REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cx9_1_A DATA FIRST_RESID 3 DATA SEQUENCE HKSEVAHRFK DLGEENFKAL VLIAFAQYLQ QCPFEDHVKL VNEVTEFAKT DATA SEQUENCE cVADESAENc DKSLHTLFGD KLcTVATLRE TYGEMADccA KQEPERNEcF DATA SEQUENCE LQHKDDNPNL PRLVRPEVDV McTAFHDNEE TFLKKYLYEI ARRHPYFYAP DATA SEQUENCE ELLFFAKRYK AAFTEccQAA DKAAcLLPKL DELRDEGKAS SAKQRLKcAS DATA SEQUENCE LQKFGERAFK AWAVARLSQR FPKAEFAEVS KLVTDLTKVH TEccHGDLLE DATA SEQUENCE cADDRADLAK YIcENQDSIS SKLKEccEKP LLEKSHcIAE VENDEMPADL DATA SEQUENCE PSLAADFVES KDVcKNYAEA KDVFLGMFLY EYARRHPDYS VVLLLRLAKT DATA SEQUENCE YETTLEKccA AADPHEcYAK VFDEFKPLVE EPQNLIKQNc ELFEQLGEYK DATA SEQUENCE FQNALLVRYT KKVPQVSTPT LVEVSRNLGK VGSKccKHPE AKRMPcAEDY DATA SEQUENCE LSVVLNQLcV LHEKTPVSDR VTKccTESLV NRRPcFSALE VDETYVPKEF DATA SEQUENCE NAETFTFHAD IcTLSEKERQ IKKQTALVEL VKHKPKATKE QLKAVMDDFA DATA SEQUENCE AFVEKccKAD DKETcFAEEG KKLVAASQAA LG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.288 175.328 -0.066 0.000 0.993 3 H CA 0.000 55.946 56.048 -0.170 0.000 1.023 3 H CB 0.000 29.579 29.762 -0.306 0.000 1.292 4 K N 0.290 120.686 120.400 -0.007 0.000 2.071 4 K HA -0.123 4.207 4.320 0.017 0.000 0.217 4 K C 0.902 177.507 176.600 0.008 0.000 1.054 4 K CA 2.298 58.579 56.287 -0.010 0.000 0.937 4 K CB -0.848 31.655 32.500 0.005 0.000 0.719 4 K HN 0.761 nan 8.250 nan 0.000 0.454 5 S N -1.114 114.618 115.700 0.053 0.000 2.640 5 S HA 0.524 5.005 4.470 0.017 0.000 0.320 5 S C 0.756 175.473 174.600 0.196 0.000 1.097 5 S CA 0.331 58.582 58.200 0.085 0.000 1.092 5 S CB 1.724 64.951 63.200 0.045 0.000 0.988 5 S HN 0.603 nan 8.310 nan 0.000 0.470 6 E N 3.946 124.299 120.200 0.254 0.000 2.107 6 E HA -0.036 4.325 4.350 0.017 0.000 0.191 6 E C 1.912 178.720 176.600 0.347 0.000 0.982 6 E CA 1.499 58.208 56.400 0.515 0.000 0.809 6 E CB -0.830 29.129 29.700 0.432 0.000 0.756 6 E HN 0.654 nan 8.360 nan 0.000 0.459 7 V N 0.531 120.602 119.914 0.263 0.000 2.295 7 V HA -0.056 4.074 4.120 0.017 0.000 0.246 7 V C 2.816 179.010 176.094 0.167 0.000 1.049 7 V CA 2.341 64.796 62.300 0.258 0.000 1.024 7 V CB -0.589 31.411 31.823 0.294 0.000 0.648 7 V HN 0.645 nan 8.190 nan 0.000 0.447 8 A N -1.125 121.750 122.820 0.091 0.000 1.917 8 A HA -0.340 3.991 4.320 0.017 0.000 0.219 8 A C 2.249 179.920 177.584 0.145 0.000 1.182 8 A CA 2.253 54.320 52.037 0.050 0.000 0.633 8 A CB -1.105 17.906 19.000 0.018 0.000 0.819 8 A HN 0.817 nan 8.150 nan 0.000 0.448 9 H N -0.780 118.337 119.070 0.077 0.000 2.357 9 H HA -0.062 4.504 4.556 0.017 0.000 0.301 9 H C 2.158 177.511 175.328 0.042 0.000 1.082 9 H CA 1.378 57.452 56.048 0.043 0.000 1.342 9 H CB 0.082 29.846 29.762 0.003 0.000 1.389 9 H HN 0.292 nan 8.280 nan 0.000 0.511 10 R N -0.019 120.537 120.500 0.093 0.000 2.092 10 R HA -0.119 4.231 4.340 0.017 0.000 0.231 10 R C 2.283 178.640 176.300 0.095 0.000 1.119 10 R CA 0.620 56.773 56.100 0.089 0.000 0.970 10 R CB -1.250 29.204 30.300 0.257 0.000 0.864 10 R HN 0.310 nan 8.270 nan 0.000 0.440 11 F N 2.413 122.297 119.950 -0.111 0.000 2.026 11 F HA -0.229 4.308 4.527 0.017 0.000 0.296 11 F C 2.247 177.951 175.800 -0.160 0.000 1.133 11 F CA 1.742 59.557 58.000 -0.308 0.000 1.188 11 F CB -0.180 38.518 39.000 -0.503 0.000 0.968 11 F HN -0.128 nan 8.300 nan 0.000 0.476 12 K N -0.442 120.000 120.400 0.069 0.000 2.077 12 K HA -0.297 4.034 4.320 0.017 0.000 0.213 12 K C 1.925 178.446 176.600 -0.133 0.000 1.051 12 K CA 1.996 58.266 56.287 -0.028 0.000 0.929 12 K CB -0.533 31.967 32.500 -0.000 0.000 0.715 12 K HN 0.349 nan 8.250 nan 0.000 0.451 13 D N 0.431 120.723 120.400 -0.179 0.000 2.194 13 D HA -0.030 4.620 4.640 0.017 0.000 0.204 13 D C 1.799 178.025 176.300 -0.125 0.000 0.964 13 D CA 0.730 54.617 54.000 -0.188 0.000 0.846 13 D CB 0.229 40.849 40.800 -0.300 0.000 0.962 13 D HN 0.121 nan 8.370 nan 0.000 0.490 14 L N -0.442 120.717 121.223 -0.106 0.000 2.249 14 L HA 0.238 4.588 4.340 0.017 0.000 0.207 14 L C 1.267 178.066 176.870 -0.119 0.000 1.090 14 L CA 0.477 55.278 54.840 -0.064 0.000 0.802 14 L CB -0.087 41.994 42.059 0.037 0.000 0.947 14 L HN 0.128 nan 8.230 nan 0.000 0.453 15 G N -0.508 108.140 108.800 -0.254 0.000 2.662 15 G HA2 -0.234 3.737 3.960 0.017 0.000 0.686 15 G HA3 -0.234 3.737 3.960 0.017 0.000 0.686 15 G C 0.066 174.653 174.900 -0.522 0.000 1.271 15 G CA -0.090 44.810 45.100 -0.333 0.000 0.816 15 G HN -0.083 nan 8.290 nan 0.000 0.608 16 E N -0.207 119.652 120.200 -0.569 0.000 2.028 16 E HA -0.096 4.264 4.350 0.017 0.000 0.191 16 E C 2.482 179.055 176.600 -0.045 0.000 0.988 16 E CA 2.188 58.338 56.400 -0.416 0.000 0.799 16 E CB -0.281 29.352 29.700 -0.111 0.000 0.755 16 E HN 0.581 nan 8.360 nan 0.000 0.447 17 E N 0.796 120.981 120.200 -0.025 0.000 2.023 17 E HA -0.173 4.187 4.350 0.017 0.000 0.196 17 E C 2.116 178.747 176.600 0.051 0.000 1.003 17 E CA 1.531 57.952 56.400 0.035 0.000 0.809 17 E CB -0.783 28.929 29.700 0.021 0.000 0.755 17 E HN 0.330 nan 8.360 nan 0.000 0.449 18 N N 0.477 119.190 118.700 0.022 0.000 2.132 18 N HA -0.185 4.565 4.740 0.017 0.000 0.191 18 N C 1.726 177.271 175.510 0.058 0.000 1.015 18 N CA 0.859 53.925 53.050 0.027 0.000 0.864 18 N CB -0.609 37.880 38.487 0.003 0.000 1.006 18 N HN 0.144 nan 8.380 nan 0.000 0.430 19 F N 1.759 121.670 119.950 -0.064 0.000 2.060 19 F HA -0.106 4.431 4.527 0.017 0.000 0.295 19 F C 2.221 178.063 175.800 0.070 0.000 1.120 19 F CA 1.417 59.415 58.000 -0.003 0.000 1.205 19 F CB -0.180 38.806 39.000 -0.023 0.000 0.986 19 F HN -0.134 nan 8.300 nan 0.000 0.470 20 K N 0.085 120.647 120.400 0.270 0.000 2.173 20 K HA -0.226 4.105 4.320 0.017 0.000 0.207 20 K C 2.175 178.813 176.600 0.062 0.000 1.046 20 K CA 1.327 57.720 56.287 0.177 0.000 0.929 20 K CB -0.478 32.145 32.500 0.205 0.000 0.720 20 K HN 0.418 nan 8.250 nan 0.000 0.453 21 A N 0.596 123.441 122.820 0.042 0.000 1.872 21 A HA -0.079 4.251 4.320 0.017 0.000 0.214 21 A C 2.014 179.591 177.584 -0.011 0.000 1.187 21 A CA 1.089 53.144 52.037 0.029 0.000 0.614 21 A CB -0.423 18.595 19.000 0.029 0.000 0.826 21 A HN 0.177 nan 8.150 nan 0.000 0.442 22 L N -0.349 120.829 121.223 -0.076 0.000 2.217 22 L HA -0.089 4.262 4.340 0.017 0.000 0.211 22 L C 2.398 179.179 176.870 -0.149 0.000 1.107 22 L CA 0.437 55.206 54.840 -0.119 0.000 0.783 22 L CB -0.311 41.655 42.059 -0.155 0.000 0.919 22 L HN 0.230 nan 8.230 nan 0.000 0.442 23 V N -0.129 119.666 119.914 -0.199 0.000 2.295 23 V HA -0.298 3.833 4.120 0.017 0.000 0.246 23 V C 2.406 178.589 176.094 0.149 0.000 1.049 23 V CA 1.574 63.821 62.300 -0.087 0.000 1.024 23 V CB -0.427 31.330 31.823 -0.110 0.000 0.648 23 V HN 0.298 nan 8.190 nan 0.000 0.447 24 L N -0.044 121.262 121.223 0.138 0.000 2.013 24 L HA -0.205 4.145 4.340 0.017 0.000 0.212 24 L C 2.177 179.134 176.870 0.144 0.000 1.073 24 L CA 2.090 57.038 54.840 0.180 0.000 0.753 24 L CB -0.453 41.691 42.059 0.141 0.000 0.890 24 L HN 0.235 nan 8.230 nan 0.000 0.432 25 I N -1.053 119.557 120.570 0.066 0.000 2.202 25 I HA -0.258 3.923 4.170 0.017 0.000 0.242 25 I C 2.606 178.747 176.117 0.039 0.000 1.091 25 I CA 1.009 62.330 61.300 0.035 0.000 1.368 25 I CB -0.732 37.266 38.000 -0.003 0.000 1.058 25 I HN 0.341 nan 8.210 nan 0.000 0.410 26 A N 1.233 124.047 122.820 -0.009 0.000 1.869 26 A HA -0.264 4.066 4.320 0.017 0.000 0.218 26 A C 2.110 179.779 177.584 0.141 0.000 1.203 26 A CA 2.038 54.043 52.037 -0.053 0.000 0.638 26 A CB -1.164 17.666 19.000 -0.282 0.000 0.831 26 A HN 0.344 nan 8.150 nan 0.000 0.450 27 F N -0.172 119.967 119.950 0.314 0.000 2.206 27 F HA 0.034 4.571 4.527 0.018 0.000 0.298 27 F C 2.813 178.780 175.800 0.278 0.000 1.090 27 F CA 0.646 58.844 58.000 0.330 0.000 1.323 27 F CB -0.747 38.433 39.000 0.299 0.000 1.028 27 F HN 0.256 nan 8.300 nan 0.000 0.492 28 A N -0.419 122.546 122.820 0.241 0.000 1.978 28 A HA -0.242 4.088 4.320 0.017 0.000 0.220 28 A C 2.076 179.702 177.584 0.070 0.000 1.170 28 A CA 1.754 53.806 52.037 0.025 0.000 0.636 28 A CB -0.710 18.264 19.000 -0.044 0.000 0.810 28 A HN 0.505 nan 8.150 nan 0.000 0.448 29 Q N -2.392 117.452 119.800 0.074 0.000 2.331 29 Q HA -0.031 4.319 4.340 0.017 0.000 0.203 29 Q C 1.460 177.367 176.000 -0.155 0.000 0.944 29 Q CA 1.035 56.797 55.803 -0.069 0.000 0.892 29 Q CB -0.062 28.588 28.738 -0.147 0.000 0.983 29 Q HN 0.883 nan 8.270 nan 0.000 0.482 30 Y N 0.279 120.603 120.300 0.040 0.000 2.222 30 Y HA 0.076 4.637 4.550 0.018 0.000 0.290 30 Y C 0.984 176.845 175.900 -0.065 0.000 1.123 30 Y CA 0.110 58.210 58.100 0.001 0.000 1.120 30 Y CB 0.358 38.830 38.460 0.020 0.000 1.060 30 Y HN -0.091 nan 8.280 nan 0.000 0.508 31 L N 2.735 124.072 121.223 0.191 0.000 2.384 31 L HA 0.080 4.430 4.340 0.017 0.000 0.258 31 L C 0.245 177.319 176.870 0.340 0.000 1.266 31 L CA 0.206 55.076 54.840 0.051 0.000 1.162 31 L CB -0.251 41.900 42.059 0.153 0.000 1.375 31 L HN 0.364 nan 8.230 nan 0.000 0.420 32 Q N 0.650 120.607 119.800 0.262 0.000 2.387 32 Q HA -0.039 4.312 4.340 0.017 0.000 0.211 32 Q C 0.851 177.037 176.000 0.309 0.000 0.952 32 Q CA 0.498 56.439 55.803 0.230 0.000 0.957 32 Q CB 0.194 29.000 28.738 0.114 0.000 1.002 32 Q HN 0.684 nan 8.270 nan 0.000 0.502 33 Q N -1.168 118.927 119.800 0.492 0.000 2.126 33 Q HA 0.128 4.479 4.340 0.017 0.000 0.233 33 Q C -0.348 175.833 176.000 0.303 0.000 0.788 33 Q CA -0.273 55.716 55.803 0.309 0.000 0.968 33 Q CB 1.247 30.037 28.738 0.087 0.000 1.163 33 Q HN 0.265 nan 8.270 nan 0.000 0.471 34 C N 4.284 123.837 119.300 0.421 0.000 2.585 34 C HA 0.269 4.739 4.460 0.017 0.000 0.406 34 C C -1.897 173.285 174.990 0.320 0.000 1.312 34 C CA -1.347 57.803 59.018 0.220 0.000 1.924 34 C CB -0.297 27.413 27.740 -0.050 0.000 2.578 34 C HN 0.249 nan 8.230 nan 0.000 0.580 35 P HA -0.086 nan 4.420 nan 0.000 0.266 35 P C 0.680 177.965 177.300 -0.026 0.000 1.186 35 P CA 0.255 63.445 63.100 0.151 0.000 0.767 35 P CB 0.319 32.052 31.700 0.055 0.000 0.820 36 F N 3.766 123.399 119.950 -0.529 0.000 2.043 36 F HA -0.234 4.303 4.527 0.017 0.000 0.297 36 F C 1.443 177.037 175.800 -0.343 0.000 1.118 36 F CA 1.750 59.175 58.000 -0.958 0.000 1.202 36 F CB -0.768 37.736 39.000 -0.827 0.000 0.965 36 F HN 0.384 nan 8.300 nan 0.000 0.482 37 E N 0.453 120.437 120.200 -0.360 0.000 2.778 37 E HA -0.008 4.352 4.350 0.017 0.000 0.318 37 E C -0.239 176.175 176.600 -0.310 0.000 1.309 37 E CA 0.906 57.070 56.400 -0.393 0.000 1.419 37 E CB -0.273 29.386 29.700 -0.069 0.000 1.150 37 E HN 0.681 nan 8.360 nan 0.000 0.492 38 D N -0.667 119.498 120.400 -0.392 0.000 1.083 38 D HA -0.116 4.534 4.640 0.017 0.000 0.827 38 D C 1.195 177.293 176.300 -0.337 0.000 0.597 38 D CA -0.258 53.566 54.000 -0.292 0.000 1.220 38 D CB -0.419 40.242 40.800 -0.232 0.000 1.950 38 D HN 0.306 nan 8.370 nan 0.000 0.370 39 H N 0.632 119.505 119.070 -0.327 0.000 2.489 39 H HA -0.021 4.545 4.556 0.017 0.000 0.295 39 H C 1.893 177.042 175.328 -0.299 0.000 1.082 39 H CA 1.461 57.344 56.048 -0.274 0.000 1.295 39 H CB 0.327 29.987 29.762 -0.169 0.000 1.380 39 H HN 0.103 nan 8.280 nan 0.000 0.548 40 V N 1.308 121.025 119.914 -0.328 0.000 2.358 40 V HA -0.256 3.875 4.120 0.017 0.000 0.246 40 V C 2.905 178.891 176.094 -0.180 0.000 1.047 40 V CA 2.312 64.436 62.300 -0.293 0.000 1.035 40 V CB -0.720 30.833 31.823 -0.450 0.000 0.658 40 V HN 0.542 nan 8.190 nan 0.000 0.452 41 K N 0.196 120.474 120.400 -0.203 0.000 2.009 41 K HA -0.246 4.085 4.320 0.017 0.000 0.210 41 K C 2.115 178.627 176.600 -0.147 0.000 1.049 41 K CA 2.155 58.349 56.287 -0.156 0.000 0.929 41 K CB -1.184 31.217 32.500 -0.166 0.000 0.714 41 K HN 0.380 nan 8.250 nan 0.000 0.440 42 L N 0.901 121.997 121.223 -0.212 0.000 1.956 42 L HA -0.161 4.190 4.340 0.017 0.000 0.216 42 L C 2.488 179.283 176.870 -0.124 0.000 1.073 42 L CA 2.268 56.948 54.840 -0.267 0.000 0.762 42 L CB -0.761 40.993 42.059 -0.509 0.000 0.889 42 L HN 0.220 nan 8.230 nan 0.000 0.433 43 V N 0.564 120.452 119.914 -0.043 0.000 2.317 43 V HA -0.406 3.724 4.120 0.017 0.000 0.251 43 V C 2.303 178.462 176.094 0.110 0.000 1.065 43 V CA 2.502 64.855 62.300 0.087 0.000 1.049 43 V CB -1.231 30.652 31.823 0.100 0.000 0.651 43 V HN 0.627 nan 8.190 nan 0.000 0.450 44 N N -0.507 118.223 118.700 0.049 0.000 2.142 44 N HA -0.159 4.591 4.740 0.017 0.000 0.186 44 N C 1.853 177.405 175.510 0.070 0.000 1.023 44 N CA 1.253 54.342 53.050 0.064 0.000 0.852 44 N CB -0.167 38.331 38.487 0.019 0.000 0.998 44 N HN 0.586 nan 8.380 nan 0.000 0.424 45 E N 0.533 120.749 120.200 0.027 0.000 2.058 45 E HA -0.150 4.211 4.350 0.017 0.000 0.194 45 E C 1.959 178.620 176.600 0.102 0.000 0.997 45 E CA 1.119 57.536 56.400 0.029 0.000 0.801 45 E CB 0.012 29.688 29.700 -0.041 0.000 0.746 45 E HN 0.164 nan 8.360 nan 0.000 0.450 46 V N 0.942 120.938 119.914 0.137 0.000 2.515 46 V HA -0.200 3.930 4.120 0.017 0.000 0.250 46 V C 2.203 178.536 176.094 0.398 0.000 1.058 46 V CA 1.909 64.370 62.300 0.267 0.000 1.064 46 V CB -0.551 31.462 31.823 0.317 0.000 0.675 46 V HN 0.299 nan 8.190 nan 0.000 0.461 47 T N -1.032 113.732 114.554 0.350 0.000 2.942 47 T HA -0.140 4.221 4.350 0.017 0.000 0.265 47 T C 2.009 176.772 174.700 0.105 0.000 1.062 47 T CA 1.397 63.701 62.100 0.339 0.000 1.139 47 T CB -0.035 69.043 68.868 0.349 0.000 0.883 47 T HN 0.508 nan 8.240 nan 0.000 0.468 48 E N 0.568 120.833 120.200 0.109 0.000 2.072 48 E HA -0.043 4.318 4.350 0.017 0.000 0.190 48 E C 1.746 178.363 176.600 0.029 0.000 0.982 48 E CA 0.558 56.980 56.400 0.037 0.000 0.803 48 E CB -0.489 29.242 29.700 0.051 0.000 0.755 48 E HN 0.673 nan 8.360 nan 0.000 0.453 49 F N 1.225 121.153 119.950 -0.037 0.000 2.095 49 F HA -0.095 4.442 4.527 0.017 0.000 0.298 49 F C 2.345 178.081 175.800 -0.106 0.000 1.104 49 F CA 1.752 59.727 58.000 -0.042 0.000 1.232 49 F CB -0.874 38.135 39.000 0.016 0.000 0.987 49 F HN 0.236 nan 8.300 nan 0.000 0.475 50 A N 0.216 122.962 122.820 -0.125 0.000 1.917 50 A HA -0.292 4.039 4.320 0.017 0.000 0.219 50 A C 2.222 179.384 177.584 -0.704 0.000 1.182 50 A CA 2.269 54.039 52.037 -0.445 0.000 0.633 50 A CB -0.830 17.827 19.000 -0.571 0.000 0.819 50 A HN 0.479 nan 8.150 nan 0.000 0.448 51 K N -0.717 119.276 120.400 -0.679 0.000 2.097 51 K HA -0.126 4.204 4.320 0.017 0.000 0.206 51 K C 2.327 178.697 176.600 -0.384 0.000 1.049 51 K CA 1.881 57.814 56.287 -0.591 0.000 0.933 51 K CB -0.408 31.856 32.500 -0.394 0.000 0.717 51 K HN 0.780 nan 8.250 nan 0.000 0.442 52 T N -1.260 113.089 114.554 -0.342 0.000 2.708 52 T HA -0.186 4.175 4.350 0.017 0.000 0.266 52 T C 2.237 176.749 174.700 -0.313 0.000 1.037 52 T CA 1.443 63.376 62.100 -0.279 0.000 1.146 52 T CB -0.920 67.805 68.868 -0.238 0.000 0.865 52 T HN 0.218 nan 8.240 nan 0.000 0.435 53 c N 1.065 119.393 118.600 -0.453 0.000 2.422 53 c HA 0.081 4.661 4.570 0.017 0.000 0.279 53 c C 2.973 176.925 174.090 -0.230 0.000 1.305 53 c CA 0.313 56.424 56.329 -0.364 0.000 1.757 53 c CB -1.259 40.980 42.510 -0.452 0.000 1.962 53 c HN 0.495 nan 8.230 nan 0.000 0.499 54 V N 1.160 120.915 119.914 -0.264 0.000 2.453 54 V HA -0.133 3.997 4.120 0.017 0.000 0.247 54 V C 2.674 178.695 176.094 -0.121 0.000 1.048 54 V CA 2.046 64.242 62.300 -0.173 0.000 1.049 54 V CB -1.143 30.541 31.823 -0.232 0.000 0.672 54 V HN 0.574 nan 8.190 nan 0.000 0.457 55 A N -0.560 122.174 122.820 -0.143 0.000 1.898 55 A HA -0.114 4.216 4.320 0.017 0.000 0.216 55 A C 1.185 178.725 177.584 -0.074 0.000 1.181 55 A CA 1.767 53.746 52.037 -0.096 0.000 0.620 55 A CB -0.120 18.820 19.000 -0.100 0.000 0.819 55 A HN 0.551 nan 8.150 nan 0.000 0.442 56 D N -1.804 118.543 120.400 -0.089 0.000 2.890 56 D HA 0.299 4.950 4.640 0.017 0.000 0.233 56 D C 0.001 176.256 176.300 -0.076 0.000 1.306 56 D CA -0.397 53.563 54.000 -0.066 0.000 0.929 56 D CB 1.128 41.893 40.800 -0.059 0.000 1.512 56 D HN 0.258 nan 8.370 nan 0.000 0.568 57 E N 1.133 121.303 120.200 -0.050 0.000 2.478 57 E HA 0.026 4.386 4.350 0.017 0.000 0.194 57 E C 1.012 177.594 176.600 -0.030 0.000 1.045 57 E CA 0.134 56.509 56.400 -0.042 0.000 0.868 57 E CB 0.405 30.096 29.700 -0.015 0.000 0.885 57 E HN 0.219 nan 8.360 nan 0.000 0.505 58 S N 1.017 116.701 115.700 -0.027 0.000 2.461 58 S HA 0.081 4.562 4.470 0.017 0.000 0.228 58 S C 1.030 175.621 174.600 -0.016 0.000 1.005 58 S CA 0.130 58.320 58.200 -0.015 0.000 0.942 58 S CB 0.039 63.232 63.200 -0.011 0.000 0.776 58 S HN 0.338 nan 8.310 nan 0.000 0.514 59 A N 1.959 124.757 122.820 -0.038 0.000 2.583 59 A HA 0.393 4.723 4.320 0.017 0.000 0.231 59 A C 0.606 178.190 177.584 -0.001 0.000 1.065 59 A CA 0.342 52.357 52.037 -0.037 0.000 0.760 59 A CB -0.325 18.623 19.000 -0.086 0.000 1.001 59 A HN 0.547 nan 8.150 nan 0.000 0.509 60 E N 0.863 121.082 120.200 0.033 0.000 2.437 60 E HA 0.263 4.623 4.350 0.017 0.000 0.263 60 E C 0.765 177.467 176.600 0.170 0.000 1.030 60 E CA 0.306 56.754 56.400 0.080 0.000 0.934 60 E CB -0.343 29.404 29.700 0.077 0.000 0.943 60 E HN 1.034 nan 8.360 nan 0.000 0.444 61 N N -0.511 118.293 118.700 0.174 0.000 2.895 61 N HA -0.239 4.511 4.740 0.017 0.000 0.237 61 N C 1.093 176.824 175.510 0.368 0.000 0.934 61 N CA 1.488 54.690 53.050 0.254 0.000 0.984 61 N CB -2.335 36.310 38.487 0.263 0.000 1.089 61 N HN 0.682 nan 8.380 nan 0.000 0.604 62 c N 0.977 119.713 118.600 0.227 0.000 2.456 62 c HA -0.034 4.547 4.570 0.017 0.000 0.279 62 c C 2.235 176.390 174.090 0.108 0.000 1.427 62 c CA 0.666 57.066 56.329 0.118 0.000 1.778 62 c CB -0.866 41.609 42.510 -0.057 0.000 1.842 62 c HN 0.600 nan 8.230 nan 0.000 0.531 63 D N 1.178 121.633 120.400 0.093 0.000 2.277 63 D HA -0.080 4.570 4.640 0.017 0.000 0.208 63 D C 0.698 177.041 176.300 0.072 0.000 0.962 63 D CA 0.629 54.665 54.000 0.060 0.000 0.865 63 D CB -0.312 40.512 40.800 0.040 0.000 0.939 63 D HN 0.385 nan 8.370 nan 0.000 0.510 64 K N 0.880 121.346 120.400 0.110 0.000 2.397 64 K HA 0.130 4.461 4.320 0.017 0.000 0.265 64 K C 0.592 177.259 176.600 0.113 0.000 0.982 64 K CA -0.038 56.313 56.287 0.107 0.000 0.931 64 K CB 0.543 33.116 32.500 0.122 0.000 0.943 64 K HN 0.156 nan 8.250 nan 0.000 0.501 65 S N 1.661 117.423 115.700 0.104 0.000 2.601 65 S HA 0.110 4.590 4.470 0.017 0.000 0.271 65 S C 1.360 176.037 174.600 0.127 0.000 1.305 65 S CA -0.926 57.340 58.200 0.109 0.000 1.022 65 S CB 0.726 64.005 63.200 0.131 0.000 0.940 65 S HN 0.427 nan 8.310 nan 0.000 0.525 66 L N 1.300 122.575 121.223 0.087 0.000 2.013 66 L HA -0.184 4.166 4.340 0.017 0.000 0.212 66 L C 2.652 179.547 176.870 0.042 0.000 1.073 66 L CA 2.069 56.934 54.840 0.042 0.000 0.753 66 L CB -1.700 40.316 42.059 -0.072 0.000 0.890 66 L HN 0.830 nan 8.230 nan 0.000 0.432 67 H N -0.776 118.361 119.070 0.112 0.000 2.290 67 H HA -0.137 4.430 4.556 0.017 0.000 0.298 67 H C 2.173 177.594 175.328 0.155 0.000 1.087 67 H CA 1.985 58.107 56.048 0.122 0.000 1.291 67 H CB -0.543 29.279 29.762 0.101 0.000 1.369 67 H HN 0.318 nan 8.280 nan 0.000 0.492 68 T N 1.917 116.620 114.554 0.248 0.000 2.684 68 T HA -0.126 4.234 4.350 0.017 0.000 0.267 68 T C 2.505 177.276 174.700 0.118 0.000 1.036 68 T CA 1.160 63.357 62.100 0.162 0.000 1.148 68 T CB -0.447 68.494 68.868 0.121 0.000 0.863 68 T HN 0.162 nan 8.240 nan 0.000 0.436 69 L N -0.322 120.969 121.223 0.113 0.000 2.017 69 L HA -0.061 4.289 4.340 0.017 0.000 0.208 69 L C 2.281 179.193 176.870 0.071 0.000 1.073 69 L CA 1.457 56.330 54.840 0.054 0.000 0.745 69 L CB -0.637 41.470 42.059 0.079 0.000 0.894 69 L HN 0.197 nan 8.230 nan 0.000 0.432 70 F N 1.054 120.996 119.950 -0.012 0.000 2.051 70 F HA -0.149 4.388 4.527 0.018 0.000 0.296 70 F C 2.310 178.049 175.800 -0.101 0.000 1.122 70 F CA 1.762 59.716 58.000 -0.076 0.000 1.201 70 F CB -0.739 38.140 39.000 -0.201 0.000 0.978 70 F HN -0.018 nan 8.300 nan 0.000 0.472 71 G N -0.432 108.347 108.800 -0.034 0.000 2.450 71 G HA2 -0.263 3.708 3.960 0.017 0.000 0.220 71 G HA3 -0.263 3.708 3.960 0.017 0.000 0.220 71 G C 1.399 176.255 174.900 -0.073 0.000 1.130 71 G CA 1.061 46.102 45.100 -0.097 0.000 0.760 71 G HN 0.353 nan 8.290 nan 0.000 0.557 72 D N 0.237 120.616 120.400 -0.035 0.000 2.144 72 D HA -0.051 4.599 4.640 0.017 0.000 0.200 72 D C 2.376 178.610 176.300 -0.110 0.000 0.978 72 D CA 0.946 54.920 54.000 -0.043 0.000 0.833 72 D CB 0.014 40.789 40.800 -0.041 0.000 0.961 72 D HN 0.221 nan 8.370 nan 0.000 0.470 73 K N 0.729 121.032 120.400 -0.161 0.000 2.025 73 K HA 0.020 4.351 4.320 0.017 0.000 0.207 73 K C 2.233 178.669 176.600 -0.272 0.000 1.049 73 K CA 0.459 56.624 56.287 -0.203 0.000 0.933 73 K CB -0.409 32.005 32.500 -0.143 0.000 0.714 73 K HN 0.048 nan 8.250 nan 0.000 0.438 74 L N 0.112 121.112 121.223 -0.371 0.000 2.081 74 L HA -0.296 4.054 4.340 0.017 0.000 0.212 74 L C 2.085 178.824 176.870 -0.218 0.000 1.080 74 L CA 1.318 55.907 54.840 -0.418 0.000 0.754 74 L CB -0.458 41.099 42.059 -0.837 0.000 0.893 74 L HN 0.336 nan 8.230 nan 0.000 0.433 75 c N -0.793 117.741 118.600 -0.110 0.000 2.522 75 c HA -0.045 4.535 4.570 0.017 0.000 0.271 75 c C 2.759 176.828 174.090 -0.035 0.000 1.425 75 c CA 0.963 57.295 56.329 0.005 0.000 1.751 75 c CB -1.197 41.357 42.510 0.073 0.000 1.775 75 c HN 0.647 nan 8.230 nan 0.000 0.557 76 T N -0.874 113.625 114.554 -0.091 0.000 3.043 76 T HA -0.009 4.352 4.350 0.017 0.000 0.263 76 T C 0.769 175.414 174.700 -0.092 0.000 1.094 76 T CA 0.680 62.724 62.100 -0.093 0.000 1.127 76 T CB -0.745 68.050 68.868 -0.123 0.000 0.905 76 T HN 0.403 nan 8.240 nan 0.000 0.490 77 V N 1.005 120.855 119.914 -0.107 0.000 2.493 77 V HA 0.632 4.762 4.120 0.017 0.000 0.292 77 V C 1.705 177.778 176.094 -0.035 0.000 1.016 77 V CA -0.457 61.790 62.300 -0.089 0.000 1.097 77 V CB -0.484 31.285 31.823 -0.090 0.000 0.947 77 V HN 0.436 nan 8.190 nan 0.000 0.479 78 A N 4.374 127.168 122.820 -0.042 0.000 1.883 78 A HA -0.140 4.190 4.320 0.017 0.000 0.217 78 A C 2.208 179.789 177.584 -0.006 0.000 1.186 78 A CA 2.486 54.507 52.037 -0.027 0.000 0.624 78 A CB -1.111 17.867 19.000 -0.037 0.000 0.822 78 A HN 1.565 nan 8.150 nan 0.000 0.444 79 T N -2.612 111.942 114.554 -0.000 0.000 3.148 79 T HA 0.128 4.488 4.350 0.017 0.000 0.253 79 T C 1.473 176.205 174.700 0.052 0.000 1.134 79 T CA 0.727 62.829 62.100 0.004 0.000 1.051 79 T CB -0.285 68.567 68.868 -0.027 0.000 0.959 79 T HN 0.104 nan 8.240 nan 0.000 0.525 80 L N 1.942 123.235 121.223 0.117 0.000 1.991 80 L HA -0.138 4.212 4.340 0.017 0.000 0.221 80 L C 2.811 179.794 176.870 0.188 0.000 1.079 80 L CA 2.031 57.014 54.840 0.239 0.000 0.778 80 L CB -0.655 41.502 42.059 0.162 0.000 0.893 80 L HN 0.275 nan 8.230 nan 0.000 0.437 81 R N -1.115 119.440 120.500 0.092 0.000 2.096 81 R HA -0.160 4.191 4.340 0.017 0.000 0.235 81 R C 2.217 178.530 176.300 0.021 0.000 1.127 81 R CA 1.643 57.776 56.100 0.056 0.000 0.968 81 R CB -0.208 30.109 30.300 0.029 0.000 0.861 81 R HN 0.594 nan 8.270 nan 0.000 0.440 82 E N -0.299 119.898 120.200 -0.005 0.000 2.046 82 E HA -0.096 4.264 4.350 0.017 0.000 0.190 82 E C 1.865 178.411 176.600 -0.091 0.000 0.982 82 E CA 1.546 57.923 56.400 -0.039 0.000 0.800 82 E CB -1.073 28.602 29.700 -0.042 0.000 0.756 82 E HN 0.540 nan 8.360 nan 0.000 0.449 83 T N -0.060 114.393 114.554 -0.168 0.000 2.639 83 T HA -0.075 4.286 4.350 0.017 0.000 0.261 83 T C 1.731 176.190 174.700 -0.401 0.000 1.053 83 T CA 1.547 63.401 62.100 -0.411 0.000 1.158 83 T CB -0.419 67.944 68.868 -0.842 0.000 0.863 83 T HN 0.552 nan 8.240 nan 0.000 0.413 84 Y N 1.130 121.445 120.300 0.025 0.000 2.462 84 Y HA 0.394 4.954 4.550 0.017 0.000 0.261 84 Y C 1.997 177.900 175.900 0.006 0.000 1.146 84 Y CA -0.242 57.878 58.100 0.033 0.000 1.283 84 Y CB -0.551 37.947 38.460 0.063 0.000 1.090 84 Y HN 0.468 nan 8.280 nan 0.000 0.526 85 G N 1.835 110.688 108.800 0.089 0.000 2.596 85 G HA2 -0.476 3.495 3.960 0.017 0.000 0.304 85 G HA3 -0.476 3.495 3.960 0.017 0.000 0.304 85 G C 1.175 176.082 174.900 0.013 0.000 1.189 85 G CA 0.729 45.850 45.100 0.036 0.000 0.986 85 G HN 0.534 nan 8.290 nan 0.000 0.548 86 E N 0.918 121.090 120.200 -0.046 0.000 2.511 86 E HA 0.199 4.559 4.350 0.017 0.000 0.196 86 E C 2.295 178.728 176.600 -0.278 0.000 1.066 86 E CA 1.156 57.480 56.400 -0.126 0.000 0.871 86 E CB -0.103 29.529 29.700 -0.114 0.000 0.863 86 E HN 0.676 nan 8.360 nan 0.000 0.520 87 M N 0.599 120.066 119.600 -0.222 0.000 2.319 87 M HA 0.045 4.536 4.480 0.017 0.000 0.265 87 M C 2.159 178.452 176.300 -0.012 0.000 1.068 87 M CA 1.403 56.597 55.300 -0.177 0.000 1.118 87 M CB 0.008 32.643 32.600 0.058 0.000 1.395 87 M HN 0.250 nan 8.290 nan 0.000 0.435 88 A N 0.617 123.462 122.820 0.042 0.000 2.024 88 A HA -0.202 4.128 4.320 0.017 0.000 0.220 88 A C 1.588 179.164 177.584 -0.013 0.000 1.164 88 A CA 2.013 54.086 52.037 0.059 0.000 0.643 88 A CB -0.922 18.116 19.000 0.063 0.000 0.806 88 A HN 0.599 nan 8.150 nan 0.000 0.451 89 D N -0.457 119.906 120.400 -0.062 0.000 2.265 89 D HA -0.125 4.526 4.640 0.017 0.000 0.208 89 D C 1.816 178.047 176.300 -0.115 0.000 0.977 89 D CA 1.212 55.168 54.000 -0.073 0.000 0.871 89 D CB -0.475 40.284 40.800 -0.069 0.000 0.925 89 D HN 0.505 nan 8.370 nan 0.000 0.485 90 c N 0.133 118.601 118.600 -0.221 0.000 2.432 90 c HA -0.095 4.486 4.570 0.017 0.000 0.280 90 c C 2.881 176.769 174.090 -0.336 0.000 1.353 90 c CA -0.136 55.949 56.329 -0.408 0.000 1.766 90 c CB -0.994 40.910 42.510 -1.011 0.000 1.924 90 c HN 0.451 nan 8.230 nan 0.000 0.509 91 c N 0.924 119.423 118.600 -0.168 0.000 2.432 91 c HA 0.050 4.631 4.570 0.017 0.000 0.282 91 c C 2.614 176.695 174.090 -0.015 0.000 1.388 91 c CA 0.938 57.259 56.329 -0.013 0.000 1.777 91 c CB -1.544 41.013 42.510 0.077 0.000 1.882 91 c HN 0.692 nan 8.230 nan 0.000 0.520 92 A N 0.123 122.922 122.820 -0.036 0.000 2.310 92 A HA 0.146 4.477 4.320 0.017 0.000 0.230 92 A C 0.655 178.224 177.584 -0.025 0.000 1.294 92 A CA 0.476 52.500 52.037 -0.021 0.000 0.898 92 A CB -0.287 18.701 19.000 -0.020 0.000 0.917 92 A HN 0.681 nan 8.150 nan 0.000 0.491 93 K N -0.458 119.922 120.400 -0.034 0.000 2.313 93 K HA 0.486 4.816 4.320 0.017 0.000 0.235 93 K C -0.511 176.087 176.600 -0.003 0.000 1.035 93 K CA -0.855 55.416 56.287 -0.026 0.000 0.868 93 K CB 0.974 33.445 32.500 -0.048 0.000 1.232 93 K HN 0.187 nan 8.250 nan 0.000 0.459 94 Q N 1.166 120.969 119.800 0.004 0.000 2.215 94 Q HA 0.175 4.526 4.340 0.017 0.000 0.256 94 Q C -0.526 175.490 176.000 0.026 0.000 0.972 94 Q CA -0.601 55.213 55.803 0.019 0.000 0.889 94 Q CB 1.566 30.313 28.738 0.016 0.000 1.281 94 Q HN 0.385 nan 8.270 nan 0.000 0.456 95 E N 2.656 122.882 120.200 0.043 0.000 2.344 95 E HA 0.063 4.423 4.350 0.017 0.000 0.270 95 E C -1.388 175.228 176.600 0.025 0.000 1.021 95 E CA -1.174 55.254 56.400 0.046 0.000 0.887 95 E CB 0.831 30.574 29.700 0.072 0.000 0.997 95 E HN 0.417 nan 8.360 nan 0.000 0.429 96 P HA 0.068 nan 4.420 nan 0.000 0.228 96 P C 0.714 178.016 177.300 0.003 0.000 1.166 96 P CA 0.441 63.536 63.100 -0.007 0.000 0.812 96 P CB 0.545 32.232 31.700 -0.022 0.000 0.857 97 E N 0.681 120.884 120.200 0.005 0.000 2.070 97 E HA -0.228 4.132 4.350 0.017 0.000 0.197 97 E C 2.261 178.857 176.600 -0.006 0.000 1.004 97 E CA 1.032 57.433 56.400 0.002 0.000 0.805 97 E CB -0.269 29.427 29.700 -0.006 0.000 0.744 97 E HN 0.215 nan 8.360 nan 0.000 0.451 98 R N 1.068 121.564 120.500 -0.006 0.000 2.119 98 R HA -0.254 4.096 4.340 0.017 0.000 0.246 98 R C 2.043 178.363 176.300 0.033 0.000 1.146 98 R CA 2.102 58.177 56.100 -0.042 0.000 0.962 98 R CB -0.207 30.110 30.300 0.029 0.000 0.863 98 R HN 0.081 nan 8.270 nan 0.000 0.442 99 N N -0.065 118.718 118.700 0.137 0.000 2.207 99 N HA -0.136 4.615 4.740 0.017 0.000 0.182 99 N C 1.385 177.007 175.510 0.187 0.000 1.020 99 N CA 1.239 54.432 53.050 0.237 0.000 0.858 99 N CB 0.045 38.604 38.487 0.121 0.000 0.991 99 N HN 0.184 nan 8.380 nan 0.000 0.427 100 E N 0.307 120.566 120.200 0.098 0.000 2.097 100 E HA -0.229 4.132 4.350 0.017 0.000 0.196 100 E C 2.098 178.726 176.600 0.046 0.000 1.000 100 E CA 0.901 57.350 56.400 0.082 0.000 0.804 100 E CB -1.088 28.651 29.700 0.065 0.000 0.740 100 E HN 0.498 nan 8.360 nan 0.000 0.454 101 c N -0.145 118.462 118.600 0.010 0.000 2.432 101 c HA -0.110 4.471 4.570 0.017 0.000 0.277 101 c C 2.637 176.774 174.090 0.079 0.000 1.249 101 c CA 0.380 56.691 56.329 -0.029 0.000 1.725 101 c CB -1.442 40.995 42.510 -0.121 0.000 2.028 101 c HN 0.370 nan 8.230 nan 0.000 0.477 102 F N 0.084 120.155 119.950 0.200 0.000 2.171 102 F HA -0.086 4.451 4.527 0.017 0.000 0.300 102 F C 2.139 178.136 175.800 0.329 0.000 1.090 102 F CA 1.060 59.230 58.000 0.283 0.000 1.293 102 F CB -0.410 38.725 39.000 0.224 0.000 1.013 102 F HN 0.179 nan 8.300 nan 0.000 0.486 103 L N 0.213 121.687 121.223 0.420 0.000 2.201 103 L HA -0.190 4.160 4.340 0.017 0.000 0.212 103 L C 2.089 179.014 176.870 0.091 0.000 1.105 103 L CA 1.687 56.684 54.840 0.261 0.000 0.775 103 L CB -0.606 41.535 42.059 0.136 0.000 0.913 103 L HN 0.154 nan 8.230 nan 0.000 0.440 104 Q N -2.044 117.758 119.800 0.004 0.000 2.360 104 Q HA -0.050 4.301 4.340 0.017 0.000 0.202 104 Q C 0.409 176.268 176.000 -0.235 0.000 0.915 104 Q CA 0.218 55.930 55.803 -0.152 0.000 0.943 104 Q CB 0.166 28.734 28.738 -0.284 0.000 1.064 104 Q HN 0.583 nan 8.270 nan 0.000 0.511 105 H N -0.673 118.471 119.070 0.123 0.000 2.662 105 H HA 0.253 4.820 4.556 0.017 0.000 0.268 105 H C -0.556 174.835 175.328 0.105 0.000 1.152 105 H CA -0.157 55.963 56.048 0.121 0.000 1.072 105 H CB 0.560 30.409 29.762 0.145 0.000 1.660 105 H HN 0.069 nan 8.280 nan 0.000 0.584 106 K N 1.417 121.891 120.400 0.124 0.000 2.237 106 K HA 0.085 4.415 4.320 0.017 0.000 0.270 106 K C -0.102 176.548 176.600 0.083 0.000 1.015 106 K CA -0.227 56.055 56.287 -0.008 0.000 0.949 106 K CB 1.167 33.474 32.500 -0.321 0.000 0.976 106 K HN -0.033 nan 8.250 nan 0.000 0.472 107 D N 1.458 121.902 120.400 0.072 0.000 2.303 107 D HA 0.033 4.683 4.640 0.017 0.000 0.236 107 D C 0.094 176.463 176.300 0.114 0.000 1.068 107 D CA -0.347 53.718 54.000 0.108 0.000 0.830 107 D CB 1.573 42.432 40.800 0.099 0.000 1.109 107 D HN 0.505 nan 8.370 nan 0.000 0.496 108 D N 2.453 122.959 120.400 0.177 0.000 2.162 108 D HA -0.133 4.518 4.640 0.017 0.000 0.203 108 D C 0.203 176.555 176.300 0.086 0.000 0.967 108 D CA 0.609 54.734 54.000 0.208 0.000 0.840 108 D CB 0.213 41.119 40.800 0.177 0.000 0.972 108 D HN 0.231 nan 8.370 nan 0.000 0.482 109 N N 0.134 118.867 118.700 0.055 0.000 2.955 109 N HA 0.165 4.916 4.740 0.017 0.000 0.242 109 N C -2.169 173.353 175.510 0.019 0.000 1.123 109 N CA -1.885 51.177 53.050 0.019 0.000 0.949 109 N CB 1.291 39.789 38.487 0.018 0.000 1.214 109 N HN 0.033 nan 8.380 nan 0.000 0.504 110 P HA -0.018 nan 4.420 nan 0.000 0.242 110 P C -0.764 176.537 177.300 0.003 0.000 1.197 110 P CA 0.333 63.441 63.100 0.014 0.000 0.765 110 P CB -0.590 31.109 31.700 -0.001 0.000 0.936 111 N N -2.459 116.235 118.700 -0.010 0.000 2.756 111 N HA -0.199 4.551 4.740 0.017 0.000 0.248 111 N C -0.857 174.645 175.510 -0.012 0.000 1.062 111 N CA 0.434 53.479 53.050 -0.008 0.000 0.696 111 N CB -2.688 35.801 38.487 0.004 0.000 0.946 111 N HN 0.167 nan 8.380 nan 0.000 0.548 112 L N -1.041 120.166 121.223 -0.027 0.000 2.448 112 L HA 0.717 5.067 4.340 0.017 0.000 0.258 112 L C -1.218 175.636 176.870 -0.027 0.000 1.104 112 L CA -1.919 52.904 54.840 -0.029 0.000 0.800 112 L CB 0.214 42.242 42.059 -0.052 0.000 1.241 112 L HN 0.128 nan 8.230 nan 0.000 0.472 113 P HA 0.173 nan 4.420 nan 0.000 0.278 113 P C -0.914 176.373 177.300 -0.022 0.000 1.238 113 P CA -0.671 62.419 63.100 -0.016 0.000 0.794 113 P CB 0.660 32.355 31.700 -0.008 0.000 0.955 114 R N 2.018 122.509 120.500 -0.015 0.000 2.585 114 R HA 0.108 4.458 4.340 0.017 0.000 0.275 114 R C -0.013 176.278 176.300 -0.015 0.000 1.018 114 R CA -0.233 55.859 56.100 -0.014 0.000 1.072 114 R CB -0.066 30.232 30.300 -0.003 0.000 0.953 114 R HN 0.508 nan 8.270 nan 0.000 0.419 115 L N 5.754 126.964 121.223 -0.021 0.000 2.410 115 L HA 0.110 4.461 4.340 0.017 0.000 0.273 115 L C -0.269 176.596 176.870 -0.009 0.000 1.144 115 L CA -0.379 54.445 54.840 -0.026 0.000 0.863 115 L CB 1.182 43.214 42.059 -0.045 0.000 1.140 115 L HN 0.502 nan 8.230 nan 0.000 0.463 116 V N 3.218 123.130 119.914 -0.004 0.000 2.334 116 V HA 0.409 4.539 4.120 0.017 0.000 0.281 116 V C 0.189 176.296 176.094 0.023 0.000 1.016 116 V CA -0.973 61.334 62.300 0.011 0.000 0.832 116 V CB 1.247 33.078 31.823 0.013 0.000 0.999 116 V HN 0.821 nan 8.190 nan 0.000 0.439 117 R N 5.892 126.413 120.500 0.035 0.000 2.446 117 R HA 0.288 4.638 4.340 0.017 0.000 0.314 117 R C -2.099 174.242 176.300 0.069 0.000 1.003 117 R CA -0.866 55.270 56.100 0.061 0.000 1.018 117 R CB 0.394 30.735 30.300 0.070 0.000 0.945 117 R HN 0.684 nan 8.270 nan 0.000 0.419 118 P HA 0.060 nan 4.420 nan 0.000 0.274 118 P C -0.750 176.603 177.300 0.090 0.000 1.260 118 P CA -0.355 62.797 63.100 0.086 0.000 0.793 118 P CB 0.464 32.228 31.700 0.107 0.000 1.048 119 E N -0.280 119.962 120.200 0.070 0.000 2.408 119 E HA 0.004 4.364 4.350 0.017 0.000 0.259 119 E C 1.435 178.079 176.600 0.073 0.000 1.110 119 E CA -0.211 56.224 56.400 0.057 0.000 0.929 119 E CB 0.312 30.036 29.700 0.039 0.000 0.971 119 E HN 0.041 nan 8.360 nan 0.000 0.438 120 V N 2.225 122.171 119.914 0.053 0.000 2.380 120 V HA -0.305 3.825 4.120 0.017 0.000 0.251 120 V C 1.160 177.290 176.094 0.060 0.000 1.063 120 V CA 2.392 64.722 62.300 0.050 0.000 1.055 120 V CB -0.454 31.371 31.823 0.002 0.000 0.657 120 V HN 0.546 nan 8.190 nan 0.000 0.455 121 D N -0.800 119.625 120.400 0.041 0.000 2.183 121 D HA -0.087 4.563 4.640 0.017 0.000 0.205 121 D C 2.051 178.374 176.300 0.038 0.000 0.962 121 D CA 0.812 54.829 54.000 0.029 0.000 0.849 121 D CB -0.376 40.432 40.800 0.013 0.000 0.978 121 D HN 0.270 nan 8.370 nan 0.000 0.488 122 V N 0.868 120.812 119.914 0.050 0.000 2.287 122 V HA -0.306 3.824 4.120 0.017 0.000 0.248 122 V C 2.381 178.519 176.094 0.073 0.000 1.053 122 V CA 1.609 63.944 62.300 0.058 0.000 1.027 122 V CB -0.439 31.425 31.823 0.068 0.000 0.646 122 V HN 0.252 nan 8.190 nan 0.000 0.447 123 M N -1.280 118.395 119.600 0.125 0.000 2.067 123 M HA -0.228 4.263 4.480 0.017 0.000 0.260 123 M C 2.419 178.718 176.300 -0.003 0.000 1.069 123 M CA 2.071 57.473 55.300 0.169 0.000 1.117 123 M CB -0.689 32.166 32.600 0.425 0.000 1.334 123 M HN 0.424 nan 8.290 nan 0.000 0.407 124 c N -0.058 118.603 118.600 0.101 0.000 2.429 124 c HA -0.118 4.462 4.570 0.017 0.000 0.277 124 c C 2.874 176.997 174.090 0.056 0.000 1.262 124 c CA 1.320 57.702 56.329 0.089 0.000 1.733 124 c CB -1.029 41.525 42.510 0.073 0.000 2.010 124 c HN 0.572 nan 8.230 nan 0.000 0.483 125 T N 0.988 115.553 114.554 0.018 0.000 2.746 125 T HA -0.133 4.227 4.350 0.017 0.000 0.267 125 T C 2.064 176.767 174.700 0.006 0.000 1.039 125 T CA 1.664 63.770 62.100 0.011 0.000 1.142 125 T CB -0.353 68.517 68.868 0.003 0.000 0.866 125 T HN 0.649 nan 8.240 nan 0.000 0.444 126 A N 1.026 123.803 122.820 -0.073 0.000 1.877 126 A HA -0.013 4.317 4.320 0.017 0.000 0.216 126 A C 1.987 179.397 177.584 -0.291 0.000 1.186 126 A CA 1.370 53.329 52.037 -0.131 0.000 0.620 126 A CB -1.044 17.907 19.000 -0.082 0.000 0.822 126 A HN 0.470 nan 8.150 nan 0.000 0.443 127 F N 0.443 119.912 119.950 -0.801 0.000 2.043 127 F HA -0.316 4.222 4.527 0.017 0.000 0.297 127 F C 2.312 177.965 175.800 -0.245 0.000 1.121 127 F CA 2.704 60.242 58.000 -0.770 0.000 1.199 127 F CB -0.823 37.723 39.000 -0.757 0.000 0.968 127 F HN 0.547 nan 8.300 nan 0.000 0.478 128 H N -0.573 118.448 119.070 -0.082 0.000 2.319 128 H HA -0.178 4.388 4.556 0.017 0.000 0.299 128 H C 1.984 177.225 175.328 -0.146 0.000 1.092 128 H CA 2.279 58.267 56.048 -0.100 0.000 1.302 128 H CB -0.540 29.240 29.762 0.030 0.000 1.373 128 H HN 0.289 nan 8.280 nan 0.000 0.497 129 D N -0.288 120.131 120.400 0.032 0.000 2.264 129 D HA -0.094 4.556 4.640 0.017 0.000 0.208 129 D C 0.009 176.247 176.300 -0.103 0.000 0.966 129 D CA 1.019 55.017 54.000 -0.004 0.000 0.864 129 D CB 0.051 40.894 40.800 0.071 0.000 0.933 129 D HN 0.490 nan 8.370 nan 0.000 0.499 130 N N -0.068 118.548 118.700 -0.141 0.000 3.049 130 N HA -0.029 4.721 4.740 0.017 0.000 0.241 130 N C 0.113 175.527 175.510 -0.159 0.000 1.323 130 N CA -0.072 52.898 53.050 -0.134 0.000 0.824 130 N CB 0.923 39.381 38.487 -0.048 0.000 1.557 130 N HN -0.254 nan 8.380 nan 0.000 0.612 131 E N 0.917 120.938 120.200 -0.298 0.000 2.023 131 E HA -0.207 4.153 4.350 0.017 0.000 0.196 131 E C 0.062 176.609 176.600 -0.089 0.000 1.003 131 E CA 1.287 57.472 56.400 -0.359 0.000 0.809 131 E CB 0.123 29.486 29.700 -0.562 0.000 0.755 131 E HN 0.550 nan 8.360 nan 0.000 0.449 132 E N -0.206 119.955 120.200 -0.065 0.000 2.238 132 E HA -0.017 4.343 4.350 0.017 0.000 0.264 132 E C -0.368 176.256 176.600 0.039 0.000 1.136 132 E CA 1.019 57.423 56.400 0.006 0.000 0.929 132 E CB 0.324 30.029 29.700 0.009 0.000 1.010 132 E HN 0.153 nan 8.360 nan 0.000 0.440 133 T N 3.146 117.734 114.554 0.058 0.000 6.268 133 T HA -0.207 4.154 4.350 0.017 0.000 0.279 133 T C 0.525 175.197 174.700 -0.046 0.000 2.178 133 T CA 0.223 62.360 62.100 0.062 0.000 3.728 133 T CB -1.699 67.220 68.868 0.085 0.000 0.735 133 T HN 0.434 nan 8.240 nan 0.000 0.335 134 F N 2.800 122.669 119.950 -0.135 0.000 2.075 134 F HA 0.058 4.595 4.527 0.017 0.000 0.297 134 F C 1.810 177.506 175.800 -0.172 0.000 1.113 134 F CA 1.564 59.467 58.000 -0.161 0.000 1.218 134 F CB -0.244 38.672 39.000 -0.140 0.000 0.984 134 F HN 0.216 nan 8.300 nan 0.000 0.472 135 L N 0.455 121.633 121.223 -0.074 0.000 2.093 135 L HA -0.143 4.207 4.340 0.017 0.000 0.208 135 L C 2.308 179.076 176.870 -0.171 0.000 1.085 135 L CA 1.549 56.301 54.840 -0.147 0.000 0.755 135 L CB -1.388 40.693 42.059 0.037 0.000 0.904 135 L HN 0.073 nan 8.230 nan 0.000 0.435 136 K N -0.133 120.208 120.400 -0.099 0.000 2.062 136 K HA -0.133 4.198 4.320 0.017 0.000 0.205 136 K C 2.064 178.534 176.600 -0.217 0.000 1.051 136 K CA 0.732 57.005 56.287 -0.023 0.000 0.941 136 K CB -0.259 32.361 32.500 0.200 0.000 0.719 136 K HN 0.083 nan 8.250 nan 0.000 0.440 137 K N -0.236 119.771 120.400 -0.656 0.000 2.113 137 K HA -0.183 4.147 4.320 0.017 0.000 0.208 137 K C 2.236 178.596 176.600 -0.401 0.000 1.047 137 K CA 1.326 57.041 56.287 -0.953 0.000 0.928 137 K CB -0.526 31.449 32.500 -0.875 0.000 0.716 137 K HN 0.046 nan 8.250 nan 0.000 0.446 138 Y N -0.633 119.418 120.300 -0.415 0.000 2.286 138 Y HA -0.019 4.541 4.550 0.017 0.000 0.293 138 Y C 2.042 177.791 175.900 -0.252 0.000 1.124 138 Y CA 0.863 58.737 58.100 -0.376 0.000 1.178 138 Y CB -0.184 37.939 38.460 -0.563 0.000 1.010 138 Y HN 0.217 nan 8.280 nan 0.000 0.536 139 L N -0.124 120.992 121.223 -0.178 0.000 2.042 139 L HA -0.176 4.175 4.340 0.017 0.000 0.210 139 L C 2.226 179.086 176.870 -0.017 0.000 1.076 139 L CA 2.388 57.179 54.840 -0.082 0.000 0.749 139 L CB -1.422 40.627 42.059 -0.016 0.000 0.893 139 L HN 0.511 nan 8.230 nan 0.000 0.432 140 Y N -0.120 120.120 120.300 -0.099 0.000 2.224 140 Y HA -0.197 4.363 4.550 0.018 0.000 0.289 140 Y C 2.261 178.110 175.900 -0.084 0.000 1.146 140 Y CA 1.847 59.911 58.100 -0.059 0.000 1.182 140 Y CB 0.016 38.526 38.460 0.083 0.000 0.983 140 Y HN 0.267 nan 8.280 nan 0.000 0.524 141 E N 0.164 120.214 120.200 -0.250 0.000 2.107 141 E HA -0.118 4.242 4.350 0.017 0.000 0.191 141 E C 2.127 178.581 176.600 -0.243 0.000 0.982 141 E CA 0.923 57.118 56.400 -0.340 0.000 0.809 141 E CB -0.058 29.518 29.700 -0.206 0.000 0.756 141 E HN 0.492 nan 8.360 nan 0.000 0.459 142 I N 1.416 121.879 120.570 -0.177 0.000 2.233 142 I HA -0.133 4.047 4.170 0.017 0.000 0.243 142 I C 2.510 178.598 176.117 -0.048 0.000 1.093 142 I CA 0.841 62.092 61.300 -0.083 0.000 1.380 142 I CB -1.767 36.141 38.000 -0.154 0.000 1.067 142 I HN -0.083 nan 8.210 nan 0.000 0.413 143 A N 1.951 124.709 122.820 -0.103 0.000 1.892 143 A HA -0.243 4.088 4.320 0.017 0.000 0.218 143 A C 2.382 179.912 177.584 -0.089 0.000 1.188 143 A CA 2.305 54.300 52.037 -0.069 0.000 0.631 143 A CB -0.760 18.209 19.000 -0.052 0.000 0.822 143 A HN 0.582 nan 8.150 nan 0.000 0.447 144 R N -1.077 119.310 120.500 -0.188 0.000 2.307 144 R HA 0.103 4.453 4.340 0.017 0.000 0.199 144 R C 1.746 177.949 176.300 -0.161 0.000 1.000 144 R CA 0.951 56.945 56.100 -0.177 0.000 1.023 144 R CB -0.213 29.932 30.300 -0.258 0.000 0.908 144 R HN 0.457 nan 8.270 nan 0.000 0.473 145 R N -0.131 120.255 120.500 -0.189 0.000 2.189 145 R HA 0.077 4.428 4.340 0.017 0.000 0.203 145 R C -0.054 175.972 176.300 -0.456 0.000 1.012 145 R CA 0.685 56.603 56.100 -0.304 0.000 1.015 145 R CB 0.268 30.368 30.300 -0.333 0.000 0.938 145 R HN 0.376 nan 8.270 nan 0.000 0.472 146 H N -0.028 119.028 119.070 -0.024 0.000 2.348 146 H HA 0.162 4.729 4.556 0.017 0.000 0.232 146 H C -1.897 173.473 175.328 0.070 0.000 1.419 146 H CA -1.755 54.338 56.048 0.074 0.000 1.416 146 H CB 1.102 30.919 29.762 0.091 0.000 1.510 146 H HN 0.016 nan 8.280 nan 0.000 0.507 147 P HA -0.190 nan 4.420 nan 0.000 0.222 147 P C 0.297 177.443 177.300 -0.258 0.000 1.147 147 P CA 1.269 64.265 63.100 -0.174 0.000 0.790 147 P CB 0.278 31.768 31.700 -0.349 0.000 0.780 148 Y N -2.504 117.855 120.300 0.099 0.000 2.458 148 Y HA 0.273 4.834 4.550 0.018 0.000 0.256 148 Y C 0.919 176.921 175.900 0.170 0.000 1.159 148 Y CA -0.741 57.413 58.100 0.091 0.000 1.261 148 Y CB -0.433 38.061 38.460 0.056 0.000 1.119 148 Y HN -0.209 nan 8.280 nan 0.000 0.524 149 F N 1.132 121.202 119.950 0.201 0.000 2.502 149 F HA 0.082 4.619 4.527 0.018 0.000 0.371 149 F C 0.417 176.333 175.800 0.193 0.000 1.083 149 F CA -1.116 57.003 58.000 0.198 0.000 1.174 149 F CB -0.178 38.915 39.000 0.155 0.000 1.096 149 F HN 0.081 nan 8.300 nan 0.000 0.545 150 Y N 6.117 126.504 120.300 0.145 0.000 2.865 150 Y HA 0.050 4.611 4.550 0.018 0.000 0.338 150 Y C 1.154 177.208 175.900 0.256 0.000 1.269 150 Y CA 0.216 58.404 58.100 0.146 0.000 1.585 150 Y CB 0.729 39.226 38.460 0.061 0.000 1.224 150 Y HN 0.800 nan 8.280 nan 0.000 0.554 151 A N 7.261 129.902 122.820 -0.297 0.000 1.877 151 A HA -0.111 4.220 4.320 0.017 0.000 0.216 151 A C -0.414 177.045 177.584 -0.208 0.000 1.186 151 A CA 1.462 53.392 52.037 -0.178 0.000 0.620 151 A CB -1.727 17.156 19.000 -0.195 0.000 0.822 151 A HN 0.752 nan 8.150 nan 0.000 0.443 152 P HA -0.189 nan 4.420 nan 0.000 0.217 152 P C 1.348 178.659 177.300 0.017 0.000 1.148 152 P CA 1.529 64.496 63.100 -0.221 0.000 0.828 152 P CB -0.034 31.510 31.700 -0.261 0.000 0.783 153 E N -0.663 119.638 120.200 0.169 0.000 2.106 153 E HA -0.125 4.236 4.350 0.017 0.000 0.192 153 E C 1.941 178.858 176.600 0.528 0.000 0.984 153 E CA 0.704 57.344 56.400 0.401 0.000 0.806 153 E CB -0.477 29.602 29.700 0.632 0.000 0.750 153 E HN 0.209 nan 8.360 nan 0.000 0.458 154 L N 0.612 122.111 121.223 0.461 0.000 2.131 154 L HA -0.207 4.143 4.340 0.017 0.000 0.210 154 L C 2.503 179.505 176.870 0.219 0.000 1.092 154 L CA 0.409 55.417 54.840 0.281 0.000 0.759 154 L CB -0.192 41.904 42.059 0.063 0.000 0.903 154 L HN 0.232 nan 8.230 nan 0.000 0.435 155 L N -0.962 120.347 121.223 0.143 0.000 2.141 155 L HA -0.206 4.144 4.340 0.017 0.000 0.209 155 L C 2.122 179.049 176.870 0.095 0.000 1.094 155 L CA 1.567 56.461 54.840 0.091 0.000 0.763 155 L CB -0.610 41.475 42.059 0.044 0.000 0.908 155 L HN 0.182 nan 8.230 nan 0.000 0.437 156 F N -1.059 118.836 119.950 -0.092 0.000 2.206 156 F HA -0.164 4.374 4.527 0.017 0.000 0.298 156 F C 1.881 177.534 175.800 -0.244 0.000 1.090 156 F CA 1.238 59.087 58.000 -0.252 0.000 1.323 156 F CB -0.359 38.336 39.000 -0.509 0.000 1.028 156 F HN 0.055 nan 8.300 nan 0.000 0.492 157 F N 0.882 120.829 119.950 -0.005 0.000 2.146 157 F HA -0.041 4.496 4.527 0.017 0.000 0.298 157 F C 2.685 178.514 175.800 0.048 0.000 1.096 157 F CA 1.181 59.146 58.000 -0.058 0.000 1.275 157 F CB -1.565 37.503 39.000 0.113 0.000 1.008 157 F HN 0.074 nan 8.300 nan 0.000 0.480 158 A N 0.409 123.388 122.820 0.265 0.000 1.903 158 A HA -0.298 4.033 4.320 0.017 0.000 0.219 158 A C 2.208 179.884 177.584 0.154 0.000 1.191 158 A CA 2.277 54.439 52.037 0.208 0.000 0.638 158 A CB -0.832 18.233 19.000 0.109 0.000 0.823 158 A HN 0.400 nan 8.150 nan 0.000 0.451 159 K N -1.136 119.278 120.400 0.023 0.000 2.283 159 K HA -0.043 4.287 4.320 0.017 0.000 0.202 159 K C 2.201 178.768 176.600 -0.056 0.000 1.048 159 K CA 1.088 57.365 56.287 -0.017 0.000 0.948 159 K CB -0.087 32.368 32.500 -0.075 0.000 0.742 159 K HN 0.424 nan 8.250 nan 0.000 0.458 160 R N -0.619 119.792 120.500 -0.147 0.000 2.127 160 R HA -0.004 4.346 4.340 0.017 0.000 0.217 160 R C 1.790 178.049 176.300 -0.068 0.000 1.074 160 R CA 0.820 56.811 56.100 -0.182 0.000 0.991 160 R CB -0.102 29.988 30.300 -0.351 0.000 0.895 160 R HN 0.205 nan 8.270 nan 0.000 0.450 161 Y N 1.089 121.430 120.300 0.068 0.000 2.207 161 Y HA -0.274 4.286 4.550 0.017 0.000 0.287 161 Y C 2.458 178.529 175.900 0.285 0.000 1.156 161 Y CA 1.542 59.754 58.100 0.186 0.000 1.182 161 Y CB -0.008 38.565 38.460 0.188 0.000 0.979 161 Y HN -0.036 nan 8.280 nan 0.000 0.521 162 K N 0.081 120.693 120.400 0.354 0.000 2.217 162 K HA -0.098 4.232 4.320 0.017 0.000 0.202 162 K C 2.177 178.927 176.600 0.249 0.000 1.051 162 K CA 0.873 57.372 56.287 0.354 0.000 0.952 162 K CB -0.169 32.496 32.500 0.275 0.000 0.736 162 K HN 0.249 nan 8.250 nan 0.000 0.453 163 A N 0.973 123.872 122.820 0.130 0.000 1.897 163 A HA -0.021 4.309 4.320 0.017 0.000 0.215 163 A C 2.295 179.893 177.584 0.023 0.000 1.181 163 A CA 1.534 53.609 52.037 0.063 0.000 0.620 163 A CB -0.673 18.329 19.000 0.003 0.000 0.821 163 A HN 0.424 nan 8.150 nan 0.000 0.443 164 A N -1.272 121.546 122.820 -0.003 0.000 1.933 164 A HA 0.031 4.362 4.320 0.017 0.000 0.218 164 A C 1.950 179.403 177.584 -0.218 0.000 1.175 164 A CA 1.414 53.382 52.037 -0.116 0.000 0.628 164 A CB -0.647 18.252 19.000 -0.168 0.000 0.814 164 A HN 0.455 nan 8.150 nan 0.000 0.444 165 F N 0.149 119.979 119.950 -0.199 0.000 2.098 165 F HA -0.089 4.448 4.527 0.017 0.000 0.294 165 F C 2.824 178.318 175.800 -0.511 0.000 1.107 165 F CA 1.964 59.650 58.000 -0.523 0.000 1.234 165 F CB -0.877 37.479 39.000 -1.074 0.000 1.002 165 F HN 0.110 nan 8.300 nan 0.000 0.472 166 T N -0.529 113.963 114.554 -0.104 0.000 2.699 166 T HA -0.294 4.067 4.350 0.017 0.000 0.268 166 T C 1.828 176.550 174.700 0.036 0.000 1.036 166 T CA 1.887 64.047 62.100 0.099 0.000 1.147 166 T CB -0.377 68.626 68.868 0.225 0.000 0.862 166 T HN 0.332 nan 8.240 nan 0.000 0.446 167 E N -0.339 119.856 120.200 -0.009 0.000 2.017 167 E HA -0.139 4.221 4.350 0.017 0.000 0.193 167 E C 2.231 178.799 176.600 -0.054 0.000 0.997 167 E CA 1.506 57.892 56.400 -0.024 0.000 0.804 167 E CB -0.181 29.496 29.700 -0.038 0.000 0.757 167 E HN 0.484 nan 8.360 nan 0.000 0.448 168 c N 0.177 118.708 118.600 -0.116 0.000 2.468 168 c HA 0.047 4.628 4.570 0.017 0.000 0.277 168 c C 2.250 176.277 174.090 -0.105 0.000 1.400 168 c CA -0.164 56.087 56.329 -0.131 0.000 1.770 168 c CB -0.652 41.732 42.510 -0.211 0.000 1.905 168 c HN 0.588 nan 8.230 nan 0.000 0.519 169 c N 1.831 120.373 118.600 -0.095 0.000 2.509 169 c HA 0.091 4.672 4.570 0.017 0.000 0.301 169 c C 1.912 176.012 174.090 0.018 0.000 1.317 169 c CA 0.732 57.043 56.329 -0.030 0.000 1.667 169 c CB -2.367 40.145 42.510 0.003 0.000 1.717 169 c HN 0.837 nan 8.230 nan 0.000 0.595 170 Q N -2.035 117.769 119.800 0.006 0.000 2.023 170 Q HA 0.578 4.929 4.340 0.017 0.000 0.221 170 Q C -0.198 175.801 176.000 -0.001 0.000 0.806 170 Q CA 0.334 56.146 55.803 0.015 0.000 1.052 170 Q CB -0.561 28.201 28.738 0.040 0.000 1.229 170 Q HN 0.559 nan 8.270 nan 0.000 0.440 171 A N 0.353 123.162 122.820 -0.017 0.000 2.279 171 A HA 0.952 5.283 4.320 0.017 0.000 0.303 171 A C 1.547 179.119 177.584 -0.020 0.000 1.108 171 A CA -0.059 51.965 52.037 -0.021 0.000 0.830 171 A CB 0.646 19.626 19.000 -0.034 0.000 1.106 171 A HN 0.943 nan 8.150 nan 0.000 0.493 172 A N 0.562 123.371 122.820 -0.017 0.000 1.873 172 A HA 0.210 4.540 4.320 0.017 0.000 0.218 172 A C 1.156 178.728 177.584 -0.020 0.000 1.193 172 A CA 2.380 54.408 52.037 -0.016 0.000 0.629 172 A CB -1.043 17.948 19.000 -0.014 0.000 0.826 172 A HN 1.465 nan 8.150 nan 0.000 0.447 173 D N -0.970 119.416 120.400 -0.024 0.000 2.454 173 D HA 0.572 5.223 4.640 0.017 0.000 0.247 173 D C 0.515 176.792 176.300 -0.038 0.000 1.129 173 D CA -0.074 53.909 54.000 -0.027 0.000 0.877 173 D CB 0.555 41.341 40.800 -0.024 0.000 1.082 173 D HN 0.419 nan 8.370 nan 0.000 0.537 174 K N 0.701 121.075 120.400 -0.042 0.000 2.031 174 K HA 0.084 4.414 4.320 0.017 0.000 0.205 174 K C 2.701 179.257 176.600 -0.073 0.000 1.049 174 K CA 1.461 57.711 56.287 -0.062 0.000 0.939 174 K CB 0.149 32.616 32.500 -0.056 0.000 0.717 174 K HN 0.454 nan 8.250 nan 0.000 0.438 175 A N 1.565 124.354 122.820 -0.053 0.000 1.933 175 A HA -0.103 4.228 4.320 0.017 0.000 0.218 175 A C 2.393 179.947 177.584 -0.051 0.000 1.175 175 A CA 1.808 53.816 52.037 -0.050 0.000 0.628 175 A CB -0.808 18.175 19.000 -0.029 0.000 0.814 175 A HN 0.320 nan 8.150 nan 0.000 0.444 176 A N -1.172 121.622 122.820 -0.043 0.000 1.933 176 A HA -0.201 4.130 4.320 0.017 0.000 0.218 176 A C 2.389 179.942 177.584 -0.051 0.000 1.175 176 A CA 1.702 53.715 52.037 -0.040 0.000 0.628 176 A CB -1.344 17.637 19.000 -0.032 0.000 0.814 176 A HN 0.710 nan 8.150 nan 0.000 0.444 177 c N -1.128 117.434 118.600 -0.063 0.000 2.496 177 c HA 0.048 4.629 4.570 0.017 0.000 0.281 177 c C 2.517 176.542 174.090 -0.107 0.000 1.250 177 c CA 1.230 57.511 56.329 -0.079 0.000 1.717 177 c CB -1.291 41.167 42.510 -0.086 0.000 2.082 177 c HN 0.620 nan 8.230 nan 0.000 0.472 178 L N -0.053 121.087 121.223 -0.138 0.000 2.095 178 L HA -0.015 4.336 4.340 0.017 0.000 0.204 178 L C 2.350 179.124 176.870 -0.160 0.000 1.080 178 L CA 0.967 55.682 54.840 -0.208 0.000 0.759 178 L CB -0.342 41.543 42.059 -0.290 0.000 0.914 178 L HN 0.305 nan 8.230 nan 0.000 0.439 179 L N 0.126 121.287 121.223 -0.102 0.000 2.056 179 L HA -0.077 4.274 4.340 0.017 0.000 0.207 179 L C -0.369 176.471 176.870 -0.051 0.000 1.078 179 L CA 1.888 56.691 54.840 -0.063 0.000 0.749 179 L CB -2.192 39.846 42.059 -0.036 0.000 0.901 179 L HN 0.118 nan 8.230 nan 0.000 0.433 180 P HA -0.192 nan 4.420 nan 0.000 0.215 180 P C 1.568 178.833 177.300 -0.059 0.000 1.157 180 P CA 1.467 64.541 63.100 -0.043 0.000 0.874 180 P CB 0.066 31.742 31.700 -0.039 0.000 0.790 181 K N -0.561 119.787 120.400 -0.086 0.000 2.032 181 K HA -0.112 4.218 4.320 0.017 0.000 0.209 181 K C 2.094 178.619 176.600 -0.125 0.000 1.048 181 K CA 1.258 57.477 56.287 -0.112 0.000 0.927 181 K CB -0.833 31.579 32.500 -0.148 0.000 0.712 181 K HN 0.119 nan 8.250 nan 0.000 0.441 182 L N 0.773 121.935 121.223 -0.101 0.000 2.093 182 L HA -0.194 4.157 4.340 0.017 0.000 0.208 182 L C 1.689 178.552 176.870 -0.012 0.000 1.085 182 L CA 0.991 55.810 54.840 -0.035 0.000 0.755 182 L CB -0.456 41.630 42.059 0.044 0.000 0.904 182 L HN 0.201 nan 8.230 nan 0.000 0.435 183 D N 0.336 120.725 120.400 -0.019 0.000 2.097 183 D HA -0.168 4.482 4.640 0.017 0.000 0.195 183 D C 2.099 178.389 176.300 -0.016 0.000 0.989 183 D CA 1.136 55.132 54.000 -0.006 0.000 0.827 183 D CB -0.055 40.741 40.800 -0.005 0.000 0.966 183 D HN 0.366 nan 8.370 nan 0.000 0.456 184 E N 0.013 120.195 120.200 -0.031 0.000 2.118 184 E HA -0.156 4.204 4.350 0.017 0.000 0.195 184 E C 1.879 178.467 176.600 -0.021 0.000 0.992 184 E CA 0.424 56.812 56.400 -0.021 0.000 0.804 184 E CB 0.017 29.705 29.700 -0.019 0.000 0.741 184 E HN 0.121 nan 8.360 nan 0.000 0.458 185 L N 0.967 122.140 121.223 -0.082 0.000 2.027 185 L HA -0.131 4.220 4.340 0.017 0.000 0.206 185 L C 2.361 179.181 176.870 -0.083 0.000 1.074 185 L CA 1.549 56.305 54.840 -0.140 0.000 0.745 185 L CB -0.959 40.807 42.059 -0.488 0.000 0.898 185 L HN 0.090 nan 8.230 nan 0.000 0.433 186 R N -0.028 120.462 120.500 -0.015 0.000 2.097 186 R HA -0.204 4.146 4.340 0.017 0.000 0.236 186 R C 1.886 178.173 176.300 -0.022 0.000 1.135 186 R CA 2.087 58.188 56.100 0.001 0.000 0.934 186 R CB -0.390 29.929 30.300 0.032 0.000 0.846 186 R HN 0.353 nan 8.270 nan 0.000 0.431 187 D N 0.376 120.773 120.400 -0.005 0.000 2.156 187 D HA -0.201 4.449 4.640 0.017 0.000 0.190 187 D C 1.919 178.236 176.300 0.028 0.000 0.998 187 D CA 1.749 55.753 54.000 0.008 0.000 0.842 187 D CB -0.456 40.344 40.800 0.000 0.000 0.974 187 D HN 0.396 nan 8.370 nan 0.000 0.447 188 E N -0.016 120.217 120.200 0.056 0.000 2.070 188 E HA -0.147 4.213 4.350 0.017 0.000 0.197 188 E C 2.208 178.832 176.600 0.039 0.000 1.004 188 E CA 1.127 57.615 56.400 0.148 0.000 0.805 188 E CB -0.389 29.490 29.700 0.297 0.000 0.744 188 E HN 0.334 nan 8.360 nan 0.000 0.451 189 G N 1.332 109.979 108.800 -0.256 0.000 2.469 189 G HA2 -0.322 3.648 3.960 0.017 0.000 0.219 189 G HA3 -0.322 3.648 3.960 0.017 0.000 0.219 189 G C 1.473 176.299 174.900 -0.123 0.000 1.150 189 G CA 1.147 45.936 45.100 -0.520 0.000 0.763 189 G HN 0.149 nan 8.290 nan 0.000 0.561 190 K N 0.352 120.722 120.400 -0.050 0.000 2.116 190 K HA 0.258 4.588 4.320 0.017 0.000 0.203 190 K C 2.938 179.585 176.600 0.078 0.000 1.052 190 K CA 0.750 57.053 56.287 0.027 0.000 0.952 190 K CB -0.139 32.378 32.500 0.029 0.000 0.729 190 K HN 0.258 nan 8.250 nan 0.000 0.446 191 A N 0.753 123.627 122.820 0.091 0.000 1.877 191 A HA -0.195 4.135 4.320 0.017 0.000 0.216 191 A C 2.199 179.856 177.584 0.122 0.000 1.186 191 A CA 2.065 54.175 52.037 0.120 0.000 0.620 191 A CB -0.868 18.232 19.000 0.167 0.000 0.822 191 A HN 0.266 nan 8.150 nan 0.000 0.443 192 S N -0.798 114.999 115.700 0.161 0.000 2.383 192 S HA -0.152 4.328 4.470 0.017 0.000 0.229 192 S C 2.299 176.901 174.600 0.004 0.000 1.030 192 S CA 1.970 60.256 58.200 0.144 0.000 1.002 192 S CB -0.405 62.994 63.200 0.332 0.000 0.829 192 S HN 0.589 nan 8.310 nan 0.000 0.467 193 S N 0.249 115.988 115.700 0.065 0.000 2.387 193 S HA 0.106 4.586 4.470 0.017 0.000 0.226 193 S C 2.069 176.690 174.600 0.035 0.000 1.026 193 S CA 1.134 59.353 58.200 0.033 0.000 0.972 193 S CB -0.621 62.730 63.200 0.252 0.000 0.814 193 S HN 0.679 nan 8.310 nan 0.000 0.477 194 A N 1.068 123.923 122.820 0.058 0.000 1.902 194 A HA -0.098 4.232 4.320 0.017 0.000 0.217 194 A C 2.102 179.695 177.584 0.015 0.000 1.181 194 A CA 1.817 53.880 52.037 0.045 0.000 0.623 194 A CB -0.568 18.465 19.000 0.055 0.000 0.818 194 A HN 0.561 nan 8.150 nan 0.000 0.443 195 K N -0.633 119.773 120.400 0.011 0.000 2.025 195 K HA -0.161 4.169 4.320 0.017 0.000 0.207 195 K C 2.340 178.919 176.600 -0.034 0.000 1.049 195 K CA 1.569 57.849 56.287 -0.011 0.000 0.933 195 K CB -0.181 32.325 32.500 0.010 0.000 0.714 195 K HN 0.633 nan 8.250 nan 0.000 0.438 196 Q N -0.504 119.271 119.800 -0.042 0.000 2.061 196 Q HA -0.204 4.146 4.340 0.017 0.000 0.204 196 Q C 2.246 178.229 176.000 -0.029 0.000 0.984 196 Q CA 1.715 57.494 55.803 -0.039 0.000 0.846 196 Q CB -0.162 28.521 28.738 -0.092 0.000 0.902 196 Q HN 0.050 nan 8.270 nan 0.000 0.421 197 R N 0.238 120.720 120.500 -0.029 0.000 2.189 197 R HA -0.055 4.295 4.340 0.017 0.000 0.223 197 R C 1.986 178.266 176.300 -0.034 0.000 1.092 197 R CA 0.852 56.932 56.100 -0.034 0.000 0.989 197 R CB -0.712 29.575 30.300 -0.022 0.000 0.876 197 R HN 0.391 nan 8.270 nan 0.000 0.457 198 L N -0.022 121.182 121.223 -0.032 0.000 2.209 198 L HA 0.279 4.629 4.340 0.017 0.000 0.207 198 L C 2.216 179.047 176.870 -0.066 0.000 1.094 198 L CA 1.690 56.508 54.840 -0.037 0.000 0.790 198 L CB -0.362 41.675 42.059 -0.037 0.000 0.932 198 L HN 0.070 nan 8.230 nan 0.000 0.447 199 K N -0.698 119.648 120.400 -0.089 0.000 2.020 199 K HA -0.186 4.144 4.320 0.017 0.000 0.212 199 K C 2.158 178.754 176.600 -0.007 0.000 1.050 199 K CA 2.257 58.485 56.287 -0.098 0.000 0.929 199 K CB -0.914 31.556 32.500 -0.051 0.000 0.714 199 K HN 0.446 nan 8.250 nan 0.000 0.443 200 c N -0.605 117.989 118.600 -0.010 0.000 2.462 200 c HA 0.020 4.600 4.570 0.017 0.000 0.278 200 c C 2.671 176.742 174.090 -0.031 0.000 1.253 200 c CA 0.600 56.914 56.329 -0.024 0.000 1.713 200 c CB -1.194 41.292 42.510 -0.040 0.000 2.049 200 c HN 0.590 nan 8.230 nan 0.000 0.477 201 A N 0.855 123.654 122.820 -0.035 0.000 1.884 201 A HA -0.244 4.087 4.320 0.017 0.000 0.219 201 A C 2.253 179.824 177.584 -0.021 0.000 1.197 201 A CA 2.636 54.648 52.037 -0.042 0.000 0.637 201 A CB -1.124 17.856 19.000 -0.033 0.000 0.827 201 A HN 0.563 nan 8.150 nan 0.000 0.450 202 S N -0.674 115.058 115.700 0.053 0.000 2.380 202 S HA -0.192 4.289 4.470 0.017 0.000 0.229 202 S C 1.835 176.541 174.600 0.178 0.000 1.043 202 S CA 1.598 59.918 58.200 0.199 0.000 1.038 202 S CB -0.458 62.824 63.200 0.138 0.000 0.872 202 S HN 0.443 nan 8.310 nan 0.000 0.456 203 L N 1.823 123.104 121.223 0.097 0.000 2.083 203 L HA -0.102 4.248 4.340 0.017 0.000 0.209 203 L C 2.826 179.690 176.870 -0.010 0.000 1.083 203 L CA 2.387 57.248 54.840 0.035 0.000 0.752 203 L CB -1.522 40.459 42.059 -0.130 0.000 0.899 203 L HN 0.468 nan 8.230 nan 0.000 0.433 204 Q N -1.009 118.764 119.800 -0.046 0.000 2.137 204 Q HA -0.146 4.204 4.340 0.017 0.000 0.198 204 Q C 2.510 178.439 176.000 -0.118 0.000 0.960 204 Q CA 1.762 57.520 55.803 -0.074 0.000 0.847 204 Q CB -0.795 27.894 28.738 -0.081 0.000 0.915 204 Q HN 0.408 nan 8.270 nan 0.000 0.448 205 K N -1.126 119.145 120.400 -0.215 0.000 2.067 205 K HA 0.141 4.471 4.320 0.017 0.000 0.203 205 K C 1.713 178.075 176.600 -0.397 0.000 1.048 205 K CA 1.142 57.174 56.287 -0.426 0.000 0.954 205 K CB -0.439 31.586 32.500 -0.791 0.000 0.737 205 K HN 0.728 nan 8.250 nan 0.000 0.444 206 F N -0.063 119.892 119.950 0.008 0.000 2.749 206 F HA 0.383 4.922 4.527 0.020 0.000 0.300 206 F C 1.286 177.107 175.800 0.036 0.000 1.103 206 F CA 0.272 58.284 58.000 0.021 0.000 1.342 206 F CB 0.709 39.723 39.000 0.022 0.000 1.098 206 F HN 0.487 nan 8.300 nan 0.000 0.586 207 G N 1.034 109.933 108.800 0.164 0.000 2.781 207 G HA2 -0.270 3.701 3.960 0.017 0.000 0.683 207 G HA3 -0.270 3.701 3.960 0.017 0.000 0.683 207 G C 0.351 175.336 174.900 0.141 0.000 1.390 207 G CA -0.031 45.137 45.100 0.112 0.000 0.850 207 G HN 0.290 nan 8.290 nan 0.000 0.557 208 E N -0.237 120.017 120.200 0.089 0.000 2.051 208 E HA -0.184 4.177 4.350 0.017 0.000 0.192 208 E C 2.527 179.231 176.600 0.173 0.000 0.991 208 E CA 1.343 57.801 56.400 0.096 0.000 0.799 208 E CB -0.071 29.651 29.700 0.037 0.000 0.748 208 E HN 0.537 nan 8.360 nan 0.000 0.449 209 R N 0.152 120.736 120.500 0.141 0.000 2.083 209 R HA -0.184 4.166 4.340 0.017 0.000 0.237 209 R C 2.230 178.632 176.300 0.169 0.000 1.137 209 R CA 1.478 57.666 56.100 0.146 0.000 0.951 209 R CB -0.359 30.011 30.300 0.116 0.000 0.851 209 R HN 0.200 nan 8.270 nan 0.000 0.434 210 A N 0.305 123.227 122.820 0.171 0.000 1.940 210 A HA -0.202 4.128 4.320 0.017 0.000 0.219 210 A C 2.021 179.722 177.584 0.195 0.000 1.176 210 A CA 1.379 53.509 52.037 0.155 0.000 0.631 210 A CB -0.790 18.295 19.000 0.142 0.000 0.814 210 A HN 0.543 nan 8.150 nan 0.000 0.446 211 F N 0.689 120.690 119.950 0.084 0.000 2.102 211 F HA -0.148 4.390 4.527 0.019 0.000 0.298 211 F C 2.290 178.185 175.800 0.158 0.000 1.105 211 F CA 2.105 60.152 58.000 0.077 0.000 1.239 211 F CB -0.071 38.936 39.000 0.012 0.000 0.991 211 F HN 0.094 nan 8.300 nan 0.000 0.474 212 K N 0.243 120.876 120.400 0.388 0.000 2.103 212 K HA -0.205 4.125 4.320 0.017 0.000 0.207 212 K C 2.252 178.954 176.600 0.170 0.000 1.048 212 K CA 1.224 57.673 56.287 0.270 0.000 0.930 212 K CB -0.649 31.980 32.500 0.214 0.000 0.716 212 K HN 0.375 nan 8.250 nan 0.000 0.444 213 A N 1.063 123.976 122.820 0.155 0.000 1.877 213 A HA -0.205 4.125 4.320 0.017 0.000 0.216 213 A C 1.965 179.581 177.584 0.054 0.000 1.186 213 A CA 1.426 53.526 52.037 0.105 0.000 0.620 213 A CB -0.993 18.066 19.000 0.099 0.000 0.822 213 A HN 0.584 nan 8.150 nan 0.000 0.443 214 W N 0.576 121.792 121.300 -0.139 0.000 2.317 214 W HA -0.218 4.452 4.660 0.016 0.000 0.318 214 W C 2.533 178.920 176.519 -0.219 0.000 1.227 214 W CA 2.791 60.002 57.345 -0.223 0.000 1.269 214 W CB -0.303 28.937 29.460 -0.366 0.000 1.155 214 W HN 0.369 nan 8.180 nan 0.000 0.484 215 A N -0.309 122.535 122.820 0.040 0.000 1.877 215 A HA -0.205 4.125 4.320 0.017 0.000 0.216 215 A C 2.000 179.501 177.584 -0.137 0.000 1.186 215 A CA 2.469 54.471 52.037 -0.058 0.000 0.620 215 A CB -1.323 17.767 19.000 0.151 0.000 0.822 215 A HN 0.213 nan 8.150 nan 0.000 0.443 216 V N -0.038 119.851 119.914 -0.041 0.000 2.324 216 V HA -0.306 3.825 4.120 0.017 0.000 0.250 216 V C 3.019 179.062 176.094 -0.085 0.000 1.060 216 V CA 2.086 64.384 62.300 -0.003 0.000 1.042 216 V CB -1.375 30.507 31.823 0.099 0.000 0.650 216 V HN 0.644 nan 8.190 nan 0.000 0.450 217 A N -0.093 122.601 122.820 -0.210 0.000 1.845 217 A HA -0.218 4.112 4.320 0.017 0.000 0.215 217 A C 2.368 179.723 177.584 -0.382 0.000 1.195 217 A CA 1.863 53.727 52.037 -0.290 0.000 0.616 217 A CB -0.584 18.199 19.000 -0.361 0.000 0.832 217 A HN 0.366 nan 8.150 nan 0.000 0.443 218 R N 0.012 120.143 120.500 -0.615 0.000 2.083 218 R HA -0.038 4.313 4.340 0.017 0.000 0.237 218 R C 2.004 178.061 176.300 -0.406 0.000 1.137 218 R CA 1.649 57.374 56.100 -0.625 0.000 0.951 218 R CB -1.202 28.503 30.300 -0.992 0.000 0.851 218 R HN 0.590 nan 8.270 nan 0.000 0.434 219 L N -0.010 121.039 121.223 -0.291 0.000 2.141 219 L HA -0.097 4.253 4.340 0.017 0.000 0.209 219 L C 2.163 178.953 176.870 -0.132 0.000 1.094 219 L CA 1.200 55.917 54.840 -0.205 0.000 0.763 219 L CB -0.247 41.810 42.059 -0.002 0.000 0.908 219 L HN 0.116 nan 8.230 nan 0.000 0.437 220 S N -0.717 114.948 115.700 -0.059 0.000 2.423 220 S HA -0.171 4.309 4.470 0.017 0.000 0.231 220 S C 1.869 176.390 174.600 -0.131 0.000 1.014 220 S CA 0.944 59.147 58.200 0.005 0.000 0.965 220 S CB -0.087 63.140 63.200 0.045 0.000 0.785 220 S HN 0.474 nan 8.310 nan 0.000 0.495 221 Q N 0.216 119.890 119.800 -0.210 0.000 2.187 221 Q HA 0.068 4.419 4.340 0.017 0.000 0.199 221 Q C 2.294 178.150 176.000 -0.240 0.000 0.957 221 Q CA 0.804 56.474 55.803 -0.222 0.000 0.857 221 Q CB -0.016 28.579 28.738 -0.238 0.000 0.929 221 Q HN 0.212 nan 8.270 nan 0.000 0.453 222 R N -0.238 120.048 120.500 -0.358 0.000 2.100 222 R HA 0.046 4.396 4.340 0.017 0.000 0.220 222 R C 0.095 176.118 176.300 -0.461 0.000 1.091 222 R CA 0.964 56.742 56.100 -0.536 0.000 0.986 222 R CB 0.422 30.179 30.300 -0.905 0.000 0.888 222 R HN 0.084 nan 8.270 nan 0.000 0.444 223 F N 0.799 120.730 119.950 -0.032 0.000 2.530 223 F HA 0.350 4.888 4.527 0.018 0.000 0.318 223 F C -1.615 174.195 175.800 0.016 0.000 1.356 223 F CA -1.917 56.079 58.000 -0.007 0.000 1.135 223 F CB 1.731 40.736 39.000 0.008 0.000 1.315 223 F HN -0.021 nan 8.300 nan 0.000 0.549 224 P HA -0.045 nan 4.420 nan 0.000 0.245 224 P C 0.638 177.973 177.300 0.059 0.000 1.212 224 P CA 0.809 63.926 63.100 0.029 0.000 0.774 224 P CB 0.204 31.859 31.700 -0.076 0.000 0.999 225 K N -0.473 119.985 120.400 0.098 0.000 2.361 225 K HA 0.251 4.581 4.320 0.017 0.000 0.194 225 K C 1.083 177.750 176.600 0.111 0.000 1.032 225 K CA -0.169 56.166 56.287 0.080 0.000 1.048 225 K CB 0.247 32.775 32.500 0.046 0.000 0.842 225 K HN 0.052 nan 8.250 nan 0.000 0.526 226 A N 1.854 124.767 122.820 0.155 0.000 2.425 226 A HA 0.062 4.393 4.320 0.017 0.000 0.242 226 A C -0.190 177.511 177.584 0.195 0.000 1.077 226 A CA -0.120 51.997 52.037 0.134 0.000 0.781 226 A CB 0.197 19.274 19.000 0.128 0.000 1.020 226 A HN 0.193 nan 8.150 nan 0.000 0.494 227 E N 0.068 120.321 120.200 0.089 0.000 2.374 227 E HA 0.152 4.512 4.350 0.017 0.000 0.260 227 E C 0.348 176.830 176.600 -0.196 0.000 1.101 227 E CA -0.175 56.252 56.400 0.045 0.000 0.907 227 E CB 0.479 30.191 29.700 0.021 0.000 1.014 227 E HN 0.642 nan 8.360 nan 0.000 0.427 228 F N 2.231 121.793 119.950 -0.647 0.000 2.154 228 F HA -0.294 4.244 4.527 0.018 0.000 0.301 228 F C 1.940 177.532 175.800 -0.347 0.000 1.087 228 F CA 1.872 59.339 58.000 -0.889 0.000 1.274 228 F CB 0.046 38.618 39.000 -0.715 0.000 1.009 228 F HN 0.569 nan 8.300 nan 0.000 0.485 229 A N -0.247 122.417 122.820 -0.260 0.000 1.902 229 A HA -0.238 4.092 4.320 0.017 0.000 0.217 229 A C 2.019 179.457 177.584 -0.244 0.000 1.181 229 A CA 1.887 53.783 52.037 -0.235 0.000 0.623 229 A CB -0.861 18.102 19.000 -0.060 0.000 0.818 229 A HN 0.512 nan 8.150 nan 0.000 0.443 230 E N -0.326 119.776 120.200 -0.163 0.000 2.072 230 E HA -0.080 4.280 4.350 0.017 0.000 0.190 230 E C 1.813 178.355 176.600 -0.097 0.000 0.982 230 E CA 1.249 57.601 56.400 -0.081 0.000 0.803 230 E CB -0.299 29.385 29.700 -0.026 0.000 0.755 230 E HN 0.204 nan 8.360 nan 0.000 0.453 231 V N 0.426 120.249 119.914 -0.152 0.000 2.282 231 V HA -0.291 3.839 4.120 0.017 0.000 0.249 231 V C 2.444 178.421 176.094 -0.194 0.000 1.057 231 V CA 2.061 64.300 62.300 -0.101 0.000 1.032 231 V CB -0.838 30.936 31.823 -0.081 0.000 0.645 231 V HN 0.376 nan 8.190 nan 0.000 0.447 232 S N -1.076 114.358 115.700 -0.443 0.000 2.399 232 S HA -0.224 4.257 4.470 0.017 0.000 0.231 232 S C 2.153 176.637 174.600 -0.193 0.000 1.022 232 S CA 1.662 59.617 58.200 -0.409 0.000 0.983 232 S CB -0.255 62.504 63.200 -0.736 0.000 0.803 232 S HN 0.523 nan 8.310 nan 0.000 0.480 233 K N 0.828 121.132 120.400 -0.160 0.000 2.062 233 K HA 0.053 4.384 4.320 0.017 0.000 0.205 233 K C 2.124 178.681 176.600 -0.071 0.000 1.051 233 K CA 1.033 57.255 56.287 -0.109 0.000 0.941 233 K CB -0.459 31.983 32.500 -0.098 0.000 0.719 233 K HN 0.430 nan 8.250 nan 0.000 0.440 234 L N 1.217 122.432 121.223 -0.014 0.000 2.083 234 L HA -0.160 4.191 4.340 0.017 0.000 0.209 234 L C 2.521 179.434 176.870 0.071 0.000 1.083 234 L CA 1.198 56.072 54.840 0.057 0.000 0.752 234 L CB -0.555 41.582 42.059 0.129 0.000 0.899 234 L HN 0.099 nan 8.230 nan 0.000 0.433 235 V N -3.720 116.225 119.914 0.052 0.000 2.591 235 V HA -0.165 3.965 4.120 0.017 0.000 0.249 235 V C 2.260 178.415 176.094 0.103 0.000 1.053 235 V CA 1.961 64.322 62.300 0.102 0.000 1.068 235 V CB -0.455 31.423 31.823 0.093 0.000 0.689 235 V HN 0.311 nan 8.190 nan 0.000 0.462 236 T N 1.138 115.715 114.554 0.038 0.000 2.684 236 T HA -0.170 4.191 4.350 0.017 0.000 0.267 236 T C 1.589 176.304 174.700 0.026 0.000 1.036 236 T CA 2.309 64.424 62.100 0.026 0.000 1.148 236 T CB -0.472 68.384 68.868 -0.019 0.000 0.863 236 T HN 0.679 nan 8.240 nan 0.000 0.436 237 D N 0.709 121.111 120.400 0.004 0.000 2.194 237 D HA 0.059 4.709 4.640 0.017 0.000 0.204 237 D C 2.104 178.435 176.300 0.052 0.000 0.964 237 D CA 0.284 54.282 54.000 -0.003 0.000 0.846 237 D CB -0.435 40.333 40.800 -0.055 0.000 0.962 237 D HN 0.277 nan 8.370 nan 0.000 0.490 238 L N 0.755 122.046 121.223 0.114 0.000 2.079 238 L HA -0.190 4.161 4.340 0.017 0.000 0.210 238 L C 2.461 179.509 176.870 0.297 0.000 1.081 238 L CA 1.475 56.440 54.840 0.207 0.000 0.752 238 L CB -0.196 42.029 42.059 0.276 0.000 0.896 238 L HN 0.119 nan 8.230 nan 0.000 0.433 239 T N -1.303 113.400 114.554 0.248 0.000 2.851 239 T HA -0.231 4.130 4.350 0.017 0.000 0.262 239 T C 1.988 176.683 174.700 -0.008 0.000 1.043 239 T CA 1.365 63.553 62.100 0.146 0.000 1.140 239 T CB -0.086 68.871 68.868 0.147 0.000 0.872 239 T HN 0.241 nan 8.240 nan 0.000 0.446 240 K N 0.597 121.000 120.400 0.006 0.000 2.113 240 K HA -0.112 4.218 4.320 0.017 0.000 0.208 240 K C 2.276 178.855 176.600 -0.035 0.000 1.047 240 K CA 1.939 58.209 56.287 -0.027 0.000 0.928 240 K CB -0.580 31.907 32.500 -0.022 0.000 0.716 240 K HN 0.412 nan 8.250 nan 0.000 0.446 241 V N -0.435 119.466 119.914 -0.022 0.000 2.379 241 V HA -0.178 3.952 4.120 0.017 0.000 0.245 241 V C 1.735 177.757 176.094 -0.120 0.000 1.044 241 V CA 1.798 64.053 62.300 -0.074 0.000 1.036 241 V CB -0.543 31.221 31.823 -0.100 0.000 0.664 241 V HN 0.374 nan 8.190 nan 0.000 0.453 242 H N 0.836 119.861 119.070 -0.075 0.000 2.321 242 H HA -0.095 4.472 4.556 0.018 0.000 0.300 242 H C 2.548 177.780 175.328 -0.161 0.000 1.087 242 H CA 2.606 58.586 56.048 -0.113 0.000 1.319 242 H CB -0.571 29.109 29.762 -0.138 0.000 1.379 242 H HN 0.450 nan 8.280 nan 0.000 0.501 243 T N 0.076 114.576 114.554 -0.089 0.000 2.653 243 T HA -0.248 4.112 4.350 0.017 0.000 0.268 243 T C 1.900 176.576 174.700 -0.040 0.000 1.035 243 T CA 1.919 63.957 62.100 -0.102 0.000 1.154 243 T CB -0.228 68.566 68.868 -0.124 0.000 0.862 243 T HN 0.332 nan 8.240 nan 0.000 0.441 244 E N 0.213 120.389 120.200 -0.039 0.000 2.072 244 E HA -0.042 4.318 4.350 0.017 0.000 0.190 244 E C 2.031 178.652 176.600 0.035 0.000 0.982 244 E CA 0.769 57.162 56.400 -0.012 0.000 0.803 244 E CB -0.627 29.059 29.700 -0.023 0.000 0.755 244 E HN 0.499 nan 8.360 nan 0.000 0.453 245 c N -0.105 118.487 118.600 -0.014 0.000 2.485 245 c HA 0.009 4.590 4.570 0.017 0.000 0.283 245 c C 2.323 176.438 174.090 0.042 0.000 1.478 245 c CA 0.217 56.538 56.329 -0.014 0.000 1.741 245 c CB -1.506 40.912 42.510 -0.154 0.000 1.675 245 c HN 0.578 nan 8.230 nan 0.000 0.573 246 c N -1.967 116.666 118.600 0.055 0.000 2.558 246 c HA 0.004 4.585 4.570 0.017 0.000 0.288 246 c C 2.624 176.770 174.090 0.094 0.000 1.338 246 c CA 0.215 56.576 56.329 0.054 0.000 1.760 246 c CB -1.373 41.144 42.510 0.012 0.000 2.159 246 c HN 0.694 nan 8.230 nan 0.000 0.518 247 H N 0.962 120.042 119.070 0.017 0.000 2.390 247 H HA -0.107 4.459 4.556 0.017 0.000 0.298 247 H C 1.858 177.243 175.328 0.095 0.000 1.106 247 H CA 1.975 58.045 56.048 0.038 0.000 1.297 247 H CB -0.085 29.694 29.762 0.029 0.000 1.375 247 H HN 0.568 nan 8.280 nan 0.000 0.509 248 G N 0.662 109.563 108.800 0.170 0.000 2.143 248 G HA2 -0.192 3.778 3.960 0.017 0.000 0.175 248 G HA3 -0.192 3.778 3.960 0.017 0.000 0.175 248 G C -0.341 174.655 174.900 0.161 0.000 1.004 248 G CA 0.227 45.435 45.100 0.181 0.000 0.671 248 G HN 0.544 nan 8.290 nan 0.000 0.512 249 D N 0.935 121.454 120.400 0.198 0.000 2.412 249 D HA 0.351 5.002 4.640 0.017 0.000 0.224 249 D C 1.704 178.113 176.300 0.181 0.000 1.093 249 D CA -0.577 53.548 54.000 0.208 0.000 0.850 249 D CB 1.158 42.116 40.800 0.264 0.000 1.046 249 D HN 0.133 nan 8.370 nan 0.000 0.507 250 L N 5.321 126.623 121.223 0.132 0.000 2.013 250 L HA -0.205 4.145 4.340 0.017 0.000 0.212 250 L C 1.760 178.691 176.870 0.101 0.000 1.073 250 L CA 1.826 56.733 54.840 0.111 0.000 0.753 250 L CB -0.547 41.503 42.059 -0.015 0.000 0.890 250 L HN 0.551 nan 8.230 nan 0.000 0.432 251 L N -0.884 120.363 121.223 0.039 0.000 2.027 251 L HA -0.175 4.175 4.340 0.017 0.000 0.206 251 L C 2.625 179.554 176.870 0.098 0.000 1.074 251 L CA 1.338 56.180 54.840 0.005 0.000 0.745 251 L CB -0.547 41.395 42.059 -0.194 0.000 0.898 251 L HN 0.251 nan 8.230 nan 0.000 0.433 252 E N -0.627 119.674 120.200 0.168 0.000 2.085 252 E HA -0.270 4.090 4.350 0.017 0.000 0.194 252 E C 2.264 178.926 176.600 0.104 0.000 0.994 252 E CA 1.514 58.003 56.400 0.148 0.000 0.801 252 E CB -0.523 29.268 29.700 0.152 0.000 0.743 252 E HN 0.511 nan 8.360 nan 0.000 0.453 253 c N -0.076 118.592 118.600 0.115 0.000 2.425 253 c HA 0.006 4.587 4.570 0.017 0.000 0.277 253 c C 2.670 176.805 174.090 0.074 0.000 1.280 253 c CA 1.249 57.618 56.329 0.068 0.000 1.744 253 c CB -1.082 41.480 42.510 0.087 0.000 1.989 253 c HN 0.464 nan 8.230 nan 0.000 0.491 254 A N 0.313 123.237 122.820 0.174 0.000 1.897 254 A HA -0.067 4.263 4.320 0.017 0.000 0.215 254 A C 1.820 179.473 177.584 0.115 0.000 1.181 254 A CA 1.997 54.157 52.037 0.206 0.000 0.620 254 A CB -0.761 18.362 19.000 0.205 0.000 0.821 254 A HN 0.583 nan 8.150 nan 0.000 0.443 255 D N 0.626 121.082 120.400 0.093 0.000 2.123 255 D HA -0.139 4.511 4.640 0.017 0.000 0.196 255 D C 1.417 177.752 176.300 0.058 0.000 0.992 255 D CA 1.489 55.536 54.000 0.077 0.000 0.833 255 D CB -0.288 40.565 40.800 0.088 0.000 0.954 255 D HN 0.456 nan 8.370 nan 0.000 0.455 256 D N 0.060 120.484 120.400 0.041 0.000 2.117 256 D HA -0.076 4.574 4.640 0.017 0.000 0.198 256 D C 2.153 178.458 176.300 0.009 0.000 0.982 256 D CA 0.592 54.602 54.000 0.016 0.000 0.828 256 D CB -0.059 40.737 40.800 -0.007 0.000 0.967 256 D HN 0.183 nan 8.370 nan 0.000 0.464 257 R N 0.838 121.336 120.500 -0.003 0.000 2.091 257 R HA -0.091 4.259 4.340 0.017 0.000 0.238 257 R C 2.406 178.729 176.300 0.038 0.000 1.136 257 R CA 1.245 57.342 56.100 -0.005 0.000 0.959 257 R CB -0.242 30.040 30.300 -0.029 0.000 0.856 257 R HN 0.080 nan 8.270 nan 0.000 0.437 258 A N 1.406 124.259 122.820 0.056 0.000 1.883 258 A HA -0.222 4.109 4.320 0.017 0.000 0.217 258 A C 1.611 179.231 177.584 0.059 0.000 1.186 258 A CA 1.930 54.003 52.037 0.059 0.000 0.624 258 A CB -0.484 18.553 19.000 0.061 0.000 0.822 258 A HN 0.200 nan 8.150 nan 0.000 0.444 259 D N -0.612 119.822 120.400 0.057 0.000 2.117 259 D HA -0.121 4.530 4.640 0.017 0.000 0.197 259 D C 1.834 178.186 176.300 0.087 0.000 0.987 259 D CA 1.198 55.237 54.000 0.065 0.000 0.829 259 D CB -0.332 40.497 40.800 0.047 0.000 0.961 259 D HN 0.327 nan 8.370 nan 0.000 0.460 260 L N 0.923 122.191 121.223 0.074 0.000 2.027 260 L HA -0.019 4.332 4.340 0.017 0.000 0.206 260 L C 2.194 179.136 176.870 0.120 0.000 1.074 260 L CA 1.565 56.467 54.840 0.103 0.000 0.745 260 L CB -0.784 41.317 42.059 0.070 0.000 0.898 260 L HN -0.046 nan 8.230 nan 0.000 0.433 261 A N -0.701 122.166 122.820 0.078 0.000 1.972 261 A HA -0.283 4.048 4.320 0.017 0.000 0.219 261 A C 2.401 180.011 177.584 0.044 0.000 1.169 261 A CA 2.004 54.075 52.037 0.057 0.000 0.635 261 A CB -0.582 18.446 19.000 0.048 0.000 0.810 261 A HN 0.494 nan 8.150 nan 0.000 0.446 262 K N -1.605 118.833 120.400 0.064 0.000 2.002 262 K HA -0.205 4.125 4.320 0.017 0.000 0.209 262 K C 1.952 178.588 176.600 0.060 0.000 1.048 262 K CA 1.829 58.149 56.287 0.056 0.000 0.930 262 K CB -0.475 32.067 32.500 0.071 0.000 0.714 262 K HN 0.475 nan 8.250 nan 0.000 0.438 263 Y N 1.094 121.388 120.300 -0.010 0.000 2.224 263 Y HA -0.129 4.431 4.550 0.017 0.000 0.289 263 Y C 1.677 177.551 175.900 -0.042 0.000 1.146 263 Y CA 1.564 59.651 58.100 -0.021 0.000 1.182 263 Y CB -0.057 38.392 38.460 -0.018 0.000 0.983 263 Y HN 0.057 nan 8.280 nan 0.000 0.524 264 I N -1.074 119.438 120.570 -0.097 0.000 2.226 264 I HA -0.373 3.807 4.170 0.017 0.000 0.245 264 I C 2.369 178.342 176.117 -0.240 0.000 1.100 264 I CA 1.283 62.459 61.300 -0.207 0.000 1.374 264 I CB -0.549 37.405 38.000 -0.076 0.000 1.057 264 I HN 0.325 nan 8.210 nan 0.000 0.413 265 c N 0.406 118.918 118.600 -0.147 0.000 2.457 265 c HA -0.100 4.480 4.570 0.017 0.000 0.278 265 c C 2.616 176.620 174.090 -0.144 0.000 1.309 265 c CA 0.508 56.765 56.329 -0.120 0.000 1.735 265 c CB -0.995 41.479 42.510 -0.061 0.000 1.992 265 c HN 0.484 nan 8.230 nan 0.000 0.493 266 E N 0.995 121.095 120.200 -0.166 0.000 2.085 266 E HA -0.139 4.221 4.350 0.017 0.000 0.194 266 E C 1.104 177.572 176.600 -0.219 0.000 0.994 266 E CA 0.940 57.242 56.400 -0.164 0.000 0.801 266 E CB -0.141 29.476 29.700 -0.139 0.000 0.743 266 E HN 0.656 nan 8.360 nan 0.000 0.453 267 N N 0.895 119.379 118.700 -0.360 0.000 2.327 267 N HA 0.024 4.775 4.740 0.017 0.000 0.231 267 N C 0.784 176.131 175.510 -0.272 0.000 1.130 267 N CA -0.013 52.830 53.050 -0.345 0.000 0.845 267 N CB 0.517 38.676 38.487 -0.546 0.000 1.073 267 N HN 0.252 nan 8.380 nan 0.000 0.496 268 Q N 1.310 120.978 119.800 -0.220 0.000 2.047 268 Q HA -0.269 4.082 4.340 0.017 0.000 0.211 268 Q C 1.925 177.833 176.000 -0.153 0.000 1.005 268 Q CA 2.717 58.409 55.803 -0.186 0.000 0.866 268 Q CB -0.508 28.154 28.738 -0.127 0.000 0.938 268 Q HN 0.622 nan 8.270 nan 0.000 0.414 269 D N 0.403 120.734 120.400 -0.115 0.000 2.191 269 D HA -0.252 4.398 4.640 0.017 0.000 0.190 269 D C 1.799 178.049 176.300 -0.084 0.000 1.007 269 D CA 2.188 56.138 54.000 -0.083 0.000 0.865 269 D CB -0.930 39.829 40.800 -0.068 0.000 0.929 269 D HN 0.478 nan 8.370 nan 0.000 0.447 270 S N -1.631 114.004 115.700 -0.108 0.000 2.603 270 S HA 0.323 4.803 4.470 0.017 0.000 0.220 270 S C 1.683 176.212 174.600 -0.119 0.000 0.967 270 S CA 0.565 58.709 58.200 -0.093 0.000 0.920 270 S CB 0.066 63.212 63.200 -0.090 0.000 0.773 270 S HN 0.686 nan 8.310 nan 0.000 0.529 271 I N -0.377 120.078 120.570 -0.191 0.000 3.570 271 I HA 0.304 4.484 4.170 0.017 0.000 0.270 271 I C 0.738 176.698 176.117 -0.263 0.000 1.162 271 I CA 0.172 61.281 61.300 -0.319 0.000 1.413 271 I CB 0.863 38.524 38.000 -0.566 0.000 1.437 271 I HN 0.351 nan 8.210 nan 0.000 0.457 272 S N -0.741 114.840 115.700 -0.199 0.000 2.597 272 S HA 0.175 4.655 4.470 0.017 0.000 0.274 272 S C 0.089 174.666 174.600 -0.039 0.000 1.132 272 S CA -0.017 58.154 58.200 -0.048 0.000 0.835 272 S CB 1.207 64.445 63.200 0.063 0.000 1.092 272 S HN 0.199 nan 8.310 nan 0.000 0.457 273 S N 1.606 117.310 115.700 0.006 0.000 2.556 273 S HA 0.304 4.784 4.470 0.017 0.000 0.216 273 S C 0.514 175.120 174.600 0.010 0.000 0.970 273 S CA -0.292 57.906 58.200 -0.003 0.000 0.912 273 S CB -0.077 63.123 63.200 0.001 0.000 0.790 273 S HN 0.531 nan 8.310 nan 0.000 0.504 274 K N 1.030 121.451 120.400 0.034 0.000 2.493 274 K HA 0.424 4.754 4.320 0.017 0.000 0.207 274 K C 0.323 176.949 176.600 0.044 0.000 1.033 274 K CA 0.022 56.335 56.287 0.043 0.000 1.161 274 K CB 0.211 32.749 32.500 0.063 0.000 0.873 274 K HN 0.412 nan 8.250 nan 0.000 0.491 275 L N -0.142 121.093 121.223 0.019 0.000 2.817 275 L HA 0.059 4.410 4.340 0.017 0.000 0.248 275 L C 2.312 179.178 176.870 -0.006 0.000 1.133 275 L CA 0.186 55.031 54.840 0.009 0.000 0.935 275 L CB 0.157 42.199 42.059 -0.029 0.000 1.266 275 L HN -0.007 nan 8.230 nan 0.000 0.535 276 K N 0.729 121.124 120.400 -0.009 0.000 2.152 276 K HA -0.173 4.157 4.320 0.017 0.000 0.206 276 K C 1.950 178.550 176.600 0.001 0.000 1.048 276 K CA 1.862 58.143 56.287 -0.010 0.000 0.933 276 K CB -1.318 31.176 32.500 -0.010 0.000 0.721 276 K HN 0.508 nan 8.250 nan 0.000 0.447 277 E N -0.667 119.539 120.200 0.009 0.000 2.150 277 E HA -0.082 4.278 4.350 0.017 0.000 0.193 277 E C 2.017 178.629 176.600 0.020 0.000 0.985 277 E CA 1.402 57.812 56.400 0.016 0.000 0.814 277 E CB -0.964 28.749 29.700 0.023 0.000 0.752 277 E HN 0.703 nan 8.360 nan 0.000 0.466 278 c N -1.193 117.419 118.600 0.020 0.000 3.038 278 c HA 0.249 4.829 4.570 0.017 0.000 0.279 278 c C 2.413 176.512 174.090 0.016 0.000 1.276 278 c CA 0.013 56.357 56.329 0.024 0.000 1.697 278 c CB -1.000 41.529 42.510 0.032 0.000 2.032 278 c HN 0.811 nan 8.230 nan 0.000 0.636 279 c N 0.654 119.257 118.600 0.004 0.000 2.563 279 c HA 0.014 4.595 4.570 0.017 0.000 0.268 279 c C 2.150 176.240 174.090 -0.001 0.000 1.365 279 c CA 0.592 56.918 56.329 -0.004 0.000 1.754 279 c CB -1.201 41.296 42.510 -0.021 0.000 1.932 279 c HN 0.631 nan 8.230 nan 0.000 0.536 280 E N 0.672 120.874 120.200 0.004 0.000 2.481 280 E HA 0.007 4.367 4.350 0.017 0.000 0.195 280 E C 0.574 177.179 176.600 0.010 0.000 1.047 280 E CA 0.353 56.756 56.400 0.005 0.000 0.867 280 E CB 0.254 29.958 29.700 0.006 0.000 0.858 280 E HN 0.613 nan 8.360 nan 0.000 0.513 281 K N 1.587 121.996 120.400 0.015 0.000 2.107 281 K HA 0.200 4.531 4.320 0.017 0.000 0.251 281 K C -2.423 174.187 176.600 0.016 0.000 1.012 281 K CA -1.837 54.462 56.287 0.021 0.000 0.920 281 K CB 0.442 32.961 32.500 0.032 0.000 1.033 281 K HN -0.146 nan 8.250 nan 0.000 0.478 282 P HA 0.067 nan 4.420 nan 0.000 0.279 282 P C 0.500 177.806 177.300 0.010 0.000 1.252 282 P CA -0.485 62.618 63.100 0.005 0.000 0.811 282 P CB 0.670 32.369 31.700 -0.001 0.000 1.035 283 L N 2.141 123.365 121.223 0.001 0.000 1.987 283 L HA -0.294 4.056 4.340 0.017 0.000 0.230 283 L C 2.157 179.042 176.870 0.025 0.000 1.089 283 L CA 2.070 56.915 54.840 0.009 0.000 0.802 283 L CB -1.084 40.969 42.059 -0.010 0.000 0.905 283 L HN 0.275 nan 8.230 nan 0.000 0.441 284 L N -0.248 120.985 121.223 0.017 0.000 2.064 284 L HA -0.315 4.035 4.340 0.017 0.000 0.216 284 L C 2.296 179.192 176.870 0.044 0.000 1.077 284 L CA 2.350 57.207 54.840 0.028 0.000 0.766 284 L CB -0.699 41.367 42.059 0.012 0.000 0.890 284 L HN 0.485 nan 8.230 nan 0.000 0.435 285 E N -1.724 118.499 120.200 0.039 0.000 2.340 285 E HA -0.082 4.278 4.350 0.017 0.000 0.194 285 E C 2.007 178.650 176.600 0.071 0.000 0.996 285 E CA 0.054 56.483 56.400 0.048 0.000 0.869 285 E CB 0.029 29.755 29.700 0.044 0.000 0.835 285 E HN 0.424 nan 8.360 nan 0.000 0.493 286 K N 0.963 121.397 120.400 0.056 0.000 2.034 286 K HA -0.219 4.111 4.320 0.017 0.000 0.214 286 K C 2.466 179.102 176.600 0.060 0.000 1.051 286 K CA 2.051 58.369 56.287 0.051 0.000 0.931 286 K CB -0.278 32.245 32.500 0.039 0.000 0.715 286 K HN 0.120 nan 8.250 nan 0.000 0.446 287 S N 0.155 115.898 115.700 0.072 0.000 2.428 287 S HA -0.172 4.309 4.470 0.017 0.000 0.230 287 S C 2.020 176.652 174.600 0.053 0.000 1.014 287 S CA 0.931 59.168 58.200 0.061 0.000 0.957 287 S CB -0.397 62.841 63.200 0.063 0.000 0.784 287 S HN 0.386 nan 8.310 nan 0.000 0.499 288 H N 0.316 119.369 119.070 -0.028 0.000 2.389 288 H HA -0.057 4.510 4.556 0.018 0.000 0.299 288 H C 2.454 177.718 175.328 -0.106 0.000 1.081 288 H CA 1.633 57.625 56.048 -0.094 0.000 1.345 288 H CB -0.656 28.994 29.762 -0.186 0.000 1.393 288 H HN 0.578 nan 8.280 nan 0.000 0.520 289 c N 0.750 119.366 118.600 0.028 0.000 2.473 289 c HA -0.083 4.498 4.570 0.017 0.000 0.279 289 c C 2.970 177.038 174.090 -0.038 0.000 1.250 289 c CA 0.902 57.230 56.329 -0.003 0.000 1.713 289 c CB -1.315 41.227 42.510 0.054 0.000 2.066 289 c HN 0.601 nan 8.230 nan 0.000 0.474 290 I N 1.850 122.425 120.570 0.007 0.000 2.236 290 I HA -0.254 3.926 4.170 0.017 0.000 0.249 290 I C 2.774 178.904 176.117 0.021 0.000 1.102 290 I CA 1.885 63.212 61.300 0.047 0.000 1.365 290 I CB -0.533 37.512 38.000 0.075 0.000 1.051 290 I HN 0.483 nan 8.210 nan 0.000 0.420 291 A N -0.001 122.789 122.820 -0.050 0.000 2.015 291 A HA -0.121 4.209 4.320 0.017 0.000 0.219 291 A C 1.811 179.322 177.584 -0.121 0.000 1.163 291 A CA 1.224 53.216 52.037 -0.075 0.000 0.646 291 A CB -0.280 18.650 19.000 -0.117 0.000 0.806 291 A HN 0.461 nan 8.150 nan 0.000 0.448 292 E N -0.101 119.997 120.200 -0.171 0.000 2.423 292 E HA 0.191 4.552 4.350 0.017 0.000 0.198 292 E C -0.462 176.092 176.600 -0.076 0.000 1.038 292 E CA -0.250 56.064 56.400 -0.144 0.000 1.011 292 E CB 0.180 29.759 29.700 -0.203 0.000 1.118 292 E HN 0.254 nan 8.360 nan 0.000 0.451 293 V N 2.718 122.603 119.914 -0.048 0.000 2.686 293 V HA -0.015 4.116 4.120 0.017 0.000 0.295 293 V C 0.247 176.320 176.094 -0.035 0.000 1.055 293 V CA -0.282 62.015 62.300 -0.006 0.000 1.050 293 V CB 0.840 32.708 31.823 0.075 0.000 0.984 293 V HN 0.305 nan 8.190 nan 0.000 0.482 294 E N 4.884 125.076 120.200 -0.014 0.000 2.383 294 E HA 0.164 4.524 4.350 0.017 0.000 0.264 294 E C -0.039 176.537 176.600 -0.040 0.000 1.050 294 E CA -0.166 56.216 56.400 -0.031 0.000 0.896 294 E CB 0.129 29.823 29.700 -0.010 0.000 0.982 294 E HN 0.720 nan 8.360 nan 0.000 0.424 295 N N 2.131 120.788 118.700 -0.072 0.000 2.412 295 N HA -0.063 4.688 4.740 0.017 0.000 0.258 295 N C -0.694 174.797 175.510 -0.032 0.000 1.236 295 N CA -0.021 52.979 53.050 -0.085 0.000 0.882 295 N CB 0.326 38.752 38.487 -0.101 0.000 1.066 295 N HN 0.542 nan 8.380 nan 0.000 0.465 296 D N 1.790 122.191 120.400 0.001 0.000 2.382 296 D HA 0.002 4.652 4.640 0.017 0.000 0.245 296 D C -0.143 176.152 176.300 -0.009 0.000 1.120 296 D CA -0.186 53.829 54.000 0.025 0.000 0.890 296 D CB 0.665 41.513 40.800 0.079 0.000 1.201 296 D HN 0.284 nan 8.370 nan 0.000 0.433 297 E N 2.116 122.309 120.200 -0.011 0.000 2.437 297 E HA 0.019 4.380 4.350 0.017 0.000 0.263 297 E C 0.383 176.963 176.600 -0.034 0.000 1.030 297 E CA 0.101 56.485 56.400 -0.027 0.000 0.934 297 E CB 0.206 29.893 29.700 -0.021 0.000 0.943 297 E HN 0.509 nan 8.360 nan 0.000 0.444 298 M N 0.675 120.240 119.600 -0.058 0.000 2.288 298 M HA 0.436 4.927 4.480 0.017 0.000 0.334 298 M C -2.271 173.991 176.300 -0.063 0.000 1.150 298 M CA -1.902 53.352 55.300 -0.075 0.000 1.118 298 M CB 0.405 32.931 32.600 -0.124 0.000 1.501 298 M HN -0.072 nan 8.290 nan 0.000 0.462 299 P HA 0.114 nan 4.420 nan 0.000 0.262 299 P C -0.898 176.369 177.300 -0.055 0.000 1.182 299 P CA 0.062 63.135 63.100 -0.044 0.000 0.761 299 P CB 0.283 31.962 31.700 -0.036 0.000 0.795 300 A N 3.158 125.953 122.820 -0.041 0.000 2.454 300 A HA 0.169 4.500 4.320 0.017 0.000 0.260 300 A C 0.653 178.212 177.584 -0.043 0.000 1.106 300 A CA 0.024 52.036 52.037 -0.042 0.000 0.780 300 A CB -0.502 18.480 19.000 -0.030 0.000 1.044 300 A HN 0.719 nan 8.150 nan 0.000 0.498 301 D N 0.707 121.076 120.400 -0.052 0.000 2.956 301 D HA -0.132 4.518 4.640 0.017 0.000 0.240 301 D C -0.591 175.680 176.300 -0.049 0.000 1.141 301 D CA 0.862 54.834 54.000 -0.048 0.000 0.820 301 D CB -0.875 39.906 40.800 -0.032 0.000 0.988 301 D HN 0.537 nan 8.370 nan 0.000 0.417 302 L N 1.710 122.891 121.223 -0.070 0.000 2.418 302 L HA 0.445 4.796 4.340 0.017 0.000 0.265 302 L C -0.899 175.934 176.870 -0.062 0.000 1.143 302 L CA -1.263 53.536 54.840 -0.069 0.000 0.809 302 L CB -0.013 41.984 42.059 -0.104 0.000 1.124 302 L HN 0.106 nan 8.230 nan 0.000 0.456 303 P HA 0.074 nan 4.420 nan 0.000 0.271 303 P C -0.501 176.776 177.300 -0.038 0.000 1.244 303 P CA -0.520 62.563 63.100 -0.029 0.000 0.793 303 P CB 0.414 32.108 31.700 -0.011 0.000 0.984 304 S N -0.276 115.417 115.700 -0.012 0.000 2.624 304 S HA 0.120 4.600 4.470 0.017 0.000 0.263 304 S C 1.170 175.803 174.600 0.056 0.000 1.287 304 S CA -0.492 57.714 58.200 0.010 0.000 0.990 304 S CB 0.125 63.354 63.200 0.049 0.000 0.950 304 S HN 0.180 nan 8.310 nan 0.000 0.561 305 L N 1.699 123.001 121.223 0.131 0.000 2.179 305 L HA 0.186 4.536 4.340 0.017 0.000 0.208 305 L C 2.945 179.981 176.870 0.276 0.000 1.096 305 L CA 1.668 56.684 54.840 0.292 0.000 0.779 305 L CB -2.062 40.197 42.059 0.333 0.000 0.922 305 L HN 0.974 nan 8.230 nan 0.000 0.443 306 A N 0.383 123.250 122.820 0.079 0.000 1.935 306 A HA -0.401 3.930 4.320 0.017 0.000 0.224 306 A C 2.536 180.123 177.584 0.006 0.000 1.324 306 A CA 2.987 54.963 52.037 -0.101 0.000 0.686 306 A CB -1.274 17.663 19.000 -0.106 0.000 0.837 306 A HN 0.439 nan 8.150 nan 0.000 0.481 307 A N -0.904 121.930 122.820 0.023 0.000 1.849 307 A HA -0.247 4.083 4.320 0.017 0.000 0.217 307 A C 1.853 179.424 177.584 -0.021 0.000 1.202 307 A CA 2.201 54.239 52.037 0.002 0.000 0.629 307 A CB -0.811 18.187 19.000 -0.004 0.000 0.834 307 A HN 0.531 nan 8.150 nan 0.000 0.447 308 D N -1.610 118.747 120.400 -0.071 0.000 2.183 308 D HA -0.003 4.647 4.640 0.017 0.000 0.203 308 D C 1.210 177.247 176.300 -0.438 0.000 0.969 308 D CA 1.045 54.843 54.000 -0.337 0.000 0.842 308 D CB -0.181 40.232 40.800 -0.645 0.000 0.957 308 D HN 0.529 nan 8.370 nan 0.000 0.484 309 F N -0.864 119.197 119.950 0.184 0.000 2.682 309 F HA 0.124 4.663 4.527 0.019 0.000 0.308 309 F C 1.649 177.640 175.800 0.318 0.000 1.093 309 F CA -0.139 58.032 58.000 0.286 0.000 1.244 309 F CB 0.833 39.955 39.000 0.203 0.000 1.052 309 F HN -0.205 nan 8.300 nan 0.000 0.573 310 V N -2.298 117.794 119.914 0.296 0.000 3.261 310 V HA 0.091 4.222 4.120 0.017 0.000 0.212 310 V C 1.714 177.962 176.094 0.257 0.000 1.381 310 V CA 0.207 62.684 62.300 0.293 0.000 1.322 310 V CB -0.053 31.757 31.823 -0.021 0.000 1.188 310 V HN -0.123 nan 8.190 nan 0.000 0.520 311 E N 1.258 121.523 120.200 0.108 0.000 2.112 311 E HA 0.059 4.420 4.350 0.017 0.000 0.190 311 E C 1.441 177.998 176.600 -0.071 0.000 0.979 311 E CA 0.830 57.249 56.400 0.033 0.000 0.814 311 E CB -0.245 29.461 29.700 0.010 0.000 0.762 311 E HN 0.448 nan 8.360 nan 0.000 0.460 312 S N 0.786 116.477 115.700 -0.017 0.000 2.554 312 S HA -0.084 4.396 4.470 0.017 0.000 0.290 312 S C 1.070 175.634 174.600 -0.060 0.000 1.309 312 S CA 0.285 58.463 58.200 -0.037 0.000 1.047 312 S CB 0.928 64.121 63.200 -0.013 0.000 0.828 312 S HN -0.009 nan 8.310 nan 0.000 0.509 313 K N 1.745 122.098 120.400 -0.079 0.000 2.393 313 K HA 0.127 4.457 4.320 0.017 0.000 0.193 313 K C 0.184 176.773 176.600 -0.019 0.000 1.026 313 K CA 0.648 56.889 56.287 -0.077 0.000 1.064 313 K CB -0.339 32.107 32.500 -0.091 0.000 0.833 313 K HN 0.746 nan 8.250 nan 0.000 0.521 314 D N 0.371 120.764 120.400 -0.012 0.000 2.395 314 D HA 0.107 4.757 4.640 0.017 0.000 0.226 314 D C 1.131 177.409 176.300 -0.038 0.000 1.146 314 D CA 0.110 54.099 54.000 -0.019 0.000 0.830 314 D CB 0.861 41.648 40.800 -0.021 0.000 0.958 314 D HN 0.079 nan 8.370 nan 0.000 0.501 315 V N -0.156 119.762 119.914 0.008 0.000 2.346 315 V HA -0.200 3.931 4.120 0.017 0.000 0.244 315 V C 2.495 178.482 176.094 -0.178 0.000 1.037 315 V CA 1.157 63.436 62.300 -0.034 0.000 1.029 315 V CB -0.099 31.814 31.823 0.152 0.000 0.663 315 V HN 0.360 nan 8.190 nan 0.000 0.454 316 c N 0.240 118.811 118.600 -0.047 0.000 2.440 316 c HA -0.071 4.509 4.570 0.017 0.000 0.278 316 c C 3.162 177.219 174.090 -0.055 0.000 1.295 316 c CA 1.308 57.622 56.329 -0.025 0.000 1.738 316 c CB -1.108 41.432 42.510 0.049 0.000 1.987 316 c HN 0.673 nan 8.230 nan 0.000 0.492 317 K N 1.175 121.533 120.400 -0.069 0.000 2.057 317 K HA -0.135 4.196 4.320 0.017 0.000 0.206 317 K C 1.585 178.107 176.600 -0.130 0.000 1.050 317 K CA 1.952 58.194 56.287 -0.074 0.000 0.935 317 K CB -0.934 31.538 32.500 -0.047 0.000 0.715 317 K HN 0.603 nan 8.250 nan 0.000 0.439 318 N N -0.614 117.959 118.700 -0.213 0.000 2.106 318 N HA -0.111 4.639 4.740 0.017 0.000 0.188 318 N C 1.704 176.963 175.510 -0.419 0.000 1.029 318 N CA 1.520 54.400 53.050 -0.284 0.000 0.848 318 N CB -0.636 37.669 38.487 -0.303 0.000 1.007 318 N HN 0.665 nan 8.380 nan 0.000 0.423 319 Y N 1.501 121.309 120.300 -0.819 0.000 2.097 319 Y HA -0.214 4.349 4.550 0.021 0.000 0.282 319 Y C 2.349 178.125 175.900 -0.206 0.000 1.152 319 Y CA 2.032 59.784 58.100 -0.579 0.000 1.136 319 Y CB -0.246 37.925 38.460 -0.481 0.000 0.975 319 Y HN 0.092 nan 8.280 nan 0.000 0.498 320 A N -0.063 122.600 122.820 -0.261 0.000 1.972 320 A HA -0.240 4.090 4.320 0.017 0.000 0.219 320 A C 2.081 179.547 177.584 -0.195 0.000 1.169 320 A CA 1.827 53.713 52.037 -0.253 0.000 0.635 320 A CB -0.862 18.074 19.000 -0.108 0.000 0.810 320 A HN 0.690 nan 8.150 nan 0.000 0.446 321 E N -0.483 119.632 120.200 -0.142 0.000 2.077 321 E HA 0.059 4.420 4.350 0.017 0.000 0.193 321 E C 0.503 177.063 176.600 -0.066 0.000 0.989 321 E CA 1.171 57.522 56.400 -0.080 0.000 0.800 321 E CB -0.091 29.579 29.700 -0.049 0.000 0.746 321 E HN 0.505 nan 8.360 nan 0.000 0.452 322 A N 0.035 122.813 122.820 -0.069 0.000 3.005 322 A HA 0.246 4.577 4.320 0.017 0.000 0.308 322 A C 0.074 177.651 177.584 -0.013 0.000 1.173 322 A CA -0.605 51.421 52.037 -0.019 0.000 0.796 322 A CB 0.601 19.636 19.000 0.057 0.000 1.325 322 A HN 0.080 nan 8.150 nan 0.000 0.467 323 K N 0.161 120.466 120.400 -0.159 0.000 2.113 323 K HA -0.178 4.153 4.320 0.017 0.000 0.208 323 K C 0.539 177.212 176.600 0.123 0.000 1.047 323 K CA 1.936 58.069 56.287 -0.256 0.000 0.928 323 K CB 0.136 32.364 32.500 -0.453 0.000 0.716 323 K HN 0.609 nan 8.250 nan 0.000 0.446 324 D N -0.383 120.093 120.400 0.127 0.000 2.271 324 D HA -0.034 4.616 4.640 0.017 0.000 0.206 324 D C 1.746 178.192 176.300 0.244 0.000 0.967 324 D CA 0.372 54.486 54.000 0.190 0.000 0.867 324 D CB 0.247 41.132 40.800 0.142 0.000 0.960 324 D HN -0.112 nan 8.370 nan 0.000 0.509 325 V N 0.645 120.706 119.914 0.245 0.000 2.379 325 V HA -0.177 3.954 4.120 0.017 0.000 0.245 325 V C 2.026 178.286 176.094 0.278 0.000 1.044 325 V CA 1.028 63.506 62.300 0.297 0.000 1.036 325 V CB -0.418 31.570 31.823 0.275 0.000 0.664 325 V HN 0.096 nan 8.190 nan 0.000 0.453 326 F N 0.566 120.623 119.950 0.178 0.000 2.051 326 F HA -0.184 4.353 4.527 0.016 0.000 0.296 326 F C 2.099 178.103 175.800 0.341 0.000 1.122 326 F CA 1.782 59.941 58.000 0.264 0.000 1.201 326 F CB -0.415 38.800 39.000 0.359 0.000 0.978 326 F HN 0.005 nan 8.300 nan 0.000 0.472 327 L N -0.237 121.261 121.223 0.458 0.000 2.042 327 L HA -0.205 4.146 4.340 0.017 0.000 0.210 327 L C 2.767 179.773 176.870 0.227 0.000 1.076 327 L CA 1.490 56.531 54.840 0.335 0.000 0.749 327 L CB -1.588 40.682 42.059 0.351 0.000 0.893 327 L HN 0.343 nan 8.230 nan 0.000 0.432 328 G N -0.732 108.203 108.800 0.225 0.000 2.450 328 G HA2 -0.266 3.704 3.960 0.017 0.000 0.220 328 G HA3 -0.266 3.704 3.960 0.017 0.000 0.220 328 G C 1.636 176.608 174.900 0.120 0.000 1.130 328 G CA 0.743 45.995 45.100 0.253 0.000 0.760 328 G HN 0.228 nan 8.290 nan 0.000 0.557 329 M N -0.827 118.611 119.600 -0.270 0.000 2.156 329 M HA 0.127 4.618 4.480 0.017 0.000 0.264 329 M C 2.232 178.427 176.300 -0.176 0.000 1.067 329 M CA 0.859 55.840 55.300 -0.533 0.000 1.131 329 M CB -0.264 32.001 32.600 -0.557 0.000 1.368 329 M HN 0.270 nan 8.290 nan 0.000 0.416 330 F N 1.251 120.898 119.950 -0.505 0.000 2.065 330 F HA -0.301 4.233 4.527 0.011 0.000 0.298 330 F C 1.954 177.454 175.800 -0.502 0.000 1.112 330 F CA 1.678 59.053 58.000 -1.041 0.000 1.212 330 F CB -0.554 37.827 39.000 -1.030 0.000 0.975 330 F HN 0.020 nan 8.300 nan 0.000 0.476 331 L N -0.104 120.975 121.223 -0.241 0.000 2.127 331 L HA -0.216 4.135 4.340 0.017 0.000 0.211 331 L C 2.210 178.990 176.870 -0.150 0.000 1.089 331 L CA 2.066 56.777 54.840 -0.214 0.000 0.757 331 L CB -1.503 40.562 42.059 0.009 0.000 0.899 331 L HN 0.498 nan 8.230 nan 0.000 0.434 332 Y N -0.231 119.993 120.300 -0.127 0.000 2.220 332 Y HA -0.144 4.417 4.550 0.018 0.000 0.291 332 Y C 2.288 178.111 175.900 -0.128 0.000 1.129 332 Y CA 1.705 59.789 58.100 -0.027 0.000 1.161 332 Y CB 0.005 38.611 38.460 0.244 0.000 0.997 332 Y HN 0.222 nan 8.280 nan 0.000 0.522 333 E N -0.386 119.560 120.200 -0.423 0.000 2.106 333 E HA -0.208 4.152 4.350 0.017 0.000 0.192 333 E C 1.952 178.212 176.600 -0.565 0.000 0.984 333 E CA 1.151 57.229 56.400 -0.536 0.000 0.806 333 E CB -0.765 28.779 29.700 -0.259 0.000 0.750 333 E HN 0.558 nan 8.360 nan 0.000 0.458 334 Y N 1.482 121.359 120.300 -0.706 0.000 2.114 334 Y HA -0.227 4.331 4.550 0.014 0.000 0.284 334 Y C 2.480 178.087 175.900 -0.487 0.000 1.143 334 Y CA 1.437 59.146 58.100 -0.652 0.000 1.135 334 Y CB -0.725 37.194 38.460 -0.901 0.000 0.980 334 Y HN 0.028 nan 8.280 nan 0.000 0.499 335 A N 0.954 123.633 122.820 -0.234 0.000 1.883 335 A HA -0.256 4.074 4.320 0.017 0.000 0.217 335 A C 2.337 179.759 177.584 -0.270 0.000 1.186 335 A CA 2.305 54.203 52.037 -0.231 0.000 0.624 335 A CB -0.838 18.032 19.000 -0.217 0.000 0.822 335 A HN 0.580 nan 8.150 nan 0.000 0.444 336 R N -0.599 119.691 120.500 -0.351 0.000 2.152 336 R HA -0.070 4.281 4.340 0.017 0.000 0.232 336 R C 1.956 178.047 176.300 -0.348 0.000 1.117 336 R CA 1.561 57.461 56.100 -0.334 0.000 0.981 336 R CB -0.414 29.639 30.300 -0.410 0.000 0.870 336 R HN 0.468 nan 8.270 nan 0.000 0.451 337 R N -0.209 120.026 120.500 -0.442 0.000 2.153 337 R HA 0.046 4.396 4.340 0.017 0.000 0.218 337 R C 0.171 175.984 176.300 -0.812 0.000 1.072 337 R CA 0.783 56.517 56.100 -0.611 0.000 0.990 337 R CB 0.152 30.005 30.300 -0.746 0.000 0.889 337 R HN 0.347 nan 8.270 nan 0.000 0.452 338 H N -0.257 118.597 119.070 -0.361 0.000 2.569 338 H HA 0.166 4.737 4.556 0.024 0.000 0.247 338 H C -2.006 173.146 175.328 -0.293 0.000 1.346 338 H CA -2.043 53.747 56.048 -0.431 0.000 1.502 338 H CB 1.539 30.732 29.762 -0.949 0.000 1.512 338 H HN 0.066 nan 8.280 nan 0.000 0.502 339 P HA -0.069 nan 4.420 nan 0.000 0.233 339 P C 0.755 178.036 177.300 -0.032 0.000 1.167 339 P CA 0.616 63.657 63.100 -0.099 0.000 0.770 339 P CB 0.341 31.974 31.700 -0.112 0.000 0.837 340 D N -1.745 118.684 120.400 0.049 0.000 2.324 340 D HA -0.097 4.554 4.640 0.017 0.000 0.235 340 D C 0.122 176.586 176.300 0.273 0.000 1.095 340 D CA -0.280 53.794 54.000 0.123 0.000 0.871 340 D CB -0.973 39.916 40.800 0.147 0.000 0.906 340 D HN 0.245 nan 8.370 nan 0.000 0.522 341 Y N 0.755 121.003 120.300 -0.087 0.000 2.420 341 Y HA 0.269 4.831 4.550 0.020 0.000 0.334 341 Y C 1.218 177.026 175.900 -0.154 0.000 1.094 341 Y CA -1.458 56.561 58.100 -0.135 0.000 1.126 341 Y CB 1.529 39.886 38.460 -0.172 0.000 1.217 341 Y HN -0.119 nan 8.280 nan 0.000 0.462 342 S N 0.308 115.982 115.700 -0.044 0.000 2.585 342 S HA 0.083 4.563 4.470 0.017 0.000 0.273 342 S C 0.790 175.325 174.600 -0.108 0.000 1.339 342 S CA -0.806 57.341 58.200 -0.089 0.000 1.028 342 S CB 1.326 64.467 63.200 -0.099 0.000 0.906 342 S HN 0.547 nan 8.310 nan 0.000 0.528 343 V N 2.544 122.367 119.914 -0.152 0.000 2.392 343 V HA -0.182 3.949 4.120 0.017 0.000 0.249 343 V C 2.614 178.611 176.094 -0.162 0.000 1.059 343 V CA 2.019 64.178 62.300 -0.234 0.000 1.051 343 V CB -1.110 30.455 31.823 -0.430 0.000 0.658 343 V HN 0.934 nan 8.190 nan 0.000 0.455 344 V N -1.698 118.164 119.914 -0.086 0.000 2.626 344 V HA -0.181 3.949 4.120 0.017 0.000 0.252 344 V C 2.132 178.158 176.094 -0.113 0.000 1.067 344 V CA 1.769 64.028 62.300 -0.068 0.000 1.081 344 V CB -0.628 31.173 31.823 -0.037 0.000 0.686 344 V HN 0.489 nan 8.190 nan 0.000 0.468 345 L N -0.494 120.646 121.223 -0.139 0.000 1.994 345 L HA -0.091 4.259 4.340 0.017 0.000 0.208 345 L C 2.642 179.383 176.870 -0.215 0.000 1.071 345 L CA 2.166 56.894 54.840 -0.187 0.000 0.745 345 L CB -0.250 41.656 42.059 -0.255 0.000 0.892 345 L HN 0.326 nan 8.230 nan 0.000 0.431 346 L N -0.286 120.815 121.223 -0.204 0.000 2.013 346 L HA -0.316 4.034 4.340 0.017 0.000 0.212 346 L C 2.573 179.291 176.870 -0.252 0.000 1.073 346 L CA 1.455 56.115 54.840 -0.299 0.000 0.753 346 L CB -0.592 41.307 42.059 -0.268 0.000 0.890 346 L HN 0.335 nan 8.230 nan 0.000 0.432 347 L N -1.033 120.089 121.223 -0.168 0.000 2.131 347 L HA -0.177 4.173 4.340 0.017 0.000 0.210 347 L C 2.826 179.636 176.870 -0.101 0.000 1.092 347 L CA 1.036 55.814 54.840 -0.104 0.000 0.759 347 L CB -0.525 41.496 42.059 -0.064 0.000 0.903 347 L HN 0.218 nan 8.230 nan 0.000 0.435 348 R N 0.068 120.491 120.500 -0.128 0.000 2.075 348 R HA -0.095 4.256 4.340 0.017 0.000 0.232 348 R C 2.327 178.547 176.300 -0.133 0.000 1.126 348 R CA 1.143 57.178 56.100 -0.109 0.000 0.963 348 R CB -0.366 29.868 30.300 -0.111 0.000 0.858 348 R HN 0.327 nan 8.270 nan 0.000 0.435 349 L N 0.129 121.187 121.223 -0.275 0.000 1.989 349 L HA -0.199 4.151 4.340 0.017 0.000 0.211 349 L C 2.713 179.425 176.870 -0.263 0.000 1.071 349 L CA 1.539 56.071 54.840 -0.513 0.000 0.749 349 L CB -0.705 40.749 42.059 -1.008 0.000 0.890 349 L HN 0.246 nan 8.230 nan 0.000 0.431 350 A N -0.628 122.129 122.820 -0.105 0.000 1.933 350 A HA -0.215 4.115 4.320 0.017 0.000 0.218 350 A C 2.395 180.019 177.584 0.066 0.000 1.175 350 A CA 1.530 53.645 52.037 0.130 0.000 0.628 350 A CB -0.414 18.667 19.000 0.136 0.000 0.814 350 A HN 0.225 nan 8.150 nan 0.000 0.444 351 K N -0.859 119.554 120.400 0.020 0.000 2.211 351 K HA -0.088 4.242 4.320 0.017 0.000 0.203 351 K C 1.923 178.546 176.600 0.037 0.000 1.050 351 K CA 1.582 57.885 56.287 0.027 0.000 0.945 351 K CB -0.257 32.247 32.500 0.006 0.000 0.732 351 K HN 0.476 nan 8.250 nan 0.000 0.451 352 T N -0.182 114.417 114.554 0.074 0.000 2.809 352 T HA -0.118 4.242 4.350 0.017 0.000 0.260 352 T C 1.501 176.294 174.700 0.156 0.000 1.039 352 T CA 0.918 63.101 62.100 0.138 0.000 1.141 352 T CB -0.325 68.695 68.868 0.254 0.000 0.869 352 T HN 0.308 nan 8.240 nan 0.000 0.437 353 Y N 1.792 122.134 120.300 0.070 0.000 2.193 353 Y HA -0.221 4.337 4.550 0.012 0.000 0.285 353 Y C 2.542 178.308 175.900 -0.223 0.000 1.166 353 Y CA 2.052 60.077 58.100 -0.126 0.000 1.181 353 Y CB -0.036 38.047 38.460 -0.629 0.000 0.976 353 Y HN 0.290 nan 8.280 nan 0.000 0.520 354 E N -0.715 119.368 120.200 -0.195 0.000 2.038 354 E HA -0.228 4.133 4.350 0.017 0.000 0.195 354 E C 1.901 178.378 176.600 -0.205 0.000 1.000 354 E CA 2.197 58.471 56.400 -0.210 0.000 0.803 354 E CB -0.165 29.532 29.700 -0.005 0.000 0.750 354 E HN 0.516 nan 8.360 nan 0.000 0.448 355 T N -0.166 114.327 114.554 -0.102 0.000 2.821 355 T HA -0.175 4.185 4.350 0.017 0.000 0.267 355 T C 2.073 176.712 174.700 -0.101 0.000 1.046 355 T CA 1.821 63.882 62.100 -0.065 0.000 1.139 355 T CB -0.627 68.231 68.868 -0.016 0.000 0.871 355 T HN 0.441 nan 8.240 nan 0.000 0.454 356 T N 1.170 115.640 114.554 -0.140 0.000 2.812 356 T HA -0.011 4.349 4.350 0.017 0.000 0.264 356 T C 1.946 176.518 174.700 -0.214 0.000 1.042 356 T CA 0.484 62.510 62.100 -0.123 0.000 1.140 356 T CB -0.556 68.276 68.868 -0.059 0.000 0.870 356 T HN 0.057 nan 8.240 nan 0.000 0.445 357 L N 1.665 122.614 121.223 -0.456 0.000 2.042 357 L HA -0.001 4.350 4.340 0.017 0.000 0.210 357 L C 2.876 179.571 176.870 -0.291 0.000 1.076 357 L CA 1.650 56.142 54.840 -0.580 0.000 0.749 357 L CB -1.042 40.337 42.059 -1.134 0.000 0.893 357 L HN 0.343 nan 8.230 nan 0.000 0.432 358 E N -0.158 119.935 120.200 -0.179 0.000 2.110 358 E HA -0.224 4.136 4.350 0.017 0.000 0.193 358 E C 2.374 178.971 176.600 -0.005 0.000 0.988 358 E CA 1.716 58.109 56.400 -0.012 0.000 0.804 358 E CB -0.158 29.556 29.700 0.024 0.000 0.745 358 E HN 0.606 nan 8.360 nan 0.000 0.458 359 K N 0.636 121.022 120.400 -0.024 0.000 2.031 359 K HA -0.053 4.278 4.320 0.017 0.000 0.205 359 K C 2.307 178.919 176.600 0.020 0.000 1.049 359 K CA 1.343 57.631 56.287 0.001 0.000 0.939 359 K CB -1.167 31.334 32.500 0.001 0.000 0.717 359 K HN 0.171 nan 8.250 nan 0.000 0.438 360 c N -0.337 118.280 118.600 0.028 0.000 2.464 360 c HA 0.031 4.611 4.570 0.017 0.000 0.278 360 c C 2.860 177.025 174.090 0.126 0.000 1.375 360 c CA 0.315 56.711 56.329 0.112 0.000 1.761 360 c CB -0.946 41.730 42.510 0.276 0.000 1.944 360 c HN 0.761 nan 8.230 nan 0.000 0.509 361 c N 0.754 119.389 118.600 0.058 0.000 2.467 361 c HA 0.065 4.645 4.570 0.017 0.000 0.279 361 c C 2.943 177.072 174.090 0.064 0.000 1.347 361 c CA 1.024 57.396 56.329 0.073 0.000 1.748 361 c CB -1.380 41.167 42.510 0.061 0.000 1.977 361 c HN 0.688 nan 8.230 nan 0.000 0.501 362 A N 0.209 123.059 122.820 0.050 0.000 2.172 362 A HA 0.430 4.760 4.320 0.017 0.000 0.216 362 A C 1.286 178.890 177.584 0.034 0.000 1.154 362 A CA 1.323 53.383 52.037 0.039 0.000 0.701 362 A CB -0.305 18.714 19.000 0.032 0.000 0.789 362 A HN 0.561 nan 8.150 nan 0.000 0.465 363 A N -1.287 121.557 122.820 0.040 0.000 2.517 363 A HA 0.747 5.078 4.320 0.017 0.000 0.280 363 A C 0.803 178.406 177.584 0.031 0.000 1.353 363 A CA 0.119 52.174 52.037 0.030 0.000 0.907 363 A CB 0.381 19.397 19.000 0.027 0.000 1.495 363 A HN 1.132 nan 8.150 nan 0.000 0.506 364 A N -0.992 121.840 122.820 0.020 0.000 2.610 364 A HA 0.502 4.832 4.320 0.017 0.000 0.291 364 A C -0.182 177.407 177.584 0.008 0.000 1.116 364 A CA 0.339 52.385 52.037 0.016 0.000 0.963 364 A CB 0.159 19.165 19.000 0.010 0.000 1.220 364 A HN 0.548 nan 8.150 nan 0.000 0.530 365 D N 0.125 120.527 120.400 0.002 0.000 3.100 365 D HA 0.152 4.802 4.640 0.017 0.000 0.350 365 D C -1.963 174.312 176.300 -0.042 0.000 1.310 365 D CA -0.921 53.069 54.000 -0.016 0.000 0.741 365 D CB 0.931 41.712 40.800 -0.031 0.000 1.248 365 D HN 0.133 nan 8.370 nan 0.000 0.527 366 P HA -0.203 nan 4.420 nan 0.000 0.215 366 P C 1.467 178.533 177.300 -0.390 0.000 1.157 366 P CA 1.155 64.263 63.100 0.014 0.000 0.868 366 P CB 0.279 32.103 31.700 0.207 0.000 0.788 367 H N 0.663 119.453 119.070 -0.466 0.000 2.353 367 H HA -0.191 4.376 4.556 0.018 0.000 0.298 367 H C 2.068 177.065 175.328 -0.551 0.000 1.103 367 H CA 2.396 58.052 56.048 -0.653 0.000 1.293 367 H CB -0.623 28.978 29.762 -0.268 0.000 1.372 367 H HN 0.043 nan 8.280 nan 0.000 0.501 368 E N -0.335 119.632 120.200 -0.389 0.000 2.047 368 E HA -0.136 4.224 4.350 0.017 0.000 0.191 368 E C 2.620 179.056 176.600 -0.272 0.000 0.987 368 E CA 1.300 57.501 56.400 -0.332 0.000 0.799 368 E CB -1.083 28.509 29.700 -0.180 0.000 0.752 368 E HN 0.513 nan 8.360 nan 0.000 0.449 369 c N 0.464 118.935 118.600 -0.215 0.000 2.429 369 c HA -0.107 4.474 4.570 0.017 0.000 0.277 369 c C 1.991 176.053 174.090 -0.045 0.000 1.262 369 c CA 1.132 57.404 56.329 -0.095 0.000 1.733 369 c CB -1.224 41.278 42.510 -0.012 0.000 2.010 369 c HN 0.636 nan 8.230 nan 0.000 0.483 370 Y N -0.299 119.978 120.300 -0.040 0.000 2.751 370 Y HA 0.706 5.264 4.550 0.013 0.000 0.289 370 Y C 1.288 177.174 175.900 -0.022 0.000 1.110 370 Y CA -0.214 57.870 58.100 -0.027 0.000 1.251 370 Y CB -1.162 37.284 38.460 -0.023 0.000 1.178 370 Y HN 0.119 nan 8.280 nan 0.000 0.540 371 A N 0.774 123.488 122.820 -0.177 0.000 2.167 371 A HA 0.170 4.500 4.320 0.017 0.000 0.214 371 A C 1.916 179.462 177.584 -0.062 0.000 1.151 371 A CA 1.193 53.111 52.037 -0.199 0.000 0.735 371 A CB -0.507 18.280 19.000 -0.355 0.000 0.802 371 A HN 0.465 nan 8.150 nan 0.000 0.467 372 K N -0.615 119.777 120.400 -0.013 0.000 2.478 372 K HA 0.550 4.880 4.320 0.017 0.000 0.205 372 K C 1.281 177.893 176.600 0.020 0.000 1.033 372 K CA 0.549 56.832 56.287 -0.007 0.000 1.091 372 K CB -0.925 31.561 32.500 -0.022 0.000 0.844 372 K HN 0.370 nan 8.250 nan 0.000 0.507 373 V N -0.113 119.847 119.914 0.076 0.000 2.594 373 V HA -0.109 4.021 4.120 0.017 0.000 0.253 373 V C 1.724 177.677 176.094 -0.236 0.000 1.069 373 V CA 1.757 64.072 62.300 0.025 0.000 1.082 373 V CB -0.737 31.212 31.823 0.210 0.000 0.680 373 V HN 0.614 nan 8.190 nan 0.000 0.469 374 F N 0.426 120.123 119.950 -0.422 0.000 2.502 374 F HA 0.028 4.564 4.527 0.015 0.000 0.298 374 F C 2.136 177.765 175.800 -0.286 0.000 1.111 374 F CA 0.894 58.584 58.000 -0.518 0.000 1.445 374 F CB -0.829 38.123 39.000 -0.080 0.000 1.081 374 F HN 0.279 nan 8.300 nan 0.000 0.558 375 D N 0.353 120.750 120.400 -0.005 0.000 2.182 375 D HA -0.160 4.491 4.640 0.017 0.000 0.201 375 D C 1.866 178.159 176.300 -0.012 0.000 0.986 375 D CA 1.141 55.148 54.000 0.011 0.000 0.847 375 D CB -0.187 40.619 40.800 0.011 0.000 0.942 375 D HN 0.419 nan 8.370 nan 0.000 0.467 376 E N -0.758 119.385 120.200 -0.094 0.000 2.427 376 E HA -0.026 4.335 4.350 0.017 0.000 0.196 376 E C 1.839 178.530 176.600 0.151 0.000 1.028 376 E CA 0.079 56.478 56.400 -0.001 0.000 0.864 376 E CB -0.069 29.629 29.700 -0.003 0.000 0.813 376 E HN 0.417 nan 8.360 nan 0.000 0.514 377 F N 1.110 121.083 119.950 0.038 0.000 2.163 377 F HA -0.197 4.333 4.527 0.004 0.000 0.297 377 F C 2.792 178.582 175.800 -0.016 0.000 1.094 377 F CA 0.336 58.328 58.000 -0.015 0.000 1.290 377 F CB -0.127 38.846 39.000 -0.045 0.000 1.017 377 F HN -0.079 nan 8.300 nan 0.000 0.483 378 K N 1.132 121.648 120.400 0.193 0.000 2.032 378 K HA -0.206 4.125 4.320 0.017 0.000 0.218 378 K C -0.657 175.974 176.600 0.052 0.000 1.054 378 K CA 2.107 58.457 56.287 0.105 0.000 0.941 378 K CB -1.935 30.617 32.500 0.087 0.000 0.720 378 K HN 0.181 nan 8.250 nan 0.000 0.449 379 P HA -0.112 nan 4.420 nan 0.000 0.215 379 P C 1.733 179.032 177.300 -0.002 0.000 1.153 379 P CA 1.617 64.729 63.100 0.021 0.000 0.853 379 P CB -0.262 31.454 31.700 0.027 0.000 0.788 380 L N -1.074 120.153 121.223 0.007 0.000 2.093 380 L HA -0.088 4.263 4.340 0.017 0.000 0.208 380 L C 2.750 179.557 176.870 -0.105 0.000 1.085 380 L CA 0.956 55.773 54.840 -0.038 0.000 0.755 380 L CB -1.219 40.823 42.059 -0.028 0.000 0.904 380 L HN -0.180 nan 8.230 nan 0.000 0.435 381 V N 0.472 120.320 119.914 -0.109 0.000 2.427 381 V HA -0.259 3.871 4.120 0.017 0.000 0.248 381 V C 2.929 178.907 176.094 -0.193 0.000 1.051 381 V CA 2.277 64.439 62.300 -0.229 0.000 1.048 381 V CB -0.441 31.274 31.823 -0.180 0.000 0.666 381 V HN 0.633 nan 8.190 nan 0.000 0.456 382 E N -0.838 119.304 120.200 -0.097 0.000 2.230 382 E HA -0.162 4.198 4.350 0.017 0.000 0.192 382 E C 2.106 178.667 176.600 -0.065 0.000 0.987 382 E CA 0.809 57.167 56.400 -0.070 0.000 0.841 382 E CB -0.320 29.363 29.700 -0.028 0.000 0.783 382 E HN 0.642 nan 8.360 nan 0.000 0.481 383 E N 0.572 120.733 120.200 -0.064 0.000 2.031 383 E HA -0.101 4.259 4.350 0.017 0.000 0.193 383 E C -0.461 176.105 176.600 -0.056 0.000 0.994 383 E CA 1.739 58.111 56.400 -0.047 0.000 0.800 383 E CB -0.880 28.796 29.700 -0.039 0.000 0.752 383 E HN 0.393 nan 8.360 nan 0.000 0.447 384 P HA -0.099 nan 4.420 nan 0.000 0.217 384 P C 1.410 178.659 177.300 -0.084 0.000 1.150 384 P CA 1.402 64.446 63.100 -0.093 0.000 0.832 384 P CB -0.147 31.463 31.700 -0.151 0.000 0.787 385 Q N -0.669 119.068 119.800 -0.104 0.000 2.030 385 Q HA -0.176 4.174 4.340 0.017 0.000 0.204 385 Q C 1.980 177.957 176.000 -0.039 0.000 0.986 385 Q CA 1.422 57.178 55.803 -0.079 0.000 0.843 385 Q CB -0.602 28.084 28.738 -0.085 0.000 0.904 385 Q HN 0.280 nan 8.270 nan 0.000 0.420 386 N N 0.568 119.250 118.700 -0.029 0.000 2.069 386 N HA -0.151 4.599 4.740 0.017 0.000 0.191 386 N C 1.657 177.170 175.510 0.004 0.000 1.031 386 N CA 0.820 53.865 53.050 -0.008 0.000 0.852 386 N CB -0.455 38.030 38.487 -0.004 0.000 1.018 386 N HN 0.084 nan 8.380 nan 0.000 0.423 387 L N 1.517 122.742 121.223 0.003 0.000 2.013 387 L HA -0.087 4.263 4.340 0.017 0.000 0.212 387 L C 2.112 178.999 176.870 0.028 0.000 1.073 387 L CA 1.235 56.088 54.840 0.022 0.000 0.753 387 L CB -0.959 41.112 42.059 0.019 0.000 0.890 387 L HN 0.182 nan 8.230 nan 0.000 0.432 388 I N -1.102 119.472 120.570 0.008 0.000 2.286 388 I HA -0.313 3.867 4.170 0.017 0.000 0.248 388 I C 2.397 178.522 176.117 0.014 0.000 1.115 388 I CA 0.937 62.242 61.300 0.008 0.000 1.392 388 I CB -0.303 37.690 38.000 -0.012 0.000 1.065 388 I HN 0.231 nan 8.210 nan 0.000 0.418 389 K N 0.491 120.898 120.400 0.012 0.000 1.984 389 K HA -0.194 4.136 4.320 0.017 0.000 0.209 389 K C 2.227 178.845 176.600 0.030 0.000 1.046 389 K CA 1.813 58.109 56.287 0.016 0.000 0.934 389 K CB -1.028 31.479 32.500 0.011 0.000 0.717 389 K HN 0.442 nan 8.250 nan 0.000 0.438 390 Q N 1.286 121.108 119.800 0.036 0.000 2.096 390 Q HA -0.166 4.185 4.340 0.017 0.000 0.204 390 Q C 1.716 177.762 176.000 0.077 0.000 0.982 390 Q CA 2.130 57.963 55.803 0.050 0.000 0.850 390 Q CB -1.091 27.676 28.738 0.048 0.000 0.901 390 Q HN 0.503 nan 8.270 nan 0.000 0.422 391 N N -0.460 118.294 118.700 0.090 0.000 2.270 391 N HA 0.034 4.784 4.740 0.017 0.000 0.181 391 N C 1.603 177.145 175.510 0.053 0.000 1.016 391 N CA 1.529 54.664 53.050 0.140 0.000 0.870 391 N CB -0.392 38.201 38.487 0.178 0.000 0.979 391 N HN 0.540 nan 8.380 nan 0.000 0.431 392 c N 0.245 118.856 118.600 0.017 0.000 2.594 392 c HA 0.152 4.732 4.570 0.017 0.000 0.265 392 c C 1.951 176.071 174.090 0.049 0.000 1.351 392 c CA -0.075 56.251 56.329 -0.004 0.000 1.744 392 c CB -0.678 41.819 42.510 -0.022 0.000 1.890 392 c HN 0.479 nan 8.230 nan 0.000 0.551 393 E N 0.285 120.511 120.200 0.043 0.000 2.318 393 E HA 0.007 4.368 4.350 0.017 0.000 0.193 393 E C 2.070 178.692 176.600 0.037 0.000 0.998 393 E CA 0.277 56.700 56.400 0.038 0.000 0.859 393 E CB 0.019 29.738 29.700 0.031 0.000 0.812 393 E HN 0.575 nan 8.360 nan 0.000 0.492 394 L N 0.409 121.668 121.223 0.061 0.000 2.072 394 L HA -0.095 4.255 4.340 0.017 0.000 0.205 394 L C 2.289 179.173 176.870 0.024 0.000 1.079 394 L CA 0.957 55.850 54.840 0.088 0.000 0.752 394 L CB -0.146 42.036 42.059 0.205 0.000 0.906 394 L HN 0.141 nan 8.230 nan 0.000 0.436 395 F N 1.107 120.888 119.950 -0.282 0.000 2.102 395 F HA -0.231 4.306 4.527 0.017 0.000 0.298 395 F C 2.448 178.110 175.800 -0.229 0.000 1.105 395 F CA 1.622 59.309 58.000 -0.522 0.000 1.239 395 F CB -0.119 38.424 39.000 -0.761 0.000 0.991 395 F HN 0.053 nan 8.300 nan 0.000 0.474 396 E N 0.297 120.411 120.200 -0.143 0.000 2.418 396 E HA -0.184 4.176 4.350 0.017 0.000 0.197 396 E C 1.860 178.348 176.600 -0.187 0.000 1.026 396 E CA 1.015 57.302 56.400 -0.188 0.000 0.862 396 E CB -0.333 29.380 29.700 0.022 0.000 0.799 396 E HN 0.751 nan 8.360 nan 0.000 0.518 397 Q N -0.640 119.075 119.800 -0.141 0.000 2.282 397 Q HA 0.062 4.412 4.340 0.017 0.000 0.206 397 Q C 1.205 177.150 176.000 -0.091 0.000 0.878 397 Q CA 0.103 55.852 55.803 -0.090 0.000 0.944 397 Q CB 0.367 29.083 28.738 -0.037 0.000 1.100 397 Q HN 0.060 nan 8.270 nan 0.000 0.509 398 L N 0.171 121.311 121.223 -0.138 0.000 2.547 398 L HA 0.447 4.797 4.340 0.017 0.000 0.218 398 L C 0.847 177.631 176.870 -0.143 0.000 1.048 398 L CA 1.607 56.398 54.840 -0.082 0.000 0.859 398 L CB 0.531 42.604 42.059 0.023 0.000 1.128 398 L HN 0.400 nan 8.230 nan 0.000 0.483 399 G N -0.228 108.348 108.800 -0.374 0.000 2.690 399 G HA2 -0.194 3.777 3.960 0.017 0.000 0.686 399 G HA3 -0.194 3.777 3.960 0.017 0.000 0.686 399 G C 0.507 175.251 174.900 -0.260 0.000 1.277 399 G CA 0.089 44.934 45.100 -0.426 0.000 0.799 399 G HN 0.157 nan 8.290 nan 0.000 0.613 400 E N -0.196 119.925 120.200 -0.132 0.000 2.055 400 E HA -0.294 4.066 4.350 0.017 0.000 0.209 400 E C 1.947 178.735 176.600 0.314 0.000 1.036 400 E CA 2.409 58.980 56.400 0.285 0.000 0.849 400 E CB -0.173 29.722 29.700 0.325 0.000 0.767 400 E HN 0.708 nan 8.360 nan 0.000 0.461 401 Y N 1.075 121.445 120.300 0.116 0.000 2.070 401 Y HA -0.254 4.307 4.550 0.018 0.000 0.280 401 Y C 2.337 178.293 175.900 0.092 0.000 1.148 401 Y CA 2.196 60.354 58.100 0.097 0.000 1.125 401 Y CB -0.043 38.455 38.460 0.062 0.000 0.975 401 Y HN -0.049 nan 8.280 nan 0.000 0.492 402 K N -0.630 119.770 120.400 -0.001 0.000 2.152 402 K HA -0.224 4.106 4.320 0.017 0.000 0.206 402 K C 1.969 178.553 176.600 -0.026 0.000 1.048 402 K CA 1.658 57.891 56.287 -0.090 0.000 0.933 402 K CB -0.497 32.015 32.500 0.021 0.000 0.721 402 K HN 0.379 nan 8.250 nan 0.000 0.447 403 F N 2.387 122.292 119.950 -0.074 0.000 2.146 403 F HA -0.153 4.383 4.527 0.015 0.000 0.298 403 F C 2.171 177.961 175.800 -0.018 0.000 1.096 403 F CA 1.372 59.365 58.000 -0.011 0.000 1.275 403 F CB -0.128 38.936 39.000 0.106 0.000 1.008 403 F HN 0.003 nan 8.300 nan 0.000 0.480 404 Q N 0.173 119.947 119.800 -0.044 0.000 2.135 404 Q HA -0.231 4.119 4.340 0.017 0.000 0.204 404 Q C 1.848 177.699 176.000 -0.248 0.000 0.981 404 Q CA 1.977 57.684 55.803 -0.160 0.000 0.856 404 Q CB -0.460 28.261 28.738 -0.028 0.000 0.902 404 Q HN 0.631 nan 8.270 nan 0.000 0.425 405 N N -0.086 118.446 118.700 -0.280 0.000 2.354 405 N HA -0.043 4.707 4.740 0.017 0.000 0.179 405 N C 1.710 177.088 175.510 -0.220 0.000 1.021 405 N CA 0.492 53.384 53.050 -0.262 0.000 0.887 405 N CB -0.008 38.281 38.487 -0.329 0.000 0.974 405 N HN 0.157 nan 8.380 nan 0.000 0.437 406 A N 1.025 123.707 122.820 -0.230 0.000 1.972 406 A HA -0.090 4.241 4.320 0.017 0.000 0.219 406 A C 2.015 179.403 177.584 -0.326 0.000 1.169 406 A CA 1.079 52.981 52.037 -0.225 0.000 0.635 406 A CB -0.317 18.585 19.000 -0.163 0.000 0.810 406 A HN 0.078 nan 8.150 nan 0.000 0.446 407 L N -1.254 119.709 121.223 -0.434 0.000 2.068 407 L HA -0.026 4.324 4.340 0.017 0.000 0.204 407 L C 2.281 178.945 176.870 -0.342 0.000 1.076 407 L CA 1.115 55.667 54.840 -0.480 0.000 0.753 407 L CB -1.010 40.812 42.059 -0.395 0.000 0.910 407 L HN 0.321 nan 8.230 nan 0.000 0.439 408 L N -0.392 120.712 121.223 -0.199 0.000 2.051 408 L HA -0.216 4.134 4.340 0.017 0.000 0.214 408 L C 2.601 179.406 176.870 -0.108 0.000 1.076 408 L CA 2.165 56.943 54.840 -0.103 0.000 0.758 408 L CB -0.770 41.234 42.059 -0.091 0.000 0.890 408 L HN 0.286 nan 8.230 nan 0.000 0.433 409 V N -1.770 118.057 119.914 -0.146 0.000 2.788 409 V HA -0.114 4.016 4.120 0.017 0.000 0.251 409 V C 2.624 178.630 176.094 -0.148 0.000 1.068 409 V CA 1.342 63.576 62.300 -0.110 0.000 1.090 409 V CB -0.494 31.279 31.823 -0.084 0.000 0.710 409 V HN 0.578 nan 8.190 nan 0.000 0.467 410 R N -0.843 119.494 120.500 -0.272 0.000 2.070 410 R HA -0.147 4.203 4.340 0.017 0.000 0.233 410 R C 2.170 178.298 176.300 -0.287 0.000 1.137 410 R CA 2.502 58.388 56.100 -0.356 0.000 0.945 410 R CB -0.661 29.283 30.300 -0.593 0.000 0.845 410 R HN 0.559 nan 8.270 nan 0.000 0.430 411 Y N 0.619 120.878 120.300 -0.070 0.000 2.286 411 Y HA 0.036 4.595 4.550 0.015 0.000 0.293 411 Y C 2.508 178.367 175.900 -0.069 0.000 1.124 411 Y CA 1.304 59.365 58.100 -0.065 0.000 1.178 411 Y CB -0.752 37.662 38.460 -0.075 0.000 1.010 411 Y HN 0.095 nan 8.280 nan 0.000 0.536 412 T N 0.123 114.707 114.554 0.049 0.000 2.759 412 T HA -0.196 4.165 4.350 0.017 0.000 0.269 412 T C 1.812 176.483 174.700 -0.048 0.000 1.042 412 T CA 1.677 63.773 62.100 -0.006 0.000 1.140 412 T CB -0.182 68.683 68.868 -0.005 0.000 0.864 412 T HN 0.287 nan 8.240 nan 0.000 0.455 413 K N 0.664 121.044 120.400 -0.032 0.000 2.148 413 K HA 0.001 4.332 4.320 0.017 0.000 0.204 413 K C 2.404 178.984 176.600 -0.033 0.000 1.050 413 K CA 0.975 57.242 56.287 -0.033 0.000 0.942 413 K CB 0.006 32.494 32.500 -0.019 0.000 0.724 413 K HN 0.251 nan 8.250 nan 0.000 0.446 414 K N 0.233 120.637 120.400 0.006 0.000 2.031 414 K HA -0.035 4.295 4.320 0.017 0.000 0.205 414 K C 0.517 177.112 176.600 -0.007 0.000 1.049 414 K CA 1.053 57.360 56.287 0.033 0.000 0.939 414 K CB 0.501 33.078 32.500 0.128 0.000 0.717 414 K HN -0.014 nan 8.250 nan 0.000 0.438 415 V N -0.302 119.596 119.914 -0.026 0.000 2.384 415 V HA 0.209 4.340 4.120 0.017 0.000 0.257 415 V C -2.483 173.529 176.094 -0.136 0.000 0.969 415 V CA -1.303 60.956 62.300 -0.068 0.000 0.910 415 V CB 0.894 32.697 31.823 -0.032 0.000 1.150 415 V HN 0.001 nan 8.190 nan 0.000 0.481 416 P HA -0.021 nan 4.420 nan 0.000 0.247 416 P C 0.953 178.035 177.300 -0.364 0.000 1.225 416 P CA 0.724 63.554 63.100 -0.450 0.000 0.768 416 P CB 0.398 31.472 31.700 -1.043 0.000 1.020 417 Q N -1.235 118.448 119.800 -0.196 0.000 2.396 417 Q HA 0.097 4.447 4.340 0.017 0.000 0.209 417 Q C 0.733 176.746 176.000 0.021 0.000 0.906 417 Q CA 0.214 55.998 55.803 -0.031 0.000 0.927 417 Q CB -0.781 27.975 28.738 0.031 0.000 1.069 417 Q HN 0.040 nan 8.270 nan 0.000 0.523 418 V N 4.066 123.987 119.914 0.011 0.000 2.694 418 V HA -0.025 4.105 4.120 0.017 0.000 0.306 418 V C 0.952 177.065 176.094 0.033 0.000 1.054 418 V CA 0.380 62.706 62.300 0.044 0.000 1.161 418 V CB 0.802 32.635 31.823 0.016 0.000 0.916 418 V HN 0.491 nan 8.190 nan 0.000 0.490 419 S N 3.494 119.220 115.700 0.044 0.000 2.580 419 S HA 0.007 4.487 4.470 0.017 0.000 0.266 419 S C 1.239 175.852 174.600 0.021 0.000 1.354 419 S CA 0.289 58.507 58.200 0.030 0.000 1.008 419 S CB 0.773 63.990 63.200 0.027 0.000 0.898 419 S HN 0.765 nan 8.310 nan 0.000 0.555 420 T N 3.001 117.564 114.554 0.015 0.000 2.746 420 T HA 0.012 4.372 4.350 0.017 0.000 0.267 420 T C -0.918 173.789 174.700 0.012 0.000 1.039 420 T CA 1.659 63.766 62.100 0.012 0.000 1.142 420 T CB -1.457 67.412 68.868 0.002 0.000 0.866 420 T HN 0.609 nan 8.240 nan 0.000 0.444 421 P HA -0.045 nan 4.420 nan 0.000 0.215 421 P C 1.537 178.846 177.300 0.016 0.000 1.153 421 P CA 1.242 64.350 63.100 0.014 0.000 0.853 421 P CB -0.231 31.476 31.700 0.012 0.000 0.788 422 T N -0.522 114.042 114.554 0.017 0.000 2.812 422 T HA -0.044 4.316 4.350 0.017 0.000 0.264 422 T C 1.773 176.474 174.700 0.002 0.000 1.042 422 T CA 0.917 63.025 62.100 0.014 0.000 1.140 422 T CB -0.872 68.012 68.868 0.027 0.000 0.870 422 T HN 0.035 nan 8.240 nan 0.000 0.445 423 L N 0.765 121.992 121.223 0.007 0.000 2.042 423 L HA -0.109 4.242 4.340 0.017 0.000 0.210 423 L C 2.657 179.535 176.870 0.013 0.000 1.076 423 L CA 0.979 55.824 54.840 0.009 0.000 0.749 423 L CB -0.675 41.394 42.059 0.016 0.000 0.893 423 L HN 0.138 nan 8.230 nan 0.000 0.432 424 V N -0.411 119.513 119.914 0.016 0.000 2.343 424 V HA -0.286 3.844 4.120 0.017 0.000 0.247 424 V C 2.481 178.587 176.094 0.021 0.000 1.051 424 V CA 2.006 64.319 62.300 0.021 0.000 1.036 424 V CB -0.399 31.441 31.823 0.029 0.000 0.654 424 V HN 0.416 nan 8.190 nan 0.000 0.451 425 E N 0.236 120.445 120.200 0.016 0.000 2.072 425 E HA -0.144 4.217 4.350 0.017 0.000 0.190 425 E C 2.130 178.731 176.600 0.001 0.000 0.982 425 E CA 1.509 57.917 56.400 0.014 0.000 0.803 425 E CB -0.287 29.421 29.700 0.013 0.000 0.755 425 E HN 0.485 nan 8.360 nan 0.000 0.453 426 V N -0.894 119.009 119.914 -0.018 0.000 2.358 426 V HA -0.180 3.951 4.120 0.017 0.000 0.246 426 V C 1.945 178.024 176.094 -0.025 0.000 1.047 426 V CA 2.257 64.528 62.300 -0.049 0.000 1.035 426 V CB -0.726 31.028 31.823 -0.116 0.000 0.658 426 V HN 0.200 nan 8.190 nan 0.000 0.452 427 S N 0.116 115.819 115.700 0.005 0.000 2.402 427 S HA -0.062 4.418 4.470 0.017 0.000 0.229 427 S C 2.056 176.662 174.600 0.010 0.000 1.021 427 S CA 1.641 59.855 58.200 0.023 0.000 0.974 427 S CB -0.422 62.792 63.200 0.023 0.000 0.800 427 S HN 0.645 nan 8.310 nan 0.000 0.484 428 R N 1.369 121.882 120.500 0.023 0.000 2.075 428 R HA 0.034 4.384 4.340 0.017 0.000 0.232 428 R C 2.042 178.375 176.300 0.055 0.000 1.126 428 R CA 1.524 57.654 56.100 0.049 0.000 0.963 428 R CB -0.337 29.997 30.300 0.058 0.000 0.858 428 R HN 0.497 nan 8.270 nan 0.000 0.435 429 N N 0.402 119.120 118.700 0.030 0.000 2.106 429 N HA -0.101 4.650 4.740 0.017 0.000 0.188 429 N C 1.804 177.334 175.510 0.033 0.000 1.029 429 N CA 0.822 53.884 53.050 0.019 0.000 0.848 429 N CB -0.104 38.382 38.487 -0.000 0.000 1.007 429 N HN 0.046 nan 8.380 nan 0.000 0.423 430 L N 0.769 122.011 121.223 0.031 0.000 2.021 430 L HA -0.225 4.125 4.340 0.017 0.000 0.215 430 L C 2.607 179.569 176.870 0.154 0.000 1.074 430 L CA 1.543 56.422 54.840 0.065 0.000 0.760 430 L CB -1.209 40.882 42.059 0.054 0.000 0.889 430 L HN 0.352 nan 8.230 nan 0.000 0.433 431 G N -0.057 108.837 108.800 0.157 0.000 2.513 431 G HA2 -0.286 3.684 3.960 0.017 0.000 0.219 431 G HA3 -0.286 3.684 3.960 0.017 0.000 0.219 431 G C 1.672 176.744 174.900 0.287 0.000 1.160 431 G CA 0.862 46.168 45.100 0.343 0.000 0.767 431 G HN 0.329 nan 8.290 nan 0.000 0.571 432 K N -0.080 120.400 120.400 0.135 0.000 2.097 432 K HA -0.008 4.322 4.320 0.017 0.000 0.206 432 K C 2.562 179.133 176.600 -0.048 0.000 1.049 432 K CA 1.082 57.391 56.287 0.037 0.000 0.933 432 K CB -0.577 31.917 32.500 -0.010 0.000 0.717 432 K HN 0.249 nan 8.250 nan 0.000 0.442 433 V N 1.399 121.300 119.914 -0.021 0.000 2.332 433 V HA -0.183 3.948 4.120 0.017 0.000 0.248 433 V C 2.111 178.178 176.094 -0.044 0.000 1.055 433 V CA 2.478 64.767 62.300 -0.018 0.000 1.038 433 V CB -0.807 31.064 31.823 0.081 0.000 0.651 433 V HN 0.433 nan 8.190 nan 0.000 0.450 434 G N -0.789 107.991 108.800 -0.034 0.000 2.459 434 G HA2 -0.383 3.587 3.960 0.017 0.000 0.217 434 G HA3 -0.383 3.587 3.960 0.017 0.000 0.217 434 G C 1.904 176.311 174.900 -0.823 0.000 1.183 434 G CA 1.511 46.425 45.100 -0.310 0.000 0.776 434 G HN 0.689 nan 8.290 nan 0.000 0.552 435 S N 0.370 115.643 115.700 -0.711 0.000 2.372 435 S HA -0.233 4.247 4.470 0.017 0.000 0.227 435 S C 2.280 176.650 174.600 -0.383 0.000 1.044 435 S CA 2.386 60.202 58.200 -0.641 0.000 1.050 435 S CB -0.337 62.822 63.200 -0.069 0.000 0.901 435 S HN 0.485 nan 8.310 nan 0.000 0.447 436 K N -0.736 119.532 120.400 -0.219 0.000 2.116 436 K HA 0.097 4.428 4.320 0.017 0.000 0.203 436 K C 1.891 178.503 176.600 0.019 0.000 1.052 436 K CA 1.384 57.618 56.287 -0.088 0.000 0.952 436 K CB -0.254 32.190 32.500 -0.094 0.000 0.729 436 K HN 0.527 nan 8.250 nan 0.000 0.446 437 c N -0.232 118.388 118.600 0.032 0.000 2.780 437 c HA 0.180 4.761 4.570 0.017 0.000 0.267 437 c C 2.345 176.464 174.090 0.048 0.000 1.266 437 c CA -0.579 55.843 56.329 0.156 0.000 1.709 437 c CB -0.766 41.823 42.510 0.132 0.000 1.975 437 c HN 0.622 nan 8.230 nan 0.000 0.582 438 c N 0.884 119.407 118.600 -0.128 0.000 2.450 438 c HA -0.072 4.508 4.570 0.017 0.000 0.279 438 c C 2.795 176.844 174.090 -0.068 0.000 1.335 438 c CA 0.769 57.019 56.329 -0.131 0.000 1.749 438 c CB -1.137 41.198 42.510 -0.292 0.000 1.963 438 c HN 0.660 nan 8.230 nan 0.000 0.501 439 K N -0.493 119.843 120.400 -0.107 0.000 2.360 439 K HA -0.036 4.294 4.320 0.017 0.000 0.201 439 K C 0.759 177.280 176.600 -0.132 0.000 1.046 439 K CA 0.597 56.819 56.287 -0.108 0.000 0.945 439 K CB -0.672 31.740 32.500 -0.146 0.000 0.750 439 K HN 0.709 nan 8.250 nan 0.000 0.464 440 H N 0.285 119.346 119.070 -0.015 0.000 2.679 440 H HA 0.187 4.753 4.556 0.017 0.000 0.369 440 H C -2.060 173.265 175.328 -0.005 0.000 1.178 440 H CA -1.814 54.231 56.048 -0.005 0.000 1.419 440 H CB 0.321 30.080 29.762 -0.005 0.000 1.458 440 H HN 0.115 nan 8.280 nan 0.000 0.605 441 P HA -0.003 nan 4.420 nan 0.000 0.275 441 P C 0.891 178.232 177.300 0.069 0.000 1.270 441 P CA -0.171 62.979 63.100 0.082 0.000 0.791 441 P CB 1.078 32.818 31.700 0.067 0.000 1.089 442 E N 0.049 120.274 120.200 0.041 0.000 2.106 442 E HA -0.183 4.178 4.350 0.017 0.000 0.192 442 E C 1.848 178.460 176.600 0.020 0.000 0.984 442 E CA 1.196 57.613 56.400 0.027 0.000 0.806 442 E CB -0.388 29.325 29.700 0.022 0.000 0.750 442 E HN 0.423 nan 8.360 nan 0.000 0.458 443 A N 1.614 124.448 122.820 0.023 0.000 1.873 443 A HA -0.270 4.060 4.320 0.017 0.000 0.219 443 A C 2.091 179.665 177.584 -0.016 0.000 1.269 443 A CA 2.409 54.455 52.037 0.015 0.000 0.671 443 A CB -0.563 18.444 19.000 0.011 0.000 0.842 443 A HN 0.104 nan 8.150 nan 0.000 0.460 444 K N -0.550 119.821 120.400 -0.048 0.000 2.469 444 K HA 0.231 4.562 4.320 0.017 0.000 0.201 444 K C 1.703 178.183 176.600 -0.200 0.000 1.028 444 K CA 0.214 56.411 56.287 -0.150 0.000 1.170 444 K CB -0.156 32.202 32.500 -0.237 0.000 0.874 444 K HN 0.488 nan 8.250 nan 0.000 0.507 445 R N -0.627 119.821 120.500 -0.087 0.000 2.062 445 R HA 0.045 4.395 4.340 0.017 0.000 0.229 445 R C 1.994 178.248 176.300 -0.076 0.000 1.128 445 R CA 1.471 57.537 56.100 -0.057 0.000 0.960 445 R CB -0.065 30.232 30.300 -0.006 0.000 0.855 445 R HN 0.273 nan 8.270 nan 0.000 0.432 446 M N 0.341 119.895 119.600 -0.076 0.000 2.156 446 M HA -0.045 4.445 4.480 0.017 0.000 0.264 446 M C -1.034 175.207 176.300 -0.099 0.000 1.067 446 M CA 1.482 56.732 55.300 -0.084 0.000 1.131 446 M CB -0.483 32.057 32.600 -0.101 0.000 1.368 446 M HN -0.058 nan 8.290 nan 0.000 0.416 447 P HA -0.164 nan 4.420 nan 0.000 0.215 447 P C 1.655 178.850 177.300 -0.175 0.000 1.153 447 P CA 1.216 64.233 63.100 -0.138 0.000 0.853 447 P CB -0.341 31.268 31.700 -0.151 0.000 0.788 448 c N -0.368 118.115 118.600 -0.196 0.000 2.393 448 c HA -0.159 4.421 4.570 0.017 0.000 0.276 448 c C 2.830 176.828 174.090 -0.154 0.000 1.215 448 c CA 1.898 58.099 56.329 -0.214 0.000 1.743 448 c CB -1.623 40.804 42.510 -0.138 0.000 2.044 448 c HN 0.222 nan 8.230 nan 0.000 0.464 449 A N -0.422 122.366 122.820 -0.054 0.000 1.872 449 A HA -0.153 4.177 4.320 0.017 0.000 0.214 449 A C 2.166 179.742 177.584 -0.015 0.000 1.187 449 A CA 1.691 53.734 52.037 0.011 0.000 0.614 449 A CB -1.050 17.958 19.000 0.013 0.000 0.826 449 A HN 0.787 nan 8.150 nan 0.000 0.442 450 E N -0.393 119.778 120.200 -0.049 0.000 2.164 450 E HA -0.321 4.039 4.350 0.017 0.000 0.206 450 E C 1.556 178.128 176.600 -0.046 0.000 1.032 450 E CA 1.826 58.201 56.400 -0.043 0.000 0.832 450 E CB -0.195 29.471 29.700 -0.056 0.000 0.742 450 E HN 0.617 nan 8.360 nan 0.000 0.460 451 D N -1.383 118.944 120.400 -0.121 0.000 2.162 451 D HA -0.100 4.550 4.640 0.017 0.000 0.203 451 D C 1.667 177.891 176.300 -0.127 0.000 0.967 451 D CA 0.692 54.590 54.000 -0.170 0.000 0.840 451 D CB 0.046 40.655 40.800 -0.318 0.000 0.972 451 D HN 0.272 nan 8.370 nan 0.000 0.482 452 Y N 0.487 120.792 120.300 0.008 0.000 2.337 452 Y HA -0.029 4.531 4.550 0.017 0.000 0.293 452 Y C 2.187 178.085 175.900 -0.004 0.000 1.123 452 Y CA 0.049 58.155 58.100 0.009 0.000 1.201 452 Y CB -0.355 38.112 38.460 0.013 0.000 1.011 452 Y HN -0.007 nan 8.280 nan 0.000 0.545 453 L N -0.216 121.079 121.223 0.120 0.000 2.046 453 L HA -0.188 4.162 4.340 0.017 0.000 0.208 453 L C 2.463 179.346 176.870 0.022 0.000 1.077 453 L CA 2.226 57.094 54.840 0.046 0.000 0.747 453 L CB -1.691 40.378 42.059 0.017 0.000 0.896 453 L HN 0.316 nan 8.230 nan 0.000 0.432 454 S N -1.464 114.253 115.700 0.029 0.000 2.402 454 S HA -0.108 4.373 4.470 0.017 0.000 0.229 454 S C 2.085 176.701 174.600 0.027 0.000 1.021 454 S CA 0.991 59.202 58.200 0.019 0.000 0.974 454 S CB -0.817 62.390 63.200 0.011 0.000 0.800 454 S HN 0.170 nan 8.310 nan 0.000 0.484 455 V N 1.805 121.754 119.914 0.058 0.000 2.237 455 V HA -0.135 3.995 4.120 0.017 0.000 0.245 455 V C 2.646 178.760 176.094 0.035 0.000 1.046 455 V CA 1.771 64.112 62.300 0.067 0.000 1.007 455 V CB -0.792 31.108 31.823 0.129 0.000 0.638 455 V HN 0.453 nan 8.190 nan 0.000 0.445 456 V N -0.340 119.590 119.914 0.027 0.000 2.490 456 V HA -0.209 3.921 4.120 0.017 0.000 0.250 456 V C 2.128 178.172 176.094 -0.083 0.000 1.061 456 V CA 1.780 64.067 62.300 -0.022 0.000 1.064 456 V CB -0.450 31.358 31.823 -0.025 0.000 0.670 456 V HN 0.445 nan 8.190 nan 0.000 0.461 457 L N -0.128 121.036 121.223 -0.099 0.000 2.375 457 L HA 0.023 4.374 4.340 0.017 0.000 0.215 457 L C 2.259 179.089 176.870 -0.066 0.000 1.108 457 L CA 0.989 55.722 54.840 -0.179 0.000 0.830 457 L CB -0.460 41.476 42.059 -0.205 0.000 0.959 457 L HN 0.403 nan 8.230 nan 0.000 0.457 458 N N -0.309 118.385 118.700 -0.010 0.000 2.216 458 N HA -0.182 4.568 4.740 0.017 0.000 0.183 458 N C 1.911 177.436 175.510 0.024 0.000 1.017 458 N CA 1.068 54.133 53.050 0.026 0.000 0.861 458 N CB 0.162 38.665 38.487 0.028 0.000 0.986 458 N HN 0.129 nan 8.380 nan 0.000 0.428 459 Q N 0.053 119.859 119.800 0.010 0.000 2.119 459 Q HA -0.102 4.248 4.340 0.017 0.000 0.201 459 Q C 1.871 177.877 176.000 0.010 0.000 0.972 459 Q CA 0.592 56.405 55.803 0.016 0.000 0.847 459 Q CB -0.624 28.122 28.738 0.014 0.000 0.903 459 Q HN 0.389 nan 8.270 nan 0.000 0.433 460 L N 0.910 122.117 121.223 -0.027 0.000 1.971 460 L HA -0.208 4.142 4.340 0.017 0.000 0.215 460 L C 2.323 179.220 176.870 0.046 0.000 1.072 460 L CA 1.841 56.657 54.840 -0.040 0.000 0.758 460 L CB -1.273 40.684 42.059 -0.170 0.000 0.889 460 L HN 0.231 nan 8.230 nan 0.000 0.433 461 c N -1.801 116.842 118.600 0.072 0.000 2.413 461 c HA -0.136 4.444 4.570 0.017 0.000 0.276 461 c C 2.796 176.960 174.090 0.123 0.000 1.248 461 c CA 0.860 57.270 56.329 0.136 0.000 1.742 461 c CB -0.998 41.592 42.510 0.134 0.000 2.017 461 c HN 0.503 nan 8.230 nan 0.000 0.481 462 V N 0.683 120.644 119.914 0.077 0.000 2.307 462 V HA -0.205 3.926 4.120 0.017 0.000 0.245 462 V C 2.424 178.552 176.094 0.056 0.000 1.045 462 V CA 1.770 64.103 62.300 0.056 0.000 1.024 462 V CB -0.614 31.233 31.823 0.040 0.000 0.651 462 V HN 0.544 nan 8.190 nan 0.000 0.449 463 L N -0.524 120.736 121.223 0.062 0.000 2.012 463 L HA -0.253 4.097 4.340 0.017 0.000 0.210 463 L C 2.611 179.529 176.870 0.080 0.000 1.073 463 L CA 2.142 57.017 54.840 0.059 0.000 0.748 463 L CB -0.816 41.277 42.059 0.057 0.000 0.891 463 L HN 0.501 nan 8.230 nan 0.000 0.431 464 H N -0.232 118.848 119.070 0.016 0.000 2.495 464 H HA -0.168 4.399 4.556 0.018 0.000 0.287 464 H C 2.068 177.408 175.328 0.019 0.000 1.033 464 H CA 1.307 57.367 56.048 0.020 0.000 1.307 464 H CB 0.477 30.259 29.762 0.034 0.000 1.401 464 H HN 0.370 nan 8.280 nan 0.000 0.555 465 E N 1.012 121.243 120.200 0.052 0.000 2.058 465 E HA -0.156 4.204 4.350 0.017 0.000 0.194 465 E C 1.766 178.331 176.600 -0.058 0.000 0.997 465 E CA 1.623 58.025 56.400 0.004 0.000 0.801 465 E CB 0.189 29.905 29.700 0.028 0.000 0.746 465 E HN 0.239 nan 8.360 nan 0.000 0.450 466 K N -0.927 119.444 120.400 -0.048 0.000 2.426 466 K HA 0.072 4.402 4.320 0.017 0.000 0.193 466 K C 0.617 177.173 176.600 -0.073 0.000 1.028 466 K CA 0.561 56.819 56.287 -0.048 0.000 1.047 466 K CB 0.568 33.054 32.500 -0.023 0.000 0.821 466 K HN 0.016 nan 8.250 nan 0.000 0.513 467 T N 2.651 117.133 114.554 -0.121 0.000 4.003 467 T HA 0.235 4.595 4.350 0.017 0.000 0.239 467 T C -2.870 171.690 174.700 -0.233 0.000 0.992 467 T CA -1.366 60.662 62.100 -0.120 0.000 1.317 467 T CB 0.371 69.204 68.868 -0.058 0.000 0.940 467 T HN -0.110 nan 8.240 nan 0.000 0.593 468 P HA 0.543 nan 4.420 nan 0.000 0.279 468 P C 0.217 177.352 177.300 -0.274 0.000 1.239 468 P CA -0.137 62.560 63.100 -0.672 0.000 0.789 468 P CB 1.229 32.651 31.700 -0.463 0.000 0.933 469 V N -0.259 119.604 119.914 -0.085 0.000 3.355 469 V HA 0.352 4.483 4.120 0.017 0.000 0.330 469 V C 0.302 176.510 176.094 0.190 0.000 1.479 469 V CA 0.127 62.482 62.300 0.092 0.000 1.150 469 V CB 0.053 31.928 31.823 0.086 0.000 1.044 469 V HN 0.450 nan 8.190 nan 0.000 0.501 470 S N 0.307 116.189 115.700 0.303 0.000 2.566 470 S HA 0.416 4.896 4.470 0.017 0.000 0.273 470 S C 0.345 175.039 174.600 0.158 0.000 1.157 470 S CA 0.201 58.508 58.200 0.179 0.000 0.938 470 S CB 1.641 64.897 63.200 0.094 0.000 1.087 470 S HN 0.674 nan 8.310 nan 0.000 0.474 471 D N 3.679 124.125 120.400 0.078 0.000 2.213 471 D HA -0.066 4.584 4.640 0.017 0.000 0.205 471 D C 1.328 177.635 176.300 0.011 0.000 0.961 471 D CA 0.368 54.398 54.000 0.050 0.000 0.853 471 D CB 0.080 40.898 40.800 0.030 0.000 0.967 471 D HN 0.468 nan 8.370 nan 0.000 0.496 472 R N 0.885 121.379 120.500 -0.011 0.000 2.073 472 R HA 0.002 4.352 4.340 0.017 0.000 0.229 472 R C 2.701 178.929 176.300 -0.120 0.000 1.120 472 R CA 0.765 56.829 56.100 -0.060 0.000 0.967 472 R CB -0.585 29.687 30.300 -0.046 0.000 0.862 472 R HN 0.093 nan 8.270 nan 0.000 0.436 473 V N 1.129 120.978 119.914 -0.109 0.000 2.295 473 V HA -0.249 3.881 4.120 0.017 0.000 0.246 473 V C 2.314 178.333 176.094 -0.126 0.000 1.049 473 V CA 2.243 64.437 62.300 -0.177 0.000 1.024 473 V CB -0.693 30.861 31.823 -0.449 0.000 0.648 473 V HN 0.372 nan 8.190 nan 0.000 0.447 474 T N -0.429 114.136 114.554 0.019 0.000 2.665 474 T HA -0.309 4.052 4.350 0.017 0.000 0.268 474 T C 1.958 176.653 174.700 -0.008 0.000 1.035 474 T CA 2.252 64.406 62.100 0.089 0.000 1.151 474 T CB -0.238 68.707 68.868 0.128 0.000 0.862 474 T HN 0.476 nan 8.240 nan 0.000 0.438 475 K N 0.442 120.808 120.400 -0.057 0.000 1.991 475 K HA -0.103 4.227 4.320 0.017 0.000 0.212 475 K C 2.388 178.891 176.600 -0.162 0.000 1.049 475 K CA 1.789 58.023 56.287 -0.087 0.000 0.932 475 K CB -0.777 31.668 32.500 -0.092 0.000 0.717 475 K HN 0.347 nan 8.250 nan 0.000 0.441 476 c N 0.207 118.609 118.600 -0.330 0.000 2.410 476 c HA -0.124 4.457 4.570 0.017 0.000 0.281 476 c C 2.779 176.668 174.090 -0.334 0.000 1.318 476 c CA 0.610 56.590 56.329 -0.582 0.000 1.776 476 c CB -1.257 40.324 42.510 -1.549 0.000 1.942 476 c HN 0.665 nan 8.230 nan 0.000 0.508 477 c N 0.439 118.962 118.600 -0.129 0.000 2.505 477 c HA -0.029 4.551 4.570 0.017 0.000 0.279 477 c C 2.923 177.053 174.090 0.066 0.000 1.316 477 c CA 1.647 58.005 56.329 0.048 0.000 1.720 477 c CB -1.409 41.170 42.510 0.115 0.000 2.050 477 c HN 0.792 nan 8.230 nan 0.000 0.493 478 T N -1.503 113.076 114.554 0.041 0.000 3.067 478 T HA 0.005 4.365 4.350 0.017 0.000 0.261 478 T C 0.696 175.465 174.700 0.116 0.000 1.110 478 T CA 0.637 62.773 62.100 0.061 0.000 1.113 478 T CB -0.178 68.706 68.868 0.026 0.000 0.917 478 T HN 0.455 nan 8.240 nan 0.000 0.499 479 E N 1.923 122.166 120.200 0.072 0.000 2.451 479 E HA 0.158 4.519 4.350 0.017 0.000 0.256 479 E C 0.350 177.035 176.600 0.142 0.000 1.294 479 E CA 0.002 56.446 56.400 0.073 0.000 1.005 479 E CB 0.421 30.106 29.700 -0.025 0.000 0.990 479 E HN 0.348 nan 8.360 nan 0.000 0.505 480 S N -0.201 115.519 115.700 0.033 0.000 2.576 480 S HA -0.015 4.466 4.470 0.017 0.000 0.272 480 S C 1.218 175.649 174.600 -0.282 0.000 1.352 480 S CA -0.301 57.789 58.200 -0.183 0.000 1.021 480 S CB 0.358 63.457 63.200 -0.168 0.000 0.887 480 S HN 0.470 nan 8.310 nan 0.000 0.542 481 L N 4.092 124.951 121.223 -0.606 0.000 2.376 481 L HA 0.024 4.374 4.340 0.017 0.000 0.219 481 L C 1.909 178.665 176.870 -0.190 0.000 1.133 481 L CA 0.953 55.578 54.840 -0.358 0.000 0.816 481 L CB -0.115 41.669 42.059 -0.458 0.000 0.933 481 L HN 0.776 nan 8.230 nan 0.000 0.449 482 V N -3.832 115.969 119.914 -0.188 0.000 3.541 482 V HA 0.111 4.241 4.120 0.017 0.000 0.267 482 V C 1.125 177.171 176.094 -0.080 0.000 1.213 482 V CA 0.903 63.138 62.300 -0.108 0.000 1.149 482 V CB -0.483 31.280 31.823 -0.100 0.000 0.822 482 V HN 0.443 nan 8.190 nan 0.000 0.462 483 N N 0.376 119.026 118.700 -0.083 0.000 2.181 483 N HA 0.162 4.913 4.740 0.017 0.000 0.207 483 N C 1.578 177.058 175.510 -0.050 0.000 1.182 483 N CA 0.289 53.303 53.050 -0.060 0.000 0.893 483 N CB -0.046 38.403 38.487 -0.063 0.000 1.032 483 N HN 0.479 nan 8.380 nan 0.000 0.513 484 R N 1.600 122.083 120.500 -0.029 0.000 2.136 484 R HA -0.132 4.218 4.340 0.017 0.000 0.242 484 R C 2.102 178.480 176.300 0.131 0.000 1.131 484 R CA 1.662 57.784 56.100 0.037 0.000 0.937 484 R CB 0.024 30.380 30.300 0.094 0.000 0.863 484 R HN 0.093 nan 8.270 nan 0.000 0.435 485 R N -0.232 120.338 120.500 0.116 0.000 2.061 485 R HA -0.056 4.294 4.340 0.017 0.000 0.230 485 R C -0.791 175.577 176.300 0.113 0.000 1.140 485 R CA 1.528 57.718 56.100 0.150 0.000 0.940 485 R CB -1.205 29.135 30.300 0.067 0.000 0.839 485 R HN 0.320 nan 8.270 nan 0.000 0.429 486 P HA -0.117 nan 4.420 nan 0.000 0.220 486 P C 1.697 178.996 177.300 -0.002 0.000 1.148 486 P CA 0.843 63.953 63.100 0.017 0.000 0.803 486 P CB -0.398 31.295 31.700 -0.011 0.000 0.782 487 c N -0.944 117.625 118.600 -0.053 0.000 2.388 487 c HA -0.182 4.399 4.570 0.017 0.000 0.277 487 c C 2.565 176.568 174.090 -0.145 0.000 1.210 487 c CA 0.874 57.113 56.329 -0.149 0.000 1.743 487 c CB -2.033 40.306 42.510 -0.284 0.000 2.047 487 c HN 0.073 nan 8.230 nan 0.000 0.458 488 F N 1.083 121.004 119.950 -0.048 0.000 2.134 488 F HA -0.122 4.414 4.527 0.015 0.000 0.299 488 F C 2.829 178.607 175.800 -0.037 0.000 1.097 488 F CA 1.913 59.872 58.000 -0.069 0.000 1.264 488 F CB -0.648 38.286 39.000 -0.110 0.000 1.001 488 F HN 0.116 nan 8.300 nan 0.000 0.479 489 S N -0.401 115.403 115.700 0.174 0.000 2.465 489 S HA -0.147 4.333 4.470 0.017 0.000 0.241 489 S C 1.904 176.555 174.600 0.085 0.000 1.000 489 S CA 0.870 59.142 58.200 0.119 0.000 0.964 489 S CB -0.438 62.812 63.200 0.084 0.000 0.763 489 S HN 0.371 nan 8.310 nan 0.000 0.512 490 A N 0.425 123.278 122.820 0.054 0.000 2.275 490 A HA 0.331 4.661 4.320 0.017 0.000 0.212 490 A C 0.306 177.909 177.584 0.031 0.000 1.201 490 A CA -0.175 51.879 52.037 0.029 0.000 0.843 490 A CB 0.006 19.005 19.000 -0.002 0.000 0.873 490 A HN 0.257 nan 8.150 nan 0.000 0.492 491 L N 1.655 122.911 121.223 0.056 0.000 2.513 491 L HA 0.154 4.504 4.340 0.017 0.000 0.272 491 L C 0.552 177.459 176.870 0.061 0.000 1.187 491 L CA 0.331 55.204 54.840 0.055 0.000 0.895 491 L CB -0.298 41.814 42.059 0.088 0.000 1.147 491 L HN 0.269 nan 8.230 nan 0.000 0.483 492 E N 1.701 121.924 120.200 0.038 0.000 2.284 492 E HA 0.453 4.813 4.350 0.017 0.000 0.255 492 E C -0.310 176.309 176.600 0.031 0.000 1.052 492 E CA -0.940 55.480 56.400 0.033 0.000 0.904 492 E CB 2.084 31.798 29.700 0.022 0.000 1.217 492 E HN 0.369 nan 8.360 nan 0.000 0.438 493 V N 1.882 121.810 119.914 0.024 0.000 2.763 493 V HA 0.017 4.148 4.120 0.017 0.000 0.306 493 V C 0.534 176.642 176.094 0.024 0.000 1.059 493 V CA 0.273 62.585 62.300 0.021 0.000 1.138 493 V CB 0.889 32.723 31.823 0.018 0.000 0.940 493 V HN 0.667 nan 8.190 nan 0.000 0.489 494 D N 3.945 124.357 120.400 0.019 0.000 2.453 494 D HA 0.116 4.766 4.640 0.017 0.000 0.223 494 D C 0.833 177.182 176.300 0.082 0.000 1.183 494 D CA 0.066 54.087 54.000 0.035 0.000 0.933 494 D CB 0.661 41.458 40.800 -0.006 0.000 1.038 494 D HN 0.653 nan 8.370 nan 0.000 0.513 495 E N 0.664 120.906 120.200 0.070 0.000 2.479 495 E HA -0.044 4.317 4.350 0.017 0.000 0.193 495 E C 1.604 178.250 176.600 0.077 0.000 1.049 495 E CA 0.178 56.622 56.400 0.073 0.000 0.870 495 E CB 0.462 30.189 29.700 0.045 0.000 0.944 495 E HN 0.488 nan 8.360 nan 0.000 0.492 496 T N -1.893 112.714 114.554 0.088 0.000 3.085 496 T HA -0.119 4.241 4.350 0.017 0.000 0.263 496 T C 0.652 175.429 174.700 0.127 0.000 1.127 496 T CA -0.218 61.932 62.100 0.085 0.000 1.103 496 T CB -0.396 68.517 68.868 0.074 0.000 0.921 496 T HN 0.166 nan 8.240 nan 0.000 0.510 497 Y N 2.180 122.488 120.300 0.012 0.000 2.729 497 Y HA 0.292 4.853 4.550 0.018 0.000 0.331 497 Y C -0.203 175.702 175.900 0.009 0.000 1.208 497 Y CA -0.847 57.261 58.100 0.014 0.000 1.521 497 Y CB 0.382 38.852 38.460 0.017 0.000 1.233 497 Y HN -0.065 nan 8.280 nan 0.000 0.539 498 V N 9.928 129.586 119.914 -0.426 0.000 2.389 498 V HA 0.142 4.272 4.120 0.017 0.000 0.264 498 V C -1.932 173.643 176.094 -0.865 0.000 1.049 498 V CA -1.684 60.340 62.300 -0.460 0.000 0.932 498 V CB 0.396 32.082 31.823 -0.228 0.000 1.011 498 V HN 0.685 nan 8.190 nan 0.000 0.475 499 P HA 0.168 nan 4.420 nan 0.000 0.271 499 P C -0.270 176.879 177.300 -0.251 0.000 1.216 499 P CA -0.468 62.329 63.100 -0.505 0.000 0.771 499 P CB 0.552 32.097 31.700 -0.258 0.000 0.864 500 K N 2.581 122.942 120.400 -0.066 0.000 2.436 500 K HA 0.011 4.341 4.320 0.017 0.000 0.275 500 K C 0.180 176.910 176.600 0.218 0.000 0.999 500 K CA -0.023 56.317 56.287 0.089 0.000 0.980 500 K CB 0.285 32.897 32.500 0.186 0.000 0.919 500 K HN 0.442 nan 8.250 nan 0.000 0.484 501 E N 2.295 122.598 120.200 0.172 0.000 2.437 501 E HA -0.123 4.238 4.350 0.017 0.000 0.263 501 E C -0.152 176.636 176.600 0.314 0.000 1.030 501 E CA 0.138 56.682 56.400 0.240 0.000 0.934 501 E CB 0.371 30.150 29.700 0.132 0.000 0.943 501 E HN 0.364 nan 8.360 nan 0.000 0.444 502 F N 2.362 122.417 119.950 0.175 0.000 2.485 502 F HA 0.067 4.604 4.527 0.017 0.000 0.327 502 F C 0.373 176.153 175.800 -0.033 0.000 1.203 502 F CA 0.332 58.280 58.000 -0.087 0.000 1.295 502 F CB 0.589 39.532 39.000 -0.095 0.000 1.191 502 F HN 0.352 nan 8.300 nan 0.000 0.588 503 N N 2.483 120.575 118.700 -1.012 0.000 2.578 503 N HA 0.302 5.052 4.740 0.017 0.000 0.282 503 N C -0.055 174.966 175.510 -0.816 0.000 1.119 503 N CA 0.160 52.822 53.050 -0.646 0.000 0.948 503 N CB 1.488 39.745 38.487 -0.384 0.000 1.546 503 N HN 0.687 nan 8.380 nan 0.000 0.525 504 A N 2.796 125.370 122.820 -0.410 0.000 1.917 504 A HA -0.182 4.148 4.320 0.017 0.000 0.219 504 A C 1.675 179.144 177.584 -0.192 0.000 1.182 504 A CA 1.490 53.438 52.037 -0.149 0.000 0.633 504 A CB -0.430 18.597 19.000 0.046 0.000 0.819 504 A HN 0.746 nan 8.150 nan 0.000 0.448 505 E N -0.417 119.653 120.200 -0.217 0.000 2.097 505 E HA -0.165 4.195 4.350 0.017 0.000 0.196 505 E C 2.186 178.595 176.600 -0.319 0.000 1.000 505 E CA 1.876 58.155 56.400 -0.202 0.000 0.804 505 E CB -0.912 28.687 29.700 -0.167 0.000 0.740 505 E HN 0.664 nan 8.360 nan 0.000 0.454 506 T N 0.376 114.625 114.554 -0.508 0.000 2.746 506 T HA -0.110 4.250 4.350 0.017 0.000 0.267 506 T C 1.415 175.655 174.700 -0.767 0.000 1.039 506 T CA 1.072 62.747 62.100 -0.707 0.000 1.142 506 T CB -0.315 67.950 68.868 -1.005 0.000 0.866 506 T HN 0.147 nan 8.240 nan 0.000 0.444 507 F N 1.441 121.231 119.950 -0.267 0.000 2.692 507 F HA 0.245 4.782 4.527 0.017 0.000 0.303 507 F C 0.958 176.676 175.800 -0.136 0.000 1.114 507 F CA -0.419 57.500 58.000 -0.135 0.000 1.361 507 F CB -0.354 38.677 39.000 0.052 0.000 1.063 507 F HN -0.119 nan 8.300 nan 0.000 0.550 508 T N 1.499 115.928 114.554 -0.209 0.000 2.897 508 T HA 0.398 4.759 4.350 0.017 0.000 0.294 508 T C -0.567 173.840 174.700 -0.489 0.000 1.004 508 T CA 0.238 62.248 62.100 -0.150 0.000 1.106 508 T CB 0.682 69.477 68.868 -0.122 0.000 0.949 508 T HN -0.113 nan 8.240 nan 0.000 0.520 509 F N 1.014 121.004 119.950 0.066 0.000 2.603 509 F HA 0.536 5.073 4.527 0.017 0.000 0.317 509 F C 0.691 176.342 175.800 -0.248 0.000 1.066 509 F CA -1.062 57.005 58.000 0.112 0.000 0.941 509 F CB 1.807 41.159 39.000 0.587 0.000 1.291 509 F HN 0.548 nan 8.300 nan 0.000 0.472 510 H N -0.499 118.630 119.070 0.099 0.000 2.949 510 H HA 0.562 5.128 4.556 0.017 0.000 0.310 510 H C 0.368 174.922 175.328 -1.289 0.000 1.405 510 H CA -0.524 55.227 56.048 -0.494 0.000 1.253 510 H CB 1.547 31.181 29.762 -0.212 0.000 1.932 510 H HN 0.638 nan 8.280 nan 0.000 0.602 511 A N 0.324 122.566 122.820 -0.964 0.000 1.968 511 A HA -0.178 4.152 4.320 0.017 0.000 0.217 511 A C 1.754 179.149 177.584 -0.314 0.000 1.169 511 A CA 1.880 53.446 52.037 -0.785 0.000 0.638 511 A CB -0.938 17.863 19.000 -0.332 0.000 0.812 511 A HN 0.826 nan 8.150 nan 0.000 0.446 512 D N 0.057 120.343 120.400 -0.190 0.000 2.172 512 D HA -0.241 4.409 4.640 0.017 0.000 0.196 512 D C 1.534 177.816 176.300 -0.030 0.000 0.999 512 D CA 1.355 55.308 54.000 -0.079 0.000 0.856 512 D CB -0.407 40.361 40.800 -0.053 0.000 0.934 512 D HN 0.296 nan 8.370 nan 0.000 0.453 513 I N 0.720 121.283 120.570 -0.012 0.000 2.315 513 I HA -0.256 3.924 4.170 0.017 0.000 0.251 513 I C 1.589 177.748 176.117 0.070 0.000 1.125 513 I CA 0.877 62.230 61.300 0.088 0.000 1.392 513 I CB -0.534 37.593 38.000 0.212 0.000 1.065 513 I HN 0.358 nan 8.210 nan 0.000 0.424 514 c N -0.331 118.292 118.600 0.039 0.000 2.446 514 c HA -0.061 4.519 4.570 0.017 0.000 0.279 514 c C 2.633 176.734 174.090 0.018 0.000 1.366 514 c CA 1.062 57.416 56.329 0.041 0.000 1.763 514 c CB -1.607 40.937 42.510 0.056 0.000 1.929 514 c HN 0.631 nan 8.230 nan 0.000 0.509 515 T N -1.629 112.929 114.554 0.006 0.000 3.129 515 T HA 0.173 4.534 4.350 0.017 0.000 0.251 515 T C 0.522 175.228 174.700 0.009 0.000 1.117 515 T CA 0.238 62.339 62.100 0.002 0.000 1.034 515 T CB -0.241 68.623 68.868 -0.007 0.000 0.968 515 T HN 0.238 nan 8.240 nan 0.000 0.526 516 L N 3.511 124.747 121.223 0.022 0.000 2.461 516 L HA 0.280 4.630 4.340 0.017 0.000 0.272 516 L C 1.110 177.993 176.870 0.022 0.000 1.197 516 L CA 0.055 54.914 54.840 0.030 0.000 0.836 516 L CB 0.592 42.685 42.059 0.057 0.000 1.105 516 L HN 0.511 nan 8.230 nan 0.000 0.477 517 S N 0.932 116.643 115.700 0.019 0.000 2.585 517 S HA 0.030 4.510 4.470 0.017 0.000 0.273 517 S C 1.008 175.611 174.600 0.004 0.000 1.339 517 S CA -0.316 57.889 58.200 0.009 0.000 1.028 517 S CB 1.431 64.637 63.200 0.009 0.000 0.906 517 S HN 0.653 nan 8.310 nan 0.000 0.528 518 E N 2.727 122.919 120.200 -0.014 0.000 2.132 518 E HA -0.321 4.039 4.350 0.017 0.000 0.218 518 E C 2.096 178.673 176.600 -0.038 0.000 1.058 518 E CA 3.126 59.502 56.400 -0.040 0.000 0.882 518 E CB -0.983 28.689 29.700 -0.047 0.000 0.774 518 E HN 0.859 nan 8.360 nan 0.000 0.467 519 K N -0.145 120.249 120.400 -0.009 0.000 1.984 519 K HA -0.029 4.302 4.320 0.017 0.000 0.209 519 K C 2.511 179.136 176.600 0.042 0.000 1.046 519 K CA 2.441 58.739 56.287 0.017 0.000 0.934 519 K CB -1.835 30.681 32.500 0.027 0.000 0.717 519 K HN 0.533 nan 8.250 nan 0.000 0.438 520 E N 1.186 121.410 120.200 0.040 0.000 2.086 520 E HA -0.297 4.063 4.350 0.017 0.000 0.200 520 E C 2.161 178.810 176.600 0.081 0.000 1.012 520 E CA 2.068 58.502 56.400 0.056 0.000 0.812 520 E CB -0.678 29.048 29.700 0.044 0.000 0.743 520 E HN 0.648 nan 8.360 nan 0.000 0.453 521 R N -0.087 120.458 120.500 0.076 0.000 2.117 521 R HA -0.225 4.125 4.340 0.017 0.000 0.243 521 R C 2.689 179.078 176.300 0.148 0.000 1.143 521 R CA 2.052 58.220 56.100 0.112 0.000 0.968 521 R CB -0.245 30.100 30.300 0.074 0.000 0.863 521 R HN 0.642 nan 8.270 nan 0.000 0.444 522 Q N -0.072 119.796 119.800 0.113 0.000 2.079 522 Q HA -0.115 4.235 4.340 0.017 0.000 0.200 522 Q C 2.177 178.316 176.000 0.232 0.000 0.974 522 Q CA 1.317 57.246 55.803 0.211 0.000 0.840 522 Q CB 0.003 28.847 28.738 0.176 0.000 0.898 522 Q HN 0.391 nan 8.270 nan 0.000 0.430 523 I N 0.951 121.617 120.570 0.159 0.000 2.286 523 I HA -0.259 3.921 4.170 0.017 0.000 0.248 523 I C 2.255 178.450 176.117 0.131 0.000 1.115 523 I CA 1.333 62.709 61.300 0.127 0.000 1.392 523 I CB -0.662 37.392 38.000 0.091 0.000 1.065 523 I HN 0.192 nan 8.210 nan 0.000 0.418 524 K N 1.750 122.245 120.400 0.159 0.000 1.973 524 K HA -0.151 4.180 4.320 0.017 0.000 0.210 524 K C 2.145 178.887 176.600 0.237 0.000 1.045 524 K CA 1.408 57.812 56.287 0.196 0.000 0.937 524 K CB -0.035 32.609 32.500 0.241 0.000 0.721 524 K HN 0.065 nan 8.250 nan 0.000 0.438 525 K N 0.293 120.851 120.400 0.264 0.000 2.089 525 K HA -0.258 4.073 4.320 0.017 0.000 0.210 525 K C 2.380 179.037 176.600 0.095 0.000 1.048 525 K CA 2.157 58.558 56.287 0.189 0.000 0.926 525 K CB -0.140 32.532 32.500 0.287 0.000 0.714 525 K HN 0.306 nan 8.250 nan 0.000 0.448 526 Q N -0.334 119.542 119.800 0.126 0.000 2.167 526 Q HA -0.091 4.259 4.340 0.017 0.000 0.202 526 Q C 2.018 178.048 176.000 0.050 0.000 0.970 526 Q CA 1.565 57.404 55.803 0.061 0.000 0.855 526 Q CB 0.083 28.862 28.738 0.068 0.000 0.911 526 Q HN 0.313 nan 8.270 nan 0.000 0.438 527 T N 0.624 115.219 114.554 0.068 0.000 2.746 527 T HA -0.141 4.219 4.350 0.017 0.000 0.267 527 T C 1.882 176.609 174.700 0.046 0.000 1.039 527 T CA 1.167 63.294 62.100 0.044 0.000 1.142 527 T CB -0.257 68.630 68.868 0.032 0.000 0.866 527 T HN 0.377 nan 8.240 nan 0.000 0.444 528 A N 1.293 124.166 122.820 0.088 0.000 1.972 528 A HA -0.001 4.330 4.320 0.017 0.000 0.219 528 A C 2.197 179.893 177.584 0.186 0.000 1.169 528 A CA 1.080 53.215 52.037 0.164 0.000 0.635 528 A CB -0.732 18.450 19.000 0.303 0.000 0.810 528 A HN 0.398 nan 8.150 nan 0.000 0.446 529 L N -0.097 121.168 121.223 0.070 0.000 2.131 529 L HA -0.081 4.269 4.340 0.017 0.000 0.210 529 L C 2.235 179.147 176.870 0.069 0.000 1.092 529 L CA 1.725 56.589 54.840 0.039 0.000 0.759 529 L CB -0.337 41.709 42.059 -0.021 0.000 0.903 529 L HN 0.170 nan 8.230 nan 0.000 0.435 530 V N -0.936 119.019 119.914 0.068 0.000 2.535 530 V HA -0.092 4.038 4.120 0.017 0.000 0.246 530 V C 2.457 178.618 176.094 0.112 0.000 1.045 530 V CA 1.178 63.517 62.300 0.064 0.000 1.058 530 V CB -0.594 31.251 31.823 0.037 0.000 0.689 530 V HN 0.367 nan 8.190 nan 0.000 0.461 531 E N 0.166 120.445 120.200 0.132 0.000 2.150 531 E HA -0.152 4.209 4.350 0.017 0.000 0.193 531 E C 2.097 178.952 176.600 0.424 0.000 0.985 531 E CA 0.809 57.311 56.400 0.169 0.000 0.814 531 E CB -0.226 29.427 29.700 -0.078 0.000 0.752 531 E HN 0.407 nan 8.360 nan 0.000 0.466 532 L N 0.620 122.112 121.223 0.449 0.000 2.056 532 L HA -0.114 4.236 4.340 0.017 0.000 0.207 532 L C 2.232 179.227 176.870 0.209 0.000 1.078 532 L CA 1.219 56.238 54.840 0.297 0.000 0.749 532 L CB -0.444 41.679 42.059 0.107 0.000 0.901 532 L HN -0.113 nan 8.230 nan 0.000 0.433 533 V N -0.554 119.452 119.914 0.154 0.000 2.453 533 V HA -0.224 3.906 4.120 0.017 0.000 0.247 533 V C 2.518 178.712 176.094 0.168 0.000 1.048 533 V CA 1.478 63.847 62.300 0.116 0.000 1.049 533 V CB -0.647 31.211 31.823 0.057 0.000 0.672 533 V HN 0.418 nan 8.190 nan 0.000 0.457 534 K N -0.253 120.270 120.400 0.205 0.000 2.063 534 K HA -0.247 4.084 4.320 0.017 0.000 0.208 534 K C 2.198 178.998 176.600 0.333 0.000 1.048 534 K CA 2.046 58.508 56.287 0.292 0.000 0.928 534 K CB -0.296 32.356 32.500 0.253 0.000 0.713 534 K HN 0.569 nan 8.250 nan 0.000 0.442 535 H N 0.257 119.462 119.070 0.224 0.000 2.482 535 H HA 0.039 4.606 4.556 0.017 0.000 0.286 535 H C -0.006 175.409 175.328 0.146 0.000 1.017 535 H CA 0.915 57.085 56.048 0.205 0.000 1.322 535 H CB 0.587 30.529 29.762 0.300 0.000 1.426 535 H HN -0.246 nan 8.280 nan 0.000 0.546 536 K N 1.341 121.792 120.400 0.085 0.000 2.762 536 K HA 0.189 4.519 4.320 0.017 0.000 0.180 536 K C -2.261 174.366 176.600 0.046 0.000 1.067 536 K CA -0.807 55.483 56.287 0.005 0.000 0.973 536 K CB 1.023 33.545 32.500 0.036 0.000 1.290 536 K HN 0.374 nan 8.250 nan 0.000 0.604 537 P HA -0.183 nan 4.420 nan 0.000 0.216 537 P C 0.506 177.835 177.300 0.048 0.000 1.150 537 P CA 1.244 64.401 63.100 0.094 0.000 0.837 537 P CB 0.194 31.999 31.700 0.175 0.000 0.786 538 K N -0.075 120.341 120.400 0.026 0.000 2.569 538 K HA 0.223 4.553 4.320 0.017 0.000 0.193 538 K C 0.738 177.340 176.600 0.003 0.000 1.026 538 K CA -0.243 56.051 56.287 0.012 0.000 1.093 538 K CB -0.274 32.227 32.500 0.002 0.000 0.849 538 K HN 0.060 nan 8.250 nan 0.000 0.509 539 A N 2.365 125.189 122.820 0.006 0.000 2.505 539 A HA 0.005 4.335 4.320 0.017 0.000 0.271 539 A C 0.665 178.247 177.584 -0.005 0.000 1.112 539 A CA -0.003 52.035 52.037 0.000 0.000 0.781 539 A CB -0.407 18.596 19.000 0.005 0.000 1.059 539 A HN 0.372 nan 8.150 nan 0.000 0.508 540 T N 1.410 115.960 114.554 -0.007 0.000 2.906 540 T HA 0.144 4.505 4.350 0.017 0.000 0.320 540 T C 1.462 176.154 174.700 -0.013 0.000 1.088 540 T CA 0.305 62.399 62.100 -0.010 0.000 1.120 540 T CB 0.535 69.397 68.868 -0.009 0.000 1.000 540 T HN 1.032 nan 8.240 nan 0.000 0.550 541 K N 2.133 122.524 120.400 -0.015 0.000 2.020 541 K HA -0.154 4.176 4.320 0.017 0.000 0.212 541 K C 1.996 178.587 176.600 -0.015 0.000 1.050 541 K CA 1.750 58.026 56.287 -0.019 0.000 0.929 541 K CB -1.376 31.112 32.500 -0.021 0.000 0.714 541 K HN 0.853 nan 8.250 nan 0.000 0.443 542 E N 1.127 121.320 120.200 -0.012 0.000 2.106 542 E HA -0.134 4.226 4.350 0.017 0.000 0.192 542 E C 2.422 179.017 176.600 -0.009 0.000 0.984 542 E CA 1.550 57.944 56.400 -0.009 0.000 0.806 542 E CB -0.469 29.226 29.700 -0.007 0.000 0.750 542 E HN 0.712 nan 8.360 nan 0.000 0.458 543 Q N 0.355 120.149 119.800 -0.010 0.000 2.061 543 Q HA -0.097 4.253 4.340 0.017 0.000 0.204 543 Q C 2.443 178.436 176.000 -0.013 0.000 0.984 543 Q CA 1.012 56.808 55.803 -0.012 0.000 0.846 543 Q CB -0.211 28.520 28.738 -0.013 0.000 0.902 543 Q HN 0.256 nan 8.270 nan 0.000 0.421 544 L N 0.318 121.533 121.223 -0.013 0.000 2.141 544 L HA -0.188 4.163 4.340 0.017 0.000 0.209 544 L C 2.564 179.428 176.870 -0.011 0.000 1.094 544 L CA 0.897 55.728 54.840 -0.015 0.000 0.763 544 L CB -0.096 41.953 42.059 -0.018 0.000 0.908 544 L HN 0.003 nan 8.230 nan 0.000 0.437 545 K N -0.507 119.888 120.400 -0.008 0.000 2.057 545 K HA -0.075 4.256 4.320 0.017 0.000 0.207 545 K C 2.124 178.730 176.600 0.009 0.000 1.049 545 K CA 1.111 57.397 56.287 -0.001 0.000 0.931 545 K CB -0.795 31.704 32.500 -0.002 0.000 0.714 545 K HN 0.536 nan 8.250 nan 0.000 0.440 546 A N 0.205 123.028 122.820 0.004 0.000 1.968 546 A HA -0.022 4.308 4.320 0.017 0.000 0.217 546 A C 2.384 179.976 177.584 0.014 0.000 1.169 546 A CA 1.363 53.405 52.037 0.008 0.000 0.638 546 A CB -0.444 18.556 19.000 -0.000 0.000 0.812 546 A HN 0.225 nan 8.150 nan 0.000 0.446 547 V N -0.218 119.701 119.914 0.007 0.000 2.453 547 V HA -0.232 3.898 4.120 0.017 0.000 0.247 547 V C 2.546 178.669 176.094 0.049 0.000 1.048 547 V CA 1.985 64.290 62.300 0.009 0.000 1.049 547 V CB -0.549 31.259 31.823 -0.024 0.000 0.672 547 V HN 0.582 nan 8.190 nan 0.000 0.457 548 M N -0.403 119.223 119.600 0.043 0.000 2.213 548 M HA -0.176 4.314 4.480 0.017 0.000 0.263 548 M C 1.664 178.048 176.300 0.141 0.000 1.062 548 M CA 1.715 57.065 55.300 0.084 0.000 1.105 548 M CB -0.450 32.175 32.600 0.042 0.000 1.385 548 M HN 0.290 nan 8.290 nan 0.000 0.417 549 D N 0.194 120.646 120.400 0.088 0.000 2.234 549 D HA -0.087 4.563 4.640 0.017 0.000 0.205 549 D C 1.409 177.752 176.300 0.070 0.000 0.962 549 D CA 0.924 54.969 54.000 0.075 0.000 0.855 549 D CB -0.168 40.657 40.800 0.042 0.000 0.951 549 D HN 0.239 nan 8.370 nan 0.000 0.500 550 D N -0.358 120.084 120.400 0.071 0.000 2.084 550 D HA -0.127 4.524 4.640 0.017 0.000 0.196 550 D C 1.612 177.975 176.300 0.105 0.000 0.985 550 D CA 0.549 54.585 54.000 0.060 0.000 0.826 550 D CB -0.344 40.474 40.800 0.030 0.000 0.978 550 D HN 0.174 nan 8.370 nan 0.000 0.456 551 F N 1.235 121.184 119.950 -0.001 0.000 2.171 551 F HA -0.132 4.405 4.527 0.018 0.000 0.300 551 F C 2.078 177.926 175.800 0.081 0.000 1.090 551 F CA 1.413 59.437 58.000 0.039 0.000 1.293 551 F CB -0.120 38.859 39.000 -0.035 0.000 1.013 551 F HN -0.057 nan 8.300 nan 0.000 0.486 552 A N 0.490 123.392 122.820 0.137 0.000 1.902 552 A HA -0.077 4.253 4.320 0.017 0.000 0.217 552 A C 2.394 179.917 177.584 -0.101 0.000 1.181 552 A CA 1.816 53.867 52.037 0.023 0.000 0.623 552 A CB -1.504 17.558 19.000 0.102 0.000 0.818 552 A HN 0.516 nan 8.150 nan 0.000 0.443 553 A N -1.185 121.599 122.820 -0.059 0.000 1.897 553 A HA 0.071 4.402 4.320 0.017 0.000 0.215 553 A C 1.996 179.492 177.584 -0.146 0.000 1.181 553 A CA 1.340 53.328 52.037 -0.083 0.000 0.620 553 A CB -0.737 18.242 19.000 -0.034 0.000 0.821 553 A HN 0.796 nan 8.150 nan 0.000 0.443 554 F N 1.645 121.418 119.950 -0.295 0.000 2.154 554 F HA -0.254 4.284 4.527 0.017 0.000 0.301 554 F C 1.972 177.449 175.800 -0.538 0.000 1.087 554 F CA 2.176 59.946 58.000 -0.384 0.000 1.274 554 F CB -0.396 38.381 39.000 -0.372 0.000 1.009 554 F HN 0.125 nan 8.300 nan 0.000 0.485 555 V N -1.249 118.153 119.914 -0.854 0.000 2.251 555 V HA -0.141 3.989 4.120 0.017 0.000 0.237 555 V C 2.358 178.155 176.094 -0.496 0.000 1.040 555 V CA 1.669 63.471 62.300 -0.831 0.000 1.005 555 V CB -1.420 30.032 31.823 -0.618 0.000 0.645 555 V HN 0.321 nan 8.190 nan 0.000 0.458 556 E N 2.010 122.023 120.200 -0.312 0.000 2.070 556 E HA -0.235 4.125 4.350 0.017 0.000 0.197 556 E C 1.786 178.272 176.600 -0.189 0.000 1.004 556 E CA 2.337 58.623 56.400 -0.190 0.000 0.805 556 E CB -0.236 29.389 29.700 -0.126 0.000 0.744 556 E HN 0.720 nan 8.360 nan 0.000 0.451 557 K N 0.028 120.301 120.400 -0.211 0.000 3.277 557 K HA 0.168 4.499 4.320 0.017 0.000 0.280 557 K C 0.744 177.201 176.600 -0.239 0.000 1.182 557 K CA 0.549 56.730 56.287 -0.177 0.000 1.219 557 K CB -0.996 31.426 32.500 -0.130 0.000 1.373 557 K HN 0.318 nan 8.250 nan 0.000 0.392 558 c N -2.694 115.737 118.600 -0.282 0.000 5.630 558 c HA 0.038 4.618 4.570 0.017 0.000 0.383 558 c C 2.042 175.985 174.090 -0.244 0.000 0.951 558 c CA 0.722 56.814 56.329 -0.395 0.000 2.381 558 c CB -0.242 41.766 42.510 -0.836 0.000 2.471 558 c HN 0.715 nan 8.230 nan 0.000 0.397 559 c N 0.756 119.254 118.600 -0.169 0.000 2.533 559 c HA 0.128 4.708 4.570 0.017 0.000 0.272 559 c C 2.054 176.130 174.090 -0.023 0.000 1.371 559 c CA 0.845 57.175 56.329 0.000 0.000 1.758 559 c CB -1.102 41.419 42.510 0.017 0.000 1.972 559 c HN 0.626 nan 8.230 nan 0.000 0.522 560 K N 0.997 121.359 120.400 -0.064 0.000 2.446 560 K HA 0.362 4.692 4.320 0.017 0.000 0.203 560 K C 0.345 176.918 176.600 -0.045 0.000 1.027 560 K CA -0.143 56.115 56.287 -0.048 0.000 1.166 560 K CB 0.048 32.516 32.500 -0.055 0.000 0.869 560 K HN 0.445 nan 8.250 nan 0.000 0.504 561 A N -0.214 122.578 122.820 -0.047 0.000 2.306 561 A HA 0.395 4.725 4.320 0.017 0.000 0.330 561 A C 0.686 178.262 177.584 -0.013 0.000 1.146 561 A CA 0.134 52.147 52.037 -0.039 0.000 0.827 561 A CB 0.790 19.752 19.000 -0.063 0.000 1.178 561 A HN 0.368 nan 8.150 nan 0.000 0.490 562 D N 0.101 120.496 120.400 -0.009 0.000 2.263 562 D HA 0.085 4.736 4.640 0.017 0.000 0.208 562 D C 0.164 176.472 176.300 0.013 0.000 0.971 562 D CA 1.767 55.767 54.000 0.001 0.000 0.867 562 D CB -0.103 40.697 40.800 -0.001 0.000 0.929 562 D HN 0.639 nan 8.370 nan 0.000 0.492 563 D N -2.341 118.070 120.400 0.018 0.000 2.671 563 D HA 0.640 5.290 4.640 0.017 0.000 0.232 563 D C 0.168 176.510 176.300 0.070 0.000 1.114 563 D CA 0.873 54.897 54.000 0.040 0.000 0.858 563 D CB 1.807 42.631 40.800 0.040 0.000 1.544 563 D HN 0.560 nan 8.370 nan 0.000 0.471 564 K N 1.226 121.693 120.400 0.111 0.000 9.026 564 K HA 0.008 4.339 4.320 0.017 0.000 1.043 564 K C 0.574 177.278 176.600 0.175 0.000 0.881 564 K CA 0.285 56.642 56.287 0.116 0.000 0.892 564 K CB -1.105 31.455 32.500 0.101 0.000 1.710 564 K HN 0.440 nan 8.250 nan 0.000 0.797 565 E N 0.147 120.435 120.200 0.147 0.000 2.046 565 E HA -0.092 4.269 4.350 0.017 0.000 0.190 565 E C 2.267 179.049 176.600 0.303 0.000 0.982 565 E CA 3.125 59.649 56.400 0.206 0.000 0.800 565 E CB -0.015 29.773 29.700 0.146 0.000 0.756 565 E HN 0.879 nan 8.360 nan 0.000 0.449 566 T N -0.922 113.746 114.554 0.190 0.000 2.708 566 T HA -0.228 4.132 4.350 0.017 0.000 0.266 566 T C 2.346 177.138 174.700 0.154 0.000 1.037 566 T CA 1.671 63.863 62.100 0.153 0.000 1.146 566 T CB -1.305 67.621 68.868 0.098 0.000 0.865 566 T HN 0.479 nan 8.240 nan 0.000 0.435 567 c N 0.273 118.934 118.600 0.102 0.000 2.396 567 c HA -0.100 4.480 4.570 0.017 0.000 0.279 567 c C 2.289 176.403 174.090 0.038 0.000 1.229 567 c CA 0.529 56.869 56.329 0.018 0.000 1.801 567 c CB -2.447 39.997 42.510 -0.111 0.000 2.050 567 c HN 0.472 nan 8.230 nan 0.000 0.491 568 F N 1.954 121.952 119.950 0.079 0.000 2.163 568 F HA 0.128 4.665 4.527 0.017 0.000 0.297 568 F C 2.810 178.759 175.800 0.249 0.000 1.094 568 F CA 1.669 59.761 58.000 0.155 0.000 1.290 568 F CB -0.598 38.446 39.000 0.074 0.000 1.017 568 F HN 0.261 nan 8.300 nan 0.000 0.483 569 A N 0.202 123.221 122.820 0.333 0.000 1.872 569 A HA -0.130 4.200 4.320 0.017 0.000 0.214 569 A C 2.083 179.774 177.584 0.178 0.000 1.187 569 A CA 1.833 54.005 52.037 0.224 0.000 0.614 569 A CB -0.955 18.151 19.000 0.177 0.000 0.826 569 A HN 0.340 nan 8.150 nan 0.000 0.442 570 E N -0.397 119.895 120.200 0.154 0.000 2.190 570 E HA -0.022 4.338 4.350 0.017 0.000 0.191 570 E C 1.430 178.091 176.600 0.102 0.000 0.978 570 E CA 0.919 57.383 56.400 0.107 0.000 0.839 570 E CB -0.586 29.162 29.700 0.080 0.000 0.787 570 E HN 0.721 nan 8.360 nan 0.000 0.473 571 E N 0.536 120.822 120.200 0.143 0.000 2.318 571 E HA 0.129 4.489 4.350 0.017 0.000 0.193 571 E C 2.282 178.948 176.600 0.110 0.000 0.998 571 E CA 0.816 57.304 56.400 0.147 0.000 0.859 571 E CB -0.133 29.679 29.700 0.188 0.000 0.812 571 E HN 0.578 nan 8.360 nan 0.000 0.492 572 G N 1.883 110.800 108.800 0.196 0.000 2.421 572 G HA2 -0.301 3.669 3.960 0.017 0.000 0.217 572 G HA3 -0.301 3.669 3.960 0.017 0.000 0.217 572 G C 1.902 176.789 174.900 -0.021 0.000 1.143 572 G CA 1.426 46.473 45.100 -0.089 0.000 0.784 572 G HN 0.395 nan 8.290 nan 0.000 0.541 573 K N 1.726 122.161 120.400 0.058 0.000 2.032 573 K HA -0.112 4.219 4.320 0.017 0.000 0.209 573 K C 2.277 178.882 176.600 0.008 0.000 1.048 573 K CA 2.091 58.408 56.287 0.049 0.000 0.927 573 K CB -0.801 31.736 32.500 0.061 0.000 0.712 573 K HN 0.639 nan 8.250 nan 0.000 0.441 574 K N -0.064 120.333 120.400 -0.004 0.000 2.439 574 K HA 0.039 4.369 4.320 0.017 0.000 0.197 574 K C 2.049 178.612 176.600 -0.062 0.000 1.041 574 K CA 1.119 57.393 56.287 -0.022 0.000 0.970 574 K CB -0.091 32.407 32.500 -0.004 0.000 0.773 574 K HN 0.237 nan 8.250 nan 0.000 0.479 575 L N 1.094 122.242 121.223 -0.126 0.000 2.084 575 L HA -0.054 4.296 4.340 0.017 0.000 0.202 575 L C 2.159 178.964 176.870 -0.109 0.000 1.074 575 L CA 0.873 55.610 54.840 -0.171 0.000 0.757 575 L CB -0.161 41.665 42.059 -0.389 0.000 0.918 575 L HN -0.047 nan 8.230 nan 0.000 0.444 576 V N 0.317 120.191 119.914 -0.067 0.000 2.282 576 V HA -0.378 3.753 4.120 0.017 0.000 0.249 576 V C 2.762 178.815 176.094 -0.067 0.000 1.057 576 V CA 1.917 64.213 62.300 -0.007 0.000 1.032 576 V CB -1.307 30.594 31.823 0.130 0.000 0.645 576 V HN 0.610 nan 8.190 nan 0.000 0.447 577 A N -0.265 122.519 122.820 -0.059 0.000 1.858 577 A HA -0.131 4.199 4.320 0.017 0.000 0.216 577 A C 2.438 179.974 177.584 -0.079 0.000 1.190 577 A CA 2.281 54.272 52.037 -0.077 0.000 0.617 577 A CB -0.924 18.047 19.000 -0.049 0.000 0.827 577 A HN 0.599 nan 8.150 nan 0.000 0.443 578 A N -0.574 122.207 122.820 -0.065 0.000 1.877 578 A HA -0.082 4.248 4.320 0.017 0.000 0.216 578 A C 2.478 180.023 177.584 -0.065 0.000 1.186 578 A CA 2.221 54.224 52.037 -0.057 0.000 0.620 578 A CB -0.951 18.019 19.000 -0.049 0.000 0.822 578 A HN 0.470 nan 8.150 nan 0.000 0.443 579 S N -0.376 115.277 115.700 -0.079 0.000 2.343 579 S HA -0.219 4.261 4.470 0.017 0.000 0.219 579 S C 2.082 176.631 174.600 -0.086 0.000 1.033 579 S CA 1.429 59.579 58.200 -0.084 0.000 1.014 579 S CB -0.514 62.618 63.200 -0.113 0.000 0.915 579 S HN 0.651 nan 8.310 nan 0.000 0.435 580 Q N 0.625 120.354 119.800 -0.118 0.000 2.182 580 Q HA -0.267 4.083 4.340 0.017 0.000 0.213 580 Q C 2.401 178.349 176.000 -0.086 0.000 1.000 580 Q CA 1.697 57.423 55.803 -0.129 0.000 0.889 580 Q CB -0.441 28.149 28.738 -0.246 0.000 0.932 580 Q HN 0.627 nan 8.270 nan 0.000 0.415 581 A N 0.437 123.209 122.820 -0.079 0.000 1.897 581 A HA -0.014 4.317 4.320 0.017 0.000 0.215 581 A C 2.179 179.737 177.584 -0.044 0.000 1.181 581 A CA 1.502 53.504 52.037 -0.058 0.000 0.620 581 A CB -0.511 18.457 19.000 -0.052 0.000 0.821 581 A HN 0.409 nan 8.150 nan 0.000 0.443 582 A N -0.825 121.970 122.820 -0.042 0.000 2.072 582 A HA 0.289 4.619 4.320 0.017 0.000 0.216 582 A C 1.817 179.384 177.584 -0.029 0.000 1.156 582 A CA 0.761 52.779 52.037 -0.032 0.000 0.701 582 A CB -0.297 18.684 19.000 -0.030 0.000 0.816 582 A HN 0.418 nan 8.150 nan 0.000 0.458 583 L N -0.393 120.812 121.223 -0.031 0.000 2.592 583 L HA 0.166 4.516 4.340 0.017 0.000 0.227 583 L C 1.596 178.453 176.870 -0.022 0.000 1.127 583 L CA -0.077 54.750 54.840 -0.021 0.000 0.884 583 L CB -0.553 41.498 42.059 -0.013 0.000 1.065 583 L HN 0.409 nan 8.230 nan 0.000 0.457 584 G N 0.000 108.783 108.800 -0.029 0.000 5.446 584 G HA2 0.000 3.970 3.960 0.017 0.000 0.244 584 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 584 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 584 G HN 0.000 nan 8.290 nan 0.000 0.925