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 1gni_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 0.000 175.316 175.328 -0.020 0.000 0.993 3 H CA 0.000 56.039 56.048 -0.014 0.000 1.023 3 H CB 0.000 29.744 29.762 -0.029 0.000 1.292 4 K N 1.507 122.095 120.400 0.314 0.000 2.102 4 K HA -0.232 4.097 4.320 0.015 0.000 0.126 4 K C 0.185 176.807 176.600 0.036 0.000 1.412 4 K CA 1.144 57.492 56.287 0.101 0.000 0.569 4 K CB -2.015 30.469 32.500 -0.027 0.000 0.531 4 K HN 1.173 nan 8.250 nan 0.000 0.961 5 S N 0.140 115.839 115.700 -0.002 0.000 2.605 5 S HA 0.416 4.895 4.470 0.015 0.000 0.308 5 S C 0.891 175.518 174.600 0.045 0.000 1.113 5 S CA 0.022 58.235 58.200 0.022 0.000 1.049 5 S CB 1.662 64.859 63.200 -0.004 0.000 1.001 5 S HN 0.573 nan 8.310 nan 0.000 0.480 6 E N 2.296 122.544 120.200 0.081 0.000 2.038 6 E HA -0.161 4.198 4.350 0.015 0.000 0.195 6 E C 1.999 178.691 176.600 0.153 0.000 1.000 6 E CA 1.934 58.410 56.400 0.127 0.000 0.803 6 E CB -0.221 29.561 29.700 0.136 0.000 0.750 6 E HN 0.725 nan 8.360 nan 0.000 0.448 7 V N 0.643 120.644 119.914 0.145 0.000 2.282 7 V HA -0.295 3.834 4.120 0.015 0.000 0.249 7 V C 2.403 178.510 176.094 0.023 0.000 1.057 7 V CA 1.920 64.306 62.300 0.145 0.000 1.032 7 V CB -1.352 30.559 31.823 0.147 0.000 0.645 7 V HN 0.274 nan 8.190 nan 0.000 0.447 8 A N -0.413 122.385 122.820 -0.037 0.000 1.908 8 A HA -0.299 4.030 4.320 0.015 0.000 0.218 8 A C 2.323 179.939 177.584 0.053 0.000 1.181 8 A CA 2.180 54.176 52.037 -0.069 0.000 0.627 8 A CB -1.111 17.840 19.000 -0.081 0.000 0.818 8 A HN 0.796 nan 8.150 nan 0.000 0.445 9 H N -0.692 118.367 119.070 -0.018 0.000 2.293 9 H HA -0.106 4.459 4.556 0.015 0.000 0.300 9 H C 2.254 177.595 175.328 0.023 0.000 1.082 9 H CA 1.480 57.523 56.048 -0.007 0.000 1.308 9 H CB 0.043 29.788 29.762 -0.028 0.000 1.375 9 H HN 0.271 nan 8.280 nan 0.000 0.495 10 R N 0.055 120.549 120.500 -0.010 0.000 2.096 10 R HA -0.147 4.202 4.340 0.015 0.000 0.235 10 R C 2.321 178.591 176.300 -0.049 0.000 1.127 10 R CA 0.871 56.955 56.100 -0.028 0.000 0.968 10 R CB -1.215 29.179 30.300 0.157 0.000 0.861 10 R HN 0.353 nan 8.270 nan 0.000 0.440 11 F N 2.097 121.869 119.950 -0.296 0.000 2.146 11 F HA -0.146 4.391 4.527 0.015 0.000 0.298 11 F C 2.090 177.735 175.800 -0.258 0.000 1.096 11 F CA 1.539 59.237 58.000 -0.503 0.000 1.275 11 F CB 0.074 38.644 39.000 -0.716 0.000 1.008 11 F HN -0.103 nan 8.300 nan 0.000 0.480 12 K N -0.134 120.282 120.400 0.026 0.000 2.057 12 K HA -0.145 4.184 4.320 0.015 0.000 0.206 12 K C 1.795 178.335 176.600 -0.100 0.000 1.050 12 K CA 1.479 57.763 56.287 -0.005 0.000 0.935 12 K CB -0.331 32.189 32.500 0.034 0.000 0.715 12 K HN 0.253 nan 8.250 nan 0.000 0.439 13 D N 1.015 121.317 120.400 -0.164 0.000 2.077 13 D HA -0.145 4.504 4.640 0.015 0.000 0.193 13 D C 1.944 178.180 176.300 -0.106 0.000 0.989 13 D CA 1.110 55.020 54.000 -0.150 0.000 0.831 13 D CB -0.139 40.529 40.800 -0.219 0.000 0.979 13 D HN -0.030 nan 8.370 nan 0.000 0.449 14 L N 0.089 121.246 121.223 -0.109 0.000 2.046 14 L HA 0.052 4.401 4.340 0.015 0.000 0.208 14 L C 1.446 178.238 176.870 -0.131 0.000 1.077 14 L CA 1.480 56.273 54.840 -0.077 0.000 0.747 14 L CB -1.406 40.649 42.059 -0.006 0.000 0.896 14 L HN 0.247 nan 8.230 nan 0.000 0.432 15 G N -1.299 107.334 108.800 -0.277 0.000 2.675 15 G HA2 -0.195 3.774 3.960 0.015 0.000 0.686 15 G HA3 -0.195 3.774 3.960 0.015 0.000 0.686 15 G C 0.479 175.089 174.900 -0.482 0.000 1.215 15 G CA 0.062 44.983 45.100 -0.299 0.000 0.777 15 G HN 0.210 nan 8.290 nan 0.000 0.638 16 E N -0.105 119.794 120.200 -0.503 0.000 2.058 16 E HA -0.181 4.178 4.350 0.015 0.000 0.194 16 E C 2.165 178.706 176.600 -0.098 0.000 0.997 16 E CA 1.788 57.932 56.400 -0.426 0.000 0.801 16 E CB -0.039 29.629 29.700 -0.053 0.000 0.746 16 E HN 0.531 nan 8.360 nan 0.000 0.450 17 E N 0.638 120.811 120.200 -0.044 0.000 2.058 17 E HA -0.196 4.163 4.350 0.015 0.000 0.194 17 E C 1.882 178.499 176.600 0.028 0.000 0.997 17 E CA 0.992 57.403 56.400 0.017 0.000 0.801 17 E CB -0.411 29.303 29.700 0.024 0.000 0.746 17 E HN 0.345 nan 8.360 nan 0.000 0.450 18 N N 0.222 118.926 118.700 0.007 0.000 2.216 18 N HA -0.116 4.633 4.740 0.015 0.000 0.183 18 N C 1.761 177.293 175.510 0.037 0.000 1.017 18 N CA 0.480 53.543 53.050 0.022 0.000 0.861 18 N CB -0.523 37.977 38.487 0.021 0.000 0.986 18 N HN 0.106 nan 8.380 nan 0.000 0.428 19 F N 2.429 122.293 119.950 -0.144 0.000 2.095 19 F HA -0.159 4.377 4.527 0.015 0.000 0.298 19 F C 2.058 177.857 175.800 -0.000 0.000 1.104 19 F CA 1.552 59.490 58.000 -0.104 0.000 1.232 19 F CB 0.001 38.859 39.000 -0.236 0.000 0.987 19 F HN -0.071 nan 8.300 nan 0.000 0.475 20 K N -0.164 120.292 120.400 0.092 0.000 2.097 20 K HA -0.049 4.280 4.320 0.015 0.000 0.205 20 K C 2.279 178.872 176.600 -0.013 0.000 1.050 20 K CA 1.120 57.432 56.287 0.041 0.000 0.938 20 K CB -0.500 32.072 32.500 0.120 0.000 0.718 20 K HN 0.316 nan 8.250 nan 0.000 0.442 21 A N 1.181 124.002 122.820 0.001 0.000 1.968 21 A HA -0.063 4.266 4.320 0.015 0.000 0.217 21 A C 2.069 179.624 177.584 -0.048 0.000 1.169 21 A CA 1.062 53.100 52.037 0.001 0.000 0.638 21 A CB -0.442 18.569 19.000 0.019 0.000 0.812 21 A HN 0.131 nan 8.150 nan 0.000 0.446 22 L N -0.731 120.430 121.223 -0.102 0.000 2.109 22 L HA -0.094 4.255 4.340 0.015 0.000 0.207 22 L C 2.433 179.204 176.870 -0.166 0.000 1.086 22 L CA 0.656 55.402 54.840 -0.156 0.000 0.760 22 L CB -0.347 41.602 42.059 -0.183 0.000 0.910 22 L HN 0.219 nan 8.230 nan 0.000 0.437 23 V N -0.028 119.759 119.914 -0.212 0.000 2.407 23 V HA -0.275 3.854 4.120 0.015 0.000 0.248 23 V C 2.358 178.537 176.094 0.141 0.000 1.055 23 V CA 1.481 63.729 62.300 -0.087 0.000 1.049 23 V CB -0.366 31.341 31.823 -0.193 0.000 0.662 23 V HN 0.324 nan 8.190 nan 0.000 0.455 24 L N 0.249 121.504 121.223 0.054 0.000 1.994 24 L HA -0.130 4.219 4.340 0.015 0.000 0.208 24 L C 2.200 179.112 176.870 0.071 0.000 1.071 24 L CA 1.959 56.849 54.840 0.083 0.000 0.745 24 L CB -0.562 41.537 42.059 0.066 0.000 0.892 24 L HN 0.222 nan 8.230 nan 0.000 0.431 25 I N -0.165 120.411 120.570 0.011 0.000 2.208 25 I HA -0.327 3.852 4.170 0.015 0.000 0.245 25 I C 2.623 178.725 176.117 -0.025 0.000 1.097 25 I CA 1.293 62.574 61.300 -0.032 0.000 1.363 25 I CB -0.775 37.173 38.000 -0.088 0.000 1.051 25 I HN 0.400 nan 8.210 nan 0.000 0.413 26 A N 0.652 123.448 122.820 -0.040 0.000 1.908 26 A HA -0.207 4.122 4.320 0.015 0.000 0.218 26 A C 2.127 179.776 177.584 0.108 0.000 1.181 26 A CA 1.639 53.632 52.037 -0.074 0.000 0.627 26 A CB -0.993 17.802 19.000 -0.343 0.000 0.818 26 A HN 0.351 nan 8.150 nan 0.000 0.445 27 F N -0.104 119.949 119.950 0.171 0.000 2.206 27 F HA 0.009 4.545 4.527 0.015 0.000 0.298 27 F C 2.766 178.588 175.800 0.036 0.000 1.090 27 F CA 0.913 59.036 58.000 0.206 0.000 1.323 27 F CB -0.262 38.844 39.000 0.177 0.000 1.028 27 F HN 0.255 nan 8.300 nan 0.000 0.492 28 A N -0.269 122.531 122.820 -0.034 0.000 1.978 28 A HA -0.237 4.092 4.320 0.015 0.000 0.220 28 A C 2.048 179.624 177.584 -0.013 0.000 1.170 28 A CA 1.603 53.542 52.037 -0.164 0.000 0.636 28 A CB -0.710 18.209 19.000 -0.134 0.000 0.810 28 A HN 0.480 nan 8.150 nan 0.000 0.448 29 Q N -2.250 117.555 119.800 0.009 0.000 2.369 29 Q HA -0.112 4.237 4.340 0.015 0.000 0.206 29 Q C 1.396 177.328 176.000 -0.113 0.000 0.963 29 Q CA 1.269 57.028 55.803 -0.073 0.000 0.894 29 Q CB -0.135 28.520 28.738 -0.139 0.000 0.965 29 Q HN 0.881 nan 8.270 nan 0.000 0.475 30 Y N -0.654 119.665 120.300 0.030 0.000 2.353 30 Y HA 0.051 4.610 4.550 0.015 0.000 0.294 30 Y C 0.703 176.586 175.900 -0.029 0.000 1.135 30 Y CA 0.063 58.167 58.100 0.006 0.000 1.176 30 Y CB 0.588 39.013 38.460 -0.058 0.000 1.124 30 Y HN -0.024 nan 8.280 nan 0.000 0.537 31 L N 1.948 123.315 121.223 0.241 0.000 2.598 31 L HA 0.204 4.553 4.340 0.015 0.000 0.241 31 L C 0.875 178.016 176.870 0.451 0.000 1.244 31 L CA 0.205 55.184 54.840 0.232 0.000 1.198 31 L CB -0.000 42.283 42.059 0.374 0.000 1.448 31 L HN 0.290 nan 8.230 nan 0.000 0.406 32 Q N -0.327 119.674 119.800 0.335 0.000 2.364 32 Q HA -0.121 4.228 4.340 0.015 0.000 0.209 32 Q C 0.868 177.030 176.000 0.270 0.000 0.977 32 Q CA 0.950 56.897 55.803 0.240 0.000 0.885 32 Q CB 0.251 29.074 28.738 0.142 0.000 0.941 32 Q HN 0.579 nan 8.270 nan 0.000 0.464 33 Q N -0.965 119.077 119.800 0.404 0.000 2.247 33 Q HA 0.118 4.467 4.340 0.015 0.000 0.211 33 Q C 0.231 176.361 176.000 0.218 0.000 0.861 33 Q CA 0.037 55.966 55.803 0.210 0.000 0.949 33 Q CB 0.794 29.520 28.738 -0.019 0.000 1.115 33 Q HN 0.267 nan 8.270 nan 0.000 0.507 34 C N 2.748 122.265 119.300 0.363 0.000 2.604 34 C HA 0.315 4.784 4.460 0.015 0.000 0.396 34 C C -1.838 173.287 174.990 0.225 0.000 1.282 34 C CA -0.864 58.267 59.018 0.187 0.000 2.292 34 C CB 0.422 28.152 27.740 -0.016 0.000 2.633 34 C HN 0.220 nan 8.230 nan 0.000 0.620 35 P HA 0.065 nan 4.420 nan 0.000 0.272 35 P C 0.472 177.724 177.300 -0.081 0.000 1.230 35 P CA -0.168 62.962 63.100 0.050 0.000 0.788 35 P CB 0.267 31.955 31.700 -0.020 0.000 0.949 36 F N 2.173 121.886 119.950 -0.395 0.000 2.102 36 F HA -0.198 4.338 4.527 0.015 0.000 0.298 36 F C 1.702 177.304 175.800 -0.331 0.000 1.105 36 F CA 1.899 59.473 58.000 -0.710 0.000 1.239 36 F CB -0.589 37.988 39.000 -0.705 0.000 0.991 36 F HN 0.286 nan 8.300 nan 0.000 0.474 37 E N 0.347 120.345 120.200 -0.336 0.000 2.160 37 E HA -0.190 4.169 4.350 0.015 0.000 0.195 37 E C 1.721 178.121 176.600 -0.333 0.000 0.991 37 E CA 1.577 57.771 56.400 -0.343 0.000 0.810 37 E CB -0.549 29.066 29.700 -0.143 0.000 0.742 37 E HN 0.484 nan 8.360 nan 0.000 0.466 38 D N -0.529 119.693 120.400 -0.297 0.000 2.084 38 D HA -0.122 4.527 4.640 0.015 0.000 0.196 38 D C 1.740 177.824 176.300 -0.360 0.000 0.985 38 D CA 1.044 54.864 54.000 -0.301 0.000 0.826 38 D CB -0.056 40.563 40.800 -0.302 0.000 0.978 38 D HN 0.259 nan 8.370 nan 0.000 0.456 39 H N -0.194 118.697 119.070 -0.298 0.000 2.387 39 H HA -0.049 4.516 4.556 0.015 0.000 0.299 39 H C 2.291 177.395 175.328 -0.374 0.000 1.090 39 H CA 0.679 56.550 56.048 -0.295 0.000 1.332 39 H CB -0.450 29.203 29.762 -0.182 0.000 1.386 39 H HN 0.059 nan 8.280 nan 0.000 0.516 40 V N 1.378 121.044 119.914 -0.413 0.000 2.392 40 V HA -0.287 3.842 4.120 0.015 0.000 0.249 40 V C 2.883 178.832 176.094 -0.243 0.000 1.059 40 V CA 2.489 64.556 62.300 -0.387 0.000 1.051 40 V CB -0.756 30.738 31.823 -0.548 0.000 0.658 40 V HN 0.588 nan 8.190 nan 0.000 0.455 41 K N -0.568 119.687 120.400 -0.242 0.000 2.026 41 K HA -0.198 4.131 4.320 0.015 0.000 0.208 41 K C 2.034 178.525 176.600 -0.182 0.000 1.048 41 K CA 1.960 58.138 56.287 -0.181 0.000 0.929 41 K CB -0.978 31.416 32.500 -0.177 0.000 0.713 41 K HN 0.306 nan 8.250 nan 0.000 0.439 42 L N 0.819 121.894 121.223 -0.247 0.000 1.971 42 L HA -0.148 4.201 4.340 0.015 0.000 0.215 42 L C 2.648 179.354 176.870 -0.274 0.000 1.072 42 L CA 1.562 56.201 54.840 -0.335 0.000 0.758 42 L CB -0.601 41.137 42.059 -0.534 0.000 0.889 42 L HN 0.257 nan 8.230 nan 0.000 0.433 43 V N -0.013 119.771 119.914 -0.217 0.000 2.252 43 V HA -0.371 3.758 4.120 0.015 0.000 0.249 43 V C 2.287 178.374 176.094 -0.013 0.000 1.056 43 V CA 2.145 64.386 62.300 -0.097 0.000 1.022 43 V CB -0.821 30.965 31.823 -0.062 0.000 0.641 43 V HN 0.517 nan 8.190 nan 0.000 0.445 44 N N -0.212 118.469 118.700 -0.032 0.000 2.104 44 N HA -0.180 4.569 4.740 0.015 0.000 0.190 44 N C 1.856 177.387 175.510 0.035 0.000 1.024 44 N CA 1.533 54.592 53.050 0.014 0.000 0.853 44 N CB -0.273 38.203 38.487 -0.019 0.000 1.008 44 N HN 0.581 nan 8.380 nan 0.000 0.424 45 E N -0.108 120.086 120.200 -0.009 0.000 2.051 45 E HA -0.116 4.243 4.350 0.015 0.000 0.192 45 E C 1.742 178.397 176.600 0.092 0.000 0.991 45 E CA 0.961 57.366 56.400 0.008 0.000 0.799 45 E CB 0.067 29.730 29.700 -0.062 0.000 0.748 45 E HN 0.057 nan 8.360 nan 0.000 0.449 46 V N 0.441 120.411 119.914 0.094 0.000 2.358 46 V HA -0.235 3.894 4.120 0.015 0.000 0.246 46 V C 2.263 178.595 176.094 0.397 0.000 1.047 46 V CA 2.056 64.505 62.300 0.247 0.000 1.035 46 V CB -0.564 31.390 31.823 0.218 0.000 0.658 46 V HN 0.359 nan 8.190 nan 0.000 0.452 47 T N -0.640 114.122 114.554 0.347 0.000 2.746 47 T HA -0.217 4.142 4.350 0.015 0.000 0.267 47 T C 1.938 176.747 174.700 0.182 0.000 1.039 47 T CA 1.759 64.116 62.100 0.429 0.000 1.142 47 T CB -0.198 68.896 68.868 0.378 0.000 0.866 47 T HN 0.391 nan 8.240 nan 0.000 0.444 48 E N 0.564 120.846 120.200 0.136 0.000 2.077 48 E HA -0.056 4.303 4.350 0.015 0.000 0.193 48 E C 1.673 178.293 176.600 0.033 0.000 0.989 48 E CA 0.738 57.170 56.400 0.054 0.000 0.800 48 E CB -0.470 29.267 29.700 0.061 0.000 0.746 48 E HN 0.519 nan 8.360 nan 0.000 0.452 49 F N 0.615 120.557 119.950 -0.013 0.000 2.102 49 F HA -0.111 4.425 4.527 0.015 0.000 0.298 49 F C 1.986 177.739 175.800 -0.079 0.000 1.105 49 F CA 1.695 59.682 58.000 -0.023 0.000 1.239 49 F CB -0.736 38.279 39.000 0.025 0.000 0.991 49 F HN 0.055 nan 8.300 nan 0.000 0.474 50 A N 0.194 122.855 122.820 -0.266 0.000 1.972 50 A HA -0.203 4.126 4.320 0.015 0.000 0.219 50 A C 2.255 179.349 177.584 -0.816 0.000 1.169 50 A CA 1.804 53.505 52.037 -0.559 0.000 0.635 50 A CB -0.714 18.046 19.000 -0.401 0.000 0.810 50 A HN 0.503 nan 8.150 nan 0.000 0.446 51 K N -1.273 118.718 120.400 -0.682 0.000 2.217 51 K HA -0.040 4.289 4.320 0.015 0.000 0.202 51 K C 1.977 178.340 176.600 -0.395 0.000 1.051 51 K CA 1.327 57.255 56.287 -0.598 0.000 0.952 51 K CB -0.184 32.096 32.500 -0.367 0.000 0.736 51 K HN 0.421 nan 8.250 nan 0.000 0.453 52 T N 0.485 114.820 114.554 -0.364 0.000 2.746 52 T HA -0.145 4.214 4.350 0.015 0.000 0.267 52 T C 1.920 176.430 174.700 -0.317 0.000 1.039 52 T CA 1.118 63.051 62.100 -0.279 0.000 1.142 52 T CB -0.187 68.538 68.868 -0.237 0.000 0.866 52 T HN 0.321 nan 8.240 nan 0.000 0.444 53 c N 0.762 119.079 118.600 -0.472 0.000 2.450 53 c HA 0.089 4.668 4.570 0.015 0.000 0.279 53 c C 2.756 176.686 174.090 -0.267 0.000 1.335 53 c CA -0.114 55.988 56.329 -0.378 0.000 1.749 53 c CB -1.036 41.187 42.510 -0.479 0.000 1.963 53 c HN 0.340 nan 8.230 nan 0.000 0.501 54 V N 1.312 121.033 119.914 -0.321 0.000 2.626 54 V HA -0.141 3.988 4.120 0.015 0.000 0.252 54 V C 2.596 178.599 176.094 -0.151 0.000 1.067 54 V CA 2.091 64.254 62.300 -0.228 0.000 1.081 54 V CB -0.941 30.701 31.823 -0.301 0.000 0.686 54 V HN 0.601 nan 8.190 nan 0.000 0.468 55 A N -0.882 121.840 122.820 -0.162 0.000 1.975 55 A HA -0.012 4.317 4.320 0.015 0.000 0.215 55 A C 1.098 178.632 177.584 -0.082 0.000 1.170 55 A CA 1.233 53.207 52.037 -0.106 0.000 0.656 55 A CB 0.048 18.985 19.000 -0.104 0.000 0.821 55 A HN 0.507 nan 8.150 nan 0.000 0.449 56 D N -1.187 119.155 120.400 -0.096 0.000 2.478 56 D HA 0.250 4.899 4.640 0.015 0.000 0.240 56 D C 0.297 176.554 176.300 -0.073 0.000 1.364 56 D CA -0.295 53.665 54.000 -0.067 0.000 0.987 56 D CB 0.796 41.565 40.800 -0.053 0.000 1.328 56 D HN 0.328 nan 8.370 nan 0.000 0.584 57 E N 0.702 120.871 120.200 -0.052 0.000 2.265 57 E HA -0.091 4.268 4.350 0.015 0.000 0.196 57 E C 1.100 177.689 176.600 -0.018 0.000 0.996 57 E CA 0.752 57.129 56.400 -0.039 0.000 0.832 57 E CB 0.133 29.826 29.700 -0.012 0.000 0.756 57 E HN 0.177 nan 8.360 nan 0.000 0.491 58 S N 0.542 116.234 115.700 -0.012 0.000 2.593 58 S HA 0.215 4.694 4.470 0.015 0.000 0.217 58 S C 0.805 175.408 174.600 0.006 0.000 0.966 58 S CA 0.026 58.228 58.200 0.003 0.000 0.914 58 S CB 0.114 63.317 63.200 0.005 0.000 0.776 58 S HN 0.386 nan 8.310 nan 0.000 0.523 59 A N 1.890 124.702 122.820 -0.013 0.000 2.536 59 A HA 0.158 4.487 4.320 0.015 0.000 0.234 59 A C 0.202 177.813 177.584 0.045 0.000 1.076 59 A CA -0.179 51.856 52.037 -0.004 0.000 0.769 59 A CB 0.048 nan 19.000 nan 0.000 1.020 59 A HN 0.336 nan 8.150 nan 0.000 0.508 60 E N 1.615 121.861 120.200 0.078 0.000 2.414 60 E HA 0.144 4.503 4.350 0.015 0.000 0.263 60 E C 0.737 177.464 176.600 0.211 0.000 1.000 60 E CA 0.699 57.167 56.400 0.114 0.000 0.914 60 E CB 0.019 29.777 29.700 0.098 0.000 0.948 60 E HN 0.587 nan 8.360 nan 0.000 0.444 61 N N 0.778 119.581 118.700 0.172 0.000 2.946 61 N HA -0.284 4.465 4.740 0.015 0.000 0.228 61 N C 0.614 176.322 175.510 0.330 0.000 0.873 61 N CA 1.389 54.566 53.050 0.212 0.000 1.029 61 N CB -1.743 36.841 38.487 0.161 0.000 1.047 61 N HN 0.548 nan 8.380 nan 0.000 0.612 62 c N 1.919 120.688 118.600 0.282 0.000 2.422 62 c HA -0.107 4.472 4.570 0.015 0.000 0.286 62 c C 2.207 176.376 174.090 0.131 0.000 1.412 62 c CA 1.038 57.465 56.329 0.163 0.000 1.786 62 c CB -0.987 41.511 42.510 -0.020 0.000 1.835 62 c HN 0.557 nan 8.230 nan 0.000 0.533 63 D N 0.619 121.092 120.400 0.122 0.000 2.249 63 D HA -0.060 4.589 4.640 0.015 0.000 0.205 63 D C 0.572 176.939 176.300 0.112 0.000 0.962 63 D CA 0.457 54.515 54.000 0.097 0.000 0.860 63 D CB -0.303 40.544 40.800 0.077 0.000 0.955 63 D HN 0.433 nan 8.370 nan 0.000 0.505 64 K N 1.667 122.148 120.400 0.135 0.000 2.469 64 K HA 0.077 4.406 4.320 0.015 0.000 0.274 64 K C 0.864 177.551 176.600 0.146 0.000 0.983 64 K CA -0.005 56.359 56.287 0.129 0.000 0.974 64 K CB 0.747 33.320 32.500 0.121 0.000 0.913 64 K HN 0.180 nan 8.250 nan 0.000 0.493 65 S N 1.962 117.745 115.700 0.139 0.000 2.593 65 S HA 0.069 4.548 4.470 0.015 0.000 0.269 65 S C 1.536 176.243 174.600 0.179 0.000 1.334 65 S CA -0.638 57.660 58.200 0.162 0.000 1.015 65 S CB 0.487 63.792 63.200 0.175 0.000 0.912 65 S HN 0.557 nan 8.310 nan 0.000 0.541 66 L N 0.818 122.143 121.223 0.169 0.000 2.012 66 L HA -0.152 4.197 4.340 0.015 0.000 0.210 66 L C 2.604 179.520 176.870 0.078 0.000 1.073 66 L CA 1.877 56.779 54.840 0.103 0.000 0.748 66 L CB -0.973 41.087 42.059 0.001 0.000 0.891 66 L HN 0.808 nan 8.230 nan 0.000 0.431 67 H N -0.996 118.131 119.070 0.095 0.000 2.319 67 H HA -0.150 4.414 4.556 0.015 0.000 0.299 67 H C 2.369 177.771 175.328 0.124 0.000 1.092 67 H CA 1.981 58.097 56.048 0.113 0.000 1.302 67 H CB -0.578 29.242 29.762 0.097 0.000 1.373 67 H HN 0.206 nan 8.280 nan 0.000 0.497 68 T N 0.850 115.545 114.554 0.234 0.000 2.708 68 T HA -0.128 4.231 4.350 0.015 0.000 0.266 68 T C 2.221 176.978 174.700 0.094 0.000 1.037 68 T CA 1.238 63.423 62.100 0.141 0.000 1.146 68 T CB -0.393 68.544 68.868 0.114 0.000 0.865 68 T HN 0.158 nan 8.240 nan 0.000 0.435 69 L N -0.193 121.097 121.223 0.113 0.000 2.012 69 L HA -0.080 4.269 4.340 0.015 0.000 0.210 69 L C 2.320 179.235 176.870 0.076 0.000 1.073 69 L CA 1.436 56.320 54.840 0.072 0.000 0.748 69 L CB -0.561 41.580 42.059 0.137 0.000 0.891 69 L HN 0.196 nan 8.230 nan 0.000 0.431 70 F N 0.875 120.790 119.950 -0.058 0.000 2.102 70 F HA -0.137 4.399 4.527 0.015 0.000 0.298 70 F C 2.223 177.888 175.800 -0.225 0.000 1.105 70 F CA 1.548 59.447 58.000 -0.167 0.000 1.239 70 F CB -0.778 38.029 39.000 -0.322 0.000 0.991 70 F HN -0.022 nan 8.300 nan 0.000 0.474 71 G N -0.311 108.362 108.800 -0.212 0.000 2.418 71 G HA2 -0.260 3.709 3.960 0.015 0.000 0.217 71 G HA3 -0.260 3.709 3.960 0.015 0.000 0.217 71 G C 1.408 176.173 174.900 -0.225 0.000 1.158 71 G CA 0.996 45.914 45.100 -0.302 0.000 0.771 71 G HN 0.321 nan 8.290 nan 0.000 0.545 72 D N 0.512 120.845 120.400 -0.111 0.000 2.123 72 D HA -0.073 4.576 4.640 0.015 0.000 0.196 72 D C 2.433 178.655 176.300 -0.130 0.000 0.992 72 D CA 0.718 54.664 54.000 -0.089 0.000 0.833 72 D CB -0.084 40.674 40.800 -0.070 0.000 0.954 72 D HN 0.108 nan 8.370 nan 0.000 0.455 73 K N 0.348 120.659 120.400 -0.149 0.000 2.057 73 K HA -0.095 4.234 4.320 0.015 0.000 0.207 73 K C 2.089 178.600 176.600 -0.147 0.000 1.049 73 K CA 0.315 56.531 56.287 -0.118 0.000 0.931 73 K CB -0.398 32.120 32.500 0.029 0.000 0.714 73 K HN 0.150 nan 8.250 nan 0.000 0.440 74 L N 0.731 121.775 121.223 -0.298 0.000 2.012 74 L HA -0.221 4.128 4.340 0.015 0.000 0.210 74 L C 2.510 179.273 176.870 -0.178 0.000 1.073 74 L CA 1.402 56.038 54.840 -0.341 0.000 0.748 74 L CB -1.387 40.162 42.059 -0.850 0.000 0.891 74 L HN 0.197 nan 8.230 nan 0.000 0.431 75 c N -1.009 117.517 118.600 -0.124 0.000 2.449 75 c HA -0.084 4.495 4.570 0.015 0.000 0.283 75 c C 2.567 176.641 174.090 -0.027 0.000 1.453 75 c CA 0.661 56.986 56.329 -0.007 0.000 1.779 75 c CB -1.051 41.482 42.510 0.038 0.000 1.779 75 c HN 0.484 nan 8.230 nan 0.000 0.546 76 T N 0.572 115.087 114.554 -0.064 0.000 3.148 76 T HA 0.040 4.399 4.350 0.015 0.000 0.253 76 T C 0.653 175.317 174.700 -0.060 0.000 1.134 76 T CA 0.482 62.544 62.100 -0.065 0.000 1.051 76 T CB -0.078 68.736 68.868 -0.091 0.000 0.959 76 T HN 0.229 nan 8.240 nan 0.000 0.525 77 V N 2.275 122.159 119.914 -0.050 0.000 2.455 77 V HA 0.350 4.479 4.120 0.015 0.000 0.273 77 V C 1.494 177.586 176.094 -0.003 0.000 1.045 77 V CA -0.390 61.889 62.300 -0.035 0.000 0.976 77 V CB 0.482 32.295 31.823 -0.017 0.000 0.993 77 V HN 0.401 nan 8.190 nan 0.000 0.475 78 A N 5.451 128.261 122.820 -0.017 0.000 1.848 78 A HA -0.216 4.113 4.320 0.015 0.000 0.217 78 A C 2.365 179.956 177.584 0.012 0.000 1.220 78 A CA 2.820 54.852 52.037 -0.009 0.000 0.645 78 A CB -1.244 17.742 19.000 -0.023 0.000 0.842 78 A HN 0.942 nan 8.150 nan 0.000 0.451 79 T N -1.452 113.110 114.554 0.013 0.000 2.699 79 T HA -0.257 4.102 4.350 0.015 0.000 0.268 79 T C 1.614 176.353 174.700 0.064 0.000 1.036 79 T CA 1.578 63.690 62.100 0.019 0.000 1.147 79 T CB -0.842 68.026 68.868 -0.001 0.000 0.862 79 T HN 0.417 nan 8.240 nan 0.000 0.446 80 L N 1.236 122.546 121.223 0.145 0.000 2.490 80 L HA -0.416 3.933 4.340 0.015 0.000 0.232 80 L C 2.552 179.568 176.870 0.243 0.000 1.147 80 L CA 3.015 58.023 54.840 0.281 0.000 0.825 80 L CB -0.816 41.343 42.059 0.167 0.000 0.992 80 L HN 0.402 nan 8.230 nan 0.000 0.425 81 R N -1.329 119.241 120.500 0.117 0.000 2.073 81 R HA -0.160 4.189 4.340 0.015 0.000 0.234 81 R C 2.213 178.535 176.300 0.036 0.000 1.134 81 R CA 2.024 58.167 56.100 0.071 0.000 0.952 81 R CB -0.404 29.916 30.300 0.035 0.000 0.850 81 R HN 0.647 nan 8.270 nan 0.000 0.433 82 E N 0.003 120.211 120.200 0.013 0.000 2.085 82 E HA -0.177 4.182 4.350 0.015 0.000 0.194 82 E C 1.868 178.432 176.600 -0.061 0.000 0.994 82 E CA 2.006 58.395 56.400 -0.019 0.000 0.801 82 E CB -1.177 28.509 29.700 -0.023 0.000 0.743 82 E HN 0.621 nan 8.360 nan 0.000 0.453 83 T N -0.754 113.737 114.554 -0.106 0.000 2.814 83 T HA 0.040 4.399 4.350 0.015 0.000 0.254 83 T C 1.776 176.235 174.700 -0.400 0.000 1.037 83 T CA 1.330 63.241 62.100 -0.314 0.000 1.143 83 T CB -0.302 68.235 68.868 -0.551 0.000 0.866 83 T HN 0.603 nan 8.240 nan 0.000 0.431 84 Y N 0.758 121.073 120.300 0.026 0.000 2.497 84 Y HA 0.376 4.935 4.550 0.015 0.000 0.265 84 Y C 2.178 178.079 175.900 0.002 0.000 1.111 84 Y CA -0.156 57.961 58.100 0.029 0.000 1.288 84 Y CB -0.455 38.035 38.460 0.050 0.000 1.082 84 Y HN 0.384 nan 8.280 nan 0.000 0.536 85 G N 0.988 109.853 108.800 0.108 0.000 3.099 85 G HA2 -0.517 3.452 3.960 0.015 0.000 0.331 85 G HA3 -0.517 3.452 3.960 0.015 0.000 0.331 85 G C 1.275 176.182 174.900 0.012 0.000 1.216 85 G CA 1.109 46.238 45.100 0.048 0.000 0.977 85 G HN 0.366 nan 8.290 nan 0.000 0.600 86 E N 0.026 120.223 120.200 -0.004 0.000 2.065 86 E HA -0.258 4.101 4.350 0.015 0.000 0.201 86 E C 2.608 179.028 176.600 -0.300 0.000 1.016 86 E CA 2.096 58.446 56.400 -0.083 0.000 0.818 86 E CB -0.236 29.474 29.700 0.016 0.000 0.749 86 E HN 0.611 nan 8.360 nan 0.000 0.453 87 M N 0.257 119.615 119.600 -0.402 0.000 2.192 87 M HA -0.240 4.249 4.480 0.015 0.000 0.259 87 M C 2.072 178.203 176.300 -0.281 0.000 1.071 87 M CA 2.067 57.049 55.300 -0.529 0.000 1.082 87 M CB -0.090 32.406 32.600 -0.173 0.000 1.373 87 M HN 0.124 nan 8.290 nan 0.000 0.408 88 A N 0.099 122.862 122.820 -0.096 0.000 2.019 88 A HA -0.171 4.158 4.320 0.015 0.000 0.219 88 A C 1.568 179.100 177.584 -0.085 0.000 1.164 88 A CA 1.881 53.900 52.037 -0.030 0.000 0.644 88 A CB -0.809 18.207 19.000 0.026 0.000 0.805 88 A HN 0.642 nan 8.150 nan 0.000 0.449 89 D N -0.839 119.481 120.400 -0.133 0.000 2.371 89 D HA -0.049 4.600 4.640 0.015 0.000 0.221 89 D C 1.561 177.764 176.300 -0.162 0.000 0.986 89 D CA 0.571 54.503 54.000 -0.114 0.000 0.899 89 D CB -0.344 40.404 40.800 -0.088 0.000 0.902 89 D HN 0.474 nan 8.370 nan 0.000 0.530 90 c N -0.106 118.317 118.600 -0.295 0.000 2.446 90 c HA -0.066 4.513 4.570 0.015 0.000 0.279 90 c C 2.684 176.626 174.090 -0.247 0.000 1.366 90 c CA -0.140 55.937 56.329 -0.419 0.000 1.763 90 c CB -0.824 41.051 42.510 -1.060 0.000 1.929 90 c HN 0.441 nan 8.230 nan 0.000 0.509 91 c N 1.112 119.643 118.600 -0.116 0.000 2.466 91 c HA 0.060 4.639 4.570 0.015 0.000 0.283 91 c C 2.631 176.720 174.090 -0.002 0.000 1.472 91 c CA 0.965 57.304 56.329 0.017 0.000 1.765 91 c CB -1.815 40.728 42.510 0.056 0.000 1.724 91 c HN 0.714 nan 8.230 nan 0.000 0.560 92 A N -0.038 122.762 122.820 -0.032 0.000 2.275 92 A HA 0.108 4.437 4.320 0.015 0.000 0.212 92 A C 0.852 178.427 177.584 -0.015 0.000 1.201 92 A CA 0.344 52.370 52.037 -0.020 0.000 0.843 92 A CB -0.033 18.952 19.000 -0.025 0.000 0.873 92 A HN 0.654 nan 8.150 nan 0.000 0.492 93 K N -0.372 120.016 120.400 -0.020 0.000 2.139 93 K HA 0.471 4.800 4.320 0.015 0.000 0.243 93 K C -0.081 176.527 176.600 0.014 0.000 0.983 93 K CA -0.647 55.635 56.287 -0.008 0.000 0.890 93 K CB 0.756 33.243 32.500 -0.021 0.000 1.090 93 K HN 0.142 nan 8.250 nan 0.000 0.445 94 Q N 0.640 120.450 119.800 0.017 0.000 2.370 94 Q HA -0.045 4.304 4.340 0.015 0.000 0.186 94 Q C 1.190 177.214 176.000 0.041 0.000 1.093 94 Q CA 0.051 55.871 55.803 0.027 0.000 1.142 94 Q CB 0.533 29.284 28.738 0.021 0.000 1.175 94 Q HN 0.744 nan 8.270 nan 0.000 0.625 95 E N 0.329 120.555 120.200 0.044 0.000 1.996 95 E HA -0.058 4.301 4.350 0.015 0.000 0.197 95 E C -0.747 175.886 176.600 0.054 0.000 1.002 95 E CA 2.035 58.469 56.400 0.058 0.000 0.840 95 E CB -1.517 28.214 29.700 0.052 0.000 0.786 95 E HN 0.439 nan 8.360 nan 0.000 0.469 96 P HA -0.241 nan 4.420 nan 0.000 0.219 96 P C 1.036 178.365 177.300 0.049 0.000 1.158 96 P CA 2.547 65.661 63.100 0.024 0.000 0.895 96 P CB -0.239 31.467 31.700 0.011 0.000 0.792 97 E N -0.269 119.956 120.200 0.041 0.000 2.012 97 E HA -0.250 4.109 4.350 0.015 0.000 0.197 97 E C 2.231 178.857 176.600 0.043 0.000 1.007 97 E CA 1.104 57.526 56.400 0.037 0.000 0.816 97 E CB -0.974 28.737 29.700 0.018 0.000 0.762 97 E HN 0.219 nan 8.360 nan 0.000 0.451 98 R N 1.417 121.944 120.500 0.046 0.000 2.133 98 R HA -0.225 4.124 4.340 0.015 0.000 0.245 98 R C 2.374 178.773 176.300 0.165 0.000 1.137 98 R CA 2.054 58.183 56.100 0.049 0.000 0.947 98 R CB -0.389 29.984 30.300 0.121 0.000 0.865 98 R HN 0.230 nan 8.270 nan 0.000 0.437 99 N N 0.086 118.937 118.700 0.251 0.000 2.120 99 N HA -0.212 4.537 4.740 0.015 0.000 0.188 99 N C 1.608 177.307 175.510 0.315 0.000 1.024 99 N CA 1.619 54.886 53.050 0.361 0.000 0.852 99 N CB -0.024 38.635 38.487 0.287 0.000 1.003 99 N HN 0.266 nan 8.380 nan 0.000 0.424 100 E N 0.639 120.958 120.200 0.198 0.000 2.106 100 E HA -0.097 4.262 4.350 0.015 0.000 0.192 100 E C 2.181 178.855 176.600 0.123 0.000 0.984 100 E CA 0.613 57.113 56.400 0.167 0.000 0.806 100 E CB -0.700 29.077 29.700 0.128 0.000 0.750 100 E HN 0.394 nan 8.360 nan 0.000 0.458 101 c N -0.628 118.013 118.600 0.069 0.000 2.435 101 c HA -0.045 4.534 4.570 0.015 0.000 0.279 101 c C 2.344 176.473 174.090 0.065 0.000 1.321 101 c CA 0.527 56.862 56.329 0.009 0.000 1.752 101 c CB -1.430 40.996 42.510 -0.140 0.000 1.959 101 c HN 0.496 nan 8.230 nan 0.000 0.500 102 F N 0.636 120.711 119.950 0.209 0.000 2.163 102 F HA 0.040 4.576 4.527 0.015 0.000 0.297 102 F C 2.247 178.215 175.800 0.279 0.000 1.094 102 F CA 1.244 59.402 58.000 0.264 0.000 1.290 102 F CB -0.376 38.774 39.000 0.250 0.000 1.017 102 F HN 0.113 nan 8.300 nan 0.000 0.483 103 L N -0.270 121.188 121.223 0.392 0.000 2.042 103 L HA -0.285 4.064 4.340 0.015 0.000 0.210 103 L C 2.345 179.238 176.870 0.037 0.000 1.076 103 L CA 1.467 56.413 54.840 0.177 0.000 0.749 103 L CB -0.734 41.362 42.059 0.060 0.000 0.893 103 L HN 0.224 nan 8.230 nan 0.000 0.432 104 Q N -1.098 118.706 119.800 0.007 0.000 2.226 104 Q HA -0.175 4.174 4.340 0.015 0.000 0.204 104 Q C 1.643 177.500 176.000 -0.239 0.000 0.975 104 Q CA 1.042 56.759 55.803 -0.143 0.000 0.866 104 Q CB -0.021 28.589 28.738 -0.213 0.000 0.915 104 Q HN 0.608 nan 8.270 nan 0.000 0.440 105 H N -0.289 118.804 119.070 0.038 0.000 2.539 105 H HA 0.124 4.690 4.556 0.015 0.000 0.269 105 H C 0.149 175.510 175.328 0.056 0.000 0.980 105 H CA 0.151 56.231 56.048 0.052 0.000 1.152 105 H CB 0.328 30.130 29.762 0.067 0.000 1.407 105 H HN -0.028 nan 8.280 nan 0.000 0.564 106 K N 2.846 123.301 120.400 0.091 0.000 2.245 106 K HA -0.051 4.278 4.320 0.015 0.000 0.281 106 K C -0.258 176.347 176.600 0.009 0.000 1.079 106 K CA -0.177 56.110 56.287 0.001 0.000 1.000 106 K CB -0.042 32.383 32.500 -0.124 0.000 1.038 106 K HN 0.051 nan 8.250 nan 0.000 0.430 107 D N 3.256 123.685 120.400 0.048 0.000 2.401 107 D HA -0.060 4.589 4.640 0.015 0.000 0.254 107 D C -0.800 175.518 176.300 0.029 0.000 1.192 107 D CA 0.087 54.112 54.000 0.041 0.000 0.885 107 D CB 0.694 41.536 40.800 0.070 0.000 1.147 107 D HN 0.516 nan 8.370 nan 0.000 0.478 108 D N 2.655 123.069 120.400 0.024 0.000 2.175 108 D HA 0.214 4.863 4.640 0.015 0.000 0.248 108 D C -0.335 175.976 176.300 0.018 0.000 1.047 108 D CA -0.158 53.867 54.000 0.043 0.000 0.883 108 D CB 0.231 41.043 40.800 0.020 0.000 1.180 108 D HN 0.579 nan 8.370 nan 0.000 0.438 109 N N 1.761 120.472 118.700 0.019 0.000 2.791 109 N HA -0.125 4.624 4.740 0.015 0.000 0.250 109 N C -2.392 173.113 175.510 -0.008 0.000 1.082 109 N CA -0.376 52.671 53.050 -0.005 0.000 0.680 109 N CB -0.891 37.591 38.487 -0.009 0.000 0.918 109 N HN 0.351 nan 8.380 nan 0.000 0.555 110 P HA 0.030 nan 4.420 nan 0.000 0.300 110 P C -0.246 177.047 177.300 -0.012 0.000 1.294 110 P CA 0.130 63.225 63.100 -0.008 0.000 0.757 110 P CB 0.368 32.056 31.700 -0.019 0.000 1.377 111 N N -1.524 117.171 118.700 -0.008 0.000 2.599 111 N HA 0.287 5.036 4.740 0.015 0.000 0.309 111 N C -0.869 174.633 175.510 -0.014 0.000 1.743 111 N CA -0.154 52.890 53.050 -0.009 0.000 0.918 111 N CB -0.181 38.305 38.487 -0.002 0.000 1.339 111 N HN 0.103 nan 8.380 nan 0.000 0.493 112 L N 0.737 121.944 121.223 -0.026 0.000 2.360 112 L HA 0.591 4.940 4.340 0.015 0.000 0.271 112 L C -1.742 175.111 176.870 -0.029 0.000 1.057 112 L CA -1.846 52.975 54.840 -0.031 0.000 0.803 112 L CB 0.559 42.586 42.059 -0.053 0.000 1.207 112 L HN 0.015 nan 8.230 nan 0.000 0.445 113 P HA 0.180 nan 4.420 nan 0.000 0.272 113 P C -0.672 176.618 177.300 -0.017 0.000 1.230 113 P CA -0.521 62.571 63.100 -0.014 0.000 0.788 113 P CB 0.470 32.164 31.700 -0.009 0.000 0.949 114 R N 1.221 121.716 120.500 -0.007 0.000 2.594 114 R HA 0.238 4.587 4.340 0.015 0.000 0.272 114 R C -0.159 176.146 176.300 0.008 0.000 1.074 114 R CA -0.449 55.650 56.100 -0.002 0.000 1.105 114 R CB 0.102 30.406 30.300 0.007 0.000 1.008 114 R HN 0.487 nan 8.270 nan 0.000 0.472 115 L N 4.716 125.948 121.223 0.015 0.000 2.313 115 L HA 0.167 4.516 4.340 0.015 0.000 0.282 115 L C -0.059 176.843 176.870 0.053 0.000 1.092 115 L CA -0.613 54.252 54.840 0.042 0.000 0.831 115 L CB 1.291 43.389 42.059 0.065 0.000 1.159 115 L HN 0.397 nan 8.230 nan 0.000 0.442 116 V N 2.098 122.050 119.914 0.062 0.000 2.432 116 V HA 0.391 4.520 4.120 0.015 0.000 0.275 116 V C 0.329 176.474 176.094 0.085 0.000 1.043 116 V CA -0.930 61.406 62.300 0.060 0.000 0.925 116 V CB 1.138 32.990 31.823 0.049 0.000 0.985 116 V HN 0.788 nan 8.190 nan 0.000 0.466 117 R N 5.064 125.602 120.500 0.065 0.000 2.421 117 R HA 0.341 4.690 4.340 0.015 0.000 0.305 117 R C -2.172 174.180 176.300 0.086 0.000 1.039 117 R CA -1.006 55.135 56.100 0.068 0.000 1.003 117 R CB 0.429 30.755 30.300 0.044 0.000 0.959 117 R HN 0.680 nan 8.270 nan 0.000 0.427 118 P HA 0.062 nan 4.420 nan 0.000 0.277 118 P C -0.893 176.465 177.300 0.097 0.000 1.276 118 P CA -0.419 62.753 63.100 0.121 0.000 0.788 118 P CB 0.499 32.304 31.700 0.177 0.000 1.114 119 E N -0.029 120.219 120.200 0.079 0.000 2.373 119 E HA 0.003 4.362 4.350 0.015 0.000 0.267 119 E C 1.410 178.049 176.600 0.066 0.000 1.032 119 E CA -0.031 56.404 56.400 0.058 0.000 0.889 119 E CB 0.600 30.326 29.700 0.043 0.000 0.984 119 E HN 0.064 nan 8.360 nan 0.000 0.425 120 V N 3.636 123.578 119.914 0.048 0.000 2.313 120 V HA -0.352 3.777 4.120 0.015 0.000 0.253 120 V C 1.719 177.833 176.094 0.034 0.000 1.070 120 V CA 2.493 64.817 62.300 0.041 0.000 1.057 120 V CB -0.502 31.325 31.823 0.005 0.000 0.653 120 V HN 0.665 nan 8.190 nan 0.000 0.450 121 D N 0.520 120.933 120.400 0.021 0.000 2.097 121 D HA -0.139 4.511 4.640 0.015 0.000 0.197 121 D C 2.081 178.380 176.300 -0.001 0.000 0.984 121 D CA 1.822 55.824 54.000 0.004 0.000 0.826 121 D CB -0.528 40.277 40.800 0.009 0.000 0.973 121 D HN 0.524 nan 8.370 nan 0.000 0.460 122 V N 0.340 120.269 119.914 0.025 0.000 2.358 122 V HA -0.249 3.880 4.120 0.015 0.000 0.246 122 V C 2.812 178.923 176.094 0.027 0.000 1.047 122 V CA 1.326 63.645 62.300 0.032 0.000 1.035 122 V CB -0.897 30.963 31.823 0.061 0.000 0.658 122 V HN 0.032 nan 8.190 nan 0.000 0.452 123 M N -0.109 119.534 119.600 0.071 0.000 2.065 123 M HA -0.227 4.262 4.480 0.015 0.000 0.259 123 M C 2.332 178.540 176.300 -0.154 0.000 1.071 123 M CA 2.616 57.969 55.300 0.089 0.000 1.109 123 M CB -0.426 32.326 32.600 0.254 0.000 1.313 123 M HN 0.484 nan 8.290 nan 0.000 0.408 124 c N -0.124 118.435 118.600 -0.068 0.000 2.413 124 c HA -0.143 4.436 4.570 0.015 0.000 0.277 124 c C 2.669 176.547 174.090 -0.353 0.000 1.265 124 c CA 1.594 57.825 56.329 -0.164 0.000 1.752 124 c CB -1.180 41.248 42.510 -0.136 0.000 1.998 124 c HN 0.629 nan 8.230 nan 0.000 0.489 125 T N 0.578 114.994 114.554 -0.230 0.000 2.857 125 T HA -0.047 4.312 4.350 0.015 0.000 0.266 125 T C 2.054 176.669 174.700 -0.141 0.000 1.048 125 T CA 1.407 63.404 62.100 -0.171 0.000 1.139 125 T CB -0.272 68.559 68.868 -0.061 0.000 0.874 125 T HN 0.629 nan 8.240 nan 0.000 0.455 126 A N 0.833 123.547 122.820 -0.177 0.000 1.969 126 A HA 0.034 4.363 4.320 0.015 0.000 0.218 126 A C 1.940 179.319 177.584 -0.343 0.000 1.169 126 A CA 0.970 52.910 52.037 -0.162 0.000 0.635 126 A CB -0.837 18.147 19.000 -0.025 0.000 0.810 126 A HN 0.482 nan 8.150 nan 0.000 0.445 127 F N 0.521 119.969 119.950 -0.837 0.000 2.171 127 F HA -0.156 4.380 4.527 0.015 0.000 0.300 127 F C 2.184 177.876 175.800 -0.180 0.000 1.090 127 F CA 1.996 59.541 58.000 -0.759 0.000 1.293 127 F CB -0.534 38.011 39.000 -0.760 0.000 1.013 127 F HN 0.459 nan 8.300 nan 0.000 0.486 128 H N -1.185 117.746 119.070 -0.232 0.000 2.395 128 H HA -0.068 4.497 4.556 0.015 0.000 0.299 128 H C 0.802 176.014 175.328 -0.193 0.000 1.070 128 H CA 0.356 56.264 56.048 -0.233 0.000 1.356 128 H CB -0.018 29.697 29.762 -0.079 0.000 1.401 128 H HN 0.206 nan 8.280 nan 0.000 0.524 129 D N 0.800 121.192 120.400 -0.014 0.000 2.249 129 D HA -0.057 4.592 4.640 0.015 0.000 0.269 129 D C 0.406 176.680 176.300 -0.043 0.000 1.220 129 D CA -0.148 53.841 54.000 -0.018 0.000 1.016 129 D CB -0.043 40.758 40.800 0.001 0.000 1.133 129 D HN 0.092 nan 8.370 nan 0.000 0.533 130 N N 1.921 120.620 118.700 -0.002 0.000 2.278 130 N HA -0.119 4.630 4.740 0.015 0.000 0.287 130 N C 1.098 176.632 175.510 0.039 0.000 1.374 130 N CA 0.271 53.333 53.050 0.019 0.000 1.007 130 N CB -0.031 38.488 38.487 0.054 0.000 1.428 130 N HN 0.480 nan 8.380 nan 0.000 0.489 131 E N 1.184 121.355 120.200 -0.048 0.000 2.208 131 E HA -0.178 4.181 4.350 0.015 0.000 0.193 131 E C 1.142 177.826 176.600 0.138 0.000 0.988 131 E CA 0.732 57.098 56.400 -0.056 0.000 0.828 131 E CB 0.129 29.586 29.700 -0.404 0.000 0.763 131 E HN 0.488 nan 8.360 nan 0.000 0.478 132 E N 0.668 120.923 120.200 0.091 0.000 2.046 132 E HA -0.150 4.209 4.350 0.015 0.000 0.190 132 E C 2.196 178.882 176.600 0.142 0.000 0.982 132 E CA 1.913 58.383 56.400 0.118 0.000 0.800 132 E CB -0.078 29.673 29.700 0.086 0.000 0.756 132 E HN 0.463 nan 8.360 nan 0.000 0.449 133 T N -1.249 113.388 114.554 0.137 0.000 3.035 133 T HA -0.118 4.241 4.350 0.015 0.000 0.268 133 T C 1.688 176.418 174.700 0.050 0.000 1.109 133 T CA 0.642 62.823 62.100 0.134 0.000 1.119 133 T CB -0.421 68.531 68.868 0.139 0.000 0.900 133 T HN 0.165 nan 8.240 nan 0.000 0.503 134 F N 1.514 121.460 119.950 -0.008 0.000 2.187 134 F HA 0.311 4.847 4.527 0.015 0.000 0.295 134 F C 1.727 177.546 175.800 0.033 0.000 1.091 134 F CA 0.713 58.708 58.000 -0.009 0.000 1.308 134 F CB -0.175 38.851 39.000 0.043 0.000 1.030 134 F HN 0.105 nan 8.300 nan 0.000 0.487 135 L N -0.101 121.144 121.223 0.037 0.000 2.240 135 L HA -0.068 4.281 4.340 0.015 0.000 0.211 135 L C 2.238 179.085 176.870 -0.038 0.000 1.106 135 L CA 0.518 55.346 54.840 -0.020 0.000 0.793 135 L CB -0.578 41.577 42.059 0.160 0.000 0.927 135 L HN -0.081 nan 8.230 nan 0.000 0.446 136 K N 0.362 120.766 120.400 0.006 0.000 2.116 136 K HA -0.043 4.286 4.320 0.015 0.000 0.203 136 K C 2.006 178.572 176.600 -0.057 0.000 1.052 136 K CA 0.900 57.241 56.287 0.091 0.000 0.952 136 K CB -0.145 32.525 32.500 0.284 0.000 0.729 136 K HN 0.176 nan 8.250 nan 0.000 0.446 137 K N -0.085 120.013 120.400 -0.504 0.000 2.026 137 K HA -0.122 4.207 4.320 0.015 0.000 0.208 137 K C 2.289 178.605 176.600 -0.472 0.000 1.048 137 K CA 1.443 57.141 56.287 -0.981 0.000 0.929 137 K CB -0.229 31.640 32.500 -1.053 0.000 0.713 137 K HN 0.169 nan 8.250 nan 0.000 0.439 138 Y N 0.525 120.590 120.300 -0.392 0.000 2.242 138 Y HA -0.218 4.341 4.550 0.015 0.000 0.291 138 Y C 2.212 177.971 175.900 -0.236 0.000 1.137 138 Y CA 0.401 58.296 58.100 -0.341 0.000 1.181 138 Y CB -0.031 38.133 38.460 -0.494 0.000 0.989 138 Y HN 0.025 nan 8.280 nan 0.000 0.527 139 L N -0.437 120.773 121.223 -0.021 0.000 2.017 139 L HA -0.262 4.087 4.340 0.015 0.000 0.208 139 L C 2.283 179.158 176.870 0.007 0.000 1.073 139 L CA 1.845 56.671 54.840 -0.022 0.000 0.745 139 L CB -1.253 40.818 42.059 0.020 0.000 0.894 139 L HN 0.392 nan 8.230 nan 0.000 0.432 140 Y N 0.218 120.489 120.300 -0.048 0.000 2.145 140 Y HA -0.221 4.338 4.550 0.015 0.000 0.286 140 Y C 2.321 178.192 175.900 -0.049 0.000 1.145 140 Y CA 2.037 60.135 58.100 -0.003 0.000 1.148 140 Y CB -0.228 38.337 38.460 0.175 0.000 0.981 140 Y HN 0.268 nan 8.280 nan 0.000 0.507 141 E N 0.518 120.562 120.200 -0.260 0.000 2.110 141 E HA -0.174 4.185 4.350 0.015 0.000 0.193 141 E C 2.234 178.693 176.600 -0.235 0.000 0.988 141 E CA 1.717 57.915 56.400 -0.337 0.000 0.804 141 E CB -0.354 29.243 29.700 -0.171 0.000 0.745 141 E HN 0.634 nan 8.360 nan 0.000 0.458 142 I N 0.859 121.337 120.570 -0.153 0.000 2.500 142 I HA -0.131 4.048 4.170 0.015 0.000 0.252 142 I C 2.375 178.424 176.117 -0.113 0.000 1.142 142 I CA 0.864 62.098 61.300 -0.111 0.000 1.451 142 I CB -0.187 37.709 38.000 -0.174 0.000 1.093 142 I HN -0.038 nan 8.210 nan 0.000 0.430 143 A N 1.599 124.318 122.820 -0.168 0.000 1.898 143 A HA -0.188 4.141 4.320 0.015 0.000 0.216 143 A C 2.399 179.883 177.584 -0.166 0.000 1.181 143 A CA 1.584 53.527 52.037 -0.157 0.000 0.620 143 A CB -0.609 18.314 19.000 -0.128 0.000 0.819 143 A HN 0.488 nan 8.150 nan 0.000 0.442 144 R N -0.608 119.747 120.500 -0.241 0.000 2.189 144 R HA -0.010 4.339 4.340 0.015 0.000 0.223 144 R C 1.807 177.997 176.300 -0.183 0.000 1.092 144 R CA 1.337 57.307 56.100 -0.218 0.000 0.989 144 R CB -0.330 29.769 30.300 -0.334 0.000 0.876 144 R HN 0.430 nan 8.270 nan 0.000 0.457 145 R N -0.132 120.232 120.500 -0.227 0.000 2.210 145 R HA 0.061 4.410 4.340 0.015 0.000 0.203 145 R C 0.003 176.018 176.300 -0.474 0.000 1.010 145 R CA 0.697 56.606 56.100 -0.318 0.000 1.008 145 R CB 0.196 30.282 30.300 -0.356 0.000 0.923 145 R HN 0.398 nan 8.270 nan 0.000 0.469 146 H N 0.165 119.145 119.070 -0.149 0.000 2.348 146 H HA 0.149 4.714 4.556 0.015 0.000 0.232 146 H C -1.834 173.289 175.328 -0.342 0.000 1.419 146 H CA -1.758 54.136 56.048 -0.257 0.000 1.416 146 H CB 1.062 30.592 29.762 -0.387 0.000 1.510 146 H HN 0.004 nan 8.280 nan 0.000 0.507 147 P HA -0.240 nan 4.420 nan 0.000 0.221 147 P C 0.782 178.033 177.300 -0.080 0.000 1.145 147 P CA 1.281 64.324 63.100 -0.095 0.000 0.795 147 P CB 0.085 31.750 31.700 -0.058 0.000 0.775 148 Y N -3.077 117.260 120.300 0.062 0.000 2.510 148 Y HA 0.350 4.909 4.550 0.015 0.000 0.273 148 Y C 0.985 176.953 175.900 0.114 0.000 1.119 148 Y CA -1.248 56.887 58.100 0.057 0.000 1.286 148 Y CB -1.301 37.185 38.460 0.044 0.000 1.061 148 Y HN -0.301 nan 8.280 nan 0.000 0.542 149 F N 2.405 121.907 119.950 -0.746 0.000 2.578 149 F HA 0.085 4.621 4.527 0.015 0.000 0.381 149 F C 0.418 176.148 175.800 -0.117 0.000 1.069 149 F CA -1.077 56.687 58.000 -0.394 0.000 1.231 149 F CB 0.218 38.939 39.000 -0.465 0.000 1.086 149 F HN 0.116 nan 8.300 nan 0.000 0.564 150 Y N 6.505 126.685 120.300 -0.200 0.000 2.729 150 Y HA 0.176 4.735 4.550 0.015 0.000 0.331 150 Y C 0.994 176.922 175.900 0.046 0.000 1.208 150 Y CA -0.198 57.848 58.100 -0.089 0.000 1.521 150 Y CB 0.563 38.929 38.460 -0.156 0.000 1.233 150 Y HN 0.764 nan 8.280 nan 0.000 0.539 151 A N 7.623 130.155 122.820 -0.481 0.000 1.873 151 A HA -0.161 4.169 4.320 0.015 0.000 0.218 151 A C -0.357 176.921 177.584 -0.511 0.000 1.193 151 A CA 1.843 53.636 52.037 -0.406 0.000 0.629 151 A CB -1.797 16.974 19.000 -0.381 0.000 0.826 151 A HN 0.718 nan 8.150 nan 0.000 0.447 152 P HA -0.161 nan 4.420 nan 0.000 0.216 152 P C 1.424 178.073 177.300 -1.084 0.000 1.150 152 P CA 1.477 64.082 63.100 -0.826 0.000 0.837 152 P CB -0.025 31.271 31.700 -0.674 0.000 0.786 153 E N -0.852 119.022 120.200 -0.542 0.000 2.072 153 E HA -0.165 4.194 4.350 0.015 0.000 0.191 153 E C 1.820 178.513 176.600 0.155 0.000 0.985 153 E CA 0.715 57.003 56.400 -0.186 0.000 0.801 153 E CB -0.495 29.384 29.700 0.298 0.000 0.750 153 E HN 0.046 nan 8.360 nan 0.000 0.452 154 L N 1.247 122.600 121.223 0.216 0.000 2.083 154 L HA -0.150 4.199 4.340 0.015 0.000 0.209 154 L C 2.141 179.025 176.870 0.024 0.000 1.083 154 L CA 1.311 56.188 54.840 0.062 0.000 0.752 154 L CB -0.438 41.542 42.059 -0.131 0.000 0.899 154 L HN 0.191 nan 8.230 nan 0.000 0.433 155 L N -1.858 119.288 121.223 -0.128 0.000 2.141 155 L HA -0.201 4.148 4.340 0.015 0.000 0.209 155 L C 2.314 179.248 176.870 0.107 0.000 1.094 155 L CA 1.184 55.981 54.840 -0.072 0.000 0.763 155 L CB -0.237 41.713 42.059 -0.182 0.000 0.908 155 L HN 0.261 nan 8.230 nan 0.000 0.437 156 F N -1.472 118.482 119.950 0.007 0.000 2.234 156 F HA -0.244 4.292 4.527 0.015 0.000 0.299 156 F C 2.074 177.852 175.800 -0.037 0.000 1.087 156 F CA 0.523 58.473 58.000 -0.083 0.000 1.340 156 F CB -0.223 38.595 39.000 -0.302 0.000 1.031 156 F HN 0.026 nan 8.300 nan 0.000 0.500 157 F N 0.240 120.328 119.950 0.230 0.000 2.206 157 F HA -0.115 4.421 4.527 0.015 0.000 0.298 157 F C 2.513 178.501 175.800 0.312 0.000 1.090 157 F CA 0.858 58.997 58.000 0.231 0.000 1.323 157 F CB -0.556 38.557 39.000 0.188 0.000 1.028 157 F HN -0.121 nan 8.300 nan 0.000 0.492 158 A N 0.061 123.122 122.820 0.401 0.000 1.933 158 A HA -0.198 4.131 4.320 0.015 0.000 0.218 158 A C 2.131 179.901 177.584 0.310 0.000 1.175 158 A CA 1.572 53.791 52.037 0.304 0.000 0.628 158 A CB -0.503 18.590 19.000 0.154 0.000 0.814 158 A HN 0.323 nan 8.150 nan 0.000 0.444 159 K N -0.704 119.851 120.400 0.259 0.000 2.155 159 K HA -0.047 4.282 4.320 0.015 0.000 0.203 159 K C 2.199 178.918 176.600 0.199 0.000 1.052 159 K CA 1.144 57.559 56.287 0.213 0.000 0.948 159 K CB -0.118 32.484 32.500 0.170 0.000 0.728 159 K HN 0.386 nan 8.250 nan 0.000 0.448 160 R N -0.423 120.188 120.500 0.184 0.000 2.115 160 R HA -0.085 4.264 4.340 0.015 0.000 0.226 160 R C 1.918 178.271 176.300 0.088 0.000 1.100 160 R CA 1.217 57.373 56.100 0.092 0.000 0.980 160 R CB -0.195 30.120 30.300 0.025 0.000 0.875 160 R HN 0.225 nan 8.270 nan 0.000 0.445 161 Y N 0.968 121.374 120.300 0.176 0.000 2.200 161 Y HA -0.182 4.377 4.550 0.015 0.000 0.290 161 Y C 2.512 178.615 175.900 0.339 0.000 1.137 161 Y CA 1.433 59.671 58.100 0.229 0.000 1.163 161 Y CB -0.017 38.608 38.460 0.275 0.000 0.988 161 Y HN -0.066 nan 8.280 nan 0.000 0.518 162 K N 0.248 120.921 120.400 0.454 0.000 2.032 162 K HA -0.216 4.113 4.320 0.015 0.000 0.209 162 K C 2.221 179.011 176.600 0.316 0.000 1.048 162 K CA 1.297 57.832 56.287 0.414 0.000 0.927 162 K CB -0.335 32.381 32.500 0.360 0.000 0.712 162 K HN 0.274 nan 8.250 nan 0.000 0.441 163 A N 0.684 123.632 122.820 0.213 0.000 2.019 163 A HA -0.078 4.251 4.320 0.015 0.000 0.219 163 A C 2.185 179.809 177.584 0.067 0.000 1.164 163 A CA 1.764 53.883 52.037 0.136 0.000 0.644 163 A CB -0.530 18.521 19.000 0.085 0.000 0.805 163 A HN 0.498 nan 8.150 nan 0.000 0.449 164 A N -1.268 121.555 122.820 0.004 0.000 1.898 164 A HA 0.177 4.506 4.320 0.015 0.000 0.214 164 A C 1.864 179.296 177.584 -0.252 0.000 1.183 164 A CA 1.074 53.016 52.037 -0.157 0.000 0.622 164 A CB -0.604 18.218 19.000 -0.296 0.000 0.824 164 A HN 0.432 nan 8.150 nan 0.000 0.444 165 F N 0.594 120.387 119.950 -0.261 0.000 2.186 165 F HA -0.110 4.426 4.527 0.015 0.000 0.299 165 F C 2.724 178.350 175.800 -0.290 0.000 1.090 165 F CA 1.757 59.418 58.000 -0.564 0.000 1.307 165 F CB -0.791 37.305 39.000 -1.507 0.000 1.019 165 F HN 0.108 nan 8.300 nan 0.000 0.489 166 T N -0.774 113.873 114.554 0.156 0.000 2.708 166 T HA -0.240 4.119 4.350 0.015 0.000 0.266 166 T C 1.905 176.722 174.700 0.194 0.000 1.037 166 T CA 1.624 63.940 62.100 0.360 0.000 1.146 166 T CB -0.280 68.787 68.868 0.332 0.000 0.865 166 T HN 0.330 nan 8.240 nan 0.000 0.435 167 E N -0.642 119.613 120.200 0.091 0.000 2.285 167 E HA -0.065 4.294 4.350 0.015 0.000 0.194 167 E C 1.742 178.353 176.600 0.019 0.000 0.997 167 E CA 0.576 57.004 56.400 0.046 0.000 0.845 167 E CB 0.019 29.725 29.700 0.011 0.000 0.782 167 E HN 0.460 nan 8.360 nan 0.000 0.491 168 c N -0.662 117.930 118.600 -0.014 0.000 2.535 168 c HA 0.122 4.701 4.570 0.015 0.000 0.310 168 c C 2.450 176.547 174.090 0.011 0.000 1.344 168 c CA -0.329 55.975 56.329 -0.041 0.000 1.831 168 c CB -0.504 41.920 42.510 -0.143 0.000 2.284 168 c HN 0.571 nan 8.230 nan 0.000 0.523 169 c N 0.934 119.577 118.600 0.072 0.000 2.466 169 c HA 0.022 4.601 4.570 0.015 0.000 0.283 169 c C 2.798 177.016 174.090 0.213 0.000 1.472 169 c CA 1.681 58.096 56.329 0.143 0.000 1.765 169 c CB -1.963 40.698 42.510 0.252 0.000 1.724 169 c HN 0.807 nan 8.230 nan 0.000 0.560 170 Q N -0.505 119.395 119.800 0.167 0.000 2.281 170 Q HA 0.644 4.993 4.340 0.015 0.000 0.215 170 Q C 0.887 176.933 176.000 0.076 0.000 0.867 170 Q CA 0.766 56.648 55.803 0.132 0.000 0.940 170 Q CB -0.118 28.689 28.738 0.114 0.000 1.111 170 Q HN 0.690 nan 8.270 nan 0.000 0.513 171 A N 0.083 122.936 122.820 0.055 0.000 2.296 171 A HA 0.763 5.092 4.320 0.015 0.000 0.264 171 A C 1.765 179.365 177.584 0.028 0.000 1.097 171 A CA 0.296 52.351 52.037 0.030 0.000 0.811 171 A CB 0.055 19.062 19.000 0.012 0.000 1.072 171 A HN 0.977 nan 8.150 nan 0.000 0.495 172 A N -0.054 122.777 122.820 0.018 0.000 1.835 172 A HA -0.030 4.299 4.320 0.015 0.000 0.215 172 A C 0.960 178.551 177.584 0.012 0.000 1.199 172 A CA 2.019 54.066 52.037 0.016 0.000 0.615 172 A CB -0.459 18.547 19.000 0.010 0.000 0.838 172 A HN 0.768 nan 8.150 nan 0.000 0.444 173 D N -0.944 119.459 120.400 0.005 0.000 2.467 173 D HA 0.385 5.034 4.640 0.015 0.000 0.220 173 D C 0.769 177.064 176.300 -0.007 0.000 1.103 173 D CA -0.186 53.813 54.000 -0.001 0.000 0.886 173 D CB 0.877 41.674 40.800 -0.005 0.000 1.025 173 D HN 0.244 nan 8.370 nan 0.000 0.514 174 K N 2.000 122.396 120.400 -0.005 0.000 2.002 174 K HA -0.084 4.245 4.320 0.015 0.000 0.209 174 K C 1.983 178.561 176.600 -0.038 0.000 1.048 174 K CA 1.378 57.654 56.287 -0.017 0.000 0.930 174 K CB -0.020 32.475 32.500 -0.008 0.000 0.714 174 K HN 0.400 nan 8.250 nan 0.000 0.438 175 A N 1.579 124.383 122.820 -0.028 0.000 1.917 175 A HA -0.221 4.108 4.320 0.015 0.000 0.219 175 A C 2.401 179.961 177.584 -0.040 0.000 1.182 175 A CA 2.158 54.175 52.037 -0.033 0.000 0.633 175 A CB -1.015 17.974 19.000 -0.018 0.000 0.819 175 A HN 0.366 nan 8.150 nan 0.000 0.448 176 A N -1.501 121.301 122.820 -0.031 0.000 1.978 176 A HA -0.188 4.141 4.320 0.015 0.000 0.220 176 A C 2.392 179.951 177.584 -0.042 0.000 1.170 176 A CA 1.841 53.860 52.037 -0.031 0.000 0.636 176 A CB -1.196 17.792 19.000 -0.021 0.000 0.810 176 A HN 0.817 nan 8.150 nan 0.000 0.448 177 c N -1.726 116.843 118.600 -0.051 0.000 2.602 177 c HA 0.181 4.760 4.570 0.015 0.000 0.282 177 c C 2.363 176.389 174.090 -0.107 0.000 1.313 177 c CA 0.923 57.212 56.329 -0.067 0.000 1.699 177 c CB -1.191 41.283 42.510 -0.059 0.000 2.124 177 c HN 0.537 nan 8.230 nan 0.000 0.509 178 L N 1.104 122.246 121.223 -0.136 0.000 1.961 178 L HA -0.022 4.327 4.340 0.015 0.000 0.210 178 L C 2.337 179.097 176.870 -0.182 0.000 1.072 178 L CA 1.977 56.687 54.840 -0.216 0.000 0.749 178 L CB -1.232 40.674 42.059 -0.255 0.000 0.889 178 L HN 0.240 nan 8.230 nan 0.000 0.432 179 L N -0.096 121.055 121.223 -0.119 0.000 2.010 179 L HA -0.233 4.116 4.340 0.015 0.000 0.219 179 L C -0.168 176.655 176.870 -0.078 0.000 1.077 179 L CA 2.553 57.343 54.840 -0.082 0.000 0.773 179 L CB -2.573 39.458 42.059 -0.048 0.000 0.892 179 L HN 0.239 nan 8.230 nan 0.000 0.436 180 P HA -0.201 nan 4.420 nan 0.000 0.216 180 P C 1.310 178.564 177.300 -0.077 0.000 1.153 180 P CA 1.708 64.772 63.100 -0.060 0.000 0.858 180 P CB -0.129 31.540 31.700 -0.052 0.000 0.789 181 K N -0.721 119.610 120.400 -0.115 0.000 2.365 181 K HA 0.079 4.408 4.320 0.015 0.000 0.197 181 K C 1.934 178.425 176.600 -0.183 0.000 1.042 181 K CA 0.668 56.870 56.287 -0.142 0.000 0.987 181 K CB -0.751 31.650 32.500 -0.166 0.000 0.779 181 K HN 0.172 nan 8.250 nan 0.000 0.484 182 L N 1.562 122.682 121.223 -0.171 0.000 2.156 182 L HA -0.120 4.229 4.340 0.015 0.000 0.208 182 L C 1.419 178.254 176.870 -0.058 0.000 1.095 182 L CA 1.042 55.803 54.840 -0.132 0.000 0.770 182 L CB -0.343 41.673 42.059 -0.073 0.000 0.914 182 L HN 0.187 nan 8.230 nan 0.000 0.439 183 D N -0.444 119.926 120.400 -0.049 0.000 2.123 183 D HA -0.147 4.502 4.640 0.015 0.000 0.200 183 D C 2.237 178.530 176.300 -0.012 0.000 0.976 183 D CA 0.820 54.810 54.000 -0.017 0.000 0.831 183 D CB 0.005 40.797 40.800 -0.013 0.000 0.974 183 D HN 0.075 nan 8.370 nan 0.000 0.469 184 E N 0.048 120.230 120.200 -0.029 0.000 2.051 184 E HA -0.122 4.237 4.350 0.015 0.000 0.192 184 E C 2.197 178.810 176.600 0.020 0.000 0.991 184 E CA 0.373 56.770 56.400 -0.006 0.000 0.799 184 E CB -0.468 29.220 29.700 -0.020 0.000 0.748 184 E HN 0.183 nan 8.360 nan 0.000 0.449 185 L N 0.566 121.767 121.223 -0.037 0.000 2.083 185 L HA -0.038 4.311 4.340 0.015 0.000 0.209 185 L C 2.485 179.389 176.870 0.057 0.000 1.083 185 L CA 1.719 56.553 54.840 -0.010 0.000 0.752 185 L CB -0.826 41.004 42.059 -0.381 0.000 0.899 185 L HN 0.126 nan 8.230 nan 0.000 0.433 186 R N -0.281 120.247 120.500 0.046 0.000 2.070 186 R HA -0.158 4.191 4.340 0.015 0.000 0.233 186 R C 1.868 178.184 176.300 0.026 0.000 1.137 186 R CA 1.750 57.874 56.100 0.040 0.000 0.945 186 R CB -0.222 30.104 30.300 0.042 0.000 0.845 186 R HN 0.333 nan 8.270 nan 0.000 0.430 187 D N 0.369 120.794 120.400 0.043 0.000 2.104 187 D HA -0.191 4.458 4.640 0.015 0.000 0.194 187 D C 1.752 178.114 176.300 0.103 0.000 0.994 187 D CA 1.265 55.300 54.000 0.057 0.000 0.830 187 D CB -0.233 40.593 40.800 0.043 0.000 0.959 187 D HN 0.392 nan 8.370 nan 0.000 0.452 188 E N 0.006 120.294 120.200 0.147 0.000 2.058 188 E HA -0.136 4.223 4.350 0.015 0.000 0.194 188 E C 2.169 178.918 176.600 0.250 0.000 0.997 188 E CA 1.292 57.853 56.400 0.268 0.000 0.801 188 E CB -0.269 29.659 29.700 0.381 0.000 0.746 188 E HN 0.282 nan 8.360 nan 0.000 0.450 189 G N 0.888 109.675 108.800 -0.021 0.000 2.418 189 G HA2 -0.270 3.699 3.960 0.015 0.000 0.217 189 G HA3 -0.270 3.699 3.960 0.015 0.000 0.217 189 G C 1.432 176.288 174.900 -0.073 0.000 1.158 189 G CA 0.774 45.640 45.100 -0.390 0.000 0.771 189 G HN 0.156 nan 8.290 nan 0.000 0.545 190 K N 0.572 120.968 120.400 -0.007 0.000 2.097 190 K HA 0.061 4.390 4.320 0.015 0.000 0.205 190 K C 2.947 179.620 176.600 0.122 0.000 1.050 190 K CA 0.894 57.215 56.287 0.057 0.000 0.938 190 K CB -0.186 32.347 32.500 0.055 0.000 0.718 190 K HN 0.277 nan 8.250 nan 0.000 0.442 191 A N 1.211 124.121 122.820 0.150 0.000 1.858 191 A HA -0.194 4.135 4.320 0.015 0.000 0.216 191 A C 2.279 179.974 177.584 0.184 0.000 1.190 191 A CA 2.094 54.240 52.037 0.181 0.000 0.617 191 A CB -0.804 18.341 19.000 0.241 0.000 0.827 191 A HN 0.298 nan 8.150 nan 0.000 0.443 192 S N -0.522 115.322 115.700 0.240 0.000 2.359 192 S HA -0.192 4.287 4.470 0.015 0.000 0.224 192 S C 2.356 177.054 174.600 0.163 0.000 1.035 192 S CA 2.200 60.544 58.200 0.241 0.000 1.018 192 S CB -0.578 62.880 63.200 0.431 0.000 0.876 192 S HN 0.669 nan 8.310 nan 0.000 0.448 193 S N 0.766 116.624 115.700 0.263 0.000 2.359 193 S HA -0.062 4.417 4.470 0.015 0.000 0.224 193 S C 2.104 176.836 174.600 0.219 0.000 1.035 193 S CA 1.654 60.048 58.200 0.325 0.000 1.018 193 S CB -0.919 62.505 63.200 0.373 0.000 0.876 193 S HN 0.744 nan 8.310 nan 0.000 0.448 194 A N 1.306 124.217 122.820 0.152 0.000 1.898 194 A HA -0.032 4.297 4.320 0.015 0.000 0.216 194 A C 2.146 179.761 177.584 0.051 0.000 1.181 194 A CA 1.490 53.578 52.037 0.084 0.000 0.620 194 A CB -0.576 18.470 19.000 0.077 0.000 0.819 194 A HN 0.630 nan 8.150 nan 0.000 0.442 195 K N -0.663 119.776 120.400 0.065 0.000 2.074 195 K HA -0.238 4.091 4.320 0.015 0.000 0.209 195 K C 2.354 178.968 176.600 0.024 0.000 1.048 195 K CA 1.815 58.125 56.287 0.038 0.000 0.926 195 K CB -0.208 32.328 32.500 0.060 0.000 0.713 195 K HN 0.611 nan 8.250 nan 0.000 0.444 196 Q N 0.454 120.274 119.800 0.033 0.000 2.050 196 Q HA -0.142 4.207 4.340 0.015 0.000 0.202 196 Q C 2.105 178.106 176.000 0.002 0.000 0.980 196 Q CA 1.467 57.283 55.803 0.021 0.000 0.840 196 Q CB 0.110 28.858 28.738 0.017 0.000 0.898 196 Q HN 0.250 nan 8.270 nan 0.000 0.424 197 R N -0.188 120.291 120.500 -0.035 0.000 2.115 197 R HA -0.116 4.233 4.340 0.015 0.000 0.226 197 R C 2.289 178.555 176.300 -0.057 0.000 1.100 197 R CA 0.765 56.801 56.100 -0.105 0.000 0.980 197 R CB -0.320 29.868 30.300 -0.186 0.000 0.875 197 R HN 0.201 nan 8.270 nan 0.000 0.445 198 L N 1.844 123.044 121.223 -0.039 0.000 1.994 198 L HA -0.180 4.169 4.340 0.015 0.000 0.208 198 L C 1.707 178.544 176.870 -0.055 0.000 1.071 198 L CA 1.888 56.700 54.840 -0.047 0.000 0.745 198 L CB -0.351 41.672 42.059 -0.061 0.000 0.892 198 L HN -0.047 nan 8.230 nan 0.000 0.431 199 K N -1.143 119.234 120.400 -0.038 0.000 2.057 199 K HA -0.168 4.161 4.320 0.015 0.000 0.207 199 K C 2.119 178.733 176.600 0.024 0.000 1.049 199 K CA 1.685 57.970 56.287 -0.004 0.000 0.931 199 K CB -0.586 31.991 32.500 0.128 0.000 0.714 199 K HN 0.454 nan 8.250 nan 0.000 0.440 200 c N 0.576 119.185 118.600 0.014 0.000 2.446 200 c HA -0.044 4.535 4.570 0.015 0.000 0.277 200 c C 2.941 177.024 174.090 -0.012 0.000 1.275 200 c CA 0.748 57.072 56.329 -0.008 0.000 1.727 200 c CB -0.861 41.639 42.510 -0.017 0.000 2.010 200 c HN 0.544 nan 8.230 nan 0.000 0.486 201 A N 0.638 123.453 122.820 -0.008 0.000 1.902 201 A HA -0.150 4.179 4.320 0.015 0.000 0.217 201 A C 2.253 179.882 177.584 0.076 0.000 1.181 201 A CA 2.306 54.351 52.037 0.013 0.000 0.623 201 A CB -0.784 18.222 19.000 0.010 0.000 0.818 201 A HN 0.560 nan 8.150 nan 0.000 0.443 202 S N -0.213 115.547 115.700 0.098 0.000 2.356 202 S HA -0.137 4.342 4.470 0.015 0.000 0.223 202 S C 1.889 176.622 174.600 0.221 0.000 1.032 202 S CA 1.298 59.629 58.200 0.218 0.000 1.005 202 S CB -0.558 62.644 63.200 0.003 0.000 0.867 202 S HN 0.516 nan 8.310 nan 0.000 0.449 203 L N 1.290 122.560 121.223 0.078 0.000 1.990 203 L HA -0.309 4.040 4.340 0.015 0.000 0.213 203 L C 3.227 180.109 176.870 0.020 0.000 1.072 203 L CA 2.271 57.105 54.840 -0.010 0.000 0.755 203 L CB -1.065 40.872 42.059 -0.203 0.000 0.889 203 L HN 0.544 nan 8.230 nan 0.000 0.432 204 Q N 0.088 119.891 119.800 0.006 0.000 1.967 204 Q HA -0.284 4.065 4.340 0.015 0.000 0.202 204 Q C 2.155 178.132 176.000 -0.037 0.000 0.985 204 Q CA 2.049 57.843 55.803 -0.015 0.000 0.839 204 Q CB -0.749 nan 28.738 nan 0.000 0.906 204 Q HN 0.535 nan 8.270 nan 0.000 0.423 205 K N -0.861 119.503 120.400 -0.060 0.000 2.026 205 K HA -0.044 4.285 4.320 0.015 0.000 0.208 205 K C 1.804 178.136 176.600 -0.447 0.000 1.048 205 K CA 1.635 57.748 56.287 -0.289 0.000 0.929 205 K CB -0.145 32.093 32.500 -0.436 0.000 0.713 205 K HN 0.531 nan 8.250 nan 0.000 0.439 206 F N 0.017 119.970 119.950 0.004 0.000 2.746 206 F HA 0.242 4.777 4.527 0.014 0.000 0.297 206 F C 1.041 176.862 175.800 0.035 0.000 1.113 206 F CA 0.234 58.247 58.000 0.020 0.000 1.367 206 F CB 0.512 39.526 39.000 0.024 0.000 1.111 206 F HN 0.121 nan 8.300 nan 0.000 0.590 207 G N 1.089 109.986 108.800 0.162 0.000 2.663 207 G HA2 -0.206 3.763 3.960 0.015 0.000 0.686 207 G HA3 -0.206 3.763 3.960 0.015 0.000 0.686 207 G C 0.487 175.479 174.900 0.153 0.000 1.246 207 G CA -0.167 45.005 45.100 0.120 0.000 0.795 207 G HN 0.355 nan 8.290 nan 0.000 0.627 208 E N 0.229 120.497 120.200 0.114 0.000 2.268 208 E HA -0.113 4.246 4.350 0.015 0.000 0.195 208 E C 2.158 178.878 176.600 0.201 0.000 0.995 208 E CA 1.072 57.561 56.400 0.148 0.000 0.836 208 E CB -0.032 29.718 29.700 0.083 0.000 0.763 208 E HN 0.544 nan 8.360 nan 0.000 0.491 209 R N 0.396 120.991 120.500 0.158 0.000 2.062 209 R HA -0.092 4.257 4.340 0.015 0.000 0.231 209 R C 2.330 178.726 176.300 0.161 0.000 1.136 209 R CA 1.380 57.568 56.100 0.147 0.000 0.948 209 R CB -0.440 29.933 30.300 0.122 0.000 0.845 209 R HN 0.264 nan 8.270 nan 0.000 0.430 210 A N 0.563 123.487 122.820 0.173 0.000 1.908 210 A HA -0.218 4.111 4.320 0.015 0.000 0.218 210 A C 2.033 179.716 177.584 0.164 0.000 1.181 210 A CA 1.452 53.582 52.037 0.156 0.000 0.627 210 A CB -0.844 18.259 19.000 0.170 0.000 0.818 210 A HN 0.501 nan 8.150 nan 0.000 0.445 211 F N 0.658 120.650 119.950 0.069 0.000 2.095 211 F HA -0.172 4.364 4.527 0.015 0.000 0.298 211 F C 2.161 178.026 175.800 0.108 0.000 1.104 211 F CA 2.266 60.296 58.000 0.049 0.000 1.232 211 F CB -0.218 38.778 39.000 -0.007 0.000 0.987 211 F HN 0.126 nan 8.300 nan 0.000 0.475 212 K N 0.064 120.567 120.400 0.171 0.000 2.103 212 K HA -0.170 4.159 4.320 0.015 0.000 0.207 212 K C 2.271 178.878 176.600 0.010 0.000 1.048 212 K CA 1.197 57.533 56.287 0.081 0.000 0.930 212 K CB -0.504 32.081 32.500 0.142 0.000 0.716 212 K HN 0.385 nan 8.250 nan 0.000 0.444 213 A N 1.366 124.216 122.820 0.050 0.000 1.873 213 A HA -0.187 4.142 4.320 0.015 0.000 0.215 213 A C 1.915 179.487 177.584 -0.020 0.000 1.186 213 A CA 1.195 53.257 52.037 0.041 0.000 0.616 213 A CB -0.913 18.130 19.000 0.072 0.000 0.823 213 A HN 0.649 nan 8.150 nan 0.000 0.442 214 W N 1.014 122.180 121.300 -0.223 0.000 2.358 214 W HA -0.159 4.508 4.660 0.012 0.000 0.303 214 W C 2.083 178.400 176.519 -0.337 0.000 1.208 214 W CA 2.155 59.328 57.345 -0.288 0.000 1.274 214 W CB -0.525 28.718 29.460 -0.361 0.000 1.138 214 W HN 0.400 nan 8.180 nan 0.000 0.515 215 A N 0.592 123.243 122.820 -0.281 0.000 1.930 215 A HA -0.116 4.213 4.320 0.015 0.000 0.217 215 A C 2.222 179.660 177.584 -0.244 0.000 1.175 215 A CA 2.042 53.886 52.037 -0.321 0.000 0.627 215 A CB -1.068 17.737 19.000 -0.325 0.000 0.815 215 A HN 0.131 nan 8.150 nan 0.000 0.443 216 V N -0.159 119.663 119.914 -0.153 0.000 2.261 216 V HA -0.252 3.877 4.120 0.015 0.000 0.246 216 V C 3.080 179.110 176.094 -0.108 0.000 1.047 216 V CA 1.993 64.257 62.300 -0.060 0.000 1.015 216 V CB -1.179 30.674 31.823 0.049 0.000 0.642 216 V HN 0.621 nan 8.190 nan 0.000 0.446 217 A N 0.139 122.837 122.820 -0.203 0.000 1.865 217 A HA -0.290 4.039 4.320 0.015 0.000 0.217 217 A C 2.293 179.662 177.584 -0.357 0.000 1.191 217 A CA 2.367 54.243 52.037 -0.269 0.000 0.623 217 A CB -0.631 18.161 19.000 -0.346 0.000 0.826 217 A HN 0.437 nan 8.150 nan 0.000 0.444 218 R N -0.019 120.158 120.500 -0.538 0.000 2.083 218 R HA -0.052 4.297 4.340 0.015 0.000 0.237 218 R C 1.961 178.020 176.300 -0.401 0.000 1.137 218 R CA 1.840 57.611 56.100 -0.548 0.000 0.951 218 R CB -1.002 28.879 30.300 -0.698 0.000 0.851 218 R HN 0.546 nan 8.270 nan 0.000 0.434 219 L N -0.411 120.618 121.223 -0.323 0.000 2.093 219 L HA -0.121 4.228 4.340 0.015 0.000 0.208 219 L C 2.276 179.004 176.870 -0.237 0.000 1.085 219 L CA 1.539 56.191 54.840 -0.314 0.000 0.755 219 L CB -0.363 41.626 42.059 -0.115 0.000 0.904 219 L HN 0.190 nan 8.230 nan 0.000 0.435 220 S N -0.694 114.947 115.700 -0.098 0.000 2.382 220 S HA -0.213 4.266 4.470 0.015 0.000 0.228 220 S C 1.904 176.428 174.600 -0.127 0.000 1.027 220 S CA 1.119 59.314 58.200 -0.008 0.000 0.991 220 S CB -0.149 63.080 63.200 0.048 0.000 0.823 220 S HN 0.452 nan 8.310 nan 0.000 0.469 221 Q N 0.369 120.043 119.800 -0.209 0.000 2.084 221 Q HA -0.015 4.334 4.340 0.015 0.000 0.202 221 Q C 2.416 178.289 176.000 -0.211 0.000 0.978 221 Q CA 0.858 56.533 55.803 -0.214 0.000 0.844 221 Q CB -0.088 28.506 28.738 -0.239 0.000 0.898 221 Q HN 0.320 nan 8.270 nan 0.000 0.426 222 R N -0.068 120.235 120.500 -0.328 0.000 2.073 222 R HA -0.007 4.342 4.340 0.015 0.000 0.229 222 R C 0.676 176.895 176.300 -0.135 0.000 1.120 222 R CA 0.936 56.793 56.100 -0.404 0.000 0.967 222 R CB 0.050 29.809 30.300 -0.902 0.000 0.862 222 R HN 0.258 nan 8.270 nan 0.000 0.436 223 F N 1.821 121.751 119.950 -0.033 0.000 2.664 223 F HA 0.265 4.801 4.527 0.016 0.000 0.322 223 F C -1.339 174.466 175.800 0.010 0.000 1.324 223 F CA -2.093 55.903 58.000 -0.006 0.000 1.154 223 F CB 1.037 40.046 39.000 0.016 0.000 1.236 223 F HN -0.082 nan 8.300 nan 0.000 0.532 224 P HA -0.187 nan 4.420 nan 0.000 0.221 224 P C 1.161 178.498 177.300 0.062 0.000 1.145 224 P CA 1.283 64.396 63.100 0.022 0.000 0.795 224 P CB 0.335 31.999 31.700 -0.060 0.000 0.775 225 K N -0.070 120.387 120.400 0.094 0.000 2.243 225 K HA 0.188 4.517 4.320 0.015 0.000 0.201 225 K C 1.208 177.880 176.600 0.120 0.000 1.051 225 K CA 0.263 56.597 56.287 0.078 0.000 0.970 225 K CB -0.647 31.876 32.500 0.039 0.000 0.755 225 K HN 0.065 nan 8.250 nan 0.000 0.465 226 A N 1.610 124.524 122.820 0.158 0.000 2.520 226 A HA 0.004 4.333 4.320 0.015 0.000 0.235 226 A C -0.276 177.440 177.584 0.220 0.000 1.065 226 A CA 0.106 52.230 52.037 0.146 0.000 0.764 226 A CB 0.031 19.126 19.000 0.158 0.000 1.002 226 A HN 0.274 nan 8.150 nan 0.000 0.502 227 E N 0.120 120.388 120.200 0.113 0.000 2.345 227 E HA 0.216 4.575 4.350 0.015 0.000 0.259 227 E C 0.235 176.752 176.600 -0.138 0.000 1.117 227 E CA -0.385 56.062 56.400 0.079 0.000 0.913 227 E CB 0.482 30.216 29.700 0.056 0.000 1.057 227 E HN 0.640 nan 8.360 nan 0.000 0.432 228 F N 1.887 121.508 119.950 -0.547 0.000 2.161 228 F HA -0.200 4.336 4.527 0.015 0.000 0.300 228 F C 1.938 177.559 175.800 -0.299 0.000 1.089 228 F CA 1.817 59.358 58.000 -0.766 0.000 1.282 228 F CB -0.221 38.362 39.000 -0.695 0.000 1.010 228 F HN 0.554 nan 8.300 nan 0.000 0.485 229 A N -0.351 122.346 122.820 -0.205 0.000 1.933 229 A HA -0.199 4.130 4.320 0.015 0.000 0.218 229 A C 2.077 179.539 177.584 -0.203 0.000 1.175 229 A CA 1.757 53.679 52.037 -0.192 0.000 0.628 229 A CB -0.828 18.151 19.000 -0.034 0.000 0.814 229 A HN 0.426 nan 8.150 nan 0.000 0.444 230 E N -0.173 119.948 120.200 -0.131 0.000 2.072 230 E HA -0.101 4.258 4.350 0.015 0.000 0.191 230 E C 1.849 178.405 176.600 -0.074 0.000 0.985 230 E CA 1.418 57.788 56.400 -0.050 0.000 0.801 230 E CB -0.347 29.352 29.700 -0.002 0.000 0.750 230 E HN 0.238 nan 8.360 nan 0.000 0.452 231 V N 0.219 120.035 119.914 -0.163 0.000 2.427 231 V HA -0.217 3.912 4.120 0.015 0.000 0.248 231 V C 2.176 178.125 176.094 -0.241 0.000 1.051 231 V CA 1.920 64.137 62.300 -0.138 0.000 1.048 231 V CB -0.436 31.302 31.823 -0.142 0.000 0.666 231 V HN 0.240 nan 8.190 nan 0.000 0.456 232 S N -0.729 114.691 115.700 -0.468 0.000 2.406 232 S HA -0.143 4.336 4.470 0.015 0.000 0.228 232 S C 2.019 176.503 174.600 -0.192 0.000 1.020 232 S CA 0.911 58.869 58.200 -0.404 0.000 0.965 232 S CB -0.216 62.636 63.200 -0.580 0.000 0.798 232 S HN 0.451 nan 8.310 nan 0.000 0.488 233 K N 1.861 122.164 120.400 -0.162 0.000 1.985 233 K HA -0.022 4.307 4.320 0.015 0.000 0.210 233 K C 1.994 178.546 176.600 -0.079 0.000 1.047 233 K CA 1.265 57.486 56.287 -0.110 0.000 0.932 233 K CB -0.663 31.785 32.500 -0.086 0.000 0.716 233 K HN 0.347 nan 8.250 nan 0.000 0.439 234 L N 0.724 121.933 121.223 -0.022 0.000 2.042 234 L HA -0.191 4.158 4.340 0.015 0.000 0.210 234 L C 2.575 179.473 176.870 0.047 0.000 1.076 234 L CA 0.849 55.717 54.840 0.046 0.000 0.749 234 L CB -0.532 41.610 42.059 0.138 0.000 0.893 234 L HN -0.050 nan 8.230 nan 0.000 0.432 235 V N -0.470 119.451 119.914 0.012 0.000 2.343 235 V HA -0.297 3.832 4.120 0.015 0.000 0.247 235 V C 2.581 178.718 176.094 0.071 0.000 1.051 235 V CA 2.384 64.703 62.300 0.032 0.000 1.036 235 V CB -0.660 31.155 31.823 -0.013 0.000 0.654 235 V HN 0.486 nan 8.190 nan 0.000 0.451 236 T N -0.193 114.376 114.554 0.025 0.000 2.622 236 T HA -0.215 4.144 4.350 0.015 0.000 0.266 236 T C 1.654 176.380 174.700 0.044 0.000 1.047 236 T CA 1.921 64.040 62.100 0.031 0.000 1.159 236 T CB -0.434 68.427 68.868 -0.013 0.000 0.863 236 T HN 0.485 nan 8.240 nan 0.000 0.422 237 D N 0.954 121.362 120.400 0.014 0.000 2.117 237 D HA -0.026 4.623 4.640 0.015 0.000 0.197 237 D C 2.057 178.411 176.300 0.091 0.000 0.987 237 D CA 0.466 54.477 54.000 0.019 0.000 0.829 237 D CB -0.535 40.245 40.800 -0.033 0.000 0.961 237 D HN 0.200 nan 8.370 nan 0.000 0.460 238 L N 0.692 122.000 121.223 0.142 0.000 2.127 238 L HA -0.168 4.181 4.340 0.015 0.000 0.211 238 L C 1.891 178.970 176.870 0.348 0.000 1.089 238 L CA 1.314 56.307 54.840 0.256 0.000 0.757 238 L CB -0.357 41.851 42.059 0.249 0.000 0.899 238 L HN 0.091 nan 8.230 nan 0.000 0.434 239 T N -1.293 113.428 114.554 0.278 0.000 2.904 239 T HA -0.169 4.190 4.350 0.015 0.000 0.267 239 T C 1.994 176.733 174.700 0.065 0.000 1.059 239 T CA 1.369 63.599 62.100 0.217 0.000 1.137 239 T CB 0.002 69.005 68.868 0.224 0.000 0.879 239 T HN 0.195 nan 8.240 nan 0.000 0.467 240 K N 0.933 121.375 120.400 0.070 0.000 2.155 240 K HA 0.040 4.369 4.320 0.015 0.000 0.203 240 K C 2.297 178.912 176.600 0.025 0.000 1.052 240 K CA 0.698 57.000 56.287 0.025 0.000 0.948 240 K CB -0.898 31.613 32.500 0.017 0.000 0.728 240 K HN 0.329 nan 8.250 nan 0.000 0.448 241 V N 0.987 120.938 119.914 0.063 0.000 2.307 241 V HA -0.194 3.935 4.120 0.015 0.000 0.245 241 V C 2.562 178.638 176.094 -0.030 0.000 1.045 241 V CA 2.131 64.444 62.300 0.023 0.000 1.024 241 V CB -0.745 31.102 31.823 0.040 0.000 0.651 241 V HN 0.632 nan 8.190 nan 0.000 0.449 242 H N -0.249 118.783 119.070 -0.064 0.000 2.387 242 H HA -0.133 4.433 4.556 0.016 0.000 0.299 242 H C 2.493 177.729 175.328 -0.155 0.000 1.090 242 H CA 1.935 57.901 56.048 -0.135 0.000 1.332 242 H CB -0.121 29.471 29.762 -0.283 0.000 1.386 242 H HN 0.405 nan 8.280 nan 0.000 0.516 243 T N 0.185 114.710 114.554 -0.049 0.000 2.674 243 T HA -0.197 4.162 4.350 0.015 0.000 0.265 243 T C 2.324 177.015 174.700 -0.015 0.000 1.039 243 T CA 2.060 64.124 62.100 -0.060 0.000 1.150 243 T CB -0.193 68.631 68.868 -0.072 0.000 0.864 243 T HN 0.626 nan 8.240 nan 0.000 0.427 244 E N 0.453 120.645 120.200 -0.014 0.000 2.072 244 E HA -0.126 4.233 4.350 0.015 0.000 0.191 244 E C 2.425 179.064 176.600 0.065 0.000 0.985 244 E CA 1.252 57.667 56.400 0.025 0.000 0.801 244 E CB -1.529 28.180 29.700 0.015 0.000 0.750 244 E HN 0.769 nan 8.360 nan 0.000 0.452 245 c N 0.213 118.810 118.600 -0.006 0.000 2.419 245 c HA 0.011 4.590 4.570 0.015 0.000 0.281 245 c C 2.932 177.028 174.090 0.011 0.000 1.336 245 c CA 0.634 56.947 56.329 -0.027 0.000 1.770 245 c CB -1.668 40.738 42.510 -0.174 0.000 1.929 245 c HN 0.725 nan 8.230 nan 0.000 0.509 246 c N -1.308 117.301 118.600 0.014 0.000 2.467 246 c HA -0.083 4.496 4.570 0.015 0.000 0.279 246 c C 2.639 176.777 174.090 0.079 0.000 1.347 246 c CA 0.590 56.938 56.329 0.031 0.000 1.748 246 c CB -1.696 40.817 42.510 0.006 0.000 1.977 246 c HN 0.686 nan 8.230 nan 0.000 0.501 247 H N 0.371 119.441 119.070 -0.000 0.000 2.489 247 H HA -0.048 4.517 4.556 0.015 0.000 0.295 247 H C 1.985 177.337 175.328 0.039 0.000 1.082 247 H CA 1.562 57.620 56.048 0.017 0.000 1.295 247 H CB -0.058 29.717 29.762 0.022 0.000 1.380 247 H HN 0.574 nan 8.280 nan 0.000 0.548 248 G N 0.707 109.552 108.800 0.075 0.000 2.213 248 G HA2 -0.244 3.725 3.960 0.015 0.000 0.226 248 G HA3 -0.244 3.725 3.960 0.015 0.000 0.226 248 G C 0.171 175.122 174.900 0.086 0.000 0.992 248 G CA 0.263 45.386 45.100 0.037 0.000 0.632 248 G HN 0.516 nan 8.290 nan 0.000 0.511 249 D N 1.492 121.991 120.400 0.166 0.000 2.398 249 D HA 0.254 4.903 4.640 0.015 0.000 0.250 249 D C 1.845 178.237 176.300 0.154 0.000 1.287 249 D CA -0.069 54.058 54.000 0.212 0.000 0.992 249 D CB 0.497 41.476 40.800 0.297 0.000 1.071 249 D HN 0.230 nan 8.370 nan 0.000 0.514 250 L N 5.385 126.667 121.223 0.099 0.000 1.997 250 L HA -0.254 4.095 4.340 0.015 0.000 0.216 250 L C 1.948 178.832 176.870 0.025 0.000 1.074 250 L CA 1.846 56.715 54.840 0.048 0.000 0.763 250 L CB -0.558 41.460 42.059 -0.069 0.000 0.890 250 L HN 0.504 nan 8.230 nan 0.000 0.434 251 L N -0.748 120.430 121.223 -0.076 0.000 2.012 251 L HA -0.198 4.151 4.340 0.015 0.000 0.210 251 L C 2.732 179.641 176.870 0.065 0.000 1.073 251 L CA 1.462 56.238 54.840 -0.107 0.000 0.748 251 L CB -0.917 40.873 42.059 -0.448 0.000 0.891 251 L HN 0.346 nan 8.230 nan 0.000 0.431 252 E N -0.446 119.857 120.200 0.170 0.000 2.051 252 E HA -0.244 4.115 4.350 0.015 0.000 0.192 252 E C 2.284 178.953 176.600 0.115 0.000 0.991 252 E CA 1.501 58.003 56.400 0.170 0.000 0.799 252 E CB -0.771 29.035 29.700 0.178 0.000 0.748 252 E HN 0.544 nan 8.360 nan 0.000 0.449 253 c N 1.196 119.865 118.600 0.115 0.000 2.398 253 c HA -0.127 4.452 4.570 0.015 0.000 0.276 253 c C 2.920 177.071 174.090 0.102 0.000 1.222 253 c CA 1.587 57.966 56.329 0.083 0.000 1.746 253 c CB -1.030 41.544 42.510 0.106 0.000 2.039 253 c HN 0.471 nan 8.230 nan 0.000 0.470 254 A N 0.096 123.029 122.820 0.189 0.000 1.902 254 A HA -0.154 4.175 4.320 0.015 0.000 0.217 254 A C 1.907 179.570 177.584 0.132 0.000 1.181 254 A CA 2.222 54.388 52.037 0.216 0.000 0.623 254 A CB -0.743 18.358 19.000 0.168 0.000 0.818 254 A HN 0.671 nan 8.150 nan 0.000 0.443 255 D N 0.262 120.725 120.400 0.106 0.000 2.097 255 D HA -0.117 4.532 4.640 0.015 0.000 0.195 255 D C 1.362 177.713 176.300 0.084 0.000 0.989 255 D CA 1.398 55.456 54.000 0.097 0.000 0.827 255 D CB -0.407 40.454 40.800 0.101 0.000 0.966 255 D HN 0.373 nan 8.370 nan 0.000 0.456 256 D N 0.420 120.862 120.400 0.070 0.000 2.117 256 D HA -0.093 4.556 4.640 0.015 0.000 0.197 256 D C 2.188 178.518 176.300 0.050 0.000 0.987 256 D CA 0.647 54.678 54.000 0.051 0.000 0.829 256 D CB -0.127 40.693 40.800 0.033 0.000 0.961 256 D HN 0.210 nan 8.370 nan 0.000 0.460 257 R N 0.666 121.190 120.500 0.040 0.000 2.081 257 R HA -0.025 4.324 4.340 0.015 0.000 0.235 257 R C 2.327 178.678 176.300 0.086 0.000 1.131 257 R CA 1.235 57.359 56.100 0.039 0.000 0.960 257 R CB -0.304 29.991 30.300 -0.008 0.000 0.856 257 R HN 0.103 nan 8.270 nan 0.000 0.436 258 A N 1.565 124.446 122.820 0.102 0.000 1.877 258 A HA -0.207 4.122 4.320 0.015 0.000 0.216 258 A C 1.644 179.291 177.584 0.104 0.000 1.186 258 A CA 1.800 53.902 52.037 0.108 0.000 0.620 258 A CB -0.462 18.603 19.000 0.107 0.000 0.822 258 A HN 0.167 nan 8.150 nan 0.000 0.443 259 D N -0.517 119.941 120.400 0.097 0.000 2.123 259 D HA -0.143 4.506 4.640 0.015 0.000 0.196 259 D C 1.830 178.205 176.300 0.124 0.000 0.992 259 D CA 1.321 55.381 54.000 0.100 0.000 0.833 259 D CB -0.344 40.504 40.800 0.079 0.000 0.954 259 D HN 0.322 nan 8.370 nan 0.000 0.455 260 L N 0.924 122.215 121.223 0.113 0.000 2.027 260 L HA -0.035 4.314 4.340 0.015 0.000 0.206 260 L C 2.148 179.124 176.870 0.175 0.000 1.074 260 L CA 1.821 56.747 54.840 0.143 0.000 0.745 260 L CB -0.991 41.136 42.059 0.113 0.000 0.898 260 L HN -0.031 nan 8.230 nan 0.000 0.433 261 A N -0.806 122.094 122.820 0.133 0.000 1.933 261 A HA -0.240 4.089 4.320 0.015 0.000 0.218 261 A C 2.522 180.162 177.584 0.092 0.000 1.175 261 A CA 2.021 54.125 52.037 0.112 0.000 0.628 261 A CB -0.753 18.310 19.000 0.105 0.000 0.814 261 A HN 0.366 nan 8.150 nan 0.000 0.444 262 K N -1.291 119.172 120.400 0.104 0.000 2.026 262 K HA -0.188 4.141 4.320 0.015 0.000 0.208 262 K C 1.950 178.594 176.600 0.073 0.000 1.048 262 K CA 1.727 58.063 56.287 0.082 0.000 0.929 262 K CB -1.117 31.440 32.500 0.096 0.000 0.713 262 K HN 0.705 nan 8.250 nan 0.000 0.439 263 Y N 0.995 121.308 120.300 0.021 0.000 2.053 263 Y HA -0.141 4.418 4.550 0.015 0.000 0.277 263 Y C 2.040 177.934 175.900 -0.011 0.000 1.159 263 Y CA 2.215 60.320 58.100 0.008 0.000 1.125 263 Y CB -0.440 38.029 38.460 0.014 0.000 0.969 263 Y HN 0.174 nan 8.280 nan 0.000 0.492 264 I N -0.850 119.690 120.570 -0.049 0.000 2.194 264 I HA -0.427 3.752 4.170 0.015 0.000 0.246 264 I C 2.496 178.487 176.117 -0.211 0.000 1.093 264 I CA 1.491 62.694 61.300 -0.161 0.000 1.355 264 I CB -0.701 37.299 38.000 -0.000 0.000 1.046 264 I HN 0.382 nan 8.210 nan 0.000 0.413 265 c N 0.349 118.876 118.600 -0.121 0.000 2.440 265 c HA -0.120 4.459 4.570 0.015 0.000 0.278 265 c C 2.633 176.644 174.090 -0.132 0.000 1.295 265 c CA 0.650 56.918 56.329 -0.102 0.000 1.738 265 c CB -0.978 41.506 42.510 -0.043 0.000 1.987 265 c HN 0.479 nan 8.230 nan 0.000 0.492 266 E N 0.518 120.621 120.200 -0.163 0.000 2.204 266 E HA -0.076 4.283 4.350 0.015 0.000 0.194 266 E C 0.989 177.461 176.600 -0.214 0.000 0.989 266 E CA 0.723 57.028 56.400 -0.159 0.000 0.824 266 E CB -0.080 29.540 29.700 -0.134 0.000 0.756 266 E HN 0.714 nan 8.360 nan 0.000 0.477 267 N N 0.526 119.025 118.700 -0.334 0.000 2.328 267 N HA 0.014 4.763 4.740 0.015 0.000 0.247 267 N C 0.876 176.235 175.510 -0.252 0.000 1.165 267 N CA -0.190 52.673 53.050 -0.312 0.000 0.873 267 N CB 0.529 38.737 38.487 -0.465 0.000 1.125 267 N HN 0.139 nan 8.380 nan 0.000 0.513 268 Q N 1.641 121.316 119.800 -0.208 0.000 2.012 268 Q HA -0.232 4.117 4.340 0.015 0.000 0.211 268 Q C 0.642 176.545 176.000 -0.162 0.000 1.009 268 Q CA 1.919 57.613 55.803 -0.181 0.000 0.866 268 Q CB 0.100 28.761 28.738 -0.128 0.000 0.945 268 Q HN 0.315 nan 8.270 nan 0.000 0.414 269 D N -0.444 119.884 120.400 -0.120 0.000 2.354 269 D HA -0.095 4.554 4.640 0.015 0.000 0.216 269 D C 1.362 177.607 176.300 -0.092 0.000 0.970 269 D CA 0.858 54.803 54.000 -0.092 0.000 0.905 269 D CB -0.124 40.636 40.800 -0.067 0.000 0.903 269 D HN 0.100 nan 8.370 nan 0.000 0.508 270 S N -0.956 114.673 115.700 -0.117 0.000 2.556 270 S HA 0.201 4.680 4.470 0.015 0.000 0.216 270 S C 1.453 175.982 174.600 -0.120 0.000 0.970 270 S CA -0.310 57.832 58.200 -0.096 0.000 0.912 270 S CB 0.225 63.370 63.200 -0.092 0.000 0.790 270 S HN 0.147 nan 8.310 nan 0.000 0.504 271 I N -0.777 119.678 120.570 -0.192 0.000 4.046 271 I HA 0.316 4.495 4.170 0.015 0.000 0.285 271 I C 0.367 176.288 176.117 -0.327 0.000 1.183 271 I CA -0.027 61.087 61.300 -0.310 0.000 1.337 271 I CB 0.965 38.650 38.000 -0.524 0.000 1.478 271 I HN 0.245 nan 8.210 nan 0.000 0.452 272 S N -0.448 115.087 115.700 -0.276 0.000 2.565 272 S HA 0.184 4.663 4.470 0.015 0.000 0.274 272 S C 0.274 174.816 174.600 -0.097 0.000 1.144 272 S CA 0.028 58.140 58.200 -0.146 0.000 0.849 272 S CB 1.282 64.399 63.200 -0.139 0.000 1.103 272 S HN 0.208 nan 8.310 nan 0.000 0.455 273 S N 2.239 117.915 115.700 -0.040 0.000 2.528 273 S HA 0.239 4.718 4.470 0.015 0.000 0.219 273 S C 0.744 175.332 174.600 -0.021 0.000 0.985 273 S CA -0.060 58.120 58.200 -0.034 0.000 0.914 273 S CB -0.315 62.872 63.200 -0.022 0.000 0.776 273 S HN 0.655 nan 8.310 nan 0.000 0.526 274 K N 0.946 121.345 120.400 -0.002 0.000 2.520 274 K HA 0.370 4.699 4.320 0.015 0.000 0.205 274 K C 0.422 177.027 176.600 0.009 0.000 1.035 274 K CA -0.052 56.241 56.287 0.010 0.000 1.188 274 K CB -0.015 32.503 32.500 0.030 0.000 0.894 274 K HN 0.411 nan 8.250 nan 0.000 0.497 275 L N -0.162 121.052 121.223 -0.016 0.000 2.616 275 L HA 0.016 4.365 4.340 0.015 0.000 0.229 275 L C 2.562 179.416 176.870 -0.026 0.000 1.110 275 L CA 0.109 54.935 54.840 -0.023 0.000 0.884 275 L CB -0.221 41.797 42.059 -0.068 0.000 1.115 275 L HN 0.108 nan 8.230 nan 0.000 0.481 276 K N 0.679 121.063 120.400 -0.027 0.000 2.034 276 K HA -0.276 4.053 4.320 0.015 0.000 0.214 276 K C 1.934 178.524 176.600 -0.018 0.000 1.051 276 K CA 2.279 58.551 56.287 -0.025 0.000 0.931 276 K CB -1.203 31.283 32.500 -0.022 0.000 0.715 276 K HN 0.231 nan 8.250 nan 0.000 0.446 277 E N -0.510 119.682 120.200 -0.014 0.000 2.023 277 E HA -0.176 4.183 4.350 0.015 0.000 0.196 277 E C 2.286 178.879 176.600 -0.012 0.000 1.003 277 E CA 1.432 57.824 56.400 -0.013 0.000 0.809 277 E CB -0.949 28.743 29.700 -0.013 0.000 0.755 277 E HN 0.768 nan 8.360 nan 0.000 0.449 278 c N -0.331 118.264 118.600 -0.008 0.000 2.422 278 c HA -0.102 4.477 4.570 0.015 0.000 0.279 278 c C 2.805 176.897 174.090 0.003 0.000 1.305 278 c CA 0.770 57.098 56.329 -0.002 0.000 1.757 278 c CB -1.211 41.303 42.510 0.007 0.000 1.962 278 c HN 0.661 nan 8.230 nan 0.000 0.499 279 c N 0.118 118.715 118.600 -0.005 0.000 2.539 279 c HA 0.016 4.595 4.570 0.015 0.000 0.271 279 c C 2.289 176.377 174.090 -0.003 0.000 1.412 279 c CA 0.742 57.068 56.329 -0.005 0.000 1.729 279 c CB -1.491 41.005 42.510 -0.022 0.000 1.739 279 c HN 0.615 nan 8.230 nan 0.000 0.570 280 E N 0.733 120.930 120.200 -0.004 0.000 2.415 280 E HA 0.098 4.457 4.350 0.015 0.000 0.197 280 E C 0.767 177.367 176.600 0.000 0.000 1.007 280 E CA 0.335 56.733 56.400 -0.003 0.000 0.890 280 E CB 0.219 29.915 29.700 -0.007 0.000 0.891 280 E HN 0.507 nan 8.360 nan 0.000 0.496 281 K N 1.458 121.859 120.400 0.001 0.000 2.180 281 K HA 0.147 4.476 4.320 0.015 0.000 0.251 281 K C -2.275 174.334 176.600 0.015 0.000 1.014 281 K CA -1.587 54.700 56.287 0.001 0.000 0.913 281 K CB 0.193 32.688 32.500 -0.009 0.000 1.008 281 K HN 0.023 nan 8.250 nan 0.000 0.490 282 P HA -0.052 nan 4.420 nan 0.000 0.272 282 P C 0.605 177.937 177.300 0.053 0.000 1.230 282 P CA -0.243 62.874 63.100 0.028 0.000 0.788 282 P CB 0.622 32.337 31.700 0.024 0.000 0.949 283 L N 2.689 123.943 121.223 0.052 0.000 2.054 283 L HA -0.256 4.093 4.340 0.015 0.000 0.220 283 L C 2.230 179.172 176.870 0.120 0.000 1.081 283 L CA 2.048 56.931 54.840 0.071 0.000 0.780 283 L CB -1.448 40.636 42.059 0.041 0.000 0.893 283 L HN 0.315 nan 8.230 nan 0.000 0.438 284 L N 0.052 121.355 121.223 0.134 0.000 2.079 284 L HA -0.208 4.141 4.340 0.015 0.000 0.210 284 L C 2.273 179.392 176.870 0.416 0.000 1.081 284 L CA 2.344 57.322 54.840 0.230 0.000 0.752 284 L CB -0.601 41.593 42.059 0.225 0.000 0.896 284 L HN 0.692 nan 8.230 nan 0.000 0.433 285 E N -2.506 117.848 120.200 0.256 0.000 2.526 285 E HA 0.013 4.372 4.350 0.015 0.000 0.208 285 E C 1.519 178.212 176.600 0.155 0.000 0.997 285 E CA -0.310 56.192 56.400 0.171 0.000 0.961 285 E CB 0.060 29.618 29.700 -0.236 0.000 1.030 285 E HN 0.373 nan 8.360 nan 0.000 0.483 286 K N 1.648 122.138 120.400 0.149 0.000 1.978 286 K HA -0.168 4.161 4.320 0.015 0.000 0.214 286 K C 2.508 179.188 176.600 0.133 0.000 1.049 286 K CA 2.112 58.466 56.287 0.112 0.000 0.939 286 K CB -0.303 32.255 32.500 0.096 0.000 0.721 286 K HN 0.188 nan 8.250 nan 0.000 0.441 287 S N 0.407 116.211 115.700 0.172 0.000 2.383 287 S HA -0.242 4.237 4.470 0.015 0.000 0.229 287 S C 2.050 176.754 174.600 0.174 0.000 1.030 287 S CA 1.793 60.088 58.200 0.159 0.000 1.002 287 S CB -0.615 62.676 63.200 0.150 0.000 0.829 287 S HN 0.433 nan 8.310 nan 0.000 0.467 288 H N 0.344 119.526 119.070 0.186 0.000 2.387 288 H HA -0.016 4.549 4.556 0.015 0.000 0.299 288 H C 2.441 177.827 175.328 0.097 0.000 1.090 288 H CA 1.641 57.811 56.048 0.202 0.000 1.332 288 H CB -0.964 29.050 29.762 0.419 0.000 1.386 288 H HN 0.557 nan 8.280 nan 0.000 0.516 289 c N -0.287 118.313 118.600 0.001 0.000 2.462 289 c HA -0.052 4.527 4.570 0.015 0.000 0.278 289 c C 2.798 176.858 174.090 -0.049 0.000 1.253 289 c CA 0.939 57.230 56.329 -0.065 0.000 1.713 289 c CB -1.309 41.197 42.510 -0.006 0.000 2.049 289 c HN 0.688 nan 8.230 nan 0.000 0.477 290 I N 1.579 122.160 120.570 0.017 0.000 2.163 290 I HA -0.199 3.980 4.170 0.015 0.000 0.243 290 I C 2.803 178.950 176.117 0.051 0.000 1.085 290 I CA 1.769 63.106 61.300 0.062 0.000 1.347 290 I CB -0.622 37.439 38.000 0.101 0.000 1.044 290 I HN 0.406 nan 8.210 nan 0.000 0.408 291 A N -0.364 122.463 122.820 0.013 0.000 2.131 291 A HA -0.196 4.133 4.320 0.015 0.000 0.220 291 A C 2.134 179.679 177.584 -0.064 0.000 1.158 291 A CA 1.550 53.582 52.037 -0.008 0.000 0.665 291 A CB -0.440 18.558 19.000 -0.003 0.000 0.795 291 A HN 0.484 nan 8.150 nan 0.000 0.460 292 E N -0.948 119.185 120.200 -0.111 0.000 2.481 292 E HA 0.158 4.517 4.350 0.015 0.000 0.198 292 E C -0.027 176.533 176.600 -0.067 0.000 1.027 292 E CA -0.336 55.995 56.400 -0.115 0.000 0.900 292 E CB 0.449 30.035 29.700 -0.189 0.000 0.993 292 E HN 0.307 nan 8.360 nan 0.000 0.482 293 V N 1.994 121.890 119.914 -0.031 0.000 2.901 293 V HA -0.106 4.023 4.120 0.015 0.000 0.307 293 V C 0.321 176.407 176.094 -0.014 0.000 1.084 293 V CA 0.590 62.893 62.300 0.004 0.000 1.184 293 V CB 1.090 32.960 31.823 0.078 0.000 0.941 293 V HN 0.182 nan 8.190 nan 0.000 0.493 294 E N 4.419 124.615 120.200 -0.006 0.000 2.374 294 E HA 0.171 4.530 4.350 0.015 0.000 0.260 294 E C -0.010 176.581 176.600 -0.014 0.000 1.101 294 E CA -0.604 55.782 56.400 -0.023 0.000 0.907 294 E CB 0.522 30.212 29.700 -0.016 0.000 1.014 294 E HN 0.803 nan 8.360 nan 0.000 0.427 295 N N 2.589 121.260 118.700 -0.048 0.000 2.412 295 N HA -0.033 4.716 4.740 0.015 0.000 0.254 295 N C -0.619 174.889 175.510 -0.004 0.000 1.232 295 N CA 0.167 53.188 53.050 -0.049 0.000 0.880 295 N CB 0.466 38.901 38.487 -0.087 0.000 1.076 295 N HN 0.481 nan 8.380 nan 0.000 0.458 296 D N 0.467 120.890 120.400 0.039 0.000 2.383 296 D HA 0.279 4.928 4.640 0.015 0.000 0.248 296 D C -0.092 176.206 176.300 -0.003 0.000 1.170 296 D CA -0.159 53.866 54.000 0.041 0.000 0.977 296 D CB 0.547 41.401 40.800 0.089 0.000 1.120 296 D HN 0.523 nan 8.370 nan 0.000 0.481 297 E N 1.042 121.235 120.200 -0.012 0.000 2.343 297 E HA 0.450 4.809 4.350 0.015 0.000 0.269 297 E C 0.336 176.913 176.600 -0.039 0.000 1.047 297 E CA -0.547 55.833 56.400 -0.034 0.000 0.874 297 E CB 0.109 29.790 29.700 -0.032 0.000 1.033 297 E HN 0.536 nan 8.360 nan 0.000 0.409 298 M N 1.036 120.597 119.600 -0.065 0.000 2.235 298 M HA 0.371 4.860 4.480 0.015 0.000 0.351 298 M C -1.717 174.545 176.300 -0.062 0.000 1.178 298 M CA -1.517 53.737 55.300 -0.077 0.000 1.143 298 M CB 0.734 33.259 32.600 -0.124 0.000 1.530 298 M HN 0.195 nan 8.290 nan 0.000 0.461 299 P HA -0.293 nan 4.420 nan 0.000 0.219 299 P C 0.882 178.157 177.300 -0.042 0.000 1.153 299 P CA 3.170 66.248 63.100 -0.037 0.000 0.865 299 P CB 0.008 31.691 31.700 -0.028 0.000 0.788 300 A N -2.423 120.362 122.820 -0.059 0.000 3.907 300 A HA -0.256 4.073 4.320 0.015 0.000 0.257 300 A C 1.159 178.714 177.584 -0.047 0.000 0.945 300 A CA 1.526 53.529 52.037 -0.057 0.000 1.394 300 A CB -2.665 16.308 19.000 -0.045 0.000 1.011 300 A HN 0.369 nan 8.150 nan 0.000 0.829 301 D N 0.326 120.703 120.400 -0.038 0.000 2.894 301 D HA 0.498 5.147 4.640 0.015 0.000 0.248 301 D C -0.082 176.201 176.300 -0.029 0.000 1.291 301 D CA 0.033 54.017 54.000 -0.028 0.000 0.840 301 D CB -0.306 40.484 40.800 -0.017 0.000 1.044 301 D HN 0.556 nan 8.370 nan 0.000 0.484 302 L N 1.095 122.291 121.223 -0.045 0.000 2.295 302 L HA 0.483 4.832 4.340 0.015 0.000 0.285 302 L C -1.211 175.635 176.870 -0.040 0.000 1.035 302 L CA -1.641 53.169 54.840 -0.049 0.000 0.806 302 L CB 0.958 42.965 42.059 -0.087 0.000 1.214 302 L HN -0.001 nan 8.230 nan 0.000 0.426 303 P HA 0.095 nan 4.420 nan 0.000 0.321 303 P C -0.664 176.632 177.300 -0.007 0.000 1.338 303 P CA -0.413 62.682 63.100 -0.008 0.000 0.764 303 P CB 0.372 32.075 31.700 0.004 0.000 1.641 304 S N -1.582 114.130 115.700 0.020 0.000 2.532 304 S HA 0.315 4.794 4.470 0.015 0.000 0.301 304 S C 0.955 175.622 174.600 0.112 0.000 1.083 304 S CA -0.714 57.515 58.200 0.048 0.000 1.025 304 S CB 0.196 63.432 63.200 0.060 0.000 1.056 304 S HN 0.294 nan 8.310 nan 0.000 0.494 305 L N 3.363 124.693 121.223 0.177 0.000 2.141 305 L HA -0.020 4.329 4.340 0.015 0.000 0.209 305 L C 2.781 179.913 176.870 0.437 0.000 1.094 305 L CA 1.466 56.533 54.840 0.379 0.000 0.763 305 L CB -0.659 41.584 42.059 0.307 0.000 0.908 305 L HN 0.870 nan 8.230 nan 0.000 0.437 306 A N 0.115 123.096 122.820 0.268 0.000 1.978 306 A HA -0.188 4.141 4.320 0.015 0.000 0.220 306 A C 2.526 180.102 177.584 -0.013 0.000 1.170 306 A CA 1.670 53.671 52.037 -0.061 0.000 0.636 306 A CB -0.589 18.393 19.000 -0.030 0.000 0.810 306 A HN 0.410 nan 8.150 nan 0.000 0.448 307 A N 0.376 123.218 122.820 0.037 0.000 1.834 307 A HA -0.221 4.108 4.320 0.015 0.000 0.216 307 A C 1.741 179.292 177.584 -0.056 0.000 1.203 307 A CA 2.062 54.099 52.037 0.000 0.000 0.621 307 A CB -0.849 18.154 19.000 0.004 0.000 0.841 307 A HN 0.423 nan 8.150 nan 0.000 0.446 308 D N -1.747 118.570 120.400 -0.139 0.000 2.317 308 D HA 0.060 4.709 4.640 0.015 0.000 0.211 308 D C 1.106 177.073 176.300 -0.555 0.000 0.966 308 D CA 0.858 54.619 54.000 -0.399 0.000 0.876 308 D CB -0.103 40.296 40.800 -0.668 0.000 0.927 308 D HN 0.526 nan 8.370 nan 0.000 0.519 309 F N -1.191 118.817 119.950 0.096 0.000 2.727 309 F HA 0.152 4.688 4.527 0.016 0.000 0.302 309 F C 1.784 177.593 175.800 0.015 0.000 1.107 309 F CA -0.028 58.053 58.000 0.135 0.000 1.277 309 F CB 0.641 39.733 39.000 0.153 0.000 1.079 309 F HN -0.180 nan 8.300 nan 0.000 0.594 310 V N -1.331 118.594 119.914 0.018 0.000 3.219 310 V HA 0.075 4.204 4.120 0.015 0.000 0.240 310 V C 1.579 177.698 176.094 0.041 0.000 1.222 310 V CA 0.612 62.896 62.300 -0.027 0.000 1.181 310 V CB 0.149 31.743 31.823 -0.382 0.000 0.941 310 V HN 0.088 nan 8.190 nan 0.000 0.471 311 E N 0.884 121.077 120.200 -0.011 0.000 2.075 311 E HA 0.036 4.395 4.350 0.015 0.000 0.190 311 E C 1.267 177.843 176.600 -0.039 0.000 0.969 311 E CA 0.792 57.217 56.400 0.042 0.000 0.815 311 E CB 0.020 29.767 29.700 0.078 0.000 0.776 311 E HN 0.405 nan 8.360 nan 0.000 0.457 312 S N 2.457 118.138 115.700 -0.031 0.000 2.555 312 S HA -0.028 4.451 4.470 0.015 0.000 0.293 312 S C 0.114 174.684 174.600 -0.050 0.000 1.248 312 S CA -0.510 57.677 58.200 -0.022 0.000 1.096 312 S CB -0.023 63.158 63.200 -0.032 0.000 0.881 312 S HN 0.159 nan 8.310 nan 0.000 0.498 313 K N 3.410 123.811 120.400 0.001 0.000 2.230 313 K HA 0.291 4.620 4.320 0.015 0.000 0.253 313 K C 0.033 176.645 176.600 0.020 0.000 1.008 313 K CA -0.052 56.257 56.287 0.036 0.000 0.910 313 K CB 0.212 32.777 32.500 0.107 0.000 0.994 313 K HN 0.568 nan 8.250 nan 0.000 0.495 314 D N -1.014 119.396 120.400 0.016 0.000 2.550 314 D HA -0.145 4.504 4.640 0.015 0.000 0.176 314 D C 0.700 176.965 176.300 -0.059 0.000 0.873 314 D CA 0.847 54.839 54.000 -0.013 0.000 0.973 314 D CB -1.033 39.762 40.800 -0.009 0.000 1.031 314 D HN 0.275 nan 8.370 nan 0.000 0.478 315 V N -0.053 119.826 119.914 -0.059 0.000 2.244 315 V HA -0.271 3.858 4.120 0.015 0.000 0.244 315 V C 2.567 178.487 176.094 -0.291 0.000 1.042 315 V CA 2.114 64.317 62.300 -0.161 0.000 1.006 315 V CB -0.432 31.293 31.823 -0.163 0.000 0.641 315 V HN 0.524 nan 8.190 nan 0.000 0.446 316 c N -0.115 118.400 118.600 -0.142 0.000 2.422 316 c HA -0.153 4.426 4.570 0.015 0.000 0.279 316 c C 2.746 176.786 174.090 -0.083 0.000 1.305 316 c CA 1.394 57.681 56.329 -0.070 0.000 1.757 316 c CB -1.056 41.472 42.510 0.031 0.000 1.962 316 c HN 0.633 nan 8.230 nan 0.000 0.499 317 K N 1.286 121.630 120.400 -0.094 0.000 2.025 317 K HA -0.134 4.195 4.320 0.015 0.000 0.207 317 K C 1.625 178.139 176.600 -0.143 0.000 1.049 317 K CA 1.751 57.985 56.287 -0.088 0.000 0.933 317 K CB -0.383 32.085 32.500 -0.054 0.000 0.714 317 K HN 0.584 nan 8.250 nan 0.000 0.438 318 N N -0.879 117.689 118.700 -0.219 0.000 2.309 318 N HA -0.160 4.589 4.740 0.015 0.000 0.182 318 N C 1.568 176.805 175.510 -0.455 0.000 1.018 318 N CA 0.687 53.575 53.050 -0.271 0.000 0.876 318 N CB -0.055 38.280 38.487 -0.252 0.000 0.972 318 N HN 0.237 nan 8.380 nan 0.000 0.434 319 Y N 1.437 121.260 120.300 -0.795 0.000 2.206 319 Y HA 0.130 4.690 4.550 0.017 0.000 0.292 319 Y C 2.227 177.974 175.900 -0.255 0.000 1.123 319 Y CA 0.977 58.659 58.100 -0.697 0.000 1.142 319 Y CB -0.558 37.502 38.460 -0.666 0.000 1.006 319 Y HN -0.036 nan 8.280 nan 0.000 0.518 320 A N 0.144 122.747 122.820 -0.362 0.000 2.019 320 A HA -0.184 4.145 4.320 0.015 0.000 0.219 320 A C 2.180 179.617 177.584 -0.246 0.000 1.164 320 A CA 1.650 53.471 52.037 -0.360 0.000 0.644 320 A CB -0.827 18.066 19.000 -0.178 0.000 0.805 320 A HN 0.644 nan 8.150 nan 0.000 0.449 321 E N -0.747 119.349 120.200 -0.174 0.000 2.153 321 E HA 0.053 4.412 4.350 0.015 0.000 0.194 321 E C 0.361 176.921 176.600 -0.067 0.000 0.988 321 E CA 0.921 57.264 56.400 -0.095 0.000 0.811 321 E CB -0.050 29.616 29.700 -0.057 0.000 0.746 321 E HN 0.526 nan 8.360 nan 0.000 0.466 322 A N 0.142 122.919 122.820 -0.071 0.000 2.913 322 A HA 0.184 4.513 4.320 0.015 0.000 0.284 322 A C 0.201 177.803 177.584 0.031 0.000 1.273 322 A CA -0.595 51.441 52.037 -0.002 0.000 0.899 322 A CB 0.361 19.407 19.000 0.076 0.000 1.444 322 A HN 0.028 nan 8.150 nan 0.000 0.586 323 K N 0.356 120.682 120.400 -0.123 0.000 2.000 323 K HA -0.234 4.095 4.320 0.015 0.000 0.218 323 K C 0.922 177.669 176.600 0.247 0.000 1.053 323 K CA 2.263 58.496 56.287 -0.089 0.000 0.946 323 K CB -0.056 32.268 32.500 -0.293 0.000 0.723 323 K HN 0.632 nan 8.250 nan 0.000 0.446 324 D N 0.364 120.868 120.400 0.173 0.000 2.123 324 D HA -0.131 4.518 4.640 0.015 0.000 0.196 324 D C 1.992 178.444 176.300 0.253 0.000 0.992 324 D CA 0.962 55.087 54.000 0.207 0.000 0.833 324 D CB -0.327 40.565 40.800 0.153 0.000 0.954 324 D HN -0.025 nan 8.370 nan 0.000 0.455 325 V N 0.617 120.680 119.914 0.249 0.000 2.343 325 V HA -0.222 3.907 4.120 0.015 0.000 0.247 325 V C 2.119 178.376 176.094 0.272 0.000 1.051 325 V CA 1.246 63.718 62.300 0.288 0.000 1.036 325 V CB -0.580 31.400 31.823 0.261 0.000 0.654 325 V HN 0.085 nan 8.190 nan 0.000 0.451 326 F N 0.490 120.549 119.950 0.182 0.000 2.075 326 F HA -0.179 4.356 4.527 0.013 0.000 0.297 326 F C 2.135 178.109 175.800 0.291 0.000 1.113 326 F CA 1.664 59.809 58.000 0.242 0.000 1.218 326 F CB -0.409 38.797 39.000 0.344 0.000 0.984 326 F HN -0.008 nan 8.300 nan 0.000 0.472 327 L N -0.186 121.268 121.223 0.384 0.000 2.081 327 L HA -0.220 4.129 4.340 0.015 0.000 0.212 327 L C 2.717 179.706 176.870 0.198 0.000 1.080 327 L CA 1.451 56.456 54.840 0.274 0.000 0.754 327 L CB -1.560 40.683 42.059 0.306 0.000 0.893 327 L HN 0.383 nan 8.230 nan 0.000 0.433 328 G N -0.880 108.040 108.800 0.200 0.000 2.432 328 G HA2 -0.274 3.695 3.960 0.015 0.000 0.219 328 G HA3 -0.274 3.695 3.960 0.015 0.000 0.219 328 G C 1.633 176.595 174.900 0.104 0.000 1.135 328 G CA 0.531 45.777 45.100 0.243 0.000 0.767 328 G HN 0.197 nan 8.290 nan 0.000 0.550 329 M N -0.757 118.696 119.600 -0.245 0.000 2.132 329 M HA 0.079 4.568 4.480 0.015 0.000 0.263 329 M C 2.195 178.406 176.300 -0.149 0.000 1.065 329 M CA 1.103 56.128 55.300 -0.458 0.000 1.122 329 M CB -0.200 32.157 32.600 -0.405 0.000 1.365 329 M HN 0.272 nan 8.290 nan 0.000 0.411 330 F N 0.749 120.425 119.950 -0.457 0.000 2.095 330 F HA -0.254 4.281 4.527 0.014 0.000 0.298 330 F C 1.819 177.396 175.800 -0.370 0.000 1.104 330 F CA 1.723 59.233 58.000 -0.816 0.000 1.232 330 F CB -0.442 38.134 39.000 -0.707 0.000 0.987 330 F HN 0.006 nan 8.300 nan 0.000 0.475 331 L N -1.011 120.091 121.223 -0.201 0.000 2.017 331 L HA -0.266 4.083 4.340 0.015 0.000 0.208 331 L C 2.503 179.296 176.870 -0.128 0.000 1.073 331 L CA 1.862 56.589 54.840 -0.189 0.000 0.745 331 L CB -0.980 41.072 42.059 -0.011 0.000 0.894 331 L HN 0.332 nan 8.230 nan 0.000 0.432 332 Y N 1.068 121.318 120.300 -0.084 0.000 2.081 332 Y HA -0.324 4.235 4.550 0.015 0.000 0.280 332 Y C 2.572 178.421 175.900 -0.085 0.000 1.163 332 Y CA 1.895 59.998 58.100 0.006 0.000 1.135 332 Y CB -0.280 38.319 38.460 0.231 0.000 0.970 332 Y HN 0.140 nan 8.280 nan 0.000 0.498 333 E N -0.518 119.478 120.200 -0.341 0.000 2.085 333 E HA -0.267 4.092 4.350 0.015 0.000 0.194 333 E C 2.210 178.540 176.600 -0.450 0.000 0.994 333 E CA 1.793 57.934 56.400 -0.433 0.000 0.801 333 E CB -0.946 28.635 29.700 -0.199 0.000 0.743 333 E HN 0.738 nan 8.360 nan 0.000 0.453 334 Y N 0.550 120.484 120.300 -0.610 0.000 2.220 334 Y HA -0.143 4.417 4.550 0.016 0.000 0.291 334 Y C 2.336 178.025 175.900 -0.353 0.000 1.129 334 Y CA 1.195 58.962 58.100 -0.554 0.000 1.161 334 Y CB 0.040 37.964 38.460 -0.893 0.000 0.997 334 Y HN 0.054 nan 8.280 nan 0.000 0.522 335 A N 1.063 123.798 122.820 -0.141 0.000 1.898 335 A HA -0.207 4.122 4.320 0.015 0.000 0.216 335 A C 2.146 179.608 177.584 -0.203 0.000 1.181 335 A CA 1.731 53.679 52.037 -0.150 0.000 0.620 335 A CB -0.695 18.200 19.000 -0.176 0.000 0.819 335 A HN 0.599 nan 8.150 nan 0.000 0.442 336 R N -0.815 119.509 120.500 -0.294 0.000 2.285 336 R HA 0.030 4.379 4.340 0.015 0.000 0.213 336 R C 1.634 177.757 176.300 -0.294 0.000 1.068 336 R CA 1.327 57.252 56.100 -0.292 0.000 1.004 336 R CB -0.270 29.803 30.300 -0.379 0.000 0.873 336 R HN 0.396 nan 8.270 nan 0.000 0.467 337 R N -0.274 120.024 120.500 -0.337 0.000 2.280 337 R HA 0.142 4.491 4.340 0.015 0.000 0.195 337 R C -0.026 175.863 176.300 -0.685 0.000 0.935 337 R CA 0.290 56.113 56.100 -0.462 0.000 1.033 337 R CB 0.446 30.446 30.300 -0.501 0.000 0.964 337 R HN 0.307 nan 8.270 nan 0.000 0.489 338 H N -0.449 118.404 119.070 -0.362 0.000 2.448 338 H HA 0.185 4.752 4.556 0.018 0.000 0.237 338 H C -2.163 172.950 175.328 -0.358 0.000 1.391 338 H CA -1.834 53.920 56.048 -0.489 0.000 1.477 338 H CB 1.663 30.933 29.762 -0.820 0.000 1.520 338 H HN -0.011 nan 8.280 nan 0.000 0.502 339 P HA -0.085 nan 4.420 nan 0.000 0.229 339 P C 1.255 178.480 177.300 -0.125 0.000 1.160 339 P CA 0.759 63.761 63.100 -0.164 0.000 0.777 339 P CB 0.382 31.987 31.700 -0.159 0.000 0.814 340 D N -2.456 117.873 120.400 -0.119 0.000 2.355 340 D HA -0.105 4.544 4.640 0.015 0.000 0.218 340 D C 0.209 176.578 176.300 0.115 0.000 1.004 340 D CA 0.403 54.383 54.000 -0.033 0.000 0.880 340 D CB -0.482 40.303 40.800 -0.025 0.000 0.911 340 D HN 0.106 nan 8.370 nan 0.000 0.528 341 Y N 1.883 122.142 120.300 -0.068 0.000 2.335 341 Y HA 0.309 4.871 4.550 0.020 0.000 0.323 341 Y C 1.264 177.066 175.900 -0.162 0.000 1.224 341 Y CA -2.412 55.611 58.100 -0.127 0.000 1.241 341 Y CB 1.230 39.578 38.460 -0.187 0.000 1.235 341 Y HN -0.121 nan 8.280 nan 0.000 0.492 342 S N -0.141 115.549 115.700 -0.017 0.000 2.603 342 S HA 0.242 4.721 4.470 0.015 0.000 0.268 342 S C 0.914 175.419 174.600 -0.158 0.000 1.317 342 S CA -0.702 57.441 58.200 -0.095 0.000 1.012 342 S CB 1.010 64.160 63.200 -0.084 0.000 0.926 342 S HN 0.385 nan 8.310 nan 0.000 0.539 343 V N 1.863 121.626 119.914 -0.253 0.000 2.358 343 V HA -0.164 3.965 4.120 0.015 0.000 0.246 343 V C 2.558 178.519 176.094 -0.222 0.000 1.047 343 V CA 1.856 63.923 62.300 -0.388 0.000 1.035 343 V CB -1.219 30.052 31.823 -0.919 0.000 0.658 343 V HN 0.886 nan 8.190 nan 0.000 0.452 344 V N -1.054 118.810 119.914 -0.083 0.000 2.490 344 V HA -0.207 3.922 4.120 0.015 0.000 0.250 344 V C 2.375 178.389 176.094 -0.134 0.000 1.061 344 V CA 1.868 64.143 62.300 -0.042 0.000 1.064 344 V CB -1.006 30.823 31.823 0.009 0.000 0.670 344 V HN 0.475 nan 8.190 nan 0.000 0.461 345 L N 0.081 121.189 121.223 -0.192 0.000 2.017 345 L HA -0.050 4.300 4.340 0.015 0.000 0.208 345 L C 2.317 178.967 176.870 -0.366 0.000 1.073 345 L CA 1.804 56.463 54.840 -0.301 0.000 0.745 345 L CB -0.667 41.145 42.059 -0.411 0.000 0.894 345 L HN 0.239 nan 8.230 nan 0.000 0.432 346 L N -1.143 119.887 121.223 -0.321 0.000 2.042 346 L HA -0.261 4.088 4.340 0.015 0.000 0.210 346 L C 2.516 179.199 176.870 -0.311 0.000 1.076 346 L CA 1.424 56.045 54.840 -0.365 0.000 0.749 346 L CB -0.503 41.389 42.059 -0.278 0.000 0.893 346 L HN 0.339 nan 8.230 nan 0.000 0.432 347 L N -1.008 120.092 121.223 -0.205 0.000 2.093 347 L HA -0.167 4.182 4.340 0.015 0.000 0.208 347 L C 2.735 179.535 176.870 -0.117 0.000 1.085 347 L CA 1.056 55.825 54.840 -0.118 0.000 0.755 347 L CB -0.471 41.555 42.059 -0.055 0.000 0.904 347 L HN 0.185 nan 8.230 nan 0.000 0.435 348 R N 0.122 120.528 120.500 -0.157 0.000 2.096 348 R HA -0.122 4.227 4.340 0.015 0.000 0.235 348 R C 2.276 178.471 176.300 -0.175 0.000 1.127 348 R CA 1.144 57.162 56.100 -0.137 0.000 0.968 348 R CB -0.343 29.867 30.300 -0.150 0.000 0.861 348 R HN 0.314 nan 8.270 nan 0.000 0.440 349 L N -0.180 120.832 121.223 -0.351 0.000 2.093 349 L HA -0.098 4.251 4.340 0.015 0.000 0.208 349 L C 2.612 179.360 176.870 -0.203 0.000 1.085 349 L CA 1.103 55.597 54.840 -0.576 0.000 0.755 349 L CB -0.519 40.832 42.059 -1.181 0.000 0.904 349 L HN 0.243 nan 8.230 nan 0.000 0.435 350 A N -0.210 122.579 122.820 -0.051 0.000 1.929 350 A HA -0.189 4.140 4.320 0.015 0.000 0.216 350 A C 2.516 180.164 177.584 0.106 0.000 1.176 350 A CA 1.797 53.934 52.037 0.166 0.000 0.628 350 A CB -0.387 18.707 19.000 0.158 0.000 0.816 350 A HN 0.190 nan 8.150 nan 0.000 0.444 351 K N -0.745 119.685 120.400 0.050 0.000 2.057 351 K HA -0.085 4.244 4.320 0.015 0.000 0.206 351 K C 2.269 178.910 176.600 0.068 0.000 1.050 351 K CA 2.038 58.357 56.287 0.053 0.000 0.935 351 K CB -1.151 31.369 32.500 0.033 0.000 0.715 351 K HN 0.683 nan 8.250 nan 0.000 0.439 352 T N -0.093 114.519 114.554 0.097 0.000 2.708 352 T HA -0.125 4.234 4.350 0.015 0.000 0.266 352 T C 1.478 176.303 174.700 0.208 0.000 1.037 352 T CA 1.818 64.018 62.100 0.167 0.000 1.146 352 T CB -0.548 68.485 68.868 0.276 0.000 0.865 352 T HN 0.522 nan 8.240 nan 0.000 0.435 353 Y N 1.922 122.273 120.300 0.084 0.000 2.181 353 Y HA -0.124 4.433 4.550 0.011 0.000 0.288 353 Y C 2.499 178.293 175.900 -0.178 0.000 1.146 353 Y CA 1.634 59.685 58.100 -0.082 0.000 1.164 353 Y CB -0.402 37.785 38.460 -0.454 0.000 0.982 353 Y HN 0.328 nan 8.280 nan 0.000 0.515 354 E N -1.113 118.997 120.200 -0.150 0.000 2.058 354 E HA -0.233 4.126 4.350 0.015 0.000 0.194 354 E C 2.132 178.634 176.600 -0.164 0.000 0.997 354 E CA 1.879 58.157 56.400 -0.203 0.000 0.801 354 E CB -0.368 29.331 29.700 -0.003 0.000 0.746 354 E HN 0.421 nan 8.360 nan 0.000 0.450 355 T N -0.259 114.258 114.554 -0.061 0.000 2.720 355 T HA -0.152 4.207 4.350 0.015 0.000 0.268 355 T C 1.799 176.465 174.700 -0.057 0.000 1.037 355 T CA 1.937 64.023 62.100 -0.024 0.000 1.144 355 T CB -0.385 68.493 68.868 0.018 0.000 0.864 355 T HN 0.266 nan 8.240 nan 0.000 0.444 356 T N 1.959 116.458 114.554 -0.092 0.000 2.737 356 T HA 0.097 4.456 4.350 0.015 0.000 0.265 356 T C 1.923 176.517 174.700 -0.176 0.000 1.038 356 T CA 0.767 62.813 62.100 -0.090 0.000 1.144 356 T CB -0.303 68.535 68.868 -0.049 0.000 0.866 356 T HN 0.256 nan 8.240 nan 0.000 0.434 357 L N 0.686 121.655 121.223 -0.423 0.000 2.131 357 L HA -0.071 4.278 4.340 0.015 0.000 0.210 357 L C 2.654 179.390 176.870 -0.223 0.000 1.092 357 L CA 1.216 55.734 54.840 -0.536 0.000 0.759 357 L CB -0.416 40.939 42.059 -1.173 0.000 0.903 357 L HN 0.229 nan 8.230 nan 0.000 0.435 358 E N 0.273 120.398 120.200 -0.125 0.000 2.347 358 E HA -0.195 4.164 4.350 0.015 0.000 0.196 358 E C 2.002 178.617 176.600 0.025 0.000 1.008 358 E CA 0.903 57.322 56.400 0.031 0.000 0.852 358 E CB 0.159 29.888 29.700 0.048 0.000 0.783 358 E HN 0.328 nan 8.360 nan 0.000 0.505 359 K N -1.318 119.083 120.400 0.003 0.000 2.214 359 K HA 0.035 4.364 4.320 0.015 0.000 0.201 359 K C 1.857 178.478 176.600 0.034 0.000 1.049 359 K CA 0.873 57.172 56.287 0.020 0.000 0.978 359 K CB -0.315 32.195 32.500 0.017 0.000 0.842 359 K HN 0.150 nan 8.250 nan 0.000 0.474 360 c N 0.970 119.598 118.600 0.047 0.000 2.466 360 c HA -0.012 4.567 4.570 0.015 0.000 0.278 360 c C 2.635 176.789 174.090 0.107 0.000 1.288 360 c CA 0.310 56.699 56.329 0.099 0.000 1.722 360 c CB -0.791 41.853 42.510 0.224 0.000 2.017 360 c HN 0.651 nan 8.230 nan 0.000 0.488 361 c N 1.204 119.860 118.600 0.093 0.000 2.430 361 c HA 0.038 4.617 4.570 0.015 0.000 0.288 361 c C 2.527 176.657 174.090 0.067 0.000 1.448 361 c CA 1.155 57.541 56.329 0.094 0.000 1.784 361 c CB -1.849 40.717 42.510 0.094 0.000 1.776 361 c HN 0.716 nan 8.230 nan 0.000 0.547 362 A N -0.609 122.243 122.820 0.054 0.000 2.390 362 A HA 0.659 4.988 4.320 0.015 0.000 0.232 362 A C 0.987 178.589 177.584 0.029 0.000 1.233 362 A CA 0.621 52.680 52.037 0.037 0.000 0.907 362 A CB -0.099 18.921 19.000 0.032 0.000 0.967 362 A HN 0.460 nan 8.150 nan 0.000 0.512 363 A N -1.177 121.663 122.820 0.032 0.000 2.248 363 A HA 0.725 5.054 4.320 0.015 0.000 0.316 363 A C 1.547 179.140 177.584 0.014 0.000 1.101 363 A CA 0.159 52.208 52.037 0.020 0.000 0.875 363 A CB 0.145 19.155 19.000 0.017 0.000 1.207 363 A HN 0.968 nan 8.150 nan 0.000 0.504 364 A N -0.403 122.420 122.820 0.004 0.000 1.851 364 A HA -0.071 4.258 4.320 0.015 0.000 0.216 364 A C 0.907 178.488 177.584 -0.005 0.000 1.195 364 A CA 2.198 54.235 52.037 -0.001 0.000 0.622 364 A CB -0.351 18.645 19.000 -0.006 0.000 0.831 364 A HN 0.691 nan 8.150 nan 0.000 0.444 365 D N -1.551 118.839 120.400 -0.017 0.000 2.460 365 D HA 0.391 5.040 4.640 0.015 0.000 0.268 365 D C -1.936 174.334 176.300 -0.051 0.000 1.153 365 D CA -2.044 51.937 54.000 -0.032 0.000 0.929 365 D CB 0.897 41.668 40.800 -0.050 0.000 1.015 365 D HN 0.003 nan 8.370 nan 0.000 0.502 366 P HA -0.228 nan 4.420 nan 0.000 0.214 366 P C 1.374 178.465 177.300 -0.348 0.000 1.172 366 P CA 1.144 64.228 63.100 -0.026 0.000 0.925 366 P CB 0.065 31.833 31.700 0.113 0.000 0.793 367 H N -0.254 118.502 119.070 -0.523 0.000 2.496 367 H HA -0.148 4.416 4.556 0.014 0.000 0.296 367 H C 1.599 176.538 175.328 -0.649 0.000 1.107 367 H CA 2.101 57.637 56.048 -0.854 0.000 1.263 367 H CB -0.493 29.069 29.762 -0.334 0.000 1.369 367 H HN 0.218 nan 8.280 nan 0.000 0.541 368 E N -0.747 119.304 120.200 -0.248 0.000 2.479 368 E HA 0.089 4.448 4.350 0.015 0.000 0.193 368 E C 2.237 178.749 176.600 -0.147 0.000 1.049 368 E CA 0.608 56.895 56.400 -0.189 0.000 0.870 368 E CB -1.174 28.439 29.700 -0.145 0.000 0.944 368 E HN 0.565 nan 8.360 nan 0.000 0.492 369 c N -0.444 118.046 118.600 -0.183 0.000 2.700 369 c HA 0.280 4.859 4.570 0.015 0.000 0.297 369 c C 1.723 175.812 174.090 -0.002 0.000 1.293 369 c CA 1.104 57.390 56.329 -0.071 0.000 1.756 369 c CB -0.633 41.863 42.510 -0.024 0.000 2.210 369 c HN 0.800 nan 8.230 nan 0.000 0.553 370 Y N -0.285 120.031 120.300 0.026 0.000 2.660 370 Y HA 0.695 5.252 4.550 0.012 0.000 0.254 370 Y C 1.497 177.408 175.900 0.019 0.000 1.176 370 Y CA -0.196 57.909 58.100 0.007 0.000 1.195 370 Y CB -1.299 37.148 38.460 -0.020 0.000 1.190 370 Y HN 0.081 nan 8.280 nan 0.000 0.535 371 A N 1.422 124.257 122.820 0.026 0.000 1.969 371 A HA 0.100 4.429 4.320 0.015 0.000 0.218 371 A C 1.857 179.467 177.584 0.044 0.000 1.169 371 A CA 1.493 53.575 52.037 0.074 0.000 0.635 371 A CB -0.694 18.315 19.000 0.015 0.000 0.810 371 A HN 0.406 nan 8.150 nan 0.000 0.445 372 K N 0.018 120.437 120.400 0.033 0.000 3.095 372 K HA 0.633 4.962 4.320 0.015 0.000 0.220 372 K C 0.757 177.363 176.600 0.011 0.000 1.216 372 K CA 0.317 56.615 56.287 0.019 0.000 1.167 372 K CB -0.564 31.945 32.500 0.014 0.000 1.199 372 K HN 0.171 nan 8.250 nan 0.000 0.458 373 V N -0.482 119.432 119.914 0.001 0.000 2.446 373 V HA 0.001 4.130 4.120 0.015 0.000 0.244 373 V C 1.905 177.832 176.094 -0.278 0.000 1.039 373 V CA 1.181 63.438 62.300 -0.073 0.000 1.045 373 V CB -0.563 31.277 31.823 0.029 0.000 0.681 373 V HN 0.793 nan 8.190 nan 0.000 0.459 374 F N 0.283 119.965 119.950 -0.447 0.000 2.449 374 F HA -0.204 4.329 4.527 0.011 0.000 0.299 374 F C 2.137 177.804 175.800 -0.221 0.000 1.092 374 F CA 0.630 58.345 58.000 -0.475 0.000 1.446 374 F CB -0.062 38.902 39.000 -0.059 0.000 1.084 374 F HN 0.280 nan 8.300 nan 0.000 0.567 375 D N 0.267 120.686 120.400 0.031 0.000 2.183 375 D HA -0.120 4.529 4.640 0.015 0.000 0.203 375 D C 1.743 178.066 176.300 0.039 0.000 0.969 375 D CA 1.004 55.035 54.000 0.052 0.000 0.842 375 D CB -0.173 40.651 40.800 0.041 0.000 0.957 375 D HN 0.348 nan 8.370 nan 0.000 0.484 376 E N -0.822 119.366 120.200 -0.019 0.000 2.481 376 E HA -0.035 4.324 4.350 0.015 0.000 0.195 376 E C 1.196 177.923 176.600 0.211 0.000 1.047 376 E CA 0.019 56.453 56.400 0.057 0.000 0.867 376 E CB 0.137 29.864 29.700 0.044 0.000 0.858 376 E HN 0.202 nan 8.360 nan 0.000 0.513 377 F N 1.210 121.199 119.950 0.065 0.000 2.219 377 F HA 0.025 4.557 4.527 0.008 0.000 0.294 377 F C 2.138 177.914 175.800 -0.040 0.000 1.086 377 F CA 0.551 58.543 58.000 -0.013 0.000 1.330 377 F CB -0.715 38.265 39.000 -0.034 0.000 1.047 377 F HN -0.123 nan 8.300 nan 0.000 0.495 378 K N 0.137 120.661 120.400 0.205 0.000 2.090 378 K HA -0.250 4.079 4.320 0.015 0.000 0.218 378 K C -0.571 176.058 176.600 0.048 0.000 1.055 378 K CA 2.545 58.896 56.287 0.107 0.000 0.941 378 K CB -1.333 31.225 32.500 0.096 0.000 0.722 378 K HN 0.157 nan 8.250 nan 0.000 0.458 379 P HA -0.117 nan 4.420 nan 0.000 0.219 379 P C 1.111 178.403 177.300 -0.013 0.000 1.150 379 P CA 1.095 64.208 63.100 0.021 0.000 0.814 379 P CB 0.071 31.792 31.700 0.034 0.000 0.787 380 L N -1.427 119.783 121.223 -0.021 0.000 2.093 380 L HA -0.116 4.233 4.340 0.015 0.000 0.208 380 L C 2.267 179.033 176.870 -0.173 0.000 1.085 380 L CA 1.231 56.019 54.840 -0.087 0.000 0.755 380 L CB -1.037 40.961 42.059 -0.102 0.000 0.904 380 L HN -0.122 nan 8.230 nan 0.000 0.435 381 V N -0.233 119.561 119.914 -0.200 0.000 2.379 381 V HA -0.200 3.929 4.120 0.015 0.000 0.245 381 V C 2.348 178.337 176.094 -0.176 0.000 1.044 381 V CA 1.551 63.668 62.300 -0.306 0.000 1.036 381 V CB -0.430 31.231 31.823 -0.269 0.000 0.664 381 V HN 0.447 nan 8.190 nan 0.000 0.453 382 E N 0.170 120.320 120.200 -0.083 0.000 2.150 382 E HA -0.247 4.112 4.350 0.015 0.000 0.193 382 E C 2.082 178.659 176.600 -0.037 0.000 0.985 382 E CA 1.197 57.574 56.400 -0.038 0.000 0.814 382 E CB -0.058 29.638 29.700 -0.007 0.000 0.752 382 E HN 0.746 nan 8.360 nan 0.000 0.466 383 E N 2.269 122.440 120.200 -0.049 0.000 2.026 383 E HA -0.186 4.173 4.350 0.015 0.000 0.206 383 E C -0.602 175.978 176.600 -0.034 0.000 1.028 383 E CA 2.255 58.634 56.400 -0.035 0.000 0.845 383 E CB -1.244 28.430 29.700 -0.042 0.000 0.772 383 E HN 0.122 nan 8.360 nan 0.000 0.462 384 P HA -0.157 nan 4.420 nan 0.000 0.217 384 P C 1.208 178.491 177.300 -0.027 0.000 1.150 384 P CA 1.651 64.723 63.100 -0.047 0.000 0.832 384 P CB -0.112 31.536 31.700 -0.086 0.000 0.787 385 Q N -0.318 119.459 119.800 -0.038 0.000 2.061 385 Q HA -0.167 4.182 4.340 0.015 0.000 0.204 385 Q C 2.193 178.199 176.000 0.010 0.000 0.984 385 Q CA 1.376 57.175 55.803 -0.008 0.000 0.846 385 Q CB -0.649 28.088 28.738 -0.002 0.000 0.902 385 Q HN 0.272 nan 8.270 nan 0.000 0.421 386 N N 0.746 119.451 118.700 0.007 0.000 2.120 386 N HA -0.112 4.637 4.740 0.015 0.000 0.188 386 N C 1.836 177.364 175.510 0.029 0.000 1.024 386 N CA 0.991 54.052 53.050 0.019 0.000 0.852 386 N CB -0.290 38.207 38.487 0.016 0.000 1.003 386 N HN 0.194 nan 8.380 nan 0.000 0.424 387 L N 0.459 121.699 121.223 0.029 0.000 2.046 387 L HA -0.110 4.239 4.340 0.015 0.000 0.208 387 L C 2.127 179.033 176.870 0.059 0.000 1.077 387 L CA 0.924 55.792 54.840 0.048 0.000 0.747 387 L CB -0.412 41.676 42.059 0.048 0.000 0.896 387 L HN 0.141 nan 8.230 nan 0.000 0.432 388 I N -0.057 120.539 120.570 0.044 0.000 2.226 388 I HA -0.326 3.853 4.170 0.015 0.000 0.245 388 I C 2.706 178.850 176.117 0.044 0.000 1.100 388 I CA 1.366 62.692 61.300 0.044 0.000 1.374 388 I CB -0.258 37.759 38.000 0.028 0.000 1.057 388 I HN 0.235 nan 8.210 nan 0.000 0.413 389 K N 0.928 121.351 120.400 0.039 0.000 2.002 389 K HA -0.245 4.084 4.320 0.015 0.000 0.209 389 K C 2.189 178.819 176.600 0.050 0.000 1.048 389 K CA 1.675 57.986 56.287 0.039 0.000 0.930 389 K CB -0.074 32.446 32.500 0.034 0.000 0.714 389 K HN 0.276 nan 8.250 nan 0.000 0.438 390 Q N 0.069 119.903 119.800 0.057 0.000 2.096 390 Q HA -0.129 4.220 4.340 0.015 0.000 0.204 390 Q C 1.970 178.033 176.000 0.104 0.000 0.982 390 Q CA 1.595 57.439 55.803 0.070 0.000 0.850 390 Q CB -0.102 28.675 28.738 0.065 0.000 0.901 390 Q HN 0.398 nan 8.270 nan 0.000 0.422 391 N N -0.280 118.495 118.700 0.125 0.000 2.270 391 N HA -0.090 4.659 4.740 0.015 0.000 0.181 391 N C 1.610 177.191 175.510 0.119 0.000 1.016 391 N CA 0.932 54.107 53.050 0.207 0.000 0.870 391 N CB -0.014 38.628 38.487 0.257 0.000 0.979 391 N HN 0.273 nan 8.380 nan 0.000 0.431 392 c N 1.124 119.752 118.600 0.046 0.000 2.464 392 c HA 0.064 4.643 4.570 0.015 0.000 0.278 392 c C 2.442 176.565 174.090 0.055 0.000 1.375 392 c CA 0.049 56.381 56.329 0.005 0.000 1.761 392 c CB -0.609 41.895 42.510 -0.010 0.000 1.944 392 c HN 0.461 nan 8.230 nan 0.000 0.509 393 E N 0.591 120.825 120.200 0.055 0.000 2.047 393 E HA -0.210 4.149 4.350 0.015 0.000 0.191 393 E C 2.018 178.645 176.600 0.045 0.000 0.987 393 E CA 0.945 57.373 56.400 0.047 0.000 0.799 393 E CB -0.301 29.425 29.700 0.044 0.000 0.752 393 E HN 0.422 nan 8.360 nan 0.000 0.449 394 L N 0.870 122.143 121.223 0.084 0.000 2.012 394 L HA -0.179 4.170 4.340 0.015 0.000 0.210 394 L C 2.154 179.054 176.870 0.050 0.000 1.073 394 L CA 1.593 56.505 54.840 0.122 0.000 0.748 394 L CB -0.715 41.499 42.059 0.258 0.000 0.891 394 L HN 0.090 nan 8.230 nan 0.000 0.431 395 F N 0.502 120.272 119.950 -0.300 0.000 2.126 395 F HA -0.248 4.288 4.527 0.015 0.000 0.299 395 F C 2.424 178.062 175.800 -0.269 0.000 1.096 395 F CA 2.021 59.622 58.000 -0.665 0.000 1.255 395 F CB -0.473 37.908 39.000 -1.032 0.000 0.997 395 F HN 0.090 nan 8.300 nan 0.000 0.479 396 E N -0.279 119.824 120.200 -0.163 0.000 2.208 396 E HA -0.175 4.184 4.350 0.015 0.000 0.193 396 E C 2.106 178.602 176.600 -0.172 0.000 0.988 396 E CA 1.106 57.404 56.400 -0.169 0.000 0.828 396 E CB -0.299 29.398 29.700 -0.005 0.000 0.763 396 E HN 0.665 nan 8.360 nan 0.000 0.478 397 Q N -0.304 119.429 119.800 -0.112 0.000 1.942 397 Q HA -0.110 4.239 4.340 0.015 0.000 0.203 397 Q C 2.455 178.400 176.000 -0.092 0.000 0.987 397 Q CA 1.979 57.742 55.803 -0.068 0.000 0.844 397 Q CB -0.239 28.488 28.738 -0.017 0.000 0.911 397 Q HN 0.456 nan 8.270 nan 0.000 0.423 398 L N -2.285 118.882 121.223 -0.094 0.000 2.446 398 L HA 0.376 4.725 4.340 0.015 0.000 0.219 398 L C 0.986 177.775 176.870 -0.135 0.000 1.116 398 L CA 0.327 55.124 54.840 -0.073 0.000 0.844 398 L CB -0.394 41.666 42.059 0.002 0.000 0.970 398 L HN 0.258 nan 8.230 nan 0.000 0.457 399 G N 0.660 109.249 108.800 -0.352 0.000 2.707 399 G HA2 -0.227 3.742 3.960 0.015 0.000 0.686 399 G HA3 -0.227 3.742 3.960 0.015 0.000 0.686 399 G C 0.161 174.874 174.900 -0.313 0.000 1.315 399 G CA 0.089 44.930 45.100 -0.432 0.000 0.832 399 G HN 0.241 nan 8.290 nan 0.000 0.573 400 E N -0.672 119.430 120.200 -0.163 0.000 2.013 400 E HA -0.259 4.100 4.350 0.015 0.000 0.202 400 E C 2.096 178.867 176.600 0.286 0.000 1.018 400 E CA 2.244 58.785 56.400 0.234 0.000 0.834 400 E CB -0.236 29.639 29.700 0.292 0.000 0.770 400 E HN 0.731 nan 8.360 nan 0.000 0.459 401 Y N 1.298 121.664 120.300 0.110 0.000 2.114 401 Y HA -0.245 4.315 4.550 0.016 0.000 0.282 401 Y C 1.981 177.934 175.900 0.089 0.000 1.165 401 Y CA 2.208 60.365 58.100 0.094 0.000 1.148 401 Y CB -0.108 38.390 38.460 0.064 0.000 0.972 401 Y HN -0.040 nan 8.280 nan 0.000 0.504 402 K N -1.185 119.160 120.400 -0.091 0.000 2.288 402 K HA -0.126 4.203 4.320 0.015 0.000 0.201 402 K C 1.917 178.475 176.600 -0.070 0.000 1.048 402 K CA 1.093 57.267 56.287 -0.188 0.000 0.956 402 K CB -0.389 32.090 32.500 -0.034 0.000 0.746 402 K HN 0.345 nan 8.250 nan 0.000 0.461 403 F N 2.417 122.308 119.950 -0.098 0.000 2.259 403 F HA -0.113 4.423 4.527 0.014 0.000 0.298 403 F C 1.980 177.774 175.800 -0.009 0.000 1.088 403 F CA 1.341 59.331 58.000 -0.017 0.000 1.358 403 F CB 0.023 39.083 39.000 0.101 0.000 1.040 403 F HN -0.024 nan 8.300 nan 0.000 0.505 404 Q N -0.043 119.720 119.800 -0.063 0.000 2.119 404 Q HA -0.181 4.168 4.340 0.015 0.000 0.201 404 Q C 1.800 177.670 176.000 -0.216 0.000 0.972 404 Q CA 1.456 57.178 55.803 -0.134 0.000 0.847 404 Q CB -0.280 28.455 28.738 -0.004 0.000 0.903 404 Q HN 0.395 nan 8.270 nan 0.000 0.433 405 N N 0.877 119.416 118.700 -0.269 0.000 2.142 405 N HA -0.121 4.628 4.740 0.015 0.000 0.186 405 N C 1.642 177.020 175.510 -0.221 0.000 1.023 405 N CA 1.343 54.243 53.050 -0.249 0.000 0.852 405 N CB -0.450 37.852 38.487 -0.307 0.000 0.998 405 N HN 0.231 nan 8.380 nan 0.000 0.424 406 A N 1.386 124.058 122.820 -0.245 0.000 1.908 406 A HA -0.080 4.249 4.320 0.015 0.000 0.218 406 A C 2.345 179.722 177.584 -0.345 0.000 1.181 406 A CA 1.028 52.914 52.037 -0.251 0.000 0.627 406 A CB -0.788 18.079 19.000 -0.223 0.000 0.818 406 A HN 0.219 nan 8.150 nan 0.000 0.445 407 L N -1.308 119.653 121.223 -0.436 0.000 2.056 407 L HA -0.161 4.188 4.340 0.015 0.000 0.207 407 L C 2.522 179.187 176.870 -0.342 0.000 1.078 407 L CA 0.733 55.289 54.840 -0.474 0.000 0.749 407 L CB -0.599 41.291 42.059 -0.281 0.000 0.901 407 L HN 0.328 nan 8.230 nan 0.000 0.433 408 L N -0.249 120.868 121.223 -0.177 0.000 1.990 408 L HA -0.227 4.122 4.340 0.015 0.000 0.213 408 L C 2.471 179.279 176.870 -0.105 0.000 1.072 408 L CA 1.745 56.536 54.840 -0.082 0.000 0.755 408 L CB -0.658 41.355 42.059 -0.078 0.000 0.889 408 L HN -0.037 nan 8.230 nan 0.000 0.432 409 V N -0.732 119.093 119.914 -0.149 0.000 2.343 409 V HA -0.290 3.839 4.120 0.015 0.000 0.247 409 V C 2.711 178.707 176.094 -0.164 0.000 1.051 409 V CA 1.927 64.151 62.300 -0.127 0.000 1.036 409 V CB -0.633 31.118 31.823 -0.121 0.000 0.654 409 V HN 0.466 nan 8.190 nan 0.000 0.451 410 R N -0.931 119.394 120.500 -0.292 0.000 2.083 410 R HA -0.189 4.160 4.340 0.015 0.000 0.237 410 R C 2.293 178.403 176.300 -0.316 0.000 1.137 410 R CA 2.155 58.023 56.100 -0.387 0.000 0.951 410 R CB -0.338 29.565 30.300 -0.661 0.000 0.851 410 R HN 0.635 nan 8.270 nan 0.000 0.434 411 Y N -1.108 119.160 120.300 -0.054 0.000 2.365 411 Y HA -0.016 4.542 4.550 0.013 0.000 0.293 411 Y C 2.489 178.359 175.900 -0.050 0.000 1.119 411 Y CA 0.830 58.907 58.100 -0.040 0.000 1.203 411 Y CB 0.070 38.507 38.460 -0.039 0.000 1.026 411 Y HN 0.092 nan 8.280 nan 0.000 0.549 412 T N 0.312 114.903 114.554 0.061 0.000 2.746 412 T HA -0.184 4.175 4.350 0.015 0.000 0.267 412 T C 1.706 176.367 174.700 -0.065 0.000 1.039 412 T CA 1.396 63.489 62.100 -0.011 0.000 1.142 412 T CB -0.192 68.661 68.868 -0.025 0.000 0.866 412 T HN 0.244 nan 8.240 nan 0.000 0.444 413 K N 0.643 121.012 120.400 -0.051 0.000 2.209 413 K HA -0.031 4.298 4.320 0.015 0.000 0.204 413 K C 2.294 178.870 176.600 -0.039 0.000 1.048 413 K CA 0.904 57.157 56.287 -0.057 0.000 0.940 413 K CB 0.066 32.540 32.500 -0.045 0.000 0.729 413 K HN 0.285 nan 8.250 nan 0.000 0.451 414 K N 0.067 120.471 120.400 0.007 0.000 2.211 414 K HA 0.017 4.346 4.320 0.015 0.000 0.201 414 K C 0.464 177.070 176.600 0.009 0.000 1.052 414 K CA 0.783 57.090 56.287 0.034 0.000 0.973 414 K CB 0.773 33.340 32.500 0.112 0.000 0.766 414 K HN -0.029 nan 8.250 nan 0.000 0.466 415 V N 0.356 120.265 119.914 -0.009 0.000 2.554 415 V HA 0.169 4.298 4.120 0.015 0.000 0.258 415 V C -2.590 173.440 176.094 -0.106 0.000 0.919 415 V CA -1.319 60.962 62.300 -0.032 0.000 0.910 415 V CB 1.156 32.990 31.823 0.018 0.000 1.100 415 V HN -0.125 nan 8.190 nan 0.000 0.491 416 P HA -0.082 nan 4.420 nan 0.000 0.225 416 P C 1.336 178.450 177.300 -0.310 0.000 1.148 416 P CA 1.075 63.861 63.100 -0.523 0.000 0.779 416 P CB 0.261 31.078 31.700 -1.472 0.000 0.780 417 Q N -1.025 118.698 119.800 -0.128 0.000 2.436 417 Q HA 0.002 4.351 4.340 0.015 0.000 0.209 417 Q C 0.603 176.624 176.000 0.035 0.000 0.965 417 Q CA 0.446 56.267 55.803 0.029 0.000 0.910 417 Q CB -0.769 28.016 28.738 0.078 0.000 0.980 417 Q HN 0.135 nan 8.270 nan 0.000 0.491 418 V N 0.563 120.485 119.914 0.014 0.000 2.924 418 V HA 0.047 4.176 4.120 0.015 0.000 0.305 418 V C 0.571 176.678 176.094 0.023 0.000 1.073 418 V CA -0.478 61.843 62.300 0.034 0.000 1.098 418 V CB 1.523 33.367 31.823 0.036 0.000 1.000 418 V HN 0.114 nan 8.190 nan 0.000 0.484 419 S N 2.334 118.051 115.700 0.027 0.000 2.549 419 S HA 0.015 4.494 4.470 0.015 0.000 0.286 419 S C 1.440 176.046 174.600 0.011 0.000 1.314 419 S CA 0.116 58.327 58.200 0.017 0.000 1.062 419 S CB 0.788 63.997 63.200 0.015 0.000 0.865 419 S HN 0.900 nan 8.310 nan 0.000 0.498 420 T N 6.363 120.920 114.554 0.004 0.000 2.684 420 T HA -0.050 4.309 4.350 0.015 0.000 0.267 420 T C -0.951 173.752 174.700 0.005 0.000 1.036 420 T CA 1.496 63.597 62.100 0.002 0.000 1.148 420 T CB -0.971 67.890 68.868 -0.012 0.000 0.863 420 T HN 0.668 nan 8.240 nan 0.000 0.436 421 P HA -0.022 nan 4.420 nan 0.000 0.220 421 P C 1.299 178.606 177.300 0.012 0.000 1.148 421 P CA 1.150 64.253 63.100 0.006 0.000 0.803 421 P CB -0.244 31.457 31.700 0.001 0.000 0.782 422 T N 0.170 114.731 114.554 0.013 0.000 2.896 422 T HA 0.034 4.393 4.350 0.015 0.000 0.263 422 T C 1.941 176.649 174.700 0.012 0.000 1.050 422 T CA 0.684 62.792 62.100 0.014 0.000 1.140 422 T CB -0.634 68.246 68.868 0.020 0.000 0.877 422 T HN 0.038 nan 8.240 nan 0.000 0.457 423 L N 0.712 121.945 121.223 0.017 0.000 2.056 423 L HA -0.075 4.274 4.340 0.015 0.000 0.207 423 L C 2.593 179.480 176.870 0.029 0.000 1.078 423 L CA 0.857 55.711 54.840 0.024 0.000 0.749 423 L CB -0.487 41.589 42.059 0.028 0.000 0.901 423 L HN 0.142 nan 8.230 nan 0.000 0.433 424 V N -0.138 119.791 119.914 0.026 0.000 2.295 424 V HA -0.305 3.824 4.120 0.015 0.000 0.246 424 V C 2.462 178.575 176.094 0.033 0.000 1.049 424 V CA 2.082 64.401 62.300 0.032 0.000 1.024 424 V CB -0.379 31.465 31.823 0.034 0.000 0.648 424 V HN 0.466 nan 8.190 nan 0.000 0.447 425 E N 0.102 120.317 120.200 0.025 0.000 2.058 425 E HA -0.199 4.160 4.350 0.015 0.000 0.194 425 E C 2.091 178.698 176.600 0.013 0.000 0.997 425 E CA 1.791 58.204 56.400 0.022 0.000 0.801 425 E CB -0.312 29.398 29.700 0.017 0.000 0.746 425 E HN 0.308 nan 8.360 nan 0.000 0.450 426 V N 0.243 120.157 119.914 -0.001 0.000 2.287 426 V HA -0.286 3.844 4.120 0.015 0.000 0.248 426 V C 2.342 178.432 176.094 -0.007 0.000 1.053 426 V CA 2.112 64.394 62.300 -0.029 0.000 1.027 426 V CB -0.580 31.202 31.823 -0.069 0.000 0.646 426 V HN 0.320 nan 8.190 nan 0.000 0.447 427 S N -0.477 115.241 115.700 0.031 0.000 2.382 427 S HA -0.183 4.296 4.470 0.015 0.000 0.228 427 S C 2.006 176.632 174.600 0.043 0.000 1.027 427 S CA 1.366 59.600 58.200 0.056 0.000 0.991 427 S CB -0.316 62.916 63.200 0.053 0.000 0.823 427 S HN 0.553 nan 8.310 nan 0.000 0.469 428 R N 1.530 122.059 120.500 0.047 0.000 2.075 428 R HA 0.051 4.400 4.340 0.015 0.000 0.232 428 R C 1.965 178.302 176.300 0.061 0.000 1.126 428 R CA 1.162 57.303 56.100 0.067 0.000 0.963 428 R CB -0.450 29.892 30.300 0.069 0.000 0.858 428 R HN 0.378 nan 8.270 nan 0.000 0.435 429 N N 0.879 119.599 118.700 0.033 0.000 2.120 429 N HA -0.134 4.615 4.740 0.015 0.000 0.188 429 N C 1.774 177.294 175.510 0.016 0.000 1.024 429 N CA 1.003 54.061 53.050 0.014 0.000 0.852 429 N CB -0.129 38.358 38.487 -0.001 0.000 1.003 429 N HN 0.047 nan 8.380 nan 0.000 0.424 430 L N 1.104 122.346 121.223 0.032 0.000 2.046 430 L HA -0.052 4.297 4.340 0.015 0.000 0.208 430 L C 2.424 179.380 176.870 0.142 0.000 1.077 430 L CA 1.474 56.352 54.840 0.063 0.000 0.747 430 L CB -1.392 40.708 42.059 0.068 0.000 0.896 430 L HN 0.151 nan 8.230 nan 0.000 0.432 431 G N -0.921 107.985 108.800 0.177 0.000 2.440 431 G HA2 -0.274 3.695 3.960 0.015 0.000 0.218 431 G HA3 -0.274 3.695 3.960 0.015 0.000 0.218 431 G C 1.698 176.724 174.900 0.210 0.000 1.154 431 G CA 0.706 46.018 45.100 0.352 0.000 0.767 431 G HN 0.376 nan 8.290 nan 0.000 0.552 432 K N 0.034 120.485 120.400 0.085 0.000 2.147 432 K HA 0.006 4.335 4.320 0.015 0.000 0.205 432 K C 2.494 179.006 176.600 -0.146 0.000 1.049 432 K CA 0.865 57.140 56.287 -0.020 0.000 0.936 432 K CB -0.182 32.286 32.500 -0.054 0.000 0.722 432 K HN 0.248 nan 8.250 nan 0.000 0.446 433 V N 0.936 120.773 119.914 -0.128 0.000 2.307 433 V HA -0.163 3.966 4.120 0.015 0.000 0.245 433 V C 2.422 178.417 176.094 -0.165 0.000 1.045 433 V CA 2.191 64.384 62.300 -0.177 0.000 1.024 433 V CB -0.921 30.884 31.823 -0.031 0.000 0.651 433 V HN 0.481 nan 8.190 nan 0.000 0.449 434 G N -1.188 107.522 108.800 -0.150 0.000 2.442 434 G HA2 -0.292 3.677 3.960 0.015 0.000 0.219 434 G HA3 -0.292 3.677 3.960 0.015 0.000 0.219 434 G C 1.912 176.203 174.900 -1.015 0.000 1.141 434 G CA 1.288 46.103 45.100 -0.474 0.000 0.763 434 G HN 0.486 nan 8.290 nan 0.000 0.554 435 S N -0.502 114.753 115.700 -0.741 0.000 2.428 435 S HA -0.000 4.479 4.470 0.015 0.000 0.230 435 S C 2.254 176.673 174.600 -0.302 0.000 1.014 435 S CA 1.695 59.552 58.200 -0.572 0.000 0.957 435 S CB -0.118 63.069 63.200 -0.022 0.000 0.784 435 S HN 0.301 nan 8.310 nan 0.000 0.499 436 K N 0.375 120.632 120.400 -0.238 0.000 2.067 436 K HA 0.191 4.520 4.320 0.015 0.000 0.203 436 K C 2.022 178.601 176.600 -0.035 0.000 1.048 436 K CA 1.375 57.587 56.287 -0.124 0.000 0.954 436 K CB -0.584 31.823 32.500 -0.155 0.000 0.737 436 K HN 0.415 nan 8.250 nan 0.000 0.444 437 c N -0.405 118.189 118.600 -0.010 0.000 2.495 437 c HA 0.090 4.669 4.570 0.015 0.000 0.275 437 c C 2.366 176.474 174.090 0.029 0.000 1.392 437 c CA -0.087 56.327 56.329 0.142 0.000 1.766 437 c CB -0.815 41.773 42.510 0.130 0.000 1.933 437 c HN 0.555 nan 8.230 nan 0.000 0.519 438 c N 0.948 119.439 118.600 -0.182 0.000 2.500 438 c HA -0.001 4.578 4.570 0.015 0.000 0.273 438 c C 2.383 176.422 174.090 -0.084 0.000 1.428 438 c CA 0.645 56.877 56.329 -0.161 0.000 1.766 438 c CB -1.020 41.291 42.510 -0.333 0.000 1.817 438 c HN 0.544 nan 8.230 nan 0.000 0.543 439 K N 0.474 120.794 120.400 -0.132 0.000 2.486 439 K HA 0.078 4.407 4.320 0.015 0.000 0.194 439 K C 0.487 176.986 176.600 -0.169 0.000 1.033 439 K CA 0.547 56.750 56.287 -0.139 0.000 1.004 439 K CB -0.319 32.067 32.500 -0.189 0.000 0.798 439 K HN 0.637 nan 8.250 nan 0.000 0.495 440 H N 0.897 119.955 119.070 -0.020 0.000 2.508 440 H HA 0.231 4.796 4.556 0.015 0.000 0.358 440 H C -2.035 173.287 175.328 -0.009 0.000 1.212 440 H CA -2.020 54.022 56.048 -0.011 0.000 1.356 440 H CB 0.585 30.342 29.762 -0.008 0.000 1.525 440 H HN -0.141 nan 8.280 nan 0.000 0.578 441 P HA 0.040 nan 4.420 nan 0.000 0.276 441 P C 0.857 178.193 177.300 0.059 0.000 1.252 441 P CA -0.302 62.841 63.100 0.073 0.000 0.802 441 P CB 0.933 32.665 31.700 0.053 0.000 1.035 442 E N 0.904 121.127 120.200 0.039 0.000 2.273 442 E HA -0.254 4.105 4.350 0.015 0.000 0.198 442 E C 1.360 177.974 176.600 0.024 0.000 1.002 442 E CA 1.276 57.696 56.400 0.033 0.000 0.828 442 E CB -0.278 29.440 29.700 0.030 0.000 0.747 442 E HN 0.468 nan 8.360 nan 0.000 0.491 443 A N 0.038 122.865 122.820 0.011 0.000 2.169 443 A HA -0.027 4.302 4.320 0.015 0.000 0.212 443 A C 1.906 179.469 177.584 -0.035 0.000 1.153 443 A CA 0.781 52.812 52.037 -0.009 0.000 0.756 443 A CB 0.190 19.174 19.000 -0.026 0.000 0.813 443 A HN 0.044 nan 8.150 nan 0.000 0.471 444 K N -0.463 119.910 120.400 -0.046 0.000 2.374 444 K HA 0.219 4.548 4.320 0.015 0.000 0.202 444 K C 1.654 178.170 176.600 -0.141 0.000 1.040 444 K CA 0.136 56.344 56.287 -0.133 0.000 1.085 444 K CB -0.500 31.870 32.500 -0.217 0.000 0.873 444 K HN 0.677 nan 8.250 nan 0.000 0.539 445 R N -0.296 120.181 120.500 -0.039 0.000 2.073 445 R HA 0.133 4.482 4.340 0.015 0.000 0.229 445 R C 2.435 178.727 176.300 -0.013 0.000 1.120 445 R CA 1.850 57.947 56.100 -0.006 0.000 0.967 445 R CB -0.316 30.001 30.300 0.029 0.000 0.862 445 R HN 0.294 nan 8.270 nan 0.000 0.436 446 M N 1.003 120.596 119.600 -0.012 0.000 2.086 446 M HA -0.067 4.422 4.480 0.015 0.000 0.261 446 M C -0.950 175.326 176.300 -0.041 0.000 1.067 446 M CA 1.771 57.062 55.300 -0.015 0.000 1.116 446 M CB -0.555 32.044 32.600 -0.002 0.000 1.348 446 M HN -0.092 nan 8.290 nan 0.000 0.407 447 P HA -0.158 nan 4.420 nan 0.000 0.215 447 P C 1.692 178.920 177.300 -0.120 0.000 1.153 447 P CA 1.252 64.288 63.100 -0.106 0.000 0.853 447 P CB -0.299 31.319 31.700 -0.136 0.000 0.788 448 c N -0.436 118.091 118.600 -0.121 0.000 2.432 448 c HA -0.073 4.506 4.570 0.015 0.000 0.277 448 c C 2.812 176.902 174.090 -0.002 0.000 1.249 448 c CA 1.580 57.853 56.329 -0.094 0.000 1.725 448 c CB -1.665 40.831 42.510 -0.023 0.000 2.028 448 c HN 0.204 nan 8.230 nan 0.000 0.477 449 A N -0.167 122.679 122.820 0.043 0.000 1.902 449 A HA -0.208 4.121 4.320 0.015 0.000 0.217 449 A C 2.152 179.763 177.584 0.046 0.000 1.181 449 A CA 1.957 54.046 52.037 0.085 0.000 0.623 449 A CB -0.929 18.104 19.000 0.054 0.000 0.818 449 A HN 0.820 nan 8.150 nan 0.000 0.443 450 E N -0.012 120.186 120.200 -0.003 0.000 2.038 450 E HA -0.289 4.070 4.350 0.015 0.000 0.195 450 E C 1.553 178.145 176.600 -0.013 0.000 1.000 450 E CA 1.665 58.066 56.400 0.001 0.000 0.803 450 E CB -0.277 29.422 29.700 -0.003 0.000 0.750 450 E HN 0.547 nan 8.360 nan 0.000 0.448 451 D N -0.710 119.632 120.400 -0.096 0.000 2.160 451 D HA -0.221 4.428 4.640 0.015 0.000 0.189 451 D C 1.757 177.940 176.300 -0.195 0.000 1.003 451 D CA 1.966 55.840 54.000 -0.211 0.000 0.846 451 D CB -0.317 40.196 40.800 -0.478 0.000 0.949 451 D HN 0.394 nan 8.370 nan 0.000 0.446 452 Y N -0.827 119.484 120.300 0.020 0.000 2.286 452 Y HA -0.005 4.554 4.550 0.014 0.000 0.293 452 Y C 2.071 177.965 175.900 -0.010 0.000 1.124 452 Y CA -0.248 57.859 58.100 0.012 0.000 1.178 452 Y CB -0.029 38.439 38.460 0.014 0.000 1.010 452 Y HN -0.038 nan 8.280 nan 0.000 0.536 453 L N 0.161 121.464 121.223 0.132 0.000 2.131 453 L HA -0.213 4.136 4.340 0.015 0.000 0.210 453 L C 2.627 179.486 176.870 -0.018 0.000 1.092 453 L CA 1.930 56.790 54.840 0.033 0.000 0.759 453 L CB -1.140 40.926 42.059 0.012 0.000 0.903 453 L HN 0.296 nan 8.230 nan 0.000 0.435 454 S N -1.058 114.638 115.700 -0.007 0.000 2.356 454 S HA -0.163 4.316 4.470 0.015 0.000 0.223 454 S C 2.023 176.599 174.600 -0.039 0.000 1.032 454 S CA 1.445 59.622 58.200 -0.038 0.000 1.005 454 S CB -1.325 61.850 63.200 -0.041 0.000 0.867 454 S HN 0.327 nan 8.310 nan 0.000 0.449 455 V N 0.010 119.923 119.914 -0.002 0.000 2.548 455 V HA 0.029 4.158 4.120 0.015 0.000 0.249 455 V C 2.259 178.351 176.094 -0.003 0.000 1.055 455 V CA 1.296 63.602 62.300 0.009 0.000 1.065 455 V CB -1.115 30.741 31.823 0.056 0.000 0.681 455 V HN 0.394 nan 8.190 nan 0.000 0.462 456 V N -0.161 119.747 119.914 -0.010 0.000 2.379 456 V HA -0.107 4.022 4.120 0.015 0.000 0.245 456 V C 2.571 178.591 176.094 -0.123 0.000 1.044 456 V CA 1.826 64.096 62.300 -0.050 0.000 1.036 456 V CB -0.516 31.275 31.823 -0.054 0.000 0.664 456 V HN 0.457 nan 8.190 nan 0.000 0.453 457 L N 0.279 121.403 121.223 -0.166 0.000 2.156 457 L HA -0.057 4.292 4.340 0.015 0.000 0.208 457 L C 2.108 178.895 176.870 -0.138 0.000 1.095 457 L CA 1.690 56.369 54.840 -0.269 0.000 0.770 457 L CB -1.273 40.607 42.059 -0.298 0.000 0.914 457 L HN 0.381 nan 8.230 nan 0.000 0.439 458 N N -1.230 117.427 118.700 -0.071 0.000 2.135 458 N HA -0.167 4.582 4.740 0.015 0.000 0.186 458 N C 1.813 177.315 175.510 -0.012 0.000 1.027 458 N CA 0.915 53.950 53.050 -0.024 0.000 0.849 458 N CB 0.078 38.552 38.487 -0.021 0.000 1.002 458 N HN 0.187 nan 8.380 nan 0.000 0.425 459 Q N 0.039 119.827 119.800 -0.019 0.000 2.112 459 Q HA -0.150 4.199 4.340 0.015 0.000 0.206 459 Q C 1.941 177.939 176.000 -0.003 0.000 0.987 459 Q CA 0.831 56.631 55.803 -0.005 0.000 0.858 459 Q CB -0.593 28.144 28.738 -0.002 0.000 0.905 459 Q HN 0.349 nan 8.270 nan 0.000 0.420 460 L N 0.164 121.367 121.223 -0.034 0.000 1.989 460 L HA -0.204 4.145 4.340 0.015 0.000 0.211 460 L C 2.503 179.400 176.870 0.045 0.000 1.071 460 L CA 1.710 56.533 54.840 -0.028 0.000 0.749 460 L CB -0.987 40.992 42.059 -0.134 0.000 0.890 460 L HN 0.243 nan 8.230 nan 0.000 0.431 461 c N -1.648 116.984 118.600 0.053 0.000 2.446 461 c HA -0.120 4.459 4.570 0.015 0.000 0.277 461 c C 2.782 176.937 174.090 0.110 0.000 1.275 461 c CA 0.830 57.226 56.329 0.112 0.000 1.727 461 c CB -0.962 41.617 42.510 0.116 0.000 2.010 461 c HN 0.582 nan 8.230 nan 0.000 0.486 462 V N -0.261 119.692 119.914 0.064 0.000 2.407 462 V HA -0.202 3.927 4.120 0.015 0.000 0.248 462 V C 2.207 178.332 176.094 0.052 0.000 1.055 462 V CA 1.838 64.165 62.300 0.046 0.000 1.049 462 V CB -1.083 30.751 31.823 0.018 0.000 0.662 462 V HN 0.490 nan 8.190 nan 0.000 0.455 463 L N -0.231 121.028 121.223 0.060 0.000 1.955 463 L HA -0.200 4.149 4.340 0.015 0.000 0.213 463 L C 2.905 179.826 176.870 0.085 0.000 1.072 463 L CA 2.520 57.395 54.840 0.059 0.000 0.755 463 L CB -0.895 41.199 42.059 0.058 0.000 0.888 463 L HN 0.444 nan 8.230 nan 0.000 0.432 464 H N -0.516 118.568 119.070 0.024 0.000 2.426 464 H HA -0.246 4.320 4.556 0.016 0.000 0.298 464 H C 2.104 177.445 175.328 0.021 0.000 1.107 464 H CA 1.986 58.051 56.048 0.029 0.000 1.298 464 H CB 0.264 30.056 29.762 0.051 0.000 1.377 464 H HN 0.512 nan 8.280 nan 0.000 0.519 465 E N 0.522 120.789 120.200 0.111 0.000 2.118 465 E HA -0.165 4.194 4.350 0.015 0.000 0.195 465 E C 2.082 178.670 176.600 -0.020 0.000 0.992 465 E CA 1.090 57.518 56.400 0.047 0.000 0.804 465 E CB 0.197 29.927 29.700 0.049 0.000 0.741 465 E HN 0.481 nan 8.360 nan 0.000 0.458 466 K N -0.427 119.961 120.400 -0.020 0.000 1.980 466 K HA -0.033 4.296 4.320 0.015 0.000 0.208 466 K C 0.803 177.363 176.600 -0.067 0.000 1.043 466 K CA 1.529 57.795 56.287 -0.034 0.000 0.938 466 K CB 0.045 32.535 32.500 -0.018 0.000 0.724 466 K HN 0.090 nan 8.250 nan 0.000 0.438 467 T N 1.994 116.495 114.554 -0.089 0.000 3.254 467 T HA 0.326 4.685 4.350 0.015 0.000 0.385 467 T C -2.692 171.854 174.700 -0.257 0.000 1.528 467 T CA -2.018 60.011 62.100 -0.118 0.000 1.212 467 T CB 0.980 69.809 68.868 -0.066 0.000 1.145 467 T HN -0.134 nan 8.240 nan 0.000 0.631 468 P HA 0.188 nan 4.420 nan 0.000 0.266 468 P C 0.291 177.360 177.300 -0.384 0.000 1.193 468 P CA -0.216 62.507 63.100 -0.629 0.000 0.770 468 P CB 0.925 32.448 31.700 -0.294 0.000 0.836 469 V N -0.186 119.544 119.914 -0.306 0.000 3.151 469 V HA 0.128 4.257 4.120 0.015 0.000 0.235 469 V C 0.396 176.591 176.094 0.169 0.000 1.501 469 V CA 0.551 62.876 62.300 0.042 0.000 1.211 469 V CB 0.807 32.700 31.823 0.116 0.000 1.049 469 V HN 0.557 nan 8.190 nan 0.000 0.455 470 S N 0.735 116.658 115.700 0.373 0.000 2.571 470 S HA 0.288 4.767 4.470 0.015 0.000 0.284 470 S C 0.504 175.198 174.600 0.156 0.000 1.128 470 S CA -0.123 58.190 58.200 0.188 0.000 0.970 470 S CB 1.639 64.902 63.200 0.104 0.000 1.039 470 S HN 0.561 nan 8.310 nan 0.000 0.485 471 D N 4.778 125.227 120.400 0.081 0.000 2.178 471 D HA -0.185 4.464 4.640 0.015 0.000 0.201 471 D C 1.457 177.751 176.300 -0.009 0.000 0.980 471 D CA 0.965 54.994 54.000 0.048 0.000 0.842 471 D CB -0.097 40.718 40.800 0.026 0.000 0.948 471 D HN 0.523 nan 8.370 nan 0.000 0.472 472 R N 0.542 121.019 120.500 -0.038 0.000 2.081 472 R HA -0.054 4.295 4.340 0.015 0.000 0.235 472 R C 2.697 178.863 176.300 -0.224 0.000 1.131 472 R CA 1.130 57.164 56.100 -0.110 0.000 0.960 472 R CB -0.453 29.791 30.300 -0.093 0.000 0.856 472 R HN 0.093 nan 8.270 nan 0.000 0.436 473 V N 0.449 120.213 119.914 -0.250 0.000 2.261 473 V HA -0.268 3.861 4.120 0.015 0.000 0.246 473 V C 2.086 177.952 176.094 -0.380 0.000 1.047 473 V CA 2.359 64.393 62.300 -0.443 0.000 1.015 473 V CB -0.718 30.715 31.823 -0.651 0.000 0.642 473 V HN 0.430 nan 8.190 nan 0.000 0.446 474 T N -0.457 113.978 114.554 -0.199 0.000 2.737 474 T HA -0.291 4.068 4.350 0.015 0.000 0.269 474 T C 1.948 176.616 174.700 -0.053 0.000 1.040 474 T CA 1.825 63.922 62.100 -0.005 0.000 1.142 474 T CB -0.253 68.694 68.868 0.131 0.000 0.861 474 T HN 0.394 nan 8.240 nan 0.000 0.456 475 K N 0.258 120.599 120.400 -0.098 0.000 2.026 475 K HA -0.100 4.229 4.320 0.015 0.000 0.208 475 K C 2.492 179.015 176.600 -0.129 0.000 1.048 475 K CA 1.403 57.634 56.287 -0.093 0.000 0.929 475 K CB -0.412 32.028 32.500 -0.100 0.000 0.713 475 K HN 0.368 nan 8.250 nan 0.000 0.439 476 c N 0.192 118.629 118.600 -0.272 0.000 2.440 476 c HA -0.088 4.491 4.570 0.015 0.000 0.278 476 c C 2.919 176.944 174.090 -0.109 0.000 1.295 476 c CA 0.247 56.369 56.329 -0.345 0.000 1.738 476 c CB -0.908 40.990 42.510 -1.019 0.000 1.987 476 c HN 0.618 nan 8.230 nan 0.000 0.492 477 c N 0.969 119.529 118.600 -0.065 0.000 2.457 477 c HA -0.061 4.518 4.570 0.015 0.000 0.278 477 c C 2.853 177.005 174.090 0.103 0.000 1.309 477 c CA 1.937 58.323 56.329 0.095 0.000 1.735 477 c CB -1.446 41.116 42.510 0.086 0.000 1.992 477 c HN 0.819 nan 8.230 nan 0.000 0.493 478 T N -2.166 112.424 114.554 0.059 0.000 3.065 478 T HA 0.066 4.425 4.350 0.015 0.000 0.252 478 T C 0.565 175.316 174.700 0.085 0.000 1.099 478 T CA 0.235 62.371 62.100 0.061 0.000 1.063 478 T CB 0.098 68.981 68.868 0.024 0.000 0.948 478 T HN 0.611 nan 8.240 nan 0.000 0.506 479 E N 1.495 121.745 120.200 0.084 0.000 2.816 479 E HA 0.321 4.680 4.350 0.015 0.000 0.260 479 E C -0.004 176.722 176.600 0.209 0.000 1.414 479 E CA -0.436 56.025 56.400 0.100 0.000 1.074 479 E CB 0.575 30.299 29.700 0.040 0.000 1.123 479 E HN 0.271 nan 8.360 nan 0.000 0.664 480 S N 0.248 116.052 115.700 0.173 0.000 2.558 480 S HA -0.058 4.421 4.470 0.015 0.000 0.288 480 S C 1.160 175.774 174.600 0.023 0.000 1.318 480 S CA -0.445 57.863 58.200 0.179 0.000 1.056 480 S CB 0.269 63.521 63.200 0.087 0.000 0.853 480 S HN 0.470 nan 8.310 nan 0.000 0.505 481 L N 5.239 126.285 121.223 -0.294 0.000 2.376 481 L HA 0.014 4.363 4.340 0.015 0.000 0.219 481 L C 1.957 178.704 176.870 -0.206 0.000 1.133 481 L CA 1.164 55.743 54.840 -0.435 0.000 0.816 481 L CB -0.672 40.782 42.059 -1.009 0.000 0.933 481 L HN 0.649 nan 8.230 nan 0.000 0.449 482 V N -0.203 119.629 119.914 -0.136 0.000 3.052 482 V HA -0.066 4.063 4.120 0.015 0.000 0.254 482 V C 1.585 177.660 176.094 -0.032 0.000 1.100 482 V CA 0.935 63.196 62.300 -0.066 0.000 1.112 482 V CB -0.111 31.684 31.823 -0.048 0.000 0.738 482 V HN 0.479 nan 8.190 nan 0.000 0.469 483 N N -0.612 118.080 118.700 -0.012 0.000 2.205 483 N HA 0.104 4.853 4.740 0.015 0.000 0.201 483 N C 1.611 177.142 175.510 0.034 0.000 1.128 483 N CA -0.043 53.011 53.050 0.007 0.000 0.867 483 N CB 0.184 38.676 38.487 0.009 0.000 0.996 483 N HN 0.387 nan 8.380 nan 0.000 0.503 484 R N 1.370 121.900 120.500 0.050 0.000 2.115 484 R HA -0.085 4.264 4.340 0.015 0.000 0.239 484 R C 2.122 178.569 176.300 0.246 0.000 1.133 484 R CA 1.503 57.684 56.100 0.135 0.000 0.935 484 R CB 0.045 30.412 30.300 0.112 0.000 0.853 484 R HN -0.026 nan 8.270 nan 0.000 0.433 485 R N -0.033 120.559 120.500 0.153 0.000 2.075 485 R HA -0.046 4.303 4.340 0.015 0.000 0.232 485 R C -0.868 175.519 176.300 0.145 0.000 1.126 485 R CA 1.477 57.667 56.100 0.149 0.000 0.963 485 R CB -1.248 29.079 30.300 0.046 0.000 0.858 485 R HN 0.297 nan 8.270 nan 0.000 0.435 486 P HA -0.084 nan 4.420 nan 0.000 0.217 486 P C 1.604 178.933 177.300 0.049 0.000 1.150 486 P CA 0.861 63.991 63.100 0.051 0.000 0.832 486 P CB -0.233 31.477 31.700 0.017 0.000 0.787 487 c N -1.964 116.655 118.600 0.032 0.000 2.425 487 c HA -0.099 4.480 4.570 0.015 0.000 0.277 487 c C 2.364 176.399 174.090 -0.092 0.000 1.280 487 c CA 0.645 56.940 56.329 -0.058 0.000 1.744 487 c CB -2.127 40.307 42.510 -0.127 0.000 1.989 487 c HN 0.065 nan 8.230 nan 0.000 0.491 488 F N 1.215 121.148 119.950 -0.029 0.000 2.206 488 F HA -0.039 4.498 4.527 0.016 0.000 0.298 488 F C 2.729 178.527 175.800 -0.003 0.000 1.090 488 F CA 1.776 59.753 58.000 -0.038 0.000 1.323 488 F CB -0.394 38.562 39.000 -0.073 0.000 1.028 488 F HN 0.106 nan 8.300 nan 0.000 0.492 489 S N -0.134 115.681 115.700 0.191 0.000 2.399 489 S HA -0.135 4.344 4.470 0.015 0.000 0.231 489 S C 2.113 176.769 174.600 0.093 0.000 1.022 489 S CA 0.958 59.240 58.200 0.137 0.000 0.983 489 S CB -0.491 62.767 63.200 0.097 0.000 0.803 489 S HN 0.346 nan 8.310 nan 0.000 0.480 490 A N 0.714 123.567 122.820 0.055 0.000 2.238 490 A HA 0.319 4.648 4.320 0.015 0.000 0.208 490 A C 0.721 178.315 177.584 0.016 0.000 1.177 490 A CA -0.027 52.025 52.037 0.025 0.000 0.804 490 A CB -0.354 18.647 19.000 0.002 0.000 0.823 490 A HN 0.397 nan 8.150 nan 0.000 0.482 491 L N 1.264 122.501 121.223 0.024 0.000 2.525 491 L HA 0.042 4.391 4.340 0.015 0.000 0.278 491 L C 0.217 177.108 176.870 0.035 0.000 1.218 491 L CA 0.225 55.073 54.840 0.014 0.000 0.878 491 L CB 0.362 42.442 42.059 0.035 0.000 1.127 491 L HN 0.444 nan 8.230 nan 0.000 0.492 492 E N 1.468 121.680 120.200 0.019 0.000 2.232 492 E HA 0.384 4.743 4.350 0.015 0.000 0.264 492 E C -0.841 175.771 176.600 0.021 0.000 0.973 492 E CA -1.045 55.367 56.400 0.020 0.000 0.849 492 E CB 1.738 31.446 29.700 0.012 0.000 1.198 492 E HN 0.332 nan 8.360 nan 0.000 0.407 493 V N 0.231 120.155 119.914 0.017 0.000 2.694 493 V HA -0.045 4.084 4.120 0.015 0.000 0.306 493 V C 0.453 176.560 176.094 0.022 0.000 1.054 493 V CA -0.193 62.116 62.300 0.014 0.000 1.161 493 V CB 0.265 32.093 31.823 0.009 0.000 0.916 493 V HN 0.655 nan 8.190 nan 0.000 0.490 494 D N 3.353 123.767 120.400 0.023 0.000 2.416 494 D HA 0.077 4.726 4.640 0.015 0.000 0.240 494 D C 1.267 177.618 176.300 0.085 0.000 1.250 494 D CA 0.226 54.255 54.000 0.049 0.000 0.967 494 D CB 0.964 41.790 40.800 0.044 0.000 1.059 494 D HN 0.663 nan 8.370 nan 0.000 0.512 495 E N 1.436 121.673 120.200 0.062 0.000 2.150 495 E HA -0.129 4.230 4.350 0.015 0.000 0.193 495 E C 1.983 178.626 176.600 0.071 0.000 0.985 495 E CA 1.034 57.470 56.400 0.059 0.000 0.814 495 E CB -0.340 29.382 29.700 0.036 0.000 0.752 495 E HN 0.583 nan 8.360 nan 0.000 0.466 496 T N -0.155 114.445 114.554 0.078 0.000 2.595 496 T HA -0.155 4.204 4.350 0.015 0.000 0.264 496 T C 0.709 175.469 174.700 0.100 0.000 1.058 496 T CA 1.175 63.319 62.100 0.073 0.000 1.166 496 T CB -0.588 68.323 68.868 0.071 0.000 0.863 496 T HN 0.445 nan 8.240 nan 0.000 0.415 497 Y N 2.398 122.705 120.300 0.012 0.000 3.243 497 Y HA -0.063 4.496 4.550 0.015 0.000 0.357 497 Y C -0.440 175.467 175.900 0.011 0.000 1.239 497 Y CA -0.471 57.638 58.100 0.015 0.000 1.560 497 Y CB 0.150 38.621 38.460 0.019 0.000 1.150 497 Y HN -0.018 nan 8.280 nan 0.000 0.628 498 V N 8.032 127.437 119.914 -0.849 0.000 2.384 498 V HA 0.342 4.471 4.120 0.015 0.000 0.287 498 V C -2.100 173.455 176.094 -0.898 0.000 1.020 498 V CA -2.308 59.619 62.300 -0.621 0.000 0.850 498 V CB 1.213 32.834 31.823 -0.336 0.000 0.987 498 V HN 0.697 nan 8.190 nan 0.000 0.436 499 P HA 0.007 nan 4.420 nan 0.000 0.264 499 P C -0.337 176.909 177.300 -0.091 0.000 1.179 499 P CA 0.047 63.029 63.100 -0.198 0.000 0.763 499 P CB 0.463 32.092 31.700 -0.119 0.000 0.806 500 K N 2.274 122.742 120.400 0.114 0.000 2.339 500 K HA 0.089 4.418 4.320 0.015 0.000 0.286 500 K C 0.118 176.902 176.600 0.305 0.000 1.050 500 K CA -0.247 56.146 56.287 0.177 0.000 0.956 500 K CB 0.403 33.041 32.500 0.230 0.000 0.990 500 K HN 0.236 nan 8.250 nan 0.000 0.475 501 E N 3.830 124.153 120.200 0.204 0.000 2.481 501 E HA -0.111 4.248 4.350 0.015 0.000 0.263 501 E C -0.370 176.388 176.600 0.262 0.000 0.992 501 E CA -0.098 56.458 56.400 0.260 0.000 0.938 501 E CB 0.114 29.904 29.700 0.150 0.000 0.933 501 E HN 0.429 nan 8.360 nan 0.000 0.453 502 F N 3.885 123.925 119.950 0.150 0.000 2.628 502 F HA 0.143 4.678 4.527 0.015 0.000 0.362 502 F C 0.658 176.445 175.800 -0.022 0.000 1.148 502 F CA 0.794 58.710 58.000 -0.140 0.000 1.352 502 F CB 0.487 39.437 39.000 -0.084 0.000 1.081 502 F HN 0.502 nan 8.300 nan 0.000 0.605 503 N N 3.443 121.461 118.700 -1.137 0.000 2.503 503 N HA 0.338 5.087 4.740 0.015 0.000 0.287 503 N C -0.221 174.689 175.510 -1.000 0.000 1.096 503 N CA 0.201 52.812 53.050 -0.733 0.000 0.936 503 N CB 1.947 40.180 38.487 -0.422 0.000 1.570 503 N HN 0.739 nan 8.380 nan 0.000 0.504 504 A N 2.970 125.506 122.820 -0.473 0.000 1.930 504 A HA 0.009 4.338 4.320 0.015 0.000 0.215 504 A C 1.896 179.417 177.584 -0.104 0.000 1.176 504 A CA 2.091 54.071 52.037 -0.096 0.000 0.632 504 A CB -0.798 18.342 19.000 0.233 0.000 0.819 504 A HN 0.803 nan 8.150 nan 0.000 0.445 505 E N -0.421 119.688 120.200 -0.151 0.000 2.130 505 E HA -0.225 4.134 4.350 0.015 0.000 0.196 505 E C 1.946 178.369 176.600 -0.294 0.000 0.998 505 E CA 2.181 58.481 56.400 -0.166 0.000 0.806 505 E CB -1.764 27.846 29.700 -0.151 0.000 0.738 505 E HN 0.615 nan 8.360 nan 0.000 0.459 506 T N -0.643 113.636 114.554 -0.458 0.000 2.867 506 T HA 0.048 4.407 4.350 0.015 0.000 0.268 506 T C 0.817 175.012 174.700 -0.841 0.000 1.057 506 T CA 1.126 62.785 62.100 -0.734 0.000 1.136 506 T CB -0.250 67.982 68.868 -1.061 0.000 0.874 506 T HN 0.500 nan 8.240 nan 0.000 0.466 507 F N 1.165 121.034 119.950 -0.135 0.000 2.850 507 F HA 0.311 4.847 4.527 0.015 0.000 0.306 507 F C 0.429 176.365 175.800 0.226 0.000 1.162 507 F CA -0.574 57.481 58.000 0.091 0.000 1.327 507 F CB 0.346 39.400 39.000 0.090 0.000 0.953 507 F HN -0.187 nan 8.300 nan 0.000 0.507 508 T N 1.536 116.150 114.554 0.101 0.000 2.756 508 T HA 0.417 4.776 4.350 0.015 0.000 0.290 508 T C -0.575 174.138 174.700 0.021 0.000 0.985 508 T CA -0.166 62.037 62.100 0.172 0.000 0.955 508 T CB 0.415 69.315 68.868 0.054 0.000 0.930 508 T HN -0.135 nan 8.240 nan 0.000 0.451 509 F N 1.968 122.119 119.950 0.336 0.000 2.470 509 F HA 0.508 5.044 4.527 0.015 0.000 0.329 509 F C 0.998 177.179 175.800 0.635 0.000 1.072 509 F CA -0.847 57.422 58.000 0.447 0.000 0.989 509 F CB 1.309 40.752 39.000 0.738 0.000 1.193 509 F HN 0.575 nan 8.300 nan 0.000 0.481 510 H N -0.449 118.814 119.070 0.321 0.000 2.771 510 H HA 0.499 5.064 4.556 0.015 0.000 0.367 510 H C 0.355 175.193 175.328 -0.817 0.000 1.172 510 H CA -0.776 55.182 56.048 -0.150 0.000 1.186 510 H CB 2.001 31.713 29.762 -0.083 0.000 1.790 510 H HN 0.713 nan 8.280 nan 0.000 0.556 511 A N 0.943 123.188 122.820 -0.958 0.000 2.076 511 A HA -0.221 4.108 4.320 0.015 0.000 0.220 511 A C 1.820 179.171 177.584 -0.388 0.000 1.160 511 A CA 1.808 53.267 52.037 -0.963 0.000 0.653 511 A CB -0.590 18.088 19.000 -0.536 0.000 0.801 511 A HN 0.894 nan 8.150 nan 0.000 0.455 512 D N 1.270 121.551 120.400 -0.198 0.000 2.228 512 D HA -0.241 4.408 4.640 0.015 0.000 0.203 512 D C 1.537 177.821 176.300 -0.026 0.000 0.988 512 D CA 1.674 55.631 54.000 -0.072 0.000 0.864 512 D CB -0.854 39.938 40.800 -0.014 0.000 0.928 512 D HN 0.726 nan 8.370 nan 0.000 0.469 513 I N -1.305 119.270 120.570 0.008 0.000 3.010 513 I HA -0.105 4.075 4.170 0.015 0.000 0.271 513 I C 1.827 177.989 176.117 0.076 0.000 1.293 513 I CA 0.439 61.806 61.300 0.112 0.000 1.452 513 I CB -0.649 37.529 38.000 0.295 0.000 1.082 513 I HN -0.037 nan 8.210 nan 0.000 0.484 514 c N -0.292 118.314 118.600 0.010 0.000 2.527 514 c HA 0.032 4.611 4.570 0.015 0.000 0.280 514 c C 2.777 176.868 174.090 0.000 0.000 1.353 514 c CA 0.836 57.173 56.329 0.013 0.000 1.749 514 c CB -0.960 41.549 42.510 -0.002 0.000 2.088 514 c HN 0.666 nan 8.230 nan 0.000 0.508 515 T N 0.408 114.954 114.554 -0.013 0.000 3.055 515 T HA 0.123 4.482 4.350 0.015 0.000 0.265 515 T C 0.622 175.323 174.700 0.002 0.000 1.111 515 T CA 0.387 62.481 62.100 -0.009 0.000 1.118 515 T CB -0.366 68.492 68.868 -0.017 0.000 0.909 515 T HN 0.347 nan 8.240 nan 0.000 0.501 516 L N 2.797 124.028 121.223 0.013 0.000 2.482 516 L HA 0.198 4.547 4.340 0.015 0.000 0.273 516 L C 1.024 177.903 176.870 0.016 0.000 1.228 516 L CA -0.529 54.324 54.840 0.021 0.000 0.827 516 L CB 0.456 42.540 42.059 0.043 0.000 1.099 516 L HN 0.336 nan 8.230 nan 0.000 0.494 517 S N 0.241 115.949 115.700 0.014 0.000 2.652 517 S HA 0.132 4.611 4.470 0.015 0.000 0.270 517 S C 0.838 175.439 174.600 0.002 0.000 1.243 517 S CA -0.814 57.389 58.200 0.005 0.000 0.999 517 S CB 1.558 64.761 63.200 0.006 0.000 0.973 517 S HN 0.590 nan 8.310 nan 0.000 0.544 518 E N 1.156 121.348 120.200 -0.014 0.000 2.114 518 E HA -0.228 4.131 4.350 0.015 0.000 0.199 518 E C 1.797 178.380 176.600 -0.028 0.000 1.008 518 E CA 1.634 58.012 56.400 -0.038 0.000 0.810 518 E CB -0.283 29.388 29.700 -0.049 0.000 0.739 518 E HN 0.829 nan 8.360 nan 0.000 0.456 519 K N 0.675 121.073 120.400 -0.003 0.000 2.057 519 K HA -0.125 4.204 4.320 0.015 0.000 0.206 519 K C 2.216 178.839 176.600 0.037 0.000 1.050 519 K CA 1.384 57.682 56.287 0.019 0.000 0.935 519 K CB 0.103 32.617 32.500 0.024 0.000 0.715 519 K HN -0.123 nan 8.250 nan 0.000 0.439 520 E N 0.497 120.718 120.200 0.034 0.000 2.106 520 E HA -0.148 4.211 4.350 0.015 0.000 0.192 520 E C 1.862 178.506 176.600 0.073 0.000 0.984 520 E CA 1.640 58.069 56.400 0.047 0.000 0.806 520 E CB -0.245 29.477 29.700 0.037 0.000 0.750 520 E HN 0.615 nan 8.360 nan 0.000 0.458 521 R N 0.453 120.998 120.500 0.074 0.000 2.240 521 R HA 0.097 4.446 4.340 0.015 0.000 0.203 521 R C 2.342 178.733 176.300 0.152 0.000 1.011 521 R CA 0.976 57.151 56.100 0.125 0.000 1.007 521 R CB -0.192 30.175 30.300 0.112 0.000 0.911 521 R HN 0.265 nan 8.270 nan 0.000 0.468 522 Q N 0.872 120.732 119.800 0.100 0.000 2.020 522 Q HA -0.027 4.322 4.340 0.015 0.000 0.198 522 Q C 2.056 178.188 176.000 0.220 0.000 0.974 522 Q CA 1.135 57.040 55.803 0.170 0.000 0.829 522 Q CB 0.054 28.861 28.738 0.115 0.000 0.894 522 Q HN 0.282 nan 8.270 nan 0.000 0.433 523 I N 1.072 121.731 120.570 0.149 0.000 2.335 523 I HA -0.256 3.923 4.170 0.015 0.000 0.251 523 I C 2.099 178.289 176.117 0.122 0.000 1.129 523 I CA 1.439 62.811 61.300 0.119 0.000 1.402 523 I CB -0.893 37.154 38.000 0.078 0.000 1.069 523 I HN 0.112 nan 8.210 nan 0.000 0.424 524 K N 1.480 121.968 120.400 0.147 0.000 2.001 524 K HA -0.136 4.193 4.320 0.015 0.000 0.208 524 K C 2.094 178.851 176.600 0.262 0.000 1.048 524 K CA 1.463 57.853 56.287 0.172 0.000 0.932 524 K CB -0.073 32.559 32.500 0.219 0.000 0.715 524 K HN 0.189 nan 8.250 nan 0.000 0.437 525 K N 0.130 120.724 120.400 0.324 0.000 2.025 525 K HA -0.121 4.208 4.320 0.015 0.000 0.207 525 K C 2.277 178.977 176.600 0.167 0.000 1.049 525 K CA 1.584 58.053 56.287 0.305 0.000 0.933 525 K CB -0.073 32.647 32.500 0.366 0.000 0.714 525 K HN 0.184 nan 8.250 nan 0.000 0.438 526 Q N 0.082 119.985 119.800 0.172 0.000 2.124 526 Q HA -0.128 4.221 4.340 0.015 0.000 0.202 526 Q C 2.060 178.099 176.000 0.066 0.000 0.977 526 Q CA 1.691 57.552 55.803 0.096 0.000 0.850 526 Q CB -0.204 28.598 28.738 0.107 0.000 0.901 526 Q HN 0.302 nan 8.270 nan 0.000 0.429 527 T N 0.859 115.457 114.554 0.072 0.000 2.746 527 T HA -0.169 4.190 4.350 0.015 0.000 0.267 527 T C 1.884 176.601 174.700 0.027 0.000 1.039 527 T CA 1.265 63.385 62.100 0.032 0.000 1.142 527 T CB -0.238 68.635 68.868 0.008 0.000 0.866 527 T HN 0.414 nan 8.240 nan 0.000 0.444 528 A N 1.189 124.053 122.820 0.073 0.000 1.898 528 A HA 0.028 4.357 4.320 0.015 0.000 0.216 528 A C 2.208 179.876 177.584 0.140 0.000 1.181 528 A CA 1.099 53.213 52.037 0.128 0.000 0.620 528 A CB -0.780 18.410 19.000 0.317 0.000 0.819 528 A HN 0.401 nan 8.150 nan 0.000 0.442 529 L N 0.143 121.399 121.223 0.055 0.000 2.042 529 L HA -0.135 4.214 4.340 0.015 0.000 0.210 529 L C 2.374 179.273 176.870 0.048 0.000 1.076 529 L CA 1.957 56.809 54.840 0.019 0.000 0.749 529 L CB -0.595 41.449 42.059 -0.026 0.000 0.893 529 L HN 0.167 nan 8.230 nan 0.000 0.432 530 V N -0.423 119.518 119.914 0.044 0.000 2.295 530 V HA -0.222 3.907 4.120 0.015 0.000 0.246 530 V C 2.641 178.783 176.094 0.079 0.000 1.049 530 V CA 1.745 64.069 62.300 0.040 0.000 1.024 530 V CB -0.699 31.138 31.823 0.023 0.000 0.648 530 V HN 0.430 nan 8.190 nan 0.000 0.447 531 E N -0.051 120.208 120.200 0.098 0.000 2.118 531 E HA -0.215 4.144 4.350 0.015 0.000 0.195 531 E C 2.099 178.921 176.600 0.369 0.000 0.992 531 E CA 1.132 57.622 56.400 0.150 0.000 0.804 531 E CB -0.448 29.224 29.700 -0.046 0.000 0.741 531 E HN 0.463 nan 8.360 nan 0.000 0.458 532 L N 0.523 121.974 121.223 0.381 0.000 2.046 532 L HA -0.129 4.220 4.340 0.015 0.000 0.208 532 L C 2.218 179.194 176.870 0.177 0.000 1.077 532 L CA 1.395 56.391 54.840 0.261 0.000 0.747 532 L CB -0.588 41.526 42.059 0.092 0.000 0.896 532 L HN -0.101 nan 8.230 nan 0.000 0.432 533 V N -0.445 119.540 119.914 0.118 0.000 2.548 533 V HA -0.218 3.911 4.120 0.015 0.000 0.249 533 V C 2.526 178.685 176.094 0.109 0.000 1.055 533 V CA 1.671 64.015 62.300 0.073 0.000 1.065 533 V CB -0.692 31.143 31.823 0.020 0.000 0.681 533 V HN 0.436 nan 8.190 nan 0.000 0.462 534 K N -0.717 119.771 120.400 0.147 0.000 2.283 534 K HA -0.166 4.163 4.320 0.015 0.000 0.202 534 K C 2.117 178.916 176.600 0.330 0.000 1.048 534 K CA 1.222 57.631 56.287 0.202 0.000 0.948 534 K CB -0.130 32.474 32.500 0.173 0.000 0.742 534 K HN 0.565 nan 8.250 nan 0.000 0.458 535 H N 0.476 119.672 119.070 0.211 0.000 2.431 535 H HA 0.127 4.693 4.556 0.015 0.000 0.295 535 H C -0.083 175.332 175.328 0.145 0.000 1.038 535 H CA 0.920 57.088 56.048 0.201 0.000 1.360 535 H CB 0.631 30.541 29.762 0.247 0.000 1.433 535 H HN -0.240 nan 8.280 nan 0.000 0.536 536 K N 0.800 121.198 120.400 -0.003 0.000 2.842 536 K HA 0.201 4.531 4.320 0.015 0.000 0.176 536 K C -2.388 174.218 176.600 0.010 0.000 1.080 536 K CA -1.551 54.695 56.287 -0.069 0.000 0.954 536 K CB 1.566 34.035 32.500 -0.051 0.000 1.203 536 K HN 0.246 nan 8.250 nan 0.000 0.611 537 P HA -0.090 nan 4.420 nan 0.000 0.222 537 P C 0.624 177.942 177.300 0.030 0.000 1.147 537 P CA 0.871 64.009 63.100 0.063 0.000 0.790 537 P CB 0.392 32.183 31.700 0.152 0.000 0.780 538 K N -0.763 119.646 120.400 0.014 0.000 2.437 538 K HA 0.292 4.621 4.320 0.015 0.000 0.198 538 K C 0.790 177.385 176.600 -0.008 0.000 1.024 538 K CA -0.113 56.175 56.287 0.003 0.000 1.148 538 K CB 0.082 32.580 32.500 -0.003 0.000 0.860 538 K HN 0.075 nan 8.250 nan 0.000 0.515 539 A N 1.459 124.273 122.820 -0.010 0.000 2.371 539 A HA 0.261 4.590 4.320 0.015 0.000 0.257 539 A C 0.320 177.894 177.584 -0.017 0.000 1.089 539 A CA -0.072 51.956 52.037 -0.015 0.000 0.794 539 A CB 0.258 19.248 19.000 -0.016 0.000 1.029 539 A HN 0.134 nan 8.150 nan 0.000 0.488 540 T N 1.400 115.944 114.554 -0.018 0.000 2.849 540 T HA 0.173 4.532 4.350 0.015 0.000 0.284 540 T C 1.399 176.085 174.700 -0.023 0.000 1.004 540 T CA -0.450 61.639 62.100 -0.019 0.000 1.021 540 T CB 0.849 69.707 68.868 -0.016 0.000 1.013 540 T HN 0.656 nan 8.240 nan 0.000 0.527 541 K N 0.472 120.857 120.400 -0.026 0.000 2.209 541 K HA -0.136 4.193 4.320 0.015 0.000 0.204 541 K C 2.168 178.753 176.600 -0.025 0.000 1.048 541 K CA 1.262 57.531 56.287 -0.031 0.000 0.940 541 K CB 0.052 32.533 32.500 -0.031 0.000 0.729 541 K HN 0.658 nan 8.250 nan 0.000 0.451 542 E N 0.628 120.817 120.200 -0.019 0.000 2.086 542 E HA -0.144 4.215 4.350 0.015 0.000 0.190 542 E C 1.798 178.389 176.600 -0.015 0.000 0.975 542 E CA 0.623 57.014 56.400 -0.015 0.000 0.813 542 E CB 0.247 29.940 29.700 -0.012 0.000 0.768 542 E HN 0.287 nan 8.360 nan 0.000 0.457 543 Q N 0.070 119.859 119.800 -0.017 0.000 2.124 543 Q HA -0.164 4.185 4.340 0.015 0.000 0.202 543 Q C 2.187 178.174 176.000 -0.021 0.000 0.977 543 Q CA 0.860 56.652 55.803 -0.019 0.000 0.850 543 Q CB 0.014 28.740 28.738 -0.020 0.000 0.901 543 Q HN 0.229 nan 8.270 nan 0.000 0.429 544 L N 1.175 122.384 121.223 -0.024 0.000 2.056 544 L HA -0.179 4.170 4.340 0.015 0.000 0.207 544 L C 2.669 179.525 176.870 -0.024 0.000 1.078 544 L CA 2.359 57.182 54.840 -0.029 0.000 0.749 544 L CB -0.980 41.059 42.059 -0.034 0.000 0.901 544 L HN 0.167 nan 8.230 nan 0.000 0.433 545 K N -0.566 119.822 120.400 -0.019 0.000 2.063 545 K HA -0.077 4.253 4.320 0.015 0.000 0.208 545 K C 2.194 178.795 176.600 0.001 0.000 1.048 545 K CA 1.647 57.928 56.287 -0.009 0.000 0.928 545 K CB -1.486 31.008 32.500 -0.009 0.000 0.713 545 K HN 0.488 nan 8.250 nan 0.000 0.442 546 A N 0.540 123.358 122.820 -0.003 0.000 1.877 546 A HA 0.013 4.342 4.320 0.015 0.000 0.216 546 A C 2.593 180.180 177.584 0.006 0.000 1.186 546 A CA 1.797 53.835 52.037 0.001 0.000 0.620 546 A CB -0.527 18.469 19.000 -0.006 0.000 0.822 546 A HN 0.324 nan 8.150 nan 0.000 0.443 547 V N 0.062 119.972 119.914 -0.006 0.000 2.407 547 V HA -0.306 3.823 4.120 0.015 0.000 0.248 547 V C 2.621 178.730 176.094 0.026 0.000 1.055 547 V CA 2.201 64.496 62.300 -0.008 0.000 1.049 547 V CB -0.717 31.082 31.823 -0.040 0.000 0.662 547 V HN 0.568 nan 8.190 nan 0.000 0.455 548 M N -0.797 118.816 119.600 0.021 0.000 2.229 548 M HA -0.146 4.343 4.480 0.015 0.000 0.264 548 M C 1.927 178.305 176.300 0.130 0.000 1.063 548 M CA 1.483 56.820 55.300 0.061 0.000 1.114 548 M CB -0.477 32.137 32.600 0.023 0.000 1.387 548 M HN 0.302 nan 8.290 nan 0.000 0.420 549 D N 0.651 121.099 120.400 0.080 0.000 2.123 549 D HA -0.128 4.521 4.640 0.015 0.000 0.200 549 D C 1.462 177.809 176.300 0.080 0.000 0.976 549 D CA 1.156 55.200 54.000 0.074 0.000 0.831 549 D CB -0.077 40.748 40.800 0.041 0.000 0.974 549 D HN 0.211 nan 8.370 nan 0.000 0.469 550 D N -0.401 120.040 120.400 0.069 0.000 2.144 550 D HA -0.150 4.499 4.640 0.015 0.000 0.199 550 D C 1.767 178.122 176.300 0.091 0.000 0.984 550 D CA 0.415 54.447 54.000 0.053 0.000 0.834 550 D CB -0.373 40.438 40.800 0.018 0.000 0.955 550 D HN 0.234 nan 8.370 nan 0.000 0.465 551 F N 1.244 121.175 119.950 -0.032 0.000 2.206 551 F HA -0.031 4.505 4.527 0.016 0.000 0.298 551 F C 2.117 177.957 175.800 0.066 0.000 1.090 551 F CA 1.184 59.173 58.000 -0.017 0.000 1.323 551 F CB -0.202 38.749 39.000 -0.082 0.000 1.028 551 F HN -0.073 nan 8.300 nan 0.000 0.492 552 A N 0.917 123.826 122.820 0.148 0.000 1.849 552 A HA -0.203 4.126 4.320 0.015 0.000 0.217 552 A C 2.457 180.002 177.584 -0.065 0.000 1.202 552 A CA 2.421 54.488 52.037 0.050 0.000 0.629 552 A CB -1.735 17.323 19.000 0.098 0.000 0.834 552 A HN 0.513 nan 8.150 nan 0.000 0.447 553 A N -1.454 121.351 122.820 -0.024 0.000 1.940 553 A HA -0.079 4.250 4.320 0.015 0.000 0.219 553 A C 2.031 179.554 177.584 -0.102 0.000 1.176 553 A CA 1.838 53.846 52.037 -0.048 0.000 0.631 553 A CB -0.789 18.203 19.000 -0.013 0.000 0.814 553 A HN 0.824 nan 8.150 nan 0.000 0.446 554 F N 1.015 120.798 119.950 -0.279 0.000 2.043 554 F HA -0.217 4.319 4.527 0.015 0.000 0.297 554 F C 2.201 177.701 175.800 -0.500 0.000 1.121 554 F CA 2.256 60.019 58.000 -0.395 0.000 1.199 554 F CB -0.717 37.986 39.000 -0.496 0.000 0.968 554 F HN 0.022 nan 8.300 nan 0.000 0.478 555 V N 1.063 120.510 119.914 -0.779 0.000 2.490 555 V HA -0.276 3.853 4.120 0.015 0.000 0.250 555 V C 2.502 178.355 176.094 -0.402 0.000 1.061 555 V CA 2.216 64.084 62.300 -0.719 0.000 1.064 555 V CB -0.797 30.750 31.823 -0.460 0.000 0.670 555 V HN 0.542 nan 8.190 nan 0.000 0.461 556 E N 0.771 120.800 120.200 -0.284 0.000 2.016 556 E HA -0.205 4.154 4.350 0.015 0.000 0.190 556 E C 2.241 178.742 176.600 -0.165 0.000 0.985 556 E CA 1.480 57.781 56.400 -0.165 0.000 0.802 556 E CB -0.088 29.549 29.700 -0.105 0.000 0.762 556 E HN 0.369 nan 8.360 nan 0.000 0.448 557 K N -0.459 119.830 120.400 -0.184 0.000 2.574 557 K HA 0.005 4.334 4.320 0.015 0.000 0.193 557 K C 1.368 177.858 176.600 -0.183 0.000 1.035 557 K CA 0.742 56.942 56.287 -0.145 0.000 0.982 557 K CB -0.901 31.536 32.500 -0.106 0.000 0.795 557 K HN 0.404 nan 8.250 nan 0.000 0.491 558 c N -2.722 115.709 118.600 -0.282 0.000 3.480 558 c HA 0.286 4.865 4.570 0.015 0.000 0.480 558 c C 2.353 176.452 174.090 0.016 0.000 1.410 558 c CA -0.218 55.961 56.329 -0.249 0.000 2.172 558 c CB -0.220 41.786 42.510 -0.841 0.000 3.162 558 c HN 0.712 nan 8.230 nan 0.000 0.635 559 c N 0.875 119.469 118.600 -0.011 0.000 2.514 559 c HA 0.148 4.727 4.570 0.015 0.000 0.271 559 c C 2.285 176.378 174.090 0.004 0.000 1.399 559 c CA 1.487 57.847 56.329 0.051 0.000 1.765 559 c CB -1.069 41.457 42.510 0.025 0.000 1.893 559 c HN 0.678 nan 8.230 nan 0.000 0.531 560 K N -0.309 120.078 120.400 -0.023 0.000 2.593 560 K HA 0.726 5.055 4.320 0.015 0.000 0.208 560 K C 0.106 176.695 176.600 -0.018 0.000 1.051 560 K CA 0.640 56.914 56.287 -0.021 0.000 1.111 560 K CB -0.046 32.436 32.500 -0.030 0.000 0.849 560 K HN 0.458 nan 8.250 nan 0.000 0.479 561 A N 0.710 123.523 122.820 -0.010 0.000 2.337 561 A HA 0.548 4.877 4.320 0.015 0.000 0.329 561 A C -0.791 176.797 177.584 0.006 0.000 1.146 561 A CA -0.479 51.554 52.037 -0.006 0.000 0.800 561 A CB 0.709 19.703 19.000 -0.010 0.000 1.220 561 A HN 0.288 nan 8.150 nan 0.000 0.472 562 D N 2.025 122.427 120.400 0.003 0.000 2.389 562 D HA 0.264 4.913 4.640 0.015 0.000 0.263 562 D C -0.456 175.850 176.300 0.011 0.000 1.255 562 D CA 1.619 55.622 54.000 0.004 0.000 0.914 562 D CB 0.096 40.897 40.800 0.003 0.000 1.116 562 D HN 0.650 nan 8.370 nan 0.000 0.502 563 D N 2.026 122.432 120.400 0.010 0.000 4.531 563 D HA -0.160 4.489 4.640 0.015 0.000 0.229 563 D C 0.320 176.640 176.300 0.033 0.000 1.248 563 D CA 1.131 55.139 54.000 0.013 0.000 1.039 563 D CB -0.647 40.162 40.800 0.015 0.000 0.609 563 D HN 0.474 nan 8.370 nan 0.000 0.283 564 K N 4.157 124.572 120.400 0.025 0.000 2.019 564 K HA 0.051 4.380 4.320 0.015 0.000 0.209 564 K C 1.892 178.548 176.600 0.093 0.000 1.032 564 K CA 1.655 57.981 56.287 0.064 0.000 0.947 564 K CB -1.104 31.383 32.500 -0.022 0.000 0.757 564 K HN 0.766 nan 8.250 nan 0.000 0.444 565 E N 0.543 120.727 120.200 -0.026 0.000 2.474 565 E HA -0.238 4.121 4.350 0.015 0.000 0.207 565 E C 1.595 178.233 176.600 0.064 0.000 1.087 565 E CA 1.706 58.083 56.400 -0.039 0.000 0.894 565 E CB -0.616 29.022 29.700 -0.104 0.000 0.827 565 E HN 0.546 nan 8.360 nan 0.000 0.575 566 T N -1.043 113.574 114.554 0.105 0.000 3.111 566 T HA -0.066 4.293 4.350 0.015 0.000 0.236 566 T C 1.951 176.749 174.700 0.164 0.000 0.984 566 T CA 0.757 62.923 62.100 0.110 0.000 1.195 566 T CB -0.412 68.496 68.868 0.067 0.000 0.929 566 T HN 0.482 nan 8.240 nan 0.000 0.431 567 c N 0.986 119.680 118.600 0.156 0.000 2.396 567 c HA -0.089 4.490 4.570 0.015 0.000 0.277 567 c C 2.283 176.482 174.090 0.183 0.000 1.231 567 c CA 1.104 57.509 56.329 0.127 0.000 1.775 567 c CB -2.160 40.386 42.510 0.060 0.000 2.036 567 c HN 0.646 nan 8.230 nan 0.000 0.484 568 F N 1.264 121.266 119.950 0.086 0.000 2.234 568 F HA 0.053 4.589 4.527 0.015 0.000 0.299 568 F C 2.474 178.477 175.800 0.337 0.000 1.087 568 F CA 1.636 59.768 58.000 0.220 0.000 1.340 568 F CB -0.386 38.721 39.000 0.178 0.000 1.031 568 F HN 0.327 nan 8.300 nan 0.000 0.500 569 A N -0.616 122.433 122.820 0.383 0.000 2.044 569 A HA 0.145 4.474 4.320 0.015 0.000 0.213 569 A C 1.994 179.700 177.584 0.204 0.000 1.169 569 A CA 1.127 53.334 52.037 0.283 0.000 0.724 569 A CB -0.906 18.213 19.000 0.199 0.000 0.840 569 A HN 0.311 nan 8.150 nan 0.000 0.463 570 E N 0.403 120.710 120.200 0.179 0.000 2.011 570 E HA -0.120 4.239 4.350 0.015 0.000 0.191 570 E C 1.773 178.448 176.600 0.125 0.000 0.980 570 E CA 1.145 57.620 56.400 0.125 0.000 0.814 570 E CB -0.725 29.034 29.700 0.098 0.000 0.775 570 E HN 0.484 nan 8.360 nan 0.000 0.454 571 E N 0.445 120.742 120.200 0.162 0.000 2.153 571 E HA -0.084 4.275 4.350 0.015 0.000 0.194 571 E C 2.320 178.983 176.600 0.104 0.000 0.988 571 E CA 1.036 57.539 56.400 0.171 0.000 0.811 571 E CB -0.652 29.204 29.700 0.259 0.000 0.746 571 E HN 0.537 nan 8.360 nan 0.000 0.466 572 G N 1.394 110.304 108.800 0.185 0.000 2.421 572 G HA2 -0.297 3.672 3.960 0.015 0.000 0.216 572 G HA3 -0.297 3.672 3.960 0.015 0.000 0.216 572 G C 1.923 176.802 174.900 -0.035 0.000 1.171 572 G CA 0.948 46.003 45.100 -0.075 0.000 0.775 572 G HN 0.187 nan 8.290 nan 0.000 0.543 573 K N 0.414 120.854 120.400 0.067 0.000 2.063 573 K HA -0.028 4.301 4.320 0.015 0.000 0.208 573 K C 2.584 179.188 176.600 0.007 0.000 1.048 573 K CA 1.557 57.880 56.287 0.059 0.000 0.928 573 K CB -0.393 32.150 32.500 0.073 0.000 0.713 573 K HN 0.458 nan 8.250 nan 0.000 0.442 574 K N -0.006 120.388 120.400 -0.010 0.000 2.002 574 K HA -0.070 4.259 4.320 0.015 0.000 0.209 574 K C 2.259 178.817 176.600 -0.070 0.000 1.048 574 K CA 1.546 57.816 56.287 -0.029 0.000 0.930 574 K CB -0.520 31.973 32.500 -0.013 0.000 0.714 574 K HN 0.104 nan 8.250 nan 0.000 0.438 575 L N 1.432 122.569 121.223 -0.143 0.000 1.990 575 L HA -0.228 4.121 4.340 0.015 0.000 0.213 575 L C 2.132 178.926 176.870 -0.127 0.000 1.072 575 L CA 1.653 56.377 54.840 -0.193 0.000 0.755 575 L CB -0.506 41.286 42.059 -0.445 0.000 0.889 575 L HN -0.076 nan 8.230 nan 0.000 0.432 576 V N 0.028 119.885 119.914 -0.095 0.000 2.343 576 V HA -0.284 3.845 4.120 0.015 0.000 0.247 576 V C 2.778 178.838 176.094 -0.057 0.000 1.051 576 V CA 1.670 63.951 62.300 -0.032 0.000 1.036 576 V CB -1.476 30.400 31.823 0.088 0.000 0.654 576 V HN 0.645 nan 8.190 nan 0.000 0.451 577 A N -0.052 122.734 122.820 -0.056 0.000 1.898 577 A HA -0.035 4.294 4.320 0.015 0.000 0.216 577 A C 2.414 179.957 177.584 -0.068 0.000 1.181 577 A CA 1.936 53.930 52.037 -0.072 0.000 0.620 577 A CB -0.709 18.262 19.000 -0.050 0.000 0.819 577 A HN 0.548 nan 8.150 nan 0.000 0.442 578 A N -0.717 122.068 122.820 -0.058 0.000 1.898 578 A HA -0.031 4.298 4.320 0.015 0.000 0.216 578 A C 2.445 179.996 177.584 -0.054 0.000 1.181 578 A CA 1.958 53.965 52.037 -0.051 0.000 0.620 578 A CB -0.857 18.116 19.000 -0.046 0.000 0.819 578 A HN 0.425 nan 8.150 nan 0.000 0.442 579 S N -0.374 115.287 115.700 -0.065 0.000 2.368 579 S HA -0.217 4.262 4.470 0.015 0.000 0.225 579 S C 2.108 176.671 174.600 -0.062 0.000 1.030 579 S CA 1.620 59.781 58.200 -0.065 0.000 0.999 579 S CB -0.348 62.801 63.200 -0.085 0.000 0.844 579 S HN 0.681 nan 8.310 nan 0.000 0.459 580 Q N 0.636 120.392 119.800 -0.073 0.000 2.112 580 Q HA -0.137 4.212 4.340 0.015 0.000 0.206 580 Q C 2.426 178.394 176.000 -0.054 0.000 0.987 580 Q CA 1.594 57.356 55.803 -0.070 0.000 0.858 580 Q CB -0.355 28.304 28.738 -0.132 0.000 0.905 580 Q HN 0.615 nan 8.270 nan 0.000 0.420 581 A N 0.729 123.516 122.820 -0.055 0.000 1.873 581 A HA -0.081 4.248 4.320 0.015 0.000 0.215 581 A C 2.278 179.841 177.584 -0.035 0.000 1.186 581 A CA 1.426 53.437 52.037 -0.043 0.000 0.616 581 A CB -0.877 18.098 19.000 -0.041 0.000 0.823 581 A HN 0.407 nan 8.150 nan 0.000 0.442 582 A N 0.101 122.900 122.820 -0.035 0.000 1.865 582 A HA -0.090 4.239 4.320 0.015 0.000 0.217 582 A C 1.830 179.397 177.584 -0.028 0.000 1.191 582 A CA 1.544 53.563 52.037 -0.029 0.000 0.623 582 A CB -0.784 18.198 19.000 -0.030 0.000 0.826 582 A HN 0.489 nan 8.150 nan 0.000 0.444 583 L N 0.487 121.692 121.223 -0.030 0.000 2.737 583 L HA 0.156 4.505 4.340 0.015 0.000 0.246 583 L C 1.509 178.363 176.870 -0.028 0.000 1.153 583 L CA -0.134 54.689 54.840 -0.027 0.000 0.920 583 L CB -1.787 40.258 42.059 -0.023 0.000 1.090 583 L HN 0.588 nan 8.230 nan 0.000 0.430 584 G N 0.000 108.784 108.800 -0.027 0.000 5.446 584 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 584 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 584 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 584 G HN 0.000 nan 8.290 nan 0.000 0.925