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 2a39_1_A DATA FIRST_RESID 2 DATA SEQUENCE KPGETKEVHP QLTTFRcTKR GGcKPATNFI VLDSLSHPIH RAEGLGPGGc DATA SEQUENCE GDWGNPPPKD VcPDVEScAK NcIMEGIPDY SQYGVTTNGT SLRLQHILPD DATA SEQUENCE GRVPSPRVYL LDKTKRRYEM LHLTGFEFTF DVDATKLPcG MNSALYLSEM DATA SEQUENCE HPTGAKSKYN PGGAYYGTGY cDAQcFVTPF INGLGNIEGK GSccNEMDIW DATA SEQUENCE EANSRASHVA PHTcNKKGLY LcEGEEcAFE GVcDKNGcGW NNYRVNVTDY DATA SEQUENCE YGRGEEFKVN TLKPFTVVTQ FLANRRGKLE KIHRFYVQDG KVIESFYTNK DATA SEQUENCE EGVPYTNMID DEFcEATGSR KYMELGATQG MGEALTRGMV LAMSIWWDQG DATA SEQUENCE GNMEWLDHGE AGPcAKGEGA PSNIVQVEPF PEVTYTNLRW GEIGSTY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.434 176.600 -0.277 0.000 0.988 2 K CA 0.000 56.176 56.287 -0.185 0.000 0.838 2 K CB 0.000 32.435 32.500 -0.109 0.000 1.064 3 P HA 0.018 nan 4.420 nan 0.000 0.262 3 P C -0.086 177.093 177.300 -0.201 0.000 1.182 3 P CA 0.175 63.004 63.100 -0.451 0.000 0.761 3 P CB 0.920 32.342 31.700 -0.464 0.000 0.795 4 G N 2.669 111.392 108.800 -0.129 0.000 2.504 4 G HA2 0.106 4.066 3.960 0.000 0.000 0.257 4 G HA3 0.106 4.066 3.960 0.000 0.000 0.257 4 G C 0.429 175.354 174.900 0.041 0.000 1.451 4 G CA -0.249 44.845 45.100 -0.010 0.000 1.059 4 G HN 0.410 nan 8.290 nan 0.000 0.550 5 E N -0.815 119.428 120.200 0.072 0.000 2.276 5 E HA 0.129 4.479 4.350 0.000 0.000 0.193 5 E C 1.093 177.747 176.600 0.090 0.000 0.983 5 E CA 0.233 56.675 56.400 0.071 0.000 0.861 5 E CB -0.535 29.199 29.700 0.057 0.000 0.817 5 E HN 0.260 nan 8.360 nan 0.000 0.485 6 T N 2.921 117.539 114.554 0.106 0.000 2.902 6 T HA 0.081 4.432 4.350 0.000 0.000 0.301 6 T C 0.233 175.014 174.700 0.135 0.000 1.012 6 T CA -0.186 61.979 62.100 0.108 0.000 1.151 6 T CB 0.307 69.243 68.868 0.115 0.000 0.946 6 T HN 0.213 nan 8.240 nan 0.000 0.542 7 K N 1.856 122.319 120.400 0.105 0.000 2.270 7 K HA 0.378 4.698 4.320 0.000 0.000 0.276 7 K C -0.157 176.493 176.600 0.082 0.000 1.023 7 K CA -0.767 55.584 56.287 0.106 0.000 0.955 7 K CB 0.837 33.379 32.500 0.070 0.000 0.975 7 K HN 0.415 nan 8.250 nan 0.000 0.471 8 E N 2.575 122.803 120.200 0.046 0.000 2.194 8 E HA 0.147 4.497 4.350 0.000 0.000 0.284 8 E C -1.429 175.013 176.600 -0.263 0.000 1.035 8 E CA -0.665 55.653 56.400 -0.138 0.000 0.836 8 E CB 1.170 30.621 29.700 -0.416 0.000 1.070 8 E HN 0.455 nan 8.360 nan 0.000 0.401 9 V N 6.241 126.036 119.914 -0.199 0.000 2.304 9 V HA 0.214 4.334 4.120 0.000 0.000 0.278 9 V C -0.783 175.094 176.094 -0.362 0.000 1.018 9 V CA -0.753 61.427 62.300 -0.201 0.000 0.814 9 V CB 0.447 32.237 31.823 -0.054 0.000 1.021 9 V HN 0.735 nan 8.190 nan 0.000 0.440 10 H N 5.104 123.958 119.070 -0.360 0.000 2.646 10 H HA 0.332 4.889 4.556 0.000 0.000 0.325 10 H C -2.299 172.869 175.328 -0.266 0.000 1.075 10 H CA -1.646 54.101 56.048 -0.502 0.000 1.421 10 H CB 0.436 29.966 29.762 -0.386 0.000 1.461 10 H HN 0.428 nan 8.280 nan 0.000 0.525 11 P HA -0.063 nan 4.420 nan 0.000 0.265 11 P C -0.395 176.930 177.300 0.042 0.000 1.193 11 P CA -0.011 63.032 63.100 -0.095 0.000 0.765 11 P CB 0.551 32.169 31.700 -0.138 0.000 0.823 12 Q N 2.100 121.899 119.800 -0.001 0.000 2.259 12 Q HA 0.515 4.855 4.340 0.000 0.000 0.249 12 Q C -1.331 174.517 176.000 -0.254 0.000 0.914 12 Q CA -0.632 55.004 55.803 -0.278 0.000 0.904 12 Q CB 0.569 29.157 28.738 -0.251 0.000 1.213 12 Q HN 0.304 nan 8.270 nan 0.000 0.428 13 L N 2.715 123.732 121.223 -0.342 0.000 2.438 13 L HA 0.442 4.782 4.340 0.000 0.000 0.270 13 L C -1.137 175.581 176.870 -0.254 0.000 0.972 13 L CA -0.038 54.680 54.840 -0.204 0.000 0.831 13 L CB 2.442 44.439 42.059 -0.104 0.000 1.273 13 L HN 0.589 nan 8.230 nan 0.000 0.405 14 T N 3.365 117.779 114.554 -0.234 0.000 2.780 14 T HA 0.605 4.955 4.350 0.000 0.000 0.294 14 T C 0.150 174.609 174.700 -0.400 0.000 0.949 14 T CA 0.049 61.949 62.100 -0.334 0.000 1.074 14 T CB 0.634 69.302 68.868 -0.333 0.000 0.910 14 T HN 0.819 nan 8.240 nan 0.000 0.501 15 T N 0.266 114.525 114.554 -0.492 0.000 2.773 15 T HA 0.836 5.186 4.350 0.000 0.000 0.278 15 T C -1.011 173.189 174.700 -0.835 0.000 1.011 15 T CA -0.846 60.973 62.100 -0.468 0.000 1.014 15 T CB 1.062 69.823 68.868 -0.178 0.000 1.293 15 T HN 0.312 nan 8.240 nan 0.000 0.554 16 F N -0.315 119.409 119.950 -0.377 0.000 2.588 16 F HA 0.712 5.239 4.527 0.000 0.000 0.314 16 F C 0.168 175.582 175.800 -0.644 0.000 1.069 16 F CA -1.251 56.513 58.000 -0.394 0.000 0.931 16 F CB 2.096 40.944 39.000 -0.254 0.000 1.260 16 F HN 0.262 nan 8.300 nan 0.000 0.465 17 R N 1.427 121.745 120.500 -0.304 0.000 2.393 17 R HA 0.609 4.950 4.340 0.000 0.000 0.315 17 R C -1.587 174.616 176.300 -0.161 0.000 0.952 17 R CA -0.522 55.347 56.100 -0.385 0.000 0.842 17 R CB 1.264 31.359 30.300 -0.342 0.000 1.163 17 R HN 0.645 nan 8.270 nan 0.000 0.450 18 c N 1.552 120.079 118.600 -0.122 0.000 2.456 18 c HA 0.781 5.351 4.570 0.000 0.000 0.325 18 c C 0.507 174.596 174.090 -0.000 0.000 1.217 18 c CA -0.545 55.753 56.329 -0.050 0.000 1.687 18 c CB 1.758 44.240 42.510 -0.046 0.000 2.270 18 c HN 0.900 nan 8.230 nan 0.000 0.499 19 T N -0.866 113.687 114.554 -0.002 0.000 2.903 19 T HA 0.413 4.764 4.350 0.000 0.000 0.299 19 T C 0.486 175.188 174.700 0.003 0.000 1.093 19 T CA -0.745 61.371 62.100 0.027 0.000 1.002 19 T CB 1.458 70.345 68.868 0.030 0.000 1.127 19 T HN 0.608 nan 8.240 nan 0.000 0.488 20 K N -0.009 120.396 120.400 0.010 0.000 2.097 20 K HA -0.064 4.256 4.320 0.000 0.000 0.206 20 K C 2.266 178.856 176.600 -0.018 0.000 1.049 20 K CA 1.015 57.293 56.287 -0.015 0.000 0.933 20 K CB -0.008 32.487 32.500 -0.008 0.000 0.717 20 K HN 0.434 nan 8.250 nan 0.000 0.442 21 R N -0.551 119.946 120.500 -0.006 0.000 2.062 21 R HA -0.013 4.327 4.340 0.000 0.000 0.226 21 R C 2.281 178.573 176.300 -0.013 0.000 1.125 21 R CA 1.303 57.398 56.100 -0.008 0.000 0.966 21 R CB -0.753 29.546 30.300 -0.000 0.000 0.861 21 R HN 0.256 nan 8.270 nan 0.000 0.433 22 G N 0.072 108.866 108.800 -0.011 0.000 2.880 22 G HA2 0.247 4.207 3.960 0.000 0.000 0.209 22 G HA3 0.247 4.207 3.960 0.000 0.000 0.209 22 G C 0.674 175.560 174.900 -0.025 0.000 1.157 22 G CA 0.507 45.598 45.100 -0.015 0.000 0.779 22 G HN 0.597 nan 8.290 nan 0.000 0.539 23 G N -1.062 107.718 108.800 -0.035 0.000 2.598 23 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 23 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 23 G C -0.085 174.783 174.900 -0.054 0.000 1.302 23 G CA -0.068 44.999 45.100 -0.054 0.000 0.903 23 G HN 0.729 nan 8.290 nan 0.000 0.575 24 c N 1.179 119.733 118.600 -0.077 0.000 2.255 24 c HA 0.643 5.213 4.570 0.000 0.000 0.326 24 c C 0.636 174.760 174.090 0.057 0.000 1.258 24 c CA -0.528 55.764 56.329 -0.061 0.000 1.676 24 c CB -0.048 42.323 42.510 -0.232 0.000 2.314 24 c HN 0.582 nan 8.230 nan 0.000 0.509 25 K N 4.962 125.412 120.400 0.084 0.000 2.182 25 K HA 0.446 4.766 4.320 0.000 0.000 0.262 25 K C -2.499 174.147 176.600 0.077 0.000 0.957 25 K CA -1.291 55.047 56.287 0.086 0.000 0.842 25 K CB 1.324 33.821 32.500 -0.005 0.000 1.099 25 K HN 0.424 nan 8.250 nan 0.000 0.438 26 P HA 0.092 nan 4.420 nan 0.000 0.271 26 P C -1.255 175.861 177.300 -0.305 0.000 1.216 26 P CA -0.248 62.641 63.100 -0.352 0.000 0.776 26 P CB 1.219 32.752 31.700 -0.278 0.000 0.881 27 A N 2.186 124.761 122.820 -0.407 0.000 2.515 27 A HA 0.670 4.990 4.320 0.000 0.000 0.296 27 A C -0.523 176.895 177.584 -0.277 0.000 1.094 27 A CA -0.517 51.355 52.037 -0.276 0.000 0.718 27 A CB 1.052 19.900 19.000 -0.254 0.000 1.307 27 A HN 0.406 nan 8.150 nan 0.000 0.408 28 T N 1.958 116.388 114.554 -0.207 0.000 2.799 28 T HA 0.526 4.876 4.350 0.000 0.000 0.286 28 T C -0.213 174.337 174.700 -0.250 0.000 0.973 28 T CA 0.088 62.033 62.100 -0.257 0.000 1.035 28 T CB 0.175 68.923 68.868 -0.200 0.000 0.932 28 T HN 0.680 nan 8.240 nan 0.000 0.469 29 N N 1.009 119.483 118.700 -0.377 0.000 2.571 29 N HA 0.743 5.483 4.740 0.000 0.000 0.273 29 N C -1.512 173.665 175.510 -0.556 0.000 1.340 29 N CA -0.684 52.216 53.050 -0.250 0.000 0.789 29 N CB 1.669 40.120 38.487 -0.059 0.000 1.514 29 N HN 0.395 nan 8.380 nan 0.000 0.499 30 F N 0.310 120.218 119.950 -0.071 0.000 2.611 30 F HA 0.589 5.116 4.527 0.000 0.000 0.324 30 F C -0.471 175.273 175.800 -0.093 0.000 1.061 30 F CA -0.847 57.079 58.000 -0.123 0.000 0.954 30 F CB 1.239 40.090 39.000 -0.249 0.000 1.301 30 F HN 0.036 nan 8.300 nan 0.000 0.482 31 I N 2.286 122.913 120.570 0.095 0.000 2.441 31 I HA 0.489 4.659 4.170 0.000 0.000 0.295 31 I C -0.875 175.314 176.117 0.119 0.000 0.994 31 I CA -0.800 60.544 61.300 0.074 0.000 1.144 31 I CB 1.502 39.520 38.000 0.031 0.000 1.314 31 I HN 0.261 nan 8.210 nan 0.000 0.445 32 V N 7.383 127.426 119.914 0.216 0.000 2.709 32 V HA 0.489 4.609 4.120 0.000 0.000 0.308 32 V C -0.422 175.827 176.094 0.259 0.000 1.062 32 V CA -0.618 61.904 62.300 0.370 0.000 0.901 32 V CB 2.467 34.509 31.823 0.364 0.000 1.003 32 V HN 0.571 nan 8.190 nan 0.000 0.425 33 L N 4.021 125.420 121.223 0.294 0.000 2.417 33 L HA 0.325 4.665 4.340 0.000 0.000 0.268 33 L C 0.451 177.376 176.870 0.092 0.000 1.158 33 L CA -0.047 54.780 54.840 -0.022 0.000 0.819 33 L CB 0.723 42.536 42.059 -0.411 0.000 1.112 33 L HN 0.779 nan 8.230 nan 0.000 0.458 34 D N 0.394 120.750 120.400 -0.073 0.000 2.506 34 D HA -0.082 4.558 4.640 0.000 0.000 0.234 34 D C 1.220 177.702 176.300 0.303 0.000 1.143 34 D CA 0.667 54.758 54.000 0.152 0.000 0.871 34 D CB 1.001 41.826 40.800 0.041 0.000 1.190 34 D HN 0.560 nan 8.370 nan 0.000 0.459 35 S N 3.081 118.963 115.700 0.302 0.000 2.383 35 S HA -0.212 4.258 4.470 0.000 0.000 0.229 35 S C 1.932 176.633 174.600 0.168 0.000 1.030 35 S CA 0.791 59.083 58.200 0.153 0.000 1.002 35 S CB -0.448 62.791 63.200 0.065 0.000 0.829 35 S HN 0.611 nan 8.310 nan 0.000 0.467 36 L N 1.162 122.486 121.223 0.168 0.000 2.552 36 L HA 0.160 4.500 4.340 0.000 0.000 0.227 36 L C 1.951 178.898 176.870 0.128 0.000 1.146 36 L CA 0.412 55.339 54.840 0.145 0.000 0.858 36 L CB -0.398 41.777 42.059 0.193 0.000 0.969 36 L HN 0.323 nan 8.230 nan 0.000 0.451 37 S N -2.500 113.265 115.700 0.108 0.000 2.548 37 S HA 0.048 4.518 4.470 0.000 0.000 0.215 37 S C 0.410 174.961 174.600 -0.083 0.000 0.976 37 S CA -0.131 58.075 58.200 0.009 0.000 0.908 37 S CB -0.145 63.001 63.200 -0.090 0.000 0.781 37 S HN 0.383 nan 8.310 nan 0.000 0.519 38 H N 1.773 120.780 119.070 -0.105 0.000 2.615 38 H HA 0.291 4.847 4.556 0.000 0.000 0.363 38 H C -2.533 172.786 175.328 -0.015 0.000 1.148 38 H CA -1.460 54.519 56.048 -0.114 0.000 1.401 38 H CB -0.174 29.559 29.762 -0.050 0.000 1.461 38 H HN -0.031 nan 8.280 nan 0.000 0.588 39 P HA 0.055 nan 4.420 nan 0.000 0.265 39 P C -0.495 176.880 177.300 0.125 0.000 1.222 39 P CA 0.558 63.746 63.100 0.147 0.000 0.767 39 P CB 0.156 31.958 31.700 0.170 0.000 0.801 40 I N 4.904 125.528 120.570 0.090 0.000 2.389 40 I HA 0.384 4.554 4.170 0.000 0.000 0.288 40 I C 0.454 176.599 176.117 0.047 0.000 0.999 40 I CA -0.664 60.629 61.300 -0.011 0.000 1.129 40 I CB 1.247 39.222 38.000 -0.042 0.000 1.288 40 I HN 0.550 nan 8.210 nan 0.000 0.444 41 H N 4.217 123.299 119.070 0.020 0.000 2.941 41 H HA 0.660 5.216 4.556 0.000 0.000 0.344 41 H C -0.959 174.386 175.328 0.028 0.000 1.235 41 H CA -1.260 54.806 56.048 0.030 0.000 1.149 41 H CB 0.920 30.698 29.762 0.026 0.000 1.885 41 H HN 0.313 nan 8.280 nan 0.000 0.558 42 R N 0.442 121.060 120.500 0.196 0.000 2.490 42 R HA 0.579 4.920 4.340 0.000 0.000 0.278 42 R C -0.054 176.360 176.300 0.190 0.000 1.069 42 R CA -0.263 55.908 56.100 0.119 0.000 1.080 42 R CB 0.927 31.286 30.300 0.099 0.000 1.030 42 R HN 0.776 nan 8.270 nan 0.000 0.491 43 A N 1.978 124.846 122.820 0.080 0.000 2.466 43 A HA 0.017 4.337 4.320 0.000 0.000 0.238 43 A C 0.115 177.762 177.584 0.105 0.000 1.074 43 A CA -0.354 51.736 52.037 0.087 0.000 0.774 43 A CB 0.006 19.026 19.000 0.032 0.000 1.015 43 A HN 0.836 nan 8.150 nan 0.000 0.498 44 E N 0.495 120.754 120.200 0.100 0.000 2.442 44 E HA 0.345 4.695 4.350 0.000 0.000 0.262 44 E C 0.898 177.524 176.600 0.043 0.000 1.004 44 E CA 0.131 56.569 56.400 0.065 0.000 0.928 44 E CB 0.107 29.838 29.700 0.051 0.000 0.937 44 E HN 1.821 nan 8.360 nan 0.000 0.446 45 G N 2.682 111.501 108.800 0.033 0.000 2.217 45 G HA2 -0.260 3.700 3.960 0.000 0.000 0.246 45 G HA3 -0.260 3.700 3.960 0.000 0.000 0.246 45 G C 0.097 175.013 174.900 0.025 0.000 0.990 45 G CA 0.211 45.325 45.100 0.024 0.000 0.627 45 G HN 0.443 nan 8.290 nan 0.000 0.522 46 L N 0.905 122.149 121.223 0.035 0.000 2.352 46 L HA 0.704 5.044 4.340 0.000 0.000 0.269 46 L C 1.464 178.354 176.870 0.034 0.000 1.034 46 L CA -0.730 54.130 54.840 0.033 0.000 0.806 46 L CB 1.238 43.319 42.059 0.038 0.000 1.244 46 L HN 0.196 nan 8.230 nan 0.000 0.447 47 G N 1.040 109.857 108.800 0.028 0.000 2.614 47 G HA2 0.266 4.226 3.960 0.000 0.000 0.239 47 G HA3 0.266 4.226 3.960 0.000 0.000 0.239 47 G C -2.335 172.587 174.900 0.037 0.000 1.240 47 G CA -0.620 44.496 45.100 0.026 0.000 0.842 47 G HN 0.402 nan 8.290 nan 0.000 0.584 48 P HA 0.418 nan 4.420 nan 0.000 0.269 48 P C 0.406 177.735 177.300 0.048 0.000 1.209 48 P CA 0.494 63.618 63.100 0.039 0.000 0.776 48 P CB 1.313 33.026 31.700 0.022 0.000 0.876 49 G N 0.068 108.908 108.800 0.067 0.000 2.343 49 G HA2 0.486 4.447 3.960 0.000 0.000 0.289 49 G HA3 0.486 4.447 3.960 0.000 0.000 0.289 49 G C -1.084 173.870 174.900 0.090 0.000 1.295 49 G CA -0.163 44.976 45.100 0.066 0.000 0.869 49 G HN 0.719 nan 8.290 nan 0.000 0.522 50 G N -2.295 106.554 108.800 0.081 0.000 3.108 50 G HA2 0.516 4.476 3.960 0.000 0.000 0.268 50 G HA3 0.516 4.476 3.960 0.000 0.000 0.268 50 G C -0.399 174.557 174.900 0.094 0.000 1.361 50 G CA 0.232 45.390 45.100 0.097 0.000 1.047 50 G HN 1.314 nan 8.290 nan 0.000 0.540 51 c N 0.300 118.976 118.600 0.125 0.000 2.859 51 c HA 0.747 5.317 4.570 0.000 0.000 0.256 51 c C 0.869 175.048 174.090 0.148 0.000 1.660 51 c CA -0.041 56.381 56.329 0.154 0.000 1.755 51 c CB -1.048 41.623 42.510 0.268 0.000 3.127 51 c HN 1.537 nan 8.230 nan 0.000 0.494 52 G N 1.525 110.387 108.800 0.104 0.000 2.650 52 G HA2 0.034 3.994 3.960 0.000 0.000 0.686 52 G HA3 0.034 3.994 3.960 0.000 0.000 0.686 52 G C -1.617 173.353 174.900 0.116 0.000 1.205 52 G CA -0.793 44.354 45.100 0.079 0.000 0.781 52 G HN 0.210 nan 8.290 nan 0.000 0.648 53 D N -0.656 119.805 120.400 0.102 0.000 2.326 53 D HA 0.458 5.098 4.640 0.000 0.000 0.248 53 D C 0.234 176.631 176.300 0.161 0.000 1.001 53 D CA -0.315 53.774 54.000 0.148 0.000 0.961 53 D CB 1.182 42.067 40.800 0.142 0.000 1.183 53 D HN 0.610 nan 8.370 nan 0.000 0.502 54 W N 0.844 122.161 121.300 0.029 0.000 2.409 54 W HA 0.252 4.912 4.660 0.000 0.000 0.338 54 W C 1.312 177.826 176.519 -0.009 0.000 1.273 54 W CA 1.829 59.178 57.345 0.005 0.000 1.299 54 W CB 0.071 29.510 29.460 -0.035 0.000 1.192 54 W HN 0.661 nan 8.180 nan 0.000 0.565 55 G N 3.047 111.399 108.800 -0.747 0.000 2.195 55 G HA2 -0.262 3.698 3.960 0.000 0.000 0.224 55 G HA3 -0.262 3.698 3.960 0.000 0.000 0.224 55 G C -0.150 174.579 174.900 -0.285 0.000 0.990 55 G CA -0.026 44.681 45.100 -0.654 0.000 0.639 55 G HN 0.584 nan 8.290 nan 0.000 0.514 56 N N 0.613 119.204 118.700 -0.182 0.000 2.405 56 N HA 0.602 5.342 4.740 0.000 0.000 0.285 56 N C -3.150 172.290 175.510 -0.115 0.000 1.262 56 N CA -1.260 51.723 53.050 -0.112 0.000 0.773 56 N CB 2.455 40.910 38.487 -0.052 0.000 1.490 56 N HN 0.009 nan 8.380 nan 0.000 0.486 57 P HA 0.260 nan 4.420 nan 0.000 0.274 57 P C -2.449 174.770 177.300 -0.136 0.000 1.237 57 P CA -0.860 62.160 63.100 -0.133 0.000 0.793 57 P CB -0.389 31.243 31.700 -0.113 0.000 0.977 58 P HA 0.196 nan 4.420 nan 0.000 0.272 58 P C -2.450 174.778 177.300 -0.119 0.000 1.240 58 P CA -1.608 61.370 63.100 -0.203 0.000 0.791 58 P CB -1.193 30.268 31.700 -0.399 0.000 0.978 59 P HA 0.172 nan 4.420 nan 0.000 0.271 59 P C 0.555 177.824 177.300 -0.051 0.000 1.216 59 P CA 0.023 63.098 63.100 -0.043 0.000 0.771 59 P CB 0.619 32.312 31.700 -0.013 0.000 0.864 60 K N 1.392 121.767 120.400 -0.042 0.000 2.283 60 K HA -0.138 4.182 4.320 0.000 0.000 0.202 60 K C 1.446 178.027 176.600 -0.033 0.000 1.048 60 K CA 1.586 57.847 56.287 -0.042 0.000 0.948 60 K CB -0.077 32.403 32.500 -0.035 0.000 0.742 60 K HN 0.573 nan 8.250 nan 0.000 0.458 61 D N -0.021 120.365 120.400 -0.022 0.000 2.120 61 D HA -0.131 4.509 4.640 0.000 0.000 0.202 61 D C 1.695 177.986 176.300 -0.016 0.000 0.972 61 D CA 1.498 55.489 54.000 -0.015 0.000 0.837 61 D CB -0.523 40.273 40.800 -0.006 0.000 0.989 61 D HN 0.158 nan 8.370 nan 0.000 0.469 62 V N -2.183 117.723 119.914 -0.013 0.000 3.590 62 V HA 0.268 4.388 4.120 0.000 0.000 0.265 62 V C 0.955 177.034 176.094 -0.026 0.000 1.239 62 V CA -0.199 62.095 62.300 -0.010 0.000 1.117 62 V CB -0.516 31.312 31.823 0.009 0.000 0.818 62 V HN 0.232 nan 8.190 nan 0.000 0.451 63 c N 2.606 121.178 118.600 -0.047 0.000 3.163 63 c HA 0.482 5.052 4.570 0.000 0.000 0.228 63 c C -0.640 173.398 174.090 -0.087 0.000 1.593 63 c CA -0.509 55.773 56.329 -0.079 0.000 1.489 63 c CB 0.132 42.569 42.510 -0.121 0.000 2.294 63 c HN 0.441 nan 8.230 nan 0.000 0.508 64 P HA -0.062 nan 4.420 nan 0.000 0.221 64 P C -0.048 177.204 177.300 -0.080 0.000 1.150 64 P CA 1.733 64.794 63.100 -0.067 0.000 0.800 64 P CB 0.317 31.986 31.700 -0.052 0.000 0.787 65 D N -3.487 116.855 120.400 -0.096 0.000 2.643 65 D HA 0.135 4.775 4.640 0.000 0.000 0.283 65 D C 0.761 176.969 176.300 -0.153 0.000 1.242 65 D CA -0.991 52.941 54.000 -0.114 0.000 0.863 65 D CB 0.527 41.265 40.800 -0.104 0.000 1.382 65 D HN -0.360 nan 8.370 nan 0.000 0.444 66 V N 0.215 120.021 119.914 -0.180 0.000 2.407 66 V HA -0.211 3.909 4.120 0.000 0.000 0.248 66 V C 1.808 177.670 176.094 -0.387 0.000 1.055 66 V CA 2.251 64.412 62.300 -0.232 0.000 1.049 66 V CB -0.891 30.812 31.823 -0.200 0.000 0.662 66 V HN 0.567 nan 8.190 nan 0.000 0.455 67 E N 0.293 120.205 120.200 -0.481 0.000 2.106 67 E HA -0.131 4.219 4.350 0.000 0.000 0.192 67 E C 2.315 178.745 176.600 -0.283 0.000 0.984 67 E CA 1.488 57.524 56.400 -0.607 0.000 0.806 67 E CB -0.443 28.994 29.700 -0.439 0.000 0.750 67 E HN 0.529 nan 8.360 nan 0.000 0.458 68 S N 0.116 115.711 115.700 -0.174 0.000 2.371 68 S HA -0.150 4.320 4.470 0.000 0.000 0.224 68 S C 2.063 176.623 174.600 -0.067 0.000 1.029 68 S CA 0.745 58.889 58.200 -0.093 0.000 0.978 68 S CB -0.561 62.597 63.200 -0.069 0.000 0.833 68 S HN 0.433 nan 8.310 nan 0.000 0.466 69 c N 2.131 120.683 118.600 -0.079 0.000 2.413 69 c HA 0.001 4.571 4.570 0.000 0.000 0.277 69 c C 2.962 177.084 174.090 0.053 0.000 1.265 69 c CA 0.843 57.165 56.329 -0.012 0.000 1.752 69 c CB -1.433 41.043 42.510 -0.057 0.000 1.998 69 c HN 0.624 nan 8.230 nan 0.000 0.489 70 A N 0.587 123.403 122.820 -0.007 0.000 2.067 70 A HA -0.152 4.168 4.320 0.000 0.000 0.219 70 A C 2.141 179.742 177.584 0.027 0.000 1.158 70 A CA 1.871 53.932 52.037 0.040 0.000 0.661 70 A CB -0.462 18.572 19.000 0.056 0.000 0.801 70 A HN 0.890 nan 8.150 nan 0.000 0.452 71 K N -2.297 118.105 120.400 0.004 0.000 2.370 71 K HA 0.164 4.484 4.320 0.000 0.000 0.194 71 K C 0.675 177.273 176.600 -0.004 0.000 1.070 71 K CA 0.450 56.740 56.287 0.005 0.000 0.998 71 K CB 0.008 32.514 32.500 0.011 0.000 0.911 71 K HN 0.137 nan 8.250 nan 0.000 0.533 72 N N 0.597 119.298 118.700 0.002 0.000 2.424 72 N HA 0.048 4.788 4.740 0.000 0.000 0.178 72 N C -0.426 175.083 175.510 -0.001 0.000 1.060 72 N CA 0.203 53.256 53.050 0.006 0.000 0.901 72 N CB 0.226 38.720 38.487 0.011 0.000 0.979 72 N HN 0.148 nan 8.380 nan 0.000 0.451 73 c N 2.224 120.826 118.600 0.002 0.000 2.298 73 c HA 0.525 5.095 4.570 0.000 0.000 0.323 73 c C -0.204 173.785 174.090 -0.169 0.000 1.284 73 c CA -1.019 55.293 56.329 -0.030 0.000 1.577 73 c CB 0.271 42.877 42.510 0.160 0.000 2.249 73 c HN 0.124 nan 8.230 nan 0.000 0.497 74 I N 4.099 124.473 120.570 -0.327 0.000 2.404 74 I HA 0.438 4.608 4.170 0.000 0.000 0.293 74 I C -0.028 175.822 176.117 -0.444 0.000 0.992 74 I CA -0.756 60.293 61.300 -0.418 0.000 1.149 74 I CB 1.436 39.090 38.000 -0.576 0.000 1.315 74 I HN 0.724 nan 8.210 nan 0.000 0.446 75 M N 5.758 125.156 119.600 -0.337 0.000 2.101 75 M HA 0.370 4.850 4.480 0.000 0.000 0.340 75 M C -0.402 175.815 176.300 -0.138 0.000 1.057 75 M CA -0.325 54.819 55.300 -0.260 0.000 0.984 75 M CB 0.975 33.348 32.600 -0.378 0.000 1.560 75 M HN 0.401 nan 8.290 nan 0.000 0.435 76 E N 3.009 123.232 120.200 0.038 0.000 2.349 76 E HA 0.384 4.734 4.350 0.000 0.000 0.265 76 E C 0.155 176.918 176.600 0.272 0.000 1.064 76 E CA -0.075 56.410 56.400 0.141 0.000 0.886 76 E CB 1.319 31.130 29.700 0.185 0.000 1.036 76 E HN 0.908 nan 8.360 nan 0.000 0.413 77 G N 0.989 109.984 108.800 0.324 0.000 2.569 77 G HA2 0.381 4.341 3.960 0.000 0.000 0.249 77 G HA3 0.381 4.341 3.960 0.000 0.000 0.249 77 G C -0.180 174.840 174.900 0.201 0.000 1.216 77 G CA -0.475 44.851 45.100 0.377 0.000 0.845 77 G HN 0.389 nan 8.290 nan 0.000 0.568 78 I N 2.440 123.071 120.570 0.103 0.000 2.354 78 I HA 0.244 4.414 4.170 0.000 0.000 0.286 78 I C -1.514 174.651 176.117 0.079 0.000 1.007 78 I CA -2.057 59.222 61.300 -0.034 0.000 1.167 78 I CB 3.020 40.743 38.000 -0.462 0.000 1.320 78 I HN 0.347 nan 8.210 nan 0.000 0.458 79 P HA 0.001 nan 4.420 nan 0.000 0.235 79 P C -0.079 177.291 177.300 0.116 0.000 1.177 79 P CA 0.892 64.043 63.100 0.084 0.000 0.785 79 P CB 0.319 32.058 31.700 0.065 0.000 0.885 80 D N -1.292 119.199 120.400 0.151 0.000 2.358 80 D HA 0.093 4.733 4.640 0.000 0.000 0.253 80 D C 0.130 176.574 176.300 0.240 0.000 1.288 80 D CA -0.835 53.266 54.000 0.168 0.000 0.950 80 D CB 0.217 41.077 40.800 0.100 0.000 1.197 80 D HN -0.250 nan 8.370 nan 0.000 0.550 81 Y N 1.581 121.906 120.300 0.041 0.000 2.403 81 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 81 Y C 2.567 178.530 175.900 0.105 0.000 1.143 81 Y CA 1.454 59.595 58.100 0.067 0.000 1.257 81 Y CB -0.170 38.294 38.460 0.008 0.000 0.984 81 Y HN 0.474 nan 8.280 nan 0.000 0.550 82 S N -0.787 115.027 115.700 0.190 0.000 2.442 82 S HA -0.188 4.282 4.470 0.000 0.000 0.236 82 S C 1.662 176.280 174.600 0.030 0.000 1.007 82 S CA 0.871 59.126 58.200 0.092 0.000 0.965 82 S CB -0.244 62.988 63.200 0.053 0.000 0.773 82 S HN 0.406 nan 8.310 nan 0.000 0.504 83 Q N -0.045 119.765 119.800 0.017 0.000 2.364 83 Q HA 0.034 4.374 4.340 0.000 0.000 0.207 83 Q C 0.352 176.132 176.000 -0.367 0.000 0.970 83 Q CA 0.969 56.678 55.803 -0.156 0.000 0.888 83 Q CB -0.441 28.176 28.738 -0.201 0.000 0.951 83 Q HN 0.844 nan 8.270 nan 0.000 0.469 84 Y N -0.616 119.606 120.300 -0.129 0.000 2.607 84 Y HA 0.338 4.888 4.550 0.000 0.000 0.266 84 Y C 1.253 177.091 175.900 -0.104 0.000 1.178 84 Y CA 0.093 58.098 58.100 -0.158 0.000 1.226 84 Y CB 0.669 38.962 38.460 -0.279 0.000 1.144 84 Y HN 0.184 nan 8.280 nan 0.000 0.528 85 G N 0.489 109.299 108.800 0.018 0.000 2.147 85 G HA2 -0.237 3.724 3.960 0.000 0.000 0.244 85 G HA3 -0.237 3.724 3.960 0.000 0.000 0.244 85 G C -0.505 174.433 174.900 0.063 0.000 1.005 85 G CA 0.301 45.411 45.100 0.017 0.000 0.713 85 G HN 0.148 nan 8.290 nan 0.000 0.515 86 V N 1.231 121.213 119.914 0.113 0.000 2.407 86 V HA 0.838 4.958 4.120 0.000 0.000 0.291 86 V C 0.318 176.505 176.094 0.155 0.000 1.018 86 V CA 0.163 62.555 62.300 0.153 0.000 0.842 86 V CB 1.766 33.740 31.823 0.252 0.000 0.996 86 V HN 0.949 nan 8.190 nan 0.000 0.426 87 T N 0.428 115.041 114.554 0.099 0.000 2.900 87 T HA 0.818 5.168 4.350 0.000 0.000 0.303 87 T C -0.428 174.302 174.700 0.049 0.000 1.142 87 T CA -0.629 61.513 62.100 0.069 0.000 1.007 87 T CB 2.183 71.077 68.868 0.044 0.000 1.156 87 T HN 0.742 nan 8.240 nan 0.000 0.490 88 T N -0.382 114.189 114.554 0.029 0.000 2.907 88 T HA 0.737 5.087 4.350 0.000 0.000 0.292 88 T C -1.019 173.684 174.700 0.005 0.000 1.043 88 T CA -0.839 61.270 62.100 0.015 0.000 1.003 88 T CB 1.806 70.670 68.868 -0.006 0.000 1.084 88 T HN 0.732 nan 8.240 nan 0.000 0.483 89 N N 0.277 118.979 118.700 0.004 0.000 2.621 89 N HA 0.467 5.207 4.740 0.000 0.000 0.271 89 N C 0.838 176.347 175.510 -0.002 0.000 1.181 89 N CA 0.809 53.859 53.050 0.001 0.000 0.805 89 N CB 0.847 39.338 38.487 0.008 0.000 1.351 89 N HN 1.319 nan 8.380 nan 0.000 0.539 90 G N 2.613 111.402 108.800 -0.018 0.000 2.846 90 G HA2 -0.399 3.561 3.960 0.000 0.000 0.317 90 G HA3 -0.399 3.561 3.960 0.000 0.000 0.317 90 G C 0.762 175.642 174.900 -0.035 0.000 1.210 90 G CA 1.290 46.375 45.100 -0.026 0.000 0.972 90 G HN 1.074 nan 8.290 nan 0.000 0.567 91 T N -1.919 112.639 114.554 0.007 0.000 3.054 91 T HA 0.621 4.971 4.350 0.000 0.000 0.255 91 T C 0.779 175.515 174.700 0.061 0.000 1.035 91 T CA 1.159 63.276 62.100 0.028 0.000 0.941 91 T CB 0.464 69.410 68.868 0.130 0.000 1.026 91 T HN 0.693 nan 8.240 nan 0.000 0.533 92 S N 1.482 117.212 115.700 0.049 0.000 2.525 92 S HA 0.723 5.193 4.470 0.000 0.000 0.290 92 S C -1.024 173.612 174.600 0.061 0.000 1.152 92 S CA -0.755 57.483 58.200 0.064 0.000 1.072 92 S CB 1.418 64.644 63.200 0.044 0.000 1.027 92 S HN 0.463 nan 8.310 nan 0.000 0.500 93 L N 4.135 125.413 121.223 0.091 0.000 2.372 93 L HA 0.556 4.896 4.340 0.000 0.000 0.273 93 L C -0.388 176.525 176.870 0.071 0.000 0.989 93 L CA -0.300 54.599 54.840 0.100 0.000 0.841 93 L CB 1.070 43.226 42.059 0.162 0.000 1.225 93 L HN 0.622 nan 8.230 nan 0.000 0.414 94 R N 5.513 126.040 120.500 0.045 0.000 2.346 94 R HA 0.689 5.029 4.340 0.000 0.000 0.311 94 R C -1.715 174.604 176.300 0.031 0.000 0.983 94 R CA -0.641 55.466 56.100 0.011 0.000 0.880 94 R CB 0.941 31.246 30.300 0.009 0.000 1.100 94 R HN 0.773 nan 8.270 nan 0.000 0.453 95 L N 4.857 126.087 121.223 0.012 0.000 2.343 95 L HA 0.380 4.720 4.340 0.000 0.000 0.278 95 L C -0.576 176.318 176.870 0.040 0.000 0.996 95 L CA -0.703 54.165 54.840 0.047 0.000 0.831 95 L CB 2.047 44.152 42.059 0.077 0.000 1.232 95 L HN 0.581 nan 8.230 nan 0.000 0.413 96 Q N 1.995 121.821 119.800 0.043 0.000 2.290 96 Q HA 0.202 4.542 4.340 0.000 0.000 0.259 96 Q C 0.542 176.574 176.000 0.054 0.000 0.941 96 Q CA -0.416 55.412 55.803 0.043 0.000 0.912 96 Q CB 2.299 31.042 28.738 0.008 0.000 1.244 96 Q HN 0.518 nan 8.270 nan 0.000 0.441 97 H N 3.228 122.269 119.070 -0.049 0.000 2.363 97 H HA 0.108 4.664 4.556 0.000 0.000 0.301 97 H C -0.131 175.102 175.328 -0.159 0.000 1.074 97 H CA 0.847 56.816 56.048 -0.131 0.000 1.354 97 H CB 0.596 30.241 29.762 -0.196 0.000 1.397 97 H HN 0.488 nan 8.280 nan 0.000 0.516 98 I N 1.882 122.373 120.570 -0.131 0.000 2.498 98 I HA 0.183 4.353 4.170 0.000 0.000 0.290 98 I C -0.568 175.585 176.117 0.060 0.000 1.032 98 I CA -0.613 60.626 61.300 -0.102 0.000 1.073 98 I CB 2.682 40.684 38.000 0.002 0.000 1.251 98 I HN 0.025 nan 8.210 nan 0.000 0.426 99 L N 6.336 127.554 121.223 -0.009 0.000 2.454 99 L HA 0.375 4.715 4.340 0.000 0.000 0.256 99 L C -1.471 175.335 176.870 -0.107 0.000 1.136 99 L CA -1.462 53.333 54.840 -0.077 0.000 0.804 99 L CB 0.389 42.382 42.059 -0.109 0.000 1.181 99 L HN 0.351 nan 8.230 nan 0.000 0.469 100 P HA -0.143 nan 4.420 nan 0.000 0.222 100 P C 0.334 177.564 177.300 -0.117 0.000 1.147 100 P CA 0.962 63.761 63.100 -0.502 0.000 0.790 100 P CB -0.060 31.361 31.700 -0.465 0.000 0.780 101 D N -2.211 118.150 120.400 -0.065 0.000 2.328 101 D HA 0.143 4.783 4.640 0.000 0.000 0.226 101 D C 1.442 177.758 176.300 0.026 0.000 1.066 101 D CA 0.412 54.403 54.000 -0.016 0.000 0.861 101 D CB -0.767 40.005 40.800 -0.045 0.000 0.912 101 D HN 0.210 nan 8.370 nan 0.000 0.521 102 G N 0.012 108.862 108.800 0.083 0.000 2.234 102 G HA2 -0.314 3.646 3.960 0.000 0.000 0.235 102 G HA3 -0.314 3.646 3.960 0.000 0.000 0.235 102 G C 0.458 175.365 174.900 0.012 0.000 0.997 102 G CA -0.151 44.993 45.100 0.075 0.000 0.623 102 G HN 0.451 nan 8.290 nan 0.000 0.514 103 R N -0.206 120.272 120.500 -0.037 0.000 2.694 103 R HA 0.455 4.795 4.340 0.000 0.000 0.268 103 R C 0.014 176.236 176.300 -0.130 0.000 1.061 103 R CA 0.286 56.334 56.100 -0.087 0.000 1.133 103 R CB 1.059 31.280 30.300 -0.132 0.000 1.020 103 R HN 0.126 nan 8.270 nan 0.000 0.475 104 V N 4.540 124.347 119.914 -0.178 0.000 2.260 104 V HA 0.127 4.247 4.120 0.000 0.000 0.263 104 V C -1.466 174.446 176.094 -0.304 0.000 1.036 104 V CA -0.992 61.109 62.300 -0.333 0.000 0.874 104 V CB 0.942 32.550 31.823 -0.358 0.000 1.116 104 V HN 0.819 nan 8.190 nan 0.000 0.454 105 P HA -0.075 nan 4.420 nan 0.000 0.221 105 P C 0.869 178.105 177.300 -0.108 0.000 1.150 105 P CA 0.761 63.775 63.100 -0.144 0.000 0.800 105 P CB 0.263 31.898 31.700 -0.108 0.000 0.787 106 S N 0.585 116.188 115.700 -0.161 0.000 3.336 106 S HA -0.081 4.389 4.470 0.000 0.000 0.362 106 S C -1.936 172.703 174.600 0.065 0.000 0.941 106 S CA -0.195 58.036 58.200 0.052 0.000 1.297 106 S CB -1.234 61.982 63.200 0.027 0.000 0.915 106 S HN 0.235 nan 8.310 nan 0.000 0.527 107 P HA 0.212 nan 4.420 nan 0.000 0.268 107 P C -0.280 177.032 177.300 0.021 0.000 1.205 107 P CA -0.032 63.084 63.100 0.026 0.000 0.771 107 P CB 0.506 32.229 31.700 0.039 0.000 0.858 108 R N 2.279 122.735 120.500 -0.073 0.000 2.451 108 R HA 0.510 4.850 4.340 0.000 0.000 0.307 108 R C -0.778 175.315 176.300 -0.344 0.000 0.965 108 R CA -0.744 55.267 56.100 -0.149 0.000 0.865 108 R CB 1.120 31.303 30.300 -0.196 0.000 1.174 108 R HN 0.407 nan 8.270 nan 0.000 0.455 109 V N 1.202 120.907 119.914 -0.349 0.000 2.960 109 V HA 0.710 4.830 4.120 0.000 0.000 0.315 109 V C -1.432 174.329 176.094 -0.556 0.000 1.087 109 V CA -0.860 61.175 62.300 -0.441 0.000 0.982 109 V CB 1.708 33.480 31.823 -0.086 0.000 1.039 109 V HN 0.626 nan 8.190 nan 0.000 0.437 110 Y N 1.743 122.083 120.300 0.067 0.000 2.562 110 Y HA 0.779 5.329 4.550 0.000 0.000 0.343 110 Y C -0.336 175.619 175.900 0.091 0.000 1.025 110 Y CA -1.563 56.546 58.100 0.015 0.000 1.082 110 Y CB 1.695 40.129 38.460 -0.043 0.000 1.264 110 Y HN 0.714 nan 8.280 nan 0.000 0.478 111 L N 2.794 124.152 121.223 0.225 0.000 2.264 111 L HA 0.482 4.822 4.340 0.000 0.000 0.289 111 L C -0.987 176.041 176.870 0.262 0.000 1.044 111 L CA -0.076 54.875 54.840 0.185 0.000 0.807 111 L CB 0.095 42.224 42.059 0.117 0.000 1.192 111 L HN 0.555 nan 8.230 nan 0.000 0.425 112 L N 3.626 124.976 121.223 0.212 0.000 2.379 112 L HA 0.379 4.719 4.340 0.000 0.000 0.269 112 L C 0.093 177.049 176.870 0.143 0.000 1.084 112 L CA -0.953 53.978 54.840 0.153 0.000 0.802 112 L CB 1.245 43.302 42.059 -0.004 0.000 1.175 112 L HN 0.682 nan 8.230 nan 0.000 0.448 113 D N 0.887 121.355 120.400 0.113 0.000 2.414 113 D HA -0.012 4.628 4.640 0.000 0.000 0.259 113 D C 0.714 177.113 176.300 0.166 0.000 1.269 113 D CA -0.312 53.759 54.000 0.120 0.000 1.028 113 D CB 0.589 41.444 40.800 0.092 0.000 1.093 113 D HN 0.347 nan 8.370 nan 0.000 0.545 114 K N -1.594 118.896 120.400 0.149 0.000 2.209 114 K HA -0.130 4.190 4.320 0.000 0.000 0.204 114 K C 1.730 178.441 176.600 0.186 0.000 1.048 114 K CA 1.609 58.027 56.287 0.218 0.000 0.940 114 K CB -0.284 32.280 32.500 0.108 0.000 0.729 114 K HN 0.679 nan 8.250 nan 0.000 0.451 115 T N -2.316 112.282 114.554 0.075 0.000 3.067 115 T HA 0.047 4.397 4.350 0.000 0.000 0.261 115 T C 0.582 175.247 174.700 -0.059 0.000 1.110 115 T CA 0.563 62.669 62.100 0.009 0.000 1.113 115 T CB -0.079 68.792 68.868 0.006 0.000 0.917 115 T HN 0.247 nan 8.240 nan 0.000 0.499 116 K N -0.742 119.599 120.400 -0.099 0.000 3.472 116 K HA -0.184 4.136 4.320 0.000 0.000 0.315 116 K C 0.959 177.506 176.600 -0.089 0.000 1.320 116 K CA 1.026 57.164 56.287 -0.247 0.000 0.962 116 K CB -0.991 31.228 32.500 -0.468 0.000 1.251 116 K HN 0.261 nan 8.250 nan 0.000 0.443 117 R N 0.554 121.033 120.500 -0.034 0.000 2.437 117 R HA 0.278 4.618 4.340 0.000 0.000 0.257 117 R C -0.083 176.167 176.300 -0.084 0.000 0.927 117 R CA 0.044 56.136 56.100 -0.013 0.000 1.078 117 R CB 0.734 31.030 30.300 -0.006 0.000 1.161 117 R HN 0.184 nan 8.270 nan 0.000 0.529 118 R N -0.555 119.875 120.500 -0.116 0.000 2.626 118 R HA 0.264 4.604 4.340 0.000 0.000 0.274 118 R C -1.304 174.921 176.300 -0.125 0.000 1.031 118 R CA -0.739 55.282 56.100 -0.131 0.000 0.898 118 R CB 0.808 31.091 30.300 -0.027 0.000 1.222 118 R HN -0.105 nan 8.270 nan 0.000 0.455 119 Y N 1.181 121.500 120.300 0.032 0.000 2.457 119 Y HA 0.054 4.604 4.550 0.000 0.000 0.341 119 Y C 0.606 176.514 175.900 0.014 0.000 1.240 119 Y CA 0.088 58.200 58.100 0.020 0.000 1.437 119 Y CB 0.522 38.972 38.460 -0.015 0.000 1.328 119 Y HN 0.524 nan 8.280 nan 0.000 0.588 120 E N 2.728 123.051 120.200 0.205 0.000 2.265 120 E HA 0.091 4.441 4.350 0.000 0.000 0.272 120 E C -1.109 175.527 176.600 0.059 0.000 1.067 120 E CA -0.136 56.348 56.400 0.140 0.000 0.900 120 E CB 0.127 29.934 29.700 0.179 0.000 1.017 120 E HN 0.286 nan 8.360 nan 0.000 0.431 121 M N 5.509 125.130 119.600 0.035 0.000 2.120 121 M HA 0.227 4.707 4.480 0.000 0.000 0.354 121 M C -0.595 175.571 176.300 -0.223 0.000 1.287 121 M CA -0.475 54.756 55.300 -0.114 0.000 1.103 121 M CB 0.442 32.994 32.600 -0.079 0.000 1.623 121 M HN 0.444 nan 8.290 nan 0.000 0.471 122 L N 4.593 125.581 121.223 -0.391 0.000 2.292 122 L HA 0.331 4.672 4.340 0.000 0.000 0.284 122 L C 0.227 176.775 176.870 -0.537 0.000 1.065 122 L CA -0.186 54.396 54.840 -0.430 0.000 0.806 122 L CB 0.576 42.290 42.059 -0.575 0.000 1.175 122 L HN 0.598 nan 8.230 nan 0.000 0.431 123 H N 5.753 124.726 119.070 -0.162 0.000 2.645 123 H HA 0.240 4.796 4.556 0.000 0.000 0.257 123 H C 0.583 175.884 175.328 -0.045 0.000 1.269 123 H CA -0.272 55.718 56.048 -0.098 0.000 1.409 123 H CB 1.477 31.212 29.762 -0.045 0.000 1.434 123 H HN 0.560 nan 8.280 nan 0.000 0.505 124 L N 0.841 122.038 121.223 -0.045 0.000 2.567 124 L HA 0.058 4.398 4.340 0.000 0.000 0.225 124 L C 0.713 177.688 176.870 0.176 0.000 1.119 124 L CA 0.338 55.189 54.840 0.018 0.000 0.871 124 L CB 0.253 42.052 42.059 -0.434 0.000 1.036 124 L HN 0.282 nan 8.230 nan 0.000 0.459 125 T N 1.100 115.731 114.554 0.128 0.000 2.792 125 T HA 0.248 4.598 4.350 0.000 0.000 0.286 125 T C 1.143 175.934 174.700 0.150 0.000 0.970 125 T CA 1.009 63.197 62.100 0.146 0.000 1.187 125 T CB 0.554 69.478 68.868 0.094 0.000 0.915 125 T HN 0.582 nan 8.240 nan 0.000 0.529 126 G N 2.348 111.193 108.800 0.074 0.000 2.157 126 G HA2 -0.195 3.765 3.960 0.000 0.000 0.239 126 G HA3 -0.195 3.765 3.960 0.000 0.000 0.239 126 G C -0.122 174.484 174.900 -0.490 0.000 0.982 126 G CA -0.417 44.551 45.100 -0.219 0.000 0.650 126 G HN 0.594 nan 8.290 nan 0.000 0.527 127 F N 0.114 120.203 119.950 0.232 0.000 2.764 127 F HA 0.741 5.269 4.527 0.000 0.000 0.347 127 F C 0.267 176.278 175.800 0.352 0.000 1.151 127 F CA -0.562 57.591 58.000 0.255 0.000 1.021 127 F CB 1.253 40.403 39.000 0.250 0.000 1.438 127 F HN 0.233 nan 8.300 nan 0.000 0.516 128 E N 0.148 120.691 120.200 0.573 0.000 2.312 128 E HA 0.564 4.914 4.350 0.000 0.000 0.267 128 E C -2.159 174.756 176.600 0.525 0.000 0.894 128 E CA -0.645 56.040 56.400 0.474 0.000 0.773 128 E CB 2.914 32.803 29.700 0.315 0.000 1.241 128 E HN 0.449 nan 8.360 nan 0.000 0.432 129 F N 1.378 121.536 119.950 0.345 0.000 2.518 129 F HA 0.523 5.050 4.527 0.000 0.000 0.323 129 F C -1.304 174.642 175.800 0.244 0.000 1.129 129 F CA -0.099 58.107 58.000 0.344 0.000 0.920 129 F CB 2.394 41.586 39.000 0.319 0.000 1.160 129 F HN 0.513 nan 8.300 nan 0.000 0.440 130 T N 6.462 120.891 114.554 -0.208 0.000 2.903 130 T HA 0.739 5.089 4.350 0.000 0.000 0.299 130 T C -1.494 173.168 174.700 -0.064 0.000 1.093 130 T CA -0.411 61.633 62.100 -0.094 0.000 1.002 130 T CB 1.723 70.549 68.868 -0.070 0.000 1.127 130 T HN 0.474 nan 8.240 nan 0.000 0.488 131 F N -0.929 118.947 119.950 -0.124 0.000 2.686 131 F HA 0.763 5.290 4.527 0.000 0.000 0.311 131 F C -1.603 174.146 175.800 -0.086 0.000 1.128 131 F CA -1.301 56.645 58.000 -0.090 0.000 0.946 131 F CB 0.844 39.823 39.000 -0.035 0.000 1.336 131 F HN 0.240 nan 8.300 nan 0.000 0.457 132 D N 1.418 121.853 120.400 0.058 0.000 2.163 132 D HA 0.574 5.214 4.640 0.000 0.000 0.248 132 D C -1.043 175.273 176.300 0.026 0.000 1.035 132 D CA -0.326 53.632 54.000 -0.070 0.000 0.872 132 D CB 2.452 43.240 40.800 -0.020 0.000 1.183 132 D HN 0.620 nan 8.370 nan 0.000 0.445 133 V N 1.038 120.811 119.914 -0.236 0.000 2.925 133 V HA 0.379 4.499 4.120 0.000 0.000 0.311 133 V C -1.725 174.178 176.094 -0.319 0.000 1.104 133 V CA -0.737 61.442 62.300 -0.201 0.000 0.954 133 V CB 2.490 34.152 31.823 -0.269 0.000 1.022 133 V HN 0.468 nan 8.190 nan 0.000 0.427 134 D N 4.713 125.022 120.400 -0.153 0.000 2.461 134 D HA 0.585 5.225 4.640 0.000 0.000 0.240 134 D C 0.257 176.556 176.300 -0.002 0.000 1.094 134 D CA 0.143 54.094 54.000 -0.081 0.000 0.868 134 D CB 1.659 42.435 40.800 -0.039 0.000 1.062 134 D HN 0.702 nan 8.370 nan 0.000 0.530 135 A N 2.832 125.705 122.820 0.089 0.000 2.423 135 A HA 0.103 4.423 4.320 0.000 0.000 0.246 135 A C 1.725 179.397 177.584 0.147 0.000 1.278 135 A CA 0.419 52.578 52.037 0.202 0.000 0.903 135 A CB -0.396 18.867 19.000 0.438 0.000 0.997 135 A HN 0.569 nan 8.150 nan 0.000 0.510 136 T N -1.806 112.806 114.554 0.097 0.000 2.881 136 T HA -0.084 4.266 4.350 0.000 0.000 0.270 136 T C 1.187 175.919 174.700 0.053 0.000 1.068 136 T CA 1.427 63.569 62.100 0.069 0.000 1.131 136 T CB -0.353 68.547 68.868 0.053 0.000 0.871 136 T HN 0.427 nan 8.240 nan 0.000 0.479 137 K N 1.039 121.472 120.400 0.055 0.000 2.684 137 K HA 0.381 4.701 4.320 0.000 0.000 0.215 137 K C -0.579 176.049 176.600 0.046 0.000 1.073 137 K CA -0.124 56.193 56.287 0.051 0.000 1.197 137 K CB 0.043 32.578 32.500 0.058 0.000 0.955 137 K HN 0.405 nan 8.250 nan 0.000 0.473 138 L N 2.612 123.862 121.223 0.044 0.000 2.366 138 L HA 0.362 4.702 4.340 0.000 0.000 0.266 138 L C -2.393 174.479 176.870 0.003 0.000 1.010 138 L CA -2.007 52.848 54.840 0.025 0.000 0.879 138 L CB 1.099 43.188 42.059 0.049 0.000 1.228 138 L HN -0.039 nan 8.230 nan 0.000 0.439 139 P HA 0.170 nan 4.420 nan 0.000 0.282 139 P C -0.141 177.119 177.300 -0.066 0.000 1.287 139 P CA -0.704 62.378 63.100 -0.031 0.000 0.792 139 P CB 0.788 32.477 31.700 -0.020 0.000 1.163 140 c N -0.659 117.892 118.600 -0.082 0.000 2.608 140 c HA 0.311 4.881 4.570 0.000 0.000 0.407 140 c C 2.105 176.111 174.090 -0.141 0.000 1.322 140 c CA 2.116 58.372 56.329 -0.123 0.000 1.778 140 c CB -1.448 40.996 42.510 -0.110 0.000 2.654 140 c HN 0.987 nan 8.230 nan 0.000 0.622 141 G N 2.332 111.009 108.800 -0.204 0.000 2.299 141 G HA2 -0.197 3.763 3.960 0.000 0.000 0.237 141 G HA3 -0.197 3.763 3.960 0.000 0.000 0.237 141 G C 0.104 174.868 174.900 -0.226 0.000 1.027 141 G CA 0.265 45.236 45.100 -0.214 0.000 0.619 141 G HN 0.567 nan 8.290 nan 0.000 0.513 142 M N 0.796 120.277 119.600 -0.199 0.000 2.255 142 M HA 0.506 4.986 4.480 0.000 0.000 0.336 142 M C 0.023 176.100 176.300 -0.371 0.000 1.135 142 M CA -0.908 54.249 55.300 -0.237 0.000 1.145 142 M CB 1.126 33.637 32.600 -0.148 0.000 1.473 142 M HN 0.287 nan 8.290 nan 0.000 0.462 143 N N 1.453 119.858 118.700 -0.491 0.000 2.540 143 N HA 0.238 4.978 4.740 0.000 0.000 0.275 143 N C -1.525 173.856 175.510 -0.216 0.000 1.053 143 N CA -0.226 52.517 53.050 -0.511 0.000 0.876 143 N CB 1.095 39.002 38.487 -0.968 0.000 1.284 143 N HN 0.608 nan 8.380 nan 0.000 0.518 144 S N 2.195 117.894 115.700 -0.001 0.000 2.475 144 S HA 0.840 5.310 4.470 0.000 0.000 0.281 144 S C -0.059 174.820 174.600 0.465 0.000 1.198 144 S CA -0.727 57.645 58.200 0.286 0.000 1.063 144 S CB 1.256 64.696 63.200 0.400 0.000 0.972 144 S HN 0.629 nan 8.310 nan 0.000 0.486 145 A N 3.337 126.531 122.820 0.623 0.000 2.374 145 A HA 0.860 5.180 4.320 0.000 0.000 0.317 145 A C -0.941 177.031 177.584 0.647 0.000 1.094 145 A CA -0.963 51.476 52.037 0.669 0.000 0.765 145 A CB 1.454 20.862 19.000 0.680 0.000 1.268 145 A HN 1.245 nan 8.150 nan 0.000 0.438 146 L N 2.578 124.142 121.223 0.568 0.000 2.541 146 L HA 0.715 5.055 4.340 0.000 0.000 0.266 146 L C -1.697 175.307 176.870 0.222 0.000 0.966 146 L CA -0.514 54.383 54.840 0.096 0.000 0.871 146 L CB 1.260 43.012 42.059 -0.513 0.000 1.232 146 L HN 0.976 nan 8.230 nan 0.000 0.408 147 Y N 2.931 123.212 120.300 -0.032 0.000 2.705 147 Y HA 0.775 5.325 4.550 0.000 0.000 0.332 147 Y C -2.015 173.834 175.900 -0.084 0.000 1.221 147 Y CA -1.559 56.538 58.100 -0.006 0.000 1.059 147 Y CB 1.291 39.821 38.460 0.117 0.000 1.298 147 Y HN 0.312 nan 8.280 nan 0.000 0.459 148 L N 1.826 123.090 121.223 0.068 0.000 2.365 148 L HA 0.772 5.112 4.340 0.000 0.000 0.273 148 L C -0.603 176.263 176.870 -0.008 0.000 1.000 148 L CA -0.774 53.999 54.840 -0.111 0.000 0.819 148 L CB 2.295 44.243 42.059 -0.184 0.000 1.284 148 L HN 0.733 nan 8.230 nan 0.000 0.418 149 S N 0.445 116.076 115.700 -0.116 0.000 2.536 149 S HA 0.252 4.722 4.470 0.000 0.000 0.298 149 S C -0.416 174.074 174.600 -0.183 0.000 1.083 149 S CA -0.639 57.487 58.200 -0.123 0.000 0.995 149 S CB 2.053 65.132 63.200 -0.203 0.000 1.058 149 S HN 0.597 nan 8.310 nan 0.000 0.488 150 E N 2.680 122.789 120.200 -0.152 0.000 1.979 150 E HA 0.188 4.538 4.350 0.000 0.000 0.285 150 E C -0.566 175.951 176.600 -0.137 0.000 1.188 150 E CA -0.069 56.246 56.400 -0.142 0.000 1.214 150 E CB -0.047 29.594 29.700 -0.099 0.000 1.210 150 E HN 0.483 nan 8.360 nan 0.000 0.477 151 M N 1.456 120.947 119.600 -0.182 0.000 2.247 151 M HA 0.131 4.611 4.480 0.000 0.000 0.326 151 M C 0.515 176.799 176.300 -0.027 0.000 1.134 151 M CA -0.522 54.695 55.300 -0.139 0.000 1.136 151 M CB 0.790 33.207 32.600 -0.306 0.000 1.454 151 M HN 0.309 nan 8.290 nan 0.000 0.467 152 H N 3.150 122.215 119.070 -0.007 0.000 2.848 152 H HA 0.099 4.655 4.556 0.000 0.000 0.341 152 H C -1.968 173.444 175.328 0.139 0.000 1.060 152 H CA -1.227 54.851 56.048 0.049 0.000 1.444 152 H CB 1.042 30.834 29.762 0.049 0.000 1.446 152 H HN 0.353 nan 8.280 nan 0.000 0.583 153 P HA -0.121 nan 4.420 nan 0.000 0.218 153 P C 1.078 178.465 177.300 0.146 0.000 1.148 153 P CA 1.812 64.931 63.100 0.033 0.000 0.822 153 P CB 0.048 31.682 31.700 -0.110 0.000 0.784 154 T N -5.813 108.923 114.554 0.303 0.000 3.145 154 T HA 0.438 4.789 4.350 0.000 0.000 0.255 154 T C 1.292 176.065 174.700 0.121 0.000 1.039 154 T CA 0.245 62.437 62.100 0.153 0.000 0.928 154 T CB -0.809 68.166 68.868 0.179 0.000 1.029 154 T HN 0.233 nan 8.240 nan 0.000 0.554 155 G N 1.283 110.278 108.800 0.325 0.000 2.160 155 G HA2 0.091 4.051 3.960 0.000 0.000 0.251 155 G HA3 0.091 4.051 3.960 0.000 0.000 0.251 155 G C 0.650 175.584 174.900 0.057 0.000 1.008 155 G CA 0.259 45.526 45.100 0.278 0.000 0.724 155 G HN 1.854 nan 8.290 nan 0.000 0.514 156 A N -1.392 121.281 122.820 -0.245 0.000 2.846 156 A HA -0.151 4.169 4.320 0.000 0.000 0.287 156 A C 0.861 178.304 177.584 -0.235 0.000 1.469 156 A CA 2.381 54.060 52.037 -0.595 0.000 0.757 156 A CB -1.725 17.074 19.000 -0.335 0.000 1.033 156 A HN 1.986 nan 8.150 nan 0.000 0.516 157 K N 0.451 120.772 120.400 -0.131 0.000 2.511 157 K HA 0.343 4.663 4.320 0.000 0.000 0.280 157 K C 0.579 177.133 176.600 -0.077 0.000 1.008 157 K CA 1.038 57.291 56.287 -0.057 0.000 1.050 157 K CB 0.111 32.601 32.500 -0.018 0.000 0.889 157 K HN 1.440 nan 8.250 nan 0.000 0.484 158 S N 2.226 117.887 115.700 -0.065 0.000 2.703 158 S HA 0.149 4.619 4.470 0.000 0.000 0.273 158 S C 0.552 175.083 174.600 -0.116 0.000 1.178 158 S CA -0.978 57.172 58.200 -0.083 0.000 0.838 158 S CB 1.079 64.236 63.200 -0.071 0.000 1.178 158 S HN 0.717 nan 8.310 nan 0.000 0.494 159 K N -0.298 119.981 120.400 -0.203 0.000 2.063 159 K HA -0.135 4.185 4.320 0.000 0.000 0.208 159 K C 0.881 177.251 176.600 -0.383 0.000 1.048 159 K CA 1.824 57.898 56.287 -0.355 0.000 0.928 159 K CB -0.461 31.715 32.500 -0.540 0.000 0.713 159 K HN 0.711 nan 8.250 nan 0.000 0.442 160 Y N -0.206 120.080 120.300 -0.024 0.000 2.490 160 Y HA 0.106 4.657 4.550 0.000 0.000 0.281 160 Y C 0.446 176.333 175.900 -0.022 0.000 1.174 160 Y CA -0.040 58.050 58.100 -0.018 0.000 1.295 160 Y CB 0.121 38.579 38.460 -0.004 0.000 1.062 160 Y HN 0.128 nan 8.280 nan 0.000 0.522 161 N N 0.558 119.294 118.700 0.060 0.000 2.791 161 N HA 0.194 4.934 4.740 0.000 0.000 0.265 161 N C -2.442 173.056 175.510 -0.021 0.000 1.580 161 N CA -2.154 50.907 53.050 0.018 0.000 0.809 161 N CB 0.897 39.400 38.487 0.026 0.000 1.178 161 N HN -0.155 nan 8.380 nan 0.000 0.499 162 P HA 0.073 nan 4.420 nan 0.000 0.222 162 P C 1.362 178.651 177.300 -0.019 0.000 1.153 162 P CA 0.663 63.735 63.100 -0.046 0.000 0.798 162 P CB 0.221 31.884 31.700 -0.060 0.000 0.796 163 G N 0.052 108.835 108.800 -0.029 0.000 2.433 163 G HA2 0.100 4.060 3.960 0.000 0.000 0.216 163 G HA3 0.100 4.060 3.960 0.000 0.000 0.216 163 G C 1.035 176.074 174.900 0.232 0.000 1.186 163 G CA 1.007 46.190 45.100 0.139 0.000 0.779 163 G HN 0.588 nan 8.290 nan 0.000 0.543 164 G N -0.377 108.497 108.800 0.124 0.000 2.569 164 G HA2 0.096 4.056 3.960 0.000 0.000 0.259 164 G HA3 0.096 4.056 3.960 0.000 0.000 0.259 164 G C 1.331 176.294 174.900 0.105 0.000 1.263 164 G CA 1.481 46.634 45.100 0.089 0.000 0.928 164 G HN 1.347 nan 8.290 nan 0.000 0.572 165 A N -1.683 121.099 122.820 -0.062 0.000 2.019 165 A HA 0.063 4.383 4.320 0.000 0.000 0.219 165 A C 2.099 179.622 177.584 -0.101 0.000 1.164 165 A CA 2.496 54.318 52.037 -0.358 0.000 0.644 165 A CB -0.513 17.871 19.000 -1.027 0.000 0.805 165 A HN 1.409 nan 8.150 nan 0.000 0.449 166 Y N -1.339 118.893 120.300 -0.113 0.000 2.315 166 Y HA -0.240 4.310 4.550 0.000 0.000 0.288 166 Y C 1.238 177.066 175.900 -0.120 0.000 1.154 166 Y CA 1.961 60.002 58.100 -0.098 0.000 1.229 166 Y CB -0.128 38.258 38.460 -0.123 0.000 0.980 166 Y HN 0.434 nan 8.280 nan 0.000 0.540 167 Y N -0.920 119.498 120.300 0.196 0.000 2.584 167 Y HA 0.339 4.889 4.550 0.000 0.000 0.254 167 Y C 1.400 177.306 175.900 0.010 0.000 1.177 167 Y CA 0.028 58.119 58.100 -0.016 0.000 1.216 167 Y CB 0.683 39.036 38.460 -0.178 0.000 1.172 167 Y HN 0.068 nan 8.280 nan 0.000 0.529 168 G N 1.433 110.430 108.800 0.329 0.000 2.182 168 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 168 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 168 G C 0.278 175.456 174.900 0.463 0.000 1.042 168 G CA 0.351 45.772 45.100 0.535 0.000 0.775 168 G HN 0.427 nan 8.290 nan 0.000 0.501 169 T N -2.973 111.778 114.554 0.330 0.000 2.849 169 T HA 0.655 5.005 4.350 0.000 0.000 0.284 169 T C 1.565 176.426 174.700 0.269 0.000 1.004 169 T CA 0.754 63.002 62.100 0.247 0.000 1.021 169 T CB 1.872 70.829 68.868 0.147 0.000 1.013 169 T HN 2.102 nan 8.240 nan 0.000 0.527 170 G N -0.263 108.656 108.800 0.198 0.000 2.141 170 G HA2 -0.237 3.723 3.960 0.000 0.000 0.231 170 G HA3 -0.237 3.723 3.960 0.000 0.000 0.231 170 G C -0.181 174.762 174.900 0.072 0.000 0.984 170 G CA -0.011 45.173 45.100 0.140 0.000 0.660 170 G HN 1.113 nan 8.290 nan 0.000 0.525 171 Y N 1.414 121.711 120.300 -0.006 0.000 2.683 171 Y HA 0.347 4.897 4.550 0.000 0.000 0.340 171 Y C 1.036 176.950 175.900 0.023 0.000 1.245 171 Y CA 0.310 58.382 58.100 -0.047 0.000 1.485 171 Y CB 0.397 38.928 38.460 0.119 0.000 1.328 171 Y HN 0.980 nan 8.280 nan 0.000 0.603 172 c N 4.140 122.197 118.600 -0.904 0.000 3.285 172 c HA 0.839 5.409 4.570 0.000 0.000 0.325 172 c C -1.439 172.152 174.090 -0.832 0.000 1.304 172 c CA -0.534 55.419 56.329 -0.627 0.000 1.319 172 c CB 1.204 43.552 42.510 -0.270 0.000 1.640 172 c HN 0.992 nan 8.230 nan 0.000 0.477 173 D N 0.138 120.282 120.400 -0.428 0.000 2.768 173 D HA 0.571 5.211 4.640 0.000 0.000 0.327 173 D C 0.277 176.443 176.300 -0.222 0.000 1.302 173 D CA -0.021 53.814 54.000 -0.275 0.000 0.897 173 D CB 1.056 41.779 40.800 -0.129 0.000 1.420 173 D HN 1.118 nan 8.370 nan 0.000 0.494 174 A N -0.810 121.863 122.820 -0.245 0.000 2.235 174 A HA -0.022 4.298 4.320 0.000 0.000 0.208 174 A C 1.245 178.654 177.584 -0.292 0.000 1.172 174 A CA 0.702 52.598 52.037 -0.234 0.000 0.786 174 A CB -0.497 18.362 19.000 -0.235 0.000 0.804 174 A HN 0.362 nan 8.150 nan 0.000 0.479 175 Q N -2.021 117.527 119.800 -0.420 0.000 2.424 175 Q HA 0.067 4.407 4.340 0.000 0.000 0.204 175 Q C 0.640 176.267 176.000 -0.621 0.000 0.933 175 Q CA 0.509 55.918 55.803 -0.657 0.000 0.929 175 Q CB -0.582 27.405 28.738 -1.252 0.000 1.037 175 Q HN 0.620 nan 8.270 nan 0.000 0.511 176 c N 1.666 120.042 118.600 -0.373 0.000 4.350 176 c HA -0.177 4.393 4.570 0.000 0.000 0.302 176 c C 0.076 174.091 174.090 -0.125 0.000 1.390 176 c CA -0.613 55.605 56.329 -0.185 0.000 2.016 176 c CB -2.912 39.524 42.510 -0.124 0.000 1.271 176 c HN 0.252 nan 8.230 nan 0.000 0.760 177 F N -0.328 119.630 119.950 0.013 0.000 2.450 177 F HA 0.418 4.945 4.527 0.000 0.000 0.339 177 F C 0.796 176.497 175.800 -0.164 0.000 1.146 177 F CA -0.214 57.747 58.000 -0.065 0.000 1.267 177 F CB 0.351 39.386 39.000 0.059 0.000 1.178 177 F HN -0.034 nan 8.300 nan 0.000 0.585 178 V N 1.926 121.781 119.914 -0.098 0.000 2.406 178 V HA 0.404 4.525 4.120 0.000 0.000 0.272 178 V C 0.058 175.950 176.094 -0.337 0.000 1.043 178 V CA -0.470 61.715 62.300 -0.192 0.000 0.915 178 V CB 0.784 32.486 31.823 -0.201 0.000 0.988 178 V HN 0.892 nan 8.190 nan 0.000 0.466 179 T N 3.307 117.761 114.554 -0.167 0.000 2.907 179 T HA 0.501 4.851 4.350 0.000 0.000 0.292 179 T C -1.956 172.710 174.700 -0.058 0.000 1.043 179 T CA -2.080 59.955 62.100 -0.109 0.000 1.003 179 T CB 2.411 71.325 68.868 0.077 0.000 1.084 179 T HN 0.354 nan 8.240 nan 0.000 0.483 180 P HA 0.073 nan 4.420 nan 0.000 0.220 180 P C -0.268 176.824 177.300 -0.347 0.000 1.148 180 P CA 0.735 63.749 63.100 -0.144 0.000 0.803 180 P CB -0.023 31.651 31.700 -0.043 0.000 0.782 181 F N -0.555 119.403 119.950 0.013 0.000 2.532 181 F HA 0.502 5.029 4.527 0.000 0.000 0.321 181 F C 0.461 176.281 175.800 0.033 0.000 1.089 181 F CA -0.969 57.041 58.000 0.016 0.000 0.926 181 F CB 1.886 40.901 39.000 0.025 0.000 1.168 181 F HN -0.367 nan 8.300 nan 0.000 0.459 182 I N 3.028 123.699 120.570 0.168 0.000 2.512 182 I HA 0.265 4.435 4.170 0.000 0.000 0.287 182 I C -0.536 175.645 176.117 0.105 0.000 1.069 182 I CA -0.765 60.604 61.300 0.115 0.000 1.056 182 I CB 1.677 39.698 38.000 0.035 0.000 1.229 182 I HN 0.607 nan 8.210 nan 0.000 0.429 183 N N 4.567 123.330 118.700 0.104 0.000 2.735 183 N HA -0.182 4.558 4.740 0.000 0.000 0.248 183 N C 0.883 176.445 175.510 0.086 0.000 1.083 183 N CA 1.445 54.537 53.050 0.071 0.000 0.703 183 N CB -0.888 37.609 38.487 0.018 0.000 1.005 183 N HN 1.166 nan 8.380 nan 0.000 0.550 184 G N -1.566 107.315 108.800 0.134 0.000 2.168 184 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 184 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 184 G C -0.045 174.987 174.900 0.220 0.000 0.997 184 G CA 0.814 45.989 45.100 0.125 0.000 0.708 184 G HN 0.470 nan 8.290 nan 0.000 0.520 185 L N 0.062 121.436 121.223 0.252 0.000 2.346 185 L HA 0.690 5.030 4.340 0.000 0.000 0.274 185 L C 1.171 178.110 176.870 0.115 0.000 1.007 185 L CA -0.836 54.128 54.840 0.206 0.000 0.818 185 L CB 1.872 43.982 42.059 0.085 0.000 1.284 185 L HN 0.145 nan 8.230 nan 0.000 0.424 186 G N 0.409 109.170 108.800 -0.064 0.000 2.272 186 G HA2 -0.092 3.868 3.960 0.000 0.000 0.247 186 G HA3 -0.092 3.868 3.960 0.000 0.000 0.247 186 G C 0.185 174.904 174.900 -0.301 0.000 1.272 186 G CA -0.074 44.724 45.100 -0.504 0.000 0.921 186 G HN 0.702 nan 8.290 nan 0.000 0.495 187 N N 2.947 121.451 118.700 -0.327 0.000 3.303 187 N HA 0.022 4.763 4.740 0.000 0.000 0.304 187 N C 1.824 177.227 175.510 -0.178 0.000 1.302 187 N CA -0.787 52.147 53.050 -0.193 0.000 1.213 187 N CB -0.100 38.289 38.487 -0.164 0.000 1.481 187 N HN 0.337 nan 8.380 nan 0.000 0.546 188 I N 0.299 120.770 120.570 -0.165 0.000 2.181 188 I HA -0.286 3.884 4.170 0.000 0.000 0.247 188 I C 1.251 177.304 176.117 -0.106 0.000 1.081 188 I CA 1.473 62.693 61.300 -0.135 0.000 1.340 188 I CB -0.776 37.155 38.000 -0.114 0.000 1.036 188 I HN 0.500 nan 8.210 nan 0.000 0.417 189 E N 0.130 120.271 120.200 -0.097 0.000 2.489 189 E HA 0.201 4.552 4.350 0.000 0.000 0.193 189 E C 1.238 177.789 176.600 -0.081 0.000 1.057 189 E CA 0.434 56.786 56.400 -0.081 0.000 0.866 189 E CB -0.026 29.629 29.700 -0.074 0.000 0.916 189 E HN 0.602 nan 8.360 nan 0.000 0.500 190 G N 2.478 111.220 108.800 -0.095 0.000 2.273 190 G HA2 -0.313 3.647 3.960 0.000 0.000 0.280 190 G HA3 -0.313 3.647 3.960 0.000 0.000 0.280 190 G C 0.015 174.865 174.900 -0.082 0.000 1.047 190 G CA 0.237 45.282 45.100 -0.092 0.000 0.869 190 G HN 0.090 nan 8.290 nan 0.000 0.502 191 K N -0.233 120.115 120.400 -0.086 0.000 2.120 191 K HA 0.519 4.839 4.320 0.000 0.000 0.245 191 K C 1.021 177.578 176.600 -0.072 0.000 1.024 191 K CA 0.107 56.344 56.287 -0.082 0.000 0.906 191 K CB 0.827 33.262 32.500 -0.108 0.000 1.051 191 K HN 0.317 nan 8.250 nan 0.000 0.491 192 G N -0.203 108.562 108.800 -0.057 0.000 2.437 192 G HA2 0.220 4.180 3.960 0.000 0.000 0.319 192 G HA3 0.220 4.180 3.960 0.000 0.000 0.319 192 G C -0.921 173.958 174.900 -0.033 0.000 1.158 192 G CA -0.429 44.650 45.100 -0.035 0.000 0.899 192 G HN 0.350 nan 8.290 nan 0.000 0.502 193 S N -0.422 115.274 115.700 -0.007 0.000 2.461 193 S HA 0.452 4.922 4.470 0.000 0.000 0.322 193 S C -0.238 174.337 174.600 -0.043 0.000 1.063 193 S CA -0.708 57.483 58.200 -0.014 0.000 1.120 193 S CB -0.548 62.669 63.200 0.029 0.000 0.968 193 S HN 0.639 nan 8.310 nan 0.000 0.467 194 c N 4.656 123.241 118.600 -0.025 0.000 2.411 194 c HA 0.930 5.500 4.570 0.000 0.000 0.330 194 c C 0.174 174.244 174.090 -0.034 0.000 1.224 194 c CA -0.871 55.440 56.329 -0.029 0.000 1.770 194 c CB -0.590 41.959 42.510 0.065 0.000 2.297 194 c HN 1.058 nan 8.230 nan 0.000 0.507 195 c N 1.811 120.361 118.600 -0.083 0.000 3.303 195 c HA 0.461 5.031 4.570 0.000 0.000 0.340 195 c C -0.929 173.112 174.090 -0.081 0.000 1.274 195 c CA -0.959 55.326 56.329 -0.073 0.000 1.234 195 c CB 0.314 42.768 42.510 -0.094 0.000 1.532 195 c HN 0.845 nan 8.230 nan 0.000 0.483 196 N N 1.751 120.415 118.700 -0.059 0.000 2.353 196 N HA 0.202 4.942 4.740 0.000 0.000 0.248 196 N C -0.372 175.121 175.510 -0.028 0.000 1.240 196 N CA 1.040 54.071 53.050 -0.033 0.000 0.862 196 N CB 0.530 38.996 38.487 -0.034 0.000 1.086 196 N HN 0.855 nan 8.380 nan 0.000 0.453 197 E N 1.834 122.050 120.200 0.026 0.000 2.278 197 E HA 0.235 4.585 4.350 0.000 0.000 0.272 197 E C -1.505 175.184 176.600 0.149 0.000 0.890 197 E CA -0.682 55.751 56.400 0.054 0.000 0.770 197 E CB 1.242 30.920 29.700 -0.037 0.000 1.212 197 E HN 0.317 nan 8.360 nan 0.000 0.415 198 M N 4.604 124.293 119.600 0.148 0.000 2.072 198 M HA 0.330 4.810 4.480 0.000 0.000 0.331 198 M C -1.635 174.816 176.300 0.251 0.000 1.004 198 M CA -0.354 55.064 55.300 0.198 0.000 0.952 198 M CB 1.084 33.758 32.600 0.123 0.000 1.511 198 M HN 0.220 nan 8.290 nan 0.000 0.422 199 D N 6.428 127.004 120.400 0.294 0.000 2.422 199 D HA 0.203 4.843 4.640 0.000 0.000 0.227 199 D C 1.152 177.643 176.300 0.318 0.000 1.190 199 D CA 0.178 54.366 54.000 0.314 0.000 0.905 199 D CB 0.581 41.573 40.800 0.320 0.000 1.034 199 D HN 0.718 nan 8.370 nan 0.000 0.507 200 I N 0.673 121.436 120.570 0.321 0.000 2.202 200 I HA -0.083 4.087 4.170 0.000 0.000 0.242 200 I C 1.002 177.420 176.117 0.501 0.000 1.091 200 I CA 0.927 62.429 61.300 0.337 0.000 1.368 200 I CB 0.282 38.424 38.000 0.237 0.000 1.058 200 I HN 0.373 nan 8.210 nan 0.000 0.410 201 W N 2.155 123.630 121.300 0.293 0.000 2.968 201 W HA 0.431 5.091 4.660 0.000 0.000 0.337 201 W C -1.613 175.130 176.519 0.374 0.000 1.060 201 W CA -0.566 57.002 57.345 0.371 0.000 1.240 201 W CB 1.528 31.271 29.460 0.472 0.000 1.370 201 W HN -0.051 nan 8.180 nan 0.000 0.459 202 E N 4.454 124.678 120.200 0.041 0.000 2.279 202 E HA 0.634 4.984 4.350 0.000 0.000 0.252 202 E C -0.657 175.707 176.600 -0.394 0.000 0.894 202 E CA -0.307 56.071 56.400 -0.036 0.000 0.785 202 E CB 1.735 31.609 29.700 0.291 0.000 1.237 202 E HN 0.469 nan 8.360 nan 0.000 0.418 203 A N 3.198 125.627 122.820 -0.651 0.000 2.599 203 A HA 0.727 5.047 4.320 0.000 0.000 0.290 203 A C -1.298 176.106 177.584 -0.300 0.000 1.101 203 A CA -0.873 50.783 52.037 -0.636 0.000 0.674 203 A CB 1.508 19.655 19.000 -1.420 0.000 1.277 203 A HN 0.631 nan 8.150 nan 0.000 0.419 204 N N -1.691 116.930 118.700 -0.131 0.000 3.479 204 N HA 0.435 5.175 4.740 0.000 0.000 0.336 204 N C 0.402 176.009 175.510 0.163 0.000 1.623 204 N CA 0.136 53.190 53.050 0.008 0.000 0.759 204 N CB 0.477 38.916 38.487 -0.079 0.000 2.016 204 N HN 0.736 nan 8.380 nan 0.000 0.637 205 S N -1.909 113.858 115.700 0.112 0.000 2.603 205 S HA 0.154 4.624 4.470 0.000 0.000 0.220 205 S C 0.708 175.312 174.600 0.006 0.000 0.967 205 S CA -0.037 58.214 58.200 0.085 0.000 0.920 205 S CB -0.297 62.918 63.200 0.025 0.000 0.773 205 S HN 0.446 nan 8.310 nan 0.000 0.529 206 R N 0.988 121.525 120.500 0.060 0.000 2.257 206 R HA 0.567 4.907 4.340 0.000 0.000 0.195 206 R C 0.541 176.928 176.300 0.146 0.000 0.921 206 R CA 0.802 56.908 56.100 0.009 0.000 1.069 206 R CB -0.294 29.962 30.300 -0.074 0.000 1.115 206 R HN 0.456 nan 8.270 nan 0.000 0.571 207 A N 0.207 123.110 122.820 0.138 0.000 2.572 207 A HA 0.645 4.965 4.320 0.000 0.000 0.295 207 A C -1.204 176.227 177.584 -0.255 0.000 1.072 207 A CA -0.437 51.608 52.037 0.013 0.000 0.691 207 A CB 2.002 20.946 19.000 -0.094 0.000 1.291 207 A HN -0.020 nan 8.150 nan 0.000 0.404 208 S N 0.009 115.449 115.700 -0.433 0.000 2.672 208 S HA 0.618 5.088 4.470 0.000 0.000 0.291 208 S C -1.321 173.232 174.600 -0.079 0.000 1.145 208 S CA -0.346 57.569 58.200 -0.476 0.000 1.013 208 S CB 0.733 63.401 63.200 -0.888 0.000 1.017 208 S HN 1.147 nan 8.310 nan 0.000 0.487 209 H N 2.586 121.604 119.070 -0.086 0.000 2.572 209 H HA 0.801 5.357 4.556 0.000 0.000 0.359 209 H C -1.378 174.079 175.328 0.214 0.000 1.134 209 H CA -0.546 55.567 56.048 0.107 0.000 1.187 209 H CB 1.637 31.488 29.762 0.149 0.000 1.597 209 H HN 0.462 nan 8.280 nan 0.000 0.524 210 V N 2.961 122.834 119.914 -0.068 0.000 2.709 210 V HA 0.836 4.956 4.120 0.000 0.000 0.308 210 V C -0.848 175.169 176.094 -0.128 0.000 1.062 210 V CA -0.181 62.155 62.300 0.060 0.000 0.901 210 V CB 1.455 33.374 31.823 0.160 0.000 1.003 210 V HN 1.031 nan 8.190 nan 0.000 0.425 211 A N 5.895 128.731 122.820 0.027 0.000 2.518 211 A HA 0.803 5.123 4.320 0.000 0.000 0.295 211 A C -3.270 174.371 177.584 0.094 0.000 1.052 211 A CA -1.111 50.914 52.037 -0.020 0.000 0.824 211 A CB 1.957 20.938 19.000 -0.032 0.000 1.325 211 A HN 0.519 nan 8.150 nan 0.000 0.394 212 P HA 0.398 nan 4.420 nan 0.000 0.279 212 P C -1.075 176.299 177.300 0.124 0.000 1.239 212 P CA 0.265 63.468 63.100 0.172 0.000 0.789 212 P CB 0.515 32.368 31.700 0.254 0.000 0.933 213 H N 0.554 119.731 119.070 0.178 0.000 2.906 213 H HA 0.251 4.807 4.556 0.000 0.000 0.324 213 H C 0.179 175.568 175.328 0.101 0.000 0.973 213 H CA -0.473 55.664 56.048 0.148 0.000 1.321 213 H CB 1.575 31.359 29.762 0.036 0.000 1.535 213 H HN 0.375 nan 8.280 nan 0.000 0.518 214 T N 0.188 114.850 114.554 0.180 0.000 2.918 214 T HA 0.515 4.865 4.350 0.000 0.000 0.283 214 T C 0.456 175.141 174.700 -0.025 0.000 1.001 214 T CA -0.539 61.568 62.100 0.012 0.000 1.041 214 T CB 1.046 69.820 68.868 -0.158 0.000 1.028 214 T HN 0.499 nan 8.240 nan 0.000 0.511 215 c N 2.629 121.193 118.600 -0.061 0.000 2.712 215 c HA 0.540 5.110 4.570 0.000 0.000 0.308 215 c C 1.071 175.093 174.090 -0.113 0.000 1.201 215 c CA -1.007 55.268 56.329 -0.090 0.000 1.554 215 c CB 1.280 43.739 42.510 -0.085 0.000 2.117 215 c HN 1.073 nan 8.230 nan 0.000 0.480 216 N N 0.690 119.305 118.700 -0.142 0.000 2.375 216 N HA 0.070 4.810 4.740 0.000 0.000 0.220 216 N C -0.269 175.140 175.510 -0.170 0.000 1.170 216 N CA 0.200 53.163 53.050 -0.145 0.000 0.833 216 N CB -0.057 38.345 38.487 -0.141 0.000 1.069 216 N HN 0.481 nan 8.380 nan 0.000 0.479 217 K N 0.344 120.643 120.400 -0.168 0.000 2.385 217 K HA 0.390 4.710 4.320 0.000 0.000 0.248 217 K C -0.424 176.133 176.600 -0.072 0.000 0.955 217 K CA -0.514 55.677 56.287 -0.159 0.000 0.816 217 K CB 2.343 34.682 32.500 -0.269 0.000 1.250 217 K HN 0.077 nan 8.250 nan 0.000 0.434 218 K N 0.551 120.932 120.400 -0.032 0.000 2.156 218 K HA 0.535 4.855 4.320 0.000 0.000 0.271 218 K C 0.399 177.006 176.600 0.012 0.000 0.995 218 K CA -0.212 56.066 56.287 -0.015 0.000 0.890 218 K CB 1.247 33.741 32.500 -0.009 0.000 1.073 218 K HN 0.826 nan 8.250 nan 0.000 0.454 219 G N 1.813 110.612 108.800 -0.002 0.000 2.697 219 G HA2 -0.292 3.668 3.960 0.000 0.000 0.240 219 G HA3 -0.292 3.668 3.960 0.000 0.000 0.240 219 G C -0.682 174.233 174.900 0.026 0.000 1.346 219 G CA -0.688 44.418 45.100 0.010 0.000 0.887 219 G HN 0.597 nan 8.290 nan 0.000 0.569 220 L N 0.412 121.655 121.223 0.034 0.000 2.360 220 L HA 0.635 4.975 4.340 0.000 0.000 0.276 220 L C -0.121 176.797 176.870 0.080 0.000 1.121 220 L CA -0.845 54.011 54.840 0.028 0.000 0.845 220 L CB 0.379 42.442 42.059 0.006 0.000 1.143 220 L HN 0.723 nan 8.230 nan 0.000 0.452 221 Y N 5.354 125.628 120.300 -0.044 0.000 2.364 221 Y HA 0.477 5.027 4.550 0.000 0.000 0.340 221 Y C -1.057 174.820 175.900 -0.038 0.000 0.975 221 Y CA -0.905 57.173 58.100 -0.036 0.000 1.089 221 Y CB 1.348 39.784 38.460 -0.041 0.000 1.192 221 Y HN 0.462 nan 8.280 nan 0.000 0.454 222 L N 7.532 128.363 121.223 -0.654 0.000 2.295 222 L HA 0.308 4.648 4.340 0.000 0.000 0.288 222 L C -0.033 176.484 176.870 -0.588 0.000 1.079 222 L CA -0.594 53.971 54.840 -0.458 0.000 0.830 222 L CB -0.049 41.812 42.059 -0.330 0.000 1.200 222 L HN 0.818 nan 8.230 nan 0.000 0.438 223 c N 1.215 119.690 118.600 -0.208 0.000 2.382 223 c HA 0.816 5.386 4.570 0.000 0.000 0.363 223 c C 0.071 174.143 174.090 -0.030 0.000 1.213 223 c CA -0.634 55.698 56.329 0.005 0.000 2.363 223 c CB 1.254 43.842 42.510 0.130 0.000 2.397 223 c HN 0.782 nan 8.230 nan 0.000 0.573 224 E N -0.228 119.983 120.200 0.017 0.000 2.340 224 E HA 0.582 4.932 4.350 0.000 0.000 0.273 224 E C 0.613 177.226 176.600 0.021 0.000 0.891 224 E CA 0.876 57.276 56.400 -0.001 0.000 0.757 224 E CB 1.536 31.225 29.700 -0.018 0.000 1.231 224 E HN 1.805 nan 8.360 nan 0.000 0.439 225 G N 3.565 112.371 108.800 0.010 0.000 2.622 225 G HA2 -0.363 3.597 3.960 0.000 0.000 0.307 225 G HA3 -0.363 3.597 3.960 0.000 0.000 0.307 225 G C 0.845 175.761 174.900 0.027 0.000 1.226 225 G CA 0.522 45.632 45.100 0.017 0.000 0.997 225 G HN 0.588 nan 8.290 nan 0.000 0.551 226 E N 1.284 121.502 120.200 0.031 0.000 2.347 226 E HA -0.039 4.311 4.350 0.000 0.000 0.196 226 E C 2.466 179.087 176.600 0.036 0.000 1.008 226 E CA 1.118 57.539 56.400 0.036 0.000 0.852 226 E CB -0.142 29.579 29.700 0.034 0.000 0.783 226 E HN 0.744 nan 8.360 nan 0.000 0.505 227 E N -0.340 119.887 120.200 0.044 0.000 2.204 227 E HA -0.164 4.186 4.350 0.000 0.000 0.195 227 E C 1.863 178.487 176.600 0.040 0.000 0.990 227 E CA 1.030 57.461 56.400 0.052 0.000 0.821 227 E CB -0.050 29.724 29.700 0.123 0.000 0.750 227 E HN 0.261 nan 8.360 nan 0.000 0.477 228 c N 0.597 119.218 118.600 0.035 0.000 2.539 228 c HA 0.304 4.875 4.570 0.000 0.000 0.268 228 c C 1.450 175.542 174.090 0.005 0.000 1.395 228 c CA -0.461 55.875 56.329 0.012 0.000 1.757 228 c CB -0.996 41.519 42.510 0.009 0.000 1.851 228 c HN 0.338 nan 8.230 nan 0.000 0.545 229 A N 0.005 122.843 122.820 0.030 0.000 2.257 229 A HA 0.511 4.831 4.320 0.000 0.000 0.290 229 A C 0.895 178.523 177.584 0.074 0.000 1.201 229 A CA -0.371 51.706 52.037 0.066 0.000 0.863 229 A CB -0.211 18.840 19.000 0.085 0.000 1.256 229 A HN 0.293 nan 8.150 nan 0.000 0.506 230 F N -0.319 119.633 119.950 0.003 0.000 2.120 230 F HA -0.150 4.377 4.527 0.000 0.000 0.300 230 F C 1.739 177.540 175.800 0.002 0.000 1.095 230 F CA 2.339 60.341 58.000 0.004 0.000 1.249 230 F CB 0.266 39.273 39.000 0.011 0.000 0.995 230 F HN 0.538 nan 8.300 nan 0.000 0.480 231 E N 0.486 120.816 120.200 0.217 0.000 2.368 231 E HA 0.167 4.517 4.350 0.000 0.000 0.188 231 E C 1.050 177.665 176.600 0.024 0.000 1.061 231 E CA 0.407 56.880 56.400 0.122 0.000 0.933 231 E CB -0.383 29.401 29.700 0.140 0.000 1.091 231 E HN 0.450 nan 8.360 nan 0.000 0.458 232 G N 0.506 109.296 108.800 -0.017 0.000 2.714 232 G HA2 0.150 4.110 3.960 0.000 0.000 0.197 232 G HA3 0.150 4.110 3.960 0.000 0.000 0.197 232 G C 1.095 175.949 174.900 -0.077 0.000 1.449 232 G CA 0.142 45.222 45.100 -0.032 0.000 1.065 232 G HN 0.114 nan 8.290 nan 0.000 0.575 233 V N -3.032 116.828 119.914 -0.089 0.000 3.380 233 V HA 0.236 4.356 4.120 0.000 0.000 0.268 233 V C 0.469 176.485 176.094 -0.131 0.000 1.168 233 V CA -0.257 61.959 62.300 -0.140 0.000 1.156 233 V CB -1.459 30.230 31.823 -0.224 0.000 0.785 233 V HN 0.387 nan 8.190 nan 0.000 0.487 234 c N 0.658 119.187 118.600 -0.120 0.000 2.802 234 c HA 0.592 5.162 4.570 0.000 0.000 0.307 234 c C -0.388 173.616 174.090 -0.142 0.000 1.222 234 c CA -0.661 55.601 56.329 -0.112 0.000 1.580 234 c CB 1.510 43.956 42.510 -0.106 0.000 2.119 234 c HN 0.601 nan 8.230 nan 0.000 0.479 235 D N 1.265 121.615 120.400 -0.082 0.000 2.393 235 D HA 0.197 4.837 4.640 0.000 0.000 0.232 235 D C 0.948 177.263 176.300 0.026 0.000 1.192 235 D CA 0.159 54.110 54.000 -0.082 0.000 0.882 235 D CB 0.560 41.371 40.800 0.018 0.000 1.038 235 D HN 0.436 nan 8.370 nan 0.000 0.499 236 K N 2.442 122.754 120.400 -0.146 0.000 2.057 236 K HA -0.099 4.221 4.320 0.000 0.000 0.206 236 K C 1.128 177.784 176.600 0.094 0.000 1.050 236 K CA 0.866 57.114 56.287 -0.065 0.000 0.935 236 K CB 0.113 32.531 32.500 -0.136 0.000 0.715 236 K HN 0.341 nan 8.250 nan 0.000 0.439 237 N N -0.225 118.482 118.700 0.010 0.000 2.333 237 N HA -0.002 4.738 4.740 0.000 0.000 0.178 237 N C 0.647 176.066 175.510 -0.151 0.000 1.018 237 N CA 1.058 54.118 53.050 0.018 0.000 0.882 237 N CB 0.111 38.641 38.487 0.071 0.000 0.984 237 N HN 0.301 nan 8.380 nan 0.000 0.434 238 G N 0.044 108.640 108.800 -0.340 0.000 2.814 238 G HA2 -0.253 3.707 3.960 0.000 0.000 0.677 238 G HA3 -0.253 3.707 3.960 0.000 0.000 0.677 238 G C -0.354 174.309 174.900 -0.395 0.000 1.429 238 G CA -0.309 44.324 45.100 -0.779 0.000 0.868 238 G HN 0.453 nan 8.290 nan 0.000 0.553 239 c N 2.645 120.930 118.600 -0.525 0.000 2.168 239 c HA 0.740 5.310 4.570 0.000 0.000 0.333 239 c C 1.318 175.307 174.090 -0.167 0.000 1.106 239 c CA 0.495 56.560 56.329 -0.439 0.000 1.574 239 c CB -1.274 40.691 42.510 -0.908 0.000 2.055 239 c HN 1.680 nan 8.230 nan 0.000 0.473 240 G N 5.270 114.069 108.800 -0.002 0.000 2.467 240 G HA2 0.392 4.352 3.960 0.000 0.000 0.257 240 G HA3 0.392 4.352 3.960 0.000 0.000 0.257 240 G C -0.893 174.173 174.900 0.276 0.000 1.227 240 G CA -0.312 44.816 45.100 0.047 0.000 0.835 240 G HN 0.906 nan 8.290 nan 0.000 0.556 241 W N 3.879 125.107 121.300 -0.119 0.000 2.587 241 W HA 0.485 5.145 4.660 0.000 0.000 0.324 241 W C -1.431 175.117 176.519 0.047 0.000 1.008 241 W CA -0.872 56.477 57.345 0.007 0.000 1.265 241 W CB 1.762 31.149 29.460 -0.122 0.000 1.328 241 W HN 0.506 nan 8.180 nan 0.000 0.432 242 N N 4.591 123.195 118.700 -0.160 0.000 2.425 242 N HA 0.062 4.803 4.740 0.000 0.000 0.289 242 N C 0.829 176.097 175.510 -0.402 0.000 1.074 242 N CA -0.227 52.745 53.050 -0.130 0.000 0.905 242 N CB 1.097 39.651 38.487 0.111 0.000 1.586 242 N HN 0.584 nan 8.380 nan 0.000 0.490 243 N N 2.791 121.067 118.700 -0.705 0.000 2.094 243 N HA -0.247 4.493 4.740 0.000 0.000 0.191 243 N C 0.889 176.017 175.510 -0.637 0.000 1.023 243 N CA 1.622 53.922 53.050 -1.250 0.000 0.857 243 N CB -0.504 37.119 38.487 -1.440 0.000 1.013 243 N HN 0.571 nan 8.380 nan 0.000 0.426 244 Y N 1.388 121.499 120.300 -0.315 0.000 2.224 244 Y HA 0.005 4.556 4.550 0.000 0.000 0.289 244 Y C 2.733 178.549 175.900 -0.141 0.000 1.146 244 Y CA 1.193 59.186 58.100 -0.179 0.000 1.182 244 Y CB -0.179 38.216 38.460 -0.108 0.000 0.983 244 Y HN 0.049 nan 8.280 nan 0.000 0.524 245 R N -0.117 120.405 120.500 0.037 0.000 2.237 245 R HA -0.056 4.284 4.340 0.000 0.000 0.219 245 R C 1.281 177.586 176.300 0.008 0.000 1.080 245 R CA 1.377 57.502 56.100 0.041 0.000 0.995 245 R CB -0.341 30.010 30.300 0.085 0.000 0.875 245 R HN 0.354 nan 8.270 nan 0.000 0.462 246 V N -2.047 117.822 119.914 -0.074 0.000 3.121 246 V HA 0.267 4.387 4.120 0.000 0.000 0.344 246 V C 0.069 176.121 176.094 -0.070 0.000 1.390 246 V CA -0.320 61.958 62.300 -0.036 0.000 1.177 246 V CB -0.231 31.576 31.823 -0.026 0.000 1.163 246 V HN 0.308 nan 8.190 nan 0.000 0.484 247 N N -0.109 118.540 118.700 -0.084 0.000 2.776 247 N HA -0.162 4.578 4.740 0.000 0.000 0.249 247 N C -0.578 174.856 175.510 -0.126 0.000 1.111 247 N CA 1.035 54.044 53.050 -0.068 0.000 0.711 247 N CB -1.492 36.989 38.487 -0.010 0.000 1.065 247 N HN 0.553 nan 8.380 nan 0.000 0.556 248 V N 1.452 121.203 119.914 -0.273 0.000 2.304 248 V HA 0.353 4.473 4.120 0.000 0.000 0.278 248 V C 1.452 177.292 176.094 -0.423 0.000 1.018 248 V CA 0.160 62.274 62.300 -0.310 0.000 0.814 248 V CB 1.087 32.652 31.823 -0.429 0.000 1.021 248 V HN 0.470 nan 8.190 nan 0.000 0.440 249 T N -1.333 113.048 114.554 -0.289 0.000 3.069 249 T HA 0.025 4.375 4.350 0.000 0.000 0.252 249 T C 0.731 175.325 174.700 -0.176 0.000 1.053 249 T CA 0.516 62.397 62.100 -0.366 0.000 0.964 249 T CB -0.041 68.780 68.868 -0.077 0.000 1.005 249 T HN 0.648 nan 8.240 nan 0.000 0.532 250 D N -0.511 119.833 120.400 -0.093 0.000 2.462 250 D HA 0.065 4.705 4.640 0.000 0.000 0.221 250 D C 0.961 177.341 176.300 0.134 0.000 1.173 250 D CA -0.609 53.374 54.000 -0.029 0.000 0.831 250 D CB -0.589 40.128 40.800 -0.138 0.000 1.001 250 D HN 0.364 nan 8.370 nan 0.000 0.499 251 Y N 0.778 121.060 120.300 -0.029 0.000 2.286 251 Y HA 0.099 4.649 4.550 0.000 0.000 0.293 251 Y C -0.317 175.644 175.900 0.101 0.000 1.124 251 Y CA 0.663 58.774 58.100 0.018 0.000 1.178 251 Y CB 0.239 38.634 38.460 -0.109 0.000 1.010 251 Y HN 0.014 nan 8.280 nan 0.000 0.536 252 Y N 0.231 120.531 120.300 -0.001 0.000 2.354 252 Y HA 0.584 5.135 4.550 0.000 0.000 0.330 252 Y C -0.285 175.279 175.900 -0.561 0.000 1.011 252 Y CA -0.400 57.543 58.100 -0.262 0.000 1.099 252 Y CB 1.365 39.741 38.460 -0.139 0.000 1.179 252 Y HN 0.116 nan 8.280 nan 0.000 0.442 253 G N 4.321 112.385 108.800 -1.226 0.000 2.349 253 G HA2 0.264 4.224 3.960 0.000 0.000 0.294 253 G HA3 0.264 4.224 3.960 0.000 0.000 0.294 253 G C -1.880 172.353 174.900 -1.112 0.000 1.380 253 G CA -1.394 42.675 45.100 -1.719 0.000 0.811 253 G HN 0.562 nan 8.290 nan 0.000 0.519 254 R N 0.235 120.334 120.500 -0.667 0.000 2.248 254 R HA 0.532 4.872 4.340 0.000 0.000 0.337 254 R C 0.463 176.790 176.300 0.045 0.000 1.085 254 R CA 1.031 57.002 56.100 -0.215 0.000 0.934 254 R CB 0.403 30.638 30.300 -0.109 0.000 1.034 254 R HN 1.617 nan 8.270 nan 0.000 0.465 255 G N 1.599 110.452 108.800 0.088 0.000 2.375 255 G HA2 -0.137 3.823 3.960 0.000 0.000 0.663 255 G HA3 -0.137 3.823 3.960 0.000 0.000 0.663 255 G C 0.159 175.160 174.900 0.167 0.000 1.391 255 G CA -0.931 44.267 45.100 0.163 0.000 0.949 255 G HN 0.454 nan 8.290 nan 0.000 0.646 256 E N 0.400 120.639 120.200 0.064 0.000 2.267 256 E HA -0.164 4.186 4.350 0.000 0.000 0.197 256 E C 2.199 178.783 176.600 -0.027 0.000 0.998 256 E CA 1.519 57.928 56.400 0.014 0.000 0.830 256 E CB 0.057 29.755 29.700 -0.004 0.000 0.751 256 E HN 0.823 nan 8.360 nan 0.000 0.491 257 E N 0.295 120.444 120.200 -0.085 0.000 2.511 257 E HA -0.065 4.285 4.350 0.000 0.000 0.196 257 E C 0.034 176.403 176.600 -0.385 0.000 1.066 257 E CA 0.095 56.345 56.400 -0.251 0.000 0.871 257 E CB -0.238 29.241 29.700 -0.369 0.000 0.863 257 E HN 0.091 nan 8.360 nan 0.000 0.520 258 F N 1.424 121.307 119.950 -0.113 0.000 2.425 258 F HA 0.337 4.865 4.527 0.000 0.000 0.331 258 F C 1.623 177.297 175.800 -0.211 0.000 1.085 258 F CA -0.958 56.947 58.000 -0.158 0.000 1.028 258 F CB 1.624 40.504 39.000 -0.200 0.000 1.177 258 F HN -0.331 nan 8.300 nan 0.000 0.487 259 K N 0.725 121.074 120.400 -0.085 0.000 2.057 259 K HA -0.010 4.310 4.320 0.000 0.000 0.207 259 K C -0.005 176.401 176.600 -0.322 0.000 1.049 259 K CA 1.037 57.198 56.287 -0.210 0.000 0.931 259 K CB -0.045 32.283 32.500 -0.288 0.000 0.714 259 K HN 0.245 nan 8.250 nan 0.000 0.440 260 V N 2.846 122.461 119.914 -0.498 0.000 2.333 260 V HA 0.093 4.213 4.120 0.000 0.000 0.274 260 V C -0.497 175.251 176.094 -0.576 0.000 1.028 260 V CA -1.014 60.908 62.300 -0.631 0.000 0.851 260 V CB 1.025 32.271 31.823 -0.962 0.000 1.000 260 V HN 0.196 nan 8.190 nan 0.000 0.456 261 N N 3.491 121.956 118.700 -0.392 0.000 2.420 261 N HA 0.116 4.856 4.740 0.000 0.000 0.249 261 N C 1.163 176.504 175.510 -0.281 0.000 1.033 261 N CA -0.010 52.881 53.050 -0.264 0.000 0.944 261 N CB 1.673 40.103 38.487 -0.096 0.000 1.113 261 N HN 0.731 nan 8.380 nan 0.000 0.502 262 T N 1.087 115.424 114.554 -0.362 0.000 3.160 262 T HA 0.002 4.352 4.350 0.000 0.000 0.257 262 T C 1.367 176.072 174.700 0.008 0.000 1.147 262 T CA 0.115 62.129 62.100 -0.143 0.000 1.064 262 T CB -0.094 68.619 68.868 -0.259 0.000 0.949 262 T HN 0.272 nan 8.240 nan 0.000 0.526 263 L N 0.201 121.413 121.223 -0.018 0.000 2.492 263 L HA 0.437 4.777 4.340 0.000 0.000 0.223 263 L C 0.800 177.701 176.870 0.051 0.000 1.132 263 L CA 0.944 55.794 54.840 0.017 0.000 0.850 263 L CB -0.586 41.478 42.059 0.007 0.000 0.966 263 L HN 0.316 nan 8.230 nan 0.000 0.454 264 K N -1.164 119.287 120.400 0.086 0.000 2.444 264 K HA 0.472 4.792 4.320 0.000 0.000 0.252 264 K C -2.529 174.194 176.600 0.206 0.000 0.993 264 K CA -2.020 54.332 56.287 0.108 0.000 0.847 264 K CB 1.591 34.140 32.500 0.082 0.000 1.340 264 K HN -0.349 nan 8.250 nan 0.000 0.446 265 P HA 0.108 nan 4.420 nan 0.000 0.269 265 P C -1.099 176.324 177.300 0.205 0.000 1.215 265 P CA 0.007 63.150 63.100 0.072 0.000 0.780 265 P CB 0.224 31.931 31.700 0.012 0.000 0.898 266 F N -2.687 117.280 119.950 0.029 0.000 2.779 266 F HA 0.683 5.210 4.527 0.000 0.000 0.316 266 F C -1.089 174.706 175.800 -0.009 0.000 1.164 266 F CA -0.969 57.047 58.000 0.028 0.000 0.924 266 F CB 0.519 39.551 39.000 0.053 0.000 1.348 266 F HN 0.000 nan 8.300 nan 0.000 0.467 267 T N 1.551 116.212 114.554 0.179 0.000 2.829 267 T HA 0.666 5.016 4.350 0.000 0.000 0.280 267 T C -1.143 173.523 174.700 -0.057 0.000 0.999 267 T CA -0.609 61.457 62.100 -0.055 0.000 0.983 267 T CB 1.775 70.623 68.868 -0.034 0.000 0.968 267 T HN 0.578 nan 8.240 nan 0.000 0.446 268 V N 3.832 123.468 119.914 -0.463 0.000 2.409 268 V HA 0.517 4.637 4.120 0.000 0.000 0.291 268 V C -0.244 175.480 176.094 -0.616 0.000 1.020 268 V CA -0.724 61.227 62.300 -0.581 0.000 0.848 268 V CB 1.615 32.903 31.823 -0.892 0.000 0.990 268 V HN 0.694 nan 8.190 nan 0.000 0.430 269 V N 3.795 123.272 119.914 -0.727 0.000 2.513 269 V HA 0.681 4.801 4.120 0.000 0.000 0.299 269 V C 0.053 175.763 176.094 -0.640 0.000 1.035 269 V CA -0.278 61.589 62.300 -0.721 0.000 0.889 269 V CB 2.232 33.270 31.823 -1.307 0.000 0.988 269 V HN 0.943 nan 8.190 nan 0.000 0.440 270 T N 4.496 118.866 114.554 -0.306 0.000 2.937 270 T HA 0.479 4.829 4.350 0.000 0.000 0.297 270 T C -0.800 173.746 174.700 -0.257 0.000 0.991 270 T CA -0.591 61.322 62.100 -0.312 0.000 0.990 270 T CB 1.453 70.236 68.868 -0.141 0.000 0.991 270 T HN 0.679 nan 8.240 nan 0.000 0.440 271 Q N 1.709 121.311 119.800 -0.331 0.000 2.312 271 Q HA 0.547 4.887 4.340 0.000 0.000 0.263 271 Q C -1.214 174.603 176.000 -0.303 0.000 0.995 271 Q CA -0.721 55.016 55.803 -0.109 0.000 0.853 271 Q CB 1.982 30.775 28.738 0.093 0.000 1.300 271 Q HN 0.578 nan 8.270 nan 0.000 0.448 272 F N 2.580 122.586 119.950 0.093 0.000 2.307 272 F HA 0.316 4.843 4.527 0.000 0.000 0.369 272 F C -0.446 175.374 175.800 0.033 0.000 1.076 272 F CA -0.574 57.462 58.000 0.060 0.000 1.149 272 F CB 0.541 39.595 39.000 0.090 0.000 1.410 272 F HN 0.247 nan 8.300 nan 0.000 0.481 273 L N 3.701 124.981 121.223 0.095 0.000 2.315 273 L HA 0.564 4.904 4.340 0.000 0.000 0.283 273 L C 0.514 177.407 176.870 0.039 0.000 1.089 273 L CA -0.317 54.550 54.840 0.045 0.000 0.833 273 L CB 0.376 42.432 42.059 -0.004 0.000 1.170 273 L HN 0.601 nan 8.230 nan 0.000 0.442 274 A N 3.323 126.157 122.820 0.022 0.000 2.288 274 A HA 0.676 4.996 4.320 0.000 0.000 0.328 274 A C -0.274 177.308 177.584 -0.004 0.000 1.123 274 A CA -0.796 51.250 52.037 0.015 0.000 0.861 274 A CB 0.942 19.947 19.000 0.008 0.000 1.272 274 A HN 0.763 nan 8.150 nan 0.000 0.490 275 N N -0.393 118.306 118.700 -0.001 0.000 2.418 275 N HA 0.248 4.988 4.740 0.000 0.000 0.283 275 N C 0.467 175.972 175.510 -0.009 0.000 1.267 275 N CA -0.451 52.596 53.050 -0.005 0.000 0.975 275 N CB 0.295 38.782 38.487 -0.001 0.000 1.167 275 N HN 0.576 nan 8.380 nan 0.000 0.581 276 R N -0.908 119.587 120.500 -0.008 0.000 2.148 276 R HA 0.086 4.426 4.340 0.000 0.000 0.227 276 R C 1.463 177.760 176.300 -0.006 0.000 1.103 276 R CA 0.893 56.987 56.100 -0.009 0.000 0.983 276 R CB -0.131 30.164 30.300 -0.007 0.000 0.874 276 R HN 0.515 nan 8.270 nan 0.000 0.451 277 R N -0.576 119.923 120.500 -0.002 0.000 2.339 277 R HA 0.006 4.346 4.340 0.000 0.000 0.199 277 R C 0.918 177.220 176.300 0.004 0.000 1.018 277 R CA 0.659 56.760 56.100 0.001 0.000 1.036 277 R CB 0.290 30.591 30.300 0.002 0.000 0.899 277 R HN 0.408 nan 8.270 nan 0.000 0.473 278 G N 0.709 109.511 108.800 0.003 0.000 2.157 278 G HA2 -0.226 3.734 3.960 0.000 0.000 0.248 278 G HA3 -0.226 3.734 3.960 0.000 0.000 0.248 278 G C -0.340 174.571 174.900 0.018 0.000 0.979 278 G CA -0.256 44.850 45.100 0.010 0.000 0.650 278 G HN 0.055 nan 8.290 nan 0.000 0.529 279 K N 0.178 120.587 120.400 0.015 0.000 2.156 279 K HA 0.583 4.903 4.320 0.000 0.000 0.271 279 K C 0.274 176.891 176.600 0.028 0.000 0.995 279 K CA -1.211 55.087 56.287 0.019 0.000 0.890 279 K CB 1.909 34.416 32.500 0.011 0.000 1.073 279 K HN 0.255 nan 8.250 nan 0.000 0.454 280 L N 2.693 123.942 121.223 0.044 0.000 2.455 280 L HA -0.014 4.326 4.340 0.000 0.000 0.272 280 L C 0.973 177.874 176.870 0.051 0.000 1.174 280 L CA 1.186 56.066 54.840 0.068 0.000 0.869 280 L CB 0.196 42.317 42.059 0.102 0.000 1.130 280 L HN 0.679 nan 8.230 nan 0.000 0.474 281 E N 3.317 123.542 120.200 0.041 0.000 2.357 281 E HA 0.192 4.542 4.350 0.000 0.000 0.202 281 E C -0.259 176.345 176.600 0.007 0.000 0.855 281 E CA 0.064 56.478 56.400 0.023 0.000 1.048 281 E CB 0.718 30.420 29.700 0.004 0.000 1.037 281 E HN 0.544 nan 8.360 nan 0.000 0.499 282 K N 0.834 121.223 120.400 -0.018 0.000 2.482 282 K HA 0.562 4.882 4.320 0.000 0.000 0.257 282 K C -0.863 175.669 176.600 -0.112 0.000 0.969 282 K CA -0.609 55.625 56.287 -0.088 0.000 0.842 282 K CB 2.687 35.104 32.500 -0.138 0.000 1.359 282 K HN -0.089 nan 8.250 nan 0.000 0.441 283 I N 1.237 121.671 120.570 -0.227 0.000 2.436 283 I HA 0.240 4.410 4.170 0.000 0.000 0.289 283 I C -0.463 175.421 176.117 -0.389 0.000 1.010 283 I CA -0.625 60.475 61.300 -0.334 0.000 1.098 283 I CB 1.710 39.496 38.000 -0.356 0.000 1.266 283 I HN 0.492 nan 8.210 nan 0.000 0.434 284 H N 6.150 124.948 119.070 -0.452 0.000 2.505 284 H HA 0.586 5.142 4.556 0.000 0.000 0.338 284 H C -1.115 174.007 175.328 -0.344 0.000 1.057 284 H CA -1.047 54.766 56.048 -0.392 0.000 1.202 284 H CB 1.619 31.257 29.762 -0.207 0.000 1.466 284 H HN 0.519 nan 8.280 nan 0.000 0.499 285 R N 5.397 125.638 120.500 -0.431 0.000 2.437 285 R HA 0.316 4.656 4.340 0.000 0.000 0.310 285 R C -1.890 174.157 176.300 -0.422 0.000 0.955 285 R CA -0.512 55.309 56.100 -0.464 0.000 0.851 285 R CB 0.071 30.244 30.300 -0.212 0.000 1.161 285 R HN 0.446 nan 8.270 nan 0.000 0.446 286 F N 1.195 120.775 119.950 -0.617 0.000 2.643 286 F HA 0.657 5.184 4.527 0.000 0.000 0.314 286 F C -1.597 173.901 175.800 -0.503 0.000 1.096 286 F CA -1.357 56.405 58.000 -0.398 0.000 0.953 286 F CB 1.039 39.843 39.000 -0.328 0.000 1.345 286 F HN 0.333 nan 8.300 nan 0.000 0.468 287 Y N 0.097 120.494 120.300 0.161 0.000 2.621 287 Y HA 0.786 5.336 4.550 0.000 0.000 0.334 287 Y C -0.696 175.253 175.900 0.082 0.000 1.074 287 Y CA -1.511 56.628 58.100 0.066 0.000 1.149 287 Y CB 2.114 40.640 38.460 0.110 0.000 1.302 287 Y HN 0.538 nan 8.280 nan 0.000 0.501 288 V N 1.538 121.577 119.914 0.208 0.000 2.577 288 V HA 0.484 4.604 4.120 0.000 0.000 0.303 288 V C -1.019 175.180 176.094 0.176 0.000 1.042 288 V CA -0.791 61.601 62.300 0.153 0.000 0.872 288 V CB 1.628 33.510 31.823 0.097 0.000 0.998 288 V HN 0.760 nan 8.190 nan 0.000 0.423 289 Q N 2.452 122.332 119.800 0.132 0.000 2.315 289 Q HA 0.400 4.740 4.340 0.000 0.000 0.273 289 Q C -0.899 175.148 176.000 0.078 0.000 1.053 289 Q CA -0.531 55.344 55.803 0.121 0.000 0.817 289 Q CB 1.769 30.556 28.738 0.082 0.000 1.326 289 Q HN 0.779 nan 8.270 nan 0.000 0.423 290 D N 2.979 123.423 120.400 0.073 0.000 2.751 290 D HA -0.214 4.426 4.640 0.000 0.000 0.233 290 D C 0.597 176.928 176.300 0.051 0.000 1.149 290 D CA 1.919 55.951 54.000 0.053 0.000 0.682 290 D CB -1.194 39.630 40.800 0.039 0.000 1.068 290 D HN 1.094 nan 8.370 nan 0.000 0.429 291 G N -0.692 108.145 108.800 0.061 0.000 2.162 291 G HA2 -0.372 3.588 3.960 0.000 0.000 0.260 291 G HA3 -0.372 3.588 3.960 0.000 0.000 0.260 291 G C 0.274 175.216 174.900 0.071 0.000 0.976 291 G CA 0.802 45.940 45.100 0.063 0.000 0.655 291 G HN 0.489 nan 8.290 nan 0.000 0.533 292 K N 0.049 120.493 120.400 0.072 0.000 2.292 292 K HA 0.593 4.913 4.320 0.000 0.000 0.257 292 K C 0.263 176.917 176.600 0.089 0.000 0.940 292 K CA -0.886 55.444 56.287 0.071 0.000 0.811 292 K CB 2.641 35.172 32.500 0.053 0.000 1.120 292 K HN 0.013 nan 8.250 nan 0.000 0.428 293 V N 4.647 124.615 119.914 0.090 0.000 2.572 293 V HA 0.129 4.249 4.120 0.000 0.000 0.291 293 V C 0.080 176.233 176.094 0.098 0.000 1.039 293 V CA -0.025 62.332 62.300 0.094 0.000 1.055 293 V CB 0.458 32.304 31.823 0.037 0.000 0.969 293 V HN 0.581 nan 8.190 nan 0.000 0.482 294 I N 4.888 125.556 120.570 0.162 0.000 2.405 294 I HA 0.303 4.473 4.170 0.000 0.000 0.280 294 I C 0.443 176.733 176.117 0.288 0.000 1.027 294 I CA -0.345 61.063 61.300 0.181 0.000 1.161 294 I CB 0.980 39.055 38.000 0.125 0.000 1.300 294 I HN 0.548 nan 8.210 nan 0.000 0.463 295 E N 3.195 123.518 120.200 0.205 0.000 2.425 295 E HA 0.062 4.412 4.350 0.000 0.000 0.258 295 E C 0.224 177.021 176.600 0.328 0.000 1.151 295 E CA 0.006 56.507 56.400 0.168 0.000 0.958 295 E CB 0.905 30.662 29.700 0.095 0.000 0.968 295 E HN 0.488 nan 8.360 nan 0.000 0.451 296 S N 0.730 116.545 115.700 0.193 0.000 2.584 296 S HA 0.205 4.675 4.470 0.000 0.000 0.270 296 S C -0.096 174.435 174.600 -0.115 0.000 1.346 296 S CA -0.700 57.507 58.200 0.012 0.000 1.018 296 S CB 0.033 63.135 63.200 -0.162 0.000 0.899 296 S HN 0.327 nan 8.310 nan 0.000 0.542 297 F N 1.753 121.557 119.950 -0.245 0.000 2.399 297 F HA 0.597 5.124 4.527 0.000 0.000 0.313 297 F C -0.414 175.253 175.800 -0.222 0.000 1.202 297 F CA -1.168 56.693 58.000 -0.231 0.000 1.192 297 F CB -0.021 38.661 39.000 -0.530 0.000 1.256 297 F HN 0.430 nan 8.300 nan 0.000 0.558 298 Y N -0.169 120.173 120.300 0.071 0.000 2.457 298 Y HA 0.376 4.926 4.550 0.000 0.000 0.333 298 Y C 0.736 176.670 175.900 0.057 0.000 1.119 298 Y CA -0.698 57.343 58.100 -0.099 0.000 1.143 298 Y CB 1.698 39.973 38.460 -0.309 0.000 1.230 298 Y HN 0.904 nan 8.280 nan 0.000 0.469 299 T N -1.047 113.598 114.554 0.151 0.000 2.795 299 T HA 0.047 4.397 4.350 0.000 0.000 0.314 299 T C 0.161 174.994 174.700 0.222 0.000 1.069 299 T CA -0.260 61.947 62.100 0.178 0.000 1.071 299 T CB 0.362 69.370 68.868 0.233 0.000 0.988 299 T HN 0.680 nan 8.240 nan 0.000 0.543 300 N N -0.397 118.398 118.700 0.159 0.000 2.595 300 N HA 0.181 4.921 4.740 0.000 0.000 0.291 300 N C -1.116 174.456 175.510 0.103 0.000 1.706 300 N CA -0.487 52.653 53.050 0.149 0.000 0.867 300 N CB 0.318 38.862 38.487 0.095 0.000 1.414 300 N HN 0.770 nan 8.380 nan 0.000 0.492 301 K N 0.823 121.295 120.400 0.120 0.000 2.468 301 K HA 0.252 4.572 4.320 0.000 0.000 0.252 301 K C -0.853 175.803 176.600 0.092 0.000 0.932 301 K CA -0.677 55.662 56.287 0.087 0.000 0.794 301 K CB 1.316 33.859 32.500 0.071 0.000 1.241 301 K HN 0.192 nan 8.250 nan 0.000 0.428 302 E N 2.426 122.665 120.200 0.066 0.000 2.465 302 E HA 0.204 4.554 4.350 0.000 0.000 0.260 302 E C 0.736 177.368 176.600 0.054 0.000 0.980 302 E CA 1.043 57.477 56.400 0.057 0.000 0.927 302 E CB 0.571 30.294 29.700 0.039 0.000 0.934 302 E HN 0.788 nan 8.360 nan 0.000 0.459 303 G N 1.859 110.693 108.800 0.057 0.000 2.195 303 G HA2 -0.231 3.729 3.960 0.000 0.000 0.246 303 G HA3 -0.231 3.729 3.960 0.000 0.000 0.246 303 G C -0.047 174.889 174.900 0.060 0.000 0.984 303 G CA 0.001 45.130 45.100 0.048 0.000 0.633 303 G HN 0.708 nan 8.290 nan 0.000 0.525 304 V N 2.141 122.112 119.914 0.095 0.000 2.448 304 V HA 0.549 4.669 4.120 0.000 0.000 0.295 304 V C -1.780 174.436 176.094 0.202 0.000 1.025 304 V CA -1.782 60.599 62.300 0.135 0.000 0.859 304 V CB 1.714 33.637 31.823 0.167 0.000 0.988 304 V HN 0.118 nan 8.190 nan 0.000 0.431 305 P HA -0.068 nan 4.420 nan 0.000 0.264 305 P C -0.845 176.646 177.300 0.319 0.000 1.179 305 P CA 0.156 63.407 63.100 0.251 0.000 0.763 305 P CB 0.100 31.946 31.700 0.243 0.000 0.806 306 Y N 3.068 123.480 120.300 0.187 0.000 2.531 306 Y HA 0.400 4.950 4.550 0.000 0.000 0.347 306 Y C 0.346 176.419 175.900 0.288 0.000 1.024 306 Y CA 0.831 59.066 58.100 0.224 0.000 1.306 306 Y CB 0.218 38.762 38.460 0.141 0.000 1.149 306 Y HN 0.340 nan 8.280 nan 0.000 0.527 307 T N 4.632 119.182 114.554 -0.006 0.000 2.886 307 T HA 0.210 4.560 4.350 0.000 0.000 0.330 307 T C -0.530 173.978 174.700 -0.319 0.000 1.488 307 T CA -0.718 61.345 62.100 -0.061 0.000 1.054 307 T CB 0.630 69.497 68.868 -0.003 0.000 1.348 307 T HN 0.712 nan 8.240 nan 0.000 0.489 308 N N 2.840 121.156 118.700 -0.640 0.000 2.235 308 N HA 0.308 5.048 4.740 0.000 0.000 0.231 308 N C -0.246 174.902 175.510 -0.605 0.000 1.177 308 N CA -0.272 52.300 53.050 -0.797 0.000 0.874 308 N CB 0.158 37.821 38.487 -1.373 0.000 1.097 308 N HN 0.571 nan 8.380 nan 0.000 0.518 309 M N 0.248 119.417 119.600 -0.718 0.000 2.569 309 M HA 0.450 4.930 4.480 0.000 0.000 0.279 309 M C -1.014 174.633 176.300 -1.088 0.000 1.253 309 M CA -0.724 54.027 55.300 -0.916 0.000 0.867 309 M CB 2.808 35.083 32.600 -0.542 0.000 1.727 309 M HN -0.224 nan 8.290 nan 0.000 0.467 310 I N 2.157 122.077 120.570 -1.083 0.000 2.474 310 I HA 0.269 4.439 4.170 0.000 0.000 0.287 310 I C -0.601 175.345 176.117 -0.285 0.000 1.048 310 I CA 0.266 61.130 61.300 -0.727 0.000 1.383 310 I CB 0.623 38.270 38.000 -0.588 0.000 1.412 310 I HN 0.678 nan 8.210 nan 0.000 0.531 311 D N 2.815 123.190 120.400 -0.041 0.000 2.713 311 D HA 0.126 4.766 4.640 0.000 0.000 0.306 311 D C -0.065 176.336 176.300 0.167 0.000 1.299 311 D CA -0.549 53.479 54.000 0.048 0.000 0.823 311 D CB 0.557 41.353 40.800 -0.007 0.000 1.353 311 D HN 0.236 nan 8.370 nan 0.000 0.447 312 D N -0.167 120.327 120.400 0.156 0.000 2.149 312 D HA -0.148 4.492 4.640 0.000 0.000 0.198 312 D C 1.449 177.841 176.300 0.152 0.000 0.990 312 D CA 1.462 55.569 54.000 0.179 0.000 0.839 312 D CB 0.102 40.971 40.800 0.116 0.000 0.948 312 D HN 0.636 nan 8.370 nan 0.000 0.460 313 E N -0.656 119.625 120.200 0.135 0.000 2.031 313 E HA -0.190 4.160 4.350 0.000 0.000 0.193 313 E C 2.021 178.716 176.600 0.157 0.000 0.994 313 E CA 0.636 57.112 56.400 0.127 0.000 0.800 313 E CB -0.216 29.557 29.700 0.121 0.000 0.752 313 E HN 0.257 nan 8.360 nan 0.000 0.447 314 F N 0.896 120.884 119.950 0.063 0.000 2.126 314 F HA -0.249 4.278 4.527 0.000 0.000 0.299 314 F C 2.195 178.038 175.800 0.072 0.000 1.096 314 F CA 1.583 59.634 58.000 0.084 0.000 1.255 314 F CB -0.464 38.598 39.000 0.102 0.000 0.997 314 F HN 0.159 nan 8.300 nan 0.000 0.479 315 c N 0.308 118.957 118.600 0.081 0.000 2.446 315 c HA -0.139 4.431 4.570 0.000 0.000 0.277 315 c C 2.697 176.747 174.090 -0.067 0.000 1.275 315 c CA 1.319 57.609 56.329 -0.064 0.000 1.727 315 c CB -1.211 41.332 42.510 0.055 0.000 2.010 315 c HN 0.651 nan 8.230 nan 0.000 0.486 316 E N 1.200 121.413 120.200 0.021 0.000 2.077 316 E HA -0.154 4.196 4.350 0.000 0.000 0.193 316 E C 2.175 178.756 176.600 -0.033 0.000 0.989 316 E CA 1.339 57.750 56.400 0.019 0.000 0.800 316 E CB -0.213 29.514 29.700 0.046 0.000 0.746 316 E HN 0.547 nan 8.360 nan 0.000 0.452 317 A N 0.205 122.990 122.820 -0.059 0.000 1.972 317 A HA -0.162 4.159 4.320 0.000 0.000 0.219 317 A C 2.284 179.790 177.584 -0.131 0.000 1.169 317 A CA 1.992 53.987 52.037 -0.070 0.000 0.635 317 A CB -0.903 18.070 19.000 -0.046 0.000 0.810 317 A HN 0.465 nan 8.150 nan 0.000 0.446 318 T N -4.151 110.245 114.554 -0.264 0.000 3.188 318 T HA 0.425 4.775 4.350 0.000 0.000 0.250 318 T C 1.209 175.826 174.700 -0.138 0.000 1.077 318 T CA 0.910 62.852 62.100 -0.265 0.000 0.967 318 T CB -0.033 68.525 68.868 -0.516 0.000 1.006 318 T HN 1.667 nan 8.240 nan 0.000 0.552 319 G N 1.207 109.959 108.800 -0.081 0.000 2.143 319 G HA2 -0.271 3.690 3.960 0.000 0.000 0.249 319 G HA3 -0.271 3.690 3.960 0.000 0.000 0.249 319 G C 0.355 175.260 174.900 0.008 0.000 0.981 319 G CA -0.028 45.059 45.100 -0.020 0.000 0.665 319 G HN 0.624 nan 8.290 nan 0.000 0.528 320 S N 0.493 116.188 115.700 -0.009 0.000 4.085 320 S HA 0.253 4.723 4.470 0.000 0.000 0.189 320 S C 1.681 176.346 174.600 0.108 0.000 1.392 320 S CA 0.346 58.568 58.200 0.036 0.000 0.972 320 S CB 0.634 63.813 63.200 -0.036 0.000 1.482 320 S HN 0.596 nan 8.310 nan 0.000 0.446 321 R N 2.190 122.745 120.500 0.093 0.000 2.080 321 R HA -0.113 4.227 4.340 0.000 0.000 0.236 321 R C 1.544 177.889 176.300 0.076 0.000 1.137 321 R CA 1.272 57.424 56.100 0.088 0.000 0.943 321 R CB -0.024 30.337 30.300 0.101 0.000 0.846 321 R HN 0.198 nan 8.270 nan 0.000 0.431 322 K N -0.146 120.290 120.400 0.060 0.000 2.097 322 K HA -0.186 4.134 4.320 0.000 0.000 0.205 322 K C 1.901 178.511 176.600 0.016 0.000 1.050 322 K CA 1.197 57.474 56.287 -0.017 0.000 0.938 322 K CB -0.827 31.572 32.500 -0.169 0.000 0.718 322 K HN 0.305 nan 8.250 nan 0.000 0.442 323 Y N 1.987 122.246 120.300 -0.068 0.000 2.040 323 Y HA -0.301 4.249 4.550 0.000 0.000 0.275 323 Y C 2.196 178.077 175.900 -0.033 0.000 1.171 323 Y CA 1.948 60.015 58.100 -0.054 0.000 1.123 323 Y CB -0.212 38.218 38.460 -0.049 0.000 0.963 323 Y HN -0.085 nan 8.280 nan 0.000 0.493 324 M N 0.259 119.882 119.600 0.039 0.000 2.117 324 M HA -0.205 4.275 4.480 0.000 0.000 0.262 324 M C 1.954 178.201 176.300 -0.088 0.000 1.065 324 M CA 1.847 57.116 55.300 -0.052 0.000 1.114 324 M CB -1.324 31.306 32.600 0.050 0.000 1.361 324 M HN 0.424 nan 8.290 nan 0.000 0.408 325 E N 0.184 120.353 120.200 -0.051 0.000 2.152 325 E HA -0.065 4.285 4.350 0.000 0.000 0.192 325 E C 1.747 178.293 176.600 -0.091 0.000 0.983 325 E CA 0.710 57.076 56.400 -0.057 0.000 0.818 325 E CB -0.137 29.543 29.700 -0.033 0.000 0.758 325 E HN 0.458 nan 8.360 nan 0.000 0.467 326 L N -0.494 120.657 121.223 -0.119 0.000 2.612 326 L HA 0.234 4.574 4.340 0.000 0.000 0.230 326 L C 1.342 178.115 176.870 -0.162 0.000 1.140 326 L CA 0.323 55.085 54.840 -0.130 0.000 0.896 326 L CB 0.423 42.411 42.059 -0.119 0.000 1.065 326 L HN 0.302 nan 8.230 nan 0.000 0.447 327 G N -1.652 107.026 108.800 -0.203 0.000 3.259 327 G HA2 0.125 4.085 3.960 0.000 0.000 0.217 327 G HA3 0.125 4.085 3.960 0.000 0.000 0.217 327 G C 0.467 175.190 174.900 -0.296 0.000 0.993 327 G CA -0.062 44.914 45.100 -0.208 0.000 0.836 327 G HN 0.483 nan 8.290 nan 0.000 0.514 328 A N -0.894 121.605 122.820 -0.535 0.000 6.359 328 A HA -0.018 4.302 4.320 0.000 0.000 0.256 328 A C 1.635 178.911 177.584 -0.512 0.000 2.122 328 A CA 2.013 53.639 52.037 -0.684 0.000 0.707 328 A CB -1.613 17.241 19.000 -0.243 0.000 1.048 328 A HN 1.392 nan 8.150 nan 0.000 0.373 329 T N -0.023 114.443 114.554 -0.146 0.000 2.759 329 T HA -0.194 4.156 4.350 0.000 0.000 0.269 329 T C 1.961 176.670 174.700 0.015 0.000 1.042 329 T CA 2.155 64.298 62.100 0.071 0.000 1.140 329 T CB -0.255 68.707 68.868 0.157 0.000 0.864 329 T HN 0.753 nan 8.240 nan 0.000 0.455 330 Q N 0.585 120.370 119.800 -0.026 0.000 2.084 330 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 330 Q C 2.592 178.570 176.000 -0.037 0.000 0.978 330 Q CA 1.695 57.486 55.803 -0.019 0.000 0.844 330 Q CB -0.555 28.168 28.738 -0.024 0.000 0.898 330 Q HN 0.554 nan 8.270 nan 0.000 0.426 331 G N 0.936 109.686 108.800 -0.083 0.000 2.418 331 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 331 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 331 G C 1.339 176.202 174.900 -0.062 0.000 1.158 331 G CA 0.984 46.032 45.100 -0.086 0.000 0.771 331 G HN 0.402 nan 8.290 nan 0.000 0.545 332 M N 1.616 121.185 119.600 -0.051 0.000 2.108 332 M HA 0.075 4.555 4.480 0.000 0.000 0.261 332 M C 2.439 178.749 176.300 0.017 0.000 1.066 332 M CA 2.026 57.336 55.300 0.016 0.000 1.107 332 M CB -0.673 31.997 32.600 0.116 0.000 1.356 332 M HN 0.120 nan 8.290 nan 0.000 0.406 333 G N -1.013 107.802 108.800 0.026 0.000 2.443 333 G HA2 -0.167 3.793 3.960 0.000 0.000 0.219 333 G HA3 -0.167 3.793 3.960 0.000 0.000 0.219 333 G C 1.401 176.303 174.900 0.003 0.000 1.131 333 G CA 0.785 45.900 45.100 0.025 0.000 0.775 333 G HN 0.605 nan 8.290 nan 0.000 0.547 334 E N 0.349 120.545 120.200 -0.006 0.000 2.152 334 E HA 0.044 4.394 4.350 0.000 0.000 0.192 334 E C 2.859 179.449 176.600 -0.016 0.000 0.983 334 E CA 0.612 57.008 56.400 -0.008 0.000 0.818 334 E CB -0.069 29.621 29.700 -0.017 0.000 0.758 334 E HN 0.418 nan 8.360 nan 0.000 0.467 335 A N 1.079 123.880 122.820 -0.032 0.000 1.897 335 A HA -0.114 4.206 4.320 0.000 0.000 0.215 335 A C 2.157 179.694 177.584 -0.078 0.000 1.181 335 A CA 0.814 52.821 52.037 -0.051 0.000 0.620 335 A CB -0.533 18.436 19.000 -0.051 0.000 0.821 335 A HN 0.113 nan 8.150 nan 0.000 0.443 336 L N -0.614 120.554 121.223 -0.090 0.000 2.046 336 L HA -0.173 4.167 4.340 0.000 0.000 0.208 336 L C 2.740 179.564 176.870 -0.076 0.000 1.077 336 L CA 1.788 56.538 54.840 -0.151 0.000 0.747 336 L CB -0.934 40.993 42.059 -0.220 0.000 0.896 336 L HN 0.329 nan 8.230 nan 0.000 0.432 337 T N -0.854 113.705 114.554 0.009 0.000 2.777 337 T HA -0.123 4.227 4.350 0.000 0.000 0.266 337 T C 2.020 176.824 174.700 0.175 0.000 1.040 337 T CA 0.982 63.148 62.100 0.108 0.000 1.141 337 T CB -0.135 68.778 68.868 0.076 0.000 0.868 337 T HN 0.274 nan 8.240 nan 0.000 0.444 338 R N 0.715 121.257 120.500 0.070 0.000 2.120 338 R HA 0.163 4.503 4.340 0.000 0.000 0.234 338 R C 1.018 177.340 176.300 0.037 0.000 1.123 338 R CA 0.759 56.900 56.100 0.068 0.000 0.975 338 R CB -0.124 30.178 30.300 0.004 0.000 0.866 338 R HN 0.467 nan 8.270 nan 0.000 0.446 339 G N 0.346 109.039 108.800 -0.179 0.000 3.101 339 G HA2 -0.001 3.959 3.960 0.000 0.000 0.672 339 G HA3 -0.001 3.959 3.960 0.000 0.000 0.672 339 G C -0.783 173.912 174.900 -0.341 0.000 1.331 339 G CA -0.965 43.815 45.100 -0.532 0.000 0.925 339 G HN -0.101 nan 8.290 nan 0.000 0.596 340 M N 1.324 120.694 119.600 -0.383 0.000 2.619 340 M HA 0.644 5.124 4.480 0.000 0.000 0.297 340 M C -0.133 175.983 176.300 -0.307 0.000 1.229 340 M CA -1.132 53.991 55.300 -0.295 0.000 0.860 340 M CB 2.139 34.574 32.600 -0.274 0.000 1.741 340 M HN 0.382 nan 8.290 nan 0.000 0.462 341 V N 2.210 121.945 119.914 -0.299 0.000 2.472 341 V HA 0.369 4.489 4.120 0.000 0.000 0.290 341 V C -0.513 175.387 176.094 -0.323 0.000 1.037 341 V CA -0.794 61.308 62.300 -0.330 0.000 0.908 341 V CB 1.881 33.392 31.823 -0.519 0.000 0.985 341 V HN 0.663 nan 8.190 nan 0.000 0.454 342 L N 5.096 126.151 121.223 -0.280 0.000 2.290 342 L HA 0.742 5.082 4.340 0.000 0.000 0.284 342 L C 0.224 176.981 176.870 -0.188 0.000 1.078 342 L CA 0.356 55.025 54.840 -0.285 0.000 0.815 342 L CB 0.683 42.579 42.059 -0.272 0.000 1.162 342 L HN 0.773 nan 8.230 nan 0.000 0.435 343 A N 6.502 129.138 122.820 -0.306 0.000 2.365 343 A HA 0.880 5.200 4.320 0.000 0.000 0.318 343 A C -0.840 176.535 177.584 -0.348 0.000 1.091 343 A CA -0.639 51.227 52.037 -0.286 0.000 0.763 343 A CB 1.120 19.759 19.000 -0.602 0.000 1.248 343 A HN 0.744 nan 8.150 nan 0.000 0.442 344 M N 1.945 121.457 119.600 -0.147 0.000 2.326 344 M HA 0.528 5.008 4.480 0.000 0.000 0.292 344 M C -0.328 176.066 176.300 0.157 0.000 1.081 344 M CA -0.159 55.159 55.300 0.030 0.000 0.919 344 M CB 2.648 35.271 32.600 0.039 0.000 1.634 344 M HN 0.951 nan 8.290 nan 0.000 0.451 345 S N 2.600 118.505 115.700 0.341 0.000 2.656 345 S HA 0.864 5.334 4.470 0.000 0.000 0.273 345 S C -1.328 173.527 174.600 0.425 0.000 1.168 345 S CA -0.918 57.482 58.200 0.333 0.000 0.817 345 S CB 2.037 65.430 63.200 0.322 0.000 1.146 345 S HN 0.817 nan 8.310 nan 0.000 0.475 346 I N 1.861 122.651 120.570 0.366 0.000 2.571 346 I HA 0.700 4.870 4.170 0.000 0.000 0.289 346 I C -1.982 174.319 176.117 0.306 0.000 1.115 346 I CA -0.374 61.095 61.300 0.281 0.000 1.045 346 I CB 1.489 39.577 38.000 0.146 0.000 1.238 346 I HN 0.957 nan 8.210 nan 0.000 0.424 347 W N 6.349 127.560 121.300 -0.148 0.000 3.005 347 W HA 0.566 5.226 4.660 0.000 0.000 0.343 347 W C -2.469 173.947 176.519 -0.173 0.000 1.243 347 W CA -1.045 56.192 57.345 -0.181 0.000 1.186 347 W CB 0.138 29.607 29.460 0.015 0.000 1.453 347 W HN 0.634 nan 8.180 nan 0.000 0.575 348 W N 1.091 122.394 121.300 0.005 0.000 3.021 348 W HA 0.669 5.329 4.660 0.000 0.000 0.337 348 W C -1.602 174.959 176.519 0.071 0.000 1.171 348 W CA -2.267 54.998 57.345 -0.132 0.000 1.060 348 W CB 0.247 29.644 29.460 -0.105 0.000 1.472 348 W HN 0.263 nan 8.180 nan 0.000 0.594 349 D N 0.634 121.163 120.400 0.216 0.000 2.346 349 D HA 0.126 4.766 4.640 0.000 0.000 0.255 349 D C 0.737 177.030 176.300 -0.011 0.000 1.276 349 D CA -0.400 53.709 54.000 0.181 0.000 0.941 349 D CB 1.391 42.266 40.800 0.126 0.000 1.199 349 D HN 0.412 nan 8.370 nan 0.000 0.537 350 Q N 2.348 122.127 119.800 -0.034 0.000 2.061 350 Q HA -0.028 4.312 4.340 0.000 0.000 0.204 350 Q C 1.894 177.858 176.000 -0.060 0.000 0.984 350 Q CA 2.345 58.070 55.803 -0.130 0.000 0.846 350 Q CB -0.308 28.386 28.738 -0.073 0.000 0.902 350 Q HN 0.613 nan 8.270 nan 0.000 0.421 351 G N -1.494 107.316 108.800 0.016 0.000 2.402 351 G HA2 -0.107 3.853 3.960 0.000 0.000 0.216 351 G HA3 -0.107 3.853 3.960 0.000 0.000 0.216 351 G C 1.113 176.033 174.900 0.034 0.000 1.162 351 G CA 0.645 45.766 45.100 0.035 0.000 0.777 351 G HN 0.511 nan 8.290 nan 0.000 0.539 352 G N -0.967 107.868 108.800 0.059 0.000 3.228 352 G HA2 0.210 4.170 3.960 0.000 0.000 0.245 352 G HA3 0.210 4.170 3.960 0.000 0.000 0.245 352 G C 0.485 175.375 174.900 -0.016 0.000 1.051 352 G CA 0.387 45.521 45.100 0.057 0.000 0.809 352 G HN 0.460 nan 8.290 nan 0.000 0.531 353 N N -0.916 117.741 118.700 -0.072 0.000 2.713 353 N HA -0.270 4.470 4.740 0.000 0.000 0.251 353 N C 0.960 176.341 175.510 -0.215 0.000 1.117 353 N CA 0.442 53.398 53.050 -0.156 0.000 0.770 353 N CB -0.609 37.765 38.487 -0.189 0.000 1.137 353 N HN 0.291 nan 8.380 nan 0.000 0.566 354 M N -0.893 118.577 119.600 -0.216 0.000 2.576 354 M HA -0.225 4.255 4.480 0.000 0.000 0.200 354 M C 0.734 176.677 176.300 -0.595 0.000 0.487 354 M CA 1.125 56.113 55.300 -0.520 0.000 0.553 354 M CB -1.037 31.204 32.600 -0.599 0.000 2.042 354 M HN 0.324 nan 8.290 nan 0.000 0.758 355 E N -0.535 119.492 120.200 -0.287 0.000 2.153 355 E HA -0.178 4.172 4.350 0.000 0.000 0.194 355 E C 1.491 178.038 176.600 -0.089 0.000 0.988 355 E CA 1.792 58.105 56.400 -0.145 0.000 0.811 355 E CB -0.220 29.465 29.700 -0.025 0.000 0.746 355 E HN 0.950 nan 8.360 nan 0.000 0.466 356 W N 0.544 121.834 121.300 -0.017 0.000 2.468 356 W HA -0.082 4.578 4.660 0.000 0.000 0.262 356 W C 1.536 177.993 176.519 -0.104 0.000 1.241 356 W CA 0.159 57.485 57.345 -0.032 0.000 1.232 356 W CB -0.540 28.907 29.460 -0.021 0.000 1.124 356 W HN 0.099 nan 8.180 nan 0.000 0.597 357 L N 2.545 123.289 121.223 -0.800 0.000 2.145 357 L HA 0.022 4.362 4.340 0.000 0.000 0.201 357 L C 1.215 177.857 176.870 -0.380 0.000 1.075 357 L CA 2.532 56.912 54.840 -0.766 0.000 0.773 357 L CB -0.635 40.703 42.059 -1.202 0.000 0.936 357 L HN -0.040 nan 8.230 nan 0.000 0.451 358 D N -3.065 117.126 120.400 -0.350 0.000 2.582 358 D HA 0.143 4.783 4.640 0.000 0.000 0.246 358 D C 0.019 176.194 176.300 -0.208 0.000 1.334 358 D CA -0.266 53.570 54.000 -0.273 0.000 0.805 358 D CB -0.527 40.113 40.800 -0.267 0.000 1.087 358 D HN 0.380 nan 8.370 nan 0.000 0.499 359 H N -0.348 118.573 119.070 -0.248 0.000 2.679 359 H HA 0.616 5.172 4.556 0.000 0.000 0.367 359 H C 1.229 176.474 175.328 -0.139 0.000 1.162 359 H CA 0.853 56.786 56.048 -0.191 0.000 1.181 359 H CB 1.663 31.333 29.762 -0.153 0.000 1.693 359 H HN 0.100 nan 8.280 nan 0.000 0.538 360 G N 3.105 111.308 108.800 -0.995 0.000 2.557 360 G HA2 -0.376 3.584 3.960 0.000 0.000 0.292 360 G HA3 -0.376 3.584 3.960 0.000 0.000 0.292 360 G C 0.967 175.684 174.900 -0.306 0.000 1.162 360 G CA 0.643 45.320 45.100 -0.706 0.000 0.964 360 G HN 0.685 nan 8.290 nan 0.000 0.541 361 E N 1.201 121.300 120.200 -0.169 0.000 2.347 361 E HA 0.282 4.632 4.350 0.000 0.000 0.196 361 E C 2.546 179.123 176.600 -0.039 0.000 1.008 361 E CA 0.885 57.246 56.400 -0.065 0.000 0.852 361 E CB -0.073 29.621 29.700 -0.010 0.000 0.783 361 E HN 0.692 nan 8.360 nan 0.000 0.505 362 A N 0.801 123.564 122.820 -0.094 0.000 2.267 362 A HA 0.418 4.738 4.320 0.000 0.000 0.213 362 A C 0.862 178.276 177.584 -0.284 0.000 1.192 362 A CA 0.683 52.681 52.037 -0.065 0.000 0.851 362 A CB 0.552 19.539 19.000 -0.021 0.000 0.881 362 A HN 0.253 nan 8.150 nan 0.000 0.494 363 G N -1.218 107.243 108.800 -0.564 0.000 2.321 363 G HA2 0.390 4.350 3.960 0.000 0.000 0.296 363 G HA3 0.390 4.350 3.960 0.000 0.000 0.296 363 G C -2.924 171.519 174.900 -0.762 0.000 1.287 363 G CA 0.171 44.575 45.100 -1.159 0.000 0.846 363 G HN -0.184 nan 8.290 nan 0.000 0.508 364 P HA 0.229 nan 4.420 nan 0.000 0.257 364 P C 0.377 177.596 177.300 -0.136 0.000 1.281 364 P CA -0.001 62.943 63.100 -0.260 0.000 0.826 364 P CB 0.017 31.651 31.700 -0.111 0.000 1.237 365 c N 1.418 119.943 118.600 -0.126 0.000 2.585 365 c HA 0.596 5.166 4.570 0.000 0.000 0.406 365 c C 1.468 175.612 174.090 0.090 0.000 1.312 365 c CA -0.562 55.744 56.329 -0.038 0.000 1.924 365 c CB -0.189 42.276 42.510 -0.075 0.000 2.578 365 c HN 0.311 nan 8.230 nan 0.000 0.580 366 A N 3.122 125.967 122.820 0.042 0.000 2.346 366 A HA 0.448 4.768 4.320 0.000 0.000 0.252 366 A C 0.213 177.798 177.584 0.002 0.000 1.089 366 A CA -0.237 51.843 52.037 0.073 0.000 0.797 366 A CB 0.210 19.216 19.000 0.010 0.000 1.047 366 A HN 0.854 nan 8.150 nan 0.000 0.494 367 K N 0.164 120.565 120.400 0.000 0.000 2.472 367 K HA 0.354 4.674 4.320 0.000 0.000 0.280 367 K C 1.202 177.706 176.600 -0.160 0.000 1.028 367 K CA 1.625 57.796 56.287 -0.193 0.000 1.045 367 K CB -0.324 32.137 32.500 -0.064 0.000 0.902 367 K HN 1.745 nan 8.250 nan 0.000 0.478 368 G N 3.052 111.726 108.800 -0.211 0.000 2.234 368 G HA2 -0.379 3.581 3.960 0.000 0.000 0.260 368 G HA3 -0.379 3.581 3.960 0.000 0.000 0.260 368 G C 0.923 175.736 174.900 -0.145 0.000 0.987 368 G CA 0.628 45.633 45.100 -0.158 0.000 0.625 368 G HN 0.738 nan 8.290 nan 0.000 0.532 369 E N 0.439 120.556 120.200 -0.138 0.000 2.204 369 E HA 0.090 4.440 4.350 0.000 0.000 0.194 369 E C 2.329 178.852 176.600 -0.130 0.000 0.989 369 E CA 1.113 57.446 56.400 -0.112 0.000 0.824 369 E CB -0.537 29.113 29.700 -0.084 0.000 0.756 369 E HN 0.552 nan 8.360 nan 0.000 0.477 370 G N 0.202 108.903 108.800 -0.164 0.000 3.181 370 G HA2 0.286 4.246 3.960 0.000 0.000 0.219 370 G HA3 0.286 4.246 3.960 0.000 0.000 0.219 370 G C 0.183 174.963 174.900 -0.200 0.000 1.182 370 G CA 0.219 45.213 45.100 -0.177 0.000 0.791 370 G HN 0.303 nan 8.290 nan 0.000 0.537 371 A N 0.818 123.515 122.820 -0.204 0.000 2.388 371 A HA 0.567 4.887 4.320 0.000 0.000 0.257 371 A C -0.684 176.700 177.584 -0.334 0.000 1.095 371 A CA -1.034 50.850 52.037 -0.256 0.000 0.791 371 A CB 0.980 19.856 19.000 -0.207 0.000 1.029 371 A HN 0.076 nan 8.150 nan 0.000 0.489 372 P HA -0.226 nan 4.420 nan 0.000 0.216 372 P C 1.619 178.618 177.300 -0.502 0.000 1.154 372 P CA 2.301 64.834 63.100 -0.946 0.000 0.865 372 P CB 0.037 30.709 31.700 -1.713 0.000 0.789 373 S N -1.997 113.503 115.700 -0.333 0.000 2.447 373 S HA -0.091 4.379 4.470 0.000 0.000 0.233 373 S C 1.851 176.373 174.600 -0.130 0.000 1.006 373 S CA 0.941 59.031 58.200 -0.183 0.000 0.957 373 S CB -0.968 62.148 63.200 -0.141 0.000 0.773 373 S HN 0.117 nan 8.310 nan 0.000 0.507 374 N N 1.528 120.142 118.700 -0.143 0.000 2.290 374 N HA 0.242 4.982 4.740 0.000 0.000 0.179 374 N C 1.667 177.134 175.510 -0.073 0.000 1.016 374 N CA 0.767 53.757 53.050 -0.099 0.000 0.871 374 N CB -0.305 38.118 38.487 -0.106 0.000 0.987 374 N HN 0.386 nan 8.380 nan 0.000 0.431 375 I N 1.328 121.853 120.570 -0.075 0.000 2.145 375 I HA -0.277 3.894 4.170 0.000 0.000 0.244 375 I C 2.143 178.278 176.117 0.031 0.000 1.075 375 I CA 1.264 62.567 61.300 0.005 0.000 1.332 375 I CB -0.326 37.737 38.000 0.105 0.000 1.033 375 I HN 0.001 nan 8.210 nan 0.000 0.410 376 V N -1.836 118.102 119.914 0.040 0.000 3.141 376 V HA -0.181 3.939 4.120 0.000 0.000 0.265 376 V C 1.917 177.979 176.094 -0.053 0.000 1.126 376 V CA 1.185 63.488 62.300 0.004 0.000 1.141 376 V CB -0.906 30.927 31.823 0.016 0.000 0.743 376 V HN 0.498 nan 8.190 nan 0.000 0.492 377 Q N 0.185 119.958 119.800 -0.045 0.000 2.245 377 Q HA 0.031 4.371 4.340 0.000 0.000 0.201 377 Q C 2.305 178.282 176.000 -0.039 0.000 0.955 377 Q CA 1.402 57.177 55.803 -0.047 0.000 0.870 377 Q CB 0.063 28.775 28.738 -0.044 0.000 0.945 377 Q HN 0.655 nan 8.270 nan 0.000 0.461 378 V N 0.361 120.256 119.914 -0.031 0.000 2.331 378 V HA -0.066 4.054 4.120 0.000 0.000 0.242 378 V C 0.557 176.640 176.094 -0.018 0.000 1.034 378 V CA 1.082 63.369 62.300 -0.022 0.000 1.027 378 V CB 0.240 32.051 31.823 -0.020 0.000 0.667 378 V HN 0.201 nan 8.190 nan 0.000 0.457 379 E N 0.083 120.273 120.200 -0.018 0.000 2.409 379 E HA 0.289 4.639 4.350 0.000 0.000 0.259 379 E C -2.195 174.366 176.600 -0.066 0.000 0.932 379 E CA -2.243 54.148 56.400 -0.015 0.000 0.809 379 E CB 1.888 31.601 29.700 0.021 0.000 1.341 379 E HN 0.071 nan 8.360 nan 0.000 0.405 380 P HA -0.002 nan 4.420 nan 0.000 0.220 380 P C -0.249 176.649 177.300 -0.671 0.000 1.148 380 P CA 0.794 63.593 63.100 -0.502 0.000 0.803 380 P CB 0.107 31.334 31.700 -0.787 0.000 0.782 381 F N 0.493 120.469 119.950 0.043 0.000 2.622 381 F HA 0.400 4.927 4.527 0.000 0.000 0.338 381 F C -2.446 173.372 175.800 0.031 0.000 1.334 381 F CA -3.277 54.738 58.000 0.026 0.000 1.179 381 F CB 0.463 39.468 39.000 0.008 0.000 1.471 381 F HN -0.204 nan 8.300 nan 0.000 0.576 382 P HA 0.186 nan 4.420 nan 0.000 0.268 382 P C -0.495 176.872 177.300 0.112 0.000 1.205 382 P CA 0.178 63.344 63.100 0.111 0.000 0.771 382 P CB 0.843 32.587 31.700 0.073 0.000 0.858 383 E N 0.396 120.639 120.200 0.071 0.000 2.423 383 E HA 0.686 5.036 4.350 0.000 0.000 0.280 383 E C -1.841 174.764 176.600 0.007 0.000 1.030 383 E CA -1.214 55.214 56.400 0.046 0.000 0.812 383 E CB 1.591 31.317 29.700 0.044 0.000 1.313 383 E HN 0.172 nan 8.360 nan 0.000 0.456 384 V N 0.457 120.343 119.914 -0.046 0.000 2.925 384 V HA 0.663 4.783 4.120 0.000 0.000 0.311 384 V C -1.487 174.459 176.094 -0.246 0.000 1.104 384 V CA -0.172 62.042 62.300 -0.142 0.000 0.954 384 V CB 2.459 34.163 31.823 -0.198 0.000 1.022 384 V HN 0.880 nan 8.190 nan 0.000 0.427 385 T N 5.867 120.262 114.554 -0.264 0.000 2.812 385 T HA 0.634 4.984 4.350 0.000 0.000 0.282 385 T C -1.588 172.968 174.700 -0.241 0.000 0.990 385 T CA -0.042 61.932 62.100 -0.209 0.000 0.960 385 T CB 0.955 69.779 68.868 -0.072 0.000 0.948 385 T HN 0.501 nan 8.240 nan 0.000 0.438 386 Y N 1.605 121.930 120.300 0.042 0.000 2.335 386 Y HA 0.579 5.129 4.550 0.000 0.000 0.338 386 Y C 0.799 176.737 175.900 0.063 0.000 0.977 386 Y CA -0.864 57.263 58.100 0.044 0.000 1.114 386 Y CB 1.598 40.045 38.460 -0.021 0.000 1.182 386 Y HN 0.519 nan 8.280 nan 0.000 0.463 387 T N 3.429 118.127 114.554 0.239 0.000 2.893 387 T HA 0.288 4.638 4.350 0.000 0.000 0.291 387 T C -0.577 174.229 174.700 0.177 0.000 1.028 387 T CA -1.205 60.993 62.100 0.163 0.000 0.995 387 T CB 0.983 69.910 68.868 0.099 0.000 1.051 387 T HN 0.625 nan 8.240 nan 0.000 0.470 388 N N 1.256 120.071 118.700 0.191 0.000 2.696 388 N HA -0.132 4.609 4.740 0.000 0.000 0.256 388 N C -0.863 174.781 175.510 0.223 0.000 1.031 388 N CA 0.110 53.315 53.050 0.257 0.000 0.730 388 N CB -1.158 37.404 38.487 0.125 0.000 0.894 388 N HN 0.364 nan 8.380 nan 0.000 0.544 389 L N 0.830 122.181 121.223 0.213 0.000 2.499 389 L HA 0.142 4.482 4.340 0.000 0.000 0.273 389 L C 1.348 178.294 176.870 0.126 0.000 1.195 389 L CA 0.868 55.807 54.840 0.165 0.000 0.882 389 L CB 0.193 42.418 42.059 0.277 0.000 1.133 389 L HN 0.329 nan 8.230 nan 0.000 0.483 390 R N 3.026 123.496 120.500 -0.050 0.000 2.594 390 R HA 0.685 5.025 4.340 0.000 0.000 0.265 390 R C -1.913 174.378 176.300 -0.015 0.000 1.070 390 R CA -1.053 55.009 56.100 -0.064 0.000 0.909 390 R CB 1.076 31.363 30.300 -0.021 0.000 1.243 390 R HN 0.617 nan 8.270 nan 0.000 0.455 391 W N 0.609 121.844 121.300 -0.108 0.000 3.075 391 W HA 0.841 5.501 4.660 0.000 0.000 0.334 391 W C -0.546 175.999 176.519 0.043 0.000 1.243 391 W CA -0.359 56.972 57.345 -0.023 0.000 1.170 391 W CB 1.120 30.629 29.460 0.082 0.000 1.452 391 W HN 1.058 nan 8.180 nan 0.000 0.572 392 G N -0.163 108.855 108.800 0.363 0.000 2.403 392 G HA2 0.096 4.056 3.960 0.000 0.000 0.223 392 G HA3 0.096 4.056 3.960 0.000 0.000 0.223 392 G C -1.284 173.904 174.900 0.480 0.000 1.287 392 G CA -1.088 44.175 45.100 0.271 0.000 0.982 392 G HN 0.734 nan 8.290 nan 0.000 0.471 393 E N 0.690 121.110 120.200 0.367 0.000 2.413 393 E HA 0.195 4.545 4.350 0.000 0.000 0.263 393 E C 0.508 177.241 176.600 0.223 0.000 1.015 393 E CA -0.255 56.337 56.400 0.321 0.000 0.916 393 E CB 0.685 30.495 29.700 0.183 0.000 0.947 393 E HN 0.284 nan 8.360 nan 0.000 0.440 394 I N 2.254 122.926 120.570 0.169 0.000 2.826 394 I HA -0.140 4.030 4.170 0.000 0.000 0.295 394 I C 1.644 177.839 176.117 0.129 0.000 1.213 394 I CA 1.326 62.724 61.300 0.163 0.000 1.436 394 I CB -0.656 37.412 38.000 0.115 0.000 1.348 394 I HN 0.965 nan 8.210 nan 0.000 0.570 395 G N 4.722 113.622 108.800 0.167 0.000 2.184 395 G HA2 -0.316 3.644 3.960 0.000 0.000 0.264 395 G HA3 -0.316 3.644 3.960 0.000 0.000 0.264 395 G C 0.835 175.613 174.900 -0.204 0.000 0.975 395 G CA 0.734 45.840 45.100 0.010 0.000 0.642 395 G HN 0.778 nan 8.290 nan 0.000 0.536 396 S N -0.609 115.042 115.700 -0.082 0.000 2.556 396 S HA 0.212 4.683 4.470 0.000 0.000 0.216 396 S C 1.925 176.444 174.600 -0.134 0.000 0.970 396 S CA 1.380 59.508 58.200 -0.120 0.000 0.912 396 S CB 0.107 63.294 63.200 -0.021 0.000 0.790 396 S HN 1.199 nan 8.310 nan 0.000 0.504 397 T N -1.134 113.374 114.554 -0.078 0.000 3.065 397 T HA 0.278 4.628 4.350 0.000 0.000 0.252 397 T C 0.429 175.142 174.700 0.021 0.000 1.099 397 T CA -0.204 61.892 62.100 -0.008 0.000 1.063 397 T CB -0.590 68.330 68.868 0.087 0.000 0.948 397 T HN 0.656 nan 8.240 nan 0.000 0.506 398 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 398 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 398 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 398 Y CB 0.000 38.481 38.460 0.035 0.000 1.050 398 Y HN 0.000 nan 8.280 nan 0.000 0.758