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 2i0b_1_A DATA FIRST_RESID 4 DATA SEQUENCE RSLIVTTILE EPYVLFKKSD KPLYGNDRFE GYCIDLLREL STILGFTYEI DATA SEQUENCE RLVEDGKYGA QDDVNGQWNG MVRELIDHKA DLAVAPLAIT YVREEVIDFS DATA SEQUENCE KPFMTLGISI LYRKGTPIDS ADDLAKQTKI EYGAVEDGAT MTFFKKSKIS DATA SEQUENCE TYDKMWAFMS SRRQSVLVKS NEEGIQRVLT SDYAFLMEST TIEFVTQRNc DATA SEQUENCE NLTQIGGLID SKGYGVGTPM GSPYRDKITL AILKLQEQGK LHMMKEKWWR DATA SEQUENCE GNGc 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.412 176.300 0.186 0.000 0.893 4 R CA 0.000 56.217 56.100 0.195 0.000 0.921 4 R CB 0.000 30.439 30.300 0.231 0.000 0.687 5 S N 1.699 117.471 115.700 0.121 0.000 2.437 5 S HA 0.699 5.171 4.470 0.004 0.000 0.305 5 S C -0.250 174.386 174.600 0.059 0.000 1.109 5 S CA -0.550 57.715 58.200 0.108 0.000 1.099 5 S CB 0.704 63.946 63.200 0.069 0.000 1.004 5 S HN 0.356 nan 8.310 nan 0.000 0.475 6 L N 4.165 125.419 121.223 0.052 0.000 2.301 6 L HA 0.664 5.006 4.340 0.004 0.000 0.264 6 L C -0.742 176.126 176.870 -0.003 0.000 1.016 6 L CA -1.243 53.554 54.840 -0.071 0.000 0.821 6 L CB 1.550 43.406 42.059 -0.338 0.000 1.346 6 L HN 0.452 nan 8.230 nan 0.000 0.429 7 I N 2.349 122.888 120.570 -0.051 0.000 2.321 7 I HA 0.327 4.499 4.170 0.004 0.000 0.291 7 I C -0.213 175.861 176.117 -0.072 0.000 0.998 7 I CA -0.457 60.830 61.300 -0.022 0.000 1.227 7 I CB 1.610 39.595 38.000 -0.024 0.000 1.368 7 I HN 0.153 nan 8.210 nan 0.000 0.466 8 V N 5.546 125.433 119.914 -0.044 0.000 2.384 8 V HA 0.332 4.454 4.120 0.004 0.000 0.287 8 V C 0.429 176.451 176.094 -0.120 0.000 1.020 8 V CA -0.517 61.714 62.300 -0.117 0.000 0.850 8 V CB 1.854 33.591 31.823 -0.144 0.000 0.987 8 V HN 0.817 nan 8.190 nan 0.000 0.436 9 T N 3.587 118.057 114.554 -0.141 0.000 2.909 9 T HA 0.642 4.994 4.350 0.004 0.000 0.286 9 T C -0.190 174.397 174.700 -0.189 0.000 1.002 9 T CA 0.146 62.157 62.100 -0.149 0.000 1.074 9 T CB 1.429 70.219 68.868 -0.129 0.000 0.984 9 T HN 0.930 nan 8.240 nan 0.000 0.495 10 T N 2.906 117.324 114.554 -0.227 0.000 2.665 10 T HA 0.677 5.029 4.350 0.004 0.000 0.303 10 T C -1.850 172.677 174.700 -0.289 0.000 1.334 10 T CA -0.645 61.295 62.100 -0.267 0.000 1.011 10 T CB 1.052 69.727 68.868 -0.323 0.000 1.573 10 T HN 0.679 nan 8.240 nan 0.000 0.492 11 I N 1.279 121.664 120.570 -0.309 0.000 2.827 11 I HA 0.525 4.698 4.170 0.004 0.000 0.298 11 I C -1.285 174.687 176.117 -0.241 0.000 1.235 11 I CA -1.245 59.874 61.300 -0.301 0.000 1.021 11 I CB 1.776 39.495 38.000 -0.468 0.000 1.259 11 I HN 0.608 nan 8.210 nan 0.000 0.427 12 L N 5.514 126.632 121.223 -0.174 0.000 2.418 12 L HA 0.309 4.651 4.340 0.004 0.000 0.274 12 L C -0.624 176.220 176.870 -0.042 0.000 1.135 12 L CA 0.490 55.260 54.840 -0.117 0.000 0.870 12 L CB 0.350 42.383 42.059 -0.044 0.000 1.154 12 L HN 0.500 nan 8.230 nan 0.000 0.462 13 E N 2.755 122.943 120.200 -0.019 0.000 2.428 13 E HA 0.119 4.471 4.350 0.004 0.000 0.307 13 E C -1.051 175.566 176.600 0.028 0.000 0.902 13 E CA -0.440 56.005 56.400 0.075 0.000 0.799 13 E CB 1.145 30.941 29.700 0.160 0.000 1.351 13 E HN 0.491 nan 8.360 nan 0.000 0.392 14 E N 4.997 125.159 120.200 -0.064 0.000 2.373 14 E HA 0.205 4.557 4.350 0.004 0.000 0.267 14 E C -1.686 174.461 176.600 -0.755 0.000 1.032 14 E CA -1.673 54.529 56.400 -0.330 0.000 0.889 14 E CB 0.824 30.406 29.700 -0.196 0.000 0.984 14 E HN 0.281 nan 8.360 nan 0.000 0.425 15 P HA 0.066 nan 4.420 nan 0.000 0.259 15 P C -0.296 176.493 177.300 -0.852 0.000 1.530 15 P CA 0.136 62.586 63.100 -1.083 0.000 1.022 15 P CB -0.017 30.840 31.700 -1.406 0.000 1.514 16 Y N -0.232 119.796 120.300 -0.453 0.000 2.243 16 Y HA 0.081 4.634 4.550 0.005 0.000 0.293 16 Y C 1.268 176.965 175.900 -0.339 0.000 1.124 16 Y CA 0.669 58.603 58.100 -0.277 0.000 1.159 16 Y CB 0.113 38.487 38.460 -0.144 0.000 1.008 16 Y HN -0.267 nan 8.280 nan 0.000 0.527 17 V N 1.115 120.937 119.914 -0.154 0.000 2.697 17 V HA 0.389 4.512 4.120 0.004 0.000 0.300 17 V C -1.155 174.830 176.094 -0.181 0.000 1.115 17 V CA -0.809 61.363 62.300 -0.213 0.000 0.912 17 V CB 1.924 33.604 31.823 -0.239 0.000 1.024 17 V HN -0.042 nan 8.190 nan 0.000 0.431 18 L N 3.203 124.336 121.223 -0.150 0.000 2.403 18 L HA 0.650 4.993 4.340 0.004 0.000 0.253 18 L C -0.799 176.047 176.870 -0.039 0.000 1.045 18 L CA -0.336 54.459 54.840 -0.074 0.000 0.845 18 L CB 1.832 43.883 42.059 -0.014 0.000 1.447 18 L HN 0.402 nan 8.230 nan 0.000 0.411 19 F N 0.980 120.994 119.950 0.107 0.000 2.427 19 F HA 0.322 4.851 4.527 0.004 0.000 0.352 19 F C 0.774 176.582 175.800 0.013 0.000 1.100 19 F CA -0.270 57.748 58.000 0.030 0.000 1.191 19 F CB 0.697 39.688 39.000 -0.015 0.000 1.128 19 F HN 0.222 nan 8.300 nan 0.000 0.533 20 K N 3.977 124.480 120.400 0.171 0.000 2.355 20 K HA 0.105 4.427 4.320 0.004 0.000 0.270 20 K C -0.299 176.358 176.600 0.095 0.000 1.003 20 K CA -0.302 56.057 56.287 0.120 0.000 0.957 20 K CB 0.512 33.056 32.500 0.073 0.000 0.939 20 K HN 0.477 nan 8.250 nan 0.000 0.482 21 K N 1.702 122.150 120.400 0.079 0.000 2.258 21 K HA 0.181 4.503 4.320 0.004 0.000 0.284 21 K C -0.326 176.285 176.600 0.018 0.000 1.051 21 K CA -0.270 56.043 56.287 0.044 0.000 0.923 21 K CB 1.509 34.039 32.500 0.049 0.000 1.046 21 K HN 0.392 nan 8.250 nan 0.000 0.474 22 S N 1.092 116.785 115.700 -0.012 0.000 2.541 22 S HA 0.076 4.548 4.470 0.004 0.000 0.271 22 S C 0.089 174.667 174.600 -0.037 0.000 1.133 22 S CA -0.647 57.538 58.200 -0.024 0.000 0.876 22 S CB 1.706 64.881 63.200 -0.042 0.000 1.105 22 S HN 0.685 nan 8.310 nan 0.000 0.470 23 D N 2.135 122.518 120.400 -0.028 0.000 2.103 23 D HA 0.001 4.644 4.640 0.004 0.000 0.199 23 D C 0.450 176.725 176.300 -0.041 0.000 0.978 23 D CA 1.247 55.230 54.000 -0.029 0.000 0.829 23 D CB 0.080 40.870 40.800 -0.016 0.000 0.981 23 D HN 0.675 nan 8.370 nan 0.000 0.464 24 K N 0.850 121.225 120.400 -0.042 0.000 2.234 24 K HA 0.432 4.754 4.320 0.004 0.000 0.282 24 K C -2.599 173.932 176.600 -0.114 0.000 1.039 24 K CA -1.822 54.435 56.287 -0.051 0.000 0.928 24 K CB 1.111 33.600 32.500 -0.019 0.000 1.039 24 K HN -0.140 nan 8.250 nan 0.000 0.470 25 P HA -0.004 nan 4.420 nan 0.000 0.266 25 P C -0.643 176.332 177.300 -0.542 0.000 1.195 25 P CA 0.089 62.989 63.100 -0.334 0.000 0.768 25 P CB 0.456 31.955 31.700 -0.335 0.000 0.838 26 L N 2.586 123.463 121.223 -0.577 0.000 2.331 26 L HA 0.529 4.871 4.340 0.004 0.000 0.268 26 L C -0.268 176.118 176.870 -0.806 0.000 1.015 26 L CA -0.831 53.700 54.840 -0.515 0.000 0.807 26 L CB 0.807 42.725 42.059 -0.236 0.000 1.293 26 L HN 0.365 nan 8.230 nan 0.000 0.451 27 Y N -0.976 119.296 120.300 -0.047 0.000 2.576 27 Y HA 0.604 5.157 4.550 0.004 0.000 0.346 27 Y C 0.847 176.727 175.900 -0.034 0.000 1.018 27 Y CA -0.010 58.067 58.100 -0.038 0.000 1.050 27 Y CB 1.783 40.230 38.460 -0.022 0.000 1.280 27 Y HN 0.789 nan 8.280 nan 0.000 0.474 28 G N 1.694 110.589 108.800 0.158 0.000 2.596 28 G HA2 -0.400 3.562 3.960 0.004 0.000 0.295 28 G HA3 -0.400 3.562 3.960 0.004 0.000 0.295 28 G C 0.718 175.686 174.900 0.113 0.000 1.240 28 G CA 0.720 45.896 45.100 0.127 0.000 0.985 28 G HN 0.714 nan 8.290 nan 0.000 0.555 29 N N 0.906 119.696 118.700 0.149 0.000 2.364 29 N HA -0.043 4.699 4.740 0.004 0.000 0.183 29 N C 1.645 177.249 175.510 0.156 0.000 1.022 29 N CA 1.450 54.651 53.050 0.252 0.000 0.883 29 N CB -0.424 38.166 38.487 0.170 0.000 0.965 29 N HN 0.606 nan 8.380 nan 0.000 0.438 30 D N 0.878 121.308 120.400 0.049 0.000 2.309 30 D HA -0.041 4.602 4.640 0.004 0.000 0.212 30 D C 1.615 177.872 176.300 -0.072 0.000 0.968 30 D CA 0.545 54.554 54.000 0.015 0.000 0.882 30 D CB 0.138 40.952 40.800 0.023 0.000 0.918 30 D HN 0.181 nan 8.370 nan 0.000 0.503 31 R N -1.161 119.191 120.500 -0.247 0.000 2.152 31 R HA -0.004 4.339 4.340 0.004 0.000 0.232 31 R C 0.179 176.226 176.300 -0.421 0.000 1.117 31 R CA 0.513 56.363 56.100 -0.417 0.000 0.981 31 R CB -0.037 29.837 30.300 -0.711 0.000 0.870 31 R HN 0.199 nan 8.270 nan 0.000 0.451 32 F N 0.374 120.331 119.950 0.011 0.000 2.483 32 F HA 0.294 4.824 4.527 0.004 0.000 0.329 32 F C 0.342 176.115 175.800 -0.044 0.000 1.064 32 F CA -1.092 56.858 58.000 -0.085 0.000 0.986 32 F CB 1.429 40.338 39.000 -0.152 0.000 1.218 32 F HN -0.056 nan 8.300 nan 0.000 0.484 33 E N 0.206 120.470 120.200 0.108 0.000 2.449 33 E HA 0.846 5.199 4.350 0.004 0.000 0.278 33 E C -0.768 175.632 176.600 -0.334 0.000 0.992 33 E CA -1.355 55.055 56.400 0.017 0.000 0.807 33 E CB 2.445 32.267 29.700 0.203 0.000 1.350 33 E HN 0.941 nan 8.360 nan 0.000 0.462 34 G N -0.326 107.962 108.800 -0.854 0.000 2.361 34 G HA2 -0.132 3.830 3.960 0.004 0.000 0.331 34 G HA3 -0.132 3.830 3.960 0.004 0.000 0.331 34 G C -0.596 173.435 174.900 -1.448 0.000 1.324 34 G CA -0.321 43.731 45.100 -1.747 0.000 0.984 34 G HN 0.669 nan 8.290 nan 0.000 0.586 35 Y N -0.096 119.303 120.300 -1.501 0.000 2.128 35 Y HA -0.157 4.396 4.550 0.004 0.000 0.284 35 Y C 3.033 178.773 175.900 -0.267 0.000 1.154 35 Y CA 3.185 60.928 58.100 -0.595 0.000 1.149 35 Y CB -0.343 38.078 38.460 -0.066 0.000 0.976 35 Y HN 0.567 nan 8.280 nan 0.000 0.505 36 C N 0.090 119.410 119.300 0.033 0.000 2.435 36 C HA -0.139 4.324 4.460 0.004 0.000 0.279 36 C C 2.629 177.490 174.990 -0.215 0.000 1.321 36 C CA 0.482 59.453 59.018 -0.079 0.000 1.752 36 C CB -1.325 26.404 27.740 -0.018 0.000 1.959 36 C HN 0.606 nan 8.230 nan 0.000 0.500 37 I N 1.302 121.740 120.570 -0.219 0.000 2.252 37 I HA -0.115 4.058 4.170 0.004 0.000 0.245 37 I C 2.127 178.173 176.117 -0.119 0.000 1.102 37 I CA 1.711 62.922 61.300 -0.148 0.000 1.385 37 I CB -1.522 36.425 38.000 -0.088 0.000 1.064 37 I HN 0.292 nan 8.210 nan 0.000 0.414 38 D N 0.791 121.110 120.400 -0.135 0.000 2.117 38 D HA -0.172 4.470 4.640 0.004 0.000 0.197 38 D C 2.176 178.372 176.300 -0.172 0.000 0.987 38 D CA 0.930 54.887 54.000 -0.072 0.000 0.829 38 D CB -0.314 40.502 40.800 0.028 0.000 0.961 38 D HN 0.186 nan 8.370 nan 0.000 0.460 39 L N 0.489 121.521 121.223 -0.320 0.000 2.046 39 L HA -0.099 4.244 4.340 0.004 0.000 0.208 39 L C 2.031 178.757 176.870 -0.240 0.000 1.077 39 L CA 1.317 55.953 54.840 -0.340 0.000 0.747 39 L CB -0.676 41.072 42.059 -0.518 0.000 0.896 39 L HN 0.033 nan 8.230 nan 0.000 0.432 40 L N -0.138 120.939 121.223 -0.245 0.000 2.046 40 L HA -0.182 4.160 4.340 0.004 0.000 0.208 40 L C 2.711 179.438 176.870 -0.238 0.000 1.077 40 L CA 2.000 56.680 54.840 -0.267 0.000 0.747 40 L CB -0.827 41.013 42.059 -0.365 0.000 0.896 40 L HN 0.396 nan 8.230 nan 0.000 0.432 41 R N -0.721 119.705 120.500 -0.124 0.000 2.081 41 R HA -0.154 4.188 4.340 0.004 0.000 0.235 41 R C 2.122 178.377 176.300 -0.075 0.000 1.131 41 R CA 1.541 57.628 56.100 -0.021 0.000 0.960 41 R CB -0.144 30.178 30.300 0.037 0.000 0.856 41 R HN 0.423 nan 8.270 nan 0.000 0.436 42 E N 0.730 120.877 120.200 -0.088 0.000 2.077 42 E HA -0.189 4.163 4.350 0.004 0.000 0.193 42 E C 2.137 178.681 176.600 -0.093 0.000 0.989 42 E CA 1.104 57.457 56.400 -0.077 0.000 0.800 42 E CB -0.192 29.467 29.700 -0.069 0.000 0.746 42 E HN 0.425 nan 8.360 nan 0.000 0.452 43 L N 1.331 122.494 121.223 -0.100 0.000 2.046 43 L HA -0.196 4.147 4.340 0.004 0.000 0.208 43 L C 2.718 179.442 176.870 -0.243 0.000 1.077 43 L CA 1.605 56.417 54.840 -0.046 0.000 0.747 43 L CB -0.688 41.414 42.059 0.070 0.000 0.896 43 L HN 0.155 nan 8.230 nan 0.000 0.432 44 S N -1.666 113.706 115.700 -0.547 0.000 2.399 44 S HA -0.163 4.310 4.470 0.004 0.000 0.231 44 S C 1.890 176.189 174.600 -0.502 0.000 1.022 44 S CA 1.589 59.130 58.200 -1.100 0.000 0.983 44 S CB -0.639 62.168 63.200 -0.654 0.000 0.803 44 S HN 0.359 nan 8.310 nan 0.000 0.480 45 T N 2.550 116.957 114.554 -0.244 0.000 2.770 45 T HA 0.212 4.564 4.350 0.004 0.000 0.263 45 T C 1.751 176.397 174.700 -0.089 0.000 1.039 45 T CA 1.299 63.322 62.100 -0.127 0.000 1.142 45 T CB -0.389 68.437 68.868 -0.071 0.000 0.868 45 T HN 0.383 nan 8.240 nan 0.000 0.435 46 I N 0.463 120.990 120.570 -0.072 0.000 2.202 46 I HA -0.114 4.058 4.170 0.004 0.000 0.242 46 I C 1.995 178.122 176.117 0.017 0.000 1.091 46 I CA 1.061 62.353 61.300 -0.013 0.000 1.368 46 I CB -0.226 37.781 38.000 0.012 0.000 1.058 46 I HN 0.151 nan 8.210 nan 0.000 0.410 47 L N 0.225 121.468 121.223 0.033 0.000 2.131 47 L HA 0.142 4.485 4.340 0.004 0.000 0.206 47 L C 1.388 178.329 176.870 0.119 0.000 1.087 47 L CA 1.308 56.237 54.840 0.149 0.000 0.767 47 L CB -0.840 41.463 42.059 0.407 0.000 0.917 47 L HN 0.410 nan 8.230 nan 0.000 0.441 48 G N -0.445 108.343 108.800 -0.020 0.000 2.356 48 G HA2 -0.211 3.752 3.960 0.004 0.000 0.233 48 G HA3 -0.211 3.752 3.960 0.004 0.000 0.233 48 G C -0.119 174.847 174.900 0.110 0.000 1.105 48 G CA 0.018 45.123 45.100 0.007 0.000 0.861 48 G HN 0.244 nan 8.290 nan 0.000 0.493 49 F N -0.534 119.486 119.950 0.116 0.000 2.593 49 F HA 0.932 5.462 4.527 0.005 0.000 0.320 49 F C 0.222 176.106 175.800 0.141 0.000 1.060 49 F CA -1.018 57.053 58.000 0.120 0.000 0.940 49 F CB 1.171 40.230 39.000 0.098 0.000 1.268 49 F HN 0.383 nan 8.300 nan 0.000 0.475 50 T N -0.399 114.370 114.554 0.359 0.000 2.945 50 T HA 0.793 5.145 4.350 0.004 0.000 0.286 50 T C -1.233 173.689 174.700 0.371 0.000 1.025 50 T CA -0.582 61.638 62.100 0.200 0.000 1.039 50 T CB 1.733 70.629 68.868 0.046 0.000 1.068 50 T HN 1.026 nan 8.240 nan 0.000 0.497 51 Y N -1.763 118.636 120.300 0.164 0.000 2.638 51 Y HA 0.774 5.326 4.550 0.004 0.000 0.335 51 Y C -0.967 174.979 175.900 0.077 0.000 1.155 51 Y CA -1.342 56.837 58.100 0.131 0.000 1.046 51 Y CB 1.447 40.023 38.460 0.194 0.000 1.303 51 Y HN 0.878 nan 8.280 nan 0.000 0.460 52 E N 1.980 122.297 120.200 0.196 0.000 2.210 52 E HA 0.546 4.898 4.350 0.004 0.000 0.266 52 E C -1.585 175.133 176.600 0.198 0.000 0.883 52 E CA -0.866 55.617 56.400 0.140 0.000 0.761 52 E CB 1.527 31.274 29.700 0.079 0.000 1.156 52 E HN 0.737 nan 8.360 nan 0.000 0.412 53 I N 5.102 125.799 120.570 0.213 0.000 2.371 53 I HA 0.252 4.425 4.170 0.004 0.000 0.290 53 I C 0.258 176.401 176.117 0.044 0.000 1.028 53 I CA -0.266 61.086 61.300 0.087 0.000 1.345 53 I CB 0.685 38.694 38.000 0.015 0.000 1.407 53 I HN 0.438 nan 8.210 nan 0.000 0.501 54 R N 6.765 127.245 120.500 -0.034 0.000 2.562 54 R HA 0.700 5.043 4.340 0.004 0.000 0.298 54 R C -1.532 174.709 176.300 -0.098 0.000 0.961 54 R CA -0.852 55.236 56.100 -0.020 0.000 0.881 54 R CB 1.402 31.698 30.300 -0.007 0.000 1.159 54 R HN 0.500 nan 8.270 nan 0.000 0.450 55 L N 3.204 124.392 121.223 -0.058 0.000 2.326 55 L HA 0.256 4.598 4.340 0.004 0.000 0.278 55 L C 0.513 177.339 176.870 -0.073 0.000 1.092 55 L CA -1.160 53.618 54.840 -0.103 0.000 0.810 55 L CB 1.665 43.702 42.059 -0.037 0.000 1.153 55 L HN 0.524 nan 8.230 nan 0.000 0.439 56 V N 4.488 124.336 119.914 -0.111 0.000 2.584 56 V HA -0.079 4.043 4.120 0.004 0.000 0.303 56 V C 1.442 177.507 176.094 -0.049 0.000 1.035 56 V CA 0.206 62.452 62.300 -0.090 0.000 1.172 56 V CB 0.580 32.326 31.823 -0.130 0.000 0.896 56 V HN 0.826 nan 8.190 nan 0.000 0.486 57 E N 4.301 124.486 120.200 -0.025 0.000 2.110 57 E HA -0.161 4.191 4.350 0.004 0.000 0.193 57 E C 1.459 178.060 176.600 0.001 0.000 0.988 57 E CA 1.714 58.112 56.400 -0.002 0.000 0.804 57 E CB -0.102 29.601 29.700 0.006 0.000 0.745 57 E HN 1.081 nan 8.360 nan 0.000 0.458 58 D N -0.716 119.683 120.400 -0.003 0.000 2.340 58 D HA 0.026 4.669 4.640 0.004 0.000 0.220 58 D C 1.187 177.489 176.300 0.004 0.000 1.039 58 D CA 0.754 54.759 54.000 0.009 0.000 0.866 58 D CB -0.176 40.636 40.800 0.020 0.000 0.913 58 D HN 0.154 nan 8.370 nan 0.000 0.523 59 G N 0.347 109.132 108.800 -0.024 0.000 2.203 59 G HA2 -0.325 3.638 3.960 0.004 0.000 0.263 59 G HA3 -0.325 3.638 3.960 0.004 0.000 0.263 59 G C -0.008 174.859 174.900 -0.054 0.000 1.012 59 G CA 0.550 45.623 45.100 -0.044 0.000 0.749 59 G HN 0.513 nan 8.290 nan 0.000 0.512 60 K N -1.694 118.676 120.400 -0.051 0.000 2.267 60 K HA 0.604 4.927 4.320 0.004 0.000 0.246 60 K C 0.518 177.088 176.600 -0.050 0.000 0.954 60 K CA -1.098 55.198 56.287 0.015 0.000 0.824 60 K CB 1.315 33.869 32.500 0.089 0.000 1.167 60 K HN 0.001 nan 8.250 nan 0.000 0.431 61 Y N 0.556 120.894 120.300 0.063 0.000 2.176 61 Y HA 0.093 4.645 4.550 0.003 0.000 0.291 61 Y C 1.128 177.093 175.900 0.108 0.000 1.122 61 Y CA 1.074 59.209 58.100 0.060 0.000 1.128 61 Y CB 0.552 39.049 38.460 0.062 0.000 1.005 61 Y HN 0.797 nan 8.280 nan 0.000 0.509 62 G N -0.699 108.304 108.800 0.339 0.000 2.196 62 G HA2 0.482 4.445 3.960 0.004 0.000 0.215 62 G HA3 0.482 4.445 3.960 0.004 0.000 0.215 62 G C -1.736 173.442 174.900 0.463 0.000 1.640 62 G CA -0.465 44.862 45.100 0.379 0.000 0.946 62 G HN 0.431 nan 8.290 nan 0.000 0.710 63 A N 1.961 124.957 122.820 0.293 0.000 2.594 63 A HA 0.912 5.234 4.320 0.004 0.000 0.291 63 A C -0.425 176.853 177.584 -0.510 0.000 1.105 63 A CA -0.606 51.389 52.037 -0.071 0.000 0.694 63 A CB 1.988 20.971 19.000 -0.028 0.000 1.291 63 A HN 0.964 nan 8.150 nan 0.000 0.410 64 Q N 0.834 120.025 119.800 -1.015 0.000 2.257 64 Q HA 0.234 4.577 4.340 0.004 0.000 0.255 64 Q C -0.904 174.827 176.000 -0.448 0.000 0.920 64 Q CA -0.543 54.642 55.803 -1.030 0.000 0.927 64 Q CB 0.999 28.951 28.738 -1.309 0.000 1.229 64 Q HN 0.776 nan 8.270 nan 0.000 0.433 65 D N 3.050 123.273 120.400 -0.296 0.000 2.383 65 D HA -0.064 4.579 4.640 0.004 0.000 0.252 65 D C -0.011 176.214 176.300 -0.125 0.000 1.166 65 D CA -0.045 53.867 54.000 -0.146 0.000 0.879 65 D CB 1.077 41.825 40.800 -0.086 0.000 1.164 65 D HN 0.604 nan 8.370 nan 0.000 0.462 66 D N 3.023 123.377 120.400 -0.078 0.000 2.133 66 D HA -0.162 4.481 4.640 0.004 0.000 0.195 66 D C 1.963 178.242 176.300 -0.035 0.000 0.997 66 D CA 1.032 55.003 54.000 -0.048 0.000 0.840 66 D CB 0.230 41.027 40.800 -0.004 0.000 0.947 66 D HN 0.283 nan 8.370 nan 0.000 0.452 67 V N 1.537 121.436 119.914 -0.025 0.000 2.239 67 V HA -0.198 3.925 4.120 0.004 0.000 0.242 67 V C 1.604 177.688 176.094 -0.018 0.000 1.038 67 V CA 1.988 64.280 62.300 -0.014 0.000 1.002 67 V CB -0.557 31.263 31.823 -0.006 0.000 0.641 67 V HN 0.272 nan 8.190 nan 0.000 0.449 68 N N 0.181 118.868 118.700 -0.023 0.000 2.230 68 N HA 0.205 4.947 4.740 0.004 0.000 0.202 68 N C 1.292 176.789 175.510 -0.022 0.000 1.119 68 N CA 0.741 53.782 53.050 -0.015 0.000 0.851 68 N CB 0.438 38.922 38.487 -0.005 0.000 0.990 68 N HN 0.502 nan 8.380 nan 0.000 0.497 69 G N -0.363 108.405 108.800 -0.053 0.000 2.196 69 G HA2 -0.352 3.611 3.960 0.004 0.000 0.268 69 G HA3 -0.352 3.611 3.960 0.004 0.000 0.268 69 G C -0.285 174.572 174.900 -0.072 0.000 0.975 69 G CA 0.428 45.486 45.100 -0.070 0.000 0.648 69 G HN 0.530 nan 8.290 nan 0.000 0.538 70 Q N -1.111 118.657 119.800 -0.055 0.000 2.293 70 Q HA 0.464 4.806 4.340 0.004 0.000 0.251 70 Q C -0.043 175.922 176.000 -0.058 0.000 0.930 70 Q CA -0.499 55.311 55.803 0.011 0.000 0.893 70 Q CB 0.792 29.549 28.738 0.032 0.000 1.215 70 Q HN 0.424 nan 8.270 nan 0.000 0.425 71 W N 1.892 123.190 121.300 -0.003 0.000 2.332 71 W HA 0.193 4.856 4.660 0.005 0.000 0.351 71 W C 0.441 176.961 176.519 0.002 0.000 1.195 71 W CA -0.031 57.314 57.345 0.000 0.000 1.334 71 W CB 0.698 30.150 29.460 -0.014 0.000 1.206 71 W HN 0.714 nan 8.180 nan 0.000 0.637 72 N N 0.045 118.916 118.700 0.285 0.000 3.091 72 N HA 0.766 5.508 4.740 0.004 0.000 0.329 72 N C 0.346 175.963 175.510 0.178 0.000 1.430 72 N CA -0.075 53.078 53.050 0.172 0.000 0.755 72 N CB 0.087 38.636 38.487 0.104 0.000 1.626 72 N HN 0.742 nan 8.380 nan 0.000 0.614 73 G N -0.397 108.464 108.800 0.101 0.000 2.601 73 G HA2 -0.314 3.648 3.960 0.004 0.000 0.261 73 G HA3 -0.314 3.648 3.960 0.004 0.000 0.261 73 G C 0.636 175.546 174.900 0.017 0.000 1.289 73 G CA 0.552 45.688 45.100 0.061 0.000 0.920 73 G HN 0.667 nan 8.290 nan 0.000 0.571 74 M N -0.440 119.149 119.600 -0.019 0.000 2.213 74 M HA -0.080 4.402 4.480 0.004 0.000 0.263 74 M C 2.775 179.027 176.300 -0.080 0.000 1.062 74 M CA 1.838 57.097 55.300 -0.068 0.000 1.105 74 M CB -0.442 32.100 32.600 -0.096 0.000 1.385 74 M HN 0.383 nan 8.290 nan 0.000 0.417 75 V N 0.106 119.995 119.914 -0.042 0.000 2.295 75 V HA -0.275 3.847 4.120 0.004 0.000 0.246 75 V C 2.390 178.385 176.094 -0.164 0.000 1.049 75 V CA 2.003 64.203 62.300 -0.168 0.000 1.024 75 V CB -0.750 30.944 31.823 -0.215 0.000 0.648 75 V HN 0.417 nan 8.190 nan 0.000 0.447 76 R N 0.556 121.045 120.500 -0.018 0.000 2.120 76 R HA -0.136 4.207 4.340 0.004 0.000 0.234 76 R C 2.111 178.371 176.300 -0.067 0.000 1.123 76 R CA 1.588 57.687 56.100 -0.002 0.000 0.975 76 R CB -0.549 29.808 30.300 0.095 0.000 0.866 76 R HN 0.625 nan 8.270 nan 0.000 0.446 77 E N -0.012 120.145 120.200 -0.073 0.000 2.085 77 E HA -0.204 4.148 4.350 0.004 0.000 0.194 77 E C 1.932 178.442 176.600 -0.149 0.000 0.994 77 E CA 1.571 57.917 56.400 -0.091 0.000 0.801 77 E CB -0.164 29.487 29.700 -0.083 0.000 0.743 77 E HN 0.359 nan 8.360 nan 0.000 0.453 78 L N 0.502 121.606 121.223 -0.199 0.000 2.072 78 L HA -0.148 4.194 4.340 0.004 0.000 0.205 78 L C 2.484 179.122 176.870 -0.387 0.000 1.079 78 L CA 0.776 55.452 54.840 -0.273 0.000 0.752 78 L CB -0.329 41.554 42.059 -0.293 0.000 0.906 78 L HN 0.120 nan 8.230 nan 0.000 0.436 79 I N 0.036 120.406 120.570 -0.335 0.000 2.264 79 I HA -0.300 3.872 4.170 0.004 0.000 0.248 79 I C 1.542 177.435 176.117 -0.373 0.000 1.111 79 I CA 1.228 62.320 61.300 -0.347 0.000 1.382 79 I CB -0.333 37.537 38.000 -0.217 0.000 1.060 79 I HN 0.261 nan 8.210 nan 0.000 0.418 80 D N -0.646 119.613 120.400 -0.235 0.000 2.349 80 D HA -0.050 4.592 4.640 0.004 0.000 0.224 80 D C 0.509 176.783 176.300 -0.044 0.000 1.029 80 D CA 0.466 54.408 54.000 -0.097 0.000 0.879 80 D CB -0.072 40.708 40.800 -0.034 0.000 0.906 80 D HN 0.318 nan 8.370 nan 0.000 0.528 81 H N -0.988 118.051 119.070 -0.051 0.000 2.936 81 H HA -0.155 4.403 4.556 0.004 0.000 0.276 81 H C 1.109 176.410 175.328 -0.045 0.000 1.216 81 H CA 0.879 56.897 56.048 -0.050 0.000 1.132 81 H CB -1.444 28.296 29.762 -0.038 0.000 1.303 81 H HN 0.338 nan 8.280 nan 0.000 0.370 82 K N 0.054 120.453 120.400 -0.002 0.000 2.288 82 K HA 0.305 4.628 4.320 0.004 0.000 0.201 82 K C 1.110 177.697 176.600 -0.023 0.000 1.048 82 K CA 1.006 57.290 56.287 -0.005 0.000 0.956 82 K CB 0.603 33.090 32.500 -0.021 0.000 0.746 82 K HN 0.311 nan 8.250 nan 0.000 0.461 83 A N 0.437 123.226 122.820 -0.051 0.000 2.498 83 A HA 0.283 4.606 4.320 0.004 0.000 0.298 83 A C -0.553 176.978 177.584 -0.088 0.000 1.075 83 A CA -0.792 51.200 52.037 -0.075 0.000 0.714 83 A CB 1.327 20.264 19.000 -0.104 0.000 1.299 83 A HN -0.063 nan 8.150 nan 0.000 0.407 84 D N -0.031 120.297 120.400 -0.120 0.000 2.240 84 D HA 0.188 4.831 4.640 0.004 0.000 0.206 84 D C 0.111 176.285 176.300 -0.211 0.000 0.963 84 D CA 1.294 55.201 54.000 -0.154 0.000 0.863 84 D CB 0.298 40.954 40.800 -0.241 0.000 0.973 84 D HN 0.430 nan 8.370 nan 0.000 0.501 85 L N -0.365 120.718 121.223 -0.233 0.000 2.465 85 L HA 0.601 4.943 4.340 0.004 0.000 0.257 85 L C -1.202 175.554 176.870 -0.189 0.000 0.988 85 L CA -1.081 53.620 54.840 -0.232 0.000 0.827 85 L CB 2.502 44.376 42.059 -0.308 0.000 1.397 85 L HN -0.268 nan 8.230 nan 0.000 0.410 86 A N 1.710 124.434 122.820 -0.159 0.000 2.311 86 A HA 0.766 5.088 4.320 0.004 0.000 0.306 86 A C -1.040 176.493 177.584 -0.084 0.000 1.189 86 A CA -0.454 51.503 52.037 -0.132 0.000 0.791 86 A CB 1.369 20.295 19.000 -0.124 0.000 1.172 86 A HN 0.340 nan 8.150 nan 0.000 0.481 87 V N 2.197 122.045 119.914 -0.110 0.000 2.325 87 V HA 0.773 4.896 4.120 0.004 0.000 0.280 87 V C 0.270 176.310 176.094 -0.090 0.000 1.016 87 V CA 0.497 62.747 62.300 -0.084 0.000 0.818 87 V CB 0.452 32.175 31.823 -0.166 0.000 1.019 87 V HN 1.478 nan 8.190 nan 0.000 0.434 88 A N 6.502 129.323 122.820 0.002 0.000 2.540 88 A HA 0.858 5.180 4.320 0.004 0.000 0.291 88 A C -3.065 174.473 177.584 -0.077 0.000 1.083 88 A CA -1.031 50.969 52.037 -0.062 0.000 0.650 88 A CB 1.639 20.574 19.000 -0.108 0.000 1.292 88 A HN 0.417 nan 8.150 nan 0.000 0.435 89 P HA 0.307 nan 4.420 nan 0.000 0.230 89 P C -0.818 175.995 177.300 -0.812 0.000 1.791 89 P CA 0.169 62.494 63.100 -1.292 0.000 1.020 89 P CB -0.391 30.149 31.700 -1.933 0.000 1.977 90 L N 1.789 122.862 121.223 -0.251 0.000 2.255 90 L HA 0.552 4.894 4.340 0.004 0.000 0.289 90 L C 0.170 177.138 176.870 0.163 0.000 1.046 90 L CA -0.805 54.090 54.840 0.091 0.000 0.816 90 L CB 0.652 42.853 42.059 0.236 0.000 1.197 90 L HN 0.151 nan 8.230 nan 0.000 0.427 91 A N 6.198 129.101 122.820 0.138 0.000 2.488 91 A HA 0.340 4.662 4.320 0.004 0.000 0.249 91 A C 0.128 177.555 177.584 -0.262 0.000 1.083 91 A CA -0.160 51.894 52.037 0.028 0.000 0.768 91 A CB -0.344 18.649 19.000 -0.012 0.000 1.017 91 A HN 0.729 nan 8.150 nan 0.000 0.496 92 I N 3.222 123.448 120.570 -0.573 0.000 2.363 92 I HA 0.253 4.426 4.170 0.004 0.000 0.292 92 I C 0.729 176.529 176.117 -0.528 0.000 1.075 92 I CA 0.340 60.949 61.300 -1.151 0.000 1.333 92 I CB 0.512 37.988 38.000 -0.873 0.000 1.415 92 I HN 0.782 nan 8.210 nan 0.000 0.502 93 T N 1.740 116.080 114.554 -0.357 0.000 2.906 93 T HA 0.240 4.592 4.350 0.004 0.000 0.295 93 T C 0.570 175.304 174.700 0.056 0.000 1.061 93 T CA -0.684 61.382 62.100 -0.057 0.000 1.000 93 T CB 1.448 70.345 68.868 0.049 0.000 1.103 93 T HN 0.474 nan 8.240 nan 0.000 0.486 94 Y N 2.893 123.191 120.300 -0.003 0.000 2.165 94 Y HA -0.144 4.408 4.550 0.004 0.000 0.286 94 Y C 2.338 178.289 175.900 0.086 0.000 1.155 94 Y CA 2.542 60.660 58.100 0.029 0.000 1.164 94 Y CB -0.709 37.759 38.460 0.013 0.000 0.978 94 Y HN 0.561 nan 8.280 nan 0.000 0.513 95 V N -0.959 119.009 119.914 0.090 0.000 2.407 95 V HA -0.233 3.889 4.120 0.004 0.000 0.248 95 V C 2.246 178.416 176.094 0.127 0.000 1.055 95 V CA 2.103 64.464 62.300 0.102 0.000 1.049 95 V CB -0.825 31.161 31.823 0.272 0.000 0.662 95 V HN 0.327 nan 8.190 nan 0.000 0.455 96 R N 0.358 120.930 120.500 0.119 0.000 2.090 96 R HA -0.035 4.308 4.340 0.004 0.000 0.228 96 R C 2.409 178.688 176.300 -0.036 0.000 1.110 96 R CA 1.599 57.666 56.100 -0.054 0.000 0.973 96 R CB -0.372 30.055 30.300 0.211 0.000 0.869 96 R HN 0.626 nan 8.270 nan 0.000 0.440 97 E N 0.713 120.966 120.200 0.088 0.000 2.267 97 E HA -0.202 4.150 4.350 0.004 0.000 0.197 97 E C 1.468 177.996 176.600 -0.120 0.000 0.998 97 E CA 0.962 57.390 56.400 0.047 0.000 0.830 97 E CB 0.055 29.788 29.700 0.055 0.000 0.751 97 E HN 0.433 nan 8.360 nan 0.000 0.491 98 E N -0.089 119.985 120.200 -0.210 0.000 2.274 98 E HA -0.113 4.239 4.350 0.004 0.000 0.194 98 E C 1.892 178.398 176.600 -0.157 0.000 0.996 98 E CA 1.247 57.533 56.400 -0.190 0.000 0.840 98 E CB 0.371 29.958 29.700 -0.189 0.000 0.772 98 E HN 0.265 nan 8.360 nan 0.000 0.491 99 V N -1.811 117.955 119.914 -0.247 0.000 3.539 99 V HA 0.275 4.397 4.120 0.004 0.000 0.262 99 V C 0.722 176.609 176.094 -0.345 0.000 1.381 99 V CA -0.358 61.756 62.300 -0.311 0.000 1.060 99 V CB -0.191 31.322 31.823 -0.517 0.000 0.842 99 V HN 0.117 nan 8.190 nan 0.000 0.445 100 I N -2.658 117.689 120.570 -0.373 0.000 3.174 100 I HA 0.793 4.966 4.170 0.004 0.000 0.313 100 I C -1.546 174.356 176.117 -0.359 0.000 1.155 100 I CA -0.785 60.270 61.300 -0.409 0.000 0.977 100 I CB 2.226 39.879 38.000 -0.577 0.000 1.248 100 I HN -0.204 nan 8.210 nan 0.000 0.453 101 D N 1.695 121.882 120.400 -0.355 0.000 2.217 101 D HA 0.613 5.255 4.640 0.004 0.000 0.248 101 D C -1.295 174.783 176.300 -0.371 0.000 1.008 101 D CA 0.210 54.079 54.000 -0.218 0.000 0.914 101 D CB 1.863 42.600 40.800 -0.105 0.000 1.182 101 D HN 0.344 nan 8.370 nan 0.000 0.451 102 F N 0.048 119.977 119.950 -0.036 0.000 2.563 102 F HA 0.289 4.819 4.527 0.004 0.000 0.316 102 F C 1.056 176.864 175.800 0.013 0.000 1.076 102 F CA -0.905 57.087 58.000 -0.013 0.000 0.921 102 F CB 1.521 40.509 39.000 -0.019 0.000 1.209 102 F HN 0.163 nan 8.300 nan 0.000 0.462 103 S N 1.568 117.420 115.700 0.253 0.000 2.617 103 S HA 0.351 4.823 4.470 0.004 0.000 0.259 103 S C 0.005 174.705 174.600 0.166 0.000 1.301 103 S CA -0.948 57.363 58.200 0.185 0.000 0.984 103 S CB 0.544 63.864 63.200 0.200 0.000 0.954 103 S HN 0.401 nan 8.310 nan 0.000 0.572 104 K N 1.554 122.026 120.400 0.120 0.000 2.230 104 K HA 0.327 4.650 4.320 0.004 0.000 0.253 104 K C -2.400 174.242 176.600 0.070 0.000 1.008 104 K CA -1.873 54.458 56.287 0.073 0.000 0.910 104 K CB -0.433 32.105 32.500 0.064 0.000 0.994 104 K HN 0.524 nan 8.250 nan 0.000 0.495 105 P HA 0.051 nan 4.420 nan 0.000 0.271 105 P C 0.128 177.431 177.300 0.006 0.000 1.216 105 P CA -0.033 63.005 63.100 -0.104 0.000 0.776 105 P CB 0.131 31.727 31.700 -0.174 0.000 0.881 106 F N 0.609 120.631 119.950 0.120 0.000 2.746 106 F HA 0.488 5.017 4.527 0.004 0.000 0.297 106 F C 0.646 176.534 175.800 0.147 0.000 1.113 106 F CA -0.319 57.773 58.000 0.153 0.000 1.367 106 F CB 0.076 39.204 39.000 0.214 0.000 1.111 106 F HN 0.120 nan 8.300 nan 0.000 0.590 107 M N 1.145 120.680 119.600 -0.108 0.000 2.465 107 M HA 0.457 4.939 4.480 0.004 0.000 0.284 107 M C -1.407 174.714 176.300 -0.298 0.000 1.212 107 M CA -0.452 54.795 55.300 -0.089 0.000 0.910 107 M CB 2.281 34.900 32.600 0.032 0.000 1.725 107 M HN 0.120 nan 8.290 nan 0.000 0.477 108 T N 1.769 116.166 114.554 -0.261 0.000 2.932 108 T HA 0.912 5.265 4.350 0.004 0.000 0.289 108 T C -0.574 173.930 174.700 -0.326 0.000 1.039 108 T CA -0.658 61.263 62.100 -0.299 0.000 1.024 108 T CB 1.748 70.501 68.868 -0.192 0.000 1.090 108 T HN 0.884 nan 8.240 nan 0.000 0.496 109 L N -1.991 119.028 121.223 -0.340 0.000 3.104 109 L HA 0.983 5.326 4.340 0.004 0.000 0.290 109 L C -0.441 176.271 176.870 -0.264 0.000 0.993 109 L CA -1.111 53.548 54.840 -0.301 0.000 1.016 109 L CB 0.921 42.731 42.059 -0.416 0.000 1.599 109 L HN 1.135 nan 8.230 nan 0.000 0.365 110 G N -0.455 108.208 108.800 -0.228 0.000 2.660 110 G HA2 0.658 4.621 3.960 0.004 0.000 0.290 110 G HA3 0.658 4.621 3.960 0.004 0.000 0.290 110 G C -1.616 173.142 174.900 -0.235 0.000 1.432 110 G CA -0.937 44.019 45.100 -0.241 0.000 0.807 110 G HN 0.683 nan 8.290 nan 0.000 0.485 111 I N 1.198 121.578 120.570 -0.316 0.000 2.588 111 I HA 0.406 4.579 4.170 0.004 0.000 0.283 111 I C 0.804 176.789 176.117 -0.220 0.000 1.119 111 I CA 0.440 61.563 61.300 -0.295 0.000 1.419 111 I CB 1.445 39.162 38.000 -0.471 0.000 1.394 111 I HN 0.446 nan 8.210 nan 0.000 0.562 112 S N 5.805 121.416 115.700 -0.149 0.000 2.903 112 S HA 0.693 5.166 4.470 0.004 0.000 0.314 112 S C -0.912 173.636 174.600 -0.087 0.000 1.177 112 S CA -0.655 57.484 58.200 -0.102 0.000 0.859 112 S CB 1.201 64.363 63.200 -0.063 0.000 1.265 112 S HN 0.384 nan 8.310 nan 0.000 0.584 113 I N 2.203 122.742 120.570 -0.051 0.000 2.433 113 I HA 0.469 4.642 4.170 0.004 0.000 0.292 113 I C -1.144 174.996 176.117 0.039 0.000 1.001 113 I CA -0.724 60.550 61.300 -0.042 0.000 1.119 113 I CB 1.826 39.788 38.000 -0.064 0.000 1.289 113 I HN 0.409 nan 8.210 nan 0.000 0.438 114 L N 8.119 129.398 121.223 0.092 0.000 2.264 114 L HA 0.540 4.883 4.340 0.004 0.000 0.289 114 L C -1.257 175.783 176.870 0.283 0.000 1.044 114 L CA 0.228 55.181 54.840 0.188 0.000 0.807 114 L CB 0.590 42.808 42.059 0.265 0.000 1.192 114 L HN 0.517 nan 8.230 nan 0.000 0.425 115 Y N 3.800 124.144 120.300 0.073 0.000 2.900 115 Y HA 0.554 5.107 4.550 0.004 0.000 0.318 115 Y C -0.665 175.271 175.900 0.059 0.000 1.457 115 Y CA -1.372 56.767 58.100 0.066 0.000 1.082 115 Y CB 1.207 39.686 38.460 0.032 0.000 1.419 115 Y HN 0.561 nan 8.280 nan 0.000 0.459 116 R N 2.002 122.171 120.500 -0.553 0.000 2.500 116 R HA 0.384 4.727 4.340 0.004 0.000 0.275 116 R C -0.651 175.492 176.300 -0.262 0.000 1.051 116 R CA -0.758 55.099 56.100 -0.406 0.000 1.088 116 R CB 0.874 30.859 30.300 -0.524 0.000 1.063 116 R HN 0.500 nan 8.270 nan 0.000 0.511 117 K N 0.171 120.494 120.400 -0.129 0.000 2.219 117 K HA 0.119 4.442 4.320 0.004 0.000 0.258 117 K C 0.769 177.328 176.600 -0.069 0.000 1.008 117 K CA 0.719 56.967 56.287 -0.064 0.000 0.928 117 K CB 0.592 33.070 32.500 -0.037 0.000 0.983 117 K HN 0.848 nan 8.250 nan 0.000 0.484 118 G N 0.928 109.712 108.800 -0.027 0.000 2.153 118 G HA2 -0.282 3.681 3.960 0.004 0.000 0.252 118 G HA3 -0.282 3.681 3.960 0.004 0.000 0.252 118 G C 0.238 175.135 174.900 -0.004 0.000 0.994 118 G CA 0.813 45.904 45.100 -0.015 0.000 0.698 118 G HN 0.741 nan 8.290 nan 0.000 0.521 119 T N -2.520 112.042 114.554 0.013 0.000 2.897 119 T HA 0.754 5.106 4.350 0.004 0.000 0.278 119 T C -0.819 173.926 174.700 0.075 0.000 0.981 119 T CA -0.697 61.438 62.100 0.059 0.000 0.973 119 T CB 2.359 71.314 68.868 0.144 0.000 1.092 119 T HN 0.042 nan 8.240 nan 0.000 0.543 120 P HA 0.313 nan 4.420 nan 0.000 0.261 120 P C -0.219 177.115 177.300 0.057 0.000 1.352 120 P CA -0.274 62.859 63.100 0.056 0.000 0.891 120 P CB 0.031 31.755 31.700 0.041 0.000 1.383 121 I N 1.829 122.456 120.570 0.095 0.000 2.436 121 I HA 0.055 4.228 4.170 0.004 0.000 0.289 121 I C 0.815 176.957 176.117 0.043 0.000 1.083 121 I CA 0.447 61.777 61.300 0.049 0.000 1.372 121 I CB 0.510 38.529 38.000 0.031 0.000 1.408 121 I HN -0.101 nan 8.210 nan 0.000 0.516 122 D N 3.272 123.677 120.400 0.008 0.000 2.474 122 D HA 0.096 4.739 4.640 0.004 0.000 0.213 122 D C 0.488 176.786 176.300 -0.004 0.000 1.120 122 D CA 0.435 54.441 54.000 0.011 0.000 0.836 122 D CB 0.944 41.749 40.800 0.009 0.000 1.019 122 D HN 0.626 nan 8.370 nan 0.000 0.507 123 S N -1.473 114.210 115.700 -0.027 0.000 2.643 123 S HA 0.538 5.010 4.470 0.004 0.000 0.266 123 S C 0.761 175.323 174.600 -0.063 0.000 1.130 123 S CA -0.182 58.002 58.200 -0.027 0.000 0.817 123 S CB 1.201 64.397 63.200 -0.007 0.000 1.107 123 S HN -0.122 nan 8.310 nan 0.000 0.471 124 A N 0.899 123.703 122.820 -0.026 0.000 1.940 124 A HA -0.051 4.272 4.320 0.004 0.000 0.219 124 A C 1.596 179.141 177.584 -0.065 0.000 1.176 124 A CA 2.257 54.270 52.037 -0.040 0.000 0.631 124 A CB -1.388 17.716 19.000 0.173 0.000 0.814 124 A HN 0.831 nan 8.150 nan 0.000 0.446 125 D N 0.496 120.884 120.400 -0.019 0.000 2.133 125 D HA -0.148 4.494 4.640 0.004 0.000 0.195 125 D C 1.352 177.605 176.300 -0.077 0.000 0.997 125 D CA 1.562 55.537 54.000 -0.041 0.000 0.840 125 D CB -0.402 40.380 40.800 -0.030 0.000 0.947 125 D HN 0.428 nan 8.370 nan 0.000 0.452 126 D N -0.080 120.269 120.400 -0.085 0.000 2.144 126 D HA -0.076 4.567 4.640 0.004 0.000 0.199 126 D C 2.352 178.560 176.300 -0.152 0.000 0.984 126 D CA 0.338 54.283 54.000 -0.092 0.000 0.834 126 D CB -0.200 40.558 40.800 -0.070 0.000 0.955 126 D HN 0.255 nan 8.370 nan 0.000 0.465 127 L N 0.672 121.743 121.223 -0.253 0.000 2.044 127 L HA -0.080 4.262 4.340 0.004 0.000 0.205 127 L C 2.566 179.212 176.870 -0.373 0.000 1.075 127 L CA 0.949 55.540 54.840 -0.414 0.000 0.747 127 L CB -0.406 41.188 42.059 -0.775 0.000 0.903 127 L HN -0.037 nan 8.230 nan 0.000 0.435 128 A N 1.124 123.758 122.820 -0.309 0.000 1.940 128 A HA -0.229 4.093 4.320 0.004 0.000 0.219 128 A C 2.015 179.564 177.584 -0.057 0.000 1.176 128 A CA 2.094 54.047 52.037 -0.140 0.000 0.631 128 A CB -0.389 18.583 19.000 -0.048 0.000 0.814 128 A HN 0.439 nan 8.150 nan 0.000 0.446 129 K N 0.176 120.536 120.400 -0.066 0.000 2.505 129 K HA 0.097 4.420 4.320 0.004 0.000 0.192 129 K C 0.202 176.784 176.600 -0.029 0.000 1.025 129 K CA 0.525 56.793 56.287 -0.032 0.000 1.086 129 K CB -0.457 32.027 32.500 -0.027 0.000 0.840 129 K HN 0.668 nan 8.250 nan 0.000 0.514 130 Q N -1.764 118.003 119.800 -0.054 0.000 2.605 130 Q HA 0.534 4.877 4.340 0.004 0.000 0.296 130 Q C 0.065 176.020 176.000 -0.076 0.000 1.056 130 Q CA -0.528 55.251 55.803 -0.040 0.000 0.778 130 Q CB 1.188 29.904 28.738 -0.036 0.000 1.497 130 Q HN 0.036 nan 8.270 nan 0.000 0.443 131 T N -4.264 110.279 114.554 -0.018 0.000 3.041 131 T HA 0.319 4.672 4.350 0.004 0.000 0.276 131 T C 0.724 175.477 174.700 0.089 0.000 0.948 131 T CA -0.184 61.934 62.100 0.030 0.000 0.885 131 T CB 0.025 69.013 68.868 0.200 0.000 1.175 131 T HN 0.498 nan 8.240 nan 0.000 0.529 132 K N 1.020 121.455 120.400 0.058 0.000 2.097 132 K HA 0.217 4.540 4.320 0.004 0.000 0.205 132 K C 0.347 177.005 176.600 0.097 0.000 1.050 132 K CA 0.796 57.131 56.287 0.079 0.000 0.938 132 K CB -0.113 32.425 32.500 0.064 0.000 0.718 132 K HN 0.450 nan 8.250 nan 0.000 0.442 133 I N 2.310 122.919 120.570 0.066 0.000 2.312 133 I HA 0.046 4.218 4.170 0.004 0.000 0.291 133 I C 0.183 176.353 176.117 0.088 0.000 1.031 133 I CA -0.312 61.038 61.300 0.083 0.000 1.293 133 I CB 1.035 39.030 38.000 -0.009 0.000 1.403 133 I HN 0.081 nan 8.210 nan 0.000 0.484 134 E N 5.886 126.204 120.200 0.197 0.000 2.371 134 E HA 0.356 4.708 4.350 0.004 0.000 0.257 134 E C -1.393 175.273 176.600 0.109 0.000 1.134 134 E CA -0.203 56.353 56.400 0.260 0.000 0.919 134 E CB 1.099 31.050 29.700 0.418 0.000 1.025 134 E HN 0.504 nan 8.360 nan 0.000 0.438 135 Y N -2.282 118.066 120.300 0.080 0.000 2.592 135 Y HA 0.703 5.256 4.550 0.004 0.000 0.334 135 Y C -0.243 175.635 175.900 -0.036 0.000 1.136 135 Y CA -0.861 57.030 58.100 -0.348 0.000 1.042 135 Y CB 1.229 39.468 38.460 -0.368 0.000 1.325 135 Y HN 0.603 nan 8.280 nan 0.000 0.457 136 G N 0.107 108.944 108.800 0.062 0.000 2.578 136 G HA2 0.852 4.815 3.960 0.004 0.000 0.302 136 G HA3 0.852 4.815 3.960 0.004 0.000 0.302 136 G C -1.825 173.266 174.900 0.318 0.000 1.243 136 G CA -0.326 44.941 45.100 0.279 0.000 0.843 136 G HN 1.574 nan 8.290 nan 0.000 0.486 137 A N -1.765 121.309 122.820 0.423 0.000 2.557 137 A HA 0.746 5.069 4.320 0.004 0.000 0.292 137 A C -1.133 176.739 177.584 0.480 0.000 1.139 137 A CA -0.321 51.905 52.037 0.315 0.000 0.665 137 A CB 0.821 19.907 19.000 0.142 0.000 1.285 137 A HN 1.565 nan 8.150 nan 0.000 0.433 138 V N 1.647 121.781 119.914 0.367 0.000 2.572 138 V HA 0.175 4.297 4.120 0.004 0.000 0.291 138 V C 0.786 177.037 176.094 0.261 0.000 1.039 138 V CA 0.054 62.563 62.300 0.349 0.000 1.055 138 V CB 0.982 32.977 31.823 0.286 0.000 0.969 138 V HN 0.846 nan 8.190 nan 0.000 0.482 139 E N 3.705 124.049 120.200 0.241 0.000 2.360 139 E HA 0.046 4.398 4.350 0.004 0.000 0.269 139 E C -0.114 176.603 176.600 0.195 0.000 1.022 139 E CA -0.174 56.351 56.400 0.209 0.000 0.887 139 E CB 0.265 30.066 29.700 0.168 0.000 0.990 139 E HN 0.768 nan 8.360 nan 0.000 0.426 140 D N 1.849 122.354 120.400 0.176 0.000 2.907 140 D HA -0.145 4.498 4.640 0.004 0.000 0.226 140 D C -0.261 176.157 176.300 0.197 0.000 1.141 140 D CA 1.323 55.418 54.000 0.157 0.000 0.779 140 D CB -1.342 39.544 40.800 0.144 0.000 1.095 140 D HN 0.539 nan 8.370 nan 0.000 0.430 141 G N -1.605 107.298 108.800 0.171 0.000 2.788 141 G HA2 0.653 4.615 3.960 0.004 0.000 0.293 141 G HA3 0.653 4.615 3.960 0.004 0.000 0.293 141 G C 1.028 175.982 174.900 0.089 0.000 1.305 141 G CA 0.002 45.177 45.100 0.125 0.000 1.005 141 G HN 0.153 nan 8.290 nan 0.000 0.496 142 A N -0.849 121.993 122.820 0.036 0.000 1.972 142 A HA 0.030 4.352 4.320 0.004 0.000 0.219 142 A C 2.353 179.974 177.584 0.062 0.000 1.169 142 A CA 2.583 54.652 52.037 0.052 0.000 0.635 142 A CB -0.863 18.142 19.000 0.008 0.000 0.810 142 A HN 0.560 nan 8.150 nan 0.000 0.446 143 T N -0.410 114.168 114.554 0.039 0.000 2.777 143 T HA -0.137 4.215 4.350 0.004 0.000 0.266 143 T C 1.951 176.824 174.700 0.289 0.000 1.040 143 T CA 1.477 63.639 62.100 0.104 0.000 1.141 143 T CB -0.281 68.606 68.868 0.031 0.000 0.868 143 T HN 0.506 nan 8.240 nan 0.000 0.444 144 M N 1.010 120.743 119.600 0.222 0.000 2.065 144 M HA -0.189 4.293 4.480 0.004 0.000 0.259 144 M C 2.251 178.586 176.300 0.059 0.000 1.069 144 M CA 1.790 57.239 55.300 0.248 0.000 1.110 144 M CB -0.628 32.105 32.600 0.221 0.000 1.328 144 M HN 0.185 nan 8.290 nan 0.000 0.405 145 T N 0.628 115.190 114.554 0.014 0.000 2.759 145 T HA -0.201 4.152 4.350 0.004 0.000 0.269 145 T C 1.309 175.940 174.700 -0.114 0.000 1.042 145 T CA 1.757 63.800 62.100 -0.095 0.000 1.140 145 T CB -0.620 68.240 68.868 -0.014 0.000 0.864 145 T HN 0.500 nan 8.240 nan 0.000 0.455 146 F N 1.224 121.076 119.950 -0.163 0.000 2.043 146 F HA -0.159 4.370 4.527 0.004 0.000 0.297 146 F C 1.754 177.326 175.800 -0.381 0.000 1.121 146 F CA 1.467 59.295 58.000 -0.286 0.000 1.199 146 F CB -0.558 38.206 39.000 -0.393 0.000 0.968 146 F HN 0.127 nan 8.300 nan 0.000 0.478 147 F N 0.671 120.634 119.950 0.021 0.000 2.171 147 F HA -0.143 4.385 4.527 0.003 0.000 0.300 147 F C 2.511 178.051 175.800 -0.432 0.000 1.090 147 F CA 1.809 59.788 58.000 -0.035 0.000 1.293 147 F CB -0.754 38.421 39.000 0.291 0.000 1.013 147 F HN -0.060 nan 8.300 nan 0.000 0.486 148 K N 0.286 120.187 120.400 -0.832 0.000 2.097 148 K HA -0.168 4.155 4.320 0.004 0.000 0.206 148 K C 1.689 177.872 176.600 -0.695 0.000 1.049 148 K CA 1.236 56.601 56.287 -1.537 0.000 0.933 148 K CB 0.122 31.793 32.500 -1.382 0.000 0.717 148 K HN -0.036 nan 8.250 nan 0.000 0.442 149 K N 0.380 120.501 120.400 -0.464 0.000 2.352 149 K HA 0.103 4.425 4.320 0.004 0.000 0.194 149 K C 0.635 177.055 176.600 -0.299 0.000 1.038 149 K CA 0.095 56.196 56.287 -0.310 0.000 1.023 149 K CB 0.330 32.688 32.500 -0.236 0.000 0.840 149 K HN 0.000 nan 8.250 nan 0.000 0.519 150 S N 1.644 117.096 115.700 -0.414 0.000 2.560 150 S HA 0.027 4.499 4.470 0.004 0.000 0.284 150 S C 0.801 175.298 174.600 -0.170 0.000 1.327 150 S CA 0.026 57.992 58.200 -0.390 0.000 1.055 150 S CB 0.415 63.298 63.200 -0.529 0.000 0.868 150 S HN 0.001 nan 8.310 nan 0.000 0.506 151 K N 3.274 123.592 120.400 -0.138 0.000 2.372 151 K HA 0.252 4.574 4.320 0.004 0.000 0.200 151 K C -0.081 176.476 176.600 -0.072 0.000 1.022 151 K CA -0.127 56.114 56.287 -0.076 0.000 1.125 151 K CB 0.055 32.513 32.500 -0.070 0.000 0.855 151 K HN 0.528 nan 8.250 nan 0.000 0.524 152 I N 2.843 123.356 120.570 -0.095 0.000 2.517 152 I HA -0.086 4.086 4.170 0.004 0.000 0.285 152 I C 1.912 177.937 176.117 -0.154 0.000 1.106 152 I CA 0.427 61.628 61.300 -0.165 0.000 1.402 152 I CB 0.679 38.497 38.000 -0.304 0.000 1.399 152 I HN 0.100 nan 8.210 nan 0.000 0.535 153 S N 4.292 119.916 115.700 -0.127 0.000 2.365 153 S HA -0.235 4.238 4.470 0.004 0.000 0.225 153 S C 1.706 176.272 174.600 -0.057 0.000 1.039 153 S CA 1.970 60.132 58.200 -0.064 0.000 1.033 153 S CB -0.667 62.499 63.200 -0.055 0.000 0.887 153 S HN 0.730 nan 8.310 nan 0.000 0.447 154 T N 1.332 115.779 114.554 -0.179 0.000 2.720 154 T HA -0.088 4.265 4.350 0.004 0.000 0.268 154 T C 1.480 176.240 174.700 0.100 0.000 1.037 154 T CA 1.867 63.890 62.100 -0.127 0.000 1.144 154 T CB -0.612 68.087 68.868 -0.282 0.000 0.864 154 T HN 0.708 nan 8.240 nan 0.000 0.444 155 Y N 0.624 121.032 120.300 0.181 0.000 2.337 155 Y HA 0.008 4.560 4.550 0.004 0.000 0.293 155 Y C 2.560 178.686 175.900 0.377 0.000 1.123 155 Y CA 0.139 58.445 58.100 0.344 0.000 1.201 155 Y CB -0.108 38.420 38.460 0.113 0.000 1.011 155 Y HN 0.163 nan 8.280 nan 0.000 0.545 156 D N 0.883 121.478 120.400 0.324 0.000 2.117 156 D HA -0.161 4.482 4.640 0.004 0.000 0.198 156 D C 2.008 178.506 176.300 0.330 0.000 0.982 156 D CA 1.203 55.386 54.000 0.306 0.000 0.828 156 D CB -0.021 40.876 40.800 0.161 0.000 0.967 156 D HN 0.086 nan 8.370 nan 0.000 0.464 157 K N -0.554 119.994 120.400 0.247 0.000 2.063 157 K HA -0.131 4.192 4.320 0.004 0.000 0.208 157 K C 2.208 178.996 176.600 0.314 0.000 1.048 157 K CA 1.153 57.572 56.287 0.220 0.000 0.928 157 K CB -0.059 32.528 32.500 0.145 0.000 0.713 157 K HN 0.198 nan 8.250 nan 0.000 0.442 158 M N -0.665 119.173 119.600 0.397 0.000 2.175 158 M HA -0.187 4.295 4.480 0.004 0.000 0.264 158 M C 2.022 178.640 176.300 0.529 0.000 1.063 158 M CA 1.339 56.938 55.300 0.499 0.000 1.119 158 M CB -0.369 32.459 32.600 0.380 0.000 1.377 158 M HN 0.413 nan 8.290 nan 0.000 0.415 159 W N 1.210 122.722 121.300 0.353 0.000 2.358 159 W HA -0.187 4.473 4.660 0.001 0.000 0.303 159 W C 2.207 178.843 176.519 0.195 0.000 1.208 159 W CA 1.526 59.034 57.345 0.272 0.000 1.274 159 W CB -0.090 29.530 29.460 0.267 0.000 1.138 159 W HN 0.224 nan 8.180 nan 0.000 0.515 160 A N 0.393 123.282 122.820 0.115 0.000 1.940 160 A HA -0.264 4.059 4.320 0.004 0.000 0.219 160 A C 1.824 179.348 177.584 -0.100 0.000 1.176 160 A CA 1.718 53.722 52.037 -0.054 0.000 0.631 160 A CB -1.510 17.538 19.000 0.080 0.000 0.814 160 A HN 0.467 nan 8.150 nan 0.000 0.446 161 F N 0.053 119.936 119.950 -0.111 0.000 2.084 161 F HA -0.152 4.378 4.527 0.005 0.000 0.296 161 F C 2.363 177.977 175.800 -0.310 0.000 1.111 161 F CA 2.168 60.059 58.000 -0.180 0.000 1.224 161 F CB -0.280 38.633 39.000 -0.144 0.000 0.991 161 F HN 0.147 nan 8.300 nan 0.000 0.471 162 M N -0.532 118.978 119.600 -0.151 0.000 2.080 162 M HA -0.240 4.243 4.480 0.004 0.000 0.260 162 M C 2.566 178.542 176.300 -0.538 0.000 1.068 162 M CA 1.947 57.060 55.300 -0.311 0.000 1.109 162 M CB -0.720 31.830 32.600 -0.082 0.000 1.342 162 M HN 0.316 nan 8.290 nan 0.000 0.405 163 S N 0.334 115.520 115.700 -0.857 0.000 2.370 163 S HA -0.152 4.321 4.470 0.004 0.000 0.226 163 S C 1.953 176.272 174.600 -0.467 0.000 1.033 163 S CA 1.930 59.636 58.200 -0.823 0.000 1.011 163 S CB -0.348 62.204 63.200 -1.079 0.000 0.852 163 S HN 0.626 nan 8.310 nan 0.000 0.457 164 S N 0.532 115.966 115.700 -0.442 0.000 2.474 164 S HA 0.077 4.549 4.470 0.004 0.000 0.235 164 S C 1.266 175.651 174.600 -0.358 0.000 0.997 164 S CA 0.300 58.294 58.200 -0.343 0.000 0.949 164 S CB -0.315 62.698 63.200 -0.312 0.000 0.766 164 S HN 0.609 nan 8.310 nan 0.000 0.517 165 R N 0.060 120.297 120.500 -0.439 0.000 2.690 165 R HA 0.371 4.714 4.340 0.004 0.000 0.419 165 R C 1.401 177.550 176.300 -0.252 0.000 1.090 165 R CA -0.314 55.567 56.100 -0.365 0.000 1.064 165 R CB 0.099 30.080 30.300 -0.531 0.000 1.391 165 R HN 0.309 nan 8.270 nan 0.000 0.586 166 R N 2.192 122.561 120.500 -0.219 0.000 2.113 166 R HA -0.264 4.079 4.340 0.004 0.000 0.244 166 R C 2.070 178.329 176.300 -0.069 0.000 1.142 166 R CA 2.480 58.501 56.100 -0.132 0.000 0.953 166 R CB 0.078 30.310 30.300 -0.113 0.000 0.860 166 R HN 0.388 nan 8.270 nan 0.000 0.438 167 Q N -1.005 118.748 119.800 -0.077 0.000 2.226 167 Q HA -0.076 4.266 4.340 0.004 0.000 0.204 167 Q C 1.528 177.495 176.000 -0.055 0.000 0.975 167 Q CA 1.836 57.608 55.803 -0.052 0.000 0.866 167 Q CB 0.108 28.814 28.738 -0.053 0.000 0.915 167 Q HN 0.191 nan 8.270 nan 0.000 0.440 168 S N 0.729 116.384 115.700 -0.075 0.000 2.412 168 S HA -0.008 4.464 4.470 0.004 0.000 0.223 168 S C 1.960 176.526 174.600 -0.057 0.000 1.048 168 S CA 0.731 58.884 58.200 -0.078 0.000 0.954 168 S CB 0.390 63.537 63.200 -0.088 0.000 0.840 168 S HN 0.476 nan 8.310 nan 0.000 0.503 169 V N -0.319 119.592 119.914 -0.005 0.000 3.174 169 V HA 0.379 4.502 4.120 0.004 0.000 0.254 169 V C 0.410 176.637 176.094 0.222 0.000 1.120 169 V CA 0.361 62.759 62.300 0.164 0.000 1.114 169 V CB -0.654 31.291 31.823 0.204 0.000 0.756 169 V HN 0.242 nan 8.190 nan 0.000 0.467 170 L N 3.318 124.617 121.223 0.128 0.000 2.260 170 L HA 0.550 4.893 4.340 0.004 0.000 0.289 170 L C -0.107 176.853 176.870 0.150 0.000 1.057 170 L CA -0.480 54.472 54.840 0.187 0.000 0.811 170 L CB 1.391 43.547 42.059 0.160 0.000 1.184 170 L HN 0.307 nan 8.230 nan 0.000 0.429 171 V N 0.815 120.849 119.914 0.200 0.000 2.975 171 V HA 0.409 4.531 4.120 0.004 0.000 0.318 171 V C 0.845 177.028 176.094 0.148 0.000 1.077 171 V CA -0.856 61.515 62.300 0.118 0.000 1.000 171 V CB 1.857 33.699 31.823 0.032 0.000 1.066 171 V HN 0.677 nan 8.190 nan 0.000 0.452 172 K N 0.928 121.388 120.400 0.100 0.000 2.296 172 K HA 0.141 4.464 4.320 0.004 0.000 0.200 172 K C 0.601 177.294 176.600 0.154 0.000 1.048 172 K CA 1.302 57.658 56.287 0.115 0.000 0.966 172 K CB 0.107 32.651 32.500 0.074 0.000 0.754 172 K HN 0.983 nan 8.250 nan 0.000 0.466 173 S N -1.391 114.404 115.700 0.159 0.000 2.615 173 S HA 0.261 4.733 4.470 0.004 0.000 0.269 173 S C 0.143 174.885 174.600 0.236 0.000 1.161 173 S CA -1.031 57.291 58.200 0.204 0.000 0.817 173 S CB 1.073 64.358 63.200 0.142 0.000 1.131 173 S HN -0.106 nan 8.310 nan 0.000 0.467 174 N N 0.901 119.788 118.700 0.311 0.000 2.166 174 N HA -0.134 4.608 4.740 0.004 0.000 0.186 174 N C 1.481 177.106 175.510 0.192 0.000 1.019 174 N CA 1.698 54.992 53.050 0.406 0.000 0.856 174 N CB -0.463 38.260 38.487 0.393 0.000 0.993 174 N HN 0.793 nan 8.380 nan 0.000 0.426 175 E N 1.647 121.929 120.200 0.137 0.000 2.058 175 E HA -0.177 4.176 4.350 0.004 0.000 0.194 175 E C 1.744 178.335 176.600 -0.015 0.000 0.997 175 E CA 1.277 57.721 56.400 0.074 0.000 0.801 175 E CB -0.281 29.467 29.700 0.080 0.000 0.746 175 E HN 0.392 nan 8.360 nan 0.000 0.450 176 E N -0.995 119.182 120.200 -0.038 0.000 2.153 176 E HA -0.138 4.215 4.350 0.004 0.000 0.194 176 E C 1.918 178.354 176.600 -0.273 0.000 0.988 176 E CA 1.071 57.405 56.400 -0.110 0.000 0.811 176 E CB -0.394 29.264 29.700 -0.069 0.000 0.746 176 E HN 0.399 nan 8.360 nan 0.000 0.466 177 G N 1.001 109.502 108.800 -0.498 0.000 2.394 177 G HA2 -0.199 3.764 3.960 0.004 0.000 0.215 177 G HA3 -0.199 3.764 3.960 0.004 0.000 0.215 177 G C 1.557 176.086 174.900 -0.619 0.000 1.165 177 G CA 0.605 45.000 45.100 -1.175 0.000 0.784 177 G HN 0.209 nan 8.290 nan 0.000 0.535 178 I N 0.437 120.838 120.570 -0.281 0.000 2.226 178 I HA -0.174 3.998 4.170 0.004 0.000 0.245 178 I C 2.925 179.027 176.117 -0.026 0.000 1.100 178 I CA 0.896 62.185 61.300 -0.017 0.000 1.374 178 I CB -0.094 37.951 38.000 0.076 0.000 1.057 178 I HN 0.080 nan 8.210 nan 0.000 0.413 179 Q N 0.320 120.077 119.800 -0.072 0.000 2.119 179 Q HA -0.207 4.135 4.340 0.004 0.000 0.201 179 Q C 2.280 178.228 176.000 -0.087 0.000 0.972 179 Q CA 1.327 57.094 55.803 -0.060 0.000 0.847 179 Q CB -0.497 28.204 28.738 -0.062 0.000 0.903 179 Q HN 0.344 nan 8.270 nan 0.000 0.433 180 R N 0.485 120.874 120.500 -0.185 0.000 2.081 180 R HA -0.088 4.254 4.340 0.004 0.000 0.235 180 R C 2.144 178.420 176.300 -0.041 0.000 1.131 180 R CA 1.111 57.038 56.100 -0.289 0.000 0.960 180 R CB -0.562 29.284 30.300 -0.757 0.000 0.856 180 R HN 0.092 nan 8.270 nan 0.000 0.436 181 V N 0.577 120.574 119.914 0.138 0.000 2.407 181 V HA -0.211 3.912 4.120 0.004 0.000 0.248 181 V C 2.175 178.353 176.094 0.141 0.000 1.055 181 V CA 1.777 64.245 62.300 0.279 0.000 1.049 181 V CB -0.411 31.584 31.823 0.287 0.000 0.662 181 V HN 0.309 nan 8.190 nan 0.000 0.455 182 L N 0.376 121.640 121.223 0.069 0.000 2.240 182 L HA -0.055 4.288 4.340 0.004 0.000 0.211 182 L C 2.392 179.275 176.870 0.021 0.000 1.106 182 L CA 1.720 56.581 54.840 0.035 0.000 0.793 182 L CB -0.601 41.469 42.059 0.019 0.000 0.927 182 L HN 0.573 nan 8.230 nan 0.000 0.446 183 T N -4.906 109.655 114.554 0.011 0.000 3.023 183 T HA 0.179 4.531 4.350 0.004 0.000 0.253 183 T C 0.632 175.339 174.700 0.013 0.000 1.038 183 T CA 0.226 62.326 62.100 -0.000 0.000 0.962 183 T CB 0.228 69.081 68.868 -0.025 0.000 1.018 183 T HN 0.287 nan 8.240 nan 0.000 0.521 184 S N -0.154 115.572 115.700 0.045 0.000 2.776 184 S HA 0.546 5.018 4.470 0.004 0.000 0.292 184 S C -1.847 172.850 174.600 0.162 0.000 1.187 184 S CA -0.865 57.380 58.200 0.076 0.000 0.834 184 S CB 1.313 64.536 63.200 0.039 0.000 1.199 184 S HN -0.017 nan 8.310 nan 0.000 0.514 185 D N 0.902 121.418 120.400 0.193 0.000 2.468 185 D HA 0.485 5.127 4.640 0.004 0.000 0.218 185 D C -1.541 174.989 176.300 0.384 0.000 1.155 185 D CA 0.198 54.364 54.000 0.277 0.000 0.924 185 D CB -0.363 40.566 40.800 0.215 0.000 1.029 185 D HN 0.504 nan 8.370 nan 0.000 0.515 186 Y N 1.568 122.039 120.300 0.285 0.000 2.479 186 Y HA 0.559 5.111 4.550 0.004 0.000 0.338 186 Y C -1.586 174.492 175.900 0.297 0.000 1.055 186 Y CA -1.033 57.201 58.100 0.224 0.000 1.023 186 Y CB 1.447 39.999 38.460 0.154 0.000 1.287 186 Y HN 0.273 nan 8.280 nan 0.000 0.447 187 A N 5.394 128.040 122.820 -0.289 0.000 2.324 187 A HA 0.691 5.014 4.320 0.004 0.000 0.330 187 A C -2.101 175.275 177.584 -0.346 0.000 1.165 187 A CA -0.463 51.429 52.037 -0.242 0.000 0.813 187 A CB 0.568 19.254 19.000 -0.523 0.000 1.197 187 A HN 0.612 nan 8.150 nan 0.000 0.484 188 F N 2.444 122.268 119.950 -0.209 0.000 2.444 188 F HA 0.591 5.120 4.527 0.003 0.000 0.342 188 F C -0.724 175.043 175.800 -0.054 0.000 1.121 188 F CA -1.432 56.490 58.000 -0.129 0.000 0.997 188 F CB 1.281 40.369 39.000 0.147 0.000 1.130 188 F HN 0.425 nan 8.300 nan 0.000 0.454 189 L N 8.018 129.024 121.223 -0.362 0.000 2.278 189 L HA 0.473 4.815 4.340 0.004 0.000 0.287 189 L C -0.171 176.342 176.870 -0.594 0.000 1.072 189 L CA -0.153 54.474 54.840 -0.355 0.000 0.819 189 L CB 0.500 42.406 42.059 -0.255 0.000 1.176 189 L HN 0.758 nan 8.230 nan 0.000 0.435 190 M N 0.586 119.938 119.600 -0.414 0.000 2.622 190 M HA 0.546 5.028 4.480 0.004 0.000 0.276 190 M C -1.240 174.965 176.300 -0.158 0.000 1.265 190 M CA -0.917 54.156 55.300 -0.378 0.000 0.850 190 M CB 1.911 34.251 32.600 -0.434 0.000 1.720 190 M HN 0.184 nan 8.290 nan 0.000 0.465 191 E N 1.203 121.355 120.200 -0.080 0.000 2.360 191 E HA 0.141 4.494 4.350 0.004 0.000 0.269 191 E C 0.674 177.294 176.600 0.034 0.000 1.022 191 E CA 0.234 56.613 56.400 -0.034 0.000 0.887 191 E CB 1.117 30.836 29.700 0.031 0.000 0.990 191 E HN 0.808 nan 8.360 nan 0.000 0.426 192 S N 1.560 117.252 115.700 -0.014 0.000 2.399 192 S HA -0.220 4.252 4.470 0.004 0.000 0.231 192 S C 1.891 176.558 174.600 0.111 0.000 1.022 192 S CA 1.650 59.862 58.200 0.020 0.000 0.983 192 S CB -0.624 62.551 63.200 -0.042 0.000 0.803 192 S HN 0.692 nan 8.310 nan 0.000 0.480 193 T N -0.059 114.582 114.554 0.145 0.000 2.777 193 T HA -0.092 4.261 4.350 0.004 0.000 0.266 193 T C 1.902 176.953 174.700 0.586 0.000 1.040 193 T CA 1.762 64.044 62.100 0.304 0.000 1.141 193 T CB -1.399 67.676 68.868 0.345 0.000 0.868 193 T HN 0.455 nan 8.240 nan 0.000 0.444 194 T N 2.349 117.194 114.554 0.485 0.000 2.812 194 T HA 0.162 4.514 4.350 0.004 0.000 0.264 194 T C 1.997 176.916 174.700 0.365 0.000 1.042 194 T CA 0.999 63.363 62.100 0.441 0.000 1.140 194 T CB -0.455 68.645 68.868 0.386 0.000 0.870 194 T HN 0.365 nan 8.240 nan 0.000 0.445 195 I N 1.354 122.085 120.570 0.269 0.000 2.194 195 I HA -0.229 3.943 4.170 0.004 0.000 0.246 195 I C 2.626 178.878 176.117 0.225 0.000 1.093 195 I CA 1.523 62.951 61.300 0.213 0.000 1.355 195 I CB -0.541 37.543 38.000 0.140 0.000 1.046 195 I HN 0.367 nan 8.210 nan 0.000 0.413 196 E N 0.467 120.835 120.200 0.279 0.000 2.085 196 E HA -0.272 4.080 4.350 0.004 0.000 0.194 196 E C 2.100 178.892 176.600 0.320 0.000 0.994 196 E CA 1.611 58.184 56.400 0.290 0.000 0.801 196 E CB -0.275 29.643 29.700 0.364 0.000 0.743 196 E HN 0.445 nan 8.360 nan 0.000 0.453 197 F N 1.269 121.360 119.950 0.234 0.000 2.102 197 F HA -0.210 4.319 4.527 0.004 0.000 0.298 197 F C 2.157 177.953 175.800 -0.007 0.000 1.105 197 F CA 1.118 59.092 58.000 -0.043 0.000 1.239 197 F CB -0.293 38.447 39.000 -0.434 0.000 0.991 197 F HN -0.215 nan 8.300 nan 0.000 0.474 198 V N 0.368 120.311 119.914 0.049 0.000 2.343 198 V HA -0.316 3.806 4.120 0.004 0.000 0.247 198 V C 2.536 178.596 176.094 -0.058 0.000 1.051 198 V CA 2.393 64.688 62.300 -0.007 0.000 1.036 198 V CB -1.434 30.486 31.823 0.162 0.000 0.654 198 V HN 0.630 nan 8.190 nan 0.000 0.451 199 T N -2.223 112.333 114.554 0.004 0.000 2.995 199 T HA -0.171 4.181 4.350 0.004 0.000 0.269 199 T C 1.617 176.293 174.700 -0.040 0.000 1.091 199 T CA 0.995 63.097 62.100 0.003 0.000 1.128 199 T CB -0.267 68.626 68.868 0.042 0.000 0.891 199 T HN 0.538 nan 8.240 nan 0.000 0.492 200 Q N 0.247 119.995 119.800 -0.087 0.000 2.435 200 Q HA 0.193 4.535 4.340 0.004 0.000 0.207 200 Q C 2.039 177.945 176.000 -0.157 0.000 0.956 200 Q CA 0.528 56.270 55.803 -0.102 0.000 0.917 200 Q CB 0.108 28.788 28.738 -0.096 0.000 0.997 200 Q HN 0.506 nan 8.270 nan 0.000 0.497 201 R N -0.342 120.034 120.500 -0.207 0.000 2.419 201 R HA 0.179 4.521 4.340 0.004 0.000 0.235 201 R C -0.215 176.024 176.300 -0.102 0.000 0.899 201 R CA 0.089 56.075 56.100 -0.190 0.000 1.048 201 R CB 0.824 30.934 30.300 -0.316 0.000 1.182 201 R HN 0.078 nan 8.270 nan 0.000 0.544 202 N N 0.241 118.898 118.700 -0.072 0.000 2.664 202 N HA 0.107 4.849 4.740 0.004 0.000 0.257 202 N C -0.365 175.130 175.510 -0.025 0.000 1.108 202 N CA -0.218 52.811 53.050 -0.035 0.000 0.822 202 N CB 1.735 40.214 38.487 -0.013 0.000 1.199 202 N HN 0.043 nan 8.380 nan 0.000 0.529 203 c N 0.575 119.160 118.600 -0.025 0.000 2.466 203 c HA -0.057 4.516 4.570 0.004 0.000 0.283 203 c C 2.062 176.143 174.090 -0.016 0.000 1.472 203 c CA 0.138 56.456 56.329 -0.019 0.000 1.765 203 c CB -1.337 41.162 42.510 -0.018 0.000 1.724 203 c HN 0.694 nan 8.230 nan 0.000 0.560 204 N N 0.677 119.366 118.700 -0.018 0.000 2.412 204 N HA 0.065 4.807 4.740 0.004 0.000 0.184 204 N C 0.218 175.710 175.510 -0.030 0.000 1.101 204 N CA 0.407 53.442 53.050 -0.026 0.000 0.881 204 N CB -0.086 38.383 38.487 -0.030 0.000 0.969 204 N HN 0.431 nan 8.380 nan 0.000 0.459 205 L N -0.308 120.909 121.223 -0.010 0.000 2.344 205 L HA 0.543 4.886 4.340 0.004 0.000 0.272 205 L C 0.129 177.014 176.870 0.025 0.000 1.035 205 L CA -0.507 54.339 54.840 0.010 0.000 0.807 205 L CB 1.895 43.979 42.059 0.041 0.000 1.237 205 L HN -0.022 nan 8.230 nan 0.000 0.442 206 T N 0.178 114.761 114.554 0.048 0.000 2.821 206 T HA 0.184 4.536 4.350 0.004 0.000 0.306 206 T C -1.307 173.442 174.700 0.082 0.000 1.313 206 T CA -0.523 61.610 62.100 0.055 0.000 1.012 206 T CB 1.980 70.870 68.868 0.038 0.000 1.298 206 T HN 0.635 nan 8.240 nan 0.000 0.502 207 Q N 2.419 122.260 119.800 0.068 0.000 2.293 207 Q HA 0.495 4.837 4.340 0.004 0.000 0.251 207 Q C -0.841 175.193 176.000 0.058 0.000 0.930 207 Q CA -0.555 55.286 55.803 0.064 0.000 0.893 207 Q CB 0.513 29.279 28.738 0.047 0.000 1.215 207 Q HN 0.504 nan 8.270 nan 0.000 0.425 208 I N 3.715 124.318 120.570 0.055 0.000 2.378 208 I HA 0.461 4.633 4.170 0.004 0.000 0.291 208 I C 0.767 176.892 176.117 0.014 0.000 0.992 208 I CA 0.446 61.773 61.300 0.046 0.000 1.154 208 I CB 0.347 38.383 38.000 0.061 0.000 1.315 208 I HN 0.972 nan 8.210 nan 0.000 0.448 209 G N 4.782 113.589 108.800 0.012 0.000 2.750 209 G HA2 -0.039 3.923 3.960 0.004 0.000 0.228 209 G HA3 -0.039 3.923 3.960 0.004 0.000 0.228 209 G C 0.051 174.948 174.900 -0.005 0.000 1.367 209 G CA -0.271 44.830 45.100 0.002 0.000 0.871 209 G HN 0.994 nan 8.290 nan 0.000 0.560 210 G N -1.694 107.099 108.800 -0.011 0.000 2.782 210 G HA2 0.673 4.635 3.960 0.004 0.000 0.201 210 G HA3 0.673 4.635 3.960 0.004 0.000 0.201 210 G C -0.521 174.352 174.900 -0.044 0.000 1.374 210 G CA -0.589 44.497 45.100 -0.022 0.000 1.039 210 G HN 0.949 nan 8.290 nan 0.000 0.576 211 L N 0.649 121.836 121.223 -0.061 0.000 2.319 211 L HA 0.330 4.673 4.340 0.004 0.000 0.280 211 L C 1.575 178.378 176.870 -0.111 0.000 1.099 211 L CA 0.164 54.942 54.840 -0.103 0.000 0.828 211 L CB 1.204 43.197 42.059 -0.110 0.000 1.150 211 L HN 0.410 nan 8.230 nan 0.000 0.442 212 I N 1.565 122.029 120.570 -0.178 0.000 2.500 212 I HA -0.102 4.071 4.170 0.004 0.000 0.252 212 I C 0.529 176.497 176.117 -0.248 0.000 1.142 212 I CA 0.788 61.962 61.300 -0.210 0.000 1.451 212 I CB 0.030 37.790 38.000 -0.400 0.000 1.093 212 I HN 0.778 nan 8.210 nan 0.000 0.430 213 D N -0.615 119.590 120.400 -0.326 0.000 2.895 213 D HA 0.330 4.973 4.640 0.004 0.000 0.320 213 D C -0.915 175.261 176.300 -0.207 0.000 1.249 213 D CA -0.491 53.357 54.000 -0.254 0.000 0.997 213 D CB 1.359 41.923 40.800 -0.392 0.000 1.430 213 D HN -0.059 nan 8.370 nan 0.000 0.558 214 S N -1.391 114.208 115.700 -0.169 0.000 2.575 214 S HA 0.749 5.221 4.470 0.004 0.000 0.278 214 S C -0.542 173.953 174.600 -0.174 0.000 1.139 214 S CA -0.914 57.186 58.200 -0.167 0.000 0.954 214 S CB 2.141 65.265 63.200 -0.127 0.000 1.054 214 S HN 0.894 nan 8.310 nan 0.000 0.483 215 K N 0.650 120.917 120.400 -0.222 0.000 2.454 215 K HA 0.867 5.190 4.320 0.004 0.000 0.279 215 K C -0.565 175.846 176.600 -0.316 0.000 1.020 215 K CA -1.202 54.941 56.287 -0.240 0.000 0.850 215 K CB 0.919 33.277 32.500 -0.237 0.000 1.529 215 K HN 0.861 nan 8.250 nan 0.000 0.390 216 G N -0.296 108.294 108.800 -0.350 0.000 2.694 216 G HA2 0.549 4.512 3.960 0.004 0.000 0.290 216 G HA3 0.549 4.512 3.960 0.004 0.000 0.290 216 G C -1.910 172.724 174.900 -0.444 0.000 1.386 216 G CA -0.879 43.964 45.100 -0.429 0.000 0.872 216 G HN 0.415 nan 8.290 nan 0.000 0.475 217 Y N -0.536 119.466 120.300 -0.496 0.000 2.361 217 Y HA 0.614 5.166 4.550 0.004 0.000 0.332 217 Y C 0.931 176.345 175.900 -0.810 0.000 1.101 217 Y CA -0.449 57.272 58.100 -0.631 0.000 1.137 217 Y CB 2.461 40.424 38.460 -0.829 0.000 1.207 217 Y HN 0.751 nan 8.280 nan 0.000 0.463 218 G N 0.749 109.445 108.800 -0.173 0.000 2.672 218 G HA2 0.494 4.456 3.960 0.004 0.000 0.292 218 G HA3 0.494 4.456 3.960 0.004 0.000 0.292 218 G C -1.822 173.351 174.900 0.455 0.000 1.375 218 G CA -0.792 44.371 45.100 0.105 0.000 0.890 218 G HN 0.415 nan 8.290 nan 0.000 0.476 219 V N 0.628 120.822 119.914 0.467 0.000 2.508 219 V HA 0.520 4.642 4.120 0.004 0.000 0.281 219 V C 1.217 177.392 176.094 0.135 0.000 1.041 219 V CA 0.294 62.767 62.300 0.288 0.000 1.016 219 V CB 0.975 32.911 31.823 0.188 0.000 0.984 219 V HN 0.928 nan 8.190 nan 0.000 0.478 220 G N 3.451 112.232 108.800 -0.031 0.000 2.400 220 G HA2 0.634 4.596 3.960 0.004 0.000 0.301 220 G HA3 0.634 4.596 3.960 0.004 0.000 0.301 220 G C -0.104 174.642 174.900 -0.258 0.000 1.154 220 G CA 0.053 44.953 45.100 -0.333 0.000 0.852 220 G HN 0.869 nan 8.290 nan 0.000 0.511 221 T N -0.295 114.080 114.554 -0.298 0.000 2.896 221 T HA 0.719 5.071 4.350 0.004 0.000 0.297 221 T C -3.140 171.422 174.700 -0.229 0.000 1.108 221 T CA -1.865 60.115 62.100 -0.201 0.000 1.004 221 T CB 2.457 71.266 68.868 -0.097 0.000 1.159 221 T HN 0.256 nan 8.240 nan 0.000 0.499 222 P HA 0.196 nan 4.420 nan 0.000 0.269 222 P C 0.081 177.308 177.300 -0.122 0.000 1.215 222 P CA -0.431 62.555 63.100 -0.190 0.000 0.780 222 P CB 0.256 31.880 31.700 -0.126 0.000 0.898 223 M N 1.409 120.933 119.600 -0.126 0.000 2.251 223 M HA 0.140 4.623 4.480 0.004 0.000 0.343 223 M C 1.465 177.749 176.300 -0.026 0.000 1.245 223 M CA 1.271 56.522 55.300 -0.082 0.000 1.061 223 M CB -0.771 31.782 32.600 -0.079 0.000 1.723 223 M HN 0.811 nan 8.290 nan 0.000 0.449 224 G N 1.657 110.443 108.800 -0.023 0.000 2.176 224 G HA2 -0.238 3.725 3.960 0.004 0.000 0.253 224 G HA3 -0.238 3.725 3.960 0.004 0.000 0.253 224 G C 0.259 175.157 174.900 -0.003 0.000 0.979 224 G CA 0.394 45.489 45.100 -0.008 0.000 0.641 224 G HN 0.807 nan 8.290 nan 0.000 0.530 225 S N 1.320 117.022 115.700 0.004 0.000 2.549 225 S HA 0.454 4.926 4.470 0.004 0.000 0.283 225 S C 0.213 174.812 174.600 -0.002 0.000 1.320 225 S CA -0.197 58.020 58.200 0.028 0.000 1.058 225 S CB 1.185 64.424 63.200 0.064 0.000 0.882 225 S HN 0.208 nan 8.310 nan 0.000 0.498 226 P HA -0.044 nan 4.420 nan 0.000 0.223 226 P C 0.561 177.755 177.300 -0.176 0.000 1.151 226 P CA 1.041 64.052 63.100 -0.149 0.000 0.787 226 P CB -0.098 31.456 31.700 -0.244 0.000 0.788 227 Y N -0.015 120.262 120.300 -0.039 0.000 2.421 227 Y HA -0.049 4.503 4.550 0.004 0.000 0.292 227 Y C 2.918 178.805 175.900 -0.021 0.000 1.136 227 Y CA 0.593 58.667 58.100 -0.044 0.000 1.255 227 Y CB -0.513 37.879 38.460 -0.114 0.000 0.991 227 Y HN -0.163 nan 8.280 nan 0.000 0.552 228 R N 1.002 121.563 120.500 0.103 0.000 2.080 228 R HA -0.187 4.155 4.340 0.004 0.000 0.236 228 R C 1.188 177.532 176.300 0.074 0.000 1.137 228 R CA 2.190 58.335 56.100 0.075 0.000 0.943 228 R CB -0.548 29.776 30.300 0.040 0.000 0.846 228 R HN 0.304 nan 8.270 nan 0.000 0.431 229 D N 0.362 120.791 120.400 0.048 0.000 2.178 229 D HA -0.098 4.545 4.640 0.004 0.000 0.202 229 D C 1.869 178.203 176.300 0.057 0.000 0.974 229 D CA 1.088 55.115 54.000 0.045 0.000 0.841 229 D CB -0.005 40.808 40.800 0.022 0.000 0.953 229 D HN 0.302 nan 8.370 nan 0.000 0.478 230 K N 0.098 120.536 120.400 0.062 0.000 2.103 230 K HA 0.038 4.360 4.320 0.004 0.000 0.204 230 K C 2.199 178.872 176.600 0.121 0.000 1.052 230 K CA 0.442 56.780 56.287 0.084 0.000 0.945 230 K CB 0.178 32.733 32.500 0.092 0.000 0.722 230 K HN 0.147 nan 8.250 nan 0.000 0.443 231 I N 0.623 121.277 120.570 0.140 0.000 2.286 231 I HA -0.231 3.941 4.170 0.004 0.000 0.245 231 I C 2.070 178.263 176.117 0.127 0.000 1.104 231 I CA 1.083 62.471 61.300 0.147 0.000 1.397 231 I CB -0.288 37.797 38.000 0.141 0.000 1.072 231 I HN 0.159 nan 8.210 nan 0.000 0.417 232 T N 1.469 116.091 114.554 0.114 0.000 2.684 232 T HA -0.177 4.176 4.350 0.004 0.000 0.267 232 T C 1.947 176.701 174.700 0.090 0.000 1.036 232 T CA 1.387 63.550 62.100 0.105 0.000 1.148 232 T CB -0.284 68.636 68.868 0.086 0.000 0.863 232 T HN 0.236 nan 8.240 nan 0.000 0.436 233 L N 0.473 121.743 121.223 0.079 0.000 2.046 233 L HA -0.097 4.245 4.340 0.004 0.000 0.208 233 L C 3.028 179.939 176.870 0.069 0.000 1.077 233 L CA 1.237 56.117 54.840 0.066 0.000 0.747 233 L CB -0.667 41.426 42.059 0.056 0.000 0.896 233 L HN 0.251 nan 8.230 nan 0.000 0.432 234 A N 0.333 123.202 122.820 0.081 0.000 1.902 234 A HA -0.196 4.126 4.320 0.004 0.000 0.217 234 A C 2.197 179.825 177.584 0.074 0.000 1.181 234 A CA 1.542 53.624 52.037 0.074 0.000 0.623 234 A CB -0.659 18.393 19.000 0.088 0.000 0.818 234 A HN 0.346 nan 8.150 nan 0.000 0.443 235 I N -0.325 120.303 120.570 0.097 0.000 2.226 235 I HA -0.270 3.903 4.170 0.004 0.000 0.245 235 I C 2.349 178.528 176.117 0.104 0.000 1.100 235 I CA 1.160 62.531 61.300 0.118 0.000 1.374 235 I CB -0.303 37.803 38.000 0.177 0.000 1.057 235 I HN 0.304 nan 8.210 nan 0.000 0.413 236 L N 0.557 121.832 121.223 0.087 0.000 2.083 236 L HA -0.231 4.112 4.340 0.004 0.000 0.209 236 L C 2.615 179.520 176.870 0.059 0.000 1.083 236 L CA 1.373 56.255 54.840 0.071 0.000 0.752 236 L CB -0.578 41.516 42.059 0.058 0.000 0.899 236 L HN 0.255 nan 8.230 nan 0.000 0.433 237 K N 0.901 121.334 120.400 0.055 0.000 2.001 237 K HA -0.169 4.153 4.320 0.004 0.000 0.208 237 K C 2.172 178.800 176.600 0.046 0.000 1.048 237 K CA 1.269 57.583 56.287 0.044 0.000 0.932 237 K CB -0.137 32.387 32.500 0.040 0.000 0.715 237 K HN 0.174 nan 8.250 nan 0.000 0.437 238 L N 1.065 122.318 121.223 0.051 0.000 2.043 238 L HA -0.253 4.090 4.340 0.004 0.000 0.212 238 L C 2.990 179.900 176.870 0.067 0.000 1.075 238 L CA 1.768 56.638 54.840 0.050 0.000 0.752 238 L CB -0.552 41.534 42.059 0.045 0.000 0.891 238 L HN 0.482 nan 8.230 nan 0.000 0.432 239 Q N 0.217 120.066 119.800 0.081 0.000 2.020 239 Q HA -0.289 4.053 4.340 0.004 0.000 0.202 239 Q C 2.159 178.198 176.000 0.065 0.000 0.982 239 Q CA 2.039 57.896 55.803 0.090 0.000 0.838 239 Q CB -0.054 28.740 28.738 0.094 0.000 0.899 239 Q HN 0.462 nan 8.270 nan 0.000 0.423 240 E N -0.272 119.958 120.200 0.050 0.000 2.204 240 E HA -0.194 4.159 4.350 0.004 0.000 0.194 240 E C 1.595 178.212 176.600 0.028 0.000 0.989 240 E CA 0.866 57.286 56.400 0.034 0.000 0.824 240 E CB 0.161 29.878 29.700 0.029 0.000 0.756 240 E HN 0.467 nan 8.360 nan 0.000 0.477 241 Q N -1.135 118.685 119.800 0.034 0.000 2.444 241 Q HA 0.075 4.417 4.340 0.004 0.000 0.206 241 Q C 1.079 177.099 176.000 0.034 0.000 0.948 241 Q CA 0.436 56.256 55.803 0.029 0.000 0.946 241 Q CB 0.699 29.455 28.738 0.029 0.000 1.027 241 Q HN 0.466 nan 8.270 nan 0.000 0.513 242 G N 1.191 110.019 108.800 0.046 0.000 2.179 242 G HA2 -0.350 3.613 3.960 0.004 0.000 0.260 242 G HA3 -0.350 3.613 3.960 0.004 0.000 0.260 242 G C 0.847 175.810 174.900 0.105 0.000 0.977 242 G CA 0.677 45.814 45.100 0.062 0.000 0.641 242 G HN 0.317 nan 8.290 nan 0.000 0.533 243 K N -0.198 120.252 120.400 0.084 0.000 2.148 243 K HA 0.239 4.562 4.320 0.004 0.000 0.204 243 K C 2.497 179.156 176.600 0.098 0.000 1.050 243 K CA 1.209 57.543 56.287 0.078 0.000 0.942 243 K CB -0.179 32.347 32.500 0.043 0.000 0.724 243 K HN 0.465 nan 8.250 nan 0.000 0.446 244 L N -0.390 120.907 121.223 0.123 0.000 2.093 244 L HA -0.177 4.166 4.340 0.004 0.000 0.208 244 L C 2.483 179.485 176.870 0.220 0.000 1.085 244 L CA 1.305 56.247 54.840 0.170 0.000 0.755 244 L CB -0.493 41.691 42.059 0.209 0.000 0.904 244 L HN 0.300 nan 8.230 nan 0.000 0.435 245 H N 0.256 119.392 119.070 0.110 0.000 2.321 245 H HA -0.177 4.381 4.556 0.004 0.000 0.300 245 H C 2.405 177.795 175.328 0.102 0.000 1.087 245 H CA 1.942 58.042 56.048 0.086 0.000 1.319 245 H CB 0.064 29.856 29.762 0.050 0.000 1.379 245 H HN 0.108 nan 8.280 nan 0.000 0.501 246 M N -0.559 119.184 119.600 0.239 0.000 2.108 246 M HA -0.214 4.268 4.480 0.004 0.000 0.261 246 M C 2.420 178.810 176.300 0.150 0.000 1.066 246 M CA 1.784 57.186 55.300 0.169 0.000 1.107 246 M CB -0.215 32.463 32.600 0.130 0.000 1.356 246 M HN 0.384 nan 8.290 nan 0.000 0.406 247 M N -0.247 119.461 119.600 0.179 0.000 2.117 247 M HA -0.222 4.260 4.480 0.004 0.000 0.262 247 M C 2.263 178.889 176.300 0.542 0.000 1.065 247 M CA 1.690 57.153 55.300 0.272 0.000 1.114 247 M CB -0.415 32.200 32.600 0.025 0.000 1.361 247 M HN 0.159 nan 8.290 nan 0.000 0.408 248 K N 0.249 120.913 120.400 0.440 0.000 2.057 248 K HA -0.160 4.163 4.320 0.004 0.000 0.207 248 K C 1.838 178.603 176.600 0.275 0.000 1.049 248 K CA 1.218 57.673 56.287 0.280 0.000 0.931 248 K CB 0.111 32.468 32.500 -0.239 0.000 0.714 248 K HN 0.176 nan 8.250 nan 0.000 0.440 249 E N 0.809 121.063 120.200 0.090 0.000 2.153 249 E HA -0.208 4.145 4.350 0.004 0.000 0.194 249 E C 1.807 178.495 176.600 0.146 0.000 0.988 249 E CA 0.967 57.423 56.400 0.093 0.000 0.811 249 E CB -0.036 29.681 29.700 0.028 0.000 0.746 249 E HN 0.356 nan 8.360 nan 0.000 0.466 250 K N -0.360 120.109 120.400 0.115 0.000 2.097 250 K HA -0.147 4.175 4.320 0.004 0.000 0.205 250 K C 1.573 178.032 176.600 -0.235 0.000 1.050 250 K CA 1.193 57.412 56.287 -0.113 0.000 0.938 250 K CB -0.056 32.309 32.500 -0.225 0.000 0.718 250 K HN 0.110 nan 8.250 nan 0.000 0.442 251 W N -1.122 120.371 121.300 0.322 0.000 2.872 251 W HA 0.121 4.784 4.660 0.005 0.000 0.266 251 W C 1.666 178.315 176.519 0.216 0.000 1.276 251 W CA -0.641 56.845 57.345 0.234 0.000 1.471 251 W CB 0.104 29.689 29.460 0.208 0.000 1.071 251 W HN 0.120 nan 8.180 nan 0.000 0.619 252 W N 0.844 122.318 121.300 0.290 0.000 2.812 252 W HA 0.069 4.732 4.660 0.004 0.000 0.263 252 W C 0.360 176.992 176.519 0.189 0.000 1.284 252 W CA 0.148 57.678 57.345 0.308 0.000 1.430 252 W CB 0.017 29.591 29.460 0.190 0.000 1.088 252 W HN -0.374 nan 8.180 nan 0.000 0.623 253 R N 0.263 120.937 120.500 0.291 0.000 2.884 253 R HA -0.182 4.160 4.340 0.004 0.000 0.251 253 R C 0.610 176.985 176.300 0.125 0.000 0.870 253 R CA 0.852 57.034 56.100 0.137 0.000 0.647 253 R CB -2.459 27.889 30.300 0.081 0.000 1.415 253 R HN 0.225 nan 8.270 nan 0.000 0.513 254 G N 0.887 109.769 108.800 0.136 0.000 3.180 254 G HA2 -0.084 3.878 3.960 0.004 0.000 0.246 254 G HA3 -0.084 3.878 3.960 0.004 0.000 0.246 254 G C 0.911 175.846 174.900 0.057 0.000 0.939 254 G CA 0.043 45.206 45.100 0.105 0.000 1.920 254 G HN 0.453 nan 8.290 nan 0.000 0.612 255 N N -0.089 118.634 118.700 0.038 0.000 2.460 255 N HA 0.109 4.851 4.740 0.004 0.000 0.193 255 N C 1.690 177.200 175.510 0.001 0.000 1.080 255 N CA 0.541 53.601 53.050 0.018 0.000 0.869 255 N CB 0.190 38.685 38.487 0.013 0.000 1.201 255 N HN 0.280 nan 8.380 nan 0.000 0.457 256 G N 0.178 108.969 108.800 -0.016 0.000 2.771 256 G HA2 0.225 4.187 3.960 0.004 0.000 0.242 256 G HA3 0.225 4.187 3.960 0.004 0.000 0.242 256 G C 0.381 175.267 174.900 -0.024 0.000 1.233 256 G CA 0.389 45.467 45.100 -0.037 0.000 0.858 256 G HN 0.525 nan 8.290 nan 0.000 0.591 257 c N 0.000 118.584 118.600 -0.027 0.000 2.653 257 c HA 0.000 4.572 4.570 0.004 0.000 0.325 257 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 257 c CB 0.000 42.501 42.510 -0.015 0.000 2.134 257 c HN 0.000 nan 8.230 nan 0.000 0.568