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 2vgr_1_B DATA FIRST_RESID 21 DATA SEQUENCE KTIWQNYIDA LFETFPQLEI SEVWAKWDGG NVTKXXGDAK LTANIRTGEH DATA SEQUENCE FLKAREAHIV DPNSDIYNTI LYPKTGADLP CFGMDLMKFS DKKVIIVFDF DATA SEQUENCE QHPREKYLFS VDGLPEDDGK YRFFEMGNHF SKNIFVRYCK PDEVDQYLDT DATA SEQUENCE FKLYLTKYKE MIDNNKPVGE DTTVYSDFDT YMTELDPVRG YMKNKFGEGR DATA SEQUENCE SEAFVNDFLF SYK 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.627 176.600 0.045 0.000 0.988 21 K CA 0.000 56.311 56.287 0.040 0.000 0.838 21 K CB 0.000 32.516 32.500 0.027 0.000 1.064 22 T N 0.149 114.740 114.554 0.061 0.000 2.887 22 T HA 0.430 4.628 4.350 -0.252 0.000 0.288 22 T C 1.145 175.787 174.700 -0.096 0.000 1.021 22 T CA -0.642 61.489 62.100 0.051 0.000 1.000 22 T CB 1.064 70.057 68.868 0.209 0.000 1.034 22 T HN 0.791 nan 8.240 nan 0.000 0.467 23 I N -2.226 118.161 120.570 -0.306 0.000 2.916 23 I HA 0.090 4.108 4.170 -0.252 0.000 0.267 23 I C 0.959 176.774 176.117 -0.504 0.000 1.263 23 I CA 0.767 61.774 61.300 -0.488 0.000 1.471 23 I CB -0.280 37.283 38.000 -0.730 0.000 1.089 23 I HN 0.596 nan 8.210 nan 0.000 0.468 24 W N 0.902 122.146 121.300 -0.093 0.000 3.290 24 W HA 0.186 4.733 4.660 -0.188 0.000 0.287 24 W C 2.317 178.743 176.519 -0.155 0.000 1.288 24 W CA -0.518 56.705 57.345 -0.203 0.000 1.725 24 W CB -0.028 29.186 29.460 -0.409 0.000 1.103 24 W HN 0.166 nan 8.180 nan 0.000 0.670 25 Q N 1.469 121.312 119.800 0.071 0.000 2.135 25 Q HA -0.218 3.971 4.340 -0.252 0.000 0.204 25 Q C 1.740 177.779 176.000 0.066 0.000 0.981 25 Q CA 1.930 57.763 55.803 0.049 0.000 0.856 25 Q CB -0.363 28.400 28.738 0.041 0.000 0.902 25 Q HN 0.174 nan 8.270 nan 0.000 0.425 26 N N -1.104 117.653 118.700 0.095 0.000 2.171 26 N HA -0.131 4.457 4.740 -0.252 0.000 0.184 26 N C 1.615 177.143 175.510 0.031 0.000 1.021 26 N CA 1.345 54.426 53.050 0.052 0.000 0.854 26 N CB -0.517 37.976 38.487 0.011 0.000 0.994 26 N HN 0.391 nan 8.380 nan 0.000 0.426 27 Y N 1.816 122.077 120.300 -0.064 0.000 2.081 27 Y HA -0.118 4.276 4.550 -0.259 0.000 0.280 27 Y C 2.438 178.271 175.900 -0.112 0.000 1.163 27 Y CA 0.956 58.931 58.100 -0.207 0.000 1.135 27 Y CB -0.469 37.687 38.460 -0.507 0.000 0.970 27 Y HN -0.020 nan 8.280 nan 0.000 0.498 28 I N -0.106 120.440 120.570 -0.039 0.000 2.127 28 I HA -0.348 3.671 4.170 -0.252 0.000 0.241 28 I C 1.921 178.110 176.117 0.120 0.000 1.075 28 I CA 1.604 62.867 61.300 -0.062 0.000 1.334 28 I CB -0.483 37.424 38.000 -0.156 0.000 1.040 28 I HN 0.220 nan 8.210 nan 0.000 0.405 29 D N 1.073 121.544 120.400 0.119 0.000 2.123 29 D HA -0.168 4.321 4.640 -0.252 0.000 0.196 29 D C 2.253 178.614 176.300 0.101 0.000 0.992 29 D CA 1.690 55.771 54.000 0.135 0.000 0.833 29 D CB -0.251 40.597 40.800 0.081 0.000 0.954 29 D HN 0.378 nan 8.370 nan 0.000 0.455 30 A N 0.442 123.308 122.820 0.076 0.000 1.933 30 A HA -0.131 4.038 4.320 -0.252 0.000 0.218 30 A C 2.138 179.723 177.584 0.001 0.000 1.175 30 A CA 0.986 53.051 52.037 0.048 0.000 0.628 30 A CB -0.621 18.439 19.000 0.100 0.000 0.814 30 A HN 0.258 nan 8.150 nan 0.000 0.444 31 L N -1.614 119.613 121.223 0.006 0.000 2.027 31 L HA -0.009 4.180 4.340 -0.252 0.000 0.206 31 L C 1.850 178.559 176.870 -0.268 0.000 1.074 31 L CA 2.019 56.745 54.840 -0.189 0.000 0.745 31 L CB -0.592 41.258 42.059 -0.349 0.000 0.898 31 L HN 0.328 nan 8.230 nan 0.000 0.433 32 F N -0.532 119.506 119.950 0.147 0.000 2.754 32 F HA 0.130 4.510 4.527 -0.245 0.000 0.297 32 F C 2.254 178.095 175.800 0.067 0.000 1.122 32 F CA 0.275 58.351 58.000 0.126 0.000 1.400 32 F CB -0.501 38.565 39.000 0.109 0.000 1.117 32 F HN 0.142 nan 8.300 nan 0.000 0.587 33 E N -0.051 120.231 120.200 0.136 0.000 2.072 33 E HA -0.124 4.075 4.350 -0.252 0.000 0.190 33 E C 2.005 178.572 176.600 -0.054 0.000 0.982 33 E CA 1.705 58.131 56.400 0.044 0.000 0.803 33 E CB -0.171 29.538 29.700 0.016 0.000 0.755 33 E HN 0.232 nan 8.360 nan 0.000 0.453 34 T N 0.216 114.676 114.554 -0.155 0.000 2.812 34 T HA -0.063 4.136 4.350 -0.252 0.000 0.264 34 T C 0.209 174.536 174.700 -0.622 0.000 1.042 34 T CA 0.911 62.756 62.100 -0.425 0.000 1.140 34 T CB -0.035 68.477 68.868 -0.594 0.000 0.870 34 T HN -0.001 nan 8.240 nan 0.000 0.445 35 F N 1.595 121.574 119.950 0.048 0.000 2.453 35 F HA 0.347 4.726 4.527 -0.246 0.000 0.358 35 F C -1.965 173.945 175.800 0.183 0.000 1.129 35 F CA -2.660 55.410 58.000 0.117 0.000 1.200 35 F CB 1.475 40.524 39.000 0.081 0.000 1.431 35 F HN -0.050 nan 8.300 nan 0.000 0.503 36 P HA -0.141 nan 4.420 nan 0.000 0.241 36 P C 1.172 178.581 177.300 0.181 0.000 1.191 36 P CA 0.783 64.006 63.100 0.206 0.000 0.771 36 P CB 0.261 32.034 31.700 0.121 0.000 0.929 37 Q N 0.273 120.203 119.800 0.217 0.000 2.297 37 Q HA -0.055 4.133 4.340 -0.252 0.000 0.204 37 Q C 0.765 176.851 176.000 0.143 0.000 0.962 37 Q CA 0.748 56.649 55.803 0.164 0.000 0.879 37 Q CB -0.911 27.929 28.738 0.171 0.000 0.947 37 Q HN 0.326 nan 8.270 nan 0.000 0.462 38 L N 3.388 124.720 121.223 0.181 0.000 2.404 38 L HA 0.197 4.386 4.340 -0.252 0.000 0.277 38 L C 0.144 177.024 176.870 0.016 0.000 1.184 38 L CA -0.157 54.752 54.840 0.115 0.000 1.013 38 L CB 0.177 42.334 42.059 0.162 0.000 1.318 38 L HN -0.012 nan 8.230 nan 0.000 0.435 39 E N 2.657 122.856 120.200 -0.001 0.000 2.313 39 E HA 0.329 4.528 4.350 -0.252 0.000 0.272 39 E C 0.101 176.673 176.600 -0.046 0.000 1.038 39 E CA -0.749 55.623 56.400 -0.048 0.000 0.863 39 E CB 2.207 31.900 29.700 -0.012 0.000 1.060 39 E HN 0.369 nan 8.360 nan 0.000 0.402 40 I N 2.268 122.797 120.570 -0.069 0.000 2.752 40 I HA -0.162 3.857 4.170 -0.252 0.000 0.286 40 I C 1.540 177.658 176.117 0.002 0.000 1.180 40 I CA 0.555 61.837 61.300 -0.030 0.000 1.404 40 I CB 0.092 38.073 38.000 -0.032 0.000 1.389 40 I HN 0.439 nan 8.210 nan 0.000 0.549 41 S N 3.773 119.488 115.700 0.024 0.000 2.497 41 S HA 0.154 4.472 4.470 -0.252 0.000 0.218 41 S C 0.410 175.038 174.600 0.047 0.000 1.023 41 S CA -0.284 57.937 58.200 0.034 0.000 0.913 41 S CB 0.365 63.589 63.200 0.040 0.000 0.800 41 S HN 0.750 nan 8.310 nan 0.000 0.505 42 E N 0.711 120.951 120.200 0.067 0.000 2.321 42 E HA 0.389 4.587 4.350 -0.252 0.000 0.281 42 E C -1.878 174.786 176.600 0.108 0.000 0.910 42 E CA -0.655 55.798 56.400 0.087 0.000 0.770 42 E CB 2.356 32.130 29.700 0.124 0.000 1.225 42 E HN 0.069 nan 8.360 nan 0.000 0.417 43 V N 5.659 125.613 119.914 0.067 0.000 2.338 43 V HA 0.048 4.017 4.120 -0.252 0.000 0.255 43 V C 0.761 176.881 176.094 0.043 0.000 1.082 43 V CA -0.269 62.060 62.300 0.049 0.000 0.951 43 V CB 0.057 31.878 31.823 -0.003 0.000 1.102 43 V HN 0.830 nan 8.190 nan 0.000 0.489 44 W N 4.695 125.937 121.300 -0.096 0.000 2.363 44 W HA 0.155 4.674 4.660 -0.234 0.000 0.296 44 W C 0.880 177.232 176.519 -0.279 0.000 1.212 44 W CA 1.198 58.459 57.345 -0.141 0.000 1.260 44 W CB 0.358 29.741 29.460 -0.128 0.000 1.131 44 W HN 0.597 nan 8.180 nan 0.000 0.530 45 A N 0.265 122.888 122.820 -0.329 0.000 2.589 45 A HA 0.583 4.752 4.320 -0.252 0.000 0.296 45 A C -1.241 176.053 177.584 -0.483 0.000 1.062 45 A CA -0.832 50.808 52.037 -0.662 0.000 0.686 45 A CB 1.372 19.530 19.000 -1.405 0.000 1.282 45 A HN -0.019 nan 8.150 nan 0.000 0.404 46 K N 1.948 122.158 120.400 -0.318 0.000 2.723 46 K HA 0.290 4.459 4.320 -0.252 0.000 0.229 46 K C -1.999 174.668 176.600 0.111 0.000 1.022 46 K CA -0.205 56.001 56.287 -0.136 0.000 1.045 46 K CB 1.032 33.506 32.500 -0.045 0.000 1.227 46 K HN 0.647 nan 8.250 nan 0.000 0.516 47 W N 2.012 123.232 121.300 -0.133 0.000 2.632 47 W HA 0.349 4.865 4.660 -0.240 0.000 0.328 47 W C 0.074 176.655 176.519 0.103 0.000 1.044 47 W CA -1.020 56.274 57.345 -0.086 0.000 1.225 47 W CB 0.975 30.259 29.460 -0.295 0.000 1.396 47 W HN 0.367 nan 8.180 nan 0.000 0.499 48 D N 0.520 121.127 120.400 0.345 0.000 2.294 48 D HA 0.693 5.181 4.640 -0.252 0.000 0.250 48 D C 0.581 177.060 176.300 0.298 0.000 1.058 48 D CA -0.031 54.129 54.000 0.268 0.000 0.950 48 D CB 2.199 43.069 40.800 0.118 0.000 1.158 48 D HN 0.483 nan 8.370 nan 0.000 0.453 49 G N -1.754 107.086 108.800 0.067 0.000 2.428 49 G HA2 0.542 4.350 3.960 -0.252 0.000 0.305 49 G HA3 0.542 4.350 3.960 -0.252 0.000 0.305 49 G C 0.081 174.789 174.900 -0.320 0.000 1.260 49 G CA 0.556 45.508 45.100 -0.247 0.000 0.853 49 G HN 0.819 nan 8.290 nan 0.000 0.480 50 G N -0.071 108.456 108.800 -0.454 0.000 2.547 50 G HA2 -0.184 3.625 3.960 -0.252 0.000 0.271 50 G HA3 -0.184 3.625 3.960 -0.252 0.000 0.271 50 G C 0.063 174.854 174.900 -0.182 0.000 1.209 50 G CA 0.314 45.229 45.100 -0.308 0.000 0.959 50 G HN 1.311 nan 8.290 nan 0.000 0.563 51 N N -0.059 118.566 118.700 -0.126 0.000 2.483 51 N HA 0.382 4.970 4.740 -0.252 0.000 0.269 51 N C 0.324 175.795 175.510 -0.065 0.000 1.209 51 N CA -0.161 52.839 53.050 -0.084 0.000 0.969 51 N CB 1.435 39.884 38.487 -0.063 0.000 1.173 51 N HN 0.512 nan 8.380 nan 0.000 0.475 52 V N 1.239 121.122 119.914 -0.052 0.000 2.555 52 V HA 0.147 4.116 4.120 -0.252 0.000 0.286 52 V C 0.725 176.801 176.094 -0.030 0.000 1.044 52 V CA 0.226 62.502 62.300 -0.040 0.000 1.026 52 V CB 0.965 32.767 31.823 -0.035 0.000 0.981 52 V HN 0.626 nan 8.190 nan 0.000 0.480 53 T N 4.603 119.143 114.554 -0.024 0.000 2.908 53 T HA 0.541 4.739 4.350 -0.252 0.000 0.290 53 T C -0.208 174.484 174.700 -0.013 0.000 1.034 53 T CA -0.843 61.246 62.100 -0.017 0.000 1.010 53 T CB 1.829 70.689 68.868 -0.014 0.000 1.068 53 T HN 0.649 nan 8.240 nan 0.000 0.481 58 D N -0.453 119.923 120.400 -0.040 0.000 2.350 58 D HA 0.387 4.876 4.640 -0.252 0.000 0.213 58 D C 1.039 177.325 176.300 -0.023 0.000 1.031 58 D CA 0.686 54.669 54.000 -0.027 0.000 0.861 58 D CB 0.573 41.355 40.800 -0.030 0.000 0.926 58 D HN 0.695 nan 8.370 nan 0.000 0.520 59 A N 0.225 123.017 122.820 -0.047 0.000 2.317 59 A HA 0.652 4.820 4.320 -0.252 0.000 0.327 59 A C -0.350 177.299 177.584 0.107 0.000 1.178 59 A CA -0.735 51.288 52.037 -0.024 0.000 0.817 59 A CB 1.217 20.091 19.000 -0.210 0.000 1.189 59 A HN -0.033 nan 8.150 nan 0.000 0.489 60 K N 1.938 122.442 120.400 0.173 0.000 2.541 60 K HA 0.426 4.594 4.320 -0.252 0.000 0.250 60 K C -1.719 174.979 176.600 0.163 0.000 0.950 60 K CA -0.469 55.932 56.287 0.190 0.000 0.805 60 K CB 2.043 34.584 32.500 0.069 0.000 1.166 60 K HN 0.612 nan 8.250 nan 0.000 0.430 61 L N 1.486 122.772 121.223 0.105 0.000 2.295 61 L HA 0.509 4.698 4.340 -0.252 0.000 0.285 61 L C -0.699 176.045 176.870 -0.209 0.000 1.035 61 L CA 0.292 55.036 54.840 -0.160 0.000 0.806 61 L CB 1.770 43.478 42.059 -0.585 0.000 1.214 61 L HN 0.507 nan 8.230 nan 0.000 0.426 62 T N 4.805 119.269 114.554 -0.148 0.000 2.792 62 T HA 0.800 4.999 4.350 -0.252 0.000 0.280 62 T C -0.630 173.977 174.700 -0.155 0.000 0.990 62 T CA -0.318 61.704 62.100 -0.130 0.000 0.960 62 T CB 1.395 70.261 68.868 -0.004 0.000 0.939 62 T HN 0.807 nan 8.240 nan 0.000 0.439 63 A N 4.196 126.852 122.820 -0.274 0.000 2.332 63 A HA 0.737 4.905 4.320 -0.252 0.000 0.300 63 A C -0.516 176.997 177.584 -0.117 0.000 1.153 63 A CA -0.884 50.908 52.037 -0.408 0.000 0.764 63 A CB 0.592 18.961 19.000 -1.051 0.000 1.174 63 A HN 0.677 nan 8.150 nan 0.000 0.467 64 N N 1.353 120.157 118.700 0.173 0.000 2.319 64 N HA 0.618 5.207 4.740 -0.252 0.000 0.305 64 N C -1.082 174.618 175.510 0.317 0.000 1.103 64 N CA -0.291 52.887 53.050 0.213 0.000 0.815 64 N CB 1.865 40.422 38.487 0.116 0.000 1.288 64 N HN 0.572 nan 8.380 nan 0.000 0.493 65 I N 1.564 122.267 120.570 0.221 0.000 2.378 65 I HA 0.397 4.415 4.170 -0.252 0.000 0.291 65 I C 0.191 176.339 176.117 0.050 0.000 0.992 65 I CA -0.582 60.770 61.300 0.088 0.000 1.154 65 I CB 1.356 39.400 38.000 0.073 0.000 1.315 65 I HN 0.161 nan 8.210 nan 0.000 0.448 66 R N 3.464 123.975 120.500 0.018 0.000 2.711 66 R HA 0.719 4.908 4.340 -0.252 0.000 0.284 66 R C -0.626 175.689 176.300 0.025 0.000 0.968 66 R CA -0.745 55.364 56.100 0.015 0.000 0.924 66 R CB 2.351 32.656 30.300 0.009 0.000 1.162 66 R HN 0.704 nan 8.270 nan 0.000 0.465 67 T N -1.592 112.987 114.554 0.042 0.000 2.901 67 T HA 0.900 5.099 4.350 -0.252 0.000 0.293 67 T C 0.003 174.757 174.700 0.090 0.000 1.084 67 T CA -0.769 61.376 62.100 0.075 0.000 1.008 67 T CB 2.433 71.345 68.868 0.072 0.000 1.170 67 T HN 0.778 nan 8.240 nan 0.000 0.509 68 G N -0.128 108.754 108.800 0.136 0.000 2.328 68 G HA2 0.402 4.211 3.960 -0.252 0.000 0.295 68 G HA3 0.402 4.211 3.960 -0.252 0.000 0.295 68 G C -1.475 173.520 174.900 0.157 0.000 1.413 68 G CA -0.968 44.214 45.100 0.136 0.000 0.817 68 G HN 0.987 nan 8.290 nan 0.000 0.546 69 E N 0.200 120.432 120.200 0.052 0.000 2.558 69 E HA 0.222 4.421 4.350 -0.252 0.000 0.255 69 E C 0.528 177.012 176.600 -0.193 0.000 0.968 69 E CA 0.595 56.896 56.400 -0.166 0.000 0.939 69 E CB -0.000 29.479 29.700 -0.368 0.000 0.921 69 E HN 0.686 nan 8.360 nan 0.000 0.477 70 H N 1.117 120.179 119.070 -0.014 0.000 3.636 70 H HA -0.187 4.215 4.556 -0.256 0.000 0.179 70 H C -0.985 174.056 175.328 -0.479 0.000 0.968 70 H CA 1.257 57.151 56.048 -0.257 0.000 1.220 70 H CB -2.067 27.463 29.762 -0.387 0.000 1.023 70 H HN 0.367 nan 8.280 nan 0.000 0.366 71 F N 0.008 120.018 119.950 0.100 0.000 2.532 71 F HA 0.365 4.747 4.527 -0.241 0.000 0.321 71 F C 1.539 177.395 175.800 0.093 0.000 1.089 71 F CA -0.740 57.308 58.000 0.081 0.000 0.926 71 F CB 1.329 40.352 39.000 0.037 0.000 1.168 71 F HN -0.161 nan 8.300 nan 0.000 0.459 72 L N 1.461 122.882 121.223 0.331 0.000 2.044 72 L HA 0.001 4.189 4.340 -0.252 0.000 0.205 72 L C 0.474 177.472 176.870 0.213 0.000 1.075 72 L CA 1.292 56.284 54.840 0.253 0.000 0.747 72 L CB -0.071 42.170 42.059 0.304 0.000 0.903 72 L HN 0.661 nan 8.230 nan 0.000 0.435 73 K N -1.683 118.851 120.400 0.223 0.000 2.607 73 K HA 0.623 4.791 4.320 -0.252 0.000 0.287 73 K C -1.662 174.988 176.600 0.083 0.000 0.996 73 K CA -0.806 55.539 56.287 0.097 0.000 0.876 73 K CB 1.758 34.235 32.500 -0.038 0.000 1.496 73 K HN -0.183 nan 8.250 nan 0.000 0.415 74 A N 1.591 124.399 122.820 -0.020 0.000 2.330 74 A HA 0.674 4.842 4.320 -0.252 0.000 0.313 74 A C -1.105 176.428 177.584 -0.086 0.000 1.124 74 A CA -0.933 51.069 52.037 -0.058 0.000 0.774 74 A CB 0.852 19.801 19.000 -0.086 0.000 1.198 74 A HN 0.754 nan 8.150 nan 0.000 0.465 75 R N 1.651 122.046 120.500 -0.176 0.000 2.310 75 R HA 0.632 4.820 4.340 -0.252 0.000 0.324 75 R C -0.704 175.429 176.300 -0.278 0.000 0.955 75 R CA -0.355 55.514 56.100 -0.386 0.000 0.830 75 R CB 1.244 31.023 30.300 -0.867 0.000 1.154 75 R HN 0.594 nan 8.270 nan 0.000 0.458 76 E N 3.186 123.376 120.200 -0.016 0.000 2.186 76 E HA 0.494 4.693 4.350 -0.252 0.000 0.255 76 E C -1.264 175.402 176.600 0.110 0.000 0.881 76 E CA -0.896 55.483 56.400 -0.034 0.000 0.752 76 E CB 1.427 31.166 29.700 0.065 0.000 1.176 76 E HN 0.826 nan 8.360 nan 0.000 0.421 77 A N 4.874 127.695 122.820 0.002 0.000 2.276 77 A HA 0.353 4.522 4.320 -0.252 0.000 0.316 77 A C -1.233 176.390 177.584 0.064 0.000 1.229 77 A CA -0.496 51.623 52.037 0.137 0.000 0.851 77 A CB 0.544 19.747 19.000 0.339 0.000 1.165 77 A HN 0.825 nan 8.150 nan 0.000 0.513 78 H N 2.599 121.686 119.070 0.027 0.000 2.970 78 H HA 0.539 4.950 4.556 -0.241 0.000 0.315 78 H C -1.598 173.787 175.328 0.094 0.000 0.992 78 H CA -0.623 55.496 56.048 0.118 0.000 1.363 78 H CB 0.721 30.628 29.762 0.242 0.000 1.532 78 H HN 0.579 nan 8.280 nan 0.000 0.514 79 I N 6.017 126.724 120.570 0.227 0.000 2.362 79 I HA 0.264 4.283 4.170 -0.252 0.000 0.289 79 I C -0.687 175.512 176.117 0.137 0.000 0.994 79 I CA -0.710 60.685 61.300 0.159 0.000 1.158 79 I CB 1.732 39.893 38.000 0.267 0.000 1.315 79 I HN 0.226 nan 8.210 nan 0.000 0.451 80 V N 5.246 125.197 119.914 0.062 0.000 2.656 80 V HA 0.570 4.538 4.120 -0.252 0.000 0.307 80 V C -0.797 175.346 176.094 0.082 0.000 1.051 80 V CA -0.513 61.816 62.300 0.048 0.000 0.893 80 V CB 2.013 33.796 31.823 -0.068 0.000 0.999 80 V HN 0.865 nan 8.190 nan 0.000 0.426 81 D N 3.972 124.427 120.400 0.092 0.000 2.732 81 D HA 0.522 5.010 4.640 -0.252 0.000 0.292 81 D C -2.397 173.930 176.300 0.045 0.000 1.135 81 D CA -1.918 52.116 54.000 0.057 0.000 1.071 81 D CB 1.037 41.863 40.800 0.044 0.000 1.457 81 D HN 0.165 nan 8.370 nan 0.000 0.547 82 P HA -0.062 nan 4.420 nan 0.000 0.218 82 P C 0.171 177.492 177.300 0.034 0.000 1.146 82 P CA 1.599 64.713 63.100 0.023 0.000 0.813 82 P CB 0.027 31.735 31.700 0.014 0.000 0.778 83 N N -2.291 116.444 118.700 0.057 0.000 2.294 83 N HA 0.049 4.637 4.740 -0.252 0.000 0.186 83 N C 0.004 175.570 175.510 0.093 0.000 1.107 83 N CA -0.037 53.057 53.050 0.072 0.000 0.884 83 N CB 0.362 38.902 38.487 0.088 0.000 1.030 83 N HN 0.106 nan 8.380 nan 0.000 0.482 84 S N -0.708 115.058 115.700 0.109 0.000 2.599 84 S HA 0.533 4.851 4.470 -0.252 0.000 0.287 84 S C -1.734 172.927 174.600 0.102 0.000 1.105 84 S CA -0.863 57.405 58.200 0.112 0.000 0.899 84 S CB 2.837 66.154 63.200 0.195 0.000 1.100 84 S HN -0.057 nan 8.310 nan 0.000 0.482 85 D N 0.698 121.155 120.400 0.096 0.000 2.365 85 D HA 0.392 4.880 4.640 -0.252 0.000 0.235 85 D C -1.561 174.927 176.300 0.313 0.000 1.368 85 D CA -0.156 53.982 54.000 0.230 0.000 1.001 85 D CB 0.802 41.728 40.800 0.210 0.000 1.364 85 D HN 0.644 nan 8.370 nan 0.000 0.577 86 I N 3.449 124.154 120.570 0.226 0.000 2.406 86 I HA 0.289 4.307 4.170 -0.252 0.000 0.290 86 I C -1.029 175.189 176.117 0.168 0.000 0.999 86 I CA -1.005 60.325 61.300 0.049 0.000 1.124 86 I CB 1.759 39.683 38.000 -0.127 0.000 1.289 86 I HN 0.270 nan 8.210 nan 0.000 0.441 87 Y N 7.178 127.293 120.300 -0.309 0.000 2.388 87 Y HA 0.385 4.806 4.550 -0.216 0.000 0.328 87 Y C -0.407 175.297 175.900 -0.326 0.000 0.963 87 Y CA -0.618 57.263 58.100 -0.364 0.000 1.240 87 Y CB 0.815 38.879 38.460 -0.659 0.000 1.118 87 Y HN 0.484 nan 8.280 nan 0.000 0.484 88 N N 4.798 123.252 118.700 -0.409 0.000 2.511 88 N HA 0.318 4.906 4.740 -0.252 0.000 0.249 88 N C -1.514 173.721 175.510 -0.458 0.000 0.971 88 N CA 0.050 52.898 53.050 -0.335 0.000 0.938 88 N CB 1.178 39.567 38.487 -0.164 0.000 1.131 88 N HN 0.630 nan 8.380 nan 0.000 0.505 89 T N 3.905 118.191 114.554 -0.447 0.000 2.876 89 T HA 0.580 4.779 4.350 -0.252 0.000 0.289 89 T C -0.096 174.446 174.700 -0.262 0.000 1.014 89 T CA -0.398 61.475 62.100 -0.379 0.000 0.986 89 T CB 1.312 69.922 68.868 -0.431 0.000 1.021 89 T HN 0.325 nan 8.240 nan 0.000 0.458 90 I N 2.820 123.242 120.570 -0.248 0.000 2.533 90 I HA 0.372 4.390 4.170 -0.252 0.000 0.290 90 I C -1.248 174.714 176.117 -0.258 0.000 1.056 90 I CA -0.996 60.128 61.300 -0.293 0.000 1.057 90 I CB 2.036 39.816 38.000 -0.368 0.000 1.240 90 I HN 0.297 nan 8.210 nan 0.000 0.423 91 L N 6.753 127.818 121.223 -0.264 0.000 2.265 91 L HA 0.302 4.491 4.340 -0.252 0.000 0.288 91 L C -0.930 175.866 176.870 -0.123 0.000 1.058 91 L CA 0.065 54.812 54.840 -0.155 0.000 0.809 91 L CB 0.068 42.067 42.059 -0.101 0.000 1.179 91 L HN 0.326 nan 8.230 nan 0.000 0.429 92 Y N 5.528 125.841 120.300 0.023 0.000 2.504 92 Y HA 0.362 4.785 4.550 -0.212 0.000 0.339 92 Y C -1.885 174.157 175.900 0.236 0.000 0.974 92 Y CA -2.451 55.604 58.100 -0.075 0.000 1.232 92 Y CB 0.547 38.849 38.460 -0.263 0.000 1.108 92 Y HN 0.475 nan 8.280 nan 0.000 0.509 93 P HA 0.070 nan 4.420 nan 0.000 0.274 93 P C -0.520 176.900 177.300 0.200 0.000 1.237 93 P CA -0.542 62.632 63.100 0.123 0.000 0.793 93 P CB 1.143 32.810 31.700 -0.055 0.000 0.977 94 K N 0.208 120.636 120.400 0.047 0.000 2.397 94 K HA 0.148 4.317 4.320 -0.252 0.000 0.265 94 K C 0.951 177.583 176.600 0.053 0.000 0.982 94 K CA 0.333 56.666 56.287 0.077 0.000 0.931 94 K CB -0.057 32.458 32.500 0.025 0.000 0.943 94 K HN 0.553 nan 8.250 nan 0.000 0.501 95 T N -2.274 112.296 114.554 0.027 0.000 2.881 95 T HA 0.495 4.694 4.350 -0.252 0.000 0.278 95 T C 1.020 175.687 174.700 -0.055 0.000 0.982 95 T CA -0.069 62.005 62.100 -0.043 0.000 0.989 95 T CB 1.500 70.299 68.868 -0.115 0.000 1.058 95 T HN 0.792 nan 8.240 nan 0.000 0.529 96 G N -0.446 108.309 108.800 -0.075 0.000 2.179 96 G HA2 0.000 3.809 3.960 -0.252 0.000 0.220 96 G HA3 0.000 3.809 3.960 -0.252 0.000 0.220 96 G C 0.578 175.444 174.900 -0.056 0.000 0.990 96 G CA 0.035 45.098 45.100 -0.062 0.000 0.646 96 G HN 1.499 nan 8.290 nan 0.000 0.517 97 A N -0.132 122.652 122.820 -0.060 0.000 2.469 97 A HA 0.576 4.745 4.320 -0.252 0.000 0.245 97 A C 1.021 178.587 177.584 -0.031 0.000 1.221 97 A CA 1.579 53.584 52.037 -0.052 0.000 0.946 97 A CB 0.139 19.095 19.000 -0.073 0.000 1.049 97 A HN 1.261 nan 8.150 nan 0.000 0.529 98 D N -1.150 119.225 120.400 -0.041 0.000 2.911 98 D HA -0.151 4.337 4.640 -0.252 0.000 0.227 98 D C -0.276 176.027 176.300 0.005 0.000 1.164 98 D CA 0.700 54.698 54.000 -0.003 0.000 0.782 98 D CB -1.835 38.997 40.800 0.053 0.000 1.094 98 D HN 0.477 nan 8.370 nan 0.000 0.425 99 L N 0.078 121.264 121.223 -0.063 0.000 2.452 99 L HA 0.416 4.605 4.340 -0.252 0.000 0.267 99 L C -1.379 175.360 176.870 -0.218 0.000 1.188 99 L CA -1.434 53.367 54.840 -0.065 0.000 0.821 99 L CB 0.280 42.315 42.059 -0.041 0.000 1.102 99 L HN -0.018 nan 8.230 nan 0.000 0.470 100 P HA 0.134 nan 4.420 nan 0.000 0.276 100 P C -0.913 176.384 177.300 -0.006 0.000 1.252 100 P CA -0.691 62.245 63.100 -0.273 0.000 0.802 100 P CB 0.635 32.140 31.700 -0.326 0.000 1.035 101 C N 0.157 119.322 119.300 -0.225 0.000 2.580 101 C HA 0.379 4.687 4.460 -0.252 0.000 0.371 101 C C 0.555 175.357 174.990 -0.314 0.000 1.308 101 C CA -0.198 58.662 59.018 -0.264 0.000 2.428 101 C CB -0.944 26.384 27.740 -0.686 0.000 2.529 101 C HN 0.459 nan 8.230 nan 0.000 0.657 102 F N 1.387 120.959 119.950 -0.630 0.000 2.361 102 F HA 0.571 5.011 4.527 -0.146 0.000 0.364 102 F C 0.519 176.073 175.800 -0.411 0.000 1.120 102 F CA -0.326 57.236 58.000 -0.730 0.000 1.102 102 F CB 0.256 38.628 39.000 -1.048 0.000 1.183 102 F HN 0.691 nan 8.300 nan 0.000 0.476 103 G N 7.299 115.614 108.800 -0.808 0.000 2.400 103 G HA2 0.646 4.455 3.960 -0.252 0.000 0.333 103 G HA3 0.646 4.455 3.960 -0.252 0.000 0.333 103 G C -1.227 173.341 174.900 -0.553 0.000 1.143 103 G CA -0.911 43.876 45.100 -0.522 0.000 0.914 103 G HN 0.729 nan 8.290 nan 0.000 0.480 104 M N 0.673 120.093 119.600 -0.301 0.000 2.421 104 M HA 0.622 4.950 4.480 -0.252 0.000 0.287 104 M C -2.467 173.728 176.300 -0.176 0.000 1.183 104 M CA -0.886 54.306 55.300 -0.181 0.000 0.916 104 M CB 2.988 35.534 32.600 -0.090 0.000 1.701 104 M HN 0.364 nan 8.290 nan 0.000 0.470 105 D N 3.796 124.087 120.400 -0.181 0.000 2.330 105 D HA 0.463 4.951 4.640 -0.252 0.000 0.249 105 D C -1.644 174.430 176.300 -0.376 0.000 1.306 105 D CA -0.162 53.701 54.000 -0.229 0.000 0.956 105 D CB 0.976 41.705 40.800 -0.118 0.000 1.261 105 D HN 0.747 nan 8.370 nan 0.000 0.544 106 L N 3.388 124.237 121.223 -0.624 0.000 2.270 106 L HA 0.492 4.681 4.340 -0.252 0.000 0.286 106 L C 0.091 176.445 176.870 -0.860 0.000 1.059 106 L CA -0.194 53.943 54.840 -1.172 0.000 0.839 106 L CB 0.592 41.337 42.059 -2.191 0.000 1.221 106 L HN 0.205 nan 8.230 nan 0.000 0.431 107 M N 4.462 123.797 119.600 -0.442 0.000 2.023 107 M HA 0.319 4.647 4.480 -0.252 0.000 0.325 107 M C -0.333 175.763 176.300 -0.339 0.000 0.963 107 M CA -0.226 54.800 55.300 -0.456 0.000 0.928 107 M CB 1.712 33.935 32.600 -0.628 0.000 1.429 107 M HN 0.362 nan 8.290 nan 0.000 0.404 108 K N 2.762 123.098 120.400 -0.106 0.000 2.248 108 K HA 0.339 4.508 4.320 -0.252 0.000 0.281 108 K C -0.693 175.719 176.600 -0.314 0.000 1.054 108 K CA -0.092 56.131 56.287 -0.107 0.000 0.903 108 K CB 0.761 33.266 32.500 0.009 0.000 1.077 108 K HN 0.573 nan 8.250 nan 0.000 0.474 109 F N 1.013 121.009 119.950 0.077 0.000 2.419 109 F HA 0.008 4.386 4.527 -0.249 0.000 0.283 109 F C 1.200 177.040 175.800 0.067 0.000 1.044 109 F CA -0.072 57.968 58.000 0.066 0.000 1.376 109 F CB 0.527 39.556 39.000 0.047 0.000 1.131 109 F HN 0.549 nan 8.300 nan 0.000 0.585 110 S N -0.778 115.055 115.700 0.221 0.000 2.900 110 S HA 0.270 4.588 4.470 -0.252 0.000 0.320 110 S C -0.470 174.177 174.600 0.078 0.000 1.130 110 S CA -0.392 57.888 58.200 0.132 0.000 0.863 110 S CB 0.951 64.225 63.200 0.122 0.000 1.295 110 S HN 0.135 nan 8.310 nan 0.000 0.596 111 D N -0.477 119.954 120.400 0.052 0.000 2.325 111 D HA 0.155 4.644 4.640 -0.252 0.000 0.225 111 D C 0.911 177.229 176.300 0.029 0.000 1.096 111 D CA -0.184 53.830 54.000 0.024 0.000 0.844 111 D CB -0.093 40.712 40.800 0.008 0.000 0.925 111 D HN 0.633 nan 8.370 nan 0.000 0.513 112 K N -0.259 120.172 120.400 0.053 0.000 2.435 112 K HA 0.128 4.297 4.320 -0.252 0.000 0.199 112 K C 0.540 177.192 176.600 0.088 0.000 1.153 112 K CA -0.322 56.001 56.287 0.059 0.000 0.974 112 K CB 0.764 33.297 32.500 0.055 0.000 0.997 112 K HN -0.061 nan 8.250 nan 0.000 0.547 113 K N 2.329 122.799 120.400 0.118 0.000 2.358 113 K HA 0.301 4.470 4.320 -0.252 0.000 0.260 113 K C -1.470 175.233 176.600 0.172 0.000 0.956 113 K CA -0.683 55.708 56.287 0.172 0.000 0.834 113 K CB 2.083 34.716 32.500 0.221 0.000 1.102 113 K HN 0.024 nan 8.250 nan 0.000 0.431 114 V N 4.788 124.789 119.914 0.145 0.000 2.925 114 V HA 0.642 4.611 4.120 -0.252 0.000 0.311 114 V C -1.451 174.662 176.094 0.033 0.000 1.104 114 V CA -0.741 61.623 62.300 0.106 0.000 0.954 114 V CB 1.658 33.550 31.823 0.115 0.000 1.022 114 V HN 0.773 nan 8.190 nan 0.000 0.427 115 I N 5.872 126.397 120.570 -0.075 0.000 2.436 115 I HA 0.509 4.527 4.170 -0.252 0.000 0.289 115 I C -0.731 175.240 176.117 -0.244 0.000 1.010 115 I CA -0.517 60.583 61.300 -0.333 0.000 1.098 115 I CB 1.943 39.673 38.000 -0.450 0.000 1.266 115 I HN 0.500 nan 8.210 nan 0.000 0.434 116 I N 6.804 127.231 120.570 -0.238 0.000 2.321 116 I HA 0.378 4.396 4.170 -0.252 0.000 0.291 116 I C -0.603 175.372 176.117 -0.236 0.000 0.998 116 I CA -0.524 60.668 61.300 -0.181 0.000 1.227 116 I CB 1.609 39.630 38.000 0.034 0.000 1.368 116 I HN 0.224 nan 8.210 nan 0.000 0.466 117 V N 7.747 127.546 119.914 -0.193 0.000 2.525 117 V HA 0.549 4.518 4.120 -0.252 0.000 0.299 117 V C -0.738 175.344 176.094 -0.022 0.000 1.034 117 V CA -0.673 61.520 62.300 -0.178 0.000 0.863 117 V CB 1.274 33.004 31.823 -0.156 0.000 0.999 117 V HN 0.554 nan 8.190 nan 0.000 0.423 118 F N 1.500 121.405 119.950 -0.075 0.000 2.619 118 F HA 0.988 5.345 4.527 -0.284 0.000 0.308 118 F C -1.080 174.603 175.800 -0.196 0.000 1.097 118 F CA -0.795 57.080 58.000 -0.209 0.000 0.953 118 F CB 2.106 41.002 39.000 -0.174 0.000 1.287 118 F HN 0.432 nan 8.300 nan 0.000 0.446 119 D N 0.906 121.195 120.400 -0.185 0.000 2.685 119 D HA 0.369 4.857 4.640 -0.252 0.000 0.236 119 D C -1.715 174.401 176.300 -0.307 0.000 1.233 119 D CA -0.651 53.326 54.000 -0.038 0.000 0.760 119 D CB 1.684 42.630 40.800 0.244 0.000 1.410 119 D HN 0.385 nan 8.370 nan 0.000 0.439 120 F N 1.446 121.575 119.950 0.298 0.000 2.506 120 F HA 0.287 4.686 4.527 -0.215 0.000 0.371 120 F C 0.997 176.796 175.800 -0.001 0.000 1.078 120 F CA 0.051 58.143 58.000 0.154 0.000 1.195 120 F CB 0.586 39.801 39.000 0.359 0.000 1.099 120 F HN -0.021 nan 8.300 nan 0.000 0.548 121 Q N 3.108 122.843 119.800 -0.109 0.000 2.462 121 Q HA 0.129 4.317 4.340 -0.252 0.000 0.247 121 Q C -0.494 175.280 176.000 -0.377 0.000 1.044 121 Q CA -0.507 55.110 55.803 -0.309 0.000 0.803 121 Q CB 0.998 29.394 28.738 -0.571 0.000 1.190 121 Q HN 0.538 nan 8.270 nan 0.000 0.507 122 H N 4.793 123.748 119.070 -0.192 0.000 2.848 122 H HA 0.049 4.455 4.556 -0.250 0.000 0.317 122 H C -1.550 173.795 175.328 0.029 0.000 1.046 122 H CA -1.558 54.433 56.048 -0.095 0.000 1.470 122 H CB 1.259 31.066 29.762 0.075 0.000 1.483 122 H HN 0.445 nan 8.280 nan 0.000 0.548 123 P HA -0.133 nan 4.420 nan 0.000 0.219 123 P C 0.533 178.029 177.300 0.326 0.000 1.146 123 P CA 0.966 64.121 63.100 0.092 0.000 0.808 123 P CB 0.386 32.049 31.700 -0.062 0.000 0.779 124 R N 1.405 122.195 120.500 0.483 0.000 2.298 124 R HA 0.122 4.310 4.340 -0.252 0.000 0.310 124 R C 0.678 177.114 176.300 0.226 0.000 1.068 124 R CA -0.310 55.986 56.100 0.327 0.000 0.957 124 R CB 0.495 30.920 30.300 0.209 0.000 1.003 124 R HN 0.202 nan 8.270 nan 0.000 0.454 125 E N 3.027 123.291 120.200 0.106 0.000 2.349 125 E HA 0.097 4.296 4.350 -0.252 0.000 0.265 125 E C -0.459 176.095 176.600 -0.076 0.000 1.064 125 E CA -0.716 55.586 56.400 -0.164 0.000 0.886 125 E CB 0.805 30.476 29.700 -0.049 0.000 1.036 125 E HN 0.412 nan 8.360 nan 0.000 0.413 126 K N -0.468 119.845 120.400 -0.144 0.000 3.209 126 K HA -0.238 3.930 4.320 -0.252 0.000 0.289 126 K C -1.446 175.177 176.600 0.040 0.000 1.191 126 K CA 0.998 57.255 56.287 -0.050 0.000 0.851 126 K CB -1.729 30.759 32.500 -0.019 0.000 1.242 126 K HN 0.611 nan 8.250 nan 0.000 0.480 127 Y N 0.322 120.554 120.300 -0.114 0.000 2.328 127 Y HA 0.507 4.903 4.550 -0.256 0.000 0.337 127 Y C -0.824 175.040 175.900 -0.060 0.000 0.966 127 Y CA -2.062 55.977 58.100 -0.102 0.000 1.136 127 Y CB 0.983 39.340 38.460 -0.171 0.000 1.170 127 Y HN 0.042 nan 8.280 nan 0.000 0.470 128 L N 8.793 129.734 121.223 -0.470 0.000 2.302 128 L HA 0.330 4.518 4.340 -0.252 0.000 0.285 128 L C -1.062 175.389 176.870 -0.699 0.000 1.090 128 L CA -0.085 54.503 54.840 -0.420 0.000 0.866 128 L CB -0.695 41.234 42.059 -0.217 0.000 1.244 128 L HN 0.615 nan 8.230 nan 0.000 0.435 129 F N 4.414 123.925 119.950 -0.732 0.000 2.371 129 F HA 0.668 5.046 4.527 -0.247 0.000 0.329 129 F C 0.315 175.988 175.800 -0.212 0.000 1.107 129 F CA 0.276 57.943 58.000 -0.555 0.000 1.137 129 F CB 1.196 40.059 39.000 -0.228 0.000 1.214 129 F HN 0.566 nan 8.300 nan 0.000 0.536 130 S N 3.404 118.470 115.700 -1.058 0.000 2.552 130 S HA 0.684 5.002 4.470 -0.252 0.000 0.272 130 S C -2.029 172.052 174.600 -0.865 0.000 1.150 130 S CA -0.960 56.839 58.200 -0.669 0.000 0.849 130 S CB 1.254 64.249 63.200 -0.342 0.000 1.113 130 S HN 0.589 nan 8.310 nan 0.000 0.458 131 V N 2.389 121.990 119.914 -0.521 0.000 2.350 131 V HA 0.436 4.405 4.120 -0.252 0.000 0.285 131 V C -0.396 175.564 176.094 -0.223 0.000 1.014 131 V CA -0.543 61.517 62.300 -0.400 0.000 0.831 131 V CB 1.179 32.756 31.823 -0.411 0.000 1.000 131 V HN 1.001 nan 8.190 nan 0.000 0.433 132 D N 3.568 123.859 120.400 -0.183 0.000 2.425 132 D HA 0.469 4.958 4.640 -0.252 0.000 0.247 132 D C 1.096 177.346 176.300 -0.084 0.000 1.147 132 D CA 1.950 55.883 54.000 -0.111 0.000 0.879 132 D CB 1.235 41.979 40.800 -0.094 0.000 1.179 132 D HN 0.882 nan 8.370 nan 0.000 0.456 133 G N 2.376 111.145 108.800 -0.051 0.000 2.253 133 G HA2 -0.188 3.620 3.960 -0.252 0.000 0.209 133 G HA3 -0.188 3.620 3.960 -0.252 0.000 0.209 133 G C -0.170 174.718 174.900 -0.020 0.000 0.997 133 G CA -0.152 44.929 45.100 -0.032 0.000 0.640 133 G HN 0.470 nan 8.290 nan 0.000 0.496 134 L N 1.972 123.171 121.223 -0.041 0.000 2.375 134 L HA 0.682 4.871 4.340 -0.252 0.000 0.268 134 L C -1.813 175.113 176.870 0.094 0.000 1.058 134 L CA -2.180 52.640 54.840 -0.032 0.000 0.803 134 L CB 0.670 42.590 42.059 -0.231 0.000 1.212 134 L HN -0.121 nan 8.230 nan 0.000 0.451 135 P HA 0.097 nan 4.420 nan 0.000 0.266 135 P C -1.071 176.380 177.300 0.252 0.000 1.193 135 P CA 0.001 63.267 63.100 0.278 0.000 0.770 135 P CB 0.420 32.393 31.700 0.456 0.000 0.836 136 E N 0.855 121.160 120.200 0.175 0.000 2.227 136 E HA 0.383 4.582 4.350 -0.252 0.000 0.268 136 E C -0.992 175.675 176.600 0.112 0.000 0.907 136 E CA -0.626 55.854 56.400 0.134 0.000 0.786 136 E CB 1.611 31.357 29.700 0.076 0.000 1.191 136 E HN 0.375 nan 8.360 nan 0.000 0.411 137 D N 2.073 122.530 120.400 0.096 0.000 2.788 137 D HA 0.006 4.495 4.640 -0.252 0.000 0.247 137 D C -0.448 175.872 176.300 0.032 0.000 1.236 137 D CA -0.355 53.680 54.000 0.058 0.000 0.898 137 D CB 1.335 42.159 40.800 0.040 0.000 1.401 137 D HN 0.572 nan 8.370 nan 0.000 0.549 138 D N 2.594 122.993 120.400 -0.000 0.000 2.349 138 D HA 0.064 4.553 4.640 -0.252 0.000 0.224 138 D C 1.069 177.328 176.300 -0.069 0.000 1.029 138 D CA 0.543 54.522 54.000 -0.034 0.000 0.879 138 D CB -0.011 40.758 40.800 -0.052 0.000 0.906 138 D HN 0.719 nan 8.370 nan 0.000 0.528 139 G N 1.360 110.117 108.800 -0.071 0.000 2.248 139 G HA2 -0.293 3.516 3.960 -0.252 0.000 0.252 139 G HA3 -0.293 3.516 3.960 -0.252 0.000 0.252 139 G C 0.611 175.418 174.900 -0.155 0.000 1.085 139 G CA 0.280 45.332 45.100 -0.081 0.000 0.845 139 G HN 0.428 nan 8.290 nan 0.000 0.494 140 K N -1.256 118.954 120.400 -0.316 0.000 2.358 140 K HA 0.341 4.510 4.320 -0.252 0.000 0.197 140 K C 0.783 177.041 176.600 -0.569 0.000 1.025 140 K CA 0.186 56.138 56.287 -0.559 0.000 1.104 140 K CB 0.275 32.228 32.500 -0.911 0.000 0.855 140 K HN 0.461 nan 8.250 nan 0.000 0.531 141 Y N -0.390 119.918 120.300 0.014 0.000 2.499 141 Y HA 0.315 4.712 4.550 -0.255 0.000 0.253 141 Y C -0.641 175.290 175.900 0.052 0.000 1.105 141 Y CA -0.769 57.340 58.100 0.016 0.000 1.240 141 Y CB 1.111 39.561 38.460 -0.017 0.000 1.289 141 Y HN -0.176 nan 8.280 nan 0.000 0.534 142 R N -0.177 120.478 120.500 0.258 0.000 6.854 142 R HA -0.030 4.158 4.340 -0.252 0.000 0.282 142 R C -1.886 174.589 176.300 0.290 0.000 0.800 142 R CA -0.542 55.680 56.100 0.203 0.000 1.703 142 R CB -1.816 28.531 30.300 0.079 0.000 1.414 142 R HN 0.166 nan 8.270 nan 0.000 0.834 143 F N 6.587 126.556 119.950 0.032 0.000 2.421 143 F HA 0.543 4.919 4.527 -0.251 0.000 0.358 143 F C 0.826 176.728 175.800 0.171 0.000 1.115 143 F CA 0.004 58.052 58.000 0.080 0.000 1.160 143 F CB 0.512 39.548 39.000 0.061 0.000 1.123 143 F HN 0.553 nan 8.300 nan 0.000 0.508 144 F N 2.332 122.285 119.950 0.005 0.000 2.182 144 F HA -0.252 4.121 4.527 -0.257 0.000 0.320 144 F C -0.167 175.677 175.800 0.073 0.000 1.254 144 F CA -0.227 57.792 58.000 0.031 0.000 0.920 144 F CB 0.006 39.060 39.000 0.091 0.000 4.124 144 F HN 0.661 nan 8.300 nan 0.000 0.152 145 E N 4.820 124.506 120.200 -0.857 0.000 2.467 145 E HA 0.337 4.536 4.350 -0.252 0.000 0.264 145 E C -0.450 176.043 176.600 -0.178 0.000 1.020 145 E CA 0.331 56.404 56.400 -0.546 0.000 0.945 145 E CB 0.356 29.633 29.700 -0.705 0.000 0.942 145 E HN 0.499 nan 8.360 nan 0.000 0.449 146 M N 1.861 121.409 119.600 -0.085 0.000 2.598 146 M HA 0.476 4.805 4.480 -0.252 0.000 0.317 146 M C 0.771 177.077 176.300 0.010 0.000 1.179 146 M CA -0.003 55.316 55.300 0.032 0.000 0.936 146 M CB 1.491 34.098 32.600 0.012 0.000 1.713 146 M HN 0.972 nan 8.290 nan 0.000 0.460 147 G N 2.255 111.094 108.800 0.066 0.000 2.144 147 G HA2 -0.217 3.591 3.960 -0.252 0.000 0.218 147 G HA3 -0.217 3.591 3.960 -0.252 0.000 0.218 147 G C -0.229 174.629 174.900 -0.070 0.000 0.988 147 G CA -0.224 44.874 45.100 -0.004 0.000 0.659 147 G HN 0.624 nan 8.290 nan 0.000 0.522 148 N N 0.750 119.403 118.700 -0.078 0.000 2.706 148 N HA 0.497 5.086 4.740 -0.252 0.000 0.240 148 N C 0.885 176.172 175.510 -0.373 0.000 1.039 148 N CA -0.346 52.491 53.050 -0.354 0.000 0.888 148 N CB 0.020 38.272 38.487 -0.392 0.000 1.128 148 N HN 0.296 nan 8.380 nan 0.000 0.512 149 H N -0.023 118.986 119.070 -0.102 0.000 3.641 149 H HA -0.218 4.187 4.556 -0.251 0.000 0.193 149 H C -0.816 174.313 175.328 -0.333 0.000 1.013 149 H CA 0.981 56.923 56.048 -0.177 0.000 1.212 149 H CB -1.686 27.979 29.762 -0.161 0.000 1.089 149 H HN 0.352 nan 8.280 nan 0.000 0.339 150 F N 0.697 120.744 119.950 0.162 0.000 2.532 150 F HA 0.460 4.826 4.527 -0.269 0.000 0.321 150 F C 0.851 176.741 175.800 0.150 0.000 1.089 150 F CA -0.161 57.941 58.000 0.171 0.000 0.926 150 F CB 1.749 40.852 39.000 0.173 0.000 1.168 150 F HN 0.052 nan 8.300 nan 0.000 0.459 151 S N 1.714 117.659 115.700 0.407 0.000 2.738 151 S HA 0.381 4.699 4.470 -0.252 0.000 0.284 151 S C 1.001 175.748 174.600 0.246 0.000 1.146 151 S CA -0.670 57.734 58.200 0.340 0.000 0.997 151 S CB 1.341 64.874 63.200 0.556 0.000 1.081 151 S HN 0.719 nan 8.310 nan 0.000 0.553 152 K N 0.267 120.754 120.400 0.145 0.000 2.209 152 K HA -0.054 4.114 4.320 -0.252 0.000 0.204 152 K C 0.709 177.409 176.600 0.166 0.000 1.048 152 K CA 1.474 57.818 56.287 0.094 0.000 0.940 152 K CB -0.502 31.999 32.500 0.003 0.000 0.729 152 K HN 0.662 nan 8.250 nan 0.000 0.451 153 N N 0.524 119.394 118.700 0.283 0.000 2.268 153 N HA 0.092 4.681 4.740 -0.252 0.000 0.204 153 N C -0.011 175.802 175.510 0.505 0.000 1.124 153 N CA -0.196 53.100 53.050 0.411 0.000 0.838 153 N CB 0.303 39.084 38.487 0.490 0.000 0.994 153 N HN 0.118 nan 8.380 nan 0.000 0.489 154 I N 1.316 122.095 120.570 0.348 0.000 2.919 154 I HA -0.153 3.866 4.170 -0.252 0.000 0.299 154 I C -0.627 175.559 176.117 0.114 0.000 1.221 154 I CA 0.362 61.804 61.300 0.236 0.000 1.424 154 I CB 0.162 38.251 38.000 0.149 0.000 1.358 154 I HN 0.021 nan 8.210 nan 0.000 0.551 155 F N 8.155 127.945 119.950 -0.267 0.000 2.334 155 F HA 0.492 4.861 4.527 -0.263 0.000 0.367 155 F C -0.781 174.675 175.800 -0.573 0.000 1.115 155 F CA -0.469 57.202 58.000 -0.549 0.000 1.116 155 F CB 0.780 39.027 39.000 -1.255 0.000 1.230 155 F HN 0.095 nan 8.300 nan 0.000 0.484 156 V N 6.670 126.181 119.914 -0.672 0.000 2.495 156 V HA 0.683 4.651 4.120 -0.252 0.000 0.298 156 V C -0.510 175.206 176.094 -0.630 0.000 1.031 156 V CA -0.806 61.182 62.300 -0.519 0.000 0.871 156 V CB 1.695 33.365 31.823 -0.254 0.000 0.988 156 V HN 0.509 nan 8.190 nan 0.000 0.432 157 R N 3.056 123.229 120.500 -0.545 0.000 2.548 157 R HA 0.439 4.628 4.340 -0.252 0.000 0.280 157 R C -1.690 174.477 176.300 -0.221 0.000 1.061 157 R CA -0.631 55.222 56.100 -0.411 0.000 0.915 157 R CB 1.894 31.701 30.300 -0.822 0.000 1.210 157 R HN 0.690 nan 8.270 nan 0.000 0.442 158 Y N 1.587 121.837 120.300 -0.084 0.000 2.320 158 Y HA 0.456 4.861 4.550 -0.242 0.000 0.334 158 Y C 1.155 177.113 175.900 0.097 0.000 1.055 158 Y CA -0.201 57.907 58.100 0.014 0.000 1.143 158 Y CB 1.214 39.671 38.460 -0.005 0.000 1.193 158 Y HN 0.747 nan 8.280 nan 0.000 0.477 159 C N 0.131 119.571 119.300 0.234 0.000 3.251 159 C HA 0.636 4.944 4.460 -0.252 0.000 0.376 159 C C -1.351 173.725 174.990 0.144 0.000 1.791 159 C CA -1.617 57.527 59.018 0.210 0.000 1.163 159 C CB 1.323 29.228 27.740 0.276 0.000 2.128 159 C HN 0.775 nan 8.230 nan 0.000 0.429 160 K N 0.699 121.159 120.400 0.099 0.000 2.098 160 K HA 0.422 4.591 4.320 -0.252 0.000 0.258 160 K C -2.068 174.536 176.600 0.008 0.000 0.973 160 K CA -1.384 54.934 56.287 0.052 0.000 0.898 160 K CB 1.351 33.872 32.500 0.035 0.000 1.057 160 K HN 0.357 nan 8.250 nan 0.000 0.447 161 P HA -0.221 nan 4.420 nan 0.000 0.220 161 P C 0.225 177.447 177.300 -0.131 0.000 1.144 161 P CA 1.348 64.371 63.100 -0.128 0.000 0.800 161 P CB 0.124 31.754 31.700 -0.117 0.000 0.772 162 D N -1.018 119.339 120.400 -0.071 0.000 2.349 162 D HA -0.064 4.424 4.640 -0.252 0.000 0.215 162 D C 0.991 177.265 176.300 -0.044 0.000 1.016 162 D CA 0.612 54.576 54.000 -0.059 0.000 0.870 162 D CB -0.264 40.514 40.800 -0.037 0.000 0.917 162 D HN 0.282 nan 8.370 nan 0.000 0.524 163 E N 0.577 120.760 120.200 -0.028 0.000 2.498 163 E HA 0.015 4.213 4.350 -0.252 0.000 0.203 163 E C 2.184 178.786 176.600 0.004 0.000 1.013 163 E CA -0.070 56.318 56.400 -0.020 0.000 0.927 163 E CB 0.908 30.607 29.700 -0.002 0.000 1.012 163 E HN 0.178 nan 8.360 nan 0.000 0.482 164 V N -0.662 119.274 119.914 0.036 0.000 2.490 164 V HA -0.203 3.766 4.120 -0.252 0.000 0.250 164 V C 1.171 177.469 176.094 0.340 0.000 1.061 164 V CA 1.685 64.096 62.300 0.184 0.000 1.064 164 V CB -0.193 31.614 31.823 -0.026 0.000 0.670 164 V HN 0.040 nan 8.190 nan 0.000 0.461 165 D N 0.611 121.114 120.400 0.171 0.000 2.336 165 D HA -0.023 4.466 4.640 -0.252 0.000 0.229 165 D C 2.238 178.550 176.300 0.021 0.000 1.061 165 D CA 1.038 55.113 54.000 0.126 0.000 0.875 165 D CB 0.143 40.969 40.800 0.044 0.000 0.904 165 D HN 0.897 nan 8.370 nan 0.000 0.525 166 Q N -0.559 119.198 119.800 -0.072 0.000 2.245 166 Q HA -0.144 4.045 4.340 -0.252 0.000 0.201 166 Q C 0.730 176.639 176.000 -0.151 0.000 0.955 166 Q CA 1.012 56.691 55.803 -0.206 0.000 0.870 166 Q CB -0.260 28.246 28.738 -0.387 0.000 0.945 166 Q HN 0.262 nan 8.270 nan 0.000 0.461 167 Y N 0.144 120.597 120.300 0.256 0.000 2.468 167 Y HA 0.156 4.555 4.550 -0.251 0.000 0.268 167 Y C 1.455 177.456 175.900 0.169 0.000 1.177 167 Y CA -0.575 57.709 58.100 0.307 0.000 1.265 167 Y CB 0.186 38.972 38.460 0.543 0.000 1.103 167 Y HN 0.135 nan 8.280 nan 0.000 0.522 168 L N 0.368 121.645 121.223 0.090 0.000 2.056 168 L HA -0.162 4.026 4.340 -0.252 0.000 0.207 168 L C 1.792 178.625 176.870 -0.062 0.000 1.078 168 L CA 1.949 56.651 54.840 -0.230 0.000 0.749 168 L CB -0.429 41.420 42.059 -0.349 0.000 0.901 168 L HN 0.111 nan 8.230 nan 0.000 0.433 169 D N -1.146 119.261 120.400 0.011 0.000 2.178 169 D HA -0.149 4.340 4.640 -0.252 0.000 0.201 169 D C 1.907 178.249 176.300 0.070 0.000 0.980 169 D CA 1.745 55.761 54.000 0.027 0.000 0.842 169 D CB 0.081 40.904 40.800 0.038 0.000 0.948 169 D HN 0.425 nan 8.370 nan 0.000 0.472 170 T N 0.758 115.389 114.554 0.128 0.000 2.708 170 T HA -0.163 4.035 4.350 -0.252 0.000 0.266 170 T C 1.725 176.529 174.700 0.173 0.000 1.037 170 T CA 0.610 62.810 62.100 0.167 0.000 1.146 170 T CB -0.539 68.378 68.868 0.082 0.000 0.865 170 T HN 0.119 nan 8.240 nan 0.000 0.435 171 F N 2.323 122.167 119.950 -0.177 0.000 2.154 171 F HA -0.114 4.228 4.527 -0.308 0.000 0.301 171 F C 2.088 177.724 175.800 -0.273 0.000 1.087 171 F CA 1.307 58.952 58.000 -0.592 0.000 1.274 171 F CB -0.242 38.325 39.000 -0.722 0.000 1.009 171 F HN 0.000 nan 8.300 nan 0.000 0.485 172 K N -0.272 120.015 120.400 -0.188 0.000 2.211 172 K HA -0.138 4.030 4.320 -0.252 0.000 0.203 172 K C 1.929 178.439 176.600 -0.149 0.000 1.050 172 K CA 1.209 57.363 56.287 -0.221 0.000 0.945 172 K CB -0.433 32.004 32.500 -0.105 0.000 0.732 172 K HN 0.305 nan 8.250 nan 0.000 0.451 173 L N 0.246 121.459 121.223 -0.016 0.000 2.005 173 L HA -0.154 4.035 4.340 -0.252 0.000 0.207 173 L C 1.914 178.820 176.870 0.061 0.000 1.072 173 L CA 1.726 56.591 54.840 0.041 0.000 0.744 173 L CB -0.710 41.416 42.059 0.111 0.000 0.895 173 L HN 0.058 nan 8.230 nan 0.000 0.433 174 Y N -0.063 120.204 120.300 -0.056 0.000 2.114 174 Y HA -0.285 4.116 4.550 -0.248 0.000 0.282 174 Y C 2.521 178.230 175.900 -0.318 0.000 1.165 174 Y CA 1.970 60.058 58.100 -0.019 0.000 1.148 174 Y CB -0.895 37.575 38.460 0.017 0.000 0.972 174 Y HN 0.150 nan 8.280 nan 0.000 0.504 175 L N -1.080 119.870 121.223 -0.454 0.000 2.043 175 L HA -0.291 3.897 4.340 -0.252 0.000 0.212 175 L C 2.282 179.033 176.870 -0.199 0.000 1.075 175 L CA 1.964 56.504 54.840 -0.500 0.000 0.752 175 L CB -0.961 40.737 42.059 -0.602 0.000 0.891 175 L HN 0.226 nan 8.230 nan 0.000 0.432 176 T N -1.020 113.445 114.554 -0.148 0.000 2.867 176 T HA -0.113 4.085 4.350 -0.252 0.000 0.268 176 T C 1.935 176.626 174.700 -0.015 0.000 1.057 176 T CA 0.873 62.916 62.100 -0.095 0.000 1.136 176 T CB 0.028 68.847 68.868 -0.081 0.000 0.874 176 T HN 0.157 nan 8.240 nan 0.000 0.466 177 K N 0.086 120.518 120.400 0.052 0.000 2.186 177 K HA 0.084 4.253 4.320 -0.252 0.000 0.202 177 K C 1.920 178.647 176.600 0.211 0.000 1.052 177 K CA 0.582 56.926 56.287 0.096 0.000 0.965 177 K CB -0.340 32.209 32.500 0.082 0.000 0.746 177 K HN 0.363 nan 8.250 nan 0.000 0.457 178 Y N 2.526 122.934 120.300 0.180 0.000 2.163 178 Y HA -0.178 4.244 4.550 -0.213 0.000 0.288 178 Y C 2.430 178.485 175.900 0.258 0.000 1.136 178 Y CA 1.563 59.825 58.100 0.271 0.000 1.147 178 Y CB -0.094 38.480 38.460 0.190 0.000 0.987 178 Y HN -0.044 nan 8.280 nan 0.000 0.509 179 K N 0.345 120.877 120.400 0.221 0.000 2.057 179 K HA -0.267 3.901 4.320 -0.252 0.000 0.207 179 K C 2.157 178.762 176.600 0.008 0.000 1.049 179 K CA 1.859 58.207 56.287 0.103 0.000 0.931 179 K CB -0.290 32.080 32.500 -0.218 0.000 0.714 179 K HN 0.448 nan 8.250 nan 0.000 0.440 180 E N 0.707 120.903 120.200 -0.006 0.000 2.049 180 E HA -0.259 3.940 4.350 -0.252 0.000 0.198 180 E C 2.126 178.698 176.600 -0.046 0.000 1.007 180 E CA 2.244 58.629 56.400 -0.026 0.000 0.809 180 E CB -0.167 29.523 29.700 -0.015 0.000 0.749 180 E HN 0.534 nan 8.360 nan 0.000 0.450 181 M N -0.330 119.246 119.600 -0.039 0.000 2.229 181 M HA -0.104 4.224 4.480 -0.252 0.000 0.264 181 M C 1.808 178.011 176.300 -0.162 0.000 1.063 181 M CA 1.280 56.541 55.300 -0.065 0.000 1.114 181 M CB -0.186 32.419 32.600 0.009 0.000 1.387 181 M HN 0.043 nan 8.290 nan 0.000 0.420 182 I N 1.610 122.034 120.570 -0.244 0.000 2.193 182 I HA -0.202 3.817 4.170 -0.252 0.000 0.240 182 I C 1.734 177.653 176.117 -0.330 0.000 1.084 182 I CA 1.618 62.715 61.300 -0.339 0.000 1.365 182 I CB -1.306 36.470 38.000 -0.374 0.000 1.064 182 I HN 0.311 nan 8.210 nan 0.000 0.410 183 D N 1.063 121.346 120.400 -0.194 0.000 2.178 183 D HA -0.148 4.340 4.640 -0.252 0.000 0.201 183 D C 1.873 178.078 176.300 -0.159 0.000 0.980 183 D CA 0.867 54.764 54.000 -0.173 0.000 0.842 183 D CB -0.344 40.425 40.800 -0.051 0.000 0.948 183 D HN 0.258 nan 8.370 nan 0.000 0.472 184 N N 0.631 119.256 118.700 -0.126 0.000 2.120 184 N HA -0.085 4.504 4.740 -0.252 0.000 0.188 184 N C 1.392 176.829 175.510 -0.121 0.000 1.024 184 N CA 0.761 53.751 53.050 -0.099 0.000 0.852 184 N CB -0.249 38.197 38.487 -0.068 0.000 1.003 184 N HN 0.299 nan 8.380 nan 0.000 0.424 185 N N 0.776 119.377 118.700 -0.164 0.000 2.368 185 N HA 0.020 4.608 4.740 -0.252 0.000 0.176 185 N C -0.335 175.059 175.510 -0.194 0.000 1.021 185 N CA 0.212 53.169 53.050 -0.155 0.000 0.888 185 N CB 0.309 38.711 38.487 -0.142 0.000 0.995 185 N HN 0.159 nan 8.380 nan 0.000 0.437 186 K N 1.142 121.335 120.400 -0.344 0.000 3.451 186 K HA -0.117 4.052 4.320 -0.252 0.000 0.273 186 K C -2.521 173.973 176.600 -0.176 0.000 0.944 186 K CA -0.012 56.026 56.287 -0.415 0.000 0.734 186 K CB -1.046 31.328 32.500 -0.210 0.000 1.437 186 K HN 0.365 nan 8.250 nan 0.000 0.454 187 P HA -0.058 nan 4.420 nan 0.000 0.266 187 P C 0.619 177.910 177.300 -0.014 0.000 1.195 187 P CA 0.199 63.245 63.100 -0.089 0.000 0.768 187 P CB 1.110 32.740 31.700 -0.116 0.000 0.838 188 V N -0.640 119.270 119.914 -0.006 0.000 3.485 188 V HA 0.347 4.315 4.120 -0.252 0.000 0.280 188 V C 0.990 177.088 176.094 0.007 0.000 1.495 188 V CA 0.460 62.770 62.300 0.016 0.000 1.018 188 V CB -0.354 31.480 31.823 0.018 0.000 0.818 188 V HN 0.568 nan 8.190 nan 0.000 0.436 189 G N 0.782 109.577 108.800 -0.009 0.000 2.630 189 G HA2 0.385 4.193 3.960 -0.252 0.000 0.236 189 G HA3 0.385 4.193 3.960 -0.252 0.000 0.236 189 G C 0.107 175.005 174.900 -0.003 0.000 1.248 189 G CA 0.107 45.197 45.100 -0.016 0.000 0.844 189 G HN 0.578 nan 8.290 nan 0.000 0.588 190 E N -0.387 119.803 120.200 -0.016 0.000 3.105 190 E HA 0.028 4.227 4.350 -0.252 0.000 0.198 190 E C -0.778 175.786 176.600 -0.059 0.000 0.976 190 E CA -0.330 56.062 56.400 -0.012 0.000 1.219 190 E CB 0.765 30.466 29.700 0.001 0.000 1.081 190 E HN 0.434 nan 8.360 nan 0.000 0.464 191 D N 1.683 122.031 120.400 -0.088 0.000 2.517 191 D HA -0.029 4.460 4.640 -0.252 0.000 0.220 191 D C 1.408 177.583 176.300 -0.209 0.000 1.158 191 D CA 0.112 54.033 54.000 -0.132 0.000 0.992 191 D CB 0.624 41.351 40.800 -0.123 0.000 1.058 191 D HN 0.154 nan 8.370 nan 0.000 0.516 192 T N -0.519 113.873 114.554 -0.269 0.000 2.897 192 T HA -0.247 3.952 4.350 -0.252 0.000 0.271 192 T C 1.797 176.281 174.700 -0.360 0.000 1.084 192 T CA 1.731 63.523 62.100 -0.513 0.000 1.123 192 T CB -0.613 67.673 68.868 -0.969 0.000 0.865 192 T HN 0.362 nan 8.240 nan 0.000 0.496 193 T N -0.207 114.216 114.554 -0.219 0.000 3.007 193 T HA -0.015 4.183 4.350 -0.252 0.000 0.270 193 T C 1.880 176.504 174.700 -0.126 0.000 1.107 193 T CA 0.805 62.834 62.100 -0.117 0.000 1.118 193 T CB -0.983 67.838 68.868 -0.079 0.000 0.889 193 T HN 0.274 nan 8.240 nan 0.000 0.506 194 V N 0.518 120.277 119.914 -0.258 0.000 2.370 194 V HA -0.185 3.783 4.120 -0.252 0.000 0.252 194 V C 1.946 177.849 176.094 -0.319 0.000 1.068 194 V CA 1.721 63.792 62.300 -0.381 0.000 1.061 194 V CB -0.875 30.568 31.823 -0.632 0.000 0.656 194 V HN 0.632 nan 8.190 nan 0.000 0.455 195 Y N -0.887 119.475 120.300 0.104 0.000 2.468 195 Y HA 0.181 4.597 4.550 -0.224 0.000 0.268 195 Y C 2.362 178.420 175.900 0.264 0.000 1.177 195 Y CA 0.329 58.604 58.100 0.291 0.000 1.265 195 Y CB -0.359 38.440 38.460 0.564 0.000 1.103 195 Y HN 0.224 nan 8.280 nan 0.000 0.522 196 S N 0.292 116.131 115.700 0.231 0.000 2.368 196 S HA -0.189 4.129 4.470 -0.252 0.000 0.225 196 S C 1.623 176.309 174.600 0.144 0.000 1.030 196 S CA 2.029 60.329 58.200 0.166 0.000 0.999 196 S CB -0.122 63.129 63.200 0.086 0.000 0.844 196 S HN 0.384 nan 8.310 nan 0.000 0.459 197 D N 0.317 120.811 120.400 0.156 0.000 2.123 197 D HA -0.001 4.487 4.640 -0.252 0.000 0.200 197 D C 1.561 177.906 176.300 0.074 0.000 0.976 197 D CA 0.894 54.990 54.000 0.160 0.000 0.831 197 D CB -0.619 40.321 40.800 0.232 0.000 0.974 197 D HN 0.493 nan 8.370 nan 0.000 0.469 198 F N 2.453 122.302 119.950 -0.167 0.000 2.026 198 F HA -0.216 4.126 4.527 -0.308 0.000 0.296 198 F C 1.692 177.381 175.800 -0.184 0.000 1.133 198 F CA 1.611 59.333 58.000 -0.464 0.000 1.188 198 F CB -0.516 38.388 39.000 -0.160 0.000 0.968 198 F HN -0.212 nan 8.300 nan 0.000 0.476 199 D N -0.297 119.951 120.400 -0.255 0.000 2.149 199 D HA -0.144 4.344 4.640 -0.252 0.000 0.198 199 D C 2.330 178.436 176.300 -0.323 0.000 0.990 199 D CA 1.870 55.654 54.000 -0.361 0.000 0.839 199 D CB -0.710 40.098 40.800 0.013 0.000 0.948 199 D HN 0.333 nan 8.370 nan 0.000 0.460 200 T N -0.183 114.295 114.554 -0.128 0.000 2.652 200 T HA -0.237 3.961 4.350 -0.252 0.000 0.267 200 T C 1.737 176.357 174.700 -0.133 0.000 1.039 200 T CA 1.284 63.333 62.100 -0.085 0.000 1.153 200 T CB -0.652 68.228 68.868 0.019 0.000 0.863 200 T HN 0.227 nan 8.240 nan 0.000 0.428 201 Y N 1.407 121.589 120.300 -0.198 0.000 2.114 201 Y HA -0.196 4.196 4.550 -0.264 0.000 0.282 201 Y C 2.304 178.019 175.900 -0.309 0.000 1.165 201 Y CA 1.425 59.438 58.100 -0.145 0.000 1.148 201 Y CB -0.316 38.162 38.460 0.031 0.000 0.972 201 Y HN 0.069 nan 8.280 nan 0.000 0.504 202 M N -0.754 118.489 119.600 -0.595 0.000 2.229 202 M HA -0.162 4.167 4.480 -0.252 0.000 0.264 202 M C 1.980 177.668 176.300 -1.021 0.000 1.063 202 M CA 1.774 56.490 55.300 -0.973 0.000 1.114 202 M CB -1.411 30.196 32.600 -1.656 0.000 1.387 202 M HN 0.246 nan 8.290 nan 0.000 0.420 203 T N 0.332 114.382 114.554 -0.840 0.000 2.746 203 T HA -0.143 4.055 4.350 -0.252 0.000 0.267 203 T C 1.662 176.192 174.700 -0.284 0.000 1.039 203 T CA 1.341 63.184 62.100 -0.429 0.000 1.142 203 T CB -0.171 68.569 68.868 -0.214 0.000 0.866 203 T HN 0.454 nan 8.240 nan 0.000 0.444 204 E N -0.014 119.997 120.200 -0.316 0.000 2.427 204 E HA 0.054 4.253 4.350 -0.252 0.000 0.196 204 E C -0.228 176.165 176.600 -0.345 0.000 1.028 204 E CA 0.401 56.637 56.400 -0.273 0.000 0.864 204 E CB 0.228 29.787 29.700 -0.236 0.000 0.813 204 E HN 0.201 nan 8.360 nan 0.000 0.514 205 L N 1.778 122.734 121.223 -0.445 0.000 2.495 205 L HA 0.398 4.586 4.340 -0.252 0.000 0.248 205 L C -0.863 175.876 176.870 -0.218 0.000 1.229 205 L CA -0.173 54.415 54.840 -0.420 0.000 0.942 205 L CB 0.555 42.193 42.059 -0.702 0.000 1.242 205 L HN -0.077 nan 8.230 nan 0.000 0.484 206 D N 2.867 123.203 120.400 -0.107 0.000 2.334 206 D HA 0.206 4.694 4.640 -0.252 0.000 0.182 206 D C -2.417 173.910 176.300 0.046 0.000 1.157 206 D CA -0.310 53.687 54.000 -0.005 0.000 0.807 206 D CB 2.485 43.284 40.800 -0.002 0.000 2.649 206 D HN 0.067 nan 8.370 nan 0.000 0.494 207 P HA 0.149 nan 4.420 nan 0.000 0.244 207 P C 0.957 178.353 177.300 0.161 0.000 1.632 207 P CA -0.202 62.962 63.100 0.107 0.000 0.944 207 P CB 0.451 32.204 31.700 0.089 0.000 1.569 208 V N -0.422 119.605 119.914 0.188 0.000 2.871 208 V HA 0.010 3.979 4.120 -0.252 0.000 0.256 208 V C 1.089 177.379 176.094 0.326 0.000 1.082 208 V CA 0.737 63.201 62.300 0.273 0.000 1.105 208 V CB -0.458 31.545 31.823 0.300 0.000 0.713 208 V HN 0.049 nan 8.190 nan 0.000 0.473 209 R N -0.373 120.273 120.500 0.244 0.000 2.441 209 R HA 0.531 4.720 4.340 -0.252 0.000 0.284 209 R C 0.996 177.409 176.300 0.187 0.000 1.070 209 R CA 1.186 57.415 56.100 0.215 0.000 1.047 209 R CB 0.909 31.302 30.300 0.156 0.000 1.016 209 R HN 0.416 nan 8.270 nan 0.000 0.477 210 G N 2.553 111.456 108.800 0.172 0.000 2.956 210 G HA2 -0.407 3.402 3.960 -0.252 0.000 0.210 210 G HA3 -0.407 3.402 3.960 -0.252 0.000 0.210 210 G C 0.822 175.825 174.900 0.173 0.000 1.316 210 G CA 0.379 45.566 45.100 0.145 0.000 0.819 210 G HN 0.638 nan 8.290 nan 0.000 0.544 211 Y N 1.567 121.939 120.300 0.120 0.000 2.200 211 Y HA 0.143 4.547 4.550 -0.244 0.000 0.290 211 Y C 2.959 178.947 175.900 0.146 0.000 1.137 211 Y CA 2.719 60.897 58.100 0.130 0.000 1.163 211 Y CB -0.081 38.483 38.460 0.173 0.000 0.988 211 Y HN 0.276 nan 8.280 nan 0.000 0.518 212 M N -0.113 119.659 119.600 0.287 0.000 2.447 212 M HA -0.059 4.269 4.480 -0.252 0.000 0.264 212 M C 1.892 178.318 176.300 0.210 0.000 1.095 212 M CA 1.088 56.567 55.300 0.299 0.000 1.125 212 M CB -0.678 32.153 32.600 0.385 0.000 1.389 212 M HN 0.219 nan 8.290 nan 0.000 0.459 213 K N 0.672 121.156 120.400 0.138 0.000 1.985 213 K HA -0.124 4.045 4.320 -0.252 0.000 0.210 213 K C 1.913 178.508 176.600 -0.008 0.000 1.047 213 K CA 1.235 57.571 56.287 0.080 0.000 0.932 213 K CB -0.163 32.381 32.500 0.073 0.000 0.716 213 K HN 0.352 nan 8.250 nan 0.000 0.439 214 N N 0.295 118.958 118.700 -0.063 0.000 2.094 214 N HA -0.176 4.412 4.740 -0.252 0.000 0.191 214 N C 1.388 176.757 175.510 -0.236 0.000 1.023 214 N CA 1.180 54.151 53.050 -0.132 0.000 0.857 214 N CB 0.202 38.603 38.487 -0.143 0.000 1.013 214 N HN 0.130 nan 8.380 nan 0.000 0.426 215 K N -0.644 119.531 120.400 -0.376 0.000 2.211 215 K HA 0.010 4.178 4.320 -0.252 0.000 0.201 215 K C 0.822 176.939 176.600 -0.805 0.000 1.052 215 K CA 0.815 56.684 56.287 -0.695 0.000 0.973 215 K CB 0.093 31.940 32.500 -1.088 0.000 0.766 215 K HN 0.237 nan 8.250 nan 0.000 0.466 216 F N -0.327 119.574 119.950 -0.082 0.000 2.880 216 F HA 0.303 4.679 4.527 -0.252 0.000 0.346 216 F C 0.722 176.455 175.800 -0.111 0.000 1.054 216 F CA 0.046 57.995 58.000 -0.084 0.000 1.151 216 F CB 1.042 40.040 39.000 -0.002 0.000 1.066 216 F HN 0.082 nan 8.300 nan 0.000 0.566 217 G N 0.923 109.763 108.800 0.067 0.000 2.663 217 G HA2 -0.150 3.659 3.960 -0.252 0.000 0.686 217 G HA3 -0.150 3.659 3.960 -0.252 0.000 0.686 217 G C 0.395 175.334 174.900 0.065 0.000 1.246 217 G CA -0.440 44.678 45.100 0.029 0.000 0.795 217 G HN 0.009 nan 8.290 nan 0.000 0.627 218 E N 0.423 120.651 120.200 0.048 0.000 2.048 218 E HA -0.234 3.964 4.350 -0.252 0.000 0.202 218 E C 2.750 179.397 176.600 0.079 0.000 1.021 218 E CA 2.322 58.761 56.400 0.065 0.000 0.825 218 E CB -0.549 29.177 29.700 0.043 0.000 0.756 218 E HN 0.938 nan 8.360 nan 0.000 0.454 219 G N 0.952 109.777 108.800 0.042 0.000 2.469 219 G HA2 -0.303 3.506 3.960 -0.252 0.000 0.219 219 G HA3 -0.303 3.506 3.960 -0.252 0.000 0.219 219 G C 1.692 176.636 174.900 0.074 0.000 1.150 219 G CA 0.952 46.076 45.100 0.039 0.000 0.763 219 G HN 0.184 nan 8.290 nan 0.000 0.561 220 R N 0.269 120.788 120.500 0.032 0.000 2.127 220 R HA 0.028 4.217 4.340 -0.252 0.000 0.217 220 R C 3.108 179.634 176.300 0.378 0.000 1.074 220 R CA 1.157 57.281 56.100 0.040 0.000 0.991 220 R CB -0.170 29.900 30.300 -0.383 0.000 0.895 220 R HN 0.524 nan 8.270 nan 0.000 0.450 221 S N 0.763 116.649 115.700 0.310 0.000 2.383 221 S HA -0.166 4.153 4.470 -0.252 0.000 0.227 221 S C 1.938 176.753 174.600 0.358 0.000 1.026 221 S CA 1.052 59.474 58.200 0.370 0.000 0.981 221 S CB -0.068 63.302 63.200 0.283 0.000 0.818 221 S HN 0.296 nan 8.310 nan 0.000 0.472 222 E N 1.690 122.048 120.200 0.264 0.000 2.072 222 E HA -0.080 4.118 4.350 -0.252 0.000 0.191 222 E C 2.234 178.980 176.600 0.243 0.000 0.985 222 E CA 1.058 57.585 56.400 0.212 0.000 0.801 222 E CB -0.460 29.332 29.700 0.152 0.000 0.750 222 E HN 0.645 nan 8.360 nan 0.000 0.452 223 A N 0.769 123.784 122.820 0.325 0.000 1.933 223 A HA -0.180 3.989 4.320 -0.252 0.000 0.218 223 A C 1.995 179.836 177.584 0.428 0.000 1.175 223 A CA 1.314 53.602 52.037 0.419 0.000 0.628 223 A CB -0.885 18.446 19.000 0.552 0.000 0.814 223 A HN 0.474 nan 8.150 nan 0.000 0.444 224 F N 0.650 120.792 119.950 0.320 0.000 2.134 224 F HA -0.124 4.253 4.527 -0.251 0.000 0.299 224 F C 2.152 177.902 175.800 -0.082 0.000 1.097 224 F CA 1.895 59.923 58.000 0.046 0.000 1.264 224 F CB -0.275 38.803 39.000 0.130 0.000 1.001 224 F HN 0.024 nan 8.300 nan 0.000 0.479 225 V N 0.820 120.729 119.914 -0.009 0.000 2.323 225 V HA -0.247 3.721 4.120 -0.252 0.000 0.244 225 V C 1.989 178.011 176.094 -0.120 0.000 1.041 225 V CA 2.156 64.389 62.300 -0.112 0.000 1.025 225 V CB -0.667 31.228 31.823 0.120 0.000 0.656 225 V HN 0.387 nan 8.190 nan 0.000 0.451 226 N N -0.365 118.322 118.700 -0.022 0.000 2.409 226 N HA -0.036 4.553 4.740 -0.252 0.000 0.174 226 N C 1.050 176.526 175.510 -0.056 0.000 1.037 226 N CA 0.905 53.952 53.050 -0.005 0.000 0.898 226 N CB 0.142 38.663 38.487 0.058 0.000 1.010 226 N HN 0.447 nan 8.380 nan 0.000 0.445 227 D N -0.860 119.504 120.400 -0.059 0.000 2.423 227 D HA 0.087 4.576 4.640 -0.252 0.000 0.208 227 D C 0.973 177.048 176.300 -0.374 0.000 1.068 227 D CA 0.018 53.994 54.000 -0.041 0.000 0.860 227 D CB 0.365 41.329 40.800 0.274 0.000 0.992 227 D HN 0.099 nan 8.370 nan 0.000 0.504 228 F N 0.516 119.911 119.950 -0.926 0.000 2.534 228 F HA 0.233 4.611 4.527 -0.250 0.000 0.274 228 F C 1.859 177.039 175.800 -1.032 0.000 0.917 228 F CA 0.243 57.464 58.000 -1.299 0.000 1.145 228 F CB -0.289 37.569 39.000 -1.903 0.000 1.145 228 F HN -0.272 nan 8.300 nan 0.000 0.746 229 L N -0.702 119.840 121.223 -1.134 0.000 2.027 229 L HA -0.106 4.083 4.340 -0.252 0.000 0.206 229 L C 0.121 176.078 176.870 -1.521 0.000 1.074 229 L CA 1.272 55.223 54.840 -1.482 0.000 0.745 229 L CB -0.365 40.685 42.059 -1.681 0.000 0.898 229 L HN 0.090 nan 8.230 nan 0.000 0.433 230 F N -1.392 118.255 119.950 -0.504 0.000 2.564 230 F HA 0.168 4.531 4.527 -0.274 0.000 0.329 230 F C 1.191 176.785 175.800 -0.343 0.000 1.458 230 F CA -0.665 57.088 58.000 -0.411 0.000 1.117 230 F CB 0.004 38.805 39.000 -0.332 0.000 1.383 230 F HN -0.136 nan 8.300 nan 0.000 0.571 231 S N -1.699 113.777 115.700 -0.373 0.000 2.593 231 S HA -0.031 4.287 4.470 -0.252 0.000 0.217 231 S C 1.110 175.700 174.600 -0.017 0.000 0.966 231 S CA 0.426 58.487 58.200 -0.231 0.000 0.914 231 S CB -0.418 62.584 63.200 -0.330 0.000 0.776 231 S HN 0.369 nan 8.310 nan 0.000 0.523 232 Y N 2.272 122.506 120.300 -0.110 0.000 2.511 232 Y HA 0.396 4.801 4.550 -0.242 0.000 0.279 232 Y C 1.220 177.128 175.900 0.014 0.000 1.157 232 Y CA -1.356 56.720 58.100 -0.040 0.000 1.300 232 Y CB -0.648 37.809 38.460 -0.004 0.000 1.052 232 Y HN 0.265 nan 8.280 nan 0.000 0.529 233 K N 0.000 120.489 120.400 0.148 0.000 2.780 233 K HA 0.000 4.168 4.320 -0.252 0.000 0.191 233 K CA 0.000 56.340 56.287 0.089 0.000 0.838 233 K CB 0.000 32.529 32.500 0.049 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543