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 1o4z_1_B DATA FIRST_RESID 58 DATA SEQUENCE VDWKDIPVPA DAGPNMKWEF QEISDNFEYE APADNKGSEF LEKWDDFYHN DATA SEQUENCE AWAGPGLTEW KRDRSYVADG ELKMWATRKP GSDKINMGCI TSKTRVVYPV DATA SEQUENCE YIEARAKVMN STLASDVWLL SADDTQEIDI LEAYGADYSE SAGKDHSYFS DATA SEQUENCE KKVHISHHVF IRDPFQDYQP KDAGSWFEDG TVWNKEFHRF GVYWRDPWHL DATA SEQUENCE EYYIDGVLVR TVSGKDIIDP KHFTNTTDPG NTEIDTRTGL NKEMDIIINT DATA SEQUENCE EDQTWRSSPA SGLQSNTYTP TDNELSNIEN NTFGVDWIRI YKPVEKL 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 58 V HA 0.000 nan 4.120 nan 0.000 0.244 58 V C 0.000 176.137 176.094 0.072 0.000 1.182 58 V CA 0.000 62.332 62.300 0.053 0.000 1.235 58 V CB 0.000 31.857 31.823 0.057 0.000 1.184 59 D N 3.581 124.010 120.400 0.048 0.000 2.389 59 D HA 0.197 4.812 4.640 -0.041 0.000 0.247 59 D C 1.231 177.562 176.300 0.050 0.000 1.128 59 D CA -0.089 53.956 54.000 0.076 0.000 0.884 59 D CB 0.812 41.632 40.800 0.032 0.000 1.194 59 D HN 0.650 nan 8.370 nan 0.000 0.441 60 W N 4.661 125.786 121.300 -0.291 0.000 2.325 60 W HA -0.169 4.465 4.660 -0.044 0.000 0.299 60 W C 0.606 176.854 176.519 -0.452 0.000 1.215 60 W CA 0.849 57.831 57.345 -0.606 0.000 1.244 60 W CB -0.805 27.948 29.460 -1.177 0.000 1.140 60 W HN 0.390 nan 8.180 nan 0.000 0.523 61 K N 0.203 120.143 120.400 -0.766 0.000 2.418 61 K HA -0.064 4.231 4.320 -0.041 0.000 0.195 61 K C 1.066 177.471 176.600 -0.326 0.000 1.035 61 K CA 1.106 56.962 56.287 -0.718 0.000 1.003 61 K CB -0.085 31.828 32.500 -0.978 0.000 0.793 61 K HN 0.004 nan 8.250 nan 0.000 0.494 62 D N 0.744 121.013 120.400 -0.218 0.000 2.354 62 D HA 0.054 4.669 4.640 -0.041 0.000 0.209 62 D C 0.518 176.752 176.300 -0.110 0.000 1.015 62 D CA 0.299 54.219 54.000 -0.133 0.000 0.867 62 D CB 0.228 40.977 40.800 -0.084 0.000 0.933 62 D HN 0.127 nan 8.370 nan 0.000 0.520 63 I N 2.802 123.304 120.570 -0.114 0.000 2.517 63 I HA 0.058 4.203 4.170 -0.041 0.000 0.285 63 I C -1.952 174.068 176.117 -0.161 0.000 1.106 63 I CA -1.545 59.706 61.300 -0.082 0.000 1.402 63 I CB 0.274 38.270 38.000 -0.007 0.000 1.399 63 I HN -0.328 nan 8.210 nan 0.000 0.535 64 P HA -0.044 nan 4.420 nan 0.000 0.265 64 P C -0.480 176.586 177.300 -0.391 0.000 1.187 64 P CA -0.194 62.766 63.100 -0.234 0.000 0.766 64 P CB 0.476 32.083 31.700 -0.156 0.000 0.820 65 V N 4.683 124.214 119.914 -0.638 0.000 2.488 65 V HA 0.250 4.346 4.120 -0.041 0.000 0.277 65 V C -1.493 174.053 176.094 -0.912 0.000 1.046 65 V CA -1.404 60.274 62.300 -1.038 0.000 0.986 65 V CB 0.901 31.661 31.823 -1.772 0.000 0.989 65 V HN 0.523 nan 8.190 nan 0.000 0.475 66 P HA 0.136 nan 4.420 nan 0.000 0.227 66 P C 0.582 177.410 177.300 -0.785 0.000 1.161 66 P CA 0.768 63.438 63.100 -0.717 0.000 0.788 66 P CB 0.171 31.469 31.700 -0.671 0.000 0.822 67 A N 0.924 123.037 122.820 -1.177 0.000 2.407 67 A HA 0.170 4.465 4.320 -0.041 0.000 0.248 67 A C -0.005 177.522 177.584 -0.094 0.000 1.082 67 A CA -0.103 51.570 52.037 -0.607 0.000 0.785 67 A CB -0.315 18.192 19.000 -0.822 0.000 1.020 67 A HN -0.030 nan 8.150 nan 0.000 0.489 68 D N 1.789 122.270 120.400 0.135 0.000 2.347 68 D HA 0.475 5.090 4.640 -0.041 0.000 0.235 68 D C 1.090 177.453 176.300 0.104 0.000 1.149 68 D CA 0.503 54.602 54.000 0.165 0.000 0.850 68 D CB 1.196 42.069 40.800 0.121 0.000 1.061 68 D HN 0.485 nan 8.370 nan 0.000 0.487 69 A N 3.274 126.005 122.820 -0.147 0.000 1.978 69 A HA 0.313 4.608 4.320 -0.041 0.000 0.220 69 A C 1.348 178.731 177.584 -0.335 0.000 1.170 69 A CA 1.497 53.073 52.037 -0.768 0.000 0.636 69 A CB -0.793 17.421 19.000 -1.310 0.000 0.810 69 A HN 1.011 nan 8.150 nan 0.000 0.448 70 G N -2.275 106.423 108.800 -0.170 0.000 2.384 70 G HA2 0.192 4.127 3.960 -0.041 0.000 0.668 70 G HA3 0.192 4.127 3.960 -0.041 0.000 0.668 70 G C -3.251 171.592 174.900 -0.095 0.000 1.280 70 G CA -0.469 44.577 45.100 -0.090 0.000 0.992 70 G HN 0.324 nan 8.290 nan 0.000 0.512 71 P HA 0.335 nan 4.420 nan 0.000 0.276 71 P C 0.254 177.510 177.300 -0.073 0.000 1.243 71 P CA 0.237 63.302 63.100 -0.058 0.000 0.768 71 P CB 0.003 31.680 31.700 -0.038 0.000 0.856 72 N N 0.119 118.775 118.700 -0.073 0.000 2.741 72 N HA -0.135 4.580 4.740 -0.041 0.000 0.250 72 N C -0.163 175.284 175.510 -0.105 0.000 1.115 72 N CA 0.626 53.630 53.050 -0.076 0.000 0.724 72 N CB -0.913 37.538 38.487 -0.059 0.000 1.090 72 N HN 0.435 nan 8.380 nan 0.000 0.558 73 M N 0.059 119.571 119.600 -0.148 0.000 2.690 73 M HA 0.521 4.977 4.480 -0.041 0.000 0.302 73 M C 0.039 176.178 176.300 -0.267 0.000 1.234 73 M CA -0.464 54.705 55.300 -0.218 0.000 0.853 73 M CB 2.200 34.626 32.600 -0.290 0.000 1.748 73 M HN 0.137 nan 8.290 nan 0.000 0.469 74 K N -0.557 119.654 120.400 -0.314 0.000 2.533 74 K HA 0.606 4.902 4.320 -0.041 0.000 0.272 74 K C -2.157 174.245 176.600 -0.330 0.000 0.985 74 K CA -0.769 55.345 56.287 -0.289 0.000 0.876 74 K CB 1.259 33.691 32.500 -0.112 0.000 1.452 74 K HN 0.560 nan 8.250 nan 0.000 0.439 75 W N 1.378 122.648 121.300 -0.050 0.000 2.338 75 W HA 0.300 4.933 4.660 -0.045 0.000 0.307 75 W C -0.247 176.358 176.519 0.144 0.000 1.167 75 W CA 0.040 57.393 57.345 0.014 0.000 1.208 75 W CB 1.477 30.865 29.460 -0.119 0.000 1.228 75 W HN 0.683 nan 8.180 nan 0.000 0.499 76 E N 4.258 124.696 120.200 0.396 0.000 2.113 76 E HA 0.232 4.558 4.350 -0.041 0.000 0.273 76 E C -0.947 175.769 176.600 0.193 0.000 0.924 76 E CA -0.949 55.599 56.400 0.247 0.000 0.764 76 E CB 0.427 30.185 29.700 0.097 0.000 1.104 76 E HN 0.280 nan 8.360 nan 0.000 0.406 77 F N 4.080 123.969 119.950 -0.102 0.000 2.623 77 F HA 0.047 4.553 4.527 -0.035 0.000 0.383 77 F C -0.119 175.469 175.800 -0.353 0.000 1.077 77 F CA 0.469 58.126 58.000 -0.571 0.000 1.268 77 F CB 0.555 39.254 39.000 -0.502 0.000 1.053 77 F HN 0.428 nan 8.300 nan 0.000 0.571 78 Q N 5.602 124.787 119.800 -1.025 0.000 2.256 78 Q HA 0.133 4.449 4.340 -0.041 0.000 0.257 78 Q C 0.799 176.261 176.000 -0.896 0.000 0.936 78 Q CA -0.548 54.845 55.803 -0.683 0.000 0.903 78 Q CB 1.532 29.998 28.738 -0.454 0.000 1.263 78 Q HN 0.673 nan 8.270 nan 0.000 0.440 79 E N 1.628 121.572 120.200 -0.426 0.000 2.338 79 E HA -0.095 4.231 4.350 -0.041 0.000 0.197 79 E C 1.600 178.068 176.600 -0.222 0.000 1.007 79 E CA 0.514 56.777 56.400 -0.229 0.000 0.849 79 E CB -0.044 29.608 29.700 -0.081 0.000 0.774 79 E HN 0.661 nan 8.360 nan 0.000 0.506 80 I N -1.235 119.163 120.570 -0.287 0.000 3.083 80 I HA -0.032 4.113 4.170 -0.041 0.000 0.273 80 I C 0.768 176.742 176.117 -0.239 0.000 1.297 80 I CA -0.042 61.091 61.300 -0.278 0.000 1.452 80 I CB -0.209 37.612 38.000 -0.298 0.000 1.078 80 I HN -0.284 nan 8.210 nan 0.000 0.484 81 S N 1.545 117.084 115.700 -0.269 0.000 2.569 81 S HA 0.074 4.519 4.470 -0.041 0.000 0.274 81 S C 0.010 174.735 174.600 0.208 0.000 1.353 81 S CA 0.137 58.309 58.200 -0.047 0.000 1.023 81 S CB 0.443 63.465 63.200 -0.298 0.000 0.876 81 S HN 0.458 nan 8.310 nan 0.000 0.540 82 D N 0.092 120.671 120.400 0.299 0.000 2.966 82 D HA 0.228 4.843 4.640 -0.041 0.000 0.222 82 D C -0.471 175.533 176.300 -0.494 0.000 1.292 82 D CA -0.623 53.329 54.000 -0.081 0.000 0.907 82 D CB 0.854 41.475 40.800 -0.298 0.000 1.621 82 D HN 0.460 nan 8.370 nan 0.000 0.557 83 N N 2.993 121.238 118.700 -0.759 0.000 2.235 83 N HA 0.030 4.745 4.740 -0.041 0.000 0.209 83 N C 0.117 175.396 175.510 -0.384 0.000 1.122 83 N CA -0.276 52.258 53.050 -0.860 0.000 0.845 83 N CB -0.490 36.947 38.487 -1.750 0.000 1.004 83 N HN 0.366 nan 8.380 nan 0.000 0.499 84 F N 0.378 120.201 119.950 -0.213 0.000 3.067 84 F HA -0.174 4.326 4.527 -0.044 0.000 0.279 84 F C 0.239 175.738 175.800 -0.501 0.000 0.945 84 F CA 0.271 57.985 58.000 -0.476 0.000 0.948 84 F CB -2.113 36.672 39.000 -0.359 0.000 0.898 84 F HN 0.167 nan 8.300 nan 0.000 0.746 85 E N 0.280 120.359 120.200 -0.202 0.000 2.336 85 E HA 0.129 4.455 4.350 -0.041 0.000 0.214 85 E C 0.130 176.759 176.600 0.048 0.000 1.144 85 E CA 0.174 56.524 56.400 -0.082 0.000 1.294 85 E CB -0.206 29.464 29.700 -0.050 0.000 1.263 85 E HN 0.650 nan 8.360 nan 0.000 0.439 86 Y N -2.074 118.288 120.300 0.103 0.000 2.773 86 Y HA 0.642 5.167 4.550 -0.042 0.000 0.323 86 Y C 0.115 176.084 175.900 0.114 0.000 1.183 86 Y CA -1.496 56.669 58.100 0.108 0.000 1.144 86 Y CB 0.725 39.266 38.460 0.135 0.000 1.340 86 Y HN -0.322 nan 8.280 nan 0.000 0.531 87 E N 0.673 121.087 120.200 0.356 0.000 2.179 87 E HA 0.635 4.960 4.350 -0.041 0.000 0.275 87 E C -1.275 175.532 176.600 0.345 0.000 0.945 87 E CA -0.814 55.733 56.400 0.244 0.000 0.792 87 E CB 1.887 31.680 29.700 0.155 0.000 1.125 87 E HN 0.793 nan 8.360 nan 0.000 0.397 88 A N 4.462 127.438 122.820 0.260 0.000 2.745 88 A HA 0.462 4.758 4.320 -0.041 0.000 0.301 88 A C -2.598 175.047 177.584 0.102 0.000 1.188 88 A CA -1.491 50.664 52.037 0.196 0.000 0.746 88 A CB 0.662 19.798 19.000 0.227 0.000 1.207 88 A HN 0.237 nan 8.150 nan 0.000 0.432 89 P HA 0.129 nan 4.420 nan 0.000 0.265 89 P C 1.258 178.579 177.300 0.036 0.000 1.187 89 P CA 0.780 63.908 63.100 0.047 0.000 0.766 89 P CB 0.924 32.641 31.700 0.029 0.000 0.820 90 A N 3.995 126.845 122.820 0.050 0.000 1.892 90 A HA -0.227 4.069 4.320 -0.041 0.000 0.218 90 A C 1.647 179.266 177.584 0.058 0.000 1.188 90 A CA 2.277 54.377 52.037 0.106 0.000 0.631 90 A CB -1.156 17.954 19.000 0.184 0.000 0.822 90 A HN 0.660 nan 8.150 nan 0.000 0.447 91 D N -1.715 118.712 120.400 0.046 0.000 2.350 91 D HA -0.023 4.592 4.640 -0.041 0.000 0.213 91 D C 0.325 176.644 176.300 0.031 0.000 1.031 91 D CA 0.325 54.349 54.000 0.039 0.000 0.861 91 D CB -0.452 40.370 40.800 0.037 0.000 0.926 91 D HN 0.505 nan 8.370 nan 0.000 0.520 92 N N 0.496 119.211 118.700 0.025 0.000 2.685 92 N HA 0.028 4.743 4.740 -0.041 0.000 0.252 92 N C 0.481 176.009 175.510 0.030 0.000 1.261 92 N CA -0.395 52.674 53.050 0.031 0.000 0.768 92 N CB 0.762 39.269 38.487 0.033 0.000 1.304 92 N HN -0.218 nan 8.380 nan 0.000 0.536 93 K N 1.327 121.737 120.400 0.016 0.000 2.097 93 K HA 0.053 4.348 4.320 -0.041 0.000 0.205 93 K C 1.148 177.806 176.600 0.096 0.000 1.050 93 K CA 1.274 57.543 56.287 -0.029 0.000 0.938 93 K CB -0.353 32.054 32.500 -0.155 0.000 0.718 93 K HN 0.785 nan 8.250 nan 0.000 0.442 94 G N 0.009 108.879 108.800 0.115 0.000 2.710 94 G HA2 -0.268 3.667 3.960 -0.041 0.000 0.668 94 G HA3 -0.268 3.667 3.960 -0.041 0.000 0.668 94 G C 0.596 175.572 174.900 0.128 0.000 1.320 94 G CA 0.238 45.404 45.100 0.110 0.000 0.860 94 G HN 0.185 nan 8.290 nan 0.000 0.538 95 S N -0.898 114.843 115.700 0.068 0.000 2.414 95 S HA 0.026 4.472 4.470 -0.041 0.000 0.227 95 S C 1.824 176.420 174.600 -0.007 0.000 1.022 95 S CA 1.742 59.967 58.200 0.042 0.000 0.958 95 S CB 0.021 63.233 63.200 0.019 0.000 0.797 95 S HN 0.855 nan 8.310 nan 0.000 0.493 96 E N 0.128 120.270 120.200 -0.096 0.000 2.047 96 E HA -0.092 4.233 4.350 -0.041 0.000 0.191 96 E C 1.730 178.145 176.600 -0.307 0.000 0.987 96 E CA 1.223 57.440 56.400 -0.306 0.000 0.799 96 E CB -0.321 29.029 29.700 -0.583 0.000 0.752 96 E HN 0.632 nan 8.360 nan 0.000 0.449 97 F N 0.901 120.680 119.950 -0.286 0.000 2.102 97 F HA -0.146 4.360 4.527 -0.036 0.000 0.298 97 F C 1.777 177.716 175.800 0.233 0.000 1.105 97 F CA 1.361 59.468 58.000 0.178 0.000 1.239 97 F CB -0.020 39.186 39.000 0.342 0.000 0.991 97 F HN 0.001 nan 8.300 nan 0.000 0.474 98 L N 0.362 121.769 121.223 0.307 0.000 2.376 98 L HA -0.113 4.203 4.340 -0.041 0.000 0.219 98 L C 2.207 179.095 176.870 0.030 0.000 1.133 98 L CA 1.117 56.081 54.840 0.206 0.000 0.816 98 L CB -0.755 41.439 42.059 0.224 0.000 0.933 98 L HN 0.323 nan 8.230 nan 0.000 0.449 99 E N 0.264 120.447 120.200 -0.028 0.000 2.208 99 E HA -0.191 4.135 4.350 -0.041 0.000 0.193 99 E C 1.726 178.219 176.600 -0.179 0.000 0.988 99 E CA 0.952 57.300 56.400 -0.086 0.000 0.828 99 E CB -0.000 29.649 29.700 -0.084 0.000 0.763 99 E HN 0.390 nan 8.360 nan 0.000 0.478 100 K N -0.953 119.282 120.400 -0.275 0.000 2.399 100 K HA 0.165 4.460 4.320 -0.041 0.000 0.196 100 K C -0.507 175.581 176.600 -0.853 0.000 1.117 100 K CA 0.144 56.071 56.287 -0.601 0.000 0.965 100 K CB 0.530 32.601 32.500 -0.715 0.000 0.983 100 K HN 0.048 nan 8.250 nan 0.000 0.531 101 W N 0.876 121.975 121.300 -0.335 0.000 2.915 101 W HA 0.262 4.903 4.660 -0.031 0.000 0.337 101 W C -0.952 175.447 176.519 -0.200 0.000 1.102 101 W CA -0.909 56.187 57.345 -0.414 0.000 1.224 101 W CB 1.240 30.106 29.460 -0.991 0.000 1.416 101 W HN -0.193 nan 8.180 nan 0.000 0.503 102 D N 1.638 122.184 120.400 0.244 0.000 2.193 102 D HA 0.111 4.726 4.640 -0.041 0.000 0.244 102 D C 0.139 176.702 176.300 0.438 0.000 1.064 102 D CA -0.332 53.856 54.000 0.314 0.000 0.845 102 D CB 1.118 42.045 40.800 0.212 0.000 1.148 102 D HN 0.396 nan 8.370 nan 0.000 0.464 103 D N 3.388 124.107 120.400 0.532 0.000 3.038 103 D HA 0.111 4.726 4.640 -0.041 0.000 0.243 103 D C -0.448 176.086 176.300 0.391 0.000 1.245 103 D CA -0.303 53.971 54.000 0.456 0.000 0.871 103 D CB -0.763 40.238 40.800 0.336 0.000 1.089 103 D HN 0.113 nan 8.370 nan 0.000 0.464 104 F N -0.209 119.827 119.950 0.143 0.000 2.869 104 F HA 0.374 4.872 4.527 -0.048 0.000 0.325 104 F C -0.716 175.110 175.800 0.045 0.000 1.184 104 F CA -1.670 56.384 58.000 0.090 0.000 0.951 104 F CB 0.827 39.913 39.000 0.143 0.000 1.421 104 F HN -0.115 nan 8.300 nan 0.000 0.501 105 Y N 1.593 121.566 120.300 -0.544 0.000 2.245 105 Y HA 0.070 4.607 4.550 -0.023 0.000 0.355 105 Y C 1.796 177.783 175.900 0.145 0.000 1.278 105 Y CA 0.685 58.573 58.100 -0.352 0.000 1.593 105 Y CB 0.266 38.451 38.460 -0.458 0.000 1.393 105 Y HN 0.580 nan 8.280 nan 0.000 0.662 106 H N 0.539 119.153 119.070 -0.759 0.000 2.551 106 H HA 0.149 4.693 4.556 -0.020 0.000 0.266 106 H C -0.691 174.511 175.328 -0.211 0.000 0.977 106 H CA 0.689 56.473 56.048 -0.440 0.000 1.163 106 H CB -0.708 28.754 29.762 -0.500 0.000 1.381 106 H HN 0.612 nan 8.280 nan 0.000 0.581 107 N N -1.254 117.605 118.700 0.266 0.000 3.229 107 N HA 0.446 5.161 4.740 -0.041 0.000 0.315 107 N C 0.592 176.498 175.510 0.660 0.000 1.520 107 N CA -0.238 53.037 53.050 0.375 0.000 0.769 107 N CB 0.344 39.025 38.487 0.324 0.000 1.766 107 N HN -0.001 nan 8.380 nan 0.000 0.618 108 A N -1.699 121.443 122.820 0.537 0.000 2.208 108 A HA 0.085 4.381 4.320 -0.041 0.000 0.209 108 A C -0.067 177.954 177.584 0.728 0.000 1.161 108 A CA -0.211 52.146 52.037 0.533 0.000 0.782 108 A CB -1.088 18.067 19.000 0.257 0.000 0.816 108 A HN 0.571 nan 8.150 nan 0.000 0.477 109 W N 0.254 121.888 121.300 0.557 0.000 2.295 109 W HA 0.238 4.871 4.660 -0.045 0.000 0.335 109 W C 0.840 177.647 176.519 0.480 0.000 1.351 109 W CA 0.085 57.684 57.345 0.422 0.000 1.273 109 W CB 0.596 30.265 29.460 0.348 0.000 1.214 109 W HN 0.164 nan 8.180 nan 0.000 0.563 110 A N 5.420 128.089 122.820 -0.253 0.000 2.345 110 A HA 0.562 4.857 4.320 -0.041 0.000 0.225 110 A C 0.833 177.668 177.584 -1.249 0.000 1.243 110 A CA 0.611 52.487 52.037 -0.268 0.000 0.875 110 A CB -0.945 18.009 19.000 -0.077 0.000 0.929 110 A HN 1.633 nan 8.150 nan 0.000 0.502 111 G N -0.576 106.793 108.800 -2.385 0.000 2.541 111 G HA2 0.072 4.007 3.960 -0.041 0.000 0.686 111 G HA3 0.072 4.007 3.960 -0.041 0.000 0.686 111 G C -3.392 170.337 174.900 -1.952 0.000 1.286 111 G CA -0.422 42.865 45.100 -3.021 0.000 0.894 111 G HN 0.230 nan 8.290 nan 0.000 0.575 112 P HA 0.587 nan 4.420 nan 0.000 0.281 112 P C 1.287 178.394 177.300 -0.321 0.000 1.281 112 P CA 1.330 64.229 63.100 -0.334 0.000 0.811 112 P CB 0.969 32.650 31.700 -0.032 0.000 1.154 113 G N 0.189 108.901 108.800 -0.147 0.000 2.622 113 G HA2 -0.318 3.617 3.960 -0.041 0.000 0.307 113 G HA3 -0.318 3.617 3.960 -0.041 0.000 0.307 113 G C 0.782 175.573 174.900 -0.182 0.000 1.226 113 G CA 0.552 45.573 45.100 -0.132 0.000 0.997 113 G HN 0.511 nan 8.290 nan 0.000 0.551 114 L N 1.976 123.088 121.223 -0.185 0.000 2.591 114 L HA 0.187 4.502 4.340 -0.041 0.000 0.228 114 L C 1.306 178.021 176.870 -0.260 0.000 1.133 114 L CA 0.431 55.158 54.840 -0.188 0.000 0.880 114 L CB -0.469 41.502 42.059 -0.146 0.000 1.033 114 L HN 0.434 nan 8.230 nan 0.000 0.450 115 T N 0.864 115.193 114.554 -0.376 0.000 2.888 115 T HA 0.024 4.349 4.350 -0.041 0.000 0.301 115 T C 0.254 174.607 174.700 -0.579 0.000 1.001 115 T CA 0.279 62.051 62.100 -0.546 0.000 1.147 115 T CB 0.863 69.204 68.868 -0.877 0.000 0.931 115 T HN 0.165 nan 8.240 nan 0.000 0.541 116 E N 2.625 122.554 120.200 -0.453 0.000 2.518 116 E HA 0.159 4.484 4.350 -0.041 0.000 0.240 116 E C -0.661 175.830 176.600 -0.182 0.000 0.996 116 E CA -0.693 55.510 56.400 -0.330 0.000 0.768 116 E CB 0.566 30.160 29.700 -0.177 0.000 1.329 116 E HN 0.534 nan 8.360 nan 0.000 0.408 117 W N 2.649 123.838 121.300 -0.185 0.000 2.170 117 W HA 0.233 4.872 4.660 -0.036 0.000 0.342 117 W C 0.335 176.915 176.519 0.102 0.000 1.294 117 W CA -0.155 57.080 57.345 -0.184 0.000 1.246 117 W CB 0.688 29.823 29.460 -0.541 0.000 1.156 117 W HN 0.304 nan 8.180 nan 0.000 0.572 118 K N 1.002 121.605 120.400 0.339 0.000 2.513 118 K HA 0.282 4.577 4.320 -0.041 0.000 0.251 118 K C 0.918 177.678 176.600 0.267 0.000 0.939 118 K CA -0.680 55.780 56.287 0.289 0.000 0.793 118 K CB 1.624 34.167 32.500 0.073 0.000 1.241 118 K HN 0.225 nan 8.250 nan 0.000 0.431 119 R N 0.534 121.217 120.500 0.305 0.000 2.105 119 R HA -0.134 4.181 4.340 -0.041 0.000 0.239 119 R C 0.554 176.926 176.300 0.120 0.000 1.135 119 R CA 1.915 58.155 56.100 0.233 0.000 0.967 119 R CB 0.031 30.436 30.300 0.175 0.000 0.861 119 R HN 0.669 nan 8.270 nan 0.000 0.442 120 D N -0.162 120.282 120.400 0.073 0.000 2.325 120 D HA -0.048 4.567 4.640 -0.041 0.000 0.234 120 D C 0.856 177.133 176.300 -0.039 0.000 1.122 120 D CA 0.146 54.176 54.000 0.049 0.000 0.850 120 D CB 0.188 41.015 40.800 0.045 0.000 0.921 120 D HN -0.053 nan 8.370 nan 0.000 0.513 121 R N 0.306 120.738 120.500 -0.113 0.000 2.432 121 R HA 0.167 4.483 4.340 -0.041 0.000 0.260 121 R C 0.197 176.523 176.300 0.044 0.000 0.935 121 R CA 0.003 55.868 56.100 -0.392 0.000 1.080 121 R CB 0.485 30.509 30.300 -0.461 0.000 1.155 121 R HN 0.298 nan 8.270 nan 0.000 0.531 122 S N -0.183 115.628 115.700 0.185 0.000 2.600 122 S HA 0.766 5.211 4.470 -0.041 0.000 0.300 122 S C -0.668 174.115 174.600 0.305 0.000 1.087 122 S CA -0.678 57.651 58.200 0.216 0.000 0.965 122 S CB 2.000 65.233 63.200 0.056 0.000 1.089 122 S HN 0.232 nan 8.310 nan 0.000 0.496 123 Y N -1.460 118.825 120.300 -0.026 0.000 2.779 123 Y HA 0.743 5.268 4.550 -0.041 0.000 0.340 123 Y C -1.592 174.220 175.900 -0.146 0.000 1.252 123 Y CA -1.303 56.734 58.100 -0.104 0.000 1.072 123 Y CB 0.730 39.182 38.460 -0.013 0.000 1.343 123 Y HN 1.024 nan 8.280 nan 0.000 0.450 124 V N 0.526 120.384 119.914 -0.093 0.000 2.638 124 V HA 1.049 5.144 4.120 -0.041 0.000 0.306 124 V C -1.122 174.946 176.094 -0.044 0.000 1.052 124 V CA -0.054 62.113 62.300 -0.221 0.000 0.885 124 V CB 0.718 32.409 31.823 -0.220 0.000 0.999 124 V HN 1.975 nan 8.190 nan 0.000 0.424 125 A N 3.536 126.291 122.820 -0.109 0.000 2.604 125 A HA 0.746 5.041 4.320 -0.041 0.000 0.295 125 A C -0.305 177.248 177.584 -0.050 0.000 1.067 125 A CA 0.138 52.178 52.037 0.004 0.000 0.683 125 A CB 1.290 20.387 19.000 0.162 0.000 1.281 125 A HN 1.399 nan 8.150 nan 0.000 0.407 126 D N 0.456 120.840 120.400 -0.027 0.000 2.837 126 D HA -0.186 4.429 4.640 -0.041 0.000 0.230 126 D C 1.041 177.299 176.300 -0.070 0.000 1.152 126 D CA 2.738 56.716 54.000 -0.037 0.000 0.736 126 D CB -1.405 39.380 40.800 -0.025 0.000 1.084 126 D HN 2.326 nan 8.370 nan 0.000 0.429 127 G N -0.227 108.521 108.800 -0.086 0.000 2.143 127 G HA2 -0.308 3.627 3.960 -0.041 0.000 0.249 127 G HA3 -0.308 3.627 3.960 -0.041 0.000 0.249 127 G C -0.032 174.803 174.900 -0.109 0.000 0.981 127 G CA 0.605 45.644 45.100 -0.101 0.000 0.665 127 G HN 0.504 nan 8.290 nan 0.000 0.528 128 E N -0.968 119.140 120.200 -0.154 0.000 2.314 128 E HA 0.540 4.865 4.350 -0.041 0.000 0.272 128 E C -0.557 175.782 176.600 -0.436 0.000 0.884 128 E CA -1.162 55.104 56.400 -0.224 0.000 0.753 128 E CB 2.219 31.807 29.700 -0.187 0.000 1.213 128 E HN 0.228 nan 8.360 nan 0.000 0.432 129 L N 2.708 123.459 121.223 -0.787 0.000 2.410 129 L HA 0.252 4.567 4.340 -0.041 0.000 0.273 129 L C -0.957 175.494 176.870 -0.699 0.000 1.144 129 L CA 0.740 54.968 54.840 -1.020 0.000 0.863 129 L CB -0.023 40.985 42.059 -1.752 0.000 1.140 129 L HN 0.400 nan 8.230 nan 0.000 0.463 130 K N 5.849 125.818 120.400 -0.717 0.000 2.385 130 K HA 0.697 4.993 4.320 -0.041 0.000 0.248 130 K C -1.268 175.112 176.600 -0.366 0.000 0.955 130 K CA -0.755 55.166 56.287 -0.610 0.000 0.816 130 K CB 2.378 34.360 32.500 -0.863 0.000 1.250 130 K HN 0.646 nan 8.250 nan 0.000 0.434 131 M N 2.794 122.398 119.600 0.007 0.000 2.284 131 M HA 0.351 4.807 4.480 -0.041 0.000 0.281 131 M C -2.188 174.367 176.300 0.425 0.000 1.083 131 M CA -0.482 54.961 55.300 0.237 0.000 0.965 131 M CB 1.450 34.136 32.600 0.144 0.000 1.717 131 M HN 0.833 nan 8.290 nan 0.000 0.479 132 W N 3.715 125.093 121.300 0.131 0.000 2.992 132 W HA 0.950 5.585 4.660 -0.041 0.000 0.342 132 W C -1.973 174.598 176.519 0.087 0.000 1.176 132 W CA -0.858 56.554 57.345 0.111 0.000 1.118 132 W CB 1.122 30.656 29.460 0.125 0.000 1.457 132 W HN 0.734 nan 8.180 nan 0.000 0.573 133 A N 2.212 125.062 122.820 0.051 0.000 2.331 133 A HA 0.840 5.135 4.320 -0.041 0.000 0.320 133 A C -0.537 177.002 177.584 -0.075 0.000 1.138 133 A CA -0.366 51.618 52.037 -0.089 0.000 0.790 133 A CB 1.081 20.076 19.000 -0.008 0.000 1.206 133 A HN 0.895 nan 8.150 nan 0.000 0.470 134 T N -0.440 114.020 114.554 -0.156 0.000 2.909 134 T HA 0.650 4.975 4.350 -0.041 0.000 0.299 134 T C -0.294 174.363 174.700 -0.073 0.000 1.073 134 T CA -0.841 61.218 62.100 -0.069 0.000 0.999 134 T CB 1.255 70.084 68.868 -0.065 0.000 1.098 134 T HN 0.732 nan 8.240 nan 0.000 0.477 135 R N 1.403 121.880 120.500 -0.038 0.000 2.522 135 R HA 0.205 4.521 4.340 -0.041 0.000 0.284 135 R C 0.344 176.614 176.300 -0.049 0.000 1.032 135 R CA -0.267 55.806 56.100 -0.045 0.000 1.049 135 R CB 0.396 30.680 30.300 -0.027 0.000 0.956 135 R HN 0.714 nan 8.270 nan 0.000 0.422 136 K N 6.128 126.492 120.400 -0.060 0.000 2.412 136 K HA 0.114 4.410 4.320 -0.041 0.000 0.281 136 K C -2.090 174.488 176.600 -0.038 0.000 1.027 136 K CA -1.551 54.704 56.287 -0.054 0.000 0.989 136 K CB 0.591 33.053 32.500 -0.063 0.000 0.935 136 K HN 0.366 nan 8.250 nan 0.000 0.475 137 P HA -0.014 nan 4.420 nan 0.000 0.262 137 P C 0.023 177.310 177.300 -0.022 0.000 1.182 137 P CA 0.631 63.719 63.100 -0.020 0.000 0.761 137 P CB 0.484 32.176 31.700 -0.014 0.000 0.795 138 G N 1.249 110.037 108.800 -0.020 0.000 2.246 138 G HA2 -0.137 3.798 3.960 -0.041 0.000 0.273 138 G HA3 -0.137 3.798 3.960 -0.041 0.000 0.273 138 G C 0.097 174.982 174.900 -0.026 0.000 1.055 138 G CA 0.397 45.485 45.100 -0.020 0.000 0.851 138 G HN 0.860 nan 8.290 nan 0.000 0.500 139 S N -1.860 113.822 115.700 -0.031 0.000 2.588 139 S HA 0.567 5.012 4.470 -0.041 0.000 0.269 139 S C 0.129 174.702 174.600 -0.045 0.000 1.157 139 S CA 0.184 58.361 58.200 -0.040 0.000 0.824 139 S CB 1.138 64.311 63.200 -0.046 0.000 1.126 139 S HN -0.026 nan 8.310 nan 0.000 0.464 140 D N 1.302 121.671 120.400 -0.051 0.000 2.348 140 D HA 0.168 4.783 4.640 -0.041 0.000 0.211 140 D C 0.196 176.452 176.300 -0.073 0.000 0.998 140 D CA 0.601 54.566 54.000 -0.058 0.000 0.873 140 D CB 0.179 40.944 40.800 -0.059 0.000 0.925 140 D HN 0.373 nan 8.370 nan 0.000 0.524 141 K N 0.508 120.860 120.400 -0.081 0.000 2.180 141 K HA 0.380 4.675 4.320 -0.041 0.000 0.251 141 K C 0.256 176.792 176.600 -0.107 0.000 1.014 141 K CA -0.107 56.116 56.287 -0.108 0.000 0.913 141 K CB 1.383 33.812 32.500 -0.118 0.000 1.008 141 K HN -0.101 nan 8.250 nan 0.000 0.490 142 I N 2.005 122.495 120.570 -0.133 0.000 2.410 142 I HA 0.161 4.307 4.170 -0.041 0.000 0.286 142 I C -0.606 175.423 176.117 -0.146 0.000 1.009 142 I CA -0.762 60.464 61.300 -0.124 0.000 1.111 142 I CB 1.679 39.610 38.000 -0.116 0.000 1.262 142 I HN 0.552 nan 8.210 nan 0.000 0.443 143 N N 8.462 127.081 118.700 -0.134 0.000 2.497 143 N HA 0.555 5.271 4.740 -0.041 0.000 0.268 143 N C -0.444 174.967 175.510 -0.165 0.000 1.171 143 N CA -0.053 52.913 53.050 -0.140 0.000 0.948 143 N CB 0.772 39.172 38.487 -0.145 0.000 1.069 143 N HN 0.567 nan 8.380 nan 0.000 0.460 144 M N -1.249 118.298 119.600 -0.090 0.000 2.773 144 M HA 0.569 5.024 4.480 -0.041 0.000 0.270 144 M C -0.819 175.549 176.300 0.113 0.000 1.238 144 M CA -1.138 54.144 55.300 -0.030 0.000 0.832 144 M CB 1.262 33.873 32.600 0.018 0.000 1.672 144 M HN 0.373 nan 8.290 nan 0.000 0.480 145 G N -0.001 108.852 108.800 0.088 0.000 2.448 145 G HA2 0.620 4.555 3.960 -0.041 0.000 0.285 145 G HA3 0.620 4.555 3.960 -0.041 0.000 0.285 145 G C -1.432 173.429 174.900 -0.065 0.000 1.176 145 G CA -0.541 44.589 45.100 0.049 0.000 0.852 145 G HN 0.950 nan 8.290 nan 0.000 0.530 146 C N 2.481 121.635 119.300 -0.243 0.000 2.871 146 C HA 0.645 5.080 4.460 -0.041 0.000 0.378 146 C C -0.578 174.282 174.990 -0.217 0.000 1.052 146 C CA -0.924 57.805 59.018 -0.482 0.000 1.250 146 C CB -0.205 26.693 27.740 -1.404 0.000 1.689 146 C HN 0.864 nan 8.230 nan 0.000 0.506 147 I N 3.365 123.870 120.570 -0.109 0.000 2.785 147 I HA 0.919 5.064 4.170 -0.041 0.000 0.302 147 I C -0.507 175.653 176.117 0.073 0.000 1.069 147 I CA -0.081 61.250 61.300 0.053 0.000 1.045 147 I CB 2.462 40.521 38.000 0.098 0.000 1.236 147 I HN 0.672 nan 8.210 nan 0.000 0.429 148 T N 1.825 116.504 114.554 0.207 0.000 2.900 148 T HA 0.540 4.865 4.350 -0.041 0.000 0.295 148 T C -0.116 174.768 174.700 0.307 0.000 1.044 148 T CA -0.258 61.967 62.100 0.208 0.000 0.995 148 T CB 1.520 70.388 68.868 -0.001 0.000 1.072 148 T HN 1.011 nan 8.240 nan 0.000 0.473 149 S N 2.967 118.769 115.700 0.170 0.000 2.572 149 S HA 0.288 4.733 4.470 -0.041 0.000 0.279 149 S C 0.887 175.378 174.600 -0.181 0.000 1.341 149 S CA -0.590 57.456 58.200 -0.257 0.000 1.043 149 S CB 0.673 63.636 63.200 -0.396 0.000 0.887 149 S HN 0.851 nan 8.310 nan 0.000 0.516 150 K N 0.537 120.774 120.400 -0.273 0.000 2.400 150 K HA 0.091 4.387 4.320 -0.041 0.000 0.194 150 K C -0.026 176.476 176.600 -0.163 0.000 1.033 150 K CA 0.510 56.695 56.287 -0.169 0.000 1.021 150 K CB 0.150 32.554 32.500 -0.160 0.000 0.808 150 K HN 0.628 nan 8.250 nan 0.000 0.505 151 T N 0.963 115.391 114.554 -0.211 0.000 2.856 151 T HA 0.357 4.682 4.350 -0.041 0.000 0.283 151 T C -0.246 174.374 174.700 -0.133 0.000 1.008 151 T CA -0.748 61.254 62.100 -0.164 0.000 0.997 151 T CB 2.035 70.790 68.868 -0.190 0.000 0.992 151 T HN 0.011 nan 8.240 nan 0.000 0.454 152 R N 0.919 121.368 120.500 -0.085 0.000 2.532 152 R HA 0.743 5.058 4.340 -0.041 0.000 0.272 152 R C -0.238 176.044 176.300 -0.031 0.000 1.032 152 R CA -0.821 55.256 56.100 -0.037 0.000 1.089 152 R CB 1.132 31.426 30.300 -0.010 0.000 1.098 152 R HN 0.523 nan 8.270 nan 0.000 0.526 153 V N -1.473 118.463 119.914 0.037 0.000 2.960 153 V HA 0.835 4.930 4.120 -0.041 0.000 0.315 153 V C -0.561 175.561 176.094 0.047 0.000 1.087 153 V CA -0.785 61.538 62.300 0.037 0.000 0.982 153 V CB 1.916 33.801 31.823 0.104 0.000 1.039 153 V HN 0.488 nan 8.190 nan 0.000 0.437 154 V N 2.881 122.671 119.914 -0.207 0.000 3.120 154 V HA 0.575 4.670 4.120 -0.041 0.000 0.303 154 V C -0.805 174.708 176.094 -0.969 0.000 1.238 154 V CA -0.831 61.073 62.300 -0.660 0.000 1.008 154 V CB 2.336 33.857 31.823 -0.505 0.000 1.064 154 V HN 1.310 nan 8.190 nan 0.000 0.434 155 Y N 4.694 124.050 120.300 -1.573 0.000 2.757 155 Y HA 0.528 5.055 4.550 -0.038 0.000 0.344 155 Y C -2.315 173.314 175.900 -0.452 0.000 1.263 155 Y CA -1.868 55.598 58.100 -1.057 0.000 1.493 155 Y CB -0.615 37.126 38.460 -1.199 0.000 1.342 155 Y HN 0.453 nan 8.280 nan 0.000 0.627 156 P HA 0.335 nan 4.420 nan 0.000 0.286 156 P C -1.205 176.214 177.300 0.199 0.000 1.269 156 P CA -0.339 62.824 63.100 0.105 0.000 0.787 156 P CB 1.955 33.779 31.700 0.207 0.000 0.920 157 V N 4.618 124.768 119.914 0.394 0.000 2.924 157 V HA 0.368 4.463 4.120 -0.041 0.000 0.300 157 V C -2.027 174.416 176.094 0.582 0.000 1.227 157 V CA -0.778 61.770 62.300 0.414 0.000 0.954 157 V CB 2.156 34.090 31.823 0.185 0.000 1.055 157 V HN 0.457 nan 8.190 nan 0.000 0.429 158 Y N 6.641 127.114 120.300 0.290 0.000 2.331 158 Y HA 0.795 5.321 4.550 -0.040 0.000 0.338 158 Y C -0.462 175.514 175.900 0.127 0.000 0.992 158 Y CA -0.804 57.337 58.100 0.067 0.000 1.121 158 Y CB 1.438 39.571 38.460 -0.546 0.000 1.184 158 Y HN 0.581 nan 8.280 nan 0.000 0.469 159 I N 5.994 126.289 120.570 -0.458 0.000 2.466 159 I HA 0.385 4.531 4.170 -0.041 0.000 0.289 159 I C -1.007 174.895 176.117 -0.358 0.000 1.026 159 I CA -0.655 60.511 61.300 -0.223 0.000 1.078 159 I CB 2.074 40.084 38.000 0.017 0.000 1.249 159 I HN 0.575 nan 8.210 nan 0.000 0.429 160 E N 4.866 125.029 120.200 -0.063 0.000 2.278 160 E HA 0.740 5.065 4.350 -0.041 0.000 0.272 160 E C -1.604 175.208 176.600 0.355 0.000 0.890 160 E CA -0.740 55.729 56.400 0.115 0.000 0.770 160 E CB 2.220 32.069 29.700 0.248 0.000 1.212 160 E HN 0.701 nan 8.360 nan 0.000 0.415 161 A N 4.215 127.200 122.820 0.275 0.000 2.330 161 A HA 0.547 4.842 4.320 -0.041 0.000 0.327 161 A C -0.537 177.037 177.584 -0.016 0.000 1.155 161 A CA -0.671 51.493 52.037 0.212 0.000 0.803 161 A CB 1.032 20.173 19.000 0.234 0.000 1.208 161 A HN 0.654 nan 8.150 nan 0.000 0.477 162 R N 1.920 122.117 120.500 -0.505 0.000 2.196 162 R HA 0.595 4.910 4.340 -0.041 0.000 0.340 162 R C -0.447 175.809 176.300 -0.073 0.000 1.043 162 R CA 0.268 56.016 56.100 -0.586 0.000 0.883 162 R CB 0.444 29.802 30.300 -1.570 0.000 1.078 162 R HN 0.919 nan 8.270 nan 0.000 0.462 163 A N 4.095 127.061 122.820 0.243 0.000 2.539 163 A HA 0.427 4.722 4.320 -0.041 0.000 0.296 163 A C -1.476 176.188 177.584 0.133 0.000 1.073 163 A CA -0.894 51.277 52.037 0.223 0.000 0.700 163 A CB 1.661 20.792 19.000 0.219 0.000 1.296 163 A HN 0.668 nan 8.150 nan 0.000 0.405 164 K N 1.902 122.112 120.400 -0.317 0.000 2.389 164 K HA 0.531 4.826 4.320 -0.041 0.000 0.261 164 K C -0.934 175.737 176.600 0.118 0.000 1.014 164 K CA -0.438 55.625 56.287 -0.373 0.000 0.920 164 K CB 1.088 32.891 32.500 -1.162 0.000 1.149 164 K HN 0.519 nan 8.250 nan 0.000 0.444 165 V N 5.976 126.031 119.914 0.235 0.000 2.617 165 V HA -0.076 4.019 4.120 -0.041 0.000 0.304 165 V C 0.923 177.070 176.094 0.088 0.000 1.040 165 V CA 0.496 62.878 62.300 0.137 0.000 1.149 165 V CB 0.300 32.209 31.823 0.145 0.000 0.914 165 V HN 0.861 nan 8.190 nan 0.000 0.487 166 M N 4.154 123.761 119.600 0.010 0.000 2.252 166 M HA 0.065 4.520 4.480 -0.041 0.000 0.333 166 M C 0.854 177.166 176.300 0.019 0.000 1.111 166 M CA 0.137 55.450 55.300 0.022 0.000 1.140 166 M CB -0.059 32.529 32.600 -0.019 0.000 1.538 166 M HN 0.619 nan 8.290 nan 0.000 0.448 167 N N 1.997 120.716 118.700 0.032 0.000 3.178 167 N HA 0.126 4.841 4.740 -0.041 0.000 0.300 167 N C -1.472 174.038 175.510 0.000 0.000 1.242 167 N CA 0.044 53.111 53.050 0.030 0.000 1.192 167 N CB 0.148 38.660 38.487 0.043 0.000 1.463 167 N HN 0.608 nan 8.380 nan 0.000 0.539 168 S N -0.713 114.962 115.700 -0.041 0.000 2.550 168 S HA 0.289 4.734 4.470 -0.041 0.000 0.270 168 S C 1.060 175.570 174.600 -0.151 0.000 1.145 168 S CA -0.417 57.740 58.200 -0.072 0.000 0.852 168 S CB 0.477 63.654 63.200 -0.038 0.000 1.119 168 S HN 0.379 nan 8.310 nan 0.000 0.465 169 T N 1.503 115.948 114.554 -0.182 0.000 3.035 169 T HA 0.190 4.516 4.350 -0.041 0.000 0.268 169 T C 1.077 175.748 174.700 -0.049 0.000 1.109 169 T CA 0.462 62.434 62.100 -0.213 0.000 1.119 169 T CB -0.654 68.136 68.868 -0.129 0.000 0.900 169 T HN 0.480 nan 8.240 nan 0.000 0.503 170 L N 1.578 122.772 121.223 -0.048 0.000 2.483 170 L HA 0.419 4.734 4.340 -0.041 0.000 0.275 170 L C 0.954 177.789 176.870 -0.058 0.000 1.220 170 L CA -0.797 54.023 54.840 -0.032 0.000 0.833 170 L CB 0.008 42.030 42.059 -0.061 0.000 1.102 170 L HN 0.219 nan 8.230 nan 0.000 0.490 171 A N 2.118 124.874 122.820 -0.106 0.000 2.401 171 A HA 0.411 4.707 4.320 -0.041 0.000 0.259 171 A C 0.007 177.326 177.584 -0.440 0.000 1.103 171 A CA -0.237 51.548 52.037 -0.419 0.000 0.789 171 A CB 0.207 18.983 19.000 -0.373 0.000 1.035 171 A HN 0.647 nan 8.150 nan 0.000 0.491 172 S N 2.250 117.572 115.700 -0.631 0.000 2.433 172 S HA 0.486 4.932 4.470 -0.041 0.000 0.310 172 S C -1.002 173.150 174.600 -0.748 0.000 1.097 172 S CA -0.668 56.924 58.200 -1.013 0.000 1.103 172 S CB 0.660 63.096 63.200 -1.273 0.000 0.992 172 S HN 0.695 nan 8.310 nan 0.000 0.469 173 D N 1.938 122.059 120.400 -0.464 0.000 2.646 173 D HA 0.465 5.080 4.640 -0.041 0.000 0.245 173 D C -0.997 175.473 176.300 0.284 0.000 1.099 173 D CA -0.349 53.598 54.000 -0.089 0.000 0.849 173 D CB 2.156 42.907 40.800 -0.081 0.000 1.448 173 D HN 0.223 nan 8.370 nan 0.000 0.489 174 V N 3.271 123.356 119.914 0.286 0.000 2.443 174 V HA 0.585 4.681 4.120 -0.041 0.000 0.293 174 V C -0.625 175.722 176.094 0.422 0.000 1.021 174 V CA -0.768 61.749 62.300 0.361 0.000 0.848 174 V CB 1.476 33.451 31.823 0.254 0.000 0.998 174 V HN 0.549 nan 8.190 nan 0.000 0.424 175 W N 4.540 125.886 121.300 0.077 0.000 2.988 175 W HA 0.850 5.494 4.660 -0.026 0.000 0.355 175 W C -2.399 174.166 176.519 0.076 0.000 1.233 175 W CA -1.554 55.828 57.345 0.062 0.000 1.176 175 W CB 1.314 30.812 29.460 0.063 0.000 1.477 175 W HN 0.363 nan 8.180 nan 0.000 0.582 176 L N 2.122 123.429 121.223 0.139 0.000 2.381 176 L HA 0.773 5.088 4.340 -0.041 0.000 0.268 176 L C -1.185 175.691 176.870 0.010 0.000 0.997 176 L CA -1.121 53.702 54.840 -0.028 0.000 0.818 176 L CB 1.943 43.983 42.059 -0.032 0.000 1.310 176 L HN 0.302 nan 8.230 nan 0.000 0.416 177 L N 1.986 123.168 121.223 -0.067 0.000 2.493 177 L HA 0.462 4.778 4.340 -0.041 0.000 0.265 177 L C -0.060 176.876 176.870 0.110 0.000 0.954 177 L CA -0.081 54.783 54.840 0.040 0.000 0.844 177 L CB 2.339 44.312 42.059 -0.144 0.000 1.302 177 L HN 0.717 nan 8.230 nan 0.000 0.405 178 S N 3.197 118.999 115.700 0.170 0.000 2.579 178 S HA 0.485 4.931 4.470 -0.041 0.000 0.275 178 S C 1.380 176.088 174.600 0.182 0.000 1.345 178 S CA 0.048 58.349 58.200 0.169 0.000 1.031 178 S CB 1.293 64.594 63.200 0.170 0.000 0.892 178 S HN 1.072 nan 8.310 nan 0.000 0.529 179 A N 1.717 124.585 122.820 0.081 0.000 1.940 179 A HA -0.144 4.151 4.320 -0.041 0.000 0.219 179 A C 1.700 179.265 177.584 -0.031 0.000 1.176 179 A CA 1.780 53.784 52.037 -0.055 0.000 0.631 179 A CB -1.029 17.931 19.000 -0.068 0.000 0.814 179 A HN 0.999 nan 8.150 nan 0.000 0.446 180 D N -1.848 118.584 120.400 0.053 0.000 2.328 180 D HA 0.033 4.648 4.640 -0.041 0.000 0.226 180 D C -0.247 176.120 176.300 0.112 0.000 1.066 180 D CA 0.614 54.653 54.000 0.064 0.000 0.861 180 D CB -0.396 40.442 40.800 0.063 0.000 0.912 180 D HN 0.386 nan 8.370 nan 0.000 0.521 181 D N -0.654 119.854 120.400 0.179 0.000 3.076 181 D HA -0.176 4.439 4.640 -0.041 0.000 0.218 181 D C 0.968 177.379 176.300 0.185 0.000 1.156 181 D CA 1.542 55.650 54.000 0.181 0.000 0.921 181 D CB -1.835 39.026 40.800 0.102 0.000 1.113 181 D HN 0.581 nan 8.370 nan 0.000 0.418 182 T N -3.428 111.273 114.554 0.245 0.000 3.057 182 T HA 0.120 4.445 4.350 -0.041 0.000 0.254 182 T C 0.773 175.718 174.700 0.408 0.000 1.094 182 T CA 0.309 62.609 62.100 0.332 0.000 1.088 182 T CB 0.789 69.782 68.868 0.209 0.000 0.934 182 T HN 0.157 nan 8.240 nan 0.000 0.497 183 Q N 0.444 120.446 119.800 0.336 0.000 2.331 183 Q HA 0.605 4.920 4.340 -0.041 0.000 0.272 183 Q C -1.435 174.714 176.000 0.249 0.000 1.062 183 Q CA -0.605 55.342 55.803 0.239 0.000 0.806 183 Q CB 2.822 31.648 28.738 0.147 0.000 1.312 183 Q HN 0.488 nan 8.270 nan 0.000 0.431 184 E N 3.135 123.460 120.200 0.209 0.000 2.321 184 E HA 0.490 4.815 4.350 -0.041 0.000 0.278 184 E C -1.631 175.030 176.600 0.102 0.000 0.902 184 E CA -0.494 56.066 56.400 0.266 0.000 0.758 184 E CB 1.514 31.540 29.700 0.543 0.000 1.213 184 E HN 0.569 nan 8.360 nan 0.000 0.426 185 I N 3.506 124.114 120.570 0.064 0.000 2.439 185 I HA 0.279 4.424 4.170 -0.041 0.000 0.285 185 I C -1.041 175.150 176.117 0.123 0.000 1.021 185 I CA -0.890 60.407 61.300 -0.005 0.000 1.091 185 I CB 1.749 39.595 38.000 -0.257 0.000 1.242 185 I HN 0.385 nan 8.210 nan 0.000 0.439 186 D N 7.589 128.043 120.400 0.090 0.000 2.396 186 D HA 0.316 4.931 4.640 -0.041 0.000 0.225 186 D C 1.087 177.445 176.300 0.098 0.000 1.121 186 D CA -0.138 53.908 54.000 0.077 0.000 0.853 186 D CB 2.072 42.800 40.800 -0.120 0.000 1.043 186 D HN 0.425 nan 8.370 nan 0.000 0.500 187 I N 1.138 121.794 120.570 0.144 0.000 2.333 187 I HA -0.095 4.051 4.170 -0.041 0.000 0.246 187 I C 0.724 176.867 176.117 0.044 0.000 1.106 187 I CA 0.767 62.167 61.300 0.167 0.000 1.411 187 I CB 0.181 38.275 38.000 0.157 0.000 1.082 187 I HN 0.169 nan 8.210 nan 0.000 0.420 188 L N 0.762 121.946 121.223 -0.065 0.000 2.482 188 L HA 0.452 4.767 4.340 -0.041 0.000 0.269 188 L C -0.812 175.878 176.870 -0.300 0.000 0.967 188 L CA -0.147 54.508 54.840 -0.309 0.000 0.851 188 L CB 1.578 43.351 42.059 -0.476 0.000 1.242 188 L HN 0.061 nan 8.230 nan 0.000 0.404 189 E N 4.557 124.534 120.200 -0.371 0.000 2.283 189 E HA 0.806 5.132 4.350 -0.041 0.000 0.258 189 E C -1.846 174.478 176.600 -0.459 0.000 0.893 189 E CA -0.552 55.609 56.400 -0.398 0.000 0.798 189 E CB 1.560 31.101 29.700 -0.265 0.000 1.242 189 E HN 0.859 nan 8.360 nan 0.000 0.414 190 A N 4.181 126.641 122.820 -0.599 0.000 2.488 190 A HA 0.560 4.856 4.320 -0.041 0.000 0.298 190 A C -1.971 175.316 177.584 -0.494 0.000 1.044 190 A CA -0.652 51.137 52.037 -0.413 0.000 0.693 190 A CB 0.804 19.614 19.000 -0.317 0.000 1.272 190 A HN 0.576 nan 8.150 nan 0.000 0.402 191 Y N 1.390 121.736 120.300 0.077 0.000 2.587 191 Y HA 0.483 5.009 4.550 -0.040 0.000 0.328 191 Y C 1.317 177.274 175.900 0.095 0.000 0.980 191 Y CA -0.153 57.954 58.100 0.012 0.000 1.272 191 Y CB 1.722 40.141 38.460 -0.068 0.000 1.094 191 Y HN 0.760 nan 8.280 nan 0.000 0.503 192 G N 1.396 110.261 108.800 0.107 0.000 3.088 192 G HA2 0.295 4.230 3.960 -0.041 0.000 0.217 192 G HA3 0.295 4.230 3.960 -0.041 0.000 0.217 192 G C 0.674 175.635 174.900 0.102 0.000 1.159 192 G CA 0.092 45.284 45.100 0.153 0.000 0.760 192 G HN 0.706 nan 8.290 nan 0.000 0.550 193 A N 0.721 123.505 122.820 -0.061 0.000 2.498 193 A HA 0.285 4.581 4.320 -0.041 0.000 0.239 193 A C 1.178 178.806 177.584 0.073 0.000 1.068 193 A CA 0.123 52.108 52.037 -0.087 0.000 0.766 193 A CB 0.423 19.241 19.000 -0.302 0.000 1.003 193 A HN 0.214 nan 8.150 nan 0.000 0.497 194 D N -0.563 119.913 120.400 0.127 0.000 2.178 194 D HA -0.016 4.599 4.640 -0.041 0.000 0.202 194 D C -0.074 176.411 176.300 0.308 0.000 0.974 194 D CA 1.955 56.073 54.000 0.196 0.000 0.841 194 D CB 0.038 40.930 40.800 0.153 0.000 0.953 194 D HN 0.610 nan 8.370 nan 0.000 0.478 195 Y N -0.660 119.710 120.300 0.116 0.000 2.581 195 Y HA 0.283 4.809 4.550 -0.041 0.000 0.337 195 Y C -1.337 174.636 175.900 0.123 0.000 1.108 195 Y CA -1.011 57.178 58.100 0.149 0.000 1.033 195 Y CB 2.137 40.652 38.460 0.091 0.000 1.318 195 Y HN -0.321 nan 8.280 nan 0.000 0.459 196 S N 3.606 119.182 115.700 -0.206 0.000 2.669 196 S HA 0.196 4.641 4.470 -0.041 0.000 0.315 196 S C 0.393 174.896 174.600 -0.160 0.000 1.106 196 S CA -0.364 57.812 58.200 -0.040 0.000 1.107 196 S CB 0.909 64.255 63.200 0.243 0.000 0.990 196 S HN 0.925 nan 8.310 nan 0.000 0.471 197 E N 3.690 123.962 120.200 0.121 0.000 2.274 197 E HA -0.107 4.218 4.350 -0.041 0.000 0.194 197 E C 1.611 178.235 176.600 0.040 0.000 0.996 197 E CA 1.482 57.989 56.400 0.180 0.000 0.840 197 E CB -0.094 29.735 29.700 0.215 0.000 0.772 197 E HN 0.783 nan 8.360 nan 0.000 0.491 198 S N 0.419 116.113 115.700 -0.010 0.000 2.383 198 S HA -0.053 4.392 4.470 -0.041 0.000 0.227 198 S C 2.117 176.642 174.600 -0.124 0.000 1.026 198 S CA 0.880 59.041 58.200 -0.065 0.000 0.981 198 S CB -0.124 63.024 63.200 -0.086 0.000 0.818 198 S HN 0.350 nan 8.310 nan 0.000 0.472 199 A N 0.853 123.577 122.820 -0.160 0.000 2.132 199 A HA 0.544 4.839 4.320 -0.041 0.000 0.213 199 A C 1.841 179.331 177.584 -0.156 0.000 1.154 199 A CA 0.633 52.531 52.037 -0.232 0.000 0.753 199 A CB -1.232 17.583 19.000 -0.308 0.000 0.826 199 A HN 1.565 nan 8.150 nan 0.000 0.469 200 G N 0.091 108.817 108.800 -0.124 0.000 2.249 200 G HA2 -0.306 3.629 3.960 -0.041 0.000 0.273 200 G HA3 -0.306 3.629 3.960 -0.041 0.000 0.273 200 G C 0.046 174.869 174.900 -0.129 0.000 1.036 200 G CA 1.063 46.132 45.100 -0.052 0.000 0.824 200 G HN 1.098 nan 8.290 nan 0.000 0.504 201 K N -0.950 119.212 120.400 -0.396 0.000 2.495 201 K HA 0.633 4.928 4.320 -0.041 0.000 0.268 201 K C -0.776 175.470 176.600 -0.590 0.000 1.008 201 K CA -1.135 54.956 56.287 -0.327 0.000 0.882 201 K CB 1.533 33.967 32.500 -0.109 0.000 1.443 201 K HN -0.032 nan 8.250 nan 0.000 0.447 202 D N 0.740 121.068 120.400 -0.120 0.000 2.455 202 D HA -0.095 4.521 4.640 -0.041 0.000 0.241 202 D C -0.311 176.018 176.300 0.048 0.000 1.138 202 D CA 0.354 54.406 54.000 0.086 0.000 0.877 202 D CB 0.592 41.483 40.800 0.152 0.000 1.187 202 D HN 0.687 nan 8.370 nan 0.000 0.451 203 H N 2.176 121.277 119.070 0.052 0.000 2.542 203 H HA 0.031 4.563 4.556 -0.041 0.000 0.283 203 H C 1.530 176.937 175.328 0.133 0.000 1.059 203 H CA 0.348 56.443 56.048 0.079 0.000 1.162 203 H CB 0.513 30.316 29.762 0.068 0.000 1.539 203 H HN 0.455 nan 8.280 nan 0.000 0.543 204 S N -0.499 115.306 115.700 0.174 0.000 2.474 204 S HA -0.185 4.260 4.470 -0.041 0.000 0.235 204 S C 1.962 176.603 174.600 0.068 0.000 0.997 204 S CA 0.435 58.719 58.200 0.139 0.000 0.949 204 S CB -0.719 62.539 63.200 0.097 0.000 0.766 204 S HN 0.511 nan 8.310 nan 0.000 0.517 205 Y N 1.575 121.779 120.300 -0.159 0.000 2.151 205 Y HA -0.152 4.373 4.550 -0.041 0.000 0.284 205 Y C 1.498 177.174 175.900 -0.373 0.000 1.166 205 Y CA 1.839 59.728 58.100 -0.351 0.000 1.163 205 Y CB -0.465 37.644 38.460 -0.584 0.000 0.974 205 Y HN 0.333 nan 8.280 nan 0.000 0.511 206 F N -1.063 118.847 119.950 -0.067 0.000 2.530 206 F HA 0.024 4.527 4.527 -0.041 0.000 0.292 206 F C 2.706 178.658 175.800 0.253 0.000 1.109 206 F CA 0.869 58.899 58.000 0.050 0.000 1.450 206 F CB -0.835 38.213 39.000 0.080 0.000 1.114 206 F HN 0.097 nan 8.300 nan 0.000 0.560 207 S N 0.013 115.975 115.700 0.436 0.000 2.474 207 S HA -0.145 4.301 4.470 -0.041 0.000 0.235 207 S C 1.482 176.294 174.600 0.353 0.000 0.997 207 S CA 0.973 59.395 58.200 0.371 0.000 0.949 207 S CB -0.429 62.934 63.200 0.272 0.000 0.766 207 S HN 0.388 nan 8.310 nan 0.000 0.517 208 K N 0.376 120.938 120.400 0.270 0.000 2.399 208 K HA 0.310 4.605 4.320 -0.041 0.000 0.204 208 K C -0.352 176.529 176.600 0.468 0.000 1.023 208 K CA -0.018 56.404 56.287 0.226 0.000 1.127 208 K CB 0.505 33.021 32.500 0.026 0.000 0.856 208 K HN 0.281 nan 8.250 nan 0.000 0.514 209 K N 1.047 121.744 120.400 0.495 0.000 2.324 209 K HA 0.412 4.707 4.320 -0.041 0.000 0.253 209 K C -1.144 175.653 176.600 0.328 0.000 0.932 209 K CA -0.720 55.825 56.287 0.430 0.000 0.799 209 K CB 2.821 35.534 32.500 0.354 0.000 1.154 209 K HN -0.233 nan 8.250 nan 0.000 0.425 210 V N 2.883 122.878 119.914 0.135 0.000 2.378 210 V HA 0.133 4.228 4.120 -0.041 0.000 0.288 210 V C -0.345 175.687 176.094 -0.103 0.000 1.016 210 V CA -0.794 61.413 62.300 -0.155 0.000 0.840 210 V CB 1.143 32.693 31.823 -0.455 0.000 0.994 210 V HN 0.752 nan 8.190 nan 0.000 0.431 211 H N 6.598 125.416 119.070 -0.421 0.000 2.742 211 H HA 0.491 5.023 4.556 -0.041 0.000 0.302 211 H C -0.592 174.374 175.328 -0.604 0.000 1.069 211 H CA -0.394 55.150 56.048 -0.840 0.000 1.446 211 H CB 0.860 29.884 29.762 -1.231 0.000 1.462 211 H HN 0.700 nan 8.280 nan 0.000 0.499 212 I N 2.544 122.579 120.570 -0.891 0.000 2.439 212 I HA 0.493 4.638 4.170 -0.041 0.000 0.285 212 I C -0.632 174.830 176.117 -1.093 0.000 1.021 212 I CA -0.561 60.183 61.300 -0.927 0.000 1.091 212 I CB 1.873 39.268 38.000 -1.009 0.000 1.242 212 I HN 0.326 nan 8.210 nan 0.000 0.439 213 S N 3.559 118.784 115.700 -0.792 0.000 2.703 213 S HA 0.624 5.069 4.470 -0.041 0.000 0.273 213 S C -1.788 172.697 174.600 -0.193 0.000 1.178 213 S CA -0.513 57.340 58.200 -0.578 0.000 0.838 213 S CB 1.523 64.158 63.200 -0.942 0.000 1.178 213 S HN 1.010 nan 8.310 nan 0.000 0.494 214 H N 0.697 119.508 119.070 -0.431 0.000 3.046 214 H HA 0.553 5.084 4.556 -0.043 0.000 0.361 214 H C -1.996 173.020 175.328 -0.519 0.000 1.235 214 H CA -0.549 55.300 56.048 -0.332 0.000 1.146 214 H CB 0.682 30.341 29.762 -0.171 0.000 1.859 214 H HN 0.654 nan 8.280 nan 0.000 0.548 215 H N 1.550 120.360 119.070 -0.433 0.000 2.622 215 H HA 0.492 5.022 4.556 -0.043 0.000 0.363 215 H C -0.157 174.849 175.328 -0.537 0.000 1.151 215 H CA -0.493 55.173 56.048 -0.637 0.000 1.184 215 H CB 2.732 32.075 29.762 -0.697 0.000 1.643 215 H HN 0.582 nan 8.280 nan 0.000 0.531 216 V N 0.151 119.837 119.914 -0.380 0.000 2.656 216 V HA 0.645 4.740 4.120 -0.041 0.000 0.307 216 V C -0.978 174.997 176.094 -0.199 0.000 1.051 216 V CA -0.845 61.373 62.300 -0.136 0.000 0.893 216 V CB 1.518 33.382 31.823 0.068 0.000 0.999 216 V HN 0.406 nan 8.190 nan 0.000 0.426 217 F N 3.139 123.164 119.950 0.126 0.000 2.532 217 F HA 0.704 5.206 4.527 -0.042 0.000 0.321 217 F C 0.041 175.751 175.800 -0.149 0.000 1.089 217 F CA -0.880 57.080 58.000 -0.066 0.000 0.926 217 F CB 2.131 41.087 39.000 -0.073 0.000 1.168 217 F HN 0.394 nan 8.300 nan 0.000 0.459 218 I N 3.697 124.129 120.570 -0.231 0.000 2.315 218 I HA 0.321 4.466 4.170 -0.041 0.000 0.291 218 I C 0.886 176.937 176.117 -0.110 0.000 1.006 218 I CA -0.723 60.448 61.300 -0.214 0.000 1.265 218 I CB 1.423 39.161 38.000 -0.437 0.000 1.387 218 I HN 0.578 nan 8.210 nan 0.000 0.475 219 R N 2.801 123.307 120.500 0.010 0.000 2.090 219 R HA -0.015 4.301 4.340 -0.041 0.000 0.228 219 R C 0.008 176.361 176.300 0.089 0.000 1.110 219 R CA 0.907 57.057 56.100 0.084 0.000 0.973 219 R CB -0.589 29.749 30.300 0.063 0.000 0.869 219 R HN 0.627 nan 8.270 nan 0.000 0.440 220 D N 0.717 121.135 120.400 0.029 0.000 2.478 220 D HA 0.237 4.852 4.640 -0.041 0.000 0.240 220 D C -2.482 173.818 176.300 -0.000 0.000 1.364 220 D CA -1.520 52.497 54.000 0.030 0.000 0.987 220 D CB 1.451 42.267 40.800 0.026 0.000 1.328 220 D HN -0.127 nan 8.370 nan 0.000 0.584 221 P HA 0.297 nan 4.420 nan 0.000 0.277 221 P C -0.591 176.724 177.300 0.026 0.000 1.240 221 P CA -0.586 62.532 63.100 0.030 0.000 0.798 221 P CB 0.475 32.189 31.700 0.023 0.000 0.979 222 F N 2.130 122.051 119.950 -0.047 0.000 2.578 222 F HA 0.115 4.615 4.527 -0.044 0.000 0.381 222 F C 0.248 176.028 175.800 -0.035 0.000 1.069 222 F CA 0.835 58.813 58.000 -0.038 0.000 1.231 222 F CB 0.382 39.365 39.000 -0.027 0.000 1.086 222 F HN 0.234 nan 8.300 nan 0.000 0.564 223 Q N 4.353 123.681 119.800 -0.788 0.000 2.345 223 Q HA 0.266 4.581 4.340 -0.041 0.000 0.275 223 Q C -1.911 173.707 176.000 -0.637 0.000 1.063 223 Q CA -1.068 54.364 55.803 -0.619 0.000 0.819 223 Q CB 2.579 30.916 28.738 -0.668 0.000 1.356 223 Q HN 0.532 nan 8.270 nan 0.000 0.418 224 D N 1.359 121.625 120.400 -0.223 0.000 2.788 224 D HA 0.277 4.893 4.640 -0.041 0.000 0.247 224 D C -1.994 174.380 176.300 0.123 0.000 1.236 224 D CA -0.279 53.633 54.000 -0.146 0.000 0.898 224 D CB 1.120 41.880 40.800 -0.066 0.000 1.401 224 D HN 0.434 nan 8.370 nan 0.000 0.549 225 Y N 3.663 123.956 120.300 -0.012 0.000 2.364 225 Y HA 0.459 4.984 4.550 -0.043 0.000 0.340 225 Y C -0.917 174.891 175.900 -0.153 0.000 0.975 225 Y CA -0.475 57.575 58.100 -0.082 0.000 1.089 225 Y CB 1.174 39.463 38.460 -0.286 0.000 1.192 225 Y HN 0.422 nan 8.280 nan 0.000 0.454 226 Q N 5.531 124.732 119.800 -0.998 0.000 2.456 226 Q HA 0.662 4.977 4.340 -0.041 0.000 0.284 226 Q C -3.145 172.213 176.000 -1.071 0.000 1.061 226 Q CA -2.732 52.473 55.803 -0.996 0.000 0.799 226 Q CB 2.632 31.061 28.738 -0.516 0.000 1.445 226 Q HN 0.364 nan 8.270 nan 0.000 0.411 227 P HA 0.043 nan 4.420 nan 0.000 0.268 227 P C -0.604 176.611 177.300 -0.142 0.000 1.204 227 P CA -0.095 62.868 63.100 -0.228 0.000 0.768 227 P CB 0.523 32.197 31.700 -0.045 0.000 0.842 228 K N 1.165 121.533 120.400 -0.053 0.000 2.402 228 K HA 0.081 4.376 4.320 -0.041 0.000 0.204 228 K C 0.383 177.035 176.600 0.088 0.000 1.056 228 K CA 0.010 56.318 56.287 0.035 0.000 1.069 228 K CB 0.414 32.923 32.500 0.015 0.000 0.888 228 K HN 0.612 nan 8.250 nan 0.000 0.546 229 D N 0.479 120.919 120.400 0.066 0.000 2.361 229 D HA -0.001 4.614 4.640 -0.041 0.000 0.239 229 D C 0.915 177.288 176.300 0.123 0.000 1.200 229 D CA 0.067 54.112 54.000 0.076 0.000 0.915 229 D CB 1.088 41.919 40.800 0.053 0.000 1.170 229 D HN -0.075 nan 8.370 nan 0.000 0.444 230 A N 1.142 124.025 122.820 0.106 0.000 1.969 230 A HA 0.001 4.297 4.320 -0.041 0.000 0.218 230 A C 2.153 179.832 177.584 0.159 0.000 1.169 230 A CA 1.679 53.794 52.037 0.131 0.000 0.635 230 A CB -1.157 17.882 19.000 0.066 0.000 0.810 230 A HN 0.745 nan 8.150 nan 0.000 0.445 231 G N 0.111 108.973 108.800 0.104 0.000 2.498 231 G HA2 -0.139 3.796 3.960 -0.041 0.000 0.219 231 G HA3 -0.139 3.796 3.960 -0.041 0.000 0.219 231 G C 1.701 176.631 174.900 0.051 0.000 1.119 231 G CA 1.396 46.549 45.100 0.087 0.000 0.766 231 G HN 0.841 nan 8.290 nan 0.000 0.552 232 S N -1.290 114.429 115.700 0.031 0.000 2.515 232 S HA 0.004 4.450 4.470 -0.041 0.000 0.231 232 S C 0.272 174.750 174.600 -0.204 0.000 0.987 232 S CA -0.137 57.969 58.200 -0.157 0.000 0.936 232 S CB -0.220 62.876 63.200 -0.174 0.000 0.766 232 S HN 0.361 nan 8.310 nan 0.000 0.528 233 W N 1.620 122.953 121.300 0.055 0.000 2.363 233 W HA 0.564 5.201 4.660 -0.038 0.000 0.314 233 W C -0.558 176.001 176.519 0.067 0.000 0.994 233 W CA -1.699 55.692 57.345 0.077 0.000 1.449 233 W CB 0.074 29.554 29.460 0.033 0.000 1.248 233 W HN 0.075 nan 8.180 nan 0.000 0.409 234 F N 3.935 123.945 119.950 0.099 0.000 2.456 234 F HA 0.316 4.818 4.527 -0.040 0.000 0.358 234 F C 0.288 176.220 175.800 0.220 0.000 1.095 234 F CA -0.067 57.994 58.000 0.103 0.000 1.216 234 F CB 0.614 39.630 39.000 0.026 0.000 1.125 234 F HN 0.351 nan 8.300 nan 0.000 0.549 235 E N 4.490 124.274 120.200 -0.692 0.000 2.287 235 E HA 0.192 4.518 4.350 -0.041 0.000 0.274 235 E C -1.393 174.822 176.600 -0.642 0.000 0.896 235 E CA -0.570 55.591 56.400 -0.398 0.000 0.788 235 E CB 1.011 30.614 29.700 -0.162 0.000 1.244 235 E HN 0.676 nan 8.360 nan 0.000 0.408 236 D N 3.308 123.463 120.400 -0.409 0.000 2.540 236 D HA 0.220 4.835 4.640 -0.041 0.000 0.229 236 D C 1.046 177.260 176.300 -0.142 0.000 1.250 236 D CA 0.409 54.267 54.000 -0.235 0.000 0.817 236 D CB 0.778 41.535 40.800 -0.071 0.000 1.060 236 D HN 0.731 nan 8.370 nan 0.000 0.508 237 G N -0.033 108.671 108.800 -0.159 0.000 2.254 237 G HA2 -0.252 3.683 3.960 -0.041 0.000 0.225 237 G HA3 -0.252 3.683 3.960 -0.041 0.000 0.225 237 G C 0.486 175.248 174.900 -0.230 0.000 1.003 237 G CA 0.102 45.113 45.100 -0.147 0.000 0.622 237 G HN 0.423 nan 8.290 nan 0.000 0.507 238 T N 1.507 115.826 114.554 -0.393 0.000 2.928 238 T HA 0.412 4.737 4.350 -0.041 0.000 0.305 238 T C 0.550 174.791 174.700 -0.765 0.000 1.035 238 T CA 0.270 61.976 62.100 -0.657 0.000 1.145 238 T CB 2.098 70.246 68.868 -1.199 0.000 0.963 238 T HN 0.513 nan 8.240 nan 0.000 0.545 239 V N 4.901 124.540 119.914 -0.458 0.000 2.334 239 V HA 0.094 4.189 4.120 -0.041 0.000 0.267 239 V C 0.532 176.508 176.094 -0.197 0.000 1.040 239 V CA -0.617 61.525 62.300 -0.262 0.000 0.866 239 V CB 0.286 32.069 31.823 -0.067 0.000 1.019 239 V HN 1.013 nan 8.190 nan 0.000 0.468 240 W N 2.786 124.183 121.300 0.161 0.000 2.364 240 W HA -0.163 4.473 4.660 -0.039 0.000 0.281 240 W C 2.197 178.858 176.519 0.237 0.000 1.219 240 W CA 1.172 58.657 57.345 0.234 0.000 1.220 240 W CB -0.241 29.358 29.460 0.230 0.000 1.127 240 W HN 0.761 nan 8.180 nan 0.000 0.556 241 N N 0.789 119.665 118.700 0.293 0.000 2.515 241 N HA -0.074 4.641 4.740 -0.041 0.000 0.185 241 N C 1.261 176.837 175.510 0.110 0.000 1.109 241 N CA 0.620 53.778 53.050 0.180 0.000 0.903 241 N CB -0.310 38.254 38.487 0.128 0.000 0.969 241 N HN 0.253 nan 8.380 nan 0.000 0.450 242 K N -0.169 120.301 120.400 0.117 0.000 2.167 242 K HA 0.095 4.390 4.320 -0.041 0.000 0.203 242 K C 0.150 176.782 176.600 0.052 0.000 1.052 242 K CA 0.782 57.113 56.287 0.072 0.000 0.956 242 K CB 0.239 32.776 32.500 0.061 0.000 0.735 242 K HN 0.264 nan 8.250 nan 0.000 0.451 243 E N -0.393 119.841 120.200 0.057 0.000 2.429 243 E HA 0.229 4.555 4.350 -0.041 0.000 0.276 243 E C -0.964 175.547 176.600 -0.148 0.000 0.953 243 E CA -0.802 55.567 56.400 -0.052 0.000 0.787 243 E CB 0.955 30.570 29.700 -0.142 0.000 1.307 243 E HN -0.128 nan 8.360 nan 0.000 0.458 244 F N 1.737 121.593 119.950 -0.155 0.000 2.538 244 F HA 0.123 4.625 4.527 -0.042 0.000 0.371 244 F C 1.159 176.734 175.800 -0.374 0.000 1.087 244 F CA 0.708 58.626 58.000 -0.137 0.000 1.250 244 F CB 0.434 39.354 39.000 -0.133 0.000 1.110 244 F HN 0.117 nan 8.300 nan 0.000 0.570 245 H N 2.333 121.523 119.070 0.199 0.000 2.834 245 H HA 0.489 5.020 4.556 -0.042 0.000 0.369 245 H C -0.443 174.701 175.328 -0.307 0.000 1.174 245 H CA -1.034 54.972 56.048 -0.071 0.000 1.165 245 H CB 1.754 31.419 29.762 -0.163 0.000 1.820 245 H HN 0.424 nan 8.280 nan 0.000 0.558 246 R N 1.263 121.613 120.500 -0.250 0.000 2.265 246 R HA 0.343 4.659 4.340 -0.041 0.000 0.319 246 R C -1.032 175.030 176.300 -0.397 0.000 1.006 246 R CA -0.441 55.537 56.100 -0.204 0.000 0.880 246 R CB 0.638 30.959 30.300 0.035 0.000 1.077 246 R HN 0.245 nan 8.270 nan 0.000 0.454 247 F N 0.727 120.744 119.950 0.112 0.000 2.477 247 F HA 0.540 5.042 4.527 -0.042 0.000 0.335 247 F C 0.722 176.581 175.800 0.098 0.000 1.130 247 F CA -0.692 57.358 58.000 0.084 0.000 0.948 247 F CB 2.346 41.367 39.000 0.034 0.000 1.154 247 F HN 0.544 nan 8.300 nan 0.000 0.439 248 G N 1.167 110.127 108.800 0.266 0.000 2.619 248 G HA2 0.645 4.581 3.960 -0.041 0.000 0.296 248 G HA3 0.645 4.581 3.960 -0.041 0.000 0.296 248 G C -2.206 172.771 174.900 0.128 0.000 1.334 248 G CA -1.057 44.093 45.100 0.082 0.000 0.934 248 G HN 0.560 nan 8.290 nan 0.000 0.476 249 V N 0.848 120.714 119.914 -0.079 0.000 2.638 249 V HA 0.585 4.680 4.120 -0.041 0.000 0.306 249 V C -1.667 174.550 176.094 0.205 0.000 1.052 249 V CA -0.994 61.307 62.300 0.002 0.000 0.885 249 V CB 1.789 33.497 31.823 -0.191 0.000 0.999 249 V HN 0.736 nan 8.190 nan 0.000 0.424 250 Y N 7.269 127.766 120.300 0.327 0.000 2.535 250 Y HA 0.353 4.878 4.550 -0.043 0.000 0.349 250 Y C -0.547 175.570 175.900 0.361 0.000 0.992 250 Y CA -1.863 56.502 58.100 0.442 0.000 1.248 250 Y CB 0.751 39.532 38.460 0.534 0.000 1.124 250 Y HN 0.826 nan 8.280 nan 0.000 0.520 251 W N 8.954 130.391 121.300 0.228 0.000 2.290 251 W HA 0.292 4.920 4.660 -0.054 0.000 0.408 251 W C 1.020 177.524 176.519 -0.025 0.000 0.966 251 W CA -0.912 56.460 57.345 0.045 0.000 1.579 251 W CB 0.029 29.552 29.460 0.106 0.000 1.662 251 W HN 0.758 nan 8.180 nan 0.000 0.341 252 R N 2.277 122.660 120.500 -0.195 0.000 2.075 252 R HA -0.004 4.312 4.340 -0.041 0.000 0.226 252 R C -0.244 175.963 176.300 -0.155 0.000 1.114 252 R CA 1.973 57.767 56.100 -0.510 0.000 0.972 252 R CB 0.262 30.105 30.300 -0.761 0.000 0.869 252 R HN 0.534 nan 8.270 nan 0.000 0.437 253 D N -3.754 116.556 120.400 -0.151 0.000 2.692 253 D HA 0.183 4.798 4.640 -0.041 0.000 0.303 253 D C -2.422 173.612 176.300 -0.444 0.000 1.278 253 D CA -1.422 52.304 54.000 -0.456 0.000 0.852 253 D CB 1.250 41.911 40.800 -0.232 0.000 1.375 253 D HN -0.310 nan 8.370 nan 0.000 0.453 254 P HA 0.056 nan 4.420 nan 0.000 0.231 254 P C -0.272 176.587 177.300 -0.736 0.000 1.158 254 P CA 0.884 63.588 63.100 -0.660 0.000 0.763 254 P CB -0.024 31.168 31.700 -0.847 0.000 0.805 255 W N -2.700 118.568 121.300 -0.053 0.000 2.467 255 W HA 0.240 4.880 4.660 -0.034 0.000 0.369 255 W C 0.522 177.054 176.519 0.021 0.000 0.938 255 W CA -0.254 57.074 57.345 -0.028 0.000 1.845 255 W CB 0.485 29.925 29.460 -0.033 0.000 1.167 255 W HN -0.079 nan 8.180 nan 0.000 0.558 256 H N 1.137 120.237 119.070 0.050 0.000 3.149 256 H HA 0.407 4.938 4.556 -0.042 0.000 0.334 256 H C -1.484 173.818 175.328 -0.042 0.000 1.000 256 H CA -0.325 55.726 56.048 0.006 0.000 1.415 256 H CB 0.714 30.471 29.762 -0.009 0.000 1.819 256 H HN -0.104 nan 8.280 nan 0.000 0.486 257 L N 3.840 124.906 121.223 -0.263 0.000 2.362 257 L HA 0.504 4.819 4.340 -0.041 0.000 0.271 257 L C -0.263 176.436 176.870 -0.287 0.000 1.002 257 L CA -0.762 53.933 54.840 -0.241 0.000 0.818 257 L CB 2.605 44.454 42.059 -0.351 0.000 1.298 257 L HN 0.515 nan 8.230 nan 0.000 0.420 258 E N 1.588 121.704 120.200 -0.140 0.000 2.224 258 E HA 0.440 4.766 4.350 -0.041 0.000 0.265 258 E C -1.785 174.732 176.600 -0.138 0.000 0.878 258 E CA -0.639 55.732 56.400 -0.049 0.000 0.759 258 E CB 2.297 32.166 29.700 0.282 0.000 1.164 258 E HN 0.318 nan 8.360 nan 0.000 0.414 259 Y N 1.620 121.838 120.300 -0.137 0.000 2.341 259 Y HA 0.363 4.888 4.550 -0.041 0.000 0.337 259 Y C -0.753 174.985 175.900 -0.270 0.000 1.014 259 Y CA -0.592 57.456 58.100 -0.086 0.000 1.111 259 Y CB 0.912 39.295 38.460 -0.129 0.000 1.194 259 Y HN 0.449 nan 8.280 nan 0.000 0.462 260 Y N 3.529 123.939 120.300 0.182 0.000 2.350 260 Y HA 0.592 5.117 4.550 -0.042 0.000 0.338 260 Y C -0.499 175.427 175.900 0.042 0.000 0.961 260 Y CA -1.004 57.163 58.100 0.111 0.000 1.100 260 Y CB 1.403 39.976 38.460 0.188 0.000 1.179 260 Y HN 0.402 nan 8.280 nan 0.000 0.454 261 I N 3.672 124.263 120.570 0.035 0.000 2.406 261 I HA 0.237 4.383 4.170 -0.041 0.000 0.290 261 I C -0.622 175.499 176.117 0.006 0.000 0.999 261 I CA -0.681 60.568 61.300 -0.085 0.000 1.124 261 I CB 1.538 39.379 38.000 -0.266 0.000 1.289 261 I HN 0.676 nan 8.210 nan 0.000 0.441 262 D N 5.415 125.820 120.400 0.008 0.000 2.701 262 D HA -0.209 4.406 4.640 -0.041 0.000 0.235 262 D C 1.113 177.485 176.300 0.119 0.000 1.155 262 D CA 1.609 55.666 54.000 0.096 0.000 0.649 262 D CB -0.926 39.967 40.800 0.154 0.000 1.050 262 D HN 1.155 nan 8.370 nan 0.000 0.425 263 G N -2.329 106.555 108.800 0.141 0.000 2.179 263 G HA2 -0.294 3.641 3.960 -0.041 0.000 0.260 263 G HA3 -0.294 3.641 3.960 -0.041 0.000 0.260 263 G C 0.322 175.342 174.900 0.199 0.000 0.977 263 G CA 0.330 45.505 45.100 0.125 0.000 0.641 263 G HN 0.617 nan 8.290 nan 0.000 0.533 264 V N 1.705 121.752 119.914 0.221 0.000 2.513 264 V HA 0.546 4.641 4.120 -0.041 0.000 0.299 264 V C 0.962 177.134 176.094 0.129 0.000 1.035 264 V CA -0.996 61.416 62.300 0.186 0.000 0.889 264 V CB 1.995 33.879 31.823 0.101 0.000 0.988 264 V HN 0.321 nan 8.190 nan 0.000 0.440 265 L N 5.568 126.811 121.223 0.034 0.000 2.500 265 L HA 0.132 4.447 4.340 -0.041 0.000 0.272 265 L C 0.993 177.744 176.870 -0.199 0.000 1.149 265 L CA 0.363 54.987 54.840 -0.361 0.000 0.897 265 L CB 1.331 43.253 42.059 -0.229 0.000 1.178 265 L HN 0.804 nan 8.230 nan 0.000 0.473 266 V N 2.208 121.966 119.914 -0.261 0.000 3.635 266 V HA 0.365 4.461 4.120 -0.041 0.000 0.266 266 V C 0.568 176.615 176.094 -0.078 0.000 1.316 266 V CA -0.185 62.000 62.300 -0.191 0.000 1.060 266 V CB 0.194 31.667 31.823 -0.584 0.000 0.820 266 V HN 0.874 nan 8.190 nan 0.000 0.447 267 R N -0.377 120.071 120.500 -0.088 0.000 2.579 267 R HA 0.544 4.859 4.340 -0.041 0.000 0.260 267 R C -1.684 174.631 176.300 0.025 0.000 1.103 267 R CA -0.037 56.057 56.100 -0.011 0.000 0.942 267 R CB 2.100 32.376 30.300 -0.040 0.000 1.251 267 R HN 0.258 nan 8.270 nan 0.000 0.450 268 T N 3.081 117.635 114.554 -0.001 0.000 2.841 268 T HA 0.385 4.710 4.350 -0.041 0.000 0.285 268 T C -1.118 173.539 174.700 -0.070 0.000 0.991 268 T CA -0.503 61.563 62.100 -0.058 0.000 0.966 268 T CB 1.616 70.446 68.868 -0.063 0.000 0.962 268 T HN 0.227 nan 8.240 nan 0.000 0.438 269 V N 3.201 123.044 119.914 -0.118 0.000 2.304 269 V HA 0.640 4.736 4.120 -0.041 0.000 0.278 269 V C -0.095 175.881 176.094 -0.196 0.000 1.018 269 V CA -0.467 61.767 62.300 -0.110 0.000 0.814 269 V CB 1.182 32.965 31.823 -0.067 0.000 1.021 269 V HN 0.879 nan 8.190 nan 0.000 0.440 270 S N 3.447 119.073 115.700 -0.122 0.000 2.547 270 S HA 0.894 5.340 4.470 -0.041 0.000 0.281 270 S C -0.168 174.456 174.600 0.039 0.000 1.118 270 S CA 0.394 58.562 58.200 -0.053 0.000 0.947 270 S CB 1.527 64.710 63.200 -0.027 0.000 1.053 270 S HN 1.836 nan 8.310 nan 0.000 0.482 271 G N 3.446 112.308 108.800 0.103 0.000 2.629 271 G HA2 -0.108 3.827 3.960 -0.041 0.000 0.686 271 G HA3 -0.108 3.827 3.960 -0.041 0.000 0.686 271 G C -0.028 174.868 174.900 -0.007 0.000 1.232 271 G CA -0.235 44.868 45.100 0.005 0.000 0.803 271 G HN 0.713 nan 8.290 nan 0.000 0.638 272 K N -0.364 119.865 120.400 -0.284 0.000 2.211 272 K HA -0.024 4.271 4.320 -0.041 0.000 0.203 272 K C 1.754 178.256 176.600 -0.163 0.000 1.050 272 K CA 1.576 57.607 56.287 -0.428 0.000 0.945 272 K CB -0.017 32.011 32.500 -0.786 0.000 0.732 272 K HN 0.470 nan 8.250 nan 0.000 0.451 273 D N 0.462 120.788 120.400 -0.123 0.000 2.224 273 D HA -0.091 4.524 4.640 -0.041 0.000 0.205 273 D C 1.582 177.871 176.300 -0.018 0.000 0.965 273 D CA 0.825 54.778 54.000 -0.079 0.000 0.852 273 D CB 0.211 40.977 40.800 -0.057 0.000 0.947 273 D HN 0.204 nan 8.370 nan 0.000 0.494 274 I N -0.331 120.262 120.570 0.038 0.000 3.339 274 I HA -0.047 4.099 4.170 -0.041 0.000 0.285 274 I C 1.565 177.831 176.117 0.249 0.000 1.201 274 I CA 0.175 61.553 61.300 0.129 0.000 1.434 274 I CB 0.485 38.534 38.000 0.082 0.000 1.152 274 I HN -0.183 nan 8.210 nan 0.000 0.443 275 I N 0.538 121.239 120.570 0.218 0.000 2.333 275 I HA -0.076 4.069 4.170 -0.041 0.000 0.246 275 I C 0.357 176.690 176.117 0.360 0.000 1.106 275 I CA 1.326 62.828 61.300 0.338 0.000 1.411 275 I CB -0.566 37.649 38.000 0.358 0.000 1.082 275 I HN 0.275 nan 8.210 nan 0.000 0.420 276 D N 0.098 120.572 120.400 0.124 0.000 3.285 276 D HA 0.123 4.738 4.640 -0.041 0.000 0.273 276 D C -1.896 174.201 176.300 -0.338 0.000 1.295 276 D CA -1.111 52.782 54.000 -0.177 0.000 0.762 276 D CB 0.652 41.501 40.800 0.081 0.000 1.379 276 D HN -0.048 nan 8.370 nan 0.000 0.612 277 P HA -0.105 nan 4.420 nan 0.000 0.222 277 P C 0.743 177.889 177.300 -0.258 0.000 1.147 277 P CA 0.697 63.598 63.100 -0.332 0.000 0.790 277 P CB 0.331 31.854 31.700 -0.296 0.000 0.780 278 K N -1.529 118.576 120.400 -0.493 0.000 2.404 278 K HA 0.035 4.330 4.320 -0.041 0.000 0.194 278 K C 0.035 176.629 176.600 -0.011 0.000 1.023 278 K CA -0.101 55.972 56.287 -0.356 0.000 1.094 278 K CB -0.360 31.614 32.500 -0.877 0.000 0.841 278 K HN 0.288 nan 8.250 nan 0.000 0.523 279 H N -0.904 118.065 119.070 -0.168 0.000 2.839 279 H HA -0.156 4.375 4.556 -0.041 0.000 0.298 279 H C 0.251 175.705 175.328 0.211 0.000 1.224 279 H CA 0.189 56.259 56.048 0.037 0.000 1.144 279 H CB -1.578 28.216 29.762 0.052 0.000 1.372 279 H HN 0.193 nan 8.280 nan 0.000 0.408 280 F N 0.830 120.816 119.950 0.059 0.000 2.365 280 F HA -0.093 4.409 4.527 -0.042 0.000 0.300 280 F C 2.768 178.602 175.800 0.056 0.000 1.090 280 F CA 1.858 59.882 58.000 0.041 0.000 1.408 280 F CB -0.474 38.526 39.000 -0.001 0.000 1.060 280 F HN 0.338 nan 8.300 nan 0.000 0.534 281 T N -3.291 111.404 114.554 0.233 0.000 3.122 281 T HA 0.105 4.430 4.350 -0.041 0.000 0.250 281 T C 0.580 175.371 174.700 0.152 0.000 1.067 281 T CA -0.377 61.817 62.100 0.157 0.000 0.966 281 T CB -0.630 68.290 68.868 0.088 0.000 1.002 281 T HN -0.179 nan 8.240 nan 0.000 0.542 282 N N 3.260 122.070 118.700 0.183 0.000 2.293 282 N HA 0.018 4.733 4.740 -0.041 0.000 0.253 282 N C 1.634 177.221 175.510 0.128 0.000 1.248 282 N CA 0.740 53.893 53.050 0.171 0.000 0.845 282 N CB 1.371 39.977 38.487 0.199 0.000 1.073 282 N HN 0.560 nan 8.380 nan 0.000 0.464 283 T N -2.106 112.515 114.554 0.111 0.000 2.904 283 T HA -0.044 4.282 4.350 -0.041 0.000 0.267 283 T C 0.708 175.454 174.700 0.075 0.000 1.059 283 T CA 0.766 62.918 62.100 0.087 0.000 1.137 283 T CB -0.262 68.653 68.868 0.079 0.000 0.879 283 T HN 0.525 nan 8.240 nan 0.000 0.467 284 T N 0.510 115.111 114.554 0.078 0.000 2.824 284 T HA 0.493 4.819 4.350 -0.041 0.000 0.282 284 T C -0.901 173.840 174.700 0.068 0.000 0.993 284 T CA -0.638 61.500 62.100 0.064 0.000 0.967 284 T CB 1.612 70.512 68.868 0.052 0.000 0.960 284 T HN 0.122 nan 8.240 nan 0.000 0.441 285 D N 2.087 122.520 120.400 0.056 0.000 3.133 285 D HA -0.091 4.525 4.640 -0.041 0.000 0.239 285 D C -2.642 173.703 176.300 0.074 0.000 1.136 285 D CA -0.204 53.827 54.000 0.051 0.000 0.898 285 D CB -0.564 40.259 40.800 0.037 0.000 0.959 285 D HN 0.394 nan 8.370 nan 0.000 0.415 286 P HA 0.371 nan 4.420 nan 0.000 0.268 286 P C 1.126 178.505 177.300 0.131 0.000 1.204 286 P CA 1.074 64.245 63.100 0.118 0.000 0.768 286 P CB 0.954 32.697 31.700 0.071 0.000 0.842 287 G N 1.968 110.912 108.800 0.240 0.000 2.195 287 G HA2 -0.234 3.702 3.960 -0.041 0.000 0.246 287 G HA3 -0.234 3.702 3.960 -0.041 0.000 0.246 287 G C 0.320 175.283 174.900 0.105 0.000 0.984 287 G CA -0.296 44.958 45.100 0.256 0.000 0.633 287 G HN 0.660 nan 8.290 nan 0.000 0.525 288 N N 1.312 120.034 118.700 0.036 0.000 2.437 288 N HA 0.433 5.148 4.740 -0.041 0.000 0.243 288 N C 1.563 176.896 175.510 -0.294 0.000 1.041 288 N CA 0.600 53.607 53.050 -0.070 0.000 0.940 288 N CB 1.032 39.501 38.487 -0.030 0.000 1.133 288 N HN 0.353 nan 8.380 nan 0.000 0.506 289 T N -0.050 114.254 114.554 -0.418 0.000 3.100 289 T HA 0.101 4.426 4.350 -0.041 0.000 0.253 289 T C 0.942 175.326 174.700 -0.526 0.000 1.118 289 T CA 0.583 62.142 62.100 -0.902 0.000 1.058 289 T CB -0.026 68.580 68.868 -0.436 0.000 0.953 289 T HN 0.486 nan 8.240 nan 0.000 0.515 290 E N 0.158 120.200 120.200 -0.262 0.000 2.299 290 E HA 0.134 4.460 4.350 -0.041 0.000 0.193 290 E C -0.095 176.455 176.600 -0.083 0.000 0.998 290 E CA 0.182 56.505 56.400 -0.128 0.000 0.851 290 E CB 0.234 29.889 29.700 -0.076 0.000 0.795 290 E HN 0.413 nan 8.360 nan 0.000 0.492 291 I N 1.512 122.026 120.570 -0.094 0.000 2.354 291 I HA 0.150 4.296 4.170 -0.041 0.000 0.292 291 I C -0.408 175.768 176.117 0.098 0.000 0.989 291 I CA -0.857 60.443 61.300 0.001 0.000 1.188 291 I CB 1.389 39.399 38.000 0.016 0.000 1.342 291 I HN -0.185 nan 8.210 nan 0.000 0.457 292 D N 4.591 125.080 120.400 0.148 0.000 2.477 292 D HA 0.265 4.881 4.640 -0.041 0.000 0.239 292 D C 0.482 176.867 176.300 0.141 0.000 1.102 292 D CA -0.121 54.012 54.000 0.221 0.000 0.901 292 D CB 0.699 41.600 40.800 0.168 0.000 1.026 292 D HN 0.583 nan 8.370 nan 0.000 0.515 293 T N -0.112 114.538 114.554 0.162 0.000 3.266 293 T HA 0.314 4.640 4.350 -0.041 0.000 0.278 293 T C 0.837 175.628 174.700 0.152 0.000 1.010 293 T CA -0.637 61.541 62.100 0.131 0.000 0.909 293 T CB -0.060 68.874 68.868 0.110 0.000 1.122 293 T HN 0.084 nan 8.240 nan 0.000 0.536 294 R N 1.603 122.202 120.500 0.166 0.000 2.640 294 R HA 0.226 4.541 4.340 -0.041 0.000 0.270 294 R C 1.722 178.192 176.300 0.282 0.000 1.024 294 R CA 0.738 56.970 56.100 0.220 0.000 1.085 294 R CB 0.447 30.899 30.300 0.253 0.000 0.963 294 R HN 0.509 nan 8.270 nan 0.000 0.426 295 T N -0.627 114.029 114.554 0.169 0.000 3.037 295 T HA 0.195 4.520 4.350 -0.041 0.000 0.252 295 T C 1.187 175.745 174.700 -0.237 0.000 1.073 295 T CA 0.197 62.334 62.100 0.062 0.000 1.091 295 T CB 0.172 69.065 68.868 0.041 0.000 0.935 295 T HN 0.844 nan 8.240 nan 0.000 0.488 296 G N 2.130 110.633 108.800 -0.496 0.000 2.575 296 G HA2 -0.215 3.721 3.960 -0.041 0.000 0.267 296 G HA3 -0.215 3.721 3.960 -0.041 0.000 0.267 296 G C -0.320 174.279 174.900 -0.502 0.000 1.264 296 G CA -0.171 44.226 45.100 -1.172 0.000 0.935 296 G HN 0.687 nan 8.290 nan 0.000 0.568 297 L N 2.682 123.634 121.223 -0.452 0.000 2.399 297 L HA 0.265 4.580 4.340 -0.041 0.000 0.257 297 L C 1.671 178.628 176.870 0.145 0.000 1.236 297 L CA 0.179 54.973 54.840 -0.076 0.000 1.144 297 L CB -0.155 41.859 42.059 -0.074 0.000 1.379 297 L HN 0.706 nan 8.230 nan 0.000 0.414 298 N N 1.025 119.806 118.700 0.136 0.000 2.348 298 N HA -0.022 4.693 4.740 -0.041 0.000 0.183 298 N C 0.328 176.082 175.510 0.406 0.000 1.094 298 N CA -0.180 53.038 53.050 0.279 0.000 0.885 298 N CB 0.545 39.102 38.487 0.118 0.000 1.065 298 N HN 0.345 nan 8.380 nan 0.000 0.472 299 K N 2.111 122.709 120.400 0.330 0.000 2.249 299 K HA 0.068 4.363 4.320 -0.041 0.000 0.280 299 K C 0.251 177.061 176.600 0.350 0.000 1.033 299 K CA -0.448 55.994 56.287 0.259 0.000 0.946 299 K CB 1.255 33.867 32.500 0.188 0.000 1.005 299 K HN 0.330 nan 8.250 nan 0.000 0.469 300 E N 3.628 123.958 120.200 0.216 0.000 2.436 300 E HA 0.021 4.346 4.350 -0.041 0.000 0.262 300 E C -0.580 176.162 176.600 0.237 0.000 1.063 300 E CA 0.296 56.820 56.400 0.207 0.000 0.944 300 E CB 0.632 30.366 29.700 0.057 0.000 0.950 300 E HN 0.353 nan 8.360 nan 0.000 0.444 301 M N 1.753 121.511 119.600 0.263 0.000 2.501 301 M HA 0.275 4.731 4.480 -0.041 0.000 0.293 301 M C -1.142 175.217 176.300 0.099 0.000 1.192 301 M CA -1.048 54.361 55.300 0.181 0.000 0.886 301 M CB 2.346 35.048 32.600 0.170 0.000 1.710 301 M HN 0.464 nan 8.290 nan 0.000 0.457 302 D N 2.563 122.989 120.400 0.044 0.000 2.345 302 D HA 0.352 4.967 4.640 -0.041 0.000 0.247 302 D C -0.385 175.879 176.300 -0.060 0.000 1.108 302 D CA 0.166 54.159 54.000 -0.012 0.000 0.894 302 D CB 1.270 42.064 40.800 -0.010 0.000 1.203 302 D HN 0.430 nan 8.370 nan 0.000 0.430 303 I N 2.479 123.035 120.570 -0.024 0.000 2.371 303 I HA 0.237 4.383 4.170 -0.041 0.000 0.290 303 I C 0.293 176.396 176.117 -0.024 0.000 1.028 303 I CA -0.266 61.044 61.300 0.016 0.000 1.345 303 I CB 0.564 38.659 38.000 0.159 0.000 1.407 303 I HN 0.062 nan 8.210 nan 0.000 0.501 304 I N 7.339 127.765 120.570 -0.240 0.000 2.498 304 I HA 0.462 4.607 4.170 -0.041 0.000 0.290 304 I C -0.579 175.455 176.117 -0.138 0.000 1.032 304 I CA -0.437 60.647 61.300 -0.360 0.000 1.073 304 I CB 2.200 39.595 38.000 -1.008 0.000 1.251 304 I HN 0.388 nan 8.210 nan 0.000 0.426 305 I N 6.319 126.887 120.570 -0.002 0.000 2.447 305 I HA 0.443 4.588 4.170 -0.041 0.000 0.287 305 I C -0.787 175.404 176.117 0.123 0.000 1.023 305 I CA -0.383 60.992 61.300 0.125 0.000 1.083 305 I CB 1.639 39.640 38.000 0.003 0.000 1.245 305 I HN 0.696 nan 8.210 nan 0.000 0.434 306 N N 3.164 122.023 118.700 0.265 0.000 3.039 306 N HA 0.568 5.284 4.740 -0.041 0.000 0.257 306 N C -0.982 174.637 175.510 0.182 0.000 1.497 306 N CA -0.710 52.447 53.050 0.178 0.000 0.861 306 N CB 1.577 40.102 38.487 0.062 0.000 1.479 306 N HN 0.432 nan 8.380 nan 0.000 0.547 307 T N -3.300 111.355 114.554 0.168 0.000 2.924 307 T HA 0.780 5.105 4.350 -0.041 0.000 0.291 307 T C -0.912 173.891 174.700 0.171 0.000 1.045 307 T CA -0.642 61.491 62.100 0.054 0.000 1.015 307 T CB 1.839 70.709 68.868 0.004 0.000 1.103 307 T HN 0.573 nan 8.240 nan 0.000 0.496 308 E N 0.362 120.584 120.200 0.035 0.000 2.321 308 E HA 0.315 4.641 4.350 -0.041 0.000 0.278 308 E C -1.880 174.686 176.600 -0.056 0.000 0.902 308 E CA -0.724 55.676 56.400 0.001 0.000 0.758 308 E CB 2.386 32.107 29.700 0.035 0.000 1.213 308 E HN 0.828 nan 8.360 nan 0.000 0.426 309 D N 2.211 122.535 120.400 -0.126 0.000 2.316 309 D HA 0.086 4.701 4.640 -0.041 0.000 0.245 309 D C -0.884 175.355 176.300 -0.102 0.000 1.171 309 D CA 0.079 54.010 54.000 -0.115 0.000 0.856 309 D CB 0.695 41.405 40.800 -0.150 0.000 1.090 309 D HN 0.163 nan 8.370 nan 0.000 0.476 310 Q N 2.197 121.975 119.800 -0.036 0.000 2.245 310 Q HA 0.252 4.567 4.340 -0.041 0.000 0.256 310 Q C 1.054 177.055 176.000 0.002 0.000 0.942 310 Q CA -0.683 55.157 55.803 0.061 0.000 0.896 310 Q CB 1.752 30.673 28.738 0.306 0.000 1.272 310 Q HN 0.493 nan 8.270 nan 0.000 0.442 311 T N 1.385 115.988 114.554 0.081 0.000 2.759 311 T HA -0.159 4.166 4.350 -0.041 0.000 0.269 311 T C 1.298 176.047 174.700 0.081 0.000 1.042 311 T CA 1.567 63.699 62.100 0.054 0.000 1.140 311 T CB -0.165 68.752 68.868 0.082 0.000 0.864 311 T HN 0.791 nan 8.240 nan 0.000 0.455 312 W N 2.512 123.802 121.300 -0.017 0.000 2.538 312 W HA 0.025 4.660 4.660 -0.042 0.000 0.254 312 W C 1.319 177.819 176.519 -0.032 0.000 1.249 312 W CA 0.275 57.611 57.345 -0.016 0.000 1.253 312 W CB -0.713 28.749 29.460 0.004 0.000 1.130 312 W HN 0.282 nan 8.180 nan 0.000 0.618 313 R N 0.710 120.833 120.500 -0.628 0.000 2.121 313 R HA -0.010 4.306 4.340 -0.041 0.000 0.206 313 R C 2.616 178.722 176.300 -0.323 0.000 1.094 313 R CA 1.401 57.121 56.100 -0.634 0.000 1.055 313 R CB -0.629 29.226 30.300 -0.743 0.000 0.964 313 R HN 0.143 nan 8.270 nan 0.000 0.473 314 S N 0.544 116.107 115.700 -0.230 0.000 2.446 314 S HA 0.019 4.464 4.470 -0.041 0.000 0.225 314 S C 0.856 175.377 174.600 -0.133 0.000 1.016 314 S CA 0.027 58.127 58.200 -0.166 0.000 0.943 314 S CB 0.238 63.356 63.200 -0.136 0.000 0.786 314 S HN 0.123 nan 8.310 nan 0.000 0.508 315 S N 2.846 118.484 115.700 -0.104 0.000 2.259 315 S HA 0.485 4.930 4.470 -0.041 0.000 0.181 315 S C -2.947 171.627 174.600 -0.043 0.000 1.589 315 S CA -1.321 56.835 58.200 -0.074 0.000 1.234 315 S CB 0.996 64.165 63.200 -0.050 0.000 1.119 315 S HN 0.279 nan 8.310 nan 0.000 0.458 316 P HA 0.236 nan 4.420 nan 0.000 0.270 316 P C 1.053 178.362 177.300 0.015 0.000 1.223 316 P CA -0.296 62.798 63.100 -0.010 0.000 0.785 316 P CB 0.744 32.407 31.700 -0.062 0.000 0.923 317 A N 2.752 125.608 122.820 0.060 0.000 1.892 317 A HA -0.232 4.063 4.320 -0.041 0.000 0.218 317 A C 2.274 179.868 177.584 0.017 0.000 1.188 317 A CA 2.727 54.792 52.037 0.046 0.000 0.631 317 A CB -1.888 17.152 19.000 0.067 0.000 0.822 317 A HN 0.690 nan 8.150 nan 0.000 0.447 318 S N -1.286 114.419 115.700 0.009 0.000 2.465 318 S HA 0.190 4.635 4.470 -0.041 0.000 0.241 318 S C 1.662 176.245 174.600 -0.029 0.000 1.000 318 S CA 1.402 59.595 58.200 -0.012 0.000 0.964 318 S CB -0.990 62.197 63.200 -0.022 0.000 0.763 318 S HN 2.122 nan 8.310 nan 0.000 0.512 319 G N 0.579 109.358 108.800 -0.035 0.000 2.166 319 G HA2 -0.249 3.686 3.960 -0.041 0.000 0.260 319 G HA3 -0.249 3.686 3.960 -0.041 0.000 0.260 319 G C -0.079 174.781 174.900 -0.067 0.000 0.986 319 G CA 0.614 45.686 45.100 -0.047 0.000 0.683 319 G HN 0.602 nan 8.290 nan 0.000 0.527 320 L N -0.587 120.585 121.223 -0.085 0.000 2.309 320 L HA 0.461 4.776 4.340 -0.041 0.000 0.282 320 L C 1.537 178.316 176.870 -0.151 0.000 1.036 320 L CA -0.849 53.928 54.840 -0.104 0.000 0.806 320 L CB 1.545 43.544 42.059 -0.099 0.000 1.220 320 L HN 0.098 nan 8.230 nan 0.000 0.429 321 Q N 1.409 121.125 119.800 -0.141 0.000 2.170 321 Q HA -0.154 4.161 4.340 -0.041 0.000 0.203 321 Q C 1.966 177.826 176.000 -0.233 0.000 0.976 321 Q CA 1.926 57.626 55.803 -0.171 0.000 0.858 321 Q CB 0.076 28.741 28.738 -0.122 0.000 0.907 321 Q HN 0.813 nan 8.270 nan 0.000 0.433 322 S N -1.402 114.176 115.700 -0.203 0.000 2.515 322 S HA -0.021 4.424 4.470 -0.041 0.000 0.231 322 S C 0.874 175.267 174.600 -0.345 0.000 0.987 322 S CA 0.931 58.997 58.200 -0.224 0.000 0.936 322 S CB -0.228 62.889 63.200 -0.138 0.000 0.766 322 S HN 0.518 nan 8.310 nan 0.000 0.528 323 N N 0.367 118.831 118.700 -0.392 0.000 2.204 323 N HA 0.142 4.857 4.740 -0.041 0.000 0.219 323 N C -0.976 174.043 175.510 -0.819 0.000 1.151 323 N CA -0.085 52.651 53.050 -0.525 0.000 0.867 323 N CB 0.849 39.218 38.487 -0.196 0.000 1.043 323 N HN 0.161 nan 8.380 nan 0.000 0.516 324 T N 1.003 115.098 114.554 -0.766 0.000 2.738 324 T HA 0.220 4.546 4.350 -0.041 0.000 0.298 324 T C -0.990 173.304 174.700 -0.676 0.000 0.962 324 T CA -0.060 61.697 62.100 -0.571 0.000 0.972 324 T CB 0.064 68.740 68.868 -0.321 0.000 0.928 324 T HN 0.062 nan 8.240 nan 0.000 0.474 325 Y N 1.974 122.129 120.300 -0.241 0.000 2.712 325 Y HA 0.565 5.090 4.550 -0.041 0.000 0.328 325 Y C 0.698 176.468 175.900 -0.218 0.000 0.995 325 Y CA -0.838 57.138 58.100 -0.206 0.000 1.283 325 Y CB 1.375 39.693 38.460 -0.237 0.000 1.092 325 Y HN 0.521 nan 8.280 nan 0.000 0.519 326 T N 3.232 117.752 114.554 -0.056 0.000 2.894 326 T HA 0.519 4.844 4.350 -0.041 0.000 0.309 326 T C -3.102 171.567 174.700 -0.052 0.000 1.208 326 T CA -2.352 59.704 62.100 -0.073 0.000 1.016 326 T CB 1.655 70.461 68.868 -0.105 0.000 1.192 326 T HN 0.057 nan 8.240 nan 0.000 0.491 327 P HA 0.252 nan 4.420 nan 0.000 0.271 327 P C -0.122 177.164 177.300 -0.023 0.000 1.216 327 P CA -0.162 62.923 63.100 -0.026 0.000 0.776 327 P CB 0.410 32.096 31.700 -0.023 0.000 0.881 328 T N -1.351 113.200 114.554 -0.006 0.000 2.824 328 T HA 0.184 4.510 4.350 -0.041 0.000 0.277 328 T C 0.861 175.562 174.700 0.002 0.000 0.975 328 T CA -0.373 61.725 62.100 -0.004 0.000 0.966 328 T CB 0.490 69.364 68.868 0.010 0.000 1.054 328 T HN 0.174 nan 8.240 nan 0.000 0.533 329 D N 0.218 120.618 120.400 0.001 0.000 2.144 329 D HA -0.104 4.512 4.640 -0.041 0.000 0.199 329 D C 1.987 178.296 176.300 0.014 0.000 0.984 329 D CA 1.158 55.161 54.000 0.005 0.000 0.834 329 D CB -0.509 40.292 40.800 0.002 0.000 0.955 329 D HN 0.688 nan 8.370 nan 0.000 0.465 330 N N 1.077 119.787 118.700 0.016 0.000 2.069 330 N HA -0.181 4.534 4.740 -0.041 0.000 0.191 330 N C 1.464 176.990 175.510 0.027 0.000 1.031 330 N CA 1.472 54.534 53.050 0.021 0.000 0.852 330 N CB 0.004 38.505 38.487 0.022 0.000 1.018 330 N HN 0.202 nan 8.380 nan 0.000 0.423 331 E N -0.256 119.963 120.200 0.032 0.000 2.072 331 E HA -0.086 4.240 4.350 -0.041 0.000 0.191 331 E C 1.987 178.609 176.600 0.036 0.000 0.985 331 E CA 0.830 57.252 56.400 0.037 0.000 0.801 331 E CB -0.144 29.580 29.700 0.039 0.000 0.750 331 E HN 0.398 nan 8.360 nan 0.000 0.452 332 L N 1.272 122.515 121.223 0.032 0.000 2.265 332 L HA -0.145 4.170 4.340 -0.041 0.000 0.215 332 L C 2.578 179.483 176.870 0.059 0.000 1.117 332 L CA 1.002 55.868 54.840 0.045 0.000 0.782 332 L CB -0.494 41.583 42.059 0.031 0.000 0.914 332 L HN 0.194 nan 8.230 nan 0.000 0.441 333 S N -0.998 114.729 115.700 0.045 0.000 2.447 333 S HA -0.131 4.315 4.470 -0.041 0.000 0.233 333 S C 1.116 175.743 174.600 0.045 0.000 1.006 333 S CA 0.291 58.518 58.200 0.044 0.000 0.957 333 S CB -0.418 62.800 63.200 0.030 0.000 0.773 333 S HN 0.409 nan 8.310 nan 0.000 0.507 334 N N 1.608 120.335 118.700 0.045 0.000 2.415 334 N HA 0.161 4.876 4.740 -0.041 0.000 0.246 334 N C 0.708 176.255 175.510 0.061 0.000 1.078 334 N CA -0.261 52.815 53.050 0.043 0.000 0.942 334 N CB 0.544 39.052 38.487 0.036 0.000 1.140 334 N HN 0.159 nan 8.380 nan 0.000 0.501 335 I N 2.651 123.256 120.570 0.058 0.000 2.286 335 I HA -0.166 3.980 4.170 -0.041 0.000 0.245 335 I C 2.068 178.230 176.117 0.074 0.000 1.104 335 I CA 0.926 62.274 61.300 0.080 0.000 1.397 335 I CB -0.854 37.153 38.000 0.013 0.000 1.072 335 I HN 0.563 nan 8.210 nan 0.000 0.417 336 E N 1.550 121.774 120.200 0.041 0.000 2.110 336 E HA -0.214 4.111 4.350 -0.041 0.000 0.193 336 E C 1.852 178.486 176.600 0.057 0.000 0.988 336 E CA 1.369 57.793 56.400 0.041 0.000 0.804 336 E CB -0.045 29.670 29.700 0.025 0.000 0.745 336 E HN 0.328 nan 8.360 nan 0.000 0.458 337 N N 0.585 119.318 118.700 0.055 0.000 2.289 337 N HA -0.088 4.627 4.740 -0.041 0.000 0.184 337 N C 0.241 175.789 175.510 0.063 0.000 1.016 337 N CA 0.896 53.977 53.050 0.052 0.000 0.872 337 N CB -0.105 38.407 38.487 0.043 0.000 0.973 337 N HN 0.238 nan 8.380 nan 0.000 0.433 338 N N -0.043 118.713 118.700 0.093 0.000 2.389 338 N HA 0.080 4.795 4.740 -0.041 0.000 0.260 338 N C -0.682 174.947 175.510 0.197 0.000 1.191 338 N CA 0.153 53.274 53.050 0.119 0.000 0.885 338 N CB 0.885 39.443 38.487 0.118 0.000 1.162 338 N HN -0.053 nan 8.380 nan 0.000 0.512 339 T N 1.151 115.813 114.554 0.179 0.000 2.791 339 T HA 0.250 4.575 4.350 -0.041 0.000 0.288 339 T C -0.791 174.029 174.700 0.201 0.000 0.999 339 T CA -0.418 61.811 62.100 0.215 0.000 0.952 339 T CB 0.984 69.942 68.868 0.149 0.000 0.938 339 T HN 0.011 nan 8.240 nan 0.000 0.444 340 F N 3.286 123.247 119.950 0.018 0.000 2.411 340 F HA 0.656 5.157 4.527 -0.043 0.000 0.350 340 F C 0.481 176.233 175.800 -0.080 0.000 1.114 340 F CA -1.372 56.601 58.000 -0.046 0.000 1.135 340 F CB 0.600 39.576 39.000 -0.040 0.000 1.120 340 F HN 0.574 nan 8.300 nan 0.000 0.495 341 G N 5.088 113.714 108.800 -0.290 0.000 2.470 341 G HA2 0.567 4.502 3.960 -0.041 0.000 0.320 341 G HA3 0.567 4.502 3.960 -0.041 0.000 0.320 341 G C -1.998 172.643 174.900 -0.431 0.000 1.245 341 G CA -0.639 44.267 45.100 -0.324 0.000 0.935 341 G HN 0.554 nan 8.290 nan 0.000 0.476 342 V N 2.726 122.393 119.914 -0.411 0.000 2.376 342 V HA 0.163 4.258 4.120 -0.041 0.000 0.287 342 V C 0.594 176.618 176.094 -0.117 0.000 1.015 342 V CA -0.463 61.669 62.300 -0.280 0.000 0.834 342 V CB 1.435 33.003 31.823 -0.425 0.000 1.001 342 V HN 0.879 nan 8.190 nan 0.000 0.428 343 D N 4.680 125.042 120.400 -0.063 0.000 2.097 343 D HA -0.021 4.594 4.640 -0.041 0.000 0.197 343 D C 0.331 176.706 176.300 0.125 0.000 0.984 343 D CA 1.456 55.352 54.000 -0.174 0.000 0.826 343 D CB 0.434 40.904 40.800 -0.551 0.000 0.973 343 D HN 0.617 nan 8.370 nan 0.000 0.460 344 W N -0.982 120.415 121.300 0.162 0.000 3.059 344 W HA 0.485 5.118 4.660 -0.044 0.000 0.329 344 W C -1.581 175.131 176.519 0.321 0.000 1.246 344 W CA -1.138 56.317 57.345 0.183 0.000 1.190 344 W CB 0.144 29.596 29.460 -0.014 0.000 1.423 344 W HN -0.209 nan 8.180 nan 0.000 0.571 345 I N 3.300 124.323 120.570 0.754 0.000 2.478 345 I HA 0.499 4.644 4.170 -0.041 0.000 0.287 345 I C -0.652 175.864 176.117 0.665 0.000 1.042 345 I CA -0.914 60.790 61.300 0.672 0.000 1.067 345 I CB 1.396 39.707 38.000 0.517 0.000 1.233 345 I HN 0.547 nan 8.210 nan 0.000 0.431 346 R N 6.716 127.581 120.500 0.608 0.000 2.670 346 R HA 0.804 5.119 4.340 -0.041 0.000 0.289 346 R C -1.868 174.522 176.300 0.150 0.000 0.965 346 R CA -0.860 55.427 56.100 0.312 0.000 0.899 346 R CB 2.049 32.524 30.300 0.292 0.000 1.173 346 R HN 0.488 nan 8.270 nan 0.000 0.456 347 I N 2.571 123.033 120.570 -0.181 0.000 2.499 347 I HA 0.374 4.519 4.170 -0.041 0.000 0.288 347 I C -1.287 174.637 176.117 -0.323 0.000 1.048 347 I CA -0.653 60.574 61.300 -0.123 0.000 1.062 347 I CB 1.745 39.660 38.000 -0.142 0.000 1.238 347 I HN 0.557 nan 8.210 nan 0.000 0.426 348 Y N 4.605 124.914 120.300 0.016 0.000 2.499 348 Y HA 0.615 5.141 4.550 -0.040 0.000 0.347 348 Y C -0.144 175.924 175.900 0.280 0.000 0.987 348 Y CA -0.937 57.234 58.100 0.119 0.000 1.044 348 Y CB 2.028 40.559 38.460 0.118 0.000 1.245 348 Y HN 0.269 nan 8.280 nan 0.000 0.461 349 K N 3.512 124.162 120.400 0.417 0.000 2.316 349 K HA 0.440 4.735 4.320 -0.041 0.000 0.251 349 K C -2.981 173.750 176.600 0.218 0.000 0.934 349 K CA -2.071 54.403 56.287 0.312 0.000 0.802 349 K CB 2.214 34.770 32.500 0.095 0.000 1.171 349 K HN 0.285 nan 8.250 nan 0.000 0.426 350 P HA 0.090 nan 4.420 nan 0.000 0.282 350 P C -0.575 176.601 177.300 -0.208 0.000 1.262 350 P CA -0.396 62.448 63.100 -0.427 0.000 0.773 350 P CB 0.929 32.278 31.700 -0.585 0.000 0.879 351 V N 0.102 119.899 119.914 -0.194 0.000 3.001 351 V HA 0.504 4.599 4.120 -0.041 0.000 0.314 351 V C -0.048 175.967 176.094 -0.132 0.000 1.099 351 V CA -1.299 60.927 62.300 -0.124 0.000 0.989 351 V CB 2.011 33.791 31.823 -0.072 0.000 1.040 351 V HN 0.401 nan 8.190 nan 0.000 0.434 352 E N 2.107 122.248 120.200 -0.099 0.000 2.366 352 E HA 0.145 4.471 4.350 -0.041 0.000 0.266 352 E C -0.262 176.293 176.600 -0.076 0.000 1.015 352 E CA -0.152 56.196 56.400 -0.088 0.000 0.906 352 E CB 0.604 30.264 29.700 -0.067 0.000 0.979 352 E HN 0.602 nan 8.360 nan 0.000 0.443 353 K N 3.541 123.894 120.400 -0.078 0.000 2.448 353 K HA 0.048 4.344 4.320 -0.041 0.000 0.278 353 K C 0.067 176.638 176.600 -0.047 0.000 1.009 353 K CA -0.363 55.887 56.287 -0.061 0.000 0.995 353 K CB 0.528 32.992 32.500 -0.061 0.000 0.917 353 K HN 0.266 nan 8.250 nan 0.000 0.481 354 L N 0.000 121.199 121.223 -0.039 0.000 2.949 354 L HA 0.000 4.315 4.340 -0.041 0.000 0.249 354 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 354 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502