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 2w2r_1_A DATA FIRST_RESID 41 DATA SEQUENCE LSNDFFGXED XDXXXXXSLR YEKFRFXLKX TVRSNKPFRS YDDVTAAVSQ DATA SEQUENCE WDNSYIGXVG KRPFYKIIAL IGSSHLQATP AVLADLNQPE YYATLTGRCF DATA SEQUENCE LPHRLGLIPP XFNVSETFRK PFNIGIYKGT LDFTFTVSDD ESNEKVPHVW DATA SEQUENCE EYXNPKYQSQ IQKEGLKFGL ILSKKATGTW VLDQLSPFK 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 41 L HA 0.000 nan 4.340 nan 0.000 0.249 41 L C 0.000 176.980 176.870 0.184 0.000 1.165 41 L CA 0.000 54.932 54.840 0.154 0.000 0.813 41 L CB 0.000 42.136 42.059 0.128 0.000 0.961 42 S N 2.621 118.395 115.700 0.123 0.000 2.528 42 S HA -0.094 4.360 4.470 -0.026 0.000 0.244 42 S C 1.164 175.828 174.600 0.106 0.000 0.982 42 S CA 1.752 60.018 58.200 0.110 0.000 0.953 42 S CB -0.389 62.846 63.200 0.057 0.000 0.754 42 S HN 0.711 nan 8.310 nan 0.000 0.529 43 N N 0.512 119.269 118.700 0.096 0.000 2.395 43 N HA 0.026 4.750 4.740 -0.026 0.000 0.175 43 N C 0.462 175.988 175.510 0.027 0.000 1.029 43 N CA 1.204 54.289 53.050 0.059 0.000 0.897 43 N CB -0.014 38.502 38.487 0.048 0.000 0.991 43 N HN 0.502 nan 8.380 nan 0.000 0.441 44 D N -1.611 118.803 120.400 0.024 0.000 2.422 44 D HA 0.183 4.807 4.640 -0.026 0.000 0.218 44 D C -0.597 175.398 176.300 -0.510 0.000 1.047 44 D CA 0.405 54.267 54.000 -0.230 0.000 0.885 44 D CB 0.570 41.234 40.800 -0.226 0.000 1.035 44 D HN 0.033 nan 8.370 nan 0.000 0.502 45 F N -0.349 119.704 119.950 0.172 0.000 2.588 45 F HA 0.350 4.861 4.527 -0.027 0.000 0.310 45 F C -0.413 175.556 175.800 0.281 0.000 1.082 45 F CA -1.599 56.547 58.000 0.242 0.000 0.929 45 F CB 1.313 40.454 39.000 0.235 0.000 1.254 45 F HN -0.277 nan 8.300 nan 0.000 0.455 46 F N 1.994 122.187 119.950 0.406 0.000 2.518 46 F HA 0.540 5.051 4.527 -0.025 0.000 0.359 46 F C 0.701 176.739 175.800 0.396 0.000 1.118 46 F CA 0.952 59.149 58.000 0.328 0.000 1.287 46 F CB 0.178 39.311 39.000 0.222 0.000 1.132 46 F HN 0.815 nan 8.300 nan 0.000 0.587 59 L N 1.682 122.881 121.223 -0.040 0.000 2.410 59 L HA 0.598 4.923 4.340 -0.026 0.000 0.273 59 L C 0.071 176.887 176.870 -0.091 0.000 1.144 59 L CA 0.554 55.365 54.840 -0.048 0.000 0.863 59 L CB -0.100 41.965 42.059 0.010 0.000 1.140 59 L HN 0.715 nan 8.230 nan 0.000 0.463 60 R N 3.870 124.262 120.500 -0.180 0.000 2.807 60 R HA 0.488 4.812 4.340 -0.026 0.000 0.276 60 R C -1.612 174.699 176.300 0.018 0.000 0.979 60 R CA -0.889 55.114 56.100 -0.162 0.000 0.928 60 R CB 1.718 31.870 30.300 -0.247 0.000 1.191 60 R HN 0.355 nan 8.270 nan 0.000 0.471 61 Y N 0.667 120.852 120.300 -0.192 0.000 2.328 61 Y HA 0.297 4.831 4.550 -0.028 0.000 0.337 61 Y C -0.126 175.830 175.900 0.093 0.000 0.966 61 Y CA -1.212 56.807 58.100 -0.135 0.000 1.136 61 Y CB 1.690 39.853 38.460 -0.495 0.000 1.170 61 Y HN 0.439 nan 8.280 nan 0.000 0.470 62 E N 2.701 123.158 120.200 0.430 0.000 2.156 62 E HA 0.272 4.606 4.350 -0.026 0.000 0.279 62 E C -0.894 176.055 176.600 0.582 0.000 0.965 62 E CA -0.662 56.030 56.400 0.486 0.000 0.789 62 E CB 0.913 30.955 29.700 0.569 0.000 1.098 62 E HN 0.399 nan 8.360 nan 0.000 0.397 63 K N 5.152 125.836 120.400 0.474 0.000 2.253 63 K HA 0.381 4.685 4.320 -0.026 0.000 0.277 63 K C -1.141 175.623 176.600 0.274 0.000 1.053 63 K CA -0.448 56.047 56.287 0.347 0.000 0.892 63 K CB 0.187 32.840 32.500 0.255 0.000 1.102 63 K HN 0.470 nan 8.250 nan 0.000 0.469 64 F N 1.772 121.734 119.950 0.020 0.000 2.629 64 F HA 0.600 5.113 4.527 -0.023 0.000 0.316 64 F C -1.128 174.668 175.800 -0.007 0.000 1.081 64 F CA -1.361 56.617 58.000 -0.037 0.000 0.954 64 F CB 1.032 39.960 39.000 -0.120 0.000 1.337 64 F HN 0.380 nan 8.300 nan 0.000 0.474 65 R N 1.373 121.902 120.500 0.048 0.000 2.778 65 R HA 0.839 5.163 4.340 -0.026 0.000 0.277 65 R C -1.819 174.589 176.300 0.179 0.000 0.977 65 R CA -0.562 55.496 56.100 -0.070 0.000 0.950 65 R CB 2.360 32.597 30.300 -0.104 0.000 1.165 65 R HN 0.953 nan 8.270 nan 0.000 0.474 72 V N 3.529 123.737 119.914 0.491 0.000 2.487 72 V HA 0.623 4.727 4.120 -0.026 0.000 0.298 72 V C -0.291 176.128 176.094 0.543 0.000 1.028 72 V CA -0.927 61.674 62.300 0.503 0.000 0.860 72 V CB 1.955 34.047 31.823 0.449 0.000 0.991 72 V HN 0.731 nan 8.190 nan 0.000 0.427 73 R N 3.088 123.875 120.500 0.480 0.000 2.393 73 R HA 0.827 5.152 4.340 -0.026 0.000 0.315 73 R C -0.145 176.392 176.300 0.395 0.000 0.952 73 R CA -0.107 56.214 56.100 0.369 0.000 0.842 73 R CB 1.757 32.188 30.300 0.219 0.000 1.163 73 R HN 0.878 nan 8.270 nan 0.000 0.450 74 S N 1.057 116.945 115.700 0.312 0.000 2.671 74 S HA 0.234 4.688 4.470 -0.026 0.000 0.299 74 S C 0.699 175.351 174.600 0.088 0.000 1.116 74 S CA -0.998 57.339 58.200 0.229 0.000 0.912 74 S CB 0.951 64.162 63.200 0.019 0.000 1.130 74 S HN 0.688 nan 8.310 nan 0.000 0.501 75 N N 0.145 118.881 118.700 0.059 0.000 2.416 75 N HA 0.021 4.745 4.740 -0.026 0.000 0.177 75 N C -0.224 175.302 175.510 0.027 0.000 1.036 75 N CA 0.769 53.832 53.050 0.021 0.000 0.901 75 N CB 0.038 38.521 38.487 -0.007 0.000 0.976 75 N HN 0.620 nan 8.380 nan 0.000 0.444 76 K N -0.000 120.439 120.400 0.066 0.000 2.527 76 K HA 0.441 4.745 4.320 -0.026 0.000 0.260 76 K C -3.070 173.595 176.600 0.109 0.000 0.937 76 K CA -1.880 54.459 56.287 0.087 0.000 0.826 76 K CB 2.576 35.135 32.500 0.098 0.000 1.359 76 K HN -0.118 nan 8.250 nan 0.000 0.434 77 P HA 0.105 nan 4.420 nan 0.000 0.271 77 P C -0.809 176.706 177.300 0.358 0.000 1.216 77 P CA -0.077 63.116 63.100 0.156 0.000 0.771 77 P CB 0.169 31.814 31.700 -0.091 0.000 0.864 78 F N 2.051 122.212 119.950 0.351 0.000 2.538 78 F HA 0.115 4.626 4.527 -0.026 0.000 0.371 78 F C 2.118 178.133 175.800 0.358 0.000 1.087 78 F CA 0.134 58.133 58.000 -0.001 0.000 1.250 78 F CB 0.405 39.175 39.000 -0.382 0.000 1.110 78 F HN 0.275 nan 8.300 nan 0.000 0.570 79 R N 0.831 121.620 120.500 0.482 0.000 2.127 79 R HA 0.016 4.340 4.340 -0.026 0.000 0.217 79 R C 0.324 176.765 176.300 0.236 0.000 1.074 79 R CA 1.026 57.304 56.100 0.297 0.000 0.991 79 R CB 0.083 30.488 30.300 0.175 0.000 0.895 79 R HN 0.712 nan 8.270 nan 0.000 0.450 80 S N -2.428 113.384 115.700 0.186 0.000 2.607 80 S HA 0.099 4.553 4.470 -0.026 0.000 0.273 80 S C 0.100 174.657 174.600 -0.071 0.000 1.148 80 S CA -0.944 57.343 58.200 0.144 0.000 0.833 80 S CB 0.942 64.203 63.200 0.101 0.000 1.130 80 S HN 0.137 nan 8.310 nan 0.000 0.470 81 Y N 2.146 122.332 120.300 -0.190 0.000 2.207 81 Y HA -0.121 4.413 4.550 -0.026 0.000 0.287 81 Y C 1.796 177.385 175.900 -0.519 0.000 1.156 81 Y CA 2.697 60.449 58.100 -0.580 0.000 1.182 81 Y CB -0.642 37.471 38.460 -0.579 0.000 0.979 81 Y HN 0.886 nan 8.280 nan 0.000 0.521 82 D N -1.399 118.776 120.400 -0.374 0.000 2.310 82 D HA -0.157 4.467 4.640 -0.026 0.000 0.212 82 D C 1.332 177.374 176.300 -0.429 0.000 0.965 82 D CA 1.305 55.054 54.000 -0.418 0.000 0.879 82 D CB -0.558 40.122 40.800 -0.201 0.000 0.921 82 D HN 0.354 nan 8.370 nan 0.000 0.510 83 D N 0.488 120.637 120.400 -0.419 0.000 2.123 83 D HA -0.074 4.550 4.640 -0.026 0.000 0.200 83 D C 2.288 178.031 176.300 -0.929 0.000 0.976 83 D CA 0.614 54.344 54.000 -0.450 0.000 0.831 83 D CB -0.026 40.581 40.800 -0.321 0.000 0.974 83 D HN 0.173 nan 8.370 nan 0.000 0.469 84 V N 1.726 120.864 119.914 -1.292 0.000 2.295 84 V HA -0.231 3.874 4.120 -0.026 0.000 0.246 84 V C 2.816 178.258 176.094 -1.085 0.000 1.049 84 V CA 2.283 63.581 62.300 -1.669 0.000 1.024 84 V CB -1.042 29.765 31.823 -1.693 0.000 0.648 84 V HN 0.360 nan 8.190 nan 0.000 0.447 85 T N -1.153 112.830 114.554 -0.951 0.000 2.867 85 T HA -0.069 4.265 4.350 -0.026 0.000 0.268 85 T C 1.942 176.295 174.700 -0.578 0.000 1.057 85 T CA 1.308 63.017 62.100 -0.651 0.000 1.136 85 T CB -0.422 68.062 68.868 -0.640 0.000 0.874 85 T HN 0.450 nan 8.240 nan 0.000 0.466 86 A N 2.106 124.602 122.820 -0.539 0.000 1.877 86 A HA 0.282 4.586 4.320 -0.026 0.000 0.216 86 A C 2.846 180.193 177.584 -0.394 0.000 1.186 86 A CA 2.004 53.803 52.037 -0.397 0.000 0.620 86 A CB -1.476 17.371 19.000 -0.255 0.000 0.822 86 A HN 0.736 nan 8.150 nan 0.000 0.443 87 A N -0.636 121.859 122.820 -0.541 0.000 1.858 87 A HA -0.027 4.277 4.320 -0.026 0.000 0.216 87 A C 2.235 179.515 177.584 -0.507 0.000 1.190 87 A CA 1.869 53.461 52.037 -0.742 0.000 0.617 87 A CB -1.074 17.114 19.000 -1.354 0.000 0.827 87 A HN 0.431 nan 8.150 nan 0.000 0.443 88 V N 1.173 120.850 119.914 -0.395 0.000 2.407 88 V HA -0.238 3.866 4.120 -0.026 0.000 0.248 88 V C 2.912 179.082 176.094 0.127 0.000 1.055 88 V CA 2.331 64.649 62.300 0.030 0.000 1.049 88 V CB -0.881 30.986 31.823 0.073 0.000 0.662 88 V HN 0.827 nan 8.190 nan 0.000 0.455 89 S N -0.376 115.105 115.700 -0.366 0.000 2.474 89 S HA -0.185 4.269 4.470 -0.026 0.000 0.235 89 S C 1.660 176.119 174.600 -0.235 0.000 0.997 89 S CA 0.751 58.566 58.200 -0.642 0.000 0.949 89 S CB -0.330 62.208 63.200 -1.103 0.000 0.766 89 S HN 0.639 nan 8.310 nan 0.000 0.517 90 Q N 0.741 120.478 119.800 -0.105 0.000 2.482 90 Q HA 0.004 4.329 4.340 -0.026 0.000 0.209 90 Q C 1.778 177.761 176.000 -0.028 0.000 0.961 90 Q CA 0.637 56.404 55.803 -0.060 0.000 0.945 90 Q CB -0.541 28.222 28.738 0.042 0.000 1.012 90 Q HN 1.010 nan 8.270 nan 0.000 0.515 91 W N 2.574 123.871 121.300 -0.005 0.000 2.350 91 W HA -0.139 4.507 4.660 -0.023 0.000 0.289 91 W C 0.063 176.594 176.519 0.020 0.000 1.215 91 W CA 1.334 58.679 57.345 -0.001 0.000 1.236 91 W CB -0.371 29.172 29.460 0.139 0.000 1.130 91 W HN 0.128 nan 8.180 nan 0.000 0.541 92 D N -0.232 119.488 120.400 -1.133 0.000 2.670 92 D HA 0.003 4.627 4.640 -0.026 0.000 0.255 92 D C 0.791 176.799 176.300 -0.488 0.000 1.286 92 D CA -0.390 52.990 54.000 -1.034 0.000 0.830 92 D CB -1.030 38.650 40.800 -1.867 0.000 1.065 92 D HN -0.145 nan 8.370 nan 0.000 0.486 93 N N 0.651 119.177 118.700 -0.290 0.000 2.149 93 N HA -0.106 4.618 4.740 -0.026 0.000 0.188 93 N C 0.552 176.007 175.510 -0.092 0.000 1.019 93 N CA 1.022 53.978 53.050 -0.157 0.000 0.857 93 N CB 0.037 38.471 38.487 -0.088 0.000 0.997 93 N HN 0.473 nan 8.380 nan 0.000 0.426 94 S N -1.381 114.285 115.700 -0.056 0.000 2.532 94 S HA 0.550 5.004 4.470 -0.026 0.000 0.301 94 S C -1.153 173.494 174.600 0.079 0.000 1.083 94 S CA -0.795 57.413 58.200 0.013 0.000 1.025 94 S CB 2.362 65.579 63.200 0.028 0.000 1.056 94 S HN 0.212 nan 8.310 nan 0.000 0.494 95 Y N 2.316 122.592 120.300 -0.040 0.000 2.401 95 Y HA 0.512 5.045 4.550 -0.027 0.000 0.330 95 Y C -0.298 175.663 175.900 0.101 0.000 1.071 95 Y CA -1.049 57.059 58.100 0.013 0.000 1.049 95 Y CB 1.427 39.831 38.460 -0.094 0.000 1.239 95 Y HN 0.852 nan 8.280 nan 0.000 0.437 96 I N 2.429 122.820 120.570 -0.299 0.000 3.966 96 I HA 0.620 4.774 4.170 -0.026 0.000 0.324 96 I C 0.626 176.541 176.117 -0.337 0.000 1.517 96 I CA -0.370 60.788 61.300 -0.237 0.000 1.117 96 I CB 0.303 38.263 38.000 -0.066 0.000 1.190 96 I HN 0.673 nan 8.210 nan 0.000 0.466 100 G N 0.321 109.152 108.800 0.053 0.000 2.509 100 G HA2 -0.125 3.819 3.960 -0.026 0.000 0.218 100 G HA3 -0.125 3.819 3.960 -0.026 0.000 0.218 100 G C 1.194 176.069 174.900 -0.042 0.000 1.124 100 G CA 1.066 46.160 45.100 -0.010 0.000 0.776 100 G HN 0.510 nan 8.290 nan 0.000 0.547 101 K N -0.405 119.943 120.400 -0.088 0.000 2.352 101 K HA 0.172 4.476 4.320 -0.026 0.000 0.194 101 K C 2.295 178.681 176.600 -0.357 0.000 1.038 101 K CA -0.369 55.721 56.287 -0.327 0.000 1.023 101 K CB 0.160 32.278 32.500 -0.636 0.000 0.840 101 K HN 0.121 nan 8.250 nan 0.000 0.519 102 R N 1.581 122.012 120.500 -0.116 0.000 2.103 102 R HA -0.133 4.191 4.340 -0.026 0.000 0.242 102 R C -1.000 175.221 176.300 -0.131 0.000 1.142 102 R CA 1.673 57.692 56.100 -0.136 0.000 0.960 102 R CB -0.805 29.272 30.300 -0.372 0.000 0.858 102 R HN 0.044 nan 8.270 nan 0.000 0.439 103 P HA -0.115 nan 4.420 nan 0.000 0.217 103 P C 0.669 177.678 177.300 -0.484 0.000 1.150 103 P CA 1.341 64.235 63.100 -0.343 0.000 0.832 103 P CB -0.070 31.333 31.700 -0.494 0.000 0.787 104 F N -2.374 117.315 119.950 -0.435 0.000 2.206 104 F HA -0.097 4.414 4.527 -0.027 0.000 0.298 104 F C 2.418 177.961 175.800 -0.428 0.000 1.090 104 F CA 1.181 58.843 58.000 -0.564 0.000 1.323 104 F CB -1.460 37.076 39.000 -0.774 0.000 1.028 104 F HN -0.047 nan 8.300 nan 0.000 0.492 105 Y N 0.374 120.561 120.300 -0.189 0.000 2.181 105 Y HA -0.250 4.285 4.550 -0.026 0.000 0.288 105 Y C 2.358 177.954 175.900 -0.506 0.000 1.146 105 Y CA 0.799 58.605 58.100 -0.491 0.000 1.164 105 Y CB -0.387 37.966 38.460 -0.178 0.000 0.982 105 Y HN -0.019 nan 8.280 nan 0.000 0.515 106 K N 0.006 120.441 120.400 0.057 0.000 2.026 106 K HA -0.184 4.121 4.320 -0.026 0.000 0.208 106 K C 1.839 178.275 176.600 -0.274 0.000 1.048 106 K CA 1.289 57.642 56.287 0.111 0.000 0.929 106 K CB -0.140 32.438 32.500 0.129 0.000 0.713 106 K HN 0.227 nan 8.250 nan 0.000 0.439 107 I N 1.684 122.056 120.570 -0.329 0.000 2.179 107 I HA -0.247 3.907 4.170 -0.026 0.000 0.242 107 I C 2.461 178.300 176.117 -0.463 0.000 1.088 107 I CA 1.523 62.593 61.300 -0.384 0.000 1.357 107 I CB -0.825 36.937 38.000 -0.396 0.000 1.051 107 I HN 0.251 nan 8.210 nan 0.000 0.409 108 I N -1.004 119.250 120.570 -0.528 0.000 2.676 108 I HA -0.030 4.125 4.170 -0.026 0.000 0.259 108 I C 2.553 178.329 176.117 -0.570 0.000 1.194 108 I CA 1.149 62.085 61.300 -0.607 0.000 1.473 108 I CB -0.520 37.075 38.000 -0.675 0.000 1.096 108 I HN -0.015 nan 8.210 nan 0.000 0.443 109 A N 1.918 124.341 122.820 -0.663 0.000 1.930 109 A HA -0.127 4.177 4.320 -0.026 0.000 0.217 109 A C 2.273 179.599 177.584 -0.430 0.000 1.175 109 A CA 1.732 53.487 52.037 -0.471 0.000 0.627 109 A CB -0.769 18.038 19.000 -0.322 0.000 0.815 109 A HN 0.542 nan 8.150 nan 0.000 0.443 110 L N -0.221 120.538 121.223 -0.773 0.000 2.027 110 L HA -0.116 4.208 4.340 -0.026 0.000 0.206 110 L C 2.077 178.781 176.870 -0.277 0.000 1.074 110 L CA 1.710 56.074 54.840 -0.792 0.000 0.745 110 L CB -0.420 41.071 42.059 -0.946 0.000 0.898 110 L HN 0.284 nan 8.230 nan 0.000 0.433 111 I N 0.477 120.904 120.570 -0.238 0.000 2.127 111 I HA -0.199 3.955 4.170 -0.026 0.000 0.241 111 I C 2.649 178.792 176.117 0.043 0.000 1.075 111 I CA 1.555 62.813 61.300 -0.069 0.000 1.334 111 I CB -2.355 35.568 38.000 -0.128 0.000 1.040 111 I HN 0.419 nan 8.210 nan 0.000 0.405 112 G N 0.741 109.518 108.800 -0.037 0.000 2.440 112 G HA2 -0.278 3.666 3.960 -0.026 0.000 0.218 112 G HA3 -0.278 3.666 3.960 -0.026 0.000 0.218 112 G C 1.788 176.717 174.900 0.049 0.000 1.154 112 G CA 1.487 46.608 45.100 0.034 0.000 0.767 112 G HN 0.538 nan 8.290 nan 0.000 0.552 113 S N 1.384 117.076 115.700 -0.012 0.000 2.402 113 S HA -0.209 4.245 4.470 -0.026 0.000 0.233 113 S C 2.429 177.140 174.600 0.185 0.000 1.030 113 S CA 2.040 60.268 58.200 0.047 0.000 1.003 113 S CB -0.713 62.502 63.200 0.025 0.000 0.813 113 S HN 0.680 nan 8.310 nan 0.000 0.477 114 S N 0.655 116.413 115.700 0.096 0.000 2.481 114 S HA -0.032 4.423 4.470 -0.026 0.000 0.231 114 S C 1.452 175.981 174.600 -0.118 0.000 0.996 114 S CA 0.540 58.666 58.200 -0.122 0.000 0.942 114 S CB -0.743 62.322 63.200 -0.225 0.000 0.768 114 S HN 0.743 nan 8.310 nan 0.000 0.520 115 H N 0.374 119.536 119.070 0.153 0.000 2.586 115 H HA 0.409 4.949 4.556 -0.027 0.000 0.273 115 H C 0.220 175.636 175.328 0.147 0.000 0.997 115 H CA -0.320 55.806 56.048 0.129 0.000 1.177 115 H CB 0.080 29.891 29.762 0.082 0.000 1.471 115 H HN 0.364 nan 8.280 nan 0.000 0.538 116 L N 2.489 123.899 121.223 0.311 0.000 2.540 116 L HA -0.050 4.274 4.340 -0.026 0.000 0.276 116 L C 0.328 177.412 176.870 0.357 0.000 1.212 116 L CA 0.759 55.812 54.840 0.355 0.000 0.893 116 L CB 0.355 42.660 42.059 0.411 0.000 1.138 116 L HN 0.023 nan 8.230 nan 0.000 0.491 117 Q N 2.535 122.545 119.800 0.349 0.000 2.347 117 Q HA 0.492 4.816 4.340 -0.026 0.000 0.271 117 Q C -0.559 175.623 176.000 0.303 0.000 1.064 117 Q CA -0.728 55.236 55.803 0.268 0.000 0.800 117 Q CB 2.265 31.101 28.738 0.164 0.000 1.304 117 Q HN 0.704 nan 8.270 nan 0.000 0.438 118 A N 1.963 124.903 122.820 0.200 0.000 2.511 118 A HA 0.371 4.675 4.320 -0.026 0.000 0.242 118 A C 0.643 178.196 177.584 -0.051 0.000 1.069 118 A CA 0.243 52.199 52.037 -0.136 0.000 0.763 118 A CB -0.054 18.833 19.000 -0.188 0.000 1.001 118 A HN 0.717 nan 8.150 nan 0.000 0.498 119 T N -0.058 114.440 114.554 -0.094 0.000 2.862 119 T HA 0.542 4.876 4.350 -0.026 0.000 0.276 119 T C -2.041 172.620 174.700 -0.065 0.000 0.974 119 T CA -1.519 60.559 62.100 -0.036 0.000 0.966 119 T CB 0.832 69.693 68.868 -0.012 0.000 1.072 119 T HN 0.293 nan 8.240 nan 0.000 0.538 120 P HA 0.160 nan 4.420 nan 0.000 0.239 120 P C 1.381 178.650 177.300 -0.051 0.000 1.184 120 P CA 0.557 63.632 63.100 -0.041 0.000 0.760 120 P CB -0.429 31.256 31.700 -0.025 0.000 0.884 121 A N -0.005 122.780 122.820 -0.058 0.000 1.917 121 A HA -0.220 4.084 4.320 -0.026 0.000 0.219 121 A C 2.304 179.847 177.584 -0.068 0.000 1.182 121 A CA 2.032 54.036 52.037 -0.055 0.000 0.633 121 A CB -1.682 17.289 19.000 -0.050 0.000 0.819 121 A HN 0.210 nan 8.150 nan 0.000 0.448 122 V N -0.134 119.719 119.914 -0.102 0.000 2.720 122 V HA -0.131 3.973 4.120 -0.026 0.000 0.256 122 V C 2.025 178.069 176.094 -0.083 0.000 1.082 122 V CA 1.890 64.124 62.300 -0.110 0.000 1.101 122 V CB -0.393 31.335 31.823 -0.159 0.000 0.693 122 V HN 0.567 nan 8.190 nan 0.000 0.479 123 L N -0.493 120.691 121.223 -0.064 0.000 2.375 123 L HA 0.188 4.513 4.340 -0.026 0.000 0.215 123 L C 2.599 179.448 176.870 -0.035 0.000 1.108 123 L CA 0.917 55.730 54.840 -0.046 0.000 0.830 123 L CB -0.676 41.362 42.059 -0.034 0.000 0.959 123 L HN 0.361 nan 8.230 nan 0.000 0.457 124 A N -0.737 122.062 122.820 -0.035 0.000 1.898 124 A HA -0.088 4.216 4.320 -0.026 0.000 0.214 124 A C 0.552 178.120 177.584 -0.027 0.000 1.183 124 A CA 1.120 53.141 52.037 -0.027 0.000 0.622 124 A CB 0.007 18.993 19.000 -0.025 0.000 0.824 124 A HN 0.329 nan 8.150 nan 0.000 0.444 125 D N -1.669 118.710 120.400 -0.034 0.000 2.616 125 D HA 0.289 4.913 4.640 -0.026 0.000 0.238 125 D C 0.155 176.428 176.300 -0.045 0.000 1.354 125 D CA -0.565 53.415 54.000 -0.033 0.000 0.970 125 D CB 1.081 41.866 40.800 -0.025 0.000 1.369 125 D HN -0.042 nan 8.370 nan 0.000 0.585 126 L N 4.042 125.235 121.223 -0.049 0.000 2.353 126 L HA 0.021 4.345 4.340 -0.026 0.000 0.220 126 L C 1.553 178.388 176.870 -0.058 0.000 1.133 126 L CA 2.515 57.313 54.840 -0.069 0.000 0.798 126 L CB -0.743 41.276 42.059 -0.066 0.000 0.922 126 L HN 0.544 nan 8.230 nan 0.000 0.445 127 N N -1.002 117.676 118.700 -0.037 0.000 2.236 127 N HA 0.050 4.774 4.740 -0.026 0.000 0.196 127 N C 1.283 176.784 175.510 -0.016 0.000 1.114 127 N CA 0.433 53.469 53.050 -0.023 0.000 0.859 127 N CB -0.135 38.342 38.487 -0.017 0.000 0.982 127 N HN 0.600 nan 8.380 nan 0.000 0.493 128 Q N 0.725 120.512 119.800 -0.022 0.000 2.490 128 Q HA 0.223 4.547 4.340 -0.026 0.000 0.397 128 Q C -2.793 173.195 176.000 -0.020 0.000 0.937 128 Q CA -1.911 53.886 55.803 -0.011 0.000 1.108 128 Q CB 0.759 29.491 28.738 -0.010 0.000 1.336 128 Q HN 0.280 nan 8.270 nan 0.000 0.410 129 P HA -0.049 nan 4.420 nan 0.000 0.264 129 P C -0.947 176.338 177.300 -0.026 0.000 1.193 129 P CA 0.657 63.709 63.100 -0.080 0.000 0.763 129 P CB 0.650 32.346 31.700 -0.005 0.000 0.810 130 E N 1.960 122.058 120.200 -0.170 0.000 2.314 130 E HA 0.478 4.812 4.350 -0.026 0.000 0.272 130 E C -1.142 175.358 176.600 -0.168 0.000 0.884 130 E CA -0.564 55.839 56.400 0.004 0.000 0.753 130 E CB 1.624 31.357 29.700 0.054 0.000 1.213 130 E HN 0.350 nan 8.360 nan 0.000 0.432 131 Y N 0.520 120.984 120.300 0.274 0.000 2.512 131 Y HA 0.499 5.034 4.550 -0.026 0.000 0.348 131 Y C -1.051 175.060 175.900 0.353 0.000 0.990 131 Y CA -0.970 57.317 58.100 0.311 0.000 1.033 131 Y CB 1.693 40.377 38.460 0.375 0.000 1.259 131 Y HN 0.520 nan 8.280 nan 0.000 0.461 132 Y N 1.019 121.506 120.300 0.312 0.000 2.534 132 Y HA 0.853 5.387 4.550 -0.026 0.000 0.345 132 Y C -1.468 174.553 175.900 0.203 0.000 1.031 132 Y CA -1.220 57.013 58.100 0.222 0.000 1.022 132 Y CB 1.851 40.401 38.460 0.149 0.000 1.292 132 Y HN 0.761 nan 8.280 nan 0.000 0.459 133 A N 3.010 125.454 122.820 -0.626 0.000 2.520 133 A HA 0.694 4.998 4.320 -0.026 0.000 0.298 133 A C -1.365 175.796 177.584 -0.706 0.000 1.051 133 A CA -0.481 51.295 52.037 -0.436 0.000 0.690 133 A CB 1.835 20.779 19.000 -0.094 0.000 1.281 133 A HN 0.693 nan 8.150 nan 0.000 0.402 134 T N 1.131 115.473 114.554 -0.354 0.000 2.912 134 T HA 0.681 5.015 4.350 -0.026 0.000 0.299 134 T C -1.846 172.807 174.700 -0.079 0.000 1.052 134 T CA -0.285 61.705 62.100 -0.183 0.000 0.996 134 T CB 0.924 69.775 68.868 -0.028 0.000 1.070 134 T HN 1.370 nan 8.240 nan 0.000 0.465 135 L N 3.216 124.421 121.223 -0.031 0.000 2.545 135 L HA 0.800 5.125 4.340 -0.026 0.000 0.258 135 L C -0.825 175.996 176.870 -0.081 0.000 0.942 135 L CA -0.104 54.720 54.840 -0.027 0.000 0.855 135 L CB 2.405 44.489 42.059 0.041 0.000 1.374 135 L HN 0.750 nan 8.230 nan 0.000 0.411 136 T N 1.941 116.328 114.554 -0.280 0.000 2.906 136 T HA 0.966 5.300 4.350 -0.026 0.000 0.295 136 T C -0.636 173.482 174.700 -0.970 0.000 1.061 136 T CA 0.147 61.855 62.100 -0.655 0.000 1.000 136 T CB 1.607 70.259 68.868 -0.359 0.000 1.103 136 T HN 1.161 nan 8.240 nan 0.000 0.486 137 G N 2.207 110.049 108.800 -1.596 0.000 2.495 137 G HA2 0.641 4.585 3.960 -0.026 0.000 0.294 137 G HA3 0.641 4.585 3.960 -0.026 0.000 0.294 137 G C -2.060 172.337 174.900 -0.837 0.000 1.397 137 G CA -0.898 43.496 45.100 -1.176 0.000 0.790 137 G HN 0.804 nan 8.290 nan 0.000 0.486 138 R N -1.275 118.999 120.500 -0.377 0.000 2.651 138 R HA 0.762 5.086 4.340 -0.026 0.000 0.278 138 R C -0.799 175.373 176.300 -0.213 0.000 1.010 138 R CA -0.515 55.403 56.100 -0.303 0.000 0.896 138 R CB 1.851 32.025 30.300 -0.211 0.000 1.211 138 R HN 1.228 nan 8.270 nan 0.000 0.456 139 C N -0.789 118.258 119.300 -0.422 0.000 3.216 139 C HA 0.601 5.046 4.460 -0.026 0.000 0.346 139 C C -1.450 173.307 174.990 -0.388 0.000 1.384 139 C CA -1.293 57.508 59.018 -0.361 0.000 1.208 139 C CB 0.506 28.137 27.740 -0.181 0.000 1.483 139 C HN 0.641 nan 8.230 nan 0.000 0.453 140 F N 1.362 121.224 119.950 -0.147 0.000 2.404 140 F HA 0.697 5.208 4.527 -0.027 0.000 0.339 140 F C 0.094 175.804 175.800 -0.150 0.000 1.105 140 F CA -0.915 57.008 58.000 -0.128 0.000 1.087 140 F CB 1.556 40.342 39.000 -0.356 0.000 1.143 140 F HN 0.628 nan 8.300 nan 0.000 0.491 141 L N 6.713 128.113 121.223 0.295 0.000 2.276 141 L HA 0.606 4.930 4.340 -0.026 0.000 0.286 141 L C -2.739 174.150 176.870 0.032 0.000 1.024 141 L CA -2.343 52.553 54.840 0.093 0.000 0.826 141 L CB 1.014 43.150 42.059 0.129 0.000 1.211 141 L HN 0.227 nan 8.230 nan 0.000 0.422 142 P HA 0.366 nan 4.420 nan 0.000 0.281 142 P C -1.709 175.680 177.300 0.149 0.000 1.252 142 P CA 0.215 63.237 63.100 -0.129 0.000 0.778 142 P CB 0.651 32.251 31.700 -0.167 0.000 0.895 143 H N -0.180 118.935 119.070 0.076 0.000 3.014 143 H HA 0.556 5.095 4.556 -0.029 0.000 0.337 143 H C -0.490 174.871 175.328 0.056 0.000 1.320 143 H CA -1.010 55.067 56.048 0.048 0.000 1.128 143 H CB 1.231 30.973 29.762 -0.034 0.000 1.862 143 H HN 0.112 nan 8.280 nan 0.000 0.536 144 R N 1.098 121.681 120.500 0.137 0.000 2.652 144 R HA 0.276 4.600 4.340 -0.026 0.000 0.372 144 R C 0.255 176.651 176.300 0.160 0.000 1.104 144 R CA -0.006 56.142 56.100 0.079 0.000 1.072 144 R CB 0.341 30.674 30.300 0.056 0.000 1.367 144 R HN 0.572 nan 8.270 nan 0.000 0.577 145 L N -0.162 121.295 121.223 0.389 0.000 2.558 145 L HA 0.210 4.534 4.340 -0.026 0.000 0.225 145 L C 1.086 178.056 176.870 0.167 0.000 1.128 145 L CA 0.353 55.315 54.840 0.203 0.000 0.868 145 L CB -0.266 41.819 42.059 0.043 0.000 1.006 145 L HN 0.434 nan 8.230 nan 0.000 0.454 146 G N 0.488 109.418 108.800 0.217 0.000 2.587 146 G HA2 -0.224 3.720 3.960 -0.026 0.000 0.212 146 G HA3 -0.224 3.720 3.960 -0.026 0.000 0.212 146 G C -0.512 174.506 174.900 0.197 0.000 1.327 146 G CA -0.834 44.352 45.100 0.144 0.000 0.898 146 G HN -0.003 nan 8.290 nan 0.000 0.551 147 L N 0.553 121.844 121.223 0.114 0.000 2.455 147 L HA 0.357 4.682 4.340 -0.026 0.000 0.272 147 L C 0.476 177.402 176.870 0.093 0.000 1.174 147 L CA -0.438 54.464 54.840 0.104 0.000 0.869 147 L CB 0.409 42.505 42.059 0.061 0.000 1.130 147 L HN 0.367 nan 8.230 nan 0.000 0.474 148 I N 4.554 125.183 120.570 0.098 0.000 2.355 148 I HA 0.330 4.484 4.170 -0.026 0.000 0.288 148 I C -1.837 174.273 176.117 -0.011 0.000 0.999 148 I CA -2.209 59.119 61.300 0.047 0.000 1.163 148 I CB 0.976 39.024 38.000 0.080 0.000 1.316 148 I HN 0.333 nan 8.210 nan 0.000 0.454 149 P HA 0.203 nan 4.420 nan 0.000 0.267 149 P C -2.217 174.978 177.300 -0.176 0.000 1.200 149 P CA -0.517 62.540 63.100 -0.072 0.000 0.772 149 P CB -0.252 31.412 31.700 -0.060 0.000 0.855 153 N N 1.359 120.201 118.700 0.237 0.000 3.050 153 N HA 0.470 5.194 4.740 -0.026 0.000 0.289 153 N C -1.676 173.915 175.510 0.135 0.000 1.209 153 N CA 0.288 53.425 53.050 0.146 0.000 1.154 153 N CB -0.007 38.543 38.487 0.104 0.000 1.444 153 N HN 0.435 nan 8.380 nan 0.000 0.529 154 V N 1.335 121.343 119.914 0.156 0.000 2.623 154 V HA 0.367 4.471 4.120 -0.026 0.000 0.304 154 V C -0.073 176.117 176.094 0.159 0.000 1.054 154 V CA -1.058 61.325 62.300 0.139 0.000 0.882 154 V CB 1.602 33.515 31.823 0.149 0.000 1.002 154 V HN 0.548 nan 8.190 nan 0.000 0.424 155 S N 3.636 119.410 115.700 0.122 0.000 2.610 155 S HA 0.683 5.137 4.470 -0.026 0.000 0.273 155 S C -0.531 174.120 174.600 0.086 0.000 1.274 155 S CA -0.623 57.654 58.200 0.129 0.000 1.023 155 S CB 1.520 64.770 63.200 0.084 0.000 0.962 155 S HN 0.741 nan 8.310 nan 0.000 0.523 156 E N 0.473 120.713 120.200 0.067 0.000 2.248 156 E HA 0.465 4.799 4.350 -0.026 0.000 0.267 156 E C -1.161 175.222 176.600 -0.363 0.000 0.877 156 E CA -0.812 55.507 56.400 -0.136 0.000 0.759 156 E CB 2.320 32.012 29.700 -0.014 0.000 1.182 156 E HN 0.660 nan 8.360 nan 0.000 0.418 157 T N 2.221 116.447 114.554 -0.547 0.000 2.829 157 T HA 0.542 4.876 4.350 -0.026 0.000 0.280 157 T C -1.001 173.248 174.700 -0.752 0.000 0.999 157 T CA -0.522 61.294 62.100 -0.473 0.000 0.983 157 T CB 0.377 69.112 68.868 -0.221 0.000 0.968 157 T HN 0.217 nan 8.240 nan 0.000 0.446 158 F N 2.133 122.052 119.950 -0.051 0.000 2.507 158 F HA 0.538 5.050 4.527 -0.026 0.000 0.328 158 F C 0.587 176.351 175.800 -0.061 0.000 1.136 158 F CA -1.053 56.960 58.000 0.021 0.000 0.930 158 F CB 1.617 40.741 39.000 0.206 0.000 1.166 158 F HN 0.162 nan 8.300 nan 0.000 0.436 159 R N 3.762 124.320 120.500 0.097 0.000 2.388 159 R HA 0.575 4.899 4.340 -0.026 0.000 0.314 159 R C -0.925 175.403 176.300 0.047 0.000 0.959 159 R CA -0.997 55.119 56.100 0.027 0.000 0.851 159 R CB 1.846 32.151 30.300 0.009 0.000 1.168 159 R HN 0.409 nan 8.270 nan 0.000 0.472 160 K N 2.740 123.154 120.400 0.024 0.000 2.502 160 K HA 0.457 4.762 4.320 -0.026 0.000 0.257 160 K C -2.767 173.865 176.600 0.053 0.000 0.938 160 K CA -2.126 54.191 56.287 0.049 0.000 0.819 160 K CB 2.663 35.209 32.500 0.077 0.000 1.333 160 K HN 0.290 nan 8.250 nan 0.000 0.434 161 P HA 0.352 nan 4.420 nan 0.000 0.276 161 P C -0.799 176.572 177.300 0.118 0.000 1.252 161 P CA -0.351 62.764 63.100 0.025 0.000 0.802 161 P CB 0.347 32.036 31.700 -0.018 0.000 1.035 162 F N -1.027 118.941 119.950 0.031 0.000 2.588 162 F HA 0.729 5.240 4.527 -0.027 0.000 0.310 162 F C -1.242 174.591 175.800 0.055 0.000 1.082 162 F CA -1.079 56.944 58.000 0.038 0.000 0.929 162 F CB 1.812 40.845 39.000 0.055 0.000 1.254 162 F HN 0.116 nan 8.300 nan 0.000 0.455 163 N N 3.610 122.429 118.700 0.198 0.000 2.549 163 N HA 0.372 5.096 4.740 -0.026 0.000 0.290 163 N C -0.767 174.863 175.510 0.200 0.000 1.122 163 N CA -0.631 52.491 53.050 0.120 0.000 0.885 163 N CB 1.500 39.995 38.487 0.013 0.000 1.455 163 N HN 0.909 nan 8.380 nan 0.000 0.521 164 I N 0.659 121.398 120.570 0.282 0.000 3.947 164 I HA 0.633 4.787 4.170 -0.026 0.000 0.327 164 I C 0.879 177.093 176.117 0.162 0.000 1.519 164 I CA -0.119 61.309 61.300 0.213 0.000 1.122 164 I CB 0.287 38.431 38.000 0.240 0.000 1.146 164 I HN 0.581 nan 8.210 nan 0.000 0.442 165 G N 2.385 111.256 108.800 0.118 0.000 3.146 165 G HA2 -0.263 3.681 3.960 -0.026 0.000 0.242 165 G HA3 -0.263 3.681 3.960 -0.026 0.000 0.242 165 G C 0.534 175.437 174.900 0.005 0.000 1.853 165 G CA 0.149 45.280 45.100 0.051 0.000 1.465 165 G HN 0.233 nan 8.290 nan 0.000 0.537 166 I N 1.141 121.682 120.570 -0.049 0.000 2.286 166 I HA 0.083 4.237 4.170 -0.026 0.000 0.248 166 I C 0.969 176.875 176.117 -0.353 0.000 1.115 166 I CA 1.108 62.248 61.300 -0.267 0.000 1.392 166 I CB -0.197 37.522 38.000 -0.468 0.000 1.065 166 I HN 0.272 nan 8.210 nan 0.000 0.418 167 Y N 1.301 121.693 120.300 0.154 0.000 2.409 167 Y HA 0.483 5.017 4.550 -0.027 0.000 0.339 167 Y C 0.044 176.075 175.900 0.219 0.000 1.033 167 Y CA -0.932 57.302 58.100 0.223 0.000 1.094 167 Y CB 1.187 39.905 38.460 0.431 0.000 1.210 167 Y HN -0.049 nan 8.280 nan 0.000 0.456 168 K N 0.770 121.247 120.400 0.128 0.000 2.556 168 K HA 0.927 5.231 4.320 -0.026 0.000 0.274 168 K C -0.750 175.389 176.600 -0.768 0.000 0.966 168 K CA -0.945 55.078 56.287 -0.441 0.000 0.865 168 K CB 2.478 34.840 32.500 -0.229 0.000 1.444 168 K HN 0.829 nan 8.250 nan 0.000 0.433 169 G N 0.260 108.297 108.800 -1.272 0.000 2.513 169 G HA2 0.328 4.272 3.960 -0.026 0.000 0.182 169 G HA3 0.328 4.272 3.960 -0.026 0.000 0.182 169 G C -1.398 173.203 174.900 -0.498 0.000 1.190 169 G CA -0.054 44.632 45.100 -0.689 0.000 0.987 169 G HN 1.080 nan 8.290 nan 0.000 0.479 170 T N -1.447 113.112 114.554 0.009 0.000 2.896 170 T HA 0.771 5.105 4.350 -0.026 0.000 0.297 170 T C -0.860 174.031 174.700 0.319 0.000 1.108 170 T CA -0.731 61.465 62.100 0.160 0.000 1.004 170 T CB 1.945 70.855 68.868 0.070 0.000 1.159 170 T HN 0.783 nan 8.240 nan 0.000 0.499 171 L N 1.474 122.781 121.223 0.141 0.000 2.365 171 L HA 0.693 5.017 4.340 -0.026 0.000 0.273 171 L C -1.019 175.725 176.870 -0.209 0.000 1.000 171 L CA -0.858 53.910 54.840 -0.121 0.000 0.819 171 L CB 1.947 43.714 42.059 -0.487 0.000 1.284 171 L HN 0.734 nan 8.230 nan 0.000 0.418 172 D N 2.731 123.058 120.400 -0.122 0.000 2.402 172 D HA 0.389 5.013 4.640 -0.026 0.000 0.252 172 D C -1.541 174.892 176.300 0.222 0.000 1.294 172 D CA -0.179 53.825 54.000 0.006 0.000 0.948 172 D CB 0.855 41.712 40.800 0.094 0.000 1.202 172 D HN 0.020 nan 8.370 nan 0.000 0.561 173 F N 1.097 120.990 119.950 -0.096 0.000 2.495 173 F HA 0.474 4.985 4.527 -0.028 0.000 0.327 173 F C 0.642 176.168 175.800 -0.457 0.000 1.103 173 F CA -0.971 56.793 58.000 -0.393 0.000 0.949 173 F CB 2.151 40.680 39.000 -0.786 0.000 1.142 173 F HN -0.053 nan 8.300 nan 0.000 0.457 174 T N 4.356 118.747 114.554 -0.272 0.000 2.809 174 T HA 0.620 4.955 4.350 -0.026 0.000 0.284 174 T C -1.119 173.465 174.700 -0.192 0.000 0.992 174 T CA -0.336 61.634 62.100 -0.216 0.000 0.957 174 T CB 0.423 69.260 68.868 -0.052 0.000 0.942 174 T HN 0.097 nan 8.240 nan 0.000 0.439 175 F N 1.659 121.608 119.950 -0.001 0.000 2.508 175 F HA 0.621 5.132 4.527 -0.026 0.000 0.325 175 F C 0.642 176.512 175.800 0.117 0.000 1.090 175 F CA -1.074 56.920 58.000 -0.011 0.000 0.945 175 F CB 2.093 40.923 39.000 -0.283 0.000 1.156 175 F HN 0.320 nan 8.300 nan 0.000 0.463 176 T N 2.572 117.369 114.554 0.406 0.000 2.841 176 T HA 0.663 4.997 4.350 -0.026 0.000 0.285 176 T C -1.025 173.889 174.700 0.357 0.000 0.991 176 T CA -0.627 61.678 62.100 0.342 0.000 0.966 176 T CB 1.626 70.618 68.868 0.206 0.000 0.962 176 T HN 0.284 nan 8.240 nan 0.000 0.438 177 V N 3.334 123.440 119.914 0.319 0.000 2.577 177 V HA 0.835 4.939 4.120 -0.026 0.000 0.303 177 V C -0.313 175.808 176.094 0.044 0.000 1.042 177 V CA -0.681 61.731 62.300 0.186 0.000 0.872 177 V CB 1.905 33.728 31.823 -0.000 0.000 0.998 177 V HN 1.107 nan 8.190 nan 0.000 0.423 178 S N 2.053 117.785 115.700 0.053 0.000 2.607 178 S HA 0.612 5.066 4.470 -0.026 0.000 0.273 178 S C -1.319 173.275 174.600 -0.011 0.000 1.148 178 S CA -1.075 57.114 58.200 -0.018 0.000 0.833 178 S CB 1.996 65.226 63.200 0.049 0.000 1.130 178 S HN 0.522 nan 8.310 nan 0.000 0.470 179 D N 1.618 121.986 120.400 -0.055 0.000 2.443 179 D HA 0.281 4.905 4.640 -0.026 0.000 0.239 179 D C -0.704 175.613 176.300 0.029 0.000 1.136 179 D CA 0.747 54.738 54.000 -0.014 0.000 0.879 179 D CB 0.482 41.268 40.800 -0.024 0.000 1.195 179 D HN 0.621 nan 8.370 nan 0.000 0.443 180 D N 0.502 120.924 120.400 0.038 0.000 2.392 180 D HA 0.314 4.938 4.640 -0.026 0.000 0.228 180 D C 0.402 176.714 176.300 0.020 0.000 1.074 180 D CA -0.428 53.578 54.000 0.010 0.000 0.838 180 D CB 0.763 41.542 40.800 -0.034 0.000 1.067 180 D HN 0.444 nan 8.370 nan 0.000 0.511 181 E N 2.092 122.304 120.200 0.020 0.000 2.476 181 E HA 0.109 4.444 4.350 -0.026 0.000 0.199 181 E C 1.023 177.634 176.600 0.018 0.000 1.021 181 E CA 0.277 56.694 56.400 0.029 0.000 0.907 181 E CB -0.237 29.484 29.700 0.036 0.000 0.974 181 E HN 0.571 nan 8.360 nan 0.000 0.489 182 S N 0.219 115.920 115.700 0.003 0.000 2.598 182 S HA 0.139 4.593 4.470 -0.026 0.000 0.256 182 S C 0.561 175.160 174.600 -0.001 0.000 1.350 182 S CA 0.196 58.394 58.200 -0.004 0.000 0.984 182 S CB 0.714 63.902 63.200 -0.019 0.000 0.930 182 S HN 0.232 nan 8.310 nan 0.000 0.577 183 N N 0.368 119.067 118.700 -0.001 0.000 2.236 183 N HA 0.178 4.902 4.740 -0.026 0.000 0.196 183 N C -0.450 175.057 175.510 -0.004 0.000 1.114 183 N CA -0.010 53.044 53.050 0.006 0.000 0.859 183 N CB -0.074 38.421 38.487 0.012 0.000 0.982 183 N HN 0.579 nan 8.380 nan 0.000 0.493 184 E N 1.012 121.200 120.200 -0.021 0.000 2.413 184 E HA -0.009 4.325 4.350 -0.026 0.000 0.263 184 E C 0.019 176.590 176.600 -0.048 0.000 1.015 184 E CA 0.294 56.675 56.400 -0.031 0.000 0.916 184 E CB 0.796 30.471 29.700 -0.043 0.000 0.947 184 E HN -0.084 nan 8.360 nan 0.000 0.440 185 K N 0.995 121.373 120.400 -0.036 0.000 2.270 185 K HA 0.293 4.598 4.320 -0.026 0.000 0.276 185 K C 0.268 176.808 176.600 -0.099 0.000 1.023 185 K CA -0.564 55.697 56.287 -0.042 0.000 0.955 185 K CB 0.857 33.362 32.500 0.007 0.000 0.975 185 K HN 0.456 nan 8.250 nan 0.000 0.471 186 V N -0.862 118.933 119.914 -0.198 0.000 2.914 186 V HA 0.755 4.860 4.120 -0.026 0.000 0.314 186 V C -2.415 173.580 176.094 -0.165 0.000 1.084 186 V CA -2.440 59.708 62.300 -0.254 0.000 0.963 186 V CB 1.699 33.246 31.823 -0.460 0.000 1.025 186 V HN 0.809 nan 8.190 nan 0.000 0.432 187 P HA 0.375 nan 4.420 nan 0.000 0.279 187 P C -0.492 176.922 177.300 0.189 0.000 1.276 187 P CA -0.361 62.794 63.100 0.092 0.000 0.801 187 P CB 0.482 32.180 31.700 -0.003 0.000 1.127 188 H N -1.014 118.123 119.070 0.112 0.000 2.707 188 H HA 0.024 4.564 4.556 -0.026 0.000 0.359 188 H C 1.320 176.631 175.328 -0.028 0.000 1.113 188 H CA -0.713 55.389 56.048 0.091 0.000 1.422 188 H CB 1.634 31.511 29.762 0.191 0.000 1.443 188 H HN 0.105 nan 8.280 nan 0.000 0.591 189 V N 3.455 123.263 119.914 -0.176 0.000 2.469 189 V HA -0.257 3.847 4.120 -0.026 0.000 0.251 189 V C 1.057 177.073 176.094 -0.131 0.000 1.064 189 V CA 1.669 63.826 62.300 -0.237 0.000 1.066 189 V CB -0.609 30.911 31.823 -0.505 0.000 0.667 189 V HN 0.755 nan 8.190 nan 0.000 0.461 190 W N 0.208 121.650 121.300 0.237 0.000 2.421 190 W HA -0.074 4.568 4.660 -0.030 0.000 0.270 190 W C 2.280 178.896 176.519 0.161 0.000 1.233 190 W CA 0.887 58.347 57.345 0.191 0.000 1.226 190 W CB -0.441 29.172 29.460 0.255 0.000 1.121 190 W HN 0.275 nan 8.180 nan 0.000 0.579 191 E N -0.729 119.632 120.200 0.270 0.000 2.338 191 E HA -0.133 4.201 4.350 -0.026 0.000 0.197 191 E C 0.153 176.755 176.600 0.003 0.000 1.007 191 E CA 0.498 56.953 56.400 0.091 0.000 0.849 191 E CB -0.235 29.450 29.700 -0.026 0.000 0.774 191 E HN 0.300 nan 8.360 nan 0.000 0.506 195 P HA -0.160 nan 4.420 nan 0.000 0.219 195 P C 1.140 178.345 177.300 -0.158 0.000 1.146 195 P CA 1.094 64.154 63.100 -0.067 0.000 0.808 195 P CB 0.512 32.185 31.700 -0.045 0.000 0.779 196 K N -0.714 119.505 120.400 -0.302 0.000 2.160 196 K HA -0.177 4.127 4.320 -0.026 0.000 0.206 196 K C 0.923 177.125 176.600 -0.665 0.000 1.047 196 K CA 1.429 57.386 56.287 -0.551 0.000 0.930 196 K CB -0.239 31.753 32.500 -0.847 0.000 0.720 196 K HN 0.149 nan 8.250 nan 0.000 0.450 197 Y N -0.182 120.013 120.300 -0.176 0.000 2.557 197 Y HA 0.214 4.749 4.550 -0.026 0.000 0.247 197 Y C 1.436 177.271 175.900 -0.108 0.000 1.164 197 Y CA -0.466 57.501 58.100 -0.222 0.000 1.218 197 Y CB 0.368 38.468 38.460 -0.600 0.000 1.210 197 Y HN 0.032 nan 8.280 nan 0.000 0.529 198 Q N 0.258 120.076 119.800 0.029 0.000 2.234 198 Q HA -0.169 4.155 4.340 -0.026 0.000 0.206 198 Q C 2.219 178.266 176.000 0.079 0.000 0.980 198 Q CA 1.854 57.696 55.803 0.066 0.000 0.869 198 Q CB -0.049 28.735 28.738 0.076 0.000 0.912 198 Q HN 0.508 nan 8.270 nan 0.000 0.436 199 S N -0.360 115.382 115.700 0.071 0.000 2.515 199 S HA -0.097 4.357 4.470 -0.026 0.000 0.231 199 S C 1.340 175.981 174.600 0.068 0.000 0.987 199 S CA 0.563 58.813 58.200 0.084 0.000 0.936 199 S CB 0.104 63.343 63.200 0.065 0.000 0.766 199 S HN 0.353 nan 8.310 nan 0.000 0.528 200 Q N -0.093 119.749 119.800 0.069 0.000 2.219 200 Q HA 0.405 4.729 4.340 -0.026 0.000 0.209 200 Q C 1.280 177.254 176.000 -0.043 0.000 0.854 200 Q CA -0.215 55.625 55.803 0.062 0.000 0.960 200 Q CB -0.064 28.791 28.738 0.195 0.000 1.116 200 Q HN 0.543 nan 8.270 nan 0.000 0.500 201 I N 1.108 121.575 120.570 -0.171 0.000 2.118 201 I HA -0.389 3.765 4.170 -0.026 0.000 0.241 201 I C 2.640 178.423 176.117 -0.557 0.000 1.070 201 I CA 1.717 62.776 61.300 -0.403 0.000 1.327 201 I CB -0.110 37.451 38.000 -0.731 0.000 1.034 201 I HN 0.356 nan 8.210 nan 0.000 0.405 202 Q N 1.038 120.409 119.800 -0.716 0.000 2.046 202 Q HA -0.265 4.059 4.340 -0.026 0.000 0.200 202 Q C 2.282 178.115 176.000 -0.278 0.000 0.975 202 Q CA 1.705 57.128 55.803 -0.634 0.000 0.836 202 Q CB 0.006 28.419 28.738 -0.542 0.000 0.896 202 Q HN 0.345 nan 8.270 nan 0.000 0.428 203 K N -0.274 120.020 120.400 -0.178 0.000 2.025 203 K HA -0.145 4.159 4.320 -0.026 0.000 0.207 203 K C 1.808 178.360 176.600 -0.080 0.000 1.049 203 K CA 1.388 57.618 56.287 -0.094 0.000 0.933 203 K CB 0.175 32.642 32.500 -0.054 0.000 0.714 203 K HN 0.142 nan 8.250 nan 0.000 0.438 204 E N -0.124 120.029 120.200 -0.078 0.000 2.208 204 E HA -0.078 4.257 4.350 -0.026 0.000 0.193 204 E C 1.987 178.633 176.600 0.075 0.000 0.988 204 E CA 1.010 57.387 56.400 -0.039 0.000 0.828 204 E CB -0.355 29.307 29.700 -0.063 0.000 0.763 204 E HN 0.534 nan 8.360 nan 0.000 0.478 205 G N 1.630 110.418 108.800 -0.020 0.000 2.442 205 G HA2 -0.257 3.687 3.960 -0.026 0.000 0.219 205 G HA3 -0.257 3.687 3.960 -0.026 0.000 0.219 205 G C 1.580 176.541 174.900 0.101 0.000 1.141 205 G CA 0.769 45.876 45.100 0.013 0.000 0.763 205 G HN 0.265 nan 8.290 nan 0.000 0.554 206 L N 0.573 121.809 121.223 0.021 0.000 2.191 206 L HA 0.063 4.388 4.340 -0.026 0.000 0.212 206 L C 2.593 179.473 176.870 0.017 0.000 1.103 206 L CA 1.708 56.556 54.840 0.014 0.000 0.769 206 L CB -0.394 41.654 42.059 -0.018 0.000 0.908 206 L HN 0.160 nan 8.230 nan 0.000 0.438 207 K N -1.296 119.105 120.400 0.003 0.000 2.209 207 K HA -0.135 4.169 4.320 -0.026 0.000 0.204 207 K C 1.569 178.042 176.600 -0.211 0.000 1.048 207 K CA 1.429 57.630 56.287 -0.143 0.000 0.940 207 K CB -0.233 32.098 32.500 -0.283 0.000 0.729 207 K HN 0.286 nan 8.250 nan 0.000 0.451 208 F N -0.264 119.650 119.950 -0.060 0.000 2.765 208 F HA 0.176 4.686 4.527 -0.029 0.000 0.302 208 F C 1.438 177.207 175.800 -0.053 0.000 1.111 208 F CA 0.427 58.410 58.000 -0.028 0.000 1.359 208 F CB 0.562 39.568 39.000 0.009 0.000 1.097 208 F HN 0.156 nan 8.300 nan 0.000 0.577 209 G N 0.766 109.620 108.800 0.090 0.000 2.141 209 G HA2 -0.282 3.662 3.960 -0.026 0.000 0.242 209 G HA3 -0.282 3.662 3.960 -0.026 0.000 0.242 209 G C 0.032 174.946 174.900 0.023 0.000 0.982 209 G CA -0.274 44.844 45.100 0.030 0.000 0.662 209 G HN 0.253 nan 8.290 nan 0.000 0.527 210 L N 0.972 122.224 121.223 0.048 0.000 2.265 210 L HA 0.573 4.897 4.340 -0.026 0.000 0.288 210 L C 0.637 177.504 176.870 -0.006 0.000 1.058 210 L CA -0.711 54.134 54.840 0.008 0.000 0.809 210 L CB 1.253 43.310 42.059 -0.003 0.000 1.179 210 L HN 0.052 nan 8.230 nan 0.000 0.429 211 I N 5.418 125.985 120.570 -0.003 0.000 2.307 211 I HA 0.300 4.454 4.170 -0.026 0.000 0.287 211 I C -0.364 175.761 176.117 0.014 0.000 1.054 211 I CA -0.147 61.154 61.300 0.002 0.000 1.218 211 I CB 0.642 38.651 38.000 0.015 0.000 1.398 211 I HN 0.419 nan 8.210 nan 0.000 0.475 212 L N 6.236 127.450 121.223 -0.015 0.000 2.317 212 L HA 0.635 4.959 4.340 -0.026 0.000 0.281 212 L C 0.139 177.107 176.870 0.164 0.000 1.024 212 L CA -0.302 54.545 54.840 0.011 0.000 0.810 212 L CB 1.841 43.751 42.059 -0.247 0.000 1.240 212 L HN 0.623 nan 8.230 nan 0.000 0.427 213 S N 1.139 117.011 115.700 0.286 0.000 2.618 213 S HA 0.527 4.981 4.470 -0.026 0.000 0.277 213 S C -0.533 174.141 174.600 0.124 0.000 1.138 213 S CA -0.879 57.502 58.200 0.301 0.000 0.844 213 S CB 2.433 65.709 63.200 0.127 0.000 1.127 213 S HN 0.642 nan 8.310 nan 0.000 0.474 214 K N 0.131 120.431 120.400 -0.165 0.000 2.860 214 K HA 0.336 4.640 4.320 -0.026 0.000 0.204 214 K C -0.034 176.402 176.600 -0.274 0.000 1.127 214 K CA -0.087 55.917 56.287 -0.472 0.000 1.050 214 K CB -0.022 31.736 32.500 -1.236 0.000 0.745 214 K HN 0.768 nan 8.250 nan 0.000 0.459 215 K N 0.956 121.278 120.400 -0.130 0.000 2.278 215 K HA 0.422 4.726 4.320 -0.026 0.000 0.289 215 K C 0.591 177.148 176.600 -0.071 0.000 1.080 215 K CA 0.472 56.707 56.287 -0.086 0.000 0.934 215 K CB -0.418 32.058 32.500 -0.039 0.000 1.093 215 K HN 0.527 nan 8.250 nan 0.000 0.459 216 A N 1.561 124.330 122.820 -0.085 0.000 2.826 216 A HA -0.182 4.122 4.320 -0.026 0.000 0.274 216 A C 1.483 179.040 177.584 -0.046 0.000 1.443 216 A CA 2.134 54.134 52.037 -0.061 0.000 0.833 216 A CB -2.510 16.466 19.000 -0.040 0.000 1.023 216 A HN 1.854 nan 8.150 nan 0.000 0.600 217 T N -5.171 109.348 114.554 -0.059 0.000 2.978 217 T HA 0.484 4.819 4.350 -0.026 0.000 0.248 217 T C 2.388 177.089 174.700 0.002 0.000 1.018 217 T CA 1.540 63.636 62.100 -0.007 0.000 1.026 217 T CB 0.536 69.417 68.868 0.022 0.000 1.032 217 T HN 2.356 nan 8.240 nan 0.000 0.485 218 G N 0.485 109.241 108.800 -0.073 0.000 2.175 218 G HA2 -0.151 3.794 3.960 -0.026 0.000 0.244 218 G HA3 -0.151 3.794 3.960 -0.026 0.000 0.244 218 G C 0.189 175.017 174.900 -0.120 0.000 0.982 218 G CA 0.394 45.444 45.100 -0.084 0.000 0.641 218 G HN 1.043 nan 8.290 nan 0.000 0.527 219 T N -1.476 113.005 114.554 -0.121 0.000 2.802 219 T HA 0.484 4.818 4.350 -0.026 0.000 0.311 219 T C -1.308 173.275 174.700 -0.194 0.000 1.405 219 T CA -0.406 61.650 62.100 -0.074 0.000 1.016 219 T CB 0.719 69.762 68.868 0.290 0.000 1.352 219 T HN 0.478 nan 8.240 nan 0.000 0.498 220 W N 1.948 123.089 121.300 -0.266 0.000 2.190 220 W HA 0.541 5.184 4.660 -0.028 0.000 0.330 220 W C -0.179 176.299 176.519 -0.068 0.000 1.299 220 W CA -0.294 56.746 57.345 -0.509 0.000 1.215 220 W CB 0.706 29.273 29.460 -1.489 0.000 1.147 220 W HN 0.362 nan 8.180 nan 0.000 0.563 221 V N 5.063 125.125 119.914 0.247 0.000 2.656 221 V HA 0.214 4.318 4.120 -0.026 0.000 0.307 221 V C -0.594 175.643 176.094 0.239 0.000 1.051 221 V CA -1.219 61.240 62.300 0.266 0.000 0.893 221 V CB 1.655 33.575 31.823 0.162 0.000 0.999 221 V HN 0.267 nan 8.190 nan 0.000 0.426 222 L N 3.824 125.206 121.223 0.266 0.000 2.385 222 L HA 0.376 4.700 4.340 -0.026 0.000 0.285 222 L C 0.953 177.897 176.870 0.124 0.000 1.125 222 L CA 0.610 55.550 54.840 0.168 0.000 0.890 222 L CB -0.003 42.127 42.059 0.118 0.000 1.251 222 L HN 0.604 nan 8.230 nan 0.000 0.445 223 D N 2.657 123.112 120.400 0.092 0.000 2.149 223 D HA -0.059 4.565 4.640 -0.026 0.000 0.201 223 D C 0.428 176.757 176.300 0.048 0.000 0.972 223 D CA 1.093 55.135 54.000 0.070 0.000 0.835 223 D CB 0.341 41.176 40.800 0.058 0.000 0.966 223 D HN 0.786 nan 8.370 nan 0.000 0.476 224 Q N -1.109 118.708 119.800 0.029 0.000 2.702 224 Q HA 0.377 4.701 4.340 -0.026 0.000 0.289 224 Q C -1.858 174.132 176.000 -0.017 0.000 0.923 224 Q CA -0.732 55.073 55.803 0.004 0.000 0.787 224 Q CB 0.782 29.522 28.738 0.003 0.000 1.476 224 Q HN -0.058 nan 8.270 nan 0.000 0.402 225 L N 1.651 122.850 121.223 -0.040 0.000 2.309 225 L HA 0.544 4.868 4.340 -0.026 0.000 0.282 225 L C 0.139 176.975 176.870 -0.058 0.000 1.036 225 L CA -0.898 53.908 54.840 -0.056 0.000 0.806 225 L CB 1.881 43.890 42.059 -0.084 0.000 1.220 225 L HN 0.762 nan 8.230 nan 0.000 0.429 226 S N 3.476 119.150 115.700 -0.044 0.000 2.549 226 S HA 0.218 4.672 4.470 -0.026 0.000 0.279 226 S C -1.289 173.234 174.600 -0.128 0.000 1.321 226 S CA -1.080 57.094 58.200 -0.043 0.000 1.054 226 S CB 0.742 63.959 63.200 0.029 0.000 0.899 226 S HN 0.482 nan 8.310 nan 0.000 0.497 227 P HA 0.082 nan 4.420 nan 0.000 0.237 227 P C 0.173 177.172 177.300 -0.502 0.000 1.178 227 P CA 0.611 63.453 63.100 -0.431 0.000 0.766 227 P CB -0.043 31.283 31.700 -0.624 0.000 0.876 228 F N -0.558 119.366 119.950 -0.043 0.000 2.653 228 F HA 0.385 4.913 4.527 0.003 0.000 0.304 228 F C 1.147 176.910 175.800 -0.062 0.000 1.092 228 F CA 0.070 58.042 58.000 -0.046 0.000 1.279 228 F CB 0.201 39.177 39.000 -0.040 0.000 1.044 228 F HN -0.203 nan 8.300 nan 0.000 0.564 229 K N 0.000 120.423 120.400 0.038 0.000 2.780 229 K HA 0.000 4.304 4.320 -0.026 0.000 0.191 229 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 229 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 229 K HN 0.000 nan 8.250 nan 0.000 0.543