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 2d0j_1_A DATA FIRST_RESID 78 DATA SEQUENCE QLPTIYAITP TYSRPVQKAE LTRLANTFRQ VAQLHWILVE DAAARSELVS DATA SEQUENCE RFLARAGLPS THLHVPTPRR XXXXGLPRAT EQRNAGLAWL RQRHQHQRAQ DATA SEQUENCE PGVLFFADDD NTYSLELFQE MRTTRKVSVW PVGLVGGRRY ERPLVENGKV DATA SEQUENCE VGWYTGWRAD RPFAIDMAGF AVSLQVILSN PKAVFKRRGS QPGMQESDFL DATA SEQUENCE KQITTVEELE PKANNCTKVL VWHTRTEKVN LANEPKYHLD TVKIEV 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 78 Q HA 0.000 nan 4.340 nan 0.000 0.214 78 Q C 0.000 176.005 176.000 0.009 0.000 1.003 78 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 78 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 79 L N 2.125 123.349 121.223 0.002 0.000 2.455 79 L HA 0.334 4.667 4.340 -0.012 0.000 0.272 79 L C -1.911 174.960 176.870 0.003 0.000 1.174 79 L CA -1.474 53.366 54.840 0.000 0.000 0.869 79 L CB 0.143 42.195 42.059 -0.012 0.000 1.130 79 L HN 0.374 nan 8.230 nan 0.000 0.474 80 P HA 0.038 nan 4.420 nan 0.000 0.268 80 P C -0.548 176.749 177.300 -0.004 0.000 1.205 80 P CA -0.157 62.957 63.100 0.023 0.000 0.771 80 P CB 0.500 32.224 31.700 0.041 0.000 0.858 81 T N 3.657 118.199 114.554 -0.019 0.000 2.870 81 T HA 0.249 4.592 4.350 -0.012 0.000 0.300 81 T C 0.558 175.162 174.700 -0.159 0.000 0.989 81 T CA 0.149 62.166 62.100 -0.138 0.000 1.139 81 T CB -0.212 68.503 68.868 -0.255 0.000 0.920 81 T HN 0.210 nan 8.240 nan 0.000 0.537 82 I N 3.881 124.350 120.570 -0.169 0.000 2.312 82 I HA 0.267 4.430 4.170 -0.012 0.000 0.290 82 I C -0.664 175.395 176.117 -0.096 0.000 1.008 82 I CA -0.695 60.584 61.300 -0.036 0.000 1.226 82 I CB 0.658 38.664 38.000 0.010 0.000 1.371 82 I HN 0.615 nan 8.210 nan 0.000 0.468 83 Y N 5.132 125.536 120.300 0.173 0.000 2.326 83 Y HA 0.531 5.074 4.550 -0.012 0.000 0.337 83 Y C 0.525 176.420 175.900 -0.008 0.000 1.023 83 Y CA -0.647 57.541 58.100 0.146 0.000 1.143 83 Y CB 1.492 40.057 38.460 0.174 0.000 1.183 83 Y HN 0.570 nan 8.280 nan 0.000 0.485 84 A N 5.692 128.514 122.820 0.002 0.000 2.258 84 A HA 0.624 4.937 4.320 -0.012 0.000 0.316 84 A C -0.620 176.915 177.584 -0.082 0.000 1.279 84 A CA -0.627 51.139 52.037 -0.451 0.000 0.876 84 A CB -0.025 18.601 19.000 -0.624 0.000 1.170 84 A HN 0.815 nan 8.150 nan 0.000 0.520 85 I N 2.663 123.101 120.570 -0.220 0.000 2.304 85 I HA 0.273 4.436 4.170 -0.012 0.000 0.291 85 I C -0.151 176.022 176.117 0.094 0.000 1.018 85 I CA 0.159 61.464 61.300 0.008 0.000 1.260 85 I CB 1.596 39.632 38.000 0.060 0.000 1.390 85 I HN 0.523 nan 8.210 nan 0.000 0.475 86 T N 7.857 122.492 114.554 0.136 0.000 2.864 86 T HA 0.356 4.699 4.350 -0.012 0.000 0.299 86 T C -2.537 172.199 174.700 0.060 0.000 1.011 86 T CA -1.245 60.959 62.100 0.173 0.000 0.975 86 T CB 1.579 70.686 68.868 0.399 0.000 0.962 86 T HN 0.350 nan 8.240 nan 0.000 0.448 87 P HA 0.491 nan 4.420 nan 0.000 0.282 87 P C -0.544 176.787 177.300 0.052 0.000 1.249 87 P CA -0.278 62.848 63.100 0.043 0.000 0.806 87 P CB 1.578 33.298 31.700 0.034 0.000 0.984 88 T N 1.480 116.063 114.554 0.049 0.000 2.821 88 T HA 0.673 5.016 4.350 -0.012 0.000 0.306 88 T C -1.891 172.887 174.700 0.129 0.000 1.313 88 T CA -0.513 61.613 62.100 0.043 0.000 1.012 88 T CB 0.898 69.713 68.868 -0.087 0.000 1.298 88 T HN 0.459 nan 8.240 nan 0.000 0.502 89 Y N -0.697 119.568 120.300 -0.058 0.000 2.581 89 Y HA 0.747 5.290 4.550 -0.012 0.000 0.337 89 Y C -0.569 175.298 175.900 -0.055 0.000 1.108 89 Y CA -1.130 56.941 58.100 -0.047 0.000 1.033 89 Y CB 0.826 39.262 38.460 -0.039 0.000 1.318 89 Y HN 0.462 nan 8.280 nan 0.000 0.459 90 S N 4.361 120.031 115.700 -0.050 0.000 2.533 90 S HA 0.535 4.998 4.470 -0.012 0.000 0.282 90 S C -0.400 174.102 174.600 -0.164 0.000 1.304 90 S CA -0.428 57.698 58.200 -0.123 0.000 1.063 90 S CB -0.186 62.996 63.200 -0.031 0.000 0.881 90 S HN 0.780 nan 8.310 nan 0.000 0.493 91 R N 1.796 122.156 120.500 -0.234 0.000 2.728 91 R HA 0.324 4.657 4.340 -0.012 0.000 0.274 91 R C -3.186 173.020 176.300 -0.156 0.000 1.032 91 R CA -1.664 54.327 56.100 -0.182 0.000 0.866 91 R CB -0.220 29.899 30.300 -0.302 0.000 1.263 91 R HN 0.199 nan 8.270 nan 0.000 0.475 92 P HA -0.217 nan 4.420 nan 0.000 0.216 92 P C 1.406 178.645 177.300 -0.102 0.000 1.157 92 P CA 1.854 64.903 63.100 -0.085 0.000 0.880 92 P CB 0.107 31.773 31.700 -0.057 0.000 0.791 93 V N -2.548 117.296 119.914 -0.118 0.000 3.510 93 V HA -0.111 4.002 4.120 -0.012 0.000 0.270 93 V C 2.255 178.251 176.094 -0.163 0.000 1.201 93 V CA 1.072 63.300 62.300 -0.120 0.000 1.166 93 V CB -1.380 30.382 31.823 -0.102 0.000 0.825 93 V HN 0.098 nan 8.190 nan 0.000 0.484 94 Q N 1.478 121.150 119.800 -0.213 0.000 2.029 94 Q HA -0.341 3.991 4.340 -0.012 0.000 0.209 94 Q C 2.397 178.244 176.000 -0.255 0.000 0.999 94 Q CA 2.825 58.473 55.803 -0.259 0.000 0.857 94 Q CB -0.257 28.309 28.738 -0.287 0.000 0.926 94 Q HN 0.738 nan 8.270 nan 0.000 0.415 95 K N -0.590 119.677 120.400 -0.223 0.000 2.097 95 K HA -0.163 4.150 4.320 -0.012 0.000 0.206 95 K C 1.959 178.431 176.600 -0.213 0.000 1.049 95 K CA 1.115 57.252 56.287 -0.251 0.000 0.933 95 K CB -0.225 32.195 32.500 -0.133 0.000 0.717 95 K HN 0.328 nan 8.250 nan 0.000 0.442 96 A N 1.581 124.318 122.820 -0.138 0.000 1.877 96 A HA -0.178 4.135 4.320 -0.012 0.000 0.216 96 A C 1.902 179.419 177.584 -0.111 0.000 1.186 96 A CA 1.597 53.577 52.037 -0.094 0.000 0.620 96 A CB -0.465 18.492 19.000 -0.071 0.000 0.822 96 A HN 0.342 nan 8.150 nan 0.000 0.443 97 E N 0.161 120.279 120.200 -0.135 0.000 2.085 97 E HA -0.179 4.164 4.350 -0.012 0.000 0.194 97 E C 2.076 178.595 176.600 -0.135 0.000 0.994 97 E CA 1.201 57.530 56.400 -0.118 0.000 0.801 97 E CB -0.507 29.122 29.700 -0.119 0.000 0.743 97 E HN 0.688 nan 8.360 nan 0.000 0.453 98 L N 0.715 121.788 121.223 -0.250 0.000 2.093 98 L HA -0.144 4.189 4.340 -0.012 0.000 0.208 98 L C 2.575 179.330 176.870 -0.192 0.000 1.085 98 L CA 1.263 55.907 54.840 -0.326 0.000 0.755 98 L CB -0.694 40.819 42.059 -0.911 0.000 0.904 98 L HN 0.106 nan 8.230 nan 0.000 0.435 99 T N 0.100 114.559 114.554 -0.158 0.000 2.674 99 T HA -0.197 4.146 4.350 -0.012 0.000 0.265 99 T C 1.878 176.638 174.700 0.099 0.000 1.039 99 T CA 1.798 64.010 62.100 0.187 0.000 1.150 99 T CB -0.222 68.728 68.868 0.137 0.000 0.864 99 T HN 0.467 nan 8.240 nan 0.000 0.427 100 R N 0.714 121.214 120.500 -0.000 0.000 2.148 100 R HA 0.139 4.472 4.340 -0.012 0.000 0.223 100 R C 2.309 178.553 176.300 -0.092 0.000 1.088 100 R CA 0.712 56.794 56.100 -0.029 0.000 0.985 100 R CB -0.663 29.618 30.300 -0.032 0.000 0.880 100 R HN 0.258 nan 8.270 nan 0.000 0.451 101 L N 1.417 122.549 121.223 -0.150 0.000 2.072 101 L HA 0.088 4.421 4.340 -0.012 0.000 0.205 101 L C 2.442 178.944 176.870 -0.613 0.000 1.079 101 L CA 1.823 56.427 54.840 -0.393 0.000 0.752 101 L CB -0.547 41.279 42.059 -0.388 0.000 0.906 101 L HN 0.272 nan 8.230 nan 0.000 0.436 102 A N -0.627 122.000 122.820 -0.321 0.000 1.972 102 A HA -0.231 4.082 4.320 -0.012 0.000 0.219 102 A C 2.088 179.577 177.584 -0.158 0.000 1.169 102 A CA 1.935 53.808 52.037 -0.273 0.000 0.635 102 A CB -0.981 18.171 19.000 0.253 0.000 0.810 102 A HN 0.682 nan 8.150 nan 0.000 0.446 103 N N -0.980 117.671 118.700 -0.082 0.000 2.289 103 N HA -0.106 4.627 4.740 -0.012 0.000 0.184 103 N C 1.449 176.922 175.510 -0.062 0.000 1.016 103 N CA 1.546 54.565 53.050 -0.051 0.000 0.872 103 N CB -0.073 38.401 38.487 -0.022 0.000 0.973 103 N HN 0.480 nan 8.380 nan 0.000 0.433 104 T N 0.043 114.539 114.554 -0.096 0.000 2.814 104 T HA 0.056 4.399 4.350 -0.012 0.000 0.254 104 T C 1.547 176.253 174.700 0.010 0.000 1.037 104 T CA 0.542 62.635 62.100 -0.011 0.000 1.143 104 T CB -0.325 68.576 68.868 0.054 0.000 0.866 104 T HN 0.192 nan 8.240 nan 0.000 0.431 105 F N 1.454 121.210 119.950 -0.323 0.000 2.202 105 F HA -0.091 4.428 4.527 -0.013 0.000 0.301 105 F C 2.808 178.369 175.800 -0.399 0.000 1.082 105 F CA 0.513 58.214 58.000 -0.499 0.000 1.313 105 F CB -0.168 38.406 39.000 -0.709 0.000 1.024 105 F HN 0.037 nan 8.300 nan 0.000 0.495 106 R N 1.121 121.566 120.500 -0.092 0.000 2.159 106 R HA -0.196 4.137 4.340 -0.012 0.000 0.237 106 R C 1.643 177.881 176.300 -0.104 0.000 1.131 106 R CA 1.441 57.483 56.100 -0.096 0.000 0.982 106 R CB -0.161 30.094 30.300 -0.074 0.000 0.868 106 R HN 0.416 nan 8.270 nan 0.000 0.453 107 Q N -0.302 119.432 119.800 -0.110 0.000 2.425 107 Q HA 0.100 4.433 4.340 -0.012 0.000 0.204 107 Q C -0.188 175.722 176.000 -0.151 0.000 0.933 107 Q CA -0.010 55.732 55.803 -0.101 0.000 0.939 107 Q CB 0.959 29.661 28.738 -0.061 0.000 1.044 107 Q HN 0.083 nan 8.270 nan 0.000 0.513 108 V N 1.821 121.578 119.914 -0.261 0.000 2.461 108 V HA 0.292 4.405 4.120 -0.012 0.000 0.275 108 V C 0.317 176.270 176.094 -0.236 0.000 1.047 108 V CA -0.690 61.402 62.300 -0.347 0.000 0.955 108 V CB 0.773 32.152 31.823 -0.741 0.000 0.988 108 V HN 0.182 nan 8.190 nan 0.000 0.471 109 A N 4.889 127.612 122.820 -0.161 0.000 2.462 109 A HA 0.374 4.687 4.320 -0.012 0.000 0.243 109 A C 0.814 178.327 177.584 -0.119 0.000 1.076 109 A CA -0.151 51.819 52.037 -0.111 0.000 0.773 109 A CB -0.008 18.949 19.000 -0.072 0.000 1.010 109 A HN 0.949 nan 8.150 nan 0.000 0.493 110 Q N -1.350 118.394 119.800 -0.095 0.000 2.452 110 Q HA -0.206 4.127 4.340 -0.012 0.000 0.318 110 Q C -0.720 175.198 176.000 -0.138 0.000 1.386 110 Q CA 1.150 56.898 55.803 -0.091 0.000 0.872 110 Q CB -1.677 27.020 28.738 -0.069 0.000 1.151 110 Q HN 0.723 nan 8.270 nan 0.000 0.417 111 L N 0.184 121.311 121.223 -0.160 0.000 2.329 111 L HA 0.605 4.938 4.340 -0.012 0.000 0.279 111 L C -0.396 176.406 176.870 -0.114 0.000 1.014 111 L CA -0.942 53.773 54.840 -0.208 0.000 0.814 111 L CB 1.350 43.195 42.059 -0.356 0.000 1.257 111 L HN 0.255 nan 8.230 nan 0.000 0.424 112 H N 3.569 122.517 119.070 -0.202 0.000 2.547 112 H HA 0.301 4.850 4.556 -0.012 0.000 0.342 112 H C -1.740 173.668 175.328 0.134 0.000 1.048 112 H CA -0.365 55.663 56.048 -0.034 0.000 1.204 112 H CB 1.097 30.827 29.762 -0.054 0.000 1.493 112 H HN 0.632 nan 8.280 nan 0.000 0.511 113 W N 7.921 128.993 121.300 -0.381 0.000 2.308 113 W HA 0.344 4.997 4.660 -0.010 0.000 0.311 113 W C -1.107 175.291 176.519 -0.201 0.000 1.088 113 W CA -1.401 55.827 57.345 -0.195 0.000 1.309 113 W CB 0.134 29.549 29.460 -0.075 0.000 1.229 113 W HN 0.555 nan 8.180 nan 0.000 0.427 114 I N 8.266 128.893 120.570 0.096 0.000 2.287 114 I HA 0.070 4.233 4.170 -0.012 0.000 0.290 114 I C -0.366 175.602 176.117 -0.249 0.000 1.069 114 I CA -0.894 60.338 61.300 -0.114 0.000 1.237 114 I CB 0.452 38.455 38.000 0.006 0.000 1.418 114 I HN 0.060 nan 8.210 nan 0.000 0.481 115 L N 8.907 129.844 121.223 -0.478 0.000 2.257 115 L HA 0.446 4.779 4.340 -0.012 0.000 0.290 115 L C -0.428 176.299 176.870 -0.237 0.000 1.044 115 L CA -0.221 54.291 54.840 -0.547 0.000 0.810 115 L CB 1.306 42.790 42.059 -0.959 0.000 1.193 115 L HN 0.250 nan 8.230 nan 0.000 0.425 116 V N 5.167 125.007 119.914 -0.123 0.000 2.313 116 V HA 0.373 4.486 4.120 -0.012 0.000 0.278 116 V C 0.161 176.268 176.094 0.022 0.000 1.017 116 V CA -0.800 61.490 62.300 -0.016 0.000 0.823 116 V CB 0.922 32.748 31.823 0.004 0.000 1.010 116 V HN 0.696 nan 8.190 nan 0.000 0.443 117 E N 2.701 122.951 120.200 0.083 0.000 2.360 117 E HA 0.094 4.437 4.350 -0.012 0.000 0.269 117 E C -0.417 176.244 176.600 0.103 0.000 1.022 117 E CA -0.298 56.158 56.400 0.094 0.000 0.887 117 E CB 1.027 30.811 29.700 0.140 0.000 0.990 117 E HN 0.650 nan 8.360 nan 0.000 0.426 118 D N 2.733 123.191 120.400 0.097 0.000 2.483 118 D HA 0.328 4.961 4.640 -0.012 0.000 0.220 118 D C -1.254 175.093 176.300 0.079 0.000 1.173 118 D CA -0.097 53.950 54.000 0.078 0.000 0.964 118 D CB -0.156 40.683 40.800 0.065 0.000 1.046 118 D HN 0.481 nan 8.370 nan 0.000 0.517 119 A N 1.861 124.734 122.820 0.087 0.000 2.586 119 A HA 0.616 4.929 4.320 -0.012 0.000 0.291 119 A C 0.350 177.990 177.584 0.093 0.000 1.062 119 A CA -0.137 51.937 52.037 0.061 0.000 0.666 119 A CB 0.480 19.496 19.000 0.026 0.000 1.281 119 A HN 0.295 nan 8.150 nan 0.000 0.421 120 A N -0.456 122.387 122.820 0.039 0.000 2.167 120 A HA 0.590 4.903 4.320 -0.012 0.000 0.214 120 A C 1.016 178.569 177.584 -0.052 0.000 1.151 120 A CA 1.926 53.996 52.037 0.056 0.000 0.735 120 A CB -0.394 18.617 19.000 0.018 0.000 0.802 120 A HN 2.560 nan 8.150 nan 0.000 0.467 121 A N -1.123 121.521 122.820 -0.294 0.000 2.608 121 A HA 0.618 4.931 4.320 -0.012 0.000 0.292 121 A C -0.559 176.655 177.584 -0.617 0.000 1.066 121 A CA -0.884 50.720 52.037 -0.721 0.000 0.676 121 A CB 0.593 19.393 19.000 -0.332 0.000 1.277 121 A HN 0.260 nan 8.150 nan 0.000 0.413 122 R N 1.063 121.147 120.500 -0.694 0.000 2.522 122 R HA 0.326 4.659 4.340 -0.012 0.000 0.284 122 R C 0.586 176.807 176.300 -0.132 0.000 1.032 122 R CA 0.691 56.585 56.100 -0.343 0.000 1.049 122 R CB 0.410 30.434 30.300 -0.460 0.000 0.956 122 R HN 0.836 nan 8.270 nan 0.000 0.422 123 S N 1.338 117.037 115.700 -0.002 0.000 2.610 123 S HA 0.099 4.562 4.470 -0.012 0.000 0.273 123 S C 0.808 175.430 174.600 0.037 0.000 1.274 123 S CA -0.911 57.290 58.200 0.001 0.000 1.023 123 S CB 1.754 64.955 63.200 0.001 0.000 0.962 123 S HN 0.628 nan 8.310 nan 0.000 0.523 124 E N 0.380 120.587 120.200 0.012 0.000 2.110 124 E HA -0.124 4.219 4.350 -0.012 0.000 0.193 124 E C 1.776 178.395 176.600 0.032 0.000 0.988 124 E CA 0.902 57.315 56.400 0.021 0.000 0.804 124 E CB -0.259 29.444 29.700 0.005 0.000 0.745 124 E HN 0.704 nan 8.360 nan 0.000 0.458 125 L N 0.779 122.011 121.223 0.016 0.000 1.989 125 L HA -0.225 4.108 4.340 -0.012 0.000 0.211 125 L C 2.334 179.224 176.870 0.033 0.000 1.071 125 L CA 1.288 56.136 54.840 0.014 0.000 0.749 125 L CB -0.145 41.901 42.059 -0.022 0.000 0.890 125 L HN -0.013 nan 8.230 nan 0.000 0.431 126 V N -0.945 118.971 119.914 0.002 0.000 2.427 126 V HA -0.222 3.891 4.120 -0.012 0.000 0.248 126 V C 2.545 178.607 176.094 -0.053 0.000 1.051 126 V CA 1.768 64.031 62.300 -0.061 0.000 1.048 126 V CB -0.262 31.462 31.823 -0.165 0.000 0.666 126 V HN 0.450 nan 8.190 nan 0.000 0.456 127 S N -0.211 115.540 115.700 0.085 0.000 2.356 127 S HA -0.183 4.279 4.470 -0.012 0.000 0.223 127 S C 2.127 176.759 174.600 0.053 0.000 1.032 127 S CA 1.506 59.782 58.200 0.126 0.000 1.005 127 S CB -0.277 63.014 63.200 0.152 0.000 0.867 127 S HN 0.541 nan 8.310 nan 0.000 0.449 128 R N 0.036 120.569 120.500 0.054 0.000 2.073 128 R HA -0.046 4.287 4.340 -0.012 0.000 0.234 128 R C 2.111 178.427 176.300 0.028 0.000 1.134 128 R CA 1.562 57.683 56.100 0.035 0.000 0.952 128 R CB -0.559 29.766 30.300 0.041 0.000 0.850 128 R HN 0.415 nan 8.270 nan 0.000 0.433 129 F N 1.685 121.601 119.950 -0.056 0.000 2.065 129 F HA -0.245 4.275 4.527 -0.012 0.000 0.298 129 F C 1.935 177.707 175.800 -0.046 0.000 1.112 129 F CA 1.627 59.596 58.000 -0.052 0.000 1.212 129 F CB -0.231 38.724 39.000 -0.075 0.000 0.975 129 F HN -0.087 nan 8.300 nan 0.000 0.476 130 L N -0.064 121.105 121.223 -0.088 0.000 2.083 130 L HA -0.209 4.123 4.340 -0.012 0.000 0.209 130 L C 2.754 179.531 176.870 -0.155 0.000 1.083 130 L CA 1.048 55.793 54.840 -0.159 0.000 0.752 130 L CB -1.186 40.793 42.059 -0.134 0.000 0.899 130 L HN 0.297 nan 8.230 nan 0.000 0.433 131 A N 0.265 123.022 122.820 -0.105 0.000 2.019 131 A HA -0.148 4.165 4.320 -0.012 0.000 0.219 131 A C 2.215 179.734 177.584 -0.108 0.000 1.164 131 A CA 1.315 53.307 52.037 -0.074 0.000 0.644 131 A CB -0.306 18.673 19.000 -0.036 0.000 0.805 131 A HN 0.418 nan 8.150 nan 0.000 0.449 132 R N -1.122 119.271 120.500 -0.177 0.000 2.397 132 R HA 0.348 4.681 4.340 -0.012 0.000 0.241 132 R C 1.831 177.968 176.300 -0.271 0.000 0.914 132 R CA 0.530 56.520 56.100 -0.184 0.000 1.071 132 R CB 0.056 30.262 30.300 -0.157 0.000 1.116 132 R HN 0.380 nan 8.270 nan 0.000 0.524 133 A N 1.177 123.767 122.820 -0.384 0.000 2.067 133 A HA 0.085 4.398 4.320 -0.012 0.000 0.219 133 A C 1.594 179.071 177.584 -0.179 0.000 1.158 133 A CA 1.086 52.877 52.037 -0.411 0.000 0.661 133 A CB -0.489 18.243 19.000 -0.447 0.000 0.801 133 A HN 0.411 nan 8.150 nan 0.000 0.452 134 G N -0.890 107.838 108.800 -0.120 0.000 2.246 134 G HA2 -0.126 3.827 3.960 -0.012 0.000 0.273 134 G HA3 -0.126 3.827 3.960 -0.012 0.000 0.273 134 G C -0.061 174.811 174.900 -0.046 0.000 1.055 134 G CA 0.586 45.644 45.100 -0.071 0.000 0.851 134 G HN 1.768 nan 8.290 nan 0.000 0.500 135 L N -3.337 117.872 121.223 -0.024 0.000 2.556 135 L HA 0.804 5.137 4.340 -0.012 0.000 0.257 135 L C -2.383 174.494 176.870 0.012 0.000 0.955 135 L CA -2.326 52.510 54.840 -0.006 0.000 0.850 135 L CB 1.701 43.757 42.059 -0.005 0.000 1.398 135 L HN -0.050 nan 8.230 nan 0.000 0.412 136 P HA 0.203 nan 4.420 nan 0.000 0.264 136 P C -0.682 176.492 177.300 -0.210 0.000 1.193 136 P CA 0.248 63.345 63.100 -0.005 0.000 0.763 136 P CB 1.242 33.014 31.700 0.119 0.000 0.810 137 S N 1.234 116.782 115.700 -0.253 0.000 2.625 137 S HA 0.648 5.111 4.470 -0.012 0.000 0.271 137 S C -0.938 173.515 174.600 -0.244 0.000 1.161 137 S CA -0.707 57.254 58.200 -0.397 0.000 0.820 137 S CB 1.605 64.728 63.200 -0.129 0.000 1.137 137 S HN 0.334 nan 8.310 nan 0.000 0.470 138 T N 1.475 115.868 114.554 -0.269 0.000 2.881 138 T HA 0.412 4.755 4.350 -0.012 0.000 0.291 138 T C -1.276 173.283 174.700 -0.235 0.000 0.990 138 T CA -0.374 61.569 62.100 -0.261 0.000 0.976 138 T CB 0.630 69.082 68.868 -0.694 0.000 0.970 138 T HN 0.751 nan 8.240 nan 0.000 0.438 139 H N 4.595 123.522 119.070 -0.238 0.000 2.690 139 H HA 0.604 5.153 4.556 -0.012 0.000 0.289 139 H C -0.717 174.529 175.328 -0.138 0.000 1.089 139 H CA -0.738 55.198 56.048 -0.186 0.000 1.299 139 H CB 0.352 30.047 29.762 -0.112 0.000 1.405 139 H HN 0.403 nan 8.280 nan 0.000 0.463 140 L N 4.268 125.533 121.223 0.070 0.000 2.286 140 L HA 0.456 4.789 4.340 -0.012 0.000 0.265 140 L C -0.740 176.177 176.870 0.079 0.000 1.012 140 L CA -1.153 53.668 54.840 -0.031 0.000 0.818 140 L CB 1.997 43.996 42.059 -0.099 0.000 1.337 140 L HN 0.802 nan 8.230 nan 0.000 0.438 141 H N -1.471 117.575 119.070 -0.041 0.000 3.085 141 H HA 0.807 5.356 4.556 -0.012 0.000 0.356 141 H C -1.756 173.567 175.328 -0.009 0.000 1.178 141 H CA -0.950 55.085 56.048 -0.022 0.000 1.214 141 H CB 1.633 31.362 29.762 -0.054 0.000 1.881 141 H HN 0.237 nan 8.280 nan 0.000 0.538 142 V N 3.058 123.008 119.914 0.060 0.000 2.775 142 V HA 0.321 4.434 4.120 -0.012 0.000 0.295 142 V C -2.719 173.410 176.094 0.058 0.000 1.226 142 V CA -1.337 60.977 62.300 0.023 0.000 0.934 142 V CB 2.178 33.991 31.823 -0.016 0.000 1.056 142 V HN 0.751 nan 8.190 nan 0.000 0.436 143 P HA 0.278 nan 4.420 nan 0.000 0.271 143 P C -0.329 176.980 177.300 0.015 0.000 1.218 143 P CA 0.097 63.221 63.100 0.040 0.000 0.780 143 P CB 0.507 32.231 31.700 0.039 0.000 0.901 144 T N 4.593 119.145 114.554 -0.003 0.000 2.744 144 T HA 0.354 4.697 4.350 -0.012 0.000 0.291 144 T C -1.978 172.709 174.700 -0.021 0.000 0.957 144 T CA -1.063 61.024 62.100 -0.021 0.000 1.002 144 T CB 0.033 68.871 68.868 -0.052 0.000 0.919 144 T HN 0.295 nan 8.240 nan 0.000 0.468 145 P HA 0.123 nan 4.420 nan 0.000 0.272 145 P C -0.400 176.888 177.300 -0.021 0.000 1.248 145 P CA -0.692 62.401 63.100 -0.012 0.000 0.799 145 P CB 0.394 32.090 31.700 -0.007 0.000 0.997 146 R N 0.645 121.135 120.500 -0.017 0.000 3.072 146 R HA 0.089 4.422 4.340 -0.012 0.000 0.220 146 R C 0.265 176.550 176.300 -0.025 0.000 1.627 146 R CA 0.511 56.598 56.100 -0.021 0.000 1.079 146 R CB -1.237 29.055 30.300 -0.014 0.000 1.217 146 R HN 0.195 nan 8.270 nan 0.000 0.615 153 L N 1.914 123.108 121.223 -0.049 0.000 2.334 153 L HA 0.547 4.880 4.340 -0.012 0.000 0.275 153 L C -1.436 175.385 176.870 -0.080 0.000 1.036 153 L CA -2.017 52.793 54.840 -0.051 0.000 0.807 153 L CB 1.809 43.846 42.059 -0.036 0.000 1.231 153 L HN 0.107 nan 8.230 nan 0.000 0.438 154 P HA 0.138 nan 4.420 nan 0.000 0.271 154 P C -1.098 176.133 177.300 -0.115 0.000 1.226 154 P CA -0.240 62.791 63.100 -0.115 0.000 0.765 154 P CB 0.700 32.328 31.700 -0.119 0.000 0.835 155 R N 2.155 122.575 120.500 -0.134 0.000 2.867 155 R HA 0.743 5.076 4.340 -0.012 0.000 0.227 155 R C 0.453 176.667 176.300 -0.144 0.000 1.372 155 R CA -0.407 55.611 56.100 -0.137 0.000 1.083 155 R CB -0.214 29.985 30.300 -0.167 0.000 1.596 155 R HN 0.313 nan 8.270 nan 0.000 0.522 156 A N -1.391 121.354 122.820 -0.124 0.000 3.383 156 A HA -0.228 4.085 4.320 -0.012 0.000 0.264 156 A C 1.514 179.021 177.584 -0.127 0.000 1.154 156 A CA 1.563 53.536 52.037 -0.106 0.000 1.179 156 A CB -2.681 16.254 19.000 -0.109 0.000 1.133 156 A HN 0.856 nan 8.150 nan 0.000 0.933 157 T N -0.045 114.428 114.554 -0.135 0.000 2.665 157 T HA -0.196 4.147 4.350 -0.012 0.000 0.268 157 T C 1.513 176.196 174.700 -0.029 0.000 1.035 157 T CA 2.150 64.180 62.100 -0.118 0.000 1.151 157 T CB -0.308 68.525 68.868 -0.059 0.000 0.862 157 T HN 0.751 nan 8.240 nan 0.000 0.438 158 E N 1.017 121.208 120.200 -0.014 0.000 2.077 158 E HA -0.108 4.235 4.350 -0.012 0.000 0.193 158 E C 2.482 179.098 176.600 0.027 0.000 0.989 158 E CA 0.937 57.347 56.400 0.015 0.000 0.800 158 E CB -0.289 29.415 29.700 0.006 0.000 0.746 158 E HN 0.439 nan 8.360 nan 0.000 0.452 159 Q N 0.219 120.025 119.800 0.011 0.000 2.079 159 Q HA -0.006 4.327 4.340 -0.012 0.000 0.200 159 Q C 2.075 178.112 176.000 0.062 0.000 0.974 159 Q CA 1.270 57.091 55.803 0.029 0.000 0.840 159 Q CB -0.099 28.652 28.738 0.021 0.000 0.898 159 Q HN 0.171 nan 8.270 nan 0.000 0.430 160 R N 0.311 120.837 120.500 0.044 0.000 2.081 160 R HA -0.071 4.261 4.340 -0.012 0.000 0.235 160 R C 1.773 178.212 176.300 0.231 0.000 1.131 160 R CA 1.304 57.477 56.100 0.121 0.000 0.960 160 R CB -0.402 29.822 30.300 -0.127 0.000 0.856 160 R HN 0.319 nan 8.270 nan 0.000 0.436 161 N N 0.899 119.714 118.700 0.191 0.000 2.223 161 N HA -0.115 4.618 4.740 -0.012 0.000 0.185 161 N C 1.679 177.282 175.510 0.154 0.000 1.016 161 N CA 1.340 54.502 53.050 0.188 0.000 0.863 161 N CB -0.250 38.322 38.487 0.143 0.000 0.983 161 N HN 0.230 nan 8.380 nan 0.000 0.429 162 A N 0.657 123.550 122.820 0.121 0.000 1.933 162 A HA -0.025 4.288 4.320 -0.012 0.000 0.218 162 A C 2.380 180.061 177.584 0.162 0.000 1.175 162 A CA 1.894 53.995 52.037 0.106 0.000 0.628 162 A CB -1.104 17.929 19.000 0.055 0.000 0.814 162 A HN 0.354 nan 8.150 nan 0.000 0.444 163 G N -0.309 108.598 108.800 0.178 0.000 2.402 163 G HA2 -0.129 3.824 3.960 -0.012 0.000 0.216 163 G HA3 -0.129 3.824 3.960 -0.012 0.000 0.216 163 G C 1.552 176.612 174.900 0.266 0.000 1.162 163 G CA 0.958 46.189 45.100 0.220 0.000 0.777 163 G HN 0.429 nan 8.290 nan 0.000 0.539 164 L N 0.605 121.977 121.223 0.249 0.000 2.046 164 L HA -0.057 4.276 4.340 -0.012 0.000 0.208 164 L C 3.417 180.377 176.870 0.151 0.000 1.077 164 L CA 1.022 55.987 54.840 0.210 0.000 0.747 164 L CB -0.378 41.810 42.059 0.214 0.000 0.896 164 L HN 0.312 nan 8.230 nan 0.000 0.432 165 A N -0.643 122.266 122.820 0.150 0.000 1.877 165 A HA -0.283 4.030 4.320 -0.012 0.000 0.216 165 A C 2.000 179.645 177.584 0.103 0.000 1.186 165 A CA 1.609 53.709 52.037 0.105 0.000 0.620 165 A CB -1.108 17.951 19.000 0.100 0.000 0.822 165 A HN 0.619 nan 8.150 nan 0.000 0.443 166 W N 0.178 121.483 121.300 0.009 0.000 2.338 166 W HA -0.163 4.489 4.660 -0.013 0.000 0.304 166 W C 1.714 178.223 176.519 -0.017 0.000 1.212 166 W CA 1.832 59.176 57.345 -0.003 0.000 1.264 166 W CB -0.370 29.097 29.460 0.011 0.000 1.142 166 W HN 0.274 nan 8.180 nan 0.000 0.512 167 L N 1.289 122.542 121.223 0.049 0.000 1.994 167 L HA -0.152 4.180 4.340 -0.012 0.000 0.208 167 L C 2.635 179.394 176.870 -0.184 0.000 1.071 167 L CA 2.070 56.814 54.840 -0.159 0.000 0.745 167 L CB -1.148 40.874 42.059 -0.062 0.000 0.892 167 L HN -0.062 nan 8.230 nan 0.000 0.431 168 R N -1.093 119.343 120.500 -0.106 0.000 2.152 168 R HA -0.179 4.154 4.340 -0.012 0.000 0.232 168 R C 2.108 178.313 176.300 -0.158 0.000 1.117 168 R CA 1.191 57.229 56.100 -0.103 0.000 0.981 168 R CB -0.304 29.970 30.300 -0.044 0.000 0.870 168 R HN 0.509 nan 8.270 nan 0.000 0.451 169 Q N 0.623 120.296 119.800 -0.211 0.000 2.302 169 Q HA -0.058 4.275 4.340 -0.012 0.000 0.202 169 Q C 1.910 177.689 176.000 -0.369 0.000 0.936 169 Q CA 0.823 56.478 55.803 -0.246 0.000 0.886 169 Q CB 0.077 28.698 28.738 -0.196 0.000 0.986 169 Q HN 0.073 nan 8.270 nan 0.000 0.487 170 R N 0.330 120.480 120.500 -0.583 0.000 2.115 170 R HA -0.057 4.276 4.340 -0.012 0.000 0.230 170 R C -0.200 175.748 176.300 -0.587 0.000 1.111 170 R CA 0.761 56.404 56.100 -0.762 0.000 0.976 170 R CB -0.202 29.285 30.300 -1.356 0.000 0.870 170 R HN 0.282 nan 8.270 nan 0.000 0.445 171 H N 0.340 119.186 119.070 -0.374 0.000 2.597 171 H HA 0.218 4.767 4.556 -0.011 0.000 0.303 171 H C -0.325 174.841 175.328 -0.269 0.000 1.057 171 H CA -0.481 55.411 56.048 -0.260 0.000 1.261 171 H CB 1.443 31.079 29.762 -0.210 0.000 1.397 171 H HN -0.021 nan 8.280 nan 0.000 0.461 172 Q N 1.483 121.189 119.800 -0.157 0.000 2.382 172 Q HA 0.045 4.378 4.340 -0.012 0.000 0.229 172 Q C 0.250 176.157 176.000 -0.155 0.000 1.006 172 Q CA -0.209 55.481 55.803 -0.189 0.000 0.916 172 Q CB 0.618 29.291 28.738 -0.108 0.000 1.235 172 Q HN 0.674 nan 8.270 nan 0.000 0.512 173 H N 2.372 121.438 119.070 -0.007 0.000 2.832 173 H HA -0.035 4.514 4.556 -0.012 0.000 0.297 173 H C 0.508 175.837 175.328 0.001 0.000 1.103 173 H CA 0.398 56.446 56.048 -0.002 0.000 1.201 173 H CB -0.432 29.326 29.762 -0.007 0.000 1.291 173 H HN 0.638 nan 8.280 nan 0.000 0.614 174 Q N 1.272 121.115 119.800 0.072 0.000 1.369 174 Q HA -0.037 4.296 4.340 -0.012 0.000 0.837 174 Q C 1.582 177.614 176.000 0.054 0.000 0.905 174 Q CA 0.436 56.269 55.803 0.050 0.000 0.819 174 Q CB 0.149 28.900 28.738 0.022 0.000 2.343 174 Q HN 0.245 nan 8.270 nan 0.000 0.188 175 R N -0.877 119.649 120.500 0.043 0.000 2.582 175 R HA 0.419 4.752 4.340 -0.012 0.000 0.285 175 R C -0.626 175.701 176.300 0.045 0.000 0.940 175 R CA 0.533 56.658 56.100 0.042 0.000 1.072 175 R CB 0.373 30.691 30.300 0.031 0.000 1.527 175 R HN 0.363 nan 8.270 nan 0.000 0.538 176 A N 3.320 126.172 122.820 0.053 0.000 2.273 176 A HA 0.433 4.746 4.320 -0.012 0.000 0.320 176 A C -0.037 177.610 177.584 0.104 0.000 1.358 176 A CA -0.523 51.554 52.037 0.067 0.000 0.910 176 A CB 0.550 19.587 19.000 0.061 0.000 1.159 176 A HN 0.310 nan 8.150 nan 0.000 0.526 177 Q N 2.597 122.445 119.800 0.079 0.000 2.106 177 Q HA 0.225 4.558 4.340 -0.012 0.000 0.273 177 Q C -2.780 173.237 176.000 0.028 0.000 0.853 177 Q CA -1.021 54.813 55.803 0.052 0.000 1.118 177 Q CB -0.033 28.709 28.738 0.007 0.000 1.240 177 Q HN 0.519 nan 8.270 nan 0.000 0.445 178 P HA 0.578 nan 4.420 nan 0.000 0.274 178 P C 0.073 177.430 177.300 0.095 0.000 1.231 178 P CA 0.502 63.642 63.100 0.067 0.000 0.790 178 P CB 1.456 33.196 31.700 0.065 0.000 0.951 179 G N -0.332 108.527 108.800 0.098 0.000 2.347 179 G HA2 0.386 4.339 3.960 -0.012 0.000 0.321 179 G HA3 0.386 4.339 3.960 -0.012 0.000 0.321 179 G C -1.362 173.635 174.900 0.163 0.000 1.412 179 G CA -0.224 44.966 45.100 0.150 0.000 0.990 179 G HN 0.714 nan 8.290 nan 0.000 0.637 180 V N -1.812 118.230 119.914 0.212 0.000 3.114 180 V HA 0.963 5.076 4.120 -0.012 0.000 0.308 180 V C -0.337 175.943 176.094 0.310 0.000 1.168 180 V CA -0.619 61.816 62.300 0.226 0.000 1.015 180 V CB 1.585 33.524 31.823 0.192 0.000 1.050 180 V HN 2.094 nan 8.190 nan 0.000 0.433 181 L N 1.440 122.834 121.223 0.285 0.000 2.393 181 L HA 1.041 5.374 4.340 -0.012 0.000 0.260 181 L C -0.874 176.119 176.870 0.205 0.000 1.002 181 L CA -0.701 54.287 54.840 0.246 0.000 0.818 181 L CB 2.137 44.256 42.059 0.100 0.000 1.369 181 L HN 1.024 nan 8.230 nan 0.000 0.412 182 F N -0.634 119.207 119.950 -0.182 0.000 2.664 182 F HA 0.811 5.333 4.527 -0.009 0.000 0.317 182 F C -1.833 173.681 175.800 -0.477 0.000 1.108 182 F CA -1.679 56.180 58.000 -0.234 0.000 0.957 182 F CB 1.260 40.332 39.000 0.120 0.000 1.365 182 F HN 0.291 nan 8.300 nan 0.000 0.475 183 F N 1.801 121.730 119.950 -0.036 0.000 2.388 183 F HA 0.738 5.257 4.527 -0.013 0.000 0.358 183 F C 0.141 175.957 175.800 0.027 0.000 1.122 183 F CA -0.930 57.002 58.000 -0.113 0.000 1.056 183 F CB 1.635 40.563 39.000 -0.119 0.000 1.155 183 F HN 0.841 nan 8.300 nan 0.000 0.461 184 A N 3.250 126.129 122.820 0.100 0.000 2.323 184 A HA 0.516 4.829 4.320 -0.012 0.000 0.305 184 A C -0.656 177.128 177.584 0.333 0.000 1.275 184 A CA -0.836 51.423 52.037 0.369 0.000 0.804 184 A CB 0.171 19.408 19.000 0.394 0.000 1.152 184 A HN 0.585 nan 8.150 nan 0.000 0.487 185 D N 1.559 122.128 120.400 0.282 0.000 2.378 185 D HA 0.102 4.735 4.640 -0.012 0.000 0.238 185 D C 0.900 177.313 176.300 0.188 0.000 1.180 185 D CA 0.484 54.583 54.000 0.165 0.000 0.895 185 D CB 0.855 41.688 40.800 0.055 0.000 1.192 185 D HN 0.687 nan 8.370 nan 0.000 0.438 186 D N -0.522 119.951 120.400 0.122 0.000 2.371 186 D HA -0.147 4.486 4.640 -0.012 0.000 0.221 186 D C 0.362 176.688 176.300 0.043 0.000 0.986 186 D CA 0.539 54.595 54.000 0.093 0.000 0.899 186 D CB -0.096 40.718 40.800 0.024 0.000 0.902 186 D HN 0.352 nan 8.370 nan 0.000 0.530 187 D N -1.365 119.060 120.400 0.042 0.000 2.469 187 D HA 0.051 4.684 4.640 -0.012 0.000 0.215 187 D C -0.263 176.068 176.300 0.051 0.000 1.154 187 D CA -0.603 53.408 54.000 0.019 0.000 0.832 187 D CB -1.193 39.600 40.800 -0.011 0.000 1.008 187 D HN 0.118 nan 8.370 nan 0.000 0.506 188 N N 0.051 118.816 118.700 0.109 0.000 2.503 188 N HA 0.246 4.979 4.740 -0.012 0.000 0.267 188 N C -0.581 175.009 175.510 0.135 0.000 1.214 188 N CA 0.206 53.330 53.050 0.124 0.000 0.959 188 N CB 0.785 39.374 38.487 0.169 0.000 1.142 188 N HN -0.096 nan 8.380 nan 0.000 0.455 189 T N 1.906 116.518 114.554 0.097 0.000 2.795 189 T HA 0.317 4.660 4.350 -0.012 0.000 0.282 189 T C -1.022 173.766 174.700 0.147 0.000 0.980 189 T CA -0.209 61.990 62.100 0.166 0.000 1.012 189 T CB 0.262 69.208 68.868 0.129 0.000 0.936 189 T HN 0.246 nan 8.240 nan 0.000 0.457 190 Y N 0.968 121.467 120.300 0.331 0.000 2.409 190 Y HA 0.523 5.065 4.550 -0.013 0.000 0.343 190 Y C 0.601 176.684 175.900 0.305 0.000 0.973 190 Y CA -0.810 57.473 58.100 0.305 0.000 1.064 190 Y CB 1.954 40.626 38.460 0.354 0.000 1.207 190 Y HN 0.555 nan 8.280 nan 0.000 0.452 191 S N 2.841 118.756 115.700 0.357 0.000 2.525 191 S HA 0.290 4.753 4.470 -0.012 0.000 0.278 191 S C 0.915 175.635 174.600 0.201 0.000 1.234 191 S CA -0.581 57.782 58.200 0.272 0.000 1.058 191 S CB 0.474 63.784 63.200 0.183 0.000 0.983 191 S HN 0.816 nan 8.310 nan 0.000 0.495 192 L N 3.886 125.258 121.223 0.248 0.000 2.353 192 L HA -0.070 4.263 4.340 -0.012 0.000 0.220 192 L C 2.198 179.178 176.870 0.184 0.000 1.133 192 L CA 1.070 56.102 54.840 0.320 0.000 0.798 192 L CB -0.365 41.813 42.059 0.198 0.000 0.922 192 L HN 0.771 nan 8.230 nan 0.000 0.445 193 E N 0.023 120.244 120.200 0.035 0.000 2.204 193 E HA -0.204 4.138 4.350 -0.012 0.000 0.194 193 E C 2.284 178.770 176.600 -0.189 0.000 0.989 193 E CA 0.593 56.963 56.400 -0.050 0.000 0.824 193 E CB -0.005 29.661 29.700 -0.057 0.000 0.756 193 E HN 0.483 nan 8.360 nan 0.000 0.477 194 L N 0.331 121.325 121.223 -0.381 0.000 2.042 194 L HA -0.202 4.131 4.340 -0.012 0.000 0.210 194 L C 2.056 178.473 176.870 -0.754 0.000 1.076 194 L CA 1.442 55.857 54.840 -0.708 0.000 0.749 194 L CB -0.214 41.254 42.059 -0.985 0.000 0.893 194 L HN 0.137 nan 8.230 nan 0.000 0.432 195 F N -0.280 119.461 119.950 -0.348 0.000 2.171 195 F HA -0.274 4.247 4.527 -0.010 0.000 0.300 195 F C 2.713 178.372 175.800 -0.235 0.000 1.090 195 F CA 1.410 59.199 58.000 -0.352 0.000 1.293 195 F CB -0.551 38.267 39.000 -0.304 0.000 1.013 195 F HN 0.208 nan 8.300 nan 0.000 0.486 196 Q N 0.303 120.086 119.800 -0.027 0.000 2.364 196 Q HA -0.155 4.178 4.340 -0.012 0.000 0.207 196 Q C 1.846 177.807 176.000 -0.065 0.000 0.970 196 Q CA 0.978 56.764 55.803 -0.030 0.000 0.888 196 Q CB 0.104 28.829 28.738 -0.020 0.000 0.951 196 Q HN 0.368 nan 8.270 nan 0.000 0.469 197 E N 0.472 120.587 120.200 -0.141 0.000 2.042 197 E HA -0.139 4.204 4.350 -0.012 0.000 0.189 197 E C 2.056 178.616 176.600 -0.068 0.000 0.974 197 E CA 1.406 57.732 56.400 -0.123 0.000 0.806 197 E CB -0.324 29.246 29.700 -0.216 0.000 0.769 197 E HN 0.606 nan 8.360 nan 0.000 0.451 198 M N 0.246 119.754 119.600 -0.153 0.000 2.374 198 M HA 0.058 4.531 4.480 -0.012 0.000 0.264 198 M C 2.108 178.436 176.300 0.047 0.000 1.067 198 M CA 1.213 56.516 55.300 0.004 0.000 1.103 198 M CB -0.240 32.306 32.600 -0.090 0.000 1.402 198 M HN -0.161 nan 8.290 nan 0.000 0.444 199 R N 2.041 122.542 120.500 0.002 0.000 2.117 199 R HA -0.128 4.205 4.340 -0.012 0.000 0.243 199 R C 1.859 178.188 176.300 0.049 0.000 1.143 199 R CA 2.464 58.580 56.100 0.027 0.000 0.968 199 R CB -1.028 29.278 30.300 0.009 0.000 0.863 199 R HN 0.685 nan 8.270 nan 0.000 0.444 200 T N -2.865 111.719 114.554 0.050 0.000 3.169 200 T HA 0.125 4.468 4.350 -0.012 0.000 0.250 200 T C 0.237 174.984 174.700 0.079 0.000 1.111 200 T CA 0.028 62.162 62.100 0.056 0.000 1.010 200 T CB -0.333 68.561 68.868 0.044 0.000 0.984 200 T HN 0.045 nan 8.240 nan 0.000 0.537 201 T N 2.879 117.498 114.554 0.108 0.000 2.905 201 T HA 0.112 4.455 4.350 -0.012 0.000 0.299 201 T C 1.130 175.895 174.700 0.107 0.000 1.024 201 T CA 0.065 62.245 62.100 0.134 0.000 1.151 201 T CB 0.859 69.839 68.868 0.186 0.000 0.987 201 T HN 0.410 nan 8.240 nan 0.000 0.535 202 R N 1.950 122.507 120.500 0.095 0.000 2.142 202 R HA 0.200 4.532 4.340 -0.012 0.000 0.204 202 R C 1.802 178.146 176.300 0.074 0.000 1.059 202 R CA 0.388 56.532 56.100 0.074 0.000 1.055 202 R CB 0.145 30.481 30.300 0.060 0.000 0.976 202 R HN 0.370 nan 8.270 nan 0.000 0.483 203 K N -0.864 119.586 120.400 0.084 0.000 2.639 203 K HA 0.298 4.611 4.320 -0.012 0.000 0.242 203 K C -0.858 175.802 176.600 0.100 0.000 1.386 203 K CA 0.373 56.704 56.287 0.073 0.000 0.780 203 K CB 1.244 33.777 32.500 0.056 0.000 1.790 203 K HN -0.190 nan 8.250 nan 0.000 0.369 204 V N 1.909 121.888 119.914 0.109 0.000 2.612 204 V HA 0.397 4.510 4.120 -0.012 0.000 0.301 204 V C -1.240 174.950 176.094 0.160 0.000 1.059 204 V CA -0.918 61.465 62.300 0.139 0.000 0.886 204 V CB 1.544 33.404 31.823 0.062 0.000 1.007 204 V HN 0.519 nan 8.190 nan 0.000 0.426 205 S N 4.010 119.836 115.700 0.209 0.000 2.593 205 S HA 0.947 5.410 4.470 -0.012 0.000 0.297 205 S C -0.452 174.199 174.600 0.085 0.000 1.112 205 S CA -0.629 57.700 58.200 0.215 0.000 1.043 205 S CB 2.145 65.549 63.200 0.339 0.000 1.054 205 S HN 1.415 nan 8.310 nan 0.000 0.516 206 V N -1.568 118.392 119.914 0.076 0.000 3.102 206 V HA 1.021 5.134 4.120 -0.012 0.000 0.312 206 V C -1.443 174.694 176.094 0.071 0.000 1.135 206 V CA -1.087 61.135 62.300 -0.131 0.000 1.022 206 V CB 0.893 32.770 31.823 0.090 0.000 1.056 206 V HN 1.310 nan 8.190 nan 0.000 0.436 207 W N 0.107 121.510 121.300 0.172 0.000 3.005 207 W HA 0.898 5.548 4.660 -0.017 0.000 0.343 207 W C -3.433 173.128 176.519 0.070 0.000 1.243 207 W CA -2.080 55.308 57.345 0.071 0.000 1.186 207 W CB 0.198 29.659 29.460 0.001 0.000 1.453 207 W HN 0.472 nan 8.180 nan 0.000 0.575 208 P HA 0.308 nan 4.420 nan 0.000 0.275 208 P C -0.888 176.505 177.300 0.154 0.000 1.228 208 P CA -0.106 63.090 63.100 0.160 0.000 0.786 208 P CB 1.088 32.793 31.700 0.009 0.000 0.927 209 V N 2.504 122.480 119.914 0.103 0.000 2.483 209 V HA 0.546 4.659 4.120 -0.012 0.000 0.297 209 V C 0.674 176.756 176.094 -0.020 0.000 1.027 209 V CA -0.576 61.724 62.300 0.000 0.000 0.855 209 V CB 1.614 33.424 31.823 -0.020 0.000 0.995 209 V HN 0.715 nan 8.190 nan 0.000 0.424 210 G N 3.525 112.243 108.800 -0.136 0.000 2.503 210 G HA2 0.521 4.473 3.960 -0.012 0.000 0.257 210 G HA3 0.521 4.473 3.960 -0.012 0.000 0.257 210 G C 0.117 175.105 174.900 0.148 0.000 1.214 210 G CA -0.635 44.492 45.100 0.045 0.000 0.839 210 G HN 1.084 nan 8.290 nan 0.000 0.559 211 L N -1.242 120.104 121.223 0.205 0.000 3.713 211 L HA -0.158 4.175 4.340 -0.012 0.000 0.499 211 L C -0.051 176.872 176.870 0.088 0.000 1.281 211 L CA -0.148 54.793 54.840 0.168 0.000 0.796 211 L CB -2.089 40.105 42.059 0.226 0.000 1.535 211 L HN 0.500 nan 8.230 nan 0.000 0.851 212 V N -0.902 119.028 119.914 0.027 0.000 3.147 212 V HA 0.854 4.967 4.120 -0.012 0.000 0.306 212 V C 1.157 177.253 176.094 0.004 0.000 1.209 212 V CA 0.607 62.889 62.300 -0.030 0.000 1.023 212 V CB 2.042 33.713 31.823 -0.253 0.000 1.059 212 V HN 0.782 nan 8.190 nan 0.000 0.435 213 G N 2.756 111.555 108.800 -0.001 0.000 2.187 213 G HA2 0.035 3.988 3.960 -0.012 0.000 0.261 213 G HA3 0.035 3.988 3.960 -0.012 0.000 0.261 213 G C 1.540 176.473 174.900 0.055 0.000 1.000 213 G CA 1.080 46.201 45.100 0.036 0.000 0.718 213 G HN 2.691 nan 8.290 nan 0.000 0.519 214 G N -1.841 106.980 108.800 0.036 0.000 2.147 214 G HA2 -0.208 3.745 3.960 -0.012 0.000 0.244 214 G HA3 -0.208 3.745 3.960 -0.012 0.000 0.244 214 G C 0.239 175.153 174.900 0.024 0.000 1.005 214 G CA 1.210 46.334 45.100 0.041 0.000 0.713 214 G HN 1.085 nan 8.290 nan 0.000 0.515 215 R N -1.791 118.717 120.500 0.013 0.000 2.855 215 R HA 0.544 4.877 4.340 -0.012 0.000 0.266 215 R C 1.335 177.645 176.300 0.017 0.000 1.034 215 R CA -1.014 55.078 56.100 -0.013 0.000 0.944 215 R CB 0.814 31.066 30.300 -0.081 0.000 1.219 215 R HN 0.071 nan 8.270 nan 0.000 0.474 216 R N 0.105 120.610 120.500 0.009 0.000 2.159 216 R HA -0.118 4.215 4.340 -0.012 0.000 0.237 216 R C 0.012 176.451 176.300 0.233 0.000 1.131 216 R CA 1.716 57.889 56.100 0.123 0.000 0.982 216 R CB -0.167 30.239 30.300 0.177 0.000 0.868 216 R HN 0.514 nan 8.270 nan 0.000 0.453 217 Y N -3.333 117.064 120.300 0.161 0.000 2.852 217 Y HA 0.455 5.002 4.550 -0.005 0.000 0.350 217 Y C -1.671 174.363 175.900 0.223 0.000 1.272 217 Y CA -1.709 56.472 58.100 0.135 0.000 1.086 217 Y CB 1.023 39.533 38.460 0.083 0.000 1.408 217 Y HN -0.188 nan 8.280 nan 0.000 0.447 218 E N 1.721 122.203 120.200 0.469 0.000 2.331 218 E HA 0.707 5.050 4.350 -0.012 0.000 0.275 218 E C -1.689 175.197 176.600 0.476 0.000 0.895 218 E CA -1.105 55.549 56.400 0.424 0.000 0.753 218 E CB 2.622 32.449 29.700 0.211 0.000 1.216 218 E HN 0.886 nan 8.360 nan 0.000 0.434 219 R N 2.059 122.857 120.500 0.497 0.000 2.664 219 R HA 0.514 4.847 4.340 -0.012 0.000 0.266 219 R C -3.195 173.295 176.300 0.318 0.000 1.046 219 R CA -1.766 54.540 56.100 0.343 0.000 0.885 219 R CB 1.575 32.008 30.300 0.222 0.000 1.254 219 R HN 0.203 nan 8.270 nan 0.000 0.465 220 P HA 0.182 nan 4.420 nan 0.000 0.284 220 P C -0.769 176.464 177.300 -0.112 0.000 1.253 220 P CA -0.648 62.414 63.100 -0.063 0.000 0.800 220 P CB 0.596 32.173 31.700 -0.206 0.000 0.961 221 L N 3.487 124.582 121.223 -0.214 0.000 2.281 221 L HA 0.274 4.606 4.340 -0.012 0.000 0.285 221 L C 0.059 176.824 176.870 -0.176 0.000 1.074 221 L CA -0.231 54.529 54.840 -0.134 0.000 0.817 221 L CB 0.590 42.592 42.059 -0.095 0.000 1.168 221 L HN 0.135 nan 8.230 nan 0.000 0.434 222 V N 3.373 123.221 119.914 -0.111 0.000 2.532 222 V HA 0.458 4.571 4.120 -0.012 0.000 0.295 222 V C -0.038 176.011 176.094 -0.074 0.000 1.041 222 V CA -0.653 61.589 62.300 -0.098 0.000 0.926 222 V CB 2.096 33.880 31.823 -0.064 0.000 0.992 222 V HN 0.749 nan 8.190 nan 0.000 0.457 223 E N 3.619 123.776 120.200 -0.071 0.000 2.283 223 E HA 0.377 4.720 4.350 -0.012 0.000 0.258 223 E C -0.224 176.351 176.600 -0.042 0.000 0.893 223 E CA -0.394 55.974 56.400 -0.053 0.000 0.798 223 E CB 0.497 30.163 29.700 -0.057 0.000 1.242 223 E HN 0.581 nan 8.360 nan 0.000 0.414 224 N N 3.756 122.438 118.700 -0.031 0.000 2.727 224 N HA -0.235 4.498 4.740 -0.012 0.000 0.249 224 N C 0.549 176.047 175.510 -0.021 0.000 1.048 224 N CA 1.450 54.486 53.050 -0.023 0.000 0.714 224 N CB -1.123 37.352 38.487 -0.021 0.000 0.959 224 N HN 1.020 nan 8.380 nan 0.000 0.544 225 G N -1.273 107.513 108.800 -0.022 0.000 2.179 225 G HA2 -0.335 3.617 3.960 -0.012 0.000 0.260 225 G HA3 -0.335 3.617 3.960 -0.012 0.000 0.260 225 G C -0.007 174.882 174.900 -0.020 0.000 0.977 225 G CA 0.987 46.078 45.100 -0.015 0.000 0.641 225 G HN 0.528 nan 8.290 nan 0.000 0.533 226 K N -0.337 120.040 120.400 -0.038 0.000 2.375 226 K HA 0.609 4.921 4.320 -0.012 0.000 0.249 226 K C -0.082 176.459 176.600 -0.099 0.000 0.942 226 K CA -0.978 55.278 56.287 -0.052 0.000 0.806 226 K CB 2.919 35.392 32.500 -0.044 0.000 1.227 226 K HN 0.007 nan 8.250 nan 0.000 0.430 227 V N 2.880 122.712 119.914 -0.136 0.000 2.470 227 V HA 0.026 4.138 4.120 -0.012 0.000 0.276 227 V C 0.800 176.726 176.094 -0.280 0.000 1.040 227 V CA -0.014 62.125 62.300 -0.268 0.000 1.008 227 V CB 0.854 32.456 31.823 -0.368 0.000 0.990 227 V HN 0.717 nan 8.190 nan 0.000 0.477 228 V N 1.676 121.410 119.914 -0.300 0.000 3.252 228 V HA 0.842 4.955 4.120 -0.012 0.000 0.320 228 V C 0.453 176.387 176.094 -0.266 0.000 1.459 228 V CA 0.487 62.650 62.300 -0.229 0.000 1.095 228 V CB 0.068 31.810 31.823 -0.135 0.000 0.997 228 V HN 1.034 nan 8.190 nan 0.000 0.469 229 G N -0.732 107.780 108.800 -0.481 0.000 2.349 229 G HA2 0.492 4.445 3.960 -0.012 0.000 0.294 229 G HA3 0.492 4.445 3.960 -0.012 0.000 0.294 229 G C -2.500 171.998 174.900 -0.669 0.000 1.380 229 G CA -0.613 44.237 45.100 -0.418 0.000 0.811 229 G HN 0.275 nan 8.290 nan 0.000 0.519 230 W N -0.882 120.446 121.300 0.047 0.000 3.022 230 W HA 0.623 5.280 4.660 -0.005 0.000 0.335 230 W C -1.292 175.303 176.519 0.127 0.000 1.133 230 W CA -0.971 56.425 57.345 0.085 0.000 1.219 230 W CB 1.957 31.448 29.460 0.051 0.000 1.409 230 W HN 0.588 nan 8.180 nan 0.000 0.507 231 Y N 3.043 123.509 120.300 0.277 0.000 2.464 231 Y HA 0.628 5.174 4.550 -0.006 0.000 0.326 231 Y C -0.484 175.514 175.900 0.163 0.000 0.969 231 Y CA -0.398 57.810 58.100 0.179 0.000 1.270 231 Y CB 0.946 39.509 38.460 0.172 0.000 1.103 231 Y HN 0.372 nan 8.280 nan 0.000 0.491 232 T N 2.364 116.784 114.554 -0.224 0.000 2.889 232 T HA 0.411 4.754 4.350 -0.012 0.000 0.315 232 T C 0.517 175.102 174.700 -0.192 0.000 1.291 232 T CA -0.118 61.895 62.100 -0.145 0.000 1.028 232 T CB 1.077 69.979 68.868 0.056 0.000 1.235 232 T HN 0.685 nan 8.240 nan 0.000 0.491 233 G N 0.917 109.653 108.800 -0.106 0.000 3.088 233 G HA2 0.247 4.199 3.960 -0.012 0.000 0.212 233 G HA3 0.247 4.199 3.960 -0.012 0.000 0.212 233 G C -0.387 174.577 174.900 0.105 0.000 1.173 233 G CA -0.272 44.801 45.100 -0.045 0.000 0.779 233 G HN 0.585 nan 8.290 nan 0.000 0.540 234 W N 0.867 122.118 121.300 -0.082 0.000 2.756 234 W HA 0.559 5.211 4.660 -0.013 0.000 0.333 234 W C -0.046 176.439 176.519 -0.058 0.000 1.025 234 W CA -1.288 56.024 57.345 -0.055 0.000 1.246 234 W CB 0.882 30.320 29.460 -0.036 0.000 1.358 234 W HN 0.061 nan 8.180 nan 0.000 0.444 235 R N 3.392 123.671 120.500 -0.367 0.000 2.837 235 R HA -0.206 4.127 4.340 -0.012 0.000 0.264 235 R C 0.632 176.861 176.300 -0.119 0.000 0.906 235 R CA 0.780 56.704 56.100 -0.293 0.000 0.711 235 R CB -1.283 28.823 30.300 -0.324 0.000 1.701 235 R HN 0.593 nan 8.270 nan 0.000 0.514 236 A N 1.665 124.425 122.820 -0.101 0.000 2.251 236 A HA -0.076 4.237 4.320 -0.012 0.000 0.209 236 A C 1.643 179.205 177.584 -0.036 0.000 1.187 236 A CA 0.848 52.861 52.037 -0.041 0.000 0.823 236 A CB 0.003 18.998 19.000 -0.009 0.000 0.846 236 A HN 0.739 nan 8.150 nan 0.000 0.486 237 D N -0.067 120.289 120.400 -0.072 0.000 2.323 237 D HA -0.072 4.561 4.640 -0.012 0.000 0.209 237 D C 0.560 176.817 176.300 -0.071 0.000 0.973 237 D CA -0.046 53.921 54.000 -0.055 0.000 0.874 237 D CB -0.344 40.416 40.800 -0.067 0.000 0.930 237 D HN 0.328 nan 8.370 nan 0.000 0.521 238 R N 1.814 122.246 120.500 -0.113 0.000 2.583 238 R HA 0.036 4.369 4.340 -0.012 0.000 0.274 238 R C -1.212 174.977 176.300 -0.186 0.000 0.998 238 R CA -0.692 55.333 56.100 -0.125 0.000 1.081 238 R CB 0.276 30.494 30.300 -0.136 0.000 0.940 238 R HN 0.111 nan 8.270 nan 0.000 0.413 239 P HA -0.161 nan 4.420 nan 0.000 0.221 239 P C -0.266 176.721 177.300 -0.522 0.000 1.145 239 P CA 1.483 64.465 63.100 -0.197 0.000 0.795 239 P CB 0.264 31.926 31.700 -0.064 0.000 0.775 240 F N -0.247 119.484 119.950 -0.364 0.000 2.809 240 F HA 0.449 4.968 4.527 -0.013 0.000 0.369 240 F C 0.217 175.440 175.800 -0.963 0.000 1.225 240 F CA -0.974 56.597 58.000 -0.715 0.000 1.201 240 F CB 0.767 39.561 39.000 -0.344 0.000 1.527 240 F HN -0.208 nan 8.300 nan 0.000 0.565 241 A N 4.218 126.132 122.820 -1.509 0.000 3.056 241 A HA 0.601 4.914 4.320 -0.012 0.000 0.274 241 A C -0.243 177.017 177.584 -0.540 0.000 1.661 241 A CA -0.018 51.549 52.037 -0.784 0.000 1.363 241 A CB -0.474 18.190 19.000 -0.560 0.000 1.139 241 A HN 0.726 nan 8.150 nan 0.000 0.598 242 I N -0.093 120.298 120.570 -0.298 0.000 2.994 242 I HA 0.380 4.543 4.170 -0.012 0.000 0.306 242 I C -1.059 175.121 176.117 0.106 0.000 1.195 242 I CA -0.922 60.373 61.300 -0.008 0.000 1.001 242 I CB 2.283 40.336 38.000 0.088 0.000 1.244 242 I HN 0.454 nan 8.210 nan 0.000 0.437 243 D N 3.297 123.781 120.400 0.140 0.000 2.312 243 D HA 0.168 4.801 4.640 -0.012 0.000 0.248 243 D C 0.871 177.305 176.300 0.224 0.000 1.086 243 D CA -0.341 53.746 54.000 0.144 0.000 0.948 243 D CB 1.488 42.321 40.800 0.054 0.000 1.162 243 D HN 0.536 nan 8.370 nan 0.000 0.446 244 M N 2.714 122.419 119.600 0.175 0.000 2.144 244 M HA -0.074 4.399 4.480 -0.012 0.000 0.260 244 M C 1.503 177.796 176.300 -0.012 0.000 1.067 244 M CA 1.848 57.183 55.300 0.058 0.000 1.095 244 M CB -0.470 32.097 32.600 -0.054 0.000 1.365 244 M HN 0.512 nan 8.290 nan 0.000 0.406 245 A N -1.315 121.624 122.820 0.199 0.000 2.235 245 A HA 0.331 4.643 4.320 -0.012 0.000 0.208 245 A C 1.885 179.678 177.584 0.349 0.000 1.172 245 A CA 0.844 53.083 52.037 0.337 0.000 0.786 245 A CB -1.135 18.119 19.000 0.423 0.000 0.804 245 A HN 0.576 nan 8.150 nan 0.000 0.479 246 G N -0.560 108.274 108.800 0.058 0.000 3.284 246 G HA2 0.435 4.388 3.960 -0.012 0.000 0.236 246 G HA3 0.435 4.388 3.960 -0.012 0.000 0.236 246 G C 0.029 174.280 174.900 -1.081 0.000 1.158 246 G CA 0.214 45.095 45.100 -0.365 0.000 0.774 246 G HN 0.598 nan 8.290 nan 0.000 0.545 247 F N -2.133 117.372 119.950 -0.742 0.000 2.686 247 F HA 0.853 5.372 4.527 -0.014 0.000 0.311 247 F C -0.707 175.035 175.800 -0.097 0.000 1.128 247 F CA -2.215 55.316 58.000 -0.782 0.000 0.946 247 F CB 1.232 40.111 39.000 -0.201 0.000 1.336 247 F HN 0.097 nan 8.300 nan 0.000 0.457 248 A N 1.272 124.304 122.820 0.353 0.000 2.435 248 A HA 0.860 5.173 4.320 -0.012 0.000 0.304 248 A C -1.887 175.998 177.584 0.500 0.000 1.064 248 A CA -0.906 51.456 52.037 0.541 0.000 0.727 248 A CB 1.784 21.150 19.000 0.611 0.000 1.284 248 A HN 0.980 nan 8.150 nan 0.000 0.415 249 V N 0.877 121.057 119.914 0.443 0.000 2.604 249 V HA 0.549 4.662 4.120 -0.012 0.000 0.305 249 V C 0.729 176.969 176.094 0.242 0.000 1.043 249 V CA -0.683 61.824 62.300 0.345 0.000 0.888 249 V CB 1.764 33.837 31.823 0.416 0.000 0.995 249 V HN 1.007 nan 8.190 nan 0.000 0.429 250 S N 2.229 118.035 115.700 0.176 0.000 2.560 250 S HA 0.121 4.584 4.470 -0.012 0.000 0.284 250 S C 0.982 175.645 174.600 0.104 0.000 1.327 250 S CA -0.312 57.967 58.200 0.132 0.000 1.055 250 S CB 0.533 63.789 63.200 0.095 0.000 0.868 250 S HN 0.710 nan 8.310 nan 0.000 0.506 251 L N 4.794 126.064 121.223 0.079 0.000 2.131 251 L HA -0.055 4.278 4.340 -0.012 0.000 0.210 251 L C 2.435 179.286 176.870 -0.032 0.000 1.092 251 L CA 2.027 56.868 54.840 0.001 0.000 0.759 251 L CB -0.884 41.141 42.059 -0.057 0.000 0.903 251 L HN 0.941 nan 8.230 nan 0.000 0.435 252 Q N -1.085 118.712 119.800 -0.004 0.000 2.124 252 Q HA -0.170 4.163 4.340 -0.012 0.000 0.202 252 Q C 2.044 178.047 176.000 0.006 0.000 0.977 252 Q CA 2.162 57.963 55.803 -0.003 0.000 0.850 252 Q CB -0.019 28.729 28.738 0.015 0.000 0.901 252 Q HN 0.494 nan 8.270 nan 0.000 0.429 253 V N 0.918 120.845 119.914 0.020 0.000 2.427 253 V HA -0.252 3.861 4.120 -0.012 0.000 0.248 253 V C 2.266 178.362 176.094 0.005 0.000 1.051 253 V CA 1.091 63.397 62.300 0.010 0.000 1.048 253 V CB -0.469 31.366 31.823 0.019 0.000 0.666 253 V HN 0.424 nan 8.190 nan 0.000 0.456 254 I N -0.183 120.407 120.570 0.033 0.000 2.252 254 I HA -0.165 3.998 4.170 -0.012 0.000 0.245 254 I C 2.323 178.449 176.117 0.015 0.000 1.102 254 I CA 1.689 63.020 61.300 0.051 0.000 1.385 254 I CB -0.942 37.111 38.000 0.088 0.000 1.064 254 I HN 0.287 nan 8.210 nan 0.000 0.414 255 L N -0.100 121.116 121.223 -0.012 0.000 2.093 255 L HA -0.142 4.191 4.340 -0.012 0.000 0.208 255 L C 2.488 179.372 176.870 0.023 0.000 1.085 255 L CA 1.003 55.836 54.840 -0.011 0.000 0.755 255 L CB -0.639 41.398 42.059 -0.037 0.000 0.904 255 L HN 0.124 nan 8.230 nan 0.000 0.435 256 S N -0.509 115.199 115.700 0.014 0.000 2.453 256 S HA -0.014 4.449 4.470 -0.012 0.000 0.231 256 S C 0.858 175.456 174.600 -0.004 0.000 1.005 256 S CA 0.652 58.860 58.200 0.013 0.000 0.949 256 S CB -0.145 63.056 63.200 0.002 0.000 0.774 256 S HN 0.417 nan 8.310 nan 0.000 0.510 257 N N 1.827 120.516 118.700 -0.017 0.000 3.012 257 N HA 0.177 4.910 4.740 -0.012 0.000 0.270 257 N C -2.330 173.169 175.510 -0.019 0.000 1.469 257 N CA -1.051 51.975 53.050 -0.040 0.000 0.928 257 N CB 1.344 39.773 38.487 -0.096 0.000 1.219 257 N HN 0.268 nan 8.380 nan 0.000 0.492 258 P HA -0.095 nan 4.420 nan 0.000 0.225 258 P C 0.838 178.148 177.300 0.015 0.000 1.148 258 P CA 0.941 64.052 63.100 0.019 0.000 0.779 258 P CB 0.539 32.259 31.700 0.032 0.000 0.780 259 K N -0.171 120.227 120.400 -0.002 0.000 2.361 259 K HA 0.173 4.486 4.320 -0.012 0.000 0.196 259 K C 1.183 177.777 176.600 -0.010 0.000 1.039 259 K CA 0.099 56.383 56.287 -0.004 0.000 1.001 259 K CB -0.141 32.351 32.500 -0.014 0.000 0.795 259 K HN 0.051 nan 8.250 nan 0.000 0.495 260 A N 2.641 125.440 122.820 -0.035 0.000 2.444 260 A HA 0.336 4.649 4.320 -0.012 0.000 0.287 260 A C 0.395 178.042 177.584 0.105 0.000 1.195 260 A CA -0.310 51.686 52.037 -0.068 0.000 0.858 260 A CB -0.443 18.400 19.000 -0.262 0.000 1.117 260 A HN 0.070 nan 8.150 nan 0.000 0.521 261 V N -0.084 119.893 119.914 0.105 0.000 3.167 261 V HA 0.806 4.919 4.120 -0.012 0.000 0.310 261 V C -0.574 175.507 176.094 -0.021 0.000 1.207 261 V CA -1.382 60.948 62.300 0.050 0.000 1.059 261 V CB 1.338 33.198 31.823 0.061 0.000 1.079 261 V HN 0.527 nan 8.190 nan 0.000 0.446 262 F N 1.083 121.050 119.950 0.028 0.000 2.396 262 F HA 0.739 5.258 4.527 -0.013 0.000 0.343 262 F C 0.404 176.205 175.800 0.001 0.000 1.104 262 F CA 0.018 57.995 58.000 -0.038 0.000 1.161 262 F CB 1.365 40.243 39.000 -0.204 0.000 1.146 262 F HN 0.486 nan 8.300 nan 0.000 0.522 263 K N 2.874 123.393 120.400 0.199 0.000 2.502 263 K HA 0.285 4.598 4.320 -0.012 0.000 0.254 263 K C 0.365 177.021 176.600 0.093 0.000 0.947 263 K CA -0.653 55.703 56.287 0.115 0.000 0.834 263 K CB 0.958 33.509 32.500 0.085 0.000 1.112 263 K HN 0.623 nan 8.250 nan 0.000 0.427 264 R N 3.482 124.018 120.500 0.061 0.000 2.310 264 R HA 0.086 4.419 4.340 -0.012 0.000 0.202 264 R C 0.632 176.952 176.300 0.034 0.000 0.933 264 R CA 0.165 56.287 56.100 0.036 0.000 1.054 264 R CB 0.045 30.349 30.300 0.008 0.000 0.985 264 R HN 0.445 nan 8.270 nan 0.000 0.489 265 R N 1.353 121.875 120.500 0.038 0.000 2.185 265 R HA -0.076 4.257 4.340 -0.012 0.000 0.247 265 R C 0.988 177.308 176.300 0.033 0.000 1.159 265 R CA 1.084 57.202 56.100 0.031 0.000 0.988 265 R CB -0.509 29.810 30.300 0.031 0.000 0.871 265 R HN 0.288 nan 8.270 nan 0.000 0.458 266 G N 0.043 108.869 108.800 0.043 0.000 2.313 266 G HA2 0.020 3.973 3.960 -0.012 0.000 0.250 266 G HA3 0.020 3.973 3.960 -0.012 0.000 0.250 266 G C 0.488 175.417 174.900 0.048 0.000 1.281 266 G CA -0.382 44.746 45.100 0.047 0.000 0.917 266 G HN 0.067 nan 8.290 nan 0.000 0.501 267 S N 1.630 117.355 115.700 0.043 0.000 2.399 267 S HA -0.092 4.371 4.470 -0.012 0.000 0.231 267 S C 1.277 175.919 174.600 0.071 0.000 1.022 267 S CA 1.008 59.235 58.200 0.045 0.000 0.983 267 S CB -0.067 63.153 63.200 0.032 0.000 0.803 267 S HN 0.696 nan 8.310 nan 0.000 0.480 268 Q N 1.327 121.178 119.800 0.086 0.000 2.286 268 Q HA 0.220 4.553 4.340 -0.012 0.000 0.267 268 Q C -1.689 174.432 176.000 0.202 0.000 1.028 268 Q CA -1.448 54.446 55.803 0.150 0.000 0.901 268 Q CB 0.286 29.094 28.738 0.117 0.000 1.183 268 Q HN 0.082 nan 8.270 nan 0.000 0.392 269 P HA -0.163 nan 4.420 nan 0.000 0.213 269 P C 0.299 177.640 177.300 0.068 0.000 1.176 269 P CA 1.444 64.618 63.100 0.123 0.000 0.919 269 P CB 0.206 31.939 31.700 0.056 0.000 0.791 270 G N -1.429 107.453 108.800 0.135 0.000 3.636 270 G HA2 0.264 4.217 3.960 -0.012 0.000 0.260 270 G HA3 0.264 4.217 3.960 -0.012 0.000 0.260 270 G C 0.348 175.422 174.900 0.289 0.000 1.014 270 G CA 0.058 45.229 45.100 0.119 0.000 1.797 270 G HN 0.076 nan 8.290 nan 0.000 0.637 271 M N -0.369 119.340 119.600 0.183 0.000 2.279 271 M HA 0.255 4.728 4.480 -0.012 0.000 0.306 271 M C 2.110 178.485 176.300 0.125 0.000 0.965 271 M CA 0.323 55.711 55.300 0.146 0.000 1.038 271 M CB 0.354 33.029 32.600 0.125 0.000 1.636 271 M HN 0.350 nan 8.290 nan 0.000 0.574 272 Q N 0.010 119.881 119.800 0.118 0.000 2.084 272 Q HA -0.212 4.121 4.340 -0.012 0.000 0.202 272 Q C 1.334 177.497 176.000 0.271 0.000 0.978 272 Q CA 1.961 57.864 55.803 0.168 0.000 0.844 272 Q CB 0.000 28.785 28.738 0.079 0.000 0.898 272 Q HN 0.513 nan 8.270 nan 0.000 0.426 273 E N 0.112 120.437 120.200 0.208 0.000 2.051 273 E HA -0.149 4.194 4.350 -0.012 0.000 0.192 273 E C 2.021 178.691 176.600 0.116 0.000 0.991 273 E CA 1.252 57.809 56.400 0.262 0.000 0.799 273 E CB -0.206 29.638 29.700 0.241 0.000 0.748 273 E HN 0.074 nan 8.360 nan 0.000 0.449 274 S N 0.181 115.928 115.700 0.079 0.000 2.355 274 S HA -0.168 4.295 4.470 -0.012 0.000 0.222 274 S C 1.326 175.944 174.600 0.030 0.000 1.031 274 S CA 1.390 59.625 58.200 0.059 0.000 0.993 274 S CB -0.311 62.942 63.200 0.089 0.000 0.859 274 S HN 0.165 nan 8.310 nan 0.000 0.453 275 D N 0.276 120.720 120.400 0.074 0.000 2.178 275 D HA -0.063 4.570 4.640 -0.012 0.000 0.201 275 D C 1.456 177.758 176.300 0.004 0.000 0.980 275 D CA 0.789 54.821 54.000 0.052 0.000 0.842 275 D CB -0.385 40.466 40.800 0.084 0.000 0.948 275 D HN 0.474 nan 8.370 nan 0.000 0.472 276 F N 1.138 121.008 119.950 -0.133 0.000 2.060 276 F HA -0.050 4.469 4.527 -0.013 0.000 0.295 276 F C 2.055 177.641 175.800 -0.356 0.000 1.120 276 F CA 1.087 58.925 58.000 -0.270 0.000 1.205 276 F CB -0.476 38.310 39.000 -0.355 0.000 0.986 276 F HN -0.141 nan 8.300 nan 0.000 0.470 277 L N 0.348 121.252 121.223 -0.533 0.000 2.127 277 L HA -0.249 4.084 4.340 -0.012 0.000 0.211 277 L C 2.396 178.702 176.870 -0.941 0.000 1.089 277 L CA 1.421 55.684 54.840 -0.961 0.000 0.757 277 L CB -0.768 40.470 42.059 -1.369 0.000 0.899 277 L HN 0.143 nan 8.230 nan 0.000 0.434 278 K N -0.080 119.976 120.400 -0.574 0.000 2.152 278 K HA -0.210 4.103 4.320 -0.012 0.000 0.206 278 K C 2.038 178.528 176.600 -0.184 0.000 1.048 278 K CA 1.307 57.492 56.287 -0.170 0.000 0.933 278 K CB -0.083 32.431 32.500 0.023 0.000 0.721 278 K HN 0.463 nan 8.250 nan 0.000 0.447 279 Q N 0.115 119.735 119.800 -0.300 0.000 2.378 279 Q HA -0.015 4.318 4.340 -0.012 0.000 0.205 279 Q C 1.930 177.761 176.000 -0.282 0.000 0.954 279 Q CA 0.724 56.371 55.803 -0.261 0.000 0.901 279 Q CB 0.169 28.735 28.738 -0.287 0.000 0.981 279 Q HN 0.495 nan 8.270 nan 0.000 0.483 280 I N -3.557 116.786 120.570 -0.378 0.000 3.300 280 I HA 0.233 4.396 4.170 -0.012 0.000 0.279 280 I C 1.065 177.078 176.117 -0.173 0.000 1.172 280 I CA 0.294 61.417 61.300 -0.296 0.000 1.431 280 I CB 0.440 38.204 38.000 -0.394 0.000 1.240 280 I HN -0.070 nan 8.210 nan 0.000 0.453 281 T N -0.204 114.249 114.554 -0.168 0.000 2.681 281 T HA 0.566 4.909 4.350 -0.012 0.000 0.296 281 T C -0.134 174.665 174.700 0.165 0.000 1.157 281 T CA -0.024 62.068 62.100 -0.013 0.000 1.025 281 T CB 1.765 70.640 68.868 0.013 0.000 1.441 281 T HN 0.336 nan 8.240 nan 0.000 0.504 282 T N -1.391 113.296 114.554 0.221 0.000 2.932 282 T HA 0.561 4.904 4.350 -0.012 0.000 0.289 282 T C 1.394 176.252 174.700 0.264 0.000 1.039 282 T CA -0.443 61.825 62.100 0.279 0.000 1.024 282 T CB 1.233 70.171 68.868 0.117 0.000 1.090 282 T HN 0.476 nan 8.240 nan 0.000 0.496 283 V N 1.207 121.166 119.914 0.074 0.000 2.380 283 V HA -0.164 3.949 4.120 -0.012 0.000 0.251 283 V C 2.607 178.719 176.094 0.030 0.000 1.063 283 V CA 2.083 64.382 62.300 -0.002 0.000 1.055 283 V CB -1.128 30.610 31.823 -0.142 0.000 0.657 283 V HN 0.874 nan 8.190 nan 0.000 0.455 284 E N 0.305 120.518 120.200 0.022 0.000 2.110 284 E HA -0.182 4.161 4.350 -0.012 0.000 0.193 284 E C 2.142 178.763 176.600 0.034 0.000 0.988 284 E CA 1.202 57.610 56.400 0.012 0.000 0.804 284 E CB -0.278 29.427 29.700 0.009 0.000 0.745 284 E HN 0.723 nan 8.360 nan 0.000 0.458 285 E N 0.156 120.395 120.200 0.065 0.000 2.435 285 E HA 0.019 4.362 4.350 -0.012 0.000 0.195 285 E C 0.054 176.704 176.600 0.082 0.000 1.029 285 E CA -0.153 56.287 56.400 0.066 0.000 0.865 285 E CB 0.041 29.781 29.700 0.068 0.000 0.833 285 E HN 0.226 nan 8.360 nan 0.000 0.510 286 L N 2.552 123.840 121.223 0.108 0.000 2.540 286 L HA -0.036 4.297 4.340 -0.012 0.000 0.276 286 L C 0.194 177.114 176.870 0.084 0.000 1.212 286 L CA 0.597 55.511 54.840 0.123 0.000 0.893 286 L CB 0.104 42.258 42.059 0.158 0.000 1.138 286 L HN 0.010 nan 8.230 nan 0.000 0.491 287 E N 5.817 126.078 120.200 0.102 0.000 2.014 287 E HA 0.206 4.549 4.350 -0.012 0.000 0.275 287 E C -2.207 174.461 176.600 0.114 0.000 0.997 287 E CA -1.838 54.620 56.400 0.097 0.000 0.804 287 E CB 0.649 30.416 29.700 0.112 0.000 1.090 287 E HN 0.331 nan 8.360 nan 0.000 0.401 288 P HA 0.025 nan 4.420 nan 0.000 0.271 288 P C -0.616 176.753 177.300 0.116 0.000 1.226 288 P CA -0.077 63.074 63.100 0.084 0.000 0.765 288 P CB 1.026 32.742 31.700 0.026 0.000 0.835 289 K N 1.954 122.464 120.400 0.185 0.000 2.316 289 K HA 0.602 4.915 4.320 -0.012 0.000 0.234 289 K C 0.058 176.731 176.600 0.121 0.000 1.054 289 K CA -0.963 55.430 56.287 0.177 0.000 0.879 289 K CB 0.825 33.509 32.500 0.307 0.000 1.252 289 K HN 0.484 nan 8.250 nan 0.000 0.471 290 A N 1.293 124.137 122.820 0.040 0.000 2.475 290 A HA -0.222 4.091 4.320 -0.012 0.000 0.295 290 A C -0.488 177.087 177.584 -0.015 0.000 1.457 290 A CA 0.947 52.973 52.037 -0.017 0.000 0.734 290 A CB -2.330 16.660 19.000 -0.017 0.000 1.118 290 A HN 0.875 nan 8.150 nan 0.000 0.400 291 N N 0.043 118.735 118.700 -0.014 0.000 2.671 291 N HA -0.191 4.542 4.740 -0.012 0.000 0.261 291 N C 0.105 175.606 175.510 -0.015 0.000 1.053 291 N CA 1.395 54.434 53.050 -0.018 0.000 0.732 291 N CB -1.122 37.346 38.487 -0.032 0.000 0.887 291 N HN 0.999 nan 8.380 nan 0.000 0.546 292 N N -1.864 116.836 118.700 -0.001 0.000 2.727 292 N HA -0.224 4.509 4.740 -0.012 0.000 0.249 292 N C -0.474 175.030 175.510 -0.010 0.000 1.048 292 N CA 1.258 54.304 53.050 -0.005 0.000 0.714 292 N CB -1.797 36.679 38.487 -0.019 0.000 0.959 292 N HN 0.796 nan 8.380 nan 0.000 0.544 293 C N -1.807 117.501 119.300 0.012 0.000 4.300 293 C HA -0.158 4.295 4.460 -0.012 0.000 0.304 293 C C 1.628 176.592 174.990 -0.044 0.000 1.367 293 C CA 1.213 60.239 59.018 0.014 0.000 2.032 293 C CB -2.781 24.975 27.740 0.027 0.000 1.285 293 C HN 0.776 nan 8.230 nan 0.000 0.737 294 T N -4.505 110.007 114.554 -0.069 0.000 3.043 294 T HA 0.271 4.614 4.350 -0.012 0.000 0.272 294 T C 0.041 174.653 174.700 -0.146 0.000 0.990 294 T CA 0.015 62.044 62.100 -0.118 0.000 0.897 294 T CB 0.452 69.266 68.868 -0.090 0.000 1.111 294 T HN 0.655 nan 8.240 nan 0.000 0.529 295 K N 1.084 121.409 120.400 -0.126 0.000 2.378 295 K HA 0.646 4.959 4.320 -0.012 0.000 0.252 295 K C -1.463 175.022 176.600 -0.191 0.000 0.931 295 K CA -0.855 55.345 56.287 -0.144 0.000 0.794 295 K CB 3.072 35.507 32.500 -0.109 0.000 1.181 295 K HN -0.063 nan 8.250 nan 0.000 0.425 296 V N 5.124 124.885 119.914 -0.256 0.000 2.334 296 V HA 0.177 4.290 4.120 -0.012 0.000 0.267 296 V C 0.552 176.240 176.094 -0.676 0.000 1.040 296 V CA -0.258 61.781 62.300 -0.435 0.000 0.866 296 V CB 0.559 32.115 31.823 -0.444 0.000 1.019 296 V HN 0.694 nan 8.190 nan 0.000 0.468 297 L N 5.147 125.968 121.223 -0.670 0.000 2.766 297 L HA 0.451 4.784 4.340 -0.012 0.000 0.242 297 L C 0.074 176.466 176.870 -0.796 0.000 1.136 297 L CA 0.322 54.767 54.840 -0.659 0.000 0.933 297 L CB 1.126 42.927 42.059 -0.430 0.000 1.241 297 L HN 0.495 nan 8.230 nan 0.000 0.522 298 V N -0.507 118.802 119.914 -1.008 0.000 2.851 298 V HA 0.515 4.628 4.120 -0.012 0.000 0.307 298 V C -1.859 173.887 176.094 -0.580 0.000 1.129 298 V CA -0.317 61.601 62.300 -0.637 0.000 0.932 298 V CB 2.515 34.091 31.823 -0.412 0.000 1.024 298 V HN 0.156 nan 8.190 nan 0.000 0.426 299 W N 3.848 125.082 121.300 -0.110 0.000 2.936 299 W HA 0.527 5.181 4.660 -0.010 0.000 0.338 299 W C -0.442 176.130 176.519 0.088 0.000 1.121 299 W CA -0.766 56.578 57.345 -0.002 0.000 1.209 299 W CB 1.755 31.220 29.460 0.009 0.000 1.420 299 W HN 0.637 nan 8.180 nan 0.000 0.516 300 H N 1.619 120.815 119.070 0.210 0.000 2.668 300 H HA 0.259 4.808 4.556 -0.011 0.000 0.303 300 H C -0.051 175.350 175.328 0.121 0.000 1.074 300 H CA 0.399 56.522 56.048 0.124 0.000 1.406 300 H CB 1.238 31.054 29.762 0.090 0.000 1.442 300 H HN 0.130 nan 8.280 nan 0.000 0.482 301 T N 2.596 117.247 114.554 0.162 0.000 2.930 301 T HA 0.258 4.600 4.350 -0.012 0.000 0.313 301 T C -0.197 174.523 174.700 0.034 0.000 1.019 301 T CA -1.044 61.107 62.100 0.085 0.000 1.004 301 T CB 1.420 70.317 68.868 0.048 0.000 0.987 301 T HN 0.485 nan 8.240 nan 0.000 0.456 302 R N 2.913 123.429 120.500 0.026 0.000 2.346 302 R HA 0.502 4.835 4.340 -0.012 0.000 0.311 302 R C 0.167 176.467 176.300 0.000 0.000 0.983 302 R CA -0.393 55.709 56.100 0.004 0.000 0.880 302 R CB 1.120 31.422 30.300 0.003 0.000 1.100 302 R HN 0.877 nan 8.270 nan 0.000 0.453 303 T N 0.629 115.176 114.554 -0.011 0.000 2.899 303 T HA 0.192 4.535 4.350 -0.012 0.000 0.295 303 T C 0.181 174.874 174.700 -0.011 0.000 1.033 303 T CA -0.745 61.345 62.100 -0.017 0.000 1.084 303 T CB 1.140 69.990 68.868 -0.030 0.000 0.979 303 T HN 0.516 nan 8.240 nan 0.000 0.532 304 E N 0.806 121.000 120.200 -0.011 0.000 2.390 304 E HA 0.145 4.488 4.350 -0.012 0.000 0.261 304 E C 0.136 176.731 176.600 -0.009 0.000 1.076 304 E CA -0.740 55.656 56.400 -0.006 0.000 0.905 304 E CB 0.716 30.412 29.700 -0.006 0.000 0.984 304 E HN 0.555 nan 8.360 nan 0.000 0.427 305 K N 1.361 121.759 120.400 -0.004 0.000 2.485 305 K HA -0.008 4.305 4.320 -0.012 0.000 0.277 305 K C -0.646 175.948 176.600 -0.010 0.000 0.990 305 K CA -0.205 56.080 56.287 -0.004 0.000 0.994 305 K CB 0.501 33.002 32.500 0.002 0.000 0.906 305 K HN 0.226 nan 8.250 nan 0.000 0.488 306 V N 4.180 124.085 119.914 -0.015 0.000 2.555 306 V HA -0.038 4.075 4.120 -0.012 0.000 0.286 306 V C 0.348 176.434 176.094 -0.013 0.000 1.044 306 V CA -0.489 61.801 62.300 -0.018 0.000 1.026 306 V CB 0.945 32.752 31.823 -0.026 0.000 0.981 306 V HN 0.782 nan 8.190 nan 0.000 0.480 307 N N 4.998 123.692 118.700 -0.011 0.000 2.411 307 N HA 0.236 4.969 4.740 -0.012 0.000 0.259 307 N C -0.127 175.378 175.510 -0.008 0.000 1.103 307 N CA 0.032 53.078 53.050 -0.007 0.000 0.954 307 N CB 0.560 39.043 38.487 -0.005 0.000 1.085 307 N HN 0.647 nan 8.380 nan 0.000 0.485 308 L N 2.851 124.069 121.223 -0.008 0.000 3.066 308 L HA 0.342 4.675 4.340 -0.012 0.000 0.265 308 L C 1.610 178.477 176.870 -0.004 0.000 1.232 308 L CA -0.238 54.596 54.840 -0.009 0.000 1.031 308 L CB 0.020 42.071 42.059 -0.013 0.000 1.379 308 L HN 0.622 nan 8.230 nan 0.000 0.563 309 A N 0.474 123.294 122.820 -0.001 0.000 2.024 309 A HA -0.157 4.156 4.320 -0.012 0.000 0.220 309 A C 1.556 179.144 177.584 0.008 0.000 1.164 309 A CA 1.531 53.570 52.037 0.004 0.000 0.643 309 A CB -0.241 18.762 19.000 0.005 0.000 0.806 309 A HN 0.514 nan 8.150 nan 0.000 0.451 310 N N -0.119 118.585 118.700 0.006 0.000 2.238 310 N HA 0.084 4.817 4.740 -0.012 0.000 0.222 310 N C -0.186 175.330 175.510 0.009 0.000 1.133 310 N CA -0.018 53.038 53.050 0.011 0.000 0.854 310 N CB 0.419 38.912 38.487 0.010 0.000 1.041 310 N HN 0.525 nan 8.380 nan 0.000 0.510 311 E N 2.553 122.753 120.200 0.001 0.000 2.299 311 E HA 0.194 4.537 4.350 -0.012 0.000 0.272 311 E C -2.300 174.295 176.600 -0.009 0.000 1.043 311 E CA -1.502 54.893 56.400 -0.008 0.000 0.895 311 E CB 0.479 30.167 29.700 -0.019 0.000 1.011 311 E HN 0.043 nan 8.360 nan 0.000 0.432 312 P HA 0.141 nan 4.420 nan 0.000 0.271 312 P C -0.366 176.889 177.300 -0.074 0.000 1.216 312 P CA -0.094 63.005 63.100 -0.002 0.000 0.776 312 P CB 0.940 32.654 31.700 0.025 0.000 0.881 313 K N 0.860 121.177 120.400 -0.138 0.000 2.474 313 K HA 0.092 4.405 4.320 -0.012 0.000 0.202 313 K C 0.450 176.655 176.600 -0.658 0.000 1.248 313 K CA 0.310 56.354 56.287 -0.404 0.000 0.946 313 K CB 0.263 32.446 32.500 -0.529 0.000 1.102 313 K HN 0.340 nan 8.250 nan 0.000 0.541 314 Y N -0.705 119.537 120.300 -0.095 0.000 2.609 314 Y HA 0.244 4.787 4.550 -0.012 0.000 0.281 314 Y C 0.527 176.269 175.900 -0.263 0.000 1.132 314 Y CA -0.055 57.921 58.100 -0.207 0.000 1.264 314 Y CB 0.576 38.851 38.460 -0.308 0.000 1.325 314 Y HN -0.035 nan 8.280 nan 0.000 0.514 315 H N 2.107 121.255 119.070 0.130 0.000 2.726 315 H HA 0.324 4.872 4.556 -0.012 0.000 0.244 315 H C -0.233 175.114 175.328 0.031 0.000 1.669 315 H CA -0.205 55.886 56.048 0.072 0.000 1.293 315 H CB -0.502 29.298 29.762 0.064 0.000 1.640 315 H HN 0.136 nan 8.280 nan 0.000 0.553 316 L N 0.657 121.928 121.223 0.080 0.000 2.472 316 L HA 0.056 4.389 4.340 -0.012 0.000 0.260 316 L C 1.187 178.082 176.870 0.041 0.000 1.209 316 L CA -0.303 54.558 54.840 0.035 0.000 0.817 316 L CB 0.502 42.558 42.059 -0.006 0.000 1.106 316 L HN 0.331 nan 8.230 nan 0.000 0.479 317 D N 0.005 120.418 120.400 0.022 0.000 2.382 317 D HA -0.032 4.601 4.640 -0.012 0.000 0.240 317 D C 1.004 177.313 176.300 0.015 0.000 1.146 317 D CA -0.025 53.986 54.000 0.017 0.000 0.897 317 D CB 1.258 42.063 40.800 0.007 0.000 1.197 317 D HN 0.646 nan 8.370 nan 0.000 0.432 318 T N -0.832 113.731 114.554 0.014 0.000 3.160 318 T HA 0.198 4.541 4.350 -0.012 0.000 0.257 318 T C 0.653 175.357 174.700 0.006 0.000 1.147 318 T CA -0.207 61.900 62.100 0.012 0.000 1.064 318 T CB -0.230 68.645 68.868 0.012 0.000 0.949 318 T HN 0.106 nan 8.240 nan 0.000 0.526 319 V N 0.199 120.115 119.914 0.003 0.000 3.049 319 V HA 0.473 4.586 4.120 -0.012 0.000 0.309 319 V C -0.670 175.422 176.094 -0.003 0.000 1.148 319 V CA -1.594 60.706 62.300 0.000 0.000 0.990 319 V CB 2.593 34.416 31.823 0.000 0.000 1.039 319 V HN 0.209 nan 8.190 nan 0.000 0.430 320 K N 2.460 122.857 120.400 -0.005 0.000 2.211 320 K HA 0.713 5.026 4.320 -0.012 0.000 0.275 320 K C -1.685 174.911 176.600 -0.007 0.000 1.024 320 K CA -0.428 55.854 56.287 -0.008 0.000 0.887 320 K CB 0.901 33.395 32.500 -0.010 0.000 1.084 320 K HN 0.523 nan 8.250 nan 0.000 0.463 321 I N 3.247 123.812 120.570 -0.009 0.000 2.466 321 I HA 0.176 4.339 4.170 -0.012 0.000 0.289 321 I C -0.221 175.890 176.117 -0.010 0.000 1.026 321 I CA -0.559 60.736 61.300 -0.008 0.000 1.078 321 I CB 1.823 39.819 38.000 -0.007 0.000 1.249 321 I HN 0.616 nan 8.210 nan 0.000 0.429 322 E N 5.421 125.617 120.200 -0.007 0.000 2.313 322 E HA 0.569 4.912 4.350 -0.012 0.000 0.276 322 E C -1.196 175.398 176.600 -0.010 0.000 1.031 322 E CA -0.301 56.094 56.400 -0.009 0.000 0.857 322 E CB 1.012 30.712 29.700 -0.001 0.000 1.040 322 E HN 0.452 nan 8.360 nan 0.000 0.408 323 V N 0.000 119.902 119.914 -0.021 0.000 2.409 323 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 323 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 323 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 323 V HN 0.000 nan 8.190 nan 0.000 0.556