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 2pn8_1_E DATA FIRST_RESID 79 DATA SEQUENCE YFQSMPAPYW EGTAVIDGEF KELKLTDYRG KYLVFFFYPL DFTFVCPTEI DATA SEQUENCE IAFGDRLEEF RSINTEVVAC SVDSQFTHLA WINTPRRQGG LGPIRIPLLS DATA SEQUENCE DLTHQISKDY GVYLEDSGHT LRGLFIIDDK GILRQITLND LPVGRSVDET DATA SEQUENCE LRLVQAFQYT DKHGEVCPAG WKPGSETIIP DPAGKLKYFD K 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 79 Y HA 0.000 nan 4.550 nan 0.000 0.201 79 Y C 0.000 176.036 175.900 0.227 0.000 1.272 79 Y CA 0.000 58.178 58.100 0.130 0.000 1.940 79 Y CB 0.000 38.493 38.460 0.054 0.000 1.050 80 F N 0.184 120.211 119.950 0.127 0.000 2.629 80 F HA 0.670 5.197 4.527 -0.000 0.000 0.316 80 F C -0.885 174.979 175.800 0.107 0.000 1.081 80 F CA -1.420 56.638 58.000 0.098 0.000 0.954 80 F CB 1.475 40.498 39.000 0.038 0.000 1.337 80 F HN 0.414 nan 8.300 nan 0.000 0.474 81 Q N 0.855 120.749 119.800 0.157 0.000 2.352 81 Q HA 0.343 4.682 4.340 -0.001 0.000 0.260 81 Q C -0.086 175.893 176.000 -0.035 0.000 0.976 81 Q CA 0.633 56.464 55.803 0.047 0.000 0.881 81 Q CB 0.864 29.667 28.738 0.109 0.000 1.235 81 Q HN 0.959 nan 8.270 nan 0.000 0.419 82 S N -0.441 115.201 115.700 -0.095 0.000 3.711 82 S HA -0.212 4.258 4.470 -0.001 0.000 0.374 82 S C -0.049 174.427 174.600 -0.206 0.000 0.969 82 S CA 0.593 58.742 58.200 -0.085 0.000 1.198 82 S CB -1.963 61.256 63.200 0.031 0.000 0.903 82 S HN 0.727 nan 8.310 nan 0.000 0.493 83 M N 0.112 119.404 119.600 -0.514 0.000 2.185 83 M HA 0.625 5.104 4.480 -0.001 0.000 0.357 83 M C -2.134 174.033 176.300 -0.222 0.000 1.260 83 M CA -1.650 53.251 55.300 -0.665 0.000 1.124 83 M CB -0.630 31.401 32.600 -0.948 0.000 1.600 83 M HN 0.075 nan 8.290 nan 0.000 0.467 84 P HA 0.414 nan 4.420 nan 0.000 0.268 84 P C -0.120 177.136 177.300 -0.074 0.000 1.204 84 P CA -0.025 63.052 63.100 -0.037 0.000 0.768 84 P CB 0.409 32.120 31.700 0.019 0.000 0.842 85 A N 5.908 128.694 122.820 -0.057 0.000 2.520 85 A HA 0.286 4.606 4.320 -0.001 0.000 0.245 85 A C -1.934 175.598 177.584 -0.085 0.000 1.072 85 A CA -0.882 51.120 52.037 -0.058 0.000 0.761 85 A CB -1.274 17.770 19.000 0.073 0.000 1.004 85 A HN 0.415 nan 8.150 nan 0.000 0.499 86 P HA 0.016 nan 4.420 nan 0.000 0.265 86 P C -0.387 176.971 177.300 0.097 0.000 1.193 86 P CA 0.324 63.341 63.100 -0.138 0.000 0.765 86 P CB 0.117 31.597 31.700 -0.367 0.000 0.823 87 Y N 4.758 125.050 120.300 -0.014 0.000 2.597 87 Y HA 0.204 4.753 4.550 -0.001 0.000 0.336 87 Y C 0.026 175.994 175.900 0.114 0.000 1.216 87 Y CA 0.389 58.457 58.100 -0.054 0.000 1.463 87 Y CB 0.285 38.698 38.460 -0.078 0.000 1.303 87 Y HN 0.421 nan 8.280 nan 0.000 0.576 88 W N 5.877 126.698 121.300 -0.798 0.000 3.107 88 W HA 0.600 5.260 4.660 -0.001 0.000 0.331 88 W C -1.894 174.108 176.519 -0.862 0.000 1.204 88 W CA -0.983 56.004 57.345 -0.596 0.000 1.184 88 W CB 1.160 30.442 29.460 -0.297 0.000 1.421 88 W HN 0.717 nan 8.180 nan 0.000 0.544 89 E N 1.602 121.809 120.200 0.011 0.000 2.390 89 E HA 0.810 5.160 4.350 -0.001 0.000 0.277 89 E C -0.660 176.063 176.600 0.206 0.000 0.939 89 E CA -0.921 55.547 56.400 0.114 0.000 0.769 89 E CB 2.278 32.019 29.700 0.068 0.000 1.251 89 E HN 0.887 nan 8.360 nan 0.000 0.450 90 G N 0.477 109.391 108.800 0.190 0.000 2.320 90 G HA2 0.333 4.292 3.960 -0.001 0.000 0.296 90 G HA3 0.333 4.292 3.960 -0.001 0.000 0.296 90 G C -1.256 173.686 174.900 0.070 0.000 1.306 90 G CA -0.690 44.470 45.100 0.100 0.000 0.836 90 G HN 0.433 nan 8.290 nan 0.000 0.517 91 T N 0.876 115.431 114.554 0.002 0.000 2.780 91 T HA 0.644 4.993 4.350 -0.001 0.000 0.294 91 T C 0.394 175.083 174.700 -0.018 0.000 0.949 91 T CA 0.716 62.796 62.100 -0.034 0.000 1.074 91 T CB 1.139 69.914 68.868 -0.155 0.000 0.910 91 T HN 1.259 nan 8.240 nan 0.000 0.501 92 A N 2.982 125.826 122.820 0.041 0.000 2.356 92 A HA 0.755 5.074 4.320 -0.001 0.000 0.323 92 A C -0.397 177.268 177.584 0.135 0.000 1.119 92 A CA -0.757 51.324 52.037 0.074 0.000 0.790 92 A CB 1.210 20.256 19.000 0.076 0.000 1.273 92 A HN 0.649 nan 8.150 nan 0.000 0.452 93 V N 2.321 122.332 119.914 0.161 0.000 2.385 93 V HA 0.354 4.473 4.120 -0.001 0.000 0.269 93 V C -0.330 175.821 176.094 0.094 0.000 1.043 93 V CA 0.245 62.664 62.300 0.198 0.000 0.906 93 V CB 0.252 32.211 31.823 0.226 0.000 0.995 93 V HN 0.605 nan 8.190 nan 0.000 0.467 94 I N 4.030 124.649 120.570 0.082 0.000 2.439 94 I HA 0.405 4.574 4.170 -0.001 0.000 0.285 94 I C -0.259 175.872 176.117 0.023 0.000 1.021 94 I CA -0.588 60.740 61.300 0.047 0.000 1.091 94 I CB 1.794 39.828 38.000 0.057 0.000 1.242 94 I HN 0.565 nan 8.210 nan 0.000 0.439 95 D N 5.395 125.801 120.400 0.010 0.000 2.686 95 D HA -0.198 4.442 4.640 -0.001 0.000 0.235 95 D C 1.158 177.448 176.300 -0.017 0.000 1.160 95 D CA 1.646 55.644 54.000 -0.003 0.000 0.645 95 D CB -0.854 39.946 40.800 -0.000 0.000 1.039 95 D HN 1.168 nan 8.370 nan 0.000 0.423 96 G N -0.397 108.393 108.800 -0.016 0.000 2.162 96 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.260 96 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.260 96 G C 0.105 174.938 174.900 -0.110 0.000 0.976 96 G CA 0.824 45.899 45.100 -0.041 0.000 0.655 96 G HN 0.539 nan 8.290 nan 0.000 0.533 97 E N -0.846 119.301 120.200 -0.089 0.000 2.299 97 E HA 0.637 4.987 4.350 -0.001 0.000 0.265 97 E C -0.778 175.810 176.600 -0.020 0.000 0.911 97 E CA -1.158 55.143 56.400 -0.166 0.000 0.789 97 E CB 1.055 30.704 29.700 -0.084 0.000 1.246 97 E HN 0.018 nan 8.360 nan 0.000 0.427 98 F N 1.739 121.668 119.950 -0.034 0.000 2.424 98 F HA 0.343 4.870 4.527 -0.001 0.000 0.356 98 F C 0.492 176.279 175.800 -0.023 0.000 1.110 98 F CA -0.585 57.384 58.000 -0.052 0.000 1.161 98 F CB 0.329 39.268 39.000 -0.102 0.000 1.115 98 F HN -0.025 nan 8.300 nan 0.000 0.507 99 K N 1.919 122.426 120.400 0.178 0.000 2.469 99 K HA 0.226 4.546 4.320 -0.001 0.000 0.254 99 K C -0.742 175.910 176.600 0.086 0.000 0.939 99 K CA -0.862 55.488 56.287 0.104 0.000 0.812 99 K CB 2.861 35.407 32.500 0.078 0.000 1.301 99 K HN 0.686 nan 8.250 nan 0.000 0.433 100 E N 2.406 122.646 120.200 0.067 0.000 2.316 100 E HA 0.214 4.564 4.350 -0.001 0.000 0.275 100 E C -1.144 175.501 176.600 0.075 0.000 1.029 100 E CA -0.445 55.993 56.400 0.064 0.000 0.871 100 E CB 0.626 30.356 29.700 0.050 0.000 1.022 100 E HN 0.306 nan 8.360 nan 0.000 0.418 101 L N 4.120 125.416 121.223 0.122 0.000 2.401 101 L HA 0.527 4.867 4.340 -0.001 0.000 0.266 101 L C -1.510 175.452 176.870 0.154 0.000 0.991 101 L CA -0.434 54.506 54.840 0.167 0.000 0.818 101 L CB 1.828 44.059 42.059 0.288 0.000 1.321 101 L HN 0.527 nan 8.230 nan 0.000 0.413 102 K N 3.700 124.030 120.400 -0.117 0.000 2.469 102 K HA 0.334 4.654 4.320 -0.001 0.000 0.254 102 K C 0.115 176.104 176.600 -1.019 0.000 0.939 102 K CA -0.867 55.103 56.287 -0.529 0.000 0.812 102 K CB 2.337 34.691 32.500 -0.243 0.000 1.301 102 K HN 0.520 nan 8.250 nan 0.000 0.433 103 L N 2.122 122.219 121.223 -1.877 0.000 2.079 103 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 103 L C 1.969 178.504 176.870 -0.558 0.000 1.081 103 L CA 2.446 56.329 54.840 -1.596 0.000 0.752 103 L CB -0.765 40.290 42.059 -1.673 0.000 0.896 103 L HN 0.953 nan 8.230 nan 0.000 0.433 104 T N -4.586 109.748 114.554 -0.368 0.000 3.051 104 T HA -0.111 4.239 4.350 -0.001 0.000 0.269 104 T C 1.468 176.070 174.700 -0.164 0.000 1.127 104 T CA 0.904 62.916 62.100 -0.146 0.000 1.107 104 T CB -0.671 68.188 68.868 -0.016 0.000 0.898 104 T HN 0.325 nan 8.240 nan 0.000 0.517 105 D N 0.768 121.015 120.400 -0.255 0.000 2.263 105 D HA -0.044 4.596 4.640 -0.001 0.000 0.208 105 D C 0.770 176.774 176.300 -0.492 0.000 0.971 105 D CA 0.939 54.719 54.000 -0.367 0.000 0.867 105 D CB -0.273 40.236 40.800 -0.486 0.000 0.929 105 D HN 0.585 nan 8.370 nan 0.000 0.492 106 Y N 0.208 120.425 120.300 -0.140 0.000 2.457 106 Y HA 0.148 4.697 4.550 -0.001 0.000 0.263 106 Y C 0.877 176.735 175.900 -0.069 0.000 1.164 106 Y CA -0.397 57.654 58.100 -0.083 0.000 1.274 106 Y CB 0.220 38.631 38.460 -0.082 0.000 1.097 106 Y HN -0.336 nan 8.280 nan 0.000 0.523 107 R N 0.561 121.060 120.500 -0.001 0.000 2.638 107 R HA 0.104 4.444 4.340 -0.001 0.000 0.268 107 R C 1.357 177.662 176.300 0.008 0.000 1.006 107 R CA 1.027 57.120 56.100 -0.011 0.000 1.088 107 R CB -0.228 30.050 30.300 -0.037 0.000 0.950 107 R HN 0.611 nan 8.270 nan 0.000 0.419 108 G N 1.480 110.292 108.800 0.020 0.000 2.195 108 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.246 108 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.246 108 G C -0.106 174.847 174.900 0.089 0.000 0.984 108 G CA 0.354 45.480 45.100 0.042 0.000 0.633 108 G HN 0.496 nan 8.290 nan 0.000 0.525 109 K N -0.644 119.824 120.400 0.114 0.000 2.435 109 K HA 0.582 4.902 4.320 -0.001 0.000 0.251 109 K C -0.825 175.893 176.600 0.196 0.000 0.954 109 K CA -1.075 55.327 56.287 0.193 0.000 0.820 109 K CB 1.735 34.366 32.500 0.219 0.000 1.292 109 K HN 0.020 nan 8.250 nan 0.000 0.436 110 Y N 1.083 121.457 120.300 0.123 0.000 2.457 110 Y HA 0.176 4.725 4.550 -0.001 0.000 0.341 110 Y C -0.056 175.909 175.900 0.109 0.000 1.240 110 Y CA 0.100 58.272 58.100 0.119 0.000 1.437 110 Y CB 0.513 39.063 38.460 0.150 0.000 1.328 110 Y HN 0.331 nan 8.280 nan 0.000 0.588 111 L N 2.877 124.192 121.223 0.152 0.000 2.438 111 L HA 0.555 4.895 4.340 -0.001 0.000 0.270 111 L C -1.594 175.336 176.870 0.100 0.000 0.972 111 L CA -0.688 54.179 54.840 0.045 0.000 0.831 111 L CB 1.715 43.712 42.059 -0.103 0.000 1.273 111 L HN 0.307 nan 8.230 nan 0.000 0.405 112 V N 5.931 125.868 119.914 0.038 0.000 2.334 112 V HA 0.293 4.413 4.120 -0.001 0.000 0.267 112 V C -0.560 175.553 176.094 0.031 0.000 1.040 112 V CA -0.179 62.134 62.300 0.022 0.000 0.866 112 V CB 0.472 32.187 31.823 -0.180 0.000 1.019 112 V HN 0.602 nan 8.190 nan 0.000 0.468 113 F N 8.660 128.582 119.950 -0.048 0.000 2.388 113 F HA 0.743 5.270 4.527 -0.001 0.000 0.358 113 F C -0.598 175.170 175.800 -0.052 0.000 1.122 113 F CA -2.015 55.874 58.000 -0.186 0.000 1.056 113 F CB 0.997 39.898 39.000 -0.165 0.000 1.155 113 F HN 0.440 nan 8.300 nan 0.000 0.461 114 F N 5.020 124.529 119.950 -0.736 0.000 2.556 114 F HA 0.746 5.273 4.527 -0.001 0.000 0.314 114 F C -2.039 173.348 175.800 -0.688 0.000 1.106 114 F CA -1.658 56.016 58.000 -0.545 0.000 0.911 114 F CB 0.859 39.660 39.000 -0.333 0.000 1.190 114 F HN 0.194 nan 8.300 nan 0.000 0.448 115 F N 3.300 123.116 119.950 -0.223 0.000 2.399 115 F HA 0.550 5.077 4.527 -0.001 0.000 0.334 115 F C -0.393 175.467 175.800 0.101 0.000 1.097 115 F CA -0.803 57.056 58.000 -0.236 0.000 1.076 115 F CB 1.327 40.214 39.000 -0.188 0.000 1.162 115 F HN 0.606 nan 8.300 nan 0.000 0.495 116 Y N 1.048 121.434 120.300 0.144 0.000 2.512 116 Y HA 0.579 5.128 4.550 -0.001 0.000 0.348 116 Y C -2.677 173.278 175.900 0.093 0.000 0.990 116 Y CA -3.220 54.976 58.100 0.160 0.000 1.033 116 Y CB 0.770 39.343 38.460 0.189 0.000 1.259 116 Y HN 0.234 nan 8.280 nan 0.000 0.461 117 P HA -0.140 nan 4.420 nan 0.000 0.211 117 P C -0.675 176.475 177.300 -0.250 0.000 1.181 117 P CA 1.874 64.900 63.100 -0.123 0.000 0.929 117 P CB 0.279 31.842 31.700 -0.229 0.000 0.789 118 L N -2.534 118.607 121.223 -0.137 0.000 2.513 118 L HA 0.298 4.638 4.340 -0.001 0.000 0.261 118 L C -0.835 175.898 176.870 -0.228 0.000 0.945 118 L CA -1.141 53.584 54.840 -0.191 0.000 0.848 118 L CB 2.173 44.056 42.059 -0.293 0.000 1.334 118 L HN -0.238 nan 8.230 nan 0.000 0.407 119 D N 1.635 121.810 120.400 -0.375 0.000 2.419 119 D HA 0.219 4.858 4.640 -0.001 0.000 0.236 119 D C 0.206 175.867 176.300 -1.064 0.000 1.165 119 D CA 0.691 53.927 54.000 -1.273 0.000 0.882 119 D CB 0.242 40.572 40.800 -0.784 0.000 1.201 119 D HN 0.379 nan 8.370 nan 0.000 0.443 120 F N -1.899 117.046 119.950 -1.675 0.000 3.018 120 F HA -0.283 4.244 4.527 -0.001 0.000 0.287 120 F C 1.259 176.733 175.800 -0.544 0.000 0.813 120 F CA 0.912 58.466 58.000 -0.744 0.000 1.209 120 F CB -2.309 36.405 39.000 -0.477 0.000 1.321 120 F HN 0.406 nan 8.300 nan 0.000 0.477 121 T N -3.895 110.357 114.554 -0.504 0.000 2.664 121 T HA 0.758 5.108 4.350 -0.001 0.000 0.232 121 T C 0.824 175.115 174.700 -0.683 0.000 0.958 121 T CA 0.288 61.802 62.100 -0.977 0.000 1.095 121 T CB 0.750 69.149 68.868 -0.782 0.000 1.938 121 T HN -0.121 nan 8.240 nan 0.000 0.536 122 F N -0.708 119.305 119.950 0.105 0.000 2.495 122 F HA 0.402 4.929 4.527 -0.001 0.000 0.271 122 F C 2.602 178.461 175.800 0.099 0.000 0.889 122 F CA -0.287 57.773 58.000 0.100 0.000 1.129 122 F CB -0.893 38.148 39.000 0.068 0.000 1.169 122 F HN 0.221 nan 8.300 nan 0.000 0.781 123 V N -0.081 119.993 119.914 0.267 0.000 2.427 123 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 123 V C 2.338 178.515 176.094 0.139 0.000 1.051 123 V CA 1.619 64.021 62.300 0.170 0.000 1.048 123 V CB -0.925 30.987 31.823 0.149 0.000 0.666 123 V HN 0.565 nan 8.190 nan 0.000 0.456 124 C N 0.645 120.039 119.300 0.157 0.000 2.367 124 C HA -0.127 4.333 4.460 -0.001 0.000 0.276 124 C C 0.809 175.854 174.990 0.091 0.000 1.195 124 C CA 1.733 60.847 59.018 0.160 0.000 1.756 124 C CB -2.267 25.622 27.740 0.247 0.000 2.046 124 C HN 0.503 nan 8.230 nan 0.000 0.453 125 P HA -0.122 nan 4.420 nan 0.000 0.218 125 P C 1.534 178.784 177.300 -0.082 0.000 1.148 125 P CA 2.904 65.964 63.100 -0.067 0.000 0.822 125 P CB -0.544 31.168 31.700 0.019 0.000 0.784 126 T N -2.052 112.504 114.554 0.003 0.000 2.788 126 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 126 T C 1.765 176.450 174.700 -0.025 0.000 1.044 126 T CA 1.215 63.309 62.100 -0.010 0.000 1.139 126 T CB -0.841 68.038 68.868 0.019 0.000 0.867 126 T HN 0.224 nan 8.240 nan 0.000 0.454 127 E N 0.830 121.033 120.200 0.004 0.000 2.046 127 E HA 0.068 4.418 4.350 -0.001 0.000 0.190 127 E C 2.273 178.944 176.600 0.117 0.000 0.982 127 E CA 1.073 57.487 56.400 0.025 0.000 0.800 127 E CB -0.274 29.452 29.700 0.044 0.000 0.756 127 E HN 0.525 nan 8.360 nan 0.000 0.449 128 I N 1.148 121.761 120.570 0.072 0.000 2.226 128 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 128 I C 2.353 178.482 176.117 0.020 0.000 1.100 128 I CA 1.154 62.498 61.300 0.075 0.000 1.374 128 I CB -0.179 37.675 38.000 -0.243 0.000 1.057 128 I HN 0.091 nan 8.210 nan 0.000 0.413 129 I N 0.474 121.002 120.570 -0.071 0.000 2.315 129 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 129 I C 2.782 178.881 176.117 -0.030 0.000 1.117 129 I CA 1.119 62.376 61.300 -0.073 0.000 1.404 129 I CB -0.436 37.500 38.000 -0.108 0.000 1.071 129 I HN 0.170 nan 8.210 nan 0.000 0.419 130 A N 0.906 123.698 122.820 -0.048 0.000 1.883 130 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 130 A C 2.091 179.604 177.584 -0.118 0.000 1.186 130 A CA 1.716 53.682 52.037 -0.119 0.000 0.624 130 A CB -1.005 17.865 19.000 -0.218 0.000 0.822 130 A HN 0.324 nan 8.150 nan 0.000 0.444 131 F N 0.166 120.097 119.950 -0.032 0.000 2.146 131 F HA 0.028 4.554 4.527 -0.001 0.000 0.298 131 F C 2.678 178.505 175.800 0.045 0.000 1.096 131 F CA 1.153 59.156 58.000 0.005 0.000 1.275 131 F CB -0.848 38.106 39.000 -0.076 0.000 1.008 131 F HN 0.280 nan 8.300 nan 0.000 0.480 132 G N -0.482 108.433 108.800 0.192 0.000 2.418 132 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 132 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 132 G C 1.198 176.146 174.900 0.079 0.000 1.158 132 G CA 1.143 46.304 45.100 0.103 0.000 0.771 132 G HN 0.214 nan 8.290 nan 0.000 0.545 133 D N 0.017 120.446 120.400 0.047 0.000 2.312 133 D HA 0.024 4.664 4.640 -0.001 0.000 0.211 133 D C 2.111 178.441 176.300 0.050 0.000 0.964 133 D CA 0.481 54.498 54.000 0.028 0.000 0.877 133 D CB 0.030 40.828 40.800 -0.005 0.000 0.924 133 D HN 0.280 nan 8.370 nan 0.000 0.515 134 R N 0.007 120.564 120.500 0.095 0.000 2.586 134 R HA 0.165 4.505 4.340 -0.001 0.000 0.336 134 R C 1.254 177.709 176.300 0.258 0.000 1.060 134 R CA -0.238 55.935 56.100 0.123 0.000 1.079 134 R CB 0.344 30.696 30.300 0.088 0.000 1.317 134 R HN 0.012 nan 8.270 nan 0.000 0.568 135 L N 1.394 122.768 121.223 0.252 0.000 2.079 135 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 135 L C 1.772 178.822 176.870 0.299 0.000 1.081 135 L CA 1.944 56.979 54.840 0.325 0.000 0.752 135 L CB -0.055 42.119 42.059 0.192 0.000 0.896 135 L HN 0.075 nan 8.230 nan 0.000 0.433 136 E N 0.008 120.311 120.200 0.173 0.000 2.268 136 E HA -0.202 4.148 4.350 -0.001 0.000 0.195 136 E C 2.025 178.677 176.600 0.087 0.000 0.995 136 E CA 0.907 57.380 56.400 0.121 0.000 0.836 136 E CB -0.126 29.616 29.700 0.071 0.000 0.763 136 E HN 0.664 nan 8.360 nan 0.000 0.491 137 E N -0.663 119.560 120.200 0.039 0.000 2.265 137 E HA -0.126 4.224 4.350 -0.001 0.000 0.196 137 E C 1.489 177.952 176.600 -0.228 0.000 0.996 137 E CA 0.632 56.953 56.400 -0.132 0.000 0.832 137 E CB -0.104 29.438 29.700 -0.263 0.000 0.756 137 E HN 0.267 nan 8.360 nan 0.000 0.491 138 F N 0.258 120.267 119.950 0.097 0.000 2.243 138 F HA 0.100 4.626 4.527 -0.001 0.000 0.287 138 F C 2.399 178.264 175.800 0.109 0.000 1.067 138 F CA 0.360 58.432 58.000 0.119 0.000 1.304 138 F CB -0.080 39.015 39.000 0.158 0.000 1.087 138 F HN -0.230 nan 8.300 nan 0.000 0.513 139 R N 0.442 121.119 120.500 0.296 0.000 2.120 139 R HA -0.138 4.201 4.340 -0.001 0.000 0.234 139 R C 2.278 178.662 176.300 0.140 0.000 1.123 139 R CA 1.537 57.759 56.100 0.203 0.000 0.975 139 R CB -0.707 29.694 30.300 0.169 0.000 0.866 139 R HN 0.355 nan 8.270 nan 0.000 0.446 140 S N 1.142 116.906 115.700 0.106 0.000 2.474 140 S HA -0.089 4.381 4.470 -0.001 0.000 0.235 140 S C 1.570 176.210 174.600 0.067 0.000 0.997 140 S CA 0.859 59.100 58.200 0.068 0.000 0.949 140 S CB -0.393 62.829 63.200 0.037 0.000 0.766 140 S HN 0.525 nan 8.310 nan 0.000 0.517 141 I N -2.070 118.550 120.570 0.084 0.000 3.531 141 I HA 0.510 4.680 4.170 -0.001 0.000 0.341 141 I C 0.106 176.295 176.117 0.119 0.000 1.550 141 I CA -0.571 60.777 61.300 0.080 0.000 1.087 141 I CB -0.721 37.308 38.000 0.048 0.000 1.408 141 I HN 0.094 nan 8.210 nan 0.000 0.484 142 N N 1.324 120.106 118.700 0.138 0.000 2.735 142 N HA -0.169 4.571 4.740 -0.001 0.000 0.248 142 N C -0.952 174.695 175.510 0.230 0.000 1.083 142 N CA 1.398 54.547 53.050 0.164 0.000 0.703 142 N CB -1.106 37.469 38.487 0.146 0.000 1.005 142 N HN 0.683 nan 8.380 nan 0.000 0.550 143 T N 0.515 115.224 114.554 0.258 0.000 2.879 143 T HA 0.393 4.743 4.350 -0.001 0.000 0.290 143 T C -0.592 174.278 174.700 0.283 0.000 0.993 143 T CA -0.810 61.482 62.100 0.320 0.000 0.975 143 T CB 1.934 71.046 68.868 0.406 0.000 0.981 143 T HN 0.032 nan 8.240 nan 0.000 0.439 144 E N 1.526 121.855 120.200 0.215 0.000 2.243 144 E HA 0.720 5.070 4.350 -0.001 0.000 0.260 144 E C -0.699 175.880 176.600 -0.034 0.000 0.985 144 E CA -0.812 55.671 56.400 0.138 0.000 0.858 144 E CB 2.216 32.064 29.700 0.247 0.000 1.210 144 E HN 0.311 nan 8.360 nan 0.000 0.411 145 V N 0.798 120.659 119.914 -0.088 0.000 2.709 145 V HA 0.454 4.573 4.120 -0.001 0.000 0.308 145 V C -0.533 175.445 176.094 -0.193 0.000 1.062 145 V CA -0.840 61.341 62.300 -0.197 0.000 0.901 145 V CB 2.133 33.807 31.823 -0.249 0.000 1.003 145 V HN 0.355 nan 8.190 nan 0.000 0.425 146 V N 2.936 122.693 119.914 -0.261 0.000 2.623 146 V HA 0.845 4.965 4.120 -0.001 0.000 0.304 146 V C 0.088 175.802 176.094 -0.633 0.000 1.054 146 V CA -0.451 61.671 62.300 -0.297 0.000 0.882 146 V CB 1.946 33.669 31.823 -0.167 0.000 1.002 146 V HN 1.072 nan 8.190 nan 0.000 0.424 147 A N 3.157 125.520 122.820 -0.761 0.000 2.320 147 A HA 0.872 5.192 4.320 -0.001 0.000 0.334 147 A C -0.543 176.620 177.584 -0.701 0.000 1.147 147 A CA -0.461 50.902 52.037 -1.124 0.000 0.820 147 A CB 1.520 19.900 19.000 -1.033 0.000 1.218 147 A HN 1.141 nan 8.150 nan 0.000 0.482 148 C N 1.591 120.429 119.300 -0.770 0.000 2.686 148 C HA 0.867 5.327 4.460 -0.001 0.000 0.318 148 C C -0.063 174.523 174.990 -0.674 0.000 1.160 148 C CA 0.348 58.955 59.018 -0.685 0.000 1.396 148 C CB 0.659 27.750 27.740 -1.082 0.000 1.924 148 C HN 1.574 nan 8.230 nan 0.000 0.471 149 S N 2.903 118.305 115.700 -0.497 0.000 2.685 149 S HA 0.563 5.033 4.470 -0.001 0.000 0.282 149 S C 0.531 175.059 174.600 -0.120 0.000 1.159 149 S CA 0.075 57.996 58.200 -0.466 0.000 0.833 149 S CB 1.012 63.688 63.200 -0.875 0.000 1.151 149 S HN 1.942 nan 8.310 nan 0.000 0.485 150 V N -1.484 118.399 119.914 -0.053 0.000 3.444 150 V HA 0.170 4.289 4.120 -0.001 0.000 0.271 150 V C 0.277 176.373 176.094 0.003 0.000 1.188 150 V CA 0.521 62.856 62.300 0.059 0.000 1.168 150 V CB -1.401 30.517 31.823 0.158 0.000 0.810 150 V HN 0.728 nan 8.190 nan 0.000 0.500 151 D N 2.319 122.667 120.400 -0.086 0.000 2.357 151 D HA 0.210 4.850 4.640 -0.001 0.000 0.242 151 D C 0.716 176.813 176.300 -0.339 0.000 1.153 151 D CA 0.878 54.777 54.000 -0.168 0.000 0.918 151 D CB 1.570 42.278 40.800 -0.155 0.000 1.181 151 D HN 0.611 nan 8.370 nan 0.000 0.435 152 S N 0.597 116.160 115.700 -0.229 0.000 2.600 152 S HA -0.058 4.412 4.470 -0.001 0.000 0.265 152 S C 1.332 175.670 174.600 -0.437 0.000 1.325 152 S CA -0.523 57.546 58.200 -0.219 0.000 1.002 152 S CB 1.303 64.531 63.200 0.048 0.000 0.921 152 S HN 0.500 nan 8.310 nan 0.000 0.554 153 Q N 0.991 120.507 119.800 -0.474 0.000 2.170 153 Q HA -0.160 4.180 4.340 -0.001 0.000 0.203 153 Q C 1.506 177.318 176.000 -0.313 0.000 0.976 153 Q CA 1.609 57.089 55.803 -0.539 0.000 0.858 153 Q CB -0.832 27.278 28.738 -1.047 0.000 0.907 153 Q HN 0.797 nan 8.270 nan 0.000 0.433 154 F N 2.155 122.065 119.950 -0.068 0.000 2.146 154 F HA -0.065 4.462 4.527 -0.001 0.000 0.298 154 F C 2.568 178.483 175.800 0.191 0.000 1.096 154 F CA 1.584 59.686 58.000 0.170 0.000 1.275 154 F CB -0.846 38.218 39.000 0.106 0.000 1.008 154 F HN 0.025 nan 8.300 nan 0.000 0.480 155 T N -1.505 113.219 114.554 0.284 0.000 2.777 155 T HA -0.168 4.182 4.350 -0.001 0.000 0.266 155 T C 1.727 176.648 174.700 0.368 0.000 1.040 155 T CA 1.542 63.819 62.100 0.296 0.000 1.141 155 T CB -0.377 68.595 68.868 0.174 0.000 0.868 155 T HN 0.201 nan 8.240 nan 0.000 0.444 156 H N 0.728 119.934 119.070 0.228 0.000 2.319 156 H HA -0.036 4.520 4.556 -0.001 0.000 0.297 156 H C 2.179 177.659 175.328 0.254 0.000 1.097 156 H CA 1.105 57.301 56.048 0.247 0.000 1.285 156 H CB -0.846 29.015 29.762 0.165 0.000 1.368 156 H HN 0.170 nan 8.280 nan 0.000 0.495 157 L N 0.588 122.047 121.223 0.393 0.000 2.056 157 L HA -0.006 4.333 4.340 -0.001 0.000 0.207 157 L C 2.469 179.505 176.870 0.276 0.000 1.078 157 L CA 1.789 56.807 54.840 0.298 0.000 0.749 157 L CB -1.037 41.209 42.059 0.312 0.000 0.901 157 L HN 0.209 nan 8.230 nan 0.000 0.433 158 A N -1.254 121.777 122.820 0.351 0.000 1.908 158 A HA -0.290 4.029 4.320 -0.001 0.000 0.218 158 A C 2.149 180.004 177.584 0.452 0.000 1.181 158 A CA 1.916 54.190 52.037 0.394 0.000 0.627 158 A CB -1.438 17.842 19.000 0.466 0.000 0.818 158 A HN 0.719 nan 8.150 nan 0.000 0.445 159 W N 0.434 121.786 121.300 0.088 0.000 2.418 159 W HA -0.043 4.617 4.660 -0.001 0.000 0.292 159 W C 1.855 178.289 176.519 -0.142 0.000 1.213 159 W CA 1.027 58.183 57.345 -0.315 0.000 1.283 159 W CB -0.512 28.574 29.460 -0.622 0.000 1.119 159 W HN 0.321 nan 8.180 nan 0.000 0.542 160 I N 1.000 121.587 120.570 0.028 0.000 2.226 160 I HA -0.349 3.821 4.170 -0.001 0.000 0.245 160 I C 1.552 177.654 176.117 -0.026 0.000 1.100 160 I CA 1.386 62.634 61.300 -0.086 0.000 1.374 160 I CB -0.651 37.333 38.000 -0.026 0.000 1.057 160 I HN -0.118 nan 8.210 nan 0.000 0.413 161 N N 0.421 119.162 118.700 0.068 0.000 2.515 161 N HA -0.006 4.734 4.740 -0.001 0.000 0.191 161 N C 0.003 175.576 175.510 0.104 0.000 1.182 161 N CA 0.484 53.582 53.050 0.081 0.000 0.879 161 N CB -0.153 38.401 38.487 0.111 0.000 0.984 161 N HN 0.241 nan 8.380 nan 0.000 0.453 162 T N 2.305 116.927 114.554 0.113 0.000 2.795 162 T HA 0.329 4.679 4.350 -0.001 0.000 0.282 162 T C -2.497 172.237 174.700 0.057 0.000 0.980 162 T CA -1.455 60.738 62.100 0.154 0.000 1.012 162 T CB 2.104 71.167 68.868 0.325 0.000 0.936 162 T HN -0.085 nan 8.240 nan 0.000 0.457 163 P HA 0.174 nan 4.420 nan 0.000 0.267 163 P C 0.843 178.149 177.300 0.010 0.000 1.200 163 P CA -0.247 62.868 63.100 0.025 0.000 0.772 163 P CB 0.664 32.388 31.700 0.041 0.000 0.855 164 R N 2.233 122.718 120.500 -0.026 0.000 2.127 164 R HA -0.162 4.177 4.340 -0.001 0.000 0.238 164 R C 1.908 178.214 176.300 0.011 0.000 1.134 164 R CA 1.491 57.569 56.100 -0.036 0.000 0.975 164 R CB -0.250 30.018 30.300 -0.053 0.000 0.865 164 R HN 0.478 nan 8.270 nan 0.000 0.447 165 R N 0.473 120.988 120.500 0.024 0.000 2.237 165 R HA -0.097 4.243 4.340 -0.001 0.000 0.219 165 R C 1.451 177.792 176.300 0.068 0.000 1.080 165 R CA 0.882 57.006 56.100 0.040 0.000 0.995 165 R CB 0.069 30.388 30.300 0.033 0.000 0.875 165 R HN 0.396 nan 8.270 nan 0.000 0.462 166 Q N -0.659 119.194 119.800 0.088 0.000 2.280 166 Q HA 0.154 4.494 4.340 -0.001 0.000 0.201 166 Q C 0.556 176.665 176.000 0.183 0.000 0.890 166 Q CA 0.379 56.260 55.803 0.131 0.000 0.947 166 Q CB 1.329 30.154 28.738 0.145 0.000 1.081 166 Q HN 0.464 nan 8.270 nan 0.000 0.502 167 G N 0.615 109.507 108.800 0.154 0.000 2.141 167 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.242 167 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.242 167 G C 0.373 175.417 174.900 0.240 0.000 0.982 167 G CA -0.253 44.969 45.100 0.202 0.000 0.662 167 G HN 0.520 nan 8.290 nan 0.000 0.527 168 G N -1.192 107.668 108.800 0.100 0.000 2.563 168 G HA2 0.602 4.562 3.960 -0.001 0.000 0.283 168 G HA3 0.602 4.562 3.960 -0.001 0.000 0.283 168 G C 1.135 175.750 174.900 -0.476 0.000 1.309 168 G CA -0.258 44.749 45.100 -0.156 0.000 1.022 168 G HN 0.459 nan 8.290 nan 0.000 0.501 169 L N 0.083 120.878 121.223 -0.713 0.000 2.357 169 L HA 0.285 4.625 4.340 -0.001 0.000 0.211 169 L C 1.739 178.417 176.870 -0.320 0.000 1.075 169 L CA 0.726 55.192 54.840 -0.623 0.000 0.830 169 L CB -0.825 40.747 42.059 -0.812 0.000 0.996 169 L HN 0.954 nan 8.230 nan 0.000 0.467 170 G N 0.509 109.173 108.800 -0.226 0.000 2.752 170 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.234 170 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.234 170 G C -2.638 172.185 174.900 -0.128 0.000 1.367 170 G CA -0.955 44.067 45.100 -0.129 0.000 0.879 170 G HN 0.054 nan 8.290 nan 0.000 0.563 171 P HA 0.503 nan 4.420 nan 0.000 0.266 171 P C -0.203 177.047 177.300 -0.083 0.000 1.195 171 P CA 0.148 63.207 63.100 -0.068 0.000 0.768 171 P CB 0.874 32.549 31.700 -0.041 0.000 0.838 172 I N 2.157 122.679 120.570 -0.079 0.000 2.656 172 I HA 0.297 4.466 4.170 -0.001 0.000 0.292 172 I C 0.490 176.580 176.117 -0.046 0.000 1.144 172 I CA -0.562 60.688 61.300 -0.083 0.000 1.038 172 I CB 2.025 39.939 38.000 -0.143 0.000 1.244 172 I HN 0.171 nan 8.210 nan 0.000 0.420 173 R N 5.874 126.361 120.500 -0.022 0.000 2.334 173 R HA 0.413 4.753 4.340 -0.001 0.000 0.216 173 R C -0.281 176.026 176.300 0.011 0.000 0.905 173 R CA 0.072 56.174 56.100 0.004 0.000 1.064 173 R CB -0.040 30.274 30.300 0.024 0.000 1.046 173 R HN 0.447 nan 8.270 nan 0.000 0.508 174 I N 2.861 123.422 120.570 -0.015 0.000 2.342 174 I HA 0.205 4.374 4.170 -0.001 0.000 0.291 174 I C -2.158 173.923 176.117 -0.061 0.000 1.010 174 I CA -2.554 58.727 61.300 -0.032 0.000 1.308 174 I CB 1.346 39.313 38.000 -0.055 0.000 1.400 174 I HN -0.303 nan 8.210 nan 0.000 0.488 175 P HA 0.077 nan 4.420 nan 0.000 0.265 175 P C -0.907 176.314 177.300 -0.132 0.000 1.193 175 P CA 0.106 63.186 63.100 -0.033 0.000 0.765 175 P CB 0.352 32.081 31.700 0.048 0.000 0.823 176 L N 3.857 125.000 121.223 -0.134 0.000 2.277 176 L HA 0.318 4.658 4.340 -0.001 0.000 0.284 176 L C 0.165 176.957 176.870 -0.129 0.000 1.028 176 L CA -1.003 53.679 54.840 -0.264 0.000 0.835 176 L CB 0.724 42.510 42.059 -0.454 0.000 1.215 176 L HN 0.269 nan 8.230 nan 0.000 0.425 177 L N 2.832 123.957 121.223 -0.163 0.000 2.349 177 L HA 0.307 4.646 4.340 -0.001 0.000 0.275 177 L C 0.403 177.310 176.870 0.062 0.000 1.115 177 L CA 0.641 55.420 54.840 -0.103 0.000 0.820 177 L CB 1.662 43.522 42.059 -0.331 0.000 1.135 177 L HN 0.514 nan 8.230 nan 0.000 0.445 178 S N 2.646 118.374 115.700 0.047 0.000 2.480 178 S HA 0.354 4.823 4.470 -0.001 0.000 0.286 178 S C -0.365 174.204 174.600 -0.051 0.000 1.180 178 S CA -0.543 57.642 58.200 -0.026 0.000 1.075 178 S CB 0.581 63.677 63.200 -0.173 0.000 0.996 178 S HN 0.724 nan 8.310 nan 0.000 0.487 179 D N 4.619 125.001 120.400 -0.029 0.000 2.886 179 D HA 0.272 4.911 4.640 -0.001 0.000 0.355 179 D C 1.203 177.535 176.300 0.052 0.000 1.274 179 D CA -0.234 53.778 54.000 0.020 0.000 0.836 179 D CB -0.255 40.588 40.800 0.071 0.000 1.109 179 D HN 0.546 nan 8.370 nan 0.000 0.488 180 L N -0.101 121.110 121.223 -0.019 0.000 2.043 180 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 180 L C 2.401 179.160 176.870 -0.186 0.000 1.075 180 L CA 1.907 56.715 54.840 -0.053 0.000 0.752 180 L CB -0.533 41.481 42.059 -0.076 0.000 0.891 180 L HN 0.373 nan 8.230 nan 0.000 0.432 181 T N -4.958 109.503 114.554 -0.155 0.000 3.072 181 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 181 T C 0.797 175.337 174.700 -0.267 0.000 1.127 181 T CA 0.915 62.872 62.100 -0.238 0.000 1.107 181 T CB -0.402 68.399 68.868 -0.111 0.000 0.910 181 T HN 0.620 nan 8.240 nan 0.000 0.513 182 H N -1.245 117.735 119.070 -0.149 0.000 3.641 182 H HA -0.207 4.349 4.556 -0.001 0.000 0.193 182 H C 1.444 176.649 175.328 -0.205 0.000 1.013 182 H CA 0.561 56.443 56.048 -0.277 0.000 1.212 182 H CB -1.517 27.851 29.762 -0.656 0.000 1.089 182 H HN 0.366 nan 8.280 nan 0.000 0.339 183 Q N 1.389 121.195 119.800 0.010 0.000 2.124 183 Q HA -0.022 4.318 4.340 -0.001 0.000 0.202 183 Q C 2.086 178.145 176.000 0.099 0.000 0.977 183 Q CA 2.100 57.921 55.803 0.031 0.000 0.850 183 Q CB -0.068 28.695 28.738 0.041 0.000 0.901 183 Q HN 0.735 nan 8.270 nan 0.000 0.429 184 I N -0.698 119.959 120.570 0.146 0.000 2.202 184 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 184 I C 2.146 178.443 176.117 0.299 0.000 1.091 184 I CA 1.055 62.518 61.300 0.271 0.000 1.368 184 I CB -0.374 37.761 38.000 0.224 0.000 1.058 184 I HN 0.067 nan 8.210 nan 0.000 0.410 185 S N 0.845 116.627 115.700 0.136 0.000 2.359 185 S HA -0.213 4.257 4.470 -0.001 0.000 0.224 185 S C 1.980 176.543 174.600 -0.062 0.000 1.035 185 S CA 1.486 59.595 58.200 -0.151 0.000 1.018 185 S CB -0.240 62.912 63.200 -0.079 0.000 0.876 185 S HN 0.373 nan 8.310 nan 0.000 0.448 186 K N 0.757 121.155 120.400 -0.004 0.000 2.057 186 K HA -0.084 4.236 4.320 -0.001 0.000 0.206 186 K C 1.650 178.275 176.600 0.042 0.000 1.050 186 K CA 1.382 57.681 56.287 0.021 0.000 0.935 186 K CB -0.219 32.267 32.500 -0.023 0.000 0.715 186 K HN 0.197 nan 8.250 nan 0.000 0.439 187 D N -0.139 120.312 120.400 0.085 0.000 2.178 187 D HA -0.145 4.495 4.640 -0.001 0.000 0.201 187 D C 1.176 177.435 176.300 -0.069 0.000 0.980 187 D CA 1.232 55.264 54.000 0.053 0.000 0.842 187 D CB -0.046 40.837 40.800 0.139 0.000 0.948 187 D HN 0.237 nan 8.370 nan 0.000 0.472 188 Y N -0.289 119.975 120.300 -0.061 0.000 2.466 188 Y HA 0.266 4.816 4.550 -0.000 0.000 0.272 188 Y C 1.707 177.573 175.900 -0.057 0.000 1.169 188 Y CA 0.253 58.262 58.100 -0.151 0.000 1.285 188 Y CB 0.356 38.630 38.460 -0.308 0.000 1.078 188 Y HN -0.016 nan 8.280 nan 0.000 0.523 189 G N 0.644 109.471 108.800 0.045 0.000 2.225 189 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.267 189 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.267 189 G C 0.734 175.669 174.900 0.059 0.000 1.024 189 G CA 0.765 45.904 45.100 0.065 0.000 0.784 189 G HN 0.599 nan 8.290 nan 0.000 0.507 190 V N -3.850 116.045 119.914 -0.032 0.000 3.528 190 V HA 0.542 4.661 4.120 -0.001 0.000 0.294 190 V C 0.830 176.861 176.094 -0.105 0.000 1.404 190 V CA -0.093 62.148 62.300 -0.097 0.000 1.065 190 V CB -0.282 31.380 31.823 -0.270 0.000 0.904 190 V HN 0.544 nan 8.190 nan 0.000 0.435 191 Y N 2.131 122.319 120.300 -0.187 0.000 2.335 191 Y HA 0.626 5.176 4.550 -0.001 0.000 0.331 191 Y C -0.088 175.719 175.900 -0.156 0.000 1.094 191 Y CA -1.216 56.769 58.100 -0.192 0.000 1.253 191 Y CB 0.899 39.254 38.460 -0.175 0.000 1.203 191 Y HN 0.212 nan 8.280 nan 0.000 0.508 192 L N 7.172 127.880 121.223 -0.857 0.000 2.259 192 L HA 0.249 4.588 4.340 -0.001 0.000 0.288 192 L C 1.116 177.407 176.870 -0.966 0.000 1.051 192 L CA -0.452 53.965 54.840 -0.705 0.000 0.824 192 L CB 1.104 42.833 42.059 -0.550 0.000 1.206 192 L HN 0.688 nan 8.230 nan 0.000 0.429 193 E N 1.898 121.770 120.200 -0.547 0.000 2.153 193 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 193 E C 1.244 177.708 176.600 -0.226 0.000 0.988 193 E CA 1.429 57.656 56.400 -0.288 0.000 0.811 193 E CB 0.175 29.845 29.700 -0.050 0.000 0.746 193 E HN 0.780 nan 8.360 nan 0.000 0.466 194 D N -0.511 119.747 120.400 -0.237 0.000 2.234 194 D HA -0.022 4.617 4.640 -0.001 0.000 0.205 194 D C 1.545 177.730 176.300 -0.192 0.000 0.962 194 D CA 0.654 54.558 54.000 -0.160 0.000 0.855 194 D CB -0.277 40.451 40.800 -0.121 0.000 0.951 194 D HN -0.074 nan 8.370 nan 0.000 0.500 195 S N -0.947 114.548 115.700 -0.341 0.000 2.497 195 S HA 0.370 4.840 4.470 -0.001 0.000 0.218 195 S C 1.687 176.069 174.600 -0.363 0.000 1.023 195 S CA 0.259 58.225 58.200 -0.390 0.000 0.913 195 S CB 0.672 63.453 63.200 -0.699 0.000 0.800 195 S HN 0.605 nan 8.310 nan 0.000 0.505 196 G N 2.374 110.916 108.800 -0.431 0.000 2.160 196 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.251 196 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.251 196 G C -0.123 174.701 174.900 -0.127 0.000 1.008 196 G CA 0.744 45.740 45.100 -0.173 0.000 0.724 196 G HN 0.857 nan 8.290 nan 0.000 0.514 197 H N -2.752 116.146 119.070 -0.287 0.000 2.933 197 H HA 0.811 5.366 4.556 -0.001 0.000 0.310 197 H C 0.163 175.360 175.328 -0.219 0.000 1.351 197 H CA -0.213 55.736 56.048 -0.165 0.000 1.137 197 H CB 0.333 30.038 29.762 -0.095 0.000 1.853 197 H HN 0.555 nan 8.280 nan 0.000 0.539 198 T N -0.224 114.409 114.554 0.132 0.000 2.874 198 T HA 0.495 4.844 4.350 -0.001 0.000 0.281 198 T C 0.395 175.176 174.700 0.134 0.000 0.994 198 T CA -0.589 61.529 62.100 0.031 0.000 1.015 198 T CB 0.619 69.476 68.868 -0.017 0.000 1.028 198 T HN 0.670 nan 8.240 nan 0.000 0.523 199 L N -0.490 120.756 121.223 0.039 0.000 2.600 199 L HA 0.548 4.888 4.340 -0.001 0.000 0.221 199 L C 0.703 177.646 176.870 0.121 0.000 1.197 199 L CA -0.971 53.919 54.840 0.083 0.000 0.838 199 L CB -0.421 41.660 42.059 0.036 0.000 1.474 199 L HN 0.607 nan 8.230 nan 0.000 0.514 200 R N 0.199 120.773 120.500 0.124 0.000 2.870 200 R HA 0.438 4.778 4.340 -0.001 0.000 0.254 200 R C -0.228 176.148 176.300 0.126 0.000 1.392 200 R CA 0.040 56.235 56.100 0.158 0.000 1.322 200 R CB -0.259 30.120 30.300 0.132 0.000 1.205 200 R HN 0.871 nan 8.270 nan 0.000 0.597 201 G N 2.566 111.473 108.800 0.178 0.000 2.319 201 G HA2 0.405 4.365 3.960 -0.001 0.000 0.308 201 G HA3 0.405 4.365 3.960 -0.001 0.000 0.308 201 G C -0.874 174.115 174.900 0.148 0.000 1.117 201 G CA -0.489 44.682 45.100 0.118 0.000 0.903 201 G HN 0.387 nan 8.290 nan 0.000 0.436 202 L N 2.268 123.396 121.223 -0.157 0.000 2.346 202 L HA 0.869 5.209 4.340 -0.001 0.000 0.274 202 L C -1.408 175.216 176.870 -0.411 0.000 1.007 202 L CA -1.048 53.743 54.840 -0.082 0.000 0.818 202 L CB 1.558 43.603 42.059 -0.023 0.000 1.284 202 L HN 0.407 nan 8.230 nan 0.000 0.424 203 F N 4.888 124.947 119.950 0.182 0.000 2.547 203 F HA 0.516 5.042 4.527 -0.001 0.000 0.316 203 F C -0.270 175.644 175.800 0.191 0.000 1.121 203 F CA -0.500 57.642 58.000 0.236 0.000 0.911 203 F CB 1.826 41.065 39.000 0.398 0.000 1.179 203 F HN 0.178 nan 8.300 nan 0.000 0.443 204 I N 4.958 125.697 120.570 0.281 0.000 2.339 204 I HA 0.441 4.611 4.170 -0.001 0.000 0.290 204 I C -0.633 175.556 176.117 0.120 0.000 0.994 204 I CA -0.411 61.017 61.300 0.215 0.000 1.191 204 I CB 1.232 39.358 38.000 0.211 0.000 1.343 204 I HN 0.459 nan 8.210 nan 0.000 0.458 205 I N 5.578 126.188 120.570 0.068 0.000 2.465 205 I HA 0.241 4.411 4.170 -0.001 0.000 0.291 205 I C -0.294 175.586 176.117 -0.394 0.000 1.014 205 I CA -0.783 60.471 61.300 -0.076 0.000 1.093 205 I CB 1.842 39.852 38.000 0.017 0.000 1.267 205 I HN 0.569 nan 8.210 nan 0.000 0.431 206 D N 4.098 124.138 120.400 -0.599 0.000 2.447 206 D HA 0.007 4.647 4.640 -0.001 0.000 0.265 206 D C 0.704 176.653 176.300 -0.586 0.000 1.250 206 D CA -0.379 52.917 54.000 -1.173 0.000 1.046 206 D CB 0.461 40.768 40.800 -0.822 0.000 1.095 206 D HN 0.607 nan 8.370 nan 0.000 0.555 207 D N -0.958 119.191 120.400 -0.418 0.000 2.350 207 D HA -0.157 4.482 4.640 -0.001 0.000 0.216 207 D C 0.654 176.907 176.300 -0.079 0.000 0.968 207 D CA 0.687 54.620 54.000 -0.113 0.000 0.894 207 D CB -0.190 40.632 40.800 0.037 0.000 0.909 207 D HN 0.437 nan 8.370 nan 0.000 0.520 208 K N -0.268 120.068 120.400 -0.106 0.000 2.397 208 K HA 0.303 4.623 4.320 -0.001 0.000 0.202 208 K C 0.972 177.527 176.600 -0.074 0.000 1.022 208 K CA 0.293 56.539 56.287 -0.067 0.000 1.141 208 K CB 0.804 33.276 32.500 -0.047 0.000 0.857 208 K HN 0.162 nan 8.250 nan 0.000 0.514 209 G N 1.794 110.532 108.800 -0.103 0.000 2.160 209 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.251 209 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.251 209 G C 0.010 174.861 174.900 -0.082 0.000 1.008 209 G CA -0.215 44.832 45.100 -0.089 0.000 0.724 209 G HN 0.169 nan 8.290 nan 0.000 0.514 210 I N 0.476 120.979 120.570 -0.110 0.000 2.365 210 I HA 0.382 4.552 4.170 -0.001 0.000 0.291 210 I C 0.623 176.670 176.117 -0.116 0.000 1.004 210 I CA -1.722 59.518 61.300 -0.099 0.000 1.311 210 I CB 1.243 39.191 38.000 -0.088 0.000 1.401 210 I HN 0.030 nan 8.210 nan 0.000 0.491 211 L N 8.374 129.550 121.223 -0.078 0.000 2.418 211 L HA 0.179 4.519 4.340 -0.001 0.000 0.274 211 L C 1.208 178.021 176.870 -0.095 0.000 1.135 211 L CA 0.614 55.438 54.840 -0.026 0.000 0.870 211 L CB 0.066 42.141 42.059 0.027 0.000 1.154 211 L HN 0.459 nan 8.230 nan 0.000 0.462 212 R N 2.179 122.573 120.500 -0.177 0.000 2.250 212 R HA 0.296 4.636 4.340 -0.001 0.000 0.194 212 R C -0.049 176.062 176.300 -0.316 0.000 0.927 212 R CA 0.241 56.072 56.100 -0.448 0.000 1.052 212 R CB 0.131 29.810 30.300 -1.035 0.000 1.055 212 R HN 0.602 nan 8.270 nan 0.000 0.537 213 Q N 0.336 120.087 119.800 -0.082 0.000 2.353 213 Q HA 0.454 4.794 4.340 -0.001 0.000 0.275 213 Q C -1.580 174.471 176.000 0.084 0.000 1.029 213 Q CA -0.408 55.439 55.803 0.074 0.000 0.848 213 Q CB 2.525 31.373 28.738 0.184 0.000 1.390 213 Q HN 0.063 nan 8.270 nan 0.000 0.401 214 I N 1.933 122.526 120.570 0.039 0.000 2.499 214 I HA 0.404 4.573 4.170 -0.001 0.000 0.288 214 I C -0.604 175.441 176.117 -0.121 0.000 1.048 214 I CA -0.532 60.688 61.300 -0.132 0.000 1.062 214 I CB 2.490 40.477 38.000 -0.022 0.000 1.238 214 I HN 0.380 nan 8.210 nan 0.000 0.426 215 T N 7.254 121.678 114.554 -0.216 0.000 2.847 215 T HA 0.576 4.926 4.350 -0.001 0.000 0.291 215 T C -0.459 174.164 174.700 -0.129 0.000 0.998 215 T CA -0.434 61.604 62.100 -0.104 0.000 0.967 215 T CB 0.935 69.782 68.868 -0.036 0.000 0.954 215 T HN 0.270 nan 8.240 nan 0.000 0.441 216 L N 3.921 125.104 121.223 -0.066 0.000 2.343 216 L HA 0.564 4.904 4.340 -0.001 0.000 0.278 216 L C -0.423 176.448 176.870 0.002 0.000 0.996 216 L CA -1.031 53.791 54.840 -0.031 0.000 0.831 216 L CB 1.272 43.323 42.059 -0.014 0.000 1.232 216 L HN 0.426 nan 8.230 nan 0.000 0.413 217 N N 1.360 120.072 118.700 0.021 0.000 2.399 217 N HA 0.237 4.976 4.740 -0.001 0.000 0.295 217 N C -0.566 174.970 175.510 0.043 0.000 1.048 217 N CA -0.581 52.489 53.050 0.032 0.000 0.886 217 N CB 1.538 40.049 38.487 0.040 0.000 1.185 217 N HN 0.479 nan 8.380 nan 0.000 0.487 218 D N 0.643 121.065 120.400 0.037 0.000 2.364 218 D HA 0.010 4.650 4.640 -0.001 0.000 0.236 218 D C 1.363 177.700 176.300 0.061 0.000 1.221 218 D CA 0.061 54.087 54.000 0.043 0.000 0.891 218 D CB 0.788 41.607 40.800 0.032 0.000 1.190 218 D HN 0.380 nan 8.370 nan 0.000 0.449 219 L N 1.934 123.202 121.223 0.075 0.000 2.079 219 L HA -0.081 4.258 4.340 -0.001 0.000 0.210 219 L C -0.559 176.369 176.870 0.096 0.000 1.081 219 L CA 0.766 55.666 54.840 0.100 0.000 0.752 219 L CB -1.443 40.688 42.059 0.121 0.000 0.896 219 L HN 0.512 nan 8.230 nan 0.000 0.433 220 P HA 0.042 nan 4.420 nan 0.000 0.249 220 P C -0.049 177.288 177.300 0.061 0.000 1.229 220 P CA 0.745 63.887 63.100 0.070 0.000 0.788 220 P CB 0.352 32.080 31.700 0.047 0.000 1.072 221 V N 0.167 120.116 119.914 0.058 0.000 2.482 221 V HA 0.540 4.660 4.120 -0.001 0.000 0.295 221 V C 0.793 176.916 176.094 0.048 0.000 1.026 221 V CA -0.883 61.443 62.300 0.044 0.000 0.856 221 V CB 1.536 33.377 31.823 0.031 0.000 1.001 221 V HN 0.048 nan 8.190 nan 0.000 0.424 222 G N 4.005 112.830 108.800 0.042 0.000 2.569 222 G HA2 0.411 4.371 3.960 -0.001 0.000 0.249 222 G HA3 0.411 4.371 3.960 -0.001 0.000 0.249 222 G C 0.028 174.936 174.900 0.015 0.000 1.216 222 G CA -0.353 44.767 45.100 0.034 0.000 0.845 222 G HN 0.672 nan 8.290 nan 0.000 0.568 223 R N -0.683 119.821 120.500 0.007 0.000 2.574 223 R HA 0.498 4.838 4.340 -0.001 0.000 0.266 223 R C 0.160 176.433 176.300 -0.044 0.000 1.157 223 R CA -0.290 55.809 56.100 -0.001 0.000 1.187 223 R CB 0.717 31.026 30.300 0.015 0.000 1.179 223 R HN 0.469 nan 8.270 nan 0.000 0.600 224 S N -0.479 115.196 115.700 -0.042 0.000 2.552 224 S HA 0.183 4.652 4.470 -0.001 0.000 0.314 224 S C 0.860 175.377 174.600 -0.138 0.000 1.099 224 S CA -0.837 57.310 58.200 -0.089 0.000 1.070 224 S CB 1.506 64.684 63.200 -0.037 0.000 0.998 224 S HN 0.375 nan 8.310 nan 0.000 0.474 225 V N 4.489 124.201 119.914 -0.336 0.000 2.343 225 V HA -0.097 4.023 4.120 -0.001 0.000 0.247 225 V C 2.035 178.088 176.094 -0.069 0.000 1.051 225 V CA 1.960 64.024 62.300 -0.393 0.000 1.036 225 V CB -0.640 30.849 31.823 -0.556 0.000 0.654 225 V HN 0.771 nan 8.190 nan 0.000 0.451 226 D N -0.094 120.257 120.400 -0.083 0.000 2.106 226 D HA -0.207 4.433 4.640 -0.001 0.000 0.191 226 D C 2.220 178.526 176.300 0.010 0.000 0.997 226 D CA 1.747 55.719 54.000 -0.046 0.000 0.834 226 D CB -0.178 40.590 40.800 -0.054 0.000 0.956 226 D HN 0.505 nan 8.370 nan 0.000 0.448 227 E N 0.023 120.241 120.200 0.029 0.000 2.106 227 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 227 E C 1.871 178.556 176.600 0.141 0.000 0.984 227 E CA 1.452 57.894 56.400 0.069 0.000 0.806 227 E CB -0.379 29.356 29.700 0.058 0.000 0.750 227 E HN 0.143 nan 8.360 nan 0.000 0.458 228 T N 1.023 115.694 114.554 0.195 0.000 2.708 228 T HA -0.122 4.228 4.350 -0.001 0.000 0.266 228 T C 1.879 176.808 174.700 0.383 0.000 1.037 228 T CA 1.370 63.671 62.100 0.334 0.000 1.146 228 T CB -0.326 68.840 68.868 0.496 0.000 0.865 228 T HN 0.118 nan 8.240 nan 0.000 0.435 229 L N 0.464 121.862 121.223 0.292 0.000 2.012 229 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 229 L C 2.943 179.877 176.870 0.107 0.000 1.073 229 L CA 1.460 56.350 54.840 0.084 0.000 0.748 229 L CB -0.463 41.485 42.059 -0.185 0.000 0.891 229 L HN 0.172 nan 8.230 nan 0.000 0.431 230 R N 0.330 120.894 120.500 0.107 0.000 2.091 230 R HA -0.195 4.145 4.340 -0.001 0.000 0.238 230 R C 2.321 178.747 176.300 0.209 0.000 1.136 230 R CA 1.533 57.719 56.100 0.143 0.000 0.959 230 R CB -0.250 30.111 30.300 0.101 0.000 0.856 230 R HN 0.316 nan 8.270 nan 0.000 0.437 231 L N -0.019 121.328 121.223 0.206 0.000 2.027 231 L HA -0.165 4.175 4.340 -0.001 0.000 0.206 231 L C 2.486 179.550 176.870 0.322 0.000 1.074 231 L CA 0.966 55.949 54.840 0.238 0.000 0.745 231 L CB -0.378 41.873 42.059 0.320 0.000 0.898 231 L HN 0.063 nan 8.230 nan 0.000 0.433 232 V N -0.383 119.721 119.914 0.316 0.000 2.287 232 V HA -0.348 3.772 4.120 -0.001 0.000 0.248 232 V C 2.467 178.604 176.094 0.073 0.000 1.053 232 V CA 1.866 64.296 62.300 0.217 0.000 1.027 232 V CB -0.668 31.305 31.823 0.249 0.000 0.646 232 V HN 0.498 nan 8.190 nan 0.000 0.447 233 Q N -0.206 119.674 119.800 0.133 0.000 2.096 233 Q HA -0.210 4.130 4.340 -0.001 0.000 0.204 233 Q C 2.405 178.481 176.000 0.127 0.000 0.982 233 Q CA 1.954 57.867 55.803 0.183 0.000 0.850 233 Q CB -0.454 28.464 28.738 0.300 0.000 0.901 233 Q HN 0.696 nan 8.270 nan 0.000 0.422 234 A N 0.155 122.974 122.820 -0.001 0.000 1.873 234 A HA -0.150 4.170 4.320 -0.001 0.000 0.215 234 A C 1.753 179.094 177.584 -0.405 0.000 1.186 234 A CA 1.109 52.821 52.037 -0.542 0.000 0.616 234 A CB -0.678 18.019 19.000 -0.505 0.000 0.823 234 A HN 0.300 nan 8.150 nan 0.000 0.442 235 F N 0.251 120.152 119.950 -0.081 0.000 2.186 235 F HA -0.151 4.376 4.527 -0.001 0.000 0.299 235 F C 2.727 178.498 175.800 -0.049 0.000 1.090 235 F CA 1.719 59.711 58.000 -0.012 0.000 1.307 235 F CB -0.523 38.560 39.000 0.140 0.000 1.019 235 F HN 0.292 nan 8.300 nan 0.000 0.489 236 Q N -1.484 118.304 119.800 -0.020 0.000 2.119 236 Q HA -0.242 4.098 4.340 -0.001 0.000 0.201 236 Q C 2.048 178.057 176.000 0.016 0.000 0.972 236 Q CA 1.658 57.424 55.803 -0.061 0.000 0.847 236 Q CB -0.474 28.177 28.738 -0.145 0.000 0.903 236 Q HN 0.509 nan 8.270 nan 0.000 0.433 237 Y N 1.319 121.573 120.300 -0.077 0.000 2.163 237 Y HA -0.250 4.300 4.550 -0.001 0.000 0.288 237 Y C 2.688 178.573 175.900 -0.025 0.000 1.136 237 Y CA 2.006 60.094 58.100 -0.019 0.000 1.147 237 Y CB -0.292 38.052 38.460 -0.193 0.000 0.987 237 Y HN 0.209 nan 8.280 nan 0.000 0.509 238 T N -2.869 111.700 114.554 0.025 0.000 2.867 238 T HA -0.137 4.213 4.350 -0.001 0.000 0.268 238 T C 1.525 176.223 174.700 -0.003 0.000 1.057 238 T CA 1.390 63.489 62.100 -0.001 0.000 1.136 238 T CB -0.457 68.382 68.868 -0.047 0.000 0.874 238 T HN 0.224 nan 8.240 nan 0.000 0.466 239 D N 1.540 121.960 120.400 0.034 0.000 2.123 239 D HA -0.053 4.586 4.640 -0.001 0.000 0.196 239 D C 2.046 178.302 176.300 -0.074 0.000 0.992 239 D CA 1.225 55.248 54.000 0.039 0.000 0.833 239 D CB -0.229 40.641 40.800 0.116 0.000 0.954 239 D HN 0.529 nan 8.370 nan 0.000 0.455 240 K N -0.720 119.558 120.400 -0.203 0.000 2.116 240 K HA -0.079 4.241 4.320 -0.001 0.000 0.203 240 K C 1.597 177.874 176.600 -0.539 0.000 1.052 240 K CA 0.972 57.009 56.287 -0.416 0.000 0.952 240 K CB 0.232 32.352 32.500 -0.634 0.000 0.729 240 K HN 0.219 nan 8.250 nan 0.000 0.446 241 H N -1.893 117.019 119.070 -0.264 0.000 2.729 241 H HA 0.184 4.739 4.556 -0.001 0.000 0.263 241 H C 1.122 176.377 175.328 -0.122 0.000 0.961 241 H CA 0.849 56.748 56.048 -0.248 0.000 1.217 241 H CB 1.286 30.762 29.762 -0.476 0.000 1.447 241 H HN 0.465 nan 8.280 nan 0.000 0.496 242 G N 1.677 110.479 108.800 0.002 0.000 2.155 242 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.257 242 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.257 242 G C 0.161 175.079 174.900 0.029 0.000 0.983 242 G CA 0.546 45.655 45.100 0.015 0.000 0.676 242 G HN 0.433 nan 8.290 nan 0.000 0.528 243 E N -0.618 119.612 120.200 0.049 0.000 2.280 243 E HA 0.592 4.941 4.350 -0.001 0.000 0.261 243 E C 0.575 177.171 176.600 -0.006 0.000 1.088 243 E CA -0.220 56.202 56.400 0.036 0.000 0.915 243 E CB 2.003 31.752 29.700 0.080 0.000 1.141 243 E HN 0.688 nan 8.360 nan 0.000 0.433 244 V N -2.274 117.597 119.914 -0.072 0.000 2.919 244 V HA 0.473 4.593 4.120 -0.001 0.000 0.316 244 V C -0.509 175.435 176.094 -0.251 0.000 1.077 244 V CA -0.992 61.223 62.300 -0.143 0.000 0.977 244 V CB 1.568 33.326 31.823 -0.108 0.000 1.039 244 V HN 0.711 nan 8.190 nan 0.000 0.441 245 C N 4.180 123.277 119.300 -0.339 0.000 2.239 245 C HA 0.645 5.105 4.460 -0.001 0.000 0.325 245 C C -1.755 173.099 174.990 -0.227 0.000 1.231 245 C CA -0.593 58.150 59.018 -0.458 0.000 1.652 245 C CB -0.017 27.251 27.740 -0.787 0.000 2.284 245 C HN 0.869 nan 8.230 nan 0.000 0.499 246 P HA 0.197 nan 4.420 nan 0.000 0.271 246 P C -0.202 177.111 177.300 0.022 0.000 1.238 246 P CA -0.040 63.011 63.100 -0.082 0.000 0.794 246 P CB 0.450 32.098 31.700 -0.086 0.000 0.959 247 A N 1.194 124.032 122.820 0.031 0.000 2.591 247 A HA 0.337 4.657 4.320 -0.001 0.000 0.244 247 A C 1.533 179.160 177.584 0.072 0.000 1.031 247 A CA 0.785 52.852 52.037 0.050 0.000 0.767 247 A CB -1.626 17.405 19.000 0.052 0.000 0.942 247 A HN 0.953 nan 8.150 nan 0.000 0.514 248 G N 1.193 110.036 108.800 0.072 0.000 2.168 248 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.263 248 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.263 248 G C 0.257 175.200 174.900 0.071 0.000 0.977 248 G CA 0.482 45.617 45.100 0.059 0.000 0.659 248 G HN 1.764 nan 8.290 nan 0.000 0.533 249 W N 1.695 122.943 121.300 -0.087 0.000 2.409 249 W HA 0.445 5.105 4.660 -0.000 0.000 0.338 249 W C 0.569 177.017 176.519 -0.117 0.000 1.273 249 W CA 0.758 58.032 57.345 -0.120 0.000 1.299 249 W CB 0.406 29.767 29.460 -0.166 0.000 1.192 249 W HN 0.217 nan 8.180 nan 0.000 0.565 250 K N 6.284 126.109 120.400 -0.958 0.000 2.444 250 K HA 0.404 4.724 4.320 -0.001 0.000 0.252 250 K C -2.462 172.979 176.600 -1.931 0.000 0.993 250 K CA -2.132 53.486 56.287 -1.115 0.000 0.847 250 K CB 1.614 33.797 32.500 -0.528 0.000 1.340 250 K HN 0.087 nan 8.250 nan 0.000 0.446 251 P HA -0.084 nan 4.420 nan 0.000 0.261 251 P C 0.414 177.357 177.300 -0.596 0.000 1.173 251 P CA 1.300 63.894 63.100 -0.844 0.000 0.760 251 P CB 0.316 31.824 31.700 -0.321 0.000 0.783 252 G N 1.584 110.117 108.800 -0.444 0.000 2.213 252 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.236 252 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.236 252 G C 0.463 175.186 174.900 -0.296 0.000 0.991 252 G CA -0.091 44.838 45.100 -0.284 0.000 0.629 252 G HN 0.572 nan 8.290 nan 0.000 0.517 253 S N 1.179 116.573 115.700 -0.509 0.000 2.617 253 S HA 0.516 4.986 4.470 -0.001 0.000 0.269 253 S C 0.300 174.859 174.600 -0.067 0.000 1.292 253 S CA -0.624 57.368 58.200 -0.346 0.000 1.010 253 S CB 1.212 64.082 63.200 -0.551 0.000 0.944 253 S HN 0.354 nan 8.310 nan 0.000 0.536 254 E N 2.172 122.400 120.200 0.047 0.000 2.392 254 E HA 0.193 4.542 4.350 -0.001 0.000 0.264 254 E C 0.435 177.141 176.600 0.177 0.000 1.024 254 E CA 0.114 56.602 56.400 0.146 0.000 0.903 254 E CB 0.707 30.545 29.700 0.230 0.000 0.963 254 E HN 0.741 nan 8.360 nan 0.000 0.432 255 T N -1.020 113.589 114.554 0.092 0.000 2.927 255 T HA 0.762 5.111 4.350 -0.001 0.000 0.286 255 T C 0.357 174.958 174.700 -0.164 0.000 1.040 255 T CA -0.834 61.231 62.100 -0.059 0.000 1.010 255 T CB 0.883 69.746 68.868 -0.007 0.000 1.177 255 T HN 0.297 nan 8.240 nan 0.000 0.546 256 I N 0.689 121.102 120.570 -0.262 0.000 2.509 256 I HA 0.424 4.593 4.170 -0.001 0.000 0.293 256 I C -0.409 175.651 176.117 -0.095 0.000 1.020 256 I CA -1.317 59.820 61.300 -0.271 0.000 1.088 256 I CB 2.010 39.741 38.000 -0.449 0.000 1.267 256 I HN 0.557 nan 8.210 nan 0.000 0.430 257 I N 7.290 127.844 120.570 -0.027 0.000 2.379 257 I HA 0.177 4.346 4.170 -0.001 0.000 0.290 257 I C -1.807 174.328 176.117 0.030 0.000 1.063 257 I CA -1.459 59.850 61.300 0.015 0.000 1.351 257 I CB 0.649 38.672 38.000 0.039 0.000 1.410 257 I HN 0.311 nan 8.210 nan 0.000 0.505 258 P HA 0.077 nan 4.420 nan 0.000 0.220 258 P C -0.864 176.465 177.300 0.049 0.000 1.806 258 P CA 0.214 63.337 63.100 0.038 0.000 0.976 258 P CB 0.019 31.733 31.700 0.023 0.000 1.952 259 D N 1.215 121.653 120.400 0.063 0.000 2.857 259 D HA 0.218 4.858 4.640 -0.001 0.000 0.227 259 D C -2.160 174.186 176.300 0.077 0.000 1.192 259 D CA -2.242 51.794 54.000 0.060 0.000 0.857 259 D CB 2.914 43.745 40.800 0.051 0.000 1.645 259 D HN -0.237 nan 8.370 nan 0.000 0.482 260 P HA -0.098 nan 4.420 nan 0.000 0.217 260 P C 0.799 178.143 177.300 0.073 0.000 1.148 260 P CA 1.523 64.661 63.100 0.063 0.000 0.828 260 P CB 0.320 32.044 31.700 0.041 0.000 0.783 261 A N -0.620 122.239 122.820 0.066 0.000 1.887 261 A HA 0.168 4.487 4.320 -0.001 0.000 0.212 261 A C 2.450 180.084 177.584 0.085 0.000 1.198 261 A CA 1.366 53.443 52.037 0.067 0.000 0.628 261 A CB -1.607 17.423 19.000 0.050 0.000 0.847 261 A HN 0.238 nan 8.150 nan 0.000 0.449 262 G N 0.943 109.791 108.800 0.079 0.000 2.448 262 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.219 262 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.219 262 G C 1.557 176.524 174.900 0.111 0.000 1.127 262 G CA 1.232 46.380 45.100 0.081 0.000 0.766 262 G HN 0.743 nan 8.290 nan 0.000 0.552 263 K N 0.373 120.867 120.400 0.157 0.000 2.209 263 K HA 0.048 4.368 4.320 -0.001 0.000 0.204 263 K C 2.138 178.947 176.600 0.348 0.000 1.048 263 K CA 0.928 57.369 56.287 0.257 0.000 0.940 263 K CB -0.444 32.301 32.500 0.410 0.000 0.729 263 K HN 0.341 nan 8.250 nan 0.000 0.451 264 L N 1.427 122.818 121.223 0.279 0.000 2.265 264 L HA -0.076 4.264 4.340 -0.001 0.000 0.215 264 L C 2.810 179.779 176.870 0.165 0.000 1.117 264 L CA 1.104 56.098 54.840 0.257 0.000 0.782 264 L CB -0.525 41.628 42.059 0.156 0.000 0.914 264 L HN 0.312 nan 8.230 nan 0.000 0.441 265 K N 0.211 120.683 120.400 0.121 0.000 2.063 265 K HA -0.272 4.048 4.320 -0.001 0.000 0.208 265 K C 2.256 178.888 176.600 0.052 0.000 1.048 265 K CA 1.916 58.247 56.287 0.074 0.000 0.928 265 K CB -0.216 32.324 32.500 0.067 0.000 0.713 265 K HN 0.272 nan 8.250 nan 0.000 0.442 266 Y N -0.037 120.203 120.300 -0.099 0.000 2.176 266 Y HA -0.123 4.427 4.550 -0.001 0.000 0.291 266 Y C 1.728 177.492 175.900 -0.227 0.000 1.122 266 Y CA 1.504 59.465 58.100 -0.232 0.000 1.128 266 Y CB -0.301 37.905 38.460 -0.423 0.000 1.005 266 Y HN -0.041 nan 8.280 nan 0.000 0.509 267 F N 0.608 120.588 119.950 0.050 0.000 2.234 267 F HA -0.084 4.442 4.527 -0.001 0.000 0.299 267 F C 2.061 177.801 175.800 -0.099 0.000 1.087 267 F CA 1.722 59.695 58.000 -0.044 0.000 1.340 267 F CB -0.776 38.281 39.000 0.095 0.000 1.031 267 F HN 0.130 nan 8.300 nan 0.000 0.500 268 D N -0.275 120.182 120.400 0.095 0.000 2.350 268 D HA -0.050 4.589 4.640 -0.001 0.000 0.216 268 D C 0.256 176.532 176.300 -0.040 0.000 0.968 268 D CA 0.638 54.659 54.000 0.035 0.000 0.894 268 D CB 0.115 40.939 40.800 0.040 0.000 0.909 268 D HN 0.090 nan 8.370 nan 0.000 0.520 269 K N 0.000 120.323 120.400 -0.129 0.000 2.780 269 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 269 K CA 0.000 56.182 56.287 -0.175 0.000 0.838 269 K CB 0.000 32.417 32.500 -0.138 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543