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 3iiq_1_A DATA FIRST_RESID 79 DATA SEQUENCE FIYEPFQIPS GSMMPTLLIG DFILVEKFXX XXXXXXXXXX XXXXXHPKRG DATA SEQUENCE DIVVFKYPED PKLDYIKRAV GLPGDKVTYD PVSKELTIQP GcSXXXAcEN DATA SEQUENCE ALPVTYSNVE PSDFVQTFSX XXXXXXXSGF FEVPKNETKE NGIRLSERKE DATA SEQUENCE TLGDVTHRIL TVPIAQDQVG MYYQQPGQQL ATWIVPPGQY FMMGDNRDNS DATA SEQUENCE ADSRYWGFVP EANLVGRATA IWMSFDKQEG EWPTGLRLSR IGGIH 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 F HA 0.000 nan 4.527 nan 0.000 0.279 79 F C 0.000 175.755 175.800 -0.075 0.000 0.967 79 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 79 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 80 I N -0.940 119.452 120.570 -0.296 0.000 2.761 80 I HA 0.215 4.276 4.170 -0.181 0.000 0.261 80 I C -0.607 174.998 176.117 -0.852 0.000 1.198 80 I CA 0.680 61.672 61.300 -0.513 0.000 1.482 80 I CB -0.426 37.319 38.000 -0.424 0.000 1.100 80 I HN 0.376 nan 8.210 nan 0.000 0.445 81 Y N 1.278 121.138 120.300 -0.732 0.000 2.420 81 Y HA 0.673 5.113 4.550 -0.183 0.000 0.334 81 Y C -0.027 175.467 175.900 -0.677 0.000 1.094 81 Y CA -0.854 56.940 58.100 -0.510 0.000 1.126 81 Y CB 1.172 39.520 38.460 -0.186 0.000 1.217 81 Y HN 0.044 nan 8.280 nan 0.000 0.462 82 E N 3.877 123.994 120.200 -0.138 0.000 2.291 82 E HA 0.340 4.581 4.350 -0.181 0.000 0.276 82 E C -3.044 173.560 176.600 0.006 0.000 0.896 82 E CA -2.472 53.837 56.400 -0.151 0.000 0.774 82 E CB 2.239 31.847 29.700 -0.154 0.000 1.227 82 E HN 0.242 nan 8.360 nan 0.000 0.413 83 P HA 0.315 nan 4.420 nan 0.000 0.278 83 P C -1.079 176.232 177.300 0.019 0.000 1.238 83 P CA -0.132 63.091 63.100 0.205 0.000 0.794 83 P CB 0.593 32.429 31.700 0.227 0.000 0.955 84 F N -0.181 119.943 119.950 0.289 0.000 2.629 84 F HA 0.408 4.827 4.527 -0.179 0.000 0.316 84 F C 0.556 176.367 175.800 0.017 0.000 1.081 84 F CA -0.537 57.537 58.000 0.123 0.000 0.954 84 F CB 2.007 41.020 39.000 0.020 0.000 1.337 84 F HN 0.293 nan 8.300 nan 0.000 0.474 85 Q N 1.320 121.134 119.800 0.023 0.000 2.297 85 Q HA 0.682 4.913 4.340 -0.181 0.000 0.268 85 Q C -1.540 174.312 176.000 -0.248 0.000 1.045 85 Q CA -0.955 54.596 55.803 -0.420 0.000 0.861 85 Q CB 2.586 30.869 28.738 -0.758 0.000 1.344 85 Q HN 0.408 nan 8.270 nan 0.000 0.452 86 I N 3.183 123.552 120.570 -0.334 0.000 2.347 86 I HA 0.195 4.256 4.170 -0.181 0.000 0.283 86 I C -1.789 174.189 176.117 -0.232 0.000 1.058 86 I CA -2.608 58.550 61.300 -0.236 0.000 1.202 86 I CB 0.796 38.669 38.000 -0.212 0.000 1.386 86 I HN 0.697 nan 8.210 nan 0.000 0.475 87 P HA 0.015 nan 4.420 nan 0.000 0.239 87 P C 0.436 177.621 177.300 -0.192 0.000 1.188 87 P CA 0.536 63.519 63.100 -0.194 0.000 0.794 87 P CB 0.874 32.476 31.700 -0.164 0.000 0.937 88 S N -1.474 114.105 115.700 -0.201 0.000 2.715 88 S HA 0.636 4.997 4.470 -0.181 0.000 0.307 88 S C 1.040 175.510 174.600 -0.216 0.000 1.119 88 S CA -0.170 57.920 58.200 -0.183 0.000 0.937 88 S CB 1.084 64.166 63.200 -0.198 0.000 1.150 88 S HN -0.031 nan 8.310 nan 0.000 0.521 89 G N 0.385 109.062 108.800 -0.205 0.000 3.284 89 G HA2 0.149 4.000 3.960 -0.181 0.000 0.236 89 G HA3 0.149 4.000 3.960 -0.181 0.000 0.236 89 G C 1.155 175.820 174.900 -0.391 0.000 1.158 89 G CA 0.358 45.193 45.100 -0.442 0.000 0.774 89 G HN 1.002 nan 8.290 nan 0.000 0.545 90 S N 0.112 115.659 115.700 -0.254 0.000 2.440 90 S HA -0.025 4.337 4.470 -0.181 0.000 0.238 90 S C 1.791 176.280 174.600 -0.186 0.000 1.010 90 S CA 0.828 58.910 58.200 -0.196 0.000 0.972 90 S CB -0.140 62.948 63.200 -0.188 0.000 0.774 90 S HN 0.173 nan 8.310 nan 0.000 0.501 91 M N 0.427 119.896 119.600 -0.219 0.000 2.412 91 M HA 0.424 4.796 4.480 -0.181 0.000 0.315 91 M C -0.137 176.037 176.300 -0.210 0.000 1.092 91 M CA -0.020 55.173 55.300 -0.177 0.000 0.974 91 M CB -0.376 32.130 32.600 -0.155 0.000 1.437 91 M HN 0.351 nan 8.290 nan 0.000 0.524 92 M N 2.773 122.179 119.600 -0.324 0.000 2.245 92 M HA -0.034 4.337 4.480 -0.181 0.000 0.335 92 M C -1.118 175.047 176.300 -0.226 0.000 1.155 92 M CA -0.057 55.003 55.300 -0.400 0.000 1.055 92 M CB 0.120 32.282 32.600 -0.730 0.000 1.670 92 M HN -0.132 nan 8.290 nan 0.000 0.447 93 P HA 0.042 nan 4.420 nan 0.000 0.251 93 P C 0.716 177.974 177.300 -0.070 0.000 1.223 93 P CA 0.685 63.712 63.100 -0.122 0.000 0.796 93 P CB -0.036 31.733 31.700 0.116 0.000 1.068 94 T N 0.330 114.841 114.554 -0.072 0.000 2.684 94 T HA -0.069 4.172 4.350 -0.181 0.000 0.267 94 T C 0.749 175.397 174.700 -0.087 0.000 1.036 94 T CA 1.065 63.123 62.100 -0.070 0.000 1.148 94 T CB -0.273 68.550 68.868 -0.075 0.000 0.863 94 T HN -0.000 nan 8.240 nan 0.000 0.436 95 L N 0.827 121.974 121.223 -0.127 0.000 2.386 95 L HA 0.560 4.792 4.340 -0.181 0.000 0.271 95 L C -0.627 176.128 176.870 -0.192 0.000 0.993 95 L CA -0.793 53.966 54.840 -0.135 0.000 0.819 95 L CB 1.717 43.693 42.059 -0.139 0.000 1.294 95 L HN 0.160 nan 8.230 nan 0.000 0.414 96 L N 3.358 124.482 121.223 -0.165 0.000 2.334 96 L HA 0.561 4.793 4.340 -0.181 0.000 0.273 96 L C 0.157 176.921 176.870 -0.176 0.000 1.013 96 L CA -1.050 53.668 54.840 -0.203 0.000 0.816 96 L CB 1.922 43.914 42.059 -0.112 0.000 1.278 96 L HN 0.381 nan 8.230 nan 0.000 0.431 97 I N 2.379 122.830 120.570 -0.198 0.000 2.996 97 I HA -0.112 3.949 4.170 -0.181 0.000 0.310 97 I C 1.296 177.354 176.117 -0.098 0.000 1.225 97 I CA 1.558 62.761 61.300 -0.161 0.000 1.442 97 I CB -0.069 37.839 38.000 -0.153 0.000 1.334 97 I HN 1.025 nan 8.210 nan 0.000 0.550 98 G N 3.750 112.492 108.800 -0.096 0.000 2.195 98 G HA2 -0.199 3.652 3.960 -0.181 0.000 0.224 98 G HA3 -0.199 3.652 3.960 -0.181 0.000 0.224 98 G C -0.009 174.927 174.900 0.060 0.000 0.990 98 G CA -0.418 44.705 45.100 0.039 0.000 0.639 98 G HN 0.581 nan 8.290 nan 0.000 0.514 99 D N 0.053 120.408 120.400 -0.074 0.000 2.372 99 D HA 0.576 5.107 4.640 -0.181 0.000 0.243 99 D C -0.159 176.007 176.300 -0.224 0.000 1.121 99 D CA 0.426 54.377 54.000 -0.082 0.000 0.898 99 D CB 0.535 41.275 40.800 -0.101 0.000 1.202 99 D HN 0.058 nan 8.370 nan 0.000 0.428 100 F N 1.152 120.892 119.950 -0.350 0.000 2.493 100 F HA 0.412 4.820 4.527 -0.198 0.000 0.329 100 F C 0.484 176.007 175.800 -0.462 0.000 1.126 100 F CA -0.957 56.748 58.000 -0.492 0.000 0.937 100 F CB 1.011 39.313 39.000 -1.163 0.000 1.146 100 F HN 0.140 nan 8.300 nan 0.000 0.442 101 I N 1.130 121.792 120.570 0.153 0.000 2.910 101 I HA 0.770 4.831 4.170 -0.181 0.000 0.310 101 I C -1.758 174.750 176.117 0.651 0.000 1.043 101 I CA -1.326 60.163 61.300 0.315 0.000 1.053 101 I CB 2.169 40.270 38.000 0.167 0.000 1.242 101 I HN 0.395 nan 8.210 nan 0.000 0.452 102 L N 3.695 125.210 121.223 0.487 0.000 2.341 102 L HA 0.683 4.914 4.340 -0.181 0.000 0.278 102 L C -0.949 176.069 176.870 0.247 0.000 1.005 102 L CA -0.490 54.558 54.840 0.346 0.000 0.818 102 L CB 1.775 43.967 42.059 0.222 0.000 1.259 102 L HN 0.525 nan 8.230 nan 0.000 0.418 103 V N 4.201 124.258 119.914 0.237 0.000 2.555 103 V HA 0.459 4.470 4.120 -0.181 0.000 0.302 103 V C -0.438 175.689 176.094 0.055 0.000 1.038 103 V CA -0.714 61.658 62.300 0.121 0.000 0.887 103 V CB 1.908 33.821 31.823 0.150 0.000 0.991 103 V HN 0.721 nan 8.190 nan 0.000 0.434 104 E N 3.860 124.024 120.200 -0.060 0.000 2.109 104 E HA 0.337 4.578 4.350 -0.181 0.000 0.278 104 E C -0.692 175.682 176.600 -0.376 0.000 0.954 104 E CA -0.581 55.697 56.400 -0.203 0.000 0.779 104 E CB 1.452 31.082 29.700 -0.117 0.000 1.093 104 E HN 0.507 nan 8.360 nan 0.000 0.401 105 K N 2.603 122.781 120.400 -0.370 0.000 2.355 105 K HA 0.160 4.371 4.320 -0.181 0.000 0.270 105 K C -0.073 176.335 176.600 -0.320 0.000 1.003 105 K CA -0.002 56.080 56.287 -0.343 0.000 0.957 105 K CB 0.590 32.955 32.500 -0.225 0.000 0.939 105 K HN 0.311 nan 8.250 nan 0.000 0.482 125 P HA 0.236 nan 4.420 nan 0.000 0.271 125 P C -0.550 176.774 177.300 0.039 0.000 1.218 125 P CA -0.439 62.550 63.100 -0.184 0.000 0.780 125 P CB 0.916 32.421 31.700 -0.325 0.000 0.901 126 K N 1.512 121.964 120.400 0.086 0.000 2.087 126 K HA 0.336 4.547 4.320 -0.181 0.000 0.255 126 K C 0.417 177.073 176.600 0.094 0.000 0.988 126 K CA -0.857 55.484 56.287 0.091 0.000 0.915 126 K CB 1.138 33.689 32.500 0.084 0.000 1.043 126 K HN 0.356 nan 8.250 nan 0.000 0.457 127 R N 0.250 120.805 120.500 0.091 0.000 2.538 127 R HA -0.038 4.193 4.340 -0.181 0.000 0.282 127 R C 0.725 177.073 176.300 0.080 0.000 1.009 127 R CA 1.634 57.788 56.100 0.090 0.000 1.063 127 R CB -0.063 30.285 30.300 0.079 0.000 0.945 127 R HN 0.958 nan 8.270 nan 0.000 0.414 128 G N 2.880 111.720 108.800 0.067 0.000 2.241 128 G HA2 -0.240 3.612 3.960 -0.181 0.000 0.244 128 G HA3 -0.240 3.612 3.960 -0.181 0.000 0.244 128 G C -0.294 174.623 174.900 0.029 0.000 0.998 128 G CA 0.127 45.252 45.100 0.042 0.000 0.621 128 G HN 0.657 nan 8.290 nan 0.000 0.519 129 D N 0.754 121.191 120.400 0.061 0.000 2.443 129 D HA 0.343 4.874 4.640 -0.181 0.000 0.239 129 D C 1.165 177.491 176.300 0.043 0.000 1.136 129 D CA 0.195 54.240 54.000 0.076 0.000 0.879 129 D CB 0.547 41.425 40.800 0.130 0.000 1.195 129 D HN 0.404 nan 8.370 nan 0.000 0.443 130 I N 1.997 122.586 120.570 0.032 0.000 2.379 130 I HA 0.094 4.155 4.170 -0.181 0.000 0.290 130 I C -0.109 176.035 176.117 0.045 0.000 1.063 130 I CA -0.400 60.907 61.300 0.012 0.000 1.351 130 I CB 0.599 38.587 38.000 -0.019 0.000 1.410 130 I HN -0.125 nan 8.210 nan 0.000 0.505 131 V N 7.386 127.353 119.914 0.088 0.000 2.540 131 V HA 0.355 4.366 4.120 -0.181 0.000 0.302 131 V C 0.059 176.257 176.094 0.174 0.000 1.035 131 V CA -0.770 61.623 62.300 0.154 0.000 0.873 131 V CB 2.204 34.144 31.823 0.195 0.000 0.992 131 V HN 0.365 nan 8.190 nan 0.000 0.428 132 V N 6.043 125.973 119.914 0.025 0.000 2.439 132 V HA 0.649 4.660 4.120 -0.181 0.000 0.282 132 V C -0.361 175.776 176.094 0.070 0.000 1.039 132 V CA -0.167 62.039 62.300 -0.157 0.000 0.913 132 V CB 1.012 32.507 31.823 -0.547 0.000 0.983 132 V HN 0.819 nan 8.190 nan 0.000 0.460 133 F N 2.614 122.524 119.950 -0.066 0.000 2.686 133 F HA 0.678 5.099 4.527 -0.177 0.000 0.311 133 F C -0.693 175.098 175.800 -0.015 0.000 1.128 133 F CA -1.624 56.363 58.000 -0.022 0.000 0.946 133 F CB 1.277 40.276 39.000 -0.001 0.000 1.336 133 F HN 0.097 nan 8.300 nan 0.000 0.457 134 K N 1.923 122.401 120.400 0.130 0.000 2.349 134 K HA 0.082 4.293 4.320 -0.181 0.000 0.289 134 K C -0.960 175.650 176.600 0.017 0.000 1.064 134 K CA -0.319 55.976 56.287 0.014 0.000 0.947 134 K CB 0.382 32.894 32.500 0.019 0.000 1.007 134 K HN 0.776 nan 8.250 nan 0.000 0.478 135 Y N 5.625 125.688 120.300 -0.396 0.000 2.804 135 Y HA -0.027 4.414 4.550 -0.181 0.000 0.338 135 Y C -1.517 174.074 175.900 -0.515 0.000 1.252 135 Y CA -1.715 55.945 58.100 -0.732 0.000 1.576 135 Y CB 0.210 37.962 38.460 -1.181 0.000 1.223 135 Y HN 0.500 nan 8.280 nan 0.000 0.536 136 P HA -0.206 nan 4.420 nan 0.000 0.216 136 P C 0.927 177.806 177.300 -0.702 0.000 1.153 136 P CA 2.216 64.969 63.100 -0.577 0.000 0.858 136 P CB 0.275 31.725 31.700 -0.418 0.000 0.789 137 E N -1.577 117.903 120.200 -1.201 0.000 2.274 137 E HA -0.095 4.147 4.350 -0.181 0.000 0.194 137 E C 0.296 176.527 176.600 -0.614 0.000 0.996 137 E CA 0.610 56.506 56.400 -0.840 0.000 0.840 137 E CB -0.067 29.138 29.700 -0.825 0.000 0.772 137 E HN 0.145 nan 8.360 nan 0.000 0.491 138 D N -0.758 119.226 120.400 -0.693 0.000 2.472 138 D HA 0.063 4.594 4.640 -0.181 0.000 0.248 138 D C -2.243 173.960 176.300 -0.162 0.000 1.271 138 D CA -1.855 52.001 54.000 -0.239 0.000 0.888 138 D CB 0.964 41.757 40.800 -0.012 0.000 1.337 138 D HN -0.150 nan 8.370 nan 0.000 0.526 139 P HA -0.056 nan 4.420 nan 0.000 0.239 139 P C 0.723 177.999 177.300 -0.039 0.000 1.184 139 P CA 0.254 63.294 63.100 -0.102 0.000 0.760 139 P CB 0.271 31.915 31.700 -0.093 0.000 0.884 140 K N -0.952 119.433 120.400 -0.024 0.000 2.365 140 K HA 0.008 4.219 4.320 -0.181 0.000 0.199 140 K C 0.497 177.113 176.600 0.027 0.000 1.045 140 K CA 0.356 56.646 56.287 0.004 0.000 0.962 140 K CB -0.080 32.423 32.500 0.006 0.000 0.759 140 K HN 0.165 nan 8.250 nan 0.000 0.469 141 L N 2.045 123.291 121.223 0.039 0.000 2.295 141 L HA 0.187 4.418 4.340 -0.181 0.000 0.285 141 L C -0.212 176.684 176.870 0.044 0.000 1.035 141 L CA -0.365 54.520 54.840 0.075 0.000 0.806 141 L CB 1.267 43.416 42.059 0.150 0.000 1.214 141 L HN -0.024 nan 8.230 nan 0.000 0.426 142 D N 2.798 123.222 120.400 0.039 0.000 2.264 142 D HA 0.210 4.742 4.640 -0.181 0.000 0.250 142 D C -0.729 175.512 176.300 -0.099 0.000 1.113 142 D CA 0.104 54.063 54.000 -0.068 0.000 0.871 142 D CB 1.258 42.042 40.800 -0.026 0.000 1.167 142 D HN 0.200 nan 8.370 nan 0.000 0.447 143 Y N 0.923 120.769 120.300 -0.757 0.000 2.487 143 Y HA 0.489 4.930 4.550 -0.182 0.000 0.337 143 Y C 0.189 175.564 175.900 -0.875 0.000 1.076 143 Y CA -1.135 56.445 58.100 -0.866 0.000 1.115 143 Y CB 1.618 39.395 38.460 -1.139 0.000 1.235 143 Y HN 0.241 nan 8.280 nan 0.000 0.468 144 I N 3.697 124.022 120.570 -0.408 0.000 2.418 144 I HA 0.440 4.501 4.170 -0.181 0.000 0.287 144 I C -1.245 174.861 176.117 -0.018 0.000 1.008 144 I CA -0.427 60.748 61.300 -0.208 0.000 1.104 144 I CB 0.611 38.465 38.000 -0.244 0.000 1.264 144 I HN 0.484 nan 8.210 nan 0.000 0.438 145 K N 5.706 126.222 120.400 0.193 0.000 2.507 145 K HA 0.458 4.669 4.320 -0.181 0.000 0.284 145 K C -1.325 175.329 176.600 0.090 0.000 1.038 145 K CA -0.983 55.405 56.287 0.167 0.000 0.903 145 K CB 1.879 34.574 32.500 0.324 0.000 1.531 145 K HN 0.555 nan 8.250 nan 0.000 0.430 146 R N 0.388 120.891 120.500 0.006 0.000 2.346 146 R HA 0.477 4.708 4.340 -0.181 0.000 0.311 146 R C -0.647 175.648 176.300 -0.009 0.000 0.983 146 R CA -0.282 55.795 56.100 -0.038 0.000 0.880 146 R CB 1.189 31.400 30.300 -0.149 0.000 1.100 146 R HN 0.689 nan 8.270 nan 0.000 0.453 147 A N 4.906 127.734 122.820 0.012 0.000 2.666 147 A HA 0.153 4.364 4.320 -0.181 0.000 0.301 147 A C 1.099 178.735 177.584 0.087 0.000 1.470 147 A CA -0.435 51.630 52.037 0.047 0.000 1.159 147 A CB -0.190 18.838 19.000 0.047 0.000 1.116 147 A HN 0.754 nan 8.150 nan 0.000 0.548 148 V N 1.202 121.184 119.914 0.113 0.000 2.992 148 V HA 0.358 4.369 4.120 -0.181 0.000 0.250 148 V C 0.939 177.120 176.094 0.144 0.000 1.090 148 V CA 0.854 63.233 62.300 0.131 0.000 1.101 148 V CB -0.579 31.332 31.823 0.147 0.000 0.743 148 V HN 0.766 nan 8.190 nan 0.000 0.468 149 G N 0.978 109.897 108.800 0.198 0.000 2.544 149 G HA2 0.667 4.518 3.960 -0.181 0.000 0.313 149 G HA3 0.667 4.518 3.960 -0.181 0.000 0.313 149 G C -0.896 174.083 174.900 0.131 0.000 1.316 149 G CA -0.645 44.545 45.100 0.149 0.000 0.944 149 G HN 0.270 nan 8.290 nan 0.000 0.489 150 L N 2.254 123.505 121.223 0.047 0.000 2.431 150 L HA 0.398 4.629 4.340 -0.181 0.000 0.260 150 L C -1.973 174.769 176.870 -0.213 0.000 1.098 150 L CA -2.184 52.613 54.840 -0.071 0.000 0.800 150 L CB 1.642 43.704 42.059 0.005 0.000 1.210 150 L HN 0.239 nan 8.230 nan 0.000 0.465 151 P HA -0.043 nan 4.420 nan 0.000 0.257 151 P C 0.632 177.828 177.300 -0.173 0.000 1.162 151 P CA 1.241 64.156 63.100 -0.308 0.000 0.762 151 P CB 0.291 31.811 31.700 -0.301 0.000 0.753 152 G N 2.330 111.039 108.800 -0.152 0.000 2.195 152 G HA2 -0.192 3.659 3.960 -0.181 0.000 0.246 152 G HA3 -0.192 3.659 3.960 -0.181 0.000 0.246 152 G C -0.112 174.751 174.900 -0.061 0.000 0.984 152 G CA -0.351 44.692 45.100 -0.095 0.000 0.633 152 G HN 0.486 nan 8.290 nan 0.000 0.525 153 D N 0.865 121.231 120.400 -0.056 0.000 2.390 153 D HA 0.404 4.935 4.640 -0.181 0.000 0.249 153 D C 0.515 176.811 176.300 -0.006 0.000 1.144 153 D CA 0.242 54.229 54.000 -0.021 0.000 0.880 153 D CB 1.272 42.068 40.800 -0.007 0.000 1.182 153 D HN 0.465 nan 8.370 nan 0.000 0.451 154 K N 2.086 122.489 120.400 0.004 0.000 2.264 154 K HA 0.342 4.553 4.320 -0.181 0.000 0.277 154 K C -1.166 175.446 176.600 0.021 0.000 1.067 154 K CA -0.580 55.718 56.287 0.020 0.000 0.900 154 K CB 0.565 33.071 32.500 0.010 0.000 1.124 154 K HN 0.103 nan 8.250 nan 0.000 0.469 155 V N 3.794 123.723 119.914 0.024 0.000 2.427 155 V HA 0.321 4.332 4.120 -0.181 0.000 0.286 155 V C -0.210 175.944 176.094 0.100 0.000 1.034 155 V CA -0.590 61.711 62.300 0.003 0.000 0.893 155 V CB 1.701 33.365 31.823 -0.264 0.000 0.982 155 V HN 0.837 nan 8.190 nan 0.000 0.452 156 T N 4.351 118.974 114.554 0.116 0.000 2.848 156 T HA 0.484 4.725 4.350 -0.181 0.000 0.285 156 T C -1.373 173.485 174.700 0.263 0.000 0.995 156 T CA -0.313 61.863 62.100 0.127 0.000 0.970 156 T CB 1.113 70.010 68.868 0.047 0.000 0.976 156 T HN 0.512 nan 8.240 nan 0.000 0.441 157 Y N 2.693 123.094 120.300 0.169 0.000 2.335 157 Y HA 0.421 4.862 4.550 -0.181 0.000 0.338 157 Y C -0.446 175.537 175.900 0.138 0.000 0.977 157 Y CA -1.481 56.739 58.100 0.201 0.000 1.114 157 Y CB 1.126 39.783 38.460 0.329 0.000 1.182 157 Y HN 0.497 nan 8.280 nan 0.000 0.463 158 D N 8.543 128.693 120.400 -0.416 0.000 2.396 158 D HA 0.231 4.762 4.640 -0.181 0.000 0.225 158 D C -1.923 174.009 176.300 -0.613 0.000 1.121 158 D CA -2.193 51.582 54.000 -0.375 0.000 0.853 158 D CB 1.882 42.539 40.800 -0.239 0.000 1.043 158 D HN 0.359 nan 8.370 nan 0.000 0.500 159 P HA -0.108 nan 4.420 nan 0.000 0.222 159 P C 1.444 178.663 177.300 -0.136 0.000 1.147 159 P CA 0.366 63.355 63.100 -0.184 0.000 0.790 159 P CB 0.715 32.435 31.700 0.033 0.000 0.780 160 V N 1.091 120.918 119.914 -0.144 0.000 2.331 160 V HA -0.132 3.879 4.120 -0.181 0.000 0.242 160 V C 2.838 178.861 176.094 -0.118 0.000 1.034 160 V CA 2.422 64.663 62.300 -0.097 0.000 1.027 160 V CB -1.497 30.278 31.823 -0.081 0.000 0.667 160 V HN 0.266 nan 8.190 nan 0.000 0.457 161 S N -0.831 114.769 115.700 -0.167 0.000 2.461 161 S HA -0.077 4.284 4.470 -0.181 0.000 0.228 161 S C 0.980 175.439 174.600 -0.235 0.000 1.005 161 S CA 0.513 58.603 58.200 -0.182 0.000 0.942 161 S CB -0.376 62.714 63.200 -0.183 0.000 0.776 161 S HN 0.593 nan 8.310 nan 0.000 0.514 162 K N 0.989 121.204 120.400 -0.308 0.000 3.162 162 K HA -0.140 4.071 4.320 -0.181 0.000 0.268 162 K C -0.870 175.583 176.600 -0.245 0.000 1.062 162 K CA 0.834 56.947 56.287 -0.290 0.000 0.769 162 K CB -1.725 30.773 32.500 -0.003 0.000 1.274 162 K HN 0.681 nan 8.250 nan 0.000 0.478 163 E N 0.167 120.148 120.200 -0.367 0.000 2.277 163 E HA 0.528 4.769 4.350 -0.181 0.000 0.266 163 E C -0.363 176.300 176.600 0.105 0.000 0.901 163 E CA -0.961 55.284 56.400 -0.260 0.000 0.782 163 E CB 1.857 31.307 29.700 -0.417 0.000 1.228 163 E HN 0.069 nan 8.360 nan 0.000 0.424 164 L N 0.811 122.276 121.223 0.403 0.000 2.334 164 L HA 0.549 4.780 4.340 -0.181 0.000 0.270 164 L C -0.186 176.846 176.870 0.270 0.000 1.018 164 L CA -0.352 54.720 54.840 0.386 0.000 0.811 164 L CB 2.064 44.358 42.059 0.391 0.000 1.271 164 L HN 0.483 nan 8.230 nan 0.000 0.443 165 T N 2.456 117.123 114.554 0.189 0.000 2.912 165 T HA 0.681 4.922 4.350 -0.181 0.000 0.299 165 T C -0.852 173.906 174.700 0.096 0.000 1.052 165 T CA -0.331 61.846 62.100 0.127 0.000 0.996 165 T CB 1.618 70.538 68.868 0.088 0.000 1.070 165 T HN 0.263 nan 8.240 nan 0.000 0.465 166 I N 2.543 123.157 120.570 0.073 0.000 2.607 166 I HA 0.365 4.426 4.170 -0.181 0.000 0.290 166 I C -0.768 175.369 176.117 0.035 0.000 1.129 166 I CA -0.698 60.632 61.300 0.051 0.000 1.042 166 I CB 2.439 40.472 38.000 0.054 0.000 1.242 166 I HN 0.418 nan 8.210 nan 0.000 0.421 167 Q N 6.994 126.807 119.800 0.023 0.000 2.394 167 Q HA 0.416 4.647 4.340 -0.181 0.000 0.261 167 Q C -2.565 173.438 176.000 0.005 0.000 1.023 167 Q CA -1.697 54.114 55.803 0.014 0.000 0.720 167 Q CB 2.382 31.126 28.738 0.009 0.000 1.241 167 Q HN 0.248 nan 8.270 nan 0.000 0.483 168 P HA 0.097 nan 4.420 nan 0.000 0.277 168 P C 0.291 177.584 177.300 -0.012 0.000 1.271 168 P CA -0.033 63.064 63.100 -0.005 0.000 0.795 168 P CB 0.536 32.236 31.700 -0.001 0.000 1.101 169 G N -1.041 107.747 108.800 -0.021 0.000 2.356 169 G HA2 -0.255 3.596 3.960 -0.181 0.000 0.296 169 G HA3 -0.255 3.596 3.960 -0.181 0.000 0.296 169 G C 0.201 175.087 174.900 -0.023 0.000 1.022 169 G CA -0.133 44.953 45.100 -0.024 0.000 0.961 169 G HN 0.598 nan 8.290 nan 0.000 0.510 170 c N -0.365 118.220 118.600 -0.026 0.000 2.480 170 c HA 0.853 5.315 4.570 -0.181 0.000 0.344 170 c C 1.515 175.587 174.090 -0.030 0.000 1.380 170 c CA 0.422 56.736 56.329 -0.024 0.000 2.386 170 c CB 0.709 43.208 42.510 -0.019 0.000 2.210 170 c HN 1.579 nan 8.230 nan 0.000 0.640 176 c N 1.247 119.842 118.600 -0.009 0.000 2.700 176 c HA 0.412 4.873 4.570 -0.181 0.000 0.397 176 c C 1.184 175.270 174.090 -0.006 0.000 1.301 176 c CA -0.174 56.150 56.329 -0.008 0.000 2.219 176 c CB -0.124 42.383 42.510 -0.006 0.000 2.699 176 c HN 0.693 nan 8.230 nan 0.000 0.669 177 E N 0.672 120.869 120.200 -0.006 0.000 2.409 177 E HA 0.048 4.289 4.350 -0.181 0.000 0.257 177 E C 0.057 176.658 176.600 0.001 0.000 1.150 177 E CA 0.002 56.400 56.400 -0.003 0.000 0.942 177 E CB 0.331 30.030 29.700 -0.003 0.000 0.979 177 E HN 0.603 nan 8.360 nan 0.000 0.447 178 N N 0.268 118.969 118.700 0.002 0.000 2.345 178 N HA 0.019 4.650 4.740 -0.181 0.000 0.243 178 N C -0.503 175.013 175.510 0.010 0.000 1.246 178 N CA -0.380 52.674 53.050 0.006 0.000 0.863 178 N CB 0.368 38.858 38.487 0.006 0.000 1.096 178 N HN 0.470 nan 8.380 nan 0.000 0.446 179 A N 2.733 125.561 122.820 0.013 0.000 2.580 179 A HA -0.046 4.165 4.320 -0.181 0.000 0.244 179 A C 0.421 178.019 177.584 0.022 0.000 1.045 179 A CA -0.025 52.025 52.037 0.021 0.000 0.761 179 A CB 0.031 19.046 19.000 0.025 0.000 0.962 179 A HN 0.554 nan 8.150 nan 0.000 0.512 180 L N 4.912 126.151 121.223 0.026 0.000 2.453 180 L HA 0.195 4.426 4.340 -0.181 0.000 0.272 180 L C -1.706 175.182 176.870 0.029 0.000 1.182 180 L CA -1.036 53.819 54.840 0.026 0.000 0.858 180 L CB 0.835 42.912 42.059 0.030 0.000 1.120 180 L HN 0.511 nan 8.230 nan 0.000 0.474 181 P HA 0.047 nan 4.420 nan 0.000 0.264 181 P C -0.723 176.582 177.300 0.009 0.000 1.229 181 P CA -0.042 63.069 63.100 0.019 0.000 0.780 181 P CB 0.509 32.216 31.700 0.011 0.000 0.808 182 V N 4.508 124.433 119.914 0.018 0.000 2.304 182 V HA 0.305 4.316 4.120 -0.181 0.000 0.278 182 V C 0.757 176.802 176.094 -0.083 0.000 1.018 182 V CA -0.273 62.011 62.300 -0.027 0.000 0.814 182 V CB 1.219 33.076 31.823 0.057 0.000 1.021 182 V HN 0.651 nan 8.190 nan 0.000 0.440 183 T N 2.689 117.126 114.554 -0.195 0.000 2.885 183 T HA 0.747 4.988 4.350 -0.181 0.000 0.285 183 T C -1.091 173.407 174.700 -0.338 0.000 1.019 183 T CA -0.426 61.599 62.100 -0.125 0.000 1.010 183 T CB 1.604 70.447 68.868 -0.042 0.000 1.022 183 T HN 0.291 nan 8.240 nan 0.000 0.466 184 Y N 1.377 121.683 120.300 0.011 0.000 2.429 184 Y HA 0.542 4.983 4.550 -0.182 0.000 0.342 184 Y C 1.043 176.945 175.900 0.004 0.000 1.004 184 Y CA -0.770 57.333 58.100 0.004 0.000 1.075 184 Y CB 2.169 40.636 38.460 0.012 0.000 1.214 184 Y HN 0.986 nan 8.280 nan 0.000 0.455 185 S N 1.717 117.495 115.700 0.131 0.000 2.645 185 S HA 0.328 4.689 4.470 -0.181 0.000 0.266 185 S C -0.265 174.398 174.600 0.105 0.000 1.258 185 S CA -1.095 57.158 58.200 0.089 0.000 0.990 185 S CB 0.471 63.703 63.200 0.053 0.000 0.967 185 S HN 0.612 nan 8.310 nan 0.000 0.556 186 N N 0.709 119.451 118.700 0.070 0.000 2.492 186 N HA 0.160 4.791 4.740 -0.181 0.000 0.260 186 N C -0.182 175.363 175.510 0.058 0.000 1.215 186 N CA -0.229 52.855 53.050 0.057 0.000 0.923 186 N CB 0.256 38.768 38.487 0.040 0.000 1.092 186 N HN 0.500 nan 8.380 nan 0.000 0.448 187 V N 1.424 121.369 119.914 0.051 0.000 2.872 187 V HA 0.017 4.028 4.120 -0.181 0.000 0.307 187 V C 0.730 176.852 176.094 0.047 0.000 1.072 187 V CA 0.430 62.761 62.300 0.052 0.000 1.148 187 V CB -0.051 31.796 31.823 0.040 0.000 0.954 187 V HN 0.857 nan 8.190 nan 0.000 0.490 188 E N 4.535 124.767 120.200 0.052 0.000 2.423 188 E HA 0.535 4.776 4.350 -0.181 0.000 0.280 188 E C -3.145 173.488 176.600 0.054 0.000 1.030 188 E CA -2.256 54.171 56.400 0.045 0.000 0.812 188 E CB 1.927 31.651 29.700 0.040 0.000 1.313 188 E HN 0.358 nan 8.360 nan 0.000 0.456 189 P HA -0.048 nan 4.420 nan 0.000 0.266 189 P C -0.243 177.093 177.300 0.060 0.000 1.195 189 P CA 0.086 63.219 63.100 0.055 0.000 0.768 189 P CB 0.862 32.586 31.700 0.039 0.000 0.838 190 S N 0.919 116.671 115.700 0.086 0.000 2.738 190 S HA 0.275 4.636 4.470 -0.181 0.000 0.284 190 S C 0.733 175.341 174.600 0.013 0.000 1.146 190 S CA -0.568 57.690 58.200 0.096 0.000 0.997 190 S CB 0.587 63.916 63.200 0.215 0.000 1.081 190 S HN 0.327 nan 8.310 nan 0.000 0.553 191 D N -0.220 120.101 120.400 -0.133 0.000 2.363 191 D HA 0.182 4.713 4.640 -0.181 0.000 0.226 191 D C -0.541 175.444 176.300 -0.526 0.000 1.020 191 D CA 0.732 54.481 54.000 -0.418 0.000 0.892 191 D CB -0.253 40.138 40.800 -0.683 0.000 0.900 191 D HN 0.420 nan 8.370 nan 0.000 0.531 192 F N -0.040 119.960 119.950 0.083 0.000 2.522 192 F HA 0.404 4.822 4.527 -0.182 0.000 0.324 192 F C 0.219 176.122 175.800 0.173 0.000 1.077 192 F CA -1.183 56.895 58.000 0.131 0.000 0.944 192 F CB 1.749 40.815 39.000 0.110 0.000 1.175 192 F HN -0.428 nan 8.300 nan 0.000 0.468 193 V N 1.840 122.004 119.914 0.417 0.000 2.495 193 V HA 0.401 4.412 4.120 -0.181 0.000 0.298 193 V C -0.646 175.698 176.094 0.418 0.000 1.031 193 V CA -0.871 61.638 62.300 0.348 0.000 0.871 193 V CB 1.645 33.615 31.823 0.244 0.000 0.988 193 V HN 0.779 nan 8.190 nan 0.000 0.432 194 Q N 2.714 122.709 119.800 0.325 0.000 2.290 194 Q HA 0.561 4.793 4.340 -0.181 0.000 0.259 194 Q C -0.194 175.882 176.000 0.126 0.000 0.941 194 Q CA -0.481 55.402 55.803 0.133 0.000 0.912 194 Q CB 1.642 30.435 28.738 0.092 0.000 1.244 194 Q HN 0.957 nan 8.270 nan 0.000 0.441 195 T N 0.406 114.976 114.554 0.027 0.000 2.929 195 T HA 0.618 4.859 4.350 -0.181 0.000 0.284 195 T C -0.566 174.057 174.700 -0.128 0.000 1.014 195 T CA -0.525 61.627 62.100 0.088 0.000 1.051 195 T CB 0.669 69.608 68.868 0.118 0.000 1.028 195 T HN 0.340 nan 8.240 nan 0.000 0.485 196 F N 1.645 121.584 119.950 -0.019 0.000 2.493 196 F HA 0.694 5.114 4.527 -0.178 0.000 0.329 196 F C 0.739 176.526 175.800 -0.023 0.000 1.126 196 F CA -0.326 57.655 58.000 -0.032 0.000 0.937 196 F CB 2.153 41.139 39.000 -0.023 0.000 1.146 196 F HN 1.085 nan 8.300 nan 0.000 0.442 207 G N 0.516 108.970 108.800 -0.576 0.000 2.696 207 G HA2 0.720 4.571 3.960 -0.181 0.000 0.295 207 G HA3 0.720 4.571 3.960 -0.181 0.000 0.295 207 G C -1.922 172.516 174.900 -0.770 0.000 1.398 207 G CA -0.715 44.041 45.100 -0.574 0.000 0.920 207 G HN 0.587 nan 8.290 nan 0.000 0.492 208 F N -0.064 119.581 119.950 -0.509 0.000 2.495 208 F HA 0.724 5.140 4.527 -0.184 0.000 0.327 208 F C -0.674 174.728 175.800 -0.663 0.000 1.103 208 F CA -0.686 57.108 58.000 -0.343 0.000 0.949 208 F CB 2.438 41.277 39.000 -0.269 0.000 1.142 208 F HN 0.231 nan 8.300 nan 0.000 0.457 209 F N 0.654 120.800 119.950 0.327 0.000 2.547 209 F HA 0.298 4.718 4.527 -0.179 0.000 0.316 209 F C -0.065 175.914 175.800 0.298 0.000 1.121 209 F CA -1.030 57.120 58.000 0.249 0.000 0.911 209 F CB 1.753 40.829 39.000 0.126 0.000 1.179 209 F HN 0.399 nan 8.300 nan 0.000 0.443 210 E N 2.759 123.158 120.200 0.332 0.000 2.166 210 E HA 0.428 4.670 4.350 -0.181 0.000 0.279 210 E C -1.259 175.344 176.600 0.005 0.000 1.095 210 E CA -0.140 56.222 56.400 -0.063 0.000 0.888 210 E CB 0.833 30.449 29.700 -0.140 0.000 1.041 210 E HN 0.397 nan 8.360 nan 0.000 0.414 211 V N 6.533 126.423 119.914 -0.040 0.000 2.588 211 V HA 0.278 4.289 4.120 -0.181 0.000 0.304 211 V C -2.247 173.823 176.094 -0.040 0.000 1.042 211 V CA -2.189 60.113 62.300 0.003 0.000 0.877 211 V CB 1.803 33.656 31.823 0.050 0.000 0.996 211 V HN 0.708 nan 8.190 nan 0.000 0.425 212 P HA 0.018 nan 4.420 nan 0.000 0.261 212 P C 0.586 177.873 177.300 -0.021 0.000 1.165 212 P CA 0.307 63.389 63.100 -0.030 0.000 0.759 212 P CB 0.400 32.090 31.700 -0.018 0.000 0.772 213 K N 2.298 122.684 120.400 -0.023 0.000 2.442 213 K HA -0.224 3.987 4.320 -0.181 0.000 0.199 213 K C 1.658 178.259 176.600 0.002 0.000 1.044 213 K CA 1.110 57.391 56.287 -0.010 0.000 0.941 213 K CB -0.213 32.281 32.500 -0.010 0.000 0.759 213 K HN 0.424 nan 8.250 nan 0.000 0.472 214 N N 1.192 119.891 118.700 -0.002 0.000 2.058 214 N HA -0.125 4.506 4.740 -0.181 0.000 0.191 214 N C 0.070 175.582 175.510 0.002 0.000 1.037 214 N CA 1.256 54.306 53.050 -0.000 0.000 0.848 214 N CB 0.274 38.759 38.487 -0.004 0.000 1.021 214 N HN 0.160 nan 8.380 nan 0.000 0.422 215 E N -1.163 119.038 120.200 0.001 0.000 2.280 215 E HA 0.326 4.567 4.350 -0.181 0.000 0.261 215 E C -0.408 176.196 176.600 0.007 0.000 1.088 215 E CA -0.435 55.965 56.400 0.000 0.000 0.915 215 E CB 1.267 30.963 29.700 -0.006 0.000 1.141 215 E HN 0.360 nan 8.360 nan 0.000 0.433 216 T N -1.572 112.983 114.554 0.002 0.000 2.906 216 T HA 0.577 4.818 4.350 -0.181 0.000 0.295 216 T C -0.600 174.092 174.700 -0.013 0.000 1.075 216 T CA -1.153 60.951 62.100 0.007 0.000 1.005 216 T CB 1.592 70.466 68.868 0.011 0.000 1.136 216 T HN 0.238 nan 8.240 nan 0.000 0.498 217 K N 0.399 120.787 120.400 -0.019 0.000 2.295 217 K HA 0.453 4.665 4.320 -0.181 0.000 0.239 217 K C -0.273 176.311 176.600 -0.027 0.000 0.991 217 K CA -0.963 55.291 56.287 -0.055 0.000 0.845 217 K CB 1.884 34.305 32.500 -0.132 0.000 1.197 217 K HN 0.712 nan 8.250 nan 0.000 0.441 218 E N 1.822 121.997 120.200 -0.042 0.000 2.465 218 E HA -0.119 4.122 4.350 -0.181 0.000 0.260 218 E C -0.464 176.135 176.600 -0.002 0.000 0.980 218 E CA 0.361 56.748 56.400 -0.023 0.000 0.927 218 E CB 0.142 29.822 29.700 -0.033 0.000 0.934 218 E HN 0.467 nan 8.360 nan 0.000 0.459 219 N N 1.621 120.332 118.700 0.019 0.000 2.725 219 N HA -0.167 4.465 4.740 -0.181 0.000 0.249 219 N C -0.559 175.022 175.510 0.117 0.000 1.103 219 N CA 1.228 54.310 53.050 0.053 0.000 0.707 219 N CB -1.194 37.326 38.487 0.056 0.000 1.043 219 N HN 0.562 nan 8.380 nan 0.000 0.553 220 G N -0.500 108.360 108.800 0.100 0.000 2.533 220 G HA2 0.734 4.586 3.960 -0.181 0.000 0.304 220 G HA3 0.734 4.586 3.960 -0.181 0.000 0.304 220 G C -0.992 173.998 174.900 0.150 0.000 1.263 220 G CA -0.531 44.661 45.100 0.153 0.000 0.964 220 G HN 0.161 nan 8.290 nan 0.000 0.479 221 I N 0.111 120.806 120.570 0.209 0.000 2.533 221 I HA 0.621 4.682 4.170 -0.181 0.000 0.290 221 I C -0.119 176.108 176.117 0.183 0.000 1.056 221 I CA -1.458 59.942 61.300 0.166 0.000 1.057 221 I CB 2.033 40.131 38.000 0.162 0.000 1.240 221 I HN 0.454 nan 8.210 nan 0.000 0.423 222 R N 7.274 127.857 120.500 0.138 0.000 2.370 222 R HA 0.386 4.617 4.340 -0.181 0.000 0.309 222 R C -1.412 174.984 176.300 0.160 0.000 1.059 222 R CA 0.125 56.310 56.100 0.142 0.000 0.981 222 R CB -0.098 30.261 30.300 0.097 0.000 0.972 222 R HN 0.715 nan 8.270 nan 0.000 0.437 223 L N 3.317 124.663 121.223 0.204 0.000 2.417 223 L HA 0.237 4.468 4.340 -0.181 0.000 0.268 223 L C 0.350 177.314 176.870 0.157 0.000 1.158 223 L CA -0.175 54.785 54.840 0.199 0.000 0.819 223 L CB 1.298 43.505 42.059 0.247 0.000 1.112 223 L HN 0.714 nan 8.230 nan 0.000 0.458 224 S N 1.037 116.816 115.700 0.132 0.000 2.654 224 S HA 0.402 4.763 4.470 -0.181 0.000 0.283 224 S C -0.487 174.182 174.600 0.113 0.000 1.180 224 S CA -0.747 57.518 58.200 0.108 0.000 1.021 224 S CB 1.522 64.774 63.200 0.086 0.000 1.018 224 S HN 0.645 nan 8.310 nan 0.000 0.532 225 E N 1.188 121.448 120.200 0.101 0.000 2.317 225 E HA 0.728 4.969 4.350 -0.181 0.000 0.270 225 E C -0.756 175.896 176.600 0.086 0.000 0.885 225 E CA -1.178 55.281 56.400 0.099 0.000 0.760 225 E CB 1.690 31.453 29.700 0.104 0.000 1.227 225 E HN 0.671 nan 8.360 nan 0.000 0.434 226 R N 0.751 121.306 120.500 0.091 0.000 2.781 226 R HA 0.535 4.766 4.340 -0.181 0.000 0.269 226 R C -1.302 175.028 176.300 0.051 0.000 1.025 226 R CA -1.219 54.935 56.100 0.091 0.000 0.914 226 R CB 1.018 31.402 30.300 0.139 0.000 1.236 226 R HN 0.305 nan 8.270 nan 0.000 0.465 227 K N 0.698 121.112 120.400 0.023 0.000 2.118 227 K HA 0.253 4.464 4.320 -0.181 0.000 0.267 227 K C -0.960 175.541 176.600 -0.164 0.000 0.991 227 K CA -0.359 55.880 56.287 -0.081 0.000 0.916 227 K CB 1.246 33.710 32.500 -0.061 0.000 1.041 227 K HN 0.600 nan 8.250 nan 0.000 0.455 228 E N 0.971 120.936 120.200 -0.392 0.000 2.263 228 E HA 0.274 4.515 4.350 -0.181 0.000 0.268 228 E C -1.311 175.033 176.600 -0.425 0.000 0.884 228 E CA -0.566 55.472 56.400 -0.604 0.000 0.766 228 E CB 1.321 30.700 29.700 -0.535 0.000 1.196 228 E HN 0.473 nan 8.360 nan 0.000 0.416 229 T N 5.337 119.686 114.554 -0.342 0.000 2.770 229 T HA 0.315 4.556 4.350 -0.181 0.000 0.297 229 T C 0.052 174.696 174.700 -0.093 0.000 0.997 229 T CA -0.489 61.526 62.100 -0.142 0.000 0.949 229 T CB 0.237 69.047 68.868 -0.096 0.000 0.941 229 T HN 0.401 nan 8.240 nan 0.000 0.457 230 L N 4.154 125.387 121.223 0.016 0.000 2.358 230 L HA 0.430 4.661 4.340 -0.181 0.000 0.274 230 L C 1.526 178.420 176.870 0.039 0.000 1.136 230 L CA -0.133 54.733 54.840 0.044 0.000 0.970 230 L CB -0.624 41.497 42.059 0.104 0.000 1.314 230 L HN 1.029 nan 8.230 nan 0.000 0.427 231 G N 2.852 111.662 108.800 0.016 0.000 5.356 231 G HA2 -0.388 3.463 3.960 -0.181 0.000 0.309 231 G HA3 -0.388 3.463 3.960 -0.181 0.000 0.309 231 G C 0.526 175.434 174.900 0.013 0.000 1.451 231 G CA 0.483 45.594 45.100 0.018 0.000 0.978 231 G HN 0.741 nan 8.290 nan 0.000 0.771 232 D N -0.345 120.069 120.400 0.023 0.000 2.516 232 D HA 0.366 4.897 4.640 -0.181 0.000 0.241 232 D C 0.662 176.982 176.300 0.032 0.000 1.246 232 D CA 0.803 54.815 54.000 0.019 0.000 0.808 232 D CB -0.038 40.770 40.800 0.013 0.000 1.147 232 D HN 1.388 nan 8.370 nan 0.000 0.527 233 V N 0.942 120.892 119.914 0.060 0.000 2.350 233 V HA 0.617 4.628 4.120 -0.181 0.000 0.276 233 V C -0.706 175.482 176.094 0.157 0.000 1.028 233 V CA 0.150 62.514 62.300 0.107 0.000 0.860 233 V CB 1.068 32.965 31.823 0.124 0.000 0.990 233 V HN 0.096 nan 8.190 nan 0.000 0.453 234 T N 7.155 121.813 114.554 0.173 0.000 2.824 234 T HA 0.737 4.978 4.350 -0.181 0.000 0.280 234 T C -0.696 174.149 174.700 0.241 0.000 0.995 234 T CA -0.004 62.173 62.100 0.128 0.000 1.009 234 T CB 0.927 69.832 68.868 0.062 0.000 0.955 234 T HN 1.166 nan 8.240 nan 0.000 0.452 235 H N -0.181 118.917 119.070 0.045 0.000 3.014 235 H HA 0.672 5.119 4.556 -0.181 0.000 0.337 235 H C -0.997 174.329 175.328 -0.002 0.000 1.320 235 H CA -1.280 54.758 56.048 -0.016 0.000 1.128 235 H CB 1.083 30.818 29.762 -0.045 0.000 1.862 235 H HN 0.350 nan 8.280 nan 0.000 0.536 236 R N 0.741 121.225 120.500 -0.028 0.000 2.500 236 R HA 0.568 4.800 4.340 -0.181 0.000 0.277 236 R C -0.288 176.066 176.300 0.090 0.000 1.026 236 R CA -0.723 55.364 56.100 -0.022 0.000 1.058 236 R CB 1.227 31.546 30.300 0.033 0.000 1.078 236 R HN 0.704 nan 8.270 nan 0.000 0.509 237 I N -1.082 119.527 120.570 0.065 0.000 2.828 237 I HA 0.504 4.566 4.170 -0.181 0.000 0.302 237 I C -0.895 175.280 176.117 0.096 0.000 1.101 237 I CA -1.222 60.151 61.300 0.121 0.000 1.031 237 I CB 1.791 39.898 38.000 0.178 0.000 1.231 237 I HN 0.302 nan 8.210 nan 0.000 0.427 238 L N 2.839 124.107 121.223 0.075 0.000 2.334 238 L HA 0.751 4.982 4.340 -0.181 0.000 0.272 238 L C -0.054 176.879 176.870 0.105 0.000 1.020 238 L CA -0.563 54.326 54.840 0.081 0.000 0.812 238 L CB 2.067 44.149 42.059 0.038 0.000 1.264 238 L HN 0.835 nan 8.230 nan 0.000 0.439 239 T N -1.664 112.963 114.554 0.120 0.000 2.906 239 T HA 0.612 4.853 4.350 -0.181 0.000 0.295 239 T C -0.611 174.177 174.700 0.147 0.000 1.061 239 T CA -0.748 61.433 62.100 0.134 0.000 1.000 239 T CB 1.960 70.900 68.868 0.120 0.000 1.103 239 T HN 0.165 nan 8.240 nan 0.000 0.486 240 V N 3.996 124.007 119.914 0.162 0.000 2.348 240 V HA 0.315 4.326 4.120 -0.181 0.000 0.270 240 V C -1.281 174.888 176.094 0.125 0.000 1.037 240 V CA -1.778 60.625 62.300 0.173 0.000 0.872 240 V CB 1.017 32.972 31.823 0.219 0.000 1.002 240 V HN 0.802 nan 8.190 nan 0.000 0.464 241 P HA -0.067 nan 4.420 nan 0.000 0.226 241 P C 1.164 178.492 177.300 0.046 0.000 1.153 241 P CA 0.927 64.067 63.100 0.067 0.000 0.777 241 P CB 0.244 31.980 31.700 0.059 0.000 0.794 242 I N -4.574 116.022 120.570 0.042 0.000 3.793 242 I HA 0.437 4.498 4.170 -0.181 0.000 0.315 242 I C 0.529 176.651 176.117 0.008 0.000 1.275 242 I CA -0.500 60.803 61.300 0.004 0.000 1.214 242 I CB -0.090 37.886 38.000 -0.040 0.000 1.018 242 I HN -0.258 nan 8.210 nan 0.000 0.439 243 A N 1.409 124.261 122.820 0.053 0.000 2.320 243 A HA 0.733 4.944 4.320 -0.181 0.000 0.334 243 A C -0.584 177.052 177.584 0.087 0.000 1.147 243 A CA -0.446 51.638 52.037 0.078 0.000 0.820 243 A CB 1.419 20.501 19.000 0.136 0.000 1.218 243 A HN 0.508 nan 8.150 nan 0.000 0.482 244 Q N 0.930 120.786 119.800 0.093 0.000 2.309 244 Q HA 0.345 4.576 4.340 -0.181 0.000 0.273 244 Q C -1.634 174.450 176.000 0.141 0.000 1.040 244 Q CA -0.780 55.086 55.803 0.105 0.000 0.834 244 Q CB 1.625 30.396 28.738 0.054 0.000 1.345 244 Q HN 0.744 nan 8.270 nan 0.000 0.414 245 D N 3.148 123.677 120.400 0.215 0.000 2.525 245 D HA -0.047 4.484 4.640 -0.181 0.000 0.235 245 D C -0.464 175.885 176.300 0.083 0.000 1.137 245 D CA 0.767 54.923 54.000 0.261 0.000 0.868 245 D CB 0.601 41.667 40.800 0.445 0.000 1.180 245 D HN 0.363 nan 8.370 nan 0.000 0.465 246 Q N 0.642 120.486 119.800 0.074 0.000 2.360 246 Q HA 0.327 4.558 4.340 -0.181 0.000 0.254 246 Q C 0.296 176.168 176.000 -0.214 0.000 0.975 246 Q CA -0.734 55.042 55.803 -0.044 0.000 0.912 246 Q CB 1.309 30.053 28.738 0.010 0.000 1.212 246 Q HN 0.147 nan 8.270 nan 0.000 0.452 247 V N 3.524 123.179 119.914 -0.431 0.000 2.594 247 V HA -0.203 3.808 4.120 -0.181 0.000 0.253 247 V C 2.158 178.022 176.094 -0.382 0.000 1.069 247 V CA 2.251 64.052 62.300 -0.831 0.000 1.082 247 V CB -0.766 30.713 31.823 -0.574 0.000 0.680 247 V HN 1.081 nan 8.190 nan 0.000 0.469 248 G N 0.019 108.723 108.800 -0.159 0.000 2.517 248 G HA2 -0.275 3.577 3.960 -0.181 0.000 0.222 248 G HA3 -0.275 3.577 3.960 -0.181 0.000 0.222 248 G C 1.339 176.275 174.900 0.060 0.000 1.109 248 G CA 1.023 46.103 45.100 -0.033 0.000 0.746 248 G HN 0.450 nan 8.290 nan 0.000 0.576 249 M N -0.355 119.314 119.600 0.116 0.000 2.561 249 M HA 0.261 4.632 4.480 -0.181 0.000 0.238 249 M C 0.062 176.660 176.300 0.496 0.000 1.131 249 M CA -0.315 55.164 55.300 0.299 0.000 1.046 249 M CB -0.457 32.366 32.600 0.371 0.000 1.532 249 M HN 0.034 nan 8.290 nan 0.000 0.497 250 Y N 0.455 120.871 120.300 0.193 0.000 2.379 250 Y HA 0.013 4.454 4.550 -0.181 0.000 0.337 250 Y C 0.340 176.371 175.900 0.217 0.000 1.238 250 Y CA -1.551 56.631 58.100 0.137 0.000 1.405 250 Y CB -0.286 38.260 38.460 0.143 0.000 1.310 250 Y HN 0.110 nan 8.280 nan 0.000 0.569 251 Y N 3.482 123.950 120.300 0.279 0.000 2.677 251 Y HA 0.061 4.503 4.550 -0.181 0.000 0.335 251 Y C 0.175 176.288 175.900 0.356 0.000 1.162 251 Y CA -0.133 58.112 58.100 0.242 0.000 1.483 251 Y CB 0.098 38.610 38.460 0.087 0.000 1.209 251 Y HN 0.557 nan 8.280 nan 0.000 0.528 252 Q N 6.529 126.085 119.800 -0.407 0.000 2.314 252 Q HA 0.197 4.428 4.340 -0.181 0.000 0.259 252 Q C -0.871 174.668 176.000 -0.768 0.000 0.951 252 Q CA -0.796 54.751 55.803 -0.426 0.000 0.909 252 Q CB 0.961 29.585 28.738 -0.190 0.000 1.236 252 Q HN 0.843 nan 8.270 nan 0.000 0.444 253 Q N 4.881 124.355 119.800 -0.543 0.000 2.288 253 Q HA 0.312 4.544 4.340 -0.181 0.000 0.254 253 Q C -2.233 173.720 176.000 -0.080 0.000 0.932 253 Q CA -1.839 53.836 55.803 -0.213 0.000 0.902 253 Q CB 0.816 29.698 28.738 0.240 0.000 1.203 253 Q HN 0.401 nan 8.270 nan 0.000 0.415 254 P HA 0.057 nan 4.420 nan 0.000 0.268 254 P C 0.052 177.362 177.300 0.016 0.000 1.204 254 P CA 0.928 64.037 63.100 0.015 0.000 0.768 254 P CB 0.629 32.363 31.700 0.056 0.000 0.842 255 G N 0.581 109.376 108.800 -0.009 0.000 2.162 255 G HA2 -0.191 3.660 3.960 -0.181 0.000 0.260 255 G HA3 -0.191 3.660 3.960 -0.181 0.000 0.260 255 G C -0.030 174.851 174.900 -0.031 0.000 0.976 255 G CA -0.212 44.880 45.100 -0.012 0.000 0.655 255 G HN 0.543 nan 8.290 nan 0.000 0.533 256 Q N -0.184 119.581 119.800 -0.059 0.000 2.413 256 Q HA 0.466 4.697 4.340 -0.181 0.000 0.276 256 Q C 0.396 176.310 176.000 -0.142 0.000 1.099 256 Q CA -0.600 55.144 55.803 -0.098 0.000 0.814 256 Q CB 1.538 30.204 28.738 -0.118 0.000 1.379 256 Q HN 0.691 nan 8.270 nan 0.000 0.436 257 Q N 0.687 120.394 119.800 -0.155 0.000 2.414 257 Q HA 0.238 4.470 4.340 -0.181 0.000 0.206 257 Q C -0.596 175.257 176.000 -0.244 0.000 1.058 257 Q CA -0.601 55.104 55.803 -0.164 0.000 1.025 257 Q CB 0.463 29.123 28.738 -0.129 0.000 1.196 257 Q HN 0.349 nan 8.270 nan 0.000 0.586 258 L N 0.978 122.080 121.223 -0.202 0.000 2.467 258 L HA 0.169 4.401 4.340 -0.181 0.000 0.270 258 L C 0.787 177.481 176.870 -0.293 0.000 1.205 258 L CA 1.826 56.536 54.840 -0.217 0.000 0.828 258 L CB 0.018 41.995 42.059 -0.136 0.000 1.101 258 L HN 0.982 nan 8.230 nan 0.000 0.479 259 A N 1.692 124.314 122.820 -0.330 0.000 2.798 259 A HA -0.198 4.013 4.320 -0.181 0.000 0.282 259 A C 0.569 177.643 177.584 -0.849 0.000 1.464 259 A CA 1.476 53.222 52.037 -0.485 0.000 0.844 259 A CB -2.296 16.770 19.000 0.109 0.000 1.006 259 A HN 0.643 nan 8.150 nan 0.000 0.577 260 T N 0.076 113.940 114.554 -1.150 0.000 2.971 260 T HA 0.603 4.844 4.350 -0.181 0.000 0.304 260 T C -0.710 173.546 174.700 -0.740 0.000 1.038 260 T CA -0.379 61.326 62.100 -0.658 0.000 1.007 260 T CB 1.272 69.954 68.868 -0.310 0.000 1.055 260 T HN 0.567 nan 8.240 nan 0.000 0.451 261 W N 2.735 123.992 121.300 -0.071 0.000 3.022 261 W HA 0.567 5.119 4.660 -0.180 0.000 0.335 261 W C -1.108 175.438 176.519 0.045 0.000 1.133 261 W CA -1.034 56.338 57.345 0.045 0.000 1.219 261 W CB 1.436 30.938 29.460 0.070 0.000 1.409 261 W HN 0.398 nan 8.180 nan 0.000 0.507 262 I N 2.886 123.651 120.570 0.326 0.000 2.328 262 I HA 0.148 4.209 4.170 -0.181 0.000 0.287 262 I C 0.232 176.358 176.117 0.015 0.000 1.012 262 I CA -0.922 60.458 61.300 0.133 0.000 1.195 262 I CB 1.283 39.314 38.000 0.051 0.000 1.350 262 I HN -0.096 nan 8.210 nan 0.000 0.464 263 V N 8.861 128.726 119.914 -0.083 0.000 2.485 263 V HA 0.070 4.081 4.120 -0.181 0.000 0.287 263 V C -1.923 173.899 176.094 -0.453 0.000 1.022 263 V CA -1.009 61.051 62.300 -0.400 0.000 1.067 263 V CB -0.053 31.660 31.823 -0.184 0.000 0.967 263 V HN 0.561 nan 8.190 nan 0.000 0.479 264 P HA 0.225 nan 4.420 nan 0.000 0.272 264 P C -2.574 174.543 177.300 -0.305 0.000 1.240 264 P CA -1.297 61.573 63.100 -0.382 0.000 0.791 264 P CB -0.152 31.330 31.700 -0.365 0.000 0.978 265 P HA 0.033 nan 4.420 nan 0.000 0.267 265 P C 0.801 177.998 177.300 -0.172 0.000 1.200 265 P CA 1.059 64.059 63.100 -0.166 0.000 0.772 265 P CB -0.035 31.604 31.700 -0.101 0.000 0.855 266 G N 0.216 108.910 108.800 -0.176 0.000 2.203 266 G HA2 -0.262 3.590 3.960 -0.181 0.000 0.263 266 G HA3 -0.262 3.590 3.960 -0.181 0.000 0.263 266 G C 0.056 174.871 174.900 -0.140 0.000 1.012 266 G CA 0.248 45.278 45.100 -0.118 0.000 0.749 266 G HN 0.588 nan 8.290 nan 0.000 0.512 267 Q N -1.730 117.865 119.800 -0.342 0.000 2.484 267 Q HA 0.818 5.050 4.340 -0.181 0.000 0.285 267 Q C -0.980 174.703 176.000 -0.529 0.000 1.097 267 Q CA -0.672 54.990 55.803 -0.235 0.000 0.802 267 Q CB 1.607 30.180 28.738 -0.274 0.000 1.444 267 Q HN 0.308 nan 8.270 nan 0.000 0.429 268 Y N -0.100 120.199 120.300 -0.001 0.000 2.534 268 Y HA 0.560 5.002 4.550 -0.180 0.000 0.345 268 Y C -1.359 174.608 175.900 0.111 0.000 1.031 268 Y CA -0.850 57.259 58.100 0.016 0.000 1.022 268 Y CB 1.579 39.986 38.460 -0.090 0.000 1.292 268 Y HN 0.579 nan 8.280 nan 0.000 0.459 269 F N 4.502 124.515 119.950 0.103 0.000 2.411 269 F HA 0.646 5.065 4.527 -0.180 0.000 0.352 269 F C -1.051 174.669 175.800 -0.133 0.000 1.123 269 F CA -0.794 57.178 58.000 -0.048 0.000 1.044 269 F CB 0.705 39.673 39.000 -0.054 0.000 1.135 269 F HN 0.270 nan 8.300 nan 0.000 0.461 270 M N 7.656 126.890 119.600 -0.610 0.000 2.311 270 M HA 0.482 4.853 4.480 -0.181 0.000 0.325 270 M C -0.975 175.052 176.300 -0.456 0.000 1.061 270 M CA -0.307 54.775 55.300 -0.364 0.000 0.957 270 M CB 1.930 34.360 32.600 -0.283 0.000 1.646 270 M HN 0.629 nan 8.290 nan 0.000 0.434 271 M N 0.963 120.445 119.600 -0.197 0.000 2.446 271 M HA 0.567 4.938 4.480 -0.181 0.000 0.294 271 M C 0.253 176.506 176.300 -0.078 0.000 1.158 271 M CA -0.693 54.498 55.300 -0.182 0.000 0.899 271 M CB 2.809 35.329 32.600 -0.133 0.000 1.687 271 M HN 0.819 nan 8.290 nan 0.000 0.455 272 G N 0.471 109.232 108.800 -0.065 0.000 2.444 272 G HA2 0.219 4.070 3.960 -0.181 0.000 0.268 272 G HA3 0.219 4.070 3.960 -0.181 0.000 0.268 272 G C -0.007 174.879 174.900 -0.024 0.000 1.203 272 G CA -0.383 44.689 45.100 -0.046 0.000 0.835 272 G HN 0.772 nan 8.290 nan 0.000 0.543 273 D N -0.000 120.383 120.400 -0.029 0.000 2.219 273 D HA -0.097 4.435 4.640 -0.181 0.000 0.205 273 D C 0.996 177.308 176.300 0.019 0.000 0.970 273 D CA 0.774 54.795 54.000 0.036 0.000 0.851 273 D CB 0.213 41.028 40.800 0.026 0.000 0.943 273 D HN 0.323 nan 8.370 nan 0.000 0.488 274 N N 1.259 119.930 118.700 -0.049 0.000 3.034 274 N HA 0.026 4.657 4.740 -0.181 0.000 0.265 274 N C 0.839 176.356 175.510 0.012 0.000 1.166 274 N CA -0.106 52.904 53.050 -0.066 0.000 1.081 274 N CB 0.054 38.423 38.487 -0.196 0.000 1.378 274 N HN -0.100 nan 8.380 nan 0.000 0.520 275 R N 0.397 120.938 120.500 0.069 0.000 2.152 275 R HA -0.033 4.198 4.340 -0.181 0.000 0.232 275 R C 0.039 176.428 176.300 0.147 0.000 1.117 275 R CA 0.930 57.091 56.100 0.101 0.000 0.981 275 R CB 0.185 30.585 30.300 0.166 0.000 0.870 275 R HN 0.513 nan 8.270 nan 0.000 0.451 276 D N 0.054 120.554 120.400 0.166 0.000 2.340 276 D HA 0.020 4.551 4.640 -0.181 0.000 0.220 276 D C 0.118 176.522 176.300 0.173 0.000 1.039 276 D CA 0.321 54.440 54.000 0.198 0.000 0.866 276 D CB 0.197 41.123 40.800 0.208 0.000 0.913 276 D HN 0.121 nan 8.370 nan 0.000 0.523 277 N N 0.396 119.171 118.700 0.125 0.000 2.571 277 N HA 0.020 4.651 4.740 -0.181 0.000 0.298 277 N C -0.974 174.559 175.510 0.038 0.000 1.671 277 N CA 0.041 53.153 53.050 0.104 0.000 0.900 277 N CB 1.391 39.981 38.487 0.172 0.000 1.365 277 N HN -0.148 nan 8.380 nan 0.000 0.493 278 S N 0.192 115.921 115.700 0.049 0.000 2.750 278 S HA 0.539 4.900 4.470 -0.181 0.000 0.276 278 S C -0.849 173.799 174.600 0.079 0.000 1.165 278 S CA -0.474 57.738 58.200 0.021 0.000 1.047 278 S CB 0.800 63.998 63.200 -0.004 0.000 1.056 278 S HN 0.249 nan 8.310 nan 0.000 0.481 279 A N 4.587 127.456 122.820 0.082 0.000 2.544 279 A HA 0.560 4.771 4.320 -0.181 0.000 0.301 279 A C 0.205 178.000 177.584 0.352 0.000 1.368 279 A CA -0.048 52.103 52.037 0.190 0.000 1.045 279 A CB -0.579 18.535 19.000 0.189 0.000 1.129 279 A HN 0.931 nan 8.150 nan 0.000 0.540 280 D N 0.418 120.820 120.400 0.004 0.000 2.898 280 D HA 0.298 4.830 4.640 -0.181 0.000 0.266 280 D C 0.865 176.181 176.300 -1.640 0.000 1.173 280 D CA 0.109 53.817 54.000 -0.486 0.000 1.078 280 D CB -0.220 40.402 40.800 -0.296 0.000 1.326 280 D HN 0.045 nan 8.370 nan 0.000 0.622 281 S N -1.246 113.347 115.700 -1.844 0.000 2.442 281 S HA -0.086 4.276 4.470 -0.181 0.000 0.236 281 S C 1.685 175.298 174.600 -1.645 0.000 1.007 281 S CA 0.700 57.602 58.200 -2.164 0.000 0.965 281 S CB -0.407 61.265 63.200 -2.547 0.000 0.773 281 S HN 0.305 nan 8.310 nan 0.000 0.504 282 R N -0.412 119.278 120.500 -1.351 0.000 2.127 282 R HA -0.105 4.127 4.340 -0.181 0.000 0.238 282 R C 1.499 177.272 176.300 -0.878 0.000 1.134 282 R CA 1.551 56.940 56.100 -1.185 0.000 0.975 282 R CB -0.238 29.242 30.300 -1.367 0.000 0.865 282 R HN 0.528 nan 8.270 nan 0.000 0.447 283 Y N -1.702 118.319 120.300 -0.465 0.000 2.441 283 Y HA -0.007 4.434 4.550 -0.181 0.000 0.288 283 Y C 1.740 177.641 175.900 0.002 0.000 1.118 283 Y CA 0.200 58.238 58.100 -0.102 0.000 1.215 283 Y CB 0.334 38.789 38.460 -0.009 0.000 1.118 283 Y HN 0.209 nan 8.280 nan 0.000 0.547 284 W N -0.567 120.749 121.300 0.028 0.000 2.684 284 W HA 0.667 5.219 4.660 -0.180 0.000 0.381 284 W C 0.373 176.608 176.519 -0.474 0.000 0.975 284 W CA 0.058 57.347 57.345 -0.093 0.000 1.789 284 W CB -0.280 29.194 29.460 0.024 0.000 1.161 284 W HN 0.184 nan 8.180 nan 0.000 0.564 285 G N 2.431 110.779 108.800 -0.754 0.000 2.527 285 G HA2 -0.254 3.597 3.960 -0.181 0.000 0.227 285 G HA3 -0.254 3.597 3.960 -0.181 0.000 0.227 285 G C -0.879 173.491 174.900 -0.885 0.000 1.291 285 G CA -0.348 43.975 45.100 -1.294 0.000 0.904 285 G HN 0.078 nan 8.290 nan 0.000 0.577 286 F N -0.274 119.521 119.950 -0.258 0.000 2.370 286 F HA 0.613 5.031 4.527 -0.181 0.000 0.324 286 F C 0.988 176.783 175.800 -0.010 0.000 1.116 286 F CA -0.780 57.154 58.000 -0.111 0.000 1.123 286 F CB 1.535 40.512 39.000 -0.038 0.000 1.238 286 F HN 0.290 nan 8.300 nan 0.000 0.536 287 V N 2.940 122.963 119.914 0.182 0.000 2.384 287 V HA 0.353 4.364 4.120 -0.181 0.000 0.287 287 V C -2.258 173.903 176.094 0.113 0.000 1.020 287 V CA -2.092 60.242 62.300 0.057 0.000 0.850 287 V CB 1.383 33.059 31.823 -0.244 0.000 0.987 287 V HN 0.507 nan 8.190 nan 0.000 0.436 288 P HA 0.143 nan 4.420 nan 0.000 0.272 288 P C 0.791 178.150 177.300 0.099 0.000 1.223 288 P CA -0.191 62.958 63.100 0.082 0.000 0.784 288 P CB 1.000 32.722 31.700 0.037 0.000 0.923 289 E N 2.636 122.913 120.200 0.128 0.000 2.097 289 E HA -0.257 3.984 4.350 -0.181 0.000 0.196 289 E C 1.802 178.392 176.600 -0.018 0.000 1.000 289 E CA 2.074 58.523 56.400 0.081 0.000 0.804 289 E CB -0.839 28.906 29.700 0.075 0.000 0.740 289 E HN 0.446 nan 8.360 nan 0.000 0.454 290 A N 0.490 123.311 122.820 0.002 0.000 2.070 290 A HA -0.177 4.034 4.320 -0.181 0.000 0.220 290 A C 1.837 179.431 177.584 0.017 0.000 1.159 290 A CA 1.519 53.556 52.037 0.000 0.000 0.656 290 A CB -0.608 18.394 19.000 0.003 0.000 0.800 290 A HN 0.377 nan 8.150 nan 0.000 0.453 291 N N -0.406 118.311 118.700 0.029 0.000 2.494 291 N HA 0.071 4.703 4.740 -0.181 0.000 0.182 291 N C -0.236 175.347 175.510 0.122 0.000 1.076 291 N CA 0.055 53.145 53.050 0.067 0.000 0.908 291 N CB -0.004 38.531 38.487 0.078 0.000 0.967 291 N HN 0.425 nan 8.380 nan 0.000 0.449 292 L N 1.404 122.675 121.223 0.080 0.000 2.367 292 L HA 0.105 4.336 4.340 -0.181 0.000 0.275 292 L C 1.300 178.287 176.870 0.194 0.000 1.129 292 L CA -0.389 54.534 54.840 0.139 0.000 0.839 292 L CB 1.483 43.532 42.059 -0.018 0.000 1.133 292 L HN -0.148 nan 8.230 nan 0.000 0.453 293 V N 2.143 122.167 119.914 0.183 0.000 2.521 293 V HA 0.402 4.413 4.120 -0.181 0.000 0.239 293 V C 0.937 176.998 176.094 -0.055 0.000 1.053 293 V CA 1.062 63.410 62.300 0.081 0.000 1.073 293 V CB 0.423 32.269 31.823 0.040 0.000 0.746 293 V HN 0.985 nan 8.190 nan 0.000 0.476 294 G N -0.458 108.218 108.800 -0.207 0.000 2.428 294 G HA2 0.458 4.310 3.960 -0.181 0.000 0.304 294 G HA3 0.458 4.310 3.960 -0.181 0.000 0.304 294 G C -1.559 172.953 174.900 -0.647 0.000 1.303 294 G CA -0.789 43.818 45.100 -0.821 0.000 0.825 294 G HN 0.159 nan 8.290 nan 0.000 0.484 295 R N -0.046 120.047 120.500 -0.678 0.000 2.393 295 R HA 0.679 4.910 4.340 -0.181 0.000 0.310 295 R C 0.034 176.262 176.300 -0.120 0.000 0.968 295 R CA -0.239 55.706 56.100 -0.258 0.000 0.867 295 R CB 1.336 31.532 30.300 -0.172 0.000 1.124 295 R HN 0.864 nan 8.270 nan 0.000 0.450 296 A N 2.981 125.771 122.820 -0.050 0.000 2.347 296 A HA 0.201 4.412 4.320 -0.181 0.000 0.287 296 A C 0.860 178.470 177.584 0.043 0.000 1.199 296 A CA -0.198 51.840 52.037 0.001 0.000 0.851 296 A CB 0.461 19.450 19.000 -0.019 0.000 1.118 296 A HN 0.956 nan 8.150 nan 0.000 0.525 297 T N -0.858 113.744 114.554 0.080 0.000 2.971 297 T HA 0.590 4.831 4.350 -0.181 0.000 0.252 297 T C 0.475 175.239 174.700 0.108 0.000 1.022 297 T CA 0.701 62.858 62.100 0.095 0.000 0.980 297 T CB 0.053 68.984 68.868 0.105 0.000 1.044 297 T HN 1.726 nan 8.240 nan 0.000 0.501 298 A N 0.348 123.245 122.820 0.128 0.000 2.586 298 A HA 0.733 4.944 4.320 -0.181 0.000 0.290 298 A C -1.868 175.816 177.584 0.166 0.000 1.086 298 A CA -0.998 51.120 52.037 0.136 0.000 0.665 298 A CB 0.809 19.894 19.000 0.142 0.000 1.279 298 A HN 0.335 nan 8.150 nan 0.000 0.423 299 I N 1.783 122.430 120.570 0.127 0.000 2.378 299 I HA 0.302 4.363 4.170 -0.181 0.000 0.291 299 I C 0.685 176.881 176.117 0.132 0.000 0.992 299 I CA -0.392 60.956 61.300 0.080 0.000 1.154 299 I CB 1.396 39.397 38.000 0.001 0.000 1.315 299 I HN 0.928 nan 8.210 nan 0.000 0.448 300 W N 5.346 126.680 121.300 0.057 0.000 3.103 300 W HA 0.446 4.993 4.660 -0.189 0.000 0.325 300 W C -0.453 176.047 176.519 -0.033 0.000 1.170 300 W CA -0.204 57.149 57.345 0.012 0.000 1.712 300 W CB 0.206 29.674 29.460 0.014 0.000 1.068 300 W HN 0.463 nan 8.180 nan 0.000 0.592 301 M N 1.525 120.848 119.600 -0.462 0.000 2.605 301 M HA 0.488 4.859 4.480 -0.181 0.000 0.281 301 M C -1.815 174.244 176.300 -0.402 0.000 1.166 301 M CA -0.730 54.244 55.300 -0.543 0.000 0.875 301 M CB 2.088 34.128 32.600 -0.934 0.000 1.732 301 M HN -0.150 nan 8.290 nan 0.000 0.504 302 S N 2.332 117.775 115.700 -0.429 0.000 2.566 302 S HA 0.856 5.217 4.470 -0.181 0.000 0.273 302 S C -2.129 172.241 174.600 -0.384 0.000 1.157 302 S CA -0.437 57.625 58.200 -0.229 0.000 0.938 302 S CB 0.664 63.792 63.200 -0.121 0.000 1.087 302 S HN 0.487 nan 8.310 nan 0.000 0.474 303 F N 2.188 122.187 119.950 0.081 0.000 2.495 303 F HA 0.385 4.816 4.527 -0.160 0.000 0.327 303 F C 0.564 176.394 175.800 0.050 0.000 1.103 303 F CA -0.882 57.160 58.000 0.071 0.000 0.949 303 F CB 1.229 40.305 39.000 0.127 0.000 1.142 303 F HN 0.466 nan 8.300 nan 0.000 0.457 304 D N 3.741 124.275 120.400 0.224 0.000 2.349 304 D HA 0.065 4.596 4.640 -0.181 0.000 0.266 304 D C -0.446 175.933 176.300 0.132 0.000 1.293 304 D CA 0.466 54.551 54.000 0.140 0.000 0.926 304 D CB 0.403 41.270 40.800 0.112 0.000 1.090 304 D HN 0.520 nan 8.370 nan 0.000 0.502 305 K N 3.124 123.569 120.400 0.076 0.000 2.501 305 K HA 0.223 4.434 4.320 -0.181 0.000 0.252 305 K C -0.887 175.670 176.600 -0.071 0.000 0.934 305 K CA -0.761 55.530 56.287 0.007 0.000 0.797 305 K CB 1.769 34.275 32.500 0.011 0.000 1.270 305 K HN 0.097 nan 8.250 nan 0.000 0.431 306 Q N 1.939 121.671 119.800 -0.113 0.000 2.259 306 Q HA 0.104 4.335 4.340 -0.181 0.000 0.246 306 Q C -1.016 174.849 176.000 -0.225 0.000 0.920 306 Q CA -0.089 55.609 55.803 -0.175 0.000 0.895 306 Q CB 1.371 30.015 28.738 -0.156 0.000 1.220 306 Q HN 0.571 nan 8.270 nan 0.000 0.439 307 E N 1.448 121.515 120.200 -0.223 0.000 2.498 307 E HA 0.174 4.415 4.350 -0.181 0.000 0.252 307 E C 0.210 176.644 176.600 -0.276 0.000 1.025 307 E CA 0.995 57.250 56.400 -0.241 0.000 0.938 307 E CB -0.262 29.328 29.700 -0.184 0.000 0.947 307 E HN 0.809 nan 8.360 nan 0.000 0.478 308 G N 4.275 112.846 108.800 -0.381 0.000 2.784 308 G HA2 -0.241 3.611 3.960 -0.181 0.000 0.204 308 G HA3 -0.241 3.611 3.960 -0.181 0.000 0.204 308 G C -0.012 174.478 174.900 -0.683 0.000 1.300 308 G CA 0.101 44.957 45.100 -0.406 0.000 0.863 308 G HN 0.669 nan 8.290 nan 0.000 0.541 309 E N 0.341 120.190 120.200 -0.585 0.000 2.239 309 E HA 0.580 4.821 4.350 -0.181 0.000 0.261 309 E C -1.256 174.976 176.600 -0.613 0.000 1.016 309 E CA -0.959 55.101 56.400 -0.568 0.000 0.882 309 E CB 1.290 30.864 29.700 -0.210 0.000 1.190 309 E HN 0.522 nan 8.360 nan 0.000 0.415 310 W N 1.027 122.299 121.300 -0.047 0.000 2.619 310 W HA 0.482 5.136 4.660 -0.010 0.000 0.327 310 W C -2.193 174.280 176.519 -0.077 0.000 1.027 310 W CA -1.162 56.137 57.345 -0.076 0.000 1.233 310 W CB 1.467 30.873 29.460 -0.089 0.000 1.370 310 W HN 0.387 nan 8.180 nan 0.000 0.453 311 P HA 0.487 nan 4.420 nan 0.000 0.318 311 P C 0.128 177.479 177.300 0.084 0.000 1.443 311 P CA -0.687 62.455 63.100 0.071 0.000 1.190 311 P CB 2.506 34.234 31.700 0.046 0.000 1.641 312 T N -0.344 114.266 114.554 0.092 0.000 2.708 312 T HA 0.257 4.498 4.350 -0.181 0.000 0.266 312 T C 0.971 175.737 174.700 0.111 0.000 1.037 312 T CA 1.702 63.856 62.100 0.091 0.000 1.146 312 T CB -0.507 68.409 68.868 0.080 0.000 0.865 312 T HN 0.833 nan 8.240 nan 0.000 0.435 313 G N -0.712 108.181 108.800 0.155 0.000 2.548 313 G HA2 0.585 4.436 3.960 -0.181 0.000 0.301 313 G HA3 0.585 4.436 3.960 -0.181 0.000 0.301 313 G C -1.911 173.108 174.900 0.198 0.000 1.349 313 G CA -1.026 44.167 45.100 0.155 0.000 0.792 313 G HN 0.238 nan 8.290 nan 0.000 0.481 314 L N -0.326 120.961 121.223 0.106 0.000 2.375 314 L HA 0.671 4.902 4.340 -0.181 0.000 0.268 314 L C 0.475 177.328 176.870 -0.028 0.000 1.058 314 L CA -0.831 54.006 54.840 -0.005 0.000 0.803 314 L CB 1.745 43.772 42.059 -0.052 0.000 1.212 314 L HN 0.430 nan 8.230 nan 0.000 0.451 315 R N 2.058 122.502 120.500 -0.093 0.000 2.738 315 R HA 0.277 4.508 4.340 -0.181 0.000 0.280 315 R C 0.585 176.833 176.300 -0.088 0.000 1.456 315 R CA -0.204 55.862 56.100 -0.057 0.000 1.612 315 R CB 0.432 30.718 30.300 -0.023 0.000 1.286 315 R HN 0.619 nan 8.270 nan 0.000 0.660 316 L N -0.032 121.137 121.223 -0.090 0.000 2.265 316 L HA -0.177 4.054 4.340 -0.181 0.000 0.215 316 L C 2.324 179.166 176.870 -0.046 0.000 1.117 316 L CA 1.526 56.316 54.840 -0.083 0.000 0.782 316 L CB -0.443 41.576 42.059 -0.067 0.000 0.914 316 L HN 0.402 nan 8.230 nan 0.000 0.441 317 S N 0.039 115.721 115.700 -0.029 0.000 2.442 317 S HA -0.160 4.201 4.470 -0.181 0.000 0.236 317 S C 1.984 176.579 174.600 -0.008 0.000 1.007 317 S CA 0.625 58.817 58.200 -0.012 0.000 0.965 317 S CB -0.341 62.856 63.200 -0.005 0.000 0.773 317 S HN 0.453 nan 8.310 nan 0.000 0.504 318 R N 0.464 120.953 120.500 -0.018 0.000 2.235 318 R HA 0.276 4.507 4.340 -0.181 0.000 0.213 318 R C 0.308 176.601 176.300 -0.011 0.000 1.059 318 R CA 0.282 56.374 56.100 -0.013 0.000 0.997 318 R CB -0.448 29.839 30.300 -0.021 0.000 0.884 318 R HN 0.464 nan 8.270 nan 0.000 0.462 319 I N 1.357 121.916 120.570 -0.018 0.000 2.668 319 I HA -0.005 4.057 4.170 -0.181 0.000 0.285 319 I C 0.915 177.049 176.117 0.029 0.000 1.168 319 I CA 0.661 61.964 61.300 0.005 0.000 1.424 319 I CB 0.490 38.491 38.000 0.002 0.000 1.377 319 I HN 0.289 nan 8.210 nan 0.000 0.560 320 G N 3.934 112.765 108.800 0.051 0.000 2.356 320 G HA2 0.322 4.173 3.960 -0.181 0.000 0.288 320 G HA3 0.322 4.173 3.960 -0.181 0.000 0.288 320 G C -0.593 174.349 174.900 0.071 0.000 1.302 320 G CA -0.434 44.700 45.100 0.055 0.000 0.887 320 G HN 0.834 nan 8.290 nan 0.000 0.521 321 G N -0.779 108.066 108.800 0.076 0.000 2.569 321 G HA2 0.702 4.553 3.960 -0.181 0.000 0.249 321 G HA3 0.702 4.553 3.960 -0.181 0.000 0.249 321 G C 0.266 175.229 174.900 0.105 0.000 1.216 321 G CA 0.261 45.418 45.100 0.095 0.000 0.845 321 G HN 1.552 nan 8.290 nan 0.000 0.568 322 I N -2.064 118.576 120.570 0.116 0.000 3.174 322 I HA 0.891 4.952 4.170 -0.181 0.000 0.313 322 I C -0.584 175.633 176.117 0.167 0.000 1.155 322 I CA -1.464 59.888 61.300 0.087 0.000 0.977 322 I CB 2.701 40.713 38.000 0.020 0.000 1.248 322 I HN 0.850 nan 8.210 nan 0.000 0.453 323 H N 0.000 119.092 119.070 0.037 0.000 2.539 323 H HA 0.000 4.447 4.556 -0.181 0.000 0.296 323 H CA 0.000 56.070 56.048 0.036 0.000 1.023 323 H CB 0.000 29.791 29.762 0.047 0.000 1.292 323 H HN 0.000 nan 8.280 nan 0.000 0.496