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 2ibg_1_H DATA FIRST_RESID 100 DATA SEQUENCE YPLVLKQTIP NLSEYTNSAS GPLEGVIRRD SPKFKDLVPN YNRDILFXXX DATA SEQUENCE XXXXXXRLMS KRCKEKLNVL AYSVMNEWPG IRLLVTESWD EDYHHGQESL DATA SEQUENCE HYEGRAVTIA TSDRDQSKYG MLARLAVEAG FDWVSYVSRR HIYCSVKSD 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 100 Y HA 0.000 nan 4.550 nan 0.000 0.201 100 Y C 0.000 175.922 175.900 0.037 0.000 1.272 100 Y CA 0.000 58.115 58.100 0.024 0.000 1.940 100 Y CB 0.000 38.470 38.460 0.017 0.000 1.050 101 P HA 0.287 nan 4.420 nan 0.000 0.274 101 P C -0.721 176.685 177.300 0.176 0.000 1.237 101 P CA 0.165 63.401 63.100 0.227 0.000 0.793 101 P CB 1.494 33.312 31.700 0.197 0.000 0.977 102 L N 1.242 122.574 121.223 0.182 0.000 2.439 102 L HA 0.262 4.602 4.340 0.000 0.000 0.261 102 L C 0.782 177.841 176.870 0.316 0.000 1.153 102 L CA -0.248 54.718 54.840 0.210 0.000 0.808 102 L CB 0.619 42.805 42.059 0.211 0.000 1.126 102 L HN 0.270 nan 8.230 nan 0.000 0.460 103 V N 0.044 120.060 119.914 0.171 0.000 3.093 103 V HA 0.530 4.650 4.120 0.000 0.000 0.320 103 V C -0.106 175.768 176.094 -0.366 0.000 1.093 103 V CA -1.384 60.904 62.300 -0.019 0.000 1.016 103 V CB 1.557 33.354 31.823 -0.044 0.000 1.096 103 V HN 0.582 nan 8.190 nan 0.000 0.452 104 L N 3.571 124.339 121.223 -0.758 0.000 2.601 104 L HA 0.273 4.613 4.340 0.000 0.000 0.277 104 L C 0.973 177.609 176.870 -0.390 0.000 1.219 104 L CA 0.985 55.275 54.840 -0.917 0.000 0.915 104 L CB -0.579 41.117 42.059 -0.605 0.000 1.160 104 L HN 0.938 nan 8.230 nan 0.000 0.494 105 K N 1.510 121.746 120.400 -0.273 0.000 3.583 105 K HA -0.237 4.083 4.320 0.000 0.000 0.287 105 K C 0.281 176.844 176.600 -0.061 0.000 1.269 105 K CA 1.511 57.732 56.287 -0.109 0.000 0.998 105 K CB -1.351 31.092 32.500 -0.094 0.000 1.284 105 K HN 0.889 nan 8.250 nan 0.000 0.472 106 Q N 1.562 121.330 119.800 -0.052 0.000 2.352 106 Q HA 0.249 4.589 4.340 0.000 0.000 0.260 106 Q C -0.130 175.832 176.000 -0.064 0.000 0.976 106 Q CA 0.646 56.434 55.803 -0.025 0.000 0.881 106 Q CB 0.773 29.515 28.738 0.008 0.000 1.235 106 Q HN 0.299 nan 8.270 nan 0.000 0.419 107 T N 1.426 115.918 114.554 -0.103 0.000 2.876 107 T HA 0.678 5.028 4.350 0.000 0.000 0.289 107 T C -0.445 174.156 174.700 -0.165 0.000 1.014 107 T CA -0.800 61.139 62.100 -0.268 0.000 0.986 107 T CB 0.823 69.454 68.868 -0.394 0.000 1.021 107 T HN 0.520 nan 8.240 nan 0.000 0.458 108 I N 4.185 124.618 120.570 -0.228 0.000 2.447 108 I HA 0.395 4.565 4.170 0.000 0.000 0.287 108 I C -2.366 173.715 176.117 -0.059 0.000 1.023 108 I CA -2.763 58.485 61.300 -0.086 0.000 1.083 108 I CB 2.781 40.751 38.000 -0.050 0.000 1.245 108 I HN 0.481 nan 8.210 nan 0.000 0.434 109 P HA 0.026 nan 4.420 nan 0.000 0.272 109 P C -0.443 176.954 177.300 0.161 0.000 1.230 109 P CA -0.412 62.767 63.100 0.132 0.000 0.788 109 P CB 0.700 32.500 31.700 0.167 0.000 0.949 110 N N 1.603 120.367 118.700 0.107 0.000 3.127 110 N HA 0.126 4.866 4.740 0.000 0.000 0.317 110 N C -0.694 174.899 175.510 0.138 0.000 1.242 110 N CA 0.389 53.502 53.050 0.107 0.000 1.203 110 N CB -1.232 37.290 38.487 0.059 0.000 1.462 110 N HN 0.333 nan 8.380 nan 0.000 0.546 111 L N -0.681 120.679 121.223 0.227 0.000 2.568 111 L HA 0.359 4.699 4.340 0.000 0.000 0.257 111 L C 0.091 177.086 176.870 0.209 0.000 1.024 111 L CA -1.134 53.807 54.840 0.167 0.000 0.854 111 L CB 1.637 43.762 42.059 0.110 0.000 1.460 111 L HN -0.017 nan 8.230 nan 0.000 0.409 112 S N -1.143 114.566 115.700 0.016 0.000 2.549 112 S HA 0.104 4.574 4.470 0.000 0.000 0.279 112 S C 0.857 175.051 174.600 -0.677 0.000 1.321 112 S CA -0.224 57.849 58.200 -0.211 0.000 1.054 112 S CB 1.423 64.531 63.200 -0.153 0.000 0.899 112 S HN 0.839 nan 8.310 nan 0.000 0.497 113 E N 2.050 121.261 120.200 -1.648 0.000 2.196 113 E HA -0.318 4.032 4.350 0.000 0.000 0.222 113 E C 0.774 176.798 176.600 -0.960 0.000 1.072 113 E CA 2.352 57.516 56.400 -2.061 0.000 0.902 113 E CB -0.403 27.899 29.700 -2.330 0.000 0.780 113 E HN 0.951 nan 8.360 nan 0.000 0.467 114 Y N 0.752 120.798 120.300 -0.422 0.000 2.578 114 Y HA 0.027 4.577 4.550 0.000 0.000 0.297 114 Y C 0.947 176.759 175.900 -0.148 0.000 1.176 114 Y CA 0.246 58.212 58.100 -0.222 0.000 1.315 114 Y CB -0.114 38.249 38.460 -0.162 0.000 1.031 114 Y HN 0.002 nan 8.280 nan 0.000 0.524 115 T N -2.137 112.374 114.554 -0.071 0.000 2.926 115 T HA -0.029 4.321 4.350 0.000 0.000 0.307 115 T C 0.775 175.468 174.700 -0.013 0.000 1.059 115 T CA -0.342 61.742 62.100 -0.027 0.000 1.122 115 T CB 1.048 69.898 68.868 -0.030 0.000 0.972 115 T HN 0.236 nan 8.240 nan 0.000 0.545 116 N N 0.872 119.577 118.700 0.009 0.000 2.309 116 N HA -0.113 4.627 4.740 0.000 0.000 0.182 116 N C 1.971 177.494 175.510 0.022 0.000 1.018 116 N CA 1.173 54.233 53.050 0.017 0.000 0.876 116 N CB -0.066 38.432 38.487 0.017 0.000 0.972 116 N HN 0.754 nan 8.380 nan 0.000 0.434 117 S N -0.926 114.789 115.700 0.025 0.000 2.489 117 S HA 0.185 4.655 4.470 0.000 0.000 0.228 117 S C 1.457 176.093 174.600 0.060 0.000 0.995 117 S CA 0.364 58.587 58.200 0.038 0.000 0.934 117 S CB -0.025 63.198 63.200 0.038 0.000 0.771 117 S HN 0.345 nan 8.310 nan 0.000 0.522 118 A N 2.109 124.961 122.820 0.053 0.000 3.702 118 A HA 0.463 4.783 4.320 0.000 0.000 0.175 118 A C 2.196 179.826 177.584 0.078 0.000 1.741 118 A CA 0.773 52.866 52.037 0.093 0.000 0.912 118 A CB -0.888 18.104 19.000 -0.012 0.000 1.154 118 A HN 0.386 nan 8.150 nan 0.000 0.420 119 S N -1.814 113.897 115.700 0.019 0.000 2.499 119 S HA 0.466 4.936 4.470 0.000 0.000 0.225 119 S C 0.793 175.420 174.600 0.045 0.000 1.050 119 S CA 0.821 59.051 58.200 0.051 0.000 0.928 119 S CB 0.236 63.477 63.200 0.067 0.000 0.803 119 S HN 1.931 nan 8.310 nan 0.000 0.506 120 G N 1.973 110.794 108.800 0.033 0.000 2.592 120 G HA2 -0.057 3.903 3.960 0.000 0.000 0.684 120 G HA3 -0.057 3.903 3.960 0.000 0.000 0.684 120 G C -3.442 171.538 174.900 0.134 0.000 1.291 120 G CA -0.952 44.186 45.100 0.064 0.000 0.891 120 G HN 0.137 nan 8.290 nan 0.000 0.544 121 P HA 0.540 nan 4.420 nan 0.000 0.276 121 P C 0.336 177.628 177.300 -0.013 0.000 1.244 121 P CA -0.538 62.574 63.100 0.020 0.000 0.801 121 P CB 0.659 32.346 31.700 -0.022 0.000 1.006 122 L N 1.434 122.564 121.223 -0.155 0.000 2.485 122 L HA 0.060 4.400 4.340 0.000 0.000 0.275 122 L C 1.398 178.250 176.870 -0.030 0.000 1.207 122 L CA 0.908 55.690 54.840 -0.097 0.000 0.855 122 L CB -0.366 41.578 42.059 -0.192 0.000 1.114 122 L HN 0.405 nan 8.230 nan 0.000 0.485 123 E N 1.855 122.067 120.200 0.020 0.000 3.105 123 E HA 0.306 4.656 4.350 0.000 0.000 0.198 123 E C 0.083 176.717 176.600 0.057 0.000 0.976 123 E CA -0.087 56.332 56.400 0.032 0.000 1.219 123 E CB 1.018 30.740 29.700 0.036 0.000 1.081 123 E HN 0.851 nan 8.360 nan 0.000 0.464 124 G N 0.757 109.600 108.800 0.071 0.000 2.777 124 G HA2 -0.227 3.733 3.960 0.000 0.000 0.686 124 G HA3 -0.227 3.733 3.960 0.000 0.000 0.686 124 G C -0.045 174.947 174.900 0.153 0.000 1.177 124 G CA -0.713 44.448 45.100 0.102 0.000 0.775 124 G HN 0.080 nan 8.290 nan 0.000 0.613 125 V N 2.644 122.672 119.914 0.189 0.000 2.763 125 V HA 0.289 4.409 4.120 0.000 0.000 0.306 125 V C 1.362 177.599 176.094 0.239 0.000 1.059 125 V CA 0.392 62.839 62.300 0.245 0.000 1.138 125 V CB 1.054 33.007 31.823 0.216 0.000 0.940 125 V HN 0.613 nan 8.190 nan 0.000 0.489 126 I N 5.627 126.402 120.570 0.342 0.000 2.354 126 I HA 0.467 4.637 4.170 0.000 0.000 0.286 126 I C 0.423 176.864 176.117 0.540 0.000 1.007 126 I CA -0.232 61.292 61.300 0.373 0.000 1.167 126 I CB 0.773 38.955 38.000 0.304 0.000 1.320 126 I HN 0.635 nan 8.210 nan 0.000 0.458 127 R N 4.545 125.252 120.500 0.344 0.000 2.893 127 R HA 0.552 4.892 4.340 0.000 0.000 0.245 127 R C 0.781 177.127 176.300 0.077 0.000 1.192 127 R CA -0.929 55.350 56.100 0.298 0.000 1.077 127 R CB 1.361 31.742 30.300 0.135 0.000 1.253 127 R HN 0.477 nan 8.270 nan 0.000 0.505 128 R N 0.598 121.006 120.500 -0.152 0.000 2.115 128 R HA -0.094 4.246 4.340 0.000 0.000 0.226 128 R C 0.798 176.932 176.300 -0.277 0.000 1.100 128 R CA 1.745 57.492 56.100 -0.588 0.000 0.980 128 R CB -0.115 29.878 30.300 -0.512 0.000 0.875 128 R HN 0.599 nan 8.270 nan 0.000 0.445 129 D N 0.234 120.571 120.400 -0.104 0.000 2.224 129 D HA -0.065 4.575 4.640 0.000 0.000 0.205 129 D C 0.748 177.052 176.300 0.007 0.000 0.965 129 D CA 0.555 54.532 54.000 -0.038 0.000 0.852 129 D CB -0.023 40.770 40.800 -0.012 0.000 0.947 129 D HN -0.069 nan 8.370 nan 0.000 0.494 130 S N 0.915 116.638 115.700 0.038 0.000 2.549 130 S HA 0.086 4.556 4.470 0.000 0.000 0.283 130 S C -1.391 173.267 174.600 0.097 0.000 1.320 130 S CA -1.396 56.850 58.200 0.077 0.000 1.058 130 S CB 0.938 64.205 63.200 0.112 0.000 0.882 130 S HN -0.093 nan 8.310 nan 0.000 0.498 131 P HA -0.040 nan 4.420 nan 0.000 0.222 131 P C 0.712 178.056 177.300 0.074 0.000 1.147 131 P CA 0.850 63.991 63.100 0.068 0.000 0.790 131 P CB 0.128 31.855 31.700 0.045 0.000 0.780 132 K N -1.074 119.375 120.400 0.081 0.000 2.442 132 K HA -0.057 4.263 4.320 0.000 0.000 0.198 132 K C 1.629 178.258 176.600 0.048 0.000 1.044 132 K CA 0.545 56.868 56.287 0.060 0.000 0.948 132 K CB -1.271 31.272 32.500 0.072 0.000 0.762 132 K HN 0.088 nan 8.250 nan 0.000 0.472 133 F N 1.291 121.198 119.950 -0.071 0.000 2.216 133 F HA -0.174 4.353 4.527 0.000 0.000 0.300 133 F C 1.328 177.030 175.800 -0.164 0.000 1.085 133 F CA 1.412 59.321 58.000 -0.151 0.000 1.326 133 F CB 0.135 39.056 39.000 -0.132 0.000 1.027 133 F HN -0.145 nan 8.300 nan 0.000 0.497 134 K N 0.091 120.415 120.400 -0.127 0.000 2.283 134 K HA -0.148 4.172 4.320 0.000 0.000 0.202 134 K C 1.514 177.977 176.600 -0.230 0.000 1.048 134 K CA 1.294 57.467 56.287 -0.191 0.000 0.948 134 K CB -0.454 32.013 32.500 -0.056 0.000 0.742 134 K HN 0.199 nan 8.250 nan 0.000 0.458 135 D N -0.271 120.011 120.400 -0.196 0.000 2.317 135 D HA 0.027 4.668 4.640 0.000 0.000 0.211 135 D C -0.206 175.957 176.300 -0.228 0.000 0.966 135 D CA 0.284 54.186 54.000 -0.163 0.000 0.876 135 D CB 0.243 40.986 40.800 -0.096 0.000 0.927 135 D HN 0.040 nan 8.370 nan 0.000 0.519 136 L N 0.696 121.691 121.223 -0.380 0.000 2.417 136 L HA 0.258 4.598 4.340 0.000 0.000 0.268 136 L C 0.161 176.780 176.870 -0.418 0.000 1.158 136 L CA -0.654 53.918 54.840 -0.446 0.000 0.819 136 L CB 1.188 42.813 42.059 -0.722 0.000 1.112 136 L HN -0.140 nan 8.230 nan 0.000 0.458 137 V N 0.494 120.216 119.914 -0.321 0.000 2.680 137 V HA 0.632 4.752 4.120 0.000 0.000 0.309 137 V C -2.580 173.324 176.094 -0.316 0.000 1.052 137 V CA -2.305 59.830 62.300 -0.276 0.000 0.908 137 V CB 1.678 33.391 31.823 -0.183 0.000 1.001 137 V HN 0.546 nan 8.190 nan 0.000 0.431 138 P HA 0.248 nan 4.420 nan 0.000 0.281 138 P C -0.869 176.090 177.300 -0.569 0.000 1.252 138 P CA 0.072 62.806 63.100 -0.611 0.000 0.778 138 P CB 0.494 31.610 31.700 -0.973 0.000 0.895 139 N N 2.642 121.060 118.700 -0.469 0.000 2.500 139 N HA 0.137 4.877 4.740 0.000 0.000 0.236 139 N C -0.196 175.136 175.510 -0.296 0.000 1.022 139 N CA -0.412 52.486 53.050 -0.253 0.000 0.935 139 N CB 0.124 38.611 38.487 -0.001 0.000 1.147 139 N HN 0.307 nan 8.380 nan 0.000 0.512 140 Y N 1.253 121.523 120.300 -0.049 0.000 2.461 140 Y HA 0.136 4.686 4.550 0.000 0.000 0.277 140 Y C 0.781 176.694 175.900 0.022 0.000 1.182 140 Y CA -0.521 57.552 58.100 -0.046 0.000 1.276 140 Y CB -0.568 37.868 38.460 -0.039 0.000 1.087 140 Y HN 0.536 nan 8.280 nan 0.000 0.519 141 N N 1.734 120.547 118.700 0.188 0.000 2.417 141 N HA -0.082 4.658 4.740 0.000 0.000 0.272 141 N C 0.949 176.568 175.510 0.182 0.000 1.304 141 N CA 0.481 53.637 53.050 0.177 0.000 0.906 141 N CB 0.401 38.981 38.487 0.155 0.000 1.135 141 N HN 0.317 nan 8.380 nan 0.000 0.483 142 R N 1.817 122.406 120.500 0.148 0.000 2.299 142 R HA 0.054 4.394 4.340 0.000 0.000 0.197 142 R C 0.256 176.616 176.300 0.101 0.000 0.971 142 R CA 0.428 56.605 56.100 0.128 0.000 1.030 142 R CB 0.414 30.773 30.300 0.099 0.000 0.932 142 R HN 0.535 nan 8.270 nan 0.000 0.477 143 D N 0.220 120.664 120.400 0.074 0.000 2.349 143 D HA 0.055 4.695 4.640 0.000 0.000 0.224 143 D C 0.225 176.499 176.300 -0.043 0.000 1.029 143 D CA 0.692 54.694 54.000 0.003 0.000 0.879 143 D CB 0.430 41.194 40.800 -0.062 0.000 0.906 143 D HN 0.191 nan 8.370 nan 0.000 0.528 144 I N 1.075 121.657 120.570 0.021 0.000 2.460 144 I HA 0.234 4.404 4.170 0.000 0.000 0.298 144 I C 0.039 176.203 176.117 0.078 0.000 0.989 144 I CA -0.725 60.570 61.300 -0.008 0.000 1.173 144 I CB 2.227 40.218 38.000 -0.014 0.000 1.338 144 I HN -0.369 nan 8.210 nan 0.000 0.456 145 L N 4.903 126.101 121.223 -0.042 0.000 2.334 145 L HA 0.556 4.896 4.340 0.000 0.000 0.275 145 L C -0.772 176.034 176.870 -0.107 0.000 1.036 145 L CA -0.351 54.510 54.840 0.036 0.000 0.807 145 L CB 1.269 43.328 42.059 0.000 0.000 1.231 145 L HN 0.432 nan 8.230 nan 0.000 0.438 157 L N 3.889 125.030 121.223 -0.135 0.000 2.410 157 L HA 0.336 4.676 4.340 0.000 0.000 0.273 157 L C 0.251 177.110 176.870 -0.017 0.000 1.152 157 L CA 0.726 55.478 54.840 -0.146 0.000 0.855 157 L CB 0.708 42.653 42.059 -0.190 0.000 1.129 157 L HN 0.192 nan 8.230 nan 0.000 0.463 158 M N 1.497 121.038 119.600 -0.097 0.000 3.012 158 M HA 0.402 4.882 4.480 0.000 0.000 0.272 158 M C -0.755 175.498 176.300 -0.078 0.000 1.187 158 M CA -0.863 54.432 55.300 -0.008 0.000 0.813 158 M CB 1.879 34.524 32.600 0.075 0.000 1.626 158 M HN 0.380 nan 8.290 nan 0.000 0.507 159 S N 0.606 116.286 115.700 -0.033 0.000 2.593 159 S HA 0.354 4.824 4.470 0.000 0.000 0.269 159 S C 0.647 175.216 174.600 -0.053 0.000 1.334 159 S CA -0.464 57.704 58.200 -0.053 0.000 1.015 159 S CB 1.145 64.333 63.200 -0.021 0.000 0.912 159 S HN 0.811 nan 8.310 nan 0.000 0.541 160 K N 1.264 121.625 120.400 -0.065 0.000 2.020 160 K HA -0.173 4.147 4.320 0.000 0.000 0.212 160 K C 2.307 178.874 176.600 -0.055 0.000 1.050 160 K CA 1.593 57.844 56.287 -0.060 0.000 0.929 160 K CB -0.435 32.030 32.500 -0.058 0.000 0.714 160 K HN 0.693 nan 8.250 nan 0.000 0.443 161 R N 0.767 121.235 120.500 -0.053 0.000 2.096 161 R HA -0.143 4.197 4.340 0.000 0.000 0.235 161 R C 2.592 178.827 176.300 -0.107 0.000 1.127 161 R CA 1.501 57.557 56.100 -0.073 0.000 0.968 161 R CB -0.407 29.859 30.300 -0.056 0.000 0.861 161 R HN 0.327 nan 8.270 nan 0.000 0.440 162 C N 0.804 120.073 119.300 -0.051 0.000 2.446 162 C HA -0.028 4.432 4.460 0.000 0.000 0.277 162 C C 2.683 177.674 174.990 0.001 0.000 1.275 162 C CA 0.901 59.919 59.018 0.001 0.000 1.727 162 C CB -0.708 27.079 27.740 0.079 0.000 2.010 162 C HN 0.501 nan 8.230 nan 0.000 0.486 163 K N 0.620 121.017 120.400 -0.004 0.000 2.057 163 K HA -0.210 4.110 4.320 0.000 0.000 0.207 163 K C 2.179 178.766 176.600 -0.021 0.000 1.049 163 K CA 1.874 58.166 56.287 0.008 0.000 0.931 163 K CB -0.493 31.998 32.500 -0.015 0.000 0.714 163 K HN 0.688 nan 8.250 nan 0.000 0.440 164 E N 0.541 120.702 120.200 -0.065 0.000 2.023 164 E HA -0.239 4.111 4.350 0.000 0.000 0.196 164 E C 1.852 178.375 176.600 -0.128 0.000 1.003 164 E CA 1.581 57.935 56.400 -0.077 0.000 0.809 164 E CB 0.109 29.753 29.700 -0.092 0.000 0.755 164 E HN 0.103 nan 8.360 nan 0.000 0.449 165 K N 0.421 120.651 120.400 -0.284 0.000 2.057 165 K HA -0.109 4.211 4.320 0.000 0.000 0.206 165 K C 2.014 178.414 176.600 -0.335 0.000 1.050 165 K CA 0.589 56.566 56.287 -0.517 0.000 0.935 165 K CB -0.489 31.313 32.500 -1.163 0.000 0.715 165 K HN 0.091 nan 8.250 nan 0.000 0.439 166 L N 1.300 122.454 121.223 -0.115 0.000 2.079 166 L HA -0.209 4.131 4.340 0.000 0.000 0.210 166 L C 1.278 178.194 176.870 0.078 0.000 1.081 166 L CA 1.702 56.651 54.840 0.181 0.000 0.752 166 L CB -0.474 41.714 42.059 0.215 0.000 0.896 166 L HN 0.229 nan 8.230 nan 0.000 0.433 167 N N -1.170 117.560 118.700 0.050 0.000 2.309 167 N HA -0.114 4.626 4.740 0.000 0.000 0.182 167 N C 1.814 177.419 175.510 0.158 0.000 1.018 167 N CA 1.326 54.432 53.050 0.092 0.000 0.876 167 N CB -0.254 38.309 38.487 0.126 0.000 0.972 167 N HN 0.250 nan 8.380 nan 0.000 0.434 168 V N 0.852 120.825 119.914 0.098 0.000 2.379 168 V HA -0.105 4.015 4.120 0.000 0.000 0.245 168 V C 2.224 178.396 176.094 0.130 0.000 1.044 168 V CA 0.780 63.154 62.300 0.124 0.000 1.036 168 V CB -0.404 31.441 31.823 0.036 0.000 0.664 168 V HN 0.180 nan 8.190 nan 0.000 0.453 169 L N 1.079 122.363 121.223 0.101 0.000 2.131 169 L HA -0.056 4.284 4.340 0.000 0.000 0.210 169 L C 2.451 179.333 176.870 0.020 0.000 1.092 169 L CA 2.160 57.062 54.840 0.104 0.000 0.759 169 L CB -1.027 41.147 42.059 0.191 0.000 0.903 169 L HN 0.238 nan 8.230 nan 0.000 0.435 170 A N -1.134 121.631 122.820 -0.092 0.000 1.917 170 A HA -0.268 4.052 4.320 0.000 0.000 0.219 170 A C 2.005 179.354 177.584 -0.392 0.000 1.182 170 A CA 2.300 54.140 52.037 -0.328 0.000 0.633 170 A CB -0.970 17.670 19.000 -0.600 0.000 0.819 170 A HN 0.583 nan 8.150 nan 0.000 0.448 171 Y N 0.407 120.733 120.300 0.045 0.000 2.476 171 Y HA -0.020 4.530 4.550 0.000 0.000 0.283 171 Y C 2.915 178.827 175.900 0.020 0.000 1.109 171 Y CA 0.796 58.915 58.100 0.032 0.000 1.246 171 Y CB -0.325 38.148 38.460 0.023 0.000 1.068 171 Y HN 0.425 nan 8.280 nan 0.000 0.552 172 S N -0.770 115.007 115.700 0.127 0.000 2.383 172 S HA -0.145 4.325 4.470 0.000 0.000 0.227 172 S C 2.005 176.613 174.600 0.014 0.000 1.026 172 S CA 1.242 59.478 58.200 0.059 0.000 0.981 172 S CB -1.107 62.126 63.200 0.055 0.000 0.818 172 S HN 0.193 nan 8.310 nan 0.000 0.472 173 V N 2.751 122.696 119.914 0.051 0.000 2.295 173 V HA -0.166 3.954 4.120 0.000 0.000 0.246 173 V C 2.652 178.819 176.094 0.123 0.000 1.049 173 V CA 2.233 64.606 62.300 0.123 0.000 1.024 173 V CB -0.809 31.118 31.823 0.172 0.000 0.648 173 V HN 0.529 nan 8.190 nan 0.000 0.447 174 M N 0.144 119.795 119.600 0.085 0.000 2.159 174 M HA -0.139 4.341 4.480 0.000 0.000 0.263 174 M C 2.053 178.386 176.300 0.056 0.000 1.063 174 M CA 1.584 56.939 55.300 0.092 0.000 1.110 174 M CB -0.807 31.845 32.600 0.087 0.000 1.374 174 M HN 0.374 nan 8.290 nan 0.000 0.411 175 N N 0.722 119.435 118.700 0.022 0.000 2.120 175 N HA -0.181 4.559 4.740 0.000 0.000 0.188 175 N C 1.667 177.097 175.510 -0.133 0.000 1.024 175 N CA 1.533 54.563 53.050 -0.033 0.000 0.852 175 N CB -0.412 38.058 38.487 -0.029 0.000 1.003 175 N HN 0.413 nan 8.380 nan 0.000 0.424 176 E N -0.078 119.966 120.200 -0.260 0.000 2.028 176 E HA -0.066 4.284 4.350 0.000 0.000 0.191 176 E C -0.170 176.054 176.600 -0.626 0.000 0.988 176 E CA 0.909 56.929 56.400 -0.633 0.000 0.799 176 E CB 0.145 29.119 29.700 -1.210 0.000 0.755 176 E HN 0.291 nan 8.360 nan 0.000 0.447 177 W N 1.300 122.602 121.300 0.004 0.000 2.466 177 W HA 0.349 5.009 4.660 0.000 0.000 0.303 177 W C -2.461 174.062 176.519 0.006 0.000 0.999 177 W CA -2.482 54.865 57.345 0.003 0.000 1.437 177 W CB 0.542 30.004 29.460 0.004 0.000 1.274 177 W HN -0.035 nan 8.180 nan 0.000 0.417 178 P HA 0.069 nan 4.420 nan 0.000 0.265 178 P C 1.043 178.414 177.300 0.117 0.000 1.193 178 P CA 1.732 64.901 63.100 0.116 0.000 0.765 178 P CB 0.735 32.480 31.700 0.074 0.000 0.823 179 G N 1.556 110.410 108.800 0.089 0.000 2.241 179 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 179 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 179 G C -0.006 174.932 174.900 0.064 0.000 0.998 179 G CA -0.270 44.871 45.100 0.068 0.000 0.621 179 G HN 0.485 nan 8.290 nan 0.000 0.519 180 I N 1.087 121.713 120.570 0.093 0.000 2.530 180 I HA 0.748 4.918 4.170 0.000 0.000 0.297 180 I C 0.171 176.338 176.117 0.084 0.000 1.011 180 I CA -0.995 60.349 61.300 0.074 0.000 1.107 180 I CB 1.749 39.790 38.000 0.068 0.000 1.285 180 I HN -0.000 nan 8.210 nan 0.000 0.436 181 R N 3.614 124.136 120.500 0.038 0.000 2.873 181 R HA 0.535 4.875 4.340 0.000 0.000 0.264 181 R C -1.103 175.190 176.300 -0.011 0.000 1.026 181 R CA -1.305 54.805 56.100 0.016 0.000 1.002 181 R CB 1.324 31.622 30.300 -0.004 0.000 1.174 181 R HN 0.440 nan 8.270 nan 0.000 0.488 182 L N 1.966 123.167 121.223 -0.038 0.000 2.499 182 L HA 0.143 4.483 4.340 0.000 0.000 0.273 182 L C -0.703 176.079 176.870 -0.146 0.000 1.195 182 L CA 0.141 54.928 54.840 -0.087 0.000 0.882 182 L CB 0.061 42.057 42.059 -0.105 0.000 1.133 182 L HN 0.441 nan 8.230 nan 0.000 0.483 183 L N 6.269 127.386 121.223 -0.176 0.000 2.322 183 L HA 0.569 4.910 4.340 0.000 0.000 0.281 183 L C -0.915 175.776 176.870 -0.299 0.000 1.014 183 L CA -0.266 54.447 54.840 -0.211 0.000 0.815 183 L CB 1.798 43.773 42.059 -0.140 0.000 1.247 183 L HN 0.387 nan 8.230 nan 0.000 0.421 184 V N 4.519 124.170 119.914 -0.439 0.000 2.350 184 V HA 0.277 4.397 4.120 0.000 0.000 0.276 184 V C 1.132 177.081 176.094 -0.242 0.000 1.028 184 V CA 0.283 62.316 62.300 -0.446 0.000 0.860 184 V CB 0.959 32.288 31.823 -0.824 0.000 0.990 184 V HN 0.971 nan 8.190 nan 0.000 0.453 185 T N 0.837 115.291 114.554 -0.168 0.000 3.057 185 T HA 0.202 4.553 4.350 0.000 0.000 0.254 185 T C 0.380 175.040 174.700 -0.067 0.000 1.094 185 T CA 0.267 62.307 62.100 -0.100 0.000 1.088 185 T CB 0.291 69.089 68.868 -0.115 0.000 0.934 185 T HN 0.587 nan 8.240 nan 0.000 0.497 186 E N 0.223 120.392 120.200 -0.053 0.000 2.537 186 E HA 0.440 4.790 4.350 0.000 0.000 0.301 186 E C -0.177 176.491 176.600 0.114 0.000 0.990 186 E CA -0.003 56.395 56.400 -0.003 0.000 0.828 186 E CB 1.053 30.672 29.700 -0.134 0.000 1.243 186 E HN 0.142 nan 8.360 nan 0.000 0.414 187 S N 2.896 118.721 115.700 0.208 0.000 3.657 187 S HA 0.378 4.848 4.470 0.000 0.000 0.183 187 S C -0.289 174.534 174.600 0.372 0.000 0.995 187 S CA -0.488 57.886 58.200 0.289 0.000 1.333 187 S CB -0.411 62.964 63.200 0.290 0.000 1.197 187 S HN 0.536 nan 8.310 nan 0.000 0.856 188 W N 3.513 124.907 121.300 0.156 0.000 2.303 188 W HA 0.558 5.218 4.660 0.000 0.000 0.318 188 W C -0.954 175.656 176.519 0.151 0.000 1.362 188 W CA 0.231 57.668 57.345 0.153 0.000 1.234 188 W CB 0.343 29.871 29.460 0.114 0.000 1.248 188 W HN 0.532 nan 8.180 nan 0.000 0.546 189 D N 4.251 124.377 120.400 -0.456 0.000 2.502 189 D HA 0.129 4.769 4.640 0.000 0.000 0.249 189 D C 0.494 176.209 176.300 -0.975 0.000 1.092 189 D CA -0.359 53.332 54.000 -0.515 0.000 0.839 189 D CB 1.429 42.264 40.800 0.058 0.000 1.264 189 D HN 0.655 nan 8.370 nan 0.000 0.511 190 E N 1.479 121.016 120.200 -1.104 0.000 2.489 190 E HA 0.119 4.469 4.350 0.000 0.000 0.204 190 E C -0.052 176.135 176.600 -0.687 0.000 1.006 190 E CA -0.176 55.665 56.400 -0.931 0.000 0.936 190 E CB 0.518 29.743 29.700 -0.792 0.000 1.002 190 E HN 0.188 nan 8.360 nan 0.000 0.488 191 D N 0.909 121.024 120.400 -0.475 0.000 2.615 191 D HA 0.055 4.695 4.640 0.000 0.000 0.236 191 D C -0.835 175.541 176.300 0.126 0.000 1.233 191 D CA -0.410 53.504 54.000 -0.144 0.000 0.829 191 D CB -0.074 40.704 40.800 -0.037 0.000 1.024 191 D HN 0.087 nan 8.370 nan 0.000 0.490 192 Y N 0.210 120.473 120.300 -0.061 0.000 2.986 192 Y HA -0.269 4.281 4.550 0.000 0.000 0.200 192 Y C 0.752 176.764 175.900 0.185 0.000 1.324 192 Y CA 0.357 58.463 58.100 0.010 0.000 0.825 192 Y CB -2.209 36.179 38.460 -0.119 0.000 1.251 192 Y HN 0.291 nan 8.280 nan 0.000 0.413 193 H N -0.963 118.139 119.070 0.053 0.000 2.549 193 H HA 0.239 4.795 4.556 0.000 0.000 0.279 193 H C 0.666 175.696 175.328 -0.497 0.000 1.018 193 H CA 0.251 56.132 56.048 -0.278 0.000 1.175 193 H CB 0.313 29.784 29.762 -0.486 0.000 1.485 193 H HN 0.599 nan 8.280 nan 0.000 0.543 194 H N -1.047 118.229 119.070 0.343 0.000 2.750 194 H HA 0.399 4.955 4.556 0.000 0.000 0.239 194 H C 0.952 176.404 175.328 0.207 0.000 1.210 194 H CA 0.243 56.402 56.048 0.184 0.000 0.936 194 H CB 0.507 30.288 29.762 0.032 0.000 2.074 194 H HN 0.446 nan 8.280 nan 0.000 0.622 195 G N 1.543 110.539 108.800 0.328 0.000 2.632 195 G HA2 -0.285 3.675 3.960 0.000 0.000 0.224 195 G HA3 -0.285 3.675 3.960 0.000 0.000 0.224 195 G C 0.659 175.779 174.900 0.367 0.000 1.341 195 G CA -0.245 45.011 45.100 0.260 0.000 0.880 195 G HN 0.252 nan 8.290 nan 0.000 0.566 196 Q N 0.367 120.310 119.800 0.239 0.000 2.245 196 Q HA 0.079 4.419 4.340 0.000 0.000 0.201 196 Q C 0.581 176.765 176.000 0.307 0.000 0.955 196 Q CA 1.341 57.283 55.803 0.231 0.000 0.870 196 Q CB 0.237 29.038 28.738 0.106 0.000 0.945 196 Q HN 0.624 nan 8.270 nan 0.000 0.461 197 E N 0.336 120.676 120.200 0.234 0.000 2.216 197 E HA 0.450 4.800 4.350 0.000 0.000 0.260 197 E C -1.232 175.398 176.600 0.050 0.000 0.880 197 E CA -0.257 56.227 56.400 0.141 0.000 0.765 197 E CB 2.080 31.810 29.700 0.050 0.000 1.174 197 E HN -0.148 nan 8.360 nan 0.000 0.417 198 S N 2.648 118.280 115.700 -0.112 0.000 2.541 198 S HA 0.399 4.869 4.470 0.000 0.000 0.271 198 S C 0.497 174.989 174.600 -0.181 0.000 1.133 198 S CA -0.540 57.475 58.200 -0.309 0.000 0.876 198 S CB 0.904 63.542 63.200 -0.936 0.000 1.105 198 S HN 0.524 nan 8.310 nan 0.000 0.470 199 L N 3.438 124.633 121.223 -0.047 0.000 2.509 199 L HA 0.104 4.444 4.340 0.000 0.000 0.222 199 L C 1.879 178.701 176.870 -0.079 0.000 1.123 199 L CA 0.293 55.133 54.840 -0.001 0.000 0.856 199 L CB -0.321 41.784 42.059 0.078 0.000 0.985 199 L HN 0.784 nan 8.230 nan 0.000 0.456 200 H N -0.509 118.467 119.070 -0.156 0.000 2.387 200 H HA -0.170 4.386 4.556 0.000 0.000 0.299 200 H C 1.652 177.023 175.328 0.071 0.000 1.099 200 H CA 1.503 57.465 56.048 -0.142 0.000 1.315 200 H CB -0.070 29.432 29.762 -0.434 0.000 1.380 200 H HN 0.305 nan 8.280 nan 0.000 0.513 201 Y N 1.230 121.618 120.300 0.146 0.000 2.680 201 Y HA -0.066 4.484 4.550 0.000 0.000 0.303 201 Y C 1.178 177.263 175.900 0.308 0.000 1.166 201 Y CA 0.674 58.816 58.100 0.070 0.000 1.344 201 Y CB -0.306 38.181 38.460 0.046 0.000 1.002 201 Y HN 0.523 nan 8.280 nan 0.000 0.537 202 E N -2.446 118.039 120.200 0.476 0.000 2.945 202 E HA 0.339 4.689 4.350 0.000 0.000 0.196 202 E C 1.089 177.868 176.600 0.299 0.000 0.965 202 E CA 0.102 56.743 56.400 0.402 0.000 1.270 202 E CB 0.113 29.957 29.700 0.240 0.000 1.045 202 E HN 0.094 nan 8.360 nan 0.000 0.474 203 G N 2.023 111.067 108.800 0.406 0.000 2.341 203 G HA2 -0.358 3.602 3.960 0.000 0.000 0.292 203 G HA3 -0.358 3.602 3.960 0.000 0.000 0.292 203 G C 0.697 175.660 174.900 0.105 0.000 1.021 203 G CA 0.867 46.114 45.100 0.244 0.000 0.905 203 G HN 0.359 nan 8.290 nan 0.000 0.508 204 R N -0.764 119.775 120.500 0.066 0.000 2.373 204 R HA 0.508 4.848 4.340 0.000 0.000 0.221 204 R C 1.222 177.482 176.300 -0.065 0.000 0.893 204 R CA 0.709 56.824 56.100 0.025 0.000 1.049 204 R CB 0.648 30.977 30.300 0.048 0.000 1.119 204 R HN 0.545 nan 8.270 nan 0.000 0.535 205 A N 0.762 123.450 122.820 -0.219 0.000 2.355 205 A HA 0.636 4.956 4.320 0.000 0.000 0.324 205 A C -1.159 176.083 177.584 -0.570 0.000 1.117 205 A CA -0.522 51.164 52.037 -0.586 0.000 0.785 205 A CB 1.885 20.333 19.000 -0.921 0.000 1.254 205 A HN -0.005 nan 8.150 nan 0.000 0.453 206 V N 1.272 120.810 119.914 -0.626 0.000 2.789 206 V HA 0.739 4.859 4.120 0.000 0.000 0.311 206 V C -0.550 175.334 176.094 -0.349 0.000 1.073 206 V CA -0.133 61.970 62.300 -0.328 0.000 0.921 206 V CB 2.334 34.001 31.823 -0.261 0.000 1.009 206 V HN 0.930 nan 8.190 nan 0.000 0.426 207 T N 7.786 122.287 114.554 -0.089 0.000 2.758 207 T HA 0.658 5.008 4.350 0.000 0.000 0.285 207 T C -0.285 174.288 174.700 -0.211 0.000 0.981 207 T CA -0.055 61.962 62.100 -0.137 0.000 0.965 207 T CB 0.511 69.259 68.868 -0.200 0.000 0.927 207 T HN 0.767 nan 8.240 nan 0.000 0.448 208 I N 0.765 121.187 120.570 -0.246 0.000 2.957 208 I HA 1.040 5.210 4.170 0.000 0.000 0.310 208 I C -0.460 175.425 176.117 -0.387 0.000 1.063 208 I CA -1.338 59.782 61.300 -0.301 0.000 1.033 208 I CB 2.116 39.915 38.000 -0.334 0.000 1.230 208 I HN 0.661 nan 8.210 nan 0.000 0.447 209 A N 1.354 123.934 122.820 -0.399 0.000 2.581 209 A HA 0.765 5.085 4.320 0.000 0.000 0.290 209 A C -0.397 177.010 177.584 -0.295 0.000 1.119 209 A CA -0.264 51.432 52.037 -0.569 0.000 0.670 209 A CB 1.033 19.798 19.000 -0.391 0.000 1.280 209 A HN 0.929 nan 8.150 nan 0.000 0.425 210 T N -0.903 113.555 114.554 -0.160 0.000 2.849 210 T HA 0.440 4.790 4.350 0.000 0.000 0.284 210 T C 1.332 175.993 174.700 -0.065 0.000 1.004 210 T CA 0.292 62.325 62.100 -0.112 0.000 1.021 210 T CB 0.960 69.682 68.868 -0.243 0.000 1.013 210 T HN 1.567 nan 8.240 nan 0.000 0.527 211 S N -0.016 115.647 115.700 -0.061 0.000 2.453 211 S HA -0.111 4.359 4.470 0.000 0.000 0.231 211 S C 1.206 175.790 174.600 -0.026 0.000 1.005 211 S CA 0.759 58.936 58.200 -0.038 0.000 0.949 211 S CB -0.623 62.564 63.200 -0.022 0.000 0.774 211 S HN 0.890 nan 8.310 nan 0.000 0.510 212 D N 0.894 121.268 120.400 -0.044 0.000 2.340 212 D HA -0.001 4.639 4.640 0.000 0.000 0.220 212 D C 0.465 176.747 176.300 -0.029 0.000 1.039 212 D CA -0.152 53.822 54.000 -0.044 0.000 0.866 212 D CB -0.566 40.188 40.800 -0.076 0.000 0.913 212 D HN 0.173 nan 8.370 nan 0.000 0.523 213 R N 0.443 120.952 120.500 0.016 0.000 3.502 213 R HA -0.204 4.136 4.340 0.000 0.000 0.266 213 R C -0.674 175.598 176.300 -0.046 0.000 1.077 213 R CA 0.889 57.044 56.100 0.092 0.000 0.718 213 R CB -2.977 27.369 30.300 0.077 0.000 1.120 213 R HN 0.349 nan 8.270 nan 0.000 0.457 214 D N 1.581 121.889 120.400 -0.152 0.000 2.383 214 D HA 0.052 4.692 4.640 0.000 0.000 0.245 214 D C 1.459 177.378 176.300 -0.636 0.000 1.263 214 D CA -0.060 53.760 54.000 -0.300 0.000 0.936 214 D CB 0.698 41.326 40.800 -0.287 0.000 1.053 214 D HN 0.101 nan 8.370 nan 0.000 0.507 215 Q N 1.859 121.243 119.800 -0.693 0.000 2.248 215 Q HA -0.191 4.149 4.340 0.000 0.000 0.208 215 Q C 1.753 177.309 176.000 -0.739 0.000 0.984 215 Q CA 1.398 56.596 55.803 -1.008 0.000 0.875 215 Q CB -0.378 28.108 28.738 -0.419 0.000 0.910 215 Q HN 0.624 nan 8.270 nan 0.000 0.433 216 S N 0.167 115.610 115.700 -0.429 0.000 2.481 216 S HA -0.034 4.436 4.470 0.000 0.000 0.231 216 S C 1.575 176.083 174.600 -0.155 0.000 0.996 216 S CA 0.535 58.610 58.200 -0.208 0.000 0.942 216 S CB 0.031 63.153 63.200 -0.130 0.000 0.768 216 S HN 0.288 nan 8.310 nan 0.000 0.520 217 K N -0.478 119.740 120.400 -0.305 0.000 2.426 217 K HA 0.150 4.470 4.320 0.000 0.000 0.193 217 K C 0.916 177.551 176.600 0.058 0.000 1.028 217 K CA 0.218 56.397 56.287 -0.180 0.000 1.047 217 K CB -0.074 31.994 32.500 -0.720 0.000 0.821 217 K HN 0.373 nan 8.250 nan 0.000 0.513 218 Y N 0.490 120.706 120.300 -0.141 0.000 2.337 218 Y HA 0.019 4.569 4.550 0.000 0.000 0.293 218 Y C 2.473 178.148 175.900 -0.374 0.000 1.123 218 Y CA 0.444 58.377 58.100 -0.278 0.000 1.201 218 Y CB -1.157 37.080 38.460 -0.372 0.000 1.011 218 Y HN 0.081 nan 8.280 nan 0.000 0.545 219 G N -0.100 108.690 108.800 -0.017 0.000 2.440 219 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 219 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 219 G C 1.736 176.708 174.900 0.120 0.000 1.154 219 G CA 1.370 46.535 45.100 0.109 0.000 0.767 219 G HN 0.311 nan 8.290 nan 0.000 0.552 220 M N -0.007 119.713 119.600 0.201 0.000 2.193 220 M HA 0.233 4.713 4.480 0.000 0.000 0.265 220 M C 2.191 178.642 176.300 0.252 0.000 1.071 220 M CA 0.872 56.318 55.300 0.244 0.000 1.140 220 M CB -0.648 32.138 32.600 0.310 0.000 1.369 220 M HN 0.140 nan 8.290 nan 0.000 0.423 221 L N 0.841 122.264 121.223 0.334 0.000 2.021 221 L HA -0.147 4.193 4.340 0.000 0.000 0.215 221 L C 2.298 179.190 176.870 0.038 0.000 1.074 221 L CA 2.533 57.509 54.840 0.227 0.000 0.760 221 L CB -1.367 40.747 42.059 0.090 0.000 0.889 221 L HN 0.375 nan 8.230 nan 0.000 0.433 222 A N -0.599 122.182 122.820 -0.065 0.000 1.933 222 A HA -0.251 4.069 4.320 0.000 0.000 0.218 222 A C 2.388 179.956 177.584 -0.027 0.000 1.175 222 A CA 1.790 53.753 52.037 -0.123 0.000 0.628 222 A CB -0.627 18.245 19.000 -0.213 0.000 0.814 222 A HN 0.538 nan 8.150 nan 0.000 0.444 223 R N 0.421 120.948 120.500 0.045 0.000 2.066 223 R HA 0.001 4.341 4.340 0.000 0.000 0.232 223 R C 1.726 178.078 176.300 0.086 0.000 1.131 223 R CA 1.821 57.970 56.100 0.082 0.000 0.955 223 R CB -1.098 29.308 30.300 0.177 0.000 0.851 223 R HN 0.469 nan 8.270 nan 0.000 0.432 224 L N 0.224 121.506 121.223 0.098 0.000 2.191 224 L HA -0.032 4.309 4.340 0.000 0.000 0.212 224 L C 2.517 179.449 176.870 0.104 0.000 1.103 224 L CA 1.288 56.184 54.840 0.093 0.000 0.769 224 L CB -0.669 41.441 42.059 0.085 0.000 0.908 224 L HN 0.319 nan 8.230 nan 0.000 0.438 225 A N -0.188 122.684 122.820 0.087 0.000 1.929 225 A HA -0.088 4.232 4.320 0.000 0.000 0.216 225 A C 2.373 180.095 177.584 0.230 0.000 1.176 225 A CA 1.344 53.484 52.037 0.171 0.000 0.628 225 A CB -0.687 18.274 19.000 -0.064 0.000 0.816 225 A HN 0.150 nan 8.150 nan 0.000 0.444 226 V N 0.681 120.658 119.914 0.104 0.000 2.252 226 V HA -0.268 3.852 4.120 0.000 0.000 0.249 226 V C 2.579 178.718 176.094 0.075 0.000 1.056 226 V CA 2.299 64.646 62.300 0.080 0.000 1.022 226 V CB -0.767 31.070 31.823 0.023 0.000 0.641 226 V HN 0.542 nan 8.190 nan 0.000 0.445 227 E N 0.455 120.695 120.200 0.066 0.000 2.106 227 E HA -0.144 4.206 4.350 0.000 0.000 0.192 227 E C 2.327 178.957 176.600 0.050 0.000 0.984 227 E CA 1.420 57.850 56.400 0.050 0.000 0.806 227 E CB -0.712 29.021 29.700 0.056 0.000 0.750 227 E HN 0.582 nan 8.360 nan 0.000 0.458 228 A N 0.369 123.238 122.820 0.081 0.000 2.131 228 A HA 0.007 4.327 4.320 0.000 0.000 0.220 228 A C 1.793 179.347 177.584 -0.049 0.000 1.158 228 A CA 1.755 53.821 52.037 0.049 0.000 0.665 228 A CB -0.516 18.564 19.000 0.132 0.000 0.795 228 A HN 0.363 nan 8.150 nan 0.000 0.460 229 G N -2.979 105.813 108.800 -0.012 0.000 2.134 229 G HA2 -0.189 3.771 3.960 0.000 0.000 0.209 229 G HA3 -0.189 3.771 3.960 0.000 0.000 0.209 229 G C -0.068 174.772 174.900 -0.101 0.000 0.993 229 G CA -0.185 44.879 45.100 -0.059 0.000 0.669 229 G HN 0.292 nan 8.290 nan 0.000 0.519 230 F N 1.833 121.780 119.950 -0.006 0.000 2.578 230 F HA 0.214 4.741 4.527 0.000 0.000 0.376 230 F C 1.694 177.511 175.800 0.028 0.000 1.085 230 F CA 0.470 58.467 58.000 -0.005 0.000 1.260 230 F CB 0.625 39.605 39.000 -0.034 0.000 1.095 230 F HN 0.098 nan 8.300 nan 0.000 0.573 231 D N 1.954 122.486 120.400 0.220 0.000 2.264 231 D HA -0.169 4.471 4.640 0.000 0.000 0.208 231 D C -0.142 176.343 176.300 0.308 0.000 0.966 231 D CA 1.303 55.419 54.000 0.194 0.000 0.864 231 D CB 0.159 41.043 40.800 0.139 0.000 0.933 231 D HN 0.466 nan 8.370 nan 0.000 0.499 232 W N 0.654 122.008 121.300 0.090 0.000 3.211 232 W HA 0.327 4.987 4.660 0.000 0.000 0.335 232 W C -1.713 174.839 176.519 0.055 0.000 1.113 232 W CA -0.634 56.746 57.345 0.059 0.000 1.235 232 W CB 1.217 30.698 29.460 0.035 0.000 1.365 232 W HN -0.476 nan 8.180 nan 0.000 0.476 233 V N 4.759 124.462 119.914 -0.351 0.000 2.444 233 V HA 0.592 4.712 4.120 0.000 0.000 0.294 233 V C -0.522 175.162 176.094 -0.684 0.000 1.022 233 V CA -0.838 61.229 62.300 -0.389 0.000 0.850 233 V CB 1.491 33.185 31.823 -0.216 0.000 0.992 233 V HN 0.431 nan 8.190 nan 0.000 0.426 234 S N 3.735 119.106 115.700 -0.547 0.000 2.605 234 S HA 0.435 4.905 4.470 0.000 0.000 0.308 234 S C -0.782 173.747 174.600 -0.118 0.000 1.113 234 S CA -0.437 57.454 58.200 -0.515 0.000 1.049 234 S CB 0.689 63.464 63.200 -0.707 0.000 1.001 234 S HN 0.644 nan 8.310 nan 0.000 0.480 235 Y N 5.937 126.123 120.300 -0.189 0.000 2.889 235 Y HA 0.215 4.765 4.550 0.000 0.000 0.367 235 Y C 1.202 177.052 175.900 -0.084 0.000 1.197 235 Y CA -0.350 57.692 58.100 -0.097 0.000 1.993 235 Y CB -0.638 37.782 38.460 -0.066 0.000 2.112 235 Y HN 0.576 nan 8.280 nan 0.000 0.413 236 V N 1.283 121.290 119.914 0.154 0.000 2.490 236 V HA -0.088 4.032 4.120 0.000 0.000 0.250 236 V C 0.842 176.944 176.094 0.014 0.000 1.061 236 V CA 1.855 64.187 62.300 0.054 0.000 1.064 236 V CB 0.013 31.867 31.823 0.052 0.000 0.670 236 V HN 0.555 nan 8.190 nan 0.000 0.461 237 S N -2.269 113.449 115.700 0.029 0.000 2.579 237 S HA 0.437 4.907 4.470 0.000 0.000 0.272 237 S C 0.550 175.235 174.600 0.142 0.000 1.141 237 S CA -0.808 57.356 58.200 -0.060 0.000 0.843 237 S CB 1.618 64.594 63.200 -0.374 0.000 1.122 237 S HN 0.244 nan 8.310 nan 0.000 0.468 238 R N 1.424 121.987 120.500 0.104 0.000 2.189 238 R HA 0.042 4.382 4.340 0.000 0.000 0.223 238 R C 1.790 178.223 176.300 0.223 0.000 1.092 238 R CA 0.919 57.134 56.100 0.192 0.000 0.989 238 R CB -0.299 30.032 30.300 0.051 0.000 0.876 238 R HN 0.564 nan 8.270 nan 0.000 0.457 239 R N -0.125 120.421 120.500 0.077 0.000 2.090 239 R HA -0.032 4.308 4.340 0.000 0.000 0.228 239 R C 0.640 177.055 176.300 0.192 0.000 1.110 239 R CA 1.228 57.399 56.100 0.117 0.000 0.973 239 R CB 0.095 30.414 30.300 0.032 0.000 0.869 239 R HN 0.447 nan 8.270 nan 0.000 0.440 240 H N -2.477 116.653 119.070 0.100 0.000 3.042 240 H HA 0.214 4.770 4.556 0.000 0.000 0.346 240 H C -1.035 174.192 175.328 -0.169 0.000 1.294 240 H CA -1.058 54.885 56.048 -0.175 0.000 1.141 240 H CB 0.850 30.553 29.762 -0.099 0.000 1.872 240 H HN -0.222 nan 8.280 nan 0.000 0.541 241 I N 1.822 122.267 120.570 -0.209 0.000 2.532 241 I HA 0.157 4.327 4.170 0.000 0.000 0.292 241 I C -0.232 175.891 176.117 0.010 0.000 1.014 241 I CA -0.404 60.796 61.300 -0.167 0.000 1.340 241 I CB 0.551 38.344 38.000 -0.346 0.000 1.422 241 I HN 0.615 nan 8.210 nan 0.000 0.528 242 Y N 5.087 125.334 120.300 -0.089 0.000 2.341 242 Y HA 0.505 5.055 4.550 0.000 0.000 0.338 242 Y C -0.694 175.082 175.900 -0.207 0.000 0.965 242 Y CA -0.510 57.538 58.100 -0.086 0.000 1.108 242 Y CB 1.352 39.845 38.460 0.056 0.000 1.180 242 Y HN 0.594 nan 8.280 nan 0.000 0.458 243 C N 4.010 122.893 119.300 -0.695 0.000 2.561 243 C HA 0.861 5.321 4.460 0.000 0.000 0.319 243 C C -0.490 174.120 174.990 -0.633 0.000 1.198 243 C CA -0.809 57.829 59.018 -0.634 0.000 1.665 243 C CB 0.811 27.890 27.740 -1.101 0.000 2.258 243 C HN 0.901 nan 8.230 nan 0.000 0.493 244 S N 0.594 116.215 115.700 -0.132 0.000 2.595 244 S HA 0.902 5.372 4.470 0.000 0.000 0.281 244 S C -0.748 173.979 174.600 0.212 0.000 1.117 244 S CA -0.601 57.599 58.200 0.000 0.000 0.873 244 S CB 1.204 64.454 63.200 0.082 0.000 1.108 244 S HN 1.447 nan 8.310 nan 0.000 0.477 245 V N -1.165 118.840 119.914 0.153 0.000 3.019 245 V HA 0.665 4.785 4.120 0.000 0.000 0.317 245 V C -0.272 175.871 176.094 0.082 0.000 1.094 245 V CA -1.357 61.017 62.300 0.124 0.000 1.000 245 V CB 0.892 32.754 31.823 0.064 0.000 1.060 245 V HN 1.003 nan 8.190 nan 0.000 0.443 246 K N 1.782 122.217 120.400 0.059 0.000 2.440 246 K HA 0.247 4.567 4.320 0.000 0.000 0.270 246 K C 0.680 177.299 176.600 0.031 0.000 0.980 246 K CA 0.453 56.766 56.287 0.043 0.000 0.953 246 K CB 0.389 32.906 32.500 0.028 0.000 0.925 246 K HN 1.043 nan 8.250 nan 0.000 0.497 247 S N 1.510 117.229 115.700 0.031 0.000 2.579 247 S HA 0.040 4.510 4.470 0.000 0.000 0.275 247 S C 0.041 174.645 174.600 0.007 0.000 1.345 247 S CA -0.894 57.319 58.200 0.022 0.000 1.031 247 S CB 0.638 63.854 63.200 0.026 0.000 0.892 247 S HN 0.374 nan 8.310 nan 0.000 0.529 248 D N 0.000 120.398 120.400 -0.003 0.000 6.856 248 D HA 0.000 4.640 4.640 0.000 0.000 0.175 248 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 248 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683