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 1sv0_1_D DATA FIRST_RESID 95 DATA SEQUENCE LGSDGLPLDP RDWTRADVWK WLINMAVSEG LEVTAELPQK FPMNGKALCL DATA SEQUENCE MSLDMYLCRV PVGGKMLYRD FRVRLARAMS R 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 95 L HA 0.000 nan 4.340 nan 0.000 0.249 95 L C 0.000 176.898 176.870 0.047 0.000 1.165 95 L CA 0.000 54.861 54.840 0.036 0.000 0.813 95 L CB 0.000 42.085 42.059 0.044 0.000 0.961 96 G N 0.738 109.567 108.800 0.048 0.000 3.307 96 G HA2 -0.133 3.830 3.960 0.004 0.000 0.686 96 G HA3 -0.133 3.830 3.960 0.004 0.000 0.686 96 G C 0.408 175.333 174.900 0.042 0.000 0.983 96 G CA 0.187 45.322 45.100 0.058 0.000 0.804 96 G HN 0.932 nan 8.290 nan 0.000 0.531 97 S N 0.924 116.649 115.700 0.042 0.000 2.399 97 S HA -0.138 4.334 4.470 0.004 0.000 0.231 97 S C 1.974 176.594 174.600 0.033 0.000 1.022 97 S CA 2.138 60.357 58.200 0.033 0.000 0.983 97 S CB -0.127 63.093 63.200 0.032 0.000 0.803 97 S HN 1.028 nan 8.310 nan 0.000 0.480 98 D N -0.540 119.886 120.400 0.044 0.000 2.349 98 D HA 0.224 4.867 4.640 0.004 0.000 0.224 98 D C 1.367 177.678 176.300 0.018 0.000 1.029 98 D CA 0.823 54.846 54.000 0.038 0.000 0.879 98 D CB -0.784 40.054 40.800 0.064 0.000 0.906 98 D HN 0.544 nan 8.370 nan 0.000 0.528 99 G N -0.187 108.622 108.800 0.016 0.000 2.175 99 G HA2 -0.239 3.723 3.960 0.004 0.000 0.244 99 G HA3 -0.239 3.723 3.960 0.004 0.000 0.244 99 G C -0.038 174.849 174.900 -0.022 0.000 0.982 99 G CA 0.224 45.323 45.100 -0.002 0.000 0.641 99 G HN 0.398 nan 8.290 nan 0.000 0.527 100 L N 1.847 123.060 121.223 -0.017 0.000 2.322 100 L HA 0.492 4.835 4.340 0.004 0.000 0.279 100 L C -1.760 175.169 176.870 0.098 0.000 1.036 100 L CA -2.487 52.314 54.840 -0.065 0.000 0.807 100 L CB 1.594 43.532 42.059 -0.201 0.000 1.226 100 L HN -0.129 nan 8.230 nan 0.000 0.433 101 P HA 0.011 nan 4.420 nan 0.000 0.266 101 P C 0.782 178.269 177.300 0.311 0.000 1.195 101 P CA -0.008 63.231 63.100 0.232 0.000 0.768 101 P CB 0.874 32.730 31.700 0.260 0.000 0.838 102 L N 0.437 121.743 121.223 0.139 0.000 2.083 102 L HA -0.106 4.236 4.340 0.004 0.000 0.209 102 L C 1.298 178.141 176.870 -0.044 0.000 1.083 102 L CA 1.404 56.283 54.840 0.065 0.000 0.752 102 L CB -0.494 41.574 42.059 0.015 0.000 0.899 102 L HN 0.403 nan 8.230 nan 0.000 0.433 103 D N -0.382 119.973 120.400 -0.075 0.000 2.380 103 D HA 0.131 4.773 4.640 0.004 0.000 0.230 103 D C -1.743 174.282 176.300 -0.458 0.000 1.154 103 D CA -2.252 51.608 54.000 -0.234 0.000 0.859 103 D CB 1.668 42.380 40.800 -0.146 0.000 1.045 103 D HN -0.139 nan 8.370 nan 0.000 0.495 104 P HA -0.110 nan 4.420 nan 0.000 0.218 104 P C 1.094 177.932 177.300 -0.769 0.000 1.146 104 P CA 0.967 63.018 63.100 -1.747 0.000 0.813 104 P CB 0.268 30.796 31.700 -1.954 0.000 0.778 105 R N -0.536 119.713 120.500 -0.418 0.000 2.152 105 R HA -0.094 4.248 4.340 0.004 0.000 0.232 105 R C 1.075 177.346 176.300 -0.049 0.000 1.117 105 R CA 1.178 57.182 56.100 -0.161 0.000 0.981 105 R CB -0.549 29.672 30.300 -0.132 0.000 0.870 105 R HN 0.282 nan 8.270 nan 0.000 0.451 106 D N -1.046 119.337 120.400 -0.028 0.000 2.339 106 D HA -0.049 4.594 4.640 0.004 0.000 0.217 106 D C -0.140 176.293 176.300 0.222 0.000 1.050 106 D CA 0.231 54.279 54.000 0.079 0.000 0.856 106 D CB 0.043 40.887 40.800 0.072 0.000 0.922 106 D HN 0.053 nan 8.370 nan 0.000 0.518 107 W N 3.087 124.379 121.300 -0.013 0.000 2.264 107 W HA 0.070 4.734 4.660 0.007 0.000 0.331 107 W C 1.422 177.935 176.519 -0.010 0.000 1.364 107 W CA -0.721 56.621 57.345 -0.005 0.000 1.253 107 W CB -0.225 29.243 29.460 0.013 0.000 1.215 107 W HN -0.199 nan 8.180 nan 0.000 0.561 108 T N -0.115 114.526 114.554 0.145 0.000 2.849 108 T HA 0.310 4.663 4.350 0.004 0.000 0.276 108 T C 1.324 176.014 174.700 -0.017 0.000 0.971 108 T CA -0.653 61.468 62.100 0.035 0.000 0.949 108 T CB 1.246 70.098 68.868 -0.027 0.000 1.093 108 T HN 0.504 nan 8.240 nan 0.000 0.545 109 R N -0.111 120.316 120.500 -0.122 0.000 2.096 109 R HA -0.022 4.321 4.340 0.004 0.000 0.235 109 R C 2.490 178.537 176.300 -0.422 0.000 1.127 109 R CA 1.365 57.298 56.100 -0.278 0.000 0.968 109 R CB -1.015 29.027 30.300 -0.430 0.000 0.861 109 R HN 0.793 nan 8.270 nan 0.000 0.440 110 A N 1.131 123.757 122.820 -0.324 0.000 1.902 110 A HA -0.188 4.135 4.320 0.004 0.000 0.217 110 A C 1.603 179.126 177.584 -0.102 0.000 1.181 110 A CA 1.853 53.758 52.037 -0.221 0.000 0.623 110 A CB -0.472 18.445 19.000 -0.140 0.000 0.818 110 A HN 0.390 nan 8.150 nan 0.000 0.443 111 D N -0.241 120.073 120.400 -0.143 0.000 2.097 111 D HA -0.104 4.538 4.640 0.004 0.000 0.195 111 D C 2.110 178.258 176.300 -0.253 0.000 0.989 111 D CA 1.438 55.269 54.000 -0.280 0.000 0.827 111 D CB -0.525 40.016 40.800 -0.432 0.000 0.966 111 D HN 0.205 nan 8.370 nan 0.000 0.456 112 V N 0.541 120.443 119.914 -0.019 0.000 2.287 112 V HA -0.239 3.883 4.120 0.004 0.000 0.248 112 V C 2.256 178.617 176.094 0.445 0.000 1.053 112 V CA 1.391 63.858 62.300 0.278 0.000 1.027 112 V CB -0.526 31.508 31.823 0.350 0.000 0.646 112 V HN 0.245 nan 8.190 nan 0.000 0.447 113 W N 0.609 121.956 121.300 0.078 0.000 2.363 113 W HA -0.096 4.566 4.660 0.003 0.000 0.296 113 W C 2.511 179.032 176.519 0.004 0.000 1.212 113 W CA 1.068 58.443 57.345 0.049 0.000 1.260 113 W CB -0.825 28.656 29.460 0.034 0.000 1.131 113 W HN 0.224 nan 8.180 nan 0.000 0.530 114 K N -1.427 119.098 120.400 0.208 0.000 2.097 114 K HA -0.199 4.123 4.320 0.004 0.000 0.205 114 K C 1.894 178.529 176.600 0.059 0.000 1.050 114 K CA 1.608 57.941 56.287 0.076 0.000 0.938 114 K CB -0.824 31.674 32.500 -0.003 0.000 0.718 114 K HN 0.150 nan 8.250 nan 0.000 0.442 115 W N 1.978 123.177 121.300 -0.170 0.000 2.358 115 W HA -0.160 4.503 4.660 0.005 0.000 0.303 115 W C 1.365 177.870 176.519 -0.023 0.000 1.208 115 W CA 1.151 58.410 57.345 -0.144 0.000 1.274 115 W CB -0.377 28.942 29.460 -0.234 0.000 1.138 115 W HN -0.089 nan 8.180 nan 0.000 0.515 116 L N 0.354 121.480 121.223 -0.162 0.000 2.042 116 L HA -0.256 4.086 4.340 0.004 0.000 0.210 116 L C 2.534 179.232 176.870 -0.287 0.000 1.076 116 L CA 1.600 56.188 54.840 -0.420 0.000 0.749 116 L CB -0.825 41.111 42.059 -0.204 0.000 0.893 116 L HN 0.048 nan 8.230 nan 0.000 0.432 117 I N -0.149 120.336 120.570 -0.143 0.000 2.179 117 I HA -0.296 3.876 4.170 0.004 0.000 0.242 117 I C 2.212 178.258 176.117 -0.117 0.000 1.088 117 I CA 1.143 62.379 61.300 -0.107 0.000 1.357 117 I CB -0.384 37.588 38.000 -0.047 0.000 1.051 117 I HN 0.357 nan 8.210 nan 0.000 0.409 118 N N 0.451 119.084 118.700 -0.112 0.000 2.166 118 N HA -0.149 4.594 4.740 0.004 0.000 0.186 118 N C 1.801 177.227 175.510 -0.139 0.000 1.019 118 N CA 1.297 54.295 53.050 -0.087 0.000 0.856 118 N CB -0.240 38.232 38.487 -0.025 0.000 0.993 118 N HN 0.238 nan 8.380 nan 0.000 0.426 119 M N 0.717 120.147 119.600 -0.284 0.000 2.117 119 M HA 0.007 4.490 4.480 0.004 0.000 0.262 119 M C 2.157 178.342 176.300 -0.193 0.000 1.065 119 M CA 0.806 55.926 55.300 -0.301 0.000 1.114 119 M CB -1.245 31.004 32.600 -0.584 0.000 1.361 119 M HN 0.104 nan 8.290 nan 0.000 0.408 120 A N -0.238 122.470 122.820 -0.186 0.000 1.902 120 A HA -0.080 4.242 4.320 0.004 0.000 0.217 120 A C 2.402 179.937 177.584 -0.081 0.000 1.181 120 A CA 1.760 53.724 52.037 -0.121 0.000 0.623 120 A CB -0.882 18.049 19.000 -0.114 0.000 0.818 120 A HN 0.310 nan 8.150 nan 0.000 0.443 121 V N -0.487 119.382 119.914 -0.075 0.000 2.548 121 V HA -0.148 3.975 4.120 0.004 0.000 0.249 121 V C 2.740 178.810 176.094 -0.039 0.000 1.055 121 V CA 1.997 64.268 62.300 -0.048 0.000 1.065 121 V CB -0.494 31.306 31.823 -0.039 0.000 0.681 121 V HN 0.671 nan 8.190 nan 0.000 0.462 122 S N 0.136 115.808 115.700 -0.047 0.000 2.368 122 S HA -0.172 4.301 4.470 0.004 0.000 0.225 122 S C 1.568 176.153 174.600 -0.025 0.000 1.030 122 S CA 1.340 59.522 58.200 -0.030 0.000 0.999 122 S CB -0.187 62.994 63.200 -0.031 0.000 0.844 122 S HN 0.614 nan 8.310 nan 0.000 0.459 123 E N 0.554 120.732 120.200 -0.036 0.000 2.370 123 E HA 0.252 4.604 4.350 0.004 0.000 0.194 123 E C 0.906 177.492 176.600 -0.024 0.000 1.057 123 E CA 0.356 56.740 56.400 -0.026 0.000 1.011 123 E CB -0.328 29.355 29.700 -0.029 0.000 1.132 123 E HN 0.586 nan 8.360 nan 0.000 0.450 124 G N 1.774 110.559 108.800 -0.025 0.000 2.390 124 G HA2 -0.294 3.668 3.960 0.004 0.000 0.299 124 G HA3 -0.294 3.668 3.960 0.004 0.000 0.299 124 G C 0.204 175.089 174.900 -0.024 0.000 1.002 124 G CA 0.468 45.555 45.100 -0.022 0.000 0.979 124 G HN 0.248 nan 8.290 nan 0.000 0.513 125 L N -0.896 120.307 121.223 -0.033 0.000 2.375 125 L HA 0.469 4.811 4.340 0.004 0.000 0.268 125 L C 0.831 177.679 176.870 -0.037 0.000 1.058 125 L CA -1.129 53.691 54.840 -0.034 0.000 0.803 125 L CB 0.913 42.947 42.059 -0.042 0.000 1.212 125 L HN 0.228 nan 8.230 nan 0.000 0.451 126 E N 0.827 121.007 120.200 -0.033 0.000 2.415 126 E HA 0.093 4.445 4.350 0.004 0.000 0.263 126 E C -0.856 175.718 176.600 -0.044 0.000 0.995 126 E CA -0.338 56.042 56.400 -0.034 0.000 0.915 126 E CB 0.907 30.590 29.700 -0.030 0.000 0.951 126 E HN 0.196 nan 8.360 nan 0.000 0.449 127 V N 4.271 124.159 119.914 -0.044 0.000 2.387 127 V HA 0.118 4.240 4.120 0.004 0.000 0.260 127 V C 0.409 176.470 176.094 -0.056 0.000 1.054 127 V CA 0.281 62.549 62.300 -0.053 0.000 0.967 127 V CB 0.579 32.375 31.823 -0.045 0.000 1.036 127 V HN 0.686 nan 8.190 nan 0.000 0.481 128 T N 3.420 117.931 114.554 -0.071 0.000 2.838 128 T HA 0.635 4.988 4.350 0.004 0.000 0.292 128 T C 0.837 175.467 174.700 -0.116 0.000 1.113 128 T CA 0.226 62.280 62.100 -0.077 0.000 1.008 128 T CB 2.009 70.838 68.868 -0.065 0.000 1.259 128 T HN 0.565 nan 8.240 nan 0.000 0.520 129 A N 0.606 123.349 122.820 -0.128 0.000 2.238 129 A HA 0.199 4.521 4.320 0.004 0.000 0.208 129 A C 1.826 179.286 177.584 -0.206 0.000 1.177 129 A CA 0.835 52.751 52.037 -0.201 0.000 0.804 129 A CB -0.634 18.262 19.000 -0.173 0.000 0.823 129 A HN 0.898 nan 8.150 nan 0.000 0.482 130 E N -0.186 119.934 120.200 -0.134 0.000 2.038 130 E HA -0.231 4.121 4.350 0.004 0.000 0.195 130 E C 1.757 178.300 176.600 -0.095 0.000 1.000 130 E CA 1.460 57.801 56.400 -0.099 0.000 0.803 130 E CB -0.162 29.501 29.700 -0.063 0.000 0.750 130 E HN 0.445 nan 8.360 nan 0.000 0.448 131 L N 1.019 122.193 121.223 -0.082 0.000 2.012 131 L HA -0.126 4.216 4.340 0.004 0.000 0.210 131 L C -0.992 175.870 176.870 -0.014 0.000 1.073 131 L CA 1.927 56.767 54.840 0.001 0.000 0.748 131 L CB -1.272 40.763 42.059 -0.039 0.000 0.891 131 L HN 0.145 nan 8.230 nan 0.000 0.431 132 P HA -0.180 nan 4.420 nan 0.000 0.218 132 P C 1.401 178.398 177.300 -0.505 0.000 1.149 132 P CA 1.360 63.978 63.100 -0.804 0.000 0.817 132 P CB -0.078 30.650 31.700 -1.621 0.000 0.785 133 Q N -0.567 119.029 119.800 -0.339 0.000 2.297 133 Q HA -0.080 4.262 4.340 0.004 0.000 0.204 133 Q C 1.825 177.804 176.000 -0.035 0.000 0.962 133 Q CA 0.845 56.571 55.803 -0.128 0.000 0.879 133 Q CB -0.195 28.470 28.738 -0.122 0.000 0.947 133 Q HN 0.218 nan 8.270 nan 0.000 0.462 134 K N -0.174 120.199 120.400 -0.045 0.000 2.296 134 K HA 0.008 4.331 4.320 0.004 0.000 0.200 134 K C 0.054 176.446 176.600 -0.347 0.000 1.048 134 K CA 0.684 56.856 56.287 -0.192 0.000 0.966 134 K CB 0.400 32.762 32.500 -0.230 0.000 0.754 134 K HN 0.127 nan 8.250 nan 0.000 0.466 135 F N 1.906 121.896 119.950 0.066 0.000 2.523 135 F HA 0.223 4.751 4.527 0.003 0.000 0.322 135 F C -2.162 173.850 175.800 0.352 0.000 1.361 135 F CA -2.199 55.887 58.000 0.142 0.000 1.151 135 F CB 1.324 40.417 39.000 0.155 0.000 1.391 135 F HN -0.170 nan 8.300 nan 0.000 0.566 136 P HA 0.153 nan 4.420 nan 0.000 0.225 136 P C -0.604 176.823 177.300 0.210 0.000 1.813 136 P CA 0.296 63.675 63.100 0.465 0.000 1.013 136 P CB 0.046 31.955 31.700 0.349 0.000 1.961 137 M N -0.044 119.671 119.600 0.192 0.000 2.813 137 M HA 0.513 4.995 4.480 0.004 0.000 0.270 137 M C -1.270 175.070 176.300 0.066 0.000 1.267 137 M CA -1.026 54.324 55.300 0.084 0.000 0.822 137 M CB 1.611 34.265 32.600 0.090 0.000 1.671 137 M HN -0.213 nan 8.290 nan 0.000 0.468 138 N N 0.374 119.101 118.700 0.046 0.000 2.538 138 N HA 0.515 5.258 4.740 0.004 0.000 0.292 138 N C 0.797 176.381 175.510 0.123 0.000 1.262 138 N CA -0.013 53.084 53.050 0.079 0.000 0.976 138 N CB -0.138 38.380 38.487 0.051 0.000 1.161 138 N HN 0.880 nan 8.380 nan 0.000 0.598 139 G N -0.430 108.493 108.800 0.205 0.000 2.422 139 G HA2 -0.252 3.710 3.960 0.004 0.000 0.218 139 G HA3 -0.252 3.710 3.960 0.004 0.000 0.218 139 G C 1.207 176.182 174.900 0.124 0.000 1.146 139 G CA 0.614 45.843 45.100 0.214 0.000 0.769 139 G HN 0.611 nan 8.290 nan 0.000 0.547 140 K N 0.460 120.908 120.400 0.080 0.000 2.057 140 K HA 0.009 4.331 4.320 0.004 0.000 0.207 140 K C 2.940 179.564 176.600 0.041 0.000 1.049 140 K CA 1.026 57.344 56.287 0.051 0.000 0.931 140 K CB -0.186 32.334 32.500 0.034 0.000 0.714 140 K HN 0.285 nan 8.250 nan 0.000 0.440 141 A N 1.099 123.937 122.820 0.030 0.000 1.873 141 A HA -0.138 4.184 4.320 0.004 0.000 0.215 141 A C 2.026 179.597 177.584 -0.021 0.000 1.186 141 A CA 1.079 53.125 52.037 0.014 0.000 0.616 141 A CB -0.539 18.473 19.000 0.020 0.000 0.823 141 A HN 0.131 nan 8.150 nan 0.000 0.442 142 L N -0.186 120.982 121.223 -0.093 0.000 2.129 142 L HA -0.217 4.125 4.340 0.004 0.000 0.212 142 L C 2.583 179.323 176.870 -0.217 0.000 1.087 142 L CA 1.496 56.145 54.840 -0.318 0.000 0.757 142 L CB -0.917 40.661 42.059 -0.802 0.000 0.896 142 L HN 0.535 nan 8.230 nan 0.000 0.434 143 C N -1.397 117.912 119.300 0.016 0.000 2.422 143 C HA -0.129 4.334 4.460 0.004 0.000 0.279 143 C C 2.470 177.537 174.990 0.128 0.000 1.305 143 C CA 0.235 59.367 59.018 0.190 0.000 1.757 143 C CB -0.881 26.949 27.740 0.150 0.000 1.962 143 C HN 0.409 nan 8.230 nan 0.000 0.499 144 L N -0.278 120.992 121.223 0.079 0.000 2.478 144 L HA 0.122 4.464 4.340 0.004 0.000 0.223 144 L C 1.136 178.070 176.870 0.107 0.000 1.140 144 L CA 1.134 56.022 54.840 0.079 0.000 0.842 144 L CB -0.708 41.379 42.059 0.048 0.000 0.953 144 L HN 0.345 nan 8.230 nan 0.000 0.452 145 M N -0.064 119.615 119.600 0.131 0.000 2.185 145 M HA 0.190 4.673 4.480 0.004 0.000 0.357 145 M C 0.713 177.249 176.300 0.393 0.000 1.260 145 M CA -0.003 55.413 55.300 0.193 0.000 1.124 145 M CB 0.920 33.561 32.600 0.069 0.000 1.600 145 M HN 0.169 nan 8.290 nan 0.000 0.467 146 S N 2.286 118.167 115.700 0.300 0.000 2.652 146 S HA 0.244 4.716 4.470 0.004 0.000 0.270 146 S C 0.799 175.559 174.600 0.266 0.000 1.243 146 S CA -0.936 57.430 58.200 0.276 0.000 0.999 146 S CB 1.245 64.518 63.200 0.122 0.000 0.973 146 S HN 0.747 nan 8.310 nan 0.000 0.544 147 L N 1.183 122.280 121.223 -0.210 0.000 2.043 147 L HA -0.128 4.214 4.340 0.004 0.000 0.212 147 L C 1.825 178.649 176.870 -0.076 0.000 1.075 147 L CA 2.694 57.179 54.840 -0.592 0.000 0.752 147 L CB -1.392 40.052 42.059 -1.024 0.000 0.891 147 L HN 0.958 nan 8.230 nan 0.000 0.432 148 D N -1.694 118.684 120.400 -0.038 0.000 2.350 148 D HA -0.229 4.414 4.640 0.004 0.000 0.216 148 D C 1.781 178.129 176.300 0.081 0.000 0.968 148 D CA 1.253 55.264 54.000 0.018 0.000 0.894 148 D CB -0.370 40.429 40.800 -0.003 0.000 0.909 148 D HN 0.475 nan 8.370 nan 0.000 0.520 149 M N -1.065 118.623 119.600 0.148 0.000 2.388 149 M HA 0.049 4.531 4.480 0.004 0.000 0.265 149 M C 1.088 177.464 176.300 0.126 0.000 1.088 149 M CA 0.659 56.019 55.300 0.100 0.000 1.134 149 M CB -0.039 32.603 32.600 0.070 0.000 1.384 149 M HN 0.002 nan 8.290 nan 0.000 0.447 150 Y N 0.465 120.844 120.300 0.132 0.000 2.184 150 Y HA -0.066 4.485 4.550 0.002 0.000 0.290 150 Y C 2.065 178.049 175.900 0.139 0.000 1.129 150 Y CA 1.211 59.457 58.100 0.243 0.000 1.144 150 Y CB -0.492 38.182 38.460 0.357 0.000 0.995 150 Y HN 0.073 nan 8.280 nan 0.000 0.513 151 L N -0.918 120.456 121.223 0.251 0.000 2.191 151 L HA -0.266 4.076 4.340 0.004 0.000 0.212 151 L C 2.641 179.555 176.870 0.075 0.000 1.103 151 L CA 1.197 56.116 54.840 0.131 0.000 0.769 151 L CB -0.654 41.446 42.059 0.068 0.000 0.908 151 L HN 0.481 nan 8.230 nan 0.000 0.438 152 C N 0.526 119.856 119.300 0.051 0.000 2.425 152 C HA -0.129 4.333 4.460 0.004 0.000 0.277 152 C C 2.891 177.861 174.990 -0.034 0.000 1.280 152 C CA 0.766 59.783 59.018 -0.001 0.000 1.744 152 C CB -0.629 27.099 27.740 -0.021 0.000 1.989 152 C HN 0.453 nan 8.230 nan 0.000 0.491 153 R N -0.082 120.381 120.500 -0.063 0.000 2.112 153 R HA 0.189 4.532 4.340 0.004 0.000 0.216 153 R C 0.234 176.524 176.300 -0.017 0.000 1.080 153 R CA 0.872 56.890 56.100 -0.136 0.000 0.996 153 R CB 0.111 30.149 30.300 -0.437 0.000 0.902 153 R HN 0.398 nan 8.270 nan 0.000 0.449 154 V N 3.182 123.148 119.914 0.086 0.000 2.383 154 V HA 0.150 4.272 4.120 0.004 0.000 0.264 154 V C -1.874 174.281 176.094 0.101 0.000 1.001 154 V CA -1.219 61.153 62.300 0.121 0.000 0.828 154 V CB 1.671 33.626 31.823 0.221 0.000 1.069 154 V HN 0.066 nan 8.190 nan 0.000 0.451 155 P HA -0.180 nan 4.420 nan 0.000 0.221 155 P C 1.035 178.363 177.300 0.046 0.000 1.141 155 P CA 1.438 64.565 63.100 0.045 0.000 0.794 155 P CB 0.350 32.065 31.700 0.025 0.000 0.764 156 V N -0.732 119.214 119.914 0.053 0.000 3.114 156 V HA 0.303 4.426 4.120 0.004 0.000 0.202 156 V C 2.644 178.774 176.094 0.060 0.000 1.211 156 V CA 1.046 63.373 62.300 0.046 0.000 1.339 156 V CB -1.957 29.888 31.823 0.036 0.000 1.128 156 V HN -0.011 nan 8.190 nan 0.000 0.502 157 G N 0.339 109.176 108.800 0.062 0.000 2.615 157 G HA2 -0.040 3.922 3.960 0.004 0.000 0.213 157 G HA3 -0.040 3.922 3.960 0.004 0.000 0.213 157 G C 1.404 176.372 174.900 0.113 0.000 1.135 157 G CA 0.893 46.032 45.100 0.066 0.000 0.772 157 G HN 0.851 nan 8.290 nan 0.000 0.542 158 G N 1.148 110.037 108.800 0.149 0.000 2.513 158 G HA2 -0.299 3.664 3.960 0.004 0.000 0.219 158 G HA3 -0.299 3.664 3.960 0.004 0.000 0.219 158 G C 1.770 176.769 174.900 0.165 0.000 1.160 158 G CA 1.202 46.443 45.100 0.236 0.000 0.767 158 G HN 0.516 nan 8.290 nan 0.000 0.571 159 K N -0.369 120.088 120.400 0.095 0.000 2.057 159 K HA -0.028 4.294 4.320 0.004 0.000 0.207 159 K C 2.509 179.171 176.600 0.104 0.000 1.049 159 K CA 1.371 57.702 56.287 0.073 0.000 0.931 159 K CB -0.262 32.265 32.500 0.046 0.000 0.714 159 K HN 0.374 nan 8.250 nan 0.000 0.440 160 M N 1.181 120.834 119.600 0.088 0.000 2.229 160 M HA -0.115 4.367 4.480 0.004 0.000 0.264 160 M C 1.652 178.019 176.300 0.113 0.000 1.063 160 M CA 1.627 56.977 55.300 0.083 0.000 1.114 160 M CB -0.315 32.314 32.600 0.048 0.000 1.387 160 M HN 0.127 nan 8.290 nan 0.000 0.420 161 L N -0.678 120.619 121.223 0.124 0.000 2.044 161 L HA -0.196 4.146 4.340 0.004 0.000 0.205 161 L C 2.659 179.680 176.870 0.252 0.000 1.075 161 L CA 1.378 56.341 54.840 0.205 0.000 0.747 161 L CB -1.157 41.038 42.059 0.227 0.000 0.903 161 L HN 0.263 nan 8.230 nan 0.000 0.435 162 Y N 0.952 121.087 120.300 -0.274 0.000 2.128 162 Y HA -0.309 4.242 4.550 0.002 0.000 0.284 162 Y C 2.927 178.764 175.900 -0.104 0.000 1.154 162 Y CA 1.796 59.534 58.100 -0.602 0.000 1.149 162 Y CB -0.207 37.858 38.460 -0.658 0.000 0.976 162 Y HN -0.016 nan 8.280 nan 0.000 0.505 163 R N 0.321 120.874 120.500 0.088 0.000 2.080 163 R HA -0.220 4.122 4.340 0.004 0.000 0.236 163 R C 2.250 178.571 176.300 0.035 0.000 1.137 163 R CA 2.074 58.207 56.100 0.055 0.000 0.943 163 R CB -0.787 29.577 30.300 0.106 0.000 0.846 163 R HN 0.496 nan 8.270 nan 0.000 0.431 164 D N -0.593 119.902 120.400 0.158 0.000 2.144 164 D HA -0.204 4.438 4.640 0.004 0.000 0.199 164 D C 1.737 178.148 176.300 0.186 0.000 0.984 164 D CA 1.061 55.202 54.000 0.235 0.000 0.834 164 D CB -0.049 41.000 40.800 0.414 0.000 0.955 164 D HN 0.214 nan 8.370 nan 0.000 0.465 165 F N 1.768 121.751 119.950 0.054 0.000 2.113 165 F HA -0.095 4.433 4.527 0.002 0.000 0.297 165 F C 2.457 178.049 175.800 -0.347 0.000 1.103 165 F CA 1.069 58.900 58.000 -0.283 0.000 1.248 165 F CB -0.092 38.724 39.000 -0.306 0.000 0.999 165 F HN -0.184 nan 8.300 nan 0.000 0.475 166 R N 0.211 120.540 120.500 -0.286 0.000 2.096 166 R HA -0.113 4.229 4.340 0.004 0.000 0.235 166 R C 2.273 178.396 176.300 -0.296 0.000 1.127 166 R CA 1.434 57.321 56.100 -0.356 0.000 0.968 166 R CB -1.252 28.799 30.300 -0.414 0.000 0.861 166 R HN 0.287 nan 8.270 nan 0.000 0.440 167 V N 1.082 120.871 119.914 -0.209 0.000 2.343 167 V HA -0.250 3.873 4.120 0.004 0.000 0.247 167 V C 2.468 178.436 176.094 -0.211 0.000 1.051 167 V CA 1.778 63.987 62.300 -0.151 0.000 1.036 167 V CB -0.448 31.335 31.823 -0.068 0.000 0.654 167 V HN 0.302 nan 8.190 nan 0.000 0.451 168 R N -0.620 119.700 120.500 -0.300 0.000 2.081 168 R HA -0.137 4.205 4.340 0.004 0.000 0.235 168 R C 2.227 178.245 176.300 -0.470 0.000 1.131 168 R CA 1.414 57.292 56.100 -0.370 0.000 0.960 168 R CB -0.560 29.440 30.300 -0.500 0.000 0.856 168 R HN 0.365 nan 8.270 nan 0.000 0.436 169 L N 0.834 121.682 121.223 -0.625 0.000 2.017 169 L HA -0.110 4.232 4.340 0.004 0.000 0.208 169 L C 2.243 178.924 176.870 -0.316 0.000 1.073 169 L CA 2.068 56.581 54.840 -0.545 0.000 0.745 169 L CB -0.802 40.913 42.059 -0.573 0.000 0.894 169 L HN 0.146 nan 8.230 nan 0.000 0.432 170 A N -0.693 121.976 122.820 -0.251 0.000 1.902 170 A HA -0.196 4.126 4.320 0.004 0.000 0.217 170 A C 2.324 179.824 177.584 -0.140 0.000 1.181 170 A CA 1.481 53.421 52.037 -0.162 0.000 0.623 170 A CB -0.530 18.395 19.000 -0.125 0.000 0.818 170 A HN 0.422 nan 8.150 nan 0.000 0.443 171 R N -0.355 120.055 120.500 -0.150 0.000 2.096 171 R HA -0.082 4.261 4.340 0.004 0.000 0.235 171 R C 2.358 178.588 176.300 -0.118 0.000 1.127 171 R CA 1.470 57.500 56.100 -0.116 0.000 0.968 171 R CB -1.166 29.070 30.300 -0.107 0.000 0.861 171 R HN 0.548 nan 8.270 nan 0.000 0.440 172 A N 0.745 123.468 122.820 -0.162 0.000 1.929 172 A HA -0.065 4.258 4.320 0.004 0.000 0.216 172 A C 2.109 179.620 177.584 -0.122 0.000 1.176 172 A CA 0.987 52.934 52.037 -0.150 0.000 0.628 172 A CB -0.260 18.613 19.000 -0.211 0.000 0.816 172 A HN 0.086 nan 8.150 nan 0.000 0.444 173 M N 0.767 120.290 119.600 -0.130 0.000 2.346 173 M HA -0.049 4.434 4.480 0.004 0.000 0.263 173 M C 0.629 176.885 176.300 -0.073 0.000 1.064 173 M CA 0.759 55.999 55.300 -0.099 0.000 1.083 173 M CB -1.476 31.065 32.600 -0.098 0.000 1.399 173 M HN 0.209 nan 8.290 nan 0.000 0.435 174 S N 1.930 117.588 115.700 -0.071 0.000 3.024 174 S HA 0.285 4.757 4.470 0.004 0.000 0.316 174 S C 0.079 174.651 174.600 -0.047 0.000 1.197 174 S CA -0.208 57.960 58.200 -0.053 0.000 1.097 174 S CB -0.310 62.861 63.200 -0.050 0.000 1.471 174 S HN 0.332 nan 8.310 nan 0.000 0.543 175 R N 0.000 120.475 120.500 -0.042 0.000 0.000 175 R HA 0.000 4.342 4.340 0.004 0.000 0.000 175 R CA 0.000 56.078 56.100 -0.036 0.000 0.000 175 R CB 0.000 30.282 30.300 -0.029 0.000 0.000 175 R HN 0.000 nan 8.270 nan 0.000 0.000