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 1ygh_1_A DATA FIRST_RESID 99 DATA SEQUENCE KIEFRVVNND NTKENMMVLT GLKNIFQKQL PKMPKEYIAR LVYDRSHLSM DATA SEQUENCE AVIRKPLTVV GGITYRPFDK REFAEIVFCA ISSTEQVRGY GAHLMNHLKD DATA SEQUENCE YVRNTSNIKY FLTYADNYAI GYFKKQGFTK EITLDKSIWM GYIKDYEGGT DATA SEQUENCE LMQCSMLPRI RYLD 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 99 K HA 0.000 nan 4.320 nan 0.000 0.191 99 K C 0.000 176.561 176.600 -0.065 0.000 0.988 99 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 99 K CB 0.000 32.501 32.500 0.001 0.000 1.064 100 I N 2.881 123.402 120.570 -0.081 0.000 2.339 100 I HA 0.346 4.648 4.170 0.219 0.000 0.290 100 I C -0.569 175.377 176.117 -0.285 0.000 0.994 100 I CA -0.253 60.910 61.300 -0.228 0.000 1.191 100 I CB 1.324 39.172 38.000 -0.254 0.000 1.343 100 I HN 0.325 nan 8.210 nan 0.000 0.458 101 E N 6.243 126.216 120.200 -0.378 0.000 2.227 101 E HA 0.483 4.964 4.350 0.219 0.000 0.268 101 E C -1.767 174.512 176.600 -0.535 0.000 0.907 101 E CA -0.545 55.681 56.400 -0.291 0.000 0.786 101 E CB 1.754 31.370 29.700 -0.140 0.000 1.191 101 E HN 0.275 nan 8.360 nan 0.000 0.411 102 F N 3.144 122.980 119.950 -0.189 0.000 2.347 102 F HA 0.399 5.039 4.527 0.187 0.000 0.366 102 F C 0.464 176.200 175.800 -0.107 0.000 1.107 102 F CA -0.693 57.191 58.000 -0.192 0.000 1.058 102 F CB 1.226 40.029 39.000 -0.328 0.000 1.236 102 F HN 0.227 nan 8.300 nan 0.000 0.456 103 R N 2.870 123.371 120.500 0.001 0.000 2.562 103 R HA 0.742 5.213 4.340 0.219 0.000 0.298 103 R C -1.681 174.589 176.300 -0.050 0.000 0.961 103 R CA -0.616 55.472 56.100 -0.020 0.000 0.881 103 R CB 1.802 32.083 30.300 -0.032 0.000 1.159 103 R HN 0.450 nan 8.270 nan 0.000 0.450 104 V N 5.658 125.504 119.914 -0.113 0.000 2.432 104 V HA 0.357 4.609 4.120 0.219 0.000 0.275 104 V C 0.203 176.283 176.094 -0.024 0.000 1.043 104 V CA -0.333 61.891 62.300 -0.127 0.000 0.925 104 V CB 1.195 32.788 31.823 -0.384 0.000 0.985 104 V HN 0.637 nan 8.190 nan 0.000 0.466 105 V N 2.772 122.691 119.914 0.007 0.000 3.160 105 V HA 0.874 5.125 4.120 0.219 0.000 0.310 105 V C -0.959 175.152 176.094 0.029 0.000 1.181 105 V CA -0.784 61.529 62.300 0.022 0.000 1.047 105 V CB 2.515 34.350 31.823 0.019 0.000 1.068 105 V HN 0.949 nan 8.190 nan 0.000 0.441 106 N N 0.462 119.184 118.700 0.037 0.000 3.046 106 N HA 0.232 5.104 4.740 0.219 0.000 0.243 106 N C -1.616 173.928 175.510 0.057 0.000 1.452 106 N CA -0.542 52.533 53.050 0.042 0.000 0.882 106 N CB 1.683 40.181 38.487 0.020 0.000 1.425 106 N HN 0.726 nan 8.380 nan 0.000 0.517 107 N N 0.765 119.511 118.700 0.075 0.000 2.549 107 N HA 0.031 4.903 4.740 0.219 0.000 0.267 107 N C -0.670 174.864 175.510 0.039 0.000 1.182 107 N CA -0.032 53.060 53.050 0.070 0.000 1.019 107 N CB -0.422 38.125 38.487 0.101 0.000 1.380 107 N HN 0.532 nan 8.380 nan 0.000 0.505 108 D N 1.412 121.829 120.400 0.028 0.000 2.525 108 D HA 0.090 4.862 4.640 0.219 0.000 0.229 108 D C -0.175 176.131 176.300 0.009 0.000 1.202 108 D CA -0.565 53.447 54.000 0.020 0.000 0.828 108 D CB -0.689 40.124 40.800 0.022 0.000 1.008 108 D HN 0.295 nan 8.370 nan 0.000 0.493 109 N N -0.248 118.452 118.700 0.001 0.000 2.741 109 N HA -0.167 4.704 4.740 0.219 0.000 0.250 109 N C -0.891 174.612 175.510 -0.012 0.000 1.115 109 N CA 1.479 54.521 53.050 -0.013 0.000 0.724 109 N CB -1.386 37.094 38.487 -0.011 0.000 1.090 109 N HN 0.631 nan 8.380 nan 0.000 0.558 110 T N -3.715 110.835 114.554 -0.006 0.000 2.855 110 T HA 0.432 4.913 4.350 0.219 0.000 0.281 110 T C 1.175 175.868 174.700 -0.010 0.000 1.007 110 T CA -0.860 61.236 62.100 -0.006 0.000 1.009 110 T CB 2.068 70.937 68.868 0.001 0.000 0.983 110 T HN 0.040 nan 8.240 nan 0.000 0.455 111 K N 1.177 121.569 120.400 -0.014 0.000 2.032 111 K HA -0.202 4.249 4.320 0.219 0.000 0.209 111 K C 2.092 178.685 176.600 -0.012 0.000 1.048 111 K CA 1.961 58.237 56.287 -0.017 0.000 0.927 111 K CB -0.155 32.334 32.500 -0.018 0.000 0.712 111 K HN 0.864 nan 8.250 nan 0.000 0.441 112 E N 1.184 121.379 120.200 -0.008 0.000 2.085 112 E HA -0.209 4.272 4.350 0.219 0.000 0.194 112 E C 1.749 178.347 176.600 -0.003 0.000 0.994 112 E CA 1.479 57.874 56.400 -0.008 0.000 0.801 112 E CB 0.043 29.738 29.700 -0.007 0.000 0.743 112 E HN 0.176 nan 8.360 nan 0.000 0.453 113 N N -0.234 118.469 118.700 0.005 0.000 2.142 113 N HA -0.145 4.726 4.740 0.219 0.000 0.186 113 N C 1.536 177.067 175.510 0.034 0.000 1.023 113 N CA 1.343 54.404 53.050 0.017 0.000 0.852 113 N CB -0.281 38.220 38.487 0.023 0.000 0.998 113 N HN 0.223 nan 8.380 nan 0.000 0.424 114 M N 0.148 119.764 119.600 0.025 0.000 2.159 114 M HA 0.057 4.669 4.480 0.219 0.000 0.263 114 M C 1.760 178.091 176.300 0.053 0.000 1.063 114 M CA 1.251 56.574 55.300 0.039 0.000 1.110 114 M CB -0.267 32.316 32.600 -0.028 0.000 1.374 114 M HN 0.110 nan 8.290 nan 0.000 0.411 115 M N -1.482 118.128 119.600 0.016 0.000 2.117 115 M HA -0.203 4.409 4.480 0.219 0.000 0.262 115 M C 1.890 178.188 176.300 -0.004 0.000 1.065 115 M CA 1.375 56.677 55.300 0.003 0.000 1.114 115 M CB -0.417 32.174 32.600 -0.014 0.000 1.361 115 M HN 0.136 nan 8.290 nan 0.000 0.408 116 V N 0.536 120.446 119.914 -0.008 0.000 2.307 116 V HA -0.239 4.012 4.120 0.219 0.000 0.245 116 V C 2.267 178.341 176.094 -0.033 0.000 1.045 116 V CA 1.501 63.781 62.300 -0.033 0.000 1.024 116 V CB -0.677 31.127 31.823 -0.031 0.000 0.651 116 V HN 0.455 nan 8.190 nan 0.000 0.449 117 L N -0.150 121.087 121.223 0.025 0.000 2.042 117 L HA -0.211 4.260 4.340 0.219 0.000 0.210 117 L C 2.638 179.501 176.870 -0.012 0.000 1.076 117 L CA 2.056 56.917 54.840 0.036 0.000 0.749 117 L CB -0.992 41.178 42.059 0.185 0.000 0.893 117 L HN 0.369 nan 8.230 nan 0.000 0.432 118 T N -0.538 114.073 114.554 0.095 0.000 2.777 118 T HA -0.106 4.376 4.350 0.219 0.000 0.266 118 T C 1.810 176.470 174.700 -0.067 0.000 1.040 118 T CA 1.295 63.439 62.100 0.074 0.000 1.141 118 T CB -0.475 68.471 68.868 0.129 0.000 0.868 118 T HN 0.560 nan 8.240 nan 0.000 0.444 119 G N 1.221 109.970 108.800 -0.085 0.000 2.422 119 G HA2 -0.138 3.954 3.960 0.219 0.000 0.218 119 G HA3 -0.138 3.954 3.960 0.219 0.000 0.218 119 G C 1.506 176.264 174.900 -0.236 0.000 1.146 119 G CA 0.555 45.575 45.100 -0.133 0.000 0.769 119 G HN 0.364 nan 8.290 nan 0.000 0.547 120 L N 0.916 121.961 121.223 -0.296 0.000 2.027 120 L HA 0.097 4.569 4.340 0.219 0.000 0.206 120 L C 2.724 179.121 176.870 -0.789 0.000 1.074 120 L CA 2.342 56.849 54.840 -0.556 0.000 0.745 120 L CB -0.584 41.200 42.059 -0.457 0.000 0.898 120 L HN 0.290 nan 8.230 nan 0.000 0.433 121 K N -0.759 119.350 120.400 -0.485 0.000 2.074 121 K HA -0.236 4.215 4.320 0.219 0.000 0.209 121 K C 1.819 178.243 176.600 -0.294 0.000 1.048 121 K CA 1.802 57.866 56.287 -0.372 0.000 0.926 121 K CB -0.170 32.118 32.500 -0.354 0.000 0.713 121 K HN 0.379 nan 8.250 nan 0.000 0.444 122 N N 1.066 119.619 118.700 -0.245 0.000 2.166 122 N HA -0.126 4.745 4.740 0.219 0.000 0.186 122 N C 1.881 177.285 175.510 -0.177 0.000 1.019 122 N CA 1.313 54.264 53.050 -0.166 0.000 0.856 122 N CB -0.184 38.228 38.487 -0.124 0.000 0.993 122 N HN 0.316 nan 8.380 nan 0.000 0.426 123 I N 0.103 120.506 120.570 -0.277 0.000 2.202 123 I HA -0.229 4.072 4.170 0.219 0.000 0.242 123 I C 1.624 177.679 176.117 -0.103 0.000 1.091 123 I CA 0.910 62.076 61.300 -0.224 0.000 1.368 123 I CB -0.321 37.490 38.000 -0.315 0.000 1.058 123 I HN -0.065 nan 8.210 nan 0.000 0.410 124 F N 1.341 121.184 119.950 -0.179 0.000 2.126 124 F HA -0.227 4.414 4.527 0.189 0.000 0.299 124 F C 2.723 178.380 175.800 -0.239 0.000 1.096 124 F CA 1.200 59.047 58.000 -0.255 0.000 1.255 124 F CB -1.334 37.364 39.000 -0.502 0.000 0.997 124 F HN 0.144 nan 8.300 nan 0.000 0.479 125 Q N -0.036 119.743 119.800 -0.035 0.000 2.124 125 Q HA -0.222 4.250 4.340 0.219 0.000 0.202 125 Q C 2.266 178.249 176.000 -0.028 0.000 0.977 125 Q CA 1.632 57.402 55.803 -0.055 0.000 0.850 125 Q CB -0.228 28.469 28.738 -0.068 0.000 0.901 125 Q HN 0.410 nan 8.270 nan 0.000 0.429 126 K N 0.517 120.898 120.400 -0.031 0.000 2.155 126 K HA -0.123 4.329 4.320 0.219 0.000 0.203 126 K C 1.817 178.411 176.600 -0.010 0.000 1.052 126 K CA 0.998 57.270 56.287 -0.025 0.000 0.948 126 K CB 0.234 32.710 32.500 -0.039 0.000 0.728 126 K HN 0.165 nan 8.250 nan 0.000 0.448 127 Q N -0.208 119.597 119.800 0.008 0.000 2.389 127 Q HA 0.067 4.538 4.340 0.219 0.000 0.204 127 Q C 0.272 176.296 176.000 0.040 0.000 0.944 127 Q CA 0.528 56.343 55.803 0.021 0.000 0.908 127 Q CB 0.551 29.318 28.738 0.048 0.000 1.002 127 Q HN 0.287 nan 8.270 nan 0.000 0.493 128 L N 1.789 123.036 121.223 0.040 0.000 2.839 128 L HA 0.216 4.688 4.340 0.219 0.000 0.259 128 L C -1.741 175.156 176.870 0.045 0.000 1.369 128 L CA -1.098 53.778 54.840 0.059 0.000 0.845 128 L CB 0.793 42.891 42.059 0.065 0.000 1.181 128 L HN -0.073 nan 8.230 nan 0.000 0.529 129 P HA -0.188 nan 4.420 nan 0.000 0.218 129 P C 1.031 178.354 177.300 0.038 0.000 1.148 129 P CA 1.317 64.433 63.100 0.027 0.000 0.822 129 P CB 0.334 32.045 31.700 0.017 0.000 0.784 130 K N -1.479 118.952 120.400 0.053 0.000 2.486 130 K HA 0.110 4.561 4.320 0.219 0.000 0.194 130 K C 1.290 177.926 176.600 0.060 0.000 1.033 130 K CA 0.302 56.621 56.287 0.054 0.000 1.004 130 K CB -0.224 32.315 32.500 0.064 0.000 0.798 130 K HN 0.250 nan 8.250 nan 0.000 0.495 131 M N 1.242 120.888 119.600 0.077 0.000 2.314 131 M HA 0.214 4.825 4.480 0.219 0.000 0.342 131 M C -2.290 174.065 176.300 0.090 0.000 1.171 131 M CA -2.288 53.075 55.300 0.105 0.000 1.098 131 M CB 0.925 33.630 32.600 0.175 0.000 1.559 131 M HN -0.299 nan 8.290 nan 0.000 0.459 132 P HA 0.034 nan 4.420 nan 0.000 0.266 132 P C -0.229 177.143 177.300 0.120 0.000 1.215 132 P CA 0.087 63.238 63.100 0.085 0.000 0.763 132 P CB 0.198 31.935 31.700 0.061 0.000 0.806 133 K N 3.389 123.828 120.400 0.064 0.000 2.147 133 K HA -0.175 4.277 4.320 0.219 0.000 0.205 133 K C 0.918 177.544 176.600 0.044 0.000 1.049 133 K CA 1.263 57.571 56.287 0.035 0.000 0.936 133 K CB -0.228 32.280 32.500 0.012 0.000 0.722 133 K HN 0.212 nan 8.250 nan 0.000 0.446 134 E N 0.516 120.760 120.200 0.073 0.000 2.208 134 E HA -0.166 4.315 4.350 0.219 0.000 0.193 134 E C 1.809 178.476 176.600 0.112 0.000 0.988 134 E CA 0.876 57.323 56.400 0.079 0.000 0.828 134 E CB -0.363 29.383 29.700 0.076 0.000 0.763 134 E HN 0.492 nan 8.360 nan 0.000 0.478 135 Y N 1.363 121.675 120.300 0.020 0.000 2.163 135 Y HA -0.106 4.575 4.550 0.219 0.000 0.288 135 Y C 2.117 178.069 175.900 0.086 0.000 1.136 135 Y CA 1.132 59.259 58.100 0.044 0.000 1.147 135 Y CB -0.324 38.163 38.460 0.045 0.000 0.987 135 Y HN -0.104 nan 8.280 nan 0.000 0.509 136 I N 0.230 120.806 120.570 0.011 0.000 2.163 136 I HA -0.370 3.932 4.170 0.219 0.000 0.243 136 I C 2.694 178.697 176.117 -0.189 0.000 1.085 136 I CA 1.367 62.570 61.300 -0.160 0.000 1.347 136 I CB -0.888 36.921 38.000 -0.319 0.000 1.044 136 I HN 0.346 nan 8.210 nan 0.000 0.408 137 A N 0.980 123.707 122.820 -0.155 0.000 1.883 137 A HA -0.287 4.165 4.320 0.219 0.000 0.217 137 A C 2.435 179.926 177.584 -0.155 0.000 1.186 137 A CA 2.161 54.067 52.037 -0.218 0.000 0.624 137 A CB -0.783 18.209 19.000 -0.014 0.000 0.822 137 A HN 0.418 nan 8.150 nan 0.000 0.444 138 R N -0.214 120.261 120.500 -0.043 0.000 2.096 138 R HA -0.127 4.345 4.340 0.219 0.000 0.240 138 R C 1.977 178.204 176.300 -0.122 0.000 1.139 138 R CA 1.859 57.952 56.100 -0.012 0.000 0.952 138 R CB -0.461 29.833 30.300 -0.009 0.000 0.854 138 R HN 0.521 nan 8.270 nan 0.000 0.436 139 L N 0.215 121.276 121.223 -0.270 0.000 2.027 139 L HA -0.139 4.332 4.340 0.219 0.000 0.206 139 L C 2.527 179.187 176.870 -0.350 0.000 1.074 139 L CA 1.069 55.628 54.840 -0.469 0.000 0.745 139 L CB -0.476 41.304 42.059 -0.464 0.000 0.898 139 L HN 0.119 nan 8.230 nan 0.000 0.433 140 V N -1.055 118.767 119.914 -0.154 0.000 2.407 140 V HA -0.293 3.958 4.120 0.219 0.000 0.248 140 V C 2.090 178.134 176.094 -0.084 0.000 1.055 140 V CA 1.693 63.930 62.300 -0.106 0.000 1.049 140 V CB -0.679 31.009 31.823 -0.225 0.000 0.662 140 V HN 0.338 nan 8.190 nan 0.000 0.455 141 Y N -0.256 120.035 120.300 -0.015 0.000 2.546 141 Y HA 0.190 4.875 4.550 0.225 0.000 0.287 141 Y C 1.036 176.932 175.900 -0.006 0.000 1.158 141 Y CA -0.869 57.226 58.100 -0.009 0.000 1.307 141 Y CB -0.642 37.810 38.460 -0.013 0.000 1.036 141 Y HN 0.339 nan 8.280 nan 0.000 0.532 142 D N 0.257 120.718 120.400 0.103 0.000 2.425 142 D HA 0.020 4.791 4.640 0.219 0.000 0.247 142 D C 1.510 177.892 176.300 0.136 0.000 1.147 142 D CA 0.092 54.153 54.000 0.102 0.000 0.879 142 D CB 0.795 41.635 40.800 0.066 0.000 1.179 142 D HN 0.024 nan 8.370 nan 0.000 0.456 143 R N 1.994 122.557 120.500 0.104 0.000 2.152 143 R HA -0.092 4.379 4.340 0.219 0.000 0.232 143 R C 1.520 177.846 176.300 0.044 0.000 1.117 143 R CA 1.009 57.151 56.100 0.070 0.000 0.981 143 R CB 0.059 30.388 30.300 0.048 0.000 0.870 143 R HN 0.387 nan 8.270 nan 0.000 0.451 144 S N -0.778 114.958 115.700 0.059 0.000 2.515 144 S HA -0.039 4.562 4.470 0.219 0.000 0.231 144 S C -0.302 174.179 174.600 -0.197 0.000 0.987 144 S CA 0.518 58.684 58.200 -0.057 0.000 0.936 144 S CB -0.118 63.047 63.200 -0.059 0.000 0.766 144 S HN 0.351 nan 8.310 nan 0.000 0.528 145 H N 0.149 119.141 119.070 -0.130 0.000 2.489 145 H HA 0.516 5.199 4.556 0.212 0.000 0.322 145 H C -0.233 174.961 175.328 -0.223 0.000 1.091 145 H CA -0.290 55.643 56.048 -0.192 0.000 1.291 145 H CB 0.623 30.320 29.762 -0.107 0.000 1.436 145 H HN 0.102 nan 8.280 nan 0.000 0.480 146 L N 1.557 122.556 121.223 -0.373 0.000 2.334 146 L HA 0.574 5.045 4.340 0.219 0.000 0.272 146 L C -0.145 176.585 176.870 -0.232 0.000 1.020 146 L CA -0.679 53.943 54.840 -0.365 0.000 0.812 146 L CB 1.729 43.441 42.059 -0.577 0.000 1.264 146 L HN 0.507 nan 8.230 nan 0.000 0.439 147 S N 2.221 117.930 115.700 0.016 0.000 2.594 147 S HA 0.507 5.108 4.470 0.219 0.000 0.296 147 S C -0.720 173.982 174.600 0.171 0.000 1.124 147 S CA -0.562 57.739 58.200 0.170 0.000 1.011 147 S CB 1.825 65.112 63.200 0.145 0.000 1.016 147 S HN 0.588 nan 8.310 nan 0.000 0.485 148 M N 4.357 124.099 119.600 0.236 0.000 2.080 148 M HA 0.705 5.317 4.480 0.219 0.000 0.350 148 M C -0.580 175.785 176.300 0.108 0.000 1.173 148 M CA -0.299 55.079 55.300 0.130 0.000 1.052 148 M CB 0.411 33.092 32.600 0.135 0.000 1.577 148 M HN 0.677 nan 8.290 nan 0.000 0.455 149 A N 4.771 127.608 122.820 0.028 0.000 2.340 149 A HA 0.725 5.176 4.320 0.219 0.000 0.331 149 A C -0.996 176.504 177.584 -0.140 0.000 1.140 149 A CA -0.749 51.261 52.037 -0.044 0.000 0.801 149 A CB 1.328 20.281 19.000 -0.078 0.000 1.234 149 A HN 0.663 nan 8.150 nan 0.000 0.469 150 V N 3.358 123.131 119.914 -0.234 0.000 2.385 150 V HA 0.335 4.587 4.120 0.219 0.000 0.269 150 V C -0.196 175.640 176.094 -0.430 0.000 1.043 150 V CA 0.189 62.181 62.300 -0.513 0.000 0.906 150 V CB 0.324 31.816 31.823 -0.552 0.000 0.995 150 V HN 0.652 nan 8.190 nan 0.000 0.467 151 I N 5.120 125.425 120.570 -0.443 0.000 2.509 151 I HA 0.595 4.897 4.170 0.219 0.000 0.293 151 I C -0.057 175.890 176.117 -0.284 0.000 1.020 151 I CA -0.803 60.319 61.300 -0.296 0.000 1.088 151 I CB 2.114 39.992 38.000 -0.204 0.000 1.267 151 I HN 0.583 nan 8.210 nan 0.000 0.430 152 R N 5.944 126.320 120.500 -0.206 0.000 2.387 152 R HA 0.368 4.839 4.340 0.219 0.000 0.314 152 R C -0.575 175.663 176.300 -0.102 0.000 0.958 152 R CA -0.627 55.384 56.100 -0.149 0.000 0.846 152 R CB 1.104 31.335 30.300 -0.114 0.000 1.147 152 R HN 0.447 nan 8.270 nan 0.000 0.447 153 K N 4.853 125.204 120.400 -0.081 0.000 2.527 153 K HA -0.020 4.431 4.320 0.219 0.000 0.278 153 K C -1.546 175.025 176.600 -0.047 0.000 0.981 153 K CA -0.655 55.597 56.287 -0.058 0.000 1.009 153 K CB 0.756 33.231 32.500 -0.042 0.000 0.895 153 K HN 0.610 nan 8.250 nan 0.000 0.493 154 P HA -0.096 nan 4.420 nan 0.000 0.213 154 P C 0.469 177.738 177.300 -0.051 0.000 1.169 154 P CA 1.135 64.211 63.100 -0.041 0.000 0.885 154 P CB 0.384 32.065 31.700 -0.032 0.000 0.779 155 L N -0.445 120.745 121.223 -0.055 0.000 2.669 155 L HA 0.303 4.775 4.340 0.219 0.000 0.273 155 L C -1.013 175.813 176.870 -0.073 0.000 1.441 155 L CA -0.045 54.757 54.840 -0.064 0.000 0.745 155 L CB 0.469 42.498 42.059 -0.050 0.000 1.044 155 L HN -0.198 nan 8.230 nan 0.000 0.523 156 T N 0.346 114.849 114.554 -0.085 0.000 2.738 156 T HA 0.307 4.789 4.350 0.219 0.000 0.298 156 T C 0.121 174.747 174.700 -0.123 0.000 0.962 156 T CA -0.207 61.839 62.100 -0.090 0.000 0.972 156 T CB 1.501 70.323 68.868 -0.076 0.000 0.928 156 T HN -0.026 nan 8.240 nan 0.000 0.474 157 V N 5.239 125.078 119.914 -0.126 0.000 2.439 157 V HA 0.087 4.338 4.120 0.219 0.000 0.271 157 V C 1.408 177.405 176.094 -0.161 0.000 1.040 157 V CA -0.061 62.144 62.300 -0.158 0.000 1.002 157 V CB 0.737 32.465 31.823 -0.159 0.000 1.000 157 V HN 0.858 nan 8.190 nan 0.000 0.477 158 V N 2.488 122.285 119.914 -0.195 0.000 3.621 158 V HA 0.772 5.023 4.120 0.219 0.000 0.285 158 V C 0.676 176.681 176.094 -0.148 0.000 1.346 158 V CA 0.932 63.134 62.300 -0.163 0.000 1.104 158 V CB -0.110 31.593 31.823 -0.201 0.000 0.913 158 V HN 1.073 nan 8.190 nan 0.000 0.432 159 G N -1.845 106.850 108.800 -0.174 0.000 2.320 159 G HA2 0.606 4.698 3.960 0.219 0.000 0.297 159 G HA3 0.606 4.698 3.960 0.219 0.000 0.297 159 G C -0.467 174.377 174.900 -0.093 0.000 1.344 159 G CA 0.143 45.172 45.100 -0.120 0.000 0.851 159 G HN 1.498 nan 8.290 nan 0.000 0.567 160 G N -1.545 107.271 108.800 0.026 0.000 2.313 160 G HA2 0.589 4.680 3.960 0.219 0.000 0.296 160 G HA3 0.589 4.680 3.960 0.219 0.000 0.296 160 G C -1.980 173.120 174.900 0.333 0.000 1.356 160 G CA -0.368 44.808 45.100 0.127 0.000 0.833 160 G HN 1.089 nan 8.290 nan 0.000 0.552 161 I N 0.396 121.171 120.570 0.342 0.000 2.569 161 I HA 0.460 4.761 4.170 0.219 0.000 0.290 161 I C -0.389 175.980 176.117 0.420 0.000 1.088 161 I CA -0.603 60.911 61.300 0.357 0.000 1.047 161 I CB 2.741 40.865 38.000 0.207 0.000 1.237 161 I HN 0.394 nan 8.210 nan 0.000 0.421 162 T N 5.645 120.435 114.554 0.393 0.000 2.771 162 T HA 0.567 5.049 4.350 0.219 0.000 0.281 162 T C -1.050 173.819 174.700 0.282 0.000 0.982 162 T CA -0.311 61.999 62.100 0.349 0.000 0.978 162 T CB 0.592 69.701 68.868 0.402 0.000 0.930 162 T HN 0.429 nan 8.240 nan 0.000 0.447 163 Y N 0.833 121.189 120.300 0.093 0.000 2.609 163 Y HA 0.823 5.520 4.550 0.245 0.000 0.342 163 Y C -0.708 175.162 175.900 -0.050 0.000 1.058 163 Y CA -1.807 56.312 58.100 0.033 0.000 1.055 163 Y CB 1.275 39.754 38.460 0.032 0.000 1.292 163 Y HN 0.257 nan 8.280 nan 0.000 0.476 164 R N 3.423 123.852 120.500 -0.117 0.000 2.320 164 R HA 0.475 4.946 4.340 0.219 0.000 0.319 164 R C -3.264 172.724 176.300 -0.520 0.000 0.969 164 R CA -2.495 53.274 56.100 -0.552 0.000 0.857 164 R CB 1.322 31.227 30.300 -0.659 0.000 1.160 164 R HN 0.611 nan 8.270 nan 0.000 0.491 165 P HA 0.269 nan 4.420 nan 0.000 0.284 165 P C -0.857 176.024 177.300 -0.697 0.000 1.253 165 P CA -0.332 62.577 63.100 -0.319 0.000 0.800 165 P CB 0.626 32.317 31.700 -0.015 0.000 0.961 166 F N 1.182 120.949 119.950 -0.305 0.000 2.449 166 F HA 0.176 4.833 4.527 0.216 0.000 0.329 166 F C 1.435 177.103 175.800 -0.218 0.000 1.245 166 F CA -0.258 57.536 58.000 -0.344 0.000 1.193 166 F CB 0.258 38.835 39.000 -0.705 0.000 1.425 166 F HN 0.215 nan 8.300 nan 0.000 0.544 167 D N 1.229 121.620 120.400 -0.014 0.000 2.149 167 D HA -0.219 4.552 4.640 0.219 0.000 0.194 167 D C 1.948 178.268 176.300 0.034 0.000 1.001 167 D CA 1.774 55.784 54.000 0.016 0.000 0.849 167 D CB 0.428 41.235 40.800 0.012 0.000 0.939 167 D HN 0.287 nan 8.370 nan 0.000 0.449 168 K N -0.257 120.166 120.400 0.038 0.000 2.211 168 K HA -0.058 4.393 4.320 0.219 0.000 0.203 168 K C 1.791 178.416 176.600 0.041 0.000 1.050 168 K CA 0.781 57.089 56.287 0.035 0.000 0.945 168 K CB -0.049 32.473 32.500 0.038 0.000 0.732 168 K HN 0.270 nan 8.250 nan 0.000 0.451 169 R N 0.900 121.433 120.500 0.055 0.000 2.334 169 R HA 0.070 4.542 4.340 0.219 0.000 0.216 169 R C -0.246 176.195 176.300 0.235 0.000 0.905 169 R CA -0.018 56.146 56.100 0.108 0.000 1.064 169 R CB 0.133 30.482 30.300 0.081 0.000 1.046 169 R HN 0.233 nan 8.270 nan 0.000 0.508 170 E N -0.140 120.165 120.200 0.175 0.000 2.791 170 E HA -0.231 4.250 4.350 0.219 0.000 0.271 170 E C -0.734 176.085 176.600 0.364 0.000 1.044 170 E CA 1.050 57.578 56.400 0.213 0.000 0.814 170 E CB -1.569 28.263 29.700 0.220 0.000 1.400 170 E HN 0.429 nan 8.360 nan 0.000 0.423 171 F N -1.850 118.216 119.950 0.193 0.000 2.662 171 F HA 0.812 5.466 4.527 0.211 0.000 0.312 171 F C -1.244 174.763 175.800 0.344 0.000 1.113 171 F CA -0.586 57.555 58.000 0.235 0.000 0.951 171 F CB 1.306 40.420 39.000 0.189 0.000 1.344 171 F HN -0.122 nan 8.300 nan 0.000 0.462 172 A N 1.433 124.484 122.820 0.385 0.000 2.475 172 A HA 0.599 5.050 4.320 0.219 0.000 0.301 172 A C -1.481 176.448 177.584 0.575 0.000 1.059 172 A CA -0.707 51.537 52.037 0.345 0.000 0.710 172 A CB 1.596 20.904 19.000 0.513 0.000 1.288 172 A HN 0.955 nan 8.150 nan 0.000 0.408 173 E N 2.099 122.571 120.200 0.453 0.000 2.200 173 E HA 0.472 4.954 4.350 0.219 0.000 0.283 173 E C -1.173 175.579 176.600 0.253 0.000 1.015 173 E CA -0.386 56.257 56.400 0.405 0.000 0.819 173 E CB 0.635 30.595 29.700 0.434 0.000 1.081 173 E HN 0.550 nan 8.360 nan 0.000 0.397 174 I N 6.021 126.680 120.570 0.148 0.000 2.291 174 I HA 0.018 4.320 4.170 0.219 0.000 0.292 174 I C 0.973 177.086 176.117 -0.008 0.000 1.064 174 I CA -0.360 60.974 61.300 0.056 0.000 1.269 174 I CB 1.186 39.169 38.000 -0.028 0.000 1.418 174 I HN 0.566 nan 8.210 nan 0.000 0.485 175 V N 7.003 126.867 119.914 -0.084 0.000 2.346 175 V HA -0.015 4.236 4.120 0.219 0.000 0.244 175 V C 0.191 175.867 176.094 -0.696 0.000 1.037 175 V CA 1.269 63.314 62.300 -0.425 0.000 1.029 175 V CB -0.405 31.059 31.823 -0.599 0.000 0.663 175 V HN 0.422 nan 8.190 nan 0.000 0.454 176 F N -1.223 118.599 119.950 -0.212 0.000 2.578 176 F HA 0.698 5.346 4.527 0.201 0.000 0.311 176 F C -0.507 175.028 175.800 -0.442 0.000 1.094 176 F CA -1.238 56.400 58.000 -0.603 0.000 0.923 176 F CB 1.535 39.569 39.000 -1.609 0.000 1.230 176 F HN -0.119 nan 8.300 nan 0.000 0.450 177 C N 2.573 121.816 119.300 -0.096 0.000 2.811 177 C HA 0.959 5.551 4.460 0.219 0.000 0.352 177 C C -1.261 173.770 174.990 0.070 0.000 1.098 177 C CA -0.129 58.928 59.018 0.065 0.000 1.295 177 C CB 0.135 27.892 27.740 0.028 0.000 1.758 177 C HN 1.274 nan 8.230 nan 0.000 0.488 178 A N 5.745 128.670 122.820 0.175 0.000 2.590 178 A HA 0.724 5.175 4.320 0.219 0.000 0.294 178 A C -2.002 175.593 177.584 0.019 0.000 1.046 178 A CA -0.389 51.689 52.037 0.068 0.000 0.684 178 A CB 0.767 19.899 19.000 0.221 0.000 1.279 178 A HN 0.724 nan 8.150 nan 0.000 0.415 179 I N 1.389 121.930 120.570 -0.049 0.000 2.433 179 I HA 0.415 4.716 4.170 0.219 0.000 0.292 179 I C 1.048 177.153 176.117 -0.019 0.000 1.001 179 I CA -0.350 60.939 61.300 -0.019 0.000 1.119 179 I CB 1.580 39.587 38.000 0.013 0.000 1.289 179 I HN 0.777 nan 8.210 nan 0.000 0.438 180 S N 3.419 119.106 115.700 -0.022 0.000 2.563 180 S HA -0.040 4.561 4.470 0.219 0.000 0.294 180 S C 1.492 176.083 174.600 -0.016 0.000 1.279 180 S CA 0.298 58.479 58.200 -0.032 0.000 1.069 180 S CB 0.417 63.594 63.200 -0.039 0.000 0.828 180 S HN 0.758 nan 8.310 nan 0.000 0.497 181 S N 2.805 118.487 115.700 -0.030 0.000 2.500 181 S HA -0.088 4.513 4.470 0.219 0.000 0.239 181 S C 1.334 175.918 174.600 -0.025 0.000 0.989 181 S CA 1.059 59.240 58.200 -0.032 0.000 0.951 181 S CB -0.778 62.398 63.200 -0.040 0.000 0.759 181 S HN 0.935 nan 8.310 nan 0.000 0.523 182 T N -1.397 113.146 114.554 -0.019 0.000 3.145 182 T HA 0.327 4.808 4.350 0.219 0.000 0.255 182 T C 0.170 174.872 174.700 0.003 0.000 1.039 182 T CA -0.394 61.697 62.100 -0.014 0.000 0.928 182 T CB 0.045 68.901 68.868 -0.019 0.000 1.029 182 T HN 0.215 nan 8.240 nan 0.000 0.554 183 E N 1.537 121.750 120.200 0.022 0.000 4.052 183 E HA 0.166 4.647 4.350 0.219 0.000 0.219 183 E C -0.102 176.511 176.600 0.022 0.000 1.166 183 E CA -0.117 56.328 56.400 0.076 0.000 1.338 183 E CB 0.746 30.560 29.700 0.189 0.000 1.212 183 E HN 0.612 nan 8.360 nan 0.000 0.432 184 Q N 0.587 120.359 119.800 -0.046 0.000 2.259 184 Q HA 0.075 4.546 4.340 0.219 0.000 0.228 184 Q C 0.878 176.777 176.000 -0.168 0.000 0.909 184 Q CA -0.093 55.659 55.803 -0.086 0.000 0.948 184 Q CB 0.229 28.930 28.738 -0.061 0.000 1.041 184 Q HN 0.132 nan 8.270 nan 0.000 0.445 185 V N -0.261 119.461 119.914 -0.320 0.000 2.521 185 V HA 0.168 4.419 4.120 0.219 0.000 0.286 185 V C 0.164 175.987 176.094 -0.451 0.000 1.034 185 V CA -0.669 61.376 62.300 -0.425 0.000 1.045 185 V CB 0.863 32.312 31.823 -0.624 0.000 0.974 185 V HN 0.321 nan 8.190 nan 0.000 0.480 186 R N 4.835 125.184 120.500 -0.250 0.000 2.583 186 R HA 0.401 4.872 4.340 0.219 0.000 0.274 186 R C 1.394 177.577 176.300 -0.194 0.000 0.998 186 R CA 1.538 57.535 56.100 -0.173 0.000 1.081 186 R CB 0.037 30.279 30.300 -0.096 0.000 0.940 186 R HN 1.699 nan 8.270 nan 0.000 0.413 187 G N 2.608 111.305 108.800 -0.172 0.000 2.279 187 G HA2 -0.311 3.780 3.960 0.219 0.000 0.223 187 G HA3 -0.311 3.780 3.960 0.219 0.000 0.223 187 G C 0.520 175.310 174.900 -0.182 0.000 1.015 187 G CA 0.162 45.072 45.100 -0.315 0.000 0.621 187 G HN 0.571 nan 8.290 nan 0.000 0.506 188 Y N 1.226 121.500 120.300 -0.043 0.000 2.114 188 Y HA -0.061 4.616 4.550 0.212 0.000 0.282 188 Y C 3.018 178.986 175.900 0.113 0.000 1.165 188 Y CA 1.884 60.034 58.100 0.085 0.000 1.148 188 Y CB -1.273 37.213 38.460 0.044 0.000 0.972 188 Y HN 0.334 nan 8.280 nan 0.000 0.504 189 G N -0.719 108.218 108.800 0.229 0.000 2.421 189 G HA2 -0.198 3.893 3.960 0.219 0.000 0.216 189 G HA3 -0.198 3.893 3.960 0.219 0.000 0.216 189 G C 1.964 177.080 174.900 0.361 0.000 1.171 189 G CA 1.429 46.667 45.100 0.229 0.000 0.775 189 G HN 0.491 nan 8.290 nan 0.000 0.543 190 A N 0.391 123.338 122.820 0.211 0.000 1.873 190 A HA -0.018 4.433 4.320 0.219 0.000 0.215 190 A C 2.067 179.767 177.584 0.194 0.000 1.186 190 A CA 1.729 53.842 52.037 0.127 0.000 0.616 190 A CB -0.763 18.235 19.000 -0.004 0.000 0.823 190 A HN 0.582 nan 8.150 nan 0.000 0.442 191 H N -1.332 117.880 119.070 0.237 0.000 2.421 191 H HA -0.086 4.596 4.556 0.211 0.000 0.298 191 H C 2.031 177.448 175.328 0.148 0.000 1.087 191 H CA 1.033 57.207 56.048 0.210 0.000 1.330 191 H CB -0.011 29.951 29.762 0.332 0.000 1.388 191 H HN 0.442 nan 8.280 nan 0.000 0.526 192 L N 0.414 121.888 121.223 0.418 0.000 2.017 192 L HA -0.160 4.311 4.340 0.219 0.000 0.208 192 L C 2.290 179.313 176.870 0.255 0.000 1.073 192 L CA 1.554 56.627 54.840 0.388 0.000 0.745 192 L CB -0.425 41.850 42.059 0.359 0.000 0.894 192 L HN 0.200 nan 8.230 nan 0.000 0.432 193 M N -0.000 119.755 119.600 0.258 0.000 2.175 193 M HA -0.138 4.473 4.480 0.219 0.000 0.264 193 M C 1.921 178.335 176.300 0.190 0.000 1.063 193 M CA 1.493 56.931 55.300 0.231 0.000 1.119 193 M CB -0.748 31.991 32.600 0.232 0.000 1.377 193 M HN 0.341 nan 8.290 nan 0.000 0.415 194 N N -0.340 118.448 118.700 0.145 0.000 2.069 194 N HA -0.180 4.691 4.740 0.219 0.000 0.191 194 N C 1.811 177.294 175.510 -0.045 0.000 1.031 194 N CA 1.519 54.598 53.050 0.050 0.000 0.852 194 N CB -0.744 37.759 38.487 0.028 0.000 1.018 194 N HN 0.573 nan 8.380 nan 0.000 0.423 195 H N -0.102 118.887 119.070 -0.136 0.000 2.389 195 H HA -0.054 4.621 4.556 0.199 0.000 0.299 195 H C 1.957 177.298 175.328 0.021 0.000 1.081 195 H CA 0.810 56.751 56.048 -0.178 0.000 1.345 195 H CB -0.112 29.324 29.762 -0.543 0.000 1.393 195 H HN 0.099 nan 8.280 nan 0.000 0.520 196 L N 1.627 122.958 121.223 0.180 0.000 2.056 196 L HA -0.121 4.350 4.340 0.219 0.000 0.207 196 L C 2.155 179.183 176.870 0.263 0.000 1.078 196 L CA 1.609 56.564 54.840 0.192 0.000 0.749 196 L CB -0.313 41.807 42.059 0.102 0.000 0.901 196 L HN -0.045 nan 8.230 nan 0.000 0.433 197 K N -0.571 119.976 120.400 0.247 0.000 2.026 197 K HA -0.222 4.229 4.320 0.219 0.000 0.208 197 K C 1.895 178.534 176.600 0.066 0.000 1.048 197 K CA 1.756 58.150 56.287 0.179 0.000 0.929 197 K CB -0.307 32.273 32.500 0.132 0.000 0.713 197 K HN 0.396 nan 8.250 nan 0.000 0.439 198 D N -0.262 120.164 120.400 0.044 0.000 2.144 198 D HA -0.204 4.568 4.640 0.219 0.000 0.199 198 D C 1.797 178.134 176.300 0.061 0.000 0.984 198 D CA 1.000 55.002 54.000 0.003 0.000 0.834 198 D CB -0.009 40.751 40.800 -0.066 0.000 0.955 198 D HN 0.204 nan 8.370 nan 0.000 0.465 199 Y N 0.604 120.917 120.300 0.022 0.000 2.114 199 Y HA -0.185 4.497 4.550 0.220 0.000 0.284 199 Y C 2.286 178.219 175.900 0.055 0.000 1.143 199 Y CA 2.198 60.333 58.100 0.058 0.000 1.135 199 Y CB -0.666 37.857 38.460 0.105 0.000 0.980 199 Y HN 0.029 nan 8.280 nan 0.000 0.499 200 V N -0.411 119.591 119.914 0.146 0.000 2.407 200 V HA -0.242 4.010 4.120 0.219 0.000 0.248 200 V C 2.299 178.348 176.094 -0.075 0.000 1.055 200 V CA 2.283 64.604 62.300 0.035 0.000 1.049 200 V CB -1.062 30.806 31.823 0.075 0.000 0.662 200 V HN 0.399 nan 8.190 nan 0.000 0.455 201 R N 0.399 120.851 120.500 -0.080 0.000 2.237 201 R HA -0.018 4.453 4.340 0.219 0.000 0.219 201 R C 1.784 178.032 176.300 -0.087 0.000 1.080 201 R CA 1.428 57.469 56.100 -0.098 0.000 0.995 201 R CB -0.171 30.069 30.300 -0.099 0.000 0.875 201 R HN 0.639 nan 8.270 nan 0.000 0.462 202 N N -0.970 117.663 118.700 -0.111 0.000 2.184 202 N HA -0.011 4.861 4.740 0.219 0.000 0.206 202 N C 0.226 175.646 175.510 -0.150 0.000 1.151 202 N CA 0.940 53.925 53.050 -0.108 0.000 0.878 202 N CB 1.467 39.898 38.487 -0.093 0.000 1.014 202 N HN 0.293 nan 8.380 nan 0.000 0.512 203 T N -3.136 111.285 114.554 -0.220 0.000 3.087 203 T HA 0.214 4.695 4.350 0.219 0.000 0.283 203 T C 0.395 175.036 174.700 -0.098 0.000 0.956 203 T CA -0.256 61.709 62.100 -0.224 0.000 0.894 203 T CB 0.264 68.821 68.868 -0.518 0.000 1.160 203 T HN 0.047 nan 8.240 nan 0.000 0.532 204 S N 0.246 115.910 115.700 -0.060 0.000 2.672 204 S HA 0.517 5.119 4.470 0.219 0.000 0.271 204 S C -0.941 173.649 174.600 -0.018 0.000 1.171 204 S CA -0.854 57.341 58.200 -0.009 0.000 0.817 204 S CB 0.798 64.008 63.200 0.017 0.000 1.150 204 S HN -0.028 nan 8.310 nan 0.000 0.478 205 N N 0.420 119.114 118.700 -0.011 0.000 2.251 205 N HA 0.285 5.157 4.740 0.219 0.000 0.217 205 N C -0.537 174.962 175.510 -0.019 0.000 1.124 205 N CA -0.063 52.972 53.050 -0.026 0.000 0.843 205 N CB -0.098 38.375 38.487 -0.022 0.000 1.024 205 N HN 0.527 nan 8.380 nan 0.000 0.501 206 I N 1.035 121.591 120.570 -0.023 0.000 2.533 206 I HA 0.017 4.319 4.170 0.219 0.000 0.284 206 I C 1.290 177.318 176.117 -0.150 0.000 1.109 206 I CA 0.518 61.800 61.300 -0.030 0.000 1.412 206 I CB 0.752 38.743 38.000 -0.015 0.000 1.396 206 I HN -0.081 nan 8.210 nan 0.000 0.543 207 K N 4.982 125.285 120.400 -0.162 0.000 2.438 207 K HA 0.194 4.645 4.320 0.219 0.000 0.206 207 K C -0.987 175.191 176.600 -0.703 0.000 1.081 207 K CA 0.044 56.073 56.287 -0.430 0.000 1.053 207 K CB 0.817 33.037 32.500 -0.468 0.000 0.908 207 K HN 0.428 nan 8.250 nan 0.000 0.556 208 Y N -0.950 119.220 120.300 -0.217 0.000 2.534 208 Y HA 0.410 5.088 4.550 0.215 0.000 0.345 208 Y C -0.661 175.154 175.900 -0.142 0.000 1.031 208 Y CA -1.183 56.797 58.100 -0.200 0.000 1.022 208 Y CB 1.299 39.728 38.460 -0.051 0.000 1.292 208 Y HN -0.250 nan 8.280 nan 0.000 0.459 209 F N 2.829 122.829 119.950 0.084 0.000 2.495 209 F HA 0.682 5.404 4.527 0.326 0.000 0.327 209 F C -0.646 175.170 175.800 0.027 0.000 1.103 209 F CA -1.478 56.574 58.000 0.087 0.000 0.949 209 F CB 1.553 40.557 39.000 0.006 0.000 1.142 209 F HN 0.219 nan 8.300 nan 0.000 0.457 210 L N 2.091 123.496 121.223 0.304 0.000 2.386 210 L HA 0.726 5.198 4.340 0.219 0.000 0.271 210 L C -0.434 176.408 176.870 -0.048 0.000 0.993 210 L CA -0.462 54.360 54.840 -0.029 0.000 0.819 210 L CB 2.640 44.541 42.059 -0.263 0.000 1.294 210 L HN 0.601 nan 8.230 nan 0.000 0.414 211 T N 0.766 115.166 114.554 -0.256 0.000 2.982 211 T HA 0.419 4.901 4.350 0.219 0.000 0.321 211 T C -1.577 172.876 174.700 -0.412 0.000 1.229 211 T CA -0.329 61.590 62.100 -0.302 0.000 1.044 211 T CB 0.811 69.406 68.868 -0.455 0.000 1.184 211 T HN 0.264 nan 8.240 nan 0.000 0.477 212 Y N 2.907 123.118 120.300 -0.149 0.000 2.751 212 Y HA 0.577 5.259 4.550 0.219 0.000 0.333 212 Y C 0.981 176.832 175.900 -0.082 0.000 1.122 212 Y CA -0.627 57.406 58.100 -0.111 0.000 1.367 212 Y CB 0.245 38.667 38.460 -0.063 0.000 1.242 212 Y HN 0.800 nan 8.280 nan 0.000 0.505 213 A N 3.301 126.106 122.820 -0.025 0.000 2.477 213 A HA 0.134 4.585 4.320 0.219 0.000 0.246 213 A C 0.351 178.010 177.584 0.124 0.000 1.078 213 A CA -0.612 51.458 52.037 0.055 0.000 0.770 213 A CB -0.006 19.013 19.000 0.030 0.000 1.011 213 A HN 0.714 nan 8.150 nan 0.000 0.494 214 D N 2.067 122.568 120.400 0.168 0.000 2.344 214 D HA 0.005 4.776 4.640 0.219 0.000 0.244 214 D C 0.546 176.888 176.300 0.070 0.000 1.134 214 D CA -0.307 53.767 54.000 0.123 0.000 0.930 214 D CB 0.441 41.338 40.800 0.161 0.000 1.175 214 D HN 0.640 nan 8.370 nan 0.000 0.437 215 N N -0.194 118.477 118.700 -0.048 0.000 2.069 215 N HA -0.254 4.617 4.740 0.219 0.000 0.196 215 N C 1.004 176.384 175.510 -0.217 0.000 1.024 215 N CA 1.504 54.434 53.050 -0.200 0.000 0.869 215 N CB -0.366 37.867 38.487 -0.422 0.000 1.035 215 N HN 0.461 nan 8.380 nan 0.000 0.434 216 Y N -0.240 120.102 120.300 0.070 0.000 2.578 216 Y HA 0.187 4.864 4.550 0.212 0.000 0.297 216 Y C 1.751 177.685 175.900 0.057 0.000 1.176 216 Y CA 0.134 58.266 58.100 0.054 0.000 1.315 216 Y CB -0.036 38.445 38.460 0.034 0.000 1.031 216 Y HN 0.121 nan 8.280 nan 0.000 0.524 217 A N -1.065 121.873 122.820 0.196 0.000 2.288 217 A HA 0.165 4.617 4.320 0.219 0.000 0.216 217 A C 1.919 179.662 177.584 0.265 0.000 1.199 217 A CA -0.043 52.099 52.037 0.175 0.000 0.891 217 A CB -0.492 18.640 19.000 0.221 0.000 0.923 217 A HN 0.388 nan 8.150 nan 0.000 0.500 218 I N 0.321 121.028 120.570 0.229 0.000 2.151 218 I HA -0.279 4.022 4.170 0.219 0.000 0.243 218 I C 2.684 178.904 176.117 0.171 0.000 1.080 218 I CA 1.537 62.962 61.300 0.209 0.000 1.339 218 I CB -0.405 37.657 38.000 0.104 0.000 1.039 218 I HN 0.390 nan 8.210 nan 0.000 0.409 219 G N -0.267 108.610 108.800 0.129 0.000 2.418 219 G HA2 -0.335 3.756 3.960 0.219 0.000 0.217 219 G HA3 -0.335 3.756 3.960 0.219 0.000 0.217 219 G C 1.610 176.561 174.900 0.085 0.000 1.158 219 G CA 0.945 46.105 45.100 0.100 0.000 0.771 219 G HN 0.441 nan 8.290 nan 0.000 0.545 220 Y N 0.646 120.913 120.300 -0.055 0.000 2.145 220 Y HA -0.031 4.535 4.550 0.028 0.000 0.286 220 Y C 2.377 178.174 175.900 -0.173 0.000 1.145 220 Y CA 1.389 59.395 58.100 -0.156 0.000 1.148 220 Y CB -0.405 37.875 38.460 -0.300 0.000 0.981 220 Y HN 0.131 nan 8.280 nan 0.000 0.507 221 F N 1.081 120.905 119.950 -0.210 0.000 2.126 221 F HA -0.168 4.478 4.527 0.197 0.000 0.299 221 F C 2.350 178.048 175.800 -0.170 0.000 1.096 221 F CA 1.872 59.601 58.000 -0.451 0.000 1.255 221 F CB -0.641 38.082 39.000 -0.461 0.000 0.997 221 F HN 0.000 nan 8.300 nan 0.000 0.479 222 K N -0.010 120.466 120.400 0.127 0.000 2.063 222 K HA -0.221 4.231 4.320 0.219 0.000 0.208 222 K C 2.049 178.688 176.600 0.064 0.000 1.048 222 K CA 1.511 57.871 56.287 0.122 0.000 0.928 222 K CB -0.239 32.313 32.500 0.087 0.000 0.713 222 K HN 0.076 nan 8.250 nan 0.000 0.442 223 K N 0.532 120.916 120.400 -0.026 0.000 2.209 223 K HA -0.105 4.346 4.320 0.219 0.000 0.204 223 K C 1.435 177.996 176.600 -0.065 0.000 1.048 223 K CA 1.050 57.302 56.287 -0.057 0.000 0.940 223 K CB 0.253 32.693 32.500 -0.100 0.000 0.729 223 K HN 0.011 nan 8.250 nan 0.000 0.451 224 Q N -0.816 118.929 119.800 -0.091 0.000 2.247 224 Q HA 0.191 4.662 4.340 0.219 0.000 0.205 224 Q C 0.543 176.705 176.000 0.269 0.000 0.896 224 Q CA 0.638 56.465 55.803 0.041 0.000 0.950 224 Q CB 0.849 29.553 28.738 -0.057 0.000 1.054 224 Q HN 0.422 nan 8.270 nan 0.000 0.482 225 G N 0.476 109.398 108.800 0.203 0.000 2.136 225 G HA2 -0.265 3.826 3.960 0.219 0.000 0.242 225 G HA3 -0.265 3.826 3.960 0.219 0.000 0.242 225 G C -0.287 174.705 174.900 0.154 0.000 0.989 225 G CA -0.276 44.909 45.100 0.141 0.000 0.682 225 G HN 0.245 nan 8.290 nan 0.000 0.522 226 F N 0.295 120.276 119.950 0.051 0.000 2.377 226 F HA 0.759 5.410 4.527 0.206 0.000 0.328 226 F C 0.838 176.644 175.800 0.009 0.000 1.094 226 F CA 0.039 58.061 58.000 0.038 0.000 1.093 226 F CB 2.050 41.079 39.000 0.049 0.000 1.214 226 F HN 0.057 nan 8.300 nan 0.000 0.518 227 T N 0.913 115.549 114.554 0.136 0.000 2.906 227 T HA 0.308 4.789 4.350 0.219 0.000 0.295 227 T C 0.532 175.245 174.700 0.022 0.000 1.061 227 T CA -0.735 61.404 62.100 0.064 0.000 1.000 227 T CB 1.354 70.235 68.868 0.021 0.000 1.103 227 T HN 0.662 nan 8.240 nan 0.000 0.486 228 K N 1.132 121.538 120.400 0.011 0.000 2.366 228 K HA 0.069 4.520 4.320 0.219 0.000 0.198 228 K C 0.671 177.251 176.600 -0.034 0.000 1.044 228 K CA 0.335 56.610 56.287 -0.019 0.000 0.973 228 K CB 0.190 32.688 32.500 -0.003 0.000 0.767 228 K HN 0.579 nan 8.250 nan 0.000 0.475 229 E N 2.389 122.576 120.200 -0.022 0.000 2.029 229 E HA 0.014 4.496 4.350 0.219 0.000 0.276 229 E C -0.648 175.925 176.600 -0.045 0.000 1.163 229 E CA -0.410 55.975 56.400 -0.024 0.000 0.909 229 E CB 0.326 30.019 29.700 -0.011 0.000 1.046 229 E HN -0.014 nan 8.360 nan 0.000 0.406 230 I N 5.133 125.668 120.570 -0.057 0.000 2.396 230 I HA -0.003 4.299 4.170 0.219 0.000 0.289 230 I C 1.429 177.526 176.117 -0.034 0.000 1.056 230 I CA 0.201 61.449 61.300 -0.087 0.000 1.365 230 I CB 0.428 38.361 38.000 -0.112 0.000 1.407 230 I HN 0.564 nan 8.210 nan 0.000 0.509 231 T N 2.966 117.488 114.554 -0.053 0.000 3.010 231 T HA 0.180 4.661 4.350 0.219 0.000 0.257 231 T C 0.473 175.135 174.700 -0.063 0.000 1.020 231 T CA -0.237 61.842 62.100 -0.035 0.000 0.938 231 T CB 0.154 69.008 68.868 -0.024 0.000 1.049 231 T HN 0.203 nan 8.240 nan 0.000 0.522 232 L N 3.589 124.748 121.223 -0.107 0.000 2.369 232 L HA 0.415 4.886 4.340 0.219 0.000 0.279 232 L C -0.055 176.863 176.870 0.080 0.000 1.108 232 L CA -0.633 54.107 54.840 -0.166 0.000 0.852 232 L CB 0.117 41.970 42.059 -0.342 0.000 1.169 232 L HN 0.194 nan 8.230 nan 0.000 0.452 233 D N 2.529 122.900 120.400 -0.048 0.000 2.533 233 D HA -0.078 4.693 4.640 0.219 0.000 0.236 233 D C 1.100 177.237 176.300 -0.272 0.000 1.137 233 D CA 0.587 54.531 54.000 -0.092 0.000 0.867 233 D CB 0.921 41.644 40.800 -0.129 0.000 1.170 233 D HN 0.629 nan 8.370 nan 0.000 0.474 234 K N 1.173 121.322 120.400 -0.419 0.000 2.218 234 K HA -0.224 4.227 4.320 0.219 0.000 0.205 234 K C 1.796 177.826 176.600 -0.949 0.000 1.046 234 K CA 1.462 57.094 56.287 -1.091 0.000 0.933 234 K CB -0.339 31.738 32.500 -0.706 0.000 0.728 234 K HN 0.373 nan 8.250 nan 0.000 0.454 235 S N 1.129 116.532 115.700 -0.495 0.000 2.419 235 S HA -0.098 4.503 4.470 0.219 0.000 0.233 235 S C 1.989 176.422 174.600 -0.277 0.000 1.016 235 S CA 0.863 58.873 58.200 -0.316 0.000 0.974 235 S CB -0.562 62.526 63.200 -0.187 0.000 0.786 235 S HN 0.319 nan 8.310 nan 0.000 0.492 236 I N 0.915 121.277 120.570 -0.346 0.000 2.233 236 I HA -0.056 4.245 4.170 0.219 0.000 0.243 236 I C 2.610 178.577 176.117 -0.250 0.000 1.093 236 I CA 1.347 62.497 61.300 -0.249 0.000 1.380 236 I CB -0.299 37.576 38.000 -0.207 0.000 1.067 236 I HN 0.594 nan 8.210 nan 0.000 0.413 237 W N -1.158 119.937 121.300 -0.342 0.000 2.915 237 W HA 0.347 5.146 4.660 0.231 0.000 0.276 237 W C 0.714 177.265 176.519 0.052 0.000 1.215 237 W CA -0.394 56.762 57.345 -0.315 0.000 1.514 237 W CB -0.548 28.475 29.460 -0.729 0.000 1.017 237 W HN -0.176 nan 8.180 nan 0.000 0.598 238 M N 1.954 121.294 119.600 -0.433 0.000 2.290 238 M HA 0.099 4.710 4.480 0.219 0.000 0.356 238 M C 1.535 177.824 176.300 -0.019 0.000 1.448 238 M CA 2.448 57.580 55.300 -0.280 0.000 0.993 238 M CB -0.033 32.253 32.600 -0.522 0.000 1.934 238 M HN 0.483 nan 8.290 nan 0.000 0.461 239 G N 3.068 111.872 108.800 0.007 0.000 2.284 239 G HA2 -0.320 3.771 3.960 0.219 0.000 0.247 239 G HA3 -0.320 3.771 3.960 0.219 0.000 0.247 239 G C 0.494 175.291 174.900 -0.172 0.000 1.012 239 G CA 0.365 45.393 45.100 -0.119 0.000 0.618 239 G HN 0.734 nan 8.290 nan 0.000 0.521 240 Y N 1.142 121.465 120.300 0.039 0.000 2.490 240 Y HA 0.455 5.136 4.550 0.218 0.000 0.285 240 Y C 1.743 177.723 175.900 0.133 0.000 1.117 240 Y CA 0.837 58.917 58.100 -0.034 0.000 1.262 240 Y CB 0.303 38.551 38.460 -0.352 0.000 1.043 240 Y HN 0.592 nan 8.280 nan 0.000 0.553 241 I N -2.648 118.150 120.570 0.380 0.000 2.689 241 I HA 0.611 4.912 4.170 0.219 0.000 0.299 241 I C -0.903 175.394 176.117 0.300 0.000 1.059 241 I CA -1.303 60.244 61.300 0.411 0.000 1.055 241 I CB 2.133 40.416 38.000 0.472 0.000 1.243 241 I HN -0.392 nan 8.210 nan 0.000 0.425 242 K N 2.484 122.991 120.400 0.179 0.000 2.281 242 K HA 0.434 4.885 4.320 0.219 0.000 0.242 242 K C -1.358 174.986 176.600 -0.427 0.000 0.971 242 K CA -0.571 55.601 56.287 -0.191 0.000 0.834 242 K CB 1.915 34.183 32.500 -0.388 0.000 1.181 242 K HN 0.768 nan 8.250 nan 0.000 0.435 243 D N 1.017 120.932 120.400 -0.808 0.000 2.552 243 D HA 0.190 4.962 4.640 0.219 0.000 0.285 243 D C -0.242 175.719 176.300 -0.566 0.000 1.206 243 D CA -0.224 53.233 54.000 -0.905 0.000 0.826 243 D CB -0.100 39.793 40.800 -1.512 0.000 1.179 243 D HN 0.296 nan 8.370 nan 0.000 0.508 244 Y N 0.314 120.506 120.300 -0.180 0.000 2.457 244 Y HA 0.103 4.783 4.550 0.217 0.000 0.292 244 Y C 1.878 177.706 175.900 -0.121 0.000 1.125 244 Y CA 0.528 58.536 58.100 -0.154 0.000 1.254 244 Y CB 0.281 38.615 38.460 -0.211 0.000 1.012 244 Y HN 0.267 nan 8.280 nan 0.000 0.555 245 E N -0.386 119.830 120.200 0.027 0.000 2.479 245 E HA 0.145 4.626 4.350 0.219 0.000 0.193 245 E C 1.265 177.864 176.600 -0.002 0.000 1.049 245 E CA 0.579 57.000 56.400 0.034 0.000 0.870 245 E CB -0.028 29.723 29.700 0.086 0.000 0.944 245 E HN 0.397 nan 8.360 nan 0.000 0.492 246 G N 1.675 110.435 108.800 -0.066 0.000 2.333 246 G HA2 -0.238 3.854 3.960 0.219 0.000 0.296 246 G HA3 -0.238 3.854 3.960 0.219 0.000 0.296 246 G C 0.575 175.470 174.900 -0.007 0.000 1.059 246 G CA 0.249 45.315 45.100 -0.056 0.000 1.050 246 G HN 0.435 nan 8.290 nan 0.000 0.508 247 G N -1.063 107.746 108.800 0.015 0.000 2.509 247 G HA2 0.670 4.761 3.960 0.219 0.000 0.269 247 G HA3 0.670 4.761 3.960 0.219 0.000 0.269 247 G C -0.002 174.985 174.900 0.145 0.000 1.416 247 G CA 0.261 45.418 45.100 0.096 0.000 1.052 247 G HN 0.669 nan 8.290 nan 0.000 0.542 248 T N 0.931 115.560 114.554 0.126 0.000 2.788 248 T HA 0.320 4.801 4.350 0.219 0.000 0.296 248 T C -0.182 174.518 174.700 0.001 0.000 1.009 248 T CA -0.283 61.863 62.100 0.076 0.000 0.949 248 T CB 1.216 70.100 68.868 0.028 0.000 0.946 248 T HN 0.351 nan 8.240 nan 0.000 0.453 249 L N 5.013 126.203 121.223 -0.055 0.000 2.499 249 L HA 0.392 4.863 4.340 0.219 0.000 0.273 249 L C -0.406 176.291 176.870 -0.289 0.000 1.195 249 L CA 0.926 55.518 54.840 -0.412 0.000 0.882 249 L CB -0.222 41.501 42.059 -0.561 0.000 1.133 249 L HN 0.652 nan 8.230 nan 0.000 0.483 250 M N 5.094 124.505 119.600 -0.315 0.000 2.501 250 M HA 0.428 5.039 4.480 0.219 0.000 0.293 250 M C -0.951 175.287 176.300 -0.104 0.000 1.192 250 M CA -0.528 54.682 55.300 -0.150 0.000 0.886 250 M CB 2.306 34.850 32.600 -0.094 0.000 1.710 250 M HN 0.627 nan 8.290 nan 0.000 0.457 251 Q N 1.163 120.927 119.800 -0.059 0.000 2.394 251 Q HA 0.646 5.118 4.340 0.219 0.000 0.273 251 Q C -2.027 173.827 176.000 -0.243 0.000 1.089 251 Q CA -0.654 55.071 55.803 -0.130 0.000 0.812 251 Q CB 3.002 31.633 28.738 -0.178 0.000 1.353 251 Q HN 0.905 nan 8.270 nan 0.000 0.438 252 C N 2.179 121.222 119.300 -0.429 0.000 2.396 252 C HA 0.708 5.300 4.460 0.219 0.000 0.321 252 C C -0.895 173.932 174.990 -0.270 0.000 1.233 252 C CA -0.194 58.474 59.018 -0.584 0.000 1.440 252 C CB 1.083 28.064 27.740 -1.265 0.000 2.110 252 C HN 0.817 nan 8.230 nan 0.000 0.473 253 S N 6.454 122.034 115.700 -0.200 0.000 2.438 253 S HA 0.674 5.275 4.470 0.219 0.000 0.316 253 S C -0.408 173.988 174.600 -0.340 0.000 1.084 253 S CA -0.439 57.622 58.200 -0.231 0.000 1.107 253 S CB 1.140 64.316 63.200 -0.041 0.000 0.981 253 S HN 0.753 nan 8.310 nan 0.000 0.466 254 M N 2.357 121.667 119.600 -0.483 0.000 2.753 254 M HA 0.553 5.164 4.480 0.219 0.000 0.299 254 M C -0.239 175.854 176.300 -0.345 0.000 1.219 254 M CA -0.537 54.543 55.300 -0.366 0.000 0.900 254 M CB 0.490 32.863 32.600 -0.378 0.000 1.628 254 M HN 0.436 nan 8.290 nan 0.000 0.502 255 L N 1.444 122.525 121.223 -0.236 0.000 2.472 255 L HA 0.362 4.833 4.340 0.219 0.000 0.260 255 L C -2.038 174.718 176.870 -0.190 0.000 1.209 255 L CA -1.788 52.940 54.840 -0.187 0.000 0.817 255 L CB -0.107 41.874 42.059 -0.129 0.000 1.106 255 L HN 0.380 nan 8.230 nan 0.000 0.479 256 P HA 0.047 nan 4.420 nan 0.000 0.271 256 P C -0.746 176.491 177.300 -0.104 0.000 1.244 256 P CA -0.560 62.463 63.100 -0.127 0.000 0.793 256 P CB 0.376 32.019 31.700 -0.096 0.000 0.984 257 R N 1.175 121.621 120.500 -0.090 0.000 2.619 257 R HA 0.006 4.477 4.340 0.219 0.000 0.268 257 R C 0.652 176.925 176.300 -0.045 0.000 0.990 257 R CA 0.626 56.686 56.100 -0.066 0.000 1.092 257 R CB -0.234 30.034 30.300 -0.053 0.000 0.935 257 R HN 0.415 nan 8.270 nan 0.000 0.415 258 I N 1.641 122.191 120.570 -0.034 0.000 4.300 258 I HA 0.140 4.441 4.170 0.219 0.000 0.234 258 I C 0.610 176.732 176.117 0.008 0.000 1.037 258 I CA -0.483 60.804 61.300 -0.022 0.000 1.620 258 I CB -0.172 37.807 38.000 -0.035 0.000 1.514 258 I HN 0.477 nan 8.210 nan 0.000 0.462 259 R N 0.863 121.365 120.500 0.002 0.000 2.543 259 R HA 0.158 4.629 4.340 0.219 0.000 0.277 259 R C -1.516 174.835 176.300 0.085 0.000 1.074 259 R CA 0.287 56.397 56.100 0.017 0.000 1.076 259 R CB 0.202 30.489 30.300 -0.022 0.000 0.993 259 R HN 0.218 nan 8.270 nan 0.000 0.459 260 Y N 4.181 124.457 120.300 -0.040 0.000 2.348 260 Y HA 0.289 4.969 4.550 0.217 0.000 0.321 260 Y C -1.121 174.764 175.900 -0.026 0.000 1.163 260 Y CA -0.646 57.433 58.100 -0.035 0.000 1.070 260 Y CB 0.973 39.413 38.460 -0.032 0.000 1.250 260 Y HN 0.600 nan 8.280 nan 0.000 0.425 261 L N 2.974 123.635 121.223 -0.936 0.000 2.658 261 L HA 0.332 4.803 4.340 0.219 0.000 0.201 261 L C -0.646 175.741 176.870 -0.805 0.000 1.050 261 L CA 0.132 54.581 54.840 -0.651 0.000 0.893 261 L CB 0.630 42.506 42.059 -0.306 0.000 1.503 261 L HN 0.688 nan 8.230 nan 0.000 0.485 262 D N 0.000 119.982 120.400 -0.697 0.000 6.856 262 D HA 0.000 4.771 4.640 0.219 0.000 0.175 262 D CA 0.000 53.785 54.000 -0.359 0.000 0.868 262 D CB 0.000 40.703 40.800 -0.162 0.000 0.688 262 D HN 0.000 nan 8.370 nan 0.000 0.683