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 1ep6_1_C DATA FIRST_RESID 123 DATA SEQUENCE ESDKTFPIML EGKINGYACV VGGKLFRPMH VEGKIDNDVL AALKTKKASK DATA SEQUENCE YDLEYADVPQ NMRADTFKYT HEKPQGYYSW HHGAVQYENG RFTVPKGVGA DATA SEQUENCE KGDSGRPILD NQGRVVAIVL GGVNEGSRTA LSVVMWNEKG VTVKYTPENC DATA SEQUENCE EQW 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 123 E HA 0.000 nan 4.350 nan 0.000 0.291 123 E C 0.000 176.553 176.600 -0.079 0.000 1.382 123 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 123 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 124 S N -0.715 114.930 115.700 -0.092 0.000 2.341 124 S HA -0.267 4.202 4.470 -0.001 0.000 0.227 124 S C 0.529 175.038 174.600 -0.153 0.000 1.298 124 S CA 2.878 61.020 58.200 -0.098 0.000 1.760 124 S CB -1.604 61.561 63.200 -0.058 0.000 2.404 124 S HN 1.010 nan 8.310 nan 0.000 0.661 125 D N 0.564 120.857 120.400 -0.179 0.000 2.473 125 D HA 0.580 5.220 4.640 -0.001 0.000 0.226 125 D C 0.660 176.762 176.300 -0.330 0.000 1.089 125 D CA -0.304 53.498 54.000 -0.331 0.000 0.883 125 D CB 1.291 41.881 40.800 -0.350 0.000 1.029 125 D HN 0.614 nan 8.370 nan 0.000 0.517 126 K N -0.093 120.098 120.400 -0.349 0.000 2.440 126 K HA 0.102 4.422 4.320 -0.001 0.000 0.207 126 K C 0.310 177.008 176.600 0.164 0.000 1.112 126 K CA 0.034 56.214 56.287 -0.178 0.000 1.036 126 K CB 1.151 33.127 32.500 -0.872 0.000 0.935 126 K HN 0.372 nan 8.250 nan 0.000 0.564 127 T N -1.246 113.296 114.554 -0.019 0.000 2.881 127 T HA 0.644 4.994 4.350 -0.001 0.000 0.290 127 T C -0.912 173.769 174.700 -0.032 0.000 1.000 127 T CA -0.708 61.538 62.100 0.244 0.000 0.978 127 T CB 0.855 69.899 68.868 0.294 0.000 0.997 127 T HN -0.147 nan 8.240 nan 0.000 0.443 128 F N 3.192 123.273 119.950 0.217 0.000 2.563 128 F HA 0.667 5.194 4.527 -0.000 0.000 0.316 128 F C -2.333 173.434 175.800 -0.056 0.000 1.076 128 F CA -2.702 55.358 58.000 0.101 0.000 0.921 128 F CB 2.007 41.031 39.000 0.039 0.000 1.209 128 F HN 0.379 nan 8.300 nan 0.000 0.462 129 P HA 0.272 nan 4.420 nan 0.000 0.275 129 P C -0.574 176.568 177.300 -0.264 0.000 1.228 129 P CA 0.027 62.761 63.100 -0.609 0.000 0.786 129 P CB 1.370 32.753 31.700 -0.529 0.000 0.927 130 I N 3.740 124.139 120.570 -0.285 0.000 2.307 130 I HA 0.197 4.366 4.170 -0.001 0.000 0.287 130 I C 0.773 176.824 176.117 -0.111 0.000 1.054 130 I CA -0.624 60.602 61.300 -0.124 0.000 1.218 130 I CB 0.592 38.552 38.000 -0.068 0.000 1.398 130 I HN 0.100 nan 8.210 nan 0.000 0.475 131 M N 7.091 126.643 119.600 -0.080 0.000 2.217 131 M HA 0.349 4.828 4.480 -0.001 0.000 0.354 131 M C -0.640 175.639 176.300 -0.035 0.000 1.225 131 M CA -0.457 54.809 55.300 -0.058 0.000 1.137 131 M CB 0.994 33.567 32.600 -0.044 0.000 1.576 131 M HN 0.359 nan 8.290 nan 0.000 0.461 132 L N 3.513 124.721 121.223 -0.026 0.000 2.528 132 L HA 0.324 4.664 4.340 -0.001 0.000 0.267 132 L C 0.079 176.945 176.870 -0.007 0.000 0.961 132 L CA 0.461 55.294 54.840 -0.012 0.000 0.866 132 L CB 1.096 43.152 42.059 -0.005 0.000 1.248 132 L HN 0.877 nan 8.230 nan 0.000 0.404 133 E N 3.754 123.951 120.200 -0.005 0.000 2.883 133 E HA -0.288 4.062 4.350 -0.001 0.000 0.271 133 E C 0.975 177.572 176.600 -0.004 0.000 1.049 133 E CA 0.982 57.380 56.400 -0.002 0.000 0.817 133 E CB -1.448 28.253 29.700 0.002 0.000 1.407 133 E HN 1.402 nan 8.360 nan 0.000 0.434 134 G N -1.482 107.312 108.800 -0.009 0.000 2.232 134 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.226 134 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.226 134 G C 0.372 175.264 174.900 -0.014 0.000 0.996 134 G CA 0.965 46.059 45.100 -0.010 0.000 0.626 134 G HN 0.757 nan 8.290 nan 0.000 0.509 135 K N 0.310 120.702 120.400 -0.013 0.000 2.132 135 K HA 0.881 5.201 4.320 -0.001 0.000 0.241 135 K C 0.181 176.762 176.600 -0.032 0.000 1.000 135 K CA -0.244 56.034 56.287 -0.015 0.000 0.911 135 K CB 0.698 33.197 32.500 -0.002 0.000 1.093 135 K HN 0.643 nan 8.250 nan 0.000 0.460 136 I N 2.354 122.901 120.570 -0.039 0.000 2.281 136 I HA 0.117 4.286 4.170 -0.001 0.000 0.293 136 I C 0.662 176.758 176.117 -0.034 0.000 1.085 136 I CA -0.298 60.952 61.300 -0.085 0.000 1.257 136 I CB 1.027 38.955 38.000 -0.119 0.000 1.430 136 I HN 0.819 nan 8.210 nan 0.000 0.489 137 N N 4.281 122.962 118.700 -0.031 0.000 2.463 137 N HA 0.111 4.851 4.740 -0.001 0.000 0.181 137 N C 0.395 175.939 175.510 0.055 0.000 1.078 137 N CA 0.638 53.701 53.050 0.021 0.000 0.902 137 N CB 0.490 38.986 38.487 0.015 0.000 0.970 137 N HN 0.832 nan 8.380 nan 0.000 0.451 138 G N -2.132 106.677 108.800 0.016 0.000 2.336 138 G HA2 0.253 4.213 3.960 -0.001 0.000 0.286 138 G HA3 0.253 4.213 3.960 -0.001 0.000 0.286 138 G C -2.084 172.829 174.900 0.021 0.000 1.269 138 G CA -0.770 44.416 45.100 0.143 0.000 0.873 138 G HN -0.001 nan 8.290 nan 0.000 0.494 139 Y N -0.450 119.902 120.300 0.086 0.000 2.581 139 Y HA 0.798 5.347 4.550 -0.001 0.000 0.345 139 Y C 0.455 176.443 175.900 0.147 0.000 1.036 139 Y CA -0.130 58.037 58.100 0.111 0.000 1.042 139 Y CB 2.446 40.969 38.460 0.104 0.000 1.289 139 Y HN 1.027 nan 8.280 nan 0.000 0.471 140 A N 0.824 123.846 122.820 0.337 0.000 2.413 140 A HA 0.907 5.227 4.320 -0.001 0.000 0.307 140 A C -1.065 176.771 177.584 0.420 0.000 1.087 140 A CA -0.538 51.685 52.037 0.310 0.000 0.750 140 A CB 0.786 19.905 19.000 0.200 0.000 1.296 140 A HN 1.143 nan 8.150 nan 0.000 0.423 141 C N -0.071 119.476 119.300 0.413 0.000 3.170 141 C HA 0.837 5.297 4.460 -0.001 0.000 0.319 141 C C -0.524 174.737 174.990 0.450 0.000 1.260 141 C CA -0.440 58.867 59.018 0.482 0.000 1.374 141 C CB 0.726 28.754 27.740 0.481 0.000 1.739 141 C HN 1.644 nan 8.230 nan 0.000 0.479 142 V N 1.039 121.213 119.914 0.433 0.000 2.350 142 V HA 0.846 4.965 4.120 -0.001 0.000 0.276 142 V C -0.425 175.907 176.094 0.395 0.000 1.028 142 V CA -0.199 62.291 62.300 0.318 0.000 0.860 142 V CB 0.624 32.563 31.823 0.193 0.000 0.990 142 V HN 0.901 nan 8.190 nan 0.000 0.453 143 V N 3.932 124.083 119.914 0.394 0.000 2.577 143 V HA 0.829 4.949 4.120 -0.001 0.000 0.303 143 V C 0.952 177.161 176.094 0.191 0.000 1.042 143 V CA 0.001 62.505 62.300 0.340 0.000 0.872 143 V CB 1.076 33.073 31.823 0.289 0.000 0.998 143 V HN 1.584 nan 8.190 nan 0.000 0.423 144 G N 3.309 112.207 108.800 0.164 0.000 2.370 144 G HA2 0.123 4.082 3.960 -0.001 0.000 0.293 144 G HA3 0.123 4.082 3.960 -0.001 0.000 0.293 144 G C 1.192 176.129 174.900 0.062 0.000 0.992 144 G CA 0.561 45.733 45.100 0.121 0.000 1.247 144 G HN 2.456 nan 8.290 nan 0.000 0.505 145 G N -0.931 107.908 108.800 0.064 0.000 2.200 145 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.267 145 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.267 145 G C 0.426 175.317 174.900 -0.015 0.000 0.993 145 G CA 1.554 46.670 45.100 0.027 0.000 0.701 145 G HN 1.045 nan 8.290 nan 0.000 0.524 146 K N -0.905 119.470 120.400 -0.043 0.000 2.375 146 K HA 0.659 4.979 4.320 -0.001 0.000 0.249 146 K C -0.691 175.756 176.600 -0.254 0.000 0.942 146 K CA -1.143 55.019 56.287 -0.208 0.000 0.806 146 K CB 2.049 34.290 32.500 -0.432 0.000 1.227 146 K HN 0.113 nan 8.250 nan 0.000 0.430 147 L N 2.979 124.023 121.223 -0.297 0.000 2.289 147 L HA 0.528 4.868 4.340 -0.001 0.000 0.285 147 L C -1.556 175.113 176.870 -0.336 0.000 1.049 147 L CA 0.267 55.005 54.840 -0.170 0.000 0.804 147 L CB 0.255 42.258 42.059 -0.094 0.000 1.195 147 L HN 0.457 nan 8.230 nan 0.000 0.428 148 F N 4.652 124.692 119.950 0.151 0.000 2.546 148 F HA 0.722 5.248 4.527 -0.001 0.000 0.320 148 F C -0.023 175.860 175.800 0.138 0.000 1.076 148 F CA -0.689 57.406 58.000 0.159 0.000 0.928 148 F CB 1.769 40.860 39.000 0.150 0.000 1.189 148 F HN 0.482 nan 8.300 nan 0.000 0.465 149 R N 3.007 123.705 120.500 0.330 0.000 2.522 149 R HA 0.386 4.726 4.340 -0.001 0.000 0.273 149 R C -3.381 173.015 176.300 0.160 0.000 1.133 149 R CA -1.796 54.422 56.100 0.198 0.000 0.969 149 R CB 2.307 32.678 30.300 0.117 0.000 1.235 149 R HN 0.236 nan 8.270 nan 0.000 0.433 150 P HA -0.003 nan 4.420 nan 0.000 0.265 150 P C 0.455 177.743 177.300 -0.021 0.000 1.193 150 P CA 0.112 63.222 63.100 0.016 0.000 0.765 150 P CB 0.559 32.170 31.700 -0.148 0.000 0.823 151 M N 3.951 123.589 119.600 0.063 0.000 2.254 151 M HA -0.143 4.337 4.480 -0.001 0.000 0.265 151 M C 1.598 177.931 176.300 0.055 0.000 1.066 151 M CA 1.511 56.856 55.300 0.074 0.000 1.123 151 M CB -0.289 32.384 32.600 0.122 0.000 1.388 151 M HN 0.466 nan 8.290 nan 0.000 0.425 152 H N -1.160 117.951 119.070 0.069 0.000 2.556 152 H HA 0.189 4.745 4.556 -0.001 0.000 0.268 152 H C -0.293 175.075 175.328 0.068 0.000 0.996 152 H CA 0.090 56.174 56.048 0.059 0.000 1.157 152 H CB -0.891 28.902 29.762 0.052 0.000 1.355 152 H HN 0.211 nan 8.280 nan 0.000 0.597 153 V N 1.853 121.599 119.914 -0.279 0.000 2.370 153 V HA 0.452 4.572 4.120 -0.001 0.000 0.279 153 V C 0.449 176.515 176.094 -0.047 0.000 1.029 153 V CA -0.056 62.149 62.300 -0.158 0.000 0.870 153 V CB 0.948 32.660 31.823 -0.186 0.000 0.984 153 V HN 0.650 nan 8.190 nan 0.000 0.451 154 E N 2.423 122.618 120.200 -0.009 0.000 2.227 154 E HA 0.864 5.214 4.350 -0.001 0.000 0.268 154 E C 0.295 176.891 176.600 -0.007 0.000 0.990 154 E CA -0.196 56.203 56.400 -0.001 0.000 0.856 154 E CB 1.805 31.513 29.700 0.013 0.000 1.159 154 E HN 1.815 nan 8.360 nan 0.000 0.401 155 G N -1.623 107.171 108.800 -0.010 0.000 2.353 155 G HA2 0.540 4.499 3.960 -0.001 0.000 0.424 155 G HA3 0.540 4.499 3.960 -0.001 0.000 0.424 155 G C -0.461 174.426 174.900 -0.022 0.000 1.320 155 G CA 0.210 45.300 45.100 -0.017 0.000 0.995 155 G HN 1.306 nan 8.290 nan 0.000 0.580 156 K N -0.211 120.173 120.400 -0.027 0.000 2.244 156 K HA 0.826 5.146 4.320 -0.001 0.000 0.260 156 K C 0.487 177.064 176.600 -0.037 0.000 0.951 156 K CA -0.573 55.695 56.287 -0.031 0.000 0.826 156 K CB 1.074 33.557 32.500 -0.029 0.000 1.108 156 K HN 0.945 nan 8.250 nan 0.000 0.433 157 I N 1.676 122.220 120.570 -0.043 0.000 2.775 157 I HA -0.090 4.080 4.170 -0.001 0.000 0.290 157 I C 0.611 176.702 176.117 -0.044 0.000 1.203 157 I CA 0.182 61.454 61.300 -0.047 0.000 1.433 157 I CB 0.894 38.843 38.000 -0.086 0.000 1.354 157 I HN 0.784 nan 8.210 nan 0.000 0.579 158 D N 6.352 126.753 120.400 0.002 0.000 2.885 158 D HA 0.025 4.664 4.640 -0.001 0.000 0.234 158 D C -0.371 175.962 176.300 0.054 0.000 1.129 158 D CA 0.475 54.499 54.000 0.039 0.000 0.991 158 D CB -0.214 40.630 40.800 0.074 0.000 1.137 158 D HN 0.417 nan 8.370 nan 0.000 0.459 159 N N 1.293 119.956 118.700 -0.063 0.000 3.127 159 N HA -0.048 4.692 4.740 -0.001 0.000 0.239 159 N C -0.076 175.354 175.510 -0.134 0.000 1.200 159 N CA -0.330 52.646 53.050 -0.124 0.000 0.924 159 N CB 1.046 39.294 38.487 -0.398 0.000 1.583 159 N HN -0.099 nan 8.380 nan 0.000 0.645 160 D N 1.825 122.180 120.400 -0.075 0.000 2.170 160 D HA -0.149 4.491 4.640 -0.001 0.000 0.193 160 D C 1.848 178.098 176.300 -0.084 0.000 1.004 160 D CA 1.370 55.331 54.000 -0.066 0.000 0.860 160 D CB 0.341 41.117 40.800 -0.040 0.000 0.931 160 D HN 0.345 nan 8.370 nan 0.000 0.448 161 V N 1.168 121.022 119.914 -0.100 0.000 2.295 161 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 161 V C 2.674 178.691 176.094 -0.129 0.000 1.049 161 V CA 1.316 63.555 62.300 -0.101 0.000 1.024 161 V CB -0.475 31.289 31.823 -0.098 0.000 0.648 161 V HN 0.185 nan 8.190 nan 0.000 0.447 162 L N -0.007 121.096 121.223 -0.200 0.000 2.131 162 L HA 0.005 4.344 4.340 -0.001 0.000 0.206 162 L C 2.682 179.465 176.870 -0.145 0.000 1.087 162 L CA 1.226 55.944 54.840 -0.203 0.000 0.767 162 L CB -0.821 41.033 42.059 -0.341 0.000 0.917 162 L HN 0.327 nan 8.230 nan 0.000 0.441 163 A N 0.248 122.985 122.820 -0.138 0.000 2.070 163 A HA -0.092 4.227 4.320 -0.001 0.000 0.220 163 A C 2.381 179.922 177.584 -0.072 0.000 1.159 163 A CA 1.640 53.621 52.037 -0.093 0.000 0.656 163 A CB -0.457 18.494 19.000 -0.080 0.000 0.800 163 A HN 0.405 nan 8.150 nan 0.000 0.453 164 A N -0.840 121.936 122.820 -0.074 0.000 2.132 164 A HA 0.417 4.736 4.320 -0.001 0.000 0.213 164 A C 0.917 178.467 177.584 -0.057 0.000 1.154 164 A CA -0.151 51.851 52.037 -0.058 0.000 0.753 164 A CB -0.227 18.742 19.000 -0.053 0.000 0.826 164 A HN 0.416 nan 8.150 nan 0.000 0.469 165 L N 1.120 122.302 121.223 -0.067 0.000 2.426 165 L HA 0.155 4.494 4.340 -0.001 0.000 0.271 165 L C 0.001 176.831 176.870 -0.066 0.000 1.169 165 L CA -0.385 54.416 54.840 -0.065 0.000 0.836 165 L CB 0.513 42.529 42.059 -0.072 0.000 1.112 165 L HN 0.081 nan 8.230 nan 0.000 0.465 166 K N 2.240 122.600 120.400 -0.066 0.000 2.258 166 K HA 0.278 4.598 4.320 -0.001 0.000 0.284 166 K C 0.070 176.608 176.600 -0.103 0.000 1.051 166 K CA -0.254 55.990 56.287 -0.073 0.000 0.923 166 K CB 1.344 33.807 32.500 -0.063 0.000 1.046 166 K HN 0.690 nan 8.250 nan 0.000 0.474 167 T N -0.082 114.402 114.554 -0.116 0.000 2.944 167 T HA 0.503 4.853 4.350 -0.001 0.000 0.284 167 T C 0.017 174.581 174.700 -0.227 0.000 1.010 167 T CA -0.868 61.124 62.100 -0.180 0.000 1.025 167 T CB 1.650 70.436 68.868 -0.136 0.000 1.079 167 T HN 0.283 nan 8.240 nan 0.000 0.516 168 K N 0.798 120.952 120.400 -0.410 0.000 2.208 168 K HA 0.580 4.900 4.320 -0.001 0.000 0.247 168 K C -0.787 175.617 176.600 -0.328 0.000 0.953 168 K CA -1.135 54.917 56.287 -0.392 0.000 0.837 168 K CB 1.406 33.561 32.500 -0.575 0.000 1.131 168 K HN 0.321 nan 8.250 nan 0.000 0.431 169 K N 0.743 121.060 120.400 -0.137 0.000 2.143 169 K HA 0.380 4.700 4.320 -0.001 0.000 0.272 169 K C -0.509 176.144 176.600 0.088 0.000 1.001 169 K CA -0.310 55.968 56.287 -0.015 0.000 0.915 169 K CB 1.653 34.156 32.500 0.005 0.000 1.047 169 K HN 0.692 nan 8.250 nan 0.000 0.458 170 A N 1.909 124.851 122.820 0.203 0.000 3.253 170 A HA 0.220 4.539 4.320 -0.001 0.000 0.290 170 A C 0.725 178.423 177.584 0.189 0.000 0.950 170 A CA -0.457 51.764 52.037 0.306 0.000 0.986 170 A CB -0.190 19.170 19.000 0.601 0.000 1.104 170 A HN 0.590 nan 8.150 nan 0.000 0.481 171 S N 0.658 116.411 115.700 0.088 0.000 2.389 171 S HA -0.280 4.189 4.470 -0.001 0.000 0.231 171 S C 2.555 177.145 174.600 -0.018 0.000 1.052 171 S CA 2.439 60.663 58.200 0.040 0.000 1.053 171 S CB -0.145 63.062 63.200 0.013 0.000 0.886 171 S HN 0.977 nan 8.310 nan 0.000 0.456 172 K N 0.183 120.504 120.400 -0.132 0.000 2.209 172 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 172 K C 1.399 177.852 176.600 -0.245 0.000 1.048 172 K CA 1.661 57.788 56.287 -0.267 0.000 0.940 172 K CB -0.968 31.244 32.500 -0.479 0.000 0.729 172 K HN 0.675 nan 8.250 nan 0.000 0.451 173 Y N -0.238 120.082 120.300 0.034 0.000 2.467 173 Y HA 0.238 4.788 4.550 -0.000 0.000 0.250 173 Y C 0.537 176.459 175.900 0.037 0.000 1.155 173 Y CA -0.886 57.222 58.100 0.013 0.000 1.249 173 Y CB -0.032 38.437 38.460 0.015 0.000 1.146 173 Y HN 0.506 nan 8.280 nan 0.000 0.524 174 D N 0.734 121.241 120.400 0.178 0.000 2.689 174 D HA -0.203 4.436 4.640 -0.001 0.000 0.237 174 D C -0.956 175.469 176.300 0.209 0.000 1.148 174 D CA 0.671 54.775 54.000 0.173 0.000 0.656 174 D CB -1.106 39.793 40.800 0.164 0.000 1.050 174 D HN 0.334 nan 8.370 nan 0.000 0.426 175 L N -0.235 121.136 121.223 0.246 0.000 2.359 175 L HA 0.630 4.970 4.340 -0.001 0.000 0.256 175 L C 0.117 177.154 176.870 0.277 0.000 1.026 175 L CA -0.989 54.021 54.840 0.284 0.000 0.828 175 L CB 2.171 44.455 42.059 0.375 0.000 1.406 175 L HN -0.035 nan 8.230 nan 0.000 0.413 176 E N 0.755 121.112 120.200 0.263 0.000 2.263 176 E HA 0.463 4.813 4.350 -0.001 0.000 0.268 176 E C -1.948 174.757 176.600 0.175 0.000 0.884 176 E CA -0.546 55.939 56.400 0.143 0.000 0.766 176 E CB 2.740 32.473 29.700 0.054 0.000 1.196 176 E HN 0.425 nan 8.360 nan 0.000 0.416 177 Y N 0.339 120.640 120.300 0.001 0.000 2.669 177 Y HA 0.899 5.449 4.550 -0.001 0.000 0.335 177 Y C -1.405 174.408 175.900 -0.145 0.000 1.116 177 Y CA -1.196 56.804 58.100 -0.165 0.000 1.081 177 Y CB 1.342 39.594 38.460 -0.346 0.000 1.297 177 Y HN 0.481 nan 8.280 nan 0.000 0.484 178 A N 0.978 123.778 122.820 -0.034 0.000 2.589 178 A HA 0.500 4.820 4.320 -0.001 0.000 0.296 178 A C -2.081 175.507 177.584 0.008 0.000 1.062 178 A CA -0.877 51.126 52.037 -0.056 0.000 0.686 178 A CB 1.250 20.191 19.000 -0.098 0.000 1.282 178 A HN 0.703 nan 8.150 nan 0.000 0.404 179 D N 1.834 122.251 120.400 0.028 0.000 2.339 179 D HA 0.380 5.019 4.640 -0.001 0.000 0.256 179 D C 0.950 177.239 176.300 -0.018 0.000 1.214 179 D CA 0.324 54.330 54.000 0.011 0.000 0.877 179 D CB 1.256 42.073 40.800 0.029 0.000 1.111 179 D HN 0.678 nan 8.370 nan 0.000 0.478 180 V N 1.998 121.895 119.914 -0.028 0.000 3.237 180 V HA 0.374 4.493 4.120 -0.001 0.000 0.305 180 V C -2.016 174.069 176.094 -0.016 0.000 1.096 180 V CA -1.257 61.027 62.300 -0.028 0.000 1.130 180 V CB -0.049 31.762 31.823 -0.021 0.000 1.048 180 V HN 0.373 nan 8.190 nan 0.000 0.484 181 P HA 0.090 nan 4.420 nan 0.000 0.274 181 P C 0.476 177.773 177.300 -0.004 0.000 1.264 181 P CA -0.086 63.007 63.100 -0.011 0.000 0.795 181 P CB 0.438 32.129 31.700 -0.015 0.000 1.064 182 Q N 0.405 120.204 119.800 -0.001 0.000 2.083 182 Q HA -0.092 4.248 4.340 -0.001 0.000 0.198 182 Q C 1.045 177.048 176.000 0.003 0.000 0.969 182 Q CA 1.015 56.820 55.803 0.003 0.000 0.838 182 Q CB -0.352 28.388 28.738 0.003 0.000 0.900 182 Q HN 0.536 nan 8.270 nan 0.000 0.436 183 N N -0.015 118.685 118.700 0.001 0.000 2.926 183 N HA -0.101 4.639 4.740 -0.001 0.000 0.284 183 N C 0.773 176.285 175.510 0.002 0.000 1.303 183 N CA 0.427 53.478 53.050 0.001 0.000 1.062 183 N CB 0.226 38.713 38.487 -0.001 0.000 1.389 183 N HN 0.329 nan 8.380 nan 0.000 0.538 184 M N -1.997 117.606 119.600 0.005 0.000 1.830 184 M HA -0.018 4.462 4.480 -0.001 0.000 0.399 184 M C 1.782 178.091 176.300 0.015 0.000 0.822 184 M CA 0.180 55.485 55.300 0.008 0.000 1.183 184 M CB 0.141 32.743 32.600 0.003 0.000 2.400 184 M HN 0.232 nan 8.290 nan 0.000 0.857 185 R N 0.971 121.480 120.500 0.016 0.000 2.139 185 R HA 0.063 4.403 4.340 -0.001 0.000 0.243 185 R C 1.672 177.990 176.300 0.030 0.000 1.145 185 R CA 2.231 58.346 56.100 0.024 0.000 0.976 185 R CB -1.808 28.505 30.300 0.021 0.000 0.866 185 R HN 0.637 nan 8.270 nan 0.000 0.449 186 A N 0.234 123.067 122.820 0.022 0.000 2.072 186 A HA 0.053 4.373 4.320 -0.001 0.000 0.216 186 A C 1.618 179.211 177.584 0.016 0.000 1.156 186 A CA 1.166 53.215 52.037 0.020 0.000 0.701 186 A CB -0.014 18.995 19.000 0.014 0.000 0.816 186 A HN 0.537 nan 8.150 nan 0.000 0.458 187 D N 0.162 120.569 120.400 0.011 0.000 2.395 187 D HA 0.114 4.754 4.640 -0.001 0.000 0.226 187 D C 0.576 176.867 176.300 -0.016 0.000 1.146 187 D CA 0.616 54.613 54.000 -0.004 0.000 0.830 187 D CB 0.003 40.803 40.800 0.000 0.000 0.958 187 D HN 0.441 nan 8.370 nan 0.000 0.501 188 T N -3.367 111.193 114.554 0.010 0.000 2.950 188 T HA 0.437 4.787 4.350 -0.001 0.000 0.288 188 T C 0.234 174.974 174.700 0.066 0.000 1.035 188 T CA -0.878 61.238 62.100 0.027 0.000 1.028 188 T CB 0.781 69.707 68.868 0.096 0.000 1.109 188 T HN -0.177 nan 8.240 nan 0.000 0.514 189 F N 1.374 121.389 119.950 0.108 0.000 2.628 189 F HA 0.437 4.964 4.527 -0.001 0.000 0.362 189 F C 1.282 177.143 175.800 0.102 0.000 1.148 189 F CA 0.381 58.443 58.000 0.102 0.000 1.352 189 F CB 0.080 39.154 39.000 0.122 0.000 1.081 189 F HN 0.934 nan 8.300 nan 0.000 0.605 190 K N 4.514 125.122 120.400 0.346 0.000 2.206 190 K HA 0.576 4.895 4.320 -0.001 0.000 0.264 190 K C -1.185 175.509 176.600 0.158 0.000 0.967 190 K CA -0.642 55.761 56.287 0.194 0.000 0.844 190 K CB 0.740 33.300 32.500 0.100 0.000 1.099 190 K HN 0.709 nan 8.250 nan 0.000 0.441 191 Y N -1.335 118.895 120.300 -0.116 0.000 2.631 191 Y HA 0.879 5.428 4.550 -0.000 0.000 0.328 191 Y C 0.196 175.985 175.900 -0.186 0.000 1.118 191 Y CA -0.826 57.136 58.100 -0.230 0.000 1.206 191 Y CB 2.122 40.224 38.460 -0.596 0.000 1.337 191 Y HN 0.649 nan 8.280 nan 0.000 0.515 192 T N -0.468 113.926 114.554 -0.266 0.000 2.853 192 T HA 0.194 4.544 4.350 -0.001 0.000 0.311 192 T C -0.181 174.531 174.700 0.021 0.000 1.307 192 T CA -0.383 61.569 62.100 -0.247 0.000 1.019 192 T CB 0.803 69.562 68.868 -0.181 0.000 1.264 192 T HN 1.014 nan 8.240 nan 0.000 0.497 193 H N 1.335 120.402 119.070 -0.005 0.000 2.562 193 H HA 0.319 4.874 4.556 -0.000 0.000 0.267 193 H C 0.070 175.416 175.328 0.031 0.000 0.959 193 H CA -0.033 56.077 56.048 0.103 0.000 1.204 193 H CB 0.038 29.856 29.762 0.094 0.000 1.430 193 H HN 0.613 nan 8.280 nan 0.000 0.545 194 E N 2.252 122.053 120.200 -0.665 0.000 2.463 194 E HA 0.033 4.382 4.350 -0.001 0.000 0.248 194 E C -0.452 176.044 176.600 -0.174 0.000 1.106 194 E CA 0.269 56.409 56.400 -0.433 0.000 0.946 194 E CB 0.366 29.850 29.700 -0.360 0.000 0.971 194 E HN 0.385 nan 8.360 nan 0.000 0.478 195 K N 4.305 124.605 120.400 -0.166 0.000 3.022 195 K HA 0.192 4.512 4.320 -0.001 0.000 0.178 195 K C -2.401 174.193 176.600 -0.010 0.000 1.089 195 K CA -1.400 54.719 56.287 -0.280 0.000 0.916 195 K CB 0.880 32.869 32.500 -0.852 0.000 1.159 195 K HN 0.357 nan 8.250 nan 0.000 0.592 196 P HA -0.062 nan 4.420 nan 0.000 0.271 196 P C -0.512 176.926 177.300 0.231 0.000 1.220 196 P CA -0.209 62.977 63.100 0.143 0.000 0.768 196 P CB 0.817 32.566 31.700 0.082 0.000 0.848 197 Q N 1.503 121.403 119.800 0.166 0.000 2.398 197 Q HA 0.251 4.591 4.340 -0.001 0.000 0.329 197 Q C 0.410 176.458 176.000 0.080 0.000 1.079 197 Q CA 1.325 57.191 55.803 0.105 0.000 1.041 197 Q CB -0.273 28.459 28.738 -0.010 0.000 1.084 197 Q HN 0.851 nan 8.270 nan 0.000 0.386 198 G N 2.503 111.340 108.800 0.062 0.000 2.368 198 G HA2 0.043 4.002 3.960 -0.001 0.000 0.269 198 G HA3 0.043 4.002 3.960 -0.001 0.000 0.269 198 G C -2.047 172.735 174.900 -0.197 0.000 1.291 198 G CA -0.897 44.152 45.100 -0.086 0.000 0.903 198 G HN 0.499 nan 8.290 nan 0.000 0.483 199 Y N -0.390 119.846 120.300 -0.108 0.000 2.335 199 Y HA 0.778 5.327 4.550 -0.000 0.000 0.323 199 Y C 0.160 175.810 175.900 -0.416 0.000 1.224 199 Y CA 0.009 58.061 58.100 -0.080 0.000 1.241 199 Y CB 1.410 39.840 38.460 -0.049 0.000 1.235 199 Y HN 0.578 nan 8.280 nan 0.000 0.492 200 Y N -0.931 119.519 120.300 0.249 0.000 2.818 200 Y HA 0.623 5.173 4.550 -0.000 0.000 0.322 200 Y C -0.384 175.626 175.900 0.184 0.000 1.323 200 Y CA -1.085 57.127 58.100 0.188 0.000 1.090 200 Y CB 1.858 40.434 38.460 0.193 0.000 1.328 200 Y HN 0.522 nan 8.280 nan 0.000 0.482 201 S N 0.221 116.117 115.700 0.325 0.000 2.638 201 S HA 0.844 5.313 4.470 -0.001 0.000 0.274 201 S C -1.900 172.917 174.600 0.360 0.000 1.157 201 S CA -0.668 57.714 58.200 0.304 0.000 0.826 201 S CB 2.785 66.109 63.200 0.208 0.000 1.139 201 S HN 1.068 nan 8.310 nan 0.000 0.474 202 W N 0.686 122.017 121.300 0.052 0.000 2.937 202 W HA 0.443 5.102 4.660 -0.001 0.000 0.360 202 W C 0.336 176.846 176.519 -0.014 0.000 1.215 202 W CA -0.565 56.790 57.345 0.017 0.000 1.183 202 W CB -0.414 29.061 29.460 0.025 0.000 1.458 202 W HN 0.894 nan 8.180 nan 0.000 0.574 203 H N 0.285 119.162 119.070 -0.322 0.000 2.496 203 H HA -0.170 4.386 4.556 -0.000 0.000 0.296 203 H C 0.788 175.597 175.328 -0.864 0.000 1.107 203 H CA 2.432 58.110 56.048 -0.617 0.000 1.263 203 H CB 0.119 29.428 29.762 -0.754 0.000 1.369 203 H HN 0.337 nan 8.280 nan 0.000 0.541 204 H N -1.076 117.398 119.070 -0.994 0.000 2.586 204 H HA 0.249 4.805 4.556 -0.001 0.000 0.273 204 H C 1.371 176.583 175.328 -0.193 0.000 0.997 204 H CA 0.722 56.390 56.048 -0.633 0.000 1.177 204 H CB 1.032 30.339 29.762 -0.758 0.000 1.471 204 H HN 0.576 nan 8.280 nan 0.000 0.538 205 G N 0.434 109.262 108.800 0.047 0.000 2.250 205 G HA2 0.022 3.982 3.960 -0.001 0.000 0.196 205 G HA3 0.022 3.982 3.960 -0.001 0.000 0.196 205 G C -0.921 174.214 174.900 0.391 0.000 1.308 205 G CA -0.404 44.821 45.100 0.208 0.000 1.207 205 G HN 0.434 nan 8.290 nan 0.000 0.505 206 A N -0.732 122.281 122.820 0.322 0.000 2.388 206 A HA 0.699 5.019 4.320 -0.001 0.000 0.257 206 A C 0.064 177.844 177.584 0.326 0.000 1.095 206 A CA 0.463 52.692 52.037 0.320 0.000 0.791 206 A CB 0.835 20.003 19.000 0.281 0.000 1.029 206 A HN 1.810 nan 8.150 nan 0.000 0.489 207 V N 2.586 122.673 119.914 0.289 0.000 2.760 207 V HA 0.388 4.508 4.120 -0.001 0.000 0.309 207 V C -0.462 175.797 176.094 0.275 0.000 1.077 207 V CA -0.590 61.828 62.300 0.196 0.000 0.910 207 V CB 1.792 33.651 31.823 0.060 0.000 1.008 207 V HN 1.006 nan 8.190 nan 0.000 0.424 208 Q N 2.536 122.443 119.800 0.179 0.000 2.333 208 Q HA 0.542 4.882 4.340 -0.001 0.000 0.267 208 Q C -1.759 174.279 176.000 0.062 0.000 1.012 208 Q CA -0.708 55.135 55.803 0.067 0.000 0.824 208 Q CB 2.957 31.629 28.738 -0.110 0.000 1.290 208 Q HN 0.734 nan 8.270 nan 0.000 0.449 209 Y N 1.886 122.127 120.300 -0.099 0.000 2.328 209 Y HA 0.397 4.947 4.550 -0.001 0.000 0.337 209 Y C -0.884 174.834 175.900 -0.303 0.000 0.966 209 Y CA -0.431 57.413 58.100 -0.428 0.000 1.136 209 Y CB 1.201 39.266 38.460 -0.658 0.000 1.170 209 Y HN 0.678 nan 8.280 nan 0.000 0.470 210 E N 4.711 124.370 120.200 -0.901 0.000 2.397 210 E HA 0.231 4.581 4.350 -0.001 0.000 0.293 210 E C -1.019 175.181 176.600 -0.667 0.000 0.930 210 E CA -0.492 55.537 56.400 -0.618 0.000 0.793 210 E CB 0.706 30.202 29.700 -0.340 0.000 1.259 210 E HN 0.769 nan 8.360 nan 0.000 0.406 211 N N 2.627 120.997 118.700 -0.550 0.000 2.780 211 N HA -0.180 4.560 4.740 -0.001 0.000 0.248 211 N C 0.378 175.559 175.510 -0.549 0.000 1.102 211 N CA 1.525 54.319 53.050 -0.427 0.000 0.697 211 N CB -1.097 37.205 38.487 -0.308 0.000 1.028 211 N HN 0.936 nan 8.380 nan 0.000 0.554 212 G N -0.851 107.491 108.800 -0.762 0.000 2.225 212 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.267 212 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.267 212 G C 0.008 174.396 174.900 -0.854 0.000 1.024 212 G CA 0.853 45.578 45.100 -0.625 0.000 0.784 212 G HN 0.583 nan 8.290 nan 0.000 0.507 213 R N -1.493 118.386 120.500 -1.035 0.000 2.621 213 R HA 0.610 4.950 4.340 -0.001 0.000 0.284 213 R C -1.017 174.931 176.300 -0.586 0.000 0.998 213 R CA -0.819 54.858 56.100 -0.704 0.000 0.895 213 R CB 1.210 31.233 30.300 -0.463 0.000 1.195 213 R HN 0.046 nan 8.270 nan 0.000 0.450 214 F N 0.986 120.859 119.950 -0.128 0.000 2.404 214 F HA 0.433 4.959 4.527 -0.001 0.000 0.339 214 F C 0.693 176.438 175.800 -0.091 0.000 1.105 214 F CA -0.034 57.930 58.000 -0.060 0.000 1.087 214 F CB 2.099 41.054 39.000 -0.075 0.000 1.143 214 F HN 0.419 nan 8.300 nan 0.000 0.491 215 T N 0.365 114.982 114.554 0.105 0.000 2.903 215 T HA 0.812 5.162 4.350 -0.001 0.000 0.299 215 T C -0.808 173.929 174.700 0.063 0.000 1.093 215 T CA -0.895 61.238 62.100 0.056 0.000 1.002 215 T CB 1.449 70.326 68.868 0.015 0.000 1.127 215 T HN 0.580 nan 8.240 nan 0.000 0.488 216 V N -2.244 117.723 119.914 0.089 0.000 3.102 216 V HA 0.871 4.991 4.120 -0.001 0.000 0.312 216 V C -3.193 172.995 176.094 0.156 0.000 1.135 216 V CA -3.259 59.128 62.300 0.145 0.000 1.022 216 V CB 1.379 33.333 31.823 0.218 0.000 1.056 216 V HN 0.740 nan 8.190 nan 0.000 0.436 217 P HA 0.350 nan 4.420 nan 0.000 0.270 217 P C -0.159 177.216 177.300 0.124 0.000 1.223 217 P CA 0.233 63.412 63.100 0.132 0.000 0.785 217 P CB 0.167 31.946 31.700 0.131 0.000 0.923 218 K N 0.840 121.297 120.400 0.095 0.000 2.355 218 K HA 0.424 4.744 4.320 -0.001 0.000 0.270 218 K C 1.325 177.966 176.600 0.069 0.000 1.003 218 K CA 0.143 56.481 56.287 0.085 0.000 0.957 218 K CB -1.329 31.210 32.500 0.066 0.000 0.939 218 K HN 0.952 nan 8.250 nan 0.000 0.482 219 G N -0.829 108.006 108.800 0.059 0.000 2.179 219 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.260 219 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.260 219 G C 0.074 174.964 174.900 -0.016 0.000 0.977 219 G CA 0.286 45.398 45.100 0.021 0.000 0.641 219 G HN 1.338 nan 8.290 nan 0.000 0.533 220 V N 0.310 120.233 119.914 0.015 0.000 2.555 220 V HA 0.870 4.990 4.120 -0.001 0.000 0.302 220 V C 0.816 176.874 176.094 -0.059 0.000 1.038 220 V CA 0.324 62.602 62.300 -0.036 0.000 0.887 220 V CB 1.261 33.148 31.823 0.107 0.000 0.991 220 V HN 2.056 nan 8.190 nan 0.000 0.434 221 G N 3.182 111.766 108.800 -0.361 0.000 3.019 221 G HA2 0.482 4.441 3.960 -0.001 0.000 0.686 221 G HA3 0.482 4.441 3.960 -0.001 0.000 0.686 221 G C -0.479 173.744 174.900 -1.128 0.000 1.056 221 G CA 0.049 44.798 45.100 -0.585 0.000 0.774 221 G HN 1.991 nan 8.290 nan 0.000 0.583 222 A N 1.011 122.952 122.820 -1.464 0.000 2.457 222 A HA 1.075 5.395 4.320 -0.001 0.000 0.305 222 A C 0.410 177.430 177.584 -0.939 0.000 1.110 222 A CA 0.555 51.746 52.037 -1.410 0.000 0.616 222 A CB -0.529 18.140 19.000 -0.551 0.000 1.371 222 A HN 2.687 nan 8.150 nan 0.000 0.525 223 K N -0.434 119.747 120.400 -0.365 0.000 2.504 223 K HA 0.465 4.784 4.320 -0.001 0.000 0.278 223 K C 1.574 178.188 176.600 0.023 0.000 1.025 223 K CA 1.232 57.531 56.287 0.021 0.000 1.093 223 K CB -1.107 31.443 32.500 0.083 0.000 0.873 223 K HN 2.765 nan 8.250 nan 0.000 0.483 224 G N 0.960 109.850 108.800 0.151 0.000 2.211 224 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.201 224 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.201 224 G C 0.666 175.733 174.900 0.278 0.000 0.997 224 G CA 0.432 45.640 45.100 0.180 0.000 0.652 224 G HN 0.706 nan 8.290 nan 0.000 0.500 225 D N 0.796 121.339 120.400 0.239 0.000 2.367 225 D HA 0.183 4.822 4.640 -0.001 0.000 0.207 225 D C 1.109 177.661 176.300 0.421 0.000 1.034 225 D CA 0.455 54.623 54.000 0.280 0.000 0.861 225 D CB 0.283 41.243 40.800 0.267 0.000 0.943 225 D HN 0.281 nan 8.370 nan 0.000 0.515 226 S N -0.221 115.757 115.700 0.463 0.000 2.546 226 S HA 0.317 4.787 4.470 -0.001 0.000 0.290 226 S C 1.383 176.167 174.600 0.306 0.000 1.262 226 S CA 0.790 59.225 58.200 0.392 0.000 1.083 226 S CB 0.726 64.136 63.200 0.351 0.000 0.859 226 S HN 0.492 nan 8.310 nan 0.000 0.495 227 G N 3.914 112.872 108.800 0.263 0.000 2.316 227 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.203 227 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.203 227 G C 0.040 175.079 174.900 0.233 0.000 0.999 227 G CA -0.699 44.552 45.100 0.251 0.000 0.649 227 G HN 0.616 nan 8.290 nan 0.000 0.489 228 R N 2.161 122.783 120.500 0.203 0.000 2.537 228 R HA 0.383 4.723 4.340 -0.001 0.000 0.280 228 R C -2.142 174.245 176.300 0.144 0.000 1.058 228 R CA -0.524 55.650 56.100 0.124 0.000 1.057 228 R CB 0.675 31.060 30.300 0.142 0.000 0.973 228 R HN 0.267 nan 8.270 nan 0.000 0.438 229 P HA 0.300 nan 4.420 nan 0.000 0.283 229 P C -0.634 176.650 177.300 -0.027 0.000 1.271 229 P CA -0.408 62.666 63.100 -0.043 0.000 0.841 229 P CB 1.234 32.816 31.700 -0.197 0.000 1.122 230 I N 1.456 121.932 120.570 -0.158 0.000 2.433 230 I HA 0.396 4.565 4.170 -0.001 0.000 0.292 230 I C 0.127 176.176 176.117 -0.114 0.000 1.001 230 I CA -0.934 60.269 61.300 -0.161 0.000 1.119 230 I CB 1.427 39.121 38.000 -0.509 0.000 1.289 230 I HN 0.107 nan 8.210 nan 0.000 0.438 231 L N 4.243 125.482 121.223 0.027 0.000 2.323 231 L HA 0.567 4.906 4.340 -0.001 0.000 0.265 231 L C -0.704 176.317 176.870 0.251 0.000 1.012 231 L CA -1.067 53.814 54.840 0.069 0.000 0.820 231 L CB 1.636 43.715 42.059 0.032 0.000 1.334 231 L HN 0.537 nan 8.230 nan 0.000 0.427 232 D N -0.535 120.009 120.400 0.239 0.000 2.506 232 D HA 0.067 4.707 4.640 -0.001 0.000 0.272 232 D C 0.790 177.132 176.300 0.070 0.000 1.214 232 D CA -0.669 53.467 54.000 0.228 0.000 1.067 232 D CB 0.170 41.110 40.800 0.233 0.000 1.117 232 D HN 0.572 nan 8.370 nan 0.000 0.578 233 N N -0.476 118.213 118.700 -0.018 0.000 2.430 233 N HA -0.254 4.486 4.740 -0.001 0.000 0.186 233 N C 0.795 176.315 175.510 0.017 0.000 1.032 233 N CA 1.191 54.233 53.050 -0.013 0.000 0.893 233 N CB -0.429 38.031 38.487 -0.045 0.000 0.957 233 N HN 0.586 nan 8.380 nan 0.000 0.442 234 Q N -0.897 118.922 119.800 0.031 0.000 2.280 234 Q HA 0.236 4.575 4.340 -0.001 0.000 0.201 234 Q C 0.274 176.315 176.000 0.067 0.000 0.890 234 Q CA 0.204 56.030 55.803 0.039 0.000 0.947 234 Q CB 0.300 29.055 28.738 0.027 0.000 1.081 234 Q HN 0.576 nan 8.270 nan 0.000 0.502 235 G N 1.996 110.847 108.800 0.086 0.000 2.176 235 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.252 235 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.252 235 G C -0.245 174.744 174.900 0.149 0.000 1.024 235 G CA -0.041 45.137 45.100 0.130 0.000 0.755 235 G HN 0.217 nan 8.290 nan 0.000 0.507 236 R N -0.536 120.018 120.500 0.091 0.000 2.407 236 R HA 0.558 4.897 4.340 -0.001 0.000 0.303 236 R C 0.328 176.625 176.300 -0.006 0.000 0.981 236 R CA -0.905 55.234 56.100 0.065 0.000 0.905 236 R CB 2.003 32.326 30.300 0.039 0.000 1.099 236 R HN 0.063 nan 8.270 nan 0.000 0.459 237 V N 3.320 123.189 119.914 -0.076 0.000 2.637 237 V HA -0.013 4.107 4.120 -0.001 0.000 0.296 237 V C 1.197 177.333 176.094 0.070 0.000 1.046 237 V CA 0.254 62.483 62.300 -0.118 0.000 1.066 237 V CB 1.362 33.079 31.823 -0.178 0.000 0.968 237 V HN 0.798 nan 8.190 nan 0.000 0.483 238 V N 1.088 121.033 119.914 0.051 0.000 3.502 238 V HA 0.843 4.963 4.120 -0.001 0.000 0.288 238 V C 0.337 176.472 176.094 0.069 0.000 1.461 238 V CA 0.501 62.867 62.300 0.110 0.000 1.029 238 V CB -0.023 31.769 31.823 -0.052 0.000 0.843 238 V HN 1.121 nan 8.190 nan 0.000 0.438 239 A N 0.095 122.858 122.820 -0.095 0.000 2.569 239 A HA 0.768 5.087 4.320 -0.001 0.000 0.292 239 A C -1.566 175.842 177.584 -0.294 0.000 1.032 239 A CA -0.492 51.350 52.037 -0.326 0.000 0.669 239 A CB 0.964 19.586 19.000 -0.631 0.000 1.290 239 A HN 0.251 nan 8.150 nan 0.000 0.422 240 I N 1.448 121.836 120.570 -0.303 0.000 2.433 240 I HA 0.403 4.573 4.170 -0.001 0.000 0.292 240 I C -0.298 175.735 176.117 -0.140 0.000 1.001 240 I CA -1.137 60.058 61.300 -0.176 0.000 1.119 240 I CB 1.929 39.830 38.000 -0.165 0.000 1.289 240 I HN 0.400 nan 8.210 nan 0.000 0.438 241 V N 7.086 126.978 119.914 -0.036 0.000 2.572 241 V HA 0.108 4.228 4.120 -0.001 0.000 0.291 241 V C 0.906 177.068 176.094 0.114 0.000 1.039 241 V CA 0.232 62.553 62.300 0.033 0.000 1.055 241 V CB 1.261 33.200 31.823 0.193 0.000 0.969 241 V HN 0.674 nan 8.190 nan 0.000 0.482 242 L N 3.364 124.620 121.223 0.055 0.000 2.577 242 L HA 0.556 4.896 4.340 -0.001 0.000 0.225 242 L C 1.012 177.894 176.870 0.019 0.000 1.053 242 L CA 0.799 55.702 54.840 0.106 0.000 0.866 242 L CB 0.574 42.656 42.059 0.038 0.000 1.132 242 L HN 0.850 nan 8.230 nan 0.000 0.486 243 G N -1.046 107.601 108.800 -0.254 0.000 2.427 243 G HA2 0.522 4.481 3.960 -0.001 0.000 0.306 243 G HA3 0.522 4.481 3.960 -0.001 0.000 0.306 243 G C -1.624 172.492 174.900 -1.307 0.000 1.280 243 G CA 0.054 44.643 45.100 -0.853 0.000 0.837 243 G HN 0.103 nan 8.290 nan 0.000 0.482 244 G N -2.193 105.621 108.800 -1.643 0.000 2.579 244 G HA2 0.673 4.633 3.960 -0.001 0.000 0.292 244 G HA3 0.673 4.633 3.960 -0.001 0.000 0.292 244 G C -1.988 172.675 174.900 -0.395 0.000 1.484 244 G CA 0.229 44.766 45.100 -0.938 0.000 0.813 244 G HN 1.781 nan 8.290 nan 0.000 0.515 245 V N 0.710 120.551 119.914 -0.122 0.000 2.612 245 V HA 0.644 4.763 4.120 -0.001 0.000 0.301 245 V C -0.472 175.654 176.094 0.054 0.000 1.059 245 V CA -1.035 61.257 62.300 -0.015 0.000 0.886 245 V CB 1.514 33.302 31.823 -0.059 0.000 1.007 245 V HN 0.920 nan 8.190 nan 0.000 0.426 246 N N 4.623 123.381 118.700 0.097 0.000 2.492 246 N HA 0.219 4.958 4.740 -0.001 0.000 0.262 246 N C -0.050 175.492 175.510 0.053 0.000 1.202 246 N CA 0.518 53.623 53.050 0.092 0.000 0.926 246 N CB 0.652 39.198 38.487 0.097 0.000 1.078 246 N HN 0.794 nan 8.380 nan 0.000 0.454 247 E N 2.193 122.421 120.200 0.047 0.000 4.129 247 E HA 0.297 4.647 4.350 -0.001 0.000 0.222 247 E C 0.386 177.003 176.600 0.028 0.000 1.179 247 E CA -0.354 56.063 56.400 0.029 0.000 1.334 247 E CB 0.300 30.012 29.700 0.021 0.000 1.202 247 E HN 0.875 nan 8.360 nan 0.000 0.428 248 G N 1.830 110.649 108.800 0.032 0.000 2.662 248 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.236 248 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.236 248 G C 0.995 175.917 174.900 0.037 0.000 1.212 248 G CA 0.095 45.212 45.100 0.029 0.000 0.968 248 G HN 0.439 nan 8.290 nan 0.000 0.576 249 S N 0.690 116.410 115.700 0.034 0.000 2.527 249 S HA 0.294 4.764 4.470 -0.001 0.000 0.222 249 S C 1.044 175.675 174.600 0.052 0.000 0.985 249 S CA 1.188 59.413 58.200 0.041 0.000 0.921 249 S CB 0.036 63.258 63.200 0.035 0.000 0.772 249 S HN 0.727 nan 8.310 nan 0.000 0.529 250 R N 0.612 121.142 120.500 0.050 0.000 2.778 250 R HA 0.555 4.895 4.340 -0.001 0.000 0.277 250 R C -1.151 175.192 176.300 0.073 0.000 0.977 250 R CA -0.365 55.771 56.100 0.060 0.000 0.950 250 R CB 1.516 31.838 30.300 0.038 0.000 1.165 250 R HN 0.063 nan 8.270 nan 0.000 0.474 251 T N 1.230 115.845 114.554 0.101 0.000 2.786 251 T HA 0.417 4.766 4.350 -0.001 0.000 0.283 251 T C -0.331 174.431 174.700 0.104 0.000 0.992 251 T CA -0.490 61.686 62.100 0.127 0.000 0.954 251 T CB 1.524 70.521 68.868 0.215 0.000 0.934 251 T HN 0.639 nan 8.240 nan 0.000 0.440 252 A N 4.431 127.290 122.820 0.065 0.000 2.366 252 A HA 0.688 5.007 4.320 -0.001 0.000 0.272 252 A C -0.106 177.486 177.584 0.013 0.000 1.135 252 A CA -0.511 51.555 52.037 0.049 0.000 0.804 252 A CB 0.089 19.118 19.000 0.049 0.000 1.064 252 A HN 0.850 nan 8.150 nan 0.000 0.499 253 L N 1.981 123.226 121.223 0.036 0.000 2.322 253 L HA 0.463 4.803 4.340 -0.001 0.000 0.279 253 L C 0.734 177.609 176.870 0.008 0.000 1.036 253 L CA -0.475 54.339 54.840 -0.044 0.000 0.807 253 L CB 1.808 43.836 42.059 -0.050 0.000 1.226 253 L HN 0.692 nan 8.230 nan 0.000 0.433 254 S N 2.612 118.233 115.700 -0.132 0.000 2.475 254 S HA 0.649 5.119 4.470 -0.001 0.000 0.281 254 S C -0.411 174.153 174.600 -0.059 0.000 1.198 254 S CA -0.612 57.526 58.200 -0.103 0.000 1.063 254 S CB 0.701 63.771 63.200 -0.217 0.000 0.972 254 S HN 0.454 nan 8.310 nan 0.000 0.486 255 V N 2.555 122.476 119.914 0.012 0.000 3.156 255 V HA 0.857 4.977 4.120 -0.001 0.000 0.310 255 V C -1.062 174.966 176.094 -0.111 0.000 1.234 255 V CA -0.815 61.445 62.300 -0.067 0.000 1.065 255 V CB 1.640 33.396 31.823 -0.111 0.000 1.088 255 V HN 0.527 nan 8.190 nan 0.000 0.451 256 V N 2.760 122.514 119.914 -0.266 0.000 2.487 256 V HA 0.743 4.863 4.120 -0.001 0.000 0.298 256 V C 0.033 175.654 176.094 -0.788 0.000 1.028 256 V CA -0.009 62.016 62.300 -0.459 0.000 0.860 256 V CB 1.282 32.810 31.823 -0.491 0.000 0.991 256 V HN 1.132 nan 8.190 nan 0.000 0.427 257 M N 2.601 121.647 119.600 -0.923 0.000 3.502 257 M HA 0.747 5.227 4.480 -0.001 0.000 0.310 257 M C -1.932 173.626 176.300 -1.237 0.000 1.458 257 M CA -0.778 53.856 55.300 -1.110 0.000 0.782 257 M CB 2.481 34.888 32.600 -0.321 0.000 1.942 257 M HN 0.423 nan 8.290 nan 0.000 0.438 258 W N 1.311 122.616 121.300 0.009 0.000 3.107 258 W HA 0.412 5.072 4.660 -0.000 0.000 0.331 258 W C -1.177 175.402 176.519 0.100 0.000 1.204 258 W CA -0.662 56.721 57.345 0.063 0.000 1.184 258 W CB 1.801 31.368 29.460 0.177 0.000 1.421 258 W HN 0.848 nan 8.180 nan 0.000 0.544 259 N N -0.915 117.952 118.700 0.278 0.000 2.604 259 N HA 0.427 5.167 4.740 -0.001 0.000 0.297 259 N C -0.077 175.470 175.510 0.061 0.000 1.266 259 N CA -0.549 52.610 53.050 0.181 0.000 0.961 259 N CB -0.074 38.472 38.487 0.099 0.000 1.166 259 N HN 0.381 nan 8.380 nan 0.000 0.601 260 E N -1.930 118.220 120.200 -0.084 0.000 2.323 260 E HA 0.425 4.774 4.350 -0.001 0.000 0.313 260 E C 0.585 177.033 176.600 -0.253 0.000 1.236 260 E CA 0.145 56.247 56.400 -0.496 0.000 1.333 260 E CB -1.635 27.919 29.700 -0.243 0.000 1.138 260 E HN 0.924 nan 8.360 nan 0.000 0.492 261 K N -1.285 119.009 120.400 -0.176 0.000 2.200 261 K HA 0.471 4.791 4.320 -0.001 0.000 0.138 261 K C 1.578 178.185 176.600 0.010 0.000 1.827 261 K CA 0.736 56.985 56.287 -0.063 0.000 1.007 261 K CB -1.069 31.423 32.500 -0.014 0.000 1.824 261 K HN 1.898 nan 8.250 nan 0.000 0.423 262 G N -0.030 108.797 108.800 0.046 0.000 2.168 262 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.263 262 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.263 262 G C 0.427 175.477 174.900 0.250 0.000 0.977 262 G CA 0.332 45.526 45.100 0.156 0.000 0.659 262 G HN 1.229 nan 8.290 nan 0.000 0.533 263 V N 1.899 121.941 119.914 0.215 0.000 2.470 263 V HA 0.369 4.488 4.120 -0.001 0.000 0.276 263 V C 1.162 177.385 176.094 0.214 0.000 1.040 263 V CA 0.370 62.788 62.300 0.198 0.000 1.008 263 V CB 1.100 32.999 31.823 0.128 0.000 0.990 263 V HN 0.311 nan 8.190 nan 0.000 0.477 264 T N 5.587 120.218 114.554 0.129 0.000 2.870 264 T HA 0.371 4.721 4.350 -0.001 0.000 0.300 264 T C -0.021 174.521 174.700 -0.263 0.000 0.989 264 T CA 0.038 61.958 62.100 -0.302 0.000 1.139 264 T CB 0.780 69.276 68.868 -0.619 0.000 0.920 264 T HN 0.428 nan 8.240 nan 0.000 0.537 265 V N 3.729 123.419 119.914 -0.374 0.000 2.914 265 V HA 0.581 4.701 4.120 -0.001 0.000 0.314 265 V C -0.121 175.904 176.094 -0.115 0.000 1.084 265 V CA -0.994 61.250 62.300 -0.093 0.000 0.963 265 V CB 2.297 34.093 31.823 -0.045 0.000 1.025 265 V HN 0.734 nan 8.190 nan 0.000 0.432 266 K N 2.574 123.018 120.400 0.073 0.000 2.413 266 K HA 0.506 4.826 4.320 -0.001 0.000 0.257 266 K C -2.108 174.533 176.600 0.069 0.000 0.946 266 K CA -0.571 55.751 56.287 0.057 0.000 0.823 266 K CB 1.591 34.177 32.500 0.144 0.000 1.109 266 K HN 0.691 nan 8.250 nan 0.000 0.427 267 Y N 2.364 122.637 120.300 -0.046 0.000 2.364 267 Y HA 0.404 4.954 4.550 -0.000 0.000 0.340 267 Y C -1.321 174.547 175.900 -0.053 0.000 0.975 267 Y CA -0.250 57.828 58.100 -0.037 0.000 1.089 267 Y CB 2.005 40.456 38.460 -0.016 0.000 1.192 267 Y HN 0.525 nan 8.280 nan 0.000 0.454 268 T N 8.198 122.230 114.554 -0.871 0.000 2.965 268 T HA 0.355 4.705 4.350 -0.001 0.000 0.306 268 T C -2.741 171.542 174.700 -0.695 0.000 0.991 268 T CA -1.248 60.488 62.100 -0.606 0.000 1.001 268 T CB 1.325 69.994 68.868 -0.333 0.000 0.984 268 T HN 0.407 nan 8.240 nan 0.000 0.446 269 P HA 0.395 nan 4.420 nan 0.000 0.271 269 P C 0.347 177.521 177.300 -0.209 0.000 1.233 269 P CA -0.185 62.747 63.100 -0.280 0.000 0.789 269 P CB 0.317 31.959 31.700 -0.097 0.000 0.951 270 E N 1.282 121.401 120.200 -0.135 0.000 2.415 270 E HA 0.002 4.352 4.350 -0.001 0.000 0.262 270 E C 0.628 177.171 176.600 -0.094 0.000 1.038 270 E CA -0.283 56.054 56.400 -0.105 0.000 0.921 270 E CB -0.776 28.883 29.700 -0.067 0.000 0.950 270 E HN 0.575 nan 8.360 nan 0.000 0.438 271 N N -1.075 117.573 118.700 -0.087 0.000 2.716 271 N HA -0.170 4.569 4.740 -0.001 0.000 0.250 271 N C -0.312 175.140 175.510 -0.097 0.000 1.033 271 N CA 0.988 53.992 53.050 -0.076 0.000 0.727 271 N CB -1.857 36.601 38.487 -0.047 0.000 0.950 271 N HN 0.743 nan 8.380 nan 0.000 0.541 272 C N 1.832 121.047 119.300 -0.141 0.000 2.482 272 C HA 0.197 4.657 4.460 -0.001 0.000 0.378 272 C C 0.807 175.667 174.990 -0.216 0.000 1.284 272 C CA -0.749 58.150 59.018 -0.199 0.000 1.826 272 C CB -0.452 27.142 27.740 -0.245 0.000 2.473 272 C HN 0.369 nan 8.230 nan 0.000 0.562 273 E N 5.947 126.010 120.200 -0.228 0.000 2.259 273 E HA 0.251 4.601 4.350 -0.001 0.000 0.281 273 E C -0.717 175.673 176.600 -0.350 0.000 1.027 273 E CA -0.306 55.981 56.400 -0.188 0.000 0.838 273 E CB 0.852 30.534 29.700 -0.031 0.000 1.066 273 E HN 0.745 nan 8.360 nan 0.000 0.401 274 Q N 2.512 122.156 119.800 -0.261 0.000 2.364 274 Q HA 0.088 4.427 4.340 -0.001 0.000 0.267 274 Q C -0.748 175.294 176.000 0.070 0.000 0.999 274 Q CA 0.020 55.643 55.803 -0.301 0.000 0.886 274 Q CB 0.706 29.090 28.738 -0.591 0.000 1.243 274 Q HN 0.541 nan 8.270 nan 0.000 0.415 275 W N 0.000 121.407 121.300 0.178 0.000 2.388 275 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 275 W CA 0.000 57.478 57.345 0.222 0.000 1.226 275 W CB 0.000 29.577 29.460 0.195 0.000 1.126 275 W HN 0.000 nan 8.180 nan 0.000 0.535