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 1ep5_1_C DATA FIRST_RESID 124 DATA SEQUENCE SDKTFPIMLE GKINGYACVV GGKLFRPMHV EGKIDNDVLA ALKTKKASKY DATA SEQUENCE DLEYADVPQN MRADTFKYTH EKPQGYYSWH HGAVQYENGR FTVPKGVGAK DATA SEQUENCE GDSGRPILDN QGRVVAIVLG GVNEGSRTAL SVVMWNEKGV TVKYTPENCE DATA SEQUENCE QW 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 124 S HA 0.000 nan 4.470 nan 0.000 0.327 124 S C 0.000 174.484 174.600 -0.193 0.000 1.055 124 S CA 0.000 58.120 58.200 -0.133 0.000 1.107 124 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 125 D N 1.284 121.544 120.400 -0.233 0.000 2.737 125 D HA -0.096 4.544 4.640 -0.001 0.000 0.243 125 D C 0.009 176.018 176.300 -0.486 0.000 1.109 125 D CA 0.721 54.487 54.000 -0.391 0.000 0.702 125 D CB -0.717 39.929 40.800 -0.256 0.000 1.068 125 D HN 0.400 nan 8.370 nan 0.000 0.432 126 K N -0.805 119.340 120.400 -0.426 0.000 2.402 126 K HA 0.154 4.474 4.320 -0.001 0.000 0.204 126 K C 0.298 176.939 176.600 0.068 0.000 1.056 126 K CA 0.239 56.387 56.287 -0.232 0.000 1.069 126 K CB 1.058 33.057 32.500 -0.833 0.000 0.888 126 K HN 0.335 nan 8.250 nan 0.000 0.546 127 T N -1.220 113.234 114.554 -0.166 0.000 2.840 127 T HA 0.598 4.948 4.350 -0.001 0.000 0.287 127 T C -0.703 173.887 174.700 -0.182 0.000 0.991 127 T CA -0.709 61.448 62.100 0.094 0.000 0.964 127 T CB 0.504 69.475 68.868 0.171 0.000 0.954 127 T HN -0.136 nan 8.240 nan 0.000 0.438 128 F N 4.015 124.100 119.950 0.225 0.000 2.493 128 F HA 0.541 5.068 4.527 -0.001 0.000 0.329 128 F C -2.239 173.616 175.800 0.091 0.000 1.126 128 F CA -2.829 55.261 58.000 0.150 0.000 0.937 128 F CB 2.025 41.073 39.000 0.080 0.000 1.146 128 F HN 0.373 nan 8.300 nan 0.000 0.442 129 P HA 0.164 nan 4.420 nan 0.000 0.271 129 P C -0.449 176.737 177.300 -0.189 0.000 1.216 129 P CA 0.178 63.043 63.100 -0.392 0.000 0.771 129 P CB 1.165 32.630 31.700 -0.392 0.000 0.864 130 I N 3.996 124.413 120.570 -0.256 0.000 2.304 130 I HA 0.213 4.382 4.170 -0.001 0.000 0.291 130 I C 0.773 176.819 176.117 -0.119 0.000 1.018 130 I CA -0.616 60.616 61.300 -0.114 0.000 1.260 130 I CB 0.657 38.615 38.000 -0.069 0.000 1.390 130 I HN 0.081 nan 8.210 nan 0.000 0.475 131 M N 7.383 126.940 119.600 -0.072 0.000 2.180 131 M HA 0.421 4.900 4.480 -0.001 0.000 0.358 131 M C -0.636 175.644 176.300 -0.035 0.000 1.233 131 M CA -0.534 54.733 55.300 -0.056 0.000 1.114 131 M CB 1.329 33.906 32.600 -0.038 0.000 1.594 131 M HN 0.365 nan 8.290 nan 0.000 0.467 132 L N 3.773 124.980 121.223 -0.028 0.000 2.410 132 L HA 0.351 4.691 4.340 -0.001 0.000 0.270 132 L C 0.507 177.373 176.870 -0.008 0.000 0.983 132 L CA 0.433 55.266 54.840 -0.012 0.000 0.822 132 L CB 1.619 43.675 42.059 -0.004 0.000 1.285 132 L HN 0.766 nan 8.230 nan 0.000 0.409 133 E N 3.842 124.040 120.200 -0.004 0.000 4.312 133 E HA -0.271 4.078 4.350 -0.001 0.000 0.192 133 E C 0.835 177.432 176.600 -0.004 0.000 1.286 133 E CA 2.306 58.706 56.400 -0.002 0.000 2.287 133 E CB -1.121 28.581 29.700 0.002 0.000 1.864 133 E HN 1.040 nan 8.360 nan 0.000 0.348 134 G N -0.801 107.996 108.800 -0.006 0.000 4.657 134 G HA2 0.469 4.429 3.960 -0.001 0.000 0.213 134 G HA3 0.469 4.429 3.960 -0.001 0.000 0.213 134 G C -0.013 174.881 174.900 -0.010 0.000 0.912 134 G CA 0.879 45.975 45.100 -0.007 0.000 0.815 134 G HN 0.594 nan 8.290 nan 0.000 0.384 135 K N 0.085 120.476 120.400 -0.015 0.000 2.439 135 K HA 0.853 5.173 4.320 -0.001 0.000 0.260 135 K C -0.603 175.972 176.600 -0.042 0.000 1.032 135 K CA -0.843 55.432 56.287 -0.020 0.000 0.882 135 K CB 0.798 33.294 32.500 -0.008 0.000 1.420 135 K HN 0.273 nan 8.250 nan 0.000 0.455 136 I N 2.533 123.069 120.570 -0.057 0.000 2.293 136 I HA 0.087 4.257 4.170 -0.001 0.000 0.299 136 I C 0.771 176.835 176.117 -0.089 0.000 1.153 136 I CA -0.127 61.095 61.300 -0.129 0.000 1.302 136 I CB 0.530 38.432 38.000 -0.164 0.000 1.460 136 I HN 0.790 nan 8.210 nan 0.000 0.552 137 N N 4.403 123.059 118.700 -0.073 0.000 2.461 137 N HA 0.121 4.860 4.740 -0.001 0.000 0.188 137 N C 0.291 175.809 175.510 0.013 0.000 1.134 137 N CA 0.455 53.500 53.050 -0.008 0.000 0.878 137 N CB 0.455 38.945 38.487 0.004 0.000 0.972 137 N HN 0.780 nan 8.380 nan 0.000 0.456 138 G N -1.794 106.959 108.800 -0.079 0.000 2.327 138 G HA2 0.247 4.207 3.960 -0.001 0.000 0.291 138 G HA3 0.247 4.207 3.960 -0.001 0.000 0.291 138 G C -2.186 172.590 174.900 -0.207 0.000 1.290 138 G CA -0.870 44.242 45.100 0.020 0.000 0.857 138 G HN 0.014 nan 8.290 nan 0.000 0.520 139 Y N -0.457 119.898 120.300 0.092 0.000 2.524 139 Y HA 0.781 5.331 4.550 -0.001 0.000 0.347 139 Y C 0.562 176.550 175.900 0.147 0.000 1.005 139 Y CA -0.064 58.102 58.100 0.110 0.000 1.025 139 Y CB 2.435 40.950 38.460 0.092 0.000 1.275 139 Y HN 1.006 nan 8.280 nan 0.000 0.460 140 A N 1.121 124.142 122.820 0.335 0.000 2.350 140 A HA 0.930 5.250 4.320 -0.001 0.000 0.318 140 A C -0.796 177.043 177.584 0.425 0.000 1.132 140 A CA -0.465 51.763 52.037 0.319 0.000 0.811 140 A CB 0.748 19.886 19.000 0.230 0.000 1.313 140 A HN 1.134 nan 8.150 nan 0.000 0.454 141 C N -0.690 118.873 119.300 0.438 0.000 3.288 141 C HA 0.848 5.308 4.460 -0.001 0.000 0.318 141 C C -0.625 174.668 174.990 0.505 0.000 1.356 141 C CA -0.344 58.981 59.018 0.511 0.000 1.359 141 C CB 0.762 28.797 27.740 0.492 0.000 1.688 141 C HN 1.627 nan 8.230 nan 0.000 0.467 142 V N 0.464 120.680 119.914 0.503 0.000 2.384 142 V HA 0.890 5.010 4.120 -0.001 0.000 0.287 142 V C -0.527 175.840 176.094 0.455 0.000 1.020 142 V CA -0.254 62.278 62.300 0.385 0.000 0.850 142 V CB 0.695 32.671 31.823 0.255 0.000 0.987 142 V HN 0.950 nan 8.190 nan 0.000 0.436 143 V N 3.747 123.937 119.914 0.460 0.000 2.709 143 V HA 0.803 4.923 4.120 -0.001 0.000 0.308 143 V C 1.154 177.407 176.094 0.266 0.000 1.062 143 V CA 0.046 62.593 62.300 0.412 0.000 0.901 143 V CB 1.336 33.390 31.823 0.385 0.000 1.003 143 V HN 1.523 nan 8.190 nan 0.000 0.425 144 G N 2.744 111.673 108.800 0.215 0.000 2.416 144 G HA2 0.051 4.010 3.960 -0.001 0.000 0.301 144 G HA3 0.051 4.010 3.960 -0.001 0.000 0.301 144 G C 1.210 176.160 174.900 0.083 0.000 0.985 144 G CA 0.998 46.196 45.100 0.163 0.000 0.934 144 G HN 2.527 nan 8.290 nan 0.000 0.513 145 G N -1.877 106.970 108.800 0.080 0.000 2.143 145 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.248 145 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.248 145 G C 0.263 175.154 174.900 -0.014 0.000 0.991 145 G CA 1.018 46.136 45.100 0.032 0.000 0.689 145 G HN 0.932 nan 8.290 nan 0.000 0.522 146 K N -0.494 119.891 120.400 -0.026 0.000 2.316 146 K HA 0.647 4.966 4.320 -0.001 0.000 0.251 146 K C -0.560 175.894 176.600 -0.243 0.000 0.934 146 K CA -1.085 55.074 56.287 -0.213 0.000 0.802 146 K CB 2.536 34.775 32.500 -0.435 0.000 1.171 146 K HN 0.296 nan 8.250 nan 0.000 0.426 147 L N 2.650 123.703 121.223 -0.284 0.000 2.275 147 L HA 0.502 4.842 4.340 -0.001 0.000 0.288 147 L C -1.345 175.350 176.870 -0.291 0.000 1.046 147 L CA 0.038 54.795 54.840 -0.139 0.000 0.805 147 L CB 0.198 42.219 42.059 -0.063 0.000 1.193 147 L HN 0.398 nan 8.230 nan 0.000 0.426 148 F N 4.790 124.856 119.950 0.194 0.000 2.522 148 F HA 0.722 5.248 4.527 -0.001 0.000 0.324 148 F C 0.125 176.024 175.800 0.165 0.000 1.077 148 F CA -0.612 57.511 58.000 0.204 0.000 0.944 148 F CB 1.652 40.786 39.000 0.223 0.000 1.175 148 F HN 0.464 nan 8.300 nan 0.000 0.468 149 R N 2.690 123.388 120.500 0.330 0.000 2.536 149 R HA 0.390 4.729 4.340 -0.001 0.000 0.269 149 R C -3.351 173.029 176.300 0.134 0.000 1.113 149 R CA -1.899 54.316 56.100 0.192 0.000 0.948 149 R CB 2.439 32.806 30.300 0.111 0.000 1.237 149 R HN 0.235 nan 8.270 nan 0.000 0.441 150 P HA 0.073 nan 4.420 nan 0.000 0.271 150 P C 0.596 177.821 177.300 -0.124 0.000 1.226 150 P CA 0.024 63.086 63.100 -0.063 0.000 0.765 150 P CB 0.641 32.212 31.700 -0.214 0.000 0.835 151 M N 4.558 124.138 119.600 -0.034 0.000 2.082 151 M HA -0.233 4.246 4.480 -0.001 0.000 0.258 151 M C 1.881 178.170 176.300 -0.018 0.000 1.069 151 M CA 1.861 57.159 55.300 -0.003 0.000 1.102 151 M CB -0.465 32.166 32.600 0.051 0.000 1.336 151 M HN 0.498 nan 8.290 nan 0.000 0.404 152 H N -1.378 117.719 119.070 0.046 0.000 2.545 152 H HA 0.074 4.630 4.556 -0.001 0.000 0.282 152 H C 0.023 175.381 175.328 0.050 0.000 1.020 152 H CA 0.470 56.542 56.048 0.040 0.000 1.243 152 H CB -0.962 28.821 29.762 0.034 0.000 1.377 152 H HN 0.274 nan 8.280 nan 0.000 0.581 153 V N 2.682 122.414 119.914 -0.303 0.000 2.372 153 V HA 0.289 4.408 4.120 -0.001 0.000 0.261 153 V C 0.578 176.652 176.094 -0.034 0.000 1.055 153 V CA 0.363 62.589 62.300 -0.122 0.000 0.930 153 V CB 0.316 32.044 31.823 -0.158 0.000 1.031 153 V HN 0.637 nan 8.190 nan 0.000 0.479 154 E N 3.179 123.386 120.200 0.012 0.000 2.313 154 E HA 0.751 5.101 4.350 -0.001 0.000 0.272 154 E C 0.433 177.034 176.600 0.001 0.000 1.038 154 E CA 0.046 56.452 56.400 0.009 0.000 0.863 154 E CB 1.643 31.356 29.700 0.021 0.000 1.060 154 E HN 1.607 nan 8.360 nan 0.000 0.402 155 G N -1.277 107.520 108.800 -0.006 0.000 2.347 155 G HA2 0.555 4.515 3.960 -0.001 0.000 0.321 155 G HA3 0.555 4.515 3.960 -0.001 0.000 0.321 155 G C -0.464 174.427 174.900 -0.016 0.000 1.412 155 G CA 0.034 45.127 45.100 -0.012 0.000 0.990 155 G HN 1.179 nan 8.290 nan 0.000 0.637 156 K N 0.060 120.449 120.400 -0.019 0.000 2.156 156 K HA 0.836 5.156 4.320 -0.001 0.000 0.271 156 K C 0.552 177.138 176.600 -0.022 0.000 0.995 156 K CA -0.572 55.703 56.287 -0.020 0.000 0.890 156 K CB 0.921 33.410 32.500 -0.019 0.000 1.073 156 K HN 0.832 nan 8.250 nan 0.000 0.454 157 I N 1.395 121.952 120.570 -0.022 0.000 2.692 157 I HA 0.003 4.173 4.170 -0.001 0.000 0.284 157 I C 0.475 176.586 176.117 -0.011 0.000 1.159 157 I CA -0.059 61.233 61.300 -0.014 0.000 1.423 157 I CB 1.293 39.272 38.000 -0.036 0.000 1.380 157 I HN 0.800 nan 8.210 nan 0.000 0.580 158 D N 6.099 126.518 120.400 0.031 0.000 2.845 158 D HA 0.088 4.728 4.640 -0.001 0.000 0.235 158 D C -0.586 175.757 176.300 0.071 0.000 1.158 158 D CA 0.239 54.270 54.000 0.051 0.000 0.990 158 D CB -0.124 40.719 40.800 0.072 0.000 1.094 158 D HN 0.435 nan 8.370 nan 0.000 0.486 159 N N 1.436 120.119 118.700 -0.028 0.000 2.666 159 N HA -0.012 4.727 4.740 -0.001 0.000 0.260 159 N C -0.178 175.267 175.510 -0.108 0.000 1.077 159 N CA -0.356 52.633 53.050 -0.101 0.000 1.026 159 N CB 1.489 39.751 38.487 -0.376 0.000 1.653 159 N HN -0.121 nan 8.380 nan 0.000 0.533 160 D N 2.022 122.379 120.400 -0.072 0.000 2.097 160 D HA -0.087 4.552 4.640 -0.001 0.000 0.195 160 D C 1.880 178.134 176.300 -0.076 0.000 0.989 160 D CA 1.316 55.280 54.000 -0.060 0.000 0.827 160 D CB 0.269 41.047 40.800 -0.037 0.000 0.966 160 D HN 0.352 nan 8.370 nan 0.000 0.456 161 V N 1.521 121.379 119.914 -0.094 0.000 2.237 161 V HA -0.237 3.883 4.120 -0.001 0.000 0.245 161 V C 2.763 178.790 176.094 -0.112 0.000 1.046 161 V CA 1.304 63.549 62.300 -0.093 0.000 1.007 161 V CB -0.719 31.047 31.823 -0.095 0.000 0.638 161 V HN 0.160 nan 8.190 nan 0.000 0.445 162 L N 0.534 121.652 121.223 -0.174 0.000 2.012 162 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 162 L C 2.639 179.440 176.870 -0.115 0.000 1.073 162 L CA 1.792 56.526 54.840 -0.176 0.000 0.748 162 L CB -0.924 40.952 42.059 -0.305 0.000 0.891 162 L HN 0.370 nan 8.230 nan 0.000 0.431 163 A N -0.351 122.405 122.820 -0.106 0.000 2.216 163 A HA 0.052 4.372 4.320 -0.001 0.000 0.214 163 A C 2.293 179.845 177.584 -0.054 0.000 1.160 163 A CA 1.398 53.394 52.037 -0.068 0.000 0.725 163 A CB -0.479 18.487 19.000 -0.057 0.000 0.784 163 A HN 0.430 nan 8.150 nan 0.000 0.472 164 A N -0.842 121.943 122.820 -0.058 0.000 2.169 164 A HA 0.455 4.774 4.320 -0.001 0.000 0.210 164 A C 0.793 178.352 177.584 -0.042 0.000 1.168 164 A CA -0.233 51.777 52.037 -0.045 0.000 0.813 164 A CB -0.132 18.842 19.000 -0.043 0.000 0.861 164 A HN 0.389 nan 8.150 nan 0.000 0.481 165 L N 1.406 122.600 121.223 -0.050 0.000 2.410 165 L HA 0.152 4.491 4.340 -0.001 0.000 0.273 165 L C -0.110 176.735 176.870 -0.041 0.000 1.152 165 L CA -0.481 54.333 54.840 -0.044 0.000 0.855 165 L CB 0.504 42.533 42.059 -0.050 0.000 1.129 165 L HN 0.023 nan 8.230 nan 0.000 0.463 166 K N 2.503 122.881 120.400 -0.036 0.000 2.339 166 K HA 0.218 4.538 4.320 -0.001 0.000 0.286 166 K C 0.151 176.720 176.600 -0.051 0.000 1.050 166 K CA -0.191 56.072 56.287 -0.040 0.000 0.956 166 K CB 0.963 33.444 32.500 -0.033 0.000 0.990 166 K HN 0.677 nan 8.250 nan 0.000 0.475 167 T N -0.082 114.431 114.554 -0.068 0.000 2.943 167 T HA 0.470 4.819 4.350 -0.001 0.000 0.284 167 T C -0.030 174.569 174.700 -0.168 0.000 1.015 167 T CA -0.923 61.112 62.100 -0.108 0.000 1.042 167 T CB 1.454 70.263 68.868 -0.097 0.000 1.055 167 T HN 0.255 nan 8.240 nan 0.000 0.500 168 K N 1.569 121.773 120.400 -0.325 0.000 2.213 168 K HA 0.438 4.758 4.320 -0.001 0.000 0.270 168 K C -0.680 175.646 176.600 -0.457 0.000 1.002 168 K CA -0.934 55.108 56.287 -0.408 0.000 0.868 168 K CB 1.115 33.265 32.500 -0.584 0.000 1.093 168 K HN 0.355 nan 8.250 nan 0.000 0.454 169 K N 1.417 121.672 120.400 -0.242 0.000 2.258 169 K HA 0.280 4.599 4.320 -0.001 0.000 0.284 169 K C -0.422 176.120 176.600 -0.097 0.000 1.051 169 K CA -0.174 56.025 56.287 -0.147 0.000 0.923 169 K CB 1.603 34.057 32.500 -0.075 0.000 1.046 169 K HN 0.643 nan 8.250 nan 0.000 0.474 170 A N 2.162 124.973 122.820 -0.015 0.000 3.165 170 A HA 0.188 4.508 4.320 -0.001 0.000 0.331 170 A C 1.030 178.657 177.584 0.072 0.000 1.034 170 A CA -0.417 51.681 52.037 0.102 0.000 0.906 170 A CB -0.351 18.854 19.000 0.341 0.000 1.054 170 A HN 0.728 nan 8.150 nan 0.000 0.484 171 S N 0.340 116.041 115.700 0.001 0.000 2.420 171 S HA -0.218 4.251 4.470 -0.001 0.000 0.237 171 S C 1.924 176.477 174.600 -0.078 0.000 1.023 171 S CA 1.803 59.992 58.200 -0.018 0.000 0.991 171 S CB -0.496 62.687 63.200 -0.028 0.000 0.792 171 S HN 0.959 nan 8.310 nan 0.000 0.488 172 K N 0.191 120.471 120.400 -0.199 0.000 2.362 172 K HA 0.054 4.374 4.320 -0.001 0.000 0.200 172 K C 1.278 177.587 176.600 -0.486 0.000 1.046 172 K CA 1.289 57.336 56.287 -0.400 0.000 0.952 172 K CB -1.050 31.081 32.500 -0.615 0.000 0.753 172 K HN 0.815 nan 8.250 nan 0.000 0.466 173 Y N -0.620 119.696 120.300 0.026 0.000 2.588 173 Y HA 0.220 4.770 4.550 -0.000 0.000 0.247 173 Y C 0.475 176.390 175.900 0.026 0.000 1.157 173 Y CA -0.999 57.107 58.100 0.011 0.000 1.215 173 Y CB 0.226 38.699 38.460 0.021 0.000 1.245 173 Y HN 0.477 nan 8.280 nan 0.000 0.534 174 D N 0.733 121.212 120.400 0.130 0.000 2.751 174 D HA -0.209 4.431 4.640 -0.001 0.000 0.233 174 D C -1.016 175.373 176.300 0.148 0.000 1.149 174 D CA 0.745 54.823 54.000 0.130 0.000 0.682 174 D CB -1.064 39.827 40.800 0.150 0.000 1.068 174 D HN 0.333 nan 8.370 nan 0.000 0.429 175 L N -0.077 121.258 121.223 0.187 0.000 2.370 175 L HA 0.591 4.931 4.340 -0.001 0.000 0.266 175 L C 0.356 177.339 176.870 0.188 0.000 1.002 175 L CA -0.953 54.024 54.840 0.228 0.000 0.818 175 L CB 2.122 44.387 42.059 0.343 0.000 1.325 175 L HN -0.027 nan 8.230 nan 0.000 0.418 176 E N 1.301 121.600 120.200 0.164 0.000 2.238 176 E HA 0.565 4.915 4.350 -0.001 0.000 0.267 176 E C -1.871 174.790 176.600 0.101 0.000 0.887 176 E CA -0.603 55.809 56.400 0.022 0.000 0.769 176 E CB 2.728 32.425 29.700 -0.005 0.000 1.187 176 E HN 0.402 nan 8.360 nan 0.000 0.416 177 Y N -0.303 119.989 120.300 -0.014 0.000 2.638 177 Y HA 0.849 5.399 4.550 -0.001 0.000 0.335 177 Y C -1.527 174.278 175.900 -0.158 0.000 1.155 177 Y CA -1.328 56.663 58.100 -0.180 0.000 1.046 177 Y CB 1.034 39.307 38.460 -0.312 0.000 1.303 177 Y HN 0.531 nan 8.280 nan 0.000 0.460 178 A N 1.160 124.031 122.820 0.085 0.000 2.605 178 A HA 0.555 4.874 4.320 -0.001 0.000 0.294 178 A C -1.958 175.616 177.584 -0.018 0.000 1.062 178 A CA -0.911 51.158 52.037 0.054 0.000 0.682 178 A CB 1.188 20.177 19.000 -0.017 0.000 1.278 178 A HN 0.703 nan 8.150 nan 0.000 0.410 179 D N 1.227 121.627 120.400 0.001 0.000 2.389 179 D HA 0.401 5.041 4.640 -0.001 0.000 0.247 179 D C 0.715 176.996 176.300 -0.032 0.000 1.128 179 D CA 0.351 54.335 54.000 -0.027 0.000 0.884 179 D CB 1.404 42.199 40.800 -0.008 0.000 1.194 179 D HN 0.729 nan 8.370 nan 0.000 0.441 180 V N 0.352 120.245 119.914 -0.034 0.000 2.743 180 V HA 0.566 4.685 4.120 -0.001 0.000 0.301 180 V C -2.168 173.913 176.094 -0.020 0.000 1.057 180 V CA -1.669 60.613 62.300 -0.030 0.000 1.006 180 V CB 0.890 32.701 31.823 -0.020 0.000 1.024 180 V HN 0.413 nan 8.190 nan 0.000 0.473 181 P HA 0.193 nan 4.420 nan 0.000 0.268 181 P C 0.811 178.106 177.300 -0.009 0.000 1.208 181 P CA 0.688 63.779 63.100 -0.016 0.000 0.777 181 P CB 0.749 32.438 31.700 -0.019 0.000 0.875 182 Q N 2.741 122.538 119.800 -0.006 0.000 2.152 182 Q HA -0.202 4.138 4.340 -0.001 0.000 0.206 182 Q C 1.376 177.376 176.000 -0.001 0.000 0.985 182 Q CA 2.033 57.835 55.803 -0.002 0.000 0.863 182 Q CB -1.455 27.282 28.738 -0.002 0.000 0.904 182 Q HN 0.756 nan 8.270 nan 0.000 0.422 183 N N -1.017 117.682 118.700 -0.003 0.000 2.926 183 N HA 0.154 4.894 4.740 -0.001 0.000 0.284 183 N C 0.516 176.027 175.510 0.001 0.000 1.303 183 N CA 0.882 53.932 53.050 -0.001 0.000 1.062 183 N CB 0.274 38.760 38.487 -0.003 0.000 1.389 183 N HN 0.642 nan 8.380 nan 0.000 0.538 184 M N -1.400 118.202 119.600 0.004 0.000 1.588 184 M HA 0.029 4.508 4.480 -0.001 0.000 0.257 184 M C 1.638 177.947 176.300 0.015 0.000 0.907 184 M CA -0.365 54.941 55.300 0.010 0.000 0.975 184 M CB 0.489 33.093 32.600 0.006 0.000 1.934 184 M HN 0.012 nan 8.290 nan 0.000 0.724 185 R N 1.257 121.765 120.500 0.013 0.000 2.234 185 R HA -0.269 4.070 4.340 -0.001 0.000 0.241 185 R C 1.907 178.222 176.300 0.025 0.000 1.115 185 R CA 2.823 58.935 56.100 0.019 0.000 0.913 185 R CB -0.491 29.817 30.300 0.013 0.000 0.911 185 R HN 0.472 nan 8.270 nan 0.000 0.430 186 A N 0.010 122.841 122.820 0.017 0.000 2.019 186 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 186 A C 1.097 178.688 177.584 0.013 0.000 1.164 186 A CA 1.606 53.653 52.037 0.016 0.000 0.644 186 A CB -0.220 18.785 19.000 0.009 0.000 0.805 186 A HN 0.477 nan 8.150 nan 0.000 0.449 187 D N 0.461 120.866 120.400 0.009 0.000 2.896 187 D HA 0.311 4.950 4.640 -0.001 0.000 0.240 187 D C 0.150 176.444 176.300 -0.010 0.000 1.193 187 D CA 0.577 54.574 54.000 -0.005 0.000 0.983 187 D CB -0.207 40.591 40.800 -0.003 0.000 1.074 187 D HN 0.430 nan 8.370 nan 0.000 0.496 188 T N -2.758 111.796 114.554 -0.001 0.000 2.841 188 T HA 0.436 4.786 4.350 -0.001 0.000 0.296 188 T C -0.025 174.698 174.700 0.038 0.000 1.166 188 T CA -0.917 61.189 62.100 0.011 0.000 1.007 188 T CB 0.344 69.268 68.868 0.093 0.000 1.253 188 T HN -0.126 nan 8.240 nan 0.000 0.511 189 F N 1.765 121.781 119.950 0.111 0.000 2.595 189 F HA 0.486 5.013 4.527 -0.001 0.000 0.359 189 F C 1.327 177.182 175.800 0.090 0.000 1.147 189 F CA 0.291 58.351 58.000 0.100 0.000 1.341 189 F CB 0.122 39.198 39.000 0.125 0.000 1.104 189 F HN 0.997 nan 8.300 nan 0.000 0.603 190 K N 3.805 124.397 120.400 0.320 0.000 2.087 190 K HA 0.608 4.928 4.320 -0.001 0.000 0.255 190 K C -1.194 175.488 176.600 0.137 0.000 0.988 190 K CA -0.418 55.960 56.287 0.152 0.000 0.915 190 K CB 0.909 33.450 32.500 0.068 0.000 1.043 190 K HN 0.725 nan 8.250 nan 0.000 0.457 191 Y N -1.894 118.372 120.300 -0.057 0.000 2.633 191 Y HA 0.848 5.398 4.550 -0.000 0.000 0.339 191 Y C -0.146 175.709 175.900 -0.075 0.000 1.045 191 Y CA -0.800 57.218 58.100 -0.138 0.000 1.098 191 Y CB 1.834 40.027 38.460 -0.444 0.000 1.296 191 Y HN 0.785 nan 8.280 nan 0.000 0.494 192 T N 0.075 114.658 114.554 0.049 0.000 2.886 192 T HA 0.190 4.540 4.350 -0.001 0.000 0.330 192 T C -0.529 174.338 174.700 0.279 0.000 1.488 192 T CA -0.285 61.834 62.100 0.032 0.000 1.054 192 T CB 0.568 69.414 68.868 -0.036 0.000 1.348 192 T HN 1.081 nan 8.240 nan 0.000 0.489 193 H N 1.706 120.884 119.070 0.181 0.000 2.553 193 H HA 0.339 4.894 4.556 -0.001 0.000 0.265 193 H C -0.078 175.329 175.328 0.130 0.000 0.964 193 H CA -0.123 56.051 56.048 0.209 0.000 1.156 193 H CB 0.164 30.043 29.762 0.195 0.000 1.411 193 H HN 0.631 nan 8.280 nan 0.000 0.558 194 E N 2.398 122.291 120.200 -0.511 0.000 2.238 194 E HA 0.081 4.431 4.350 -0.001 0.000 0.264 194 E C -0.432 176.127 176.600 -0.070 0.000 1.136 194 E CA 0.136 56.318 56.400 -0.363 0.000 0.929 194 E CB 0.468 30.016 29.700 -0.254 0.000 1.010 194 E HN 0.389 nan 8.360 nan 0.000 0.440 195 K N 4.211 124.590 120.400 -0.034 0.000 3.022 195 K HA 0.205 4.525 4.320 -0.001 0.000 0.178 195 K C -2.378 174.326 176.600 0.173 0.000 1.089 195 K CA -1.446 54.836 56.287 -0.008 0.000 0.916 195 K CB 0.840 33.157 32.500 -0.304 0.000 1.159 195 K HN 0.378 nan 8.250 nan 0.000 0.592 196 P HA -0.038 nan 4.420 nan 0.000 0.271 196 P C -0.500 176.974 177.300 0.290 0.000 1.216 196 P CA -0.061 63.147 63.100 0.179 0.000 0.776 196 P CB 0.761 32.521 31.700 0.100 0.000 0.881 197 Q N 0.801 120.703 119.800 0.171 0.000 2.315 197 Q HA 0.409 4.749 4.340 -0.001 0.000 0.289 197 Q C 0.859 176.924 176.000 0.109 0.000 1.044 197 Q CA 0.755 56.621 55.803 0.104 0.000 0.920 197 Q CB 0.162 28.857 28.738 -0.072 0.000 1.214 197 Q HN 0.843 nan 8.270 nan 0.000 0.392 198 G N 0.994 109.851 108.800 0.095 0.000 2.398 198 G HA2 0.064 4.024 3.960 -0.001 0.000 0.251 198 G HA3 0.064 4.024 3.960 -0.001 0.000 0.251 198 G C -2.024 172.819 174.900 -0.094 0.000 1.277 198 G CA -0.965 44.109 45.100 -0.043 0.000 0.927 198 G HN 0.440 nan 8.290 nan 0.000 0.477 199 Y N -0.247 120.104 120.300 0.085 0.000 2.387 199 Y HA 0.803 5.353 4.550 -0.000 0.000 0.330 199 Y C -0.069 175.800 175.900 -0.051 0.000 1.133 199 Y CA -0.327 57.848 58.100 0.125 0.000 1.152 199 Y CB 1.609 40.104 38.460 0.058 0.000 1.215 199 Y HN 0.564 nan 8.280 nan 0.000 0.466 200 Y N -0.623 119.835 120.300 0.263 0.000 2.705 200 Y HA 0.613 5.162 4.550 -0.000 0.000 0.332 200 Y C -0.117 175.893 175.900 0.183 0.000 1.157 200 Y CA -1.178 57.036 58.100 0.191 0.000 1.091 200 Y CB 2.059 40.628 38.460 0.181 0.000 1.301 200 Y HN 0.509 nan 8.280 nan 0.000 0.488 201 S N 0.958 116.844 115.700 0.310 0.000 2.634 201 S HA 0.834 5.304 4.470 -0.001 0.000 0.296 201 S C -1.971 172.842 174.600 0.355 0.000 1.104 201 S CA -0.393 57.977 58.200 0.283 0.000 0.920 201 S CB 1.277 64.582 63.200 0.174 0.000 1.111 201 S HN 0.757 nan 8.310 nan 0.000 0.493 202 W N 3.206 124.536 121.300 0.050 0.000 2.982 202 W HA 0.358 5.018 4.660 -0.001 0.000 0.344 202 W C 0.315 176.841 176.519 0.011 0.000 1.215 202 W CA -0.480 56.882 57.345 0.027 0.000 1.182 202 W CB -0.441 29.046 29.460 0.044 0.000 1.437 202 W HN 0.865 nan 8.180 nan 0.000 0.570 203 H N 0.575 119.367 119.070 -0.463 0.000 2.362 203 H HA -0.209 4.347 4.556 -0.001 0.000 0.294 203 H C 1.340 176.144 175.328 -0.873 0.000 1.113 203 H CA 2.805 58.427 56.048 -0.709 0.000 1.253 203 H CB 0.002 29.250 29.762 -0.857 0.000 1.363 203 H HN 0.377 nan 8.280 nan 0.000 0.494 204 H N -0.498 117.920 119.070 -1.087 0.000 2.539 204 H HA 0.195 4.751 4.556 -0.001 0.000 0.267 204 H C 1.334 176.601 175.328 -0.102 0.000 0.982 204 H CA 0.725 56.451 56.048 -0.537 0.000 1.146 204 H CB 0.595 30.072 29.762 -0.476 0.000 1.382 204 H HN 0.574 nan 8.280 nan 0.000 0.577 205 G N -0.113 108.738 108.800 0.085 0.000 2.250 205 G HA2 0.114 4.074 3.960 -0.001 0.000 0.252 205 G HA3 0.114 4.074 3.960 -0.001 0.000 0.252 205 G C -1.080 174.072 174.900 0.420 0.000 1.325 205 G CA -0.448 44.795 45.100 0.239 0.000 1.091 205 G HN 0.421 nan 8.290 nan 0.000 0.476 206 A N -0.966 122.046 122.820 0.320 0.000 2.407 206 A HA 0.710 5.029 4.320 -0.001 0.000 0.248 206 A C 0.197 177.968 177.584 0.311 0.000 1.082 206 A CA 0.394 52.617 52.037 0.310 0.000 0.785 206 A CB 0.813 19.964 19.000 0.252 0.000 1.020 206 A HN 1.785 nan 8.150 nan 0.000 0.489 207 V N 1.904 121.992 119.914 0.290 0.000 2.823 207 V HA 0.429 4.549 4.120 -0.001 0.000 0.312 207 V C -0.324 175.949 176.094 0.298 0.000 1.072 207 V CA -0.603 61.813 62.300 0.193 0.000 0.937 207 V CB 1.846 33.716 31.823 0.078 0.000 1.013 207 V HN 0.993 nan 8.190 nan 0.000 0.430 208 Q N 2.049 121.977 119.800 0.214 0.000 2.353 208 Q HA 0.532 4.871 4.340 -0.001 0.000 0.268 208 Q C -1.900 174.168 176.000 0.114 0.000 1.045 208 Q CA -0.712 55.159 55.803 0.114 0.000 0.811 208 Q CB 3.029 31.757 28.738 -0.016 0.000 1.305 208 Q HN 0.715 nan 8.270 nan 0.000 0.447 209 Y N 1.625 121.844 120.300 -0.135 0.000 2.328 209 Y HA 0.410 4.960 4.550 -0.001 0.000 0.336 209 Y C -1.032 174.676 175.900 -0.320 0.000 0.960 209 Y CA -0.573 57.272 58.100 -0.424 0.000 1.134 209 Y CB 1.397 39.443 38.460 -0.690 0.000 1.166 209 Y HN 0.665 nan 8.280 nan 0.000 0.464 210 E N 4.407 124.173 120.200 -0.724 0.000 2.343 210 E HA 0.255 4.605 4.350 -0.001 0.000 0.286 210 E C -1.169 175.047 176.600 -0.639 0.000 0.915 210 E CA -0.603 55.458 56.400 -0.565 0.000 0.784 210 E CB 0.696 30.204 29.700 -0.319 0.000 1.251 210 E HN 0.793 nan 8.360 nan 0.000 0.407 211 N N 2.499 120.854 118.700 -0.575 0.000 2.756 211 N HA -0.199 4.540 4.740 -0.001 0.000 0.248 211 N C 0.422 175.560 175.510 -0.620 0.000 1.062 211 N CA 1.216 53.982 53.050 -0.473 0.000 0.696 211 N CB -1.391 36.899 38.487 -0.328 0.000 0.946 211 N HN 0.917 nan 8.380 nan 0.000 0.548 212 G N -2.430 105.838 108.800 -0.887 0.000 2.258 212 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.274 212 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.274 212 G C 0.195 174.646 174.900 -0.750 0.000 1.021 212 G CA 1.192 45.833 45.100 -0.764 0.000 0.798 212 G HN 1.082 nan 8.290 nan 0.000 0.507 213 R N -1.074 118.904 120.500 -0.869 0.000 2.532 213 R HA 0.770 5.110 4.340 -0.001 0.000 0.297 213 R C -0.695 175.425 176.300 -0.299 0.000 0.984 213 R CA -0.725 55.100 56.100 -0.458 0.000 0.884 213 R CB 0.920 31.011 30.300 -0.347 0.000 1.182 213 R HN 0.462 nan 8.270 nan 0.000 0.442 214 F N 1.507 121.508 119.950 0.085 0.000 2.394 214 F HA 0.695 5.221 4.527 -0.001 0.000 0.340 214 F C 1.141 176.921 175.800 -0.033 0.000 1.105 214 F CA 0.212 58.241 58.000 0.048 0.000 1.124 214 F CB 2.725 41.689 39.000 -0.060 0.000 1.145 214 F HN 0.738 nan 8.300 nan 0.000 0.505 215 T N 0.330 114.969 114.554 0.141 0.000 2.900 215 T HA 0.775 5.125 4.350 -0.001 0.000 0.303 215 T C -0.897 173.830 174.700 0.045 0.000 1.142 215 T CA -0.893 61.245 62.100 0.063 0.000 1.007 215 T CB 1.288 70.179 68.868 0.038 0.000 1.156 215 T HN 0.609 nan 8.240 nan 0.000 0.490 216 V N -1.924 118.015 119.914 0.042 0.000 3.074 216 V HA 0.868 4.988 4.120 -0.001 0.000 0.314 216 V C -3.119 173.047 176.094 0.120 0.000 1.117 216 V CA -3.287 59.060 62.300 0.078 0.000 1.014 216 V CB 1.254 33.116 31.823 0.065 0.000 1.057 216 V HN 0.746 nan 8.190 nan 0.000 0.438 217 P HA 0.246 nan 4.420 nan 0.000 0.267 217 P C -0.022 177.344 177.300 0.110 0.000 1.201 217 P CA 0.568 63.741 63.100 0.122 0.000 0.775 217 P CB 0.102 31.880 31.700 0.129 0.000 0.854 218 K N 1.432 121.884 120.400 0.087 0.000 2.485 218 K HA 0.373 4.692 4.320 -0.001 0.000 0.277 218 K C 1.488 178.128 176.600 0.066 0.000 0.990 218 K CA 0.278 56.611 56.287 0.077 0.000 0.994 218 K CB -1.385 31.151 32.500 0.060 0.000 0.906 218 K HN 0.935 nan 8.250 nan 0.000 0.488 219 G N -0.500 108.335 108.800 0.058 0.000 2.267 219 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.257 219 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.257 219 G C 0.346 175.243 174.900 -0.005 0.000 0.998 219 G CA 0.335 45.451 45.100 0.025 0.000 0.620 219 G HN 1.339 nan 8.290 nan 0.000 0.529 220 V N 1.120 121.056 119.914 0.036 0.000 2.509 220 V HA 0.726 4.846 4.120 -0.001 0.000 0.284 220 V C 0.964 177.056 176.094 -0.003 0.000 1.047 220 V CA 0.646 62.957 62.300 0.019 0.000 0.952 220 V CB 0.883 32.806 31.823 0.167 0.000 0.988 220 V HN 2.067 nan 8.190 nan 0.000 0.469 221 G N 3.147 111.803 108.800 -0.240 0.000 3.039 221 G HA2 0.493 4.452 3.960 -0.001 0.000 0.686 221 G HA3 0.493 4.452 3.960 -0.001 0.000 0.686 221 G C -0.569 173.622 174.900 -1.182 0.000 1.066 221 G CA -0.006 44.781 45.100 -0.522 0.000 0.774 221 G HN 1.854 nan 8.290 nan 0.000 0.591 222 A N 2.351 124.285 122.820 -1.476 0.000 2.467 222 A HA 0.838 5.158 4.320 -0.001 0.000 0.301 222 A C -0.028 177.025 177.584 -0.885 0.000 1.126 222 A CA -0.463 50.775 52.037 -1.332 0.000 0.632 222 A CB 0.627 19.284 19.000 -0.571 0.000 1.331 222 A HN 1.132 nan 8.150 nan 0.000 0.482 223 K N 0.046 120.196 120.400 -0.417 0.000 2.569 223 K HA 0.235 4.554 4.320 -0.001 0.000 0.280 223 K C 1.282 177.905 176.600 0.037 0.000 0.984 223 K CA 1.972 58.250 56.287 -0.016 0.000 1.064 223 K CB -0.081 32.440 32.500 0.036 0.000 0.866 223 K HN 2.103 nan 8.250 nan 0.000 0.492 224 G N 3.065 111.971 108.800 0.177 0.000 2.175 224 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.244 224 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.244 224 G C 0.424 175.526 174.900 0.337 0.000 0.982 224 G CA 0.264 45.487 45.100 0.205 0.000 0.641 224 G HN 0.665 nan 8.290 nan 0.000 0.527 225 D N 0.709 121.304 120.400 0.324 0.000 2.349 225 D HA 0.193 4.832 4.640 -0.001 0.000 0.214 225 D C 0.947 177.553 176.300 0.510 0.000 1.063 225 D CA 0.390 54.623 54.000 0.389 0.000 0.847 225 D CB 0.330 41.347 40.800 0.363 0.000 0.933 225 D HN 0.308 nan 8.370 nan 0.000 0.513 226 S N -0.408 115.593 115.700 0.502 0.000 2.516 226 S HA 0.375 4.844 4.470 -0.001 0.000 0.282 226 S C 1.368 176.163 174.600 0.324 0.000 1.286 226 S CA 0.569 59.014 58.200 0.408 0.000 1.066 226 S CB 1.227 64.651 63.200 0.373 0.000 0.884 226 S HN 0.468 nan 8.310 nan 0.000 0.491 227 G N 3.852 112.813 108.800 0.269 0.000 2.391 227 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.204 227 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.204 227 G C 0.005 175.040 174.900 0.226 0.000 1.012 227 G CA -0.747 44.503 45.100 0.250 0.000 0.651 227 G HN 0.623 nan 8.290 nan 0.000 0.494 228 R N 2.378 123.005 120.500 0.212 0.000 2.585 228 R HA 0.343 4.683 4.340 -0.001 0.000 0.275 228 R C -2.070 174.324 176.300 0.156 0.000 1.018 228 R CA -0.224 55.952 56.100 0.126 0.000 1.072 228 R CB 0.452 30.809 30.300 0.094 0.000 0.953 228 R HN 0.317 nan 8.270 nan 0.000 0.419 229 P HA 0.278 nan 4.420 nan 0.000 0.280 229 P C -0.550 176.746 177.300 -0.007 0.000 1.272 229 P CA -0.378 62.694 63.100 -0.048 0.000 0.819 229 P CB 1.099 32.653 31.700 -0.243 0.000 1.122 230 I N 0.884 121.374 120.570 -0.133 0.000 2.474 230 I HA 0.388 4.558 4.170 -0.001 0.000 0.294 230 I C -0.019 176.046 176.117 -0.087 0.000 1.005 230 I CA -0.942 60.276 61.300 -0.136 0.000 1.113 230 I CB 1.472 39.163 38.000 -0.515 0.000 1.289 230 I HN 0.104 nan 8.210 nan 0.000 0.436 231 L N 4.510 125.766 121.223 0.055 0.000 2.354 231 L HA 0.537 4.877 4.340 -0.001 0.000 0.269 231 L C -0.752 176.255 176.870 0.228 0.000 1.005 231 L CA -1.028 53.867 54.840 0.093 0.000 0.819 231 L CB 1.772 43.852 42.059 0.034 0.000 1.311 231 L HN 0.545 nan 8.230 nan 0.000 0.423 232 D N -0.199 120.314 120.400 0.188 0.000 2.478 232 D HA 0.159 4.799 4.640 -0.001 0.000 0.269 232 D C 0.687 176.969 176.300 -0.031 0.000 1.232 232 D CA -0.625 53.376 54.000 0.002 0.000 1.059 232 D CB 0.318 41.117 40.800 -0.002 0.000 1.104 232 D HN 0.403 nan 8.370 nan 0.000 0.566 233 N N 0.027 118.670 118.700 -0.095 0.000 2.037 233 N HA -0.252 4.487 4.740 -0.001 0.000 0.196 233 N C 1.338 176.843 175.510 -0.007 0.000 1.034 233 N CA 1.398 54.421 53.050 -0.045 0.000 0.861 233 N CB -0.527 37.926 38.487 -0.056 0.000 1.039 233 N HN 0.570 nan 8.380 nan 0.000 0.427 234 Q N 0.098 119.896 119.800 -0.004 0.000 2.557 234 Q HA 0.132 4.471 4.340 -0.001 0.000 0.217 234 Q C 0.828 176.854 176.000 0.042 0.000 0.978 234 Q CA 0.467 56.278 55.803 0.014 0.000 0.950 234 Q CB -0.234 28.508 28.738 0.007 0.000 0.991 234 Q HN 0.561 nan 8.270 nan 0.000 0.533 235 G N 1.184 110.017 108.800 0.054 0.000 2.168 235 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.257 235 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.257 235 G C -0.115 174.849 174.900 0.107 0.000 0.997 235 G CA 0.027 45.183 45.100 0.094 0.000 0.708 235 G HN 0.286 nan 8.290 nan 0.000 0.520 236 R N -0.448 120.095 120.500 0.071 0.000 2.357 236 R HA 0.459 4.799 4.340 -0.001 0.000 0.296 236 R C 0.433 176.749 176.300 0.027 0.000 1.052 236 R CA -0.680 55.457 56.100 0.062 0.000 0.988 236 R CB 1.510 31.834 30.300 0.040 0.000 1.025 236 R HN 0.068 nan 8.270 nan 0.000 0.469 237 V N 4.570 124.476 119.914 -0.015 0.000 2.479 237 V HA -0.023 4.096 4.120 -0.001 0.000 0.281 237 V C 1.261 177.419 176.094 0.106 0.000 1.031 237 V CA 0.187 62.456 62.300 -0.053 0.000 1.038 237 V CB 1.169 32.925 31.823 -0.111 0.000 0.981 237 V HN 0.764 nan 8.190 nan 0.000 0.478 238 V N 1.863 121.811 119.914 0.057 0.000 3.661 238 V HA 0.807 4.927 4.120 -0.001 0.000 0.271 238 V C 0.532 176.620 176.094 -0.010 0.000 1.315 238 V CA 0.676 63.032 62.300 0.093 0.000 1.072 238 V CB 0.053 31.888 31.823 0.021 0.000 0.830 238 V HN 1.002 nan 8.190 nan 0.000 0.443 239 A N -0.139 122.583 122.820 -0.164 0.000 2.597 239 A HA 0.796 5.116 4.320 -0.001 0.000 0.292 239 A C -1.497 175.914 177.584 -0.289 0.000 1.057 239 A CA -0.545 51.292 52.037 -0.334 0.000 0.674 239 A CB 1.179 19.821 19.000 -0.597 0.000 1.278 239 A HN 0.251 nan 8.150 nan 0.000 0.416 240 I N 1.207 121.596 120.570 -0.301 0.000 2.465 240 I HA 0.411 4.581 4.170 -0.001 0.000 0.291 240 I C -0.489 175.549 176.117 -0.132 0.000 1.014 240 I CA -1.092 60.105 61.300 -0.171 0.000 1.093 240 I CB 2.008 39.909 38.000 -0.165 0.000 1.267 240 I HN 0.390 nan 8.210 nan 0.000 0.431 241 V N 6.965 126.863 119.914 -0.027 0.000 2.530 241 V HA 0.166 4.286 4.120 -0.001 0.000 0.282 241 V C 0.875 177.017 176.094 0.080 0.000 1.048 241 V CA 0.061 62.367 62.300 0.011 0.000 0.997 241 V CB 1.425 33.329 31.823 0.135 0.000 0.987 241 V HN 0.684 nan 8.190 nan 0.000 0.477 242 L N 3.183 124.410 121.223 0.007 0.000 2.467 242 L HA 0.523 4.862 4.340 -0.001 0.000 0.213 242 L C 1.083 177.943 176.870 -0.016 0.000 1.053 242 L CA 0.921 55.810 54.840 0.081 0.000 0.847 242 L CB 0.432 42.514 42.059 0.039 0.000 1.075 242 L HN 0.837 nan 8.230 nan 0.000 0.479 243 G N -1.337 107.251 108.800 -0.353 0.000 2.561 243 G HA2 0.572 4.532 3.960 -0.001 0.000 0.310 243 G HA3 0.572 4.532 3.960 -0.001 0.000 0.310 243 G C -1.506 172.497 174.900 -1.494 0.000 1.292 243 G CA 0.074 44.611 45.100 -0.939 0.000 0.811 243 G HN 0.156 nan 8.290 nan 0.000 0.482 244 G N -2.379 105.368 108.800 -1.755 0.000 2.495 244 G HA2 0.728 4.687 3.960 -0.001 0.000 0.294 244 G HA3 0.728 4.687 3.960 -0.001 0.000 0.294 244 G C -1.968 172.729 174.900 -0.339 0.000 1.397 244 G CA 0.265 44.742 45.100 -1.038 0.000 0.790 244 G HN 1.842 nan 8.290 nan 0.000 0.486 245 V N -0.418 119.475 119.914 -0.036 0.000 3.036 245 V HA 0.615 4.735 4.120 -0.001 0.000 0.288 245 V C -1.248 174.903 176.094 0.095 0.000 1.407 245 V CA -0.976 61.358 62.300 0.058 0.000 0.983 245 V CB 2.008 33.814 31.823 -0.029 0.000 1.128 245 V HN 1.077 nan 8.190 nan 0.000 0.439 246 N N 3.776 122.540 118.700 0.107 0.000 2.475 246 N HA 0.347 5.087 4.740 -0.001 0.000 0.267 246 N C -0.597 174.945 175.510 0.053 0.000 1.169 246 N CA 0.276 53.378 53.050 0.087 0.000 0.947 246 N CB 0.660 39.195 38.487 0.080 0.000 1.061 246 N HN 0.734 nan 8.380 nan 0.000 0.466 247 E N 2.810 123.039 120.200 0.048 0.000 2.675 247 E HA 0.309 4.659 4.350 -0.001 0.000 0.236 247 E C 0.512 177.130 176.600 0.030 0.000 1.059 247 E CA -0.534 55.884 56.400 0.031 0.000 0.775 247 E CB 0.824 30.539 29.700 0.025 0.000 1.356 247 E HN 0.889 nan 8.360 nan 0.000 0.403 248 G N 2.615 111.432 108.800 0.028 0.000 2.543 248 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.286 248 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.286 248 G C 0.682 175.602 174.900 0.033 0.000 1.153 248 G CA 0.292 45.408 45.100 0.026 0.000 0.968 248 G HN 0.706 nan 8.290 nan 0.000 0.544 249 S N 0.852 116.572 115.700 0.034 0.000 2.573 249 S HA 0.660 5.129 4.470 -0.001 0.000 0.244 249 S C 0.605 175.235 174.600 0.050 0.000 0.984 249 S CA 0.228 58.452 58.200 0.040 0.000 1.001 249 S CB 0.334 63.556 63.200 0.036 0.000 0.788 249 S HN 0.724 nan 8.310 nan 0.000 0.456 250 R N 0.338 120.869 120.500 0.052 0.000 2.740 250 R HA 0.466 4.805 4.340 -0.001 0.000 0.273 250 R C -1.370 174.974 176.300 0.073 0.000 0.998 250 R CA -0.307 55.829 56.100 0.061 0.000 0.900 250 R CB 1.917 32.243 30.300 0.045 0.000 1.223 250 R HN 0.188 nan 8.270 nan 0.000 0.466 251 T N 1.409 116.020 114.554 0.094 0.000 2.756 251 T HA 0.437 4.787 4.350 -0.001 0.000 0.290 251 T C -0.128 174.628 174.700 0.093 0.000 0.985 251 T CA -0.465 61.711 62.100 0.126 0.000 0.955 251 T CB 1.330 70.322 68.868 0.208 0.000 0.930 251 T HN 0.593 nan 8.240 nan 0.000 0.451 252 A N 4.550 127.405 122.820 0.059 0.000 2.409 252 A HA 0.637 4.956 4.320 -0.001 0.000 0.262 252 A C -0.086 177.476 177.584 -0.037 0.000 1.113 252 A CA -0.422 51.631 52.037 0.027 0.000 0.790 252 A CB 0.034 19.045 19.000 0.017 0.000 1.046 252 A HN 0.859 nan 8.150 nan 0.000 0.496 253 L N 2.080 123.291 121.223 -0.021 0.000 2.317 253 L HA 0.472 4.812 4.340 -0.001 0.000 0.281 253 L C 0.623 177.425 176.870 -0.114 0.000 1.024 253 L CA -0.467 54.297 54.840 -0.127 0.000 0.810 253 L CB 1.969 43.968 42.059 -0.099 0.000 1.240 253 L HN 0.693 nan 8.230 nan 0.000 0.427 254 S N 2.947 118.491 115.700 -0.261 0.000 2.438 254 S HA 0.674 5.143 4.470 -0.001 0.000 0.293 254 S C -0.482 174.029 174.600 -0.148 0.000 1.141 254 S CA -0.587 57.476 58.200 -0.229 0.000 1.080 254 S CB 0.757 63.776 63.200 -0.302 0.000 0.978 254 S HN 0.459 nan 8.310 nan 0.000 0.479 255 V N 2.690 122.565 119.914 -0.065 0.000 3.167 255 V HA 0.886 5.006 4.120 -0.001 0.000 0.310 255 V C -1.112 174.921 176.094 -0.101 0.000 1.207 255 V CA -0.767 61.479 62.300 -0.090 0.000 1.059 255 V CB 1.643 33.403 31.823 -0.106 0.000 1.079 255 V HN 0.552 nan 8.190 nan 0.000 0.446 256 V N 1.832 121.612 119.914 -0.223 0.000 2.680 256 V HA 0.717 4.837 4.120 -0.001 0.000 0.309 256 V C -0.058 175.689 176.094 -0.578 0.000 1.052 256 V CA -0.292 61.791 62.300 -0.361 0.000 0.908 256 V CB 1.604 33.172 31.823 -0.426 0.000 1.001 256 V HN 1.023 nan 8.190 nan 0.000 0.431 257 M N 2.088 121.299 119.600 -0.650 0.000 2.970 257 M HA 0.635 5.115 4.480 -0.001 0.000 0.284 257 M C -1.737 174.051 176.300 -0.853 0.000 1.254 257 M CA -0.578 54.341 55.300 -0.635 0.000 0.744 257 M CB 2.630 35.128 32.600 -0.170 0.000 1.758 257 M HN 0.457 nan 8.290 nan 0.000 0.428 258 W N 1.754 123.029 121.300 -0.042 0.000 2.957 258 W HA 0.323 4.983 4.660 -0.000 0.000 0.336 258 W C -0.982 175.590 176.519 0.088 0.000 1.087 258 W CA -0.982 56.352 57.345 -0.018 0.000 1.235 258 W CB 1.485 30.935 29.460 -0.017 0.000 1.399 258 W HN 0.706 nan 8.180 nan 0.000 0.480 259 N N -0.239 118.611 118.700 0.251 0.000 2.431 259 N HA 0.347 5.086 4.740 -0.001 0.000 0.289 259 N C 1.145 176.729 175.510 0.123 0.000 1.277 259 N CA 0.358 53.527 53.050 0.199 0.000 0.972 259 N CB -0.160 38.391 38.487 0.106 0.000 1.143 259 N HN 0.432 nan 8.380 nan 0.000 0.578 260 E N -1.143 119.039 120.200 -0.030 0.000 2.058 260 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 260 E C 2.053 178.524 176.600 -0.215 0.000 0.997 260 E CA 2.637 58.802 56.400 -0.392 0.000 0.801 260 E CB -1.714 27.869 29.700 -0.194 0.000 0.746 260 E HN 0.822 nan 8.360 nan 0.000 0.450 261 K N -0.518 119.845 120.400 -0.062 0.000 2.515 261 K HA 0.315 4.635 4.320 -0.001 0.000 0.196 261 K C 2.065 178.676 176.600 0.018 0.000 1.038 261 K CA 1.368 57.645 56.287 -0.018 0.000 0.967 261 K CB -1.027 31.479 32.500 0.010 0.000 0.780 261 K HN 1.678 nan 8.250 nan 0.000 0.483 262 G N -0.951 107.882 108.800 0.056 0.000 2.132 262 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.234 262 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.234 262 G C 0.174 175.163 174.900 0.148 0.000 0.989 262 G CA 0.099 45.262 45.100 0.106 0.000 0.676 262 G HN 0.728 nan 8.290 nan 0.000 0.522 263 V N 0.823 120.818 119.914 0.134 0.000 2.644 263 V HA 0.573 4.693 4.120 -0.001 0.000 0.295 263 V C 1.152 177.264 176.094 0.030 0.000 1.053 263 V CA -0.045 62.308 62.300 0.088 0.000 0.987 263 V CB 1.589 33.444 31.823 0.053 0.000 1.006 263 V HN 0.290 nan 8.190 nan 0.000 0.472 264 T N 3.855 118.300 114.554 -0.183 0.000 2.870 264 T HA 0.426 4.775 4.350 -0.001 0.000 0.300 264 T C -0.225 174.119 174.700 -0.592 0.000 0.989 264 T CA -0.007 61.719 62.100 -0.623 0.000 1.139 264 T CB 0.791 69.085 68.868 -0.956 0.000 0.920 264 T HN 0.432 nan 8.240 nan 0.000 0.537 265 V N 4.057 123.694 119.914 -0.462 0.000 2.656 265 V HA 0.545 4.665 4.120 -0.001 0.000 0.307 265 V C -0.111 175.910 176.094 -0.121 0.000 1.051 265 V CA -0.961 61.242 62.300 -0.161 0.000 0.893 265 V CB 2.106 33.895 31.823 -0.058 0.000 0.999 265 V HN 0.742 nan 8.190 nan 0.000 0.426 266 K N 3.220 123.667 120.400 0.079 0.000 2.270 266 K HA 0.597 4.917 4.320 -0.001 0.000 0.255 266 K C -2.067 174.605 176.600 0.121 0.000 0.936 266 K CA -0.666 55.672 56.287 0.085 0.000 0.809 266 K CB 1.876 34.480 32.500 0.175 0.000 1.131 266 K HN 0.669 nan 8.250 nan 0.000 0.427 267 Y N 2.123 122.413 120.300 -0.017 0.000 2.338 267 Y HA 0.370 4.920 4.550 -0.001 0.000 0.333 267 Y C -1.477 174.399 175.900 -0.039 0.000 0.968 267 Y CA -0.367 57.723 58.100 -0.018 0.000 1.123 267 Y CB 1.962 40.419 38.460 -0.004 0.000 1.165 267 Y HN 0.528 nan 8.280 nan 0.000 0.452 268 T N 8.880 122.928 114.554 -0.844 0.000 2.812 268 T HA 0.438 4.787 4.350 -0.001 0.000 0.282 268 T C -2.700 171.499 174.700 -0.835 0.000 0.990 268 T CA -1.372 60.318 62.100 -0.685 0.000 0.960 268 T CB 1.513 70.169 68.868 -0.353 0.000 0.948 268 T HN 0.417 nan 8.240 nan 0.000 0.438 269 P HA 0.296 nan 4.420 nan 0.000 0.272 269 P C -0.185 176.982 177.300 -0.223 0.000 1.230 269 P CA -0.606 62.286 63.100 -0.348 0.000 0.788 269 P CB 0.509 32.104 31.700 -0.175 0.000 0.949 270 E N 2.000 122.125 120.200 -0.125 0.000 2.414 270 E HA -0.003 4.346 4.350 -0.001 0.000 0.263 270 E C 0.229 176.779 176.600 -0.084 0.000 1.000 270 E CA 0.531 56.877 56.400 -0.090 0.000 0.914 270 E CB -0.561 29.110 29.700 -0.048 0.000 0.948 270 E HN 0.307 nan 8.360 nan 0.000 0.444 271 N N 1.575 120.227 118.700 -0.081 0.000 2.725 271 N HA -0.258 4.482 4.740 -0.001 0.000 0.249 271 N C -0.574 174.885 175.510 -0.085 0.000 1.103 271 N CA 0.810 53.820 53.050 -0.068 0.000 0.707 271 N CB -1.922 36.541 38.487 -0.040 0.000 1.043 271 N HN 0.440 nan 8.380 nan 0.000 0.553 272 C N 1.185 120.405 119.300 -0.133 0.000 2.644 272 C HA 0.168 4.628 4.460 -0.001 0.000 0.417 272 C C 0.838 175.719 174.990 -0.183 0.000 1.304 272 C CA -0.256 58.650 59.018 -0.186 0.000 2.035 272 C CB -0.152 27.432 27.740 -0.260 0.000 2.673 272 C HN 0.271 nan 8.230 nan 0.000 0.602 273 E N 3.483 123.563 120.200 -0.200 0.000 2.191 273 E HA 0.251 4.601 4.350 -0.001 0.000 0.278 273 E C -0.759 175.668 176.600 -0.288 0.000 0.972 273 E CA -0.265 56.054 56.400 -0.135 0.000 0.804 273 E CB 1.134 30.868 29.700 0.057 0.000 1.110 273 E HN 0.674 nan 8.360 nan 0.000 0.394 274 Q N 2.170 121.849 119.800 -0.202 0.000 2.296 274 Q HA 0.115 4.455 4.340 -0.001 0.000 0.262 274 Q C -0.669 175.383 176.000 0.087 0.000 0.981 274 Q CA -0.084 55.550 55.803 -0.281 0.000 0.905 274 Q CB 0.850 29.277 28.738 -0.519 0.000 1.186 274 Q HN 0.363 nan 8.270 nan 0.000 0.399 275 W N 0.000 121.338 121.300 0.063 0.000 2.388 275 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 275 W CA 0.000 57.437 57.345 0.154 0.000 1.226 275 W CB 0.000 29.558 29.460 0.163 0.000 1.126 275 W HN 0.000 nan 8.180 nan 0.000 0.535