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 3is5_1_A DATA FIRST_RESID 124 DATA SEQUENCE NLYFQGTIDD LFIFKRKLGS GAFGDVHLVE ERSSGLERVI KTINKDRSQV DATA SEQUENCE PMEQIEAEIE VLKSLDHPNI IKIFEVFEDY HNMYIVMETC EGGELLERIV DATA SEQUENCE SAQARGKALS EGYVAELMKQ MMNALAYFHS QHVVHKDLKP ENILFQDTSP DATA SEQUENCE HSPIKIIDFG LAELXXXXXX XXXXAGTALY MAPEVFKRDV TFKCDIWSAG DATA SEQUENCE VVMYFLLTGC LPFTGTSLEE VQQKATYKEP NYAVXXRPLT PQAVDLLKQM DATA SEQUENCE LTKDPERRPS AAQVLHHEWF KQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 124 N C 0.000 175.544 175.510 0.057 0.000 1.280 124 N CA 0.000 53.074 53.050 0.040 0.000 0.885 124 N CB 0.000 38.511 38.487 0.041 0.000 1.341 125 L N 1.357 122.623 121.223 0.072 0.000 2.397 125 L HA 0.671 5.011 4.340 0.000 0.000 0.271 125 L C 0.638 177.589 176.870 0.135 0.000 1.148 125 L CA -0.324 54.575 54.840 0.099 0.000 0.825 125 L CB 0.501 42.629 42.059 0.115 0.000 1.117 125 L HN 1.026 nan 8.230 nan 0.000 0.456 126 Y N 2.652 123.033 120.300 0.135 0.000 2.468 126 Y HA 0.540 5.090 4.550 0.000 0.000 0.342 126 Y C -1.032 174.992 175.900 0.206 0.000 1.021 126 Y CA -1.266 56.930 58.100 0.160 0.000 1.079 126 Y CB 1.727 40.243 38.460 0.092 0.000 1.226 126 Y HN 0.537 nan 8.280 nan 0.000 0.460 127 F N 2.445 122.441 119.950 0.076 0.000 2.422 127 F HA 0.505 5.032 4.527 0.000 0.000 0.333 127 F C 0.133 175.931 175.800 -0.002 0.000 1.095 127 F CA -1.476 56.541 58.000 0.027 0.000 1.038 127 F CB 1.955 40.945 39.000 -0.017 0.000 1.156 127 F HN 0.630 nan 8.300 nan 0.000 0.483 128 Q N 5.279 124.496 119.800 -0.972 0.000 2.664 128 Q HA 0.494 4.834 4.340 0.000 0.000 0.223 128 Q C 0.187 175.485 176.000 -1.170 0.000 1.298 128 Q CA 0.106 55.427 55.803 -0.804 0.000 0.965 128 Q CB 0.204 28.665 28.738 -0.462 0.000 1.510 128 Q HN 1.030 nan 8.270 nan 0.000 0.567 129 G N 0.641 108.989 108.800 -0.753 0.000 2.373 129 G HA2 0.029 3.989 3.960 0.000 0.000 0.250 129 G HA3 0.029 3.989 3.960 0.000 0.000 0.250 129 G C -0.725 174.207 174.900 0.054 0.000 1.304 129 G CA -0.229 44.683 45.100 -0.315 0.000 0.948 129 G HN 0.413 nan 8.290 nan 0.000 0.474 130 T N -1.878 112.801 114.554 0.208 0.000 2.858 130 T HA 0.566 4.916 4.350 0.000 0.000 0.285 130 T C 1.617 176.376 174.700 0.098 0.000 1.052 130 T CA 0.149 62.341 62.100 0.153 0.000 1.009 130 T CB 1.332 70.244 68.868 0.073 0.000 1.241 130 T HN 1.286 nan 8.240 nan 0.000 0.542 131 I N -0.532 120.012 120.570 -0.043 0.000 2.567 131 I HA 0.003 4.173 4.170 0.000 0.000 0.257 131 I C 1.675 177.866 176.117 0.123 0.000 1.184 131 I CA 1.127 62.375 61.300 -0.087 0.000 1.451 131 I CB -0.905 36.870 38.000 -0.375 0.000 1.089 131 I HN 0.506 nan 8.210 nan 0.000 0.441 132 D N 1.221 121.684 120.400 0.105 0.000 2.183 132 D HA -0.136 4.504 4.640 0.000 0.000 0.203 132 D C 1.545 177.889 176.300 0.073 0.000 0.969 132 D CA 1.183 55.268 54.000 0.141 0.000 0.842 132 D CB -0.138 40.704 40.800 0.071 0.000 0.957 132 D HN 0.441 nan 8.370 nan 0.000 0.484 133 D N 0.324 120.762 120.400 0.064 0.000 2.264 133 D HA -0.092 4.548 4.640 0.000 0.000 0.208 133 D C 1.969 178.239 176.300 -0.049 0.000 0.966 133 D CA 0.284 54.326 54.000 0.071 0.000 0.864 133 D CB 0.322 41.238 40.800 0.193 0.000 0.933 133 D HN 0.155 nan 8.370 nan 0.000 0.499 134 L N -1.023 120.051 121.223 -0.249 0.000 2.357 134 L HA 0.204 4.544 4.340 0.000 0.000 0.211 134 L C -0.083 176.236 176.870 -0.918 0.000 1.075 134 L CA 0.851 55.243 54.840 -0.747 0.000 0.830 134 L CB 0.222 41.559 42.059 -1.203 0.000 0.996 134 L HN -0.220 nan 8.230 nan 0.000 0.467 135 F N -1.047 118.782 119.950 -0.202 0.000 2.576 135 F HA 0.596 5.123 4.527 -0.000 0.000 0.313 135 F C 0.333 176.062 175.800 -0.119 0.000 1.078 135 F CA -0.911 56.952 58.000 -0.229 0.000 0.921 135 F CB 1.151 39.894 39.000 -0.428 0.000 1.232 135 F HN -0.359 nan 8.300 nan 0.000 0.459 136 I N 2.019 122.624 120.570 0.058 0.000 2.307 136 I HA 0.517 4.687 4.170 0.000 0.000 0.289 136 I C -0.943 175.195 176.117 0.034 0.000 1.021 136 I CA -0.862 60.489 61.300 0.086 0.000 1.224 136 I CB -0.401 37.629 38.000 0.050 0.000 1.376 136 I HN 0.539 nan 8.210 nan 0.000 0.470 137 F N 5.379 125.340 119.950 0.017 0.000 2.494 137 F HA 0.449 4.976 4.527 0.000 0.000 0.369 137 F C 1.604 177.432 175.800 0.047 0.000 1.098 137 F CA 0.748 58.742 58.000 -0.010 0.000 1.154 137 F CB 0.744 39.647 39.000 -0.163 0.000 1.103 137 F HN 0.773 nan 8.300 nan 0.000 0.549 138 K N 4.095 124.600 120.400 0.174 0.000 2.099 138 K HA 0.198 4.518 4.320 0.000 0.000 0.203 138 K C 0.874 177.582 176.600 0.180 0.000 1.047 138 K CA 0.850 57.222 56.287 0.142 0.000 0.963 138 K CB 0.212 32.763 32.500 0.084 0.000 0.759 138 K HN 0.621 nan 8.250 nan 0.000 0.451 139 R N -0.814 119.834 120.500 0.246 0.000 2.563 139 R HA 0.416 4.756 4.340 0.000 0.000 0.262 139 R C -1.523 174.882 176.300 0.174 0.000 1.128 139 R CA 0.010 56.227 56.100 0.195 0.000 0.969 139 R CB 1.447 31.806 30.300 0.099 0.000 1.251 139 R HN 0.296 nan 8.270 nan 0.000 0.442 140 K N 4.140 124.545 120.400 0.008 0.000 2.379 140 K HA 0.251 4.571 4.320 0.000 0.000 0.284 140 K C 0.826 177.319 176.600 -0.179 0.000 1.044 140 K CA -0.043 56.002 56.287 -0.403 0.000 0.974 140 K CB 0.206 32.505 32.500 -0.335 0.000 0.962 140 K HN 0.590 nan 8.250 nan 0.000 0.474 141 L N 0.947 122.065 121.223 -0.174 0.000 2.298 141 L HA 0.297 4.637 4.340 0.000 0.000 0.209 141 L C 1.278 178.114 176.870 -0.057 0.000 1.084 141 L CA 0.778 55.578 54.840 -0.067 0.000 0.816 141 L CB 0.410 42.454 42.059 -0.025 0.000 0.967 141 L HN 0.943 nan 8.230 nan 0.000 0.460 142 G N -0.948 107.802 108.800 -0.084 0.000 2.441 142 G HA2 0.423 4.383 3.960 0.000 0.000 0.294 142 G HA3 0.423 4.383 3.960 0.000 0.000 0.294 142 G C -1.627 173.238 174.900 -0.059 0.000 1.393 142 G CA -0.004 45.064 45.100 -0.053 0.000 0.796 142 G HN -0.054 nan 8.290 nan 0.000 0.494 143 S N -0.916 114.758 115.700 -0.043 0.000 2.668 143 S HA 0.812 5.282 4.470 0.000 0.000 0.277 143 S C 0.169 174.730 174.600 -0.065 0.000 1.170 143 S CA 0.165 58.340 58.200 -0.042 0.000 0.994 143 S CB 1.488 64.666 63.200 -0.036 0.000 1.051 143 S HN 1.794 nan 8.310 nan 0.000 0.484 144 G N 1.003 109.748 108.800 -0.091 0.000 2.828 144 G HA2 0.692 4.652 3.960 0.000 0.000 0.244 144 G HA3 0.692 4.652 3.960 0.000 0.000 0.244 144 G C 0.818 175.553 174.900 -0.274 0.000 1.365 144 G CA -0.441 44.534 45.100 -0.207 0.000 1.041 144 G HN 1.139 nan 8.290 nan 0.000 0.560 145 A N -1.285 121.219 122.820 -0.527 0.000 1.975 145 A HA 0.271 4.591 4.320 0.000 0.000 0.215 145 A C 1.904 179.302 177.584 -0.310 0.000 1.170 145 A CA 1.096 52.875 52.037 -0.430 0.000 0.656 145 A CB -0.380 18.341 19.000 -0.465 0.000 0.821 145 A HN 0.448 nan 8.150 nan 0.000 0.449 146 F N -0.411 119.537 119.950 -0.004 0.000 2.367 146 F HA 0.417 4.944 4.527 -0.000 0.000 0.298 146 F C 1.469 177.264 175.800 -0.009 0.000 1.094 146 F CA 0.232 58.227 58.000 -0.009 0.000 1.409 146 F CB -0.672 38.320 39.000 -0.013 0.000 1.064 146 F HN 0.385 nan 8.300 nan 0.000 0.528 147 G N -0.889 107.969 108.800 0.097 0.000 2.360 147 G HA2 0.305 4.265 3.960 0.000 0.000 0.276 147 G HA3 0.305 4.265 3.960 0.000 0.000 0.276 147 G C -2.177 172.760 174.900 0.062 0.000 1.256 147 G CA -0.927 44.218 45.100 0.075 0.000 0.890 147 G HN -0.034 nan 8.290 nan 0.000 0.486 148 D N -1.036 119.424 120.400 0.100 0.000 2.299 148 D HA 0.622 5.262 4.640 0.000 0.000 0.243 148 D C -0.315 176.066 176.300 0.136 0.000 0.982 148 D CA -0.262 53.794 54.000 0.093 0.000 0.924 148 D CB 2.338 43.213 40.800 0.124 0.000 1.238 148 D HN 0.318 nan 8.370 nan 0.000 0.484 149 V N 1.217 121.154 119.914 0.038 0.000 2.417 149 V HA 0.433 4.553 4.120 0.000 0.000 0.291 149 V C -0.782 175.285 176.094 -0.047 0.000 1.024 149 V CA -0.579 61.755 62.300 0.058 0.000 0.861 149 V CB 1.192 33.033 31.823 0.031 0.000 0.985 149 V HN 0.525 nan 8.190 nan 0.000 0.436 150 H N 2.809 121.955 119.070 0.127 0.000 2.690 150 H HA 0.628 5.184 4.556 0.000 0.000 0.368 150 H C -0.725 174.622 175.328 0.033 0.000 1.150 150 H CA -0.669 55.459 56.048 0.132 0.000 1.174 150 H CB 2.028 31.978 29.762 0.313 0.000 1.684 150 H HN 0.604 nan 8.280 nan 0.000 0.538 151 L N 4.466 125.777 121.223 0.147 0.000 2.281 151 L HA 0.444 4.784 4.340 0.000 0.000 0.285 151 L C -0.619 176.261 176.870 0.017 0.000 1.074 151 L CA -0.237 54.641 54.840 0.063 0.000 0.817 151 L CB 0.041 42.135 42.059 0.059 0.000 1.168 151 L HN 0.521 nan 8.230 nan 0.000 0.434 152 V N 1.926 121.789 119.914 -0.084 0.000 3.158 152 V HA 0.727 4.847 4.120 0.000 0.000 0.315 152 V C -0.842 175.220 176.094 -0.053 0.000 1.148 152 V CA -0.799 61.392 62.300 -0.182 0.000 1.042 152 V CB 1.865 33.380 31.823 -0.515 0.000 1.101 152 V HN 0.869 nan 8.190 nan 0.000 0.448 153 E N 0.352 120.545 120.200 -0.012 0.000 2.246 153 E HA 0.360 4.710 4.350 0.000 0.000 0.266 153 E C -0.930 175.715 176.600 0.075 0.000 0.880 153 E CA -0.559 55.860 56.400 0.031 0.000 0.762 153 E CB 2.102 31.808 29.700 0.010 0.000 1.180 153 E HN 0.902 nan 8.360 nan 0.000 0.416 154 E N 3.671 123.908 120.200 0.062 0.000 2.290 154 E HA 0.064 4.414 4.350 0.000 0.000 0.277 154 E C 0.856 177.361 176.600 -0.160 0.000 1.035 154 E CA -0.035 56.307 56.400 -0.096 0.000 0.873 154 E CB 0.700 30.340 29.700 -0.099 0.000 1.029 154 E HN 0.513 nan 8.360 nan 0.000 0.419 155 R N 2.608 122.959 120.500 -0.248 0.000 2.120 155 R HA -0.174 4.166 4.340 0.000 0.000 0.234 155 R C 2.300 178.519 176.300 -0.135 0.000 1.123 155 R CA 1.558 57.559 56.100 -0.164 0.000 0.975 155 R CB -0.235 29.964 30.300 -0.168 0.000 0.866 155 R HN 0.623 nan 8.270 nan 0.000 0.446 156 S N 0.148 115.745 115.700 -0.172 0.000 2.371 156 S HA -0.051 4.419 4.470 0.000 0.000 0.224 156 S C 2.081 176.626 174.600 -0.092 0.000 1.029 156 S CA 1.692 59.818 58.200 -0.123 0.000 0.978 156 S CB -0.156 62.960 63.200 -0.140 0.000 0.833 156 S HN 0.415 nan 8.310 nan 0.000 0.466 157 S N -0.860 114.781 115.700 -0.099 0.000 2.506 157 S HA 0.474 4.944 4.470 0.000 0.000 0.219 157 S C 1.777 176.343 174.600 -0.057 0.000 1.031 157 S CA 0.887 59.042 58.200 -0.075 0.000 0.911 157 S CB -0.134 63.014 63.200 -0.087 0.000 0.812 157 S HN 1.733 nan 8.310 nan 0.000 0.497 158 G N 0.373 109.139 108.800 -0.056 0.000 2.162 158 G HA2 -0.154 3.807 3.960 0.000 0.000 0.260 158 G HA3 -0.154 3.807 3.960 0.000 0.000 0.260 158 G C -0.004 174.881 174.900 -0.026 0.000 0.976 158 G CA 0.298 45.376 45.100 -0.036 0.000 0.655 158 G HN 0.461 nan 8.290 nan 0.000 0.533 159 L N 1.297 122.498 121.223 -0.037 0.000 2.380 159 L HA 0.413 4.753 4.340 0.000 0.000 0.273 159 L C 0.890 177.757 176.870 -0.004 0.000 1.138 159 L CA -0.132 54.690 54.840 -0.031 0.000 0.832 159 L CB 0.831 42.848 42.059 -0.069 0.000 1.124 159 L HN 0.278 nan 8.230 nan 0.000 0.454 160 E N 4.231 124.437 120.200 0.010 0.000 2.313 160 E HA 0.343 4.693 4.350 0.000 0.000 0.276 160 E C -0.457 176.171 176.600 0.047 0.000 1.031 160 E CA -0.487 55.929 56.400 0.027 0.000 0.857 160 E CB 0.942 30.660 29.700 0.030 0.000 1.040 160 E HN 0.326 nan 8.360 nan 0.000 0.408 161 R N 0.808 121.333 120.500 0.042 0.000 2.855 161 R HA 0.505 4.845 4.340 0.000 0.000 0.266 161 R C -0.994 175.310 176.300 0.006 0.000 1.034 161 R CA -0.961 55.175 56.100 0.061 0.000 0.944 161 R CB 1.344 31.683 30.300 0.065 0.000 1.219 161 R HN 0.400 nan 8.270 nan 0.000 0.474 162 V N 1.276 121.204 119.914 0.024 0.000 2.495 162 V HA 0.602 4.722 4.120 0.000 0.000 0.298 162 V C -0.580 175.505 176.094 -0.015 0.000 1.031 162 V CA -0.695 61.608 62.300 0.005 0.000 0.871 162 V CB 1.432 33.279 31.823 0.040 0.000 0.988 162 V HN 0.600 nan 8.190 nan 0.000 0.432 163 I N 5.408 125.963 120.570 -0.025 0.000 2.354 163 I HA 0.478 4.648 4.170 0.000 0.000 0.292 163 I C -0.199 176.005 176.117 0.145 0.000 0.989 163 I CA -0.788 60.523 61.300 0.018 0.000 1.188 163 I CB 1.795 39.748 38.000 -0.079 0.000 1.342 163 I HN 0.605 nan 8.210 nan 0.000 0.457 164 K N 4.563 125.038 120.400 0.125 0.000 2.284 164 K HA 0.263 4.583 4.320 0.000 0.000 0.287 164 K C -0.548 176.139 176.600 0.146 0.000 1.081 164 K CA -0.106 56.260 56.287 0.132 0.000 0.910 164 K CB 0.646 33.198 32.500 0.087 0.000 1.088 164 K HN 0.486 nan 8.250 nan 0.000 0.478 165 T N 5.402 120.060 114.554 0.172 0.000 2.817 165 T HA 0.379 4.729 4.350 0.000 0.000 0.293 165 T C 0.115 174.821 174.700 0.010 0.000 0.964 165 T CA -0.325 61.811 62.100 0.061 0.000 1.085 165 T CB 0.256 69.213 68.868 0.147 0.000 0.921 165 T HN 0.424 nan 8.240 nan 0.000 0.502 166 I N 3.866 124.381 120.570 -0.092 0.000 2.382 166 I HA 0.254 4.424 4.170 0.000 0.000 0.285 166 I C 0.008 176.096 176.117 -0.048 0.000 1.007 166 I CA -0.794 60.494 61.300 -0.020 0.000 1.142 166 I CB 1.043 39.023 38.000 -0.034 0.000 1.289 166 I HN 0.613 nan 8.210 nan 0.000 0.453 167 N N 5.418 124.129 118.700 0.018 0.000 2.406 167 N HA 0.096 4.836 4.740 0.000 0.000 0.265 167 N C 1.221 176.755 175.510 0.040 0.000 1.203 167 N CA -0.158 52.907 53.050 0.025 0.000 0.945 167 N CB 0.866 39.377 38.487 0.040 0.000 1.165 167 N HN 0.675 nan 8.380 nan 0.000 0.485 168 K N 1.683 122.100 120.400 0.028 0.000 2.360 168 K HA -0.161 4.159 4.320 0.000 0.000 0.201 168 K C 1.180 177.804 176.600 0.040 0.000 1.046 168 K CA 1.270 57.572 56.287 0.025 0.000 0.945 168 K CB -0.390 32.118 32.500 0.013 0.000 0.750 168 K HN 0.492 nan 8.250 nan 0.000 0.464 169 D N 0.261 120.697 120.400 0.060 0.000 2.149 169 D HA -0.111 4.529 4.640 0.000 0.000 0.198 169 D C 1.670 178.000 176.300 0.050 0.000 0.990 169 D CA 0.803 54.838 54.000 0.058 0.000 0.839 169 D CB 0.113 40.953 40.800 0.067 0.000 0.948 169 D HN 0.260 nan 8.370 nan 0.000 0.460 170 R N 0.708 121.244 120.500 0.060 0.000 2.313 170 R HA 0.133 4.473 4.340 0.000 0.000 0.199 170 R C 0.164 176.506 176.300 0.070 0.000 0.958 170 R CA -0.024 56.119 56.100 0.073 0.000 1.047 170 R CB -0.266 30.097 30.300 0.106 0.000 0.955 170 R HN 0.003 nan 8.270 nan 0.000 0.481 171 S N 2.035 117.762 115.700 0.045 0.000 2.544 171 S HA -0.039 4.431 4.470 0.000 0.000 0.290 171 S C 1.389 176.002 174.600 0.022 0.000 1.276 171 S CA -0.022 58.192 58.200 0.023 0.000 1.075 171 S CB 0.795 63.999 63.200 0.007 0.000 0.849 171 S HN 0.381 nan 8.310 nan 0.000 0.494 172 Q N 1.106 120.917 119.800 0.018 0.000 2.246 172 Q HA 0.284 4.624 4.340 0.000 0.000 0.222 172 Q C -0.258 175.745 176.000 0.005 0.000 0.851 172 Q CA -0.025 55.787 55.803 0.015 0.000 0.945 172 Q CB 0.191 28.942 28.738 0.022 0.000 1.122 172 Q HN 0.454 nan 8.270 nan 0.000 0.508 173 V N 2.208 122.120 119.914 -0.003 0.000 2.769 173 V HA 0.433 4.553 4.120 0.000 0.000 0.312 173 V C -2.256 173.831 176.094 -0.011 0.000 1.058 173 V CA -2.410 59.884 62.300 -0.010 0.000 0.952 173 V CB 1.315 33.127 31.823 -0.018 0.000 1.019 173 V HN 0.069 nan 8.190 nan 0.000 0.445 174 P HA -0.000 nan 4.420 nan 0.000 0.261 174 P C 0.698 177.989 177.300 -0.015 0.000 1.165 174 P CA 0.623 63.717 63.100 -0.011 0.000 0.759 174 P CB 0.325 32.019 31.700 -0.011 0.000 0.772 175 M N 2.001 121.593 119.600 -0.014 0.000 2.632 175 M HA -0.010 4.470 4.480 0.000 0.000 0.256 175 M C 1.826 178.114 176.300 -0.020 0.000 1.080 175 M CA 2.332 57.622 55.300 -0.017 0.000 1.084 175 M CB -2.027 30.566 32.600 -0.012 0.000 1.439 175 M HN 0.517 nan 8.290 nan 0.000 0.509 176 E N -0.018 120.171 120.200 -0.018 0.000 2.107 176 E HA 0.004 4.354 4.350 0.000 0.000 0.191 176 E C 1.964 178.549 176.600 -0.025 0.000 0.982 176 E CA 1.972 58.361 56.400 -0.018 0.000 0.809 176 E CB -1.254 28.437 29.700 -0.015 0.000 0.756 176 E HN 1.020 nan 8.360 nan 0.000 0.459 177 Q N 0.068 119.852 119.800 -0.028 0.000 2.172 177 Q HA 0.194 4.534 4.340 0.000 0.000 0.200 177 Q C 2.340 178.313 176.000 -0.045 0.000 0.964 177 Q CA 1.320 57.103 55.803 -0.033 0.000 0.855 177 Q CB -0.603 28.117 28.738 -0.031 0.000 0.918 177 Q HN 0.753 nan 8.270 nan 0.000 0.444 178 I N 0.066 120.606 120.570 -0.050 0.000 2.252 178 I HA -0.194 3.977 4.170 0.000 0.000 0.245 178 I C 2.636 178.714 176.117 -0.065 0.000 1.102 178 I CA 1.562 62.821 61.300 -0.068 0.000 1.385 178 I CB -0.072 37.887 38.000 -0.070 0.000 1.064 178 I HN 0.515 nan 8.210 nan 0.000 0.414 179 E N 1.139 121.310 120.200 -0.048 0.000 2.150 179 E HA -0.217 4.133 4.350 0.000 0.000 0.193 179 E C 2.268 178.840 176.600 -0.047 0.000 0.985 179 E CA 1.134 57.508 56.400 -0.043 0.000 0.814 179 E CB 0.046 29.729 29.700 -0.028 0.000 0.752 179 E HN 0.497 nan 8.360 nan 0.000 0.466 180 A N 0.971 123.764 122.820 -0.044 0.000 1.873 180 A HA -0.193 4.127 4.320 0.000 0.000 0.215 180 A C 1.972 179.524 177.584 -0.054 0.000 1.186 180 A CA 1.425 53.436 52.037 -0.043 0.000 0.616 180 A CB -0.427 18.552 19.000 -0.035 0.000 0.823 180 A HN 0.253 nan 8.150 nan 0.000 0.442 181 E N -0.404 119.758 120.200 -0.063 0.000 2.051 181 E HA -0.150 4.200 4.350 0.000 0.000 0.192 181 E C 1.906 178.442 176.600 -0.106 0.000 0.991 181 E CA 1.220 57.573 56.400 -0.078 0.000 0.799 181 E CB -0.240 29.410 29.700 -0.083 0.000 0.748 181 E HN 0.676 nan 8.360 nan 0.000 0.449 182 I N 1.016 121.523 120.570 -0.106 0.000 2.286 182 I HA -0.276 3.894 4.170 0.000 0.000 0.248 182 I C 2.849 178.898 176.117 -0.114 0.000 1.115 182 I CA 1.573 62.802 61.300 -0.119 0.000 1.392 182 I CB -0.555 37.386 38.000 -0.099 0.000 1.065 182 I HN 0.196 nan 8.210 nan 0.000 0.418 183 E N 0.621 120.768 120.200 -0.088 0.000 2.077 183 E HA -0.164 4.186 4.350 0.000 0.000 0.193 183 E C 2.225 178.774 176.600 -0.084 0.000 0.989 183 E CA 1.860 58.214 56.400 -0.077 0.000 0.800 183 E CB -1.113 28.554 29.700 -0.055 0.000 0.746 183 E HN 0.343 nan 8.360 nan 0.000 0.452 184 V N 0.875 120.736 119.914 -0.088 0.000 2.358 184 V HA -0.198 3.922 4.120 0.000 0.000 0.246 184 V C 2.772 178.775 176.094 -0.150 0.000 1.047 184 V CA 1.690 63.935 62.300 -0.092 0.000 1.035 184 V CB -0.509 31.273 31.823 -0.069 0.000 0.658 184 V HN 0.541 nan 8.190 nan 0.000 0.452 185 L N -0.002 121.092 121.223 -0.215 0.000 2.079 185 L HA -0.228 4.112 4.340 0.000 0.000 0.210 185 L C 2.597 179.304 176.870 -0.271 0.000 1.081 185 L CA 1.903 56.532 54.840 -0.351 0.000 0.752 185 L CB -0.660 41.162 42.059 -0.394 0.000 0.896 185 L HN 0.325 nan 8.230 nan 0.000 0.433 186 K N 0.318 120.610 120.400 -0.180 0.000 2.097 186 K HA -0.173 4.147 4.320 0.000 0.000 0.206 186 K C 2.231 178.772 176.600 -0.099 0.000 1.049 186 K CA 1.616 57.821 56.287 -0.137 0.000 0.933 186 K CB -0.003 32.434 32.500 -0.105 0.000 0.717 186 K HN 0.357 nan 8.250 nan 0.000 0.442 187 S N 0.500 116.155 115.700 -0.076 0.000 2.561 187 S HA 0.014 4.484 4.470 0.000 0.000 0.225 187 S C 0.814 175.436 174.600 0.036 0.000 0.977 187 S CA -0.108 58.079 58.200 -0.023 0.000 0.926 187 S CB -0.391 62.797 63.200 -0.020 0.000 0.769 187 S HN 0.213 nan 8.310 nan 0.000 0.533 188 L N 2.992 124.221 121.223 0.010 0.000 2.600 188 L HA 0.283 4.623 4.340 0.000 0.000 0.278 188 L C -0.186 176.780 176.870 0.159 0.000 1.139 188 L CA -0.156 54.792 54.840 0.181 0.000 0.933 188 L CB -0.250 41.823 42.059 0.023 0.000 1.266 188 L HN 0.187 nan 8.230 nan 0.000 0.471 189 D N 3.784 124.312 120.400 0.213 0.000 2.460 189 D HA 0.287 4.927 4.640 0.000 0.000 0.232 189 D C -0.786 175.372 176.300 -0.237 0.000 1.079 189 D CA -0.063 53.937 54.000 0.000 0.000 0.864 189 D CB 0.517 41.327 40.800 0.015 0.000 1.048 189 D HN 0.387 nan 8.370 nan 0.000 0.523 190 H N 3.704 122.589 119.070 -0.309 0.000 3.079 190 H HA 0.237 4.793 4.556 -0.000 0.000 0.356 190 H C -2.349 172.875 175.328 -0.174 0.000 1.221 190 H CA -1.306 54.508 56.048 -0.390 0.000 1.185 190 H CB 2.555 32.000 29.762 -0.527 0.000 1.882 190 H HN 0.163 nan 8.280 nan 0.000 0.543 191 P HA 0.008 nan 4.420 nan 0.000 0.234 191 P C -0.113 177.204 177.300 0.028 0.000 1.167 191 P CA 0.887 63.886 63.100 -0.169 0.000 0.763 191 P CB 0.328 31.878 31.700 -0.251 0.000 0.835 192 N N -0.961 117.922 118.700 0.304 0.000 2.197 192 N HA 0.239 4.979 4.740 0.000 0.000 0.228 192 N C -0.024 175.610 175.510 0.208 0.000 1.212 192 N CA -0.177 53.020 53.050 0.244 0.000 0.883 192 N CB 0.565 39.199 38.487 0.245 0.000 1.107 192 N HN 0.100 nan 8.380 nan 0.000 0.519 193 I N 0.963 121.669 120.570 0.227 0.000 2.433 193 I HA 0.303 4.473 4.170 0.000 0.000 0.292 193 I C -0.278 175.906 176.117 0.111 0.000 1.001 193 I CA -1.173 60.255 61.300 0.213 0.000 1.119 193 I CB 1.962 40.121 38.000 0.265 0.000 1.289 193 I HN -0.048 nan 8.210 nan 0.000 0.438 194 I N 5.884 126.517 120.570 0.106 0.000 2.845 194 I HA -0.132 4.038 4.170 0.000 0.000 0.296 194 I C 0.423 176.493 176.117 -0.079 0.000 1.216 194 I CA 0.502 61.812 61.300 0.017 0.000 1.438 194 I CB 0.153 38.176 38.000 0.038 0.000 1.342 194 I HN 0.420 nan 8.210 nan 0.000 0.577 195 K N 7.785 128.079 120.400 -0.177 0.000 2.258 195 K HA 0.454 4.774 4.320 0.000 0.000 0.284 195 K C -0.998 175.302 176.600 -0.500 0.000 1.051 195 K CA 0.039 56.118 56.287 -0.348 0.000 0.923 195 K CB 0.338 32.566 32.500 -0.454 0.000 1.046 195 K HN 0.519 nan 8.250 nan 0.000 0.474 196 I N 6.751 127.086 120.570 -0.392 0.000 2.321 196 I HA 0.176 4.346 4.170 0.000 0.000 0.291 196 I C 0.402 176.327 176.117 -0.321 0.000 0.998 196 I CA -0.426 60.685 61.300 -0.314 0.000 1.227 196 I CB 0.804 38.698 38.000 -0.177 0.000 1.368 196 I HN 0.700 nan 8.210 nan 0.000 0.466 197 F N 3.498 123.441 119.950 -0.013 0.000 2.123 197 F HA 0.100 4.627 4.527 -0.000 0.000 0.289 197 F C 0.814 176.586 175.800 -0.046 0.000 1.099 197 F CA 0.546 58.542 58.000 -0.008 0.000 1.234 197 F CB 0.223 39.242 39.000 0.032 0.000 1.034 197 F HN 0.390 nan 8.300 nan 0.000 0.479 198 E N -1.377 118.898 120.200 0.125 0.000 2.408 198 E HA 0.494 4.844 4.350 0.000 0.000 0.275 198 E C -1.478 175.008 176.600 -0.190 0.000 0.935 198 E CA -0.661 55.666 56.400 -0.122 0.000 0.775 198 E CB 3.109 32.634 29.700 -0.291 0.000 1.277 198 E HN -0.313 nan 8.360 nan 0.000 0.455 199 V N 2.594 122.315 119.914 -0.322 0.000 2.444 199 V HA 0.494 4.614 4.120 0.000 0.000 0.294 199 V C -1.062 174.843 176.094 -0.315 0.000 1.022 199 V CA -0.616 61.565 62.300 -0.199 0.000 0.850 199 V CB 0.313 32.080 31.823 -0.093 0.000 0.992 199 V HN 0.520 nan 8.190 nan 0.000 0.426 200 F N 2.713 122.780 119.950 0.194 0.000 2.541 200 F HA 0.741 5.268 4.527 -0.000 0.000 0.331 200 F C 0.399 176.382 175.800 0.305 0.000 1.057 200 F CA -0.636 57.506 58.000 0.237 0.000 0.975 200 F CB 1.853 41.004 39.000 0.252 0.000 1.246 200 F HN 0.597 nan 8.300 nan 0.000 0.484 201 E N -0.019 120.470 120.200 0.482 0.000 2.321 201 E HA 0.374 4.724 4.350 0.000 0.000 0.278 201 E C -1.963 174.840 176.600 0.339 0.000 0.902 201 E CA -0.975 55.642 56.400 0.361 0.000 0.758 201 E CB 2.075 31.877 29.700 0.170 0.000 1.213 201 E HN 0.323 nan 8.360 nan 0.000 0.426 202 D N 0.326 120.935 120.400 0.349 0.000 2.478 202 D HA 0.120 4.760 4.640 0.000 0.000 0.274 202 D C 1.023 177.400 176.300 0.128 0.000 1.234 202 D CA 0.475 54.635 54.000 0.268 0.000 1.069 202 D CB 0.005 41.015 40.800 0.350 0.000 1.113 202 D HN 0.643 nan 8.370 nan 0.000 0.571 203 Y N -1.216 119.118 120.300 0.056 0.000 2.293 203 Y HA -0.117 4.433 4.550 0.000 0.000 0.291 203 Y C 2.241 178.050 175.900 -0.151 0.000 1.137 203 Y CA 2.058 60.108 58.100 -0.082 0.000 1.202 203 Y CB -1.116 37.235 38.460 -0.182 0.000 0.990 203 Y HN 0.440 nan 8.280 nan 0.000 0.537 204 H N -1.338 117.767 119.070 0.058 0.000 2.388 204 H HA 0.127 4.683 4.556 0.000 0.000 0.304 204 H C 0.004 175.323 175.328 -0.016 0.000 1.049 204 H CA 0.783 56.848 56.048 0.028 0.000 1.371 204 H CB 0.360 30.144 29.762 0.036 0.000 1.436 204 H HN 0.425 nan 8.280 nan 0.000 0.544 205 N N 0.233 118.974 118.700 0.069 0.000 2.328 205 N HA 0.300 5.040 4.740 0.000 0.000 0.299 205 N C -0.990 174.351 175.510 -0.282 0.000 1.179 205 N CA -0.451 52.485 53.050 -0.190 0.000 0.793 205 N CB 2.231 40.432 38.487 -0.477 0.000 1.366 205 N HN 0.038 nan 8.380 nan 0.000 0.493 206 M N 1.135 120.540 119.600 -0.325 0.000 2.363 206 M HA 0.373 4.853 4.480 0.000 0.000 0.343 206 M C -1.266 174.807 176.300 -0.379 0.000 1.165 206 M CA -0.522 54.648 55.300 -0.217 0.000 1.046 206 M CB 1.111 33.660 32.600 -0.084 0.000 1.648 206 M HN 0.426 nan 8.290 nan 0.000 0.452 207 Y N 3.026 123.413 120.300 0.145 0.000 2.376 207 Y HA 0.467 5.017 4.550 -0.000 0.000 0.326 207 Y C -0.433 175.531 175.900 0.106 0.000 0.970 207 Y CA -0.574 57.618 58.100 0.154 0.000 1.248 207 Y CB 0.753 39.353 38.460 0.234 0.000 1.117 207 Y HN 0.503 nan 8.280 nan 0.000 0.476 208 I N 4.425 125.089 120.570 0.157 0.000 2.337 208 I HA 0.219 4.389 4.170 0.000 0.000 0.291 208 I C -0.490 175.672 176.117 0.074 0.000 1.046 208 I CA -0.650 60.696 61.300 0.077 0.000 1.324 208 I CB 0.683 38.695 38.000 0.021 0.000 1.409 208 I HN 0.259 nan 8.210 nan 0.000 0.494 209 V N 7.995 127.957 119.914 0.080 0.000 2.348 209 V HA 0.375 4.495 4.120 0.000 0.000 0.270 209 V C 0.243 176.430 176.094 0.154 0.000 1.037 209 V CA -0.275 62.084 62.300 0.098 0.000 0.872 209 V CB 0.764 32.709 31.823 0.204 0.000 1.002 209 V HN 0.675 nan 8.190 nan 0.000 0.464 210 M N 3.643 123.313 119.600 0.116 0.000 2.578 210 M HA 0.480 4.960 4.480 0.000 0.000 0.321 210 M C 0.268 176.681 176.300 0.188 0.000 1.182 210 M CA -0.607 54.722 55.300 0.050 0.000 0.965 210 M CB 1.997 34.603 32.600 0.010 0.000 1.694 210 M HN 0.772 nan 8.290 nan 0.000 0.461 211 E N 0.307 120.562 120.200 0.091 0.000 2.418 211 E HA 0.150 4.500 4.350 0.000 0.000 0.261 211 E C -0.539 176.139 176.600 0.130 0.000 1.070 211 E CA -0.454 56.096 56.400 0.250 0.000 0.931 211 E CB 0.764 30.539 29.700 0.125 0.000 0.954 211 E HN 0.589 nan 8.360 nan 0.000 0.439 212 T N 1.458 116.091 114.554 0.132 0.000 2.795 212 T HA 0.349 4.699 4.350 0.000 0.000 0.282 212 T C -0.507 174.239 174.700 0.076 0.000 0.980 212 T CA -0.817 61.335 62.100 0.087 0.000 1.012 212 T CB 0.244 69.157 68.868 0.075 0.000 0.936 212 T HN 0.555 nan 8.240 nan 0.000 0.457 213 C N 4.626 123.965 119.300 0.065 0.000 2.350 213 C HA 0.467 4.927 4.460 0.000 0.000 0.348 213 C C 1.475 176.507 174.990 0.070 0.000 1.260 213 C CA -0.597 58.462 59.018 0.069 0.000 1.966 213 C CB 0.474 28.253 27.740 0.065 0.000 2.380 213 C HN 1.035 nan 8.230 nan 0.000 0.535 214 E N 0.779 121.023 120.200 0.073 0.000 2.474 214 E HA 0.233 4.583 4.350 0.000 0.000 0.194 214 E C 1.666 178.313 176.600 0.079 0.000 1.041 214 E CA 0.806 57.244 56.400 0.063 0.000 0.874 214 E CB -0.011 29.717 29.700 0.047 0.000 0.914 214 E HN 1.023 nan 8.360 nan 0.000 0.498 215 G N 0.299 109.175 108.800 0.127 0.000 2.684 215 G HA2 -0.390 3.570 3.960 0.000 0.000 0.342 215 G HA3 -0.390 3.570 3.960 0.000 0.000 0.342 215 G C 0.869 175.891 174.900 0.204 0.000 1.316 215 G CA 0.336 45.557 45.100 0.201 0.000 0.994 215 G HN 0.499 nan 8.290 nan 0.000 0.541 216 G N -0.629 108.285 108.800 0.190 0.000 3.348 216 G HA2 0.496 4.456 3.960 0.000 0.000 0.180 216 G HA3 0.496 4.456 3.960 0.000 0.000 0.180 216 G C 0.269 175.276 174.900 0.178 0.000 1.915 216 G CA 0.553 45.745 45.100 0.153 0.000 0.937 216 G HN 0.826 nan 8.290 nan 0.000 0.564 217 E N -0.083 120.185 120.200 0.113 0.000 2.390 217 E HA 0.167 4.517 4.350 0.000 0.000 0.261 217 E C 1.216 177.874 176.600 0.096 0.000 1.076 217 E CA -0.552 55.878 56.400 0.050 0.000 0.905 217 E CB 1.719 31.440 29.700 0.036 0.000 0.984 217 E HN 0.260 nan 8.360 nan 0.000 0.427 218 L N 3.454 124.639 121.223 -0.063 0.000 2.131 218 L HA -0.150 4.190 4.340 0.000 0.000 0.210 218 L C 1.801 178.714 176.870 0.072 0.000 1.092 218 L CA 1.335 56.165 54.840 -0.017 0.000 0.759 218 L CB -0.405 41.537 42.059 -0.195 0.000 0.903 218 L HN 0.639 nan 8.230 nan 0.000 0.435 219 L N -0.077 121.166 121.223 0.033 0.000 2.081 219 L HA -0.232 4.108 4.340 0.000 0.000 0.212 219 L C 2.479 179.373 176.870 0.039 0.000 1.080 219 L CA 2.137 56.997 54.840 0.033 0.000 0.754 219 L CB -0.783 41.323 42.059 0.077 0.000 0.893 219 L HN 0.473 nan 8.230 nan 0.000 0.433 220 E N -0.298 119.949 120.200 0.078 0.000 2.110 220 E HA -0.273 4.077 4.350 0.000 0.000 0.193 220 E C 2.323 178.955 176.600 0.053 0.000 0.988 220 E CA 1.233 57.674 56.400 0.068 0.000 0.804 220 E CB -0.260 29.488 29.700 0.080 0.000 0.745 220 E HN 0.368 nan 8.360 nan 0.000 0.458 221 R N 0.398 120.962 120.500 0.107 0.000 2.096 221 R HA -0.028 4.312 4.340 0.000 0.000 0.235 221 R C 2.169 178.469 176.300 -0.000 0.000 1.127 221 R CA 1.729 57.872 56.100 0.072 0.000 0.968 221 R CB -0.693 29.741 30.300 0.223 0.000 0.861 221 R HN 0.373 nan 8.270 nan 0.000 0.440 222 I N -0.626 119.916 120.570 -0.047 0.000 2.233 222 I HA -0.213 3.957 4.170 0.000 0.000 0.243 222 I C 2.131 178.187 176.117 -0.102 0.000 1.093 222 I CA 0.959 62.159 61.300 -0.168 0.000 1.380 222 I CB -0.311 37.404 38.000 -0.475 0.000 1.067 222 I HN -0.051 nan 8.210 nan 0.000 0.413 223 V N 0.116 120.002 119.914 -0.047 0.000 2.287 223 V HA -0.302 3.818 4.120 0.000 0.000 0.248 223 V C 2.560 178.653 176.094 -0.001 0.000 1.053 223 V CA 2.230 64.533 62.300 0.006 0.000 1.027 223 V CB -0.556 31.290 31.823 0.038 0.000 0.646 223 V HN 0.373 nan 8.190 nan 0.000 0.447 224 S N -0.367 115.326 115.700 -0.012 0.000 2.399 224 S HA -0.146 4.324 4.470 0.000 0.000 0.231 224 S C 2.110 176.691 174.600 -0.033 0.000 1.022 224 S CA 1.302 59.489 58.200 -0.022 0.000 0.983 224 S CB -0.344 62.836 63.200 -0.033 0.000 0.803 224 S HN 0.664 nan 8.310 nan 0.000 0.480 225 A N 0.968 123.763 122.820 -0.042 0.000 1.929 225 A HA -0.091 4.229 4.320 0.000 0.000 0.216 225 A C 2.036 179.604 177.584 -0.026 0.000 1.176 225 A CA 1.048 53.058 52.037 -0.046 0.000 0.628 225 A CB -0.453 18.513 19.000 -0.057 0.000 0.816 225 A HN 0.518 nan 8.150 nan 0.000 0.444 226 Q N -0.458 119.334 119.800 -0.013 0.000 2.084 226 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 226 Q C 2.393 178.396 176.000 0.005 0.000 0.978 226 Q CA 1.442 57.249 55.803 0.007 0.000 0.844 226 Q CB -0.379 28.378 28.738 0.032 0.000 0.898 226 Q HN 0.676 nan 8.270 nan 0.000 0.426 227 A N 1.153 123.974 122.820 0.001 0.000 1.898 227 A HA -0.154 4.166 4.320 0.000 0.000 0.216 227 A C 1.913 179.492 177.584 -0.008 0.000 1.181 227 A CA 1.199 53.236 52.037 -0.000 0.000 0.620 227 A CB -0.270 18.730 19.000 -0.001 0.000 0.819 227 A HN 0.182 nan 8.150 nan 0.000 0.442 228 R N -1.435 119.055 120.500 -0.016 0.000 2.275 228 R HA 0.143 4.483 4.340 0.000 0.000 0.199 228 R C 1.312 177.601 176.300 -0.019 0.000 0.989 228 R CA 0.521 56.608 56.100 -0.021 0.000 1.016 228 R CB -0.168 30.113 30.300 -0.033 0.000 0.918 228 R HN 0.682 nan 8.270 nan 0.000 0.473 229 G N 2.028 110.819 108.800 -0.015 0.000 2.168 229 G HA2 -0.349 3.611 3.960 0.000 0.000 0.257 229 G HA3 -0.349 3.611 3.960 0.000 0.000 0.257 229 G C 0.022 174.912 174.900 -0.018 0.000 0.997 229 G CA 0.549 45.642 45.100 -0.013 0.000 0.708 229 G HN 0.307 nan 8.290 nan 0.000 0.520 230 K N 0.573 120.958 120.400 -0.026 0.000 2.404 230 K HA 0.681 5.001 4.320 0.000 0.000 0.257 230 K C 0.789 177.367 176.600 -0.036 0.000 1.026 230 K CA -0.091 56.177 56.287 -0.032 0.000 0.951 230 K CB 0.570 33.045 32.500 -0.041 0.000 1.203 230 K HN 0.554 nan 8.250 nan 0.000 0.446 231 A N 4.603 127.409 122.820 -0.025 0.000 2.540 231 A HA 0.094 4.414 4.320 0.000 0.000 0.239 231 A C 0.063 177.637 177.584 -0.017 0.000 1.061 231 A CA -0.112 51.914 52.037 -0.019 0.000 0.758 231 A CB -0.007 18.985 19.000 -0.012 0.000 0.991 231 A HN 0.820 nan 8.150 nan 0.000 0.502 232 L N 3.050 124.270 121.223 -0.005 0.000 2.477 232 L HA 0.101 4.441 4.340 0.000 0.000 0.272 232 L C 1.263 178.183 176.870 0.083 0.000 1.157 232 L CA -0.173 54.685 54.840 0.030 0.000 0.889 232 L CB 0.275 42.394 42.059 0.100 0.000 1.158 232 L HN 0.941 nan 8.230 nan 0.000 0.473 233 S N 1.868 117.619 115.700 0.086 0.000 2.568 233 S HA 0.018 4.488 4.470 0.000 0.000 0.282 233 S C 0.897 175.602 174.600 0.174 0.000 1.338 233 S CA -0.518 57.746 58.200 0.107 0.000 1.045 233 S CB 1.106 64.356 63.200 0.082 0.000 0.873 233 S HN 0.690 nan 8.310 nan 0.000 0.516 234 E N 2.596 122.889 120.200 0.155 0.000 2.110 234 E HA -0.095 4.255 4.350 0.000 0.000 0.193 234 E C 2.218 178.863 176.600 0.076 0.000 0.988 234 E CA 1.086 57.614 56.400 0.215 0.000 0.804 234 E CB -0.764 29.090 29.700 0.256 0.000 0.745 234 E HN 0.934 nan 8.360 nan 0.000 0.458 235 G N 0.614 109.431 108.800 0.028 0.000 2.469 235 G HA2 -0.320 3.640 3.960 0.000 0.000 0.219 235 G HA3 -0.320 3.640 3.960 0.000 0.000 0.219 235 G C 1.403 176.322 174.900 0.032 0.000 1.150 235 G CA 1.080 46.164 45.100 -0.025 0.000 0.763 235 G HN 0.319 nan 8.290 nan 0.000 0.561 236 Y N 0.967 121.272 120.300 0.008 0.000 2.200 236 Y HA -0.040 4.510 4.550 0.000 0.000 0.290 236 Y C 2.776 178.723 175.900 0.079 0.000 1.137 236 Y CA 1.520 59.644 58.100 0.040 0.000 1.163 236 Y CB -0.211 38.275 38.460 0.043 0.000 0.988 236 Y HN 0.032 nan 8.280 nan 0.000 0.518 237 V N 0.635 120.604 119.914 0.092 0.000 2.427 237 V HA -0.268 3.852 4.120 0.000 0.000 0.248 237 V C 2.692 178.871 176.094 0.140 0.000 1.051 237 V CA 1.486 63.849 62.300 0.106 0.000 1.048 237 V CB -1.534 30.459 31.823 0.283 0.000 0.666 237 V HN 0.573 nan 8.190 nan 0.000 0.456 238 A N -0.109 122.693 122.820 -0.031 0.000 1.892 238 A HA -0.263 4.057 4.320 0.000 0.000 0.218 238 A C 2.214 179.809 177.584 0.018 0.000 1.188 238 A CA 1.989 53.837 52.037 -0.315 0.000 0.631 238 A CB -0.484 18.083 19.000 -0.722 0.000 0.822 238 A HN 0.517 nan 8.150 nan 0.000 0.447 239 E N 0.020 120.178 120.200 -0.071 0.000 2.051 239 E HA -0.165 4.185 4.350 0.000 0.000 0.192 239 E C 2.135 178.702 176.600 -0.055 0.000 0.991 239 E CA 1.158 57.520 56.400 -0.063 0.000 0.799 239 E CB -0.553 29.092 29.700 -0.091 0.000 0.748 239 E HN 0.698 nan 8.360 nan 0.000 0.449 240 L N 0.180 121.327 121.223 -0.126 0.000 2.012 240 L HA -0.209 4.131 4.340 0.000 0.000 0.210 240 L C 2.573 179.464 176.870 0.035 0.000 1.073 240 L CA 1.029 55.820 54.840 -0.081 0.000 0.748 240 L CB -0.506 41.468 42.059 -0.141 0.000 0.891 240 L HN 0.164 nan 8.230 nan 0.000 0.431 241 M N -0.293 119.407 119.600 0.168 0.000 2.229 241 M HA -0.195 4.285 4.480 0.000 0.000 0.264 241 M C 2.209 178.628 176.300 0.198 0.000 1.063 241 M CA 1.526 57.009 55.300 0.305 0.000 1.114 241 M CB -0.992 31.979 32.600 0.619 0.000 1.387 241 M HN 0.165 nan 8.290 nan 0.000 0.420 242 K N 0.333 120.797 120.400 0.106 0.000 2.063 242 K HA -0.190 4.130 4.320 0.000 0.000 0.208 242 K C 2.031 178.555 176.600 -0.127 0.000 1.048 242 K CA 1.492 57.650 56.287 -0.216 0.000 0.928 242 K CB 0.091 32.489 32.500 -0.169 0.000 0.713 242 K HN 0.414 nan 8.250 nan 0.000 0.442 243 Q N -0.104 119.672 119.800 -0.041 0.000 2.049 243 Q HA -0.141 4.199 4.340 0.000 0.000 0.198 243 Q C 2.186 178.184 176.000 -0.003 0.000 0.971 243 Q CA 1.629 57.432 55.803 -0.000 0.000 0.833 243 Q CB -0.117 28.628 28.738 0.012 0.000 0.896 243 Q HN 0.380 nan 8.270 nan 0.000 0.434 244 M N 0.050 119.641 119.600 -0.015 0.000 2.065 244 M HA -0.217 4.263 4.480 0.000 0.000 0.259 244 M C 1.854 178.112 176.300 -0.071 0.000 1.069 244 M CA 1.408 56.690 55.300 -0.030 0.000 1.110 244 M CB 0.088 32.684 32.600 -0.006 0.000 1.328 244 M HN 0.229 nan 8.290 nan 0.000 0.405 245 M N 0.049 119.611 119.600 -0.062 0.000 2.175 245 M HA -0.141 4.339 4.480 0.000 0.000 0.264 245 M C 1.724 177.935 176.300 -0.149 0.000 1.063 245 M CA 1.306 56.549 55.300 -0.094 0.000 1.119 245 M CB -1.867 30.695 32.600 -0.065 0.000 1.377 245 M HN 0.333 nan 8.290 nan 0.000 0.415 246 N N 1.069 119.692 118.700 -0.128 0.000 2.069 246 N HA -0.102 4.638 4.740 0.000 0.000 0.191 246 N C 1.769 177.145 175.510 -0.224 0.000 1.031 246 N CA 1.871 54.875 53.050 -0.078 0.000 0.852 246 N CB -0.321 38.196 38.487 0.051 0.000 1.018 246 N HN 0.355 nan 8.380 nan 0.000 0.423 247 A N 0.968 123.577 122.820 -0.352 0.000 1.883 247 A HA -0.121 4.199 4.320 0.000 0.000 0.217 247 A C 2.314 179.593 177.584 -0.508 0.000 1.186 247 A CA 1.167 52.868 52.037 -0.560 0.000 0.624 247 A CB -0.778 18.109 19.000 -0.188 0.000 0.822 247 A HN 0.173 nan 8.150 nan 0.000 0.444 248 L N -0.410 120.435 121.223 -0.629 0.000 2.017 248 L HA -0.146 4.194 4.340 0.000 0.000 0.208 248 L C 3.026 179.321 176.870 -0.958 0.000 1.073 248 L CA 1.920 56.019 54.840 -1.234 0.000 0.745 248 L CB -0.804 40.819 42.059 -0.726 0.000 0.894 248 L HN 0.400 nan 8.230 nan 0.000 0.432 249 A N -1.555 121.013 122.820 -0.420 0.000 1.908 249 A HA -0.311 4.009 4.320 0.000 0.000 0.218 249 A C 2.303 179.777 177.584 -0.183 0.000 1.181 249 A CA 2.022 53.936 52.037 -0.205 0.000 0.627 249 A CB -1.011 17.939 19.000 -0.082 0.000 0.818 249 A HN 0.518 nan 8.150 nan 0.000 0.445 250 Y N 0.527 120.645 120.300 -0.304 0.000 2.109 250 Y HA -0.173 4.377 4.550 -0.000 0.000 0.285 250 Y C 1.988 177.817 175.900 -0.118 0.000 1.131 250 Y CA 2.196 60.194 58.100 -0.170 0.000 1.121 250 Y CB -0.648 37.735 38.460 -0.128 0.000 0.987 250 Y HN 0.423 nan 8.280 nan 0.000 0.495 251 F N -1.427 118.439 119.950 -0.140 0.000 2.456 251 F HA 0.049 4.576 4.527 0.000 0.000 0.298 251 F C 1.860 177.609 175.800 -0.086 0.000 1.104 251 F CA 1.311 59.212 58.000 -0.166 0.000 1.435 251 F CB -1.483 37.569 39.000 0.086 0.000 1.078 251 F HN 0.123 nan 8.300 nan 0.000 0.546 252 H N -0.810 118.110 119.070 -0.249 0.000 2.428 252 H HA -0.067 4.489 4.556 -0.000 0.000 0.296 252 H C 2.341 177.467 175.328 -0.337 0.000 1.062 252 H CA 0.805 56.734 56.048 -0.197 0.000 1.350 252 H CB -0.057 29.540 29.762 -0.276 0.000 1.403 252 H HN 0.328 nan 8.280 nan 0.000 0.533 253 S N 0.181 115.731 115.700 -0.250 0.000 2.419 253 S HA -0.119 4.351 4.470 0.000 0.000 0.235 253 S C 1.642 175.940 174.600 -0.504 0.000 1.019 253 S CA 1.035 59.021 58.200 -0.356 0.000 0.982 253 S CB 0.042 63.071 63.200 -0.286 0.000 0.789 253 S HN 0.421 nan 8.310 nan 0.000 0.490 254 Q N 0.028 119.580 119.800 -0.413 0.000 2.220 254 Q HA 0.155 4.495 4.340 0.000 0.000 0.205 254 Q C -0.597 175.312 176.000 -0.152 0.000 0.865 254 Q CA -0.005 55.606 55.803 -0.319 0.000 0.960 254 Q CB 0.141 28.716 28.738 -0.272 0.000 1.097 254 Q HN 0.618 nan 8.270 nan 0.000 0.493 255 H N -1.589 117.487 119.070 0.010 0.000 2.886 255 H HA -0.115 4.441 4.556 0.000 0.000 0.294 255 H C -0.499 174.899 175.328 0.116 0.000 1.246 255 H CA 0.461 56.536 56.048 0.045 0.000 1.142 255 H CB -2.374 27.390 29.762 0.004 0.000 1.358 255 H HN -0.013 nan 8.280 nan 0.000 0.406 256 V N 1.145 121.233 119.914 0.291 0.000 2.435 256 V HA 0.403 4.523 4.120 0.000 0.000 0.290 256 V C 0.760 177.209 176.094 0.592 0.000 1.030 256 V CA -0.776 61.733 62.300 0.347 0.000 0.881 256 V CB 2.500 34.480 31.823 0.262 0.000 0.983 256 V HN 0.100 nan 8.190 nan 0.000 0.445 257 V N 4.133 124.302 119.914 0.425 0.000 2.357 257 V HA 0.273 4.393 4.120 0.000 0.000 0.284 257 V C 1.096 177.405 176.094 0.358 0.000 1.018 257 V CA -0.399 62.188 62.300 0.479 0.000 0.841 257 V CB 0.934 32.926 31.823 0.281 0.000 0.991 257 V HN 0.983 nan 8.190 nan 0.000 0.437 258 H N 4.801 124.049 119.070 0.297 0.000 2.290 258 H HA -0.123 4.434 4.556 0.000 0.000 0.298 258 H C 1.422 176.742 175.328 -0.013 0.000 1.087 258 H CA 2.301 58.303 56.048 -0.076 0.000 1.291 258 H CB 0.359 29.886 29.762 -0.392 0.000 1.369 258 H HN 0.794 nan 8.280 nan 0.000 0.492 259 K N -1.093 119.461 120.400 0.258 0.000 3.583 259 K HA -0.183 4.137 4.320 0.000 0.000 0.287 259 K C -0.158 176.536 176.600 0.157 0.000 1.269 259 K CA 1.179 57.555 56.287 0.149 0.000 0.998 259 K CB -1.069 31.466 32.500 0.057 0.000 1.284 259 K HN 0.341 nan 8.250 nan 0.000 0.472 260 D N 0.284 120.875 120.400 0.318 0.000 2.914 260 D HA 0.134 4.774 4.640 0.000 0.000 0.349 260 D C -1.007 175.351 176.300 0.095 0.000 1.540 260 D CA -0.294 53.828 54.000 0.204 0.000 0.778 260 D CB 0.419 41.306 40.800 0.144 0.000 1.213 260 D HN -0.078 nan 8.370 nan 0.000 0.451 261 L N 2.052 123.230 121.223 -0.075 0.000 2.455 261 L HA 0.326 4.666 4.340 0.000 0.000 0.272 261 L C 0.729 177.426 176.870 -0.288 0.000 1.174 261 L CA 0.780 55.434 54.840 -0.311 0.000 0.869 261 L CB -0.016 41.903 42.059 -0.235 0.000 1.130 261 L HN 0.307 nan 8.230 nan 0.000 0.474 262 K N 2.390 122.555 120.400 -0.392 0.000 2.736 262 K HA 0.348 4.668 4.320 0.000 0.000 0.290 262 K C -2.780 173.616 176.600 -0.341 0.000 1.033 262 K CA -1.269 54.615 56.287 -0.672 0.000 0.852 262 K CB 0.617 32.478 32.500 -1.066 0.000 1.494 262 K HN -0.047 nan 8.250 nan 0.000 0.378 263 P HA -0.225 nan 4.420 nan 0.000 0.219 263 P C 0.544 177.801 177.300 -0.071 0.000 1.146 263 P CA 1.310 64.365 63.100 -0.075 0.000 0.808 263 P CB 0.101 31.832 31.700 0.053 0.000 0.779 264 E N -1.337 118.822 120.200 -0.067 0.000 2.358 264 E HA -0.058 4.292 4.350 0.000 0.000 0.195 264 E C 0.687 177.257 176.600 -0.049 0.000 1.010 264 E CA 0.792 57.173 56.400 -0.032 0.000 0.856 264 E CB -0.905 28.794 29.700 -0.000 0.000 0.795 264 E HN 0.287 nan 8.360 nan 0.000 0.504 265 N N 0.643 119.288 118.700 -0.091 0.000 2.251 265 N HA 0.258 4.998 4.740 0.000 0.000 0.217 265 N C -0.458 174.980 175.510 -0.120 0.000 1.124 265 N CA 0.087 53.091 53.050 -0.077 0.000 0.843 265 N CB 0.724 39.176 38.487 -0.058 0.000 1.024 265 N HN 0.205 nan 8.380 nan 0.000 0.501 266 I N 1.172 121.656 120.570 -0.143 0.000 2.478 266 I HA 0.322 4.492 4.170 0.000 0.000 0.287 266 I C -0.598 175.380 176.117 -0.232 0.000 1.042 266 I CA -0.541 60.646 61.300 -0.189 0.000 1.067 266 I CB 1.917 39.780 38.000 -0.229 0.000 1.233 266 I HN -0.331 nan 8.210 nan 0.000 0.431 267 L N 5.013 126.114 121.223 -0.204 0.000 2.330 267 L HA 0.579 4.919 4.340 0.000 0.000 0.271 267 L C -0.846 175.865 176.870 -0.265 0.000 1.013 267 L CA -0.785 53.950 54.840 -0.174 0.000 0.816 267 L CB 1.595 43.634 42.059 -0.034 0.000 1.287 267 L HN 0.327 nan 8.230 nan 0.000 0.435 268 F N 0.497 120.460 119.950 0.022 0.000 2.410 268 F HA 0.147 4.674 4.527 0.000 0.000 0.348 268 F C 1.173 176.984 175.800 0.019 0.000 1.106 268 F CA -0.168 57.844 58.000 0.021 0.000 1.163 268 F CB 1.070 40.081 39.000 0.018 0.000 1.129 268 F HN 0.502 nan 8.300 nan 0.000 0.516 269 Q N 1.911 121.828 119.800 0.194 0.000 2.084 269 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 269 Q C -0.255 175.811 176.000 0.110 0.000 0.978 269 Q CA 2.127 58.003 55.803 0.121 0.000 0.844 269 Q CB -0.103 28.691 28.738 0.094 0.000 0.898 269 Q HN 0.818 nan 8.270 nan 0.000 0.426 270 D N -3.911 116.553 120.400 0.107 0.000 2.758 270 D HA 0.223 4.863 4.640 0.000 0.000 0.279 270 D C 0.152 176.450 176.300 -0.002 0.000 1.111 270 D CA 0.005 54.031 54.000 0.044 0.000 1.109 270 D CB 0.271 41.078 40.800 0.012 0.000 1.428 270 D HN -0.020 nan 8.370 nan 0.000 0.586 271 T N -2.937 111.584 114.554 -0.054 0.000 3.107 271 T HA 0.160 4.510 4.350 0.000 0.000 0.249 271 T C 0.864 175.453 174.700 -0.186 0.000 1.096 271 T CA 0.063 62.100 62.100 -0.105 0.000 1.012 271 T CB -0.722 68.105 68.868 -0.067 0.000 0.977 271 T HN 0.528 nan 8.240 nan 0.000 0.527 272 S N 2.070 117.631 115.700 -0.232 0.000 2.572 272 S HA 0.224 4.694 4.470 0.000 0.000 0.279 272 S C -1.626 172.730 174.600 -0.406 0.000 1.341 272 S CA -1.020 56.957 58.200 -0.371 0.000 1.043 272 S CB 1.035 63.854 63.200 -0.636 0.000 0.887 272 S HN -0.019 nan 8.310 nan 0.000 0.516 273 P HA -0.150 nan 4.420 nan 0.000 0.217 273 P C 0.834 178.088 177.300 -0.077 0.000 1.148 273 P CA 1.419 64.404 63.100 -0.192 0.000 0.828 273 P CB -0.285 31.376 31.700 -0.064 0.000 0.783 274 H N -3.144 115.938 119.070 0.020 0.000 2.487 274 H HA 0.349 4.905 4.556 0.000 0.000 0.290 274 H C 0.116 175.494 175.328 0.084 0.000 1.081 274 H CA -0.370 55.727 56.048 0.082 0.000 1.116 274 H CB -0.179 29.617 29.762 0.057 0.000 1.560 274 H HN -0.088 nan 8.280 nan 0.000 0.548 275 S N 2.645 118.304 115.700 -0.068 0.000 2.549 275 S HA 0.144 4.614 4.470 0.000 0.000 0.286 275 S C -2.195 172.558 174.600 0.255 0.000 1.314 275 S CA -0.877 57.364 58.200 0.069 0.000 1.062 275 S CB 0.716 63.944 63.200 0.046 0.000 0.865 275 S HN 0.316 nan 8.310 nan 0.000 0.498 276 P HA 0.318 nan 4.420 nan 0.000 0.274 276 P C -0.380 177.015 177.300 0.160 0.000 1.246 276 P CA -0.509 62.685 63.100 0.158 0.000 0.795 276 P CB 0.268 32.025 31.700 0.095 0.000 1.006 277 I N -2.409 118.191 120.570 0.051 0.000 2.676 277 I HA 0.723 4.893 4.170 0.000 0.000 0.309 277 I C -0.373 175.727 176.117 -0.029 0.000 0.990 277 I CA -1.077 60.175 61.300 -0.081 0.000 1.168 277 I CB 1.743 39.622 38.000 -0.202 0.000 1.343 277 I HN -0.047 nan 8.210 nan 0.000 0.482 278 K N 4.542 124.907 120.400 -0.059 0.000 2.578 278 K HA 0.568 4.888 4.320 0.000 0.000 0.250 278 K C -1.174 175.418 176.600 -0.012 0.000 0.955 278 K CA -0.297 55.992 56.287 0.003 0.000 0.825 278 K CB 1.687 34.198 32.500 0.019 0.000 1.151 278 K HN 0.610 nan 8.250 nan 0.000 0.432 279 I N 6.035 126.625 120.570 0.033 0.000 2.471 279 I HA 0.247 4.417 4.170 0.000 0.000 0.286 279 I C 0.520 176.698 176.117 0.101 0.000 1.079 279 I CA -0.225 61.071 61.300 -0.006 0.000 1.398 279 I CB 0.211 38.182 38.000 -0.048 0.000 1.403 279 I HN 0.559 nan 8.210 nan 0.000 0.530 280 I N 1.961 122.567 120.570 0.061 0.000 3.237 280 I HA 0.526 4.696 4.170 0.000 0.000 0.308 280 I C -0.097 176.132 176.117 0.186 0.000 1.093 280 I CA -0.745 60.641 61.300 0.143 0.000 1.001 280 I CB 1.472 39.518 38.000 0.077 0.000 1.245 280 I HN 0.481 nan 8.210 nan 0.000 0.485 281 D N 1.271 121.771 120.400 0.168 0.000 2.699 281 D HA -0.187 4.453 4.640 0.000 0.000 0.239 281 D C -0.614 175.614 176.300 -0.120 0.000 1.136 281 D CA 0.741 54.793 54.000 0.087 0.000 0.668 281 D CB -0.753 40.099 40.800 0.087 0.000 1.060 281 D HN 0.349 nan 8.370 nan 0.000 0.429 282 F N 0.852 120.545 119.950 -0.429 0.000 2.629 282 F HA 0.162 4.689 4.527 0.000 0.000 0.377 282 F C 2.058 177.518 175.800 -0.568 0.000 1.101 282 F CA 0.946 58.395 58.000 -0.918 0.000 1.301 282 F CB 0.399 39.053 39.000 -0.576 0.000 1.062 282 F HN 0.007 nan 8.300 nan 0.000 0.583 283 G N 4.035 112.571 108.800 -0.439 0.000 2.441 283 G HA2 0.405 4.365 3.960 0.000 0.000 0.243 283 G HA3 0.405 4.365 3.960 0.000 0.000 0.243 283 G C -0.576 174.222 174.900 -0.169 0.000 1.281 283 G CA -0.580 44.403 45.100 -0.195 0.000 0.854 283 G HN 0.679 nan 8.290 nan 0.000 0.560 284 L N 2.397 123.484 121.223 -0.227 0.000 2.551 284 L HA 0.264 4.604 4.340 0.000 0.000 0.248 284 L C 1.346 178.029 176.870 -0.311 0.000 1.509 284 L CA -0.690 53.957 54.840 -0.322 0.000 0.842 284 L CB 1.270 43.031 42.059 -0.496 0.000 1.087 284 L HN 0.671 nan 8.230 nan 0.000 0.512 285 A N -0.153 122.601 122.820 -0.109 0.000 2.258 285 A HA 0.110 4.430 4.320 0.000 0.000 0.206 285 A C 1.577 179.154 177.584 -0.012 0.000 1.222 285 A CA 1.124 53.159 52.037 -0.002 0.000 0.822 285 A CB -0.399 18.611 19.000 0.017 0.000 0.804 285 A HN 0.650 nan 8.150 nan 0.000 0.483 286 E N -0.536 119.618 120.200 -0.075 0.000 2.359 286 E HA 0.508 4.858 4.350 0.000 0.000 0.187 286 E C 0.027 176.606 176.600 -0.035 0.000 1.081 286 E CA 0.137 56.506 56.400 -0.052 0.000 0.929 286 E CB -0.602 29.055 29.700 -0.071 0.000 1.086 286 E HN 0.567 nan 8.360 nan 0.000 0.462 299 G N -1.286 107.580 108.800 0.109 0.000 3.274 299 G HA2 -0.294 3.666 3.960 0.000 0.000 0.313 299 G HA3 -0.294 3.666 3.960 0.000 0.000 0.313 299 G C 1.312 176.343 174.900 0.219 0.000 1.295 299 G CA 1.860 47.044 45.100 0.139 0.000 1.004 299 G HN 1.780 nan 8.290 nan 0.000 0.614 300 T N 2.142 116.800 114.554 0.174 0.000 2.904 300 T HA 0.270 4.620 4.350 0.000 0.000 0.267 300 T C 2.720 177.561 174.700 0.235 0.000 1.059 300 T CA 2.264 64.484 62.100 0.200 0.000 1.137 300 T CB -0.499 68.433 68.868 0.107 0.000 0.879 300 T HN 1.351 nan 8.240 nan 0.000 0.467 301 A N 1.418 124.340 122.820 0.171 0.000 2.076 301 A HA 0.001 4.321 4.320 0.000 0.000 0.220 301 A C 2.106 179.817 177.584 0.212 0.000 1.160 301 A CA 1.064 53.208 52.037 0.178 0.000 0.653 301 A CB -0.840 18.278 19.000 0.196 0.000 0.801 301 A HN 0.520 nan 8.150 nan 0.000 0.455 302 L N -2.460 118.857 121.223 0.157 0.000 2.456 302 L HA -0.111 4.229 4.340 0.000 0.000 0.224 302 L C 1.359 178.141 176.870 -0.147 0.000 1.148 302 L CA 0.815 55.638 54.840 -0.027 0.000 0.825 302 L CB -0.291 41.637 42.059 -0.218 0.000 0.937 302 L HN 0.529 nan 8.230 nan 0.000 0.450 303 Y N -2.004 118.421 120.300 0.208 0.000 2.500 303 Y HA 0.272 4.822 4.550 0.000 0.000 0.246 303 Y C 0.811 176.916 175.900 0.342 0.000 1.146 303 Y CA -0.503 57.752 58.100 0.258 0.000 1.230 303 Y CB 0.321 38.880 38.460 0.165 0.000 1.214 303 Y HN 0.005 nan 8.280 nan 0.000 0.526 304 M N 1.461 121.252 119.600 0.318 0.000 2.162 304 M HA 0.524 5.004 4.480 0.000 0.000 0.356 304 M C 0.257 176.409 176.300 -0.247 0.000 1.303 304 M CA -0.498 54.800 55.300 -0.004 0.000 1.116 304 M CB 0.565 32.959 32.600 -0.344 0.000 1.632 304 M HN 0.233 nan 8.290 nan 0.000 0.469 305 A N 6.937 129.378 122.820 -0.631 0.000 2.498 305 A HA 0.285 4.605 4.320 0.000 0.000 0.239 305 A C -2.044 175.058 177.584 -0.803 0.000 1.068 305 A CA -1.190 50.032 52.037 -1.358 0.000 0.766 305 A CB -0.463 18.086 19.000 -0.753 0.000 1.003 305 A HN 0.728 nan 8.150 nan 0.000 0.497 306 P HA -0.217 nan 4.420 nan 0.000 0.216 306 P C 1.324 178.534 177.300 -0.150 0.000 1.153 306 P CA 1.687 64.585 63.100 -0.336 0.000 0.858 306 P CB 0.095 31.471 31.700 -0.540 0.000 0.789 307 E N -0.062 119.972 120.200 -0.278 0.000 2.418 307 E HA -0.075 4.275 4.350 0.000 0.000 0.197 307 E C 1.654 178.155 176.600 -0.166 0.000 1.026 307 E CA 0.935 57.225 56.400 -0.183 0.000 0.862 307 E CB -1.195 28.395 29.700 -0.184 0.000 0.799 307 E HN 0.103 nan 8.360 nan 0.000 0.518 308 V N 0.561 120.322 119.914 -0.255 0.000 2.427 308 V HA -0.191 3.929 4.120 0.000 0.000 0.248 308 V C 2.045 177.972 176.094 -0.279 0.000 1.051 308 V CA 1.533 63.657 62.300 -0.294 0.000 1.048 308 V CB -0.877 30.703 31.823 -0.405 0.000 0.666 308 V HN 0.098 nan 8.190 nan 0.000 0.456 309 F N 1.482 121.336 119.950 -0.159 0.000 2.250 309 F HA -0.101 4.426 4.527 0.000 0.000 0.301 309 F C 2.330 178.070 175.800 -0.100 0.000 1.077 309 F CA 1.677 59.603 58.000 -0.124 0.000 1.348 309 F CB -0.594 38.317 39.000 -0.149 0.000 1.040 309 F HN 0.216 nan 8.300 nan 0.000 0.509 310 K N 0.017 120.446 120.400 0.049 0.000 2.446 310 K HA 0.587 4.907 4.320 0.000 0.000 0.203 310 K C 1.261 177.846 176.600 -0.024 0.000 1.027 310 K CA 0.490 56.780 56.287 0.004 0.000 1.166 310 K CB -1.368 31.121 32.500 -0.018 0.000 0.869 310 K HN 0.315 nan 8.250 nan 0.000 0.504 311 R N 0.715 121.189 120.500 -0.042 0.000 3.651 311 R HA -0.167 4.173 4.340 0.000 0.000 0.292 311 R C 0.072 176.340 176.300 -0.053 0.000 1.161 311 R CA 1.288 57.359 56.100 -0.049 0.000 0.787 311 R CB -3.086 27.197 30.300 -0.028 0.000 1.249 311 R HN 0.782 nan 8.270 nan 0.000 0.476 312 D N 0.396 120.753 120.400 -0.071 0.000 2.485 312 D HA 0.435 5.075 4.640 0.000 0.000 0.221 312 D C 0.341 176.589 176.300 -0.087 0.000 1.112 312 D CA 0.280 54.237 54.000 -0.072 0.000 0.911 312 D CB 1.248 42.001 40.800 -0.078 0.000 1.019 312 D HN 0.958 nan 8.370 nan 0.000 0.516 313 V N 2.343 122.219 119.914 -0.062 0.000 2.348 313 V HA 0.792 4.912 4.120 0.000 0.000 0.270 313 V C 0.175 176.251 176.094 -0.028 0.000 1.037 313 V CA -0.398 61.871 62.300 -0.051 0.000 0.872 313 V CB 0.531 32.337 31.823 -0.029 0.000 1.002 313 V HN 0.518 nan 8.190 nan 0.000 0.464 314 T N 1.553 116.072 114.554 -0.058 0.000 2.864 314 T HA 0.571 4.921 4.350 0.000 0.000 0.289 314 T C 0.600 175.247 174.700 -0.088 0.000 1.082 314 T CA -0.056 62.009 62.100 -0.059 0.000 1.009 314 T CB 1.562 70.326 68.868 -0.174 0.000 1.234 314 T HN 0.820 nan 8.240 nan 0.000 0.526 315 F N 0.548 120.415 119.950 -0.137 0.000 2.307 315 F HA 0.107 4.634 4.527 -0.000 0.000 0.301 315 F C 1.955 177.625 175.800 -0.217 0.000 1.076 315 F CA 0.558 58.326 58.000 -0.387 0.000 1.383 315 F CB -0.830 37.664 39.000 -0.843 0.000 1.055 315 F HN 0.279 nan 8.300 nan 0.000 0.526 316 K N 1.476 121.407 120.400 -0.782 0.000 2.097 316 K HA -0.170 4.150 4.320 0.000 0.000 0.206 316 K C 2.458 179.008 176.600 -0.084 0.000 1.049 316 K CA 1.505 57.520 56.287 -0.454 0.000 0.933 316 K CB -1.408 30.801 32.500 -0.485 0.000 0.717 316 K HN 0.689 nan 8.250 nan 0.000 0.442 317 C N 1.131 120.392 119.300 -0.065 0.000 2.422 317 C HA -0.073 4.387 4.460 0.000 0.000 0.279 317 C C 1.975 177.075 174.990 0.183 0.000 1.305 317 C CA 0.636 59.674 59.018 0.034 0.000 1.757 317 C CB -0.680 27.038 27.740 -0.036 0.000 1.962 317 C HN 0.303 nan 8.230 nan 0.000 0.499 318 D N 1.598 122.129 120.400 0.219 0.000 2.144 318 D HA -0.060 4.580 4.640 0.000 0.000 0.199 318 D C 2.278 178.741 176.300 0.271 0.000 0.984 318 D CA 1.251 55.433 54.000 0.303 0.000 0.834 318 D CB -0.257 40.855 40.800 0.519 0.000 0.955 318 D HN 0.464 nan 8.370 nan 0.000 0.465 319 I N 0.241 120.968 120.570 0.263 0.000 2.226 319 I HA -0.223 3.947 4.170 0.000 0.000 0.245 319 I C 2.429 178.680 176.117 0.223 0.000 1.100 319 I CA 0.765 62.198 61.300 0.222 0.000 1.374 319 I CB -1.291 36.822 38.000 0.189 0.000 1.057 319 I HN 0.284 nan 8.210 nan 0.000 0.413 320 W N 2.562 123.904 121.300 0.070 0.000 2.332 320 W HA -0.252 4.408 4.660 0.000 0.000 0.321 320 W C 2.631 179.222 176.519 0.120 0.000 1.219 320 W CA 2.160 59.551 57.345 0.077 0.000 1.277 320 W CB -0.529 28.956 29.460 0.042 0.000 1.161 320 W HN 0.110 nan 8.180 nan 0.000 0.476 321 S N 1.080 117.038 115.700 0.430 0.000 2.374 321 S HA -0.223 4.247 4.470 0.000 0.000 0.227 321 S C 2.119 176.844 174.600 0.208 0.000 1.037 321 S CA 2.107 60.516 58.200 0.348 0.000 1.024 321 S CB -0.971 62.398 63.200 0.281 0.000 0.861 321 S HN 0.404 nan 8.310 nan 0.000 0.456 322 A N 1.444 124.351 122.820 0.145 0.000 1.902 322 A HA 0.062 4.382 4.320 0.000 0.000 0.217 322 A C 2.359 179.987 177.584 0.073 0.000 1.181 322 A CA 1.759 53.855 52.037 0.099 0.000 0.623 322 A CB -1.444 17.612 19.000 0.092 0.000 0.818 322 A HN 0.529 nan 8.150 nan 0.000 0.443 323 G N -0.481 108.328 108.800 0.014 0.000 2.440 323 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 323 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 323 G C 1.509 176.366 174.900 -0.072 0.000 1.154 323 G CA 1.307 46.363 45.100 -0.074 0.000 0.767 323 G HN 0.330 nan 8.290 nan 0.000 0.552 324 V N 0.497 120.352 119.914 -0.097 0.000 2.343 324 V HA -0.176 3.944 4.120 0.000 0.000 0.247 324 V C 3.024 179.243 176.094 0.208 0.000 1.051 324 V CA 1.465 63.742 62.300 -0.039 0.000 1.036 324 V CB -0.475 31.323 31.823 -0.041 0.000 0.654 324 V HN 0.248 nan 8.190 nan 0.000 0.451 325 V N -0.406 119.691 119.914 0.304 0.000 2.255 325 V HA -0.411 3.709 4.120 0.000 0.000 0.247 325 V C 2.360 178.593 176.094 0.232 0.000 1.051 325 V CA 2.785 65.284 62.300 0.332 0.000 1.018 325 V CB -0.607 31.332 31.823 0.194 0.000 0.641 325 V HN 0.543 nan 8.190 nan 0.000 0.445 326 M N -1.111 118.570 119.600 0.135 0.000 2.073 326 M HA -0.288 4.192 4.480 0.000 0.000 0.258 326 M C 2.252 178.594 176.300 0.070 0.000 1.070 326 M CA 2.515 57.854 55.300 0.064 0.000 1.103 326 M CB -0.454 32.122 32.600 -0.039 0.000 1.321 326 M HN 0.467 nan 8.290 nan 0.000 0.405 327 Y N 0.242 120.519 120.300 -0.040 0.000 2.114 327 Y HA -0.349 4.201 4.550 0.000 0.000 0.282 327 Y C 2.054 177.995 175.900 0.069 0.000 1.165 327 Y CA 2.310 60.378 58.100 -0.053 0.000 1.148 327 Y CB -0.530 37.830 38.460 -0.166 0.000 0.972 327 Y HN 0.334 nan 8.280 nan 0.000 0.504 328 F N 0.357 120.375 119.950 0.113 0.000 2.102 328 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 328 F C 2.043 177.853 175.800 0.016 0.000 1.105 328 F CA 1.535 59.578 58.000 0.071 0.000 1.239 328 F CB -1.091 37.998 39.000 0.148 0.000 0.991 328 F HN 0.103 nan 8.300 nan 0.000 0.474 329 L N -0.434 120.844 121.223 0.091 0.000 2.013 329 L HA -0.288 4.052 4.340 0.000 0.000 0.212 329 L C 2.519 179.388 176.870 -0.001 0.000 1.073 329 L CA 1.516 56.352 54.840 -0.008 0.000 0.753 329 L CB -0.747 41.352 42.059 0.068 0.000 0.890 329 L HN 0.161 nan 8.230 nan 0.000 0.432 330 L N -1.276 119.933 121.223 -0.023 0.000 2.270 330 L HA -0.082 4.258 4.340 0.000 0.000 0.210 330 L C 2.391 179.192 176.870 -0.115 0.000 1.104 330 L CA 1.397 56.205 54.840 -0.054 0.000 0.804 330 L CB -0.410 41.594 42.059 -0.091 0.000 0.937 330 L HN 0.446 nan 8.230 nan 0.000 0.450 331 T N -5.587 108.858 114.554 -0.182 0.000 2.969 331 T HA 0.235 4.585 4.350 0.000 0.000 0.250 331 T C 1.496 176.165 174.700 -0.053 0.000 1.021 331 T CA 0.524 62.499 62.100 -0.208 0.000 1.003 331 T CB 0.796 69.356 68.868 -0.513 0.000 1.040 331 T HN 0.295 nan 8.240 nan 0.000 0.492 332 G N 0.757 109.594 108.800 0.062 0.000 2.148 332 G HA2 -0.235 3.725 3.960 0.000 0.000 0.254 332 G HA3 -0.235 3.725 3.960 0.000 0.000 0.254 332 G C 0.123 175.227 174.900 0.340 0.000 0.981 332 G CA 0.010 45.218 45.100 0.180 0.000 0.670 332 G HN 0.808 nan 8.290 nan 0.000 0.528 333 C N 0.452 119.913 119.300 0.268 0.000 2.634 333 C HA 0.767 5.227 4.460 0.000 0.000 0.313 333 C C 0.397 175.397 174.990 0.016 0.000 1.198 333 C CA -1.375 57.708 59.018 0.109 0.000 1.605 333 C CB 1.487 29.262 27.740 0.058 0.000 2.196 333 C HN 0.361 nan 8.230 nan 0.000 0.486 334 L N 3.651 124.686 121.223 -0.313 0.000 2.417 334 L HA 0.305 4.645 4.340 0.000 0.000 0.268 334 L C -1.170 175.487 176.870 -0.354 0.000 1.158 334 L CA -1.482 53.103 54.840 -0.425 0.000 0.819 334 L CB 0.559 42.283 42.059 -0.558 0.000 1.112 334 L HN 0.488 nan 8.230 nan 0.000 0.458 335 P HA 0.004 nan 4.420 nan 0.000 0.224 335 P C -0.396 176.195 177.300 -1.182 0.000 1.157 335 P CA 0.984 63.240 63.100 -1.407 0.000 0.799 335 P CB 0.261 30.595 31.700 -2.277 0.000 0.809 336 F N -0.522 119.255 119.950 -0.289 0.000 2.513 336 F HA 0.398 4.925 4.527 0.000 0.000 0.358 336 F C 0.171 175.886 175.800 -0.142 0.000 1.118 336 F CA -0.660 57.237 58.000 -0.172 0.000 1.037 336 F CB 1.289 40.231 39.000 -0.097 0.000 1.276 336 F HN -0.435 nan 8.300 nan 0.000 0.446 337 T N 1.781 116.340 114.554 0.008 0.000 2.841 337 T HA 0.815 5.165 4.350 0.000 0.000 0.283 337 T C 0.002 174.702 174.700 -0.001 0.000 1.000 337 T CA -0.850 61.235 62.100 -0.025 0.000 0.977 337 T CB 1.862 70.691 68.868 -0.064 0.000 0.979 337 T HN 0.842 nan 8.240 nan 0.000 0.446 338 G N 0.399 109.198 108.800 -0.001 0.000 2.645 338 G HA2 0.508 4.468 3.960 0.000 0.000 0.292 338 G HA3 0.508 4.468 3.960 0.000 0.000 0.292 338 G C 0.406 175.306 174.900 0.000 0.000 1.415 338 G CA -0.291 44.809 45.100 0.000 0.000 0.785 338 G HN 0.621 nan 8.290 nan 0.000 0.483 339 T N -3.472 111.082 114.554 -0.000 0.000 3.069 339 T HA 0.601 4.951 4.350 0.000 0.000 0.252 339 T C 0.954 175.656 174.700 0.004 0.000 1.053 339 T CA 1.182 63.283 62.100 0.002 0.000 0.964 339 T CB -0.015 68.853 68.868 0.000 0.000 1.005 339 T HN 1.528 nan 8.240 nan 0.000 0.532 340 S N 0.597 116.298 115.700 0.002 0.000 2.588 340 S HA 0.725 5.195 4.470 0.000 0.000 0.275 340 S C 0.397 174.998 174.600 0.003 0.000 1.130 340 S CA -0.750 57.452 58.200 0.002 0.000 0.855 340 S CB 1.087 64.284 63.200 -0.006 0.000 1.116 340 S HN 0.117 nan 8.310 nan 0.000 0.472 341 L N 0.726 121.957 121.223 0.012 0.000 2.131 341 L HA 0.022 4.362 4.340 0.000 0.000 0.210 341 L C 2.005 178.854 176.870 -0.035 0.000 1.092 341 L CA 2.540 57.395 54.840 0.024 0.000 0.759 341 L CB -0.290 41.802 42.059 0.055 0.000 0.903 341 L HN 0.920 nan 8.230 nan 0.000 0.435 342 E N -0.068 120.103 120.200 -0.048 0.000 2.047 342 E HA -0.253 4.097 4.350 0.000 0.000 0.191 342 E C 2.180 178.718 176.600 -0.104 0.000 0.987 342 E CA 1.554 57.900 56.400 -0.091 0.000 0.799 342 E CB -0.231 29.435 29.700 -0.057 0.000 0.752 342 E HN 0.641 nan 8.360 nan 0.000 0.449 343 E N -0.464 119.700 120.200 -0.060 0.000 2.085 343 E HA -0.179 4.171 4.350 0.000 0.000 0.194 343 E C 1.994 178.561 176.600 -0.056 0.000 0.994 343 E CA 1.549 57.922 56.400 -0.045 0.000 0.801 343 E CB 0.052 29.739 29.700 -0.021 0.000 0.743 343 E HN 0.181 nan 8.360 nan 0.000 0.453 344 V N 1.268 121.151 119.914 -0.052 0.000 2.295 344 V HA -0.295 3.825 4.120 0.000 0.000 0.246 344 V C 2.647 178.644 176.094 -0.161 0.000 1.049 344 V CA 2.292 64.571 62.300 -0.036 0.000 1.024 344 V CB -0.734 31.104 31.823 0.025 0.000 0.648 344 V HN 0.415 nan 8.190 nan 0.000 0.447 345 Q N -0.583 119.015 119.800 -0.337 0.000 2.096 345 Q HA -0.271 4.069 4.340 0.000 0.000 0.204 345 Q C 2.322 177.975 176.000 -0.579 0.000 0.982 345 Q CA 1.800 57.109 55.803 -0.823 0.000 0.850 345 Q CB -0.074 27.930 28.738 -1.223 0.000 0.901 345 Q HN 0.590 nan 8.270 nan 0.000 0.422 346 Q N 0.445 120.054 119.800 -0.319 0.000 2.123 346 Q HA -0.084 4.256 4.340 0.000 0.000 0.199 346 Q C 1.866 177.817 176.000 -0.082 0.000 0.966 346 Q CA 1.153 56.871 55.803 -0.142 0.000 0.845 346 Q CB -0.057 28.671 28.738 -0.016 0.000 0.907 346 Q HN 0.412 nan 8.270 nan 0.000 0.439 347 K N 0.660 121.006 120.400 -0.091 0.000 2.057 347 K HA -0.042 4.278 4.320 0.000 0.000 0.206 347 K C 2.119 178.577 176.600 -0.236 0.000 1.050 347 K CA 1.115 57.388 56.287 -0.023 0.000 0.935 347 K CB -0.156 32.397 32.500 0.089 0.000 0.715 347 K HN 0.130 nan 8.250 nan 0.000 0.439 348 A N 0.983 123.487 122.820 -0.527 0.000 1.940 348 A HA -0.166 4.154 4.320 0.000 0.000 0.219 348 A C 2.182 179.401 177.584 -0.609 0.000 1.176 348 A CA 2.112 53.560 52.037 -0.981 0.000 0.631 348 A CB -0.873 17.786 19.000 -0.569 0.000 0.814 348 A HN 0.273 nan 8.150 nan 0.000 0.446 349 T N -2.061 112.165 114.554 -0.547 0.000 2.896 349 T HA -0.017 4.333 4.350 0.000 0.000 0.263 349 T C 1.378 175.646 174.700 -0.720 0.000 1.050 349 T CA 1.692 63.370 62.100 -0.703 0.000 1.140 349 T CB -0.262 68.045 68.868 -0.934 0.000 0.877 349 T HN 0.618 nan 8.240 nan 0.000 0.457 350 Y N 0.050 120.286 120.300 -0.108 0.000 2.585 350 Y HA 0.432 4.982 4.550 0.000 0.000 0.272 350 Y C 0.900 176.808 175.900 0.014 0.000 1.119 350 Y CA -0.828 57.248 58.100 -0.040 0.000 1.255 350 Y CB 0.347 38.779 38.460 -0.047 0.000 1.284 350 Y HN -0.072 nan 8.280 nan 0.000 0.499 351 K N 1.974 122.470 120.400 0.159 0.000 2.270 351 K HA 0.086 4.406 4.320 0.000 0.000 0.276 351 K C -0.581 176.160 176.600 0.235 0.000 1.023 351 K CA -0.123 56.273 56.287 0.182 0.000 0.955 351 K CB 0.701 33.318 32.500 0.195 0.000 0.975 351 K HN -0.104 nan 8.250 nan 0.000 0.471 352 E N 5.182 125.480 120.200 0.163 0.000 2.200 352 E HA 0.243 4.593 4.350 0.000 0.000 0.283 352 E C -2.274 174.317 176.600 -0.015 0.000 1.015 352 E CA -2.184 54.299 56.400 0.138 0.000 0.819 352 E CB 0.942 30.728 29.700 0.143 0.000 1.081 352 E HN 0.366 nan 8.360 nan 0.000 0.397 353 P HA 0.028 nan 4.420 nan 0.000 0.270 353 P C -0.537 176.421 177.300 -0.570 0.000 1.223 353 P CA -0.333 62.387 63.100 -0.634 0.000 0.785 353 P CB 0.513 31.483 31.700 -1.218 0.000 0.923 354 N N 0.878 119.352 118.700 -0.378 0.000 2.431 354 N HA -0.002 4.738 4.740 0.000 0.000 0.265 354 N C -0.207 175.200 175.510 -0.172 0.000 1.184 354 N CA 0.277 53.219 53.050 -0.180 0.000 0.943 354 N CB -0.280 38.162 38.487 -0.074 0.000 1.080 354 N HN 0.266 nan 8.380 nan 0.000 0.477 355 Y N 1.455 121.792 120.300 0.061 0.000 2.458 355 Y HA 0.383 4.933 4.550 0.000 0.000 0.256 355 Y C 0.740 176.637 175.900 -0.005 0.000 1.159 355 Y CA -0.136 57.994 58.100 0.050 0.000 1.261 355 Y CB 0.444 38.919 38.460 0.025 0.000 1.119 355 Y HN 0.592 nan 8.280 nan 0.000 0.524 356 A N 0.762 123.647 122.820 0.108 0.000 2.664 356 A HA 0.657 4.977 4.320 0.000 0.000 0.338 356 A C -0.607 176.986 177.584 0.016 0.000 1.280 356 A CA -0.359 51.710 52.037 0.053 0.000 0.809 356 A CB -0.384 18.647 19.000 0.053 0.000 1.114 356 A HN 0.009 nan 8.150 nan 0.000 0.479 361 P HA 0.269 nan 4.420 nan 0.000 0.276 361 P C -0.083 177.216 177.300 -0.002 0.000 1.243 361 P CA -0.194 62.904 63.100 -0.003 0.000 0.768 361 P CB 0.983 32.685 31.700 0.004 0.000 0.856 362 L N 2.588 123.809 121.223 -0.005 0.000 2.334 362 L HA 0.422 4.762 4.340 0.000 0.000 0.275 362 L C 1.323 178.195 176.870 0.002 0.000 1.036 362 L CA -0.833 54.002 54.840 -0.010 0.000 0.807 362 L CB 1.177 43.213 42.059 -0.039 0.000 1.231 362 L HN 0.378 nan 8.230 nan 0.000 0.438 363 T N -1.695 112.875 114.554 0.027 0.000 2.900 363 T HA 0.144 4.494 4.350 0.000 0.000 0.307 363 T C -1.621 173.080 174.700 0.002 0.000 1.065 363 T CA -1.379 60.747 62.100 0.043 0.000 1.105 363 T CB 0.806 69.744 68.868 0.116 0.000 0.979 363 T HN 0.471 nan 8.240 nan 0.000 0.544 364 P HA -0.119 nan 4.420 nan 0.000 0.219 364 P C 1.362 178.655 177.300 -0.013 0.000 1.146 364 P CA 1.018 64.108 63.100 -0.018 0.000 0.808 364 P CB 0.146 31.847 31.700 0.002 0.000 0.779 365 Q N -0.477 119.356 119.800 0.055 0.000 2.187 365 Q HA 0.026 4.366 4.340 0.000 0.000 0.199 365 Q C 2.315 178.268 176.000 -0.079 0.000 0.957 365 Q CA 1.376 57.261 55.803 0.136 0.000 0.857 365 Q CB -0.878 28.029 28.738 0.281 0.000 0.929 365 Q HN 0.224 nan 8.270 nan 0.000 0.453 366 A N 0.606 123.264 122.820 -0.269 0.000 1.873 366 A HA -0.112 4.208 4.320 0.000 0.000 0.215 366 A C 2.443 179.716 177.584 -0.519 0.000 1.186 366 A CA 1.437 52.999 52.037 -0.792 0.000 0.616 366 A CB -0.742 17.890 19.000 -0.614 0.000 0.823 366 A HN 0.178 nan 8.150 nan 0.000 0.442 367 V N 0.646 120.371 119.914 -0.315 0.000 2.287 367 V HA -0.318 3.802 4.120 0.000 0.000 0.248 367 V C 2.351 178.221 176.094 -0.373 0.000 1.053 367 V CA 2.645 64.730 62.300 -0.357 0.000 1.027 367 V CB -0.928 30.702 31.823 -0.322 0.000 0.646 367 V HN 0.754 nan 8.190 nan 0.000 0.447 368 D N -0.319 119.943 120.400 -0.229 0.000 2.106 368 D HA -0.220 4.420 4.640 0.000 0.000 0.191 368 D C 1.976 178.197 176.300 -0.132 0.000 0.997 368 D CA 1.659 55.593 54.000 -0.109 0.000 0.834 368 D CB -0.196 40.648 40.800 0.074 0.000 0.956 368 D HN 0.265 nan 8.370 nan 0.000 0.448 369 L N 0.212 121.227 121.223 -0.347 0.000 2.046 369 L HA -0.067 4.273 4.340 0.000 0.000 0.208 369 L C 2.156 178.846 176.870 -0.300 0.000 1.077 369 L CA 1.467 55.995 54.840 -0.519 0.000 0.747 369 L CB -0.700 40.757 42.059 -1.004 0.000 0.896 369 L HN 0.238 nan 8.230 nan 0.000 0.432 370 L N -0.577 120.461 121.223 -0.307 0.000 1.989 370 L HA -0.287 4.053 4.340 0.000 0.000 0.211 370 L C 2.667 179.498 176.870 -0.064 0.000 1.071 370 L CA 1.791 56.545 54.840 -0.144 0.000 0.749 370 L CB -0.635 41.432 42.059 0.014 0.000 0.890 370 L HN 0.268 nan 8.230 nan 0.000 0.431 371 K N -0.450 119.887 120.400 -0.106 0.000 2.063 371 K HA -0.236 4.084 4.320 0.000 0.000 0.208 371 K C 2.125 178.728 176.600 0.005 0.000 1.048 371 K CA 1.528 57.793 56.287 -0.036 0.000 0.928 371 K CB -0.228 32.199 32.500 -0.123 0.000 0.713 371 K HN 0.452 nan 8.250 nan 0.000 0.442 372 Q N 0.320 120.116 119.800 -0.007 0.000 2.020 372 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 372 Q C 2.201 178.233 176.000 0.054 0.000 0.982 372 Q CA 1.579 57.408 55.803 0.043 0.000 0.838 372 Q CB -0.121 28.662 28.738 0.076 0.000 0.899 372 Q HN 0.356 nan 8.270 nan 0.000 0.423 373 M N 0.128 119.736 119.600 0.013 0.000 2.229 373 M HA -0.111 4.369 4.480 0.000 0.000 0.264 373 M C 1.259 177.559 176.300 -0.000 0.000 1.063 373 M CA 1.122 56.435 55.300 0.021 0.000 1.114 373 M CB 0.081 32.667 32.600 -0.024 0.000 1.387 373 M HN 0.144 nan 8.290 nan 0.000 0.420 374 L N -0.180 120.996 121.223 -0.078 0.000 2.791 374 L HA 0.158 4.498 4.340 0.000 0.000 0.239 374 L C 0.114 177.074 176.870 0.149 0.000 1.203 374 L CA -0.453 54.239 54.840 -0.247 0.000 1.002 374 L CB -0.515 41.298 42.059 -0.411 0.000 1.295 374 L HN -0.004 nan 8.230 nan 0.000 0.504 375 T N 0.682 115.366 114.554 0.217 0.000 2.853 375 T HA 0.029 4.379 4.350 0.000 0.000 0.298 375 T C 1.368 176.254 174.700 0.310 0.000 0.978 375 T CA -0.264 61.969 62.100 0.222 0.000 1.152 375 T CB 1.025 69.975 68.868 0.136 0.000 0.914 375 T HN 0.153 nan 8.240 nan 0.000 0.539 376 K N 1.828 122.366 120.400 0.230 0.000 2.103 376 K HA -0.090 4.230 4.320 0.000 0.000 0.207 376 K C 0.726 177.315 176.600 -0.019 0.000 1.048 376 K CA 0.935 57.275 56.287 0.089 0.000 0.930 376 K CB -0.052 32.452 32.500 0.006 0.000 0.716 376 K HN 0.551 nan 8.250 nan 0.000 0.444 377 D N 1.302 121.712 120.400 0.017 0.000 2.316 377 D HA 0.066 4.706 4.640 0.000 0.000 0.245 377 D C -1.626 174.665 176.300 -0.015 0.000 1.171 377 D CA -2.360 51.630 54.000 -0.017 0.000 0.856 377 D CB 1.514 42.313 40.800 -0.001 0.000 1.090 377 D HN -0.122 nan 8.370 nan 0.000 0.476 378 P HA -0.154 nan 4.420 nan 0.000 0.216 378 P C 0.830 178.078 177.300 -0.086 0.000 1.150 378 P CA 0.984 64.029 63.100 -0.092 0.000 0.837 378 P CB 0.463 32.074 31.700 -0.147 0.000 0.786 379 E N -0.115 120.050 120.200 -0.059 0.000 2.265 379 E HA -0.145 4.205 4.350 0.000 0.000 0.196 379 E C 1.871 178.469 176.600 -0.003 0.000 0.996 379 E CA 0.931 57.311 56.400 -0.033 0.000 0.832 379 E CB -0.246 29.444 29.700 -0.018 0.000 0.756 379 E HN 0.382 nan 8.360 nan 0.000 0.491 380 R N -0.002 120.503 120.500 0.007 0.000 2.404 380 R HA 0.153 4.493 4.340 0.000 0.000 0.237 380 R C 0.906 177.235 176.300 0.048 0.000 0.907 380 R CA -0.270 55.849 56.100 0.031 0.000 1.063 380 R CB 0.551 30.871 30.300 0.034 0.000 1.134 380 R HN -0.119 nan 8.270 nan 0.000 0.529 381 R N 2.463 122.989 120.500 0.043 0.000 2.537 381 R HA 0.095 4.435 4.340 0.000 0.000 0.280 381 R C -2.204 174.139 176.300 0.071 0.000 1.058 381 R CA -1.465 54.676 56.100 0.068 0.000 1.057 381 R CB 0.484 30.826 30.300 0.069 0.000 0.973 381 R HN -0.100 nan 8.270 nan 0.000 0.438 382 P HA 0.012 nan 4.420 nan 0.000 0.274 382 P C -0.795 176.615 177.300 0.184 0.000 1.246 382 P CA -0.320 62.864 63.100 0.140 0.000 0.795 382 P CB 1.040 32.834 31.700 0.157 0.000 1.006 383 S N 0.137 115.978 115.700 0.236 0.000 2.614 383 S HA 0.368 4.838 4.470 0.000 0.000 0.265 383 S C 1.555 176.305 174.600 0.250 0.000 1.303 383 S CA 0.009 58.407 58.200 0.329 0.000 1.000 383 S CB 0.439 63.811 63.200 0.287 0.000 0.935 383 S HN 0.532 nan 8.310 nan 0.000 0.551 384 A N 2.014 124.988 122.820 0.258 0.000 1.883 384 A HA 0.069 4.389 4.320 0.000 0.000 0.217 384 A C 2.465 180.122 177.584 0.121 0.000 1.186 384 A CA 2.119 54.253 52.037 0.162 0.000 0.624 384 A CB -1.827 17.229 19.000 0.093 0.000 0.822 384 A HN 1.470 nan 8.150 nan 0.000 0.444 385 A N -0.903 121.985 122.820 0.114 0.000 1.917 385 A HA -0.276 4.044 4.320 0.000 0.000 0.219 385 A C 2.139 179.873 177.584 0.251 0.000 1.182 385 A CA 1.927 54.050 52.037 0.142 0.000 0.633 385 A CB -0.606 18.454 19.000 0.101 0.000 0.819 385 A HN 0.690 nan 8.150 nan 0.000 0.448 386 Q N -0.825 119.100 119.800 0.207 0.000 2.079 386 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 386 Q C 2.165 178.338 176.000 0.288 0.000 0.974 386 Q CA 1.435 57.372 55.803 0.223 0.000 0.840 386 Q CB -0.301 28.538 28.738 0.169 0.000 0.898 386 Q HN 0.482 nan 8.270 nan 0.000 0.430 387 V N 0.968 121.043 119.914 0.268 0.000 2.332 387 V HA -0.255 3.865 4.120 0.000 0.000 0.248 387 V C 2.098 178.442 176.094 0.417 0.000 1.055 387 V CA 1.270 63.771 62.300 0.336 0.000 1.038 387 V CB -0.434 31.555 31.823 0.278 0.000 0.651 387 V HN 0.354 nan 8.190 nan 0.000 0.450 388 L N -0.368 120.961 121.223 0.178 0.000 2.187 388 L HA -0.177 4.163 4.340 0.000 0.000 0.213 388 L C 2.047 178.905 176.870 -0.020 0.000 1.100 388 L CA 1.912 56.684 54.840 -0.114 0.000 0.765 388 L CB -1.357 40.572 42.059 -0.217 0.000 0.904 388 L HN 0.489 nan 8.230 nan 0.000 0.437 389 H N -3.019 116.163 119.070 0.186 0.000 2.526 389 H HA 0.105 4.661 4.556 -0.000 0.000 0.274 389 H C 0.656 176.124 175.328 0.234 0.000 0.999 389 H CA -0.214 55.935 56.048 0.169 0.000 1.157 389 H CB -0.069 29.753 29.762 0.099 0.000 1.407 389 H HN 0.215 nan 8.280 nan 0.000 0.568 390 H N 1.300 120.588 119.070 0.364 0.000 2.852 390 H HA -0.052 4.504 4.556 0.000 0.000 0.362 390 H C 1.243 176.733 175.328 0.270 0.000 1.122 390 H CA 0.559 56.790 56.048 0.305 0.000 1.419 390 H CB 0.952 30.902 29.762 0.314 0.000 1.401 390 H HN 0.344 nan 8.280 nan 0.000 0.609 391 E N 3.110 123.366 120.200 0.093 0.000 2.347 391 E HA -0.137 4.213 4.350 0.000 0.000 0.196 391 E C 1.754 178.524 176.600 0.283 0.000 1.008 391 E CA 0.169 56.658 56.400 0.150 0.000 0.852 391 E CB -0.092 29.617 29.700 0.015 0.000 0.783 391 E HN 0.682 nan 8.360 nan 0.000 0.505 392 W N 0.188 121.660 121.300 0.287 0.000 2.388 392 W HA -0.131 4.529 4.660 -0.000 0.000 0.294 392 W C 1.230 177.657 176.519 -0.153 0.000 1.212 392 W CA 1.054 58.376 57.345 -0.037 0.000 1.271 392 W CB -0.554 28.724 29.460 -0.304 0.000 1.126 392 W HN -0.049 nan 8.180 nan 0.000 0.535 393 F N 1.051 121.025 119.950 0.040 0.000 2.805 393 F HA 0.082 4.609 4.527 0.000 0.000 0.301 393 F C 2.299 178.010 175.800 -0.149 0.000 1.196 393 F CA 1.259 59.155 58.000 -0.173 0.000 1.439 393 F CB -0.852 38.126 39.000 -0.036 0.000 1.117 393 F HN -0.023 nan 8.300 nan 0.000 0.581 394 K N 0.113 120.525 120.400 0.020 0.000 2.353 394 K HA 0.582 4.902 4.320 0.000 0.000 0.195 394 K C 0.689 177.248 176.600 -0.068 0.000 1.031 394 K CA 1.105 57.390 56.287 -0.003 0.000 1.079 394 K CB -0.473 32.046 32.500 0.033 0.000 0.857 394 K HN 0.399 nan 8.250 nan 0.000 0.535 395 Q N 0.000 119.702 119.800 -0.164 0.000 2.315 395 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 395 Q CA 0.000 55.692 55.803 -0.185 0.000 1.022 395 Q CB 0.000 28.687 28.738 -0.085 0.000 1.108 395 Q HN 0.000 nan 8.270 nan 0.000 0.481