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 2has_1_A DATA FIRST_RESID 119 DATA SEQUENCE SLRPKLSEEQ QRIIAILLDA HHKTYDPTYS DFCQFRPPVR VNDGGGXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXSVT DATA SEQUENCE LELSQLSMLP HLADLVSYSI QKVIGFAKMI PGFRDLTSED QIVLLKSSAI DATA SEQUENCE EVIMLRSNES FTMDDMSWTC GNQDYKYRVS DVTKAGHSLE LIEPLIKFQV DATA SEQUENCE GLKKLNLHEE EHVLLMAICI VSPDRPGVQD AALIEAIQDR LSNTLQTYIR DATA SEQUENCE CRHPPXGSHL LYAKMIQKLA DLRSLNEEHS KQYRCLSFQP ECSMKLTPLV DATA SEQUENCE LEVFG 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 119 S HA 0.000 nan 4.470 nan 0.000 0.327 119 S C 0.000 174.633 174.600 0.056 0.000 1.055 119 S CA 0.000 58.233 58.200 0.056 0.000 1.107 119 S CB 0.000 63.217 63.200 0.028 0.000 0.593 120 L N 3.014 124.266 121.223 0.048 0.000 2.456 120 L HA 0.423 4.765 4.340 0.004 0.000 0.272 120 L C 0.203 177.086 176.870 0.022 0.000 1.189 120 L CA 0.338 55.193 54.840 0.026 0.000 0.846 120 L CB 0.271 42.339 42.059 0.015 0.000 1.111 120 L HN 0.364 nan 8.230 nan 0.000 0.475 121 R N 3.309 123.814 120.500 0.009 0.000 2.651 121 R HA 0.279 4.621 4.340 0.004 0.000 0.282 121 R C -2.260 174.032 176.300 -0.013 0.000 1.565 121 R CA -1.419 54.679 56.100 -0.003 0.000 1.661 121 R CB 0.360 30.659 30.300 -0.000 0.000 1.189 121 R HN 0.461 nan 8.270 nan 0.000 0.621 122 P HA 0.038 nan 4.420 nan 0.000 0.269 122 P C -0.618 176.672 177.300 -0.017 0.000 1.215 122 P CA -0.130 62.961 63.100 -0.014 0.000 0.780 122 P CB 1.090 32.781 31.700 -0.014 0.000 0.898 123 K N 1.224 121.616 120.400 -0.013 0.000 2.219 123 K HA 0.274 4.596 4.320 0.004 0.000 0.258 123 K C 0.313 176.912 176.600 -0.002 0.000 1.008 123 K CA -0.684 55.596 56.287 -0.011 0.000 0.928 123 K CB 0.243 32.739 32.500 -0.007 0.000 0.983 123 K HN 0.387 nan 8.250 nan 0.000 0.484 124 L N 2.233 123.460 121.223 0.007 0.000 2.455 124 L HA 0.002 4.344 4.340 0.004 0.000 0.272 124 L C 0.884 177.767 176.870 0.021 0.000 1.174 124 L CA -0.162 54.693 54.840 0.026 0.000 0.869 124 L CB 0.635 42.727 42.059 0.055 0.000 1.130 124 L HN 0.777 nan 8.230 nan 0.000 0.474 125 S N 1.605 117.316 115.700 0.019 0.000 2.608 125 S HA 0.095 4.567 4.470 0.004 0.000 0.261 125 S C 0.866 175.478 174.600 0.019 0.000 1.314 125 S CA -0.614 57.595 58.200 0.014 0.000 0.992 125 S CB 0.896 64.102 63.200 0.010 0.000 0.935 125 S HN 0.683 nan 8.310 nan 0.000 0.564 126 E N 0.396 120.605 120.200 0.015 0.000 2.110 126 E HA -0.201 4.152 4.350 0.004 0.000 0.193 126 E C 1.967 178.577 176.600 0.017 0.000 0.988 126 E CA 1.318 57.727 56.400 0.016 0.000 0.804 126 E CB -0.150 29.557 29.700 0.012 0.000 0.745 126 E HN 0.878 nan 8.360 nan 0.000 0.458 127 E N 1.061 121.269 120.200 0.013 0.000 2.077 127 E HA -0.236 4.116 4.350 0.004 0.000 0.193 127 E C 2.043 178.652 176.600 0.015 0.000 0.989 127 E CA 1.008 57.415 56.400 0.011 0.000 0.800 127 E CB 0.115 29.820 29.700 0.007 0.000 0.746 127 E HN 0.261 nan 8.360 nan 0.000 0.452 128 Q N -0.099 119.714 119.800 0.021 0.000 2.119 128 Q HA -0.178 4.164 4.340 0.004 0.000 0.201 128 Q C 2.251 178.276 176.000 0.042 0.000 0.972 128 Q CA 1.402 57.224 55.803 0.031 0.000 0.847 128 Q CB 0.047 28.808 28.738 0.038 0.000 0.903 128 Q HN 0.395 nan 8.270 nan 0.000 0.433 129 Q N 0.073 119.899 119.800 0.044 0.000 2.119 129 Q HA -0.125 4.217 4.340 0.004 0.000 0.201 129 Q C 2.039 178.061 176.000 0.037 0.000 0.972 129 Q CA 0.969 56.803 55.803 0.052 0.000 0.847 129 Q CB -0.021 28.745 28.738 0.046 0.000 0.903 129 Q HN 0.268 nan 8.270 nan 0.000 0.433 130 R N 0.350 120.865 120.500 0.024 0.000 2.075 130 R HA -0.077 4.265 4.340 0.004 0.000 0.232 130 R C 2.287 178.591 176.300 0.006 0.000 1.126 130 R CA 1.148 57.257 56.100 0.015 0.000 0.963 130 R CB -0.284 30.022 30.300 0.010 0.000 0.858 130 R HN 0.254 nan 8.270 nan 0.000 0.435 131 I N 0.711 121.284 120.570 0.004 0.000 2.163 131 I HA -0.323 3.849 4.170 0.004 0.000 0.243 131 I C 2.269 178.378 176.117 -0.014 0.000 1.085 131 I CA 1.515 62.809 61.300 -0.010 0.000 1.347 131 I CB -0.267 37.730 38.000 -0.005 0.000 1.044 131 I HN 0.156 nan 8.210 nan 0.000 0.408 132 I N 0.610 121.181 120.570 0.001 0.000 2.226 132 I HA -0.282 3.890 4.170 0.004 0.000 0.245 132 I C 2.802 178.915 176.117 -0.006 0.000 1.100 132 I CA 1.336 62.631 61.300 -0.008 0.000 1.374 132 I CB -0.489 37.520 38.000 0.014 0.000 1.057 132 I HN 0.189 nan 8.210 nan 0.000 0.413 133 A N 1.023 123.850 122.820 0.011 0.000 1.902 133 A HA -0.177 4.145 4.320 0.004 0.000 0.217 133 A C 2.301 179.883 177.584 -0.003 0.000 1.181 133 A CA 1.510 53.556 52.037 0.015 0.000 0.623 133 A CB -0.809 18.207 19.000 0.027 0.000 0.818 133 A HN 0.378 nan 8.150 nan 0.000 0.443 134 I N -0.395 120.167 120.570 -0.013 0.000 2.226 134 I HA -0.258 3.914 4.170 0.004 0.000 0.245 134 I C 2.362 178.451 176.117 -0.046 0.000 1.100 134 I CA 1.148 62.430 61.300 -0.029 0.000 1.374 134 I CB -0.300 37.675 38.000 -0.041 0.000 1.057 134 I HN 0.298 nan 8.210 nan 0.000 0.413 135 L N -0.001 121.193 121.223 -0.048 0.000 2.056 135 L HA -0.201 4.141 4.340 0.004 0.000 0.207 135 L C 2.519 179.419 176.870 0.050 0.000 1.078 135 L CA 1.167 55.996 54.840 -0.018 0.000 0.749 135 L CB -0.492 41.562 42.059 -0.007 0.000 0.901 135 L HN 0.261 nan 8.230 nan 0.000 0.433 136 L N -0.249 120.946 121.223 -0.047 0.000 2.017 136 L HA -0.259 4.083 4.340 0.004 0.000 0.208 136 L C 2.283 178.910 176.870 -0.405 0.000 1.073 136 L CA 1.547 56.255 54.840 -0.220 0.000 0.745 136 L CB -0.528 41.432 42.059 -0.165 0.000 0.894 136 L HN 0.293 nan 8.230 nan 0.000 0.432 137 D N -0.146 120.168 120.400 -0.144 0.000 2.117 137 D HA -0.175 4.467 4.640 0.004 0.000 0.197 137 D C 2.139 178.462 176.300 0.040 0.000 0.987 137 D CA 1.341 55.327 54.000 -0.023 0.000 0.829 137 D CB 0.133 40.952 40.800 0.032 0.000 0.961 137 D HN 0.257 nan 8.370 nan 0.000 0.460 138 A N -0.579 122.279 122.820 0.063 0.000 1.902 138 A HA -0.225 4.097 4.320 0.004 0.000 0.217 138 A C 2.168 179.948 177.584 0.327 0.000 1.181 138 A CA 2.078 54.205 52.037 0.150 0.000 0.623 138 A CB -1.139 17.879 19.000 0.031 0.000 0.818 138 A HN 0.481 nan 8.150 nan 0.000 0.443 139 H N -0.727 118.489 119.070 0.244 0.000 2.357 139 H HA -0.123 4.436 4.556 0.004 0.000 0.301 139 H C 1.841 177.286 175.328 0.195 0.000 1.082 139 H CA 2.177 58.322 56.048 0.161 0.000 1.342 139 H CB -0.489 29.284 29.762 0.017 0.000 1.389 139 H HN 0.763 nan 8.280 nan 0.000 0.511 140 H N -0.402 118.718 119.070 0.082 0.000 2.456 140 H HA -0.040 4.518 4.556 0.003 0.000 0.296 140 H C 1.704 177.036 175.328 0.007 0.000 1.079 140 H CA 0.997 57.046 56.048 0.002 0.000 1.322 140 H CB 0.293 30.087 29.762 0.052 0.000 1.388 140 H HN 0.322 nan 8.280 nan 0.000 0.538 141 K N 0.094 120.588 120.400 0.157 0.000 2.400 141 K HA -0.005 4.318 4.320 0.004 0.000 0.194 141 K C 1.409 178.052 176.600 0.072 0.000 1.033 141 K CA 1.289 57.637 56.287 0.101 0.000 1.021 141 K CB 0.558 33.111 32.500 0.089 0.000 0.808 141 K HN 0.327 nan 8.250 nan 0.000 0.505 142 T N -3.131 111.470 114.554 0.080 0.000 3.040 142 T HA 0.089 4.441 4.350 0.004 0.000 0.266 142 T C -0.408 174.315 174.700 0.039 0.000 1.005 142 T CA -0.401 61.732 62.100 0.055 0.000 0.906 142 T CB -0.032 68.907 68.868 0.118 0.000 1.082 142 T HN 0.035 nan 8.240 nan 0.000 0.531 143 Y N 2.311 122.529 120.300 -0.138 0.000 2.402 143 Y HA 0.510 5.062 4.550 0.004 0.000 0.325 143 Y C -1.331 174.511 175.900 -0.097 0.000 1.009 143 Y CA -1.978 56.041 58.100 -0.134 0.000 1.278 143 Y CB 1.234 39.453 38.460 -0.402 0.000 1.105 143 Y HN 0.049 nan 8.280 nan 0.000 0.476 144 D N 8.454 128.766 120.400 -0.147 0.000 2.365 144 D HA 0.211 4.853 4.640 0.004 0.000 0.237 144 D C -1.784 174.305 176.300 -0.350 0.000 1.190 144 D CA -2.417 51.506 54.000 -0.129 0.000 0.867 144 D CB 1.458 42.227 40.800 -0.052 0.000 1.050 144 D HN 0.342 nan 8.370 nan 0.000 0.491 145 P HA -0.091 nan 4.420 nan 0.000 0.234 145 P C 0.818 177.672 177.300 -0.743 0.000 1.167 145 P CA 0.783 63.655 63.100 -0.379 0.000 0.763 145 P CB 0.051 31.709 31.700 -0.070 0.000 0.835 146 T N -5.932 108.286 114.554 -0.559 0.000 3.040 146 T HA 0.015 4.367 4.350 0.004 0.000 0.250 146 T C 0.695 175.207 174.700 -0.314 0.000 1.058 146 T CA -0.295 61.595 62.100 -0.351 0.000 0.988 146 T CB -1.115 67.663 68.868 -0.150 0.000 0.993 146 T HN 0.031 nan 8.240 nan 0.000 0.519 147 Y N 1.913 122.132 120.300 -0.135 0.000 3.491 147 Y HA -0.287 4.265 4.550 0.003 0.000 0.215 147 Y C 1.783 177.555 175.900 -0.213 0.000 1.219 147 Y CA 0.243 58.153 58.100 -0.315 0.000 1.485 147 Y CB -2.874 35.090 38.460 -0.827 0.000 1.450 147 Y HN 0.547 nan 8.280 nan 0.000 0.603 148 S N -1.846 113.843 115.700 -0.017 0.000 2.507 148 S HA -0.127 4.345 4.470 0.004 0.000 0.235 148 S C 1.191 175.770 174.600 -0.035 0.000 0.988 148 S CA 1.170 59.362 58.200 -0.013 0.000 0.944 148 S CB 0.136 63.327 63.200 -0.015 0.000 0.762 148 S HN 0.507 nan 8.310 nan 0.000 0.526 149 D N 0.287 120.656 120.400 -0.051 0.000 2.339 149 D HA 0.212 4.854 4.640 0.004 0.000 0.217 149 D C 0.756 176.602 176.300 -0.758 0.000 1.050 149 D CA 0.067 53.900 54.000 -0.278 0.000 0.856 149 D CB -0.273 40.373 40.800 -0.256 0.000 0.922 149 D HN 0.349 nan 8.370 nan 0.000 0.518 150 F N 1.279 120.639 119.950 -0.984 0.000 2.250 150 F HA -0.167 4.362 4.527 0.003 0.000 0.301 150 F C 2.492 177.727 175.800 -0.941 0.000 1.077 150 F CA 0.445 57.605 58.000 -1.399 0.000 1.348 150 F CB -1.005 37.257 39.000 -1.230 0.000 1.040 150 F HN 0.161 nan 8.300 nan 0.000 0.509 151 C N -1.006 118.120 119.300 -0.290 0.000 2.449 151 C HA -0.064 4.399 4.460 0.004 0.000 0.283 151 C C 2.016 176.945 174.990 -0.102 0.000 1.453 151 C CA 0.132 59.127 59.018 -0.039 0.000 1.779 151 C CB -1.665 26.099 27.740 0.040 0.000 1.779 151 C HN 0.495 nan 8.230 nan 0.000 0.546 152 Q N -0.243 119.377 119.800 -0.299 0.000 2.408 152 Q HA 0.279 4.621 4.340 0.004 0.000 0.205 152 Q C 0.198 176.207 176.000 0.016 0.000 0.919 152 Q CA 0.149 55.866 55.803 -0.144 0.000 0.932 152 Q CB 0.098 28.751 28.738 -0.142 0.000 1.058 152 Q HN 0.770 nan 8.270 nan 0.000 0.517 153 F N 1.014 120.906 119.950 -0.096 0.000 2.380 153 F HA 0.277 4.807 4.527 0.004 0.000 0.325 153 F C 0.974 176.806 175.800 0.053 0.000 1.136 153 F CA -1.237 56.698 58.000 -0.108 0.000 1.171 153 F CB 0.625 39.440 39.000 -0.308 0.000 1.230 153 F HN -0.183 nan 8.300 nan 0.000 0.554 154 R N 2.283 122.940 120.500 0.262 0.000 2.623 154 R HA 0.078 4.420 4.340 0.004 0.000 0.271 154 R C -2.280 174.226 176.300 0.343 0.000 1.043 154 R CA -1.298 54.931 56.100 0.215 0.000 1.083 154 R CB -0.104 30.278 30.300 0.136 0.000 0.974 154 R HN 0.252 nan 8.270 nan 0.000 0.436 155 P HA 0.021 nan 4.420 nan 0.000 0.269 155 P C -2.508 174.854 177.300 0.103 0.000 1.209 155 P CA -1.048 62.166 63.100 0.190 0.000 0.776 155 P CB 0.269 32.036 31.700 0.111 0.000 0.876 156 P HA 0.156 nan 4.420 nan 0.000 0.275 156 P C -0.812 176.482 177.300 -0.011 0.000 1.228 156 P CA -0.138 62.887 63.100 -0.126 0.000 0.786 156 P CB 0.798 32.310 31.700 -0.313 0.000 0.927 157 V N 4.360 124.294 119.914 0.032 0.000 2.569 157 V HA 0.329 4.451 4.120 0.004 0.000 0.301 157 V C 0.149 176.265 176.094 0.037 0.000 1.044 157 V CA -0.591 61.726 62.300 0.029 0.000 0.874 157 V CB 1.774 33.618 31.823 0.035 0.000 1.002 157 V HN 0.440 nan 8.190 nan 0.000 0.424 158 R N 3.043 123.559 120.500 0.027 0.000 2.278 158 R HA 0.538 4.880 4.340 0.004 0.000 0.322 158 R C -0.339 175.976 176.300 0.025 0.000 1.058 158 R CA -0.317 55.803 56.100 0.033 0.000 0.991 158 R CB 1.451 31.769 30.300 0.030 0.000 1.140 158 R HN 0.712 nan 8.270 nan 0.000 0.518 159 V N 0.411 120.341 119.914 0.027 0.000 2.775 159 V HA 0.249 4.371 4.120 0.004 0.000 0.299 159 V C 0.237 176.343 176.094 0.020 0.000 1.062 159 V CA -1.061 61.251 62.300 0.020 0.000 1.063 159 V CB 1.079 32.913 31.823 0.018 0.000 0.994 159 V HN 0.598 nan 8.190 nan 0.000 0.483 160 N N 3.318 122.027 118.700 0.015 0.000 2.423 160 N HA 0.095 4.837 4.740 0.004 0.000 0.275 160 N C -0.409 175.111 175.510 0.017 0.000 1.283 160 N CA 0.631 53.690 53.050 0.015 0.000 0.932 160 N CB 0.403 38.897 38.487 0.011 0.000 1.185 160 N HN 0.988 nan 8.380 nan 0.000 0.483 161 D N 0.498 120.910 120.400 0.021 0.000 3.060 161 D HA 0.219 4.862 4.640 0.004 0.000 0.326 161 D C 1.177 177.492 176.300 0.025 0.000 1.253 161 D CA -0.536 53.478 54.000 0.022 0.000 0.737 161 D CB -0.203 40.612 40.800 0.025 0.000 1.260 161 D HN 0.452 nan 8.370 nan 0.000 0.542 162 G N -0.163 108.650 108.800 0.022 0.000 2.471 162 G HA2 -0.068 3.894 3.960 0.004 0.000 0.219 162 G HA3 -0.068 3.894 3.960 0.004 0.000 0.219 162 G C 1.327 176.240 174.900 0.023 0.000 1.125 162 G CA 0.494 45.608 45.100 0.023 0.000 0.775 162 G HN 0.430 nan 8.290 nan 0.000 0.548 163 G N -0.236 108.576 108.800 0.020 0.000 2.985 163 G HA2 0.422 4.384 3.960 0.004 0.000 0.209 163 G HA3 0.422 4.384 3.960 0.004 0.000 0.209 163 G C 1.044 175.957 174.900 0.022 0.000 1.165 163 G CA 0.573 45.684 45.100 0.019 0.000 0.776 163 G HN 1.106 nan 8.290 nan 0.000 0.541 217 V N 4.586 124.503 119.914 0.007 0.000 2.332 217 V HA -0.136 3.986 4.120 0.004 0.000 0.248 217 V C 2.665 178.757 176.094 -0.005 0.000 1.055 217 V CA 2.731 65.031 62.300 0.000 0.000 1.038 217 V CB -1.126 30.697 31.823 0.000 0.000 0.651 217 V HN 0.936 nan 8.190 nan 0.000 0.450 218 T N 0.555 115.108 114.554 -0.002 0.000 2.684 218 T HA -0.208 4.144 4.350 0.004 0.000 0.267 218 T C 1.900 176.598 174.700 -0.004 0.000 1.036 218 T CA 1.978 64.076 62.100 -0.003 0.000 1.148 218 T CB -0.381 68.487 68.868 -0.001 0.000 0.863 218 T HN 0.323 nan 8.240 nan 0.000 0.436 219 L N 1.388 122.611 121.223 -0.000 0.000 2.017 219 L HA -0.047 4.295 4.340 0.004 0.000 0.208 219 L C 2.283 179.152 176.870 -0.001 0.000 1.073 219 L CA 1.820 56.660 54.840 0.001 0.000 0.745 219 L CB -0.719 41.343 42.059 0.005 0.000 0.894 219 L HN 0.263 nan 8.230 nan 0.000 0.432 220 E N -0.473 119.726 120.200 -0.002 0.000 2.085 220 E HA -0.237 4.115 4.350 0.004 0.000 0.194 220 E C 2.258 178.845 176.600 -0.021 0.000 0.994 220 E CA 1.681 58.077 56.400 -0.006 0.000 0.801 220 E CB -0.311 29.386 29.700 -0.005 0.000 0.743 220 E HN 0.520 nan 8.360 nan 0.000 0.453 221 L N 0.875 122.082 121.223 -0.026 0.000 2.156 221 L HA -0.131 4.211 4.340 0.004 0.000 0.208 221 L C 2.659 179.513 176.870 -0.026 0.000 1.095 221 L CA 1.167 55.985 54.840 -0.036 0.000 0.770 221 L CB -0.419 41.620 42.059 -0.032 0.000 0.914 221 L HN 0.202 nan 8.230 nan 0.000 0.439 222 S N -1.277 114.414 115.700 -0.016 0.000 2.428 222 S HA -0.118 4.354 4.470 0.004 0.000 0.230 222 S C 1.795 176.390 174.600 -0.009 0.000 1.014 222 S CA 0.524 58.717 58.200 -0.011 0.000 0.957 222 S CB -0.018 63.178 63.200 -0.006 0.000 0.784 222 S HN 0.423 nan 8.310 nan 0.000 0.499 223 Q N 0.675 120.471 119.800 -0.008 0.000 2.388 223 Q HA 0.381 4.723 4.340 0.004 0.000 0.204 223 Q C 0.877 176.875 176.000 -0.005 0.000 0.946 223 Q CA 0.268 56.070 55.803 -0.002 0.000 0.880 223 Q CB -0.343 28.397 28.738 0.004 0.000 0.997 223 Q HN 0.539 nan 8.270 nan 0.000 0.552 224 L N 2.813 124.029 121.223 -0.011 0.000 3.739 224 L HA -0.259 4.083 4.340 0.004 0.000 0.442 224 L C 1.429 178.302 176.870 0.005 0.000 1.241 224 L CA 0.251 55.080 54.840 -0.017 0.000 0.819 224 L CB -1.835 40.201 42.059 -0.037 0.000 1.679 224 L HN 0.250 nan 8.230 nan 0.000 0.889 225 S N -1.154 114.557 115.700 0.018 0.000 2.383 225 S HA -0.135 4.337 4.470 0.004 0.000 0.229 225 S C 1.530 176.162 174.600 0.053 0.000 1.030 225 S CA 1.327 59.546 58.200 0.032 0.000 1.002 225 S CB -0.019 63.200 63.200 0.032 0.000 0.829 225 S HN 0.533 nan 8.310 nan 0.000 0.467 226 M N 0.414 120.050 119.600 0.061 0.000 2.495 226 M HA 0.360 4.842 4.480 0.004 0.000 0.237 226 M C 1.643 177.993 176.300 0.083 0.000 1.131 226 M CA 0.116 55.475 55.300 0.098 0.000 1.032 226 M CB -0.675 31.994 32.600 0.114 0.000 1.513 226 M HN 0.371 nan 8.290 nan 0.000 0.488 227 L N 1.728 122.974 121.223 0.038 0.000 2.046 227 L HA -0.037 4.306 4.340 0.004 0.000 0.208 227 L C -0.852 176.021 176.870 0.004 0.000 1.077 227 L CA 2.278 57.121 54.840 0.006 0.000 0.747 227 L CB -1.677 40.368 42.059 -0.023 0.000 0.896 227 L HN 0.068 nan 8.230 nan 0.000 0.432 228 P HA -0.179 nan 4.420 nan 0.000 0.215 228 P C 1.220 178.530 177.300 0.016 0.000 1.153 228 P CA 1.615 64.730 63.100 0.025 0.000 0.853 228 P CB -0.059 31.673 31.700 0.053 0.000 0.788 229 H N -0.515 118.547 119.070 -0.012 0.000 2.326 229 H HA -0.024 4.534 4.556 0.003 0.000 0.301 229 H C 1.793 177.029 175.328 -0.153 0.000 1.081 229 H CA 1.477 57.518 56.048 -0.011 0.000 1.334 229 H CB -0.925 28.899 29.762 0.103 0.000 1.385 229 H HN -0.060 nan 8.280 nan 0.000 0.504 230 L N -0.342 120.783 121.223 -0.164 0.000 2.141 230 L HA -0.067 4.275 4.340 0.004 0.000 0.209 230 L C 2.752 179.428 176.870 -0.323 0.000 1.094 230 L CA 0.814 55.463 54.840 -0.319 0.000 0.763 230 L CB -0.601 41.346 42.059 -0.187 0.000 0.908 230 L HN 0.431 nan 8.230 nan 0.000 0.437 231 A N -0.111 122.584 122.820 -0.209 0.000 1.898 231 A HA -0.206 4.116 4.320 0.004 0.000 0.216 231 A C 1.900 179.322 177.584 -0.269 0.000 1.181 231 A CA 1.782 53.722 52.037 -0.160 0.000 0.620 231 A CB -0.392 18.566 19.000 -0.069 0.000 0.819 231 A HN 0.306 nan 8.150 nan 0.000 0.442 232 D N -0.437 119.728 120.400 -0.391 0.000 2.117 232 D HA -0.116 4.526 4.640 0.004 0.000 0.198 232 D C 1.863 177.544 176.300 -1.033 0.000 0.982 232 D CA 1.226 54.877 54.000 -0.582 0.000 0.828 232 D CB -0.380 40.087 40.800 -0.555 0.000 0.967 232 D HN 0.349 nan 8.370 nan 0.000 0.464 233 L N 0.550 121.039 121.223 -1.223 0.000 2.017 233 L HA -0.137 4.205 4.340 0.004 0.000 0.208 233 L C 2.148 178.676 176.870 -0.570 0.000 1.073 233 L CA 1.452 55.556 54.840 -1.227 0.000 0.745 233 L CB -0.559 40.934 42.059 -0.943 0.000 0.894 233 L HN -0.116 nan 8.230 nan 0.000 0.432 234 V N -1.087 118.584 119.914 -0.405 0.000 2.358 234 V HA -0.237 3.885 4.120 0.004 0.000 0.246 234 V C 2.750 178.765 176.094 -0.132 0.000 1.047 234 V CA 1.734 63.909 62.300 -0.209 0.000 1.035 234 V CB -0.579 31.155 31.823 -0.148 0.000 0.658 234 V HN 0.623 nan 8.190 nan 0.000 0.452 235 S N -1.083 114.521 115.700 -0.160 0.000 2.356 235 S HA -0.265 4.207 4.470 0.004 0.000 0.223 235 S C 2.014 176.564 174.600 -0.083 0.000 1.032 235 S CA 2.040 60.181 58.200 -0.100 0.000 1.005 235 S CB -0.453 62.684 63.200 -0.105 0.000 0.867 235 S HN 0.691 nan 8.310 nan 0.000 0.449 236 Y N 1.980 122.104 120.300 -0.292 0.000 2.128 236 Y HA -0.136 4.416 4.550 0.004 0.000 0.284 236 Y C 2.499 178.326 175.900 -0.122 0.000 1.154 236 Y CA 2.103 60.084 58.100 -0.199 0.000 1.149 236 Y CB -0.735 37.553 38.460 -0.287 0.000 0.976 236 Y HN 0.276 nan 8.280 nan 0.000 0.505 237 S N 0.616 116.308 115.700 -0.013 0.000 2.382 237 S HA -0.163 4.309 4.470 0.004 0.000 0.228 237 S C 1.989 176.532 174.600 -0.096 0.000 1.027 237 S CA 1.566 59.733 58.200 -0.054 0.000 0.991 237 S CB -0.469 62.735 63.200 0.008 0.000 0.823 237 S HN 0.513 nan 8.310 nan 0.000 0.469 238 I N 1.640 122.156 120.570 -0.088 0.000 2.286 238 I HA -0.239 3.933 4.170 0.004 0.000 0.248 238 I C 2.637 178.693 176.117 -0.101 0.000 1.115 238 I CA 1.176 62.423 61.300 -0.089 0.000 1.392 238 I CB -0.373 37.570 38.000 -0.095 0.000 1.065 238 I HN 0.352 nan 8.210 nan 0.000 0.418 239 Q N 0.459 120.182 119.800 -0.129 0.000 2.119 239 Q HA -0.183 4.159 4.340 0.004 0.000 0.201 239 Q C 2.169 178.084 176.000 -0.142 0.000 0.972 239 Q CA 1.043 56.768 55.803 -0.130 0.000 0.847 239 Q CB -0.028 28.622 28.738 -0.146 0.000 0.903 239 Q HN 0.342 nan 8.270 nan 0.000 0.433 240 K N 0.266 120.541 120.400 -0.210 0.000 2.097 240 K HA -0.063 4.259 4.320 0.004 0.000 0.205 240 K C 2.098 178.683 176.600 -0.026 0.000 1.050 240 K CA 0.726 56.920 56.287 -0.155 0.000 0.938 240 K CB -0.494 31.872 32.500 -0.224 0.000 0.718 240 K HN 0.078 nan 8.250 nan 0.000 0.442 241 V N 1.805 121.703 119.914 -0.027 0.000 2.358 241 V HA -0.200 3.922 4.120 0.004 0.000 0.246 241 V C 2.332 178.442 176.094 0.028 0.000 1.047 241 V CA 1.326 63.643 62.300 0.027 0.000 1.035 241 V CB -0.384 31.430 31.823 -0.015 0.000 0.658 241 V HN 0.175 nan 8.190 nan 0.000 0.452 242 I N 0.658 121.212 120.570 -0.027 0.000 2.163 242 I HA -0.197 3.975 4.170 0.004 0.000 0.243 242 I C 2.595 178.688 176.117 -0.040 0.000 1.085 242 I CA 1.804 63.079 61.300 -0.041 0.000 1.347 242 I CB -0.924 37.056 38.000 -0.034 0.000 1.044 242 I HN 0.411 nan 8.210 nan 0.000 0.408 243 G N 0.533 109.325 108.800 -0.013 0.000 2.418 243 G HA2 -0.320 3.642 3.960 0.004 0.000 0.217 243 G HA3 -0.320 3.642 3.960 0.004 0.000 0.217 243 G C 1.608 176.516 174.900 0.013 0.000 1.158 243 G CA 0.626 45.725 45.100 -0.002 0.000 0.771 243 G HN 0.358 nan 8.290 nan 0.000 0.545 244 F N 2.479 122.374 119.950 -0.093 0.000 2.102 244 F HA 0.061 4.590 4.527 0.003 0.000 0.298 244 F C 2.768 178.455 175.800 -0.188 0.000 1.105 244 F CA 1.423 59.369 58.000 -0.090 0.000 1.239 244 F CB -0.375 38.599 39.000 -0.044 0.000 0.991 244 F HN 0.225 nan 8.300 nan 0.000 0.474 245 A N 0.496 123.140 122.820 -0.293 0.000 1.908 245 A HA -0.225 4.097 4.320 0.004 0.000 0.218 245 A C 2.212 179.294 177.584 -0.837 0.000 1.181 245 A CA 1.899 53.483 52.037 -0.756 0.000 0.627 245 A CB -0.760 17.733 19.000 -0.844 0.000 0.818 245 A HN 0.496 nan 8.150 nan 0.000 0.445 246 K N -0.975 119.195 120.400 -0.382 0.000 2.360 246 K HA 0.018 4.340 4.320 0.004 0.000 0.201 246 K C 1.534 178.083 176.600 -0.085 0.000 1.046 246 K CA 1.243 57.490 56.287 -0.066 0.000 0.945 246 K CB -0.192 32.318 32.500 0.017 0.000 0.750 246 K HN 0.529 nan 8.250 nan 0.000 0.464 247 M N 0.545 120.012 119.600 -0.223 0.000 2.502 247 M HA 0.120 4.602 4.480 0.004 0.000 0.243 247 M C 0.219 176.362 176.300 -0.262 0.000 1.130 247 M CA 0.147 55.327 55.300 -0.200 0.000 1.055 247 M CB 0.329 32.814 32.600 -0.192 0.000 1.457 247 M HN -0.014 nan 8.290 nan 0.000 0.488 248 I N 2.548 122.899 120.570 -0.366 0.000 2.598 248 I HA 0.062 4.234 4.170 0.004 0.000 0.284 248 I C -2.031 174.030 176.117 -0.094 0.000 1.140 248 I CA -1.765 59.351 61.300 -0.306 0.000 1.420 248 I CB 0.130 37.921 38.000 -0.349 0.000 1.387 248 I HN -0.230 nan 8.210 nan 0.000 0.553 249 P HA -0.013 nan 4.420 nan 0.000 0.260 249 P C 0.822 178.130 177.300 0.014 0.000 1.185 249 P CA 0.866 63.952 63.100 -0.024 0.000 0.763 249 P CB 0.531 32.214 31.700 -0.029 0.000 0.776 250 G N 2.876 111.692 108.800 0.028 0.000 2.258 250 G HA2 -0.380 3.582 3.960 0.004 0.000 0.233 250 G HA3 -0.380 3.582 3.960 0.004 0.000 0.233 250 G C 0.928 175.860 174.900 0.054 0.000 1.006 250 G CA 0.130 45.247 45.100 0.030 0.000 0.620 250 G HN 0.474 nan 8.290 nan 0.000 0.511 251 F N 2.268 122.178 119.950 -0.066 0.000 2.161 251 F HA 0.020 4.549 4.527 0.004 0.000 0.300 251 F C 2.623 178.392 175.800 -0.052 0.000 1.089 251 F CA 2.193 60.155 58.000 -0.064 0.000 1.282 251 F CB 0.040 38.988 39.000 -0.086 0.000 1.010 251 F HN 0.117 nan 8.300 nan 0.000 0.485 252 R N 0.447 120.978 120.500 0.051 0.000 2.285 252 R HA -0.090 4.252 4.340 0.004 0.000 0.213 252 R C 1.396 177.646 176.300 -0.082 0.000 1.068 252 R CA 0.939 57.024 56.100 -0.025 0.000 1.004 252 R CB -1.097 29.214 30.300 0.019 0.000 0.873 252 R HN 0.395 nan 8.270 nan 0.000 0.467 253 D N 0.493 120.844 120.400 -0.082 0.000 2.317 253 D HA 0.014 4.657 4.640 0.004 0.000 0.211 253 D C 0.790 177.020 176.300 -0.118 0.000 0.966 253 D CA 0.355 54.308 54.000 -0.079 0.000 0.876 253 D CB 0.277 41.046 40.800 -0.052 0.000 0.927 253 D HN 0.137 nan 8.370 nan 0.000 0.519 254 L N 1.028 122.132 121.223 -0.199 0.000 2.439 254 L HA 0.150 4.492 4.340 0.004 0.000 0.261 254 L C 1.206 177.953 176.870 -0.205 0.000 1.153 254 L CA -0.571 54.132 54.840 -0.229 0.000 0.808 254 L CB 0.704 42.538 42.059 -0.375 0.000 1.126 254 L HN -0.067 nan 8.230 nan 0.000 0.460 255 T N -2.363 112.095 114.554 -0.160 0.000 2.856 255 T HA -0.015 4.337 4.350 0.004 0.000 0.306 255 T C 1.171 175.783 174.700 -0.147 0.000 1.062 255 T CA -0.155 61.871 62.100 -0.124 0.000 1.083 255 T CB 1.292 70.105 68.868 -0.091 0.000 0.984 255 T HN 0.633 nan 8.240 nan 0.000 0.542 256 S N 0.022 115.658 115.700 -0.107 0.000 2.383 256 S HA -0.196 4.276 4.470 0.004 0.000 0.229 256 S C 1.888 176.436 174.600 -0.087 0.000 1.030 256 S CA 1.805 59.949 58.200 -0.093 0.000 1.002 256 S CB -0.668 62.498 63.200 -0.057 0.000 0.829 256 S HN 0.900 nan 8.310 nan 0.000 0.467 257 E N 0.072 120.227 120.200 -0.075 0.000 2.051 257 E HA -0.200 4.152 4.350 0.004 0.000 0.192 257 E C 1.399 177.955 176.600 -0.073 0.000 0.991 257 E CA 1.675 58.037 56.400 -0.062 0.000 0.799 257 E CB -0.231 29.438 29.700 -0.052 0.000 0.748 257 E HN 0.451 nan 8.360 nan 0.000 0.449 258 D N 0.103 120.442 120.400 -0.100 0.000 2.183 258 D HA -0.114 4.528 4.640 0.004 0.000 0.203 258 D C 2.001 178.217 176.300 -0.139 0.000 0.969 258 D CA 0.744 54.678 54.000 -0.109 0.000 0.842 258 D CB -0.108 40.617 40.800 -0.126 0.000 0.957 258 D HN 0.313 nan 8.370 nan 0.000 0.484 259 Q N -0.104 119.562 119.800 -0.223 0.000 2.050 259 Q HA -0.116 4.226 4.340 0.004 0.000 0.202 259 Q C 2.113 178.128 176.000 0.025 0.000 0.980 259 Q CA 0.760 56.406 55.803 -0.261 0.000 0.840 259 Q CB 0.092 28.620 28.738 -0.350 0.000 0.898 259 Q HN 0.277 nan 8.270 nan 0.000 0.424 260 I N 0.149 120.713 120.570 -0.010 0.000 2.226 260 I HA -0.205 3.967 4.170 0.004 0.000 0.245 260 I C 2.338 178.452 176.117 -0.005 0.000 1.100 260 I CA 1.044 62.347 61.300 0.004 0.000 1.374 260 I CB -1.185 36.802 38.000 -0.021 0.000 1.057 260 I HN 0.064 nan 8.210 nan 0.000 0.413 261 V N 1.135 121.038 119.914 -0.017 0.000 2.295 261 V HA -0.261 3.861 4.120 0.004 0.000 0.246 261 V C 2.642 178.737 176.094 0.001 0.000 1.049 261 V CA 1.555 63.844 62.300 -0.019 0.000 1.024 261 V CB -0.544 31.265 31.823 -0.024 0.000 0.648 261 V HN 0.316 nan 8.190 nan 0.000 0.447 262 L N -0.920 120.324 121.223 0.036 0.000 2.046 262 L HA -0.188 4.154 4.340 0.004 0.000 0.208 262 L C 2.422 179.337 176.870 0.074 0.000 1.077 262 L CA 1.488 56.375 54.840 0.079 0.000 0.747 262 L CB -0.549 41.615 42.059 0.174 0.000 0.896 262 L HN 0.296 nan 8.230 nan 0.000 0.432 263 L N -0.375 120.906 121.223 0.097 0.000 2.017 263 L HA -0.230 4.112 4.340 0.004 0.000 0.208 263 L C 2.691 179.528 176.870 -0.055 0.000 1.073 263 L CA 1.477 56.336 54.840 0.033 0.000 0.745 263 L CB -0.461 41.630 42.059 0.053 0.000 0.894 263 L HN 0.205 nan 8.230 nan 0.000 0.432 264 K N -0.173 120.180 120.400 -0.077 0.000 2.097 264 K HA -0.138 4.184 4.320 0.004 0.000 0.206 264 K C 2.300 178.812 176.600 -0.146 0.000 1.049 264 K CA 1.740 57.932 56.287 -0.158 0.000 0.933 264 K CB -0.148 32.267 32.500 -0.142 0.000 0.717 264 K HN 0.393 nan 8.250 nan 0.000 0.442 265 S N 0.319 115.975 115.700 -0.073 0.000 2.436 265 S HA -0.079 4.393 4.470 0.004 0.000 0.228 265 S C 1.974 176.553 174.600 -0.035 0.000 1.014 265 S CA 1.169 59.342 58.200 -0.045 0.000 0.950 265 S CB -0.030 63.157 63.200 -0.021 0.000 0.784 265 S HN 0.267 nan 8.310 nan 0.000 0.504 266 S N 1.125 116.803 115.700 -0.035 0.000 2.511 266 S HA 0.516 4.988 4.470 0.004 0.000 0.214 266 S C 1.944 176.517 174.600 -0.045 0.000 0.997 266 S CA 0.267 58.450 58.200 -0.029 0.000 0.908 266 S CB -0.294 62.901 63.200 -0.009 0.000 0.803 266 S HN 0.633 nan 8.310 nan 0.000 0.504 267 A N 2.678 125.453 122.820 -0.074 0.000 1.881 267 A HA -0.156 4.166 4.320 0.004 0.000 0.219 267 A C 2.101 179.662 177.584 -0.039 0.000 1.215 267 A CA 2.066 54.051 52.037 -0.086 0.000 0.648 267 A CB -1.136 17.747 19.000 -0.195 0.000 0.832 267 A HN 0.579 nan 8.150 nan 0.000 0.455 268 I N 0.006 120.583 120.570 0.012 0.000 2.361 268 I HA -0.183 3.989 4.170 0.004 0.000 0.251 268 I C 2.169 178.222 176.117 -0.106 0.000 1.133 268 I CA 1.855 63.136 61.300 -0.030 0.000 1.413 268 I CB -0.426 37.526 38.000 -0.080 0.000 1.073 268 I HN 0.495 nan 8.210 nan 0.000 0.424 269 E N -0.559 119.591 120.200 -0.084 0.000 2.072 269 E HA -0.159 4.193 4.350 0.004 0.000 0.191 269 E C 2.253 178.814 176.600 -0.066 0.000 0.985 269 E CA 1.536 57.875 56.400 -0.102 0.000 0.801 269 E CB -0.126 29.524 29.700 -0.083 0.000 0.750 269 E HN 0.366 nan 8.360 nan 0.000 0.452 270 V N 1.442 121.327 119.914 -0.049 0.000 2.427 270 V HA -0.233 3.889 4.120 0.004 0.000 0.248 270 V C 2.218 178.302 176.094 -0.018 0.000 1.051 270 V CA 1.332 63.606 62.300 -0.044 0.000 1.048 270 V CB -0.372 31.423 31.823 -0.048 0.000 0.666 270 V HN 0.262 nan 8.190 nan 0.000 0.456 271 I N -0.603 119.954 120.570 -0.021 0.000 2.226 271 I HA -0.304 3.869 4.170 0.004 0.000 0.245 271 I C 2.518 178.652 176.117 0.029 0.000 1.100 271 I CA 1.842 63.141 61.300 -0.001 0.000 1.374 271 I CB -0.234 37.732 38.000 -0.056 0.000 1.057 271 I HN 0.280 nan 8.210 nan 0.000 0.413 272 M N -0.166 119.428 119.600 -0.010 0.000 2.117 272 M HA -0.213 4.270 4.480 0.004 0.000 0.262 272 M C 2.329 178.761 176.300 0.220 0.000 1.065 272 M CA 1.793 57.125 55.300 0.054 0.000 1.114 272 M CB -0.309 32.237 32.600 -0.089 0.000 1.361 272 M HN 0.242 nan 8.290 nan 0.000 0.408 273 L N 0.086 121.411 121.223 0.170 0.000 2.005 273 L HA -0.201 4.141 4.340 0.004 0.000 0.207 273 L C 2.809 179.824 176.870 0.242 0.000 1.072 273 L CA 1.411 56.380 54.840 0.214 0.000 0.744 273 L CB -0.654 41.437 42.059 0.054 0.000 0.895 273 L HN 0.363 nan 8.230 nan 0.000 0.433 274 R N 0.066 120.674 120.500 0.180 0.000 2.148 274 R HA -0.113 4.229 4.340 0.004 0.000 0.227 274 R C 2.147 178.702 176.300 0.425 0.000 1.103 274 R CA 1.511 57.786 56.100 0.293 0.000 0.983 274 R CB -0.754 29.712 30.300 0.278 0.000 0.874 274 R HN 0.391 nan 8.270 nan 0.000 0.451 275 S N 0.539 116.482 115.700 0.406 0.000 2.507 275 S HA -0.144 4.328 4.470 0.004 0.000 0.235 275 S C 1.678 176.653 174.600 0.624 0.000 0.988 275 S CA 0.912 59.424 58.200 0.521 0.000 0.944 275 S CB -0.595 62.831 63.200 0.377 0.000 0.762 275 S HN 0.514 nan 8.310 nan 0.000 0.526 276 N N 1.492 120.457 118.700 0.441 0.000 2.364 276 N HA -0.179 4.563 4.740 0.004 0.000 0.183 276 N C 1.774 177.442 175.510 0.263 0.000 1.022 276 N CA 1.225 54.464 53.050 0.314 0.000 0.883 276 N CB -0.178 38.412 38.487 0.171 0.000 0.965 276 N HN 0.754 nan 8.380 nan 0.000 0.438 277 E N 0.157 120.491 120.200 0.223 0.000 2.150 277 E HA -0.112 4.240 4.350 0.004 0.000 0.193 277 E C 1.731 178.527 176.600 0.327 0.000 0.985 277 E CA 1.338 57.822 56.400 0.141 0.000 0.814 277 E CB 0.078 29.730 29.700 -0.081 0.000 0.752 277 E HN 0.408 nan 8.360 nan 0.000 0.466 278 S N -0.630 115.366 115.700 0.494 0.000 2.503 278 S HA 0.022 4.494 4.470 0.004 0.000 0.217 278 S C 0.517 175.311 174.600 0.323 0.000 0.999 278 S CA -0.618 57.843 58.200 0.436 0.000 0.914 278 S CB -0.208 63.233 63.200 0.402 0.000 0.782 278 S HN 0.230 nan 8.310 nan 0.000 0.520 279 F N 3.204 123.255 119.950 0.168 0.000 2.529 279 F HA 0.479 5.008 4.527 0.003 0.000 0.365 279 F C 0.337 176.071 175.800 -0.111 0.000 1.102 279 F CA 0.435 58.332 58.000 -0.172 0.000 1.271 279 F CB 1.004 39.796 39.000 -0.347 0.000 1.120 279 F HN 0.068 nan 8.300 nan 0.000 0.579 280 T N 6.868 120.866 114.554 -0.926 0.000 2.881 280 T HA 0.304 4.656 4.350 0.004 0.000 0.290 280 T C 0.608 174.836 174.700 -0.787 0.000 1.000 280 T CA -0.737 61.015 62.100 -0.580 0.000 0.978 280 T CB 1.153 69.834 68.868 -0.312 0.000 0.997 280 T HN 0.784 nan 8.240 nan 0.000 0.443 281 M N 2.538 121.907 119.600 -0.385 0.000 2.619 281 M HA 0.059 4.541 4.480 0.004 0.000 0.251 281 M C 1.203 177.391 176.300 -0.186 0.000 1.106 281 M CA 0.449 55.608 55.300 -0.235 0.000 1.086 281 M CB 0.053 32.624 32.600 -0.048 0.000 1.465 281 M HN 0.642 nan 8.290 nan 0.000 0.506 282 D N 1.626 121.911 120.400 -0.192 0.000 2.104 282 D HA -0.170 4.472 4.640 0.004 0.000 0.194 282 D C 0.949 177.170 176.300 -0.132 0.000 0.994 282 D CA 1.588 55.509 54.000 -0.132 0.000 0.830 282 D CB -0.133 40.596 40.800 -0.118 0.000 0.959 282 D HN 0.540 nan 8.370 nan 0.000 0.452 283 D N -1.340 118.948 120.400 -0.186 0.000 2.636 283 D HA -0.020 4.622 4.640 0.004 0.000 0.270 283 D C 0.106 176.293 176.300 -0.188 0.000 1.430 283 D CA -0.202 53.711 54.000 -0.146 0.000 0.796 283 D CB 0.061 40.794 40.800 -0.111 0.000 1.117 283 D HN -0.176 nan 8.370 nan 0.000 0.480 284 M N 0.808 120.217 119.600 -0.318 0.000 2.350 284 M HA -0.174 4.308 4.480 0.004 0.000 0.190 284 M C -0.481 175.586 176.300 -0.389 0.000 0.710 284 M CA 0.712 55.792 55.300 -0.366 0.000 0.495 284 M CB -3.021 29.553 32.600 -0.044 0.000 1.136 284 M HN 0.508 nan 8.290 nan 0.000 0.901 285 S N -1.741 113.568 115.700 -0.651 0.000 2.651 285 S HA 0.812 5.284 4.470 0.004 0.000 0.279 285 S C -1.010 173.374 174.600 -0.361 0.000 1.148 285 S CA -0.939 57.085 58.200 -0.295 0.000 0.837 285 S CB 2.351 65.501 63.200 -0.084 0.000 1.138 285 S HN 0.480 nan 8.310 nan 0.000 0.478 286 W N 1.803 123.176 121.300 0.123 0.000 2.291 286 W HA 0.407 5.070 4.660 0.003 0.000 0.312 286 W C -0.678 175.866 176.519 0.042 0.000 1.061 286 W CA -0.456 57.009 57.345 0.200 0.000 1.296 286 W CB 1.459 31.166 29.460 0.411 0.000 1.223 286 W HN 0.583 nan 8.180 nan 0.000 0.421 287 T N 2.992 117.609 114.554 0.105 0.000 2.770 287 T HA 0.199 4.551 4.350 0.004 0.000 0.297 287 T C -0.064 174.537 174.700 -0.164 0.000 0.997 287 T CA -0.213 61.857 62.100 -0.049 0.000 0.949 287 T CB 0.691 69.519 68.868 -0.068 0.000 0.941 287 T HN 0.299 nan 8.240 nan 0.000 0.457 288 C N 4.127 123.236 119.300 -0.319 0.000 2.683 288 C HA 0.717 5.179 4.460 0.004 0.000 0.371 288 C C 1.709 176.491 174.990 -0.347 0.000 1.330 288 C CA -0.222 58.303 59.018 -0.822 0.000 1.664 288 C CB -1.718 25.353 27.740 -1.116 0.000 2.051 288 C HN 1.279 nan 8.230 nan 0.000 0.544 289 G N 2.580 111.353 108.800 -0.045 0.000 4.013 289 G HA2 -0.196 3.767 3.960 0.004 0.000 0.255 289 G HA3 -0.196 3.767 3.960 0.004 0.000 0.255 289 G C -0.070 174.828 174.900 -0.002 0.000 1.765 289 G CA 0.194 45.328 45.100 0.056 0.000 1.396 289 G HN 0.591 nan 8.290 nan 0.000 0.605 290 N N 0.714 119.396 118.700 -0.029 0.000 2.741 290 N HA 0.435 5.177 4.740 0.004 0.000 0.310 290 N C 0.826 176.237 175.510 -0.164 0.000 1.295 290 N CA -0.345 52.645 53.050 -0.101 0.000 0.893 290 N CB 0.773 39.179 38.487 -0.135 0.000 1.247 290 N HN 0.335 nan 8.380 nan 0.000 0.596 291 Q N -0.037 119.660 119.800 -0.172 0.000 2.170 291 Q HA -0.090 4.252 4.340 0.004 0.000 0.203 291 Q C 0.548 176.402 176.000 -0.243 0.000 0.976 291 Q CA 1.448 57.145 55.803 -0.175 0.000 0.858 291 Q CB -0.371 28.288 28.738 -0.132 0.000 0.907 291 Q HN 0.593 nan 8.270 nan 0.000 0.433 292 D N -0.407 119.772 120.400 -0.369 0.000 2.178 292 D HA -0.133 4.509 4.640 0.004 0.000 0.201 292 D C 0.501 176.534 176.300 -0.445 0.000 0.980 292 D CA 1.045 54.754 54.000 -0.484 0.000 0.842 292 D CB -0.135 40.205 40.800 -0.767 0.000 0.948 292 D HN 0.438 nan 8.370 nan 0.000 0.472 293 Y N 0.051 120.245 120.300 -0.177 0.000 2.833 293 Y HA 0.233 4.785 4.550 0.003 0.000 0.339 293 Y C 0.599 176.057 175.900 -0.735 0.000 1.032 293 Y CA -0.761 57.168 58.100 -0.285 0.000 1.450 293 Y CB 0.338 38.781 38.460 -0.028 0.000 1.296 293 Y HN -0.310 nan 8.280 nan 0.000 0.535 294 K N 1.234 121.284 120.400 -0.583 0.000 2.274 294 K HA 0.382 4.704 4.320 0.004 0.000 0.262 294 K C -1.782 174.523 176.600 -0.491 0.000 0.961 294 K CA -0.536 55.477 56.287 -0.458 0.000 0.833 294 K CB 0.865 33.246 32.500 -0.198 0.000 1.102 294 K HN 0.188 nan 8.250 nan 0.000 0.436 295 Y N 3.137 123.598 120.300 0.268 0.000 2.341 295 Y HA 0.454 5.005 4.550 0.003 0.000 0.338 295 Y C 0.158 176.290 175.900 0.386 0.000 0.965 295 Y CA -1.019 57.266 58.100 0.308 0.000 1.108 295 Y CB 1.691 40.336 38.460 0.309 0.000 1.180 295 Y HN 0.422 nan 8.280 nan 0.000 0.458 296 R N 0.631 121.376 120.500 0.409 0.000 2.960 296 R HA 0.521 4.863 4.340 0.004 0.000 0.249 296 R C 0.583 177.086 176.300 0.339 0.000 1.192 296 R CA -1.011 55.286 56.100 0.328 0.000 1.035 296 R CB 0.801 31.206 30.300 0.176 0.000 1.234 296 R HN 0.450 nan 8.270 nan 0.000 0.493 297 V N 0.784 120.862 119.914 0.273 0.000 2.324 297 V HA -0.309 3.814 4.120 0.004 0.000 0.250 297 V C 2.377 178.581 176.094 0.183 0.000 1.060 297 V CA 2.633 65.074 62.300 0.235 0.000 1.042 297 V CB -0.824 31.102 31.823 0.172 0.000 0.650 297 V HN 0.988 nan 8.190 nan 0.000 0.450 298 S N -0.129 115.662 115.700 0.151 0.000 2.383 298 S HA -0.272 4.200 4.470 0.004 0.000 0.229 298 S C 1.671 176.350 174.600 0.132 0.000 1.030 298 S CA 1.731 60.003 58.200 0.120 0.000 1.002 298 S CB -0.614 62.643 63.200 0.095 0.000 0.829 298 S HN 0.653 nan 8.310 nan 0.000 0.467 299 D N 1.365 121.869 120.400 0.174 0.000 2.144 299 D HA -0.023 4.619 4.640 0.004 0.000 0.200 299 D C 2.091 178.491 176.300 0.166 0.000 0.978 299 D CA 1.183 55.298 54.000 0.192 0.000 0.833 299 D CB -0.238 40.740 40.800 0.298 0.000 0.961 299 D HN 0.398 nan 8.370 nan 0.000 0.470 300 V N 1.490 121.506 119.914 0.170 0.000 2.548 300 V HA -0.162 3.960 4.120 0.004 0.000 0.249 300 V C 2.731 178.908 176.094 0.138 0.000 1.055 300 V CA 1.904 64.284 62.300 0.133 0.000 1.065 300 V CB -0.825 31.072 31.823 0.123 0.000 0.681 300 V HN 0.322 nan 8.190 nan 0.000 0.462 301 T N -1.832 112.796 114.554 0.124 0.000 2.951 301 T HA -0.146 4.206 4.350 0.004 0.000 0.268 301 T C 1.673 176.408 174.700 0.059 0.000 1.073 301 T CA 0.937 63.093 62.100 0.093 0.000 1.134 301 T CB -0.317 68.600 68.868 0.081 0.000 0.884 301 T HN 0.425 nan 8.240 nan 0.000 0.479 302 K N 1.139 121.580 120.400 0.068 0.000 2.504 302 K HA 0.317 4.639 4.320 0.004 0.000 0.195 302 K C 1.994 178.614 176.600 0.032 0.000 1.036 302 K CA 0.592 56.908 56.287 0.049 0.000 0.984 302 K CB -0.044 32.495 32.500 0.065 0.000 0.788 302 K HN 0.484 nan 8.250 nan 0.000 0.488 303 A N 0.065 122.906 122.820 0.035 0.000 2.308 303 A HA 0.297 4.619 4.320 0.004 0.000 0.217 303 A C 1.268 178.794 177.584 -0.097 0.000 1.216 303 A CA 0.571 52.610 52.037 0.004 0.000 0.864 303 A CB 0.159 19.193 19.000 0.056 0.000 0.902 303 A HN 0.332 nan 8.150 nan 0.000 0.499 304 G N -1.345 107.392 108.800 -0.104 0.000 2.179 304 G HA2 -0.161 3.801 3.960 0.004 0.000 0.220 304 G HA3 -0.161 3.801 3.960 0.004 0.000 0.220 304 G C 0.058 174.776 174.900 -0.303 0.000 0.990 304 G CA 0.100 45.072 45.100 -0.213 0.000 0.646 304 G HN 0.592 nan 8.290 nan 0.000 0.517 305 H N 0.841 119.890 119.070 -0.036 0.000 2.496 305 H HA 0.700 5.258 4.556 0.003 0.000 0.342 305 H C 0.731 176.055 175.328 -0.006 0.000 1.170 305 H CA 0.523 56.552 56.048 -0.032 0.000 1.274 305 H CB 1.724 31.475 29.762 -0.019 0.000 1.538 305 H HN 0.483 nan 8.280 nan 0.000 0.542 306 S N 0.500 116.282 115.700 0.136 0.000 2.747 306 S HA 0.283 4.755 4.470 0.004 0.000 0.300 306 S C 1.373 176.026 174.600 0.088 0.000 1.121 306 S CA -0.908 57.343 58.200 0.084 0.000 0.995 306 S CB 0.827 64.058 63.200 0.050 0.000 1.113 306 S HN 0.548 nan 8.310 nan 0.000 0.547 307 L N 0.512 121.777 121.223 0.071 0.000 2.265 307 L HA -0.077 4.265 4.340 0.004 0.000 0.215 307 L C 2.429 179.335 176.870 0.060 0.000 1.117 307 L CA 1.252 56.135 54.840 0.070 0.000 0.782 307 L CB -0.838 41.258 42.059 0.061 0.000 0.914 307 L HN 0.785 nan 8.230 nan 0.000 0.441 308 E N 0.070 120.301 120.200 0.051 0.000 2.267 308 E HA -0.237 4.115 4.350 0.004 0.000 0.197 308 E C 1.896 178.519 176.600 0.038 0.000 0.998 308 E CA 1.036 57.460 56.400 0.040 0.000 0.830 308 E CB 0.029 29.749 29.700 0.033 0.000 0.751 308 E HN 0.352 nan 8.360 nan 0.000 0.491 309 L N -0.268 120.982 121.223 0.045 0.000 2.433 309 L HA 0.136 4.478 4.340 0.004 0.000 0.200 309 L C 1.843 178.737 176.870 0.039 0.000 1.059 309 L CA 0.891 55.746 54.840 0.025 0.000 0.835 309 L CB 0.006 42.068 42.059 0.003 0.000 1.076 309 L HN -0.012 nan 8.230 nan 0.000 0.481 310 I N 0.112 120.724 120.570 0.069 0.000 2.179 310 I HA -0.260 3.912 4.170 0.004 0.000 0.242 310 I C 2.284 178.482 176.117 0.135 0.000 1.088 310 I CA 1.578 62.950 61.300 0.121 0.000 1.357 310 I CB -0.519 37.569 38.000 0.147 0.000 1.051 310 I HN 0.361 nan 8.210 nan 0.000 0.409 311 E N 0.856 121.117 120.200 0.101 0.000 2.051 311 E HA -0.196 4.156 4.350 0.004 0.000 0.192 311 E C -0.400 176.248 176.600 0.081 0.000 0.991 311 E CA 1.333 57.786 56.400 0.090 0.000 0.799 311 E CB -1.184 28.557 29.700 0.069 0.000 0.748 311 E HN 0.453 nan 8.360 nan 0.000 0.449 312 P HA -0.140 nan 4.420 nan 0.000 0.218 312 P C 1.516 178.873 177.300 0.096 0.000 1.149 312 P CA 0.722 63.862 63.100 0.067 0.000 0.817 312 P CB 0.036 31.761 31.700 0.042 0.000 0.785 313 L N -0.739 120.544 121.223 0.099 0.000 2.046 313 L HA -0.132 4.210 4.340 0.004 0.000 0.208 313 L C 1.992 178.959 176.870 0.162 0.000 1.077 313 L CA 1.931 56.859 54.840 0.146 0.000 0.747 313 L CB -1.185 40.975 42.059 0.167 0.000 0.896 313 L HN -0.138 nan 8.230 nan 0.000 0.432 314 I N -0.148 120.488 120.570 0.110 0.000 2.226 314 I HA -0.287 3.885 4.170 0.004 0.000 0.245 314 I C 2.507 178.570 176.117 -0.089 0.000 1.100 314 I CA 1.365 62.637 61.300 -0.046 0.000 1.374 314 I CB -1.175 36.861 38.000 0.061 0.000 1.057 314 I HN 0.416 nan 8.210 nan 0.000 0.413 315 K N 0.434 120.844 120.400 0.016 0.000 2.057 315 K HA -0.236 4.086 4.320 0.004 0.000 0.207 315 K C 2.293 178.891 176.600 -0.003 0.000 1.049 315 K CA 1.418 57.712 56.287 0.013 0.000 0.931 315 K CB -0.287 32.242 32.500 0.047 0.000 0.714 315 K HN 0.124 nan 8.250 nan 0.000 0.440 316 F N 1.855 121.748 119.950 -0.096 0.000 2.134 316 F HA -0.227 4.302 4.527 0.003 0.000 0.299 316 F C 2.244 177.944 175.800 -0.166 0.000 1.097 316 F CA 1.430 59.372 58.000 -0.096 0.000 1.264 316 F CB -0.090 38.873 39.000 -0.061 0.000 1.001 316 F HN 0.079 nan 8.300 nan 0.000 0.479 317 Q N 0.233 119.872 119.800 -0.269 0.000 2.084 317 Q HA -0.139 4.204 4.340 0.004 0.000 0.202 317 Q C 2.573 178.245 176.000 -0.547 0.000 0.978 317 Q CA 1.741 57.166 55.803 -0.630 0.000 0.844 317 Q CB -1.046 26.805 28.738 -1.478 0.000 0.898 317 Q HN 0.414 nan 8.270 nan 0.000 0.426 318 V N 0.436 120.129 119.914 -0.369 0.000 2.307 318 V HA -0.176 3.946 4.120 0.004 0.000 0.245 318 V C 2.352 178.363 176.094 -0.138 0.000 1.045 318 V CA 1.933 64.166 62.300 -0.112 0.000 1.024 318 V CB -1.237 30.577 31.823 -0.016 0.000 0.651 318 V HN 0.441 nan 8.190 nan 0.000 0.449 319 G N -0.183 108.500 108.800 -0.195 0.000 2.440 319 G HA2 -0.262 3.700 3.960 0.004 0.000 0.218 319 G HA3 -0.262 3.700 3.960 0.004 0.000 0.218 319 G C 1.576 176.327 174.900 -0.248 0.000 1.154 319 G CA 1.188 46.172 45.100 -0.193 0.000 0.767 319 G HN 0.420 nan 8.290 nan 0.000 0.552 320 L N 0.427 121.408 121.223 -0.403 0.000 2.056 320 L HA 0.108 4.450 4.340 0.004 0.000 0.207 320 L C 2.608 179.375 176.870 -0.172 0.000 1.078 320 L CA 1.686 56.312 54.840 -0.357 0.000 0.749 320 L CB -0.418 41.328 42.059 -0.521 0.000 0.901 320 L HN -0.031 nan 8.230 nan 0.000 0.433 321 K N 0.235 120.556 120.400 -0.132 0.000 2.032 321 K HA -0.185 4.137 4.320 0.004 0.000 0.209 321 K C 1.990 178.575 176.600 -0.026 0.000 1.048 321 K CA 1.542 57.810 56.287 -0.033 0.000 0.927 321 K CB -0.278 32.249 32.500 0.046 0.000 0.712 321 K HN 0.424 nan 8.250 nan 0.000 0.441 322 K N 0.784 121.158 120.400 -0.042 0.000 2.515 322 K HA -0.000 4.322 4.320 0.004 0.000 0.196 322 K C 1.915 178.498 176.600 -0.028 0.000 1.038 322 K CA 0.353 56.624 56.287 -0.027 0.000 0.967 322 K CB -0.004 32.477 32.500 -0.031 0.000 0.780 322 K HN 0.109 nan 8.250 nan 0.000 0.483 323 L N 0.325 121.520 121.223 -0.046 0.000 2.395 323 L HA -0.042 4.300 4.340 0.004 0.000 0.218 323 L C -0.220 176.649 176.870 -0.002 0.000 1.130 323 L CA 0.372 55.187 54.840 -0.042 0.000 0.826 323 L CB -0.661 41.358 42.059 -0.067 0.000 0.941 323 L HN 0.348 nan 8.230 nan 0.000 0.451 324 N N 0.444 119.155 118.700 0.019 0.000 2.725 324 N HA -0.186 4.556 4.740 0.004 0.000 0.251 324 N C -0.398 175.187 175.510 0.125 0.000 1.031 324 N CA -0.103 52.988 53.050 0.068 0.000 0.720 324 N CB -1.303 37.239 38.487 0.091 0.000 0.930 324 N HN 0.245 nan 8.380 nan 0.000 0.543 325 L N 0.769 122.042 121.223 0.083 0.000 2.485 325 L HA 0.059 4.401 4.340 0.004 0.000 0.275 325 L C 1.371 178.379 176.870 0.230 0.000 1.207 325 L CA 0.221 55.131 54.840 0.117 0.000 0.855 325 L CB 0.222 42.328 42.059 0.078 0.000 1.114 325 L HN 0.334 nan 8.230 nan 0.000 0.485 326 H N 1.162 120.309 119.070 0.127 0.000 2.603 326 H HA -0.023 4.535 4.556 0.003 0.000 0.370 326 H C 0.617 175.969 175.328 0.041 0.000 1.225 326 H CA -0.486 55.628 56.048 0.110 0.000 1.410 326 H CB 1.336 31.218 29.762 0.200 0.000 1.495 326 H HN 0.659 nan 8.280 nan 0.000 0.602 327 E N 1.346 121.635 120.200 0.148 0.000 2.153 327 E HA -0.208 4.144 4.350 0.004 0.000 0.194 327 E C 1.181 177.803 176.600 0.037 0.000 0.988 327 E CA 1.175 57.628 56.400 0.088 0.000 0.811 327 E CB 0.218 29.987 29.700 0.116 0.000 0.746 327 E HN 0.578 nan 8.360 nan 0.000 0.466 328 E N 0.746 120.924 120.200 -0.035 0.000 2.058 328 E HA -0.206 4.146 4.350 0.004 0.000 0.194 328 E C 1.876 178.315 176.600 -0.269 0.000 0.997 328 E CA 1.644 57.893 56.400 -0.252 0.000 0.801 328 E CB -0.040 29.257 29.700 -0.672 0.000 0.746 328 E HN 0.353 nan 8.360 nan 0.000 0.450 329 E N -0.831 119.247 120.200 -0.203 0.000 2.106 329 E HA -0.198 4.154 4.350 0.004 0.000 0.192 329 E C 1.935 178.518 176.600 -0.028 0.000 0.984 329 E CA 1.069 57.409 56.400 -0.100 0.000 0.806 329 E CB -0.127 29.564 29.700 -0.015 0.000 0.750 329 E HN 0.325 nan 8.360 nan 0.000 0.458 330 H N 0.564 119.573 119.070 -0.102 0.000 2.290 330 H HA -0.129 4.429 4.556 0.003 0.000 0.298 330 H C 2.070 177.290 175.328 -0.179 0.000 1.087 330 H CA 2.158 58.125 56.048 -0.135 0.000 1.291 330 H CB -0.204 29.461 29.762 -0.161 0.000 1.369 330 H HN 0.112 nan 8.280 nan 0.000 0.492 331 V N -1.200 118.592 119.914 -0.203 0.000 2.515 331 V HA -0.119 4.004 4.120 0.004 0.000 0.250 331 V C 2.468 178.540 176.094 -0.037 0.000 1.058 331 V CA 1.684 63.866 62.300 -0.196 0.000 1.064 331 V CB -0.912 30.881 31.823 -0.051 0.000 0.675 331 V HN 0.360 nan 8.190 nan 0.000 0.461 332 L N -0.729 120.459 121.223 -0.059 0.000 2.093 332 L HA -0.058 4.284 4.340 0.004 0.000 0.208 332 L C 2.544 179.401 176.870 -0.021 0.000 1.085 332 L CA 1.525 56.350 54.840 -0.024 0.000 0.755 332 L CB -0.469 41.566 42.059 -0.040 0.000 0.904 332 L HN 0.380 nan 8.230 nan 0.000 0.435 333 L N -0.442 120.742 121.223 -0.065 0.000 2.046 333 L HA -0.217 4.125 4.340 0.004 0.000 0.208 333 L C 2.429 179.255 176.870 -0.072 0.000 1.077 333 L CA 1.825 56.627 54.840 -0.064 0.000 0.747 333 L CB -0.344 41.665 42.059 -0.083 0.000 0.896 333 L HN 0.177 nan 8.230 nan 0.000 0.432 334 M N -1.262 118.252 119.600 -0.144 0.000 2.117 334 M HA -0.172 4.310 4.480 0.004 0.000 0.262 334 M C 2.272 178.614 176.300 0.070 0.000 1.065 334 M CA 1.684 56.920 55.300 -0.107 0.000 1.114 334 M CB -0.588 31.825 32.600 -0.311 0.000 1.361 334 M HN 0.431 nan 8.290 nan 0.000 0.408 335 A N 0.684 123.588 122.820 0.139 0.000 1.902 335 A HA -0.129 4.194 4.320 0.004 0.000 0.217 335 A C 2.047 179.656 177.584 0.042 0.000 1.181 335 A CA 1.423 53.520 52.037 0.099 0.000 0.623 335 A CB -0.857 18.161 19.000 0.030 0.000 0.818 335 A HN 0.454 nan 8.150 nan 0.000 0.443 336 I N -0.855 119.734 120.570 0.032 0.000 2.315 336 I HA -0.279 3.893 4.170 0.004 0.000 0.248 336 I C 2.691 178.823 176.117 0.025 0.000 1.117 336 I CA 1.129 62.447 61.300 0.031 0.000 1.404 336 I CB -0.397 37.622 38.000 0.031 0.000 1.071 336 I HN 0.586 nan 8.210 nan 0.000 0.419 337 C N 1.330 120.639 119.300 0.015 0.000 2.432 337 C HA -0.155 4.307 4.460 0.004 0.000 0.277 337 C C 2.729 177.730 174.990 0.019 0.000 1.249 337 C CA 0.858 59.880 59.018 0.007 0.000 1.725 337 C CB -0.825 26.910 27.740 -0.008 0.000 2.028 337 C HN 0.406 nan 8.230 nan 0.000 0.477 338 I N 0.986 121.573 120.570 0.030 0.000 2.202 338 I HA -0.094 4.078 4.170 0.004 0.000 0.242 338 I C 1.096 177.266 176.117 0.088 0.000 1.091 338 I CA 1.235 62.560 61.300 0.041 0.000 1.368 338 I CB -0.328 37.672 38.000 -0.000 0.000 1.058 338 I HN 0.100 nan 8.210 nan 0.000 0.410 339 V N 2.071 122.040 119.914 0.091 0.000 2.008 339 V HA 0.109 4.231 4.120 0.004 0.000 0.262 339 V C -0.037 176.096 176.094 0.065 0.000 1.580 339 V CA 0.052 62.420 62.300 0.114 0.000 1.515 339 V CB -0.876 31.018 31.823 0.119 0.000 1.474 339 V HN 0.164 nan 8.190 nan 0.000 0.504 340 S N 5.218 120.950 115.700 0.052 0.000 2.433 340 S HA 0.375 4.847 4.470 0.004 0.000 0.310 340 S C -1.257 173.356 174.600 0.023 0.000 1.097 340 S CA -0.946 57.273 58.200 0.031 0.000 1.103 340 S CB 1.951 65.163 63.200 0.021 0.000 0.992 340 S HN 0.458 nan 8.310 nan 0.000 0.469 341 P HA -0.063 nan 4.420 nan 0.000 0.223 341 P C 0.117 177.420 177.300 0.005 0.000 1.151 341 P CA 0.815 63.920 63.100 0.008 0.000 0.787 341 P CB -0.111 31.593 31.700 0.008 0.000 0.788 342 D N -0.014 120.390 120.400 0.006 0.000 3.060 342 D HA 0.062 4.704 4.640 0.004 0.000 0.245 342 D C 0.068 176.369 176.300 0.002 0.000 1.274 342 D CA -0.339 53.663 54.000 0.003 0.000 0.864 342 D CB -0.267 40.535 40.800 0.004 0.000 1.073 342 D HN -0.067 nan 8.370 nan 0.000 0.473 343 R N 1.926 122.427 120.500 0.002 0.000 2.338 343 R HA 0.378 4.720 4.340 0.004 0.000 0.317 343 R C -2.472 173.826 176.300 -0.003 0.000 0.968 343 R CA -2.102 53.998 56.100 -0.000 0.000 0.849 343 R CB 1.125 31.427 30.300 0.003 0.000 1.128 343 R HN 0.195 nan 8.270 nan 0.000 0.448 344 P HA -0.006 nan 4.420 nan 0.000 0.264 344 P C 0.594 177.889 177.300 -0.008 0.000 1.193 344 P CA 0.638 63.735 63.100 -0.005 0.000 0.763 344 P CB 0.670 32.369 31.700 -0.002 0.000 0.810 345 G N 1.656 110.450 108.800 -0.010 0.000 2.194 345 G HA2 -0.218 3.744 3.960 0.004 0.000 0.236 345 G HA3 -0.218 3.744 3.960 0.004 0.000 0.236 345 G C 0.082 174.972 174.900 -0.018 0.000 0.987 345 G CA 0.002 45.094 45.100 -0.013 0.000 0.635 345 G HN 0.724 nan 8.290 nan 0.000 0.520 346 V N -1.083 118.821 119.914 -0.017 0.000 2.740 346 V HA 0.682 4.804 4.120 0.004 0.000 0.303 346 V C 1.232 177.312 176.094 -0.024 0.000 1.054 346 V CA 0.817 63.104 62.300 -0.022 0.000 1.106 346 V CB 1.607 33.419 31.823 -0.018 0.000 0.957 346 V HN 0.175 nan 8.190 nan 0.000 0.486 347 Q N 1.478 121.260 119.800 -0.031 0.000 2.287 347 Q HA 0.146 4.488 4.340 0.004 0.000 0.201 347 Q C 0.972 176.955 176.000 -0.029 0.000 0.946 347 Q CA 1.348 57.134 55.803 -0.029 0.000 0.868 347 Q CB 0.034 28.751 28.738 -0.034 0.000 0.967 347 Q HN 0.981 nan 8.270 nan 0.000 0.516 348 D N -0.189 120.189 120.400 -0.036 0.000 2.622 348 D HA 0.312 4.955 4.640 0.004 0.000 0.262 348 D C 0.292 176.575 176.300 -0.029 0.000 1.189 348 D CA 0.034 54.014 54.000 -0.034 0.000 0.985 348 D CB 0.503 41.278 40.800 -0.043 0.000 0.994 348 D HN 0.219 nan 8.370 nan 0.000 0.513 349 A N 2.064 124.871 122.820 -0.021 0.000 1.978 349 A HA -0.085 4.237 4.320 0.004 0.000 0.220 349 A C 2.173 179.750 177.584 -0.011 0.000 1.170 349 A CA 1.731 53.760 52.037 -0.014 0.000 0.636 349 A CB -0.281 18.714 19.000 -0.009 0.000 0.810 349 A HN 0.498 nan 8.150 nan 0.000 0.448 350 A N -0.463 122.350 122.820 -0.012 0.000 1.877 350 A HA -0.044 4.278 4.320 0.004 0.000 0.216 350 A C 2.126 179.703 177.584 -0.012 0.000 1.186 350 A CA 1.762 53.793 52.037 -0.010 0.000 0.620 350 A CB -0.603 18.391 19.000 -0.010 0.000 0.822 350 A HN 0.699 nan 8.150 nan 0.000 0.443 351 L N -0.011 121.201 121.223 -0.019 0.000 2.056 351 L HA -0.066 4.277 4.340 0.004 0.000 0.207 351 L C 2.208 179.067 176.870 -0.020 0.000 1.078 351 L CA 1.647 56.473 54.840 -0.023 0.000 0.749 351 L CB -0.474 41.563 42.059 -0.037 0.000 0.901 351 L HN 0.437 nan 8.230 nan 0.000 0.433 352 I N -0.473 120.085 120.570 -0.020 0.000 2.226 352 I HA -0.294 3.878 4.170 0.004 0.000 0.245 352 I C 2.513 178.635 176.117 0.007 0.000 1.100 352 I CA 1.680 62.975 61.300 -0.008 0.000 1.374 352 I CB -0.373 37.621 38.000 -0.008 0.000 1.057 352 I HN 0.430 nan 8.210 nan 0.000 0.413 353 E N 1.231 121.434 120.200 0.005 0.000 2.150 353 E HA -0.219 4.133 4.350 0.004 0.000 0.193 353 E C 2.257 178.864 176.600 0.012 0.000 0.985 353 E CA 1.147 57.553 56.400 0.011 0.000 0.814 353 E CB 0.025 29.730 29.700 0.008 0.000 0.752 353 E HN 0.488 nan 8.360 nan 0.000 0.466 354 A N 1.001 123.824 122.820 0.005 0.000 1.898 354 A HA -0.143 4.179 4.320 0.004 0.000 0.216 354 A C 2.124 179.713 177.584 0.008 0.000 1.181 354 A CA 1.218 53.258 52.037 0.004 0.000 0.620 354 A CB -0.532 18.467 19.000 -0.002 0.000 0.819 354 A HN 0.313 nan 8.150 nan 0.000 0.442 355 I N -0.800 119.776 120.570 0.010 0.000 2.202 355 I HA -0.283 3.890 4.170 0.004 0.000 0.242 355 I C 2.811 178.943 176.117 0.026 0.000 1.091 355 I CA 1.729 63.039 61.300 0.018 0.000 1.368 355 I CB -0.397 37.618 38.000 0.025 0.000 1.058 355 I HN 0.500 nan 8.210 nan 0.000 0.410 356 Q N 0.843 120.661 119.800 0.030 0.000 2.124 356 Q HA -0.249 4.093 4.340 0.004 0.000 0.202 356 Q C 1.667 177.688 176.000 0.036 0.000 0.977 356 Q CA 1.784 57.609 55.803 0.037 0.000 0.850 356 Q CB 0.062 28.823 28.738 0.038 0.000 0.901 356 Q HN 0.433 nan 8.270 nan 0.000 0.429 357 D N -0.072 120.345 120.400 0.029 0.000 2.144 357 D HA -0.171 4.472 4.640 0.004 0.000 0.199 357 D C 1.827 178.139 176.300 0.019 0.000 0.984 357 D CA 0.967 54.983 54.000 0.026 0.000 0.834 357 D CB -0.189 40.622 40.800 0.017 0.000 0.955 357 D HN 0.246 nan 8.370 nan 0.000 0.465 358 R N 0.285 120.794 120.500 0.015 0.000 2.081 358 R HA -0.057 4.285 4.340 0.004 0.000 0.235 358 R C 2.336 178.644 176.300 0.014 0.000 1.131 358 R CA 0.771 56.877 56.100 0.010 0.000 0.960 358 R CB -0.191 30.113 30.300 0.008 0.000 0.856 358 R HN 0.176 nan 8.270 nan 0.000 0.436 359 L N -0.168 121.068 121.223 0.021 0.000 2.056 359 L HA -0.104 4.239 4.340 0.004 0.000 0.207 359 L C 2.485 179.380 176.870 0.040 0.000 1.078 359 L CA 1.221 56.075 54.840 0.024 0.000 0.749 359 L CB -0.347 41.727 42.059 0.025 0.000 0.901 359 L HN 0.177 nan 8.230 nan 0.000 0.433 360 S N 0.026 115.760 115.700 0.056 0.000 2.368 360 S HA -0.129 4.344 4.470 0.004 0.000 0.225 360 S C 1.743 176.351 174.600 0.013 0.000 1.030 360 S CA 1.171 59.427 58.200 0.093 0.000 0.999 360 S CB -0.322 62.955 63.200 0.127 0.000 0.844 360 S HN 0.435 nan 8.310 nan 0.000 0.459 361 N N 1.152 119.846 118.700 -0.011 0.000 2.188 361 N HA -0.044 4.698 4.740 0.004 0.000 0.184 361 N C 1.736 177.227 175.510 -0.033 0.000 1.018 361 N CA 1.271 54.292 53.050 -0.049 0.000 0.858 361 N CB -0.779 37.691 38.487 -0.029 0.000 0.989 361 N HN 0.340 nan 8.380 nan 0.000 0.426 362 T N 1.775 116.331 114.554 0.004 0.000 2.777 362 T HA -0.083 4.270 4.350 0.004 0.000 0.266 362 T C 1.974 176.710 174.700 0.059 0.000 1.040 362 T CA 0.552 62.670 62.100 0.031 0.000 1.141 362 T CB -0.284 68.602 68.868 0.030 0.000 0.868 362 T HN 0.087 nan 8.240 nan 0.000 0.444 363 L N 1.222 122.475 121.223 0.050 0.000 2.017 363 L HA -0.055 4.288 4.340 0.004 0.000 0.208 363 L C 2.435 179.339 176.870 0.056 0.000 1.073 363 L CA 1.772 56.664 54.840 0.088 0.000 0.745 363 L CB -0.805 41.333 42.059 0.131 0.000 0.894 363 L HN 0.226 nan 8.230 nan 0.000 0.432 364 Q N -1.160 118.566 119.800 -0.124 0.000 2.135 364 Q HA -0.194 4.148 4.340 0.004 0.000 0.204 364 Q C 1.968 177.884 176.000 -0.140 0.000 0.981 364 Q CA 2.269 57.883 55.803 -0.314 0.000 0.856 364 Q CB -0.257 28.158 28.738 -0.538 0.000 0.902 364 Q HN 0.584 nan 8.270 nan 0.000 0.425 365 T N -0.030 114.488 114.554 -0.060 0.000 2.777 365 T HA -0.172 4.180 4.350 0.004 0.000 0.266 365 T C 1.432 176.148 174.700 0.027 0.000 1.040 365 T CA 1.165 63.252 62.100 -0.022 0.000 1.141 365 T CB -0.431 68.436 68.868 -0.001 0.000 0.868 365 T HN 0.364 nan 8.240 nan 0.000 0.444 366 Y N 1.737 122.029 120.300 -0.014 0.000 2.145 366 Y HA -0.103 4.449 4.550 0.004 0.000 0.286 366 Y C 2.031 177.957 175.900 0.043 0.000 1.145 366 Y CA 0.990 59.103 58.100 0.022 0.000 1.148 366 Y CB -0.506 37.977 38.460 0.039 0.000 0.981 366 Y HN 0.147 nan 8.280 nan 0.000 0.507 367 I N 0.059 120.765 120.570 0.228 0.000 2.208 367 I HA -0.354 3.818 4.170 0.004 0.000 0.245 367 I C 2.528 178.696 176.117 0.086 0.000 1.097 367 I CA 1.573 62.996 61.300 0.205 0.000 1.363 367 I CB -0.423 37.654 38.000 0.130 0.000 1.051 367 I HN 0.229 nan 8.210 nan 0.000 0.413 368 R N 0.440 120.939 120.500 -0.000 0.000 2.081 368 R HA -0.169 4.173 4.340 0.004 0.000 0.235 368 R C 2.318 178.602 176.300 -0.027 0.000 1.131 368 R CA 1.902 57.998 56.100 -0.006 0.000 0.960 368 R CB -0.528 29.748 30.300 -0.041 0.000 0.856 368 R HN 0.561 nan 8.270 nan 0.000 0.436 369 C N -1.176 118.070 119.300 -0.091 0.000 2.626 369 C HA 0.357 4.819 4.460 0.004 0.000 0.266 369 C C 1.744 176.622 174.990 -0.187 0.000 1.317 369 C CA -0.496 58.453 59.018 -0.115 0.000 1.716 369 C CB -0.409 27.265 27.740 -0.109 0.000 1.819 369 C HN 0.159 nan 8.230 nan 0.000 0.578 370 R N -0.509 119.831 120.500 -0.266 0.000 2.344 370 R HA 0.294 4.636 4.340 0.004 0.000 0.209 370 R C -0.063 175.989 176.300 -0.413 0.000 0.886 370 R CA 0.390 56.267 56.100 -0.372 0.000 1.040 370 R CB -0.176 29.737 30.300 -0.646 0.000 1.114 370 R HN 0.625 nan 8.270 nan 0.000 0.547 371 H N 0.232 119.257 119.070 -0.074 0.000 2.840 371 H HA 0.302 4.860 4.556 0.003 0.000 0.340 371 H C -2.516 172.814 175.328 0.003 0.000 1.004 371 H CA -2.145 53.891 56.048 -0.019 0.000 1.288 371 H CB 2.328 32.079 29.762 -0.018 0.000 1.607 371 H HN -0.072 nan 8.280 nan 0.000 0.522 372 P HA 0.161 nan 4.420 nan 0.000 0.275 372 P C -2.594 174.767 177.300 0.102 0.000 1.228 372 P CA -1.357 61.791 63.100 0.081 0.000 0.786 372 P CB 0.785 32.514 31.700 0.049 0.000 0.927 376 S N 1.168 116.946 115.700 0.130 0.000 2.356 376 S HA -0.173 4.299 4.470 0.004 0.000 0.223 376 S C 1.827 176.494 174.600 0.112 0.000 1.032 376 S CA 1.799 60.065 58.200 0.110 0.000 1.005 376 S CB -0.343 62.955 63.200 0.163 0.000 0.867 376 S HN 0.570 nan 8.310 nan 0.000 0.449 377 H N 1.710 120.798 119.070 0.029 0.000 2.389 377 H HA 0.256 4.814 4.556 0.004 0.000 0.299 377 H C 2.031 177.397 175.328 0.064 0.000 1.081 377 H CA 1.346 57.428 56.048 0.056 0.000 1.345 377 H CB -0.477 29.308 29.762 0.038 0.000 1.393 377 H HN 0.290 nan 8.280 nan 0.000 0.520 378 L N -0.513 120.803 121.223 0.155 0.000 2.093 378 L HA -0.122 4.220 4.340 0.004 0.000 0.208 378 L C 2.213 179.100 176.870 0.029 0.000 1.085 378 L CA 0.530 55.413 54.840 0.073 0.000 0.755 378 L CB -0.306 41.777 42.059 0.040 0.000 0.904 378 L HN 0.235 nan 8.230 nan 0.000 0.435 379 L N -0.775 120.449 121.223 0.003 0.000 2.017 379 L HA -0.261 4.081 4.340 0.004 0.000 0.208 379 L C 2.504 179.371 176.870 -0.004 0.000 1.073 379 L CA 1.822 56.630 54.840 -0.053 0.000 0.745 379 L CB -0.826 41.127 42.059 -0.177 0.000 0.894 379 L HN 0.154 nan 8.230 nan 0.000 0.432 380 Y N 0.357 120.614 120.300 -0.072 0.000 2.165 380 Y HA -0.222 4.330 4.550 0.003 0.000 0.286 380 Y C 2.387 178.266 175.900 -0.034 0.000 1.155 380 Y CA 1.819 59.885 58.100 -0.056 0.000 1.164 380 Y CB -0.690 37.727 38.460 -0.072 0.000 0.978 380 Y HN 0.271 nan 8.280 nan 0.000 0.513 381 A N 0.294 123.092 122.820 -0.037 0.000 1.902 381 A HA -0.204 4.118 4.320 0.004 0.000 0.217 381 A C 2.240 179.746 177.584 -0.128 0.000 1.181 381 A CA 1.982 53.960 52.037 -0.097 0.000 0.623 381 A CB -0.558 18.451 19.000 0.015 0.000 0.818 381 A HN 0.522 nan 8.150 nan 0.000 0.443 382 K N -1.020 119.327 120.400 -0.088 0.000 2.097 382 K HA -0.022 4.300 4.320 0.004 0.000 0.205 382 K C 2.054 178.589 176.600 -0.109 0.000 1.050 382 K CA 1.497 57.735 56.287 -0.082 0.000 0.938 382 K CB -0.249 32.212 32.500 -0.065 0.000 0.718 382 K HN 0.517 nan 8.250 nan 0.000 0.442 383 M N 0.444 119.955 119.600 -0.148 0.000 2.132 383 M HA -0.122 4.360 4.480 0.004 0.000 0.263 383 M C 1.951 178.146 176.300 -0.175 0.000 1.065 383 M CA 1.132 56.343 55.300 -0.147 0.000 1.122 383 M CB -0.140 32.375 32.600 -0.142 0.000 1.365 383 M HN 0.062 nan 8.290 nan 0.000 0.411 384 I N 0.260 120.649 120.570 -0.301 0.000 2.315 384 I HA -0.241 3.931 4.170 0.004 0.000 0.248 384 I C 2.428 178.471 176.117 -0.123 0.000 1.117 384 I CA 1.479 62.621 61.300 -0.264 0.000 1.404 384 I CB -1.315 36.458 38.000 -0.379 0.000 1.071 384 I HN 0.354 nan 8.210 nan 0.000 0.419 385 Q N 1.548 121.290 119.800 -0.098 0.000 2.170 385 Q HA -0.174 4.168 4.340 0.004 0.000 0.203 385 Q C 2.016 178.029 176.000 0.021 0.000 0.976 385 Q CA 1.557 57.339 55.803 -0.035 0.000 0.858 385 Q CB -0.031 28.689 28.738 -0.029 0.000 0.907 385 Q HN 0.201 nan 8.270 nan 0.000 0.433 386 K N 0.100 120.521 120.400 0.035 0.000 2.097 386 K HA -0.056 4.266 4.320 0.004 0.000 0.206 386 K C 2.029 178.741 176.600 0.186 0.000 1.049 386 K CA 0.952 57.349 56.287 0.182 0.000 0.933 386 K CB -0.417 32.153 32.500 0.117 0.000 0.717 386 K HN 0.338 nan 8.250 nan 0.000 0.442 387 L N 0.367 121.626 121.223 0.060 0.000 2.141 387 L HA -0.130 4.213 4.340 0.004 0.000 0.209 387 L C 2.491 179.362 176.870 0.002 0.000 1.094 387 L CA 1.094 55.947 54.840 0.021 0.000 0.763 387 L CB -0.599 41.452 42.059 -0.015 0.000 0.908 387 L HN 0.085 nan 8.230 nan 0.000 0.437 388 A N -0.088 122.735 122.820 0.006 0.000 1.897 388 A HA -0.189 4.133 4.320 0.004 0.000 0.215 388 A C 1.887 179.468 177.584 -0.005 0.000 1.181 388 A CA 1.645 53.680 52.037 -0.003 0.000 0.620 388 A CB -0.406 18.593 19.000 -0.001 0.000 0.821 388 A HN 0.315 nan 8.150 nan 0.000 0.443 389 D N 0.274 120.691 120.400 0.029 0.000 2.149 389 D HA -0.132 4.510 4.640 0.004 0.000 0.198 389 D C 1.866 178.085 176.300 -0.135 0.000 0.990 389 D CA 0.974 54.982 54.000 0.014 0.000 0.839 389 D CB -0.379 40.531 40.800 0.183 0.000 0.948 389 D HN 0.447 nan 8.370 nan 0.000 0.460 390 L N 0.481 121.591 121.223 -0.189 0.000 2.131 390 L HA -0.140 4.202 4.340 0.004 0.000 0.210 390 L C 2.487 179.258 176.870 -0.165 0.000 1.092 390 L CA 0.826 55.489 54.840 -0.295 0.000 0.759 390 L CB -0.159 41.766 42.059 -0.223 0.000 0.903 390 L HN -0.059 nan 8.230 nan 0.000 0.435 391 R N -0.358 120.087 120.500 -0.091 0.000 2.081 391 R HA -0.084 4.259 4.340 0.004 0.000 0.235 391 R C 2.396 178.666 176.300 -0.051 0.000 1.131 391 R CA 1.396 57.463 56.100 -0.055 0.000 0.960 391 R CB -1.008 29.274 30.300 -0.031 0.000 0.856 391 R HN 0.310 nan 8.270 nan 0.000 0.436 392 S N 1.354 117.020 115.700 -0.056 0.000 2.368 392 S HA 0.001 4.473 4.470 0.004 0.000 0.224 392 S C 2.131 176.698 174.600 -0.055 0.000 1.029 392 S CA 0.770 58.945 58.200 -0.042 0.000 0.988 392 S CB -0.163 63.018 63.200 -0.031 0.000 0.838 392 S HN 0.183 nan 8.310 nan 0.000 0.462 393 L N 1.896 123.054 121.223 -0.107 0.000 2.093 393 L HA -0.113 4.229 4.340 0.004 0.000 0.208 393 L C 2.540 179.366 176.870 -0.072 0.000 1.085 393 L CA 0.856 55.623 54.840 -0.121 0.000 0.755 393 L CB -0.591 41.319 42.059 -0.249 0.000 0.904 393 L HN 0.303 nan 8.230 nan 0.000 0.435 394 N N 0.159 118.816 118.700 -0.072 0.000 2.084 394 N HA -0.208 4.534 4.740 0.004 0.000 0.190 394 N C 1.750 177.285 175.510 0.041 0.000 1.030 394 N CA 1.426 54.468 53.050 -0.013 0.000 0.849 394 N CB 0.057 38.531 38.487 -0.022 0.000 1.012 394 N HN 0.244 nan 8.380 nan 0.000 0.423 395 E N 0.658 120.866 120.200 0.014 0.000 2.051 395 E HA -0.192 4.160 4.350 0.004 0.000 0.192 395 E C 1.760 178.372 176.600 0.020 0.000 0.991 395 E CA 0.919 57.331 56.400 0.019 0.000 0.799 395 E CB -0.342 29.362 29.700 0.006 0.000 0.748 395 E HN 0.465 nan 8.360 nan 0.000 0.449 396 E N 0.580 120.788 120.200 0.012 0.000 2.077 396 E HA -0.198 4.154 4.350 0.004 0.000 0.193 396 E C 2.081 178.688 176.600 0.011 0.000 0.989 396 E CA 1.309 57.715 56.400 0.009 0.000 0.800 396 E CB -0.376 29.327 29.700 0.004 0.000 0.746 396 E HN 0.374 nan 8.360 nan 0.000 0.452 397 H N -0.474 118.558 119.070 -0.064 0.000 2.353 397 H HA -0.079 4.479 4.556 0.003 0.000 0.300 397 H C 2.045 177.361 175.328 -0.019 0.000 1.090 397 H CA 1.767 57.760 56.048 -0.091 0.000 1.327 397 H CB -0.197 29.448 29.762 -0.194 0.000 1.383 397 H HN 0.270 nan 8.280 nan 0.000 0.508 398 S N 0.060 115.737 115.700 -0.040 0.000 2.370 398 S HA -0.126 4.346 4.470 0.004 0.000 0.226 398 S C 2.118 176.689 174.600 -0.047 0.000 1.033 398 S CA 1.475 59.660 58.200 -0.024 0.000 1.011 398 S CB -0.058 63.181 63.200 0.065 0.000 0.852 398 S HN 0.485 nan 8.310 nan 0.000 0.457 399 K N 0.462 120.837 120.400 -0.041 0.000 2.032 399 K HA -0.116 4.206 4.320 0.004 0.000 0.209 399 K C 2.576 179.121 176.600 -0.091 0.000 1.048 399 K CA 1.703 57.963 56.287 -0.045 0.000 0.927 399 K CB -0.264 32.224 32.500 -0.020 0.000 0.712 399 K HN 0.501 nan 8.250 nan 0.000 0.441 400 Q N -0.443 119.301 119.800 -0.093 0.000 2.119 400 Q HA -0.186 4.156 4.340 0.004 0.000 0.201 400 Q C 1.976 177.844 176.000 -0.220 0.000 0.972 400 Q CA 1.365 57.105 55.803 -0.106 0.000 0.847 400 Q CB -0.157 28.614 28.738 0.056 0.000 0.903 400 Q HN 0.380 nan 8.270 nan 0.000 0.433 401 Y N 1.510 121.578 120.300 -0.386 0.000 2.181 401 Y HA -0.248 4.304 4.550 0.003 0.000 0.288 401 Y C 2.451 178.135 175.900 -0.360 0.000 1.146 401 Y CA 1.695 59.548 58.100 -0.412 0.000 1.164 401 Y CB -0.045 38.118 38.460 -0.495 0.000 0.982 401 Y HN -0.073 nan 8.280 nan 0.000 0.515 402 R N -0.299 120.045 120.500 -0.260 0.000 2.083 402 R HA -0.247 4.095 4.340 0.004 0.000 0.237 402 R C 2.624 178.356 176.300 -0.947 0.000 1.137 402 R CA 1.935 57.747 56.100 -0.479 0.000 0.951 402 R CB -1.276 28.843 30.300 -0.301 0.000 0.851 402 R HN 0.609 nan 8.270 nan 0.000 0.434 403 C N 0.563 119.474 119.300 -0.648 0.000 2.413 403 C HA -0.104 4.358 4.460 0.004 0.000 0.276 403 C C 2.598 177.304 174.990 -0.473 0.000 1.236 403 C CA 0.896 59.596 59.018 -0.529 0.000 1.735 403 C CB -1.212 26.403 27.740 -0.208 0.000 2.031 403 C HN 0.670 nan 8.230 nan 0.000 0.474 404 L N 2.360 123.293 121.223 -0.484 0.000 2.042 404 L HA -0.087 4.255 4.340 0.004 0.000 0.210 404 L C 2.890 179.493 176.870 -0.445 0.000 1.076 404 L CA 2.879 57.451 54.840 -0.446 0.000 0.749 404 L CB -0.872 40.856 42.059 -0.552 0.000 0.893 404 L HN 0.646 nan 8.230 nan 0.000 0.432 405 S N -1.553 113.764 115.700 -0.639 0.000 2.442 405 S HA -0.193 4.279 4.470 0.004 0.000 0.236 405 S C 2.009 176.516 174.600 -0.154 0.000 1.007 405 S CA 1.125 59.044 58.200 -0.469 0.000 0.965 405 S CB -1.226 61.661 63.200 -0.521 0.000 0.773 405 S HN 0.544 nan 8.310 nan 0.000 0.504 406 F N 0.941 120.797 119.950 -0.158 0.000 2.407 406 F HA 0.146 4.675 4.527 0.003 0.000 0.299 406 F C 1.632 177.377 175.800 -0.091 0.000 1.097 406 F CA -0.128 57.811 58.000 -0.102 0.000 1.422 406 F CB -0.114 38.834 39.000 -0.086 0.000 1.067 406 F HN 0.271 nan 8.300 nan 0.000 0.539 407 Q N 2.309 122.145 119.800 0.061 0.000 2.271 407 Q HA 0.142 4.484 4.340 0.004 0.000 0.273 407 Q C -2.424 173.576 176.000 -0.001 0.000 1.051 407 Q CA -1.999 53.809 55.803 0.009 0.000 0.901 407 Q CB 0.535 29.247 28.738 -0.044 0.000 1.174 407 Q HN -0.101 nan 8.270 nan 0.000 0.385 408 P HA -0.071 nan 4.420 nan 0.000 0.264 408 P C -0.663 176.632 177.300 -0.008 0.000 1.183 408 P CA 0.525 63.625 63.100 0.001 0.000 0.763 408 P CB 0.566 32.265 31.700 -0.002 0.000 0.807 409 E N -0.849 119.347 120.200 -0.006 0.000 3.801 409 E HA -0.268 4.084 4.350 0.004 0.000 0.319 409 E C 1.110 177.701 176.600 -0.015 0.000 0.784 409 E CA 0.751 57.147 56.400 -0.007 0.000 1.183 409 E CB -2.209 27.488 29.700 -0.005 0.000 1.601 409 E HN 0.602 nan 8.360 nan 0.000 0.441 410 C N 1.235 120.517 119.300 -0.029 0.000 2.425 410 C HA -0.143 4.319 4.460 0.004 0.000 0.277 410 C C 3.077 178.044 174.990 -0.037 0.000 1.280 410 C CA 1.806 60.792 59.018 -0.052 0.000 1.744 410 C CB -1.131 26.550 27.740 -0.099 0.000 1.989 410 C HN 0.705 nan 8.230 nan 0.000 0.491 411 S N 0.770 116.458 115.700 -0.020 0.000 2.387 411 S HA -0.236 4.236 4.470 0.004 0.000 0.230 411 S C 1.782 176.388 174.600 0.010 0.000 1.035 411 S CA 2.124 60.326 58.200 0.004 0.000 1.014 411 S CB -0.725 62.484 63.200 0.015 0.000 0.836 411 S HN 0.717 nan 8.310 nan 0.000 0.466 412 M N 0.803 120.405 119.600 0.004 0.000 2.394 412 M HA 0.066 4.548 4.480 0.004 0.000 0.264 412 M C 1.944 178.248 176.300 0.007 0.000 1.073 412 M CA 1.110 56.414 55.300 0.008 0.000 1.111 412 M CB -0.325 32.279 32.600 0.007 0.000 1.401 412 M HN 0.330 nan 8.290 nan 0.000 0.448 413 K N 0.021 120.420 120.400 -0.001 0.000 2.400 413 K HA 0.194 4.516 4.320 0.004 0.000 0.194 413 K C 0.840 177.439 176.600 -0.003 0.000 1.033 413 K CA 0.240 56.525 56.287 -0.003 0.000 1.021 413 K CB 0.378 32.870 32.500 -0.013 0.000 0.808 413 K HN 0.286 nan 8.250 nan 0.000 0.505 414 L N -0.196 121.032 121.223 0.009 0.000 2.994 414 L HA 0.314 4.656 4.340 0.004 0.000 0.198 414 L C 0.724 177.607 176.870 0.021 0.000 1.530 414 L CA -0.723 54.135 54.840 0.029 0.000 1.565 414 L CB 0.739 42.845 42.059 0.078 0.000 2.470 414 L HN 0.014 nan 8.230 nan 0.000 0.564 415 T N -5.014 109.562 114.554 0.037 0.000 2.864 415 T HA 0.381 4.733 4.350 0.004 0.000 0.299 415 T C -2.486 172.234 174.700 0.033 0.000 1.166 415 T CA -1.589 60.522 62.100 0.020 0.000 1.007 415 T CB 1.809 70.673 68.868 -0.006 0.000 1.219 415 T HN 0.112 nan 8.240 nan 0.000 0.506 416 P HA -0.046 nan 4.420 nan 0.000 0.215 416 P C 1.690 178.994 177.300 0.007 0.000 1.153 416 P CA 0.389 63.499 63.100 0.017 0.000 0.853 416 P CB 0.018 31.723 31.700 0.008 0.000 0.788 417 L N -0.613 120.605 121.223 -0.008 0.000 2.017 417 L HA -0.122 4.220 4.340 0.004 0.000 0.208 417 L C 2.164 179.008 176.870 -0.044 0.000 1.073 417 L CA 1.849 56.667 54.840 -0.037 0.000 0.745 417 L CB -1.207 40.825 42.059 -0.046 0.000 0.894 417 L HN -0.189 nan 8.230 nan 0.000 0.432 418 V N -0.316 119.609 119.914 0.019 0.000 2.295 418 V HA -0.315 3.807 4.120 0.004 0.000 0.246 418 V C 2.616 178.795 176.094 0.142 0.000 1.049 418 V CA 2.038 64.410 62.300 0.120 0.000 1.024 418 V CB -0.551 31.390 31.823 0.197 0.000 0.648 418 V HN 0.442 nan 8.190 nan 0.000 0.447 419 L N -0.192 121.113 121.223 0.136 0.000 2.042 419 L HA -0.241 4.101 4.340 0.004 0.000 0.210 419 L C 2.652 179.564 176.870 0.070 0.000 1.076 419 L CA 2.197 57.136 54.840 0.163 0.000 0.749 419 L CB -0.567 41.562 42.059 0.116 0.000 0.893 419 L HN 0.456 nan 8.230 nan 0.000 0.432 420 E N 0.052 120.249 120.200 -0.005 0.000 2.046 420 E HA -0.172 4.180 4.350 0.004 0.000 0.190 420 E C 2.255 178.771 176.600 -0.141 0.000 0.982 420 E CA 1.387 57.757 56.400 -0.051 0.000 0.800 420 E CB 0.144 29.811 29.700 -0.055 0.000 0.756 420 E HN 0.256 nan 8.360 nan 0.000 0.449 421 V N 0.397 120.153 119.914 -0.264 0.000 2.287 421 V HA -0.242 3.880 4.120 0.004 0.000 0.248 421 V C 1.910 177.621 176.094 -0.639 0.000 1.053 421 V CA 1.868 63.859 62.300 -0.516 0.000 1.027 421 V CB -0.513 30.827 31.823 -0.804 0.000 0.646 421 V HN 0.289 nan 8.190 nan 0.000 0.447 422 F N 0.040 119.820 119.950 -0.283 0.000 2.749 422 F HA 0.405 4.933 4.527 0.003 0.000 0.300 422 F C 1.673 177.261 175.800 -0.353 0.000 1.103 422 F CA 0.156 57.853 58.000 -0.505 0.000 1.342 422 F CB -0.429 37.861 39.000 -1.184 0.000 1.098 422 F HN 0.177 nan 8.300 nan 0.000 0.586 423 G N 0.000 108.799 108.800 -0.002 0.000 5.446 423 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 423 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 423 G CA 0.000 45.175 45.100 0.124 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925