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 2qp9_1_X DATA FIRST_RESID 129 DATA SEQUENCE NVKWEDVAGL EGAKEALKEA VILPVKFPHL FKGNRKPTSG ILLYGPPGTG DATA SEQUENCE KSYLAKAVAT EANSTFFSVS SSDLVSKWXX XSEKLVKQLF AMARENKPSI DATA SEQUENCE IFIDQVDALT GXXXXXXSEA SRRIKTELLV QMNGVGXXXQ GVLVLGATNI DATA SEQUENCE PWQLDSAIRR RFERRIYIPL PDLAARTTMF EINVGDTPSV LTKEDYRTLG DATA SEQUENCE AMTEGYSGSD IAVVVKDALM QPIRKIQSAT HFKDVSTXXX XXRKLTPSSP DATA SEQUENCE GDDGAIEMSW TDIEADELKE PDLTIKDFLK AIKSTRPTVN EDDLLKQEQF DATA SEQUENCE TRDFG 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 129 N HA 0.000 nan 4.740 nan 0.000 0.220 129 N C 0.000 175.387 175.510 -0.205 0.000 1.280 129 N CA 0.000 52.890 53.050 -0.267 0.000 0.885 129 N CB 0.000 38.405 38.487 -0.137 0.000 1.341 130 V N -0.446 119.333 119.914 -0.225 0.000 2.901 130 V HA 0.711 4.831 4.120 -0.000 0.000 0.307 130 V C 0.932 176.985 176.094 -0.068 0.000 1.084 130 V CA 0.829 63.049 62.300 -0.133 0.000 1.184 130 V CB -0.006 31.752 31.823 -0.108 0.000 0.941 130 V HN 1.464 nan 8.190 nan 0.000 0.493 131 K N 4.220 124.593 120.400 -0.046 0.000 2.156 131 K HA 0.448 4.768 4.320 -0.000 0.000 0.254 131 K C 0.635 177.269 176.600 0.057 0.000 0.950 131 K CA -0.154 56.139 56.287 0.009 0.000 0.849 131 K CB 1.117 33.614 32.500 -0.005 0.000 1.100 131 K HN 1.083 nan 8.250 nan 0.000 0.434 132 W N 1.670 122.932 121.300 -0.063 0.000 2.355 132 W HA -0.235 4.425 4.660 -0.000 0.000 0.309 132 W C 1.804 178.301 176.519 -0.037 0.000 1.206 132 W CA 2.915 60.231 57.345 -0.048 0.000 1.284 132 W CB -0.156 29.281 29.460 -0.038 0.000 1.145 132 W HN 0.913 nan 8.180 nan 0.000 0.502 133 E N 0.711 120.936 120.200 0.041 0.000 2.333 133 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 133 E C 1.328 177.843 176.600 -0.141 0.000 1.007 133 E CA 1.769 58.129 56.400 -0.067 0.000 0.845 133 E CB -0.782 28.935 29.700 0.029 0.000 0.766 133 E HN 0.311 nan 8.360 nan 0.000 0.507 134 D N -0.625 119.696 120.400 -0.132 0.000 2.271 134 D HA 0.048 4.688 4.640 -0.000 0.000 0.206 134 D C 0.583 176.766 176.300 -0.194 0.000 0.967 134 D CA 0.137 54.053 54.000 -0.139 0.000 0.867 134 D CB 0.129 40.867 40.800 -0.103 0.000 0.960 134 D HN 0.302 nan 8.370 nan 0.000 0.509 135 V N 1.860 121.605 119.914 -0.282 0.000 2.617 135 V HA 0.135 4.255 4.120 -0.000 0.000 0.304 135 V C 0.824 176.712 176.094 -0.342 0.000 1.040 135 V CA -0.339 61.760 62.300 -0.334 0.000 1.149 135 V CB 0.763 32.291 31.823 -0.491 0.000 0.914 135 V HN 0.101 nan 8.190 nan 0.000 0.487 136 A N 4.536 127.215 122.820 -0.235 0.000 2.313 136 A HA 0.566 4.886 4.320 -0.000 0.000 0.261 136 A C 1.653 179.123 177.584 -0.190 0.000 1.090 136 A CA 0.182 52.109 52.037 -0.183 0.000 0.807 136 A CB 0.230 19.157 19.000 -0.121 0.000 1.055 136 A HN 1.096 nan 8.150 nan 0.000 0.492 137 G N -0.754 107.964 108.800 -0.137 0.000 2.462 137 G HA2 0.020 3.980 3.960 -0.000 0.000 0.220 137 G HA3 0.020 3.980 3.960 -0.000 0.000 0.220 137 G C 0.698 175.551 174.900 -0.078 0.000 1.121 137 G CA 0.820 45.858 45.100 -0.103 0.000 0.758 137 G HN 1.171 nan 8.290 nan 0.000 0.559 138 L N -1.119 120.057 121.223 -0.078 0.000 3.660 138 L HA -0.224 4.116 4.340 -0.000 0.000 0.440 138 L C 1.178 178.029 176.870 -0.033 0.000 1.262 138 L CA 0.549 55.346 54.840 -0.071 0.000 0.837 138 L CB -2.473 39.529 42.059 -0.094 0.000 1.689 138 L HN 0.733 nan 8.230 nan 0.000 0.890 139 E N -2.089 118.107 120.200 -0.007 0.000 2.494 139 E HA -0.043 4.306 4.350 -0.000 0.000 0.249 139 E C 1.988 178.616 176.600 0.047 0.000 1.184 139 E CA 1.834 58.253 56.400 0.031 0.000 0.727 139 E CB -1.998 27.742 29.700 0.066 0.000 1.281 139 E HN 1.984 nan 8.360 nan 0.000 0.405 140 G N -2.772 106.046 108.800 0.030 0.000 2.352 140 G HA2 0.175 4.135 3.960 -0.000 0.000 0.204 140 G HA3 0.175 4.135 3.960 -0.000 0.000 0.204 140 G C 1.632 176.562 174.900 0.051 0.000 1.004 140 G CA 1.275 46.403 45.100 0.047 0.000 0.648 140 G HN 1.988 nan 8.290 nan 0.000 0.491 141 A N 0.725 123.565 122.820 0.032 0.000 1.933 141 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 141 A C 2.035 179.660 177.584 0.067 0.000 1.175 141 A CA 2.535 54.596 52.037 0.040 0.000 0.628 141 A CB -0.456 18.536 19.000 -0.013 0.000 0.814 141 A HN 0.513 nan 8.150 nan 0.000 0.444 142 K N -0.506 119.904 120.400 0.018 0.000 2.032 142 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 142 K C 1.875 178.578 176.600 0.171 0.000 1.048 142 K CA 1.576 57.875 56.287 0.019 0.000 0.927 142 K CB -0.125 32.262 32.500 -0.189 0.000 0.712 142 K HN 0.424 nan 8.250 nan 0.000 0.441 143 E N 0.071 120.340 120.200 0.115 0.000 2.150 143 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 143 E C 1.888 178.580 176.600 0.154 0.000 0.985 143 E CA 0.988 57.472 56.400 0.141 0.000 0.814 143 E CB -0.115 29.641 29.700 0.093 0.000 0.752 143 E HN 0.393 nan 8.360 nan 0.000 0.466 144 A N 1.223 124.126 122.820 0.139 0.000 1.877 144 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 144 A C 2.361 180.043 177.584 0.163 0.000 1.186 144 A CA 1.077 53.199 52.037 0.141 0.000 0.620 144 A CB -0.719 18.359 19.000 0.130 0.000 0.822 144 A HN 0.175 nan 8.150 nan 0.000 0.443 145 L N -0.614 120.729 121.223 0.200 0.000 2.141 145 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 145 L C 2.567 179.545 176.870 0.181 0.000 1.094 145 L CA 1.395 56.362 54.840 0.212 0.000 0.763 145 L CB -0.372 41.866 42.059 0.299 0.000 0.908 145 L HN 0.343 nan 8.230 nan 0.000 0.437 146 K N 0.051 120.598 120.400 0.244 0.000 2.009 146 K HA -0.270 4.050 4.320 -0.000 0.000 0.210 146 K C 2.076 178.763 176.600 0.146 0.000 1.049 146 K CA 1.926 58.323 56.287 0.184 0.000 0.929 146 K CB -0.178 32.472 32.500 0.249 0.000 0.714 146 K HN 0.300 nan 8.250 nan 0.000 0.440 147 E N 0.009 120.300 120.200 0.152 0.000 2.153 147 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 147 E C 1.671 178.355 176.600 0.141 0.000 0.988 147 E CA 1.070 57.559 56.400 0.148 0.000 0.811 147 E CB 0.091 29.872 29.700 0.135 0.000 0.746 147 E HN 0.340 nan 8.360 nan 0.000 0.466 148 A N -0.426 122.466 122.820 0.121 0.000 1.973 148 A HA 0.096 4.416 4.320 -0.000 0.000 0.210 148 A C 2.024 179.644 177.584 0.060 0.000 1.200 148 A CA 0.448 52.541 52.037 0.094 0.000 0.707 148 A CB 0.298 19.366 19.000 0.112 0.000 0.862 148 A HN 0.175 nan 8.150 nan 0.000 0.461 149 V N -0.266 119.685 119.914 0.063 0.000 2.602 149 V HA 0.032 4.152 4.120 -0.000 0.000 0.235 149 V C 2.277 178.376 176.094 0.009 0.000 1.087 149 V CA 0.985 63.303 62.300 0.030 0.000 1.117 149 V CB -0.626 31.215 31.823 0.030 0.000 0.820 149 V HN 0.464 nan 8.190 nan 0.000 0.490 150 I N 0.042 120.608 120.570 -0.007 0.000 2.179 150 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 150 I C 2.448 178.641 176.117 0.126 0.000 1.088 150 I CA 1.490 62.778 61.300 -0.020 0.000 1.357 150 I CB -0.346 37.595 38.000 -0.098 0.000 1.051 150 I HN 0.302 nan 8.210 nan 0.000 0.409 151 L N 2.219 123.565 121.223 0.205 0.000 1.955 151 L HA -0.130 4.210 4.340 -0.000 0.000 0.213 151 L C -0.428 176.685 176.870 0.405 0.000 1.072 151 L CA 2.508 57.570 54.840 0.369 0.000 0.755 151 L CB -1.829 40.423 42.059 0.323 0.000 0.888 151 L HN 0.079 nan 8.230 nan 0.000 0.432 152 P HA -0.103 nan 4.420 nan 0.000 0.217 152 P C 1.938 179.232 177.300 -0.010 0.000 1.150 152 P CA 1.517 64.552 63.100 -0.109 0.000 0.832 152 P CB -0.009 31.412 31.700 -0.466 0.000 0.787 153 V N 0.453 120.361 119.914 -0.010 0.000 2.453 153 V HA -0.114 4.006 4.120 -0.000 0.000 0.247 153 V C 2.714 178.762 176.094 -0.077 0.000 1.048 153 V CA 1.786 64.065 62.300 -0.035 0.000 1.049 153 V CB -1.028 30.771 31.823 -0.039 0.000 0.672 153 V HN 0.127 nan 8.190 nan 0.000 0.457 154 K N -0.754 119.572 120.400 -0.122 0.000 2.242 154 K HA 0.106 4.426 4.320 -0.000 0.000 0.200 154 K C 0.257 176.481 176.600 -0.626 0.000 1.050 154 K CA 0.528 56.559 56.287 -0.426 0.000 0.981 154 K CB 0.283 32.420 32.500 -0.606 0.000 0.795 154 K HN 0.443 nan 8.250 nan 0.000 0.477 155 F N 1.236 121.238 119.950 0.086 0.000 2.530 155 F HA 0.304 4.831 4.527 -0.000 0.000 0.318 155 F C -1.947 173.996 175.800 0.239 0.000 1.356 155 F CA -2.126 55.950 58.000 0.128 0.000 1.135 155 F CB 1.420 40.490 39.000 0.117 0.000 1.315 155 F HN -0.035 nan 8.300 nan 0.000 0.549 156 P HA -0.218 nan 4.420 nan 0.000 0.217 156 P C 1.493 179.019 177.300 0.376 0.000 1.150 156 P CA 1.726 65.014 63.100 0.314 0.000 0.832 156 P CB 0.046 31.856 31.700 0.183 0.000 0.787 157 H N -0.821 118.361 119.070 0.187 0.000 2.431 157 H HA -0.141 4.415 4.556 -0.000 0.000 0.297 157 H C 1.821 177.220 175.328 0.118 0.000 1.115 157 H CA 0.715 56.845 56.048 0.137 0.000 1.277 157 H CB -0.183 29.650 29.762 0.119 0.000 1.372 157 H HN 0.025 nan 8.280 nan 0.000 0.516 158 L N -0.074 121.311 121.223 0.270 0.000 2.275 158 L HA -0.087 4.253 4.340 -0.000 0.000 0.215 158 L C 0.592 177.339 176.870 -0.205 0.000 1.119 158 L CA 1.325 56.175 54.840 0.017 0.000 0.790 158 L CB -0.245 41.802 42.059 -0.020 0.000 0.919 158 L HN 0.078 nan 8.230 nan 0.000 0.443 159 F N 0.035 120.038 119.950 0.088 0.000 2.923 159 F HA 0.329 4.855 4.527 -0.000 0.000 0.314 159 F C 1.085 176.906 175.800 0.035 0.000 1.196 159 F CA -0.338 57.697 58.000 0.058 0.000 1.320 159 F CB -0.786 38.253 39.000 0.064 0.000 0.953 159 F HN -0.190 nan 8.300 nan 0.000 0.505 160 K N 0.454 120.918 120.400 0.108 0.000 2.185 160 K HA 0.744 5.063 4.320 -0.000 0.000 0.271 160 K C 0.929 177.550 176.600 0.034 0.000 1.013 160 K CA 0.071 56.386 56.287 0.047 0.000 0.943 160 K CB 0.038 32.526 32.500 -0.020 0.000 0.998 160 K HN 0.705 nan 8.250 nan 0.000 0.468 161 G N -0.289 108.529 108.800 0.029 0.000 2.499 161 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.232 161 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.232 161 G C 1.097 176.018 174.900 0.035 0.000 1.251 161 G CA 1.075 46.188 45.100 0.021 0.000 0.917 161 G HN 1.816 nan 8.290 nan 0.000 0.580 162 N N 0.574 119.290 118.700 0.027 0.000 2.609 162 N HA 0.247 4.986 4.740 -0.000 0.000 0.190 162 N C 1.200 176.737 175.510 0.046 0.000 1.157 162 N CA 2.200 55.268 53.050 0.031 0.000 0.918 162 N CB -0.372 38.127 38.487 0.020 0.000 0.978 162 N HN 1.012 nan 8.380 nan 0.000 0.448 163 R N -1.866 118.671 120.500 0.062 0.000 2.598 163 R HA 0.760 5.100 4.340 -0.000 0.000 0.279 163 R C -0.401 176.001 176.300 0.169 0.000 0.984 163 R CA -0.235 55.925 56.100 0.102 0.000 0.999 163 R CB 0.869 31.217 30.300 0.079 0.000 1.114 163 R HN 0.210 nan 8.270 nan 0.000 0.493 164 K N 1.569 122.094 120.400 0.207 0.000 2.532 164 K HA 0.484 4.804 4.320 -0.000 0.000 0.265 164 K C -2.836 173.860 176.600 0.160 0.000 0.948 164 K CA -1.456 54.941 56.287 0.184 0.000 0.842 164 K CB 0.920 33.471 32.500 0.086 0.000 1.392 164 K HN 0.757 nan 8.250 nan 0.000 0.436 165 P HA 0.571 nan 4.420 nan 0.000 0.279 165 P C 0.625 177.885 177.300 -0.067 0.000 1.276 165 P CA 0.208 63.194 63.100 -0.190 0.000 0.801 165 P CB 0.492 31.869 31.700 -0.538 0.000 1.127 166 T N -0.491 114.037 114.554 -0.043 0.000 2.885 166 T HA 0.501 4.851 4.350 -0.000 0.000 0.356 166 T C 0.290 174.978 174.700 -0.019 0.000 1.137 166 T CA 0.284 62.382 62.100 -0.004 0.000 1.014 166 T CB -0.531 68.356 68.868 0.030 0.000 1.410 166 T HN 0.653 nan 8.240 nan 0.000 0.532 167 S N -1.723 113.978 115.700 0.002 0.000 2.560 167 S HA 0.609 5.078 4.470 -0.000 0.000 0.283 167 S C -0.278 174.324 174.600 0.003 0.000 1.141 167 S CA 0.002 58.199 58.200 -0.006 0.000 0.902 167 S CB 0.750 63.934 63.200 -0.025 0.000 1.104 167 S HN 2.559 nan 8.310 nan 0.000 0.454 168 G N 1.443 110.254 108.800 0.019 0.000 3.399 168 G HA2 0.028 3.988 3.960 -0.000 0.000 0.685 168 G HA3 0.028 3.988 3.960 -0.000 0.000 0.685 168 G C -0.913 174.148 174.900 0.269 0.000 0.952 168 G CA -0.536 44.580 45.100 0.026 0.000 0.793 168 G HN 1.179 nan 8.290 nan 0.000 0.492 169 I N 2.558 123.401 120.570 0.455 0.000 2.447 169 I HA 0.459 4.629 4.170 -0.000 0.000 0.287 169 I C -0.073 176.244 176.117 0.334 0.000 1.023 169 I CA -1.033 60.496 61.300 0.382 0.000 1.083 169 I CB 1.910 40.055 38.000 0.241 0.000 1.245 169 I HN 0.497 nan 8.210 nan 0.000 0.434 170 L N 7.776 129.102 121.223 0.172 0.000 2.265 170 L HA 0.508 4.847 4.340 -0.000 0.000 0.289 170 L C -0.867 176.072 176.870 0.115 0.000 1.033 170 L CA -0.101 54.656 54.840 -0.138 0.000 0.814 170 L CB 0.819 42.733 42.059 -0.243 0.000 1.203 170 L HN 0.446 nan 8.230 nan 0.000 0.423 171 L N 6.903 128.164 121.223 0.063 0.000 2.265 171 L HA 0.435 4.775 4.340 -0.000 0.000 0.288 171 L C -0.807 176.126 176.870 0.104 0.000 1.058 171 L CA -0.656 54.249 54.840 0.108 0.000 0.809 171 L CB 0.451 42.583 42.059 0.120 0.000 1.179 171 L HN 0.665 nan 8.230 nan 0.000 0.429 172 Y N 1.231 121.526 120.300 -0.009 0.000 2.581 172 Y HA 0.963 5.513 4.550 -0.000 0.000 0.345 172 Y C -0.065 175.849 175.900 0.022 0.000 1.036 172 Y CA -0.846 57.220 58.100 -0.056 0.000 1.042 172 Y CB 2.213 40.597 38.460 -0.126 0.000 1.289 172 Y HN 0.673 nan 8.280 nan 0.000 0.471 173 G N 0.714 109.552 108.800 0.064 0.000 2.356 173 G HA2 0.314 4.274 3.960 -0.000 0.000 0.300 173 G HA3 0.314 4.274 3.960 -0.000 0.000 0.300 173 G C -3.506 171.415 174.900 0.036 0.000 1.331 173 G CA -1.212 43.901 45.100 0.023 0.000 0.905 173 G HN 0.518 nan 8.290 nan 0.000 0.587 174 P HA 0.207 nan 4.420 nan 0.000 0.265 174 P C -2.373 174.928 177.300 0.002 0.000 1.187 174 P CA -0.506 62.629 63.100 0.058 0.000 0.766 174 P CB -0.099 31.641 31.700 0.066 0.000 0.820 175 P HA 0.024 nan 4.420 nan 0.000 0.270 175 P C 0.939 178.237 177.300 -0.004 0.000 1.223 175 P CA 0.724 63.820 63.100 -0.007 0.000 0.785 175 P CB 0.098 31.796 31.700 -0.003 0.000 0.923 176 G N 0.152 108.952 108.800 -0.001 0.000 2.176 176 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 176 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 176 G C 0.943 175.847 174.900 0.008 0.000 0.979 176 G CA 0.519 45.624 45.100 0.008 0.000 0.641 176 G HN 0.632 nan 8.290 nan 0.000 0.530 177 T N 0.433 114.983 114.554 -0.007 0.000 3.148 177 T HA 0.413 4.763 4.350 -0.000 0.000 0.253 177 T C 1.810 176.511 174.700 0.001 0.000 1.134 177 T CA 1.788 63.875 62.100 -0.021 0.000 1.051 177 T CB -0.696 68.132 68.868 -0.065 0.000 0.959 177 T HN 2.118 nan 8.240 nan 0.000 0.525 178 G N 2.087 110.906 108.800 0.032 0.000 2.333 178 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.296 178 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.296 178 G C 0.662 175.568 174.900 0.009 0.000 1.059 178 G CA 0.613 45.764 45.100 0.084 0.000 1.050 178 G HN 0.512 nan 8.290 nan 0.000 0.508 179 K N 0.128 120.508 120.400 -0.033 0.000 2.155 179 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 179 K C 2.831 179.304 176.600 -0.212 0.000 1.052 179 K CA 1.475 57.744 56.287 -0.030 0.000 0.948 179 K CB -0.074 32.474 32.500 0.081 0.000 0.728 179 K HN 0.651 nan 8.250 nan 0.000 0.448 180 S N -0.266 115.188 115.700 -0.410 0.000 2.453 180 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 180 S C 1.811 176.025 174.600 -0.645 0.000 1.005 180 S CA 0.546 58.181 58.200 -0.942 0.000 0.949 180 S CB -0.378 62.393 63.200 -0.714 0.000 0.774 180 S HN 0.330 nan 8.310 nan 0.000 0.510 181 Y N 0.716 120.858 120.300 -0.263 0.000 2.365 181 Y HA 0.222 4.772 4.550 -0.000 0.000 0.293 181 Y C 2.532 178.308 175.900 -0.206 0.000 1.119 181 Y CA 0.309 58.272 58.100 -0.228 0.000 1.203 181 Y CB -0.077 38.295 38.460 -0.146 0.000 1.026 181 Y HN 0.236 nan 8.280 nan 0.000 0.549 182 L N 0.294 121.507 121.223 -0.017 0.000 2.017 182 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 182 L C 2.391 179.251 176.870 -0.016 0.000 1.073 182 L CA 1.994 56.839 54.840 0.009 0.000 0.745 182 L CB -1.073 40.992 42.059 0.011 0.000 0.894 182 L HN 0.270 nan 8.230 nan 0.000 0.432 183 A N 0.104 122.838 122.820 -0.144 0.000 1.873 183 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 183 A C 2.340 179.803 177.584 -0.203 0.000 1.193 183 A CA 2.003 53.984 52.037 -0.094 0.000 0.629 183 A CB -0.664 18.158 19.000 -0.296 0.000 0.826 183 A HN 0.358 nan 8.150 nan 0.000 0.447 184 K N -0.166 119.876 120.400 -0.598 0.000 2.063 184 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 184 K C 2.202 178.527 176.600 -0.458 0.000 1.048 184 K CA 1.573 57.222 56.287 -1.063 0.000 0.928 184 K CB -0.623 31.331 32.500 -0.912 0.000 0.713 184 K HN 0.413 nan 8.250 nan 0.000 0.442 185 A N 0.482 123.194 122.820 -0.180 0.000 1.933 185 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 185 A C 2.364 179.947 177.584 -0.002 0.000 1.175 185 A CA 1.594 53.638 52.037 0.011 0.000 0.628 185 A CB -0.626 18.492 19.000 0.196 0.000 0.814 185 A HN 0.165 nan 8.150 nan 0.000 0.444 186 V N -0.441 119.459 119.914 -0.023 0.000 2.548 186 V HA -0.107 4.013 4.120 -0.000 0.000 0.249 186 V C 2.801 178.761 176.094 -0.223 0.000 1.055 186 V CA 1.854 64.010 62.300 -0.240 0.000 1.065 186 V CB -0.562 31.207 31.823 -0.090 0.000 0.681 186 V HN 0.603 nan 8.190 nan 0.000 0.462 187 A N -0.748 122.001 122.820 -0.119 0.000 1.858 187 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 187 A C 2.348 179.857 177.584 -0.125 0.000 1.190 187 A CA 2.557 54.560 52.037 -0.056 0.000 0.617 187 A CB -1.219 17.829 19.000 0.081 0.000 0.827 187 A HN 0.494 nan 8.150 nan 0.000 0.443 188 T N -0.157 114.299 114.554 -0.163 0.000 2.759 188 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 188 T C 1.821 176.426 174.700 -0.159 0.000 1.042 188 T CA 1.543 63.558 62.100 -0.142 0.000 1.140 188 T CB -0.208 68.585 68.868 -0.125 0.000 0.864 188 T HN 0.456 nan 8.240 nan 0.000 0.455 189 E N 0.738 120.791 120.200 -0.244 0.000 2.152 189 E HA 0.072 4.422 4.350 -0.000 0.000 0.192 189 E C 2.286 178.710 176.600 -0.292 0.000 0.983 189 E CA 0.683 56.881 56.400 -0.337 0.000 0.818 189 E CB -0.150 29.109 29.700 -0.735 0.000 0.758 189 E HN 0.472 nan 8.360 nan 0.000 0.467 190 A N 0.578 123.240 122.820 -0.264 0.000 2.235 190 A HA -0.008 4.312 4.320 -0.000 0.000 0.208 190 A C 1.127 178.604 177.584 -0.178 0.000 1.172 190 A CA 1.235 53.148 52.037 -0.206 0.000 0.786 190 A CB -1.219 17.688 19.000 -0.155 0.000 0.804 190 A HN 0.422 nan 8.150 nan 0.000 0.479 191 N N -0.246 118.361 118.700 -0.155 0.000 2.738 191 N HA -0.096 4.644 4.740 -0.000 0.000 0.249 191 N C 0.213 175.668 175.510 -0.092 0.000 1.047 191 N CA 1.307 54.283 53.050 -0.123 0.000 0.707 191 N CB -2.330 36.073 38.487 -0.140 0.000 0.937 191 N HN 1.819 nan 8.380 nan 0.000 0.545 192 S N -1.640 114.019 115.700 -0.068 0.000 2.634 192 S HA 0.811 5.281 4.470 -0.000 0.000 0.296 192 S C 0.190 174.785 174.600 -0.008 0.000 1.104 192 S CA 0.345 58.528 58.200 -0.028 0.000 0.920 192 S CB 1.843 65.038 63.200 -0.009 0.000 1.111 192 S HN 0.797 nan 8.310 nan 0.000 0.493 193 T N 2.285 116.841 114.554 0.002 0.000 2.898 193 T HA 0.405 4.755 4.350 -0.000 0.000 0.301 193 T C -0.919 173.746 174.700 -0.059 0.000 1.049 193 T CA 0.095 62.153 62.100 -0.070 0.000 1.095 193 T CB -0.122 68.722 68.868 -0.041 0.000 0.976 193 T HN 0.543 nan 8.240 nan 0.000 0.539 194 F N 2.686 122.376 119.950 -0.434 0.000 2.536 194 F HA 0.586 5.113 4.527 -0.000 0.000 0.322 194 F C -1.911 173.589 175.800 -0.500 0.000 1.144 194 F CA -1.520 56.298 58.000 -0.304 0.000 0.924 194 F CB 0.881 39.772 39.000 -0.182 0.000 1.181 194 F HN 0.438 nan 8.300 nan 0.000 0.438 195 F N 4.328 123.892 119.950 -0.643 0.000 2.445 195 F HA 0.466 4.993 4.527 -0.000 0.000 0.348 195 F C -0.138 175.277 175.800 -0.642 0.000 1.125 195 F CA -0.770 56.946 58.000 -0.474 0.000 0.983 195 F CB 1.898 40.717 39.000 -0.302 0.000 1.198 195 F HN 0.448 nan 8.300 nan 0.000 0.436 196 S N 2.480 117.986 115.700 -0.324 0.000 2.501 196 S HA 0.900 5.370 4.470 -0.000 0.000 0.301 196 S C -1.060 173.557 174.600 0.029 0.000 1.096 196 S CA -0.765 57.375 58.200 -0.099 0.000 1.063 196 S CB 2.125 65.392 63.200 0.112 0.000 1.042 196 S HN 0.523 nan 8.310 nan 0.000 0.494 197 V N 1.151 121.085 119.914 0.034 0.000 3.114 197 V HA 0.804 4.924 4.120 -0.000 0.000 0.308 197 V C -0.737 175.356 176.094 -0.002 0.000 1.168 197 V CA -0.520 61.788 62.300 0.014 0.000 1.015 197 V CB 2.479 34.294 31.823 -0.013 0.000 1.050 197 V HN 1.150 nan 8.190 nan 0.000 0.433 198 S N 2.613 118.313 115.700 0.001 0.000 2.437 198 S HA 0.409 4.879 4.470 -0.000 0.000 0.305 198 S C 0.975 175.557 174.600 -0.030 0.000 1.109 198 S CA 0.162 58.352 58.200 -0.017 0.000 1.099 198 S CB 1.723 64.924 63.200 0.003 0.000 1.004 198 S HN 0.825 nan 8.310 nan 0.000 0.475 199 S N 3.458 119.126 115.700 -0.053 0.000 2.356 199 S HA -0.121 4.349 4.470 -0.000 0.000 0.223 199 S C 2.216 176.796 174.600 -0.032 0.000 1.032 199 S CA 1.733 59.906 58.200 -0.045 0.000 1.005 199 S CB -0.503 62.659 63.200 -0.063 0.000 0.867 199 S HN 0.969 nan 8.310 nan 0.000 0.449 200 S N 1.920 117.599 115.700 -0.034 0.000 2.382 200 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 200 S C 1.490 176.081 174.600 -0.013 0.000 1.027 200 S CA 1.181 59.366 58.200 -0.024 0.000 0.991 200 S CB -0.541 62.644 63.200 -0.025 0.000 0.823 200 S HN 0.379 nan 8.310 nan 0.000 0.469 201 D N 1.038 121.433 120.400 -0.009 0.000 2.117 201 D HA -0.001 4.639 4.640 -0.000 0.000 0.198 201 D C 1.840 178.139 176.300 -0.002 0.000 0.982 201 D CA 0.795 54.794 54.000 -0.002 0.000 0.828 201 D CB -0.168 40.634 40.800 0.005 0.000 0.967 201 D HN 0.251 nan 8.370 nan 0.000 0.464 202 L N 0.765 121.985 121.223 -0.005 0.000 2.093 202 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 202 L C 2.328 179.195 176.870 -0.006 0.000 1.085 202 L CA 1.301 56.139 54.840 -0.004 0.000 0.755 202 L CB -0.940 41.117 42.059 -0.004 0.000 0.904 202 L HN -0.007 nan 8.230 nan 0.000 0.435 203 V N -2.536 117.372 119.914 -0.010 0.000 2.500 203 V HA 0.130 4.250 4.120 -0.000 0.000 0.243 203 V C 1.833 177.922 176.094 -0.008 0.000 1.039 203 V CA 1.635 63.929 62.300 -0.010 0.000 1.053 203 V CB -0.929 30.885 31.823 -0.015 0.000 0.695 203 V HN 0.398 nan 8.190 nan 0.000 0.463 204 S N 0.218 115.914 115.700 -0.007 0.000 2.704 204 S HA 0.652 5.122 4.470 -0.000 0.000 0.241 204 S C 0.364 174.964 174.600 -0.001 0.000 1.264 204 S CA 0.606 58.803 58.200 -0.004 0.000 1.236 204 S CB -0.861 62.336 63.200 -0.004 0.000 0.928 204 S HN 1.355 nan 8.310 nan 0.000 0.492 205 K N -0.885 119.514 120.400 -0.001 0.000 2.594 205 K HA 0.548 4.868 4.320 -0.000 0.000 0.262 205 K C -0.111 176.489 176.600 0.001 0.000 0.954 205 K CA 0.231 56.519 56.287 0.001 0.000 0.917 205 K CB -1.479 31.022 32.500 0.003 0.000 1.343 205 K HN 2.053 nan 8.250 nan 0.000 0.428 211 E N 1.229 121.423 120.200 -0.010 0.000 2.110 211 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 211 E C 2.163 178.753 176.600 -0.016 0.000 0.988 211 E CA 2.334 58.724 56.400 -0.017 0.000 0.804 211 E CB -1.454 28.231 29.700 -0.024 0.000 0.745 211 E HN 1.173 nan 8.360 nan 0.000 0.458 212 K N 0.620 121.013 120.400 -0.012 0.000 2.148 212 K HA 0.208 4.528 4.320 -0.000 0.000 0.204 212 K C 2.282 178.882 176.600 -0.000 0.000 1.050 212 K CA 1.126 57.407 56.287 -0.010 0.000 0.942 212 K CB -0.702 31.792 32.500 -0.009 0.000 0.724 212 K HN 0.454 nan 8.250 nan 0.000 0.446 213 L N 0.464 121.689 121.223 0.004 0.000 2.141 213 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 213 L C 2.492 179.378 176.870 0.027 0.000 1.094 213 L CA 1.049 55.895 54.840 0.011 0.000 0.763 213 L CB -0.432 41.634 42.059 0.011 0.000 0.908 213 L HN 0.218 nan 8.230 nan 0.000 0.437 214 V N -0.089 119.847 119.914 0.037 0.000 2.427 214 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 214 V C 2.500 178.667 176.094 0.122 0.000 1.051 214 V CA 1.646 64.000 62.300 0.090 0.000 1.048 214 V CB -0.478 31.375 31.823 0.049 0.000 0.666 214 V HN 0.415 nan 8.190 nan 0.000 0.456 215 K N -0.321 120.098 120.400 0.033 0.000 2.057 215 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 215 K C 2.304 178.928 176.600 0.039 0.000 1.050 215 K CA 1.563 57.856 56.287 0.010 0.000 0.935 215 K CB -0.054 32.431 32.500 -0.025 0.000 0.715 215 K HN 0.385 nan 8.250 nan 0.000 0.439 216 Q N 0.474 120.286 119.800 0.019 0.000 2.050 216 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 216 Q C 1.979 177.950 176.000 -0.048 0.000 0.980 216 Q CA 1.518 57.315 55.803 -0.009 0.000 0.840 216 Q CB -0.135 28.598 28.738 -0.009 0.000 0.898 216 Q HN 0.227 nan 8.270 nan 0.000 0.424 217 L N -0.788 120.407 121.223 -0.046 0.000 2.042 217 L HA -0.149 4.190 4.340 -0.000 0.000 0.210 217 L C 1.699 178.353 176.870 -0.361 0.000 1.076 217 L CA 1.679 56.389 54.840 -0.217 0.000 0.749 217 L CB -0.359 41.596 42.059 -0.174 0.000 0.893 217 L HN 0.255 nan 8.230 nan 0.000 0.432 218 F N -0.967 118.841 119.950 -0.236 0.000 2.325 218 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 218 F C 2.367 178.044 175.800 -0.205 0.000 1.090 218 F CA 0.911 58.781 58.000 -0.216 0.000 1.392 218 F CB -0.917 37.999 39.000 -0.140 0.000 1.053 218 F HN 0.139 nan 8.300 nan 0.000 0.521 219 A N -0.479 122.334 122.820 -0.012 0.000 1.898 219 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 219 A C 2.166 179.678 177.584 -0.119 0.000 1.181 219 A CA 1.521 53.530 52.037 -0.047 0.000 0.620 219 A CB -0.718 18.265 19.000 -0.029 0.000 0.819 219 A HN 0.297 nan 8.150 nan 0.000 0.442 220 M N -0.057 119.407 119.600 -0.227 0.000 2.080 220 M HA -0.144 4.336 4.480 -0.000 0.000 0.260 220 M C 2.276 178.350 176.300 -0.375 0.000 1.068 220 M CA 1.785 56.905 55.300 -0.299 0.000 1.109 220 M CB -0.353 31.948 32.600 -0.498 0.000 1.342 220 M HN 0.432 nan 8.290 nan 0.000 0.405 221 A N -0.446 121.999 122.820 -0.624 0.000 1.933 221 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 221 A C 2.166 179.692 177.584 -0.097 0.000 1.175 221 A CA 1.834 53.634 52.037 -0.394 0.000 0.628 221 A CB -0.602 18.122 19.000 -0.461 0.000 0.814 221 A HN 0.525 nan 8.150 nan 0.000 0.444 222 R N -0.457 119.993 120.500 -0.084 0.000 2.090 222 R HA -0.049 4.291 4.340 -0.000 0.000 0.228 222 R C 1.939 178.239 176.300 -0.000 0.000 1.110 222 R CA 1.218 57.306 56.100 -0.020 0.000 0.973 222 R CB -0.181 30.114 30.300 -0.009 0.000 0.869 222 R HN 0.565 nan 8.270 nan 0.000 0.440 223 E N 0.347 120.545 120.200 -0.003 0.000 2.268 223 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 223 E C 0.174 176.801 176.600 0.046 0.000 0.995 223 E CA 0.703 57.115 56.400 0.020 0.000 0.836 223 E CB 0.088 29.800 29.700 0.020 0.000 0.763 223 E HN 0.325 nan 8.360 nan 0.000 0.491 224 N N 1.356 120.102 118.700 0.076 0.000 2.598 224 N HA 0.104 4.844 4.740 -0.000 0.000 0.309 224 N C -0.784 174.781 175.510 0.090 0.000 1.645 224 N CA -0.005 53.108 53.050 0.105 0.000 0.936 224 N CB 0.804 39.403 38.487 0.187 0.000 1.323 224 N HN -0.005 nan 8.380 nan 0.000 0.497 225 K N 1.927 122.359 120.400 0.053 0.000 2.401 225 K HA 0.171 4.490 4.320 -0.000 0.000 0.278 225 K C -1.922 174.692 176.600 0.025 0.000 1.018 225 K CA -0.858 55.452 56.287 0.038 0.000 0.981 225 K CB 0.357 32.873 32.500 0.025 0.000 0.933 225 K HN 0.135 nan 8.250 nan 0.000 0.477 226 P HA 0.081 nan 4.420 nan 0.000 0.279 226 P C -1.155 176.170 177.300 0.041 0.000 1.239 226 P CA -0.488 62.621 63.100 0.017 0.000 0.789 226 P CB 1.300 32.994 31.700 -0.010 0.000 0.933 227 S N 1.707 117.446 115.700 0.064 0.000 2.541 227 S HA 0.641 5.110 4.470 -0.000 0.000 0.271 227 S C -0.701 173.958 174.600 0.099 0.000 1.133 227 S CA -0.873 57.401 58.200 0.123 0.000 0.876 227 S CB 0.961 64.319 63.200 0.264 0.000 1.105 227 S HN 0.304 nan 8.310 nan 0.000 0.470 228 I N 2.238 122.880 120.570 0.120 0.000 2.377 228 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 228 I C -0.710 175.419 176.117 0.019 0.000 0.987 228 I CA -0.915 60.438 61.300 0.088 0.000 1.185 228 I CB 1.481 39.582 38.000 0.169 0.000 1.341 228 I HN 0.601 nan 8.210 nan 0.000 0.455 229 I N 6.350 126.884 120.570 -0.059 0.000 2.312 229 I HA 0.235 4.405 4.170 -0.000 0.000 0.290 229 I C -0.698 175.373 176.117 -0.076 0.000 1.008 229 I CA -0.457 60.742 61.300 -0.168 0.000 1.226 229 I CB 1.057 38.806 38.000 -0.418 0.000 1.371 229 I HN 0.392 nan 8.210 nan 0.000 0.468 230 F N 8.346 128.115 119.950 -0.301 0.000 2.415 230 F HA 0.584 5.111 4.527 -0.000 0.000 0.348 230 F C -0.461 175.270 175.800 -0.115 0.000 1.119 230 F CA -0.560 57.343 58.000 -0.162 0.000 1.069 230 F CB 0.755 39.660 39.000 -0.158 0.000 1.124 230 F HN 0.206 nan 8.300 nan 0.000 0.472 231 I N 6.038 126.189 120.570 -0.698 0.000 2.382 231 I HA 0.190 4.360 4.170 -0.000 0.000 0.285 231 I C -0.487 175.160 176.117 -0.784 0.000 1.007 231 I CA -0.764 60.233 61.300 -0.505 0.000 1.142 231 I CB 1.076 38.960 38.000 -0.193 0.000 1.289 231 I HN 0.488 nan 8.210 nan 0.000 0.453 232 D N 4.748 124.813 120.400 -0.560 0.000 2.344 232 D HA 0.110 4.749 4.640 -0.000 0.000 0.244 232 D C 0.125 176.295 176.300 -0.217 0.000 1.134 232 D CA 0.342 54.133 54.000 -0.348 0.000 0.930 232 D CB 0.968 41.776 40.800 0.014 0.000 1.175 232 D HN 0.425 nan 8.370 nan 0.000 0.437 233 Q N 0.200 119.897 119.800 -0.171 0.000 2.439 233 Q HA -0.177 4.163 4.340 -0.000 0.000 0.325 233 Q C 1.116 177.025 176.000 -0.153 0.000 1.372 233 Q CA 0.605 56.323 55.803 -0.142 0.000 0.909 233 Q CB -1.715 26.968 28.738 -0.092 0.000 1.167 233 Q HN 0.390 nan 8.270 nan 0.000 0.418 234 V N -3.672 116.124 119.914 -0.197 0.000 3.186 234 V HA -0.232 3.887 4.120 -0.000 0.000 0.270 234 V C 1.588 177.602 176.094 -0.133 0.000 1.149 234 V CA 1.741 63.948 62.300 -0.155 0.000 1.160 234 V CB -0.179 31.535 31.823 -0.182 0.000 0.758 234 V HN 0.421 nan 8.190 nan 0.000 0.516 235 D N 2.370 122.673 120.400 -0.161 0.000 2.116 235 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 235 D C 2.195 178.438 176.300 -0.093 0.000 0.998 235 D CA 2.094 56.006 54.000 -0.147 0.000 0.836 235 D CB -0.095 40.606 40.800 -0.164 0.000 0.951 235 D HN 0.636 nan 8.370 nan 0.000 0.449 236 A N 0.743 123.515 122.820 -0.080 0.000 2.178 236 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 236 A C 2.197 179.757 177.584 -0.040 0.000 1.157 236 A CA 0.543 52.547 52.037 -0.054 0.000 0.689 236 A CB -0.590 18.381 19.000 -0.049 0.000 0.787 236 A HN 0.223 nan 8.150 nan 0.000 0.465 237 L N -0.450 120.749 121.223 -0.041 0.000 2.591 237 L HA 0.027 4.367 4.340 -0.000 0.000 0.228 237 L C 2.131 178.987 176.870 -0.024 0.000 1.133 237 L CA 1.122 55.946 54.840 -0.027 0.000 0.880 237 L CB -0.316 41.731 42.059 -0.019 0.000 1.033 237 L HN 0.558 nan 8.230 nan 0.000 0.450 238 T N -3.948 110.588 114.554 -0.029 0.000 2.971 238 T HA 0.513 4.863 4.350 -0.000 0.000 0.252 238 T C 0.875 175.566 174.700 -0.016 0.000 1.022 238 T CA 0.300 62.386 62.100 -0.022 0.000 0.980 238 T CB 0.974 69.826 68.868 -0.026 0.000 1.044 238 T HN 0.370 nan 8.240 nan 0.000 0.501 247 E N -1.044 119.152 120.200 -0.007 0.000 3.242 247 E HA -0.093 4.257 4.350 -0.000 0.000 0.415 247 E C 2.267 178.862 176.600 -0.009 0.000 1.511 247 E CA 3.378 59.773 56.400 -0.007 0.000 1.206 247 E CB -2.285 27.411 29.700 -0.006 0.000 1.484 247 E HN 2.530 nan 8.360 nan 0.000 0.468 248 A N 0.474 123.289 122.820 -0.009 0.000 1.972 248 A HA 0.270 4.590 4.320 -0.000 0.000 0.219 248 A C 3.028 180.605 177.584 -0.012 0.000 1.169 248 A CA 3.616 55.647 52.037 -0.010 0.000 0.635 248 A CB -1.224 17.771 19.000 -0.009 0.000 0.810 248 A HN 2.165 nan 8.150 nan 0.000 0.446 249 S N -0.277 115.416 115.700 -0.012 0.000 2.370 249 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 249 S C 2.253 176.844 174.600 -0.015 0.000 1.033 249 S CA 2.826 61.017 58.200 -0.014 0.000 1.011 249 S CB -0.675 62.517 63.200 -0.014 0.000 0.852 249 S HN 0.848 nan 8.310 nan 0.000 0.457 250 R N 0.208 120.700 120.500 -0.015 0.000 2.092 250 R HA 0.117 4.457 4.340 -0.000 0.000 0.231 250 R C 2.629 178.917 176.300 -0.020 0.000 1.119 250 R CA 2.111 58.201 56.100 -0.016 0.000 0.970 250 R CB -1.854 28.437 30.300 -0.014 0.000 0.864 250 R HN 0.768 nan 8.270 nan 0.000 0.440 251 R N 0.766 121.255 120.500 -0.019 0.000 2.115 251 R HA 0.199 4.539 4.340 -0.000 0.000 0.230 251 R C 2.387 178.671 176.300 -0.027 0.000 1.111 251 R CA 1.641 57.727 56.100 -0.023 0.000 0.976 251 R CB -0.906 29.383 30.300 -0.019 0.000 0.870 251 R HN 0.660 nan 8.270 nan 0.000 0.445 252 I N -0.108 120.448 120.570 -0.023 0.000 2.400 252 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 252 I C 2.680 178.781 176.117 -0.028 0.000 1.109 252 I CA 1.005 62.291 61.300 -0.022 0.000 1.425 252 I CB -0.134 37.858 38.000 -0.014 0.000 1.094 252 I HN 0.268 nan 8.210 nan 0.000 0.425 253 K N 0.965 121.350 120.400 -0.024 0.000 2.044 253 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 253 K C 2.057 178.632 176.600 -0.042 0.000 1.049 253 K CA 2.177 58.449 56.287 -0.026 0.000 0.927 253 K CB -0.205 32.283 32.500 -0.020 0.000 0.713 253 K HN 0.249 nan 8.250 nan 0.000 0.443 254 T N 0.922 115.449 114.554 -0.044 0.000 2.607 254 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 254 T C 1.715 176.366 174.700 -0.083 0.000 1.049 254 T CA 2.010 64.076 62.100 -0.057 0.000 1.162 254 T CB -0.312 68.527 68.868 -0.048 0.000 0.863 254 T HN 0.368 nan 8.240 nan 0.000 0.424 255 E N 0.761 120.911 120.200 -0.084 0.000 2.106 255 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 255 E C 2.044 178.534 176.600 -0.183 0.000 0.984 255 E CA 0.617 56.945 56.400 -0.120 0.000 0.806 255 E CB -0.588 29.057 29.700 -0.092 0.000 0.750 255 E HN 0.377 nan 8.360 nan 0.000 0.458 256 L N 0.061 121.204 121.223 -0.133 0.000 1.989 256 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 256 L C 2.269 179.016 176.870 -0.204 0.000 1.071 256 L CA 1.531 56.284 54.840 -0.146 0.000 0.749 256 L CB -0.423 41.622 42.059 -0.024 0.000 0.890 256 L HN 0.287 nan 8.230 nan 0.000 0.431 257 L N -0.972 120.167 121.223 -0.139 0.000 2.042 257 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 257 L C 2.541 179.306 176.870 -0.174 0.000 1.076 257 L CA 1.139 55.895 54.840 -0.139 0.000 0.749 257 L CB -0.656 41.346 42.059 -0.095 0.000 0.893 257 L HN 0.146 nan 8.230 nan 0.000 0.432 258 V N -0.763 119.043 119.914 -0.180 0.000 2.255 258 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 258 V C 2.597 178.528 176.094 -0.271 0.000 1.051 258 V CA 1.672 63.860 62.300 -0.187 0.000 1.018 258 V CB -0.555 31.173 31.823 -0.159 0.000 0.641 258 V HN 0.477 nan 8.190 nan 0.000 0.445 259 Q N -0.852 118.684 119.800 -0.440 0.000 2.096 259 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 259 Q C 2.201 177.860 176.000 -0.568 0.000 0.982 259 Q CA 1.887 57.251 55.803 -0.732 0.000 0.850 259 Q CB -0.422 27.324 28.738 -1.654 0.000 0.901 259 Q HN 0.626 nan 8.270 nan 0.000 0.422 260 M N 0.111 119.463 119.600 -0.414 0.000 2.099 260 M HA -0.173 4.306 4.480 -0.000 0.000 0.262 260 M C 1.883 178.102 176.300 -0.134 0.000 1.067 260 M CA 1.371 56.566 55.300 -0.175 0.000 1.124 260 M CB -0.391 32.112 32.600 -0.162 0.000 1.353 260 M HN 0.130 nan 8.290 nan 0.000 0.410 261 N N 0.561 119.172 118.700 -0.148 0.000 2.205 261 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 261 N C 1.582 177.037 175.510 -0.092 0.000 1.015 261 N CA 1.761 54.746 53.050 -0.108 0.000 0.862 261 N CB -0.336 38.089 38.487 -0.102 0.000 0.986 261 N HN 0.337 nan 8.380 nan 0.000 0.429 262 G N -0.370 108.360 108.800 -0.118 0.000 2.511 262 G HA2 0.142 4.102 3.960 -0.000 0.000 0.217 262 G HA3 0.142 4.102 3.960 -0.000 0.000 0.217 262 G C 1.073 175.943 174.900 -0.050 0.000 1.133 262 G CA 1.005 46.051 45.100 -0.090 0.000 0.792 262 G HN 0.433 nan 8.290 nan 0.000 0.539 263 V N 0.223 120.116 119.914 -0.035 0.000 4.872 263 V HA 0.729 4.849 4.120 -0.000 0.000 0.269 263 V C 1.539 177.632 176.094 -0.002 0.000 1.201 263 V CA 0.448 62.764 62.300 0.026 0.000 0.682 263 V CB -0.900 30.996 31.823 0.121 0.000 1.200 263 V HN 1.533 nan 8.190 nan 0.000 0.366 269 G N -0.346 108.460 108.800 0.009 0.000 3.839 269 G HA2 0.488 4.448 3.960 -0.000 0.000 0.286 269 G HA3 0.488 4.448 3.960 -0.000 0.000 0.286 269 G C -0.139 174.767 174.900 0.010 0.000 1.005 269 G CA 0.411 45.516 45.100 0.008 0.000 0.824 269 G HN 0.655 nan 8.290 nan 0.000 0.489 270 V N 2.655 122.575 119.914 0.010 0.000 2.266 270 V HA 0.309 4.429 4.120 -0.000 0.000 0.271 270 V C -0.349 175.750 176.094 0.007 0.000 1.032 270 V CA -0.885 61.418 62.300 0.004 0.000 0.806 270 V CB 1.434 33.261 31.823 0.007 0.000 1.052 270 V HN 0.171 nan 8.190 nan 0.000 0.449 271 L N 5.902 127.132 121.223 0.011 0.000 2.331 271 L HA 0.480 4.820 4.340 -0.000 0.000 0.278 271 L C -0.198 176.690 176.870 0.031 0.000 1.106 271 L CA 0.489 55.345 54.840 0.027 0.000 0.824 271 L CB 1.753 43.836 42.059 0.040 0.000 1.142 271 L HN 0.334 nan 8.230 nan 0.000 0.443 272 V N 6.545 126.492 119.914 0.055 0.000 2.370 272 V HA 0.308 4.428 4.120 -0.000 0.000 0.283 272 V C -0.097 176.121 176.094 0.207 0.000 1.023 272 V CA -0.732 61.616 62.300 0.081 0.000 0.857 272 V CB 1.683 33.551 31.823 0.074 0.000 0.985 272 V HN 0.468 nan 8.190 nan 0.000 0.443 273 L N 5.072 126.418 121.223 0.204 0.000 2.295 273 L HA 0.744 5.084 4.340 -0.000 0.000 0.281 273 L C 0.663 177.568 176.870 0.059 0.000 1.018 273 L CA 0.379 55.370 54.840 0.253 0.000 0.841 273 L CB 1.191 43.471 42.059 0.369 0.000 1.218 273 L HN 0.741 nan 8.230 nan 0.000 0.424 274 G N 2.493 111.283 108.800 -0.017 0.000 2.437 274 G HA2 0.761 4.721 3.960 -0.000 0.000 0.319 274 G HA3 0.761 4.721 3.960 -0.000 0.000 0.319 274 G C -1.231 173.391 174.900 -0.464 0.000 1.158 274 G CA -0.152 44.691 45.100 -0.428 0.000 0.899 274 G HN 0.800 nan 8.290 nan 0.000 0.502 275 A N -0.054 122.462 122.820 -0.506 0.000 2.449 275 A HA 0.848 5.168 4.320 -0.000 0.000 0.302 275 A C -0.462 176.973 177.584 -0.249 0.000 1.048 275 A CA -0.562 51.320 52.037 -0.258 0.000 0.708 275 A CB 2.239 21.229 19.000 -0.017 0.000 1.274 275 A HN 1.176 nan 8.150 nan 0.000 0.410 276 T N 0.462 114.899 114.554 -0.196 0.000 2.993 276 T HA 0.364 4.714 4.350 -0.000 0.000 0.312 276 T C -0.256 174.318 174.700 -0.211 0.000 1.115 276 T CA -0.587 61.371 62.100 -0.237 0.000 1.027 276 T CB 0.863 69.528 68.868 -0.338 0.000 1.116 276 T HN 0.499 nan 8.240 nan 0.000 0.464 277 N N 3.076 121.643 118.700 -0.223 0.000 2.422 277 N HA 0.224 4.964 4.740 -0.000 0.000 0.181 277 N C 0.378 175.614 175.510 -0.455 0.000 1.080 277 N CA 0.538 53.453 53.050 -0.224 0.000 0.893 277 N CB 0.341 38.743 38.487 -0.141 0.000 0.973 277 N HN 0.660 nan 8.380 nan 0.000 0.456 278 I N 0.534 120.717 120.570 -0.645 0.000 2.953 278 I HA 0.214 4.384 4.170 -0.000 0.000 0.325 278 I C -2.015 173.406 176.117 -1.159 0.000 1.421 278 I CA -1.311 59.305 61.300 -1.139 0.000 0.845 278 I CB 1.781 39.377 38.000 -0.674 0.000 2.186 278 I HN -0.305 nan 8.210 nan 0.000 0.604 279 P HA -0.120 nan 4.420 nan 0.000 0.231 279 P C 1.088 177.941 177.300 -0.744 0.000 1.158 279 P CA 1.178 63.584 63.100 -1.156 0.000 0.763 279 P CB -0.052 30.439 31.700 -2.015 0.000 0.805 280 W N -0.666 120.504 121.300 -0.217 0.000 2.476 280 W HA 0.137 4.797 4.660 -0.000 0.000 0.281 280 W C 1.193 177.684 176.519 -0.047 0.000 1.230 280 W CA 0.410 57.733 57.345 -0.037 0.000 1.287 280 W CB -1.493 27.981 29.460 0.023 0.000 1.108 280 W HN 0.129 nan 8.180 nan 0.000 0.567 281 Q N 0.316 120.115 119.800 -0.002 0.000 2.212 281 Q HA 0.135 4.475 4.340 -0.000 0.000 0.213 281 Q C -0.339 175.608 176.000 -0.087 0.000 0.874 281 Q CA -0.262 55.537 55.803 -0.008 0.000 0.965 281 Q CB -0.017 28.718 28.738 -0.004 0.000 1.074 281 Q HN -0.078 nan 8.270 nan 0.000 0.473 282 L N 1.704 122.846 121.223 -0.135 0.000 2.264 282 L HA 0.207 4.547 4.340 -0.000 0.000 0.289 282 L C -0.387 176.434 176.870 -0.083 0.000 1.044 282 L CA -0.573 54.182 54.840 -0.141 0.000 0.807 282 L CB 1.048 42.969 42.059 -0.229 0.000 1.192 282 L HN 0.069 nan 8.230 nan 0.000 0.425 283 D N 3.248 123.619 120.400 -0.049 0.000 2.455 283 D HA 0.242 4.882 4.640 -0.000 0.000 0.241 283 D C 1.357 177.642 176.300 -0.025 0.000 1.138 283 D CA 0.756 54.740 54.000 -0.026 0.000 0.877 283 D CB 1.329 42.122 40.800 -0.013 0.000 1.187 283 D HN 0.792 nan 8.370 nan 0.000 0.451 284 S N 3.476 119.163 115.700 -0.022 0.000 2.378 284 S HA -0.285 4.185 4.470 -0.000 0.000 0.229 284 S C 2.034 176.635 174.600 0.001 0.000 1.052 284 S CA 2.531 60.722 58.200 -0.016 0.000 1.084 284 S CB -1.081 62.126 63.200 0.012 0.000 0.950 284 S HN 0.778 nan 8.310 nan 0.000 0.440 285 A N 0.919 123.740 122.820 0.003 0.000 1.851 285 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 285 A C 2.275 179.863 177.584 0.008 0.000 1.195 285 A CA 1.701 53.737 52.037 -0.001 0.000 0.622 285 A CB -0.759 18.236 19.000 -0.009 0.000 0.831 285 A HN 0.606 nan 8.150 nan 0.000 0.444 286 I N -1.062 119.524 120.570 0.027 0.000 2.118 286 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 286 I C 2.764 178.991 176.117 0.184 0.000 1.070 286 I CA 1.919 63.273 61.300 0.089 0.000 1.327 286 I CB -0.357 37.702 38.000 0.099 0.000 1.034 286 I HN 0.363 nan 8.210 nan 0.000 0.405 287 R N 0.939 121.510 120.500 0.119 0.000 2.094 287 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 287 R C 2.443 178.829 176.300 0.142 0.000 1.137 287 R CA 1.789 57.966 56.100 0.128 0.000 0.943 287 R CB -0.211 30.070 30.300 -0.031 0.000 0.850 287 R HN 0.305 nan 8.270 nan 0.000 0.433 288 R N -0.351 120.187 120.500 0.064 0.000 2.249 288 R HA -0.052 4.287 4.340 -0.000 0.000 0.230 288 R C 2.026 178.330 176.300 0.008 0.000 1.121 288 R CA 0.721 56.846 56.100 0.043 0.000 0.997 288 R CB -0.069 30.244 30.300 0.023 0.000 0.867 288 R HN 0.105 nan 8.270 nan 0.000 0.465 289 R N -0.225 120.248 120.500 -0.046 0.000 2.275 289 R HA 0.056 4.396 4.340 -0.000 0.000 0.199 289 R C -0.041 176.042 176.300 -0.362 0.000 0.989 289 R CA 0.521 56.489 56.100 -0.220 0.000 1.016 289 R CB 0.158 30.259 30.300 -0.332 0.000 0.918 289 R HN 0.096 nan 8.270 nan 0.000 0.473 290 F N 0.774 120.738 119.950 0.023 0.000 2.329 290 F HA 0.225 4.752 4.527 -0.000 0.000 0.362 290 F C 1.482 177.318 175.800 0.060 0.000 1.113 290 F CA -0.493 57.534 58.000 0.044 0.000 1.212 290 F CB 0.860 39.889 39.000 0.048 0.000 1.509 290 F HN -0.095 nan 8.300 nan 0.000 0.546 291 E N 1.027 121.317 120.200 0.152 0.000 2.023 291 E HA -0.198 4.151 4.350 -0.000 0.000 0.196 291 E C 1.081 177.777 176.600 0.160 0.000 1.003 291 E CA 1.037 57.511 56.400 0.123 0.000 0.809 291 E CB 0.192 29.936 29.700 0.073 0.000 0.755 291 E HN 0.256 nan 8.360 nan 0.000 0.449 292 R N 0.749 121.358 120.500 0.182 0.000 2.357 292 R HA 0.219 4.559 4.340 -0.000 0.000 0.296 292 R C -1.081 175.368 176.300 0.248 0.000 1.052 292 R CA 0.140 56.354 56.100 0.191 0.000 0.988 292 R CB 0.625 31.025 30.300 0.166 0.000 1.025 292 R HN -0.110 nan 8.270 nan 0.000 0.469 293 R N 4.156 124.818 120.500 0.269 0.000 2.532 293 R HA 0.506 4.845 4.340 -0.000 0.000 0.297 293 R C -0.890 175.683 176.300 0.455 0.000 0.984 293 R CA -0.501 55.829 56.100 0.383 0.000 0.884 293 R CB 1.718 32.251 30.300 0.388 0.000 1.182 293 R HN 0.512 nan 8.270 nan 0.000 0.442 294 I N 2.523 123.341 120.570 0.414 0.000 2.498 294 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 294 I C -1.087 174.952 176.117 -0.130 0.000 1.032 294 I CA -1.034 60.388 61.300 0.203 0.000 1.073 294 I CB 1.657 39.741 38.000 0.140 0.000 1.251 294 I HN 0.525 nan 8.210 nan 0.000 0.426 295 Y N 7.489 127.533 120.300 -0.426 0.000 2.350 295 Y HA 0.566 5.116 4.550 -0.000 0.000 0.340 295 Y C -0.690 175.006 175.900 -0.339 0.000 1.006 295 Y CA -0.662 56.960 58.100 -0.797 0.000 1.166 295 Y CB 0.762 38.911 38.460 -0.519 0.000 1.168 295 Y HN 0.401 nan 8.280 nan 0.000 0.502 296 I N 10.445 130.530 120.570 -0.807 0.000 2.307 296 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 296 I C -2.042 173.591 176.117 -0.806 0.000 1.054 296 I CA -2.073 58.868 61.300 -0.599 0.000 1.218 296 I CB 0.795 38.620 38.000 -0.293 0.000 1.398 296 I HN 0.537 nan 8.210 nan 0.000 0.475 297 P HA 0.236 nan 4.420 nan 0.000 0.279 297 P C -0.293 176.885 177.300 -0.204 0.000 1.282 297 P CA -0.572 62.235 63.100 -0.489 0.000 0.788 297 P CB 0.918 32.500 31.700 -0.196 0.000 1.139 298 L N 0.816 121.996 121.223 -0.072 0.000 2.464 298 L HA 0.256 4.596 4.340 -0.000 0.000 0.264 298 L C -1.602 175.262 176.870 -0.011 0.000 1.199 298 L CA -1.679 53.150 54.840 -0.018 0.000 0.818 298 L CB -0.502 41.578 42.059 0.035 0.000 1.102 298 L HN 0.325 nan 8.230 nan 0.000 0.473 299 P HA 0.078 nan 4.420 nan 0.000 0.271 299 P C -1.305 176.011 177.300 0.027 0.000 1.216 299 P CA -0.466 62.636 63.100 0.004 0.000 0.771 299 P CB 0.588 32.293 31.700 0.008 0.000 0.864 300 D N 2.473 122.882 120.400 0.015 0.000 2.478 300 D HA 0.015 4.655 4.640 -0.000 0.000 0.274 300 D C 1.263 177.578 176.300 0.025 0.000 1.234 300 D CA -0.603 53.411 54.000 0.024 0.000 1.069 300 D CB -0.106 40.703 40.800 0.015 0.000 1.113 300 D HN 0.071 nan 8.370 nan 0.000 0.571 301 L N 0.450 121.686 121.223 0.021 0.000 1.989 301 L HA -0.066 4.273 4.340 -0.000 0.000 0.211 301 L C 2.319 179.198 176.870 0.014 0.000 1.071 301 L CA 2.705 57.556 54.840 0.019 0.000 0.749 301 L CB -1.470 40.595 42.059 0.009 0.000 0.890 301 L HN 0.598 nan 8.230 nan 0.000 0.431 302 A N -0.766 122.054 122.820 -0.000 0.000 1.877 302 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 302 A C 2.449 180.025 177.584 -0.013 0.000 1.186 302 A CA 1.995 54.025 52.037 -0.012 0.000 0.620 302 A CB -1.218 17.768 19.000 -0.024 0.000 0.822 302 A HN 0.576 nan 8.150 nan 0.000 0.443 303 A N -0.150 122.660 122.820 -0.016 0.000 1.883 303 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 303 A C 2.276 179.861 177.584 0.001 0.000 1.186 303 A CA 1.690 53.712 52.037 -0.024 0.000 0.624 303 A CB -0.519 18.463 19.000 -0.030 0.000 0.822 303 A HN 0.551 nan 8.150 nan 0.000 0.444 304 R N -1.152 119.372 120.500 0.040 0.000 2.092 304 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 304 R C 2.300 178.722 176.300 0.204 0.000 1.119 304 R CA 1.670 57.832 56.100 0.103 0.000 0.970 304 R CB -0.775 29.607 30.300 0.138 0.000 0.864 304 R HN 0.559 nan 8.270 nan 0.000 0.440 305 T N 0.515 115.153 114.554 0.140 0.000 2.652 305 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 305 T C 1.873 176.621 174.700 0.080 0.000 1.039 305 T CA 2.047 64.228 62.100 0.135 0.000 1.153 305 T CB -0.369 68.523 68.868 0.041 0.000 0.863 305 T HN 0.325 nan 8.240 nan 0.000 0.428 306 T N 2.357 116.910 114.554 -0.001 0.000 2.652 306 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 306 T C 2.082 176.751 174.700 -0.051 0.000 1.039 306 T CA 1.369 63.431 62.100 -0.064 0.000 1.153 306 T CB -0.463 68.361 68.868 -0.074 0.000 0.863 306 T HN 0.299 nan 8.240 nan 0.000 0.428 307 M N -0.120 119.461 119.600 -0.032 0.000 2.106 307 M HA -0.078 4.402 4.480 -0.000 0.000 0.259 307 M C 2.006 178.261 176.300 -0.076 0.000 1.068 307 M CA 1.798 57.049 55.300 -0.083 0.000 1.100 307 M CB -0.582 31.943 32.600 -0.125 0.000 1.351 307 M HN 0.186 nan 8.290 nan 0.000 0.404 308 F N 0.390 120.344 119.950 0.007 0.000 2.134 308 F HA -0.203 4.323 4.527 -0.000 0.000 0.299 308 F C 2.384 178.250 175.800 0.110 0.000 1.097 308 F CA 1.524 59.582 58.000 0.096 0.000 1.264 308 F CB -0.217 38.864 39.000 0.135 0.000 1.001 308 F HN 0.165 nan 8.300 nan 0.000 0.479 309 E N 0.261 120.449 120.200 -0.020 0.000 2.072 309 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 309 E C 2.252 178.781 176.600 -0.118 0.000 0.985 309 E CA 1.313 57.494 56.400 -0.364 0.000 0.801 309 E CB -0.149 29.212 29.700 -0.565 0.000 0.750 309 E HN 0.399 nan 8.360 nan 0.000 0.452 310 I N 1.025 121.543 120.570 -0.086 0.000 2.163 310 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 310 I C 1.834 177.929 176.117 -0.036 0.000 1.081 310 I CA 1.144 62.401 61.300 -0.072 0.000 1.353 310 I CB -0.340 37.605 38.000 -0.092 0.000 1.054 310 I HN 0.076 nan 8.210 nan 0.000 0.407 311 N N 0.229 118.913 118.700 -0.027 0.000 2.192 311 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 311 N C 1.728 177.279 175.510 0.068 0.000 1.013 311 N CA 1.236 54.284 53.050 -0.005 0.000 0.863 311 N CB -0.178 38.289 38.487 -0.034 0.000 0.990 311 N HN 0.114 nan 8.380 nan 0.000 0.430 312 V N -0.297 119.704 119.914 0.145 0.000 2.283 312 V HA 0.010 4.130 4.120 -0.000 0.000 0.243 312 V C 1.705 177.863 176.094 0.106 0.000 1.039 312 V CA 1.562 63.981 62.300 0.198 0.000 1.016 312 V CB -1.291 30.745 31.823 0.355 0.000 0.650 312 V HN 0.589 nan 8.190 nan 0.000 0.449 313 G N 0.514 109.350 108.800 0.060 0.000 2.566 313 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.280 313 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.280 313 G C 0.354 175.272 174.900 0.030 0.000 1.225 313 G CA 0.446 45.558 45.100 0.019 0.000 0.966 313 G HN 0.369 nan 8.290 nan 0.000 0.560 314 D N 1.273 121.684 120.400 0.017 0.000 2.309 314 D HA 0.064 4.704 4.640 -0.000 0.000 0.212 314 D C 1.705 178.024 176.300 0.031 0.000 0.968 314 D CA 1.406 55.416 54.000 0.017 0.000 0.882 314 D CB -0.671 40.133 40.800 0.007 0.000 0.918 314 D HN 0.558 nan 8.370 nan 0.000 0.503 315 T N 3.555 118.135 114.554 0.043 0.000 2.891 315 T HA 0.028 4.378 4.350 -0.000 0.000 0.296 315 T C -2.259 172.477 174.700 0.060 0.000 1.025 315 T CA -0.772 61.357 62.100 0.049 0.000 1.149 315 T CB 0.476 69.381 68.868 0.063 0.000 1.007 315 T HN 0.071 nan 8.240 nan 0.000 0.528 316 P HA 0.168 nan 4.420 nan 0.000 0.250 316 P C -0.522 176.816 177.300 0.063 0.000 1.161 316 P CA 0.326 63.452 63.100 0.044 0.000 0.863 316 P CB -0.435 31.282 31.700 0.028 0.000 0.827 317 S N 1.787 117.535 115.700 0.079 0.000 2.502 317 S HA 0.620 5.090 4.470 -0.000 0.000 0.304 317 S C 0.413 175.059 174.600 0.076 0.000 1.097 317 S CA -0.538 57.724 58.200 0.103 0.000 1.045 317 S CB 1.321 64.621 63.200 0.167 0.000 1.019 317 S HN 0.281 nan 8.310 nan 0.000 0.481 318 V N 3.201 123.151 119.914 0.058 0.000 2.894 318 V HA 0.620 4.740 4.120 -0.000 0.000 0.373 318 V C -0.313 175.794 176.094 0.021 0.000 1.286 318 V CA -0.330 61.992 62.300 0.037 0.000 1.331 318 V CB -0.588 31.249 31.823 0.024 0.000 1.415 318 V HN 0.676 nan 8.190 nan 0.000 0.585 319 L N 1.820 123.062 121.223 0.032 0.000 2.307 319 L HA 0.766 5.106 4.340 -0.000 0.000 0.284 319 L C 1.012 177.904 176.870 0.037 0.000 1.023 319 L CA -0.209 54.609 54.840 -0.038 0.000 0.810 319 L CB 1.517 43.448 42.059 -0.213 0.000 1.231 319 L HN 0.494 nan 8.230 nan 0.000 0.423 320 T N 0.215 114.765 114.554 -0.007 0.000 2.898 320 T HA 0.379 4.728 4.350 -0.000 0.000 0.301 320 T C 1.137 175.906 174.700 0.116 0.000 1.049 320 T CA 0.229 62.349 62.100 0.033 0.000 1.095 320 T CB 0.548 69.411 68.868 -0.008 0.000 0.976 320 T HN 0.725 nan 8.240 nan 0.000 0.539 321 K N 0.777 121.246 120.400 0.114 0.000 2.283 321 K HA 0.245 4.565 4.320 -0.000 0.000 0.202 321 K C 2.327 178.969 176.600 0.070 0.000 1.048 321 K CA 1.786 58.148 56.287 0.124 0.000 0.948 321 K CB -1.435 31.083 32.500 0.029 0.000 0.742 321 K HN 0.951 nan 8.250 nan 0.000 0.458 322 E N 0.583 120.795 120.200 0.020 0.000 2.072 322 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 322 E C 2.156 178.722 176.600 -0.056 0.000 0.985 322 E CA 1.629 58.018 56.400 -0.018 0.000 0.801 322 E CB -1.543 28.141 29.700 -0.027 0.000 0.750 322 E HN 0.827 nan 8.360 nan 0.000 0.452 323 D N -1.266 119.082 120.400 -0.088 0.000 2.219 323 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 323 D C 1.886 177.991 176.300 -0.325 0.000 0.970 323 D CA 1.119 54.996 54.000 -0.204 0.000 0.851 323 D CB -0.691 39.965 40.800 -0.240 0.000 0.943 323 D HN 0.636 nan 8.370 nan 0.000 0.488 324 Y N 0.047 120.211 120.300 -0.227 0.000 2.263 324 Y HA 0.059 4.609 4.550 -0.000 0.000 0.292 324 Y C 3.417 179.164 175.900 -0.254 0.000 1.130 324 Y CA 2.034 59.967 58.100 -0.277 0.000 1.179 324 Y CB -0.059 38.296 38.460 -0.174 0.000 0.998 324 Y HN 0.299 nan 8.280 nan 0.000 0.532 325 R N -0.023 120.468 120.500 -0.015 0.000 2.120 325 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 325 R C 2.052 178.283 176.300 -0.115 0.000 1.123 325 R CA 1.989 58.059 56.100 -0.050 0.000 0.975 325 R CB -2.008 28.273 30.300 -0.032 0.000 0.866 325 R HN 0.352 nan 8.270 nan 0.000 0.446 326 T N 1.613 116.070 114.554 -0.162 0.000 2.652 326 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 326 T C 2.118 176.650 174.700 -0.279 0.000 1.039 326 T CA 1.534 63.518 62.100 -0.193 0.000 1.153 326 T CB -0.315 68.432 68.868 -0.201 0.000 0.863 326 T HN 0.370 nan 8.240 nan 0.000 0.428 327 L N 0.722 121.670 121.223 -0.459 0.000 2.042 327 L HA -0.042 4.297 4.340 -0.000 0.000 0.210 327 L C 3.054 179.583 176.870 -0.567 0.000 1.076 327 L CA 1.464 55.840 54.840 -0.773 0.000 0.749 327 L CB -1.164 40.001 42.059 -1.490 0.000 0.893 327 L HN 0.373 nan 8.230 nan 0.000 0.432 328 G N -0.302 108.321 108.800 -0.295 0.000 2.459 328 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.217 328 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.217 328 G C 1.770 176.641 174.900 -0.048 0.000 1.183 328 G CA 0.854 45.932 45.100 -0.035 0.000 0.776 328 G HN 0.470 nan 8.290 nan 0.000 0.552 329 A N 0.463 123.235 122.820 -0.081 0.000 1.978 329 A HA -0.020 4.300 4.320 -0.000 0.000 0.220 329 A C 2.328 179.873 177.584 -0.065 0.000 1.170 329 A CA 2.173 54.176 52.037 -0.057 0.000 0.636 329 A CB -0.351 18.612 19.000 -0.062 0.000 0.810 329 A HN 0.533 nan 8.150 nan 0.000 0.448 330 M N 0.387 119.914 119.600 -0.122 0.000 2.562 330 M HA -0.017 4.463 4.480 -0.000 0.000 0.257 330 M C 0.963 177.175 176.300 -0.147 0.000 1.099 330 M CA 1.947 57.168 55.300 -0.131 0.000 1.099 330 M CB -0.206 32.277 32.600 -0.195 0.000 1.427 330 M HN 0.309 nan 8.290 nan 0.000 0.489 331 T N -2.070 112.394 114.554 -0.150 0.000 3.331 331 T HA 0.333 4.683 4.350 -0.000 0.000 0.282 331 T C -0.196 174.539 174.700 0.058 0.000 1.010 331 T CA -0.667 61.257 62.100 -0.294 0.000 0.928 331 T CB -0.417 68.212 68.868 -0.399 0.000 1.154 331 T HN 0.348 nan 8.240 nan 0.000 0.516 332 E N 1.160 121.422 120.200 0.104 0.000 2.502 332 E HA 0.288 4.638 4.350 -0.000 0.000 0.261 332 E C 1.357 178.116 176.600 0.265 0.000 0.974 332 E CA 1.428 57.920 56.400 0.154 0.000 0.936 332 E CB 0.366 30.126 29.700 0.100 0.000 0.926 332 E HN 0.681 nan 8.360 nan 0.000 0.459 333 G N 2.887 111.815 108.800 0.213 0.000 2.284 333 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.230 333 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.230 333 G C -0.134 174.867 174.900 0.168 0.000 1.021 333 G CA -0.110 45.092 45.100 0.169 0.000 0.619 333 G HN 0.475 nan 8.290 nan 0.000 0.510 334 Y N 2.853 123.185 120.300 0.053 0.000 2.497 334 Y HA 0.438 4.988 4.550 -0.000 0.000 0.334 334 Y C 1.459 177.372 175.900 0.022 0.000 1.199 334 Y CA 0.001 58.128 58.100 0.044 0.000 1.425 334 Y CB 0.844 39.343 38.460 0.065 0.000 1.291 334 Y HN 0.475 nan 8.280 nan 0.000 0.562 335 S N 0.464 116.226 115.700 0.102 0.000 2.693 335 S HA 0.418 4.888 4.470 -0.000 0.000 0.276 335 S C 1.388 176.015 174.600 0.044 0.000 1.192 335 S CA -0.438 57.793 58.200 0.052 0.000 0.994 335 S CB 1.336 64.544 63.200 0.014 0.000 1.012 335 S HN 0.874 nan 8.310 nan 0.000 0.550 336 G N 0.499 109.303 108.800 0.007 0.000 2.450 336 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 336 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 336 G C 1.520 176.404 174.900 -0.027 0.000 1.130 336 G CA 0.938 46.022 45.100 -0.027 0.000 0.760 336 G HN 0.740 nan 8.290 nan 0.000 0.557 337 S N 0.361 116.064 115.700 0.005 0.000 2.335 337 S HA -0.108 4.362 4.470 -0.000 0.000 0.217 337 S C 2.097 176.706 174.600 0.015 0.000 1.032 337 S CA 1.554 59.762 58.200 0.013 0.000 0.985 337 S CB -0.417 62.798 63.200 0.025 0.000 0.896 337 S HN 0.321 nan 8.310 nan 0.000 0.445 338 D N 1.415 121.832 120.400 0.030 0.000 2.191 338 D HA -0.166 4.473 4.640 -0.000 0.000 0.190 338 D C 1.836 178.211 176.300 0.124 0.000 1.007 338 D CA 1.645 55.687 54.000 0.069 0.000 0.865 338 D CB -0.559 40.271 40.800 0.049 0.000 0.929 338 D HN 0.476 nan 8.370 nan 0.000 0.447 339 I N 0.833 121.436 120.570 0.056 0.000 2.226 339 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 339 I C 2.498 178.516 176.117 -0.165 0.000 1.100 339 I CA 1.021 62.236 61.300 -0.142 0.000 1.374 339 I CB -0.197 37.566 38.000 -0.397 0.000 1.057 339 I HN -0.055 nan 8.210 nan 0.000 0.413 340 A N 0.358 123.115 122.820 -0.104 0.000 1.908 340 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 340 A C 2.440 180.015 177.584 -0.016 0.000 1.181 340 A CA 1.907 53.904 52.037 -0.067 0.000 0.627 340 A CB -1.052 17.919 19.000 -0.048 0.000 0.818 340 A HN 0.252 nan 8.150 nan 0.000 0.445 341 V N -0.515 119.406 119.914 0.012 0.000 2.332 341 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 341 V C 2.587 178.711 176.094 0.050 0.000 1.055 341 V CA 2.055 64.374 62.300 0.032 0.000 1.038 341 V CB -0.695 31.154 31.823 0.044 0.000 0.651 341 V HN 0.396 nan 8.190 nan 0.000 0.450 342 V N -0.457 119.508 119.914 0.085 0.000 2.261 342 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 342 V C 2.398 178.564 176.094 0.120 0.000 1.047 342 V CA 2.153 64.537 62.300 0.139 0.000 1.015 342 V CB -0.398 31.568 31.823 0.239 0.000 0.642 342 V HN 0.401 nan 8.190 nan 0.000 0.446 343 V N 0.219 120.204 119.914 0.119 0.000 2.287 343 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 343 V C 2.932 179.039 176.094 0.022 0.000 1.053 343 V CA 2.663 65.052 62.300 0.149 0.000 1.027 343 V CB -1.237 30.685 31.823 0.165 0.000 0.646 343 V HN 0.693 nan 8.190 nan 0.000 0.447 344 K N -0.111 120.294 120.400 0.009 0.000 2.103 344 K HA -0.319 4.001 4.320 -0.000 0.000 0.207 344 K C 1.811 178.389 176.600 -0.036 0.000 1.048 344 K CA 2.238 58.517 56.287 -0.013 0.000 0.930 344 K CB -1.085 31.412 32.500 -0.006 0.000 0.716 344 K HN 0.615 nan 8.250 nan 0.000 0.444 345 D N -0.373 120.009 120.400 -0.029 0.000 2.097 345 D HA -0.001 4.639 4.640 -0.000 0.000 0.195 345 D C 2.160 178.391 176.300 -0.114 0.000 0.989 345 D CA 1.630 55.601 54.000 -0.048 0.000 0.827 345 D CB -0.131 40.659 40.800 -0.018 0.000 0.966 345 D HN 0.444 nan 8.370 nan 0.000 0.456 346 A N 0.145 122.852 122.820 -0.188 0.000 1.902 346 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 346 A C 2.364 179.735 177.584 -0.355 0.000 1.181 346 A CA 1.057 52.844 52.037 -0.416 0.000 0.623 346 A CB -0.818 17.612 19.000 -0.950 0.000 0.818 346 A HN 0.361 nan 8.150 nan 0.000 0.443 347 L N -1.199 119.885 121.223 -0.231 0.000 2.275 347 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 347 L C 2.078 178.881 176.870 -0.112 0.000 1.119 347 L CA 0.539 55.293 54.840 -0.143 0.000 0.790 347 L CB -0.476 41.544 42.059 -0.064 0.000 0.919 347 L HN 0.302 nan 8.230 nan 0.000 0.443 348 M N -0.676 118.860 119.600 -0.107 0.000 2.618 348 M HA -0.063 4.416 4.480 -0.000 0.000 0.240 348 M C 1.832 178.071 176.300 -0.102 0.000 1.123 348 M CA 0.887 56.133 55.300 -0.090 0.000 1.060 348 M CB -0.422 32.136 32.600 -0.071 0.000 1.535 348 M HN 0.168 nan 8.290 nan 0.000 0.507 349 Q N 0.878 120.603 119.800 -0.125 0.000 2.062 349 Q HA 0.008 4.348 4.340 -0.000 0.000 0.196 349 Q C -0.772 175.165 176.000 -0.104 0.000 0.967 349 Q CA 1.597 57.329 55.803 -0.119 0.000 0.832 349 Q CB -1.113 27.538 28.738 -0.145 0.000 0.899 349 Q HN 0.226 nan 8.270 nan 0.000 0.442 350 P HA -0.189 nan 4.420 nan 0.000 0.215 350 P C 1.025 178.271 177.300 -0.091 0.000 1.157 350 P CA 1.378 64.430 63.100 -0.079 0.000 0.874 350 P CB -0.092 31.570 31.700 -0.063 0.000 0.790 351 I N -0.341 120.166 120.570 -0.106 0.000 2.179 351 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 351 I C 3.140 179.152 176.117 -0.176 0.000 1.088 351 I CA 2.379 63.593 61.300 -0.144 0.000 1.357 351 I CB -1.064 36.856 38.000 -0.133 0.000 1.051 351 I HN -0.146 nan 8.210 nan 0.000 0.409 352 R N 1.239 121.658 120.500 -0.135 0.000 2.127 352 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 352 R C 2.344 178.575 176.300 -0.114 0.000 1.134 352 R CA 1.992 58.020 56.100 -0.120 0.000 0.975 352 R CB -1.877 28.372 30.300 -0.085 0.000 0.865 352 R HN 0.531 nan 8.270 nan 0.000 0.447 353 K N 0.419 120.755 120.400 -0.107 0.000 2.288 353 K HA 0.262 4.582 4.320 -0.000 0.000 0.201 353 K C 2.101 178.635 176.600 -0.110 0.000 1.048 353 K CA 1.233 57.462 56.287 -0.097 0.000 0.956 353 K CB -0.431 32.019 32.500 -0.084 0.000 0.746 353 K HN 0.560 nan 8.250 nan 0.000 0.461 354 I N 1.462 121.952 120.570 -0.134 0.000 2.333 354 I HA -0.260 3.910 4.170 -0.000 0.000 0.246 354 I C 2.973 178.936 176.117 -0.258 0.000 1.106 354 I CA 1.481 62.709 61.300 -0.119 0.000 1.411 354 I CB 0.163 38.071 38.000 -0.155 0.000 1.082 354 I HN 0.565 nan 8.210 nan 0.000 0.420 355 Q N 0.210 119.755 119.800 -0.426 0.000 2.245 355 Q HA -0.046 4.293 4.340 -0.000 0.000 0.201 355 Q C 2.231 178.245 176.000 0.024 0.000 0.955 355 Q CA 1.427 56.992 55.803 -0.395 0.000 0.870 355 Q CB -0.469 28.062 28.738 -0.346 0.000 0.945 355 Q HN 0.485 nan 8.270 nan 0.000 0.461 356 S N 1.726 117.414 115.700 -0.021 0.000 2.419 356 S HA 0.191 4.660 4.470 -0.000 0.000 0.233 356 S C 1.317 175.947 174.600 0.050 0.000 1.016 356 S CA 0.751 58.964 58.200 0.022 0.000 0.974 356 S CB -0.371 62.818 63.200 -0.018 0.000 0.786 356 S HN 0.595 nan 8.310 nan 0.000 0.492 357 A N 0.959 123.795 122.820 0.026 0.000 2.425 357 A HA 0.484 4.803 4.320 -0.000 0.000 0.242 357 A C 1.299 178.949 177.584 0.111 0.000 1.077 357 A CA 0.747 52.758 52.037 -0.042 0.000 0.781 357 A CB 0.175 18.958 19.000 -0.362 0.000 1.020 357 A HN 0.674 nan 8.150 nan 0.000 0.494 358 T N -1.940 112.662 114.554 0.080 0.000 3.009 358 T HA 0.324 4.673 4.350 -0.000 0.000 0.267 358 T C 0.046 174.703 174.700 -0.073 0.000 0.942 358 T CA 0.269 62.434 62.100 0.109 0.000 0.883 358 T CB -0.160 68.794 68.868 0.144 0.000 1.192 358 T HN 0.706 nan 8.240 nan 0.000 0.524 359 H N -0.359 118.676 119.070 -0.059 0.000 2.851 359 H HA 0.735 5.290 4.556 -0.000 0.000 0.372 359 H C -1.646 173.552 175.328 -0.217 0.000 1.158 359 H CA -1.066 54.975 56.048 -0.012 0.000 1.159 359 H CB 1.406 31.148 29.762 -0.033 0.000 1.757 359 H HN 0.110 nan 8.280 nan 0.000 0.546 360 F N 0.189 120.220 119.950 0.135 0.000 2.599 360 F HA 0.683 5.210 4.527 -0.000 0.000 0.311 360 F C -0.001 175.842 175.800 0.072 0.000 1.076 360 F CA -0.797 57.257 58.000 0.090 0.000 0.937 360 F CB 1.681 40.722 39.000 0.070 0.000 1.282 360 F HN 0.544 nan 8.300 nan 0.000 0.460 361 K N -0.471 120.072 120.400 0.237 0.000 2.345 361 K HA 0.627 4.947 4.320 -0.000 0.000 0.255 361 K C -0.809 175.870 176.600 0.132 0.000 0.934 361 K CA -0.315 56.058 56.287 0.142 0.000 0.801 361 K CB 0.523 33.072 32.500 0.081 0.000 1.137 361 K HN 0.896 nan 8.250 nan 0.000 0.424 362 D N 1.204 121.662 120.400 0.097 0.000 2.455 362 D HA 0.462 5.101 4.640 -0.000 0.000 0.234 362 D C 0.624 176.957 176.300 0.055 0.000 1.224 362 D CA 0.244 54.287 54.000 0.072 0.000 0.999 362 D CB 0.112 40.944 40.800 0.052 0.000 1.072 362 D HN 1.267 nan 8.370 nan 0.000 0.514 363 V N 0.959 120.908 119.914 0.058 0.000 1.935 363 V HA 0.565 4.685 4.120 -0.000 0.000 0.262 363 V C 1.540 177.654 176.094 0.034 0.000 1.726 363 V CA 0.281 62.606 62.300 0.042 0.000 1.656 363 V CB -1.061 30.787 31.823 0.042 0.000 1.532 363 V HN 0.847 nan 8.190 nan 0.000 0.509 364 S N 2.770 118.488 115.700 0.030 0.000 2.571 364 S HA 0.490 4.960 4.470 -0.000 0.000 0.297 364 S C 1.041 175.652 174.600 0.019 0.000 1.234 364 S CA 0.497 58.711 58.200 0.023 0.000 1.120 364 S CB -0.795 62.417 63.200 0.020 0.000 0.923 364 S HN 1.743 nan 8.310 nan 0.000 0.504 372 K N 4.307 124.722 120.400 0.025 0.000 2.695 372 K HA 0.317 4.637 4.320 -0.000 0.000 0.255 372 K C -1.153 175.481 176.600 0.057 0.000 1.016 372 K CA -0.538 55.767 56.287 0.031 0.000 0.928 372 K CB 1.627 34.145 32.500 0.030 0.000 1.235 372 K HN 0.325 nan 8.250 nan 0.000 0.467 373 L N 2.603 123.864 121.223 0.062 0.000 2.276 373 L HA 0.518 4.858 4.340 -0.000 0.000 0.286 373 L C 0.731 177.766 176.870 0.275 0.000 1.061 373 L CA -0.087 54.838 54.840 0.140 0.000 0.807 373 L CB 1.319 43.403 42.059 0.042 0.000 1.177 373 L HN 0.736 nan 8.230 nan 0.000 0.429 374 T N 2.844 117.593 114.554 0.325 0.000 2.885 374 T HA 0.687 5.037 4.350 -0.000 0.000 0.285 374 T C -2.630 172.172 174.700 0.170 0.000 1.019 374 T CA -2.249 60.012 62.100 0.269 0.000 1.010 374 T CB 1.274 70.210 68.868 0.112 0.000 1.022 374 T HN 0.154 nan 8.240 nan 0.000 0.466 375 P HA 0.292 nan 4.420 nan 0.000 0.267 375 P C -0.075 177.035 177.300 -0.317 0.000 1.200 375 P CA -0.069 62.665 63.100 -0.609 0.000 0.772 375 P CB 0.920 32.392 31.700 -0.380 0.000 0.855 376 S N 0.833 116.335 115.700 -0.331 0.000 3.287 376 S HA 0.807 5.277 4.470 -0.000 0.000 0.324 376 S C -0.898 173.621 174.600 -0.135 0.000 1.205 376 S CA -0.426 57.681 58.200 -0.155 0.000 1.020 376 S CB 0.761 63.916 63.200 -0.075 0.000 1.398 376 S HN 0.428 nan 8.310 nan 0.000 0.679 377 S N -0.272 115.339 115.700 -0.149 0.000 2.618 377 S HA 0.693 5.163 4.470 -0.000 0.000 0.277 377 S C -2.572 171.743 174.600 -0.476 0.000 1.138 377 S CA -1.209 56.834 58.200 -0.262 0.000 0.844 377 S CB 0.890 63.990 63.200 -0.166 0.000 1.127 377 S HN 0.447 nan 8.310 nan 0.000 0.474 378 P HA -0.181 nan 4.420 nan 0.000 0.233 378 P C 0.720 177.828 177.300 -0.320 0.000 1.100 378 P CA 2.752 65.473 63.100 -0.631 0.000 1.009 378 P CB -0.335 31.206 31.700 -0.266 0.000 0.759 379 G N -2.142 106.552 108.800 -0.178 0.000 4.341 379 G HA2 0.095 4.055 3.960 -0.000 0.000 0.252 379 G HA3 0.095 4.055 3.960 -0.000 0.000 0.252 379 G C -0.088 174.781 174.900 -0.051 0.000 2.181 379 G CA -0.312 44.745 45.100 -0.072 0.000 0.602 379 G HN -0.034 nan 8.290 nan 0.000 0.346 380 D N 1.174 121.543 120.400 -0.051 0.000 1.989 380 D HA -0.047 4.593 4.640 -0.000 0.000 0.259 380 D C 1.652 177.944 176.300 -0.013 0.000 0.992 380 D CA 1.816 55.796 54.000 -0.033 0.000 0.912 380 D CB 0.528 41.307 40.800 -0.035 0.000 1.083 380 D HN 0.412 nan 8.370 nan 0.000 0.441 381 D N -1.406 118.993 120.400 -0.003 0.000 2.725 381 D HA 0.127 4.767 4.640 -0.000 0.000 0.269 381 D C 0.949 177.259 176.300 0.018 0.000 1.018 381 D CA 0.290 54.294 54.000 0.007 0.000 0.956 381 D CB -0.264 40.540 40.800 0.007 0.000 1.141 381 D HN 0.266 nan 8.370 nan 0.000 0.478 382 G N -0.039 108.778 108.800 0.029 0.000 4.566 382 G HA2 0.564 4.524 3.960 -0.000 0.000 0.276 382 G HA3 0.564 4.524 3.960 -0.000 0.000 0.276 382 G C -0.665 174.275 174.900 0.066 0.000 1.248 382 G CA -0.162 44.964 45.100 0.043 0.000 0.858 382 G HN 0.461 nan 8.290 nan 0.000 0.549 383 A N 0.939 123.804 122.820 0.075 0.000 2.309 383 A HA 0.837 5.157 4.320 -0.000 0.000 0.298 383 A C -0.310 177.369 177.584 0.160 0.000 1.165 383 A CA -0.376 51.736 52.037 0.125 0.000 0.821 383 A CB 0.703 19.770 19.000 0.111 0.000 1.102 383 A HN 0.471 nan 8.150 nan 0.000 0.500 384 I N 1.935 122.614 120.570 0.182 0.000 2.406 384 I HA 0.197 4.367 4.170 -0.000 0.000 0.290 384 I C -0.094 176.066 176.117 0.072 0.000 0.999 384 I CA -0.316 61.062 61.300 0.131 0.000 1.124 384 I CB 1.920 39.980 38.000 0.100 0.000 1.289 384 I HN 0.696 nan 8.210 nan 0.000 0.441 385 E N 8.782 128.956 120.200 -0.044 0.000 1.791 385 E HA 0.230 4.580 4.350 -0.000 0.000 0.263 385 E C -0.449 176.050 176.600 -0.169 0.000 1.213 385 E CA -0.029 56.153 56.400 -0.363 0.000 0.991 385 E CB 0.062 29.602 29.700 -0.268 0.000 1.068 385 E HN 0.553 nan 8.360 nan 0.000 0.417 386 M N -1.531 118.020 119.600 -0.082 0.000 2.704 386 M HA 0.644 5.124 4.480 -0.000 0.000 0.284 386 M C -0.761 175.575 176.300 0.060 0.000 1.275 386 M CA -0.972 54.328 55.300 -0.000 0.000 0.811 386 M CB 1.810 34.422 32.600 0.019 0.000 1.741 386 M HN 0.086 nan 8.290 nan 0.000 0.458 387 S N 1.323 117.015 115.700 -0.013 0.000 2.429 387 S HA 0.375 4.845 4.470 -0.000 0.000 0.302 387 S C 0.442 174.982 174.600 -0.101 0.000 1.115 387 S CA -0.911 57.257 58.200 -0.055 0.000 1.095 387 S CB -0.069 63.027 63.200 -0.174 0.000 0.987 387 S HN 1.015 nan 8.310 nan 0.000 0.474 388 W N 2.395 123.705 121.300 0.015 0.000 2.387 388 W HA -0.127 4.533 4.660 -0.000 0.000 0.272 388 W C 0.688 177.142 176.519 -0.109 0.000 1.224 388 W CA 1.408 58.681 57.345 -0.120 0.000 1.210 388 W CB -1.114 28.414 29.460 0.112 0.000 1.125 388 W HN 0.541 nan 8.180 nan 0.000 0.572 389 T N 1.051 115.155 114.554 -0.750 0.000 3.072 389 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 389 T C 0.701 175.211 174.700 -0.316 0.000 1.127 389 T CA 1.455 63.076 62.100 -0.798 0.000 1.107 389 T CB -0.331 67.915 68.868 -1.036 0.000 0.910 389 T HN 0.100 nan 8.240 nan 0.000 0.513 390 D N 0.307 120.569 120.400 -0.231 0.000 2.431 390 D HA 0.268 4.908 4.640 -0.000 0.000 0.213 390 D C 0.143 176.370 176.300 -0.121 0.000 1.130 390 D CA -0.118 53.792 54.000 -0.151 0.000 0.834 390 D CB 0.476 41.192 40.800 -0.140 0.000 0.985 390 D HN 0.420 nan 8.370 nan 0.000 0.504 391 I N 1.577 122.071 120.570 -0.127 0.000 2.529 391 I HA 0.014 4.184 4.170 -0.000 0.000 0.284 391 I C 0.979 177.060 176.117 -0.062 0.000 1.082 391 I CA -0.214 61.008 61.300 -0.130 0.000 1.406 391 I CB 0.953 38.822 38.000 -0.219 0.000 1.405 391 I HN -0.298 nan 8.210 nan 0.000 0.548 392 E N 3.676 123.844 120.200 -0.054 0.000 2.415 392 E HA 0.055 4.405 4.350 -0.000 0.000 0.262 392 E C 0.872 177.463 176.600 -0.014 0.000 1.038 392 E CA 0.036 56.419 56.400 -0.028 0.000 0.921 392 E CB 0.922 30.607 29.700 -0.026 0.000 0.950 392 E HN 0.755 nan 8.360 nan 0.000 0.438 393 A N 3.692 126.512 122.820 0.000 0.000 1.940 393 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 393 A C 1.483 179.070 177.584 0.004 0.000 1.176 393 A CA 1.967 54.009 52.037 0.010 0.000 0.631 393 A CB -0.325 18.684 19.000 0.014 0.000 0.814 393 A HN 0.770 nan 8.150 nan 0.000 0.446 394 D N -0.547 119.853 120.400 -0.000 0.000 2.349 394 D HA -0.048 4.592 4.640 -0.000 0.000 0.224 394 D C 0.852 177.151 176.300 -0.002 0.000 1.029 394 D CA 0.607 54.607 54.000 0.000 0.000 0.879 394 D CB -0.320 40.480 40.800 0.000 0.000 0.906 394 D HN 0.637 nan 8.370 nan 0.000 0.528 395 E N -0.248 119.947 120.200 -0.010 0.000 2.501 395 E HA 0.140 4.490 4.350 -0.000 0.000 0.200 395 E C -0.286 176.303 176.600 -0.017 0.000 1.016 395 E CA -0.397 55.994 56.400 -0.015 0.000 0.921 395 E CB 0.665 30.347 29.700 -0.030 0.000 1.034 395 E HN 0.078 nan 8.360 nan 0.000 0.468 396 L N 1.337 122.556 121.223 -0.007 0.000 2.272 396 L HA 0.301 4.641 4.340 -0.000 0.000 0.289 396 L C -0.035 176.853 176.870 0.031 0.000 1.032 396 L CA -0.318 54.525 54.840 0.005 0.000 0.810 396 L CB 0.546 42.609 42.059 0.006 0.000 1.205 396 L HN -0.204 nan 8.230 nan 0.000 0.422 397 K N 4.369 124.804 120.400 0.059 0.000 2.165 397 K HA 0.143 4.462 4.320 -0.000 0.000 0.270 397 K C 0.075 176.705 176.600 0.049 0.000 1.091 397 K CA -0.062 56.260 56.287 0.058 0.000 1.019 397 K CB -1.331 31.215 32.500 0.077 0.000 1.101 397 K HN 0.762 nan 8.250 nan 0.000 0.397 398 E N 3.479 123.697 120.200 0.031 0.000 2.311 398 E HA 0.056 4.405 4.350 -0.000 0.000 0.247 398 E C -1.966 174.645 176.600 0.018 0.000 1.215 398 E CA -1.435 54.977 56.400 0.020 0.000 0.957 398 E CB -0.413 29.295 29.700 0.014 0.000 1.020 398 E HN 0.549 nan 8.360 nan 0.000 0.461 399 P HA 0.104 nan 4.420 nan 0.000 0.274 399 P C -0.536 176.768 177.300 0.007 0.000 1.246 399 P CA -0.310 62.796 63.100 0.011 0.000 0.795 399 P CB 0.780 32.481 31.700 0.002 0.000 1.006 400 D N 0.455 120.861 120.400 0.010 0.000 2.181 400 D HA 0.262 4.902 4.640 -0.000 0.000 0.248 400 D C 0.110 176.421 176.300 0.018 0.000 1.020 400 D CA -0.389 53.622 54.000 0.018 0.000 0.891 400 D CB 1.238 42.050 40.800 0.021 0.000 1.187 400 D HN 0.236 nan 8.370 nan 0.000 0.443 401 L N 1.786 123.032 121.223 0.039 0.000 2.477 401 L HA 0.228 4.567 4.340 -0.000 0.000 0.272 401 L C 1.212 178.128 176.870 0.077 0.000 1.157 401 L CA 0.446 55.323 54.840 0.063 0.000 0.889 401 L CB 0.092 42.235 42.059 0.140 0.000 1.158 401 L HN 0.475 nan 8.230 nan 0.000 0.473 402 T N 1.074 115.665 114.554 0.061 0.000 2.925 402 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 402 T C 1.405 176.177 174.700 0.121 0.000 1.021 402 T CA -0.044 62.086 62.100 0.050 0.000 1.042 402 T CB 0.918 69.792 68.868 0.011 0.000 1.037 402 T HN 0.427 nan 8.240 nan 0.000 0.481 403 I N 1.430 122.030 120.570 0.050 0.000 2.248 403 I HA 0.086 4.256 4.170 -0.000 0.000 0.248 403 I C 2.896 179.089 176.117 0.127 0.000 1.107 403 I CA 3.083 64.412 61.300 0.049 0.000 1.373 403 I CB -2.113 35.829 38.000 -0.097 0.000 1.055 403 I HN 0.993 nan 8.210 nan 0.000 0.418 404 K N 0.253 120.682 120.400 0.048 0.000 2.280 404 K HA -0.259 4.061 4.320 -0.000 0.000 0.202 404 K C 1.816 178.420 176.600 0.008 0.000 1.047 404 K CA 1.702 58.001 56.287 0.020 0.000 0.942 404 K CB -1.371 31.125 32.500 -0.007 0.000 0.739 404 K HN 0.813 nan 8.250 nan 0.000 0.457 405 D N -0.141 120.250 120.400 -0.016 0.000 2.123 405 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 405 D C 1.636 177.805 176.300 -0.219 0.000 0.992 405 D CA 1.324 55.224 54.000 -0.167 0.000 0.833 405 D CB -0.304 40.302 40.800 -0.323 0.000 0.954 405 D HN 0.571 nan 8.370 nan 0.000 0.455 406 F N 0.175 120.093 119.950 -0.053 0.000 2.293 406 F HA -0.044 4.483 4.527 0.000 0.000 0.297 406 F C 2.167 177.943 175.800 -0.040 0.000 1.089 406 F CA 0.058 58.037 58.000 -0.036 0.000 1.377 406 F CB -0.347 38.592 39.000 -0.102 0.000 1.051 406 F HN -0.092 nan 8.300 nan 0.000 0.511 407 L N 1.195 122.486 121.223 0.114 0.000 1.989 407 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 407 L C 2.757 179.649 176.870 0.037 0.000 1.071 407 L CA 2.461 57.328 54.840 0.044 0.000 0.749 407 L CB -1.895 40.172 42.059 0.012 0.000 0.890 407 L HN 0.179 nan 8.230 nan 0.000 0.431 408 K N -0.413 119.998 120.400 0.019 0.000 2.044 408 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 408 K C 2.228 178.846 176.600 0.030 0.000 1.049 408 K CA 1.907 58.202 56.287 0.013 0.000 0.927 408 K CB -1.502 30.992 32.500 -0.010 0.000 0.713 408 K HN 0.474 nan 8.250 nan 0.000 0.443 409 A N 0.451 123.291 122.820 0.033 0.000 1.930 409 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 409 A C 2.457 180.113 177.584 0.121 0.000 1.175 409 A CA 1.537 53.610 52.037 0.060 0.000 0.627 409 A CB -0.290 18.733 19.000 0.039 0.000 0.815 409 A HN 0.515 nan 8.150 nan 0.000 0.443 410 I N -0.694 119.953 120.570 0.130 0.000 2.286 410 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 410 I C 2.363 178.573 176.117 0.155 0.000 1.104 410 I CA 1.232 62.618 61.300 0.144 0.000 1.397 410 I CB -0.147 37.882 38.000 0.049 0.000 1.072 410 I HN 0.219 nan 8.210 nan 0.000 0.417 411 K N 0.752 121.211 120.400 0.098 0.000 2.211 411 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 411 K C 2.182 178.833 176.600 0.085 0.000 1.050 411 K CA 1.252 57.589 56.287 0.084 0.000 0.945 411 K CB -0.230 32.300 32.500 0.049 0.000 0.732 411 K HN 0.426 nan 8.250 nan 0.000 0.451 412 S N 1.436 117.186 115.700 0.082 0.000 2.363 412 S HA -0.020 4.450 4.470 -0.000 0.000 0.184 412 S C 1.292 175.948 174.600 0.093 0.000 1.256 412 S CA 1.306 59.549 58.200 0.071 0.000 1.818 412 S CB -1.402 61.831 63.200 0.055 0.000 0.781 412 S HN 0.405 nan 8.310 nan 0.000 0.371 413 T N 1.718 116.336 114.554 0.106 0.000 2.596 413 T HA 0.454 4.803 4.350 -0.000 0.000 0.252 413 T C 0.296 175.067 174.700 0.119 0.000 1.033 413 T CA 0.884 63.047 62.100 0.106 0.000 1.215 413 T CB -1.249 67.699 68.868 0.133 0.000 1.011 413 T HN 1.018 nan 8.240 nan 0.000 0.498 414 R N 4.027 124.531 120.500 0.005 0.000 2.536 414 R HA 0.739 5.079 4.340 -0.000 0.000 0.279 414 R C -2.367 173.755 176.300 -0.297 0.000 1.001 414 R CA -1.776 54.272 56.100 -0.087 0.000 1.027 414 R CB -0.821 29.463 30.300 -0.027 0.000 1.096 414 R HN 0.727 nan 8.270 nan 0.000 0.502 415 P HA 0.088 nan 4.420 nan 0.000 0.263 415 P C 0.893 178.054 177.300 -0.231 0.000 1.175 415 P CA 1.156 63.947 63.100 -0.515 0.000 0.761 415 P CB 0.660 32.152 31.700 -0.346 0.000 0.794 416 T N 2.128 116.574 114.554 -0.180 0.000 2.668 416 T HA 0.037 4.386 4.350 -0.000 0.000 0.262 416 T C 1.062 175.735 174.700 -0.044 0.000 1.045 416 T CA 1.690 63.741 62.100 -0.082 0.000 1.152 416 T CB -1.005 67.831 68.868 -0.053 0.000 0.864 416 T HN 0.441 nan 8.240 nan 0.000 0.419 417 V N 2.160 122.054 119.914 -0.034 0.000 2.427 417 V HA 0.584 4.704 4.120 -0.000 0.000 0.268 417 V C 0.401 176.503 176.094 0.014 0.000 1.046 417 V CA -0.273 62.034 62.300 0.012 0.000 0.970 417 V CB -1.126 30.719 31.823 0.036 0.000 1.001 417 V HN 0.894 nan 8.190 nan 0.000 0.476 418 N N 2.902 121.618 118.700 0.027 0.000 2.493 418 N HA 0.543 5.283 4.740 -0.000 0.000 0.275 418 N C 1.162 176.696 175.510 0.041 0.000 1.186 418 N CA 0.417 53.483 53.050 0.025 0.000 0.978 418 N CB 0.605 39.104 38.487 0.019 0.000 1.184 418 N HN 1.336 nan 8.380 nan 0.000 0.487 419 E N -0.501 119.720 120.200 0.034 0.000 2.219 419 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 419 E C 1.223 177.843 176.600 0.033 0.000 0.998 419 E CA 1.781 58.203 56.400 0.038 0.000 0.818 419 E CB -0.853 28.865 29.700 0.030 0.000 0.741 419 E HN 0.791 nan 8.360 nan 0.000 0.477 420 D N 0.788 121.201 120.400 0.022 0.000 2.097 420 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 420 D C 1.548 177.850 176.300 0.005 0.000 0.984 420 D CA 1.648 55.649 54.000 0.002 0.000 0.826 420 D CB -0.430 40.365 40.800 -0.007 0.000 0.973 420 D HN 0.545 nan 8.370 nan 0.000 0.460 421 D N 0.697 121.126 120.400 0.048 0.000 2.144 421 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 421 D C 2.194 178.594 176.300 0.167 0.000 0.978 421 D CA 0.332 54.400 54.000 0.112 0.000 0.833 421 D CB -0.284 40.617 40.800 0.167 0.000 0.961 421 D HN 0.146 nan 8.370 nan 0.000 0.470 422 L N 0.106 121.413 121.223 0.139 0.000 2.191 422 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 422 L C 2.163 179.110 176.870 0.128 0.000 1.103 422 L CA 0.511 55.450 54.840 0.165 0.000 0.769 422 L CB -0.177 41.965 42.059 0.137 0.000 0.908 422 L HN 0.126 nan 8.230 nan 0.000 0.438 423 L N -0.403 120.859 121.223 0.064 0.000 2.093 423 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 423 L C 2.537 179.410 176.870 0.004 0.000 1.085 423 L CA 1.287 56.140 54.840 0.022 0.000 0.755 423 L CB -0.234 41.816 42.059 -0.014 0.000 0.904 423 L HN 0.163 nan 8.230 nan 0.000 0.435 424 K N -0.880 119.486 120.400 -0.057 0.000 2.288 424 K HA -0.129 4.191 4.320 -0.000 0.000 0.201 424 K C 2.180 178.890 176.600 0.183 0.000 1.048 424 K CA 0.694 56.838 56.287 -0.238 0.000 0.956 424 K CB 0.230 32.203 32.500 -0.878 0.000 0.746 424 K HN 0.264 nan 8.250 nan 0.000 0.461 425 Q N 0.199 120.237 119.800 0.396 0.000 2.083 425 Q HA -0.146 4.194 4.340 -0.000 0.000 0.198 425 Q C 1.569 177.767 176.000 0.331 0.000 0.969 425 Q CA 1.318 57.434 55.803 0.523 0.000 0.838 425 Q CB 0.103 29.120 28.738 0.465 0.000 0.900 425 Q HN 0.448 nan 8.270 nan 0.000 0.436 426 E N 0.695 120.985 120.200 0.151 0.000 2.208 426 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 426 E C 2.023 178.679 176.600 0.092 0.000 0.988 426 E CA 0.409 56.839 56.400 0.049 0.000 0.828 426 E CB 0.108 29.811 29.700 0.005 0.000 0.763 426 E HN 0.333 nan 8.360 nan 0.000 0.478 427 Q N -0.108 119.768 119.800 0.126 0.000 2.050 427 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 427 Q C 1.837 177.949 176.000 0.186 0.000 0.980 427 Q CA 1.313 57.182 55.803 0.109 0.000 0.840 427 Q CB -0.156 28.626 28.738 0.075 0.000 0.898 427 Q HN 0.260 nan 8.270 nan 0.000 0.424 428 F N 0.797 120.869 119.950 0.205 0.000 2.154 428 F HA -0.268 4.259 4.527 -0.000 0.000 0.301 428 F C 2.057 177.956 175.800 0.164 0.000 1.087 428 F CA 1.834 59.997 58.000 0.271 0.000 1.274 428 F CB -0.291 38.855 39.000 0.243 0.000 1.009 428 F HN 0.018 nan 8.300 nan 0.000 0.485 429 T N 0.583 115.273 114.554 0.227 0.000 2.821 429 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 429 T C 1.963 176.655 174.700 -0.013 0.000 1.046 429 T CA 1.403 63.584 62.100 0.135 0.000 1.139 429 T CB -0.255 68.695 68.868 0.137 0.000 0.871 429 T HN 0.296 nan 8.240 nan 0.000 0.454 430 R N 1.621 122.098 120.500 -0.038 0.000 2.075 430 R HA -0.098 4.241 4.340 -0.000 0.000 0.230 430 R C 2.345 178.526 176.300 -0.200 0.000 1.140 430 R CA 1.981 58.027 56.100 -0.090 0.000 0.928 430 R CB -0.521 29.735 30.300 -0.074 0.000 0.834 430 R HN 0.550 nan 8.270 nan 0.000 0.429 431 D N -0.870 119.326 120.400 -0.339 0.000 2.277 431 D HA -0.090 4.549 4.640 -0.000 0.000 0.208 431 D C 1.139 176.883 176.300 -0.926 0.000 0.962 431 D CA 1.043 54.650 54.000 -0.655 0.000 0.865 431 D CB -0.060 40.227 40.800 -0.856 0.000 0.939 431 D HN 0.277 nan 8.370 nan 0.000 0.510 432 F N 0.242 119.936 119.950 -0.426 0.000 2.784 432 F HA 0.369 4.896 4.527 -0.000 0.000 0.316 432 F C 1.917 177.467 175.800 -0.417 0.000 1.026 432 F CA -0.439 57.226 58.000 -0.558 0.000 1.188 432 F CB -0.016 38.308 39.000 -1.128 0.000 0.999 432 F HN -0.027 nan 8.300 nan 0.000 0.605 433 G N 0.000 108.693 108.800 -0.179 0.000 5.446 433 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 433 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 433 G CA 0.000 45.132 45.100 0.053 0.000 0.502 433 G HN 0.000 nan 8.290 nan 0.000 0.925