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 1e8u_1_A DATA FIRST_RESID 124 DATA SEQUENCE GAPIHDPDFI GGIGKELIVD NASDVTSFYP SAFQEHLNFI PAPTTGSGcT DATA SEQUENCE RIPSFDMSAT HYcYTHNVIL SGcRDHSHSH QYLALGVLRT TATGRIFFST DATA SEQUENCE LRSISLDDTQ NRKScSVSAT PLGcDMLcSK VTETEEEDYN SAVPTLMAHG DATA SEQUENCE RLGFDGQYHE KDLDVTTLFE DWVANYPGVG GGSFIDGRVW FSVYGGLKPN DATA SEQUENCE SPSDTVQEGK YVIYKRYNDT cPDEQDYQIR MAKSSYKPGR FGGKRIQQAI DATA SEQUENCE LSIKVSTSLG EDPVLTVPPN TVTLMGAEGR ILTVGTSHFL YQRGSSYFSP DATA SEQUENCE ALLYPMTVSN KTATLHSPYT FNAFTRPGSI PcQASARcPN ScVTGVYTDP DATA SEQUENCE YPLIFYRNHT LRGVFGTMLD SEQARLNPAS AVFDSTSRSR ITRVSSSSTK DATA SEQUENCE AAYTTSTcFK VVKTNKTYcL SIAEISNTLF GEFRIVPLLV EILKND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 124 G C 0.000 174.268 174.900 -1.053 0.000 0.946 124 G CA 0.000 44.769 45.100 -0.551 0.000 0.502 125 A N 1.271 123.313 122.820 -1.296 0.000 2.545 125 A HA 0.526 4.846 4.320 -0.000 0.000 0.253 125 A C -0.402 176.804 177.584 -0.631 0.000 1.074 125 A CA -0.363 50.907 52.037 -1.278 0.000 0.760 125 A CB 0.429 19.014 19.000 -0.691 0.000 1.005 125 A HN 0.242 nan 8.150 nan 0.000 0.506 126 P HA -0.043 nan 4.420 nan 0.000 0.221 126 P C 0.002 177.158 177.300 -0.240 0.000 1.145 126 P CA 0.717 63.649 63.100 -0.280 0.000 0.795 126 P CB -0.351 31.232 31.700 -0.195 0.000 0.775 127 I N -2.853 117.540 120.570 -0.295 0.000 9.058 127 I HA -0.230 3.940 4.170 -0.000 0.000 0.126 127 I C 0.345 176.299 176.117 -0.272 0.000 1.865 127 I CA 0.036 61.164 61.300 -0.287 0.000 2.042 127 I CB -0.548 37.354 38.000 -0.164 0.000 3.943 127 I HN 0.213 nan 8.210 nan 0.000 0.170 128 H N 3.868 122.881 119.070 -0.094 0.000 2.603 128 H HA 0.217 4.773 4.556 -0.000 0.000 0.370 128 H C -0.300 175.011 175.328 -0.029 0.000 1.225 128 H CA -0.457 55.499 56.048 -0.153 0.000 1.410 128 H CB 0.400 30.020 29.762 -0.238 0.000 1.495 128 H HN 0.394 nan 8.280 nan 0.000 0.602 129 D N 2.227 122.730 120.400 0.172 0.000 2.449 129 D HA -0.028 4.612 4.640 -0.000 0.000 0.236 129 D C -1.127 175.294 176.300 0.201 0.000 1.149 129 D CA -1.275 52.829 54.000 0.173 0.000 0.878 129 D CB 0.404 41.319 40.800 0.192 0.000 1.198 129 D HN 0.326 nan 8.370 nan 0.000 0.446 130 P HA -0.163 nan 4.420 nan 0.000 0.224 130 P C 0.060 177.365 177.300 0.009 0.000 1.142 130 P CA 1.005 64.135 63.100 0.051 0.000 0.778 130 P CB 0.336 32.047 31.700 0.018 0.000 0.764 131 D N -0.887 119.478 120.400 -0.059 0.000 2.269 131 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 131 D C 1.214 177.278 176.300 -0.393 0.000 0.963 131 D CA 0.994 54.828 54.000 -0.277 0.000 0.864 131 D CB -0.645 39.869 40.800 -0.477 0.000 0.936 131 D HN 0.288 nan 8.370 nan 0.000 0.505 132 F N 0.664 120.592 119.950 -0.037 0.000 2.746 132 F HA 0.238 4.765 4.527 -0.000 0.000 0.297 132 F C 0.942 176.744 175.800 0.003 0.000 1.113 132 F CA -0.625 57.349 58.000 -0.044 0.000 1.367 132 F CB -0.403 38.490 39.000 -0.179 0.000 1.111 132 F HN -0.127 nan 8.300 nan 0.000 0.590 133 I N -0.246 120.425 120.570 0.169 0.000 2.906 133 I HA 0.254 4.424 4.170 -0.000 0.000 0.301 133 I C 1.260 177.435 176.117 0.097 0.000 1.221 133 I CA 0.783 62.158 61.300 0.125 0.000 1.435 133 I CB -0.154 37.894 38.000 0.079 0.000 1.345 133 I HN 0.405 nan 8.210 nan 0.000 0.558 134 G N 3.761 112.623 108.800 0.103 0.000 2.179 134 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 134 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 134 G C 0.728 175.687 174.900 0.100 0.000 0.977 134 G CA 0.139 45.290 45.100 0.085 0.000 0.641 134 G HN 1.370 nan 8.290 nan 0.000 0.533 135 G N -0.596 108.286 108.800 0.136 0.000 3.393 135 G HA2 0.512 4.472 3.960 -0.000 0.000 0.255 135 G HA3 0.512 4.472 3.960 -0.000 0.000 0.255 135 G C 0.283 175.310 174.900 0.211 0.000 1.097 135 G CA 0.024 45.226 45.100 0.170 0.000 0.780 135 G HN 0.411 nan 8.290 nan 0.000 0.540 136 I N 0.636 121.310 120.570 0.173 0.000 2.441 136 I HA 0.456 4.626 4.170 -0.000 0.000 0.295 136 I C 1.280 177.508 176.117 0.186 0.000 0.994 136 I CA -0.364 61.038 61.300 0.170 0.000 1.144 136 I CB 0.804 38.874 38.000 0.117 0.000 1.314 136 I HN 0.237 nan 8.210 nan 0.000 0.445 137 G N 4.970 113.915 108.800 0.241 0.000 2.258 137 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.274 137 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.274 137 G C 0.299 175.310 174.900 0.184 0.000 1.021 137 G CA 0.290 45.542 45.100 0.254 0.000 0.798 137 G HN 0.518 nan 8.290 nan 0.000 0.507 138 K N 0.141 120.635 120.400 0.157 0.000 2.258 138 K HA 0.444 4.764 4.320 -0.000 0.000 0.236 138 K C 0.382 176.986 176.600 0.006 0.000 1.008 138 K CA -0.876 55.446 56.287 0.058 0.000 0.869 138 K CB 0.967 33.495 32.500 0.047 0.000 1.171 138 K HN 0.416 nan 8.250 nan 0.000 0.447 139 E N 1.801 121.888 120.200 -0.187 0.000 2.265 139 E HA -0.015 4.335 4.350 -0.000 0.000 0.272 139 E C 0.755 177.310 176.600 -0.075 0.000 1.067 139 E CA -0.223 55.952 56.400 -0.375 0.000 0.900 139 E CB 0.397 29.576 29.700 -0.868 0.000 1.017 139 E HN 0.189 nan 8.360 nan 0.000 0.431 140 L N 3.099 124.367 121.223 0.076 0.000 2.049 140 L HA 0.078 4.418 4.340 -0.000 0.000 0.203 140 L C 0.972 177.826 176.870 -0.025 0.000 1.074 140 L CA 1.422 56.284 54.840 0.037 0.000 0.749 140 L CB -0.343 41.742 42.059 0.044 0.000 0.907 140 L HN 0.559 nan 8.230 nan 0.000 0.439 141 I N -0.075 120.475 120.570 -0.035 0.000 2.418 141 I HA 0.266 4.435 4.170 -0.000 0.000 0.287 141 I C -0.862 175.215 176.117 -0.066 0.000 1.008 141 I CA -0.446 60.768 61.300 -0.143 0.000 1.104 141 I CB 2.150 39.888 38.000 -0.437 0.000 1.264 141 I HN -0.342 nan 8.210 nan 0.000 0.438 142 V N 5.460 125.343 119.914 -0.051 0.000 2.357 142 V HA 0.496 4.615 4.120 -0.000 0.000 0.284 142 V C -0.479 175.608 176.094 -0.012 0.000 1.018 142 V CA -0.305 61.985 62.300 -0.017 0.000 0.841 142 V CB 1.538 33.341 31.823 -0.033 0.000 0.991 142 V HN 0.730 nan 8.190 nan 0.000 0.437 143 D N 3.491 123.881 120.400 -0.017 0.000 2.886 143 D HA 0.295 4.935 4.640 -0.000 0.000 0.216 143 D C -0.392 175.902 176.300 -0.010 0.000 1.256 143 D CA -0.377 53.635 54.000 0.019 0.000 0.844 143 D CB 2.315 43.160 40.800 0.075 0.000 1.669 143 D HN 0.373 nan 8.370 nan 0.000 0.513 144 N N 1.090 119.829 118.700 0.065 0.000 2.197 144 N HA 0.249 4.989 4.740 -0.000 0.000 0.201 144 N C 0.778 176.359 175.510 0.118 0.000 1.148 144 N CA 0.417 53.547 53.050 0.135 0.000 0.883 144 N CB 1.153 39.786 38.487 0.245 0.000 1.012 144 N HN 0.379 nan 8.380 nan 0.000 0.507 145 A N -0.059 122.810 122.820 0.082 0.000 1.997 145 A HA 0.312 4.632 4.320 -0.000 0.000 0.214 145 A C 0.856 178.475 177.584 0.058 0.000 1.458 145 A CA 0.029 52.109 52.037 0.071 0.000 0.692 145 A CB -0.578 18.458 19.000 0.059 0.000 1.145 145 A HN 0.100 nan 8.150 nan 0.000 0.515 146 S N 2.120 117.859 115.700 0.065 0.000 2.599 146 S HA 0.068 4.537 4.470 -0.000 0.000 0.303 146 S C -0.102 174.539 174.600 0.069 0.000 1.267 146 S CA 0.025 58.258 58.200 0.056 0.000 1.055 146 S CB 0.025 63.277 63.200 0.087 0.000 0.790 146 S HN 0.494 nan 8.310 nan 0.000 0.500 147 D N 2.270 122.685 120.400 0.026 0.000 2.487 147 D HA 0.013 4.653 4.640 -0.000 0.000 0.243 147 D C 1.150 177.504 176.300 0.091 0.000 1.154 147 D CA -0.081 53.938 54.000 0.032 0.000 0.876 147 D CB 0.729 41.529 40.800 -0.000 0.000 1.161 147 D HN 0.182 nan 8.370 nan 0.000 0.478 148 V N 3.539 123.510 119.914 0.095 0.000 2.282 148 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 148 V C 2.340 178.558 176.094 0.207 0.000 1.057 148 V CA 2.586 64.978 62.300 0.153 0.000 1.032 148 V CB -1.049 30.798 31.823 0.040 0.000 0.645 148 V HN 0.860 nan 8.190 nan 0.000 0.447 149 T N -1.406 113.203 114.554 0.092 0.000 3.227 149 T HA -0.058 4.292 4.350 -0.000 0.000 0.257 149 T C 1.651 176.375 174.700 0.041 0.000 1.162 149 T CA 0.905 63.036 62.100 0.051 0.000 1.051 149 T CB -0.390 68.469 68.868 -0.015 0.000 0.953 149 T HN 0.641 nan 8.240 nan 0.000 0.535 150 S N 0.001 115.712 115.700 0.018 0.000 2.489 150 S HA 0.189 4.659 4.470 -0.000 0.000 0.228 150 S C 0.211 174.737 174.600 -0.124 0.000 0.995 150 S CA -0.554 57.582 58.200 -0.107 0.000 0.934 150 S CB -0.702 62.359 63.200 -0.231 0.000 0.771 150 S HN 0.461 nan 8.310 nan 0.000 0.522 151 F N 2.507 122.488 119.950 0.053 0.000 2.385 151 F HA 0.600 5.127 4.527 -0.000 0.000 0.336 151 F C 0.049 175.899 175.800 0.083 0.000 1.100 151 F CA -1.080 56.929 58.000 0.014 0.000 1.116 151 F CB 0.805 39.771 39.000 -0.057 0.000 1.166 151 F HN 0.292 nan 8.300 nan 0.000 0.511 152 Y N 1.028 121.366 120.300 0.064 0.000 2.624 152 Y HA 0.637 5.187 4.550 -0.000 0.000 0.334 152 Y C -3.407 172.488 175.900 -0.008 0.000 1.155 152 Y CA -3.488 54.607 58.100 -0.008 0.000 1.046 152 Y CB 0.769 39.185 38.460 -0.074 0.000 1.316 152 Y HN 0.248 nan 8.280 nan 0.000 0.457 153 P HA 0.207 nan 4.420 nan 0.000 0.278 153 P C -0.312 176.978 177.300 -0.016 0.000 1.238 153 P CA -0.087 63.010 63.100 -0.006 0.000 0.794 153 P CB 2.020 33.817 31.700 0.162 0.000 0.955 154 S N 2.250 117.882 115.700 -0.114 0.000 2.552 154 S HA 0.623 5.092 4.470 -0.000 0.000 0.271 154 S C 0.547 175.091 174.600 -0.094 0.000 1.168 154 S CA -0.651 57.511 58.200 -0.062 0.000 1.026 154 S CB -0.233 62.911 63.200 -0.094 0.000 1.120 154 S HN 0.648 nan 8.310 nan 0.000 0.514 155 A N -0.253 122.519 122.820 -0.080 0.000 2.346 155 A HA 0.532 4.852 4.320 -0.000 0.000 0.252 155 A C -0.257 177.288 177.584 -0.065 0.000 1.089 155 A CA -0.611 51.340 52.037 -0.143 0.000 0.797 155 A CB -0.745 18.225 19.000 -0.051 0.000 1.047 155 A HN 0.624 nan 8.150 nan 0.000 0.494 156 F N 1.590 121.587 119.950 0.077 0.000 2.636 156 F HA 0.002 4.529 4.527 -0.000 0.000 0.338 156 F C 1.906 177.756 175.800 0.084 0.000 1.305 156 F CA 0.133 58.194 58.000 0.101 0.000 1.138 156 F CB -0.813 38.281 39.000 0.156 0.000 1.579 156 F HN 0.612 nan 8.300 nan 0.000 0.679 157 Q N 1.233 121.179 119.800 0.245 0.000 2.146 157 Q HA -0.245 4.095 4.340 -0.000 0.000 0.217 157 Q C 0.194 176.272 176.000 0.131 0.000 1.023 157 Q CA 1.972 57.878 55.803 0.171 0.000 0.903 157 Q CB -0.109 28.754 28.738 0.208 0.000 0.990 157 Q HN 0.645 nan 8.270 nan 0.000 0.413 158 E N -2.589 117.711 120.200 0.166 0.000 2.445 158 E HA 0.354 4.704 4.350 -0.000 0.000 0.279 158 E C -1.267 175.462 176.600 0.215 0.000 1.018 158 E CA -0.402 56.058 56.400 0.100 0.000 0.816 158 E CB 1.230 30.997 29.700 0.113 0.000 1.356 158 E HN 0.171 nan 8.360 nan 0.000 0.462 159 H N 0.999 120.085 119.070 0.027 0.000 2.643 159 H HA 0.310 4.865 4.556 -0.001 0.000 0.259 159 H C -0.342 174.982 175.328 -0.006 0.000 1.298 159 H CA -0.669 55.362 56.048 -0.029 0.000 1.301 159 H CB 0.325 30.061 29.762 -0.044 0.000 1.422 159 H HN 0.093 nan 8.280 nan 0.000 0.521 160 L N 1.765 123.059 121.223 0.118 0.000 2.499 160 L HA -0.045 4.295 4.340 -0.000 0.000 0.281 160 L C 0.935 177.840 176.870 0.058 0.000 1.234 160 L CA 0.562 55.488 54.840 0.143 0.000 0.839 160 L CB 0.376 42.548 42.059 0.189 0.000 1.104 160 L HN 0.717 nan 8.230 nan 0.000 0.500 161 N N 0.250 119.026 118.700 0.127 0.000 2.177 161 N HA 0.045 4.784 4.740 -0.000 0.000 0.218 161 N C 1.179 176.725 175.510 0.061 0.000 1.182 161 N CA -0.002 53.076 53.050 0.047 0.000 0.882 161 N CB 0.374 38.903 38.487 0.070 0.000 1.052 161 N HN 0.644 nan 8.380 nan 0.000 0.519 162 F N 0.787 120.749 119.950 0.020 0.000 2.365 162 F HA 0.199 4.725 4.527 -0.001 0.000 0.300 162 F C 0.448 176.238 175.800 -0.016 0.000 1.090 162 F CA 0.207 58.244 58.000 0.062 0.000 1.408 162 F CB -0.153 38.927 39.000 0.133 0.000 1.060 162 F HN -0.173 nan 8.300 nan 0.000 0.534 163 I N 3.250 123.311 120.570 -0.848 0.000 2.325 163 I HA 0.258 4.427 4.170 -0.000 0.000 0.291 163 I C -2.075 173.868 176.117 -0.290 0.000 1.019 163 I CA -2.038 58.844 61.300 -0.696 0.000 1.302 163 I CB 0.588 38.031 38.000 -0.929 0.000 1.401 163 I HN -0.124 nan 8.210 nan 0.000 0.485 164 P HA 0.142 nan 4.420 nan 0.000 0.269 164 P C -0.355 176.894 177.300 -0.085 0.000 1.209 164 P CA -0.237 62.756 63.100 -0.178 0.000 0.776 164 P CB 0.699 32.163 31.700 -0.393 0.000 0.876 165 A N 4.441 127.213 122.820 -0.079 0.000 2.280 165 A HA 0.512 4.832 4.320 -0.000 0.000 0.268 165 A C -2.128 175.421 177.584 -0.059 0.000 1.111 165 A CA -1.280 50.717 52.037 -0.067 0.000 0.814 165 A CB -1.269 17.700 19.000 -0.051 0.000 1.093 165 A HN 0.412 nan 8.150 nan 0.000 0.498 166 P HA 0.082 nan 4.420 nan 0.000 0.269 166 P C 1.028 178.327 177.300 -0.002 0.000 1.217 166 P CA 0.670 63.743 63.100 -0.045 0.000 0.783 166 P CB 0.416 32.096 31.700 -0.034 0.000 0.898 167 T N -2.499 112.078 114.554 0.038 0.000 2.951 167 T HA -0.024 4.326 4.350 -0.000 0.000 0.268 167 T C 0.797 175.523 174.700 0.044 0.000 1.073 167 T CA 1.160 63.297 62.100 0.063 0.000 1.134 167 T CB -0.825 68.124 68.868 0.135 0.000 0.884 167 T HN 0.588 nan 8.240 nan 0.000 0.479 168 T N -2.561 112.018 114.554 0.041 0.000 2.930 168 T HA 0.677 5.027 4.350 -0.000 0.000 0.290 168 T C 1.331 176.043 174.700 0.020 0.000 1.052 168 T CA -0.318 61.800 62.100 0.031 0.000 1.017 168 T CB 1.623 70.513 68.868 0.037 0.000 1.137 168 T HN 0.050 nan 8.240 nan 0.000 0.511 169 G N 0.030 108.841 108.800 0.017 0.000 2.650 169 G HA2 0.035 3.995 3.960 -0.000 0.000 0.214 169 G HA3 0.035 3.995 3.960 -0.000 0.000 0.214 169 G C 1.236 176.144 174.900 0.013 0.000 1.136 169 G CA 0.604 45.713 45.100 0.015 0.000 0.789 169 G HN 0.997 nan 8.290 nan 0.000 0.536 170 S N -0.764 114.944 115.700 0.015 0.000 2.559 170 S HA 0.488 4.958 4.470 -0.000 0.000 0.226 170 S C 1.130 175.741 174.600 0.018 0.000 1.000 170 S CA 0.232 58.440 58.200 0.012 0.000 0.948 170 S CB 0.733 63.940 63.200 0.012 0.000 0.870 170 S HN 0.394 nan 8.310 nan 0.000 0.497 171 G N 0.710 109.524 108.800 0.023 0.000 2.702 171 G HA2 0.626 4.586 3.960 -0.000 0.000 0.254 171 G HA3 0.626 4.586 3.960 -0.000 0.000 0.254 171 G C -0.286 174.624 174.900 0.016 0.000 1.380 171 G CA -0.323 44.794 45.100 0.028 0.000 1.042 171 G HN 1.065 nan 8.290 nan 0.000 0.557 172 c N -2.398 116.206 118.600 0.006 0.000 3.318 172 c HA 0.913 5.483 4.570 -0.000 0.000 0.322 172 c C -0.238 173.797 174.090 -0.093 0.000 1.398 172 c CA -0.204 56.120 56.329 -0.008 0.000 1.339 172 c CB 1.220 43.766 42.510 0.060 0.000 1.668 172 c HN 1.141 nan 8.230 nan 0.000 0.462 173 T N -0.032 114.430 114.554 -0.155 0.000 2.841 173 T HA 0.916 5.266 4.350 -0.000 0.000 0.283 173 T C -0.681 173.863 174.700 -0.261 0.000 1.000 173 T CA -0.561 61.307 62.100 -0.387 0.000 0.977 173 T CB 1.372 69.826 68.868 -0.690 0.000 0.979 173 T HN 1.336 nan 8.240 nan 0.000 0.446 174 R N 1.582 121.921 120.500 -0.268 0.000 2.766 174 R HA 0.719 5.059 4.340 -0.000 0.000 0.270 174 R C -0.901 175.242 176.300 -0.263 0.000 1.035 174 R CA -1.496 54.482 56.100 -0.204 0.000 0.911 174 R CB 0.472 30.697 30.300 -0.127 0.000 1.243 174 R HN 0.582 nan 8.270 nan 0.000 0.460 175 I N 0.132 120.433 120.570 -0.448 0.000 7.316 175 I HA -0.188 3.982 4.170 -0.000 0.000 0.126 175 I C -2.149 173.665 176.117 -0.504 0.000 1.806 175 I CA -0.065 60.775 61.300 -0.767 0.000 2.125 175 I CB -1.173 36.555 38.000 -0.454 0.000 3.572 175 I HN 0.589 nan 8.210 nan 0.000 0.196 176 P HA 0.285 nan 4.420 nan 0.000 0.278 176 P C -0.403 176.781 177.300 -0.193 0.000 1.238 176 P CA -0.138 62.850 63.100 -0.188 0.000 0.794 176 P CB 2.076 33.806 31.700 0.050 0.000 0.955 177 S N 2.083 117.702 115.700 -0.135 0.000 2.548 177 S HA 0.740 5.210 4.470 -0.000 0.000 0.276 177 S C -1.832 172.895 174.600 0.211 0.000 1.129 177 S CA -0.520 57.688 58.200 0.014 0.000 0.931 177 S CB 0.389 63.574 63.200 -0.025 0.000 1.068 177 S HN 0.388 nan 8.310 nan 0.000 0.480 178 F N 2.939 122.996 119.950 0.179 0.000 2.608 178 F HA 0.670 5.197 4.527 -0.000 0.000 0.309 178 F C -1.481 174.475 175.800 0.259 0.000 1.103 178 F CA -0.390 57.780 58.000 0.283 0.000 0.954 178 F CB 1.913 41.119 39.000 0.344 0.000 1.267 178 F HN 0.633 nan 8.300 nan 0.000 0.444 179 D N 5.207 125.343 120.400 -0.439 0.000 2.803 179 D HA 0.462 5.102 4.640 -0.000 0.000 0.218 179 D C -1.754 174.292 176.300 -0.424 0.000 1.245 179 D CA -0.364 53.522 54.000 -0.190 0.000 0.821 179 D CB 2.026 42.834 40.800 0.014 0.000 1.626 179 D HN 0.750 nan 8.370 nan 0.000 0.487 180 M N 2.934 122.451 119.600 -0.138 0.000 2.267 180 M HA 0.546 5.026 4.480 -0.000 0.000 0.289 180 M C -1.226 175.085 176.300 0.019 0.000 1.043 180 M CA -0.265 54.992 55.300 -0.072 0.000 0.928 180 M CB 1.599 34.252 32.600 0.088 0.000 1.613 180 M HN 0.501 nan 8.290 nan 0.000 0.450 181 S N 3.290 118.945 115.700 -0.075 0.000 2.768 181 S HA 0.749 5.219 4.470 -0.000 0.000 0.300 181 S C 1.014 175.674 174.600 0.100 0.000 1.122 181 S CA -0.251 57.946 58.200 -0.006 0.000 0.995 181 S CB 1.206 64.338 63.200 -0.112 0.000 1.195 181 S HN 0.876 nan 8.310 nan 0.000 0.547 182 A N 0.417 123.307 122.820 0.117 0.000 2.076 182 A HA -0.007 4.313 4.320 -0.000 0.000 0.220 182 A C 2.097 179.773 177.584 0.153 0.000 1.160 182 A CA 2.164 54.297 52.037 0.159 0.000 0.653 182 A CB -1.474 17.599 19.000 0.121 0.000 0.801 182 A HN 1.160 nan 8.150 nan 0.000 0.455 183 T N -4.280 110.294 114.554 0.034 0.000 2.955 183 T HA 0.266 4.616 4.350 -0.000 0.000 0.251 183 T C 0.450 174.818 174.700 -0.552 0.000 1.002 183 T CA 0.584 62.563 62.100 -0.203 0.000 0.970 183 T CB 0.012 68.867 68.868 -0.022 0.000 1.091 183 T HN 0.759 nan 8.240 nan 0.000 0.495 184 H N -0.390 118.467 119.070 -0.355 0.000 2.981 184 H HA 0.514 5.070 4.556 -0.000 0.000 0.327 184 H C -1.731 173.630 175.328 0.055 0.000 1.342 184 H CA -1.556 54.350 56.048 -0.236 0.000 1.123 184 H CB 0.503 30.189 29.762 -0.126 0.000 1.851 184 H HN 0.327 nan 8.280 nan 0.000 0.531 185 Y N -0.625 119.693 120.300 0.030 0.000 2.549 185 Y HA 0.738 5.288 4.550 -0.000 0.000 0.339 185 Y C -1.083 174.744 175.900 -0.123 0.000 1.053 185 Y CA -1.289 56.712 58.100 -0.166 0.000 1.105 185 Y CB 1.278 39.687 38.460 -0.086 0.000 1.258 185 Y HN 0.726 nan 8.280 nan 0.000 0.478 186 c N 2.545 121.104 118.600 -0.068 0.000 2.498 186 c HA 0.668 5.238 4.570 -0.000 0.000 0.316 186 c C -1.352 172.833 174.090 0.157 0.000 1.209 186 c CA -0.798 55.543 56.329 0.020 0.000 1.518 186 c CB 0.581 43.073 42.510 -0.031 0.000 2.147 186 c HN 0.874 nan 8.230 nan 0.000 0.483 187 Y N 0.950 121.361 120.300 0.186 0.000 2.534 187 Y HA 0.729 5.279 4.550 -0.001 0.000 0.345 187 Y C -0.362 175.621 175.900 0.138 0.000 1.031 187 Y CA -0.113 58.174 58.100 0.312 0.000 1.022 187 Y CB 2.037 40.884 38.460 0.646 0.000 1.292 187 Y HN 0.688 nan 8.280 nan 0.000 0.459 188 T N 5.343 119.371 114.554 -0.877 0.000 2.932 188 T HA 0.543 4.893 4.350 -0.000 0.000 0.318 188 T C -1.995 172.297 174.700 -0.681 0.000 1.265 188 T CA -0.455 61.253 62.100 -0.654 0.000 1.036 188 T CB 0.811 69.505 68.868 -0.290 0.000 1.209 188 T HN 0.979 nan 8.240 nan 0.000 0.484 189 H N 1.885 120.774 119.070 -0.302 0.000 3.017 189 H HA 0.524 5.080 4.556 -0.000 0.000 0.346 189 H C -1.352 173.908 175.328 -0.113 0.000 1.286 189 H CA -1.075 54.852 56.048 -0.202 0.000 1.120 189 H CB 1.400 31.108 29.762 -0.090 0.000 1.860 189 H HN 0.513 nan 8.280 nan 0.000 0.542 190 N N 1.357 120.088 118.700 0.052 0.000 2.473 190 N HA 0.290 5.030 4.740 -0.000 0.000 0.291 190 N C -1.156 174.272 175.510 -0.136 0.000 1.083 190 N CA -0.344 52.679 53.050 -0.045 0.000 0.951 190 N CB 2.084 40.515 38.487 -0.093 0.000 1.164 190 N HN 0.372 nan 8.380 nan 0.000 0.480 191 V N 4.273 124.044 119.914 -0.238 0.000 2.495 191 V HA 0.502 4.622 4.120 -0.000 0.000 0.298 191 V C -0.042 175.932 176.094 -0.201 0.000 1.031 191 V CA -0.835 61.267 62.300 -0.331 0.000 0.871 191 V CB 1.697 33.138 31.823 -0.637 0.000 0.988 191 V HN 0.521 nan 8.190 nan 0.000 0.432 192 I N 4.738 125.271 120.570 -0.060 0.000 2.433 192 I HA 0.316 4.485 4.170 -0.000 0.000 0.292 192 I C 0.557 176.727 176.117 0.089 0.000 1.001 192 I CA -0.363 60.965 61.300 0.046 0.000 1.119 192 I CB 1.931 39.953 38.000 0.036 0.000 1.289 192 I HN 0.476 nan 8.210 nan 0.000 0.438 193 L N 3.639 124.947 121.223 0.142 0.000 2.095 193 L HA 0.053 4.392 4.340 -0.000 0.000 0.204 193 L C 1.111 178.025 176.870 0.074 0.000 1.080 193 L CA 1.530 56.442 54.840 0.119 0.000 0.759 193 L CB -0.238 41.892 42.059 0.119 0.000 0.914 193 L HN 0.595 nan 8.230 nan 0.000 0.439 194 S N -0.884 114.857 115.700 0.070 0.000 2.659 194 S HA 0.590 5.059 4.470 -0.000 0.000 0.312 194 S C 0.086 174.717 174.600 0.051 0.000 1.114 194 S CA -0.142 58.089 58.200 0.051 0.000 1.063 194 S CB 0.302 63.530 63.200 0.046 0.000 0.996 194 S HN 0.699 nan 8.310 nan 0.000 0.478 195 G N 2.624 111.448 108.800 0.040 0.000 2.598 195 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 195 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 195 G C 0.466 175.396 174.900 0.050 0.000 1.302 195 G CA -0.026 45.098 45.100 0.039 0.000 0.903 195 G HN 1.414 nan 8.290 nan 0.000 0.575 196 c N 0.427 119.065 118.600 0.062 0.000 3.489 196 c HA 0.504 5.074 4.570 -0.000 0.000 0.264 196 c C 0.999 175.129 174.090 0.066 0.000 2.026 196 c CA -0.203 56.173 56.329 0.077 0.000 1.705 196 c CB -1.279 41.313 42.510 0.137 0.000 3.389 196 c HN 0.708 nan 8.230 nan 0.000 0.459 197 R N 1.836 122.374 120.500 0.063 0.000 2.473 197 R HA 0.023 4.363 4.340 -0.000 0.000 0.315 197 R C 0.996 177.275 176.300 -0.036 0.000 0.972 197 R CA 0.795 56.924 56.100 0.050 0.000 1.047 197 R CB 0.450 30.831 30.300 0.134 0.000 0.932 197 R HN 0.599 nan 8.270 nan 0.000 0.411 198 D N 3.813 124.100 120.400 -0.188 0.000 2.408 198 D HA -0.177 4.463 4.640 -0.000 0.000 0.248 198 D C 0.226 176.310 176.300 -0.360 0.000 1.122 198 D CA 0.918 54.760 54.000 -0.262 0.000 0.964 198 D CB 0.039 40.670 40.800 -0.282 0.000 0.884 198 D HN 0.610 nan 8.370 nan 0.000 0.524 199 H N -0.122 118.977 119.070 0.049 0.000 2.326 199 H HA 0.129 4.685 4.556 -0.001 0.000 0.272 199 H C 0.926 176.286 175.328 0.054 0.000 0.949 199 H CA -0.012 56.065 56.048 0.049 0.000 1.175 199 H CB -0.166 29.626 29.762 0.051 0.000 1.462 199 H HN -0.012 nan 8.280 nan 0.000 0.514 200 S N 1.850 117.662 115.700 0.188 0.000 2.537 200 S HA -0.121 4.349 4.470 -0.000 0.000 0.280 200 S C 0.561 175.249 174.600 0.147 0.000 1.335 200 S CA 0.039 58.332 58.200 0.155 0.000 1.025 200 S CB 0.374 63.654 63.200 0.133 0.000 0.836 200 S HN 0.387 nan 8.310 nan 0.000 0.523 201 H N 1.441 120.558 119.070 0.079 0.000 2.972 201 H HA 0.205 4.761 4.556 -0.001 0.000 0.343 201 H C 0.127 175.512 175.328 0.095 0.000 1.054 201 H CA 0.886 56.981 56.048 0.078 0.000 1.412 201 H CB 0.249 30.051 29.762 0.068 0.000 1.385 201 H HN 0.696 nan 8.280 nan 0.000 0.600 202 S N 4.800 120.399 115.700 -0.168 0.000 2.550 202 S HA 0.353 4.823 4.470 -0.000 0.000 0.270 202 S C -1.076 173.551 174.600 0.045 0.000 1.145 202 S CA -1.088 57.142 58.200 0.049 0.000 0.852 202 S CB 2.410 65.594 63.200 -0.026 0.000 1.119 202 S HN 0.877 nan 8.310 nan 0.000 0.465 203 H N 0.366 119.455 119.070 0.031 0.000 2.621 203 H HA 0.692 5.248 4.556 -0.000 0.000 0.360 203 H C -1.004 174.350 175.328 0.043 0.000 1.163 203 H CA -0.778 55.291 56.048 0.035 0.000 1.194 203 H CB 1.306 31.122 29.762 0.090 0.000 1.649 203 H HN 0.652 nan 8.280 nan 0.000 0.532 204 Q N 1.541 121.368 119.800 0.045 0.000 2.271 204 Q HA 0.246 4.586 4.340 -0.000 0.000 0.258 204 Q C -1.770 174.247 176.000 0.027 0.000 0.936 204 Q CA -0.790 55.005 55.803 -0.013 0.000 0.909 204 Q CB 0.830 29.527 28.738 -0.068 0.000 1.253 204 Q HN 0.632 nan 8.270 nan 0.000 0.440 205 Y N 4.614 124.861 120.300 -0.090 0.000 2.330 205 Y HA 0.618 5.168 4.550 -0.000 0.000 0.336 205 Y C -1.873 173.918 175.900 -0.182 0.000 1.036 205 Y CA -1.161 56.869 58.100 -0.116 0.000 1.125 205 Y CB 0.933 39.299 38.460 -0.157 0.000 1.194 205 Y HN 0.666 nan 8.280 nan 0.000 0.469 206 L N 6.069 126.822 121.223 -0.784 0.000 2.410 206 L HA 0.943 5.283 4.340 -0.000 0.000 0.270 206 L C -1.560 174.929 176.870 -0.636 0.000 0.983 206 L CA -0.550 53.938 54.840 -0.585 0.000 0.822 206 L CB 1.687 43.538 42.059 -0.346 0.000 1.285 206 L HN 0.780 nan 8.230 nan 0.000 0.409 207 A N 4.790 127.407 122.820 -0.340 0.000 2.475 207 A HA 0.803 5.122 4.320 -0.000 0.000 0.301 207 A C -2.139 175.432 177.584 -0.020 0.000 1.059 207 A CA -0.564 51.392 52.037 -0.135 0.000 0.710 207 A CB 1.737 20.786 19.000 0.082 0.000 1.288 207 A HN 0.739 nan 8.150 nan 0.000 0.408 208 L N 1.885 123.059 121.223 -0.082 0.000 2.362 208 L HA 0.890 5.230 4.340 -0.000 0.000 0.275 208 L C 0.005 176.693 176.870 -0.303 0.000 0.998 208 L CA 0.352 55.087 54.840 -0.175 0.000 0.820 208 L CB 0.983 42.955 42.059 -0.144 0.000 1.270 208 L HN 1.144 nan 8.230 nan 0.000 0.415 209 G N 3.548 111.899 108.800 -0.749 0.000 2.749 209 G HA2 0.697 4.656 3.960 -0.000 0.000 0.300 209 G HA3 0.697 4.656 3.960 -0.000 0.000 0.300 209 G C -1.432 173.022 174.900 -0.744 0.000 1.352 209 G CA 0.077 44.694 45.100 -0.805 0.000 0.789 209 G HN 0.922 nan 8.290 nan 0.000 0.509 210 V N -2.417 117.343 119.914 -0.256 0.000 3.114 210 V HA 0.779 4.899 4.120 -0.000 0.000 0.308 210 V C -0.618 175.458 176.094 -0.030 0.000 1.168 210 V CA -1.153 61.144 62.300 -0.004 0.000 1.015 210 V CB 1.549 33.288 31.823 -0.140 0.000 1.050 210 V HN 0.782 nan 8.190 nan 0.000 0.433 211 L N 2.504 123.620 121.223 -0.179 0.000 2.371 211 L HA 0.684 5.024 4.340 -0.000 0.000 0.272 211 L C 0.460 176.788 176.870 -0.904 0.000 1.124 211 L CA -0.137 54.029 54.840 -1.124 0.000 0.816 211 L CB 1.153 41.922 42.059 -2.151 0.000 1.129 211 L HN 0.783 nan 8.230 nan 0.000 0.448 212 R N 0.482 120.408 120.500 -0.956 0.000 2.795 212 R HA 0.664 5.003 4.340 -0.000 0.000 0.268 212 R C -1.277 174.794 176.300 -0.382 0.000 1.041 212 R CA -0.796 54.928 56.100 -0.627 0.000 0.927 212 R CB 2.413 32.114 30.300 -0.998 0.000 1.235 212 R HN 0.660 nan 8.270 nan 0.000 0.463 213 T N -2.003 112.534 114.554 -0.029 0.000 2.933 213 T HA 0.373 4.723 4.350 -0.000 0.000 0.305 213 T C 0.123 175.028 174.700 0.342 0.000 1.092 213 T CA -0.851 61.371 62.100 0.204 0.000 1.008 213 T CB 1.724 70.647 68.868 0.093 0.000 1.102 213 T HN 0.658 nan 8.240 nan 0.000 0.469 214 T N 0.008 114.780 114.554 0.364 0.000 2.732 214 T HA 0.589 4.939 4.350 -0.000 0.000 0.287 214 T C 1.930 176.704 174.700 0.124 0.000 0.993 214 T CA -0.238 61.998 62.100 0.227 0.000 0.966 214 T CB 0.191 69.126 68.868 0.112 0.000 1.047 214 T HN 1.024 nan 8.240 nan 0.000 0.527 215 A N 0.281 123.148 122.820 0.079 0.000 1.972 215 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 215 A C 2.442 180.050 177.584 0.039 0.000 1.169 215 A CA 1.977 54.044 52.037 0.050 0.000 0.635 215 A CB -1.758 17.263 19.000 0.035 0.000 0.810 215 A HN 0.908 nan 8.150 nan 0.000 0.446 216 T N -1.060 113.518 114.554 0.041 0.000 2.962 216 T HA 0.250 4.600 4.350 -0.000 0.000 0.270 216 T C 1.445 176.167 174.700 0.037 0.000 1.088 216 T CA 1.573 63.693 62.100 0.034 0.000 1.127 216 T CB -0.209 68.678 68.868 0.031 0.000 0.883 216 T HN 1.499 nan 8.240 nan 0.000 0.493 217 G N 1.293 110.124 108.800 0.051 0.000 2.148 217 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.203 217 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.203 217 G C 0.113 175.048 174.900 0.059 0.000 0.993 217 G CA -0.367 44.756 45.100 0.038 0.000 0.661 217 G HN 0.479 nan 8.290 nan 0.000 0.518 218 R N 0.953 121.513 120.500 0.100 0.000 2.347 218 R HA 0.576 4.916 4.340 -0.000 0.000 0.304 218 R C 0.795 177.227 176.300 0.221 0.000 1.072 218 R CA -0.605 55.571 56.100 0.126 0.000 0.980 218 R CB -0.129 30.239 30.300 0.112 0.000 0.986 218 R HN 0.327 nan 8.270 nan 0.000 0.448 219 I N 6.729 127.391 120.570 0.154 0.000 2.496 219 I HA 0.200 4.370 4.170 -0.000 0.000 0.285 219 I C -0.130 176.163 176.117 0.293 0.000 1.080 219 I CA 0.021 61.421 61.300 0.168 0.000 1.404 219 I CB 0.158 38.187 38.000 0.048 0.000 1.403 219 I HN 0.562 nan 8.210 nan 0.000 0.539 220 F N 4.584 124.542 119.950 0.014 0.000 2.641 220 F HA 0.584 5.110 4.527 -0.001 0.000 0.308 220 F C -1.765 174.000 175.800 -0.059 0.000 1.105 220 F CA -1.381 56.669 58.000 0.084 0.000 0.964 220 F CB 0.811 39.873 39.000 0.102 0.000 1.294 220 F HN 0.036 nan 8.300 nan 0.000 0.442 221 F N 1.958 121.886 119.950 -0.037 0.000 2.391 221 F HA 0.508 5.035 4.527 -0.001 0.000 0.359 221 F C 0.577 176.451 175.800 0.123 0.000 1.122 221 F CA -0.596 57.249 58.000 -0.259 0.000 1.120 221 F CB 1.593 40.010 39.000 -0.972 0.000 1.142 221 F HN 0.650 nan 8.300 nan 0.000 0.483 222 S N 2.833 118.666 115.700 0.222 0.000 2.422 222 S HA 0.361 4.830 4.470 -0.000 0.000 0.308 222 S C -0.120 174.639 174.600 0.265 0.000 1.097 222 S CA -0.455 57.928 58.200 0.305 0.000 1.099 222 S CB 0.261 63.579 63.200 0.198 0.000 0.976 222 S HN 0.580 nan 8.310 nan 0.000 0.471 223 T N 6.723 121.468 114.554 0.318 0.000 2.761 223 T HA 0.304 4.654 4.350 -0.000 0.000 0.296 223 T C 1.316 176.090 174.700 0.124 0.000 0.934 223 T CA -0.267 61.970 62.100 0.228 0.000 1.091 223 T CB 0.583 69.660 68.868 0.349 0.000 0.896 223 T HN 0.619 nan 8.240 nan 0.000 0.515 224 L N 2.658 123.900 121.223 0.032 0.000 2.316 224 L HA 0.308 4.648 4.340 -0.000 0.000 0.207 224 L C 1.079 177.965 176.870 0.026 0.000 1.070 224 L CA 0.470 55.325 54.840 0.025 0.000 0.820 224 L CB 0.099 42.152 42.059 -0.011 0.000 0.992 224 L HN 0.321 nan 8.230 nan 0.000 0.466 225 R N 0.212 120.715 120.500 0.005 0.000 2.673 225 R HA 0.590 4.930 4.340 -0.000 0.000 0.281 225 R C -0.926 175.362 176.300 -0.020 0.000 0.991 225 R CA -0.271 55.826 56.100 -0.005 0.000 0.896 225 R CB 2.139 32.420 30.300 -0.030 0.000 1.201 225 R HN 0.087 nan 8.270 nan 0.000 0.457 226 S N 1.147 116.833 115.700 -0.024 0.000 2.565 226 S HA 0.737 5.206 4.470 -0.000 0.000 0.269 226 S C -0.838 173.708 174.600 -0.090 0.000 1.153 226 S CA -0.848 57.294 58.200 -0.097 0.000 0.835 226 S CB 2.059 65.270 63.200 0.018 0.000 1.122 226 S HN 0.598 nan 8.310 nan 0.000 0.462 227 I N 0.772 121.227 120.570 -0.191 0.000 2.775 227 I HA 0.614 4.784 4.170 -0.000 0.000 0.295 227 I C -1.406 174.643 176.117 -0.114 0.000 1.287 227 I CA -0.234 60.993 61.300 -0.122 0.000 1.029 227 I CB 2.213 40.113 38.000 -0.168 0.000 1.282 227 I HN 0.842 nan 8.210 nan 0.000 0.426 228 S N 7.694 123.405 115.700 0.017 0.000 2.520 228 S HA 0.531 5.001 4.470 -0.000 0.000 0.324 228 S C -0.654 173.967 174.600 0.034 0.000 1.069 228 S CA -0.691 57.582 58.200 0.122 0.000 1.121 228 S CB 0.268 63.619 63.200 0.252 0.000 0.971 228 S HN 0.498 nan 8.310 nan 0.000 0.463 229 L N 4.697 125.899 121.223 -0.036 0.000 2.515 229 L HA 0.283 4.622 4.340 -0.000 0.000 0.281 229 L C 0.149 177.049 176.870 0.049 0.000 1.131 229 L CA -0.192 54.607 54.840 -0.069 0.000 0.905 229 L CB 0.002 41.951 42.059 -0.183 0.000 1.246 229 L HN 0.622 nan 8.230 nan 0.000 0.463 230 D N 2.079 122.500 120.400 0.036 0.000 2.795 230 D HA 0.143 4.783 4.640 -0.000 0.000 0.335 230 D C -0.262 176.073 176.300 0.059 0.000 1.262 230 D CA -0.473 53.559 54.000 0.053 0.000 0.885 230 D CB 0.413 41.185 40.800 -0.046 0.000 1.047 230 D HN 0.514 nan 8.370 nan 0.000 0.500 231 D N -1.754 118.692 120.400 0.077 0.000 2.588 231 D HA 0.174 4.813 4.640 -0.000 0.000 0.268 231 D C 1.280 177.662 176.300 0.137 0.000 1.176 231 D CA -0.461 53.584 54.000 0.075 0.000 1.080 231 D CB -0.051 40.779 40.800 0.050 0.000 1.186 231 D HN 0.001 nan 8.370 nan 0.000 0.619 232 T N -3.994 110.629 114.554 0.116 0.000 3.129 232 T HA 0.054 4.403 4.350 -0.000 0.000 0.251 232 T C 0.555 175.314 174.700 0.099 0.000 1.117 232 T CA 0.044 62.241 62.100 0.160 0.000 1.034 232 T CB -0.404 68.526 68.868 0.103 0.000 0.968 232 T HN 0.335 nan 8.240 nan 0.000 0.526 233 Q N 1.836 121.665 119.800 0.049 0.000 2.288 233 Q HA 0.298 4.638 4.340 -0.000 0.000 0.254 233 Q C -0.367 175.606 176.000 -0.044 0.000 0.932 233 Q CA -0.528 55.280 55.803 0.007 0.000 0.902 233 Q CB 0.624 29.367 28.738 0.009 0.000 1.203 233 Q HN 0.112 nan 8.270 nan 0.000 0.415 234 N N 3.106 121.771 118.700 -0.057 0.000 2.767 234 N HA 0.084 4.823 4.740 -0.000 0.000 0.238 234 N C -0.986 174.492 175.510 -0.053 0.000 1.083 234 N CA -0.079 52.916 53.050 -0.093 0.000 0.964 234 N CB 0.345 38.789 38.487 -0.071 0.000 1.252 234 N HN 0.391 nan 8.380 nan 0.000 0.512 235 R N 1.565 122.033 120.500 -0.053 0.000 2.491 235 R HA 0.206 4.546 4.340 -0.000 0.000 0.283 235 R C 0.113 176.395 176.300 -0.030 0.000 1.072 235 R CA 0.165 56.242 56.100 -0.038 0.000 1.048 235 R CB 1.102 31.377 30.300 -0.041 0.000 0.983 235 R HN 0.321 nan 8.270 nan 0.000 0.450 236 K N 0.282 120.681 120.400 -0.002 0.000 2.508 236 K HA 0.105 4.425 4.320 -0.000 0.000 0.260 236 K C -0.609 176.024 176.600 0.054 0.000 0.949 236 K CA -0.491 55.811 56.287 0.025 0.000 0.834 236 K CB 1.896 34.442 32.500 0.076 0.000 1.365 236 K HN 0.487 nan 8.250 nan 0.000 0.437 237 S N 0.999 116.714 115.700 0.025 0.000 3.581 237 S HA -0.163 4.307 4.470 -0.000 0.000 0.354 237 S C -0.293 174.320 174.600 0.022 0.000 1.059 237 S CA 0.535 58.764 58.200 0.047 0.000 1.060 237 S CB -1.857 61.429 63.200 0.143 0.000 0.908 237 S HN 0.587 nan 8.310 nan 0.000 0.475 238 c N 2.198 120.776 118.600 -0.036 0.000 2.644 238 c HA 0.609 5.179 4.570 -0.000 0.000 0.417 238 c C 1.131 175.189 174.090 -0.053 0.000 1.304 238 c CA -0.471 55.819 56.329 -0.064 0.000 2.035 238 c CB 0.761 43.225 42.510 -0.077 0.000 2.673 238 c HN 0.685 nan 8.230 nan 0.000 0.602 239 S N 0.700 116.371 115.700 -0.050 0.000 2.568 239 S HA 0.720 5.190 4.470 -0.000 0.000 0.302 239 S C -0.572 174.122 174.600 0.158 0.000 1.082 239 S CA -0.501 57.749 58.200 0.083 0.000 1.009 239 S CB 1.803 65.135 63.200 0.221 0.000 1.069 239 S HN 0.689 nan 8.310 nan 0.000 0.500 240 V N 1.555 121.631 119.914 0.270 0.000 3.001 240 V HA 0.910 5.029 4.120 -0.000 0.000 0.314 240 V C -0.770 175.525 176.094 0.335 0.000 1.099 240 V CA -0.266 62.205 62.300 0.286 0.000 0.989 240 V CB 2.331 34.218 31.823 0.108 0.000 1.040 240 V HN 0.840 nan 8.190 nan 0.000 0.434 241 S N 3.373 119.234 115.700 0.269 0.000 2.546 241 S HA 0.782 5.252 4.470 -0.000 0.000 0.272 241 S C -0.657 173.983 174.600 0.067 0.000 1.140 241 S CA 0.027 58.295 58.200 0.114 0.000 0.920 241 S CB 1.589 64.760 63.200 -0.048 0.000 1.083 241 S HN 1.586 nan 8.310 nan 0.000 0.476 242 A N 3.585 126.397 122.820 -0.014 0.000 2.343 242 A HA 0.613 4.933 4.320 -0.000 0.000 0.305 242 A C 0.593 178.145 177.584 -0.054 0.000 1.308 242 A CA -0.149 51.818 52.037 -0.116 0.000 0.949 242 A CB -0.534 18.243 19.000 -0.372 0.000 1.148 242 A HN 0.977 nan 8.150 nan 0.000 0.545 243 T N 0.096 114.660 114.554 0.016 0.000 2.949 243 T HA 0.599 4.949 4.350 -0.000 0.000 0.287 243 T C -2.242 172.397 174.700 -0.101 0.000 1.034 243 T CA -1.930 60.088 62.100 -0.137 0.000 1.018 243 T CB 1.425 70.260 68.868 -0.054 0.000 1.135 243 T HN 0.141 nan 8.240 nan 0.000 0.532 244 P HA 0.096 nan 4.420 nan 0.000 0.223 244 P C 1.016 178.364 177.300 0.079 0.000 1.144 244 P CA 0.794 63.829 63.100 -0.109 0.000 0.783 244 P CB -0.047 31.488 31.700 -0.275 0.000 0.771 245 L N -3.362 117.827 121.223 -0.057 0.000 2.607 245 L HA 0.357 4.697 4.340 -0.000 0.000 0.228 245 L C 1.367 177.906 176.870 -0.552 0.000 1.123 245 L CA 0.235 55.011 54.840 -0.106 0.000 0.890 245 L CB -0.336 41.677 42.059 -0.076 0.000 1.103 245 L HN 0.119 nan 8.230 nan 0.000 0.468 246 G N -0.786 107.607 108.800 -0.678 0.000 2.181 246 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.098 246 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.098 246 G C -1.218 173.542 174.900 -0.233 0.000 1.237 246 G CA -0.379 44.162 45.100 -0.931 0.000 1.238 246 G HN -0.045 nan 8.290 nan 0.000 0.468 247 c N 1.866 120.355 118.600 -0.185 0.000 2.321 247 c HA 0.667 5.237 4.570 -0.000 0.000 0.323 247 c C -0.696 173.418 174.090 0.040 0.000 1.191 247 c CA -0.790 55.523 56.329 -0.026 0.000 1.455 247 c CB -0.063 42.429 42.510 -0.030 0.000 2.083 247 c HN 0.545 nan 8.230 nan 0.000 0.442 248 D N 2.826 123.308 120.400 0.136 0.000 2.256 248 D HA 0.496 5.136 4.640 -0.000 0.000 0.250 248 D C -0.153 176.353 176.300 0.343 0.000 1.093 248 D CA 0.347 54.509 54.000 0.269 0.000 0.882 248 D CB 0.874 41.938 40.800 0.438 0.000 1.185 248 D HN 0.524 nan 8.370 nan 0.000 0.437 249 M N 2.916 122.677 119.600 0.268 0.000 2.395 249 M HA 0.454 4.934 4.480 -0.000 0.000 0.307 249 M C -1.974 174.302 176.300 -0.040 0.000 1.091 249 M CA -1.079 54.296 55.300 0.125 0.000 0.919 249 M CB 1.570 34.237 32.600 0.111 0.000 1.662 249 M HN 0.262 nan 8.290 nan 0.000 0.440 250 L N 5.427 126.401 121.223 -0.415 0.000 2.313 250 L HA 0.729 5.069 4.340 -0.000 0.000 0.283 250 L C -1.723 174.965 176.870 -0.302 0.000 1.013 250 L CA 0.107 54.627 54.840 -0.535 0.000 0.816 250 L CB 1.419 42.749 42.059 -1.215 0.000 1.236 250 L HN 0.920 nan 8.230 nan 0.000 0.419 251 c N 1.521 120.011 118.600 -0.184 0.000 3.080 251 c HA 0.771 5.340 4.570 -0.000 0.000 0.307 251 c C -0.022 173.982 174.090 -0.142 0.000 1.311 251 c CA -0.682 55.572 56.329 -0.124 0.000 1.533 251 c CB 2.308 44.777 42.510 -0.069 0.000 1.970 251 c HN 0.846 nan 8.230 nan 0.000 0.467 252 S N 0.381 116.013 115.700 -0.114 0.000 2.593 252 S HA 0.563 5.032 4.470 -0.000 0.000 0.297 252 S C -0.890 173.649 174.600 -0.102 0.000 1.112 252 S CA -0.535 57.552 58.200 -0.187 0.000 1.043 252 S CB 0.893 63.934 63.200 -0.265 0.000 1.054 252 S HN 0.579 nan 8.310 nan 0.000 0.516 253 K N 2.065 122.391 120.400 -0.123 0.000 2.450 253 K HA 0.576 4.896 4.320 -0.000 0.000 0.257 253 K C -1.041 175.521 176.600 -0.064 0.000 0.953 253 K CA -0.584 55.662 56.287 -0.068 0.000 0.844 253 K CB 1.563 34.027 32.500 -0.061 0.000 1.103 253 K HN 0.458 nan 8.250 nan 0.000 0.429 254 V N -0.633 119.272 119.914 -0.015 0.000 2.962 254 V HA 0.614 4.734 4.120 -0.000 0.000 0.313 254 V C 0.127 176.237 176.094 0.027 0.000 1.099 254 V CA -0.654 61.652 62.300 0.010 0.000 0.971 254 V CB 1.823 33.696 31.823 0.082 0.000 1.028 254 V HN 0.807 nan 8.190 nan 0.000 0.430 255 T N -0.764 113.809 114.554 0.031 0.000 3.339 255 T HA 0.526 4.876 4.350 -0.000 0.000 0.292 255 T C -0.097 174.638 174.700 0.057 0.000 1.012 255 T CA 0.316 62.441 62.100 0.040 0.000 0.937 255 T CB -0.759 68.126 68.868 0.028 0.000 1.164 255 T HN 1.207 nan 8.240 nan 0.000 0.509 256 E N -0.248 119.999 120.200 0.079 0.000 2.423 256 E HA 0.461 4.811 4.350 -0.000 0.000 0.280 256 E C -0.785 175.899 176.600 0.140 0.000 1.030 256 E CA -1.181 55.277 56.400 0.098 0.000 0.812 256 E CB 0.663 30.414 29.700 0.085 0.000 1.313 256 E HN 0.143 nan 8.360 nan 0.000 0.456 257 T N -1.881 112.767 114.554 0.158 0.000 2.748 257 T HA 0.036 4.386 4.350 -0.000 0.000 0.304 257 T C 1.036 175.867 174.700 0.217 0.000 1.041 257 T CA 0.255 62.477 62.100 0.204 0.000 1.033 257 T CB 1.231 70.227 68.868 0.212 0.000 0.995 257 T HN 0.744 nan 8.240 nan 0.000 0.536 258 E N 0.249 120.582 120.200 0.223 0.000 2.077 258 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 258 E C 1.873 178.725 176.600 0.420 0.000 0.989 258 E CA 1.386 57.953 56.400 0.278 0.000 0.800 258 E CB -0.093 29.729 29.700 0.204 0.000 0.746 258 E HN 0.767 nan 8.360 nan 0.000 0.452 259 E N 0.868 121.291 120.200 0.370 0.000 2.058 259 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 259 E C 1.904 178.686 176.600 0.304 0.000 0.997 259 E CA 1.614 58.230 56.400 0.359 0.000 0.801 259 E CB -0.123 29.699 29.700 0.203 0.000 0.746 259 E HN 0.386 nan 8.360 nan 0.000 0.450 260 E N 0.309 120.644 120.200 0.225 0.000 2.106 260 E HA -0.188 4.161 4.350 -0.000 0.000 0.192 260 E C 1.709 178.414 176.600 0.174 0.000 0.984 260 E CA 1.026 57.528 56.400 0.170 0.000 0.806 260 E CB -0.071 29.704 29.700 0.125 0.000 0.750 260 E HN 0.215 nan 8.360 nan 0.000 0.458 261 D N 0.311 120.834 120.400 0.204 0.000 2.092 261 D HA -0.178 4.461 4.640 -0.000 0.000 0.193 261 D C 1.704 178.068 176.300 0.106 0.000 0.994 261 D CA 1.190 55.270 54.000 0.132 0.000 0.828 261 D CB -0.196 40.698 40.800 0.157 0.000 0.963 261 D HN 0.164 nan 8.370 nan 0.000 0.450 262 Y N 0.910 121.254 120.300 0.072 0.000 2.256 262 Y HA -0.108 4.441 4.550 -0.000 0.000 0.288 262 Y C 2.172 178.124 175.900 0.086 0.000 1.155 262 Y CA 1.231 59.365 58.100 0.057 0.000 1.203 262 Y CB -0.263 38.236 38.460 0.064 0.000 0.980 262 Y HN 0.097 nan 8.280 nan 0.000 0.530 263 N N -0.859 117.991 118.700 0.249 0.000 2.467 263 N HA -0.039 4.700 4.740 -0.000 0.000 0.184 263 N C 0.211 175.783 175.510 0.103 0.000 1.106 263 N CA 0.390 53.539 53.050 0.165 0.000 0.892 263 N CB 0.135 38.712 38.487 0.149 0.000 0.969 263 N HN 0.005 nan 8.380 nan 0.000 0.454 264 S N 0.096 115.847 115.700 0.084 0.000 2.438 264 S HA 0.494 4.964 4.470 -0.000 0.000 0.293 264 S C 1.158 175.773 174.600 0.025 0.000 1.141 264 S CA -0.632 57.596 58.200 0.046 0.000 1.080 264 S CB 1.182 64.401 63.200 0.032 0.000 0.978 264 S HN 0.278 nan 8.310 nan 0.000 0.479 265 A N 4.877 127.713 122.820 0.026 0.000 1.940 265 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 265 A C 1.172 178.763 177.584 0.012 0.000 1.176 265 A CA 1.597 53.646 52.037 0.021 0.000 0.631 265 A CB -1.163 17.851 19.000 0.023 0.000 0.814 265 A HN 1.259 nan 8.150 nan 0.000 0.446 266 V N -3.177 116.738 119.914 0.003 0.000 2.924 266 V HA 0.407 4.526 4.120 -0.000 0.000 0.305 266 V C -2.570 173.504 176.094 -0.033 0.000 1.073 266 V CA -2.395 59.901 62.300 -0.005 0.000 1.098 266 V CB 0.202 32.018 31.823 -0.011 0.000 1.000 266 V HN 0.147 nan 8.190 nan 0.000 0.484 267 P HA 0.234 nan 4.420 nan 0.000 0.271 267 P C -0.191 176.986 177.300 -0.204 0.000 1.244 267 P CA -0.019 63.024 63.100 -0.095 0.000 0.793 267 P CB 0.148 31.833 31.700 -0.025 0.000 0.984 268 T N 1.441 115.768 114.554 -0.378 0.000 2.856 268 T HA 0.280 4.629 4.350 -0.000 0.000 0.292 268 T C 0.160 174.612 174.700 -0.414 0.000 0.980 268 T CA -0.371 61.464 62.100 -0.442 0.000 1.091 268 T CB 0.173 68.582 68.868 -0.765 0.000 0.936 268 T HN 0.180 nan 8.240 nan 0.000 0.503 269 L N 3.777 124.832 121.223 -0.281 0.000 2.461 269 L HA 0.441 4.781 4.340 -0.000 0.000 0.272 269 L C -0.386 176.322 176.870 -0.270 0.000 1.197 269 L CA 0.695 55.403 54.840 -0.219 0.000 0.836 269 L CB -0.100 41.879 42.059 -0.133 0.000 1.105 269 L HN 0.659 nan 8.230 nan 0.000 0.477 270 M N 4.119 123.584 119.600 -0.225 0.000 2.550 270 M HA 0.726 5.205 4.480 -0.000 0.000 0.292 270 M C -0.969 175.263 176.300 -0.113 0.000 1.221 270 M CA -0.648 54.522 55.300 -0.217 0.000 0.873 270 M CB 2.248 34.669 32.600 -0.299 0.000 1.727 270 M HN 0.694 nan 8.290 nan 0.000 0.459 271 A N 0.602 123.370 122.820 -0.087 0.000 2.498 271 A HA 0.666 4.985 4.320 -0.000 0.000 0.298 271 A C -1.939 175.655 177.584 0.017 0.000 1.075 271 A CA -0.566 51.457 52.037 -0.024 0.000 0.714 271 A CB 1.432 20.426 19.000 -0.009 0.000 1.299 271 A HN 0.985 nan 8.150 nan 0.000 0.407 272 H N 0.822 119.846 119.070 -0.077 0.000 2.551 272 H HA 0.595 5.151 4.556 -0.000 0.000 0.321 272 H C 0.029 175.313 175.328 -0.073 0.000 1.028 272 H CA -0.215 55.788 56.048 -0.075 0.000 1.215 272 H CB 1.214 30.949 29.762 -0.046 0.000 1.414 272 H HN 0.898 nan 8.280 nan 0.000 0.480 273 G N 3.678 112.450 108.800 -0.047 0.000 2.714 273 G HA2 0.484 4.444 3.960 -0.000 0.000 0.292 273 G HA3 0.484 4.444 3.960 -0.000 0.000 0.292 273 G C -1.488 173.244 174.900 -0.279 0.000 1.308 273 G CA -0.991 43.935 45.100 -0.290 0.000 0.964 273 G HN 0.672 nan 8.290 nan 0.000 0.484 274 R N 0.172 120.379 120.500 -0.488 0.000 2.566 274 R HA 0.403 4.743 4.340 -0.000 0.000 0.271 274 R C -1.870 174.320 176.300 -0.183 0.000 1.071 274 R CA -0.757 55.204 56.100 -0.232 0.000 0.915 274 R CB 1.825 31.986 30.300 -0.231 0.000 1.228 274 R HN 0.469 nan 8.270 nan 0.000 0.449 275 L N 4.506 125.724 121.223 -0.009 0.000 2.262 275 L HA 0.555 4.895 4.340 -0.000 0.000 0.288 275 L C 0.101 176.863 176.870 -0.180 0.000 1.035 275 L CA -0.319 54.521 54.840 0.000 0.000 0.820 275 L CB 1.144 43.208 42.059 0.008 0.000 1.204 275 L HN 0.900 nan 8.230 nan 0.000 0.424 276 G N 2.244 110.930 108.800 -0.189 0.000 2.537 276 G HA2 0.199 4.159 3.960 -0.000 0.000 0.273 276 G HA3 0.199 4.159 3.960 -0.000 0.000 0.273 276 G C 0.310 175.050 174.900 -0.267 0.000 1.189 276 G CA -0.450 44.482 45.100 -0.281 0.000 0.881 276 G HN 0.639 nan 8.290 nan 0.000 0.535 277 F N 0.219 120.095 119.950 -0.124 0.000 2.307 277 F HA -0.073 4.454 4.527 -0.001 0.000 0.301 277 F C 2.403 178.145 175.800 -0.097 0.000 1.076 277 F CA 1.462 59.375 58.000 -0.145 0.000 1.383 277 F CB -0.067 38.825 39.000 -0.179 0.000 1.055 277 F HN 0.489 nan 8.300 nan 0.000 0.526 278 D N -1.253 119.195 120.400 0.080 0.000 2.349 278 D HA 0.124 4.764 4.640 -0.000 0.000 0.224 278 D C 1.958 178.262 176.300 0.007 0.000 1.029 278 D CA 0.871 54.895 54.000 0.041 0.000 0.879 278 D CB -0.423 40.399 40.800 0.037 0.000 0.906 278 D HN 0.316 nan 8.370 nan 0.000 0.528 279 G N -0.498 108.292 108.800 -0.017 0.000 2.176 279 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.253 279 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.253 279 G C 0.089 174.962 174.900 -0.045 0.000 0.979 279 G CA 0.045 45.129 45.100 -0.027 0.000 0.641 279 G HN 0.461 nan 8.290 nan 0.000 0.530 280 Q N -0.689 119.068 119.800 -0.072 0.000 2.259 280 Q HA 0.583 4.923 4.340 -0.000 0.000 0.246 280 Q C -0.971 174.895 176.000 -0.223 0.000 0.920 280 Q CA -0.663 55.047 55.803 -0.155 0.000 0.895 280 Q CB 1.745 30.373 28.738 -0.183 0.000 1.220 280 Q HN 0.379 nan 8.270 nan 0.000 0.439 281 Y N 2.363 122.408 120.300 -0.424 0.000 2.341 281 Y HA 0.291 4.840 4.550 -0.001 0.000 0.338 281 Y C -1.056 174.535 175.900 -0.514 0.000 0.965 281 Y CA -0.596 57.282 58.100 -0.371 0.000 1.108 281 Y CB 0.932 39.265 38.460 -0.211 0.000 1.180 281 Y HN 0.582 nan 8.280 nan 0.000 0.458 282 H N 4.559 123.200 119.070 -0.716 0.000 2.622 282 H HA 0.451 5.007 4.556 -0.001 0.000 0.363 282 H C -1.185 173.674 175.328 -0.781 0.000 1.151 282 H CA -0.890 54.836 56.048 -0.537 0.000 1.184 282 H CB 2.413 31.980 29.762 -0.326 0.000 1.643 282 H HN 0.789 nan 8.280 nan 0.000 0.531 283 E N 1.612 121.623 120.200 -0.316 0.000 2.366 283 E HA 0.401 4.751 4.350 -0.000 0.000 0.278 283 E C -1.523 175.008 176.600 -0.114 0.000 0.923 283 E CA -0.858 55.389 56.400 -0.255 0.000 0.761 283 E CB 2.599 32.238 29.700 -0.102 0.000 1.231 283 E HN 0.401 nan 8.360 nan 0.000 0.443 284 K N 2.636 122.980 120.400 -0.093 0.000 2.507 284 K HA 0.290 4.610 4.320 -0.000 0.000 0.251 284 K C -1.603 174.988 176.600 -0.015 0.000 0.943 284 K CA -0.588 55.669 56.287 -0.049 0.000 0.794 284 K CB 1.360 33.826 32.500 -0.056 0.000 1.188 284 K HN 0.362 nan 8.250 nan 0.000 0.428 285 D N 4.010 124.402 120.400 -0.014 0.000 2.389 285 D HA 0.136 4.776 4.640 -0.000 0.000 0.247 285 D C 0.139 176.434 176.300 -0.009 0.000 1.128 285 D CA 0.068 54.060 54.000 -0.015 0.000 0.884 285 D CB 0.745 41.532 40.800 -0.021 0.000 1.194 285 D HN 0.439 nan 8.370 nan 0.000 0.441 286 L N 1.363 122.581 121.223 -0.009 0.000 2.418 286 L HA 0.104 4.444 4.340 -0.000 0.000 0.265 286 L C 0.948 177.818 176.870 0.001 0.000 1.143 286 L CA -0.538 54.304 54.840 0.003 0.000 0.809 286 L CB 0.467 42.537 42.059 0.018 0.000 1.124 286 L HN 0.242 nan 8.230 nan 0.000 0.456 287 D N 1.142 121.545 120.400 0.005 0.000 2.608 287 D HA 0.072 4.712 4.640 -0.000 0.000 0.224 287 D C 1.103 177.421 176.300 0.031 0.000 1.123 287 D CA -0.271 53.733 54.000 0.005 0.000 1.030 287 D CB 0.583 41.380 40.800 -0.004 0.000 1.093 287 D HN 0.361 nan 8.370 nan 0.000 0.497 288 V N 1.057 120.997 119.914 0.044 0.000 2.594 288 V HA -0.198 3.922 4.120 -0.000 0.000 0.253 288 V C 1.969 178.120 176.094 0.096 0.000 1.069 288 V CA 1.746 64.115 62.300 0.115 0.000 1.082 288 V CB -1.210 30.609 31.823 -0.007 0.000 0.680 288 V HN 0.322 nan 8.190 nan 0.000 0.469 289 T N 0.566 115.144 114.554 0.040 0.000 2.778 289 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 289 T C 1.796 176.521 174.700 0.041 0.000 1.050 289 T CA 2.400 64.521 62.100 0.035 0.000 1.137 289 T CB -0.416 68.461 68.868 0.014 0.000 0.860 289 T HN 0.727 nan 8.240 nan 0.000 0.468 290 T N 0.945 115.516 114.554 0.028 0.000 3.045 290 T HA 0.214 4.563 4.350 -0.000 0.000 0.239 290 T C 1.756 176.447 174.700 -0.015 0.000 1.008 290 T CA -0.023 62.081 62.100 0.008 0.000 1.143 290 T CB -0.265 68.598 68.868 -0.009 0.000 0.894 290 T HN 0.085 nan 8.240 nan 0.000 0.451 291 L N 0.549 121.749 121.223 -0.038 0.000 2.079 291 L HA 0.141 4.481 4.340 -0.000 0.000 0.210 291 L C 0.484 177.130 176.870 -0.374 0.000 1.081 291 L CA 1.811 56.538 54.840 -0.189 0.000 0.752 291 L CB -0.405 41.550 42.059 -0.173 0.000 0.896 291 L HN 0.222 nan 8.230 nan 0.000 0.433 292 F N -0.536 119.366 119.950 -0.079 0.000 2.881 292 F HA 0.188 4.715 4.527 -0.001 0.000 0.343 292 F C 1.618 177.499 175.800 0.135 0.000 1.233 292 F CA -0.225 57.739 58.000 -0.059 0.000 1.262 292 F CB -0.181 38.645 39.000 -0.291 0.000 0.980 292 F HN 0.170 nan 8.300 nan 0.000 0.506 293 E N -1.140 119.184 120.200 0.207 0.000 2.209 293 E HA -0.206 4.143 4.350 -0.000 0.000 0.196 293 E C 0.395 177.101 176.600 0.177 0.000 0.993 293 E CA 1.591 58.084 56.400 0.154 0.000 0.819 293 E CB -0.167 29.579 29.700 0.077 0.000 0.745 293 E HN 0.244 nan 8.360 nan 0.000 0.477 294 D N -0.306 120.242 120.400 0.247 0.000 2.319 294 D HA 0.076 4.715 4.640 -0.000 0.000 0.230 294 D C -0.873 175.426 176.300 -0.001 0.000 1.094 294 D CA 0.272 54.325 54.000 0.088 0.000 0.856 294 D CB -0.108 40.679 40.800 -0.021 0.000 0.915 294 D HN 0.223 nan 8.370 nan 0.000 0.517 295 W N -0.105 121.217 121.300 0.037 0.000 2.689 295 W HA 0.297 4.957 4.660 -0.000 0.000 0.340 295 W C 1.287 177.765 176.519 -0.068 0.000 1.060 295 W CA -1.034 56.313 57.345 0.005 0.000 1.218 295 W CB 1.101 30.604 29.460 0.072 0.000 1.410 295 W HN -0.320 nan 8.180 nan 0.000 0.528 296 V N -0.503 119.454 119.914 0.072 0.000 3.471 296 V HA 0.685 4.805 4.120 -0.000 0.000 0.258 296 V C 0.419 176.403 176.094 -0.183 0.000 1.192 296 V CA 0.551 62.826 62.300 -0.042 0.000 1.116 296 V CB -0.509 31.287 31.823 -0.044 0.000 0.792 296 V HN 0.578 nan 8.190 nan 0.000 0.459 297 A N 1.648 124.304 122.820 -0.273 0.000 2.589 297 A HA 0.769 5.089 4.320 -0.000 0.000 0.296 297 A C -1.424 175.910 177.584 -0.417 0.000 1.062 297 A CA -0.380 51.354 52.037 -0.505 0.000 0.686 297 A CB 1.256 19.643 19.000 -1.023 0.000 1.282 297 A HN 0.584 nan 8.150 nan 0.000 0.404 298 N N 0.703 118.965 118.700 -0.729 0.000 2.452 298 N HA 0.578 5.317 4.740 -0.000 0.000 0.277 298 N C -1.943 172.914 175.510 -1.089 0.000 1.078 298 N CA -0.305 52.258 53.050 -0.811 0.000 0.947 298 N CB 1.333 39.075 38.487 -1.241 0.000 1.655 298 N HN 0.496 nan 8.380 nan 0.000 0.490 299 Y N -0.704 119.281 120.300 -0.525 0.000 2.562 299 Y HA 0.548 5.097 4.550 -0.000 0.000 0.345 299 Y C -2.451 173.357 175.900 -0.153 0.000 1.045 299 Y CA -1.723 56.164 58.100 -0.354 0.000 1.028 299 Y CB 2.263 40.522 38.460 -0.335 0.000 1.297 299 Y HN 0.337 nan 8.280 nan 0.000 0.463 300 P HA 0.143 nan 4.420 nan 0.000 0.274 300 P C 0.518 178.013 177.300 0.325 0.000 1.237 300 P CA -0.005 63.166 63.100 0.119 0.000 0.793 300 P CB 0.794 32.480 31.700 -0.024 0.000 0.977 301 G N 0.156 109.162 108.800 0.343 0.000 2.848 301 G HA2 0.072 4.032 3.960 -0.000 0.000 0.208 301 G HA3 0.072 4.032 3.960 -0.000 0.000 0.208 301 G C 0.688 175.750 174.900 0.270 0.000 1.152 301 G CA 0.274 45.584 45.100 0.350 0.000 0.789 301 G HN 0.418 nan 8.290 nan 0.000 0.531 302 V N -0.869 119.159 119.914 0.189 0.000 0.441 302 V HA -0.263 3.856 4.120 -0.000 0.000 0.092 302 V C 2.083 178.189 176.094 0.019 0.000 2.557 302 V CA 1.581 63.903 62.300 0.036 0.000 3.721 302 V CB -1.802 29.986 31.823 -0.057 0.000 0.992 302 V HN 0.806 nan 8.190 nan 0.000 1.042 303 G N 0.080 108.957 108.800 0.127 0.000 2.614 303 G HA2 0.461 4.421 3.960 -0.000 0.000 0.239 303 G HA3 0.461 4.421 3.960 -0.000 0.000 0.239 303 G C 0.589 175.684 174.900 0.326 0.000 1.240 303 G CA 0.401 45.667 45.100 0.276 0.000 0.842 303 G HN 1.326 nan 8.290 nan 0.000 0.584 304 G N -0.816 108.189 108.800 0.343 0.000 2.614 304 G HA2 0.510 4.470 3.960 -0.000 0.000 0.239 304 G HA3 0.510 4.470 3.960 -0.000 0.000 0.239 304 G C 0.537 175.619 174.900 0.304 0.000 1.240 304 G CA 0.334 45.624 45.100 0.317 0.000 0.842 304 G HN 0.873 nan 8.290 nan 0.000 0.584 305 G N -1.390 107.531 108.800 0.201 0.000 2.552 305 G HA2 0.549 4.509 3.960 -0.000 0.000 0.318 305 G HA3 0.549 4.509 3.960 -0.000 0.000 0.318 305 G C -0.670 174.188 174.900 -0.070 0.000 1.240 305 G CA -0.103 44.920 45.100 -0.128 0.000 1.002 305 G HN 0.925 nan 8.290 nan 0.000 0.493 306 S N -1.411 114.243 115.700 -0.077 0.000 2.549 306 S HA 0.572 5.042 4.470 -0.000 0.000 0.280 306 S C -1.542 173.149 174.600 0.152 0.000 1.109 306 S CA -0.657 57.586 58.200 0.073 0.000 0.905 306 S CB 1.191 64.457 63.200 0.109 0.000 1.081 306 S HN 0.609 nan 8.310 nan 0.000 0.477 307 F N 5.727 125.713 119.950 0.060 0.000 2.424 307 F HA 0.704 5.230 4.527 -0.000 0.000 0.356 307 F C -0.762 175.107 175.800 0.115 0.000 1.110 307 F CA -0.405 57.662 58.000 0.112 0.000 1.161 307 F CB 0.178 39.227 39.000 0.083 0.000 1.115 307 F HN 0.440 nan 8.300 nan 0.000 0.507 308 I N 5.679 125.985 120.570 -0.439 0.000 2.571 308 I HA 0.185 4.355 4.170 -0.000 0.000 0.289 308 I C -1.031 174.866 176.117 -0.365 0.000 1.115 308 I CA -1.003 60.016 61.300 -0.468 0.000 1.045 308 I CB 1.862 39.422 38.000 -0.735 0.000 1.238 308 I HN 0.431 nan 8.210 nan 0.000 0.424 309 D N 5.172 125.348 120.400 -0.374 0.000 2.686 309 D HA -0.189 4.451 4.640 -0.000 0.000 0.235 309 D C 1.156 177.355 176.300 -0.169 0.000 1.160 309 D CA 1.876 55.766 54.000 -0.182 0.000 0.645 309 D CB -0.872 39.900 40.800 -0.046 0.000 1.039 309 D HN 1.189 nan 8.370 nan 0.000 0.423 310 G N -0.506 108.077 108.800 -0.361 0.000 2.179 310 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.260 310 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.260 310 G C 0.340 175.246 174.900 0.011 0.000 0.977 310 G CA 0.710 45.786 45.100 -0.039 0.000 0.641 310 G HN 0.744 nan 8.290 nan 0.000 0.533 311 R N -0.979 119.430 120.500 -0.151 0.000 2.867 311 R HA 0.816 5.156 4.340 -0.000 0.000 0.268 311 R C -1.111 175.128 176.300 -0.102 0.000 1.014 311 R CA -0.738 55.291 56.100 -0.119 0.000 0.946 311 R CB 2.275 32.371 30.300 -0.340 0.000 1.208 311 R HN 0.473 nan 8.270 nan 0.000 0.477 312 V N 1.428 121.245 119.914 -0.162 0.000 2.472 312 V HA 0.495 4.614 4.120 -0.000 0.000 0.290 312 V C -1.539 174.293 176.094 -0.436 0.000 1.037 312 V CA -0.661 61.567 62.300 -0.121 0.000 0.908 312 V CB 0.943 32.742 31.823 -0.041 0.000 0.985 312 V HN 0.673 nan 8.190 nan 0.000 0.454 313 W N 6.000 127.075 121.300 -0.374 0.000 2.532 313 W HA 0.707 5.367 4.660 -0.000 0.000 0.321 313 W C -0.939 175.334 176.519 -0.410 0.000 1.037 313 W CA -0.730 56.448 57.345 -0.278 0.000 1.220 313 W CB 1.345 30.697 29.460 -0.180 0.000 1.361 313 W HN 0.365 nan 8.180 nan 0.000 0.468 314 F N 2.014 122.073 119.950 0.183 0.000 2.529 314 F HA 0.434 4.960 4.527 -0.001 0.000 0.320 314 F C 0.647 176.550 175.800 0.172 0.000 1.118 314 F CA -1.278 56.817 58.000 0.158 0.000 0.915 314 F CB 1.711 40.758 39.000 0.078 0.000 1.161 314 F HN 0.234 nan 8.300 nan 0.000 0.445 315 S N 1.818 117.752 115.700 0.389 0.000 2.580 315 S HA 0.783 5.253 4.470 -0.000 0.000 0.274 315 S C -0.635 174.151 174.600 0.309 0.000 1.329 315 S CA -0.554 57.830 58.200 0.306 0.000 1.036 315 S CB 1.342 64.709 63.200 0.278 0.000 0.919 315 S HN 0.427 nan 8.310 nan 0.000 0.515 316 V N 3.010 123.092 119.914 0.279 0.000 3.049 316 V HA 0.735 4.854 4.120 -0.000 0.000 0.309 316 V C -1.260 175.058 176.094 0.373 0.000 1.148 316 V CA -0.856 61.602 62.300 0.264 0.000 0.990 316 V CB 1.897 33.791 31.823 0.119 0.000 1.039 316 V HN 1.054 nan 8.190 nan 0.000 0.430 317 Y N 0.738 121.124 120.300 0.144 0.000 2.638 317 Y HA 1.008 5.557 4.550 -0.000 0.000 0.335 317 Y C -0.211 175.876 175.900 0.311 0.000 1.155 317 Y CA -0.589 57.674 58.100 0.271 0.000 1.046 317 Y CB 1.566 40.173 38.460 0.245 0.000 1.303 317 Y HN 1.116 nan 8.280 nan 0.000 0.460 318 G N -0.484 108.533 108.800 0.361 0.000 2.399 318 G HA2 0.498 4.458 3.960 -0.000 0.000 0.256 318 G HA3 0.498 4.458 3.960 -0.000 0.000 0.256 318 G C -1.280 173.810 174.900 0.318 0.000 1.236 318 G CA -0.239 44.969 45.100 0.181 0.000 0.914 318 G HN 1.372 nan 8.290 nan 0.000 0.482 319 G N -0.650 108.174 108.800 0.041 0.000 2.448 319 G HA2 0.663 4.623 3.960 -0.000 0.000 0.324 319 G HA3 0.663 4.623 3.960 -0.000 0.000 0.324 319 G C -0.563 174.264 174.900 -0.122 0.000 1.203 319 G CA -0.680 44.448 45.100 0.046 0.000 0.954 319 G HN 0.597 nan 8.290 nan 0.000 0.480 320 L N 0.960 122.037 121.223 -0.244 0.000 2.343 320 L HA 0.408 4.747 4.340 -0.000 0.000 0.275 320 L C 0.460 177.231 176.870 -0.165 0.000 1.056 320 L CA -0.899 53.705 54.840 -0.394 0.000 0.804 320 L CB 1.581 43.355 42.059 -0.475 0.000 1.203 320 L HN 0.358 nan 8.230 nan 0.000 0.440 321 K N 2.701 123.017 120.400 -0.140 0.000 2.412 321 K HA 0.195 4.514 4.320 -0.000 0.000 0.281 321 K C -2.327 174.239 176.600 -0.057 0.000 1.027 321 K CA -1.547 54.707 56.287 -0.055 0.000 0.989 321 K CB 0.269 32.752 32.500 -0.028 0.000 0.935 321 K HN 0.228 nan 8.250 nan 0.000 0.475 322 P HA -0.016 nan 4.420 nan 0.000 0.268 322 P C -0.653 176.634 177.300 -0.022 0.000 1.204 322 P CA 0.352 63.441 63.100 -0.018 0.000 0.768 322 P CB 0.363 32.067 31.700 0.006 0.000 0.842 323 N N -1.629 117.054 118.700 -0.028 0.000 2.936 323 N HA -0.172 4.568 4.740 -0.000 0.000 0.236 323 N C -0.088 175.403 175.510 -0.031 0.000 0.930 323 N CA 0.614 53.649 53.050 -0.025 0.000 0.966 323 N CB -1.341 37.138 38.487 -0.013 0.000 1.090 323 N HN 0.591 nan 8.380 nan 0.000 0.592 324 S N -0.020 115.653 115.700 -0.045 0.000 2.608 324 S HA 0.321 4.790 4.470 -0.000 0.000 0.261 324 S C -1.569 173.000 174.600 -0.052 0.000 1.314 324 S CA -1.107 57.066 58.200 -0.046 0.000 0.992 324 S CB 1.359 64.522 63.200 -0.062 0.000 0.935 324 S HN -0.200 nan 8.310 nan 0.000 0.564 325 P HA -0.053 nan 4.420 nan 0.000 0.215 325 P C 1.525 178.791 177.300 -0.056 0.000 1.153 325 P CA 1.386 64.463 63.100 -0.039 0.000 0.853 325 P CB -0.130 31.555 31.700 -0.025 0.000 0.788 326 S N -0.712 114.942 115.700 -0.076 0.000 2.368 326 S HA -0.198 4.271 4.470 -0.000 0.000 0.225 326 S C 1.779 176.299 174.600 -0.135 0.000 1.030 326 S CA 1.736 59.872 58.200 -0.107 0.000 0.999 326 S CB -1.136 61.965 63.200 -0.165 0.000 0.844 326 S HN 0.266 nan 8.310 nan 0.000 0.459 327 D N 0.696 121.010 120.400 -0.143 0.000 2.149 327 D HA -0.060 4.579 4.640 -0.000 0.000 0.201 327 D C 1.904 178.154 176.300 -0.084 0.000 0.972 327 D CA 1.312 55.237 54.000 -0.125 0.000 0.835 327 D CB -0.199 40.533 40.800 -0.112 0.000 0.966 327 D HN 0.252 nan 8.370 nan 0.000 0.476 328 T N -0.689 113.824 114.554 -0.067 0.000 2.746 328 T HA -0.113 4.236 4.350 -0.000 0.000 0.267 328 T C 2.033 176.702 174.700 -0.053 0.000 1.039 328 T CA 1.057 63.127 62.100 -0.050 0.000 1.142 328 T CB -0.345 68.500 68.868 -0.039 0.000 0.866 328 T HN -0.004 nan 8.240 nan 0.000 0.444 329 V N 1.551 121.430 119.914 -0.057 0.000 2.626 329 V HA -0.109 4.010 4.120 -0.000 0.000 0.252 329 V C 2.524 178.576 176.094 -0.071 0.000 1.067 329 V CA 1.375 63.641 62.300 -0.056 0.000 1.081 329 V CB -0.475 31.318 31.823 -0.051 0.000 0.686 329 V HN 0.456 nan 8.190 nan 0.000 0.468 330 Q N -0.384 119.365 119.800 -0.086 0.000 2.398 330 Q HA 0.071 4.410 4.340 -0.000 0.000 0.204 330 Q C 0.783 176.717 176.000 -0.110 0.000 0.932 330 Q CA -0.039 55.697 55.803 -0.112 0.000 0.916 330 Q CB 0.042 28.705 28.738 -0.125 0.000 1.024 330 Q HN 0.682 nan 8.270 nan 0.000 0.504 331 E N 0.338 120.492 120.200 -0.076 0.000 2.694 331 E HA 0.007 4.357 4.350 -0.000 0.000 0.250 331 E C 0.765 177.337 176.600 -0.048 0.000 0.963 331 E CA 0.764 57.132 56.400 -0.055 0.000 0.949 331 E CB 0.002 29.678 29.700 -0.038 0.000 0.911 331 E HN 0.471 nan 8.360 nan 0.000 0.500 332 G N 3.568 112.347 108.800 -0.035 0.000 2.212 332 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.266 332 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.266 332 G C 0.123 175.047 174.900 0.039 0.000 0.978 332 G CA 0.323 45.427 45.100 0.007 0.000 0.632 332 G HN 0.463 nan 8.290 nan 0.000 0.537 333 K N 0.026 120.382 120.400 -0.074 0.000 2.218 333 K HA 0.616 4.936 4.320 -0.000 0.000 0.276 333 K C -0.102 176.370 176.600 -0.214 0.000 1.022 333 K CA -0.051 56.146 56.287 -0.150 0.000 0.946 333 K CB 0.901 33.278 32.500 -0.205 0.000 1.000 333 K HN 0.712 nan 8.250 nan 0.000 0.468 334 Y N -2.283 117.872 120.300 -0.242 0.000 2.741 334 Y HA 0.609 5.159 4.550 -0.000 0.000 0.339 334 Y C -1.916 173.964 175.900 -0.033 0.000 1.226 334 Y CA -1.318 56.690 58.100 -0.153 0.000 1.072 334 Y CB 1.036 39.498 38.460 0.004 0.000 1.331 334 Y HN 0.263 nan 8.280 nan 0.000 0.453 335 V N 2.729 122.675 119.914 0.053 0.000 2.969 335 V HA 0.648 4.768 4.120 -0.000 0.000 0.304 335 V C -1.740 174.296 176.094 -0.096 0.000 1.192 335 V CA -0.927 61.235 62.300 -0.230 0.000 0.962 335 V CB 2.028 33.624 31.823 -0.379 0.000 1.045 335 V HN 0.801 nan 8.190 nan 0.000 0.428 336 I N 6.668 127.127 120.570 -0.185 0.000 2.362 336 I HA 0.472 4.642 4.170 -0.000 0.000 0.289 336 I C -1.408 174.546 176.117 -0.272 0.000 0.994 336 I CA -0.579 60.687 61.300 -0.056 0.000 1.158 336 I CB 1.652 39.702 38.000 0.084 0.000 1.315 336 I HN 0.538 nan 8.210 nan 0.000 0.451 337 Y N 6.058 126.370 120.300 0.021 0.000 2.331 337 Y HA 0.429 4.979 4.550 -0.000 0.000 0.338 337 Y C 0.115 176.080 175.900 0.109 0.000 0.992 337 Y CA -1.025 56.958 58.100 -0.194 0.000 1.121 337 Y CB 1.117 39.044 38.460 -0.889 0.000 1.184 337 Y HN 0.316 nan 8.280 nan 0.000 0.469 338 K N 3.182 123.781 120.400 0.331 0.000 2.098 338 K HA 0.458 4.777 4.320 -0.000 0.000 0.258 338 K C 0.007 176.856 176.600 0.415 0.000 0.973 338 K CA -0.857 55.640 56.287 0.350 0.000 0.898 338 K CB 1.324 33.947 32.500 0.205 0.000 1.057 338 K HN 0.582 nan 8.250 nan 0.000 0.447 339 R N 1.286 121.987 120.500 0.334 0.000 2.390 339 R HA 0.088 4.427 4.340 -0.000 0.000 0.291 339 R C -0.165 176.259 176.300 0.208 0.000 1.070 339 R CA -0.611 55.638 56.100 0.248 0.000 1.014 339 R CB 0.239 30.624 30.300 0.142 0.000 1.007 339 R HN 0.537 nan 8.270 nan 0.000 0.466 340 Y N 4.330 124.688 120.300 0.097 0.000 2.802 340 Y HA -0.220 4.329 4.550 -0.000 0.000 0.333 340 Y C 0.543 176.480 175.900 0.062 0.000 1.244 340 Y CA 0.385 58.528 58.100 0.073 0.000 1.558 340 Y CB -0.037 38.459 38.460 0.059 0.000 1.233 340 Y HN 0.697 nan 8.280 nan 0.000 0.547 341 N N 4.482 122.878 118.700 -0.506 0.000 2.698 341 N HA -0.284 4.456 4.740 -0.000 0.000 0.258 341 N C -1.077 174.340 175.510 -0.154 0.000 0.978 341 N CA 1.499 54.301 53.050 -0.413 0.000 0.777 341 N CB -0.676 37.409 38.487 -0.670 0.000 0.907 341 N HN 0.692 nan 8.380 nan 0.000 0.543 342 D N -0.296 120.070 120.400 -0.056 0.000 3.449 342 D HA 0.019 4.659 4.640 -0.000 0.000 0.262 342 D C -0.469 175.850 176.300 0.031 0.000 1.343 342 D CA -0.192 53.810 54.000 0.002 0.000 0.787 342 D CB 0.299 41.120 40.800 0.035 0.000 1.412 342 D HN 0.158 nan 8.370 nan 0.000 0.652 343 T N 0.163 114.726 114.554 0.015 0.000 2.916 343 T HA 0.149 4.498 4.350 -0.000 0.000 0.303 343 T C 0.470 175.193 174.700 0.040 0.000 1.025 343 T CA -0.192 61.929 62.100 0.034 0.000 1.142 343 T CB 0.263 69.142 68.868 0.018 0.000 0.947 343 T HN 0.425 nan 8.240 nan 0.000 0.544 344 c N 9.191 127.823 118.600 0.054 0.000 2.629 344 c HA 0.434 5.004 4.570 -0.000 0.000 0.410 344 c C -0.358 173.755 174.090 0.038 0.000 1.339 344 c CA -1.668 54.691 56.329 0.049 0.000 1.810 344 c CB 0.177 42.719 42.510 0.053 0.000 2.549 344 c HN 0.842 nan 8.230 nan 0.000 0.589 345 P HA 0.025 nan 4.420 nan 0.000 0.229 345 P C 0.032 177.346 177.300 0.022 0.000 1.160 345 P CA 0.661 63.773 63.100 0.020 0.000 0.777 345 P CB -0.045 31.661 31.700 0.009 0.000 0.814 346 D N 1.504 121.932 120.400 0.046 0.000 2.449 346 D HA -0.000 4.640 4.640 -0.000 0.000 0.236 346 D C 0.754 177.096 176.300 0.070 0.000 1.149 346 D CA 0.542 54.585 54.000 0.072 0.000 0.878 346 D CB 0.603 41.535 40.800 0.220 0.000 1.198 346 D HN 0.022 nan 8.370 nan 0.000 0.446 347 E N 1.176 121.412 120.200 0.060 0.000 2.398 347 E HA -0.073 4.277 4.350 -0.000 0.000 0.263 347 E C 0.996 177.644 176.600 0.079 0.000 1.046 347 E CA -0.113 56.319 56.400 0.052 0.000 0.908 347 E CB 0.747 30.466 29.700 0.033 0.000 0.963 347 E HN 0.222 nan 8.360 nan 0.000 0.431 348 Q N 2.584 122.412 119.800 0.046 0.000 2.062 348 Q HA -0.220 4.120 4.340 -0.000 0.000 0.209 348 Q C 1.437 177.447 176.000 0.018 0.000 0.996 348 Q CA 2.137 57.958 55.803 0.031 0.000 0.859 348 Q CB -0.400 28.353 28.738 0.026 0.000 0.920 348 Q HN 0.724 nan 8.270 nan 0.000 0.415 349 D N -0.715 119.702 120.400 0.029 0.000 2.133 349 D HA -0.244 4.396 4.640 -0.000 0.000 0.192 349 D C 1.912 178.222 176.300 0.017 0.000 1.001 349 D CA 1.482 55.491 54.000 0.015 0.000 0.844 349 D CB -0.897 39.922 40.800 0.032 0.000 0.944 349 D HN 0.338 nan 8.370 nan 0.000 0.447 350 Y N 1.467 121.730 120.300 -0.060 0.000 2.200 350 Y HA -0.138 4.412 4.550 -0.000 0.000 0.290 350 Y C 2.723 178.566 175.900 -0.095 0.000 1.137 350 Y CA 1.745 59.804 58.100 -0.068 0.000 1.163 350 Y CB -0.309 38.119 38.460 -0.053 0.000 0.988 350 Y HN -0.041 nan 8.280 nan 0.000 0.518 351 Q N -0.144 119.598 119.800 -0.096 0.000 2.084 351 Q HA -0.191 4.148 4.340 -0.000 0.000 0.202 351 Q C 2.323 178.147 176.000 -0.292 0.000 0.978 351 Q CA 2.107 57.788 55.803 -0.204 0.000 0.844 351 Q CB -0.216 28.477 28.738 -0.075 0.000 0.898 351 Q HN 0.556 nan 8.270 nan 0.000 0.426 352 I N 0.180 120.591 120.570 -0.266 0.000 2.226 352 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 352 I C 2.631 178.453 176.117 -0.491 0.000 1.100 352 I CA 1.005 62.030 61.300 -0.458 0.000 1.374 352 I CB -0.263 37.523 38.000 -0.357 0.000 1.057 352 I HN 0.152 nan 8.210 nan 0.000 0.413 353 R N 0.607 120.899 120.500 -0.347 0.000 2.096 353 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 353 R C 2.352 178.466 176.300 -0.310 0.000 1.127 353 R CA 1.350 57.275 56.100 -0.291 0.000 0.968 353 R CB 0.040 30.206 30.300 -0.223 0.000 0.861 353 R HN 0.204 nan 8.270 nan 0.000 0.440 354 M N -0.069 119.274 119.600 -0.428 0.000 2.156 354 M HA -0.023 4.456 4.480 -0.000 0.000 0.264 354 M C 2.421 178.578 176.300 -0.238 0.000 1.067 354 M CA 1.476 56.550 55.300 -0.378 0.000 1.131 354 M CB -0.961 31.322 32.600 -0.528 0.000 1.368 354 M HN 0.250 nan 8.290 nan 0.000 0.416 355 A N 0.718 123.382 122.820 -0.261 0.000 1.883 355 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 355 A C 2.283 179.953 177.584 0.143 0.000 1.186 355 A CA 1.834 53.835 52.037 -0.060 0.000 0.624 355 A CB -0.588 18.385 19.000 -0.045 0.000 0.822 355 A HN 0.474 nan 8.150 nan 0.000 0.444 356 K N 0.215 120.579 120.400 -0.060 0.000 2.057 356 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 356 K C 2.313 179.018 176.600 0.176 0.000 1.049 356 K CA 1.700 58.028 56.287 0.068 0.000 0.931 356 K CB -0.249 32.181 32.500 -0.115 0.000 0.714 356 K HN 0.654 nan 8.250 nan 0.000 0.440 357 S N 0.639 116.372 115.700 0.055 0.000 2.515 357 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 357 S C 1.898 176.561 174.600 0.104 0.000 0.987 357 S CA 1.110 59.349 58.200 0.066 0.000 0.936 357 S CB -0.232 62.964 63.200 -0.007 0.000 0.766 357 S HN 0.289 nan 8.310 nan 0.000 0.528 358 S N 0.170 115.940 115.700 0.117 0.000 2.474 358 S HA -0.023 4.447 4.470 -0.000 0.000 0.235 358 S C 1.265 175.853 174.600 -0.020 0.000 0.997 358 S CA 0.279 58.513 58.200 0.056 0.000 0.949 358 S CB -0.903 62.356 63.200 0.098 0.000 0.766 358 S HN 0.647 nan 8.310 nan 0.000 0.517 359 Y N 1.468 121.836 120.300 0.114 0.000 2.511 359 Y HA 0.373 4.923 4.550 -0.001 0.000 0.279 359 Y C 1.084 177.046 175.900 0.104 0.000 1.157 359 Y CA 0.152 58.319 58.100 0.112 0.000 1.300 359 Y CB 0.154 38.672 38.460 0.096 0.000 1.052 359 Y HN 0.219 nan 8.280 nan 0.000 0.529 360 K N 1.389 121.916 120.400 0.211 0.000 3.022 360 K HA 0.229 4.548 4.320 -0.000 0.000 0.178 360 K C -2.856 173.814 176.600 0.116 0.000 1.089 360 K CA -1.601 54.781 56.287 0.158 0.000 0.916 360 K CB 0.858 33.434 32.500 0.127 0.000 1.159 360 K HN -0.035 nan 8.250 nan 0.000 0.592 361 P HA -0.021 nan 4.420 nan 0.000 0.270 361 P C 0.768 178.092 177.300 0.039 0.000 1.223 361 P CA 0.121 63.261 63.100 0.066 0.000 0.785 361 P CB 1.081 32.821 31.700 0.067 0.000 0.923 362 G N 1.640 110.437 108.800 -0.005 0.000 2.443 362 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 362 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 362 G C 1.658 176.495 174.900 -0.105 0.000 1.131 362 G CA 0.251 45.333 45.100 -0.030 0.000 0.775 362 G HN 0.563 nan 8.290 nan 0.000 0.547 363 R N -0.579 119.797 120.500 -0.208 0.000 2.154 363 R HA -0.104 4.236 4.340 -0.000 0.000 0.248 363 R C 0.615 176.481 176.300 -0.723 0.000 1.155 363 R CA 1.222 57.025 56.100 -0.495 0.000 0.979 363 R CB -0.269 29.619 30.300 -0.688 0.000 0.869 363 R HN 0.376 nan 8.270 nan 0.000 0.452 364 F N -0.559 119.327 119.950 -0.107 0.000 2.855 364 F HA 0.372 4.899 4.527 -0.000 0.000 0.317 364 F C 0.948 176.744 175.800 -0.007 0.000 1.169 364 F CA 0.004 57.921 58.000 -0.138 0.000 1.299 364 F CB 1.182 39.941 39.000 -0.401 0.000 0.962 364 F HN 0.194 nan 8.300 nan 0.000 0.506 365 G N 0.211 109.069 108.800 0.096 0.000 2.179 365 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.257 365 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.257 365 G C 1.260 176.222 174.900 0.102 0.000 1.010 365 G CA 0.290 45.446 45.100 0.094 0.000 0.736 365 G HN 1.344 nan 8.290 nan 0.000 0.513 366 G N -1.691 107.174 108.800 0.109 0.000 2.176 366 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.253 366 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.253 366 G C 0.467 175.441 174.900 0.123 0.000 0.979 366 G CA 0.825 45.986 45.100 0.101 0.000 0.641 366 G HN 0.884 nan 8.290 nan 0.000 0.530 367 K N 0.471 120.974 120.400 0.171 0.000 2.326 367 K HA 0.259 4.579 4.320 -0.000 0.000 0.275 367 K C 0.786 177.491 176.600 0.175 0.000 1.018 367 K CA -0.586 55.806 56.287 0.175 0.000 0.962 367 K CB 0.830 33.493 32.500 0.271 0.000 0.953 367 K HN 0.407 nan 8.250 nan 0.000 0.475 368 R N 3.130 123.699 120.500 0.116 0.000 2.316 368 R HA 0.085 4.425 4.340 -0.000 0.000 0.314 368 R C -0.146 176.245 176.300 0.151 0.000 1.069 368 R CA -0.414 55.761 56.100 0.126 0.000 0.959 368 R CB 0.299 30.627 30.300 0.047 0.000 0.987 368 R HN 0.363 nan 8.270 nan 0.000 0.446 369 I N 4.642 125.351 120.570 0.231 0.000 2.322 369 I HA 0.123 4.293 4.170 -0.000 0.000 0.292 369 I C 0.145 176.425 176.117 0.272 0.000 1.060 369 I CA -0.176 61.292 61.300 0.280 0.000 1.309 369 I CB 0.716 38.897 38.000 0.301 0.000 1.415 369 I HN 0.590 nan 8.210 nan 0.000 0.492 370 Q N 4.874 124.823 119.800 0.250 0.000 2.274 370 Q HA 0.387 4.727 4.340 -0.000 0.000 0.260 370 Q C -0.613 175.646 176.000 0.430 0.000 0.974 370 Q CA -0.604 55.347 55.803 0.247 0.000 0.876 370 Q CB 1.723 30.431 28.738 -0.051 0.000 1.297 370 Q HN 0.499 nan 8.270 nan 0.000 0.446 371 Q N 1.664 121.664 119.800 0.333 0.000 2.235 371 Q HA 0.778 5.118 4.340 -0.000 0.000 0.250 371 Q C -1.695 174.501 176.000 0.327 0.000 0.909 371 Q CA 0.006 55.991 55.803 0.303 0.000 0.910 371 Q CB 1.420 30.243 28.738 0.142 0.000 1.223 371 Q HN 0.714 nan 8.270 nan 0.000 0.432 372 A N 3.639 126.651 122.820 0.320 0.000 2.588 372 A HA 0.825 5.144 4.320 -0.000 0.000 0.290 372 A C -1.543 176.159 177.584 0.197 0.000 1.136 372 A CA -0.702 51.497 52.037 0.271 0.000 0.681 372 A CB 1.212 20.423 19.000 0.351 0.000 1.282 372 A HN 0.667 nan 8.150 nan 0.000 0.421 373 I N 0.431 121.098 120.570 0.162 0.000 2.534 373 I HA 0.430 4.599 4.170 -0.000 0.000 0.288 373 I C -1.405 174.784 176.117 0.119 0.000 1.077 373 I CA -0.576 60.834 61.300 0.183 0.000 1.051 373 I CB 1.998 40.134 38.000 0.226 0.000 1.234 373 I HN 0.542 nan 8.210 nan 0.000 0.425 374 L N 6.646 127.938 121.223 0.116 0.000 2.313 374 L HA 0.654 4.994 4.340 -0.000 0.000 0.283 374 L C -0.101 176.706 176.870 -0.105 0.000 1.013 374 L CA 0.148 54.985 54.840 -0.005 0.000 0.816 374 L CB 1.695 43.779 42.059 0.042 0.000 1.236 374 L HN 0.690 nan 8.230 nan 0.000 0.419 375 S N 5.393 120.867 115.700 -0.377 0.000 2.532 375 S HA 0.871 5.340 4.470 -0.000 0.000 0.301 375 S C -0.561 173.721 174.600 -0.529 0.000 1.083 375 S CA -0.710 56.999 58.200 -0.817 0.000 1.025 375 S CB 1.327 63.445 63.200 -1.803 0.000 1.056 375 S HN 0.542 nan 8.310 nan 0.000 0.494 376 I N 1.152 121.436 120.570 -0.476 0.000 2.686 376 I HA 0.421 4.591 4.170 -0.000 0.000 0.295 376 I C -0.662 175.333 176.117 -0.203 0.000 1.114 376 I CA -1.074 60.057 61.300 -0.282 0.000 1.038 376 I CB 2.382 40.218 38.000 -0.273 0.000 1.238 376 I HN 0.571 nan 8.210 nan 0.000 0.420 377 K N 4.285 124.619 120.400 -0.111 0.000 2.416 377 K HA 0.240 4.559 4.320 -0.000 0.000 0.283 377 K C -0.971 175.668 176.600 0.066 0.000 1.037 377 K CA 0.018 56.286 56.287 -0.032 0.000 0.995 377 K CB 0.671 33.160 32.500 -0.019 0.000 0.938 377 K HN 0.379 nan 8.250 nan 0.000 0.475 378 V N 5.383 125.374 119.914 0.129 0.000 2.408 378 V HA 0.363 4.483 4.120 -0.000 0.000 0.267 378 V C -0.043 176.127 176.094 0.125 0.000 1.047 378 V CA 0.244 62.657 62.300 0.187 0.000 0.937 378 V CB 0.069 32.074 31.823 0.304 0.000 0.999 378 V HN 1.001 nan 8.190 nan 0.000 0.472 379 S N 2.483 118.232 115.700 0.080 0.000 2.661 379 S HA 0.233 4.702 4.470 -0.000 0.000 0.268 379 S C 0.603 175.199 174.600 -0.006 0.000 1.162 379 S CA 0.184 58.405 58.200 0.035 0.000 0.817 379 S CB 1.570 64.785 63.200 0.026 0.000 1.141 379 S HN 0.470 nan 8.310 nan 0.000 0.477 380 T N 0.893 115.431 114.554 -0.027 0.000 2.977 380 T HA 0.139 4.489 4.350 -0.000 0.000 0.271 380 T C 0.412 175.056 174.700 -0.094 0.000 1.105 380 T CA 1.181 63.242 62.100 -0.065 0.000 1.116 380 T CB -0.708 68.121 68.868 -0.064 0.000 0.878 380 T HN 0.580 nan 8.240 nan 0.000 0.509 381 S N 1.640 117.302 115.700 -0.065 0.000 2.422 381 S HA 0.503 4.972 4.470 -0.000 0.000 0.298 381 S C -0.216 174.348 174.600 -0.060 0.000 1.118 381 S CA -0.634 57.524 58.200 -0.070 0.000 1.083 381 S CB 0.878 64.052 63.200 -0.043 0.000 0.971 381 S HN 0.361 nan 8.310 nan 0.000 0.478 382 L N 2.184 123.339 121.223 -0.114 0.000 2.436 382 L HA 0.411 4.751 4.340 -0.000 0.000 0.265 382 L C 1.452 178.343 176.870 0.034 0.000 1.168 382 L CA 0.051 54.799 54.840 -0.153 0.000 0.815 382 L CB 0.240 42.106 42.059 -0.322 0.000 1.109 382 L HN 0.939 nan 8.230 nan 0.000 0.462 383 G N 1.215 110.211 108.800 0.327 0.000 2.179 383 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 383 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 383 G C 0.234 175.182 174.900 0.080 0.000 1.010 383 G CA 0.316 45.542 45.100 0.209 0.000 0.736 383 G HN 0.720 nan 8.290 nan 0.000 0.513 384 E N 0.505 120.751 120.200 0.077 0.000 2.324 384 E HA 0.368 4.717 4.350 -0.000 0.000 0.271 384 E C 0.692 177.282 176.600 -0.018 0.000 1.028 384 E CA 0.151 56.561 56.400 0.017 0.000 0.890 384 E CB 0.167 29.876 29.700 0.015 0.000 1.004 384 E HN 0.279 nan 8.360 nan 0.000 0.431 385 D N 3.519 123.898 120.400 -0.035 0.000 2.735 385 D HA -0.122 4.518 4.640 -0.000 0.000 0.235 385 D C -2.467 173.774 176.300 -0.098 0.000 1.175 385 D CA 0.040 54.004 54.000 -0.061 0.000 0.683 385 D CB -0.299 40.467 40.800 -0.057 0.000 1.008 385 D HN 0.240 nan 8.370 nan 0.000 0.416 386 P HA 0.257 nan 4.420 nan 0.000 0.271 386 P C -0.692 176.510 177.300 -0.164 0.000 1.216 386 P CA -0.485 62.531 63.100 -0.141 0.000 0.771 386 P CB 1.326 32.960 31.700 -0.110 0.000 0.864 387 V N 4.351 124.141 119.914 -0.206 0.000 2.569 387 V HA 0.264 4.384 4.120 -0.000 0.000 0.301 387 V C -0.492 175.483 176.094 -0.198 0.000 1.044 387 V CA -0.641 61.546 62.300 -0.189 0.000 0.874 387 V CB 1.880 33.600 31.823 -0.171 0.000 1.002 387 V HN 0.349 nan 8.190 nan 0.000 0.424 388 L N 4.962 126.062 121.223 -0.205 0.000 2.265 388 L HA 0.666 5.006 4.340 -0.000 0.000 0.289 388 L C 0.281 177.107 176.870 -0.074 0.000 1.033 388 L CA 0.743 55.463 54.840 -0.200 0.000 0.814 388 L CB 1.493 43.300 42.059 -0.419 0.000 1.203 388 L HN 0.722 nan 8.230 nan 0.000 0.423 389 T N 4.513 119.068 114.554 0.002 0.000 2.799 389 T HA 0.528 4.878 4.350 -0.000 0.000 0.286 389 T C -0.516 174.242 174.700 0.097 0.000 0.973 389 T CA -0.345 61.787 62.100 0.055 0.000 1.035 389 T CB 1.288 70.214 68.868 0.096 0.000 0.932 389 T HN 0.320 nan 8.240 nan 0.000 0.469 390 V N 6.518 126.489 119.914 0.096 0.000 2.304 390 V HA 0.307 4.426 4.120 -0.000 0.000 0.278 390 V C -2.182 173.949 176.094 0.061 0.000 1.018 390 V CA -1.913 60.465 62.300 0.130 0.000 0.814 390 V CB 0.744 32.657 31.823 0.151 0.000 1.021 390 V HN 0.722 nan 8.190 nan 0.000 0.440 391 P HA 0.218 nan 4.420 nan 0.000 0.269 391 P C -2.540 174.750 177.300 -0.016 0.000 1.215 391 P CA -1.083 62.012 63.100 -0.008 0.000 0.780 391 P CB 0.003 31.677 31.700 -0.044 0.000 0.898 392 P HA 0.072 nan 4.420 nan 0.000 0.275 392 P C -0.164 177.100 177.300 -0.059 0.000 1.227 392 P CA -0.129 62.936 63.100 -0.058 0.000 0.781 392 P CB 0.617 32.276 31.700 -0.068 0.000 0.906 393 N N 0.758 119.397 118.700 -0.103 0.000 2.501 393 N HA -0.033 4.706 4.740 -0.000 0.000 0.195 393 N C 1.153 176.583 175.510 -0.133 0.000 1.213 393 N CA 0.605 53.584 53.050 -0.119 0.000 0.864 393 N CB -0.533 37.719 38.487 -0.391 0.000 0.999 393 N HN 0.517 nan 8.380 nan 0.000 0.454 394 T N -4.132 110.340 114.554 -0.137 0.000 3.107 394 T HA 0.164 4.514 4.350 -0.000 0.000 0.249 394 T C 1.573 176.226 174.700 -0.080 0.000 1.096 394 T CA 0.091 62.080 62.100 -0.186 0.000 1.012 394 T CB 0.273 69.029 68.868 -0.187 0.000 0.977 394 T HN -0.114 nan 8.240 nan 0.000 0.527 395 V N 1.294 121.216 119.914 0.013 0.000 2.948 395 V HA 0.204 4.324 4.120 -0.000 0.000 0.234 395 V C 1.269 177.545 176.094 0.303 0.000 1.205 395 V CA 0.860 63.247 62.300 0.146 0.000 1.234 395 V CB 0.290 32.150 31.823 0.062 0.000 1.020 395 V HN 0.659 nan 8.190 nan 0.000 0.491 396 T N 0.425 115.064 114.554 0.142 0.000 2.909 396 T HA 0.652 5.002 4.350 -0.000 0.000 0.286 396 T C -0.220 174.688 174.700 0.347 0.000 1.002 396 T CA -0.304 61.879 62.100 0.139 0.000 1.074 396 T CB 1.470 70.291 68.868 -0.077 0.000 0.984 396 T HN 0.073 nan 8.240 nan 0.000 0.495 397 L N 1.655 123.089 121.223 0.352 0.000 2.543 397 L HA 0.415 4.754 4.340 -0.000 0.000 0.231 397 L C 1.345 178.260 176.870 0.075 0.000 1.194 397 L CA -1.322 53.624 54.840 0.177 0.000 0.823 397 L CB 0.389 42.472 42.059 0.041 0.000 1.374 397 L HN 0.684 nan 8.230 nan 0.000 0.507 398 M N 0.779 120.196 119.600 -0.305 0.000 2.240 398 M HA 0.011 4.491 4.480 -0.000 0.000 0.346 398 M C 0.489 176.831 176.300 0.069 0.000 1.236 398 M CA 0.250 55.462 55.300 -0.146 0.000 0.986 398 M CB 0.369 32.844 32.600 -0.207 0.000 1.786 398 M HN 0.607 nan 8.290 nan 0.000 0.457 399 G N 3.531 112.449 108.800 0.196 0.000 2.484 399 G HA2 0.457 4.417 3.960 -0.000 0.000 0.235 399 G HA3 0.457 4.417 3.960 -0.000 0.000 0.235 399 G C -0.637 174.378 174.900 0.192 0.000 1.282 399 G CA 0.050 45.302 45.100 0.254 0.000 0.857 399 G HN 1.111 nan 8.290 nan 0.000 0.571 400 A N 1.494 124.304 122.820 -0.016 0.000 2.511 400 A HA 0.659 4.979 4.320 -0.000 0.000 0.293 400 A C -0.253 176.818 177.584 -0.855 0.000 1.098 400 A CA -0.755 50.998 52.037 -0.474 0.000 0.643 400 A CB 0.446 19.308 19.000 -0.232 0.000 1.302 400 A HN 0.670 nan 8.150 nan 0.000 0.446 401 E N -0.665 119.013 120.200 -0.870 0.000 2.438 401 E HA 0.395 4.745 4.350 -0.000 0.000 0.261 401 E C 0.438 176.997 176.600 -0.068 0.000 1.103 401 E CA 1.107 57.293 56.400 -0.356 0.000 0.959 401 E CB 0.637 30.375 29.700 0.063 0.000 0.958 401 E HN 1.082 nan 8.360 nan 0.000 0.447 402 G N 0.622 109.551 108.800 0.216 0.000 2.489 402 G HA2 0.474 4.433 3.960 -0.000 0.000 0.305 402 G HA3 0.474 4.433 3.960 -0.000 0.000 0.305 402 G C -1.578 173.628 174.900 0.511 0.000 1.311 402 G CA -0.791 44.446 45.100 0.229 0.000 0.813 402 G HN 0.441 nan 8.290 nan 0.000 0.480 403 R N -0.833 119.951 120.500 0.473 0.000 2.643 403 R HA 0.567 4.907 4.340 -0.000 0.000 0.269 403 R C -1.629 174.899 176.300 0.380 0.000 1.037 403 R CA -0.793 55.593 56.100 0.477 0.000 0.894 403 R CB 1.629 32.281 30.300 0.588 0.000 1.238 403 R HN 0.380 nan 8.270 nan 0.000 0.459 404 I N 5.282 126.044 120.570 0.321 0.000 2.330 404 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 404 I C -0.691 175.590 176.117 0.273 0.000 1.001 404 I CA -0.673 60.786 61.300 0.265 0.000 1.193 404 I CB 1.016 39.130 38.000 0.191 0.000 1.345 404 I HN 0.469 nan 8.210 nan 0.000 0.461 405 L N 5.708 127.125 121.223 0.322 0.000 2.333 405 L HA 0.661 5.001 4.340 -0.000 0.000 0.269 405 L C 0.269 177.363 176.870 0.374 0.000 1.010 405 L CA -0.273 54.771 54.840 0.340 0.000 0.818 405 L CB 1.973 44.222 42.059 0.317 0.000 1.306 405 L HN 0.416 nan 8.230 nan 0.000 0.430 406 T N 1.280 116.036 114.554 0.337 0.000 2.881 406 T HA 0.683 5.033 4.350 -0.000 0.000 0.291 406 T C -1.030 173.826 174.700 0.260 0.000 0.990 406 T CA -0.427 61.863 62.100 0.318 0.000 0.976 406 T CB 1.461 70.524 68.868 0.325 0.000 0.970 406 T HN 0.241 nan 8.240 nan 0.000 0.438 407 V N 3.133 123.188 119.914 0.235 0.000 2.482 407 V HA 0.773 4.893 4.120 -0.000 0.000 0.295 407 V C 0.844 176.970 176.094 0.053 0.000 1.026 407 V CA 0.089 62.498 62.300 0.183 0.000 0.856 407 V CB 0.767 32.721 31.823 0.219 0.000 1.001 407 V HN 1.257 nan 8.190 nan 0.000 0.424 408 G N 5.005 113.805 108.800 0.001 0.000 2.531 408 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.274 408 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.274 408 G C 0.866 175.720 174.900 -0.076 0.000 1.159 408 G CA 0.823 45.885 45.100 -0.063 0.000 0.969 408 G HN 1.486 nan 8.290 nan 0.000 0.554 409 T N -1.781 112.696 114.554 -0.128 0.000 3.086 409 T HA 0.565 4.914 4.350 -0.000 0.000 0.250 409 T C 0.939 175.368 174.700 -0.451 0.000 1.074 409 T CA 1.196 63.170 62.100 -0.209 0.000 0.988 409 T CB 0.128 68.898 68.868 -0.162 0.000 0.988 409 T HN 0.884 nan 8.240 nan 0.000 0.530 410 S N 1.707 117.159 115.700 -0.412 0.000 2.578 410 S HA 0.516 4.985 4.470 -0.000 0.000 0.283 410 S C -0.675 173.426 174.600 -0.831 0.000 1.195 410 S CA -0.787 57.054 58.200 -0.598 0.000 1.050 410 S CB 0.547 63.553 63.200 -0.323 0.000 1.012 410 S HN 0.478 nan 8.310 nan 0.000 0.511 411 H N 0.706 119.463 119.070 -0.523 0.000 2.679 411 H HA 0.628 5.184 4.556 -0.000 0.000 0.367 411 H C -1.254 173.701 175.328 -0.621 0.000 1.162 411 H CA -0.572 55.251 56.048 -0.375 0.000 1.181 411 H CB 1.150 30.753 29.762 -0.266 0.000 1.693 411 H HN 0.473 nan 8.280 nan 0.000 0.538 412 F N 0.667 120.738 119.950 0.203 0.000 2.613 412 F HA 0.283 4.809 4.527 -0.001 0.000 0.310 412 F C -0.541 175.392 175.800 0.221 0.000 1.085 412 F CA -0.907 57.219 58.000 0.211 0.000 0.945 412 F CB 2.259 41.368 39.000 0.181 0.000 1.298 412 F HN 0.188 nan 8.300 nan 0.000 0.455 413 L N 3.408 124.905 121.223 0.458 0.000 2.319 413 L HA 0.466 4.805 4.340 -0.000 0.000 0.281 413 L C -1.704 175.428 176.870 0.437 0.000 1.005 413 L CA -0.670 54.393 54.840 0.372 0.000 0.828 413 L CB 1.297 43.507 42.059 0.252 0.000 1.227 413 L HN 0.782 nan 8.230 nan 0.000 0.415 414 Y N 5.184 125.633 120.300 0.249 0.000 2.308 414 Y HA 0.414 4.963 4.550 -0.001 0.000 0.329 414 Y C -0.489 175.498 175.900 0.145 0.000 1.111 414 Y CA -0.319 57.868 58.100 0.143 0.000 1.179 414 Y CB 0.984 39.460 38.460 0.027 0.000 1.201 414 Y HN 0.724 nan 8.280 nan 0.000 0.483 415 Q N 6.988 126.398 119.800 -0.649 0.000 2.310 415 Q HA 0.317 4.657 4.340 -0.000 0.000 0.270 415 Q C -0.859 174.568 176.000 -0.956 0.000 1.025 415 Q CA -1.061 54.399 55.803 -0.571 0.000 0.772 415 Q CB 1.168 29.915 28.738 0.014 0.000 1.253 415 Q HN 0.930 nan 8.270 nan 0.000 0.450 416 R N 2.096 122.080 120.500 -0.861 0.000 2.640 416 R HA 0.091 4.431 4.340 -0.000 0.000 0.270 416 R C 0.103 176.243 176.300 -0.267 0.000 1.024 416 R CA 0.761 56.549 56.100 -0.519 0.000 1.085 416 R CB 0.321 30.478 30.300 -0.239 0.000 0.963 416 R HN 0.759 nan 8.270 nan 0.000 0.426 417 G N 2.487 111.190 108.800 -0.162 0.000 3.213 417 G HA2 0.049 4.009 3.960 -0.000 0.000 0.263 417 G HA3 0.049 4.009 3.960 -0.000 0.000 0.263 417 G C 0.261 175.117 174.900 -0.074 0.000 0.829 417 G CA -0.510 44.535 45.100 -0.093 0.000 1.983 417 G HN 0.675 nan 8.290 nan 0.000 0.616 418 S N 0.236 115.891 115.700 -0.075 0.000 2.527 418 S HA 0.075 4.544 4.470 -0.000 0.000 0.222 418 S C 1.764 176.352 174.600 -0.020 0.000 0.985 418 S CA 0.191 58.369 58.200 -0.037 0.000 0.921 418 S CB 0.280 63.468 63.200 -0.020 0.000 0.772 418 S HN 0.524 nan 8.310 nan 0.000 0.529 419 S N 0.191 115.858 115.700 -0.055 0.000 2.496 419 S HA 0.298 4.768 4.470 -0.000 0.000 0.260 419 S C 1.139 175.727 174.600 -0.019 0.000 1.122 419 S CA -0.417 57.750 58.200 -0.054 0.000 1.019 419 S CB -0.189 62.910 63.200 -0.168 0.000 1.226 419 S HN 0.426 nan 8.310 nan 0.000 0.502 420 Y N 0.093 120.427 120.300 0.056 0.000 2.516 420 Y HA 0.394 4.944 4.550 -0.000 0.000 0.291 420 Y C 0.327 176.309 175.900 0.137 0.000 1.131 420 Y CA -0.374 57.773 58.100 0.078 0.000 1.281 420 Y CB -0.453 38.050 38.460 0.072 0.000 1.013 420 Y HN 0.273 nan 8.280 nan 0.000 0.554 421 F N 1.618 121.291 119.950 -0.462 0.000 2.424 421 F HA 0.347 4.873 4.527 -0.001 0.000 0.356 421 F C 1.538 177.275 175.800 -0.105 0.000 1.110 421 F CA -0.651 57.213 58.000 -0.226 0.000 1.161 421 F CB 1.456 40.259 39.000 -0.327 0.000 1.115 421 F HN 0.057 nan 8.300 nan 0.000 0.507 422 S N 5.443 120.825 115.700 -0.530 0.000 2.387 422 S HA 0.237 4.707 4.470 -0.000 0.000 0.221 422 S C -1.968 172.385 174.600 -0.411 0.000 1.041 422 S CA 0.006 57.989 58.200 -0.361 0.000 0.959 422 S CB -0.594 62.473 63.200 -0.222 0.000 0.843 422 S HN 0.416 nan 8.310 nan 0.000 0.488 423 P HA 0.164 nan 4.420 nan 0.000 0.265 423 P C -1.011 176.168 177.300 -0.202 0.000 1.187 423 P CA 0.162 63.046 63.100 -0.361 0.000 0.766 423 P CB 0.366 31.840 31.700 -0.377 0.000 0.820 424 A N 3.932 126.621 122.820 -0.217 0.000 2.546 424 A HA 0.195 4.515 4.320 -0.000 0.000 0.243 424 A C -0.145 177.464 177.584 0.042 0.000 1.063 424 A CA 0.254 52.123 52.037 -0.280 0.000 0.757 424 A CB -0.723 17.719 19.000 -0.930 0.000 0.991 424 A HN 0.512 nan 8.150 nan 0.000 0.503 425 L N 2.705 123.964 121.223 0.060 0.000 2.307 425 L HA 0.537 4.877 4.340 -0.000 0.000 0.284 425 L C -0.466 176.464 176.870 0.100 0.000 1.023 425 L CA -0.177 54.653 54.840 -0.016 0.000 0.810 425 L CB 1.437 43.380 42.059 -0.194 0.000 1.231 425 L HN 0.601 nan 8.230 nan 0.000 0.423 426 L N 3.950 125.222 121.223 0.082 0.000 2.471 426 L HA 0.390 4.730 4.340 -0.000 0.000 0.263 426 L C -1.253 175.786 176.870 0.282 0.000 0.985 426 L CA -0.520 54.481 54.840 0.268 0.000 0.868 426 L CB 1.309 43.538 42.059 0.283 0.000 1.203 426 L HN 0.447 nan 8.230 nan 0.000 0.429 427 Y N 3.624 124.086 120.300 0.270 0.000 2.393 427 Y HA 0.252 4.802 4.550 -0.000 0.000 0.338 427 Y C -1.943 174.134 175.900 0.295 0.000 1.029 427 Y CA -2.149 56.077 58.100 0.210 0.000 1.239 427 Y CB 0.481 39.019 38.460 0.130 0.000 1.170 427 Y HN 0.352 nan 8.280 nan 0.000 0.515 428 P HA 0.043 nan 4.420 nan 0.000 0.268 428 P C -0.541 176.908 177.300 0.249 0.000 1.205 428 P CA 0.042 63.287 63.100 0.242 0.000 0.771 428 P CB 0.545 32.319 31.700 0.124 0.000 0.858 429 M N 3.109 122.758 119.600 0.082 0.000 2.259 429 M HA 0.423 4.903 4.480 -0.000 0.000 0.304 429 M C -0.946 175.380 176.300 0.043 0.000 1.019 429 M CA -0.267 55.093 55.300 0.099 0.000 0.922 429 M CB 1.689 34.320 32.600 0.052 0.000 1.600 429 M HN 0.327 nan 8.290 nan 0.000 0.433 430 T N 2.086 116.685 114.554 0.075 0.000 2.912 430 T HA 0.798 5.148 4.350 -0.000 0.000 0.288 430 T C -0.431 174.206 174.700 -0.104 0.000 1.030 430 T CA -0.759 61.356 62.100 0.025 0.000 1.020 430 T CB 1.711 70.638 68.868 0.098 0.000 1.056 430 T HN 0.676 nan 8.240 nan 0.000 0.480 431 V N -1.422 118.377 119.914 -0.193 0.000 2.823 431 V HA 0.958 5.078 4.120 -0.000 0.000 0.312 431 V C -0.435 175.602 176.094 -0.095 0.000 1.072 431 V CA -0.778 61.357 62.300 -0.274 0.000 0.937 431 V CB 1.659 33.039 31.823 -0.739 0.000 1.013 431 V HN 1.187 nan 8.190 nan 0.000 0.430 432 S N 3.171 118.875 115.700 0.006 0.000 2.653 432 S HA 0.448 4.917 4.470 -0.000 0.000 0.268 432 S C -0.513 174.139 174.600 0.087 0.000 1.153 432 S CA -0.449 57.774 58.200 0.039 0.000 1.036 432 S CB 0.273 63.487 63.200 0.023 0.000 1.103 432 S HN 1.256 nan 8.310 nan 0.000 0.466 433 N N 4.003 122.756 118.700 0.088 0.000 2.642 433 N HA -0.157 4.583 4.740 -0.000 0.000 0.269 433 N C 0.191 175.755 175.510 0.090 0.000 1.073 433 N CA 1.480 54.576 53.050 0.076 0.000 0.748 433 N CB -0.942 37.568 38.487 0.039 0.000 0.894 433 N HN 0.982 nan 8.380 nan 0.000 0.548 434 K N -4.211 116.276 120.400 0.145 0.000 3.606 434 K HA -0.254 4.065 4.320 -0.000 0.000 0.289 434 K C 0.443 177.099 176.600 0.093 0.000 1.221 434 K CA 1.956 58.256 56.287 0.021 0.000 1.028 434 K CB -1.532 30.927 32.500 -0.068 0.000 1.299 434 K HN 0.749 nan 8.250 nan 0.000 0.454 435 T N -1.887 112.817 114.554 0.249 0.000 2.942 435 T HA 0.823 5.172 4.350 -0.000 0.000 0.289 435 T C -0.340 174.545 174.700 0.308 0.000 1.044 435 T CA -0.377 61.867 62.100 0.239 0.000 1.023 435 T CB 2.499 71.428 68.868 0.102 0.000 1.123 435 T HN 0.318 nan 8.240 nan 0.000 0.512 436 A N 0.832 123.793 122.820 0.234 0.000 2.386 436 A HA 0.844 5.163 4.320 -0.000 0.000 0.308 436 A C -0.275 177.321 177.584 0.020 0.000 1.128 436 A CA -0.900 51.188 52.037 0.084 0.000 0.789 436 A CB 1.547 20.607 19.000 0.100 0.000 1.325 436 A HN 0.909 nan 8.150 nan 0.000 0.437 437 T N 1.525 116.061 114.554 -0.031 0.000 2.879 437 T HA 0.545 4.895 4.350 -0.000 0.000 0.290 437 T C -0.657 173.951 174.700 -0.153 0.000 0.993 437 T CA -0.181 61.858 62.100 -0.103 0.000 0.975 437 T CB 0.696 69.496 68.868 -0.113 0.000 0.981 437 T HN 0.481 nan 8.240 nan 0.000 0.439 438 L N 3.450 124.550 121.223 -0.206 0.000 2.344 438 L HA 0.647 4.986 4.340 -0.000 0.000 0.272 438 L C 0.254 176.944 176.870 -0.300 0.000 1.035 438 L CA -1.088 53.684 54.840 -0.114 0.000 0.807 438 L CB 1.213 43.217 42.059 -0.092 0.000 1.237 438 L HN 0.600 nan 8.230 nan 0.000 0.442 439 H N -0.234 118.910 119.070 0.124 0.000 2.864 439 H HA 0.300 4.856 4.556 -0.001 0.000 0.354 439 H C -0.601 174.815 175.328 0.147 0.000 1.208 439 H CA -0.988 55.120 56.048 0.100 0.000 1.191 439 H CB 1.879 31.661 29.762 0.034 0.000 1.889 439 H HN 0.464 nan 8.280 nan 0.000 0.574 440 S N 3.749 119.566 115.700 0.196 0.000 2.626 440 S HA -0.001 4.468 4.470 -0.000 0.000 0.303 440 S C -1.943 172.594 174.600 -0.105 0.000 1.256 440 S CA -0.674 57.572 58.200 0.077 0.000 1.069 440 S CB -0.058 63.170 63.200 0.047 0.000 0.807 440 S HN 0.378 nan 8.310 nan 0.000 0.500 441 P HA 0.218 nan 4.420 nan 0.000 0.276 441 P C -0.988 176.072 177.300 -0.400 0.000 1.252 441 P CA -0.479 62.349 63.100 -0.453 0.000 0.802 441 P CB 0.462 31.562 31.700 -1.000 0.000 1.035 442 Y N 0.075 120.231 120.300 -0.240 0.000 2.301 442 Y HA 0.387 4.937 4.550 -0.000 0.000 0.325 442 Y C 1.322 176.918 175.900 -0.507 0.000 1.203 442 Y CA 0.645 58.552 58.100 -0.321 0.000 1.255 442 Y CB 0.908 39.260 38.460 -0.180 0.000 1.232 442 Y HN 0.334 nan 8.280 nan 0.000 0.501 443 T N -0.348 113.883 114.554 -0.538 0.000 2.893 443 T HA 0.650 4.999 4.350 -0.000 0.000 0.293 443 T C -1.193 173.032 174.700 -0.793 0.000 1.027 443 T CA -0.874 60.959 62.100 -0.444 0.000 0.988 443 T CB 0.816 69.645 68.868 -0.065 0.000 1.043 443 T HN 0.276 nan 8.240 nan 0.000 0.461 444 F N 2.386 122.332 119.950 -0.007 0.000 2.443 444 F HA 0.439 4.966 4.527 -0.000 0.000 0.369 444 F C 1.409 177.217 175.800 0.013 0.000 1.090 444 F CA -1.269 56.737 58.000 0.010 0.000 1.129 444 F CB 0.842 39.837 39.000 -0.008 0.000 1.367 444 F HN 0.590 nan 8.300 nan 0.000 0.465 445 N N 2.176 120.933 118.700 0.095 0.000 2.258 445 N HA -0.205 4.534 4.740 -0.000 0.000 0.187 445 N C 1.850 177.435 175.510 0.125 0.000 1.012 445 N CA 1.613 54.713 53.050 0.083 0.000 0.870 445 N CB 0.236 38.791 38.487 0.114 0.000 0.977 445 N HN 0.628 nan 8.380 nan 0.000 0.434 446 A N -1.367 121.585 122.820 0.221 0.000 2.195 446 A HA 0.126 4.446 4.320 -0.000 0.000 0.210 446 A C 0.489 178.266 177.584 0.321 0.000 1.165 446 A CA -0.175 52.021 52.037 0.266 0.000 0.806 446 A CB -0.268 18.917 19.000 0.308 0.000 0.847 446 A HN 0.301 nan 8.150 nan 0.000 0.482 447 F N 3.326 123.245 119.950 -0.051 0.000 2.606 447 F HA 0.289 4.815 4.527 -0.001 0.000 0.347 447 F C 0.970 176.624 175.800 -0.244 0.000 1.207 447 F CA -0.781 56.922 58.000 -0.495 0.000 1.306 447 F CB -0.895 37.462 39.000 -1.073 0.000 1.657 447 F HN 0.153 nan 8.300 nan 0.000 0.606 448 T N 1.587 116.246 114.554 0.175 0.000 2.810 448 T HA 0.623 4.973 4.350 -0.000 0.000 0.277 448 T C 0.082 174.833 174.700 0.086 0.000 0.973 448 T CA -0.876 61.258 62.100 0.057 0.000 0.949 448 T CB 1.799 70.687 68.868 0.033 0.000 1.075 448 T HN 0.529 nan 8.240 nan 0.000 0.537 449 R N 0.040 120.550 120.500 0.016 0.000 2.740 449 R HA 0.504 4.844 4.340 -0.000 0.000 0.273 449 R C -3.490 172.818 176.300 0.012 0.000 0.998 449 R CA -2.284 53.832 56.100 0.026 0.000 0.900 449 R CB 0.820 31.117 30.300 -0.005 0.000 1.223 449 R HN 0.491 nan 8.270 nan 0.000 0.466 450 P HA 0.371 nan 4.420 nan 0.000 0.274 450 P C -0.447 176.858 177.300 0.009 0.000 1.231 450 P CA 0.009 63.120 63.100 0.018 0.000 0.790 450 P CB 1.269 32.985 31.700 0.027 0.000 0.951 451 G N 0.354 109.160 108.800 0.011 0.000 2.698 451 G HA2 0.468 4.428 3.960 -0.000 0.000 0.293 451 G HA3 0.468 4.428 3.960 -0.000 0.000 0.293 451 G C -0.873 174.036 174.900 0.015 0.000 1.437 451 G CA -0.596 44.509 45.100 0.009 0.000 0.852 451 G HN 0.562 nan 8.290 nan 0.000 0.499 452 S N 0.146 115.854 115.700 0.014 0.000 2.576 452 S HA 0.509 4.978 4.470 -0.000 0.000 0.276 452 S C 0.939 175.550 174.600 0.019 0.000 1.339 452 S CA -0.641 57.568 58.200 0.014 0.000 1.039 452 S CB 0.714 63.919 63.200 0.009 0.000 0.902 452 S HN 1.158 nan 8.310 nan 0.000 0.516 453 I N -0.762 119.820 120.570 0.019 0.000 2.813 453 I HA 0.234 4.403 4.170 -0.000 0.000 0.287 453 I C -1.594 174.538 176.117 0.026 0.000 1.196 453 I CA -1.645 59.669 61.300 0.024 0.000 1.421 453 I CB -0.112 37.900 38.000 0.021 0.000 1.365 453 I HN 0.480 nan 8.210 nan 0.000 0.591 454 P HA 0.210 nan 4.420 nan 0.000 0.256 454 P C -0.042 177.292 177.300 0.056 0.000 1.384 454 P CA -0.032 63.093 63.100 0.042 0.000 0.879 454 P CB -0.190 31.537 31.700 0.044 0.000 1.403 455 c N 1.464 120.097 118.600 0.055 0.000 2.422 455 c HA 0.185 4.755 4.570 -0.000 0.000 0.301 455 c C 1.219 175.333 174.090 0.041 0.000 1.444 455 c CA -0.613 55.757 56.329 0.068 0.000 1.771 455 c CB -1.319 41.237 42.510 0.077 0.000 2.834 455 c HN 0.378 nan 8.230 nan 0.000 0.545 456 Q N 1.118 120.937 119.800 0.033 0.000 2.414 456 Q HA 0.372 4.712 4.340 -0.000 0.000 0.206 456 Q C 1.294 177.301 176.000 0.012 0.000 1.058 456 Q CA 0.589 56.405 55.803 0.021 0.000 1.025 456 Q CB 0.425 29.176 28.738 0.022 0.000 1.196 456 Q HN 0.235 nan 8.270 nan 0.000 0.586 457 A N 1.229 124.054 122.820 0.008 0.000 1.958 457 A HA -0.237 4.082 4.320 -0.000 0.000 0.221 457 A C 2.055 179.635 177.584 -0.008 0.000 1.178 457 A CA 2.684 54.720 52.037 -0.002 0.000 0.642 457 A CB -0.986 18.023 19.000 0.014 0.000 0.816 457 A HN 0.890 nan 8.150 nan 0.000 0.453 458 S N -0.644 115.061 115.700 0.008 0.000 2.593 458 S HA 0.528 4.998 4.470 -0.000 0.000 0.217 458 S C 0.905 175.517 174.600 0.019 0.000 0.966 458 S CA 0.297 58.505 58.200 0.013 0.000 0.914 458 S CB -0.733 62.480 63.200 0.021 0.000 0.776 458 S HN 0.979 nan 8.310 nan 0.000 0.523 459 A N 2.602 125.437 122.820 0.025 0.000 2.561 459 A HA 0.353 4.673 4.320 -0.000 0.000 0.234 459 A C 1.275 178.901 177.584 0.070 0.000 1.055 459 A CA 0.051 52.121 52.037 0.056 0.000 0.756 459 A CB 0.075 19.125 19.000 0.084 0.000 0.986 459 A HN 0.765 nan 8.150 nan 0.000 0.505 460 R N 0.190 120.746 120.500 0.094 0.000 2.544 460 R HA 0.281 4.621 4.340 -0.000 0.000 0.303 460 R C -0.433 175.949 176.300 0.137 0.000 0.939 460 R CA -0.019 56.152 56.100 0.118 0.000 1.102 460 R CB -0.347 30.002 30.300 0.081 0.000 1.440 460 R HN 0.493 nan 8.270 nan 0.000 0.532 461 c N 2.080 120.734 118.600 0.091 0.000 2.529 461 c HA 0.584 5.154 4.570 -0.000 0.000 0.329 461 c C -2.499 171.463 174.090 -0.213 0.000 1.194 461 c CA -1.983 54.341 56.329 -0.008 0.000 1.779 461 c CB 2.193 44.709 42.510 0.010 0.000 2.322 461 c HN 0.164 nan 8.230 nan 0.000 0.500 462 P HA 0.219 nan 4.420 nan 0.000 0.265 462 P C -0.759 176.208 177.300 -0.555 0.000 1.193 462 P CA 0.728 63.104 63.100 -1.206 0.000 0.765 462 P CB 0.349 31.553 31.700 -0.825 0.000 0.823 463 N N -0.157 118.324 118.700 -0.365 0.000 2.927 463 N HA 0.430 5.169 4.740 -0.000 0.000 0.248 463 N C -1.604 173.938 175.510 0.054 0.000 1.443 463 N CA -0.661 52.346 53.050 -0.071 0.000 0.870 463 N CB 1.339 39.845 38.487 0.031 0.000 1.444 463 N HN 0.133 nan 8.380 nan 0.000 0.519 464 S N 0.327 116.048 115.700 0.034 0.000 2.433 464 S HA 0.812 5.282 4.470 -0.000 0.000 0.310 464 S C -0.951 173.678 174.600 0.048 0.000 1.097 464 S CA -0.317 57.912 58.200 0.049 0.000 1.103 464 S CB -0.838 62.374 63.200 0.021 0.000 0.992 464 S HN 0.631 nan 8.310 nan 0.000 0.469 465 c N 1.889 120.522 118.600 0.055 0.000 3.253 465 c HA 0.727 5.297 4.570 -0.000 0.000 0.342 465 c C -1.347 172.763 174.090 0.033 0.000 1.306 465 c CA -0.848 55.502 56.329 0.034 0.000 1.207 465 c CB 0.368 42.905 42.510 0.044 0.000 1.479 465 c HN 0.517 nan 8.230 nan 0.000 0.469 466 V N 1.577 121.500 119.914 0.015 0.000 2.439 466 V HA 0.748 4.868 4.120 -0.000 0.000 0.277 466 V C 0.218 176.322 176.094 0.016 0.000 1.008 466 V CA 0.745 63.066 62.300 0.035 0.000 0.846 466 V CB 0.663 32.511 31.823 0.041 0.000 1.031 466 V HN 1.310 nan 8.190 nan 0.000 0.441 467 T N 2.578 117.142 114.554 0.017 0.000 2.597 467 T HA 0.826 5.176 4.350 -0.000 0.000 0.247 467 T C 0.331 175.027 174.700 -0.007 0.000 0.894 467 T CA 0.935 63.038 62.100 0.005 0.000 1.250 467 T CB 1.113 69.984 68.868 0.005 0.000 1.600 467 T HN 1.886 nan 8.240 nan 0.000 0.456 468 G N -0.155 108.638 108.800 -0.013 0.000 2.741 468 G HA2 0.150 4.109 3.960 -0.000 0.000 0.222 468 G HA3 0.150 4.109 3.960 -0.000 0.000 0.222 468 G C -0.549 174.326 174.900 -0.043 0.000 1.364 468 G CA -0.017 45.068 45.100 -0.026 0.000 0.866 468 G HN 1.676 nan 8.290 nan 0.000 0.555 469 V N -0.908 118.977 119.914 -0.048 0.000 3.077 469 V HA 0.608 4.728 4.120 -0.000 0.000 0.299 469 V C -0.969 175.114 176.094 -0.019 0.000 1.276 469 V CA -0.683 61.569 62.300 -0.080 0.000 0.993 469 V CB 1.907 33.685 31.823 -0.075 0.000 1.076 469 V HN 1.759 nan 8.190 nan 0.000 0.434 470 Y N 4.827 125.019 120.300 -0.180 0.000 2.531 470 Y HA 0.571 5.121 4.550 -0.000 0.000 0.347 470 Y C 0.587 176.541 175.900 0.090 0.000 1.024 470 Y CA 0.733 58.858 58.100 0.042 0.000 1.306 470 Y CB 0.722 39.244 38.460 0.103 0.000 1.149 470 Y HN 0.769 nan 8.280 nan 0.000 0.527 471 T N 3.003 117.545 114.554 -0.020 0.000 3.103 471 T HA 0.267 4.616 4.350 -0.000 0.000 0.352 471 T C -1.098 173.346 174.700 -0.426 0.000 1.048 471 T CA -1.068 61.034 62.100 0.003 0.000 1.175 471 T CB -0.048 68.902 68.868 0.137 0.000 1.029 471 T HN 0.597 nan 8.240 nan 0.000 0.498 472 D N 2.558 122.573 120.400 -0.641 0.000 2.313 472 D HA 0.494 5.134 4.640 -0.000 0.000 0.247 472 D C -2.589 173.410 176.300 -0.501 0.000 1.094 472 D CA -2.038 51.245 54.000 -1.196 0.000 0.925 472 D CB 0.886 41.105 40.800 -0.969 0.000 1.188 472 D HN 0.306 nan 8.370 nan 0.000 0.430 473 P HA 0.203 nan 4.420 nan 0.000 0.304 473 P C -1.697 175.499 177.300 -0.174 0.000 1.360 473 P CA -0.715 62.230 63.100 -0.258 0.000 0.869 473 P CB 0.640 32.017 31.700 -0.540 0.000 0.988 474 Y N 5.741 125.981 120.300 -0.100 0.000 2.341 474 Y HA 0.386 4.936 4.550 -0.000 0.000 0.340 474 Y C -2.219 173.593 175.900 -0.146 0.000 0.997 474 Y CA -2.479 55.592 58.100 -0.048 0.000 1.149 474 Y CB 1.085 39.617 38.460 0.119 0.000 1.171 474 Y HN 0.285 nan 8.280 nan 0.000 0.494 475 P HA -0.051 nan 4.420 nan 0.000 0.262 475 P C -0.338 176.806 177.300 -0.259 0.000 1.199 475 P CA 0.589 63.300 63.100 -0.648 0.000 0.763 475 P CB 0.873 32.143 31.700 -0.717 0.000 0.790 476 L N 5.057 126.138 121.223 -0.237 0.000 2.638 476 L HA 0.391 4.731 4.340 -0.000 0.000 0.195 476 L C 0.220 177.059 176.870 -0.052 0.000 1.065 476 L CA 0.947 55.781 54.840 -0.009 0.000 0.859 476 L CB 0.272 42.325 42.059 -0.010 0.000 1.269 476 L HN 0.137 nan 8.230 nan 0.000 0.484 477 I N 0.522 120.907 120.570 -0.307 0.000 2.378 477 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 477 I C -1.171 174.697 176.117 -0.416 0.000 0.992 477 I CA -0.470 60.666 61.300 -0.274 0.000 1.154 477 I CB 1.315 39.108 38.000 -0.344 0.000 1.315 477 I HN -0.081 nan 8.210 nan 0.000 0.448 478 F N 4.164 124.007 119.950 -0.178 0.000 2.611 478 F HA 0.516 5.043 4.527 -0.000 0.000 0.324 478 F C -0.064 175.667 175.800 -0.115 0.000 1.061 478 F CA -0.828 57.105 58.000 -0.112 0.000 0.954 478 F CB 0.969 39.933 39.000 -0.059 0.000 1.301 478 F HN 0.201 nan 8.300 nan 0.000 0.482 479 Y N 0.211 120.609 120.300 0.163 0.000 2.295 479 Y HA 0.265 4.815 4.550 -0.000 0.000 0.331 479 Y C 1.758 177.679 175.900 0.035 0.000 1.311 479 Y CA -0.130 58.024 58.100 0.089 0.000 1.430 479 Y CB 0.511 39.029 38.460 0.096 0.000 1.339 479 Y HN 0.480 nan 8.280 nan 0.000 0.552 480 R N 1.391 122.023 120.500 0.219 0.000 2.096 480 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 480 R C 1.178 177.491 176.300 0.022 0.000 1.127 480 R CA 1.885 58.021 56.100 0.060 0.000 0.968 480 R CB -0.582 29.768 30.300 0.083 0.000 0.861 480 R HN 0.803 nan 8.270 nan 0.000 0.440 481 N N -0.700 118.090 118.700 0.149 0.000 2.501 481 N HA -0.070 4.670 4.740 -0.000 0.000 0.195 481 N C -0.510 175.236 175.510 0.393 0.000 1.213 481 N CA 0.835 54.027 53.050 0.236 0.000 0.864 481 N CB -0.179 38.384 38.487 0.127 0.000 0.999 481 N HN 0.414 nan 8.380 nan 0.000 0.454 482 H N -3.964 115.225 119.070 0.198 0.000 3.642 482 H HA -0.161 4.395 4.556 -0.000 0.000 0.185 482 H C -0.548 175.023 175.328 0.404 0.000 0.992 482 H CA 1.255 57.444 56.048 0.235 0.000 1.216 482 H CB -2.380 27.442 29.762 0.099 0.000 1.055 482 H HN 0.232 nan 8.280 nan 0.000 0.351 483 T N 1.758 116.595 114.554 0.471 0.000 2.916 483 T HA 0.296 4.646 4.350 -0.000 0.000 0.303 483 T C 0.699 175.677 174.700 0.464 0.000 1.025 483 T CA -0.343 62.053 62.100 0.492 0.000 1.142 483 T CB 0.715 69.823 68.868 0.399 0.000 0.947 483 T HN 0.208 nan 8.240 nan 0.000 0.544 484 L N 4.427 125.794 121.223 0.240 0.000 2.426 484 L HA 0.355 4.695 4.340 -0.000 0.000 0.271 484 L C 1.316 178.040 176.870 -0.243 0.000 1.169 484 L CA 0.327 54.921 54.840 -0.409 0.000 0.836 484 L CB 0.415 41.915 42.059 -0.931 0.000 1.112 484 L HN 0.763 nan 8.230 nan 0.000 0.465 485 R N 2.720 123.009 120.500 -0.351 0.000 2.576 485 R HA 0.451 4.791 4.340 -0.000 0.000 0.237 485 R C 0.202 176.442 176.300 -0.100 0.000 0.917 485 R CA 0.224 56.221 56.100 -0.172 0.000 1.002 485 R CB 0.395 30.484 30.300 -0.353 0.000 1.428 485 R HN 0.664 nan 8.270 nan 0.000 0.603 486 G N 1.561 110.213 108.800 -0.246 0.000 2.682 486 G HA2 0.536 4.495 3.960 -0.000 0.000 0.300 486 G HA3 0.536 4.495 3.960 -0.000 0.000 0.300 486 G C -1.073 173.646 174.900 -0.302 0.000 1.391 486 G CA -0.403 44.599 45.100 -0.163 0.000 0.990 486 G HN 0.164 nan 8.290 nan 0.000 0.501 487 V N -0.476 119.264 119.914 -0.290 0.000 3.102 487 V HA 0.902 5.022 4.120 -0.000 0.000 0.312 487 V C -1.166 174.933 176.094 0.008 0.000 1.135 487 V CA -1.391 60.733 62.300 -0.293 0.000 1.022 487 V CB 1.884 33.303 31.823 -0.674 0.000 1.056 487 V HN 0.863 nan 8.190 nan 0.000 0.436 488 F N 1.343 121.281 119.950 -0.020 0.000 2.480 488 F HA 0.987 5.514 4.527 -0.000 0.000 0.329 488 F C 0.226 176.091 175.800 0.109 0.000 1.091 488 F CA 0.497 58.535 58.000 0.063 0.000 0.972 488 F CB 1.772 40.792 39.000 0.033 0.000 1.150 488 F HN 1.150 nan 8.300 nan 0.000 0.467 489 G N 1.855 110.036 108.800 -1.033 0.000 2.576 489 G HA2 0.455 4.415 3.960 -0.000 0.000 0.290 489 G HA3 0.455 4.415 3.960 -0.000 0.000 0.290 489 G C -1.908 172.521 174.900 -0.784 0.000 1.442 489 G CA -0.879 43.827 45.100 -0.658 0.000 0.792 489 G HN 0.594 nan 8.290 nan 0.000 0.491 490 T N 2.034 116.378 114.554 -0.349 0.000 2.893 490 T HA 0.475 4.825 4.350 -0.000 0.000 0.324 490 T C 0.640 175.282 174.700 -0.097 0.000 1.082 490 T CA -0.362 61.623 62.100 -0.192 0.000 0.983 490 T CB 0.452 69.317 68.868 -0.004 0.000 1.005 490 T HN 0.683 nan 8.240 nan 0.000 0.475 491 M N 1.883 121.366 119.600 -0.196 0.000 2.283 491 M HA 0.678 5.157 4.480 -0.000 0.000 0.314 491 M C -1.108 175.214 176.300 0.038 0.000 1.153 491 M CA -0.827 54.453 55.300 -0.033 0.000 1.084 491 M CB 0.561 33.058 32.600 -0.171 0.000 1.468 491 M HN 0.136 nan 8.290 nan 0.000 0.474 492 L N 2.248 123.519 121.223 0.079 0.000 2.259 492 L HA 0.240 4.580 4.340 -0.000 0.000 0.288 492 L C -0.328 176.577 176.870 0.059 0.000 1.051 492 L CA 0.463 55.343 54.840 0.065 0.000 0.824 492 L CB 0.407 42.505 42.059 0.065 0.000 1.206 492 L HN 0.704 nan 8.230 nan 0.000 0.429 493 D N 1.902 122.331 120.400 0.048 0.000 2.767 493 D HA 0.182 4.822 4.640 -0.000 0.000 0.231 493 D C -0.561 175.763 176.300 0.040 0.000 1.105 493 D CA 0.405 54.431 54.000 0.043 0.000 1.024 493 D CB 0.135 40.953 40.800 0.030 0.000 1.123 493 D HN 0.428 nan 8.370 nan 0.000 0.470 494 S N 0.147 115.873 115.700 0.043 0.000 2.618 494 S HA 0.225 4.694 4.470 -0.000 0.000 0.277 494 S C 0.700 175.320 174.600 0.033 0.000 1.138 494 S CA -0.808 57.413 58.200 0.037 0.000 0.844 494 S CB 2.240 65.463 63.200 0.039 0.000 1.127 494 S HN 0.223 nan 8.310 nan 0.000 0.474 495 E N 0.811 121.028 120.200 0.028 0.000 2.057 495 E HA 0.065 4.414 4.350 -0.000 0.000 0.190 495 E C 1.296 177.909 176.600 0.022 0.000 0.969 495 E CA 1.402 57.816 56.400 0.024 0.000 0.812 495 E CB 0.082 29.795 29.700 0.022 0.000 0.777 495 E HN 0.639 nan 8.360 nan 0.000 0.455 496 Q N -0.940 118.874 119.800 0.023 0.000 2.404 496 Q HA 0.434 4.774 4.340 -0.000 0.000 0.262 496 Q C -0.190 175.825 176.000 0.024 0.000 0.846 496 Q CA 0.272 56.088 55.803 0.022 0.000 0.978 496 Q CB 1.186 29.936 28.738 0.020 0.000 1.156 496 Q HN 0.171 nan 8.270 nan 0.000 0.548 497 A N 1.223 124.060 122.820 0.029 0.000 2.293 497 A HA 0.441 4.761 4.320 -0.000 0.000 0.302 497 A C -0.368 177.242 177.584 0.043 0.000 1.119 497 A CA -0.423 51.635 52.037 0.035 0.000 0.823 497 A CB 0.472 19.494 19.000 0.035 0.000 1.097 497 A HN 0.143 nan 8.150 nan 0.000 0.491 498 R N 1.274 121.806 120.500 0.054 0.000 3.268 498 R HA 0.378 4.717 4.340 -0.000 0.000 0.217 498 R C -1.042 175.310 176.300 0.087 0.000 1.568 498 R CA 0.330 56.469 56.100 0.066 0.000 1.322 498 R CB -0.643 29.702 30.300 0.075 0.000 1.280 498 R HN 0.585 nan 8.270 nan 0.000 0.667 499 L N 0.261 121.527 121.223 0.071 0.000 2.397 499 L HA 0.374 4.713 4.340 -0.000 0.000 0.251 499 L C 0.101 177.010 176.870 0.065 0.000 1.064 499 L CA -1.358 53.526 54.840 0.074 0.000 0.859 499 L CB 1.390 43.484 42.059 0.059 0.000 1.468 499 L HN 0.313 nan 8.230 nan 0.000 0.411 500 N N 0.666 119.405 118.700 0.065 0.000 2.699 500 N HA -0.099 4.641 4.740 -0.000 0.000 0.257 500 N C -2.650 172.897 175.510 0.061 0.000 1.077 500 N CA -0.069 53.016 53.050 0.058 0.000 0.702 500 N CB -0.793 37.721 38.487 0.046 0.000 0.886 500 N HN 0.236 nan 8.380 nan 0.000 0.549 501 P HA 0.369 nan 4.420 nan 0.000 0.268 501 P C -0.965 176.382 177.300 0.078 0.000 1.204 501 P CA -0.004 63.140 63.100 0.074 0.000 0.768 501 P CB 1.038 32.788 31.700 0.083 0.000 0.842 502 A N 2.317 125.166 122.820 0.048 0.000 2.459 502 A HA 0.586 4.905 4.320 -0.000 0.000 0.296 502 A C -0.484 177.081 177.584 -0.032 0.000 1.039 502 A CA -0.416 51.639 52.037 0.029 0.000 0.698 502 A CB 1.051 20.048 19.000 -0.005 0.000 1.261 502 A HN 0.347 nan 8.150 nan 0.000 0.405 503 S N 0.390 116.084 115.700 -0.009 0.000 2.585 503 S HA 0.874 5.343 4.470 -0.000 0.000 0.277 503 S C 0.261 174.737 174.600 -0.208 0.000 1.241 503 S CA 0.272 58.401 58.200 -0.118 0.000 1.041 503 S CB 1.446 64.745 63.200 0.165 0.000 0.987 503 S HN 1.968 nan 8.310 nan 0.000 0.512 504 A N 1.706 124.278 122.820 -0.414 0.000 2.515 504 A HA 0.667 4.987 4.320 -0.000 0.000 0.292 504 A C -1.642 175.638 177.584 -0.505 0.000 1.065 504 A CA -0.624 51.128 52.037 -0.476 0.000 0.641 504 A CB 0.567 19.074 19.000 -0.822 0.000 1.306 504 A HN 0.566 nan 8.150 nan 0.000 0.441 505 V N 0.624 120.283 119.914 -0.425 0.000 2.483 505 V HA 0.725 4.845 4.120 -0.000 0.000 0.295 505 V C -1.173 174.682 176.094 -0.398 0.000 1.035 505 V CA -0.106 62.089 62.300 -0.174 0.000 0.896 505 V CB 0.907 32.742 31.823 0.021 0.000 0.986 505 V HN 0.630 nan 8.190 nan 0.000 0.447 506 F N 2.824 122.709 119.950 -0.109 0.000 2.563 506 F HA 0.675 5.202 4.527 -0.000 0.000 0.316 506 F C 0.062 175.900 175.800 0.064 0.000 1.076 506 F CA -1.061 56.922 58.000 -0.029 0.000 0.921 506 F CB 1.799 40.800 39.000 0.001 0.000 1.209 506 F HN 0.637 nan 8.300 nan 0.000 0.462 507 D N -1.222 119.393 120.400 0.358 0.000 2.712 507 D HA 0.257 4.897 4.640 -0.000 0.000 0.252 507 D C 1.006 177.525 176.300 0.365 0.000 1.123 507 D CA -0.198 53.997 54.000 0.326 0.000 1.109 507 D CB 0.116 40.991 40.800 0.124 0.000 1.313 507 D HN 0.371 nan 8.370 nan 0.000 0.629 508 S N -1.626 114.132 115.700 0.098 0.000 2.419 508 S HA -0.169 4.300 4.470 -0.000 0.000 0.235 508 S C 1.541 176.077 174.600 -0.106 0.000 1.019 508 S CA 2.062 60.198 58.200 -0.107 0.000 0.982 508 S CB -1.110 61.993 63.200 -0.163 0.000 0.789 508 S HN 0.777 nan 8.310 nan 0.000 0.490 509 T N -3.278 111.216 114.554 -0.100 0.000 2.966 509 T HA 0.411 4.761 4.350 -0.000 0.000 0.254 509 T C 0.559 175.276 174.700 0.028 0.000 0.961 509 T CA 0.064 62.080 62.100 -0.140 0.000 0.915 509 T CB 0.238 68.833 68.868 -0.455 0.000 1.186 509 T HN 0.295 nan 8.240 nan 0.000 0.505 510 S N 0.605 116.346 115.700 0.069 0.000 2.715 510 S HA 0.783 5.253 4.470 -0.000 0.000 0.307 510 S C -0.946 173.707 174.600 0.088 0.000 1.119 510 S CA -1.029 57.215 58.200 0.074 0.000 0.937 510 S CB 2.424 65.635 63.200 0.020 0.000 1.150 510 S HN 0.526 nan 8.310 nan 0.000 0.521 511 R N 0.812 121.291 120.500 -0.035 0.000 2.628 511 R HA 0.551 4.891 4.340 -0.000 0.000 0.288 511 R C 0.008 176.149 176.300 -0.265 0.000 0.980 511 R CA -0.387 55.542 56.100 -0.284 0.000 0.891 511 R CB 1.397 31.518 30.300 -0.298 0.000 1.188 511 R HN 0.877 nan 8.270 nan 0.000 0.450 512 S N 3.093 118.592 115.700 -0.335 0.000 2.625 512 S HA 0.214 4.684 4.470 -0.000 0.000 0.262 512 S C 0.228 174.702 174.600 -0.210 0.000 1.223 512 S CA -0.737 57.345 58.200 -0.195 0.000 0.993 512 S CB 0.504 63.645 63.200 -0.097 0.000 1.051 512 S HN 0.752 nan 8.310 nan 0.000 0.562 513 R N 0.442 120.837 120.500 -0.175 0.000 2.640 513 R HA 0.270 4.609 4.340 -0.000 0.000 0.270 513 R C 0.230 176.443 176.300 -0.146 0.000 1.024 513 R CA -0.056 55.923 56.100 -0.201 0.000 1.085 513 R CB -0.240 29.845 30.300 -0.358 0.000 0.963 513 R HN 0.725 nan 8.270 nan 0.000 0.426 514 I N -0.327 120.155 120.570 -0.147 0.000 2.947 514 I HA 0.484 4.654 4.170 -0.000 0.000 0.314 514 I C -0.814 175.236 176.117 -0.112 0.000 1.028 514 I CA -0.853 60.366 61.300 -0.136 0.000 1.077 514 I CB 2.489 40.406 38.000 -0.139 0.000 1.274 514 I HN 0.414 nan 8.210 nan 0.000 0.485 515 T N 3.053 117.532 114.554 -0.126 0.000 2.991 515 T HA 0.384 4.734 4.350 -0.000 0.000 0.347 515 T C -0.195 174.413 174.700 -0.154 0.000 1.122 515 T CA -0.523 61.445 62.100 -0.220 0.000 1.062 515 T CB 0.391 69.016 68.868 -0.405 0.000 1.043 515 T HN 0.515 nan 8.240 nan 0.000 0.491 516 R N 1.891 122.347 120.500 -0.073 0.000 2.570 516 R HA 0.174 4.514 4.340 -0.000 0.000 0.277 516 R C 1.231 177.653 176.300 0.202 0.000 1.039 516 R CA -0.281 55.846 56.100 0.045 0.000 1.065 516 R CB 0.624 30.944 30.300 0.033 0.000 0.964 516 R HN 0.355 nan 8.270 nan 0.000 0.428 517 V N 1.314 121.418 119.914 0.316 0.000 2.323 517 V HA -0.192 3.928 4.120 -0.000 0.000 0.244 517 V C 1.413 177.676 176.094 0.281 0.000 1.041 517 V CA 2.096 64.672 62.300 0.460 0.000 1.025 517 V CB -0.068 31.870 31.823 0.192 0.000 0.656 517 V HN 0.861 nan 8.190 nan 0.000 0.451 518 S N -1.564 114.225 115.700 0.148 0.000 4.019 518 S HA 0.345 4.815 4.470 -0.000 0.000 0.199 518 S C 0.347 174.991 174.600 0.073 0.000 1.177 518 S CA 0.341 58.593 58.200 0.086 0.000 1.478 518 S CB 0.753 63.972 63.200 0.033 0.000 1.580 518 S HN 0.582 nan 8.310 nan 0.000 0.766 519 S N 0.584 116.318 115.700 0.056 0.000 2.747 519 S HA 0.592 5.062 4.470 -0.000 0.000 0.300 519 S C 0.730 175.361 174.600 0.050 0.000 1.121 519 S CA -0.002 58.229 58.200 0.051 0.000 0.995 519 S CB 1.166 64.396 63.200 0.051 0.000 1.113 519 S HN 0.458 nan 8.310 nan 0.000 0.547 520 S N 1.015 116.740 115.700 0.042 0.000 2.423 520 S HA -0.060 4.409 4.470 -0.000 0.000 0.231 520 S C 1.867 176.492 174.600 0.042 0.000 1.014 520 S CA 1.201 59.424 58.200 0.039 0.000 0.965 520 S CB -0.562 62.656 63.200 0.030 0.000 0.785 520 S HN 0.903 nan 8.310 nan 0.000 0.495 521 S N 0.638 116.364 115.700 0.043 0.000 2.593 521 S HA 0.077 4.547 4.470 -0.000 0.000 0.217 521 S C 0.620 175.250 174.600 0.049 0.000 0.966 521 S CA -0.167 58.059 58.200 0.042 0.000 0.914 521 S CB -0.476 62.746 63.200 0.038 0.000 0.776 521 S HN 0.231 nan 8.310 nan 0.000 0.523 522 T N 3.693 118.282 114.554 0.058 0.000 2.867 522 T HA 0.173 4.523 4.350 -0.000 0.000 0.297 522 T C 0.043 174.796 174.700 0.088 0.000 0.989 522 T CA 0.237 62.378 62.100 0.067 0.000 1.159 522 T CB 0.412 69.320 68.868 0.066 0.000 0.928 522 T HN 0.371 nan 8.240 nan 0.000 0.538 523 K N 1.672 122.135 120.400 0.104 0.000 2.118 523 K HA 0.699 5.019 4.320 -0.000 0.000 0.264 523 K C -0.287 176.514 176.600 0.335 0.000 1.000 523 K CA -0.640 55.758 56.287 0.184 0.000 0.929 523 K CB 1.265 33.835 32.500 0.116 0.000 1.021 523 K HN 0.663 nan 8.250 nan 0.000 0.463 524 A N 0.547 123.559 122.820 0.321 0.000 2.549 524 A HA 0.685 5.004 4.320 -0.000 0.000 0.297 524 A C -0.482 177.117 177.584 0.024 0.000 1.061 524 A CA -0.464 51.697 52.037 0.206 0.000 0.690 524 A CB 1.762 20.833 19.000 0.119 0.000 1.287 524 A HN 0.711 nan 8.150 nan 0.000 0.402 525 A N 0.218 122.911 122.820 -0.211 0.000 2.226 525 A HA 0.673 4.993 4.320 -0.000 0.000 0.207 525 A C -0.268 177.138 177.584 -0.296 0.000 1.293 525 A CA 0.576 52.413 52.037 -0.334 0.000 0.968 525 A CB 0.418 19.015 19.000 -0.670 0.000 1.044 525 A HN 0.961 nan 8.150 nan 0.000 0.493 526 Y N -0.811 119.440 120.300 -0.081 0.000 2.565 526 Y HA 0.489 5.039 4.550 -0.000 0.000 0.330 526 Y C -0.390 175.561 175.900 0.086 0.000 1.150 526 Y CA -0.432 57.694 58.100 0.044 0.000 1.055 526 Y CB 1.877 40.310 38.460 -0.045 0.000 1.337 526 Y HN 0.103 nan 8.280 nan 0.000 0.457 527 T N -0.993 113.781 114.554 0.367 0.000 2.971 527 T HA 0.662 5.012 4.350 -0.000 0.000 0.304 527 T C -1.117 173.802 174.700 0.365 0.000 1.038 527 T CA -0.721 61.539 62.100 0.266 0.000 1.007 527 T CB 1.824 70.797 68.868 0.176 0.000 1.055 527 T HN 0.691 nan 8.240 nan 0.000 0.451 528 T N 1.845 116.573 114.554 0.290 0.000 2.928 528 T HA 0.676 5.026 4.350 -0.000 0.000 0.296 528 T C -0.998 173.835 174.700 0.222 0.000 1.000 528 T CA -0.389 61.915 62.100 0.339 0.000 0.989 528 T CB 1.249 70.337 68.868 0.367 0.000 1.005 528 T HN 0.776 nan 8.240 nan 0.000 0.442 529 S N 2.850 118.695 115.700 0.243 0.000 2.536 529 S HA 0.828 5.298 4.470 -0.000 0.000 0.298 529 S C -0.827 173.863 174.600 0.150 0.000 1.083 529 S CA -0.733 57.599 58.200 0.221 0.000 0.995 529 S CB 2.036 65.487 63.200 0.418 0.000 1.058 529 S HN 0.811 nan 8.310 nan 0.000 0.488 530 T N 1.469 115.965 114.554 -0.098 0.000 2.971 530 T HA 0.469 4.819 4.350 -0.000 0.000 0.304 530 T C -0.793 173.577 174.700 -0.550 0.000 1.038 530 T CA -0.438 61.363 62.100 -0.498 0.000 1.007 530 T CB 0.598 69.489 68.868 0.037 0.000 1.055 530 T HN 0.709 nan 8.240 nan 0.000 0.451 531 c N 3.337 121.296 118.600 -1.068 0.000 2.470 531 c HA 1.006 5.575 4.570 -0.000 0.000 0.341 531 c C -0.474 173.557 174.090 -0.099 0.000 1.190 531 c CA -0.907 55.135 56.329 -0.477 0.000 1.904 531 c CB -0.053 42.263 42.510 -0.323 0.000 2.354 531 c HN 0.955 nan 8.230 nan 0.000 0.509 532 F N -0.634 119.297 119.950 -0.031 0.000 2.789 532 F HA 0.776 5.303 4.527 -0.000 0.000 0.319 532 F C -1.027 174.846 175.800 0.122 0.000 1.168 532 F CA -1.180 56.856 58.000 0.060 0.000 0.934 532 F CB 1.269 40.292 39.000 0.039 0.000 1.375 532 F HN 0.526 nan 8.300 nan 0.000 0.480 533 K N 0.765 121.401 120.400 0.394 0.000 2.422 533 K HA 0.722 5.042 4.320 -0.000 0.000 0.251 533 K C -2.091 174.700 176.600 0.318 0.000 0.933 533 K CA -0.876 55.570 56.287 0.265 0.000 0.798 533 K CB 2.540 35.113 32.500 0.121 0.000 1.238 533 K HN 0.688 nan 8.250 nan 0.000 0.428 534 V N 5.087 125.129 119.914 0.213 0.000 2.339 534 V HA 0.040 4.160 4.120 -0.000 0.000 0.261 534 V C 1.279 177.344 176.094 -0.048 0.000 1.058 534 V CA -0.364 61.903 62.300 -0.055 0.000 0.897 534 V CB 0.884 32.668 31.823 -0.065 0.000 1.052 534 V HN 0.747 nan 8.190 nan 0.000 0.480 535 V N 4.158 124.033 119.914 -0.065 0.000 2.392 535 V HA -0.207 3.912 4.120 -0.000 0.000 0.249 535 V C 2.593 178.656 176.094 -0.051 0.000 1.059 535 V CA 1.764 64.044 62.300 -0.033 0.000 1.051 535 V CB -0.558 31.255 31.823 -0.017 0.000 0.658 535 V HN 0.853 nan 8.190 nan 0.000 0.455 536 K N 1.026 121.367 120.400 -0.097 0.000 2.020 536 K HA -0.214 4.106 4.320 -0.000 0.000 0.212 536 K C 2.177 178.748 176.600 -0.048 0.000 1.050 536 K CA 2.556 58.796 56.287 -0.078 0.000 0.929 536 K CB -0.679 31.752 32.500 -0.115 0.000 0.714 536 K HN 0.685 nan 8.250 nan 0.000 0.443 537 T N -2.379 112.150 114.554 -0.042 0.000 3.081 537 T HA 0.034 4.384 4.350 -0.000 0.000 0.250 537 T C 0.730 175.427 174.700 -0.005 0.000 1.100 537 T CA 0.595 62.688 62.100 -0.010 0.000 1.038 537 T CB -0.379 68.501 68.868 0.019 0.000 0.962 537 T HN 0.487 nan 8.240 nan 0.000 0.516 538 N N 0.752 119.449 118.700 -0.006 0.000 2.725 538 N HA -0.173 4.566 4.740 -0.000 0.000 0.249 538 N C -1.038 174.458 175.510 -0.023 0.000 1.103 538 N CA 0.371 53.417 53.050 -0.008 0.000 0.707 538 N CB -0.704 37.775 38.487 -0.013 0.000 1.043 538 N HN 0.583 nan 8.380 nan 0.000 0.553 539 K N 0.661 121.058 120.400 -0.006 0.000 2.138 539 K HA 0.321 4.640 4.320 -0.000 0.000 0.263 539 K C -0.357 176.137 176.600 -0.177 0.000 0.965 539 K CA -0.368 55.845 56.287 -0.124 0.000 0.868 539 K CB 1.593 34.010 32.500 -0.140 0.000 1.083 539 K HN -0.022 nan 8.250 nan 0.000 0.443 540 T N 2.465 116.801 114.554 -0.362 0.000 2.837 540 T HA 0.394 4.743 4.350 -0.000 0.000 0.285 540 T C -0.951 173.349 174.700 -0.667 0.000 0.984 540 T CA -0.345 61.546 62.100 -0.347 0.000 1.049 540 T CB 0.197 68.912 68.868 -0.255 0.000 0.947 540 T HN 0.277 nan 8.240 nan 0.000 0.472 541 Y N 0.034 119.997 120.300 -0.561 0.000 2.576 541 Y HA 0.587 5.137 4.550 -0.000 0.000 0.346 541 Y C -0.105 175.262 175.900 -0.888 0.000 1.018 541 Y CA -1.156 56.529 58.100 -0.691 0.000 1.050 541 Y CB 1.607 39.632 38.460 -0.724 0.000 1.280 541 Y HN 0.576 nan 8.280 nan 0.000 0.474 542 c N 2.708 120.971 118.600 -0.562 0.000 2.431 542 c HA 0.580 5.150 4.570 -0.000 0.000 0.321 542 c C -0.728 173.162 174.090 -0.334 0.000 1.202 542 c CA -0.896 55.042 56.329 -0.650 0.000 1.398 542 c CB 0.823 42.499 42.510 -1.391 0.000 2.047 542 c HN 0.694 nan 8.230 nan 0.000 0.465 543 L N 3.244 124.378 121.223 -0.149 0.000 2.276 543 L HA 0.668 5.008 4.340 -0.000 0.000 0.286 543 L C 0.080 176.918 176.870 -0.054 0.000 1.061 543 L CA 0.831 55.626 54.840 -0.076 0.000 0.807 543 L CB 1.231 43.203 42.059 -0.145 0.000 1.177 543 L HN 0.672 nan 8.230 nan 0.000 0.429 544 S N 5.825 121.528 115.700 0.005 0.000 2.596 544 S HA 0.640 5.110 4.470 -0.000 0.000 0.318 544 S C -0.565 174.013 174.600 -0.037 0.000 1.097 544 S CA -0.595 57.660 58.200 0.092 0.000 1.080 544 S CB 0.355 63.710 63.200 0.258 0.000 0.991 544 S HN 0.564 nan 8.310 nan 0.000 0.471 545 I N 4.030 124.580 120.570 -0.034 0.000 2.321 545 I HA 0.632 4.802 4.170 -0.000 0.000 0.291 545 I C 0.131 176.262 176.117 0.023 0.000 0.998 545 I CA -0.445 60.821 61.300 -0.056 0.000 1.227 545 I CB 1.486 39.472 38.000 -0.024 0.000 1.368 545 I HN 0.668 nan 8.210 nan 0.000 0.466 546 A N 5.431 128.243 122.820 -0.013 0.000 2.422 546 A HA 0.478 4.798 4.320 -0.000 0.000 0.302 546 A C -0.732 176.862 177.584 0.017 0.000 1.041 546 A CA -0.605 51.450 52.037 0.030 0.000 0.708 546 A CB 1.477 20.489 19.000 0.021 0.000 1.257 546 A HN 0.737 nan 8.150 nan 0.000 0.414 547 E N 2.611 122.835 120.200 0.039 0.000 2.089 547 E HA 0.529 4.879 4.350 -0.000 0.000 0.284 547 E C -0.561 176.088 176.600 0.082 0.000 1.023 547 E CA -0.258 56.144 56.400 0.003 0.000 0.819 547 E CB 0.259 29.898 29.700 -0.103 0.000 1.076 547 E HN 0.629 nan 8.360 nan 0.000 0.396 548 I N 0.747 121.451 120.570 0.224 0.000 3.174 548 I HA 0.707 4.877 4.170 -0.000 0.000 0.313 548 I C -0.846 175.477 176.117 0.343 0.000 1.155 548 I CA -0.959 60.542 61.300 0.335 0.000 0.977 548 I CB 2.346 40.423 38.000 0.130 0.000 1.248 548 I HN 0.440 nan 8.210 nan 0.000 0.453 549 S N 1.559 117.361 115.700 0.171 0.000 2.547 549 S HA 0.595 5.065 4.470 -0.000 0.000 0.270 549 S C -1.473 173.122 174.600 -0.010 0.000 1.150 549 S CA -0.832 57.346 58.200 -0.037 0.000 0.850 549 S CB 1.743 64.695 63.200 -0.412 0.000 1.118 549 S HN 0.811 nan 8.310 nan 0.000 0.461 550 N N 0.587 119.321 118.700 0.057 0.000 2.258 550 N HA 0.537 5.276 4.740 -0.000 0.000 0.299 550 N C 1.226 176.811 175.510 0.125 0.000 1.047 550 N CA 0.101 53.237 53.050 0.143 0.000 0.814 550 N CB 2.051 40.711 38.487 0.288 0.000 1.413 550 N HN 0.882 nan 8.380 nan 0.000 0.478 551 T N 0.512 115.091 114.554 0.041 0.000 2.442 551 T HA -0.278 4.072 4.350 -0.000 0.000 0.237 551 T C 1.393 176.016 174.700 -0.128 0.000 1.361 551 T CA 1.298 63.371 62.100 -0.045 0.000 1.127 551 T CB -0.487 68.355 68.868 -0.044 0.000 0.845 551 T HN 0.340 nan 8.240 nan 0.000 0.433 552 L N 0.112 121.163 121.223 -0.287 0.000 2.599 552 L HA 0.318 4.657 4.340 -0.000 0.000 0.230 552 L C 1.497 177.994 176.870 -0.622 0.000 1.141 552 L CA 0.719 55.259 54.840 -0.499 0.000 0.877 552 L CB -1.487 40.173 42.059 -0.665 0.000 1.009 552 L HN 0.344 nan 8.230 nan 0.000 0.447 553 F N 0.181 120.103 119.950 -0.046 0.000 2.639 553 F HA 0.524 5.050 4.527 -0.001 0.000 0.300 553 F C 1.523 177.291 175.800 -0.054 0.000 1.109 553 F CA 0.070 58.044 58.000 -0.044 0.000 1.335 553 F CB -0.198 38.779 39.000 -0.039 0.000 1.014 553 F HN 0.161 nan 8.300 nan 0.000 0.537 554 G N 0.072 108.885 108.800 0.021 0.000 2.631 554 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.504 554 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.504 554 G C -0.426 174.444 174.900 -0.050 0.000 1.306 554 G CA -1.221 43.875 45.100 -0.007 0.000 0.897 554 G HN -0.000 nan 8.290 nan 0.000 0.520 555 E N -0.789 119.380 120.200 -0.052 0.000 2.435 555 E HA 0.425 4.775 4.350 -0.000 0.000 0.254 555 E C 0.625 177.189 176.600 -0.059 0.000 1.289 555 E CA -0.322 56.025 56.400 -0.090 0.000 0.983 555 E CB 0.134 29.826 29.700 -0.013 0.000 1.010 555 E HN 0.297 nan 8.360 nan 0.000 0.509 556 F N 0.652 120.601 119.950 -0.001 0.000 2.628 556 F HA 0.010 4.536 4.527 -0.001 0.000 0.362 556 F C 1.319 177.092 175.800 -0.046 0.000 1.148 556 F CA 1.053 59.047 58.000 -0.011 0.000 1.352 556 F CB 0.210 39.210 39.000 -0.001 0.000 1.081 556 F HN 0.174 nan 8.300 nan 0.000 0.605 557 R N 3.106 123.721 120.500 0.192 0.000 2.584 557 R HA 0.541 4.881 4.340 -0.000 0.000 0.276 557 R C -1.574 174.725 176.300 -0.002 0.000 1.046 557 R CA -0.725 55.392 56.100 0.028 0.000 0.906 557 R CB 1.266 31.564 30.300 -0.003 0.000 1.215 557 R HN 0.641 nan 8.270 nan 0.000 0.449 558 I N 4.363 124.890 120.570 -0.072 0.000 2.371 558 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 558 I C -0.481 175.568 176.117 -0.113 0.000 1.028 558 I CA -0.640 60.627 61.300 -0.056 0.000 1.345 558 I CB 1.594 39.603 38.000 0.016 0.000 1.407 558 I HN 0.233 nan 8.210 nan 0.000 0.501 559 V N 8.334 128.165 119.914 -0.138 0.000 2.531 559 V HA 0.425 4.545 4.120 -0.000 0.000 0.301 559 V C -2.324 173.612 176.094 -0.264 0.000 1.034 559 V CA -1.598 60.570 62.300 -0.221 0.000 0.865 559 V CB 1.972 33.659 31.823 -0.227 0.000 0.995 559 V HN 0.589 nan 8.190 nan 0.000 0.424 560 P HA 0.567 nan 4.420 nan 0.000 0.296 560 P C -1.393 175.755 177.300 -0.254 0.000 1.306 560 P CA -0.387 62.515 63.100 -0.329 0.000 0.818 560 P CB 1.698 33.109 31.700 -0.481 0.000 0.969 561 L N 3.311 124.402 121.223 -0.220 0.000 2.354 561 L HA 0.643 4.983 4.340 -0.000 0.000 0.269 561 L C -0.296 176.561 176.870 -0.022 0.000 1.005 561 L CA -1.128 53.587 54.840 -0.207 0.000 0.819 561 L CB 2.033 43.805 42.059 -0.478 0.000 1.311 561 L HN 0.223 nan 8.230 nan 0.000 0.423 562 L N 3.200 124.490 121.223 0.110 0.000 2.410 562 L HA 0.814 5.154 4.340 -0.000 0.000 0.270 562 L C -0.824 176.198 176.870 0.253 0.000 0.983 562 L CA -0.465 54.475 54.840 0.166 0.000 0.822 562 L CB 2.107 44.279 42.059 0.189 0.000 1.285 562 L HN 0.399 nan 8.230 nan 0.000 0.409 563 V N 1.093 121.102 119.914 0.159 0.000 2.962 563 V HA 0.693 4.813 4.120 -0.000 0.000 0.313 563 V C -0.610 175.464 176.094 -0.034 0.000 1.099 563 V CA -0.761 61.601 62.300 0.104 0.000 0.971 563 V CB 1.776 33.645 31.823 0.076 0.000 1.028 563 V HN 0.892 nan 8.190 nan 0.000 0.430 564 E N 2.462 122.597 120.200 -0.108 0.000 2.242 564 E HA 0.470 4.820 4.350 -0.000 0.000 0.275 564 E C -1.096 175.266 176.600 -0.398 0.000 1.002 564 E CA -0.940 55.207 56.400 -0.422 0.000 0.841 564 E CB 1.543 30.969 29.700 -0.457 0.000 1.109 564 E HN 0.691 nan 8.360 nan 0.000 0.394 565 I N 5.509 125.802 120.570 -0.461 0.000 2.325 565 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 565 I C 0.105 176.018 176.117 -0.340 0.000 1.019 565 I CA -0.161 60.933 61.300 -0.344 0.000 1.302 565 I CB 0.276 38.113 38.000 -0.272 0.000 1.401 565 I HN 0.546 nan 8.210 nan 0.000 0.485 566 L N 6.033 126.960 121.223 -0.494 0.000 2.335 566 L HA 0.617 4.956 4.340 -0.000 0.000 0.268 566 L C 0.071 176.649 176.870 -0.487 0.000 1.016 566 L CA -0.932 53.575 54.840 -0.556 0.000 0.805 566 L CB 1.638 43.198 42.059 -0.831 0.000 1.311 566 L HN 0.457 nan 8.230 nan 0.000 0.456 567 K N 0.220 120.425 120.400 -0.325 0.000 2.469 567 K HA 0.340 4.660 4.320 -0.000 0.000 0.254 567 K C -0.858 175.683 176.600 -0.098 0.000 0.939 567 K CA -0.692 55.400 56.287 -0.324 0.000 0.812 567 K CB 1.700 33.875 32.500 -0.542 0.000 1.301 567 K HN 0.429 nan 8.250 nan 0.000 0.433 568 N N 2.241 120.892 118.700 -0.081 0.000 2.878 568 N HA 0.102 4.842 4.740 -0.000 0.000 0.282 568 N C -1.486 173.950 175.510 -0.123 0.000 1.284 568 N CA 0.205 53.228 53.050 -0.045 0.000 1.053 568 N CB 0.176 38.616 38.487 -0.079 0.000 1.382 568 N HN 0.557 nan 8.380 nan 0.000 0.529 569 D N 0.000 120.316 120.400 -0.140 0.000 6.856 569 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 569 D CA 0.000 53.926 54.000 -0.124 0.000 0.868 569 D CB 0.000 40.704 40.800 -0.160 0.000 0.688 569 D HN 0.000 nan 8.370 nan 0.000 0.683