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 2fv9_1_A DATA FIRST_RESID 218 DATA SEQUENCE PDPMKNTcKL LVVADHRFYR YMGRGEESTT TNYLIELIDR VDDIYRNTAW DATA SEQUENCE DNAGFKGYGI QIEQIRILKS PQEVKPGEKH YNMAKSYPNE EKDAWDVKML DATA SEQUENCE LEQFSFDIAE EASKVcLAHL FTYQDFDMGT LGLAYGGSPX XXXHGGVcPK DATA SEQUENCE AYYSPVGKKN IYLNSGLTST KNYGKTILTK EADLVTTHEL GHNFGAEHDP DATA SEQUENCE DGLAEcAPNE DQGGKYVMYP IAVSGDHENN KMFSQcSKQS IYKTIESKAQ DATA SEQUENCE EcFQERSN 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 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P C 0.000 177.327 177.300 0.046 0.000 1.155 218 P CA 0.000 63.150 63.100 0.084 0.000 0.800 218 P CB 0.000 31.559 31.700 -0.235 0.000 0.726 219 D N 3.027 123.474 120.400 0.079 0.000 2.411 219 D HA 0.123 4.764 4.640 0.001 0.000 0.225 219 D C -1.242 175.051 176.300 -0.013 0.000 1.156 219 D CA -1.796 52.234 54.000 0.049 0.000 0.874 219 D CB 1.264 42.118 40.800 0.089 0.000 1.034 219 D HN 0.061 nan 8.370 nan 0.000 0.502 220 P HA -0.156 nan 4.420 nan 0.000 0.224 220 P C 1.271 178.557 177.300 -0.024 0.000 1.142 220 P CA 0.608 63.672 63.100 -0.061 0.000 0.778 220 P CB 0.269 31.942 31.700 -0.044 0.000 0.764 221 M N -0.893 118.712 119.600 0.007 0.000 2.514 221 M HA 0.050 4.531 4.480 0.001 0.000 0.258 221 M C 0.760 177.093 176.300 0.055 0.000 1.119 221 M CA 1.054 56.369 55.300 0.025 0.000 1.111 221 M CB -0.386 32.232 32.600 0.029 0.000 1.390 221 M HN -0.064 nan 8.290 nan 0.000 0.475 222 K N 0.989 121.439 120.400 0.083 0.000 2.992 222 K HA 0.231 4.552 4.320 0.001 0.000 0.178 222 K C -0.096 176.679 176.600 0.293 0.000 1.122 222 K CA -0.037 56.361 56.287 0.185 0.000 0.926 222 K CB 0.158 32.764 32.500 0.176 0.000 1.121 222 K HN 0.352 nan 8.250 nan 0.000 0.610 223 N N -0.962 117.837 118.700 0.166 0.000 2.143 223 N HA 0.038 4.779 4.740 0.001 0.000 0.229 223 N C -0.719 174.832 175.510 0.068 0.000 1.294 223 N CA -0.486 52.592 53.050 0.045 0.000 0.883 223 N CB 1.047 39.246 38.487 -0.480 0.000 1.148 223 N HN -0.107 nan 8.380 nan 0.000 0.511 224 T N 0.879 115.424 114.554 -0.015 0.000 2.881 224 T HA 0.228 4.579 4.350 0.001 0.000 0.291 224 T C -1.040 173.425 174.700 -0.390 0.000 0.990 224 T CA -0.472 61.526 62.100 -0.171 0.000 0.976 224 T CB 1.776 70.597 68.868 -0.079 0.000 0.970 224 T HN 0.230 nan 8.240 nan 0.000 0.438 225 c N 6.011 124.269 118.600 -0.570 0.000 2.322 225 c HA 0.407 4.977 4.570 0.001 0.000 0.343 225 c C 0.339 174.307 174.090 -0.203 0.000 1.190 225 c CA -0.874 55.131 56.329 -0.540 0.000 1.704 225 c CB -1.348 40.838 42.510 -0.541 0.000 2.293 225 c HN 0.613 nan 8.230 nan 0.000 0.523 226 K N 5.802 126.127 120.400 -0.125 0.000 2.270 226 K HA 0.469 4.790 4.320 0.001 0.000 0.276 226 K C -0.280 176.305 176.600 -0.023 0.000 1.023 226 K CA 0.158 56.413 56.287 -0.054 0.000 0.955 226 K CB 0.704 33.186 32.500 -0.029 0.000 0.975 226 K HN 0.713 nan 8.250 nan 0.000 0.471 227 L N 2.439 123.667 121.223 0.007 0.000 2.333 227 L HA 0.464 4.805 4.340 0.001 0.000 0.269 227 L C -0.405 176.506 176.870 0.069 0.000 1.010 227 L CA -1.473 53.396 54.840 0.049 0.000 0.818 227 L CB 1.298 43.403 42.059 0.077 0.000 1.306 227 L HN 0.284 nan 8.230 nan 0.000 0.430 228 L N 2.903 124.186 121.223 0.099 0.000 2.280 228 L HA 0.556 4.897 4.340 0.001 0.000 0.287 228 L C -0.803 176.176 176.870 0.181 0.000 1.023 228 L CA -0.177 54.731 54.840 0.112 0.000 0.819 228 L CB 1.497 43.614 42.059 0.096 0.000 1.212 228 L HN 0.273 nan 8.230 nan 0.000 0.420 229 V N 6.153 126.173 119.914 0.176 0.000 2.398 229 V HA 0.570 4.690 4.120 0.001 0.000 0.286 229 V C -0.310 175.908 176.094 0.206 0.000 1.026 229 V CA -0.551 61.892 62.300 0.239 0.000 0.868 229 V CB 1.805 33.735 31.823 0.178 0.000 0.982 229 V HN 0.569 nan 8.190 nan 0.000 0.443 230 V N 3.936 123.997 119.914 0.245 0.000 2.495 230 V HA 0.822 4.943 4.120 0.001 0.000 0.298 230 V C 0.180 176.369 176.094 0.159 0.000 1.031 230 V CA -0.602 61.826 62.300 0.214 0.000 0.871 230 V CB 1.874 33.885 31.823 0.315 0.000 0.988 230 V HN 0.947 nan 8.190 nan 0.000 0.432 231 A N 3.328 126.225 122.820 0.129 0.000 2.291 231 A HA 0.741 5.062 4.320 0.001 0.000 0.311 231 A C -0.326 177.389 177.584 0.218 0.000 1.224 231 A CA -0.690 51.400 52.037 0.088 0.000 0.821 231 A CB 0.604 19.643 19.000 0.065 0.000 1.172 231 A HN 0.919 nan 8.150 nan 0.000 0.494 232 D N 1.362 121.915 120.400 0.255 0.000 2.414 232 D HA 0.010 4.651 4.640 0.001 0.000 0.251 232 D C 1.348 177.805 176.300 0.262 0.000 1.252 232 D CA 0.106 54.265 54.000 0.266 0.000 0.999 232 D CB 0.097 41.047 40.800 0.250 0.000 1.093 232 D HN 0.678 nan 8.370 nan 0.000 0.515 233 H N -0.186 119.006 119.070 0.203 0.000 2.457 233 H HA -0.061 4.495 4.556 0.001 0.000 0.297 233 H C 1.408 176.896 175.328 0.267 0.000 1.092 233 H CA 1.113 57.288 56.048 0.211 0.000 1.309 233 H CB -0.134 29.710 29.762 0.136 0.000 1.382 233 H HN 0.361 nan 8.280 nan 0.000 0.535 234 R N -0.259 120.064 120.500 -0.295 0.000 2.062 234 R HA -0.080 4.260 4.340 0.001 0.000 0.231 234 R C 2.388 178.827 176.300 0.230 0.000 1.136 234 R CA 1.490 57.600 56.100 0.016 0.000 0.948 234 R CB -0.529 29.783 30.300 0.020 0.000 0.845 234 R HN 0.258 nan 8.270 nan 0.000 0.430 235 F N 0.577 120.600 119.950 0.123 0.000 2.102 235 F HA -0.276 4.251 4.527 0.000 0.000 0.298 235 F C 2.308 178.132 175.800 0.039 0.000 1.105 235 F CA 1.435 59.499 58.000 0.106 0.000 1.239 235 F CB -0.375 38.713 39.000 0.148 0.000 0.991 235 F HN -0.018 nan 8.300 nan 0.000 0.474 236 Y N 1.162 121.573 120.300 0.185 0.000 2.128 236 Y HA -0.275 4.275 4.550 0.001 0.000 0.284 236 Y C 2.778 178.604 175.900 -0.123 0.000 1.154 236 Y CA 2.391 60.530 58.100 0.065 0.000 1.149 236 Y CB -0.663 37.862 38.460 0.109 0.000 0.976 236 Y HN 0.083 nan 8.280 nan 0.000 0.505 237 R N -1.370 119.037 120.500 -0.155 0.000 2.055 237 R HA -0.180 4.161 4.340 0.001 0.000 0.228 237 R C 1.928 177.823 176.300 -0.676 0.000 1.143 237 R CA 2.010 57.831 56.100 -0.465 0.000 0.945 237 R CB -0.766 29.233 30.300 -0.501 0.000 0.841 237 R HN 0.393 nan 8.270 nan 0.000 0.429 238 Y N -0.594 119.448 120.300 -0.430 0.000 2.395 238 Y HA 0.039 4.590 4.550 0.002 0.000 0.293 238 Y C 2.121 177.521 175.900 -0.834 0.000 1.123 238 Y CA 0.676 58.355 58.100 -0.702 0.000 1.227 238 Y CB 0.258 38.022 38.460 -1.160 0.000 1.012 238 Y HN 0.088 nan 8.280 nan 0.000 0.552 239 M N -2.049 117.083 119.600 -0.778 0.000 2.730 239 M HA 0.273 4.753 4.480 0.001 0.000 0.258 239 M C 2.055 177.978 176.300 -0.629 0.000 1.279 239 M CA 0.909 55.667 55.300 -0.904 0.000 1.183 239 M CB -0.947 30.582 32.600 -1.785 0.000 1.291 239 M HN 0.206 nan 8.290 nan 0.000 0.518 240 G N 0.011 108.497 108.800 -0.523 0.000 2.985 240 G HA2 0.185 4.145 3.960 0.001 0.000 0.209 240 G HA3 0.185 4.145 3.960 0.001 0.000 0.209 240 G C 1.076 175.748 174.900 -0.379 0.000 1.165 240 G CA 0.819 45.717 45.100 -0.336 0.000 0.776 240 G HN 0.593 nan 8.290 nan 0.000 0.541 241 R N -0.657 119.598 120.500 -0.407 0.000 3.946 241 R HA -0.046 4.295 4.340 0.001 0.000 0.329 241 R C 1.960 178.006 176.300 -0.425 0.000 1.209 241 R CA 1.861 57.753 56.100 -0.348 0.000 0.909 241 R CB -2.626 27.537 30.300 -0.228 0.000 1.355 241 R HN 2.259 nan 8.270 nan 0.000 0.539 242 G N -1.659 106.714 108.800 -0.712 0.000 2.160 242 G HA2 -0.179 3.781 3.960 0.001 0.000 0.244 242 G HA3 -0.179 3.781 3.960 0.001 0.000 0.244 242 G C -0.228 174.219 174.900 -0.756 0.000 1.022 242 G CA 0.608 45.122 45.100 -0.977 0.000 0.741 242 G HN 1.295 nan 8.290 nan 0.000 0.508 243 E N -0.642 119.193 120.200 -0.610 0.000 2.246 243 E HA 0.387 4.738 4.350 0.001 0.000 0.266 243 E C 0.826 177.472 176.600 0.078 0.000 0.880 243 E CA -0.744 55.569 56.400 -0.146 0.000 0.762 243 E CB 1.529 31.169 29.700 -0.100 0.000 1.180 243 E HN 0.280 nan 8.360 nan 0.000 0.416 244 E N 1.180 121.552 120.200 0.287 0.000 2.058 244 E HA -0.238 4.112 4.350 0.001 0.000 0.194 244 E C 1.920 178.616 176.600 0.160 0.000 0.997 244 E CA 1.961 58.533 56.400 0.286 0.000 0.801 244 E CB 0.012 29.825 29.700 0.188 0.000 0.746 244 E HN 0.538 nan 8.360 nan 0.000 0.450 245 S N 0.644 116.404 115.700 0.100 0.000 2.359 245 S HA -0.203 4.268 4.470 0.001 0.000 0.223 245 S C 2.194 176.836 174.600 0.069 0.000 1.039 245 S CA 1.919 60.160 58.200 0.069 0.000 1.042 245 S CB -0.907 62.319 63.200 0.044 0.000 0.915 245 S HN 0.127 nan 8.310 nan 0.000 0.439 246 T N 1.768 116.350 114.554 0.046 0.000 2.788 246 T HA -0.051 4.299 4.350 0.001 0.000 0.268 246 T C 1.984 176.739 174.700 0.091 0.000 1.044 246 T CA 1.825 63.947 62.100 0.037 0.000 1.139 246 T CB -0.891 67.956 68.868 -0.035 0.000 0.867 246 T HN 0.610 nan 8.240 nan 0.000 0.454 247 T N 2.061 116.686 114.554 0.118 0.000 2.732 247 T HA -0.110 4.240 4.350 0.001 0.000 0.261 247 T C 2.563 177.409 174.700 0.242 0.000 1.040 247 T CA 1.823 64.061 62.100 0.230 0.000 1.145 247 T CB -0.721 68.351 68.868 0.341 0.000 0.866 247 T HN 0.674 nan 8.240 nan 0.000 0.427 248 T N 1.382 116.037 114.554 0.168 0.000 2.821 248 T HA -0.100 4.251 4.350 0.001 0.000 0.267 248 T C 1.900 176.658 174.700 0.097 0.000 1.046 248 T CA 0.985 63.151 62.100 0.110 0.000 1.139 248 T CB -0.437 68.481 68.868 0.083 0.000 0.871 248 T HN 0.161 nan 8.240 nan 0.000 0.454 249 N N 0.779 119.542 118.700 0.105 0.000 2.069 249 N HA -0.099 4.642 4.740 0.001 0.000 0.191 249 N C 1.551 177.116 175.510 0.093 0.000 1.031 249 N CA 1.554 54.651 53.050 0.078 0.000 0.852 249 N CB -0.728 37.801 38.487 0.070 0.000 1.018 249 N HN 0.569 nan 8.380 nan 0.000 0.423 250 Y N 1.811 122.132 120.300 0.035 0.000 2.097 250 Y HA -0.134 4.417 4.550 0.001 0.000 0.282 250 Y C 2.266 178.164 175.900 -0.004 0.000 1.152 250 Y CA 1.487 59.615 58.100 0.046 0.000 1.136 250 Y CB -0.491 38.038 38.460 0.115 0.000 0.975 250 Y HN -0.026 nan 8.280 nan 0.000 0.498 251 L N -0.561 120.774 121.223 0.187 0.000 2.056 251 L HA -0.218 4.123 4.340 0.001 0.000 0.207 251 L C 2.467 179.271 176.870 -0.110 0.000 1.078 251 L CA 1.390 56.171 54.840 -0.098 0.000 0.749 251 L CB -0.608 41.296 42.059 -0.258 0.000 0.901 251 L HN 0.254 nan 8.230 nan 0.000 0.433 252 I N -0.204 120.338 120.570 -0.046 0.000 2.163 252 I HA -0.290 3.881 4.170 0.001 0.000 0.243 252 I C 2.509 178.595 176.117 -0.052 0.000 1.085 252 I CA 1.473 62.751 61.300 -0.035 0.000 1.347 252 I CB -0.300 37.694 38.000 -0.009 0.000 1.044 252 I HN 0.310 nan 8.210 nan 0.000 0.408 253 E N 0.538 120.693 120.200 -0.074 0.000 2.150 253 E HA -0.218 4.133 4.350 0.001 0.000 0.193 253 E C 2.241 178.773 176.600 -0.115 0.000 0.985 253 E CA 0.952 57.297 56.400 -0.092 0.000 0.814 253 E CB -0.053 29.581 29.700 -0.111 0.000 0.752 253 E HN 0.473 nan 8.360 nan 0.000 0.466 254 L N 0.997 122.118 121.223 -0.170 0.000 2.005 254 L HA -0.170 4.171 4.340 0.001 0.000 0.207 254 L C 2.207 179.060 176.870 -0.030 0.000 1.072 254 L CA 0.972 55.734 54.840 -0.131 0.000 0.744 254 L CB -0.068 41.897 42.059 -0.157 0.000 0.895 254 L HN 0.092 nan 8.230 nan 0.000 0.433 255 I N 0.320 120.874 120.570 -0.027 0.000 2.286 255 I HA -0.300 3.870 4.170 0.001 0.000 0.248 255 I C 2.203 178.327 176.117 0.012 0.000 1.115 255 I CA 1.756 63.063 61.300 0.012 0.000 1.392 255 I CB -1.395 36.608 38.000 0.005 0.000 1.065 255 I HN 0.459 nan 8.210 nan 0.000 0.418 256 D N 0.954 121.351 120.400 -0.005 0.000 2.097 256 D HA -0.198 4.443 4.640 0.001 0.000 0.195 256 D C 2.361 178.673 176.300 0.020 0.000 0.989 256 D CA 1.439 55.442 54.000 0.004 0.000 0.827 256 D CB 0.063 40.858 40.800 -0.008 0.000 0.966 256 D HN 0.180 nan 8.370 nan 0.000 0.456 257 R N -0.325 120.181 120.500 0.010 0.000 2.096 257 R HA -0.055 4.286 4.340 0.001 0.000 0.235 257 R C 2.426 178.764 176.300 0.063 0.000 1.127 257 R CA 1.019 57.133 56.100 0.022 0.000 0.968 257 R CB -0.301 29.999 30.300 -0.000 0.000 0.861 257 R HN 0.175 nan 8.270 nan 0.000 0.440 258 V N 1.360 121.325 119.914 0.085 0.000 2.427 258 V HA -0.235 3.886 4.120 0.001 0.000 0.248 258 V C 1.895 178.137 176.094 0.247 0.000 1.051 258 V CA 2.081 64.481 62.300 0.166 0.000 1.048 258 V CB -0.489 31.427 31.823 0.154 0.000 0.666 258 V HN 0.305 nan 8.190 nan 0.000 0.456 259 D N 0.241 120.726 120.400 0.143 0.000 2.117 259 D HA -0.204 4.436 4.640 0.001 0.000 0.197 259 D C 1.776 178.179 176.300 0.173 0.000 0.987 259 D CA 1.363 55.449 54.000 0.142 0.000 0.829 259 D CB -0.178 40.657 40.800 0.058 0.000 0.961 259 D HN 0.388 nan 8.370 nan 0.000 0.460 260 D N -0.113 120.355 120.400 0.112 0.000 2.158 260 D HA -0.157 4.484 4.640 0.001 0.000 0.197 260 D C 2.240 178.597 176.300 0.095 0.000 0.995 260 D CA 0.689 54.737 54.000 0.081 0.000 0.846 260 D CB -0.224 40.603 40.800 0.045 0.000 0.941 260 D HN 0.409 nan 8.370 nan 0.000 0.456 261 I N -0.230 120.416 120.570 0.127 0.000 2.202 261 I HA -0.287 3.884 4.170 0.001 0.000 0.242 261 I C 2.154 178.336 176.117 0.108 0.000 1.091 261 I CA 0.988 62.334 61.300 0.078 0.000 1.368 261 I CB -0.248 37.773 38.000 0.034 0.000 1.058 261 I HN -0.008 nan 8.210 nan 0.000 0.410 262 Y N 0.816 121.212 120.300 0.161 0.000 2.184 262 Y HA -0.120 4.430 4.550 0.001 0.000 0.290 262 Y C 2.768 178.780 175.900 0.185 0.000 1.129 262 Y CA 1.238 59.483 58.100 0.242 0.000 1.144 262 Y CB -0.437 38.119 38.460 0.161 0.000 0.995 262 Y HN -0.049 nan 8.280 nan 0.000 0.513 263 R N 0.078 120.745 120.500 0.279 0.000 2.105 263 R HA -0.170 4.171 4.340 0.001 0.000 0.239 263 R C 1.298 177.640 176.300 0.070 0.000 1.135 263 R CA 1.479 57.680 56.100 0.168 0.000 0.967 263 R CB -0.350 30.009 30.300 0.098 0.000 0.861 263 R HN 0.394 nan 8.270 nan 0.000 0.442 264 N N 0.052 118.765 118.700 0.022 0.000 2.398 264 N HA -0.022 4.719 4.740 0.001 0.000 0.188 264 N C -0.126 175.293 175.510 -0.151 0.000 1.122 264 N CA 0.507 53.529 53.050 -0.047 0.000 0.866 264 N CB 0.427 38.894 38.487 -0.032 0.000 0.970 264 N HN 0.055 nan 8.380 nan 0.000 0.462 265 T N 0.986 115.371 114.554 -0.282 0.000 2.832 265 T HA 0.376 4.727 4.350 0.001 0.000 0.296 265 T C 0.268 174.502 174.700 -0.777 0.000 0.968 265 T CA -0.478 61.247 62.100 -0.624 0.000 1.107 265 T CB 1.433 69.606 68.868 -1.158 0.000 0.916 265 T HN 0.070 nan 8.240 nan 0.000 0.517 266 A N 3.407 125.910 122.820 -0.529 0.000 2.650 266 A HA 0.327 4.648 4.320 0.001 0.000 0.320 266 A C 0.804 178.190 177.584 -0.330 0.000 1.466 266 A CA -0.816 51.027 52.037 -0.323 0.000 1.099 266 A CB -0.448 18.462 19.000 -0.151 0.000 1.136 266 A HN 1.120 nan 8.150 nan 0.000 0.532 267 W N 1.100 122.464 121.300 0.107 0.000 2.341 267 W HA -0.184 4.476 4.660 0.001 0.000 0.283 267 W C 1.274 177.666 176.519 -0.212 0.000 1.215 267 W CA 1.254 58.626 57.345 0.046 0.000 1.211 267 W CB 0.153 29.789 29.460 0.293 0.000 1.131 267 W HN 0.806 nan 8.180 nan 0.000 0.552 268 D N -1.410 118.918 120.400 -0.120 0.000 2.462 268 D HA -0.019 4.621 4.640 0.001 0.000 0.221 268 D C 0.384 176.576 176.300 -0.181 0.000 1.173 268 D CA 0.051 53.803 54.000 -0.413 0.000 0.831 268 D CB -1.048 39.397 40.800 -0.592 0.000 1.001 268 D HN 0.021 nan 8.370 nan 0.000 0.499 269 N N -0.376 118.252 118.700 -0.119 0.000 2.690 269 N HA -0.235 4.505 4.740 0.001 0.000 0.249 269 N C 0.493 175.971 175.510 -0.053 0.000 1.125 269 N CA 1.227 54.223 53.050 -0.090 0.000 0.794 269 N CB -1.090 37.346 38.487 -0.085 0.000 1.152 269 N HN 0.601 nan 8.380 nan 0.000 0.571 270 A N -0.276 122.529 122.820 -0.025 0.000 2.834 270 A HA 0.750 5.071 4.320 0.001 0.000 0.205 270 A C 1.480 179.094 177.584 0.050 0.000 1.761 270 A CA 0.621 52.666 52.037 0.013 0.000 1.709 270 A CB -0.399 18.616 19.000 0.025 0.000 1.488 270 A HN 0.190 nan 8.150 nan 0.000 0.457 271 G N -1.325 107.540 108.800 0.108 0.000 3.453 271 G HA2 0.356 4.316 3.960 0.001 0.000 0.263 271 G HA3 0.356 4.316 3.960 0.001 0.000 0.263 271 G C -0.331 174.693 174.900 0.208 0.000 1.060 271 G CA -0.026 45.147 45.100 0.122 0.000 0.793 271 G HN 0.249 nan 8.290 nan 0.000 0.532 272 F N 3.225 123.256 119.950 0.135 0.000 2.605 272 F HA 0.413 4.940 4.527 0.001 0.000 0.352 272 F C 0.869 176.890 175.800 0.368 0.000 1.236 272 F CA -0.749 57.431 58.000 0.300 0.000 1.267 272 F CB -0.215 38.989 39.000 0.341 0.000 1.632 272 F HN 0.131 nan 8.300 nan 0.000 0.639 273 K N 0.570 121.060 120.400 0.150 0.000 2.430 273 K HA 0.827 5.148 4.320 0.001 0.000 0.268 273 K C 0.330 176.975 176.600 0.075 0.000 1.043 273 K CA -0.735 55.644 56.287 0.153 0.000 0.899 273 K CB 1.372 33.872 32.500 0.001 0.000 1.472 273 K HN 0.207 nan 8.250 nan 0.000 0.451 274 G N -0.740 108.111 108.800 0.085 0.000 2.159 274 G HA2 -0.216 3.744 3.960 0.001 0.000 0.227 274 G HA3 -0.216 3.744 3.960 0.001 0.000 0.227 274 G C -0.946 173.920 174.900 -0.057 0.000 0.986 274 G CA -0.036 45.045 45.100 -0.031 0.000 0.651 274 G HN 0.425 nan 8.290 nan 0.000 0.523 275 Y N 0.832 121.272 120.300 0.233 0.000 2.313 275 Y HA 0.548 5.098 4.550 0.001 0.000 0.332 275 Y C 1.134 177.215 175.900 0.302 0.000 1.071 275 Y CA 0.907 59.193 58.100 0.310 0.000 1.169 275 Y CB 1.761 40.506 38.460 0.475 0.000 1.192 275 Y HN 0.416 nan 8.280 nan 0.000 0.487 276 G N 2.366 111.329 108.800 0.271 0.000 2.753 276 G HA2 0.615 4.576 3.960 0.001 0.000 0.303 276 G HA3 0.615 4.576 3.960 0.001 0.000 0.303 276 G C -1.554 173.333 174.900 -0.022 0.000 1.242 276 G CA -0.833 44.345 45.100 0.130 0.000 0.810 276 G HN 0.671 nan 8.290 nan 0.000 0.515 277 I N -2.795 117.732 120.570 -0.071 0.000 2.828 277 I HA 0.839 5.009 4.170 0.001 0.000 0.302 277 I C -1.283 174.806 176.117 -0.047 0.000 1.101 277 I CA -0.980 60.267 61.300 -0.087 0.000 1.031 277 I CB 2.472 40.394 38.000 -0.131 0.000 1.231 277 I HN 0.477 nan 8.210 nan 0.000 0.427 278 Q N 3.898 123.673 119.800 -0.041 0.000 2.377 278 Q HA 0.558 4.899 4.340 0.001 0.000 0.279 278 Q C -1.422 174.573 176.000 -0.008 0.000 1.049 278 Q CA -0.815 54.975 55.803 -0.020 0.000 0.825 278 Q CB 3.528 32.253 28.738 -0.021 0.000 1.401 278 Q HN 0.641 nan 8.270 nan 0.000 0.404 279 I N 1.770 122.342 120.570 0.004 0.000 2.416 279 I HA 0.012 4.183 4.170 0.001 0.000 0.288 279 I C 1.273 177.400 176.117 0.016 0.000 1.051 279 I CA 0.433 61.744 61.300 0.019 0.000 1.375 279 I CB 0.795 38.807 38.000 0.020 0.000 1.407 279 I HN 0.801 nan 8.210 nan 0.000 0.516 280 E N 4.771 124.984 120.200 0.022 0.000 2.132 280 E HA 0.033 4.383 4.350 0.001 0.000 0.193 280 E C 0.412 177.027 176.600 0.025 0.000 0.951 280 E CA 0.405 56.816 56.400 0.017 0.000 0.843 280 E CB 0.649 30.357 29.700 0.013 0.000 0.807 280 E HN 0.666 nan 8.360 nan 0.000 0.467 281 Q N 0.494 120.316 119.800 0.037 0.000 2.315 281 Q HA 0.392 4.733 4.340 0.001 0.000 0.273 281 Q C -1.699 174.337 176.000 0.060 0.000 1.053 281 Q CA -0.473 55.356 55.803 0.044 0.000 0.817 281 Q CB 1.818 30.582 28.738 0.043 0.000 1.326 281 Q HN 0.116 nan 8.270 nan 0.000 0.423 282 I N 3.708 124.311 120.570 0.056 0.000 2.355 282 I HA 0.426 4.597 4.170 0.001 0.000 0.288 282 I C -0.374 175.785 176.117 0.071 0.000 0.999 282 I CA -0.580 60.758 61.300 0.063 0.000 1.163 282 I CB 1.569 39.595 38.000 0.044 0.000 1.316 282 I HN 0.484 nan 8.210 nan 0.000 0.454 283 R N 6.975 127.533 120.500 0.096 0.000 2.312 283 R HA 0.647 4.988 4.340 0.001 0.000 0.311 283 R C -1.421 174.936 176.300 0.095 0.000 1.004 283 R CA -0.499 55.660 56.100 0.098 0.000 0.902 283 R CB 1.002 31.383 30.300 0.136 0.000 1.073 283 R HN 0.504 nan 8.270 nan 0.000 0.457 284 I N 6.003 126.602 120.570 0.049 0.000 2.382 284 I HA 0.224 4.394 4.170 0.001 0.000 0.285 284 I C -0.492 175.585 176.117 -0.067 0.000 1.007 284 I CA -0.345 60.959 61.300 0.006 0.000 1.142 284 I CB 1.766 39.743 38.000 -0.038 0.000 1.289 284 I HN 0.446 nan 8.210 nan 0.000 0.453 285 L N 7.222 128.439 121.223 -0.009 0.000 2.282 285 L HA 0.360 4.701 4.340 0.001 0.000 0.287 285 L C 1.311 178.105 176.870 -0.127 0.000 1.075 285 L CA -0.379 54.448 54.840 -0.022 0.000 0.839 285 L CB 0.229 42.340 42.059 0.087 0.000 1.219 285 L HN 0.639 nan 8.230 nan 0.000 0.434 286 K N 1.082 121.299 120.400 -0.305 0.000 2.283 286 K HA -0.035 4.286 4.320 0.001 0.000 0.202 286 K C 0.752 177.314 176.600 -0.064 0.000 1.048 286 K CA 0.675 56.676 56.287 -0.476 0.000 0.948 286 K CB 0.137 32.352 32.500 -0.474 0.000 0.742 286 K HN 0.702 nan 8.250 nan 0.000 0.458 287 S N 0.065 115.745 115.700 -0.034 0.000 2.627 287 S HA 0.430 4.901 4.470 0.001 0.000 0.283 287 S C -2.975 171.532 174.600 -0.155 0.000 1.127 287 S CA -1.825 56.352 58.200 -0.038 0.000 0.863 287 S CB 2.295 65.460 63.200 -0.058 0.000 1.121 287 S HN -0.198 nan 8.310 nan 0.000 0.479 288 P HA 0.113 nan 4.420 nan 0.000 0.268 288 P C -0.925 176.217 177.300 -0.264 0.000 1.208 288 P CA -0.062 62.681 63.100 -0.594 0.000 0.777 288 P CB 0.292 31.568 31.700 -0.706 0.000 0.875 289 Q N 1.993 121.656 119.800 -0.227 0.000 2.296 289 Q HA 0.074 4.415 4.340 0.001 0.000 0.263 289 Q C -0.318 175.577 176.000 -0.176 0.000 1.026 289 Q CA 0.402 56.035 55.803 -0.283 0.000 0.912 289 Q CB -0.174 28.184 28.738 -0.633 0.000 1.198 289 Q HN 0.290 nan 8.270 nan 0.000 0.407 290 E N 2.764 122.882 120.200 -0.136 0.000 2.351 290 E HA 0.208 4.558 4.350 0.001 0.000 0.266 290 E C -0.433 176.135 176.600 -0.053 0.000 1.031 290 E CA -0.194 56.160 56.400 -0.077 0.000 0.911 290 E CB 0.564 30.228 29.700 -0.061 0.000 0.986 290 E HN 0.552 nan 8.360 nan 0.000 0.446 291 V N 0.320 120.225 119.914 -0.016 0.000 2.960 291 V HA 0.500 4.620 4.120 0.001 0.000 0.315 291 V C -0.333 175.773 176.094 0.021 0.000 1.087 291 V CA -1.235 61.075 62.300 0.017 0.000 0.982 291 V CB 1.820 33.677 31.823 0.056 0.000 1.039 291 V HN 0.452 nan 8.190 nan 0.000 0.437 292 K N 2.024 122.442 120.400 0.030 0.000 2.154 292 K HA 0.489 4.810 4.320 0.001 0.000 0.264 292 K C -2.614 174.004 176.600 0.030 0.000 1.008 292 K CA -1.582 54.721 56.287 0.026 0.000 0.937 292 K CB 0.513 33.030 32.500 0.028 0.000 1.002 292 K HN 0.526 nan 8.250 nan 0.000 0.469 293 P HA -0.091 nan 4.420 nan 0.000 0.264 293 P C 0.593 177.910 177.300 0.029 0.000 1.183 293 P CA 1.063 64.178 63.100 0.025 0.000 0.763 293 P CB 0.500 32.211 31.700 0.019 0.000 0.807 294 G N 1.726 110.546 108.800 0.034 0.000 2.284 294 G HA2 -0.281 3.679 3.960 0.001 0.000 0.247 294 G HA3 -0.281 3.679 3.960 0.001 0.000 0.247 294 G C 0.244 175.162 174.900 0.030 0.000 1.012 294 G CA 0.220 45.341 45.100 0.035 0.000 0.618 294 G HN 0.669 nan 8.290 nan 0.000 0.521 295 E N 1.338 121.560 120.200 0.036 0.000 2.301 295 E HA 0.558 4.909 4.350 0.001 0.000 0.275 295 E C 0.328 176.964 176.600 0.060 0.000 1.030 295 E CA -0.521 55.906 56.400 0.043 0.000 0.852 295 E CB 0.404 30.142 29.700 0.062 0.000 1.060 295 E HN 0.577 nan 8.360 nan 0.000 0.401 296 K N 3.177 123.613 120.400 0.060 0.000 2.395 296 K HA 0.458 4.779 4.320 0.001 0.000 0.247 296 K C -1.024 175.736 176.600 0.268 0.000 0.973 296 K CA -1.002 55.359 56.287 0.123 0.000 0.828 296 K CB 1.976 34.455 32.500 -0.035 0.000 1.272 296 K HN 0.498 nan 8.250 nan 0.000 0.439 297 H N 1.363 120.592 119.070 0.264 0.000 2.996 297 H HA 0.059 4.615 4.556 0.001 0.000 0.368 297 H C -0.275 175.258 175.328 0.342 0.000 1.185 297 H CA -0.737 55.462 56.048 0.251 0.000 1.160 297 H CB 1.322 31.151 29.762 0.110 0.000 1.820 297 H HN 0.831 nan 8.280 nan 0.000 0.547 298 Y N 3.026 123.352 120.300 0.045 0.000 2.403 298 Y HA -0.099 4.452 4.550 0.000 0.000 0.291 298 Y C 1.140 177.228 175.900 0.314 0.000 1.143 298 Y CA 1.567 59.667 58.100 0.001 0.000 1.257 298 Y CB -0.273 38.111 38.460 -0.126 0.000 0.984 298 Y HN 0.378 nan 8.280 nan 0.000 0.550 299 N N 0.949 119.662 118.700 0.022 0.000 2.235 299 N HA 0.092 4.833 4.740 0.001 0.000 0.209 299 N C 0.199 175.874 175.510 0.274 0.000 1.122 299 N CA -0.136 52.985 53.050 0.118 0.000 0.845 299 N CB -0.215 38.175 38.487 -0.161 0.000 1.004 299 N HN 0.551 nan 8.380 nan 0.000 0.499 300 M N -1.768 118.041 119.600 0.347 0.000 2.207 300 M HA 0.324 4.805 4.480 0.001 0.000 0.311 300 M C 1.216 177.691 176.300 0.291 0.000 1.127 300 M CA 0.112 55.549 55.300 0.228 0.000 1.181 300 M CB 0.739 33.490 32.600 0.252 0.000 1.409 300 M HN -0.076 nan 8.290 nan 0.000 0.461 301 A N 1.239 124.129 122.820 0.118 0.000 1.930 301 A HA 0.129 4.450 4.320 0.001 0.000 0.217 301 A C 1.428 179.143 177.584 0.220 0.000 1.175 301 A CA 1.947 54.072 52.037 0.147 0.000 0.627 301 A CB -0.950 18.067 19.000 0.029 0.000 0.815 301 A HN 0.899 nan 8.150 nan 0.000 0.443 302 K N -0.019 120.471 120.400 0.150 0.000 2.087 302 K HA 0.635 4.956 4.320 0.001 0.000 0.255 302 K C 0.062 176.678 176.600 0.026 0.000 0.988 302 K CA -0.043 56.294 56.287 0.082 0.000 0.915 302 K CB 0.385 32.896 32.500 0.019 0.000 1.043 302 K HN 0.304 nan 8.250 nan 0.000 0.457 303 S N -0.392 115.261 115.700 -0.079 0.000 2.632 303 S HA 0.587 5.057 4.470 0.001 0.000 0.271 303 S C -0.974 173.280 174.600 -0.577 0.000 1.260 303 S CA -0.333 57.682 58.200 -0.308 0.000 1.010 303 S CB 0.301 63.450 63.200 -0.086 0.000 0.965 303 S HN 0.598 nan 8.310 nan 0.000 0.534 304 Y N 2.934 122.461 120.300 -1.288 0.000 2.492 304 Y HA 0.449 5.001 4.550 0.004 0.000 0.346 304 Y C -2.289 173.343 175.900 -0.445 0.000 0.997 304 Y CA -2.118 55.399 58.100 -0.972 0.000 1.025 304 Y CB 2.162 39.696 38.460 -1.542 0.000 1.263 304 Y HN 0.391 nan 8.280 nan 0.000 0.454 305 P HA -0.016 nan 4.420 nan 0.000 0.245 305 P C -0.425 176.519 177.300 -0.593 0.000 1.203 305 P CA 0.679 63.037 63.100 -1.237 0.000 0.792 305 P CB 0.483 31.579 31.700 -1.006 0.000 0.997 306 N N 1.715 120.213 118.700 -0.337 0.000 2.678 306 N HA 0.015 4.755 4.740 0.001 0.000 0.231 306 N C 1.081 176.493 175.510 -0.163 0.000 1.038 306 N CA -0.158 52.770 53.050 -0.204 0.000 0.932 306 N CB 0.479 38.892 38.487 -0.123 0.000 1.176 306 N HN 0.135 nan 8.380 nan 0.000 0.511 307 E N 1.655 121.761 120.200 -0.157 0.000 2.401 307 E HA -0.150 4.200 4.350 0.001 0.000 0.199 307 E C 0.103 176.668 176.600 -0.059 0.000 1.023 307 E CA 1.026 57.363 56.400 -0.104 0.000 0.859 307 E CB 0.193 29.846 29.700 -0.079 0.000 0.780 307 E HN 0.400 nan 8.360 nan 0.000 0.523 308 E N 0.960 121.125 120.200 -0.058 0.000 2.299 308 E HA 0.021 4.372 4.350 0.001 0.000 0.193 308 E C 0.345 176.928 176.600 -0.028 0.000 0.998 308 E CA 0.544 56.923 56.400 -0.035 0.000 0.851 308 E CB 0.169 29.848 29.700 -0.035 0.000 0.795 308 E HN 0.205 nan 8.360 nan 0.000 0.492 309 K N 1.001 121.380 120.400 -0.035 0.000 2.126 309 K HA 0.033 4.354 4.320 0.001 0.000 0.257 309 K C 0.754 177.345 176.600 -0.015 0.000 1.007 309 K CA -0.092 56.181 56.287 -0.023 0.000 0.928 309 K CB 0.815 33.306 32.500 -0.015 0.000 1.013 309 K HN -0.112 nan 8.250 nan 0.000 0.473 310 D N 0.020 120.405 120.400 -0.025 0.000 2.224 310 D HA -0.048 4.592 4.640 0.001 0.000 0.205 310 D C -0.071 176.218 176.300 -0.018 0.000 0.965 310 D CA 0.732 54.711 54.000 -0.035 0.000 0.852 310 D CB 0.408 41.156 40.800 -0.088 0.000 0.947 310 D HN 0.547 nan 8.370 nan 0.000 0.494 311 A N -1.221 121.601 122.820 0.005 0.000 2.435 311 A HA 0.559 4.880 4.320 0.001 0.000 0.296 311 A C -1.181 176.570 177.584 0.277 0.000 1.147 311 A CA -0.835 51.256 52.037 0.089 0.000 0.775 311 A CB 0.427 19.357 19.000 -0.116 0.000 1.340 311 A HN 0.201 nan 8.150 nan 0.000 0.427 312 W N 0.025 121.452 121.300 0.211 0.000 2.030 312 W HA 0.409 5.069 4.660 0.000 0.000 0.360 312 W C 0.378 177.062 176.519 0.276 0.000 1.370 312 W CA 0.823 58.323 57.345 0.258 0.000 1.433 312 W CB 0.384 30.027 29.460 0.306 0.000 1.204 312 W HN 0.770 nan 8.180 nan 0.000 0.649 313 D N 0.270 120.962 120.400 0.487 0.000 2.343 313 D HA 0.039 4.680 4.640 0.001 0.000 0.255 313 D C 0.903 177.329 176.300 0.210 0.000 1.187 313 D CA -0.061 54.096 54.000 0.263 0.000 0.875 313 D CB 1.427 42.350 40.800 0.205 0.000 1.136 313 D HN 0.199 nan 8.370 nan 0.000 0.469 314 V N 4.706 124.559 119.914 -0.101 0.000 2.324 314 V HA -0.253 3.868 4.120 0.001 0.000 0.250 314 V C 2.168 178.111 176.094 -0.252 0.000 1.060 314 V CA 2.293 64.296 62.300 -0.495 0.000 1.042 314 V CB -0.486 30.703 31.823 -1.057 0.000 0.650 314 V HN 0.756 nan 8.190 nan 0.000 0.450 315 K N -0.931 119.388 120.400 -0.136 0.000 2.026 315 K HA -0.173 4.147 4.320 0.001 0.000 0.208 315 K C 2.187 178.788 176.600 0.002 0.000 1.048 315 K CA 2.230 58.468 56.287 -0.083 0.000 0.929 315 K CB -0.268 32.210 32.500 -0.037 0.000 0.713 315 K HN 0.497 nan 8.250 nan 0.000 0.439 316 M N 0.519 120.192 119.600 0.121 0.000 2.213 316 M HA -0.157 4.323 4.480 0.001 0.000 0.263 316 M C 2.138 178.522 176.300 0.141 0.000 1.062 316 M CA 0.917 56.357 55.300 0.232 0.000 1.105 316 M CB -0.236 32.643 32.600 0.465 0.000 1.385 316 M HN 0.211 nan 8.290 nan 0.000 0.417 317 L N 0.649 121.891 121.223 0.031 0.000 2.046 317 L HA -0.152 4.189 4.340 0.001 0.000 0.208 317 L C 2.153 178.847 176.870 -0.292 0.000 1.077 317 L CA 1.609 56.191 54.840 -0.429 0.000 0.747 317 L CB -0.793 41.050 42.059 -0.361 0.000 0.896 317 L HN 0.207 nan 8.230 nan 0.000 0.432 318 L N -0.142 120.962 121.223 -0.198 0.000 2.046 318 L HA -0.202 4.138 4.340 0.001 0.000 0.208 318 L C 2.382 179.243 176.870 -0.015 0.000 1.077 318 L CA 1.855 56.594 54.840 -0.167 0.000 0.747 318 L CB -0.806 41.063 42.059 -0.316 0.000 0.896 318 L HN 0.441 nan 8.230 nan 0.000 0.432 319 E N -1.069 119.147 120.200 0.027 0.000 2.077 319 E HA -0.298 4.053 4.350 0.001 0.000 0.193 319 E C 2.133 178.776 176.600 0.071 0.000 0.989 319 E CA 1.263 57.726 56.400 0.105 0.000 0.800 319 E CB -0.174 29.579 29.700 0.089 0.000 0.746 319 E HN 0.487 nan 8.360 nan 0.000 0.452 320 Q N 0.515 120.315 119.800 0.001 0.000 2.084 320 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 320 Q C 1.823 177.845 176.000 0.037 0.000 0.978 320 Q CA 1.320 57.129 55.803 0.009 0.000 0.844 320 Q CB -0.419 28.247 28.738 -0.121 0.000 0.898 320 Q HN 0.301 nan 8.270 nan 0.000 0.426 321 F N 0.269 120.068 119.950 -0.253 0.000 2.095 321 F HA -0.187 4.340 4.527 0.000 0.000 0.298 321 F C 2.069 177.705 175.800 -0.274 0.000 1.104 321 F CA 1.929 59.623 58.000 -0.510 0.000 1.232 321 F CB -0.711 37.916 39.000 -0.622 0.000 0.987 321 F HN 0.028 nan 8.300 nan 0.000 0.475 322 S N 0.344 115.905 115.700 -0.231 0.000 2.383 322 S HA -0.219 4.252 4.470 0.001 0.000 0.229 322 S C 1.852 176.368 174.600 -0.140 0.000 1.030 322 S CA 1.452 59.525 58.200 -0.212 0.000 1.002 322 S CB -0.961 62.286 63.200 0.079 0.000 0.829 322 S HN 0.534 nan 8.310 nan 0.000 0.467 323 F N 2.724 122.579 119.950 -0.158 0.000 2.113 323 F HA -0.129 4.399 4.527 0.002 0.000 0.297 323 F C 1.937 177.667 175.800 -0.116 0.000 1.103 323 F CA 1.528 59.461 58.000 -0.111 0.000 1.248 323 F CB -0.335 38.623 39.000 -0.069 0.000 0.999 323 F HN 0.087 nan 8.300 nan 0.000 0.475 324 D N 0.708 121.097 120.400 -0.019 0.000 2.144 324 D HA -0.118 4.523 4.640 0.001 0.000 0.200 324 D C 1.738 177.955 176.300 -0.139 0.000 0.978 324 D CA 1.860 55.821 54.000 -0.065 0.000 0.833 324 D CB -0.337 40.488 40.800 0.041 0.000 0.961 324 D HN 0.504 nan 8.370 nan 0.000 0.470 325 I N -2.220 118.156 120.570 -0.323 0.000 3.891 325 I HA 0.378 4.549 4.170 0.001 0.000 0.331 325 I C 1.750 177.736 176.117 -0.217 0.000 1.406 325 I CA -0.551 60.577 61.300 -0.287 0.000 1.139 325 I CB -0.166 37.537 38.000 -0.496 0.000 1.056 325 I HN -0.239 nan 8.210 nan 0.000 0.399 326 A N 1.126 123.839 122.820 -0.178 0.000 1.927 326 A HA -0.278 4.043 4.320 0.001 0.000 0.220 326 A C 2.292 179.925 177.584 0.082 0.000 1.185 326 A CA 2.293 54.338 52.037 0.013 0.000 0.639 326 A CB -0.608 18.340 19.000 -0.087 0.000 0.820 326 A HN 0.522 nan 8.150 nan 0.000 0.451 327 E N -0.017 120.175 120.200 -0.014 0.000 2.051 327 E HA -0.178 4.173 4.350 0.001 0.000 0.192 327 E C 1.826 178.390 176.600 -0.059 0.000 0.991 327 E CA 1.887 58.278 56.400 -0.016 0.000 0.799 327 E CB -0.261 29.424 29.700 -0.025 0.000 0.748 327 E HN 0.651 nan 8.360 nan 0.000 0.449 328 E N -0.291 119.873 120.200 -0.061 0.000 2.152 328 E HA 0.037 4.388 4.350 0.001 0.000 0.192 328 E C 1.821 178.362 176.600 -0.098 0.000 0.983 328 E CA 1.055 57.419 56.400 -0.061 0.000 0.818 328 E CB -0.317 29.367 29.700 -0.028 0.000 0.758 328 E HN 0.353 nan 8.360 nan 0.000 0.467 329 A N 0.860 123.606 122.820 -0.123 0.000 2.015 329 A HA -0.165 4.156 4.320 0.001 0.000 0.219 329 A C 2.212 179.609 177.584 -0.312 0.000 1.163 329 A CA 1.627 53.576 52.037 -0.147 0.000 0.646 329 A CB -0.682 18.271 19.000 -0.078 0.000 0.806 329 A HN 0.320 nan 8.150 nan 0.000 0.448 330 S N -0.204 115.187 115.700 -0.515 0.000 2.474 330 S HA -0.072 4.398 4.470 0.001 0.000 0.235 330 S C 1.323 175.707 174.600 -0.360 0.000 0.997 330 S CA 1.280 59.018 58.200 -0.771 0.000 0.949 330 S CB -0.246 62.486 63.200 -0.781 0.000 0.766 330 S HN 0.617 nan 8.310 nan 0.000 0.517 331 K N 1.188 121.457 120.400 -0.218 0.000 2.410 331 K HA 0.310 4.631 4.320 0.001 0.000 0.200 331 K C -0.020 176.529 176.600 -0.086 0.000 1.023 331 K CA -0.026 56.186 56.287 -0.125 0.000 1.149 331 K CB 0.830 33.279 32.500 -0.084 0.000 0.859 331 K HN 0.488 nan 8.250 nan 0.000 0.514 332 V N -4.497 115.361 119.914 -0.094 0.000 3.130 332 V HA 0.233 4.353 4.120 0.001 0.000 0.310 332 V C 0.966 177.037 176.094 -0.038 0.000 1.158 332 V CA -1.297 60.975 62.300 -0.047 0.000 1.029 332 V CB 1.262 33.073 31.823 -0.021 0.000 1.057 332 V HN 0.117 nan 8.190 nan 0.000 0.436 333 c N 1.611 120.201 118.600 -0.016 0.000 2.466 333 c HA 0.399 4.970 4.570 0.001 0.000 0.278 333 c C 0.609 174.699 174.090 -0.000 0.000 1.288 333 c CA 0.832 57.158 56.329 -0.005 0.000 1.722 333 c CB -1.282 41.207 42.510 -0.035 0.000 2.017 333 c HN 0.697 nan 8.230 nan 0.000 0.488 334 L N -0.025 121.208 121.223 0.017 0.000 2.466 334 L HA 0.631 4.971 4.340 0.001 0.000 0.258 334 L C -0.747 176.186 176.870 0.105 0.000 0.973 334 L CA -0.361 54.519 54.840 0.066 0.000 0.826 334 L CB 1.873 43.982 42.059 0.083 0.000 1.372 334 L HN 0.160 nan 8.230 nan 0.000 0.409 335 A N 0.713 123.625 122.820 0.154 0.000 2.343 335 A HA 0.733 5.053 4.320 0.001 0.000 0.316 335 A C -1.677 176.093 177.584 0.311 0.000 1.104 335 A CA -0.326 51.843 52.037 0.219 0.000 0.768 335 A CB 1.033 20.123 19.000 0.150 0.000 1.213 335 A HN 0.791 nan 8.150 nan 0.000 0.456 336 H N 1.289 120.466 119.070 0.177 0.000 2.667 336 H HA 0.582 5.139 4.556 0.001 0.000 0.353 336 H C -1.255 173.932 175.328 -0.234 0.000 1.072 336 H CA -0.489 55.534 56.048 -0.041 0.000 1.214 336 H CB 1.448 31.173 29.762 -0.061 0.000 1.600 336 H HN 0.668 nan 8.280 nan 0.000 0.527 337 L N 5.367 125.988 121.223 -1.004 0.000 2.289 337 L HA 0.456 4.796 4.340 0.001 0.000 0.285 337 L C -1.696 174.767 176.870 -0.679 0.000 1.049 337 L CA -0.053 54.206 54.840 -0.970 0.000 0.804 337 L CB 0.022 41.063 42.059 -1.697 0.000 1.195 337 L HN 0.515 nan 8.230 nan 0.000 0.428 338 F N 3.845 123.615 119.950 -0.300 0.000 2.426 338 F HA 0.629 5.157 4.527 0.002 0.000 0.348 338 F C 0.590 176.297 175.800 -0.156 0.000 1.124 338 F CA -0.227 57.610 58.000 -0.271 0.000 1.008 338 F CB 1.998 40.609 39.000 -0.648 0.000 1.139 338 F HN 0.588 nan 8.300 nan 0.000 0.452 339 T N 2.048 116.714 114.554 0.187 0.000 2.831 339 T HA 0.466 4.816 4.350 0.001 0.000 0.287 339 T C -1.990 172.953 174.700 0.405 0.000 1.070 339 T CA -0.442 61.821 62.100 0.270 0.000 1.010 339 T CB 1.103 70.025 68.868 0.089 0.000 1.264 339 T HN 0.425 nan 8.240 nan 0.000 0.532 340 Y N 2.381 122.751 120.300 0.117 0.000 2.628 340 Y HA 0.437 4.989 4.550 0.002 0.000 0.354 340 Y C -0.758 175.059 175.900 -0.139 0.000 1.061 340 Y CA -0.506 57.599 58.100 0.009 0.000 1.251 340 Y CB 0.290 38.769 38.460 0.031 0.000 1.098 340 Y HN 0.647 nan 8.280 nan 0.000 0.626 341 Q N 1.367 120.909 119.800 -0.430 0.000 2.345 341 Q HA 0.323 4.664 4.340 0.001 0.000 0.275 341 Q C -1.674 173.887 176.000 -0.731 0.000 1.063 341 Q CA -1.150 54.353 55.803 -0.501 0.000 0.819 341 Q CB 2.306 30.825 28.738 -0.365 0.000 1.356 341 Q HN 0.258 nan 8.270 nan 0.000 0.418 342 D N 2.443 122.526 120.400 -0.528 0.000 2.435 342 D HA 0.192 4.832 4.640 0.001 0.000 0.230 342 D C -0.942 175.161 176.300 -0.329 0.000 1.215 342 D CA -0.103 53.636 54.000 -0.434 0.000 0.947 342 D CB -0.074 40.541 40.800 -0.308 0.000 1.048 342 D HN 0.263 nan 8.370 nan 0.000 0.512 343 F N 1.458 121.321 119.950 -0.144 0.000 2.506 343 F HA 0.089 4.616 4.527 -0.000 0.000 0.351 343 F C 1.463 177.175 175.800 -0.147 0.000 1.136 343 F CA -0.609 57.330 58.000 -0.102 0.000 1.298 343 F CB 0.230 39.181 39.000 -0.081 0.000 1.145 343 F HN 0.222 nan 8.300 nan 0.000 0.593 344 D N 1.624 122.103 120.400 0.132 0.000 2.423 344 D HA 0.088 4.729 4.640 0.001 0.000 0.238 344 D C 0.368 176.658 176.300 -0.017 0.000 1.142 344 D CA 0.471 54.482 54.000 0.019 0.000 0.884 344 D CB 0.326 41.149 40.800 0.038 0.000 1.199 344 D HN 0.559 nan 8.370 nan 0.000 0.438 345 M N 2.144 121.718 119.600 -0.043 0.000 2.503 345 M HA -0.265 4.215 4.480 0.001 0.000 0.199 345 M C 0.994 177.284 176.300 -0.017 0.000 0.466 345 M CA 0.738 56.037 55.300 -0.001 0.000 0.510 345 M CB -1.974 30.642 32.600 0.027 0.000 1.858 345 M HN 0.774 nan 8.290 nan 0.000 0.799 346 G N -0.824 107.852 108.800 -0.207 0.000 2.153 346 G HA2 -0.255 3.706 3.960 0.001 0.000 0.252 346 G HA3 -0.255 3.706 3.960 0.001 0.000 0.252 346 G C 0.037 174.919 174.900 -0.029 0.000 0.994 346 G CA 0.522 45.520 45.100 -0.171 0.000 0.698 346 G HN 0.543 nan 8.290 nan 0.000 0.521 347 T N 0.394 114.949 114.554 0.001 0.000 2.901 347 T HA 0.475 4.826 4.350 0.001 0.000 0.301 347 T C 1.719 176.500 174.700 0.135 0.000 1.012 347 T CA 0.298 62.416 62.100 0.029 0.000 1.135 347 T CB 1.350 70.196 68.868 -0.037 0.000 0.936 347 T HN 0.226 nan 8.240 nan 0.000 0.539 348 L N 1.698 122.980 121.223 0.098 0.000 2.575 348 L HA 0.436 4.777 4.340 0.001 0.000 0.228 348 L C 1.286 178.261 176.870 0.175 0.000 1.075 348 L CA -0.054 54.881 54.840 0.158 0.000 0.867 348 L CB 0.282 42.396 42.059 0.090 0.000 1.097 348 L HN 0.813 nan 8.230 nan 0.000 0.485 349 G N -0.446 108.388 108.800 0.057 0.000 2.488 349 G HA2 0.561 4.522 3.960 0.001 0.000 0.301 349 G HA3 0.561 4.522 3.960 0.001 0.000 0.301 349 G C -2.399 172.458 174.900 -0.072 0.000 1.339 349 G CA -0.334 44.772 45.100 0.009 0.000 0.803 349 G HN -0.193 nan 8.290 nan 0.000 0.482 350 L N -0.928 120.236 121.223 -0.098 0.000 2.653 350 L HA 0.893 5.234 4.340 0.001 0.000 0.257 350 L C -0.750 176.016 176.870 -0.174 0.000 0.969 350 L CA 0.321 55.074 54.840 -0.145 0.000 0.869 350 L CB 1.928 43.815 42.059 -0.286 0.000 1.439 350 L HN 1.981 nan 8.230 nan 0.000 0.414 351 A N 1.423 124.118 122.820 -0.209 0.000 2.601 351 A HA 0.739 5.060 4.320 0.001 0.000 0.291 351 A C -2.193 175.220 177.584 -0.285 0.000 1.075 351 A CA -0.473 51.434 52.037 -0.217 0.000 0.671 351 A CB 0.869 19.916 19.000 0.077 0.000 1.277 351 A HN 0.486 nan 8.150 nan 0.000 0.417 352 Y N 0.400 120.689 120.300 -0.018 0.000 2.335 352 Y HA 0.622 5.173 4.550 0.000 0.000 0.323 352 Y C 1.094 176.990 175.900 -0.007 0.000 1.224 352 Y CA 0.190 58.262 58.100 -0.046 0.000 1.241 352 Y CB 1.575 40.016 38.460 -0.032 0.000 1.235 352 Y HN 1.831 nan 8.280 nan 0.000 0.492 353 G N -0.109 108.781 108.800 0.150 0.000 2.742 353 G HA2 0.434 4.395 3.960 0.001 0.000 0.686 353 G HA3 0.434 4.395 3.960 0.001 0.000 0.686 353 G C -0.008 174.934 174.900 0.070 0.000 1.220 353 G CA -0.300 44.858 45.100 0.097 0.000 0.783 353 G HN 1.470 nan 8.290 nan 0.000 0.646 354 G N -0.671 108.155 108.800 0.044 0.000 2.367 354 G HA2 0.414 4.375 3.960 0.001 0.000 0.295 354 G HA3 0.414 4.375 3.960 0.001 0.000 0.295 354 G C 0.750 175.634 174.900 -0.027 0.000 1.019 354 G CA 1.598 46.727 45.100 0.048 0.000 1.224 354 G HN 2.539 nan 8.290 nan 0.000 0.510 355 S N 0.534 116.184 115.700 -0.083 0.000 2.795 355 S HA 0.961 5.432 4.470 0.001 0.000 0.308 355 S C -0.545 173.994 174.600 -0.102 0.000 1.098 355 S CA -0.505 57.623 58.200 -0.120 0.000 0.934 355 S CB 0.261 63.392 63.200 -0.116 0.000 1.300 355 S HN 0.704 nan 8.310 nan 0.000 0.566 362 G N -1.416 107.434 108.800 0.083 0.000 2.293 362 G HA2 0.529 4.490 3.960 0.001 0.000 0.282 362 G HA3 0.529 4.490 3.960 0.001 0.000 0.282 362 G C 0.118 175.064 174.900 0.076 0.000 1.299 362 G CA 0.606 45.736 45.100 0.050 0.000 1.018 362 G HN 1.891 nan 8.290 nan 0.000 0.478 363 G N -2.293 106.576 108.800 0.114 0.000 2.472 363 G HA2 0.416 4.376 3.960 0.001 0.000 0.205 363 G HA3 0.416 4.376 3.960 0.001 0.000 0.205 363 G C 0.668 175.583 174.900 0.025 0.000 1.270 363 G CA 1.023 46.170 45.100 0.078 0.000 0.974 363 G HN 2.448 nan 8.290 nan 0.000 0.542 364 V N -2.137 117.737 119.914 -0.068 0.000 2.814 364 V HA 0.340 4.460 4.120 0.001 0.000 0.307 364 V C 1.360 177.440 176.094 -0.024 0.000 1.089 364 V CA 0.022 62.266 62.300 -0.093 0.000 1.212 364 V CB -0.505 31.174 31.823 -0.240 0.000 0.912 364 V HN 2.501 nan 8.190 nan 0.000 0.497 365 c N 3.198 121.804 118.600 0.011 0.000 1.042 365 c HA -0.052 4.518 4.570 0.001 0.000 0.168 365 c C -1.891 172.207 174.090 0.012 0.000 0.436 365 c CA -0.562 55.774 56.329 0.011 0.000 2.417 365 c CB -1.836 40.671 42.510 -0.004 0.000 2.598 365 c HN 1.086 nan 8.230 nan 0.000 0.793 366 P HA 0.222 nan 4.420 nan 0.000 0.258 366 P C -0.383 176.996 177.300 0.131 0.000 1.187 366 P CA 0.699 63.812 63.100 0.021 0.000 0.767 366 P CB 0.382 31.939 31.700 -0.239 0.000 0.770 367 K N 3.195 123.715 120.400 0.200 0.000 2.323 367 K HA 0.650 4.971 4.320 0.001 0.000 0.259 367 K C -0.516 176.199 176.600 0.193 0.000 0.947 367 K CA -0.865 55.515 56.287 0.154 0.000 0.819 367 K CB 1.167 33.703 32.500 0.059 0.000 1.109 367 K HN 0.389 nan 8.250 nan 0.000 0.429 368 A N 3.636 126.546 122.820 0.150 0.000 2.407 368 A HA 0.253 4.574 4.320 0.001 0.000 0.248 368 A C -1.371 176.192 177.584 -0.036 0.000 1.082 368 A CA -0.155 51.837 52.037 -0.074 0.000 0.785 368 A CB 0.059 19.032 19.000 -0.045 0.000 1.020 368 A HN 0.793 nan 8.150 nan 0.000 0.489 369 Y N 1.477 121.630 120.300 -0.245 0.000 2.330 369 Y HA 0.433 4.983 4.550 0.001 0.000 0.324 369 Y C -1.396 174.427 175.900 -0.128 0.000 1.093 369 Y CA -0.872 57.131 58.100 -0.162 0.000 1.103 369 Y CB 1.011 39.356 38.460 -0.192 0.000 1.183 369 Y HN 0.716 nan 8.280 nan 0.000 0.433 370 Y N 5.272 125.121 120.300 -0.751 0.000 2.436 370 Y HA 0.343 4.894 4.550 0.002 0.000 0.336 370 Y C 0.091 175.548 175.900 -0.738 0.000 1.049 370 Y CA 0.211 57.968 58.100 -0.572 0.000 1.294 370 Y CB 0.929 39.161 38.460 -0.380 0.000 1.179 370 Y HN 0.604 nan 8.280 nan 0.000 0.520 371 S N 8.836 123.950 115.700 -0.975 0.000 2.399 371 S HA 0.295 4.766 4.470 0.001 0.000 0.301 371 S C -1.751 172.411 174.600 -0.729 0.000 1.093 371 S CA -1.586 56.262 58.200 -0.586 0.000 1.077 371 S CB 0.677 63.781 63.200 -0.159 0.000 0.980 371 S HN 0.641 nan 8.310 nan 0.000 0.494 372 P HA -0.130 nan 4.420 nan 0.000 0.215 372 P C 1.507 178.715 177.300 -0.153 0.000 1.157 372 P CA 0.825 63.796 63.100 -0.216 0.000 0.874 372 P CB 0.075 31.745 31.700 -0.051 0.000 0.790 373 V N -0.344 119.494 119.914 -0.126 0.000 2.343 373 V HA -0.149 3.971 4.120 0.001 0.000 0.247 373 V C 2.466 178.475 176.094 -0.142 0.000 1.051 373 V CA 2.518 64.754 62.300 -0.106 0.000 1.036 373 V CB -1.796 29.969 31.823 -0.097 0.000 0.654 373 V HN 0.201 nan 8.190 nan 0.000 0.451 374 G N -1.672 107.029 108.800 -0.164 0.000 2.623 374 G HA2 -0.058 3.903 3.960 0.001 0.000 0.214 374 G HA3 -0.058 3.903 3.960 0.001 0.000 0.214 374 G C 0.877 175.839 174.900 0.103 0.000 1.138 374 G CA 0.196 45.268 45.100 -0.047 0.000 0.794 374 G HN 0.334 nan 8.290 nan 0.000 0.535 375 K N -0.666 119.662 120.400 -0.121 0.000 3.160 375 K HA -0.180 4.140 4.320 0.001 0.000 0.280 375 K C 0.340 176.950 176.600 0.016 0.000 1.154 375 K CA 1.689 57.943 56.287 -0.055 0.000 0.822 375 K CB -1.877 30.667 32.500 0.074 0.000 1.239 375 K HN 0.805 nan 8.250 nan 0.000 0.489 376 K N -1.461 118.843 120.400 -0.160 0.000 2.578 376 K HA 0.395 4.715 4.320 0.001 0.000 0.287 376 K C -0.899 175.616 176.600 -0.141 0.000 1.010 376 K CA -1.053 55.222 56.287 -0.019 0.000 0.889 376 K CB 0.956 33.421 32.500 -0.058 0.000 1.514 376 K HN -0.188 nan 8.250 nan 0.000 0.424 377 N N 1.267 119.927 118.700 -0.067 0.000 2.514 377 N HA 0.341 5.082 4.740 0.001 0.000 0.277 377 N C -0.259 174.999 175.510 -0.420 0.000 1.126 377 N CA -0.261 52.659 53.050 -0.217 0.000 0.978 377 N CB 0.680 39.032 38.487 -0.225 0.000 1.106 377 N HN 0.574 nan 8.380 nan 0.000 0.461 378 I N -1.299 119.007 120.570 -0.440 0.000 2.957 378 I HA 0.575 4.745 4.170 0.001 0.000 0.310 378 I C -1.146 174.580 176.117 -0.651 0.000 1.063 378 I CA -0.989 60.063 61.300 -0.414 0.000 1.033 378 I CB 1.406 39.360 38.000 -0.076 0.000 1.230 378 I HN 0.216 nan 8.210 nan 0.000 0.447 379 Y N 2.364 122.648 120.300 -0.026 0.000 2.429 379 Y HA 0.539 5.089 4.550 0.001 0.000 0.342 379 Y C 0.347 176.231 175.900 -0.027 0.000 1.004 379 Y CA -0.871 57.215 58.100 -0.024 0.000 1.075 379 Y CB 1.876 40.315 38.460 -0.034 0.000 1.214 379 Y HN 0.389 nan 8.280 nan 0.000 0.455 380 L N 2.746 124.011 121.223 0.070 0.000 2.688 380 L HA 0.143 4.483 4.340 0.001 0.000 0.234 380 L C 0.309 177.297 176.870 0.197 0.000 1.192 380 L CA -0.106 54.734 54.840 0.001 0.000 0.984 380 L CB -0.496 41.394 42.059 -0.281 0.000 1.232 380 L HN 0.617 nan 8.230 nan 0.000 0.465 381 N N 0.378 119.188 118.700 0.184 0.000 3.324 381 N HA 0.076 4.816 4.740 0.001 0.000 0.302 381 N C -0.342 175.271 175.510 0.172 0.000 1.360 381 N CA -0.105 53.035 53.050 0.151 0.000 1.190 381 N CB 0.381 38.920 38.487 0.087 0.000 1.462 381 N HN 0.220 nan 8.380 nan 0.000 0.532 382 S N -1.725 114.115 115.700 0.232 0.000 2.618 382 S HA 0.949 5.420 4.470 0.001 0.000 0.277 382 S C -0.266 174.374 174.600 0.066 0.000 1.138 382 S CA -0.602 57.716 58.200 0.198 0.000 0.844 382 S CB 2.117 65.459 63.200 0.238 0.000 1.127 382 S HN 0.537 nan 8.310 nan 0.000 0.474 383 G N -0.320 108.441 108.800 -0.065 0.000 2.608 383 G HA2 0.671 4.632 3.960 0.001 0.000 0.291 383 G HA3 0.671 4.632 3.960 0.001 0.000 0.291 383 G C -1.879 172.509 174.900 -0.854 0.000 1.425 383 G CA -0.352 44.579 45.100 -0.281 0.000 0.787 383 G HN 1.606 nan 8.290 nan 0.000 0.484 384 L N -2.820 117.933 121.223 -0.782 0.000 2.469 384 L HA 0.991 5.331 4.340 0.001 0.000 0.256 384 L C -0.597 176.032 176.870 -0.402 0.000 1.006 384 L CA -0.794 53.503 54.840 -0.905 0.000 0.832 384 L CB 1.840 43.532 42.059 -0.613 0.000 1.421 384 L HN 0.527 nan 8.230 nan 0.000 0.410 385 T N 0.647 115.005 114.554 -0.327 0.000 2.916 385 T HA 0.655 5.006 4.350 0.001 0.000 0.298 385 T C -1.043 173.696 174.700 0.065 0.000 1.031 385 T CA -0.538 61.540 62.100 -0.036 0.000 0.993 385 T CB 1.626 70.463 68.868 -0.053 0.000 1.045 385 T HN 0.872 nan 8.240 nan 0.000 0.454 386 S N 1.112 116.918 115.700 0.177 0.000 2.482 386 S HA 0.550 5.020 4.470 0.001 0.000 0.303 386 S C 0.816 175.514 174.600 0.164 0.000 1.091 386 S CA -0.566 57.717 58.200 0.137 0.000 1.057 386 S CB 0.949 64.118 63.200 -0.051 0.000 1.031 386 S HN 0.816 nan 8.310 nan 0.000 0.485 387 T N 0.988 115.677 114.554 0.225 0.000 3.223 387 T HA 0.367 4.717 4.350 0.001 0.000 0.259 387 T C 0.058 174.764 174.700 0.009 0.000 1.015 387 T CA -0.397 61.842 62.100 0.231 0.000 0.908 387 T CB -0.379 68.728 68.868 0.397 0.000 1.054 387 T HN 0.518 nan 8.240 nan 0.000 0.567 388 K N 1.155 121.362 120.400 -0.322 0.000 2.397 388 K HA 0.576 4.897 4.320 0.001 0.000 0.253 388 K C -1.789 174.606 176.600 -0.341 0.000 0.932 388 K CA -0.722 55.209 56.287 -0.593 0.000 0.795 388 K CB 1.225 32.865 32.500 -1.434 0.000 1.159 388 K HN 0.094 nan 8.250 nan 0.000 0.424 389 N N 2.648 121.225 118.700 -0.205 0.000 2.455 389 N HA 0.229 4.969 4.740 0.001 0.000 0.285 389 N C -1.768 173.721 175.510 -0.034 0.000 1.080 389 N CA -0.211 52.738 53.050 -0.168 0.000 0.932 389 N CB 0.512 38.978 38.487 -0.036 0.000 1.610 389 N HN 0.628 nan 8.380 nan 0.000 0.493 390 Y N 1.721 121.978 120.300 -0.072 0.000 3.234 390 Y HA -0.177 4.373 4.550 -0.001 0.000 0.207 390 Y C 1.436 177.300 175.900 -0.060 0.000 1.316 390 Y CA 1.407 59.477 58.100 -0.051 0.000 1.309 390 Y CB -1.632 36.812 38.460 -0.027 0.000 1.408 390 Y HN 0.940 nan 8.280 nan 0.000 0.544 391 G N -0.221 108.571 108.800 -0.013 0.000 2.168 391 G HA2 -0.323 3.637 3.960 0.001 0.000 0.257 391 G HA3 -0.323 3.637 3.960 0.001 0.000 0.257 391 G C 0.160 175.055 174.900 -0.009 0.000 0.997 391 G CA 0.862 45.946 45.100 -0.026 0.000 0.708 391 G HN 0.940 nan 8.290 nan 0.000 0.520 392 K N -1.417 118.977 120.400 -0.010 0.000 2.555 392 K HA 0.660 4.980 4.320 0.001 0.000 0.279 392 K C -0.463 176.165 176.600 0.047 0.000 0.986 392 K CA -0.596 55.715 56.287 0.040 0.000 0.880 392 K CB 0.745 33.279 32.500 0.057 0.000 1.474 392 K HN -0.005 nan 8.250 nan 0.000 0.433 393 T N 2.967 117.608 114.554 0.145 0.000 2.834 393 T HA 0.198 4.549 4.350 0.001 0.000 0.298 393 T C 0.675 175.452 174.700 0.129 0.000 0.966 393 T CA -0.510 61.711 62.100 0.202 0.000 1.141 393 T CB -0.305 68.689 68.868 0.210 0.000 0.905 393 T HN 0.515 nan 8.240 nan 0.000 0.535 394 I N 1.440 122.085 120.570 0.126 0.000 2.882 394 I HA 0.366 4.536 4.170 0.001 0.000 0.286 394 I C 0.240 176.442 176.117 0.141 0.000 1.139 394 I CA -0.925 60.447 61.300 0.120 0.000 1.379 394 I CB 0.313 38.387 38.000 0.122 0.000 1.410 394 I HN 0.440 nan 8.210 nan 0.000 0.594 395 L N 3.413 124.704 121.223 0.114 0.000 2.483 395 L HA 0.035 4.376 4.340 0.001 0.000 0.275 395 L C 2.021 178.972 176.870 0.135 0.000 1.220 395 L CA 0.219 55.123 54.840 0.106 0.000 0.833 395 L CB 0.764 42.865 42.059 0.071 0.000 1.102 395 L HN 0.909 nan 8.230 nan 0.000 0.490 396 T N -1.286 113.345 114.554 0.128 0.000 2.788 396 T HA -0.208 4.142 4.350 0.001 0.000 0.268 396 T C 1.571 176.318 174.700 0.079 0.000 1.044 396 T CA 1.391 63.562 62.100 0.118 0.000 1.139 396 T CB -0.251 68.643 68.868 0.044 0.000 0.867 396 T HN 0.753 nan 8.240 nan 0.000 0.454 397 K N 1.341 121.774 120.400 0.056 0.000 2.209 397 K HA -0.092 4.229 4.320 0.001 0.000 0.204 397 K C 2.073 178.707 176.600 0.057 0.000 1.048 397 K CA 1.563 57.874 56.287 0.040 0.000 0.940 397 K CB -0.212 32.301 32.500 0.021 0.000 0.729 397 K HN 0.490 nan 8.250 nan 0.000 0.451 398 E N 0.850 121.097 120.200 0.079 0.000 2.076 398 E HA -0.059 4.292 4.350 0.001 0.000 0.190 398 E C 2.203 178.876 176.600 0.122 0.000 0.979 398 E CA 0.772 57.225 56.400 0.089 0.000 0.807 398 E CB -0.091 29.664 29.700 0.091 0.000 0.761 398 E HN 0.487 nan 8.360 nan 0.000 0.454 399 A N 1.876 124.797 122.820 0.168 0.000 1.908 399 A HA -0.243 4.078 4.320 0.001 0.000 0.218 399 A C 1.646 179.352 177.584 0.204 0.000 1.181 399 A CA 1.872 54.052 52.037 0.238 0.000 0.627 399 A CB -0.464 18.752 19.000 0.359 0.000 0.818 399 A HN 0.086 nan 8.150 nan 0.000 0.445 400 D N 0.147 120.632 120.400 0.141 0.000 2.123 400 D HA -0.146 4.494 4.640 0.001 0.000 0.196 400 D C 1.915 178.282 176.300 0.110 0.000 0.992 400 D CA 1.171 55.237 54.000 0.110 0.000 0.833 400 D CB -0.369 40.467 40.800 0.060 0.000 0.954 400 D HN 0.475 nan 8.370 nan 0.000 0.455 401 L N 0.120 121.398 121.223 0.091 0.000 2.046 401 L HA -0.149 4.192 4.340 0.001 0.000 0.208 401 L C 2.496 179.439 176.870 0.121 0.000 1.077 401 L CA 0.605 55.493 54.840 0.079 0.000 0.747 401 L CB -0.499 41.593 42.059 0.055 0.000 0.896 401 L HN -0.020 nan 8.230 nan 0.000 0.432 402 V N -0.426 119.567 119.914 0.132 0.000 2.261 402 V HA -0.292 3.829 4.120 0.001 0.000 0.246 402 V C 2.570 178.784 176.094 0.199 0.000 1.047 402 V CA 2.481 64.871 62.300 0.150 0.000 1.015 402 V CB -0.942 30.971 31.823 0.149 0.000 0.642 402 V HN 0.471 nan 8.190 nan 0.000 0.446 403 T N -0.469 114.188 114.554 0.172 0.000 2.788 403 T HA -0.190 4.160 4.350 0.001 0.000 0.268 403 T C 1.943 176.736 174.700 0.155 0.000 1.044 403 T CA 2.013 64.171 62.100 0.097 0.000 1.139 403 T CB -0.431 68.500 68.868 0.104 0.000 0.867 403 T HN 0.561 nan 8.240 nan 0.000 0.454 404 T N 0.595 115.269 114.554 0.200 0.000 2.746 404 T HA -0.140 4.210 4.350 0.001 0.000 0.267 404 T C 1.761 176.631 174.700 0.283 0.000 1.039 404 T CA 1.685 63.949 62.100 0.273 0.000 1.142 404 T CB -0.392 68.541 68.868 0.110 0.000 0.866 404 T HN 0.643 nan 8.240 nan 0.000 0.444 405 H N 1.119 120.262 119.070 0.121 0.000 2.326 405 H HA -0.041 4.515 4.556 0.001 0.000 0.301 405 H C 2.283 177.716 175.328 0.175 0.000 1.081 405 H CA 1.511 57.627 56.048 0.113 0.000 1.334 405 H CB 0.123 29.938 29.762 0.089 0.000 1.385 405 H HN 0.124 nan 8.280 nan 0.000 0.504 406 E N 0.830 121.265 120.200 0.391 0.000 2.051 406 E HA -0.136 4.215 4.350 0.001 0.000 0.192 406 E C 2.548 179.343 176.600 0.326 0.000 0.991 406 E CA 0.883 57.522 56.400 0.398 0.000 0.799 406 E CB -0.394 29.538 29.700 0.387 0.000 0.748 406 E HN 0.558 nan 8.360 nan 0.000 0.449 407 L N 0.427 121.820 121.223 0.283 0.000 2.191 407 L HA -0.086 4.254 4.340 0.001 0.000 0.212 407 L C 2.382 179.537 176.870 0.476 0.000 1.103 407 L CA 1.071 56.103 54.840 0.321 0.000 0.769 407 L CB -0.769 41.392 42.059 0.172 0.000 0.908 407 L HN 0.189 nan 8.230 nan 0.000 0.438 408 G N -1.137 107.928 108.800 0.441 0.000 2.418 408 G HA2 -0.246 3.714 3.960 0.001 0.000 0.217 408 G HA3 -0.246 3.714 3.960 0.001 0.000 0.217 408 G C 1.375 176.410 174.900 0.224 0.000 1.158 408 G CA 0.377 45.723 45.100 0.410 0.000 0.771 408 G HN 0.343 nan 8.290 nan 0.000 0.545 409 H N 0.730 119.900 119.070 0.168 0.000 2.321 409 H HA -0.038 4.519 4.556 0.001 0.000 0.300 409 H C 2.604 178.013 175.328 0.135 0.000 1.087 409 H CA 1.403 57.506 56.048 0.092 0.000 1.319 409 H CB -0.480 29.308 29.762 0.044 0.000 1.379 409 H HN 0.438 nan 8.280 nan 0.000 0.501 410 N N -0.021 118.871 118.700 0.321 0.000 2.149 410 N HA -0.158 4.582 4.740 0.001 0.000 0.188 410 N C 1.020 176.615 175.510 0.141 0.000 1.019 410 N CA 0.669 53.852 53.050 0.221 0.000 0.857 410 N CB -0.169 38.456 38.487 0.231 0.000 0.997 410 N HN 0.106 nan 8.380 nan 0.000 0.426 411 F N -0.096 119.905 119.950 0.085 0.000 2.816 411 F HA 0.167 4.695 4.527 0.000 0.000 0.302 411 F C 1.767 177.532 175.800 -0.058 0.000 1.178 411 F CA 0.427 58.431 58.000 0.007 0.000 1.421 411 F CB 0.128 39.118 39.000 -0.017 0.000 1.114 411 F HN 0.092 nan 8.300 nan 0.000 0.573 412 G N -0.317 108.552 108.800 0.115 0.000 2.176 412 G HA2 -0.138 3.823 3.960 0.001 0.000 0.232 412 G HA3 -0.138 3.823 3.960 0.001 0.000 0.232 412 G C 0.373 175.305 174.900 0.053 0.000 0.986 412 G CA -0.200 44.929 45.100 0.049 0.000 0.643 412 G HN 0.604 nan 8.290 nan 0.000 0.522 413 A N 0.262 123.123 122.820 0.068 0.000 2.354 413 A HA 0.687 5.008 4.320 0.001 0.000 0.269 413 A C 0.451 178.077 177.584 0.070 0.000 1.109 413 A CA 0.224 52.289 52.037 0.047 0.000 0.800 413 A CB 0.431 19.455 19.000 0.040 0.000 1.045 413 A HN 0.503 nan 8.150 nan 0.000 0.489 414 E N 0.385 120.627 120.200 0.070 0.000 2.254 414 E HA 0.313 4.664 4.350 0.001 0.000 0.258 414 E C -0.742 175.925 176.600 0.112 0.000 1.033 414 E CA -0.737 55.708 56.400 0.074 0.000 0.893 414 E CB 0.609 30.334 29.700 0.041 0.000 1.204 414 E HN 0.830 nan 8.360 nan 0.000 0.425 415 H N 0.417 119.581 119.070 0.155 0.000 2.771 415 H HA 0.027 4.583 4.556 -0.000 0.000 0.364 415 H C -0.455 174.943 175.328 0.117 0.000 1.133 415 H CA -0.462 55.663 56.048 0.129 0.000 1.423 415 H CB 0.560 30.394 29.762 0.121 0.000 1.425 415 H HN 0.242 nan 8.280 nan 0.000 0.606 416 D N 4.056 124.637 120.400 0.301 0.000 2.351 416 D HA 0.066 4.707 4.640 0.001 0.000 0.251 416 D C -2.076 174.370 176.300 0.243 0.000 1.137 416 D CA -1.071 53.095 54.000 0.276 0.000 0.879 416 D CB 1.092 42.113 40.800 0.369 0.000 1.181 416 D HN 0.385 nan 8.370 nan 0.000 0.448 417 P HA 0.203 nan 4.420 nan 0.000 0.292 417 P C 0.069 177.482 177.300 0.189 0.000 1.283 417 P CA -0.485 62.706 63.100 0.152 0.000 0.835 417 P CB 1.603 33.369 31.700 0.109 0.000 1.017 418 D N 2.648 123.160 120.400 0.186 0.000 2.221 418 D HA -0.106 4.534 4.640 0.001 0.000 0.204 418 D C 2.131 178.502 176.300 0.118 0.000 0.982 418 D CA 1.483 55.597 54.000 0.189 0.000 0.857 418 D CB -0.567 40.331 40.800 0.163 0.000 0.934 418 D HN 0.622 nan 8.370 nan 0.000 0.475 419 G N 0.138 108.995 108.800 0.095 0.000 2.501 419 G HA2 -0.125 3.836 3.960 0.001 0.000 0.220 419 G HA3 -0.125 3.836 3.960 0.001 0.000 0.220 419 G C 0.746 175.685 174.900 0.066 0.000 1.114 419 G CA 0.252 45.394 45.100 0.070 0.000 0.757 419 G HN 0.243 nan 8.290 nan 0.000 0.559 420 L N 0.568 121.840 121.223 0.081 0.000 2.324 420 L HA 0.453 4.794 4.340 0.001 0.000 0.274 420 L C 1.505 178.423 176.870 0.080 0.000 1.012 420 L CA -0.732 54.151 54.840 0.072 0.000 0.859 420 L CB 1.750 43.852 42.059 0.073 0.000 1.224 420 L HN 0.063 nan 8.230 nan 0.000 0.429 421 A N 2.271 125.127 122.820 0.061 0.000 1.940 421 A HA -0.211 4.110 4.320 0.001 0.000 0.219 421 A C 2.119 179.747 177.584 0.074 0.000 1.176 421 A CA 1.910 53.980 52.037 0.055 0.000 0.631 421 A CB -0.262 18.759 19.000 0.035 0.000 0.814 421 A HN 0.885 nan 8.150 nan 0.000 0.446 422 E N -0.683 119.560 120.200 0.073 0.000 2.118 422 E HA -0.226 4.125 4.350 0.001 0.000 0.195 422 E C 1.386 178.070 176.600 0.141 0.000 0.992 422 E CA 1.681 58.133 56.400 0.086 0.000 0.804 422 E CB -0.260 29.468 29.700 0.048 0.000 0.741 422 E HN 0.620 nan 8.360 nan 0.000 0.458 423 c N -0.085 118.595 118.600 0.132 0.000 2.697 423 c HA 0.512 5.082 4.570 0.001 0.000 0.267 423 c C 0.929 175.196 174.090 0.295 0.000 1.278 423 c CA 0.128 56.563 56.329 0.177 0.000 1.708 423 c CB -0.189 42.393 42.510 0.120 0.000 1.860 423 c HN 0.419 nan 8.230 nan 0.000 0.589 424 A N 0.849 123.787 122.820 0.196 0.000 3.422 424 A HA 0.537 4.858 4.320 0.001 0.000 0.271 424 A C -2.953 174.608 177.584 -0.038 0.000 1.104 424 A CA -0.558 51.522 52.037 0.071 0.000 0.899 424 A CB 0.032 19.121 19.000 0.148 0.000 1.309 424 A HN 0.178 nan 8.150 nan 0.000 0.580 425 P HA 0.139 nan 4.420 nan 0.000 0.271 425 P C -0.048 177.144 177.300 -0.179 0.000 1.233 425 P CA -0.195 62.846 63.100 -0.099 0.000 0.789 425 P CB 0.628 32.264 31.700 -0.107 0.000 0.951 426 N N 1.394 120.010 118.700 -0.139 0.000 2.381 426 N HA 0.013 4.754 4.740 0.001 0.000 0.254 426 N C 1.266 176.646 175.510 -0.216 0.000 1.264 426 N CA -0.203 52.753 53.050 -0.157 0.000 0.942 426 N CB 0.191 38.620 38.487 -0.098 0.000 1.190 426 N HN 0.403 nan 8.380 nan 0.000 0.495 427 E N 0.535 120.589 120.200 -0.244 0.000 2.204 427 E HA -0.162 4.189 4.350 0.001 0.000 0.195 427 E C 0.634 177.124 176.600 -0.184 0.000 0.990 427 E CA 1.054 57.249 56.400 -0.341 0.000 0.821 427 E CB -0.190 29.327 29.700 -0.305 0.000 0.750 427 E HN 0.610 nan 8.360 nan 0.000 0.477 428 D N -0.155 120.180 120.400 -0.108 0.000 2.340 428 D HA -0.075 4.565 4.640 0.001 0.000 0.220 428 D C 0.985 177.251 176.300 -0.056 0.000 1.039 428 D CA 0.228 54.195 54.000 -0.056 0.000 0.866 428 D CB 0.106 40.883 40.800 -0.038 0.000 0.913 428 D HN 0.060 nan 8.370 nan 0.000 0.523 429 Q N -0.130 119.617 119.800 -0.087 0.000 2.198 429 Q HA 0.258 4.598 4.340 0.001 0.000 0.209 429 Q C 0.995 176.935 176.000 -0.100 0.000 0.848 429 Q CA 0.281 56.039 55.803 -0.074 0.000 0.974 429 Q CB 1.416 30.114 28.738 -0.067 0.000 1.115 429 Q HN 0.524 nan 8.270 nan 0.000 0.494 430 G N -0.374 108.355 108.800 -0.118 0.000 2.211 430 G HA2 -0.118 3.842 3.960 0.001 0.000 0.201 430 G HA3 -0.118 3.842 3.960 0.001 0.000 0.201 430 G C 0.554 175.313 174.900 -0.234 0.000 0.997 430 G CA -0.018 45.001 45.100 -0.134 0.000 0.652 430 G HN 0.759 nan 8.290 nan 0.000 0.500 431 G N -0.161 108.439 108.800 -0.334 0.000 2.681 431 G HA2 0.139 4.100 3.960 0.001 0.000 0.220 431 G HA3 0.139 4.100 3.960 0.001 0.000 0.220 431 G C -0.139 174.471 174.900 -0.483 0.000 1.353 431 G CA 0.159 44.978 45.100 -0.468 0.000 0.872 431 G HN 0.860 nan 8.290 nan 0.000 0.557 432 K N -0.596 119.518 120.400 -0.478 0.000 2.107 432 K HA 0.543 4.864 4.320 0.001 0.000 0.251 432 K C -0.036 176.311 176.600 -0.422 0.000 1.012 432 K CA -0.292 55.705 56.287 -0.485 0.000 0.920 432 K CB 0.512 32.635 32.500 -0.628 0.000 1.033 432 K HN 0.439 nan 8.250 nan 0.000 0.478 433 Y N -0.548 119.718 120.300 -0.058 0.000 2.340 433 Y HA 0.008 4.558 4.550 0.001 0.000 0.327 433 Y C 1.811 177.722 175.900 0.017 0.000 1.321 433 Y CA -0.184 57.907 58.100 -0.016 0.000 1.433 433 Y CB 0.389 38.865 38.460 0.026 0.000 1.373 433 Y HN 0.303 nan 8.280 nan 0.000 0.538 434 V N 1.231 121.212 119.914 0.113 0.000 2.392 434 V HA -0.258 3.862 4.120 0.001 0.000 0.249 434 V C 1.563 177.788 176.094 0.219 0.000 1.059 434 V CA 1.876 64.194 62.300 0.029 0.000 1.051 434 V CB -0.335 31.315 31.823 -0.289 0.000 0.658 434 V HN 0.709 nan 8.190 nan 0.000 0.455 435 M N -0.946 118.790 119.600 0.227 0.000 2.628 435 M HA 0.127 4.607 4.480 0.001 0.000 0.232 435 M C 0.428 176.944 176.300 0.360 0.000 1.128 435 M CA -0.385 55.071 55.300 0.259 0.000 1.040 435 M CB -1.396 31.310 32.600 0.177 0.000 1.608 435 M HN 0.414 nan 8.290 nan 0.000 0.507 436 Y N 3.773 124.180 120.300 0.178 0.000 2.597 436 Y HA 0.064 4.615 4.550 0.002 0.000 0.336 436 Y C -1.197 174.667 175.900 -0.060 0.000 1.216 436 Y CA -1.303 56.843 58.100 0.077 0.000 1.463 436 Y CB 0.529 39.013 38.460 0.040 0.000 1.303 436 Y HN 0.075 nan 8.280 nan 0.000 0.576 437 P HA -0.109 nan 4.420 nan 0.000 0.221 437 P C -0.161 176.901 177.300 -0.397 0.000 1.150 437 P CA 1.320 63.972 63.100 -0.747 0.000 0.800 437 P CB 0.418 31.712 31.700 -0.677 0.000 0.787 438 I N 0.889 121.300 120.570 -0.266 0.000 2.315 438 I HA 0.270 4.441 4.170 0.001 0.000 0.291 438 I C 0.926 177.082 176.117 0.065 0.000 1.006 438 I CA -1.929 59.351 61.300 -0.034 0.000 1.265 438 I CB 0.103 38.157 38.000 0.089 0.000 1.387 438 I HN -0.114 nan 8.210 nan 0.000 0.475 439 A N 6.141 128.961 122.820 0.000 0.000 2.603 439 A HA 0.148 4.469 4.320 0.001 0.000 0.235 439 A C 0.054 177.672 177.584 0.056 0.000 1.035 439 A CA 0.358 52.401 52.037 0.010 0.000 0.755 439 A CB 0.205 19.216 19.000 0.019 0.000 0.954 439 A HN 0.614 nan 8.150 nan 0.000 0.511 440 V N 2.882 122.825 119.914 0.049 0.000 2.444 440 V HA 0.593 4.713 4.120 0.001 0.000 0.294 440 V C 1.191 177.312 176.094 0.044 0.000 1.022 440 V CA 0.322 62.653 62.300 0.053 0.000 0.850 440 V CB 1.043 32.889 31.823 0.039 0.000 0.992 440 V HN 1.459 nan 8.190 nan 0.000 0.426 441 S N 4.411 120.140 115.700 0.047 0.000 2.402 441 S HA 0.072 4.543 4.470 0.001 0.000 0.233 441 S C 1.724 176.332 174.600 0.013 0.000 1.030 441 S CA 1.847 60.065 58.200 0.028 0.000 1.003 441 S CB -0.513 nan 63.200 nan 0.000 0.813 441 S HN 2.512 nan 8.310 nan 0.000 0.477 442 G N 0.780 109.586 108.800 0.010 0.000 2.134 442 G HA2 -0.168 3.793 3.960 0.001 0.000 0.209 442 G HA3 -0.168 3.793 3.960 0.001 0.000 0.209 442 G C 0.357 175.231 174.900 -0.044 0.000 0.993 442 G CA 0.895 45.990 45.100 -0.008 0.000 0.669 442 G HN 0.806 nan 8.290 nan 0.000 0.519 443 D N -0.436 119.910 120.400 -0.091 0.000 2.349 443 D HA 0.074 4.714 4.640 0.001 0.000 0.214 443 D C 0.382 176.490 176.300 -0.319 0.000 1.063 443 D CA 0.244 54.126 54.000 -0.198 0.000 0.847 443 D CB -0.034 40.617 40.800 -0.249 0.000 0.933 443 D HN 0.487 nan 8.370 nan 0.000 0.513 444 H N 0.787 119.815 119.070 -0.070 0.000 2.533 444 H HA 0.158 4.714 4.556 0.001 0.000 0.343 444 H C 0.855 176.120 175.328 -0.104 0.000 1.160 444 H CA -0.419 55.573 56.048 -0.093 0.000 1.218 444 H CB 2.534 32.224 29.762 -0.121 0.000 1.566 444 H HN 0.053 nan 8.280 nan 0.000 0.522 445 E N 1.943 122.158 120.200 0.024 0.000 2.070 445 E HA -0.218 4.133 4.350 0.001 0.000 0.197 445 E C 0.776 177.331 176.600 -0.076 0.000 1.004 445 E CA 1.523 57.904 56.400 -0.032 0.000 0.805 445 E CB 0.203 29.885 29.700 -0.031 0.000 0.744 445 E HN 0.483 nan 8.360 nan 0.000 0.451 446 N N 0.635 119.229 118.700 -0.177 0.000 2.459 446 N HA -0.084 4.657 4.740 0.001 0.000 0.181 446 N C 1.126 176.490 175.510 -0.243 0.000 1.046 446 N CA 0.834 53.679 53.050 -0.343 0.000 0.904 446 N CB -0.448 37.466 38.487 -0.955 0.000 0.964 446 N HN 0.349 nan 8.380 nan 0.000 0.444 447 N N 1.030 119.640 118.700 -0.149 0.000 2.091 447 N HA -0.163 4.577 4.740 0.001 0.000 0.193 447 N C 0.496 175.969 175.510 -0.062 0.000 1.021 447 N CA 1.082 54.084 53.050 -0.080 0.000 0.862 447 N CB -0.061 38.412 38.487 -0.024 0.000 1.018 447 N HN 0.250 nan 8.380 nan 0.000 0.429 448 K N -0.131 120.232 120.400 -0.062 0.000 2.675 448 K HA 0.243 4.563 4.320 0.001 0.000 0.213 448 K C -0.475 176.054 176.600 -0.118 0.000 1.074 448 K CA 0.046 56.283 56.287 -0.084 0.000 1.172 448 K CB 0.482 32.950 32.500 -0.053 0.000 0.927 448 K HN 0.088 nan 8.250 nan 0.000 0.471 449 M N -0.086 119.468 119.600 -0.076 0.000 2.631 449 M HA 0.383 4.863 4.480 0.001 0.000 0.288 449 M C -0.814 175.479 176.300 -0.011 0.000 1.260 449 M CA -0.818 54.466 55.300 -0.028 0.000 0.842 449 M CB 1.304 33.992 32.600 0.148 0.000 1.743 449 M HN -0.139 nan 8.290 nan 0.000 0.461 450 F N 0.687 120.636 119.950 -0.001 0.000 2.394 450 F HA 0.363 4.890 4.527 0.001 0.000 0.340 450 F C 1.274 176.854 175.800 -0.367 0.000 1.105 450 F CA -0.067 57.889 58.000 -0.073 0.000 1.124 450 F CB 1.202 40.165 39.000 -0.061 0.000 1.145 450 F HN 0.602 nan 8.300 nan 0.000 0.505 451 S N 2.134 117.622 115.700 -0.354 0.000 2.626 451 S HA 0.078 4.549 4.470 0.001 0.000 0.257 451 S C 0.929 175.332 174.600 -0.329 0.000 1.288 451 S CA -0.646 57.015 58.200 -0.898 0.000 0.980 451 S CB 0.770 63.691 63.200 -0.465 0.000 0.975 451 S HN 0.639 nan 8.310 nan 0.000 0.577 452 Q N -0.258 119.375 119.800 -0.279 0.000 2.167 452 Q HA -0.032 4.308 4.340 0.001 0.000 0.202 452 Q C 2.465 178.445 176.000 -0.033 0.000 0.970 452 Q CA 1.142 56.877 55.803 -0.114 0.000 0.855 452 Q CB -1.137 27.550 28.738 -0.085 0.000 0.911 452 Q HN 0.824 nan 8.270 nan 0.000 0.438 453 c N 0.208 118.796 118.600 -0.019 0.000 2.432 453 c HA -0.081 4.490 4.570 0.001 0.000 0.277 453 c C 2.941 177.065 174.090 0.057 0.000 1.249 453 c CA 1.011 57.359 56.329 0.033 0.000 1.725 453 c CB -0.918 41.627 42.510 0.059 0.000 2.028 453 c HN 0.470 nan 8.230 nan 0.000 0.477 454 S N 0.444 116.191 115.700 0.080 0.000 2.368 454 S HA -0.159 4.311 4.470 0.001 0.000 0.224 454 S C 1.842 176.493 174.600 0.084 0.000 1.029 454 S CA 1.221 59.486 58.200 0.110 0.000 0.988 454 S CB -0.245 63.121 63.200 0.277 0.000 0.838 454 S HN 0.636 nan 8.310 nan 0.000 0.462 455 K N 1.146 121.621 120.400 0.125 0.000 2.009 455 K HA -0.157 4.164 4.320 0.001 0.000 0.210 455 K C 2.488 179.216 176.600 0.213 0.000 1.049 455 K CA 1.246 57.682 56.287 0.248 0.000 0.929 455 K CB -0.260 32.312 32.500 0.120 0.000 0.714 455 K HN 0.276 nan 8.250 nan 0.000 0.440 456 Q N 1.005 120.876 119.800 0.117 0.000 2.061 456 Q HA -0.176 4.164 4.340 0.001 0.000 0.204 456 Q C 2.043 178.110 176.000 0.112 0.000 0.984 456 Q CA 1.999 57.874 55.803 0.121 0.000 0.846 456 Q CB -0.025 28.754 28.738 0.068 0.000 0.902 456 Q HN 0.211 nan 8.270 nan 0.000 0.421 457 S N 0.784 116.520 115.700 0.059 0.000 2.348 457 S HA -0.102 4.369 4.470 0.001 0.000 0.221 457 S C 2.063 176.645 174.600 -0.030 0.000 1.033 457 S CA 1.332 59.540 58.200 0.013 0.000 1.010 457 S CB -0.317 62.891 63.200 0.013 0.000 0.891 457 S HN 0.390 nan 8.310 nan 0.000 0.442 458 I N 0.358 120.886 120.570 -0.070 0.000 2.361 458 I HA -0.209 3.961 4.170 0.001 0.000 0.251 458 I C 2.307 178.294 176.117 -0.217 0.000 1.133 458 I CA 1.275 62.439 61.300 -0.227 0.000 1.413 458 I CB -0.370 37.266 38.000 -0.608 0.000 1.073 458 I HN 0.272 nan 8.210 nan 0.000 0.424 459 Y N 2.227 122.423 120.300 -0.174 0.000 2.114 459 Y HA -0.272 4.279 4.550 0.001 0.000 0.284 459 Y C 2.429 178.200 175.900 -0.214 0.000 1.143 459 Y CA 1.562 59.575 58.100 -0.145 0.000 1.135 459 Y CB -0.326 38.112 38.460 -0.036 0.000 0.980 459 Y HN 0.004 nan 8.280 nan 0.000 0.499 460 K N -0.858 119.403 120.400 -0.232 0.000 2.032 460 K HA -0.157 4.164 4.320 0.001 0.000 0.209 460 K C 1.978 178.398 176.600 -0.300 0.000 1.048 460 K CA 2.113 58.210 56.287 -0.318 0.000 0.927 460 K CB -0.543 31.865 32.500 -0.153 0.000 0.712 460 K HN 0.315 nan 8.250 nan 0.000 0.441 461 T N 2.069 116.489 114.554 -0.223 0.000 2.674 461 T HA -0.125 4.225 4.350 0.001 0.000 0.265 461 T C 1.969 176.491 174.700 -0.297 0.000 1.039 461 T CA 1.049 63.020 62.100 -0.216 0.000 1.150 461 T CB -0.250 68.524 68.868 -0.156 0.000 0.864 461 T HN 0.147 nan 8.240 nan 0.000 0.427 462 I N 0.813 121.191 120.570 -0.321 0.000 2.248 462 I HA -0.226 3.945 4.170 0.001 0.000 0.248 462 I C 2.672 178.535 176.117 -0.423 0.000 1.107 462 I CA 1.491 62.556 61.300 -0.392 0.000 1.373 462 I CB -0.173 37.606 38.000 -0.369 0.000 1.055 462 I HN 0.385 nan 8.210 nan 0.000 0.418 463 E N 0.104 120.067 120.200 -0.396 0.000 2.017 463 E HA -0.214 4.136 4.350 0.001 0.000 0.193 463 E C 2.111 178.545 176.600 -0.276 0.000 0.997 463 E CA 1.833 58.034 56.400 -0.331 0.000 0.804 463 E CB -0.171 29.248 29.700 -0.469 0.000 0.757 463 E HN 0.514 nan 8.360 nan 0.000 0.448 464 S N 0.341 115.877 115.700 -0.273 0.000 2.547 464 S HA -0.011 4.460 4.470 0.001 0.000 0.235 464 S C 1.490 175.949 174.600 -0.235 0.000 0.980 464 S CA 0.661 58.733 58.200 -0.213 0.000 0.941 464 S CB 0.089 63.183 63.200 -0.177 0.000 0.763 464 S HN 0.047 nan 8.310 nan 0.000 0.532 465 K N 0.757 120.950 120.400 -0.346 0.000 2.387 465 K HA 0.442 4.763 4.320 0.001 0.000 0.197 465 K C 2.366 178.592 176.600 -0.625 0.000 1.127 465 K CA 0.853 56.888 56.287 -0.420 0.000 0.950 465 K CB -0.828 31.401 32.500 -0.450 0.000 1.017 465 K HN 0.345 nan 8.250 nan 0.000 0.519 466 A N 2.188 124.502 122.820 -0.843 0.000 1.884 466 A HA -0.246 4.075 4.320 0.001 0.000 0.219 466 A C 2.132 179.566 177.584 -0.250 0.000 1.197 466 A CA 1.673 53.199 52.037 -0.853 0.000 0.637 466 A CB -0.460 18.350 19.000 -0.315 0.000 0.827 466 A HN 0.186 nan 8.150 nan 0.000 0.450 467 Q N -0.726 118.986 119.800 -0.147 0.000 2.181 467 Q HA -0.185 4.155 4.340 0.001 0.000 0.205 467 Q C 1.948 177.923 176.000 -0.042 0.000 0.980 467 Q CA 1.745 57.519 55.803 -0.049 0.000 0.862 467 Q CB -0.355 28.357 28.738 -0.043 0.000 0.905 467 Q HN 0.902 nan 8.270 nan 0.000 0.429 468 E N -0.794 119.353 120.200 -0.087 0.000 2.015 468 E HA -0.137 4.214 4.350 0.001 0.000 0.191 468 E C 1.541 178.141 176.600 0.001 0.000 0.991 468 E CA 1.676 58.045 56.400 -0.051 0.000 0.802 468 E CB 0.197 29.850 29.700 -0.079 0.000 0.759 468 E HN 0.482 nan 8.360 nan 0.000 0.447 469 c N -0.854 117.775 118.600 0.049 0.000 3.785 469 c HA 0.470 5.041 4.570 0.001 0.000 0.312 469 c C 0.179 174.448 174.090 0.298 0.000 1.566 469 c CA -1.017 55.393 56.329 0.136 0.000 1.837 469 c CB -0.915 41.657 42.510 0.104 0.000 2.826 469 c HN 0.027 nan 8.230 nan 0.000 0.667 470 F N 3.284 123.238 119.950 0.006 0.000 2.459 470 F HA 0.505 5.032 4.527 0.001 0.000 0.346 470 F C 0.879 176.699 175.800 0.033 0.000 1.128 470 F CA 0.254 58.278 58.000 0.039 0.000 1.268 470 F CB 0.433 39.495 39.000 0.104 0.000 1.161 470 F HN 0.388 nan 8.300 nan 0.000 0.583 471 Q N 0.099 119.995 119.800 0.159 0.000 2.814 471 Q HA 0.340 4.681 4.340 0.001 0.000 0.283 471 Q C -0.915 175.117 176.000 0.054 0.000 1.071 471 Q CA -1.125 54.728 55.803 0.084 0.000 0.849 471 Q CB 1.837 30.597 28.738 0.037 0.000 1.437 471 Q HN 0.588 nan 8.270 nan 0.000 0.492 472 E N 1.203 121.419 120.200 0.028 0.000 2.283 472 E HA 0.125 4.476 4.350 0.001 0.000 0.278 472 E C -0.728 175.868 176.600 -0.007 0.000 1.027 472 E CA -0.363 56.041 56.400 0.008 0.000 0.843 472 E CB 0.962 30.666 29.700 0.007 0.000 1.062 472 E HN 0.315 nan 8.360 nan 0.000 0.401 473 R N 2.655 123.143 120.500 -0.020 0.000 2.522 473 R HA 0.043 4.384 4.340 0.001 0.000 0.284 473 R C -0.781 175.511 176.300 -0.014 0.000 1.032 473 R CA 0.016 56.102 56.100 -0.022 0.000 1.049 473 R CB 0.506 30.789 30.300 -0.028 0.000 0.956 473 R HN 0.399 nan 8.270 nan 0.000 0.422 474 S N 4.005 119.698 115.700 -0.011 0.000 2.505 474 S HA 0.272 4.742 4.470 0.001 0.000 0.276 474 S C -0.689 173.907 174.600 -0.006 0.000 1.274 474 S CA -0.374 57.822 58.200 -0.007 0.000 1.053 474 S CB 0.623 63.821 63.200 -0.004 0.000 0.919 474 S HN 0.858 nan 8.310 nan 0.000 0.490 475 N N 0.000 118.697 118.700 -0.005 0.000 1.763 475 N HA 0.000 4.741 4.740 0.001 0.000 0.220 475 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 475 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 475 N HN 0.000 nan 8.380 nan 0.000 0.667