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 1t83_1_B DATA FIRST_RESID 232 DATA SEQUENCE PELLGGPSVF LFPPKPKDTL MISRTPEVTc VVVDVSHEDP EVKFNWYVDG DATA SEQUENCE VEVHNAKTKP REEQYNSTYR VVSVLTVLHQ DWLNGKEYKc KVSNKALPAP DATA SEQUENCE IEKTISKAKG QPREPQVYTL PPSREEMTKN QVSLTcLVKG FYPSDIAVEW DATA SEQUENCE ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN VFScSVMHEA DATA SEQUENCE LHNHYTQKSL SL 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 232 P HA 0.000 nan 4.420 nan 0.000 0.216 232 P C 0.000 177.317 177.300 0.028 0.000 1.155 232 P CA 0.000 63.120 63.100 0.033 0.000 0.800 232 P CB 0.000 31.720 31.700 0.034 0.000 0.726 233 E N 0.447 120.661 120.200 0.023 0.000 2.001 233 E HA 0.357 4.707 4.350 -0.001 0.000 0.279 233 E C -0.079 176.532 176.600 0.018 0.000 1.045 233 E CA 0.033 56.445 56.400 0.019 0.000 0.833 233 E CB -0.400 29.310 29.700 0.016 0.000 1.077 233 E HN 0.312 nan 8.360 nan 0.000 0.397 234 L N 5.779 127.012 121.223 0.017 0.000 2.848 234 L HA 0.129 4.469 4.340 -0.001 0.000 0.240 234 L C 1.370 178.244 176.870 0.007 0.000 1.232 234 L CA -0.063 54.785 54.840 0.013 0.000 1.031 234 L CB -0.367 41.699 42.059 0.010 0.000 1.338 234 L HN 0.591 nan 8.230 nan 0.000 0.509 235 L N -2.700 118.527 121.223 0.007 0.000 2.556 235 L HA -0.029 4.311 4.340 -0.001 0.000 0.230 235 L C 1.791 178.660 176.870 -0.002 0.000 1.163 235 L CA 1.202 56.044 54.840 0.003 0.000 0.819 235 L CB -0.966 41.096 42.059 0.004 0.000 0.939 235 L HN 0.269 nan 8.230 nan 0.000 0.452 236 G N -0.360 108.439 108.800 -0.001 0.000 2.838 236 G HA2 0.424 4.384 3.960 -0.001 0.000 0.210 236 G HA3 0.424 4.384 3.960 -0.001 0.000 0.210 236 G C 0.858 175.750 174.900 -0.013 0.000 1.153 236 G CA 0.392 45.487 45.100 -0.007 0.000 0.778 236 G HN 0.795 nan 8.290 nan 0.000 0.539 237 G N 0.322 109.115 108.800 -0.011 0.000 2.760 237 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.246 237 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.246 237 G C -2.398 172.492 174.900 -0.016 0.000 1.359 237 G CA -0.444 44.646 45.100 -0.018 0.000 0.861 237 G HN 0.314 nan 8.290 nan 0.000 0.541 238 P HA 0.362 nan 4.420 nan 0.000 0.270 238 P C -0.231 177.054 177.300 -0.025 0.000 1.221 238 P CA 0.261 63.350 63.100 -0.019 0.000 0.788 238 P CB 0.638 32.312 31.700 -0.042 0.000 0.904 239 S N -0.398 115.302 115.700 0.000 0.000 2.548 239 S HA 0.436 4.906 4.470 -0.001 0.000 0.276 239 S C -0.530 174.046 174.600 -0.040 0.000 1.129 239 S CA -0.629 57.545 58.200 -0.042 0.000 0.931 239 S CB 1.442 64.665 63.200 0.039 0.000 1.068 239 S HN 0.200 nan 8.310 nan 0.000 0.480 240 V N 2.794 122.578 119.914 -0.216 0.000 2.581 240 V HA 0.653 4.773 4.120 -0.001 0.000 0.303 240 V C -1.297 174.532 176.094 -0.442 0.000 1.041 240 V CA -0.632 61.571 62.300 -0.161 0.000 0.907 240 V CB 1.132 32.872 31.823 -0.139 0.000 0.994 240 V HN 0.839 nan 8.190 nan 0.000 0.442 241 F N 3.378 123.276 119.950 -0.087 0.000 2.553 241 F HA 0.525 5.052 4.527 0.000 0.000 0.335 241 F C -0.142 175.405 175.800 -0.420 0.000 1.148 241 F CA -0.307 57.528 58.000 -0.275 0.000 0.963 241 F CB 1.476 40.297 39.000 -0.299 0.000 1.217 241 F HN 0.242 nan 8.300 nan 0.000 0.441 242 L N 3.583 124.645 121.223 -0.267 0.000 2.399 242 L HA 0.562 4.902 4.340 -0.001 0.000 0.266 242 L C -1.182 175.485 176.870 -0.338 0.000 1.114 242 L CA -0.452 54.300 54.840 -0.146 0.000 0.804 242 L CB 1.249 43.301 42.059 -0.012 0.000 1.146 242 L HN 0.456 nan 8.230 nan 0.000 0.451 243 F N 2.697 122.739 119.950 0.154 0.000 2.578 243 F HA 0.512 5.039 4.527 0.000 0.000 0.311 243 F C -2.060 173.757 175.800 0.028 0.000 1.094 243 F CA -1.792 56.263 58.000 0.091 0.000 0.923 243 F CB 1.690 40.720 39.000 0.050 0.000 1.230 243 F HN 0.297 nan 8.300 nan 0.000 0.450 244 P HA 0.304 nan 4.420 nan 0.000 0.279 244 P C -2.716 174.409 177.300 -0.291 0.000 1.276 244 P CA -1.418 61.627 63.100 -0.092 0.000 0.801 244 P CB 0.767 32.538 31.700 0.119 0.000 1.127 245 P HA 0.180 nan 4.420 nan 0.000 0.293 245 P C -0.506 176.576 177.300 -0.362 0.000 1.298 245 P CA -0.002 62.770 63.100 -0.546 0.000 0.757 245 P CB 0.495 31.711 31.700 -0.806 0.000 1.262 246 K N -0.314 119.914 120.400 -0.287 0.000 2.156 246 K HA 0.320 4.639 4.320 -0.001 0.000 0.254 246 K C -1.894 174.604 176.600 -0.171 0.000 0.950 246 K CA -2.115 54.061 56.287 -0.184 0.000 0.849 246 K CB 0.501 32.917 32.500 -0.141 0.000 1.100 246 K HN 0.119 nan 8.250 nan 0.000 0.434 247 P HA -0.196 nan 4.420 nan 0.000 0.215 247 P C 1.180 178.426 177.300 -0.090 0.000 1.163 247 P CA 1.556 64.589 63.100 -0.111 0.000 0.894 247 P CB 0.311 31.945 31.700 -0.110 0.000 0.791 248 K N -0.703 119.657 120.400 -0.066 0.000 2.074 248 K HA -0.204 4.116 4.320 -0.001 0.000 0.209 248 K C 1.663 178.248 176.600 -0.026 0.000 1.048 248 K CA 1.868 58.136 56.287 -0.032 0.000 0.926 248 K CB -0.428 32.060 32.500 -0.020 0.000 0.713 248 K HN 0.079 nan 8.250 nan 0.000 0.444 249 D N -0.500 119.859 120.400 -0.068 0.000 2.077 249 D HA -0.140 4.500 4.640 -0.001 0.000 0.196 249 D C 1.957 178.243 176.300 -0.023 0.000 0.986 249 D CA 2.110 56.069 54.000 -0.069 0.000 0.829 249 D CB -0.795 39.907 40.800 -0.164 0.000 0.983 249 D HN 0.394 nan 8.370 nan 0.000 0.453 250 T N -0.594 113.893 114.554 -0.110 0.000 2.897 250 T HA -0.096 4.254 4.350 -0.001 0.000 0.271 250 T C 2.195 176.968 174.700 0.122 0.000 1.084 250 T CA 0.745 62.816 62.100 -0.048 0.000 1.123 250 T CB -0.397 68.393 68.868 -0.130 0.000 0.865 250 T HN 0.109 nan 8.240 nan 0.000 0.496 251 L N -0.947 120.306 121.223 0.050 0.000 2.307 251 L HA 0.298 4.637 4.340 -0.001 0.000 0.211 251 L C 0.688 177.694 176.870 0.227 0.000 1.099 251 L CA 0.261 55.121 54.840 0.032 0.000 0.816 251 L CB -0.064 41.956 42.059 -0.065 0.000 0.952 251 L HN 0.270 nan 8.230 nan 0.000 0.455 252 M N 0.415 120.106 119.600 0.152 0.000 2.167 252 M HA 0.171 4.651 4.480 -0.001 0.000 0.333 252 M C 0.917 177.219 176.300 0.003 0.000 1.030 252 M CA -0.804 54.543 55.300 0.078 0.000 0.963 252 M CB 1.239 33.856 32.600 0.030 0.000 1.589 252 M HN -0.010 nan 8.290 nan 0.000 0.431 253 I N 0.759 121.209 120.570 -0.200 0.000 2.423 253 I HA -0.142 4.028 4.170 -0.001 0.000 0.254 253 I C 1.405 177.403 176.117 -0.198 0.000 1.151 253 I CA 1.794 62.773 61.300 -0.536 0.000 1.421 253 I CB -0.561 37.211 38.000 -0.379 0.000 1.079 253 I HN 0.591 nan 8.210 nan 0.000 0.431 254 S N 0.668 116.326 115.700 -0.071 0.000 2.603 254 S HA 0.126 4.596 4.470 -0.001 0.000 0.229 254 S C 0.855 175.473 174.600 0.029 0.000 0.972 254 S CA 0.259 58.447 58.200 -0.021 0.000 0.935 254 S CB -0.477 62.703 63.200 -0.033 0.000 0.769 254 S HN 0.500 nan 8.310 nan 0.000 0.536 255 R N 0.607 121.167 120.500 0.101 0.000 2.856 255 R HA 0.448 4.788 4.340 -0.001 0.000 0.258 255 R C -0.766 175.607 176.300 0.122 0.000 1.066 255 R CA -0.465 55.687 56.100 0.088 0.000 1.045 255 R CB 0.816 31.146 30.300 0.050 0.000 1.178 255 R HN -0.068 nan 8.270 nan 0.000 0.499 256 T N 3.825 118.368 114.554 -0.019 0.000 2.929 256 T HA 0.239 4.589 4.350 -0.001 0.000 0.331 256 T C -2.317 172.252 174.700 -0.218 0.000 1.120 256 T CA -1.383 60.648 62.100 -0.114 0.000 0.973 256 T CB 1.010 69.818 68.868 -0.100 0.000 1.036 256 T HN 0.330 nan 8.240 nan 0.000 0.502 257 P HA 0.280 nan 4.420 nan 0.000 0.276 257 P C -0.773 176.286 177.300 -0.402 0.000 1.243 257 P CA -0.401 62.451 63.100 -0.413 0.000 0.768 257 P CB 0.702 32.079 31.700 -0.538 0.000 0.856 258 E N 2.089 122.062 120.200 -0.379 0.000 2.288 258 E HA 0.612 4.962 4.350 -0.001 0.000 0.268 258 E C -1.206 175.171 176.600 -0.371 0.000 0.885 258 E CA -1.242 54.943 56.400 -0.358 0.000 0.767 258 E CB 1.619 31.159 29.700 -0.266 0.000 1.220 258 E HN 0.028 nan 8.360 nan 0.000 0.427 259 V N 1.810 121.500 119.914 -0.373 0.000 2.555 259 V HA 0.706 4.826 4.120 -0.001 0.000 0.302 259 V C -0.630 175.428 176.094 -0.061 0.000 1.038 259 V CA -0.351 61.813 62.300 -0.227 0.000 0.887 259 V CB 1.988 33.658 31.823 -0.255 0.000 0.991 259 V HN 0.952 nan 8.190 nan 0.000 0.434 260 T N 0.794 115.461 114.554 0.187 0.000 2.879 260 T HA 0.392 4.741 4.350 -0.001 0.000 0.290 260 T C -0.723 174.258 174.700 0.467 0.000 0.993 260 T CA -0.546 61.728 62.100 0.289 0.000 0.975 260 T CB 1.066 70.026 68.868 0.153 0.000 0.981 260 T HN 0.644 nan 8.240 nan 0.000 0.439 261 c N 4.003 122.893 118.600 0.483 0.000 2.285 261 c HA 0.725 5.295 4.570 -0.001 0.000 0.335 261 c C -0.000 174.316 174.090 0.378 0.000 1.267 261 c CA -0.145 56.394 56.329 0.350 0.000 1.762 261 c CB -0.938 41.699 42.510 0.211 0.000 2.365 261 c HN 0.837 nan 8.230 nan 0.000 0.527 262 V N 7.486 127.620 119.914 0.368 0.000 2.384 262 V HA 0.464 4.583 4.120 -0.001 0.000 0.287 262 V C -0.242 176.050 176.094 0.329 0.000 1.020 262 V CA -0.351 62.178 62.300 0.382 0.000 0.850 262 V CB 1.569 33.669 31.823 0.461 0.000 0.987 262 V HN 0.706 nan 8.190 nan 0.000 0.436 263 V N 5.818 125.909 119.914 0.295 0.000 2.384 263 V HA 0.720 4.840 4.120 -0.001 0.000 0.287 263 V C -0.075 176.123 176.094 0.174 0.000 1.020 263 V CA -0.647 61.760 62.300 0.179 0.000 0.850 263 V CB 1.441 33.300 31.823 0.060 0.000 0.987 263 V HN 0.726 nan 8.190 nan 0.000 0.436 264 V N 0.157 120.173 119.914 0.170 0.000 3.074 264 V HA 0.818 4.938 4.120 -0.001 0.000 0.314 264 V C 0.041 176.193 176.094 0.096 0.000 1.117 264 V CA -0.671 61.715 62.300 0.144 0.000 1.014 264 V CB 1.828 33.749 31.823 0.164 0.000 1.057 264 V HN 0.734 nan 8.190 nan 0.000 0.438 265 D N -0.623 119.817 120.400 0.067 0.000 3.070 265 D HA -0.137 4.503 4.640 -0.001 0.000 0.210 265 D C 0.109 176.405 176.300 -0.008 0.000 1.103 265 D CA 1.099 55.115 54.000 0.026 0.000 0.980 265 D CB -1.474 39.348 40.800 0.037 0.000 1.100 265 D HN 0.738 nan 8.370 nan 0.000 0.423 266 V N 1.213 121.135 119.914 0.013 0.000 2.493 266 V HA 0.100 4.219 4.120 -0.001 0.000 0.292 266 V C 1.402 177.452 176.094 -0.073 0.000 1.016 266 V CA 0.282 62.588 62.300 0.008 0.000 1.097 266 V CB 1.223 33.091 31.823 0.076 0.000 0.947 266 V HN 0.121 nan 8.190 nan 0.000 0.479 267 S N 3.844 119.488 115.700 -0.092 0.000 2.641 267 S HA 0.117 4.586 4.470 -0.001 0.000 0.251 267 S C 1.080 175.526 174.600 -0.257 0.000 1.332 267 S CA -0.302 57.781 58.200 -0.195 0.000 0.968 267 S CB 0.161 63.326 63.200 -0.057 0.000 0.987 267 S HN 0.857 nan 8.310 nan 0.000 0.587 268 H N -0.207 118.880 119.070 0.030 0.000 2.750 268 H HA 0.204 4.759 4.556 -0.001 0.000 0.263 268 H C 1.032 176.405 175.328 0.076 0.000 0.964 268 H CA 0.352 56.420 56.048 0.033 0.000 1.205 268 H CB 0.340 30.048 29.762 -0.090 0.000 1.454 268 H HN 0.492 nan 8.280 nan 0.000 0.503 269 E N 0.529 120.809 120.200 0.134 0.000 2.166 269 E HA 0.006 4.356 4.350 -0.001 0.000 0.192 269 E C 0.055 176.697 176.600 0.070 0.000 0.967 269 E CA 0.579 57.034 56.400 0.092 0.000 0.840 269 E CB 0.564 30.302 29.700 0.063 0.000 0.795 269 E HN 0.192 nan 8.360 nan 0.000 0.470 270 D N 0.799 121.231 120.400 0.054 0.000 2.634 270 D HA 0.096 4.736 4.640 -0.001 0.000 0.318 270 D C -1.902 174.422 176.300 0.040 0.000 1.226 270 D CA -1.114 52.907 54.000 0.034 0.000 0.899 270 D CB 1.307 42.113 40.800 0.011 0.000 1.025 270 D HN 0.096 nan 8.370 nan 0.000 0.501 271 P HA -0.036 nan 4.420 nan 0.000 0.217 271 P C 0.244 177.548 177.300 0.005 0.000 1.153 271 P CA 0.339 63.500 63.100 0.101 0.000 0.843 271 P CB 0.906 32.731 31.700 0.209 0.000 0.794 272 E N 0.437 120.636 120.200 -0.001 0.000 2.529 272 E HA 0.186 4.536 4.350 -0.001 0.000 0.259 272 E C -0.356 176.217 176.600 -0.046 0.000 0.966 272 E CA 0.253 56.640 56.400 -0.022 0.000 0.937 272 E CB 0.655 30.351 29.700 -0.007 0.000 0.923 272 E HN -0.026 nan 8.360 nan 0.000 0.468 273 V N 3.342 123.218 119.914 -0.063 0.000 2.789 273 V HA 0.315 4.434 4.120 -0.001 0.000 0.311 273 V C -0.322 175.681 176.094 -0.152 0.000 1.073 273 V CA -0.837 61.371 62.300 -0.154 0.000 0.921 273 V CB 2.089 33.771 31.823 -0.235 0.000 1.009 273 V HN 0.566 nan 8.190 nan 0.000 0.426 274 K N 3.471 123.737 120.400 -0.224 0.000 2.413 274 K HA 0.650 4.969 4.320 -0.001 0.000 0.257 274 K C -1.511 174.957 176.600 -0.219 0.000 0.946 274 K CA -0.403 55.814 56.287 -0.117 0.000 0.823 274 K CB 1.128 33.601 32.500 -0.044 0.000 1.109 274 K HN 0.404 nan 8.250 nan 0.000 0.427 275 F N 1.527 121.471 119.950 -0.010 0.000 2.410 275 F HA 0.471 4.998 4.527 -0.001 0.000 0.324 275 F C 0.523 176.278 175.800 -0.076 0.000 1.093 275 F CA -0.574 57.390 58.000 -0.059 0.000 1.028 275 F CB 1.195 40.199 39.000 0.007 0.000 1.309 275 F HN 0.451 nan 8.300 nan 0.000 0.499 276 N N 0.622 119.338 118.700 0.027 0.000 2.578 276 N HA 0.106 4.845 4.740 -0.001 0.000 0.282 276 N C -2.110 173.229 175.510 -0.284 0.000 1.119 276 N CA -0.472 52.521 53.050 -0.094 0.000 0.948 276 N CB 1.593 40.117 38.487 0.062 0.000 1.546 276 N HN 0.507 nan 8.380 nan 0.000 0.525 277 W N 1.805 122.839 121.300 -0.443 0.000 2.627 277 W HA 0.552 5.211 4.660 -0.001 0.000 0.339 277 W C -0.614 175.460 176.519 -0.743 0.000 1.058 277 W CA -0.345 56.794 57.345 -0.344 0.000 1.223 277 W CB 1.079 30.455 29.460 -0.140 0.000 1.389 277 W HN 0.345 nan 8.180 nan 0.000 0.541 278 Y N 1.094 121.577 120.300 0.306 0.000 2.433 278 Y HA 0.532 5.081 4.550 -0.001 0.000 0.337 278 Y C -0.566 175.426 175.900 0.153 0.000 1.026 278 Y CA -1.449 56.753 58.100 0.170 0.000 1.037 278 Y CB 1.222 39.728 38.460 0.076 0.000 1.245 278 Y HN -0.031 nan 8.280 nan 0.000 0.443 279 V N 3.003 123.029 119.914 0.187 0.000 2.370 279 V HA 0.251 4.371 4.120 -0.001 0.000 0.283 279 V C -0.554 175.521 176.094 -0.032 0.000 1.023 279 V CA -0.939 61.335 62.300 -0.043 0.000 0.857 279 V CB 1.198 33.008 31.823 -0.021 0.000 0.985 279 V HN 0.858 nan 8.190 nan 0.000 0.443 280 D N 4.890 125.226 120.400 -0.107 0.000 2.802 280 D HA -0.185 4.455 4.640 -0.001 0.000 0.229 280 D C 1.327 177.636 176.300 0.016 0.000 1.203 280 D CA 1.813 55.781 54.000 -0.053 0.000 0.712 280 D CB -0.904 39.860 40.800 -0.061 0.000 0.973 280 D HN 1.235 nan 8.370 nan 0.000 0.407 281 G N -1.544 107.285 108.800 0.049 0.000 3.163 281 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.227 281 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.227 281 G C 0.588 175.602 174.900 0.190 0.000 1.300 281 G CA 0.926 46.063 45.100 0.061 0.000 0.867 281 G HN 1.302 nan 8.290 nan 0.000 0.533 282 V N 0.648 120.655 119.914 0.156 0.000 2.617 282 V HA 0.475 4.595 4.120 -0.001 0.000 0.304 282 V C 0.558 176.795 176.094 0.237 0.000 1.040 282 V CA 0.445 62.850 62.300 0.176 0.000 1.149 282 V CB 1.053 32.940 31.823 0.107 0.000 0.914 282 V HN 0.764 nan 8.190 nan 0.000 0.487 283 E N 4.190 124.530 120.200 0.234 0.000 2.316 283 E HA 0.446 4.796 4.350 -0.001 0.000 0.275 283 E C -0.696 175.903 176.600 -0.001 0.000 1.029 283 E CA -0.595 55.799 56.400 -0.010 0.000 0.871 283 E CB 1.396 31.053 29.700 -0.072 0.000 1.022 283 E HN 0.687 nan 8.360 nan 0.000 0.418 284 V N 4.895 124.763 119.914 -0.077 0.000 2.612 284 V HA 0.158 4.278 4.120 -0.001 0.000 0.301 284 V C 0.537 176.580 176.094 -0.086 0.000 1.046 284 V CA -0.586 61.717 62.300 0.004 0.000 0.946 284 V CB 1.545 33.387 31.823 0.032 0.000 1.003 284 V HN 0.832 nan 8.190 nan 0.000 0.459 285 H N 2.921 121.981 119.070 -0.017 0.000 2.784 285 H HA 0.169 4.725 4.556 -0.001 0.000 0.273 285 H C 0.392 175.699 175.328 -0.035 0.000 1.112 285 H CA 0.012 56.053 56.048 -0.012 0.000 1.162 285 H CB 0.628 30.388 29.762 -0.003 0.000 1.586 285 H HN 0.708 nan 8.280 nan 0.000 0.548 286 N N 0.968 119.671 118.700 0.006 0.000 2.455 286 N HA 0.179 4.919 4.740 -0.001 0.000 0.258 286 N C 0.206 175.617 175.510 -0.166 0.000 1.158 286 N CA -0.079 52.936 53.050 -0.058 0.000 0.893 286 N CB 0.774 39.226 38.487 -0.059 0.000 1.173 286 N HN 0.051 nan 8.380 nan 0.000 0.503 287 A N 0.693 123.399 122.820 -0.189 0.000 2.282 287 A HA 0.631 4.951 4.320 -0.001 0.000 0.319 287 A C 0.067 177.549 177.584 -0.170 0.000 1.121 287 A CA -0.489 51.366 52.037 -0.304 0.000 0.836 287 A CB 1.469 20.228 19.000 -0.402 0.000 1.146 287 A HN 0.194 nan 8.150 nan 0.000 0.494 288 K N -0.127 120.154 120.400 -0.198 0.000 2.435 288 K HA 0.673 4.993 4.320 -0.001 0.000 0.251 288 K C -0.821 175.686 176.600 -0.155 0.000 0.954 288 K CA -0.494 55.713 56.287 -0.133 0.000 0.820 288 K CB 2.448 34.879 32.500 -0.116 0.000 1.292 288 K HN 0.931 nan 8.250 nan 0.000 0.436 289 T N -1.157 113.337 114.554 -0.101 0.000 2.804 289 T HA 0.671 5.021 4.350 -0.001 0.000 0.290 289 T C -1.514 173.170 174.700 -0.026 0.000 1.099 289 T CA -0.986 61.060 62.100 -0.090 0.000 1.011 289 T CB 1.944 70.784 68.868 -0.046 0.000 1.291 289 T HN 0.569 nan 8.240 nan 0.000 0.523 290 K N -0.394 120.009 120.400 0.006 0.000 2.609 290 K HA 0.343 4.662 4.320 -0.001 0.000 0.261 290 K C -3.642 172.973 176.600 0.025 0.000 0.945 290 K CA -1.219 55.074 56.287 0.009 0.000 0.898 290 K CB 1.031 33.529 32.500 -0.004 0.000 1.349 290 K HN 0.593 nan 8.250 nan 0.000 0.420 291 P HA 0.496 nan 4.420 nan 0.000 0.284 291 P C -1.076 176.233 177.300 0.014 0.000 1.258 291 P CA -0.557 62.527 63.100 -0.028 0.000 0.824 291 P CB 1.164 32.772 31.700 -0.153 0.000 1.038 292 R N -0.196 120.347 120.500 0.073 0.000 2.692 292 R HA 0.590 4.929 4.340 -0.001 0.000 0.269 292 R C -1.125 175.346 176.300 0.285 0.000 1.030 292 R CA -0.964 55.223 56.100 0.146 0.000 0.882 292 R CB 1.736 32.098 30.300 0.104 0.000 1.250 292 R HN 0.469 nan 8.270 nan 0.000 0.465 293 E N 1.174 121.543 120.200 0.281 0.000 2.277 293 E HA 0.316 4.665 4.350 -0.001 0.000 0.266 293 E C -1.210 175.479 176.600 0.148 0.000 0.901 293 E CA -0.683 55.878 56.400 0.267 0.000 0.782 293 E CB 2.390 32.227 29.700 0.228 0.000 1.228 293 E HN 0.577 nan 8.360 nan 0.000 0.424 294 E N 1.916 122.189 120.200 0.121 0.000 2.199 294 E HA 0.065 4.415 4.350 -0.001 0.000 0.269 294 E C 0.445 177.098 176.600 0.088 0.000 0.899 294 E CA -0.345 56.120 56.400 0.108 0.000 0.772 294 E CB 1.937 31.709 29.700 0.121 0.000 1.155 294 E HN 0.579 nan 8.360 nan 0.000 0.408 295 Q N 2.388 122.230 119.800 0.071 0.000 1.857 295 Q HA -0.270 4.070 4.340 -0.001 0.000 0.237 295 Q C 1.192 177.190 176.000 -0.004 0.000 1.004 295 Q CA 1.627 57.422 55.803 -0.014 0.000 0.881 295 Q CB -0.707 27.964 28.738 -0.113 0.000 0.946 295 Q HN 0.653 nan 8.270 nan 0.000 0.421 296 Y N 2.604 122.910 120.300 0.010 0.000 2.221 296 Y HA -0.269 4.280 4.550 -0.002 0.000 0.280 296 Y C 2.015 177.923 175.900 0.013 0.000 1.225 296 Y CA 1.791 59.897 58.100 0.009 0.000 1.191 296 Y CB -0.429 38.037 38.460 0.009 0.000 0.964 296 Y HN 0.638 nan 8.280 nan 0.000 0.530 297 N N -1.767 117.032 118.700 0.165 0.000 2.159 297 N HA 0.018 4.757 4.740 -0.001 0.000 0.217 297 N C 0.063 175.627 175.510 0.089 0.000 1.223 297 N CA 0.762 53.878 53.050 0.110 0.000 0.896 297 N CB 0.201 38.749 38.487 0.101 0.000 1.064 297 N HN 0.028 nan 8.380 nan 0.000 0.518 298 S N 0.261 116.010 115.700 0.081 0.000 3.275 298 S HA -0.162 4.307 4.470 -0.001 0.000 0.385 298 S C -0.232 174.521 174.600 0.254 0.000 0.887 298 S CA 0.944 59.205 58.200 0.102 0.000 1.346 298 S CB -1.959 61.260 63.200 0.031 0.000 0.955 298 S HN 0.921 nan 8.310 nan 0.000 0.587 299 T N 1.639 116.259 114.554 0.110 0.000 2.792 299 T HA 0.671 5.020 4.350 -0.001 0.000 0.303 299 T C -0.904 173.754 174.700 -0.071 0.000 1.310 299 T CA -0.849 61.183 62.100 -0.114 0.000 1.007 299 T CB 0.891 69.737 68.868 -0.036 0.000 1.335 299 T HN 0.264 nan 8.240 nan 0.000 0.504 300 Y N 0.570 120.807 120.300 -0.106 0.000 2.376 300 Y HA 0.697 5.247 4.550 -0.001 0.000 0.325 300 Y C 0.922 176.835 175.900 0.022 0.000 1.199 300 Y CA -1.318 56.779 58.100 -0.005 0.000 1.206 300 Y CB 1.347 39.793 38.460 -0.024 0.000 1.229 300 Y HN 0.719 nan 8.280 nan 0.000 0.480 301 R N 2.318 122.969 120.500 0.251 0.000 2.407 301 R HA 0.574 4.914 4.340 -0.001 0.000 0.298 301 R C -2.218 174.180 176.300 0.163 0.000 1.166 301 R CA -0.357 55.849 56.100 0.176 0.000 1.006 301 R CB 0.366 30.755 30.300 0.149 0.000 1.145 301 R HN 0.533 nan 8.270 nan 0.000 0.538 302 V N 4.308 124.327 119.914 0.174 0.000 2.481 302 V HA 0.481 4.601 4.120 -0.001 0.000 0.286 302 V C 0.031 176.317 176.094 0.320 0.000 1.042 302 V CA -0.638 61.789 62.300 0.213 0.000 0.928 302 V CB 1.622 33.573 31.823 0.213 0.000 0.986 302 V HN 0.398 nan 8.190 nan 0.000 0.462 303 V N 2.720 122.788 119.914 0.258 0.000 2.876 303 V HA 0.669 4.788 4.120 -0.001 0.000 0.312 303 V C -0.273 175.776 176.094 -0.075 0.000 1.085 303 V CA -0.365 62.044 62.300 0.181 0.000 0.945 303 V CB 2.356 34.245 31.823 0.109 0.000 1.017 303 V HN 0.889 nan 8.190 nan 0.000 0.428 304 S N 1.820 117.371 115.700 -0.248 0.000 2.536 304 S HA 0.832 5.302 4.470 -0.001 0.000 0.287 304 S C -1.322 173.217 174.600 -0.101 0.000 1.101 304 S CA -0.437 57.485 58.200 -0.463 0.000 0.950 304 S CB 1.759 64.209 63.200 -1.250 0.000 1.056 304 S HN 0.521 nan 8.310 nan 0.000 0.481 305 V N 4.997 124.799 119.914 -0.186 0.000 2.443 305 V HA 0.538 4.658 4.120 -0.001 0.000 0.293 305 V C -0.784 175.049 176.094 -0.435 0.000 1.021 305 V CA -0.720 61.441 62.300 -0.231 0.000 0.848 305 V CB 1.216 32.934 31.823 -0.174 0.000 0.998 305 V HN 0.765 nan 8.190 nan 0.000 0.424 306 L N 4.699 125.495 121.223 -0.711 0.000 2.307 306 L HA 0.706 5.045 4.340 -0.001 0.000 0.284 306 L C 0.422 176.954 176.870 -0.564 0.000 1.023 306 L CA 0.617 54.939 54.840 -0.864 0.000 0.810 306 L CB 1.934 43.014 42.059 -1.632 0.000 1.231 306 L HN 0.691 nan 8.230 nan 0.000 0.423 307 T N 4.025 118.339 114.554 -0.399 0.000 2.897 307 T HA 0.491 4.841 4.350 -0.001 0.000 0.294 307 T C -0.310 174.217 174.700 -0.289 0.000 1.004 307 T CA -0.242 61.672 62.100 -0.309 0.000 1.106 307 T CB 1.153 69.892 68.868 -0.215 0.000 0.949 307 T HN 0.408 nan 8.240 nan 0.000 0.520 308 V N 3.728 123.455 119.914 -0.312 0.000 2.628 308 V HA 0.407 4.527 4.120 -0.001 0.000 0.306 308 V C -0.417 175.567 176.094 -0.183 0.000 1.045 308 V CA -0.956 61.191 62.300 -0.255 0.000 0.905 308 V CB 1.815 33.370 31.823 -0.446 0.000 0.997 308 V HN 0.637 nan 8.190 nan 0.000 0.436 309 L N 4.264 125.480 121.223 -0.012 0.000 2.319 309 L HA 0.369 4.709 4.340 -0.001 0.000 0.280 309 L C 1.279 178.199 176.870 0.083 0.000 1.099 309 L CA 0.174 55.041 54.840 0.045 0.000 0.828 309 L CB 0.354 42.490 42.059 0.127 0.000 1.150 309 L HN 0.661 nan 8.230 nan 0.000 0.442 310 H N 0.823 119.941 119.070 0.081 0.000 2.330 310 H HA -0.303 4.253 4.556 -0.001 0.000 0.290 310 H C 1.609 177.047 175.328 0.183 0.000 1.111 310 H CA 2.441 58.557 56.048 0.114 0.000 1.226 310 H CB -0.200 29.619 29.762 0.095 0.000 1.355 310 H HN 0.678 nan 8.280 nan 0.000 0.485 311 Q N 0.490 120.464 119.800 0.290 0.000 1.942 311 Q HA -0.137 4.203 4.340 -0.001 0.000 0.203 311 Q C 1.928 178.063 176.000 0.224 0.000 0.987 311 Q CA 1.583 57.519 55.803 0.222 0.000 0.844 311 Q CB -0.347 28.490 28.738 0.165 0.000 0.911 311 Q HN 0.408 nan 8.270 nan 0.000 0.423 312 D N -0.313 120.224 120.400 0.228 0.000 2.244 312 D HA -0.224 4.416 4.640 -0.001 0.000 0.197 312 D C 1.188 177.709 176.300 0.367 0.000 1.006 312 D CA 1.058 55.215 54.000 0.261 0.000 0.888 312 D CB -0.362 40.627 40.800 0.316 0.000 0.912 312 D HN 0.450 nan 8.370 nan 0.000 0.452 313 W N 0.641 122.063 121.300 0.203 0.000 2.444 313 W HA -0.025 4.635 4.660 -0.000 0.000 0.308 313 W C 1.333 177.930 176.519 0.130 0.000 1.183 313 W CA 0.422 57.889 57.345 0.203 0.000 1.340 313 W CB -0.197 29.297 29.460 0.056 0.000 1.138 313 W HN -0.070 nan 8.180 nan 0.000 0.510 314 L N 1.846 123.169 121.223 0.167 0.000 2.650 314 L HA -0.056 4.283 4.340 -0.001 0.000 0.235 314 L C 0.880 177.757 176.870 0.011 0.000 1.149 314 L CA 0.369 55.233 54.840 0.039 0.000 0.887 314 L CB -0.736 41.410 42.059 0.146 0.000 1.021 314 L HN 0.016 nan 8.230 nan 0.000 0.441 315 N N -0.644 118.060 118.700 0.008 0.000 2.171 315 N HA 0.162 4.902 4.740 -0.001 0.000 0.212 315 N C 1.229 176.713 175.510 -0.043 0.000 1.184 315 N CA 0.918 53.972 53.050 0.007 0.000 0.888 315 N CB 1.833 40.346 38.487 0.043 0.000 1.038 315 N HN 0.340 nan 8.380 nan 0.000 0.517 316 G N 1.759 110.492 108.800 -0.112 0.000 3.597 316 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.202 316 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.202 316 G C -0.567 174.244 174.900 -0.148 0.000 1.702 316 G CA -0.367 44.643 45.100 -0.150 0.000 1.354 316 G HN 0.197 nan 8.290 nan 0.000 0.609 317 K N 2.402 122.737 120.400 -0.108 0.000 4.597 317 K HA -0.163 4.156 4.320 -0.001 0.000 0.315 317 K C 0.409 176.801 176.600 -0.347 0.000 0.687 317 K CA 1.113 57.289 56.287 -0.186 0.000 0.807 317 K CB -0.288 32.122 32.500 -0.151 0.000 2.012 317 K HN 0.761 nan 8.250 nan 0.000 0.351 318 E N 2.475 122.528 120.200 -0.245 0.000 2.384 318 E HA 0.005 4.355 4.350 -0.001 0.000 0.266 318 E C -0.967 175.464 176.600 -0.281 0.000 1.012 318 E CA -0.190 56.115 56.400 -0.158 0.000 0.901 318 E CB 0.452 30.114 29.700 -0.064 0.000 0.967 318 E HN 0.222 nan 8.360 nan 0.000 0.435 319 Y N 3.183 123.612 120.300 0.214 0.000 2.331 319 Y HA 0.299 4.849 4.550 -0.000 0.000 0.338 319 Y C 0.269 176.326 175.900 0.263 0.000 0.992 319 Y CA -0.585 57.700 58.100 0.309 0.000 1.121 319 Y CB 1.494 40.211 38.460 0.427 0.000 1.184 319 Y HN 0.375 nan 8.280 nan 0.000 0.469 320 K N 2.725 123.343 120.400 0.363 0.000 2.292 320 K HA 0.649 4.969 4.320 -0.001 0.000 0.257 320 K C -1.618 175.029 176.600 0.080 0.000 0.940 320 K CA -0.615 55.797 56.287 0.208 0.000 0.811 320 K CB 1.276 33.879 32.500 0.171 0.000 1.120 320 K HN 0.801 nan 8.250 nan 0.000 0.428 321 c N 5.193 123.684 118.600 -0.182 0.000 2.293 321 c HA 0.459 5.028 4.570 -0.001 0.000 0.323 321 c C -0.838 173.104 174.090 -0.247 0.000 1.240 321 c CA -0.723 55.283 56.329 -0.539 0.000 1.497 321 c CB -0.224 41.785 42.510 -0.834 0.000 2.171 321 c HN 0.949 nan 8.230 nan 0.000 0.465 322 K N 5.549 125.865 120.400 -0.141 0.000 2.281 322 K HA 0.636 4.956 4.320 -0.001 0.000 0.272 322 K C -1.053 175.469 176.600 -0.129 0.000 1.048 322 K CA -0.366 55.881 56.287 -0.065 0.000 0.898 322 K CB 0.955 33.503 32.500 0.081 0.000 1.128 322 K HN 0.622 nan 8.250 nan 0.000 0.460 323 V N 3.428 123.233 119.914 -0.181 0.000 2.394 323 V HA 0.290 4.410 4.120 -0.001 0.000 0.282 323 V C -0.474 175.489 176.094 -0.218 0.000 1.031 323 V CA -0.675 61.449 62.300 -0.294 0.000 0.881 323 V CB 1.559 33.185 31.823 -0.329 0.000 0.982 323 V HN 0.794 nan 8.190 nan 0.000 0.451 324 S N 5.333 120.897 115.700 -0.226 0.000 2.478 324 S HA 0.580 5.049 4.470 -0.001 0.000 0.312 324 S C -0.445 174.068 174.600 -0.145 0.000 1.094 324 S CA -0.738 57.376 58.200 -0.144 0.000 1.081 324 S CB 0.947 64.092 63.200 -0.093 0.000 1.007 324 S HN 0.853 nan 8.310 nan 0.000 0.475 325 N N 1.347 119.984 118.700 -0.106 0.000 2.431 325 N HA 0.113 4.853 4.740 -0.001 0.000 0.275 325 N C 0.311 175.788 175.510 -0.055 0.000 1.091 325 N CA -0.540 52.459 53.050 -0.085 0.000 0.922 325 N CB 0.976 39.404 38.487 -0.098 0.000 1.666 325 N HN 0.208 nan 8.380 nan 0.000 0.484 326 K N 1.439 121.817 120.400 -0.038 0.000 2.097 326 K HA -0.218 4.102 4.320 -0.001 0.000 0.214 326 K C 1.668 178.254 176.600 -0.024 0.000 1.052 326 K CA 2.027 58.300 56.287 -0.024 0.000 0.932 326 K CB -0.799 31.694 32.500 -0.012 0.000 0.716 326 K HN 0.680 nan 8.250 nan 0.000 0.455 327 A N 0.787 123.592 122.820 -0.025 0.000 2.139 327 A HA -0.112 4.207 4.320 -0.001 0.000 0.221 327 A C 0.867 178.434 177.584 -0.028 0.000 1.159 327 A CA 0.977 53.000 52.037 -0.023 0.000 0.662 327 A CB -0.276 18.709 19.000 -0.024 0.000 0.796 327 A HN 0.113 nan 8.150 nan 0.000 0.463 328 L N -1.505 119.696 121.223 -0.037 0.000 2.334 328 L HA 0.419 4.759 4.340 -0.001 0.000 0.275 328 L C -1.340 175.509 176.870 -0.035 0.000 1.036 328 L CA -1.592 53.224 54.840 -0.040 0.000 0.807 328 L CB 0.861 42.888 42.059 -0.054 0.000 1.231 328 L HN -0.087 nan 8.230 nan 0.000 0.438 329 P HA 0.004 nan 4.420 nan 0.000 0.217 329 P C -0.483 176.798 177.300 -0.032 0.000 1.150 329 P CA 0.980 64.062 63.100 -0.029 0.000 0.832 329 P CB 0.350 32.033 31.700 -0.028 0.000 0.787 330 A N -1.990 120.806 122.820 -0.040 0.000 2.593 330 A HA 0.632 4.952 4.320 -0.001 0.000 0.290 330 A C -2.845 174.705 177.584 -0.057 0.000 1.126 330 A CA -1.494 50.516 52.037 -0.044 0.000 0.695 330 A CB 0.369 19.343 19.000 -0.043 0.000 1.290 330 A HN -0.191 nan 8.150 nan 0.000 0.414 331 P HA 0.407 nan 4.420 nan 0.000 0.272 331 P C -0.774 176.474 177.300 -0.087 0.000 1.230 331 P CA 0.106 63.159 63.100 -0.078 0.000 0.788 331 P CB 0.578 32.237 31.700 -0.068 0.000 0.949 332 I N 1.060 121.565 120.570 -0.107 0.000 2.392 332 I HA 0.274 4.443 4.170 -0.001 0.000 0.295 332 I C 0.749 176.796 176.117 -0.117 0.000 0.985 332 I CA -0.456 60.775 61.300 -0.115 0.000 1.221 332 I CB 1.127 39.047 38.000 -0.135 0.000 1.366 332 I HN 0.247 nan 8.210 nan 0.000 0.467 333 E N 5.832 125.966 120.200 -0.111 0.000 2.185 333 E HA 0.373 4.722 4.350 -0.001 0.000 0.261 333 E C -1.072 175.464 176.600 -0.107 0.000 0.879 333 E CA -0.907 55.431 56.400 -0.105 0.000 0.756 333 E CB 1.977 31.618 29.700 -0.098 0.000 1.152 333 E HN 0.287 nan 8.360 nan 0.000 0.416 334 K N 1.456 121.788 120.400 -0.113 0.000 2.208 334 K HA 0.557 4.876 4.320 -0.001 0.000 0.247 334 K C -0.204 176.368 176.600 -0.046 0.000 0.953 334 K CA -0.618 55.610 56.287 -0.098 0.000 0.837 334 K CB 2.032 34.455 32.500 -0.128 0.000 1.131 334 K HN 0.671 nan 8.250 nan 0.000 0.431 335 T N -1.373 113.179 114.554 -0.003 0.000 2.923 335 T HA 0.733 5.082 4.350 -0.001 0.000 0.311 335 T C -0.638 174.126 174.700 0.107 0.000 1.183 335 T CA -0.784 61.354 62.100 0.064 0.000 1.020 335 T CB 1.130 70.020 68.868 0.036 0.000 1.165 335 T HN 0.561 nan 8.240 nan 0.000 0.482 336 I N 1.689 122.386 120.570 0.212 0.000 2.913 336 I HA 0.760 4.930 4.170 -0.001 0.000 0.302 336 I C -1.383 174.927 176.117 0.323 0.000 1.246 336 I CA -0.397 61.055 61.300 0.253 0.000 1.010 336 I CB 2.165 40.353 38.000 0.314 0.000 1.259 336 I HN 1.253 nan 8.210 nan 0.000 0.434 337 S N 4.460 120.260 115.700 0.167 0.000 2.578 337 S HA 0.369 4.839 4.470 -0.001 0.000 0.272 337 S C -1.118 173.206 174.600 -0.460 0.000 1.145 337 S CA -1.013 57.102 58.200 -0.141 0.000 0.835 337 S CB 1.499 64.635 63.200 -0.107 0.000 1.104 337 S HN 0.817 nan 8.310 nan 0.000 0.458 338 K N 0.883 120.631 120.400 -1.087 0.000 2.518 338 K HA 0.382 4.702 4.320 -0.001 0.000 0.276 338 K C 0.569 177.011 176.600 -0.264 0.000 0.974 338 K CA 0.270 56.098 56.287 -0.766 0.000 0.986 338 K CB 0.122 32.066 32.500 -0.926 0.000 0.901 338 K HN 0.945 nan 8.250 nan 0.000 0.497 339 A N 4.307 127.062 122.820 -0.109 0.000 2.546 339 A HA 0.035 4.355 4.320 -0.001 0.000 0.243 339 A C -0.389 177.239 177.584 0.073 0.000 1.063 339 A CA 0.292 52.330 52.037 0.000 0.000 0.757 339 A CB 0.077 19.064 19.000 -0.021 0.000 0.991 339 A HN 0.728 nan 8.150 nan 0.000 0.503 340 K N 1.124 121.592 120.400 0.112 0.000 2.118 340 K HA 0.618 4.937 4.320 -0.001 0.000 0.264 340 K C 0.368 177.094 176.600 0.210 0.000 1.000 340 K CA 0.475 56.832 56.287 0.116 0.000 0.929 340 K CB 1.221 33.751 32.500 0.051 0.000 1.021 340 K HN 1.345 nan 8.250 nan 0.000 0.463 341 G N 0.774 109.640 108.800 0.110 0.000 2.334 341 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.566 341 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.566 341 G C -1.623 173.249 174.900 -0.048 0.000 1.413 341 G CA -1.060 44.006 45.100 -0.055 0.000 0.993 341 G HN 0.407 nan 8.290 nan 0.000 0.642 342 Q N 0.799 120.505 119.800 -0.157 0.000 2.257 342 Q HA 0.428 4.767 4.340 -0.001 0.000 0.273 342 Q C -2.009 174.019 176.000 0.046 0.000 1.153 342 Q CA -1.085 54.686 55.803 -0.053 0.000 0.922 342 Q CB 0.247 28.939 28.738 -0.076 0.000 1.242 342 Q HN 0.360 nan 8.270 nan 0.000 0.409 343 P HA 0.018 nan 4.420 nan 0.000 0.264 343 P C -0.943 176.495 177.300 0.230 0.000 1.193 343 P CA 0.470 63.757 63.100 0.311 0.000 0.763 343 P CB 0.580 32.421 31.700 0.235 0.000 0.810 344 R N 2.386 123.059 120.500 0.288 0.000 2.480 344 R HA 0.217 4.556 4.340 -0.001 0.000 0.306 344 R C -0.081 176.269 176.300 0.082 0.000 0.958 344 R CA -0.828 55.369 56.100 0.161 0.000 0.861 344 R CB 1.687 32.075 30.300 0.146 0.000 1.171 344 R HN 0.514 nan 8.270 nan 0.000 0.445 345 E N 5.375 125.597 120.200 0.036 0.000 2.480 345 E HA 0.029 4.379 4.350 -0.001 0.000 0.258 345 E C -1.905 174.678 176.600 -0.028 0.000 0.984 345 E CA -1.270 55.117 56.400 -0.022 0.000 0.930 345 E CB 0.665 30.360 29.700 -0.009 0.000 0.936 345 E HN 0.208 nan 8.360 nan 0.000 0.466 346 P HA 0.028 nan 4.420 nan 0.000 0.278 346 P C -1.232 176.036 177.300 -0.052 0.000 1.238 346 P CA -0.032 63.065 63.100 -0.005 0.000 0.794 346 P CB 0.837 32.441 31.700 -0.161 0.000 0.955 347 Q N 0.949 120.741 119.800 -0.013 0.000 2.307 347 Q HA 0.491 4.831 4.340 -0.001 0.000 0.262 347 Q C -0.711 175.077 176.000 -0.355 0.000 0.961 347 Q CA -0.974 54.728 55.803 -0.168 0.000 0.882 347 Q CB 1.985 30.751 28.738 0.047 0.000 1.264 347 Q HN 0.242 nan 8.270 nan 0.000 0.446 348 V N 3.441 122.980 119.914 -0.625 0.000 2.459 348 V HA 0.439 4.559 4.120 -0.001 0.000 0.295 348 V C -1.253 174.337 176.094 -0.841 0.000 1.029 348 V CA -0.707 61.266 62.300 -0.546 0.000 0.874 348 V CB 0.799 32.410 31.823 -0.353 0.000 0.985 348 V HN 0.621 nan 8.190 nan 0.000 0.438 349 Y N 1.578 121.865 120.300 -0.021 0.000 2.373 349 Y HA 0.550 5.100 4.550 -0.001 0.000 0.336 349 Y C 0.607 176.536 175.900 0.047 0.000 0.979 349 Y CA -0.953 57.156 58.100 0.015 0.000 1.080 349 Y CB 2.093 40.568 38.460 0.025 0.000 1.190 349 Y HN 0.695 nan 8.280 nan 0.000 0.446 350 T N 1.816 116.481 114.554 0.186 0.000 2.909 350 T HA 0.792 5.142 4.350 -0.001 0.000 0.286 350 T C -0.605 174.226 174.700 0.218 0.000 1.002 350 T CA -0.762 61.458 62.100 0.200 0.000 1.074 350 T CB 0.941 69.929 68.868 0.201 0.000 0.984 350 T HN 0.508 nan 8.240 nan 0.000 0.495 351 L N 3.452 124.801 121.223 0.210 0.000 2.446 351 L HA 0.418 4.757 4.340 -0.001 0.000 0.268 351 L C -2.358 174.538 176.870 0.043 0.000 0.975 351 L CA -2.371 52.551 54.840 0.136 0.000 0.848 351 L CB 2.276 44.419 42.059 0.140 0.000 1.225 351 L HN 0.493 nan 8.230 nan 0.000 0.410 352 P HA 0.105 nan 4.420 nan 0.000 0.268 352 P C -2.461 174.643 177.300 -0.328 0.000 1.208 352 P CA -0.892 62.082 63.100 -0.211 0.000 0.777 352 P CB -0.306 31.401 31.700 0.010 0.000 0.875 353 P HA -0.081 nan 4.420 nan 0.000 0.267 353 P C 0.167 177.309 177.300 -0.262 0.000 1.195 353 P CA 0.329 63.159 63.100 -0.450 0.000 0.773 353 P CB 0.250 31.572 31.700 -0.630 0.000 0.837 354 S N 1.585 117.177 115.700 -0.179 0.000 2.499 354 S HA 0.087 4.557 4.470 -0.001 0.000 0.275 354 S C 1.606 176.151 174.600 -0.092 0.000 1.257 354 S CA -0.495 57.639 58.200 -0.110 0.000 1.050 354 S CB -0.177 62.971 63.200 -0.087 0.000 0.937 354 S HN 0.446 nan 8.310 nan 0.000 0.490 355 R N 2.881 123.347 120.500 -0.057 0.000 2.224 355 R HA -0.236 4.104 4.340 -0.001 0.000 0.255 355 R C 1.834 178.114 176.300 -0.034 0.000 1.130 355 R CA 2.526 58.607 56.100 -0.031 0.000 0.957 355 R CB -0.422 29.871 30.300 -0.011 0.000 0.907 355 R HN 0.893 nan 8.270 nan 0.000 0.446 356 E N 0.022 120.200 120.200 -0.037 0.000 2.515 356 E HA -0.167 4.183 4.350 -0.001 0.000 0.201 356 E C 0.917 177.490 176.600 -0.045 0.000 1.071 356 E CA 0.455 56.835 56.400 -0.034 0.000 0.880 356 E CB 0.113 29.794 29.700 -0.031 0.000 0.828 356 E HN 0.415 nan 8.360 nan 0.000 0.540 357 E N -0.308 119.853 120.200 -0.065 0.000 2.479 357 E HA -0.034 4.316 4.350 -0.001 0.000 0.193 357 E C 1.323 177.882 176.600 -0.070 0.000 1.049 357 E CA -0.154 56.198 56.400 -0.080 0.000 0.870 357 E CB 0.274 29.901 29.700 -0.122 0.000 0.944 357 E HN 0.259 nan 8.360 nan 0.000 0.492 358 M N -0.333 119.239 119.600 -0.046 0.000 2.200 358 M HA -0.062 4.418 4.480 -0.001 0.000 0.265 358 M C 2.048 178.341 176.300 -0.011 0.000 1.066 358 M CA 1.119 56.408 55.300 -0.019 0.000 1.127 358 M CB -1.286 31.317 32.600 0.006 0.000 1.379 358 M HN -0.026 nan 8.290 nan 0.000 0.420 359 T N 1.077 115.623 114.554 -0.015 0.000 2.848 359 T HA -0.110 4.240 4.350 -0.001 0.000 0.269 359 T C 0.958 175.650 174.700 -0.013 0.000 1.081 359 T CA 1.122 63.216 62.100 -0.011 0.000 1.125 359 T CB -0.157 68.703 68.868 -0.014 0.000 0.848 359 T HN 0.177 nan 8.240 nan 0.000 0.503 360 K N 2.213 122.600 120.400 -0.022 0.000 2.098 360 K HA 0.233 4.552 4.320 -0.001 0.000 0.257 360 K C 1.297 177.888 176.600 -0.015 0.000 0.999 360 K CA -0.595 55.678 56.287 -0.024 0.000 0.924 360 K CB 0.321 32.797 32.500 -0.040 0.000 1.028 360 K HN 0.213 nan 8.250 nan 0.000 0.466 361 N N 0.444 119.137 118.700 -0.012 0.000 2.354 361 N HA -0.139 4.600 4.740 -0.001 0.000 0.179 361 N C -0.268 175.239 175.510 -0.005 0.000 1.021 361 N CA 0.768 53.816 53.050 -0.002 0.000 0.887 361 N CB 0.462 38.948 38.487 -0.001 0.000 0.974 361 N HN 0.479 nan 8.380 nan 0.000 0.437 362 Q N 0.699 120.484 119.800 -0.025 0.000 2.375 362 Q HA 0.524 4.863 4.340 -0.001 0.000 0.271 362 Q C -0.980 174.972 176.000 -0.079 0.000 1.074 362 Q CA -0.941 54.836 55.803 -0.043 0.000 0.808 362 Q CB 3.292 32.003 28.738 -0.046 0.000 1.327 362 Q HN 0.146 nan 8.270 nan 0.000 0.441 363 V N -1.419 118.421 119.914 -0.123 0.000 3.046 363 V HA 0.728 4.848 4.120 -0.001 0.000 0.316 363 V C -0.487 175.456 176.094 -0.252 0.000 1.104 363 V CA -0.701 61.486 62.300 -0.190 0.000 1.006 363 V CB 2.160 33.830 31.823 -0.254 0.000 1.058 363 V HN 0.657 nan 8.190 nan 0.000 0.440 364 S N 2.580 118.121 115.700 -0.264 0.000 2.480 364 S HA 0.722 5.192 4.470 -0.001 0.000 0.286 364 S C -0.450 173.941 174.600 -0.348 0.000 1.180 364 S CA -0.496 57.542 58.200 -0.270 0.000 1.075 364 S CB 0.803 63.897 63.200 -0.178 0.000 0.996 364 S HN 0.652 nan 8.310 nan 0.000 0.487 365 L N 3.198 124.188 121.223 -0.389 0.000 2.296 365 L HA 0.489 4.828 4.340 -0.001 0.000 0.286 365 L C -0.112 176.699 176.870 -0.098 0.000 1.023 365 L CA -0.454 54.164 54.840 -0.370 0.000 0.812 365 L CB 1.627 43.310 42.059 -0.627 0.000 1.223 365 L HN 0.540 nan 8.230 nan 0.000 0.421 366 T N 1.143 115.762 114.554 0.108 0.000 2.829 366 T HA 0.304 4.653 4.350 -0.001 0.000 0.280 366 T C -0.754 174.205 174.700 0.432 0.000 0.999 366 T CA -0.415 61.862 62.100 0.295 0.000 0.983 366 T CB 1.759 70.743 68.868 0.194 0.000 0.968 366 T HN 0.602 nan 8.240 nan 0.000 0.446 367 c N 4.918 123.796 118.600 0.463 0.000 2.379 367 c HA 0.829 5.399 4.570 -0.001 0.000 0.323 367 c C -0.855 173.361 174.090 0.211 0.000 1.262 367 c CA -0.821 55.633 56.329 0.208 0.000 1.581 367 c CB -0.428 42.005 42.510 -0.129 0.000 2.221 367 c HN 0.845 nan 8.230 nan 0.000 0.497 368 L N 7.501 128.802 121.223 0.130 0.000 2.349 368 L HA 0.806 5.146 4.340 -0.001 0.000 0.278 368 L C -0.986 175.885 176.870 0.001 0.000 0.996 368 L CA -0.103 54.733 54.840 -0.008 0.000 0.825 368 L CB 1.709 43.805 42.059 0.062 0.000 1.243 368 L HN 0.531 nan 8.230 nan 0.000 0.412 369 V N 5.664 125.581 119.914 0.004 0.000 2.443 369 V HA 0.607 4.727 4.120 -0.001 0.000 0.293 369 V C -0.288 176.001 176.094 0.324 0.000 1.021 369 V CA -0.660 61.696 62.300 0.093 0.000 0.848 369 V CB 1.253 33.076 31.823 0.001 0.000 0.998 369 V HN 0.866 nan 8.190 nan 0.000 0.424 370 K N 2.161 122.737 120.400 0.293 0.000 2.433 370 K HA 0.851 5.170 4.320 -0.001 0.000 0.252 370 K C 0.549 177.276 176.600 0.211 0.000 1.015 370 K CA -0.334 56.114 56.287 0.267 0.000 0.860 370 K CB 2.088 34.674 32.500 0.143 0.000 1.359 370 K HN 1.091 nan 8.250 nan 0.000 0.452 371 G N 0.853 109.690 108.800 0.061 0.000 2.221 371 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.265 371 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.265 371 G C -0.508 174.432 174.900 0.066 0.000 1.041 371 G CA 0.725 45.843 45.100 0.029 0.000 0.807 371 G HN 0.649 nan 8.290 nan 0.000 0.502 372 F N -1.507 118.487 119.950 0.073 0.000 2.492 372 F HA 0.871 5.398 4.527 -0.001 0.000 0.327 372 F C -0.461 175.498 175.800 0.264 0.000 1.079 372 F CA -2.924 55.068 58.000 -0.013 0.000 0.967 372 F CB 1.449 40.237 39.000 -0.353 0.000 1.169 372 F HN 0.138 nan 8.300 nan 0.000 0.472 373 Y N 2.968 123.465 120.300 0.329 0.000 2.479 373 Y HA 0.533 5.083 4.550 -0.000 0.000 0.338 373 Y C -2.880 173.307 175.900 0.479 0.000 1.055 373 Y CA -2.336 56.007 58.100 0.405 0.000 1.023 373 Y CB 2.605 41.206 38.460 0.234 0.000 1.287 373 Y HN 0.454 nan 8.280 nan 0.000 0.447 374 P HA 0.012 nan 4.420 nan 0.000 0.285 374 P C 0.239 177.522 177.300 -0.028 0.000 1.282 374 P CA 0.498 63.315 63.100 -0.472 0.000 0.778 374 P CB 0.683 32.210 31.700 -0.289 0.000 1.222 375 S N -1.757 113.716 115.700 -0.378 0.000 2.496 375 S HA -0.024 4.446 4.470 -0.001 0.000 0.224 375 S C 0.379 174.968 174.600 -0.017 0.000 0.996 375 S CA 0.214 58.182 58.200 -0.387 0.000 0.927 375 S CB -0.923 61.571 63.200 -1.177 0.000 0.774 375 S HN 0.255 nan 8.310 nan 0.000 0.524 376 D N 1.725 122.063 120.400 -0.103 0.000 2.493 376 D HA 0.300 4.940 4.640 -0.001 0.000 0.240 376 D C -0.145 176.056 176.300 -0.165 0.000 1.142 376 D CA 0.702 54.633 54.000 -0.115 0.000 0.872 376 D CB 0.734 41.466 40.800 -0.114 0.000 1.173 376 D HN 0.442 nan 8.370 nan 0.000 0.467 377 I N -0.278 120.202 120.570 -0.150 0.000 2.890 377 I HA 0.442 4.612 4.170 -0.001 0.000 0.301 377 I C -1.911 174.118 176.117 -0.147 0.000 1.579 377 I CA -0.602 60.577 61.300 -0.201 0.000 0.959 377 I CB 1.806 39.574 38.000 -0.386 0.000 1.368 377 I HN 0.408 nan 8.210 nan 0.000 0.536 378 A N 4.632 127.369 122.820 -0.138 0.000 2.374 378 A HA 0.803 5.123 4.320 -0.001 0.000 0.305 378 A C -1.850 175.665 177.584 -0.116 0.000 1.053 378 A CA -0.423 51.563 52.037 -0.085 0.000 0.726 378 A CB 1.788 20.765 19.000 -0.038 0.000 1.229 378 A HN 0.355 nan 8.150 nan 0.000 0.431 379 V N 2.802 122.652 119.914 -0.106 0.000 2.482 379 V HA 0.487 4.607 4.120 -0.001 0.000 0.295 379 V C -0.427 175.535 176.094 -0.219 0.000 1.026 379 V CA -0.285 61.897 62.300 -0.197 0.000 0.856 379 V CB 1.380 33.075 31.823 -0.213 0.000 1.001 379 V HN 1.046 nan 8.190 nan 0.000 0.424 380 E N 2.455 122.483 120.200 -0.286 0.000 2.355 380 E HA 0.667 5.016 4.350 -0.001 0.000 0.261 380 E C -1.611 174.708 176.600 -0.469 0.000 0.943 380 E CA -0.487 55.742 56.400 -0.285 0.000 0.806 380 E CB 2.409 32.136 29.700 0.046 0.000 1.286 380 E HN 0.577 nan 8.360 nan 0.000 0.424 381 W N 0.386 121.499 121.300 -0.312 0.000 2.761 381 W HA 0.446 5.106 4.660 0.001 0.000 0.340 381 W C -0.521 176.073 176.519 0.125 0.000 1.072 381 W CA -0.333 56.960 57.345 -0.087 0.000 1.215 381 W CB 1.750 31.154 29.460 -0.094 0.000 1.420 381 W HN 0.272 nan 8.180 nan 0.000 0.519 382 E N 1.037 121.518 120.200 0.469 0.000 2.340 382 E HA 0.339 4.689 4.350 -0.001 0.000 0.273 382 E C -0.197 176.558 176.600 0.258 0.000 0.891 382 E CA -0.571 56.011 56.400 0.303 0.000 0.757 382 E CB 2.722 32.532 29.700 0.185 0.000 1.231 382 E HN 0.286 nan 8.360 nan 0.000 0.439 383 S N 1.528 117.288 115.700 0.100 0.000 2.566 383 S HA -0.037 4.433 4.470 -0.001 0.000 0.166 383 S C 1.301 175.788 174.600 -0.188 0.000 0.811 383 S CA 1.006 59.102 58.200 -0.173 0.000 0.940 383 S CB -0.119 63.000 63.200 -0.135 0.000 0.768 383 S HN 0.566 nan 8.310 nan 0.000 0.534 384 N N 0.027 118.659 118.700 -0.114 0.000 2.178 384 N HA 0.171 4.910 4.740 -0.001 0.000 0.189 384 N C 1.039 176.530 175.510 -0.032 0.000 1.048 384 N CA 1.865 54.864 53.050 -0.085 0.000 0.855 384 N CB -0.301 38.149 38.487 -0.062 0.000 1.028 384 N HN 0.481 nan 8.380 nan 0.000 0.441 385 G N -1.137 107.660 108.800 -0.005 0.000 4.517 385 G HA2 0.230 4.190 3.960 -0.001 0.000 0.258 385 G HA3 0.230 4.190 3.960 -0.001 0.000 0.258 385 G C -0.757 174.163 174.900 0.033 0.000 1.038 385 G CA -0.271 44.839 45.100 0.016 0.000 0.810 385 G HN 0.300 nan 8.290 nan 0.000 0.383 386 Q N 0.300 120.124 119.800 0.041 0.000 2.433 386 Q HA 0.465 4.805 4.340 -0.001 0.000 0.279 386 Q C -2.759 173.305 176.000 0.105 0.000 1.105 386 Q CA -2.194 53.645 55.803 0.061 0.000 0.815 386 Q CB 2.476 31.239 28.738 0.043 0.000 1.403 386 Q HN -0.093 nan 8.270 nan 0.000 0.435 387 P HA -0.173 nan 4.420 nan 0.000 0.269 387 P C -0.786 176.646 177.300 0.220 0.000 1.185 387 P CA 0.594 63.807 63.100 0.189 0.000 0.769 387 P CB 0.442 32.231 31.700 0.147 0.000 0.809 388 E N 2.496 122.898 120.200 0.336 0.000 2.489 388 E HA 0.045 4.395 4.350 -0.001 0.000 0.232 388 E C 0.912 177.692 176.600 0.300 0.000 0.990 388 E CA -0.389 56.215 56.400 0.340 0.000 0.768 388 E CB 0.163 30.132 29.700 0.449 0.000 1.270 388 E HN 0.435 nan 8.360 nan 0.000 0.423 389 N N 2.906 121.680 118.700 0.123 0.000 2.055 389 N HA -0.290 4.450 4.740 -0.001 0.000 0.200 389 N C 0.531 175.964 175.510 -0.127 0.000 1.037 389 N CA 1.165 54.203 53.050 -0.020 0.000 0.881 389 N CB -0.600 37.881 38.487 -0.009 0.000 1.075 389 N HN 0.306 nan 8.380 nan 0.000 0.470 390 N N 0.692 119.369 118.700 -0.038 0.000 2.598 390 N HA -0.016 4.724 4.740 -0.001 0.000 0.300 390 N C -1.183 174.326 175.510 -0.002 0.000 1.224 390 N CA -0.156 52.862 53.050 -0.053 0.000 1.125 390 N CB -0.508 37.960 38.487 -0.032 0.000 1.468 390 N HN 0.477 nan 8.380 nan 0.000 0.504 391 Y N -0.273 120.025 120.300 -0.004 0.000 2.558 391 Y HA 0.531 5.082 4.550 0.001 0.000 0.333 391 Y C -1.636 174.316 175.900 0.086 0.000 1.125 391 Y CA -1.369 56.737 58.100 0.011 0.000 1.039 391 Y CB 1.052 39.550 38.460 0.064 0.000 1.331 391 Y HN -0.191 nan 8.280 nan 0.000 0.456 392 K N 1.925 122.553 120.400 0.380 0.000 2.395 392 K HA 0.691 5.010 4.320 -0.001 0.000 0.247 392 K C -1.436 175.372 176.600 0.347 0.000 0.973 392 K CA -1.012 55.445 56.287 0.284 0.000 0.828 392 K CB 2.415 34.997 32.500 0.136 0.000 1.272 392 K HN 0.901 nan 8.250 nan 0.000 0.439 393 T N 1.016 115.732 114.554 0.270 0.000 2.879 393 T HA 0.200 4.550 4.350 -0.001 0.000 0.290 393 T C -0.201 174.597 174.700 0.164 0.000 0.993 393 T CA -0.715 61.524 62.100 0.231 0.000 0.975 393 T CB 1.419 70.418 68.868 0.218 0.000 0.981 393 T HN 0.700 nan 8.240 nan 0.000 0.439 394 T N 2.566 117.223 114.554 0.172 0.000 2.903 394 T HA 0.345 4.695 4.350 -0.001 0.000 0.314 394 T C -2.389 172.368 174.700 0.095 0.000 1.078 394 T CA -1.099 61.081 62.100 0.134 0.000 1.114 394 T CB -0.046 68.928 68.868 0.176 0.000 0.987 394 T HN 0.185 nan 8.240 nan 0.000 0.548 395 P HA 0.362 nan 4.420 nan 0.000 0.277 395 P C -2.498 174.808 177.300 0.011 0.000 1.276 395 P CA -1.519 61.601 63.100 0.032 0.000 0.788 395 P CB -0.666 31.046 31.700 0.020 0.000 1.114 396 P HA 0.215 nan 4.420 nan 0.000 0.274 396 P C -0.955 176.323 177.300 -0.037 0.000 1.246 396 P CA 0.100 63.205 63.100 0.007 0.000 0.795 396 P CB 0.457 32.127 31.700 -0.049 0.000 1.006 397 V N 2.080 121.913 119.914 -0.135 0.000 2.612 397 V HA 0.152 4.272 4.120 -0.001 0.000 0.301 397 V C -0.464 175.544 176.094 -0.143 0.000 1.059 397 V CA -0.866 61.300 62.300 -0.224 0.000 0.886 397 V CB 1.809 33.244 31.823 -0.646 0.000 1.007 397 V HN 0.380 nan 8.190 nan 0.000 0.426 398 L N 5.135 126.338 121.223 -0.033 0.000 2.562 398 L HA 0.249 4.589 4.340 -0.001 0.000 0.271 398 L C 0.309 177.074 176.870 -0.176 0.000 1.167 398 L CA 1.028 55.638 54.840 -0.384 0.000 0.917 398 L CB 0.051 42.001 42.059 -0.183 0.000 1.187 398 L HN 0.651 nan 8.230 nan 0.000 0.482 399 D N 1.918 122.190 120.400 -0.213 0.000 2.451 399 D HA 0.098 4.738 4.640 -0.001 0.000 0.259 399 D C 0.974 177.231 176.300 -0.071 0.000 1.201 399 D CA 0.397 54.398 54.000 0.001 0.000 1.028 399 D CB 1.958 42.779 40.800 0.034 0.000 1.095 399 D HN 0.669 nan 8.370 nan 0.000 0.539 400 S N 0.031 115.708 115.700 -0.040 0.000 2.343 400 S HA -0.197 4.272 4.470 -0.001 0.000 0.219 400 S C 1.069 175.630 174.600 -0.065 0.000 1.033 400 S CA 1.773 59.945 58.200 -0.047 0.000 1.014 400 S CB -0.382 62.794 63.200 -0.040 0.000 0.915 400 S HN 0.616 nan 8.310 nan 0.000 0.435 401 D N 0.352 120.710 120.400 -0.071 0.000 2.370 401 D HA 0.094 4.734 4.640 -0.001 0.000 0.256 401 D C 1.168 177.410 176.300 -0.096 0.000 1.197 401 D CA 0.868 54.825 54.000 -0.072 0.000 0.922 401 D CB -1.288 39.475 40.800 -0.061 0.000 0.911 401 D HN 0.684 nan 8.370 nan 0.000 0.517 402 G N 0.215 108.941 108.800 -0.123 0.000 2.168 402 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.257 402 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.257 402 G C 0.370 175.141 174.900 -0.215 0.000 0.997 402 G CA 0.797 45.803 45.100 -0.156 0.000 0.708 402 G HN 0.832 nan 8.290 nan 0.000 0.520 403 S N -1.240 114.296 115.700 -0.273 0.000 2.776 403 S HA 0.906 5.375 4.470 -0.001 0.000 0.306 403 S C -0.416 173.737 174.600 -0.745 0.000 1.114 403 S CA -0.951 57.067 58.200 -0.303 0.000 0.973 403 S CB 1.825 64.947 63.200 -0.131 0.000 1.250 403 S HN 0.491 nan 8.310 nan 0.000 0.549 404 F N 0.810 120.523 119.950 -0.395 0.000 2.546 404 F HA 0.765 5.292 4.527 -0.001 0.000 0.320 404 F C -0.342 174.978 175.800 -0.799 0.000 1.076 404 F CA -0.952 56.638 58.000 -0.682 0.000 0.928 404 F CB 2.043 40.438 39.000 -1.009 0.000 1.189 404 F HN 0.764 nan 8.300 nan 0.000 0.465 405 F N 2.067 121.867 119.950 -0.250 0.000 2.664 405 F HA 0.933 5.460 4.527 -0.001 0.000 0.317 405 F C -2.044 173.826 175.800 0.117 0.000 1.108 405 F CA -1.564 56.404 58.000 -0.053 0.000 0.957 405 F CB 1.644 40.590 39.000 -0.090 0.000 1.365 405 F HN 0.425 nan 8.300 nan 0.000 0.475 406 L N -0.530 120.812 121.223 0.199 0.000 3.020 406 L HA 0.662 5.002 4.340 -0.001 0.000 0.273 406 L C -2.388 174.517 176.870 0.058 0.000 1.018 406 L CA -1.417 53.467 54.840 0.074 0.000 0.950 406 L CB 1.095 43.233 42.059 0.131 0.000 1.510 406 L HN 0.790 nan 8.230 nan 0.000 0.404 407 Y N -0.644 119.792 120.300 0.227 0.000 2.524 407 Y HA 0.792 5.341 4.550 -0.000 0.000 0.344 407 Y C 0.031 176.036 175.900 0.175 0.000 1.012 407 Y CA -0.541 57.684 58.100 0.208 0.000 1.068 407 Y CB 2.534 41.119 38.460 0.208 0.000 1.249 407 Y HN 0.752 nan 8.280 nan 0.000 0.468 408 S N 2.802 118.730 115.700 0.381 0.000 2.756 408 S HA 0.347 4.816 4.470 -0.001 0.000 0.303 408 S C -1.253 173.639 174.600 0.486 0.000 1.135 408 S CA -0.829 57.593 58.200 0.369 0.000 1.066 408 S CB 0.334 63.668 63.200 0.224 0.000 1.008 408 S HN 0.606 nan 8.310 nan 0.000 0.482 409 K N 4.384 124.991 120.400 0.345 0.000 2.234 409 K HA 0.479 4.798 4.320 -0.001 0.000 0.277 409 K C -1.264 175.358 176.600 0.038 0.000 1.038 409 K CA -0.724 55.670 56.287 0.177 0.000 0.888 409 K CB 0.807 33.356 32.500 0.082 0.000 1.091 409 K HN 0.541 nan 8.250 nan 0.000 0.467 410 L N 4.120 125.157 121.223 -0.310 0.000 2.298 410 L HA 0.336 4.675 4.340 -0.001 0.000 0.284 410 L C -0.877 175.730 176.870 -0.438 0.000 1.013 410 L CA 0.097 54.574 54.840 -0.604 0.000 0.824 410 L CB 1.720 42.805 42.059 -1.624 0.000 1.221 410 L HN 0.540 nan 8.230 nan 0.000 0.418 411 T N 5.332 119.734 114.554 -0.253 0.000 2.749 411 T HA 0.593 4.943 4.350 -0.001 0.000 0.295 411 T C -0.255 174.328 174.700 -0.196 0.000 0.936 411 T CA -0.179 61.801 62.100 -0.200 0.000 1.060 411 T CB 0.806 69.607 68.868 -0.112 0.000 0.904 411 T HN 0.568 nan 8.240 nan 0.000 0.500 412 V N 0.290 120.078 119.914 -0.210 0.000 3.130 412 V HA 0.671 4.790 4.120 -0.001 0.000 0.310 412 V C -1.139 174.923 176.094 -0.054 0.000 1.158 412 V CA -1.484 60.735 62.300 -0.135 0.000 1.029 412 V CB 2.084 33.756 31.823 -0.251 0.000 1.057 412 V HN 0.563 nan 8.190 nan 0.000 0.436 413 D N 2.096 122.509 120.400 0.022 0.000 2.358 413 D HA 0.202 4.841 4.640 -0.001 0.000 0.258 413 D C 1.009 177.359 176.300 0.083 0.000 1.223 413 D CA 0.259 54.285 54.000 0.044 0.000 0.886 413 D CB 1.464 42.301 40.800 0.061 0.000 1.120 413 D HN 0.827 nan 8.370 nan 0.000 0.482 414 K N 2.231 122.668 120.400 0.061 0.000 2.117 414 K HA -0.356 3.964 4.320 -0.001 0.000 0.215 414 K C 1.738 178.431 176.600 0.155 0.000 1.053 414 K CA 2.245 58.593 56.287 0.101 0.000 0.935 414 K CB -0.099 32.436 32.500 0.058 0.000 0.719 414 K HN 0.490 nan 8.250 nan 0.000 0.460 415 S N 0.551 116.315 115.700 0.107 0.000 2.377 415 S HA -0.264 4.206 4.470 -0.001 0.000 0.224 415 S C 1.955 176.625 174.600 0.117 0.000 1.042 415 S CA 1.669 59.926 58.200 0.095 0.000 1.086 415 S CB -0.718 62.523 63.200 0.068 0.000 0.995 415 S HN 0.461 nan 8.310 nan 0.000 0.428 416 R N -0.098 120.490 120.500 0.147 0.000 2.103 416 R HA -0.111 4.229 4.340 -0.001 0.000 0.242 416 R C 2.274 178.711 176.300 0.227 0.000 1.142 416 R CA 1.696 57.909 56.100 0.188 0.000 0.960 416 R CB -0.609 29.857 30.300 0.277 0.000 0.858 416 R HN 0.734 nan 8.270 nan 0.000 0.439 417 W N 2.171 123.538 121.300 0.112 0.000 2.329 417 W HA -0.275 4.384 4.660 -0.001 0.000 0.324 417 W C 1.725 178.295 176.519 0.085 0.000 1.222 417 W CA 1.680 59.082 57.345 0.095 0.000 1.270 417 W CB -0.400 29.054 29.460 -0.010 0.000 1.167 417 W HN 0.173 nan 8.180 nan 0.000 0.467 418 Q N 0.251 120.087 119.800 0.060 0.000 2.152 418 Q HA -0.301 4.039 4.340 -0.001 0.000 0.206 418 Q C 2.207 178.147 176.000 -0.100 0.000 0.985 418 Q CA 2.263 58.050 55.803 -0.026 0.000 0.863 418 Q CB -0.613 28.181 28.738 0.094 0.000 0.904 418 Q HN 0.509 nan 8.270 nan 0.000 0.422 419 Q N -0.777 118.993 119.800 -0.049 0.000 2.439 419 Q HA -0.067 4.273 4.340 -0.001 0.000 0.211 419 Q C 0.866 176.802 176.000 -0.106 0.000 0.978 419 Q CA 0.585 56.359 55.803 -0.048 0.000 0.897 419 Q CB 0.054 28.788 28.738 -0.006 0.000 0.956 419 Q HN 0.591 nan 8.270 nan 0.000 0.483 420 G N 1.296 109.968 108.800 -0.213 0.000 2.160 420 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.244 420 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.244 420 G C -0.193 174.594 174.900 -0.189 0.000 1.022 420 G CA 0.281 45.216 45.100 -0.276 0.000 0.741 420 G HN 0.426 nan 8.290 nan 0.000 0.508 421 N N -1.505 117.128 118.700 -0.113 0.000 2.204 421 N HA 0.330 5.070 4.740 -0.001 0.000 0.232 421 N C 0.105 175.533 175.510 -0.136 0.000 1.340 421 N CA 0.567 53.545 53.050 -0.121 0.000 0.883 421 N CB 0.419 38.830 38.487 -0.126 0.000 1.109 421 N HN 0.128 nan 8.380 nan 0.000 0.470 422 V N 1.319 121.070 119.914 -0.273 0.000 2.531 422 V HA 0.458 4.577 4.120 -0.001 0.000 0.301 422 V C -1.000 174.917 176.094 -0.295 0.000 1.034 422 V CA -0.486 61.730 62.300 -0.138 0.000 0.865 422 V CB 0.731 32.505 31.823 -0.082 0.000 0.995 422 V HN 0.421 nan 8.190 nan 0.000 0.424 423 F N 1.689 121.747 119.950 0.182 0.000 2.618 423 F HA 0.857 5.383 4.527 -0.001 0.000 0.332 423 F C 0.397 176.398 175.800 0.335 0.000 1.061 423 F CA -0.720 57.456 58.000 0.293 0.000 0.974 423 F CB 2.271 41.478 39.000 0.345 0.000 1.310 423 F HN 0.456 nan 8.300 nan 0.000 0.491 424 S N 0.239 116.317 115.700 0.631 0.000 2.579 424 S HA 0.485 4.955 4.470 -0.001 0.000 0.290 424 S C -1.471 173.093 174.600 -0.061 0.000 1.123 424 S CA -0.952 57.404 58.200 0.261 0.000 0.894 424 S CB 0.205 63.489 63.200 0.140 0.000 1.095 424 S HN 0.973 nan 8.310 nan 0.000 0.450 425 c N 3.065 121.329 118.600 -0.559 0.000 2.319 425 c HA 0.917 5.487 4.570 -0.001 0.000 0.335 425 c C 0.404 174.194 174.090 -0.499 0.000 1.274 425 c CA -0.656 55.127 56.329 -0.910 0.000 1.806 425 c CB 0.013 41.648 42.510 -1.457 0.000 2.329 425 c HN 0.737 nan 8.230 nan 0.000 0.524 426 S N 2.019 117.488 115.700 -0.385 0.000 2.462 426 S HA 0.669 5.139 4.470 -0.001 0.000 0.294 426 S C -0.319 174.077 174.600 -0.340 0.000 1.144 426 S CA -0.497 57.512 58.200 -0.319 0.000 1.088 426 S CB 1.302 64.515 63.200 0.023 0.000 1.009 426 S HN 0.755 nan 8.310 nan 0.000 0.484 427 V N 4.574 124.226 119.914 -0.437 0.000 2.483 427 V HA 0.421 4.540 4.120 -0.001 0.000 0.297 427 V C -0.475 175.485 176.094 -0.222 0.000 1.027 427 V CA -0.476 61.637 62.300 -0.311 0.000 0.855 427 V CB 1.402 33.028 31.823 -0.329 0.000 0.995 427 V HN 0.862 nan 8.190 nan 0.000 0.424 428 M N 5.564 125.120 119.600 -0.073 0.000 2.114 428 M HA 0.545 5.024 4.480 -0.001 0.000 0.332 428 M C -0.849 175.447 176.300 -0.007 0.000 1.014 428 M CA -0.277 55.050 55.300 0.046 0.000 0.956 428 M CB 1.306 33.975 32.600 0.116 0.000 1.551 428 M HN 0.731 nan 8.290 nan 0.000 0.427 429 H N 2.091 121.110 119.070 -0.086 0.000 2.895 429 H HA 0.183 4.739 4.556 -0.001 0.000 0.373 429 H C -0.158 175.125 175.328 -0.076 0.000 1.174 429 H CA -0.232 55.743 56.048 -0.121 0.000 1.144 429 H CB 2.167 31.820 29.762 -0.182 0.000 1.793 429 H HN 0.882 nan 8.280 nan 0.000 0.551 430 E N 2.420 122.369 120.200 -0.418 0.000 2.393 430 E HA -0.109 4.241 4.350 -0.001 0.000 0.201 430 E C 0.167 176.846 176.600 0.131 0.000 1.025 430 E CA 1.023 57.294 56.400 -0.215 0.000 0.856 430 E CB 0.073 29.627 29.700 -0.243 0.000 0.771 430 E HN 0.502 nan 8.360 nan 0.000 0.526 431 A N 0.627 123.698 122.820 0.419 0.000 2.749 431 A HA 0.350 4.670 4.320 -0.001 0.000 0.299 431 A C -0.625 177.048 177.584 0.148 0.000 1.105 431 A CA -0.450 51.747 52.037 0.266 0.000 0.987 431 A CB 0.204 19.358 19.000 0.257 0.000 1.180 431 A HN 0.041 nan 8.150 nan 0.000 0.528 432 L N -1.389 119.939 121.223 0.175 0.000 2.313 432 L HA 0.446 4.786 4.340 -0.001 0.000 0.268 432 L C 0.977 177.917 176.870 0.117 0.000 1.010 432 L CA -0.590 54.311 54.840 0.102 0.000 0.814 432 L CB 0.525 42.643 42.059 0.097 0.000 1.304 432 L HN 0.318 nan 8.230 nan 0.000 0.441 433 H N 1.389 120.506 119.070 0.077 0.000 2.832 433 H HA 0.155 4.711 4.556 -0.001 0.000 0.297 433 H C -0.144 175.200 175.328 0.026 0.000 1.103 433 H CA 0.547 56.624 56.048 0.048 0.000 1.201 433 H CB -0.209 29.572 29.762 0.030 0.000 1.291 433 H HN 0.516 nan 8.280 nan 0.000 0.614 434 N N -1.027 117.771 118.700 0.164 0.000 3.728 434 N HA -0.082 4.657 4.740 -0.001 0.000 0.122 434 N C -0.513 175.086 175.510 0.148 0.000 0.907 434 N CA -0.165 52.921 53.050 0.060 0.000 3.173 434 N CB -0.721 37.818 38.487 0.087 0.000 1.208 434 N HN 0.362 nan 8.380 nan 0.000 0.808 435 H N -0.937 118.214 119.070 0.135 0.000 2.971 435 H HA -0.276 4.280 4.556 -0.001 0.000 0.281 435 H C -1.080 174.366 175.328 0.198 0.000 1.131 435 H CA 1.630 57.757 56.048 0.130 0.000 1.166 435 H CB -0.904 28.918 29.762 0.099 0.000 1.311 435 H HN 0.449 nan 8.280 nan 0.000 0.349 436 Y N -0.492 119.880 120.300 0.120 0.000 2.409 436 Y HA 0.422 4.971 4.550 -0.001 0.000 0.321 436 Y C -1.300 174.610 175.900 0.017 0.000 1.209 436 Y CA -0.329 57.800 58.100 0.048 0.000 1.086 436 Y CB 1.751 40.233 38.460 0.037 0.000 1.320 436 Y HN 0.070 nan 8.280 nan 0.000 0.440 437 T N 5.198 119.356 114.554 -0.660 0.000 2.883 437 T HA 0.559 4.909 4.350 -0.001 0.000 0.296 437 T C -1.995 172.226 174.700 -0.799 0.000 1.117 437 T CA -0.555 61.214 62.100 -0.553 0.000 1.006 437 T CB 1.884 70.598 68.868 -0.257 0.000 1.191 437 T HN 0.775 nan 8.240 nan 0.000 0.508 438 Q N 2.205 121.731 119.800 -0.457 0.000 2.284 438 Q HA 0.610 4.949 4.340 -0.001 0.000 0.269 438 Q C -1.873 174.017 176.000 -0.183 0.000 1.026 438 Q CA -0.908 54.692 55.803 -0.338 0.000 0.831 438 Q CB 1.470 30.082 28.738 -0.211 0.000 1.322 438 Q HN 0.378 nan 8.270 nan 0.000 0.419 439 K N 1.710 122.003 120.400 -0.179 0.000 2.376 439 K HA 0.547 4.866 4.320 -0.001 0.000 0.257 439 K C -1.458 175.122 176.600 -0.032 0.000 0.939 439 K CA -0.286 55.941 56.287 -0.101 0.000 0.809 439 K CB 2.104 34.527 32.500 -0.129 0.000 1.121 439 K HN 0.556 nan 8.250 nan 0.000 0.425 440 S N 3.414 119.138 115.700 0.041 0.000 2.713 440 S HA 0.639 5.109 4.470 -0.001 0.000 0.283 440 S C -1.259 173.457 174.600 0.193 0.000 1.161 440 S CA -0.861 57.415 58.200 0.127 0.000 0.999 440 S CB 0.693 63.959 63.200 0.110 0.000 1.039 440 S HN 0.607 nan 8.310 nan 0.000 0.548 441 L N 2.174 123.580 121.223 0.305 0.000 2.565 441 L HA 0.687 5.027 4.340 -0.001 0.000 0.261 441 L C -0.959 176.178 176.870 0.445 0.000 0.932 441 L CA -0.070 54.991 54.840 0.368 0.000 0.878 441 L CB 1.175 43.491 42.059 0.427 0.000 1.333 441 L HN 0.942 nan 8.230 nan 0.000 0.409 442 S N 3.699 119.588 115.700 0.315 0.000 2.703 442 S HA 0.686 5.156 4.470 -0.001 0.000 0.273 442 S C -0.971 173.563 174.600 -0.109 0.000 1.178 442 S CA -0.855 57.303 58.200 -0.069 0.000 0.838 442 S CB 1.261 64.385 63.200 -0.126 0.000 1.178 442 S HN 0.478 nan 8.310 nan 0.000 0.494 443 L N 0.000 120.939 121.223 -0.473 0.000 2.949 443 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 443 L CA 0.000 54.744 54.840 -0.159 0.000 0.813 443 L CB 0.000 41.883 42.059 -0.293 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502