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 2fbm_1_B DATA FIRST_RESID 283 DATA SEQUENCE YRDIVVKKED GFTQIVLSTR STEKNALNTE VIKEIVNALN SAAADDSKLV DATA SEQUENCE LFSAAGSVFC CGLDFGYFVK HLRNNRNTAS LEMVDTIKNF VNTFIQFKKP DATA SEQUENCE IVVSVNGPAI GLGASILPLC DLVWANEKAW FQTPYTTFGQ SPDGCSSITF DATA SEQUENCE PKMMGKASAN EMLIAGRKLT AREACAKGLV SQVFLTGTFT QEVMIQIKEL DATA SEQUENCE ASYNPIVLEE CKALVRCNIK LELEQANERE CEVLRKIWSS AQGIESMLKI 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 283 Y HA 0.000 nan 4.550 nan 0.000 0.201 283 Y C 0.000 175.880 175.900 -0.033 0.000 1.272 283 Y CA 0.000 58.084 58.100 -0.026 0.000 1.940 283 Y CB 0.000 38.443 38.460 -0.029 0.000 1.050 284 R N -0.114 120.492 120.500 0.178 0.000 1.665 284 R HA 0.003 4.342 4.340 -0.001 0.000 0.028 284 R C 0.139 176.441 176.300 0.004 0.000 0.822 284 R CA 1.004 57.138 56.100 0.057 0.000 3.520 284 R CB -1.253 nan 30.300 nan 0.000 0.749 284 R HN 0.464 nan 8.270 nan 0.000 0.579 285 D N 0.137 120.523 120.400 -0.024 0.000 2.479 285 D HA 0.302 4.942 4.640 -0.001 0.000 0.216 285 D C 0.788 177.007 176.300 -0.136 0.000 1.110 285 D CA 1.147 55.094 54.000 -0.088 0.000 0.841 285 D CB 0.965 41.699 40.800 -0.110 0.000 1.040 285 D HN 0.784 nan 8.370 nan 0.000 0.505 286 I N -2.191 118.270 120.570 -0.182 0.000 3.042 286 I HA 0.608 4.777 4.170 -0.001 0.000 0.310 286 I C -0.971 175.030 176.117 -0.194 0.000 1.117 286 I CA -1.050 60.095 61.300 -0.259 0.000 1.003 286 I CB 2.628 40.380 38.000 -0.414 0.000 1.228 286 I HN -0.438 nan 8.210 nan 0.000 0.443 287 V N 4.005 123.818 119.914 -0.168 0.000 2.487 287 V HA 0.436 4.555 4.120 -0.001 0.000 0.298 287 V C -0.147 175.894 176.094 -0.088 0.000 1.028 287 V CA -0.674 61.582 62.300 -0.074 0.000 0.860 287 V CB 1.725 33.518 31.823 -0.050 0.000 0.991 287 V HN 0.562 nan 8.190 nan 0.000 0.427 288 V N 5.008 124.919 119.914 -0.004 0.000 2.394 288 V HA 0.486 4.605 4.120 -0.001 0.000 0.282 288 V C -0.070 176.028 176.094 0.006 0.000 1.031 288 V CA -0.659 61.646 62.300 0.008 0.000 0.881 288 V CB 1.589 33.469 31.823 0.096 0.000 0.982 288 V HN 0.831 nan 8.190 nan 0.000 0.451 289 K N 4.107 124.493 120.400 -0.023 0.000 2.535 289 K HA 0.455 4.774 4.320 -0.001 0.000 0.253 289 K C -0.760 175.776 176.600 -0.107 0.000 0.953 289 K CA -0.516 55.741 56.287 -0.050 0.000 0.863 289 K CB 1.535 34.010 32.500 -0.043 0.000 1.111 289 K HN 0.528 nan 8.250 nan 0.000 0.431 290 K N 2.781 123.113 120.400 -0.114 0.000 2.257 290 K HA 0.182 4.502 4.320 -0.001 0.000 0.270 290 K C -0.402 176.046 176.600 -0.253 0.000 1.098 290 K CA -0.254 55.936 56.287 -0.162 0.000 0.943 290 K CB 1.134 33.583 32.500 -0.085 0.000 1.316 290 K HN 0.452 nan 8.250 nan 0.000 0.447 291 E N 0.840 120.742 120.200 -0.496 0.000 2.601 291 E HA 0.144 4.494 4.350 -0.001 0.000 0.250 291 E C -0.147 176.175 176.600 -0.463 0.000 1.099 291 E CA -0.355 55.695 56.400 -0.583 0.000 0.968 291 E CB 0.616 29.766 29.700 -0.917 0.000 1.290 291 E HN 0.638 nan 8.360 nan 0.000 0.505 292 D N -0.130 120.095 120.400 -0.291 0.000 2.367 292 D HA 0.359 4.999 4.640 -0.001 0.000 0.255 292 D C 0.880 177.196 176.300 0.026 0.000 1.300 292 D CA 0.349 54.301 54.000 -0.081 0.000 0.959 292 D CB -0.902 nan 40.800 nan 0.000 1.064 292 D HN 0.693 nan 8.370 nan 0.000 0.509 293 G N 0.865 109.671 108.800 0.010 0.000 2.157 293 G HA2 0.079 4.039 3.960 -0.001 0.000 0.248 293 G HA3 0.079 4.039 3.960 -0.001 0.000 0.248 293 G C 0.250 175.292 174.900 0.237 0.000 0.979 293 G CA 0.517 45.689 45.100 0.121 0.000 0.650 293 G HN 1.809 nan 8.290 nan 0.000 0.529 294 F N -1.637 118.327 119.950 0.023 0.000 2.678 294 F HA 0.780 5.306 4.527 -0.001 0.000 0.308 294 F C -0.567 175.251 175.800 0.031 0.000 1.118 294 F CA -0.957 57.062 58.000 0.032 0.000 0.959 294 F CB 1.000 40.016 39.000 0.026 0.000 1.305 294 F HN 0.063 nan 8.300 nan 0.000 0.443 295 T N 1.853 116.479 114.554 0.120 0.000 2.829 295 T HA 0.360 4.710 4.350 -0.001 0.000 0.280 295 T C -1.267 173.524 174.700 0.152 0.000 0.999 295 T CA -0.547 61.569 62.100 0.028 0.000 0.983 295 T CB 1.621 70.526 68.868 0.062 0.000 0.968 295 T HN 0.769 nan 8.240 nan 0.000 0.446 296 Q N 3.065 122.915 119.800 0.083 0.000 2.307 296 Q HA 0.562 4.902 4.340 -0.001 0.000 0.262 296 Q C -1.195 174.796 176.000 -0.014 0.000 0.961 296 Q CA -0.608 55.253 55.803 0.096 0.000 0.882 296 Q CB 0.713 29.530 28.738 0.131 0.000 1.264 296 Q HN 0.625 nan 8.270 nan 0.000 0.446 297 I N 4.284 124.808 120.570 -0.077 0.000 2.330 297 I HA 0.309 4.478 4.170 -0.001 0.000 0.289 297 I C -0.790 175.068 176.117 -0.431 0.000 1.001 297 I CA -0.943 60.229 61.300 -0.213 0.000 1.193 297 I CB 1.685 39.597 38.000 -0.147 0.000 1.345 297 I HN 0.332 nan 8.210 nan 0.000 0.461 298 V N 7.345 127.058 119.914 -0.334 0.000 2.347 298 V HA 0.294 4.413 4.120 -0.001 0.000 0.280 298 V C 0.168 176.054 176.094 -0.347 0.000 1.021 298 V CA -0.620 61.486 62.300 -0.324 0.000 0.847 298 V CB 1.850 33.572 31.823 -0.167 0.000 0.990 298 V HN 0.548 nan 8.190 nan 0.000 0.444 299 L N 5.417 126.390 121.223 -0.417 0.000 2.385 299 L HA 0.385 4.724 4.340 -0.001 0.000 0.281 299 L C -0.023 176.721 176.870 -0.211 0.000 1.106 299 L CA 0.284 54.943 54.840 -0.302 0.000 0.856 299 L CB 1.058 42.924 42.059 -0.321 0.000 1.186 299 L HN 0.893 nan 8.230 nan 0.000 0.453 300 S N 1.016 116.616 115.700 -0.166 0.000 2.461 300 S HA 0.140 4.609 4.470 -0.001 0.000 0.216 300 S C -0.299 174.234 174.600 -0.111 0.000 1.201 300 S CA -0.676 57.450 58.200 -0.123 0.000 1.171 300 S CB 1.166 64.309 63.200 -0.094 0.000 1.169 300 S HN 0.521 nan 8.310 nan 0.000 0.456 301 T N 2.209 116.691 114.554 -0.119 0.000 2.884 301 T HA 0.300 4.649 4.350 -0.001 0.000 0.298 301 T C 1.275 175.920 174.700 -0.092 0.000 0.998 301 T CA -0.319 61.712 62.100 -0.116 0.000 1.124 301 T CB 0.389 69.174 68.868 -0.139 0.000 0.931 301 T HN 0.739 nan 8.240 nan 0.000 0.531 302 R N 2.276 122.727 120.500 -0.082 0.000 2.191 302 R HA 0.160 4.499 4.340 -0.001 0.000 0.196 302 R C 2.629 178.884 176.300 -0.074 0.000 0.991 302 R CA 0.606 56.666 56.100 -0.067 0.000 1.075 302 R CB -0.646 29.625 30.300 -0.048 0.000 1.040 302 R HN 0.580 nan 8.270 nan 0.000 0.526 303 S N 1.340 116.986 115.700 -0.090 0.000 2.440 303 S HA -0.117 4.352 4.470 -0.001 0.000 0.238 303 S C 0.989 175.508 174.600 -0.135 0.000 1.010 303 S CA 1.259 59.395 58.200 -0.107 0.000 0.972 303 S CB -0.396 62.726 63.200 -0.129 0.000 0.774 303 S HN 0.526 nan 8.310 nan 0.000 0.501 304 T N -1.023 113.444 114.554 -0.146 0.000 2.888 304 T HA 0.590 4.939 4.350 -0.001 0.000 0.288 304 T C -1.097 173.537 174.700 -0.109 0.000 1.063 304 T CA -1.084 60.925 62.100 -0.151 0.000 1.010 304 T CB 1.751 70.492 68.868 -0.212 0.000 1.214 304 T HN 0.295 nan 8.240 nan 0.000 0.533 305 E N 0.945 121.089 120.200 -0.093 0.000 2.214 305 E HA 0.305 4.654 4.350 -0.001 0.000 0.274 305 E C -0.452 176.103 176.600 -0.074 0.000 0.977 305 E CA -1.119 55.240 56.400 -0.068 0.000 0.827 305 E CB 1.003 30.677 29.700 -0.043 0.000 1.130 305 E HN 0.675 nan 8.360 nan 0.000 0.394 306 K N 1.742 122.101 120.400 -0.068 0.000 3.035 306 K HA -0.274 4.046 4.320 -0.001 0.000 0.262 306 K C -0.514 176.023 176.600 -0.105 0.000 1.024 306 K CA 0.944 57.186 56.287 -0.074 0.000 0.748 306 K CB -2.290 30.180 32.500 -0.050 0.000 1.247 306 K HN 0.970 nan 8.250 nan 0.000 0.482 307 N N -1.995 116.630 118.700 -0.125 0.000 2.708 307 N HA -0.261 4.479 4.740 -0.001 0.000 0.251 307 N C 0.251 175.660 175.510 -0.167 0.000 1.123 307 N CA 0.584 53.537 53.050 -0.161 0.000 0.739 307 N CB -0.586 37.778 38.487 -0.205 0.000 1.113 307 N HN 0.707 nan 8.380 nan 0.000 0.561 308 A N 0.310 123.038 122.820 -0.153 0.000 2.448 308 A HA 0.412 4.732 4.320 -0.001 0.000 0.239 308 A C 0.462 177.912 177.584 -0.224 0.000 1.080 308 A CA 0.225 52.160 52.037 -0.170 0.000 0.779 308 A CB 0.358 19.261 19.000 -0.162 0.000 1.026 308 A HN 0.297 nan 8.150 nan 0.000 0.499 309 L N 2.234 123.309 121.223 -0.247 0.000 2.272 309 L HA 0.373 4.712 4.340 -0.001 0.000 0.289 309 L C 0.128 176.793 176.870 -0.341 0.000 1.032 309 L CA -0.807 53.858 54.840 -0.293 0.000 0.810 309 L CB 0.991 42.862 42.059 -0.314 0.000 1.205 309 L HN 0.952 nan 8.230 nan 0.000 0.422 310 N N 0.158 118.556 118.700 -0.504 0.000 2.813 310 N HA 0.333 5.072 4.740 -0.001 0.000 0.320 310 N C 0.550 175.778 175.510 -0.469 0.000 1.315 310 N CA -0.785 51.753 53.050 -0.854 0.000 0.871 310 N CB 0.308 37.775 38.487 -1.699 0.000 1.241 310 N HN 0.303 nan 8.380 nan 0.000 0.602 311 T N -0.307 113.996 114.554 -0.419 0.000 2.788 311 T HA -0.073 4.277 4.350 -0.001 0.000 0.268 311 T C 0.931 175.561 174.700 -0.115 0.000 1.044 311 T CA 1.574 63.624 62.100 -0.084 0.000 1.139 311 T CB -0.265 68.636 68.868 0.055 0.000 0.867 311 T HN 0.503 nan 8.240 nan 0.000 0.454 312 E N 0.790 120.879 120.200 -0.185 0.000 2.047 312 E HA -0.036 4.313 4.350 -0.001 0.000 0.191 312 E C 2.409 178.936 176.600 -0.123 0.000 0.987 312 E CA 0.558 56.885 56.400 -0.121 0.000 0.799 312 E CB -0.799 28.827 29.700 -0.123 0.000 0.752 312 E HN 0.238 nan 8.360 nan 0.000 0.449 313 V N 0.994 120.789 119.914 -0.198 0.000 2.287 313 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 313 V C 2.218 178.221 176.094 -0.152 0.000 1.053 313 V CA 1.690 63.883 62.300 -0.179 0.000 1.027 313 V CB -0.498 31.187 31.823 -0.230 0.000 0.646 313 V HN 0.231 nan 8.190 nan 0.000 0.447 314 I N -0.131 120.312 120.570 -0.211 0.000 2.179 314 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 314 I C 2.589 178.699 176.117 -0.012 0.000 1.088 314 I CA 2.004 63.168 61.300 -0.226 0.000 1.357 314 I CB -0.394 37.394 38.000 -0.353 0.000 1.051 314 I HN 0.263 nan 8.210 nan 0.000 0.409 315 K N 1.081 121.481 120.400 -0.001 0.000 2.147 315 K HA -0.211 4.108 4.320 -0.001 0.000 0.205 315 K C 1.899 178.545 176.600 0.076 0.000 1.049 315 K CA 1.505 57.826 56.287 0.056 0.000 0.936 315 K CB 0.023 32.553 32.500 0.050 0.000 0.722 315 K HN 0.355 nan 8.250 nan 0.000 0.446 316 E N 0.491 120.718 120.200 0.045 0.000 2.047 316 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 316 E C 2.066 178.645 176.600 -0.035 0.000 0.987 316 E CA 1.498 57.918 56.400 0.032 0.000 0.799 316 E CB -0.155 29.511 29.700 -0.056 0.000 0.752 316 E HN 0.340 nan 8.360 nan 0.000 0.449 317 I N 0.898 121.475 120.570 0.012 0.000 2.163 317 I HA -0.292 3.877 4.170 -0.001 0.000 0.243 317 I C 2.444 178.614 176.117 0.088 0.000 1.085 317 I CA 0.919 62.282 61.300 0.106 0.000 1.347 317 I CB -0.412 37.791 38.000 0.339 0.000 1.044 317 I HN -0.014 nan 8.210 nan 0.000 0.408 318 V N 1.154 121.148 119.914 0.134 0.000 2.282 318 V HA -0.345 3.775 4.120 -0.001 0.000 0.249 318 V C 2.367 178.505 176.094 0.073 0.000 1.057 318 V CA 2.293 64.646 62.300 0.088 0.000 1.032 318 V CB -0.921 30.985 31.823 0.137 0.000 0.645 318 V HN 0.541 nan 8.190 nan 0.000 0.447 319 N N 0.262 119.026 118.700 0.106 0.000 2.043 319 N HA -0.203 4.536 4.740 -0.001 0.000 0.193 319 N C 1.930 177.529 175.510 0.149 0.000 1.037 319 N CA 1.891 55.026 53.050 0.141 0.000 0.851 319 N CB -0.127 38.488 38.487 0.213 0.000 1.027 319 N HN 0.456 nan 8.380 nan 0.000 0.422 320 A N 1.831 124.726 122.820 0.124 0.000 1.892 320 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 320 A C 2.553 180.181 177.584 0.073 0.000 1.188 320 A CA 1.236 53.325 52.037 0.086 0.000 0.631 320 A CB -0.926 18.041 19.000 -0.054 0.000 0.822 320 A HN 0.357 nan 8.150 nan 0.000 0.447 321 L N -0.656 120.576 121.223 0.015 0.000 1.989 321 L HA -0.268 4.072 4.340 -0.001 0.000 0.211 321 L C 2.439 179.439 176.870 0.217 0.000 1.071 321 L CA 2.019 56.851 54.840 -0.012 0.000 0.749 321 L CB -0.833 41.055 42.059 -0.285 0.000 0.890 321 L HN 0.534 nan 8.230 nan 0.000 0.431 322 N N -0.786 118.001 118.700 0.145 0.000 2.104 322 N HA -0.188 4.551 4.740 -0.001 0.000 0.190 322 N C 1.909 177.490 175.510 0.119 0.000 1.024 322 N CA 1.438 54.569 53.050 0.136 0.000 0.853 322 N CB -0.105 38.435 38.487 0.088 0.000 1.008 322 N HN 0.201 nan 8.380 nan 0.000 0.424 323 S N 0.877 116.646 115.700 0.115 0.000 2.351 323 S HA -0.191 4.279 4.470 -0.001 0.000 0.220 323 S C 2.247 176.911 174.600 0.107 0.000 1.035 323 S CA 1.250 59.509 58.200 0.098 0.000 1.031 323 S CB -0.534 62.731 63.200 0.107 0.000 0.928 323 S HN 0.499 nan 8.310 nan 0.000 0.433 324 A N 1.677 124.589 122.820 0.154 0.000 1.917 324 A HA -0.058 4.261 4.320 -0.001 0.000 0.219 324 A C 2.359 180.046 177.584 0.173 0.000 1.182 324 A CA 1.983 54.133 52.037 0.189 0.000 0.633 324 A CB -1.203 17.954 19.000 0.262 0.000 0.819 324 A HN 0.567 nan 8.150 nan 0.000 0.448 325 A N -0.659 122.259 122.820 0.164 0.000 2.024 325 A HA 0.149 4.468 4.320 -0.001 0.000 0.220 325 A C 2.305 179.848 177.584 -0.068 0.000 1.164 325 A CA 2.077 54.049 52.037 -0.109 0.000 0.643 325 A CB -0.670 18.218 19.000 -0.186 0.000 0.806 325 A HN 1.147 nan 8.150 nan 0.000 0.451 326 A N -0.991 121.828 122.820 -0.002 0.000 2.147 326 A HA 0.179 4.498 4.320 -0.001 0.000 0.211 326 A C 0.668 178.255 177.584 0.004 0.000 1.160 326 A CA 0.063 52.098 52.037 -0.005 0.000 0.781 326 A CB -0.135 18.869 19.000 0.008 0.000 0.842 326 A HN 0.408 nan 8.150 nan 0.000 0.475 327 D N 1.080 121.493 120.400 0.021 0.000 2.370 327 D HA 0.044 4.683 4.640 -0.001 0.000 0.235 327 D C 0.261 176.568 176.300 0.012 0.000 1.228 327 D CA 0.770 54.782 54.000 0.021 0.000 0.884 327 D CB 0.467 41.291 40.800 0.040 0.000 1.201 327 D HN 0.441 nan 8.370 nan 0.000 0.456 328 D N -1.761 118.645 120.400 0.010 0.000 2.324 328 D HA -0.068 4.572 4.640 -0.001 0.000 0.235 328 D C 0.272 176.588 176.300 0.025 0.000 1.095 328 D CA -0.260 53.747 54.000 0.012 0.000 0.871 328 D CB -0.463 40.341 40.800 0.007 0.000 0.906 328 D HN 0.117 nan 8.370 nan 0.000 0.522 329 S N -0.279 115.443 115.700 0.037 0.000 2.564 329 S HA 0.144 4.613 4.470 -0.001 0.000 0.278 329 S C 0.913 175.564 174.600 0.086 0.000 1.333 329 S CA -0.671 57.569 58.200 0.068 0.000 1.048 329 S CB 1.762 65.013 63.200 0.085 0.000 0.900 329 S HN 0.103 nan 8.310 nan 0.000 0.505 330 K N 0.769 121.236 120.400 0.112 0.000 2.243 330 K HA 0.176 4.496 4.320 -0.001 0.000 0.201 330 K C 0.100 176.773 176.600 0.121 0.000 1.051 330 K CA 0.629 56.978 56.287 0.102 0.000 0.970 330 K CB -0.532 32.034 32.500 0.109 0.000 0.755 330 K HN 0.735 nan 8.250 nan 0.000 0.465 331 L N -4.109 117.214 121.223 0.167 0.000 2.671 331 L HA 0.499 4.838 4.340 -0.001 0.000 0.259 331 L C -0.910 176.096 176.870 0.227 0.000 1.021 331 L CA -1.218 53.730 54.840 0.179 0.000 0.871 331 L CB 1.334 43.467 42.059 0.123 0.000 1.472 331 L HN -0.399 nan 8.230 nan 0.000 0.410 332 V N 1.809 121.854 119.914 0.218 0.000 2.483 332 V HA 0.577 4.696 4.120 -0.001 0.000 0.295 332 V C -0.521 175.646 176.094 0.122 0.000 1.035 332 V CA -0.423 61.991 62.300 0.190 0.000 0.896 332 V CB 1.568 33.476 31.823 0.141 0.000 0.986 332 V HN 0.753 nan 8.190 nan 0.000 0.447 333 L N 5.517 126.830 121.223 0.151 0.000 2.265 333 L HA 0.555 4.895 4.340 -0.001 0.000 0.289 333 L C -0.937 176.011 176.870 0.130 0.000 1.033 333 L CA 0.047 54.933 54.840 0.077 0.000 0.814 333 L CB 0.733 42.826 42.059 0.056 0.000 1.203 333 L HN 0.545 nan 8.230 nan 0.000 0.423 334 F N 5.440 125.399 119.950 0.014 0.000 2.385 334 F HA 0.660 5.186 4.527 -0.001 0.000 0.360 334 F C 0.234 176.126 175.800 0.154 0.000 1.122 334 F CA 0.168 58.215 58.000 0.077 0.000 1.090 334 F CB 1.066 40.132 39.000 0.110 0.000 1.150 334 F HN 0.718 nan 8.300 nan 0.000 0.472 335 S N 4.461 120.046 115.700 -0.192 0.000 2.806 335 S HA 0.992 5.461 4.470 -0.001 0.000 0.306 335 S C -1.007 173.513 174.600 -0.133 0.000 1.167 335 S CA -0.592 57.632 58.200 0.039 0.000 0.847 335 S CB 1.640 64.874 63.200 0.057 0.000 1.216 335 S HN 1.017 nan 8.310 nan 0.000 0.532 336 A N -0.307 122.536 122.820 0.039 0.000 2.587 336 A HA 0.953 5.272 4.320 -0.001 0.000 0.293 336 A C -0.681 176.893 177.584 -0.017 0.000 1.087 336 A CA -0.555 51.430 52.037 -0.086 0.000 0.692 336 A CB 1.129 20.001 19.000 -0.214 0.000 1.291 336 A HN 1.866 nan 8.150 nan 0.000 0.407 337 A N -0.156 122.625 122.820 -0.064 0.000 2.355 337 A HA 1.002 5.321 4.320 -0.001 0.000 0.324 337 A C 0.506 178.064 177.584 -0.043 0.000 1.117 337 A CA 0.215 52.231 52.037 -0.034 0.000 0.785 337 A CB 1.018 19.992 19.000 -0.043 0.000 1.254 337 A HN 2.915 nan 8.150 nan 0.000 0.453 338 G N -0.177 108.608 108.800 -0.026 0.000 2.483 338 G HA2 0.197 4.156 3.960 -0.001 0.000 0.521 338 G HA3 0.197 4.156 3.960 -0.001 0.000 0.521 338 G C 0.795 175.676 174.900 -0.032 0.000 1.278 338 G CA 0.540 45.620 45.100 -0.033 0.000 0.965 338 G HN 2.025 nan 8.290 nan 0.000 0.504 339 S N -1.652 114.024 115.700 -0.040 0.000 2.425 339 S HA 0.410 4.879 4.470 -0.001 0.000 0.225 339 S C 1.245 175.799 174.600 -0.077 0.000 1.024 339 S CA 1.691 59.864 58.200 -0.045 0.000 0.951 339 S CB 0.240 63.422 63.200 -0.031 0.000 0.796 339 S HN 2.079 nan 8.310 nan 0.000 0.498 340 V N 0.877 120.741 119.914 -0.084 0.000 2.769 340 V HA 0.590 4.709 4.120 -0.001 0.000 0.312 340 V C 0.562 176.624 176.094 -0.054 0.000 1.058 340 V CA -1.060 61.170 62.300 -0.116 0.000 0.952 340 V CB 1.553 33.294 31.823 -0.138 0.000 1.019 340 V HN 0.335 nan 8.190 nan 0.000 0.445 341 F N 4.546 124.385 119.950 -0.184 0.000 2.149 341 F HA 0.334 4.861 4.527 -0.001 0.000 0.294 341 F C 0.698 176.469 175.800 -0.049 0.000 1.095 341 F CA 1.047 58.987 58.000 -0.100 0.000 1.276 341 F CB 0.212 39.149 39.000 -0.106 0.000 1.023 341 F HN 0.645 nan 8.300 nan 0.000 0.480 342 C N 1.386 120.604 119.300 -0.137 0.000 3.073 342 C HA 0.241 4.700 4.460 -0.001 0.000 0.412 342 C C 0.961 175.932 174.990 -0.033 0.000 1.040 342 C CA -1.185 57.727 59.018 -0.176 0.000 1.254 342 C CB -0.709 26.876 27.740 -0.259 0.000 1.642 342 C HN 0.656 nan 8.230 nan 0.000 0.530 343 C N 3.922 123.192 119.300 -0.051 0.000 2.613 343 C HA 0.621 5.081 4.460 -0.001 0.000 0.273 343 C C 1.542 176.568 174.990 0.060 0.000 1.304 343 C CA 0.666 59.689 59.018 0.008 0.000 1.702 343 C CB -1.970 25.775 27.740 0.009 0.000 1.792 343 C HN 2.310 nan 8.230 nan 0.000 0.588 344 G N 1.177 109.990 108.800 0.021 0.000 2.527 344 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.227 344 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.227 344 G C -0.549 174.265 174.900 -0.143 0.000 1.291 344 G CA -0.296 44.817 45.100 0.021 0.000 0.904 344 G HN 0.676 nan 8.290 nan 0.000 0.577 345 L N 1.109 122.158 121.223 -0.290 0.000 2.540 345 L HA 0.164 4.504 4.340 -0.001 0.000 0.276 345 L C 0.537 177.005 176.870 -0.669 0.000 1.212 345 L CA 0.022 54.508 54.840 -0.590 0.000 0.893 345 L CB 0.366 41.783 42.059 -1.070 0.000 1.138 345 L HN 0.598 nan 8.230 nan 0.000 0.491 346 D N 3.154 123.324 120.400 -0.383 0.000 2.416 346 D HA 0.032 4.672 4.640 -0.001 0.000 0.240 346 D C 0.644 176.863 176.300 -0.136 0.000 1.250 346 D CA 0.036 53.878 54.000 -0.263 0.000 0.967 346 D CB 0.345 40.970 40.800 -0.291 0.000 1.059 346 D HN 0.239 nan 8.370 nan 0.000 0.512 347 F N 1.270 121.232 119.950 0.020 0.000 2.456 347 F HA 0.146 4.673 4.527 -0.001 0.000 0.298 347 F C 2.521 178.333 175.800 0.019 0.000 1.104 347 F CA 0.467 58.476 58.000 0.015 0.000 1.435 347 F CB -0.254 38.664 39.000 -0.135 0.000 1.078 347 F HN 0.453 nan 8.300 nan 0.000 0.546 348 G N -0.919 107.980 108.800 0.163 0.000 2.422 348 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.218 348 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.218 348 G C 1.600 176.531 174.900 0.051 0.000 1.146 348 G CA 0.748 45.902 45.100 0.089 0.000 0.769 348 G HN 0.413 nan 8.290 nan 0.000 0.547 349 Y N 0.480 120.694 120.300 -0.143 0.000 2.163 349 Y HA 0.001 4.551 4.550 -0.001 0.000 0.288 349 Y C 2.363 178.075 175.900 -0.313 0.000 1.136 349 Y CA 1.558 59.479 58.100 -0.299 0.000 1.147 349 Y CB -0.279 37.880 38.460 -0.502 0.000 0.987 349 Y HN 0.174 nan 8.280 nan 0.000 0.509 350 F N -1.601 118.381 119.950 0.053 0.000 2.206 350 F HA -0.156 4.371 4.527 -0.001 0.000 0.298 350 F C 2.531 178.367 175.800 0.060 0.000 1.090 350 F CA 1.177 59.176 58.000 -0.002 0.000 1.323 350 F CB -0.599 38.383 39.000 -0.029 0.000 1.028 350 F HN -0.052 nan 8.300 nan 0.000 0.492 351 V N 0.814 120.840 119.914 0.188 0.000 2.490 351 V HA -0.310 3.809 4.120 -0.001 0.000 0.250 351 V C 2.545 178.674 176.094 0.059 0.000 1.061 351 V CA 2.353 64.710 62.300 0.096 0.000 1.064 351 V CB -0.758 31.102 31.823 0.062 0.000 0.670 351 V HN 0.355 nan 8.190 nan 0.000 0.461 352 K N 0.543 120.955 120.400 0.020 0.000 1.978 352 K HA -0.274 4.045 4.320 -0.001 0.000 0.214 352 K C 2.052 178.662 176.600 0.016 0.000 1.049 352 K CA 2.055 58.326 56.287 -0.027 0.000 0.939 352 K CB -1.570 nan 32.500 nan 0.000 0.721 352 K HN 0.929 nan 8.250 nan 0.000 0.441 353 H N -0.062 118.911 119.070 -0.162 0.000 2.524 353 H HA 0.118 4.674 4.556 -0.001 0.000 0.282 353 H C 1.843 177.144 175.328 -0.044 0.000 1.016 353 H CA 1.245 57.219 56.048 -0.123 0.000 1.270 353 H CB -0.333 29.321 29.762 -0.180 0.000 1.394 353 H HN 0.240 nan 8.280 nan 0.000 0.568 354 L N 0.769 121.932 121.223 -0.099 0.000 2.313 354 L HA 0.019 4.358 4.340 -0.001 0.000 0.214 354 L C 3.244 180.074 176.870 -0.068 0.000 1.119 354 L CA 1.590 56.342 54.840 -0.146 0.000 0.809 354 L CB -0.712 41.315 42.059 -0.053 0.000 0.933 354 L HN 0.436 nan 8.230 nan 0.000 0.449 355 R N 0.053 120.533 120.500 -0.032 0.000 2.073 355 R HA -0.144 4.196 4.340 -0.001 0.000 0.234 355 R C 1.975 178.260 176.300 -0.024 0.000 1.134 355 R CA 1.995 58.083 56.100 -0.019 0.000 0.952 355 R CB -2.291 nan 30.300 nan 0.000 0.850 355 R HN 0.609 nan 8.270 nan 0.000 0.433 356 N N 0.610 119.291 118.700 -0.032 0.000 2.197 356 N HA -0.056 4.683 4.740 -0.001 0.000 0.184 356 N C 1.148 176.638 175.510 -0.033 0.000 1.030 356 N CA 0.834 53.867 53.050 -0.028 0.000 0.851 356 N CB -0.134 nan 38.487 nan 0.000 1.003 356 N HN 0.488 nan 8.380 nan 0.000 0.430 357 N N 0.408 119.077 118.700 -0.052 0.000 3.194 357 N HA 0.319 5.058 4.740 -0.001 0.000 0.271 357 N C 1.033 176.504 175.510 -0.064 0.000 1.308 357 N CA 0.007 53.026 53.050 -0.052 0.000 1.042 357 N CB 0.433 38.888 38.487 -0.052 0.000 1.310 357 N HN 0.523 nan 8.380 nan 0.000 0.502 358 R N 0.468 120.944 120.500 -0.040 0.000 2.357 358 R HA -0.055 4.284 4.340 -0.001 0.000 0.202 358 R C 1.575 177.867 176.300 -0.013 0.000 1.047 358 R CA 1.577 57.660 56.100 -0.029 0.000 1.034 358 R CB -1.787 nan 30.300 nan 0.000 0.875 358 R HN 0.636 nan 8.270 nan 0.000 0.473 359 N N -1.403 117.288 118.700 -0.015 0.000 2.428 359 N HA -0.066 4.673 4.740 -0.001 0.000 0.181 359 N C 1.990 177.499 175.510 -0.002 0.000 1.028 359 N CA 1.294 54.343 53.050 -0.002 0.000 0.877 359 N CB -0.140 nan 38.487 nan 0.000 1.064 359 N HN 0.376 nan 8.380 nan 0.000 0.434 360 T N -1.278 113.266 114.554 -0.017 0.000 3.022 360 T HA 0.485 4.835 4.350 -0.001 0.000 0.250 360 T C 2.047 176.730 174.700 -0.028 0.000 1.060 360 T CA 1.058 63.153 62.100 -0.009 0.000 1.013 360 T CB -0.305 68.562 68.868 -0.002 0.000 0.982 360 T HN 0.534 nan 8.240 nan 0.000 0.508 361 A N 1.150 123.911 122.820 -0.098 0.000 1.929 361 A HA 0.020 4.339 4.320 -0.001 0.000 0.216 361 A C 2.511 180.026 177.584 -0.115 0.000 1.176 361 A CA 1.908 53.799 52.037 -0.243 0.000 0.628 361 A CB -0.764 17.923 19.000 -0.521 0.000 0.816 361 A HN 0.631 nan 8.150 nan 0.000 0.444 362 S N 0.217 115.903 115.700 -0.024 0.000 2.348 362 S HA -0.151 4.318 4.470 -0.001 0.000 0.221 362 S C 1.721 176.391 174.600 0.117 0.000 1.033 362 S CA 1.540 59.798 58.200 0.096 0.000 1.010 362 S CB -0.693 62.590 63.200 0.137 0.000 0.891 362 S HN 0.217 nan 8.310 nan 0.000 0.442 363 L N 2.117 123.386 121.223 0.077 0.000 2.081 363 L HA -0.019 4.320 4.340 -0.001 0.000 0.212 363 L C 2.706 179.632 176.870 0.093 0.000 1.080 363 L CA 1.598 56.484 54.840 0.076 0.000 0.754 363 L CB -1.674 40.416 42.059 0.051 0.000 0.893 363 L HN 0.481 nan 8.230 nan 0.000 0.433 364 E N -1.131 119.130 120.200 0.102 0.000 2.047 364 E HA -0.233 4.116 4.350 -0.001 0.000 0.191 364 E C 2.250 178.957 176.600 0.179 0.000 0.987 364 E CA 1.077 57.563 56.400 0.144 0.000 0.799 364 E CB -0.107 29.700 29.700 0.177 0.000 0.752 364 E HN 0.377 nan 8.360 nan 0.000 0.449 365 M N 0.443 120.156 119.600 0.189 0.000 2.080 365 M HA -0.182 4.298 4.480 -0.001 0.000 0.260 365 M C 2.151 178.500 176.300 0.082 0.000 1.068 365 M CA 1.384 56.728 55.300 0.073 0.000 1.109 365 M CB 0.059 32.612 32.600 -0.078 0.000 1.342 365 M HN 0.014 nan 8.290 nan 0.000 0.405 366 V N 0.504 120.522 119.914 0.174 0.000 2.515 366 V HA -0.269 3.850 4.120 -0.001 0.000 0.250 366 V C 2.150 178.317 176.094 0.121 0.000 1.058 366 V CA 2.112 64.519 62.300 0.178 0.000 1.064 366 V CB -0.886 31.023 31.823 0.143 0.000 0.675 366 V HN 0.579 nan 8.190 nan 0.000 0.461 367 D N -0.233 120.234 120.400 0.111 0.000 2.144 367 D HA -0.147 4.492 4.640 -0.001 0.000 0.200 367 D C 2.110 178.480 176.300 0.116 0.000 0.978 367 D CA 1.783 55.843 54.000 0.101 0.000 0.833 367 D CB 0.191 41.048 40.800 0.094 0.000 0.961 367 D HN 0.413 nan 8.370 nan 0.000 0.470 368 T N 0.827 115.456 114.554 0.125 0.000 2.737 368 T HA -0.064 4.285 4.350 -0.001 0.000 0.265 368 T C 2.216 177.011 174.700 0.159 0.000 1.038 368 T CA 0.712 62.892 62.100 0.133 0.000 1.144 368 T CB -0.088 68.862 68.868 0.135 0.000 0.866 368 T HN 0.172 nan 8.240 nan 0.000 0.434 369 I N 0.833 121.487 120.570 0.140 0.000 2.163 369 I HA -0.184 3.985 4.170 -0.001 0.000 0.243 369 I C 2.689 178.940 176.117 0.223 0.000 1.085 369 I CA 1.315 62.728 61.300 0.190 0.000 1.347 369 I CB -0.305 37.792 38.000 0.161 0.000 1.044 369 I HN 0.158 nan 8.210 nan 0.000 0.408 370 K N 0.967 121.459 120.400 0.153 0.000 2.097 370 K HA -0.248 4.071 4.320 -0.001 0.000 0.206 370 K C 1.989 178.669 176.600 0.134 0.000 1.049 370 K CA 1.698 58.057 56.287 0.120 0.000 0.933 370 K CB -0.262 32.287 32.500 0.082 0.000 0.717 370 K HN 0.391 nan 8.250 nan 0.000 0.442 371 N N 0.109 118.901 118.700 0.154 0.000 2.216 371 N HA -0.170 4.569 4.740 -0.001 0.000 0.183 371 N C 1.927 177.560 175.510 0.205 0.000 1.017 371 N CA 0.744 53.884 53.050 0.150 0.000 0.861 371 N CB -0.169 38.398 38.487 0.134 0.000 0.986 371 N HN 0.126 nan 8.380 nan 0.000 0.428 372 F N 2.191 122.201 119.950 0.101 0.000 2.095 372 F HA -0.135 4.392 4.527 -0.001 0.000 0.298 372 F C 2.229 178.176 175.800 0.245 0.000 1.104 372 F CA 1.192 59.279 58.000 0.145 0.000 1.232 372 F CB -0.568 38.516 39.000 0.139 0.000 0.987 372 F HN -0.162 nan 8.300 nan 0.000 0.475 373 V N 0.567 120.572 119.914 0.152 0.000 2.307 373 V HA -0.312 3.807 4.120 -0.001 0.000 0.245 373 V C 2.207 178.352 176.094 0.085 0.000 1.045 373 V CA 2.127 64.458 62.300 0.051 0.000 1.024 373 V CB -1.073 30.789 31.823 0.064 0.000 0.651 373 V HN 0.396 nan 8.190 nan 0.000 0.449 374 N N 0.389 119.138 118.700 0.081 0.000 2.137 374 N HA -0.185 4.555 4.740 -0.001 0.000 0.190 374 N C 1.756 177.297 175.510 0.052 0.000 1.017 374 N CA 2.086 55.176 53.050 0.067 0.000 0.859 374 N CB -0.344 38.181 38.487 0.063 0.000 1.002 374 N HN 0.520 nan 8.380 nan 0.000 0.428 375 T N -0.436 114.126 114.554 0.012 0.000 2.720 375 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 375 T C 1.512 176.128 174.700 -0.141 0.000 1.037 375 T CA 1.408 63.460 62.100 -0.080 0.000 1.144 375 T CB -0.535 68.224 68.868 -0.181 0.000 0.864 375 T HN 0.211 nan 8.240 nan 0.000 0.444 376 F N 0.945 120.793 119.950 -0.170 0.000 2.113 376 F HA 0.093 4.619 4.527 -0.001 0.000 0.297 376 F C 2.277 178.061 175.800 -0.026 0.000 1.103 376 F CA 0.647 58.550 58.000 -0.161 0.000 1.248 376 F CB -0.680 38.155 39.000 -0.275 0.000 0.999 376 F HN 0.072 nan 8.300 nan 0.000 0.475 377 I N -0.180 120.486 120.570 0.161 0.000 2.185 377 I HA -0.332 3.838 4.170 -0.001 0.000 0.246 377 I C 2.197 178.373 176.117 0.099 0.000 1.088 377 I CA 1.265 62.628 61.300 0.105 0.000 1.347 377 I CB -0.480 37.561 38.000 0.069 0.000 1.041 377 I HN 0.228 nan 8.210 nan 0.000 0.415 378 Q N -0.128 119.730 119.800 0.097 0.000 2.331 378 Q HA 0.061 4.401 4.340 -0.001 0.000 0.203 378 Q C 0.574 176.626 176.000 0.086 0.000 0.944 378 Q CA 0.219 56.066 55.803 0.073 0.000 0.892 378 Q CB -0.275 28.494 28.738 0.052 0.000 0.983 378 Q HN 0.330 nan 8.270 nan 0.000 0.482 379 F N 1.940 121.867 119.950 -0.039 0.000 2.602 379 F HA -0.086 4.440 4.527 -0.001 0.000 0.385 379 F C 1.250 177.039 175.800 -0.018 0.000 1.063 379 F CA 0.594 58.565 58.000 -0.048 0.000 1.233 379 F CB 0.708 39.653 39.000 -0.092 0.000 1.067 379 F HN -0.217 nan 8.300 nan 0.000 0.564 380 K N 3.765 123.911 120.400 -0.423 0.000 2.284 380 K HA 0.040 4.359 4.320 -0.001 0.000 0.198 380 K C -0.003 176.501 176.600 -0.160 0.000 1.048 380 K CA 0.487 56.640 56.287 -0.224 0.000 0.987 380 K CB 0.163 32.530 32.500 -0.222 0.000 0.800 380 K HN 0.500 nan 8.250 nan 0.000 0.486 381 K N 0.782 121.028 120.400 -0.256 0.000 2.087 381 K HA 0.346 4.666 4.320 -0.001 0.000 0.255 381 K C -2.699 174.009 176.600 0.179 0.000 0.988 381 K CA -2.283 53.995 56.287 -0.015 0.000 0.915 381 K CB 0.376 32.871 32.500 -0.008 0.000 1.043 381 K HN -0.301 nan 8.250 nan 0.000 0.457 382 P HA 0.058 nan 4.420 nan 0.000 0.268 382 P C -0.750 176.649 177.300 0.165 0.000 1.205 382 P CA 0.192 63.374 63.100 0.137 0.000 0.771 382 P CB 0.367 32.119 31.700 0.086 0.000 0.858 383 I N 2.635 123.271 120.570 0.110 0.000 2.382 383 I HA 0.243 4.412 4.170 -0.001 0.000 0.286 383 I C -0.389 175.701 176.117 -0.046 0.000 1.002 383 I CA -0.988 60.338 61.300 0.044 0.000 1.135 383 I CB 1.733 39.732 38.000 -0.001 0.000 1.288 383 I HN -0.047 nan 8.210 nan 0.000 0.448 384 V N 7.114 126.956 119.914 -0.121 0.000 2.394 384 V HA 0.324 4.444 4.120 -0.001 0.000 0.282 384 V C -0.026 175.946 176.094 -0.204 0.000 1.031 384 V CA -0.652 61.448 62.300 -0.333 0.000 0.881 384 V CB 2.071 33.495 31.823 -0.666 0.000 0.982 384 V HN 0.500 nan 8.190 nan 0.000 0.451 385 V N 4.743 124.544 119.914 -0.188 0.000 2.483 385 V HA 0.714 4.834 4.120 -0.001 0.000 0.295 385 V C 0.045 176.124 176.094 -0.024 0.000 1.035 385 V CA 0.056 62.364 62.300 0.014 0.000 0.896 385 V CB 2.153 34.038 31.823 0.102 0.000 0.986 385 V HN 0.910 nan 8.190 nan 0.000 0.447 386 S N 5.327 121.098 115.700 0.119 0.000 2.530 386 S HA 0.663 5.132 4.470 -0.001 0.000 0.322 386 S C -0.998 173.736 174.600 0.224 0.000 1.085 386 S CA -0.549 57.773 58.200 0.202 0.000 1.096 386 S CB 1.067 64.362 63.200 0.158 0.000 0.988 386 S HN 0.814 nan 8.310 nan 0.000 0.466 387 V N 6.449 126.454 119.914 0.152 0.000 2.313 387 V HA 0.410 4.529 4.120 -0.001 0.000 0.278 387 V C 0.782 176.810 176.094 -0.110 0.000 1.017 387 V CA -0.572 61.634 62.300 -0.156 0.000 0.823 387 V CB 0.974 32.605 31.823 -0.320 0.000 1.010 387 V HN 0.998 nan 8.190 nan 0.000 0.443 388 N N 2.992 121.649 118.700 -0.070 0.000 2.214 388 N HA 0.405 5.144 4.740 -0.001 0.000 0.214 388 N C 0.459 175.831 175.510 -0.230 0.000 1.132 388 N CA 0.425 53.284 53.050 -0.319 0.000 0.856 388 N CB 0.626 39.063 38.487 -0.084 0.000 1.020 388 N HN 0.860 nan 8.380 nan 0.000 0.509 389 G N 0.220 108.902 108.800 -0.198 0.000 2.489 389 G HA2 0.268 4.227 3.960 -0.001 0.000 0.305 389 G HA3 0.268 4.227 3.960 -0.001 0.000 0.305 389 G C -3.132 171.500 174.900 -0.447 0.000 1.311 389 G CA -0.734 44.206 45.100 -0.267 0.000 0.813 389 G HN -0.155 nan 8.290 nan 0.000 0.480 390 P HA 0.392 nan 4.420 nan 0.000 0.265 390 P C -0.469 176.464 177.300 -0.612 0.000 1.187 390 P CA 0.375 62.812 63.100 -1.106 0.000 0.766 390 P CB 1.042 31.789 31.700 -1.587 0.000 0.820 391 A N 3.965 126.402 122.820 -0.637 0.000 2.311 391 A HA 0.671 4.991 4.320 -0.001 0.000 0.306 391 A C -0.653 176.888 177.584 -0.072 0.000 1.189 391 A CA -0.527 51.411 52.037 -0.165 0.000 0.791 391 A CB 0.212 19.145 19.000 -0.112 0.000 1.172 391 A HN 0.436 nan 8.150 nan 0.000 0.481 392 I N 2.316 122.913 120.570 0.045 0.000 2.545 392 I HA 0.625 4.795 4.170 -0.001 0.000 0.292 392 I C 1.023 177.276 176.117 0.227 0.000 1.040 392 I CA 0.136 61.513 61.300 0.130 0.000 1.068 392 I CB 2.078 40.160 38.000 0.137 0.000 1.251 392 I HN 1.091 nan 8.210 nan 0.000 0.424 393 G N 4.170 113.113 108.800 0.240 0.000 2.583 393 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.292 393 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.292 393 G C 0.549 175.644 174.900 0.325 0.000 1.203 393 G CA 0.594 45.909 45.100 0.359 0.000 0.987 393 G HN 0.688 nan 8.290 nan 0.000 0.554 394 L N 2.325 123.762 121.223 0.357 0.000 2.353 394 L HA 0.243 4.583 4.340 -0.001 0.000 0.220 394 L C 2.804 179.813 176.870 0.231 0.000 1.133 394 L CA 2.989 57.998 54.840 0.282 0.000 0.798 394 L CB -0.868 41.337 42.059 0.244 0.000 0.922 394 L HN 1.039 nan 8.230 nan 0.000 0.445 395 G N -1.216 107.716 108.800 0.220 0.000 2.443 395 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.219 395 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.219 395 G C 1.468 176.559 174.900 0.319 0.000 1.131 395 G CA 0.638 45.893 45.100 0.258 0.000 0.775 395 G HN 0.595 nan 8.290 nan 0.000 0.547 396 A N 0.900 123.890 122.820 0.284 0.000 1.924 396 A HA 0.190 4.509 4.320 -0.001 0.000 0.211 396 A C 2.612 180.397 177.584 0.334 0.000 1.198 396 A CA 1.731 53.974 52.037 0.343 0.000 0.657 396 A CB -0.453 18.776 19.000 0.382 0.000 0.852 396 A HN 0.609 nan 8.150 nan 0.000 0.454 397 S N 0.678 116.539 115.700 0.268 0.000 2.489 397 S HA -0.068 4.402 4.470 -0.001 0.000 0.228 397 S C 1.589 176.233 174.600 0.073 0.000 0.995 397 S CA 1.042 59.354 58.200 0.186 0.000 0.934 397 S CB -0.777 62.470 63.200 0.079 0.000 0.771 397 S HN 0.643 nan 8.310 nan 0.000 0.522 398 I N 0.152 120.710 120.570 -0.021 0.000 3.111 398 I HA 0.167 4.337 4.170 -0.001 0.000 0.272 398 I C 1.890 177.847 176.117 -0.266 0.000 1.268 398 I CA 0.487 61.609 61.300 -0.296 0.000 1.467 398 I CB -0.926 36.661 38.000 -0.688 0.000 1.087 398 I HN 0.174 nan 8.210 nan 0.000 0.467 399 L N 0.935 122.122 121.223 -0.059 0.000 2.042 399 L HA -0.089 4.251 4.340 -0.001 0.000 0.210 399 L C -0.034 176.808 176.870 -0.047 0.000 1.076 399 L CA 1.487 56.296 54.840 -0.052 0.000 0.749 399 L CB -2.142 39.921 42.059 0.007 0.000 0.893 399 L HN 0.249 nan 8.230 nan 0.000 0.432 400 P HA -0.129 nan 4.420 nan 0.000 0.228 400 P C 1.650 178.954 177.300 0.007 0.000 1.151 400 P CA 1.134 64.253 63.100 0.031 0.000 0.770 400 P CB 0.047 31.825 31.700 0.131 0.000 0.786 401 L N -2.481 118.718 121.223 -0.040 0.000 2.418 401 L HA -0.006 4.333 4.340 -0.001 0.000 0.218 401 L C 1.223 178.108 176.870 0.024 0.000 1.125 401 L CA 0.253 55.079 54.840 -0.024 0.000 0.835 401 L CB -0.635 41.362 42.059 -0.104 0.000 0.953 401 L HN 0.025 nan 8.230 nan 0.000 0.454 402 C N -0.280 119.014 119.300 -0.011 0.000 2.411 402 C HA 0.111 4.570 4.460 -0.001 0.000 0.358 402 C C 1.773 176.768 174.990 0.009 0.000 1.349 402 C CA -0.730 58.299 59.018 0.018 0.000 2.326 402 C CB 1.070 28.798 27.740 -0.020 0.000 2.166 402 C HN 0.392 nan 8.230 nan 0.000 0.609 403 D N -0.470 119.930 120.400 -0.001 0.000 2.323 403 D HA 0.202 4.841 4.640 -0.001 0.000 0.218 403 D C -0.125 176.159 176.300 -0.026 0.000 0.973 403 D CA 1.081 55.081 54.000 0.001 0.000 0.890 403 D CB 0.311 41.126 40.800 0.024 0.000 1.011 403 D HN 0.358 nan 8.370 nan 0.000 0.499 404 L N 0.744 121.904 121.223 -0.104 0.000 2.422 404 L HA 0.423 4.763 4.340 -0.001 0.000 0.264 404 L C -1.148 175.576 176.870 -0.244 0.000 0.984 404 L CA -0.814 53.938 54.840 -0.147 0.000 0.819 404 L CB 3.428 45.345 42.059 -0.237 0.000 1.330 404 L HN -0.353 nan 8.230 nan 0.000 0.410 405 V N 0.819 120.682 119.914 -0.085 0.000 2.419 405 V HA 0.376 4.495 4.120 -0.001 0.000 0.287 405 V C -1.249 175.014 176.094 0.281 0.000 1.017 405 V CA -0.477 61.813 62.300 -0.016 0.000 0.844 405 V CB 1.414 33.219 31.823 -0.029 0.000 1.011 405 V HN 0.524 nan 8.190 nan 0.000 0.429 406 W N 3.366 124.759 121.300 0.155 0.000 2.349 406 W HA 0.822 5.481 4.660 -0.001 0.000 0.309 406 W C 0.184 176.894 176.519 0.318 0.000 1.083 406 W CA -1.235 56.301 57.345 0.319 0.000 1.224 406 W CB 1.672 31.240 29.460 0.180 0.000 1.256 406 W HN 0.593 nan 8.180 nan 0.000 0.461 407 A N 3.814 127.014 122.820 0.633 0.000 2.365 407 A HA 0.418 4.737 4.320 -0.001 0.000 0.318 407 A C -0.123 177.684 177.584 0.372 0.000 1.091 407 A CA -0.806 51.480 52.037 0.416 0.000 0.763 407 A CB 1.147 20.379 19.000 0.387 0.000 1.248 407 A HN 0.545 nan 8.150 nan 0.000 0.442 408 N N 1.303 119.907 118.700 -0.159 0.000 2.458 408 N HA -0.058 4.681 4.740 -0.001 0.000 0.258 408 N C 1.228 176.734 175.510 -0.007 0.000 1.219 408 N CA 0.717 53.573 53.050 -0.324 0.000 0.902 408 N CB 0.815 38.789 38.487 -0.856 0.000 1.076 408 N HN 0.790 nan 8.380 nan 0.000 0.455 409 E N 2.831 123.075 120.200 0.075 0.000 2.233 409 E HA -0.231 4.118 4.350 -0.001 0.000 0.199 409 E C 0.469 177.114 176.600 0.074 0.000 1.004 409 E CA 1.085 57.538 56.400 0.088 0.000 0.819 409 E CB 0.043 29.791 29.700 0.080 0.000 0.738 409 E HN 0.468 nan 8.360 nan 0.000 0.478 410 K N 0.791 121.204 120.400 0.023 0.000 2.314 410 K HA 0.209 4.528 4.320 -0.001 0.000 0.198 410 K C 1.027 177.656 176.600 0.047 0.000 1.045 410 K CA 0.678 56.989 56.287 0.040 0.000 0.988 410 K CB -0.184 32.318 32.500 0.003 0.000 0.783 410 K HN 0.215 nan 8.250 nan 0.000 0.484 411 A N 2.691 125.480 122.820 -0.052 0.000 2.547 411 A HA 0.142 4.461 4.320 -0.001 0.000 0.233 411 A C 0.177 177.743 177.584 -0.030 0.000 1.067 411 A CA 0.212 52.137 52.037 -0.187 0.000 0.763 411 A CB -0.114 18.748 19.000 -0.231 0.000 1.007 411 A HN 0.426 nan 8.150 nan 0.000 0.506 412 W N -0.667 120.415 121.300 -0.364 0.000 3.047 412 W HA 0.749 5.408 4.660 -0.001 0.000 0.341 412 W C -2.348 173.795 176.519 -0.627 0.000 1.225 412 W CA -1.373 55.826 57.345 -0.242 0.000 1.150 412 W CB 0.922 30.352 29.460 -0.050 0.000 1.470 412 W HN 0.446 nan 8.180 nan 0.000 0.578 413 F N 1.337 121.530 119.950 0.406 0.000 2.569 413 F HA 0.478 5.005 4.527 -0.001 0.000 0.312 413 F C -0.157 175.816 175.800 0.289 0.000 1.109 413 F CA -0.734 57.399 58.000 0.222 0.000 0.919 413 F CB 2.616 41.672 39.000 0.093 0.000 1.211 413 F HN 0.346 nan 8.300 nan 0.000 0.446 414 Q N 1.016 121.035 119.800 0.365 0.000 2.386 414 Q HA 0.479 4.819 4.340 -0.001 0.000 0.274 414 Q C -1.513 174.557 176.000 0.117 0.000 1.011 414 Q CA -0.703 55.250 55.803 0.251 0.000 0.867 414 Q CB 2.639 31.565 28.738 0.314 0.000 1.409 414 Q HN 0.762 nan 8.270 nan 0.000 0.395 415 T N 0.063 114.588 114.554 -0.048 0.000 3.317 415 T HA 0.430 4.780 4.350 -0.001 0.000 0.361 415 T C -2.608 171.728 174.700 -0.606 0.000 1.499 415 T CA -1.484 60.363 62.100 -0.421 0.000 1.529 415 T CB 0.901 69.460 68.868 -0.515 0.000 0.997 415 T HN 0.349 nan 8.240 nan 0.000 0.624 416 P HA 0.201 nan 4.420 nan 0.000 0.218 416 P C 0.206 177.074 177.300 -0.719 0.000 1.793 416 P CA -0.526 62.221 63.100 -0.588 0.000 0.941 416 P CB -0.371 30.980 31.700 -0.581 0.000 1.919 417 Y N 0.867 121.024 120.300 -0.238 0.000 2.128 417 Y HA -0.203 4.346 4.550 -0.001 0.000 0.284 417 Y C 2.757 178.657 175.900 0.001 0.000 1.154 417 Y CA 2.123 60.217 58.100 -0.010 0.000 1.149 417 Y CB -2.056 36.438 38.460 0.055 0.000 0.976 417 Y HN 0.226 nan 8.280 nan 0.000 0.505 418 T N -3.399 111.229 114.554 0.124 0.000 2.962 418 T HA -0.152 4.198 4.350 -0.001 0.000 0.270 418 T C 1.874 176.599 174.700 0.043 0.000 1.088 418 T CA 1.514 63.660 62.100 0.077 0.000 1.127 418 T CB -0.863 68.037 68.868 0.053 0.000 0.883 418 T HN 0.503 nan 8.240 nan 0.000 0.493 419 T N -0.502 114.039 114.554 -0.021 0.000 2.896 419 T HA 0.054 4.403 4.350 -0.001 0.000 0.263 419 T C 1.592 176.366 174.700 0.123 0.000 1.050 419 T CA 0.231 62.334 62.100 0.004 0.000 1.140 419 T CB -0.708 68.129 68.868 -0.051 0.000 0.877 419 T HN 0.221 nan 8.240 nan 0.000 0.457 420 F N 2.771 122.753 119.950 0.053 0.000 2.250 420 F HA 0.243 4.769 4.527 -0.001 0.000 0.301 420 F C 2.208 177.996 175.800 -0.020 0.000 1.077 420 F CA 0.275 58.264 58.000 -0.019 0.000 1.348 420 F CB -1.360 37.654 39.000 0.024 0.000 1.040 420 F HN 0.510 nan 8.300 nan 0.000 0.509 421 G N 1.055 109.984 108.800 0.215 0.000 2.289 421 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.280 421 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.280 421 G C -0.079 174.899 174.900 0.129 0.000 1.089 421 G CA 0.361 45.541 45.100 0.133 0.000 0.939 421 G HN 0.604 nan 8.290 nan 0.000 0.499 422 Q N -1.132 118.757 119.800 0.149 0.000 2.495 422 Q HA 0.788 5.128 4.340 -0.001 0.000 0.287 422 Q C 0.227 176.166 176.000 -0.102 0.000 1.078 422 Q CA -0.421 55.387 55.803 0.007 0.000 0.793 422 Q CB 1.273 30.070 28.738 0.098 0.000 1.459 422 Q HN 0.841 nan 8.270 nan 0.000 0.422 423 S N 0.268 115.806 115.700 -0.271 0.000 2.603 423 S HA 0.487 4.956 4.470 -0.001 0.000 0.268 423 S C -2.264 171.975 174.600 -0.602 0.000 1.317 423 S CA -0.912 57.094 58.200 -0.323 0.000 1.012 423 S CB 0.085 63.109 63.200 -0.293 0.000 0.926 423 S HN 0.532 nan 8.310 nan 0.000 0.539 424 P HA 0.202 nan 4.420 nan 0.000 0.269 424 P C -0.639 176.251 177.300 -0.683 0.000 1.211 424 P CA 0.079 62.575 63.100 -1.007 0.000 0.781 424 P CB 0.234 31.705 31.700 -0.381 0.000 0.877 425 D N -1.725 118.370 120.400 -0.508 0.000 2.714 425 D HA 0.467 5.106 4.640 -0.001 0.000 0.278 425 D C 0.691 176.967 176.300 -0.040 0.000 1.102 425 D CA -0.624 53.281 54.000 -0.158 0.000 1.108 425 D CB -0.186 40.605 40.800 -0.015 0.000 1.444 425 D HN 0.551 nan 8.370 nan 0.000 0.568 426 G N -1.368 107.435 108.800 0.005 0.000 2.200 426 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.267 426 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.267 426 G C 0.943 175.813 174.900 -0.050 0.000 0.993 426 G CA 0.533 45.625 45.100 -0.012 0.000 0.701 426 G HN 1.496 nan 8.290 nan 0.000 0.524 427 C N -1.526 117.735 119.300 -0.065 0.000 4.617 427 C HA -0.269 4.190 4.460 -0.001 0.000 0.260 427 C C 2.705 177.639 174.990 -0.093 0.000 1.288 427 C CA 1.399 60.381 59.018 -0.060 0.000 1.668 427 C CB -2.679 25.047 27.740 -0.022 0.000 1.518 427 C HN 2.050 nan 8.230 nan 0.000 0.708 428 S N 1.739 117.319 115.700 -0.201 0.000 2.440 428 S HA -0.191 4.279 4.470 -0.001 0.000 0.238 428 S C 1.691 176.142 174.600 -0.249 0.000 1.010 428 S CA 1.901 59.823 58.200 -0.463 0.000 0.972 428 S CB -0.492 62.123 63.200 -0.975 0.000 0.774 428 S HN 1.470 nan 8.310 nan 0.000 0.501 429 S N 2.552 118.165 115.700 -0.145 0.000 2.419 429 S HA -0.047 4.423 4.470 -0.001 0.000 0.233 429 S C 1.913 176.504 174.600 -0.015 0.000 1.016 429 S CA 0.925 59.080 58.200 -0.074 0.000 0.974 429 S CB -0.903 62.248 63.200 -0.082 0.000 0.786 429 S HN 0.926 nan 8.310 nan 0.000 0.492 430 I N -0.117 120.451 120.570 -0.003 0.000 3.616 430 I HA 0.131 4.300 4.170 -0.001 0.000 0.296 430 I C 2.304 178.468 176.117 0.079 0.000 1.226 430 I CA 0.799 62.118 61.300 0.032 0.000 1.394 430 I CB -0.691 37.319 38.000 0.017 0.000 1.171 430 I HN 0.322 nan 8.210 nan 0.000 0.442 431 T N -0.622 113.997 114.554 0.108 0.000 2.857 431 T HA 0.003 4.352 4.350 -0.001 0.000 0.266 431 T C 1.691 176.578 174.700 0.313 0.000 1.048 431 T CA 0.948 63.157 62.100 0.182 0.000 1.139 431 T CB -0.686 68.300 68.868 0.195 0.000 0.874 431 T HN 0.264 nan 8.240 nan 0.000 0.455 432 F N 2.727 122.689 119.950 0.020 0.000 2.084 432 F HA 0.212 4.739 4.527 -0.001 0.000 0.296 432 F C -0.448 175.360 175.800 0.013 0.000 1.111 432 F CA 0.005 58.016 58.000 0.019 0.000 1.224 432 F CB -1.961 37.063 39.000 0.040 0.000 0.991 432 F HN 0.201 nan 8.300 nan 0.000 0.471 433 P HA -0.186 nan 4.420 nan 0.000 0.216 433 P C 1.524 178.868 177.300 0.073 0.000 1.153 433 P CA 2.034 65.201 63.100 0.113 0.000 0.858 433 P CB -0.077 31.675 31.700 0.085 0.000 0.789 434 K N -1.205 119.239 120.400 0.074 0.000 2.032 434 K HA -0.139 4.181 4.320 -0.001 0.000 0.209 434 K C 2.233 178.851 176.600 0.029 0.000 1.048 434 K CA 1.608 57.923 56.287 0.047 0.000 0.927 434 K CB -0.479 32.050 32.500 0.048 0.000 0.712 434 K HN 0.123 nan 8.250 nan 0.000 0.441 435 M N 0.085 119.702 119.600 0.027 0.000 2.236 435 M HA -0.060 4.419 4.480 -0.001 0.000 0.266 435 M C 1.752 178.033 176.300 -0.032 0.000 1.070 435 M CA 1.402 56.695 55.300 -0.012 0.000 1.137 435 M CB 0.351 32.926 32.600 -0.041 0.000 1.378 435 M HN 0.166 nan 8.290 nan 0.000 0.426 436 M N -2.329 117.256 119.600 -0.025 0.000 2.289 436 M HA 0.449 4.928 4.480 -0.001 0.000 0.335 436 M C 0.411 176.706 176.300 -0.008 0.000 0.961 436 M CA 0.164 55.442 55.300 -0.036 0.000 1.018 436 M CB 0.900 33.454 32.600 -0.077 0.000 1.678 436 M HN 0.128 nan 8.290 nan 0.000 0.589 437 G N 2.561 111.367 108.800 0.011 0.000 2.705 437 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.686 437 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.686 437 G C -0.157 174.765 174.900 0.036 0.000 1.285 437 G CA -0.000 45.111 45.100 0.019 0.000 0.800 437 G HN 0.479 nan 8.290 nan 0.000 0.611 438 K N 0.522 120.944 120.400 0.037 0.000 2.097 438 K HA 0.126 4.445 4.320 -0.001 0.000 0.205 438 K C 2.808 179.435 176.600 0.046 0.000 1.050 438 K CA 2.181 58.496 56.287 0.046 0.000 0.938 438 K CB -0.281 32.240 32.500 0.035 0.000 0.718 438 K HN 1.012 nan 8.250 nan 0.000 0.442 439 A N 0.528 123.367 122.820 0.032 0.000 1.872 439 A HA -0.077 4.242 4.320 -0.001 0.000 0.214 439 A C 2.154 179.757 177.584 0.032 0.000 1.187 439 A CA 1.752 53.806 52.037 0.028 0.000 0.614 439 A CB -0.602 18.409 19.000 0.017 0.000 0.826 439 A HN 0.346 nan 8.150 nan 0.000 0.442 440 S N 0.278 115.993 115.700 0.024 0.000 2.370 440 S HA -0.114 4.355 4.470 -0.001 0.000 0.226 440 S C 2.298 176.924 174.600 0.044 0.000 1.033 440 S CA 1.289 59.500 58.200 0.019 0.000 1.011 440 S CB -0.545 62.652 63.200 -0.004 0.000 0.852 440 S HN 0.803 nan 8.310 nan 0.000 0.457 441 A N 2.201 125.066 122.820 0.076 0.000 1.908 441 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 441 A C 1.852 179.538 177.584 0.170 0.000 1.181 441 A CA 1.906 54.043 52.037 0.167 0.000 0.627 441 A CB -0.920 18.203 19.000 0.205 0.000 0.818 441 A HN 0.647 nan 8.150 nan 0.000 0.445 442 N N -0.460 118.304 118.700 0.107 0.000 2.381 442 N HA -0.098 4.642 4.740 -0.001 0.000 0.182 442 N C 1.332 176.887 175.510 0.074 0.000 1.025 442 N CA 0.726 53.829 53.050 0.088 0.000 0.888 442 N CB -0.049 38.473 38.487 0.059 0.000 0.965 442 N HN 0.405 nan 8.380 nan 0.000 0.438 443 E N 0.437 120.675 120.200 0.062 0.000 2.209 443 E HA -0.148 4.202 4.350 -0.001 0.000 0.196 443 E C 1.580 178.214 176.600 0.057 0.000 0.993 443 E CA 0.974 57.401 56.400 0.044 0.000 0.819 443 E CB 0.030 29.747 29.700 0.028 0.000 0.745 443 E HN 0.567 nan 8.360 nan 0.000 0.477 444 M N -0.600 119.062 119.600 0.104 0.000 2.557 444 M HA 0.057 4.537 4.480 -0.001 0.000 0.262 444 M C 2.300 178.667 176.300 0.112 0.000 1.168 444 M CA 0.467 55.846 55.300 0.132 0.000 1.194 444 M CB 0.041 32.793 32.600 0.253 0.000 1.311 444 M HN 0.020 nan 8.290 nan 0.000 0.489 445 L N -0.051 121.271 121.223 0.165 0.000 2.056 445 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 445 L C 2.077 179.032 176.870 0.142 0.000 1.078 445 L CA 1.339 56.287 54.840 0.180 0.000 0.749 445 L CB -0.337 41.823 42.059 0.167 0.000 0.901 445 L HN 0.325 nan 8.230 nan 0.000 0.433 446 I N -1.266 119.357 120.570 0.089 0.000 3.300 446 I HA 0.030 4.199 4.170 -0.001 0.000 0.279 446 I C 2.322 178.460 176.117 0.035 0.000 1.172 446 I CA 0.565 61.902 61.300 0.062 0.000 1.431 446 I CB -0.006 38.022 38.000 0.047 0.000 1.240 446 I HN 0.025 nan 8.210 nan 0.000 0.453 447 A N 0.442 123.278 122.820 0.027 0.000 2.238 447 A HA 0.343 4.662 4.320 -0.001 0.000 0.210 447 A C 1.738 179.315 177.584 -0.012 0.000 1.179 447 A CA 0.681 52.722 52.037 0.008 0.000 0.827 447 A CB -0.530 18.476 19.000 0.009 0.000 0.856 447 A HN 0.509 nan 8.150 nan 0.000 0.488 448 G N -0.315 108.473 108.800 -0.020 0.000 2.273 448 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.280 448 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.280 448 G C 0.222 175.095 174.900 -0.046 0.000 1.047 448 G CA 0.579 45.641 45.100 -0.064 0.000 0.869 448 G HN 0.638 nan 8.290 nan 0.000 0.502 449 R N 0.006 120.498 120.500 -0.013 0.000 2.490 449 R HA 0.517 4.856 4.340 -0.001 0.000 0.278 449 R C 0.796 177.103 176.300 0.011 0.000 1.069 449 R CA -0.109 55.984 56.100 -0.012 0.000 1.080 449 R CB 0.533 30.833 30.300 -0.000 0.000 1.030 449 R HN 0.315 nan 8.270 nan 0.000 0.491 450 K N 2.708 123.095 120.400 -0.022 0.000 2.172 450 K HA 0.283 4.602 4.320 -0.001 0.000 0.276 450 K C -0.912 175.723 176.600 0.058 0.000 1.013 450 K CA -0.600 55.696 56.287 0.014 0.000 0.913 450 K CB 0.953 33.325 32.500 -0.213 0.000 1.055 450 K HN 0.110 nan 8.250 nan 0.000 0.461 451 L N 2.319 123.653 121.223 0.185 0.000 2.322 451 L HA 0.216 4.556 4.340 -0.001 0.000 0.281 451 L C 0.562 177.615 176.870 0.304 0.000 1.014 451 L CA -0.256 54.690 54.840 0.177 0.000 0.815 451 L CB 1.611 43.748 42.059 0.131 0.000 1.247 451 L HN 0.768 nan 8.230 nan 0.000 0.421 452 T N -0.133 114.543 114.554 0.204 0.000 2.734 452 T HA 0.287 4.636 4.350 -0.001 0.000 0.314 452 T C 1.435 176.324 174.700 0.316 0.000 1.057 452 T CA 0.070 62.325 62.100 0.257 0.000 1.047 452 T CB 0.649 69.599 68.868 0.137 0.000 0.991 452 T HN 0.647 nan 8.240 nan 0.000 0.540 453 A N 1.160 124.185 122.820 0.341 0.000 1.883 453 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 453 A C 2.593 180.246 177.584 0.115 0.000 1.186 453 A CA 1.851 54.075 52.037 0.312 0.000 0.624 453 A CB -0.882 18.289 19.000 0.286 0.000 0.822 453 A HN 0.883 nan 8.150 nan 0.000 0.444 454 R N 0.108 120.664 120.500 0.093 0.000 2.081 454 R HA -0.141 4.198 4.340 -0.001 0.000 0.235 454 R C 2.229 178.534 176.300 0.007 0.000 1.131 454 R CA 1.735 57.858 56.100 0.038 0.000 0.960 454 R CB -0.279 30.041 30.300 0.033 0.000 0.856 454 R HN 0.886 nan 8.270 nan 0.000 0.436 455 E N -0.525 119.685 120.200 0.018 0.000 2.216 455 E HA -0.047 4.302 4.350 -0.001 0.000 0.192 455 E C 1.722 178.290 176.600 -0.054 0.000 0.988 455 E CA 0.952 57.346 56.400 -0.010 0.000 0.834 455 E CB -0.086 29.617 29.700 0.005 0.000 0.772 455 E HN 0.303 nan 8.360 nan 0.000 0.479 456 A N 1.222 123.995 122.820 -0.079 0.000 1.968 456 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 456 A C 2.322 179.767 177.584 -0.232 0.000 1.169 456 A CA 1.025 52.923 52.037 -0.231 0.000 0.638 456 A CB -0.904 17.800 19.000 -0.494 0.000 0.812 456 A HN 0.498 nan 8.150 nan 0.000 0.446 457 C N -0.933 118.281 119.300 -0.143 0.000 2.457 457 C HA 0.193 4.652 4.460 -0.001 0.000 0.278 457 C C 3.169 178.112 174.990 -0.079 0.000 1.309 457 C CA 0.923 59.882 59.018 -0.098 0.000 1.735 457 C CB -1.161 26.552 27.740 -0.044 0.000 1.992 457 C HN 0.667 nan 8.230 nan 0.000 0.493 458 A N -0.124 122.656 122.820 -0.066 0.000 1.969 458 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 458 A C 2.031 179.575 177.584 -0.068 0.000 1.169 458 A CA 1.411 53.415 52.037 -0.054 0.000 0.635 458 A CB -0.315 18.661 19.000 -0.040 0.000 0.810 458 A HN 0.574 nan 8.150 nan 0.000 0.445 459 K N -1.351 118.991 120.400 -0.097 0.000 2.444 459 K HA 0.154 4.473 4.320 -0.001 0.000 0.193 459 K C 1.212 177.729 176.600 -0.139 0.000 1.024 459 K CA 0.752 56.969 56.287 -0.117 0.000 1.077 459 K CB -0.064 32.349 32.500 -0.145 0.000 0.833 459 K HN 0.760 nan 8.250 nan 0.000 0.517 460 G N 1.235 109.957 108.800 -0.130 0.000 2.175 460 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.244 460 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.244 460 G C 0.753 175.556 174.900 -0.161 0.000 0.982 460 G CA 0.406 45.436 45.100 -0.117 0.000 0.641 460 G HN 0.317 nan 8.290 nan 0.000 0.527 461 L N 0.461 121.531 121.223 -0.256 0.000 2.095 461 L HA 0.486 4.826 4.340 -0.001 0.000 0.204 461 L C 1.476 178.152 176.870 -0.323 0.000 1.080 461 L CA 1.370 56.007 54.840 -0.339 0.000 0.759 461 L CB 0.061 41.812 42.059 -0.515 0.000 0.914 461 L HN 0.176 nan 8.230 nan 0.000 0.439 462 V N -0.221 119.494 119.914 -0.331 0.000 2.716 462 V HA 0.291 4.410 4.120 -0.001 0.000 0.304 462 V C 1.092 177.154 176.094 -0.053 0.000 1.053 462 V CA 0.392 62.568 62.300 -0.207 0.000 0.984 462 V CB 1.577 33.257 31.823 -0.238 0.000 1.021 462 V HN 0.446 nan 8.190 nan 0.000 0.467 463 S N 1.683 117.430 115.700 0.080 0.000 2.526 463 S HA 0.317 4.786 4.470 -0.001 0.000 0.220 463 S C 0.192 174.887 174.600 0.158 0.000 1.017 463 S CA -0.192 58.077 58.200 0.114 0.000 0.930 463 S CB 0.369 63.651 63.200 0.136 0.000 0.856 463 S HN 0.656 nan 8.310 nan 0.000 0.497 464 Q N 0.793 120.734 119.800 0.236 0.000 2.327 464 Q HA 0.557 4.896 4.340 -0.001 0.000 0.265 464 Q C -1.995 174.101 176.000 0.160 0.000 0.993 464 Q CA -0.365 55.489 55.803 0.085 0.000 0.885 464 Q CB 2.299 30.984 28.738 -0.088 0.000 1.379 464 Q HN 0.191 nan 8.270 nan 0.000 0.408 465 V N 4.467 124.384 119.914 0.005 0.000 2.472 465 V HA 0.595 4.715 4.120 -0.001 0.000 0.290 465 V C -0.533 175.546 176.094 -0.025 0.000 1.037 465 V CA -0.332 62.041 62.300 0.121 0.000 0.908 465 V CB 0.806 32.670 31.823 0.068 0.000 0.985 465 V HN 0.671 nan 8.190 nan 0.000 0.454 466 F N 3.224 123.258 119.950 0.140 0.000 2.492 466 F HA 0.574 5.101 4.527 -0.001 0.000 0.327 466 F C 0.286 176.172 175.800 0.144 0.000 1.079 466 F CA -0.923 57.170 58.000 0.155 0.000 0.967 466 F CB 1.494 40.700 39.000 0.344 0.000 1.169 466 F HN 0.232 nan 8.300 nan 0.000 0.472 467 L N 1.778 123.150 121.223 0.248 0.000 2.490 467 L HA 0.017 4.357 4.340 -0.001 0.000 0.274 467 L C 1.576 178.586 176.870 0.233 0.000 1.201 467 L CA 0.130 55.076 54.840 0.175 0.000 0.869 467 L CB 0.544 42.668 42.059 0.107 0.000 1.123 467 L HN 0.813 nan 8.230 nan 0.000 0.484 468 T N 1.909 116.553 114.554 0.149 0.000 2.867 468 T HA -0.088 4.261 4.350 -0.001 0.000 0.268 468 T C 1.666 176.455 174.700 0.148 0.000 1.057 468 T CA 1.546 63.722 62.100 0.127 0.000 1.136 468 T CB -0.133 68.762 68.868 0.044 0.000 0.874 468 T HN 0.874 nan 8.240 nan 0.000 0.466 469 G N 0.169 109.039 108.800 0.116 0.000 2.471 469 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.219 469 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.219 469 G C 1.441 176.405 174.900 0.107 0.000 1.125 469 G CA 1.477 46.633 45.100 0.094 0.000 0.775 469 G HN 0.658 nan 8.290 nan 0.000 0.548 470 T N -3.384 111.253 114.554 0.138 0.000 3.170 470 T HA 0.235 4.584 4.350 -0.001 0.000 0.288 470 T C 1.498 176.284 174.700 0.143 0.000 0.992 470 T CA -0.293 61.877 62.100 0.116 0.000 0.909 470 T CB -0.134 68.786 68.868 0.086 0.000 1.133 470 T HN 0.028 nan 8.240 nan 0.000 0.530 471 F N 3.555 123.539 119.950 0.057 0.000 2.032 471 F HA -0.235 4.292 4.527 -0.001 0.000 0.297 471 F C 2.214 177.971 175.800 -0.072 0.000 1.125 471 F CA 2.462 60.468 58.000 0.011 0.000 1.202 471 F CB -0.973 38.030 39.000 0.006 0.000 0.958 471 F HN 0.181 nan 8.300 nan 0.000 0.491 472 T N 0.183 114.691 114.554 -0.078 0.000 2.635 472 T HA -0.304 4.045 4.350 -0.001 0.000 0.267 472 T C 1.722 176.318 174.700 -0.173 0.000 1.040 472 T CA 2.047 64.049 62.100 -0.165 0.000 1.156 472 T CB -0.429 68.455 68.868 0.027 0.000 0.863 472 T HN 0.339 nan 8.240 nan 0.000 0.430 473 Q N 0.770 120.524 119.800 -0.077 0.000 2.077 473 Q HA -0.116 4.224 4.340 -0.001 0.000 0.206 473 Q C 2.501 178.448 176.000 -0.088 0.000 0.989 473 Q CA 1.334 57.105 55.803 -0.054 0.000 0.853 473 Q CB -0.217 28.515 28.738 -0.009 0.000 0.907 473 Q HN 0.358 nan 8.270 nan 0.000 0.418 474 E N -0.201 119.936 120.200 -0.104 0.000 2.106 474 E HA -0.108 4.242 4.350 -0.001 0.000 0.192 474 E C 2.111 178.595 176.600 -0.193 0.000 0.984 474 E CA 0.784 57.143 56.400 -0.068 0.000 0.806 474 E CB -0.138 29.643 29.700 0.134 0.000 0.750 474 E HN 0.191 nan 8.360 nan 0.000 0.458 475 V N 1.255 120.894 119.914 -0.458 0.000 2.295 475 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 475 V C 2.385 178.408 176.094 -0.118 0.000 1.049 475 V CA 1.471 63.541 62.300 -0.383 0.000 1.024 475 V CB -0.396 31.075 31.823 -0.587 0.000 0.648 475 V HN 0.256 nan 8.190 nan 0.000 0.447 476 M N -1.044 118.474 119.600 -0.137 0.000 2.159 476 M HA -0.115 4.365 4.480 -0.001 0.000 0.263 476 M C 2.187 178.445 176.300 -0.071 0.000 1.063 476 M CA 1.605 56.858 55.300 -0.077 0.000 1.110 476 M CB -1.144 31.440 32.600 -0.027 0.000 1.374 476 M HN 0.248 nan 8.290 nan 0.000 0.411 477 I N 0.430 120.963 120.570 -0.063 0.000 2.179 477 I HA -0.300 3.870 4.170 -0.001 0.000 0.242 477 I C 2.067 178.148 176.117 -0.060 0.000 1.088 477 I CA 1.657 62.927 61.300 -0.051 0.000 1.357 477 I CB -0.432 37.544 38.000 -0.040 0.000 1.051 477 I HN 0.426 nan 8.210 nan 0.000 0.409 478 Q N -0.236 119.530 119.800 -0.057 0.000 2.172 478 Q HA -0.177 4.162 4.340 -0.001 0.000 0.200 478 Q C 2.118 178.176 176.000 0.096 0.000 0.964 478 Q CA 1.097 56.881 55.803 -0.032 0.000 0.855 478 Q CB 0.069 28.661 28.738 -0.243 0.000 0.918 478 Q HN 0.380 nan 8.270 nan 0.000 0.444 479 I N 1.304 121.921 120.570 0.078 0.000 2.315 479 I HA -0.247 3.922 4.170 -0.001 0.000 0.248 479 I C 1.711 177.616 176.117 -0.353 0.000 1.117 479 I CA 1.580 62.793 61.300 -0.145 0.000 1.404 479 I CB 0.044 37.826 38.000 -0.363 0.000 1.071 479 I HN 0.004 nan 8.210 nan 0.000 0.419 480 K N -0.280 119.954 120.400 -0.277 0.000 2.103 480 K HA -0.160 4.160 4.320 -0.001 0.000 0.204 480 K C 2.015 178.525 176.600 -0.150 0.000 1.052 480 K CA 1.182 57.376 56.287 -0.155 0.000 0.945 480 K CB -0.149 32.338 32.500 -0.021 0.000 0.722 480 K HN 0.310 nan 8.250 nan 0.000 0.443 481 E N 1.191 121.292 120.200 -0.164 0.000 2.021 481 E HA -0.205 4.144 4.350 -0.001 0.000 0.200 481 E C 1.920 178.204 176.600 -0.528 0.000 1.015 481 E CA 1.441 57.683 56.400 -0.263 0.000 0.824 481 E CB -0.100 29.509 29.700 -0.152 0.000 0.762 481 E HN 0.154 nan 8.360 nan 0.000 0.454 482 L N 0.127 121.157 121.223 -0.321 0.000 2.021 482 L HA -0.259 4.080 4.340 -0.001 0.000 0.215 482 L C 2.501 179.235 176.870 -0.226 0.000 1.074 482 L CA 1.250 55.935 54.840 -0.258 0.000 0.760 482 L CB -0.625 41.466 42.059 0.053 0.000 0.889 482 L HN 0.222 nan 8.230 nan 0.000 0.433 483 A N -0.271 122.462 122.820 -0.146 0.000 2.172 483 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 483 A C 2.378 179.949 177.584 -0.022 0.000 1.154 483 A CA 1.415 53.448 52.037 -0.007 0.000 0.701 483 A CB -0.452 18.627 19.000 0.133 0.000 0.789 483 A HN 0.541 nan 8.150 nan 0.000 0.465 484 S N -1.497 114.105 115.700 -0.164 0.000 2.558 484 S HA 0.135 4.604 4.470 -0.001 0.000 0.217 484 S C 0.342 174.923 174.600 -0.032 0.000 0.975 484 S CA -0.408 57.724 58.200 -0.112 0.000 0.912 484 S CB -0.469 62.643 63.200 -0.147 0.000 0.776 484 S HN 0.345 nan 8.310 nan 0.000 0.526 485 Y N 2.826 123.156 120.300 0.050 0.000 2.314 485 Y HA 0.371 4.921 4.550 -0.000 0.000 0.334 485 Y C 0.885 176.808 175.900 0.039 0.000 1.266 485 Y CA -2.002 56.123 58.100 0.042 0.000 1.391 485 Y CB -0.115 38.370 38.460 0.042 0.000 1.306 485 Y HN 0.218 nan 8.280 nan 0.000 0.558 486 N N 3.876 122.708 118.700 0.220 0.000 2.359 486 N HA -0.039 4.700 4.740 -0.001 0.000 0.261 486 N C -1.651 173.923 175.510 0.107 0.000 1.267 486 N CA -0.746 52.376 53.050 0.121 0.000 0.864 486 N CB 0.699 39.232 38.487 0.076 0.000 1.063 486 N HN 0.263 nan 8.380 nan 0.000 0.474 487 P HA -0.208 nan 4.420 nan 0.000 0.215 487 P C 1.150 178.479 177.300 0.049 0.000 1.153 487 P CA 1.207 64.347 63.100 0.066 0.000 0.853 487 P CB 0.085 31.815 31.700 0.050 0.000 0.788 488 I N 0.144 120.737 120.570 0.038 0.000 2.252 488 I HA -0.133 4.037 4.170 -0.001 0.000 0.245 488 I C 2.720 178.850 176.117 0.023 0.000 1.102 488 I CA 1.315 62.630 61.300 0.024 0.000 1.385 488 I CB -1.813 36.198 38.000 0.018 0.000 1.064 488 I HN -0.080 nan 8.210 nan 0.000 0.414 489 V N 0.743 120.673 119.914 0.026 0.000 2.515 489 V HA -0.172 3.947 4.120 -0.001 0.000 0.250 489 V C 2.338 178.446 176.094 0.023 0.000 1.058 489 V CA 1.337 63.645 62.300 0.013 0.000 1.064 489 V CB -0.361 31.456 31.823 -0.008 0.000 0.675 489 V HN 0.307 nan 8.190 nan 0.000 0.461 490 L N 1.033 122.286 121.223 0.051 0.000 2.027 490 L HA -0.144 4.195 4.340 -0.001 0.000 0.206 490 L C 2.964 179.861 176.870 0.045 0.000 1.074 490 L CA 2.323 57.202 54.840 0.065 0.000 0.745 490 L CB -0.776 41.345 42.059 0.104 0.000 0.898 490 L HN 0.597 nan 8.230 nan 0.000 0.433 491 E N -0.131 120.089 120.200 0.034 0.000 2.118 491 E HA -0.251 4.099 4.350 -0.001 0.000 0.195 491 E C 1.732 178.339 176.600 0.011 0.000 0.992 491 E CA 1.232 57.642 56.400 0.016 0.000 0.804 491 E CB -0.253 29.449 29.700 0.004 0.000 0.741 491 E HN 0.456 nan 8.360 nan 0.000 0.458 492 E N 0.735 120.941 120.200 0.011 0.000 2.072 492 E HA -0.100 4.250 4.350 -0.001 0.000 0.190 492 E C 2.420 179.025 176.600 0.008 0.000 0.982 492 E CA 1.222 57.626 56.400 0.007 0.000 0.803 492 E CB -0.485 29.217 29.700 0.004 0.000 0.755 492 E HN 0.420 nan 8.360 nan 0.000 0.453 493 C N 1.318 120.624 119.300 0.011 0.000 2.413 493 C HA -0.095 4.365 4.460 -0.001 0.000 0.277 493 C C 2.695 177.696 174.990 0.019 0.000 1.265 493 C CA 0.686 59.711 59.018 0.012 0.000 1.752 493 C CB -0.762 26.985 27.740 0.011 0.000 1.998 493 C HN 0.421 nan 8.230 nan 0.000 0.489 494 K N 1.431 121.846 120.400 0.025 0.000 2.057 494 K HA -0.104 4.216 4.320 -0.001 0.000 0.207 494 K C 2.200 178.812 176.600 0.021 0.000 1.049 494 K CA 1.504 57.808 56.287 0.029 0.000 0.931 494 K CB -0.326 32.197 32.500 0.038 0.000 0.714 494 K HN 0.400 nan 8.250 nan 0.000 0.440 495 A N 1.168 123.995 122.820 0.012 0.000 1.908 495 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 495 A C 2.091 179.680 177.584 0.009 0.000 1.181 495 A CA 1.418 53.459 52.037 0.007 0.000 0.627 495 A CB -0.621 18.379 19.000 0.001 0.000 0.818 495 A HN 0.323 nan 8.150 nan 0.000 0.445 496 L N -0.663 120.565 121.223 0.009 0.000 2.093 496 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 496 L C 2.490 179.367 176.870 0.011 0.000 1.085 496 L CA 0.914 55.759 54.840 0.008 0.000 0.755 496 L CB -0.525 41.537 42.059 0.005 0.000 0.904 496 L HN 0.241 nan 8.230 nan 0.000 0.435 497 V N 0.004 119.927 119.914 0.014 0.000 2.307 497 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 497 V C 2.636 178.741 176.094 0.019 0.000 1.045 497 V CA 2.003 64.313 62.300 0.017 0.000 1.024 497 V CB -0.696 31.140 31.823 0.022 0.000 0.651 497 V HN 0.485 nan 8.190 nan 0.000 0.449 498 R N 0.509 121.022 120.500 0.021 0.000 2.115 498 R HA -0.151 4.188 4.340 -0.001 0.000 0.226 498 R C 2.457 178.769 176.300 0.019 0.000 1.100 498 R CA 1.843 57.957 56.100 0.024 0.000 0.980 498 R CB -0.576 29.740 30.300 0.027 0.000 0.875 498 R HN 0.728 nan 8.270 nan 0.000 0.445 499 C N -0.242 119.066 119.300 0.014 0.000 2.435 499 C HA 0.123 4.582 4.460 -0.001 0.000 0.279 499 C C 2.154 177.151 174.990 0.011 0.000 1.321 499 C CA 0.578 59.602 59.018 0.011 0.000 1.752 499 C CB -1.225 26.520 27.740 0.007 0.000 1.959 499 C HN 0.431 nan 8.230 nan 0.000 0.500 500 N N 0.369 119.076 118.700 0.012 0.000 2.396 500 N HA 0.103 4.842 4.740 -0.001 0.000 0.180 500 N C 1.397 176.915 175.510 0.013 0.000 1.028 500 N CA 0.865 53.922 53.050 0.011 0.000 0.893 500 N CB -0.189 38.304 38.487 0.010 0.000 0.967 500 N HN 0.603 nan 8.380 nan 0.000 0.440 501 I N -0.606 119.974 120.570 0.016 0.000 4.288 501 I HA 0.038 4.208 4.170 -0.001 0.000 0.331 501 I C 1.679 177.808 176.117 0.021 0.000 1.322 501 I CA 0.256 61.567 61.300 0.019 0.000 1.149 501 I CB 0.100 38.113 38.000 0.022 0.000 1.112 501 I HN 0.023 nan 8.210 nan 0.000 0.403 502 K N 0.915 121.328 120.400 0.021 0.000 2.026 502 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 502 K C 2.079 178.691 176.600 0.020 0.000 1.048 502 K CA 1.413 57.714 56.287 0.024 0.000 0.929 502 K CB 0.006 32.520 32.500 0.025 0.000 0.713 502 K HN 0.139 nan 8.250 nan 0.000 0.439 503 L N 2.174 123.406 121.223 0.016 0.000 2.012 503 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 503 L C 1.849 178.726 176.870 0.011 0.000 1.073 503 L CA 1.878 56.726 54.840 0.013 0.000 0.748 503 L CB -0.471 41.593 42.059 0.010 0.000 0.891 503 L HN 0.272 nan 8.230 nan 0.000 0.431 504 E N -0.561 119.646 120.200 0.011 0.000 2.097 504 E HA -0.288 4.061 4.350 -0.001 0.000 0.196 504 E C 2.273 178.879 176.600 0.010 0.000 1.000 504 E CA 1.721 58.127 56.400 0.010 0.000 0.804 504 E CB -0.553 29.154 29.700 0.012 0.000 0.740 504 E HN 0.518 nan 8.360 nan 0.000 0.454 505 L N 1.069 122.301 121.223 0.015 0.000 2.046 505 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 505 L C 2.421 179.299 176.870 0.013 0.000 1.077 505 L CA 1.375 56.224 54.840 0.016 0.000 0.747 505 L CB -0.404 41.669 42.059 0.024 0.000 0.896 505 L HN 0.111 nan 8.230 nan 0.000 0.432 506 E N -0.203 120.007 120.200 0.016 0.000 2.110 506 E HA -0.273 4.077 4.350 -0.001 0.000 0.193 506 E C 2.195 178.800 176.600 0.008 0.000 0.988 506 E CA 1.236 57.646 56.400 0.016 0.000 0.804 506 E CB -0.136 29.575 29.700 0.018 0.000 0.745 506 E HN 0.592 nan 8.360 nan 0.000 0.458 507 Q N 0.317 120.119 119.800 0.004 0.000 2.172 507 Q HA -0.018 4.322 4.340 -0.001 0.000 0.200 507 Q C 2.202 178.195 176.000 -0.011 0.000 0.964 507 Q CA 1.028 56.830 55.803 -0.003 0.000 0.855 507 Q CB -0.048 28.688 28.738 -0.002 0.000 0.918 507 Q HN 0.237 nan 8.270 nan 0.000 0.444 508 A N 1.533 124.346 122.820 -0.011 0.000 1.902 508 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 508 A C 1.914 179.479 177.584 -0.032 0.000 1.181 508 A CA 1.737 53.760 52.037 -0.024 0.000 0.623 508 A CB -0.640 18.348 19.000 -0.020 0.000 0.818 508 A HN 0.319 nan 8.150 nan 0.000 0.443 509 N N 0.082 118.771 118.700 -0.018 0.000 2.039 509 N HA -0.182 4.557 4.740 -0.001 0.000 0.193 509 N C 1.596 177.096 175.510 -0.018 0.000 1.044 509 N CA 2.099 55.141 53.050 -0.014 0.000 0.847 509 N CB -0.443 38.049 38.487 0.008 0.000 1.030 509 N HN 0.624 nan 8.380 nan 0.000 0.422 510 E N -0.049 120.145 120.200 -0.010 0.000 2.065 510 E HA -0.236 4.113 4.350 -0.001 0.000 0.201 510 E C 2.202 178.783 176.600 -0.031 0.000 1.016 510 E CA 1.617 58.010 56.400 -0.013 0.000 0.818 510 E CB -0.164 29.532 29.700 -0.006 0.000 0.749 510 E HN 0.434 nan 8.360 nan 0.000 0.453 511 R N 0.799 121.277 120.500 -0.037 0.000 2.081 511 R HA -0.126 4.214 4.340 -0.001 0.000 0.235 511 R C 2.307 178.559 176.300 -0.080 0.000 1.131 511 R CA 1.312 57.381 56.100 -0.052 0.000 0.960 511 R CB -0.283 29.989 30.300 -0.046 0.000 0.856 511 R HN 0.229 nan 8.270 nan 0.000 0.436 512 E N 0.288 120.434 120.200 -0.091 0.000 2.118 512 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 512 E C 2.054 178.558 176.600 -0.159 0.000 0.992 512 E CA 1.361 57.678 56.400 -0.138 0.000 0.804 512 E CB -0.061 29.557 29.700 -0.137 0.000 0.741 512 E HN 0.324 nan 8.360 nan 0.000 0.458 513 C N 0.840 120.077 119.300 -0.105 0.000 2.466 513 C HA -0.063 4.397 4.460 -0.001 0.000 0.278 513 C C 2.320 177.249 174.990 -0.102 0.000 1.288 513 C CA 0.371 59.333 59.018 -0.094 0.000 1.722 513 C CB -0.717 27.006 27.740 -0.028 0.000 2.017 513 C HN 0.478 nan 8.230 nan 0.000 0.488 514 E N 0.686 120.838 120.200 -0.079 0.000 2.065 514 E HA -0.232 4.118 4.350 -0.001 0.000 0.201 514 E C 2.089 178.624 176.600 -0.109 0.000 1.016 514 E CA 1.721 58.077 56.400 -0.073 0.000 0.818 514 E CB -0.415 29.253 29.700 -0.054 0.000 0.749 514 E HN 0.511 nan 8.360 nan 0.000 0.453 515 V N 1.711 121.540 119.914 -0.142 0.000 2.332 515 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 515 V C 2.444 178.377 176.094 -0.270 0.000 1.055 515 V CA 1.577 63.771 62.300 -0.178 0.000 1.038 515 V CB -0.576 31.137 31.823 -0.182 0.000 0.651 515 V HN 0.221 nan 8.190 nan 0.000 0.450 516 L N -0.798 120.197 121.223 -0.381 0.000 2.083 516 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 516 L C 2.746 179.392 176.870 -0.373 0.000 1.083 516 L CA 1.418 55.859 54.840 -0.666 0.000 0.752 516 L CB -0.575 40.935 42.059 -0.914 0.000 0.899 516 L HN 0.201 nan 8.230 nan 0.000 0.433 517 R N 0.505 120.914 120.500 -0.152 0.000 2.112 517 R HA -0.218 4.121 4.340 -0.001 0.000 0.242 517 R C 2.275 178.566 176.300 -0.015 0.000 1.137 517 R CA 1.852 57.939 56.100 -0.021 0.000 0.944 517 R CB -0.313 29.975 30.300 -0.020 0.000 0.857 517 R HN 0.268 nan 8.270 nan 0.000 0.435 518 K N -0.360 120.001 120.400 -0.065 0.000 1.984 518 K HA -0.065 4.254 4.320 -0.001 0.000 0.209 518 K C 2.128 178.703 176.600 -0.042 0.000 1.046 518 K CA 1.677 57.936 56.287 -0.047 0.000 0.934 518 K CB -0.253 32.210 32.500 -0.061 0.000 0.717 518 K HN 0.099 nan 8.250 nan 0.000 0.438 519 I N -0.268 120.231 120.570 -0.120 0.000 2.127 519 I HA -0.288 3.881 4.170 -0.001 0.000 0.241 519 I C 1.949 178.112 176.117 0.077 0.000 1.075 519 I CA 1.149 62.392 61.300 -0.094 0.000 1.334 519 I CB -0.264 37.595 38.000 -0.235 0.000 1.040 519 I HN 0.335 nan 8.210 nan 0.000 0.405 520 W N 0.808 122.097 121.300 -0.019 0.000 2.595 520 W HA -0.042 4.618 4.660 -0.001 0.000 0.257 520 W C 2.806 179.317 176.519 -0.014 0.000 1.267 520 W CA 1.168 58.505 57.345 -0.014 0.000 1.300 520 W CB -1.125 28.329 29.460 -0.011 0.000 1.120 520 W HN 0.286 nan 8.180 nan 0.000 0.618 521 S N -0.699 115.112 115.700 0.184 0.000 2.524 521 S HA 0.032 4.501 4.470 -0.001 0.000 0.216 521 S C 1.048 175.688 174.600 0.067 0.000 0.987 521 S CA 0.196 58.456 58.200 0.098 0.000 0.909 521 S CB -0.483 62.755 63.200 0.065 0.000 0.781 521 S HN 0.017 nan 8.310 nan 0.000 0.521 522 S N 0.626 116.368 115.700 0.071 0.000 2.632 522 S HA 0.764 5.233 4.470 -0.001 0.000 0.271 522 S C 1.300 175.931 174.600 0.051 0.000 1.260 522 S CA -0.326 57.902 58.200 0.047 0.000 1.010 522 S CB 1.282 64.500 63.200 0.031 0.000 0.965 522 S HN 0.424 nan 8.310 nan 0.000 0.534 523 A N 1.391 124.232 122.820 0.034 0.000 1.933 523 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 523 A C 2.298 179.903 177.584 0.035 0.000 1.175 523 A CA 1.195 53.250 52.037 0.030 0.000 0.628 523 A CB -0.807 18.205 19.000 0.021 0.000 0.814 523 A HN 0.857 nan 8.150 nan 0.000 0.444 524 Q N -0.570 119.250 119.800 0.034 0.000 2.230 524 Q HA -0.073 4.266 4.340 -0.001 0.000 0.202 524 Q C 2.172 178.204 176.000 0.053 0.000 0.963 524 Q CA 1.223 57.048 55.803 0.036 0.000 0.866 524 Q CB -0.625 28.129 28.738 0.027 0.000 0.931 524 Q HN 0.654 nan 8.270 nan 0.000 0.452 525 G N 1.722 110.566 108.800 0.073 0.000 2.433 525 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.216 525 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.216 525 G C 1.536 176.515 174.900 0.130 0.000 1.186 525 G CA 0.302 45.481 45.100 0.132 0.000 0.779 525 G HN 0.207 nan 8.290 nan 0.000 0.543 526 I N 0.775 121.402 120.570 0.095 0.000 2.264 526 I HA -0.144 4.025 4.170 -0.001 0.000 0.248 526 I C 2.643 178.780 176.117 0.033 0.000 1.111 526 I CA 1.393 62.724 61.300 0.052 0.000 1.382 526 I CB -0.466 37.557 38.000 0.039 0.000 1.060 526 I HN 0.365 nan 8.210 nan 0.000 0.418 527 E N 0.463 120.685 120.200 0.036 0.000 2.110 527 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 527 E C 2.273 178.891 176.600 0.029 0.000 0.988 527 E CA 1.340 57.757 56.400 0.029 0.000 0.804 527 E CB 0.234 29.951 29.700 0.028 0.000 0.745 527 E HN 0.353 nan 8.360 nan 0.000 0.458 528 S N 0.599 116.322 115.700 0.039 0.000 2.345 528 S HA -0.173 4.296 4.470 -0.001 0.000 0.220 528 S C 1.902 176.499 174.600 -0.005 0.000 1.031 528 S CA 1.311 59.534 58.200 0.037 0.000 0.996 528 S CB -0.257 62.982 63.200 0.065 0.000 0.882 528 S HN 0.323 nan 8.310 nan 0.000 0.445 529 M N 0.988 120.567 119.600 -0.035 0.000 2.144 529 M HA -0.102 4.378 4.480 -0.001 0.000 0.260 529 M C -0.395 175.862 176.300 -0.072 0.000 1.067 529 M CA 1.244 56.457 55.300 -0.145 0.000 1.095 529 M CB -0.421 32.092 32.600 -0.145 0.000 1.365 529 M HN 0.159 nan 8.290 nan 0.000 0.406 530 L N 2.113 123.328 121.223 -0.013 0.000 2.536 530 L HA 0.086 4.426 4.340 -0.001 0.000 0.282 530 L C -0.343 176.540 176.870 0.021 0.000 1.174 530 L CA 0.081 54.928 54.840 0.012 0.000 0.989 530 L CB -0.454 41.616 42.059 0.018 0.000 1.311 530 L HN 0.039 nan 8.230 nan 0.000 0.455 531 K N 6.032 126.451 120.400 0.032 0.000 2.664 531 K HA 0.353 4.672 4.320 -0.001 0.000 0.298 531 K C -0.118 176.534 176.600 0.087 0.000 1.152 531 K CA -0.583 55.739 56.287 0.060 0.000 1.038 531 K CB 0.476 33.017 32.500 0.070 0.000 1.342 531 K HN 0.365 nan 8.250 nan 0.000 0.496 532 I N 0.000 120.619 120.570 0.081 0.000 2.984 532 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 532 I CA 0.000 61.355 61.300 0.092 0.000 1.566 532 I CB 0.000 38.060 38.000 0.100 0.000 1.214 532 I HN 0.000 nan 8.210 nan 0.000 0.494