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 1cpj_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPESFDAREQ WSNcPTIAQI RDQGScGSCW AFGAVEAMSD RIcIHTNGRV DATA SEQUENCE NVEVSAEDLL TccGIQcGDG cNGGYPSGAW NFWTRKGLVS GGVYNSHIGc DATA SEQUENCE LPYTIPPcEH HVNGARPPcT GEGDTPKcNK McEAGYSTSY KEDKHYGYTS DATA SEQUENCE YSVSDSEKEI MAEIYKNGPV EGAFTVFSDF LTYKSGVYKH EAGDVMGGHA DATA SEQUENCE IRILGWGIEN GVPYWLVANS WNADWGDNGF FKILRGENHC GIESEIVAGI DATA SEQUENCE PRT 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.825 176.870 -0.075 0.000 1.165 1 L CA 0.000 54.691 54.840 -0.248 0.000 0.813 1 L CB 0.000 41.910 42.059 -0.249 0.000 0.961 2 P HA 0.386 nan 4.420 nan 0.000 0.275 2 P C 0.318 177.831 177.300 0.356 0.000 1.228 2 P CA -0.484 62.712 63.100 0.160 0.000 0.786 2 P CB 0.557 32.344 31.700 0.144 0.000 0.927 3 E N -0.245 120.080 120.200 0.209 0.000 2.338 3 E HA 0.010 4.360 4.350 -0.000 0.000 0.197 3 E C -0.029 176.725 176.600 0.257 0.000 1.007 3 E CA 0.504 57.035 56.400 0.218 0.000 0.849 3 E CB 0.029 29.780 29.700 0.086 0.000 0.774 3 E HN 0.199 nan 8.360 nan 0.000 0.506 4 S N -0.875 114.882 115.700 0.095 0.000 2.588 4 S HA 0.672 5.142 4.470 -0.000 0.000 0.275 4 S C -1.548 172.813 174.600 -0.398 0.000 1.130 4 S CA -0.794 57.292 58.200 -0.189 0.000 0.855 4 S CB 1.620 64.769 63.200 -0.084 0.000 1.116 4 S HN 0.238 nan 8.310 nan 0.000 0.472 5 F N 1.493 120.925 119.950 -0.863 0.000 2.690 5 F HA 0.469 4.996 4.527 -0.000 0.000 0.311 5 F C -2.230 173.280 175.800 -0.483 0.000 1.111 5 F CA -0.507 56.993 58.000 -0.834 0.000 1.003 5 F CB 1.528 39.555 39.000 -1.620 0.000 1.283 5 F HN 0.532 nan 8.300 nan 0.000 0.442 6 D N 3.516 123.278 120.400 -1.063 0.000 2.736 6 D HA 0.526 5.166 4.640 -0.000 0.000 0.243 6 D C 0.266 176.018 176.300 -0.914 0.000 1.304 6 D CA 0.208 53.789 54.000 -0.697 0.000 0.934 6 D CB 2.268 42.848 40.800 -0.367 0.000 1.382 6 D HN 0.717 nan 8.370 nan 0.000 0.571 7 A N 4.075 126.588 122.820 -0.512 0.000 2.019 7 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 7 A C 1.958 179.574 177.584 0.053 0.000 1.164 7 A CA 1.112 53.132 52.037 -0.029 0.000 0.644 7 A CB -0.106 19.120 19.000 0.378 0.000 0.805 7 A HN 0.607 nan 8.150 nan 0.000 0.449 8 R N -0.610 119.863 120.500 -0.045 0.000 2.120 8 R HA -0.130 4.209 4.340 -0.000 0.000 0.234 8 R C 1.705 177.969 176.300 -0.060 0.000 1.123 8 R CA 1.716 57.810 56.100 -0.010 0.000 0.975 8 R CB -0.138 30.142 30.300 -0.034 0.000 0.866 8 R HN 0.639 nan 8.270 nan 0.000 0.446 9 E N -0.621 119.477 120.200 -0.171 0.000 2.340 9 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 9 E C 1.667 178.119 176.600 -0.247 0.000 0.996 9 E CA 0.200 56.492 56.400 -0.179 0.000 0.869 9 E CB 0.213 29.796 29.700 -0.194 0.000 0.835 9 E HN 0.118 nan 8.360 nan 0.000 0.493 10 Q N 0.085 119.640 119.800 -0.408 0.000 2.050 10 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 10 Q C -0.095 175.577 176.000 -0.547 0.000 0.980 10 Q CA 1.178 56.591 55.803 -0.650 0.000 0.840 10 Q CB 0.220 28.265 28.738 -1.155 0.000 0.898 10 Q HN 0.281 nan 8.270 nan 0.000 0.424 11 W N 0.973 122.225 121.300 -0.080 0.000 2.165 11 W HA 0.304 4.964 4.660 -0.000 0.000 0.288 11 W C 0.545 177.039 176.519 -0.042 0.000 0.900 11 W CA -0.026 57.292 57.345 -0.045 0.000 1.914 11 W CB 0.285 29.730 29.460 -0.026 0.000 2.091 11 W HN 0.263 nan 8.180 nan 0.000 0.399 12 S N -0.346 115.418 115.700 0.106 0.000 2.474 12 S HA -0.278 4.192 4.470 -0.000 0.000 0.235 12 S C 1.397 176.039 174.600 0.069 0.000 0.997 12 S CA 1.505 59.741 58.200 0.059 0.000 0.949 12 S CB -0.379 62.825 63.200 0.006 0.000 0.766 12 S HN 0.554 nan 8.310 nan 0.000 0.517 13 N N 0.359 119.113 118.700 0.091 0.000 2.573 13 N HA -0.011 4.728 4.740 -0.000 0.000 0.187 13 N C -0.070 175.484 175.510 0.073 0.000 1.107 13 N CA 0.504 53.599 53.050 0.076 0.000 0.918 13 N CB -0.556 37.980 38.487 0.081 0.000 0.966 13 N HN 0.324 nan 8.380 nan 0.000 0.448 14 c N 1.954 120.609 118.600 0.092 0.000 2.376 14 c HA 0.379 4.949 4.570 -0.000 0.000 0.341 14 c C -1.061 173.058 174.090 0.049 0.000 1.106 14 c CA -1.476 54.890 56.329 0.061 0.000 1.631 14 c CB 0.493 43.036 42.510 0.056 0.000 1.649 14 c HN 0.369 nan 8.230 nan 0.000 0.456 15 P HA -0.167 nan 4.420 nan 0.000 0.218 15 P C 1.547 178.867 177.300 0.033 0.000 1.146 15 P CA 1.901 65.024 63.100 0.038 0.000 0.813 15 P CB -0.125 31.593 31.700 0.030 0.000 0.778 16 T N -2.524 112.035 114.554 0.009 0.000 2.915 16 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 16 T C 1.982 176.688 174.700 0.010 0.000 1.071 16 T CA 0.579 62.672 62.100 -0.011 0.000 1.132 16 T CB -1.289 67.546 68.868 -0.056 0.000 0.878 16 T HN 0.041 nan 8.240 nan 0.000 0.479 17 I N 1.968 122.556 120.570 0.030 0.000 2.185 17 I HA -0.191 3.979 4.170 -0.000 0.000 0.246 17 I C 2.936 179.136 176.117 0.138 0.000 1.088 17 I CA 1.579 62.923 61.300 0.073 0.000 1.347 17 I CB -0.503 37.554 38.000 0.096 0.000 1.041 17 I HN 0.388 nan 8.210 nan 0.000 0.415 18 A N -0.412 122.491 122.820 0.139 0.000 2.251 18 A HA 0.002 4.322 4.320 -0.000 0.000 0.209 18 A C 1.142 178.882 177.584 0.260 0.000 1.187 18 A CA -0.041 52.133 52.037 0.227 0.000 0.823 18 A CB -0.285 18.798 19.000 0.138 0.000 0.846 18 A HN 0.449 nan 8.150 nan 0.000 0.486 19 Q N 0.865 120.745 119.800 0.133 0.000 2.243 19 Q HA 0.422 4.761 4.340 -0.000 0.000 0.252 19 Q C -1.260 174.744 176.000 0.007 0.000 0.909 19 Q CA -0.445 55.405 55.803 0.079 0.000 0.922 19 Q CB 0.623 29.382 28.738 0.035 0.000 1.215 19 Q HN 0.266 nan 8.270 nan 0.000 0.427 20 I N 5.626 126.204 120.570 0.014 0.000 2.330 20 I HA 0.325 4.494 4.170 -0.000 0.000 0.289 20 I C 0.367 176.492 176.117 0.015 0.000 1.001 20 I CA -0.396 60.876 61.300 -0.047 0.000 1.193 20 I CB 0.815 38.795 38.000 -0.032 0.000 1.345 20 I HN 0.648 nan 8.210 nan 0.000 0.461 21 R N 3.671 124.182 120.500 0.019 0.000 2.541 21 R HA 0.432 4.771 4.340 -0.000 0.000 0.263 21 R C -0.525 175.761 176.300 -0.023 0.000 1.112 21 R CA -0.772 55.378 56.100 0.083 0.000 1.170 21 R CB 1.227 31.707 30.300 0.299 0.000 1.167 21 R HN 0.423 nan 8.270 nan 0.000 0.582 22 D N 0.752 121.120 120.400 -0.053 0.000 2.481 22 D HA 0.045 4.685 4.640 -0.000 0.000 0.246 22 D C 0.637 176.690 176.300 -0.412 0.000 1.109 22 D CA -0.388 53.520 54.000 -0.153 0.000 0.845 22 D CB 1.504 42.331 40.800 0.044 0.000 1.160 22 D HN 0.536 nan 8.370 nan 0.000 0.534 23 Q N 2.853 122.223 119.800 -0.715 0.000 2.436 23 Q HA 0.164 4.504 4.340 -0.000 0.000 0.209 23 Q C 1.110 177.076 176.000 -0.058 0.000 0.965 23 Q CA 0.545 55.813 55.803 -0.892 0.000 0.910 23 Q CB 0.055 28.313 28.738 -0.801 0.000 0.980 23 Q HN 0.567 nan 8.270 nan 0.000 0.491 24 G N 1.186 110.057 108.800 0.118 0.000 2.562 24 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.250 24 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.250 24 G C -0.274 174.669 174.900 0.071 0.000 1.269 24 G CA -0.051 45.120 45.100 0.118 0.000 0.919 24 G HN 0.342 nan 8.290 nan 0.000 0.574 25 S N 0.048 115.729 115.700 -0.032 0.000 3.812 25 S HA 0.472 4.942 4.470 -0.000 0.000 0.195 25 S C -0.066 174.533 174.600 -0.002 0.000 1.460 25 S CA 0.500 58.667 58.200 -0.055 0.000 1.052 25 S CB -0.393 62.747 63.200 -0.101 0.000 1.385 25 S HN 1.461 nan 8.310 nan 0.000 0.490 26 c N 0.647 119.281 118.600 0.055 0.000 2.931 26 c HA 0.648 5.218 4.570 -0.000 0.000 0.370 26 c C 0.725 174.883 174.090 0.114 0.000 1.071 26 c CA -0.676 55.703 56.329 0.083 0.000 1.266 26 c CB 0.517 43.095 42.510 0.112 0.000 1.691 26 c HN 0.611 nan 8.230 nan 0.000 0.511 27 G N 3.705 112.582 108.800 0.128 0.000 3.316 27 G HA2 0.356 4.316 3.960 -0.000 0.000 0.255 27 G HA3 0.356 4.316 3.960 -0.000 0.000 0.255 27 G C 0.735 175.770 174.900 0.225 0.000 0.880 27 G CA 0.508 45.708 45.100 0.167 0.000 1.956 27 G HN 1.432 nan 8.290 nan 0.000 0.634 28 S N -1.152 114.609 115.700 0.102 0.000 2.651 28 S HA -0.005 4.465 4.470 -0.000 0.000 0.246 28 S C 1.889 176.343 174.600 -0.245 0.000 1.039 28 S CA 0.117 58.228 58.200 -0.149 0.000 1.013 28 S CB -0.815 62.362 63.200 -0.039 0.000 0.861 28 S HN 0.652 nan 8.310 nan 0.000 0.485 29 C N 0.319 119.580 119.300 -0.065 0.000 2.419 29 C HA 0.038 4.497 4.460 -0.000 0.000 0.281 29 C C 2.626 177.533 174.990 -0.138 0.000 1.336 29 C CA 0.194 59.135 59.018 -0.129 0.000 1.770 29 C CB -2.090 25.535 27.740 -0.192 0.000 1.929 29 C HN 0.911 nan 8.230 nan 0.000 0.509 30 W N 2.499 123.756 121.300 -0.071 0.000 2.392 30 W HA 0.051 4.710 4.660 -0.000 0.000 0.279 30 W C 1.983 178.457 176.519 -0.075 0.000 1.225 30 W CA 1.222 58.520 57.345 -0.079 0.000 1.233 30 W CB -1.135 28.264 29.460 -0.103 0.000 1.122 30 W HN 0.439 nan 8.180 nan 0.000 0.561 31 A N 0.219 122.380 122.820 -1.098 0.000 1.935 31 A HA 0.046 4.366 4.320 -0.000 0.000 0.214 31 A C 1.792 178.969 177.584 -0.678 0.000 1.178 31 A CA 0.749 52.103 52.037 -1.139 0.000 0.640 31 A CB -1.200 16.940 19.000 -1.433 0.000 0.825 31 A HN 0.167 nan 8.150 nan 0.000 0.447 32 F N 0.527 120.139 119.950 -0.563 0.000 2.206 32 F HA 0.064 4.590 4.527 -0.000 0.000 0.298 32 F C 2.538 178.127 175.800 -0.352 0.000 1.090 32 F CA 1.166 58.899 58.000 -0.444 0.000 1.323 32 F CB -0.496 38.259 39.000 -0.408 0.000 1.028 32 F HN 0.284 nan 8.300 nan 0.000 0.492 33 G N -0.972 107.727 108.800 -0.169 0.000 2.484 33 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.218 33 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.218 33 G C 1.725 176.551 174.900 -0.124 0.000 1.130 33 G CA 0.781 45.801 45.100 -0.133 0.000 0.784 33 G HN 0.438 nan 8.290 nan 0.000 0.543 34 A N 0.578 123.259 122.820 -0.232 0.000 1.871 34 A HA 0.211 4.531 4.320 -0.000 0.000 0.211 34 A C 2.625 179.756 177.584 -0.754 0.000 1.207 34 A CA 1.686 53.459 52.037 -0.439 0.000 0.620 34 A CB -0.766 17.915 19.000 -0.533 0.000 0.860 34 A HN 0.707 nan 8.150 nan 0.000 0.450 35 V N -1.327 118.170 119.914 -0.694 0.000 2.490 35 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 35 V C 1.876 177.644 176.094 -0.544 0.000 1.061 35 V CA 2.380 64.264 62.300 -0.694 0.000 1.064 35 V CB -1.218 30.215 31.823 -0.651 0.000 0.670 35 V HN 0.585 nan 8.190 nan 0.000 0.461 36 E N 1.524 121.459 120.200 -0.441 0.000 2.023 36 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 36 E C 2.412 178.870 176.600 -0.237 0.000 1.003 36 E CA 1.670 57.893 56.400 -0.295 0.000 0.809 36 E CB -0.510 29.060 29.700 -0.216 0.000 0.755 36 E HN 0.697 nan 8.360 nan 0.000 0.449 37 A N 0.574 123.274 122.820 -0.201 0.000 1.972 37 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 37 A C 2.103 179.584 177.584 -0.172 0.000 1.169 37 A CA 1.302 53.292 52.037 -0.078 0.000 0.635 37 A CB -0.408 18.684 19.000 0.154 0.000 0.810 37 A HN 0.153 nan 8.150 nan 0.000 0.446 38 M N -0.424 118.864 119.600 -0.520 0.000 2.099 38 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 38 M C 2.471 178.569 176.300 -0.337 0.000 1.067 38 M CA 1.757 56.627 55.300 -0.717 0.000 1.124 38 M CB -0.298 31.491 32.600 -1.352 0.000 1.353 38 M HN 0.440 nan 8.290 nan 0.000 0.410 39 S N 0.748 116.257 115.700 -0.318 0.000 2.365 39 S HA -0.214 4.256 4.470 -0.000 0.000 0.221 39 S C 1.426 175.953 174.600 -0.122 0.000 1.037 39 S CA 1.843 59.923 58.200 -0.200 0.000 1.060 39 S CB -0.844 62.230 63.200 -0.210 0.000 0.974 39 S HN 0.431 nan 8.310 nan 0.000 0.427 40 D N 0.773 121.102 120.400 -0.120 0.000 2.191 40 D HA -0.163 4.477 4.640 -0.000 0.000 0.190 40 D C 2.089 178.323 176.300 -0.111 0.000 1.007 40 D CA 1.398 55.334 54.000 -0.107 0.000 0.865 40 D CB -0.265 40.481 40.800 -0.089 0.000 0.929 40 D HN 0.314 nan 8.370 nan 0.000 0.447 41 R N -0.403 120.084 120.500 -0.022 0.000 2.093 41 R HA 0.116 4.455 4.340 -0.000 0.000 0.224 41 R C 2.518 178.961 176.300 0.237 0.000 1.101 41 R CA 0.361 56.551 56.100 0.149 0.000 0.979 41 R CB -0.115 30.341 30.300 0.261 0.000 0.877 41 R HN 0.220 nan 8.270 nan 0.000 0.441 42 I N -0.232 120.430 120.570 0.153 0.000 2.264 42 I HA -0.381 3.789 4.170 -0.000 0.000 0.248 42 I C 2.616 178.784 176.117 0.086 0.000 1.111 42 I CA 0.916 62.309 61.300 0.156 0.000 1.382 42 I CB -0.300 37.765 38.000 0.108 0.000 1.060 42 I HN 0.341 nan 8.210 nan 0.000 0.418 43 c N 0.978 119.583 118.600 0.009 0.000 2.466 43 c HA -0.069 4.501 4.570 -0.000 0.000 0.278 43 c C 2.702 176.746 174.090 -0.078 0.000 1.288 43 c CA 0.605 56.919 56.329 -0.026 0.000 1.722 43 c CB -0.757 41.725 42.510 -0.046 0.000 2.017 43 c HN 0.403 nan 8.230 nan 0.000 0.488 44 I N -0.339 120.103 120.570 -0.214 0.000 2.353 44 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 44 I C 2.536 178.451 176.117 -0.337 0.000 1.119 44 I CA 1.245 62.279 61.300 -0.444 0.000 1.417 44 I CB -0.586 36.853 38.000 -0.934 0.000 1.078 44 I HN 0.472 nan 8.210 nan 0.000 0.421 45 H N 0.018 119.062 119.070 -0.043 0.000 2.403 45 H HA -0.023 4.533 4.556 -0.000 0.000 0.298 45 H C 2.137 177.491 175.328 0.043 0.000 1.059 45 H CA 1.944 58.009 56.048 0.028 0.000 1.363 45 H CB -0.172 29.630 29.762 0.066 0.000 1.410 45 H HN 0.349 nan 8.280 nan 0.000 0.528 46 T N -1.131 113.491 114.554 0.112 0.000 3.284 46 T HA -0.017 4.333 4.350 -0.000 0.000 0.252 46 T C 0.638 175.369 174.700 0.052 0.000 1.144 46 T CA 0.166 62.313 62.100 0.079 0.000 1.021 46 T CB -0.192 68.722 68.868 0.077 0.000 0.984 46 T HN 0.200 nan 8.240 nan 0.000 0.545 47 N N 0.530 119.251 118.700 0.035 0.000 2.800 47 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 47 N C 1.051 176.594 175.510 0.055 0.000 1.078 47 N CA 1.494 54.573 53.050 0.049 0.000 0.804 47 N CB -1.486 37.033 38.487 0.054 0.000 1.135 47 N HN 0.919 nan 8.380 nan 0.000 0.565 48 G N -1.188 107.638 108.800 0.044 0.000 2.481 48 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.200 48 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.200 48 G C 1.021 175.945 174.900 0.041 0.000 1.012 48 G CA 0.559 45.686 45.100 0.045 0.000 0.676 48 G HN 0.423 nan 8.290 nan 0.000 0.488 49 R N 0.309 120.835 120.500 0.043 0.000 2.097 49 R HA 0.133 4.472 4.340 -0.000 0.000 0.236 49 R C 1.121 177.449 176.300 0.047 0.000 1.135 49 R CA 1.854 57.980 56.100 0.043 0.000 0.934 49 R CB -0.338 29.988 30.300 0.043 0.000 0.846 49 R HN 0.325 nan 8.270 nan 0.000 0.431 50 V N 1.212 121.160 119.914 0.057 0.000 2.407 50 V HA 0.200 4.320 4.120 -0.000 0.000 0.278 50 V C -0.716 175.406 176.094 0.047 0.000 1.037 50 V CA -0.600 61.741 62.300 0.068 0.000 0.900 50 V CB 1.323 33.207 31.823 0.102 0.000 0.983 50 V HN 0.273 nan 8.190 nan 0.000 0.459 51 N N 3.690 122.413 118.700 0.039 0.000 2.549 51 N HA 0.634 5.374 4.740 -0.000 0.000 0.281 51 N C -1.189 174.316 175.510 -0.007 0.000 1.084 51 N CA -0.386 52.670 53.050 0.011 0.000 0.862 51 N CB 1.733 40.229 38.487 0.016 0.000 1.333 51 N HN 0.581 nan 8.380 nan 0.000 0.523 52 V N -0.223 119.655 119.914 -0.060 0.000 2.841 52 V HA 0.589 4.709 4.120 -0.000 0.000 0.310 52 V C -0.173 175.830 176.094 -0.151 0.000 1.090 52 V CA -1.009 61.223 62.300 -0.113 0.000 0.930 52 V CB 1.889 33.570 31.823 -0.237 0.000 1.014 52 V HN 0.488 nan 8.190 nan 0.000 0.425 53 E N 2.430 122.549 120.200 -0.135 0.000 2.029 53 E HA 0.336 4.685 4.350 -0.000 0.000 0.276 53 E C -0.362 176.097 176.600 -0.235 0.000 1.163 53 E CA -0.319 55.979 56.400 -0.170 0.000 0.909 53 E CB 1.407 31.033 29.700 -0.124 0.000 1.046 53 E HN 0.642 nan 8.360 nan 0.000 0.406 54 V N 3.185 122.920 119.914 -0.299 0.000 2.673 54 V HA -0.085 4.035 4.120 -0.000 0.000 0.303 54 V C 0.728 176.623 176.094 -0.331 0.000 1.046 54 V CA 0.129 62.224 62.300 -0.340 0.000 1.126 54 V CB 1.321 32.900 31.823 -0.407 0.000 0.934 54 V HN 0.569 nan 8.190 nan 0.000 0.487 55 S N 3.954 119.489 115.700 -0.274 0.000 2.488 55 S HA 0.316 4.786 4.470 -0.000 0.000 0.278 55 S C 1.291 175.699 174.600 -0.321 0.000 1.259 55 S CA -0.145 57.909 58.200 -0.245 0.000 1.061 55 S CB 0.884 63.995 63.200 -0.148 0.000 0.910 55 S HN 0.977 nan 8.310 nan 0.000 0.491 56 A N 4.378 126.926 122.820 -0.453 0.000 2.015 56 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 56 A C 1.945 179.380 177.584 -0.247 0.000 1.163 56 A CA 1.707 53.373 52.037 -0.619 0.000 0.646 56 A CB -0.636 17.614 19.000 -1.249 0.000 0.806 56 A HN 0.873 nan 8.150 nan 0.000 0.448 57 E N 0.326 120.515 120.200 -0.019 0.000 2.072 57 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 57 E C 1.635 178.272 176.600 0.061 0.000 0.985 57 E CA 1.474 57.956 56.400 0.136 0.000 0.801 57 E CB -0.223 29.565 29.700 0.148 0.000 0.750 57 E HN 0.515 nan 8.360 nan 0.000 0.452 58 D N -0.639 119.781 120.400 0.034 0.000 2.084 58 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 58 D C 1.884 178.244 176.300 0.100 0.000 0.990 58 D CA 0.927 54.993 54.000 0.110 0.000 0.826 58 D CB -0.310 40.551 40.800 0.102 0.000 0.971 58 D HN 0.234 nan 8.370 nan 0.000 0.453 59 L N 0.365 121.586 121.223 -0.004 0.000 2.013 59 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 59 L C 2.320 179.140 176.870 -0.083 0.000 1.073 59 L CA 1.597 56.384 54.840 -0.089 0.000 0.753 59 L CB -1.144 40.762 42.059 -0.255 0.000 0.890 59 L HN 0.261 nan 8.230 nan 0.000 0.432 60 L N -1.156 120.001 121.223 -0.110 0.000 2.056 60 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 60 L C 2.451 179.396 176.870 0.125 0.000 1.078 60 L CA 2.526 57.358 54.840 -0.014 0.000 0.749 60 L CB -1.043 41.018 42.059 0.004 0.000 0.901 60 L HN 0.590 nan 8.230 nan 0.000 0.433 61 T N -5.091 109.509 114.554 0.078 0.000 3.040 61 T HA -0.035 4.314 4.350 -0.000 0.000 0.252 61 T C 1.636 176.373 174.700 0.061 0.000 1.064 61 T CA 0.831 62.976 62.100 0.075 0.000 1.110 61 T CB -0.908 67.999 68.868 0.065 0.000 0.921 61 T HN 0.388 nan 8.240 nan 0.000 0.480 62 c N 0.415 119.052 118.600 0.061 0.000 3.070 62 c HA 0.435 5.005 4.570 -0.000 0.000 0.280 62 c C 2.846 176.915 174.090 -0.034 0.000 1.264 62 c CA -0.652 55.738 56.329 0.102 0.000 1.690 62 c CB -1.442 41.231 42.510 0.273 0.000 2.049 62 c HN 0.798 nan 8.230 nan 0.000 0.636 63 c N 0.949 119.328 118.600 -0.368 0.000 2.466 63 c HA 0.396 4.966 4.570 -0.000 0.000 0.278 63 c C 1.870 175.788 174.090 -0.287 0.000 1.288 63 c CA 1.694 57.504 56.329 -0.865 0.000 1.722 63 c CB -1.461 40.555 42.510 -0.824 0.000 2.017 63 c HN 0.787 nan 8.230 nan 0.000 0.488 64 G N 0.359 109.085 108.800 -0.122 0.000 2.512 64 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.240 64 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.240 64 G C 0.555 175.415 174.900 -0.066 0.000 1.246 64 G CA 0.124 45.195 45.100 -0.048 0.000 0.919 64 G HN 0.660 nan 8.290 nan 0.000 0.577 65 I N 1.550 122.105 120.570 -0.025 0.000 2.439 65 I HA -0.033 4.137 4.170 -0.000 0.000 0.251 65 I C 2.546 178.658 176.117 -0.009 0.000 1.139 65 I CA 2.653 63.941 61.300 -0.019 0.000 1.438 65 I CB -0.626 37.376 38.000 0.003 0.000 1.085 65 I HN 0.764 nan 8.210 nan 0.000 0.427 66 Q N -0.030 119.772 119.800 0.003 0.000 2.297 66 Q HA -0.232 4.107 4.340 -0.000 0.000 0.208 66 Q C 2.135 178.144 176.000 0.015 0.000 0.981 66 Q CA 1.939 57.758 55.803 0.027 0.000 0.876 66 Q CB 0.007 28.788 28.738 0.071 0.000 0.921 66 Q HN 0.594 nan 8.270 nan 0.000 0.446 67 c N -0.973 117.555 118.600 -0.119 0.000 2.674 67 c HA 0.479 5.049 4.570 -0.000 0.000 0.276 67 c C 1.225 174.922 174.090 -0.656 0.000 1.300 67 c CA 0.293 56.396 56.329 -0.376 0.000 1.732 67 c CB -0.012 42.159 42.510 -0.564 0.000 2.076 67 c HN 0.808 nan 8.230 nan 0.000 0.548 68 G N 0.188 108.749 108.800 -0.397 0.000 2.240 68 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.199 68 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.199 68 G C -1.361 173.371 174.900 -0.280 0.000 1.342 68 G CA 0.263 45.085 45.100 -0.463 0.000 1.145 68 G HN 0.014 nan 8.290 nan 0.000 0.477 69 D N 1.159 121.384 120.400 -0.292 0.000 3.035 69 D HA 0.491 5.131 4.640 -0.000 0.000 0.290 69 D C 1.565 177.843 176.300 -0.038 0.000 1.360 69 D CA 1.429 55.356 54.000 -0.122 0.000 0.862 69 D CB -0.272 40.479 40.800 -0.082 0.000 1.078 69 D HN 1.428 nan 8.370 nan 0.000 0.487 70 G N 0.666 109.473 108.800 0.013 0.000 2.699 70 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.347 70 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.347 70 G C 1.619 176.727 174.900 0.347 0.000 1.225 70 G CA 0.720 45.989 45.100 0.282 0.000 0.973 70 G HN 0.474 nan 8.290 nan 0.000 0.551 71 c N 1.759 120.480 118.600 0.203 0.000 2.472 71 c HA 0.104 4.674 4.570 -0.000 0.000 0.278 71 c C 2.467 176.635 174.090 0.131 0.000 1.447 71 c CA 1.082 57.513 56.329 0.170 0.000 1.773 71 c CB -1.406 41.165 42.510 0.102 0.000 1.793 71 c HN 0.586 nan 8.230 nan 0.000 0.544 72 N N 0.283 119.036 118.700 0.088 0.000 2.412 72 N HA 0.201 4.941 4.740 -0.000 0.000 0.184 72 N C 0.766 176.284 175.510 0.012 0.000 1.101 72 N CA 1.007 54.079 53.050 0.037 0.000 0.881 72 N CB 0.448 38.936 38.487 0.001 0.000 0.969 72 N HN 0.621 nan 8.380 nan 0.000 0.459 73 G N -1.072 107.750 108.800 0.036 0.000 2.357 73 G HA2 0.324 4.284 3.960 -0.000 0.000 0.643 73 G HA3 0.324 4.284 3.960 -0.000 0.000 0.643 73 G C -0.697 173.882 174.900 -0.535 0.000 1.358 73 G CA -0.565 44.498 45.100 -0.061 0.000 0.986 73 G HN 0.447 nan 8.290 nan 0.000 0.620 74 G N -1.585 106.648 108.800 -0.945 0.000 2.570 74 G HA2 0.712 4.672 3.960 -0.000 0.000 0.310 74 G HA3 0.712 4.672 3.960 -0.000 0.000 0.310 74 G C -2.162 171.924 174.900 -1.358 0.000 1.266 74 G CA -0.471 43.612 45.100 -1.696 0.000 0.825 74 G HN 1.183 nan 8.290 nan 0.000 0.483 75 Y N 0.396 120.365 120.300 -0.552 0.000 2.332 75 Y HA 0.453 5.002 4.550 -0.000 0.000 0.326 75 Y C -1.727 174.174 175.900 0.000 0.000 0.978 75 Y CA -2.304 55.684 58.100 -0.187 0.000 1.205 75 Y CB 2.192 40.552 38.460 -0.167 0.000 1.131 75 Y HN 0.221 nan 8.280 nan 0.000 0.462 76 P HA -0.253 nan 4.420 nan 0.000 0.216 76 P C 1.633 179.154 177.300 0.369 0.000 1.154 76 P CA 2.564 65.860 63.100 0.327 0.000 0.865 76 P CB 0.212 32.047 31.700 0.225 0.000 0.789 77 S N -1.518 114.321 115.700 0.232 0.000 2.447 77 S HA -0.030 4.440 4.470 -0.000 0.000 0.233 77 S C 2.194 176.937 174.600 0.238 0.000 1.006 77 S CA 1.220 59.531 58.200 0.186 0.000 0.957 77 S CB -1.592 61.657 63.200 0.081 0.000 0.773 77 S HN 0.221 nan 8.310 nan 0.000 0.507 78 G N 0.930 109.865 108.800 0.225 0.000 2.494 78 G HA2 0.292 4.252 3.960 -0.000 0.000 0.216 78 G HA3 0.292 4.252 3.960 -0.000 0.000 0.216 78 G C 1.566 176.628 174.900 0.270 0.000 1.140 78 G CA 0.452 45.673 45.100 0.201 0.000 0.801 78 G HN 0.699 nan 8.290 nan 0.000 0.536 79 A N 0.766 123.783 122.820 0.329 0.000 1.845 79 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 79 A C 2.115 179.881 177.584 0.304 0.000 1.195 79 A CA 1.504 53.738 52.037 0.329 0.000 0.616 79 A CB -0.808 18.376 19.000 0.305 0.000 0.832 79 A HN 0.460 nan 8.150 nan 0.000 0.443 80 W N 0.325 121.728 121.300 0.172 0.000 2.421 80 W HA -0.070 4.590 4.660 -0.000 0.000 0.270 80 W C 2.017 178.713 176.519 0.296 0.000 1.233 80 W CA 0.989 58.462 57.345 0.213 0.000 1.226 80 W CB -0.422 29.092 29.460 0.090 0.000 1.121 80 W HN 0.328 nan 8.180 nan 0.000 0.579 81 N N -0.349 118.624 118.700 0.456 0.000 2.135 81 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 81 N C 1.518 177.244 175.510 0.361 0.000 1.027 81 N CA 1.154 54.408 53.050 0.340 0.000 0.849 81 N CB -1.144 37.495 38.487 0.254 0.000 1.002 81 N HN 0.042 nan 8.380 nan 0.000 0.425 82 F N 0.399 120.485 119.950 0.227 0.000 2.063 82 F HA -0.240 4.286 4.527 -0.000 0.000 0.298 82 F C 2.209 178.163 175.800 0.256 0.000 1.109 82 F CA 1.601 59.725 58.000 0.207 0.000 1.212 82 F CB -0.575 38.536 39.000 0.185 0.000 0.973 82 F HN 0.177 nan 8.300 nan 0.000 0.480 83 W N 0.952 122.331 121.300 0.132 0.000 2.335 83 W HA -0.217 4.442 4.660 -0.000 0.000 0.311 83 W C 2.605 179.153 176.519 0.049 0.000 1.213 83 W CA 2.645 59.978 57.345 -0.020 0.000 1.274 83 W CB -1.179 28.249 29.460 -0.053 0.000 1.148 83 W HN -0.060 nan 8.180 nan 0.000 0.498 84 T N -0.165 114.505 114.554 0.194 0.000 2.977 84 T HA -0.152 4.198 4.350 -0.000 0.000 0.271 84 T C 1.739 176.472 174.700 0.055 0.000 1.105 84 T CA 1.698 63.818 62.100 0.033 0.000 1.116 84 T CB -0.119 68.811 68.868 0.104 0.000 0.878 84 T HN 0.039 nan 8.240 nan 0.000 0.509 85 R N 0.053 120.596 120.500 0.071 0.000 2.125 85 R HA 0.336 4.676 4.340 -0.000 0.000 0.195 85 R C 2.067 178.387 176.300 0.035 0.000 1.138 85 R CA 0.605 56.725 56.100 0.033 0.000 1.123 85 R CB 0.215 30.543 30.300 0.046 0.000 1.049 85 R HN -0.034 nan 8.270 nan 0.000 0.503 86 K N 0.017 120.334 120.400 -0.138 0.000 2.367 86 K HA 0.263 4.583 4.320 -0.000 0.000 0.194 86 K C -0.162 176.286 176.600 -0.253 0.000 1.027 86 K CA 0.670 56.818 56.287 -0.232 0.000 1.075 86 K CB 0.958 33.061 32.500 -0.661 0.000 0.845 86 K HN 0.429 nan 8.250 nan 0.000 0.529 87 G N 1.522 110.122 108.800 -0.334 0.000 2.787 87 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.685 87 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.685 87 G C -0.892 173.794 174.900 -0.357 0.000 1.437 87 G CA -0.821 43.835 45.100 -0.740 0.000 0.872 87 G HN 0.132 nan 8.290 nan 0.000 0.566 88 L N 0.233 121.374 121.223 -0.137 0.000 2.386 88 L HA 0.688 5.028 4.340 -0.000 0.000 0.271 88 L C 0.988 177.796 176.870 -0.103 0.000 0.993 88 L CA -1.360 53.443 54.840 -0.061 0.000 0.819 88 L CB 1.975 44.041 42.059 0.011 0.000 1.294 88 L HN 0.960 nan 8.230 nan 0.000 0.414 89 V N -0.330 119.475 119.914 -0.181 0.000 3.083 89 V HA 0.525 4.645 4.120 -0.000 0.000 0.306 89 V C 0.619 176.630 176.094 -0.138 0.000 1.077 89 V CA -0.587 61.610 62.300 -0.172 0.000 1.073 89 V CB 1.504 33.127 31.823 -0.334 0.000 1.081 89 V HN 0.888 nan 8.190 nan 0.000 0.474 90 S N 1.571 117.194 115.700 -0.129 0.000 2.565 90 S HA 0.689 5.159 4.470 -0.000 0.000 0.276 90 S C 0.104 174.578 174.600 -0.211 0.000 1.326 90 S CA 0.185 58.274 58.200 -0.185 0.000 1.045 90 S CB 0.434 63.564 63.200 -0.118 0.000 0.918 90 S HN 2.182 nan 8.310 nan 0.000 0.505 91 G N 1.746 110.437 108.800 -0.181 0.000 2.659 91 G HA2 0.586 4.546 3.960 -0.000 0.000 0.291 91 G HA3 0.586 4.546 3.960 -0.000 0.000 0.291 91 G C -0.094 174.733 174.900 -0.121 0.000 1.379 91 G CA -0.329 44.686 45.100 -0.143 0.000 1.254 91 G HN 1.035 nan 8.290 nan 0.000 0.590 92 G N -0.133 108.620 108.800 -0.077 0.000 2.510 92 G HA2 0.734 4.694 3.960 -0.000 0.000 0.280 92 G HA3 0.734 4.694 3.960 -0.000 0.000 0.280 92 G C 0.780 175.685 174.900 0.008 0.000 1.386 92 G CA 0.181 45.255 45.100 -0.043 0.000 1.047 92 G HN 1.638 nan 8.290 nan 0.000 0.527 93 V N -2.103 117.841 119.914 0.050 0.000 3.546 93 V HA 0.395 4.515 4.120 -0.000 0.000 0.296 93 V C 0.409 176.614 176.094 0.185 0.000 1.082 93 V CA -1.089 61.296 62.300 0.142 0.000 1.086 93 V CB 0.463 32.371 31.823 0.143 0.000 1.174 93 V HN 0.565 nan 8.190 nan 0.000 0.464 94 Y N 2.289 122.674 120.300 0.142 0.000 2.632 94 Y HA 0.125 4.675 4.550 -0.000 0.000 0.329 94 Y C 1.416 177.343 175.900 0.045 0.000 1.174 94 Y CA 1.351 59.509 58.100 0.097 0.000 1.469 94 Y CB -0.412 38.119 38.460 0.118 0.000 1.242 94 Y HN 0.978 nan 8.280 nan 0.000 0.540 95 N N 1.993 120.396 118.700 -0.495 0.000 2.713 95 N HA -0.300 4.440 4.740 -0.000 0.000 0.251 95 N C 1.051 176.533 175.510 -0.047 0.000 1.117 95 N CA 0.998 53.861 53.050 -0.312 0.000 0.770 95 N CB -0.860 37.534 38.487 -0.155 0.000 1.137 95 N HN 0.749 nan 8.380 nan 0.000 0.566 96 S N -0.721 114.946 115.700 -0.056 0.000 2.453 96 S HA -0.091 4.378 4.470 -0.000 0.000 0.231 96 S C 0.731 175.388 174.600 0.095 0.000 1.005 96 S CA 0.855 59.078 58.200 0.038 0.000 0.949 96 S CB -0.310 62.908 63.200 0.029 0.000 0.774 96 S HN 0.504 nan 8.310 nan 0.000 0.510 97 H N 0.910 119.969 119.070 -0.019 0.000 2.636 97 H HA -0.111 4.445 4.556 -0.000 0.000 0.312 97 H C -0.489 174.858 175.328 0.032 0.000 1.106 97 H CA 0.953 57.002 56.048 0.001 0.000 1.139 97 H CB -1.592 28.172 29.762 0.004 0.000 1.423 97 H HN 0.408 nan 8.280 nan 0.000 0.407 98 I N 0.647 121.252 120.570 0.059 0.000 2.412 98 I HA 0.393 4.563 4.170 -0.000 0.000 0.296 98 I C 1.413 177.537 176.117 0.012 0.000 0.987 98 I CA 1.272 62.614 61.300 0.070 0.000 1.180 98 I CB 1.570 39.598 38.000 0.047 0.000 1.340 98 I HN 0.556 nan 8.210 nan 0.000 0.455 99 G N 5.112 113.945 108.800 0.055 0.000 2.741 99 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.222 99 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.222 99 G C 0.749 175.261 174.900 -0.647 0.000 1.364 99 G CA -0.153 44.833 45.100 -0.191 0.000 0.866 99 G HN 0.789 nan 8.290 nan 0.000 0.555 100 c N -0.701 117.310 118.600 -0.980 0.000 2.667 100 c HA 0.388 4.958 4.570 -0.000 0.000 0.287 100 c C 1.653 175.573 174.090 -0.283 0.000 1.256 100 c CA 1.477 57.314 56.329 -0.820 0.000 1.738 100 c CB -1.399 40.776 42.510 -0.557 0.000 2.113 100 c HN 0.633 nan 8.230 nan 0.000 0.470 101 L N 2.152 123.272 121.223 -0.172 0.000 2.356 101 L HA 0.403 4.743 4.340 -0.000 0.000 0.264 101 L C -2.313 174.520 176.870 -0.062 0.000 1.029 101 L CA -1.654 53.147 54.840 -0.065 0.000 0.897 101 L CB 1.194 43.263 42.059 0.017 0.000 1.256 101 L HN 0.210 nan 8.230 nan 0.000 0.444 102 P HA -0.070 nan 4.420 nan 0.000 0.271 102 P C -0.782 176.566 177.300 0.079 0.000 1.233 102 P CA -0.211 62.871 63.100 -0.030 0.000 0.789 102 P CB 0.374 32.010 31.700 -0.108 0.000 0.951 103 Y N 1.300 121.600 120.300 0.001 0.000 2.620 103 Y HA 0.055 4.604 4.550 -0.000 0.000 0.330 103 Y C 1.595 177.615 175.900 0.199 0.000 1.186 103 Y CA 0.739 58.900 58.100 0.101 0.000 1.467 103 Y CB 0.036 38.611 38.460 0.192 0.000 1.262 103 Y HN 0.349 nan 8.280 nan 0.000 0.550 104 T N 3.095 117.544 114.554 -0.175 0.000 3.105 104 T HA 0.342 4.692 4.350 -0.000 0.000 0.253 104 T C 0.085 174.735 174.700 -0.083 0.000 1.047 104 T CA -0.104 61.969 62.100 -0.044 0.000 0.944 104 T CB -0.378 68.439 68.868 -0.085 0.000 1.016 104 T HN 0.325 nan 8.240 nan 0.000 0.544 105 I N 1.928 122.157 120.570 -0.568 0.000 2.378 105 I HA 0.435 4.605 4.170 -0.000 0.000 0.291 105 I C -2.880 172.902 176.117 -0.559 0.000 0.992 105 I CA -3.018 57.972 61.300 -0.518 0.000 1.154 105 I CB 1.261 38.923 38.000 -0.563 0.000 1.315 105 I HN -0.177 nan 8.210 nan 0.000 0.448 106 P HA 0.081 nan 4.420 nan 0.000 0.264 106 P C -2.281 174.799 177.300 -0.367 0.000 1.193 106 P CA -0.568 62.022 63.100 -0.850 0.000 0.763 106 P CB -0.211 31.186 31.700 -0.505 0.000 0.810 107 P HA -0.042 nan 4.420 nan 0.000 0.265 107 P C -0.458 176.802 177.300 -0.067 0.000 1.187 107 P CA 0.307 63.379 63.100 -0.047 0.000 0.766 107 P CB 0.269 31.981 31.700 0.019 0.000 0.820 108 c N 0.215 118.797 118.600 -0.029 0.000 3.332 108 c HA 0.515 5.085 4.570 -0.000 0.000 0.329 108 c C -0.580 173.424 174.090 -0.143 0.000 1.434 108 c CA -0.975 55.272 56.329 -0.136 0.000 1.314 108 c CB 1.402 43.758 42.510 -0.256 0.000 1.664 108 c HN 0.414 nan 8.230 nan 0.000 0.457 109 E N 1.124 121.206 120.200 -0.197 0.000 2.229 109 E HA 0.294 4.644 4.350 -0.000 0.000 0.283 109 E C -0.608 175.781 176.600 -0.352 0.000 1.030 109 E CA 0.187 56.498 56.400 -0.149 0.000 0.836 109 E CB 0.346 29.989 29.700 -0.095 0.000 1.068 109 E HN 0.658 nan 8.360 nan 0.000 0.401 110 H N 3.446 122.422 119.070 -0.158 0.000 2.683 110 H HA 0.129 4.685 4.556 -0.000 0.000 0.270 110 H C -0.040 175.162 175.328 -0.211 0.000 1.201 110 H CA -0.363 55.448 56.048 -0.395 0.000 1.277 110 H CB 0.182 29.624 29.762 -0.533 0.000 1.400 110 H HN 0.595 nan 8.280 nan 0.000 0.504 111 H N 0.099 119.078 119.070 -0.151 0.000 2.820 111 H HA -0.155 4.401 4.556 -0.000 0.000 0.295 111 H C 0.005 175.396 175.328 0.105 0.000 1.187 111 H CA 0.981 57.010 56.048 -0.032 0.000 1.144 111 H CB -1.768 27.960 29.762 -0.056 0.000 1.354 111 H HN 0.378 nan 8.280 nan 0.000 0.395 112 V N -2.851 117.129 119.914 0.111 0.000 3.181 112 V HA 0.534 4.654 4.120 -0.000 0.000 0.308 112 V C 0.225 176.329 176.094 0.017 0.000 1.214 112 V CA -1.375 60.975 62.300 0.084 0.000 1.053 112 V CB 2.631 34.525 31.823 0.118 0.000 1.069 112 V HN 0.089 nan 8.190 nan 0.000 0.441 113 N N 0.892 119.599 118.700 0.012 0.000 2.456 113 N HA 0.790 5.530 4.740 -0.000 0.000 0.288 113 N C 0.005 175.519 175.510 0.006 0.000 1.059 113 N CA 0.404 53.451 53.050 -0.004 0.000 0.946 113 N CB 2.017 40.499 38.487 -0.007 0.000 1.150 113 N HN 1.283 nan 8.380 nan 0.000 0.479 114 G N -0.816 107.984 108.800 -0.000 0.000 2.619 114 G HA2 0.475 4.435 3.960 -0.000 0.000 0.305 114 G HA3 0.475 4.435 3.960 -0.000 0.000 0.305 114 G C -0.035 174.866 174.900 0.002 0.000 1.330 114 G CA -0.080 45.027 45.100 0.011 0.000 0.789 114 G HN 0.445 nan 8.290 nan 0.000 0.487 115 A N -0.754 122.072 122.820 0.011 0.000 2.067 115 A HA 0.260 4.580 4.320 -0.000 0.000 0.217 115 A C 1.415 178.998 177.584 -0.001 0.000 1.156 115 A CA 0.672 52.713 52.037 0.007 0.000 0.683 115 A CB -0.228 18.781 19.000 0.016 0.000 0.808 115 A HN 0.534 nan 8.150 nan 0.000 0.455 116 R N 0.540 121.038 120.500 -0.004 0.000 2.528 116 R HA 0.359 4.699 4.340 -0.000 0.000 0.271 116 R C -2.515 173.756 176.300 -0.049 0.000 1.056 116 R CA -2.013 54.075 56.100 -0.020 0.000 1.117 116 R CB -0.143 30.149 30.300 -0.013 0.000 1.085 116 R HN 0.155 nan 8.270 nan 0.000 0.530 117 P HA 0.039 nan 4.420 nan 0.000 0.269 117 P C -2.458 174.768 177.300 -0.124 0.000 1.215 117 P CA -1.129 61.921 63.100 -0.083 0.000 0.780 117 P CB -0.172 31.478 31.700 -0.084 0.000 0.898 118 P HA 0.021 nan 4.420 nan 0.000 0.269 118 P C -0.018 177.133 177.300 -0.249 0.000 1.209 118 P CA -0.040 62.941 63.100 -0.199 0.000 0.776 118 P CB 0.388 31.985 31.700 -0.171 0.000 0.876 119 c N 2.137 120.513 118.600 -0.374 0.000 2.649 119 c HA 0.439 5.009 4.570 -0.000 0.000 0.377 119 c C 1.243 175.164 174.090 -0.282 0.000 1.321 119 c CA 0.239 56.331 56.329 -0.396 0.000 2.368 119 c CB -0.140 41.971 42.510 -0.665 0.000 2.597 119 c HN 0.687 nan 8.230 nan 0.000 0.678 120 T N -1.182 113.246 114.554 -0.211 0.000 2.916 120 T HA 0.560 4.910 4.350 -0.000 0.000 0.292 120 T C 0.913 175.545 174.700 -0.113 0.000 1.055 120 T CA 0.016 62.025 62.100 -0.152 0.000 1.009 120 T CB 1.618 70.420 68.868 -0.111 0.000 1.118 120 T HN 0.767 nan 8.240 nan 0.000 0.497 121 G N 0.016 108.764 108.800 -0.086 0.000 2.414 121 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.215 121 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.215 121 G C 0.549 175.429 174.900 -0.033 0.000 1.188 121 G CA 0.070 45.142 45.100 -0.047 0.000 0.783 121 G HN 0.819 nan 8.290 nan 0.000 0.537 122 E N 1.546 121.722 120.200 -0.040 0.000 2.924 122 E HA 0.161 4.511 4.350 -0.000 0.000 0.236 122 E C 0.051 176.633 176.600 -0.030 0.000 1.028 122 E CA 0.565 56.946 56.400 -0.032 0.000 0.952 122 E CB -0.018 29.660 29.700 -0.037 0.000 0.918 122 E HN 0.248 nan 8.360 nan 0.000 0.536 123 G N 4.253 113.045 108.800 -0.013 0.000 2.618 123 G HA2 0.090 4.049 3.960 -0.000 0.000 0.289 123 G HA3 0.090 4.049 3.960 -0.000 0.000 0.289 123 G C -0.512 174.392 174.900 0.007 0.000 1.493 123 G CA -0.766 44.331 45.100 -0.006 0.000 1.133 123 G HN 0.426 nan 8.290 nan 0.000 0.578 124 D N 1.184 121.583 120.400 -0.003 0.000 2.362 124 D HA 0.243 4.883 4.640 -0.000 0.000 0.242 124 D C -0.045 176.264 176.300 0.014 0.000 1.132 124 D CA -0.004 53.998 54.000 0.004 0.000 0.907 124 D CB 1.137 41.934 40.800 -0.005 0.000 1.195 124 D HN 0.071 nan 8.370 nan 0.000 0.429 125 T N 2.867 117.437 114.554 0.027 0.000 2.728 125 T HA 0.305 4.655 4.350 -0.000 0.000 0.296 125 T C -1.962 172.752 174.700 0.022 0.000 0.940 125 T CA -1.089 61.035 62.100 0.042 0.000 1.013 125 T CB 0.862 69.769 68.868 0.064 0.000 0.912 125 T HN 0.380 nan 8.240 nan 0.000 0.484 126 P HA 0.016 nan 4.420 nan 0.000 0.266 126 P C 0.134 177.444 177.300 0.015 0.000 1.186 126 P CA -0.214 62.886 63.100 0.000 0.000 0.767 126 P CB 0.850 32.539 31.700 -0.018 0.000 0.820 127 K N 1.247 121.652 120.400 0.008 0.000 2.180 127 K HA 0.096 4.416 4.320 -0.000 0.000 0.251 127 K C -0.191 176.418 176.600 0.014 0.000 1.014 127 K CA -0.452 55.841 56.287 0.011 0.000 0.913 127 K CB 0.401 32.903 32.500 0.002 0.000 1.008 127 K HN 0.535 nan 8.250 nan 0.000 0.490 128 c N 4.385 122.995 118.600 0.016 0.000 2.305 128 c HA 0.169 4.739 4.570 -0.000 0.000 0.378 128 c C 0.114 174.188 174.090 -0.027 0.000 1.047 128 c CA -0.463 55.876 56.329 0.017 0.000 1.385 128 c CB -2.357 40.176 42.510 0.040 0.000 1.825 128 c HN 0.722 nan 8.230 nan 0.000 0.508 129 N N 3.577 122.254 118.700 -0.038 0.000 2.401 129 N HA 0.116 4.856 4.740 -0.000 0.000 0.255 129 N C 0.561 175.956 175.510 -0.192 0.000 1.110 129 N CA -0.133 52.868 53.050 -0.082 0.000 0.949 129 N CB 0.372 38.832 38.487 -0.046 0.000 1.110 129 N HN 0.629 nan 8.380 nan 0.000 0.490 130 K N 3.698 123.895 120.400 -0.337 0.000 2.911 130 K HA 0.141 4.461 4.320 -0.000 0.000 0.239 130 K C -0.397 175.810 176.600 -0.655 0.000 1.090 130 K CA 0.343 56.115 56.287 -0.858 0.000 1.225 130 K CB 0.088 32.090 32.500 -0.831 0.000 1.087 130 K HN 0.554 nan 8.250 nan 0.000 0.464 131 M N 0.700 120.145 119.600 -0.258 0.000 2.190 131 M HA 0.183 4.662 4.480 -0.000 0.000 0.312 131 M C -0.369 175.968 176.300 0.062 0.000 0.990 131 M CA -0.702 54.568 55.300 -0.050 0.000 0.927 131 M CB 1.759 34.344 32.600 -0.025 0.000 1.571 131 M HN 0.097 nan 8.290 nan 0.000 0.427 132 c N 2.820 121.515 118.600 0.159 0.000 2.550 132 c HA -0.024 4.546 4.570 -0.000 0.000 0.406 132 c C 0.946 175.095 174.090 0.099 0.000 1.366 132 c CA -0.196 56.208 56.329 0.125 0.000 1.712 132 c CB -0.908 41.727 42.510 0.209 0.000 2.613 132 c HN 0.831 nan 8.230 nan 0.000 0.608 133 E N 2.326 122.564 120.200 0.065 0.000 2.409 133 E HA 0.407 4.757 4.350 -0.000 0.000 0.257 133 E C 0.003 176.676 176.600 0.121 0.000 1.150 133 E CA -0.447 55.994 56.400 0.068 0.000 0.942 133 E CB 0.558 30.276 29.700 0.031 0.000 0.979 133 E HN 0.768 nan 8.360 nan 0.000 0.447 134 A N 1.427 124.307 122.820 0.101 0.000 2.520 134 A HA 0.422 4.742 4.320 -0.000 0.000 0.245 134 A C 1.216 178.873 177.584 0.121 0.000 1.072 134 A CA 0.449 52.545 52.037 0.099 0.000 0.761 134 A CB -0.694 18.349 19.000 0.072 0.000 1.004 134 A HN 1.146 nan 8.150 nan 0.000 0.499 135 G N 0.814 109.676 108.800 0.103 0.000 2.349 135 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.213 135 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.213 135 G C 0.312 175.270 174.900 0.096 0.000 1.044 135 G CA 0.219 45.372 45.100 0.089 0.000 0.633 135 G HN 1.415 nan 8.290 nan 0.000 0.506 136 Y N 3.464 123.793 120.300 0.048 0.000 2.810 136 Y HA 0.297 4.846 4.550 -0.000 0.000 0.332 136 Y C 1.945 177.867 175.900 0.037 0.000 1.243 136 Y CA 0.895 59.022 58.100 0.045 0.000 1.537 136 Y CB 0.952 39.442 38.460 0.050 0.000 1.265 136 Y HN 0.398 nan 8.280 nan 0.000 0.572 137 S N 1.347 116.512 115.700 -0.892 0.000 2.515 137 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 137 S C 0.440 174.820 174.600 -0.366 0.000 0.987 137 S CA 0.815 58.715 58.200 -0.499 0.000 0.936 137 S CB -0.135 62.797 63.200 -0.446 0.000 0.766 137 S HN 0.601 nan 8.310 nan 0.000 0.528 138 T N 1.867 116.165 114.554 -0.428 0.000 2.916 138 T HA 0.545 4.895 4.350 -0.000 0.000 0.305 138 T C -0.381 174.449 174.700 0.218 0.000 1.119 138 T CA -0.635 61.429 62.100 -0.060 0.000 1.008 138 T CB 2.055 70.920 68.868 -0.005 0.000 1.129 138 T HN 0.375 nan 8.240 nan 0.000 0.480 139 S N 1.483 117.281 115.700 0.164 0.000 2.632 139 S HA 0.314 4.784 4.470 -0.000 0.000 0.267 139 S C 1.089 175.825 174.600 0.226 0.000 1.276 139 S CA -0.532 57.785 58.200 0.196 0.000 0.998 139 S CB 0.386 63.667 63.200 0.135 0.000 0.953 139 S HN 0.736 nan 8.310 nan 0.000 0.547 140 Y N 1.893 122.245 120.300 0.088 0.000 2.081 140 Y HA -0.168 4.381 4.550 -0.000 0.000 0.280 140 Y C 2.234 178.157 175.900 0.039 0.000 1.163 140 Y CA 2.224 60.355 58.100 0.051 0.000 1.135 140 Y CB -0.301 38.181 38.460 0.036 0.000 0.970 140 Y HN 0.584 nan 8.280 nan 0.000 0.498 141 K N 0.479 121.021 120.400 0.237 0.000 2.211 141 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 141 K C 1.897 178.504 176.600 0.011 0.000 1.047 141 K CA 1.595 57.944 56.287 0.103 0.000 0.935 141 K CB -0.278 32.308 32.500 0.143 0.000 0.728 141 K HN 0.403 nan 8.250 nan 0.000 0.452 142 E N 0.311 120.530 120.200 0.031 0.000 2.158 142 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 142 E C 1.158 177.730 176.600 -0.046 0.000 0.982 142 E CA 0.876 57.282 56.400 0.009 0.000 0.823 142 E CB -0.106 29.620 29.700 0.043 0.000 0.766 142 E HN 0.165 nan 8.360 nan 0.000 0.468 143 D N -0.115 120.261 120.400 -0.041 0.000 2.340 143 D HA -0.015 4.625 4.640 -0.000 0.000 0.220 143 D C -0.267 175.919 176.300 -0.189 0.000 1.039 143 D CA 0.182 54.152 54.000 -0.050 0.000 0.866 143 D CB 0.204 41.041 40.800 0.062 0.000 0.913 143 D HN -0.095 nan 8.370 nan 0.000 0.523 144 K N 0.900 121.125 120.400 -0.292 0.000 2.412 144 K HA 0.096 4.416 4.320 -0.000 0.000 0.281 144 K C -0.072 176.226 176.600 -0.503 0.000 1.027 144 K CA 0.109 56.154 56.287 -0.403 0.000 0.989 144 K CB 0.649 32.820 32.500 -0.549 0.000 0.935 144 K HN 0.380 nan 8.250 nan 0.000 0.475 145 H N 2.318 121.144 119.070 -0.406 0.000 2.492 145 H HA 0.261 4.817 4.556 -0.000 0.000 0.345 145 H C -0.783 174.239 175.328 -0.509 0.000 1.136 145 H CA -0.644 55.240 56.048 -0.274 0.000 1.202 145 H CB 1.067 30.809 29.762 -0.033 0.000 1.524 145 H HN 0.424 nan 8.280 nan 0.000 0.506 146 Y N -0.180 119.991 120.300 -0.216 0.000 2.468 146 Y HA 0.336 4.886 4.550 -0.000 0.000 0.342 146 Y C 0.941 176.215 175.900 -1.044 0.000 1.021 146 Y CA -0.794 56.981 58.100 -0.542 0.000 1.079 146 Y CB 1.735 39.999 38.460 -0.328 0.000 1.226 146 Y HN 0.768 nan 8.280 nan 0.000 0.460 147 G N 0.701 108.655 108.800 -1.410 0.000 2.483 147 G HA2 0.051 4.011 3.960 -0.000 0.000 0.248 147 G HA3 0.051 4.011 3.960 -0.000 0.000 0.248 147 G C -0.288 174.375 174.900 -0.396 0.000 1.248 147 G CA 0.035 44.253 45.100 -1.470 0.000 0.838 147 G HN 0.753 nan 8.290 nan 0.000 0.566 148 Y N 1.160 121.237 120.300 -0.372 0.000 2.343 148 Y HA 0.190 4.739 4.550 -0.000 0.000 0.294 148 Y C 1.581 177.458 175.900 -0.038 0.000 1.122 148 Y CA 1.124 59.132 58.100 -0.154 0.000 1.173 148 Y CB 0.198 38.596 38.460 -0.104 0.000 1.077 148 Y HN 0.629 nan 8.280 nan 0.000 0.542 149 T N -0.784 113.748 114.554 -0.037 0.000 2.906 149 T HA 0.678 5.028 4.350 -0.000 0.000 0.295 149 T C -0.761 174.076 174.700 0.227 0.000 1.075 149 T CA -0.364 61.736 62.100 -0.001 0.000 1.005 149 T CB 1.882 70.748 68.868 -0.004 0.000 1.136 149 T HN 0.246 nan 8.240 nan 0.000 0.498 150 S N 1.004 116.836 115.700 0.220 0.000 2.541 150 S HA 0.850 5.320 4.470 -0.000 0.000 0.280 150 S C -1.451 173.226 174.600 0.128 0.000 1.112 150 S CA -0.961 57.319 58.200 0.132 0.000 0.925 150 S CB 1.088 64.426 63.200 0.231 0.000 1.067 150 S HN 1.272 nan 8.310 nan 0.000 0.479 151 Y N -1.750 118.494 120.300 -0.093 0.000 2.592 151 Y HA 0.765 5.315 4.550 -0.000 0.000 0.334 151 Y C -0.671 175.135 175.900 -0.157 0.000 1.136 151 Y CA -1.226 56.812 58.100 -0.103 0.000 1.042 151 Y CB 0.588 38.995 38.460 -0.088 0.000 1.325 151 Y HN 0.569 nan 8.280 nan 0.000 0.457 152 S N 1.248 116.963 115.700 0.027 0.000 2.562 152 S HA 0.605 5.074 4.470 -0.000 0.000 0.275 152 S C -0.569 174.058 174.600 0.045 0.000 1.281 152 S CA -0.748 57.432 58.200 -0.034 0.000 1.045 152 S CB 1.229 64.415 63.200 -0.022 0.000 0.962 152 S HN 0.500 nan 8.310 nan 0.000 0.503 153 V N 3.141 123.052 119.914 -0.004 0.000 2.394 153 V HA 0.301 4.420 4.120 -0.000 0.000 0.282 153 V C 0.431 176.525 176.094 0.000 0.000 1.031 153 V CA -0.659 61.656 62.300 0.026 0.000 0.881 153 V CB 1.567 33.391 31.823 0.002 0.000 0.982 153 V HN 0.909 nan 8.190 nan 0.000 0.451 154 S N 2.567 118.273 115.700 0.009 0.000 2.573 154 S HA -0.005 4.464 4.470 -0.000 0.000 0.277 154 S C 0.637 175.241 174.600 0.006 0.000 1.346 154 S CA -0.207 57.995 58.200 0.004 0.000 1.034 154 S CB 0.234 63.437 63.200 0.004 0.000 0.879 154 S HN 0.870 nan 8.310 nan 0.000 0.528 155 D N 2.024 122.430 120.400 0.009 0.000 2.669 155 D HA 0.007 4.647 4.640 -0.000 0.000 0.229 155 D C -0.649 175.668 176.300 0.029 0.000 1.092 155 D CA 0.416 54.429 54.000 0.022 0.000 1.175 155 D CB -0.229 40.586 40.800 0.025 0.000 1.133 155 D HN 0.285 nan 8.370 nan 0.000 0.471 156 S N 1.986 117.704 115.700 0.031 0.000 2.707 156 S HA 0.091 4.560 4.470 -0.000 0.000 0.303 156 S C 0.912 175.545 174.600 0.054 0.000 1.132 156 S CA -0.754 57.465 58.200 0.031 0.000 1.046 156 S CB 1.670 64.875 63.200 0.009 0.000 1.004 156 S HN 0.378 nan 8.310 nan 0.000 0.483 157 E N 3.765 124.010 120.200 0.075 0.000 2.095 157 E HA -0.268 4.082 4.350 -0.000 0.000 0.212 157 E C 1.172 177.765 176.600 -0.011 0.000 1.044 157 E CA 1.855 58.310 56.400 0.092 0.000 0.857 157 E CB -0.027 29.669 29.700 -0.007 0.000 0.764 157 E HN 0.662 nan 8.360 nan 0.000 0.462 158 K N -0.026 120.331 120.400 -0.072 0.000 2.280 158 K HA -0.162 4.157 4.320 -0.000 0.000 0.202 158 K C 2.078 178.630 176.600 -0.080 0.000 1.047 158 K CA 1.208 57.422 56.287 -0.121 0.000 0.942 158 K CB -0.020 32.417 32.500 -0.104 0.000 0.739 158 K HN 0.216 nan 8.250 nan 0.000 0.457 159 E N 0.338 120.523 120.200 -0.025 0.000 2.102 159 E HA -0.067 4.282 4.350 -0.000 0.000 0.190 159 E C 1.762 178.378 176.600 0.026 0.000 0.971 159 E CA 0.280 56.679 56.400 -0.002 0.000 0.821 159 E CB 0.327 30.029 29.700 0.004 0.000 0.777 159 E HN 0.077 nan 8.360 nan 0.000 0.460 160 I N 1.281 121.879 120.570 0.047 0.000 2.208 160 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 160 I C 2.447 178.634 176.117 0.117 0.000 1.097 160 I CA 1.405 62.740 61.300 0.058 0.000 1.363 160 I CB -1.124 36.900 38.000 0.040 0.000 1.051 160 I HN 0.302 nan 8.210 nan 0.000 0.413 161 M N 0.640 120.297 119.600 0.094 0.000 2.086 161 M HA -0.133 4.346 4.480 -0.000 0.000 0.261 161 M C 2.373 178.699 176.300 0.044 0.000 1.067 161 M CA 2.028 57.272 55.300 -0.093 0.000 1.116 161 M CB -0.587 31.565 32.600 -0.747 0.000 1.348 161 M HN 0.234 nan 8.290 nan 0.000 0.407 162 A N -0.259 122.565 122.820 0.005 0.000 2.168 162 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 162 A C 1.891 179.583 177.584 0.179 0.000 1.152 162 A CA 1.664 53.749 52.037 0.080 0.000 0.716 162 A CB -0.479 18.529 19.000 0.014 0.000 0.794 162 A HN 0.485 nan 8.150 nan 0.000 0.465 163 E N 0.583 120.887 120.200 0.172 0.000 2.030 163 E HA -0.059 4.291 4.350 -0.000 0.000 0.189 163 E C 1.637 178.397 176.600 0.267 0.000 0.974 163 E CA 1.098 57.616 56.400 0.196 0.000 0.807 163 E CB -0.474 29.320 29.700 0.156 0.000 0.771 163 E HN 0.520 nan 8.360 nan 0.000 0.451 164 I N 0.367 121.116 120.570 0.299 0.000 2.074 164 I HA -0.368 3.802 4.170 -0.000 0.000 0.238 164 I C 2.373 178.803 176.117 0.522 0.000 1.037 164 I CA 2.128 63.684 61.300 0.427 0.000 1.301 164 I CB -0.646 37.686 38.000 0.554 0.000 1.016 164 I HN 0.256 nan 8.210 nan 0.000 0.400 165 Y N 1.524 121.961 120.300 0.229 0.000 2.315 165 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 165 Y C 2.229 178.247 175.900 0.197 0.000 1.154 165 Y CA 1.669 59.722 58.100 -0.077 0.000 1.229 165 Y CB -0.047 38.299 38.460 -0.190 0.000 0.980 165 Y HN 0.093 nan 8.280 nan 0.000 0.540 166 K N -1.214 119.401 120.400 0.358 0.000 2.354 166 K HA 0.130 4.450 4.320 -0.000 0.000 0.194 166 K C 0.786 177.567 176.600 0.302 0.000 1.045 166 K CA 0.476 56.933 56.287 0.284 0.000 1.026 166 K CB 0.381 33.039 32.500 0.264 0.000 0.866 166 K HN 0.278 nan 8.250 nan 0.000 0.530 167 N N -0.297 118.596 118.700 0.322 0.000 2.008 167 N HA 0.066 4.806 4.740 -0.000 0.000 0.228 167 N C -0.139 175.481 175.510 0.183 0.000 1.375 167 N CA 0.532 53.762 53.050 0.300 0.000 0.856 167 N CB 2.236 40.928 38.487 0.342 0.000 1.096 167 N HN 0.197 nan 8.380 nan 0.000 0.489 168 G N 1.714 110.588 108.800 0.122 0.000 2.406 168 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.680 168 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.680 168 G C -3.178 171.809 174.900 0.144 0.000 1.338 168 G CA -1.089 43.984 45.100 -0.046 0.000 0.941 168 G HN -0.193 nan 8.290 nan 0.000 0.633 169 P HA 0.299 nan 4.420 nan 0.000 0.268 169 P C 0.552 177.907 177.300 0.092 0.000 1.189 169 P CA 0.411 63.595 63.100 0.140 0.000 0.771 169 P CB 0.562 32.318 31.700 0.093 0.000 0.822 170 V N -1.360 118.581 119.914 0.044 0.000 2.960 170 V HA 0.552 4.672 4.120 -0.000 0.000 0.315 170 V C -0.188 175.891 176.094 -0.025 0.000 1.087 170 V CA -1.096 61.187 62.300 -0.029 0.000 0.982 170 V CB 1.810 33.566 31.823 -0.111 0.000 1.039 170 V HN 0.462 nan 8.190 nan 0.000 0.437 171 E N 0.620 120.814 120.200 -0.010 0.000 2.313 171 E HA 0.681 5.031 4.350 -0.000 0.000 0.272 171 E C -0.002 176.550 176.600 -0.080 0.000 1.038 171 E CA 0.172 56.581 56.400 0.014 0.000 0.863 171 E CB 1.467 31.296 29.700 0.215 0.000 1.060 171 E HN 1.239 nan 8.360 nan 0.000 0.402 172 G N 0.993 109.756 108.800 -0.062 0.000 2.663 172 G HA2 0.694 4.654 3.960 -0.000 0.000 0.299 172 G HA3 0.694 4.654 3.960 -0.000 0.000 0.299 172 G C -1.738 173.162 174.900 -0.000 0.000 1.372 172 G CA -0.211 44.849 45.100 -0.067 0.000 0.781 172 G HN 0.689 nan 8.290 nan 0.000 0.491 173 A N -0.995 121.851 122.820 0.044 0.000 2.587 173 A HA 0.938 5.258 4.320 -0.000 0.000 0.293 173 A C -1.405 176.331 177.584 0.254 0.000 1.087 173 A CA -0.614 51.506 52.037 0.138 0.000 0.692 173 A CB 1.612 20.646 19.000 0.056 0.000 1.291 173 A HN 2.103 nan 8.150 nan 0.000 0.407 174 F N -1.346 118.564 119.950 -0.066 0.000 2.631 174 F HA 0.751 5.278 4.527 -0.000 0.000 0.308 174 F C -0.371 175.367 175.800 -0.104 0.000 1.097 174 F CA -1.163 56.803 58.000 -0.058 0.000 0.952 174 F CB 0.713 39.697 39.000 -0.027 0.000 1.307 174 F HN 0.356 nan 8.300 nan 0.000 0.450 175 T N 2.750 117.166 114.554 -0.231 0.000 2.799 175 T HA 0.430 4.780 4.350 -0.000 0.000 0.296 175 T C -0.079 174.267 174.700 -0.589 0.000 0.947 175 T CA -0.250 61.611 62.100 -0.398 0.000 1.141 175 T CB 0.568 69.295 68.868 -0.235 0.000 0.891 175 T HN 0.546 nan 8.240 nan 0.000 0.533 176 V N 5.484 124.926 119.914 -0.787 0.000 2.432 176 V HA 0.361 4.481 4.120 -0.000 0.000 0.271 176 V C -0.102 175.640 176.094 -0.587 0.000 1.046 176 V CA -0.505 61.379 62.300 -0.694 0.000 0.945 176 V CB -0.050 31.353 31.823 -0.700 0.000 0.992 176 V HN 0.674 nan 8.190 nan 0.000 0.471 177 F N 2.102 121.983 119.950 -0.115 0.000 2.408 177 F HA 0.295 4.822 4.527 -0.000 0.000 0.325 177 F C 1.765 177.659 175.800 0.157 0.000 1.082 177 F CA -0.198 57.811 58.000 0.015 0.000 1.032 177 F CB 1.331 40.324 39.000 -0.012 0.000 1.259 177 F HN 0.540 nan 8.300 nan 0.000 0.503 178 S N -0.797 115.097 115.700 0.323 0.000 2.474 178 S HA -0.176 4.293 4.470 -0.000 0.000 0.235 178 S C 1.340 176.113 174.600 0.287 0.000 0.997 178 S CA 1.083 59.419 58.200 0.227 0.000 0.949 178 S CB -0.675 62.622 63.200 0.161 0.000 0.766 178 S HN 0.777 nan 8.310 nan 0.000 0.517 179 D N 0.861 121.514 120.400 0.422 0.000 2.224 179 D HA -0.123 4.516 4.640 -0.000 0.000 0.205 179 D C 1.588 178.191 176.300 0.505 0.000 0.965 179 D CA 0.316 54.562 54.000 0.410 0.000 0.852 179 D CB -0.732 40.313 40.800 0.409 0.000 0.947 179 D HN 0.431 nan 8.370 nan 0.000 0.494 180 F N 1.768 121.978 119.950 0.435 0.000 2.126 180 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 180 F C 2.102 178.099 175.800 0.328 0.000 1.096 180 F CA 1.201 59.364 58.000 0.272 0.000 1.255 180 F CB -0.375 38.642 39.000 0.027 0.000 0.997 180 F HN -0.125 nan 8.300 nan 0.000 0.479 181 L N -0.312 121.029 121.223 0.196 0.000 2.187 181 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 181 L C 1.704 178.732 176.870 0.264 0.000 1.100 181 L CA 1.699 56.598 54.840 0.099 0.000 0.765 181 L CB -1.130 40.784 42.059 -0.242 0.000 0.904 181 L HN 0.343 nan 8.230 nan 0.000 0.437 182 T N -4.307 110.349 114.554 0.169 0.000 3.275 182 T HA 0.125 4.475 4.350 -0.000 0.000 0.265 182 T C -0.157 174.572 174.700 0.049 0.000 0.978 182 T CA -0.525 61.642 62.100 0.112 0.000 0.923 182 T CB -0.524 68.400 68.868 0.092 0.000 1.126 182 T HN 0.131 nan 8.240 nan 0.000 0.538 183 Y N 1.877 122.091 120.300 -0.143 0.000 2.326 183 Y HA 0.476 5.026 4.550 -0.000 0.000 0.333 183 Y C 0.891 176.565 175.900 -0.377 0.000 1.240 183 Y CA -0.047 57.934 58.100 -0.198 0.000 1.365 183 Y CB 1.096 39.422 38.460 -0.223 0.000 1.289 183 Y HN 0.101 nan 8.280 nan 0.000 0.548 184 K N 1.716 121.501 120.400 -1.025 0.000 2.770 184 K HA 0.211 4.531 4.320 -0.000 0.000 0.195 184 K C -0.696 175.363 176.600 -0.902 0.000 1.515 184 K CA 0.453 56.269 56.287 -0.785 0.000 1.199 184 K CB 0.900 33.147 32.500 -0.422 0.000 1.681 184 K HN 0.514 nan 8.250 nan 0.000 0.586 185 S N -0.346 114.690 115.700 -1.107 0.000 2.567 185 S HA 0.621 5.090 4.470 -0.000 0.000 0.270 185 S C -0.348 174.064 174.600 -0.313 0.000 1.152 185 S CA 0.103 57.975 58.200 -0.547 0.000 0.835 185 S CB 1.388 64.416 63.200 -0.286 0.000 1.115 185 S HN 0.602 nan 8.310 nan 0.000 0.459 186 G N 0.594 109.365 108.800 -0.048 0.000 2.615 186 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.218 186 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.218 186 G C -1.032 174.009 174.900 0.234 0.000 1.339 186 G CA -0.332 44.808 45.100 0.066 0.000 0.884 186 G HN 1.716 nan 8.290 nan 0.000 0.559 187 V N 0.712 120.746 119.914 0.200 0.000 2.370 187 V HA 0.468 4.588 4.120 -0.000 0.000 0.283 187 V C 0.147 176.416 176.094 0.292 0.000 1.023 187 V CA -0.508 61.937 62.300 0.243 0.000 0.857 187 V CB 1.308 33.236 31.823 0.175 0.000 0.985 187 V HN 0.835 nan 8.190 nan 0.000 0.443 188 Y N 5.729 126.183 120.300 0.256 0.000 2.650 188 Y HA 0.234 4.784 4.550 -0.000 0.000 0.331 188 Y C 0.391 176.353 175.900 0.102 0.000 1.165 188 Y CA 0.576 58.813 58.100 0.229 0.000 1.473 188 Y CB 0.188 38.792 38.460 0.240 0.000 1.224 188 Y HN 0.487 nan 8.280 nan 0.000 0.533 189 K N 5.321 125.358 120.400 -0.606 0.000 2.397 189 K HA 0.125 4.445 4.320 -0.000 0.000 0.253 189 K C -1.612 174.581 176.600 -0.678 0.000 0.932 189 K CA -1.009 54.883 56.287 -0.658 0.000 0.795 189 K CB 0.830 33.125 32.500 -0.341 0.000 1.159 189 K HN 0.836 nan 8.250 nan 0.000 0.424 190 H N 2.573 121.463 119.070 -0.300 0.000 3.015 190 H HA 0.098 4.653 4.556 -0.000 0.000 0.268 190 H C 0.231 175.505 175.328 -0.090 0.000 1.113 190 H CA 0.618 56.604 56.048 -0.103 0.000 1.479 190 H CB 0.643 30.470 29.762 0.108 0.000 1.493 190 H HN 0.622 nan 8.280 nan 0.000 0.486 191 E N 3.702 123.591 120.200 -0.519 0.000 2.402 191 E HA 0.408 4.757 4.350 -0.000 0.000 0.261 191 E C 0.540 176.788 176.600 -0.586 0.000 0.823 191 E CA 0.612 56.756 56.400 -0.426 0.000 1.205 191 E CB -0.062 29.518 29.700 -0.200 0.000 1.431 191 E HN 0.728 nan 8.360 nan 0.000 0.518 192 A N -0.660 121.986 122.820 -0.290 0.000 2.250 192 A HA 0.675 4.995 4.320 -0.000 0.000 0.283 192 A C 0.317 177.911 177.584 0.016 0.000 1.206 192 A CA 0.241 52.191 52.037 -0.146 0.000 0.840 192 A CB -0.066 18.922 19.000 -0.020 0.000 1.220 192 A HN 0.509 nan 8.150 nan 0.000 0.505 193 G N -0.884 108.040 108.800 0.207 0.000 2.465 193 G HA2 0.322 4.282 3.960 -0.000 0.000 0.681 193 G HA3 0.322 4.282 3.960 -0.000 0.000 0.681 193 G C -1.440 173.757 174.900 0.495 0.000 1.340 193 G CA -0.164 45.184 45.100 0.413 0.000 0.884 193 G HN 0.845 nan 8.290 nan 0.000 0.650 194 D N -0.664 119.984 120.400 0.413 0.000 2.272 194 D HA 0.588 5.228 4.640 -0.000 0.000 0.247 194 D C 0.857 177.295 176.300 0.231 0.000 0.990 194 D CA 0.135 54.340 54.000 0.341 0.000 0.931 194 D CB 1.989 42.892 40.800 0.173 0.000 1.195 194 D HN 1.069 nan 8.370 nan 0.000 0.477 195 V N 0.762 120.692 119.914 0.026 0.000 2.555 195 V HA 0.279 4.398 4.120 -0.000 0.000 0.286 195 V C 0.782 176.713 176.094 -0.272 0.000 1.044 195 V CA 0.005 62.061 62.300 -0.406 0.000 1.026 195 V CB 1.053 32.675 31.823 -0.335 0.000 0.981 195 V HN 0.548 nan 8.190 nan 0.000 0.480 196 M N 3.600 122.984 119.600 -0.361 0.000 2.329 196 M HA 0.514 4.994 4.480 -0.000 0.000 0.281 196 M C 0.884 177.049 176.300 -0.226 0.000 1.088 196 M CA 0.803 55.972 55.300 -0.218 0.000 1.108 196 M CB 1.132 33.635 32.600 -0.162 0.000 1.657 196 M HN 1.122 nan 8.290 nan 0.000 0.579 197 G N 0.102 108.709 108.800 -0.322 0.000 2.346 197 G HA2 0.176 4.136 3.960 -0.000 0.000 0.294 197 G HA3 0.176 4.136 3.960 -0.000 0.000 0.294 197 G C -0.635 174.078 174.900 -0.311 0.000 1.294 197 G CA -0.720 44.225 45.100 -0.260 0.000 0.962 197 G HN 0.341 nan 8.290 nan 0.000 0.508 198 G N -1.321 107.348 108.800 -0.218 0.000 2.594 198 G HA2 0.545 4.505 3.960 -0.000 0.000 0.243 198 G HA3 0.545 4.505 3.960 -0.000 0.000 0.243 198 G C -0.552 174.223 174.900 -0.208 0.000 1.229 198 G CA 0.415 45.381 45.100 -0.223 0.000 0.843 198 G HN 1.279 nan 8.290 nan 0.000 0.578 199 H N -0.623 118.181 119.070 -0.443 0.000 3.096 199 H HA 0.544 5.100 4.556 -0.000 0.000 0.335 199 H C -0.231 175.043 175.328 -0.090 0.000 0.990 199 H CA -0.118 55.728 56.048 -0.336 0.000 1.393 199 H CB 1.115 30.532 29.762 -0.575 0.000 1.742 199 H HN 0.706 nan 8.280 nan 0.000 0.501 200 A N 4.680 127.360 122.820 -0.233 0.000 2.362 200 A HA 0.575 4.895 4.320 -0.000 0.000 0.276 200 A C -0.422 176.969 177.584 -0.321 0.000 1.153 200 A CA -0.067 51.875 52.037 -0.158 0.000 0.813 200 A CB -0.617 18.368 19.000 -0.025 0.000 1.081 200 A HN 0.589 nan 8.150 nan 0.000 0.507 201 I N -0.669 119.805 120.570 -0.160 0.000 3.466 201 I HA 0.751 4.921 4.170 -0.000 0.000 0.311 201 I C -0.288 175.757 176.117 -0.120 0.000 1.155 201 I CA -1.354 59.840 61.300 -0.176 0.000 0.959 201 I CB 1.521 39.472 38.000 -0.081 0.000 1.332 201 I HN 0.635 nan 8.210 nan 0.000 0.483 202 R N 1.412 121.835 120.500 -0.129 0.000 2.480 202 R HA 0.772 5.112 4.340 -0.000 0.000 0.306 202 R C -1.774 174.465 176.300 -0.102 0.000 0.958 202 R CA -0.537 55.507 56.100 -0.093 0.000 0.861 202 R CB 1.222 31.473 30.300 -0.082 0.000 1.171 202 R HN 0.781 nan 8.270 nan 0.000 0.445 203 I N 6.669 127.187 120.570 -0.087 0.000 2.353 203 I HA 0.193 4.363 4.170 -0.000 0.000 0.293 203 I C 0.590 176.754 176.117 0.078 0.000 0.992 203 I CA -0.623 60.638 61.300 -0.065 0.000 1.268 203 I CB 1.685 39.558 38.000 -0.213 0.000 1.387 203 I HN 0.696 nan 8.210 nan 0.000 0.478 204 L N 3.234 124.565 121.223 0.180 0.000 3.259 204 L HA 0.800 5.140 4.340 -0.000 0.000 0.292 204 L C 0.232 177.305 176.870 0.339 0.000 1.219 204 L CA -0.225 54.767 54.840 0.254 0.000 1.035 204 L CB 0.483 42.667 42.059 0.208 0.000 1.424 204 L HN 0.670 nan 8.230 nan 0.000 0.603 205 G N -0.691 108.382 108.800 0.456 0.000 2.317 205 G HA2 0.404 4.364 3.960 -0.000 0.000 0.293 205 G HA3 0.404 4.364 3.960 -0.000 0.000 0.293 205 G C -2.522 172.796 174.900 0.698 0.000 1.287 205 G CA -0.137 45.276 45.100 0.523 0.000 0.850 205 G HN 0.478 nan 8.290 nan 0.000 0.515 206 W N -1.330 120.128 121.300 0.263 0.000 2.988 206 W HA 0.904 5.564 4.660 -0.000 0.000 0.355 206 W C 0.141 176.465 176.519 -0.325 0.000 1.233 206 W CA -0.635 56.651 57.345 -0.099 0.000 1.176 206 W CB 1.012 30.327 29.460 -0.242 0.000 1.477 206 W HN 1.904 nan 8.180 nan 0.000 0.582 207 G N -0.139 108.387 108.800 -0.455 0.000 2.335 207 G HA2 0.486 4.446 3.960 -0.000 0.000 0.291 207 G HA3 0.486 4.446 3.960 -0.000 0.000 0.291 207 G C -2.327 172.283 174.900 -0.483 0.000 1.261 207 G CA -0.798 44.050 45.100 -0.420 0.000 0.871 207 G HN 0.907 nan 8.290 nan 0.000 0.491 208 I N 0.728 121.268 120.570 -0.051 0.000 2.531 208 I HA 0.310 4.480 4.170 -0.000 0.000 0.283 208 I C -0.951 175.313 176.117 0.244 0.000 1.083 208 I CA -0.405 60.950 61.300 0.091 0.000 1.071 208 I CB 2.140 40.160 38.000 0.034 0.000 1.210 208 I HN 0.549 nan 8.210 nan 0.000 0.450 209 E N 6.058 126.461 120.200 0.339 0.000 1.993 209 E HA 0.300 4.650 4.350 -0.000 0.000 0.271 209 E C -0.280 176.389 176.600 0.115 0.000 1.008 209 E CA -0.085 56.437 56.400 0.204 0.000 0.814 209 E CB 0.152 29.945 29.700 0.154 0.000 1.098 209 E HN 0.582 nan 8.360 nan 0.000 0.407 210 N N 3.688 122.435 118.700 0.078 0.000 2.758 210 N HA -0.256 4.484 4.740 -0.000 0.000 0.248 210 N C 0.650 176.186 175.510 0.043 0.000 1.076 210 N CA 0.412 53.491 53.050 0.049 0.000 0.696 210 N CB -1.130 37.380 38.487 0.038 0.000 0.979 210 N HN 0.826 nan 8.380 nan 0.000 0.550 211 G N -2.370 106.457 108.800 0.045 0.000 2.363 211 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.238 211 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.238 211 G C 0.183 175.105 174.900 0.036 0.000 1.062 211 G CA 0.143 45.262 45.100 0.031 0.000 0.629 211 G HN 0.592 nan 8.290 nan 0.000 0.514 212 V N 4.327 124.278 119.914 0.061 0.000 2.421 212 V HA 0.385 4.505 4.120 -0.000 0.000 0.271 212 V C -1.345 174.808 176.094 0.099 0.000 1.031 212 V CA -0.797 61.547 62.300 0.073 0.000 1.032 212 V CB 0.777 32.656 31.823 0.094 0.000 1.009 212 V HN 0.347 nan 8.190 nan 0.000 0.477 213 P HA 0.292 nan 4.420 nan 0.000 0.276 213 P C -1.183 176.086 177.300 -0.052 0.000 1.230 213 P CA 0.059 63.110 63.100 -0.081 0.000 0.776 213 P CB 0.578 32.184 31.700 -0.157 0.000 0.888 214 Y N 0.201 120.471 120.300 -0.049 0.000 2.634 214 Y HA 0.760 5.310 4.550 -0.000 0.000 0.340 214 Y C -1.487 174.415 175.900 0.003 0.000 1.058 214 Y CA -1.706 56.400 58.100 0.011 0.000 1.081 214 Y CB 0.878 39.407 38.460 0.116 0.000 1.295 214 Y HN 0.277 nan 8.280 nan 0.000 0.487 215 W N 2.238 123.712 121.300 0.291 0.000 2.551 215 W HA 0.587 5.246 4.660 -0.000 0.000 0.330 215 W C -1.097 175.626 176.519 0.340 0.000 1.063 215 W CA -0.959 56.525 57.345 0.231 0.000 1.222 215 W CB 1.898 31.429 29.460 0.119 0.000 1.349 215 W HN 0.500 nan 8.180 nan 0.000 0.536 216 L N 4.542 126.116 121.223 0.585 0.000 2.315 216 L HA 0.510 4.849 4.340 -0.000 0.000 0.283 216 L C -0.616 176.338 176.870 0.141 0.000 1.089 216 L CA -0.293 54.772 54.840 0.374 0.000 0.833 216 L CB 0.179 42.457 42.059 0.365 0.000 1.170 216 L HN 0.188 nan 8.230 nan 0.000 0.442 217 V N 4.811 124.647 119.914 -0.130 0.000 2.540 217 V HA 0.730 4.850 4.120 -0.000 0.000 0.302 217 V C 0.171 176.106 176.094 -0.266 0.000 1.035 217 V CA -0.756 61.288 62.300 -0.426 0.000 0.873 217 V CB 1.419 32.452 31.823 -1.317 0.000 0.992 217 V HN 0.914 nan 8.190 nan 0.000 0.428 218 A N 3.805 126.494 122.820 -0.218 0.000 2.279 218 A HA 0.456 4.776 4.320 -0.000 0.000 0.306 218 A C 0.138 177.616 177.584 -0.176 0.000 1.300 218 A CA -0.286 51.539 52.037 -0.354 0.000 0.925 218 A CB -0.263 18.499 19.000 -0.396 0.000 1.152 218 A HN 0.923 nan 8.150 nan 0.000 0.544 219 N N 0.927 119.620 118.700 -0.012 0.000 2.424 219 N HA 0.212 4.951 4.740 -0.000 0.000 0.257 219 N C 0.890 176.269 175.510 -0.220 0.000 1.250 219 N CA 0.328 53.325 53.050 -0.089 0.000 0.946 219 N CB 0.488 38.920 38.487 -0.092 0.000 1.175 219 N HN 0.602 nan 8.380 nan 0.000 0.477 220 S N 0.635 116.119 115.700 -0.360 0.000 2.506 220 S HA 0.180 4.650 4.470 -0.000 0.000 0.245 220 S C -0.335 174.055 174.600 -0.350 0.000 1.088 220 S CA -0.742 57.269 58.200 -0.316 0.000 1.099 220 S CB -0.206 62.791 63.200 -0.338 0.000 0.805 220 S HN 0.581 nan 8.310 nan 0.000 0.461 221 W N 2.650 123.744 121.300 -0.343 0.000 3.194 221 W HA 0.492 5.152 4.660 -0.000 0.000 0.408 221 W C 0.673 177.036 176.519 -0.261 0.000 1.072 221 W CA -1.587 55.379 57.345 -0.632 0.000 1.953 221 W CB -1.383 27.692 29.460 -0.641 0.000 1.091 221 W HN 0.433 nan 8.180 nan 0.000 0.699 222 N N -0.417 118.328 118.700 0.075 0.000 6.535 222 N HA -0.250 4.490 4.740 -0.000 0.000 0.409 222 N C 0.779 176.435 175.510 0.242 0.000 0.975 222 N CA 1.506 54.652 53.050 0.160 0.000 1.813 222 N CB -0.758 37.847 38.487 0.197 0.000 0.751 222 N HN 0.087 nan 8.380 nan 0.000 0.467 223 A N 0.026 122.971 122.820 0.208 0.000 2.147 223 A HA -0.010 4.309 4.320 -0.000 0.000 0.211 223 A C 1.396 179.106 177.584 0.211 0.000 1.160 223 A CA 1.521 53.688 52.037 0.217 0.000 0.781 223 A CB -0.159 18.947 19.000 0.177 0.000 0.842 223 A HN 0.738 nan 8.150 nan 0.000 0.475 224 D N -1.755 118.767 120.400 0.203 0.000 2.323 224 D HA -0.098 4.542 4.640 -0.000 0.000 0.209 224 D C 0.632 177.034 176.300 0.170 0.000 0.973 224 D CA -0.144 53.948 54.000 0.153 0.000 0.874 224 D CB -0.464 40.411 40.800 0.125 0.000 0.930 224 D HN 0.540 nan 8.370 nan 0.000 0.521 225 W N 2.557 123.953 121.300 0.160 0.000 2.311 225 W HA 0.415 5.075 4.660 -0.000 0.000 0.310 225 W C 1.008 177.651 176.519 0.208 0.000 1.274 225 W CA 1.256 58.717 57.345 0.193 0.000 1.215 225 W CB 0.611 30.248 29.460 0.295 0.000 1.227 225 W HN 0.325 nan 8.180 nan 0.000 0.523 226 G N 4.612 112.802 108.800 -1.018 0.000 2.601 226 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.261 226 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.261 226 G C -0.372 174.371 174.900 -0.262 0.000 1.289 226 G CA 0.212 44.751 45.100 -0.936 0.000 0.920 226 G HN 0.850 nan 8.290 nan 0.000 0.571 227 D N 1.712 122.087 120.400 -0.042 0.000 2.600 227 D HA 0.281 4.920 4.640 -0.000 0.000 0.226 227 D C 1.126 177.554 176.300 0.213 0.000 1.119 227 D CA 0.628 54.671 54.000 0.071 0.000 1.051 227 D CB -1.077 39.814 40.800 0.152 0.000 1.106 227 D HN 0.547 nan 8.370 nan 0.000 0.491 228 N N 2.397 121.196 118.700 0.166 0.000 2.725 228 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 228 N C 1.068 176.822 175.510 0.407 0.000 1.103 228 N CA 1.215 54.414 53.050 0.248 0.000 0.707 228 N CB -1.256 37.357 38.487 0.210 0.000 1.043 228 N HN 0.688 nan 8.380 nan 0.000 0.553 229 G N -2.343 106.686 108.800 0.382 0.000 2.241 229 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.244 229 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.244 229 G C 0.042 175.137 174.900 0.325 0.000 0.998 229 G CA 0.397 45.714 45.100 0.362 0.000 0.621 229 G HN 0.331 nan 8.290 nan 0.000 0.519 230 F N 0.841 120.987 119.950 0.327 0.000 2.408 230 F HA 0.821 5.348 4.527 -0.000 0.000 0.325 230 F C 0.498 176.599 175.800 0.503 0.000 1.082 230 F CA -1.144 57.045 58.000 0.315 0.000 1.032 230 F CB 1.044 40.138 39.000 0.157 0.000 1.259 230 F HN 0.239 nan 8.300 nan 0.000 0.503 231 F N -1.409 118.793 119.950 0.420 0.000 2.643 231 F HA 0.757 5.284 4.527 -0.000 0.000 0.314 231 F C -1.580 174.332 175.800 0.186 0.000 1.096 231 F CA -1.668 56.488 58.000 0.260 0.000 0.953 231 F CB 1.424 40.394 39.000 -0.051 0.000 1.345 231 F HN 0.235 nan 8.300 nan 0.000 0.468 232 K N 2.262 122.817 120.400 0.259 0.000 2.244 232 K HA 0.697 5.017 4.320 -0.000 0.000 0.260 232 K C -1.509 175.316 176.600 0.376 0.000 0.951 232 K CA -0.699 55.691 56.287 0.173 0.000 0.826 232 K CB 2.651 35.072 32.500 -0.133 0.000 1.108 232 K HN 0.801 nan 8.250 nan 0.000 0.433 233 I N 3.412 124.237 120.570 0.425 0.000 2.608 233 I HA 0.212 4.382 4.170 -0.000 0.000 0.295 233 I C -0.591 175.795 176.117 0.447 0.000 1.049 233 I CA -1.391 60.218 61.300 0.516 0.000 1.063 233 I CB 1.410 39.733 38.000 0.537 0.000 1.248 233 I HN 0.542 nan 8.210 nan 0.000 0.424 234 L N 7.015 128.424 121.223 0.309 0.000 2.517 234 L HA 0.088 4.428 4.340 -0.000 0.000 0.294 234 L C -0.248 176.755 176.870 0.222 0.000 1.264 234 L CA 1.028 55.980 54.840 0.187 0.000 0.839 234 L CB 0.155 42.209 42.059 -0.007 0.000 1.098 234 L HN 0.735 nan 8.230 nan 0.000 0.525 235 R N 1.814 122.340 120.500 0.043 0.000 2.744 235 R HA 0.574 4.914 4.340 -0.000 0.000 0.279 235 R C 0.362 176.635 176.300 -0.045 0.000 0.977 235 R CA 0.010 56.049 56.100 -0.101 0.000 0.906 235 R CB 1.481 31.364 30.300 -0.695 0.000 1.197 235 R HN 0.958 nan 8.270 nan 0.000 0.463 236 G N 1.865 110.693 108.800 0.047 0.000 2.175 236 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 236 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 236 G C 0.257 175.211 174.900 0.091 0.000 0.982 236 G CA 0.382 45.505 45.100 0.039 0.000 0.641 236 G HN 0.641 nan 8.290 nan 0.000 0.527 237 E N -0.027 120.267 120.200 0.156 0.000 2.693 237 E HA 0.189 4.539 4.350 -0.000 0.000 0.214 237 E C 1.072 177.777 176.600 0.176 0.000 0.990 237 E CA 0.042 56.538 56.400 0.160 0.000 1.047 237 E CB -0.254 29.565 29.700 0.198 0.000 1.039 237 E HN 0.478 nan 8.360 nan 0.000 0.475 238 N N 1.770 120.578 118.700 0.180 0.000 2.677 238 N HA -0.256 4.484 4.740 -0.000 0.000 0.249 238 N C -0.282 175.329 175.510 0.169 0.000 1.073 238 N CA 0.006 53.154 53.050 0.164 0.000 0.737 238 N CB -0.750 37.800 38.487 0.104 0.000 0.999 238 N HN 0.407 nan 8.380 nan 0.000 0.543 239 H N 0.244 119.434 119.070 0.200 0.000 3.145 239 H HA -0.023 4.533 4.556 -0.000 0.000 0.288 239 H C 0.994 176.490 175.328 0.281 0.000 0.969 239 H CA 1.540 57.724 56.048 0.226 0.000 1.444 239 H CB 0.240 30.147 29.762 0.242 0.000 1.500 239 H HN 0.477 nan 8.280 nan 0.000 0.552 240 C N 3.533 122.701 119.300 -0.220 0.000 4.259 240 C HA -0.213 4.247 4.460 -0.000 0.000 0.294 240 C C 1.658 176.746 174.990 0.163 0.000 1.459 240 C CA 1.276 60.336 59.018 0.070 0.000 2.016 240 C CB -2.340 25.586 27.740 0.311 0.000 1.274 240 C HN 1.222 nan 8.230 nan 0.000 0.792 241 G N -1.039 107.831 108.800 0.117 0.000 2.143 241 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.249 241 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.249 241 G C 0.495 175.475 174.900 0.134 0.000 0.981 241 G CA 0.416 45.582 45.100 0.110 0.000 0.665 241 G HN 0.809 nan 8.290 nan 0.000 0.528 242 I N 0.682 121.361 120.570 0.183 0.000 2.423 242 I HA 0.032 4.202 4.170 -0.000 0.000 0.254 242 I C 1.983 178.107 176.117 0.012 0.000 1.151 242 I CA 2.189 63.565 61.300 0.127 0.000 1.421 242 I CB -0.023 38.087 38.000 0.183 0.000 1.079 242 I HN 0.421 nan 8.210 nan 0.000 0.431 243 E N -1.481 118.760 120.200 0.070 0.000 2.476 243 E HA 0.118 4.468 4.350 -0.000 0.000 0.196 243 E C 1.973 178.583 176.600 0.017 0.000 1.029 243 E CA 0.057 56.477 56.400 0.033 0.000 0.896 243 E CB 0.296 30.080 29.700 0.139 0.000 1.012 243 E HN 0.229 nan 8.360 nan 0.000 0.475 244 S N 0.549 116.264 115.700 0.025 0.000 2.458 244 S HA 0.056 4.526 4.470 -0.000 0.000 0.223 244 S C 0.460 175.058 174.600 -0.003 0.000 1.019 244 S CA 0.563 58.774 58.200 0.018 0.000 0.937 244 S CB 0.219 63.438 63.200 0.031 0.000 0.788 244 S HN 0.179 nan 8.310 nan 0.000 0.511 245 E N 1.281 121.472 120.200 -0.016 0.000 3.666 245 E HA 0.238 4.588 4.350 -0.000 0.000 0.230 245 E C -1.418 175.145 176.600 -0.061 0.000 1.235 245 E CA -0.154 56.231 56.400 -0.025 0.000 1.096 245 E CB 0.790 30.491 29.700 0.001 0.000 1.287 245 E HN 0.167 nan 8.360 nan 0.000 0.406 246 I N 2.110 122.624 120.570 -0.094 0.000 2.336 246 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 246 I C 0.164 176.156 176.117 -0.207 0.000 0.991 246 I CA -0.885 60.325 61.300 -0.150 0.000 1.227 246 I CB 1.107 39.016 38.000 -0.151 0.000 1.366 246 I HN -0.001 nan 8.210 nan 0.000 0.466 247 V N 4.596 124.317 119.914 -0.322 0.000 3.040 247 V HA 1.009 5.129 4.120 -0.000 0.000 0.312 247 V C 0.097 175.574 176.094 -1.029 0.000 1.115 247 V CA -0.575 61.377 62.300 -0.580 0.000 0.998 247 V CB 1.893 33.392 31.823 -0.540 0.000 1.042 247 V HN 0.983 nan 8.190 nan 0.000 0.433 248 A N 1.019 122.925 122.820 -1.523 0.000 2.573 248 A HA 1.051 5.371 4.320 -0.000 0.000 0.310 248 A C -0.317 176.223 177.584 -1.739 0.000 1.142 248 A CA -0.147 50.772 52.037 -1.864 0.000 0.620 248 A CB 1.230 19.666 19.000 -0.940 0.000 1.382 248 A HN 2.276 nan 8.150 nan 0.000 0.545 249 G N -1.244 107.016 108.800 -0.899 0.000 2.340 249 G HA2 0.562 4.522 3.960 -0.000 0.000 0.298 249 G HA3 0.562 4.522 3.960 -0.000 0.000 0.298 249 G C -2.079 173.080 174.900 0.433 0.000 1.498 249 G CA -0.502 44.623 45.100 0.042 0.000 0.847 249 G HN 0.899 nan 8.290 nan 0.000 0.594 250 I N 2.054 122.866 120.570 0.403 0.000 2.406 250 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 250 I C -1.993 174.209 176.117 0.142 0.000 0.999 250 I CA -3.208 58.189 61.300 0.162 0.000 1.124 250 I CB 1.384 39.435 38.000 0.084 0.000 1.289 250 I HN 0.238 nan 8.210 nan 0.000 0.441 251 P HA 0.015 nan 4.420 nan 0.000 0.265 251 P C -0.223 177.040 177.300 -0.063 0.000 1.187 251 P CA -0.281 62.822 63.100 0.004 0.000 0.766 251 P CB 0.880 32.716 31.700 0.226 0.000 0.820 252 R N 2.255 122.656 120.500 -0.165 0.000 2.267 252 R HA 0.361 4.701 4.340 -0.000 0.000 0.319 252 R C 0.039 176.297 176.300 -0.071 0.000 1.067 252 R CA 0.192 56.218 56.100 -0.124 0.000 0.936 252 R CB 0.056 30.279 30.300 -0.127 0.000 1.006 252 R HN 0.642 nan 8.270 nan 0.000 0.452 253 T N 0.000 114.508 114.554 -0.076 0.000 3.816 253 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 253 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 253 T CB 0.000 68.895 68.868 0.045 0.000 0.612 253 T HN 0.000 nan 8.240 nan 0.000 0.658