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 1kn0_1_B DATA FIRST_RESID 25 DATA SEQUENCE CFGQCQYTAE EYQAIQKALR QRLGPEYISS RMAGGGQKVC YIEGHRVINL DATA SEQUENCE ANEMFGYNGW AHSITQQNVD FVDLNNGKFY VGVCAFVRVQ LKDGSYHEDV DATA SEQUENCE GYGVSEGLKS KALSLEKARK EAVTDGLKRA LRSFGNALGN CILDKDYLRS DATA SEQUENCE LNKLPRQLPL EVDLTKAKRQ DLEPSVEEAR YNSC 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 25 C HA 0.000 nan 4.460 nan 0.000 0.325 25 C C 0.000 174.995 174.990 0.009 0.000 1.270 25 C CA 0.000 59.027 59.018 0.015 0.000 1.963 25 C CB 0.000 27.767 27.740 0.044 0.000 2.134 26 F N 2.055 121.968 119.950 -0.061 0.000 2.427 26 F HA 0.533 5.060 4.527 -0.000 0.000 0.352 26 F C 1.494 177.262 175.800 -0.054 0.000 1.100 26 F CA 2.322 60.281 58.000 -0.068 0.000 1.191 26 F CB 1.079 40.040 39.000 -0.066 0.000 1.128 26 F HN 1.724 nan 8.300 nan 0.000 0.533 27 G N 3.530 112.045 108.800 -0.475 0.000 2.284 27 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.247 27 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.247 27 G C 1.010 175.821 174.900 -0.148 0.000 1.012 27 G CA 0.506 45.484 45.100 -0.204 0.000 0.618 27 G HN 0.545 nan 8.290 nan 0.000 0.521 28 Q N -0.077 119.639 119.800 -0.141 0.000 2.141 28 Q HA 0.183 4.523 4.340 -0.000 0.000 0.194 28 Q C 1.923 177.838 176.000 -0.141 0.000 0.975 28 Q CA 0.927 56.669 55.803 -0.102 0.000 0.834 28 Q CB -0.677 28.025 28.738 -0.060 0.000 0.916 28 Q HN 0.617 nan 8.270 nan 0.000 0.484 29 C N 3.036 122.228 119.300 -0.180 0.000 2.430 29 C HA -0.086 4.374 4.460 -0.000 0.000 0.393 29 C C 0.689 175.536 174.990 -0.240 0.000 1.414 29 C CA 0.439 59.332 59.018 -0.208 0.000 1.606 29 C CB -0.815 26.767 27.740 -0.262 0.000 2.562 29 C HN 0.343 nan 8.230 nan 0.000 0.593 30 Q N 0.904 120.595 119.800 -0.181 0.000 2.342 30 Q HA 0.397 4.737 4.340 -0.000 0.000 0.267 30 Q C -1.124 174.808 176.000 -0.114 0.000 1.038 30 Q CA -0.545 55.182 55.803 -0.126 0.000 0.832 30 Q CB 1.609 30.317 28.738 -0.050 0.000 1.323 30 Q HN 0.691 nan 8.270 nan 0.000 0.448 31 Y N 1.124 121.420 120.300 -0.006 0.000 2.511 31 Y HA 0.005 4.555 4.550 -0.000 0.000 0.332 31 Y C 1.244 177.170 175.900 0.044 0.000 1.177 31 Y CA 0.168 58.291 58.100 0.039 0.000 1.422 31 Y CB 0.669 39.192 38.460 0.105 0.000 1.271 31 Y HN 0.514 nan 8.280 nan 0.000 0.550 32 T N -0.832 113.853 114.554 0.218 0.000 2.868 32 T HA 0.389 4.739 4.350 -0.000 0.000 0.292 32 T C 1.265 176.075 174.700 0.183 0.000 1.028 32 T CA -0.410 61.775 62.100 0.142 0.000 1.059 32 T CB 1.444 70.372 68.868 0.101 0.000 0.991 32 T HN 0.783 nan 8.240 nan 0.000 0.531 33 A N 1.227 124.127 122.820 0.134 0.000 1.908 33 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 33 A C 2.152 179.835 177.584 0.165 0.000 1.181 33 A CA 1.936 54.071 52.037 0.164 0.000 0.627 33 A CB -1.054 18.008 19.000 0.104 0.000 0.818 33 A HN 0.954 nan 8.150 nan 0.000 0.445 34 E N -0.347 119.919 120.200 0.109 0.000 2.038 34 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 34 E C 2.016 178.654 176.600 0.064 0.000 1.000 34 E CA 1.518 57.961 56.400 0.072 0.000 0.803 34 E CB -0.261 29.472 29.700 0.055 0.000 0.750 34 E HN 0.810 nan 8.360 nan 0.000 0.448 35 E N -0.491 119.775 120.200 0.110 0.000 2.072 35 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 35 E C 1.959 178.577 176.600 0.030 0.000 0.985 35 E CA 0.801 57.266 56.400 0.109 0.000 0.801 35 E CB -0.150 29.693 29.700 0.239 0.000 0.750 35 E HN 0.348 nan 8.360 nan 0.000 0.452 36 Y N 1.550 121.851 120.300 0.002 0.000 2.070 36 Y HA -0.309 4.241 4.550 -0.000 0.000 0.280 36 Y C 2.335 178.182 175.900 -0.088 0.000 1.148 36 Y CA 2.441 60.477 58.100 -0.106 0.000 1.125 36 Y CB -0.700 37.739 38.460 -0.035 0.000 0.975 36 Y HN 0.051 nan 8.280 nan 0.000 0.492 37 Q N 0.022 119.583 119.800 -0.398 0.000 2.112 37 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 37 Q C 2.388 178.186 176.000 -0.336 0.000 0.987 37 Q CA 1.913 57.463 55.803 -0.422 0.000 0.858 37 Q CB -0.458 28.230 28.738 -0.084 0.000 0.905 37 Q HN 0.660 nan 8.270 nan 0.000 0.420 38 A N 0.596 123.290 122.820 -0.210 0.000 1.865 38 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 38 A C 1.977 179.434 177.584 -0.212 0.000 1.191 38 A CA 1.506 53.446 52.037 -0.162 0.000 0.623 38 A CB -0.715 18.228 19.000 -0.095 0.000 0.826 38 A HN 0.470 nan 8.150 nan 0.000 0.444 39 I N -0.871 119.545 120.570 -0.258 0.000 2.252 39 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 39 I C 2.774 178.714 176.117 -0.295 0.000 1.102 39 I CA 1.760 62.895 61.300 -0.275 0.000 1.385 39 I CB -0.326 37.507 38.000 -0.279 0.000 1.064 39 I HN 0.452 nan 8.210 nan 0.000 0.414 40 Q N 1.640 121.180 119.800 -0.433 0.000 2.135 40 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 40 Q C 1.996 177.851 176.000 -0.240 0.000 0.981 40 Q CA 1.858 57.429 55.803 -0.386 0.000 0.856 40 Q CB -0.043 28.283 28.738 -0.688 0.000 0.902 40 Q HN 0.359 nan 8.270 nan 0.000 0.425 41 K N -0.612 119.648 120.400 -0.233 0.000 2.007 41 K HA 0.024 4.344 4.320 -0.000 0.000 0.206 41 K C 2.132 178.649 176.600 -0.138 0.000 1.047 41 K CA 0.968 57.162 56.287 -0.155 0.000 0.937 41 K CB -0.313 32.108 32.500 -0.132 0.000 0.718 41 K HN 0.264 nan 8.250 nan 0.000 0.438 42 A N 1.664 124.391 122.820 -0.156 0.000 1.978 42 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 42 A C 2.096 179.582 177.584 -0.163 0.000 1.170 42 A CA 1.285 53.231 52.037 -0.152 0.000 0.636 42 A CB -0.724 18.173 19.000 -0.171 0.000 0.810 42 A HN 0.188 nan 8.150 nan 0.000 0.448 43 L N -1.202 119.920 121.223 -0.168 0.000 2.265 43 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 43 L C 2.765 179.565 176.870 -0.116 0.000 1.117 43 L CA 0.994 55.748 54.840 -0.143 0.000 0.782 43 L CB -0.369 41.636 42.059 -0.090 0.000 0.914 43 L HN 0.391 nan 8.230 nan 0.000 0.441 44 R N -0.306 120.131 120.500 -0.105 0.000 2.115 44 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 44 R C 0.692 176.934 176.300 -0.097 0.000 1.111 44 R CA 0.317 56.363 56.100 -0.090 0.000 0.976 44 R CB -0.141 30.114 30.300 -0.074 0.000 0.870 44 R HN 0.468 nan 8.270 nan 0.000 0.445 45 Q N 0.933 120.672 119.800 -0.102 0.000 2.354 45 Q HA -0.059 4.281 4.340 -0.000 0.000 0.310 45 Q C -0.199 175.731 176.000 -0.118 0.000 1.104 45 Q CA 0.792 56.539 55.803 -0.093 0.000 0.968 45 Q CB 0.439 29.121 28.738 -0.094 0.000 1.251 45 Q HN 0.108 nan 8.270 nan 0.000 0.411 46 R N 1.241 121.691 120.500 -0.083 0.000 2.598 46 R HA 0.367 4.707 4.340 -0.000 0.000 0.279 46 R C -0.532 175.741 176.300 -0.045 0.000 0.984 46 R CA -0.959 55.069 56.100 -0.120 0.000 0.999 46 R CB 0.771 31.055 30.300 -0.026 0.000 1.114 46 R HN 0.398 nan 8.270 nan 0.000 0.493 47 L N 1.367 122.548 121.223 -0.069 0.000 2.417 47 L HA 0.235 4.575 4.340 -0.000 0.000 0.268 47 L C 1.297 178.325 176.870 0.265 0.000 1.158 47 L CA 0.417 55.283 54.840 0.044 0.000 0.819 47 L CB 0.584 42.606 42.059 -0.061 0.000 1.112 47 L HN 0.750 nan 8.230 nan 0.000 0.458 48 G N 2.362 111.351 108.800 0.315 0.000 2.588 48 G HA2 0.371 4.331 3.960 -0.000 0.000 0.281 48 G HA3 0.371 4.331 3.960 -0.000 0.000 0.281 48 G C -1.939 173.065 174.900 0.174 0.000 1.236 48 G CA -0.844 44.379 45.100 0.206 0.000 0.969 48 G HN 0.533 nan 8.290 nan 0.000 0.504 49 P HA 0.015 nan 4.420 nan 0.000 0.230 49 P C 1.051 178.331 177.300 -0.033 0.000 1.158 49 P CA 0.779 63.882 63.100 0.006 0.000 0.769 49 P CB 0.266 31.947 31.700 -0.032 0.000 0.807 50 E N -2.149 118.000 120.200 -0.085 0.000 2.409 50 E HA -0.132 4.218 4.350 -0.000 0.000 0.198 50 E C 0.918 177.313 176.600 -0.342 0.000 1.024 50 E CA 1.017 57.275 56.400 -0.237 0.000 0.861 50 E CB -0.659 28.826 29.700 -0.359 0.000 0.788 50 E HN 0.485 nan 8.360 nan 0.000 0.521 51 Y N -0.364 119.910 120.300 -0.043 0.000 2.524 51 Y HA 0.135 4.685 4.550 -0.000 0.000 0.270 51 Y C 0.640 176.484 175.900 -0.094 0.000 1.094 51 Y CA -0.531 57.529 58.100 -0.066 0.000 1.276 51 Y CB 0.612 39.042 38.460 -0.050 0.000 1.130 51 Y HN -0.066 nan 8.280 nan 0.000 0.536 52 I N 0.121 120.723 120.570 0.054 0.000 2.720 52 I HA 0.181 4.351 4.170 -0.000 0.000 0.287 52 I C 0.446 176.453 176.117 -0.183 0.000 1.090 52 I CA 0.029 61.299 61.300 -0.049 0.000 1.384 52 I CB 0.866 38.864 38.000 -0.004 0.000 1.420 52 I HN -0.052 nan 8.210 nan 0.000 0.575 53 S N 2.450 117.923 115.700 -0.379 0.000 2.794 53 S HA 0.832 5.302 4.470 -0.000 0.000 0.299 53 S C -0.645 173.702 174.600 -0.422 0.000 1.179 53 S CA -0.653 57.253 58.200 -0.490 0.000 0.838 53 S CB 2.263 64.955 63.200 -0.846 0.000 1.206 53 S HN 0.823 nan 8.310 nan 0.000 0.523 54 S N -0.143 115.450 115.700 -0.178 0.000 2.565 54 S HA 0.811 5.281 4.470 -0.000 0.000 0.269 54 S C -1.410 173.359 174.600 0.280 0.000 1.153 54 S CA -1.072 57.196 58.200 0.113 0.000 0.835 54 S CB 1.728 64.955 63.200 0.046 0.000 1.122 54 S HN 0.678 nan 8.310 nan 0.000 0.462 55 R N -0.348 120.308 120.500 0.260 0.000 2.855 55 R HA 0.647 4.987 4.340 -0.000 0.000 0.266 55 R C -1.427 174.933 176.300 0.099 0.000 1.034 55 R CA -0.960 55.240 56.100 0.168 0.000 0.944 55 R CB 1.345 31.717 30.300 0.119 0.000 1.219 55 R HN 0.577 nan 8.270 nan 0.000 0.474 56 M N 1.986 121.625 119.600 0.066 0.000 2.080 56 M HA 0.415 4.895 4.480 -0.000 0.000 0.350 56 M C -0.853 175.470 176.300 0.039 0.000 1.143 56 M CA -0.841 54.488 55.300 0.048 0.000 1.064 56 M CB 1.179 33.802 32.600 0.038 0.000 1.429 56 M HN 0.726 nan 8.290 nan 0.000 0.418 57 A N 3.728 126.572 122.820 0.040 0.000 2.567 57 A HA 0.409 4.729 4.320 -0.000 0.000 0.240 57 A C 0.927 178.528 177.584 0.029 0.000 1.053 57 A CA 0.295 52.352 52.037 0.033 0.000 0.755 57 A CB -0.525 18.495 19.000 0.033 0.000 0.978 57 A HN 1.052 nan 8.150 nan 0.000 0.507 58 G N 1.512 110.330 108.800 0.028 0.000 2.298 58 G HA2 0.477 4.437 3.960 -0.000 0.000 0.284 58 G HA3 0.477 4.437 3.960 -0.000 0.000 0.284 58 G C 1.348 176.264 174.900 0.027 0.000 1.013 58 G CA 0.513 45.631 45.100 0.029 0.000 1.365 58 G HN 2.349 nan 8.290 nan 0.000 0.415 59 G N 1.731 110.546 108.800 0.025 0.000 2.417 59 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.233 59 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.233 59 G C 1.165 176.077 174.900 0.020 0.000 1.103 59 G CA 0.563 45.676 45.100 0.022 0.000 0.647 59 G HN 1.584 nan 8.290 nan 0.000 0.512 60 G N -0.219 108.594 108.800 0.022 0.000 2.525 60 G HA2 0.511 4.471 3.960 -0.000 0.000 0.276 60 G HA3 0.511 4.471 3.960 -0.000 0.000 0.276 60 G C 0.435 175.349 174.900 0.023 0.000 1.388 60 G CA 0.760 45.873 45.100 0.022 0.000 1.050 60 G HN 0.641 nan 8.290 nan 0.000 0.520 61 Q N -0.885 118.930 119.800 0.024 0.000 2.315 61 Q HA 0.348 4.688 4.340 -0.000 0.000 0.166 61 Q C 0.486 176.505 176.000 0.033 0.000 1.056 61 Q CA -0.429 55.389 55.803 0.024 0.000 1.061 61 Q CB 0.228 28.979 28.738 0.021 0.000 1.981 61 Q HN 0.536 nan 8.270 nan 0.000 0.530 62 K N 0.703 121.123 120.400 0.033 0.000 2.312 62 K HA 0.308 4.628 4.320 -0.000 0.000 0.287 62 K C -1.387 175.247 176.600 0.057 0.000 1.062 62 K CA -0.190 56.123 56.287 0.044 0.000 0.934 62 K CB 0.377 32.896 32.500 0.032 0.000 1.027 62 K HN 0.278 nan 8.250 nan 0.000 0.478 63 V N 5.446 125.411 119.914 0.086 0.000 2.370 63 V HA 0.197 4.317 4.120 -0.000 0.000 0.283 63 V C -0.069 176.132 176.094 0.179 0.000 1.023 63 V CA -0.972 61.395 62.300 0.113 0.000 0.857 63 V CB 1.012 32.898 31.823 0.106 0.000 0.985 63 V HN 0.894 nan 8.190 nan 0.000 0.443 64 C N 5.886 125.271 119.300 0.142 0.000 2.466 64 C HA 0.803 5.263 4.460 -0.000 0.000 0.379 64 C C -0.127 174.994 174.990 0.218 0.000 1.251 64 C CA -0.543 58.547 59.018 0.120 0.000 2.263 64 C CB -0.399 27.378 27.740 0.062 0.000 2.511 64 C HN 0.948 nan 8.230 nan 0.000 0.573 65 Y N -0.488 119.844 120.300 0.054 0.000 2.713 65 Y HA 0.775 5.325 4.550 -0.000 0.000 0.335 65 Y C -1.419 174.512 175.900 0.052 0.000 1.222 65 Y CA -1.607 56.522 58.100 0.048 0.000 1.061 65 Y CB 0.469 38.953 38.460 0.040 0.000 1.314 65 Y HN 0.492 nan 8.280 nan 0.000 0.453 66 I N 2.283 122.959 120.570 0.176 0.000 2.404 66 I HA 0.325 4.495 4.170 -0.000 0.000 0.293 66 I C -0.471 175.773 176.117 0.212 0.000 0.992 66 I CA -0.903 60.436 61.300 0.064 0.000 1.149 66 I CB 1.773 39.799 38.000 0.043 0.000 1.315 66 I HN 0.619 nan 8.210 nan 0.000 0.446 67 E N 3.555 123.825 120.200 0.117 0.000 2.392 67 E HA 0.059 4.409 4.350 -0.000 0.000 0.264 67 E C 1.100 177.752 176.600 0.087 0.000 1.024 67 E CA 0.144 56.670 56.400 0.210 0.000 0.903 67 E CB 1.050 30.871 29.700 0.201 0.000 0.963 67 E HN 0.859 nan 8.360 nan 0.000 0.432 68 G N 3.094 112.000 108.800 0.176 0.000 2.599 68 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.219 68 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.219 68 G C 1.250 176.215 174.900 0.109 0.000 1.193 68 G CA 1.474 46.657 45.100 0.138 0.000 0.778 68 G HN 0.849 nan 8.290 nan 0.000 0.589 69 H N 0.488 119.613 119.070 0.093 0.000 2.489 69 H HA 0.066 4.622 4.556 -0.000 0.000 0.295 69 H C 2.320 177.703 175.328 0.093 0.000 1.082 69 H CA 1.244 57.346 56.048 0.090 0.000 1.295 69 H CB -0.296 29.514 29.762 0.080 0.000 1.380 69 H HN 0.258 nan 8.280 nan 0.000 0.548 70 R N 0.794 121.006 120.500 -0.481 0.000 2.055 70 R HA -0.021 4.319 4.340 -0.000 0.000 0.228 70 R C 2.770 179.026 176.300 -0.074 0.000 1.143 70 R CA 1.163 57.120 56.100 -0.239 0.000 0.945 70 R CB -0.805 29.406 30.300 -0.150 0.000 0.841 70 R HN 0.260 nan 8.270 nan 0.000 0.429 71 V N 2.063 121.930 119.914 -0.078 0.000 2.324 71 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 71 V C 2.493 178.514 176.094 -0.122 0.000 1.060 71 V CA 1.726 63.965 62.300 -0.101 0.000 1.042 71 V CB -0.516 31.266 31.823 -0.068 0.000 0.650 71 V HN 0.245 nan 8.190 nan 0.000 0.450 72 I N 0.199 120.750 120.570 -0.031 0.000 2.142 72 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 72 I C 2.460 178.602 176.117 0.043 0.000 1.078 72 I CA 1.709 63.035 61.300 0.044 0.000 1.343 72 I CB -0.541 37.571 38.000 0.186 0.000 1.046 72 I HN 0.371 nan 8.210 nan 0.000 0.405 73 N N 0.843 119.580 118.700 0.063 0.000 2.166 73 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 73 N C 1.984 177.491 175.510 -0.006 0.000 1.019 73 N CA 1.165 54.258 53.050 0.071 0.000 0.856 73 N CB -0.351 38.193 38.487 0.095 0.000 0.993 73 N HN 0.330 nan 8.380 nan 0.000 0.426 74 L N 0.770 121.947 121.223 -0.075 0.000 2.042 74 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 74 L C 2.375 179.085 176.870 -0.267 0.000 1.076 74 L CA 1.344 56.079 54.840 -0.176 0.000 0.749 74 L CB -0.406 41.499 42.059 -0.257 0.000 0.893 74 L HN 0.142 nan 8.230 nan 0.000 0.432 75 A N -0.234 122.386 122.820 -0.333 0.000 1.898 75 A HA -0.189 4.130 4.320 -0.000 0.000 0.216 75 A C 1.987 179.400 177.584 -0.286 0.000 1.181 75 A CA 1.615 53.341 52.037 -0.519 0.000 0.620 75 A CB -0.545 17.783 19.000 -1.120 0.000 0.819 75 A HN 0.449 nan 8.150 nan 0.000 0.442 76 N N -0.030 118.669 118.700 -0.002 0.000 2.289 76 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 76 N C 1.457 177.050 175.510 0.139 0.000 1.016 76 N CA 1.273 54.496 53.050 0.288 0.000 0.872 76 N CB -0.181 38.513 38.487 0.344 0.000 0.973 76 N HN 0.461 nan 8.380 nan 0.000 0.433 77 E N 0.331 120.529 120.200 -0.003 0.000 2.086 77 E HA 0.052 4.402 4.350 -0.000 0.000 0.190 77 E C 1.988 178.495 176.600 -0.154 0.000 0.975 77 E CA 0.338 56.714 56.400 -0.040 0.000 0.813 77 E CB -0.123 29.546 29.700 -0.051 0.000 0.768 77 E HN 0.256 nan 8.360 nan 0.000 0.457 78 M N -0.520 118.855 119.600 -0.374 0.000 2.175 78 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 78 M C 1.520 177.444 176.300 -0.626 0.000 1.063 78 M CA 1.372 56.267 55.300 -0.675 0.000 1.119 78 M CB -0.503 31.362 32.600 -1.226 0.000 1.377 78 M HN 0.060 nan 8.290 nan 0.000 0.415 79 F N -0.742 119.197 119.950 -0.018 0.000 2.724 79 F HA 0.450 4.977 4.527 -0.000 0.000 0.306 79 F C 1.193 177.084 175.800 0.151 0.000 1.100 79 F CA 0.076 58.132 58.000 0.093 0.000 1.255 79 F CB 0.123 39.206 39.000 0.138 0.000 1.072 79 F HN 0.243 nan 8.300 nan 0.000 0.589 80 G N 0.723 109.697 108.800 0.290 0.000 2.719 80 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.686 80 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.686 80 G C 0.091 175.150 174.900 0.265 0.000 1.201 80 G CA -0.365 44.852 45.100 0.195 0.000 0.768 80 G HN 0.415 nan 8.290 nan 0.000 0.629 81 Y N 0.301 120.757 120.300 0.259 0.000 2.298 81 Y HA -0.124 4.426 4.550 -0.000 0.000 0.287 81 Y C 1.791 177.768 175.900 0.129 0.000 1.164 81 Y CA 1.795 60.032 58.100 0.227 0.000 1.229 81 Y CB -0.087 38.454 38.460 0.135 0.000 0.977 81 Y HN 0.681 nan 8.280 nan 0.000 0.538 82 N N 0.082 118.493 118.700 -0.482 0.000 2.282 82 N HA 0.215 4.955 4.740 -0.000 0.000 0.240 82 N C 1.040 176.590 175.510 0.066 0.000 1.182 82 N CA 0.370 53.262 53.050 -0.263 0.000 0.874 82 N CB 0.150 38.359 38.487 -0.464 0.000 1.126 82 N HN 0.447 nan 8.380 nan 0.000 0.516 83 G N -0.496 108.428 108.800 0.207 0.000 2.921 83 G HA2 0.118 4.078 3.960 -0.000 0.000 0.213 83 G HA3 0.118 4.078 3.960 -0.000 0.000 0.213 83 G C 0.054 175.191 174.900 0.394 0.000 1.143 83 G CA -0.277 45.001 45.100 0.297 0.000 0.764 83 G HN 0.411 nan 8.290 nan 0.000 0.542 84 W N -0.991 120.444 121.300 0.224 0.000 3.031 84 W HA 0.809 5.469 4.660 -0.000 0.000 0.337 84 W C -1.165 175.480 176.519 0.211 0.000 1.187 84 W CA -1.709 55.716 57.345 0.134 0.000 1.166 84 W CB 1.107 30.510 29.460 -0.095 0.000 1.437 84 W HN 0.205 nan 8.180 nan 0.000 0.551 85 A N 2.014 124.906 122.820 0.120 0.000 2.609 85 A HA 0.844 5.164 4.320 -0.000 0.000 0.291 85 A C -1.882 175.794 177.584 0.152 0.000 1.096 85 A CA -0.714 51.190 52.037 -0.222 0.000 0.684 85 A CB 1.851 20.614 19.000 -0.395 0.000 1.282 85 A HN 1.223 nan 8.150 nan 0.000 0.412 86 H N -1.252 117.754 119.070 -0.107 0.000 3.012 86 H HA 0.860 5.416 4.556 -0.000 0.000 0.367 86 H C -0.690 174.647 175.328 0.014 0.000 1.211 86 H CA -0.166 55.928 56.048 0.076 0.000 1.139 86 H CB 1.844 31.738 29.762 0.221 0.000 1.838 86 H HN 1.055 nan 8.280 nan 0.000 0.550 87 S N 1.631 117.310 115.700 -0.035 0.000 2.618 87 S HA 0.528 4.998 4.470 -0.000 0.000 0.277 87 S C -0.984 173.617 174.600 0.001 0.000 1.138 87 S CA -1.091 57.035 58.200 -0.123 0.000 0.844 87 S CB 1.270 64.426 63.200 -0.073 0.000 1.127 87 S HN 0.647 nan 8.310 nan 0.000 0.474 88 I N 2.442 123.004 120.570 -0.014 0.000 2.291 88 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 88 I C 1.088 177.241 176.117 0.059 0.000 1.050 88 I CA -0.459 60.874 61.300 0.055 0.000 1.245 88 I CB 1.142 39.164 38.000 0.037 0.000 1.405 88 I HN 0.801 nan 8.210 nan 0.000 0.478 89 T N 4.185 118.802 114.554 0.105 0.000 2.777 89 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 89 T C 0.609 175.348 174.700 0.065 0.000 1.040 89 T CA 1.280 63.424 62.100 0.073 0.000 1.141 89 T CB -0.065 68.854 68.868 0.085 0.000 0.868 89 T HN 0.663 nan 8.240 nan 0.000 0.444 90 Q N -0.284 119.608 119.800 0.152 0.000 2.545 90 Q HA 0.338 4.678 4.340 -0.000 0.000 0.273 90 Q C -2.211 173.933 176.000 0.240 0.000 0.975 90 Q CA -0.671 55.218 55.803 0.144 0.000 0.876 90 Q CB 1.514 30.288 28.738 0.060 0.000 1.472 90 Q HN 0.216 nan 8.270 nan 0.000 0.389 91 Q N 2.729 122.612 119.800 0.138 0.000 2.304 91 Q HA 0.525 4.865 4.340 -0.000 0.000 0.270 91 Q C -1.882 174.164 176.000 0.075 0.000 1.035 91 Q CA -0.565 55.298 55.803 0.101 0.000 0.781 91 Q CB 1.630 30.385 28.738 0.028 0.000 1.261 91 Q HN 0.590 nan 8.270 nan 0.000 0.444 92 N N 2.499 121.249 118.700 0.083 0.000 2.354 92 N HA 0.334 5.074 4.740 -0.000 0.000 0.287 92 N C -1.641 173.860 175.510 -0.014 0.000 1.016 92 N CA -0.458 52.627 53.050 0.058 0.000 0.871 92 N CB 2.006 40.570 38.487 0.128 0.000 1.299 92 N HN 0.354 nan 8.380 nan 0.000 0.482 93 V N 3.787 123.678 119.914 -0.039 0.000 2.387 93 V HA 0.061 4.181 4.120 -0.000 0.000 0.260 93 V C 0.680 176.745 176.094 -0.049 0.000 1.054 93 V CA -0.109 62.131 62.300 -0.099 0.000 0.967 93 V CB 0.802 32.571 31.823 -0.090 0.000 1.036 93 V HN 0.755 nan 8.190 nan 0.000 0.481 94 D N 4.094 124.446 120.400 -0.079 0.000 2.144 94 D HA 0.012 4.652 4.640 -0.000 0.000 0.200 94 D C 0.211 176.642 176.300 0.218 0.000 0.978 94 D CA 1.730 55.788 54.000 0.096 0.000 0.833 94 D CB 0.185 41.126 40.800 0.235 0.000 0.961 94 D HN 0.612 nan 8.370 nan 0.000 0.470 95 F N -3.174 116.818 119.950 0.070 0.000 2.769 95 F HA 0.468 4.995 4.527 -0.000 0.000 0.313 95 F C -1.683 174.160 175.800 0.072 0.000 1.146 95 F CA -1.340 56.704 58.000 0.072 0.000 0.934 95 F CB 1.137 40.191 39.000 0.091 0.000 1.283 95 F HN -0.378 nan 8.300 nan 0.000 0.443 96 V N 2.525 122.639 119.914 0.332 0.000 2.516 96 V HA 0.345 4.465 4.120 -0.000 0.000 0.271 96 V C -1.351 174.960 176.094 0.360 0.000 0.992 96 V CA -0.480 61.970 62.300 0.250 0.000 0.857 96 V CB 0.984 32.846 31.823 0.066 0.000 1.047 96 V HN 0.770 nan 8.190 nan 0.000 0.455 97 D N 3.103 123.795 120.400 0.487 0.000 2.217 97 D HA 0.585 5.225 4.640 -0.000 0.000 0.248 97 D C -0.607 175.933 176.300 0.402 0.000 1.008 97 D CA -0.396 53.810 54.000 0.344 0.000 0.914 97 D CB 2.996 43.903 40.800 0.178 0.000 1.182 97 D HN 0.325 nan 8.370 nan 0.000 0.451 98 L N 2.362 123.715 121.223 0.216 0.000 2.342 98 L HA 0.348 4.688 4.340 -0.000 0.000 0.276 98 L C -1.283 175.564 176.870 -0.040 0.000 0.997 98 L CA -0.468 54.412 54.840 0.066 0.000 0.838 98 L CB 0.647 42.716 42.059 0.016 0.000 1.224 98 L HN 0.137 nan 8.230 nan 0.000 0.416 99 N N 5.825 124.494 118.700 -0.052 0.000 2.564 99 N HA 0.270 5.009 4.740 -0.000 0.000 0.248 99 N C -0.808 174.684 175.510 -0.031 0.000 0.986 99 N CA -0.201 52.790 53.050 -0.099 0.000 0.921 99 N CB 1.052 39.371 38.487 -0.281 0.000 1.136 99 N HN 0.707 nan 8.380 nan 0.000 0.509 100 N N 1.250 119.917 118.700 -0.056 0.000 2.614 100 N HA -0.252 4.488 4.740 -0.000 0.000 0.276 100 N C 0.677 176.146 175.510 -0.068 0.000 1.119 100 N CA 1.169 54.190 53.050 -0.048 0.000 0.742 100 N CB -1.557 36.916 38.487 -0.022 0.000 0.900 100 N HN 0.796 nan 8.380 nan 0.000 0.549 101 G N -0.264 108.453 108.800 -0.138 0.000 2.205 101 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.269 101 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.269 101 G C -0.029 174.714 174.900 -0.262 0.000 0.977 101 G CA 1.259 46.243 45.100 -0.193 0.000 0.652 101 G HN 0.832 nan 8.290 nan 0.000 0.539 102 K N -0.603 119.685 120.400 -0.188 0.000 2.207 102 K HA 0.668 4.988 4.320 -0.000 0.000 0.255 102 K C -0.735 175.815 176.600 -0.083 0.000 0.941 102 K CA -0.783 55.443 56.287 -0.102 0.000 0.825 102 K CB 1.357 33.906 32.500 0.082 0.000 1.119 102 K HN 0.071 nan 8.250 nan 0.000 0.430 103 F N 1.776 121.797 119.950 0.118 0.000 2.421 103 F HA 0.324 4.851 4.527 -0.000 0.000 0.337 103 F C -0.457 175.402 175.800 0.098 0.000 1.105 103 F CA -0.770 57.341 58.000 0.186 0.000 1.049 103 F CB 0.956 40.008 39.000 0.087 0.000 1.139 103 F HN 0.358 nan 8.300 nan 0.000 0.479 104 Y N 2.659 123.170 120.300 0.353 0.000 2.447 104 Y HA 0.538 5.088 4.550 -0.000 0.000 0.325 104 Y C -0.511 175.618 175.900 0.382 0.000 0.976 104 Y CA -1.177 57.119 58.100 0.327 0.000 1.280 104 Y CB 1.188 39.835 38.460 0.312 0.000 1.104 104 Y HN 0.170 nan 8.280 nan 0.000 0.486 105 V N 2.391 122.434 119.914 0.215 0.000 2.555 105 V HA 0.863 4.983 4.120 -0.000 0.000 0.302 105 V C 0.237 176.046 176.094 -0.475 0.000 1.038 105 V CA -0.858 61.350 62.300 -0.154 0.000 0.887 105 V CB 2.019 33.754 31.823 -0.146 0.000 0.991 105 V HN 0.850 nan 8.190 nan 0.000 0.434 106 G N 2.999 111.068 108.800 -1.219 0.000 2.544 106 G HA2 0.663 4.623 3.960 -0.000 0.000 0.313 106 G HA3 0.663 4.623 3.960 -0.000 0.000 0.313 106 G C -1.429 173.026 174.900 -0.743 0.000 1.316 106 G CA -0.417 44.119 45.100 -0.940 0.000 0.944 106 G HN 0.555 nan 8.290 nan 0.000 0.489 107 V N 1.244 120.639 119.914 -0.865 0.000 2.841 107 V HA 0.618 4.738 4.120 -0.000 0.000 0.310 107 V C 0.078 175.572 176.094 -1.001 0.000 1.090 107 V CA -0.857 61.020 62.300 -0.705 0.000 0.930 107 V CB 1.794 33.359 31.823 -0.430 0.000 1.014 107 V HN 1.194 nan 8.190 nan 0.000 0.425 108 C N 2.098 121.103 119.300 -0.491 0.000 2.614 108 C HA 1.045 5.505 4.460 -0.000 0.000 0.320 108 C C -0.042 174.826 174.990 -0.203 0.000 1.200 108 C CA -0.577 58.253 59.018 -0.313 0.000 1.700 108 C CB 0.795 28.528 27.740 -0.012 0.000 2.275 108 C HN 1.395 nan 8.230 nan 0.000 0.492 109 A N 1.514 124.174 122.820 -0.266 0.000 2.486 109 A HA 0.855 5.175 4.320 -0.000 0.000 0.300 109 A C -1.438 175.968 177.584 -0.297 0.000 1.048 109 A CA -0.342 51.609 52.037 -0.143 0.000 0.696 109 A CB 0.841 19.804 19.000 -0.061 0.000 1.278 109 A HN 0.809 nan 8.150 nan 0.000 0.405 110 F N 1.557 121.539 119.950 0.053 0.000 2.402 110 F HA 0.553 5.080 4.527 -0.000 0.000 0.355 110 F C 0.049 175.897 175.800 0.079 0.000 1.123 110 F CA -0.566 57.475 58.000 0.068 0.000 1.021 110 F CB 2.125 41.159 39.000 0.057 0.000 1.160 110 F HN 0.283 nan 8.300 nan 0.000 0.451 111 V N 4.115 124.162 119.914 0.220 0.000 2.555 111 V HA 0.546 4.666 4.120 -0.000 0.000 0.302 111 V C -0.325 175.911 176.094 0.237 0.000 1.038 111 V CA -0.998 61.434 62.300 0.220 0.000 0.887 111 V CB 1.988 33.945 31.823 0.223 0.000 0.991 111 V HN 0.679 nan 8.190 nan 0.000 0.434 112 R N 2.752 123.391 120.500 0.232 0.000 2.494 112 R HA 0.776 5.116 4.340 -0.000 0.000 0.305 112 R C -1.621 174.863 176.300 0.307 0.000 0.959 112 R CA -0.393 55.852 56.100 0.241 0.000 0.864 112 R CB 1.945 32.339 30.300 0.157 0.000 1.159 112 R HN 0.575 nan 8.270 nan 0.000 0.446 113 V N 4.071 124.212 119.914 0.378 0.000 2.513 113 V HA 0.394 4.514 4.120 -0.000 0.000 0.299 113 V C -0.423 175.957 176.094 0.477 0.000 1.035 113 V CA -0.643 61.945 62.300 0.481 0.000 0.889 113 V CB 1.665 33.838 31.823 0.583 0.000 0.988 113 V HN 0.749 nan 8.190 nan 0.000 0.440 114 Q N 3.285 123.348 119.800 0.440 0.000 2.372 114 Q HA 0.652 4.992 4.340 -0.000 0.000 0.273 114 Q C -1.774 174.413 176.000 0.312 0.000 1.078 114 Q CA -0.686 55.352 55.803 0.391 0.000 0.806 114 Q CB 2.408 31.363 28.738 0.363 0.000 1.332 114 Q HN 0.693 nan 8.270 nan 0.000 0.435 115 L N 2.988 124.271 121.223 0.100 0.000 2.387 115 L HA 0.344 4.684 4.340 -0.000 0.000 0.266 115 L C 1.482 178.091 176.870 -0.436 0.000 1.059 115 L CA -0.466 54.300 54.840 -0.124 0.000 0.801 115 L CB 0.969 42.928 42.059 -0.168 0.000 1.223 115 L HN 0.783 nan 8.230 nan 0.000 0.456 116 K N 0.059 120.038 120.400 -0.702 0.000 2.286 116 K HA -0.192 4.128 4.320 -0.000 0.000 0.203 116 K C 0.844 176.996 176.600 -0.746 0.000 1.045 116 K CA 1.753 57.315 56.287 -1.209 0.000 0.935 116 K CB -0.222 31.821 32.500 -0.760 0.000 0.737 116 K HN 0.749 nan 8.250 nan 0.000 0.460 117 D N -0.559 119.570 120.400 -0.453 0.000 2.340 117 D HA 0.025 4.665 4.640 -0.000 0.000 0.220 117 D C 1.258 177.478 176.300 -0.133 0.000 1.039 117 D CA 0.868 54.712 54.000 -0.261 0.000 0.866 117 D CB 0.548 41.289 40.800 -0.099 0.000 0.913 117 D HN 0.462 nan 8.370 nan 0.000 0.523 118 G N 0.227 108.952 108.800 -0.125 0.000 2.307 118 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.210 118 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.210 118 G C 0.324 175.306 174.900 0.137 0.000 1.005 118 G CA 0.240 45.346 45.100 0.011 0.000 0.634 118 G HN 0.562 nan 8.290 nan 0.000 0.496 119 S N 0.842 116.588 115.700 0.076 0.000 2.561 119 S HA 0.472 4.942 4.470 -0.000 0.000 0.294 119 S C -0.006 174.668 174.600 0.123 0.000 1.294 119 S CA 1.008 59.227 58.200 0.032 0.000 1.055 119 S CB -0.017 63.242 63.200 0.098 0.000 0.819 119 S HN 1.739 nan 8.310 nan 0.000 0.503 120 Y N 0.954 121.206 120.300 -0.081 0.000 2.609 120 Y HA 0.705 5.255 4.550 -0.000 0.000 0.336 120 Y C -1.173 174.501 175.900 -0.378 0.000 1.129 120 Y CA -1.262 56.803 58.100 -0.057 0.000 1.040 120 Y CB 0.845 39.319 38.460 0.023 0.000 1.310 120 Y HN 0.725 nan 8.280 nan 0.000 0.460 121 H N 0.352 119.539 119.070 0.194 0.000 2.947 121 H HA 0.453 5.009 4.556 -0.000 0.000 0.354 121 H C -1.608 173.818 175.328 0.164 0.000 1.085 121 H CA -0.923 55.139 56.048 0.023 0.000 1.253 121 H CB 2.440 32.017 29.762 -0.307 0.000 1.757 121 H HN 0.805 nan 8.280 nan 0.000 0.523 122 E N 2.901 123.278 120.200 0.295 0.000 2.256 122 E HA 0.352 4.702 4.350 -0.000 0.000 0.267 122 E C -1.412 175.306 176.600 0.198 0.000 0.892 122 E CA -0.697 55.852 56.400 0.248 0.000 0.775 122 E CB 2.025 31.870 29.700 0.241 0.000 1.207 122 E HN 0.544 nan 8.360 nan 0.000 0.420 123 D N 1.591 122.101 120.400 0.182 0.000 2.626 123 D HA 0.334 4.974 4.640 -0.000 0.000 0.278 123 D C -1.252 175.091 176.300 0.071 0.000 1.211 123 D CA -0.427 53.648 54.000 0.126 0.000 0.903 123 D CB 2.329 43.169 40.800 0.067 0.000 1.408 123 D HN 0.267 nan 8.370 nan 0.000 0.454 124 V N 0.109 119.996 119.914 -0.044 0.000 2.532 124 V HA 0.849 4.968 4.120 -0.000 0.000 0.295 124 V C 0.835 176.833 176.094 -0.160 0.000 1.041 124 V CA -0.605 61.509 62.300 -0.310 0.000 0.926 124 V CB 1.320 32.936 31.823 -0.345 0.000 0.992 124 V HN 0.589 nan 8.190 nan 0.000 0.457 125 G N 1.371 110.061 108.800 -0.183 0.000 2.498 125 G HA2 0.651 4.611 3.960 -0.000 0.000 0.312 125 G HA3 0.651 4.611 3.960 -0.000 0.000 0.312 125 G C -2.207 172.689 174.900 -0.007 0.000 1.230 125 G CA -0.570 44.497 45.100 -0.055 0.000 0.968 125 G HN 0.534 nan 8.290 nan 0.000 0.481 126 Y N -0.466 119.773 120.300 -0.102 0.000 2.492 126 Y HA 0.624 5.174 4.550 -0.000 0.000 0.346 126 Y C 0.282 176.138 175.900 -0.074 0.000 0.997 126 Y CA -0.527 57.518 58.100 -0.092 0.000 1.025 126 Y CB 2.576 40.994 38.460 -0.070 0.000 1.263 126 Y HN 0.803 nan 8.280 nan 0.000 0.454 127 G N 2.923 111.448 108.800 -0.457 0.000 2.513 127 G HA2 0.633 4.593 3.960 -0.000 0.000 0.317 127 G HA3 0.633 4.593 3.960 -0.000 0.000 0.317 127 G C -2.046 172.710 174.900 -0.240 0.000 1.277 127 G CA -0.700 44.247 45.100 -0.255 0.000 0.955 127 G HN 0.542 nan 8.290 nan 0.000 0.484 128 V N 0.280 120.148 119.914 -0.076 0.000 2.925 128 V HA 0.829 4.949 4.120 -0.000 0.000 0.311 128 V C -0.296 175.778 176.094 -0.034 0.000 1.104 128 V CA -0.937 61.351 62.300 -0.020 0.000 0.954 128 V CB 2.121 34.007 31.823 0.106 0.000 1.022 128 V HN 0.863 nan 8.190 nan 0.000 0.427 129 S N 1.380 117.063 115.700 -0.028 0.000 2.720 129 S HA 0.475 4.945 4.470 -0.000 0.000 0.278 129 S C -0.170 174.399 174.600 -0.052 0.000 1.172 129 S CA -0.498 57.678 58.200 -0.040 0.000 1.019 129 S CB 1.438 64.609 63.200 -0.049 0.000 1.049 129 S HN 0.858 nan 8.310 nan 0.000 0.483 130 E N 2.933 123.057 120.200 -0.125 0.000 2.572 130 E HA 0.204 4.554 4.350 -0.000 0.000 0.220 130 E C 1.280 177.535 176.600 -0.576 0.000 0.945 130 E CA 0.092 56.273 56.400 -0.365 0.000 1.070 130 E CB 0.931 30.506 29.700 -0.207 0.000 1.090 130 E HN 0.699 nan 8.360 nan 0.000 0.506 131 G N 1.558 110.196 108.800 -0.271 0.000 2.760 131 G HA2 0.141 4.101 3.960 -0.000 0.000 0.214 131 G HA3 0.141 4.101 3.960 -0.000 0.000 0.214 131 G C 0.668 175.503 174.900 -0.108 0.000 1.212 131 G CA -0.407 44.571 45.100 -0.203 0.000 0.858 131 G HN 0.001 nan 8.290 nan 0.000 0.611 132 L N 0.571 121.773 121.223 -0.034 0.000 3.561 132 L HA -0.196 4.144 4.340 -0.000 0.000 0.450 132 L C 1.494 178.422 176.870 0.097 0.000 1.220 132 L CA 0.498 55.360 54.840 0.037 0.000 0.729 132 L CB 0.281 42.375 42.059 0.058 0.000 0.934 132 L HN 0.301 nan 8.230 nan 0.000 0.801 133 K N 0.530 120.989 120.400 0.098 0.000 2.352 133 K HA 0.046 4.366 4.320 -0.000 0.000 0.194 133 K C 0.683 177.446 176.600 0.271 0.000 1.038 133 K CA 0.112 56.456 56.287 0.095 0.000 1.023 133 K CB 0.506 33.028 32.500 0.037 0.000 0.840 133 K HN 0.544 nan 8.250 nan 0.000 0.519 134 S N 1.325 117.173 115.700 0.247 0.000 2.489 134 S HA 0.108 4.578 4.470 -0.000 0.000 0.277 134 S C 0.874 175.578 174.600 0.174 0.000 1.230 134 S CA -0.457 57.872 58.200 0.216 0.000 1.053 134 S CB 1.274 64.527 63.200 0.089 0.000 0.955 134 S HN 0.169 nan 8.310 nan 0.000 0.488 135 K N 4.738 125.121 120.400 -0.028 0.000 2.001 135 K HA -0.019 4.301 4.320 -0.000 0.000 0.208 135 K C 2.145 178.555 176.600 -0.317 0.000 1.048 135 K CA 1.464 57.341 56.287 -0.683 0.000 0.932 135 K CB -0.606 31.373 32.500 -0.869 0.000 0.715 135 K HN 0.738 nan 8.250 nan 0.000 0.437 136 A N 1.168 123.890 122.820 -0.164 0.000 1.859 136 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 136 A C 2.041 179.573 177.584 -0.086 0.000 1.209 136 A CA 1.905 53.877 52.037 -0.107 0.000 0.639 136 A CB -0.996 17.970 19.000 -0.058 0.000 0.835 136 A HN 0.316 nan 8.150 nan 0.000 0.450 137 L N 0.058 121.252 121.223 -0.049 0.000 2.127 137 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 137 L C 2.800 179.642 176.870 -0.046 0.000 1.089 137 L CA 2.082 56.902 54.840 -0.033 0.000 0.757 137 L CB -0.803 41.253 42.059 -0.005 0.000 0.899 137 L HN 0.349 nan 8.230 nan 0.000 0.434 138 S N -0.911 114.754 115.700 -0.059 0.000 2.368 138 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 138 S C 1.949 176.487 174.600 -0.102 0.000 1.029 138 S CA 1.019 59.181 58.200 -0.063 0.000 0.988 138 S CB -0.212 62.960 63.200 -0.046 0.000 0.838 138 S HN 0.321 nan 8.310 nan 0.000 0.462 139 L N 1.156 122.298 121.223 -0.135 0.000 2.005 139 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 139 L C 2.694 179.500 176.870 -0.107 0.000 1.072 139 L CA 1.446 56.204 54.840 -0.137 0.000 0.744 139 L CB -0.595 41.377 42.059 -0.145 0.000 0.895 139 L HN 0.383 nan 8.230 nan 0.000 0.433 140 E N 0.587 120.736 120.200 -0.085 0.000 2.114 140 E HA -0.317 4.033 4.350 -0.000 0.000 0.199 140 E C 2.256 178.819 176.600 -0.061 0.000 1.008 140 E CA 1.618 57.980 56.400 -0.063 0.000 0.810 140 E CB 0.027 29.699 29.700 -0.047 0.000 0.739 140 E HN 0.243 nan 8.360 nan 0.000 0.456 141 K N 0.000 120.363 120.400 -0.063 0.000 2.002 141 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 141 K C 2.107 178.659 176.600 -0.079 0.000 1.048 141 K CA 1.175 57.427 56.287 -0.058 0.000 0.930 141 K CB -0.249 32.221 32.500 -0.051 0.000 0.714 141 K HN 0.195 nan 8.250 nan 0.000 0.438 142 A N 1.786 124.541 122.820 -0.109 0.000 1.877 142 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 142 A C 2.164 179.648 177.584 -0.165 0.000 1.186 142 A CA 1.407 53.350 52.037 -0.157 0.000 0.620 142 A CB -0.467 18.408 19.000 -0.208 0.000 0.822 142 A HN 0.346 nan 8.150 nan 0.000 0.443 143 R N -0.107 120.310 120.500 -0.138 0.000 2.073 143 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 143 R C 2.228 178.480 176.300 -0.080 0.000 1.134 143 R CA 1.639 57.670 56.100 -0.116 0.000 0.952 143 R CB -0.366 29.880 30.300 -0.090 0.000 0.850 143 R HN 0.512 nan 8.270 nan 0.000 0.433 144 K N 0.838 121.202 120.400 -0.059 0.000 2.026 144 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 144 K C 2.094 178.679 176.600 -0.026 0.000 1.048 144 K CA 1.357 57.627 56.287 -0.028 0.000 0.929 144 K CB -0.079 32.410 32.500 -0.018 0.000 0.713 144 K HN 0.262 nan 8.250 nan 0.000 0.439 145 E N 0.628 120.799 120.200 -0.048 0.000 2.077 145 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 145 E C 2.054 178.622 176.600 -0.053 0.000 0.989 145 E CA 1.049 57.421 56.400 -0.046 0.000 0.800 145 E CB -0.109 29.554 29.700 -0.061 0.000 0.746 145 E HN 0.330 nan 8.360 nan 0.000 0.452 146 A N 0.659 123.420 122.820 -0.100 0.000 1.917 146 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 146 A C 2.459 180.011 177.584 -0.054 0.000 1.182 146 A CA 1.544 53.509 52.037 -0.121 0.000 0.633 146 A CB -0.749 18.120 19.000 -0.217 0.000 0.819 146 A HN 0.149 nan 8.150 nan 0.000 0.448 147 V N -0.567 119.334 119.914 -0.021 0.000 2.270 147 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 147 V C 2.758 178.892 176.094 0.067 0.000 1.043 147 V CA 2.468 64.790 62.300 0.037 0.000 1.014 147 V CB -1.260 30.597 31.823 0.057 0.000 0.645 147 V HN 0.614 nan 8.190 nan 0.000 0.447 148 T N -0.495 114.092 114.554 0.054 0.000 2.746 148 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 148 T C 1.723 176.452 174.700 0.048 0.000 1.039 148 T CA 1.868 64.007 62.100 0.064 0.000 1.142 148 T CB -0.396 68.507 68.868 0.058 0.000 0.866 148 T HN 0.559 nan 8.240 nan 0.000 0.444 149 D N 0.734 121.148 120.400 0.024 0.000 2.123 149 D HA -0.059 4.581 4.640 -0.000 0.000 0.196 149 D C 2.313 178.629 176.300 0.027 0.000 0.992 149 D CA 1.452 55.464 54.000 0.020 0.000 0.833 149 D CB -0.676 40.129 40.800 0.008 0.000 0.954 149 D HN 0.375 nan 8.370 nan 0.000 0.455 150 G N 0.378 109.193 108.800 0.025 0.000 2.459 150 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 150 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 150 G C 1.529 176.477 174.900 0.080 0.000 1.183 150 G CA 0.954 46.075 45.100 0.035 0.000 0.776 150 G HN 0.360 nan 8.290 nan 0.000 0.552 151 L N 0.875 122.160 121.223 0.103 0.000 2.013 151 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 151 L C 2.700 179.615 176.870 0.076 0.000 1.073 151 L CA 2.083 56.990 54.840 0.112 0.000 0.753 151 L CB -0.609 41.491 42.059 0.068 0.000 0.890 151 L HN 0.191 nan 8.230 nan 0.000 0.432 152 K N -0.887 119.544 120.400 0.051 0.000 2.025 152 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 152 K C 2.205 178.823 176.600 0.029 0.000 1.049 152 K CA 1.556 57.863 56.287 0.033 0.000 0.933 152 K CB -0.237 32.286 32.500 0.037 0.000 0.714 152 K HN 0.319 nan 8.250 nan 0.000 0.438 153 R N 0.454 120.973 120.500 0.031 0.000 2.120 153 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 153 R C 2.325 178.632 176.300 0.011 0.000 1.123 153 R CA 1.212 57.321 56.100 0.014 0.000 0.975 153 R CB -0.251 30.058 30.300 0.014 0.000 0.866 153 R HN 0.207 nan 8.270 nan 0.000 0.446 154 A N 0.840 123.695 122.820 0.057 0.000 1.897 154 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 154 A C 2.092 179.717 177.584 0.068 0.000 1.181 154 A CA 0.873 52.959 52.037 0.082 0.000 0.620 154 A CB -0.380 18.727 19.000 0.178 0.000 0.821 154 A HN 0.170 nan 8.150 nan 0.000 0.443 155 L N -0.835 120.468 121.223 0.133 0.000 2.131 155 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 155 L C 2.752 179.692 176.870 0.116 0.000 1.092 155 L CA 1.063 56.041 54.840 0.230 0.000 0.759 155 L CB -0.445 41.683 42.059 0.114 0.000 0.903 155 L HN 0.362 nan 8.230 nan 0.000 0.435 156 R N -0.453 120.044 120.500 -0.006 0.000 2.139 156 R HA -0.167 4.173 4.340 -0.000 0.000 0.243 156 R C 2.348 178.557 176.300 -0.150 0.000 1.145 156 R CA 1.597 57.658 56.100 -0.065 0.000 0.976 156 R CB -0.462 29.793 30.300 -0.075 0.000 0.866 156 R HN 0.289 nan 8.270 nan 0.000 0.449 157 S N 0.310 115.825 115.700 -0.308 0.000 2.465 157 S HA -0.100 4.370 4.470 -0.000 0.000 0.241 157 S C 1.328 175.536 174.600 -0.653 0.000 1.000 157 S CA 1.059 58.876 58.200 -0.638 0.000 0.964 157 S CB -0.189 62.313 63.200 -1.163 0.000 0.763 157 S HN 0.265 nan 8.310 nan 0.000 0.512 158 F N 1.292 121.165 119.950 -0.129 0.000 2.558 158 F HA 0.296 4.823 4.527 -0.000 0.000 0.298 158 F C 1.585 177.373 175.800 -0.021 0.000 1.119 158 F CA 0.439 58.455 58.000 0.026 0.000 1.451 158 F CB 0.166 39.284 39.000 0.196 0.000 1.091 158 F HN 0.330 nan 8.300 nan 0.000 0.563 159 G N -0.623 108.202 108.800 0.042 0.000 2.368 159 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.302 159 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.302 159 G C -0.166 174.685 174.900 -0.083 0.000 1.329 159 G CA -0.591 44.495 45.100 -0.023 0.000 0.935 159 G HN -0.152 nan 8.290 nan 0.000 0.590 160 N N 0.009 118.637 118.700 -0.119 0.000 2.120 160 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 160 N C 2.583 177.970 175.510 -0.205 0.000 1.024 160 N CA 1.807 54.748 53.050 -0.182 0.000 0.852 160 N CB -0.424 37.946 38.487 -0.196 0.000 1.003 160 N HN 0.907 nan 8.380 nan 0.000 0.424 161 A N 0.575 123.283 122.820 -0.186 0.000 2.186 161 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 161 A C 1.826 179.254 177.584 -0.260 0.000 1.159 161 A CA 0.841 52.736 52.037 -0.235 0.000 0.680 161 A CB -0.390 18.475 19.000 -0.226 0.000 0.787 161 A HN 0.251 nan 8.150 nan 0.000 0.467 162 L N -1.926 119.188 121.223 -0.182 0.000 2.910 162 L HA 0.355 4.695 4.340 -0.000 0.000 0.252 162 L C 1.298 178.090 176.870 -0.130 0.000 1.195 162 L CA 0.467 55.215 54.840 -0.153 0.000 1.003 162 L CB 0.413 42.448 42.059 -0.039 0.000 1.328 162 L HN 0.492 nan 8.230 nan 0.000 0.540 163 G N 0.218 108.919 108.800 -0.165 0.000 2.192 163 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.193 163 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.193 163 G C 0.650 175.466 174.900 -0.140 0.000 0.999 163 G CA 0.233 45.247 45.100 -0.142 0.000 0.659 163 G HN 0.342 nan 8.290 nan 0.000 0.503 164 N N 0.538 119.147 118.700 -0.152 0.000 2.520 164 N HA -0.025 4.715 4.740 -0.000 0.000 0.185 164 N C 2.350 177.752 175.510 -0.181 0.000 1.068 164 N CA 2.072 55.037 53.050 -0.141 0.000 0.911 164 N CB -0.563 37.847 38.487 -0.129 0.000 0.961 164 N HN 0.895 nan 8.380 nan 0.000 0.446 165 C N -1.696 117.424 119.300 -0.301 0.000 2.485 165 C HA 0.255 4.715 4.460 -0.000 0.000 0.278 165 C C 2.360 177.135 174.990 -0.359 0.000 1.356 165 C CA -0.561 58.164 59.018 -0.489 0.000 1.747 165 C CB -1.421 25.716 27.740 -1.004 0.000 2.001 165 C HN 0.329 nan 8.230 nan 0.000 0.501 166 I N 1.517 121.959 120.570 -0.212 0.000 2.576 166 I HA -0.189 3.981 4.170 -0.000 0.000 0.263 166 I C 2.049 178.220 176.117 0.089 0.000 1.183 166 I CA 1.498 62.825 61.300 0.046 0.000 1.432 166 I CB -0.203 37.822 38.000 0.041 0.000 1.100 166 I HN 0.411 nan 8.210 nan 0.000 0.452 167 L N -1.175 120.064 121.223 0.026 0.000 2.357 167 L HA 0.083 4.423 4.340 -0.000 0.000 0.211 167 L C 0.833 177.738 176.870 0.057 0.000 1.075 167 L CA -0.019 54.842 54.840 0.036 0.000 0.830 167 L CB -0.520 41.538 42.059 -0.000 0.000 0.996 167 L HN 0.044 nan 8.230 nan 0.000 0.467 168 D N 1.402 121.836 120.400 0.058 0.000 2.472 168 D HA -0.064 4.575 4.640 -0.000 0.000 0.248 168 D C 0.845 177.226 176.300 0.135 0.000 1.174 168 D CA 0.520 54.571 54.000 0.085 0.000 0.883 168 D CB 1.093 41.944 40.800 0.084 0.000 1.149 168 D HN 0.111 nan 8.370 nan 0.000 0.488 169 K N 2.624 123.072 120.400 0.080 0.000 2.057 169 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 169 K C 1.300 177.932 176.600 0.055 0.000 1.050 169 K CA 0.823 57.147 56.287 0.060 0.000 0.935 169 K CB 0.234 32.756 32.500 0.035 0.000 0.715 169 K HN 0.440 nan 8.250 nan 0.000 0.439 170 D N 0.357 120.795 120.400 0.062 0.000 2.144 170 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 170 D C 1.817 178.155 176.300 0.063 0.000 0.984 170 D CA 1.138 55.167 54.000 0.049 0.000 0.834 170 D CB -0.246 40.584 40.800 0.050 0.000 0.955 170 D HN 0.201 nan 8.370 nan 0.000 0.465 171 Y N 1.869 122.164 120.300 -0.008 0.000 2.114 171 Y HA -0.180 4.370 4.550 -0.000 0.000 0.284 171 Y C 2.274 178.170 175.900 -0.007 0.000 1.143 171 Y CA 1.259 59.353 58.100 -0.010 0.000 1.135 171 Y CB -0.621 37.831 38.460 -0.013 0.000 0.980 171 Y HN -0.124 nan 8.280 nan 0.000 0.499 172 L N 0.046 121.185 121.223 -0.141 0.000 1.989 172 L HA -0.289 4.051 4.340 -0.000 0.000 0.211 172 L C 2.722 179.474 176.870 -0.196 0.000 1.071 172 L CA 1.899 56.606 54.840 -0.223 0.000 0.749 172 L CB -0.634 41.406 42.059 -0.032 0.000 0.890 172 L HN 0.180 nan 8.230 nan 0.000 0.431 173 R N -0.402 120.036 120.500 -0.104 0.000 2.103 173 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 173 R C 2.383 178.619 176.300 -0.108 0.000 1.142 173 R CA 1.769 57.821 56.100 -0.080 0.000 0.960 173 R CB -0.527 29.748 30.300 -0.042 0.000 0.858 173 R HN 0.301 nan 8.270 nan 0.000 0.439 174 S N 1.037 116.657 115.700 -0.133 0.000 2.440 174 S HA -0.074 4.396 4.470 -0.000 0.000 0.238 174 S C 1.872 176.368 174.600 -0.174 0.000 1.010 174 S CA 0.839 58.961 58.200 -0.130 0.000 0.972 174 S CB -0.103 63.031 63.200 -0.109 0.000 0.774 174 S HN 0.238 nan 8.310 nan 0.000 0.501 175 L N 1.406 122.471 121.223 -0.264 0.000 2.095 175 L HA -0.049 4.291 4.340 -0.000 0.000 0.204 175 L C 2.130 178.916 176.870 -0.139 0.000 1.080 175 L CA 0.762 55.456 54.840 -0.244 0.000 0.759 175 L CB -0.506 41.349 42.059 -0.340 0.000 0.914 175 L HN 0.272 nan 8.230 nan 0.000 0.439 176 N N 0.652 119.282 118.700 -0.116 0.000 2.166 176 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 176 N C 1.225 176.698 175.510 -0.061 0.000 1.019 176 N CA 1.103 54.109 53.050 -0.075 0.000 0.856 176 N CB -0.168 38.283 38.487 -0.059 0.000 0.993 176 N HN 0.340 nan 8.380 nan 0.000 0.426 177 K N 0.630 120.992 120.400 -0.065 0.000 2.632 177 K HA 0.143 4.463 4.320 -0.000 0.000 0.196 177 K C 0.100 176.672 176.600 -0.047 0.000 1.023 177 K CA 0.205 56.463 56.287 -0.049 0.000 1.098 177 K CB 0.091 32.563 32.500 -0.045 0.000 0.862 177 K HN 0.135 nan 8.250 nan 0.000 0.504 178 L N 0.670 121.861 121.223 -0.053 0.000 2.341 178 L HA 0.371 4.711 4.340 -0.000 0.000 0.267 178 L C -2.372 174.474 176.870 -0.039 0.000 1.009 178 L CA -2.663 52.149 54.840 -0.046 0.000 0.819 178 L CB 1.767 43.793 42.059 -0.054 0.000 1.323 178 L HN -0.182 nan 8.230 nan 0.000 0.425 179 P HA 0.029 nan 4.420 nan 0.000 0.259 179 P C -0.619 176.662 177.300 -0.032 0.000 1.211 179 P CA -0.337 62.746 63.100 -0.028 0.000 0.810 179 P CB 0.090 31.776 31.700 -0.024 0.000 0.815 180 R N 4.299 124.780 120.500 -0.031 0.000 2.808 180 R HA -0.023 4.317 4.340 -0.000 0.000 0.248 180 R C 0.664 176.946 176.300 -0.031 0.000 1.539 180 R CA 0.257 56.337 56.100 -0.033 0.000 1.071 180 R CB -0.674 29.608 30.300 -0.029 0.000 1.172 180 R HN 0.587 nan 8.270 nan 0.000 0.579 181 Q N 0.830 120.609 119.800 -0.034 0.000 2.474 181 Q HA 0.053 4.393 4.340 -0.000 0.000 0.256 181 Q C -0.365 175.616 176.000 -0.033 0.000 1.048 181 Q CA -0.323 55.460 55.803 -0.033 0.000 0.922 181 Q CB 0.608 29.323 28.738 -0.038 0.000 1.288 181 Q HN 0.221 nan 8.270 nan 0.000 0.484 182 L N 1.777 122.982 121.223 -0.029 0.000 2.360 182 L HA 0.461 4.801 4.340 -0.000 0.000 0.271 182 L C -2.214 174.639 176.870 -0.029 0.000 1.057 182 L CA -2.035 52.790 54.840 -0.025 0.000 0.803 182 L CB 0.622 42.669 42.059 -0.020 0.000 1.207 182 L HN 0.650 nan 8.230 nan 0.000 0.445 183 P HA -0.049 nan 4.420 nan 0.000 0.263 183 P C -1.076 176.207 177.300 -0.027 0.000 1.162 183 P CA 0.108 63.193 63.100 -0.026 0.000 0.758 183 P CB 0.067 31.758 31.700 -0.016 0.000 0.773 184 L N 2.332 123.535 121.223 -0.034 0.000 2.380 184 L HA 0.224 4.564 4.340 -0.000 0.000 0.273 184 L C 0.994 177.852 176.870 -0.021 0.000 1.138 184 L CA 0.116 54.937 54.840 -0.033 0.000 0.832 184 L CB -0.291 41.740 42.059 -0.047 0.000 1.124 184 L HN 0.515 nan 8.230 nan 0.000 0.454 185 E N 1.971 122.160 120.200 -0.018 0.000 2.259 185 E HA 0.263 4.613 4.350 -0.000 0.000 0.281 185 E C -1.097 175.497 176.600 -0.010 0.000 1.037 185 E CA -0.535 55.858 56.400 -0.012 0.000 0.854 185 E CB 1.173 30.867 29.700 -0.011 0.000 1.051 185 E HN 0.370 nan 8.360 nan 0.000 0.409 186 V N 5.073 124.983 119.914 -0.007 0.000 2.368 186 V HA 0.021 4.141 4.120 -0.000 0.000 0.266 186 V C -0.007 176.085 176.094 -0.002 0.000 1.045 186 V CA -0.494 61.804 62.300 -0.003 0.000 0.899 186 V CB 0.944 32.766 31.823 -0.001 0.000 1.006 186 V HN 0.694 nan 8.190 nan 0.000 0.470 187 D N 5.097 125.496 120.400 -0.002 0.000 2.359 187 D HA 0.168 4.808 4.640 -0.000 0.000 0.250 187 D C 0.618 176.919 176.300 0.001 0.000 1.264 187 D CA -0.019 53.981 54.000 -0.001 0.000 0.911 187 D CB 0.566 41.365 40.800 -0.001 0.000 1.056 187 D HN 0.506 nan 8.370 nan 0.000 0.499 188 L N 3.575 124.799 121.223 0.000 0.000 2.805 188 L HA 0.125 4.465 4.340 -0.000 0.000 0.237 188 L C 1.936 178.807 176.870 0.001 0.000 1.252 188 L CA -0.052 54.789 54.840 0.001 0.000 1.064 188 L CB -0.640 41.419 42.059 -0.000 0.000 1.361 188 L HN 0.481 nan 8.230 nan 0.000 0.474 189 T N -3.534 111.021 114.554 0.001 0.000 2.851 189 T HA -0.091 4.259 4.350 -0.000 0.000 0.262 189 T C 1.471 176.172 174.700 0.002 0.000 1.043 189 T CA 0.583 62.684 62.100 0.001 0.000 1.140 189 T CB -0.037 68.832 68.868 0.001 0.000 0.872 189 T HN 0.243 nan 8.240 nan 0.000 0.446 190 K N 1.812 122.214 120.400 0.003 0.000 2.577 190 K HA 0.578 4.898 4.320 -0.000 0.000 0.210 190 K C 0.375 176.978 176.600 0.005 0.000 1.048 190 K CA -0.394 55.896 56.287 0.004 0.000 1.188 190 K CB 0.318 32.821 32.500 0.006 0.000 0.910 190 K HN 0.466 nan 8.250 nan 0.000 0.483 191 A N 1.862 124.684 122.820 0.004 0.000 2.445 191 A HA 0.055 4.375 4.320 -0.000 0.000 0.242 191 A C 0.040 177.626 177.584 0.003 0.000 1.075 191 A CA -0.188 51.851 52.037 0.004 0.000 0.777 191 A CB 0.230 19.231 19.000 0.003 0.000 1.013 191 A HN 0.291 nan 8.150 nan 0.000 0.493 192 K N 1.161 121.563 120.400 0.003 0.000 2.416 192 K HA 0.134 4.454 4.320 -0.000 0.000 0.283 192 K C 0.478 177.078 176.600 -0.000 0.000 1.037 192 K CA 0.087 56.375 56.287 0.001 0.000 0.995 192 K CB 0.264 32.764 32.500 0.000 0.000 0.938 192 K HN 0.744 nan 8.250 nan 0.000 0.475 193 R N 2.237 122.736 120.500 -0.001 0.000 2.446 193 R HA 0.023 4.363 4.340 -0.000 0.000 0.254 193 R C -0.353 175.945 176.300 -0.003 0.000 0.918 193 R CA 0.012 56.110 56.100 -0.002 0.000 1.069 193 R CB 0.749 31.048 30.300 -0.002 0.000 1.194 193 R HN 0.675 nan 8.270 nan 0.000 0.534 194 Q N -1.366 118.431 119.800 -0.004 0.000 2.511 194 Q HA 0.282 4.622 4.340 -0.000 0.000 0.289 194 Q C -0.611 175.385 176.000 -0.007 0.000 1.021 194 Q CA -0.803 54.997 55.803 -0.005 0.000 0.785 194 Q CB 0.646 29.381 28.738 -0.005 0.000 1.472 194 Q HN -0.312 nan 8.270 nan 0.000 0.411 195 D N 0.061 120.456 120.400 -0.008 0.000 2.078 195 D HA -0.074 4.566 4.640 -0.000 0.000 0.193 195 D C 0.669 176.962 176.300 -0.010 0.000 0.990 195 D CA 0.799 54.793 54.000 -0.009 0.000 0.827 195 D CB -0.098 40.696 40.800 -0.009 0.000 0.975 195 D HN 0.419 nan 8.370 nan 0.000 0.451 196 L N 1.409 122.626 121.223 -0.010 0.000 2.558 196 L HA -0.105 4.235 4.340 -0.000 0.000 0.301 196 L C 0.095 176.960 176.870 -0.009 0.000 1.267 196 L CA 0.689 55.523 54.840 -0.010 0.000 0.854 196 L CB 0.242 42.294 42.059 -0.010 0.000 1.103 196 L HN -0.016 nan 8.230 nan 0.000 0.522 197 E N 5.213 125.408 120.200 -0.009 0.000 2.923 197 E HA 0.214 4.564 4.350 -0.000 0.000 0.266 197 E C -2.041 174.557 176.600 -0.002 0.000 1.157 197 E CA -1.335 55.061 56.400 -0.007 0.000 0.795 197 E CB 1.094 30.786 29.700 -0.013 0.000 1.454 197 E HN 0.464 nan 8.360 nan 0.000 0.386 198 P HA -0.228 nan 4.420 nan 0.000 0.216 198 P C 1.700 179.007 177.300 0.011 0.000 1.157 198 P CA 1.381 64.482 63.100 0.002 0.000 0.880 198 P CB 0.394 32.094 31.700 -0.000 0.000 0.791 199 S N -1.166 114.541 115.700 0.012 0.000 2.365 199 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 199 S C 1.875 176.490 174.600 0.025 0.000 1.039 199 S CA 1.728 59.939 58.200 0.019 0.000 1.033 199 S CB -1.077 62.133 63.200 0.017 0.000 0.887 199 S HN -0.138 nan 8.310 nan 0.000 0.447 200 V N 1.562 121.487 119.914 0.017 0.000 2.270 200 V HA -0.076 4.044 4.120 -0.000 0.000 0.245 200 V C 2.614 178.728 176.094 0.033 0.000 1.043 200 V CA 2.134 64.446 62.300 0.019 0.000 1.014 200 V CB -1.016 30.805 31.823 -0.002 0.000 0.645 200 V HN 0.506 nan 8.190 nan 0.000 0.447 201 E N 0.687 120.903 120.200 0.027 0.000 2.147 201 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 201 E C 2.111 178.756 176.600 0.075 0.000 1.005 201 E CA 2.188 58.612 56.400 0.040 0.000 0.810 201 E CB -0.278 29.431 29.700 0.015 0.000 0.736 201 E HN 0.696 nan 8.360 nan 0.000 0.460 202 E N -0.672 119.566 120.200 0.064 0.000 2.006 202 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 202 E C 2.025 178.694 176.600 0.114 0.000 0.993 202 E CA 1.155 57.611 56.400 0.094 0.000 0.808 202 E CB -0.382 29.355 29.700 0.063 0.000 0.764 202 E HN 0.316 nan 8.360 nan 0.000 0.449 203 A N 1.498 124.364 122.820 0.076 0.000 1.986 203 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 203 A C 2.195 179.817 177.584 0.063 0.000 1.171 203 A CA 1.869 53.945 52.037 0.064 0.000 0.640 203 A CB -0.682 18.350 19.000 0.054 0.000 0.811 203 A HN 0.294 nan 8.150 nan 0.000 0.451 204 R N -2.127 118.418 120.500 0.076 0.000 2.062 204 R HA -0.179 4.161 4.340 -0.000 0.000 0.231 204 R C 2.109 178.456 176.300 0.078 0.000 1.136 204 R CA 1.821 57.963 56.100 0.070 0.000 0.948 204 R CB -0.579 29.764 30.300 0.072 0.000 0.845 204 R HN 0.540 nan 8.270 nan 0.000 0.430 205 Y N 2.119 122.424 120.300 0.010 0.000 2.151 205 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 205 Y C 1.491 177.396 175.900 0.010 0.000 1.166 205 Y CA 1.985 60.090 58.100 0.008 0.000 1.163 205 Y CB -0.289 38.175 38.460 0.006 0.000 0.974 205 Y HN 0.202 nan 8.280 nan 0.000 0.511 206 N N -0.680 117.973 118.700 -0.079 0.000 2.571 206 N HA -0.103 4.637 4.740 -0.000 0.000 0.189 206 N C 1.597 177.036 175.510 -0.118 0.000 1.154 206 N CA 1.026 53.995 53.050 -0.136 0.000 0.907 206 N CB -0.082 38.399 38.487 -0.010 0.000 0.977 206 N HN 0.278 nan 8.380 nan 0.000 0.449 207 S N -0.406 115.239 115.700 -0.091 0.000 2.575 207 S HA 0.124 4.594 4.470 -0.000 0.000 0.215 207 S C 0.816 175.368 174.600 -0.080 0.000 0.966 207 S CA -0.434 57.732 58.200 -0.056 0.000 0.911 207 S CB 0.035 63.228 63.200 -0.012 0.000 0.780 207 S HN 0.219 nan 8.310 nan 0.000 0.514 208 C N 0.000 119.211 119.300 -0.149 0.000 2.653 208 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 208 C CA 0.000 58.935 59.018 -0.138 0.000 1.963 208 C CB 0.000 27.647 27.740 -0.155 0.000 2.134 208 C HN 0.000 nan 8.230 nan 0.000 0.568