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 2op0_1_A DATA FIRST_RESID 97 DATA SEQUENCE EDICFIAGIG DTNGYGWGIA KELSKRNVKI IFGIWPPVYN IFMKNYKNGK DATA SEQUENCE FDNDMIIXXD KKMNILDMLP FDASFDTAND IDEETKNNKR YNMLQNYTIE DATA SEQUENCE DVANLIHQKY GKINMLVHSL ANAKEVQKDL LNTSRKGYLD ALSKSSYSLI DATA SEQUENCE SLCKYFVNIM KPQSSIISLT YHASQKVVPG YGGGMSSAKA ALESDTRVLA DATA SEQUENCE YHLGRNYNIR INTISAGPLK SXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX TFIDYAIEYS EKYAPLRQKL LSTDIGSVAS DATA SEQUENCE FLLSRESRAI TGQTIYVDNG LNIMFLPD 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 97 E HA 0.000 nan 4.350 nan 0.000 0.291 97 E C 0.000 176.594 176.600 -0.010 0.000 1.382 97 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 97 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 98 D N 1.201 121.589 120.400 -0.022 0.000 2.649 98 D HA 0.550 5.190 4.640 -0.000 0.000 0.249 98 D C -1.062 175.215 176.300 -0.040 0.000 1.112 98 D CA -0.281 53.705 54.000 -0.024 0.000 0.850 98 D CB 1.509 42.293 40.800 -0.027 0.000 1.399 98 D HN 0.259 nan 8.370 nan 0.000 0.503 99 I N 1.536 122.088 120.570 -0.030 0.000 2.436 99 I HA 0.373 4.542 4.170 -0.000 0.000 0.289 99 I C -0.607 175.493 176.117 -0.027 0.000 1.010 99 I CA -0.970 60.303 61.300 -0.046 0.000 1.098 99 I CB 1.980 39.957 38.000 -0.037 0.000 1.266 99 I HN 0.260 nan 8.210 nan 0.000 0.434 100 C N 6.908 126.173 119.300 -0.058 0.000 2.379 100 C HA 0.530 4.990 4.460 -0.000 0.000 0.323 100 C C -0.444 174.541 174.990 -0.008 0.000 1.262 100 C CA -0.685 58.307 59.018 -0.043 0.000 1.581 100 C CB 0.426 28.109 27.740 -0.095 0.000 2.221 100 C HN 0.743 nan 8.230 nan 0.000 0.497 101 F N 7.084 126.950 119.950 -0.141 0.000 2.405 101 F HA 0.646 5.173 4.527 -0.000 0.000 0.355 101 F C -0.141 175.530 175.800 -0.214 0.000 1.121 101 F CA -0.643 57.251 58.000 -0.177 0.000 1.112 101 F CB 0.551 39.458 39.000 -0.155 0.000 1.126 101 F HN 0.493 nan 8.300 nan 0.000 0.481 102 I N 7.142 127.308 120.570 -0.673 0.000 2.330 102 I HA 0.312 4.482 4.170 -0.000 0.000 0.286 102 I C -0.184 175.380 176.117 -0.923 0.000 1.025 102 I CA -0.641 60.311 61.300 -0.580 0.000 1.197 102 I CB 1.217 39.137 38.000 -0.134 0.000 1.358 102 I HN 0.675 nan 8.210 nan 0.000 0.467 103 A N 5.438 127.626 122.820 -1.053 0.000 2.366 103 A HA 0.706 5.026 4.320 -0.000 0.000 0.322 103 A C 0.631 177.933 177.584 -0.470 0.000 1.397 103 A CA -0.220 51.179 52.037 -1.063 0.000 0.984 103 A CB -0.035 18.248 19.000 -1.194 0.000 1.149 103 A HN 1.036 nan 8.150 nan 0.000 0.540 104 G N 1.332 109.970 108.800 -0.269 0.000 2.491 104 G HA2 0.219 4.179 3.960 -0.000 0.000 0.508 104 G HA3 0.219 4.179 3.960 -0.000 0.000 0.508 104 G C -0.917 173.907 174.900 -0.127 0.000 1.143 104 G CA -0.131 44.891 45.100 -0.130 0.000 1.277 104 G HN 1.470 nan 8.290 nan 0.000 0.599 105 I N 0.964 121.447 120.570 -0.145 0.000 2.753 105 I HA 0.623 4.793 4.170 -0.000 0.000 0.291 105 I C 0.535 176.484 176.117 -0.280 0.000 1.425 105 I CA -0.180 60.995 61.300 -0.209 0.000 1.039 105 I CB 1.864 39.674 38.000 -0.318 0.000 1.349 105 I HN 0.678 nan 8.210 nan 0.000 0.430 106 G N 4.317 113.030 108.800 -0.145 0.000 3.314 106 G HA2 0.312 4.271 3.960 -0.000 0.000 0.230 106 G HA3 0.312 4.271 3.960 -0.000 0.000 0.230 106 G C -0.625 174.402 174.900 0.211 0.000 1.058 106 G CA 0.615 45.718 45.100 0.006 0.000 0.926 106 G HN 0.695 nan 8.290 nan 0.000 0.564 107 D N -2.175 118.241 120.400 0.026 0.000 2.838 107 D HA 0.335 4.975 4.640 -0.000 0.000 0.334 107 D C 0.855 176.850 176.300 -0.509 0.000 1.315 107 D CA 0.288 54.170 54.000 -0.197 0.000 0.917 107 D CB 0.139 40.861 40.800 -0.131 0.000 1.435 107 D HN -0.056 nan 8.370 nan 0.000 0.517 108 T N -3.344 110.737 114.554 -0.788 0.000 3.107 108 T HA 0.107 4.457 4.350 -0.000 0.000 0.249 108 T C 0.414 174.869 174.700 -0.408 0.000 1.096 108 T CA 0.011 61.457 62.100 -1.091 0.000 1.012 108 T CB -0.463 67.620 68.868 -1.308 0.000 0.977 108 T HN 0.299 nan 8.240 nan 0.000 0.527 109 N N 1.630 120.176 118.700 -0.257 0.000 2.398 109 N HA 0.215 4.955 4.740 -0.000 0.000 0.188 109 N C 0.908 176.331 175.510 -0.145 0.000 1.122 109 N CA 0.228 53.185 53.050 -0.156 0.000 0.866 109 N CB 0.407 38.816 38.487 -0.129 0.000 0.970 109 N HN 0.652 nan 8.380 nan 0.000 0.462 110 G N -1.005 107.726 108.800 -0.116 0.000 2.938 110 G HA2 0.331 4.291 3.960 -0.000 0.000 0.258 110 G HA3 0.331 4.291 3.960 -0.000 0.000 0.258 110 G C 0.057 174.903 174.900 -0.091 0.000 1.356 110 G CA -0.363 44.630 45.100 -0.178 0.000 1.052 110 G HN -0.073 nan 8.290 nan 0.000 0.550 111 Y N 0.555 120.887 120.300 0.053 0.000 2.184 111 Y HA 0.041 4.591 4.550 -0.000 0.000 0.290 111 Y C 2.996 178.937 175.900 0.068 0.000 1.129 111 Y CA 1.293 59.427 58.100 0.056 0.000 1.144 111 Y CB -0.865 37.613 38.460 0.031 0.000 0.995 111 Y HN 0.502 nan 8.280 nan 0.000 0.513 112 G N -0.148 108.776 108.800 0.207 0.000 2.505 112 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 112 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 112 G C 1.664 176.680 174.900 0.194 0.000 1.145 112 G CA 0.899 46.085 45.100 0.144 0.000 0.761 112 G HN 0.521 nan 8.290 nan 0.000 0.571 113 W N 1.517 122.826 121.300 0.015 0.000 2.408 113 W HA -0.048 4.612 4.660 -0.000 0.000 0.311 113 W C 2.517 179.079 176.519 0.072 0.000 1.190 113 W CA 1.414 58.776 57.345 0.028 0.000 1.321 113 W CB -0.511 28.908 29.460 -0.067 0.000 1.143 113 W HN 0.260 nan 8.180 nan 0.000 0.501 114 G N 1.075 110.028 108.800 0.255 0.000 2.469 114 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 114 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 114 G C 1.510 176.454 174.900 0.073 0.000 1.136 114 G CA 1.324 46.523 45.100 0.164 0.000 0.759 114 G HN 0.288 nan 8.290 nan 0.000 0.562 115 I N 1.152 121.767 120.570 0.076 0.000 2.252 115 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 115 I C 3.272 179.361 176.117 -0.047 0.000 1.102 115 I CA 0.864 62.178 61.300 0.023 0.000 1.385 115 I CB -0.231 37.787 38.000 0.029 0.000 1.064 115 I HN 0.249 nan 8.210 nan 0.000 0.414 116 A N 1.031 123.795 122.820 -0.093 0.000 1.877 116 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 116 A C 2.322 179.759 177.584 -0.244 0.000 1.186 116 A CA 1.570 53.481 52.037 -0.209 0.000 0.620 116 A CB -0.441 18.403 19.000 -0.260 0.000 0.822 116 A HN 0.292 nan 8.150 nan 0.000 0.443 117 K N -0.441 119.803 120.400 -0.259 0.000 2.032 117 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 117 K C 2.010 178.566 176.600 -0.075 0.000 1.048 117 K CA 1.526 57.719 56.287 -0.157 0.000 0.927 117 K CB -0.156 32.305 32.500 -0.065 0.000 0.712 117 K HN 0.423 nan 8.250 nan 0.000 0.441 118 E N 0.958 121.131 120.200 -0.045 0.000 2.072 118 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 118 E C 2.179 178.761 176.600 -0.030 0.000 0.985 118 E CA 0.844 57.234 56.400 -0.017 0.000 0.801 118 E CB -0.205 29.500 29.700 0.008 0.000 0.750 118 E HN 0.295 nan 8.360 nan 0.000 0.452 119 L N 0.899 122.090 121.223 -0.054 0.000 2.079 119 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 119 L C 2.504 179.333 176.870 -0.069 0.000 1.081 119 L CA 1.000 55.803 54.840 -0.063 0.000 0.752 119 L CB -0.405 41.598 42.059 -0.093 0.000 0.896 119 L HN 0.024 nan 8.230 nan 0.000 0.433 120 S N -0.503 115.144 115.700 -0.087 0.000 2.419 120 S HA -0.172 4.298 4.470 -0.000 0.000 0.235 120 S C 1.873 176.448 174.600 -0.042 0.000 1.019 120 S CA 1.109 59.264 58.200 -0.076 0.000 0.982 120 S CB -0.111 63.037 63.200 -0.087 0.000 0.789 120 S HN 0.375 nan 8.310 nan 0.000 0.490 121 K N 0.792 121.175 120.400 -0.029 0.000 2.147 121 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 121 K C 1.415 178.010 176.600 -0.009 0.000 1.049 121 K CA 0.831 57.111 56.287 -0.011 0.000 0.936 121 K CB -0.088 32.411 32.500 -0.001 0.000 0.722 121 K HN 0.274 nan 8.250 nan 0.000 0.446 122 R N 1.171 121.663 120.500 -0.014 0.000 2.480 122 R HA 0.111 4.451 4.340 -0.000 0.000 0.277 122 R C -0.362 175.925 176.300 -0.021 0.000 1.008 122 R CA -0.127 55.966 56.100 -0.011 0.000 1.090 122 R CB -0.044 30.251 30.300 -0.009 0.000 1.234 122 R HN 0.189 nan 8.270 nan 0.000 0.549 123 N N 0.346 119.030 118.700 -0.027 0.000 2.727 123 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 123 N C -0.649 174.834 175.510 -0.044 0.000 1.048 123 N CA 0.721 53.752 53.050 -0.032 0.000 0.714 123 N CB -1.350 37.125 38.487 -0.020 0.000 0.959 123 N HN 0.018 nan 8.380 nan 0.000 0.544 124 V N 0.847 120.725 119.914 -0.060 0.000 2.498 124 V HA 0.129 4.249 4.120 -0.000 0.000 0.279 124 V C 0.825 176.855 176.094 -0.106 0.000 1.048 124 V CA -0.495 61.760 62.300 -0.075 0.000 0.967 124 V CB 1.505 33.279 31.823 -0.081 0.000 0.988 124 V HN 0.015 nan 8.190 nan 0.000 0.473 125 K N 5.132 125.466 120.400 -0.110 0.000 2.298 125 K HA 0.453 4.773 4.320 -0.000 0.000 0.280 125 K C -0.563 175.915 176.600 -0.203 0.000 1.032 125 K CA -0.341 55.856 56.287 -0.150 0.000 0.958 125 K CB 0.962 33.375 32.500 -0.145 0.000 0.978 125 K HN 0.360 nan 8.250 nan 0.000 0.472 126 I N 4.550 124.952 120.570 -0.281 0.000 2.378 126 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 126 I C 0.294 176.143 176.117 -0.446 0.000 0.992 126 I CA -0.790 60.263 61.300 -0.412 0.000 1.154 126 I CB 0.914 38.539 38.000 -0.625 0.000 1.315 126 I HN 0.408 nan 8.210 nan 0.000 0.448 127 I N 5.822 126.198 120.570 -0.322 0.000 2.362 127 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 127 I C -0.787 175.275 176.117 -0.091 0.000 0.994 127 I CA -0.586 60.627 61.300 -0.145 0.000 1.158 127 I CB 1.361 39.410 38.000 0.083 0.000 1.315 127 I HN 0.210 nan 8.210 nan 0.000 0.451 128 F N 3.536 123.519 119.950 0.056 0.000 2.410 128 F HA 0.508 5.035 4.527 -0.000 0.000 0.349 128 F C 1.009 176.845 175.800 0.060 0.000 1.117 128 F CA -0.895 57.071 58.000 -0.057 0.000 1.104 128 F CB 1.558 40.513 39.000 -0.076 0.000 1.122 128 F HN 0.392 nan 8.300 nan 0.000 0.483 129 G N 5.017 113.852 108.800 0.058 0.000 2.319 129 G HA2 0.580 4.540 3.960 -0.000 0.000 0.308 129 G HA3 0.580 4.540 3.960 -0.000 0.000 0.308 129 G C -0.850 174.123 174.900 0.121 0.000 1.117 129 G CA -0.435 44.764 45.100 0.165 0.000 0.903 129 G HN 0.382 nan 8.290 nan 0.000 0.436 130 I N 2.072 122.784 120.570 0.237 0.000 2.433 130 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 130 I C -0.335 175.959 176.117 0.295 0.000 1.001 130 I CA -1.754 59.637 61.300 0.151 0.000 1.119 130 I CB 1.580 39.626 38.000 0.077 0.000 1.289 130 I HN 0.610 nan 8.210 nan 0.000 0.438 131 W N 9.849 131.194 121.300 0.075 0.000 2.443 131 W HA 0.122 4.782 4.660 -0.000 0.000 0.335 131 W C -1.684 174.813 176.519 -0.037 0.000 1.382 131 W CA -0.932 56.433 57.345 0.033 0.000 1.305 131 W CB 0.155 29.623 29.460 0.013 0.000 1.283 131 W HN 0.425 nan 8.180 nan 0.000 0.567 132 P HA -0.233 nan 4.420 nan 0.000 0.216 132 P C -1.221 175.644 177.300 -0.725 0.000 1.154 132 P CA 2.781 65.490 63.100 -0.652 0.000 0.865 132 P CB -0.796 30.170 31.700 -1.223 0.000 0.789 133 P HA -0.089 nan 4.420 nan 0.000 0.225 133 P C 1.174 178.179 177.300 -0.491 0.000 1.148 133 P CA 1.142 63.683 63.100 -0.932 0.000 0.779 133 P CB -0.315 30.516 31.700 -1.449 0.000 0.780 134 V N -5.803 113.931 119.914 -0.300 0.000 3.477 134 V HA 0.176 4.296 4.120 -0.000 0.000 0.297 134 V C 1.840 177.984 176.094 0.084 0.000 1.433 134 V CA -0.257 62.035 62.300 -0.014 0.000 1.052 134 V CB -1.321 30.591 31.823 0.150 0.000 0.895 134 V HN -0.061 nan 8.190 nan 0.000 0.438 135 Y N 2.985 123.245 120.300 -0.068 0.000 2.081 135 Y HA -0.255 4.295 4.550 -0.000 0.000 0.280 135 Y C 2.109 178.074 175.900 0.108 0.000 1.163 135 Y CA 2.795 60.906 58.100 0.020 0.000 1.135 135 Y CB -0.550 37.881 38.460 -0.048 0.000 0.970 135 Y HN 0.405 nan 8.280 nan 0.000 0.498 136 N N 0.137 118.823 118.700 -0.024 0.000 2.120 136 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 136 N C 1.877 177.342 175.510 -0.076 0.000 1.024 136 N CA 1.642 54.630 53.050 -0.104 0.000 0.852 136 N CB -0.257 38.250 38.487 0.034 0.000 1.003 136 N HN 0.353 nan 8.380 nan 0.000 0.424 137 I N 0.298 120.861 120.570 -0.011 0.000 2.087 137 I HA -0.341 3.829 4.170 -0.000 0.000 0.240 137 I C 1.968 178.111 176.117 0.044 0.000 1.054 137 I CA 1.384 62.692 61.300 0.014 0.000 1.311 137 I CB -0.285 37.744 38.000 0.049 0.000 1.024 137 I HN 0.142 nan 8.210 nan 0.000 0.402 138 F N 0.428 120.356 119.950 -0.036 0.000 2.126 138 F HA -0.305 4.221 4.527 -0.000 0.000 0.299 138 F C 2.518 178.347 175.800 0.049 0.000 1.096 138 F CA 1.649 59.690 58.000 0.069 0.000 1.255 138 F CB -0.091 38.924 39.000 0.025 0.000 0.997 138 F HN -0.008 nan 8.300 nan 0.000 0.479 139 M N 0.305 119.925 119.600 0.033 0.000 2.175 139 M HA -0.174 4.306 4.480 -0.000 0.000 0.264 139 M C 2.209 178.512 176.300 0.005 0.000 1.063 139 M CA 1.616 56.906 55.300 -0.016 0.000 1.119 139 M CB -1.109 31.327 32.600 -0.274 0.000 1.377 139 M HN 0.201 nan 8.290 nan 0.000 0.415 140 K N 0.355 120.717 120.400 -0.064 0.000 2.002 140 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 140 K C 1.734 178.219 176.600 -0.192 0.000 1.048 140 K CA 1.580 57.810 56.287 -0.094 0.000 0.930 140 K CB -0.163 32.287 32.500 -0.084 0.000 0.714 140 K HN 0.266 nan 8.250 nan 0.000 0.438 141 N N -0.248 118.274 118.700 -0.297 0.000 2.149 141 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 141 N C 1.778 176.770 175.510 -0.862 0.000 1.019 141 N CA 1.404 54.091 53.050 -0.605 0.000 0.857 141 N CB -0.301 37.738 38.487 -0.747 0.000 0.997 141 N HN 0.304 nan 8.380 nan 0.000 0.426 142 Y N 2.163 122.012 120.300 -0.752 0.000 2.114 142 Y HA -0.181 4.369 4.550 -0.000 0.000 0.284 142 Y C 2.537 178.292 175.900 -0.241 0.000 1.143 142 Y CA 1.645 59.490 58.100 -0.424 0.000 1.135 142 Y CB -0.395 38.050 38.460 -0.025 0.000 0.980 142 Y HN -0.114 nan 8.280 nan 0.000 0.499 143 K N 0.051 120.312 120.400 -0.231 0.000 2.020 143 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 143 K C 1.275 177.716 176.600 -0.265 0.000 1.050 143 K CA 1.754 57.896 56.287 -0.242 0.000 0.929 143 K CB -0.323 32.120 32.500 -0.096 0.000 0.714 143 K HN 0.337 nan 8.250 nan 0.000 0.443 144 N N 0.220 118.768 118.700 -0.253 0.000 2.678 144 N HA -0.044 4.696 4.740 -0.000 0.000 0.199 144 N C 0.749 176.103 175.510 -0.261 0.000 1.353 144 N CA 1.120 54.033 53.050 -0.229 0.000 0.916 144 N CB -0.013 38.346 38.487 -0.213 0.000 1.057 144 N HN 0.518 nan 8.380 nan 0.000 0.449 145 G N 0.756 109.365 108.800 -0.318 0.000 2.175 145 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.265 145 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.265 145 G C 1.262 176.001 174.900 -0.268 0.000 0.979 145 G CA 0.644 45.581 45.100 -0.271 0.000 0.663 145 G HN 0.268 nan 8.290 nan 0.000 0.533 146 K N -0.498 119.649 120.400 -0.423 0.000 2.211 146 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 146 K C 1.545 177.985 176.600 -0.266 0.000 1.047 146 K CA 1.198 57.231 56.287 -0.424 0.000 0.935 146 K CB -0.339 31.791 32.500 -0.616 0.000 0.728 146 K HN 0.539 nan 8.250 nan 0.000 0.452 147 F N 0.987 120.867 119.950 -0.117 0.000 2.660 147 F HA 0.139 4.666 4.527 -0.000 0.000 0.302 147 F C 1.358 177.202 175.800 0.073 0.000 1.103 147 F CA -0.847 57.114 58.000 -0.066 0.000 1.340 147 F CB -0.221 38.763 39.000 -0.027 0.000 1.048 147 F HN -0.106 nan 8.300 nan 0.000 0.551 148 D N 0.628 121.107 120.400 0.131 0.000 2.097 148 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 148 D C 1.715 178.097 176.300 0.137 0.000 0.989 148 D CA 1.395 55.462 54.000 0.111 0.000 0.827 148 D CB -0.189 40.618 40.800 0.013 0.000 0.966 148 D HN 0.248 nan 8.370 nan 0.000 0.456 149 N N 0.380 119.144 118.700 0.106 0.000 2.270 149 N HA -0.095 4.645 4.740 -0.000 0.000 0.181 149 N C 0.764 176.367 175.510 0.155 0.000 1.016 149 N CA 0.850 53.962 53.050 0.102 0.000 0.870 149 N CB 0.060 38.584 38.487 0.062 0.000 0.979 149 N HN 0.132 nan 8.380 nan 0.000 0.431 150 D N -0.490 120.033 120.400 0.205 0.000 2.371 150 D HA -0.041 4.599 4.640 -0.000 0.000 0.221 150 D C 1.232 177.830 176.300 0.496 0.000 0.986 150 D CA 0.562 54.745 54.000 0.305 0.000 0.899 150 D CB 0.051 40.956 40.800 0.176 0.000 0.902 150 D HN 0.285 nan 8.370 nan 0.000 0.530 151 M N 0.501 120.338 119.600 0.395 0.000 2.382 151 M HA 0.190 4.670 4.480 -0.000 0.000 0.247 151 M C 0.043 176.462 176.300 0.197 0.000 1.104 151 M CA 0.001 55.518 55.300 0.362 0.000 1.030 151 M CB 0.646 33.477 32.600 0.386 0.000 1.424 151 M HN -0.041 nan 8.290 nan 0.000 0.486 152 I N 1.094 121.762 120.570 0.165 0.000 2.416 152 I HA 0.363 4.533 4.170 -0.000 0.000 0.288 152 I C -0.283 175.885 176.117 0.085 0.000 1.051 152 I CA -0.669 60.694 61.300 0.105 0.000 1.375 152 I CB 0.350 38.401 38.000 0.086 0.000 1.407 152 I HN 0.127 nan 8.210 nan 0.000 0.516 157 K N 1.573 121.990 120.400 0.029 0.000 2.587 157 K HA 0.409 4.729 4.320 -0.000 0.000 0.276 157 K C -1.622 174.999 176.600 0.035 0.000 0.956 157 K CA -0.801 55.501 56.287 0.027 0.000 0.857 157 K CB 2.645 35.155 32.500 0.018 0.000 1.431 157 K HN 0.223 nan 8.250 nan 0.000 0.420 158 K N 3.537 123.960 120.400 0.039 0.000 2.201 158 K HA 0.237 4.557 4.320 -0.000 0.000 0.278 158 K C -0.010 176.616 176.600 0.043 0.000 1.027 158 K CA -0.515 55.806 56.287 0.056 0.000 0.909 158 K CB 0.994 33.535 32.500 0.068 0.000 1.062 158 K HN 0.690 nan 8.250 nan 0.000 0.465 159 M N 4.245 123.874 119.600 0.048 0.000 2.338 159 M HA -0.057 4.423 4.480 -0.000 0.000 0.360 159 M C -0.480 175.828 176.300 0.013 0.000 1.547 159 M CA 0.481 55.783 55.300 0.004 0.000 1.001 159 M CB 0.176 32.766 32.600 -0.016 0.000 2.008 159 M HN 0.548 nan 8.290 nan 0.000 0.464 160 N N 6.664 125.343 118.700 -0.034 0.000 2.521 160 N HA 0.281 5.021 4.740 -0.000 0.000 0.236 160 N C -1.330 174.123 175.510 -0.095 0.000 1.067 160 N CA -0.178 52.851 53.050 -0.034 0.000 0.939 160 N CB 0.048 38.510 38.487 -0.042 0.000 1.201 160 N HN 0.683 nan 8.380 nan 0.000 0.511 161 I N 4.850 125.389 120.570 -0.052 0.000 2.294 161 I HA 0.038 4.208 4.170 -0.000 0.000 0.295 161 I C 1.692 177.748 176.117 -0.101 0.000 1.098 161 I CA -0.340 60.883 61.300 -0.128 0.000 1.277 161 I CB 0.938 38.927 38.000 -0.019 0.000 1.434 161 I HN 0.432 nan 8.210 nan 0.000 0.498 162 L N 4.245 125.353 121.223 -0.192 0.000 2.017 162 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 162 L C 0.534 177.318 176.870 -0.144 0.000 1.073 162 L CA 1.839 56.546 54.840 -0.222 0.000 0.745 162 L CB 0.127 41.932 42.059 -0.422 0.000 0.894 162 L HN 0.715 nan 8.230 nan 0.000 0.432 163 D N -2.282 118.057 120.400 -0.101 0.000 2.671 163 D HA 0.366 5.006 4.640 -0.000 0.000 0.273 163 D C -1.363 175.017 176.300 0.133 0.000 1.264 163 D CA -0.444 53.594 54.000 0.063 0.000 0.788 163 D CB 1.612 42.501 40.800 0.147 0.000 1.324 163 D HN -0.136 nan 8.370 nan 0.000 0.424 164 M N 1.847 121.591 119.600 0.239 0.000 2.165 164 M HA 0.454 4.934 4.480 -0.000 0.000 0.283 164 M C -1.180 175.381 176.300 0.434 0.000 0.978 164 M CA -0.327 55.183 55.300 0.349 0.000 0.948 164 M CB 2.002 34.814 32.600 0.354 0.000 1.599 164 M HN 0.135 nan 8.290 nan 0.000 0.450 165 L N 3.715 125.164 121.223 0.377 0.000 2.354 165 L HA 0.741 5.081 4.340 -0.000 0.000 0.269 165 L C -2.408 174.557 176.870 0.158 0.000 1.005 165 L CA -2.202 52.779 54.840 0.236 0.000 0.819 165 L CB 1.896 44.100 42.059 0.240 0.000 1.311 165 L HN 0.323 nan 8.230 nan 0.000 0.423 166 P HA 0.099 nan 4.420 nan 0.000 0.268 166 P C -1.232 176.240 177.300 0.286 0.000 1.204 166 P CA 0.261 63.288 63.100 -0.121 0.000 0.768 166 P CB 0.262 31.777 31.700 -0.309 0.000 0.842 167 F N 2.566 122.624 119.950 0.181 0.000 2.689 167 F HA 0.328 4.855 4.527 -0.000 0.000 0.332 167 F C -1.585 174.411 175.800 0.327 0.000 1.209 167 F CA -0.623 57.559 58.000 0.303 0.000 1.028 167 F CB 1.551 40.761 39.000 0.351 0.000 1.291 167 F HN 0.117 nan 8.300 nan 0.000 0.500 168 D N 4.929 125.184 120.400 -0.243 0.000 2.453 168 D HA 0.419 5.059 4.640 -0.000 0.000 0.238 168 D C 0.365 176.423 176.300 -0.404 0.000 1.088 168 D CA 0.010 53.976 54.000 -0.056 0.000 0.854 168 D CB 2.152 43.212 40.800 0.434 0.000 1.076 168 D HN 0.740 nan 8.370 nan 0.000 0.533 169 A N 2.633 125.210 122.820 -0.405 0.000 2.239 169 A HA -0.075 4.245 4.320 -0.000 0.000 0.209 169 A C 1.846 179.356 177.584 -0.122 0.000 1.171 169 A CA 1.068 52.949 52.037 -0.259 0.000 0.768 169 A CB -0.115 18.886 19.000 0.001 0.000 0.790 169 A HN 0.485 nan 8.150 nan 0.000 0.478 170 S N -1.207 114.343 115.700 -0.251 0.000 2.528 170 S HA 0.275 4.745 4.470 -0.000 0.000 0.219 170 S C -0.059 174.301 174.600 -0.399 0.000 0.985 170 S CA -0.266 57.719 58.200 -0.358 0.000 0.914 170 S CB -0.304 62.562 63.200 -0.556 0.000 0.776 170 S HN 0.171 nan 8.310 nan 0.000 0.526 171 F N 2.298 122.282 119.950 0.056 0.000 2.449 171 F HA 0.528 5.055 4.527 -0.000 0.000 0.342 171 F C 0.809 176.624 175.800 0.025 0.000 1.127 171 F CA -1.798 56.230 58.000 0.047 0.000 0.975 171 F CB 1.423 40.455 39.000 0.053 0.000 1.146 171 F HN -0.062 nan 8.300 nan 0.000 0.444 172 D N 0.630 121.173 120.400 0.238 0.000 2.106 172 D HA -0.041 4.599 4.640 -0.000 0.000 0.203 172 D C 1.055 177.305 176.300 -0.085 0.000 0.977 172 D CA 1.612 55.699 54.000 0.146 0.000 0.844 172 D CB 0.117 41.095 40.800 0.296 0.000 1.002 172 D HN 0.569 nan 8.370 nan 0.000 0.461 173 T N -3.196 111.339 114.554 -0.033 0.000 2.858 173 T HA 0.627 4.977 4.350 -0.000 0.000 0.285 173 T C 1.092 175.730 174.700 -0.104 0.000 1.052 173 T CA -0.238 61.788 62.100 -0.123 0.000 1.009 173 T CB 1.995 70.814 68.868 -0.083 0.000 1.241 173 T HN -0.046 nan 8.240 nan 0.000 0.542 174 A N 0.873 123.607 122.820 -0.144 0.000 1.940 174 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 174 A C 2.224 179.723 177.584 -0.142 0.000 1.176 174 A CA 1.673 53.603 52.037 -0.178 0.000 0.631 174 A CB -1.354 17.549 19.000 -0.162 0.000 0.814 174 A HN 0.849 nan 8.150 nan 0.000 0.446 175 N N 0.334 118.983 118.700 -0.086 0.000 2.334 175 N HA -0.146 4.594 4.740 -0.000 0.000 0.187 175 N C 0.622 176.102 175.510 -0.049 0.000 1.016 175 N CA 1.503 54.520 53.050 -0.055 0.000 0.879 175 N CB -0.247 38.228 38.487 -0.019 0.000 0.965 175 N HN 0.486 nan 8.380 nan 0.000 0.438 176 D N -0.054 120.321 120.400 -0.043 0.000 2.348 176 D HA -0.020 4.620 4.640 -0.000 0.000 0.211 176 D C 0.523 176.755 176.300 -0.114 0.000 0.998 176 D CA -0.199 53.807 54.000 0.009 0.000 0.873 176 D CB 0.216 41.103 40.800 0.145 0.000 0.925 176 D HN 0.159 nan 8.370 nan 0.000 0.524 177 I N 2.783 123.164 120.570 -0.314 0.000 2.574 177 I HA -0.051 4.119 4.170 -0.000 0.000 0.291 177 I C -0.785 175.151 176.117 -0.301 0.000 1.131 177 I CA -0.357 60.595 61.300 -0.580 0.000 1.352 177 I CB -0.329 37.337 38.000 -0.557 0.000 1.431 177 I HN -0.257 nan 8.210 nan 0.000 0.543 178 D N 7.142 127.405 120.400 -0.229 0.000 2.349 178 D HA 0.231 4.871 4.640 -0.000 0.000 0.232 178 D C 0.030 176.284 176.300 -0.077 0.000 1.071 178 D CA -0.399 53.546 54.000 -0.091 0.000 0.832 178 D CB 0.873 41.668 40.800 -0.008 0.000 1.086 178 D HN 0.406 nan 8.370 nan 0.000 0.504 179 E N 0.893 121.052 120.200 -0.068 0.000 2.534 179 E HA -0.098 4.252 4.350 -0.000 0.000 0.264 179 E C 1.326 177.912 176.600 -0.024 0.000 0.981 179 E CA 0.270 56.642 56.400 -0.047 0.000 0.948 179 E CB 0.734 30.414 29.700 -0.034 0.000 0.934 179 E HN 0.503 nan 8.360 nan 0.000 0.459 180 E N 2.250 122.439 120.200 -0.018 0.000 2.033 180 E HA -0.308 4.042 4.350 -0.000 0.000 0.199 180 E C 1.168 177.738 176.600 -0.050 0.000 1.011 180 E CA 2.435 58.821 56.400 -0.024 0.000 0.815 180 E CB -0.272 29.421 29.700 -0.012 0.000 0.755 180 E HN 0.635 nan 8.360 nan 0.000 0.451 181 T N 0.732 115.235 114.554 -0.084 0.000 2.780 181 T HA -0.399 3.951 4.350 -0.000 0.000 0.255 181 T C 1.681 176.306 174.700 -0.125 0.000 1.065 181 T CA 2.312 64.302 62.100 -0.183 0.000 1.155 181 T CB -0.650 68.061 68.868 -0.262 0.000 0.837 181 T HN 0.285 nan 8.240 nan 0.000 0.479 182 K N 1.624 121.970 120.400 -0.090 0.000 2.113 182 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 182 K C 1.363 177.976 176.600 0.021 0.000 1.047 182 K CA 1.762 58.033 56.287 -0.026 0.000 0.928 182 K CB -0.233 32.236 32.500 -0.052 0.000 0.716 182 K HN 0.765 nan 8.250 nan 0.000 0.446 183 N N -0.244 118.460 118.700 0.007 0.000 2.380 183 N HA -0.006 4.734 4.740 -0.000 0.000 0.255 183 N C -0.499 175.031 175.510 0.034 0.000 1.158 183 N CA -0.460 52.604 53.050 0.023 0.000 0.878 183 N CB 0.243 38.736 38.487 0.010 0.000 1.138 183 N HN -0.011 nan 8.380 nan 0.000 0.509 184 N N 1.879 120.611 118.700 0.053 0.000 2.499 184 N HA 0.023 4.763 4.740 -0.000 0.000 0.281 184 N C 0.840 176.410 175.510 0.099 0.000 1.098 184 N CA -0.098 52.999 53.050 0.077 0.000 0.979 184 N CB 1.308 39.848 38.487 0.089 0.000 1.121 184 N HN 0.248 nan 8.380 nan 0.000 0.466 185 K N 3.510 123.949 120.400 0.065 0.000 2.097 185 K HA -0.248 4.072 4.320 -0.000 0.000 0.214 185 K C 1.346 177.962 176.600 0.026 0.000 1.052 185 K CA 1.815 58.126 56.287 0.040 0.000 0.932 185 K CB 0.164 32.679 32.500 0.025 0.000 0.716 185 K HN 0.579 nan 8.250 nan 0.000 0.455 186 R N -1.365 119.148 120.500 0.022 0.000 2.066 186 R HA -0.037 4.303 4.340 -0.000 0.000 0.224 186 R C 2.423 178.636 176.300 -0.145 0.000 1.122 186 R CA 1.409 57.449 56.100 -0.099 0.000 0.974 186 R CB -0.475 29.680 30.300 -0.241 0.000 0.871 186 R HN 0.221 nan 8.270 nan 0.000 0.435 187 Y N 2.195 122.410 120.300 -0.141 0.000 2.181 187 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 187 Y C 2.240 178.131 175.900 -0.015 0.000 1.146 187 Y CA 1.750 59.748 58.100 -0.171 0.000 1.164 187 Y CB -0.618 37.760 38.460 -0.137 0.000 0.982 187 Y HN 0.285 nan 8.280 nan 0.000 0.515 188 N N -0.656 118.138 118.700 0.158 0.000 2.289 188 N HA -0.173 4.567 4.740 -0.000 0.000 0.184 188 N C 1.180 176.740 175.510 0.084 0.000 1.016 188 N CA 1.608 54.728 53.050 0.118 0.000 0.872 188 N CB -0.531 38.002 38.487 0.076 0.000 0.973 188 N HN 0.171 nan 8.380 nan 0.000 0.433 189 M N -0.297 119.335 119.600 0.055 0.000 2.556 189 M HA 0.272 4.752 4.480 -0.000 0.000 0.245 189 M C 0.208 176.537 176.300 0.049 0.000 1.128 189 M CA 0.226 55.552 55.300 0.043 0.000 1.069 189 M CB -0.539 32.078 32.600 0.029 0.000 1.469 189 M HN 0.172 nan 8.290 nan 0.000 0.494 190 L N 0.906 122.164 121.223 0.059 0.000 2.332 190 L HA 0.433 4.773 4.340 -0.000 0.000 0.269 190 L C 0.128 177.138 176.870 0.234 0.000 1.016 190 L CA -0.725 54.161 54.840 0.077 0.000 0.809 190 L CB 1.582 43.597 42.059 -0.073 0.000 1.280 190 L HN 0.134 nan 8.230 nan 0.000 0.447 191 Q N 0.851 120.769 119.800 0.198 0.000 2.391 191 Q HA 0.325 4.665 4.340 -0.000 0.000 0.279 191 Q C -1.207 174.789 176.000 -0.006 0.000 1.028 191 Q CA -0.800 55.047 55.803 0.072 0.000 0.836 191 Q CB 1.873 30.616 28.738 0.009 0.000 1.414 191 Q HN 0.682 nan 8.270 nan 0.000 0.397 192 N N 0.714 119.283 118.700 -0.217 0.000 2.783 192 N HA -0.205 4.535 4.740 -0.000 0.000 0.247 192 N C -0.376 175.090 175.510 -0.073 0.000 1.089 192 N CA 1.482 54.428 53.050 -0.173 0.000 0.690 192 N CB -2.113 36.330 38.487 -0.073 0.000 0.991 192 N HN 0.827 nan 8.380 nan 0.000 0.552 193 Y N -1.986 118.328 120.300 0.024 0.000 2.467 193 Y HA 0.287 4.837 4.550 -0.000 0.000 0.250 193 Y C 1.287 177.230 175.900 0.072 0.000 1.155 193 Y CA -0.147 57.995 58.100 0.070 0.000 1.249 193 Y CB -0.217 38.276 38.460 0.054 0.000 1.146 193 Y HN 0.096 nan 8.280 nan 0.000 0.524 194 T N -1.852 112.675 114.554 -0.045 0.000 2.828 194 T HA 0.238 4.588 4.350 -0.000 0.000 0.290 194 T C 1.304 176.018 174.700 0.024 0.000 1.019 194 T CA -0.487 61.627 62.100 0.023 0.000 1.031 194 T CB 1.220 70.044 68.868 -0.075 0.000 1.001 194 T HN 0.318 nan 8.240 nan 0.000 0.531 195 I N 0.422 121.003 120.570 0.018 0.000 2.127 195 I HA -0.171 3.999 4.170 -0.000 0.000 0.241 195 I C 2.922 179.077 176.117 0.064 0.000 1.075 195 I CA 1.910 63.330 61.300 0.200 0.000 1.334 195 I CB -0.460 37.695 38.000 0.259 0.000 1.040 195 I HN 0.883 nan 8.210 nan 0.000 0.405 196 E N 0.924 120.910 120.200 -0.357 0.000 2.110 196 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 196 E C 1.678 178.133 176.600 -0.241 0.000 0.988 196 E CA 1.486 57.581 56.400 -0.508 0.000 0.804 196 E CB 0.055 29.248 29.700 -0.845 0.000 0.745 196 E HN 0.405 nan 8.360 nan 0.000 0.458 197 D N 0.002 120.299 120.400 -0.171 0.000 2.117 197 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 197 D C 2.054 178.312 176.300 -0.071 0.000 0.987 197 D CA 0.966 54.894 54.000 -0.121 0.000 0.829 197 D CB -0.153 40.566 40.800 -0.135 0.000 0.961 197 D HN 0.101 nan 8.370 nan 0.000 0.460 198 V N 1.402 121.328 119.914 0.020 0.000 2.343 198 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 198 V C 2.530 178.536 176.094 -0.147 0.000 1.051 198 V CA 1.717 64.055 62.300 0.063 0.000 1.036 198 V CB -0.787 31.253 31.823 0.362 0.000 0.654 198 V HN 0.177 nan 8.190 nan 0.000 0.451 199 A N 0.139 122.752 122.820 -0.345 0.000 1.978 199 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 199 A C 2.050 179.414 177.584 -0.366 0.000 1.170 199 A CA 2.297 53.865 52.037 -0.782 0.000 0.636 199 A CB -0.804 17.582 19.000 -1.023 0.000 0.810 199 A HN 0.716 nan 8.150 nan 0.000 0.448 200 N N -0.348 118.226 118.700 -0.210 0.000 2.135 200 N HA -0.030 4.710 4.740 -0.000 0.000 0.186 200 N C 1.696 177.172 175.510 -0.057 0.000 1.027 200 N CA 1.034 54.027 53.050 -0.096 0.000 0.849 200 N CB -0.225 38.212 38.487 -0.084 0.000 1.002 200 N HN 0.401 nan 8.380 nan 0.000 0.425 201 L N 1.279 122.457 121.223 -0.074 0.000 1.971 201 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 201 L C 2.292 179.124 176.870 -0.062 0.000 1.072 201 L CA 1.323 56.126 54.840 -0.063 0.000 0.758 201 L CB -0.516 41.528 42.059 -0.025 0.000 0.889 201 L HN 0.221 nan 8.230 nan 0.000 0.433 202 I N -0.934 119.620 120.570 -0.026 0.000 2.151 202 I HA -0.403 3.767 4.170 -0.000 0.000 0.243 202 I C 2.615 178.772 176.117 0.067 0.000 1.080 202 I CA 1.746 63.097 61.300 0.084 0.000 1.339 202 I CB -0.465 37.533 38.000 -0.003 0.000 1.039 202 I HN 0.370 nan 8.210 nan 0.000 0.409 203 H N 0.568 119.581 119.070 -0.095 0.000 2.387 203 H HA -0.220 4.336 4.556 -0.000 0.000 0.299 203 H C 2.211 177.482 175.328 -0.095 0.000 1.090 203 H CA 2.025 58.021 56.048 -0.086 0.000 1.332 203 H CB -0.035 29.654 29.762 -0.121 0.000 1.386 203 H HN 0.339 nan 8.280 nan 0.000 0.516 204 Q N 0.046 119.720 119.800 -0.209 0.000 2.083 204 Q HA -0.091 4.249 4.340 -0.000 0.000 0.198 204 Q C 1.740 177.541 176.000 -0.331 0.000 0.969 204 Q CA 1.342 56.980 55.803 -0.275 0.000 0.838 204 Q CB 0.180 28.820 28.738 -0.164 0.000 0.900 204 Q HN 0.472 nan 8.270 nan 0.000 0.436 205 K N -1.240 118.893 120.400 -0.445 0.000 2.262 205 K HA -0.040 4.280 4.320 -0.000 0.000 0.200 205 K C 0.557 176.651 176.600 -0.844 0.000 1.049 205 K CA 0.751 56.568 56.287 -0.785 0.000 0.979 205 K CB 0.502 32.220 32.500 -1.303 0.000 0.773 205 K HN 0.241 nan 8.250 nan 0.000 0.474 206 Y N -0.850 119.402 120.300 -0.081 0.000 2.540 206 Y HA 0.258 4.808 4.550 -0.000 0.000 0.257 206 Y C 0.929 176.788 175.900 -0.067 0.000 1.090 206 Y CA -0.118 57.948 58.100 -0.057 0.000 1.242 206 Y CB 0.950 39.392 38.460 -0.030 0.000 1.325 206 Y HN 0.138 nan 8.280 nan 0.000 0.544 207 G N 1.381 110.157 108.800 -0.040 0.000 2.553 207 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 207 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 207 G C -0.363 174.600 174.900 0.106 0.000 1.277 207 G CA -0.638 44.424 45.100 -0.063 0.000 0.910 207 G HN 0.114 nan 8.290 nan 0.000 0.576 208 K N 0.436 120.917 120.400 0.134 0.000 2.258 208 K HA 0.513 4.833 4.320 -0.000 0.000 0.264 208 K C 0.969 177.630 176.600 0.101 0.000 1.007 208 K CA 0.477 56.849 56.287 0.142 0.000 0.941 208 K CB 0.859 33.422 32.500 0.105 0.000 0.966 208 K HN 0.686 nan 8.250 nan 0.000 0.480 209 I N -1.229 119.401 120.570 0.100 0.000 3.217 209 I HA 0.380 4.550 4.170 -0.000 0.000 0.308 209 I C -0.085 176.070 176.117 0.064 0.000 1.091 209 I CA -0.918 60.433 61.300 0.085 0.000 1.013 209 I CB 1.786 39.860 38.000 0.123 0.000 1.250 209 I HN 0.654 nan 8.210 nan 0.000 0.496 210 N N 0.558 119.285 118.700 0.044 0.000 2.110 210 N HA 0.369 5.109 4.740 -0.000 0.000 0.230 210 N C -0.952 174.563 175.510 0.009 0.000 1.353 210 N CA -0.382 52.683 53.050 0.025 0.000 0.807 210 N CB 0.592 39.087 38.487 0.012 0.000 1.244 210 N HN 0.629 nan 8.380 nan 0.000 0.504 211 M N 1.052 120.660 119.600 0.013 0.000 2.277 211 M HA 0.391 4.871 4.480 -0.000 0.000 0.282 211 M C -2.103 174.194 176.300 -0.006 0.000 1.074 211 M CA -0.727 54.566 55.300 -0.012 0.000 0.954 211 M CB 2.833 35.412 32.600 -0.034 0.000 1.672 211 M HN 0.041 nan 8.290 nan 0.000 0.471 212 L N 4.012 125.216 121.223 -0.031 0.000 2.386 212 L HA 0.841 5.181 4.340 -0.000 0.000 0.271 212 L C -1.555 175.256 176.870 -0.098 0.000 0.993 212 L CA -0.658 54.142 54.840 -0.067 0.000 0.819 212 L CB 2.276 44.291 42.059 -0.072 0.000 1.294 212 L HN 0.511 nan 8.230 nan 0.000 0.414 213 V N 4.486 124.302 119.914 -0.163 0.000 2.483 213 V HA 0.355 4.475 4.120 -0.000 0.000 0.297 213 V C -0.783 175.212 176.094 -0.165 0.000 1.027 213 V CA -0.675 61.543 62.300 -0.137 0.000 0.855 213 V CB 1.437 33.178 31.823 -0.137 0.000 0.995 213 V HN 0.762 nan 8.190 nan 0.000 0.424 214 H N 3.851 122.822 119.070 -0.165 0.000 2.690 214 H HA 0.427 4.983 4.556 -0.000 0.000 0.289 214 H C -0.330 174.943 175.328 -0.091 0.000 1.089 214 H CA 0.058 56.025 56.048 -0.136 0.000 1.299 214 H CB 1.550 31.261 29.762 -0.086 0.000 1.405 214 H HN 0.598 nan 8.280 nan 0.000 0.463 215 S N 6.914 122.502 115.700 -0.187 0.000 2.474 215 S HA 0.293 4.763 4.470 -0.000 0.000 0.224 215 S C -1.124 173.411 174.600 -0.109 0.000 1.209 215 S CA -0.744 57.424 58.200 -0.054 0.000 1.212 215 S CB -1.065 62.122 63.200 -0.022 0.000 1.137 215 S HN 0.621 nan 8.310 nan 0.000 0.446 216 L N 0.162 121.258 121.223 -0.213 0.000 2.436 216 L HA 1.086 5.426 4.340 -0.000 0.000 0.268 216 L C -0.804 176.038 176.870 -0.045 0.000 0.974 216 L CA -0.874 53.868 54.840 -0.163 0.000 0.826 216 L CB 1.620 43.541 42.059 -0.230 0.000 1.291 216 L HN 0.119 nan 8.230 nan 0.000 0.406 217 A N 2.708 125.502 122.820 -0.044 0.000 2.422 217 A HA 0.852 5.172 4.320 -0.000 0.000 0.302 217 A C -1.272 176.244 177.584 -0.114 0.000 1.041 217 A CA -0.433 51.587 52.037 -0.029 0.000 0.708 217 A CB 1.494 20.509 19.000 0.026 0.000 1.257 217 A HN 0.907 nan 8.150 nan 0.000 0.414 218 N N 0.236 118.856 118.700 -0.133 0.000 2.537 218 N HA 0.581 5.321 4.740 -0.000 0.000 0.281 218 N C -1.113 174.301 175.510 -0.159 0.000 1.097 218 N CA 0.174 53.115 53.050 -0.181 0.000 0.964 218 N CB 1.692 40.017 38.487 -0.271 0.000 1.588 218 N HN 1.039 nan 8.380 nan 0.000 0.511 219 A N 2.883 125.606 122.820 -0.163 0.000 2.330 219 A HA 0.409 4.729 4.320 -0.000 0.000 0.313 219 A C 0.562 178.075 177.584 -0.119 0.000 1.124 219 A CA -0.606 51.346 52.037 -0.142 0.000 0.774 219 A CB 1.081 19.980 19.000 -0.168 0.000 1.198 219 A HN 0.796 nan 8.150 nan 0.000 0.465 220 K N 0.707 121.056 120.400 -0.085 0.000 2.362 220 K HA -0.063 4.257 4.320 -0.000 0.000 0.200 220 K C 0.168 176.740 176.600 -0.047 0.000 1.046 220 K CA 1.325 57.577 56.287 -0.058 0.000 0.952 220 K CB 0.199 32.680 32.500 -0.032 0.000 0.753 220 K HN 0.786 nan 8.250 nan 0.000 0.466 221 E N 0.291 120.459 120.200 -0.054 0.000 2.869 221 E HA 0.002 4.351 4.350 -0.000 0.000 0.207 221 E C 0.477 177.034 176.600 -0.071 0.000 0.986 221 E CA -0.097 56.277 56.400 -0.043 0.000 1.131 221 E CB 0.999 30.689 29.700 -0.018 0.000 1.098 221 E HN -0.047 nan 8.360 nan 0.000 0.459 222 V N 1.030 120.878 119.914 -0.110 0.000 2.982 222 V HA -0.227 3.893 4.120 -0.000 0.000 0.265 222 V C 1.291 177.295 176.094 -0.149 0.000 1.122 222 V CA 1.821 64.017 62.300 -0.174 0.000 1.143 222 V CB -0.142 31.550 31.823 -0.217 0.000 0.726 222 V HN 0.369 nan 8.190 nan 0.000 0.507 223 Q N -0.271 119.479 119.800 -0.084 0.000 2.219 223 Q HA 0.211 4.551 4.340 -0.000 0.000 0.209 223 Q C 0.060 176.044 176.000 -0.025 0.000 0.854 223 Q CA 0.010 55.782 55.803 -0.050 0.000 0.960 223 Q CB 0.603 29.327 28.738 -0.024 0.000 1.116 223 Q HN 0.637 nan 8.270 nan 0.000 0.500 224 K N 0.840 121.223 120.400 -0.029 0.000 2.166 224 K HA 0.327 4.647 4.320 -0.000 0.000 0.245 224 K C -0.679 175.918 176.600 -0.005 0.000 0.967 224 K CA -0.979 55.303 56.287 -0.009 0.000 0.863 224 K CB 1.132 33.629 32.500 -0.004 0.000 1.107 224 K HN -0.179 nan 8.250 nan 0.000 0.436 225 D N 1.402 121.808 120.400 0.010 0.000 2.449 225 D HA -0.080 4.560 4.640 -0.000 0.000 0.236 225 D C 1.121 177.434 176.300 0.022 0.000 1.149 225 D CA -0.132 53.880 54.000 0.019 0.000 0.878 225 D CB 0.638 41.450 40.800 0.021 0.000 1.198 225 D HN 0.318 nan 8.370 nan 0.000 0.446 226 L N 2.601 123.846 121.223 0.036 0.000 2.051 226 L HA -0.214 4.126 4.340 -0.000 0.000 0.214 226 L C 1.942 178.829 176.870 0.027 0.000 1.076 226 L CA 1.556 56.430 54.840 0.056 0.000 0.758 226 L CB -0.667 41.435 42.059 0.073 0.000 0.890 226 L HN 0.440 nan 8.230 nan 0.000 0.433 227 L N -0.594 120.638 121.223 0.016 0.000 2.191 227 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 227 L C 1.796 178.664 176.870 -0.005 0.000 1.103 227 L CA 1.726 56.565 54.840 -0.001 0.000 0.769 227 L CB -0.870 41.190 42.059 0.003 0.000 0.908 227 L HN 0.483 nan 8.230 nan 0.000 0.438 228 N N -1.972 116.730 118.700 0.004 0.000 2.230 228 N HA 0.059 4.798 4.740 -0.000 0.000 0.202 228 N C -0.238 175.275 175.510 0.004 0.000 1.119 228 N CA -0.124 52.927 53.050 0.001 0.000 0.851 228 N CB 0.392 38.882 38.487 0.004 0.000 0.990 228 N HN 0.198 nan 8.380 nan 0.000 0.497 229 T N 1.011 115.572 114.554 0.012 0.000 2.869 229 T HA 0.135 4.485 4.350 -0.000 0.000 0.295 229 T C 0.687 175.397 174.700 0.017 0.000 0.987 229 T CA -0.452 61.665 62.100 0.028 0.000 1.109 229 T CB 1.287 70.199 68.868 0.073 0.000 0.932 229 T HN 0.123 nan 8.240 nan 0.000 0.518 230 S N 2.961 118.675 115.700 0.024 0.000 2.632 230 S HA 0.288 4.758 4.470 -0.000 0.000 0.267 230 S C 1.381 176.001 174.600 0.034 0.000 1.276 230 S CA -0.897 57.312 58.200 0.014 0.000 0.998 230 S CB 1.082 64.291 63.200 0.014 0.000 0.953 230 S HN 0.777 nan 8.310 nan 0.000 0.547 231 R N 1.100 121.606 120.500 0.009 0.000 2.091 231 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 231 R C 2.285 178.629 176.300 0.073 0.000 1.136 231 R CA 1.751 57.865 56.100 0.023 0.000 0.959 231 R CB -0.393 29.904 30.300 -0.004 0.000 0.856 231 R HN 0.833 nan 8.270 nan 0.000 0.437 232 K N -0.587 119.840 120.400 0.045 0.000 2.057 232 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 232 K C 1.886 178.514 176.600 0.047 0.000 1.049 232 K CA 1.705 58.016 56.287 0.039 0.000 0.931 232 K CB -0.313 32.201 32.500 0.023 0.000 0.714 232 K HN 0.370 nan 8.250 nan 0.000 0.440 233 G N 0.013 108.845 108.800 0.054 0.000 2.414 233 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.215 233 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.215 233 G C 1.413 176.353 174.900 0.067 0.000 1.188 233 G CA 0.809 45.935 45.100 0.043 0.000 0.783 233 G HN 0.426 nan 8.290 nan 0.000 0.537 234 Y N 1.135 121.417 120.300 -0.029 0.000 2.069 234 Y HA -0.201 4.349 4.550 -0.000 0.000 0.278 234 Y C 2.618 178.506 175.900 -0.020 0.000 1.175 234 Y CA 1.799 59.884 58.100 -0.025 0.000 1.134 234 Y CB -0.144 38.306 38.460 -0.017 0.000 0.965 234 Y HN 0.102 nan 8.280 nan 0.000 0.498 235 L N -0.492 120.812 121.223 0.136 0.000 2.217 235 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 235 L C 1.961 178.818 176.870 -0.021 0.000 1.107 235 L CA 1.384 56.254 54.840 0.050 0.000 0.783 235 L CB -0.514 41.595 42.059 0.084 0.000 0.919 235 L HN 0.251 nan 8.230 nan 0.000 0.442 236 D N 0.337 120.724 120.400 -0.021 0.000 2.117 236 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 236 D C 2.238 178.493 176.300 -0.074 0.000 0.982 236 D CA 1.247 55.220 54.000 -0.044 0.000 0.828 236 D CB 0.210 40.987 40.800 -0.039 0.000 0.967 236 D HN 0.219 nan 8.370 nan 0.000 0.464 237 A N 0.395 123.153 122.820 -0.103 0.000 1.883 237 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 237 A C 2.148 179.654 177.584 -0.131 0.000 1.186 237 A CA 1.014 52.966 52.037 -0.142 0.000 0.624 237 A CB -0.794 18.084 19.000 -0.203 0.000 0.822 237 A HN 0.348 nan 8.150 nan 0.000 0.444 238 L N -0.407 120.718 121.223 -0.162 0.000 2.156 238 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 238 L C 2.760 179.634 176.870 0.007 0.000 1.095 238 L CA 2.066 56.841 54.840 -0.109 0.000 0.770 238 L CB -1.191 40.783 42.059 -0.142 0.000 0.914 238 L HN 0.532 nan 8.230 nan 0.000 0.439 239 S N -0.372 115.331 115.700 0.004 0.000 2.357 239 S HA -0.142 4.328 4.470 -0.000 0.000 0.221 239 S C 1.950 176.603 174.600 0.089 0.000 1.031 239 S CA 1.137 59.373 58.200 0.059 0.000 0.982 239 S CB 0.211 63.407 63.200 -0.007 0.000 0.853 239 S HN 0.375 nan 8.310 nan 0.000 0.458 240 K N 0.368 120.776 120.400 0.013 0.000 2.137 240 K HA 0.162 4.482 4.320 -0.000 0.000 0.202 240 K C 2.059 178.691 176.600 0.054 0.000 1.052 240 K CA 1.321 57.607 56.287 -0.002 0.000 0.961 240 K CB -0.036 32.413 32.500 -0.085 0.000 0.741 240 K HN 0.247 nan 8.250 nan 0.000 0.452 241 S N -0.271 115.454 115.700 0.042 0.000 2.503 241 S HA 0.118 4.587 4.470 -0.000 0.000 0.215 241 S C 1.465 176.123 174.600 0.095 0.000 1.003 241 S CA 0.133 58.384 58.200 0.084 0.000 0.910 241 S CB 0.563 63.773 63.200 0.016 0.000 0.790 241 S HN 0.072 nan 8.310 nan 0.000 0.514 242 S N -0.252 115.489 115.700 0.068 0.000 3.148 242 S HA 0.224 4.694 4.470 -0.000 0.000 0.246 242 S C 1.324 175.955 174.600 0.051 0.000 1.041 242 S CA -0.314 57.901 58.200 0.025 0.000 0.813 242 S CB -0.531 62.678 63.200 0.016 0.000 0.813 242 S HN 0.478 nan 8.310 nan 0.000 0.546 243 Y N 3.802 124.116 120.300 0.022 0.000 2.293 243 Y HA -0.151 4.399 4.550 -0.000 0.000 0.291 243 Y C 2.539 178.496 175.900 0.095 0.000 1.137 243 Y CA 1.532 59.660 58.100 0.046 0.000 1.202 243 Y CB -0.489 37.996 38.460 0.042 0.000 0.990 243 Y HN 0.384 nan 8.280 nan 0.000 0.537 244 S N 0.138 115.920 115.700 0.138 0.000 2.387 244 S HA -0.289 4.181 4.470 -0.000 0.000 0.230 244 S C 1.990 176.673 174.600 0.138 0.000 1.035 244 S CA 1.499 59.802 58.200 0.172 0.000 1.014 244 S CB -1.266 62.094 63.200 0.267 0.000 0.836 244 S HN 0.502 nan 8.310 nan 0.000 0.466 245 L N 1.652 122.908 121.223 0.055 0.000 2.012 245 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 245 L C 2.297 179.099 176.870 -0.113 0.000 1.073 245 L CA 1.677 56.452 54.840 -0.107 0.000 0.748 245 L CB -0.635 41.150 42.059 -0.456 0.000 0.891 245 L HN 0.381 nan 8.230 nan 0.000 0.431 246 I N -1.252 119.172 120.570 -0.244 0.000 2.179 246 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 246 I C 2.703 178.678 176.117 -0.235 0.000 1.088 246 I CA 1.551 62.694 61.300 -0.261 0.000 1.357 246 I CB -0.658 37.116 38.000 -0.376 0.000 1.051 246 I HN 0.366 nan 8.210 nan 0.000 0.409 247 S N 0.991 116.468 115.700 -0.372 0.000 2.359 247 S HA -0.243 4.227 4.470 -0.000 0.000 0.223 247 S C 2.088 176.821 174.600 0.222 0.000 1.039 247 S CA 1.804 59.972 58.200 -0.053 0.000 1.042 247 S CB -0.497 62.742 63.200 0.064 0.000 0.915 247 S HN 0.336 nan 8.310 nan 0.000 0.439 248 L N 1.449 122.820 121.223 0.246 0.000 2.051 248 L HA -0.158 4.182 4.340 -0.000 0.000 0.214 248 L C 2.530 179.564 176.870 0.273 0.000 1.076 248 L CA 2.155 57.192 54.840 0.329 0.000 0.758 248 L CB -1.046 41.133 42.059 0.201 0.000 0.890 248 L HN 0.504 nan 8.230 nan 0.000 0.433 249 C N -0.676 118.691 119.300 0.113 0.000 2.429 249 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 249 C C 2.784 177.797 174.990 0.038 0.000 1.262 249 C CA 1.077 60.134 59.018 0.065 0.000 1.733 249 C CB -0.900 26.844 27.740 0.007 0.000 2.010 249 C HN 0.572 nan 8.230 nan 0.000 0.483 250 K N -0.342 120.040 120.400 -0.031 0.000 2.032 250 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 250 K C 1.703 178.161 176.600 -0.238 0.000 1.048 250 K CA 1.907 58.076 56.287 -0.197 0.000 0.927 250 K CB -0.267 32.012 32.500 -0.368 0.000 0.712 250 K HN 0.587 nan 8.250 nan 0.000 0.441 251 Y N -1.199 119.168 120.300 0.112 0.000 2.490 251 Y HA 0.024 4.574 4.550 -0.000 0.000 0.285 251 Y C 1.669 177.548 175.900 -0.035 0.000 1.117 251 Y CA 0.558 58.689 58.100 0.052 0.000 1.262 251 Y CB 0.077 38.593 38.460 0.094 0.000 1.043 251 Y HN 0.012 nan 8.280 nan 0.000 0.553 252 F N -2.260 117.740 119.950 0.082 0.000 2.619 252 F HA -0.029 4.498 4.527 -0.000 0.000 0.293 252 F C 2.270 178.023 175.800 -0.077 0.000 1.119 252 F CA 0.327 58.337 58.000 0.017 0.000 1.445 252 F CB -0.266 38.767 39.000 0.056 0.000 1.119 252 F HN -0.163 nan 8.300 nan 0.000 0.573 253 V N 1.154 121.070 119.914 0.003 0.000 2.380 253 V HA -0.358 3.762 4.120 -0.000 0.000 0.251 253 V C 1.560 177.502 176.094 -0.252 0.000 1.063 253 V CA 2.712 64.882 62.300 -0.217 0.000 1.055 253 V CB -0.534 30.989 31.823 -0.500 0.000 0.657 253 V HN 0.363 nan 8.190 nan 0.000 0.455 254 N N 1.058 119.632 118.700 -0.210 0.000 2.289 254 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 254 N C 1.312 176.698 175.510 -0.206 0.000 1.016 254 N CA 1.892 54.822 53.050 -0.200 0.000 0.872 254 N CB -0.455 37.921 38.487 -0.184 0.000 0.973 254 N HN 0.815 nan 8.380 nan 0.000 0.433 255 I N -3.104 117.352 120.570 -0.190 0.000 3.874 255 I HA 0.346 4.516 4.170 -0.000 0.000 0.331 255 I C -0.381 175.729 176.117 -0.012 0.000 1.489 255 I CA -0.183 61.025 61.300 -0.153 0.000 1.187 255 I CB -0.067 37.816 38.000 -0.196 0.000 1.150 255 I HN -0.124 nan 8.210 nan 0.000 0.412 256 M N 1.438 121.025 119.600 -0.021 0.000 2.456 256 M HA 0.507 4.987 4.480 -0.000 0.000 0.324 256 M C -0.328 175.975 176.300 0.006 0.000 1.124 256 M CA -0.645 54.664 55.300 0.015 0.000 0.959 256 M CB 2.333 34.944 32.600 0.019 0.000 1.692 256 M HN 0.047 nan 8.290 nan 0.000 0.444 257 K N 1.542 121.955 120.400 0.023 0.000 2.219 257 K HA 0.375 4.695 4.320 -0.000 0.000 0.258 257 K C -2.540 174.073 176.600 0.023 0.000 1.008 257 K CA -1.498 54.802 56.287 0.023 0.000 0.928 257 K CB -0.255 32.260 32.500 0.024 0.000 0.983 257 K HN 0.240 nan 8.250 nan 0.000 0.484 258 P HA 0.037 nan 4.420 nan 0.000 0.274 258 P C -0.829 176.485 177.300 0.023 0.000 1.237 258 P CA -0.069 63.054 63.100 0.039 0.000 0.793 258 P CB 0.512 32.237 31.700 0.042 0.000 0.977 259 Q N -2.384 117.430 119.800 0.022 0.000 2.460 259 Q HA -0.151 4.189 4.340 -0.000 0.000 0.248 259 Q C -0.040 175.958 176.000 -0.002 0.000 0.847 259 Q CA 0.448 56.255 55.803 0.006 0.000 1.214 259 Q CB -2.382 26.356 28.738 -0.000 0.000 1.523 259 Q HN 0.393 nan 8.270 nan 0.000 0.602 260 S N -0.138 115.566 115.700 0.006 0.000 2.596 260 S HA 0.439 4.909 4.470 -0.000 0.000 0.260 260 S C 0.091 174.684 174.600 -0.012 0.000 1.336 260 S CA 0.015 58.214 58.200 -0.001 0.000 0.993 260 S CB 1.596 64.801 63.200 0.009 0.000 0.923 260 S HN 0.342 nan 8.310 nan 0.000 0.567 261 S N 0.257 115.944 115.700 -0.022 0.000 2.540 261 S HA 0.710 5.180 4.470 -0.000 0.000 0.275 261 S C -1.328 173.250 174.600 -0.037 0.000 1.123 261 S CA -0.733 57.444 58.200 -0.038 0.000 0.907 261 S CB 0.369 63.530 63.200 -0.066 0.000 1.081 261 S HN 0.527 nan 8.310 nan 0.000 0.476 262 I N 4.620 125.166 120.570 -0.039 0.000 2.689 262 I HA 0.657 4.827 4.170 -0.000 0.000 0.299 262 I C -0.624 175.464 176.117 -0.047 0.000 1.059 262 I CA -1.022 60.254 61.300 -0.040 0.000 1.055 262 I CB 2.040 40.022 38.000 -0.030 0.000 1.243 262 I HN 0.733 nan 8.210 nan 0.000 0.425 263 I N 1.079 121.621 120.570 -0.047 0.000 2.994 263 I HA 0.817 4.987 4.170 -0.000 0.000 0.306 263 I C -0.567 175.533 176.117 -0.028 0.000 1.195 263 I CA -0.433 60.839 61.300 -0.047 0.000 1.001 263 I CB 2.403 40.373 38.000 -0.050 0.000 1.244 263 I HN 0.610 nan 8.210 nan 0.000 0.437 264 S N 3.891 119.567 115.700 -0.040 0.000 2.704 264 S HA 0.765 5.235 4.470 -0.000 0.000 0.296 264 S C -1.067 173.518 174.600 -0.026 0.000 1.138 264 S CA -0.911 57.288 58.200 -0.002 0.000 0.875 264 S CB 1.919 65.047 63.200 -0.121 0.000 1.151 264 S HN 0.579 nan 8.310 nan 0.000 0.500 265 L N 1.388 122.621 121.223 0.017 0.000 2.317 265 L HA 0.737 5.077 4.340 -0.000 0.000 0.281 265 L C 0.388 177.253 176.870 -0.007 0.000 1.024 265 L CA -0.051 54.758 54.840 -0.051 0.000 0.810 265 L CB 1.234 43.251 42.059 -0.070 0.000 1.240 265 L HN 1.038 nan 8.230 nan 0.000 0.427 266 T N 1.914 116.442 114.554 -0.043 0.000 2.864 266 T HA 0.645 4.995 4.350 -0.000 0.000 0.289 266 T C -1.736 173.009 174.700 0.075 0.000 1.082 266 T CA -0.292 61.816 62.100 0.013 0.000 1.009 266 T CB 1.696 70.534 68.868 -0.049 0.000 1.234 266 T HN 0.386 nan 8.240 nan 0.000 0.526 267 Y N 0.531 120.799 120.300 -0.054 0.000 2.524 267 Y HA 0.444 4.994 4.550 -0.000 0.000 0.347 267 Y C 0.641 176.515 175.900 -0.043 0.000 1.005 267 Y CA -1.039 57.015 58.100 -0.076 0.000 1.025 267 Y CB 1.567 39.942 38.460 -0.141 0.000 1.275 267 Y HN 0.904 nan 8.280 nan 0.000 0.460 268 H N 3.577 122.181 119.070 -0.778 0.000 2.560 268 H HA 0.049 4.605 4.556 -0.000 0.000 0.283 268 H C 1.575 176.589 175.328 -0.523 0.000 1.028 268 H CA 1.383 57.148 56.048 -0.471 0.000 1.221 268 H CB 0.039 29.659 29.762 -0.237 0.000 1.363 268 H HN 0.712 nan 8.280 nan 0.000 0.594 269 A N -0.410 121.899 122.820 -0.851 0.000 2.178 269 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 269 A C 2.484 179.938 177.584 -0.216 0.000 1.157 269 A CA 1.286 53.039 52.037 -0.474 0.000 0.689 269 A CB -0.611 18.146 19.000 -0.405 0.000 0.787 269 A HN 0.601 nan 8.150 nan 0.000 0.465 270 S N -1.231 114.358 115.700 -0.186 0.000 2.428 270 S HA -0.099 4.371 4.470 -0.000 0.000 0.230 270 S C 1.655 176.189 174.600 -0.109 0.000 1.014 270 S CA 1.058 59.212 58.200 -0.076 0.000 0.957 270 S CB -0.096 63.086 63.200 -0.030 0.000 0.784 270 S HN 0.551 nan 8.310 nan 0.000 0.499 271 Q N 0.403 120.066 119.800 -0.228 0.000 2.402 271 Q HA 0.411 4.751 4.340 -0.000 0.000 0.231 271 Q C -0.081 175.764 176.000 -0.258 0.000 0.888 271 Q CA 0.682 56.359 55.803 -0.211 0.000 0.938 271 Q CB 0.406 29.039 28.738 -0.175 0.000 1.086 271 Q HN 0.435 nan 8.270 nan 0.000 0.543 272 K N 0.438 120.610 120.400 -0.380 0.000 2.527 272 K HA 0.381 4.701 4.320 -0.000 0.000 0.260 272 K C -0.832 175.662 176.600 -0.176 0.000 0.937 272 K CA -0.760 55.377 56.287 -0.249 0.000 0.826 272 K CB 2.943 35.280 32.500 -0.271 0.000 1.359 272 K HN -0.230 nan 8.250 nan 0.000 0.434 273 V N 2.046 121.919 119.914 -0.068 0.000 2.485 273 V HA 0.077 4.197 4.120 -0.000 0.000 0.287 273 V C 0.133 176.233 176.094 0.010 0.000 1.022 273 V CA -0.357 61.935 62.300 -0.014 0.000 1.067 273 V CB 0.682 32.515 31.823 0.017 0.000 0.967 273 V HN 0.368 nan 8.190 nan 0.000 0.479 274 V N 8.140 128.085 119.914 0.051 0.000 2.266 274 V HA 0.293 4.413 4.120 -0.000 0.000 0.271 274 V C -2.189 174.031 176.094 0.210 0.000 1.032 274 V CA -1.660 60.727 62.300 0.146 0.000 0.806 274 V CB 1.321 33.274 31.823 0.217 0.000 1.052 274 V HN 0.791 nan 8.190 nan 0.000 0.449 275 P HA 0.380 nan 4.420 nan 0.000 0.267 275 P C 1.013 178.471 177.300 0.264 0.000 1.205 275 P CA 0.997 64.202 63.100 0.175 0.000 0.765 275 P CB 0.954 32.734 31.700 0.133 0.000 0.828 276 G N 2.243 111.161 108.800 0.196 0.000 2.481 276 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.200 276 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.200 276 G C -0.189 174.656 174.900 -0.093 0.000 1.012 276 G CA -0.564 44.650 45.100 0.190 0.000 0.676 276 G HN 0.490 nan 8.290 nan 0.000 0.488 277 Y N 3.616 123.750 120.300 -0.275 0.000 2.667 277 Y HA 0.543 5.093 4.550 -0.000 0.000 0.340 277 Y C 1.179 176.987 175.900 -0.154 0.000 1.303 277 Y CA 0.137 58.007 58.100 -0.383 0.000 1.769 277 Y CB -0.229 38.113 38.460 -0.197 0.000 1.804 277 Y HN 0.395 nan 8.280 nan 0.000 0.451 278 G N 0.235 108.918 108.800 -0.194 0.000 2.641 278 G HA2 0.436 4.396 3.960 -0.000 0.000 0.239 278 G HA3 0.436 4.396 3.960 -0.000 0.000 0.239 278 G C 0.846 175.644 174.900 -0.169 0.000 1.402 278 G CA -0.393 44.639 45.100 -0.113 0.000 1.046 278 G HN 0.909 nan 8.290 nan 0.000 0.565 279 G N -2.225 106.527 108.800 -0.080 0.000 2.189 279 G HA2 0.204 4.164 3.960 -0.000 0.000 0.267 279 G HA3 0.204 4.164 3.960 -0.000 0.000 0.267 279 G C 1.509 176.380 174.900 -0.048 0.000 0.975 279 G CA 1.287 46.346 45.100 -0.068 0.000 0.644 279 G HN 2.552 nan 8.290 nan 0.000 0.537 280 G N -1.475 107.303 108.800 -0.037 0.000 2.141 280 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.231 280 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.231 280 G C 1.143 175.944 174.900 -0.166 0.000 0.984 280 G CA 0.986 46.044 45.100 -0.069 0.000 0.660 280 G HN 0.637 nan 8.290 nan 0.000 0.525 281 M N 1.628 121.097 119.600 -0.218 0.000 2.159 281 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 281 M C 2.853 179.177 176.300 0.040 0.000 1.063 281 M CA 2.365 57.502 55.300 -0.270 0.000 1.110 281 M CB -1.316 30.777 32.600 -0.846 0.000 1.374 281 M HN 0.774 nan 8.290 nan 0.000 0.411 282 S N -0.443 115.346 115.700 0.149 0.000 2.368 282 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 282 S C 2.011 176.673 174.600 0.104 0.000 1.030 282 S CA 1.644 59.995 58.200 0.251 0.000 0.999 282 S CB -0.685 62.646 63.200 0.219 0.000 0.844 282 S HN 0.447 nan 8.310 nan 0.000 0.459 283 S N 2.708 118.431 115.700 0.037 0.000 2.383 283 S HA 0.139 4.609 4.470 -0.000 0.000 0.227 283 S C 2.312 176.876 174.600 -0.061 0.000 1.026 283 S CA 0.898 59.095 58.200 -0.005 0.000 0.981 283 S CB -0.873 62.294 63.200 -0.054 0.000 0.818 283 S HN 0.785 nan 8.310 nan 0.000 0.472 284 A N 2.610 125.374 122.820 -0.092 0.000 1.858 284 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 284 A C 2.099 179.682 177.584 -0.002 0.000 1.190 284 A CA 1.341 53.336 52.037 -0.071 0.000 0.617 284 A CB -0.398 18.558 19.000 -0.074 0.000 0.827 284 A HN 0.247 nan 8.150 nan 0.000 0.443 285 K N 0.096 120.529 120.400 0.055 0.000 2.148 285 K HA 0.020 4.340 4.320 -0.000 0.000 0.204 285 K C 2.204 178.820 176.600 0.026 0.000 1.050 285 K CA 1.250 57.575 56.287 0.064 0.000 0.942 285 K CB -1.020 31.560 32.500 0.133 0.000 0.724 285 K HN 0.462 nan 8.250 nan 0.000 0.446 286 A N 1.684 124.519 122.820 0.026 0.000 1.865 286 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 286 A C 2.458 180.047 177.584 0.008 0.000 1.191 286 A CA 2.437 54.482 52.037 0.015 0.000 0.623 286 A CB -0.747 18.266 19.000 0.022 0.000 0.826 286 A HN 0.307 nan 8.150 nan 0.000 0.444 287 A N -0.808 122.015 122.820 0.005 0.000 1.898 287 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 287 A C 2.184 179.763 177.584 -0.009 0.000 1.181 287 A CA 1.527 53.567 52.037 0.004 0.000 0.620 287 A CB -0.641 18.361 19.000 0.005 0.000 0.819 287 A HN 0.645 nan 8.150 nan 0.000 0.442 288 L N -0.054 121.156 121.223 -0.022 0.000 2.012 288 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 288 L C 2.355 179.196 176.870 -0.048 0.000 1.073 288 L CA 2.421 57.228 54.840 -0.054 0.000 0.748 288 L CB -0.359 41.660 42.059 -0.066 0.000 0.891 288 L HN 0.518 nan 8.230 nan 0.000 0.431 289 E N -1.348 118.835 120.200 -0.028 0.000 2.072 289 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 289 E C 2.269 178.861 176.600 -0.013 0.000 0.985 289 E CA 1.265 57.651 56.400 -0.023 0.000 0.801 289 E CB -0.164 29.529 29.700 -0.010 0.000 0.750 289 E HN 0.510 nan 8.360 nan 0.000 0.452 290 S N 0.673 116.370 115.700 -0.006 0.000 2.368 290 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 290 S C 1.480 176.079 174.600 -0.002 0.000 1.030 290 S CA 1.397 59.596 58.200 -0.001 0.000 0.999 290 S CB -0.176 63.027 63.200 0.006 0.000 0.844 290 S HN 0.159 nan 8.310 nan 0.000 0.459 291 D N 0.609 121.006 120.400 -0.005 0.000 2.178 291 D HA -0.030 4.610 4.640 -0.000 0.000 0.202 291 D C 1.989 178.284 176.300 -0.010 0.000 0.974 291 D CA 1.158 55.157 54.000 -0.002 0.000 0.841 291 D CB -0.820 39.972 40.800 -0.013 0.000 0.953 291 D HN 0.380 nan 8.370 nan 0.000 0.478 292 T N 0.703 115.241 114.554 -0.026 0.000 2.720 292 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 292 T C 1.997 176.694 174.700 -0.005 0.000 1.037 292 T CA 0.902 62.986 62.100 -0.026 0.000 1.144 292 T CB 0.065 68.909 68.868 -0.040 0.000 0.864 292 T HN 0.156 nan 8.240 nan 0.000 0.444 293 R N 0.167 120.665 120.500 -0.003 0.000 2.073 293 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 293 R C 2.512 178.817 176.300 0.008 0.000 1.134 293 R CA 1.138 57.240 56.100 0.002 0.000 0.952 293 R CB -0.643 29.652 30.300 -0.007 0.000 0.850 293 R HN 0.249 nan 8.270 nan 0.000 0.433 294 V N 1.505 121.420 119.914 0.003 0.000 2.358 294 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 294 V C 2.309 178.423 176.094 0.034 0.000 1.047 294 V CA 1.552 63.849 62.300 -0.005 0.000 1.035 294 V CB -0.403 31.429 31.823 0.015 0.000 0.658 294 V HN 0.287 nan 8.190 nan 0.000 0.452 295 L N 0.202 121.465 121.223 0.066 0.000 2.131 295 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 295 L C 2.722 179.642 176.870 0.083 0.000 1.092 295 L CA 1.416 56.316 54.840 0.100 0.000 0.759 295 L CB -0.804 41.288 42.059 0.055 0.000 0.903 295 L HN 0.369 nan 8.230 nan 0.000 0.435 296 A N -0.516 122.336 122.820 0.052 0.000 1.940 296 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 296 A C 2.176 179.792 177.584 0.055 0.000 1.176 296 A CA 1.716 53.781 52.037 0.045 0.000 0.631 296 A CB -0.780 18.241 19.000 0.034 0.000 0.814 296 A HN 0.500 nan 8.150 nan 0.000 0.446 297 Y N -0.017 120.236 120.300 -0.078 0.000 2.133 297 Y HA -0.206 4.344 4.550 -0.000 0.000 0.287 297 Y C 2.558 178.414 175.900 -0.073 0.000 1.134 297 Y CA 2.137 60.166 58.100 -0.119 0.000 1.133 297 Y CB -0.500 37.827 38.460 -0.222 0.000 0.987 297 Y HN 0.443 nan 8.280 nan 0.000 0.502 298 H N 0.370 119.398 119.070 -0.069 0.000 2.267 298 H HA -0.160 4.396 4.556 -0.000 0.000 0.297 298 H C 2.422 177.680 175.328 -0.117 0.000 1.080 298 H CA 2.185 58.143 56.048 -0.149 0.000 1.278 298 H CB -0.804 28.979 29.762 0.034 0.000 1.365 298 H HN 0.384 nan 8.280 nan 0.000 0.489 299 L N -0.193 121.123 121.223 0.155 0.000 2.131 299 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 299 L C 2.728 179.654 176.870 0.093 0.000 1.092 299 L CA 0.941 55.911 54.840 0.217 0.000 0.759 299 L CB -0.654 41.512 42.059 0.179 0.000 0.903 299 L HN 0.295 nan 8.230 nan 0.000 0.435 300 G N -0.339 108.455 108.800 -0.010 0.000 2.434 300 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.214 300 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.214 300 G C 1.726 176.561 174.900 -0.108 0.000 1.202 300 G CA 0.146 45.219 45.100 -0.045 0.000 0.788 300 G HN 0.104 nan 8.290 nan 0.000 0.539 301 R N 0.647 121.011 120.500 -0.227 0.000 2.081 301 R HA -0.010 4.330 4.340 -0.000 0.000 0.235 301 R C 2.290 178.440 176.300 -0.250 0.000 1.131 301 R CA 1.430 57.374 56.100 -0.261 0.000 0.960 301 R CB -1.041 28.996 30.300 -0.439 0.000 0.856 301 R HN 0.501 nan 8.270 nan 0.000 0.436 302 N N -0.985 117.517 118.700 -0.328 0.000 2.290 302 N HA -0.084 4.656 4.740 -0.000 0.000 0.179 302 N C 0.424 175.499 175.510 -0.725 0.000 1.016 302 N CA 0.793 53.496 53.050 -0.578 0.000 0.871 302 N CB 0.154 38.158 38.487 -0.805 0.000 0.987 302 N HN 0.228 nan 8.380 nan 0.000 0.431 303 Y N -0.676 119.597 120.300 -0.046 0.000 2.626 303 Y HA 0.275 4.825 4.550 -0.000 0.000 0.248 303 Y C 0.021 175.904 175.900 -0.029 0.000 1.147 303 Y CA -0.801 57.281 58.100 -0.031 0.000 1.219 303 Y CB -0.129 38.318 38.460 -0.022 0.000 1.279 303 Y HN -0.106 nan 8.280 nan 0.000 0.541 304 N N 1.715 120.449 118.700 0.058 0.000 2.714 304 N HA -0.229 4.511 4.740 -0.000 0.000 0.252 304 N C -1.112 174.432 175.510 0.055 0.000 1.014 304 N CA 0.505 53.575 53.050 0.034 0.000 0.735 304 N CB -1.196 37.301 38.487 0.018 0.000 0.924 304 N HN 0.513 nan 8.380 nan 0.000 0.540 305 I N 0.603 121.221 120.570 0.081 0.000 2.530 305 I HA 0.375 4.545 4.170 -0.000 0.000 0.297 305 I C 0.767 176.903 176.117 0.032 0.000 1.011 305 I CA -0.879 60.456 61.300 0.058 0.000 1.107 305 I CB 1.643 39.688 38.000 0.076 0.000 1.285 305 I HN 0.052 nan 8.210 nan 0.000 0.436 306 R N 5.372 125.875 120.500 0.005 0.000 2.643 306 R HA 0.756 5.096 4.340 -0.000 0.000 0.272 306 R C -0.906 175.386 176.300 -0.013 0.000 0.995 306 R CA -0.861 55.233 56.100 -0.009 0.000 1.032 306 R CB 2.410 32.690 30.300 -0.033 0.000 1.126 306 R HN 0.542 nan 8.270 nan 0.000 0.505 307 I N 1.223 121.785 120.570 -0.015 0.000 2.649 307 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 307 I C -1.628 174.473 176.117 -0.027 0.000 1.222 307 I CA -0.510 60.777 61.300 -0.022 0.000 1.046 307 I CB 1.706 39.699 38.000 -0.011 0.000 1.272 307 I HN 0.646 nan 8.210 nan 0.000 0.425 308 N N 3.516 122.192 118.700 -0.038 0.000 2.697 308 N HA 0.491 5.231 4.740 -0.000 0.000 0.272 308 N C -1.490 173.989 175.510 -0.050 0.000 1.381 308 N CA -0.536 52.492 53.050 -0.037 0.000 0.797 308 N CB 2.404 40.871 38.487 -0.032 0.000 1.523 308 N HN 0.488 nan 8.380 nan 0.000 0.518 309 T N 0.327 114.848 114.554 -0.055 0.000 2.916 309 T HA 0.600 4.950 4.350 -0.000 0.000 0.298 309 T C -1.030 173.611 174.700 -0.098 0.000 1.031 309 T CA -0.491 61.562 62.100 -0.077 0.000 0.993 309 T CB 0.593 69.411 68.868 -0.084 0.000 1.045 309 T HN 0.279 nan 8.240 nan 0.000 0.454 310 I N 3.570 124.068 120.570 -0.119 0.000 2.312 310 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 310 I C 0.565 176.549 176.117 -0.222 0.000 1.008 310 I CA -0.454 60.753 61.300 -0.155 0.000 1.226 310 I CB 1.692 39.605 38.000 -0.145 0.000 1.371 310 I HN 0.483 nan 8.210 nan 0.000 0.468 311 S N 6.105 121.605 115.700 -0.333 0.000 2.485 311 S HA 0.552 5.022 4.470 -0.000 0.000 0.312 311 S C 0.140 174.590 174.600 -0.250 0.000 1.102 311 S CA -0.630 57.315 58.200 -0.425 0.000 1.066 311 S CB -0.129 62.422 63.200 -1.081 0.000 1.102 311 S HN 0.645 nan 8.310 nan 0.000 0.519 312 A N 3.981 126.719 122.820 -0.136 0.000 2.279 312 A HA 0.793 5.113 4.320 -0.000 0.000 0.303 312 A C 0.807 178.471 177.584 0.132 0.000 1.108 312 A CA -0.323 51.664 52.037 -0.083 0.000 0.830 312 A CB 0.436 19.202 19.000 -0.390 0.000 1.106 312 A HN 0.833 nan 8.150 nan 0.000 0.493 313 G N 0.028 108.923 108.800 0.158 0.000 2.580 313 G HA2 0.541 4.501 3.960 -0.000 0.000 0.278 313 G HA3 0.541 4.501 3.960 -0.000 0.000 0.278 313 G C -2.728 172.289 174.900 0.196 0.000 1.212 313 G CA -1.318 43.907 45.100 0.207 0.000 0.939 313 G HN 0.546 nan 8.290 nan 0.000 0.513 314 P HA 0.224 nan 4.420 nan 0.000 0.269 314 P C 0.060 177.391 177.300 0.051 0.000 1.209 314 P CA -0.380 62.739 63.100 0.031 0.000 0.776 314 P CB 1.435 33.103 31.700 -0.053 0.000 0.876 315 L N 2.342 123.563 121.223 -0.003 0.000 3.087 315 L HA 0.383 4.723 4.340 -0.000 0.000 0.169 315 L C 1.272 178.099 176.870 -0.071 0.000 1.276 315 L CA 1.383 56.188 54.840 -0.057 0.000 0.865 315 L CB -0.253 41.659 42.059 -0.245 0.000 1.368 315 L HN 0.391 nan 8.230 nan 0.000 0.548 316 K N -1.804 118.536 120.400 -0.101 0.000 2.866 316 K HA 0.046 4.366 4.320 -0.000 0.000 0.277 316 K C -0.149 176.400 176.600 -0.085 0.000 2.969 316 K CA 1.241 57.485 56.287 -0.072 0.000 1.556 316 K CB -0.995 31.468 32.500 -0.060 0.000 3.184 316 K HN 0.405 nan 8.250 nan 0.000 0.294 368 F N 1.737 121.740 119.950 0.088 0.000 2.120 368 F HA 0.011 4.538 4.527 -0.000 0.000 0.300 368 F C 2.088 177.952 175.800 0.107 0.000 1.095 368 F CA 1.717 59.791 58.000 0.124 0.000 1.249 368 F CB -0.470 38.599 39.000 0.115 0.000 0.995 368 F HN 0.394 nan 8.300 nan 0.000 0.480 369 I N 0.206 120.776 120.570 -0.001 0.000 2.394 369 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 369 I C 1.815 177.853 176.117 -0.132 0.000 1.136 369 I CA 1.380 62.596 61.300 -0.141 0.000 1.425 369 I CB -0.577 37.439 38.000 0.027 0.000 1.079 369 I HN 0.184 nan 8.210 nan 0.000 0.425 370 D N 0.013 120.395 120.400 -0.030 0.000 2.178 370 D HA -0.223 4.417 4.640 -0.000 0.000 0.202 370 D C 1.848 178.179 176.300 0.052 0.000 0.974 370 D CA 1.206 55.213 54.000 0.011 0.000 0.841 370 D CB -0.145 40.679 40.800 0.040 0.000 0.953 370 D HN 0.347 nan 8.370 nan 0.000 0.478 371 Y N 1.983 122.218 120.300 -0.108 0.000 2.153 371 Y HA -0.013 4.537 4.550 -0.000 0.000 0.289 371 Y C 2.263 178.108 175.900 -0.091 0.000 1.127 371 Y CA 1.195 59.245 58.100 -0.083 0.000 1.131 371 Y CB -0.819 37.585 38.460 -0.093 0.000 0.995 371 Y HN -0.081 nan 8.280 nan 0.000 0.505 372 A N 1.018 123.534 122.820 -0.507 0.000 1.927 372 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 372 A C 2.400 179.848 177.584 -0.227 0.000 1.185 372 A CA 2.340 54.039 52.037 -0.562 0.000 0.639 372 A CB -1.242 17.365 19.000 -0.654 0.000 0.820 372 A HN 0.583 nan 8.150 nan 0.000 0.451 373 I N -1.009 119.478 120.570 -0.139 0.000 2.233 373 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 373 I C 2.592 178.699 176.117 -0.016 0.000 1.093 373 I CA 1.689 62.959 61.300 -0.050 0.000 1.380 373 I CB -0.540 37.438 38.000 -0.036 0.000 1.067 373 I HN 0.584 nan 8.210 nan 0.000 0.413 374 E N 1.010 121.216 120.200 0.010 0.000 2.058 374 E HA -0.311 4.039 4.350 -0.000 0.000 0.194 374 E C 2.351 178.963 176.600 0.019 0.000 0.997 374 E CA 1.584 58.003 56.400 0.032 0.000 0.801 374 E CB -0.321 29.441 29.700 0.103 0.000 0.746 374 E HN 0.478 nan 8.360 nan 0.000 0.450 375 Y N 0.889 121.148 120.300 -0.069 0.000 2.165 375 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 375 Y C 2.708 178.601 175.900 -0.011 0.000 1.155 375 Y CA 2.023 60.108 58.100 -0.025 0.000 1.164 375 Y CB -0.466 37.867 38.460 -0.210 0.000 0.978 375 Y HN 0.091 nan 8.280 nan 0.000 0.513 376 S N -0.048 115.713 115.700 0.101 0.000 2.348 376 S HA -0.217 4.253 4.470 -0.000 0.000 0.221 376 S C 1.785 176.364 174.600 -0.036 0.000 1.033 376 S CA 1.757 59.997 58.200 0.067 0.000 1.010 376 S CB -0.395 62.848 63.200 0.072 0.000 0.891 376 S HN 0.670 nan 8.310 nan 0.000 0.442 377 E N 0.501 120.666 120.200 -0.058 0.000 2.338 377 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 377 E C 2.035 178.541 176.600 -0.158 0.000 1.007 377 E CA 0.584 56.937 56.400 -0.079 0.000 0.849 377 E CB -0.029 29.637 29.700 -0.057 0.000 0.774 377 E HN 0.504 nan 8.360 nan 0.000 0.506 378 K N 0.102 120.331 120.400 -0.286 0.000 2.067 378 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 378 K C 1.121 177.386 176.600 -0.558 0.000 1.048 378 K CA 0.991 56.965 56.287 -0.522 0.000 0.954 378 K CB 0.195 32.174 32.500 -0.868 0.000 0.737 378 K HN 0.076 nan 8.250 nan 0.000 0.444 379 Y N -0.029 120.109 120.300 -0.268 0.000 2.498 379 Y HA 0.384 4.934 4.550 -0.000 0.000 0.259 379 Y C 0.570 176.385 175.900 -0.141 0.000 1.086 379 Y CA -0.389 57.554 58.100 -0.262 0.000 1.287 379 Y CB 0.012 38.176 38.460 -0.494 0.000 1.146 379 Y HN -0.014 nan 8.280 nan 0.000 0.523 380 A N 1.874 124.709 122.820 0.025 0.000 2.561 380 A HA 0.050 4.370 4.320 -0.000 0.000 0.234 380 A C -1.339 176.254 177.584 0.015 0.000 1.055 380 A CA -0.738 51.317 52.037 0.030 0.000 0.756 380 A CB -0.182 18.833 19.000 0.024 0.000 0.986 380 A HN 0.156 nan 8.150 nan 0.000 0.505 381 P HA -0.093 nan 4.420 nan 0.000 0.217 381 P C -0.144 177.156 177.300 -0.000 0.000 1.148 381 P CA 1.179 64.283 63.100 0.007 0.000 0.834 381 P CB 0.018 31.719 31.700 0.002 0.000 0.783 382 L N -0.962 120.261 121.223 0.000 0.000 2.313 382 L HA 0.319 4.659 4.340 -0.000 0.000 0.283 382 L C 1.335 178.200 176.870 -0.009 0.000 1.013 382 L CA -0.958 53.880 54.840 -0.003 0.000 0.816 382 L CB 1.782 43.842 42.059 0.002 0.000 1.236 382 L HN -0.308 nan 8.230 nan 0.000 0.419 383 R N 1.147 121.638 120.500 -0.015 0.000 2.236 383 R HA -0.011 4.329 4.340 -0.000 0.000 0.208 383 R C 0.677 176.966 176.300 -0.018 0.000 1.036 383 R CA 0.238 56.324 56.100 -0.024 0.000 1.001 383 R CB -0.300 29.983 30.300 -0.027 0.000 0.896 383 R HN 0.686 nan 8.270 nan 0.000 0.464 384 Q N 1.228 121.023 119.800 -0.008 0.000 2.474 384 Q HA 0.038 4.378 4.340 -0.000 0.000 0.256 384 Q C -0.476 175.525 176.000 0.002 0.000 1.048 384 Q CA 0.008 55.810 55.803 -0.002 0.000 0.922 384 Q CB 0.697 29.437 28.738 0.003 0.000 1.288 384 Q HN -0.170 nan 8.270 nan 0.000 0.484 385 K N 1.275 121.678 120.400 0.004 0.000 2.298 385 K HA 0.173 4.493 4.320 -0.000 0.000 0.280 385 K C -0.771 175.843 176.600 0.023 0.000 1.032 385 K CA -0.497 55.796 56.287 0.010 0.000 0.958 385 K CB 0.484 32.989 32.500 0.008 0.000 0.978 385 K HN 0.565 nan 8.250 nan 0.000 0.472 386 L N 6.280 127.523 121.223 0.033 0.000 2.290 386 L HA 0.330 4.670 4.340 -0.000 0.000 0.284 386 L C -1.222 175.687 176.870 0.064 0.000 1.078 386 L CA 0.104 54.976 54.840 0.054 0.000 0.815 386 L CB 0.499 42.601 42.059 0.071 0.000 1.162 386 L HN 0.572 nan 8.230 nan 0.000 0.435 387 L N 3.634 124.901 121.223 0.073 0.000 2.334 387 L HA 0.457 4.797 4.340 -0.000 0.000 0.272 387 L C 1.414 178.357 176.870 0.122 0.000 1.020 387 L CA -0.317 54.570 54.840 0.078 0.000 0.812 387 L CB 1.755 43.852 42.059 0.064 0.000 1.264 387 L HN 0.780 nan 8.230 nan 0.000 0.439 388 S N -1.607 114.167 115.700 0.123 0.000 2.442 388 S HA -0.153 4.317 4.470 -0.000 0.000 0.236 388 S C 1.474 176.181 174.600 0.179 0.000 1.007 388 S CA 1.268 59.583 58.200 0.191 0.000 0.965 388 S CB -0.638 62.642 63.200 0.133 0.000 0.773 388 S HN 0.880 nan 8.310 nan 0.000 0.504 389 T N -1.526 113.103 114.554 0.125 0.000 3.088 389 T HA 0.102 4.451 4.350 -0.000 0.000 0.259 389 T C 1.148 175.895 174.700 0.079 0.000 1.122 389 T CA 0.580 62.738 62.100 0.097 0.000 1.095 389 T CB -0.255 68.661 68.868 0.080 0.000 0.930 389 T HN 0.206 nan 8.240 nan 0.000 0.508 390 D N 1.451 121.902 120.400 0.084 0.000 2.123 390 D HA 0.047 4.687 4.640 -0.000 0.000 0.200 390 D C 1.803 178.138 176.300 0.059 0.000 0.976 390 D CA 0.679 54.717 54.000 0.064 0.000 0.831 390 D CB -0.131 40.707 40.800 0.065 0.000 0.974 390 D HN 0.346 nan 8.370 nan 0.000 0.469 391 I N 0.926 121.543 120.570 0.078 0.000 2.353 391 I HA -0.069 4.101 4.170 -0.000 0.000 0.248 391 I C 2.520 178.658 176.117 0.036 0.000 1.119 391 I CA 0.962 62.279 61.300 0.028 0.000 1.417 391 I CB -0.676 37.304 38.000 -0.033 0.000 1.078 391 I HN -0.027 nan 8.210 nan 0.000 0.421 392 G N -0.117 108.726 108.800 0.071 0.000 2.418 392 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 392 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 392 G C 1.813 176.740 174.900 0.044 0.000 1.158 392 G CA 1.153 46.286 45.100 0.055 0.000 0.771 392 G HN 0.505 nan 8.290 nan 0.000 0.545 393 S N 0.235 115.964 115.700 0.049 0.000 2.383 393 S HA -0.064 4.406 4.470 -0.000 0.000 0.227 393 S C 2.276 176.924 174.600 0.080 0.000 1.026 393 S CA 1.320 59.551 58.200 0.052 0.000 0.981 393 S CB -0.392 62.830 63.200 0.037 0.000 0.818 393 S HN 0.103 nan 8.310 nan 0.000 0.472 394 V N 2.608 122.565 119.914 0.072 0.000 2.358 394 V HA -0.077 4.043 4.120 -0.000 0.000 0.246 394 V C 3.170 179.349 176.094 0.142 0.000 1.047 394 V CA 1.563 63.932 62.300 0.116 0.000 1.035 394 V CB -1.559 30.305 31.823 0.069 0.000 0.658 394 V HN 0.663 nan 8.190 nan 0.000 0.452 395 A N -0.374 122.484 122.820 0.065 0.000 1.883 395 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 395 A C 2.575 180.175 177.584 0.026 0.000 1.186 395 A CA 2.336 54.389 52.037 0.026 0.000 0.624 395 A CB -0.986 18.013 19.000 -0.002 0.000 0.822 395 A HN 0.484 nan 8.150 nan 0.000 0.444 396 S N -1.307 114.419 115.700 0.044 0.000 2.365 396 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 396 S C 1.787 176.424 174.600 0.061 0.000 1.039 396 S CA 2.013 60.234 58.200 0.037 0.000 1.033 396 S CB -0.585 62.643 63.200 0.047 0.000 0.887 396 S HN 0.677 nan 8.310 nan 0.000 0.447 397 F N 2.013 121.954 119.950 -0.016 0.000 2.075 397 F HA 0.029 4.556 4.527 -0.000 0.000 0.297 397 F C 1.879 177.671 175.800 -0.013 0.000 1.113 397 F CA 1.584 59.577 58.000 -0.012 0.000 1.218 397 F CB -0.710 38.285 39.000 -0.009 0.000 0.984 397 F HN 0.196 nan 8.300 nan 0.000 0.472 398 L N 0.151 121.207 121.223 -0.279 0.000 2.189 398 L HA -0.225 4.115 4.340 -0.000 0.000 0.214 398 L C 2.139 178.841 176.870 -0.279 0.000 1.097 398 L CA 1.042 55.663 54.840 -0.365 0.000 0.764 398 L CB -0.636 41.367 42.059 -0.095 0.000 0.900 398 L HN 0.277 nan 8.230 nan 0.000 0.436 399 L N -0.886 120.230 121.223 -0.179 0.000 2.612 399 L HA 0.052 4.392 4.340 -0.000 0.000 0.230 399 L C 1.144 177.936 176.870 -0.129 0.000 1.140 399 L CA -0.265 54.500 54.840 -0.125 0.000 0.896 399 L CB -0.085 41.928 42.059 -0.078 0.000 1.065 399 L HN 0.270 nan 8.230 nan 0.000 0.447 400 S N -1.976 113.609 115.700 -0.191 0.000 2.726 400 S HA 0.390 4.860 4.470 -0.000 0.000 0.308 400 S C 1.067 175.568 174.600 -0.164 0.000 1.115 400 S CA -0.891 57.225 58.200 -0.140 0.000 0.965 400 S CB 1.576 64.721 63.200 -0.091 0.000 1.145 400 S HN -0.023 nan 8.310 nan 0.000 0.532 401 R N 0.503 120.946 120.500 -0.094 0.000 2.237 401 R HA 0.054 4.394 4.340 -0.000 0.000 0.219 401 R C 1.081 177.336 176.300 -0.075 0.000 1.080 401 R CA 0.623 56.679 56.100 -0.074 0.000 0.995 401 R CB -0.683 29.597 30.300 -0.034 0.000 0.875 401 R HN 0.673 nan 8.270 nan 0.000 0.462 402 E N 0.382 120.540 120.200 -0.070 0.000 2.401 402 E HA -0.079 4.271 4.350 -0.000 0.000 0.199 402 E C 1.036 177.609 176.600 -0.046 0.000 1.023 402 E CA 0.958 57.374 56.400 0.027 0.000 0.859 402 E CB -0.022 29.803 29.700 0.209 0.000 0.780 402 E HN 0.282 nan 8.360 nan 0.000 0.523 403 S N -0.430 115.077 115.700 -0.322 0.000 2.741 403 S HA 0.153 4.623 4.470 -0.000 0.000 0.247 403 S C 1.336 175.828 174.600 -0.180 0.000 1.050 403 S CA -0.587 57.395 58.200 -0.363 0.000 1.025 403 S CB 0.181 62.831 63.200 -0.916 0.000 0.897 403 S HN 0.238 nan 8.310 nan 0.000 0.508 404 R N 0.997 121.433 120.500 -0.106 0.000 2.185 404 R HA -0.060 4.280 4.340 -0.000 0.000 0.247 404 R C 1.493 177.770 176.300 -0.038 0.000 1.159 404 R CA 1.742 57.804 56.100 -0.063 0.000 0.988 404 R CB -0.713 29.565 30.300 -0.035 0.000 0.871 404 R HN 0.451 nan 8.270 nan 0.000 0.458 405 A N 0.999 123.807 122.820 -0.020 0.000 2.345 405 A HA 0.340 4.660 4.320 -0.000 0.000 0.225 405 A C 0.575 178.162 177.584 0.004 0.000 1.243 405 A CA -0.411 51.626 52.037 -0.001 0.000 0.875 405 A CB 0.249 19.257 19.000 0.014 0.000 0.929 405 A HN 0.214 nan 8.150 nan 0.000 0.502 406 I N 0.203 120.766 120.570 -0.011 0.000 2.339 406 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 406 I C -0.016 176.092 176.117 -0.016 0.000 0.994 406 I CA -0.162 61.137 61.300 -0.001 0.000 1.191 406 I CB 1.884 39.889 38.000 0.008 0.000 1.343 406 I HN 0.052 nan 8.210 nan 0.000 0.458 407 T N 3.251 117.805 114.554 -0.000 0.000 2.885 407 T HA 0.525 4.875 4.350 -0.000 0.000 0.322 407 T C 0.328 175.033 174.700 0.008 0.000 1.387 407 T CA 0.325 62.423 62.100 -0.003 0.000 1.041 407 T CB 1.505 70.371 68.868 -0.003 0.000 1.287 407 T HN 0.965 nan 8.240 nan 0.000 0.491 408 G N 2.477 111.279 108.800 0.004 0.000 2.148 408 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.254 408 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.254 408 G C -0.047 174.857 174.900 0.007 0.000 0.981 408 G CA 0.294 45.399 45.100 0.008 0.000 0.670 408 G HN 0.723 nan 8.290 nan 0.000 0.528 409 Q N 0.142 119.946 119.800 0.008 0.000 2.214 409 Q HA 0.599 4.939 4.340 -0.000 0.000 0.251 409 Q C -0.023 175.982 176.000 0.009 0.000 0.936 409 Q CA -0.083 55.732 55.803 0.020 0.000 0.894 409 Q CB 1.354 30.112 28.738 0.033 0.000 1.252 409 Q HN 0.177 nan 8.270 nan 0.000 0.448 410 T N 2.607 117.176 114.554 0.026 0.000 2.753 410 T HA 0.424 4.774 4.350 -0.000 0.000 0.297 410 T C 0.063 174.782 174.700 0.032 0.000 0.981 410 T CA -0.454 61.641 62.100 -0.008 0.000 0.956 410 T CB 0.223 69.090 68.868 -0.001 0.000 0.936 410 T HN 0.226 nan 8.240 nan 0.000 0.463 411 I N 4.088 124.644 120.570 -0.022 0.000 2.321 411 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 411 I C -0.201 175.906 176.117 -0.016 0.000 0.998 411 I CA -1.029 60.296 61.300 0.042 0.000 1.227 411 I CB 0.406 38.433 38.000 0.046 0.000 1.368 411 I HN 0.622 nan 8.210 nan 0.000 0.466 412 Y N 5.110 125.398 120.300 -0.019 0.000 2.365 412 Y HA 0.305 4.855 4.550 -0.000 0.000 0.340 412 Y C 0.470 176.354 175.900 -0.027 0.000 1.016 412 Y CA -0.350 57.729 58.100 -0.036 0.000 1.196 412 Y CB 1.266 39.683 38.460 -0.072 0.000 1.167 412 Y HN 0.241 nan 8.280 nan 0.000 0.509 413 V N 4.196 124.147 119.914 0.062 0.000 2.276 413 V HA 0.210 4.330 4.120 -0.000 0.000 0.268 413 V C -0.573 175.559 176.094 0.063 0.000 1.032 413 V CA -0.571 61.756 62.300 0.046 0.000 0.810 413 V CB 0.622 32.447 31.823 0.002 0.000 1.060 413 V HN 0.908 nan 8.190 nan 0.000 0.446 414 D N 1.785 122.239 120.400 0.089 0.000 2.704 414 D HA 0.050 4.690 4.640 -0.000 0.000 0.291 414 D C 0.457 176.802 176.300 0.076 0.000 1.610 414 D CA -0.434 53.628 54.000 0.102 0.000 0.807 414 D CB -0.321 40.569 40.800 0.151 0.000 1.233 414 D HN 0.245 nan 8.370 nan 0.000 0.445 415 N N 0.804 119.536 118.700 0.054 0.000 2.753 415 N HA -0.170 4.570 4.740 -0.000 0.000 0.251 415 N C 1.216 176.740 175.510 0.023 0.000 1.097 415 N CA 1.824 54.895 53.050 0.034 0.000 0.786 415 N CB -1.435 37.072 38.487 0.032 0.000 1.137 415 N HN 0.861 nan 8.380 nan 0.000 0.566 416 G N -0.524 108.289 108.800 0.021 0.000 2.141 416 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.242 416 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.242 416 G C 0.846 175.735 174.900 -0.019 0.000 0.982 416 G CA 0.397 45.491 45.100 -0.011 0.000 0.662 416 G HN 0.420 nan 8.290 nan 0.000 0.527 417 L N 0.808 122.038 121.223 0.013 0.000 2.081 417 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 417 L C 2.815 179.667 176.870 -0.030 0.000 1.080 417 L CA 2.954 57.815 54.840 0.035 0.000 0.754 417 L CB -0.474 41.642 42.059 0.096 0.000 0.893 417 L HN 0.747 nan 8.230 nan 0.000 0.433 418 N N 0.524 119.121 118.700 -0.172 0.000 2.443 418 N HA -0.221 4.519 4.740 -0.000 0.000 0.184 418 N C 1.731 177.085 175.510 -0.259 0.000 1.037 418 N CA 1.393 54.194 53.050 -0.416 0.000 0.896 418 N CB -0.554 37.351 38.487 -0.971 0.000 0.959 418 N HN 0.632 nan 8.380 nan 0.000 0.442 419 I N -3.392 117.080 120.570 -0.163 0.000 3.251 419 I HA 0.163 4.333 4.170 -0.000 0.000 0.277 419 I C -0.020 176.088 176.117 -0.014 0.000 1.268 419 I CA -0.037 61.202 61.300 -0.101 0.000 1.449 419 I CB -0.067 37.880 38.000 -0.088 0.000 1.083 419 I HN -0.006 nan 8.210 nan 0.000 0.464 420 M N 0.886 120.501 119.600 0.024 0.000 2.211 420 M HA 0.180 4.660 4.480 -0.000 0.000 0.356 420 M C 0.249 176.653 176.300 0.175 0.000 1.216 420 M CA -0.261 55.086 55.300 0.078 0.000 1.134 420 M CB 0.868 33.505 32.600 0.063 0.000 1.564 420 M HN 0.151 nan 8.290 nan 0.000 0.463 421 F N 4.157 124.098 119.950 -0.014 0.000 2.231 421 F HA 0.285 4.812 4.527 -0.000 0.000 0.267 421 F C 0.121 175.914 175.800 -0.012 0.000 1.108 421 F CA 0.421 58.416 58.000 -0.008 0.000 1.098 421 F CB -0.225 38.767 39.000 -0.013 0.000 1.088 421 F HN 0.385 nan 8.300 nan 0.000 0.541 422 L N -0.293 120.769 121.223 -0.269 0.000 2.331 422 L HA 0.627 4.967 4.340 -0.000 0.000 0.275 422 L C -2.254 174.481 176.870 -0.225 0.000 1.022 422 L CA -2.037 52.568 54.840 -0.393 0.000 0.812 422 L CB -0.983 40.763 42.059 -0.522 0.000 1.257 422 L HN 0.002 nan 8.230 nan 0.000 0.435 423 P HA 0.175 nan 4.420 nan 0.000 0.314 423 P C -1.233 175.951 177.300 -0.193 0.000 1.376 423 P CA 0.268 63.108 63.100 -0.435 0.000 0.821 423 P CB 0.166 31.479 31.700 -0.646 0.000 1.691 424 D N 0.000 120.337 120.400 -0.104 0.000 6.856 424 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 424 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 424 D CB 0.000 40.811 40.800 0.019 0.000 0.688 424 D HN 0.000 nan 8.370 nan 0.000 0.683