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 1vrw_1_B DATA FIRST_RESID 97 DATA SEQUENCE EDICFIAGIG DTNGYGWGIA KELSKRNVKI IFGIWPPVYN IFMKNYKNGK DATA SEQUENCE FDNDMIIDKD KKMNILDMLP FDASFDTAND IDEETKNNKR YNMLQNYTIE DATA SEQUENCE DVANLIHQKY GKINMLVHSL ANAKEVQKDL LNTSRKGYLD ALSKSSYSLI DATA SEQUENCE SLCKYFVNIM KPQSSIISLT YHASQKVVPG YGGGMSSAKA ALESDTRVLA DATA SEQUENCE YHLGRNYNIR INTISAGPLK SRAATAINKX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXY TFIDYAIEYS EKYAPLRQKL LSTDIGSVAS DATA SEQUENCE FLLSRESRAI TGQTIYVDNG LNIMFLPDD 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 0.000 176.599 176.600 -0.002 0.000 1.382 97 E CA 0.000 56.401 56.400 0.001 0.000 0.976 97 E CB 0.000 29.706 29.700 0.009 0.000 0.812 98 D N 2.907 123.300 120.400 -0.011 0.000 2.312 98 D HA 0.299 4.939 4.640 -0.000 0.000 0.252 98 D C 0.332 176.616 176.300 -0.028 0.000 1.150 98 D CA -0.077 53.914 54.000 -0.014 0.000 0.870 98 D CB 1.278 42.067 40.800 -0.019 0.000 1.153 98 D HN 0.226 nan 8.370 nan 0.000 0.457 99 I N 2.039 122.599 120.570 -0.018 0.000 2.436 99 I HA 0.199 4.369 4.170 -0.000 0.000 0.289 99 I C 0.017 176.131 176.117 -0.005 0.000 1.010 99 I CA -0.710 60.570 61.300 -0.033 0.000 1.098 99 I CB 1.403 39.388 38.000 -0.024 0.000 1.266 99 I HN 0.324 nan 8.210 nan 0.000 0.434 100 C N 7.353 126.642 119.300 -0.018 0.000 2.408 100 C HA 0.594 5.054 4.460 -0.000 0.000 0.321 100 C C -0.549 174.482 174.990 0.067 0.000 1.245 100 C CA -0.748 58.278 59.018 0.013 0.000 1.523 100 C CB 0.598 28.320 27.740 -0.029 0.000 2.178 100 C HN 0.700 nan 8.230 nan 0.000 0.488 101 F N 7.023 126.926 119.950 -0.078 0.000 2.385 101 F HA 0.695 5.222 4.527 -0.000 0.000 0.360 101 F C -0.367 175.356 175.800 -0.129 0.000 1.122 101 F CA -0.651 57.291 58.000 -0.095 0.000 1.090 101 F CB 0.570 39.513 39.000 -0.096 0.000 1.150 101 F HN 0.508 nan 8.300 nan 0.000 0.472 102 I N 6.761 126.988 120.570 -0.571 0.000 2.328 102 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 102 I C -0.216 175.363 176.117 -0.896 0.000 1.012 102 I CA -0.635 60.345 61.300 -0.534 0.000 1.195 102 I CB 1.435 39.346 38.000 -0.148 0.000 1.350 102 I HN 0.713 nan 8.210 nan 0.000 0.464 103 A N 5.320 127.597 122.820 -0.904 0.000 2.294 103 A HA 0.717 5.037 4.320 -0.000 0.000 0.316 103 A C 0.568 177.952 177.584 -0.333 0.000 1.359 103 A CA -0.187 51.417 52.037 -0.721 0.000 0.956 103 A CB 0.091 18.697 19.000 -0.656 0.000 1.155 103 A HN 1.033 nan 8.150 nan 0.000 0.544 104 G N 1.791 110.460 108.800 -0.219 0.000 2.565 104 G HA2 0.085 4.045 3.960 -0.000 0.000 0.229 104 G HA3 0.085 4.045 3.960 -0.000 0.000 0.229 104 G C -0.870 173.898 174.900 -0.219 0.000 1.242 104 G CA -0.541 44.443 45.100 -0.194 0.000 1.055 104 G HN 0.753 nan 8.290 nan 0.000 0.604 105 I N 0.752 121.166 120.570 -0.261 0.000 2.548 105 I HA 0.541 4.711 4.170 -0.000 0.000 0.287 105 I C 0.924 176.786 176.117 -0.424 0.000 1.103 105 I CA -0.381 60.688 61.300 -0.384 0.000 1.049 105 I CB 2.193 39.780 38.000 -0.688 0.000 1.232 105 I HN 0.353 nan 8.210 nan 0.000 0.429 106 G N 3.794 112.431 108.800 -0.272 0.000 3.274 106 G HA2 0.337 4.297 3.960 -0.000 0.000 0.250 106 G HA3 0.337 4.297 3.960 -0.000 0.000 0.250 106 G C -0.357 174.567 174.900 0.040 0.000 1.024 106 G CA 0.301 45.313 45.100 -0.146 0.000 0.840 106 G HN 0.705 nan 8.290 nan 0.000 0.522 107 D N -2.570 117.819 120.400 -0.019 0.000 3.010 107 D HA 0.199 4.839 4.640 -0.000 0.000 0.353 107 D C 0.574 176.698 176.300 -0.293 0.000 1.415 107 D CA 0.306 54.319 54.000 0.021 0.000 0.864 107 D CB -0.123 40.678 40.800 0.002 0.000 1.445 107 D HN -0.036 nan 8.370 nan 0.000 0.516 108 T N -3.318 110.856 114.554 -0.633 0.000 3.105 108 T HA 0.238 4.588 4.350 -0.000 0.000 0.253 108 T C 0.165 174.572 174.700 -0.488 0.000 1.047 108 T CA -0.231 61.238 62.100 -1.052 0.000 0.944 108 T CB -0.496 67.324 68.868 -1.746 0.000 1.016 108 T HN 0.340 nan 8.240 nan 0.000 0.544 109 N N 1.290 119.836 118.700 -0.256 0.000 2.280 109 N HA 0.208 4.948 4.740 -0.000 0.000 0.192 109 N C 0.955 176.380 175.510 -0.141 0.000 1.109 109 N CA 0.077 53.029 53.050 -0.163 0.000 0.855 109 N CB 0.733 39.145 38.487 -0.126 0.000 0.974 109 N HN 0.607 nan 8.380 nan 0.000 0.482 110 G N -0.792 107.948 108.800 -0.100 0.000 2.613 110 G HA2 0.267 4.227 3.960 -0.000 0.000 0.303 110 G HA3 0.267 4.227 3.960 -0.000 0.000 0.303 110 G C 0.054 174.924 174.900 -0.050 0.000 1.312 110 G CA -0.325 44.710 45.100 -0.109 0.000 1.036 110 G HN -0.026 nan 8.290 nan 0.000 0.513 111 Y N 0.419 120.727 120.300 0.013 0.000 2.395 111 Y HA 0.050 4.600 4.550 -0.000 0.000 0.293 111 Y C 2.854 178.758 175.900 0.007 0.000 1.123 111 Y CA 1.091 59.202 58.100 0.019 0.000 1.227 111 Y CB -0.347 38.114 38.460 0.002 0.000 1.012 111 Y HN 0.517 nan 8.280 nan 0.000 0.552 112 G N -0.523 108.351 108.800 0.124 0.000 2.442 112 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 112 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 112 G C 1.642 176.556 174.900 0.022 0.000 1.141 112 G CA 0.666 45.772 45.100 0.009 0.000 0.763 112 G HN 0.532 nan 8.290 nan 0.000 0.554 113 W N 1.708 122.945 121.300 -0.105 0.000 2.409 113 W HA 0.001 4.661 4.660 -0.000 0.000 0.299 113 W C 2.300 178.828 176.519 0.014 0.000 1.203 113 W CA 1.246 58.544 57.345 -0.077 0.000 1.298 113 W CB -0.400 28.989 29.460 -0.118 0.000 1.127 113 W HN 0.228 nan 8.180 nan 0.000 0.528 114 G N 1.163 110.085 108.800 0.203 0.000 2.432 114 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 114 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 114 G C 1.567 176.493 174.900 0.043 0.000 1.135 114 G CA 1.144 46.328 45.100 0.140 0.000 0.767 114 G HN 0.278 nan 8.290 nan 0.000 0.550 115 I N 1.139 121.734 120.570 0.041 0.000 2.202 115 I HA -0.120 4.050 4.170 -0.000 0.000 0.242 115 I C 3.288 179.373 176.117 -0.053 0.000 1.091 115 I CA 0.858 62.159 61.300 0.001 0.000 1.368 115 I CB -0.224 37.776 38.000 0.000 0.000 1.058 115 I HN 0.238 nan 8.210 nan 0.000 0.410 116 A N 0.750 123.512 122.820 -0.097 0.000 1.883 116 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 116 A C 2.363 179.821 177.584 -0.210 0.000 1.186 116 A CA 1.981 53.938 52.037 -0.134 0.000 0.624 116 A CB -0.573 18.371 19.000 -0.093 0.000 0.822 116 A HN 0.303 nan 8.150 nan 0.000 0.444 117 K N -0.755 119.469 120.400 -0.293 0.000 2.009 117 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 117 K C 2.015 178.561 176.600 -0.090 0.000 1.049 117 K CA 1.634 57.796 56.287 -0.210 0.000 0.929 117 K CB -0.107 32.301 32.500 -0.153 0.000 0.714 117 K HN 0.383 nan 8.250 nan 0.000 0.440 118 E N 0.660 120.828 120.200 -0.053 0.000 2.110 118 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 118 E C 2.053 178.638 176.600 -0.025 0.000 0.988 118 E CA 0.864 57.254 56.400 -0.018 0.000 0.804 118 E CB -0.090 29.614 29.700 0.006 0.000 0.745 118 E HN 0.366 nan 8.360 nan 0.000 0.458 119 L N 0.673 121.870 121.223 -0.043 0.000 2.141 119 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 119 L C 2.319 179.158 176.870 -0.051 0.000 1.094 119 L CA 0.757 55.571 54.840 -0.043 0.000 0.763 119 L CB -0.196 41.829 42.059 -0.056 0.000 0.908 119 L HN 0.003 nan 8.230 nan 0.000 0.437 120 S N -0.433 115.225 115.700 -0.069 0.000 2.423 120 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 120 S C 1.844 176.422 174.600 -0.037 0.000 1.014 120 S CA 0.917 59.078 58.200 -0.066 0.000 0.965 120 S CB -0.070 63.079 63.200 -0.085 0.000 0.785 120 S HN 0.367 nan 8.310 nan 0.000 0.495 121 K N 1.000 121.385 120.400 -0.025 0.000 2.209 121 K HA 0.026 4.346 4.320 -0.000 0.000 0.204 121 K C 1.516 178.112 176.600 -0.006 0.000 1.048 121 K CA 0.781 57.063 56.287 -0.009 0.000 0.940 121 K CB -0.046 32.455 32.500 0.000 0.000 0.729 121 K HN 0.242 nan 8.250 nan 0.000 0.451 122 R N 0.961 121.456 120.500 -0.009 0.000 2.426 122 R HA 0.116 4.456 4.340 -0.000 0.000 0.263 122 R C -0.319 175.973 176.300 -0.013 0.000 0.961 122 R CA -0.092 56.005 56.100 -0.005 0.000 1.086 122 R CB 0.036 30.336 30.300 0.000 0.000 1.186 122 R HN 0.188 nan 8.270 nan 0.000 0.537 123 N N 0.630 119.318 118.700 -0.020 0.000 2.735 123 N HA -0.140 4.600 4.740 -0.000 0.000 0.248 123 N C -0.254 175.235 175.510 -0.035 0.000 1.083 123 N CA 1.212 54.246 53.050 -0.025 0.000 0.703 123 N CB -1.492 36.986 38.487 -0.015 0.000 1.005 123 N HN 0.231 nan 8.380 nan 0.000 0.550 124 V N -1.305 118.582 119.914 -0.045 0.000 2.481 124 V HA 0.524 4.644 4.120 -0.000 0.000 0.286 124 V C 0.562 176.606 176.094 -0.082 0.000 1.042 124 V CA -0.753 61.515 62.300 -0.054 0.000 0.928 124 V CB 1.546 33.340 31.823 -0.048 0.000 0.986 124 V HN 0.001 nan 8.190 nan 0.000 0.462 125 K N 6.122 126.467 120.400 -0.092 0.000 2.368 125 K HA 0.502 4.822 4.320 -0.000 0.000 0.282 125 K C -0.367 176.132 176.600 -0.168 0.000 1.035 125 K CA -0.117 56.088 56.287 -0.137 0.000 0.973 125 K CB 0.440 32.851 32.500 -0.148 0.000 0.957 125 K HN 0.659 nan 8.250 nan 0.000 0.474 126 I N 4.856 125.284 120.570 -0.237 0.000 2.354 126 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 126 I C 0.008 175.902 176.117 -0.372 0.000 0.989 126 I CA -0.602 60.517 61.300 -0.302 0.000 1.188 126 I CB 0.926 38.662 38.000 -0.440 0.000 1.342 126 I HN 0.469 nan 8.210 nan 0.000 0.457 127 I N 6.059 126.510 120.570 -0.198 0.000 2.382 127 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 127 I C -0.717 175.479 176.117 0.132 0.000 1.002 127 I CA -0.566 60.703 61.300 -0.050 0.000 1.135 127 I CB 1.326 39.408 38.000 0.136 0.000 1.288 127 I HN 0.200 nan 8.210 nan 0.000 0.448 128 F N 3.582 123.564 119.950 0.055 0.000 2.410 128 F HA 0.480 5.007 4.527 -0.000 0.000 0.348 128 F C 1.028 176.878 175.800 0.083 0.000 1.106 128 F CA -1.335 56.646 58.000 -0.031 0.000 1.163 128 F CB 1.409 40.381 39.000 -0.048 0.000 1.129 128 F HN 0.373 nan 8.300 nan 0.000 0.516 129 G N 5.129 113.984 108.800 0.092 0.000 2.468 129 G HA2 0.552 4.512 3.960 -0.000 0.000 0.320 129 G HA3 0.552 4.512 3.960 -0.000 0.000 0.320 129 G C -0.751 174.279 174.900 0.216 0.000 1.137 129 G CA -0.416 44.806 45.100 0.205 0.000 0.984 129 G HN 0.349 nan 8.290 nan 0.000 0.462 130 I N 2.215 122.963 120.570 0.296 0.000 2.336 130 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 130 I C -0.193 176.109 176.117 0.308 0.000 0.991 130 I CA -1.782 59.649 61.300 0.217 0.000 1.227 130 I CB 1.384 39.535 38.000 0.251 0.000 1.366 130 I HN 0.488 nan 8.210 nan 0.000 0.466 131 W N 9.836 131.153 121.300 0.028 0.000 2.322 131 W HA 0.189 4.849 4.660 -0.000 0.000 0.328 131 W C -1.671 174.799 176.519 -0.080 0.000 1.395 131 W CA -1.478 55.845 57.345 -0.037 0.000 1.267 131 W CB 0.275 29.703 29.460 -0.054 0.000 1.259 131 W HN 0.435 nan 8.180 nan 0.000 0.560 132 P HA -0.253 nan 4.420 nan 0.000 0.218 132 P C -1.227 175.689 177.300 -0.640 0.000 1.154 132 P CA 2.977 65.674 63.100 -0.672 0.000 0.872 132 P CB -0.730 30.117 31.700 -1.423 0.000 0.790 133 P HA -0.127 nan 4.420 nan 0.000 0.217 133 P C 1.180 178.307 177.300 -0.289 0.000 1.148 133 P CA 1.406 64.138 63.100 -0.614 0.000 0.828 133 P CB -0.395 30.730 31.700 -0.958 0.000 0.783 134 V N -6.098 113.718 119.914 -0.163 0.000 3.427 134 V HA 0.190 4.310 4.120 -0.000 0.000 0.305 134 V C 1.756 177.928 176.094 0.131 0.000 1.412 134 V CA -0.242 62.073 62.300 0.024 0.000 1.086 134 V CB -1.425 30.460 31.823 0.103 0.000 0.964 134 V HN -0.051 nan 8.190 nan 0.000 0.439 135 Y N 2.740 123.020 120.300 -0.032 0.000 2.114 135 Y HA -0.165 4.385 4.550 -0.000 0.000 0.284 135 Y C 2.246 178.217 175.900 0.119 0.000 1.143 135 Y CA 2.592 60.721 58.100 0.048 0.000 1.135 135 Y CB -0.401 38.039 38.460 -0.033 0.000 0.980 135 Y HN 0.381 nan 8.280 nan 0.000 0.499 136 N N 0.129 118.862 118.700 0.056 0.000 2.069 136 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 136 N C 1.763 177.265 175.510 -0.014 0.000 1.031 136 N CA 1.555 54.592 53.050 -0.022 0.000 0.852 136 N CB -0.574 37.930 38.487 0.030 0.000 1.018 136 N HN 0.470 nan 8.380 nan 0.000 0.423 137 I N -0.174 120.418 120.570 0.037 0.000 2.179 137 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 137 I C 1.802 177.973 176.117 0.090 0.000 1.088 137 I CA 1.115 62.444 61.300 0.048 0.000 1.357 137 I CB -0.535 37.506 38.000 0.067 0.000 1.051 137 I HN 0.088 nan 8.210 nan 0.000 0.409 138 F N 0.322 120.290 119.950 0.031 0.000 2.102 138 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 138 F C 2.353 178.232 175.800 0.133 0.000 1.105 138 F CA 1.813 59.897 58.000 0.139 0.000 1.239 138 F CB -0.278 38.785 39.000 0.105 0.000 0.991 138 F HN 0.026 nan 8.300 nan 0.000 0.474 139 M N 0.217 119.860 119.600 0.072 0.000 2.159 139 M HA -0.198 4.282 4.480 -0.000 0.000 0.263 139 M C 2.214 178.513 176.300 -0.003 0.000 1.063 139 M CA 1.461 56.765 55.300 0.008 0.000 1.110 139 M CB -1.242 31.247 32.600 -0.185 0.000 1.374 139 M HN 0.191 nan 8.290 nan 0.000 0.411 140 K N 0.423 120.788 120.400 -0.058 0.000 1.985 140 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 140 K C 1.730 178.221 176.600 -0.182 0.000 1.047 140 K CA 1.442 57.674 56.287 -0.090 0.000 0.932 140 K CB -0.005 32.448 32.500 -0.078 0.000 0.716 140 K HN 0.290 nan 8.250 nan 0.000 0.439 141 N N 0.162 118.688 118.700 -0.289 0.000 2.069 141 N HA -0.221 4.519 4.740 -0.000 0.000 0.191 141 N C 1.818 176.897 175.510 -0.718 0.000 1.031 141 N CA 1.415 54.107 53.050 -0.596 0.000 0.852 141 N CB -0.626 37.315 38.487 -0.911 0.000 1.018 141 N HN 0.308 nan 8.380 nan 0.000 0.423 142 Y N 2.069 121.975 120.300 -0.657 0.000 2.128 142 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 142 Y C 2.513 178.308 175.900 -0.174 0.000 1.154 142 Y CA 1.847 59.771 58.100 -0.293 0.000 1.149 142 Y CB -0.282 38.149 38.460 -0.047 0.000 0.976 142 Y HN -0.054 nan 8.280 nan 0.000 0.505 143 K N -0.047 120.229 120.400 -0.207 0.000 2.097 143 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 143 K C 1.032 177.482 176.600 -0.250 0.000 1.049 143 K CA 1.501 57.649 56.287 -0.233 0.000 0.933 143 K CB -0.181 32.280 32.500 -0.065 0.000 0.717 143 K HN 0.320 nan 8.250 nan 0.000 0.442 144 N N 0.352 118.905 118.700 -0.244 0.000 2.362 144 N HA 0.025 4.765 4.740 -0.000 0.000 0.204 144 N C 0.136 175.501 175.510 -0.243 0.000 1.166 144 N CA 0.916 53.838 53.050 -0.214 0.000 0.831 144 N CB 0.687 39.059 38.487 -0.191 0.000 1.008 144 N HN 0.422 nan 8.380 nan 0.000 0.472 145 G N 1.439 110.061 108.800 -0.297 0.000 2.305 145 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.287 145 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.287 145 G C 0.913 175.663 174.900 -0.249 0.000 1.036 145 G CA 0.177 45.127 45.100 -0.251 0.000 0.887 145 G HN 0.217 nan 8.290 nan 0.000 0.505 146 K N -0.833 119.310 120.400 -0.428 0.000 2.444 146 K HA 0.278 4.598 4.320 -0.000 0.000 0.193 146 K C 0.919 177.294 176.600 -0.375 0.000 1.024 146 K CA 0.233 56.247 56.287 -0.455 0.000 1.077 146 K CB 0.010 32.141 32.500 -0.614 0.000 0.833 146 K HN 0.487 nan 8.250 nan 0.000 0.517 147 F N -0.427 119.466 119.950 -0.095 0.000 2.798 147 F HA 0.178 4.705 4.527 -0.000 0.000 0.328 147 F C 1.076 176.915 175.800 0.065 0.000 1.098 147 F CA -1.167 56.798 58.000 -0.058 0.000 1.172 147 F CB 0.113 39.093 39.000 -0.032 0.000 1.072 147 F HN -0.110 nan 8.300 nan 0.000 0.555 148 D N 0.529 121.027 120.400 0.163 0.000 2.190 148 D HA -0.178 4.461 4.640 -0.000 0.000 0.200 148 D C 1.904 178.290 176.300 0.144 0.000 0.992 148 D CA 1.384 55.463 54.000 0.131 0.000 0.854 148 D CB -0.005 40.813 40.800 0.031 0.000 0.936 148 D HN 0.122 nan 8.370 nan 0.000 0.462 149 N N 0.356 119.129 118.700 0.122 0.000 2.207 149 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 149 N C 0.957 176.564 175.510 0.162 0.000 1.020 149 N CA 0.832 53.948 53.050 0.109 0.000 0.858 149 N CB -0.107 38.421 38.487 0.068 0.000 0.991 149 N HN 0.181 nan 8.380 nan 0.000 0.427 150 D N 0.668 121.191 120.400 0.206 0.000 2.310 150 D HA -0.011 4.629 4.640 -0.000 0.000 0.212 150 D C 1.477 178.093 176.300 0.527 0.000 0.965 150 D CA 0.547 54.725 54.000 0.297 0.000 0.879 150 D CB -0.072 40.777 40.800 0.081 0.000 0.921 150 D HN 0.322 nan 8.370 nan 0.000 0.510 151 M N -0.022 119.849 119.600 0.453 0.000 2.561 151 M HA 0.137 4.617 4.480 -0.000 0.000 0.238 151 M C 0.329 176.754 176.300 0.208 0.000 1.131 151 M CA 0.091 55.621 55.300 0.383 0.000 1.046 151 M CB 0.633 33.459 32.600 0.377 0.000 1.532 151 M HN -0.167 nan 8.290 nan 0.000 0.497 152 I N 1.867 122.546 120.570 0.181 0.000 2.436 152 I HA 0.113 4.283 4.170 -0.000 0.000 0.289 152 I C -0.220 175.957 176.117 0.099 0.000 1.083 152 I CA -0.051 61.319 61.300 0.116 0.000 1.372 152 I CB 0.502 38.561 38.000 0.097 0.000 1.408 152 I HN 0.093 nan 8.210 nan 0.000 0.516 153 I N 7.022 127.632 120.570 0.068 0.000 2.306 153 I HA 0.109 4.279 4.170 -0.000 0.000 0.288 153 I C 0.831 176.973 176.117 0.041 0.000 1.036 153 I CA -0.387 60.942 61.300 0.049 0.000 1.221 153 I CB 0.661 38.676 38.000 0.026 0.000 1.385 153 I HN 0.605 nan 8.210 nan 0.000 0.472 154 D N 4.504 124.930 120.400 0.043 0.000 2.509 154 D HA -0.329 4.311 4.640 -0.000 0.000 0.589 154 D C 1.089 177.406 176.300 0.029 0.000 0.894 154 D CA 1.991 56.012 54.000 0.035 0.000 1.656 154 D CB -0.337 40.481 40.800 0.030 0.000 0.253 154 D HN 0.523 nan 8.370 nan 0.000 0.470 155 K N 1.425 121.840 120.400 0.024 0.000 3.156 155 K HA -0.083 4.237 4.320 -0.000 0.000 0.276 155 K C 0.311 176.924 176.600 0.021 0.000 0.852 155 K CA 0.564 56.863 56.287 0.020 0.000 1.083 155 K CB -0.278 32.231 32.500 0.016 0.000 1.018 155 K HN 0.268 nan 8.250 nan 0.000 0.444 156 D N 0.739 121.155 120.400 0.026 0.000 3.067 156 D HA -0.200 4.439 4.640 -0.000 0.000 0.216 156 D C -0.556 175.762 176.300 0.029 0.000 1.162 156 D CA 1.175 55.191 54.000 0.028 0.000 0.960 156 D CB -0.236 40.577 40.800 0.022 0.000 1.129 156 D HN 0.390 nan 8.370 nan 0.000 0.408 157 K N 0.238 120.654 120.400 0.027 0.000 2.276 157 K HA 0.132 4.452 4.320 -0.000 0.000 0.259 157 K C 0.405 177.026 176.600 0.035 0.000 1.001 157 K CA 0.051 56.352 56.287 0.024 0.000 0.927 157 K CB 0.586 33.095 32.500 0.016 0.000 0.969 157 K HN -0.112 nan 8.250 nan 0.000 0.490 158 K N 2.920 123.340 120.400 0.034 0.000 2.367 158 K HA 0.173 4.493 4.320 -0.000 0.000 0.263 158 K C -0.446 176.178 176.600 0.039 0.000 1.000 158 K CA -0.284 56.033 56.287 0.051 0.000 0.891 158 K CB 0.771 33.303 32.500 0.053 0.000 1.117 158 K HN 0.518 nan 8.250 nan 0.000 0.443 159 M N 3.522 123.147 119.600 0.042 0.000 2.301 159 M HA -0.142 4.338 4.480 -0.000 0.000 0.404 159 M C -0.429 175.861 176.300 -0.017 0.000 1.497 159 M CA 0.809 56.102 55.300 -0.012 0.000 0.867 159 M CB 0.070 32.652 32.600 -0.030 0.000 2.037 159 M HN 0.533 nan 8.290 nan 0.000 0.496 160 N N 5.752 124.412 118.700 -0.067 0.000 2.719 160 N HA 0.338 5.078 4.740 -0.000 0.000 0.243 160 N C -1.240 174.176 175.510 -0.156 0.000 1.104 160 N CA -0.115 52.890 53.050 -0.074 0.000 0.981 160 N CB 0.103 38.551 38.487 -0.066 0.000 1.290 160 N HN 0.505 nan 8.380 nan 0.000 0.513 161 I N 3.391 123.866 120.570 -0.158 0.000 2.337 161 I HA 0.058 4.227 4.170 -0.000 0.000 0.291 161 I C 1.443 177.435 176.117 -0.209 0.000 1.046 161 I CA -0.295 60.819 61.300 -0.311 0.000 1.324 161 I CB 1.169 38.976 38.000 -0.322 0.000 1.409 161 I HN 0.411 nan 8.210 nan 0.000 0.494 162 L N 4.478 125.546 121.223 -0.259 0.000 2.023 162 L HA 0.061 4.401 4.340 -0.000 0.000 0.205 162 L C 0.512 177.309 176.870 -0.120 0.000 1.073 162 L CA 1.657 56.375 54.840 -0.204 0.000 0.745 162 L CB 0.252 42.103 42.059 -0.346 0.000 0.900 162 L HN 0.697 nan 8.230 nan 0.000 0.435 163 D N -1.685 118.636 120.400 -0.132 0.000 2.609 163 D HA 0.385 5.025 4.640 -0.000 0.000 0.239 163 D C -1.286 175.054 176.300 0.067 0.000 1.229 163 D CA -0.417 53.602 54.000 0.033 0.000 0.808 163 D CB 2.140 43.028 40.800 0.148 0.000 1.448 163 D HN -0.091 nan 8.370 nan 0.000 0.433 164 M N 2.435 122.147 119.600 0.187 0.000 2.106 164 M HA 0.413 4.893 4.480 -0.000 0.000 0.288 164 M C -1.092 175.453 176.300 0.408 0.000 0.941 164 M CA -0.413 55.073 55.300 0.311 0.000 0.934 164 M CB 1.809 34.586 32.600 0.295 0.000 1.551 164 M HN 0.109 nan 8.290 nan 0.000 0.437 165 L N 4.400 125.863 121.223 0.400 0.000 2.354 165 L HA 0.741 5.081 4.340 -0.000 0.000 0.269 165 L C -2.305 174.714 176.870 0.248 0.000 1.005 165 L CA -2.138 52.891 54.840 0.314 0.000 0.819 165 L CB 1.875 44.093 42.059 0.265 0.000 1.311 165 L HN 0.357 nan 8.230 nan 0.000 0.423 166 P HA 0.157 nan 4.420 nan 0.000 0.276 166 P C -1.234 176.232 177.300 0.277 0.000 1.230 166 P CA 0.103 63.093 63.100 -0.183 0.000 0.776 166 P CB 0.858 32.210 31.700 -0.579 0.000 0.888 167 F N 2.621 122.673 119.950 0.171 0.000 2.604 167 F HA 0.409 4.936 4.527 -0.000 0.000 0.316 167 F C -1.927 174.095 175.800 0.369 0.000 1.136 167 F CA -0.851 57.337 58.000 0.314 0.000 0.989 167 F CB 1.929 41.138 39.000 0.349 0.000 1.258 167 F HN 0.115 nan 8.300 nan 0.000 0.451 168 D N 4.548 124.793 120.400 -0.258 0.000 2.505 168 D HA 0.448 5.088 4.640 -0.000 0.000 0.250 168 D C 0.384 176.349 176.300 -0.557 0.000 1.164 168 D CA -0.003 53.891 54.000 -0.178 0.000 0.870 168 D CB 2.143 43.215 40.800 0.452 0.000 1.160 168 D HN 0.762 nan 8.370 nan 0.000 0.549 169 A N 2.526 124.871 122.820 -0.792 0.000 2.216 169 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 169 A C 1.742 179.207 177.584 -0.198 0.000 1.160 169 A CA 1.348 53.122 52.037 -0.438 0.000 0.725 169 A CB -0.218 18.627 19.000 -0.260 0.000 0.784 169 A HN 0.509 nan 8.150 nan 0.000 0.472 170 S N -1.380 114.123 115.700 -0.328 0.000 2.527 170 S HA 0.257 4.727 4.470 -0.000 0.000 0.222 170 S C -0.038 174.307 174.600 -0.426 0.000 0.985 170 S CA -0.205 57.753 58.200 -0.403 0.000 0.921 170 S CB -0.301 62.551 63.200 -0.579 0.000 0.772 170 S HN 0.229 nan 8.310 nan 0.000 0.529 171 F N 2.354 122.345 119.950 0.068 0.000 2.426 171 F HA 0.500 5.027 4.527 -0.000 0.000 0.348 171 F C 0.765 176.600 175.800 0.058 0.000 1.124 171 F CA -1.963 56.074 58.000 0.062 0.000 1.008 171 F CB 1.306 40.340 39.000 0.056 0.000 1.139 171 F HN -0.099 nan 8.300 nan 0.000 0.452 172 D N 0.543 121.095 120.400 0.253 0.000 2.120 172 D HA -0.019 4.621 4.640 -0.000 0.000 0.202 172 D C 1.022 177.292 176.300 -0.050 0.000 0.972 172 D CA 1.458 55.551 54.000 0.155 0.000 0.837 172 D CB 0.246 41.216 40.800 0.283 0.000 0.989 172 D HN 0.571 nan 8.370 nan 0.000 0.469 173 T N -3.537 111.024 114.554 0.011 0.000 2.864 173 T HA 0.633 4.983 4.350 -0.000 0.000 0.289 173 T C 1.084 175.735 174.700 -0.083 0.000 1.082 173 T CA -0.238 61.819 62.100 -0.072 0.000 1.009 173 T CB 2.037 70.892 68.868 -0.021 0.000 1.234 173 T HN -0.083 nan 8.240 nan 0.000 0.526 174 A N 1.589 124.333 122.820 -0.126 0.000 1.917 174 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 174 A C 1.928 179.416 177.584 -0.160 0.000 1.182 174 A CA 1.943 53.874 52.037 -0.176 0.000 0.633 174 A CB -1.199 17.713 19.000 -0.147 0.000 0.819 174 A HN 0.958 nan 8.150 nan 0.000 0.448 175 N N -1.005 117.639 118.700 -0.093 0.000 2.421 175 N HA -0.035 4.705 4.740 -0.000 0.000 0.201 175 N C -0.196 175.279 175.510 -0.058 0.000 1.198 175 N CA 0.692 53.696 53.050 -0.077 0.000 0.838 175 N CB 0.007 38.470 38.487 -0.041 0.000 1.011 175 N HN 0.377 nan 8.380 nan 0.000 0.463 176 D N 0.896 121.260 120.400 -0.061 0.000 2.338 176 D HA 0.088 4.728 4.640 -0.000 0.000 0.208 176 D C 0.934 177.200 176.300 -0.057 0.000 0.997 176 D CA -0.131 53.888 54.000 0.032 0.000 0.880 176 D CB 0.982 41.888 40.800 0.177 0.000 0.980 176 D HN 0.425 nan 8.370 nan 0.000 0.509 177 I N 2.699 123.007 120.570 -0.436 0.000 2.598 177 I HA -0.007 4.162 4.170 -0.000 0.000 0.284 177 I C 0.175 176.086 176.117 -0.344 0.000 1.140 177 I CA -0.544 60.226 61.300 -0.883 0.000 1.420 177 I CB 0.601 37.942 38.000 -1.098 0.000 1.387 177 I HN -0.121 nan 8.210 nan 0.000 0.553 178 D N 6.085 126.375 120.400 -0.185 0.000 2.358 178 D HA 0.007 4.647 4.640 -0.000 0.000 0.244 178 D C 0.444 176.686 176.300 -0.096 0.000 1.163 178 D CA -0.445 53.511 54.000 -0.072 0.000 0.945 178 D CB 1.080 41.888 40.800 0.014 0.000 1.152 178 D HN 0.604 nan 8.370 nan 0.000 0.451 179 E N 0.348 120.512 120.200 -0.060 0.000 2.097 179 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 179 E C 1.688 178.258 176.600 -0.051 0.000 1.000 179 E CA 1.368 57.737 56.400 -0.052 0.000 0.804 179 E CB -0.000 29.681 29.700 -0.031 0.000 0.740 179 E HN 0.687 nan 8.360 nan 0.000 0.454 180 E N 0.138 120.313 120.200 -0.043 0.000 2.023 180 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 180 E C 2.144 178.695 176.600 -0.081 0.000 1.003 180 E CA 2.312 58.687 56.400 -0.042 0.000 0.809 180 E CB -0.087 29.599 29.700 -0.024 0.000 0.755 180 E HN 0.278 nan 8.360 nan 0.000 0.449 181 T N -1.054 113.424 114.554 -0.128 0.000 2.881 181 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 181 T C 1.880 176.404 174.700 -0.294 0.000 1.068 181 T CA 1.464 63.382 62.100 -0.303 0.000 1.131 181 T CB -0.236 68.421 68.868 -0.352 0.000 0.871 181 T HN 0.120 nan 8.240 nan 0.000 0.479 182 K N 1.270 121.574 120.400 -0.160 0.000 2.097 182 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 182 K C 1.456 178.057 176.600 0.001 0.000 1.049 182 K CA 1.387 57.637 56.287 -0.062 0.000 0.933 182 K CB -0.058 32.399 32.500 -0.072 0.000 0.717 182 K HN 0.324 nan 8.250 nan 0.000 0.442 183 N N 1.023 119.714 118.700 -0.016 0.000 2.230 183 N HA -0.049 4.691 4.740 -0.000 0.000 0.202 183 N C -0.376 175.146 175.510 0.021 0.000 1.119 183 N CA -0.016 53.040 53.050 0.010 0.000 0.851 183 N CB -0.071 38.416 38.487 0.000 0.000 0.990 183 N HN 0.217 nan 8.380 nan 0.000 0.497 184 N N 1.622 120.332 118.700 0.016 0.000 2.454 184 N HA -0.077 4.663 4.740 -0.000 0.000 0.254 184 N C 1.324 176.889 175.510 0.091 0.000 1.228 184 N CA -0.068 53.010 53.050 0.046 0.000 0.900 184 N CB 0.951 39.460 38.487 0.038 0.000 1.089 184 N HN -0.168 nan 8.380 nan 0.000 0.449 185 K N 2.400 122.836 120.400 0.060 0.000 2.107 185 K HA -0.188 4.132 4.320 -0.000 0.000 0.211 185 K C 1.137 177.762 176.600 0.041 0.000 1.049 185 K CA 1.742 58.055 56.287 0.043 0.000 0.927 185 K CB 0.067 32.581 32.500 0.023 0.000 0.714 185 K HN 0.545 nan 8.250 nan 0.000 0.452 186 R N -0.976 119.556 120.500 0.054 0.000 2.240 186 R HA -0.014 4.326 4.340 -0.000 0.000 0.203 186 R C 1.559 177.766 176.300 -0.156 0.000 1.011 186 R CA 0.982 57.049 56.100 -0.054 0.000 1.007 186 R CB -0.267 29.948 30.300 -0.143 0.000 0.911 186 R HN 0.382 nan 8.270 nan 0.000 0.468 187 Y N 0.323 120.546 120.300 -0.128 0.000 2.507 187 Y HA 0.204 4.754 4.550 -0.000 0.000 0.263 187 Y C 1.799 177.659 175.900 -0.067 0.000 1.093 187 Y CA -0.474 57.520 58.100 -0.178 0.000 1.285 187 Y CB -0.262 38.087 38.460 -0.185 0.000 1.115 187 Y HN 0.073 nan 8.280 nan 0.000 0.533 188 N N 0.949 119.724 118.700 0.125 0.000 2.027 188 N HA -0.253 4.487 4.740 -0.000 0.000 0.200 188 N C 1.546 177.102 175.510 0.078 0.000 1.042 188 N CA 2.190 55.295 53.050 0.091 0.000 0.871 188 N CB -0.375 38.149 38.487 0.061 0.000 1.063 188 N HN 0.370 nan 8.380 nan 0.000 0.438 189 M N 0.478 120.111 119.600 0.054 0.000 2.740 189 M HA 0.199 4.679 4.480 -0.000 0.000 0.230 189 M C -0.500 175.833 176.300 0.056 0.000 1.100 189 M CA 0.813 56.146 55.300 0.055 0.000 1.047 189 M CB -0.273 32.359 32.600 0.053 0.000 1.652 189 M HN 0.020 nan 8.290 nan 0.000 0.528 190 L N 1.225 122.482 121.223 0.058 0.000 2.333 190 L HA 0.652 4.992 4.340 -0.000 0.000 0.263 190 L C -0.524 176.485 176.870 0.233 0.000 1.014 190 L CA -0.954 53.923 54.840 0.062 0.000 0.820 190 L CB 2.191 44.175 42.059 -0.125 0.000 1.352 190 L HN 0.291 nan 8.230 nan 0.000 0.421 191 Q N -0.148 119.805 119.800 0.255 0.000 2.630 191 Q HA 0.403 4.743 4.340 -0.000 0.000 0.295 191 Q C -1.102 174.989 176.000 0.151 0.000 0.944 191 Q CA -1.038 54.897 55.803 0.220 0.000 0.766 191 Q CB 1.629 30.416 28.738 0.082 0.000 1.471 191 Q HN 0.564 nan 8.270 nan 0.000 0.416 192 N N -0.024 118.647 118.700 -0.049 0.000 2.738 192 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 192 N C -0.640 174.905 175.510 0.060 0.000 1.047 192 N CA 1.495 54.513 53.050 -0.052 0.000 0.707 192 N CB -1.376 37.111 38.487 0.001 0.000 0.937 192 N HN 0.764 nan 8.380 nan 0.000 0.545 193 Y N -2.256 118.103 120.300 0.099 0.000 2.531 193 Y HA 0.284 4.834 4.550 -0.000 0.000 0.249 193 Y C 1.245 177.299 175.900 0.257 0.000 1.168 193 Y CA -0.192 58.019 58.100 0.185 0.000 1.226 193 Y CB -0.201 38.346 38.460 0.145 0.000 1.177 193 Y HN 0.086 nan 8.280 nan 0.000 0.527 194 T N -2.203 112.385 114.554 0.055 0.000 2.874 194 T HA 0.300 4.649 4.350 -0.000 0.000 0.281 194 T C 1.250 176.082 174.700 0.221 0.000 0.994 194 T CA -0.529 61.655 62.100 0.139 0.000 1.015 194 T CB 1.252 70.103 68.868 -0.027 0.000 1.028 194 T HN 0.295 nan 8.240 nan 0.000 0.523 195 I N 0.444 121.161 120.570 0.245 0.000 2.151 195 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 195 I C 2.874 178.973 176.117 -0.030 0.000 1.080 195 I CA 2.033 63.529 61.300 0.326 0.000 1.339 195 I CB -0.438 37.746 38.000 0.307 0.000 1.039 195 I HN 0.901 nan 8.210 nan 0.000 0.409 196 E N 0.984 120.923 120.200 -0.435 0.000 2.106 196 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 196 E C 1.608 178.062 176.600 -0.243 0.000 0.984 196 E CA 1.480 57.527 56.400 -0.588 0.000 0.806 196 E CB 0.067 29.337 29.700 -0.716 0.000 0.750 196 E HN 0.433 nan 8.360 nan 0.000 0.458 197 D N 0.338 120.649 120.400 -0.148 0.000 2.144 197 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 197 D C 2.157 178.416 176.300 -0.067 0.000 0.978 197 D CA 1.569 55.512 54.000 -0.095 0.000 0.833 197 D CB -0.100 40.646 40.800 -0.090 0.000 0.961 197 D HN 0.320 nan 8.370 nan 0.000 0.470 198 V N -0.528 119.380 119.914 -0.011 0.000 2.548 198 V HA -0.020 4.100 4.120 -0.000 0.000 0.249 198 V C 2.328 178.273 176.094 -0.248 0.000 1.055 198 V CA 1.492 63.766 62.300 -0.045 0.000 1.065 198 V CB -0.911 30.947 31.823 0.058 0.000 0.681 198 V HN 0.090 nan 8.190 nan 0.000 0.462 199 A N 1.351 123.922 122.820 -0.415 0.000 1.855 199 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 199 A C 2.114 179.474 177.584 -0.373 0.000 1.191 199 A CA 2.238 53.797 52.037 -0.797 0.000 0.613 199 A CB -1.155 17.277 19.000 -0.948 0.000 0.829 199 A HN 0.690 nan 8.150 nan 0.000 0.442 200 N N -0.209 118.362 118.700 -0.216 0.000 2.166 200 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 200 N C 1.734 177.208 175.510 -0.059 0.000 1.019 200 N CA 0.958 53.956 53.050 -0.086 0.000 0.856 200 N CB -0.150 38.298 38.487 -0.064 0.000 0.993 200 N HN 0.354 nan 8.380 nan 0.000 0.426 201 L N 1.628 122.800 121.223 -0.085 0.000 2.027 201 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 201 L C 1.952 178.791 176.870 -0.052 0.000 1.074 201 L CA 1.557 56.360 54.840 -0.061 0.000 0.745 201 L CB -0.705 41.332 42.059 -0.036 0.000 0.898 201 L HN 0.196 nan 8.230 nan 0.000 0.433 202 I N -0.699 119.841 120.570 -0.049 0.000 2.226 202 I HA -0.349 3.821 4.170 -0.000 0.000 0.245 202 I C 2.559 178.728 176.117 0.088 0.000 1.100 202 I CA 1.324 62.663 61.300 0.064 0.000 1.374 202 I CB -0.444 37.543 38.000 -0.022 0.000 1.057 202 I HN 0.387 nan 8.210 nan 0.000 0.413 203 H N 1.006 120.021 119.070 -0.092 0.000 2.321 203 H HA -0.248 4.308 4.556 -0.000 0.000 0.300 203 H C 2.214 177.496 175.328 -0.077 0.000 1.087 203 H CA 2.201 58.204 56.048 -0.075 0.000 1.319 203 H CB -0.171 29.524 29.762 -0.111 0.000 1.379 203 H HN 0.336 nan 8.280 nan 0.000 0.501 204 Q N 0.114 119.816 119.800 -0.164 0.000 2.170 204 Q HA -0.128 4.212 4.340 -0.000 0.000 0.203 204 Q C 1.604 177.446 176.000 -0.263 0.000 0.976 204 Q CA 1.626 57.289 55.803 -0.234 0.000 0.858 204 Q CB 0.121 28.774 28.738 -0.141 0.000 0.907 204 Q HN 0.457 nan 8.270 nan 0.000 0.433 205 K N -1.429 118.778 120.400 -0.322 0.000 2.334 205 K HA 0.011 4.331 4.320 -0.000 0.000 0.195 205 K C 0.414 176.558 176.600 -0.759 0.000 1.045 205 K CA 0.494 56.429 56.287 -0.586 0.000 1.004 205 K CB 0.609 32.606 32.500 -0.838 0.000 0.837 205 K HN 0.240 nan 8.250 nan 0.000 0.510 206 Y N -0.499 119.770 120.300 -0.051 0.000 2.610 206 Y HA 0.252 4.802 4.550 -0.000 0.000 0.254 206 Y C 0.893 176.779 175.900 -0.024 0.000 1.110 206 Y CA -0.064 58.019 58.100 -0.029 0.000 1.238 206 Y CB 1.150 39.606 38.460 -0.006 0.000 1.322 206 Y HN 0.135 nan 8.280 nan 0.000 0.547 207 G N 1.341 110.166 108.800 0.042 0.000 2.584 207 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.229 207 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.229 207 G C -0.449 174.593 174.900 0.238 0.000 1.320 207 G CA -0.747 44.388 45.100 0.058 0.000 0.891 207 G HN 0.121 nan 8.290 nan 0.000 0.573 208 K N 0.312 120.843 120.400 0.218 0.000 2.295 208 K HA 0.500 4.820 4.320 -0.000 0.000 0.270 208 K C 0.917 177.584 176.600 0.112 0.000 1.011 208 K CA 0.579 56.960 56.287 0.157 0.000 0.953 208 K CB 0.788 33.350 32.500 0.103 0.000 0.956 208 K HN 0.709 nan 8.250 nan 0.000 0.477 209 I N -1.125 119.503 120.570 0.097 0.000 3.237 209 I HA 0.369 4.539 4.170 -0.000 0.000 0.308 209 I C 0.196 176.352 176.117 0.066 0.000 1.093 209 I CA -0.916 60.435 61.300 0.085 0.000 1.001 209 I CB 1.792 39.861 38.000 0.114 0.000 1.245 209 I HN 0.586 nan 8.210 nan 0.000 0.485 210 N N 1.556 120.284 118.700 0.048 0.000 2.116 210 N HA 0.303 5.043 4.740 -0.000 0.000 0.230 210 N C -0.805 174.714 175.510 0.016 0.000 1.326 210 N CA -0.176 52.891 53.050 0.029 0.000 0.867 210 N CB 0.730 39.226 38.487 0.016 0.000 1.174 210 N HN 0.719 nan 8.380 nan 0.000 0.506 211 M N 1.230 120.845 119.600 0.025 0.000 2.271 211 M HA 0.380 4.860 4.480 -0.000 0.000 0.285 211 M C -1.997 174.310 176.300 0.011 0.000 1.059 211 M CA -0.763 54.538 55.300 0.002 0.000 0.940 211 M CB 2.998 35.590 32.600 -0.014 0.000 1.636 211 M HN -0.018 nan 8.290 nan 0.000 0.460 212 L N 4.453 125.663 121.223 -0.022 0.000 2.381 212 L HA 0.790 5.129 4.340 -0.000 0.000 0.274 212 L C -1.623 175.190 176.870 -0.095 0.000 0.988 212 L CA -0.550 54.252 54.840 -0.064 0.000 0.824 212 L CB 2.072 44.076 42.059 -0.092 0.000 1.263 212 L HN 0.502 nan 8.230 nan 0.000 0.410 213 V N 4.758 124.582 119.914 -0.149 0.000 2.444 213 V HA 0.358 4.478 4.120 -0.000 0.000 0.294 213 V C -0.617 175.381 176.094 -0.160 0.000 1.022 213 V CA -0.624 61.597 62.300 -0.132 0.000 0.850 213 V CB 1.286 33.029 31.823 -0.133 0.000 0.992 213 V HN 0.766 nan 8.190 nan 0.000 0.426 214 H N 3.903 122.875 119.070 -0.165 0.000 2.690 214 H HA 0.381 4.937 4.556 -0.000 0.000 0.289 214 H C -0.244 175.019 175.328 -0.108 0.000 1.089 214 H CA 0.045 56.010 56.048 -0.138 0.000 1.299 214 H CB 1.528 31.231 29.762 -0.100 0.000 1.405 214 H HN 0.602 nan 8.280 nan 0.000 0.463 215 S N 6.858 122.386 115.700 -0.287 0.000 2.499 215 S HA 0.292 4.762 4.470 -0.000 0.000 0.238 215 S C -0.900 173.568 174.600 -0.221 0.000 1.205 215 S CA -0.710 57.391 58.200 -0.165 0.000 1.203 215 S CB -1.003 62.124 63.200 -0.123 0.000 0.954 215 S HN 0.631 nan 8.310 nan 0.000 0.484 216 L N -0.476 120.535 121.223 -0.353 0.000 2.393 216 L HA 1.121 5.461 4.340 -0.000 0.000 0.260 216 L C -0.824 175.957 176.870 -0.149 0.000 1.002 216 L CA -0.923 53.745 54.840 -0.287 0.000 0.818 216 L CB 1.577 43.407 42.059 -0.382 0.000 1.369 216 L HN 0.085 nan 8.230 nan 0.000 0.412 217 A N 1.470 124.196 122.820 -0.156 0.000 2.604 217 A HA 0.880 5.200 4.320 -0.000 0.000 0.295 217 A C -1.592 175.873 177.584 -0.199 0.000 1.067 217 A CA -0.427 51.544 52.037 -0.110 0.000 0.683 217 A CB 1.782 20.757 19.000 -0.041 0.000 1.281 217 A HN 0.858 nan 8.150 nan 0.000 0.407 218 N N -0.965 117.622 118.700 -0.189 0.000 2.846 218 N HA 0.660 5.400 4.740 -0.000 0.000 0.248 218 N C -1.471 173.942 175.510 -0.161 0.000 1.097 218 N CA 0.599 53.519 53.050 -0.216 0.000 1.013 218 N CB 2.032 40.314 38.487 -0.341 0.000 1.686 218 N HN 1.695 nan 8.380 nan 0.000 0.520 219 A N 2.566 125.306 122.820 -0.134 0.000 2.485 219 A HA 0.369 4.689 4.320 -0.000 0.000 0.285 219 A C 0.423 177.962 177.584 -0.074 0.000 1.045 219 A CA -0.551 51.419 52.037 -0.112 0.000 0.792 219 A CB 0.892 19.802 19.000 -0.151 0.000 1.307 219 A HN 0.672 nan 8.150 nan 0.000 0.406 220 K N 0.883 121.258 120.400 -0.041 0.000 2.103 220 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 220 K C 0.488 177.077 176.600 -0.018 0.000 1.048 220 K CA 1.799 58.078 56.287 -0.013 0.000 0.930 220 K CB 0.181 32.684 32.500 0.005 0.000 0.716 220 K HN 0.787 nan 8.250 nan 0.000 0.444 221 E N 0.610 120.794 120.200 -0.027 0.000 2.499 221 E HA 0.005 4.355 4.350 -0.000 0.000 0.207 221 E C 0.849 177.418 176.600 -0.051 0.000 1.034 221 E CA -0.203 56.182 56.400 -0.024 0.000 1.098 221 E CB 0.755 30.453 29.700 -0.004 0.000 1.148 221 E HN -0.009 nan 8.360 nan 0.000 0.447 222 V N 0.865 120.729 119.914 -0.083 0.000 2.568 222 V HA -0.319 3.801 4.120 -0.000 0.000 0.253 222 V C 1.811 177.839 176.094 -0.110 0.000 1.072 222 V CA 2.002 64.220 62.300 -0.138 0.000 1.084 222 V CB -0.086 31.633 31.823 -0.174 0.000 0.676 222 V HN 0.406 nan 8.190 nan 0.000 0.469 223 Q N -0.456 119.306 119.800 -0.063 0.000 2.364 223 Q HA -0.031 4.309 4.340 -0.000 0.000 0.207 223 Q C 0.599 176.582 176.000 -0.028 0.000 0.970 223 Q CA 0.698 56.478 55.803 -0.038 0.000 0.888 223 Q CB 0.100 28.830 28.738 -0.015 0.000 0.951 223 Q HN 0.597 nan 8.270 nan 0.000 0.469 224 K N 1.688 122.071 120.400 -0.029 0.000 2.098 224 K HA 0.130 4.450 4.320 -0.000 0.000 0.258 224 K C -0.656 175.933 176.600 -0.018 0.000 0.973 224 K CA -0.680 55.598 56.287 -0.015 0.000 0.898 224 K CB 0.949 33.446 32.500 -0.005 0.000 1.057 224 K HN -0.005 nan 8.250 nan 0.000 0.447 225 D N 0.575 120.972 120.400 -0.005 0.000 2.354 225 D HA 0.007 4.647 4.640 -0.000 0.000 0.247 225 D C 1.194 177.503 176.300 0.015 0.000 1.138 225 D CA -0.567 53.434 54.000 0.002 0.000 0.958 225 D CB 0.658 41.463 40.800 0.009 0.000 1.144 225 D HN 0.298 nan 8.370 nan 0.000 0.458 226 L N -0.010 121.230 121.223 0.030 0.000 2.010 226 L HA -0.239 4.101 4.340 -0.000 0.000 0.219 226 L C 2.334 179.222 176.870 0.030 0.000 1.077 226 L CA 1.507 56.379 54.840 0.052 0.000 0.773 226 L CB -0.380 41.718 42.059 0.065 0.000 0.892 226 L HN 0.576 nan 8.230 nan 0.000 0.436 227 L N -0.342 120.890 121.223 0.015 0.000 2.081 227 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 227 L C 1.339 178.206 176.870 -0.004 0.000 1.080 227 L CA 1.926 56.766 54.840 0.000 0.000 0.754 227 L CB -0.334 41.726 42.059 0.001 0.000 0.893 227 L HN 0.461 nan 8.230 nan 0.000 0.433 228 N N -1.637 117.065 118.700 0.003 0.000 2.268 228 N HA 0.019 4.758 4.740 -0.000 0.000 0.204 228 N C -0.230 175.284 175.510 0.006 0.000 1.124 228 N CA -0.038 53.013 53.050 0.001 0.000 0.838 228 N CB 0.462 38.950 38.487 0.002 0.000 0.994 228 N HN 0.090 nan 8.380 nan 0.000 0.489 229 T N 0.411 114.975 114.554 0.016 0.000 2.869 229 T HA 0.240 4.590 4.350 -0.000 0.000 0.295 229 T C 0.670 175.383 174.700 0.022 0.000 0.987 229 T CA -0.608 61.512 62.100 0.034 0.000 1.109 229 T CB 0.956 69.874 68.868 0.083 0.000 0.932 229 T HN 0.198 nan 8.240 nan 0.000 0.518 230 S N 2.933 118.649 115.700 0.027 0.000 2.645 230 S HA 0.291 4.761 4.470 -0.000 0.000 0.266 230 S C 1.387 176.005 174.600 0.030 0.000 1.258 230 S CA -0.896 57.312 58.200 0.014 0.000 0.990 230 S CB 1.042 64.251 63.200 0.016 0.000 0.967 230 S HN 0.769 nan 8.310 nan 0.000 0.556 231 R N 0.989 121.492 120.500 0.004 0.000 2.073 231 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 231 R C 2.354 178.698 176.300 0.074 0.000 1.134 231 R CA 1.795 57.902 56.100 0.013 0.000 0.952 231 R CB -0.468 29.824 30.300 -0.013 0.000 0.850 231 R HN 0.860 nan 8.270 nan 0.000 0.433 232 K N -0.531 119.897 120.400 0.047 0.000 2.032 232 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 232 K C 1.933 178.568 176.600 0.057 0.000 1.048 232 K CA 1.937 58.251 56.287 0.045 0.000 0.927 232 K CB -0.479 32.037 32.500 0.027 0.000 0.712 232 K HN 0.348 nan 8.250 nan 0.000 0.441 233 G N -0.235 108.601 108.800 0.060 0.000 2.408 233 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 233 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 233 G C 1.389 176.337 174.900 0.080 0.000 1.150 233 G CA 0.826 45.957 45.100 0.052 0.000 0.776 233 G HN 0.483 nan 8.290 nan 0.000 0.542 234 Y N 1.002 121.289 120.300 -0.021 0.000 2.163 234 Y HA 0.023 4.573 4.550 -0.000 0.000 0.288 234 Y C 2.550 178.440 175.900 -0.016 0.000 1.136 234 Y CA 1.315 59.403 58.100 -0.020 0.000 1.147 234 Y CB -0.137 38.315 38.460 -0.014 0.000 0.987 234 Y HN 0.081 nan 8.280 nan 0.000 0.509 235 L N 0.007 121.347 121.223 0.194 0.000 2.201 235 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 235 L C 1.974 178.841 176.870 -0.004 0.000 1.105 235 L CA 1.698 56.589 54.840 0.085 0.000 0.775 235 L CB -0.545 41.572 42.059 0.097 0.000 0.913 235 L HN 0.300 nan 8.230 nan 0.000 0.440 236 D N 0.145 120.542 120.400 -0.005 0.000 2.149 236 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 236 D C 2.207 178.466 176.300 -0.069 0.000 0.972 236 D CA 1.160 55.141 54.000 -0.032 0.000 0.835 236 D CB 0.221 41.010 40.800 -0.019 0.000 0.966 236 D HN 0.228 nan 8.370 nan 0.000 0.476 237 A N -0.043 122.719 122.820 -0.097 0.000 1.930 237 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 237 A C 2.274 179.775 177.584 -0.138 0.000 1.175 237 A CA 0.839 52.794 52.037 -0.136 0.000 0.627 237 A CB -0.734 18.159 19.000 -0.178 0.000 0.815 237 A HN 0.355 nan 8.150 nan 0.000 0.443 238 L N -0.922 120.201 121.223 -0.167 0.000 2.072 238 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 238 L C 2.930 179.790 176.870 -0.017 0.000 1.079 238 L CA 1.354 56.122 54.840 -0.120 0.000 0.752 238 L CB -0.322 41.643 42.059 -0.156 0.000 0.906 238 L HN 0.496 nan 8.230 nan 0.000 0.436 239 S N -0.069 115.622 115.700 -0.015 0.000 2.353 239 S HA -0.220 4.250 4.470 -0.000 0.000 0.222 239 S C 2.055 176.680 174.600 0.043 0.000 1.035 239 S CA 1.675 59.892 58.200 0.029 0.000 1.025 239 S CB 0.037 63.222 63.200 -0.025 0.000 0.902 239 S HN 0.210 nan 8.310 nan 0.000 0.440 240 K N 0.955 121.336 120.400 -0.032 0.000 2.076 240 K HA 0.227 4.547 4.320 -0.000 0.000 0.204 240 K C 2.357 178.941 176.600 -0.028 0.000 1.051 240 K CA 1.443 57.688 56.287 -0.071 0.000 0.949 240 K CB -0.337 32.072 32.500 -0.152 0.000 0.726 240 K HN 0.291 nan 8.250 nan 0.000 0.443 241 S N -0.524 115.162 115.700 -0.023 0.000 2.478 241 S HA 0.092 4.562 4.470 -0.000 0.000 0.222 241 S C 1.540 176.164 174.600 0.040 0.000 1.008 241 S CA 0.583 58.796 58.200 0.022 0.000 0.928 241 S CB 0.288 63.472 63.200 -0.026 0.000 0.781 241 S HN 0.125 nan 8.310 nan 0.000 0.518 242 S N -0.184 115.524 115.700 0.013 0.000 2.811 242 S HA 0.203 4.673 4.470 -0.000 0.000 0.237 242 S C 1.415 176.005 174.600 -0.018 0.000 1.038 242 S CA -0.252 57.933 58.200 -0.025 0.000 0.881 242 S CB -0.589 62.602 63.200 -0.016 0.000 0.815 242 S HN 0.480 nan 8.310 nan 0.000 0.582 243 Y N 3.931 124.220 120.300 -0.019 0.000 2.256 243 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 243 Y C 2.553 178.480 175.900 0.045 0.000 1.155 243 Y CA 1.483 59.589 58.100 0.009 0.000 1.203 243 Y CB -0.586 37.884 38.460 0.017 0.000 0.980 243 Y HN 0.382 nan 8.280 nan 0.000 0.530 244 S N -0.234 115.505 115.700 0.066 0.000 2.402 244 S HA -0.272 4.198 4.470 -0.000 0.000 0.233 244 S C 1.938 176.573 174.600 0.058 0.000 1.030 244 S CA 1.498 59.769 58.200 0.119 0.000 1.003 244 S CB -1.113 62.226 63.200 0.231 0.000 0.813 244 S HN 0.484 nan 8.310 nan 0.000 0.477 245 L N 1.591 122.738 121.223 -0.126 0.000 2.027 245 L HA 0.183 4.523 4.340 -0.000 0.000 0.206 245 L C 2.234 178.989 176.870 -0.191 0.000 1.074 245 L CA 1.396 56.090 54.840 -0.244 0.000 0.745 245 L CB -0.629 41.134 42.059 -0.493 0.000 0.898 245 L HN 0.328 nan 8.230 nan 0.000 0.433 246 I N -1.109 119.278 120.570 -0.305 0.000 2.163 246 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 246 I C 2.685 178.632 176.117 -0.284 0.000 1.085 246 I CA 1.597 62.704 61.300 -0.321 0.000 1.347 246 I CB -0.601 37.120 38.000 -0.466 0.000 1.044 246 I HN 0.348 nan 8.210 nan 0.000 0.408 247 S N 0.901 116.361 115.700 -0.399 0.000 2.356 247 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 247 S C 2.109 176.844 174.600 0.225 0.000 1.032 247 S CA 1.262 59.443 58.200 -0.033 0.000 1.005 247 S CB -0.332 62.937 63.200 0.115 0.000 0.867 247 S HN 0.310 nan 8.310 nan 0.000 0.449 248 L N 0.658 121.996 121.223 0.192 0.000 2.043 248 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 248 L C 2.735 179.751 176.870 0.243 0.000 1.075 248 L CA 1.473 56.474 54.840 0.270 0.000 0.752 248 L CB -0.625 41.504 42.059 0.117 0.000 0.891 248 L HN 0.489 nan 8.230 nan 0.000 0.432 249 C N -0.681 118.664 119.300 0.074 0.000 2.432 249 C HA -0.190 4.270 4.460 -0.000 0.000 0.277 249 C C 2.848 177.830 174.990 -0.013 0.000 1.249 249 C CA 0.818 59.846 59.018 0.016 0.000 1.725 249 C CB -0.697 27.012 27.740 -0.051 0.000 2.028 249 C HN 0.455 nan 8.230 nan 0.000 0.477 250 K N -0.438 119.930 120.400 -0.054 0.000 2.074 250 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 250 K C 1.728 178.168 176.600 -0.266 0.000 1.048 250 K CA 2.002 58.169 56.287 -0.200 0.000 0.926 250 K CB -0.275 32.048 32.500 -0.296 0.000 0.713 250 K HN 0.620 nan 8.250 nan 0.000 0.444 251 Y N -1.229 119.104 120.300 0.055 0.000 2.397 251 Y HA 0.016 4.566 4.550 -0.000 0.000 0.292 251 Y C 1.798 177.640 175.900 -0.097 0.000 1.115 251 Y CA 0.623 58.720 58.100 -0.004 0.000 1.208 251 Y CB -0.012 38.469 38.460 0.034 0.000 1.046 251 Y HN -0.011 nan 8.280 nan 0.000 0.552 252 F N -1.946 118.031 119.950 0.044 0.000 2.512 252 F HA -0.076 4.451 4.527 -0.000 0.000 0.296 252 F C 2.276 178.003 175.800 -0.121 0.000 1.110 252 F CA 0.429 58.409 58.000 -0.033 0.000 1.446 252 F CB -0.286 38.712 39.000 -0.004 0.000 1.092 252 F HN -0.169 nan 8.300 nan 0.000 0.554 253 V N 0.822 120.705 119.914 -0.053 0.000 2.568 253 V HA -0.327 3.793 4.120 -0.000 0.000 0.253 253 V C 1.393 177.327 176.094 -0.267 0.000 1.072 253 V CA 2.367 64.498 62.300 -0.281 0.000 1.084 253 V CB -0.533 30.916 31.823 -0.623 0.000 0.676 253 V HN 0.348 nan 8.190 nan 0.000 0.469 254 N N 0.412 118.989 118.700 -0.205 0.000 2.457 254 N HA 0.053 4.793 4.740 -0.000 0.000 0.180 254 N C 1.303 176.673 175.510 -0.232 0.000 1.050 254 N CA 1.467 54.411 53.050 -0.177 0.000 0.906 254 N CB -0.128 38.261 38.487 -0.163 0.000 0.968 254 N HN 0.774 nan 8.380 nan 0.000 0.445 255 I N -3.348 117.077 120.570 -0.243 0.000 3.927 255 I HA 0.350 4.520 4.170 -0.000 0.000 0.332 255 I C -0.414 175.656 176.117 -0.078 0.000 1.485 255 I CA -0.182 60.954 61.300 -0.274 0.000 1.131 255 I CB 0.077 37.872 38.000 -0.340 0.000 1.092 255 I HN -0.132 nan 8.210 nan 0.000 0.410 256 M N 1.587 121.158 119.600 -0.047 0.000 2.436 256 M HA 0.487 4.967 4.480 -0.000 0.000 0.331 256 M C -0.255 176.053 176.300 0.013 0.000 1.135 256 M CA -0.504 54.801 55.300 0.008 0.000 0.987 256 M CB 2.326 34.934 32.600 0.014 0.000 1.687 256 M HN 0.031 nan 8.290 nan 0.000 0.445 257 K N 1.744 122.161 120.400 0.029 0.000 2.138 257 K HA 0.398 4.718 4.320 -0.000 0.000 0.251 257 K C -2.450 174.173 176.600 0.037 0.000 1.015 257 K CA -1.474 54.833 56.287 0.033 0.000 0.917 257 K CB -0.036 32.483 32.500 0.032 0.000 1.021 257 K HN 0.262 nan 8.250 nan 0.000 0.485 258 P HA 0.010 nan 4.420 nan 0.000 0.272 258 P C -0.890 176.426 177.300 0.027 0.000 1.230 258 P CA 0.139 63.266 63.100 0.045 0.000 0.788 258 P CB 0.506 32.228 31.700 0.037 0.000 0.949 259 Q N -2.182 117.632 119.800 0.023 0.000 2.460 259 Q HA -0.159 4.181 4.340 -0.000 0.000 0.248 259 Q C -0.167 175.831 176.000 -0.003 0.000 0.847 259 Q CA 0.685 56.491 55.803 0.006 0.000 1.214 259 Q CB -2.322 26.416 28.738 -0.000 0.000 1.523 259 Q HN 0.661 nan 8.270 nan 0.000 0.602 260 S N -0.931 114.772 115.700 0.005 0.000 2.645 260 S HA 0.632 5.101 4.470 -0.000 0.000 0.266 260 S C 0.092 174.682 174.600 -0.017 0.000 1.258 260 S CA -0.447 57.751 58.200 -0.004 0.000 0.990 260 S CB 2.269 65.474 63.200 0.009 0.000 0.967 260 S HN 0.223 nan 8.310 nan 0.000 0.556 261 S N -0.377 115.306 115.700 -0.028 0.000 2.542 261 S HA 0.727 5.197 4.470 -0.000 0.000 0.293 261 S C -1.082 173.494 174.600 -0.041 0.000 1.089 261 S CA -0.899 57.276 58.200 -0.043 0.000 0.961 261 S CB 0.252 63.410 63.200 -0.069 0.000 1.062 261 S HN 0.637 nan 8.310 nan 0.000 0.483 262 I N 4.766 125.309 120.570 -0.045 0.000 2.545 262 I HA 0.582 4.752 4.170 -0.000 0.000 0.292 262 I C -0.595 175.490 176.117 -0.053 0.000 1.040 262 I CA -0.881 60.389 61.300 -0.049 0.000 1.068 262 I CB 1.882 39.854 38.000 -0.046 0.000 1.251 262 I HN 0.671 nan 8.210 nan 0.000 0.424 263 I N 2.262 122.801 120.570 -0.053 0.000 2.865 263 I HA 0.841 5.011 4.170 -0.000 0.000 0.302 263 I C -0.524 175.572 176.117 -0.035 0.000 1.140 263 I CA -0.383 60.886 61.300 -0.051 0.000 1.021 263 I CB 2.418 40.385 38.000 -0.054 0.000 1.233 263 I HN 0.615 nan 8.210 nan 0.000 0.427 264 S N 4.547 120.224 115.700 -0.039 0.000 2.697 264 S HA 0.748 5.218 4.470 -0.000 0.000 0.289 264 S C -1.234 173.352 174.600 -0.023 0.000 1.149 264 S CA -0.888 57.314 58.200 0.004 0.000 0.850 264 S CB 2.014 65.174 63.200 -0.066 0.000 1.151 264 S HN 0.621 nan 8.310 nan 0.000 0.491 265 L N 1.378 122.610 121.223 0.015 0.000 2.334 265 L HA 0.762 5.102 4.340 -0.000 0.000 0.276 265 L C 0.368 177.240 176.870 0.005 0.000 1.014 265 L CA -0.139 54.682 54.840 -0.033 0.000 0.815 265 L CB 1.443 43.477 42.059 -0.041 0.000 1.268 265 L HN 1.072 nan 8.230 nan 0.000 0.428 266 T N 1.526 116.068 114.554 -0.021 0.000 2.804 266 T HA 0.635 4.985 4.350 -0.000 0.000 0.290 266 T C -1.818 172.944 174.700 0.103 0.000 1.099 266 T CA -0.278 61.841 62.100 0.032 0.000 1.011 266 T CB 1.738 70.587 68.868 -0.031 0.000 1.291 266 T HN 0.382 nan 8.240 nan 0.000 0.523 267 Y N 0.208 120.482 120.300 -0.044 0.000 2.524 267 Y HA 0.441 4.991 4.550 -0.000 0.000 0.347 267 Y C 0.793 176.684 175.900 -0.015 0.000 1.005 267 Y CA -0.982 57.085 58.100 -0.055 0.000 1.025 267 Y CB 1.562 39.933 38.460 -0.149 0.000 1.275 267 Y HN 0.918 nan 8.280 nan 0.000 0.460 268 H N 3.477 122.151 119.070 -0.661 0.000 2.518 268 H HA -0.074 4.482 4.556 -0.000 0.000 0.294 268 H C 1.716 176.783 175.328 -0.434 0.000 1.083 268 H CA 1.746 57.542 56.048 -0.420 0.000 1.264 268 H CB 0.076 29.651 29.762 -0.312 0.000 1.370 268 H HN 0.720 nan 8.280 nan 0.000 0.560 269 A N -0.416 122.013 122.820 -0.652 0.000 2.186 269 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 269 A C 2.521 180.008 177.584 -0.161 0.000 1.159 269 A CA 1.465 53.293 52.037 -0.348 0.000 0.680 269 A CB -0.676 18.121 19.000 -0.339 0.000 0.787 269 A HN 0.624 nan 8.150 nan 0.000 0.467 270 S N -1.236 114.380 115.700 -0.139 0.000 2.414 270 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 270 S C 1.757 176.295 174.600 -0.103 0.000 1.022 270 S CA 1.062 59.227 58.200 -0.058 0.000 0.958 270 S CB -0.166 63.023 63.200 -0.019 0.000 0.797 270 S HN 0.551 nan 8.310 nan 0.000 0.493 271 Q N 0.621 120.292 119.800 -0.216 0.000 2.349 271 Q HA 0.369 4.708 4.340 -0.000 0.000 0.209 271 Q C -0.019 175.811 176.000 -0.283 0.000 0.920 271 Q CA 0.813 56.476 55.803 -0.233 0.000 0.901 271 Q CB 0.183 28.780 28.738 -0.235 0.000 1.021 271 Q HN 0.430 nan 8.270 nan 0.000 0.519 272 K N 0.543 120.698 120.400 -0.408 0.000 2.426 272 K HA 0.355 4.675 4.320 -0.000 0.000 0.251 272 K C -0.731 175.774 176.600 -0.158 0.000 0.941 272 K CA -0.804 55.329 56.287 -0.257 0.000 0.808 272 K CB 2.823 35.154 32.500 -0.282 0.000 1.265 272 K HN -0.040 nan 8.250 nan 0.000 0.432 273 V N 1.031 120.911 119.914 -0.058 0.000 2.530 273 V HA 0.453 4.573 4.120 -0.000 0.000 0.282 273 V C -0.242 175.870 176.094 0.031 0.000 1.048 273 V CA -0.442 61.855 62.300 -0.006 0.000 0.997 273 V CB 0.966 32.801 31.823 0.019 0.000 0.987 273 V HN 0.457 nan 8.190 nan 0.000 0.477 274 V N 4.334 124.290 119.914 0.069 0.000 2.409 274 V HA 0.706 4.826 4.120 -0.000 0.000 0.290 274 V C -2.564 173.623 176.094 0.155 0.000 1.017 274 V CA -2.069 60.326 62.300 0.158 0.000 0.841 274 V CB 0.920 32.906 31.823 0.272 0.000 1.003 274 V HN 0.870 nan 8.190 nan 0.000 0.426 275 P HA 0.535 nan 4.420 nan 0.000 0.271 275 P C 1.039 178.399 177.300 0.100 0.000 1.216 275 P CA 1.453 64.612 63.100 0.098 0.000 0.771 275 P CB 1.204 32.950 31.700 0.075 0.000 0.864 276 G N 2.006 110.816 108.800 0.016 0.000 2.307 276 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.210 276 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.210 276 G C -0.084 174.660 174.900 -0.260 0.000 1.005 276 G CA -0.529 44.525 45.100 -0.076 0.000 0.634 276 G HN 0.505 nan 8.290 nan 0.000 0.496 277 Y N 3.434 123.494 120.300 -0.399 0.000 2.667 277 Y HA 0.534 5.084 4.550 -0.000 0.000 0.340 277 Y C 1.166 176.972 175.900 -0.156 0.000 1.303 277 Y CA 0.242 58.125 58.100 -0.362 0.000 1.769 277 Y CB -0.201 38.122 38.460 -0.228 0.000 1.804 277 Y HN 0.386 nan 8.280 nan 0.000 0.451 278 G N 0.372 109.047 108.800 -0.207 0.000 2.736 278 G HA2 0.437 4.397 3.960 -0.000 0.000 0.229 278 G HA3 0.437 4.397 3.960 -0.000 0.000 0.229 278 G C 0.797 175.599 174.900 -0.163 0.000 1.380 278 G CA -0.470 44.554 45.100 -0.126 0.000 1.040 278 G HN 0.905 nan 8.290 nan 0.000 0.568 279 G N -2.083 106.671 108.800 -0.077 0.000 2.175 279 G HA2 0.219 4.179 3.960 -0.000 0.000 0.265 279 G HA3 0.219 4.179 3.960 -0.000 0.000 0.265 279 G C 1.488 176.358 174.900 -0.051 0.000 0.979 279 G CA 1.292 46.356 45.100 -0.061 0.000 0.663 279 G HN 2.521 nan 8.290 nan 0.000 0.533 280 G N -1.716 107.066 108.800 -0.031 0.000 2.157 280 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.239 280 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.239 280 G C 1.167 175.972 174.900 -0.159 0.000 0.982 280 G CA 1.041 46.096 45.100 -0.074 0.000 0.650 280 G HN 0.605 nan 8.290 nan 0.000 0.527 281 M N 1.603 121.094 119.600 -0.182 0.000 2.175 281 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 281 M C 2.868 179.214 176.300 0.077 0.000 1.063 281 M CA 2.332 57.509 55.300 -0.204 0.000 1.119 281 M CB -1.243 30.963 32.600 -0.658 0.000 1.377 281 M HN 0.730 nan 8.290 nan 0.000 0.415 282 S N -0.431 115.387 115.700 0.196 0.000 2.382 282 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 282 S C 2.033 176.704 174.600 0.118 0.000 1.027 282 S CA 1.629 60.002 58.200 0.288 0.000 0.991 282 S CB -0.671 62.672 63.200 0.239 0.000 0.823 282 S HN 0.424 nan 8.310 nan 0.000 0.469 283 S N 2.914 118.640 115.700 0.045 0.000 2.356 283 S HA 0.051 4.521 4.470 -0.000 0.000 0.223 283 S C 2.399 176.966 174.600 -0.055 0.000 1.032 283 S CA 1.083 59.276 58.200 -0.011 0.000 1.005 283 S CB -1.028 62.110 63.200 -0.104 0.000 0.867 283 S HN 0.797 nan 8.310 nan 0.000 0.449 284 A N 2.193 124.955 122.820 -0.097 0.000 1.908 284 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 284 A C 2.084 179.663 177.584 -0.008 0.000 1.181 284 A CA 1.417 53.408 52.037 -0.077 0.000 0.627 284 A CB -0.402 18.545 19.000 -0.088 0.000 0.818 284 A HN 0.231 nan 8.150 nan 0.000 0.445 285 K N -0.124 120.308 120.400 0.054 0.000 2.097 285 K HA 0.013 4.333 4.320 -0.000 0.000 0.205 285 K C 2.210 178.826 176.600 0.026 0.000 1.050 285 K CA 1.279 57.607 56.287 0.068 0.000 0.938 285 K CB -0.834 31.753 32.500 0.146 0.000 0.718 285 K HN 0.470 nan 8.250 nan 0.000 0.442 286 A N 1.358 124.192 122.820 0.024 0.000 1.898 286 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 286 A C 2.409 179.995 177.584 0.003 0.000 1.181 286 A CA 1.942 53.986 52.037 0.011 0.000 0.620 286 A CB -0.556 18.454 19.000 0.018 0.000 0.819 286 A HN 0.275 nan 8.150 nan 0.000 0.442 287 A N -0.370 122.449 122.820 -0.001 0.000 1.877 287 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 287 A C 2.158 179.732 177.584 -0.016 0.000 1.186 287 A CA 1.649 53.684 52.037 -0.003 0.000 0.620 287 A CB -0.756 18.239 19.000 -0.008 0.000 0.822 287 A HN 0.662 nan 8.150 nan 0.000 0.443 288 L N -0.009 121.195 121.223 -0.032 0.000 2.013 288 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 288 L C 2.322 179.159 176.870 -0.054 0.000 1.073 288 L CA 2.557 57.359 54.840 -0.064 0.000 0.753 288 L CB -0.442 41.573 42.059 -0.073 0.000 0.890 288 L HN 0.542 nan 8.230 nan 0.000 0.432 289 E N -1.443 118.736 120.200 -0.034 0.000 2.072 289 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 289 E C 2.271 178.860 176.600 -0.018 0.000 0.985 289 E CA 1.282 57.664 56.400 -0.030 0.000 0.801 289 E CB -0.156 29.531 29.700 -0.020 0.000 0.750 289 E HN 0.545 nan 8.360 nan 0.000 0.452 290 S N 0.636 116.330 115.700 -0.010 0.000 2.368 290 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 290 S C 1.471 176.071 174.600 0.000 0.000 1.029 290 S CA 1.283 59.482 58.200 -0.002 0.000 0.988 290 S CB -0.137 63.066 63.200 0.005 0.000 0.838 290 S HN 0.147 nan 8.310 nan 0.000 0.462 291 D N 0.804 121.201 120.400 -0.005 0.000 2.178 291 D HA -0.036 4.604 4.640 -0.000 0.000 0.202 291 D C 1.966 178.263 176.300 -0.005 0.000 0.974 291 D CA 1.221 55.221 54.000 -0.000 0.000 0.841 291 D CB -0.828 39.960 40.800 -0.020 0.000 0.953 291 D HN 0.395 nan 8.370 nan 0.000 0.478 292 T N 0.758 115.296 114.554 -0.025 0.000 2.746 292 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 292 T C 2.002 176.701 174.700 -0.002 0.000 1.039 292 T CA 0.916 63.000 62.100 -0.027 0.000 1.142 292 T CB 0.066 68.909 68.868 -0.042 0.000 0.866 292 T HN 0.171 nan 8.240 nan 0.000 0.444 293 R N 0.238 120.739 120.500 0.002 0.000 2.066 293 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 293 R C 2.538 178.853 176.300 0.025 0.000 1.131 293 R CA 1.019 57.124 56.100 0.009 0.000 0.955 293 R CB -0.694 29.605 30.300 -0.002 0.000 0.851 293 R HN 0.237 nan 8.270 nan 0.000 0.432 294 V N 1.678 121.610 119.914 0.030 0.000 2.343 294 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 294 V C 2.284 178.451 176.094 0.122 0.000 1.051 294 V CA 1.632 63.965 62.300 0.056 0.000 1.036 294 V CB -0.410 31.464 31.823 0.085 0.000 0.654 294 V HN 0.287 nan 8.190 nan 0.000 0.451 295 L N 0.022 121.317 121.223 0.120 0.000 2.141 295 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 295 L C 2.690 179.623 176.870 0.105 0.000 1.094 295 L CA 1.226 56.151 54.840 0.142 0.000 0.763 295 L CB -0.757 41.339 42.059 0.063 0.000 0.908 295 L HN 0.351 nan 8.230 nan 0.000 0.437 296 A N -0.418 122.444 122.820 0.069 0.000 1.933 296 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 296 A C 2.186 179.809 177.584 0.065 0.000 1.175 296 A CA 1.579 53.648 52.037 0.053 0.000 0.628 296 A CB -0.768 18.255 19.000 0.039 0.000 0.814 296 A HN 0.485 nan 8.150 nan 0.000 0.444 297 Y N 0.237 120.492 120.300 -0.074 0.000 2.133 297 Y HA -0.234 4.316 4.550 -0.000 0.000 0.287 297 Y C 2.538 178.372 175.900 -0.110 0.000 1.134 297 Y CA 2.166 60.184 58.100 -0.136 0.000 1.133 297 Y CB -0.534 37.773 38.460 -0.254 0.000 0.987 297 Y HN 0.465 nan 8.280 nan 0.000 0.502 298 H N 0.152 119.164 119.070 -0.096 0.000 2.293 298 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 298 H C 2.487 177.788 175.328 -0.044 0.000 1.082 298 H CA 2.024 57.981 56.048 -0.152 0.000 1.308 298 H CB -0.686 29.093 29.762 0.029 0.000 1.375 298 H HN 0.373 nan 8.280 nan 0.000 0.495 299 L N -0.159 121.171 121.223 0.179 0.000 2.083 299 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 299 L C 2.761 179.712 176.870 0.135 0.000 1.083 299 L CA 1.128 56.094 54.840 0.209 0.000 0.752 299 L CB -0.736 41.385 42.059 0.103 0.000 0.899 299 L HN 0.304 nan 8.230 nan 0.000 0.433 300 G N -0.525 108.290 108.800 0.026 0.000 2.394 300 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.214 300 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.214 300 G C 1.745 176.603 174.900 -0.069 0.000 1.176 300 G CA 0.093 45.185 45.100 -0.013 0.000 0.786 300 G HN 0.117 nan 8.290 nan 0.000 0.533 301 R N 0.654 121.050 120.500 -0.173 0.000 2.075 301 R HA 0.027 4.367 4.340 -0.000 0.000 0.232 301 R C 2.155 178.336 176.300 -0.198 0.000 1.126 301 R CA 1.281 57.251 56.100 -0.215 0.000 0.963 301 R CB -0.930 29.135 30.300 -0.392 0.000 0.858 301 R HN 0.527 nan 8.270 nan 0.000 0.435 302 N N -1.104 117.456 118.700 -0.234 0.000 2.402 302 N HA -0.031 4.709 4.740 -0.000 0.000 0.174 302 N C 0.582 175.721 175.510 -0.620 0.000 1.027 302 N CA 0.572 53.351 53.050 -0.452 0.000 0.891 302 N CB 0.214 38.325 38.487 -0.628 0.000 1.016 302 N HN 0.209 nan 8.380 nan 0.000 0.439 303 Y N -0.388 119.884 120.300 -0.047 0.000 2.527 303 Y HA 0.265 4.815 4.550 -0.000 0.000 0.247 303 Y C 0.147 176.028 175.900 -0.031 0.000 1.138 303 Y CA -0.622 57.457 58.100 -0.034 0.000 1.228 303 Y CB 0.266 38.710 38.460 -0.027 0.000 1.252 303 Y HN -0.115 nan 8.280 nan 0.000 0.531 304 N N 1.256 119.997 118.700 0.069 0.000 2.740 304 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 304 N C -1.067 174.474 175.510 0.052 0.000 1.062 304 N CA 0.431 53.502 53.050 0.035 0.000 0.704 304 N CB -1.232 37.264 38.487 0.016 0.000 0.968 304 N HN 0.416 nan 8.380 nan 0.000 0.547 305 I N 0.504 121.120 120.570 0.077 0.000 2.493 305 I HA 0.369 4.539 4.170 -0.000 0.000 0.298 305 I C 0.712 176.843 176.117 0.022 0.000 0.998 305 I CA -0.832 60.496 61.300 0.047 0.000 1.137 305 I CB 1.611 39.640 38.000 0.049 0.000 1.310 305 I HN 0.028 nan 8.210 nan 0.000 0.445 306 R N 5.400 125.899 120.500 -0.003 0.000 2.536 306 R HA 0.755 5.095 4.340 -0.000 0.000 0.279 306 R C -0.923 175.363 176.300 -0.022 0.000 1.001 306 R CA -0.820 55.270 56.100 -0.015 0.000 1.027 306 R CB 2.305 32.583 30.300 -0.036 0.000 1.096 306 R HN 0.526 nan 8.270 nan 0.000 0.502 307 I N 1.257 121.814 120.570 -0.022 0.000 2.649 307 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 307 I C -1.616 174.481 176.117 -0.032 0.000 1.222 307 I CA -0.502 60.779 61.300 -0.031 0.000 1.046 307 I CB 1.725 39.709 38.000 -0.025 0.000 1.272 307 I HN 0.651 nan 8.210 nan 0.000 0.425 308 N N 3.439 122.113 118.700 -0.043 0.000 2.697 308 N HA 0.485 5.225 4.740 -0.000 0.000 0.272 308 N C -1.518 173.960 175.510 -0.054 0.000 1.381 308 N CA -0.527 52.498 53.050 -0.041 0.000 0.797 308 N CB 2.460 40.925 38.487 -0.038 0.000 1.523 308 N HN 0.477 nan 8.380 nan 0.000 0.518 309 T N 0.309 114.827 114.554 -0.060 0.000 2.893 309 T HA 0.625 4.975 4.350 -0.000 0.000 0.293 309 T C -1.006 173.632 174.700 -0.104 0.000 1.027 309 T CA -0.498 61.554 62.100 -0.080 0.000 0.988 309 T CB 0.656 69.473 68.868 -0.084 0.000 1.043 309 T HN 0.277 nan 8.240 nan 0.000 0.461 310 I N 3.335 123.833 120.570 -0.119 0.000 2.321 310 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 310 I C 0.388 176.380 176.117 -0.207 0.000 0.998 310 I CA -0.567 60.641 61.300 -0.155 0.000 1.227 310 I CB 1.835 39.748 38.000 -0.145 0.000 1.368 310 I HN 0.483 nan 8.210 nan 0.000 0.466 311 S N 6.014 121.523 115.700 -0.318 0.000 2.464 311 S HA 0.588 5.058 4.470 -0.000 0.000 0.313 311 S C 0.123 174.606 174.600 -0.196 0.000 1.078 311 S CA -0.605 57.374 58.200 -0.368 0.000 1.096 311 S CB 0.028 62.647 63.200 -0.968 0.000 1.032 311 S HN 0.654 nan 8.310 nan 0.000 0.498 312 A N 3.856 126.618 122.820 -0.097 0.000 2.287 312 A HA 0.777 5.097 4.320 -0.000 0.000 0.273 312 A C 0.911 178.608 177.584 0.188 0.000 1.091 312 A CA -0.194 51.813 52.037 -0.050 0.000 0.817 312 A CB 0.075 18.853 19.000 -0.368 0.000 1.069 312 A HN 0.834 nan 8.150 nan 0.000 0.492 313 G N -0.638 108.291 108.800 0.216 0.000 2.525 313 G HA2 0.541 4.501 3.960 -0.000 0.000 0.287 313 G HA3 0.541 4.501 3.960 -0.000 0.000 0.287 313 G C -2.758 172.313 174.900 0.286 0.000 1.350 313 G CA -1.314 43.950 45.100 0.274 0.000 1.039 313 G HN 0.557 nan 8.290 nan 0.000 0.513 314 P HA 0.347 nan 4.420 nan 0.000 0.271 314 P C -0.894 176.434 177.300 0.046 0.000 1.216 314 P CA -0.177 62.970 63.100 0.079 0.000 0.771 314 P CB 1.139 32.842 31.700 0.006 0.000 0.864 315 L N 2.675 123.880 121.223 -0.030 0.000 2.436 315 L HA 0.396 4.736 4.340 -0.000 0.000 0.268 315 L C -0.052 176.728 176.870 -0.152 0.000 0.974 315 L CA -0.703 54.038 54.840 -0.165 0.000 0.826 315 L CB 1.968 43.711 42.059 -0.528 0.000 1.291 315 L HN 0.134 nan 8.230 nan 0.000 0.406 316 K N 3.272 123.593 120.400 -0.131 0.000 2.121 316 K HA 0.286 4.606 4.320 -0.000 0.000 0.235 316 K C -0.242 176.294 176.600 -0.107 0.000 1.200 316 K CA 0.040 56.267 56.287 -0.100 0.000 1.115 316 K CB -0.097 32.353 32.500 -0.084 0.000 1.474 316 K HN 0.772 nan 8.250 nan 0.000 0.295 317 S N 1.254 116.889 115.700 -0.107 0.000 2.767 317 S HA 0.302 4.772 4.470 -0.000 0.000 0.300 317 S C 1.093 175.663 174.600 -0.051 0.000 1.123 317 S CA -0.943 57.197 58.200 -0.101 0.000 0.992 317 S CB 1.667 64.789 63.200 -0.130 0.000 1.138 317 S HN 0.614 nan 8.310 nan 0.000 0.550 318 R N -0.103 120.373 120.500 -0.039 0.000 2.070 318 R HA -0.053 4.287 4.340 -0.000 0.000 0.233 318 R C 2.436 178.733 176.300 -0.004 0.000 1.137 318 R CA 1.494 57.588 56.100 -0.011 0.000 0.945 318 R CB -1.142 29.161 30.300 0.004 0.000 0.845 318 R HN 0.826 nan 8.270 nan 0.000 0.430 319 A N 0.734 123.544 122.820 -0.016 0.000 1.908 319 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 319 A C 2.331 179.913 177.584 -0.004 0.000 1.181 319 A CA 1.842 53.867 52.037 -0.021 0.000 0.627 319 A CB -0.772 18.207 19.000 -0.036 0.000 0.818 319 A HN 0.547 nan 8.150 nan 0.000 0.445 320 A N -1.140 121.687 122.820 0.011 0.000 1.933 320 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 320 A C 2.257 179.886 177.584 0.074 0.000 1.175 320 A CA 2.234 54.305 52.037 0.057 0.000 0.628 320 A CB -1.200 17.820 19.000 0.033 0.000 0.814 320 A HN 0.433 nan 8.150 nan 0.000 0.444 321 T N 0.165 114.740 114.554 0.035 0.000 2.915 321 T HA 0.076 4.426 4.350 -0.000 0.000 0.269 321 T C 2.067 176.792 174.700 0.042 0.000 1.071 321 T CA 1.120 63.242 62.100 0.037 0.000 1.132 321 T CB -0.293 68.585 68.868 0.016 0.000 0.878 321 T HN 0.581 nan 8.240 nan 0.000 0.479 322 A N 1.421 124.256 122.820 0.026 0.000 2.067 322 A HA 0.105 4.425 4.320 -0.000 0.000 0.219 322 A C 1.561 179.149 177.584 0.007 0.000 1.158 322 A CA 0.633 52.678 52.037 0.013 0.000 0.661 322 A CB -0.726 18.272 19.000 -0.004 0.000 0.801 322 A HN 0.573 nan 8.150 nan 0.000 0.452 323 I N 1.749 122.330 120.570 0.018 0.000 2.848 323 I HA -0.065 4.105 4.170 -0.000 0.000 0.274 323 I C 0.514 176.676 176.117 0.075 0.000 1.049 323 I CA -0.302 60.999 61.300 0.002 0.000 2.038 323 I CB -1.080 36.915 38.000 -0.008 0.000 1.403 323 I HN 0.292 nan 8.210 nan 0.000 0.847 324 N N 3.983 122.716 118.700 0.055 0.000 2.386 324 N HA -0.064 4.676 4.740 -0.000 0.000 0.273 324 N C -0.233 175.328 175.510 0.084 0.000 1.331 324 N CA 0.790 53.885 53.050 0.075 0.000 0.891 324 N CB 0.531 39.048 38.487 0.050 0.000 1.139 324 N HN 0.313 nan 8.380 nan 0.000 0.487 367 T N -2.402 112.274 114.554 0.203 0.000 0.541 367 T HA -0.344 4.006 4.350 -0.000 0.000 0.774 367 T C 0.079 174.849 174.700 0.117 0.000 0.992 367 T CA 0.666 62.845 62.100 0.131 0.000 4.077 367 T CB -0.909 68.000 68.868 0.069 0.000 2.303 367 T HN 0.840 nan 8.240 nan 0.000 0.398 368 F N 2.697 122.677 119.950 0.051 0.000 2.065 368 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 368 F C 2.265 178.111 175.800 0.076 0.000 1.112 368 F CA 1.953 60.007 58.000 0.090 0.000 1.212 368 F CB -0.478 38.583 39.000 0.101 0.000 0.975 368 F HN 0.723 nan 8.300 nan 0.000 0.476 369 I N 1.234 121.735 120.570 -0.116 0.000 2.194 369 I HA -0.336 3.834 4.170 -0.000 0.000 0.246 369 I C 2.061 177.991 176.117 -0.312 0.000 1.093 369 I CA 1.969 63.119 61.300 -0.250 0.000 1.355 369 I CB -0.833 37.141 38.000 -0.044 0.000 1.046 369 I HN 0.220 nan 8.210 nan 0.000 0.413 370 D N -0.997 119.196 120.400 -0.346 0.000 2.144 370 D HA -0.249 4.391 4.640 -0.000 0.000 0.199 370 D C 1.988 177.990 176.300 -0.496 0.000 0.984 370 D CA 1.419 55.126 54.000 -0.488 0.000 0.834 370 D CB -0.374 39.939 40.800 -0.813 0.000 0.955 370 D HN 0.467 nan 8.370 nan 0.000 0.465 371 Y N 1.903 121.849 120.300 -0.590 0.000 2.133 371 Y HA -0.137 4.413 4.550 -0.000 0.000 0.287 371 Y C 2.365 178.170 175.900 -0.157 0.000 1.134 371 Y CA 1.695 59.659 58.100 -0.226 0.000 1.133 371 Y CB -0.513 37.914 38.460 -0.055 0.000 0.987 371 Y HN -0.066 nan 8.280 nan 0.000 0.502 372 A N 0.561 123.157 122.820 -0.373 0.000 1.908 372 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 372 A C 2.333 179.811 177.584 -0.177 0.000 1.181 372 A CA 2.170 53.995 52.037 -0.353 0.000 0.627 372 A CB -1.233 17.451 19.000 -0.526 0.000 0.818 372 A HN 0.600 nan 8.150 nan 0.000 0.445 373 I N -0.764 119.695 120.570 -0.185 0.000 2.179 373 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 373 I C 2.583 178.644 176.117 -0.094 0.000 1.088 373 I CA 1.853 63.088 61.300 -0.108 0.000 1.357 373 I CB -0.349 37.581 38.000 -0.117 0.000 1.051 373 I HN 0.590 nan 8.210 nan 0.000 0.409 374 E N 0.577 120.704 120.200 -0.122 0.000 2.110 374 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 374 E C 2.272 178.796 176.600 -0.126 0.000 0.988 374 E CA 1.362 57.704 56.400 -0.097 0.000 0.804 374 E CB -0.264 29.418 29.700 -0.030 0.000 0.745 374 E HN 0.503 nan 8.360 nan 0.000 0.458 375 Y N 0.491 120.624 120.300 -0.279 0.000 2.242 375 Y HA -0.124 4.426 4.550 -0.000 0.000 0.291 375 Y C 2.566 178.420 175.900 -0.077 0.000 1.137 375 Y CA 1.693 59.670 58.100 -0.205 0.000 1.181 375 Y CB -0.374 37.868 38.460 -0.363 0.000 0.989 375 Y HN 0.112 nan 8.280 nan 0.000 0.527 376 S N -0.162 115.600 115.700 0.103 0.000 2.383 376 S HA -0.176 4.293 4.470 -0.000 0.000 0.227 376 S C 1.770 176.348 174.600 -0.037 0.000 1.026 376 S CA 1.575 59.826 58.200 0.084 0.000 0.981 376 S CB -0.321 62.932 63.200 0.089 0.000 0.818 376 S HN 0.656 nan 8.310 nan 0.000 0.472 377 E N 0.091 120.238 120.200 -0.089 0.000 2.347 377 E HA -0.004 4.346 4.350 -0.000 0.000 0.196 377 E C 1.859 178.336 176.600 -0.205 0.000 1.008 377 E CA 0.620 56.951 56.400 -0.115 0.000 0.852 377 E CB 0.100 29.743 29.700 -0.094 0.000 0.783 377 E HN 0.467 nan 8.360 nan 0.000 0.505 378 K N -0.644 119.534 120.400 -0.369 0.000 2.354 378 K HA 0.048 4.368 4.320 -0.000 0.000 0.194 378 K C 0.599 176.743 176.600 -0.760 0.000 1.045 378 K CA 0.385 56.304 56.287 -0.612 0.000 1.026 378 K CB 0.551 32.526 32.500 -0.876 0.000 0.866 378 K HN 0.101 nan 8.250 nan 0.000 0.530 379 Y N -0.281 119.851 120.300 -0.279 0.000 2.432 379 Y HA 0.356 4.906 4.550 -0.000 0.000 0.252 379 Y C 0.582 176.404 175.900 -0.129 0.000 1.097 379 Y CA -1.074 56.870 58.100 -0.259 0.000 1.250 379 Y CB 0.307 38.477 38.460 -0.484 0.000 1.245 379 Y HN -0.149 nan 8.280 nan 0.000 0.522 380 A N 1.432 124.268 122.820 0.026 0.000 2.425 380 A HA 0.219 4.539 4.320 -0.000 0.000 0.242 380 A C -1.409 176.184 177.584 0.015 0.000 1.077 380 A CA -0.867 51.191 52.037 0.035 0.000 0.781 380 A CB -0.003 19.013 19.000 0.026 0.000 1.020 380 A HN 0.105 nan 8.150 nan 0.000 0.494 381 P HA -0.074 nan 4.420 nan 0.000 0.216 381 P C -0.069 177.229 177.300 -0.003 0.000 1.150 381 P CA 0.946 64.049 63.100 0.005 0.000 0.837 381 P CB 0.097 31.798 31.700 0.001 0.000 0.786 382 L N -0.046 121.176 121.223 -0.003 0.000 2.272 382 L HA 0.256 4.596 4.340 -0.000 0.000 0.284 382 L C 0.349 177.211 176.870 -0.013 0.000 1.045 382 L CA -0.377 54.459 54.840 -0.007 0.000 0.842 382 L CB 0.534 42.592 42.059 -0.001 0.000 1.224 382 L HN -0.185 nan 8.230 nan 0.000 0.430 383 R N 3.995 124.479 120.500 -0.026 0.000 2.429 383 R HA 0.282 4.622 4.340 -0.000 0.000 0.302 383 R C -0.082 176.199 176.300 -0.032 0.000 1.268 383 R CA 0.050 56.125 56.100 -0.041 0.000 1.090 383 R CB 0.202 30.466 30.300 -0.060 0.000 1.102 383 R HN 0.667 nan 8.270 nan 0.000 0.522 384 Q N 0.645 120.432 119.800 -0.023 0.000 2.578 384 Q HA 0.329 4.669 4.340 -0.000 0.000 0.284 384 Q C -1.237 174.758 176.000 -0.008 0.000 0.960 384 Q CA -1.210 54.584 55.803 -0.014 0.000 0.809 384 Q CB 1.406 30.141 28.738 -0.005 0.000 1.462 384 Q HN 0.101 nan 8.270 nan 0.000 0.392 385 K N 1.224 121.620 120.400 -0.005 0.000 2.368 385 K HA 0.207 4.527 4.320 -0.000 0.000 0.282 385 K C -0.470 176.141 176.600 0.019 0.000 1.035 385 K CA -0.477 55.810 56.287 0.000 0.000 0.973 385 K CB 0.542 33.039 32.500 -0.004 0.000 0.957 385 K HN 0.455 nan 8.250 nan 0.000 0.474 386 L N 5.626 126.867 121.223 0.031 0.000 2.315 386 L HA 0.202 4.542 4.340 -0.000 0.000 0.283 386 L C -0.845 176.066 176.870 0.069 0.000 1.089 386 L CA 0.200 55.078 54.840 0.064 0.000 0.833 386 L CB 0.133 42.248 42.059 0.094 0.000 1.170 386 L HN 0.451 nan 8.230 nan 0.000 0.442 387 L N 3.855 125.126 121.223 0.080 0.000 2.360 387 L HA 0.414 4.754 4.340 -0.000 0.000 0.271 387 L C 1.547 178.505 176.870 0.146 0.000 1.057 387 L CA -0.204 54.683 54.840 0.079 0.000 0.803 387 L CB 1.605 43.704 42.059 0.066 0.000 1.207 387 L HN 0.803 nan 8.230 nan 0.000 0.445 388 S N -1.225 114.546 115.700 0.119 0.000 2.399 388 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 388 S C 1.635 176.377 174.600 0.238 0.000 1.022 388 S CA 1.415 59.749 58.200 0.222 0.000 0.983 388 S CB -0.739 62.521 63.200 0.100 0.000 0.803 388 S HN 0.883 nan 8.310 nan 0.000 0.480 389 T N -0.916 113.728 114.554 0.151 0.000 3.072 389 T HA 0.003 4.353 4.350 -0.000 0.000 0.266 389 T C 1.189 175.944 174.700 0.092 0.000 1.127 389 T CA 0.985 63.152 62.100 0.111 0.000 1.107 389 T CB -0.414 68.506 68.868 0.086 0.000 0.910 389 T HN 0.280 nan 8.240 nan 0.000 0.513 390 D N 1.150 121.613 120.400 0.105 0.000 2.149 390 D HA 0.061 4.700 4.640 -0.000 0.000 0.201 390 D C 1.810 178.148 176.300 0.064 0.000 0.972 390 D CA 0.602 54.648 54.000 0.077 0.000 0.835 390 D CB -0.110 40.738 40.800 0.080 0.000 0.966 390 D HN 0.353 nan 8.370 nan 0.000 0.476 391 I N 1.101 121.721 120.570 0.084 0.000 2.353 391 I HA -0.055 4.115 4.170 -0.000 0.000 0.248 391 I C 2.501 178.625 176.117 0.011 0.000 1.119 391 I CA 0.804 62.098 61.300 -0.010 0.000 1.417 391 I CB -0.774 37.116 38.000 -0.184 0.000 1.078 391 I HN -0.043 nan 8.210 nan 0.000 0.421 392 G N 0.047 108.885 108.800 0.062 0.000 2.459 392 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 392 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 392 G C 1.811 176.734 174.900 0.037 0.000 1.183 392 G CA 1.345 46.473 45.100 0.046 0.000 0.776 392 G HN 0.504 nan 8.290 nan 0.000 0.552 393 S N 0.146 115.873 115.700 0.044 0.000 2.399 393 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 393 S C 2.258 176.903 174.600 0.075 0.000 1.022 393 S CA 1.433 59.662 58.200 0.048 0.000 0.983 393 S CB -0.374 62.846 63.200 0.035 0.000 0.803 393 S HN 0.126 nan 8.310 nan 0.000 0.480 394 V N 2.416 122.368 119.914 0.065 0.000 2.379 394 V HA -0.029 4.091 4.120 -0.000 0.000 0.245 394 V C 3.145 179.311 176.094 0.121 0.000 1.044 394 V CA 1.421 63.783 62.300 0.104 0.000 1.036 394 V CB -1.511 30.346 31.823 0.056 0.000 0.664 394 V HN 0.650 nan 8.190 nan 0.000 0.453 395 A N -0.343 122.506 122.820 0.047 0.000 1.883 395 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 395 A C 2.572 180.170 177.584 0.023 0.000 1.186 395 A CA 2.402 54.447 52.037 0.013 0.000 0.624 395 A CB -0.976 18.015 19.000 -0.015 0.000 0.822 395 A HN 0.477 nan 8.150 nan 0.000 0.444 396 S N -1.435 114.291 115.700 0.043 0.000 2.365 396 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 396 S C 1.778 176.420 174.600 0.070 0.000 1.039 396 S CA 1.926 60.152 58.200 0.042 0.000 1.033 396 S CB -0.558 62.672 63.200 0.051 0.000 0.887 396 S HN 0.655 nan 8.310 nan 0.000 0.447 397 F N 1.843 121.783 119.950 -0.016 0.000 2.102 397 F HA 0.048 4.575 4.527 -0.000 0.000 0.298 397 F C 1.797 177.589 175.800 -0.013 0.000 1.105 397 F CA 1.450 59.442 58.000 -0.012 0.000 1.239 397 F CB -0.529 38.465 39.000 -0.009 0.000 0.991 397 F HN 0.202 nan 8.300 nan 0.000 0.474 398 L N -0.175 120.911 121.223 -0.228 0.000 2.201 398 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 398 L C 2.213 178.942 176.870 -0.235 0.000 1.105 398 L CA 0.795 55.447 54.840 -0.313 0.000 0.775 398 L CB -0.501 41.498 42.059 -0.100 0.000 0.913 398 L HN 0.240 nan 8.230 nan 0.000 0.440 399 L N -1.132 120.001 121.223 -0.149 0.000 2.418 399 L HA 0.026 4.366 4.340 -0.000 0.000 0.218 399 L C 1.543 178.346 176.870 -0.112 0.000 1.125 399 L CA -0.136 54.640 54.840 -0.107 0.000 0.835 399 L CB -0.156 41.864 42.059 -0.064 0.000 0.953 399 L HN 0.278 nan 8.230 nan 0.000 0.454 400 S N -1.030 114.582 115.700 -0.146 0.000 2.681 400 S HA 0.220 4.690 4.470 -0.000 0.000 0.270 400 S C 1.146 175.655 174.600 -0.153 0.000 1.209 400 S CA -0.715 57.417 58.200 -0.114 0.000 0.988 400 S CB 1.156 64.316 63.200 -0.067 0.000 1.006 400 S HN 0.073 nan 8.310 nan 0.000 0.558 401 R N 0.341 120.786 120.500 -0.092 0.000 2.280 401 R HA 0.020 4.360 4.340 -0.000 0.000 0.207 401 R C 1.287 177.534 176.300 -0.089 0.000 1.043 401 R CA 0.465 56.516 56.100 -0.080 0.000 1.006 401 R CB -0.364 29.913 30.300 -0.037 0.000 0.885 401 R HN 0.692 nan 8.270 nan 0.000 0.467 402 E N 0.239 120.381 120.200 -0.098 0.000 2.333 402 E HA -0.095 4.255 4.350 -0.000 0.000 0.198 402 E C 1.202 177.727 176.600 -0.124 0.000 1.007 402 E CA 1.128 57.517 56.400 -0.019 0.000 0.845 402 E CB 0.057 29.860 29.700 0.172 0.000 0.766 402 E HN 0.248 nan 8.360 nan 0.000 0.507 403 S N 0.169 115.633 115.700 -0.393 0.000 2.601 403 S HA 0.133 4.603 4.470 -0.000 0.000 0.244 403 S C 1.424 175.913 174.600 -0.185 0.000 1.001 403 S CA -0.537 57.422 58.200 -0.402 0.000 0.984 403 S CB 0.053 62.760 63.200 -0.823 0.000 0.842 403 S HN 0.242 nan 8.310 nan 0.000 0.474 404 R N 1.034 121.466 120.500 -0.114 0.000 2.185 404 R HA -0.080 4.260 4.340 -0.000 0.000 0.247 404 R C 1.609 177.885 176.300 -0.040 0.000 1.159 404 R CA 1.691 57.752 56.100 -0.066 0.000 0.988 404 R CB -0.803 29.474 30.300 -0.038 0.000 0.871 404 R HN 0.449 nan 8.270 nan 0.000 0.458 405 A N 1.033 123.839 122.820 -0.025 0.000 2.307 405 A HA 0.315 4.635 4.320 -0.000 0.000 0.218 405 A C 0.624 178.207 177.584 -0.001 0.000 1.228 405 A CA -0.247 51.787 52.037 -0.004 0.000 0.857 405 A CB 0.143 19.151 19.000 0.012 0.000 0.897 405 A HN 0.242 nan 8.150 nan 0.000 0.495 406 I N -0.277 120.282 120.570 -0.018 0.000 2.378 406 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 406 I C -0.111 175.993 176.117 -0.021 0.000 0.992 406 I CA -0.262 61.033 61.300 -0.008 0.000 1.154 406 I CB 2.085 40.084 38.000 -0.002 0.000 1.315 406 I HN 0.016 nan 8.210 nan 0.000 0.448 407 T N 3.097 117.647 114.554 -0.006 0.000 2.957 407 T HA 0.505 4.855 4.350 -0.000 0.000 0.336 407 T C 0.316 175.018 174.700 0.003 0.000 1.462 407 T CA 0.325 62.421 62.100 -0.007 0.000 1.073 407 T CB 1.462 70.328 68.868 -0.004 0.000 1.319 407 T HN 1.006 nan 8.240 nan 0.000 0.485 408 G N 2.425 111.225 108.800 0.000 0.000 2.162 408 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.260 408 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.260 408 G C -0.006 174.895 174.900 0.001 0.000 0.976 408 G CA 0.466 45.568 45.100 0.004 0.000 0.655 408 G HN 0.740 nan 8.290 nan 0.000 0.533 409 Q N 0.135 119.935 119.800 0.000 0.000 2.221 409 Q HA 0.601 4.941 4.340 -0.000 0.000 0.242 409 Q C -0.191 175.803 176.000 -0.010 0.000 0.940 409 Q CA -0.051 55.756 55.803 0.007 0.000 0.896 409 Q CB 1.302 30.052 28.738 0.022 0.000 1.226 409 Q HN 0.176 nan 8.270 nan 0.000 0.463 410 T N 2.308 116.860 114.554 -0.003 0.000 2.821 410 T HA 0.453 4.803 4.350 -0.000 0.000 0.307 410 T C 0.017 174.695 174.700 -0.036 0.000 1.034 410 T CA -0.451 61.614 62.100 -0.058 0.000 0.953 410 T CB 0.256 69.091 68.868 -0.054 0.000 0.968 410 T HN 0.247 nan 8.240 nan 0.000 0.462 411 I N 3.837 124.364 120.570 -0.072 0.000 2.321 411 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 411 I C -0.343 175.726 176.117 -0.080 0.000 0.998 411 I CA -0.920 60.380 61.300 -0.001 0.000 1.227 411 I CB 0.822 38.837 38.000 0.025 0.000 1.368 411 I HN 0.607 nan 8.210 nan 0.000 0.466 412 Y N 5.036 125.328 120.300 -0.013 0.000 2.336 412 Y HA 0.291 4.841 4.550 -0.000 0.000 0.335 412 Y C 0.495 176.380 175.900 -0.024 0.000 1.046 412 Y CA -0.271 57.812 58.100 -0.029 0.000 1.198 412 Y CB 1.287 39.714 38.460 -0.056 0.000 1.182 412 Y HN 0.229 nan 8.280 nan 0.000 0.502 413 V N 4.168 124.128 119.914 0.078 0.000 2.315 413 V HA 0.187 4.307 4.120 -0.000 0.000 0.265 413 V C -0.672 175.467 176.094 0.075 0.000 1.019 413 V CA -0.609 61.721 62.300 0.051 0.000 0.824 413 V CB 0.515 32.335 31.823 -0.005 0.000 1.072 413 V HN 0.874 nan 8.190 nan 0.000 0.448 414 D N 1.326 121.788 120.400 0.103 0.000 2.785 414 D HA 0.092 4.732 4.640 -0.000 0.000 0.324 414 D C 0.489 176.835 176.300 0.077 0.000 1.523 414 D CA -0.549 53.518 54.000 0.111 0.000 0.789 414 D CB -0.185 40.704 40.800 0.149 0.000 1.171 414 D HN 0.221 nan 8.370 nan 0.000 0.447 415 N N 0.749 119.482 118.700 0.056 0.000 2.713 415 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 415 N C 1.262 176.785 175.510 0.021 0.000 1.117 415 N CA 1.694 54.765 53.050 0.035 0.000 0.770 415 N CB -1.397 37.111 38.487 0.034 0.000 1.137 415 N HN 0.801 nan 8.380 nan 0.000 0.566 416 G N -0.518 108.292 108.800 0.016 0.000 2.179 416 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.260 416 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.260 416 G C 0.852 175.732 174.900 -0.033 0.000 0.977 416 G CA 0.444 45.533 45.100 -0.018 0.000 0.641 416 G HN 0.420 nan 8.290 nan 0.000 0.533 417 L N 1.069 122.291 121.223 -0.002 0.000 2.089 417 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 417 L C 2.854 179.688 176.870 -0.060 0.000 1.079 417 L CA 3.088 57.941 54.840 0.020 0.000 0.758 417 L CB -0.563 41.546 42.059 0.084 0.000 0.891 417 L HN 0.751 nan 8.230 nan 0.000 0.433 418 N N 0.711 119.277 118.700 -0.224 0.000 2.430 418 N HA -0.240 4.500 4.740 -0.000 0.000 0.186 418 N C 1.659 176.998 175.510 -0.285 0.000 1.032 418 N CA 1.612 54.378 53.050 -0.473 0.000 0.893 418 N CB -0.665 37.198 38.487 -1.040 0.000 0.957 418 N HN 0.661 nan 8.380 nan 0.000 0.442 419 I N -3.781 116.681 120.570 -0.179 0.000 3.251 419 I HA 0.159 4.329 4.170 -0.000 0.000 0.277 419 I C 0.129 176.238 176.117 -0.013 0.000 1.268 419 I CA -0.104 61.134 61.300 -0.103 0.000 1.449 419 I CB -0.137 37.812 38.000 -0.085 0.000 1.083 419 I HN -0.012 nan 8.210 nan 0.000 0.464 420 M N 0.597 120.210 119.600 0.023 0.000 2.235 420 M HA 0.179 4.659 4.480 -0.000 0.000 0.351 420 M C 0.226 176.635 176.300 0.182 0.000 1.178 420 M CA -0.075 55.276 55.300 0.085 0.000 1.143 420 M CB 1.047 33.694 32.600 0.079 0.000 1.530 420 M HN 0.193 nan 8.290 nan 0.000 0.461 421 F N 2.599 122.545 119.950 -0.007 0.000 2.536 421 F HA 0.416 4.943 4.527 -0.000 0.000 0.278 421 F C -0.203 175.591 175.800 -0.009 0.000 0.945 421 F CA 0.272 58.271 58.000 -0.002 0.000 1.244 421 F CB 0.375 39.370 39.000 -0.008 0.000 1.118 421 F HN 0.360 nan 8.300 nan 0.000 0.725 422 L N 3.681 124.788 121.223 -0.194 0.000 2.287 422 L HA 0.393 4.733 4.340 -0.000 0.000 0.287 422 L C -2.059 174.682 176.870 -0.214 0.000 1.022 422 L CA -1.986 52.653 54.840 -0.336 0.000 0.814 422 L CB 1.106 42.949 42.059 -0.359 0.000 1.217 422 L HN 0.071 nan 8.230 nan 0.000 0.420 423 P HA 0.121 nan 4.420 nan 0.000 0.273 423 P C -0.532 176.598 177.300 -0.282 0.000 1.250 423 P CA -0.398 62.397 63.100 -0.509 0.000 0.793 423 P CB 1.494 32.574 31.700 -1.033 0.000 1.011 424 D N -0.070 120.241 120.400 -0.147 0.000 2.041 424 D HA -0.056 4.584 4.640 -0.000 0.000 0.263 424 D C 0.534 176.852 176.300 0.030 0.000 1.038 424 D CA 0.783 54.789 54.000 0.010 0.000 0.903 424 D CB -0.690 40.174 40.800 0.106 0.000 1.013 424 D HN 0.516 nan 8.370 nan 0.000 0.408 425 D N 0.000 120.478 120.400 0.130 0.000 6.856 425 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 425 D CA 0.000 54.061 54.000 0.101 0.000 0.868 425 D CB 0.000 40.857 40.800 0.094 0.000 0.688 425 D HN 0.000 nan 8.370 nan 0.000 0.683