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 3bdm_1_0 DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.755 174.700 0.092 0.000 1.109 -8 T CA 0.000 62.170 62.100 0.117 0.000 1.349 -8 T CB 0.000 68.918 68.868 0.083 0.000 0.612 -7 Q N 2.187 122.069 119.800 0.136 0.000 3.156 -7 Q HA 0.817 5.157 4.340 -0.000 0.000 0.301 -7 Q C -1.235 174.620 176.000 -0.242 0.000 1.026 -7 Q CA -1.253 54.546 55.803 -0.007 0.000 0.827 -7 Q CB 1.755 30.512 28.738 0.032 0.000 1.490 -7 Q HN 0.595 nan 8.270 nan 0.000 0.492 -6 Q N -0.587 118.965 119.800 -0.413 0.000 2.268 -6 Q HA 0.526 4.866 4.340 -0.000 0.000 0.266 -6 Q C -2.801 172.816 176.000 -0.639 0.000 1.006 -6 Q CA -2.140 53.233 55.803 -0.718 0.000 0.824 -6 Q CB 2.106 30.605 28.738 -0.399 0.000 1.306 -6 Q HN 0.420 nan 8.270 nan 0.000 0.424 -5 P HA 0.034 nan 4.420 nan 0.000 0.266 -5 P C -0.482 176.660 177.300 -0.264 0.000 1.195 -5 P CA 0.101 62.903 63.100 -0.496 0.000 0.768 -5 P CB 1.456 32.832 31.700 -0.541 0.000 0.838 -4 I N 1.248 121.749 120.570 -0.116 0.000 3.674 -4 I HA 0.061 4.231 4.170 -0.000 0.000 0.248 -4 I C 0.459 176.600 176.117 0.041 0.000 1.134 -4 I CA 0.139 61.395 61.300 -0.074 0.000 1.519 -4 I CB 0.216 38.209 38.000 -0.012 0.000 1.598 -4 I HN 0.013 nan 8.210 nan 0.000 0.442 -3 V N 2.622 122.635 119.914 0.166 0.000 2.383 -3 V HA 0.323 4.443 4.120 -0.000 0.000 0.275 -3 V C -0.032 176.169 176.094 0.178 0.000 1.036 -3 V CA -0.170 62.289 62.300 0.265 0.000 0.889 -3 V CB 0.934 32.967 31.823 0.351 0.000 0.985 -3 V HN 0.482 nan 8.190 nan 0.000 0.459 -2 T N 2.129 116.783 114.554 0.168 0.000 2.924 -2 T HA 0.847 5.197 4.350 -0.000 0.000 0.291 -2 T C 0.047 174.843 174.700 0.160 0.000 1.045 -2 T CA -0.318 61.872 62.100 0.150 0.000 1.015 -2 T CB 2.057 71.000 68.868 0.125 0.000 1.103 -2 T HN 0.790 nan 8.240 nan 0.000 0.496 2 S N 0.297 116.104 115.700 0.177 0.000 2.553 2 S HA 0.374 4.844 4.470 -0.000 0.000 0.293 2 S C -0.409 174.269 174.600 0.130 0.000 1.296 2 S CA -0.185 58.116 58.200 0.168 0.000 1.046 2 S CB 0.267 63.569 63.200 0.171 0.000 0.810 2 S HN 0.625 nan 8.310 nan 0.000 0.505 3 V N 4.101 124.094 119.914 0.132 0.000 2.524 3 V HA 0.466 4.586 4.120 -0.000 0.000 0.297 3 V C -0.083 176.076 176.094 0.108 0.000 1.035 3 V CA -0.632 61.736 62.300 0.115 0.000 0.867 3 V CB 1.083 32.984 31.823 0.129 0.000 1.004 3 V HN 0.805 nan 8.190 nan 0.000 0.426 4 I N 2.794 123.408 120.570 0.075 0.000 2.797 4 I HA 1.059 5.229 4.170 -0.000 0.000 0.307 4 I C -0.176 175.977 176.117 0.060 0.000 1.033 4 I CA -0.471 60.867 61.300 0.063 0.000 1.071 4 I CB 2.556 40.575 38.000 0.032 0.000 1.255 4 I HN 0.678 nan 8.210 nan 0.000 0.445 5 S N 4.501 120.236 115.700 0.059 0.000 2.611 5 S HA 0.753 5.223 4.470 -0.000 0.000 0.270 5 S C -0.821 173.811 174.600 0.053 0.000 1.131 5 S CA -0.886 57.351 58.200 0.062 0.000 0.826 5 S CB 1.659 64.905 63.200 0.077 0.000 1.095 5 S HN 1.172 nan 8.310 nan 0.000 0.461 6 M N -0.319 119.319 119.600 0.063 0.000 2.880 6 M HA 0.683 5.163 4.480 -0.000 0.000 0.269 6 M C -2.385 173.964 176.300 0.082 0.000 1.248 6 M CA -0.927 54.407 55.300 0.056 0.000 0.821 6 M CB 2.037 34.670 32.600 0.056 0.000 1.650 6 M HN 0.827 nan 8.290 nan 0.000 0.479 7 K N 0.639 121.074 120.400 0.058 0.000 2.324 7 K HA 0.664 4.984 4.320 -0.000 0.000 0.253 7 K C -1.656 174.991 176.600 0.078 0.000 0.932 7 K CA -0.721 55.586 56.287 0.032 0.000 0.799 7 K CB 1.685 34.148 32.500 -0.061 0.000 1.154 7 K HN 0.712 nan 8.250 nan 0.000 0.425 8 Y N -1.136 119.163 120.300 -0.001 0.000 2.645 8 Y HA 0.333 4.883 4.550 -0.000 0.000 0.341 8 Y C -0.338 175.561 175.900 -0.001 0.000 1.234 8 Y CA -1.504 56.595 58.100 -0.001 0.000 1.352 8 Y CB -0.394 38.068 38.460 0.003 0.000 1.556 8 Y HN 0.678 nan 8.280 nan 0.000 0.607 9 D N 1.148 121.628 120.400 0.134 0.000 2.356 9 D HA -0.059 4.581 4.640 -0.000 0.000 0.272 9 D C 0.788 177.022 176.300 -0.109 0.000 1.337 9 D CA 0.256 54.266 54.000 0.016 0.000 0.970 9 D CB -0.472 40.382 40.800 0.090 0.000 1.092 9 D HN 0.759 nan 8.370 nan 0.000 0.516 10 N N 1.725 120.407 118.700 -0.029 0.000 1.772 10 N HA -0.300 4.440 4.740 -0.000 0.000 0.218 10 N C 0.519 176.018 175.510 -0.017 0.000 1.389 10 N CA 2.028 55.068 53.050 -0.017 0.000 0.875 10 N CB -0.861 37.619 38.487 -0.011 0.000 1.370 10 N HN 0.594 nan 8.380 nan 0.000 0.677 11 G N -1.382 106.686 108.800 -1.220 0.000 3.214 11 G HA2 0.662 4.622 3.960 -0.000 0.000 0.188 11 G HA3 0.662 4.622 3.960 -0.000 0.000 0.188 11 G C -0.810 173.639 174.900 -0.751 0.000 1.126 11 G CA 0.012 44.642 45.100 -0.783 0.000 0.796 11 G HN 0.858 nan 8.290 nan 0.000 0.631 12 V N -2.245 117.567 119.914 -0.169 0.000 3.114 12 V HA 0.725 4.845 4.120 -0.000 0.000 0.308 12 V C -0.095 176.176 176.094 0.294 0.000 1.168 12 V CA -0.776 61.581 62.300 0.096 0.000 1.015 12 V CB 1.716 33.565 31.823 0.043 0.000 1.050 12 V HN 0.725 nan 8.190 nan 0.000 0.433 13 I N 0.859 121.568 120.570 0.232 0.000 4.398 13 I HA 0.436 4.606 4.170 -0.000 0.000 0.310 13 I C 0.014 176.188 176.117 0.095 0.000 1.232 13 I CA 0.322 61.712 61.300 0.151 0.000 1.312 13 I CB 1.001 39.066 38.000 0.108 0.000 1.347 13 I HN 0.477 nan 8.210 nan 0.000 0.454 14 I N 0.752 121.324 120.570 0.003 0.000 2.913 14 I HA 0.719 4.889 4.170 -0.000 0.000 0.302 14 I C -0.955 175.172 176.117 0.018 0.000 1.246 14 I CA -0.826 60.478 61.300 0.008 0.000 1.010 14 I CB 2.321 40.310 38.000 -0.018 0.000 1.259 14 I HN 0.098 nan 8.210 nan 0.000 0.434 15 A N 3.047 125.895 122.820 0.046 0.000 2.593 15 A HA 0.628 4.948 4.320 -0.000 0.000 0.445 15 A C -1.807 175.819 177.584 0.071 0.000 0.678 15 A CA -0.138 51.940 52.037 0.067 0.000 0.490 15 A CB -0.423 18.634 19.000 0.095 0.000 2.267 15 A HN 2.005 nan 8.150 nan 0.000 0.428 16 A N 0.857 123.745 122.820 0.113 0.000 2.555 16 A HA 0.676 4.996 4.320 -0.000 0.000 0.297 16 A C -0.693 176.988 177.584 0.161 0.000 1.060 16 A CA 0.218 52.321 52.037 0.109 0.000 0.710 16 A CB 1.006 20.073 19.000 0.110 0.000 1.282 16 A HN 2.157 nan 8.150 nan 0.000 0.399 17 D N 2.489 122.971 120.400 0.136 0.000 2.745 17 D HA 0.305 4.945 4.640 -0.000 0.000 0.229 17 D C 1.117 177.507 176.300 0.150 0.000 1.088 17 D CA 1.086 55.189 54.000 0.172 0.000 1.054 17 D CB -0.995 39.872 40.800 0.112 0.000 1.132 17 D HN 1.627 nan 8.370 nan 0.000 0.464 18 T N -1.520 113.067 114.554 0.055 0.000 13.950 18 T HA -0.396 3.954 4.350 -0.000 0.000 0.419 18 T C 0.469 175.199 174.700 0.051 0.000 1.441 18 T CA 0.589 62.720 62.100 0.051 0.000 2.339 18 T CB -1.733 67.170 68.868 0.058 0.000 2.770 18 T HN 0.637 nan 8.240 nan 0.000 0.374 19 L N 3.702 125.004 121.223 0.131 0.000 3.088 19 L HA 0.343 4.683 4.340 -0.000 0.000 0.376 19 L C 0.936 177.907 176.870 0.168 0.000 1.239 19 L CA 1.633 56.558 54.840 0.141 0.000 0.807 19 L CB -0.444 41.690 42.059 0.125 0.000 1.047 19 L HN 1.385 nan 8.230 nan 0.000 0.635 20 G N 4.008 112.935 108.800 0.212 0.000 3.114 20 G HA2 0.530 4.490 3.960 -0.000 0.000 0.320 20 G HA3 0.530 4.490 3.960 -0.000 0.000 0.320 20 G C -0.592 174.452 174.900 0.240 0.000 1.453 20 G CA -0.137 45.131 45.100 0.279 0.000 1.084 20 G HN 0.792 nan 8.290 nan 0.000 0.516 21 S N 0.608 116.415 115.700 0.180 0.000 2.617 21 S HA 0.367 4.837 4.470 -0.000 0.000 0.269 21 S C -0.772 173.947 174.600 0.199 0.000 1.292 21 S CA -0.269 58.014 58.200 0.139 0.000 1.010 21 S CB 1.340 64.604 63.200 0.106 0.000 0.944 21 S HN 0.596 nan 8.310 nan 0.000 0.536 22 Y N 1.069 121.361 120.300 -0.012 0.000 2.592 22 Y HA 0.483 5.033 4.550 -0.000 0.000 0.354 22 Y C 0.618 176.506 175.900 -0.020 0.000 1.063 22 Y CA 0.570 58.661 58.100 -0.014 0.000 1.205 22 Y CB -0.366 38.053 38.460 -0.068 0.000 1.106 22 Y HN 1.050 nan 8.280 nan 0.000 0.649 23 G N 1.676 110.417 108.800 -0.098 0.000 2.527 23 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.262 23 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.262 23 G C 0.930 175.821 174.900 -0.014 0.000 1.153 23 G CA 0.316 45.351 45.100 -0.108 0.000 0.954 23 G HN 1.061 nan 8.290 nan 0.000 0.552 24 S N -0.311 115.387 115.700 -0.004 0.000 2.517 24 S HA 0.474 4.944 4.470 -0.000 0.000 0.214 24 S C 1.036 175.652 174.600 0.026 0.000 0.991 24 S CA 1.102 59.310 58.200 0.013 0.000 0.906 24 S CB 0.374 63.577 63.200 0.006 0.000 0.789 24 S HN 1.624 nan 8.310 nan 0.000 0.513 25 L N 3.132 124.382 121.223 0.046 0.000 2.369 25 L HA 0.384 4.724 4.340 -0.000 0.000 0.279 25 L C -0.179 176.702 176.870 0.018 0.000 1.108 25 L CA -0.203 54.659 54.840 0.038 0.000 0.852 25 L CB -0.009 42.092 42.059 0.070 0.000 1.169 25 L HN 0.262 nan 8.230 nan 0.000 0.452 26 L N 6.619 127.840 121.223 -0.003 0.000 2.437 26 L HA 0.211 4.551 4.340 -0.000 0.000 0.243 26 L C 1.686 178.510 176.870 -0.078 0.000 1.346 26 L CA -0.024 54.814 54.840 -0.004 0.000 1.233 26 L CB -0.708 41.366 42.059 0.024 0.000 1.436 26 L HN 0.809 nan 8.230 nan 0.000 0.416 27 R N 1.470 121.855 120.500 -0.190 0.000 2.083 27 R HA -0.068 4.272 4.340 -0.000 0.000 0.237 27 R C -0.072 175.851 176.300 -0.628 0.000 1.137 27 R CA 1.392 57.181 56.100 -0.518 0.000 0.951 27 R CB 0.215 29.994 30.300 -0.868 0.000 0.851 27 R HN 0.215 nan 8.270 nan 0.000 0.434 28 F N -0.948 119.022 119.950 0.033 0.000 2.495 28 F HA 0.316 4.843 4.527 0.000 0.000 0.327 28 F C 0.371 176.196 175.800 0.041 0.000 1.103 28 F CA -0.931 57.086 58.000 0.029 0.000 0.949 28 F CB 1.884 40.902 39.000 0.029 0.000 1.142 28 F HN -0.115 nan 8.300 nan 0.000 0.457 29 N N 0.280 119.116 118.700 0.226 0.000 2.171 29 N HA 0.171 4.911 4.740 -0.000 0.000 0.212 29 N C 1.054 176.634 175.510 0.116 0.000 1.184 29 N CA 0.022 53.157 53.050 0.141 0.000 0.888 29 N CB 0.730 39.273 38.487 0.094 0.000 1.038 29 N HN 0.798 nan 8.380 nan 0.000 0.517 30 G N 0.332 109.203 108.800 0.118 0.000 4.098 30 G HA2 0.240 4.200 3.960 -0.000 0.000 0.300 30 G HA3 0.240 4.200 3.960 -0.000 0.000 0.300 30 G C -0.398 174.546 174.900 0.072 0.000 1.187 30 G CA -0.111 45.035 45.100 0.078 0.000 0.964 30 G HN -0.029 nan 8.290 nan 0.000 0.559 31 V N 1.026 120.998 119.914 0.096 0.000 2.408 31 V HA 0.228 4.348 4.120 -0.000 0.000 0.267 31 V C -0.058 176.096 176.094 0.100 0.000 1.047 31 V CA -0.678 61.675 62.300 0.088 0.000 0.937 31 V CB 1.253 33.143 31.823 0.113 0.000 0.999 31 V HN 0.344 nan 8.190 nan 0.000 0.472 32 E N 4.947 125.204 120.200 0.094 0.000 2.044 32 E HA 0.257 4.607 4.350 -0.000 0.000 0.282 32 E C 0.659 177.338 176.600 0.132 0.000 1.031 32 E CA -0.074 56.405 56.400 0.132 0.000 0.824 32 E CB 0.487 30.267 29.700 0.134 0.000 1.076 32 E HN 0.491 nan 8.360 nan 0.000 0.395 33 R N 4.024 124.609 120.500 0.142 0.000 2.426 33 R HA 0.262 4.602 4.340 -0.000 0.000 0.263 33 R C -0.109 176.278 176.300 0.145 0.000 0.961 33 R CA -0.078 56.100 56.100 0.131 0.000 1.086 33 R CB 0.191 30.566 30.300 0.124 0.000 1.186 33 R HN 0.367 nan 8.270 nan 0.000 0.537 34 L N 2.236 123.577 121.223 0.196 0.000 2.318 34 L HA 0.407 4.747 4.340 -0.000 0.000 0.277 34 L C -0.703 176.336 176.870 0.282 0.000 1.008 34 L CA -0.823 54.161 54.840 0.239 0.000 0.846 34 L CB 1.517 43.720 42.059 0.239 0.000 1.220 34 L HN -0.047 nan 8.230 nan 0.000 0.423 35 I N 5.161 125.843 120.570 0.187 0.000 2.307 35 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 35 I C -2.306 173.887 176.117 0.127 0.000 1.021 35 I CA -2.855 58.520 61.300 0.125 0.000 1.224 35 I CB 0.982 39.028 38.000 0.077 0.000 1.376 35 I HN 0.227 nan 8.210 nan 0.000 0.470 36 P HA 0.316 nan 4.420 nan 0.000 0.292 36 P C -0.574 176.742 177.300 0.026 0.000 1.287 36 P CA -0.432 62.720 63.100 0.086 0.000 0.800 36 P CB 1.420 33.151 31.700 0.052 0.000 0.945 37 V N 3.776 123.707 119.914 0.029 0.000 2.284 37 V HA 0.627 4.747 4.120 -0.000 0.000 0.274 37 V C 0.917 177.005 176.094 -0.009 0.000 1.023 37 V CA 0.523 62.822 62.300 -0.001 0.000 0.808 37 V CB 0.058 31.881 31.823 -0.001 0.000 1.035 37 V HN 1.009 nan 8.190 nan 0.000 0.445 38 G N 5.469 114.258 108.800 -0.019 0.000 2.520 38 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.248 38 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.248 38 G C -0.168 174.729 174.900 -0.005 0.000 1.161 38 G CA 0.384 45.473 45.100 -0.019 0.000 0.946 38 G HN 1.101 nan 8.290 nan 0.000 0.565 39 D N -0.711 119.689 120.400 0.000 0.000 2.881 39 D HA 0.260 4.900 4.640 -0.000 0.000 0.325 39 D C 0.341 176.653 176.300 0.019 0.000 1.621 39 D CA 0.462 54.472 54.000 0.017 0.000 0.785 39 D CB -1.232 39.575 40.800 0.011 0.000 1.233 39 D HN 0.921 nan 8.370 nan 0.000 0.447 40 N N -1.127 117.579 118.700 0.010 0.000 1.986 40 N HA 0.078 4.818 4.740 -0.000 0.000 0.227 40 N C -0.813 174.700 175.510 0.006 0.000 1.387 40 N CA -0.460 52.591 53.050 0.002 0.000 0.810 40 N CB 1.073 39.541 38.487 -0.031 0.000 1.140 40 N HN -0.078 nan 8.380 nan 0.000 0.504 41 T N 1.031 115.599 114.554 0.023 0.000 3.032 41 T HA 0.398 4.748 4.350 -0.000 0.000 0.312 41 T C -1.215 173.532 174.700 0.079 0.000 1.078 41 T CA -0.421 61.702 62.100 0.038 0.000 1.028 41 T CB 2.832 71.696 68.868 -0.006 0.000 1.091 41 T HN -0.065 nan 8.240 nan 0.000 0.457 42 V N 2.979 122.960 119.914 0.112 0.000 2.588 42 V HA 0.594 4.714 4.120 -0.000 0.000 0.304 42 V C -0.549 175.629 176.094 0.140 0.000 1.042 42 V CA -0.800 61.586 62.300 0.142 0.000 0.877 42 V CB 2.128 34.051 31.823 0.167 0.000 0.996 42 V HN 0.743 nan 8.190 nan 0.000 0.425 43 V N 3.567 123.562 119.914 0.134 0.000 2.334 43 V HA 0.683 4.803 4.120 -0.000 0.000 0.281 43 V C 0.683 176.850 176.094 0.121 0.000 1.016 43 V CA -0.316 62.059 62.300 0.125 0.000 0.832 43 V CB 1.627 33.510 31.823 0.100 0.000 0.999 43 V HN 0.973 nan 8.190 nan 0.000 0.439 44 G N 5.283 114.154 108.800 0.118 0.000 2.335 44 G HA2 0.725 4.685 3.960 -0.000 0.000 0.316 44 G HA3 0.725 4.685 3.960 -0.000 0.000 0.316 44 G C -0.838 174.118 174.900 0.095 0.000 1.129 44 G CA -0.370 44.797 45.100 0.112 0.000 0.899 44 G HN 0.603 nan 8.290 nan 0.000 0.448 45 I N 1.697 122.324 120.570 0.094 0.000 2.509 45 I HA 0.501 4.671 4.170 -0.000 0.000 0.293 45 I C 0.200 176.377 176.117 0.100 0.000 1.020 45 I CA -0.625 60.723 61.300 0.081 0.000 1.088 45 I CB 2.477 40.520 38.000 0.073 0.000 1.267 45 I HN 0.580 nan 8.210 nan 0.000 0.430 46 S N 3.287 119.049 115.700 0.102 0.000 2.599 46 S HA 1.012 5.482 4.470 -0.000 0.000 0.287 46 S C -0.226 174.461 174.600 0.145 0.000 1.105 46 S CA -0.129 58.150 58.200 0.131 0.000 0.899 46 S CB 2.277 65.565 63.200 0.148 0.000 1.100 46 S HN 1.329 nan 8.310 nan 0.000 0.482 47 G N 1.103 110.009 108.800 0.177 0.000 2.341 47 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.196 47 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.196 47 G C -1.273 173.754 174.900 0.213 0.000 1.231 47 G CA -0.301 44.939 45.100 0.233 0.000 1.155 47 G HN 0.990 nan 8.290 nan 0.000 0.529 48 D N 1.141 121.688 120.400 0.247 0.000 2.401 48 D HA 0.176 4.816 4.640 -0.000 0.000 0.254 48 D C 1.724 178.112 176.300 0.146 0.000 1.192 48 D CA -0.422 53.682 54.000 0.173 0.000 0.885 48 D CB 0.411 41.317 40.800 0.176 0.000 1.147 48 D HN 0.253 nan 8.370 nan 0.000 0.478 49 I N 3.264 123.913 120.570 0.130 0.000 2.226 49 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 49 I C 2.632 178.804 176.117 0.091 0.000 1.100 49 I CA 0.980 62.347 61.300 0.111 0.000 1.374 49 I CB -1.371 36.697 38.000 0.114 0.000 1.057 49 I HN 0.473 nan 8.210 nan 0.000 0.413 50 S N 0.788 116.540 115.700 0.086 0.000 2.370 50 S HA -0.216 4.254 4.470 -0.000 0.000 0.226 50 S C 1.635 176.295 174.600 0.100 0.000 1.033 50 S CA 1.550 59.794 58.200 0.073 0.000 1.011 50 S CB -0.474 62.761 63.200 0.057 0.000 0.852 50 S HN 0.353 nan 8.310 nan 0.000 0.457 51 D N 1.121 121.590 120.400 0.115 0.000 2.144 51 D HA -0.028 4.612 4.640 -0.000 0.000 0.200 51 D C 1.885 178.280 176.300 0.159 0.000 0.978 51 D CA 1.205 55.294 54.000 0.148 0.000 0.833 51 D CB -0.429 40.461 40.800 0.150 0.000 0.961 51 D HN 0.498 nan 8.370 nan 0.000 0.470 52 M N 0.335 120.008 119.600 0.122 0.000 2.086 52 M HA -0.228 4.252 4.480 -0.000 0.000 0.261 52 M C 1.914 178.264 176.300 0.084 0.000 1.067 52 M CA 1.515 56.873 55.300 0.097 0.000 1.116 52 M CB -0.022 32.634 32.600 0.092 0.000 1.348 52 M HN -0.076 nan 8.290 nan 0.000 0.407 53 Q N -1.104 118.746 119.800 0.083 0.000 2.152 53 Q HA -0.291 4.049 4.340 -0.000 0.000 0.206 53 Q C 1.958 178.006 176.000 0.080 0.000 0.985 53 Q CA 2.193 58.035 55.803 0.064 0.000 0.863 53 Q CB -0.520 28.249 28.738 0.053 0.000 0.904 53 Q HN 0.709 nan 8.270 nan 0.000 0.422 54 H N 0.371 119.457 119.070 0.026 0.000 2.357 54 H HA -0.061 4.495 4.556 -0.000 0.000 0.301 54 H C 1.735 177.081 175.328 0.030 0.000 1.082 54 H CA 1.476 57.539 56.048 0.026 0.000 1.342 54 H CB -0.073 29.705 29.762 0.027 0.000 1.389 54 H HN 0.120 nan 8.280 nan 0.000 0.511 55 I N 0.531 121.072 120.570 -0.047 0.000 2.454 55 I HA -0.192 3.978 4.170 -0.000 0.000 0.254 55 I C 2.508 178.584 176.117 -0.067 0.000 1.156 55 I CA 1.358 62.607 61.300 -0.085 0.000 1.433 55 I CB -0.254 37.748 38.000 0.003 0.000 1.082 55 I HN 0.450 nan 8.210 nan 0.000 0.432 56 E N 0.644 120.822 120.200 -0.036 0.000 2.072 56 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 56 E C 2.381 178.951 176.600 -0.049 0.000 0.985 56 E CA 0.895 57.281 56.400 -0.022 0.000 0.801 56 E CB 0.022 29.722 29.700 -0.001 0.000 0.750 56 E HN 0.313 nan 8.360 nan 0.000 0.452 57 R N 0.227 120.681 120.500 -0.076 0.000 2.092 57 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 57 R C 2.393 178.634 176.300 -0.099 0.000 1.119 57 R CA 0.809 56.862 56.100 -0.078 0.000 0.970 57 R CB -0.070 30.190 30.300 -0.066 0.000 0.864 57 R HN 0.215 nan 8.270 nan 0.000 0.440 58 L N 0.358 121.495 121.223 -0.143 0.000 2.093 58 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 58 L C 2.314 179.160 176.870 -0.040 0.000 1.085 58 L CA 1.063 55.860 54.840 -0.071 0.000 0.755 58 L CB -0.349 41.696 42.059 -0.024 0.000 0.904 58 L HN 0.269 nan 8.230 nan 0.000 0.435 59 L N -0.372 120.832 121.223 -0.032 0.000 2.056 59 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 59 L C 2.638 179.462 176.870 -0.077 0.000 1.078 59 L CA 1.371 56.187 54.840 -0.040 0.000 0.749 59 L CB -0.399 41.654 42.059 -0.009 0.000 0.901 59 L HN 0.205 nan 8.230 nan 0.000 0.433 60 K N -0.194 120.164 120.400 -0.069 0.000 2.097 60 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 60 K C 1.658 178.195 176.600 -0.105 0.000 1.049 60 K CA 1.408 57.649 56.287 -0.077 0.000 0.933 60 K CB -0.130 32.334 32.500 -0.060 0.000 0.717 60 K HN 0.257 nan 8.250 nan 0.000 0.442 61 D N 1.126 121.460 120.400 -0.110 0.000 2.144 61 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 61 D C 1.774 177.953 176.300 -0.201 0.000 0.978 61 D CA 0.622 54.539 54.000 -0.137 0.000 0.833 61 D CB -0.117 40.623 40.800 -0.100 0.000 0.961 61 D HN 0.087 nan 8.370 nan 0.000 0.470 62 L N 0.491 121.582 121.223 -0.221 0.000 2.131 62 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 62 L C 2.059 178.792 176.870 -0.229 0.000 1.092 62 L CA 0.870 55.535 54.840 -0.292 0.000 0.759 62 L CB 0.043 41.887 42.059 -0.359 0.000 0.903 62 L HN -0.047 nan 8.230 nan 0.000 0.435 63 V N -0.844 118.962 119.914 -0.180 0.000 2.346 63 V HA -0.232 3.888 4.120 -0.000 0.000 0.244 63 V C 2.514 178.491 176.094 -0.195 0.000 1.037 63 V CA 2.070 64.280 62.300 -0.150 0.000 1.029 63 V CB -0.459 31.301 31.823 -0.105 0.000 0.663 63 V HN 0.441 nan 8.190 nan 0.000 0.454 64 T N -0.388 114.032 114.554 -0.223 0.000 2.699 64 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 64 T C 1.882 176.203 174.700 -0.632 0.000 1.036 64 T CA 2.111 64.027 62.100 -0.308 0.000 1.147 64 T CB -0.189 68.530 68.868 -0.249 0.000 0.862 64 T HN 0.498 nan 8.240 nan 0.000 0.446 65 E N 0.931 120.765 120.200 -0.610 0.000 2.072 65 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 65 E C 2.111 178.452 176.600 -0.432 0.000 0.985 65 E CA 0.956 56.924 56.400 -0.721 0.000 0.801 65 E CB -0.218 29.255 29.700 -0.378 0.000 0.750 65 E HN 0.379 nan 8.360 nan 0.000 0.452 66 N N -0.369 118.171 118.700 -0.268 0.000 2.272 66 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 66 N C 1.371 176.826 175.510 -0.092 0.000 1.014 66 N CA 1.273 54.237 53.050 -0.144 0.000 0.870 66 N CB -0.130 38.294 38.487 -0.104 0.000 0.975 66 N HN 0.233 nan 8.380 nan 0.000 0.433 67 A N -0.476 122.268 122.820 -0.127 0.000 1.929 67 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 67 A C 0.790 178.441 177.584 0.111 0.000 1.176 67 A CA 0.598 52.622 52.037 -0.021 0.000 0.628 67 A CB -0.896 18.088 19.000 -0.026 0.000 0.816 67 A HN 0.410 nan 8.150 nan 0.000 0.444 68 Y N 1.081 121.366 120.300 -0.026 0.000 2.910 68 Y HA -0.068 4.482 4.550 -0.000 0.000 0.350 68 Y C 1.055 176.942 175.900 -0.022 0.000 1.194 68 Y CA -0.450 57.636 58.100 -0.024 0.000 1.305 68 Y CB -2.012 36.432 38.460 -0.027 0.000 1.227 68 Y HN 0.290 nan 8.280 nan 0.000 0.484 69 L N -0.913 120.317 121.223 0.013 0.000 4.759 69 L HA -0.317 4.023 4.340 -0.000 0.000 0.573 69 L C 1.129 178.007 176.870 0.012 0.000 0.852 69 L CA 0.610 55.457 54.840 0.012 0.000 0.884 69 L CB -1.580 40.487 42.059 0.013 0.000 1.903 69 L HN 0.375 nan 8.230 nan 0.000 0.946 70 A N -0.266 122.560 122.820 0.011 0.000 2.526 70 A HA 0.424 4.744 4.320 -0.000 0.000 0.287 70 A C 0.917 178.502 177.584 0.002 0.000 1.232 70 A CA 1.031 53.072 52.037 0.006 0.000 0.900 70 A CB -0.026 18.974 19.000 0.001 0.000 1.077 70 A HN 0.636 nan 8.150 nan 0.000 0.535 71 A N 2.595 125.446 122.820 0.052 0.000 1.805 71 A HA 0.692 5.012 4.320 -0.000 0.000 0.127 71 A C 1.262 178.885 177.584 0.066 0.000 1.483 71 A CA 0.813 52.870 52.037 0.033 0.000 2.456 71 A CB -1.050 17.951 19.000 0.002 0.000 2.518 71 A HN 2.304 nan 8.150 nan 0.000 1.267 75 E N 2.828 122.782 120.200 -0.410 0.000 2.283 75 E HA 0.301 4.651 4.350 -0.000 0.000 0.267 75 E C -1.873 174.418 176.600 -0.516 0.000 1.045 75 E CA -1.709 54.298 56.400 -0.655 0.000 0.884 75 E CB 1.688 30.600 29.700 -1.313 0.000 1.106 75 E HN 0.259 nan 8.360 nan 0.000 0.408 76 P HA -0.164 nan 4.420 nan 0.000 0.216 76 P C 1.405 178.216 177.300 -0.815 0.000 1.153 76 P CA 1.716 64.498 63.100 -0.529 0.000 0.848 76 P CB 0.178 31.571 31.700 -0.511 0.000 0.787 77 S N -2.059 113.046 115.700 -0.992 0.000 2.400 77 S HA -0.228 4.242 4.470 -0.000 0.000 0.232 77 S C 1.781 176.335 174.600 -0.077 0.000 1.025 77 S CA 1.232 59.024 58.200 -0.680 0.000 0.993 77 S CB -1.674 61.324 63.200 -0.337 0.000 0.808 77 S HN 0.055 nan 8.310 nan 0.000 0.478 78 Y N 2.003 122.223 120.300 -0.134 0.000 2.184 78 Y HA 0.221 4.771 4.550 -0.000 0.000 0.290 78 Y C 2.478 178.382 175.900 0.006 0.000 1.129 78 Y CA -0.493 57.583 58.100 -0.038 0.000 1.144 78 Y CB -1.118 37.306 38.460 -0.060 0.000 0.995 78 Y HN 0.232 nan 8.280 nan 0.000 0.513 79 I N -0.955 119.687 120.570 0.119 0.000 2.264 79 I HA -0.347 3.823 4.170 -0.000 0.000 0.248 79 I C 2.349 178.557 176.117 0.152 0.000 1.111 79 I CA 1.824 63.187 61.300 0.105 0.000 1.382 79 I CB -0.691 37.329 38.000 0.033 0.000 1.060 79 I HN 0.133 nan 8.210 nan 0.000 0.418 80 F N 2.328 122.280 119.950 0.004 0.000 2.039 80 F HA -0.247 4.280 4.527 -0.000 0.000 0.294 80 F C 2.538 178.400 175.800 0.102 0.000 1.130 80 F CA 2.008 60.056 58.000 0.081 0.000 1.189 80 F CB -0.321 38.789 39.000 0.184 0.000 0.983 80 F HN -0.098 nan 8.300 nan 0.000 0.471 81 E N -0.560 119.810 120.200 0.284 0.000 2.187 81 E HA -0.317 4.033 4.350 -0.000 0.000 0.199 81 E C 1.947 178.564 176.600 0.028 0.000 1.004 81 E CA 1.867 58.368 56.400 0.168 0.000 0.813 81 E CB -0.746 29.103 29.700 0.249 0.000 0.736 81 E HN 0.666 nan 8.360 nan 0.000 0.468 82 Y N 0.228 120.497 120.300 -0.052 0.000 2.109 82 Y HA -0.128 4.422 4.550 -0.000 0.000 0.285 82 Y C 1.856 177.681 175.900 -0.124 0.000 1.131 82 Y CA 1.849 59.909 58.100 -0.066 0.000 1.121 82 Y CB -0.539 37.895 38.460 -0.043 0.000 0.987 82 Y HN 0.020 nan 8.280 nan 0.000 0.495 83 L N 0.202 121.271 121.223 -0.256 0.000 2.013 83 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 83 L C 2.818 179.435 176.870 -0.422 0.000 1.073 83 L CA 1.394 56.009 54.840 -0.375 0.000 0.753 83 L CB -1.231 40.682 42.059 -0.242 0.000 0.890 83 L HN 0.374 nan 8.230 nan 0.000 0.432 84 A N -0.492 122.001 122.820 -0.545 0.000 1.917 84 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 84 A C 2.379 179.821 177.584 -0.238 0.000 1.182 84 A CA 2.593 54.341 52.037 -0.482 0.000 0.633 84 A CB -0.998 17.650 19.000 -0.587 0.000 0.819 84 A HN 0.419 nan 8.150 nan 0.000 0.448 85 T N -0.435 113.987 114.554 -0.218 0.000 2.643 85 T HA -0.121 4.229 4.350 -0.000 0.000 0.264 85 T C 1.918 176.526 174.700 -0.152 0.000 1.045 85 T CA 1.691 63.714 62.100 -0.128 0.000 1.155 85 T CB -0.544 68.253 68.868 -0.119 0.000 0.863 85 T HN 0.155 nan 8.240 nan 0.000 0.420 86 V N 1.971 121.698 119.914 -0.312 0.000 2.324 86 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 86 V C 2.622 178.619 176.094 -0.162 0.000 1.060 86 V CA 1.516 63.653 62.300 -0.273 0.000 1.042 86 V CB -0.623 30.952 31.823 -0.413 0.000 0.650 86 V HN 0.430 nan 8.190 nan 0.000 0.450 87 M N -1.237 118.264 119.600 -0.165 0.000 2.067 87 M HA -0.186 4.294 4.480 -0.000 0.000 0.260 87 M C 2.221 178.493 176.300 -0.046 0.000 1.069 87 M CA 1.897 57.129 55.300 -0.113 0.000 1.117 87 M CB -1.315 31.196 32.600 -0.148 0.000 1.334 87 M HN 0.488 nan 8.290 nan 0.000 0.407 88 Y N 1.096 121.314 120.300 -0.135 0.000 2.242 88 Y HA -0.242 4.308 4.550 -0.000 0.000 0.291 88 Y C 2.452 178.306 175.900 -0.077 0.000 1.137 88 Y CA 1.572 59.616 58.100 -0.095 0.000 1.181 88 Y CB 0.009 38.423 38.460 -0.078 0.000 0.989 88 Y HN 0.350 nan 8.280 nan 0.000 0.527 89 Q N -0.435 119.303 119.800 -0.104 0.000 2.119 89 Q HA -0.174 4.166 4.340 -0.000 0.000 0.201 89 Q C 2.168 178.068 176.000 -0.166 0.000 0.972 89 Q CA 1.004 56.715 55.803 -0.154 0.000 0.847 89 Q CB -0.062 28.631 28.738 -0.075 0.000 0.903 89 Q HN 0.360 nan 8.270 nan 0.000 0.433 90 R N 1.121 121.543 120.500 -0.129 0.000 2.115 90 R HA -0.046 4.294 4.340 -0.000 0.000 0.226 90 R C 0.946 177.171 176.300 -0.125 0.000 1.100 90 R CA 0.642 56.681 56.100 -0.101 0.000 0.980 90 R CB -0.433 29.826 30.300 -0.067 0.000 0.875 90 R HN 0.205 nan 8.270 nan 0.000 0.445 91 R N 1.456 121.853 120.500 -0.173 0.000 2.605 91 R HA 0.085 4.425 4.340 -0.000 0.000 0.271 91 R C 0.238 176.409 176.300 -0.215 0.000 1.418 91 R CA 0.328 56.322 56.100 -0.176 0.000 1.102 91 R CB -0.034 30.164 30.300 -0.169 0.000 1.131 91 R HN -0.173 nan 8.270 nan 0.000 0.554 92 M N 2.033 121.595 119.600 -0.063 0.000 2.637 92 M HA 0.148 4.628 4.480 -0.000 0.000 0.286 92 M C -0.212 176.087 176.300 -0.002 0.000 1.246 92 M CA 0.104 55.387 55.300 -0.029 0.000 0.978 92 M CB -0.854 31.736 32.600 -0.016 0.000 1.417 92 M HN 0.766 nan 8.290 nan 0.000 0.487 93 N N 1.739 120.433 118.700 -0.011 0.000 2.726 93 N HA 0.204 4.944 4.740 -0.000 0.000 0.253 93 N C -2.929 172.587 175.510 0.011 0.000 1.530 93 N CA -0.983 52.077 53.050 0.016 0.000 0.772 93 N CB 2.069 40.555 38.487 -0.002 0.000 1.220 93 N HN -0.026 nan 8.380 nan 0.000 0.508 94 P HA 0.123 nan 4.420 nan 0.000 0.274 94 P C -0.492 176.842 177.300 0.057 0.000 1.246 94 P CA -0.311 62.783 63.100 -0.011 0.000 0.795 94 P CB 1.621 33.256 31.700 -0.109 0.000 1.006 95 L N 1.525 122.757 121.223 0.016 0.000 2.259 95 L HA 0.251 4.591 4.340 -0.000 0.000 0.288 95 L C 0.865 177.779 176.870 0.074 0.000 1.051 95 L CA -0.556 54.326 54.840 0.071 0.000 0.824 95 L CB 0.282 42.367 42.059 0.044 0.000 1.206 95 L HN 0.468 nan 8.230 nan 0.000 0.429 96 W N 5.762 127.067 121.300 0.009 0.000 1.534 96 W HA 0.040 4.700 4.660 -0.000 0.000 0.520 96 W C -0.489 176.046 176.519 0.025 0.000 0.682 96 W CA 0.198 57.554 57.345 0.018 0.000 2.176 96 W CB -0.193 29.282 29.460 0.024 0.000 1.620 96 W HN 0.661 nan 8.180 nan 0.000 0.206 97 N N 1.213 119.916 118.700 0.005 0.000 2.732 97 N HA 0.671 5.411 4.740 -0.000 0.000 0.259 97 N C -1.416 174.051 175.510 -0.072 0.000 1.402 97 N CA -0.829 52.236 53.050 0.024 0.000 0.829 97 N CB 1.485 39.992 38.487 0.032 0.000 1.495 97 N HN 0.005 nan 8.380 nan 0.000 0.511 98 A N 0.698 123.491 122.820 -0.044 0.000 2.356 98 A HA 0.813 5.133 4.320 -0.000 0.000 0.310 98 A C -1.214 176.279 177.584 -0.152 0.000 1.075 98 A CA -0.366 51.583 52.037 -0.148 0.000 0.746 98 A CB 0.249 19.286 19.000 0.061 0.000 1.221 98 A HN 0.596 nan 8.150 nan 0.000 0.443 99 I N 2.092 122.463 120.570 -0.333 0.000 2.608 99 I HA 0.507 4.677 4.170 -0.000 0.000 0.295 99 I C -0.843 175.212 176.117 -0.104 0.000 1.049 99 I CA -0.399 60.806 61.300 -0.157 0.000 1.063 99 I CB 2.286 40.209 38.000 -0.128 0.000 1.248 99 I HN 0.518 nan 8.210 nan 0.000 0.424 100 I N 5.726 126.333 120.570 0.063 0.000 2.447 100 I HA 0.358 4.528 4.170 -0.000 0.000 0.287 100 I C -0.853 175.377 176.117 0.188 0.000 1.023 100 I CA -0.872 60.520 61.300 0.154 0.000 1.083 100 I CB 1.985 40.090 38.000 0.174 0.000 1.245 100 I HN 0.125 nan 8.210 nan 0.000 0.434 101 V N 5.657 125.743 119.914 0.287 0.000 2.364 101 V HA 0.670 4.790 4.120 -0.000 0.000 0.272 101 V C 0.370 176.668 176.094 0.339 0.000 1.036 101 V CA -0.355 62.149 62.300 0.340 0.000 0.880 101 V CB 1.152 33.300 31.823 0.541 0.000 0.991 101 V HN 0.810 nan 8.190 nan 0.000 0.460 102 A N 3.904 126.872 122.820 0.246 0.000 2.365 102 A HA 1.040 5.360 4.320 -0.000 0.000 0.318 102 A C 0.202 177.899 177.584 0.189 0.000 1.091 102 A CA 0.110 52.273 52.037 0.210 0.000 0.763 102 A CB 1.841 20.924 19.000 0.137 0.000 1.248 102 A HN 1.339 nan 8.150 nan 0.000 0.442 103 G N -0.824 108.088 108.800 0.187 0.000 2.321 103 G HA2 0.530 4.490 3.960 -0.000 0.000 0.296 103 G HA3 0.530 4.490 3.960 -0.000 0.000 0.296 103 G C -1.898 173.055 174.900 0.089 0.000 1.287 103 G CA -0.101 45.066 45.100 0.113 0.000 0.846 103 G HN 1.261 nan 8.290 nan 0.000 0.508 104 V N 1.432 121.364 119.914 0.031 0.000 2.487 104 V HA 0.374 4.494 4.120 -0.000 0.000 0.298 104 V C 0.717 176.793 176.094 -0.029 0.000 1.028 104 V CA -0.641 61.661 62.300 0.003 0.000 0.860 104 V CB 1.484 33.297 31.823 -0.016 0.000 0.991 104 V HN 0.752 nan 8.190 nan 0.000 0.427 105 Q N 3.505 123.290 119.800 -0.025 0.000 1.941 105 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 105 Q C 2.218 178.178 176.000 -0.066 0.000 0.982 105 Q CA 1.911 57.669 55.803 -0.074 0.000 0.839 105 Q CB -0.548 28.165 28.738 -0.042 0.000 0.904 105 Q HN 0.985 nan 8.270 nan 0.000 0.427 106 G N 1.576 110.363 108.800 -0.023 0.000 2.442 106 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 106 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 106 G C 0.183 175.064 174.900 -0.031 0.000 1.141 106 G CA 0.509 45.594 45.100 -0.025 0.000 0.763 106 G HN 0.275 nan 8.290 nan 0.000 0.554 107 D N 0.674 121.060 120.400 -0.022 0.000 2.622 107 D HA 0.144 4.784 4.640 -0.000 0.000 0.227 107 D C 0.526 176.819 176.300 -0.012 0.000 1.159 107 D CA 0.708 54.698 54.000 -0.017 0.000 0.865 107 D CB 0.406 41.209 40.800 0.004 0.000 1.207 107 D HN 0.277 nan 8.370 nan 0.000 0.492 108 Q N 0.603 120.383 119.800 -0.033 0.000 2.243 108 Q HA 0.497 4.837 4.340 -0.000 0.000 0.252 108 Q C -0.762 175.250 176.000 0.019 0.000 0.909 108 Q CA -0.393 55.389 55.803 -0.035 0.000 0.922 108 Q CB 1.167 29.839 28.738 -0.110 0.000 1.215 108 Q HN 0.389 nan 8.270 nan 0.000 0.427 109 F N 3.063 122.963 119.950 -0.083 0.000 2.467 109 F HA 0.630 5.157 4.527 -0.000 0.000 0.336 109 F C -1.634 174.126 175.800 -0.067 0.000 1.123 109 F CA -1.148 56.801 58.000 -0.084 0.000 0.964 109 F CB 0.962 39.912 39.000 -0.084 0.000 1.136 109 F HN 0.443 nan 8.300 nan 0.000 0.447 110 L N 7.107 127.940 121.223 -0.650 0.000 2.541 110 L HA 0.573 4.913 4.340 -0.000 0.000 0.266 110 L C -1.378 175.142 176.870 -0.583 0.000 0.966 110 L CA -0.224 54.393 54.840 -0.371 0.000 0.871 110 L CB 1.455 43.408 42.059 -0.177 0.000 1.232 110 L HN 0.762 nan 8.230 nan 0.000 0.408 111 R N 2.888 123.127 120.500 -0.434 0.000 2.707 111 R HA 0.493 4.833 4.340 -0.000 0.000 0.272 111 R C -2.059 174.263 176.300 0.036 0.000 1.011 111 R CA -0.704 55.136 56.100 -0.433 0.000 0.893 111 R CB 1.942 31.540 30.300 -1.171 0.000 1.233 111 R HN 0.591 nan 8.270 nan 0.000 0.464 112 Y N 2.717 122.959 120.300 -0.096 0.000 2.446 112 Y HA 0.713 5.263 4.550 -0.000 0.000 0.338 112 Y C -1.501 174.383 175.900 -0.027 0.000 1.055 112 Y CA -0.588 57.462 58.100 -0.082 0.000 1.101 112 Y CB 1.953 40.180 38.460 -0.388 0.000 1.221 112 Y HN 0.341 nan 8.280 nan 0.000 0.460 113 V N 6.130 125.656 119.914 -0.647 0.000 2.924 113 V HA 0.497 4.617 4.120 -0.000 0.000 0.300 113 V C -1.950 173.700 176.094 -0.740 0.000 1.227 113 V CA -0.437 61.562 62.300 -0.502 0.000 0.954 113 V CB 1.806 33.433 31.823 -0.326 0.000 1.055 113 V HN 1.057 nan 8.190 nan 0.000 0.429 114 N N 4.744 123.175 118.700 -0.448 0.000 2.966 114 N HA 0.434 5.174 4.740 -0.000 0.000 0.314 114 N C 0.987 176.380 175.510 -0.195 0.000 1.397 114 N CA -0.388 52.476 53.050 -0.311 0.000 0.776 114 N CB 0.841 39.256 38.487 -0.120 0.000 1.576 114 N HN 0.824 nan 8.380 nan 0.000 0.592 115 L N -2.322 118.771 121.223 -0.216 0.000 2.351 115 L HA 0.011 4.351 4.340 -0.000 0.000 0.220 115 L C 0.647 177.403 176.870 -0.191 0.000 1.127 115 L CA 1.460 56.149 54.840 -0.252 0.000 0.786 115 L CB -0.514 41.254 42.059 -0.485 0.000 0.914 115 L HN 0.444 nan 8.230 nan 0.000 0.443 116 L N 0.412 121.563 121.223 -0.120 0.000 2.529 116 L HA 0.262 4.602 4.340 -0.000 0.000 0.223 116 L C 1.625 178.542 176.870 0.078 0.000 1.113 116 L CA 0.622 55.440 54.840 -0.037 0.000 0.861 116 L CB -0.184 41.873 42.059 -0.004 0.000 1.012 116 L HN 0.637 nan 8.230 nan 0.000 0.461 117 G N 0.329 109.153 108.800 0.041 0.000 2.157 117 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 117 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 117 G C 0.244 175.171 174.900 0.044 0.000 0.979 117 G CA 0.051 45.212 45.100 0.100 0.000 0.650 117 G HN 0.090 nan 8.290 nan 0.000 0.529 118 V N 1.854 121.802 119.914 0.057 0.000 2.637 118 V HA 0.620 4.740 4.120 -0.000 0.000 0.296 118 V C 0.962 177.098 176.094 0.070 0.000 1.046 118 V CA 0.771 63.127 62.300 0.094 0.000 1.066 118 V CB 1.178 33.108 31.823 0.179 0.000 0.968 118 V HN 0.942 nan 8.190 nan 0.000 0.483 119 T N 2.261 116.869 114.554 0.090 0.000 2.906 119 T HA 0.873 5.223 4.350 -0.000 0.000 0.295 119 T C -1.063 173.691 174.700 0.089 0.000 1.075 119 T CA -0.657 61.484 62.100 0.069 0.000 1.005 119 T CB 2.228 71.258 68.868 0.269 0.000 1.136 119 T HN 0.953 nan 8.240 nan 0.000 0.498 120 Y N -2.173 118.229 120.300 0.170 0.000 2.774 120 Y HA 0.772 5.322 4.550 -0.000 0.000 0.346 120 Y C -1.103 174.765 175.900 -0.053 0.000 1.222 120 Y CA -1.325 56.786 58.100 0.019 0.000 1.088 120 Y CB 0.542 38.988 38.460 -0.022 0.000 1.354 120 Y HN 0.784 nan 8.280 nan 0.000 0.455 121 S N 0.539 116.328 115.700 0.148 0.000 2.599 121 S HA 0.886 5.356 4.470 -0.000 0.000 0.287 121 S C -1.272 173.325 174.600 -0.004 0.000 1.105 121 S CA -0.425 57.770 58.200 -0.008 0.000 0.899 121 S CB 1.933 65.028 63.200 -0.174 0.000 1.100 121 S HN 0.968 nan 8.310 nan 0.000 0.482 122 S N 0.433 116.107 115.700 -0.043 0.000 2.597 122 S HA 0.452 4.922 4.470 -0.000 0.000 0.274 122 S C -2.640 171.925 174.600 -0.058 0.000 1.132 122 S CA -0.912 57.255 58.200 -0.055 0.000 0.835 122 S CB 0.957 64.122 63.200 -0.059 0.000 1.092 122 S HN 0.312 nan 8.310 nan 0.000 0.457 123 P HA 0.016 nan 4.420 nan 0.000 0.220 123 P C 0.318 177.603 177.300 -0.024 0.000 1.144 123 P CA 1.395 64.470 63.100 -0.042 0.000 0.800 123 P CB -0.034 31.645 31.700 -0.034 0.000 0.772 124 T N -3.076 111.464 114.554 -0.023 0.000 2.909 124 T HA 0.673 5.023 4.350 -0.000 0.000 0.299 124 T C -1.161 173.539 174.700 -0.001 0.000 1.073 124 T CA -0.853 61.244 62.100 -0.006 0.000 0.999 124 T CB 1.259 70.122 68.868 -0.008 0.000 1.098 124 T HN -0.210 nan 8.240 nan 0.000 0.477 125 L N 1.575 122.814 121.223 0.028 0.000 2.482 125 L HA 0.871 5.211 4.340 -0.000 0.000 0.263 125 L C -0.571 176.346 176.870 0.078 0.000 0.957 125 L CA -1.212 53.664 54.840 0.060 0.000 0.836 125 L CB 2.170 44.300 42.059 0.118 0.000 1.324 125 L HN 1.113 nan 8.230 nan 0.000 0.406 126 A N 0.850 123.713 122.820 0.071 0.000 2.572 126 A HA 0.886 5.206 4.320 -0.000 0.000 0.295 126 A C -0.600 177.061 177.584 0.128 0.000 1.072 126 A CA -0.454 51.639 52.037 0.094 0.000 0.691 126 A CB 2.152 21.183 19.000 0.052 0.000 1.291 126 A HN 0.650 nan 8.150 nan 0.000 0.404 127 T N -1.102 113.564 114.554 0.187 0.000 2.940 127 T HA 0.745 5.095 4.350 -0.000 0.000 0.288 127 T C 0.968 175.786 174.700 0.196 0.000 1.033 127 T CA 0.585 62.832 62.100 0.245 0.000 1.033 127 T CB 1.139 70.185 68.868 0.297 0.000 1.079 127 T HN 2.670 nan 8.240 nan 0.000 0.496 128 G N 1.411 110.332 108.800 0.200 0.000 2.634 128 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.309 128 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.309 128 G C 0.490 175.526 174.900 0.226 0.000 1.265 128 G CA 0.767 45.998 45.100 0.218 0.000 0.998 128 G HN 0.822 nan 8.290 nan 0.000 0.551 129 F N 2.456 122.521 119.950 0.193 0.000 2.154 129 F HA -0.006 4.521 4.527 -0.000 0.000 0.301 129 F C 2.957 178.860 175.800 0.173 0.000 1.087 129 F CA 2.795 60.920 58.000 0.209 0.000 1.274 129 F CB -0.575 38.503 39.000 0.131 0.000 1.009 129 F HN 0.525 nan 8.300 nan 0.000 0.485 130 G N -0.960 108.011 108.800 0.285 0.000 2.448 130 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 130 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 130 G C 1.816 176.756 174.900 0.068 0.000 1.127 130 G CA 0.691 45.891 45.100 0.166 0.000 0.766 130 G HN 0.504 nan 8.290 nan 0.000 0.552 131 A N 0.340 123.158 122.820 -0.004 0.000 1.969 131 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 131 A C 2.062 179.470 177.584 -0.293 0.000 1.169 131 A CA 1.853 53.778 52.037 -0.186 0.000 0.635 131 A CB -0.439 18.376 19.000 -0.308 0.000 0.810 131 A HN 0.509 nan 8.150 nan 0.000 0.445 132 H N -1.638 117.397 119.070 -0.059 0.000 2.399 132 H HA 0.230 4.786 4.556 -0.000 0.000 0.300 132 H C 2.088 177.409 175.328 -0.011 0.000 1.048 132 H CA 1.530 57.533 56.048 -0.076 0.000 1.370 132 H CB -0.022 29.631 29.762 -0.182 0.000 1.428 132 H HN 0.372 nan 8.280 nan 0.000 0.534 133 M N -0.576 119.127 119.600 0.171 0.000 2.556 133 M HA 0.206 4.686 4.480 -0.000 0.000 0.264 133 M C 2.451 178.805 176.300 0.090 0.000 1.163 133 M CA 0.837 56.227 55.300 0.150 0.000 1.186 133 M CB 0.152 32.889 32.600 0.229 0.000 1.321 133 M HN 0.295 nan 8.290 nan 0.000 0.485 134 A N 1.119 123.989 122.820 0.083 0.000 1.898 134 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 134 A C 1.905 179.500 177.584 0.017 0.000 1.181 134 A CA 1.579 53.643 52.037 0.044 0.000 0.620 134 A CB -0.789 18.237 19.000 0.043 0.000 0.819 134 A HN 0.433 nan 8.150 nan 0.000 0.442 135 N N 0.097 118.797 118.700 -0.000 0.000 2.069 135 N HA -0.114 4.626 4.740 -0.000 0.000 0.191 135 N C -0.738 174.760 175.510 -0.020 0.000 1.031 135 N CA 1.861 54.897 53.050 -0.024 0.000 0.852 135 N CB -1.511 36.938 38.487 -0.065 0.000 1.018 135 N HN 0.279 nan 8.380 nan 0.000 0.423 136 P HA -0.086 nan 4.420 nan 0.000 0.217 136 P C 1.613 178.912 177.300 -0.002 0.000 1.148 136 P CA 0.896 63.991 63.100 -0.008 0.000 0.828 136 P CB 0.052 31.754 31.700 0.004 0.000 0.783 137 L N -1.671 119.556 121.223 0.006 0.000 2.022 137 L HA -0.088 4.252 4.340 -0.000 0.000 0.204 137 L C 2.432 179.304 176.870 0.002 0.000 1.076 137 L CA 1.198 56.043 54.840 0.007 0.000 0.749 137 L CB -1.123 40.944 42.059 0.013 0.000 0.903 137 L HN -0.099 nan 8.230 nan 0.000 0.439 138 L N -0.424 120.800 121.223 0.002 0.000 2.127 138 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 138 L C 2.679 179.548 176.870 -0.002 0.000 1.089 138 L CA 1.209 56.050 54.840 0.002 0.000 0.757 138 L CB -0.611 41.452 42.059 0.005 0.000 0.899 138 L HN 0.233 nan 8.230 nan 0.000 0.434 139 R N 0.225 120.719 120.500 -0.010 0.000 2.189 139 R HA -0.125 4.215 4.340 -0.000 0.000 0.223 139 R C 2.162 178.455 176.300 -0.011 0.000 1.092 139 R CA 0.861 56.952 56.100 -0.016 0.000 0.989 139 R CB -0.104 30.180 30.300 -0.027 0.000 0.876 139 R HN 0.344 nan 8.270 nan 0.000 0.457 140 K N 0.033 120.429 120.400 -0.007 0.000 2.217 140 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 140 K C 0.732 177.331 176.600 -0.002 0.000 1.051 140 K CA 0.516 56.800 56.287 -0.005 0.000 0.952 140 K CB 0.259 32.757 32.500 -0.003 0.000 0.736 140 K HN -0.059 nan 8.250 nan 0.000 0.453 145 K N 0.947 121.362 120.400 0.025 0.000 2.459 145 K HA 0.192 4.512 4.320 -0.000 0.000 0.193 145 K C 0.092 176.715 176.600 0.039 0.000 1.030 145 K CA 0.710 57.014 56.287 0.027 0.000 1.026 145 K CB 0.227 32.737 32.500 0.017 0.000 0.809 145 K HN 0.187 nan 8.250 nan 0.000 0.504 146 T N 2.082 116.672 114.554 0.059 0.000 2.767 146 T HA 0.142 4.492 4.350 -0.000 0.000 0.288 146 T C 0.270 175.039 174.700 0.115 0.000 0.963 146 T CA -0.645 61.500 62.100 0.076 0.000 1.019 146 T CB 1.508 70.431 68.868 0.092 0.000 0.923 146 T HN 0.218 nan 8.240 nan 0.000 0.468 147 T N -0.694 113.896 114.554 0.059 0.000 2.912 147 T HA 0.365 4.715 4.350 -0.000 0.000 0.280 147 T C 1.622 176.255 174.700 -0.112 0.000 0.989 147 T CA -0.892 61.226 62.100 0.031 0.000 0.995 147 T CB 0.725 69.593 68.868 -0.000 0.000 1.077 147 T HN 0.187 nan 8.240 nan 0.000 0.531 148 V N 1.117 120.862 119.914 -0.282 0.000 2.490 148 V HA -0.144 3.976 4.120 -0.000 0.000 0.250 148 V C 2.737 178.648 176.094 -0.304 0.000 1.061 148 V CA 1.538 63.477 62.300 -0.602 0.000 1.064 148 V CB -1.388 30.105 31.823 -0.549 0.000 0.670 148 V HN 0.755 nan 8.190 nan 0.000 0.461 149 Q N 0.360 120.063 119.800 -0.162 0.000 1.990 149 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 149 Q C 2.353 178.308 176.000 -0.076 0.000 0.980 149 Q CA 1.771 57.516 55.803 -0.097 0.000 0.832 149 Q CB -0.908 27.796 28.738 -0.057 0.000 0.897 149 Q HN 0.474 nan 8.270 nan 0.000 0.427 150 V N 1.153 121.032 119.914 -0.059 0.000 2.252 150 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 150 V C 2.190 178.261 176.094 -0.038 0.000 1.056 150 V CA 2.060 64.339 62.300 -0.034 0.000 1.022 150 V CB -1.334 30.481 31.823 -0.014 0.000 0.641 150 V HN 0.471 nan 8.190 nan 0.000 0.445 151 A N -0.468 122.316 122.820 -0.060 0.000 1.851 151 A HA -0.310 4.010 4.320 -0.000 0.000 0.216 151 A C 2.314 179.863 177.584 -0.058 0.000 1.195 151 A CA 2.144 54.152 52.037 -0.048 0.000 0.622 151 A CB -0.704 18.259 19.000 -0.062 0.000 0.831 151 A HN 0.635 nan 8.150 nan 0.000 0.444 152 E N -0.417 119.719 120.200 -0.107 0.000 2.160 152 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 152 E C 1.961 178.546 176.600 -0.025 0.000 0.991 152 E CA 1.365 57.725 56.400 -0.066 0.000 0.810 152 E CB -0.109 29.539 29.700 -0.086 0.000 0.742 152 E HN 0.779 nan 8.360 nan 0.000 0.466 153 E N -0.032 120.150 120.200 -0.030 0.000 2.007 153 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 153 E C 2.021 178.616 176.600 -0.009 0.000 0.999 153 E CA 1.102 57.494 56.400 -0.012 0.000 0.811 153 E CB -0.220 29.472 29.700 -0.014 0.000 0.762 153 E HN 0.314 nan 8.360 nan 0.000 0.450 154 A N 1.482 124.296 122.820 -0.011 0.000 1.903 154 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 154 A C 2.226 179.800 177.584 -0.016 0.000 1.191 154 A CA 1.764 53.796 52.037 -0.008 0.000 0.638 154 A CB -0.868 18.131 19.000 -0.002 0.000 0.823 154 A HN 0.414 nan 8.150 nan 0.000 0.451 155 I N -0.369 120.192 120.570 -0.014 0.000 2.361 155 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 155 I C 2.210 178.289 176.117 -0.062 0.000 1.133 155 I CA 1.220 62.505 61.300 -0.026 0.000 1.413 155 I CB -0.400 37.599 38.000 -0.002 0.000 1.073 155 I HN 0.175 nan 8.210 nan 0.000 0.424 156 V N 1.010 120.907 119.914 -0.027 0.000 2.591 156 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 156 V C 2.281 178.326 176.094 -0.083 0.000 1.053 156 V CA 1.649 63.931 62.300 -0.031 0.000 1.068 156 V CB -0.847 31.023 31.823 0.078 0.000 0.689 156 V HN 0.532 nan 8.190 nan 0.000 0.462 157 N N 1.026 119.696 118.700 -0.049 0.000 2.142 157 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 157 N C 1.888 177.356 175.510 -0.071 0.000 1.023 157 N CA 1.610 54.632 53.050 -0.047 0.000 0.852 157 N CB 0.080 38.558 38.487 -0.014 0.000 0.998 157 N HN 0.422 nan 8.380 nan 0.000 0.424 158 A N 1.561 124.341 122.820 -0.068 0.000 1.902 158 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 158 A C 2.254 179.767 177.584 -0.119 0.000 1.181 158 A CA 1.214 53.215 52.037 -0.060 0.000 0.623 158 A CB -0.456 18.519 19.000 -0.041 0.000 0.818 158 A HN 0.284 nan 8.150 nan 0.000 0.443 159 M N -0.803 118.660 119.600 -0.228 0.000 2.267 159 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 159 M C 2.120 178.244 176.300 -0.294 0.000 1.063 159 M CA 1.679 56.749 55.300 -0.382 0.000 1.090 159 M CB -1.162 30.909 32.600 -0.882 0.000 1.392 159 M HN 0.628 nan 8.290 nan 0.000 0.422 160 R N -0.010 120.345 120.500 -0.242 0.000 2.062 160 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 160 R C 2.052 178.143 176.300 -0.349 0.000 1.128 160 R CA 1.157 57.090 56.100 -0.278 0.000 0.960 160 R CB -0.111 30.025 30.300 -0.273 0.000 0.855 160 R HN 0.156 nan 8.270 nan 0.000 0.432 161 V N 1.856 121.666 119.914 -0.172 0.000 2.332 161 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 161 V C 2.387 178.509 176.094 0.047 0.000 1.055 161 V CA 1.806 64.117 62.300 0.019 0.000 1.038 161 V CB -0.461 31.412 31.823 0.083 0.000 0.651 161 V HN 0.366 nan 8.190 nan 0.000 0.450 162 L N -1.378 119.851 121.223 0.010 0.000 2.191 162 L HA -0.200 4.139 4.340 -0.000 0.000 0.212 162 L C 2.462 179.346 176.870 0.022 0.000 1.103 162 L CA 1.646 56.499 54.840 0.022 0.000 0.769 162 L CB -0.647 41.422 42.059 0.016 0.000 0.908 162 L HN 0.414 nan 8.230 nan 0.000 0.438 163 Y N -0.744 119.475 120.300 -0.134 0.000 2.457 163 Y HA -0.189 4.361 4.550 0.000 0.000 0.292 163 Y C 2.225 178.140 175.900 0.024 0.000 1.125 163 Y CA 0.866 58.911 58.100 -0.091 0.000 1.254 163 Y CB -0.142 38.237 38.460 -0.135 0.000 1.012 163 Y HN 0.051 nan 8.280 nan 0.000 0.555 164 Y N 0.056 120.323 120.300 -0.055 0.000 2.243 164 Y HA -0.042 4.508 4.550 0.000 0.000 0.293 164 Y C 2.029 177.855 175.900 -0.122 0.000 1.124 164 Y CA 1.272 59.292 58.100 -0.132 0.000 1.159 164 Y CB -0.081 38.311 38.460 -0.113 0.000 1.008 164 Y HN -0.004 nan 8.280 nan 0.000 0.527 165 R N -0.760 119.778 120.500 0.065 0.000 2.373 165 R HA 0.121 4.461 4.340 -0.000 0.000 0.221 165 R C -0.364 175.778 176.300 -0.263 0.000 0.893 165 R CA 0.148 56.232 56.100 -0.028 0.000 1.049 165 R CB -0.225 30.118 30.300 0.072 0.000 1.119 165 R HN 0.138 nan 8.270 nan 0.000 0.535 166 D N 1.061 121.218 120.400 -0.405 0.000 2.347 166 D HA 0.267 4.907 4.640 -0.000 0.000 0.235 166 D C 0.731 176.828 176.300 -0.338 0.000 1.149 166 D CA -0.218 53.333 54.000 -0.748 0.000 0.850 166 D CB 1.562 41.927 40.800 -0.724 0.000 1.061 166 D HN 0.086 nan 8.370 nan 0.000 0.487 167 A N 5.072 127.731 122.820 -0.268 0.000 2.216 167 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 167 A C 1.351 178.903 177.584 -0.053 0.000 1.160 167 A CA 0.675 52.647 52.037 -0.108 0.000 0.725 167 A CB 0.014 18.980 19.000 -0.056 0.000 0.784 167 A HN 0.424 nan 8.150 nan 0.000 0.472 168 R N 0.392 120.854 120.500 -0.064 0.000 2.700 168 R HA 0.183 4.523 4.340 -0.000 0.000 0.377 168 R C -0.189 176.135 176.300 0.040 0.000 1.130 168 R CA 0.514 56.621 56.100 0.011 0.000 1.055 168 R CB -0.292 30.034 30.300 0.043 0.000 1.387 168 R HN 0.557 nan 8.270 nan 0.000 0.580 169 S N -1.343 114.388 115.700 0.051 0.000 2.689 169 S HA 0.652 5.122 4.470 -0.000 0.000 0.306 169 S C -0.108 174.625 174.600 0.223 0.000 1.104 169 S CA -0.633 57.640 58.200 0.122 0.000 0.973 169 S CB 2.632 65.906 63.200 0.124 0.000 1.121 169 S HN 0.056 nan 8.310 nan 0.000 0.523 170 S N -0.566 115.247 115.700 0.188 0.000 2.600 170 S HA 0.474 4.944 4.470 -0.000 0.000 0.300 170 S C 0.706 175.218 174.600 -0.146 0.000 1.087 170 S CA -0.875 57.405 58.200 0.133 0.000 0.965 170 S CB 1.766 65.022 63.200 0.093 0.000 1.089 170 S HN 0.879 nan 8.310 nan 0.000 0.496 171 R N 1.485 121.758 120.500 -0.377 0.000 2.148 171 R HA 0.107 4.447 4.340 -0.000 0.000 0.223 171 R C -0.366 175.826 176.300 -0.180 0.000 1.088 171 R CA 0.890 56.559 56.100 -0.719 0.000 0.985 171 R CB -0.228 29.763 30.300 -0.515 0.000 0.880 171 R HN 0.653 nan 8.270 nan 0.000 0.451 172 N N -0.013 118.665 118.700 -0.037 0.000 2.498 172 N HA 0.272 5.012 4.740 -0.000 0.000 0.287 172 N C -0.971 174.649 175.510 0.183 0.000 1.097 172 N CA -0.288 52.785 53.050 0.039 0.000 0.973 172 N CB 1.097 39.581 38.487 -0.005 0.000 1.153 172 N HN 0.119 nan 8.380 nan 0.000 0.472 173 F N -2.167 117.746 119.950 -0.061 0.000 2.789 173 F HA 0.774 5.301 4.527 -0.000 0.000 0.319 173 F C -0.863 174.912 175.800 -0.042 0.000 1.168 173 F CA -1.073 56.902 58.000 -0.042 0.000 0.934 173 F CB 1.112 40.079 39.000 -0.055 0.000 1.375 173 F HN 0.177 nan 8.300 nan 0.000 0.480 174 S N 1.160 116.928 115.700 0.113 0.000 2.536 174 S HA 0.801 5.271 4.470 -0.000 0.000 0.298 174 S C -1.509 173.067 174.600 -0.041 0.000 1.083 174 S CA -0.690 57.451 58.200 -0.099 0.000 0.995 174 S CB 1.898 65.058 63.200 -0.066 0.000 1.058 174 S HN 0.801 nan 8.310 nan 0.000 0.488 175 L N 1.884 122.969 121.223 -0.229 0.000 2.371 175 L HA 0.949 5.289 4.340 -0.000 0.000 0.262 175 L C -1.225 175.442 176.870 -0.339 0.000 1.006 175 L CA -0.388 54.369 54.840 -0.137 0.000 0.818 175 L CB 1.722 43.795 42.059 0.022 0.000 1.354 175 L HN 0.798 nan 8.230 nan 0.000 0.415 176 A N 4.397 127.085 122.820 -0.219 0.000 2.515 176 A HA 0.842 5.162 4.320 -0.000 0.000 0.298 176 A C -1.549 176.026 177.584 -0.015 0.000 1.059 176 A CA -0.449 51.477 52.037 -0.185 0.000 0.698 176 A CB 1.461 20.327 19.000 -0.223 0.000 1.289 176 A HN 0.584 nan 8.150 nan 0.000 0.404 177 I N 2.188 122.781 120.570 0.039 0.000 2.498 177 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 177 I C -1.033 175.167 176.117 0.139 0.000 1.032 177 I CA -0.472 60.895 61.300 0.112 0.000 1.073 177 I CB 2.077 40.127 38.000 0.084 0.000 1.251 177 I HN 0.373 nan 8.210 nan 0.000 0.426 178 I N 4.152 124.823 120.570 0.169 0.000 2.464 178 I HA 0.298 4.468 4.170 -0.000 0.000 0.277 178 I C -0.670 175.517 176.117 0.117 0.000 1.040 178 I CA -0.354 61.018 61.300 0.120 0.000 1.153 178 I CB 0.763 38.816 38.000 0.088 0.000 1.274 178 I HN 0.583 nan 8.210 nan 0.000 0.469 179 D N 4.489 124.971 120.400 0.137 0.000 2.168 179 D HA 0.255 4.895 4.640 -0.000 0.000 0.246 179 D C 1.389 177.723 176.300 0.055 0.000 1.050 179 D CA -0.510 53.570 54.000 0.134 0.000 0.857 179 D CB 1.623 42.548 40.800 0.210 0.000 1.169 179 D HN 0.523 nan 8.370 nan 0.000 0.453 180 K N 2.186 122.592 120.400 0.011 0.000 2.360 180 K HA -0.085 4.235 4.320 -0.000 0.000 0.201 180 K C 0.138 176.749 176.600 0.018 0.000 1.046 180 K CA 0.668 56.956 56.287 0.001 0.000 0.945 180 K CB -0.063 32.425 32.500 -0.021 0.000 0.750 180 K HN 0.247 nan 8.250 nan 0.000 0.464 184 L N 1.772 123.037 121.223 0.071 0.000 2.265 184 L HA 0.672 5.012 4.340 -0.000 0.000 0.289 184 L C -0.590 176.346 176.870 0.110 0.000 1.033 184 L CA -0.375 54.523 54.840 0.097 0.000 0.814 184 L CB 1.332 43.453 42.059 0.103 0.000 1.203 184 L HN 0.474 nan 8.230 nan 0.000 0.423 185 T N 5.171 119.793 114.554 0.113 0.000 2.788 185 T HA 0.308 4.658 4.350 -0.000 0.000 0.296 185 T C -0.743 174.038 174.700 0.136 0.000 1.009 185 T CA -0.088 62.076 62.100 0.106 0.000 0.949 185 T CB 0.504 69.409 68.868 0.061 0.000 0.946 185 T HN 0.325 nan 8.240 nan 0.000 0.453 186 F N 4.336 124.295 119.950 0.015 0.000 2.332 186 F HA 0.426 4.953 4.527 -0.000 0.000 0.368 186 F C 0.153 175.950 175.800 -0.005 0.000 1.110 186 F CA -1.098 56.910 58.000 0.013 0.000 1.087 186 F CB 0.603 39.611 39.000 0.013 0.000 1.235 186 F HN 0.279 nan 8.300 nan 0.000 0.470 187 K N 6.463 126.803 120.400 -0.100 0.000 2.234 187 K HA 0.369 4.689 4.320 -0.000 0.000 0.277 187 K C -0.462 176.072 176.600 -0.110 0.000 1.038 187 K CA -0.665 55.582 56.287 -0.066 0.000 0.888 187 K CB 1.703 34.129 32.500 -0.122 0.000 1.091 187 K HN 0.570 nan 8.250 nan 0.000 0.467 188 K N 1.432 121.845 120.400 0.022 0.000 2.258 188 K HA 0.237 4.556 4.320 -0.000 0.000 0.236 188 K C -0.044 176.501 176.600 -0.091 0.000 1.008 188 K CA -0.836 55.462 56.287 0.019 0.000 0.869 188 K CB 1.077 33.667 32.500 0.150 0.000 1.171 188 K HN 0.516 nan 8.250 nan 0.000 0.447 189 N N -0.315 118.325 118.700 -0.101 0.000 2.713 189 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 189 N C -0.825 174.544 175.510 -0.235 0.000 1.117 189 N CA 0.388 53.361 53.050 -0.129 0.000 0.770 189 N CB -1.281 37.164 38.487 -0.069 0.000 1.137 189 N HN 0.236 nan 8.380 nan 0.000 0.566 190 L N 0.397 121.353 121.223 -0.446 0.000 2.473 190 L HA 0.188 4.528 4.340 -0.000 0.000 0.265 190 L C 0.922 177.492 176.870 -0.500 0.000 1.243 190 L CA 1.061 55.529 54.840 -0.619 0.000 0.822 190 L CB 0.178 41.497 42.059 -1.234 0.000 1.101 190 L HN 0.206 nan 8.230 nan 0.000 0.507 191 Q N -0.689 118.946 119.800 -0.275 0.000 2.416 191 Q HA 0.466 4.806 4.340 -0.000 0.000 0.281 191 Q C -1.563 174.516 176.000 0.131 0.000 1.067 191 Q CA -0.940 54.840 55.803 -0.038 0.000 0.809 191 Q CB 2.657 31.366 28.738 -0.048 0.000 1.418 191 Q HN 0.278 nan 8.270 nan 0.000 0.411 192 V N 2.704 122.672 119.914 0.089 0.000 2.470 192 V HA 0.161 4.281 4.120 -0.000 0.000 0.276 192 V C 0.101 176.224 176.094 0.049 0.000 1.040 192 V CA 0.129 62.457 62.300 0.047 0.000 1.008 192 V CB 0.529 32.270 31.823 -0.137 0.000 0.990 192 V HN 0.589 nan 8.190 nan 0.000 0.477 193 E N 3.287 123.525 120.200 0.064 0.000 2.355 193 E HA 0.446 4.796 4.350 -0.000 0.000 0.261 193 E C -0.034 176.613 176.600 0.077 0.000 0.943 193 E CA -0.965 55.478 56.400 0.072 0.000 0.806 193 E CB 0.937 30.671 29.700 0.057 0.000 1.286 193 E HN 0.644 nan 8.360 nan 0.000 0.424 194 N N 0.244 119.001 118.700 0.094 0.000 2.738 194 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 194 N C -0.628 174.961 175.510 0.131 0.000 1.047 194 N CA 0.706 53.816 53.050 0.100 0.000 0.707 194 N CB -1.431 37.099 38.487 0.073 0.000 0.937 194 N HN 0.441 nan 8.380 nan 0.000 0.545 195 M N 0.487 120.201 119.600 0.190 0.000 2.144 195 M HA 0.184 4.664 4.480 -0.000 0.000 0.356 195 M C 0.749 177.164 176.300 0.193 0.000 1.217 195 M CA 0.001 55.451 55.300 0.250 0.000 1.087 195 M CB 1.321 34.159 32.600 0.396 0.000 1.609 195 M HN -0.157 nan 8.290 nan 0.000 0.467 196 K N 2.482 122.938 120.400 0.092 0.000 2.349 196 K HA 0.087 4.407 4.320 -0.000 0.000 0.289 196 K C -0.507 175.904 176.600 -0.315 0.000 1.064 196 K CA 0.484 56.778 56.287 0.013 0.000 0.947 196 K CB 0.887 33.455 32.500 0.112 0.000 1.007 196 K HN 0.749 nan 8.250 nan 0.000 0.478 197 W N 0.608 121.814 121.300 -0.156 0.000 2.576 197 W HA 0.004 4.664 4.660 -0.000 0.000 0.236 197 W C 1.365 177.557 176.519 -0.545 0.000 0.989 197 W CA -0.278 56.807 57.345 -0.433 0.000 1.254 197 W CB 0.369 29.712 29.460 -0.196 0.000 0.857 197 W HN 0.712 nan 8.180 nan 0.000 0.662 198 D N 1.459 121.826 120.400 -0.055 0.000 2.157 198 D HA -0.306 4.334 4.640 -0.000 0.000 0.191 198 D C 1.888 178.148 176.300 -0.067 0.000 1.004 198 D CA 2.584 56.569 54.000 -0.024 0.000 0.854 198 D CB -0.324 40.514 40.800 0.062 0.000 0.936 198 D HN 0.203 nan 8.370 nan 0.000 0.446 199 F N -0.562 119.427 119.950 0.064 0.000 2.373 199 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 199 F C 2.006 177.838 175.800 0.054 0.000 1.080 199 F CA 0.587 58.609 58.000 0.037 0.000 1.417 199 F CB -0.917 38.082 39.000 -0.001 0.000 1.070 199 F HN -0.008 nan 8.300 nan 0.000 0.546 200 A N 2.025 124.626 122.820 -0.365 0.000 2.076 200 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 200 A C 2.412 180.004 177.584 0.014 0.000 1.160 200 A CA 1.743 53.709 52.037 -0.118 0.000 0.653 200 A CB -0.782 18.147 19.000 -0.118 0.000 0.801 200 A HN 0.703 nan 8.150 nan 0.000 0.455 201 K N -0.768 119.640 120.400 0.013 0.000 2.167 201 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 201 K C 0.164 176.793 176.600 0.049 0.000 1.052 201 K CA 1.333 57.636 56.287 0.026 0.000 0.956 201 K CB -0.233 32.278 32.500 0.018 0.000 0.735 201 K HN 0.208 nan 8.250 nan 0.000 0.451 202 D N 0.881 121.330 120.400 0.081 0.000 2.349 202 D HA 0.086 4.726 4.640 -0.000 0.000 0.224 202 D C -0.131 176.217 176.300 0.079 0.000 1.029 202 D CA 0.412 54.458 54.000 0.078 0.000 0.879 202 D CB 0.086 40.942 40.800 0.094 0.000 0.906 202 D HN 0.230 nan 8.370 nan 0.000 0.528 203 I N 2.437 123.062 120.570 0.092 0.000 2.337 203 I HA 0.079 4.249 4.170 -0.000 0.000 0.285 203 I C -0.048 176.104 176.117 0.059 0.000 1.041 203 I CA -0.480 60.872 61.300 0.087 0.000 1.199 203 I CB 0.594 38.674 38.000 0.133 0.000 1.370 203 I HN -0.274 nan 8.210 nan 0.000 0.470 204 K N 5.243 125.664 120.400 0.034 0.000 2.318 204 K HA 0.876 5.196 4.320 -0.000 0.000 0.249 204 K C 0.147 176.739 176.600 -0.013 0.000 0.942 204 K CA -0.497 55.799 56.287 0.014 0.000 0.808 204 K CB 1.633 34.132 32.500 -0.001 0.000 1.189 204 K HN 0.623 nan 8.250 nan 0.000 0.428 205 G N 1.815 110.599 108.800 -0.025 0.000 2.645 205 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.246 205 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.246 205 G C -0.283 174.601 174.900 -0.026 0.000 1.322 205 G CA 0.508 45.531 45.100 -0.129 0.000 0.898 205 G HN 1.014 nan 8.290 nan 0.000 0.573 206 Y N -2.043 118.265 120.300 0.013 0.000 2.779 206 Y HA 0.615 5.165 4.550 -0.000 0.000 0.251 206 Y C 1.329 177.235 175.900 0.010 0.000 1.145 206 Y CA 0.247 58.355 58.100 0.013 0.000 1.201 206 Y CB -0.033 38.434 38.460 0.012 0.000 1.281 206 Y HN 1.714 nan 8.280 nan 0.000 0.563 207 G N 0.661 109.413 108.800 -0.080 0.000 4.432 207 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.158 207 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.158 207 G C 0.941 175.793 174.900 -0.080 0.000 1.637 207 G CA 0.308 45.392 45.100 -0.027 0.000 0.900 207 G HN 0.359 nan 8.290 nan 0.000 0.292 208 T N -0.813 113.654 114.554 -0.146 0.000 3.001 208 T HA 0.342 4.692 4.350 -0.000 0.000 0.251 208 T C 0.972 175.594 174.700 -0.130 0.000 1.040 208 T CA 0.889 62.924 62.100 -0.109 0.000 0.985 208 T CB 0.534 69.354 68.868 -0.079 0.000 1.011 208 T HN 0.449 nan 8.240 nan 0.000 0.509 209 Q N 1.131 120.808 119.800 -0.205 0.000 2.392 209 Q HA 0.197 4.537 4.340 -0.000 0.000 0.262 209 Q C 0.628 176.569 176.000 -0.099 0.000 1.003 209 Q CA 0.240 55.945 55.803 -0.163 0.000 0.888 209 Q CB 0.697 29.304 28.738 -0.217 0.000 1.260 209 Q HN 0.322 nan 8.270 nan 0.000 0.435 210 K N 3.133 123.493 120.400 -0.066 0.000 2.387 210 K HA 0.214 4.534 4.320 -0.000 0.000 0.197 210 K C 0.653 177.235 176.600 -0.030 0.000 1.127 210 K CA 0.142 56.404 56.287 -0.041 0.000 0.950 210 K CB 0.422 32.903 32.500 -0.032 0.000 1.017 210 K HN 0.669 nan 8.250 nan 0.000 0.519 211 I N 0.000 120.551 120.570 -0.031 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 211 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494