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 3nzj_1_1 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 0.000 174.756 174.700 0.093 0.000 1.109 -8 T CA 0.000 62.166 62.100 0.110 0.000 1.349 -8 T CB 0.000 68.920 68.868 0.086 0.000 0.612 -7 Q N 1.319 121.201 119.800 0.137 0.000 2.885 -7 Q HA 0.757 5.097 4.340 -0.000 0.000 0.353 -7 Q C -1.871 173.965 176.000 -0.273 0.000 0.784 -7 Q CA -1.292 54.499 55.803 -0.020 0.000 0.840 -7 Q CB 1.703 30.445 28.738 0.007 0.000 1.306 -7 Q HN 0.651 nan 8.270 nan 0.000 0.510 -6 Q N -0.434 119.091 119.800 -0.458 0.000 2.320 -6 Q HA 0.582 4.922 4.340 -0.000 0.000 0.272 -6 Q C -2.873 172.710 176.000 -0.695 0.000 1.023 -6 Q CA -2.020 53.326 55.803 -0.763 0.000 0.855 -6 Q CB 2.423 30.914 28.738 -0.412 0.000 1.367 -6 Q HN 0.447 nan 8.270 nan 0.000 0.406 -5 P HA 0.149 nan 4.420 nan 0.000 0.271 -5 P C -0.423 176.704 177.300 -0.287 0.000 1.216 -5 P CA -0.108 62.670 63.100 -0.537 0.000 0.776 -5 P CB 1.559 32.916 31.700 -0.573 0.000 0.881 -4 I N 1.288 121.774 120.570 -0.140 0.000 3.744 -4 I HA 0.071 4.241 4.170 -0.000 0.000 0.240 -4 I C 0.468 176.594 176.117 0.015 0.000 1.096 -4 I CA 0.064 61.309 61.300 -0.092 0.000 1.558 -4 I CB 0.024 38.017 38.000 -0.012 0.000 1.531 -4 I HN 0.012 nan 8.210 nan 0.000 0.459 -3 V N 2.689 122.690 119.914 0.145 0.000 2.432 -3 V HA 0.303 4.423 4.120 -0.000 0.000 0.275 -3 V C -0.043 176.150 176.094 0.164 0.000 1.043 -3 V CA -0.163 62.282 62.300 0.242 0.000 0.925 -3 V CB 0.828 32.855 31.823 0.339 0.000 0.985 -3 V HN 0.528 nan 8.190 nan 0.000 0.466 -2 T N 1.869 116.518 114.554 0.157 0.000 2.916 -2 T HA 0.836 5.186 4.350 -0.000 0.000 0.292 -2 T C 0.004 174.797 174.700 0.155 0.000 1.055 -2 T CA -0.337 61.848 62.100 0.143 0.000 1.009 -2 T CB 2.043 70.982 68.868 0.119 0.000 1.118 -2 T HN 0.828 nan 8.240 nan 0.000 0.497 2 S N 0.171 115.979 115.700 0.181 0.000 2.542 2 S HA 0.349 4.819 4.470 -0.000 0.000 0.287 2 S C -0.394 174.286 174.600 0.134 0.000 1.315 2 S CA -0.154 58.148 58.200 0.170 0.000 1.037 2 S CB 0.175 63.476 63.200 0.169 0.000 0.822 2 S HN 0.651 nan 8.310 nan 0.000 0.513 3 V N 3.649 123.644 119.914 0.135 0.000 2.569 3 V HA 0.476 4.596 4.120 -0.000 0.000 0.301 3 V C -0.125 176.036 176.094 0.113 0.000 1.044 3 V CA -0.644 61.727 62.300 0.117 0.000 0.874 3 V CB 1.218 33.116 31.823 0.125 0.000 1.002 3 V HN 0.799 nan 8.190 nan 0.000 0.424 4 I N 2.841 123.461 120.570 0.082 0.000 2.693 4 I HA 1.051 5.221 4.170 -0.000 0.000 0.303 4 I C -0.182 175.976 176.117 0.067 0.000 1.025 4 I CA -0.395 60.948 61.300 0.071 0.000 1.086 4 I CB 2.519 40.544 38.000 0.042 0.000 1.268 4 I HN 0.678 nan 8.210 nan 0.000 0.440 5 S N 5.100 120.840 115.700 0.066 0.000 2.611 5 S HA 0.808 5.278 4.470 -0.000 0.000 0.268 5 S C -0.804 173.831 174.600 0.057 0.000 1.156 5 S CA -0.854 57.386 58.200 0.066 0.000 0.817 5 S CB 1.866 65.113 63.200 0.077 0.000 1.122 5 S HN 1.187 nan 8.310 nan 0.000 0.466 6 M N -0.303 119.337 119.600 0.067 0.000 2.732 6 M HA 0.616 5.096 4.480 -0.000 0.000 0.272 6 M C -2.412 173.939 176.300 0.086 0.000 1.203 6 M CA -0.877 54.459 55.300 0.061 0.000 0.841 6 M CB 1.942 34.580 32.600 0.062 0.000 1.685 6 M HN 0.797 nan 8.290 nan 0.000 0.492 7 K N 0.857 121.290 120.400 0.054 0.000 2.203 7 K HA 0.773 5.093 4.320 -0.000 0.000 0.251 7 K C -1.599 175.050 176.600 0.082 0.000 0.944 7 K CA -0.683 55.612 56.287 0.013 0.000 0.829 7 K CB 1.592 34.049 32.500 -0.071 0.000 1.125 7 K HN 0.725 nan 8.250 nan 0.000 0.430 8 Y N -2.086 118.213 120.300 -0.002 0.000 2.805 8 Y HA 0.330 4.880 4.550 -0.000 0.000 0.321 8 Y C -0.845 175.053 175.900 -0.002 0.000 1.203 8 Y CA -1.778 56.321 58.100 -0.002 0.000 1.165 8 Y CB -0.298 38.162 38.460 0.001 0.000 1.371 8 Y HN 0.686 nan 8.280 nan 0.000 0.564 9 D N 1.201 121.699 120.400 0.163 0.000 2.433 9 D HA -0.074 4.566 4.640 -0.000 0.000 0.274 9 D C 0.791 177.047 176.300 -0.075 0.000 1.344 9 D CA 0.441 54.468 54.000 0.044 0.000 0.989 9 D CB -0.391 40.471 40.800 0.103 0.000 1.116 9 D HN 0.761 nan 8.370 nan 0.000 0.533 10 N N 1.622 120.306 118.700 -0.027 0.000 1.763 10 N HA -0.292 4.448 4.740 -0.000 0.000 0.220 10 N C 0.520 176.020 175.510 -0.016 0.000 1.280 10 N CA 1.979 55.020 53.050 -0.015 0.000 0.885 10 N CB -0.857 37.624 38.487 -0.009 0.000 1.341 10 N HN 0.594 nan 8.380 nan 0.000 0.667 11 G N -1.519 106.603 108.800 -1.130 0.000 3.247 11 G HA2 0.685 4.645 3.960 -0.000 0.000 0.199 11 G HA3 0.685 4.645 3.960 -0.000 0.000 0.199 11 G C -0.862 173.566 174.900 -0.786 0.000 1.172 11 G CA -0.028 44.593 45.100 -0.799 0.000 0.844 11 G HN 0.811 nan 8.290 nan 0.000 0.619 12 V N -2.272 117.486 119.914 -0.259 0.000 3.049 12 V HA 0.708 4.828 4.120 -0.000 0.000 0.309 12 V C -0.029 176.201 176.094 0.225 0.000 1.148 12 V CA -0.781 61.527 62.300 0.013 0.000 0.990 12 V CB 1.729 33.559 31.823 0.012 0.000 1.039 12 V HN 0.714 nan 8.190 nan 0.000 0.430 13 I N 0.929 121.627 120.570 0.213 0.000 4.228 13 I HA 0.412 4.582 4.170 -0.000 0.000 0.298 13 I C -0.345 175.827 176.117 0.092 0.000 1.206 13 I CA 0.414 61.806 61.300 0.153 0.000 1.322 13 I CB 1.152 39.232 38.000 0.132 0.000 1.411 13 I HN 0.416 nan 8.210 nan 0.000 0.454 14 I N 1.193 121.765 120.570 0.004 0.000 2.769 14 I HA 0.727 4.897 4.170 -0.000 0.000 0.298 14 I C -0.445 175.685 176.117 0.023 0.000 1.128 14 I CA -0.691 60.615 61.300 0.010 0.000 1.031 14 I CB 1.673 39.663 38.000 -0.017 0.000 1.235 14 I HN 0.176 nan 8.210 nan 0.000 0.423 15 A N 3.541 126.392 122.820 0.051 0.000 2.621 15 A HA 0.654 4.974 4.320 -0.000 0.000 0.413 15 A C -1.780 175.856 177.584 0.088 0.000 0.733 15 A CA -0.186 51.899 52.037 0.081 0.000 0.506 15 A CB -0.417 18.659 19.000 0.127 0.000 2.054 15 A HN 2.069 nan 8.150 nan 0.000 0.439 16 A N 0.681 123.582 122.820 0.134 0.000 2.565 16 A HA 0.663 4.983 4.320 -0.000 0.000 0.298 16 A C -0.839 176.856 177.584 0.185 0.000 1.062 16 A CA 0.211 52.323 52.037 0.125 0.000 0.723 16 A CB 0.932 20.002 19.000 0.118 0.000 1.282 16 A HN 2.171 nan 8.150 nan 0.000 0.400 17 D N 2.394 122.888 120.400 0.157 0.000 2.745 17 D HA 0.323 4.963 4.640 -0.000 0.000 0.229 17 D C 1.139 177.543 176.300 0.172 0.000 1.088 17 D CA 1.031 55.152 54.000 0.200 0.000 1.054 17 D CB -0.968 39.915 40.800 0.139 0.000 1.132 17 D HN 1.658 nan 8.370 nan 0.000 0.464 18 T N -1.505 113.078 114.554 0.049 0.000 13.950 18 T HA -0.392 3.958 4.350 -0.000 0.000 0.419 18 T C 0.453 175.180 174.700 0.046 0.000 1.441 18 T CA 0.609 62.737 62.100 0.046 0.000 2.339 18 T CB -1.695 67.205 68.868 0.054 0.000 2.770 18 T HN 0.561 nan 8.240 nan 0.000 0.374 19 L N 3.961 125.270 121.223 0.144 0.000 2.715 19 L HA 0.391 4.731 4.340 -0.000 0.000 0.317 19 L C 0.941 177.916 176.870 0.175 0.000 1.263 19 L CA 1.497 56.428 54.840 0.152 0.000 0.860 19 L CB -0.453 41.687 42.059 0.135 0.000 1.103 19 L HN 1.301 nan 8.230 nan 0.000 0.522 20 G N 3.887 112.818 108.800 0.219 0.000 2.814 20 G HA2 0.529 4.489 3.960 -0.000 0.000 0.300 20 G HA3 0.529 4.489 3.960 -0.000 0.000 0.300 20 G C -0.718 174.321 174.900 0.232 0.000 1.406 20 G CA -0.322 44.945 45.100 0.278 0.000 1.041 20 G HN 0.746 nan 8.290 nan 0.000 0.532 21 S N 0.688 116.493 115.700 0.175 0.000 2.610 21 S HA 0.376 4.846 4.470 -0.000 0.000 0.273 21 S C -0.938 173.769 174.600 0.178 0.000 1.274 21 S CA -0.268 58.010 58.200 0.130 0.000 1.023 21 S CB 1.222 64.482 63.200 0.100 0.000 0.962 21 S HN 0.578 nan 8.310 nan 0.000 0.523 22 Y N 1.769 122.055 120.300 -0.023 0.000 2.748 22 Y HA 0.475 5.025 4.550 0.000 0.000 0.359 22 Y C 0.717 176.602 175.900 -0.025 0.000 1.030 22 Y CA 0.548 58.633 58.100 -0.025 0.000 1.169 22 Y CB -0.407 38.004 38.460 -0.082 0.000 1.127 22 Y HN 1.000 nan 8.280 nan 0.000 0.644 23 G N 1.816 110.541 108.800 -0.126 0.000 2.536 23 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.280 23 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.280 23 G C 1.023 175.912 174.900 -0.019 0.000 1.152 23 G CA 0.409 45.438 45.100 -0.118 0.000 0.970 23 G HN 1.084 nan 8.290 nan 0.000 0.549 24 S N -0.232 115.464 115.700 -0.007 0.000 2.593 24 S HA 0.454 4.924 4.470 -0.000 0.000 0.217 24 S C 0.950 175.566 174.600 0.026 0.000 0.966 24 S CA 1.147 59.355 58.200 0.012 0.000 0.914 24 S CB 0.314 63.517 63.200 0.006 0.000 0.776 24 S HN 1.508 nan 8.310 nan 0.000 0.523 25 L N 2.615 123.868 121.223 0.050 0.000 2.313 25 L HA 0.429 4.769 4.340 -0.000 0.000 0.282 25 L C -0.230 176.651 176.870 0.019 0.000 1.092 25 L CA -0.407 54.458 54.840 0.041 0.000 0.831 25 L CB 0.320 42.427 42.059 0.080 0.000 1.159 25 L HN 0.247 nan 8.230 nan 0.000 0.442 26 L N 6.536 127.756 121.223 -0.005 0.000 2.437 26 L HA 0.252 4.592 4.340 -0.000 0.000 0.243 26 L C 1.656 178.479 176.870 -0.079 0.000 1.346 26 L CA -0.047 54.791 54.840 -0.004 0.000 1.233 26 L CB -0.645 41.427 42.059 0.023 0.000 1.436 26 L HN 0.790 nan 8.230 nan 0.000 0.416 27 R N 1.509 121.895 120.500 -0.190 0.000 2.080 27 R HA -0.063 4.277 4.340 -0.000 0.000 0.236 27 R C -0.062 175.876 176.300 -0.603 0.000 1.137 27 R CA 1.464 57.247 56.100 -0.528 0.000 0.943 27 R CB 0.198 29.941 30.300 -0.929 0.000 0.846 27 R HN 0.222 nan 8.270 nan 0.000 0.431 28 F N -0.901 119.073 119.950 0.041 0.000 2.495 28 F HA 0.324 4.851 4.527 0.000 0.000 0.327 28 F C 0.377 176.205 175.800 0.046 0.000 1.103 28 F CA -0.946 57.075 58.000 0.035 0.000 0.949 28 F CB 1.896 40.917 39.000 0.035 0.000 1.142 28 F HN -0.101 nan 8.300 nan 0.000 0.457 29 N N 0.193 119.029 118.700 0.227 0.000 2.181 29 N HA 0.161 4.901 4.740 -0.000 0.000 0.207 29 N C 1.085 176.668 175.510 0.121 0.000 1.182 29 N CA 0.060 53.198 53.050 0.145 0.000 0.893 29 N CB 0.853 39.400 38.487 0.099 0.000 1.032 29 N HN 0.788 nan 8.380 nan 0.000 0.513 30 G N 0.397 109.269 108.800 0.121 0.000 4.125 30 G HA2 0.274 4.234 3.960 -0.000 0.000 0.301 30 G HA3 0.274 4.234 3.960 -0.000 0.000 0.301 30 G C -0.495 174.447 174.900 0.070 0.000 1.273 30 G CA -0.143 45.004 45.100 0.078 0.000 1.095 30 G HN -0.031 nan 8.290 nan 0.000 0.582 31 V N 0.850 120.822 119.914 0.097 0.000 2.385 31 V HA 0.273 4.393 4.120 -0.000 0.000 0.269 31 V C -0.115 176.040 176.094 0.101 0.000 1.043 31 V CA -0.864 61.489 62.300 0.088 0.000 0.906 31 V CB 1.302 33.194 31.823 0.114 0.000 0.995 31 V HN 0.368 nan 8.190 nan 0.000 0.467 32 E N 4.690 124.945 120.200 0.092 0.000 2.130 32 E HA 0.318 4.668 4.350 -0.000 0.000 0.284 32 E C 0.557 177.235 176.600 0.131 0.000 1.018 32 E CA -0.089 56.389 56.400 0.129 0.000 0.817 32 E CB 0.730 30.503 29.700 0.121 0.000 1.078 32 E HN 0.502 nan 8.360 nan 0.000 0.396 33 R N 3.882 124.471 120.500 0.149 0.000 2.468 33 R HA 0.296 4.636 4.340 -0.000 0.000 0.280 33 R C -0.183 176.203 176.300 0.144 0.000 0.963 33 R CA -0.160 56.020 56.100 0.134 0.000 1.083 33 R CB 0.329 30.705 30.300 0.127 0.000 1.200 33 R HN 0.386 nan 8.270 nan 0.000 0.541 34 L N 1.869 123.208 121.223 0.193 0.000 2.298 34 L HA 0.434 4.774 4.340 -0.000 0.000 0.284 34 L C -0.767 176.272 176.870 0.282 0.000 1.013 34 L CA -0.939 54.025 54.840 0.207 0.000 0.824 34 L CB 1.543 43.685 42.059 0.140 0.000 1.221 34 L HN -0.098 nan 8.230 nan 0.000 0.418 35 I N 5.785 126.472 120.570 0.196 0.000 2.328 35 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 35 I C -2.228 173.981 176.117 0.154 0.000 1.012 35 I CA -2.047 59.346 61.300 0.155 0.000 1.195 35 I CB 1.307 39.362 38.000 0.092 0.000 1.350 35 I HN 0.280 nan 8.210 nan 0.000 0.464 36 P HA 0.261 nan 4.420 nan 0.000 0.280 36 P C -0.904 176.430 177.300 0.058 0.000 1.244 36 P CA -0.304 62.876 63.100 0.133 0.000 0.784 36 P CB 0.944 32.717 31.700 0.122 0.000 0.913 37 V N 3.648 123.590 119.914 0.047 0.000 2.357 37 V HA 0.615 4.735 4.120 -0.000 0.000 0.281 37 V C 0.845 176.940 176.094 0.002 0.000 1.015 37 V CA 0.325 62.633 62.300 0.013 0.000 0.827 37 V CB 0.301 32.130 31.823 0.010 0.000 1.018 37 V HN 1.000 nan 8.190 nan 0.000 0.432 38 G N 5.438 114.234 108.800 -0.008 0.000 2.512 38 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.254 38 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.254 38 G C 0.032 174.934 174.900 0.004 0.000 1.199 38 G CA 0.526 45.619 45.100 -0.011 0.000 0.941 38 G HN 1.086 nan 8.290 nan 0.000 0.569 39 D N -0.481 119.920 120.400 0.003 0.000 2.599 39 D HA 0.194 4.834 4.640 -0.000 0.000 0.249 39 D C 0.793 177.103 176.300 0.016 0.000 1.313 39 D CA 0.617 54.627 54.000 0.017 0.000 0.815 39 D CB -1.031 39.776 40.800 0.012 0.000 1.077 39 D HN 0.868 nan 8.370 nan 0.000 0.492 40 N N -1.288 117.414 118.700 0.004 0.000 2.118 40 N HA 0.081 4.821 4.740 -0.000 0.000 0.226 40 N C -0.603 174.905 175.510 -0.004 0.000 1.305 40 N CA -0.420 52.626 53.050 -0.007 0.000 0.890 40 N CB 0.928 39.391 38.487 -0.039 0.000 1.118 40 N HN -0.145 nan 8.380 nan 0.000 0.511 41 T N 0.795 115.358 114.554 0.014 0.000 2.933 41 T HA 0.430 4.780 4.350 -0.000 0.000 0.305 41 T C -1.339 173.403 174.700 0.070 0.000 1.092 41 T CA -0.451 61.666 62.100 0.028 0.000 1.008 41 T CB 2.949 71.811 68.868 -0.010 0.000 1.102 41 T HN -0.106 nan 8.240 nan 0.000 0.469 42 V N 2.691 122.661 119.914 0.093 0.000 2.623 42 V HA 0.520 4.640 4.120 -0.000 0.000 0.304 42 V C -0.661 175.504 176.094 0.120 0.000 1.054 42 V CA -0.754 61.617 62.300 0.119 0.000 0.882 42 V CB 2.112 34.005 31.823 0.116 0.000 1.002 42 V HN 0.751 nan 8.190 nan 0.000 0.424 43 V N 3.770 123.756 119.914 0.120 0.000 2.347 43 V HA 0.693 4.813 4.120 -0.000 0.000 0.280 43 V C 0.731 176.891 176.094 0.111 0.000 1.021 43 V CA -0.309 62.061 62.300 0.116 0.000 0.847 43 V CB 1.597 33.479 31.823 0.098 0.000 0.990 43 V HN 0.950 nan 8.190 nan 0.000 0.444 44 G N 5.286 114.150 108.800 0.107 0.000 2.335 44 G HA2 0.730 4.690 3.960 -0.000 0.000 0.316 44 G HA3 0.730 4.690 3.960 -0.000 0.000 0.316 44 G C -0.853 174.099 174.900 0.086 0.000 1.129 44 G CA -0.388 44.772 45.100 0.101 0.000 0.899 44 G HN 0.611 nan 8.290 nan 0.000 0.448 45 I N 1.765 122.388 120.570 0.088 0.000 2.509 45 I HA 0.472 4.642 4.170 -0.000 0.000 0.293 45 I C 0.339 176.513 176.117 0.094 0.000 1.020 45 I CA -0.664 60.681 61.300 0.075 0.000 1.088 45 I CB 2.455 40.497 38.000 0.071 0.000 1.267 45 I HN 0.583 nan 8.210 nan 0.000 0.430 46 S N 3.400 119.156 115.700 0.093 0.000 2.677 46 S HA 1.010 5.480 4.470 -0.000 0.000 0.304 46 S C -0.030 174.652 174.600 0.136 0.000 1.108 46 S CA -0.100 58.174 58.200 0.124 0.000 0.944 46 S CB 2.051 65.336 63.200 0.141 0.000 1.127 46 S HN 1.371 nan 8.310 nan 0.000 0.511 47 G N 0.715 109.617 108.800 0.171 0.000 2.482 47 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.214 47 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.214 47 G C -0.837 174.181 174.900 0.196 0.000 1.271 47 G CA -0.217 45.017 45.100 0.223 0.000 0.944 47 G HN 1.069 nan 8.290 nan 0.000 0.568 48 D N 0.873 121.407 120.400 0.223 0.000 2.472 48 D HA 0.100 4.740 4.640 -0.000 0.000 0.248 48 D C 1.739 178.118 176.300 0.132 0.000 1.174 48 D CA -0.266 53.824 54.000 0.151 0.000 0.883 48 D CB 0.276 41.165 40.800 0.149 0.000 1.149 48 D HN 0.274 nan 8.370 nan 0.000 0.488 49 I N 3.308 123.950 120.570 0.120 0.000 2.353 49 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 49 I C 2.609 178.777 176.117 0.085 0.000 1.119 49 I CA 0.803 62.167 61.300 0.106 0.000 1.417 49 I CB -1.408 36.660 38.000 0.112 0.000 1.078 49 I HN 0.446 nan 8.210 nan 0.000 0.421 50 S N 0.622 116.371 115.700 0.081 0.000 2.382 50 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 50 S C 1.597 176.251 174.600 0.089 0.000 1.027 50 S CA 1.283 59.524 58.200 0.068 0.000 0.991 50 S CB -0.378 62.853 63.200 0.053 0.000 0.823 50 S HN 0.342 nan 8.310 nan 0.000 0.469 51 D N 1.127 121.587 120.400 0.099 0.000 2.183 51 D HA 0.009 4.649 4.640 -0.000 0.000 0.203 51 D C 1.852 178.241 176.300 0.148 0.000 0.969 51 D CA 1.013 55.086 54.000 0.122 0.000 0.842 51 D CB -0.396 40.476 40.800 0.119 0.000 0.957 51 D HN 0.473 nan 8.370 nan 0.000 0.484 52 M N 0.371 120.041 119.600 0.116 0.000 2.117 52 M HA -0.218 4.262 4.480 -0.000 0.000 0.262 52 M C 1.803 178.156 176.300 0.087 0.000 1.065 52 M CA 1.501 56.859 55.300 0.097 0.000 1.114 52 M CB 0.036 32.690 32.600 0.091 0.000 1.361 52 M HN -0.081 nan 8.290 nan 0.000 0.408 53 Q N -1.381 118.471 119.800 0.086 0.000 2.167 53 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 53 Q C 1.880 177.929 176.000 0.081 0.000 0.970 53 Q CA 1.778 57.620 55.803 0.065 0.000 0.855 53 Q CB -0.391 28.375 28.738 0.048 0.000 0.911 53 Q HN 0.706 nan 8.270 nan 0.000 0.438 54 H N 0.805 119.891 119.070 0.025 0.000 2.326 54 H HA -0.029 4.527 4.556 0.000 0.000 0.301 54 H C 1.770 177.116 175.328 0.031 0.000 1.081 54 H CA 1.484 57.547 56.048 0.026 0.000 1.334 54 H CB -0.059 29.718 29.762 0.026 0.000 1.385 54 H HN 0.120 nan 8.280 nan 0.000 0.504 55 I N 0.375 120.954 120.570 0.015 0.000 2.361 55 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 55 I C 2.333 178.426 176.117 -0.040 0.000 1.133 55 I CA 1.335 62.615 61.300 -0.034 0.000 1.413 55 I CB -0.280 37.743 38.000 0.039 0.000 1.073 55 I HN 0.457 nan 8.210 nan 0.000 0.424 56 E N 0.651 120.841 120.200 -0.016 0.000 2.051 56 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 56 E C 2.332 178.908 176.600 -0.041 0.000 0.991 56 E CA 1.002 57.396 56.400 -0.010 0.000 0.799 56 E CB -0.034 29.669 29.700 0.005 0.000 0.748 56 E HN 0.323 nan 8.360 nan 0.000 0.449 57 R N 0.611 121.068 120.500 -0.070 0.000 2.081 57 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 57 R C 2.415 178.653 176.300 -0.104 0.000 1.131 57 R CA 0.900 56.950 56.100 -0.083 0.000 0.960 57 R CB -0.143 30.105 30.300 -0.086 0.000 0.856 57 R HN 0.170 nan 8.270 nan 0.000 0.436 58 L N 0.521 121.652 121.223 -0.155 0.000 2.046 58 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 58 L C 2.385 179.244 176.870 -0.019 0.000 1.077 58 L CA 1.195 55.989 54.840 -0.077 0.000 0.747 58 L CB -0.381 41.653 42.059 -0.042 0.000 0.896 58 L HN 0.303 nan 8.230 nan 0.000 0.432 59 L N -0.443 120.772 121.223 -0.012 0.000 2.056 59 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 59 L C 2.582 179.417 176.870 -0.059 0.000 1.078 59 L CA 1.303 56.133 54.840 -0.017 0.000 0.749 59 L CB -0.416 41.648 42.059 0.009 0.000 0.901 59 L HN 0.205 nan 8.230 nan 0.000 0.433 60 K N -0.119 120.247 120.400 -0.057 0.000 2.147 60 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 60 K C 1.571 178.114 176.600 -0.095 0.000 1.049 60 K CA 1.411 57.657 56.287 -0.068 0.000 0.936 60 K CB -0.113 32.355 32.500 -0.055 0.000 0.722 60 K HN 0.243 nan 8.250 nan 0.000 0.446 61 D N 0.957 121.298 120.400 -0.099 0.000 2.149 61 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 61 D C 1.737 177.930 176.300 -0.178 0.000 0.972 61 D CA 0.587 54.514 54.000 -0.122 0.000 0.835 61 D CB -0.049 40.699 40.800 -0.087 0.000 0.966 61 D HN 0.046 nan 8.370 nan 0.000 0.476 62 L N 0.334 121.439 121.223 -0.197 0.000 2.083 62 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 62 L C 2.106 178.849 176.870 -0.211 0.000 1.083 62 L CA 0.844 55.526 54.840 -0.264 0.000 0.752 62 L CB -0.033 41.834 42.059 -0.321 0.000 0.899 62 L HN -0.015 nan 8.230 nan 0.000 0.433 63 V N -0.704 119.109 119.914 -0.168 0.000 2.307 63 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 63 V C 2.512 178.483 176.094 -0.204 0.000 1.045 63 V CA 2.285 64.496 62.300 -0.147 0.000 1.024 63 V CB -0.646 31.114 31.823 -0.106 0.000 0.651 63 V HN 0.484 nan 8.190 nan 0.000 0.449 64 T N -0.563 113.842 114.554 -0.248 0.000 2.652 64 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 64 T C 1.924 176.193 174.700 -0.720 0.000 1.039 64 T CA 1.914 63.781 62.100 -0.389 0.000 1.153 64 T CB -0.237 68.434 68.868 -0.328 0.000 0.863 64 T HN 0.448 nan 8.240 nan 0.000 0.428 65 E N 1.235 121.080 120.200 -0.590 0.000 2.085 65 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 65 E C 2.010 178.408 176.600 -0.337 0.000 0.994 65 E CA 1.161 57.233 56.400 -0.546 0.000 0.801 65 E CB -0.343 29.211 29.700 -0.243 0.000 0.743 65 E HN 0.432 nan 8.360 nan 0.000 0.453 66 N N -0.755 117.797 118.700 -0.246 0.000 2.381 66 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 66 N C 1.227 176.676 175.510 -0.101 0.000 1.025 66 N CA 1.149 54.117 53.050 -0.137 0.000 0.888 66 N CB -0.089 38.332 38.487 -0.111 0.000 0.965 66 N HN 0.201 nan 8.380 nan 0.000 0.438 67 A N -0.951 121.771 122.820 -0.163 0.000 2.123 67 A HA 0.028 4.348 4.320 -0.000 0.000 0.214 67 A C 0.399 178.012 177.584 0.049 0.000 1.152 67 A CA 0.165 52.157 52.037 -0.075 0.000 0.728 67 A CB -0.573 18.369 19.000 -0.098 0.000 0.814 67 A HN 0.358 nan 8.150 nan 0.000 0.464 68 Y N 0.859 121.143 120.300 -0.027 0.000 2.570 68 Y HA 0.109 4.659 4.550 0.000 0.000 0.358 68 Y C 0.993 176.880 175.900 -0.022 0.000 1.185 68 Y CA -0.944 57.142 58.100 -0.024 0.000 1.299 68 Y CB -1.735 36.709 38.460 -0.026 0.000 1.219 68 Y HN 0.265 nan 8.280 nan 0.000 0.482 69 L N -0.768 120.462 121.223 0.012 0.000 4.571 69 L HA -0.327 4.013 4.340 -0.000 0.000 0.547 69 L C 1.027 177.903 176.870 0.011 0.000 0.909 69 L CA 0.578 55.424 54.840 0.011 0.000 0.901 69 L CB -1.526 40.541 42.059 0.013 0.000 1.881 69 L HN 0.381 nan 8.230 nan 0.000 0.984 70 A N -0.326 122.499 122.820 0.007 0.000 2.535 70 A HA 0.450 4.769 4.320 -0.000 0.000 0.290 70 A C 0.949 178.532 177.584 -0.002 0.000 1.270 70 A CA 1.017 53.055 52.037 0.001 0.000 0.937 70 A CB 0.069 19.065 19.000 -0.006 0.000 1.096 70 A HN 0.637 nan 8.150 nan 0.000 0.534 71 A N 2.606 125.454 122.820 0.048 0.000 1.766 71 A HA 0.640 4.960 4.320 -0.000 0.000 0.172 71 A C 1.296 178.918 177.584 0.063 0.000 1.489 71 A CA 0.925 52.979 52.037 0.029 0.000 1.662 71 A CB -1.126 17.874 19.000 -0.001 0.000 1.591 71 A HN 2.331 nan 8.150 nan 0.000 0.804 75 E N 2.607 122.592 120.200 -0.357 0.000 2.248 75 E HA 0.316 4.666 4.350 -0.000 0.000 0.272 75 E C -1.870 174.427 176.600 -0.506 0.000 1.008 75 E CA -1.766 54.253 56.400 -0.635 0.000 0.856 75 E CB 1.869 30.783 29.700 -1.310 0.000 1.120 75 E HN 0.251 nan 8.360 nan 0.000 0.397 76 P HA -0.192 nan 4.420 nan 0.000 0.216 76 P C 1.371 178.148 177.300 -0.871 0.000 1.153 76 P CA 1.795 64.560 63.100 -0.558 0.000 0.858 76 P CB 0.212 31.577 31.700 -0.558 0.000 0.789 77 S N -2.317 112.778 115.700 -1.008 0.000 2.402 77 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 77 S C 1.797 176.363 174.600 -0.057 0.000 1.021 77 S CA 1.062 58.862 58.200 -0.667 0.000 0.974 77 S CB -1.629 61.407 63.200 -0.274 0.000 0.800 77 S HN 0.054 nan 8.310 nan 0.000 0.484 78 Y N 1.891 122.117 120.300 -0.123 0.000 2.220 78 Y HA 0.234 4.784 4.550 -0.000 0.000 0.291 78 Y C 2.355 178.263 175.900 0.014 0.000 1.129 78 Y CA -0.566 57.516 58.100 -0.030 0.000 1.161 78 Y CB -0.982 37.445 38.460 -0.054 0.000 0.997 78 Y HN 0.260 nan 8.280 nan 0.000 0.522 79 I N -1.216 119.426 120.570 0.119 0.000 2.286 79 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 79 I C 2.321 178.534 176.117 0.160 0.000 1.115 79 I CA 1.614 62.984 61.300 0.116 0.000 1.392 79 I CB -0.550 37.474 38.000 0.040 0.000 1.065 79 I HN 0.117 nan 8.210 nan 0.000 0.418 80 F N 2.190 122.152 119.950 0.019 0.000 2.084 80 F HA -0.226 4.301 4.527 -0.000 0.000 0.296 80 F C 2.480 178.348 175.800 0.115 0.000 1.111 80 F CA 1.824 59.881 58.000 0.094 0.000 1.224 80 F CB -0.148 38.977 39.000 0.208 0.000 0.991 80 F HN -0.087 nan 8.300 nan 0.000 0.471 81 E N -0.396 119.951 120.200 0.245 0.000 2.118 81 E HA -0.289 4.061 4.350 -0.000 0.000 0.195 81 E C 2.015 178.629 176.600 0.022 0.000 0.992 81 E CA 1.769 58.256 56.400 0.145 0.000 0.804 81 E CB -0.812 29.024 29.700 0.228 0.000 0.741 81 E HN 0.620 nan 8.360 nan 0.000 0.458 82 Y N 0.555 120.830 120.300 -0.042 0.000 2.089 82 Y HA -0.191 4.359 4.550 0.000 0.000 0.282 82 Y C 1.890 177.726 175.900 -0.107 0.000 1.139 82 Y CA 1.915 59.982 58.100 -0.055 0.000 1.123 82 Y CB -0.506 37.934 38.460 -0.032 0.000 0.980 82 Y HN 0.036 nan 8.280 nan 0.000 0.493 83 L N -0.207 120.846 121.223 -0.284 0.000 2.042 83 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 83 L C 2.800 179.423 176.870 -0.412 0.000 1.076 83 L CA 1.235 55.840 54.840 -0.393 0.000 0.749 83 L CB -1.168 40.741 42.059 -0.251 0.000 0.893 83 L HN 0.367 nan 8.230 nan 0.000 0.432 84 A N -0.293 122.223 122.820 -0.506 0.000 1.883 84 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 84 A C 2.375 179.837 177.584 -0.204 0.000 1.186 84 A CA 2.456 54.241 52.037 -0.420 0.000 0.624 84 A CB -0.997 17.699 19.000 -0.506 0.000 0.822 84 A HN 0.381 nan 8.150 nan 0.000 0.444 85 T N -0.262 114.182 114.554 -0.183 0.000 2.684 85 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 85 T C 1.896 176.530 174.700 -0.109 0.000 1.036 85 T CA 1.779 63.824 62.100 -0.091 0.000 1.148 85 T CB -0.508 68.314 68.868 -0.077 0.000 0.863 85 T HN 0.166 nan 8.240 nan 0.000 0.436 86 V N 1.720 121.479 119.914 -0.258 0.000 2.295 86 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 86 V C 2.617 178.628 176.094 -0.138 0.000 1.049 86 V CA 1.425 63.584 62.300 -0.235 0.000 1.024 86 V CB -0.571 31.024 31.823 -0.380 0.000 0.648 86 V HN 0.435 nan 8.190 nan 0.000 0.447 87 M N -1.059 118.455 119.600 -0.144 0.000 2.108 87 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 87 M C 2.235 178.512 176.300 -0.038 0.000 1.066 87 M CA 1.951 57.191 55.300 -0.099 0.000 1.107 87 M CB -1.289 31.234 32.600 -0.129 0.000 1.356 87 M HN 0.503 nan 8.290 nan 0.000 0.406 88 Y N 0.905 121.132 120.300 -0.122 0.000 2.314 88 Y HA -0.196 4.354 4.550 -0.000 0.000 0.293 88 Y C 2.440 178.300 175.900 -0.067 0.000 1.129 88 Y CA 1.475 59.525 58.100 -0.083 0.000 1.201 88 Y CB 0.028 38.448 38.460 -0.067 0.000 0.999 88 Y HN 0.327 nan 8.280 nan 0.000 0.541 89 Q N -0.490 119.252 119.800 -0.098 0.000 2.123 89 Q HA -0.152 4.188 4.340 -0.000 0.000 0.199 89 Q C 2.217 178.120 176.000 -0.161 0.000 0.966 89 Q CA 0.946 56.663 55.803 -0.143 0.000 0.845 89 Q CB -0.019 28.683 28.738 -0.061 0.000 0.907 89 Q HN 0.306 nan 8.270 nan 0.000 0.439 90 R N 1.107 121.532 120.500 -0.124 0.000 2.092 90 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 90 R C 0.972 177.197 176.300 -0.126 0.000 1.119 90 R CA 0.771 56.810 56.100 -0.102 0.000 0.970 90 R CB -0.522 29.734 30.300 -0.073 0.000 0.864 90 R HN 0.175 nan 8.270 nan 0.000 0.440 91 R N 1.583 121.979 120.500 -0.173 0.000 2.459 91 R HA 0.073 4.413 4.340 -0.000 0.000 0.301 91 R C 0.222 176.391 176.300 -0.217 0.000 1.286 91 R CA 0.371 56.364 56.100 -0.177 0.000 1.046 91 R CB -0.041 30.155 30.300 -0.173 0.000 1.071 91 R HN -0.142 nan 8.270 nan 0.000 0.512 92 M N 2.577 122.138 119.600 -0.064 0.000 2.738 92 M HA 0.147 4.627 4.480 -0.000 0.000 0.295 92 M C -0.226 176.070 176.300 -0.006 0.000 1.266 92 M CA 0.246 55.526 55.300 -0.033 0.000 0.985 92 M CB -0.873 31.716 32.600 -0.018 0.000 1.365 92 M HN 0.790 nan 8.290 nan 0.000 0.492 93 N N 1.759 120.449 118.700 -0.016 0.000 2.711 93 N HA 0.198 4.938 4.740 -0.000 0.000 0.263 93 N C -2.879 172.635 175.510 0.006 0.000 1.667 93 N CA -0.986 52.070 53.050 0.010 0.000 0.785 93 N CB 1.931 40.413 38.487 -0.008 0.000 1.231 93 N HN -0.012 nan 8.380 nan 0.000 0.503 94 P HA 0.088 nan 4.420 nan 0.000 0.272 94 P C -0.481 176.854 177.300 0.059 0.000 1.240 94 P CA -0.225 62.872 63.100 -0.005 0.000 0.791 94 P CB 1.549 33.194 31.700 -0.092 0.000 0.978 95 L N 1.615 122.850 121.223 0.019 0.000 2.259 95 L HA 0.251 4.591 4.340 -0.000 0.000 0.288 95 L C 0.874 177.798 176.870 0.090 0.000 1.051 95 L CA -0.533 54.345 54.840 0.064 0.000 0.824 95 L CB 0.375 42.453 42.059 0.032 0.000 1.206 95 L HN 0.478 nan 8.230 nan 0.000 0.429 96 W N 5.712 127.008 121.300 -0.007 0.000 1.282 96 W HA 0.058 4.718 4.660 -0.000 0.000 0.527 96 W C -0.502 176.025 176.519 0.014 0.000 0.616 96 W CA 0.103 57.452 57.345 0.006 0.000 2.357 96 W CB -0.160 29.307 29.460 0.013 0.000 1.453 96 W HN 0.660 nan 8.180 nan 0.000 0.188 97 N N 1.041 119.763 118.700 0.037 0.000 2.697 97 N HA 0.696 5.436 4.740 -0.000 0.000 0.272 97 N C -1.377 174.093 175.510 -0.067 0.000 1.381 97 N CA -0.797 52.274 53.050 0.035 0.000 0.797 97 N CB 1.565 40.072 38.487 0.032 0.000 1.523 97 N HN -0.008 nan 8.380 nan 0.000 0.518 98 A N 0.695 123.480 122.820 -0.057 0.000 2.353 98 A HA 0.761 5.081 4.320 -0.000 0.000 0.299 98 A C -1.239 176.236 177.584 -0.181 0.000 1.089 98 A CA -0.365 51.565 52.037 -0.180 0.000 0.736 98 A CB 0.198 19.202 19.000 0.006 0.000 1.195 98 A HN 0.590 nan 8.150 nan 0.000 0.447 99 I N 2.293 122.653 120.570 -0.349 0.000 2.569 99 I HA 0.524 4.694 4.170 -0.000 0.000 0.296 99 I C -0.703 175.341 176.117 -0.121 0.000 1.028 99 I CA -0.488 60.709 61.300 -0.171 0.000 1.082 99 I CB 2.193 40.117 38.000 -0.127 0.000 1.264 99 I HN 0.518 nan 8.210 nan 0.000 0.429 100 I N 5.661 126.262 120.570 0.051 0.000 2.466 100 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 100 I C -0.939 175.289 176.117 0.186 0.000 1.026 100 I CA -0.846 60.542 61.300 0.148 0.000 1.078 100 I CB 2.147 40.246 38.000 0.164 0.000 1.249 100 I HN 0.137 nan 8.210 nan 0.000 0.429 101 V N 5.860 125.943 119.914 0.281 0.000 2.347 101 V HA 0.615 4.735 4.120 -0.000 0.000 0.280 101 V C 0.310 176.594 176.094 0.316 0.000 1.021 101 V CA -0.412 62.083 62.300 0.325 0.000 0.847 101 V CB 1.277 33.415 31.823 0.525 0.000 0.990 101 V HN 0.798 nan 8.190 nan 0.000 0.444 102 A N 3.962 126.914 122.820 0.221 0.000 2.330 102 A HA 1.024 5.344 4.320 -0.000 0.000 0.327 102 A C 0.260 177.943 177.584 0.164 0.000 1.155 102 A CA 0.130 52.280 52.037 0.188 0.000 0.803 102 A CB 1.609 20.681 19.000 0.120 0.000 1.208 102 A HN 1.290 nan 8.150 nan 0.000 0.477 103 G N -0.731 108.170 108.800 0.168 0.000 2.349 103 G HA2 0.525 4.485 3.960 -0.000 0.000 0.294 103 G HA3 0.525 4.485 3.960 -0.000 0.000 0.294 103 G C -1.925 173.020 174.900 0.075 0.000 1.380 103 G CA -0.293 44.860 45.100 0.089 0.000 0.811 103 G HN 1.154 nan 8.290 nan 0.000 0.519 104 V N 1.515 121.438 119.914 0.014 0.000 2.444 104 V HA 0.345 4.465 4.120 -0.000 0.000 0.294 104 V C 0.740 176.811 176.094 -0.038 0.000 1.022 104 V CA -0.625 61.672 62.300 -0.006 0.000 0.850 104 V CB 1.489 33.298 31.823 -0.023 0.000 0.992 104 V HN 0.777 nan 8.190 nan 0.000 0.426 105 Q N 3.658 123.438 119.800 -0.032 0.000 1.941 105 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 105 Q C 2.174 178.133 176.000 -0.069 0.000 0.982 105 Q CA 1.893 57.648 55.803 -0.080 0.000 0.839 105 Q CB -0.512 28.200 28.738 -0.045 0.000 0.904 105 Q HN 0.978 nan 8.270 nan 0.000 0.427 106 G N 1.350 110.137 108.800 -0.022 0.000 2.470 106 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.220 106 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.220 106 G C 0.091 174.973 174.900 -0.030 0.000 1.121 106 G CA 0.217 45.303 45.100 -0.025 0.000 0.766 106 G HN 0.228 nan 8.290 nan 0.000 0.553 107 D N 0.782 121.171 120.400 -0.019 0.000 2.488 107 D HA 0.252 4.892 4.640 -0.000 0.000 0.238 107 D C 0.554 176.849 176.300 -0.008 0.000 1.138 107 D CA 0.382 54.373 54.000 -0.015 0.000 0.873 107 D CB 0.651 41.454 40.800 0.005 0.000 1.183 107 D HN 0.204 nan 8.370 nan 0.000 0.458 108 Q N 0.826 120.604 119.800 -0.036 0.000 2.340 108 Q HA 0.444 4.784 4.340 -0.000 0.000 0.249 108 Q C -0.718 175.296 176.000 0.025 0.000 0.957 108 Q CA -0.095 55.685 55.803 -0.038 0.000 0.882 108 Q CB 0.786 29.459 28.738 -0.109 0.000 1.235 108 Q HN 0.404 nan 8.270 nan 0.000 0.439 109 F N 2.579 122.475 119.950 -0.090 0.000 2.507 109 F HA 0.581 5.108 4.527 0.000 0.000 0.328 109 F C -1.773 173.978 175.800 -0.082 0.000 1.136 109 F CA -1.086 56.859 58.000 -0.092 0.000 0.930 109 F CB 0.995 39.942 39.000 -0.088 0.000 1.166 109 F HN 0.421 nan 8.300 nan 0.000 0.436 110 L N 7.131 128.003 121.223 -0.585 0.000 2.504 110 L HA 0.589 4.929 4.340 -0.000 0.000 0.265 110 L C -1.290 175.258 176.870 -0.537 0.000 0.975 110 L CA -0.230 54.407 54.840 -0.338 0.000 0.864 110 L CB 1.427 43.389 42.059 -0.162 0.000 1.212 110 L HN 0.750 nan 8.230 nan 0.000 0.416 111 R N 2.833 123.068 120.500 -0.441 0.000 2.668 111 R HA 0.478 4.818 4.340 -0.000 0.000 0.272 111 R C -2.016 174.254 176.300 -0.049 0.000 1.019 111 R CA -0.705 55.097 56.100 -0.497 0.000 0.894 111 R CB 1.967 31.508 30.300 -1.266 0.000 1.228 111 R HN 0.580 nan 8.270 nan 0.000 0.460 112 Y N 2.839 123.050 120.300 -0.148 0.000 2.446 112 Y HA 0.718 5.268 4.550 -0.000 0.000 0.338 112 Y C -1.511 174.403 175.900 0.023 0.000 1.055 112 Y CA -0.660 57.397 58.100 -0.072 0.000 1.101 112 Y CB 1.935 40.170 38.460 -0.375 0.000 1.221 112 Y HN 0.343 nan 8.280 nan 0.000 0.460 113 V N 5.987 125.628 119.914 -0.455 0.000 2.969 113 V HA 0.485 4.605 4.120 -0.000 0.000 0.304 113 V C -1.819 173.862 176.094 -0.687 0.000 1.192 113 V CA -0.431 61.636 62.300 -0.389 0.000 0.962 113 V CB 1.887 33.533 31.823 -0.295 0.000 1.045 113 V HN 1.068 nan 8.190 nan 0.000 0.428 114 N N 4.249 122.706 118.700 -0.405 0.000 3.091 114 N HA 0.412 5.152 4.740 -0.000 0.000 0.329 114 N C 0.872 176.277 175.510 -0.176 0.000 1.430 114 N CA -0.306 52.564 53.050 -0.301 0.000 0.755 114 N CB 0.770 39.171 38.487 -0.143 0.000 1.626 114 N HN 0.772 nan 8.380 nan 0.000 0.614 115 L N -2.189 118.918 121.223 -0.192 0.000 2.351 115 L HA 0.082 4.422 4.340 -0.000 0.000 0.220 115 L C 0.866 177.632 176.870 -0.174 0.000 1.127 115 L CA 1.383 56.089 54.840 -0.224 0.000 0.786 115 L CB -0.488 41.314 42.059 -0.427 0.000 0.914 115 L HN 0.437 nan 8.230 nan 0.000 0.443 116 L N 0.375 121.534 121.223 -0.108 0.000 2.529 116 L HA 0.275 4.615 4.340 -0.000 0.000 0.223 116 L C 1.682 178.598 176.870 0.076 0.000 1.113 116 L CA 0.602 55.420 54.840 -0.035 0.000 0.861 116 L CB -0.213 41.845 42.059 -0.001 0.000 1.012 116 L HN 0.633 nan 8.230 nan 0.000 0.461 117 G N 0.028 108.863 108.800 0.058 0.000 2.175 117 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 117 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 117 G C 0.274 175.223 174.900 0.081 0.000 0.982 117 G CA 0.007 45.189 45.100 0.137 0.000 0.641 117 G HN 0.074 nan 8.290 nan 0.000 0.527 118 V N 2.111 122.079 119.914 0.089 0.000 2.637 118 V HA 0.567 4.687 4.120 -0.000 0.000 0.296 118 V C 0.991 177.152 176.094 0.110 0.000 1.046 118 V CA 0.932 63.307 62.300 0.124 0.000 1.066 118 V CB 1.140 33.081 31.823 0.198 0.000 0.968 118 V HN 0.935 nan 8.190 nan 0.000 0.483 119 T N 2.599 117.227 114.554 0.123 0.000 2.906 119 T HA 0.853 5.203 4.350 -0.000 0.000 0.295 119 T C -1.080 173.690 174.700 0.117 0.000 1.061 119 T CA -0.689 61.480 62.100 0.114 0.000 1.000 119 T CB 2.100 71.138 68.868 0.282 0.000 1.103 119 T HN 0.860 nan 8.240 nan 0.000 0.486 120 Y N -1.909 118.486 120.300 0.159 0.000 2.662 120 Y HA 0.772 5.322 4.550 0.000 0.000 0.334 120 Y C -1.082 174.773 175.900 -0.075 0.000 1.185 120 Y CA -1.305 56.795 58.100 0.001 0.000 1.074 120 Y CB 0.681 39.111 38.460 -0.050 0.000 1.330 120 Y HN 0.741 nan 8.280 nan 0.000 0.458 121 S N 0.964 116.721 115.700 0.095 0.000 2.566 121 S HA 0.877 5.347 4.470 -0.000 0.000 0.298 121 S C -1.143 173.444 174.600 -0.022 0.000 1.083 121 S CA -0.603 57.567 58.200 -0.050 0.000 0.978 121 S CB 1.878 64.953 63.200 -0.208 0.000 1.073 121 S HN 0.848 nan 8.310 nan 0.000 0.491 122 S N 0.714 116.384 115.700 -0.050 0.000 2.567 122 S HA 0.484 4.954 4.470 -0.000 0.000 0.270 122 S C -2.512 172.053 174.600 -0.059 0.000 1.152 122 S CA -1.008 57.159 58.200 -0.054 0.000 0.835 122 S CB 1.082 64.253 63.200 -0.048 0.000 1.115 122 S HN 0.323 nan 8.310 nan 0.000 0.459 123 P HA 0.026 nan 4.420 nan 0.000 0.219 123 P C 0.220 177.507 177.300 -0.022 0.000 1.146 123 P CA 1.236 64.311 63.100 -0.041 0.000 0.808 123 P CB 0.010 31.689 31.700 -0.034 0.000 0.779 124 T N -3.095 111.448 114.554 -0.019 0.000 2.900 124 T HA 0.693 5.043 4.350 -0.000 0.000 0.295 124 T C -0.996 173.707 174.700 0.005 0.000 1.044 124 T CA -0.842 61.257 62.100 -0.001 0.000 0.995 124 T CB 1.340 70.206 68.868 -0.002 0.000 1.072 124 T HN -0.216 nan 8.240 nan 0.000 0.473 125 L N 1.364 122.608 121.223 0.034 0.000 2.482 125 L HA 0.853 5.193 4.340 -0.000 0.000 0.263 125 L C -0.661 176.262 176.870 0.088 0.000 0.957 125 L CA -1.149 53.732 54.840 0.068 0.000 0.836 125 L CB 2.212 44.341 42.059 0.117 0.000 1.324 125 L HN 1.129 nan 8.230 nan 0.000 0.406 126 A N 0.868 123.742 122.820 0.090 0.000 2.574 126 A HA 0.841 5.161 4.320 -0.000 0.000 0.297 126 A C -0.593 177.081 177.584 0.148 0.000 1.062 126 A CA -0.430 51.673 52.037 0.111 0.000 0.686 126 A CB 2.086 21.127 19.000 0.068 0.000 1.285 126 A HN 0.632 nan 8.150 nan 0.000 0.403 127 T N -0.945 113.730 114.554 0.202 0.000 2.952 127 T HA 0.742 5.092 4.350 -0.000 0.000 0.286 127 T C 1.088 175.911 174.700 0.205 0.000 1.024 127 T CA 0.608 62.862 62.100 0.256 0.000 1.029 127 T CB 1.129 70.172 68.868 0.292 0.000 1.094 127 T HN 2.648 nan 8.240 nan 0.000 0.515 128 G N 1.195 110.120 108.800 0.208 0.000 2.672 128 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.324 128 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.324 128 G C 0.535 175.572 174.900 0.228 0.000 1.286 128 G CA 0.901 46.130 45.100 0.216 0.000 1.004 128 G HN 0.787 nan 8.290 nan 0.000 0.548 129 F N 2.530 122.595 119.950 0.192 0.000 2.171 129 F HA 0.084 4.611 4.527 -0.000 0.000 0.300 129 F C 2.965 178.870 175.800 0.174 0.000 1.090 129 F CA 2.538 60.659 58.000 0.201 0.000 1.293 129 F CB -0.595 38.479 39.000 0.123 0.000 1.013 129 F HN 0.487 nan 8.300 nan 0.000 0.486 130 G N -0.844 108.139 108.800 0.305 0.000 2.448 130 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 130 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 130 G C 1.839 176.797 174.900 0.096 0.000 1.127 130 G CA 0.716 45.926 45.100 0.184 0.000 0.766 130 G HN 0.489 nan 8.290 nan 0.000 0.552 131 A N 0.499 123.343 122.820 0.040 0.000 1.933 131 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 131 A C 2.086 179.531 177.584 -0.231 0.000 1.175 131 A CA 1.878 53.838 52.037 -0.129 0.000 0.628 131 A CB -0.520 18.338 19.000 -0.237 0.000 0.814 131 A HN 0.499 nan 8.150 nan 0.000 0.444 132 H N -1.678 117.373 119.070 -0.031 0.000 2.448 132 H HA 0.228 4.784 4.556 0.000 0.000 0.292 132 H C 1.886 177.222 175.328 0.014 0.000 1.035 132 H CA 1.574 57.594 56.048 -0.047 0.000 1.349 132 H CB 0.046 29.723 29.762 -0.141 0.000 1.425 132 H HN 0.415 nan 8.280 nan 0.000 0.539 133 M N -1.236 118.473 119.600 0.181 0.000 2.449 133 M HA 0.293 4.773 4.480 -0.000 0.000 0.262 133 M C 1.984 178.339 176.300 0.092 0.000 1.152 133 M CA 0.478 55.869 55.300 0.151 0.000 1.104 133 M CB 0.772 33.503 32.600 0.219 0.000 1.416 133 M HN 0.282 nan 8.290 nan 0.000 0.519 134 A N 0.861 123.729 122.820 0.079 0.000 1.887 134 A HA -0.002 4.318 4.320 -0.000 0.000 0.212 134 A C 1.776 179.372 177.584 0.019 0.000 1.198 134 A CA 0.973 53.037 52.037 0.045 0.000 0.628 134 A CB -0.475 18.553 19.000 0.046 0.000 0.847 134 A HN 0.342 nan 8.150 nan 0.000 0.449 135 N N 0.421 119.123 118.700 0.003 0.000 2.094 135 N HA -0.122 4.618 4.740 -0.000 0.000 0.191 135 N C -0.875 174.624 175.510 -0.018 0.000 1.023 135 N CA 1.835 54.873 53.050 -0.020 0.000 0.857 135 N CB -1.466 36.986 38.487 -0.058 0.000 1.013 135 N HN 0.309 nan 8.380 nan 0.000 0.426 136 P HA -0.040 nan 4.420 nan 0.000 0.217 136 P C 1.603 178.902 177.300 -0.002 0.000 1.150 136 P CA 0.831 63.926 63.100 -0.007 0.000 0.832 136 P CB 0.062 31.765 31.700 0.004 0.000 0.787 137 L N -1.717 119.510 121.223 0.007 0.000 2.095 137 L HA -0.071 4.269 4.340 -0.000 0.000 0.204 137 L C 2.330 179.201 176.870 0.003 0.000 1.080 137 L CA 1.088 55.932 54.840 0.006 0.000 0.759 137 L CB -0.894 41.172 42.059 0.012 0.000 0.914 137 L HN -0.066 nan 8.230 nan 0.000 0.439 138 L N -0.547 120.678 121.223 0.003 0.000 2.201 138 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 138 L C 2.510 179.380 176.870 -0.000 0.000 1.105 138 L CA 0.968 55.810 54.840 0.004 0.000 0.775 138 L CB -0.443 41.621 42.059 0.008 0.000 0.913 138 L HN 0.197 nan 8.230 nan 0.000 0.440 139 R N 0.077 120.572 120.500 -0.008 0.000 2.276 139 R HA -0.058 4.282 4.340 -0.000 0.000 0.203 139 R C 1.943 178.236 176.300 -0.011 0.000 1.017 139 R CA 0.464 56.555 56.100 -0.014 0.000 1.010 139 R CB 0.009 30.294 30.300 -0.026 0.000 0.900 139 R HN 0.293 nan 8.270 nan 0.000 0.469 140 K N 0.044 120.439 120.400 -0.007 0.000 2.366 140 K HA 0.041 4.361 4.320 -0.000 0.000 0.198 140 K C 0.581 177.179 176.600 -0.004 0.000 1.044 140 K CA 0.366 56.649 56.287 -0.007 0.000 0.973 140 K CB 0.425 32.922 32.500 -0.005 0.000 0.767 140 K HN -0.067 nan 8.250 nan 0.000 0.475 145 K N 0.964 121.380 120.400 0.026 0.000 2.444 145 K HA 0.218 4.538 4.320 -0.000 0.000 0.193 145 K C -0.032 176.590 176.600 0.036 0.000 1.024 145 K CA 0.662 56.965 56.287 0.026 0.000 1.077 145 K CB 0.338 32.848 32.500 0.016 0.000 0.833 145 K HN 0.174 nan 8.250 nan 0.000 0.517 146 T N 1.856 116.445 114.554 0.059 0.000 2.771 146 T HA 0.146 4.496 4.350 -0.000 0.000 0.281 146 T C 0.139 174.906 174.700 0.110 0.000 0.982 146 T CA -0.709 61.435 62.100 0.074 0.000 0.978 146 T CB 1.565 70.487 68.868 0.089 0.000 0.930 146 T HN 0.199 nan 8.240 nan 0.000 0.447 147 T N -0.274 114.307 114.554 0.045 0.000 2.902 147 T HA 0.363 4.713 4.350 -0.000 0.000 0.280 147 T C 1.664 176.264 174.700 -0.167 0.000 0.992 147 T CA -0.868 61.234 62.100 0.003 0.000 1.015 147 T CB 0.757 69.614 68.868 -0.018 0.000 1.044 147 T HN 0.178 nan 8.240 nan 0.000 0.520 148 V N 1.594 121.302 119.914 -0.343 0.000 2.332 148 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 148 V C 2.884 178.769 176.094 -0.348 0.000 1.055 148 V CA 1.829 63.716 62.300 -0.688 0.000 1.038 148 V CB -1.317 30.202 31.823 -0.506 0.000 0.651 148 V HN 0.803 nan 8.190 nan 0.000 0.450 149 Q N 0.122 119.809 119.800 -0.187 0.000 2.020 149 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 149 Q C 2.301 178.247 176.000 -0.090 0.000 0.982 149 Q CA 1.976 57.712 55.803 -0.111 0.000 0.838 149 Q CB -0.857 27.842 28.738 -0.066 0.000 0.899 149 Q HN 0.513 nan 8.270 nan 0.000 0.423 150 V N 0.795 120.663 119.914 -0.077 0.000 2.255 150 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 150 V C 2.174 178.238 176.094 -0.051 0.000 1.051 150 V CA 1.871 64.143 62.300 -0.047 0.000 1.018 150 V CB -1.260 30.548 31.823 -0.025 0.000 0.641 150 V HN 0.465 nan 8.190 nan 0.000 0.445 151 A N -0.383 122.388 122.820 -0.081 0.000 1.865 151 A HA -0.318 4.002 4.320 -0.000 0.000 0.217 151 A C 2.303 179.850 177.584 -0.062 0.000 1.191 151 A CA 2.237 54.236 52.037 -0.062 0.000 0.623 151 A CB -0.649 18.296 19.000 -0.092 0.000 0.826 151 A HN 0.635 nan 8.150 nan 0.000 0.444 152 E N -0.519 119.617 120.200 -0.107 0.000 2.153 152 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 152 E C 2.020 178.607 176.600 -0.021 0.000 0.988 152 E CA 1.253 57.617 56.400 -0.059 0.000 0.811 152 E CB -0.129 29.524 29.700 -0.078 0.000 0.746 152 E HN 0.770 nan 8.360 nan 0.000 0.466 153 E N -0.111 120.072 120.200 -0.029 0.000 2.047 153 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 153 E C 1.948 178.544 176.600 -0.006 0.000 0.987 153 E CA 0.973 57.367 56.400 -0.011 0.000 0.799 153 E CB -0.131 29.560 29.700 -0.015 0.000 0.752 153 E HN 0.325 nan 8.360 nan 0.000 0.449 154 A N 1.462 124.276 122.820 -0.010 0.000 1.877 154 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 154 A C 2.149 179.728 177.584 -0.008 0.000 1.186 154 A CA 1.240 53.274 52.037 -0.006 0.000 0.620 154 A CB -0.511 18.488 19.000 -0.001 0.000 0.822 154 A HN 0.314 nan 8.150 nan 0.000 0.443 155 I N -0.026 120.542 120.570 -0.004 0.000 2.179 155 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 155 I C 2.530 178.626 176.117 -0.035 0.000 1.088 155 I CA 1.282 62.577 61.300 -0.008 0.000 1.357 155 I CB -1.273 36.737 38.000 0.016 0.000 1.051 155 I HN 0.146 nan 8.210 nan 0.000 0.409 156 V N 1.422 121.335 119.914 -0.001 0.000 2.407 156 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 156 V C 2.383 178.442 176.094 -0.058 0.000 1.055 156 V CA 2.017 64.318 62.300 0.002 0.000 1.049 156 V CB -0.950 30.923 31.823 0.084 0.000 0.662 156 V HN 0.535 nan 8.190 nan 0.000 0.455 157 N N 0.515 119.195 118.700 -0.035 0.000 2.142 157 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 157 N C 1.915 177.388 175.510 -0.061 0.000 1.023 157 N CA 1.545 54.573 53.050 -0.037 0.000 0.852 157 N CB 0.003 38.483 38.487 -0.011 0.000 0.998 157 N HN 0.448 nan 8.380 nan 0.000 0.424 158 A N 1.604 124.390 122.820 -0.057 0.000 1.908 158 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 158 A C 2.254 179.773 177.584 -0.107 0.000 1.181 158 A CA 1.276 53.282 52.037 -0.052 0.000 0.627 158 A CB -0.447 18.533 19.000 -0.033 0.000 0.818 158 A HN 0.305 nan 8.150 nan 0.000 0.445 159 M N -0.819 118.655 119.600 -0.211 0.000 2.213 159 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 159 M C 2.169 178.302 176.300 -0.277 0.000 1.062 159 M CA 1.803 56.887 55.300 -0.360 0.000 1.105 159 M CB -1.206 30.886 32.600 -0.846 0.000 1.385 159 M HN 0.632 nan 8.290 nan 0.000 0.417 160 R N 0.144 120.502 120.500 -0.237 0.000 2.066 160 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 160 R C 2.061 178.156 176.300 -0.340 0.000 1.131 160 R CA 1.277 57.212 56.100 -0.275 0.000 0.955 160 R CB -0.152 29.993 30.300 -0.259 0.000 0.851 160 R HN 0.165 nan 8.270 nan 0.000 0.432 161 V N 1.721 121.540 119.914 -0.158 0.000 2.332 161 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 161 V C 2.407 178.521 176.094 0.034 0.000 1.055 161 V CA 1.821 64.129 62.300 0.014 0.000 1.038 161 V CB -0.426 31.438 31.823 0.068 0.000 0.651 161 V HN 0.357 nan 8.190 nan 0.000 0.450 162 L N -1.399 119.823 121.223 -0.002 0.000 2.083 162 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 162 L C 2.481 179.356 176.870 0.009 0.000 1.083 162 L CA 1.805 56.650 54.840 0.009 0.000 0.752 162 L CB -0.675 41.387 42.059 0.005 0.000 0.899 162 L HN 0.398 nan 8.230 nan 0.000 0.433 163 Y N -0.762 119.456 120.300 -0.136 0.000 2.352 163 Y HA -0.242 4.308 4.550 0.000 0.000 0.292 163 Y C 2.252 178.168 175.900 0.028 0.000 1.136 163 Y CA 1.055 59.101 58.100 -0.090 0.000 1.227 163 Y CB -0.168 38.213 38.460 -0.133 0.000 0.991 163 Y HN 0.068 nan 8.280 nan 0.000 0.545 164 Y N 0.023 120.288 120.300 -0.058 0.000 2.206 164 Y HA -0.053 4.497 4.550 0.000 0.000 0.292 164 Y C 2.081 177.902 175.900 -0.133 0.000 1.123 164 Y CA 1.378 59.403 58.100 -0.126 0.000 1.142 164 Y CB -0.181 38.213 38.460 -0.109 0.000 1.006 164 Y HN -0.018 nan 8.280 nan 0.000 0.518 165 R N -0.376 120.157 120.500 0.054 0.000 2.365 165 R HA 0.123 4.463 4.340 -0.000 0.000 0.223 165 R C -0.452 175.689 176.300 -0.264 0.000 0.899 165 R CA 0.149 56.224 56.100 -0.042 0.000 1.059 165 R CB -0.113 30.213 30.300 0.042 0.000 1.086 165 R HN 0.159 nan 8.270 nan 0.000 0.522 166 D N 0.777 120.945 120.400 -0.386 0.000 2.373 166 D HA 0.289 4.929 4.640 -0.000 0.000 0.227 166 D C 0.680 176.774 176.300 -0.344 0.000 1.091 166 D CA -0.326 53.249 54.000 -0.708 0.000 0.840 166 D CB 1.640 42.028 40.800 -0.686 0.000 1.060 166 D HN 0.053 nan 8.370 nan 0.000 0.502 167 A N 4.934 127.588 122.820 -0.276 0.000 2.216 167 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 167 A C 1.496 179.043 177.584 -0.062 0.000 1.160 167 A CA 0.709 52.673 52.037 -0.121 0.000 0.725 167 A CB -0.004 18.956 19.000 -0.066 0.000 0.784 167 A HN 0.438 nan 8.150 nan 0.000 0.472 168 R N 0.349 120.809 120.500 -0.067 0.000 2.586 168 R HA 0.147 4.487 4.340 -0.000 0.000 0.336 168 R C 0.204 176.530 176.300 0.043 0.000 1.060 168 R CA 0.587 56.694 56.100 0.013 0.000 1.079 168 R CB -0.331 29.998 30.300 0.049 0.000 1.317 168 R HN 0.590 nan 8.270 nan 0.000 0.568 169 S N -1.017 114.707 115.700 0.039 0.000 2.722 169 S HA 0.579 5.049 4.470 -0.000 0.000 0.292 169 S C 0.102 174.841 174.600 0.231 0.000 1.135 169 S CA -0.542 57.730 58.200 0.120 0.000 1.003 169 S CB 2.470 65.742 63.200 0.120 0.000 1.067 169 S HN 0.031 nan 8.310 nan 0.000 0.546 170 S N -0.910 114.928 115.700 0.229 0.000 2.600 170 S HA 0.471 4.941 4.470 -0.000 0.000 0.300 170 S C 0.648 175.226 174.600 -0.037 0.000 1.087 170 S CA -0.905 57.408 58.200 0.189 0.000 0.965 170 S CB 1.717 64.992 63.200 0.125 0.000 1.089 170 S HN 0.848 nan 8.310 nan 0.000 0.496 171 R N 1.360 121.680 120.500 -0.300 0.000 2.153 171 R HA 0.139 4.479 4.340 -0.000 0.000 0.218 171 R C -0.398 175.825 176.300 -0.129 0.000 1.072 171 R CA 0.755 56.453 56.100 -0.670 0.000 0.990 171 R CB -0.172 29.749 30.300 -0.633 0.000 0.889 171 R HN 0.631 nan 8.270 nan 0.000 0.452 172 N N 0.077 118.780 118.700 0.006 0.000 2.498 172 N HA 0.274 5.014 4.740 -0.000 0.000 0.287 172 N C -0.975 174.674 175.510 0.231 0.000 1.097 172 N CA -0.282 52.819 53.050 0.084 0.000 0.973 172 N CB 1.083 39.584 38.487 0.024 0.000 1.153 172 N HN 0.108 nan 8.380 nan 0.000 0.472 173 F N -2.266 117.665 119.950 -0.032 0.000 2.745 173 F HA 0.753 5.280 4.527 0.000 0.000 0.316 173 F C -0.943 174.854 175.800 -0.005 0.000 1.155 173 F CA -1.104 56.890 58.000 -0.011 0.000 0.937 173 F CB 1.070 40.056 39.000 -0.024 0.000 1.361 173 F HN 0.193 nan 8.300 nan 0.000 0.472 174 S N 1.404 117.162 115.700 0.097 0.000 2.568 174 S HA 0.814 5.284 4.470 -0.000 0.000 0.302 174 S C -1.456 173.125 174.600 -0.032 0.000 1.082 174 S CA -0.767 57.392 58.200 -0.068 0.000 1.009 174 S CB 1.872 65.081 63.200 0.016 0.000 1.069 174 S HN 0.818 nan 8.310 nan 0.000 0.500 175 L N 1.673 122.770 121.223 -0.211 0.000 2.455 175 L HA 0.862 5.202 4.340 -0.000 0.000 0.264 175 L C -1.271 175.403 176.870 -0.327 0.000 0.968 175 L CA -0.443 54.316 54.840 -0.135 0.000 0.827 175 L CB 1.568 43.636 42.059 0.015 0.000 1.317 175 L HN 0.811 nan 8.230 nan 0.000 0.407 176 A N 5.392 128.053 122.820 -0.265 0.000 2.435 176 A HA 0.858 5.178 4.320 -0.000 0.000 0.304 176 A C -1.302 176.250 177.584 -0.053 0.000 1.064 176 A CA -0.535 51.352 52.037 -0.250 0.000 0.727 176 A CB 1.467 20.264 19.000 -0.337 0.000 1.284 176 A HN 0.632 nan 8.150 nan 0.000 0.415 177 I N 2.534 123.108 120.570 0.007 0.000 2.498 177 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 177 I C -1.085 175.098 176.117 0.110 0.000 1.032 177 I CA -0.587 60.768 61.300 0.091 0.000 1.073 177 I CB 1.933 39.984 38.000 0.085 0.000 1.251 177 I HN 0.356 nan 8.210 nan 0.000 0.426 178 I N 4.676 125.325 120.570 0.131 0.000 2.405 178 I HA 0.335 4.505 4.170 -0.000 0.000 0.280 178 I C -0.486 175.679 176.117 0.081 0.000 1.027 178 I CA -0.254 61.099 61.300 0.088 0.000 1.161 178 I CB 0.970 39.005 38.000 0.059 0.000 1.300 178 I HN 0.573 nan 8.210 nan 0.000 0.463 179 D N 5.809 126.267 120.400 0.096 0.000 2.192 179 D HA 0.188 4.828 4.640 -0.000 0.000 0.246 179 D C 0.994 177.315 176.300 0.034 0.000 1.042 179 D CA -0.357 53.697 54.000 0.090 0.000 0.847 179 D CB 2.364 43.258 40.800 0.157 0.000 1.186 179 D HN 0.564 nan 8.370 nan 0.000 0.461 180 K N 1.847 122.248 120.400 0.002 0.000 2.442 180 K HA -0.004 4.316 4.320 -0.000 0.000 0.198 180 K C 0.305 176.912 176.600 0.012 0.000 1.042 180 K CA 0.429 56.714 56.287 -0.004 0.000 0.958 180 K CB 0.266 32.751 32.500 -0.024 0.000 0.766 180 K HN 0.167 nan 8.250 nan 0.000 0.474 184 L N 1.591 122.851 121.223 0.061 0.000 2.272 184 L HA 0.712 5.052 4.340 -0.000 0.000 0.289 184 L C -0.704 176.223 176.870 0.096 0.000 1.032 184 L CA -0.395 54.495 54.840 0.084 0.000 0.810 184 L CB 1.612 43.727 42.059 0.092 0.000 1.205 184 L HN 0.495 nan 8.230 nan 0.000 0.422 185 T N 5.130 119.743 114.554 0.098 0.000 2.809 185 T HA 0.333 4.683 4.350 -0.000 0.000 0.296 185 T C -0.833 173.939 174.700 0.120 0.000 1.015 185 T CA -0.134 62.023 62.100 0.096 0.000 0.954 185 T CB 0.623 69.526 68.868 0.057 0.000 0.950 185 T HN 0.317 nan 8.240 nan 0.000 0.450 186 F N 4.201 124.159 119.950 0.013 0.000 2.361 186 F HA 0.448 4.975 4.527 0.000 0.000 0.364 186 F C 0.098 175.893 175.800 -0.008 0.000 1.117 186 F CA -1.168 56.838 58.000 0.010 0.000 1.071 186 F CB 0.724 39.730 39.000 0.010 0.000 1.188 186 F HN 0.283 nan 8.300 nan 0.000 0.464 187 K N 6.504 126.911 120.400 0.013 0.000 2.263 187 K HA 0.369 4.689 4.320 -0.000 0.000 0.272 187 K C -0.552 176.067 176.600 0.031 0.000 1.033 187 K CA -0.706 55.596 56.287 0.025 0.000 0.884 187 K CB 1.712 34.165 32.500 -0.079 0.000 1.107 187 K HN 0.552 nan 8.250 nan 0.000 0.460 188 K N 1.495 121.963 120.400 0.114 0.000 2.166 188 K HA 0.236 4.556 4.320 -0.000 0.000 0.245 188 K C -0.281 176.290 176.600 -0.048 0.000 0.967 188 K CA -0.780 55.559 56.287 0.086 0.000 0.863 188 K CB 1.113 33.702 32.500 0.149 0.000 1.107 188 K HN 0.572 nan 8.250 nan 0.000 0.436 189 N N 0.186 118.839 118.700 -0.079 0.000 2.754 189 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 189 N C -1.164 174.221 175.510 -0.210 0.000 1.093 189 N CA 0.019 53.002 53.050 -0.113 0.000 0.699 189 N CB -1.175 37.278 38.487 -0.056 0.000 1.016 189 N HN 0.196 nan 8.380 nan 0.000 0.552 190 L N 0.529 121.496 121.223 -0.426 0.000 2.466 190 L HA 0.382 4.722 4.340 -0.000 0.000 0.257 190 L C 0.740 177.335 176.870 -0.458 0.000 1.189 190 L CA 0.561 55.049 54.840 -0.586 0.000 0.813 190 L CB 0.651 42.005 42.059 -1.175 0.000 1.118 190 L HN 0.192 nan 8.230 nan 0.000 0.471 191 Q N -0.019 119.660 119.800 -0.203 0.000 2.359 191 Q HA 0.441 4.781 4.340 -0.000 0.000 0.274 191 Q C -1.404 174.689 176.000 0.155 0.000 1.074 191 Q CA -0.941 54.866 55.803 0.006 0.000 0.810 191 Q CB 2.774 31.496 28.738 -0.027 0.000 1.342 191 Q HN 0.276 nan 8.270 nan 0.000 0.427 192 V N 3.173 123.162 119.914 0.124 0.000 2.529 192 V HA 0.051 4.171 4.120 -0.000 0.000 0.292 192 V C 0.246 176.367 176.094 0.045 0.000 1.028 192 V CA 0.605 62.936 62.300 0.052 0.000 1.074 192 V CB 0.500 32.238 31.823 -0.141 0.000 0.958 192 V HN 0.628 nan 8.190 nan 0.000 0.481 193 E N 3.264 123.502 120.200 0.063 0.000 2.393 193 E HA 0.426 4.776 4.350 -0.000 0.000 0.265 193 E C -0.167 176.483 176.600 0.083 0.000 0.941 193 E CA -1.016 55.428 56.400 0.074 0.000 0.801 193 E CB 1.004 30.741 29.700 0.061 0.000 1.313 193 E HN 0.632 nan 8.360 nan 0.000 0.435 194 N N 0.314 119.075 118.700 0.100 0.000 2.738 194 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 194 N C -0.546 175.053 175.510 0.148 0.000 1.047 194 N CA 0.790 53.905 53.050 0.109 0.000 0.707 194 N CB -1.238 37.295 38.487 0.077 0.000 0.937 194 N HN 0.443 nan 8.380 nan 0.000 0.545 195 M N 0.443 120.174 119.600 0.218 0.000 2.249 195 M HA 0.202 4.682 4.480 -0.000 0.000 0.351 195 M C 0.718 177.185 176.300 0.279 0.000 1.180 195 M CA 0.078 55.565 55.300 0.311 0.000 1.127 195 M CB 1.284 34.180 32.600 0.492 0.000 1.546 195 M HN -0.145 nan 8.290 nan 0.000 0.461 196 K N 1.888 122.389 120.400 0.169 0.000 2.263 196 K HA 0.215 4.535 4.320 -0.000 0.000 0.272 196 K C -0.730 175.842 176.600 -0.046 0.000 1.033 196 K CA 0.043 56.402 56.287 0.120 0.000 0.884 196 K CB 1.268 33.823 32.500 0.092 0.000 1.107 196 K HN 0.738 nan 8.250 nan 0.000 0.460 197 W N 0.520 121.908 121.300 0.146 0.000 2.520 197 W HA 0.029 4.689 4.660 -0.000 0.000 0.272 197 W C 1.361 177.711 176.519 -0.282 0.000 0.984 197 W CA -0.232 57.041 57.345 -0.119 0.000 1.314 197 W CB 0.444 29.871 29.460 -0.055 0.000 0.945 197 W HN 0.694 nan 8.180 nan 0.000 0.596 198 D N 1.319 121.809 120.400 0.150 0.000 2.149 198 D HA -0.287 4.353 4.640 -0.000 0.000 0.194 198 D C 1.932 178.238 176.300 0.010 0.000 1.001 198 D CA 2.300 56.351 54.000 0.085 0.000 0.849 198 D CB -0.250 40.630 40.800 0.134 0.000 0.939 198 D HN 0.160 nan 8.370 nan 0.000 0.449 199 F N -0.400 119.579 119.950 0.048 0.000 2.449 199 F HA 0.053 4.580 4.527 -0.000 0.000 0.299 199 F C 1.909 177.730 175.800 0.035 0.000 1.092 199 F CA 0.592 58.604 58.000 0.021 0.000 1.446 199 F CB -1.039 37.950 39.000 -0.020 0.000 1.084 199 F HN -0.006 nan 8.300 nan 0.000 0.567 200 A N 2.139 124.587 122.820 -0.620 0.000 1.969 200 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 200 A C 2.428 179.937 177.584 -0.125 0.000 1.169 200 A CA 1.561 53.364 52.037 -0.390 0.000 0.635 200 A CB -0.751 18.057 19.000 -0.319 0.000 0.810 200 A HN 0.637 nan 8.150 nan 0.000 0.445 201 K N -0.462 119.892 120.400 -0.076 0.000 2.211 201 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 201 K C 0.554 177.152 176.600 -0.004 0.000 1.047 201 K CA 1.677 57.947 56.287 -0.027 0.000 0.935 201 K CB -0.341 32.154 32.500 -0.009 0.000 0.728 201 K HN 0.298 nan 8.250 nan 0.000 0.452 202 D N 0.937 121.346 120.400 0.015 0.000 2.323 202 D HA 0.040 4.680 4.640 -0.000 0.000 0.209 202 D C 0.633 176.951 176.300 0.031 0.000 0.973 202 D CA 0.410 54.429 54.000 0.032 0.000 0.874 202 D CB 0.175 41.010 40.800 0.059 0.000 0.930 202 D HN 0.216 nan 8.370 nan 0.000 0.521 203 I N 3.107 123.695 120.570 0.030 0.000 2.396 203 I HA 0.071 4.241 4.170 -0.000 0.000 0.289 203 I C 0.590 176.716 176.117 0.015 0.000 1.056 203 I CA -0.032 61.288 61.300 0.034 0.000 1.365 203 I CB 0.484 38.512 38.000 0.045 0.000 1.407 203 I HN -0.134 nan 8.210 nan 0.000 0.509 204 K N 4.888 125.293 120.400 0.007 0.000 2.502 204 K HA 0.701 5.021 4.320 -0.000 0.000 0.257 204 K C -0.031 176.550 176.600 -0.031 0.000 0.938 204 K CA -0.433 55.847 56.287 -0.010 0.000 0.819 204 K CB 2.111 34.598 32.500 -0.021 0.000 1.333 204 K HN 0.721 nan 8.250 nan 0.000 0.434 205 G N 1.783 110.552 108.800 -0.051 0.000 2.697 205 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.240 205 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.240 205 G C -0.287 174.586 174.900 -0.046 0.000 1.346 205 G CA 0.546 45.554 45.100 -0.152 0.000 0.887 205 G HN 1.097 nan 8.290 nan 0.000 0.569 206 Y N -1.976 118.328 120.300 0.008 0.000 2.738 206 Y HA 0.619 5.169 4.550 -0.000 0.000 0.249 206 Y C 1.306 177.211 175.900 0.008 0.000 1.157 206 Y CA 0.192 58.298 58.100 0.009 0.000 1.189 206 Y CB -0.061 38.404 38.460 0.008 0.000 1.262 206 Y HN 1.686 nan 8.280 nan 0.000 0.554 207 G N 0.629 109.407 108.800 -0.035 0.000 4.399 207 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.159 207 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.159 207 G C 0.924 175.789 174.900 -0.058 0.000 1.458 207 G CA 0.298 45.400 45.100 0.003 0.000 0.942 207 G HN 0.350 nan 8.290 nan 0.000 0.306 208 T N -0.857 113.625 114.554 -0.121 0.000 3.001 208 T HA 0.337 4.687 4.350 -0.000 0.000 0.251 208 T C 0.949 175.579 174.700 -0.116 0.000 1.040 208 T CA 0.750 62.794 62.100 -0.094 0.000 0.985 208 T CB 0.521 69.349 68.868 -0.068 0.000 1.011 208 T HN 0.392 nan 8.240 nan 0.000 0.509 209 Q N 1.302 120.990 119.800 -0.186 0.000 2.300 209 Q HA 0.164 4.504 4.340 -0.000 0.000 0.280 209 Q C 0.640 176.584 176.000 -0.093 0.000 1.033 209 Q CA 0.271 55.982 55.803 -0.154 0.000 0.903 209 Q CB 0.663 29.274 28.738 -0.213 0.000 1.195 209 Q HN 0.358 nan 8.270 nan 0.000 0.386 210 K N 3.524 123.885 120.400 -0.065 0.000 2.335 210 K HA 0.174 4.494 4.320 -0.000 0.000 0.195 210 K C 0.744 177.324 176.600 -0.034 0.000 1.058 210 K CA 0.249 56.510 56.287 -0.042 0.000 0.988 210 K CB 0.333 32.814 32.500 -0.032 0.000 0.880 210 K HN 0.657 nan 8.250 nan 0.000 0.513 211 I N 0.000 120.548 120.570 -0.036 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 211 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494