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 3gpw_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 0.000 174.761 174.700 0.102 0.000 1.109 -8 T CA 0.000 62.173 62.100 0.123 0.000 1.349 -8 T CB 0.000 68.930 68.868 0.103 0.000 0.612 -7 Q N 1.547 121.439 119.800 0.153 0.000 3.019 -7 Q HA 0.796 5.136 4.340 -0.000 0.000 0.337 -7 Q C -1.638 174.181 176.000 -0.301 0.000 0.900 -7 Q CA -1.314 54.476 55.803 -0.022 0.000 0.800 -7 Q CB 1.763 30.503 28.738 0.003 0.000 1.437 -7 Q HN 0.631 nan 8.270 nan 0.000 0.505 -6 Q N -0.445 119.074 119.800 -0.468 0.000 2.289 -6 Q HA 0.586 4.926 4.340 -0.000 0.000 0.270 -6 Q C -2.781 172.800 176.000 -0.699 0.000 1.038 -6 Q CA -2.121 53.219 55.803 -0.772 0.000 0.812 -6 Q CB 2.279 30.765 28.738 -0.419 0.000 1.300 -6 Q HN 0.420 nan 8.270 nan 0.000 0.427 -5 P HA 0.036 nan 4.420 nan 0.000 0.269 -5 P C -0.320 176.797 177.300 -0.305 0.000 1.215 -5 P CA -0.176 62.599 63.100 -0.542 0.000 0.780 -5 P CB 1.222 32.590 31.700 -0.554 0.000 0.898 -4 I N 0.830 121.305 120.570 -0.159 0.000 3.809 -4 I HA 0.079 4.249 4.170 -0.000 0.000 0.245 -4 I C 0.708 176.809 176.117 -0.027 0.000 1.119 -4 I CA 0.414 61.637 61.300 -0.129 0.000 1.597 -4 I CB -0.480 37.501 38.000 -0.033 0.000 1.605 -4 I HN 0.022 nan 8.210 nan 0.000 0.441 -3 V N 3.616 123.603 119.914 0.121 0.000 2.406 -3 V HA 0.393 4.513 4.120 -0.000 0.000 0.272 -3 V C 0.155 176.340 176.094 0.153 0.000 1.043 -3 V CA -0.145 62.292 62.300 0.228 0.000 0.915 -3 V CB 0.826 32.843 31.823 0.323 0.000 0.988 -3 V HN 0.600 nan 8.190 nan 0.000 0.466 -2 T N 2.010 116.653 114.554 0.148 0.000 2.916 -2 T HA 0.844 5.194 4.350 -0.000 0.000 0.292 -2 T C 0.036 174.827 174.700 0.152 0.000 1.055 -2 T CA -0.340 61.842 62.100 0.137 0.000 1.009 -2 T CB 2.073 71.010 68.868 0.115 0.000 1.118 -2 T HN 0.796 nan 8.240 nan 0.000 0.497 2 S N 0.183 115.989 115.700 0.176 0.000 2.542 2 S HA 0.364 4.834 4.470 -0.000 0.000 0.287 2 S C -0.419 174.259 174.600 0.130 0.000 1.315 2 S CA -0.129 58.170 58.200 0.165 0.000 1.037 2 S CB 0.214 63.513 63.200 0.164 0.000 0.822 2 S HN 0.642 nan 8.310 nan 0.000 0.513 3 V N 3.912 123.905 119.914 0.131 0.000 2.488 3 V HA 0.418 4.538 4.120 -0.000 0.000 0.293 3 V C -0.089 176.071 176.094 0.109 0.000 1.027 3 V CA -0.616 61.754 62.300 0.117 0.000 0.862 3 V CB 1.032 32.934 31.823 0.132 0.000 1.008 3 V HN 0.790 nan 8.190 nan 0.000 0.428 4 I N 2.801 123.417 120.570 0.078 0.000 2.648 4 I HA 1.043 5.213 4.170 -0.000 0.000 0.304 4 I C -0.080 176.075 176.117 0.064 0.000 1.009 4 I CA -0.338 61.000 61.300 0.064 0.000 1.114 4 I CB 2.370 40.389 38.000 0.031 0.000 1.293 4 I HN 0.676 nan 8.210 nan 0.000 0.449 5 S N 5.330 121.067 115.700 0.063 0.000 2.587 5 S HA 0.803 5.273 4.470 -0.000 0.000 0.269 5 S C -0.802 173.831 174.600 0.056 0.000 1.154 5 S CA -0.877 57.363 58.200 0.067 0.000 0.824 5 S CB 1.884 65.132 63.200 0.080 0.000 1.118 5 S HN 1.159 nan 8.310 nan 0.000 0.462 6 M N -0.203 119.437 119.600 0.067 0.000 2.790 6 M HA 0.624 5.104 4.480 -0.000 0.000 0.272 6 M C -2.345 174.004 176.300 0.083 0.000 1.168 6 M CA -0.876 54.460 55.300 0.060 0.000 0.829 6 M CB 1.942 34.579 32.600 0.062 0.000 1.675 6 M HN 0.816 nan 8.290 nan 0.000 0.505 7 K N 0.858 121.287 120.400 0.049 0.000 2.203 7 K HA 0.769 5.089 4.320 -0.000 0.000 0.251 7 K C -1.674 174.965 176.600 0.065 0.000 0.944 7 K CA -0.667 55.623 56.287 0.006 0.000 0.829 7 K CB 1.617 34.071 32.500 -0.076 0.000 1.125 7 K HN 0.737 nan 8.250 nan 0.000 0.430 8 Y N -1.985 118.315 120.300 -0.000 0.000 2.753 8 Y HA 0.323 4.873 4.550 -0.000 0.000 0.324 8 Y C -0.845 175.055 175.900 0.000 0.000 1.147 8 Y CA -1.780 56.319 58.100 -0.000 0.000 1.173 8 Y CB -0.146 38.315 38.460 0.003 0.000 1.361 8 Y HN 0.726 nan 8.280 nan 0.000 0.545 9 D N 1.294 121.782 120.400 0.148 0.000 2.503 9 D HA -0.121 4.519 4.640 -0.000 0.000 0.280 9 D C 0.785 177.044 176.300 -0.067 0.000 1.405 9 D CA 0.643 54.670 54.000 0.045 0.000 1.049 9 D CB -0.542 40.323 40.800 0.108 0.000 1.127 9 D HN 0.772 nan 8.370 nan 0.000 0.551 10 N N 1.497 120.179 118.700 -0.030 0.000 1.763 10 N HA -0.292 4.448 4.740 -0.000 0.000 0.220 10 N C 0.535 176.035 175.510 -0.017 0.000 1.280 10 N CA 2.003 55.043 53.050 -0.017 0.000 0.885 10 N CB -0.897 37.584 38.487 -0.010 0.000 1.341 10 N HN 0.610 nan 8.380 nan 0.000 0.667 11 G N -1.608 106.520 108.800 -1.119 0.000 3.247 11 G HA2 0.683 4.643 3.960 -0.000 0.000 0.199 11 G HA3 0.683 4.643 3.960 -0.000 0.000 0.199 11 G C -0.912 173.451 174.900 -0.895 0.000 1.172 11 G CA -0.068 44.544 45.100 -0.812 0.000 0.844 11 G HN 0.843 nan 8.290 nan 0.000 0.619 12 V N -2.175 117.562 119.914 -0.296 0.000 3.049 12 V HA 0.695 4.815 4.120 -0.000 0.000 0.309 12 V C -0.022 176.223 176.094 0.251 0.000 1.148 12 V CA -0.784 61.517 62.300 0.003 0.000 0.990 12 V CB 1.750 33.576 31.823 0.004 0.000 1.039 12 V HN 0.716 nan 8.190 nan 0.000 0.430 13 I N 1.336 122.052 120.570 0.244 0.000 4.197 13 I HA 0.411 4.581 4.170 -0.000 0.000 0.307 13 I C -0.255 175.927 176.117 0.108 0.000 1.236 13 I CA 0.457 61.861 61.300 0.175 0.000 1.321 13 I CB 1.040 39.123 38.000 0.139 0.000 1.309 13 I HN 0.432 nan 8.210 nan 0.000 0.450 14 I N 1.089 121.662 120.570 0.005 0.000 2.802 14 I HA 0.725 4.895 4.170 -0.000 0.000 0.298 14 I C -0.436 175.695 176.117 0.023 0.000 1.176 14 I CA -0.727 60.579 61.300 0.010 0.000 1.025 14 I CB 1.645 39.635 38.000 -0.017 0.000 1.243 14 I HN 0.145 nan 8.210 nan 0.000 0.424 15 A N 3.390 126.245 122.820 0.059 0.000 2.621 15 A HA 0.649 4.969 4.320 -0.000 0.000 0.413 15 A C -1.777 175.858 177.584 0.085 0.000 0.733 15 A CA -0.193 51.892 52.037 0.080 0.000 0.506 15 A CB -0.446 18.624 19.000 0.117 0.000 2.054 15 A HN 2.093 nan 8.150 nan 0.000 0.439 16 A N 0.747 123.643 122.820 0.127 0.000 2.555 16 A HA 0.663 4.983 4.320 -0.000 0.000 0.297 16 A C -0.754 176.935 177.584 0.174 0.000 1.060 16 A CA 0.221 52.330 52.037 0.120 0.000 0.710 16 A CB 0.955 20.027 19.000 0.120 0.000 1.282 16 A HN 2.168 nan 8.150 nan 0.000 0.399 17 D N 2.572 123.058 120.400 0.143 0.000 2.745 17 D HA 0.304 4.944 4.640 -0.000 0.000 0.229 17 D C 1.152 177.548 176.300 0.161 0.000 1.088 17 D CA 1.054 55.164 54.000 0.185 0.000 1.054 17 D CB -0.984 39.885 40.800 0.115 0.000 1.132 17 D HN 1.601 nan 8.370 nan 0.000 0.464 18 T N -1.498 113.088 114.554 0.053 0.000 13.889 18 T HA -0.406 3.944 4.350 -0.000 0.000 0.419 18 T C 0.496 175.225 174.700 0.049 0.000 1.441 18 T CA 0.670 62.799 62.100 0.049 0.000 2.341 18 T CB -1.722 67.179 68.868 0.055 0.000 2.774 18 T HN 0.622 nan 8.240 nan 0.000 0.402 19 L N 3.833 125.136 121.223 0.132 0.000 3.088 19 L HA 0.351 4.691 4.340 -0.000 0.000 0.376 19 L C 0.917 177.887 176.870 0.166 0.000 1.239 19 L CA 1.513 56.437 54.840 0.141 0.000 0.807 19 L CB -0.473 41.660 42.059 0.123 0.000 1.047 19 L HN 1.340 nan 8.230 nan 0.000 0.635 20 G N 4.134 113.060 108.800 0.209 0.000 3.114 20 G HA2 0.528 4.488 3.960 -0.000 0.000 0.320 20 G HA3 0.528 4.488 3.960 -0.000 0.000 0.320 20 G C -0.561 174.484 174.900 0.243 0.000 1.453 20 G CA -0.197 45.062 45.100 0.265 0.000 1.084 20 G HN 0.788 nan 8.290 nan 0.000 0.516 21 S N 0.606 116.414 115.700 0.180 0.000 2.617 21 S HA 0.337 4.807 4.470 -0.000 0.000 0.269 21 S C -0.785 173.931 174.600 0.193 0.000 1.292 21 S CA -0.221 58.065 58.200 0.143 0.000 1.010 21 S CB 1.279 64.545 63.200 0.109 0.000 0.944 21 S HN 0.583 nan 8.310 nan 0.000 0.536 22 Y N 1.280 121.580 120.300 0.001 0.000 2.584 22 Y HA 0.477 5.027 4.550 -0.000 0.000 0.358 22 Y C 0.690 176.584 175.900 -0.010 0.000 1.028 22 Y CA 0.572 58.670 58.100 -0.003 0.000 1.148 22 Y CB -0.411 38.019 38.460 -0.050 0.000 1.126 22 Y HN 1.028 nan 8.280 nan 0.000 0.658 23 G N 1.640 110.382 108.800 -0.096 0.000 2.523 23 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.271 23 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.271 23 G C 1.006 175.906 174.900 0.001 0.000 1.146 23 G CA 0.368 45.413 45.100 -0.091 0.000 0.961 23 G HN 1.078 nan 8.290 nan 0.000 0.549 24 S N -0.238 115.470 115.700 0.013 0.000 2.575 24 S HA 0.476 4.946 4.470 -0.000 0.000 0.215 24 S C 0.918 175.542 174.600 0.039 0.000 0.966 24 S CA 1.148 59.364 58.200 0.027 0.000 0.911 24 S CB 0.350 63.561 63.200 0.019 0.000 0.780 24 S HN 1.531 nan 8.310 nan 0.000 0.514 25 L N 2.688 123.950 121.223 0.065 0.000 2.278 25 L HA 0.445 4.785 4.340 -0.000 0.000 0.287 25 L C -0.241 176.646 176.870 0.028 0.000 1.072 25 L CA -0.465 54.405 54.840 0.050 0.000 0.819 25 L CB 0.392 42.498 42.059 0.079 0.000 1.176 25 L HN 0.243 nan 8.230 nan 0.000 0.435 26 L N 6.460 127.684 121.223 0.002 0.000 2.437 26 L HA 0.234 4.574 4.340 -0.000 0.000 0.243 26 L C 1.654 178.479 176.870 -0.076 0.000 1.346 26 L CA -0.048 54.793 54.840 0.001 0.000 1.233 26 L CB -0.680 41.394 42.059 0.025 0.000 1.436 26 L HN 0.799 nan 8.230 nan 0.000 0.416 27 R N 1.587 121.981 120.500 -0.178 0.000 2.082 27 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 27 R C -0.068 175.850 176.300 -0.637 0.000 1.136 27 R CA 1.480 57.270 56.100 -0.517 0.000 0.935 27 R CB 0.181 29.965 30.300 -0.859 0.000 0.842 27 R HN 0.221 nan 8.270 nan 0.000 0.430 28 F N -0.411 119.563 119.950 0.041 0.000 2.444 28 F HA 0.305 4.832 4.527 0.000 0.000 0.342 28 F C 0.383 176.210 175.800 0.045 0.000 1.121 28 F CA -0.854 57.167 58.000 0.035 0.000 0.997 28 F CB 1.814 40.836 39.000 0.037 0.000 1.130 28 F HN -0.074 nan 8.300 nan 0.000 0.454 29 N N 0.744 119.568 118.700 0.207 0.000 2.205 29 N HA 0.146 4.886 4.740 -0.000 0.000 0.201 29 N C 1.261 176.842 175.510 0.118 0.000 1.128 29 N CA 0.091 53.221 53.050 0.135 0.000 0.867 29 N CB 0.658 39.196 38.487 0.085 0.000 0.996 29 N HN 0.790 nan 8.380 nan 0.000 0.503 30 G N 0.190 109.066 108.800 0.126 0.000 4.098 30 G HA2 0.245 4.205 3.960 -0.000 0.000 0.300 30 G HA3 0.245 4.205 3.960 -0.000 0.000 0.300 30 G C -0.433 174.515 174.900 0.080 0.000 1.187 30 G CA -0.164 44.987 45.100 0.086 0.000 0.964 30 G HN -0.031 nan 8.290 nan 0.000 0.559 31 V N 0.926 120.902 119.914 0.103 0.000 2.432 31 V HA 0.260 4.380 4.120 -0.000 0.000 0.271 31 V C -0.064 176.092 176.094 0.104 0.000 1.046 31 V CA -0.739 61.616 62.300 0.093 0.000 0.945 31 V CB 1.325 33.218 31.823 0.117 0.000 0.992 31 V HN 0.365 nan 8.190 nan 0.000 0.471 32 E N 4.801 125.058 120.200 0.095 0.000 2.130 32 E HA 0.303 4.653 4.350 -0.000 0.000 0.284 32 E C 0.556 177.235 176.600 0.131 0.000 1.018 32 E CA -0.117 56.362 56.400 0.132 0.000 0.817 32 E CB 0.690 30.466 29.700 0.128 0.000 1.078 32 E HN 0.497 nan 8.360 nan 0.000 0.396 33 R N 4.020 124.610 120.500 0.149 0.000 2.468 33 R HA 0.292 4.632 4.340 -0.000 0.000 0.280 33 R C -0.156 176.236 176.300 0.153 0.000 0.963 33 R CA -0.137 56.044 56.100 0.136 0.000 1.083 33 R CB 0.301 30.678 30.300 0.129 0.000 1.200 33 R HN 0.382 nan 8.270 nan 0.000 0.541 34 L N 2.285 123.633 121.223 0.209 0.000 2.298 34 L HA 0.438 4.778 4.340 -0.000 0.000 0.284 34 L C -0.670 176.369 176.870 0.282 0.000 1.013 34 L CA -0.832 54.161 54.840 0.256 0.000 0.824 34 L CB 1.699 43.931 42.059 0.287 0.000 1.221 34 L HN -0.061 nan 8.230 nan 0.000 0.418 35 I N 4.932 125.616 120.570 0.189 0.000 2.330 35 I HA 0.367 4.537 4.170 -0.000 0.000 0.286 35 I C -2.303 173.882 176.117 0.113 0.000 1.025 35 I CA -2.727 58.643 61.300 0.117 0.000 1.197 35 I CB 0.982 39.026 38.000 0.074 0.000 1.358 35 I HN 0.210 nan 8.210 nan 0.000 0.467 36 P HA 0.275 nan 4.420 nan 0.000 0.279 36 P C -0.477 176.836 177.300 0.022 0.000 1.239 36 P CA -0.302 62.841 63.100 0.072 0.000 0.789 36 P CB 1.263 32.977 31.700 0.023 0.000 0.933 37 V N 3.502 123.432 119.914 0.027 0.000 2.357 37 V HA 0.601 4.721 4.120 -0.000 0.000 0.281 37 V C 0.800 176.889 176.094 -0.008 0.000 1.015 37 V CA 0.495 62.796 62.300 0.001 0.000 0.827 37 V CB 0.263 32.090 31.823 0.006 0.000 1.018 37 V HN 1.008 nan 8.190 nan 0.000 0.432 38 G N 5.462 114.251 108.800 -0.018 0.000 2.498 38 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.251 38 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.251 38 G C -0.039 174.857 174.900 -0.007 0.000 1.170 38 G CA 0.472 45.560 45.100 -0.019 0.000 0.944 38 G HN 1.082 nan 8.290 nan 0.000 0.567 39 D N -0.519 119.879 120.400 -0.004 0.000 2.692 39 D HA 0.225 4.865 4.640 -0.000 0.000 0.290 39 D C 0.607 176.916 176.300 0.015 0.000 1.455 39 D CA 0.540 54.547 54.000 0.012 0.000 0.796 39 D CB -1.158 39.646 40.800 0.008 0.000 1.131 39 D HN 0.909 nan 8.370 nan 0.000 0.467 40 N N -1.359 117.343 118.700 0.004 0.000 2.116 40 N HA 0.094 4.834 4.740 -0.000 0.000 0.230 40 N C -0.731 174.779 175.510 0.001 0.000 1.326 40 N CA -0.456 52.591 53.050 -0.004 0.000 0.867 40 N CB 1.005 39.469 38.487 -0.037 0.000 1.174 40 N HN -0.129 nan 8.380 nan 0.000 0.506 41 T N 0.828 115.394 114.554 0.019 0.000 2.952 41 T HA 0.409 4.759 4.350 -0.000 0.000 0.305 41 T C -1.357 173.390 174.700 0.079 0.000 1.064 41 T CA -0.440 61.681 62.100 0.035 0.000 1.008 41 T CB 2.844 71.709 68.868 -0.005 0.000 1.078 41 T HN -0.085 nan 8.240 nan 0.000 0.459 42 V N 2.997 122.978 119.914 0.111 0.000 2.577 42 V HA 0.516 4.636 4.120 -0.000 0.000 0.303 42 V C -0.559 175.622 176.094 0.143 0.000 1.042 42 V CA -0.766 61.621 62.300 0.145 0.000 0.872 42 V CB 2.090 34.017 31.823 0.174 0.000 0.998 42 V HN 0.741 nan 8.190 nan 0.000 0.423 43 V N 3.887 123.884 119.914 0.137 0.000 2.347 43 V HA 0.674 4.794 4.120 -0.000 0.000 0.280 43 V C 0.773 176.944 176.094 0.129 0.000 1.021 43 V CA -0.264 62.114 62.300 0.131 0.000 0.847 43 V CB 1.610 33.497 31.823 0.106 0.000 0.990 43 V HN 0.953 nan 8.190 nan 0.000 0.444 44 G N 5.416 114.292 108.800 0.126 0.000 2.332 44 G HA2 0.721 4.681 3.960 -0.000 0.000 0.310 44 G HA3 0.721 4.681 3.960 -0.000 0.000 0.310 44 G C -0.804 174.156 174.900 0.100 0.000 1.123 44 G CA -0.397 44.774 45.100 0.119 0.000 0.873 44 G HN 0.615 nan 8.290 nan 0.000 0.460 45 I N 1.735 122.364 120.570 0.099 0.000 2.498 45 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 45 I C 0.133 176.311 176.117 0.101 0.000 1.032 45 I CA -0.714 60.636 61.300 0.084 0.000 1.073 45 I CB 2.438 40.483 38.000 0.076 0.000 1.251 45 I HN 0.580 nan 8.210 nan 0.000 0.426 46 S N 3.510 119.270 115.700 0.100 0.000 2.599 46 S HA 1.014 5.484 4.470 -0.000 0.000 0.294 46 S C -0.114 174.569 174.600 0.139 0.000 1.094 46 S CA -0.094 58.183 58.200 0.128 0.000 0.931 46 S CB 2.365 65.652 63.200 0.145 0.000 1.093 46 S HN 1.293 nan 8.310 nan 0.000 0.488 47 G N 1.223 110.124 108.800 0.169 0.000 2.384 47 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.200 47 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.200 47 G C -1.059 173.959 174.900 0.195 0.000 1.205 47 G CA -0.194 45.038 45.100 0.219 0.000 1.116 47 G HN 1.086 nan 8.290 nan 0.000 0.547 48 D N 0.730 121.264 120.400 0.222 0.000 2.401 48 D HA 0.366 5.006 4.640 -0.000 0.000 0.254 48 D C 1.895 178.273 176.300 0.130 0.000 1.192 48 D CA -0.385 53.703 54.000 0.148 0.000 0.885 48 D CB 0.297 41.184 40.800 0.146 0.000 1.147 48 D HN 0.322 nan 8.370 nan 0.000 0.478 49 I N 2.930 123.570 120.570 0.115 0.000 2.315 49 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 49 I C 2.410 178.576 176.117 0.082 0.000 1.117 49 I CA 0.999 62.360 61.300 0.101 0.000 1.404 49 I CB -1.539 36.523 38.000 0.103 0.000 1.071 49 I HN 0.593 nan 8.210 nan 0.000 0.419 50 S N 0.678 116.423 115.700 0.076 0.000 2.382 50 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 50 S C 1.603 176.257 174.600 0.091 0.000 1.027 50 S CA 1.450 59.688 58.200 0.064 0.000 0.991 50 S CB -0.387 62.842 63.200 0.049 0.000 0.823 50 S HN 0.362 nan 8.310 nan 0.000 0.469 51 D N 1.103 121.565 120.400 0.102 0.000 2.149 51 D HA -0.003 4.637 4.640 -0.000 0.000 0.201 51 D C 1.877 178.268 176.300 0.151 0.000 0.972 51 D CA 1.107 55.187 54.000 0.132 0.000 0.835 51 D CB -0.438 40.440 40.800 0.130 0.000 0.966 51 D HN 0.486 nan 8.370 nan 0.000 0.476 52 M N 0.474 120.143 119.600 0.115 0.000 2.080 52 M HA -0.248 4.232 4.480 -0.000 0.000 0.260 52 M C 1.866 178.213 176.300 0.078 0.000 1.068 52 M CA 1.592 56.947 55.300 0.092 0.000 1.109 52 M CB -0.034 32.618 32.600 0.087 0.000 1.342 52 M HN -0.080 nan 8.290 nan 0.000 0.405 53 Q N -1.370 118.476 119.800 0.076 0.000 2.234 53 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 53 Q C 1.873 177.912 176.000 0.065 0.000 0.980 53 Q CA 1.922 57.757 55.803 0.054 0.000 0.869 53 Q CB -0.430 28.334 28.738 0.043 0.000 0.912 53 Q HN 0.722 nan 8.270 nan 0.000 0.436 54 H N 0.587 119.670 119.070 0.022 0.000 2.403 54 H HA -0.002 4.554 4.556 0.000 0.000 0.298 54 H C 1.766 177.110 175.328 0.025 0.000 1.059 54 H CA 1.158 57.218 56.048 0.021 0.000 1.363 54 H CB 0.108 29.883 29.762 0.021 0.000 1.410 54 H HN 0.100 nan 8.280 nan 0.000 0.528 55 I N 0.664 121.215 120.570 -0.032 0.000 2.394 55 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 55 I C 2.035 178.112 176.117 -0.067 0.000 1.136 55 I CA 1.182 62.440 61.300 -0.070 0.000 1.425 55 I CB -0.684 37.324 38.000 0.014 0.000 1.079 55 I HN 0.486 nan 8.210 nan 0.000 0.425 56 E N 0.851 121.028 120.200 -0.038 0.000 2.031 56 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 56 E C 2.351 178.917 176.600 -0.055 0.000 0.994 56 E CA 1.076 57.460 56.400 -0.026 0.000 0.800 56 E CB -0.081 29.614 29.700 -0.009 0.000 0.752 56 E HN 0.330 nan 8.360 nan 0.000 0.447 57 R N 0.695 121.144 120.500 -0.086 0.000 2.081 57 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 57 R C 2.423 178.657 176.300 -0.109 0.000 1.131 57 R CA 0.932 56.977 56.100 -0.092 0.000 0.960 57 R CB -0.156 30.091 30.300 -0.090 0.000 0.856 57 R HN 0.161 nan 8.270 nan 0.000 0.436 58 L N 0.483 121.607 121.223 -0.165 0.000 2.046 58 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 58 L C 2.422 179.286 176.870 -0.011 0.000 1.077 58 L CA 1.233 56.028 54.840 -0.074 0.000 0.747 58 L CB -0.429 41.606 42.059 -0.040 0.000 0.896 58 L HN 0.293 nan 8.230 nan 0.000 0.432 59 L N -0.388 120.829 121.223 -0.009 0.000 2.046 59 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 59 L C 2.647 179.484 176.870 -0.055 0.000 1.077 59 L CA 1.371 56.205 54.840 -0.011 0.000 0.747 59 L CB -0.439 41.624 42.059 0.007 0.000 0.896 59 L HN 0.215 nan 8.230 nan 0.000 0.432 60 K N 0.018 120.383 120.400 -0.058 0.000 2.057 60 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 60 K C 1.681 178.223 176.600 -0.096 0.000 1.049 60 K CA 1.811 58.056 56.287 -0.070 0.000 0.931 60 K CB -0.182 32.283 32.500 -0.058 0.000 0.714 60 K HN 0.243 nan 8.250 nan 0.000 0.440 61 D N 0.965 121.306 120.400 -0.097 0.000 2.144 61 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 61 D C 1.763 177.955 176.300 -0.179 0.000 0.984 61 D CA 0.678 54.604 54.000 -0.123 0.000 0.834 61 D CB -0.084 40.663 40.800 -0.088 0.000 0.955 61 D HN 0.047 nan 8.370 nan 0.000 0.465 62 L N 0.283 121.392 121.223 -0.190 0.000 2.012 62 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 62 L C 2.170 178.915 176.870 -0.209 0.000 1.073 62 L CA 1.001 55.687 54.840 -0.257 0.000 0.748 62 L CB -0.162 41.722 42.059 -0.291 0.000 0.891 62 L HN 0.019 nan 8.230 nan 0.000 0.431 63 V N -0.642 119.175 119.914 -0.163 0.000 2.295 63 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 63 V C 2.514 178.489 176.094 -0.199 0.000 1.049 63 V CA 2.351 64.565 62.300 -0.144 0.000 1.024 63 V CB -0.742 31.019 31.823 -0.104 0.000 0.648 63 V HN 0.509 nan 8.190 nan 0.000 0.447 64 T N -0.612 113.796 114.554 -0.242 0.000 2.622 64 T HA -0.257 4.093 4.350 -0.000 0.000 0.266 64 T C 1.919 176.208 174.700 -0.685 0.000 1.047 64 T CA 1.940 63.814 62.100 -0.377 0.000 1.159 64 T CB -0.268 68.403 68.868 -0.328 0.000 0.863 64 T HN 0.457 nan 8.240 nan 0.000 0.422 65 E N 1.026 120.872 120.200 -0.589 0.000 2.097 65 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 65 E C 2.058 178.452 176.600 -0.343 0.000 1.000 65 E CA 1.171 57.236 56.400 -0.558 0.000 0.804 65 E CB -0.310 29.229 29.700 -0.269 0.000 0.740 65 E HN 0.402 nan 8.360 nan 0.000 0.454 66 N N -0.631 117.921 118.700 -0.247 0.000 2.289 66 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 66 N C 1.389 176.840 175.510 -0.099 0.000 1.016 66 N CA 1.292 54.259 53.050 -0.139 0.000 0.872 66 N CB -0.157 38.266 38.487 -0.106 0.000 0.973 66 N HN 0.215 nan 8.380 nan 0.000 0.433 67 A N -0.531 122.199 122.820 -0.150 0.000 1.968 67 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 67 A C 0.749 178.375 177.584 0.069 0.000 1.169 67 A CA 0.581 52.583 52.037 -0.058 0.000 0.638 67 A CB -0.887 18.066 19.000 -0.078 0.000 0.812 67 A HN 0.409 nan 8.150 nan 0.000 0.446 68 Y N 0.973 121.256 120.300 -0.028 0.000 2.810 68 Y HA -0.026 4.524 4.550 0.000 0.000 0.356 68 Y C 1.072 176.958 175.900 -0.023 0.000 1.199 68 Y CA -0.461 57.624 58.100 -0.025 0.000 1.280 68 Y CB -1.936 36.507 38.460 -0.028 0.000 1.235 68 Y HN 0.287 nan 8.280 nan 0.000 0.474 69 L N -1.195 120.035 121.223 0.012 0.000 4.571 69 L HA -0.336 4.004 4.340 -0.000 0.000 0.543 69 L C 1.144 178.021 176.870 0.011 0.000 0.906 69 L CA 0.601 55.448 54.840 0.011 0.000 0.931 69 L CB -1.575 40.492 42.059 0.013 0.000 1.866 69 L HN 0.391 nan 8.230 nan 0.000 1.040 70 A N -0.276 122.549 122.820 0.009 0.000 2.594 70 A HA 0.388 4.708 4.320 -0.000 0.000 0.291 70 A C 0.994 178.578 177.584 -0.000 0.000 1.374 70 A CA 1.175 53.213 52.037 0.002 0.000 1.025 70 A CB -0.113 18.884 19.000 -0.004 0.000 1.072 70 A HN 0.657 nan 8.150 nan 0.000 0.555 71 A N 2.395 125.247 122.820 0.053 0.000 2.134 71 A HA 0.633 4.953 4.320 -0.000 0.000 0.169 71 A C 1.283 178.913 177.584 0.076 0.000 1.465 71 A CA 0.921 52.980 52.037 0.036 0.000 1.855 71 A CB -1.123 17.879 19.000 0.003 0.000 1.812 71 A HN 2.341 nan 8.150 nan 0.000 0.866 75 E N 2.840 122.791 120.200 -0.415 0.000 2.318 75 E HA 0.293 4.643 4.350 -0.000 0.000 0.265 75 E C -1.854 174.438 176.600 -0.513 0.000 1.069 75 E CA -1.707 54.287 56.400 -0.677 0.000 0.893 75 E CB 1.561 30.442 29.700 -1.365 0.000 1.076 75 E HN 0.261 nan 8.360 nan 0.000 0.414 76 P HA -0.143 nan 4.420 nan 0.000 0.217 76 P C 1.369 178.168 177.300 -0.834 0.000 1.150 76 P CA 1.545 64.329 63.100 -0.527 0.000 0.832 76 P CB 0.211 31.615 31.700 -0.493 0.000 0.787 77 S N -2.176 112.940 115.700 -0.973 0.000 2.423 77 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 77 S C 1.781 176.346 174.600 -0.058 0.000 1.014 77 S CA 1.029 58.818 58.200 -0.685 0.000 0.965 77 S CB -1.590 61.437 63.200 -0.289 0.000 0.785 77 S HN 0.036 nan 8.310 nan 0.000 0.495 78 Y N 2.166 122.387 120.300 -0.132 0.000 2.163 78 Y HA 0.114 4.664 4.550 -0.000 0.000 0.288 78 Y C 2.586 178.490 175.900 0.007 0.000 1.136 78 Y CA -0.556 57.522 58.100 -0.038 0.000 1.147 78 Y CB -1.112 37.311 38.460 -0.061 0.000 0.987 78 Y HN 0.187 nan 8.280 nan 0.000 0.509 79 I N -0.545 120.097 120.570 0.121 0.000 2.151 79 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 79 I C 2.395 178.611 176.117 0.165 0.000 1.080 79 I CA 1.624 62.994 61.300 0.116 0.000 1.339 79 I CB -1.596 36.432 38.000 0.046 0.000 1.039 79 I HN 0.168 nan 8.210 nan 0.000 0.409 80 F N 2.062 122.017 119.950 0.009 0.000 2.075 80 F HA -0.238 4.289 4.527 -0.000 0.000 0.297 80 F C 2.594 178.461 175.800 0.113 0.000 1.113 80 F CA 2.003 60.057 58.000 0.089 0.000 1.218 80 F CB -0.244 38.877 39.000 0.202 0.000 0.984 80 F HN -0.000 nan 8.300 nan 0.000 0.472 81 E N -0.559 119.780 120.200 0.231 0.000 2.160 81 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 81 E C 2.000 178.604 176.600 0.007 0.000 0.991 81 E CA 1.650 58.123 56.400 0.121 0.000 0.810 81 E CB -0.748 29.090 29.700 0.229 0.000 0.742 81 E HN 0.629 nan 8.360 nan 0.000 0.466 82 Y N 0.555 120.820 120.300 -0.059 0.000 2.089 82 Y HA -0.170 4.380 4.550 0.000 0.000 0.282 82 Y C 1.858 177.685 175.900 -0.120 0.000 1.139 82 Y CA 1.877 59.937 58.100 -0.067 0.000 1.123 82 Y CB -0.597 37.840 38.460 -0.040 0.000 0.980 82 Y HN 0.031 nan 8.280 nan 0.000 0.493 83 L N -0.013 121.031 121.223 -0.298 0.000 2.013 83 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 83 L C 2.802 179.415 176.870 -0.428 0.000 1.073 83 L CA 1.413 56.007 54.840 -0.410 0.000 0.753 83 L CB -1.224 40.681 42.059 -0.258 0.000 0.890 83 L HN 0.396 nan 8.230 nan 0.000 0.432 84 A N -0.397 122.096 122.820 -0.545 0.000 1.883 84 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 84 A C 2.356 179.800 177.584 -0.233 0.000 1.186 84 A CA 2.525 54.281 52.037 -0.469 0.000 0.624 84 A CB -1.012 17.629 19.000 -0.598 0.000 0.822 84 A HN 0.413 nan 8.150 nan 0.000 0.444 85 T N -0.365 114.067 114.554 -0.205 0.000 2.684 85 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 85 T C 1.889 176.523 174.700 -0.109 0.000 1.036 85 T CA 1.713 63.752 62.100 -0.102 0.000 1.148 85 T CB -0.486 68.336 68.868 -0.076 0.000 0.863 85 T HN 0.168 nan 8.240 nan 0.000 0.436 86 V N 1.723 121.486 119.914 -0.252 0.000 2.295 86 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 86 V C 2.612 178.625 176.094 -0.135 0.000 1.049 86 V CA 1.382 63.547 62.300 -0.225 0.000 1.024 86 V CB -0.568 31.036 31.823 -0.366 0.000 0.648 86 V HN 0.426 nan 8.190 nan 0.000 0.447 87 M N -0.996 118.517 119.600 -0.146 0.000 2.080 87 M HA -0.225 4.255 4.480 -0.000 0.000 0.260 87 M C 2.224 178.502 176.300 -0.037 0.000 1.068 87 M CA 1.956 57.195 55.300 -0.102 0.000 1.109 87 M CB -1.359 31.160 32.600 -0.134 0.000 1.342 87 M HN 0.496 nan 8.290 nan 0.000 0.405 88 Y N 0.916 121.139 120.300 -0.128 0.000 2.293 88 Y HA -0.219 4.331 4.550 -0.000 0.000 0.291 88 Y C 2.483 178.340 175.900 -0.072 0.000 1.137 88 Y CA 1.529 59.575 58.100 -0.090 0.000 1.202 88 Y CB 0.011 38.427 38.460 -0.074 0.000 0.990 88 Y HN 0.336 nan 8.280 nan 0.000 0.537 89 Q N -0.420 119.332 119.800 -0.079 0.000 2.079 89 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 89 Q C 2.249 178.153 176.000 -0.161 0.000 0.974 89 Q CA 1.118 56.841 55.803 -0.133 0.000 0.840 89 Q CB -0.077 28.628 28.738 -0.055 0.000 0.898 89 Q HN 0.316 nan 8.270 nan 0.000 0.430 90 R N 1.130 121.557 120.500 -0.122 0.000 2.096 90 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 90 R C 1.015 177.238 176.300 -0.129 0.000 1.127 90 R CA 0.847 56.885 56.100 -0.103 0.000 0.968 90 R CB -0.602 29.654 30.300 -0.074 0.000 0.861 90 R HN 0.215 nan 8.270 nan 0.000 0.440 91 R N 1.548 121.942 120.500 -0.177 0.000 2.605 91 R HA 0.067 4.407 4.340 -0.000 0.000 0.271 91 R C 0.219 176.385 176.300 -0.224 0.000 1.418 91 R CA 0.344 56.333 56.100 -0.185 0.000 1.102 91 R CB -0.024 30.165 30.300 -0.185 0.000 1.131 91 R HN -0.147 nan 8.270 nan 0.000 0.554 92 M N 2.450 122.009 119.600 -0.068 0.000 2.738 92 M HA 0.143 4.623 4.480 -0.000 0.000 0.295 92 M C -0.274 176.021 176.300 -0.008 0.000 1.266 92 M CA 0.178 55.456 55.300 -0.036 0.000 0.985 92 M CB -0.907 31.680 32.600 -0.021 0.000 1.365 92 M HN 0.784 nan 8.290 nan 0.000 0.492 93 N N 1.718 120.407 118.700 -0.018 0.000 2.722 93 N HA 0.220 4.960 4.740 -0.000 0.000 0.242 93 N C -2.980 172.532 175.510 0.003 0.000 1.398 93 N CA -0.943 52.114 53.050 0.011 0.000 0.755 93 N CB 2.161 40.644 38.487 -0.007 0.000 1.268 93 N HN -0.032 nan 8.380 nan 0.000 0.522 94 P HA 0.170 nan 4.420 nan 0.000 0.276 94 P C -0.511 176.824 177.300 0.058 0.000 1.252 94 P CA -0.414 62.679 63.100 -0.010 0.000 0.802 94 P CB 1.722 33.358 31.700 -0.108 0.000 1.035 95 L N 1.577 122.810 121.223 0.016 0.000 2.259 95 L HA 0.239 4.579 4.340 -0.000 0.000 0.288 95 L C 0.895 177.816 176.870 0.085 0.000 1.051 95 L CA -0.531 54.348 54.840 0.064 0.000 0.824 95 L CB 0.265 42.344 42.059 0.033 0.000 1.206 95 L HN 0.472 nan 8.230 nan 0.000 0.429 96 W N 5.659 126.955 121.300 -0.007 0.000 1.282 96 W HA 0.049 4.709 4.660 -0.000 0.000 0.527 96 W C -0.490 176.037 176.519 0.014 0.000 0.616 96 W CA 0.047 57.395 57.345 0.005 0.000 2.357 96 W CB -0.214 29.253 29.460 0.011 0.000 1.453 96 W HN 0.656 nan 8.180 nan 0.000 0.188 97 N N 0.980 119.707 118.700 0.046 0.000 2.697 97 N HA 0.697 5.437 4.740 -0.000 0.000 0.272 97 N C -1.346 174.127 175.510 -0.061 0.000 1.381 97 N CA -0.803 52.271 53.050 0.041 0.000 0.797 97 N CB 1.472 39.981 38.487 0.038 0.000 1.523 97 N HN -0.024 nan 8.380 nan 0.000 0.518 98 A N 0.614 123.407 122.820 -0.045 0.000 2.353 98 A HA 0.764 5.084 4.320 -0.000 0.000 0.299 98 A C -1.205 176.287 177.584 -0.154 0.000 1.089 98 A CA -0.397 51.548 52.037 -0.153 0.000 0.736 98 A CB 0.174 19.205 19.000 0.051 0.000 1.195 98 A HN 0.600 nan 8.150 nan 0.000 0.447 99 I N 2.980 123.353 120.570 -0.329 0.000 2.569 99 I HA 0.483 4.653 4.170 -0.000 0.000 0.296 99 I C -0.798 175.261 176.117 -0.095 0.000 1.028 99 I CA -0.625 60.584 61.300 -0.151 0.000 1.082 99 I CB 2.005 39.937 38.000 -0.114 0.000 1.264 99 I HN 0.409 nan 8.210 nan 0.000 0.429 100 I N 6.073 126.685 120.570 0.071 0.000 2.436 100 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 100 I C -0.498 175.732 176.117 0.190 0.000 1.010 100 I CA -0.696 60.698 61.300 0.157 0.000 1.098 100 I CB 1.917 40.018 38.000 0.168 0.000 1.266 100 I HN 0.140 nan 8.210 nan 0.000 0.434 101 V N 5.778 125.857 119.914 0.276 0.000 2.347 101 V HA 0.670 4.790 4.120 -0.000 0.000 0.280 101 V C 0.385 176.674 176.094 0.326 0.000 1.021 101 V CA -0.495 62.004 62.300 0.332 0.000 0.847 101 V CB 1.457 33.602 31.823 0.536 0.000 0.990 101 V HN 0.857 nan 8.190 nan 0.000 0.444 102 A N 3.925 126.888 122.820 0.238 0.000 2.342 102 A HA 1.037 5.357 4.320 -0.000 0.000 0.323 102 A C 0.198 177.893 177.584 0.184 0.000 1.125 102 A CA 0.105 52.264 52.037 0.203 0.000 0.785 102 A CB 1.748 20.829 19.000 0.135 0.000 1.221 102 A HN 1.334 nan 8.150 nan 0.000 0.463 103 G N -0.798 108.112 108.800 0.182 0.000 2.320 103 G HA2 0.525 4.485 3.960 -0.000 0.000 0.296 103 G HA3 0.525 4.485 3.960 -0.000 0.000 0.296 103 G C -1.908 173.041 174.900 0.081 0.000 1.306 103 G CA -0.232 44.930 45.100 0.103 0.000 0.836 103 G HN 1.208 nan 8.290 nan 0.000 0.517 104 V N 1.551 121.477 119.914 0.019 0.000 2.409 104 V HA 0.353 4.473 4.120 -0.000 0.000 0.291 104 V C 0.787 176.857 176.094 -0.040 0.000 1.020 104 V CA -0.626 61.671 62.300 -0.005 0.000 0.848 104 V CB 1.450 33.261 31.823 -0.020 0.000 0.990 104 V HN 0.774 nan 8.190 nan 0.000 0.430 105 Q N 3.690 123.468 119.800 -0.037 0.000 1.965 105 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 105 Q C 2.185 178.142 176.000 -0.072 0.000 0.981 105 Q CA 1.859 57.611 55.803 -0.086 0.000 0.834 105 Q CB -0.460 28.246 28.738 -0.053 0.000 0.900 105 Q HN 0.982 nan 8.270 nan 0.000 0.426 106 G N 1.437 110.224 108.800 -0.023 0.000 2.498 106 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.219 106 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.219 106 G C 0.155 175.037 174.900 -0.030 0.000 1.119 106 G CA 0.223 45.308 45.100 -0.025 0.000 0.766 106 G HN 0.229 nan 8.290 nan 0.000 0.552 107 D N 0.566 120.954 120.400 -0.021 0.000 2.449 107 D HA 0.241 4.881 4.640 -0.000 0.000 0.236 107 D C 0.575 176.869 176.300 -0.011 0.000 1.149 107 D CA 0.410 54.399 54.000 -0.017 0.000 0.878 107 D CB 0.603 41.405 40.800 0.003 0.000 1.198 107 D HN 0.194 nan 8.370 nan 0.000 0.446 108 Q N 0.464 120.244 119.800 -0.034 0.000 2.299 108 Q HA 0.496 4.836 4.340 -0.000 0.000 0.246 108 Q C -0.796 175.223 176.000 0.031 0.000 0.935 108 Q CA -0.252 55.529 55.803 -0.036 0.000 0.887 108 Q CB 0.996 29.668 28.738 -0.110 0.000 1.223 108 Q HN 0.398 nan 8.270 nan 0.000 0.439 109 F N 2.518 122.413 119.950 -0.091 0.000 2.536 109 F HA 0.598 5.125 4.527 0.000 0.000 0.322 109 F C -1.889 173.860 175.800 -0.084 0.000 1.144 109 F CA -1.069 56.874 58.000 -0.095 0.000 0.924 109 F CB 1.046 39.990 39.000 -0.094 0.000 1.181 109 F HN 0.429 nan 8.300 nan 0.000 0.438 110 L N 7.156 127.995 121.223 -0.640 0.000 2.555 110 L HA 0.588 4.928 4.340 -0.000 0.000 0.264 110 L C -1.357 175.158 176.870 -0.593 0.000 0.972 110 L CA -0.191 54.421 54.840 -0.381 0.000 0.876 110 L CB 1.398 43.352 42.059 -0.174 0.000 1.216 110 L HN 0.763 nan 8.230 nan 0.000 0.415 111 R N 2.833 123.021 120.500 -0.519 0.000 2.740 111 R HA 0.486 4.826 4.340 -0.000 0.000 0.273 111 R C -2.016 174.258 176.300 -0.042 0.000 0.998 111 R CA -0.732 55.056 56.100 -0.520 0.000 0.900 111 R CB 2.034 31.552 30.300 -1.302 0.000 1.223 111 R HN 0.586 nan 8.270 nan 0.000 0.466 112 Y N 2.772 122.995 120.300 -0.129 0.000 2.446 112 Y HA 0.690 5.240 4.550 -0.000 0.000 0.338 112 Y C -1.526 174.371 175.900 -0.005 0.000 1.055 112 Y CA -0.619 57.433 58.100 -0.080 0.000 1.101 112 Y CB 1.864 40.107 38.460 -0.361 0.000 1.221 112 Y HN 0.330 nan 8.280 nan 0.000 0.460 113 V N 6.503 126.120 119.914 -0.494 0.000 2.932 113 V HA 0.525 4.645 4.120 -0.000 0.000 0.307 113 V C -1.783 173.888 176.094 -0.704 0.000 1.147 113 V CA -0.436 61.608 62.300 -0.427 0.000 0.951 113 V CB 1.890 33.534 31.823 -0.299 0.000 1.031 113 V HN 1.058 nan 8.190 nan 0.000 0.426 114 N N 4.358 122.787 118.700 -0.451 0.000 3.038 114 N HA 0.391 5.131 4.740 -0.000 0.000 0.307 114 N C 0.882 176.277 175.510 -0.192 0.000 1.441 114 N CA -0.321 52.531 53.050 -0.330 0.000 0.772 114 N CB 0.891 39.262 38.487 -0.193 0.000 1.651 114 N HN 0.766 nan 8.380 nan 0.000 0.593 115 L N -2.097 119.005 121.223 -0.203 0.000 2.263 115 L HA 0.022 4.362 4.340 -0.000 0.000 0.216 115 L C 0.922 177.682 176.870 -0.182 0.000 1.111 115 L CA 1.447 56.147 54.840 -0.233 0.000 0.773 115 L CB -0.531 41.264 42.059 -0.440 0.000 0.906 115 L HN 0.439 nan 8.230 nan 0.000 0.439 116 L N 0.502 121.653 121.223 -0.120 0.000 2.509 116 L HA 0.249 4.589 4.340 -0.000 0.000 0.222 116 L C 1.672 178.583 176.870 0.068 0.000 1.123 116 L CA 0.577 55.391 54.840 -0.043 0.000 0.856 116 L CB -0.340 41.716 42.059 -0.006 0.000 0.985 116 L HN 0.640 nan 8.230 nan 0.000 0.456 117 G N 0.176 108.999 108.800 0.039 0.000 2.141 117 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 117 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 117 G C 0.244 175.178 174.900 0.058 0.000 0.982 117 G CA 0.043 45.206 45.100 0.106 0.000 0.662 117 G HN 0.094 nan 8.290 nan 0.000 0.527 118 V N 1.724 121.675 119.914 0.063 0.000 2.614 118 V HA 0.640 4.760 4.120 -0.000 0.000 0.291 118 V C 0.942 177.081 176.094 0.074 0.000 1.049 118 V CA 0.834 63.192 62.300 0.098 0.000 1.038 118 V CB 1.323 33.250 31.823 0.173 0.000 0.980 118 V HN 0.971 nan 8.190 nan 0.000 0.481 119 T N 2.370 116.983 114.554 0.098 0.000 2.909 119 T HA 0.840 5.190 4.350 -0.000 0.000 0.299 119 T C -1.133 173.636 174.700 0.115 0.000 1.073 119 T CA -0.671 61.484 62.100 0.092 0.000 0.999 119 T CB 2.071 71.107 68.868 0.280 0.000 1.098 119 T HN 0.874 nan 8.240 nan 0.000 0.477 120 Y N -1.799 118.606 120.300 0.176 0.000 2.702 120 Y HA 0.793 5.343 4.550 -0.000 0.000 0.336 120 Y C -1.072 174.793 175.900 -0.059 0.000 1.203 120 Y CA -1.333 56.779 58.100 0.020 0.000 1.072 120 Y CB 0.721 39.165 38.460 -0.026 0.000 1.327 120 Y HN 0.741 nan 8.280 nan 0.000 0.456 121 S N 0.916 116.688 115.700 0.120 0.000 2.542 121 S HA 0.862 5.332 4.470 -0.000 0.000 0.293 121 S C -1.188 173.402 174.600 -0.017 0.000 1.089 121 S CA -0.592 57.589 58.200 -0.031 0.000 0.961 121 S CB 1.837 64.924 63.200 -0.189 0.000 1.062 121 S HN 0.874 nan 8.310 nan 0.000 0.483 122 S N 1.110 116.783 115.700 -0.045 0.000 2.552 122 S HA 0.493 4.963 4.470 -0.000 0.000 0.272 122 S C -2.533 172.032 174.600 -0.059 0.000 1.150 122 S CA -1.094 57.073 58.200 -0.056 0.000 0.849 122 S CB 1.139 64.305 63.200 -0.058 0.000 1.113 122 S HN 0.307 nan 8.310 nan 0.000 0.458 123 P HA -0.007 nan 4.420 nan 0.000 0.218 123 P C 0.320 177.606 177.300 -0.024 0.000 1.146 123 P CA 1.401 64.475 63.100 -0.043 0.000 0.813 123 P CB -0.023 31.657 31.700 -0.034 0.000 0.778 124 T N -3.340 111.201 114.554 -0.023 0.000 2.906 124 T HA 0.704 5.054 4.350 -0.000 0.000 0.295 124 T C -1.022 173.677 174.700 -0.002 0.000 1.061 124 T CA -0.874 61.222 62.100 -0.005 0.000 1.000 124 T CB 1.444 70.308 68.868 -0.007 0.000 1.103 124 T HN -0.210 nan 8.240 nan 0.000 0.486 125 L N 1.123 122.361 121.223 0.025 0.000 2.513 125 L HA 0.822 5.162 4.340 -0.000 0.000 0.261 125 L C -0.669 176.244 176.870 0.071 0.000 0.945 125 L CA -1.122 53.750 54.840 0.053 0.000 0.848 125 L CB 2.164 44.285 42.059 0.104 0.000 1.334 125 L HN 1.129 nan 8.230 nan 0.000 0.407 126 A N 0.907 123.764 122.820 0.060 0.000 2.539 126 A HA 0.905 5.225 4.320 -0.000 0.000 0.296 126 A C -0.576 177.074 177.584 0.109 0.000 1.073 126 A CA -0.459 51.627 52.037 0.082 0.000 0.700 126 A CB 2.132 21.158 19.000 0.043 0.000 1.296 126 A HN 0.629 nan 8.150 nan 0.000 0.405 127 T N -1.114 113.541 114.554 0.168 0.000 2.940 127 T HA 0.722 5.072 4.350 -0.000 0.000 0.288 127 T C 1.013 175.816 174.700 0.171 0.000 1.033 127 T CA 0.571 62.804 62.100 0.222 0.000 1.033 127 T CB 1.138 70.176 68.868 0.284 0.000 1.079 127 T HN 2.645 nan 8.240 nan 0.000 0.496 128 G N 1.487 110.388 108.800 0.169 0.000 2.651 128 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.315 128 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.315 128 G C 0.519 175.525 174.900 0.177 0.000 1.258 128 G CA 0.853 46.062 45.100 0.180 0.000 1.002 128 G HN 0.810 nan 8.290 nan 0.000 0.551 129 F N 2.595 122.653 119.950 0.179 0.000 2.161 129 F HA 0.055 4.582 4.527 -0.000 0.000 0.300 129 F C 2.936 178.829 175.800 0.155 0.000 1.089 129 F CA 2.658 60.782 58.000 0.207 0.000 1.282 129 F CB -0.607 38.477 39.000 0.139 0.000 1.010 129 F HN 0.493 nan 8.300 nan 0.000 0.485 130 G N -1.129 107.847 108.800 0.293 0.000 2.559 130 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.216 130 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.216 130 G C 1.763 176.702 174.900 0.065 0.000 1.126 130 G CA 0.638 45.841 45.100 0.171 0.000 0.778 130 G HN 0.499 nan 8.290 nan 0.000 0.543 131 A N 0.395 123.200 122.820 -0.026 0.000 1.968 131 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 131 A C 2.025 179.441 177.584 -0.281 0.000 1.169 131 A CA 1.628 53.543 52.037 -0.203 0.000 0.638 131 A CB -0.409 18.381 19.000 -0.349 0.000 0.812 131 A HN 0.488 nan 8.150 nan 0.000 0.446 132 H N -1.458 117.591 119.070 -0.035 0.000 2.415 132 H HA 0.211 4.767 4.556 0.000 0.000 0.297 132 H C 2.005 177.340 175.328 0.011 0.000 1.048 132 H CA 1.596 57.614 56.048 -0.050 0.000 1.365 132 H CB -0.001 29.676 29.762 -0.142 0.000 1.421 132 H HN 0.378 nan 8.280 nan 0.000 0.533 133 M N -0.785 118.926 119.600 0.185 0.000 2.615 133 M HA 0.236 4.716 4.480 -0.000 0.000 0.262 133 M C 2.273 178.629 176.300 0.094 0.000 1.198 133 M CA 0.664 56.058 55.300 0.157 0.000 1.165 133 M CB 0.452 33.192 32.600 0.233 0.000 1.310 133 M HN 0.299 nan 8.290 nan 0.000 0.494 134 A N 1.020 123.888 122.820 0.080 0.000 1.855 134 A HA -0.073 4.247 4.320 -0.000 0.000 0.213 134 A C 1.839 179.434 177.584 0.018 0.000 1.195 134 A CA 1.272 53.334 52.037 0.042 0.000 0.610 134 A CB -0.680 18.344 19.000 0.040 0.000 0.837 134 A HN 0.371 nan 8.150 nan 0.000 0.444 135 N N 0.347 119.048 118.700 0.001 0.000 2.060 135 N HA -0.141 4.599 4.740 -0.000 0.000 0.195 135 N C -0.778 174.723 175.510 -0.016 0.000 1.028 135 N CA 2.050 55.088 53.050 -0.021 0.000 0.861 135 N CB -1.567 36.885 38.487 -0.059 0.000 1.029 135 N HN 0.302 nan 8.380 nan 0.000 0.428 136 P HA -0.064 nan 4.420 nan 0.000 0.216 136 P C 1.658 178.958 177.300 0.001 0.000 1.150 136 P CA 0.849 63.946 63.100 -0.004 0.000 0.837 136 P CB 0.044 31.749 31.700 0.008 0.000 0.786 137 L N -1.477 119.751 121.223 0.008 0.000 2.007 137 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 137 L C 2.456 179.328 176.870 0.003 0.000 1.073 137 L CA 1.325 56.170 54.840 0.008 0.000 0.744 137 L CB -1.204 40.863 42.059 0.013 0.000 0.898 137 L HN -0.084 nan 8.230 nan 0.000 0.435 138 L N -0.384 120.841 121.223 0.004 0.000 2.127 138 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 138 L C 2.637 179.507 176.870 0.000 0.000 1.089 138 L CA 1.307 56.150 54.840 0.005 0.000 0.757 138 L CB -0.635 41.428 42.059 0.008 0.000 0.899 138 L HN 0.256 nan 8.230 nan 0.000 0.434 139 R N 0.139 120.635 120.500 -0.007 0.000 2.280 139 R HA -0.088 4.252 4.340 -0.000 0.000 0.207 139 R C 1.984 178.278 176.300 -0.010 0.000 1.043 139 R CA 0.596 56.688 56.100 -0.013 0.000 1.006 139 R CB -0.049 30.237 30.300 -0.024 0.000 0.885 139 R HN 0.343 nan 8.270 nan 0.000 0.467 140 K N 0.018 120.414 120.400 -0.006 0.000 2.432 140 K HA 0.049 4.369 4.320 -0.000 0.000 0.196 140 K C 0.428 177.027 176.600 -0.002 0.000 1.038 140 K CA 0.321 56.605 56.287 -0.005 0.000 0.986 140 K CB 0.482 32.980 32.500 -0.003 0.000 0.782 140 K HN -0.056 nan 8.250 nan 0.000 0.485 145 K N 0.899 121.316 120.400 0.028 0.000 2.404 145 K HA 0.241 4.561 4.320 -0.000 0.000 0.194 145 K C -0.067 176.556 176.600 0.038 0.000 1.023 145 K CA 0.549 56.852 56.287 0.028 0.000 1.094 145 K CB 0.571 33.082 32.500 0.017 0.000 0.841 145 K HN 0.129 nan 8.250 nan 0.000 0.523 146 T N 2.008 116.599 114.554 0.061 0.000 2.758 146 T HA 0.145 4.495 4.350 -0.000 0.000 0.285 146 T C 0.143 174.912 174.700 0.114 0.000 0.981 146 T CA -0.687 61.459 62.100 0.077 0.000 0.965 146 T CB 1.524 70.448 68.868 0.093 0.000 0.927 146 T HN 0.196 nan 8.240 nan 0.000 0.448 147 T N -0.345 114.238 114.554 0.048 0.000 2.902 147 T HA 0.347 4.697 4.350 -0.000 0.000 0.280 147 T C 1.687 176.293 174.700 -0.157 0.000 0.992 147 T CA -0.881 61.224 62.100 0.008 0.000 1.015 147 T CB 0.767 69.627 68.868 -0.014 0.000 1.044 147 T HN 0.190 nan 8.240 nan 0.000 0.520 148 V N 1.475 121.181 119.914 -0.348 0.000 2.392 148 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 148 V C 2.829 178.718 176.094 -0.342 0.000 1.059 148 V CA 1.786 63.671 62.300 -0.692 0.000 1.051 148 V CB -1.390 30.105 31.823 -0.547 0.000 0.658 148 V HN 0.789 nan 8.190 nan 0.000 0.455 149 Q N 0.242 119.931 119.800 -0.185 0.000 1.993 149 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 149 Q C 2.346 178.294 176.000 -0.088 0.000 0.984 149 Q CA 2.002 57.739 55.803 -0.110 0.000 0.837 149 Q CB -0.942 27.756 28.738 -0.066 0.000 0.902 149 Q HN 0.484 nan 8.270 nan 0.000 0.423 150 V N 0.936 120.807 119.914 -0.071 0.000 2.252 150 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 150 V C 2.170 178.237 176.094 -0.045 0.000 1.056 150 V CA 1.992 64.267 62.300 -0.042 0.000 1.022 150 V CB -1.273 30.538 31.823 -0.021 0.000 0.641 150 V HN 0.482 nan 8.190 nan 0.000 0.445 151 A N -0.506 122.271 122.820 -0.072 0.000 1.865 151 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 151 A C 2.298 179.849 177.584 -0.056 0.000 1.191 151 A CA 2.156 54.161 52.037 -0.053 0.000 0.623 151 A CB -0.661 18.297 19.000 -0.070 0.000 0.826 151 A HN 0.635 nan 8.150 nan 0.000 0.444 152 E N -0.496 119.642 120.200 -0.103 0.000 2.204 152 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 152 E C 1.977 178.565 176.600 -0.020 0.000 0.990 152 E CA 1.282 57.647 56.400 -0.058 0.000 0.821 152 E CB -0.096 29.557 29.700 -0.078 0.000 0.750 152 E HN 0.785 nan 8.360 nan 0.000 0.477 153 E N -0.123 120.061 120.200 -0.027 0.000 2.028 153 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 153 E C 1.990 178.587 176.600 -0.005 0.000 0.984 153 E CA 0.911 57.305 56.400 -0.010 0.000 0.800 153 E CB -0.155 29.537 29.700 -0.014 0.000 0.758 153 E HN 0.308 nan 8.360 nan 0.000 0.448 154 A N 1.579 124.394 122.820 -0.008 0.000 1.873 154 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 154 A C 2.220 179.799 177.584 -0.008 0.000 1.193 154 A CA 1.649 53.683 52.037 -0.004 0.000 0.629 154 A CB -0.829 18.172 19.000 0.001 0.000 0.826 154 A HN 0.380 nan 8.150 nan 0.000 0.447 155 I N -0.403 120.164 120.570 -0.005 0.000 2.264 155 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 155 I C 2.290 178.384 176.117 -0.038 0.000 1.111 155 I CA 1.258 62.552 61.300 -0.011 0.000 1.382 155 I CB -0.328 37.681 38.000 0.014 0.000 1.060 155 I HN 0.169 nan 8.210 nan 0.000 0.418 156 V N 0.982 120.893 119.914 -0.005 0.000 2.548 156 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 156 V C 2.235 178.295 176.094 -0.057 0.000 1.055 156 V CA 1.898 64.200 62.300 0.005 0.000 1.065 156 V CB -0.893 30.982 31.823 0.085 0.000 0.681 156 V HN 0.545 nan 8.190 nan 0.000 0.462 157 N N 0.617 119.294 118.700 -0.037 0.000 2.171 157 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 157 N C 1.924 177.393 175.510 -0.068 0.000 1.021 157 N CA 1.415 54.441 53.050 -0.040 0.000 0.854 157 N CB 0.044 38.524 38.487 -0.011 0.000 0.994 157 N HN 0.431 nan 8.380 nan 0.000 0.426 158 A N 1.552 124.334 122.820 -0.063 0.000 1.940 158 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 158 A C 2.234 179.748 177.584 -0.117 0.000 1.176 158 A CA 1.176 53.178 52.037 -0.058 0.000 0.631 158 A CB -0.411 18.566 19.000 -0.038 0.000 0.814 158 A HN 0.309 nan 8.150 nan 0.000 0.446 159 M N -0.860 118.607 119.600 -0.221 0.000 2.213 159 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 159 M C 2.176 178.309 176.300 -0.279 0.000 1.062 159 M CA 1.748 56.827 55.300 -0.369 0.000 1.105 159 M CB -1.164 30.925 32.600 -0.851 0.000 1.385 159 M HN 0.638 nan 8.290 nan 0.000 0.417 160 R N 0.253 120.609 120.500 -0.241 0.000 2.062 160 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 160 R C 2.060 178.127 176.300 -0.388 0.000 1.136 160 R CA 1.365 57.289 56.100 -0.293 0.000 0.948 160 R CB -0.224 29.906 30.300 -0.284 0.000 0.845 160 R HN 0.154 nan 8.270 nan 0.000 0.430 161 V N 1.882 121.676 119.914 -0.199 0.000 2.324 161 V HA -0.283 3.837 4.120 -0.000 0.000 0.250 161 V C 2.401 178.509 176.094 0.024 0.000 1.060 161 V CA 1.872 64.171 62.300 -0.003 0.000 1.042 161 V CB -0.450 31.414 31.823 0.070 0.000 0.650 161 V HN 0.370 nan 8.190 nan 0.000 0.450 162 L N -1.500 119.714 121.223 -0.016 0.000 2.141 162 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 162 L C 2.458 179.328 176.870 0.001 0.000 1.094 162 L CA 1.594 56.429 54.840 -0.008 0.000 0.763 162 L CB -0.644 41.408 42.059 -0.011 0.000 0.908 162 L HN 0.401 nan 8.230 nan 0.000 0.437 163 Y N -0.705 119.512 120.300 -0.139 0.000 2.439 163 Y HA -0.197 4.353 4.550 0.000 0.000 0.292 163 Y C 2.218 178.150 175.900 0.053 0.000 1.130 163 Y CA 0.860 58.913 58.100 -0.079 0.000 1.254 163 Y CB -0.143 38.251 38.460 -0.110 0.000 1.000 163 Y HN 0.055 nan 8.280 nan 0.000 0.554 164 Y N 0.067 120.338 120.300 -0.047 0.000 2.206 164 Y HA -0.043 4.507 4.550 0.000 0.000 0.292 164 Y C 2.081 177.911 175.900 -0.116 0.000 1.123 164 Y CA 1.332 59.368 58.100 -0.108 0.000 1.142 164 Y CB -0.168 38.233 38.460 -0.098 0.000 1.006 164 Y HN -0.016 nan 8.280 nan 0.000 0.518 165 R N -0.545 119.990 120.500 0.059 0.000 2.335 165 R HA 0.122 4.462 4.340 -0.000 0.000 0.210 165 R C -0.402 175.732 176.300 -0.276 0.000 0.892 165 R CA 0.161 56.239 56.100 -0.036 0.000 1.048 165 R CB -0.207 30.129 30.300 0.061 0.000 1.067 165 R HN 0.154 nan 8.270 nan 0.000 0.524 166 D N 0.894 121.031 120.400 -0.437 0.000 2.359 166 D HA 0.283 4.923 4.640 -0.000 0.000 0.230 166 D C 0.629 176.716 176.300 -0.354 0.000 1.118 166 D CA -0.294 53.221 54.000 -0.809 0.000 0.844 166 D CB 1.606 41.918 40.800 -0.813 0.000 1.059 166 D HN 0.070 nan 8.370 nan 0.000 0.493 167 A N 4.958 127.621 122.820 -0.261 0.000 2.239 167 A HA -0.043 4.277 4.320 -0.000 0.000 0.209 167 A C 1.353 178.911 177.584 -0.042 0.000 1.171 167 A CA 0.580 52.557 52.037 -0.099 0.000 0.768 167 A CB 0.006 18.982 19.000 -0.040 0.000 0.790 167 A HN 0.424 nan 8.150 nan 0.000 0.478 168 R N 0.437 120.908 120.500 -0.049 0.000 2.700 168 R HA 0.166 4.506 4.340 -0.000 0.000 0.377 168 R C -0.194 176.136 176.300 0.050 0.000 1.130 168 R CA 0.486 56.602 56.100 0.026 0.000 1.055 168 R CB -0.215 30.123 30.300 0.064 0.000 1.387 168 R HN 0.550 nan 8.270 nan 0.000 0.580 169 S N -1.235 114.498 115.700 0.055 0.000 2.621 169 S HA 0.594 5.064 4.470 -0.000 0.000 0.302 169 S C -0.024 174.707 174.600 0.217 0.000 1.093 169 S CA -0.608 57.664 58.200 0.120 0.000 1.017 169 S CB 2.643 65.911 63.200 0.113 0.000 1.077 169 S HN 0.042 nan 8.310 nan 0.000 0.517 170 S N -0.338 115.460 115.700 0.164 0.000 2.621 170 S HA 0.460 4.930 4.470 -0.000 0.000 0.302 170 S C 0.748 175.275 174.600 -0.122 0.000 1.093 170 S CA -0.899 57.361 58.200 0.101 0.000 1.017 170 S CB 1.574 64.822 63.200 0.079 0.000 1.077 170 S HN 0.855 nan 8.310 nan 0.000 0.517 171 R N 1.395 121.663 120.500 -0.387 0.000 2.200 171 R HA 0.147 4.487 4.340 -0.000 0.000 0.208 171 R C -0.410 175.813 176.300 -0.128 0.000 1.033 171 R CA 0.549 56.249 56.100 -0.667 0.000 1.000 171 R CB -0.158 29.691 30.300 -0.752 0.000 0.906 171 R HN 0.631 nan 8.270 nan 0.000 0.462 172 N N -0.035 118.660 118.700 -0.008 0.000 2.498 172 N HA 0.296 5.037 4.740 -0.000 0.000 0.287 172 N C -1.031 174.620 175.510 0.235 0.000 1.097 172 N CA -0.347 52.752 53.050 0.081 0.000 0.973 172 N CB 1.137 39.632 38.487 0.013 0.000 1.153 172 N HN 0.088 nan 8.380 nan 0.000 0.472 173 F N -2.367 117.555 119.950 -0.047 0.000 2.741 173 F HA 0.716 5.243 4.527 0.000 0.000 0.313 173 F C -1.084 174.694 175.800 -0.037 0.000 1.153 173 F CA -1.092 56.889 58.000 -0.030 0.000 0.931 173 F CB 1.062 40.039 39.000 -0.040 0.000 1.335 173 F HN 0.193 nan 8.300 nan 0.000 0.460 174 S N 1.595 117.338 115.700 0.071 0.000 2.537 174 S HA 0.810 5.280 4.470 -0.000 0.000 0.301 174 S C -1.352 173.193 174.600 -0.092 0.000 1.092 174 S CA -0.727 57.393 58.200 -0.132 0.000 1.048 174 S CB 1.792 64.948 63.200 -0.075 0.000 1.053 174 S HN 0.806 nan 8.310 nan 0.000 0.501 175 L N 1.866 122.917 121.223 -0.287 0.000 2.409 175 L HA 0.913 5.253 4.340 -0.000 0.000 0.262 175 L C -1.317 175.332 176.870 -0.370 0.000 0.992 175 L CA -0.448 54.290 54.840 -0.170 0.000 0.817 175 L CB 1.680 43.735 42.059 -0.008 0.000 1.350 175 L HN 0.788 nan 8.230 nan 0.000 0.411 176 A N 4.816 127.495 122.820 -0.236 0.000 2.455 176 A HA 0.815 5.135 4.320 -0.000 0.000 0.300 176 A C -1.471 176.106 177.584 -0.011 0.000 1.040 176 A CA -0.443 51.481 52.037 -0.189 0.000 0.697 176 A CB 1.400 20.274 19.000 -0.210 0.000 1.265 176 A HN 0.597 nan 8.150 nan 0.000 0.407 177 I N 1.614 122.207 120.570 0.040 0.000 2.474 177 I HA 0.508 4.678 4.170 -0.000 0.000 0.294 177 I C -0.809 175.387 176.117 0.132 0.000 1.005 177 I CA -0.373 60.995 61.300 0.114 0.000 1.113 177 I CB 2.096 40.156 38.000 0.100 0.000 1.289 177 I HN 0.502 nan 8.210 nan 0.000 0.436 178 I N 4.765 125.429 120.570 0.156 0.000 2.466 178 I HA 0.267 4.437 4.170 -0.000 0.000 0.279 178 I C -0.929 175.247 176.117 0.099 0.000 1.033 178 I CA -0.279 61.086 61.300 0.108 0.000 1.123 178 I CB 1.110 39.159 38.000 0.081 0.000 1.237 178 I HN 0.543 nan 8.210 nan 0.000 0.460 179 D N 6.222 126.691 120.400 0.115 0.000 2.217 179 D HA 0.152 4.792 4.640 -0.000 0.000 0.243 179 D C 0.908 177.236 176.300 0.047 0.000 1.054 179 D CA -0.496 53.571 54.000 0.111 0.000 0.838 179 D CB 1.900 42.815 40.800 0.190 0.000 1.162 179 D HN 0.605 nan 8.370 nan 0.000 0.472 180 K N 2.246 122.652 120.400 0.009 0.000 2.519 180 K HA -0.047 4.273 4.320 -0.000 0.000 0.196 180 K C 0.205 176.815 176.600 0.017 0.000 1.041 180 K CA 0.534 56.822 56.287 0.002 0.000 0.954 180 K CB 0.174 32.663 32.500 -0.019 0.000 0.774 180 K HN 0.186 nan 8.250 nan 0.000 0.480 184 L N 1.598 122.862 121.223 0.067 0.000 2.272 184 L HA 0.702 5.042 4.340 -0.000 0.000 0.289 184 L C -0.627 176.306 176.870 0.105 0.000 1.032 184 L CA -0.399 54.497 54.840 0.093 0.000 0.810 184 L CB 1.572 43.690 42.059 0.098 0.000 1.205 184 L HN 0.492 nan 8.230 nan 0.000 0.422 185 T N 5.094 119.715 114.554 0.111 0.000 2.772 185 T HA 0.334 4.684 4.350 -0.000 0.000 0.288 185 T C -0.835 173.946 174.700 0.134 0.000 0.994 185 T CA -0.105 62.058 62.100 0.105 0.000 0.951 185 T CB 0.662 69.566 68.868 0.061 0.000 0.933 185 T HN 0.327 nan 8.240 nan 0.000 0.447 186 F N 4.315 124.274 119.950 0.015 0.000 2.347 186 F HA 0.429 4.956 4.527 -0.000 0.000 0.366 186 F C 0.079 175.875 175.800 -0.006 0.000 1.107 186 F CA -1.070 56.937 58.000 0.012 0.000 1.058 186 F CB 0.688 39.696 39.000 0.012 0.000 1.236 186 F HN 0.293 nan 8.300 nan 0.000 0.456 187 K N 6.429 126.741 120.400 -0.146 0.000 2.253 187 K HA 0.361 4.681 4.320 -0.000 0.000 0.277 187 K C -0.542 175.979 176.600 -0.132 0.000 1.053 187 K CA -0.683 55.550 56.287 -0.091 0.000 0.892 187 K CB 1.672 34.088 32.500 -0.140 0.000 1.102 187 K HN 0.549 nan 8.250 nan 0.000 0.469 188 K N 1.595 122.009 120.400 0.022 0.000 2.166 188 K HA 0.221 4.541 4.320 -0.000 0.000 0.245 188 K C -0.297 176.254 176.600 -0.082 0.000 0.967 188 K CA -0.787 55.515 56.287 0.025 0.000 0.863 188 K CB 1.074 33.670 32.500 0.160 0.000 1.107 188 K HN 0.547 nan 8.250 nan 0.000 0.436 189 N N 0.134 118.770 118.700 -0.105 0.000 2.754 189 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 189 N C -1.135 174.236 175.510 -0.232 0.000 1.093 189 N CA 0.191 53.163 53.050 -0.131 0.000 0.699 189 N CB -1.196 37.251 38.487 -0.067 0.000 1.016 189 N HN 0.211 nan 8.380 nan 0.000 0.552 190 L N 0.313 121.259 121.223 -0.462 0.000 2.475 190 L HA 0.423 4.763 4.340 -0.000 0.000 0.253 190 L C 0.772 177.363 176.870 -0.465 0.000 1.198 190 L CA 0.496 54.953 54.840 -0.638 0.000 0.814 190 L CB 0.475 41.732 42.059 -1.337 0.000 1.134 190 L HN 0.224 nan 8.230 nan 0.000 0.478 191 Q N -0.456 119.220 119.800 -0.207 0.000 2.377 191 Q HA 0.431 4.771 4.340 -0.000 0.000 0.279 191 Q C -1.506 174.600 176.000 0.177 0.000 1.049 191 Q CA -0.866 54.953 55.803 0.026 0.000 0.825 191 Q CB 2.773 31.497 28.738 -0.024 0.000 1.401 191 Q HN 0.270 nan 8.270 nan 0.000 0.404 192 V N 2.968 122.963 119.914 0.137 0.000 2.521 192 V HA 0.114 4.234 4.120 -0.000 0.000 0.286 192 V C 0.165 176.298 176.094 0.065 0.000 1.034 192 V CA 0.487 62.831 62.300 0.073 0.000 1.045 192 V CB 0.632 32.412 31.823 -0.071 0.000 0.974 192 V HN 0.620 nan 8.190 nan 0.000 0.480 193 E N 3.114 123.360 120.200 0.077 0.000 2.423 193 E HA 0.424 4.774 4.350 -0.000 0.000 0.269 193 E C -0.232 176.423 176.600 0.093 0.000 0.948 193 E CA -0.983 55.468 56.400 0.084 0.000 0.802 193 E CB 1.214 30.953 29.700 0.065 0.000 1.339 193 E HN 0.643 nan 8.360 nan 0.000 0.445 194 N N 0.341 119.105 118.700 0.108 0.000 2.738 194 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 194 N C -0.423 175.179 175.510 0.153 0.000 1.047 194 N CA 0.794 53.912 53.050 0.114 0.000 0.707 194 N CB -1.259 37.276 38.487 0.081 0.000 0.937 194 N HN 0.438 nan 8.380 nan 0.000 0.545 195 M N 0.311 120.047 119.600 0.226 0.000 2.291 195 M HA 0.247 4.727 4.480 -0.000 0.000 0.324 195 M C 0.723 177.189 176.300 0.277 0.000 1.148 195 M CA 0.041 55.533 55.300 0.320 0.000 1.104 195 M CB 1.244 34.152 32.600 0.514 0.000 1.483 195 M HN -0.132 nan 8.290 nan 0.000 0.467 196 K N 0.949 121.446 120.400 0.161 0.000 2.367 196 K HA 0.236 4.556 4.320 -0.000 0.000 0.263 196 K C -0.911 175.625 176.600 -0.106 0.000 1.000 196 K CA -0.015 56.335 56.287 0.105 0.000 0.891 196 K CB 1.254 33.820 32.500 0.110 0.000 1.117 196 K HN 0.711 nan 8.250 nan 0.000 0.443 197 W N 0.604 121.951 121.300 0.078 0.000 2.413 197 W HA 0.017 4.677 4.660 -0.000 0.000 0.288 197 W C 1.469 177.791 176.519 -0.328 0.000 0.958 197 W CA -0.316 56.902 57.345 -0.212 0.000 1.333 197 W CB 0.542 29.939 29.460 -0.104 0.000 1.002 197 W HN 0.684 nan 8.180 nan 0.000 0.562 198 D N 1.658 122.126 120.400 0.113 0.000 2.133 198 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 198 D C 1.800 178.109 176.300 0.016 0.000 0.997 198 D CA 1.996 56.042 54.000 0.077 0.000 0.840 198 D CB -0.131 40.747 40.800 0.130 0.000 0.947 198 D HN 0.254 nan 8.370 nan 0.000 0.452 199 F N 0.496 120.474 119.950 0.046 0.000 2.449 199 F HA 0.094 4.621 4.527 -0.000 0.000 0.299 199 F C 2.099 177.921 175.800 0.037 0.000 1.092 199 F CA 0.597 58.609 58.000 0.019 0.000 1.446 199 F CB -0.980 38.007 39.000 -0.022 0.000 1.084 199 F HN -0.046 nan 8.300 nan 0.000 0.567 200 A N 2.216 124.697 122.820 -0.565 0.000 1.972 200 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 200 A C 2.442 179.969 177.584 -0.095 0.000 1.169 200 A CA 1.840 53.677 52.037 -0.333 0.000 0.635 200 A CB -0.776 18.080 19.000 -0.239 0.000 0.810 200 A HN 0.656 nan 8.150 nan 0.000 0.446 201 K N -0.681 119.687 120.400 -0.054 0.000 2.148 201 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 201 K C 0.443 177.049 176.600 0.011 0.000 1.050 201 K CA 1.577 57.857 56.287 -0.012 0.000 0.942 201 K CB -0.334 32.166 32.500 0.001 0.000 0.724 201 K HN 0.225 nan 8.250 nan 0.000 0.446 202 D N 0.879 121.300 120.400 0.035 0.000 2.363 202 D HA 0.085 4.725 4.640 -0.000 0.000 0.220 202 D C 0.325 176.654 176.300 0.047 0.000 0.994 202 D CA 0.557 54.586 54.000 0.049 0.000 0.890 202 D CB 0.105 40.952 40.800 0.078 0.000 0.906 202 D HN 0.295 nan 8.370 nan 0.000 0.530 203 I N 2.425 123.022 120.570 0.044 0.000 2.312 203 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 203 I C 0.124 176.256 176.117 0.025 0.000 1.008 203 I CA -0.603 60.724 61.300 0.046 0.000 1.226 203 I CB 0.821 38.863 38.000 0.070 0.000 1.371 203 I HN -0.269 nan 8.210 nan 0.000 0.468 204 K N 5.128 125.536 120.400 0.014 0.000 2.477 204 K HA 0.798 5.118 4.320 -0.000 0.000 0.255 204 K C -0.045 176.538 176.600 -0.027 0.000 0.952 204 K CA -0.446 55.839 56.287 -0.003 0.000 0.826 204 K CB 1.697 34.188 32.500 -0.015 0.000 1.331 204 K HN 0.695 nan 8.250 nan 0.000 0.437 205 G N 1.443 110.215 108.800 -0.046 0.000 2.645 205 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.246 205 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.246 205 G C -0.407 174.459 174.900 -0.056 0.000 1.322 205 G CA 0.557 45.562 45.100 -0.159 0.000 0.898 205 G HN 1.168 nan 8.290 nan 0.000 0.573 206 Y N -2.071 118.235 120.300 0.010 0.000 2.777 206 Y HA 0.617 5.167 4.550 -0.000 0.000 0.248 206 Y C 1.149 177.054 175.900 0.009 0.000 1.127 206 Y CA 0.175 58.281 58.100 0.010 0.000 1.149 206 Y CB -0.074 38.392 38.460 0.009 0.000 1.230 206 Y HN 1.846 nan 8.280 nan 0.000 0.586 207 G N 0.724 109.488 108.800 -0.060 0.000 4.259 207 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.131 207 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.131 207 G C 0.918 175.776 174.900 -0.070 0.000 2.033 207 G CA 0.289 45.379 45.100 -0.016 0.000 0.934 207 G HN 0.411 nan 8.290 nan 0.000 0.285 208 T N -0.626 113.852 114.554 -0.128 0.000 3.014 208 T HA 0.328 4.678 4.350 -0.000 0.000 0.250 208 T C 1.041 175.669 174.700 -0.120 0.000 1.060 208 T CA 1.022 63.063 62.100 -0.098 0.000 1.040 208 T CB 0.417 69.243 68.868 -0.071 0.000 0.971 208 T HN 0.490 nan 8.240 nan 0.000 0.497 209 Q N 1.336 121.020 119.800 -0.195 0.000 2.330 209 Q HA 0.134 4.474 4.340 -0.000 0.000 0.279 209 Q C 0.671 176.612 176.000 -0.098 0.000 1.024 209 Q CA 0.311 56.018 55.803 -0.160 0.000 0.900 209 Q CB 0.649 29.253 28.738 -0.223 0.000 1.221 209 Q HN 0.343 nan 8.270 nan 0.000 0.396 210 K N 3.622 123.981 120.400 -0.068 0.000 2.335 210 K HA 0.184 4.504 4.320 -0.000 0.000 0.195 210 K C 0.656 177.235 176.600 -0.034 0.000 1.058 210 K CA 0.282 56.543 56.287 -0.044 0.000 0.988 210 K CB 0.321 32.801 32.500 -0.033 0.000 0.880 210 K HN 0.658 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 61.285 61.300 -0.026 0.000 1.566 211 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494