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 1t3f_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPST LSASVGDRVT ITcKASENVD TYVSWYQQKP GKAPKLLIYG DATA SEQUENCE ASNRYTGVPS RFSGSGSGTD FTLTISSLQP DDFATYYcGQ SYNYPFTFGQ DATA SEQUENCE GTKVEVKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.324 176.300 0.040 0.000 2.045 1 D CA 0.000 54.027 54.000 0.045 0.000 0.868 1 D CB 0.000 40.831 40.800 0.051 0.000 0.688 2 I N 3.836 124.428 120.570 0.037 0.000 2.578 2 I HA 0.039 4.210 4.170 0.000 0.000 0.286 2 I C 0.236 176.360 176.117 0.012 0.000 1.126 2 I CA 0.183 61.497 61.300 0.023 0.000 1.380 2 I CB 0.578 38.587 38.000 0.015 0.000 1.408 2 I HN 0.038 nan 8.210 nan 0.000 0.532 3 Q N 7.166 126.978 119.800 0.020 0.000 2.288 3 Q HA 0.423 4.764 4.340 0.000 0.000 0.254 3 Q C -0.426 175.585 176.000 0.018 0.000 0.932 3 Q CA -0.201 55.618 55.803 0.026 0.000 0.902 3 Q CB 1.800 30.560 28.738 0.036 0.000 1.203 3 Q HN 0.478 nan 8.270 nan 0.000 0.415 4 M N 2.023 121.635 119.600 0.019 0.000 2.167 4 M HA 0.320 4.800 4.480 0.000 0.000 0.333 4 M C -0.433 175.899 176.300 0.055 0.000 1.030 4 M CA -0.367 54.941 55.300 0.013 0.000 0.963 4 M CB 1.209 33.787 32.600 -0.037 0.000 1.589 4 M HN 0.278 nan 8.290 nan 0.000 0.431 5 T N 3.785 118.379 114.554 0.066 0.000 2.772 5 T HA 0.433 4.783 4.350 0.000 0.000 0.288 5 T C 0.025 174.789 174.700 0.107 0.000 0.994 5 T CA -0.451 61.699 62.100 0.083 0.000 0.951 5 T CB 1.181 70.092 68.868 0.073 0.000 0.933 5 T HN 0.510 nan 8.240 nan 0.000 0.447 6 Q N 1.902 121.776 119.800 0.124 0.000 2.222 6 Q HA 0.688 5.028 4.340 0.000 0.000 0.252 6 Q C -0.376 175.705 176.000 0.135 0.000 0.926 6 Q CA -0.714 55.185 55.803 0.160 0.000 0.899 6 Q CB 1.463 30.315 28.738 0.189 0.000 1.250 6 Q HN 0.793 nan 8.270 nan 0.000 0.441 7 S N 0.972 116.757 115.700 0.143 0.000 2.541 7 S HA 0.674 5.145 4.470 0.000 0.000 0.271 7 S C -2.808 171.852 174.600 0.101 0.000 1.133 7 S CA -1.425 56.838 58.200 0.106 0.000 0.876 7 S CB 1.950 65.199 63.200 0.082 0.000 1.105 7 S HN 0.357 nan 8.310 nan 0.000 0.470 8 P HA 0.381 nan 4.420 nan 0.000 0.277 8 P C 0.410 177.759 177.300 0.081 0.000 1.271 8 P CA -0.480 62.662 63.100 0.071 0.000 0.795 8 P CB 0.811 32.546 31.700 0.057 0.000 1.101 9 S N -1.245 114.498 115.700 0.071 0.000 2.387 9 S HA 0.007 4.477 4.470 0.000 0.000 0.226 9 S C 0.652 175.295 174.600 0.072 0.000 1.026 9 S CA 1.216 59.459 58.200 0.070 0.000 0.972 9 S CB -0.261 62.974 63.200 0.058 0.000 0.814 9 S HN 0.606 nan 8.310 nan 0.000 0.477 10 T N 0.907 115.504 114.554 0.071 0.000 2.912 10 T HA 0.610 4.961 4.350 0.000 0.000 0.299 10 T C -1.325 173.428 174.700 0.089 0.000 1.052 10 T CA -0.438 61.713 62.100 0.084 0.000 0.996 10 T CB 2.176 71.085 68.868 0.068 0.000 1.070 10 T HN 0.094 nan 8.240 nan 0.000 0.465 11 L N 2.061 123.353 121.223 0.115 0.000 2.409 11 L HA 0.656 4.997 4.340 0.000 0.000 0.272 11 L C -0.774 176.190 176.870 0.158 0.000 0.980 11 L CA -0.341 54.565 54.840 0.110 0.000 0.826 11 L CB 1.690 43.800 42.059 0.085 0.000 1.268 11 L HN 0.626 nan 8.230 nan 0.000 0.407 12 S N 3.659 119.454 115.700 0.158 0.000 2.437 12 S HA 0.921 5.392 4.470 0.000 0.000 0.305 12 S C -0.398 174.313 174.600 0.184 0.000 1.109 12 S CA -0.408 57.920 58.200 0.214 0.000 1.099 12 S CB 1.639 64.985 63.200 0.244 0.000 1.004 12 S HN 0.776 nan 8.310 nan 0.000 0.475 13 A N 2.370 125.332 122.820 0.236 0.000 2.609 13 A HA 0.852 5.172 4.320 0.000 0.000 0.291 13 A C -0.709 177.040 177.584 0.275 0.000 1.096 13 A CA -0.741 51.414 52.037 0.196 0.000 0.684 13 A CB 1.368 20.440 19.000 0.120 0.000 1.282 13 A HN 0.583 nan 8.150 nan 0.000 0.412 14 S N -0.457 115.350 115.700 0.178 0.000 2.578 14 S HA 0.570 5.040 4.470 0.000 0.000 0.301 14 S C -0.104 174.601 174.600 0.176 0.000 1.091 14 S CA -0.519 57.784 58.200 0.171 0.000 1.032 14 S CB 1.625 64.867 63.200 0.071 0.000 1.064 14 S HN 0.815 nan 8.310 nan 0.000 0.508 15 V N 2.487 122.529 119.914 0.213 0.000 2.720 15 V HA 0.294 4.414 4.120 0.000 0.000 0.307 15 V C 1.550 177.667 176.094 0.039 0.000 1.071 15 V CA 1.827 64.203 62.300 0.126 0.000 1.199 15 V CB 0.025 31.931 31.823 0.139 0.000 0.900 15 V HN 1.308 nan 8.190 nan 0.000 0.494 16 G N 3.718 112.513 108.800 -0.008 0.000 2.241 16 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 16 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 16 G C -0.006 174.866 174.900 -0.046 0.000 0.998 16 G CA 0.117 45.199 45.100 -0.029 0.000 0.621 16 G HN 0.691 nan 8.290 nan 0.000 0.519 17 D N 0.380 120.755 120.400 -0.042 0.000 2.382 17 D HA 0.406 5.046 4.640 0.000 0.000 0.240 17 D C 0.882 177.121 176.300 -0.101 0.000 1.146 17 D CA -0.082 53.886 54.000 -0.055 0.000 0.897 17 D CB 0.557 41.338 40.800 -0.033 0.000 1.197 17 D HN 0.453 nan 8.370 nan 0.000 0.432 18 R N 1.390 121.832 120.500 -0.096 0.000 2.265 18 R HA 0.400 4.740 4.340 0.000 0.000 0.314 18 R C -1.348 174.875 176.300 -0.127 0.000 1.053 18 R CA -0.455 55.570 56.100 -0.125 0.000 0.931 18 R CB 0.428 30.666 30.300 -0.103 0.000 1.024 18 R HN 0.153 nan 8.270 nan 0.000 0.457 19 V N 3.659 123.467 119.914 -0.176 0.000 2.555 19 V HA 0.424 4.544 4.120 0.000 0.000 0.302 19 V C -0.388 175.583 176.094 -0.204 0.000 1.038 19 V CA -0.597 61.597 62.300 -0.177 0.000 0.887 19 V CB 2.245 33.933 31.823 -0.225 0.000 0.991 19 V HN 0.839 nan 8.190 nan 0.000 0.434 20 T N 5.701 120.157 114.554 -0.163 0.000 2.879 20 T HA 0.670 5.020 4.350 0.000 0.000 0.290 20 T C -0.632 173.985 174.700 -0.138 0.000 0.993 20 T CA -0.183 61.815 62.100 -0.170 0.000 0.975 20 T CB 1.131 69.927 68.868 -0.119 0.000 0.981 20 T HN 0.387 nan 8.240 nan 0.000 0.439 21 I N 2.198 122.653 120.570 -0.191 0.000 2.530 21 I HA 0.500 4.670 4.170 0.000 0.000 0.297 21 I C 0.176 176.305 176.117 0.020 0.000 1.011 21 I CA -0.684 60.565 61.300 -0.084 0.000 1.107 21 I CB 2.284 40.210 38.000 -0.124 0.000 1.285 21 I HN 0.461 nan 8.210 nan 0.000 0.436 22 T N 3.846 118.506 114.554 0.176 0.000 2.885 22 T HA 0.438 4.788 4.350 0.000 0.000 0.285 22 T C -1.213 173.712 174.700 0.375 0.000 1.019 22 T CA -0.448 61.806 62.100 0.255 0.000 1.010 22 T CB 1.649 70.600 68.868 0.137 0.000 1.022 22 T HN 0.680 nan 8.240 nan 0.000 0.466 23 c N 3.512 122.357 118.600 0.407 0.000 2.551 23 c HA 0.774 5.344 4.570 0.000 0.000 0.332 23 c C -1.050 173.199 174.090 0.265 0.000 1.139 23 c CA -0.827 55.676 56.329 0.291 0.000 1.328 23 c CB 0.366 42.974 42.510 0.163 0.000 1.903 23 c HN 1.020 nan 8.230 nan 0.000 0.459 24 K N 4.441 124.945 120.400 0.173 0.000 2.413 24 K HA 0.771 5.091 4.320 0.000 0.000 0.257 24 K C -0.300 176.369 176.600 0.115 0.000 0.946 24 K CA -0.150 56.230 56.287 0.155 0.000 0.823 24 K CB 1.590 34.150 32.500 0.100 0.000 1.109 24 K HN 0.924 nan 8.250 nan 0.000 0.427 25 A N 2.165 125.068 122.820 0.139 0.000 2.316 25 A HA 0.253 4.573 4.320 0.000 0.000 0.284 25 A C 0.892 178.507 177.584 0.051 0.000 1.115 25 A CA -0.093 51.985 52.037 0.069 0.000 0.812 25 A CB 0.734 19.772 19.000 0.064 0.000 1.064 25 A HN 0.939 nan 8.150 nan 0.000 0.489 26 S N 0.818 116.537 115.700 0.031 0.000 2.461 26 S HA 0.061 4.532 4.470 0.000 0.000 0.228 26 S C 0.396 175.009 174.600 0.021 0.000 1.005 26 S CA 0.782 58.999 58.200 0.028 0.000 0.942 26 S CB -0.213 63.003 63.200 0.028 0.000 0.776 26 S HN 0.761 nan 8.310 nan 0.000 0.514 27 E N 0.927 121.136 120.200 0.015 0.000 2.392 27 E HA 0.386 4.736 4.350 0.000 0.000 0.269 27 E C -1.257 175.320 176.600 -0.038 0.000 0.924 27 E CA -1.116 55.285 56.400 0.002 0.000 0.784 27 E CB 0.681 30.394 29.700 0.022 0.000 1.292 27 E HN 0.229 nan 8.360 nan 0.000 0.447 28 N N 0.444 119.097 118.700 -0.079 0.000 2.454 28 N HA -0.018 4.723 4.740 0.000 0.000 0.260 28 N C 0.079 175.325 175.510 -0.439 0.000 1.218 28 N CA 0.150 53.100 53.050 -0.167 0.000 0.904 28 N CB 0.695 39.092 38.487 -0.150 0.000 1.065 28 N HN 0.361 nan 8.380 nan 0.000 0.462 29 V N -0.771 118.919 119.914 -0.373 0.000 3.253 29 V HA 0.325 4.445 4.120 0.000 0.000 0.320 29 V C 0.715 176.628 176.094 -0.301 0.000 1.442 29 V CA -0.314 61.632 62.300 -0.590 0.000 1.097 29 V CB -0.913 30.773 31.823 -0.228 0.000 1.008 29 V HN 0.797 nan 8.190 nan 0.000 0.463 30 D N 2.268 122.554 120.400 -0.190 0.000 3.955 30 D HA -0.258 4.382 4.640 0.000 0.000 0.142 30 D C 1.095 177.465 176.300 0.118 0.000 0.877 30 D CA 3.200 57.206 54.000 0.009 0.000 1.100 30 D CB -1.109 39.777 40.800 0.144 0.000 0.533 30 D HN 0.788 nan 8.370 nan 0.000 0.546 31 T N -1.653 112.892 114.554 -0.014 0.000 3.296 31 T HA 0.358 4.708 4.350 0.000 0.000 0.285 31 T C 0.268 174.847 174.700 -0.202 0.000 1.014 31 T CA -0.361 61.733 62.100 -0.010 0.000 0.920 31 T CB -0.591 68.254 68.868 -0.038 0.000 1.143 31 T HN 0.298 nan 8.240 nan 0.000 0.522 32 Y N 1.558 121.803 120.300 -0.091 0.000 2.735 32 Y HA 0.535 5.085 4.550 0.000 0.000 0.354 32 Y C 0.035 175.731 175.900 -0.340 0.000 1.288 32 Y CA -0.777 57.231 58.100 -0.152 0.000 1.836 32 Y CB -0.165 38.237 38.460 -0.096 0.000 1.920 32 Y HN 0.135 nan 8.280 nan 0.000 0.438 33 V N 0.756 120.486 119.914 -0.307 0.000 2.656 33 V HA 0.519 4.640 4.120 0.000 0.000 0.307 33 V C -0.247 175.642 176.094 -0.340 0.000 1.051 33 V CA -0.737 61.253 62.300 -0.516 0.000 0.893 33 V CB 2.207 33.430 31.823 -1.000 0.000 0.999 33 V HN 0.377 nan 8.190 nan 0.000 0.426 34 S N 2.592 118.059 115.700 -0.389 0.000 2.566 34 S HA 0.708 5.179 4.470 0.000 0.000 0.298 34 S C -1.559 172.742 174.600 -0.499 0.000 1.083 34 S CA -0.609 57.399 58.200 -0.320 0.000 0.978 34 S CB 1.634 64.661 63.200 -0.287 0.000 1.073 34 S HN 0.619 nan 8.310 nan 0.000 0.491 35 W N 1.310 122.432 121.300 -0.296 0.000 2.632 35 W HA 0.643 5.304 4.660 0.000 0.000 0.328 35 W C -1.247 175.075 176.519 -0.327 0.000 1.044 35 W CA -0.506 56.763 57.345 -0.127 0.000 1.225 35 W CB 0.879 30.350 29.460 0.018 0.000 1.396 35 W HN 0.556 nan 8.180 nan 0.000 0.499 36 Y N 1.042 121.611 120.300 0.448 0.000 2.499 36 Y HA 0.383 4.933 4.550 0.000 0.000 0.347 36 Y C -0.028 176.039 175.900 0.278 0.000 0.987 36 Y CA -1.425 56.858 58.100 0.305 0.000 1.044 36 Y CB 1.951 40.565 38.460 0.258 0.000 1.245 36 Y HN 0.301 nan 8.280 nan 0.000 0.461 37 Q N 2.516 122.456 119.800 0.233 0.000 2.282 37 Q HA 0.425 4.765 4.340 0.000 0.000 0.260 37 Q C -1.438 174.551 176.000 -0.018 0.000 0.964 37 Q CA -0.805 54.935 55.803 -0.106 0.000 0.880 37 Q CB 1.807 30.451 28.738 -0.156 0.000 1.286 37 Q HN 0.809 nan 8.270 nan 0.000 0.445 38 Q N 2.949 122.698 119.800 -0.085 0.000 2.323 38 Q HA 0.408 4.748 4.340 0.000 0.000 0.271 38 Q C -1.627 174.359 176.000 -0.024 0.000 1.048 38 Q CA -0.597 55.216 55.803 0.017 0.000 0.792 38 Q CB 1.769 30.600 28.738 0.155 0.000 1.280 38 Q HN 0.500 nan 8.270 nan 0.000 0.441 39 K N 3.315 123.717 120.400 0.004 0.000 2.208 39 K HA 0.543 4.864 4.320 0.000 0.000 0.247 39 K C -2.570 174.049 176.600 0.032 0.000 0.953 39 K CA -2.099 54.200 56.287 0.020 0.000 0.837 39 K CB 1.550 34.066 32.500 0.027 0.000 1.131 39 K HN 0.420 nan 8.250 nan 0.000 0.431 40 P HA -0.060 nan 4.420 nan 0.000 0.264 40 P C 0.500 177.816 177.300 0.027 0.000 1.183 40 P CA 0.906 64.028 63.100 0.037 0.000 0.763 40 P CB 0.379 32.103 31.700 0.041 0.000 0.807 41 G N 1.492 110.304 108.800 0.021 0.000 2.189 41 G HA2 -0.283 3.677 3.960 0.000 0.000 0.267 41 G HA3 -0.283 3.677 3.960 0.000 0.000 0.267 41 G C 0.062 174.967 174.900 0.008 0.000 0.975 41 G CA 0.277 45.385 45.100 0.012 0.000 0.644 41 G HN 0.555 nan 8.290 nan 0.000 0.537 42 K N -0.027 120.379 120.400 0.010 0.000 2.281 42 K HA 0.779 5.099 4.320 0.000 0.000 0.242 42 K C 0.487 177.085 176.600 -0.002 0.000 0.971 42 K CA -0.316 55.976 56.287 0.008 0.000 0.834 42 K CB 1.910 34.420 32.500 0.016 0.000 1.181 42 K HN 0.458 nan 8.250 nan 0.000 0.435 43 A N 2.168 124.983 122.820 -0.008 0.000 2.366 43 A HA 0.362 4.682 4.320 0.000 0.000 0.249 43 A C -2.269 175.309 177.584 -0.010 0.000 1.084 43 A CA -1.068 50.953 52.037 -0.027 0.000 0.794 43 A CB -0.499 18.485 19.000 -0.026 0.000 1.034 43 A HN 0.398 nan 8.150 nan 0.000 0.491 44 P HA 0.195 nan 4.420 nan 0.000 0.267 44 P C -0.630 176.727 177.300 0.094 0.000 1.200 44 P CA 0.066 63.181 63.100 0.025 0.000 0.772 44 P CB 0.417 32.052 31.700 -0.108 0.000 0.855 45 K N 2.543 123.043 120.400 0.166 0.000 2.397 45 K HA 0.425 4.745 4.320 0.000 0.000 0.253 45 K C -1.189 175.529 176.600 0.197 0.000 0.932 45 K CA -0.990 55.384 56.287 0.145 0.000 0.795 45 K CB 0.996 33.543 32.500 0.079 0.000 1.159 45 K HN 0.245 nan 8.250 nan 0.000 0.424 46 L N 5.773 127.062 121.223 0.110 0.000 2.360 46 L HA 0.193 4.533 4.340 0.000 0.000 0.276 46 L C 0.000 176.868 176.870 -0.004 0.000 1.121 46 L CA 0.385 55.191 54.840 -0.056 0.000 0.845 46 L CB 0.604 42.504 42.059 -0.266 0.000 1.143 46 L HN 0.880 nan 8.230 nan 0.000 0.452 47 L N 5.101 126.305 121.223 -0.032 0.000 2.435 47 L HA 0.323 4.663 4.340 0.000 0.000 0.195 47 L C -0.075 176.845 176.870 0.083 0.000 1.072 47 L CA 0.049 54.879 54.840 -0.017 0.000 0.833 47 L CB 0.097 42.089 42.059 -0.111 0.000 1.081 47 L HN 0.421 nan 8.230 nan 0.000 0.485 48 I N -0.092 120.533 120.570 0.092 0.000 2.569 48 I HA 0.287 4.457 4.170 0.000 0.000 0.290 48 I C -1.192 174.985 176.117 0.100 0.000 1.088 48 I CA -0.614 60.751 61.300 0.108 0.000 1.047 48 I CB 1.813 39.930 38.000 0.195 0.000 1.237 48 I HN 0.033 nan 8.210 nan 0.000 0.421 49 Y N 1.281 121.598 120.300 0.028 0.000 2.536 49 Y HA 0.770 5.320 4.550 0.000 0.000 0.347 49 Y C 0.727 176.628 175.900 0.002 0.000 1.000 49 Y CA -1.059 57.030 58.100 -0.019 0.000 1.051 49 Y CB 1.750 40.202 38.460 -0.012 0.000 1.259 49 Y HN 0.824 nan 8.280 nan 0.000 0.468 50 G N 0.840 109.667 108.800 0.046 0.000 2.176 50 G HA2 0.057 4.017 3.960 0.000 0.000 0.252 50 G HA3 0.057 4.017 3.960 0.000 0.000 0.252 50 G C 0.889 175.738 174.900 -0.084 0.000 1.024 50 G CA 1.143 46.208 45.100 -0.060 0.000 0.755 50 G HN 2.341 nan 8.290 nan 0.000 0.507 51 A N -2.471 120.333 122.820 -0.026 0.000 3.261 51 A HA -0.079 4.241 4.320 0.000 0.000 0.240 51 A C 2.301 179.959 177.584 0.123 0.000 0.644 51 A CA 3.170 55.274 52.037 0.112 0.000 1.228 51 A CB -1.781 17.345 19.000 0.209 0.000 1.281 51 A HN 2.492 nan 8.150 nan 0.000 0.685 52 S N -1.357 114.334 115.700 -0.014 0.000 2.817 52 S HA 0.267 4.737 4.470 0.000 0.000 0.262 52 S C -0.093 174.424 174.600 -0.138 0.000 1.051 52 S CA 0.342 58.517 58.200 -0.042 0.000 1.185 52 S CB -0.078 63.104 63.200 -0.029 0.000 1.152 52 S HN 0.617 nan 8.310 nan 0.000 0.653 53 N N 2.512 121.021 118.700 -0.318 0.000 2.455 53 N HA 0.289 5.029 4.740 0.000 0.000 0.280 53 N C -0.700 174.577 175.510 -0.388 0.000 1.055 53 N CA -0.289 52.477 53.050 -0.474 0.000 0.961 53 N CB 1.415 39.324 38.487 -0.963 0.000 1.121 53 N HN 0.322 nan 8.380 nan 0.000 0.476 54 R N 1.975 122.394 120.500 -0.135 0.000 2.316 54 R HA 0.046 4.386 4.340 0.000 0.000 0.314 54 R C -0.401 175.999 176.300 0.167 0.000 1.069 54 R CA -0.334 55.780 56.100 0.024 0.000 0.959 54 R CB 0.147 30.470 30.300 0.038 0.000 0.987 54 R HN 0.447 nan 8.270 nan 0.000 0.446 55 Y N 3.023 123.418 120.300 0.159 0.000 2.457 55 Y HA -0.030 4.520 4.550 0.001 0.000 0.341 55 Y C 0.561 176.540 175.900 0.131 0.000 1.240 55 Y CA 0.433 58.683 58.100 0.249 0.000 1.437 55 Y CB 0.739 39.314 38.460 0.193 0.000 1.328 55 Y HN 0.628 nan 8.280 nan 0.000 0.588 56 T N 3.483 117.579 114.554 -0.762 0.000 2.905 56 T HA 0.321 4.672 4.350 0.000 0.000 0.299 56 T C 1.112 175.590 174.700 -0.370 0.000 1.024 56 T CA 1.189 62.969 62.100 -0.533 0.000 1.151 56 T CB -0.664 67.882 68.868 -0.536 0.000 0.987 56 T HN 1.438 nan 8.240 nan 0.000 0.535 57 G N 3.069 111.779 108.800 -0.149 0.000 2.241 57 G HA2 -0.236 3.725 3.960 0.000 0.000 0.244 57 G HA3 -0.236 3.725 3.960 0.000 0.000 0.244 57 G C 0.210 175.110 174.900 0.000 0.000 0.998 57 G CA 0.008 45.074 45.100 -0.057 0.000 0.621 57 G HN 1.079 nan 8.290 nan 0.000 0.519 58 V N 3.533 123.454 119.914 0.011 0.000 2.508 58 V HA 0.382 4.502 4.120 0.000 0.000 0.281 58 V C -1.162 174.993 176.094 0.102 0.000 1.041 58 V CA -0.968 61.356 62.300 0.040 0.000 1.016 58 V CB 1.001 32.844 31.823 0.033 0.000 0.984 58 V HN 0.209 nan 8.190 nan 0.000 0.478 59 P HA 0.051 nan 4.420 nan 0.000 0.267 59 P C 0.916 178.348 177.300 0.219 0.000 1.200 59 P CA 0.035 63.256 63.100 0.202 0.000 0.772 59 P CB 0.460 32.315 31.700 0.259 0.000 0.855 60 S N 2.784 118.547 115.700 0.105 0.000 2.469 60 S HA -0.208 4.262 4.470 0.000 0.000 0.238 60 S C 1.528 176.135 174.600 0.012 0.000 0.998 60 S CA 0.673 58.907 58.200 0.057 0.000 0.957 60 S CB -0.764 62.447 63.200 0.018 0.000 0.764 60 S HN 0.567 nan 8.310 nan 0.000 0.514 61 R N 0.116 120.594 120.500 -0.036 0.000 2.193 61 R HA 0.066 4.406 4.340 0.000 0.000 0.229 61 R C -0.284 175.810 176.300 -0.343 0.000 1.110 61 R CA 0.508 56.481 56.100 -0.212 0.000 0.988 61 R CB -0.744 29.369 30.300 -0.312 0.000 0.871 61 R HN 0.413 nan 8.270 nan 0.000 0.458 62 F N 2.375 122.281 119.950 -0.072 0.000 2.438 62 F HA 0.223 4.750 4.527 0.000 0.000 0.356 62 F C 0.581 176.320 175.800 -0.102 0.000 1.099 62 F CA -0.082 57.859 58.000 -0.099 0.000 1.185 62 F CB 1.299 40.268 39.000 -0.053 0.000 1.115 62 F HN 0.116 nan 8.300 nan 0.000 0.526 63 S N 1.447 117.144 115.700 -0.005 0.000 2.618 63 S HA 0.960 5.431 4.470 0.000 0.000 0.277 63 S C -0.642 173.896 174.600 -0.104 0.000 1.138 63 S CA -0.796 57.380 58.200 -0.040 0.000 0.844 63 S CB 1.862 65.024 63.200 -0.064 0.000 1.127 63 S HN 0.905 nan 8.310 nan 0.000 0.474 64 G N 0.038 108.798 108.800 -0.066 0.000 2.660 64 G HA2 0.755 4.716 3.960 0.000 0.000 0.294 64 G HA3 0.755 4.716 3.960 0.000 0.000 0.294 64 G C -0.859 174.056 174.900 0.025 0.000 1.369 64 G CA -0.348 44.721 45.100 -0.051 0.000 0.912 64 G HN 1.581 nan 8.290 nan 0.000 0.479 65 S N -1.194 114.547 115.700 0.070 0.000 2.685 65 S HA 0.969 5.439 4.470 0.000 0.000 0.282 65 S C -0.064 174.602 174.600 0.111 0.000 1.159 65 S CA 0.026 58.264 58.200 0.063 0.000 0.833 65 S CB 1.741 64.936 63.200 -0.008 0.000 1.151 65 S HN 2.704 nan 8.310 nan 0.000 0.485 66 G N -0.072 108.722 108.800 -0.011 0.000 2.484 66 G HA2 0.462 4.422 3.960 0.000 0.000 0.685 66 G HA3 0.462 4.422 3.960 0.000 0.000 0.685 66 G C -0.624 174.093 174.900 -0.305 0.000 1.294 66 G CA -0.077 44.860 45.100 -0.271 0.000 0.879 66 G HN 2.300 nan 8.290 nan 0.000 0.646 67 S N -0.606 114.731 115.700 -0.606 0.000 2.587 67 S HA 0.991 5.462 4.470 0.000 0.000 0.269 67 S C 1.047 175.429 174.600 -0.363 0.000 1.154 67 S CA 0.685 58.721 58.200 -0.274 0.000 0.824 67 S CB 1.384 64.526 63.200 -0.096 0.000 1.118 67 S HN 3.074 nan 8.310 nan 0.000 0.462 68 G N 1.598 110.359 108.800 -0.064 0.000 2.950 68 G HA2 -0.346 3.614 3.960 0.000 0.000 0.299 68 G HA3 -0.346 3.614 3.960 0.000 0.000 0.299 68 G C 0.879 175.803 174.900 0.039 0.000 1.310 68 G CA 1.555 46.622 45.100 -0.054 0.000 0.994 68 G HN 2.248 nan 8.290 nan 0.000 0.575 69 T N -2.212 112.301 114.554 -0.069 0.000 3.003 69 T HA 0.418 4.768 4.350 0.000 0.000 0.261 69 T C 0.042 174.752 174.700 0.017 0.000 1.003 69 T CA 1.007 63.148 62.100 0.069 0.000 0.917 69 T CB 0.678 69.558 68.868 0.020 0.000 1.084 69 T HN 0.500 nan 8.240 nan 0.000 0.522 70 D N 0.927 121.092 120.400 -0.391 0.000 2.391 70 D HA 0.589 5.229 4.640 0.000 0.000 0.245 70 D C -1.342 174.518 176.300 -0.733 0.000 1.069 70 D CA -0.253 53.557 54.000 -0.316 0.000 0.831 70 D CB 1.729 42.404 40.800 -0.208 0.000 1.204 70 D HN 0.209 nan 8.370 nan 0.000 0.503 71 F N 0.125 120.141 119.950 0.109 0.000 2.601 71 F HA 0.411 4.939 4.527 0.000 0.000 0.309 71 F C 0.411 176.387 175.800 0.294 0.000 1.089 71 F CA -0.747 57.374 58.000 0.201 0.000 0.940 71 F CB 2.308 41.447 39.000 0.231 0.000 1.273 71 F HN 0.066 nan 8.300 nan 0.000 0.450 72 T N 0.129 114.914 114.554 0.385 0.000 2.906 72 T HA 0.760 5.111 4.350 0.000 0.000 0.295 72 T C -1.656 172.909 174.700 -0.226 0.000 1.061 72 T CA -0.785 61.390 62.100 0.126 0.000 1.000 72 T CB 2.004 70.864 68.868 -0.013 0.000 1.103 72 T HN 0.601 nan 8.240 nan 0.000 0.486 73 L N 1.483 122.224 121.223 -0.803 0.000 2.322 73 L HA 0.780 5.121 4.340 0.000 0.000 0.281 73 L C -0.621 175.914 176.870 -0.559 0.000 1.014 73 L CA 0.062 54.281 54.840 -1.036 0.000 0.815 73 L CB 2.040 42.999 42.059 -1.832 0.000 1.247 73 L HN 0.957 nan 8.230 nan 0.000 0.421 74 T N 6.138 120.458 114.554 -0.390 0.000 2.824 74 T HA 0.623 4.974 4.350 0.000 0.000 0.282 74 T C -0.433 174.061 174.700 -0.343 0.000 0.993 74 T CA -0.146 61.769 62.100 -0.309 0.000 0.967 74 T CB 1.008 69.746 68.868 -0.217 0.000 0.960 74 T HN 0.441 nan 8.240 nan 0.000 0.441 75 I N 2.628 122.959 120.570 -0.397 0.000 2.355 75 I HA 0.235 4.406 4.170 0.000 0.000 0.288 75 I C 1.522 177.425 176.117 -0.357 0.000 0.999 75 I CA -0.606 60.381 61.300 -0.522 0.000 1.163 75 I CB 1.805 39.407 38.000 -0.663 0.000 1.316 75 I HN 0.744 nan 8.210 nan 0.000 0.454 76 S N 2.773 118.286 115.700 -0.312 0.000 2.406 76 S HA -0.027 4.443 4.470 0.000 0.000 0.228 76 S C 0.882 175.374 174.600 -0.180 0.000 1.020 76 S CA 0.327 58.403 58.200 -0.207 0.000 0.965 76 S CB 0.099 63.199 63.200 -0.167 0.000 0.798 76 S HN 0.592 nan 8.310 nan 0.000 0.488 77 S N 0.461 116.035 115.700 -0.209 0.000 2.680 77 S HA 0.495 4.965 4.470 0.000 0.000 0.262 77 S C -1.131 173.351 174.600 -0.195 0.000 1.138 77 S CA -0.808 57.294 58.200 -0.162 0.000 1.072 77 S CB 0.750 63.881 63.200 -0.114 0.000 1.097 77 S HN 0.388 nan 8.310 nan 0.000 0.468 78 L N 5.082 126.190 121.223 -0.193 0.000 2.462 78 L HA 0.442 4.782 4.340 0.000 0.000 0.272 78 L C 0.025 176.795 176.870 -0.166 0.000 1.166 78 L CA 0.951 55.642 54.840 -0.248 0.000 0.880 78 L CB 0.624 42.524 42.059 -0.266 0.000 1.142 78 L HN 0.632 nan 8.230 nan 0.000 0.473 79 Q N 5.891 125.593 119.800 -0.164 0.000 2.241 79 Q HA 0.401 4.741 4.340 0.000 0.000 0.262 79 Q C -1.788 174.234 176.000 0.037 0.000 1.014 79 Q CA -2.024 53.757 55.803 -0.038 0.000 0.885 79 Q CB 0.893 29.625 28.738 -0.010 0.000 1.311 79 Q HN 0.376 nan 8.270 nan 0.000 0.461 80 P HA -0.167 nan 4.420 nan 0.000 0.218 80 P C 0.467 177.950 177.300 0.305 0.000 1.146 80 P CA 1.428 64.713 63.100 0.309 0.000 0.813 80 P CB 0.295 32.102 31.700 0.177 0.000 0.778 81 D N -1.487 119.020 120.400 0.179 0.000 2.349 81 D HA -0.089 4.551 4.640 0.000 0.000 0.224 81 D C 0.890 177.294 176.300 0.174 0.000 1.029 81 D CA 0.562 54.661 54.000 0.166 0.000 0.879 81 D CB -0.367 40.512 40.800 0.131 0.000 0.906 81 D HN -0.027 nan 8.370 nan 0.000 0.528 82 D N -0.726 119.737 120.400 0.104 0.000 2.360 82 D HA 0.015 4.655 4.640 0.000 0.000 0.210 82 D C -0.174 176.159 176.300 0.054 0.000 1.047 82 D CA 0.015 54.075 54.000 0.101 0.000 0.854 82 D CB -0.067 40.700 40.800 -0.055 0.000 0.936 82 D HN 0.235 nan 8.370 nan 0.000 0.514 83 F N 1.466 121.523 119.950 0.179 0.000 2.502 83 F HA 0.425 4.952 4.527 0.000 0.000 0.371 83 F C 0.965 176.836 175.800 0.119 0.000 1.083 83 F CA -0.173 57.924 58.000 0.161 0.000 1.174 83 F CB 0.529 39.590 39.000 0.103 0.000 1.096 83 F HN -0.155 nan 8.300 nan 0.000 0.545 84 A N 1.776 124.738 122.820 0.236 0.000 2.456 84 A HA 0.652 4.972 4.320 0.000 0.000 0.294 84 A C -0.956 176.597 177.584 -0.052 0.000 1.057 84 A CA -0.942 51.104 52.037 0.014 0.000 0.623 84 A CB 0.460 19.351 19.000 -0.182 0.000 1.338 84 A HN 0.383 nan 8.150 nan 0.000 0.464 85 T N 0.805 115.250 114.554 -0.183 0.000 2.867 85 T HA 0.650 5.000 4.350 0.000 0.000 0.282 85 T C -1.363 173.070 174.700 -0.443 0.000 1.000 85 T CA 0.370 62.351 62.100 -0.199 0.000 1.042 85 T CB 0.329 69.090 68.868 -0.179 0.000 0.973 85 T HN 0.359 nan 8.240 nan 0.000 0.465 86 Y N 1.186 121.422 120.300 -0.108 0.000 2.409 86 Y HA 0.570 5.120 4.550 0.000 0.000 0.343 86 Y C -0.704 175.172 175.900 -0.041 0.000 0.973 86 Y CA -1.000 57.137 58.100 0.061 0.000 1.064 86 Y CB 1.411 39.988 38.460 0.195 0.000 1.207 86 Y HN 0.567 nan 8.280 nan 0.000 0.452 87 Y N 1.407 122.008 120.300 0.501 0.000 2.462 87 Y HA 0.550 5.100 4.550 0.000 0.000 0.346 87 Y C 0.089 176.186 175.900 0.328 0.000 0.976 87 Y CA -1.439 56.891 58.100 0.384 0.000 1.044 87 Y CB 1.459 40.098 38.460 0.299 0.000 1.230 87 Y HN 0.788 nan 8.280 nan 0.000 0.455 88 c N 0.219 118.864 118.600 0.075 0.000 2.349 88 c HA 1.055 5.625 4.570 0.000 0.000 0.361 88 c C 0.461 174.471 174.090 -0.133 0.000 1.189 88 c CA -0.591 55.419 56.329 -0.531 0.000 2.155 88 c CB 0.794 42.530 42.510 -1.291 0.000 2.336 88 c HN 1.090 nan 8.230 nan 0.000 0.540 89 G N 1.595 110.196 108.800 -0.332 0.000 2.759 89 G HA2 0.598 4.558 3.960 0.000 0.000 0.297 89 G HA3 0.598 4.558 3.960 0.000 0.000 0.297 89 G C -1.580 172.987 174.900 -0.554 0.000 1.434 89 G CA -0.563 44.240 45.100 -0.495 0.000 0.980 89 G HN 1.099 nan 8.290 nan 0.000 0.531 90 Q N -0.661 118.788 119.800 -0.584 0.000 2.245 90 Q HA 0.674 5.015 4.340 0.000 0.000 0.256 90 Q C 0.059 175.601 176.000 -0.762 0.000 0.942 90 Q CA -0.571 54.916 55.803 -0.526 0.000 0.896 90 Q CB 2.002 30.523 28.738 -0.361 0.000 1.272 90 Q HN 0.596 nan 8.270 nan 0.000 0.442 91 S N 0.889 116.094 115.700 -0.825 0.000 2.843 91 S HA 0.121 4.592 4.470 0.000 0.000 0.249 91 S C 0.046 174.092 174.600 -0.922 0.000 1.047 91 S CA -0.494 56.754 58.200 -1.587 0.000 1.042 91 S CB -0.389 61.990 63.200 -1.367 0.000 0.936 91 S HN 0.679 nan 8.310 nan 0.000 0.531 92 Y N 2.466 122.383 120.300 -0.638 0.000 2.269 92 Y HA 0.361 4.912 4.550 0.000 0.000 0.294 92 Y C 0.532 176.209 175.900 -0.371 0.000 1.120 92 Y CA 0.802 58.606 58.100 -0.494 0.000 1.159 92 Y CB 0.144 38.481 38.460 -0.205 0.000 1.024 92 Y HN 0.392 nan 8.280 nan 0.000 0.532 93 N N -1.111 117.428 118.700 -0.269 0.000 2.277 93 N HA 0.132 4.872 4.740 0.000 0.000 0.286 93 N C -2.022 173.458 175.510 -0.049 0.000 1.140 93 N CA -0.582 52.344 53.050 -0.205 0.000 0.799 93 N CB 1.250 39.683 38.487 -0.090 0.000 1.596 93 N HN -0.089 nan 8.380 nan 0.000 0.473 94 Y N 1.395 121.765 120.300 0.116 0.000 2.346 94 Y HA 0.251 4.801 4.550 0.000 0.000 0.330 94 Y C -1.261 174.663 175.900 0.041 0.000 1.178 94 Y CA -0.958 57.187 58.100 0.075 0.000 1.331 94 Y CB 0.124 38.532 38.460 -0.086 0.000 1.253 94 Y HN 0.294 nan 8.280 nan 0.000 0.529 95 P HA 0.089 nan 4.420 nan 0.000 0.276 95 P C -0.814 176.630 177.300 0.240 0.000 1.230 95 P CA -0.269 62.958 63.100 0.212 0.000 0.776 95 P CB 0.490 32.266 31.700 0.128 0.000 0.888 96 F N 1.747 121.671 119.950 -0.043 0.000 2.602 96 F HA 0.158 4.685 4.527 0.000 0.000 0.367 96 F C 1.611 177.315 175.800 -0.160 0.000 1.126 96 F CA 0.068 57.946 58.000 -0.204 0.000 1.321 96 F CB -0.422 38.447 39.000 -0.219 0.000 1.094 96 F HN 0.311 nan 8.300 nan 0.000 0.594 97 T N 0.131 114.595 114.554 -0.149 0.000 2.901 97 T HA 0.823 5.173 4.350 0.000 0.000 0.293 97 T C -1.059 173.383 174.700 -0.430 0.000 1.084 97 T CA -0.840 61.196 62.100 -0.107 0.000 1.008 97 T CB 2.045 70.904 68.868 -0.015 0.000 1.170 97 T HN 0.140 nan 8.240 nan 0.000 0.509 98 F N -0.434 119.498 119.950 -0.031 0.000 2.588 98 F HA 0.700 5.227 4.527 0.000 0.000 0.314 98 F C 1.028 176.839 175.800 0.018 0.000 1.069 98 F CA -0.856 57.124 58.000 -0.033 0.000 0.931 98 F CB 1.781 40.726 39.000 -0.091 0.000 1.260 98 F HN 1.042 nan 8.300 nan 0.000 0.465 99 G N 0.541 109.480 108.800 0.233 0.000 2.664 99 G HA2 0.157 4.117 3.960 0.000 0.000 0.242 99 G HA3 0.157 4.117 3.960 0.000 0.000 0.242 99 G C 0.278 175.377 174.900 0.331 0.000 1.225 99 G CA -0.348 44.883 45.100 0.219 0.000 0.849 99 G HN 0.598 nan 8.290 nan 0.000 0.581 100 Q N -0.088 119.861 119.800 0.248 0.000 2.444 100 Q HA 0.182 4.522 4.340 0.000 0.000 0.206 100 Q C 1.242 177.402 176.000 0.268 0.000 0.948 100 Q CA 0.840 56.798 55.803 0.259 0.000 0.946 100 Q CB 0.223 29.058 28.738 0.160 0.000 1.027 100 Q HN 1.137 nan 8.270 nan 0.000 0.513 101 G N 0.474 109.380 108.800 0.175 0.000 2.712 101 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 101 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 101 G C -0.727 174.155 174.900 -0.029 0.000 1.181 101 G CA -0.617 44.373 45.100 -0.182 0.000 0.762 101 G HN 0.035 nan 8.290 nan 0.000 0.641 102 T N 1.827 116.373 114.554 -0.013 0.000 2.809 102 T HA 0.517 4.867 4.350 0.000 0.000 0.284 102 T C 0.221 174.986 174.700 0.107 0.000 0.992 102 T CA -0.554 61.600 62.100 0.090 0.000 0.957 102 T CB 1.515 70.480 68.868 0.162 0.000 0.942 102 T HN 0.697 nan 8.240 nan 0.000 0.439 103 K N 3.312 123.772 120.400 0.099 0.000 2.248 103 K HA 0.495 4.816 4.320 0.000 0.000 0.281 103 K C -0.763 175.954 176.600 0.196 0.000 1.054 103 K CA -0.494 55.873 56.287 0.134 0.000 0.903 103 K CB 0.553 33.119 32.500 0.111 0.000 1.077 103 K HN 0.318 nan 8.250 nan 0.000 0.474 104 V N 5.515 125.591 119.914 0.270 0.000 2.348 104 V HA 0.177 4.298 4.120 0.000 0.000 0.270 104 V C -0.318 176.033 176.094 0.428 0.000 1.037 104 V CA -0.511 61.968 62.300 0.298 0.000 0.872 104 V CB 0.748 32.725 31.823 0.258 0.000 1.002 104 V HN 0.900 nan 8.190 nan 0.000 0.464 105 E N 4.092 124.543 120.200 0.419 0.000 2.299 105 E HA 0.709 5.059 4.350 0.000 0.000 0.260 105 E C -1.110 175.679 176.600 0.314 0.000 0.944 105 E CA -0.984 55.648 56.400 0.387 0.000 0.815 105 E CB 1.744 31.644 29.700 0.334 0.000 1.252 105 E HN 0.210 nan 8.360 nan 0.000 0.418 106 V N 1.710 121.574 119.914 -0.082 0.000 2.455 106 V HA 0.174 4.294 4.120 0.000 0.000 0.273 106 V C 0.168 176.207 176.094 -0.090 0.000 1.045 106 V CA -0.633 61.481 62.300 -0.310 0.000 0.976 106 V CB 0.293 31.705 31.823 -0.686 0.000 0.993 106 V HN 0.637 nan 8.190 nan 0.000 0.475 107 K N 6.387 126.784 120.400 -0.004 0.000 2.326 107 K HA 0.463 4.783 4.320 0.000 0.000 0.275 107 K C 0.025 176.450 176.600 -0.292 0.000 1.018 107 K CA 0.034 56.290 56.287 -0.053 0.000 0.962 107 K CB 0.515 33.056 32.500 0.067 0.000 0.953 107 K HN 0.899 nan 8.250 nan 0.000 0.475 108 R N -0.073 120.094 120.500 -0.554 0.000 2.781 108 R HA 0.446 4.786 4.340 0.000 0.000 0.268 108 R C -0.993 175.145 176.300 -0.271 0.000 1.047 108 R CA -0.851 54.989 56.100 -0.433 0.000 0.925 108 R CB -0.138 29.844 30.300 -0.529 0.000 1.246 108 R HN 0.600 nan 8.270 nan 0.000 0.456 109 T N -0.698 113.787 114.554 -0.115 0.000 2.926 109 T HA 0.243 4.593 4.350 0.000 0.000 0.307 109 T C 0.668 175.458 174.700 0.149 0.000 1.059 109 T CA -0.766 61.350 62.100 0.026 0.000 1.122 109 T CB 0.830 69.713 68.868 0.025 0.000 0.972 109 T HN 0.332 nan 8.240 nan 0.000 0.545 110 V N 2.196 122.254 119.914 0.241 0.000 2.694 110 V HA 0.408 4.529 4.120 0.000 0.000 0.306 110 V C 0.764 177.020 176.094 0.271 0.000 1.054 110 V CA 0.373 62.874 62.300 0.335 0.000 1.161 110 V CB -0.184 31.773 31.823 0.223 0.000 0.916 110 V HN 1.261 nan 8.190 nan 0.000 0.490 111 A N 4.728 127.756 122.820 0.346 0.000 2.381 111 A HA 0.834 5.154 4.320 0.000 0.000 0.299 111 A C -0.080 177.634 177.584 0.216 0.000 1.049 111 A CA -0.175 52.004 52.037 0.237 0.000 0.715 111 A CB 1.364 20.483 19.000 0.197 0.000 1.222 111 A HN 1.309 nan 8.150 nan 0.000 0.428 112 A N 3.895 126.792 122.820 0.129 0.000 2.371 112 A HA 0.732 5.052 4.320 0.000 0.000 0.257 112 A C -2.277 175.291 177.584 -0.027 0.000 1.089 112 A CA -1.312 50.737 52.037 0.021 0.000 0.794 112 A CB -0.294 18.730 19.000 0.040 0.000 1.029 112 A HN 0.600 nan 8.150 nan 0.000 0.488 113 P HA 0.178 nan 4.420 nan 0.000 0.275 113 P C -0.464 176.811 177.300 -0.041 0.000 1.228 113 P CA -0.118 62.973 63.100 -0.015 0.000 0.786 113 P CB 0.830 32.429 31.700 -0.167 0.000 0.927 114 S N 0.984 116.690 115.700 0.010 0.000 2.523 114 S HA 0.303 4.773 4.470 0.000 0.000 0.275 114 S C 0.221 174.687 174.600 -0.223 0.000 1.281 114 S CA -0.478 57.647 58.200 -0.124 0.000 1.050 114 S CB 0.295 63.499 63.200 0.008 0.000 0.937 114 S HN 0.204 nan 8.310 nan 0.000 0.492 115 V N 4.318 123.937 119.914 -0.491 0.000 2.555 115 V HA 0.636 4.756 4.120 0.000 0.000 0.302 115 V C -0.938 174.733 176.094 -0.705 0.000 1.038 115 V CA -0.656 61.421 62.300 -0.372 0.000 0.887 115 V CB 1.001 32.675 31.823 -0.248 0.000 0.991 115 V HN 0.771 nan 8.190 nan 0.000 0.434 116 F N 3.822 123.735 119.950 -0.063 0.000 2.569 116 F HA 0.650 5.178 4.527 0.000 0.000 0.312 116 F C -0.303 175.343 175.800 -0.258 0.000 1.109 116 F CA -0.536 57.346 58.000 -0.197 0.000 0.919 116 F CB 1.907 40.758 39.000 -0.248 0.000 1.211 116 F HN 0.311 nan 8.300 nan 0.000 0.446 117 I N 2.752 123.223 120.570 -0.164 0.000 2.530 117 I HA 0.591 4.762 4.170 0.000 0.000 0.297 117 I C -1.689 174.258 176.117 -0.283 0.000 1.011 117 I CA -0.786 60.497 61.300 -0.029 0.000 1.107 117 I CB 1.482 39.613 38.000 0.217 0.000 1.285 117 I HN 0.469 nan 8.210 nan 0.000 0.436 118 F N 7.541 127.631 119.950 0.233 0.000 2.499 118 F HA 0.501 5.028 4.527 0.000 0.000 0.333 118 F C -2.178 173.585 175.800 -0.063 0.000 1.138 118 F CA -2.163 55.867 58.000 0.051 0.000 0.945 118 F CB 1.304 40.335 39.000 0.051 0.000 1.181 118 F HN 0.249 nan 8.300 nan 0.000 0.435 119 P HA 0.158 nan 4.420 nan 0.000 0.272 119 P C -2.594 174.573 177.300 -0.220 0.000 1.240 119 P CA -1.399 61.361 63.100 -0.565 0.000 0.791 119 P CB -0.098 30.979 31.700 -1.038 0.000 0.978 120 P HA 0.004 nan 4.420 nan 0.000 0.268 120 P C 0.113 177.295 177.300 -0.197 0.000 1.205 120 P CA 0.215 63.150 63.100 -0.274 0.000 0.771 120 P CB 0.166 31.561 31.700 -0.507 0.000 0.858 121 S N 1.439 117.056 115.700 -0.138 0.000 2.579 121 S HA 0.049 4.520 4.470 0.000 0.000 0.275 121 S C 0.852 175.402 174.600 -0.083 0.000 1.345 121 S CA -0.257 57.887 58.200 -0.094 0.000 1.031 121 S CB 0.340 63.495 63.200 -0.076 0.000 0.892 121 S HN 0.322 nan 8.310 nan 0.000 0.529 122 D N 0.998 121.368 120.400 -0.049 0.000 2.123 122 D HA -0.136 4.504 4.640 0.000 0.000 0.196 122 D C 1.783 178.064 176.300 -0.032 0.000 0.992 122 D CA 1.618 55.602 54.000 -0.027 0.000 0.833 122 D CB -0.398 40.396 40.800 -0.010 0.000 0.954 122 D HN 0.886 nan 8.370 nan 0.000 0.455 123 E N 0.530 120.708 120.200 -0.036 0.000 2.070 123 E HA -0.286 4.064 4.350 0.000 0.000 0.197 123 E C 1.995 178.569 176.600 -0.043 0.000 1.004 123 E CA 1.289 57.668 56.400 -0.035 0.000 0.805 123 E CB -0.027 29.652 29.700 -0.036 0.000 0.744 123 E HN 0.310 nan 8.360 nan 0.000 0.451 124 Q N 0.216 119.979 119.800 -0.061 0.000 2.119 124 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 124 Q C 2.446 178.405 176.000 -0.068 0.000 0.972 124 Q CA 1.059 56.820 55.803 -0.070 0.000 0.847 124 Q CB -0.048 28.632 28.738 -0.097 0.000 0.903 124 Q HN 0.385 nan 8.270 nan 0.000 0.433 125 L N 0.552 121.732 121.223 -0.072 0.000 2.127 125 L HA -0.202 4.138 4.340 0.000 0.000 0.211 125 L C 2.252 179.110 176.870 -0.020 0.000 1.089 125 L CA 1.300 56.109 54.840 -0.052 0.000 0.757 125 L CB -0.297 41.745 42.059 -0.028 0.000 0.899 125 L HN 0.175 nan 8.230 nan 0.000 0.434 126 K N -0.125 120.264 120.400 -0.018 0.000 2.360 126 K HA -0.139 4.181 4.320 0.000 0.000 0.201 126 K C 1.923 178.516 176.600 -0.012 0.000 1.046 126 K CA 1.544 57.825 56.287 -0.010 0.000 0.940 126 K CB -0.162 32.331 32.500 -0.011 0.000 0.748 126 K HN 0.390 nan 8.250 nan 0.000 0.465 127 S N -1.220 114.469 115.700 -0.020 0.000 2.556 127 S HA 0.206 4.677 4.470 0.000 0.000 0.216 127 S C 1.264 175.854 174.600 -0.016 0.000 0.970 127 S CA 0.113 58.302 58.200 -0.019 0.000 0.912 127 S CB 0.692 63.877 63.200 -0.025 0.000 0.790 127 S HN 0.397 nan 8.310 nan 0.000 0.504 128 G N -0.013 108.779 108.800 -0.013 0.000 2.175 128 G HA2 -0.178 3.782 3.960 0.000 0.000 0.244 128 G HA3 -0.178 3.782 3.960 0.000 0.000 0.244 128 G C 0.089 174.982 174.900 -0.010 0.000 0.982 128 G CA 0.118 45.216 45.100 -0.004 0.000 0.641 128 G HN 0.674 nan 8.290 nan 0.000 0.527 129 T N 0.121 114.655 114.554 -0.033 0.000 2.900 129 T HA 0.772 5.122 4.350 0.000 0.000 0.295 129 T C -0.265 174.371 174.700 -0.107 0.000 1.044 129 T CA 0.378 62.447 62.100 -0.052 0.000 0.995 129 T CB 2.003 70.842 68.868 -0.048 0.000 1.072 129 T HN 1.460 nan 8.240 nan 0.000 0.473 130 A N 1.807 124.538 122.820 -0.148 0.000 2.318 130 A HA 0.762 5.082 4.320 0.000 0.000 0.317 130 A C -0.310 177.131 177.584 -0.239 0.000 1.159 130 A CA -0.662 51.198 52.037 -0.295 0.000 0.799 130 A CB 0.992 19.674 19.000 -0.529 0.000 1.194 130 A HN 0.650 nan 8.150 nan 0.000 0.479 131 S N 1.192 116.753 115.700 -0.232 0.000 2.530 131 S HA 0.538 5.008 4.470 0.000 0.000 0.322 131 S C -0.410 174.092 174.600 -0.163 0.000 1.085 131 S CA -0.468 57.629 58.200 -0.173 0.000 1.096 131 S CB 1.267 64.400 63.200 -0.112 0.000 0.988 131 S HN 0.610 nan 8.310 nan 0.000 0.466 132 V N 3.826 123.638 119.914 -0.170 0.000 2.435 132 V HA 0.582 4.702 4.120 0.000 0.000 0.290 132 V C -0.192 175.964 176.094 0.103 0.000 1.030 132 V CA -0.680 61.601 62.300 -0.032 0.000 0.881 132 V CB 1.494 33.269 31.823 -0.080 0.000 0.983 132 V HN 0.624 nan 8.190 nan 0.000 0.445 133 V N 3.395 123.544 119.914 0.392 0.000 2.604 133 V HA 0.476 4.596 4.120 0.000 0.000 0.305 133 V C -0.404 176.127 176.094 0.728 0.000 1.043 133 V CA -0.496 62.111 62.300 0.511 0.000 0.888 133 V CB 1.979 33.989 31.823 0.311 0.000 0.995 133 V HN 1.025 nan 8.190 nan 0.000 0.429 134 c N 6.498 125.487 118.600 0.649 0.000 2.340 134 c HA 0.766 5.336 4.570 0.000 0.000 0.323 134 c C -0.656 173.622 174.090 0.314 0.000 1.260 134 c CA -0.603 55.942 56.329 0.360 0.000 1.464 134 c CB 0.359 42.836 42.510 -0.054 0.000 2.156 134 c HN 0.843 nan 8.230 nan 0.000 0.476 135 L N 6.822 128.262 121.223 0.362 0.000 2.307 135 L HA 0.779 5.119 4.340 0.000 0.000 0.284 135 L C -1.225 175.827 176.870 0.302 0.000 1.023 135 L CA -0.054 55.007 54.840 0.367 0.000 0.810 135 L CB 1.260 43.617 42.059 0.498 0.000 1.231 135 L HN 0.581 nan 8.230 nan 0.000 0.423 136 L N 5.218 126.600 121.223 0.264 0.000 2.295 136 L HA 0.499 4.839 4.340 0.000 0.000 0.281 136 L C -0.459 176.654 176.870 0.406 0.000 1.018 136 L CA -0.098 54.884 54.840 0.236 0.000 0.841 136 L CB 1.059 43.177 42.059 0.099 0.000 1.218 136 L HN 0.649 nan 8.230 nan 0.000 0.424 137 N N 2.549 121.466 118.700 0.363 0.000 2.408 137 N HA 0.386 5.126 4.740 0.000 0.000 0.280 137 N C -0.575 175.083 175.510 0.246 0.000 1.002 137 N CA -0.263 52.970 53.050 0.305 0.000 0.907 137 N CB 0.644 39.342 38.487 0.352 0.000 1.161 137 N HN 0.412 nan 8.380 nan 0.000 0.488 138 N N 1.566 120.328 118.700 0.105 0.000 2.681 138 N HA -0.215 4.525 4.740 0.000 0.000 0.259 138 N C -1.488 174.071 175.510 0.082 0.000 1.066 138 N CA 0.964 54.026 53.050 0.020 0.000 0.717 138 N CB -1.600 36.915 38.487 0.047 0.000 0.885 138 N HN 0.481 nan 8.380 nan 0.000 0.547 139 F N -1.625 118.358 119.950 0.055 0.000 2.575 139 F HA 0.848 5.375 4.527 0.001 0.000 0.330 139 F C -0.312 175.631 175.800 0.238 0.000 1.056 139 F CA -1.472 56.532 58.000 0.008 0.000 0.964 139 F CB 1.370 40.183 39.000 -0.312 0.000 1.258 139 F HN 0.052 nan 8.300 nan 0.000 0.484 140 Y N 2.241 122.795 120.300 0.424 0.000 2.442 140 Y HA 0.521 5.071 4.550 0.000 0.000 0.330 140 Y C -2.972 173.243 175.900 0.524 0.000 1.100 140 Y CA -2.256 56.105 58.100 0.435 0.000 1.034 140 Y CB 2.401 40.990 38.460 0.215 0.000 1.285 140 Y HN 0.529 nan 8.280 nan 0.000 0.440 141 P HA 0.234 nan 4.420 nan 0.000 0.302 141 P C 0.163 177.437 177.300 -0.043 0.000 1.307 141 P CA -0.126 62.429 63.100 -0.909 0.000 0.754 141 P CB 1.193 32.458 31.700 -0.725 0.000 1.298 142 R N -0.431 119.899 120.500 -0.285 0.000 2.152 142 R HA -0.076 4.264 4.340 0.000 0.000 0.232 142 R C 0.938 177.279 176.300 0.069 0.000 1.117 142 R CA 0.843 56.742 56.100 -0.334 0.000 0.981 142 R CB -0.170 29.644 30.300 -0.810 0.000 0.870 142 R HN 0.523 nan 8.270 nan 0.000 0.451 143 E N 0.343 120.526 120.200 -0.027 0.000 2.351 143 E HA 0.208 4.559 4.350 0.000 0.000 0.266 143 E C -1.491 175.100 176.600 -0.015 0.000 1.031 143 E CA -0.077 56.296 56.400 -0.044 0.000 0.911 143 E CB 0.825 30.460 29.700 -0.108 0.000 0.986 143 E HN 0.346 nan 8.360 nan 0.000 0.446 144 A N 4.836 127.637 122.820 -0.033 0.000 2.594 144 A HA 0.513 4.833 4.320 0.000 0.000 0.295 144 A C -1.388 176.139 177.584 -0.095 0.000 1.071 144 A CA -0.825 51.147 52.037 -0.109 0.000 0.685 144 A CB 1.767 20.526 19.000 -0.402 0.000 1.285 144 A HN 0.545 nan 8.150 nan 0.000 0.405 145 K N 1.482 121.815 120.400 -0.110 0.000 2.443 145 K HA 0.658 4.979 4.320 0.000 0.000 0.252 145 K C -1.814 174.715 176.600 -0.118 0.000 0.933 145 K CA -0.448 55.788 56.287 -0.086 0.000 0.792 145 K CB 2.044 34.503 32.500 -0.068 0.000 1.185 145 K HN 0.493 nan 8.250 nan 0.000 0.425 146 V N 4.287 124.134 119.914 -0.112 0.000 2.435 146 V HA 0.317 4.438 4.120 0.000 0.000 0.290 146 V C -0.596 175.399 176.094 -0.165 0.000 1.030 146 V CA -0.613 61.571 62.300 -0.193 0.000 0.881 146 V CB 1.528 33.224 31.823 -0.211 0.000 0.983 146 V HN 0.781 nan 8.190 nan 0.000 0.445 147 Q N 3.543 123.214 119.800 -0.214 0.000 2.327 147 Q HA 0.352 4.692 4.340 0.000 0.000 0.270 147 Q C -1.486 174.410 176.000 -0.173 0.000 1.022 147 Q CA -0.413 55.320 55.803 -0.116 0.000 0.773 147 Q CB 2.270 30.966 28.738 -0.070 0.000 1.251 147 Q HN 0.725 nan 8.270 nan 0.000 0.457 148 W N 2.931 124.235 121.300 0.007 0.000 2.287 148 W HA 0.302 4.962 4.660 0.000 0.000 0.313 148 W C 0.158 176.663 176.519 -0.024 0.000 1.267 148 W CA -0.242 57.110 57.345 0.013 0.000 1.201 148 W CB 0.891 30.378 29.460 0.044 0.000 1.196 148 W HN 0.209 nan 8.180 nan 0.000 0.536 149 K N 2.431 122.950 120.400 0.199 0.000 2.378 149 K HA 0.630 4.950 4.320 0.000 0.000 0.252 149 K C -1.375 175.200 176.600 -0.043 0.000 0.931 149 K CA -1.080 55.233 56.287 0.044 0.000 0.794 149 K CB 2.507 34.994 32.500 -0.022 0.000 1.181 149 K HN 0.108 nan 8.250 nan 0.000 0.425 150 V N 3.031 122.842 119.914 -0.171 0.000 2.376 150 V HA 0.108 4.228 4.120 0.000 0.000 0.287 150 V C -0.531 175.327 176.094 -0.393 0.000 1.015 150 V CA -0.704 61.345 62.300 -0.418 0.000 0.834 150 V CB 1.220 32.757 31.823 -0.478 0.000 1.001 150 V HN 0.864 nan 8.190 nan 0.000 0.428 151 D N 4.843 125.029 120.400 -0.356 0.000 2.686 151 D HA -0.202 4.439 4.640 0.000 0.000 0.235 151 D C 1.001 177.208 176.300 -0.156 0.000 1.160 151 D CA 1.215 55.085 54.000 -0.217 0.000 0.645 151 D CB -0.696 40.004 40.800 -0.166 0.000 1.039 151 D HN 0.843 nan 8.370 nan 0.000 0.423 152 N N -3.103 115.513 118.700 -0.139 0.000 2.955 152 N HA -0.232 4.508 4.740 0.000 0.000 0.230 152 N C 0.226 175.685 175.510 -0.085 0.000 0.891 152 N CA 1.439 54.433 53.050 -0.094 0.000 1.002 152 N CB -1.318 37.126 38.487 -0.071 0.000 1.063 152 N HN 0.610 nan 8.380 nan 0.000 0.601 153 A N 1.166 123.918 122.820 -0.114 0.000 2.354 153 A HA 0.429 4.750 4.320 0.000 0.000 0.281 153 A C 0.628 178.177 177.584 -0.058 0.000 1.174 153 A CA -0.346 51.636 52.037 -0.090 0.000 0.828 153 A CB 0.402 19.328 19.000 -0.123 0.000 1.099 153 A HN 0.293 nan 8.150 nan 0.000 0.516 154 L N 3.145 124.352 121.223 -0.026 0.000 2.462 154 L HA 0.127 4.468 4.340 0.000 0.000 0.272 154 L C -0.451 176.433 176.870 0.024 0.000 1.166 154 L CA 0.395 55.240 54.840 0.009 0.000 0.880 154 L CB 0.618 42.681 42.059 0.007 0.000 1.142 154 L HN 0.678 nan 8.230 nan 0.000 0.473 155 Q N 3.784 123.628 119.800 0.073 0.000 2.241 155 Q HA 0.378 4.718 4.340 0.000 0.000 0.254 155 Q C -0.728 175.329 176.000 0.094 0.000 0.917 155 Q CA -0.170 55.679 55.803 0.076 0.000 0.919 155 Q CB 1.922 30.725 28.738 0.109 0.000 1.237 155 Q HN 0.661 nan 8.270 nan 0.000 0.434 156 S N -0.319 115.418 115.700 0.061 0.000 2.548 156 S HA 0.607 5.077 4.470 0.000 0.000 0.276 156 S C 0.346 174.973 174.600 0.046 0.000 1.129 156 S CA 0.424 58.662 58.200 0.062 0.000 0.931 156 S CB 1.046 64.273 63.200 0.045 0.000 1.068 156 S HN 0.863 nan 8.310 nan 0.000 0.480 157 G N 3.680 112.510 108.800 0.050 0.000 2.195 157 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 157 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 157 G C 0.114 175.030 174.900 0.027 0.000 0.984 157 G CA 0.470 45.592 45.100 0.036 0.000 0.633 157 G HN 1.167 nan 8.290 nan 0.000 0.525 158 N N 0.187 118.900 118.700 0.021 0.000 2.351 158 N HA 0.389 5.129 4.740 0.000 0.000 0.254 158 N C 0.169 175.655 175.510 -0.039 0.000 1.241 158 N CA 0.590 53.634 53.050 -0.009 0.000 0.883 158 N CB 0.284 38.759 38.487 -0.019 0.000 1.202 158 N HN 0.921 nan 8.380 nan 0.000 0.512 159 S N -1.020 114.686 115.700 0.011 0.000 2.599 159 S HA 0.664 5.134 4.470 0.000 0.000 0.287 159 S C -0.888 173.760 174.600 0.079 0.000 1.105 159 S CA -0.707 57.515 58.200 0.036 0.000 0.899 159 S CB 2.474 65.770 63.200 0.160 0.000 1.100 159 S HN 0.144 nan 8.310 nan 0.000 0.482 160 Q N 0.319 120.177 119.800 0.097 0.000 2.416 160 Q HA 0.547 4.887 4.340 0.000 0.000 0.281 160 Q C -1.485 174.596 176.000 0.134 0.000 1.067 160 Q CA -0.726 55.135 55.803 0.097 0.000 0.809 160 Q CB 2.732 31.506 28.738 0.061 0.000 1.418 160 Q HN 0.907 nan 8.270 nan 0.000 0.411 161 E N -0.277 119.996 120.200 0.123 0.000 2.408 161 E HA 0.763 5.114 4.350 0.000 0.000 0.275 161 E C -1.323 175.341 176.600 0.107 0.000 0.935 161 E CA -0.837 55.644 56.400 0.136 0.000 0.775 161 E CB 2.114 31.902 29.700 0.148 0.000 1.277 161 E HN 0.533 nan 8.360 nan 0.000 0.455 162 S N 0.163 115.931 115.700 0.113 0.000 2.618 162 S HA 0.714 5.184 4.470 0.000 0.000 0.277 162 S C -1.125 173.548 174.600 0.121 0.000 1.138 162 S CA -0.737 57.523 58.200 0.100 0.000 0.844 162 S CB 1.681 64.929 63.200 0.080 0.000 1.127 162 S HN 0.434 nan 8.310 nan 0.000 0.474 163 V N 2.031 122.013 119.914 0.113 0.000 2.656 163 V HA 0.633 4.754 4.120 0.000 0.000 0.307 163 V C 0.520 176.689 176.094 0.125 0.000 1.051 163 V CA -0.502 61.879 62.300 0.135 0.000 0.893 163 V CB 1.851 33.749 31.823 0.125 0.000 0.999 163 V HN 1.186 nan 8.190 nan 0.000 0.426 164 T N 0.925 115.554 114.554 0.125 0.000 2.813 164 T HA 0.357 4.707 4.350 0.000 0.000 0.297 164 T C 0.023 174.814 174.700 0.151 0.000 1.036 164 T CA -0.669 61.489 62.100 0.098 0.000 1.044 164 T CB 0.776 69.671 68.868 0.044 0.000 0.993 164 T HN 0.581 nan 8.240 nan 0.000 0.535 165 E N 1.016 121.273 120.200 0.096 0.000 2.404 165 E HA 0.035 4.385 4.350 0.000 0.000 0.261 165 E C 0.349 176.926 176.600 -0.039 0.000 1.074 165 E CA -0.142 56.317 56.400 0.098 0.000 0.917 165 E CB 0.437 30.173 29.700 0.059 0.000 0.965 165 E HN 0.741 nan 8.360 nan 0.000 0.433 166 Q N 1.428 121.142 119.800 -0.142 0.000 2.310 166 Q HA -0.130 4.210 4.340 0.000 0.000 0.315 166 Q C -0.544 175.268 176.000 -0.313 0.000 1.081 166 Q CA 0.421 55.894 55.803 -0.550 0.000 0.981 166 Q CB 0.377 28.815 28.738 -0.501 0.000 1.184 166 Q HN 0.350 nan 8.270 nan 0.000 0.389 167 D N 0.978 121.176 120.400 -0.337 0.000 2.389 167 D HA -0.001 4.639 4.640 0.000 0.000 0.247 167 D C 0.822 177.013 176.300 -0.181 0.000 1.128 167 D CA 0.425 54.302 54.000 -0.205 0.000 0.884 167 D CB 0.897 41.587 40.800 -0.185 0.000 1.194 167 D HN 0.578 nan 8.370 nan 0.000 0.441 168 S N 3.627 119.253 115.700 -0.124 0.000 2.453 168 S HA -0.181 4.289 4.470 0.000 0.000 0.231 168 S C 1.662 176.200 174.600 -0.103 0.000 1.005 168 S CA 0.570 58.706 58.200 -0.107 0.000 0.949 168 S CB -0.206 62.957 63.200 -0.062 0.000 0.774 168 S HN 0.646 nan 8.310 nan 0.000 0.510 169 K N 2.303 122.645 120.400 -0.096 0.000 2.121 169 K HA -0.038 4.282 4.320 0.000 0.000 0.203 169 K C 0.989 177.529 176.600 -0.100 0.000 1.041 169 K CA 1.611 57.849 56.287 -0.082 0.000 0.969 169 K CB -0.484 31.980 32.500 -0.060 0.000 0.799 169 K HN 0.492 nan 8.250 nan 0.000 0.456 170 D N -0.515 119.816 120.400 -0.115 0.000 2.433 170 D HA 0.105 4.746 4.640 0.000 0.000 0.211 170 D C -0.311 175.885 176.300 -0.172 0.000 1.114 170 D CA 0.094 54.022 54.000 -0.120 0.000 0.837 170 D CB 0.658 41.407 40.800 -0.084 0.000 0.984 170 D HN 0.186 nan 8.370 nan 0.000 0.505 171 S N -0.870 114.698 115.700 -0.220 0.000 3.561 171 S HA -0.184 4.287 4.470 0.000 0.000 0.318 171 S C 0.544 174.958 174.600 -0.310 0.000 1.181 171 S CA 1.025 59.045 58.200 -0.299 0.000 0.916 171 S CB -2.734 60.269 63.200 -0.329 0.000 0.966 171 S HN 0.845 nan 8.310 nan 0.000 0.550 172 T N -1.436 112.949 114.554 -0.281 0.000 2.923 172 T HA 0.761 5.111 4.350 0.000 0.000 0.281 172 T C -0.366 174.013 174.700 -0.535 0.000 0.995 172 T CA -0.637 61.313 62.100 -0.250 0.000 0.985 172 T CB 1.042 69.835 68.868 -0.125 0.000 1.114 172 T HN 0.161 nan 8.240 nan 0.000 0.548 173 Y N -0.621 119.445 120.300 -0.392 0.000 2.509 173 Y HA 0.656 5.206 4.550 0.000 0.000 0.341 173 Y C 0.470 175.877 175.900 -0.822 0.000 1.038 173 Y CA -0.818 56.939 58.100 -0.571 0.000 1.089 173 Y CB 2.588 40.644 38.460 -0.673 0.000 1.241 173 Y HN 0.757 nan 8.280 nan 0.000 0.468 174 S N 2.180 117.734 115.700 -0.243 0.000 2.568 174 S HA 0.720 5.191 4.470 0.000 0.000 0.293 174 S C -1.664 173.049 174.600 0.189 0.000 1.089 174 S CA -0.793 57.395 58.200 -0.020 0.000 0.945 174 S CB 1.811 65.043 63.200 0.052 0.000 1.077 174 S HN 0.580 nan 8.310 nan 0.000 0.485 175 L N 1.609 123.054 121.223 0.371 0.000 2.422 175 L HA 0.799 5.139 4.340 0.000 0.000 0.264 175 L C -0.883 176.133 176.870 0.244 0.000 0.984 175 L CA -0.165 54.862 54.840 0.313 0.000 0.819 175 L CB 2.077 44.369 42.059 0.388 0.000 1.330 175 L HN 0.670 nan 8.230 nan 0.000 0.410 176 S N 2.446 118.265 115.700 0.197 0.000 2.502 176 S HA 0.682 5.153 4.470 0.000 0.000 0.304 176 S C -1.108 173.616 174.600 0.206 0.000 1.097 176 S CA -0.382 57.937 58.200 0.198 0.000 1.045 176 S CB 1.658 64.950 63.200 0.153 0.000 1.019 176 S HN 0.689 nan 8.310 nan 0.000 0.481 177 S N 2.957 118.819 115.700 0.270 0.000 2.521 177 S HA 0.719 5.189 4.470 0.000 0.000 0.295 177 S C -1.058 173.812 174.600 0.450 0.000 1.098 177 S CA -0.386 58.023 58.200 0.349 0.000 0.999 177 S CB 1.429 64.868 63.200 0.399 0.000 1.034 177 S HN 0.726 nan 8.310 nan 0.000 0.483 178 T N 4.831 119.562 114.554 0.295 0.000 2.809 178 T HA 0.438 4.789 4.350 0.000 0.000 0.284 178 T C -0.874 173.770 174.700 -0.094 0.000 0.992 178 T CA -0.384 61.787 62.100 0.119 0.000 0.957 178 T CB 0.991 69.888 68.868 0.048 0.000 0.942 178 T HN 0.547 nan 8.240 nan 0.000 0.439 179 L N 4.056 124.976 121.223 -0.505 0.000 2.276 179 L HA 0.614 4.954 4.340 0.000 0.000 0.286 179 L C -0.261 176.388 176.870 -0.369 0.000 1.061 179 L CA 0.329 54.747 54.840 -0.704 0.000 0.807 179 L CB 1.022 42.168 42.059 -1.522 0.000 1.177 179 L HN 0.572 nan 8.230 nan 0.000 0.429 180 T N 6.548 120.973 114.554 -0.214 0.000 2.812 180 T HA 0.630 4.981 4.350 0.000 0.000 0.282 180 T C -0.485 174.170 174.700 -0.076 0.000 0.990 180 T CA -0.398 61.625 62.100 -0.128 0.000 0.960 180 T CB 0.853 69.672 68.868 -0.082 0.000 0.948 180 T HN 0.435 nan 8.240 nan 0.000 0.438 181 L N 1.982 123.178 121.223 -0.046 0.000 2.350 181 L HA 0.612 4.952 4.340 0.000 0.000 0.260 181 L C 0.715 177.601 176.870 0.027 0.000 1.015 181 L CA -1.220 53.638 54.840 0.029 0.000 0.821 181 L CB 2.353 44.487 42.059 0.126 0.000 1.370 181 L HN 0.730 nan 8.230 nan 0.000 0.416 182 S N -0.012 115.721 115.700 0.054 0.000 2.584 182 S HA 0.058 4.528 4.470 0.000 0.000 0.270 182 S C 0.866 175.518 174.600 0.085 0.000 1.346 182 S CA -0.288 57.941 58.200 0.049 0.000 1.018 182 S CB 1.211 64.440 63.200 0.048 0.000 0.899 182 S HN 0.797 nan 8.310 nan 0.000 0.542 183 K N 1.223 121.661 120.400 0.065 0.000 2.057 183 K HA -0.142 4.178 4.320 0.000 0.000 0.207 183 K C 2.171 178.853 176.600 0.136 0.000 1.049 183 K CA 1.365 57.717 56.287 0.109 0.000 0.931 183 K CB -0.923 31.614 32.500 0.063 0.000 0.714 183 K HN 0.782 nan 8.250 nan 0.000 0.440 184 A N 1.770 124.640 122.820 0.084 0.000 1.883 184 A HA -0.206 4.114 4.320 0.000 0.000 0.217 184 A C 1.683 179.305 177.584 0.064 0.000 1.186 184 A CA 2.107 54.180 52.037 0.059 0.000 0.624 184 A CB -0.629 18.392 19.000 0.036 0.000 0.822 184 A HN 0.437 nan 8.150 nan 0.000 0.444 185 D N -1.826 118.636 120.400 0.103 0.000 2.117 185 D HA -0.135 4.505 4.640 0.000 0.000 0.198 185 D C 1.682 178.118 176.300 0.226 0.000 0.982 185 D CA 1.432 55.516 54.000 0.139 0.000 0.828 185 D CB -0.549 40.365 40.800 0.190 0.000 0.967 185 D HN 0.561 nan 8.370 nan 0.000 0.464 186 Y N 1.875 122.262 120.300 0.145 0.000 2.151 186 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 186 Y C 1.796 177.808 175.900 0.185 0.000 1.166 186 Y CA 1.701 59.918 58.100 0.196 0.000 1.163 186 Y CB -0.115 38.371 38.460 0.044 0.000 0.974 186 Y HN 0.018 nan 8.280 nan 0.000 0.511 187 E N -0.536 119.668 120.200 0.007 0.000 2.427 187 E HA -0.094 4.256 4.350 0.000 0.000 0.196 187 E C 1.721 178.240 176.600 -0.135 0.000 1.028 187 E CA 0.323 56.666 56.400 -0.095 0.000 0.864 187 E CB 0.023 29.727 29.700 0.007 0.000 0.813 187 E HN 0.484 nan 8.360 nan 0.000 0.514 188 K N 0.043 120.316 120.400 -0.213 0.000 2.418 188 K HA 0.021 4.341 4.320 0.000 0.000 0.195 188 K C 0.375 176.610 176.600 -0.609 0.000 1.035 188 K CA 0.514 56.552 56.287 -0.415 0.000 1.003 188 K CB 0.276 32.463 32.500 -0.521 0.000 0.793 188 K HN 0.124 nan 8.250 nan 0.000 0.494 189 H N -0.902 118.152 119.070 -0.026 0.000 2.771 189 H HA 0.185 4.741 4.556 0.000 0.000 0.367 189 H C 0.408 175.695 175.328 -0.068 0.000 1.172 189 H CA -0.525 55.469 56.048 -0.088 0.000 1.186 189 H CB 2.107 31.753 29.762 -0.194 0.000 1.790 189 H HN -0.182 nan 8.280 nan 0.000 0.556 190 K N 0.762 121.161 120.400 -0.001 0.000 2.273 190 K HA 0.162 4.482 4.320 0.000 0.000 0.206 190 K C -0.270 176.307 176.600 -0.037 0.000 1.072 190 K CA 0.414 56.705 56.287 0.008 0.000 0.953 190 K CB 0.625 33.120 32.500 -0.008 0.000 1.043 190 K HN 0.205 nan 8.250 nan 0.000 0.477 191 V N 3.063 122.847 119.914 -0.215 0.000 2.364 191 V HA 0.250 4.370 4.120 0.000 0.000 0.272 191 V C -1.174 174.606 176.094 -0.524 0.000 1.036 191 V CA -0.624 61.526 62.300 -0.251 0.000 0.880 191 V CB 0.468 32.191 31.823 -0.168 0.000 0.991 191 V HN 0.139 nan 8.190 nan 0.000 0.460 192 Y N 3.169 123.211 120.300 -0.431 0.000 2.331 192 Y HA 0.716 5.267 4.550 0.000 0.000 0.338 192 Y C 0.420 176.180 175.900 -0.234 0.000 0.976 192 Y CA -0.430 57.441 58.100 -0.382 0.000 1.137 192 Y CB 1.819 39.850 38.460 -0.715 0.000 1.172 192 Y HN 0.699 nan 8.280 nan 0.000 0.478 193 A N 2.265 125.131 122.820 0.077 0.000 2.393 193 A HA 0.608 4.928 4.320 0.000 0.000 0.306 193 A C -1.392 176.199 177.584 0.011 0.000 1.050 193 A CA -0.722 51.334 52.037 0.032 0.000 0.724 193 A CB 0.922 19.895 19.000 -0.045 0.000 1.248 193 A HN 0.850 nan 8.150 nan 0.000 0.424 194 c N 2.435 120.927 118.600 -0.180 0.000 2.264 194 c HA 0.680 5.251 4.570 0.000 0.000 0.324 194 c C -0.046 173.850 174.090 -0.323 0.000 1.267 194 c CA -0.314 55.699 56.329 -0.527 0.000 1.618 194 c CB -0.522 41.597 42.510 -0.651 0.000 2.278 194 c HN 0.900 nan 8.230 nan 0.000 0.499 195 E N 4.717 124.736 120.200 -0.301 0.000 2.113 195 E HA 0.578 4.928 4.350 0.000 0.000 0.273 195 E C -1.263 175.213 176.600 -0.207 0.000 0.924 195 E CA -0.369 55.910 56.400 -0.201 0.000 0.764 195 E CB 1.315 30.932 29.700 -0.139 0.000 1.104 195 E HN 0.637 nan 8.360 nan 0.000 0.406 196 V N 4.182 123.987 119.914 -0.182 0.000 2.398 196 V HA 0.345 4.465 4.120 0.000 0.000 0.286 196 V C -0.098 175.919 176.094 -0.128 0.000 1.026 196 V CA -0.539 61.655 62.300 -0.176 0.000 0.868 196 V CB 1.865 33.570 31.823 -0.197 0.000 0.982 196 V HN 0.734 nan 8.190 nan 0.000 0.443 197 T N 4.226 118.712 114.554 -0.113 0.000 2.807 197 T HA 0.642 4.992 4.350 0.000 0.000 0.279 197 T C -1.031 173.642 174.700 -0.046 0.000 0.993 197 T CA -0.360 61.695 62.100 -0.075 0.000 0.970 197 T CB 0.833 69.656 68.868 -0.075 0.000 0.950 197 T HN 0.881 nan 8.240 nan 0.000 0.441 198 H N 0.919 119.900 119.070 -0.148 0.000 3.079 198 H HA 0.250 4.806 4.556 0.000 0.000 0.356 198 H C 0.922 176.198 175.328 -0.087 0.000 1.221 198 H CA -0.679 55.277 56.048 -0.154 0.000 1.185 198 H CB 1.528 31.159 29.762 -0.219 0.000 1.882 198 H HN 0.540 nan 8.280 nan 0.000 0.543 199 Q N 2.029 121.532 119.800 -0.494 0.000 2.291 199 Q HA -0.018 4.322 4.340 0.000 0.000 0.205 199 Q C 1.229 177.190 176.000 -0.066 0.000 0.970 199 Q CA 1.419 57.074 55.803 -0.247 0.000 0.876 199 Q CB 0.065 28.643 28.738 -0.265 0.000 0.935 199 Q HN 0.735 nan 8.270 nan 0.000 0.455 200 G N 1.357 110.223 108.800 0.111 0.000 2.534 200 G HA2 0.067 4.028 3.960 0.000 0.000 0.217 200 G HA3 0.067 4.028 3.960 0.000 0.000 0.217 200 G C 0.487 175.466 174.900 0.131 0.000 1.128 200 G CA -0.078 45.155 45.100 0.221 0.000 0.784 200 G HN 0.187 nan 8.290 nan 0.000 0.542 201 L N 1.571 122.855 121.223 0.102 0.000 2.275 201 L HA 0.215 4.556 4.340 0.000 0.000 0.288 201 L C 1.742 178.617 176.870 0.009 0.000 1.046 201 L CA -0.527 54.335 54.840 0.037 0.000 0.805 201 L CB 1.925 43.992 42.059 0.014 0.000 1.193 201 L HN 0.166 nan 8.230 nan 0.000 0.426 202 S N 0.772 116.473 115.700 0.002 0.000 2.382 202 S HA -0.074 4.397 4.470 0.000 0.000 0.228 202 S C 0.765 175.355 174.600 -0.016 0.000 1.027 202 S CA 0.696 58.892 58.200 -0.006 0.000 0.991 202 S CB -0.225 62.971 63.200 -0.005 0.000 0.823 202 S HN 0.723 nan 8.310 nan 0.000 0.469 203 S N 0.253 115.941 115.700 -0.021 0.000 2.618 203 S HA 0.700 5.170 4.470 0.000 0.000 0.277 203 S C -3.505 171.072 174.600 -0.038 0.000 1.138 203 S CA -1.813 56.370 58.200 -0.029 0.000 0.844 203 S CB 0.848 64.031 63.200 -0.028 0.000 1.127 203 S HN 0.022 nan 8.310 nan 0.000 0.474 204 P HA 0.246 nan 4.420 nan 0.000 0.265 204 P C -0.982 176.276 177.300 -0.070 0.000 1.193 204 P CA -0.315 62.747 63.100 -0.062 0.000 0.765 204 P CB 0.305 31.966 31.700 -0.066 0.000 0.823 205 V N 4.067 123.929 119.914 -0.087 0.000 2.407 205 V HA 0.246 4.366 4.120 0.000 0.000 0.278 205 V C 0.390 176.414 176.094 -0.116 0.000 1.037 205 V CA 0.130 62.370 62.300 -0.099 0.000 0.900 205 V CB 1.259 33.012 31.823 -0.116 0.000 0.983 205 V HN 0.540 nan 8.190 nan 0.000 0.459 206 T N 6.007 120.499 114.554 -0.102 0.000 2.779 206 T HA 0.467 4.817 4.350 0.000 0.000 0.280 206 T C -0.367 174.276 174.700 -0.096 0.000 0.987 206 T CA -0.818 61.219 62.100 -0.106 0.000 0.966 206 T CB 1.036 69.854 68.868 -0.084 0.000 0.933 206 T HN 0.407 nan 8.240 nan 0.000 0.442 207 K N 2.508 122.847 120.400 -0.101 0.000 2.221 207 K HA 0.739 5.060 4.320 0.000 0.000 0.258 207 K C -0.201 176.398 176.600 -0.003 0.000 0.944 207 K CA -0.683 55.568 56.287 -0.059 0.000 0.823 207 K CB 1.931 34.383 32.500 -0.081 0.000 1.113 207 K HN 0.797 nan 8.250 nan 0.000 0.431 208 S N 1.026 116.753 115.700 0.045 0.000 2.607 208 S HA 0.828 5.298 4.470 0.000 0.000 0.273 208 S C -0.834 173.878 174.600 0.187 0.000 1.148 208 S CA -0.950 57.287 58.200 0.062 0.000 0.833 208 S CB 1.172 64.361 63.200 -0.017 0.000 1.130 208 S HN 0.484 nan 8.310 nan 0.000 0.470 209 F N -0.891 119.150 119.950 0.151 0.000 2.626 209 F HA 0.734 5.261 4.527 0.000 0.000 0.311 209 F C -1.291 174.619 175.800 0.183 0.000 1.088 209 F CA -1.119 56.966 58.000 0.143 0.000 0.949 209 F CB 1.120 40.206 39.000 0.143 0.000 1.322 209 F HN 0.484 nan 8.300 nan 0.000 0.461 210 N N 2.174 121.056 118.700 0.302 0.000 2.425 210 N HA 0.242 4.982 4.740 0.000 0.000 0.268 210 N C -0.730 175.013 175.510 0.389 0.000 0.991 210 N CA -0.634 52.549 53.050 0.222 0.000 0.931 210 N CB 1.967 40.531 38.487 0.127 0.000 1.130 210 N HN 0.742 nan 8.380 nan 0.000 0.493 211 R N 0.923 121.652 120.500 0.381 0.000 2.583 211 R HA 0.129 4.469 4.340 0.000 0.000 0.274 211 R C 0.919 177.322 176.300 0.170 0.000 0.998 211 R CA 1.504 57.787 56.100 0.306 0.000 1.081 211 R CB -0.066 30.259 30.300 0.042 0.000 0.940 211 R HN 0.854 nan 8.270 nan 0.000 0.413 212 G N 2.173 111.064 108.800 0.151 0.000 2.391 212 G HA2 -0.221 3.739 3.960 0.000 0.000 0.204 212 G HA3 -0.221 3.739 3.960 0.000 0.000 0.204 212 G C 0.425 175.378 174.900 0.088 0.000 1.012 212 G CA 0.334 45.492 45.100 0.096 0.000 0.651 212 G HN 0.710 nan 8.290 nan 0.000 0.494 213 E N -2.818 117.449 120.200 0.111 0.000 2.477 213 E HA 0.035 4.385 4.350 0.000 0.000 0.228 213 E C -0.220 176.440 176.600 0.100 0.000 0.900 213 E CA 0.362 56.815 56.400 0.089 0.000 2.377 213 E CB -0.642 29.093 29.700 0.058 0.000 2.818 213 E HN 0.833 nan 8.360 nan 0.000 0.946 214 C N 0.000 119.348 119.300 0.081 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.061 59.018 0.071 0.000 1.963 214 C CB 0.000 27.775 27.740 0.058 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568