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 2pw1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.552 177.584 -0.053 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 L N 0.992 122.184 121.223 -0.051 0.000 2.367 2 L HA 0.393 4.734 4.340 0.002 0.000 0.275 2 L C -0.031 176.846 176.870 0.012 0.000 1.129 2 L CA 0.004 54.821 54.840 -0.038 0.000 0.839 2 L CB 0.769 42.828 42.059 -0.001 0.000 1.133 2 L HN 0.591 nan 8.230 nan 0.000 0.453 3 Q N 4.698 124.509 119.800 0.018 0.000 2.303 3 Q HA 0.342 4.684 4.340 0.002 0.000 0.257 3 Q C -1.386 174.645 176.000 0.052 0.000 0.941 3 Q CA -0.625 55.200 55.803 0.037 0.000 0.931 3 Q CB 1.859 30.615 28.738 0.031 0.000 1.215 3 Q HN 0.475 nan 8.270 nan 0.000 0.437 4 L N 3.266 124.524 121.223 0.058 0.000 2.353 4 L HA 0.335 4.677 4.340 0.002 0.000 0.270 4 L C -0.733 176.184 176.870 0.077 0.000 1.003 4 L CA 0.023 54.898 54.840 0.059 0.000 0.862 4 L CB 1.742 43.819 42.059 0.030 0.000 1.221 4 L HN 0.401 nan 8.230 nan 0.000 0.430 5 T N 3.491 118.095 114.554 0.084 0.000 2.767 5 T HA 0.470 4.821 4.350 0.002 0.000 0.284 5 T C -0.202 174.565 174.700 0.112 0.000 0.973 5 T CA -0.466 61.689 62.100 0.091 0.000 0.996 5 T CB 1.110 70.025 68.868 0.079 0.000 0.927 5 T HN 0.454 nan 8.240 nan 0.000 0.456 6 Q N 1.592 121.465 119.800 0.120 0.000 2.245 6 Q HA 0.645 4.987 4.340 0.002 0.000 0.256 6 Q C -0.686 175.392 176.000 0.131 0.000 0.942 6 Q CA -0.664 55.231 55.803 0.154 0.000 0.896 6 Q CB 1.621 30.461 28.738 0.170 0.000 1.272 6 Q HN 0.564 nan 8.270 nan 0.000 0.442 7 S N 2.674 118.462 115.700 0.146 0.000 2.575 7 S HA 0.527 4.998 4.470 0.002 0.000 0.278 7 S C -2.491 172.164 174.600 0.092 0.000 1.139 7 S CA -0.984 57.277 58.200 0.102 0.000 0.954 7 S CB 1.882 65.134 63.200 0.086 0.000 1.054 7 S HN 0.464 nan 8.310 nan 0.000 0.483 8 P HA 0.425 nan 4.420 nan 0.000 0.297 8 P C 0.189 177.527 177.300 0.063 0.000 1.307 8 P CA -0.540 62.594 63.100 0.056 0.000 0.773 8 P CB 0.824 32.548 31.700 0.040 0.000 1.265 9 S N -1.504 114.225 115.700 0.049 0.000 2.406 9 S HA 0.031 4.503 4.470 0.002 0.000 0.224 9 S C 1.118 175.743 174.600 0.042 0.000 1.030 9 S CA 0.744 58.971 58.200 0.045 0.000 0.958 9 S CB -0.204 63.016 63.200 0.033 0.000 0.811 9 S HN 0.581 nan 8.310 nan 0.000 0.489 10 S N -0.112 115.612 115.700 0.040 0.000 2.541 10 S HA 0.723 5.194 4.470 0.002 0.000 0.280 10 S C -1.542 173.094 174.600 0.061 0.000 1.112 10 S CA -0.735 57.494 58.200 0.048 0.000 0.925 10 S CB 1.309 64.518 63.200 0.015 0.000 1.067 10 S HN 0.308 nan 8.310 nan 0.000 0.479 11 L N 3.091 124.371 121.223 0.095 0.000 2.438 11 L HA 0.628 4.969 4.340 0.002 0.000 0.270 11 L C -0.584 176.382 176.870 0.160 0.000 0.972 11 L CA -0.271 54.629 54.840 0.100 0.000 0.831 11 L CB 2.080 44.182 42.059 0.071 0.000 1.273 11 L HN 0.656 nan 8.230 nan 0.000 0.405 12 S N 3.050 118.847 115.700 0.162 0.000 2.475 12 S HA 0.890 5.361 4.470 0.002 0.000 0.281 12 S C -0.281 174.442 174.600 0.205 0.000 1.198 12 S CA 0.026 58.367 58.200 0.234 0.000 1.063 12 S CB 1.096 64.445 63.200 0.249 0.000 0.972 12 S HN 0.784 nan 8.310 nan 0.000 0.486 13 A N 3.309 126.291 122.820 0.271 0.000 2.581 13 A HA 0.838 5.159 4.320 0.002 0.000 0.290 13 A C -1.014 176.773 177.584 0.338 0.000 1.119 13 A CA -0.792 51.387 52.037 0.237 0.000 0.670 13 A CB 1.216 20.309 19.000 0.155 0.000 1.280 13 A HN 0.693 nan 8.150 nan 0.000 0.425 14 S N -0.860 114.984 115.700 0.240 0.000 2.634 14 S HA 0.623 5.094 4.470 0.002 0.000 0.296 14 S C -0.527 174.199 174.600 0.210 0.000 1.104 14 S CA -0.713 57.646 58.200 0.266 0.000 0.920 14 S CB 1.578 64.851 63.200 0.121 0.000 1.111 14 S HN 0.985 nan 8.310 nan 0.000 0.493 15 V N 2.139 122.192 119.914 0.232 0.000 2.458 15 V HA 0.423 4.544 4.120 0.002 0.000 0.287 15 V C 1.388 177.502 176.094 0.034 0.000 1.009 15 V CA 1.772 64.140 62.300 0.114 0.000 1.091 15 V CB -0.316 31.591 31.823 0.139 0.000 0.960 15 V HN 1.370 nan 8.190 nan 0.000 0.476 16 G N 4.096 112.884 108.800 -0.020 0.000 2.284 16 G HA2 -0.158 3.803 3.960 0.002 0.000 0.201 16 G HA3 -0.158 3.803 3.960 0.002 0.000 0.201 16 G C -0.084 174.786 174.900 -0.049 0.000 0.998 16 G CA -0.147 44.933 45.100 -0.034 0.000 0.651 16 G HN 0.652 nan 8.290 nan 0.000 0.489 17 D N 0.268 120.641 120.400 -0.044 0.000 2.361 17 D HA 0.495 5.136 4.640 0.002 0.000 0.239 17 D C 0.791 177.035 176.300 -0.094 0.000 1.200 17 D CA 0.100 54.070 54.000 -0.051 0.000 0.915 17 D CB 0.585 41.370 40.800 -0.025 0.000 1.170 17 D HN 0.525 nan 8.370 nan 0.000 0.444 18 R N 1.233 121.680 120.500 -0.088 0.000 2.387 18 R HA 0.564 4.905 4.340 0.002 0.000 0.314 18 R C -0.891 175.338 176.300 -0.117 0.000 0.958 18 R CA -0.616 55.413 56.100 -0.117 0.000 0.846 18 R CB 0.325 30.567 30.300 -0.098 0.000 1.147 18 R HN 0.566 nan 8.270 nan 0.000 0.447 19 I N 0.111 120.585 120.570 -0.160 0.000 2.892 19 I HA 0.672 4.843 4.170 0.002 0.000 0.306 19 I C -0.936 175.071 176.117 -0.184 0.000 1.078 19 I CA -0.781 60.427 61.300 -0.153 0.000 1.032 19 I CB 2.727 40.630 38.000 -0.162 0.000 1.229 19 I HN 0.677 nan 8.210 nan 0.000 0.435 20 T N 1.762 116.224 114.554 -0.154 0.000 2.921 20 T HA 0.749 5.100 4.350 0.002 0.000 0.297 20 T C -0.773 173.841 174.700 -0.143 0.000 1.013 20 T CA -0.480 61.519 62.100 -0.168 0.000 0.990 20 T CB 1.251 70.051 68.868 -0.113 0.000 1.023 20 T HN 0.601 nan 8.240 nan 0.000 0.447 21 I N 2.904 123.352 120.570 -0.203 0.000 2.530 21 I HA 0.615 4.786 4.170 0.002 0.000 0.297 21 I C 0.506 176.632 176.117 0.015 0.000 1.011 21 I CA -0.793 60.444 61.300 -0.104 0.000 1.107 21 I CB 2.515 40.403 38.000 -0.187 0.000 1.285 21 I HN 0.984 nan 8.210 nan 0.000 0.436 22 T N 2.067 116.735 114.554 0.190 0.000 2.924 22 T HA 0.620 4.971 4.350 0.002 0.000 0.291 22 T C -0.991 173.973 174.700 0.440 0.000 1.045 22 T CA -0.731 61.559 62.100 0.317 0.000 1.015 22 T CB 1.866 70.840 68.868 0.177 0.000 1.103 22 T HN 0.726 nan 8.240 nan 0.000 0.496 23 c N 2.790 121.662 118.600 0.454 0.000 2.446 23 c HA 0.781 5.353 4.570 0.002 0.000 0.329 23 c C -0.447 173.812 174.090 0.282 0.000 1.166 23 c CA -0.646 55.855 56.329 0.286 0.000 1.341 23 c CB 0.459 42.997 42.510 0.046 0.000 1.970 23 c HN 1.193 nan 8.230 nan 0.000 0.452 24 R N 4.220 124.835 120.500 0.192 0.000 2.514 24 R HA 0.785 5.126 4.340 0.002 0.000 0.301 24 R C -0.479 175.910 176.300 0.148 0.000 0.962 24 R CA -0.109 56.093 56.100 0.170 0.000 0.882 24 R CB 1.629 31.998 30.300 0.115 0.000 1.143 24 R HN 0.929 nan 8.270 nan 0.000 0.452 25 A N 1.773 124.695 122.820 0.169 0.000 2.337 25 A HA 0.321 4.642 4.320 0.002 0.000 0.331 25 A C 0.704 178.350 177.584 0.104 0.000 1.137 25 A CA -0.552 51.568 52.037 0.139 0.000 0.807 25 A CB 1.483 20.597 19.000 0.191 0.000 1.250 25 A HN 0.923 nan 8.150 nan 0.000 0.468 26 S N 0.456 116.202 115.700 0.077 0.000 2.481 26 S HA 0.060 4.532 4.470 0.002 0.000 0.231 26 S C 0.538 175.170 174.600 0.054 0.000 0.996 26 S CA 0.808 59.037 58.200 0.049 0.000 0.942 26 S CB -0.240 62.972 63.200 0.020 0.000 0.768 26 S HN 0.727 nan 8.310 nan 0.000 0.520 27 Q N -0.551 119.306 119.800 0.094 0.000 2.462 27 Q HA 0.584 4.926 4.340 0.002 0.000 0.285 27 Q C -0.444 175.684 176.000 0.213 0.000 1.035 27 Q CA -0.730 55.151 55.803 0.131 0.000 0.799 27 Q CB 1.500 30.305 28.738 0.112 0.000 1.452 27 Q HN 0.293 nan 8.270 nan 0.000 0.404 28 G N -0.056 108.861 108.800 0.194 0.000 2.353 28 G HA2 0.284 4.245 3.960 0.002 0.000 0.239 28 G HA3 0.284 4.245 3.960 0.002 0.000 0.239 28 G C 0.528 175.528 174.900 0.167 0.000 1.295 28 G CA -0.110 45.079 45.100 0.147 0.000 0.884 28 G HN 0.491 nan 8.290 nan 0.000 0.537 29 V N 0.186 120.141 119.914 0.068 0.000 3.276 29 V HA 0.308 4.429 4.120 0.002 0.000 0.319 29 V C 1.263 177.119 176.094 -0.397 0.000 1.427 29 V CA 0.799 63.022 62.300 -0.128 0.000 1.102 29 V CB -1.467 30.377 31.823 0.035 0.000 1.020 29 V HN 1.561 nan 8.190 nan 0.000 0.456 30 T N -0.322 114.066 114.554 -0.276 0.000 14.105 30 T HA -0.382 3.970 4.350 0.002 0.000 0.419 30 T C 1.137 175.849 174.700 0.020 0.000 1.441 30 T CA 2.269 64.250 62.100 -0.199 0.000 2.334 30 T CB -2.348 66.290 68.868 -0.384 0.000 2.761 30 T HN 1.813 nan 8.240 nan 0.000 0.290 31 S N 1.283 116.967 115.700 -0.026 0.000 2.540 31 S HA 0.629 5.100 4.470 0.002 0.000 0.218 31 S C 1.139 175.709 174.600 -0.049 0.000 0.977 31 S CA 0.445 58.681 58.200 0.060 0.000 0.918 31 S CB 0.166 63.382 63.200 0.027 0.000 0.806 31 S HN 1.638 nan 8.310 nan 0.000 0.496 32 A N 1.927 124.670 122.820 -0.130 0.000 3.030 32 A HA 0.612 4.933 4.320 0.002 0.000 0.273 32 A C -0.236 177.163 177.584 -0.308 0.000 1.841 32 A CA -0.221 51.708 52.037 -0.180 0.000 1.479 32 A CB -0.893 18.016 19.000 -0.152 0.000 1.048 32 A HN 0.715 nan 8.150 nan 0.000 0.612 33 L N 1.138 122.141 121.223 -0.366 0.000 2.455 33 L HA 0.793 5.135 4.340 0.002 0.000 0.264 33 L C -0.399 176.221 176.870 -0.417 0.000 0.968 33 L CA -0.361 54.141 54.840 -0.563 0.000 0.827 33 L CB 2.036 43.407 42.059 -1.145 0.000 1.317 33 L HN 0.429 nan 8.230 nan 0.000 0.407 34 A N 3.191 125.753 122.820 -0.430 0.000 2.380 34 A HA 0.801 5.123 4.320 0.002 0.000 0.315 34 A C -2.148 175.149 177.584 -0.479 0.000 1.101 34 A CA -0.418 51.399 52.037 -0.366 0.000 0.771 34 A CB 0.970 19.775 19.000 -0.325 0.000 1.287 34 A HN 0.730 nan 8.150 nan 0.000 0.436 35 W N 0.171 121.270 121.300 -0.335 0.000 2.632 35 W HA 0.677 5.339 4.660 0.002 0.000 0.328 35 W C -1.127 175.185 176.519 -0.346 0.000 1.044 35 W CA 0.045 57.300 57.345 -0.150 0.000 1.225 35 W CB 1.657 31.114 29.460 -0.006 0.000 1.396 35 W HN 0.637 nan 8.180 nan 0.000 0.499 36 Y N 1.022 121.587 120.300 0.442 0.000 2.576 36 Y HA 0.586 5.138 4.550 0.002 0.000 0.346 36 Y C -0.166 175.859 175.900 0.210 0.000 1.018 36 Y CA -1.644 56.616 58.100 0.267 0.000 1.050 36 Y CB 2.153 40.755 38.460 0.236 0.000 1.280 36 Y HN 0.260 nan 8.280 nan 0.000 0.474 37 R N 2.049 122.652 120.500 0.173 0.000 2.534 37 R HA 0.437 4.778 4.340 0.002 0.000 0.301 37 R C -1.595 174.661 176.300 -0.073 0.000 0.961 37 R CA -0.661 55.330 56.100 -0.182 0.000 0.871 37 R CB 1.626 31.769 30.300 -0.262 0.000 1.170 37 R HN 0.878 nan 8.270 nan 0.000 0.446 38 Q N 4.456 124.190 119.800 -0.108 0.000 2.309 38 Q HA 0.306 4.647 4.340 0.002 0.000 0.270 38 Q C -1.239 174.746 176.000 -0.026 0.000 1.023 38 Q CA -0.762 55.035 55.803 -0.010 0.000 0.758 38 Q CB 1.534 30.324 28.738 0.087 0.000 1.247 38 Q HN 0.516 nan 8.270 nan 0.000 0.455 39 K N 3.993 124.389 120.400 -0.007 0.000 2.098 39 K HA 0.436 4.757 4.320 0.002 0.000 0.261 39 K C -2.494 174.124 176.600 0.031 0.000 0.987 39 K CA -1.923 54.377 56.287 0.020 0.000 0.916 39 K CB 0.782 33.301 32.500 0.032 0.000 1.039 39 K HN 0.428 nan 8.250 nan 0.000 0.455 40 P HA -0.098 nan 4.420 nan 0.000 0.262 40 P C 0.514 177.832 177.300 0.029 0.000 1.182 40 P CA 1.065 64.191 63.100 0.043 0.000 0.761 40 P CB 0.328 32.061 31.700 0.054 0.000 0.795 41 G N 1.646 110.458 108.800 0.020 0.000 2.162 41 G HA2 -0.219 3.742 3.960 0.002 0.000 0.260 41 G HA3 -0.219 3.742 3.960 0.002 0.000 0.260 41 G C 0.251 175.153 174.900 0.004 0.000 0.976 41 G CA 0.240 45.347 45.100 0.011 0.000 0.655 41 G HN 0.599 nan 8.290 nan 0.000 0.533 42 S N 0.769 116.470 115.700 0.003 0.000 2.671 42 S HA 0.823 5.295 4.470 0.002 0.000 0.299 42 S C -2.477 172.112 174.600 -0.018 0.000 1.116 42 S CA -0.980 57.218 58.200 -0.003 0.000 0.912 42 S CB 3.077 66.280 63.200 0.006 0.000 1.130 42 S HN 0.276 nan 8.310 nan 0.000 0.501 43 P HA 0.454 nan 4.420 nan 0.000 0.278 43 P C -2.909 174.370 177.300 -0.034 0.000 1.266 43 P CA -1.891 61.180 63.100 -0.049 0.000 0.807 43 P CB -0.817 30.855 31.700 -0.047 0.000 1.094 44 P HA 0.135 nan 4.420 nan 0.000 0.266 44 P C -0.422 176.932 177.300 0.089 0.000 1.195 44 P CA 0.440 63.532 63.100 -0.014 0.000 0.768 44 P CB 0.323 31.897 31.700 -0.210 0.000 0.838 45 Q N 2.159 122.058 119.800 0.164 0.000 2.333 45 Q HA 0.435 4.776 4.340 0.002 0.000 0.267 45 Q C -1.208 174.932 176.000 0.233 0.000 1.012 45 Q CA -1.088 54.805 55.803 0.149 0.000 0.824 45 Q CB 1.170 29.935 28.738 0.045 0.000 1.290 45 Q HN 0.259 nan 8.270 nan 0.000 0.449 46 L N 4.759 126.102 121.223 0.200 0.000 2.410 46 L HA 0.156 4.497 4.340 0.002 0.000 0.273 46 L C -0.568 176.271 176.870 -0.051 0.000 1.152 46 L CA 0.779 55.636 54.840 0.028 0.000 0.855 46 L CB 0.502 42.584 42.059 0.039 0.000 1.129 46 L HN 0.916 nan 8.230 nan 0.000 0.463 47 L N 4.957 126.116 121.223 -0.107 0.000 2.586 47 L HA 0.353 4.694 4.340 0.002 0.000 0.204 47 L C -0.156 176.712 176.870 -0.003 0.000 1.053 47 L CA -0.135 54.628 54.840 -0.128 0.000 0.856 47 L CB 0.115 42.017 42.059 -0.261 0.000 1.192 47 L HN 0.407 nan 8.230 nan 0.000 0.484 48 I N 0.139 120.733 120.570 0.041 0.000 2.582 48 I HA 0.309 4.480 4.170 0.002 0.000 0.292 48 I C -1.124 175.039 176.117 0.077 0.000 1.066 48 I CA -0.677 60.674 61.300 0.086 0.000 1.053 48 I CB 1.752 39.860 38.000 0.180 0.000 1.241 48 I HN 0.033 nan 8.210 nan 0.000 0.421 49 Y N 1.540 121.821 120.300 -0.032 0.000 2.536 49 Y HA 0.606 5.157 4.550 0.002 0.000 0.347 49 Y C 0.151 176.029 175.900 -0.036 0.000 1.000 49 Y CA -1.440 56.617 58.100 -0.071 0.000 1.051 49 Y CB 1.047 39.468 38.460 -0.065 0.000 1.259 49 Y HN 0.669 nan 8.280 nan 0.000 0.468 50 D N 1.982 122.388 120.400 0.010 0.000 2.699 50 D HA -0.244 4.397 4.640 0.002 0.000 0.239 50 D C 1.051 177.306 176.300 -0.076 0.000 1.136 50 D CA 1.727 55.696 54.000 -0.053 0.000 0.668 50 D CB -1.103 39.674 40.800 -0.038 0.000 1.060 50 D HN 1.674 nan 8.370 nan 0.000 0.429 51 A N -1.080 121.718 122.820 -0.036 0.000 3.310 51 A HA -0.385 3.936 4.320 0.002 0.000 0.240 51 A C 1.840 179.497 177.584 0.121 0.000 0.530 51 A CA 3.386 55.489 52.037 0.109 0.000 1.129 51 A CB -2.026 17.132 19.000 0.263 0.000 1.333 51 A HN 1.515 nan 8.150 nan 0.000 0.674 52 S N -2.413 113.275 115.700 -0.020 0.000 2.744 52 S HA 0.488 4.959 4.470 0.002 0.000 0.265 52 S C 0.304 174.811 174.600 -0.154 0.000 1.065 52 S CA 0.860 59.037 58.200 -0.039 0.000 1.191 52 S CB 0.098 63.286 63.200 -0.020 0.000 1.150 52 S HN 0.969 nan 8.310 nan 0.000 0.646 53 S N 2.610 118.085 115.700 -0.375 0.000 2.505 53 S HA 0.390 4.862 4.470 0.002 0.000 0.276 53 S C -0.222 174.140 174.600 -0.397 0.000 1.274 53 S CA -0.547 57.311 58.200 -0.570 0.000 1.053 53 S CB 0.712 63.142 63.200 -1.283 0.000 0.919 53 S HN 0.516 nan 8.310 nan 0.000 0.490 54 L N 3.144 124.290 121.223 -0.128 0.000 2.360 54 L HA 0.260 4.601 4.340 0.002 0.000 0.276 54 L C 0.465 177.440 176.870 0.174 0.000 1.121 54 L CA -0.362 54.497 54.840 0.032 0.000 0.845 54 L CB 0.836 42.926 42.059 0.051 0.000 1.143 54 L HN 0.638 nan 8.230 nan 0.000 0.452 55 E N 3.327 123.660 120.200 0.221 0.000 2.354 55 E HA 0.060 4.411 4.350 0.002 0.000 0.269 55 E C -0.364 176.313 176.600 0.129 0.000 1.036 55 E CA -0.093 56.455 56.400 0.246 0.000 0.876 55 E CB 1.223 31.024 29.700 0.168 0.000 1.009 55 E HN 0.510 nan 8.360 nan 0.000 0.416 56 S N 2.910 118.669 115.700 0.098 0.000 2.575 56 S HA 0.329 4.801 4.470 0.002 0.000 0.295 56 S C 1.023 175.652 174.600 0.049 0.000 1.267 56 S CA 1.172 59.410 58.200 0.063 0.000 1.074 56 S CB -0.269 62.954 63.200 0.038 0.000 0.829 56 S HN 0.929 nan 8.310 nan 0.000 0.497 57 G N 2.643 111.473 108.800 0.050 0.000 2.199 57 G HA2 -0.228 3.733 3.960 0.002 0.000 0.254 57 G HA3 -0.228 3.733 3.960 0.002 0.000 0.254 57 G C 0.089 175.022 174.900 0.055 0.000 0.982 57 G CA 0.067 45.194 45.100 0.046 0.000 0.632 57 G HN 0.793 nan 8.290 nan 0.000 0.529 58 V N 2.258 122.209 119.914 0.062 0.000 2.509 58 V HA 0.470 4.592 4.120 0.002 0.000 0.284 58 V C -1.286 174.895 176.094 0.144 0.000 1.047 58 V CA -1.431 60.913 62.300 0.072 0.000 0.952 58 V CB 1.385 33.223 31.823 0.025 0.000 0.988 58 V HN 0.128 nan 8.190 nan 0.000 0.469 59 P HA 0.042 nan 4.420 nan 0.000 0.267 59 P C 0.825 178.252 177.300 0.213 0.000 1.200 59 P CA 0.103 63.335 63.100 0.219 0.000 0.772 59 P CB 0.470 32.330 31.700 0.266 0.000 0.855 60 S N 2.677 118.436 115.700 0.097 0.000 2.507 60 S HA -0.175 4.296 4.470 0.002 0.000 0.235 60 S C 1.424 176.021 174.600 -0.004 0.000 0.988 60 S CA 0.495 58.728 58.200 0.054 0.000 0.944 60 S CB -0.699 62.514 63.200 0.021 0.000 0.762 60 S HN 0.553 nan 8.310 nan 0.000 0.526 61 R N -0.056 120.396 120.500 -0.081 0.000 2.285 61 R HA 0.144 4.485 4.340 0.002 0.000 0.213 61 R C -0.468 175.596 176.300 -0.393 0.000 1.068 61 R CA 0.335 56.280 56.100 -0.258 0.000 1.004 61 R CB -0.573 29.506 30.300 -0.368 0.000 0.873 61 R HN 0.378 nan 8.270 nan 0.000 0.467 62 F N 0.876 120.793 119.950 -0.055 0.000 2.394 62 F HA 0.408 4.936 4.527 0.002 0.000 0.340 62 F C 0.370 176.119 175.800 -0.085 0.000 1.105 62 F CA -0.440 57.512 58.000 -0.079 0.000 1.124 62 F CB 1.884 40.862 39.000 -0.037 0.000 1.145 62 F HN -0.094 nan 8.300 nan 0.000 0.505 63 S N 1.489 117.210 115.700 0.036 0.000 2.536 63 S HA 0.815 5.286 4.470 0.002 0.000 0.271 63 S C -0.725 173.836 174.600 -0.066 0.000 1.134 63 S CA -0.532 57.657 58.200 -0.018 0.000 0.897 63 S CB 1.441 64.608 63.200 -0.055 0.000 1.094 63 S HN 0.964 nan 8.310 nan 0.000 0.473 64 G N 1.602 110.391 108.800 -0.018 0.000 2.542 64 G HA2 0.691 4.653 3.960 0.002 0.000 0.311 64 G HA3 0.691 4.653 3.960 0.002 0.000 0.311 64 G C -0.712 174.235 174.900 0.077 0.000 1.298 64 G CA -0.320 44.798 45.100 0.030 0.000 0.973 64 G HN 1.211 nan 8.290 nan 0.000 0.487 65 S N -0.013 115.762 115.700 0.124 0.000 2.685 65 S HA 0.953 5.425 4.470 0.002 0.000 0.282 65 S C 0.070 174.747 174.600 0.129 0.000 1.159 65 S CA 0.088 58.343 58.200 0.092 0.000 0.833 65 S CB 1.674 64.886 63.200 0.019 0.000 1.151 65 S HN 2.660 nan 8.310 nan 0.000 0.485 66 G N 0.104 108.907 108.800 0.004 0.000 2.662 66 G HA2 0.420 4.381 3.960 0.002 0.000 0.686 66 G HA3 0.420 4.381 3.960 0.002 0.000 0.686 66 G C -0.425 174.301 174.900 -0.290 0.000 1.271 66 G CA -0.054 44.928 45.100 -0.197 0.000 0.816 66 G HN 2.365 nan 8.290 nan 0.000 0.608 67 S N -0.647 114.707 115.700 -0.576 0.000 2.615 67 S HA 1.002 5.473 4.470 0.002 0.000 0.269 67 S C 1.114 175.423 174.600 -0.485 0.000 1.161 67 S CA 0.669 58.641 58.200 -0.380 0.000 0.817 67 S CB 1.393 64.540 63.200 -0.089 0.000 1.131 67 S HN 3.101 nan 8.310 nan 0.000 0.467 68 G N 1.323 110.042 108.800 -0.135 0.000 3.487 68 G HA2 -0.323 3.639 3.960 0.002 0.000 0.295 68 G HA3 -0.323 3.639 3.960 0.002 0.000 0.295 68 G C 0.792 175.701 174.900 0.015 0.000 1.454 68 G CA 1.435 46.491 45.100 -0.074 0.000 1.039 68 G HN 2.201 nan 8.290 nan 0.000 0.624 69 T N -1.938 112.549 114.554 -0.110 0.000 3.016 69 T HA 0.509 4.860 4.350 0.002 0.000 0.271 69 T C 0.135 174.824 174.700 -0.019 0.000 0.968 69 T CA 0.831 62.953 62.100 0.037 0.000 0.891 69 T CB 1.067 69.956 68.868 0.034 0.000 1.149 69 T HN 0.516 nan 8.240 nan 0.000 0.524 70 E N 1.098 121.101 120.200 -0.328 0.000 2.191 70 E HA 0.625 4.976 4.350 0.002 0.000 0.263 70 E C -1.629 174.646 176.600 -0.542 0.000 0.881 70 E CA -0.531 55.726 56.400 -0.239 0.000 0.757 70 E CB 1.898 31.499 29.700 -0.166 0.000 1.147 70 E HN 0.336 nan 8.360 nan 0.000 0.414 71 F N 0.353 120.380 119.950 0.129 0.000 2.576 71 F HA 0.437 4.965 4.527 0.002 0.000 0.313 71 F C 0.391 176.403 175.800 0.352 0.000 1.078 71 F CA -0.732 57.403 58.000 0.225 0.000 0.921 71 F CB 2.302 41.430 39.000 0.214 0.000 1.232 71 F HN 0.177 nan 8.300 nan 0.000 0.459 72 T N 0.595 115.428 114.554 0.466 0.000 2.909 72 T HA 0.739 5.090 4.350 0.002 0.000 0.299 72 T C -1.727 172.915 174.700 -0.098 0.000 1.073 72 T CA -0.769 61.453 62.100 0.204 0.000 0.999 72 T CB 1.849 70.745 68.868 0.046 0.000 1.098 72 T HN 0.571 nan 8.240 nan 0.000 0.477 73 L N 1.907 122.773 121.223 -0.596 0.000 2.341 73 L HA 0.787 5.128 4.340 0.002 0.000 0.278 73 L C -0.648 175.927 176.870 -0.492 0.000 1.005 73 L CA 0.037 54.334 54.840 -0.905 0.000 0.818 73 L CB 2.041 43.041 42.059 -1.766 0.000 1.259 73 L HN 0.962 nan 8.230 nan 0.000 0.418 74 T N 6.416 120.771 114.554 -0.331 0.000 2.824 74 T HA 0.607 4.958 4.350 0.002 0.000 0.282 74 T C -0.359 174.178 174.700 -0.271 0.000 0.993 74 T CA -0.161 61.785 62.100 -0.257 0.000 0.967 74 T CB 0.990 69.752 68.868 -0.177 0.000 0.960 74 T HN 0.435 nan 8.240 nan 0.000 0.441 75 I N 3.222 123.599 120.570 -0.322 0.000 2.390 75 I HA 0.184 4.355 4.170 0.002 0.000 0.283 75 I C 1.616 177.539 176.117 -0.323 0.000 1.016 75 I CA -0.568 60.468 61.300 -0.440 0.000 1.151 75 I CB 1.690 39.387 38.000 -0.505 0.000 1.293 75 I HN 0.763 nan 8.210 nan 0.000 0.458 76 S N 3.375 118.905 115.700 -0.284 0.000 2.356 76 S HA -0.064 4.407 4.470 0.002 0.000 0.223 76 S C 0.854 175.347 174.600 -0.178 0.000 1.032 76 S CA 0.908 58.990 58.200 -0.196 0.000 1.005 76 S CB -0.201 62.905 63.200 -0.158 0.000 0.867 76 S HN 0.626 nan 8.310 nan 0.000 0.449 77 T N 2.437 116.867 114.554 -0.207 0.000 2.906 77 T HA 0.514 4.865 4.350 0.002 0.000 0.302 77 T C -0.951 173.627 174.700 -0.204 0.000 1.002 77 T CA -0.604 61.398 62.100 -0.164 0.000 0.988 77 T CB 1.563 70.358 68.868 -0.121 0.000 0.972 77 T HN 0.256 nan 8.240 nan 0.000 0.447 78 L N 3.717 124.824 121.223 -0.194 0.000 2.477 78 L HA 0.451 4.793 4.340 0.002 0.000 0.272 78 L C 0.412 177.175 176.870 -0.179 0.000 1.157 78 L CA 0.294 54.992 54.840 -0.237 0.000 0.889 78 L CB 0.125 42.027 42.059 -0.261 0.000 1.158 78 L HN 0.444 nan 8.230 nan 0.000 0.473 79 R N 6.091 126.487 120.500 -0.173 0.000 2.674 79 R HA 0.499 4.841 4.340 0.002 0.000 0.266 79 R C -1.746 174.511 176.300 -0.072 0.000 1.016 79 R CA -1.726 54.330 56.100 -0.073 0.000 1.062 79 R CB 0.817 31.099 30.300 -0.030 0.000 1.142 79 R HN 0.367 nan 8.270 nan 0.000 0.517 80 P HA -0.083 nan 4.420 nan 0.000 0.220 80 P C -0.212 177.212 177.300 0.208 0.000 1.148 80 P CA 1.086 64.320 63.100 0.224 0.000 0.803 80 P CB 0.338 32.170 31.700 0.220 0.000 0.782 81 E N -0.235 120.039 120.200 0.123 0.000 2.478 81 E HA -0.103 4.249 4.350 0.002 0.000 0.198 81 E C 1.063 177.746 176.600 0.138 0.000 1.046 81 E CA 0.731 57.211 56.400 0.133 0.000 0.870 81 E CB -0.874 28.898 29.700 0.121 0.000 0.818 81 E HN 0.308 nan 8.360 nan 0.000 0.527 82 D N -0.447 119.990 120.400 0.062 0.000 2.349 82 D HA -0.015 4.626 4.640 0.002 0.000 0.215 82 D C -0.431 175.893 176.300 0.040 0.000 1.016 82 D CA 0.152 54.209 54.000 0.095 0.000 0.870 82 D CB -0.068 40.717 40.800 -0.025 0.000 0.917 82 D HN 0.132 nan 8.370 nan 0.000 0.524 83 F N 1.382 121.441 119.950 0.183 0.000 2.494 83 F HA 0.438 4.966 4.527 0.002 0.000 0.351 83 F C 0.899 176.784 175.800 0.142 0.000 1.205 83 F CA -0.357 57.742 58.000 0.165 0.000 1.125 83 F CB 0.039 39.106 39.000 0.112 0.000 1.268 83 F HN -0.151 nan 8.300 nan 0.000 0.593 84 A N 1.615 124.606 122.820 0.286 0.000 2.573 84 A HA 0.772 5.093 4.320 0.002 0.000 0.310 84 A C -0.851 176.771 177.584 0.063 0.000 1.142 84 A CA -0.788 51.315 52.037 0.110 0.000 0.620 84 A CB 0.716 19.683 19.000 -0.056 0.000 1.382 84 A HN 0.216 nan 8.150 nan 0.000 0.545 85 T N 0.700 115.194 114.554 -0.100 0.000 2.823 85 T HA 0.648 4.999 4.350 0.002 0.000 0.279 85 T C -1.456 173.052 174.700 -0.321 0.000 0.998 85 T CA 0.233 62.277 62.100 -0.094 0.000 0.994 85 T CB 0.494 69.336 68.868 -0.043 0.000 0.960 85 T HN 0.349 nan 8.240 nan 0.000 0.448 86 Y N 1.308 121.580 120.300 -0.046 0.000 2.446 86 Y HA 0.618 5.170 4.550 0.002 0.000 0.338 86 Y C -0.574 175.297 175.900 -0.048 0.000 1.055 86 Y CA -0.859 57.296 58.100 0.092 0.000 1.101 86 Y CB 1.391 39.955 38.460 0.173 0.000 1.221 86 Y HN 0.573 nan 8.280 nan 0.000 0.460 87 Y N 0.763 121.368 120.300 0.510 0.000 2.512 87 Y HA 0.562 5.113 4.550 0.002 0.000 0.348 87 Y C -0.373 175.755 175.900 0.380 0.000 0.990 87 Y CA -1.447 56.904 58.100 0.418 0.000 1.033 87 Y CB 1.688 40.339 38.460 0.319 0.000 1.259 87 Y HN 0.758 nan 8.280 nan 0.000 0.461 88 c N 1.173 119.919 118.600 0.243 0.000 2.435 88 c HA 0.863 5.435 4.570 0.002 0.000 0.333 88 c C -0.712 173.348 174.090 -0.049 0.000 1.202 88 c CA -0.752 55.396 56.329 -0.303 0.000 1.830 88 c CB 1.241 43.186 42.510 -0.941 0.000 2.326 88 c HN 0.904 nan 8.230 nan 0.000 0.507 89 Q N 1.294 120.961 119.800 -0.221 0.000 2.359 89 Q HA 0.447 4.788 4.340 0.002 0.000 0.274 89 Q C -1.508 174.241 176.000 -0.417 0.000 1.074 89 Q CA -0.203 55.376 55.803 -0.373 0.000 0.810 89 Q CB 2.065 30.529 28.738 -0.457 0.000 1.342 89 Q HN 0.899 nan 8.270 nan 0.000 0.427 90 Q N 3.773 123.335 119.800 -0.396 0.000 2.316 90 Q HA 0.344 4.685 4.340 0.002 0.000 0.264 90 Q C -1.385 174.403 176.000 -0.353 0.000 0.987 90 Q CA -0.327 55.286 55.803 -0.317 0.000 0.852 90 Q CB 1.375 30.012 28.738 -0.167 0.000 1.287 90 Q HN 0.774 nan 8.270 nan 0.000 0.448 91 L N 3.919 124.901 121.223 -0.401 0.000 3.366 91 L HA 0.227 4.568 4.340 0.002 0.000 0.304 91 L C 0.597 177.214 176.870 -0.422 0.000 1.292 91 L CA -0.017 54.396 54.840 -0.712 0.000 1.012 91 L CB 0.208 41.784 42.059 -0.805 0.000 1.414 91 L HN 0.695 nan 8.230 nan 0.000 0.603 92 H N -0.393 118.454 119.070 -0.371 0.000 2.582 92 H HA 0.357 4.914 4.556 0.002 0.000 0.269 92 H C -0.320 174.632 175.328 -0.626 0.000 0.962 92 H CA 0.376 56.139 56.048 -0.474 0.000 1.230 92 H CB 0.445 29.905 29.762 -0.503 0.000 1.445 92 H HN 0.055 nan 8.280 nan 0.000 0.528 93 F N -0.720 119.119 119.950 -0.187 0.000 2.588 93 F HA 0.346 4.874 4.527 0.002 0.000 0.314 93 F C -1.087 174.646 175.800 -0.112 0.000 1.069 93 F CA -1.124 56.764 58.000 -0.187 0.000 0.931 93 F CB 1.088 40.054 39.000 -0.056 0.000 1.260 93 F HN -0.180 nan 8.300 nan 0.000 0.465 94 Y N 2.624 123.064 120.300 0.234 0.000 2.330 94 Y HA 0.484 5.036 4.550 0.002 0.000 0.336 94 Y C -1.804 174.139 175.900 0.071 0.000 1.036 94 Y CA -2.412 55.729 58.100 0.068 0.000 1.125 94 Y CB 0.458 38.903 38.460 -0.025 0.000 1.194 94 Y HN 0.269 nan 8.280 nan 0.000 0.469 95 P HA 0.198 nan 4.420 nan 0.000 0.281 95 P C -1.002 176.422 177.300 0.208 0.000 1.249 95 P CA -0.522 62.697 63.100 0.198 0.000 0.810 95 P CB 0.865 32.630 31.700 0.109 0.000 1.008 96 H N 0.484 119.605 119.070 0.084 0.000 3.513 96 H HA 0.076 4.633 4.556 0.002 0.000 0.253 96 H C 0.257 175.469 175.328 -0.194 0.000 1.514 96 H CA -0.412 55.587 56.048 -0.081 0.000 1.565 96 H CB -0.489 29.213 29.762 -0.100 0.000 1.776 96 H HN 0.334 nan 8.280 nan 0.000 0.562 97 T N 2.982 117.523 114.554 -0.022 0.000 2.940 97 T HA -0.005 4.346 4.350 0.002 0.000 0.309 97 T C 0.142 174.697 174.700 -0.243 0.000 1.056 97 T CA 0.227 62.292 62.100 -0.059 0.000 1.137 97 T CB 0.384 69.260 68.868 0.015 0.000 0.976 97 T HN 0.202 nan 8.240 nan 0.000 0.547 98 F N 0.742 120.709 119.950 0.029 0.000 2.492 98 F HA 0.584 5.112 4.527 0.002 0.000 0.327 98 F C 1.093 176.940 175.800 0.077 0.000 1.079 98 F CA -0.719 57.298 58.000 0.028 0.000 0.967 98 F CB 1.294 40.277 39.000 -0.029 0.000 1.169 98 F HN 0.708 nan 8.300 nan 0.000 0.472 99 G N 0.381 109.387 108.800 0.344 0.000 2.616 99 G HA2 0.382 4.343 3.960 0.002 0.000 0.268 99 G HA3 0.382 4.343 3.960 0.002 0.000 0.268 99 G C 0.959 176.071 174.900 0.354 0.000 1.213 99 G CA -0.224 45.034 45.100 0.263 0.000 0.926 99 G HN 0.903 nan 8.290 nan 0.000 0.523 100 G N -1.478 107.462 108.800 0.234 0.000 2.572 100 G HA2 0.464 4.425 3.960 0.002 0.000 0.216 100 G HA3 0.464 4.425 3.960 0.002 0.000 0.216 100 G C 0.959 175.955 174.900 0.160 0.000 1.133 100 G CA 0.982 46.211 45.100 0.214 0.000 0.791 100 G HN 1.988 nan 8.290 nan 0.000 0.538 101 G N -2.070 106.725 108.800 -0.009 0.000 2.650 101 G HA2 0.216 4.177 3.960 0.002 0.000 0.686 101 G HA3 0.216 4.177 3.960 0.002 0.000 0.686 101 G C -0.689 174.127 174.900 -0.139 0.000 1.205 101 G CA -0.362 44.466 45.100 -0.453 0.000 0.781 101 G HN 0.607 nan 8.290 nan 0.000 0.648 102 T N 1.498 115.995 114.554 -0.095 0.000 2.890 102 T HA 0.547 4.898 4.350 0.002 0.000 0.295 102 T C 0.323 175.090 174.700 0.112 0.000 0.993 102 T CA -0.639 61.499 62.100 0.062 0.000 0.979 102 T CB 1.376 70.330 68.868 0.143 0.000 0.967 102 T HN 0.757 nan 8.240 nan 0.000 0.441 103 R N 3.032 123.588 120.500 0.093 0.000 2.308 103 R HA 0.572 4.913 4.340 0.002 0.000 0.305 103 R C -1.249 175.169 176.300 0.197 0.000 1.053 103 R CA -0.340 55.840 56.100 0.134 0.000 0.957 103 R CB 0.587 30.939 30.300 0.088 0.000 1.022 103 R HN 0.391 nan 8.270 nan 0.000 0.461 104 V N 5.944 126.026 119.914 0.280 0.000 2.304 104 V HA 0.140 4.261 4.120 0.002 0.000 0.278 104 V C -0.654 175.713 176.094 0.454 0.000 1.018 104 V CA -0.657 61.832 62.300 0.316 0.000 0.814 104 V CB 1.151 33.154 31.823 0.299 0.000 1.021 104 V HN 0.914 nan 8.190 nan 0.000 0.440 105 D N 4.004 124.656 120.400 0.420 0.000 2.384 105 D HA 0.462 5.103 4.640 0.002 0.000 0.250 105 D C -0.183 176.302 176.300 0.307 0.000 1.029 105 D CA -0.732 53.507 54.000 0.398 0.000 0.990 105 D CB 1.757 42.794 40.800 0.394 0.000 1.175 105 D HN 0.173 nan 8.370 nan 0.000 0.532 106 V N 0.760 120.575 119.914 -0.165 0.000 2.529 106 V HA 0.111 4.232 4.120 0.002 0.000 0.292 106 V C 1.092 177.117 176.094 -0.114 0.000 1.028 106 V CA -0.254 61.802 62.300 -0.407 0.000 1.074 106 V CB 0.067 31.489 31.823 -0.668 0.000 0.958 106 V HN 0.507 nan 8.190 nan 0.000 0.481 107 R N 5.619 126.108 120.500 -0.018 0.000 2.539 107 R HA 0.611 4.952 4.340 0.002 0.000 0.275 107 R C 0.105 176.265 176.300 -0.234 0.000 1.077 107 R CA -0.364 55.719 56.100 -0.028 0.000 1.097 107 R CB 0.655 31.006 30.300 0.084 0.000 1.018 107 R HN 0.965 nan 8.270 nan 0.000 0.483 108 R N -0.233 120.039 120.500 -0.381 0.000 2.826 108 R HA 0.280 4.621 4.340 0.002 0.000 0.269 108 R C -1.306 174.875 176.300 -0.197 0.000 1.031 108 R CA -0.930 54.959 56.100 -0.352 0.000 0.900 108 R CB 0.259 30.253 30.300 -0.510 0.000 1.318 108 R HN 0.565 nan 8.270 nan 0.000 0.447 109 T N -0.124 114.365 114.554 -0.107 0.000 2.930 109 T HA 0.267 4.618 4.350 0.002 0.000 0.306 109 T C 0.642 175.416 174.700 0.123 0.000 1.045 109 T CA -0.796 61.316 62.100 0.019 0.000 1.134 109 T CB 0.937 69.810 68.868 0.008 0.000 0.961 109 T HN 0.319 nan 8.240 nan 0.000 0.545 110 V N 2.116 122.150 119.914 0.201 0.000 2.599 110 V HA 0.424 4.545 4.120 0.002 0.000 0.300 110 V C 0.649 176.887 176.094 0.241 0.000 1.034 110 V CA 0.025 62.501 62.300 0.293 0.000 1.115 110 V CB -0.022 31.929 31.823 0.213 0.000 0.934 110 V HN 1.214 nan 8.190 nan 0.000 0.485 111 A N 4.837 127.848 122.820 0.319 0.000 2.375 111 A HA 0.837 5.158 4.320 0.002 0.000 0.295 111 A C -0.056 177.665 177.584 0.228 0.000 1.066 111 A CA -0.197 51.975 52.037 0.224 0.000 0.722 111 A CB 1.325 20.432 19.000 0.179 0.000 1.206 111 A HN 1.262 nan 8.150 nan 0.000 0.435 112 A N 3.999 126.906 122.820 0.144 0.000 2.351 112 A HA 0.739 5.061 4.320 0.002 0.000 0.257 112 A C -2.268 175.305 177.584 -0.018 0.000 1.087 112 A CA -1.317 50.749 52.037 0.048 0.000 0.798 112 A CB -0.213 18.823 19.000 0.060 0.000 1.033 112 A HN 0.609 nan 8.150 nan 0.000 0.488 113 P HA 0.200 nan 4.420 nan 0.000 0.278 113 P C -0.591 176.670 177.300 -0.065 0.000 1.238 113 P CA -0.171 62.890 63.100 -0.065 0.000 0.794 113 P CB 1.063 32.555 31.700 -0.347 0.000 0.955 114 S N 1.234 116.942 115.700 0.013 0.000 2.465 114 S HA 0.303 4.774 4.470 0.002 0.000 0.279 114 S C 0.287 174.739 174.600 -0.247 0.000 1.201 114 S CA -0.525 57.603 58.200 -0.120 0.000 1.053 114 S CB 0.322 63.583 63.200 0.103 0.000 0.953 114 S HN 0.192 nan 8.310 nan 0.000 0.488 115 V N 4.411 124.023 119.914 -0.504 0.000 2.612 115 V HA 0.640 4.761 4.120 0.002 0.000 0.301 115 V C -0.796 174.840 176.094 -0.764 0.000 1.046 115 V CA -0.561 61.492 62.300 -0.412 0.000 0.946 115 V CB 0.909 32.564 31.823 -0.280 0.000 1.003 115 V HN 0.778 nan 8.190 nan 0.000 0.459 116 F N 3.473 123.338 119.950 -0.142 0.000 2.588 116 F HA 0.596 5.124 4.527 0.002 0.000 0.314 116 F C -0.415 175.157 175.800 -0.380 0.000 1.134 116 F CA -0.386 57.443 58.000 -0.285 0.000 0.961 116 F CB 1.805 40.595 39.000 -0.350 0.000 1.239 116 F HN 0.318 nan 8.300 nan 0.000 0.448 117 I N 3.295 123.737 120.570 -0.212 0.000 2.474 117 I HA 0.592 4.764 4.170 0.002 0.000 0.294 117 I C -1.640 174.297 176.117 -0.301 0.000 1.005 117 I CA -0.658 60.584 61.300 -0.096 0.000 1.113 117 I CB 1.098 39.201 38.000 0.173 0.000 1.289 117 I HN 0.435 nan 8.210 nan 0.000 0.436 118 F N 8.292 128.343 119.950 0.168 0.000 2.467 118 F HA 0.576 5.104 4.527 0.002 0.000 0.336 118 F C -2.154 173.580 175.800 -0.109 0.000 1.123 118 F CA -2.190 55.811 58.000 0.001 0.000 0.964 118 F CB 1.301 40.313 39.000 0.020 0.000 1.136 118 F HN 0.268 nan 8.300 nan 0.000 0.447 119 P HA 0.282 nan 4.420 nan 0.000 0.280 119 P C -2.723 174.478 177.300 -0.166 0.000 1.272 119 P CA -1.833 60.977 63.100 -0.483 0.000 0.819 119 P CB 0.585 31.598 31.700 -1.145 0.000 1.122 120 P HA 0.028 nan 4.420 nan 0.000 0.271 120 P C 0.111 177.326 177.300 -0.142 0.000 1.218 120 P CA 0.135 63.114 63.100 -0.201 0.000 0.780 120 P CB 0.251 31.715 31.700 -0.394 0.000 0.901 121 S N 0.812 116.445 115.700 -0.113 0.000 2.564 121 S HA 0.078 4.550 4.470 0.002 0.000 0.278 121 S C 0.833 175.392 174.600 -0.067 0.000 1.333 121 S CA -0.371 57.782 58.200 -0.077 0.000 1.048 121 S CB 0.351 63.507 63.200 -0.072 0.000 0.900 121 S HN 0.312 nan 8.310 nan 0.000 0.505 122 D N 1.286 121.663 120.400 -0.037 0.000 2.263 122 D HA -0.111 4.530 4.640 0.002 0.000 0.208 122 D C 1.645 177.930 176.300 -0.025 0.000 0.971 122 D CA 1.149 55.138 54.000 -0.019 0.000 0.867 122 D CB -0.139 40.661 40.800 -0.001 0.000 0.929 122 D HN 0.909 nan 8.370 nan 0.000 0.492 123 E N 0.435 120.615 120.200 -0.033 0.000 2.106 123 E HA -0.196 4.155 4.350 0.002 0.000 0.192 123 E C 1.924 178.500 176.600 -0.039 0.000 0.984 123 E CA 0.736 57.116 56.400 -0.032 0.000 0.806 123 E CB 0.120 29.799 29.700 -0.035 0.000 0.750 123 E HN 0.263 nan 8.360 nan 0.000 0.458 124 Q N 0.262 120.028 119.800 -0.056 0.000 2.137 124 Q HA -0.084 4.257 4.340 0.002 0.000 0.198 124 Q C 2.368 178.328 176.000 -0.067 0.000 0.960 124 Q CA 0.506 56.269 55.803 -0.066 0.000 0.847 124 Q CB 0.046 28.731 28.738 -0.090 0.000 0.915 124 Q HN 0.351 nan 8.270 nan 0.000 0.448 125 L N 0.843 122.023 121.223 -0.072 0.000 2.127 125 L HA -0.208 4.134 4.340 0.002 0.000 0.211 125 L C 2.454 179.313 176.870 -0.019 0.000 1.089 125 L CA 1.286 56.094 54.840 -0.054 0.000 0.757 125 L CB -0.223 41.819 42.059 -0.028 0.000 0.899 125 L HN 0.177 nan 8.230 nan 0.000 0.434 126 K N -0.445 119.945 120.400 -0.017 0.000 2.283 126 K HA -0.111 4.211 4.320 0.002 0.000 0.202 126 K C 1.953 178.546 176.600 -0.011 0.000 1.048 126 K CA 1.380 57.663 56.287 -0.008 0.000 0.948 126 K CB 0.075 32.570 32.500 -0.009 0.000 0.742 126 K HN 0.376 nan 8.250 nan 0.000 0.458 127 S N -1.554 114.134 115.700 -0.020 0.000 2.575 127 S HA 0.158 4.629 4.470 0.002 0.000 0.215 127 S C 1.231 175.821 174.600 -0.016 0.000 0.966 127 S CA 0.231 58.419 58.200 -0.019 0.000 0.911 127 S CB 0.766 63.950 63.200 -0.027 0.000 0.780 127 S HN 0.397 nan 8.310 nan 0.000 0.514 128 G N 0.168 108.960 108.800 -0.014 0.000 2.176 128 G HA2 -0.177 3.785 3.960 0.002 0.000 0.232 128 G HA3 -0.177 3.785 3.960 0.002 0.000 0.232 128 G C 0.092 174.983 174.900 -0.015 0.000 0.986 128 G CA 0.083 45.179 45.100 -0.006 0.000 0.643 128 G HN 0.610 nan 8.290 nan 0.000 0.522 129 T N 0.049 114.580 114.554 -0.040 0.000 2.916 129 T HA 0.807 5.158 4.350 0.002 0.000 0.292 129 T C -0.328 174.299 174.700 -0.122 0.000 1.055 129 T CA 0.308 62.371 62.100 -0.061 0.000 1.009 129 T CB 2.094 70.927 68.868 -0.057 0.000 1.118 129 T HN 1.513 nan 8.240 nan 0.000 0.497 130 A N 1.530 124.250 122.820 -0.167 0.000 2.357 130 A HA 0.708 5.029 4.320 0.002 0.000 0.295 130 A C -0.418 176.999 177.584 -0.279 0.000 1.121 130 A CA -0.652 51.186 52.037 -0.333 0.000 0.742 130 A CB 1.056 19.715 19.000 -0.569 0.000 1.181 130 A HN 0.610 nan 8.150 nan 0.000 0.454 131 S N 1.204 116.756 115.700 -0.246 0.000 2.456 131 S HA 0.564 5.035 4.470 0.002 0.000 0.316 131 S C -0.304 174.211 174.600 -0.143 0.000 1.089 131 S CA -0.445 57.650 58.200 -0.175 0.000 1.101 131 S CB 1.291 64.424 63.200 -0.112 0.000 0.995 131 S HN 0.622 nan 8.310 nan 0.000 0.468 132 V N 4.087 123.914 119.914 -0.145 0.000 2.398 132 V HA 0.537 4.658 4.120 0.002 0.000 0.286 132 V C -0.259 175.942 176.094 0.178 0.000 1.026 132 V CA -0.684 61.633 62.300 0.028 0.000 0.868 132 V CB 1.526 33.351 31.823 0.003 0.000 0.982 132 V HN 0.625 nan 8.190 nan 0.000 0.443 133 V N 3.720 123.896 119.914 0.436 0.000 2.495 133 V HA 0.428 4.549 4.120 0.002 0.000 0.298 133 V C -0.235 176.258 176.094 0.665 0.000 1.031 133 V CA -0.478 62.149 62.300 0.545 0.000 0.871 133 V CB 1.856 33.912 31.823 0.388 0.000 0.988 133 V HN 1.020 nan 8.190 nan 0.000 0.432 134 c N 6.688 125.630 118.600 0.571 0.000 2.351 134 c HA 0.814 5.385 4.570 0.002 0.000 0.326 134 c C -0.535 173.718 174.090 0.270 0.000 1.272 134 c CA -0.584 55.903 56.329 0.263 0.000 1.650 134 c CB 0.561 43.012 42.510 -0.099 0.000 2.257 134 c HN 0.836 nan 8.230 nan 0.000 0.505 135 L N 6.591 127.978 121.223 0.273 0.000 2.341 135 L HA 0.783 5.124 4.340 0.002 0.000 0.278 135 L C -1.341 175.686 176.870 0.262 0.000 1.005 135 L CA -0.158 54.874 54.840 0.320 0.000 0.818 135 L CB 1.397 43.721 42.059 0.442 0.000 1.259 135 L HN 0.576 nan 8.230 nan 0.000 0.418 136 L N 5.779 127.134 121.223 0.220 0.000 2.324 136 L HA 0.500 4.841 4.340 0.002 0.000 0.274 136 L C -0.123 176.973 176.870 0.376 0.000 1.012 136 L CA 0.112 55.037 54.840 0.142 0.000 0.859 136 L CB 0.919 42.913 42.059 -0.108 0.000 1.224 136 L HN 0.675 nan 8.230 nan 0.000 0.429 137 N N 2.864 121.783 118.700 0.365 0.000 2.430 137 N HA 0.167 4.908 4.740 0.002 0.000 0.292 137 N C -0.567 175.140 175.510 0.329 0.000 1.051 137 N CA -0.470 52.795 53.050 0.357 0.000 0.917 137 N CB 0.898 39.603 38.487 0.363 0.000 1.164 137 N HN 0.490 nan 8.380 nan 0.000 0.484 138 N N 2.062 120.887 118.700 0.209 0.000 2.629 138 N HA -0.228 4.513 4.740 0.002 0.000 0.278 138 N C -1.189 174.412 175.510 0.152 0.000 1.102 138 N CA 1.012 54.116 53.050 0.089 0.000 0.759 138 N CB -1.399 37.130 38.487 0.070 0.000 0.911 138 N HN 0.422 nan 8.380 nan 0.000 0.553 139 F N -1.349 118.638 119.950 0.062 0.000 2.594 139 F HA 0.863 5.392 4.527 0.002 0.000 0.335 139 F C -0.340 175.613 175.800 0.255 0.000 1.058 139 F CA -1.471 56.538 58.000 0.016 0.000 0.981 139 F CB 1.378 40.197 39.000 -0.302 0.000 1.289 139 F HN 0.067 nan 8.300 nan 0.000 0.490 140 Y N 1.369 121.891 120.300 0.370 0.000 2.465 140 Y HA 0.399 4.951 4.550 0.002 0.000 0.323 140 Y C -2.915 173.279 175.900 0.490 0.000 1.191 140 Y CA -1.944 56.391 58.100 0.391 0.000 1.082 140 Y CB 2.138 40.706 38.460 0.179 0.000 1.334 140 Y HN 0.537 nan 8.280 nan 0.000 0.449 141 P HA 0.109 nan 4.420 nan 0.000 0.282 141 P C 0.255 177.555 177.300 -0.001 0.000 1.286 141 P CA 0.009 62.673 63.100 -0.726 0.000 0.777 141 P CB 1.017 32.388 31.700 -0.549 0.000 1.184 142 R N -0.453 119.924 120.500 -0.204 0.000 2.148 142 R HA -0.087 4.254 4.340 0.002 0.000 0.227 142 R C 0.114 176.470 176.300 0.093 0.000 1.103 142 R CA 1.008 56.966 56.100 -0.236 0.000 0.983 142 R CB -0.257 29.586 30.300 -0.761 0.000 0.874 142 R HN 0.529 nan 8.270 nan 0.000 0.451 143 E N 0.155 120.376 120.200 0.036 0.000 2.324 143 E HA 0.282 4.633 4.350 0.002 0.000 0.271 143 E C -0.776 175.897 176.600 0.122 0.000 1.028 143 E CA 0.113 56.535 56.400 0.037 0.000 0.890 143 E CB 1.423 31.096 29.700 -0.046 0.000 1.004 143 E HN 0.294 nan 8.360 nan 0.000 0.431 144 A N 3.383 126.249 122.820 0.078 0.000 2.593 144 A HA 0.772 5.093 4.320 0.002 0.000 0.290 144 A C -1.287 176.273 177.584 -0.040 0.000 1.126 144 A CA -0.959 51.075 52.037 -0.005 0.000 0.695 144 A CB 1.693 20.532 19.000 -0.268 0.000 1.290 144 A HN 0.505 nan 8.150 nan 0.000 0.414 145 K N 0.457 120.813 120.400 -0.074 0.000 2.565 145 K HA 0.618 4.939 4.320 0.002 0.000 0.251 145 K C -2.113 174.434 176.600 -0.089 0.000 0.956 145 K CA -0.453 55.800 56.287 -0.056 0.000 0.809 145 K CB 2.045 34.522 32.500 -0.039 0.000 1.267 145 K HN 0.520 nan 8.250 nan 0.000 0.438 146 V N 3.419 123.287 119.914 -0.077 0.000 2.435 146 V HA 0.406 4.527 4.120 0.002 0.000 0.290 146 V C -0.815 175.214 176.094 -0.109 0.000 1.030 146 V CA -0.420 61.796 62.300 -0.140 0.000 0.881 146 V CB 1.482 33.224 31.823 -0.133 0.000 0.983 146 V HN 0.842 nan 8.190 nan 0.000 0.445 147 Q N 3.775 123.464 119.800 -0.184 0.000 2.292 147 Q HA 0.420 4.761 4.340 0.002 0.000 0.270 147 Q C -1.772 174.146 176.000 -0.136 0.000 1.024 147 Q CA -0.297 55.456 55.803 -0.083 0.000 0.768 147 Q CB 1.338 30.046 28.738 -0.051 0.000 1.250 147 Q HN 0.639 nan 8.270 nan 0.000 0.447 148 W N 3.592 124.896 121.300 0.006 0.000 2.365 148 W HA 0.567 5.228 4.660 0.002 0.000 0.316 148 W C -0.156 176.347 176.519 -0.026 0.000 1.164 148 W CA -0.407 56.944 57.345 0.010 0.000 1.204 148 W CB 1.330 30.814 29.460 0.040 0.000 1.213 148 W HN 0.370 nan 8.180 nan 0.000 0.539 149 K N 2.168 122.696 120.400 0.212 0.000 2.482 149 K HA 0.618 4.939 4.320 0.002 0.000 0.251 149 K C -1.483 175.091 176.600 -0.044 0.000 0.936 149 K CA -1.042 55.274 56.287 0.048 0.000 0.791 149 K CB 2.507 34.997 32.500 -0.017 0.000 1.213 149 K HN 0.119 nan 8.250 nan 0.000 0.428 150 V N 2.769 122.576 119.914 -0.179 0.000 2.407 150 V HA 0.134 4.255 4.120 0.002 0.000 0.291 150 V C -0.311 175.545 176.094 -0.398 0.000 1.018 150 V CA -0.707 61.324 62.300 -0.449 0.000 0.842 150 V CB 1.259 32.730 31.823 -0.585 0.000 0.996 150 V HN 0.873 nan 8.190 nan 0.000 0.426 151 D N 4.356 124.544 120.400 -0.353 0.000 2.701 151 D HA -0.217 4.425 4.640 0.002 0.000 0.235 151 D C 1.073 177.290 176.300 -0.138 0.000 1.155 151 D CA 1.178 55.057 54.000 -0.201 0.000 0.649 151 D CB -0.719 40.005 40.800 -0.126 0.000 1.050 151 D HN 0.873 nan 8.370 nan 0.000 0.425 152 N N -2.768 115.853 118.700 -0.132 0.000 2.863 152 N HA -0.250 4.491 4.740 0.002 0.000 0.245 152 N C 0.167 175.633 175.510 -0.074 0.000 1.001 152 N CA 1.336 54.333 53.050 -0.088 0.000 0.901 152 N CB -0.952 37.497 38.487 -0.064 0.000 1.124 152 N HN 0.567 nan 8.380 nan 0.000 0.582 153 A N 0.554 123.313 122.820 -0.100 0.000 2.327 153 A HA 0.553 4.875 4.320 0.002 0.000 0.283 153 A C 0.323 177.874 177.584 -0.055 0.000 1.127 153 A CA -0.326 51.665 52.037 -0.078 0.000 0.810 153 A CB 0.731 19.668 19.000 -0.105 0.000 1.066 153 A HN 0.225 nan 8.150 nan 0.000 0.492 154 L N 2.047 123.256 121.223 -0.023 0.000 2.290 154 L HA 0.264 4.606 4.340 0.002 0.000 0.284 154 L C -0.031 176.854 176.870 0.024 0.000 1.078 154 L CA 0.094 54.940 54.840 0.009 0.000 0.815 154 L CB 1.025 43.090 42.059 0.009 0.000 1.162 154 L HN 0.653 nan 8.230 nan 0.000 0.435 155 Q N 2.834 122.676 119.800 0.070 0.000 2.259 155 Q HA 0.443 4.784 4.340 0.002 0.000 0.249 155 Q C -0.692 175.353 176.000 0.075 0.000 0.914 155 Q CA -0.120 55.724 55.803 0.068 0.000 0.904 155 Q CB 1.716 30.514 28.738 0.100 0.000 1.213 155 Q HN 0.574 nan 8.270 nan 0.000 0.428 156 S N -0.500 115.227 115.700 0.045 0.000 2.603 156 S HA 0.554 5.026 4.470 0.002 0.000 0.274 156 S C 0.265 174.883 174.600 0.029 0.000 1.168 156 S CA 0.343 58.570 58.200 0.044 0.000 0.963 156 S CB 0.878 64.099 63.200 0.034 0.000 1.078 156 S HN 0.849 nan 8.310 nan 0.000 0.477 157 G N 3.832 112.651 108.800 0.032 0.000 2.175 157 G HA2 -0.244 3.717 3.960 0.002 0.000 0.244 157 G HA3 -0.244 3.717 3.960 0.002 0.000 0.244 157 G C 0.033 174.937 174.900 0.007 0.000 0.982 157 G CA 0.517 45.629 45.100 0.020 0.000 0.641 157 G HN 1.044 nan 8.290 nan 0.000 0.527 158 N N 0.203 118.899 118.700 -0.006 0.000 2.338 158 N HA 0.435 5.176 4.740 0.002 0.000 0.251 158 N C 0.188 175.650 175.510 -0.080 0.000 1.199 158 N CA 0.505 53.531 53.050 -0.040 0.000 0.879 158 N CB 0.501 38.955 38.487 -0.055 0.000 1.159 158 N HN 0.832 nan 8.380 nan 0.000 0.514 159 S N -1.095 114.588 115.700 -0.029 0.000 2.595 159 S HA 0.623 5.094 4.470 0.002 0.000 0.281 159 S C -1.067 173.564 174.600 0.051 0.000 1.117 159 S CA -0.823 57.368 58.200 -0.015 0.000 0.873 159 S CB 2.323 65.554 63.200 0.052 0.000 1.108 159 S HN 0.114 nan 8.310 nan 0.000 0.477 160 Q N 0.265 120.111 119.800 0.076 0.000 2.315 160 Q HA 0.456 4.797 4.340 0.002 0.000 0.273 160 Q C -1.377 174.696 176.000 0.121 0.000 1.053 160 Q CA -0.483 55.369 55.803 0.083 0.000 0.817 160 Q CB 2.840 31.608 28.738 0.051 0.000 1.326 160 Q HN 0.762 nan 8.270 nan 0.000 0.423 161 E N 0.507 120.778 120.200 0.117 0.000 2.232 161 E HA 0.677 5.028 4.350 0.002 0.000 0.264 161 E C -1.092 175.572 176.600 0.107 0.000 0.973 161 E CA -0.588 55.890 56.400 0.130 0.000 0.849 161 E CB 2.208 31.983 29.700 0.125 0.000 1.198 161 E HN 0.273 nan 8.360 nan 0.000 0.407 162 S N 0.465 116.236 115.700 0.119 0.000 2.543 162 S HA 0.471 4.943 4.470 0.002 0.000 0.271 162 S C -1.569 173.108 174.600 0.128 0.000 1.148 162 S CA -0.618 57.645 58.200 0.105 0.000 0.914 162 S CB 1.335 64.591 63.200 0.093 0.000 1.096 162 S HN 0.222 nan 8.310 nan 0.000 0.471 163 V N 3.309 123.294 119.914 0.118 0.000 2.735 163 V HA 0.621 4.742 4.120 0.002 0.000 0.310 163 V C 0.600 176.773 176.094 0.131 0.000 1.061 163 V CA -0.810 61.575 62.300 0.143 0.000 0.913 163 V CB 2.043 33.937 31.823 0.118 0.000 1.005 163 V HN 1.008 nan 8.190 nan 0.000 0.428 164 T N 0.417 115.062 114.554 0.151 0.000 2.770 164 T HA 0.461 4.812 4.350 0.002 0.000 0.281 164 T C -0.153 174.661 174.700 0.191 0.000 0.981 164 T CA -0.693 61.483 62.100 0.128 0.000 0.955 164 T CB 0.969 69.886 68.868 0.082 0.000 1.060 164 T HN 0.573 nan 8.240 nan 0.000 0.531 165 E N 0.668 120.944 120.200 0.126 0.000 2.277 165 E HA 0.149 4.501 4.350 0.002 0.000 0.274 165 E C 0.056 176.664 176.600 0.014 0.000 1.022 165 E CA -0.459 56.026 56.400 0.141 0.000 0.853 165 E CB 1.098 30.844 29.700 0.076 0.000 1.086 165 E HN 0.696 nan 8.360 nan 0.000 0.397 166 Q N 1.394 121.151 119.800 -0.073 0.000 2.310 166 Q HA -0.138 4.203 4.340 0.002 0.000 0.315 166 Q C -0.645 175.174 176.000 -0.302 0.000 1.081 166 Q CA 0.528 56.006 55.803 -0.542 0.000 0.981 166 Q CB 0.364 28.838 28.738 -0.441 0.000 1.184 166 Q HN 0.341 nan 8.270 nan 0.000 0.389 167 D N 0.870 121.069 120.400 -0.336 0.000 2.383 167 D HA -0.002 4.640 4.640 0.002 0.000 0.252 167 D C 0.821 177.009 176.300 -0.187 0.000 1.166 167 D CA 0.419 54.297 54.000 -0.204 0.000 0.879 167 D CB 0.852 41.542 40.800 -0.183 0.000 1.164 167 D HN 0.581 nan 8.370 nan 0.000 0.462 168 S N 3.031 118.653 115.700 -0.131 0.000 2.500 168 S HA -0.164 4.307 4.470 0.002 0.000 0.239 168 S C 1.048 175.578 174.600 -0.116 0.000 0.989 168 S CA 0.847 58.977 58.200 -0.117 0.000 0.951 168 S CB -0.058 63.097 63.200 -0.075 0.000 0.759 168 S HN 0.570 nan 8.310 nan 0.000 0.523 169 K N -0.145 120.187 120.400 -0.113 0.000 2.474 169 K HA 0.291 4.612 4.320 0.002 0.000 0.204 169 K C 0.692 177.222 176.600 -0.117 0.000 1.220 169 K CA 0.502 56.729 56.287 -0.100 0.000 0.966 169 K CB 0.209 32.666 32.500 -0.072 0.000 1.049 169 K HN 0.165 nan 8.250 nan 0.000 0.554 170 D N 0.605 120.922 120.400 -0.138 0.000 2.323 170 D HA 0.072 4.714 4.640 0.002 0.000 0.218 170 D C -0.038 176.134 176.300 -0.214 0.000 0.973 170 D CA 0.605 54.516 54.000 -0.148 0.000 0.890 170 D CB 0.519 41.240 40.800 -0.132 0.000 1.011 170 D HN -0.108 nan 8.370 nan 0.000 0.499 171 S N -0.800 114.739 115.700 -0.268 0.000 3.482 171 S HA -0.152 4.319 4.470 0.002 0.000 0.294 171 S C 0.309 174.669 174.600 -0.399 0.000 1.244 171 S CA 0.824 58.808 58.200 -0.361 0.000 0.911 171 S CB -2.133 60.831 63.200 -0.394 0.000 1.070 171 S HN 0.531 nan 8.310 nan 0.000 0.614 172 T N -1.202 113.136 114.554 -0.361 0.000 2.948 172 T HA 0.811 5.163 4.350 0.002 0.000 0.285 172 T C -0.453 173.886 174.700 -0.601 0.000 1.019 172 T CA -0.653 61.254 62.100 -0.323 0.000 1.013 172 T CB 1.318 70.089 68.868 -0.162 0.000 1.117 172 T HN 0.149 nan 8.240 nan 0.000 0.533 173 Y N -0.755 119.281 120.300 -0.440 0.000 2.598 173 Y HA 0.698 5.249 4.550 0.002 0.000 0.340 173 Y C 0.344 175.782 175.900 -0.771 0.000 1.038 173 Y CA -0.929 56.821 58.100 -0.584 0.000 1.100 173 Y CB 2.622 40.649 38.460 -0.722 0.000 1.281 173 Y HN 0.782 nan 8.280 nan 0.000 0.488 174 S N 1.535 117.160 115.700 -0.125 0.000 2.549 174 S HA 0.687 5.159 4.470 0.002 0.000 0.280 174 S C -1.778 173.029 174.600 0.345 0.000 1.109 174 S CA -0.731 57.582 58.200 0.189 0.000 0.905 174 S CB 1.881 65.168 63.200 0.145 0.000 1.081 174 S HN 0.570 nan 8.310 nan 0.000 0.477 175 L N 1.549 123.071 121.223 0.498 0.000 2.401 175 L HA 0.827 5.168 4.340 0.002 0.000 0.266 175 L C -0.817 176.201 176.870 0.246 0.000 0.991 175 L CA -0.136 54.911 54.840 0.345 0.000 0.818 175 L CB 2.119 44.394 42.059 0.359 0.000 1.321 175 L HN 0.649 nan 8.230 nan 0.000 0.413 176 S N 1.957 117.779 115.700 0.203 0.000 2.502 176 S HA 0.653 5.124 4.470 0.002 0.000 0.304 176 S C -1.157 173.570 174.600 0.211 0.000 1.097 176 S CA -0.403 57.918 58.200 0.203 0.000 1.045 176 S CB 1.522 64.822 63.200 0.167 0.000 1.019 176 S HN 0.652 nan 8.310 nan 0.000 0.481 177 S N 3.031 118.897 115.700 0.277 0.000 2.561 177 S HA 0.687 5.158 4.470 0.002 0.000 0.303 177 S C -1.051 173.825 174.600 0.461 0.000 1.110 177 S CA -0.428 57.990 58.200 0.364 0.000 1.034 177 S CB 1.151 64.615 63.200 0.441 0.000 1.010 177 S HN 0.683 nan 8.310 nan 0.000 0.482 178 T N 5.203 119.923 114.554 0.277 0.000 2.791 178 T HA 0.426 4.777 4.350 0.002 0.000 0.288 178 T C -0.667 173.957 174.700 -0.127 0.000 0.999 178 T CA -0.428 61.739 62.100 0.112 0.000 0.952 178 T CB 0.922 69.822 68.868 0.054 0.000 0.938 178 T HN 0.568 nan 8.240 nan 0.000 0.444 179 L N 3.879 124.801 121.223 -0.502 0.000 2.276 179 L HA 0.620 4.961 4.340 0.002 0.000 0.286 179 L C -0.314 176.328 176.870 -0.381 0.000 1.061 179 L CA 0.314 54.706 54.840 -0.747 0.000 0.807 179 L CB 1.011 42.119 42.059 -1.585 0.000 1.177 179 L HN 0.563 nan 8.230 nan 0.000 0.429 180 T N 6.648 121.060 114.554 -0.236 0.000 2.786 180 T HA 0.683 5.034 4.350 0.002 0.000 0.283 180 T C -0.391 174.255 174.700 -0.090 0.000 0.992 180 T CA -0.314 61.700 62.100 -0.144 0.000 0.954 180 T CB 0.841 69.652 68.868 -0.095 0.000 0.934 180 T HN 0.488 nan 8.240 nan 0.000 0.440 181 L N 1.633 122.818 121.223 -0.064 0.000 2.303 181 L HA 0.677 5.018 4.340 0.002 0.000 0.256 181 L C 0.505 177.384 176.870 0.014 0.000 1.034 181 L CA -1.257 53.590 54.840 0.013 0.000 0.832 181 L CB 2.123 44.249 42.059 0.112 0.000 1.403 181 L HN 0.672 nan 8.230 nan 0.000 0.419 182 S N -0.733 115.000 115.700 0.054 0.000 2.617 182 S HA 0.182 4.653 4.470 0.002 0.000 0.269 182 S C 0.668 175.322 174.600 0.090 0.000 1.292 182 S CA -0.316 57.912 58.200 0.047 0.000 1.010 182 S CB 1.493 64.723 63.200 0.050 0.000 0.944 182 S HN 0.735 nan 8.310 nan 0.000 0.536 183 K N 1.397 121.838 120.400 0.067 0.000 2.097 183 K HA -0.017 4.304 4.320 0.002 0.000 0.205 183 K C 1.988 178.681 176.600 0.155 0.000 1.050 183 K CA 1.361 57.717 56.287 0.114 0.000 0.938 183 K CB -0.938 31.599 32.500 0.061 0.000 0.718 183 K HN 0.691 nan 8.250 nan 0.000 0.442 184 A N 1.863 124.741 122.820 0.097 0.000 1.837 184 A HA -0.304 4.017 4.320 0.002 0.000 0.216 184 A C 2.125 179.764 177.584 0.092 0.000 1.210 184 A CA 2.146 54.227 52.037 0.073 0.000 0.632 184 A CB -1.419 17.610 19.000 0.048 0.000 0.843 184 A HN 0.609 nan 8.150 nan 0.000 0.448 185 D N -1.986 118.480 120.400 0.110 0.000 2.191 185 D HA -0.254 4.388 4.640 0.002 0.000 0.190 185 D C 1.723 178.177 176.300 0.256 0.000 1.007 185 D CA 2.280 56.374 54.000 0.156 0.000 0.865 185 D CB -0.252 40.654 40.800 0.177 0.000 0.929 185 D HN 0.571 nan 8.370 nan 0.000 0.447 186 Y N 1.639 122.038 120.300 0.165 0.000 2.274 186 Y HA -0.121 4.430 4.550 0.002 0.000 0.290 186 Y C 1.806 177.846 175.900 0.232 0.000 1.145 186 Y CA 1.474 59.715 58.100 0.236 0.000 1.203 186 Y CB -0.053 38.446 38.460 0.065 0.000 0.984 186 Y HN 0.017 nan 8.280 nan 0.000 0.533 187 E N -0.008 120.222 120.200 0.049 0.000 2.494 187 E HA -0.037 4.315 4.350 0.002 0.000 0.193 187 E C 0.941 177.467 176.600 -0.123 0.000 1.074 187 E CA 0.185 56.544 56.400 -0.069 0.000 0.867 187 E CB 0.021 29.740 29.700 0.032 0.000 0.924 187 E HN 0.529 nan 8.360 nan 0.000 0.502 188 K N 0.551 120.822 120.400 -0.215 0.000 2.397 188 K HA 0.155 4.477 4.320 0.002 0.000 0.202 188 K C -0.235 175.927 176.600 -0.729 0.000 1.022 188 K CA 0.232 56.254 56.287 -0.442 0.000 1.141 188 K CB 0.436 32.610 32.500 -0.544 0.000 0.857 188 K HN 0.196 nan 8.250 nan 0.000 0.514 189 H N -1.275 117.751 119.070 -0.073 0.000 2.985 189 H HA 0.292 4.849 4.556 0.002 0.000 0.360 189 H C 0.408 175.653 175.328 -0.139 0.000 1.221 189 H CA -0.894 55.066 56.048 -0.147 0.000 1.121 189 H CB 1.817 31.411 29.762 -0.281 0.000 1.854 189 H HN -0.271 nan 8.280 nan 0.000 0.551 190 K N 0.406 120.775 120.400 -0.051 0.000 2.312 190 K HA 0.206 4.527 4.320 0.002 0.000 0.206 190 K C -0.160 176.372 176.600 -0.113 0.000 1.121 190 K CA 0.430 56.692 56.287 -0.041 0.000 0.923 190 K CB 0.875 33.356 32.500 -0.031 0.000 1.162 190 K HN 0.148 nan 8.250 nan 0.000 0.478 191 V N 3.313 123.070 119.914 -0.261 0.000 2.348 191 V HA 0.191 4.312 4.120 0.002 0.000 0.270 191 V C -0.985 174.778 176.094 -0.553 0.000 1.037 191 V CA -0.561 61.555 62.300 -0.305 0.000 0.872 191 V CB -0.098 31.614 31.823 -0.184 0.000 1.002 191 V HN 0.106 nan 8.190 nan 0.000 0.464 192 Y N 3.270 123.308 120.300 -0.437 0.000 2.335 192 Y HA 0.553 5.104 4.550 0.002 0.000 0.339 192 Y C 0.498 176.271 175.900 -0.211 0.000 0.987 192 Y CA -0.545 57.337 58.100 -0.363 0.000 1.140 192 Y CB 1.343 39.378 38.460 -0.708 0.000 1.173 192 Y HN 0.641 nan 8.280 nan 0.000 0.486 193 E N 2.037 122.282 120.200 0.076 0.000 2.248 193 E HA 0.467 4.818 4.350 0.002 0.000 0.267 193 E C -1.465 175.100 176.600 -0.058 0.000 0.877 193 E CA -0.853 55.557 56.400 0.017 0.000 0.759 193 E CB 2.043 31.715 29.700 -0.047 0.000 1.182 193 E HN 0.537 nan 8.360 nan 0.000 0.418 194 c N 3.403 121.857 118.600 -0.244 0.000 2.291 194 c HA 0.345 4.917 4.570 0.002 0.000 0.322 194 c C -0.304 173.576 174.090 -0.350 0.000 1.205 194 c CA -0.399 55.582 56.329 -0.579 0.000 1.495 194 c CB -0.466 41.606 42.510 -0.730 0.000 2.127 194 c HN 0.859 nan 8.230 nan 0.000 0.452 195 E N 4.470 124.486 120.200 -0.308 0.000 2.174 195 E HA 0.569 4.920 4.350 0.002 0.000 0.282 195 E C -1.227 175.250 176.600 -0.205 0.000 0.992 195 E CA -0.314 55.966 56.400 -0.201 0.000 0.803 195 E CB 1.296 30.914 29.700 -0.136 0.000 1.090 195 E HN 0.631 nan 8.360 nan 0.000 0.396 196 V N 4.309 124.118 119.914 -0.175 0.000 2.409 196 V HA 0.287 4.408 4.120 0.002 0.000 0.291 196 V C -0.297 175.729 176.094 -0.113 0.000 1.020 196 V CA -0.650 61.551 62.300 -0.166 0.000 0.848 196 V CB 1.892 33.596 31.823 -0.198 0.000 0.990 196 V HN 0.724 nan 8.190 nan 0.000 0.430 197 T N 5.167 119.666 114.554 -0.092 0.000 2.772 197 T HA 0.506 4.857 4.350 0.002 0.000 0.288 197 T C -0.661 174.031 174.700 -0.014 0.000 0.994 197 T CA -0.239 61.828 62.100 -0.054 0.000 0.951 197 T CB 0.258 69.093 68.868 -0.055 0.000 0.933 197 T HN 0.758 nan 8.240 nan 0.000 0.447 198 H N 1.777 120.779 119.070 -0.113 0.000 2.980 198 H HA 0.277 4.835 4.556 0.002 0.000 0.367 198 H C 0.435 175.732 175.328 -0.052 0.000 1.206 198 H CA -0.552 55.433 56.048 -0.104 0.000 1.126 198 H CB 2.084 31.753 29.762 -0.156 0.000 1.838 198 H HN 0.556 nan 8.280 nan 0.000 0.552 199 Q N 1.760 121.153 119.800 -0.678 0.000 2.226 199 Q HA -0.044 4.297 4.340 0.002 0.000 0.204 199 Q C 1.140 177.087 176.000 -0.088 0.000 0.975 199 Q CA 1.525 57.110 55.803 -0.363 0.000 0.866 199 Q CB -0.080 28.393 28.738 -0.442 0.000 0.915 199 Q HN 0.785 nan 8.270 nan 0.000 0.440 200 G N -0.024 108.867 108.800 0.153 0.000 3.314 200 G HA2 0.260 4.221 3.960 0.002 0.000 0.238 200 G HA3 0.260 4.221 3.960 0.002 0.000 0.238 200 G C -0.068 174.918 174.900 0.143 0.000 1.184 200 G CA -0.215 45.010 45.100 0.208 0.000 0.806 200 G HN 0.080 nan 8.290 nan 0.000 0.536 201 L N 0.254 121.537 121.223 0.099 0.000 2.356 201 L HA 0.274 4.615 4.340 0.002 0.000 0.277 201 L C 1.170 178.048 176.870 0.013 0.000 0.996 201 L CA -0.650 54.216 54.840 0.044 0.000 0.822 201 L CB 2.081 44.159 42.059 0.031 0.000 1.256 201 L HN 0.007 nan 8.230 nan 0.000 0.413 202 S N 0.787 116.490 115.700 0.005 0.000 2.368 202 S HA -0.075 4.396 4.470 0.002 0.000 0.225 202 S C 0.682 175.275 174.600 -0.013 0.000 1.030 202 S CA 1.255 59.453 58.200 -0.004 0.000 0.999 202 S CB 0.002 63.200 63.200 -0.004 0.000 0.844 202 S HN 0.814 nan 8.310 nan 0.000 0.459 203 S N -0.000 115.690 115.700 -0.017 0.000 2.627 203 S HA 0.626 5.097 4.470 0.002 0.000 0.283 203 S C -3.402 171.179 174.600 -0.032 0.000 1.127 203 S CA -1.887 56.299 58.200 -0.025 0.000 0.863 203 S CB 1.194 64.379 63.200 -0.025 0.000 1.121 203 S HN -0.137 nan 8.310 nan 0.000 0.479 204 P HA 0.236 nan 4.420 nan 0.000 0.265 204 P C -0.786 176.475 177.300 -0.065 0.000 1.193 204 P CA -0.263 62.804 63.100 -0.055 0.000 0.765 204 P CB 0.499 32.164 31.700 -0.057 0.000 0.823 205 V N 3.938 123.802 119.914 -0.083 0.000 2.547 205 V HA 0.529 4.650 4.120 0.002 0.000 0.299 205 V C -0.541 175.485 176.094 -0.113 0.000 1.040 205 V CA 0.045 62.288 62.300 -0.094 0.000 0.913 205 V CB 1.695 33.455 31.823 -0.106 0.000 0.992 205 V HN 0.512 nan 8.190 nan 0.000 0.449 206 T N 6.944 121.436 114.554 -0.103 0.000 2.848 206 T HA 0.551 4.902 4.350 0.002 0.000 0.285 206 T C -0.935 173.707 174.700 -0.096 0.000 0.995 206 T CA -0.723 61.312 62.100 -0.108 0.000 0.970 206 T CB 1.299 70.115 68.868 -0.086 0.000 0.976 206 T HN 0.623 nan 8.240 nan 0.000 0.441 207 K N 2.489 122.827 120.400 -0.103 0.000 2.292 207 K HA 0.789 5.110 4.320 0.002 0.000 0.257 207 K C -0.462 176.141 176.600 0.005 0.000 0.940 207 K CA -0.672 55.578 56.287 -0.063 0.000 0.811 207 K CB 2.049 34.490 32.500 -0.097 0.000 1.120 207 K HN 0.826 nan 8.250 nan 0.000 0.428 208 S N 1.138 116.879 115.700 0.069 0.000 2.671 208 S HA 0.825 5.296 4.470 0.002 0.000 0.277 208 S C -0.917 173.849 174.600 0.277 0.000 1.165 208 S CA -1.026 57.250 58.200 0.127 0.000 0.822 208 S CB 1.234 64.444 63.200 0.017 0.000 1.150 208 S HN 0.523 nan 8.310 nan 0.000 0.479 209 F N -1.258 118.774 119.950 0.136 0.000 2.654 209 F HA 0.775 5.303 4.527 0.002 0.000 0.308 209 F C -1.581 174.325 175.800 0.176 0.000 1.108 209 F CA -1.040 57.044 58.000 0.140 0.000 0.957 209 F CB 0.917 40.009 39.000 0.153 0.000 1.309 209 F HN 0.489 nan 8.300 nan 0.000 0.446 210 N N 1.704 120.591 118.700 0.311 0.000 2.425 210 N HA 0.323 5.065 4.740 0.002 0.000 0.268 210 N C -1.004 174.713 175.510 0.345 0.000 0.991 210 N CA -0.787 52.379 53.050 0.193 0.000 0.931 210 N CB 1.376 39.937 38.487 0.124 0.000 1.130 210 N HN 0.708 nan 8.380 nan 0.000 0.493 211 R N 2.129 122.816 120.500 0.311 0.000 2.489 211 R HA 0.279 4.620 4.340 0.002 0.000 0.287 211 R C 0.816 177.222 176.300 0.178 0.000 1.053 211 R CA 1.176 57.464 56.100 0.313 0.000 1.036 211 R CB -0.102 30.256 30.300 0.097 0.000 0.966 211 R HN 0.815 nan 8.270 nan 0.000 0.432 212 G N 3.157 112.062 108.800 0.174 0.000 2.659 212 G HA2 -0.257 3.705 3.960 0.002 0.000 0.212 212 G HA3 -0.257 3.705 3.960 0.002 0.000 0.212 212 G C -0.413 174.549 174.900 0.104 0.000 1.226 212 G CA -0.050 45.116 45.100 0.111 0.000 0.739 212 G HN 0.671 nan 8.290 nan 0.000 0.528 213 E N 1.667 121.937 120.200 0.117 0.000 2.905 213 E HA 0.223 4.574 4.350 0.002 0.000 0.240 213 E C 0.308 176.959 176.600 0.085 0.000 0.990 213 E CA 1.087 57.546 56.400 0.097 0.000 0.954 213 E CB -0.003 29.765 29.700 0.113 0.000 0.908 213 E HN 0.528 nan 8.360 nan 0.000 0.532 214 C N 0.000 119.338 119.300 0.063 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.049 59.018 0.052 0.000 1.963 214 C CB 0.000 27.767 27.740 0.046 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568