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 1kn2_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPLT LSVTIGQPAS IScKSSSNGK TYLNWLLQRP GQSPKRLIHL DATA SEQUENCE VSKLDSGVPD RITGSGSGTD FTLKISRVEA ADLGVYYcVQ GTHFPYTFGG DATA SEQUENCE GTKLEILRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.297 176.300 -0.005 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 I N 1.195 121.768 120.570 0.005 0.000 2.471 2 I HA 0.178 4.348 4.170 0.000 0.000 0.286 2 I C 0.413 176.546 176.117 0.028 0.000 1.079 2 I CA -0.315 60.993 61.300 0.014 0.000 1.398 2 I CB 0.409 38.448 38.000 0.065 0.000 1.403 2 I HN 0.131 nan 8.210 nan 0.000 0.530 3 V N 7.574 127.505 119.914 0.030 0.000 2.432 3 V HA 0.332 4.453 4.120 0.000 0.000 0.275 3 V C 0.433 176.557 176.094 0.050 0.000 1.043 3 V CA -0.550 61.773 62.300 0.040 0.000 0.925 3 V CB 1.368 33.212 31.823 0.035 0.000 0.985 3 V HN 0.538 nan 8.190 nan 0.000 0.466 4 M N 3.971 123.605 119.600 0.056 0.000 2.114 4 M HA 0.398 4.878 4.480 0.000 0.000 0.332 4 M C -0.252 176.092 176.300 0.074 0.000 1.014 4 M CA -0.170 55.165 55.300 0.057 0.000 0.956 4 M CB 1.289 33.909 32.600 0.034 0.000 1.551 4 M HN 0.533 nan 8.290 nan 0.000 0.427 5 T N 3.759 118.361 114.554 0.080 0.000 2.770 5 T HA 0.481 4.831 4.350 0.000 0.000 0.283 5 T C -0.015 174.747 174.700 0.104 0.000 0.988 5 T CA -0.540 61.610 62.100 0.085 0.000 0.957 5 T CB 1.394 70.305 68.868 0.072 0.000 0.930 5 T HN 0.497 nan 8.240 nan 0.000 0.443 6 Q N 1.859 121.726 119.800 0.111 0.000 2.274 6 Q HA 0.697 5.037 4.340 0.000 0.000 0.260 6 Q C -0.477 175.590 176.000 0.110 0.000 0.974 6 Q CA -0.804 55.082 55.803 0.139 0.000 0.876 6 Q CB 1.830 30.664 28.738 0.160 0.000 1.297 6 Q HN 0.806 nan 8.270 nan 0.000 0.446 7 S N 1.176 116.945 115.700 0.115 0.000 2.533 7 S HA 0.667 5.137 4.470 0.000 0.000 0.271 7 S C -2.869 171.772 174.600 0.070 0.000 1.143 7 S CA -1.291 56.956 58.200 0.077 0.000 0.891 7 S CB 2.157 65.395 63.200 0.062 0.000 1.105 7 S HN 0.343 nan 8.310 nan 0.000 0.468 8 P HA 0.268 nan 4.420 nan 0.000 0.279 8 P C 0.581 177.905 177.300 0.039 0.000 1.282 8 P CA -0.733 62.388 63.100 0.035 0.000 0.788 8 P CB 0.689 32.401 31.700 0.020 0.000 1.139 9 L N -0.637 120.604 121.223 0.030 0.000 2.109 9 L HA 0.023 4.364 4.340 0.000 0.000 0.207 9 L C 1.252 178.136 176.870 0.023 0.000 1.086 9 L CA 2.076 56.931 54.840 0.026 0.000 0.760 9 L CB -1.096 40.973 42.059 0.018 0.000 0.910 9 L HN 0.605 nan 8.230 nan 0.000 0.437 10 T N -1.461 113.106 114.554 0.022 0.000 2.916 10 T HA 0.603 4.953 4.350 0.000 0.000 0.305 10 T C -0.853 173.862 174.700 0.026 0.000 1.119 10 T CA -0.797 61.319 62.100 0.028 0.000 1.008 10 T CB 2.319 71.201 68.868 0.024 0.000 1.129 10 T HN -0.030 nan 8.240 nan 0.000 0.480 11 L N -1.413 119.829 121.223 0.032 0.000 2.455 11 L HA 0.905 5.245 4.340 0.000 0.000 0.264 11 L C -0.411 176.484 176.870 0.042 0.000 0.968 11 L CA -1.180 53.673 54.840 0.023 0.000 0.827 11 L CB 1.711 43.767 42.059 -0.006 0.000 1.317 11 L HN 0.709 nan 8.230 nan 0.000 0.407 12 S N 1.741 117.472 115.700 0.051 0.000 2.438 12 S HA 0.892 5.362 4.470 0.000 0.000 0.316 12 S C -0.701 173.930 174.600 0.052 0.000 1.084 12 S CA -0.323 57.926 58.200 0.081 0.000 1.107 12 S CB 0.687 63.957 63.200 0.115 0.000 0.981 12 S HN 0.546 nan 8.310 nan 0.000 0.466 13 V N 4.167 124.102 119.914 0.035 0.000 2.789 13 V HA 0.546 4.666 4.120 0.000 0.000 0.311 13 V C 0.374 176.466 176.094 -0.004 0.000 1.073 13 V CA -0.980 61.324 62.300 0.007 0.000 0.921 13 V CB 2.243 34.055 31.823 -0.017 0.000 1.009 13 V HN 0.905 nan 8.190 nan 0.000 0.426 14 T N 1.764 116.310 114.554 -0.013 0.000 2.910 14 T HA 0.597 4.947 4.350 0.000 0.000 0.293 14 T C 0.094 174.775 174.700 -0.032 0.000 1.015 14 T CA -0.467 61.615 62.100 -0.030 0.000 1.094 14 T CB 0.587 69.439 68.868 -0.028 0.000 0.968 14 T HN 0.415 nan 8.240 nan 0.000 0.521 15 I N 2.860 123.406 120.570 -0.040 0.000 2.821 15 I HA 0.219 4.390 4.170 0.000 0.000 0.294 15 I C 1.658 177.757 176.117 -0.030 0.000 1.210 15 I CA 1.481 62.760 61.300 -0.035 0.000 1.430 15 I CB -0.206 37.770 38.000 -0.040 0.000 1.356 15 I HN 1.174 nan 8.210 nan 0.000 0.563 16 G N 4.076 112.859 108.800 -0.028 0.000 2.213 16 G HA2 -0.171 3.789 3.960 0.000 0.000 0.226 16 G HA3 -0.171 3.789 3.960 0.000 0.000 0.226 16 G C 0.198 175.082 174.900 -0.028 0.000 0.992 16 G CA -0.536 44.548 45.100 -0.026 0.000 0.632 16 G HN 0.507 nan 8.290 nan 0.000 0.511 17 Q N 1.045 120.828 119.800 -0.030 0.000 2.205 17 Q HA 0.548 4.888 4.340 0.000 0.000 0.249 17 Q C -2.270 173.705 176.000 -0.042 0.000 0.948 17 Q CA -1.766 54.018 55.803 -0.031 0.000 0.895 17 Q CB 1.996 30.718 28.738 -0.026 0.000 1.249 17 Q HN 0.355 nan 8.270 nan 0.000 0.458 18 P HA 0.438 nan 4.420 nan 0.000 0.279 18 P C -1.500 175.756 177.300 -0.074 0.000 1.252 18 P CA -0.342 62.721 63.100 -0.061 0.000 0.811 18 P CB 1.177 32.843 31.700 -0.055 0.000 1.035 19 A N 1.045 123.803 122.820 -0.104 0.000 2.549 19 A HA 0.679 4.999 4.320 0.000 0.000 0.297 19 A C -0.785 176.701 177.584 -0.164 0.000 1.061 19 A CA -0.462 51.499 52.037 -0.126 0.000 0.690 19 A CB 1.285 20.194 19.000 -0.152 0.000 1.287 19 A HN 0.609 nan 8.150 nan 0.000 0.402 20 S N 0.876 116.485 115.700 -0.152 0.000 2.548 20 S HA 0.808 5.279 4.470 0.000 0.000 0.276 20 S C -0.978 173.533 174.600 -0.150 0.000 1.129 20 S CA -0.517 57.581 58.200 -0.170 0.000 0.931 20 S CB 0.921 64.050 63.200 -0.117 0.000 1.068 20 S HN 0.688 nan 8.310 nan 0.000 0.480 21 I N 2.085 122.537 120.570 -0.197 0.000 2.474 21 I HA 0.561 4.731 4.170 0.000 0.000 0.294 21 I C 0.065 176.207 176.117 0.043 0.000 1.005 21 I CA -0.639 60.605 61.300 -0.093 0.000 1.113 21 I CB 2.242 40.149 38.000 -0.156 0.000 1.289 21 I HN 0.732 nan 8.210 nan 0.000 0.436 22 S N 4.422 120.215 115.700 0.154 0.000 2.549 22 S HA 0.600 5.070 4.470 0.000 0.000 0.297 22 S C -1.098 173.706 174.600 0.340 0.000 1.115 22 S CA -0.418 57.919 58.200 0.229 0.000 1.059 22 S CB 1.401 64.676 63.200 0.126 0.000 1.046 22 S HN 0.760 nan 8.310 nan 0.000 0.506 23 c N 5.942 124.768 118.600 0.376 0.000 2.516 23 c HA 0.692 5.262 4.570 0.000 0.000 0.338 23 c C -1.097 173.151 174.090 0.263 0.000 1.132 23 c CA -0.708 55.791 56.329 0.282 0.000 1.310 23 c CB 0.725 43.329 42.510 0.157 0.000 1.898 23 c HN 0.890 nan 8.230 nan 0.000 0.452 24 K N 3.271 123.779 120.400 0.179 0.000 2.259 24 K HA 0.665 4.985 4.320 0.000 0.000 0.252 24 K C -0.322 176.365 176.600 0.145 0.000 0.936 24 K CA 0.025 56.406 56.287 0.155 0.000 0.810 24 K CB 2.281 34.840 32.500 0.097 0.000 1.143 24 K HN 0.917 nan 8.250 nan 0.000 0.427 25 S N -0.162 115.638 115.700 0.166 0.000 2.568 25 S HA 0.232 4.702 4.470 0.000 0.000 0.302 25 S C 0.959 175.618 174.600 0.098 0.000 1.082 25 S CA -0.583 57.698 58.200 0.136 0.000 1.009 25 S CB 1.572 64.884 63.200 0.187 0.000 1.069 25 S HN 0.545 nan 8.310 nan 0.000 0.500 26 S N 0.655 116.396 115.700 0.068 0.000 2.489 26 S HA 0.001 4.471 4.470 0.000 0.000 0.228 26 S C 1.233 175.850 174.600 0.029 0.000 0.995 26 S CA 0.726 58.950 58.200 0.040 0.000 0.934 26 S CB -0.577 62.635 63.200 0.021 0.000 0.771 26 S HN 1.266 nan 8.310 nan 0.000 0.522 27 S N 0.776 116.499 115.700 0.038 0.000 2.615 27 S HA 0.102 4.572 4.470 0.000 0.000 0.277 27 S C 0.872 175.488 174.600 0.027 0.000 1.068 27 S CA 0.043 58.265 58.200 0.037 0.000 1.315 27 S CB -0.679 62.550 63.200 0.048 0.000 1.193 27 S HN 0.544 nan 8.310 nan 0.000 0.656 28 N N 1.989 120.704 118.700 0.025 0.000 2.270 28 N HA 0.314 5.054 4.740 0.000 0.000 0.198 28 N C 1.291 176.791 175.510 -0.017 0.000 1.117 28 N CA 0.738 53.798 53.050 0.016 0.000 0.845 28 N CB -0.058 38.453 38.487 0.042 0.000 0.980 28 N HN 0.784 nan 8.380 nan 0.000 0.486 29 G N -0.449 108.332 108.800 -0.032 0.000 2.176 29 G HA2 -0.308 3.652 3.960 0.000 0.000 0.253 29 G HA3 -0.308 3.652 3.960 0.000 0.000 0.253 29 G C -0.063 174.779 174.900 -0.097 0.000 0.979 29 G CA 0.394 45.466 45.100 -0.046 0.000 0.641 29 G HN 0.507 nan 8.290 nan 0.000 0.530 30 K N 0.559 120.850 120.400 -0.182 0.000 2.098 30 K HA 0.686 5.006 4.320 0.000 0.000 0.258 30 K C -0.125 176.211 176.600 -0.441 0.000 0.973 30 K CA 0.018 56.098 56.287 -0.344 0.000 0.898 30 K CB 1.200 33.369 32.500 -0.552 0.000 1.057 30 K HN 0.026 nan 8.250 nan 0.000 0.447 31 T N 2.878 117.192 114.554 -0.400 0.000 2.842 31 T HA 0.248 4.598 4.350 0.000 0.000 0.308 31 T C -0.903 173.586 174.700 -0.352 0.000 1.041 31 T CA -0.425 61.505 62.100 -0.282 0.000 0.964 31 T CB -0.065 68.775 68.868 -0.046 0.000 0.972 31 T HN 0.334 nan 8.240 nan 0.000 0.460 32 Y N 3.949 124.165 120.300 -0.140 0.000 2.636 32 Y HA 0.330 4.880 4.550 0.000 0.000 0.334 32 Y C 0.333 176.062 175.900 -0.284 0.000 1.286 32 Y CA -0.798 57.191 58.100 -0.186 0.000 1.688 32 Y CB 0.184 38.525 38.460 -0.199 0.000 1.662 32 Y HN 0.295 nan 8.280 nan 0.000 0.465 33 L N 4.177 125.268 121.223 -0.221 0.000 2.325 33 L HA 0.528 4.868 4.340 0.000 0.000 0.281 33 L C -1.306 175.392 176.870 -0.288 0.000 1.004 33 L CA -0.276 54.306 54.840 -0.429 0.000 0.823 33 L CB 1.143 42.686 42.059 -0.861 0.000 1.236 33 L HN 0.530 nan 8.230 nan 0.000 0.415 34 N N 4.038 122.542 118.700 -0.326 0.000 2.362 34 N HA 0.458 5.198 4.740 0.000 0.000 0.299 34 N C -1.669 173.678 175.510 -0.272 0.000 1.170 34 N CA -0.287 52.662 53.050 -0.169 0.000 0.825 34 N CB 1.892 40.312 38.487 -0.111 0.000 1.299 34 N HN 0.519 nan 8.380 nan 0.000 0.502 35 W N 1.142 122.466 121.300 0.040 0.000 2.739 35 W HA 0.558 5.218 4.660 0.000 0.000 0.331 35 W C -0.467 176.129 176.519 0.128 0.000 1.049 35 W CA -0.539 56.870 57.345 0.106 0.000 1.234 35 W CB 1.235 30.769 29.460 0.123 0.000 1.404 35 W HN 0.086 nan 8.180 nan 0.000 0.477 36 L N 4.244 125.715 121.223 0.412 0.000 2.319 36 L HA 0.705 5.045 4.340 0.000 0.000 0.267 36 L C -0.973 176.047 176.870 0.250 0.000 1.011 36 L CA -1.506 53.509 54.840 0.291 0.000 0.818 36 L CB 1.631 43.845 42.059 0.258 0.000 1.316 36 L HN 0.207 nan 8.230 nan 0.000 0.432 37 L N 2.023 123.297 121.223 0.084 0.000 2.381 37 L HA 0.442 4.782 4.340 0.000 0.000 0.274 37 L C -0.772 176.064 176.870 -0.057 0.000 0.988 37 L CA -0.004 54.734 54.840 -0.170 0.000 0.824 37 L CB 1.825 43.717 42.059 -0.278 0.000 1.263 37 L HN 0.662 nan 8.230 nan 0.000 0.410 38 Q N 4.825 124.600 119.800 -0.041 0.000 2.394 38 Q HA 0.479 4.819 4.340 0.000 0.000 0.259 38 Q C -0.817 175.164 176.000 -0.032 0.000 1.021 38 Q CA -0.583 55.235 55.803 0.025 0.000 0.805 38 Q CB 0.927 29.752 28.738 0.145 0.000 1.226 38 Q HN 0.706 nan 8.270 nan 0.000 0.476 39 R N 3.571 124.051 120.500 -0.034 0.000 2.582 39 R HA 0.298 4.639 4.340 0.000 0.000 0.271 39 R C -2.283 174.015 176.300 -0.002 0.000 1.078 39 R CA -1.719 54.364 56.100 -0.028 0.000 1.127 39 R CB 0.193 30.479 30.300 -0.022 0.000 1.038 39 R HN 0.487 nan 8.270 nan 0.000 0.500 40 P HA -0.056 nan 4.420 nan 0.000 0.261 40 P C 0.345 177.654 177.300 0.014 0.000 1.183 40 P CA 1.012 64.122 63.100 0.017 0.000 0.761 40 P CB 0.426 32.138 31.700 0.018 0.000 0.785 41 G N 1.298 110.109 108.800 0.019 0.000 2.155 41 G HA2 -0.219 3.741 3.960 0.000 0.000 0.257 41 G HA3 -0.219 3.741 3.960 0.000 0.000 0.257 41 G C 0.078 174.983 174.900 0.009 0.000 0.983 41 G CA -0.150 44.958 45.100 0.014 0.000 0.676 41 G HN 0.528 nan 8.290 nan 0.000 0.528 42 Q N -0.363 119.442 119.800 0.009 0.000 2.445 42 Q HA 0.673 5.013 4.340 0.000 0.000 0.281 42 Q C 0.136 176.140 176.000 0.007 0.000 1.101 42 Q CA -0.494 55.312 55.803 0.006 0.000 0.833 42 Q CB 1.703 30.443 28.738 0.003 0.000 1.416 42 Q HN 0.222 nan 8.270 nan 0.000 0.451 43 S N 1.614 117.317 115.700 0.005 0.000 2.632 43 S HA 0.444 4.915 4.470 0.000 0.000 0.267 43 S C -2.169 172.437 174.600 0.010 0.000 1.276 43 S CA -0.778 57.423 58.200 0.002 0.000 0.998 43 S CB 0.227 63.428 63.200 0.001 0.000 0.953 43 S HN 0.339 nan 8.310 nan 0.000 0.547 44 P HA 0.377 nan 4.420 nan 0.000 0.272 44 P C -0.813 176.511 177.300 0.040 0.000 1.230 44 P CA -0.344 62.777 63.100 0.034 0.000 0.788 44 P CB 0.430 32.142 31.700 0.021 0.000 0.949 45 K N 1.065 121.498 120.400 0.055 0.000 2.468 45 K HA 0.366 4.686 4.320 0.000 0.000 0.252 45 K C -0.928 175.724 176.600 0.087 0.000 0.932 45 K CA -0.792 55.529 56.287 0.057 0.000 0.794 45 K CB 1.517 34.041 32.500 0.041 0.000 1.241 45 K HN 0.209 nan 8.250 nan 0.000 0.428 46 R N 4.243 124.798 120.500 0.091 0.000 2.347 46 R HA 0.192 4.532 4.340 0.000 0.000 0.304 46 R C -0.043 176.339 176.300 0.138 0.000 1.072 46 R CA -0.236 55.938 56.100 0.124 0.000 0.980 46 R CB 0.432 30.799 30.300 0.110 0.000 0.986 46 R HN 0.608 nan 8.270 nan 0.000 0.448 47 L N 5.008 126.335 121.223 0.174 0.000 2.269 47 L HA 0.341 4.681 4.340 0.000 0.000 0.200 47 L C 0.430 177.385 176.870 0.141 0.000 1.069 47 L CA 1.015 55.949 54.840 0.157 0.000 0.804 47 L CB 0.129 42.302 42.059 0.191 0.000 0.987 47 L HN 0.601 nan 8.230 nan 0.000 0.468 48 I N -0.792 119.893 120.570 0.191 0.000 2.730 48 I HA 0.272 4.442 4.170 0.000 0.000 0.298 48 I C -0.923 175.275 176.117 0.135 0.000 1.089 48 I CA -0.779 60.591 61.300 0.116 0.000 1.041 48 I CB 2.173 40.294 38.000 0.202 0.000 1.235 48 I HN 0.180 nan 8.210 nan 0.000 0.423 49 H N 4.952 124.079 119.070 0.095 0.000 2.865 49 H HA 0.521 5.077 4.556 0.000 0.000 0.372 49 H C -0.161 175.195 175.328 0.045 0.000 1.173 49 H CA -1.122 54.956 56.048 0.050 0.000 1.147 49 H CB 2.016 31.798 29.762 0.034 0.000 1.805 49 H HN 0.643 nan 8.280 nan 0.000 0.553 50 L N 1.411 122.726 121.223 0.153 0.000 3.660 50 L HA -0.388 3.952 4.340 0.000 0.000 0.440 50 L C 0.753 177.633 176.870 0.016 0.000 1.262 50 L CA 0.600 55.475 54.840 0.058 0.000 0.837 50 L CB -1.590 40.538 42.059 0.115 0.000 1.689 50 L HN 0.750 nan 8.230 nan 0.000 0.890 51 V N -3.284 116.644 119.914 0.023 0.000 0.449 51 V HA -0.468 3.652 4.120 0.000 0.000 0.092 51 V C 1.427 177.610 176.094 0.149 0.000 2.531 51 V CA 2.600 64.966 62.300 0.111 0.000 3.708 51 V CB -1.332 30.593 31.823 0.170 0.000 0.981 51 V HN 0.914 nan 8.190 nan 0.000 1.031 52 S N -2.201 113.532 115.700 0.055 0.000 2.817 52 S HA 0.308 4.778 4.470 0.000 0.000 0.262 52 S C 0.138 174.704 174.600 -0.058 0.000 1.051 52 S CA -0.251 57.962 58.200 0.022 0.000 1.185 52 S CB 0.377 63.596 63.200 0.031 0.000 1.152 52 S HN 0.695 nan 8.310 nan 0.000 0.653 53 K N 1.655 121.961 120.400 -0.157 0.000 2.258 53 K HA 0.406 4.726 4.320 0.000 0.000 0.284 53 K C -1.158 175.192 176.600 -0.417 0.000 1.051 53 K CA -0.614 55.501 56.287 -0.288 0.000 0.923 53 K CB 0.869 33.139 32.500 -0.383 0.000 1.046 53 K HN 0.109 nan 8.250 nan 0.000 0.474 54 L N 3.093 124.195 121.223 -0.202 0.000 2.349 54 L HA 0.106 4.447 4.340 0.000 0.000 0.275 54 L C 0.107 176.958 176.870 -0.032 0.000 1.115 54 L CA 0.259 55.036 54.840 -0.104 0.000 0.820 54 L CB 0.702 42.742 42.059 -0.032 0.000 1.135 54 L HN 0.546 nan 8.230 nan 0.000 0.445 55 D N 0.542 120.980 120.400 0.062 0.000 2.344 55 D HA 0.198 4.838 4.640 0.000 0.000 0.244 55 D C -0.156 176.206 176.300 0.103 0.000 1.134 55 D CA 0.047 54.154 54.000 0.177 0.000 0.930 55 D CB 0.675 41.586 40.800 0.185 0.000 1.175 55 D HN 0.511 nan 8.370 nan 0.000 0.437 56 S N 0.323 116.081 115.700 0.098 0.000 2.552 56 S HA 0.358 4.828 4.470 0.000 0.000 0.289 56 S C 1.354 175.983 174.600 0.049 0.000 1.304 56 S CA 0.376 58.613 58.200 0.062 0.000 1.063 56 S CB 0.748 63.979 63.200 0.052 0.000 0.848 56 S HN 0.776 nan 8.310 nan 0.000 0.499 57 G N 1.409 110.231 108.800 0.037 0.000 2.162 57 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 57 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 57 G C 0.037 174.956 174.900 0.032 0.000 0.976 57 G CA 0.076 45.195 45.100 0.031 0.000 0.655 57 G HN 0.724 nan 8.290 nan 0.000 0.533 58 V N 1.757 121.693 119.914 0.037 0.000 2.407 58 V HA 0.470 4.590 4.120 0.000 0.000 0.278 58 V C -1.391 174.717 176.094 0.024 0.000 1.037 58 V CA -1.564 60.758 62.300 0.037 0.000 0.900 58 V CB 1.451 33.303 31.823 0.047 0.000 0.983 58 V HN 0.143 nan 8.190 nan 0.000 0.459 59 P HA 0.128 nan 4.420 nan 0.000 0.268 59 P C -0.002 177.299 177.300 0.001 0.000 1.204 59 P CA -0.221 62.885 63.100 0.010 0.000 0.768 59 P CB 0.381 32.087 31.700 0.010 0.000 0.842 60 D N 1.763 122.161 120.400 -0.004 0.000 2.338 60 D HA -0.074 4.566 4.640 0.000 0.000 0.239 60 D C 0.996 177.283 176.300 -0.022 0.000 1.095 60 D CA 0.405 54.397 54.000 -0.013 0.000 0.888 60 D CB -0.317 40.476 40.800 -0.011 0.000 0.899 60 D HN 0.269 nan 8.370 nan 0.000 0.525 61 R N -0.002 120.485 120.500 -0.022 0.000 2.193 61 R HA 0.122 4.462 4.340 0.000 0.000 0.213 61 R C 0.414 176.684 176.300 -0.049 0.000 1.055 61 R CA 0.326 56.407 56.100 -0.032 0.000 0.995 61 R CB 0.189 30.474 30.300 -0.027 0.000 0.893 61 R HN 0.265 nan 8.270 nan 0.000 0.459 62 I N 2.080 122.623 120.570 -0.045 0.000 2.342 62 I HA 0.125 4.295 4.170 0.000 0.000 0.291 62 I C 0.494 176.565 176.117 -0.077 0.000 1.010 62 I CA 0.044 61.301 61.300 -0.071 0.000 1.308 62 I CB 1.173 39.150 38.000 -0.038 0.000 1.400 62 I HN 0.041 nan 8.210 nan 0.000 0.488 63 T N 1.923 116.410 114.554 -0.112 0.000 2.903 63 T HA 0.811 5.161 4.350 0.000 0.000 0.299 63 T C -0.367 174.260 174.700 -0.122 0.000 1.093 63 T CA -0.799 61.248 62.100 -0.088 0.000 1.002 63 T CB 2.319 71.148 68.868 -0.064 0.000 1.127 63 T HN 0.784 nan 8.240 nan 0.000 0.488 64 G N 0.360 109.125 108.800 -0.058 0.000 2.563 64 G HA2 0.732 4.693 3.960 0.000 0.000 0.302 64 G HA3 0.732 4.693 3.960 0.000 0.000 0.302 64 G C -0.810 174.135 174.900 0.074 0.000 1.301 64 G CA -0.513 44.582 45.100 -0.009 0.000 0.965 64 G HN 1.465 nan 8.290 nan 0.000 0.480 65 S N -0.887 114.898 115.700 0.142 0.000 2.656 65 S HA 0.968 5.438 4.470 0.000 0.000 0.273 65 S C -0.058 174.667 174.600 0.208 0.000 1.168 65 S CA 0.015 58.296 58.200 0.136 0.000 0.817 65 S CB 1.644 64.874 63.200 0.051 0.000 1.146 65 S HN 2.642 nan 8.310 nan 0.000 0.475 66 G N -0.147 108.711 108.800 0.097 0.000 2.354 66 G HA2 0.483 4.444 3.960 0.000 0.000 0.582 66 G HA3 0.483 4.444 3.960 0.000 0.000 0.582 66 G C -0.646 174.168 174.900 -0.143 0.000 1.316 66 G CA 0.216 45.253 45.100 -0.106 0.000 0.995 66 G HN 2.429 nan 8.290 nan 0.000 0.573 67 S N -1.607 113.785 115.700 -0.513 0.000 2.611 67 S HA 0.907 5.377 4.470 0.000 0.000 0.270 67 S C 1.075 175.459 174.600 -0.361 0.000 1.131 67 S CA 0.723 58.790 58.200 -0.221 0.000 0.826 67 S CB 1.183 64.348 63.200 -0.058 0.000 1.095 67 S HN 3.112 nan 8.310 nan 0.000 0.461 68 G N 1.663 110.448 108.800 -0.024 0.000 2.675 68 G HA2 -0.340 3.620 3.960 0.000 0.000 0.312 68 G HA3 -0.340 3.620 3.960 0.000 0.000 0.312 68 G C 0.865 175.817 174.900 0.087 0.000 1.186 68 G CA 1.596 46.707 45.100 0.019 0.000 0.965 68 G HN 2.329 nan 8.290 nan 0.000 0.548 69 T N -1.870 112.649 114.554 -0.057 0.000 3.040 69 T HA 0.513 4.863 4.350 0.000 0.000 0.266 69 T C 0.007 174.664 174.700 -0.072 0.000 1.005 69 T CA 1.039 63.176 62.100 0.063 0.000 0.906 69 T CB 0.634 69.536 68.868 0.056 0.000 1.082 69 T HN 0.477 nan 8.240 nan 0.000 0.531 70 D N 0.569 120.670 120.400 -0.499 0.000 2.492 70 D HA 0.629 5.269 4.640 0.000 0.000 0.248 70 D C -1.345 174.454 176.300 -0.836 0.000 1.101 70 D CA -0.341 53.410 54.000 -0.415 0.000 0.840 70 D CB 1.297 41.965 40.800 -0.220 0.000 1.209 70 D HN 0.197 nan 8.370 nan 0.000 0.524 71 F N 0.432 120.457 119.950 0.125 0.000 2.588 71 F HA 0.654 5.181 4.527 0.000 0.000 0.314 71 F C 0.135 176.112 175.800 0.294 0.000 1.069 71 F CA -0.734 57.389 58.000 0.204 0.000 0.931 71 F CB 2.477 41.610 39.000 0.221 0.000 1.260 71 F HN -0.001 nan 8.300 nan 0.000 0.465 72 T N 2.738 117.544 114.554 0.422 0.000 2.916 72 T HA 0.543 4.893 4.350 0.000 0.000 0.298 72 T C -1.608 173.073 174.700 -0.030 0.000 1.031 72 T CA -0.480 61.743 62.100 0.204 0.000 0.993 72 T CB 1.839 70.741 68.868 0.058 0.000 1.045 72 T HN 0.523 nan 8.240 nan 0.000 0.454 73 L N 3.256 124.201 121.223 -0.463 0.000 2.296 73 L HA 0.680 5.020 4.340 0.000 0.000 0.286 73 L C -0.745 175.834 176.870 -0.485 0.000 1.023 73 L CA -0.222 54.118 54.840 -0.833 0.000 0.812 73 L CB 0.755 41.774 42.059 -1.733 0.000 1.223 73 L HN 0.479 nan 8.230 nan 0.000 0.421 74 K N 5.960 126.157 120.400 -0.339 0.000 2.316 74 K HA 0.602 4.922 4.320 0.000 0.000 0.251 74 K C -1.330 175.138 176.600 -0.221 0.000 0.934 74 K CA -0.596 55.546 56.287 -0.241 0.000 0.802 74 K CB 2.354 34.763 32.500 -0.152 0.000 1.171 74 K HN 0.534 nan 8.250 nan 0.000 0.426 75 I N 2.426 122.876 120.570 -0.200 0.000 2.382 75 I HA 0.031 4.201 4.170 0.000 0.000 0.286 75 I C 1.331 177.383 176.117 -0.108 0.000 1.002 75 I CA -0.291 60.916 61.300 -0.154 0.000 1.135 75 I CB 1.844 39.739 38.000 -0.176 0.000 1.288 75 I HN 0.780 nan 8.210 nan 0.000 0.448 76 S N 5.591 121.242 115.700 -0.081 0.000 2.368 76 S HA -0.047 4.423 4.470 0.000 0.000 0.225 76 S C 1.063 175.632 174.600 -0.052 0.000 1.030 76 S CA 0.730 58.894 58.200 -0.061 0.000 0.999 76 S CB 0.104 63.275 63.200 -0.048 0.000 0.844 76 S HN 0.699 nan 8.310 nan 0.000 0.459 77 R N 0.615 121.086 120.500 -0.048 0.000 2.531 77 R HA 0.477 4.817 4.340 0.000 0.000 0.293 77 R C -1.826 174.452 176.300 -0.037 0.000 1.124 77 R CA -0.387 55.690 56.100 -0.039 0.000 0.945 77 R CB 1.924 32.206 30.300 -0.030 0.000 1.195 77 R HN 0.173 nan 8.270 nan 0.000 0.433 78 V N 4.559 124.449 119.914 -0.039 0.000 2.637 78 V HA 0.147 4.268 4.120 0.000 0.000 0.296 78 V C 0.380 176.462 176.094 -0.021 0.000 1.046 78 V CA 0.266 62.547 62.300 -0.032 0.000 1.066 78 V CB 1.286 33.087 31.823 -0.035 0.000 0.968 78 V HN 0.689 nan 8.190 nan 0.000 0.483 79 E N 2.729 122.923 120.200 -0.010 0.000 2.320 79 E HA 0.550 4.901 4.350 0.000 0.000 0.264 79 E C 0.866 177.464 176.600 -0.004 0.000 0.923 79 E CA -0.441 55.953 56.400 -0.009 0.000 0.796 79 E CB 1.997 31.694 29.700 -0.004 0.000 1.262 79 E HN 0.528 nan 8.360 nan 0.000 0.428 80 A N 1.130 123.943 122.820 -0.013 0.000 1.940 80 A HA -0.168 4.153 4.320 0.000 0.000 0.219 80 A C 2.032 179.615 177.584 -0.002 0.000 1.176 80 A CA 2.251 54.279 52.037 -0.016 0.000 0.631 80 A CB -0.786 18.197 19.000 -0.029 0.000 0.814 80 A HN 0.627 nan 8.150 nan 0.000 0.446 81 A N -0.282 122.541 122.820 0.005 0.000 2.178 81 A HA -0.110 4.210 4.320 0.000 0.000 0.218 81 A C 1.291 178.898 177.584 0.038 0.000 1.157 81 A CA 1.573 53.618 52.037 0.013 0.000 0.689 81 A CB -0.435 18.572 19.000 0.012 0.000 0.787 81 A HN 0.466 nan 8.150 nan 0.000 0.465 82 D N -0.770 119.666 120.400 0.060 0.000 2.349 82 D HA 0.075 4.716 4.640 0.000 0.000 0.224 82 D C 0.587 176.988 176.300 0.169 0.000 1.029 82 D CA -0.011 54.071 54.000 0.136 0.000 0.879 82 D CB -0.204 40.671 40.800 0.125 0.000 0.906 82 D HN 0.472 nan 8.370 nan 0.000 0.528 83 L N 0.654 121.928 121.223 0.086 0.000 2.499 83 L HA 0.342 4.682 4.340 0.000 0.000 0.273 83 L C 0.762 177.657 176.870 0.042 0.000 1.195 83 L CA 0.546 55.430 54.840 0.074 0.000 0.882 83 L CB 0.123 42.197 42.059 0.026 0.000 1.133 83 L HN 0.196 nan 8.230 nan 0.000 0.483 84 G N 3.000 111.831 108.800 0.051 0.000 2.352 84 G HA2 0.186 4.146 3.960 0.000 0.000 0.283 84 G HA3 0.186 4.146 3.960 0.000 0.000 0.283 84 G C -1.865 173.004 174.900 -0.053 0.000 1.308 84 G CA -0.544 44.535 45.100 -0.035 0.000 0.892 84 G HN 0.461 nan 8.290 nan 0.000 0.504 85 V N 0.665 120.496 119.914 -0.138 0.000 2.398 85 V HA 0.583 4.703 4.120 0.000 0.000 0.286 85 V C -0.809 175.082 176.094 -0.337 0.000 1.026 85 V CA -0.571 61.623 62.300 -0.177 0.000 0.868 85 V CB 1.021 32.717 31.823 -0.211 0.000 0.982 85 V HN 0.578 nan 8.190 nan 0.000 0.443 86 Y N 3.975 124.189 120.300 -0.144 0.000 2.323 86 Y HA 0.634 5.184 4.550 0.000 0.000 0.331 86 Y C -0.437 175.446 175.900 -0.028 0.000 1.092 86 Y CA -0.276 57.845 58.100 0.035 0.000 1.150 86 Y CB 1.389 39.913 38.460 0.106 0.000 1.200 86 Y HN 0.535 nan 8.280 nan 0.000 0.472 87 Y N 1.278 121.824 120.300 0.410 0.000 2.477 87 Y HA 0.505 5.055 4.550 0.000 0.000 0.347 87 Y C -0.311 175.672 175.900 0.139 0.000 0.981 87 Y CA -1.503 56.770 58.100 0.289 0.000 1.033 87 Y CB 1.471 40.078 38.460 0.245 0.000 1.245 87 Y HN 0.710 nan 8.280 nan 0.000 0.455 88 c N 1.517 120.079 118.600 -0.063 0.000 2.358 88 c HA 0.918 5.489 4.570 0.000 0.000 0.342 88 c C -0.359 173.529 174.090 -0.337 0.000 1.234 88 c CA -1.122 54.778 56.329 -0.716 0.000 1.969 88 c CB 0.678 42.457 42.510 -1.218 0.000 2.346 88 c HN 0.737 nan 8.230 nan 0.000 0.525 89 V N 4.465 124.111 119.914 -0.446 0.000 2.733 89 V HA 0.643 4.764 4.120 0.000 0.000 0.306 89 V C -0.910 174.905 176.094 -0.466 0.000 1.084 89 V CA -0.032 61.964 62.300 -0.507 0.000 0.905 89 V CB 2.104 33.440 31.823 -0.811 0.000 1.010 89 V HN 1.176 nan 8.190 nan 0.000 0.424 90 Q N 4.880 124.452 119.800 -0.381 0.000 2.245 90 Q HA 0.763 5.104 4.340 0.000 0.000 0.256 90 Q C 0.234 176.084 176.000 -0.249 0.000 0.942 90 Q CA 0.137 55.771 55.803 -0.282 0.000 0.896 90 Q CB 1.880 30.518 28.738 -0.167 0.000 1.272 90 Q HN 0.771 nan 8.270 nan 0.000 0.442 91 G N 0.928 109.576 108.800 -0.253 0.000 3.596 91 G HA2 0.076 4.036 3.960 0.000 0.000 0.274 91 G HA3 0.076 4.036 3.960 0.000 0.000 0.274 91 G C 0.360 175.204 174.900 -0.093 0.000 1.007 91 G CA 0.005 44.869 45.100 -0.393 0.000 0.825 91 G HN 0.645 nan 8.290 nan 0.000 0.508 92 T N 0.633 115.173 114.554 -0.023 0.000 2.942 92 T HA 0.075 4.425 4.350 0.000 0.000 0.265 92 T C 0.532 175.105 174.700 -0.211 0.000 1.062 92 T CA 0.662 62.709 62.100 -0.089 0.000 1.139 92 T CB -0.065 68.614 68.868 -0.314 0.000 0.883 92 T HN 0.289 nan 8.240 nan 0.000 0.468 93 H N -0.816 118.354 119.070 0.166 0.000 2.524 93 H HA 0.383 4.939 4.556 0.000 0.000 0.353 93 H C -1.268 174.169 175.328 0.182 0.000 1.136 93 H CA -1.259 54.885 56.048 0.160 0.000 1.193 93 H CB 1.175 30.997 29.762 0.100 0.000 1.558 93 H HN 0.126 nan 8.280 nan 0.000 0.515 94 F N 4.900 124.929 119.950 0.133 0.000 2.404 94 F HA 0.311 4.838 4.527 0.000 0.000 0.345 94 F C -1.758 174.022 175.800 -0.033 0.000 1.110 94 F CA -1.415 56.561 58.000 -0.040 0.000 1.130 94 F CB 1.001 39.949 39.000 -0.086 0.000 1.129 94 F HN 0.376 nan 8.300 nan 0.000 0.500 95 P HA 0.164 nan 4.420 nan 0.000 0.279 95 P C -1.539 175.466 177.300 -0.492 0.000 1.252 95 P CA -0.342 62.139 63.100 -1.032 0.000 0.811 95 P CB 0.658 31.913 31.700 -0.742 0.000 1.035 96 Y N 0.299 120.337 120.300 -0.437 0.000 2.511 96 Y HA 0.300 4.851 4.550 0.000 0.000 0.332 96 Y C 1.513 177.260 175.900 -0.255 0.000 1.177 96 Y CA -0.221 57.695 58.100 -0.306 0.000 1.422 96 Y CB -0.417 37.842 38.460 -0.335 0.000 1.271 96 Y HN 0.327 nan 8.280 nan 0.000 0.550 97 T N 0.263 114.765 114.554 -0.087 0.000 2.907 97 T HA 0.782 5.132 4.350 0.000 0.000 0.292 97 T C -0.930 173.679 174.700 -0.151 0.000 1.043 97 T CA -0.922 61.156 62.100 -0.038 0.000 1.003 97 T CB 1.327 70.206 68.868 0.019 0.000 1.084 97 T HN 0.192 nan 8.240 nan 0.000 0.483 98 F N 0.348 120.276 119.950 -0.036 0.000 2.483 98 F HA 0.713 5.240 4.527 0.000 0.000 0.329 98 F C 1.224 177.036 175.800 0.020 0.000 1.064 98 F CA -0.553 57.428 58.000 -0.032 0.000 0.986 98 F CB 1.453 40.411 39.000 -0.071 0.000 1.218 98 F HN 0.995 nan 8.300 nan 0.000 0.484 99 G N -0.169 108.792 108.800 0.267 0.000 2.562 99 G HA2 0.404 4.364 3.960 0.000 0.000 0.275 99 G HA3 0.404 4.364 3.960 0.000 0.000 0.275 99 G C 0.884 175.972 174.900 0.313 0.000 1.196 99 G CA -0.348 44.877 45.100 0.209 0.000 0.908 99 G HN 0.928 nan 8.290 nan 0.000 0.524 100 G N -1.221 107.708 108.800 0.216 0.000 2.679 100 G HA2 0.464 4.424 3.960 0.000 0.000 0.212 100 G HA3 0.464 4.424 3.960 0.000 0.000 0.212 100 G C 0.990 175.999 174.900 0.182 0.000 1.137 100 G CA 0.947 46.170 45.100 0.204 0.000 0.787 100 G HN 1.953 nan 8.290 nan 0.000 0.534 101 G N -1.847 107.005 108.800 0.086 0.000 2.719 101 G HA2 0.152 4.112 3.960 0.000 0.000 0.686 101 G HA3 0.152 4.112 3.960 0.000 0.000 0.686 101 G C -0.595 174.234 174.900 -0.118 0.000 1.201 101 G CA -0.368 44.535 45.100 -0.328 0.000 0.768 101 G HN 0.622 nan 8.290 nan 0.000 0.629 102 T N 1.860 116.356 114.554 -0.095 0.000 2.881 102 T HA 0.501 4.851 4.350 0.000 0.000 0.291 102 T C 0.151 174.881 174.700 0.051 0.000 0.990 102 T CA -0.613 61.503 62.100 0.027 0.000 0.976 102 T CB 1.585 70.511 68.868 0.097 0.000 0.970 102 T HN 0.717 nan 8.240 nan 0.000 0.438 103 K N 3.971 124.393 120.400 0.037 0.000 2.276 103 K HA 0.479 4.800 4.320 0.000 0.000 0.285 103 K C -0.699 175.962 176.600 0.102 0.000 1.062 103 K CA -0.605 55.721 56.287 0.065 0.000 0.918 103 K CB 0.588 33.114 32.500 0.043 0.000 1.055 103 K HN 0.515 nan 8.250 nan 0.000 0.477 104 L N 4.807 126.126 121.223 0.160 0.000 2.272 104 L HA 0.327 4.667 4.340 0.000 0.000 0.289 104 L C -0.903 176.039 176.870 0.121 0.000 1.032 104 L CA -0.293 54.627 54.840 0.133 0.000 0.810 104 L CB 0.889 43.056 42.059 0.181 0.000 1.205 104 L HN 0.756 nan 8.230 nan 0.000 0.422 105 E N 5.465 125.729 120.200 0.107 0.000 2.238 105 E HA 0.418 4.768 4.350 0.000 0.000 0.267 105 E C -1.181 175.478 176.600 0.099 0.000 0.887 105 E CA -0.873 55.603 56.400 0.126 0.000 0.769 105 E CB 1.754 31.577 29.700 0.205 0.000 1.187 105 E HN 0.359 nan 8.360 nan 0.000 0.416 106 I N 3.620 124.224 120.570 0.057 0.000 2.421 106 I HA 0.076 4.246 4.170 0.000 0.000 0.291 106 I C -0.150 175.943 176.117 -0.040 0.000 1.089 106 I CA -0.507 60.789 61.300 -0.007 0.000 1.354 106 I CB -0.139 37.826 38.000 -0.059 0.000 1.413 106 I HN 0.664 nan 8.210 nan 0.000 0.513 107 L N 9.569 130.777 121.223 -0.025 0.000 2.315 107 L HA 0.294 4.634 4.340 0.000 0.000 0.283 107 L C 0.335 177.055 176.870 -0.250 0.000 1.089 107 L CA 0.193 55.004 54.840 -0.048 0.000 0.833 107 L CB -0.012 42.083 42.059 0.060 0.000 1.170 107 L HN 0.700 nan 8.230 nan 0.000 0.442 108 R N 4.559 124.675 120.500 -0.640 0.000 2.950 108 R HA 0.951 5.291 4.340 0.000 0.000 0.253 108 R C -0.631 175.454 176.300 -0.358 0.000 1.168 108 R CA -0.466 55.351 56.100 -0.472 0.000 1.014 108 R CB 0.172 30.182 30.300 -0.484 0.000 1.228 108 R HN 0.566 nan 8.270 nan 0.000 0.487 109 A N 0.652 123.380 122.820 -0.154 0.000 2.425 109 A HA 0.207 4.527 4.320 0.000 0.000 0.242 109 A C -0.612 177.046 177.584 0.124 0.000 1.077 109 A CA -0.312 51.726 52.037 0.002 0.000 0.781 109 A CB -0.230 18.777 19.000 0.011 0.000 1.020 109 A HN 0.692 nan 8.150 nan 0.000 0.494 110 D N 0.499 121.031 120.400 0.218 0.000 2.488 110 D HA 0.397 5.037 4.640 0.000 0.000 0.238 110 D C 0.123 176.581 176.300 0.264 0.000 1.138 110 D CA 1.493 55.678 54.000 0.308 0.000 0.873 110 D CB 0.767 41.689 40.800 0.204 0.000 1.183 110 D HN 0.731 nan 8.370 nan 0.000 0.458 111 A N 1.210 124.241 122.820 0.352 0.000 2.398 111 A HA 0.673 4.993 4.320 0.000 0.000 0.301 111 A C -0.424 177.341 177.584 0.301 0.000 1.041 111 A CA -0.728 51.471 52.037 0.271 0.000 0.711 111 A CB 1.509 20.649 19.000 0.235 0.000 1.240 111 A HN 0.539 nan 8.150 nan 0.000 0.420 112 A N 3.485 126.425 122.820 0.200 0.000 2.363 112 A HA 0.706 5.026 4.320 0.000 0.000 0.270 112 A C -2.492 175.152 177.584 0.100 0.000 1.121 112 A CA -1.300 50.819 52.037 0.137 0.000 0.800 112 A CB -0.412 18.649 19.000 0.102 0.000 1.052 112 A HN 0.549 nan 8.150 nan 0.000 0.493 113 P HA 0.236 nan 4.420 nan 0.000 0.271 113 P C -0.361 176.972 177.300 0.055 0.000 1.218 113 P CA 0.210 63.345 63.100 0.058 0.000 0.780 113 P CB 0.640 32.235 31.700 -0.175 0.000 0.901 114 T N 2.114 116.726 114.554 0.096 0.000 2.756 114 T HA 0.370 4.720 4.350 0.000 0.000 0.290 114 T C -0.235 174.514 174.700 0.081 0.000 0.985 114 T CA -0.348 61.796 62.100 0.072 0.000 0.955 114 T CB 0.340 69.255 68.868 0.078 0.000 0.930 114 T HN 0.001 nan 8.240 nan 0.000 0.451 115 V N 3.430 123.370 119.914 0.043 0.000 2.483 115 V HA 0.643 4.763 4.120 0.000 0.000 0.295 115 V C 0.021 176.135 176.094 0.033 0.000 1.035 115 V CA -0.687 61.635 62.300 0.038 0.000 0.896 115 V CB 1.872 33.678 31.823 -0.029 0.000 0.986 115 V HN 0.917 nan 8.190 nan 0.000 0.447 116 S N 4.648 120.387 115.700 0.066 0.000 2.557 116 S HA 0.685 5.155 4.470 0.000 0.000 0.291 116 S C -0.677 173.830 174.600 -0.155 0.000 1.116 116 S CA -0.387 57.782 58.200 -0.052 0.000 0.992 116 S CB 1.841 65.103 63.200 0.103 0.000 1.028 116 S HN 0.689 nan 8.310 nan 0.000 0.484 117 I N 2.672 123.040 120.570 -0.337 0.000 2.603 117 I HA 0.687 4.857 4.170 0.000 0.000 0.300 117 I C -1.894 173.921 176.117 -0.503 0.000 1.017 117 I CA -1.124 60.072 61.300 -0.173 0.000 1.098 117 I CB 1.072 39.135 38.000 0.104 0.000 1.279 117 I HN 0.575 nan 8.210 nan 0.000 0.437 118 F N 6.505 126.471 119.950 0.027 0.000 2.539 118 F HA 0.539 5.067 4.527 0.000 0.000 0.318 118 F C -2.372 173.333 175.800 -0.159 0.000 1.135 118 F CA -1.987 55.953 58.000 -0.099 0.000 0.915 118 F CB 1.463 40.403 39.000 -0.100 0.000 1.176 118 F HN 0.243 nan 8.300 nan 0.000 0.440 119 P HA 0.275 nan 4.420 nan 0.000 0.274 119 P C -2.575 174.603 177.300 -0.203 0.000 1.256 119 P CA -1.272 61.622 63.100 -0.343 0.000 0.795 119 P CB 0.196 31.514 31.700 -0.637 0.000 1.038 120 P HA 0.040 nan 4.420 nan 0.000 0.268 120 P C -0.241 176.944 177.300 -0.193 0.000 1.208 120 P CA 0.184 63.096 63.100 -0.313 0.000 0.777 120 P CB 0.169 31.543 31.700 -0.543 0.000 0.875 121 S N 0.237 115.851 115.700 -0.144 0.000 2.632 121 S HA 0.193 4.663 4.470 0.000 0.000 0.271 121 S C 1.186 175.736 174.600 -0.084 0.000 1.260 121 S CA -0.384 57.760 58.200 -0.094 0.000 1.010 121 S CB 0.678 63.831 63.200 -0.078 0.000 0.965 121 S HN 0.335 nan 8.310 nan 0.000 0.534 122 S N 1.343 117.011 115.700 -0.053 0.000 2.370 122 S HA -0.155 4.315 4.470 0.000 0.000 0.226 122 S C 1.679 176.254 174.600 -0.041 0.000 1.033 122 S CA 1.661 59.839 58.200 -0.037 0.000 1.011 122 S CB -0.684 62.503 63.200 -0.022 0.000 0.852 122 S HN 0.835 nan 8.310 nan 0.000 0.457 123 E N 1.381 121.556 120.200 -0.043 0.000 2.065 123 E HA -0.245 4.105 4.350 0.000 0.000 0.201 123 E C 2.230 178.800 176.600 -0.049 0.000 1.016 123 E CA 1.594 57.969 56.400 -0.041 0.000 0.818 123 E CB -0.267 29.408 29.700 -0.042 0.000 0.749 123 E HN 0.572 nan 8.360 nan 0.000 0.453 124 Q N 0.064 119.823 119.800 -0.068 0.000 2.046 124 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 124 Q C 2.226 178.181 176.000 -0.075 0.000 0.975 124 Q CA 1.056 56.812 55.803 -0.079 0.000 0.836 124 Q CB -0.083 28.589 28.738 -0.110 0.000 0.896 124 Q HN 0.295 nan 8.270 nan 0.000 0.428 125 L N 0.055 121.229 121.223 -0.081 0.000 2.081 125 L HA -0.231 4.109 4.340 0.000 0.000 0.212 125 L C 2.463 179.315 176.870 -0.029 0.000 1.080 125 L CA 1.568 56.373 54.840 -0.057 0.000 0.754 125 L CB -0.709 41.326 42.059 -0.040 0.000 0.893 125 L HN 0.287 nan 8.230 nan 0.000 0.433 126 T N -0.955 113.583 114.554 -0.027 0.000 2.759 126 T HA -0.165 4.185 4.350 0.000 0.000 0.269 126 T C 1.920 176.609 174.700 -0.018 0.000 1.042 126 T CA 1.742 63.831 62.100 -0.018 0.000 1.140 126 T CB -0.132 68.726 68.868 -0.018 0.000 0.864 126 T HN 0.334 nan 8.240 nan 0.000 0.455 127 S N -0.145 115.540 115.700 -0.026 0.000 2.561 127 S HA 0.322 4.792 4.470 0.000 0.000 0.225 127 S C 1.756 176.342 174.600 -0.023 0.000 0.977 127 S CA 0.539 58.725 58.200 -0.024 0.000 0.926 127 S CB 0.040 63.222 63.200 -0.030 0.000 0.769 127 S HN 0.759 nan 8.310 nan 0.000 0.533 128 G N 0.734 109.520 108.800 -0.023 0.000 2.141 128 G HA2 -0.098 3.862 3.960 0.000 0.000 0.231 128 G HA3 -0.098 3.862 3.960 0.000 0.000 0.231 128 G C 0.142 175.027 174.900 -0.025 0.000 0.984 128 G CA -0.331 44.759 45.100 -0.017 0.000 0.660 128 G HN 0.860 nan 8.290 nan 0.000 0.525 129 G N -1.054 107.718 108.800 -0.046 0.000 2.511 129 G HA2 0.940 4.900 3.960 0.000 0.000 0.318 129 G HA3 0.940 4.900 3.960 0.000 0.000 0.318 129 G C -0.486 174.345 174.900 -0.114 0.000 1.210 129 G CA -0.139 44.922 45.100 -0.065 0.000 0.969 129 G HN 1.705 nan 8.290 nan 0.000 0.484 130 A N 0.429 123.159 122.820 -0.151 0.000 2.497 130 A HA 0.706 5.027 4.320 0.000 0.000 0.280 130 A C -0.466 176.948 177.584 -0.283 0.000 1.065 130 A CA -0.442 51.421 52.037 -0.290 0.000 0.781 130 A CB 1.223 19.982 19.000 -0.403 0.000 1.289 130 A HN 0.778 nan 8.150 nan 0.000 0.415 131 S N 0.910 116.442 115.700 -0.280 0.000 2.454 131 S HA 0.621 5.091 4.470 0.000 0.000 0.306 131 S C -0.242 174.202 174.600 -0.259 0.000 1.100 131 S CA -0.520 57.532 58.200 -0.247 0.000 1.087 131 S CB 1.579 64.669 63.200 -0.183 0.000 1.019 131 S HN 0.688 nan 8.310 nan 0.000 0.480 132 V N 3.793 123.541 119.914 -0.278 0.000 2.370 132 V HA 0.465 4.585 4.120 0.000 0.000 0.283 132 V C -0.219 175.830 176.094 -0.074 0.000 1.023 132 V CA -0.641 61.574 62.300 -0.142 0.000 0.857 132 V CB 1.382 33.115 31.823 -0.150 0.000 0.985 132 V HN 0.658 nan 8.190 nan 0.000 0.443 133 V N 3.921 123.894 119.914 0.097 0.000 2.483 133 V HA 0.459 4.579 4.120 0.000 0.000 0.295 133 V C -0.210 176.003 176.094 0.199 0.000 1.035 133 V CA -0.444 61.893 62.300 0.062 0.000 0.896 133 V CB 1.798 33.492 31.823 -0.215 0.000 0.986 133 V HN 1.005 nan 8.190 nan 0.000 0.447 134 c N 6.064 124.744 118.600 0.134 0.000 2.397 134 c HA 0.666 5.236 4.570 0.000 0.000 0.325 134 c C -0.623 173.441 174.090 -0.043 0.000 1.201 134 c CA -0.769 55.594 56.329 0.057 0.000 1.377 134 c CB -0.325 42.175 42.510 -0.017 0.000 2.038 134 c HN 0.782 nan 8.230 nan 0.000 0.457 135 F N 5.795 125.858 119.950 0.188 0.000 2.415 135 F HA 0.587 5.114 4.527 0.000 0.000 0.348 135 F C -0.044 175.808 175.800 0.088 0.000 1.119 135 F CA -0.773 57.312 58.000 0.142 0.000 1.069 135 F CB 1.299 40.420 39.000 0.201 0.000 1.124 135 F HN 0.278 nan 8.300 nan 0.000 0.472 136 L N 4.928 126.325 121.223 0.289 0.000 2.337 136 L HA 0.346 4.686 4.340 0.000 0.000 0.269 136 L C -0.476 176.619 176.870 0.375 0.000 1.018 136 L CA -0.352 54.608 54.840 0.200 0.000 0.876 136 L CB 0.295 42.354 42.059 0.001 0.000 1.236 136 L HN 0.492 nan 8.230 nan 0.000 0.436 137 N N 2.222 121.092 118.700 0.284 0.000 2.487 137 N HA 0.274 5.014 4.740 0.000 0.000 0.292 137 N C -0.218 175.425 175.510 0.221 0.000 1.108 137 N CA -0.647 52.534 53.050 0.219 0.000 0.956 137 N CB 1.062 39.612 38.487 0.104 0.000 1.176 137 N HN 0.470 nan 8.380 nan 0.000 0.484 138 N N 0.013 118.763 118.700 0.084 0.000 2.642 138 N HA -0.227 4.513 4.740 0.000 0.000 0.269 138 N C -1.214 174.376 175.510 0.134 0.000 1.073 138 N CA 0.459 53.527 53.050 0.030 0.000 0.748 138 N CB -1.455 37.055 38.487 0.037 0.000 0.894 138 N HN 0.442 nan 8.380 nan 0.000 0.548 139 F N -1.452 118.575 119.950 0.129 0.000 2.598 139 F HA 0.861 5.388 4.527 0.000 0.000 0.327 139 F C -0.426 175.577 175.800 0.338 0.000 1.057 139 F CA -1.504 56.573 58.000 0.129 0.000 0.957 139 F CB 1.320 40.246 39.000 -0.123 0.000 1.278 139 F HN 0.043 nan 8.300 nan 0.000 0.484 140 Y N 1.056 121.653 120.300 0.495 0.000 2.480 140 Y HA 0.524 5.075 4.550 0.000 0.000 0.329 140 Y C -3.110 173.077 175.900 0.478 0.000 1.127 140 Y CA -2.304 56.064 58.100 0.446 0.000 1.037 140 Y CB 2.399 41.000 38.460 0.235 0.000 1.320 140 Y HN 0.429 nan 8.280 nan 0.000 0.446 141 P HA 0.139 nan 4.420 nan 0.000 0.273 141 P C -0.140 177.168 177.300 0.014 0.000 1.250 141 P CA -0.113 62.568 63.100 -0.698 0.000 0.793 141 P CB 0.723 32.143 31.700 -0.468 0.000 1.011 142 K N -0.074 120.208 120.400 -0.197 0.000 2.283 142 K HA -0.059 4.261 4.320 0.000 0.000 0.202 142 K C -0.304 176.365 176.600 0.114 0.000 1.048 142 K CA 1.069 57.241 56.287 -0.191 0.000 0.948 142 K CB -0.545 31.361 32.500 -0.990 0.000 0.742 142 K HN 0.321 nan 8.250 nan 0.000 0.458 143 D N 1.991 122.399 120.400 0.014 0.000 2.389 143 D HA 0.093 4.733 4.640 0.000 0.000 0.263 143 D C -0.310 176.079 176.300 0.149 0.000 1.255 143 D CA 0.698 54.712 54.000 0.022 0.000 0.914 143 D CB 0.668 41.432 40.800 -0.061 0.000 1.116 143 D HN 0.285 nan 8.370 nan 0.000 0.502 144 I N 1.968 122.631 120.570 0.154 0.000 2.841 144 I HA 0.193 4.364 4.170 0.000 0.000 0.298 144 I C -1.613 174.566 176.117 0.103 0.000 1.304 144 I CA -0.800 60.565 61.300 0.109 0.000 1.019 144 I CB 2.529 40.467 38.000 -0.102 0.000 1.282 144 I HN 0.053 nan 8.210 nan 0.000 0.432 145 N N 5.780 124.502 118.700 0.038 0.000 2.442 145 N HA 0.574 5.314 4.740 0.000 0.000 0.274 145 N C -1.502 173.996 175.510 -0.020 0.000 1.002 145 N CA -0.488 52.586 53.050 0.041 0.000 0.910 145 N CB 1.851 40.353 38.487 0.025 0.000 1.244 145 N HN 0.408 nan 8.380 nan 0.000 0.492 146 V N 0.963 120.864 119.914 -0.022 0.000 2.483 146 V HA 0.770 4.891 4.120 0.000 0.000 0.295 146 V C -0.565 175.473 176.094 -0.092 0.000 1.035 146 V CA -0.543 61.686 62.300 -0.118 0.000 0.896 146 V CB 1.555 33.267 31.823 -0.185 0.000 0.986 146 V HN 0.415 nan 8.190 nan 0.000 0.447 147 K N 3.561 123.863 120.400 -0.163 0.000 2.426 147 K HA 0.557 4.877 4.320 0.000 0.000 0.251 147 K C -1.669 174.826 176.600 -0.175 0.000 0.941 147 K CA -0.400 55.840 56.287 -0.079 0.000 0.808 147 K CB 2.100 34.579 32.500 -0.035 0.000 1.265 147 K HN 0.918 nan 8.250 nan 0.000 0.432 148 W N 2.029 123.321 121.300 -0.013 0.000 2.469 148 W HA 0.459 5.119 4.660 0.000 0.000 0.320 148 W C 0.130 176.625 176.519 -0.040 0.000 1.086 148 W CA -0.450 56.887 57.345 -0.014 0.000 1.211 148 W CB 1.341 30.807 29.460 0.011 0.000 1.298 148 W HN 0.139 nan 8.180 nan 0.000 0.525 149 K N 3.970 124.472 120.400 0.170 0.000 2.426 149 K HA 0.534 4.854 4.320 0.000 0.000 0.254 149 K C -1.023 175.554 176.600 -0.038 0.000 0.936 149 K CA -0.708 55.598 56.287 0.030 0.000 0.801 149 K CB 1.862 34.341 32.500 -0.035 0.000 1.139 149 K HN 0.349 nan 8.250 nan 0.000 0.424 150 I N 3.162 123.642 120.570 -0.149 0.000 2.355 150 I HA 0.116 4.286 4.170 0.000 0.000 0.288 150 I C -0.449 175.443 176.117 -0.375 0.000 0.999 150 I CA -0.421 60.653 61.300 -0.377 0.000 1.163 150 I CB 1.432 39.149 38.000 -0.473 0.000 1.316 150 I HN 0.690 nan 8.210 nan 0.000 0.454 151 D N 5.548 125.731 120.400 -0.362 0.000 2.751 151 D HA -0.200 4.440 4.640 0.000 0.000 0.233 151 D C 1.125 177.320 176.300 -0.174 0.000 1.149 151 D CA 1.619 55.468 54.000 -0.253 0.000 0.682 151 D CB -0.837 39.809 40.800 -0.256 0.000 1.068 151 D HN 1.148 nan 8.370 nan 0.000 0.429 152 G N -1.280 107.432 108.800 -0.147 0.000 2.217 152 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 152 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 152 G C 0.289 175.136 174.900 -0.088 0.000 0.990 152 G CA 0.739 45.777 45.100 -0.102 0.000 0.627 152 G HN 1.256 nan 8.290 nan 0.000 0.522 153 S N -0.297 115.339 115.700 -0.106 0.000 2.503 153 S HA 0.687 5.157 4.470 0.000 0.000 0.301 153 S C -0.329 174.235 174.600 -0.059 0.000 1.087 153 S CA -0.144 58.010 58.200 -0.076 0.000 1.042 153 S CB 2.701 65.855 63.200 -0.077 0.000 1.043 153 S HN 0.560 nan 8.310 nan 0.000 0.489 154 E N 0.684 120.868 120.200 -0.027 0.000 2.414 154 E HA 0.143 4.493 4.350 0.000 0.000 0.263 154 E C -0.375 176.236 176.600 0.018 0.000 1.000 154 E CA -0.284 56.121 56.400 0.008 0.000 0.914 154 E CB 0.478 30.187 29.700 0.014 0.000 0.948 154 E HN 0.510 nan 8.360 nan 0.000 0.444 155 R N 3.270 123.807 120.500 0.062 0.000 2.320 155 R HA 0.129 4.469 4.340 0.000 0.000 0.319 155 R C -0.011 176.342 176.300 0.089 0.000 0.969 155 R CA 0.035 56.168 56.100 0.056 0.000 0.857 155 R CB 0.725 31.057 30.300 0.052 0.000 1.160 155 R HN 0.634 nan 8.270 nan 0.000 0.491 156 Q N 1.715 121.552 119.800 0.060 0.000 2.391 156 Q HA 0.103 4.444 4.340 0.000 0.000 0.211 156 Q C -0.072 175.958 176.000 0.050 0.000 0.908 156 Q CA 0.232 56.076 55.803 0.069 0.000 0.920 156 Q CB 0.334 29.104 28.738 0.054 0.000 1.056 156 Q HN 0.619 nan 8.270 nan 0.000 0.523 157 N N -0.172 118.545 118.700 0.029 0.000 2.479 157 N HA 0.221 4.961 4.740 0.000 0.000 0.285 157 N C 0.555 176.060 175.510 -0.009 0.000 1.075 157 N CA 0.628 53.687 53.050 0.015 0.000 0.967 157 N CB 1.463 39.959 38.487 0.015 0.000 1.137 157 N HN 0.180 nan 8.380 nan 0.000 0.472 158 G N 0.005 108.796 108.800 -0.016 0.000 2.131 158 G HA2 -0.209 3.751 3.960 0.000 0.000 0.223 158 G HA3 -0.209 3.751 3.960 0.000 0.000 0.223 158 G C -0.589 174.261 174.900 -0.084 0.000 0.990 158 G CA 0.174 45.245 45.100 -0.048 0.000 0.671 158 G HN 0.598 nan 8.290 nan 0.000 0.521 159 V N 1.554 121.443 119.914 -0.042 0.000 2.481 159 V HA 0.759 4.879 4.120 0.000 0.000 0.286 159 V C 0.108 176.213 176.094 0.017 0.000 1.042 159 V CA -0.938 61.345 62.300 -0.028 0.000 0.928 159 V CB 1.883 33.755 31.823 0.081 0.000 0.986 159 V HN 0.339 nan 8.190 nan 0.000 0.462 160 L N 5.509 126.740 121.223 0.013 0.000 2.406 160 L HA 0.638 4.978 4.340 0.000 0.000 0.270 160 L C -0.861 176.019 176.870 0.016 0.000 0.982 160 L CA -0.181 54.673 54.840 0.023 0.000 0.843 160 L CB 1.458 43.516 42.059 -0.001 0.000 1.225 160 L HN 0.622 nan 8.230 nan 0.000 0.412 161 N N 2.377 121.077 118.700 0.000 0.000 2.430 161 N HA 0.625 5.365 4.740 0.000 0.000 0.298 161 N C -0.984 174.417 175.510 -0.182 0.000 1.130 161 N CA -0.320 52.624 53.050 -0.177 0.000 0.894 161 N CB 2.202 40.486 38.487 -0.337 0.000 1.209 161 N HN 0.533 nan 8.380 nan 0.000 0.503 162 S N 0.370 115.858 115.700 -0.353 0.000 2.543 162 S HA 0.584 5.054 4.470 0.000 0.000 0.271 162 S C -1.862 172.658 174.600 -0.134 0.000 1.148 162 S CA -0.755 57.413 58.200 -0.054 0.000 0.914 162 S CB 0.675 63.909 63.200 0.057 0.000 1.096 162 S HN 0.433 nan 8.310 nan 0.000 0.471 163 W N 2.769 124.145 121.300 0.127 0.000 2.689 163 W HA 0.410 5.070 4.660 0.000 0.000 0.340 163 W C 0.432 177.027 176.519 0.126 0.000 1.060 163 W CA -0.869 56.563 57.345 0.145 0.000 1.218 163 W CB 1.830 31.364 29.460 0.125 0.000 1.410 163 W HN 0.784 nan 8.180 nan 0.000 0.528 164 T N -1.522 113.240 114.554 0.347 0.000 2.881 164 T HA 0.168 4.518 4.350 0.000 0.000 0.278 164 T C -0.100 174.772 174.700 0.288 0.000 0.982 164 T CA -0.531 61.708 62.100 0.230 0.000 0.989 164 T CB 2.113 71.059 68.868 0.130 0.000 1.058 164 T HN 0.221 nan 8.240 nan 0.000 0.529 165 D N -0.326 120.191 120.400 0.195 0.000 2.411 165 D HA 0.103 4.744 4.640 0.000 0.000 0.251 165 D C 0.060 176.419 176.300 0.098 0.000 1.201 165 D CA -0.401 53.725 54.000 0.210 0.000 0.996 165 D CB 0.978 41.851 40.800 0.122 0.000 1.101 165 D HN 0.681 nan 8.370 nan 0.000 0.504 166 Q N 0.913 120.700 119.800 -0.022 0.000 2.274 166 Q HA -0.016 4.325 4.340 0.000 0.000 0.280 166 Q C -0.788 175.072 176.000 -0.233 0.000 1.047 166 Q CA -0.169 55.359 55.803 -0.458 0.000 0.907 166 Q CB 0.537 29.016 28.738 -0.431 0.000 1.171 166 Q HN 0.246 nan 8.270 nan 0.000 0.381 167 D N 1.671 121.916 120.400 -0.259 0.000 2.371 167 D HA -0.006 4.634 4.640 0.000 0.000 0.256 167 D C 0.360 176.584 176.300 -0.125 0.000 1.193 167 D CA 0.066 53.977 54.000 -0.149 0.000 0.881 167 D CB 0.933 41.650 40.800 -0.137 0.000 1.143 167 D HN 0.535 nan 8.370 nan 0.000 0.473 168 S N 3.435 119.086 115.700 -0.082 0.000 2.603 168 S HA -0.058 4.413 4.470 0.000 0.000 0.229 168 S C 1.191 175.756 174.600 -0.059 0.000 0.972 168 S CA 0.228 58.390 58.200 -0.063 0.000 0.935 168 S CB 0.026 63.202 63.200 -0.040 0.000 0.769 168 S HN 0.409 nan 8.310 nan 0.000 0.536 169 K N 1.800 122.161 120.400 -0.065 0.000 2.262 169 K HA 0.106 4.426 4.320 0.000 0.000 0.200 169 K C 0.673 177.235 176.600 -0.063 0.000 1.058 169 K CA 1.183 57.437 56.287 -0.055 0.000 0.974 169 K CB -0.238 32.234 32.500 -0.046 0.000 0.910 169 K HN 0.623 nan 8.250 nan 0.000 0.484 170 D N -1.268 119.084 120.400 -0.080 0.000 2.527 170 D HA 0.125 4.765 4.640 0.000 0.000 0.224 170 D C -0.229 175.998 176.300 -0.121 0.000 1.217 170 D CA -0.161 53.788 54.000 -0.084 0.000 0.819 170 D CB 0.486 41.249 40.800 -0.062 0.000 1.061 170 D HN -0.149 nan 8.370 nan 0.000 0.515 171 S N -0.572 115.037 115.700 -0.152 0.000 3.445 171 S HA -0.181 4.289 4.470 0.000 0.000 0.319 171 S C 0.565 175.020 174.600 -0.242 0.000 1.209 171 S CA 1.215 59.290 58.200 -0.209 0.000 0.934 171 S CB -2.296 60.773 63.200 -0.218 0.000 0.999 171 S HN 0.867 nan 8.310 nan 0.000 0.582 172 T N -1.500 112.922 114.554 -0.221 0.000 2.923 172 T HA 0.767 5.117 4.350 0.000 0.000 0.281 172 T C -0.310 174.135 174.700 -0.425 0.000 0.995 172 T CA -0.661 61.331 62.100 -0.180 0.000 0.985 172 T CB 1.134 69.957 68.868 -0.075 0.000 1.114 172 T HN 0.157 nan 8.240 nan 0.000 0.548 173 Y N -0.682 119.419 120.300 -0.331 0.000 2.549 173 Y HA 0.666 5.216 4.550 0.000 0.000 0.339 173 Y C 0.557 176.017 175.900 -0.733 0.000 1.053 173 Y CA -0.796 57.020 58.100 -0.474 0.000 1.105 173 Y CB 2.575 40.725 38.460 -0.517 0.000 1.258 173 Y HN 0.744 nan 8.280 nan 0.000 0.478 174 S N 2.375 117.991 115.700 -0.141 0.000 2.569 174 S HA 0.734 5.205 4.470 0.000 0.000 0.280 174 S C -1.276 173.462 174.600 0.230 0.000 1.111 174 S CA -0.897 57.326 58.200 0.039 0.000 0.887 174 S CB 1.803 65.024 63.200 0.035 0.000 1.095 174 S HN 0.643 nan 8.310 nan 0.000 0.476 175 M N 1.588 121.374 119.600 0.311 0.000 2.484 175 M HA 0.700 5.180 4.480 0.000 0.000 0.289 175 M C -1.583 174.782 176.300 0.109 0.000 1.206 175 M CA -0.310 55.028 55.300 0.064 0.000 0.892 175 M CB 2.140 34.662 32.600 -0.130 0.000 1.712 175 M HN 0.550 nan 8.290 nan 0.000 0.462 176 S N 1.718 117.428 115.700 0.016 0.000 2.500 176 S HA 0.748 5.218 4.470 0.000 0.000 0.301 176 S C -1.506 173.076 174.600 -0.030 0.000 1.092 176 S CA -0.460 57.831 58.200 0.151 0.000 1.030 176 S CB 1.818 65.190 63.200 0.286 0.000 1.031 176 S HN 0.763 nan 8.310 nan 0.000 0.483 177 S N 2.890 118.609 115.700 0.031 0.000 2.647 177 S HA 0.662 5.133 4.470 0.000 0.000 0.300 177 S C -1.176 173.579 174.600 0.259 0.000 1.129 177 S CA -0.402 57.884 58.200 0.143 0.000 1.029 177 S CB 1.199 64.527 63.200 0.213 0.000 1.007 177 S HN 0.724 nan 8.310 nan 0.000 0.484 178 T N 5.051 119.671 114.554 0.111 0.000 2.786 178 T HA 0.478 4.828 4.350 0.000 0.000 0.283 178 T C -1.002 173.545 174.700 -0.255 0.000 0.992 178 T CA -0.413 61.653 62.100 -0.057 0.000 0.954 178 T CB 1.085 69.906 68.868 -0.078 0.000 0.934 178 T HN 0.532 nan 8.240 nan 0.000 0.440 179 L N 3.931 124.787 121.223 -0.612 0.000 2.287 179 L HA 0.630 4.970 4.340 0.000 0.000 0.287 179 L C -0.332 176.294 176.870 -0.407 0.000 1.022 179 L CA 0.169 54.573 54.840 -0.727 0.000 0.814 179 L CB 1.149 42.363 42.059 -1.408 0.000 1.217 179 L HN 0.553 nan 8.230 nan 0.000 0.420 180 T N 6.501 120.907 114.554 -0.247 0.000 2.797 180 T HA 0.733 5.084 4.350 0.000 0.000 0.279 180 T C -0.271 174.370 174.700 -0.099 0.000 0.991 180 T CA -0.261 61.742 62.100 -0.161 0.000 0.979 180 T CB 0.965 69.763 68.868 -0.117 0.000 0.943 180 T HN 0.504 nan 8.240 nan 0.000 0.444 181 L N 1.415 122.597 121.223 -0.069 0.000 2.251 181 L HA 0.682 5.022 4.340 0.000 0.000 0.244 181 L C 0.608 177.475 176.870 -0.004 0.000 1.095 181 L CA -1.395 53.446 54.840 0.001 0.000 0.910 181 L CB 1.690 43.803 42.059 0.090 0.000 1.516 181 L HN 0.605 nan 8.230 nan 0.000 0.429 182 T N -3.333 111.238 114.554 0.027 0.000 2.899 182 T HA 0.194 4.545 4.350 0.000 0.000 0.284 182 T C 0.700 175.428 174.700 0.048 0.000 1.004 182 T CA -0.628 61.483 62.100 0.018 0.000 1.043 182 T CB 1.602 70.481 68.868 0.019 0.000 1.013 182 T HN 0.713 nan 8.240 nan 0.000 0.518 183 K N 0.601 121.021 120.400 0.033 0.000 2.063 183 K HA -0.196 4.124 4.320 0.000 0.000 0.208 183 K C 1.308 177.970 176.600 0.102 0.000 1.048 183 K CA 1.768 58.099 56.287 0.073 0.000 0.928 183 K CB -0.295 32.227 32.500 0.036 0.000 0.713 183 K HN 0.608 nan 8.250 nan 0.000 0.442 184 D N 0.839 121.267 120.400 0.047 0.000 2.104 184 D HA -0.188 4.452 4.640 0.000 0.000 0.194 184 D C 1.794 178.085 176.300 -0.014 0.000 0.994 184 D CA 1.208 55.218 54.000 0.016 0.000 0.830 184 D CB -0.098 40.702 40.800 0.001 0.000 0.959 184 D HN 0.432 nan 8.370 nan 0.000 0.452 185 E N -0.719 119.478 120.200 -0.004 0.000 2.204 185 E HA -0.175 4.175 4.350 0.000 0.000 0.194 185 E C 1.992 178.530 176.600 -0.102 0.000 0.989 185 E CA 0.289 56.638 56.400 -0.086 0.000 0.824 185 E CB -0.048 29.655 29.700 0.004 0.000 0.756 185 E HN 0.375 nan 8.360 nan 0.000 0.477 186 Y N 1.384 121.673 120.300 -0.017 0.000 2.181 186 Y HA -0.143 4.407 4.550 0.000 0.000 0.288 186 Y C 1.593 177.547 175.900 0.091 0.000 1.146 186 Y CA 1.699 59.855 58.100 0.092 0.000 1.164 186 Y CB 0.212 38.680 38.460 0.013 0.000 0.982 186 Y HN 0.005 nan 8.280 nan 0.000 0.515 187 E N -0.236 119.902 120.200 -0.104 0.000 2.511 187 E HA -0.078 4.272 4.350 0.000 0.000 0.196 187 E C 1.746 178.249 176.600 -0.161 0.000 1.066 187 E CA 0.040 56.348 56.400 -0.153 0.000 0.871 187 E CB 0.091 29.782 29.700 -0.015 0.000 0.863 187 E HN 0.379 nan 8.360 nan 0.000 0.520 188 R N -0.021 120.329 120.500 -0.250 0.000 2.312 188 R HA 0.051 4.391 4.340 0.000 0.000 0.205 188 R C 0.190 176.333 176.300 -0.261 0.000 0.904 188 R CA 0.192 56.123 56.100 -0.281 0.000 1.052 188 R CB 0.409 30.489 30.300 -0.368 0.000 1.014 188 R HN 0.070 nan 8.270 nan 0.000 0.503 189 H N -1.856 117.166 119.070 -0.080 0.000 2.676 189 H HA 0.207 4.763 4.556 0.000 0.000 0.352 189 H C -0.099 175.134 175.328 -0.158 0.000 1.193 189 H CA -0.728 55.229 56.048 -0.151 0.000 1.243 189 H CB 1.743 31.355 29.762 -0.250 0.000 1.751 189 H HN -0.073 nan 8.280 nan 0.000 0.567 190 N N -0.496 118.156 118.700 -0.079 0.000 2.724 190 N HA -0.003 4.737 4.740 0.000 0.000 0.226 190 N C -0.485 174.940 175.510 -0.141 0.000 1.030 190 N CA 0.216 53.223 53.050 -0.071 0.000 1.038 190 N CB 0.595 39.051 38.487 -0.053 0.000 1.475 190 N HN 0.319 nan 8.380 nan 0.000 0.472 191 S N -0.109 115.420 115.700 -0.285 0.000 2.480 191 S HA 0.366 4.836 4.470 0.000 0.000 0.286 191 S C -1.404 172.844 174.600 -0.588 0.000 1.180 191 S CA -0.308 57.705 58.200 -0.311 0.000 1.075 191 S CB 0.634 63.713 63.200 -0.201 0.000 0.996 191 S HN 0.272 nan 8.310 nan 0.000 0.487 192 Y N 1.143 121.185 120.300 -0.431 0.000 2.338 192 Y HA 0.387 4.937 4.550 0.000 0.000 0.328 192 Y C 0.455 176.245 175.900 -0.183 0.000 0.965 192 Y CA -0.601 57.306 58.100 -0.323 0.000 1.208 192 Y CB 1.645 39.752 38.460 -0.589 0.000 1.132 192 Y HN 0.465 nan 8.280 nan 0.000 0.469 193 T N 2.798 117.382 114.554 0.051 0.000 2.792 193 T HA 0.243 4.593 4.350 0.000 0.000 0.280 193 T C -1.041 173.553 174.700 -0.176 0.000 0.990 193 T CA -0.516 61.561 62.100 -0.038 0.000 0.960 193 T CB 0.922 69.741 68.868 -0.081 0.000 0.939 193 T HN 0.713 nan 8.240 nan 0.000 0.439 194 c N 4.424 122.794 118.600 -0.384 0.000 2.239 194 c HA 0.570 5.140 4.570 0.000 0.000 0.325 194 c C 0.161 173.990 174.090 -0.436 0.000 1.231 194 c CA -0.459 55.397 56.329 -0.789 0.000 1.652 194 c CB -1.111 40.938 42.510 -0.769 0.000 2.284 194 c HN 0.983 nan 8.230 nan 0.000 0.499 195 E N 4.015 123.976 120.200 -0.399 0.000 2.176 195 E HA 0.691 5.041 4.350 0.000 0.000 0.267 195 E C -0.819 175.651 176.600 -0.216 0.000 0.893 195 E CA -0.296 55.961 56.400 -0.237 0.000 0.761 195 E CB 1.683 31.284 29.700 -0.165 0.000 1.133 195 E HN 0.894 nan 8.360 nan 0.000 0.409 196 A N 3.114 125.831 122.820 -0.172 0.000 2.374 196 A HA 0.670 4.990 4.320 0.000 0.000 0.317 196 A C -0.702 176.829 177.584 -0.089 0.000 1.094 196 A CA -0.594 51.353 52.037 -0.151 0.000 0.765 196 A CB 2.007 20.886 19.000 -0.202 0.000 1.268 196 A HN 0.541 nan 8.150 nan 0.000 0.438 197 T N 2.115 116.635 114.554 -0.056 0.000 2.792 197 T HA 0.627 4.977 4.350 0.000 0.000 0.280 197 T C -0.846 173.884 174.700 0.051 0.000 0.990 197 T CA -0.102 61.992 62.100 -0.011 0.000 0.960 197 T CB 0.421 69.280 68.868 -0.014 0.000 0.939 197 T HN 0.683 nan 8.240 nan 0.000 0.439 198 H N 1.383 120.407 119.070 -0.077 0.000 3.064 198 H HA 0.267 4.824 4.556 0.000 0.000 0.352 198 H C 0.643 175.953 175.328 -0.031 0.000 1.260 198 H CA -0.640 55.366 56.048 -0.071 0.000 1.160 198 H CB 1.967 31.665 29.762 -0.107 0.000 1.879 198 H HN 0.605 nan 8.280 nan 0.000 0.544 199 K N 0.857 120.982 120.400 -0.459 0.000 2.160 199 K HA -0.127 4.193 4.320 0.000 0.000 0.206 199 K C 1.157 177.698 176.600 -0.097 0.000 1.047 199 K CA 2.201 58.324 56.287 -0.274 0.000 0.930 199 K CB -0.134 32.155 32.500 -0.352 0.000 0.720 199 K HN 0.609 nan 8.250 nan 0.000 0.450 200 T N -1.784 112.781 114.554 0.019 0.000 3.227 200 T HA 0.024 4.374 4.350 0.000 0.000 0.257 200 T C 0.477 175.229 174.700 0.088 0.000 1.162 200 T CA 0.158 62.335 62.100 0.128 0.000 1.051 200 T CB -0.009 69.018 68.868 0.266 0.000 0.953 200 T HN 0.091 nan 8.240 nan 0.000 0.535 201 S N 0.072 115.805 115.700 0.055 0.000 2.548 201 S HA 0.418 4.888 4.470 0.000 0.000 0.278 201 S C 0.926 175.534 174.600 0.013 0.000 1.150 201 S CA -0.103 58.117 58.200 0.034 0.000 0.907 201 S CB 1.447 64.669 63.200 0.037 0.000 1.108 201 S HN 0.374 nan 8.310 nan 0.000 0.459 202 T N 0.611 115.169 114.554 0.006 0.000 3.023 202 T HA 0.158 4.508 4.350 0.000 0.000 0.266 202 T C 0.860 175.557 174.700 -0.005 0.000 1.093 202 T CA 0.910 63.009 62.100 -0.002 0.000 1.129 202 T CB -0.429 68.438 68.868 -0.002 0.000 0.899 202 T HN 0.812 nan 8.240 nan 0.000 0.491 203 S N 1.800 117.498 115.700 -0.004 0.000 2.578 203 S HA 0.659 5.129 4.470 0.000 0.000 0.301 203 S C -3.019 171.572 174.600 -0.014 0.000 1.091 203 S CA -1.854 56.340 58.200 -0.010 0.000 1.032 203 S CB 1.594 64.787 63.200 -0.011 0.000 1.064 203 S HN 0.149 nan 8.310 nan 0.000 0.508 204 P HA 0.214 nan 4.420 nan 0.000 0.267 204 P C -0.838 176.437 177.300 -0.042 0.000 1.200 204 P CA -0.187 62.891 63.100 -0.036 0.000 0.772 204 P CB 0.257 31.929 31.700 -0.047 0.000 0.855 205 I N 2.412 122.949 120.570 -0.055 0.000 2.312 205 I HA 0.153 4.323 4.170 0.000 0.000 0.291 205 I C 0.434 176.499 176.117 -0.087 0.000 1.031 205 I CA -0.524 60.739 61.300 -0.062 0.000 1.293 205 I CB 0.968 38.925 38.000 -0.071 0.000 1.403 205 I HN 0.019 nan 8.210 nan 0.000 0.484 206 V N 6.681 126.551 119.914 -0.072 0.000 2.547 206 V HA 0.503 4.623 4.120 0.000 0.000 0.299 206 V C -0.183 175.868 176.094 -0.072 0.000 1.040 206 V CA -0.640 61.611 62.300 -0.082 0.000 0.913 206 V CB 2.025 33.810 31.823 -0.063 0.000 0.992 206 V HN 0.649 nan 8.190 nan 0.000 0.449 207 K N 2.831 123.178 120.400 -0.088 0.000 2.581 207 K HA 0.687 5.008 4.320 0.000 0.000 0.249 207 K C -0.863 175.719 176.600 -0.029 0.000 0.966 207 K CA -0.159 56.096 56.287 -0.053 0.000 0.811 207 K CB 1.906 34.367 32.500 -0.065 0.000 1.223 207 K HN 0.924 nan 8.250 nan 0.000 0.438 208 S N 1.989 117.709 115.700 0.033 0.000 2.656 208 S HA 0.845 5.315 4.470 0.000 0.000 0.273 208 S C -1.162 173.556 174.600 0.196 0.000 1.168 208 S CA -0.944 57.295 58.200 0.066 0.000 0.817 208 S CB 0.935 64.124 63.200 -0.019 0.000 1.146 208 S HN 0.647 nan 8.310 nan 0.000 0.475 209 F N -1.102 118.916 119.950 0.115 0.000 2.668 209 F HA 0.835 5.362 4.527 0.000 0.000 0.309 209 F C -1.936 173.960 175.800 0.159 0.000 1.117 209 F CA -1.007 57.059 58.000 0.110 0.000 0.951 209 F CB 0.893 39.954 39.000 0.101 0.000 1.323 209 F HN 0.501 nan 8.300 nan 0.000 0.451 210 N N 1.220 120.120 118.700 0.334 0.000 2.372 210 N HA 0.471 5.211 4.740 0.000 0.000 0.285 210 N C -1.420 174.310 175.510 0.367 0.000 1.008 210 N CA -0.989 52.187 53.050 0.211 0.000 0.880 210 N CB 1.795 40.349 38.487 0.111 0.000 1.239 210 N HN 0.773 nan 8.380 nan 0.000 0.484 211 R N 0.819 121.529 120.500 0.350 0.000 2.349 211 R HA 0.602 4.942 4.340 0.000 0.000 0.299 211 R C -0.593 175.790 176.300 0.139 0.000 1.027 211 R CA -0.387 55.894 56.100 0.301 0.000 0.958 211 R CB 0.920 31.381 30.300 0.269 0.000 1.047 211 R HN 0.562 nan 8.270 nan 0.000 0.468 212 N N 0.280 119.045 118.700 0.109 0.000 3.634 212 N HA 0.264 5.004 4.740 0.000 0.000 0.303 212 N C -1.578 173.964 175.510 0.054 0.000 1.336 212 N CA -0.950 52.138 53.050 0.063 0.000 0.652 212 N CB 1.154 39.675 38.487 0.056 0.000 3.532 212 N HN 0.647 nan 8.380 nan 0.000 0.466 213 E N 0.408 120.633 120.200 0.042 0.000 2.321 213 E HA 0.602 4.952 4.350 0.000 0.000 0.278 213 E C -1.260 175.358 176.600 0.029 0.000 0.902 213 E CA -0.491 55.931 56.400 0.035 0.000 0.758 213 E CB 2.041 31.758 29.700 0.027 0.000 1.213 213 E HN 0.733 nan 8.360 nan 0.000 0.426 214 C N 0.000 119.316 119.300 0.027 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.031 59.018 0.022 0.000 1.963 214 C CB 0.000 27.752 27.740 0.020 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568