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 3o41_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILQPSQTLSL TcSFSGFSLS TSGMSWIRQP SGKGLEWLAH DATA SEQUENCE IYWDDDKRYN PSLKSRLTIS KDTSRNQVFL KVDTADTATY YcARLYGFTF DATA SEQUENCE AYWGQGTLVT VSAAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.980 176.000 -0.034 0.000 1.003 1 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 2 V N 2.065 121.885 119.914 -0.158 0.000 2.455 2 V HA 0.736 4.845 4.120 -0.017 0.000 0.273 2 V C 0.444 176.497 176.094 -0.069 0.000 1.045 2 V CA 0.655 62.832 62.300 -0.206 0.000 0.976 2 V CB 0.911 32.230 31.823 -0.840 0.000 0.993 2 V HN 0.790 nan 8.190 nan 0.000 0.475 3 T N 3.708 118.323 114.554 0.102 0.000 2.906 3 T HA 0.856 5.195 4.350 -0.017 0.000 0.295 3 T C -1.124 173.706 174.700 0.217 0.000 1.061 3 T CA -0.810 61.374 62.100 0.140 0.000 1.000 3 T CB 1.848 70.777 68.868 0.101 0.000 1.103 3 T HN 0.217 nan 8.240 nan 0.000 0.486 4 L N 1.099 122.438 121.223 0.193 0.000 2.409 4 L HA 0.756 5.086 4.340 -0.017 0.000 0.262 4 L C -0.517 176.435 176.870 0.135 0.000 0.992 4 L CA -0.749 54.204 54.840 0.189 0.000 0.817 4 L CB 2.491 44.645 42.059 0.157 0.000 1.350 4 L HN 0.858 nan 8.230 nan 0.000 0.411 5 K N 1.624 122.086 120.400 0.104 0.000 2.565 5 K HA 0.546 4.856 4.320 -0.017 0.000 0.249 5 K C -1.343 175.315 176.600 0.098 0.000 0.958 5 K CA -0.570 55.773 56.287 0.095 0.000 0.806 5 K CB 1.573 34.115 32.500 0.071 0.000 1.194 5 K HN 0.560 nan 8.250 nan 0.000 0.434 6 E N 1.157 121.434 120.200 0.128 0.000 2.313 6 E HA 0.297 4.636 4.350 -0.017 0.000 0.272 6 E C -0.901 175.795 176.600 0.161 0.000 1.038 6 E CA -0.348 56.173 56.400 0.202 0.000 0.863 6 E CB 1.578 31.446 29.700 0.280 0.000 1.060 6 E HN 0.552 nan 8.360 nan 0.000 0.402 7 S N 0.163 115.969 115.700 0.177 0.000 2.541 7 S HA 0.915 5.374 4.470 -0.017 0.000 0.280 7 S C -0.154 174.487 174.600 0.068 0.000 1.112 7 S CA -0.624 57.635 58.200 0.099 0.000 0.925 7 S CB 2.012 65.257 63.200 0.075 0.000 1.067 7 S HN 0.635 nan 8.310 nan 0.000 0.479 8 G N 0.597 109.404 108.800 0.012 0.000 2.663 8 G HA2 0.667 4.617 3.960 -0.017 0.000 0.299 8 G HA3 0.667 4.617 3.960 -0.017 0.000 0.299 8 G C -2.700 172.168 174.900 -0.053 0.000 1.372 8 G CA -1.111 43.962 45.100 -0.045 0.000 0.781 8 G HN 0.530 nan 8.290 nan 0.000 0.491 9 P HA 0.167 nan 4.420 nan 0.000 0.236 9 P C 1.520 178.781 177.300 -0.066 0.000 1.177 9 P CA 1.346 64.407 63.100 -0.065 0.000 0.773 9 P CB 0.474 32.131 31.700 -0.071 0.000 0.878 10 G N 0.468 109.227 108.800 -0.069 0.000 2.779 10 G HA2 -0.318 3.632 3.960 -0.017 0.000 0.230 10 G HA3 -0.318 3.632 3.960 -0.017 0.000 0.230 10 G C 0.138 174.997 174.900 -0.067 0.000 1.243 10 G CA 0.378 45.433 45.100 -0.075 0.000 0.769 10 G HN 0.544 nan 8.290 nan 0.000 0.516 11 I N 0.789 121.328 120.570 -0.050 0.000 2.722 11 I HA 0.584 4.744 4.170 -0.017 0.000 0.292 11 I C -1.440 174.673 176.117 -0.007 0.000 1.267 11 I CA -1.311 59.977 61.300 -0.019 0.000 1.036 11 I CB 1.666 39.669 38.000 0.005 0.000 1.281 11 I HN 0.594 nan 8.210 nan 0.000 0.423 12 L N 4.350 125.576 121.223 0.005 0.000 2.479 12 L HA 0.585 4.914 4.340 -0.017 0.000 0.255 12 L C -0.776 176.108 176.870 0.023 0.000 1.026 12 L CA -0.805 54.037 54.840 0.003 0.000 0.842 12 L CB 0.942 42.983 42.059 -0.029 0.000 1.444 12 L HN 0.749 nan 8.230 nan 0.000 0.409 13 Q N 0.888 120.699 119.800 0.019 0.000 2.260 13 Q HA 0.566 4.896 4.340 -0.017 0.000 0.242 13 Q C -2.337 173.671 176.000 0.013 0.000 0.932 13 Q CA -1.584 54.234 55.803 0.026 0.000 0.891 13 Q CB 1.483 30.234 28.738 0.021 0.000 1.222 13 Q HN 0.552 nan 8.270 nan 0.000 0.453 14 P HA -0.112 nan 4.420 nan 0.000 0.264 14 P C -0.428 176.872 177.300 -0.000 0.000 1.183 14 P CA 1.281 64.386 63.100 0.010 0.000 0.763 14 P CB 0.773 32.482 31.700 0.014 0.000 0.807 15 S N 0.095 115.791 115.700 -0.007 0.000 1.794 15 S HA -0.172 4.288 4.470 -0.017 0.000 0.246 15 S C 0.273 174.860 174.600 -0.022 0.000 1.023 15 S CA 0.303 58.495 58.200 -0.013 0.000 1.311 15 S CB -1.984 61.210 63.200 -0.010 0.000 1.603 15 S HN 0.517 nan 8.310 nan 0.000 0.545 16 Q N 1.244 121.030 119.800 -0.024 0.000 2.316 16 Q HA 0.575 4.905 4.340 -0.017 0.000 0.215 16 Q C -0.368 175.602 176.000 -0.049 0.000 1.020 16 Q CA 0.234 56.016 55.803 -0.034 0.000 0.970 16 Q CB 0.546 29.265 28.738 -0.031 0.000 1.187 16 Q HN 0.423 nan 8.270 nan 0.000 0.546 17 T N 1.598 116.116 114.554 -0.061 0.000 2.767 17 T HA 0.323 4.663 4.350 -0.017 0.000 0.284 17 T C -0.860 173.776 174.700 -0.105 0.000 0.973 17 T CA -0.587 61.464 62.100 -0.081 0.000 0.996 17 T CB 0.515 69.335 68.868 -0.080 0.000 0.927 17 T HN 0.233 nan 8.240 nan 0.000 0.456 18 L N 4.031 125.170 121.223 -0.140 0.000 2.281 18 L HA 0.501 4.830 4.340 -0.017 0.000 0.285 18 L C -0.215 176.523 176.870 -0.220 0.000 1.074 18 L CA 0.230 54.953 54.840 -0.195 0.000 0.817 18 L CB 0.589 42.486 42.059 -0.271 0.000 1.168 18 L HN 0.486 nan 8.230 nan 0.000 0.434 19 S N 6.478 122.063 115.700 -0.192 0.000 2.474 19 S HA 0.656 5.116 4.470 -0.017 0.000 0.321 19 S C -0.404 174.086 174.600 -0.184 0.000 1.080 19 S CA -0.477 57.617 58.200 -0.176 0.000 1.106 19 S CB 0.647 63.774 63.200 -0.121 0.000 0.984 19 S HN 0.548 nan 8.310 nan 0.000 0.464 20 L N 2.621 123.687 121.223 -0.260 0.000 2.334 20 L HA 0.639 4.968 4.340 -0.017 0.000 0.273 20 L C 0.070 176.968 176.870 0.047 0.000 1.013 20 L CA -0.492 54.197 54.840 -0.251 0.000 0.816 20 L CB 2.034 43.653 42.059 -0.733 0.000 1.278 20 L HN 0.446 nan 8.230 nan 0.000 0.431 21 T N 0.540 115.249 114.554 0.257 0.000 2.824 21 T HA 0.274 4.614 4.350 -0.017 0.000 0.282 21 T C -1.137 173.814 174.700 0.419 0.000 0.993 21 T CA -0.367 61.967 62.100 0.390 0.000 0.967 21 T CB 1.529 70.590 68.868 0.320 0.000 0.960 21 T HN 0.610 nan 8.240 nan 0.000 0.441 22 c N 3.660 122.436 118.600 0.293 0.000 2.281 22 c HA 0.706 5.266 4.570 -0.017 0.000 0.323 22 c C 0.095 174.182 174.090 -0.005 0.000 1.270 22 c CA -0.361 56.020 56.329 0.088 0.000 1.559 22 c CB -0.927 41.478 42.510 -0.174 0.000 2.239 22 c HN 0.869 nan 8.230 nan 0.000 0.488 23 S N 5.866 121.565 115.700 -0.001 0.000 2.433 23 S HA 0.755 5.215 4.470 -0.017 0.000 0.310 23 S C -0.603 173.970 174.600 -0.045 0.000 1.097 23 S CA -0.385 57.747 58.200 -0.114 0.000 1.103 23 S CB 0.528 63.677 63.200 -0.085 0.000 0.992 23 S HN 0.720 nan 8.310 nan 0.000 0.469 24 F N 0.477 120.339 119.950 -0.146 0.000 2.611 24 F HA 0.945 5.462 4.527 -0.015 0.000 0.324 24 F C -0.058 175.601 175.800 -0.234 0.000 1.061 24 F CA -1.063 56.847 58.000 -0.150 0.000 0.954 24 F CB 1.135 40.043 39.000 -0.153 0.000 1.301 24 F HN 0.509 nan 8.300 nan 0.000 0.482 25 S N -1.099 114.656 115.700 0.092 0.000 2.625 25 S HA 0.695 5.155 4.470 -0.017 0.000 0.271 25 S C 0.039 174.689 174.600 0.084 0.000 1.161 25 S CA -0.423 57.764 58.200 -0.022 0.000 0.820 25 S CB 1.019 64.189 63.200 -0.050 0.000 1.137 25 S HN 2.464 nan 8.310 nan 0.000 0.470 26 G N -0.057 108.765 108.800 0.037 0.000 2.175 26 G HA2 -0.047 3.903 3.960 -0.017 0.000 0.244 26 G HA3 -0.047 3.903 3.960 -0.017 0.000 0.244 26 G C -0.140 174.871 174.900 0.185 0.000 0.982 26 G CA 0.561 45.715 45.100 0.090 0.000 0.641 26 G HN 2.057 nan 8.290 nan 0.000 0.527 27 F N -1.335 118.604 119.950 -0.018 0.000 2.773 27 F HA 0.813 5.330 4.527 -0.018 0.000 0.314 27 F C -0.615 175.205 175.800 0.033 0.000 1.160 27 F CA -0.801 57.150 58.000 -0.082 0.000 0.920 27 F CB 1.121 39.983 39.000 -0.231 0.000 1.323 27 F HN 0.525 nan 8.300 nan 0.000 0.457 28 S N 1.265 116.965 115.700 0.002 0.000 2.500 28 S HA 0.495 4.955 4.470 -0.017 0.000 0.301 28 S C -0.124 174.509 174.600 0.056 0.000 1.092 28 S CA -0.768 57.426 58.200 -0.009 0.000 1.030 28 S CB 1.622 64.826 63.200 0.008 0.000 1.031 28 S HN 0.935 nan 8.310 nan 0.000 0.483 29 L N 3.828 125.105 121.223 0.092 0.000 2.610 29 L HA 0.095 4.425 4.340 -0.017 0.000 0.232 29 L C 1.523 178.504 176.870 0.186 0.000 1.149 29 L CA 0.377 55.295 54.840 0.130 0.000 0.872 29 L CB -0.168 41.988 42.059 0.162 0.000 0.992 29 L HN 0.678 nan 8.230 nan 0.000 0.447 30 S N -1.349 114.435 115.700 0.140 0.000 2.528 30 S HA 0.011 4.471 4.470 -0.017 0.000 0.219 30 S C 0.868 175.542 174.600 0.124 0.000 0.985 30 S CA 0.044 58.341 58.200 0.161 0.000 0.914 30 S CB 0.082 63.345 63.200 0.105 0.000 0.776 30 S HN 0.341 nan 8.310 nan 0.000 0.526 31 T N 2.889 117.458 114.554 0.025 0.000 2.853 31 T HA 0.089 4.429 4.350 -0.017 0.000 0.298 31 T C 0.216 174.746 174.700 -0.283 0.000 0.978 31 T CA 0.084 62.122 62.100 -0.103 0.000 1.152 31 T CB 0.795 69.547 68.868 -0.194 0.000 0.914 31 T HN 0.162 nan 8.240 nan 0.000 0.539 32 S N 2.456 117.885 115.700 -0.451 0.000 2.544 32 S HA 0.353 4.813 4.470 -0.017 0.000 0.290 32 S C 1.584 175.604 174.600 -0.966 0.000 1.276 32 S CA 0.737 58.270 58.200 -1.113 0.000 1.075 32 S CB -0.540 62.309 63.200 -0.586 0.000 0.849 32 S HN 1.201 nan 8.310 nan 0.000 0.494 33 G N 3.615 111.358 108.800 -1.763 0.000 2.194 33 G HA2 -0.255 3.695 3.960 -0.017 0.000 0.236 33 G HA3 -0.255 3.695 3.960 -0.017 0.000 0.236 33 G C 0.023 175.001 174.900 0.130 0.000 0.987 33 G CA 0.330 45.072 45.100 -0.596 0.000 0.635 33 G HN 0.793 nan 8.290 nan 0.000 0.520 34 M N 1.602 121.252 119.600 0.083 0.000 2.255 34 M HA 0.740 5.210 4.480 -0.017 0.000 0.336 34 M C 0.270 176.780 176.300 0.350 0.000 1.135 34 M CA 0.067 55.436 55.300 0.115 0.000 1.145 34 M CB 1.419 33.967 32.600 -0.086 0.000 1.473 34 M HN 0.247 nan 8.290 nan 0.000 0.462 35 S N 1.624 117.335 115.700 0.018 0.000 2.567 35 S HA 0.533 4.993 4.470 -0.017 0.000 0.270 35 S C -2.152 172.279 174.600 -0.280 0.000 1.152 35 S CA -0.731 57.523 58.200 0.090 0.000 0.835 35 S CB 0.701 64.115 63.200 0.356 0.000 1.115 35 S HN 0.690 nan 8.310 nan 0.000 0.459 36 W N 1.899 123.128 121.300 -0.118 0.000 2.496 36 W HA 0.790 5.438 4.660 -0.020 0.000 0.327 36 W C -0.406 176.002 176.519 -0.185 0.000 1.086 36 W CA -0.369 56.911 57.345 -0.108 0.000 1.222 36 W CB 0.819 30.250 29.460 -0.048 0.000 1.304 36 W HN 0.370 nan 8.180 nan 0.000 0.547 37 I N 3.298 123.974 120.570 0.176 0.000 2.722 37 I HA 0.486 4.645 4.170 -0.017 0.000 0.295 37 I C -0.359 175.887 176.117 0.216 0.000 1.161 37 I CA -1.343 60.035 61.300 0.129 0.000 1.032 37 I CB 2.197 40.233 38.000 0.060 0.000 1.244 37 I HN 0.433 nan 8.210 nan 0.000 0.421 38 R N 4.149 124.685 120.500 0.059 0.000 2.854 38 R HA 0.749 5.079 4.340 -0.017 0.000 0.271 38 R C -1.388 174.892 176.300 -0.032 0.000 0.994 38 R CA -0.917 55.081 56.100 -0.170 0.000 0.945 38 R CB 2.308 32.159 30.300 -0.748 0.000 1.194 38 R HN 0.633 nan 8.270 nan 0.000 0.476 39 Q N 1.911 121.670 119.800 -0.068 0.000 2.295 39 Q HA 0.403 4.732 4.340 -0.017 0.000 0.259 39 Q C -2.662 173.322 176.000 -0.026 0.000 0.966 39 Q CA -2.094 53.727 55.803 0.030 0.000 0.763 39 Q CB 2.711 31.561 28.738 0.187 0.000 1.283 39 Q HN 0.460 nan 8.270 nan 0.000 0.445 40 P HA 0.072 nan 4.420 nan 0.000 0.272 40 P C -0.765 176.548 177.300 0.022 0.000 1.223 40 P CA -0.119 62.980 63.100 -0.002 0.000 0.784 40 P CB 0.898 32.605 31.700 0.012 0.000 0.923 41 S N 1.425 117.143 115.700 0.029 0.000 2.575 41 S HA 0.251 4.711 4.470 -0.017 0.000 0.295 41 S C 1.555 176.179 174.600 0.040 0.000 1.267 41 S CA 1.148 59.370 58.200 0.037 0.000 1.074 41 S CB -0.953 62.274 63.200 0.045 0.000 0.829 41 S HN 0.924 nan 8.310 nan 0.000 0.497 42 G N 2.391 111.214 108.800 0.039 0.000 2.187 42 G HA2 -0.243 3.707 3.960 -0.017 0.000 0.261 42 G HA3 -0.243 3.707 3.960 -0.017 0.000 0.261 42 G C 0.122 175.042 174.900 0.032 0.000 1.000 42 G CA 0.478 45.599 45.100 0.036 0.000 0.718 42 G HN 0.521 nan 8.290 nan 0.000 0.519 43 K N -0.564 119.856 120.400 0.033 0.000 2.246 43 K HA 0.745 5.055 4.320 -0.017 0.000 0.239 43 K C 1.040 177.659 176.600 0.033 0.000 1.089 43 K CA -0.087 56.219 56.287 0.032 0.000 0.892 43 K CB 0.630 33.148 32.500 0.031 0.000 1.334 43 K HN 0.279 nan 8.250 nan 0.000 0.507 44 G N 0.058 108.878 108.800 0.034 0.000 2.543 44 G HA2 0.536 4.486 3.960 -0.017 0.000 0.267 44 G HA3 0.536 4.486 3.960 -0.017 0.000 0.267 44 G C -0.681 174.252 174.900 0.056 0.000 1.406 44 G CA -0.625 44.497 45.100 0.038 0.000 1.048 44 G HN 0.243 nan 8.290 nan 0.000 0.548 45 L N -0.233 121.031 121.223 0.068 0.000 2.317 45 L HA 0.493 4.822 4.340 -0.017 0.000 0.281 45 L C -0.009 176.931 176.870 0.116 0.000 1.024 45 L CA -0.412 54.492 54.840 0.107 0.000 0.810 45 L CB 1.968 44.102 42.059 0.126 0.000 1.240 45 L HN 0.553 nan 8.230 nan 0.000 0.427 46 E N 2.357 122.629 120.200 0.120 0.000 2.216 46 E HA 0.138 4.478 4.350 -0.017 0.000 0.260 46 E C -1.551 175.149 176.600 0.167 0.000 0.880 46 E CA -0.780 55.699 56.400 0.132 0.000 0.765 46 E CB 1.182 30.928 29.700 0.075 0.000 1.174 46 E HN 0.509 nan 8.360 nan 0.000 0.417 47 W N 6.497 127.820 121.300 0.038 0.000 2.216 47 W HA 0.190 4.842 4.660 -0.014 0.000 0.326 47 W C -0.463 176.103 176.519 0.077 0.000 1.319 47 W CA -0.041 57.317 57.345 0.023 0.000 1.213 47 W CB 0.590 30.046 29.460 -0.007 0.000 1.171 47 W HN 0.662 nan 8.180 nan 0.000 0.557 48 L N 4.309 125.012 121.223 -0.867 0.000 2.519 48 L HA 0.546 4.876 4.340 -0.017 0.000 0.194 48 L C 0.780 176.984 176.870 -1.110 0.000 1.072 48 L CA 0.255 54.682 54.840 -0.687 0.000 0.845 48 L CB -0.557 41.374 42.059 -0.213 0.000 1.138 48 L HN 0.522 nan 8.230 nan 0.000 0.487 49 A N -1.380 120.728 122.820 -1.187 0.000 2.608 49 A HA 0.630 4.939 4.320 -0.017 0.000 0.292 49 A C -1.979 175.533 177.584 -0.120 0.000 1.066 49 A CA -0.335 51.302 52.037 -0.667 0.000 0.676 49 A CB 1.177 20.044 19.000 -0.222 0.000 1.277 49 A HN 0.249 nan 8.150 nan 0.000 0.413 50 H N -0.113 118.971 119.070 0.023 0.000 2.717 50 H HA 0.787 5.333 4.556 -0.017 0.000 0.366 50 H C -1.540 173.721 175.328 -0.112 0.000 1.132 50 H CA -0.460 55.642 56.048 0.090 0.000 1.180 50 H CB 1.443 31.343 29.762 0.230 0.000 1.678 50 H HN 0.786 nan 8.280 nan 0.000 0.537 51 I N 5.073 125.304 120.570 -0.565 0.000 2.498 51 I HA 0.317 4.477 4.170 -0.017 0.000 0.290 51 I C -1.310 174.515 176.117 -0.487 0.000 1.032 51 I CA -0.654 60.423 61.300 -0.372 0.000 1.073 51 I CB 0.672 38.592 38.000 -0.134 0.000 1.251 51 I HN 0.588 nan 8.210 nan 0.000 0.426 52 Y N 5.340 125.563 120.300 -0.128 0.000 2.392 52 Y HA 0.150 4.690 4.550 -0.016 0.000 0.323 52 Y C 0.717 176.594 175.900 -0.039 0.000 1.291 52 Y CA -0.062 58.024 58.100 -0.024 0.000 1.345 52 Y CB 0.540 38.910 38.460 -0.149 0.000 1.320 52 Y HN 0.746 nan 8.280 nan 0.000 0.518 53 W N 0.427 121.861 121.300 0.224 0.000 2.341 53 W HA -0.185 4.461 4.660 -0.023 0.000 0.283 53 W C 0.721 177.310 176.519 0.116 0.000 1.215 53 W CA 1.510 58.930 57.345 0.126 0.000 1.211 53 W CB -0.422 29.103 29.460 0.109 0.000 1.131 53 W HN 0.519 nan 8.180 nan 0.000 0.552 54 D N -0.509 119.331 120.400 -0.933 0.000 2.358 54 D HA -0.013 4.617 4.640 -0.017 0.000 0.224 54 D C 0.471 176.597 176.300 -0.289 0.000 1.123 54 D CA 0.645 54.239 54.000 -0.677 0.000 0.833 54 D CB -0.780 39.431 40.800 -0.981 0.000 0.946 54 D HN 0.245 nan 8.370 nan 0.000 0.505 55 D N -0.433 119.875 120.400 -0.152 0.000 3.077 55 D HA -0.209 4.420 4.640 -0.017 0.000 0.212 55 D C -0.735 175.554 176.300 -0.019 0.000 1.125 55 D CA 0.981 54.956 54.000 -0.041 0.000 0.970 55 D CB -1.170 39.623 40.800 -0.012 0.000 1.110 55 D HN 0.458 nan 8.370 nan 0.000 0.419 56 D N 0.474 120.850 120.400 -0.039 0.000 2.382 56 D HA 0.348 4.978 4.640 -0.017 0.000 0.245 56 D C -0.125 176.277 176.300 0.169 0.000 1.120 56 D CA 0.426 54.463 54.000 0.062 0.000 0.890 56 D CB 0.542 41.345 40.800 0.006 0.000 1.201 56 D HN 0.179 nan 8.370 nan 0.000 0.433 57 K N 2.821 123.298 120.400 0.128 0.000 2.375 57 K HA 0.589 4.899 4.320 -0.017 0.000 0.249 57 K C -0.422 176.191 176.600 0.020 0.000 0.942 57 K CA -1.074 55.214 56.287 0.003 0.000 0.806 57 K CB 2.127 34.563 32.500 -0.106 0.000 1.227 57 K HN 0.247 nan 8.250 nan 0.000 0.430 58 R N 1.709 122.182 120.500 -0.044 0.000 2.670 58 R HA 0.463 4.793 4.340 -0.017 0.000 0.289 58 R C -1.182 175.076 176.300 -0.071 0.000 0.965 58 R CA -0.825 55.366 56.100 0.151 0.000 0.899 58 R CB 1.203 31.769 30.300 0.444 0.000 1.173 58 R HN 0.589 nan 8.270 nan 0.000 0.456 59 Y N -0.074 120.417 120.300 0.318 0.000 2.477 59 Y HA 0.240 4.778 4.550 -0.019 0.000 0.347 59 Y C 0.487 176.491 175.900 0.174 0.000 0.981 59 Y CA -0.999 57.156 58.100 0.091 0.000 1.033 59 Y CB 1.688 40.181 38.460 0.055 0.000 1.245 59 Y HN 0.429 nan 8.280 nan 0.000 0.455 60 N N 4.030 122.807 118.700 0.128 0.000 2.452 60 N HA 0.098 4.828 4.740 -0.017 0.000 0.266 60 N C -2.072 173.552 175.510 0.189 0.000 1.175 60 N CA -1.566 51.632 53.050 0.247 0.000 0.945 60 N CB 1.332 39.885 38.487 0.109 0.000 1.063 60 N HN 0.324 nan 8.380 nan 0.000 0.472 61 P HA -0.096 nan 4.420 nan 0.000 0.222 61 P C 1.297 178.650 177.300 0.089 0.000 1.147 61 P CA 0.797 63.976 63.100 0.131 0.000 0.790 61 P CB 0.256 32.033 31.700 0.128 0.000 0.780 62 S N -1.393 114.365 115.700 0.096 0.000 2.442 62 S HA -0.091 4.369 4.470 -0.017 0.000 0.236 62 S C 1.313 175.940 174.600 0.046 0.000 1.007 62 S CA 1.139 59.380 58.200 0.069 0.000 0.965 62 S CB -0.539 62.709 63.200 0.079 0.000 0.773 62 S HN -0.007 nan 8.310 nan 0.000 0.504 63 L N 0.270 121.518 121.223 0.041 0.000 3.039 63 L HA 0.427 4.757 4.340 -0.017 0.000 0.269 63 L C 1.641 178.499 176.870 -0.021 0.000 1.169 63 L CA 0.045 54.892 54.840 0.011 0.000 0.986 63 L CB -0.228 41.837 42.059 0.010 0.000 1.377 63 L HN 0.075 nan 8.230 nan 0.000 0.575 64 K N 1.119 121.515 120.400 -0.006 0.000 2.090 64 K HA -0.357 3.952 4.320 -0.017 0.000 0.218 64 K C 2.154 178.647 176.600 -0.178 0.000 1.055 64 K CA 2.599 58.842 56.287 -0.074 0.000 0.941 64 K CB -0.205 32.291 32.500 -0.006 0.000 0.722 64 K HN 0.467 nan 8.250 nan 0.000 0.458 65 S N 0.087 115.724 115.700 -0.106 0.000 2.419 65 S HA -0.137 4.323 4.470 -0.017 0.000 0.235 65 S C 1.701 176.226 174.600 -0.125 0.000 1.019 65 S CA 1.139 59.272 58.200 -0.110 0.000 0.982 65 S CB -0.283 62.880 63.200 -0.061 0.000 0.789 65 S HN 0.407 nan 8.310 nan 0.000 0.490 66 R N 0.199 120.633 120.500 -0.110 0.000 2.334 66 R HA 0.410 4.740 4.340 -0.017 0.000 0.216 66 R C -0.273 175.955 176.300 -0.119 0.000 0.905 66 R CA -0.002 56.040 56.100 -0.096 0.000 1.064 66 R CB 0.028 30.292 30.300 -0.061 0.000 1.046 66 R HN 0.388 nan 8.270 nan 0.000 0.508 67 L N 0.918 122.035 121.223 -0.177 0.000 2.317 67 L HA 0.406 4.736 4.340 -0.017 0.000 0.281 67 L C -0.399 176.344 176.870 -0.211 0.000 1.024 67 L CA -0.433 54.318 54.840 -0.148 0.000 0.810 67 L CB 2.165 44.200 42.059 -0.040 0.000 1.240 67 L HN -0.118 nan 8.230 nan 0.000 0.427 68 T N 3.772 118.315 114.554 -0.018 0.000 2.937 68 T HA 0.491 4.831 4.350 -0.017 0.000 0.297 68 T C -0.587 174.236 174.700 0.205 0.000 0.991 68 T CA -0.303 61.858 62.100 0.102 0.000 0.990 68 T CB 1.917 70.796 68.868 0.019 0.000 0.991 68 T HN 0.379 nan 8.240 nan 0.000 0.440 69 I N 3.184 123.965 120.570 0.353 0.000 2.525 69 I HA 0.769 4.928 4.170 -0.017 0.000 0.301 69 I C -0.257 175.987 176.117 0.210 0.000 0.992 69 I CA -0.107 61.330 61.300 0.228 0.000 1.162 69 I CB 1.221 39.308 38.000 0.145 0.000 1.332 69 I HN 0.851 nan 8.210 nan 0.000 0.458 70 S N 5.842 121.690 115.700 0.247 0.000 2.615 70 S HA 0.642 5.101 4.470 -0.017 0.000 0.269 70 S C -1.406 173.377 174.600 0.305 0.000 1.161 70 S CA -0.988 57.366 58.200 0.256 0.000 0.817 70 S CB 1.978 65.334 63.200 0.260 0.000 1.131 70 S HN 0.759 nan 8.310 nan 0.000 0.467 71 K N -0.251 120.309 120.400 0.267 0.000 2.512 71 K HA 0.692 5.001 4.320 -0.017 0.000 0.263 71 K C -2.106 174.645 176.600 0.252 0.000 0.966 71 K CA -0.732 55.670 56.287 0.190 0.000 0.851 71 K CB 2.017 34.588 32.500 0.118 0.000 1.395 71 K HN 0.486 nan 8.250 nan 0.000 0.440 72 D N 1.623 122.132 120.400 0.181 0.000 2.378 72 D HA 0.191 4.821 4.640 -0.017 0.000 0.265 72 D C -0.015 176.313 176.300 0.047 0.000 1.229 72 D CA -0.398 53.706 54.000 0.174 0.000 0.914 72 D CB 1.480 42.460 40.800 0.299 0.000 1.140 72 D HN 0.594 nan 8.370 nan 0.000 0.516 73 T N 0.375 114.966 114.554 0.063 0.000 2.759 73 T HA -0.169 4.171 4.350 -0.017 0.000 0.269 73 T C 1.941 176.630 174.700 -0.018 0.000 1.042 73 T CA 1.869 63.997 62.100 0.046 0.000 1.140 73 T CB 0.022 68.936 68.868 0.077 0.000 0.864 73 T HN 0.504 nan 8.240 nan 0.000 0.455 74 S N 1.491 117.187 115.700 -0.007 0.000 2.419 74 S HA -0.065 4.394 4.470 -0.017 0.000 0.233 74 S C 1.742 176.298 174.600 -0.072 0.000 1.016 74 S CA 0.660 58.844 58.200 -0.027 0.000 0.974 74 S CB -0.256 62.942 63.200 -0.004 0.000 0.786 74 S HN 0.500 nan 8.310 nan 0.000 0.492 75 R N 0.713 121.155 120.500 -0.095 0.000 2.509 75 R HA 0.286 4.616 4.340 -0.017 0.000 0.300 75 R C -0.513 175.588 176.300 -0.332 0.000 0.985 75 R CA -0.131 55.880 56.100 -0.148 0.000 1.092 75 R CB -0.028 30.235 30.300 -0.062 0.000 1.237 75 R HN 0.236 nan 8.270 nan 0.000 0.546 76 N N 2.762 121.188 118.700 -0.456 0.000 2.688 76 N HA -0.194 4.536 4.740 -0.017 0.000 0.258 76 N C -1.041 173.660 175.510 -1.349 0.000 1.016 76 N CA 1.221 53.603 53.050 -1.113 0.000 0.747 76 N CB -0.791 36.973 38.487 -1.206 0.000 0.895 76 N HN 0.492 nan 8.380 nan 0.000 0.543 77 Q N -1.096 118.302 119.800 -0.669 0.000 2.421 77 Q HA 0.755 5.085 4.340 -0.017 0.000 0.280 77 Q C -0.757 174.996 176.000 -0.413 0.000 1.085 77 Q CA -0.868 54.616 55.803 -0.533 0.000 0.807 77 Q CB 2.696 31.093 28.738 -0.568 0.000 1.405 77 Q HN 0.047 nan 8.270 nan 0.000 0.419 78 V N 1.550 121.217 119.914 -0.412 0.000 2.823 78 V HA 0.639 4.749 4.120 -0.017 0.000 0.312 78 V C -1.334 174.562 176.094 -0.330 0.000 1.072 78 V CA -0.620 61.511 62.300 -0.281 0.000 0.937 78 V CB 1.552 33.383 31.823 0.014 0.000 1.013 78 V HN 0.576 nan 8.190 nan 0.000 0.430 79 F N 3.374 123.535 119.950 0.352 0.000 2.588 79 F HA 0.796 5.312 4.527 -0.018 0.000 0.314 79 F C -0.576 175.289 175.800 0.107 0.000 1.069 79 F CA -0.887 57.259 58.000 0.242 0.000 0.931 79 F CB 1.891 40.945 39.000 0.090 0.000 1.260 79 F HN 0.271 nan 8.300 nan 0.000 0.465 80 L N 2.712 123.874 121.223 -0.102 0.000 2.410 80 L HA 0.567 4.896 4.340 -0.017 0.000 0.270 80 L C -0.928 175.762 176.870 -0.300 0.000 0.983 80 L CA -0.524 54.072 54.840 -0.405 0.000 0.822 80 L CB 1.695 43.026 42.059 -1.214 0.000 1.285 80 L HN 0.681 nan 8.230 nan 0.000 0.409 81 K N 4.563 124.859 120.400 -0.172 0.000 2.203 81 K HA 0.918 5.227 4.320 -0.017 0.000 0.251 81 K C -1.596 174.912 176.600 -0.154 0.000 0.944 81 K CA -0.590 55.602 56.287 -0.158 0.000 0.829 81 K CB 1.952 34.393 32.500 -0.099 0.000 1.125 81 K HN 0.632 nan 8.250 nan 0.000 0.430 82 V N -0.394 119.504 119.914 -0.028 0.000 3.174 82 V HA 0.477 4.587 4.120 -0.017 0.000 0.280 82 V C -2.107 173.988 176.094 0.001 0.000 1.554 82 V CA -0.964 61.326 62.300 -0.015 0.000 1.016 82 V CB 1.617 33.424 31.823 -0.026 0.000 1.197 82 V HN 1.051 nan 8.190 nan 0.000 0.453 83 D N 0.484 120.894 120.400 0.016 0.000 2.592 83 D HA 0.405 5.035 4.640 -0.017 0.000 0.263 83 D C 1.109 177.432 176.300 0.039 0.000 1.132 83 D CA 0.285 54.299 54.000 0.024 0.000 0.996 83 D CB 1.512 42.324 40.800 0.020 0.000 1.442 83 D HN 1.084 nan 8.370 nan 0.000 0.486 84 T N -2.411 112.169 114.554 0.043 0.000 2.778 84 T HA -0.177 4.163 4.350 -0.017 0.000 0.269 84 T C 1.895 176.631 174.700 0.061 0.000 1.050 84 T CA 1.792 63.926 62.100 0.057 0.000 1.137 84 T CB -0.745 68.156 68.868 0.054 0.000 0.860 84 T HN 0.565 nan 8.240 nan 0.000 0.468 85 A N 1.463 124.313 122.820 0.051 0.000 2.216 85 A HA -0.003 4.306 4.320 -0.017 0.000 0.214 85 A C 1.932 179.554 177.584 0.064 0.000 1.160 85 A CA 1.232 53.300 52.037 0.051 0.000 0.725 85 A CB -0.472 18.553 19.000 0.041 0.000 0.784 85 A HN 0.550 nan 8.150 nan 0.000 0.472 86 D N -0.216 120.232 120.400 0.080 0.000 2.340 86 D HA 0.018 4.648 4.640 -0.017 0.000 0.220 86 D C 0.027 176.439 176.300 0.185 0.000 1.039 86 D CA 0.418 54.496 54.000 0.131 0.000 0.866 86 D CB -0.083 40.785 40.800 0.113 0.000 0.913 86 D HN 0.199 nan 8.370 nan 0.000 0.523 87 T N 1.526 116.155 114.554 0.126 0.000 2.867 87 T HA 0.395 4.735 4.350 -0.017 0.000 0.297 87 T C 0.235 174.992 174.700 0.095 0.000 0.989 87 T CA 0.123 62.298 62.100 0.126 0.000 1.159 87 T CB 0.801 69.727 68.868 0.096 0.000 0.928 87 T HN 0.165 nan 8.240 nan 0.000 0.538 88 A N 3.211 126.100 122.820 0.114 0.000 2.522 88 A HA 0.579 4.888 4.320 -0.017 0.000 0.291 88 A C -0.338 177.231 177.584 -0.025 0.000 1.039 88 A CA -1.024 50.988 52.037 -0.042 0.000 0.643 88 A CB 0.688 19.517 19.000 -0.284 0.000 1.310 88 A HN 0.542 nan 8.150 nan 0.000 0.436 89 T N 1.613 116.089 114.554 -0.129 0.000 2.780 89 T HA 0.532 4.872 4.350 -0.017 0.000 0.294 89 T C -1.114 173.382 174.700 -0.341 0.000 0.949 89 T CA 0.751 62.741 62.100 -0.184 0.000 1.074 89 T CB -0.269 68.437 68.868 -0.269 0.000 0.910 89 T HN 0.322 nan 8.240 nan 0.000 0.501 90 Y N 2.566 122.750 120.300 -0.194 0.000 2.328 90 Y HA 0.471 5.010 4.550 -0.018 0.000 0.337 90 Y C -0.308 175.584 175.900 -0.013 0.000 1.008 90 Y CA -0.876 57.221 58.100 -0.006 0.000 1.129 90 Y CB 0.826 39.343 38.460 0.095 0.000 1.185 90 Y HN 0.570 nan 8.280 nan 0.000 0.476 91 Y N 1.689 122.218 120.300 0.382 0.000 2.468 91 Y HA 0.560 5.099 4.550 -0.018 0.000 0.342 91 Y C 0.101 175.978 175.900 -0.038 0.000 1.021 91 Y CA -1.466 56.777 58.100 0.238 0.000 1.079 91 Y CB 1.346 40.004 38.460 0.329 0.000 1.226 91 Y HN 0.695 nan 8.280 nan 0.000 0.460 92 c N 0.661 119.151 118.600 -0.183 0.000 2.397 92 c HA 1.024 5.584 4.570 -0.017 0.000 0.343 92 c C -0.148 173.688 174.090 -0.423 0.000 1.188 92 c CA -0.785 55.157 56.329 -0.644 0.000 1.992 92 c CB 0.329 42.198 42.510 -1.068 0.000 2.358 92 c HN 1.037 nan 8.230 nan 0.000 0.518 93 A N 2.634 125.137 122.820 -0.529 0.000 2.520 93 A HA 0.799 5.109 4.320 -0.017 0.000 0.298 93 A C -0.747 176.739 177.584 -0.163 0.000 1.051 93 A CA -0.581 51.130 52.037 -0.542 0.000 0.690 93 A CB 1.160 19.324 19.000 -1.393 0.000 1.281 93 A HN 1.041 nan 8.150 nan 0.000 0.402 94 R N 1.111 121.545 120.500 -0.110 0.000 2.404 94 R HA 0.640 4.969 4.340 -0.017 0.000 0.291 94 R C -1.652 174.530 176.300 -0.197 0.000 1.025 94 R CA -0.530 55.452 56.100 -0.196 0.000 0.991 94 R CB 0.973 30.983 30.300 -0.483 0.000 1.053 94 R HN 0.672 nan 8.270 nan 0.000 0.479 95 L N 4.737 125.782 121.223 -0.298 0.000 2.381 95 L HA 0.340 4.670 4.340 -0.017 0.000 0.274 95 L C -1.858 174.886 176.870 -0.211 0.000 0.988 95 L CA -0.558 53.957 54.840 -0.541 0.000 0.824 95 L CB 1.593 43.025 42.059 -1.045 0.000 1.263 95 L HN 0.632 nan 8.230 nan 0.000 0.410 96 Y N 5.224 125.319 120.300 -0.342 0.000 2.592 96 Y HA 0.654 5.193 4.550 -0.019 0.000 0.354 96 Y C 0.060 175.852 175.900 -0.180 0.000 1.063 96 Y CA -0.731 57.239 58.100 -0.217 0.000 1.205 96 Y CB 0.826 39.159 38.460 -0.211 0.000 1.106 96 Y HN 0.844 nan 8.280 nan 0.000 0.649 97 G N 3.286 112.012 108.800 -0.124 0.000 3.190 97 G HA2 -0.241 3.708 3.960 -0.017 0.000 0.686 97 G HA3 -0.241 3.708 3.960 -0.017 0.000 0.686 97 G C -0.128 174.686 174.900 -0.143 0.000 1.033 97 G CA -0.407 44.616 45.100 -0.128 0.000 0.797 97 G HN 0.376 nan 8.290 nan 0.000 0.567 98 F N 1.032 120.903 119.950 -0.131 0.000 2.365 98 F HA 0.033 4.565 4.527 0.009 0.000 0.300 98 F C 2.868 178.587 175.800 -0.135 0.000 1.090 98 F CA 1.720 59.631 58.000 -0.149 0.000 1.408 98 F CB 0.054 38.988 39.000 -0.109 0.000 1.060 98 F HN 0.486 nan 8.300 nan 0.000 0.534 99 T N 0.878 115.452 114.554 0.033 0.000 3.582 99 T HA -0.160 4.179 4.350 -0.017 0.000 0.261 99 T C 0.264 174.927 174.700 -0.061 0.000 1.195 99 T CA 0.270 62.359 62.100 -0.019 0.000 1.002 99 T CB -1.588 67.254 68.868 -0.043 0.000 0.973 99 T HN -0.021 nan 8.240 nan 0.000 0.569 100 F N 1.466 121.361 119.950 -0.092 0.000 2.685 100 F HA 0.308 4.824 4.527 -0.019 0.000 0.349 100 F C 1.501 177.316 175.800 0.025 0.000 1.294 100 F CA -0.887 57.055 58.000 -0.097 0.000 1.201 100 F CB -0.139 38.770 39.000 -0.151 0.000 1.615 100 F HN 0.175 nan 8.300 nan 0.000 0.674 101 A N 2.178 124.991 122.820 -0.013 0.000 2.067 101 A HA 0.019 4.328 4.320 -0.017 0.000 0.217 101 A C -0.140 177.165 177.584 -0.464 0.000 1.156 101 A CA 0.826 52.709 52.037 -0.258 0.000 0.683 101 A CB -0.263 18.472 19.000 -0.441 0.000 0.808 101 A HN 0.514 nan 8.150 nan 0.000 0.455 102 Y N -2.400 117.987 120.300 0.144 0.000 2.373 102 Y HA 0.517 5.056 4.550 -0.019 0.000 0.336 102 Y C -0.913 175.091 175.900 0.173 0.000 0.979 102 Y CA -1.072 57.121 58.100 0.154 0.000 1.080 102 Y CB 1.168 39.624 38.460 -0.006 0.000 1.190 102 Y HN 0.253 nan 8.280 nan 0.000 0.446 103 W N 0.877 122.239 121.300 0.103 0.000 2.882 103 W HA 0.727 5.377 4.660 -0.016 0.000 0.345 103 W C 0.341 176.916 176.519 0.093 0.000 1.125 103 W CA -1.343 56.031 57.345 0.047 0.000 1.167 103 W CB 1.494 30.916 29.460 -0.063 0.000 1.431 103 W HN 0.688 nan 8.180 nan 0.000 0.543 104 G N 1.006 110.010 108.800 0.341 0.000 2.616 104 G HA2 0.252 4.201 3.960 -0.017 0.000 0.268 104 G HA3 0.252 4.201 3.960 -0.017 0.000 0.268 104 G C 0.656 175.781 174.900 0.375 0.000 1.213 104 G CA -0.342 44.930 45.100 0.286 0.000 0.926 104 G HN 0.498 nan 8.290 nan 0.000 0.523 105 Q N -0.171 119.793 119.800 0.272 0.000 2.369 105 Q HA 0.201 4.531 4.340 -0.017 0.000 0.206 105 Q C 0.890 177.073 176.000 0.304 0.000 0.963 105 Q CA 1.081 57.039 55.803 0.258 0.000 0.894 105 Q CB -0.517 28.311 28.738 0.150 0.000 0.965 105 Q HN 1.871 nan 8.270 nan 0.000 0.475 106 G N 0.039 108.986 108.800 0.246 0.000 2.692 106 G HA2 -0.141 3.808 3.960 -0.017 0.000 0.686 106 G HA3 -0.141 3.808 3.960 -0.017 0.000 0.686 106 G C -1.129 173.747 174.900 -0.040 0.000 1.243 106 G CA -0.159 44.884 45.100 -0.096 0.000 0.782 106 G HN 0.371 nan 8.290 nan 0.000 0.625 107 T N 0.532 115.062 114.554 -0.041 0.000 2.881 107 T HA 0.556 4.896 4.350 -0.017 0.000 0.290 107 T C -0.270 174.442 174.700 0.021 0.000 1.000 107 T CA -0.436 61.674 62.100 0.017 0.000 0.978 107 T CB 1.152 70.061 68.868 0.070 0.000 0.997 107 T HN 1.430 nan 8.240 nan 0.000 0.443 108 L N 6.387 127.608 121.223 -0.004 0.000 2.331 108 L HA 0.668 4.998 4.340 -0.017 0.000 0.278 108 L C -0.897 175.989 176.870 0.028 0.000 1.106 108 L CA 0.167 55.013 54.840 0.010 0.000 0.824 108 L CB 0.869 42.911 42.059 -0.029 0.000 1.142 108 L HN 0.460 nan 8.230 nan 0.000 0.443 109 V N 4.337 124.306 119.914 0.092 0.000 2.444 109 V HA 0.453 4.563 4.120 -0.017 0.000 0.294 109 V C -0.092 176.037 176.094 0.060 0.000 1.022 109 V CA -0.544 61.785 62.300 0.048 0.000 0.850 109 V CB 1.795 33.618 31.823 -0.000 0.000 0.992 109 V HN 0.838 nan 8.190 nan 0.000 0.426 110 T N 4.487 119.047 114.554 0.009 0.000 2.758 110 T HA 0.463 4.802 4.350 -0.017 0.000 0.285 110 T C -0.219 174.511 174.700 0.051 0.000 0.981 110 T CA -0.313 61.802 62.100 0.026 0.000 0.965 110 T CB 1.455 70.294 68.868 -0.049 0.000 0.927 110 T HN 0.332 nan 8.240 nan 0.000 0.448 111 V N 3.852 123.813 119.914 0.078 0.000 2.334 111 V HA 0.681 4.791 4.120 -0.017 0.000 0.267 111 V C 0.200 176.359 176.094 0.107 0.000 1.040 111 V CA -0.240 62.104 62.300 0.073 0.000 0.866 111 V CB 0.750 32.608 31.823 0.058 0.000 1.019 111 V HN 0.937 nan 8.190 nan 0.000 0.468 112 S N 3.673 119.447 115.700 0.124 0.000 2.543 112 S HA 0.642 5.101 4.470 -0.017 0.000 0.274 112 S C 0.400 175.074 174.600 0.125 0.000 1.149 112 S CA 0.207 58.501 58.200 0.158 0.000 0.866 112 S CB 1.962 65.352 63.200 0.318 0.000 1.111 112 S HN 0.889 nan 8.310 nan 0.000 0.457 113 A N 2.168 125.034 122.820 0.076 0.000 2.251 113 A HA 0.689 4.998 4.320 -0.017 0.000 0.209 113 A C 1.124 178.730 177.584 0.038 0.000 1.187 113 A CA 0.661 52.726 52.037 0.047 0.000 0.823 113 A CB -0.748 18.263 19.000 0.018 0.000 0.846 113 A HN 1.387 nan 8.150 nan 0.000 0.486 114 A N 0.916 123.758 122.820 0.037 0.000 2.386 114 A HA 0.452 4.762 4.320 -0.017 0.000 0.248 114 A C 0.574 178.203 177.584 0.075 0.000 1.082 114 A CA -0.140 51.868 52.037 -0.047 0.000 0.789 114 A CB 0.058 18.844 19.000 -0.358 0.000 1.025 114 A HN 0.619 nan 8.150 nan 0.000 0.490 115 K N 0.692 121.114 120.400 0.037 0.000 2.219 115 K HA 0.349 4.658 4.320 -0.017 0.000 0.258 115 K C -0.568 176.162 176.600 0.216 0.000 1.008 115 K CA -0.140 56.207 56.287 0.100 0.000 0.928 115 K CB 0.317 32.849 32.500 0.055 0.000 0.983 115 K HN 0.407 nan 8.250 nan 0.000 0.484 116 T N 2.248 116.928 114.554 0.210 0.000 2.794 116 T HA 0.152 4.492 4.350 -0.017 0.000 0.296 116 T C -0.680 174.167 174.700 0.245 0.000 0.949 116 T CA -0.197 62.065 62.100 0.270 0.000 1.101 116 T CB 0.757 69.733 68.868 0.180 0.000 0.905 116 T HN 0.582 nan 8.240 nan 0.000 0.516 117 T N 6.493 121.237 114.554 0.316 0.000 2.840 117 T HA 0.456 4.795 4.350 -0.017 0.000 0.287 117 T C -2.611 172.207 174.700 0.198 0.000 0.991 117 T CA -1.353 60.878 62.100 0.217 0.000 0.964 117 T CB 1.720 70.689 68.868 0.168 0.000 0.954 117 T HN 0.252 nan 8.240 nan 0.000 0.438 118 P HA 0.330 nan 4.420 nan 0.000 0.274 118 P C -2.607 174.678 177.300 -0.024 0.000 1.231 118 P CA -1.664 61.478 63.100 0.070 0.000 0.790 118 P CB -0.215 31.536 31.700 0.086 0.000 0.951 119 P HA 0.171 nan 4.420 nan 0.000 0.281 119 P C -0.715 176.521 177.300 -0.106 0.000 1.249 119 P CA -0.214 62.845 63.100 -0.069 0.000 0.810 119 P CB 0.640 32.220 31.700 -0.200 0.000 1.008 120 S N 0.543 116.163 115.700 -0.132 0.000 2.499 120 S HA 0.358 4.818 4.470 -0.017 0.000 0.279 120 S C 0.000 174.279 174.600 -0.535 0.000 1.219 120 S CA -0.532 57.466 58.200 -0.336 0.000 1.062 120 S CB 0.438 63.430 63.200 -0.346 0.000 0.978 120 S HN 0.190 nan 8.310 nan 0.000 0.489 121 V N 4.601 124.176 119.914 -0.565 0.000 2.384 121 V HA 0.445 4.554 4.120 -0.017 0.000 0.287 121 V C -1.337 174.476 176.094 -0.468 0.000 1.020 121 V CA -0.627 61.417 62.300 -0.426 0.000 0.850 121 V CB 0.647 32.330 31.823 -0.233 0.000 0.987 121 V HN 0.777 nan 8.190 nan 0.000 0.436 122 Y N 5.210 125.520 120.300 0.017 0.000 2.409 122 Y HA 0.582 5.122 4.550 -0.017 0.000 0.343 122 Y C -2.420 173.505 175.900 0.041 0.000 0.973 122 Y CA -3.332 54.786 58.100 0.030 0.000 1.064 122 Y CB 1.795 40.277 38.460 0.037 0.000 1.207 122 Y HN 0.440 nan 8.280 nan 0.000 0.452 123 P HA 0.263 nan 4.420 nan 0.000 0.276 123 P C -0.921 176.471 177.300 0.153 0.000 1.230 123 P CA -0.138 63.060 63.100 0.163 0.000 0.776 123 P CB 0.740 32.531 31.700 0.152 0.000 0.888 124 L N 2.378 123.685 121.223 0.139 0.000 2.301 124 L HA 0.651 4.981 4.340 -0.017 0.000 0.278 124 L C 0.323 177.210 176.870 0.028 0.000 1.022 124 L CA -0.611 54.283 54.840 0.091 0.000 0.854 124 L CB 1.019 43.136 42.059 0.096 0.000 1.226 124 L HN 0.344 nan 8.230 nan 0.000 0.429 125 A N 4.437 127.280 122.820 0.038 0.000 2.320 125 A HA 0.916 5.226 4.320 -0.017 0.000 0.334 125 A C -2.486 175.118 177.584 0.033 0.000 1.147 125 A CA -1.651 50.391 52.037 0.008 0.000 0.820 125 A CB 0.697 19.797 19.000 0.167 0.000 1.218 125 A HN 0.388 nan 8.150 nan 0.000 0.482 126 P HA 0.215 nan 4.420 nan 0.000 0.267 126 P C 0.590 177.946 177.300 0.094 0.000 1.200 126 P CA 0.392 63.529 63.100 0.062 0.000 0.772 126 P CB 0.380 32.143 31.700 0.104 0.000 0.855 127 G N 0.942 109.780 108.800 0.064 0.000 2.559 127 G HA2 0.101 4.051 3.960 -0.017 0.000 0.235 127 G HA3 0.101 4.051 3.960 -0.017 0.000 0.235 127 G C 1.196 176.139 174.900 0.072 0.000 1.266 127 G CA 0.087 45.222 45.100 0.058 0.000 0.847 127 G HN 0.544 nan 8.290 nan 0.000 0.583 128 S N 0.671 116.409 115.700 0.063 0.000 2.465 128 S HA -0.033 4.427 4.470 -0.017 0.000 0.241 128 S C 1.962 176.591 174.600 0.048 0.000 1.000 128 S CA 1.221 59.457 58.200 0.060 0.000 0.964 128 S CB 0.029 63.256 63.200 0.045 0.000 0.763 128 S HN 1.070 nan 8.310 nan 0.000 0.512 129 A N 0.653 123.498 122.820 0.041 0.000 2.348 129 A HA 0.768 5.078 4.320 -0.017 0.000 0.224 129 A C 1.119 178.724 177.584 0.036 0.000 1.227 129 A CA 0.163 52.220 52.037 0.033 0.000 0.885 129 A CB -0.494 18.521 19.000 0.024 0.000 0.933 129 A HN 0.731 nan 8.150 nan 0.000 0.506 130 A N 0.143 122.991 122.820 0.047 0.000 2.492 130 A HA 0.342 4.652 4.320 -0.017 0.000 0.236 130 A C 0.447 178.060 177.584 0.048 0.000 1.078 130 A CA 0.130 52.195 52.037 0.047 0.000 0.773 130 A CB 0.039 19.074 19.000 0.059 0.000 1.023 130 A HN 0.606 nan 8.150 nan 0.000 0.504 131 Q N -0.637 119.187 119.800 0.041 0.000 2.318 131 Q HA 0.495 4.824 4.340 -0.017 0.000 0.222 131 Q C 0.171 176.202 176.000 0.051 0.000 1.003 131 Q CA 0.214 56.040 55.803 0.039 0.000 0.936 131 Q CB 1.012 29.767 28.738 0.028 0.000 1.204 131 Q HN 0.887 nan 8.270 nan 0.000 0.524 132 T N -1.070 113.513 114.554 0.048 0.000 2.900 132 T HA 0.643 4.983 4.350 -0.017 0.000 0.295 132 T C -0.540 174.187 174.700 0.044 0.000 1.044 132 T CA -0.717 61.418 62.100 0.059 0.000 0.995 132 T CB 1.650 70.558 68.868 0.066 0.000 1.072 132 T HN 0.526 nan 8.240 nan 0.000 0.473 133 N N -0.177 118.550 118.700 0.046 0.000 3.526 133 N HA 0.343 5.072 4.740 -0.017 0.000 0.328 133 N C 1.543 177.074 175.510 0.035 0.000 1.601 133 N CA 0.088 53.158 53.050 0.034 0.000 0.834 133 N CB 1.249 39.751 38.487 0.025 0.000 1.983 133 N HN 0.742 nan 8.380 nan 0.000 0.579 134 S N -0.073 115.643 115.700 0.026 0.000 2.393 134 S HA -0.157 4.302 4.470 -0.017 0.000 0.234 134 S C 0.877 175.493 174.600 0.027 0.000 1.064 134 S CA 1.290 59.505 58.200 0.023 0.000 1.088 134 S CB -0.196 63.014 63.200 0.016 0.000 0.939 134 S HN 0.479 nan 8.310 nan 0.000 0.448 135 M N 0.627 120.241 119.600 0.024 0.000 2.662 135 M HA 0.714 5.183 4.480 -0.017 0.000 0.310 135 M C -0.754 175.560 176.300 0.023 0.000 1.204 135 M CA -0.873 54.438 55.300 0.018 0.000 0.891 135 M CB 1.775 34.376 32.600 0.001 0.000 1.732 135 M HN 0.153 nan 8.290 nan 0.000 0.467 136 V N 1.028 120.948 119.914 0.010 0.000 2.709 136 V HA 0.665 4.774 4.120 -0.017 0.000 0.308 136 V C -0.950 175.080 176.094 -0.107 0.000 1.062 136 V CA -0.136 62.157 62.300 -0.011 0.000 0.901 136 V CB 2.379 34.248 31.823 0.076 0.000 1.003 136 V HN 0.951 nan 8.190 nan 0.000 0.425 137 T N 8.026 122.504 114.554 -0.128 0.000 2.771 137 T HA 0.683 5.023 4.350 -0.017 0.000 0.281 137 T C -0.394 174.155 174.700 -0.252 0.000 0.982 137 T CA -0.152 61.845 62.100 -0.171 0.000 0.978 137 T CB 0.950 69.766 68.868 -0.088 0.000 0.930 137 T HN 0.553 nan 8.240 nan 0.000 0.447 138 L N 1.582 122.594 121.223 -0.352 0.000 2.256 138 L HA 0.998 5.328 4.340 -0.017 0.000 0.261 138 L C 0.630 177.379 176.870 -0.202 0.000 1.022 138 L CA -1.065 53.559 54.840 -0.361 0.000 0.828 138 L CB 1.965 43.681 42.059 -0.571 0.000 1.374 138 L HN 0.791 nan 8.230 nan 0.000 0.436 139 G N -1.130 107.686 108.800 0.028 0.000 2.649 139 G HA2 0.567 4.517 3.960 -0.017 0.000 0.290 139 G HA3 0.567 4.517 3.960 -0.017 0.000 0.290 139 G C -2.282 172.889 174.900 0.451 0.000 1.426 139 G CA -0.334 44.938 45.100 0.287 0.000 0.794 139 G HN 0.580 nan 8.290 nan 0.000 0.483 140 c N -0.315 118.534 118.600 0.414 0.000 2.547 140 c HA 0.704 5.264 4.570 -0.017 0.000 0.313 140 c C -0.684 173.508 174.090 0.170 0.000 1.191 140 c CA -0.595 55.853 56.329 0.198 0.000 1.474 140 c CB 0.957 43.448 42.510 -0.031 0.000 2.081 140 c HN 0.780 nan 8.230 nan 0.000 0.476 141 L N 4.971 126.288 121.223 0.156 0.000 2.280 141 L HA 0.707 5.036 4.340 -0.017 0.000 0.287 141 L C -0.677 176.259 176.870 0.110 0.000 1.023 141 L CA 0.157 55.100 54.840 0.172 0.000 0.819 141 L CB 1.192 43.393 42.059 0.237 0.000 1.212 141 L HN 0.487 nan 8.230 nan 0.000 0.420 142 V N 5.756 125.732 119.914 0.103 0.000 2.294 142 V HA 0.464 4.574 4.120 -0.017 0.000 0.272 142 V C -0.048 176.159 176.094 0.189 0.000 1.027 142 V CA -0.630 61.702 62.300 0.053 0.000 0.823 142 V CB 0.819 32.634 31.823 -0.013 0.000 1.030 142 V HN 0.781 nan 8.190 nan 0.000 0.457 143 K N 3.343 123.827 120.400 0.141 0.000 2.324 143 K HA 0.664 4.974 4.320 -0.017 0.000 0.253 143 K C 0.568 177.270 176.600 0.171 0.000 0.932 143 K CA 0.106 56.507 56.287 0.191 0.000 0.799 143 K CB 1.785 34.415 32.500 0.216 0.000 1.154 143 K HN 0.895 nan 8.250 nan 0.000 0.425 144 G N 3.352 112.228 108.800 0.127 0.000 2.289 144 G HA2 -0.267 3.683 3.960 -0.017 0.000 0.280 144 G HA3 -0.267 3.683 3.960 -0.017 0.000 0.280 144 G C -0.831 174.129 174.900 0.101 0.000 1.089 144 G CA 0.831 45.971 45.100 0.065 0.000 0.939 144 G HN 0.666 nan 8.290 nan 0.000 0.499 145 Y N -2.059 118.266 120.300 0.042 0.000 2.587 145 Y HA 0.896 5.435 4.550 -0.018 0.000 0.337 145 Y C -0.478 175.574 175.900 0.253 0.000 1.065 145 Y CA -2.944 55.143 58.100 -0.021 0.000 1.126 145 Y CB 1.613 39.865 38.460 -0.346 0.000 1.279 145 Y HN 0.474 nan 8.280 nan 0.000 0.489 146 F N 2.744 122.821 119.950 0.211 0.000 2.669 146 F HA 0.561 5.078 4.527 -0.017 0.000 0.315 146 F C -2.980 173.075 175.800 0.424 0.000 1.109 146 F CA -1.951 56.232 58.000 0.305 0.000 1.028 146 F CB 2.193 41.273 39.000 0.134 0.000 1.287 146 F HN 0.450 nan 8.300 nan 0.000 0.452 147 P HA 0.235 nan 4.420 nan 0.000 0.306 147 P C -0.883 176.410 177.300 -0.012 0.000 1.309 147 P CA -0.217 62.446 63.100 -0.728 0.000 0.759 147 P CB 0.981 32.218 31.700 -0.772 0.000 1.314 148 E N 0.036 120.102 120.200 -0.223 0.000 2.409 148 E HA 0.191 4.531 4.350 -0.017 0.000 0.257 148 E C -1.831 174.734 176.600 -0.058 0.000 1.150 148 E CA -0.851 55.476 56.400 -0.122 0.000 0.942 148 E CB -0.337 29.131 29.700 -0.386 0.000 0.979 148 E HN 0.419 nan 8.360 nan 0.000 0.447 149 P HA 0.371 nan 4.420 nan 0.000 0.307 149 P C -0.872 176.440 177.300 0.020 0.000 1.307 149 P CA -0.631 62.467 63.100 -0.003 0.000 0.814 149 P CB 1.135 32.812 31.700 -0.039 0.000 1.311 150 V N -0.881 118.985 119.914 -0.081 0.000 2.914 150 V HA 0.504 4.614 4.120 -0.017 0.000 0.314 150 V C -0.278 175.745 176.094 -0.118 0.000 1.084 150 V CA -0.295 61.891 62.300 -0.190 0.000 0.963 150 V CB 2.253 33.764 31.823 -0.521 0.000 1.025 150 V HN 0.559 nan 8.190 nan 0.000 0.432 151 T N 3.064 117.550 114.554 -0.113 0.000 2.807 151 T HA 0.658 4.997 4.350 -0.017 0.000 0.279 151 T C -0.814 173.816 174.700 -0.117 0.000 0.993 151 T CA -0.361 61.686 62.100 -0.088 0.000 0.970 151 T CB 1.570 70.398 68.868 -0.067 0.000 0.950 151 T HN 0.369 nan 8.240 nan 0.000 0.441 152 V N 3.801 123.651 119.914 -0.107 0.000 2.487 152 V HA 0.743 4.853 4.120 -0.017 0.000 0.298 152 V C 0.340 176.339 176.094 -0.157 0.000 1.028 152 V CA -0.825 61.371 62.300 -0.172 0.000 0.860 152 V CB 1.720 33.448 31.823 -0.159 0.000 0.991 152 V HN 1.114 nan 8.190 nan 0.000 0.427 153 T N 0.138 114.548 114.554 -0.240 0.000 2.907 153 T HA 0.752 5.092 4.350 -0.017 0.000 0.290 153 T C -1.445 173.072 174.700 -0.305 0.000 1.066 153 T CA -0.742 61.274 62.100 -0.141 0.000 1.012 153 T CB 1.962 70.795 68.868 -0.058 0.000 1.184 153 T HN 0.451 nan 8.240 nan 0.000 0.522 154 W N 0.745 122.032 121.300 -0.022 0.000 2.600 154 W HA 0.542 5.192 4.660 -0.018 0.000 0.325 154 W C -0.108 176.407 176.519 -0.007 0.000 1.034 154 W CA -0.445 56.891 57.345 -0.016 0.000 1.226 154 W CB 1.022 30.467 29.460 -0.025 0.000 1.379 154 W HN 0.807 nan 8.180 nan 0.000 0.466 155 N N 1.981 120.804 118.700 0.205 0.000 2.714 155 N HA -0.244 4.486 4.740 -0.017 0.000 0.252 155 N C 0.220 175.775 175.510 0.075 0.000 1.014 155 N CA 1.688 54.815 53.050 0.128 0.000 0.735 155 N CB -1.604 36.967 38.487 0.140 0.000 0.924 155 N HN 0.536 nan 8.380 nan 0.000 0.540 156 S N -3.023 112.698 115.700 0.036 0.000 3.561 156 S HA -0.157 4.303 4.470 -0.017 0.000 0.318 156 S C 1.346 175.961 174.600 0.025 0.000 1.181 156 S CA 1.765 59.973 58.200 0.014 0.000 0.916 156 S CB -1.539 61.669 63.200 0.014 0.000 0.966 156 S HN 1.681 nan 8.310 nan 0.000 0.550 157 G N -0.385 108.443 108.800 0.048 0.000 2.175 157 G HA2 -0.325 3.625 3.960 -0.017 0.000 0.244 157 G HA3 -0.325 3.625 3.960 -0.017 0.000 0.244 157 G C 0.870 175.802 174.900 0.054 0.000 0.982 157 G CA 0.895 46.025 45.100 0.050 0.000 0.641 157 G HN 1.642 nan 8.290 nan 0.000 0.527 158 S N -0.761 114.975 115.700 0.059 0.000 2.461 158 S HA 0.347 4.806 4.470 -0.017 0.000 0.228 158 S C 1.110 175.743 174.600 0.055 0.000 1.005 158 S CA 0.435 58.665 58.200 0.050 0.000 0.942 158 S CB 0.208 63.436 63.200 0.046 0.000 0.776 158 S HN 0.542 nan 8.310 nan 0.000 0.514 159 L N 3.089 124.364 121.223 0.087 0.000 2.315 159 L HA 0.336 4.666 4.340 -0.017 0.000 0.278 159 L C 0.860 177.767 176.870 0.062 0.000 1.088 159 L CA -0.302 54.581 54.840 0.072 0.000 0.899 159 L CB 0.985 43.112 42.059 0.114 0.000 1.277 159 L HN 0.467 nan 8.230 nan 0.000 0.431 160 S N -0.839 114.870 115.700 0.015 0.000 2.564 160 S HA 0.083 4.542 4.470 -0.017 0.000 0.231 160 S C 0.770 175.339 174.600 -0.052 0.000 1.067 160 S CA -0.134 58.066 58.200 -0.000 0.000 0.908 160 S CB 0.277 63.477 63.200 0.001 0.000 0.809 160 S HN 0.535 nan 8.310 nan 0.000 0.491 161 S N 0.827 116.489 115.700 -0.064 0.000 2.601 161 S HA 0.614 5.073 4.470 -0.017 0.000 0.271 161 S C 1.128 175.643 174.600 -0.142 0.000 1.305 161 S CA 0.002 58.145 58.200 -0.094 0.000 1.022 161 S CB 0.553 63.715 63.200 -0.065 0.000 0.940 161 S HN 1.542 nan 8.310 nan 0.000 0.525 162 G N 0.151 108.843 108.800 -0.180 0.000 2.160 162 G HA2 -0.193 3.757 3.960 -0.017 0.000 0.251 162 G HA3 -0.193 3.757 3.960 -0.017 0.000 0.251 162 G C -0.148 174.571 174.900 -0.301 0.000 1.008 162 G CA 0.094 45.071 45.100 -0.205 0.000 0.724 162 G HN 1.103 nan 8.290 nan 0.000 0.514 163 V N 0.594 120.286 119.914 -0.370 0.000 2.398 163 V HA 0.641 4.751 4.120 -0.017 0.000 0.286 163 V C -0.032 175.764 176.094 -0.497 0.000 1.026 163 V CA -0.786 61.312 62.300 -0.336 0.000 0.868 163 V CB 1.549 33.285 31.823 -0.146 0.000 0.982 163 V HN 0.422 nan 8.190 nan 0.000 0.443 164 H N 1.339 120.312 119.070 -0.162 0.000 2.609 164 H HA 0.606 5.152 4.556 -0.017 0.000 0.344 164 H C -0.330 174.768 175.328 -0.383 0.000 1.040 164 H CA -0.394 55.458 56.048 -0.327 0.000 1.216 164 H CB 1.792 31.250 29.762 -0.508 0.000 1.529 164 H HN 0.582 nan 8.280 nan 0.000 0.519 165 T N 4.215 118.628 114.554 -0.235 0.000 2.786 165 T HA 0.318 4.658 4.350 -0.017 0.000 0.283 165 T C -0.482 174.084 174.700 -0.223 0.000 0.992 165 T CA -0.678 61.340 62.100 -0.136 0.000 0.954 165 T CB 0.132 69.007 68.868 0.013 0.000 0.934 165 T HN 0.240 nan 8.240 nan 0.000 0.440 166 F N 3.609 123.630 119.950 0.118 0.000 2.384 166 F HA 0.419 4.935 4.527 -0.017 0.000 0.338 166 F C -1.763 174.090 175.800 0.088 0.000 1.103 166 F CA -2.574 55.482 58.000 0.093 0.000 1.157 166 F CB 0.065 39.114 39.000 0.083 0.000 1.167 166 F HN 0.318 nan 8.300 nan 0.000 0.529 167 P HA 0.107 nan 4.420 nan 0.000 0.267 167 P C -0.727 176.685 177.300 0.187 0.000 1.200 167 P CA -0.236 62.962 63.100 0.162 0.000 0.772 167 P CB 0.445 32.222 31.700 0.130 0.000 0.855 168 A N 2.594 125.511 122.820 0.162 0.000 2.425 168 A HA 0.360 4.670 4.320 -0.017 0.000 0.242 168 A C -0.167 177.553 177.584 0.227 0.000 1.077 168 A CA -0.043 52.117 52.037 0.206 0.000 0.781 168 A CB 0.047 19.145 19.000 0.164 0.000 1.020 168 A HN 0.379 nan 8.150 nan 0.000 0.494 169 V N 2.263 122.313 119.914 0.226 0.000 2.555 169 V HA 0.309 4.418 4.120 -0.017 0.000 0.302 169 V C -0.460 175.717 176.094 0.138 0.000 1.038 169 V CA -0.581 61.823 62.300 0.173 0.000 0.887 169 V CB 1.598 33.477 31.823 0.093 0.000 0.991 169 V HN 0.774 nan 8.190 nan 0.000 0.434 170 L N 4.556 125.801 121.223 0.038 0.000 2.334 170 L HA 0.370 4.700 4.340 -0.017 0.000 0.286 170 L C 0.237 177.013 176.870 -0.157 0.000 1.108 170 L CA 0.593 55.291 54.840 -0.235 0.000 0.875 170 L CB 0.585 42.455 42.059 -0.315 0.000 1.246 170 L HN 0.800 nan 8.230 nan 0.000 0.439 171 Q N 3.658 123.369 119.800 -0.149 0.000 2.509 171 Q HA 0.233 4.563 4.340 -0.017 0.000 0.230 171 Q C 0.085 176.014 176.000 -0.119 0.000 1.089 171 Q CA -0.089 55.656 55.803 -0.096 0.000 0.901 171 Q CB 0.471 29.179 28.738 -0.050 0.000 1.208 171 Q HN 0.750 nan 8.270 nan 0.000 0.529 172 S N 4.546 120.174 115.700 -0.120 0.000 3.766 172 S HA -0.143 4.316 4.470 -0.017 0.000 0.416 172 S C -0.234 174.264 174.600 -0.170 0.000 0.902 172 S CA 0.906 59.034 58.200 -0.120 0.000 1.283 172 S CB -1.242 61.907 63.200 -0.085 0.000 0.891 172 S HN 1.061 nan 8.310 nan 0.000 0.556 173 D N -1.722 118.539 120.400 -0.231 0.000 2.946 173 D HA -0.200 4.430 4.640 -0.017 0.000 0.202 173 D C 0.053 176.115 176.300 -0.397 0.000 1.068 173 D CA 1.875 55.674 54.000 -0.334 0.000 1.011 173 D CB -1.158 39.462 40.800 -0.300 0.000 1.105 173 D HN 0.699 nan 8.370 nan 0.000 0.425 174 L N -0.233 120.810 121.223 -0.300 0.000 2.354 174 L HA 0.503 4.832 4.340 -0.017 0.000 0.269 174 L C -0.167 176.499 176.870 -0.340 0.000 1.005 174 L CA -1.094 53.602 54.840 -0.240 0.000 0.819 174 L CB 1.347 43.333 42.059 -0.122 0.000 1.311 174 L HN -0.226 nan 8.230 nan 0.000 0.423 175 Y N 0.178 120.284 120.300 -0.323 0.000 2.320 175 Y HA 0.479 5.019 4.550 -0.017 0.000 0.324 175 Y C 0.362 175.996 175.900 -0.443 0.000 1.190 175 Y CA -0.214 57.582 58.100 -0.507 0.000 1.215 175 Y CB 1.870 39.757 38.460 -0.955 0.000 1.221 175 Y HN 0.388 nan 8.280 nan 0.000 0.486 176 T N 4.658 119.237 114.554 0.041 0.000 2.916 176 T HA 0.647 4.986 4.350 -0.017 0.000 0.298 176 T C -1.458 173.385 174.700 0.238 0.000 1.031 176 T CA -0.726 61.471 62.100 0.161 0.000 0.993 176 T CB 1.268 70.201 68.868 0.108 0.000 1.045 176 T HN 0.600 nan 8.240 nan 0.000 0.454 177 L N 1.889 123.287 121.223 0.292 0.000 2.469 177 L HA 0.900 5.230 4.340 -0.017 0.000 0.256 177 L C -1.196 175.811 176.870 0.228 0.000 1.006 177 L CA -0.558 54.441 54.840 0.265 0.000 0.832 177 L CB 2.166 44.406 42.059 0.302 0.000 1.421 177 L HN 0.806 nan 8.230 nan 0.000 0.410 178 S N 1.085 116.945 115.700 0.268 0.000 2.595 178 S HA 0.765 5.225 4.470 -0.017 0.000 0.281 178 S C -0.964 173.894 174.600 0.429 0.000 1.117 178 S CA -0.641 57.731 58.200 0.287 0.000 0.873 178 S CB 1.788 65.119 63.200 0.217 0.000 1.108 178 S HN 0.749 nan 8.310 nan 0.000 0.477 179 S N 0.801 116.736 115.700 0.392 0.000 2.526 179 S HA 0.804 5.264 4.470 -0.017 0.000 0.293 179 S C -0.651 174.261 174.600 0.519 0.000 1.092 179 S CA -0.397 58.070 58.200 0.445 0.000 0.980 179 S CB 1.259 64.711 63.200 0.420 0.000 1.048 179 S HN 1.393 nan 8.310 nan 0.000 0.483 180 S N 2.627 118.551 115.700 0.372 0.000 2.536 180 S HA 0.841 5.301 4.470 -0.017 0.000 0.298 180 S C -1.044 173.447 174.600 -0.182 0.000 1.083 180 S CA -0.685 57.612 58.200 0.161 0.000 0.995 180 S CB 1.568 64.922 63.200 0.257 0.000 1.058 180 S HN 0.986 nan 8.310 nan 0.000 0.488 181 V N 1.979 121.580 119.914 -0.522 0.000 2.760 181 V HA 0.715 4.825 4.120 -0.017 0.000 0.309 181 V C -1.072 174.755 176.094 -0.446 0.000 1.077 181 V CA -0.111 61.765 62.300 -0.706 0.000 0.910 181 V CB 2.266 33.203 31.823 -1.476 0.000 1.008 181 V HN 1.134 nan 8.190 nan 0.000 0.424 182 T N 6.226 120.608 114.554 -0.287 0.000 2.792 182 T HA 0.698 5.037 4.350 -0.017 0.000 0.280 182 T C -0.536 174.072 174.700 -0.153 0.000 0.990 182 T CA -0.278 61.714 62.100 -0.181 0.000 0.960 182 T CB 1.280 70.096 68.868 -0.086 0.000 0.939 182 T HN 1.110 nan 8.240 nan 0.000 0.439 183 V N 1.629 121.470 119.914 -0.122 0.000 3.102 183 V HA 0.815 4.925 4.120 -0.017 0.000 0.312 183 V C -3.094 172.996 176.094 -0.007 0.000 1.135 183 V CA -3.432 58.831 62.300 -0.062 0.000 1.022 183 V CB 1.727 33.519 31.823 -0.052 0.000 1.056 183 V HN 0.455 nan 8.190 nan 0.000 0.436 184 P HA 0.155 nan 4.420 nan 0.000 0.266 184 P C 0.972 178.314 177.300 0.070 0.000 1.195 184 P CA 0.511 63.631 63.100 0.033 0.000 0.768 184 P CB 0.762 32.479 31.700 0.029 0.000 0.838 185 S N 0.549 116.293 115.700 0.073 0.000 2.500 185 S HA -0.132 4.328 4.470 -0.017 0.000 0.239 185 S C 1.464 176.120 174.600 0.093 0.000 0.989 185 S CA 1.247 59.513 58.200 0.109 0.000 0.951 185 S CB -1.097 62.154 63.200 0.086 0.000 0.759 185 S HN 0.510 nan 8.310 nan 0.000 0.523 186 S N -0.196 115.543 115.700 0.065 0.000 2.548 186 S HA 0.110 4.569 4.470 -0.017 0.000 0.215 186 S C 1.422 176.054 174.600 0.054 0.000 0.976 186 S CA 0.364 58.590 58.200 0.044 0.000 0.908 186 S CB -0.496 62.721 63.200 0.028 0.000 0.781 186 S HN 0.460 nan 8.310 nan 0.000 0.519 187 T N 0.516 115.123 114.554 0.088 0.000 2.894 187 T HA 0.146 4.485 4.350 -0.017 0.000 0.258 187 T C -0.193 174.616 174.700 0.182 0.000 1.043 187 T CA 0.581 62.747 62.100 0.111 0.000 1.141 187 T CB -0.076 68.856 68.868 0.106 0.000 0.873 187 T HN 0.694 nan 8.240 nan 0.000 0.449 188 W N 1.824 123.125 121.300 0.001 0.000 2.883 188 W HA 0.441 5.091 4.660 -0.017 0.000 0.335 188 W C -2.625 173.899 176.519 0.008 0.000 1.083 188 W CA -2.262 55.088 57.345 0.009 0.000 1.233 188 W CB 1.716 31.180 29.460 0.007 0.000 1.412 188 W HN -0.147 nan 8.180 nan 0.000 0.490 189 P HA -0.039 nan 4.420 nan 0.000 0.249 189 P C 1.506 178.509 177.300 -0.495 0.000 1.229 189 P CA 0.849 63.164 63.100 -1.309 0.000 0.788 189 P CB 0.575 31.501 31.700 -1.291 0.000 1.072 190 S N -0.355 115.205 115.700 -0.233 0.000 2.365 190 S HA -0.125 4.334 4.470 -0.017 0.000 0.225 190 S C 0.961 175.522 174.600 -0.065 0.000 1.039 190 S CA 1.265 59.396 58.200 -0.115 0.000 1.033 190 S CB -0.348 62.823 63.200 -0.049 0.000 0.887 190 S HN 0.068 nan 8.310 nan 0.000 0.447 191 E N 1.157 121.353 120.200 -0.007 0.000 2.235 191 E HA 0.316 4.656 4.350 -0.017 0.000 0.265 191 E C -0.270 176.398 176.600 0.113 0.000 0.940 191 E CA -0.334 56.095 56.400 0.048 0.000 0.819 191 E CB 1.543 31.288 29.700 0.074 0.000 1.206 191 E HN 0.494 nan 8.360 nan 0.000 0.409 192 T N -1.766 112.860 114.554 0.121 0.000 2.907 192 T HA 0.393 4.733 4.350 -0.017 0.000 0.298 192 T C 0.149 175.000 174.700 0.252 0.000 1.017 192 T CA -0.618 61.593 62.100 0.185 0.000 1.118 192 T CB 0.449 69.392 68.868 0.127 0.000 0.948 192 T HN 0.097 nan 8.240 nan 0.000 0.531 193 V N 3.553 123.676 119.914 0.349 0.000 2.531 193 V HA 0.574 4.683 4.120 -0.017 0.000 0.301 193 V C 0.016 176.297 176.094 0.312 0.000 1.034 193 V CA -0.721 61.766 62.300 0.312 0.000 0.865 193 V CB 2.022 33.994 31.823 0.247 0.000 0.995 193 V HN 1.179 nan 8.190 nan 0.000 0.424 194 T N 3.392 118.117 114.554 0.286 0.000 2.881 194 T HA 0.395 4.735 4.350 -0.017 0.000 0.290 194 T C -0.313 174.389 174.700 0.002 0.000 1.000 194 T CA -0.447 61.741 62.100 0.147 0.000 0.978 194 T CB 1.300 70.212 68.868 0.074 0.000 0.997 194 T HN 0.966 nan 8.240 nan 0.000 0.443 195 c N 3.022 121.415 118.600 -0.346 0.000 2.350 195 c HA 0.752 5.312 4.570 -0.017 0.000 0.348 195 c C -0.120 173.687 174.090 -0.473 0.000 1.260 195 c CA -1.105 54.681 56.329 -0.906 0.000 1.966 195 c CB -0.971 40.609 42.510 -1.550 0.000 2.380 195 c HN 0.899 nan 8.230 nan 0.000 0.535 196 N N 2.017 120.464 118.700 -0.422 0.000 2.424 196 N HA 0.602 5.332 4.740 -0.017 0.000 0.271 196 N C -1.130 174.228 175.510 -0.254 0.000 0.985 196 N CA -0.526 52.374 53.050 -0.250 0.000 0.921 196 N CB 1.849 40.239 38.487 -0.162 0.000 1.149 196 N HN 0.637 nan 8.380 nan 0.000 0.492 197 V N 1.118 120.908 119.914 -0.207 0.000 2.448 197 V HA 0.803 4.912 4.120 -0.017 0.000 0.295 197 V C -0.291 175.720 176.094 -0.139 0.000 1.025 197 V CA -0.800 61.384 62.300 -0.193 0.000 0.859 197 V CB 1.249 32.947 31.823 -0.208 0.000 0.988 197 V HN 0.806 nan 8.190 nan 0.000 0.431 198 A N 3.218 125.963 122.820 -0.125 0.000 2.343 198 A HA 0.685 4.995 4.320 -0.017 0.000 0.316 198 A C -0.662 176.889 177.584 -0.054 0.000 1.104 198 A CA -0.503 51.486 52.037 -0.081 0.000 0.768 198 A CB 0.811 19.767 19.000 -0.073 0.000 1.213 198 A HN 0.984 nan 8.150 nan 0.000 0.456 199 H N 4.621 123.602 119.070 -0.149 0.000 2.736 199 H HA 0.286 4.831 4.556 -0.017 0.000 0.271 199 H C -2.248 173.030 175.328 -0.084 0.000 1.184 199 H CA -1.971 53.987 56.048 -0.150 0.000 1.378 199 H CB 1.567 31.237 29.762 -0.154 0.000 1.428 199 H HN 0.373 nan 8.280 nan 0.000 0.500 200 P HA -0.155 nan 4.420 nan 0.000 0.216 200 P C 1.344 178.467 177.300 -0.294 0.000 1.150 200 P CA 1.709 64.682 63.100 -0.211 0.000 0.843 200 P CB 0.210 31.819 31.700 -0.151 0.000 0.787 201 A N -0.225 122.282 122.820 -0.522 0.000 2.015 201 A HA -0.123 4.187 4.320 -0.017 0.000 0.219 201 A C 2.095 179.515 177.584 -0.274 0.000 1.163 201 A CA 2.042 53.844 52.037 -0.392 0.000 0.646 201 A CB -1.187 17.581 19.000 -0.387 0.000 0.806 201 A HN 0.358 nan 8.150 nan 0.000 0.448 202 S N -2.555 112.951 115.700 -0.323 0.000 2.554 202 S HA 0.289 4.748 4.470 -0.017 0.000 0.226 202 S C 0.656 175.239 174.600 -0.028 0.000 0.980 202 S CA 0.829 59.009 58.200 -0.033 0.000 0.939 202 S CB -0.198 63.125 63.200 0.206 0.000 0.832 202 S HN 0.928 nan 8.310 nan 0.000 0.486 203 S N 1.091 116.738 115.700 -0.088 0.000 3.521 203 S HA -0.152 4.308 4.470 -0.017 0.000 0.362 203 S C 0.097 174.684 174.600 -0.021 0.000 1.044 203 S CA 0.941 59.108 58.200 -0.055 0.000 1.091 203 S CB -2.021 61.155 63.200 -0.040 0.000 0.908 203 S HN 0.796 nan 8.310 nan 0.000 0.473 204 T N 2.529 117.085 114.554 0.003 0.000 2.845 204 T HA 0.476 4.816 4.350 -0.017 0.000 0.288 204 T C -0.086 174.606 174.700 -0.014 0.000 0.980 204 T CA -0.227 61.881 62.100 0.015 0.000 1.071 204 T CB 1.156 70.058 68.868 0.056 0.000 0.941 204 T HN 0.311 nan 8.240 nan 0.000 0.487 205 K N 2.338 122.721 120.400 -0.028 0.000 2.578 205 K HA 0.611 4.921 4.320 -0.017 0.000 0.250 205 K C -1.507 175.061 176.600 -0.053 0.000 0.955 205 K CA -0.684 55.575 56.287 -0.047 0.000 0.825 205 K CB 2.282 34.757 32.500 -0.042 0.000 1.151 205 K HN 0.270 nan 8.250 nan 0.000 0.432 206 V N 2.607 122.476 119.914 -0.076 0.000 2.588 206 V HA 0.296 4.406 4.120 -0.017 0.000 0.304 206 V C -1.004 175.031 176.094 -0.097 0.000 1.042 206 V CA -0.874 61.378 62.300 -0.081 0.000 0.877 206 V CB 2.067 33.832 31.823 -0.097 0.000 0.996 206 V HN 0.686 nan 8.190 nan 0.000 0.425 207 D N 3.664 124.019 120.400 -0.075 0.000 2.344 207 D HA 0.481 5.111 4.640 -0.017 0.000 0.239 207 D C -0.466 175.799 176.300 -0.059 0.000 1.064 207 D CA -0.554 53.400 54.000 -0.077 0.000 0.829 207 D CB 2.186 42.958 40.800 -0.047 0.000 1.129 207 D HN 0.245 nan 8.370 nan 0.000 0.506 208 K N 1.807 122.160 120.400 -0.077 0.000 2.394 208 K HA 0.221 4.530 4.320 -0.017 0.000 0.260 208 K C -0.491 176.119 176.600 0.016 0.000 0.967 208 K CA -0.841 55.430 56.287 -0.028 0.000 0.855 208 K CB 0.985 33.461 32.500 -0.039 0.000 1.101 208 K HN 0.257 nan 8.250 nan 0.000 0.433 209 K N 4.099 124.538 120.400 0.065 0.000 2.218 209 K HA 0.283 4.592 4.320 -0.017 0.000 0.276 209 K C -0.271 176.435 176.600 0.177 0.000 1.022 209 K CA -0.474 55.888 56.287 0.126 0.000 0.946 209 K CB 0.658 33.232 32.500 0.124 0.000 1.000 209 K HN 0.280 nan 8.250 nan 0.000 0.468 210 I N 4.259 124.981 120.570 0.253 0.000 2.322 210 I HA 0.106 4.266 4.170 -0.017 0.000 0.292 210 I C -0.372 176.028 176.117 0.473 0.000 1.060 210 I CA -0.597 60.876 61.300 0.289 0.000 1.309 210 I CB 0.494 38.592 38.000 0.163 0.000 1.415 210 I HN 0.444 nan 8.210 nan 0.000 0.492 211 V N 9.032 129.161 119.914 0.360 0.000 2.435 211 V HA 0.351 4.461 4.120 -0.017 0.000 0.290 211 V C -1.987 174.323 176.094 0.361 0.000 1.030 211 V CA -1.732 60.757 62.300 0.315 0.000 0.881 211 V CB 1.663 33.590 31.823 0.173 0.000 0.983 211 V HN 0.583 nan 8.190 nan 0.000 0.445 212 P HA 0.187 nan 4.420 nan 0.000 0.265 212 P C -0.034 177.354 177.300 0.146 0.000 1.193 212 P CA 0.055 63.284 63.100 0.216 0.000 0.765 212 P CB 0.491 32.124 31.700 -0.111 0.000 0.823 213 R N 0.000 120.593 120.500 0.155 0.000 2.786 213 R HA 0.000 4.330 4.340 -0.017 0.000 0.208 213 R CA 0.000 56.160 56.100 0.100 0.000 0.921 213 R CB 0.000 30.358 30.300 0.096 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535