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 2je6_1_I DATA FIRST_RESID 7 DATA SEQUENCE QEIVLQPRSI VVPGELLAEG EFQIPWSPYI LKINSKYYST VVGLFDVKDT DATA SEQUENCE QFEVIPLEGS FYYPKINDIV IGLVEDVEIY GWVVDIKAPY KAYLPASNLL DATA SEQUENCE GRSINVGEDL RRYLDVGDYV IARIENFDRS IDPVLSVKGK DLGRVSNGIV DATA SEQUENCE IDIMPVKVPR VIGKNKSMYE TLTSKSXXXI FVANNGRIWA XXXXXFSEEI DATA SEQUENCE LIEAIRKIEN ESHIK 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.981 176.000 -0.032 0.000 1.003 7 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 7 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 8 E N 0.315 120.485 120.200 -0.049 0.000 2.649 8 E HA 0.571 4.921 4.350 0.000 0.000 0.310 8 E C -1.030 175.592 176.600 0.037 0.000 1.036 8 E CA -0.156 56.151 56.400 -0.156 0.000 0.772 8 E CB 0.330 29.784 29.700 -0.410 0.000 1.513 8 E HN 1.278 nan 8.360 nan 0.000 0.384 9 I N 0.636 121.356 120.570 0.249 0.000 2.828 9 I HA 0.762 4.932 4.170 0.000 0.000 0.302 9 I C -1.502 174.790 176.117 0.291 0.000 1.101 9 I CA -1.042 60.407 61.300 0.249 0.000 1.031 9 I CB 2.161 40.231 38.000 0.117 0.000 1.231 9 I HN 0.149 nan 8.210 nan 0.000 0.427 10 V N 5.937 125.951 119.914 0.168 0.000 2.513 10 V HA 0.315 4.435 4.120 0.000 0.000 0.299 10 V C 0.495 176.580 176.094 -0.016 0.000 1.035 10 V CA -0.364 61.947 62.300 0.017 0.000 0.889 10 V CB 1.678 33.535 31.823 0.057 0.000 0.988 10 V HN 0.758 nan 8.190 nan 0.000 0.440 11 L N 3.449 124.602 121.223 -0.117 0.000 2.529 11 L HA 0.301 4.641 4.340 0.000 0.000 0.223 11 L C 0.646 177.467 176.870 -0.081 0.000 1.113 11 L CA 0.983 55.758 54.840 -0.109 0.000 0.861 11 L CB -0.026 41.929 42.059 -0.173 0.000 1.012 11 L HN 0.670 nan 8.230 nan 0.000 0.461 12 Q N -1.553 118.229 119.800 -0.030 0.000 2.379 12 Q HA 0.319 4.660 4.340 0.000 0.000 0.278 12 Q C -1.894 174.229 176.000 0.205 0.000 1.068 12 Q CA -1.453 54.380 55.803 0.051 0.000 0.816 12 Q CB 2.510 31.208 28.738 -0.067 0.000 1.387 12 Q HN -0.261 nan 8.270 nan 0.000 0.413 13 P HA -0.007 nan 4.420 nan 0.000 0.204 13 P C -0.183 177.159 177.300 0.070 0.000 1.215 13 P CA 0.781 63.931 63.100 0.084 0.000 0.908 13 P CB 0.416 32.143 31.700 0.044 0.000 0.738 14 R N -0.380 120.160 120.500 0.066 0.000 2.718 14 R HA 0.363 4.703 4.340 0.000 0.000 0.307 14 R C -0.679 175.666 176.300 0.076 0.000 1.244 14 R CA -0.067 56.058 56.100 0.043 0.000 1.348 14 R CB -0.038 30.265 30.300 0.005 0.000 1.304 14 R HN 0.059 nan 8.270 nan 0.000 0.663 15 S N 0.753 116.531 115.700 0.131 0.000 2.646 15 S HA 0.411 4.881 4.470 0.000 0.000 0.276 15 S C 0.189 174.831 174.600 0.070 0.000 1.222 15 S CA -0.690 57.559 58.200 0.082 0.000 1.014 15 S CB 1.066 64.301 63.200 0.057 0.000 0.991 15 S HN 0.202 nan 8.310 nan 0.000 0.533 16 I N 2.371 122.959 120.570 0.030 0.000 2.496 16 I HA 0.254 4.424 4.170 0.000 0.000 0.285 16 I C 0.069 176.180 176.117 -0.011 0.000 1.080 16 I CA 0.149 61.452 61.300 0.005 0.000 1.404 16 I CB 0.341 38.330 38.000 -0.019 0.000 1.403 16 I HN 0.265 nan 8.210 nan 0.000 0.539 17 V N 7.352 127.258 119.914 -0.014 0.000 2.864 17 V HA 0.619 4.739 4.120 0.000 0.000 0.314 17 V C -0.250 175.828 176.094 -0.025 0.000 1.073 17 V CA -0.591 61.690 62.300 -0.031 0.000 0.956 17 V CB 3.226 35.033 31.823 -0.027 0.000 1.023 17 V HN 0.499 nan 8.190 nan 0.000 0.435 18 V N 4.690 124.590 119.914 -0.023 0.000 3.078 18 V HA 0.539 4.659 4.120 0.000 0.000 0.311 18 V C -2.550 173.547 176.094 0.004 0.000 1.138 18 V CA -2.247 60.046 62.300 -0.011 0.000 1.007 18 V CB 3.077 34.889 31.823 -0.017 0.000 1.045 18 V HN 0.768 nan 8.190 nan 0.000 0.432 19 P HA 0.277 nan 4.420 nan 0.000 0.268 19 P C 0.696 178.003 177.300 0.011 0.000 1.204 19 P CA 1.441 64.553 63.100 0.021 0.000 0.768 19 P CB 0.597 32.308 31.700 0.018 0.000 0.842 20 G N 1.527 110.339 108.800 0.020 0.000 2.176 20 G HA2 -0.272 3.688 3.960 0.000 0.000 0.253 20 G HA3 -0.272 3.688 3.960 0.000 0.000 0.253 20 G C 0.166 175.138 174.900 0.120 0.000 0.979 20 G CA -0.059 45.038 45.100 -0.006 0.000 0.641 20 G HN 0.619 nan 8.290 nan 0.000 0.530 21 E N 0.582 120.844 120.200 0.103 0.000 2.290 21 E HA 0.483 4.833 4.350 0.000 0.000 0.277 21 E C 0.738 177.378 176.600 0.067 0.000 1.035 21 E CA -0.721 55.715 56.400 0.061 0.000 0.873 21 E CB 0.340 30.020 29.700 -0.034 0.000 1.029 21 E HN 0.316 nan 8.360 nan 0.000 0.419 22 L N 6.574 127.810 121.223 0.022 0.000 2.410 22 L HA 0.034 4.374 4.340 0.000 0.000 0.273 22 L C 0.376 177.032 176.870 -0.356 0.000 1.144 22 L CA 0.061 54.760 54.840 -0.235 0.000 0.863 22 L CB 0.434 42.382 42.059 -0.186 0.000 1.140 22 L HN 0.871 nan 8.230 nan 0.000 0.463 23 L N 5.407 126.336 121.223 -0.491 0.000 2.388 23 L HA 0.401 4.742 4.340 0.000 0.000 0.209 23 L C 0.504 176.963 176.870 -0.685 0.000 1.061 23 L CA 0.246 54.621 54.840 -0.774 0.000 0.834 23 L CB -0.027 41.463 42.059 -0.948 0.000 1.029 23 L HN 0.718 nan 8.230 nan 0.000 0.473 24 A N -0.003 122.540 122.820 -0.463 0.000 2.594 24 A HA 0.601 4.921 4.320 0.000 0.000 0.296 24 A C -1.446 176.170 177.584 0.054 0.000 1.061 24 A CA -0.611 51.257 52.037 -0.281 0.000 0.689 24 A CB 1.244 19.814 19.000 -0.716 0.000 1.280 24 A HN 0.066 nan 8.150 nan 0.000 0.406 25 E N 0.567 120.884 120.200 0.195 0.000 2.222 25 E HA 0.674 5.025 4.350 0.000 0.000 0.267 25 E C 0.102 176.957 176.600 0.425 0.000 0.884 25 E CA -0.379 56.170 56.400 0.249 0.000 0.764 25 E CB 2.316 32.080 29.700 0.108 0.000 1.169 25 E HN 1.768 nan 8.360 nan 0.000 0.413 26 G N 1.942 110.978 108.800 0.393 0.000 2.325 26 G HA2 -0.063 3.897 3.960 0.000 0.000 0.285 26 G HA3 -0.063 3.897 3.960 0.000 0.000 0.285 26 G C -1.464 173.650 174.900 0.357 0.000 1.303 26 G CA -0.893 44.360 45.100 0.255 0.000 0.970 26 G HN 0.355 nan 8.290 nan 0.000 0.490 27 E N 0.444 120.723 120.200 0.132 0.000 2.256 27 E HA 0.516 4.866 4.350 0.000 0.000 0.243 27 E C -0.805 175.854 176.600 0.098 0.000 0.925 27 E CA -0.273 56.256 56.400 0.214 0.000 0.748 27 E CB 0.790 30.548 29.700 0.097 0.000 1.206 27 E HN 0.260 nan 8.360 nan 0.000 0.428 28 F N 0.726 120.814 119.950 0.230 0.000 2.370 28 F HA 0.214 4.741 4.527 0.000 0.000 0.319 28 F C 1.200 177.023 175.800 0.039 0.000 1.129 28 F CA -0.634 57.388 58.000 0.036 0.000 1.109 28 F CB 0.751 39.633 39.000 -0.196 0.000 1.262 28 F HN 0.120 nan 8.300 nan 0.000 0.534 29 Q N 1.621 121.507 119.800 0.142 0.000 2.923 29 Q HA 0.329 4.669 4.340 0.000 0.000 0.363 29 Q C -1.034 174.981 176.000 0.025 0.000 1.159 29 Q CA -0.075 55.779 55.803 0.083 0.000 1.073 29 Q CB 0.064 28.831 28.738 0.047 0.000 1.364 29 Q HN 0.247 nan 8.270 nan 0.000 0.466 30 I N 1.830 122.399 120.570 -0.002 0.000 2.428 30 I HA 0.322 4.492 4.170 0.000 0.000 0.289 30 I C -1.805 174.314 176.117 0.004 0.000 1.019 30 I CA -2.734 58.493 61.300 -0.122 0.000 1.351 30 I CB 0.337 38.120 38.000 -0.361 0.000 1.412 30 I HN 0.221 nan 8.210 nan 0.000 0.513 31 P HA 0.009 nan 4.420 nan 0.000 0.271 31 P C -0.561 176.814 177.300 0.125 0.000 1.218 31 P CA -0.328 62.821 63.100 0.082 0.000 0.780 31 P CB 0.395 32.132 31.700 0.062 0.000 0.901 32 W N 3.001 124.309 121.300 0.014 0.000 2.223 32 W HA 0.293 4.953 4.660 0.000 0.000 0.334 32 W C -0.078 176.438 176.519 -0.004 0.000 1.334 32 W CA 0.684 58.040 57.345 0.019 0.000 1.246 32 W CB 0.514 29.981 29.460 0.011 0.000 1.184 32 W HN 0.334 nan 8.180 nan 0.000 0.563 33 S N 6.463 121.558 115.700 -1.008 0.000 2.541 33 S HA 0.445 4.915 4.470 0.000 0.000 0.280 33 S C -1.579 172.025 174.600 -1.659 0.000 1.112 33 S CA -1.520 56.020 58.200 -1.099 0.000 0.925 33 S CB 2.002 64.948 63.200 -0.423 0.000 1.067 33 S HN 0.468 nan 8.310 nan 0.000 0.479 34 P HA 0.011 nan 4.420 nan 0.000 0.230 34 P C 0.249 177.179 177.300 -0.617 0.000 1.158 34 P CA 0.837 63.338 63.100 -0.999 0.000 0.769 34 P CB -0.149 31.053 31.700 -0.831 0.000 0.807 35 Y N -0.552 119.596 120.300 -0.253 0.000 2.457 35 Y HA 0.329 4.879 4.550 0.000 0.000 0.263 35 Y C 1.398 177.266 175.900 -0.053 0.000 1.164 35 Y CA -0.438 57.600 58.100 -0.104 0.000 1.274 35 Y CB -0.038 38.383 38.460 -0.065 0.000 1.097 35 Y HN -0.132 nan 8.280 nan 0.000 0.523 36 I N 0.741 121.304 120.570 -0.010 0.000 2.533 36 I HA 0.273 4.443 4.170 0.000 0.000 0.290 36 I C -1.513 174.629 176.117 0.041 0.000 1.056 36 I CA -1.147 60.203 61.300 0.084 0.000 1.057 36 I CB 2.590 40.693 38.000 0.171 0.000 1.240 36 I HN -0.247 nan 8.210 nan 0.000 0.423 37 L N 7.176 128.487 121.223 0.146 0.000 2.305 37 L HA 0.462 4.802 4.340 0.000 0.000 0.284 37 L C -0.412 176.571 176.870 0.188 0.000 1.013 37 L CA -0.272 54.657 54.840 0.148 0.000 0.819 37 L CB 1.186 43.325 42.059 0.134 0.000 1.227 37 L HN 0.498 nan 8.230 nan 0.000 0.417 38 K N 6.158 126.617 120.400 0.098 0.000 2.211 38 K HA 0.582 4.902 4.320 0.000 0.000 0.275 38 K C -1.335 175.249 176.600 -0.026 0.000 1.024 38 K CA -0.368 55.853 56.287 -0.110 0.000 0.887 38 K CB 0.671 33.074 32.500 -0.162 0.000 1.084 38 K HN 0.726 nan 8.250 nan 0.000 0.463 39 I N 5.712 126.268 120.570 -0.022 0.000 2.466 39 I HA 0.136 4.306 4.170 0.000 0.000 0.279 39 I C -0.108 176.004 176.117 -0.009 0.000 1.033 39 I CA -0.870 60.455 61.300 0.041 0.000 1.123 39 I CB 1.149 39.235 38.000 0.143 0.000 1.237 39 I HN 0.891 nan 8.210 nan 0.000 0.460 40 N N 3.237 121.922 118.700 -0.025 0.000 1.414 40 N HA -0.323 4.417 4.740 0.000 0.000 0.142 40 N C 1.187 176.656 175.510 -0.068 0.000 0.587 40 N CA 2.366 55.402 53.050 -0.025 0.000 1.068 40 N CB -0.922 37.570 38.487 0.007 0.000 1.317 40 N HN 0.731 nan 8.380 nan 0.000 0.463 41 S N 1.323 117.006 115.700 -0.029 0.000 2.614 41 S HA 0.322 4.792 4.470 0.000 0.000 0.230 41 S C 0.030 174.620 174.600 -0.018 0.000 0.952 41 S CA -0.019 58.183 58.200 0.003 0.000 0.949 41 S CB 0.176 63.407 63.200 0.051 0.000 0.786 41 S HN 0.372 nan 8.310 nan 0.000 0.478 42 K N 0.741 121.052 120.400 -0.149 0.000 2.371 42 K HA 0.478 4.799 4.320 0.000 0.000 0.251 42 K C -1.862 174.469 176.600 -0.449 0.000 0.934 42 K CA -0.632 55.516 56.287 -0.232 0.000 0.798 42 K CB 1.631 33.988 32.500 -0.239 0.000 1.204 42 K HN 0.207 nan 8.250 nan 0.000 0.427 43 Y N 1.271 121.381 120.300 -0.317 0.000 2.341 43 Y HA 0.373 4.923 4.550 0.000 0.000 0.338 43 Y C -0.765 174.876 175.900 -0.432 0.000 0.965 43 Y CA -0.660 57.330 58.100 -0.183 0.000 1.108 43 Y CB 1.203 39.676 38.460 0.023 0.000 1.180 43 Y HN 0.421 nan 8.280 nan 0.000 0.458 44 Y N 0.112 120.469 120.300 0.094 0.000 2.485 44 Y HA 0.427 4.977 4.550 0.000 0.000 0.345 44 Y C 0.309 176.222 175.900 0.022 0.000 0.998 44 Y CA -1.179 56.926 58.100 0.009 0.000 1.059 44 Y CB 2.105 40.561 38.460 -0.006 0.000 1.234 44 Y HN 0.504 nan 8.280 nan 0.000 0.461 45 S N 0.300 116.077 115.700 0.128 0.000 2.572 45 S HA 0.106 4.576 4.470 0.000 0.000 0.279 45 S C 0.976 175.643 174.600 0.111 0.000 1.341 45 S CA 0.296 58.556 58.200 0.100 0.000 1.043 45 S CB 0.309 63.531 63.200 0.036 0.000 0.887 45 S HN 0.871 nan 8.310 nan 0.000 0.516 46 T N 0.780 115.401 114.554 0.112 0.000 3.054 46 T HA 0.372 4.723 4.350 0.000 0.000 0.255 46 T C 0.266 175.025 174.700 0.098 0.000 1.035 46 T CA 0.284 62.439 62.100 0.093 0.000 0.941 46 T CB -0.512 68.407 68.868 0.085 0.000 1.026 46 T HN 0.733 nan 8.240 nan 0.000 0.533 47 V N -2.174 117.797 119.914 0.096 0.000 3.159 47 V HA 0.776 4.896 4.120 0.000 0.000 0.308 47 V C -0.353 175.754 176.094 0.022 0.000 1.190 47 V CA -1.473 60.871 62.300 0.073 0.000 1.037 47 V CB 1.722 33.601 31.823 0.094 0.000 1.060 47 V HN -0.054 nan 8.190 nan 0.000 0.437 48 V N 2.148 122.064 119.914 0.002 0.000 2.479 48 V HA 0.714 4.834 4.120 0.000 0.000 0.281 48 V C 1.003 177.065 176.094 -0.054 0.000 1.031 48 V CA 1.531 63.816 62.300 -0.025 0.000 1.038 48 V CB -0.158 31.648 31.823 -0.029 0.000 0.981 48 V HN 1.493 nan 8.190 nan 0.000 0.478 49 G N 3.985 112.755 108.800 -0.051 0.000 2.489 49 G HA2 0.560 4.520 3.960 0.000 0.000 0.305 49 G HA3 0.560 4.520 3.960 0.000 0.000 0.305 49 G C -2.121 172.767 174.900 -0.021 0.000 1.311 49 G CA -0.777 44.285 45.100 -0.064 0.000 0.813 49 G HN 0.539 nan 8.290 nan 0.000 0.480 50 L N 0.436 121.656 121.223 -0.005 0.000 2.343 50 L HA 0.724 5.065 4.340 0.000 0.000 0.278 50 L C -1.085 175.846 176.870 0.101 0.000 0.996 50 L CA -0.881 53.982 54.840 0.039 0.000 0.831 50 L CB 1.346 43.413 42.059 0.013 0.000 1.232 50 L HN 0.472 nan 8.230 nan 0.000 0.413 51 F N 4.139 124.060 119.950 -0.049 0.000 2.504 51 F HA 0.365 4.892 4.527 0.000 0.000 0.369 51 F C -0.120 175.659 175.800 -0.036 0.000 1.082 51 F CA -0.133 57.836 58.000 -0.053 0.000 1.216 51 F CB 0.464 39.413 39.000 -0.085 0.000 1.108 51 F HN 0.544 nan 8.300 nan 0.000 0.554 52 D N 5.163 125.276 120.400 -0.478 0.000 2.620 52 D HA 0.379 5.019 4.640 0.000 0.000 0.252 52 D C -1.527 174.445 176.300 -0.547 0.000 1.207 52 D CA -0.227 53.537 54.000 -0.394 0.000 0.884 52 D CB 1.658 42.355 40.800 -0.171 0.000 1.262 52 D HN 0.243 nan 8.370 nan 0.000 0.552 53 V N 2.753 122.372 119.914 -0.491 0.000 2.394 53 V HA 0.760 4.880 4.120 0.000 0.000 0.282 53 V C 0.431 176.432 176.094 -0.156 0.000 1.031 53 V CA -0.590 61.514 62.300 -0.327 0.000 0.881 53 V CB 0.954 32.606 31.823 -0.285 0.000 0.982 53 V HN 0.618 nan 8.190 nan 0.000 0.451 54 K N 2.705 123.045 120.400 -0.100 0.000 2.545 54 K HA 0.597 4.917 4.320 0.000 0.000 0.252 54 K C 0.062 176.641 176.600 -0.034 0.000 0.948 54 K CA -0.256 55.994 56.287 -0.062 0.000 0.827 54 K CB 0.641 33.104 32.500 -0.060 0.000 1.128 54 K HN 0.853 nan 8.250 nan 0.000 0.429 55 D N 0.432 120.821 120.400 -0.018 0.000 4.100 55 D HA -0.251 4.390 4.640 0.000 0.000 0.138 55 D C 1.141 177.457 176.300 0.027 0.000 0.819 55 D CA 3.030 57.031 54.000 0.002 0.000 1.117 55 D CB -1.173 39.626 40.800 -0.003 0.000 0.537 55 D HN 0.999 nan 8.370 nan 0.000 0.539 56 T N -1.634 112.944 114.554 0.040 0.000 3.054 56 T HA 0.232 4.582 4.350 0.000 0.000 0.255 56 T C 0.846 175.622 174.700 0.128 0.000 1.035 56 T CA 0.096 62.255 62.100 0.098 0.000 0.941 56 T CB 0.771 69.686 68.868 0.078 0.000 1.026 56 T HN 0.303 nan 8.240 nan 0.000 0.533 57 Q N 0.616 120.422 119.800 0.011 0.000 2.286 57 Q HA 0.719 5.059 4.340 0.000 0.000 0.250 57 Q C -1.131 174.785 176.000 -0.140 0.000 1.021 57 Q CA -1.197 54.514 55.803 -0.153 0.000 0.930 57 Q CB 1.652 30.283 28.738 -0.178 0.000 1.266 57 Q HN 0.519 nan 8.270 nan 0.000 0.491 58 F N -1.777 118.050 119.950 -0.205 0.000 2.662 58 F HA 0.668 5.195 4.527 0.000 0.000 0.312 58 F C -0.962 174.734 175.800 -0.173 0.000 1.113 58 F CA -1.083 56.751 58.000 -0.277 0.000 0.951 58 F CB 1.392 40.179 39.000 -0.355 0.000 1.344 58 F HN 0.596 nan 8.300 nan 0.000 0.462 59 E N 0.176 120.434 120.200 0.097 0.000 2.449 59 E HA 0.727 5.077 4.350 0.000 0.000 0.278 59 E C -2.239 174.469 176.600 0.179 0.000 0.992 59 E CA -1.187 55.289 56.400 0.126 0.000 0.807 59 E CB 2.648 32.364 29.700 0.027 0.000 1.350 59 E HN 0.554 nan 8.360 nan 0.000 0.462 60 V N 2.033 122.063 119.914 0.192 0.000 2.448 60 V HA 0.368 4.489 4.120 0.000 0.000 0.295 60 V C -0.244 175.823 176.094 -0.044 0.000 1.025 60 V CA -0.659 61.723 62.300 0.137 0.000 0.859 60 V CB 1.225 33.146 31.823 0.162 0.000 0.988 60 V HN 0.554 nan 8.190 nan 0.000 0.431 61 I N 7.993 128.508 120.570 -0.092 0.000 2.304 61 I HA 0.321 4.492 4.170 0.000 0.000 0.291 61 I C -2.079 173.873 176.117 -0.274 0.000 1.018 61 I CA -1.844 59.342 61.300 -0.190 0.000 1.260 61 I CB 1.603 39.543 38.000 -0.099 0.000 1.390 61 I HN 0.413 nan 8.210 nan 0.000 0.475 62 P HA 0.091 nan 4.420 nan 0.000 0.271 62 P C 0.136 177.305 177.300 -0.219 0.000 1.216 62 P CA -0.049 62.802 63.100 -0.416 0.000 0.771 62 P CB 1.235 32.560 31.700 -0.625 0.000 0.864 63 L N 0.692 121.829 121.223 -0.144 0.000 2.640 63 L HA 0.276 4.617 4.340 0.000 0.000 0.230 63 L C 0.822 177.644 176.870 -0.079 0.000 1.123 63 L CA 0.551 55.334 54.840 -0.095 0.000 0.900 63 L CB -0.055 41.951 42.059 -0.088 0.000 1.146 63 L HN 0.362 nan 8.230 nan 0.000 0.484 64 E N -0.152 119.996 120.200 -0.087 0.000 2.383 64 E HA 0.711 5.061 4.350 0.000 0.000 0.275 64 E C -0.671 175.892 176.600 -0.062 0.000 0.918 64 E CA -0.200 56.169 56.400 -0.050 0.000 0.764 64 E CB 2.329 32.014 29.700 -0.025 0.000 1.252 64 E HN 0.046 nan 8.360 nan 0.000 0.449 65 G N 0.818 109.598 108.800 -0.034 0.000 2.931 65 G HA2 0.020 3.980 3.960 0.000 0.000 0.675 65 G HA3 0.020 3.980 3.960 0.000 0.000 0.675 65 G C -0.027 174.813 174.900 -0.100 0.000 1.339 65 G CA -0.118 44.936 45.100 -0.077 0.000 0.866 65 G HN 0.346 nan 8.290 nan 0.000 0.616 66 S N 0.366 116.094 115.700 0.046 0.000 2.539 66 S HA 0.455 4.925 4.470 0.000 0.000 0.221 66 S C 0.600 175.281 174.600 0.135 0.000 0.987 66 S CA 0.461 58.712 58.200 0.086 0.000 0.929 66 S CB -0.240 63.043 63.200 0.139 0.000 0.832 66 S HN 0.950 nan 8.310 nan 0.000 0.492 67 F N 0.502 120.513 119.950 0.100 0.000 2.507 67 F HA 0.727 5.254 4.527 0.000 0.000 0.327 67 F C -0.767 175.146 175.800 0.189 0.000 1.068 67 F CA -1.827 56.249 58.000 0.127 0.000 0.965 67 F CB 0.498 39.557 39.000 0.098 0.000 1.192 67 F HN 0.025 nan 8.300 nan 0.000 0.476 68 Y N 2.811 123.238 120.300 0.212 0.000 2.360 68 Y HA 0.451 5.001 4.550 0.000 0.000 0.337 68 Y C -1.764 174.300 175.900 0.275 0.000 1.039 68 Y CA -1.791 56.391 58.100 0.136 0.000 1.109 68 Y CB 0.984 39.480 38.460 0.061 0.000 1.201 68 Y HN 0.722 nan 8.280 nan 0.000 0.458 69 Y N 8.804 128.776 120.300 -0.546 0.000 2.385 69 Y HA 0.487 5.037 4.550 0.000 0.000 0.341 69 Y C -2.363 172.939 175.900 -0.997 0.000 0.965 69 Y CA -3.040 54.787 58.100 -0.455 0.000 1.180 69 Y CB 0.837 39.277 38.460 -0.032 0.000 1.139 69 Y HN 0.586 nan 8.280 nan 0.000 0.502 70 P HA 0.114 nan 4.420 nan 0.000 0.262 70 P C -1.104 175.762 177.300 -0.724 0.000 1.182 70 P CA 0.489 62.863 63.100 -1.209 0.000 0.761 70 P CB 0.316 30.915 31.700 -1.835 0.000 0.795 71 K N 3.597 123.873 120.400 -0.207 0.000 2.324 71 K HA 0.417 4.738 4.320 0.000 0.000 0.253 71 K C 0.050 176.708 176.600 0.097 0.000 0.932 71 K CA -0.873 55.450 56.287 0.060 0.000 0.799 71 K CB 0.729 33.308 32.500 0.132 0.000 1.154 71 K HN 0.456 nan 8.250 nan 0.000 0.425 72 I N 2.095 122.761 120.570 0.159 0.000 2.815 72 I HA 0.057 4.227 4.170 0.000 0.000 0.291 72 I C 1.622 177.801 176.117 0.103 0.000 1.209 72 I CA 2.069 63.450 61.300 0.135 0.000 1.431 72 I CB 0.241 38.322 38.000 0.136 0.000 1.351 72 I HN 1.135 nan 8.210 nan 0.000 0.585 73 N N 3.015 121.766 118.700 0.084 0.000 2.828 73 N HA -0.202 4.538 4.740 0.000 0.000 0.248 73 N C 0.108 175.662 175.510 0.074 0.000 1.044 73 N CA 1.213 54.303 53.050 0.068 0.000 0.851 73 N CB -2.126 36.397 38.487 0.060 0.000 1.136 73 N HN 0.728 nan 8.380 nan 0.000 0.572 74 D N -0.799 119.657 120.400 0.094 0.000 2.382 74 D HA 0.620 5.261 4.640 0.000 0.000 0.245 74 D C 0.868 177.210 176.300 0.069 0.000 1.120 74 D CA 0.886 54.947 54.000 0.101 0.000 0.890 74 D CB 1.011 41.917 40.800 0.177 0.000 1.201 74 D HN 1.288 nan 8.370 nan 0.000 0.433 75 I N 1.614 122.226 120.570 0.070 0.000 2.342 75 I HA 0.542 4.712 4.170 0.000 0.000 0.291 75 I C -0.087 176.058 176.117 0.047 0.000 1.010 75 I CA -0.386 60.969 61.300 0.092 0.000 1.308 75 I CB 1.273 39.392 38.000 0.199 0.000 1.400 75 I HN 0.219 nan 8.210 nan 0.000 0.488 76 V N 6.508 126.439 119.914 0.028 0.000 2.808 76 V HA 0.630 4.750 4.120 0.000 0.000 0.308 76 V C -0.399 175.693 176.094 -0.004 0.000 1.099 76 V CA -0.488 61.770 62.300 -0.070 0.000 0.920 76 V CB 1.976 33.723 31.823 -0.127 0.000 1.014 76 V HN 0.985 nan 8.190 nan 0.000 0.425 77 I N 3.281 123.835 120.570 -0.026 0.000 2.359 77 I HA 0.871 5.041 4.170 0.000 0.000 0.284 77 I C 0.312 176.436 176.117 0.011 0.000 1.018 77 I CA -0.156 61.148 61.300 0.007 0.000 1.173 77 I CB 1.164 39.172 38.000 0.013 0.000 1.326 77 I HN 0.592 nan 8.210 nan 0.000 0.462 78 G N 5.672 114.516 108.800 0.073 0.000 2.613 78 G HA2 0.691 4.652 3.960 0.000 0.000 0.303 78 G HA3 0.691 4.652 3.960 0.000 0.000 0.303 78 G C -1.381 173.664 174.900 0.242 0.000 1.312 78 G CA -0.817 44.356 45.100 0.121 0.000 1.036 78 G HN 0.614 nan 8.290 nan 0.000 0.513 79 L N 0.130 121.468 121.223 0.192 0.000 2.439 79 L HA 0.549 4.889 4.340 0.000 0.000 0.270 79 L C -0.415 176.497 176.870 0.069 0.000 0.972 79 L CA -0.579 54.350 54.840 0.149 0.000 0.836 79 L CB 2.093 44.227 42.059 0.126 0.000 1.255 79 L HN 0.317 nan 8.230 nan 0.000 0.404 80 V N 5.103 125.039 119.914 0.037 0.000 2.637 80 V HA 0.218 4.338 4.120 0.000 0.000 0.296 80 V C 0.888 176.994 176.094 0.020 0.000 1.046 80 V CA 0.597 62.917 62.300 0.032 0.000 1.066 80 V CB 1.009 32.844 31.823 0.021 0.000 0.968 80 V HN 0.994 nan 8.190 nan 0.000 0.483 81 E N 2.185 122.407 120.200 0.037 0.000 2.444 81 E HA 0.182 4.532 4.350 0.000 0.000 0.203 81 E C -0.067 176.554 176.600 0.035 0.000 0.847 81 E CA -0.332 56.087 56.400 0.031 0.000 1.142 81 E CB 0.535 30.259 29.700 0.041 0.000 1.125 81 E HN 0.584 nan 8.360 nan 0.000 0.521 82 D N 0.552 120.983 120.400 0.052 0.000 2.433 82 D HA 0.317 4.957 4.640 0.000 0.000 0.236 82 D C -1.647 174.692 176.300 0.066 0.000 1.026 82 D CA -0.906 53.126 54.000 0.053 0.000 0.884 82 D CB 2.595 43.429 40.800 0.057 0.000 1.384 82 D HN 0.038 nan 8.370 nan 0.000 0.477 83 V N 1.609 121.557 119.914 0.057 0.000 2.376 83 V HA 0.731 4.851 4.120 0.000 0.000 0.287 83 V C 0.073 176.208 176.094 0.068 0.000 1.015 83 V CA 0.162 62.499 62.300 0.062 0.000 0.834 83 V CB 0.458 32.304 31.823 0.040 0.000 1.001 83 V HN 0.713 nan 8.190 nan 0.000 0.428 84 E N 4.286 124.547 120.200 0.102 0.000 2.849 84 E HA 0.656 5.006 4.350 0.000 0.000 0.257 84 E C 1.387 178.034 176.600 0.079 0.000 1.306 84 E CA 0.276 56.730 56.400 0.089 0.000 1.058 84 E CB 0.472 30.240 29.700 0.112 0.000 1.249 84 E HN 1.652 nan 8.360 nan 0.000 0.638 85 I N -1.856 118.754 120.570 0.066 0.000 2.142 85 I HA 0.167 4.337 4.170 0.000 0.000 0.240 85 I C 2.244 178.401 176.117 0.067 0.000 1.078 85 I CA 2.922 64.255 61.300 0.054 0.000 1.343 85 I CB -1.489 36.536 38.000 0.040 0.000 1.046 85 I HN 1.253 nan 8.210 nan 0.000 0.405 86 Y N 0.302 120.662 120.300 0.101 0.000 2.734 86 Y HA 0.651 5.201 4.550 0.000 0.000 0.278 86 Y C 0.739 176.743 175.900 0.173 0.000 1.108 86 Y CA 0.107 58.274 58.100 0.111 0.000 1.211 86 Y CB 0.104 38.626 38.460 0.103 0.000 1.182 86 Y HN 1.399 nan 8.280 nan 0.000 0.547 87 G N -2.511 106.398 108.800 0.182 0.000 2.320 87 G HA2 0.484 4.444 3.960 0.000 0.000 0.296 87 G HA3 0.484 4.444 3.960 0.000 0.000 0.296 87 G C -1.207 173.779 174.900 0.142 0.000 1.306 87 G CA 0.051 45.205 45.100 0.089 0.000 0.836 87 G HN 1.558 nan 8.290 nan 0.000 0.517 88 W N 0.140 121.428 121.300 -0.021 0.000 2.600 88 W HA 0.695 5.355 4.660 0.000 0.000 0.325 88 W C -0.412 176.195 176.519 0.146 0.000 1.034 88 W CA -1.062 56.319 57.345 0.060 0.000 1.226 88 W CB 0.940 30.396 29.460 -0.007 0.000 1.379 88 W HN 0.767 nan 8.180 nan 0.000 0.466 89 V N 3.888 123.924 119.914 0.204 0.000 2.555 89 V HA 0.496 4.616 4.120 0.000 0.000 0.286 89 V C 0.119 176.288 176.094 0.125 0.000 1.044 89 V CA -0.460 61.962 62.300 0.203 0.000 1.026 89 V CB 0.618 32.531 31.823 0.150 0.000 0.981 89 V HN 0.606 nan 8.190 nan 0.000 0.480 90 V N 3.634 123.623 119.914 0.125 0.000 2.789 90 V HA 0.405 4.525 4.120 0.000 0.000 0.311 90 V C -0.655 175.501 176.094 0.103 0.000 1.073 90 V CA -0.831 61.527 62.300 0.096 0.000 0.921 90 V CB 2.261 34.131 31.823 0.079 0.000 1.009 90 V HN 0.985 nan 8.190 nan 0.000 0.426 91 D N 3.641 124.099 120.400 0.097 0.000 2.329 91 D HA 0.428 5.068 4.640 0.000 0.000 0.232 91 D C 0.402 176.765 176.300 0.104 0.000 1.088 91 D CA -0.414 53.646 54.000 0.101 0.000 0.835 91 D CB 1.124 41.979 40.800 0.091 0.000 1.078 91 D HN 0.591 nan 8.370 nan 0.000 0.495 92 I N -0.282 120.352 120.570 0.106 0.000 3.762 92 I HA 0.334 4.504 4.170 0.000 0.000 0.333 92 I C 0.006 176.189 176.117 0.110 0.000 1.566 92 I CA -0.860 60.489 61.300 0.081 0.000 1.129 92 I CB -0.221 37.821 38.000 0.069 0.000 1.218 92 I HN 0.338 nan 8.210 nan 0.000 0.456 93 K N 0.788 121.266 120.400 0.129 0.000 3.069 93 K HA -0.184 4.136 4.320 0.000 0.000 0.267 93 K C 0.321 177.069 176.600 0.247 0.000 1.082 93 K CA 0.643 57.026 56.287 0.160 0.000 0.782 93 K CB -1.565 31.014 32.500 0.132 0.000 1.230 93 K HN 0.719 nan 8.250 nan 0.000 0.488 94 A N -0.061 122.897 122.820 0.231 0.000 2.288 94 A HA 0.597 4.917 4.320 0.000 0.000 0.328 94 A C -1.657 175.980 177.584 0.088 0.000 1.123 94 A CA -1.336 50.835 52.037 0.223 0.000 0.861 94 A CB 0.534 19.654 19.000 0.200 0.000 1.272 94 A HN -0.070 nan 8.150 nan 0.000 0.490 95 P HA -0.020 nan 4.420 nan 0.000 0.220 95 P C -0.647 176.390 177.300 -0.437 0.000 1.148 95 P CA 1.288 64.186 63.100 -0.335 0.000 0.803 95 P CB -0.078 31.259 31.700 -0.605 0.000 0.782 96 Y N -0.783 119.559 120.300 0.069 0.000 2.446 96 Y HA 0.403 4.953 4.550 0.000 0.000 0.338 96 Y C 0.943 176.887 175.900 0.073 0.000 1.055 96 Y CA -1.184 56.962 58.100 0.077 0.000 1.101 96 Y CB 1.340 39.870 38.460 0.115 0.000 1.221 96 Y HN -0.406 nan 8.280 nan 0.000 0.460 97 K N 1.597 122.128 120.400 0.220 0.000 2.118 97 K HA 0.751 5.071 4.320 0.000 0.000 0.267 97 K C -0.463 176.245 176.600 0.180 0.000 0.991 97 K CA -0.734 55.653 56.287 0.166 0.000 0.916 97 K CB 1.374 33.952 32.500 0.129 0.000 1.041 97 K HN 0.783 nan 8.250 nan 0.000 0.455 98 A N 1.813 124.731 122.820 0.163 0.000 2.282 98 A HA 0.418 4.738 4.320 0.000 0.000 0.319 98 A C -1.566 176.152 177.584 0.222 0.000 1.121 98 A CA -0.393 51.746 52.037 0.169 0.000 0.836 98 A CB 0.500 19.573 19.000 0.123 0.000 1.146 98 A HN 0.698 nan 8.150 nan 0.000 0.494 99 Y N 1.406 121.742 120.300 0.061 0.000 2.346 99 Y HA 0.532 5.083 4.550 0.000 0.000 0.332 99 Y C -1.268 174.657 175.900 0.040 0.000 0.985 99 Y CA -1.374 56.755 58.100 0.048 0.000 1.112 99 Y CB 1.696 40.183 38.460 0.046 0.000 1.170 99 Y HN 0.602 nan 8.280 nan 0.000 0.447 100 L N 9.861 130.841 121.223 -0.405 0.000 2.262 100 L HA 0.660 5.000 4.340 0.000 0.000 0.288 100 L C -2.791 173.670 176.870 -0.682 0.000 1.035 100 L CA -2.579 52.026 54.840 -0.391 0.000 0.820 100 L CB 0.606 42.551 42.059 -0.189 0.000 1.204 100 L HN 0.430 nan 8.230 nan 0.000 0.424 101 P HA 0.214 nan 4.420 nan 0.000 0.271 101 P C -0.002 177.163 177.300 -0.225 0.000 1.218 101 P CA -0.139 62.689 63.100 -0.453 0.000 0.780 101 P CB 0.971 32.568 31.700 -0.171 0.000 0.901 102 A N 2.631 125.369 122.820 -0.137 0.000 1.873 102 A HA -0.170 4.150 4.320 0.000 0.000 0.215 102 A C 2.190 179.747 177.584 -0.046 0.000 1.186 102 A CA 2.202 54.198 52.037 -0.069 0.000 0.616 102 A CB -1.848 17.139 19.000 -0.023 0.000 0.823 102 A HN 0.616 nan 8.150 nan 0.000 0.442 103 S N 0.877 116.560 115.700 -0.029 0.000 2.380 103 S HA -0.312 4.158 4.470 0.000 0.000 0.229 103 S C 1.908 176.492 174.600 -0.027 0.000 1.043 103 S CA 1.626 59.815 58.200 -0.017 0.000 1.038 103 S CB -0.911 62.287 63.200 -0.002 0.000 0.872 103 S HN 0.702 nan 8.310 nan 0.000 0.456 104 N N 1.299 119.974 118.700 -0.042 0.000 2.120 104 N HA -0.097 4.643 4.740 0.000 0.000 0.188 104 N C 1.870 177.354 175.510 -0.044 0.000 1.024 104 N CA 1.415 54.439 53.050 -0.043 0.000 0.852 104 N CB -0.381 38.071 38.487 -0.058 0.000 1.003 104 N HN 0.417 nan 8.380 nan 0.000 0.424 105 L N 0.660 121.851 121.223 -0.053 0.000 2.044 105 L HA -0.067 4.273 4.340 0.000 0.000 0.205 105 L C 1.917 178.767 176.870 -0.033 0.000 1.075 105 L CA 1.103 55.916 54.840 -0.046 0.000 0.747 105 L CB -0.759 41.269 42.059 -0.052 0.000 0.903 105 L HN 0.151 nan 8.230 nan 0.000 0.435 106 L N 0.391 121.597 121.223 -0.029 0.000 2.240 106 L HA 0.160 4.500 4.340 0.000 0.000 0.211 106 L C 1.781 178.640 176.870 -0.017 0.000 1.106 106 L CA 1.248 56.076 54.840 -0.020 0.000 0.793 106 L CB -1.276 40.773 42.059 -0.015 0.000 0.927 106 L HN 0.497 nan 8.230 nan 0.000 0.446 107 G N 0.494 109.283 108.800 -0.018 0.000 2.153 107 G HA2 -0.321 3.639 3.960 0.000 0.000 0.252 107 G HA3 -0.321 3.639 3.960 0.000 0.000 0.252 107 G C 0.405 175.299 174.900 -0.010 0.000 0.994 107 G CA 0.710 45.801 45.100 -0.014 0.000 0.698 107 G HN 0.582 nan 8.290 nan 0.000 0.521 108 R N -3.093 117.402 120.500 -0.008 0.000 2.741 108 R HA 0.747 5.087 4.340 0.000 0.000 0.276 108 R C 0.014 176.313 176.300 -0.002 0.000 1.028 108 R CA -0.337 55.761 56.100 -0.004 0.000 0.865 108 R CB 0.003 30.300 30.300 -0.004 0.000 1.268 108 R HN 1.050 nan 8.270 nan 0.000 0.475 109 S N 1.083 116.784 115.700 0.001 0.000 2.576 109 S HA 0.375 4.846 4.470 0.000 0.000 0.276 109 S C 0.372 174.974 174.600 0.005 0.000 1.339 109 S CA -0.557 57.646 58.200 0.005 0.000 1.039 109 S CB 0.242 63.447 63.200 0.007 0.000 0.902 109 S HN 0.517 nan 8.310 nan 0.000 0.516 110 I N 2.360 122.935 120.570 0.008 0.000 2.880 110 I HA -0.036 4.135 4.170 0.000 0.000 0.296 110 I C 0.056 176.178 176.117 0.008 0.000 1.220 110 I CA 0.349 61.654 61.300 0.009 0.000 1.435 110 I CB 0.362 38.371 38.000 0.015 0.000 1.339 110 I HN 0.628 nan 8.210 nan 0.000 0.583 111 N N 5.187 123.891 118.700 0.007 0.000 2.477 111 N HA 0.149 4.889 4.740 0.000 0.000 0.284 111 N C 0.784 176.298 175.510 0.007 0.000 1.182 111 N CA -0.554 52.499 53.050 0.006 0.000 0.949 111 N CB 1.690 40.180 38.487 0.004 0.000 1.204 111 N HN 0.586 nan 8.380 nan 0.000 0.526 112 V N 0.667 120.585 119.914 0.006 0.000 2.527 112 V HA -0.149 3.972 4.120 0.000 0.000 0.255 112 V C 1.228 177.326 176.094 0.007 0.000 1.081 112 V CA 2.452 64.756 62.300 0.007 0.000 1.092 112 V CB -0.605 31.221 31.823 0.006 0.000 0.673 112 V HN 0.867 nan 8.190 nan 0.000 0.470 113 G N -1.127 107.677 108.800 0.006 0.000 4.110 113 G HA2 0.225 4.185 3.960 0.000 0.000 0.292 113 G HA3 0.225 4.185 3.960 0.000 0.000 0.292 113 G C 0.263 175.167 174.900 0.007 0.000 1.020 113 G CA -0.306 44.798 45.100 0.007 0.000 0.808 113 G HN 0.390 nan 8.290 nan 0.000 0.474 114 E N 0.776 120.980 120.200 0.007 0.000 2.435 114 E HA 0.400 4.750 4.350 0.000 0.000 0.254 114 E C 0.459 177.064 176.600 0.008 0.000 1.289 114 E CA 1.290 57.694 56.400 0.007 0.000 0.983 114 E CB 0.397 30.100 29.700 0.006 0.000 1.010 114 E HN 0.582 nan 8.360 nan 0.000 0.509 115 D N -1.938 118.466 120.400 0.007 0.000 3.992 115 D HA 0.036 4.676 4.640 0.000 0.000 0.250 115 D C 0.246 176.551 176.300 0.008 0.000 1.040 115 D CA 0.557 54.562 54.000 0.008 0.000 1.125 115 D CB -2.226 38.581 40.800 0.013 0.000 0.900 115 D HN 0.486 nan 8.370 nan 0.000 0.410 116 L N -0.801 120.426 121.223 0.006 0.000 2.350 116 L HA 0.891 5.231 4.340 0.000 0.000 0.209 116 L C 2.975 179.849 176.870 0.006 0.000 1.215 116 L CA 2.599 57.442 54.840 0.005 0.000 2.667 116 L CB -1.304 40.757 42.059 0.004 0.000 2.466 116 L HN 2.180 nan 8.230 nan 0.000 1.095 117 R N -1.541 118.962 120.500 0.004 0.000 2.468 117 R HA 0.475 4.815 4.340 0.000 0.000 0.352 117 R C 2.047 178.348 176.300 0.001 0.000 0.858 117 R CA 1.688 57.790 56.100 0.003 0.000 1.108 117 R CB -1.728 28.574 30.300 0.004 0.000 1.741 117 R HN 1.437 nan 8.270 nan 0.000 0.504 118 R N -0.878 119.623 120.500 0.001 0.000 2.170 118 R HA -0.119 4.221 4.340 0.000 0.000 0.242 118 R C 2.474 178.773 176.300 -0.002 0.000 1.145 118 R CA 2.945 59.045 56.100 0.001 0.000 0.984 118 R CB -2.167 28.133 30.300 0.000 0.000 0.869 118 R HN 1.314 nan 8.270 nan 0.000 0.455 119 Y N -0.915 119.382 120.300 -0.004 0.000 2.084 119 Y HA 0.570 5.120 4.550 0.000 0.000 0.279 119 Y C 1.447 177.344 175.900 -0.006 0.000 1.119 119 Y CA 1.260 59.356 58.100 -0.008 0.000 1.101 119 Y CB 0.183 38.637 38.460 -0.011 0.000 0.989 119 Y HN 0.335 nan 8.280 nan 0.000 0.484 120 L N 0.034 121.255 121.223 -0.004 0.000 2.588 120 L HA 0.572 4.912 4.340 0.000 0.000 0.263 120 L C -0.809 176.062 176.870 0.001 0.000 0.935 120 L CA -0.276 54.563 54.840 -0.001 0.000 0.891 120 L CB 1.875 43.931 42.059 -0.004 0.000 1.318 120 L HN 0.677 nan 8.230 nan 0.000 0.409 121 D N 1.830 122.230 120.400 0.001 0.000 2.449 121 D HA 0.706 5.347 4.640 0.000 0.000 0.250 121 D C -0.060 176.237 176.300 -0.004 0.000 1.050 121 D CA -0.536 53.464 54.000 0.000 0.000 1.024 121 D CB 2.000 42.799 40.800 -0.002 0.000 1.218 121 D HN 0.254 nan 8.370 nan 0.000 0.566 122 V N 0.475 120.386 119.914 -0.004 0.000 2.617 122 V HA 0.439 4.559 4.120 0.000 0.000 0.304 122 V C 2.063 178.137 176.094 -0.034 0.000 1.040 122 V CA 1.761 64.055 62.300 -0.011 0.000 1.149 122 V CB 0.379 32.199 31.823 -0.005 0.000 0.914 122 V HN 1.789 nan 8.190 nan 0.000 0.487 123 G N 3.339 112.104 108.800 -0.059 0.000 2.195 123 G HA2 -0.188 3.772 3.960 0.000 0.000 0.246 123 G HA3 -0.188 3.772 3.960 0.000 0.000 0.246 123 G C -0.011 174.790 174.900 -0.165 0.000 0.984 123 G CA 0.052 45.083 45.100 -0.115 0.000 0.633 123 G HN 0.670 nan 8.290 nan 0.000 0.525 124 D N 0.166 120.511 120.400 -0.092 0.000 2.350 124 D HA 0.367 5.007 4.640 0.000 0.000 0.249 124 D C 0.205 176.483 176.300 -0.037 0.000 1.119 124 D CA 0.114 54.081 54.000 -0.055 0.000 0.886 124 D CB 0.467 41.268 40.800 0.001 0.000 1.195 124 D HN 0.340 nan 8.370 nan 0.000 0.437 125 Y N 0.687 121.014 120.300 0.045 0.000 2.319 125 Y HA 0.265 4.815 4.550 0.000 0.000 0.328 125 Y C 0.478 176.397 175.900 0.032 0.000 1.133 125 Y CA -0.555 57.576 58.100 0.052 0.000 1.265 125 Y CB 1.160 39.672 38.460 0.088 0.000 1.218 125 Y HN -0.003 nan 8.280 nan 0.000 0.508 126 V N 5.455 125.498 119.914 0.215 0.000 2.656 126 V HA 0.350 4.470 4.120 0.000 0.000 0.307 126 V C -0.223 175.904 176.094 0.054 0.000 1.051 126 V CA -1.027 61.328 62.300 0.091 0.000 0.893 126 V CB 1.915 33.770 31.823 0.055 0.000 0.999 126 V HN 0.570 nan 8.190 nan 0.000 0.426 127 I N 3.767 124.333 120.570 -0.006 0.000 2.331 127 I HA 0.805 4.975 4.170 0.000 0.000 0.292 127 I C 0.325 176.421 176.117 -0.035 0.000 0.998 127 I CA -0.091 61.193 61.300 -0.028 0.000 1.267 127 I CB 1.413 39.337 38.000 -0.126 0.000 1.386 127 I HN 0.812 nan 8.210 nan 0.000 0.476 128 A N 4.534 127.349 122.820 -0.009 0.000 2.610 128 A HA 0.936 5.257 4.320 0.000 0.000 0.291 128 A C -0.616 176.970 177.584 0.003 0.000 1.086 128 A CA -0.710 51.319 52.037 -0.013 0.000 0.677 128 A CB 1.564 20.559 19.000 -0.009 0.000 1.278 128 A HN 0.722 nan 8.150 nan 0.000 0.414 129 R N 0.200 120.702 120.500 0.003 0.000 2.711 129 R HA 0.795 5.135 4.340 0.000 0.000 0.284 129 R C -0.721 175.596 176.300 0.029 0.000 0.968 129 R CA -0.485 55.626 56.100 0.019 0.000 0.924 129 R CB 0.574 30.882 30.300 0.014 0.000 1.162 129 R HN 0.795 nan 8.270 nan 0.000 0.465 130 I N 2.543 123.141 120.570 0.046 0.000 2.363 130 I HA 0.276 4.446 4.170 0.000 0.000 0.292 130 I C 1.591 177.748 176.117 0.066 0.000 1.075 130 I CA 0.382 61.717 61.300 0.059 0.000 1.333 130 I CB 1.471 39.508 38.000 0.062 0.000 1.415 130 I HN 0.997 nan 8.210 nan 0.000 0.502 131 E N 5.064 125.301 120.200 0.062 0.000 2.400 131 E HA 0.042 4.392 4.350 0.000 0.000 0.195 131 E C 0.426 177.069 176.600 0.072 0.000 1.012 131 E CA 0.403 56.837 56.400 0.056 0.000 0.875 131 E CB 0.244 29.966 29.700 0.037 0.000 0.859 131 E HN 0.670 nan 8.360 nan 0.000 0.498 132 N N -1.424 117.337 118.700 0.102 0.000 2.431 132 N HA 0.536 5.276 4.740 0.000 0.000 0.275 132 N C -2.123 173.510 175.510 0.206 0.000 1.091 132 N CA -0.825 52.294 53.050 0.114 0.000 0.922 132 N CB 1.514 40.048 38.487 0.080 0.000 1.666 132 N HN 0.177 nan 8.380 nan 0.000 0.484 133 F N 2.126 122.064 119.950 -0.020 0.000 2.680 133 F HA 0.401 4.928 4.527 0.000 0.000 0.315 133 F C -1.918 173.846 175.800 -0.061 0.000 1.099 133 F CA -0.543 57.421 58.000 -0.059 0.000 1.033 133 F CB 0.952 39.908 39.000 -0.073 0.000 1.285 133 F HN 0.621 nan 8.300 nan 0.000 0.457 134 D N 2.562 122.376 120.400 -0.976 0.000 2.768 134 D HA 0.435 5.075 4.640 0.000 0.000 0.327 134 D C 0.377 176.093 176.300 -0.972 0.000 1.302 134 D CA -0.181 53.303 54.000 -0.860 0.000 0.897 134 D CB 0.825 41.408 40.800 -0.361 0.000 1.420 134 D HN 0.590 nan 8.370 nan 0.000 0.494 135 R N -0.461 119.718 120.500 -0.535 0.000 2.341 135 R HA 0.295 4.635 4.340 0.000 0.000 0.213 135 R C 1.888 178.005 176.300 -0.304 0.000 1.082 135 R CA 2.071 57.959 56.100 -0.354 0.000 1.017 135 R CB -1.844 28.359 30.300 -0.161 0.000 0.860 135 R HN 0.706 nan 8.270 nan 0.000 0.473 136 S N -0.047 115.469 115.700 -0.306 0.000 2.511 136 S HA 0.543 5.013 4.470 0.000 0.000 0.214 136 S C 0.726 175.205 174.600 -0.203 0.000 0.997 136 S CA 0.567 58.644 58.200 -0.204 0.000 0.908 136 S CB -0.223 62.886 63.200 -0.152 0.000 0.803 136 S HN 0.725 nan 8.310 nan 0.000 0.504 137 I N -2.331 118.067 120.570 -0.287 0.000 2.913 137 I HA 0.536 4.706 4.170 0.000 0.000 0.302 137 I C -2.043 173.957 176.117 -0.196 0.000 1.246 137 I CA -1.278 59.905 61.300 -0.194 0.000 1.010 137 I CB 1.481 39.408 38.000 -0.121 0.000 1.259 137 I HN -0.318 nan 8.210 nan 0.000 0.434 138 D N 4.311 124.676 120.400 -0.058 0.000 2.382 138 D HA 0.294 4.934 4.640 0.000 0.000 0.240 138 D C -2.332 174.086 176.300 0.196 0.000 1.146 138 D CA -0.758 53.285 54.000 0.071 0.000 0.897 138 D CB 0.568 41.433 40.800 0.108 0.000 1.197 138 D HN 0.378 nan 8.370 nan 0.000 0.432 139 P HA 0.046 nan 4.420 nan 0.000 0.271 139 P C -0.782 176.629 177.300 0.185 0.000 1.216 139 P CA -0.233 63.014 63.100 0.245 0.000 0.776 139 P CB 0.619 32.347 31.700 0.047 0.000 0.881 140 V N 4.031 124.043 119.914 0.164 0.000 2.513 140 V HA 0.361 4.482 4.120 0.000 0.000 0.299 140 V C 0.582 176.725 176.094 0.082 0.000 1.035 140 V CA -0.753 61.631 62.300 0.141 0.000 0.889 140 V CB 1.418 33.322 31.823 0.135 0.000 0.988 140 V HN 0.372 nan 8.190 nan 0.000 0.440 141 L N 2.837 124.084 121.223 0.040 0.000 2.344 141 L HA 0.706 5.047 4.340 0.000 0.000 0.272 141 L C 0.216 177.074 176.870 -0.019 0.000 1.035 141 L CA -0.148 54.697 54.840 0.009 0.000 0.807 141 L CB 1.898 43.953 42.059 -0.007 0.000 1.237 141 L HN 0.711 nan 8.230 nan 0.000 0.442 142 S N 0.222 115.914 115.700 -0.013 0.000 2.538 142 S HA 0.613 5.083 4.470 0.000 0.000 0.288 142 S C 0.244 174.826 174.600 -0.030 0.000 1.108 142 S CA -0.364 57.822 58.200 -0.024 0.000 0.971 142 S CB 1.863 65.056 63.200 -0.011 0.000 1.041 142 S HN 0.465 nan 8.310 nan 0.000 0.483 143 V N 3.587 123.477 119.914 -0.041 0.000 3.650 143 V HA 0.293 4.413 4.120 0.000 0.000 0.271 143 V C 2.170 178.236 176.094 -0.047 0.000 1.281 143 V CA 1.463 63.736 62.300 -0.046 0.000 1.120 143 V CB -1.521 30.272 31.823 -0.049 0.000 0.856 143 V HN 0.967 nan 8.190 nan 0.000 0.443 144 K N 0.979 121.356 120.400 -0.039 0.000 2.032 144 K HA -0.030 4.290 4.320 0.000 0.000 0.218 144 K C 1.614 178.188 176.600 -0.043 0.000 1.054 144 K CA 1.642 57.908 56.287 -0.036 0.000 0.941 144 K CB -1.605 30.880 32.500 -0.026 0.000 0.720 144 K HN 1.331 nan 8.250 nan 0.000 0.449 145 G N -0.374 108.397 108.800 -0.047 0.000 2.785 145 G HA2 0.376 4.336 3.960 0.000 0.000 0.256 145 G HA3 0.376 4.336 3.960 0.000 0.000 0.256 145 G C 0.399 175.253 174.900 -0.076 0.000 1.248 145 G CA 0.401 45.466 45.100 -0.057 0.000 0.914 145 G HN 1.011 nan 8.290 nan 0.000 0.580 146 K N -1.351 118.998 120.400 -0.085 0.000 2.174 146 K HA 0.570 4.891 4.320 0.000 0.000 0.275 146 K C 0.832 177.343 176.600 -0.148 0.000 1.015 146 K CA 1.029 57.256 56.287 -0.101 0.000 0.933 146 K CB -0.531 31.917 32.500 -0.086 0.000 1.025 146 K HN 2.166 nan 8.250 nan 0.000 0.463 147 D N 0.331 120.633 120.400 -0.162 0.000 2.837 147 D HA -0.134 4.507 4.640 0.000 0.000 0.230 147 D C 0.402 176.542 176.300 -0.265 0.000 1.152 147 D CA 1.425 55.286 54.000 -0.233 0.000 0.736 147 D CB -2.171 38.456 40.800 -0.288 0.000 1.084 147 D HN 0.598 nan 8.370 nan 0.000 0.429 148 L N -1.054 120.057 121.223 -0.187 0.000 3.011 148 L HA 0.747 5.087 4.340 0.000 0.000 0.185 148 L C 2.227 179.017 176.870 -0.133 0.000 1.457 148 L CA 0.084 54.828 54.840 -0.159 0.000 1.482 148 L CB -0.257 41.737 42.059 -0.108 0.000 2.432 148 L HN 1.210 nan 8.230 nan 0.000 0.546 149 G N -1.094 107.652 108.800 -0.089 0.000 2.752 149 G HA2 -0.179 3.781 3.960 0.000 0.000 0.234 149 G HA3 -0.179 3.781 3.960 0.000 0.000 0.234 149 G C -0.079 174.789 174.900 -0.054 0.000 1.367 149 G CA -0.139 44.922 45.100 -0.065 0.000 0.879 149 G HN 0.856 nan 8.290 nan 0.000 0.563 150 R N -1.291 119.192 120.500 -0.029 0.000 2.756 150 R HA 0.552 4.892 4.340 0.000 0.000 0.264 150 R C 0.725 177.023 176.300 -0.003 0.000 1.026 150 R CA 0.679 56.781 56.100 0.003 0.000 1.121 150 R CB 0.040 30.347 30.300 0.011 0.000 0.999 150 R HN 1.855 nan 8.270 nan 0.000 0.449 151 V N 1.502 121.451 119.914 0.058 0.000 2.539 151 V HA 0.318 4.438 4.120 0.000 0.000 0.292 151 V C 0.782 176.951 176.094 0.124 0.000 1.045 151 V CA 0.052 62.404 62.300 0.086 0.000 0.945 151 V CB 1.781 33.724 31.823 0.201 0.000 0.993 151 V HN 1.029 nan 8.190 nan 0.000 0.464 152 S N 2.266 118.043 115.700 0.129 0.000 2.655 152 S HA 0.112 4.582 4.470 0.000 0.000 0.231 152 S C 0.691 175.386 174.600 0.157 0.000 1.044 152 S CA 0.004 58.274 58.200 0.116 0.000 0.910 152 S CB 0.094 63.342 63.200 0.080 0.000 0.833 152 S HN 0.932 nan 8.310 nan 0.000 0.581 153 N N 0.829 119.661 118.700 0.220 0.000 2.815 153 N HA 0.558 5.298 4.740 0.000 0.000 0.315 153 N C 0.172 175.843 175.510 0.268 0.000 1.320 153 N CA 0.237 53.411 53.050 0.206 0.000 0.846 153 N CB 0.805 39.393 38.487 0.170 0.000 1.344 153 N HN 0.444 nan 8.380 nan 0.000 0.593 154 G N -1.960 106.893 108.800 0.090 0.000 2.746 154 G HA2 0.297 4.257 3.960 0.000 0.000 0.685 154 G HA3 0.297 4.257 3.960 0.000 0.000 0.685 154 G C -0.423 174.402 174.900 -0.125 0.000 1.350 154 G CA -0.351 44.668 45.100 -0.135 0.000 0.837 154 G HN 1.162 nan 8.290 nan 0.000 0.564 155 I N -0.388 120.032 120.570 -0.249 0.000 2.440 155 I HA 0.788 4.959 4.170 0.000 0.000 0.294 155 I C 0.824 176.833 176.117 -0.179 0.000 0.995 155 I CA -0.933 60.280 61.300 -0.144 0.000 1.306 155 I CB 1.521 39.441 38.000 -0.135 0.000 1.407 155 I HN 1.289 nan 8.210 nan 0.000 0.501 156 V N 6.685 126.560 119.914 -0.064 0.000 2.378 156 V HA 0.506 4.626 4.120 0.000 0.000 0.288 156 V C 0.015 176.061 176.094 -0.080 0.000 1.016 156 V CA -0.341 61.881 62.300 -0.130 0.000 0.840 156 V CB 0.889 32.465 31.823 -0.412 0.000 0.994 156 V HN 0.705 nan 8.190 nan 0.000 0.431 157 I N 3.808 124.327 120.570 -0.084 0.000 2.336 157 I HA 0.440 4.610 4.170 0.000 0.000 0.292 157 I C -0.526 175.561 176.117 -0.050 0.000 0.991 157 I CA -0.538 60.731 61.300 -0.052 0.000 1.227 157 I CB 1.560 39.525 38.000 -0.058 0.000 1.366 157 I HN 0.497 nan 8.210 nan 0.000 0.466 158 D N 7.153 127.542 120.400 -0.020 0.000 2.210 158 D HA 0.661 5.301 4.640 0.000 0.000 0.249 158 D C -0.251 176.042 176.300 -0.013 0.000 1.078 158 D CA -0.050 53.944 54.000 -0.011 0.000 0.875 158 D CB 1.537 42.352 40.800 0.025 0.000 1.175 158 D HN 0.487 nan 8.370 nan 0.000 0.440 159 I N -3.109 117.450 120.570 -0.020 0.000 3.191 159 I HA 0.440 4.610 4.170 0.000 0.000 0.313 159 I C -0.691 175.420 176.117 -0.011 0.000 1.193 159 I CA -1.413 59.877 61.300 -0.017 0.000 0.968 159 I CB 1.513 39.496 38.000 -0.029 0.000 1.262 159 I HN 0.052 nan 8.210 nan 0.000 0.456 160 M N 2.800 122.393 119.600 -0.011 0.000 2.390 160 M HA 0.115 4.596 4.480 0.000 0.000 0.353 160 M C -1.694 174.592 176.300 -0.024 0.000 1.623 160 M CA -0.865 54.424 55.300 -0.018 0.000 1.065 160 M CB 0.243 32.827 32.600 -0.027 0.000 2.025 160 M HN 0.443 nan 8.290 nan 0.000 0.461 161 P HA -0.149 nan 4.420 nan 0.000 0.217 161 P C 1.418 178.716 177.300 -0.004 0.000 1.148 161 P CA 0.956 64.064 63.100 0.014 0.000 0.828 161 P CB 0.051 31.811 31.700 0.100 0.000 0.783 162 V N -0.460 119.421 119.914 -0.055 0.000 2.453 162 V HA -0.251 3.869 4.120 0.000 0.000 0.252 162 V C 2.058 178.121 176.094 -0.052 0.000 1.068 162 V CA 1.906 64.161 62.300 -0.076 0.000 1.070 162 V CB -0.904 30.846 31.823 -0.122 0.000 0.664 162 V HN 0.097 nan 8.190 nan 0.000 0.461 163 K N -0.822 119.555 120.400 -0.038 0.000 2.426 163 K HA 0.111 4.431 4.320 0.000 0.000 0.193 163 K C 1.673 178.258 176.600 -0.025 0.000 1.028 163 K CA 0.192 56.462 56.287 -0.028 0.000 1.047 163 K CB -0.002 32.484 32.500 -0.023 0.000 0.821 163 K HN 0.275 nan 8.250 nan 0.000 0.513 164 V N 1.740 121.639 119.914 -0.025 0.000 2.324 164 V HA -0.215 3.905 4.120 0.000 0.000 0.250 164 V C -1.105 174.976 176.094 -0.022 0.000 1.060 164 V CA 1.970 64.251 62.300 -0.032 0.000 1.042 164 V CB -0.921 30.881 31.823 -0.035 0.000 0.650 164 V HN 0.246 nan 8.190 nan 0.000 0.450 165 P HA -0.097 nan 4.420 nan 0.000 0.223 165 P C 1.587 178.883 177.300 -0.007 0.000 1.151 165 P CA 0.981 64.076 63.100 -0.007 0.000 0.787 165 P CB -0.001 31.697 31.700 -0.004 0.000 0.788 166 R N -0.248 120.246 120.500 -0.010 0.000 2.093 166 R HA -0.001 4.339 4.340 0.000 0.000 0.224 166 R C 1.922 178.221 176.300 -0.001 0.000 1.101 166 R CA 0.970 57.065 56.100 -0.008 0.000 0.979 166 R CB -1.408 28.885 30.300 -0.011 0.000 0.877 166 R HN -0.031 nan 8.270 nan 0.000 0.441 167 V N 0.384 120.296 119.914 -0.003 0.000 2.427 167 V HA -0.200 3.920 4.120 0.000 0.000 0.248 167 V C 2.108 178.227 176.094 0.042 0.000 1.051 167 V CA 1.729 64.032 62.300 0.006 0.000 1.048 167 V CB -0.337 31.480 31.823 -0.010 0.000 0.666 167 V HN 0.252 nan 8.190 nan 0.000 0.456 168 I N -0.707 119.887 120.570 0.040 0.000 2.141 168 I HA 0.248 4.418 4.170 0.000 0.000 0.236 168 I C 1.372 177.529 176.117 0.066 0.000 1.071 168 I CA 1.347 62.690 61.300 0.072 0.000 1.345 168 I CB -0.517 37.490 38.000 0.011 0.000 1.066 168 I HN 0.507 nan 8.210 nan 0.000 0.406 169 G N -0.239 108.579 108.800 0.029 0.000 2.710 169 G HA2 -0.079 3.882 3.960 0.000 0.000 0.668 169 G HA3 -0.079 3.882 3.960 0.000 0.000 0.668 169 G C -0.202 174.707 174.900 0.016 0.000 1.320 169 G CA -0.398 44.715 45.100 0.021 0.000 0.860 169 G HN 0.468 nan 8.290 nan 0.000 0.538 170 K N -0.603 119.803 120.400 0.010 0.000 2.419 170 K HA 0.657 4.977 4.320 0.000 0.000 0.282 170 K C 1.479 178.087 176.600 0.013 0.000 1.056 170 K CA 1.589 57.880 56.287 0.007 0.000 1.035 170 K CB -1.321 31.180 32.500 0.002 0.000 0.921 170 K HN 2.693 nan 8.250 nan 0.000 0.472 171 N N 0.078 118.783 118.700 0.009 0.000 2.721 171 N HA 0.055 4.795 4.740 0.000 0.000 0.249 171 N C 1.318 176.842 175.510 0.023 0.000 1.072 171 N CA 2.243 55.300 53.050 0.010 0.000 0.710 171 N CB -2.649 35.845 38.487 0.012 0.000 0.993 171 N HN 2.515 nan 8.380 nan 0.000 0.547 172 K N -2.458 117.957 120.400 0.025 0.000 3.069 172 K HA -0.182 4.138 4.320 0.000 0.000 0.267 172 K C 2.368 179.045 176.600 0.129 0.000 1.082 172 K CA 2.641 58.968 56.287 0.067 0.000 0.782 172 K CB -2.976 29.526 32.500 0.004 0.000 1.230 172 K HN 2.604 nan 8.250 nan 0.000 0.488 173 S N -1.037 114.710 115.700 0.078 0.000 2.355 173 S HA -0.088 4.382 4.470 0.000 0.000 0.222 173 S C 2.026 176.664 174.600 0.065 0.000 1.031 173 S CA 1.212 59.450 58.200 0.064 0.000 0.993 173 S CB -0.120 63.100 63.200 0.033 0.000 0.859 173 S HN 0.578 nan 8.310 nan 0.000 0.453 174 M N 0.629 120.266 119.600 0.062 0.000 2.213 174 M HA 0.038 4.518 4.480 0.000 0.000 0.263 174 M C 2.047 178.385 176.300 0.063 0.000 1.062 174 M CA 1.294 56.621 55.300 0.044 0.000 1.105 174 M CB -1.110 31.509 32.600 0.031 0.000 1.385 174 M HN 0.581 nan 8.290 nan 0.000 0.417 175 Y N 1.376 121.672 120.300 -0.007 0.000 2.293 175 Y HA -0.205 4.345 4.550 0.000 0.000 0.291 175 Y C 2.296 178.200 175.900 0.008 0.000 1.137 175 Y CA 2.648 60.748 58.100 0.002 0.000 1.202 175 Y CB -0.355 38.112 38.460 0.011 0.000 0.990 175 Y HN 0.366 nan 8.280 nan 0.000 0.537 176 E N -0.533 119.720 120.200 0.089 0.000 2.015 176 E HA -0.207 4.143 4.350 0.000 0.000 0.191 176 E C 2.091 178.646 176.600 -0.075 0.000 0.991 176 E CA 1.625 58.029 56.400 0.007 0.000 0.802 176 E CB -1.666 28.084 29.700 0.082 0.000 0.759 176 E HN 0.405 nan 8.360 nan 0.000 0.447 177 T N -1.103 113.427 114.554 -0.040 0.000 3.139 177 T HA 0.151 4.501 4.350 0.000 0.000 0.267 177 T C 1.719 176.373 174.700 -0.077 0.000 1.164 177 T CA 1.962 64.034 62.100 -0.048 0.000 1.075 177 T CB -0.947 67.906 68.868 -0.027 0.000 0.904 177 T HN 0.636 nan 8.240 nan 0.000 0.540 178 L N -0.906 120.240 121.223 -0.129 0.000 2.433 178 L HA 0.377 4.717 4.340 0.000 0.000 0.200 178 L C 2.908 179.671 176.870 -0.178 0.000 1.059 178 L CA 1.307 56.060 54.840 -0.146 0.000 0.835 178 L CB -1.467 40.498 42.059 -0.157 0.000 1.076 178 L HN 0.379 nan 8.230 nan 0.000 0.481 179 T N 0.031 114.422 114.554 -0.272 0.000 2.635 179 T HA -0.222 4.128 4.350 0.000 0.000 0.267 179 T C 2.149 176.772 174.700 -0.129 0.000 1.040 179 T CA 2.163 64.120 62.100 -0.238 0.000 1.156 179 T CB -0.336 68.348 68.868 -0.307 0.000 0.863 179 T HN 0.605 nan 8.240 nan 0.000 0.430 180 S N 0.560 116.198 115.700 -0.103 0.000 2.453 180 S HA 0.037 4.508 4.470 0.000 0.000 0.231 180 S C 2.529 177.096 174.600 -0.056 0.000 1.005 180 S CA 1.179 59.342 58.200 -0.061 0.000 0.949 180 S CB -0.303 62.871 63.200 -0.043 0.000 0.774 180 S HN 0.721 nan 8.310 nan 0.000 0.510 181 K N 0.913 121.272 120.400 -0.067 0.000 2.057 181 K HA 0.364 4.684 4.320 0.000 0.000 0.206 181 K C 1.083 177.649 176.600 -0.057 0.000 1.050 181 K CA 1.577 57.829 56.287 -0.057 0.000 0.935 181 K CB -0.963 31.500 32.500 -0.061 0.000 0.715 181 K HN 0.616 nan 8.250 nan 0.000 0.439 187 F N 6.801 126.992 119.950 0.401 0.000 2.408 187 F HA 0.826 5.353 4.527 0.000 0.000 0.344 187 F C -0.085 175.845 175.800 0.217 0.000 1.112 187 F CA -1.208 57.001 58.000 0.348 0.000 1.096 187 F CB 1.771 40.965 39.000 0.324 0.000 1.129 187 F HN 0.442 nan 8.300 nan 0.000 0.486 188 V N 7.544 127.121 119.914 -0.562 0.000 2.294 188 V HA 0.586 4.706 4.120 0.000 0.000 0.272 188 V C 0.510 176.040 176.094 -0.939 0.000 1.027 188 V CA -0.558 61.410 62.300 -0.554 0.000 0.823 188 V CB 0.104 31.820 31.823 -0.178 0.000 1.030 188 V HN 1.035 nan 8.190 nan 0.000 0.457 189 A N 4.194 126.492 122.820 -0.871 0.000 2.296 189 A HA 0.377 4.697 4.320 0.000 0.000 0.264 189 A C 1.167 178.562 177.584 -0.314 0.000 1.097 189 A CA -0.453 51.234 52.037 -0.583 0.000 0.811 189 A CB 0.190 18.996 19.000 -0.324 0.000 1.072 189 A HN 0.722 nan 8.150 nan 0.000 0.495 190 N N 0.306 118.871 118.700 -0.225 0.000 2.550 190 N HA -0.097 4.644 4.740 0.000 0.000 0.186 190 N C 0.939 176.262 175.510 -0.312 0.000 1.110 190 N CA 0.729 53.684 53.050 -0.158 0.000 0.912 190 N CB -0.226 38.241 38.487 -0.033 0.000 0.968 190 N HN 0.765 nan 8.380 nan 0.000 0.448 191 N N 0.243 118.679 118.700 -0.440 0.000 2.412 191 N HA -0.019 4.722 4.740 0.000 0.000 0.184 191 N C 0.517 175.884 175.510 -0.238 0.000 1.101 191 N CA 0.210 52.920 53.050 -0.567 0.000 0.881 191 N CB 0.308 38.548 38.487 -0.412 0.000 0.969 191 N HN 0.149 nan 8.380 nan 0.000 0.459 192 G N 1.267 109.974 108.800 -0.154 0.000 2.176 192 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 192 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 192 G C -0.285 174.561 174.900 -0.090 0.000 1.024 192 G CA -0.071 44.978 45.100 -0.084 0.000 0.755 192 G HN 0.307 nan 8.290 nan 0.000 0.507 193 R N -0.444 119.977 120.500 -0.133 0.000 2.574 193 R HA 0.626 4.966 4.340 0.000 0.000 0.288 193 R C -0.179 176.036 176.300 -0.143 0.000 1.004 193 R CA -0.817 55.209 56.100 -0.123 0.000 0.895 193 R CB 2.031 32.253 30.300 -0.131 0.000 1.191 193 R HN 0.549 nan 8.270 nan 0.000 0.444 194 I N -0.027 120.481 120.570 -0.102 0.000 2.389 194 I HA 0.443 4.613 4.170 0.000 0.000 0.288 194 I C -0.869 175.265 176.117 0.029 0.000 0.999 194 I CA -0.832 60.430 61.300 -0.063 0.000 1.129 194 I CB 1.359 39.320 38.000 -0.064 0.000 1.288 194 I HN 0.723 nan 8.210 nan 0.000 0.444 195 W N 7.691 128.975 121.300 -0.027 0.000 2.272 195 W HA 0.698 5.358 4.660 0.000 0.000 0.318 195 W C -0.666 175.883 176.519 0.050 0.000 1.255 195 W CA 0.200 57.556 57.345 0.017 0.000 1.200 195 W CB 1.175 30.696 29.460 0.102 0.000 1.170 195 W HN 0.798 nan 8.180 nan 0.000 0.549 203 S N -0.061 115.617 115.700 -0.036 0.000 2.584 203 S HA 0.727 5.197 4.470 0.000 0.000 0.273 203 S C 0.926 175.505 174.600 -0.035 0.000 1.311 203 S CA 0.979 59.159 58.200 -0.033 0.000 1.034 203 S CB 0.106 63.293 63.200 -0.023 0.000 0.939 203 S HN 2.705 nan 8.310 nan 0.000 0.513 204 E N -1.471 118.709 120.200 -0.034 0.000 2.328 204 E HA 0.036 4.386 4.350 0.000 0.000 0.233 204 E C 0.136 176.712 176.600 -0.040 0.000 1.219 204 E CA 1.736 58.117 56.400 -0.033 0.000 0.717 204 E CB -2.739 26.946 29.700 -0.026 0.000 1.210 204 E HN 2.015 nan 8.360 nan 0.000 0.381 205 E N -0.325 119.844 120.200 -0.052 0.000 2.029 205 E HA 0.569 4.919 4.350 0.000 0.000 0.276 205 E C 0.510 177.074 176.600 -0.059 0.000 1.163 205 E CA 0.205 56.568 56.400 -0.062 0.000 0.909 205 E CB 0.543 30.193 29.700 -0.083 0.000 1.046 205 E HN 1.176 nan 8.360 nan 0.000 0.406 206 I N 3.577 124.118 120.570 -0.050 0.000 3.555 206 I HA 0.178 4.348 4.170 0.000 0.000 0.343 206 I C 1.330 177.418 176.117 -0.048 0.000 1.426 206 I CA -0.156 61.117 61.300 -0.044 0.000 1.157 206 I CB 0.203 38.183 38.000 -0.034 0.000 1.526 206 I HN 0.753 nan 8.210 nan 0.000 0.461 207 L N 1.118 122.305 121.223 -0.060 0.000 2.131 207 L HA -0.136 4.204 4.340 0.000 0.000 0.210 207 L C 2.239 179.076 176.870 -0.055 0.000 1.092 207 L CA 1.578 56.380 54.840 -0.064 0.000 0.759 207 L CB -0.166 41.843 42.059 -0.083 0.000 0.903 207 L HN 0.494 nan 8.230 nan 0.000 0.435 208 I N 0.441 120.978 120.570 -0.054 0.000 2.185 208 I HA -0.388 3.782 4.170 0.000 0.000 0.246 208 I C 2.652 178.749 176.117 -0.033 0.000 1.088 208 I CA 2.231 63.505 61.300 -0.043 0.000 1.347 208 I CB -0.338 37.639 38.000 -0.038 0.000 1.041 208 I HN 0.502 nan 8.210 nan 0.000 0.415 209 E N 0.524 120.705 120.200 -0.031 0.000 2.265 209 E HA -0.125 4.225 4.350 0.000 0.000 0.196 209 E C 1.989 178.574 176.600 -0.025 0.000 0.996 209 E CA 1.367 57.752 56.400 -0.025 0.000 0.832 209 E CB -0.788 28.898 29.700 -0.023 0.000 0.756 209 E HN 0.806 nan 8.360 nan 0.000 0.491 210 A N -0.233 122.568 122.820 -0.032 0.000 1.956 210 A HA 0.370 4.690 4.320 0.000 0.000 0.212 210 A C 2.232 179.797 177.584 -0.032 0.000 1.188 210 A CA 0.808 52.825 52.037 -0.032 0.000 0.675 210 A CB 0.042 19.019 19.000 -0.038 0.000 0.845 210 A HN 0.461 nan 8.150 nan 0.000 0.455 211 I N -0.369 120.180 120.570 -0.035 0.000 3.291 211 I HA -0.126 4.044 4.170 0.000 0.000 0.279 211 I C 2.768 178.870 176.117 -0.025 0.000 1.294 211 I CA 0.881 62.161 61.300 -0.033 0.000 1.428 211 I CB -0.025 37.950 38.000 -0.041 0.000 1.070 211 I HN 0.395 nan 8.210 nan 0.000 0.478 212 R N 0.825 121.312 120.500 -0.021 0.000 2.127 212 R HA 0.014 4.354 4.340 0.000 0.000 0.217 212 R C 2.267 178.561 176.300 -0.010 0.000 1.074 212 R CA 1.198 57.290 56.100 -0.013 0.000 0.991 212 R CB -1.293 29.001 30.300 -0.011 0.000 0.895 212 R HN 0.443 nan 8.270 nan 0.000 0.450 213 K N 0.831 121.222 120.400 -0.014 0.000 2.217 213 K HA 0.226 4.546 4.320 0.000 0.000 0.202 213 K C 2.000 178.591 176.600 -0.016 0.000 1.051 213 K CA 1.225 57.503 56.287 -0.014 0.000 0.952 213 K CB -0.745 31.743 32.500 -0.019 0.000 0.736 213 K HN 0.590 nan 8.250 nan 0.000 0.453 214 I N 0.219 120.778 120.570 -0.018 0.000 2.315 214 I HA -0.223 3.947 4.170 0.000 0.000 0.248 214 I C 2.241 178.355 176.117 -0.006 0.000 1.117 214 I CA 1.492 62.781 61.300 -0.019 0.000 1.404 214 I CB 0.064 38.052 38.000 -0.020 0.000 1.071 214 I HN 0.484 nan 8.210 nan 0.000 0.419 215 E N 0.784 120.984 120.200 -0.001 0.000 2.085 215 E HA -0.236 4.114 4.350 0.000 0.000 0.194 215 E C 1.209 177.830 176.600 0.036 0.000 0.994 215 E CA 1.388 57.794 56.400 0.011 0.000 0.801 215 E CB -0.079 29.624 29.700 0.004 0.000 0.743 215 E HN 0.558 nan 8.360 nan 0.000 0.453 216 N N -0.360 118.359 118.700 0.032 0.000 2.398 216 N HA -0.026 4.714 4.740 0.000 0.000 0.188 216 N C 0.618 176.178 175.510 0.082 0.000 1.122 216 N CA 1.025 54.111 53.050 0.059 0.000 0.866 216 N CB 0.783 39.291 38.487 0.034 0.000 0.970 216 N HN 0.296 nan 8.380 nan 0.000 0.462 217 E N -0.679 119.534 120.200 0.021 0.000 2.794 217 E HA 0.103 4.453 4.350 0.000 0.000 0.203 217 E C 1.210 177.689 176.600 -0.201 0.000 0.953 217 E CA 0.442 56.757 56.400 -0.141 0.000 1.284 217 E CB -0.948 28.676 29.700 -0.126 0.000 1.077 217 E HN 0.242 nan 8.360 nan 0.000 0.508 218 S N 0.902 116.589 115.700 -0.023 0.000 2.383 218 S HA -0.291 4.180 4.470 0.000 0.000 0.229 218 S C 2.130 176.719 174.600 -0.019 0.000 1.030 218 S CA 1.701 59.895 58.200 -0.010 0.000 1.002 218 S CB -0.948 62.273 63.200 0.036 0.000 0.829 218 S HN 0.871 nan 8.310 nan 0.000 0.467 219 H N 1.384 120.440 119.070 -0.023 0.000 2.491 219 H HA 0.235 4.791 4.556 0.000 0.000 0.290 219 H C 0.814 176.132 175.328 -0.016 0.000 1.050 219 H CA 0.411 56.447 56.048 -0.021 0.000 1.309 219 H CB -0.788 28.963 29.762 -0.019 0.000 1.392 219 H HN 0.431 nan 8.280 nan 0.000 0.554 220 I N 3.320 123.588 120.570 -0.503 0.000 2.474 220 I HA 0.018 4.188 4.170 0.000 0.000 0.287 220 I C 0.651 176.677 176.117 -0.152 0.000 1.048 220 I CA -0.395 60.710 61.300 -0.324 0.000 1.383 220 I CB 0.866 38.636 38.000 -0.383 0.000 1.412 220 I HN 0.274 nan 8.210 nan 0.000 0.531 221 K N 0.000 120.347 120.400 -0.089 0.000 2.780 221 K HA 0.000 4.320 4.320 0.000 0.000 0.191 221 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 221 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543