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 1c80_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRSIYLCRHG ESELNLRGRI GGDSGLSARG KQYAYALANF IRSQGISSLK DATA SEQUENCE VWTSHMKRTI QTAEALGVPY EQWKALNEID AGVCEEMTYE EIQEHYPEEF DATA SEQUENCE ALRDQDKYRY RYPKGESYED LVQRLEPVIM ELERQENVLV ICHQAVMRCL DATA SEQUENCE LAYFLDKSSD ELPYLKCPLH TVLKLTPVAY GCRVESIYLN V 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 2 R N 3.083 123.549 120.500 -0.056 0.000 2.621 2 R HA 0.878 5.219 4.340 0.000 0.000 0.284 2 R C -1.831 174.399 176.300 -0.117 0.000 0.998 2 R CA -0.383 55.682 56.100 -0.060 0.000 0.895 2 R CB 2.115 32.380 30.300 -0.057 0.000 1.195 2 R HN 0.702 nan 8.270 nan 0.000 0.450 3 S N 3.502 119.131 115.700 -0.118 0.000 2.566 3 S HA 0.575 5.045 4.470 0.000 0.000 0.298 3 S C -0.690 173.747 174.600 -0.273 0.000 1.083 3 S CA -0.801 57.231 58.200 -0.280 0.000 0.978 3 S CB 1.417 64.327 63.200 -0.483 0.000 1.073 3 S HN 0.481 nan 8.310 nan 0.000 0.491 4 I N 3.016 123.347 120.570 -0.398 0.000 2.390 4 I HA 0.247 4.417 4.170 0.000 0.000 0.283 4 I C -1.237 174.712 176.117 -0.280 0.000 1.016 4 I CA -0.507 60.604 61.300 -0.315 0.000 1.151 4 I CB 0.425 38.137 38.000 -0.480 0.000 1.293 4 I HN 0.672 nan 8.210 nan 0.000 0.458 5 Y N 6.452 126.678 120.300 -0.123 0.000 2.600 5 Y HA 0.343 4.893 4.550 0.000 0.000 0.351 5 Y C 0.436 176.312 175.900 -0.038 0.000 1.042 5 Y CA -0.344 57.733 58.100 -0.038 0.000 1.333 5 Y CB 0.488 38.960 38.460 0.021 0.000 1.172 5 Y HN 0.328 nan 8.280 nan 0.000 0.517 6 L N 4.972 126.235 121.223 0.067 0.000 2.276 6 L HA 0.559 4.899 4.340 0.000 0.000 0.286 6 L C 0.001 176.926 176.870 0.091 0.000 1.061 6 L CA -0.628 54.251 54.840 0.066 0.000 0.807 6 L CB 0.591 42.687 42.059 0.062 0.000 1.177 6 L HN 0.739 nan 8.230 nan 0.000 0.429 7 C N 2.331 121.686 119.300 0.091 0.000 3.239 7 C HA 0.666 5.126 4.460 0.000 0.000 0.317 7 C C -0.277 174.751 174.990 0.062 0.000 1.310 7 C CA -1.224 57.852 59.018 0.097 0.000 1.371 7 C CB 2.026 29.867 27.740 0.168 0.000 1.714 7 C HN 0.965 nan 8.230 nan 0.000 0.473 8 R N 0.953 121.459 120.500 0.009 0.000 2.528 8 R HA 0.565 4.905 4.340 0.000 0.000 0.271 8 R C 0.505 176.736 176.300 -0.115 0.000 1.056 8 R CA 0.031 56.079 56.100 -0.088 0.000 1.117 8 R CB 0.552 30.745 30.300 -0.178 0.000 1.085 8 R HN 1.020 nan 8.270 nan 0.000 0.530 9 H N 0.200 119.242 119.070 -0.046 0.000 2.895 9 H HA 0.236 4.792 4.556 0.000 0.000 0.371 9 H C 0.369 175.751 175.328 0.090 0.000 1.219 9 H CA -0.140 55.905 56.048 -0.005 0.000 1.431 9 H CB 0.247 29.947 29.762 -0.103 0.000 1.414 9 H HN 0.722 nan 8.280 nan 0.000 0.617 10 G N 0.382 109.302 108.800 0.200 0.000 2.491 10 G HA2 0.034 3.994 3.960 0.000 0.000 0.242 10 G HA3 0.034 3.994 3.960 0.000 0.000 0.242 10 G C -0.410 174.634 174.900 0.241 0.000 1.266 10 G CA -0.515 44.715 45.100 0.217 0.000 0.844 10 G HN 0.922 nan 8.290 nan 0.000 0.571 11 E N 0.329 120.698 120.200 0.282 0.000 2.900 11 E HA -0.006 4.344 4.350 0.000 0.000 0.259 11 E C 0.847 177.590 176.600 0.239 0.000 0.918 11 E CA 0.386 56.911 56.400 0.208 0.000 0.960 11 E CB 0.223 30.020 29.700 0.162 0.000 0.908 11 E HN 0.506 nan 8.360 nan 0.000 0.511 12 S N 3.728 119.584 115.700 0.260 0.000 2.713 12 S HA 0.204 4.674 4.470 0.000 0.000 0.283 12 S C 0.884 175.548 174.600 0.108 0.000 1.161 12 S CA -0.894 57.406 58.200 0.166 0.000 0.999 12 S CB 1.648 64.915 63.200 0.113 0.000 1.039 12 S HN 0.595 nan 8.310 nan 0.000 0.548 13 E N 0.579 120.823 120.200 0.073 0.000 2.051 13 E HA -0.081 4.269 4.350 0.000 0.000 0.192 13 E C 1.898 178.529 176.600 0.051 0.000 0.991 13 E CA 1.159 57.593 56.400 0.056 0.000 0.799 13 E CB -0.586 29.139 29.700 0.041 0.000 0.748 13 E HN 0.669 nan 8.360 nan 0.000 0.449 14 L N 0.785 122.035 121.223 0.045 0.000 2.131 14 L HA -0.195 4.145 4.340 0.000 0.000 0.210 14 L C 2.071 178.975 176.870 0.057 0.000 1.092 14 L CA 0.965 55.827 54.840 0.038 0.000 0.759 14 L CB -0.405 41.666 42.059 0.020 0.000 0.903 14 L HN 0.161 nan 8.230 nan 0.000 0.435 15 N N -0.271 118.479 118.700 0.083 0.000 2.084 15 N HA -0.225 4.515 4.740 0.000 0.000 0.190 15 N C 1.718 177.271 175.510 0.071 0.000 1.030 15 N CA 0.839 53.944 53.050 0.092 0.000 0.849 15 N CB -0.081 38.475 38.487 0.115 0.000 1.012 15 N HN 0.110 nan 8.380 nan 0.000 0.423 16 L N 1.296 122.557 121.223 0.063 0.000 2.201 16 L HA -0.034 4.306 4.340 0.000 0.000 0.212 16 L C 1.569 178.472 176.870 0.055 0.000 1.105 16 L CA 1.511 56.382 54.840 0.051 0.000 0.775 16 L CB -0.075 42.014 42.059 0.050 0.000 0.913 16 L HN 0.059 nan 8.230 nan 0.000 0.440 17 R N -1.181 119.352 120.500 0.056 0.000 2.300 17 R HA 0.266 4.606 4.340 0.000 0.000 0.199 17 R C 1.120 177.462 176.300 0.070 0.000 0.920 17 R CA 0.620 56.751 56.100 0.053 0.000 1.046 17 R CB 0.142 30.464 30.300 0.035 0.000 0.984 17 R HN 0.482 nan 8.270 nan 0.000 0.493 18 G N 1.299 110.157 108.800 0.098 0.000 2.163 18 G HA2 -0.249 3.711 3.960 0.000 0.000 0.213 18 G HA3 -0.249 3.711 3.960 0.000 0.000 0.213 18 G C -0.125 174.806 174.900 0.051 0.000 0.991 18 G CA -0.451 44.746 45.100 0.161 0.000 0.653 18 G HN 0.232 nan 8.290 nan 0.000 0.518 19 R N 0.095 120.606 120.500 0.019 0.000 2.711 19 R HA 0.755 5.095 4.340 0.000 0.000 0.284 19 R C 0.784 177.081 176.300 -0.006 0.000 0.968 19 R CA -0.701 55.376 56.100 -0.039 0.000 0.924 19 R CB 1.646 31.916 30.300 -0.051 0.000 1.162 19 R HN 0.493 nan 8.270 nan 0.000 0.465 20 I N -1.128 119.418 120.570 -0.039 0.000 2.677 20 I HA 0.722 4.893 4.170 0.000 0.000 0.305 20 I C 0.766 176.841 176.117 -0.070 0.000 0.988 20 I CA -0.244 61.035 61.300 -0.035 0.000 1.260 20 I CB 1.128 39.093 38.000 -0.057 0.000 1.410 20 I HN 0.770 nan 8.210 nan 0.000 0.523 21 G N 2.722 111.478 108.800 -0.074 0.000 2.564 21 G HA2 0.208 4.169 3.960 0.000 0.000 0.273 21 G HA3 0.208 4.169 3.960 0.000 0.000 0.273 21 G C 0.442 175.300 174.900 -0.069 0.000 1.242 21 G CA 0.176 45.217 45.100 -0.099 0.000 0.951 21 G HN 2.583 nan 8.290 nan 0.000 0.564 22 G N -1.368 107.386 108.800 -0.076 0.000 2.782 22 G HA2 0.322 4.282 3.960 0.000 0.000 0.228 22 G HA3 0.322 4.282 3.960 0.000 0.000 0.228 22 G C -0.262 174.609 174.900 -0.048 0.000 1.372 22 G CA 0.985 46.052 45.100 -0.054 0.000 0.862 22 G HN 2.158 nan 8.290 nan 0.000 0.547 23 D N -0.264 120.117 120.400 -0.031 0.000 2.772 23 D HA 0.493 5.133 4.640 0.000 0.000 0.326 23 D C 0.826 177.119 176.300 -0.012 0.000 1.207 23 D CA 0.588 54.576 54.000 -0.019 0.000 0.777 23 D CB -0.137 40.659 40.800 -0.008 0.000 1.169 23 D HN 0.824 nan 8.370 nan 0.000 0.506 24 S N -1.044 114.646 115.700 -0.018 0.000 2.693 24 S HA 0.834 5.304 4.470 0.000 0.000 0.276 24 S C 0.879 175.476 174.600 -0.005 0.000 1.192 24 S CA -0.598 57.599 58.200 -0.005 0.000 0.994 24 S CB 1.748 64.951 63.200 0.005 0.000 1.012 24 S HN 0.189 nan 8.310 nan 0.000 0.550 25 G N -0.216 108.591 108.800 0.012 0.000 2.522 25 G HA2 0.542 4.502 3.960 0.000 0.000 0.304 25 G HA3 0.542 4.502 3.960 0.000 0.000 0.304 25 G C -0.404 174.521 174.900 0.041 0.000 1.210 25 G CA -1.318 43.794 45.100 0.019 0.000 0.960 25 G HN 0.779 nan 8.290 nan 0.000 0.497 26 L N 1.148 122.401 121.223 0.050 0.000 2.453 26 L HA 0.194 4.534 4.340 0.000 0.000 0.272 26 L C 1.345 178.259 176.870 0.074 0.000 1.182 26 L CA -0.480 54.408 54.840 0.080 0.000 0.858 26 L CB 0.662 42.756 42.059 0.058 0.000 1.120 26 L HN 0.658 nan 8.230 nan 0.000 0.474 27 S N 2.065 117.822 115.700 0.095 0.000 2.617 27 S HA 0.304 4.774 4.470 0.000 0.000 0.259 27 S C 1.194 175.846 174.600 0.087 0.000 1.301 27 S CA -0.203 58.048 58.200 0.085 0.000 0.984 27 S CB 1.370 64.625 63.200 0.092 0.000 0.954 27 S HN 0.687 nan 8.310 nan 0.000 0.572 28 A N 0.717 123.586 122.820 0.082 0.000 1.940 28 A HA -0.124 4.196 4.320 0.000 0.000 0.219 28 A C 2.311 179.959 177.584 0.106 0.000 1.176 28 A CA 1.697 53.787 52.037 0.089 0.000 0.631 28 A CB -0.842 18.204 19.000 0.077 0.000 0.814 28 A HN 0.897 nan 8.150 nan 0.000 0.446 29 R N -0.840 119.731 120.500 0.118 0.000 2.090 29 R HA -0.067 4.274 4.340 0.000 0.000 0.228 29 R C 2.280 178.690 176.300 0.183 0.000 1.110 29 R CA 1.186 57.379 56.100 0.156 0.000 0.973 29 R CB -0.536 29.866 30.300 0.171 0.000 0.869 29 R HN 0.490 nan 8.270 nan 0.000 0.440 30 G N 0.888 109.794 108.800 0.178 0.000 2.418 30 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 30 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 30 G C 1.194 176.125 174.900 0.051 0.000 1.158 30 G CA 0.695 45.897 45.100 0.171 0.000 0.771 30 G HN 0.290 nan 8.290 nan 0.000 0.545 31 K N -0.187 120.226 120.400 0.022 0.000 2.057 31 K HA -0.073 4.247 4.320 0.000 0.000 0.207 31 K C 2.702 179.227 176.600 -0.125 0.000 1.049 31 K CA 1.126 57.353 56.287 -0.100 0.000 0.931 31 K CB -0.095 32.417 32.500 0.020 0.000 0.714 31 K HN 0.122 nan 8.250 nan 0.000 0.440 32 Q N -0.226 119.624 119.800 0.083 0.000 2.124 32 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 32 Q C 1.958 177.977 176.000 0.032 0.000 0.977 32 Q CA 1.433 57.335 55.803 0.165 0.000 0.850 32 Q CB -0.309 28.510 28.738 0.135 0.000 0.901 32 Q HN 0.455 nan 8.270 nan 0.000 0.429 33 Y N 0.788 120.945 120.300 -0.237 0.000 2.242 33 Y HA -0.101 4.450 4.550 0.000 0.000 0.291 33 Y C 2.090 177.821 175.900 -0.282 0.000 1.137 33 Y CA 1.215 59.077 58.100 -0.396 0.000 1.181 33 Y CB -0.399 37.512 38.460 -0.915 0.000 0.989 33 Y HN 0.068 nan 8.280 nan 0.000 0.527 34 A N -0.246 122.303 122.820 -0.453 0.000 1.908 34 A HA -0.215 4.105 4.320 0.000 0.000 0.218 34 A C 1.911 179.192 177.584 -0.504 0.000 1.181 34 A CA 1.978 53.676 52.037 -0.564 0.000 0.627 34 A CB -1.354 17.308 19.000 -0.562 0.000 0.818 34 A HN 0.615 nan 8.150 nan 0.000 0.445 35 Y N -0.348 119.837 120.300 -0.191 0.000 2.263 35 Y HA 0.079 4.629 4.550 0.000 0.000 0.292 35 Y C 2.887 178.695 175.900 -0.153 0.000 1.130 35 Y CA 0.326 58.343 58.100 -0.139 0.000 1.179 35 Y CB -0.860 37.550 38.460 -0.084 0.000 0.998 35 Y HN 0.305 nan 8.280 nan 0.000 0.532 36 A N -0.033 122.754 122.820 -0.056 0.000 1.902 36 A HA -0.165 4.155 4.320 0.000 0.000 0.217 36 A C 2.204 179.713 177.584 -0.126 0.000 1.181 36 A CA 1.583 53.573 52.037 -0.077 0.000 0.623 36 A CB -1.077 17.872 19.000 -0.084 0.000 0.818 36 A HN 0.399 nan 8.150 nan 0.000 0.443 37 L N -0.147 120.865 121.223 -0.352 0.000 2.042 37 L HA -0.095 4.245 4.340 0.000 0.000 0.210 37 L C 2.637 179.451 176.870 -0.094 0.000 1.076 37 L CA 2.208 56.867 54.840 -0.303 0.000 0.749 37 L CB -0.792 40.876 42.059 -0.651 0.000 0.893 37 L HN 0.348 nan 8.230 nan 0.000 0.432 38 A N -0.469 122.279 122.820 -0.120 0.000 1.902 38 A HA -0.208 4.113 4.320 0.000 0.000 0.217 38 A C 2.067 179.631 177.584 -0.035 0.000 1.181 38 A CA 1.802 53.799 52.037 -0.066 0.000 0.623 38 A CB -0.756 18.228 19.000 -0.026 0.000 0.818 38 A HN 0.604 nan 8.150 nan 0.000 0.443 39 N N -0.828 117.871 118.700 -0.001 0.000 2.120 39 N HA -0.137 4.603 4.740 0.000 0.000 0.188 39 N C 1.435 176.959 175.510 0.023 0.000 1.024 39 N CA 1.561 54.617 53.050 0.010 0.000 0.852 39 N CB -0.656 37.846 38.487 0.025 0.000 1.003 39 N HN 0.559 nan 8.380 nan 0.000 0.424 40 F N 2.115 122.015 119.950 -0.082 0.000 2.102 40 F HA -0.088 4.439 4.527 0.000 0.000 0.298 40 F C 2.009 177.755 175.800 -0.090 0.000 1.105 40 F CA 0.956 58.914 58.000 -0.070 0.000 1.239 40 F CB -0.285 38.675 39.000 -0.066 0.000 0.991 40 F HN -0.148 nan 8.300 nan 0.000 0.474 41 I N 0.913 121.275 120.570 -0.347 0.000 2.151 41 I HA -0.312 3.859 4.170 0.000 0.000 0.243 41 I C 2.635 178.528 176.117 -0.373 0.000 1.080 41 I CA 1.734 62.752 61.300 -0.469 0.000 1.339 41 I CB -1.422 36.422 38.000 -0.261 0.000 1.039 41 I HN 0.252 nan 8.210 nan 0.000 0.409 42 R N 0.778 121.143 120.500 -0.225 0.000 2.081 42 R HA -0.139 4.201 4.340 0.000 0.000 0.235 42 R C 2.414 178.611 176.300 -0.172 0.000 1.131 42 R CA 1.916 57.919 56.100 -0.161 0.000 0.960 42 R CB -0.045 30.197 30.300 -0.096 0.000 0.856 42 R HN 0.245 nan 8.270 nan 0.000 0.436 43 S N 0.765 116.355 115.700 -0.183 0.000 2.419 43 S HA -0.125 4.345 4.470 0.000 0.000 0.235 43 S C 1.672 176.154 174.600 -0.196 0.000 1.019 43 S CA 0.910 59.021 58.200 -0.148 0.000 0.982 43 S CB -0.111 63.035 63.200 -0.090 0.000 0.789 43 S HN 0.374 nan 8.310 nan 0.000 0.490 44 Q N 0.305 119.901 119.800 -0.340 0.000 2.230 44 Q HA 0.057 4.397 4.340 0.000 0.000 0.202 44 Q C 1.658 177.553 176.000 -0.175 0.000 0.963 44 Q CA 0.837 56.457 55.803 -0.305 0.000 0.866 44 Q CB -0.735 27.709 28.738 -0.489 0.000 0.931 44 Q HN 0.660 nan 8.270 nan 0.000 0.452 45 G N 1.906 110.608 108.800 -0.163 0.000 2.249 45 G HA2 -0.275 3.686 3.960 0.000 0.000 0.273 45 G HA3 -0.275 3.686 3.960 0.000 0.000 0.273 45 G C 0.128 174.971 174.900 -0.095 0.000 1.036 45 G CA 0.417 45.454 45.100 -0.105 0.000 0.824 45 G HN 0.350 nan 8.290 nan 0.000 0.504 46 I N 0.348 120.837 120.570 -0.134 0.000 2.752 46 I HA 0.524 4.694 4.170 0.000 0.000 0.287 46 I C 0.845 176.918 176.117 -0.073 0.000 1.188 46 I CA -0.788 60.447 61.300 -0.109 0.000 1.427 46 I CB 0.449 38.340 38.000 -0.183 0.000 1.365 46 I HN 0.404 nan 8.210 nan 0.000 0.585 47 S N 2.753 118.427 115.700 -0.042 0.000 2.616 47 S HA 0.449 4.919 4.470 0.000 0.000 0.277 47 S C 0.344 174.933 174.600 -0.018 0.000 1.234 47 S CA -0.263 57.922 58.200 -0.025 0.000 1.028 47 S CB 0.787 63.980 63.200 -0.011 0.000 0.988 47 S HN 1.129 nan 8.310 nan 0.000 0.522 48 S N 0.554 116.251 115.700 -0.007 0.000 3.449 48 S HA -0.207 4.263 4.470 0.000 0.000 0.195 48 S C -0.206 174.402 174.600 0.013 0.000 0.539 48 S CA -0.046 58.160 58.200 0.010 0.000 1.393 48 S CB -1.715 61.499 63.200 0.024 0.000 1.019 48 S HN 0.945 nan 8.310 nan 0.000 0.333 49 L N 1.802 123.021 121.223 -0.007 0.000 2.349 49 L HA 0.508 4.848 4.340 0.000 0.000 0.275 49 L C -0.053 176.838 176.870 0.036 0.000 1.115 49 L CA 0.124 54.953 54.840 -0.019 0.000 0.820 49 L CB 0.644 42.652 42.059 -0.085 0.000 1.135 49 L HN 0.263 nan 8.230 nan 0.000 0.445 50 K N 4.940 125.372 120.400 0.054 0.000 2.265 50 K HA 0.455 4.775 4.320 0.000 0.000 0.267 50 K C -1.204 175.485 176.600 0.150 0.000 0.994 50 K CA -0.506 55.885 56.287 0.173 0.000 0.860 50 K CB 1.709 34.389 32.500 0.299 0.000 1.099 50 K HN 0.416 nan 8.250 nan 0.000 0.448 51 V N 3.720 123.801 119.914 0.278 0.000 2.394 51 V HA 0.381 4.501 4.120 0.000 0.000 0.282 51 V C -0.735 175.705 176.094 0.577 0.000 1.031 51 V CA -0.881 61.586 62.300 0.277 0.000 0.881 51 V CB 0.613 32.562 31.823 0.211 0.000 0.982 51 V HN 0.534 nan 8.190 nan 0.000 0.451 52 W N 2.993 124.351 121.300 0.097 0.000 2.632 52 W HA 0.768 5.428 4.660 0.000 0.000 0.328 52 W C 0.370 176.939 176.519 0.084 0.000 1.044 52 W CA -0.883 56.519 57.345 0.095 0.000 1.225 52 W CB 1.674 31.025 29.460 -0.181 0.000 1.396 52 W HN 0.702 nan 8.180 nan 0.000 0.499 53 T N -1.580 113.210 114.554 0.392 0.000 2.804 53 T HA 0.780 5.130 4.350 0.000 0.000 0.290 53 T C 0.168 175.055 174.700 0.311 0.000 1.099 53 T CA -0.613 61.645 62.100 0.262 0.000 1.011 53 T CB 1.450 70.422 68.868 0.174 0.000 1.291 53 T HN 0.334 nan 8.240 nan 0.000 0.523 54 S N -0.819 115.047 115.700 0.276 0.000 2.690 54 S HA 0.392 4.862 4.470 0.000 0.000 0.285 54 S C 0.591 175.352 174.600 0.267 0.000 1.135 54 S CA -0.848 57.561 58.200 0.348 0.000 1.020 54 S CB 0.203 63.665 63.200 0.437 0.000 1.159 54 S HN 0.806 nan 8.310 nan 0.000 0.534 55 H N -0.199 118.979 119.070 0.180 0.000 2.539 55 H HA 0.260 4.817 4.556 0.000 0.000 0.269 55 H C -0.033 175.357 175.328 0.104 0.000 0.980 55 H CA 0.123 56.247 56.048 0.126 0.000 1.152 55 H CB 0.111 29.922 29.762 0.081 0.000 1.407 55 H HN 0.302 nan 8.280 nan 0.000 0.564 56 M N 0.757 120.486 119.600 0.215 0.000 2.233 56 M HA 0.018 4.498 4.480 0.000 0.000 0.350 56 M C 1.344 177.700 176.300 0.092 0.000 1.176 56 M CA -0.013 55.374 55.300 0.146 0.000 1.150 56 M CB 1.324 34.051 32.600 0.212 0.000 1.530 56 M HN -0.117 nan 8.290 nan 0.000 0.459 57 K N 2.226 122.659 120.400 0.054 0.000 2.074 57 K HA -0.185 4.135 4.320 0.000 0.000 0.209 57 K C 1.927 178.531 176.600 0.007 0.000 1.048 57 K CA 1.723 58.029 56.287 0.031 0.000 0.926 57 K CB -0.280 32.233 32.500 0.022 0.000 0.713 57 K HN 0.629 nan 8.250 nan 0.000 0.444 58 R N 0.036 120.521 120.500 -0.024 0.000 2.096 58 R HA -0.105 4.235 4.340 0.000 0.000 0.235 58 R C 1.935 178.227 176.300 -0.013 0.000 1.127 58 R CA 1.897 57.962 56.100 -0.057 0.000 0.968 58 R CB -1.264 28.872 30.300 -0.274 0.000 0.861 58 R HN 0.339 nan 8.270 nan 0.000 0.440 59 T N -0.437 114.105 114.554 -0.019 0.000 2.896 59 T HA 0.065 4.415 4.350 0.000 0.000 0.263 59 T C 2.144 176.801 174.700 -0.072 0.000 1.050 59 T CA 0.739 62.830 62.100 -0.015 0.000 1.140 59 T CB -0.325 68.544 68.868 0.002 0.000 0.877 59 T HN 0.182 nan 8.240 nan 0.000 0.457 60 I N 1.674 122.215 120.570 -0.049 0.000 2.127 60 I HA -0.232 3.938 4.170 0.000 0.000 0.241 60 I C 3.094 179.104 176.117 -0.179 0.000 1.075 60 I CA 1.668 62.904 61.300 -0.107 0.000 1.334 60 I CB -0.571 37.455 38.000 0.044 0.000 1.040 60 I HN 0.283 nan 8.210 nan 0.000 0.405 61 Q N 0.087 119.836 119.800 -0.086 0.000 2.197 61 Q HA -0.198 4.142 4.340 0.000 0.000 0.207 61 Q C 2.208 178.116 176.000 -0.153 0.000 0.984 61 Q CA 2.154 57.904 55.803 -0.088 0.000 0.869 61 Q CB -0.327 28.386 28.738 -0.042 0.000 0.906 61 Q HN 0.563 nan 8.270 nan 0.000 0.426 62 T N 0.617 115.083 114.554 -0.147 0.000 2.812 62 T HA -0.077 4.273 4.350 0.000 0.000 0.264 62 T C 1.952 176.499 174.700 -0.256 0.000 1.042 62 T CA 1.079 63.071 62.100 -0.179 0.000 1.140 62 T CB -0.254 68.567 68.868 -0.079 0.000 0.870 62 T HN 0.385 nan 8.240 nan 0.000 0.445 63 A N 1.784 124.402 122.820 -0.337 0.000 1.902 63 A HA -0.150 4.170 4.320 0.000 0.000 0.217 63 A C 2.211 179.564 177.584 -0.385 0.000 1.181 63 A CA 1.556 53.309 52.037 -0.474 0.000 0.623 63 A CB -0.613 17.791 19.000 -0.994 0.000 0.818 63 A HN 0.534 nan 8.150 nan 0.000 0.443 64 E N -0.369 119.631 120.200 -0.332 0.000 2.097 64 E HA -0.225 4.125 4.350 0.000 0.000 0.196 64 E C 2.222 178.784 176.600 -0.064 0.000 1.000 64 E CA 1.090 57.429 56.400 -0.102 0.000 0.804 64 E CB -0.305 29.372 29.700 -0.040 0.000 0.740 64 E HN 0.641 nan 8.360 nan 0.000 0.454 65 A N 0.922 123.655 122.820 -0.144 0.000 2.070 65 A HA -0.137 4.183 4.320 0.000 0.000 0.220 65 A C 2.102 179.660 177.584 -0.043 0.000 1.159 65 A CA 0.853 52.818 52.037 -0.120 0.000 0.656 65 A CB -0.484 18.265 19.000 -0.418 0.000 0.800 65 A HN 0.154 nan 8.150 nan 0.000 0.453 66 L N -1.364 119.811 121.223 -0.080 0.000 2.291 66 L HA 0.038 4.378 4.340 0.000 0.000 0.214 66 L C 1.899 178.769 176.870 -0.001 0.000 1.120 66 L CA 0.670 55.480 54.840 -0.049 0.000 0.799 66 L CB -0.657 41.361 42.059 -0.069 0.000 0.925 66 L HN 0.572 nan 8.230 nan 0.000 0.446 67 G N 0.752 109.568 108.800 0.027 0.000 2.153 67 G HA2 -0.247 3.713 3.960 0.000 0.000 0.252 67 G HA3 -0.247 3.713 3.960 0.000 0.000 0.252 67 G C 0.186 175.119 174.900 0.056 0.000 0.994 67 G CA 0.361 45.489 45.100 0.047 0.000 0.698 67 G HN 0.339 nan 8.290 nan 0.000 0.521 68 V N -3.317 116.645 119.914 0.080 0.000 3.001 68 V HA 0.950 5.070 4.120 0.000 0.000 0.314 68 V C -1.831 174.372 176.094 0.182 0.000 1.099 68 V CA -2.260 60.096 62.300 0.093 0.000 0.989 68 V CB 1.946 33.806 31.823 0.061 0.000 1.040 68 V HN 0.166 nan 8.190 nan 0.000 0.434 69 P HA 0.379 nan 4.420 nan 0.000 0.272 69 P C -1.592 175.843 177.300 0.225 0.000 1.223 69 P CA 0.258 63.422 63.100 0.107 0.000 0.784 69 P CB 0.393 32.109 31.700 0.026 0.000 0.923 70 Y N -2.670 117.672 120.300 0.071 0.000 2.552 70 Y HA 0.567 5.118 4.550 0.000 0.000 0.337 70 Y C -0.789 175.176 175.900 0.107 0.000 1.094 70 Y CA -1.332 56.839 58.100 0.118 0.000 1.028 70 Y CB 1.397 39.920 38.460 0.106 0.000 1.321 70 Y HN 0.379 nan 8.280 nan 0.000 0.456 71 E N 2.418 122.759 120.200 0.235 0.000 2.191 71 E HA 0.341 4.691 4.350 0.000 0.000 0.274 71 E C -1.289 175.481 176.600 0.284 0.000 0.948 71 E CA -0.813 55.655 56.400 0.112 0.000 0.802 71 E CB 1.365 31.101 29.700 0.058 0.000 1.137 71 E HN 0.811 nan 8.360 nan 0.000 0.397 72 Q N 2.863 122.730 119.800 0.111 0.000 2.241 72 Q HA 0.290 4.630 4.340 0.000 0.000 0.254 72 Q C -1.438 174.699 176.000 0.230 0.000 0.917 72 Q CA -0.436 55.450 55.803 0.137 0.000 0.919 72 Q CB 1.279 29.833 28.738 -0.306 0.000 1.237 72 Q HN 0.413 nan 8.270 nan 0.000 0.434 73 W N 1.847 123.230 121.300 0.138 0.000 2.619 73 W HA 0.371 5.032 4.660 0.000 0.000 0.327 73 W C 0.554 177.242 176.519 0.281 0.000 1.027 73 W CA -0.703 56.742 57.345 0.166 0.000 1.233 73 W CB 1.095 30.596 29.460 0.068 0.000 1.370 73 W HN 0.595 nan 8.180 nan 0.000 0.453 74 K N 1.992 122.596 120.400 0.340 0.000 2.283 74 K HA -0.068 4.253 4.320 0.000 0.000 0.202 74 K C 1.908 178.592 176.600 0.141 0.000 1.048 74 K CA 1.226 57.575 56.287 0.102 0.000 0.948 74 K CB 0.135 32.517 32.500 -0.196 0.000 0.742 74 K HN 0.514 nan 8.250 nan 0.000 0.458 75 A N 0.945 123.895 122.820 0.217 0.000 2.067 75 A HA -0.061 4.259 4.320 0.000 0.000 0.219 75 A C 1.796 179.496 177.584 0.193 0.000 1.158 75 A CA 0.977 53.129 52.037 0.192 0.000 0.661 75 A CB -0.302 18.852 19.000 0.257 0.000 0.801 75 A HN 0.183 nan 8.150 nan 0.000 0.452 76 L N -0.018 121.363 121.223 0.263 0.000 2.591 76 L HA 0.053 4.393 4.340 0.000 0.000 0.228 76 L C -0.057 176.953 176.870 0.233 0.000 1.133 76 L CA -0.503 54.483 54.840 0.243 0.000 0.880 76 L CB -0.424 41.799 42.059 0.272 0.000 1.033 76 L HN 0.231 nan 8.230 nan 0.000 0.450 77 N N 1.182 119.962 118.700 0.134 0.000 2.441 77 N HA -0.017 4.723 4.740 0.000 0.000 0.251 77 N C 0.213 175.591 175.510 -0.220 0.000 1.242 77 N CA 0.113 53.136 53.050 -0.045 0.000 0.898 77 N CB 0.414 38.880 38.487 -0.035 0.000 1.100 77 N HN 0.009 nan 8.380 nan 0.000 0.443 78 E N 1.051 120.866 120.200 -0.641 0.000 2.418 78 E HA 0.042 4.392 4.350 0.000 0.000 0.261 78 E C 0.006 176.461 176.600 -0.241 0.000 1.070 78 E CA -0.258 55.865 56.400 -0.462 0.000 0.931 78 E CB 0.408 29.764 29.700 -0.573 0.000 0.954 78 E HN 0.484 nan 8.360 nan 0.000 0.439 79 I N 3.049 123.512 120.570 -0.180 0.000 2.826 79 I HA -0.103 4.067 4.170 0.000 0.000 0.295 79 I C -0.070 175.935 176.117 -0.187 0.000 1.213 79 I CA 0.299 61.493 61.300 -0.176 0.000 1.436 79 I CB 0.358 38.214 38.000 -0.240 0.000 1.348 79 I HN 0.503 nan 8.210 nan 0.000 0.570 80 D N 6.312 126.619 120.400 -0.156 0.000 2.371 80 D HA 0.179 4.820 4.640 0.000 0.000 0.256 80 D C 0.561 176.725 176.300 -0.228 0.000 1.193 80 D CA 0.116 54.018 54.000 -0.164 0.000 0.881 80 D CB 1.631 42.363 40.800 -0.113 0.000 1.143 80 D HN 0.622 nan 8.370 nan 0.000 0.473 81 A N 3.345 125.944 122.820 -0.367 0.000 2.251 81 A HA 0.435 4.755 4.320 0.000 0.000 0.209 81 A C 1.527 178.894 177.584 -0.362 0.000 1.187 81 A CA 0.780 52.382 52.037 -0.725 0.000 0.823 81 A CB -0.629 17.954 19.000 -0.695 0.000 0.846 81 A HN 0.855 nan 8.150 nan 0.000 0.486 82 G N -0.554 108.142 108.800 -0.173 0.000 2.660 82 G HA2 -0.379 3.581 3.960 0.000 0.000 0.321 82 G HA3 -0.379 3.581 3.960 0.000 0.000 0.321 82 G C 1.279 176.117 174.900 -0.103 0.000 1.246 82 G CA 0.910 45.955 45.100 -0.092 0.000 1.000 82 G HN 0.933 nan 8.290 nan 0.000 0.550 83 V N 0.667 120.520 119.914 -0.101 0.000 2.913 83 V HA -0.068 4.052 4.120 0.000 0.000 0.260 83 V C 2.504 178.525 176.094 -0.122 0.000 1.098 83 V CA 2.477 64.710 62.300 -0.113 0.000 1.121 83 V CB -0.517 31.207 31.823 -0.165 0.000 0.714 83 V HN 0.777 nan 8.190 nan 0.000 0.487 84 C N 0.368 119.578 119.300 -0.150 0.000 2.673 84 C HA 0.238 4.699 4.460 0.000 0.000 0.274 84 C C 0.856 175.770 174.990 -0.127 0.000 1.276 84 C CA -0.960 57.997 59.018 -0.102 0.000 1.701 84 C CB -1.354 26.352 27.740 -0.058 0.000 1.836 84 C HN 0.459 nan 8.230 nan 0.000 0.596 85 E N 1.700 121.818 120.200 -0.137 0.000 2.480 85 E HA -0.034 4.316 4.350 0.000 0.000 0.258 85 E C 0.558 177.104 176.600 -0.090 0.000 0.984 85 E CA 0.777 57.100 56.400 -0.129 0.000 0.930 85 E CB 0.092 29.727 29.700 -0.109 0.000 0.936 85 E HN 0.531 nan 8.360 nan 0.000 0.466 86 E N 0.675 120.821 120.200 -0.090 0.000 3.286 86 E HA -0.252 4.098 4.350 0.000 0.000 0.292 86 E C -0.153 176.401 176.600 -0.077 0.000 0.928 86 E CA 0.547 56.905 56.400 -0.071 0.000 0.982 86 E CB -0.811 28.857 29.700 -0.053 0.000 1.500 86 E HN 0.494 nan 8.360 nan 0.000 0.441 87 M N 0.260 119.805 119.600 -0.092 0.000 2.471 87 M HA 0.276 4.757 4.480 0.000 0.000 0.309 87 M C 0.937 177.096 176.300 -0.235 0.000 1.186 87 M CA -0.243 54.990 55.300 -0.111 0.000 1.008 87 M CB 1.204 33.780 32.600 -0.040 0.000 1.551 87 M HN 0.067 nan 8.290 nan 0.000 0.477 88 T N -2.084 112.233 114.554 -0.395 0.000 2.881 88 T HA 0.289 4.639 4.350 0.000 0.000 0.278 88 T C 0.556 174.561 174.700 -1.157 0.000 0.982 88 T CA -0.636 60.847 62.100 -1.028 0.000 0.989 88 T CB 0.361 68.638 68.868 -0.986 0.000 1.058 88 T HN 0.612 nan 8.240 nan 0.000 0.529 89 Y N -0.814 119.486 120.300 0.002 0.000 2.639 89 Y HA 0.223 4.773 4.550 0.000 0.000 0.297 89 Y C 2.081 177.874 175.900 -0.180 0.000 1.151 89 Y CA 0.059 58.127 58.100 -0.053 0.000 1.335 89 Y CB -0.939 37.517 38.460 -0.007 0.000 0.994 89 Y HN 0.519 nan 8.280 nan 0.000 0.548 90 E N 1.048 121.327 120.200 0.132 0.000 2.127 90 E HA -0.075 4.276 4.350 0.000 0.000 0.191 90 E C 1.750 178.305 176.600 -0.074 0.000 0.964 90 E CA 0.701 57.148 56.400 0.080 0.000 0.832 90 E CB -0.028 29.773 29.700 0.169 0.000 0.790 90 E HN 0.668 nan 8.360 nan 0.000 0.465 91 E N 0.793 120.940 120.200 -0.088 0.000 2.110 91 E HA -0.131 4.219 4.350 0.000 0.000 0.193 91 E C 2.169 178.839 176.600 0.115 0.000 0.988 91 E CA 0.746 57.172 56.400 0.043 0.000 0.804 91 E CB -0.065 29.681 29.700 0.076 0.000 0.745 91 E HN 0.215 nan 8.360 nan 0.000 0.458 92 I N 0.982 121.579 120.570 0.045 0.000 2.202 92 I HA -0.302 3.868 4.170 0.000 0.000 0.242 92 I C 2.410 178.561 176.117 0.057 0.000 1.091 92 I CA 1.234 62.633 61.300 0.165 0.000 1.368 92 I CB -0.286 37.803 38.000 0.148 0.000 1.058 92 I HN 0.108 nan 8.210 nan 0.000 0.410 93 Q N 0.201 119.879 119.800 -0.203 0.000 2.181 93 Q HA -0.267 4.074 4.340 0.000 0.000 0.205 93 Q C 2.098 178.014 176.000 -0.139 0.000 0.980 93 Q CA 1.643 57.286 55.803 -0.267 0.000 0.862 93 Q CB -0.118 28.365 28.738 -0.425 0.000 0.905 93 Q HN 0.538 nan 8.270 nan 0.000 0.429 94 E N -0.143 119.943 120.200 -0.190 0.000 2.042 94 E HA -0.148 4.203 4.350 0.000 0.000 0.189 94 E C 1.713 178.078 176.600 -0.392 0.000 0.974 94 E CA 0.616 56.826 56.400 -0.318 0.000 0.806 94 E CB 0.199 29.610 29.700 -0.480 0.000 0.769 94 E HN 0.489 nan 8.360 nan 0.000 0.451 95 H N -1.712 117.257 119.070 -0.169 0.000 2.525 95 H HA 0.004 4.560 4.556 0.001 0.000 0.275 95 H C 0.126 175.060 175.328 -0.656 0.000 0.984 95 H CA 0.719 56.522 56.048 -0.409 0.000 1.264 95 H CB 0.353 29.817 29.762 -0.496 0.000 1.432 95 H HN 0.203 nan 8.280 nan 0.000 0.549 96 Y N 0.950 121.326 120.300 0.128 0.000 2.470 96 Y HA 0.224 4.774 4.550 0.000 0.000 0.352 96 Y C -1.744 174.231 175.900 0.124 0.000 0.967 96 Y CA -2.393 55.786 58.100 0.132 0.000 1.121 96 Y CB 1.038 39.601 38.460 0.172 0.000 1.149 96 Y HN 0.050 nan 8.280 nan 0.000 0.641 97 P HA -0.162 nan 4.420 nan 0.000 0.217 97 P C 0.824 178.236 177.300 0.186 0.000 1.150 97 P CA 1.642 64.828 63.100 0.143 0.000 0.832 97 P CB 0.662 32.399 31.700 0.062 0.000 0.787 98 E N 0.468 120.768 120.200 0.166 0.000 2.107 98 E HA -0.140 4.211 4.350 0.000 0.000 0.191 98 E C 1.975 178.668 176.600 0.155 0.000 0.982 98 E CA 1.015 57.500 56.400 0.141 0.000 0.809 98 E CB -0.661 29.111 29.700 0.120 0.000 0.756 98 E HN 0.279 nan 8.360 nan 0.000 0.459 99 E N 0.666 120.998 120.200 0.219 0.000 2.051 99 E HA -0.132 4.218 4.350 0.000 0.000 0.192 99 E C 1.741 178.372 176.600 0.050 0.000 0.991 99 E CA 0.541 57.070 56.400 0.215 0.000 0.799 99 E CB -0.563 29.320 29.700 0.304 0.000 0.748 99 E HN 0.198 nan 8.360 nan 0.000 0.449 100 F N 0.947 120.891 119.950 -0.011 0.000 2.126 100 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 100 F C 2.109 177.841 175.800 -0.114 0.000 1.096 100 F CA 1.533 59.484 58.000 -0.081 0.000 1.255 100 F CB -0.545 38.469 39.000 0.023 0.000 0.997 100 F HN 0.034 nan 8.300 nan 0.000 0.479 101 A N 0.478 123.288 122.820 -0.017 0.000 1.898 101 A HA -0.140 4.180 4.320 0.000 0.000 0.216 101 A C 2.312 179.812 177.584 -0.141 0.000 1.181 101 A CA 1.480 53.466 52.037 -0.085 0.000 0.620 101 A CB -1.212 17.806 19.000 0.031 0.000 0.819 101 A HN 0.487 nan 8.150 nan 0.000 0.442 102 L N -0.108 121.060 121.223 -0.091 0.000 2.079 102 L HA -0.196 4.144 4.340 0.000 0.000 0.210 102 L C 2.580 179.366 176.870 -0.140 0.000 1.081 102 L CA 2.480 57.291 54.840 -0.048 0.000 0.752 102 L CB -0.722 41.380 42.059 0.071 0.000 0.896 102 L HN 0.603 nan 8.230 nan 0.000 0.433 103 R N -0.117 120.099 120.500 -0.474 0.000 2.105 103 R HA -0.197 4.143 4.340 0.000 0.000 0.239 103 R C 1.672 177.777 176.300 -0.325 0.000 1.135 103 R CA 1.907 57.592 56.100 -0.691 0.000 0.967 103 R CB -0.181 29.325 30.300 -1.323 0.000 0.861 103 R HN 0.356 nan 8.270 nan 0.000 0.442 104 D N 0.288 120.492 120.400 -0.328 0.000 2.309 104 D HA -0.133 4.507 4.640 0.000 0.000 0.212 104 D C 1.708 177.966 176.300 -0.071 0.000 0.968 104 D CA 0.756 54.640 54.000 -0.195 0.000 0.882 104 D CB 0.050 40.717 40.800 -0.222 0.000 0.918 104 D HN 0.348 nan 8.370 nan 0.000 0.503 105 Q N -0.084 119.683 119.800 -0.055 0.000 2.137 105 Q HA -0.008 4.333 4.340 0.000 0.000 0.198 105 Q C 0.302 176.322 176.000 0.034 0.000 0.960 105 Q CA 0.842 56.643 55.803 -0.003 0.000 0.847 105 Q CB 0.435 29.176 28.738 0.006 0.000 0.915 105 Q HN 0.193 nan 8.270 nan 0.000 0.448 106 D N -0.315 120.118 120.400 0.054 0.000 2.319 106 D HA 0.095 4.735 4.640 0.000 0.000 0.237 106 D C 0.216 176.598 176.300 0.136 0.000 1.353 106 D CA -0.106 53.958 54.000 0.108 0.000 0.992 106 D CB 0.793 41.664 40.800 0.117 0.000 1.368 106 D HN -0.236 nan 8.370 nan 0.000 0.564 107 K N 1.710 122.190 120.400 0.134 0.000 2.288 107 K HA -0.126 4.195 4.320 0.000 0.000 0.201 107 K C 1.438 178.184 176.600 0.244 0.000 1.048 107 K CA 0.551 56.916 56.287 0.129 0.000 0.956 107 K CB 0.143 32.650 32.500 0.012 0.000 0.746 107 K HN 0.506 nan 8.250 nan 0.000 0.461 108 Y N 1.828 122.186 120.300 0.097 0.000 2.243 108 Y HA -0.065 4.485 4.550 0.000 0.000 0.293 108 Y C 1.855 177.851 175.900 0.161 0.000 1.124 108 Y CA 1.414 59.582 58.100 0.114 0.000 1.159 108 Y CB 0.195 38.671 38.460 0.027 0.000 1.008 108 Y HN -0.120 nan 8.280 nan 0.000 0.527 109 R N -1.126 119.459 120.500 0.143 0.000 2.300 109 R HA -0.020 4.321 4.340 0.000 0.000 0.199 109 R C -0.357 175.931 176.300 -0.020 0.000 0.920 109 R CA -0.185 55.927 56.100 0.021 0.000 1.046 109 R CB -0.226 30.140 30.300 0.110 0.000 0.984 109 R HN 0.231 nan 8.270 nan 0.000 0.493 110 Y N 2.542 122.798 120.300 -0.073 0.000 2.620 110 Y HA -0.002 4.548 4.550 0.000 0.000 0.330 110 Y C 0.032 175.785 175.900 -0.245 0.000 1.186 110 Y CA -0.144 57.861 58.100 -0.158 0.000 1.467 110 Y CB 0.250 38.593 38.460 -0.195 0.000 1.262 110 Y HN -0.162 nan 8.280 nan 0.000 0.550 111 R N 6.001 125.797 120.500 -1.173 0.000 2.480 111 R HA 0.309 4.649 4.340 0.000 0.000 0.306 111 R C -1.510 174.079 176.300 -1.186 0.000 0.958 111 R CA -0.703 54.855 56.100 -0.904 0.000 0.861 111 R CB 0.721 30.762 30.300 -0.432 0.000 1.171 111 R HN 0.729 nan 8.270 nan 0.000 0.445 112 Y N 3.894 123.839 120.300 -0.591 0.000 2.457 112 Y HA 0.141 4.691 4.550 0.000 0.000 0.341 112 Y C -1.681 174.066 175.900 -0.254 0.000 1.240 112 Y CA -1.476 56.431 58.100 -0.322 0.000 1.437 112 Y CB 0.232 38.607 38.460 -0.141 0.000 1.328 112 Y HN 0.483 nan 8.280 nan 0.000 0.588 113 P HA 0.011 nan 4.420 nan 0.000 0.267 113 P C -0.458 176.809 177.300 -0.054 0.000 1.209 113 P CA 0.159 63.211 63.100 -0.080 0.000 0.763 113 P CB 0.482 32.118 31.700 -0.107 0.000 0.816 114 K N 0.298 120.667 120.400 -0.052 0.000 3.274 114 K HA -0.139 4.181 4.320 0.000 0.000 0.300 114 K C 0.681 177.254 176.600 -0.044 0.000 1.230 114 K CA 1.323 57.584 56.287 -0.044 0.000 0.884 114 K CB -2.243 30.234 32.500 -0.039 0.000 1.242 114 K HN 0.750 nan 8.250 nan 0.000 0.467 115 G N 0.295 109.075 108.800 -0.034 0.000 3.247 115 G HA2 0.623 4.583 3.960 0.000 0.000 0.226 115 G HA3 0.623 4.583 3.960 0.000 0.000 0.226 115 G C -0.648 174.232 174.900 -0.034 0.000 1.220 115 G CA -0.121 44.966 45.100 -0.021 0.000 0.875 115 G HN 0.179 nan 8.290 nan 0.000 0.606 116 E N -1.513 118.681 120.200 -0.009 0.000 2.404 116 E HA 0.698 5.048 4.350 0.000 0.000 0.264 116 E C -0.534 176.025 176.600 -0.068 0.000 0.946 116 E CA -0.680 55.684 56.400 -0.059 0.000 0.806 116 E CB 1.845 31.501 29.700 -0.074 0.000 1.334 116 E HN 0.614 nan 8.360 nan 0.000 0.429 117 S N -1.126 114.490 115.700 -0.139 0.000 2.806 117 S HA 0.278 4.748 4.470 0.000 0.000 0.315 117 S C 0.300 174.777 174.600 -0.205 0.000 1.127 117 S CA -0.673 57.418 58.200 -0.181 0.000 0.918 117 S CB 0.299 63.369 63.200 -0.217 0.000 1.240 117 S HN 0.573 nan 8.310 nan 0.000 0.552 118 Y N 0.499 120.644 120.300 -0.259 0.000 2.293 118 Y HA 0.058 4.608 4.550 0.000 0.000 0.291 118 Y C 2.667 178.286 175.900 -0.469 0.000 1.137 118 Y CA 1.730 59.648 58.100 -0.302 0.000 1.202 118 Y CB -0.279 37.998 38.460 -0.304 0.000 0.990 118 Y HN 0.895 nan 8.280 nan 0.000 0.537 119 E N 0.086 119.940 120.200 -0.576 0.000 2.051 119 E HA -0.214 4.136 4.350 0.000 0.000 0.192 119 E C 1.539 178.061 176.600 -0.129 0.000 0.991 119 E CA 1.576 57.723 56.400 -0.422 0.000 0.799 119 E CB 0.022 29.521 29.700 -0.335 0.000 0.748 119 E HN 0.370 nan 8.360 nan 0.000 0.449 120 D N 0.422 120.746 120.400 -0.127 0.000 2.123 120 D HA -0.179 4.461 4.640 0.000 0.000 0.196 120 D C 1.961 178.236 176.300 -0.043 0.000 0.992 120 D CA 0.673 54.630 54.000 -0.072 0.000 0.833 120 D CB -0.348 40.401 40.800 -0.084 0.000 0.954 120 D HN 0.171 nan 8.370 nan 0.000 0.455 121 L N 0.636 121.828 121.223 -0.051 0.000 2.083 121 L HA -0.139 4.201 4.340 0.000 0.000 0.209 121 L C 2.172 179.063 176.870 0.036 0.000 1.083 121 L CA 1.239 56.071 54.840 -0.013 0.000 0.752 121 L CB -0.417 41.624 42.059 -0.030 0.000 0.899 121 L HN -0.120 nan 8.230 nan 0.000 0.433 122 V N -0.290 119.660 119.914 0.061 0.000 2.287 122 V HA -0.356 3.764 4.120 0.000 0.000 0.248 122 V C 2.629 178.755 176.094 0.053 0.000 1.053 122 V CA 2.004 64.358 62.300 0.091 0.000 1.027 122 V CB -0.793 31.126 31.823 0.159 0.000 0.646 122 V HN 0.630 nan 8.190 nan 0.000 0.447 123 Q N 0.774 120.599 119.800 0.041 0.000 2.096 123 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 123 Q C 2.265 178.280 176.000 0.025 0.000 0.982 123 Q CA 2.317 58.137 55.803 0.029 0.000 0.850 123 Q CB -0.488 28.261 28.738 0.019 0.000 0.901 123 Q HN 0.575 nan 8.270 nan 0.000 0.422 124 R N -0.642 119.872 120.500 0.023 0.000 2.120 124 R HA -0.035 4.305 4.340 0.000 0.000 0.234 124 R C 1.690 178.023 176.300 0.055 0.000 1.123 124 R CA 1.303 57.422 56.100 0.032 0.000 0.975 124 R CB -0.173 30.139 30.300 0.020 0.000 0.866 124 R HN 0.402 nan 8.270 nan 0.000 0.446 125 L N 0.475 121.726 121.223 0.048 0.000 2.591 125 L HA 0.054 4.394 4.340 0.000 0.000 0.228 125 L C 2.162 179.039 176.870 0.012 0.000 1.133 125 L CA 0.261 55.129 54.840 0.047 0.000 0.880 125 L CB -0.279 41.803 42.059 0.038 0.000 1.033 125 L HN 0.363 nan 8.230 nan 0.000 0.450 126 E N 1.791 121.995 120.200 0.008 0.000 2.065 126 E HA -0.233 4.117 4.350 0.000 0.000 0.201 126 E C -0.613 175.992 176.600 0.008 0.000 1.016 126 E CA 1.794 58.183 56.400 -0.019 0.000 0.818 126 E CB -0.586 29.116 29.700 0.003 0.000 0.749 126 E HN 0.307 nan 8.360 nan 0.000 0.453 127 P HA -0.084 nan 4.420 nan 0.000 0.223 127 P C 1.515 178.945 177.300 0.215 0.000 1.151 127 P CA 0.900 64.082 63.100 0.136 0.000 0.787 127 P CB 0.089 31.881 31.700 0.154 0.000 0.788 128 V N 0.339 120.359 119.914 0.177 0.000 2.379 128 V HA -0.177 3.944 4.120 0.000 0.000 0.245 128 V C 2.737 178.889 176.094 0.097 0.000 1.044 128 V CA 1.301 63.674 62.300 0.120 0.000 1.036 128 V CB -1.026 30.830 31.823 0.054 0.000 0.664 128 V HN -0.018 nan 8.190 nan 0.000 0.453 129 I N -0.534 120.013 120.570 -0.039 0.000 2.226 129 I HA -0.303 3.867 4.170 0.000 0.000 0.245 129 I C 2.567 178.634 176.117 -0.083 0.000 1.100 129 I CA 1.847 63.015 61.300 -0.221 0.000 1.374 129 I CB -0.212 37.422 38.000 -0.610 0.000 1.057 129 I HN 0.291 nan 8.210 nan 0.000 0.413 130 M N -0.252 119.345 119.600 -0.006 0.000 2.067 130 M HA -0.247 4.233 4.480 0.000 0.000 0.260 130 M C 2.308 178.714 176.300 0.177 0.000 1.069 130 M CA 1.839 57.185 55.300 0.077 0.000 1.117 130 M CB -0.471 32.178 32.600 0.081 0.000 1.334 130 M HN 0.064 nan 8.290 nan 0.000 0.407 131 E N 0.729 121.088 120.200 0.265 0.000 2.077 131 E HA -0.178 4.172 4.350 0.000 0.000 0.193 131 E C 1.738 178.607 176.600 0.450 0.000 0.989 131 E CA 1.044 57.679 56.400 0.393 0.000 0.800 131 E CB -0.255 29.768 29.700 0.537 0.000 0.746 131 E HN 0.234 nan 8.360 nan 0.000 0.452 132 L N 0.786 122.247 121.223 0.397 0.000 2.083 132 L HA -0.149 4.191 4.340 0.000 0.000 0.209 132 L C 2.119 179.092 176.870 0.172 0.000 1.083 132 L CA 1.925 56.847 54.840 0.137 0.000 0.752 132 L CB -0.602 41.520 42.059 0.105 0.000 0.899 132 L HN 0.145 nan 8.230 nan 0.000 0.433 133 E N 0.415 120.765 120.200 0.250 0.000 2.017 133 E HA -0.223 4.127 4.350 0.000 0.000 0.193 133 E C 2.063 178.764 176.600 0.169 0.000 0.997 133 E CA 1.569 58.127 56.400 0.263 0.000 0.804 133 E CB -0.199 29.655 29.700 0.256 0.000 0.757 133 E HN 0.570 nan 8.360 nan 0.000 0.448 134 R N 0.241 120.841 120.500 0.166 0.000 2.328 134 R HA 0.093 4.433 4.340 0.000 0.000 0.206 134 R C 0.703 177.085 176.300 0.138 0.000 0.990 134 R CA 0.107 56.290 56.100 0.138 0.000 1.085 134 R CB -0.052 30.330 30.300 0.136 0.000 0.998 134 R HN 0.121 nan 8.270 nan 0.000 0.484 135 Q N 0.561 120.442 119.800 0.136 0.000 2.166 135 Q HA 0.202 4.542 4.340 0.000 0.000 0.226 135 Q C 0.024 176.053 176.000 0.047 0.000 0.989 135 Q CA -0.415 55.461 55.803 0.123 0.000 0.966 135 Q CB 1.457 30.279 28.738 0.140 0.000 1.173 135 Q HN 0.092 nan 8.270 nan 0.000 0.509 136 E N 0.529 120.751 120.200 0.037 0.000 3.497 136 E HA 0.176 4.526 4.350 0.000 0.000 0.384 136 E C -0.358 176.228 176.600 -0.024 0.000 0.451 136 E CA -0.285 56.120 56.400 0.009 0.000 2.217 136 E CB -0.342 29.374 29.700 0.027 0.000 2.185 136 E HN 0.520 nan 8.360 nan 0.000 0.461 137 N N 0.519 119.218 118.700 -0.002 0.000 2.431 137 N HA 0.188 4.928 4.740 0.000 0.000 0.265 137 N C -1.054 174.439 175.510 -0.028 0.000 1.184 137 N CA -0.069 52.992 53.050 0.017 0.000 0.943 137 N CB 0.732 39.244 38.487 0.042 0.000 1.080 137 N HN -0.054 nan 8.380 nan 0.000 0.477 138 V N 2.946 122.819 119.914 -0.068 0.000 2.638 138 V HA 0.347 4.467 4.120 0.000 0.000 0.306 138 V C -0.664 175.343 176.094 -0.146 0.000 1.052 138 V CA -0.896 61.265 62.300 -0.232 0.000 0.885 138 V CB 1.762 33.241 31.823 -0.573 0.000 0.999 138 V HN 0.397 nan 8.190 nan 0.000 0.424 139 L N 6.179 127.305 121.223 -0.161 0.000 2.296 139 L HA 0.800 5.140 4.340 0.000 0.000 0.286 139 L C -0.649 176.151 176.870 -0.116 0.000 1.023 139 L CA 0.009 54.810 54.840 -0.064 0.000 0.812 139 L CB 1.709 43.727 42.059 -0.067 0.000 1.223 139 L HN 0.461 nan 8.230 nan 0.000 0.421 140 V N 6.993 126.869 119.914 -0.063 0.000 2.376 140 V HA 0.410 4.530 4.120 0.000 0.000 0.287 140 V C 0.093 176.212 176.094 0.040 0.000 1.015 140 V CA -0.417 61.867 62.300 -0.027 0.000 0.834 140 V CB 1.210 32.992 31.823 -0.068 0.000 1.001 140 V HN 0.623 nan 8.190 nan 0.000 0.428 141 I N 5.706 126.311 120.570 0.058 0.000 2.281 141 I HA 0.360 4.530 4.170 0.000 0.000 0.293 141 I C 0.714 176.849 176.117 0.030 0.000 1.085 141 I CA -0.071 61.255 61.300 0.043 0.000 1.257 141 I CB 0.320 38.329 38.000 0.014 0.000 1.430 141 I HN 0.861 nan 8.210 nan 0.000 0.489 142 C N 4.302 123.609 119.300 0.012 0.000 4.146 142 C HA 0.644 5.104 4.460 0.000 0.000 0.278 142 C C 0.265 175.125 174.990 -0.218 0.000 3.879 142 C CA -0.619 58.380 59.018 -0.031 0.000 1.763 142 C CB 1.491 29.315 27.740 0.139 0.000 4.540 142 C HN 0.606 nan 8.230 nan 0.000 0.520 143 H N -0.628 118.553 119.070 0.185 0.000 2.864 143 H HA 0.348 4.904 4.556 0.000 0.000 0.354 143 H C 0.405 175.818 175.328 0.142 0.000 1.208 143 H CA -0.212 55.962 56.048 0.209 0.000 1.191 143 H CB 1.463 31.320 29.762 0.158 0.000 1.889 143 H HN 0.740 nan 8.280 nan 0.000 0.574 144 Q N 0.753 120.711 119.800 0.262 0.000 1.975 144 Q HA -0.161 4.179 4.340 0.000 0.000 0.205 144 Q C 2.050 178.170 176.000 0.199 0.000 0.990 144 Q CA 2.171 58.081 55.803 0.179 0.000 0.845 144 Q CB -0.175 28.654 28.738 0.150 0.000 0.913 144 Q HN 0.740 nan 8.270 nan 0.000 0.420 145 A N -0.253 122.680 122.820 0.189 0.000 1.902 145 A HA -0.153 4.167 4.320 0.000 0.000 0.217 145 A C 2.238 179.974 177.584 0.253 0.000 1.181 145 A CA 1.657 53.836 52.037 0.235 0.000 0.623 145 A CB -0.844 18.107 19.000 -0.081 0.000 0.818 145 A HN 0.340 nan 8.150 nan 0.000 0.443 146 V N -0.354 119.673 119.914 0.189 0.000 2.287 146 V HA -0.330 3.790 4.120 0.000 0.000 0.248 146 V C 2.593 178.796 176.094 0.182 0.000 1.053 146 V CA 2.380 64.790 62.300 0.183 0.000 1.027 146 V CB -0.681 31.268 31.823 0.211 0.000 0.646 146 V HN 0.705 nan 8.190 nan 0.000 0.447 147 M N -0.690 119.018 119.600 0.180 0.000 2.213 147 M HA -0.175 4.305 4.480 0.000 0.000 0.263 147 M C 2.428 178.819 176.300 0.151 0.000 1.062 147 M CA 1.712 57.102 55.300 0.151 0.000 1.105 147 M CB -0.136 32.538 32.600 0.124 0.000 1.385 147 M HN 0.198 nan 8.290 nan 0.000 0.417 148 R N -0.851 119.751 120.500 0.170 0.000 2.066 148 R HA -0.130 4.210 4.340 0.000 0.000 0.232 148 R C 2.274 178.661 176.300 0.145 0.000 1.131 148 R CA 1.809 57.998 56.100 0.148 0.000 0.955 148 R CB -0.765 29.633 30.300 0.163 0.000 0.851 148 R HN 0.475 nan 8.270 nan 0.000 0.432 149 C N 0.895 120.308 119.300 0.189 0.000 2.413 149 C HA -0.080 4.380 4.460 0.000 0.000 0.276 149 C C 2.657 177.721 174.990 0.123 0.000 1.236 149 C CA 0.578 59.697 59.018 0.169 0.000 1.735 149 C CB -0.996 26.860 27.740 0.193 0.000 2.031 149 C HN 0.430 nan 8.230 nan 0.000 0.474 150 L N 0.062 121.360 121.223 0.124 0.000 2.017 150 L HA -0.168 4.172 4.340 0.000 0.000 0.208 150 L C 2.609 179.591 176.870 0.186 0.000 1.073 150 L CA 1.129 56.039 54.840 0.118 0.000 0.745 150 L CB -0.814 41.352 42.059 0.179 0.000 0.894 150 L HN 0.296 nan 8.230 nan 0.000 0.432 151 L N 0.313 121.656 121.223 0.201 0.000 2.012 151 L HA -0.171 4.169 4.340 0.000 0.000 0.210 151 L C 2.664 179.623 176.870 0.149 0.000 1.073 151 L CA 2.063 57.026 54.840 0.206 0.000 0.748 151 L CB -0.780 41.363 42.059 0.139 0.000 0.891 151 L HN 0.171 nan 8.230 nan 0.000 0.431 152 A N -1.664 121.217 122.820 0.101 0.000 1.978 152 A HA -0.300 4.020 4.320 0.000 0.000 0.220 152 A C 2.288 179.886 177.584 0.023 0.000 1.170 152 A CA 1.849 53.920 52.037 0.056 0.000 0.636 152 A CB -1.139 17.890 19.000 0.047 0.000 0.810 152 A HN 0.643 nan 8.150 nan 0.000 0.448 153 Y N -0.582 119.644 120.300 -0.123 0.000 2.145 153 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 153 Y C 1.806 177.545 175.900 -0.267 0.000 1.145 153 Y CA 1.967 59.910 58.100 -0.261 0.000 1.148 153 Y CB -0.398 37.779 38.460 -0.471 0.000 0.981 153 Y HN 0.267 nan 8.280 nan 0.000 0.507 154 F N -0.306 119.647 119.950 0.005 0.000 2.325 154 F HA -0.030 4.497 4.527 0.000 0.000 0.299 154 F C 1.685 177.420 175.800 -0.108 0.000 1.090 154 F CA 0.896 58.844 58.000 -0.086 0.000 1.392 154 F CB -0.398 38.616 39.000 0.023 0.000 1.053 154 F HN 0.024 nan 8.300 nan 0.000 0.521 155 L N -0.542 120.729 121.223 0.080 0.000 2.628 155 L HA 0.114 4.454 4.340 0.000 0.000 0.229 155 L C -0.062 176.798 176.870 -0.017 0.000 1.137 155 L CA -0.024 54.840 54.840 0.039 0.000 0.909 155 L CB -0.628 41.464 42.059 0.055 0.000 1.137 155 L HN 0.022 nan 8.230 nan 0.000 0.470 156 D N 1.923 122.273 120.400 -0.083 0.000 2.740 156 D HA -0.170 4.470 4.640 0.000 0.000 0.231 156 D C 0.018 176.285 176.300 -0.055 0.000 1.194 156 D CA 0.785 54.724 54.000 -0.102 0.000 0.673 156 D CB -0.003 40.737 40.800 -0.099 0.000 0.995 156 D HN 0.020 nan 8.370 nan 0.000 0.411 157 K N 0.561 120.937 120.400 -0.040 0.000 2.098 157 K HA 0.471 4.792 4.320 0.000 0.000 0.258 157 K C 0.279 176.850 176.600 -0.049 0.000 0.973 157 K CA -0.662 55.607 56.287 -0.030 0.000 0.898 157 K CB 1.755 34.249 32.500 -0.009 0.000 1.057 157 K HN 0.151 nan 8.250 nan 0.000 0.447 158 S N 0.229 115.893 115.700 -0.060 0.000 2.603 158 S HA 0.013 4.483 4.470 0.000 0.000 0.268 158 S C 1.403 175.915 174.600 -0.147 0.000 1.317 158 S CA -0.031 58.111 58.200 -0.097 0.000 1.012 158 S CB 0.524 63.670 63.200 -0.090 0.000 0.926 158 S HN 0.598 nan 8.310 nan 0.000 0.539 159 S N 2.162 117.698 115.700 -0.273 0.000 2.440 159 S HA -0.169 4.301 4.470 0.000 0.000 0.238 159 S C 1.315 175.696 174.600 -0.366 0.000 1.010 159 S CA 1.678 59.553 58.200 -0.542 0.000 0.972 159 S CB -0.662 61.827 63.200 -1.186 0.000 0.774 159 S HN 0.845 nan 8.310 nan 0.000 0.501 160 D N 2.478 122.752 120.400 -0.210 0.000 2.097 160 D HA -0.160 4.480 4.640 0.000 0.000 0.195 160 D C 2.229 178.545 176.300 0.026 0.000 0.989 160 D CA 1.606 55.560 54.000 -0.075 0.000 0.827 160 D CB -0.127 40.635 40.800 -0.064 0.000 0.966 160 D HN 0.830 nan 8.370 nan 0.000 0.456 161 E N -0.105 120.100 120.200 0.007 0.000 2.474 161 E HA -0.044 4.306 4.350 0.000 0.000 0.194 161 E C 2.017 178.661 176.600 0.073 0.000 1.041 161 E CA -0.147 56.301 56.400 0.080 0.000 0.874 161 E CB -0.114 29.600 29.700 0.023 0.000 0.914 161 E HN 0.249 nan 8.360 nan 0.000 0.498 162 L N 2.719 123.927 121.223 -0.024 0.000 1.990 162 L HA -0.108 4.232 4.340 0.000 0.000 0.213 162 L C -0.823 175.918 176.870 -0.215 0.000 1.072 162 L CA 2.153 56.938 54.840 -0.091 0.000 0.755 162 L CB -1.153 40.848 42.059 -0.097 0.000 0.889 162 L HN 0.030 nan 8.230 nan 0.000 0.432 163 P HA -0.119 nan 4.420 nan 0.000 0.231 163 P C 0.333 177.332 177.300 -0.502 0.000 1.158 163 P CA 1.385 64.109 63.100 -0.626 0.000 0.763 163 P CB -0.137 31.154 31.700 -0.681 0.000 0.805 164 Y N -1.832 118.430 120.300 -0.063 0.000 2.467 164 Y HA 0.219 4.770 4.550 0.000 0.000 0.250 164 Y C 1.072 176.966 175.900 -0.009 0.000 1.155 164 Y CA -0.528 57.561 58.100 -0.019 0.000 1.249 164 Y CB -0.319 38.127 38.460 -0.024 0.000 1.146 164 Y HN -0.175 nan 8.280 nan 0.000 0.524 165 L N 1.595 122.866 121.223 0.080 0.000 2.456 165 L HA 0.043 4.383 4.340 0.000 0.000 0.272 165 L C 0.424 177.328 176.870 0.057 0.000 1.189 165 L CA 0.022 54.901 54.840 0.064 0.000 0.846 165 L CB 0.466 42.554 42.059 0.049 0.000 1.111 165 L HN 0.050 nan 8.230 nan 0.000 0.475 166 K N 2.596 123.024 120.400 0.046 0.000 2.336 166 K HA 0.152 4.472 4.320 0.000 0.000 0.290 166 K C -0.721 175.894 176.600 0.025 0.000 1.067 166 K CA -0.094 56.210 56.287 0.028 0.000 0.962 166 K CB 0.229 32.734 32.500 0.009 0.000 1.008 166 K HN 0.578 nan 8.250 nan 0.000 0.467 167 C N 5.509 124.825 119.300 0.027 0.000 3.401 167 C HA 0.235 4.695 4.460 0.000 0.000 0.204 167 C C -1.834 173.155 174.990 -0.002 0.000 1.522 167 C CA -1.490 57.543 59.018 0.026 0.000 1.409 167 C CB -0.382 27.392 27.740 0.058 0.000 1.967 167 C HN 0.695 nan 8.230 nan 0.000 0.496 168 P HA 0.254 nan 4.420 nan 0.000 0.274 168 P C -0.184 177.062 177.300 -0.089 0.000 1.246 168 P CA -0.015 63.046 63.100 -0.064 0.000 0.795 168 P CB 1.150 32.794 31.700 -0.093 0.000 1.006 169 L N 0.606 121.743 121.223 -0.144 0.000 2.476 169 L HA 0.104 4.444 4.340 0.000 0.000 0.255 169 L C 1.301 178.061 176.870 -0.184 0.000 1.218 169 L CA -0.198 54.506 54.840 -0.227 0.000 0.819 169 L CB -0.733 41.113 42.059 -0.354 0.000 1.119 169 L HN 0.650 nan 8.230 nan 0.000 0.485 170 H N -1.369 117.337 119.070 -0.606 0.000 2.690 170 H HA -0.155 4.402 4.556 0.000 0.000 0.309 170 H C -0.648 174.530 175.328 -0.251 0.000 1.138 170 H CA 0.242 55.754 56.048 -0.895 0.000 1.142 170 H CB -1.543 27.899 29.762 -0.535 0.000 1.410 170 H HN 0.545 nan 8.280 nan 0.000 0.409 171 T N 0.783 115.326 114.554 -0.017 0.000 2.881 171 T HA 0.394 4.745 4.350 0.000 0.000 0.291 171 T C -0.273 174.471 174.700 0.073 0.000 0.990 171 T CA -0.559 61.604 62.100 0.104 0.000 0.976 171 T CB 2.548 71.469 68.868 0.089 0.000 0.970 171 T HN 0.166 nan 8.240 nan 0.000 0.438 172 V N 6.071 126.022 119.914 0.062 0.000 2.394 172 V HA 0.591 4.711 4.120 0.000 0.000 0.282 172 V C -0.839 175.281 176.094 0.043 0.000 1.031 172 V CA -0.858 61.485 62.300 0.071 0.000 0.881 172 V CB 0.521 32.388 31.823 0.073 0.000 0.982 172 V HN 0.786 nan 8.190 nan 0.000 0.451 173 L N 6.930 128.184 121.223 0.052 0.000 2.262 173 L HA 0.529 4.870 4.340 0.000 0.000 0.288 173 L C 0.206 177.050 176.870 -0.044 0.000 1.035 173 L CA -0.413 54.434 54.840 0.011 0.000 0.820 173 L CB 1.155 43.222 42.059 0.013 0.000 1.204 173 L HN 0.615 nan 8.230 nan 0.000 0.424 174 K N 5.249 125.590 120.400 -0.099 0.000 2.310 174 K HA 0.403 4.723 4.320 0.000 0.000 0.290 174 K C -0.919 175.510 176.600 -0.284 0.000 1.077 174 K CA -0.373 55.716 56.287 -0.331 0.000 0.922 174 K CB 0.433 32.778 32.500 -0.258 0.000 1.057 174 K HN 0.580 nan 8.250 nan 0.000 0.479 175 L N 4.778 125.795 121.223 -0.343 0.000 2.262 175 L HA 0.272 4.612 4.340 0.000 0.000 0.288 175 L C -0.398 176.279 176.870 -0.322 0.000 1.035 175 L CA -0.614 54.058 54.840 -0.280 0.000 0.820 175 L CB 1.632 43.517 42.059 -0.290 0.000 1.204 175 L HN 0.616 nan 8.230 nan 0.000 0.424 176 T N 4.321 118.733 114.554 -0.237 0.000 2.947 176 T HA 0.281 4.632 4.350 0.000 0.000 0.337 176 T C -2.420 172.162 174.700 -0.196 0.000 1.139 176 T CA -1.295 60.678 62.100 -0.213 0.000 0.992 176 T CB 0.954 69.726 68.868 -0.159 0.000 1.043 176 T HN 0.327 nan 8.240 nan 0.000 0.498 177 P HA 0.222 nan 4.420 nan 0.000 0.267 177 P C -0.658 176.522 177.300 -0.201 0.000 1.205 177 P CA -0.188 62.802 63.100 -0.182 0.000 0.765 177 P CB 0.738 32.355 31.700 -0.138 0.000 0.828 178 V N -0.983 118.750 119.914 -0.302 0.000 2.777 178 V HA 0.605 4.725 4.120 0.000 0.000 0.306 178 V C 1.243 177.052 176.094 -0.476 0.000 1.112 178 V CA -0.349 61.732 62.300 -0.365 0.000 0.917 178 V CB 0.833 32.397 31.823 -0.431 0.000 1.018 178 V HN 0.637 nan 8.190 nan 0.000 0.426 179 A N 3.900 126.570 122.820 -0.251 0.000 1.573 179 A HA -0.341 3.979 4.320 0.000 0.000 0.333 179 A C 1.502 179.025 177.584 -0.101 0.000 3.943 179 A CA 3.314 55.271 52.037 -0.133 0.000 0.926 179 A CB -2.169 16.814 19.000 -0.029 0.000 0.750 179 A HN 2.276 nan 8.150 nan 0.000 0.547 180 Y N -1.512 118.783 120.300 -0.010 0.000 2.553 180 Y HA 0.417 4.967 4.550 0.000 0.000 0.303 180 Y C 1.420 177.311 175.900 -0.015 0.000 1.194 180 Y CA 0.317 58.410 58.100 -0.012 0.000 1.305 180 Y CB -0.848 37.605 38.460 -0.012 0.000 1.045 180 Y HN 1.141 nan 8.280 nan 0.000 0.514 181 G N -1.241 107.464 108.800 -0.158 0.000 1.695 181 G HA2 -0.041 3.919 3.960 0.000 0.000 0.089 181 G HA3 -0.041 3.919 3.960 0.000 0.000 0.089 181 G C -1.050 173.756 174.900 -0.157 0.000 1.061 181 G CA -0.368 44.682 45.100 -0.084 0.000 1.207 181 G HN 0.508 nan 8.290 nan 0.000 0.389 182 C N 0.984 120.212 119.300 -0.120 0.000 3.090 182 C HA 0.782 5.242 4.460 0.000 0.000 0.347 182 C C -0.128 174.830 174.990 -0.054 0.000 1.147 182 C CA -0.476 58.473 59.018 -0.116 0.000 1.305 182 C CB 1.356 29.079 27.740 -0.029 0.000 1.692 182 C HN 0.926 nan 8.230 nan 0.000 0.506 183 R N 3.465 123.916 120.500 -0.082 0.000 2.474 183 R HA 0.850 5.191 4.340 0.000 0.000 0.295 183 R C -1.203 175.074 176.300 -0.038 0.000 0.980 183 R CA -0.276 55.819 56.100 -0.009 0.000 0.934 183 R CB 1.475 31.773 30.300 -0.005 0.000 1.101 183 R HN 0.651 nan 8.270 nan 0.000 0.469 184 V N 2.448 122.356 119.914 -0.010 0.000 2.815 184 V HA 0.418 4.539 4.120 0.000 0.000 0.314 184 V C -0.584 175.499 176.094 -0.018 0.000 1.064 184 V CA -0.731 61.553 62.300 -0.026 0.000 0.952 184 V CB 1.796 33.617 31.823 -0.003 0.000 1.020 184 V HN 0.837 nan 8.190 nan 0.000 0.439 185 E N 1.473 121.656 120.200 -0.028 0.000 2.409 185 E HA 0.341 4.691 4.350 0.000 0.000 0.259 185 E C -1.236 175.365 176.600 0.002 0.000 0.932 185 E CA -0.297 56.100 56.400 -0.005 0.000 0.809 185 E CB 1.454 31.154 29.700 0.001 0.000 1.341 185 E HN 0.688 nan 8.360 nan 0.000 0.405 186 S N 4.957 120.662 115.700 0.008 0.000 2.455 186 S HA 0.286 4.756 4.470 0.000 0.000 0.278 186 S C 0.113 174.720 174.600 0.013 0.000 1.216 186 S CA -0.349 57.857 58.200 0.010 0.000 1.055 186 S CB 0.176 63.380 63.200 0.008 0.000 0.939 186 S HN 0.404 nan 8.310 nan 0.000 0.494 187 I N 4.400 124.962 120.570 -0.014 0.000 2.359 187 I HA 0.212 4.382 4.170 0.000 0.000 0.284 187 I C -0.461 175.651 176.117 -0.008 0.000 1.018 187 I CA -0.748 60.506 61.300 -0.076 0.000 1.173 187 I CB 0.319 38.121 38.000 -0.331 0.000 1.326 187 I HN 0.577 nan 8.210 nan 0.000 0.462 188 Y N 7.412 127.661 120.300 -0.085 0.000 2.316 188 Y HA 0.450 5.001 4.550 0.000 0.000 0.331 188 Y C -0.547 175.334 175.900 -0.032 0.000 1.083 188 Y CA -0.914 57.158 58.100 -0.046 0.000 1.206 188 Y CB 1.096 39.541 38.460 -0.026 0.000 1.195 188 Y HN 0.395 nan 8.280 nan 0.000 0.497 189 L N 7.003 128.001 121.223 -0.376 0.000 2.335 189 L HA 0.251 4.591 4.340 0.000 0.000 0.268 189 L C -0.306 176.226 176.870 -0.563 0.000 1.037 189 L CA -0.713 53.929 54.840 -0.329 0.000 0.895 189 L CB 0.452 42.508 42.059 -0.006 0.000 1.266 189 L HN 0.610 nan 8.230 nan 0.000 0.439 190 N N 3.269 121.539 118.700 -0.715 0.000 2.431 190 N HA 0.342 5.082 4.740 0.000 0.000 0.265 190 N C -0.573 174.848 175.510 -0.148 0.000 1.184 190 N CA -0.148 52.590 53.050 -0.522 0.000 0.943 190 N CB 0.809 39.103 38.487 -0.321 0.000 1.080 190 N HN 0.380 nan 8.380 nan 0.000 0.477 191 V N 0.000 119.904 119.914 -0.016 0.000 2.409 191 V HA 0.000 4.120 4.120 0.000 0.000 0.244 191 V CA 0.000 62.336 62.300 0.059 0.000 1.235 191 V CB 0.000 31.868 31.823 0.075 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556