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 1ykp_1_K DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.004 0.000 0.800 1 P CB 0.000 31.702 31.700 0.004 0.000 0.726 2 I N 1.530 122.102 120.570 0.004 0.000 2.325 2 I HA 0.218 4.388 4.170 -0.001 0.000 0.291 2 I C 0.263 176.382 176.117 0.004 0.000 1.019 2 I CA -0.295 61.008 61.300 0.004 0.000 1.302 2 I CB 0.790 38.792 38.000 0.005 0.000 1.401 2 I HN 0.291 nan 8.210 nan 0.000 0.485 3 E N 6.278 126.480 120.200 0.003 0.000 2.175 3 E HA 0.393 4.742 4.350 -0.001 0.000 0.278 3 E C -0.416 176.186 176.600 0.003 0.000 0.969 3 E CA -0.953 55.449 56.400 0.003 0.000 0.796 3 E CB 2.433 32.135 29.700 0.002 0.000 1.104 3 E HN 0.213 nan 8.360 nan 0.000 0.395 4 L N 1.698 122.924 121.223 0.004 0.000 2.567 4 L HA 0.322 4.661 4.340 -0.001 0.000 0.238 4 L C 0.608 177.480 176.870 0.003 0.000 1.168 4 L CA -0.584 54.258 54.840 0.004 0.000 0.817 4 L CB 0.042 42.104 42.059 0.005 0.000 1.409 4 L HN 0.470 nan 8.230 nan 0.000 0.502 5 L N 1.243 122.467 121.223 0.003 0.000 2.461 5 L HA 0.198 4.537 4.340 -0.001 0.000 0.272 5 L C -1.820 175.051 176.870 0.002 0.000 1.197 5 L CA -1.521 53.320 54.840 0.002 0.000 0.836 5 L CB -0.159 41.900 42.059 0.001 0.000 1.105 5 L HN 0.498 nan 8.230 nan 0.000 0.477 6 P HA 0.136 nan 4.420 nan 0.000 0.278 6 P C -0.681 176.620 177.300 0.003 0.000 1.238 6 P CA -0.603 62.498 63.100 0.002 0.000 0.794 6 P CB 0.625 32.325 31.700 0.000 0.000 0.955 7 E N 1.123 121.326 120.200 0.005 0.000 2.413 7 E HA 0.051 4.400 4.350 -0.001 0.000 0.263 7 E C -0.440 176.163 176.600 0.006 0.000 1.015 7 E CA -0.137 56.268 56.400 0.008 0.000 0.916 7 E CB 0.365 30.073 29.700 0.012 0.000 0.947 7 E HN 0.373 nan 8.360 nan 0.000 0.440 8 T N 5.751 120.309 114.554 0.006 0.000 2.934 8 T HA 0.086 4.435 4.350 -0.001 0.000 0.306 8 T C -2.120 172.585 174.700 0.009 0.000 1.042 8 T CA -0.763 61.339 62.100 0.005 0.000 1.145 8 T CB 0.465 69.335 68.868 0.003 0.000 0.982 8 T HN 0.419 nan 8.240 nan 0.000 0.544 9 P HA 0.263 nan 4.420 nan 0.000 0.274 9 P C -0.483 176.827 177.300 0.016 0.000 1.231 9 P CA -0.455 62.649 63.100 0.007 0.000 0.790 9 P CB 0.620 32.320 31.700 0.000 0.000 0.951 10 S N 1.733 117.448 115.700 0.024 0.000 2.584 10 S HA 0.248 4.718 4.470 -0.001 0.000 0.273 10 S C -0.612 174.006 174.600 0.029 0.000 1.311 10 S CA -0.403 57.825 58.200 0.047 0.000 1.034 10 S CB -0.092 63.145 63.200 0.061 0.000 0.939 10 S HN 0.241 nan 8.310 nan 0.000 0.513 11 Q N 1.637 121.458 119.800 0.035 0.000 2.423 11 Q HA 0.289 4.629 4.340 -0.001 0.000 0.278 11 Q C -0.143 175.878 176.000 0.035 0.000 1.097 11 Q CA -0.602 55.212 55.803 0.018 0.000 0.809 11 Q CB 1.674 30.414 28.738 0.004 0.000 1.391 11 Q HN 0.807 nan 8.270 nan 0.000 0.428 12 T N -0.152 114.414 114.554 0.020 0.000 2.855 12 T HA 0.122 4.472 4.350 -0.001 0.000 0.322 12 T C 1.078 175.790 174.700 0.020 0.000 1.088 12 T CA 0.790 62.907 62.100 0.029 0.000 1.104 12 T CB 0.454 69.321 68.868 -0.002 0.000 0.996 12 T HN 0.639 nan 8.240 nan 0.000 0.549 13 A N 2.820 125.663 122.820 0.038 0.000 2.167 13 A HA 0.502 4.821 4.320 -0.001 0.000 0.214 13 A C 1.447 178.975 177.584 -0.093 0.000 1.151 13 A CA 0.857 52.869 52.037 -0.042 0.000 0.735 13 A CB -1.366 17.608 19.000 -0.045 0.000 0.802 13 A HN 1.972 nan 8.150 nan 0.000 0.467 14 G N -0.571 108.183 108.800 -0.077 0.000 2.880 14 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.617 14 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.617 14 G C -0.998 173.767 174.900 -0.225 0.000 1.493 14 G CA -0.164 44.855 45.100 -0.135 0.000 0.916 14 G HN 0.241 nan 8.290 nan 0.000 0.553 15 P HA -0.084 nan 4.420 nan 0.000 0.222 15 P C 0.602 177.567 177.300 -0.558 0.000 1.147 15 P CA 1.665 64.439 63.100 -0.543 0.000 0.790 15 P CB -0.023 31.152 31.700 -0.876 0.000 0.780 16 Y N -1.124 119.128 120.300 -0.080 0.000 2.683 16 Y HA 0.195 4.745 4.550 -0.001 0.000 0.297 16 Y C 2.160 177.957 175.900 -0.171 0.000 1.147 16 Y CA -0.883 57.163 58.100 -0.091 0.000 1.274 16 Y CB -0.993 37.433 38.460 -0.057 0.000 1.143 16 Y HN -0.226 nan 8.280 nan 0.000 0.527 17 V N -0.017 119.765 119.914 -0.221 0.000 2.469 17 V HA -0.344 3.775 4.120 -0.001 0.000 0.251 17 V C 1.829 177.742 176.094 -0.301 0.000 1.064 17 V CA 2.318 64.410 62.300 -0.346 0.000 1.066 17 V CB -0.234 31.299 31.823 -0.483 0.000 0.667 17 V HN 0.609 nan 8.190 nan 0.000 0.461 18 H N 0.073 119.149 119.070 0.010 0.000 2.387 18 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 18 H C 2.338 177.662 175.328 -0.007 0.000 1.090 18 H CA 1.977 58.047 56.048 0.037 0.000 1.332 18 H CB -0.240 29.587 29.762 0.107 0.000 1.386 18 H HN 0.559 nan 8.280 nan 0.000 0.516 19 I N 0.183 120.820 120.570 0.111 0.000 2.423 19 I HA -0.136 4.033 4.170 -0.001 0.000 0.254 19 I C 2.034 178.140 176.117 -0.018 0.000 1.151 19 I CA 2.042 63.363 61.300 0.035 0.000 1.421 19 I CB -0.446 37.561 38.000 0.011 0.000 1.079 19 I HN 0.276 nan 8.210 nan 0.000 0.431 20 G N 1.092 109.857 108.800 -0.058 0.000 2.656 20 G HA2 0.187 4.146 3.960 -0.001 0.000 0.211 20 G HA3 0.187 4.146 3.960 -0.001 0.000 0.211 20 G C 1.435 176.278 174.900 -0.095 0.000 1.137 20 G CA 0.199 45.245 45.100 -0.091 0.000 0.802 20 G HN 0.467 nan 8.290 nan 0.000 0.527 21 L N -0.717 120.438 121.223 -0.114 0.000 3.086 21 L HA 0.514 4.853 4.340 -0.001 0.000 0.274 21 L C 0.824 177.808 176.870 0.190 0.000 1.184 21 L CA 0.129 54.935 54.840 -0.057 0.000 1.002 21 L CB 1.004 42.813 42.059 -0.417 0.000 1.383 21 L HN 0.136 nan 8.230 nan 0.000 0.582 22 A N 0.089 123.000 122.820 0.151 0.000 3.370 22 A HA 0.466 4.786 4.320 -0.001 0.000 0.295 22 A C 0.579 178.091 177.584 -0.120 0.000 1.030 22 A CA -0.294 51.789 52.037 0.077 0.000 0.883 22 A CB 0.141 19.417 19.000 0.459 0.000 1.191 22 A HN 0.070 nan 8.150 nan 0.000 0.507 23 L N 0.320 121.453 121.223 -0.150 0.000 2.013 23 L HA -0.210 4.130 4.340 -0.001 0.000 0.212 23 L C 2.377 179.147 176.870 -0.166 0.000 1.073 23 L CA 2.573 57.340 54.840 -0.122 0.000 0.753 23 L CB -0.643 41.362 42.059 -0.089 0.000 0.890 23 L HN 0.798 nan 8.230 nan 0.000 0.432 24 E N -0.486 119.540 120.200 -0.290 0.000 2.038 24 E HA -0.253 4.097 4.350 -0.001 0.000 0.195 24 E C 2.253 178.735 176.600 -0.195 0.000 1.000 24 E CA 1.231 57.477 56.400 -0.258 0.000 0.803 24 E CB -0.143 29.329 29.700 -0.381 0.000 0.750 24 E HN 0.444 nan 8.360 nan 0.000 0.448 25 A N 0.781 123.444 122.820 -0.261 0.000 1.978 25 A HA -0.114 4.205 4.320 -0.001 0.000 0.220 25 A C 2.204 179.714 177.584 -0.123 0.000 1.170 25 A CA 1.710 53.650 52.037 -0.161 0.000 0.636 25 A CB -0.577 18.334 19.000 -0.148 0.000 0.810 25 A HN 0.380 nan 8.150 nan 0.000 0.448 26 A N -1.348 121.438 122.820 -0.056 0.000 2.238 26 A HA 0.423 4.743 4.320 -0.001 0.000 0.208 26 A C 1.620 179.199 177.584 -0.007 0.000 1.177 26 A CA 0.988 53.043 52.037 0.031 0.000 0.804 26 A CB -1.171 17.887 19.000 0.098 0.000 0.823 26 A HN 1.892 nan 8.150 nan 0.000 0.482 27 G N -0.036 108.741 108.800 -0.038 0.000 2.338 27 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.296 27 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.296 27 G C -0.231 174.646 174.900 -0.039 0.000 1.040 27 G CA 0.386 45.464 45.100 -0.037 0.000 1.004 27 G HN 0.478 nan 8.290 nan 0.000 0.509 28 N N 0.192 118.863 118.700 -0.049 0.000 2.404 28 N HA 0.650 5.390 4.740 -0.001 0.000 0.297 28 N C -2.135 173.343 175.510 -0.053 0.000 1.163 28 N CA -1.662 51.359 53.050 -0.047 0.000 0.864 28 N CB 1.869 40.330 38.487 -0.043 0.000 1.247 28 N HN 0.121 nan 8.380 nan 0.000 0.510 29 P HA 0.124 nan 4.420 nan 0.000 0.276 29 P C -0.344 176.929 177.300 -0.045 0.000 1.230 29 P CA -0.205 62.870 63.100 -0.041 0.000 0.776 29 P CB 0.344 32.026 31.700 -0.031 0.000 0.888 30 T N 1.167 115.692 114.554 -0.049 0.000 2.849 30 T HA 0.404 4.754 4.350 -0.001 0.000 0.284 30 T C 0.608 175.293 174.700 -0.024 0.000 1.004 30 T CA -0.689 61.383 62.100 -0.048 0.000 1.021 30 T CB 1.106 69.935 68.868 -0.065 0.000 1.013 30 T HN 0.294 nan 8.240 nan 0.000 0.527 31 R N 0.405 120.896 120.500 -0.015 0.000 2.517 31 R HA 0.325 4.664 4.340 -0.001 0.000 0.250 31 R C 1.102 177.409 176.300 0.012 0.000 1.213 31 R CA -0.830 55.269 56.100 -0.000 0.000 1.146 31 R CB 0.232 30.535 30.300 0.005 0.000 1.279 31 R HN 0.654 nan 8.270 nan 0.000 0.597 32 D N 0.898 121.310 120.400 0.020 0.000 2.087 32 D HA -0.136 4.503 4.640 -0.001 0.000 0.192 32 D C 0.045 176.373 176.300 0.047 0.000 0.993 32 D CA 1.668 55.685 54.000 0.029 0.000 0.828 32 D CB 0.155 40.972 40.800 0.030 0.000 0.968 32 D HN 0.354 nan 8.370 nan 0.000 0.448 33 Q N 0.756 120.591 119.800 0.060 0.000 2.325 33 Q HA 0.290 4.630 4.340 -0.001 0.000 0.262 33 Q C -0.608 175.458 176.000 0.110 0.000 0.968 33 Q CA -0.365 55.495 55.803 0.095 0.000 0.877 33 Q CB 1.897 30.697 28.738 0.104 0.000 1.253 33 Q HN 0.018 nan 8.270 nan 0.000 0.448 34 E N 2.547 122.834 120.200 0.146 0.000 2.222 34 E HA 0.394 4.744 4.350 -0.001 0.000 0.267 34 E C -0.674 176.104 176.600 0.298 0.000 0.884 34 E CA -0.772 55.730 56.400 0.170 0.000 0.764 34 E CB 2.169 31.934 29.700 0.110 0.000 1.169 34 E HN 0.539 nan 8.360 nan 0.000 0.413 35 I N 2.790 123.548 120.570 0.313 0.000 2.396 35 I HA 0.219 4.389 4.170 -0.001 0.000 0.289 35 I C 0.341 176.782 176.117 0.540 0.000 1.056 35 I CA 0.091 61.616 61.300 0.376 0.000 1.365 35 I CB 0.650 38.775 38.000 0.209 0.000 1.407 35 I HN 0.303 nan 8.210 nan 0.000 0.509 36 W N 5.714 127.134 121.300 0.200 0.000 3.488 36 W HA 0.154 4.814 4.660 -0.001 0.000 0.397 36 W C -0.016 176.577 176.519 0.123 0.000 1.072 36 W CA -0.525 56.908 57.345 0.148 0.000 1.145 36 W CB 1.198 30.744 29.460 0.144 0.000 1.518 36 W HN 0.507 nan 8.180 nan 0.000 0.620 37 N N 1.548 119.852 118.700 -0.659 0.000 2.313 37 N HA 0.079 4.819 4.740 -0.001 0.000 0.207 37 N C -0.501 175.005 175.510 -0.007 0.000 1.141 37 N CA 0.196 52.980 53.050 -0.444 0.000 0.830 37 N CB -0.113 37.965 38.487 -0.681 0.000 1.008 37 N HN 0.163 nan 8.380 nan 0.000 0.481 38 R N 0.739 121.294 120.500 0.093 0.000 2.287 38 R HA 0.285 4.624 4.340 -0.001 0.000 0.316 38 R C 0.157 176.517 176.300 0.101 0.000 1.050 38 R CA -0.501 55.690 56.100 0.152 0.000 0.983 38 R CB 1.095 31.472 30.300 0.128 0.000 1.140 38 R HN 0.066 nan 8.270 nan 0.000 0.528 39 L N 1.562 122.845 121.223 0.101 0.000 2.270 39 L HA 0.136 4.476 4.340 -0.001 0.000 0.210 39 L C 0.817 177.718 176.870 0.051 0.000 1.104 39 L CA 1.135 55.978 54.840 0.005 0.000 0.804 39 L CB 0.192 42.266 42.059 0.025 0.000 0.937 39 L HN 0.512 nan 8.230 nan 0.000 0.450 40 A N -0.763 122.174 122.820 0.196 0.000 2.371 40 A HA 0.546 4.866 4.320 -0.001 0.000 0.311 40 A C -0.415 177.272 177.584 0.172 0.000 1.068 40 A CA -0.632 51.541 52.037 0.227 0.000 0.744 40 A CB 0.830 19.906 19.000 0.127 0.000 1.239 40 A HN -0.014 nan 8.150 nan 0.000 0.435 41 K N 2.558 123.060 120.400 0.169 0.000 2.174 41 K HA 0.328 4.647 4.320 -0.001 0.000 0.275 41 K C -1.783 174.962 176.600 0.242 0.000 1.015 41 K CA -1.892 54.485 56.287 0.151 0.000 0.933 41 K CB 1.147 33.709 32.500 0.104 0.000 1.025 41 K HN 0.312 nan 8.250 nan 0.000 0.463 42 P HA -0.250 nan 4.420 nan 0.000 0.219 42 P C -0.014 177.306 177.300 0.033 0.000 1.151 42 P CA 1.505 64.656 63.100 0.084 0.000 0.850 42 P CB 0.109 31.819 31.700 0.017 0.000 0.784 43 D N -2.197 118.260 120.400 0.095 0.000 2.587 43 D HA 0.221 4.860 4.640 -0.001 0.000 0.233 43 D C -0.042 176.329 176.300 0.119 0.000 1.213 43 D CA -0.362 53.678 54.000 0.066 0.000 0.827 43 D CB 0.041 40.865 40.800 0.040 0.000 1.006 43 D HN 0.005 nan 8.370 nan 0.000 0.490 44 A N 2.048 125.013 122.820 0.242 0.000 2.301 44 A HA 0.544 4.863 4.320 -0.001 0.000 0.312 44 A C -2.250 175.431 177.584 0.162 0.000 1.182 44 A CA -1.354 50.780 52.037 0.162 0.000 0.826 44 A CB 0.716 19.770 19.000 0.090 0.000 1.134 44 A HN 0.075 nan 8.150 nan 0.000 0.501 45 P HA 0.375 nan 4.420 nan 0.000 0.267 45 P C 0.465 177.717 177.300 -0.080 0.000 1.200 45 P CA 1.327 64.415 63.100 -0.021 0.000 0.772 45 P CB 0.571 32.229 31.700 -0.069 0.000 0.855 46 G N 0.802 109.575 108.800 -0.045 0.000 2.612 46 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.686 46 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.686 46 G C -0.976 173.926 174.900 0.003 0.000 1.274 46 G CA -0.696 44.348 45.100 -0.093 0.000 0.849 46 G HN 0.739 nan 8.290 nan 0.000 0.595 47 E N 0.374 120.545 120.200 -0.048 0.000 2.265 47 E HA 0.193 4.543 4.350 -0.001 0.000 0.272 47 E C 0.092 176.739 176.600 0.078 0.000 1.067 47 E CA -0.380 56.031 56.400 0.019 0.000 0.900 47 E CB 0.047 29.729 29.700 -0.031 0.000 1.017 47 E HN 0.489 nan 8.360 nan 0.000 0.431 48 H N 5.946 125.006 119.070 -0.017 0.000 2.800 48 H HA 0.182 4.738 4.556 -0.000 0.000 0.291 48 H C 0.327 175.688 175.328 0.055 0.000 1.076 48 H CA -0.300 55.761 56.048 0.021 0.000 1.452 48 H CB 0.399 30.184 29.762 0.038 0.000 1.461 48 H HN 0.468 nan 8.280 nan 0.000 0.488 49 I N 1.371 122.032 120.570 0.153 0.000 2.693 49 I HA 0.365 4.535 4.170 -0.001 0.000 0.303 49 I C -1.086 175.133 176.117 0.170 0.000 1.025 49 I CA -1.369 60.043 61.300 0.186 0.000 1.086 49 I CB 2.225 40.401 38.000 0.293 0.000 1.268 49 I HN 0.264 nan 8.210 nan 0.000 0.440 50 L N 5.937 127.244 121.223 0.139 0.000 2.265 50 L HA 0.579 4.919 4.340 -0.001 0.000 0.289 50 L C -1.331 175.576 176.870 0.061 0.000 1.033 50 L CA -0.163 54.697 54.840 0.034 0.000 0.814 50 L CB 1.074 43.136 42.059 0.005 0.000 1.203 50 L HN 0.625 nan 8.230 nan 0.000 0.423 51 L N 6.687 127.931 121.223 0.036 0.000 2.309 51 L HA 0.644 4.984 4.340 -0.001 0.000 0.282 51 L C -0.761 175.998 176.870 -0.184 0.000 1.036 51 L CA -0.827 54.064 54.840 0.084 0.000 0.806 51 L CB 1.646 43.885 42.059 0.300 0.000 1.220 51 L HN 0.566 nan 8.230 nan 0.000 0.429 52 L N 0.838 121.819 121.223 -0.404 0.000 2.434 52 L HA 1.051 5.391 4.340 -0.001 0.000 0.260 52 L C -0.549 175.689 176.870 -1.052 0.000 0.983 52 L CA -0.498 53.835 54.840 -0.846 0.000 0.820 52 L CB 1.024 42.820 42.059 -0.438 0.000 1.361 52 L HN 0.616 nan 8.230 nan 0.000 0.410 53 G N 1.134 108.947 108.800 -1.645 0.000 2.600 53 G HA2 0.608 4.567 3.960 -0.001 0.000 0.293 53 G HA3 0.608 4.567 3.960 -0.001 0.000 0.293 53 G C -1.920 172.586 174.900 -0.657 0.000 1.408 53 G CA -0.557 44.061 45.100 -0.804 0.000 0.782 53 G HN 0.717 nan 8.290 nan 0.000 0.482 54 Q N -1.164 118.522 119.800 -0.189 0.000 2.399 54 Q HA 0.670 5.010 4.340 -0.001 0.000 0.276 54 Q C -1.157 174.807 176.000 -0.060 0.000 1.098 54 Q CA -0.983 54.743 55.803 -0.127 0.000 0.827 54 Q CB 3.255 31.844 28.738 -0.249 0.000 1.386 54 Q HN 0.322 nan 8.270 nan 0.000 0.443 55 V N 2.191 122.008 119.914 -0.161 0.000 2.378 55 V HA 0.375 4.494 4.120 -0.001 0.000 0.288 55 V C -1.295 174.622 176.094 -0.294 0.000 1.016 55 V CA -0.723 61.520 62.300 -0.095 0.000 0.840 55 V CB 0.286 32.134 31.823 0.041 0.000 0.994 55 V HN 0.592 nan 8.190 nan 0.000 0.431 56 Y N 2.597 122.917 120.300 0.034 0.000 2.419 56 Y HA 0.571 5.120 4.550 -0.001 0.000 0.328 56 Y C 0.541 176.456 175.900 0.025 0.000 1.162 56 Y CA -1.257 56.857 58.100 0.023 0.000 1.174 56 Y CB 1.012 39.468 38.460 -0.006 0.000 1.228 56 Y HN 0.790 nan 8.280 nan 0.000 0.473 57 D N -0.366 120.129 120.400 0.158 0.000 2.511 57 D HA 0.195 4.835 4.640 -0.001 0.000 0.276 57 D C 1.434 177.774 176.300 0.067 0.000 1.220 57 D CA -0.456 53.605 54.000 0.102 0.000 1.077 57 D CB 0.232 41.080 40.800 0.079 0.000 1.126 57 D HN 0.651 nan 8.370 nan 0.000 0.583 58 G N -1.153 107.665 108.800 0.031 0.000 2.535 58 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.218 58 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.218 58 G C 0.800 175.664 174.900 -0.060 0.000 1.122 58 G CA 0.167 45.266 45.100 -0.003 0.000 0.769 58 G HN 0.476 nan 8.290 nan 0.000 0.549 59 N N 0.197 118.825 118.700 -0.120 0.000 2.230 59 N HA 0.140 4.879 4.740 -0.001 0.000 0.202 59 N C 1.516 176.744 175.510 -0.470 0.000 1.119 59 N CA 0.684 53.559 53.050 -0.291 0.000 0.851 59 N CB 0.698 38.957 38.487 -0.379 0.000 0.990 59 N HN 0.330 nan 8.380 nan 0.000 0.497 60 G N 0.750 109.409 108.800 -0.235 0.000 2.136 60 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.242 60 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.242 60 G C -0.327 174.605 174.900 0.054 0.000 0.989 60 G CA 0.010 45.039 45.100 -0.119 0.000 0.682 60 G HN 0.548 nan 8.290 nan 0.000 0.522 61 H N -0.970 118.207 119.070 0.178 0.000 2.483 61 H HA 0.598 5.154 4.556 -0.001 0.000 0.338 61 H C 0.857 176.219 175.328 0.058 0.000 1.152 61 H CA -1.094 55.024 56.048 0.118 0.000 1.264 61 H CB 1.222 31.015 29.762 0.052 0.000 1.510 61 H HN 0.151 nan 8.280 nan 0.000 0.530 62 L N 2.373 123.648 121.223 0.086 0.000 2.453 62 L HA 0.056 4.396 4.340 -0.001 0.000 0.272 62 L C -0.352 176.451 176.870 -0.113 0.000 1.182 62 L CA -0.380 54.370 54.840 -0.149 0.000 0.858 62 L CB 0.598 42.537 42.059 -0.201 0.000 1.120 62 L HN 0.345 nan 8.230 nan 0.000 0.474 63 V N 5.246 125.081 119.914 -0.132 0.000 2.348 63 V HA 0.215 4.335 4.120 -0.001 0.000 0.270 63 V C 0.990 177.039 176.094 -0.075 0.000 1.037 63 V CA -0.243 62.020 62.300 -0.061 0.000 0.872 63 V CB 0.941 32.756 31.823 -0.013 0.000 1.002 63 V HN 0.715 nan 8.190 nan 0.000 0.464 64 R N 2.126 122.546 120.500 -0.133 0.000 2.334 64 R HA 0.101 4.440 4.340 -0.001 0.000 0.216 64 R C -0.001 176.345 176.300 0.077 0.000 0.905 64 R CA 0.348 56.340 56.100 -0.179 0.000 1.064 64 R CB 0.302 30.160 30.300 -0.737 0.000 1.046 64 R HN 0.882 nan 8.270 nan 0.000 0.508 65 D N -0.879 119.630 120.400 0.181 0.000 2.623 65 D HA -0.006 4.634 4.640 -0.001 0.000 0.252 65 D C 0.135 176.602 176.300 0.279 0.000 1.294 65 D CA -0.378 53.827 54.000 0.340 0.000 0.824 65 D CB 0.397 41.378 40.800 0.301 0.000 1.070 65 D HN -0.103 nan 8.370 nan 0.000 0.487 66 S N 0.057 115.907 115.700 0.249 0.000 2.614 66 S HA 0.590 5.060 4.470 -0.001 0.000 0.265 66 S C -0.425 174.382 174.600 0.346 0.000 1.303 66 S CA -0.733 57.605 58.200 0.230 0.000 1.000 66 S CB 0.816 64.099 63.200 0.138 0.000 0.935 66 S HN 0.279 nan 8.310 nan 0.000 0.551 67 F N 1.536 121.578 119.950 0.152 0.000 2.588 67 F HA 0.706 5.232 4.527 -0.001 0.000 0.314 67 F C -2.252 173.632 175.800 0.139 0.000 1.134 67 F CA -0.957 57.142 58.000 0.165 0.000 0.961 67 F CB 1.098 40.179 39.000 0.135 0.000 1.239 67 F HN 0.580 nan 8.300 nan 0.000 0.448 68 L N 4.937 125.610 121.223 -0.917 0.000 2.401 68 L HA 0.592 4.931 4.340 -0.001 0.000 0.266 68 L C -1.039 175.404 176.870 -0.711 0.000 0.991 68 L CA -0.484 53.986 54.840 -0.615 0.000 0.818 68 L CB 2.380 44.025 42.059 -0.690 0.000 1.321 68 L HN 0.577 nan 8.230 nan 0.000 0.413 69 E N 1.512 121.504 120.200 -0.347 0.000 2.248 69 E HA 0.686 5.035 4.350 -0.001 0.000 0.267 69 E C -1.309 175.160 176.600 -0.217 0.000 0.877 69 E CA -0.833 55.368 56.400 -0.331 0.000 0.759 69 E CB 3.189 32.908 29.700 0.032 0.000 1.182 69 E HN 0.405 nan 8.360 nan 0.000 0.418 70 V N -0.189 119.517 119.914 -0.348 0.000 2.715 70 V HA 0.673 4.793 4.120 -0.001 0.000 0.310 70 V C -0.993 175.157 176.094 0.093 0.000 1.054 70 V CA -0.771 61.460 62.300 -0.116 0.000 0.928 70 V CB 2.108 33.838 31.823 -0.154 0.000 1.007 70 V HN 0.827 nan 8.190 nan 0.000 0.437 71 W N 5.615 126.931 121.300 0.026 0.000 3.042 71 W HA 0.705 5.365 4.660 -0.000 0.000 0.337 71 W C -1.449 175.191 176.519 0.201 0.000 1.086 71 W CA -0.551 56.895 57.345 0.168 0.000 1.236 71 W CB 2.038 31.623 29.460 0.208 0.000 1.381 71 W HN 1.034 nan 8.180 nan 0.000 0.472 72 Q N 3.711 123.514 119.800 0.006 0.000 2.578 72 Q HA 0.673 5.012 4.340 -0.001 0.000 0.284 72 Q C -1.600 174.111 176.000 -0.482 0.000 0.960 72 Q CA -0.970 54.748 55.803 -0.143 0.000 0.809 72 Q CB 1.629 30.327 28.738 -0.067 0.000 1.462 72 Q HN 0.451 nan 8.270 nan 0.000 0.392 73 A N 1.764 124.053 122.820 -0.884 0.000 2.445 73 A HA 0.388 4.708 4.320 -0.001 0.000 0.242 73 A C -0.120 177.233 177.584 -0.386 0.000 1.075 73 A CA 0.227 51.724 52.037 -0.901 0.000 0.777 73 A CB -0.155 18.216 19.000 -1.049 0.000 1.013 73 A HN 0.833 nan 8.150 nan 0.000 0.493 74 D N 1.284 121.498 120.400 -0.310 0.000 2.314 74 D HA 0.291 4.930 4.640 -0.001 0.000 0.252 74 D C 1.249 177.253 176.300 -0.493 0.000 1.295 74 D CA 0.257 53.908 54.000 -0.582 0.000 0.995 74 D CB -0.004 40.541 40.800 -0.424 0.000 1.125 74 D HN 0.463 nan 8.370 nan 0.000 0.537 75 A N -0.341 122.179 122.820 -0.501 0.000 1.972 75 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 75 A C 1.482 178.920 177.584 -0.243 0.000 1.169 75 A CA 1.211 53.044 52.037 -0.340 0.000 0.635 75 A CB -0.748 18.073 19.000 -0.299 0.000 0.810 75 A HN 0.610 nan 8.150 nan 0.000 0.446 76 N N -0.225 118.346 118.700 -0.215 0.000 2.370 76 N HA 0.176 4.915 4.740 -0.001 0.000 0.198 76 N C 0.842 176.255 175.510 -0.163 0.000 1.156 76 N CA 0.800 53.756 53.050 -0.156 0.000 0.839 76 N CB 0.183 38.602 38.487 -0.113 0.000 0.989 76 N HN 0.627 nan 8.380 nan 0.000 0.468 77 G N 1.176 109.839 108.800 -0.229 0.000 2.256 77 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.272 77 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.272 77 G C -0.508 174.224 174.900 -0.279 0.000 1.076 77 G CA -0.109 44.833 45.100 -0.264 0.000 0.882 77 G HN 0.448 nan 8.290 nan 0.000 0.497 78 E N -1.107 118.916 120.200 -0.295 0.000 2.222 78 E HA 0.457 4.807 4.350 -0.001 0.000 0.267 78 E C -0.769 175.645 176.600 -0.310 0.000 0.884 78 E CA -0.988 55.282 56.400 -0.216 0.000 0.764 78 E CB 1.384 31.037 29.700 -0.079 0.000 1.169 78 E HN 0.286 nan 8.360 nan 0.000 0.413 79 Y N 2.260 122.476 120.300 -0.140 0.000 2.585 79 Y HA 0.032 4.582 4.550 -0.000 0.000 0.354 79 Y C 0.279 176.119 175.900 -0.100 0.000 1.024 79 Y CA -0.561 57.371 58.100 -0.279 0.000 1.321 79 Y CB 0.581 38.872 38.460 -0.281 0.000 1.151 79 Y HN 0.233 nan 8.280 nan 0.000 0.525 80 Q N 4.036 123.865 119.800 0.048 0.000 2.513 80 Q HA -0.045 4.295 4.340 -0.001 0.000 0.227 80 Q C 0.974 177.112 176.000 0.229 0.000 1.257 80 Q CA -0.047 55.831 55.803 0.125 0.000 0.915 80 Q CB 0.051 28.859 28.738 0.116 0.000 1.507 80 Q HN 0.785 nan 8.270 nan 0.000 0.543 81 D N 0.768 121.356 120.400 0.312 0.000 2.117 81 D HA -0.144 4.495 4.640 -0.001 0.000 0.198 81 D C 0.096 176.568 176.300 0.287 0.000 0.982 81 D CA 0.638 54.887 54.000 0.416 0.000 0.828 81 D CB -0.002 41.008 40.800 0.350 0.000 0.967 81 D HN 0.302 nan 8.370 nan 0.000 0.464 82 A N 0.552 123.488 122.820 0.194 0.000 2.489 82 A HA 0.117 4.437 4.320 -0.001 0.000 0.289 82 A C -0.607 177.090 177.584 0.188 0.000 1.216 82 A CA -0.328 51.804 52.037 0.159 0.000 0.883 82 A CB -1.307 17.755 19.000 0.103 0.000 1.110 82 A HN 0.345 nan 8.150 nan 0.000 0.523 83 Y N 3.508 123.854 120.300 0.076 0.000 2.442 83 Y HA 0.278 4.828 4.550 -0.000 0.000 0.330 83 Y C 0.317 176.253 175.900 0.060 0.000 1.129 83 Y CA 0.907 59.054 58.100 0.078 0.000 1.365 83 Y CB 0.435 38.943 38.460 0.080 0.000 1.233 83 Y HN 0.722 nan 8.280 nan 0.000 0.529 84 N N 5.636 124.174 118.700 -0.270 0.000 2.493 84 N HA 0.129 4.869 4.740 -0.001 0.000 0.279 84 N C -0.192 175.146 175.510 -0.287 0.000 1.082 84 N CA -0.472 52.494 53.050 -0.140 0.000 0.963 84 N CB 1.363 39.818 38.487 -0.054 0.000 1.627 84 N HN 0.850 nan 8.380 nan 0.000 0.499 85 L N 1.756 122.900 121.223 -0.132 0.000 2.362 85 L HA -0.021 4.319 4.340 -0.001 0.000 0.219 85 L C 1.679 178.507 176.870 -0.070 0.000 1.134 85 L CA 1.043 55.818 54.840 -0.109 0.000 0.807 85 L CB 0.119 42.194 42.059 0.026 0.000 0.927 85 L HN 0.634 nan 8.230 nan 0.000 0.447 86 E N -0.287 119.882 120.200 -0.051 0.000 2.107 86 E HA -0.077 4.273 4.350 -0.001 0.000 0.191 86 E C 0.445 177.029 176.600 -0.027 0.000 0.982 86 E CA -0.065 56.321 56.400 -0.023 0.000 0.809 86 E CB 0.268 29.965 29.700 -0.005 0.000 0.756 86 E HN 0.400 nan 8.360 nan 0.000 0.459 87 N N 0.506 119.172 118.700 -0.057 0.000 2.294 87 N HA -0.113 4.626 4.740 -0.001 0.000 0.248 87 N C 0.511 176.019 175.510 -0.004 0.000 1.242 87 N CA 0.553 53.582 53.050 -0.035 0.000 0.848 87 N CB 0.812 39.257 38.487 -0.070 0.000 1.084 87 N HN 0.122 nan 8.380 nan 0.000 0.457 88 A N 2.174 125.024 122.820 0.050 0.000 1.883 88 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 88 A C 0.572 178.254 177.584 0.164 0.000 1.186 88 A CA 1.227 53.319 52.037 0.093 0.000 0.624 88 A CB -0.215 18.842 19.000 0.096 0.000 0.822 88 A HN 0.589 nan 8.150 nan 0.000 0.444 89 F N 0.106 120.034 119.950 -0.037 0.000 2.529 89 F HA 0.515 5.042 4.527 -0.001 0.000 0.320 89 F C -1.116 174.656 175.800 -0.046 0.000 1.118 89 F CA -1.537 56.433 58.000 -0.050 0.000 0.915 89 F CB 1.431 40.391 39.000 -0.066 0.000 1.161 89 F HN -0.001 nan 8.300 nan 0.000 0.445 90 N N 3.506 121.611 118.700 -0.993 0.000 2.392 90 N HA 0.163 4.902 4.740 -0.001 0.000 0.283 90 N C 0.155 175.056 175.510 -1.015 0.000 1.003 90 N CA -0.218 52.396 53.050 -0.725 0.000 0.892 90 N CB 2.102 40.306 38.487 -0.471 0.000 1.193 90 N HN 0.593 nan 8.380 nan 0.000 0.487 91 S N 1.043 116.463 115.700 -0.467 0.000 2.507 91 S HA -0.005 4.464 4.470 -0.001 0.000 0.235 91 S C 0.265 175.015 174.600 0.249 0.000 0.988 91 S CA 0.609 58.671 58.200 -0.230 0.000 0.944 91 S CB -0.152 62.856 63.200 -0.319 0.000 0.762 91 S HN 0.501 nan 8.310 nan 0.000 0.526 92 F N 0.671 120.817 119.950 0.328 0.000 2.480 92 F HA 0.685 5.212 4.527 -0.001 0.000 0.329 92 F C 0.334 176.283 175.800 0.248 0.000 1.091 92 F CA -0.420 57.816 58.000 0.394 0.000 0.972 92 F CB 1.395 40.620 39.000 0.374 0.000 1.150 92 F HN -0.005 nan 8.300 nan 0.000 0.467 93 G N 4.368 112.701 108.800 -0.778 0.000 2.649 93 G HA2 0.650 4.610 3.960 -0.001 0.000 0.290 93 G HA3 0.650 4.610 3.960 -0.001 0.000 0.290 93 G C -1.961 172.469 174.900 -0.783 0.000 1.426 93 G CA -1.099 43.672 45.100 -0.548 0.000 0.794 93 G HN 0.632 nan 8.290 nan 0.000 0.483 94 R N -0.717 119.467 120.500 -0.526 0.000 2.698 94 R HA 0.784 5.123 4.340 -0.001 0.000 0.275 94 R C -1.077 174.732 176.300 -0.819 0.000 1.001 94 R CA -0.713 55.051 56.100 -0.561 0.000 0.896 94 R CB 2.254 32.484 30.300 -0.117 0.000 1.218 94 R HN 0.703 nan 8.270 nan 0.000 0.462 95 T N -0.511 113.547 114.554 -0.828 0.000 2.696 95 T HA 0.853 5.202 4.350 -0.001 0.000 0.291 95 T C -1.772 172.708 174.700 -0.366 0.000 1.095 95 T CA -0.372 61.202 62.100 -0.876 0.000 1.026 95 T CB 2.012 70.590 68.868 -0.482 0.000 1.390 95 T HN 0.730 nan 8.240 nan 0.000 0.513 96 A N 1.161 124.006 122.820 0.041 0.000 2.594 96 A HA 0.667 4.986 4.320 -0.001 0.000 0.296 96 A C -0.234 177.554 177.584 0.341 0.000 1.061 96 A CA -0.248 51.971 52.037 0.304 0.000 0.689 96 A CB 1.062 20.416 19.000 0.590 0.000 1.280 96 A HN 1.225 nan 8.150 nan 0.000 0.406 97 T N 0.125 114.871 114.554 0.319 0.000 2.817 97 T HA 0.642 4.992 4.350 -0.001 0.000 0.293 97 T C 0.361 175.188 174.700 0.212 0.000 0.964 97 T CA 0.442 62.697 62.100 0.258 0.000 1.085 97 T CB 0.632 69.628 68.868 0.212 0.000 0.921 97 T HN 1.708 nan 8.240 nan 0.000 0.502 98 T N 0.933 115.578 114.554 0.150 0.000 2.927 98 T HA 0.505 4.855 4.350 -0.001 0.000 0.286 98 T C 0.829 175.601 174.700 0.119 0.000 1.040 98 T CA -1.016 61.173 62.100 0.148 0.000 1.010 98 T CB 0.861 69.781 68.868 0.088 0.000 1.177 98 T HN 0.427 nan 8.240 nan 0.000 0.546 99 F N 0.942 120.927 119.950 0.059 0.000 2.161 99 F HA -0.107 4.420 4.527 -0.001 0.000 0.300 99 F C 2.266 178.090 175.800 0.041 0.000 1.089 99 F CA 1.681 59.713 58.000 0.052 0.000 1.282 99 F CB -0.081 38.951 39.000 0.053 0.000 1.010 99 F HN 0.608 nan 8.300 nan 0.000 0.485 100 D N -0.237 120.265 120.400 0.171 0.000 2.162 100 D HA 0.032 4.671 4.640 -0.001 0.000 0.205 100 D C 1.008 177.348 176.300 0.067 0.000 0.964 100 D CA 0.976 55.042 54.000 0.109 0.000 0.847 100 D CB -0.271 40.593 40.800 0.106 0.000 0.988 100 D HN 0.156 nan 8.370 nan 0.000 0.480 101 A N 0.945 123.808 122.820 0.071 0.000 2.801 101 A HA 0.533 4.852 4.320 -0.001 0.000 0.344 101 A C 1.369 178.977 177.584 0.041 0.000 1.322 101 A CA -0.282 51.795 52.037 0.067 0.000 0.913 101 A CB 0.531 19.601 19.000 0.117 0.000 1.140 101 A HN 0.116 nan 8.150 nan 0.000 0.487 102 G N 0.636 109.428 108.800 -0.013 0.000 2.470 102 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.220 102 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.220 102 G C 0.573 175.446 174.900 -0.044 0.000 1.121 102 G CA 0.668 45.732 45.100 -0.061 0.000 0.766 102 G HN 0.647 nan 8.290 nan 0.000 0.553 103 E N 0.076 120.257 120.200 -0.032 0.000 2.204 103 E HA 0.432 4.781 4.350 -0.001 0.000 0.276 103 E C -0.203 176.407 176.600 0.018 0.000 0.974 103 E CA -1.148 55.196 56.400 -0.093 0.000 0.815 103 E CB 0.948 30.578 29.700 -0.118 0.000 1.119 103 E HN 0.387 nan 8.360 nan 0.000 0.393 104 W N 2.161 123.466 121.300 0.007 0.000 2.647 104 W HA 0.676 5.336 4.660 -0.000 0.000 0.353 104 W C -0.850 175.656 176.519 -0.021 0.000 1.080 104 W CA -0.956 56.391 57.345 0.004 0.000 1.208 104 W CB 0.615 30.063 29.460 -0.021 0.000 1.396 104 W HN 0.548 nan 8.180 nan 0.000 0.573 105 T N -0.631 114.109 114.554 0.310 0.000 2.864 105 T HA 0.732 5.082 4.350 -0.001 0.000 0.299 105 T C -1.804 172.996 174.700 0.167 0.000 1.166 105 T CA -0.745 61.424 62.100 0.115 0.000 1.007 105 T CB 2.258 71.092 68.868 -0.056 0.000 1.219 105 T HN 0.371 nan 8.240 nan 0.000 0.506 106 L N 0.986 122.215 121.223 0.010 0.000 2.466 106 L HA 0.517 4.857 4.340 -0.001 0.000 0.258 106 L C -1.233 175.499 176.870 -0.230 0.000 0.973 106 L CA -0.547 54.280 54.840 -0.022 0.000 0.826 106 L CB 2.351 44.486 42.059 0.126 0.000 1.372 106 L HN 0.854 nan 8.230 nan 0.000 0.409 107 H N 1.719 120.846 119.070 0.094 0.000 2.792 107 H HA 0.551 5.107 4.556 -0.001 0.000 0.298 107 H C -0.533 174.855 175.328 0.100 0.000 1.042 107 H CA -0.079 56.033 56.048 0.107 0.000 1.300 107 H CB 1.889 31.715 29.762 0.107 0.000 1.431 107 H HN 0.568 nan 8.280 nan 0.000 0.496 108 T N 1.432 116.084 114.554 0.164 0.000 2.565 108 T HA 0.496 4.845 4.350 -0.001 0.000 0.266 108 T C -0.942 173.740 174.700 -0.030 0.000 0.905 108 T CA -0.469 61.713 62.100 0.136 0.000 1.122 108 T CB 1.235 70.201 68.868 0.164 0.000 1.437 108 T HN 0.304 nan 8.240 nan 0.000 0.506 109 V N 0.741 120.588 119.914 -0.113 0.000 2.604 109 V HA 0.678 4.798 4.120 -0.001 0.000 0.305 109 V C -0.178 175.798 176.094 -0.197 0.000 1.043 109 V CA -1.040 61.104 62.300 -0.260 0.000 0.888 109 V CB 1.384 32.901 31.823 -0.511 0.000 0.995 109 V HN 0.938 nan 8.190 nan 0.000 0.429 110 K N 6.097 126.386 120.400 -0.185 0.000 2.473 110 K HA 0.114 4.433 4.320 -0.001 0.000 0.277 110 K C -2.108 174.311 176.600 -0.302 0.000 1.052 110 K CA -0.704 55.401 56.287 -0.304 0.000 1.114 110 K CB 0.422 32.663 32.500 -0.432 0.000 0.869 110 K HN 0.717 nan 8.250 nan 0.000 0.481 111 P HA 0.026 nan 4.420 nan 0.000 0.271 111 P C -0.197 176.948 177.300 -0.258 0.000 1.218 111 P CA -0.315 62.622 63.100 -0.271 0.000 0.780 111 P CB 0.846 32.392 31.700 -0.257 0.000 0.901 112 G N 1.753 110.390 108.800 -0.272 0.000 2.467 112 G HA2 0.263 4.223 3.960 -0.001 0.000 0.257 112 G HA3 0.263 4.223 3.960 -0.001 0.000 0.257 112 G C -0.124 174.673 174.900 -0.170 0.000 1.227 112 G CA -0.547 44.427 45.100 -0.210 0.000 0.835 112 G HN 0.375 nan 8.290 nan 0.000 0.556 113 V N 1.461 121.315 119.914 -0.100 0.000 2.625 113 V HA 0.122 4.242 4.120 -0.001 0.000 0.305 113 V C 1.027 177.096 176.094 -0.041 0.000 1.055 113 V CA 0.489 62.764 62.300 -0.042 0.000 1.209 113 V CB 0.136 31.947 31.823 -0.020 0.000 0.877 113 V HN 0.731 nan 8.190 nan 0.000 0.489 114 V N 3.724 123.647 119.914 0.014 0.000 3.166 114 V HA 0.784 4.903 4.120 -0.001 0.000 0.317 114 V C -0.306 175.823 176.094 0.058 0.000 1.136 114 V CA -1.090 61.229 62.300 0.030 0.000 1.035 114 V CB 2.474 34.327 31.823 0.050 0.000 1.110 114 V HN 0.707 nan 8.190 nan 0.000 0.450 115 N N 2.009 120.740 118.700 0.052 0.000 2.404 115 N HA 0.473 5.213 4.740 -0.001 0.000 0.297 115 N C -0.459 175.068 175.510 0.029 0.000 1.163 115 N CA -0.513 52.557 53.050 0.033 0.000 0.864 115 N CB 1.219 39.718 38.487 0.020 0.000 1.247 115 N HN 1.057 nan 8.380 nan 0.000 0.510 116 N N -0.292 118.410 118.700 0.003 0.000 2.322 116 N HA 0.165 4.904 4.740 -0.001 0.000 0.270 116 N C 0.658 176.163 175.510 -0.009 0.000 1.286 116 N CA -0.026 53.014 53.050 -0.017 0.000 0.948 116 N CB -0.131 38.330 38.487 -0.043 0.000 1.164 116 N HN 0.440 nan 8.380 nan 0.000 0.551 117 A N -0.847 121.960 122.820 -0.020 0.000 1.969 117 A HA 0.123 4.443 4.320 -0.001 0.000 0.218 117 A C 1.865 179.445 177.584 -0.008 0.000 1.169 117 A CA 1.767 53.796 52.037 -0.014 0.000 0.635 117 A CB -1.165 17.821 19.000 -0.023 0.000 0.810 117 A HN 0.879 nan 8.150 nan 0.000 0.445 118 A N -1.636 121.178 122.820 -0.010 0.000 2.337 118 A HA 0.444 4.763 4.320 -0.001 0.000 0.227 118 A C 1.695 179.277 177.584 -0.003 0.000 1.259 118 A CA 0.989 53.022 52.037 -0.006 0.000 0.870 118 A CB -1.076 17.919 19.000 -0.008 0.000 0.927 118 A HN 1.775 nan 8.150 nan 0.000 0.497 119 G N -1.133 107.666 108.800 -0.001 0.000 2.196 119 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.268 119 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.268 119 G C 0.309 175.210 174.900 0.001 0.000 0.975 119 G CA 0.445 45.546 45.100 0.002 0.000 0.648 119 G HN 0.806 nan 8.290 nan 0.000 0.538 120 V N 3.054 122.967 119.914 -0.002 0.000 2.530 120 V HA 0.434 4.554 4.120 -0.001 0.000 0.282 120 V C -0.951 175.143 176.094 0.001 0.000 1.048 120 V CA -1.049 61.249 62.300 -0.003 0.000 0.997 120 V CB 1.417 33.235 31.823 -0.008 0.000 0.987 120 V HN 0.260 nan 8.190 nan 0.000 0.477 121 P HA 0.375 nan 4.420 nan 0.000 0.279 121 P C -0.891 176.420 177.300 0.019 0.000 1.252 121 P CA -0.694 62.415 63.100 0.015 0.000 0.811 121 P CB 1.239 32.948 31.700 0.015 0.000 1.035 122 M N 1.058 120.682 119.600 0.039 0.000 2.436 122 M HA 0.489 4.968 4.480 -0.001 0.000 0.331 122 M C 0.198 176.583 176.300 0.141 0.000 1.135 122 M CA -0.729 54.608 55.300 0.061 0.000 0.987 122 M CB 1.998 34.609 32.600 0.018 0.000 1.687 122 M HN 0.370 nan 8.290 nan 0.000 0.445 123 A N 4.270 127.224 122.820 0.224 0.000 2.445 123 A HA 0.439 4.758 4.320 -0.001 0.000 0.242 123 A C -2.397 175.402 177.584 0.358 0.000 1.075 123 A CA -1.175 51.036 52.037 0.292 0.000 0.777 123 A CB -0.805 18.401 19.000 0.342 0.000 1.013 123 A HN 0.482 nan 8.150 nan 0.000 0.493 124 P HA 0.037 nan 4.420 nan 0.000 0.255 124 P C -0.671 176.734 177.300 0.175 0.000 1.173 124 P CA 1.070 64.274 63.100 0.174 0.000 0.780 124 P CB -0.091 31.653 31.700 0.073 0.000 0.758 125 H N 2.637 121.578 119.070 -0.215 0.000 2.768 125 H HA 0.559 5.115 4.556 -0.001 0.000 0.371 125 H C -0.778 174.338 175.328 -0.353 0.000 1.151 125 H CA -1.329 54.342 56.048 -0.628 0.000 1.165 125 H CB 1.135 30.206 29.762 -1.152 0.000 1.722 125 H HN 0.161 nan 8.280 nan 0.000 0.543 126 I N 2.204 122.491 120.570 -0.471 0.000 2.359 126 I HA 0.121 4.291 4.170 -0.001 0.000 0.294 126 I C 0.018 176.071 176.117 -0.106 0.000 0.987 126 I CA -0.713 60.428 61.300 -0.265 0.000 1.225 126 I CB 1.088 38.962 38.000 -0.209 0.000 1.366 126 I HN 0.435 nan 8.210 nan 0.000 0.466 127 N N 7.426 126.167 118.700 0.068 0.000 2.444 127 N HA 0.449 5.189 4.740 -0.001 0.000 0.271 127 N C -0.745 174.882 175.510 0.196 0.000 1.069 127 N CA -0.116 53.062 53.050 0.213 0.000 0.965 127 N CB 1.791 40.485 38.487 0.345 0.000 1.092 127 N HN 0.394 nan 8.380 nan 0.000 0.476 128 I N 1.073 121.774 120.570 0.217 0.000 2.433 128 I HA 0.194 4.364 4.170 -0.001 0.000 0.292 128 I C 0.001 176.258 176.117 0.232 0.000 1.001 128 I CA -0.492 60.906 61.300 0.163 0.000 1.119 128 I CB 1.662 39.742 38.000 0.134 0.000 1.289 128 I HN 0.214 nan 8.210 nan 0.000 0.438 129 S N 6.329 122.106 115.700 0.129 0.000 2.449 129 S HA 0.581 5.051 4.470 -0.001 0.000 0.310 129 S C -0.762 173.725 174.600 -0.188 0.000 1.096 129 S CA -0.470 57.736 58.200 0.010 0.000 1.095 129 S CB 1.569 64.824 63.200 0.091 0.000 1.007 129 S HN 0.388 nan 8.310 nan 0.000 0.474 130 L N 4.348 125.372 121.223 -0.332 0.000 2.313 130 L HA 0.740 5.079 4.340 -0.001 0.000 0.283 130 L C -1.800 174.859 176.870 -0.351 0.000 1.013 130 L CA -0.206 54.489 54.840 -0.242 0.000 0.816 130 L CB 0.319 42.288 42.059 -0.149 0.000 1.236 130 L HN 0.506 nan 8.230 nan 0.000 0.419 131 F N 4.363 124.349 119.950 0.060 0.000 2.532 131 F HA 0.927 5.454 4.527 -0.001 0.000 0.321 131 F C 0.325 176.184 175.800 0.097 0.000 1.089 131 F CA -0.109 57.961 58.000 0.116 0.000 0.926 131 F CB 2.048 41.198 39.000 0.251 0.000 1.168 131 F HN 0.733 nan 8.300 nan 0.000 0.459 132 A N 1.824 124.774 122.820 0.217 0.000 2.515 132 A HA 0.621 4.941 4.320 -0.001 0.000 0.292 132 A C -1.110 176.501 177.584 0.045 0.000 1.065 132 A CA -1.177 50.930 52.037 0.117 0.000 0.641 132 A CB 1.130 20.181 19.000 0.085 0.000 1.306 132 A HN 0.868 nan 8.150 nan 0.000 0.441 133 R N 0.246 120.749 120.500 0.006 0.000 2.502 133 R HA 0.416 4.755 4.340 -0.001 0.000 0.292 133 R C 0.974 177.269 176.300 -0.010 0.000 0.998 133 R CA 1.457 57.540 56.100 -0.028 0.000 1.056 133 R CB -0.040 30.226 30.300 -0.057 0.000 0.939 133 R HN 2.524 nan 8.270 nan 0.000 0.411 134 G N 3.595 112.384 108.800 -0.018 0.000 2.241 134 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.244 134 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.244 134 G C 0.143 175.023 174.900 -0.032 0.000 0.998 134 G CA 0.120 45.209 45.100 -0.019 0.000 0.621 134 G HN 0.586 nan 8.290 nan 0.000 0.519 135 I N 2.172 122.723 120.570 -0.033 0.000 2.307 135 I HA 0.264 4.434 4.170 -0.001 0.000 0.289 135 I C 0.985 177.075 176.117 -0.046 0.000 1.021 135 I CA -0.925 60.334 61.300 -0.069 0.000 1.224 135 I CB 1.230 39.173 38.000 -0.094 0.000 1.376 135 I HN -0.033 nan 8.210 nan 0.000 0.470 136 N N 5.523 124.186 118.700 -0.062 0.000 2.244 136 N HA 0.038 4.778 4.740 -0.001 0.000 0.183 136 N C 0.257 175.749 175.510 -0.030 0.000 1.016 136 N CA 1.179 54.206 53.050 -0.040 0.000 0.866 136 N CB 0.570 39.031 38.487 -0.044 0.000 0.980 136 N HN 0.534 nan 8.380 nan 0.000 0.430 137 I N 1.469 121.984 120.570 -0.091 0.000 2.569 137 I HA 0.095 4.264 4.170 -0.001 0.000 0.290 137 I C -0.218 175.730 176.117 -0.281 0.000 1.088 137 I CA -0.918 60.308 61.300 -0.123 0.000 1.047 137 I CB 1.422 39.316 38.000 -0.178 0.000 1.237 137 I HN 0.116 nan 8.210 nan 0.000 0.421 138 H N 6.743 125.598 119.070 -0.358 0.000 2.913 138 H HA 0.217 4.773 4.556 -0.001 0.000 0.365 138 H C -1.288 173.608 175.328 -0.721 0.000 1.155 138 H CA -0.237 55.400 56.048 -0.685 0.000 1.417 138 H CB 0.499 29.478 29.762 -1.304 0.000 1.386 138 H HN 0.485 nan 8.280 nan 0.000 0.614 139 L N 2.273 123.064 121.223 -0.721 0.000 2.309 139 L HA 0.232 4.572 4.340 -0.001 0.000 0.282 139 L C 0.154 176.785 176.870 -0.398 0.000 1.036 139 L CA -0.703 53.721 54.840 -0.693 0.000 0.806 139 L CB 1.114 42.551 42.059 -1.035 0.000 1.220 139 L HN 0.548 nan 8.230 nan 0.000 0.429 140 H N 1.350 120.386 119.070 -0.056 0.000 2.476 140 H HA 0.474 5.030 4.556 -0.001 0.000 0.328 140 H C -0.448 175.146 175.328 0.445 0.000 1.073 140 H CA -0.115 56.056 56.048 0.205 0.000 1.229 140 H CB 2.166 32.045 29.762 0.195 0.000 1.432 140 H HN 0.499 nan 8.280 nan 0.000 0.477 141 T N 2.655 117.582 114.554 0.623 0.000 2.843 141 T HA 0.515 4.865 4.350 -0.001 0.000 0.302 141 T C -0.692 174.366 174.700 0.597 0.000 1.232 141 T CA -0.803 61.639 62.100 0.569 0.000 1.009 141 T CB 1.584 70.714 68.868 0.435 0.000 1.254 141 T HN 0.588 nan 8.240 nan 0.000 0.504 142 R N 1.552 122.438 120.500 0.643 0.000 2.664 142 R HA 0.631 4.971 4.340 -0.001 0.000 0.286 142 R C -0.837 175.485 176.300 0.036 0.000 0.967 142 R CA -0.864 55.407 56.100 0.285 0.000 0.933 142 R CB 1.902 32.292 30.300 0.150 0.000 1.146 142 R HN 0.510 nan 8.270 nan 0.000 0.468 143 L N 2.753 123.752 121.223 -0.373 0.000 2.307 143 L HA 0.463 4.803 4.340 -0.001 0.000 0.282 143 L C -1.364 175.007 176.870 -0.832 0.000 1.051 143 L CA -0.463 53.837 54.840 -0.899 0.000 0.804 143 L CB 0.573 42.008 42.059 -1.039 0.000 1.197 143 L HN 0.553 nan 8.230 nan 0.000 0.431 144 Y N 2.943 122.808 120.300 -0.726 0.000 2.602 144 Y HA 0.530 5.079 4.550 -0.001 0.000 0.342 144 Y C -0.738 174.700 175.900 -0.771 0.000 1.029 144 Y CA -0.450 57.292 58.100 -0.596 0.000 1.080 144 Y CB 1.955 40.302 38.460 -0.188 0.000 1.284 144 Y HN 0.343 nan 8.280 nan 0.000 0.485 145 F N 0.702 120.651 119.950 -0.002 0.000 2.450 145 F HA 0.237 4.763 4.527 -0.000 0.000 0.332 145 F C 1.015 176.831 175.800 0.026 0.000 1.093 145 F CA -1.199 56.705 58.000 -0.160 0.000 1.003 145 F CB 0.949 39.715 39.000 -0.390 0.000 1.151 145 F HN 0.560 nan 8.300 nan 0.000 0.474 146 D N 0.034 120.627 120.400 0.321 0.000 2.218 146 D HA -0.204 4.436 4.640 -0.001 0.000 0.204 146 D C 0.876 177.308 176.300 0.220 0.000 0.976 146 D CA 1.261 55.408 54.000 0.245 0.000 0.853 146 D CB -0.560 40.370 40.800 0.216 0.000 0.939 146 D HN 0.584 nan 8.370 nan 0.000 0.481 147 D N -0.053 120.514 120.400 0.278 0.000 2.336 147 D HA -0.053 4.587 4.640 -0.001 0.000 0.228 147 D C 0.258 176.630 176.300 0.120 0.000 1.120 147 D CA -0.019 54.087 54.000 0.177 0.000 0.839 147 D CB -0.252 40.660 40.800 0.186 0.000 0.932 147 D HN 0.165 nan 8.370 nan 0.000 0.509 148 E N 0.207 120.490 120.200 0.138 0.000 2.815 148 E HA 0.288 4.637 4.350 -0.001 0.000 0.211 148 E C 1.172 177.827 176.600 0.090 0.000 1.004 148 E CA -0.273 56.190 56.400 0.104 0.000 1.173 148 E CB 0.981 30.763 29.700 0.136 0.000 1.163 148 E HN 0.306 nan 8.360 nan 0.000 0.449 149 A N 0.704 123.568 122.820 0.073 0.000 1.997 149 A HA -0.298 4.022 4.320 -0.001 0.000 0.221 149 A C 2.104 179.704 177.584 0.027 0.000 1.172 149 A CA 1.606 53.670 52.037 0.046 0.000 0.645 149 A CB -0.144 18.881 19.000 0.042 0.000 0.813 149 A HN 0.233 nan 8.150 nan 0.000 0.454 150 Q N -0.997 118.820 119.800 0.028 0.000 2.062 150 Q HA 0.085 4.424 4.340 -0.001 0.000 0.196 150 Q C 2.488 178.499 176.000 0.018 0.000 0.967 150 Q CA 1.191 57.004 55.803 0.017 0.000 0.832 150 Q CB -0.365 28.380 28.738 0.012 0.000 0.899 150 Q HN 0.661 nan 8.270 nan 0.000 0.442 151 A N 1.631 124.471 122.820 0.034 0.000 1.908 151 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 151 A C 1.727 179.333 177.584 0.037 0.000 1.181 151 A CA 1.761 53.825 52.037 0.045 0.000 0.627 151 A CB -0.661 18.382 19.000 0.071 0.000 0.818 151 A HN 0.316 nan 8.150 nan 0.000 0.445 152 N N 0.719 119.440 118.700 0.034 0.000 2.149 152 N HA -0.146 4.594 4.740 -0.001 0.000 0.188 152 N C 1.740 177.206 175.510 -0.072 0.000 1.019 152 N CA 1.614 54.636 53.050 -0.046 0.000 0.857 152 N CB -0.646 37.807 38.487 -0.057 0.000 0.997 152 N HN 0.511 nan 8.380 nan 0.000 0.426 153 A N 1.046 123.845 122.820 -0.035 0.000 1.969 153 A HA -0.079 4.240 4.320 -0.001 0.000 0.218 153 A C 1.901 179.465 177.584 -0.033 0.000 1.169 153 A CA 1.210 53.226 52.037 -0.035 0.000 0.635 153 A CB -0.038 18.952 19.000 -0.017 0.000 0.810 153 A HN 0.091 nan 8.150 nan 0.000 0.445 154 K N -1.000 119.386 120.400 -0.022 0.000 2.393 154 K HA 0.095 4.414 4.320 -0.001 0.000 0.193 154 K C 0.443 177.032 176.600 -0.019 0.000 1.026 154 K CA -0.051 56.226 56.287 -0.016 0.000 1.064 154 K CB -1.009 31.489 32.500 -0.004 0.000 0.833 154 K HN 0.426 nan 8.250 nan 0.000 0.521 155 C N 4.851 124.133 119.300 -0.030 0.000 2.633 155 C HA 0.063 4.522 4.460 -0.001 0.000 0.415 155 C C -0.736 174.228 174.990 -0.043 0.000 1.393 155 C CA -1.436 57.567 59.018 -0.025 0.000 1.700 155 C CB 0.326 28.038 27.740 -0.047 0.000 2.541 155 C HN 0.293 nan 8.230 nan 0.000 0.603 156 P HA -0.067 nan 4.420 nan 0.000 0.226 156 P C 1.381 178.649 177.300 -0.054 0.000 1.153 156 P CA 1.215 64.290 63.100 -0.041 0.000 0.777 156 P CB 0.139 31.816 31.700 -0.038 0.000 0.794 157 V N -0.083 119.787 119.914 -0.074 0.000 2.374 157 V HA -0.101 4.018 4.120 -0.001 0.000 0.241 157 V C 2.467 178.525 176.094 -0.061 0.000 1.034 157 V CA 1.014 63.252 62.300 -0.102 0.000 1.037 157 V CB -1.042 30.671 31.823 -0.183 0.000 0.682 157 V HN -0.009 nan 8.190 nan 0.000 0.463 158 L N 0.914 122.076 121.223 -0.102 0.000 2.265 158 L HA -0.048 4.292 4.340 -0.001 0.000 0.215 158 L C 1.866 178.697 176.870 -0.065 0.000 1.117 158 L CA 1.616 56.372 54.840 -0.141 0.000 0.782 158 L CB -1.292 40.559 42.059 -0.346 0.000 0.914 158 L HN 0.366 nan 8.230 nan 0.000 0.441 159 N N -1.213 117.457 118.700 -0.051 0.000 2.467 159 N HA 0.014 4.753 4.740 -0.001 0.000 0.184 159 N C 1.633 177.143 175.510 0.000 0.000 1.106 159 N CA 0.336 53.371 53.050 -0.026 0.000 0.892 159 N CB 0.088 38.559 38.487 -0.028 0.000 0.969 159 N HN 0.321 nan 8.380 nan 0.000 0.454 160 L N 0.450 121.682 121.223 0.015 0.000 2.610 160 L HA 0.158 4.498 4.340 -0.001 0.000 0.232 160 L C 0.107 177.018 176.870 0.068 0.000 1.149 160 L CA 0.295 55.159 54.840 0.039 0.000 0.872 160 L CB 0.000 42.084 42.059 0.041 0.000 0.992 160 L HN 0.004 nan 8.230 nan 0.000 0.447 161 I N -0.135 120.476 120.570 0.068 0.000 2.291 161 I HA 0.003 4.173 4.170 -0.001 0.000 0.292 161 I C 1.309 177.443 176.117 0.029 0.000 1.064 161 I CA -0.115 61.225 61.300 0.067 0.000 1.269 161 I CB 1.110 39.154 38.000 0.073 0.000 1.418 161 I HN 0.101 nan 8.210 nan 0.000 0.485 162 E N 3.822 124.037 120.200 0.025 0.000 2.065 162 E HA -0.212 4.138 4.350 -0.001 0.000 0.201 162 E C 0.321 176.923 176.600 0.003 0.000 1.016 162 E CA 1.242 57.650 56.400 0.012 0.000 0.818 162 E CB 0.145 29.852 29.700 0.012 0.000 0.749 162 E HN 0.551 nan 8.360 nan 0.000 0.453 163 Q N 0.022 119.821 119.800 -0.001 0.000 2.294 163 Q HA 0.095 4.435 4.340 -0.001 0.000 0.257 163 Q C -1.902 174.090 176.000 -0.013 0.000 0.955 163 Q CA -1.689 54.109 55.803 -0.008 0.000 0.936 163 Q CB 1.061 29.792 28.738 -0.011 0.000 1.188 163 Q HN 0.088 nan 8.270 nan 0.000 0.420 164 P HA -0.140 nan 4.420 nan 0.000 0.218 164 P C 0.713 178.000 177.300 -0.021 0.000 1.149 164 P CA 1.039 64.127 63.100 -0.019 0.000 0.817 164 P CB 0.532 32.221 31.700 -0.018 0.000 0.785 165 Q N -0.180 119.608 119.800 -0.020 0.000 2.234 165 Q HA -0.125 4.215 4.340 -0.001 0.000 0.206 165 Q C 2.010 177.993 176.000 -0.028 0.000 0.980 165 Q CA 1.405 57.195 55.803 -0.022 0.000 0.869 165 Q CB -1.039 27.685 28.738 -0.023 0.000 0.912 165 Q HN 0.400 nan 8.270 nan 0.000 0.436 166 R N 0.186 120.667 120.500 -0.032 0.000 2.119 166 R HA 0.115 4.455 4.340 -0.001 0.000 0.222 166 R C 2.184 178.462 176.300 -0.037 0.000 1.088 166 R CA 0.590 56.663 56.100 -0.044 0.000 0.984 166 R CB -0.140 30.131 30.300 -0.050 0.000 0.884 166 R HN 0.230 nan 8.270 nan 0.000 0.447 167 R N 1.192 121.674 120.500 -0.030 0.000 2.127 167 R HA -0.128 4.211 4.340 -0.001 0.000 0.238 167 R C 1.930 178.213 176.300 -0.029 0.000 1.134 167 R CA 1.259 57.337 56.100 -0.037 0.000 0.975 167 R CB -0.135 30.127 30.300 -0.064 0.000 0.865 167 R HN 0.343 nan 8.270 nan 0.000 0.447 168 E N -0.244 119.944 120.200 -0.019 0.000 2.160 168 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 168 E C 1.865 178.486 176.600 0.035 0.000 0.991 168 E CA 1.762 58.163 56.400 0.003 0.000 0.810 168 E CB -0.049 29.651 29.700 -0.000 0.000 0.742 168 E HN 0.481 nan 8.360 nan 0.000 0.466 169 T N -0.974 113.589 114.554 0.016 0.000 2.977 169 T HA -0.078 4.272 4.350 -0.001 0.000 0.271 169 T C 1.569 176.362 174.700 0.154 0.000 1.105 169 T CA 0.615 62.730 62.100 0.024 0.000 1.116 169 T CB -0.138 68.684 68.868 -0.077 0.000 0.878 169 T HN 0.092 nan 8.240 nan 0.000 0.509 170 L N -0.197 121.131 121.223 0.176 0.000 2.611 170 L HA 0.463 4.802 4.340 -0.001 0.000 0.229 170 L C 0.246 177.272 176.870 0.260 0.000 1.137 170 L CA -0.137 54.899 54.840 0.327 0.000 0.901 170 L CB -0.088 42.158 42.059 0.312 0.000 1.098 170 L HN 0.251 nan 8.230 nan 0.000 0.456 171 I N 0.774 121.462 120.570 0.197 0.000 2.312 171 I HA 0.301 4.471 4.170 -0.001 0.000 0.290 171 I C 0.521 176.736 176.117 0.162 0.000 1.008 171 I CA -0.141 61.229 61.300 0.117 0.000 1.226 171 I CB 1.519 39.570 38.000 0.084 0.000 1.371 171 I HN -0.045 nan 8.210 nan 0.000 0.468 172 A N 5.430 128.280 122.820 0.050 0.000 2.328 172 A HA 0.663 4.983 4.320 -0.001 0.000 0.284 172 A C 0.302 178.063 177.584 0.296 0.000 1.160 172 A CA -0.589 51.548 52.037 0.167 0.000 0.818 172 A CB 0.291 19.291 19.000 0.001 0.000 1.087 172 A HN 0.686 nan 8.150 nan 0.000 0.504 173 K N 2.938 123.514 120.400 0.293 0.000 2.310 173 K HA 0.331 4.651 4.320 -0.001 0.000 0.290 173 K C 0.237 176.989 176.600 0.253 0.000 1.077 173 K CA -0.341 56.086 56.287 0.234 0.000 0.922 173 K CB 0.117 32.700 32.500 0.138 0.000 1.057 173 K HN 0.869 nan 8.250 nan 0.000 0.479 174 R N 1.551 122.183 120.500 0.220 0.000 2.489 174 R HA 0.394 4.734 4.340 -0.001 0.000 0.287 174 R C 0.005 176.236 176.300 -0.114 0.000 1.053 174 R CA 0.548 56.588 56.100 -0.099 0.000 1.036 174 R CB -0.215 29.998 30.300 -0.145 0.000 0.966 174 R HN 0.998 nan 8.270 nan 0.000 0.432 175 C N 0.630 119.818 119.300 -0.187 0.000 3.292 175 C HA 0.664 5.123 4.460 -0.001 0.000 0.369 175 C C -1.305 173.603 174.990 -0.138 0.000 1.664 175 C CA -1.098 57.856 59.018 -0.107 0.000 1.204 175 C CB 1.465 29.172 27.740 -0.056 0.000 1.978 175 C HN 0.797 nan 8.230 nan 0.000 0.435 176 E N -0.548 119.600 120.200 -0.087 0.000 2.343 176 E HA 0.716 5.065 4.350 -0.001 0.000 0.270 176 E C -1.624 174.949 176.600 -0.046 0.000 0.895 176 E CA -0.630 55.725 56.400 -0.076 0.000 0.767 176 E CB 2.376 32.039 29.700 -0.060 0.000 1.248 176 E HN 0.547 nan 8.360 nan 0.000 0.440 177 V N 2.491 122.386 119.914 -0.033 0.000 2.398 177 V HA 0.188 4.308 4.120 -0.001 0.000 0.282 177 V C -1.177 174.918 176.094 0.002 0.000 1.014 177 V CA -0.802 61.489 62.300 -0.014 0.000 0.838 177 V CB 1.039 32.853 31.823 -0.015 0.000 1.018 177 V HN 0.848 nan 8.190 nan 0.000 0.432 178 D N 3.888 124.289 120.400 0.001 0.000 2.746 178 D HA -0.137 4.503 4.640 -0.001 0.000 0.241 178 D C 1.359 177.661 176.300 0.004 0.000 1.140 178 D CA 1.339 55.343 54.000 0.007 0.000 0.707 178 D CB -0.836 39.975 40.800 0.020 0.000 1.034 178 D HN 1.282 nan 8.370 nan 0.000 0.423 179 G N -0.070 108.726 108.800 -0.007 0.000 2.352 179 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.295 179 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.295 179 G C 0.406 175.300 174.900 -0.011 0.000 0.991 179 G CA 1.069 46.161 45.100 -0.012 0.000 0.796 179 G HN 0.546 nan 8.290 nan 0.000 0.511 180 K N 0.995 121.393 120.400 -0.003 0.000 2.213 180 K HA 0.566 4.886 4.320 -0.001 0.000 0.270 180 K C 0.502 177.091 176.600 -0.018 0.000 1.002 180 K CA -0.475 55.818 56.287 0.010 0.000 0.868 180 K CB 0.648 33.173 32.500 0.042 0.000 1.093 180 K HN -0.018 nan 8.250 nan 0.000 0.454 181 T N 2.957 117.493 114.554 -0.030 0.000 2.867 181 T HA 0.433 4.783 4.350 -0.001 0.000 0.297 181 T C -0.297 174.352 174.700 -0.084 0.000 0.989 181 T CA 0.134 62.173 62.100 -0.100 0.000 1.159 181 T CB 0.479 69.283 68.868 -0.106 0.000 0.928 181 T HN 0.625 nan 8.240 nan 0.000 0.538 182 A N 3.374 126.086 122.820 -0.180 0.000 2.469 182 A HA 0.808 5.127 4.320 -0.001 0.000 0.299 182 A C -1.641 175.780 177.584 -0.272 0.000 1.098 182 A CA -0.850 51.126 52.037 -0.103 0.000 0.737 182 A CB 1.321 20.285 19.000 -0.061 0.000 1.312 182 A HN 0.790 nan 8.150 nan 0.000 0.414 183 Y N -0.052 120.284 120.300 0.061 0.000 2.442 183 Y HA 0.600 5.149 4.550 -0.000 0.000 0.344 183 Y C 0.247 176.173 175.900 0.044 0.000 0.976 183 Y CA -0.490 57.665 58.100 0.092 0.000 1.040 183 Y CB 2.133 40.697 38.460 0.172 0.000 1.228 183 Y HN 0.767 nan 8.280 nan 0.000 0.451 184 R N 3.605 124.247 120.500 0.237 0.000 2.295 184 R HA 0.437 4.777 4.340 -0.001 0.000 0.324 184 R C -2.007 174.445 176.300 0.253 0.000 0.968 184 R CA -0.510 55.666 56.100 0.127 0.000 0.837 184 R CB 0.592 30.923 30.300 0.052 0.000 1.133 184 R HN 0.611 nan 8.270 nan 0.000 0.450 185 F N 4.692 124.651 119.950 0.016 0.000 2.347 185 F HA 0.361 4.887 4.527 -0.001 0.000 0.366 185 F C -1.011 174.883 175.800 0.157 0.000 1.107 185 F CA -1.226 56.845 58.000 0.119 0.000 1.058 185 F CB 1.035 40.171 39.000 0.227 0.000 1.236 185 F HN 0.501 nan 8.300 nan 0.000 0.456 186 D N 6.771 127.096 120.400 -0.125 0.000 2.232 186 D HA 0.350 4.990 4.640 -0.001 0.000 0.242 186 D C -0.052 176.036 176.300 -0.353 0.000 1.093 186 D CA 0.080 54.005 54.000 -0.125 0.000 0.845 186 D CB 1.977 42.817 40.800 0.067 0.000 1.124 186 D HN 0.417 nan 8.370 nan 0.000 0.467 187 I N 2.985 123.430 120.570 -0.208 0.000 2.304 187 I HA 0.226 4.395 4.170 -0.001 0.000 0.291 187 I C 0.642 176.797 176.117 0.062 0.000 1.018 187 I CA -0.527 60.663 61.300 -0.183 0.000 1.260 187 I CB 0.797 38.750 38.000 -0.077 0.000 1.390 187 I HN -0.034 nan 8.210 nan 0.000 0.475 188 R N 6.377 126.888 120.500 0.019 0.000 2.255 188 R HA 0.418 4.758 4.340 -0.001 0.000 0.326 188 R C 0.557 176.953 176.300 0.161 0.000 0.986 188 R CA -0.483 55.679 56.100 0.103 0.000 0.847 188 R CB 1.829 32.134 30.300 0.007 0.000 1.111 188 R HN 0.673 nan 8.270 nan 0.000 0.452 189 I N 0.795 121.504 120.570 0.230 0.000 2.584 189 I HA -0.098 4.072 4.170 -0.001 0.000 0.255 189 I C 0.970 177.235 176.117 0.247 0.000 1.145 189 I CA 1.059 62.558 61.300 0.332 0.000 1.462 189 I CB 0.278 38.365 38.000 0.146 0.000 1.102 189 I HN 0.502 nan 8.210 nan 0.000 0.433 190 Q N -0.311 119.564 119.800 0.126 0.000 2.416 190 Q HA 0.498 4.838 4.340 -0.001 0.000 0.281 190 Q C -0.387 175.633 176.000 0.033 0.000 1.067 190 Q CA 0.007 55.854 55.803 0.074 0.000 0.809 190 Q CB 2.348 31.112 28.738 0.044 0.000 1.418 190 Q HN 0.255 nan 8.270 nan 0.000 0.411 191 G N 1.921 110.727 108.800 0.010 0.000 2.445 191 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.212 191 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.212 191 G C -1.007 173.874 174.900 -0.032 0.000 1.217 191 G CA -0.161 44.930 45.100 -0.016 0.000 1.002 191 G HN 0.674 nan 8.290 nan 0.000 0.574 192 E N 1.634 121.805 120.200 -0.048 0.000 2.257 192 E HA 0.429 4.779 4.350 -0.001 0.000 0.278 192 E C 1.146 177.703 176.600 -0.072 0.000 1.049 192 E CA 0.822 57.188 56.400 -0.057 0.000 0.876 192 E CB -0.051 29.612 29.700 -0.062 0.000 1.035 192 E HN 2.382 nan 8.360 nan 0.000 0.419 193 G N 4.258 113.018 108.800 -0.067 0.000 2.160 193 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.244 193 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.244 193 G C 0.118 174.962 174.900 -0.092 0.000 1.022 193 G CA 0.438 45.492 45.100 -0.078 0.000 0.741 193 G HN 0.671 nan 8.290 nan 0.000 0.508 194 E N 1.056 121.208 120.200 -0.082 0.000 2.558 194 E HA 0.262 4.612 4.350 -0.001 0.000 0.255 194 E C 0.922 177.392 176.600 -0.218 0.000 0.968 194 E CA 0.485 56.827 56.400 -0.096 0.000 0.939 194 E CB 0.245 29.918 29.700 -0.045 0.000 0.921 194 E HN 0.283 nan 8.360 nan 0.000 0.477 195 T N 2.894 117.228 114.554 -0.367 0.000 2.932 195 T HA 0.042 4.392 4.350 -0.001 0.000 0.312 195 T C 0.040 174.230 174.700 -0.851 0.000 1.071 195 T CA -0.615 61.125 62.100 -0.601 0.000 1.128 195 T CB 0.917 69.259 68.868 -0.877 0.000 0.984 195 T HN 0.249 nan 8.240 nan 0.000 0.549 196 V N 3.143 122.678 119.914 -0.632 0.000 2.686 196 V HA 0.346 4.466 4.120 -0.001 0.000 0.295 196 V C -0.398 175.156 176.094 -0.900 0.000 1.055 196 V CA 0.032 61.968 62.300 -0.607 0.000 1.050 196 V CB 0.197 31.762 31.823 -0.430 0.000 0.984 196 V HN 0.636 nan 8.190 nan 0.000 0.482 197 F N 3.757 123.460 119.950 -0.413 0.000 2.546 197 F HA 0.683 5.209 4.527 -0.000 0.000 0.320 197 F C -0.244 175.224 175.800 -0.554 0.000 1.076 197 F CA -0.792 56.944 58.000 -0.439 0.000 0.928 197 F CB 1.454 40.333 39.000 -0.202 0.000 1.189 197 F HN 0.241 nan 8.300 nan 0.000 0.465 198 F N 0.446 120.609 119.950 0.355 0.000 2.450 198 F HA 0.493 5.019 4.527 -0.001 0.000 0.328 198 F C -0.069 175.828 175.800 0.162 0.000 1.068 198 F CA -0.931 57.234 58.000 0.275 0.000 1.007 198 F CB 0.975 40.212 39.000 0.395 0.000 1.251 198 F HN 0.271 nan 8.300 nan 0.000 0.492 199 D N 0.339 120.957 120.400 0.363 0.000 2.619 199 D HA 0.628 5.268 4.640 -0.001 0.000 0.241 199 D C -1.124 175.293 176.300 0.194 0.000 1.087 199 D CA -0.115 53.940 54.000 0.092 0.000 0.851 199 D CB 1.624 42.476 40.800 0.087 0.000 1.474 199 D HN 0.330 nan 8.370 nan 0.000 0.478 200 F N 0.000 119.984 119.950 0.057 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 58.001 58.000 0.001 0.000 1.383 200 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574