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 2ark_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXGKVLVIY DTRTGNTKKX AELVAEGARS LEGTEVRLKH VDEATKEDVL DATA SEQUENCE WADGLAVGSP TNXGLVSWKX KRFFDDVLGD LWGEIDGKIA CAFSSSGGWG DATA SEQUENCE GGNEVACXSI LTXLXNFGFL VFGVTDYVGK KFTLHYGAVV AGEPRSEEEK DATA SEQUENCE EACRRLGRRL AEWVAIFVDG RKELLEKIRK DPARFV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.503 175.510 -0.011 0.000 1.280 -1 N CA 0.000 53.045 53.050 -0.007 0.000 0.885 -1 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 3 K N 0.923 121.149 120.400 -0.289 0.000 2.483 3 K HA 0.625 4.945 4.320 -0.000 0.000 0.256 3 K C -0.744 175.636 176.600 -0.368 0.000 0.961 3 K CA -0.634 55.285 56.287 -0.613 0.000 0.873 3 K CB 2.547 34.237 32.500 -1.349 0.000 1.107 3 K HN 0.296 nan 8.250 nan 0.000 0.432 4 V N 4.271 124.165 119.914 -0.034 0.000 2.540 4 V HA 0.373 4.493 4.120 -0.000 0.000 0.302 4 V C -0.626 175.689 176.094 0.368 0.000 1.035 4 V CA -0.946 61.438 62.300 0.140 0.000 0.873 4 V CB 1.855 33.755 31.823 0.127 0.000 0.992 4 V HN 0.658 nan 8.190 nan 0.000 0.428 5 L N 5.541 126.952 121.223 0.314 0.000 2.287 5 L HA 0.604 4.944 4.340 -0.000 0.000 0.287 5 L C -0.896 176.110 176.870 0.227 0.000 1.022 5 L CA -0.477 54.543 54.840 0.299 0.000 0.814 5 L CB 1.788 44.009 42.059 0.270 0.000 1.217 5 L HN 0.441 nan 8.230 nan 0.000 0.420 6 V N 6.943 126.985 119.914 0.214 0.000 2.350 6 V HA 0.389 4.508 4.120 -0.000 0.000 0.276 6 V C 0.178 176.426 176.094 0.255 0.000 1.028 6 V CA -0.338 62.116 62.300 0.256 0.000 0.860 6 V CB 1.686 33.651 31.823 0.236 0.000 0.990 6 V HN 0.570 nan 8.190 nan 0.000 0.453 7 I N 6.860 127.563 120.570 0.221 0.000 2.530 7 I HA 0.732 4.902 4.170 -0.000 0.000 0.297 7 I C -1.211 174.946 176.117 0.068 0.000 1.011 7 I CA -0.692 60.635 61.300 0.044 0.000 1.107 7 I CB 1.909 39.848 38.000 -0.101 0.000 1.285 7 I HN 0.796 nan 8.210 nan 0.000 0.436 8 Y N 4.300 124.508 120.300 -0.154 0.000 2.638 8 Y HA 0.722 5.272 4.550 -0.000 0.000 0.335 8 Y C -1.833 173.853 175.900 -0.358 0.000 1.155 8 Y CA -1.096 56.880 58.100 -0.207 0.000 1.046 8 Y CB 1.087 39.544 38.460 -0.004 0.000 1.303 8 Y HN 0.473 nan 8.280 nan 0.000 0.460 9 D N -0.303 119.982 120.400 -0.192 0.000 2.533 9 D HA 0.720 5.360 4.640 -0.000 0.000 0.247 9 D C -1.521 174.814 176.300 0.059 0.000 1.056 9 D CA -0.116 53.715 54.000 -0.283 0.000 1.054 9 D CB 2.699 43.316 40.800 -0.305 0.000 1.400 9 D HN 0.859 nan 8.370 nan 0.000 0.533 10 T N -0.195 114.417 114.554 0.096 0.000 3.087 10 T HA 0.272 4.622 4.350 -0.000 0.000 0.351 10 T C -0.144 174.604 174.700 0.080 0.000 1.520 10 T CA -0.497 61.683 62.100 0.133 0.000 1.111 10 T CB 1.348 70.367 68.868 0.252 0.000 1.353 10 T HN 0.445 nan 8.240 nan 0.000 0.481 11 R N 1.313 121.837 120.500 0.041 0.000 2.123 11 R HA 0.146 4.486 4.340 -0.000 0.000 0.209 11 R C 1.489 177.806 176.300 0.028 0.000 1.078 11 R CA 1.509 57.624 56.100 0.025 0.000 1.028 11 R CB 0.045 30.353 30.300 0.013 0.000 0.939 11 R HN 0.679 nan 8.270 nan 0.000 0.463 12 T N -4.913 109.657 114.554 0.027 0.000 3.016 12 T HA 0.341 4.691 4.350 -0.000 0.000 0.271 12 T C 0.985 175.698 174.700 0.021 0.000 0.968 12 T CA 0.285 62.397 62.100 0.019 0.000 0.891 12 T CB 1.459 70.332 68.868 0.009 0.000 1.149 12 T HN 0.358 nan 8.240 nan 0.000 0.524 13 G N 1.720 110.541 108.800 0.035 0.000 2.229 13 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.189 13 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.189 13 G C 0.895 175.801 174.900 0.009 0.000 1.000 13 G CA 0.147 45.267 45.100 0.033 0.000 0.663 13 G HN 0.355 nan 8.290 nan 0.000 0.493 14 N N 0.828 119.533 118.700 0.008 0.000 2.120 14 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 14 N C 2.136 177.650 175.510 0.007 0.000 1.024 14 N CA 1.956 55.005 53.050 -0.002 0.000 0.852 14 N CB -0.440 38.042 38.487 -0.007 0.000 1.003 14 N HN 0.468 nan 8.380 nan 0.000 0.424 15 T N 0.985 115.559 114.554 0.032 0.000 2.951 15 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 15 T C 1.834 176.526 174.700 -0.014 0.000 1.073 15 T CA 0.714 62.864 62.100 0.085 0.000 1.134 15 T CB 0.193 69.111 68.868 0.082 0.000 0.884 15 T HN 0.315 nan 8.240 nan 0.000 0.479 16 K N 1.040 121.352 120.400 -0.147 0.000 2.063 16 K HA -0.097 4.222 4.320 -0.000 0.000 0.208 16 K C 0.871 177.287 176.600 -0.305 0.000 1.048 16 K CA 1.110 57.105 56.287 -0.487 0.000 0.928 16 K CB 0.034 32.399 32.500 -0.225 0.000 0.713 16 K HN 0.051 nan 8.250 nan 0.000 0.442 20 E N 0.621 120.694 120.200 -0.211 0.000 2.106 20 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 20 E C 1.636 178.162 176.600 -0.123 0.000 0.984 20 E CA 1.445 57.766 56.400 -0.131 0.000 0.806 20 E CB -0.161 29.472 29.700 -0.112 0.000 0.750 20 E HN 0.676 nan 8.360 nan 0.000 0.458 21 L N 0.180 121.308 121.223 -0.159 0.000 2.109 21 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 21 L C 2.330 179.102 176.870 -0.164 0.000 1.086 21 L CA 0.414 55.168 54.840 -0.143 0.000 0.760 21 L CB -0.208 41.770 42.059 -0.135 0.000 0.910 21 L HN 0.040 nan 8.230 nan 0.000 0.437 22 V N 0.233 119.994 119.914 -0.255 0.000 2.261 22 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 22 V C 2.813 178.839 176.094 -0.113 0.000 1.047 22 V CA 1.886 64.036 62.300 -0.249 0.000 1.015 22 V CB -1.053 30.487 31.823 -0.471 0.000 0.642 22 V HN 0.478 nan 8.190 nan 0.000 0.446 23 A N 0.820 123.593 122.820 -0.079 0.000 1.917 23 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 23 A C 2.242 179.816 177.584 -0.017 0.000 1.182 23 A CA 2.324 54.355 52.037 -0.011 0.000 0.633 23 A CB -0.565 18.442 19.000 0.012 0.000 0.819 23 A HN 0.827 nan 8.150 nan 0.000 0.448 24 E N -0.709 119.466 120.200 -0.042 0.000 2.158 24 E HA 0.082 4.432 4.350 -0.000 0.000 0.191 24 E C 1.919 178.496 176.600 -0.038 0.000 0.982 24 E CA 0.946 57.326 56.400 -0.035 0.000 0.823 24 E CB -0.732 28.943 29.700 -0.042 0.000 0.766 24 E HN 0.344 nan 8.360 nan 0.000 0.468 25 G N 1.338 110.107 108.800 -0.053 0.000 2.446 25 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.217 25 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.217 25 G C 1.793 176.671 174.900 -0.037 0.000 1.168 25 G CA 1.155 46.224 45.100 -0.052 0.000 0.771 25 G HN 0.450 nan 8.290 nan 0.000 0.551 26 A N 0.567 123.376 122.820 -0.019 0.000 1.902 26 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 26 A C 2.410 179.997 177.584 0.005 0.000 1.181 26 A CA 1.575 53.614 52.037 0.003 0.000 0.623 26 A CB -0.384 18.638 19.000 0.036 0.000 0.818 26 A HN 0.348 nan 8.150 nan 0.000 0.443 27 R N 0.116 120.621 120.500 0.007 0.000 2.189 27 R HA -0.089 4.251 4.340 -0.000 0.000 0.223 27 R C 2.447 178.744 176.300 -0.004 0.000 1.092 27 R CA 1.245 57.352 56.100 0.011 0.000 0.989 27 R CB -0.283 30.025 30.300 0.013 0.000 0.876 27 R HN 0.744 nan 8.270 nan 0.000 0.457 28 S N 0.355 116.045 115.700 -0.018 0.000 2.423 28 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 28 S C 1.061 175.644 174.600 -0.029 0.000 1.014 28 S CA 0.429 58.614 58.200 -0.026 0.000 0.965 28 S CB -0.050 63.128 63.200 -0.036 0.000 0.785 28 S HN 0.207 nan 8.310 nan 0.000 0.495 29 L N 2.730 123.934 121.223 -0.030 0.000 2.325 29 L HA 0.339 4.679 4.340 -0.000 0.000 0.284 29 L C 0.165 177.022 176.870 -0.021 0.000 1.089 29 L CA -0.319 54.500 54.840 -0.035 0.000 0.836 29 L CB 0.796 42.828 42.059 -0.045 0.000 1.184 29 L HN 0.332 nan 8.230 nan 0.000 0.444 30 E N 3.731 123.919 120.200 -0.020 0.000 2.529 30 E HA 0.132 4.482 4.350 -0.000 0.000 0.259 30 E C 0.937 177.531 176.600 -0.009 0.000 0.966 30 E CA 1.178 57.570 56.400 -0.012 0.000 0.937 30 E CB 0.347 30.038 29.700 -0.015 0.000 0.923 30 E HN 0.786 nan 8.360 nan 0.000 0.468 31 G N 3.348 112.149 108.800 0.000 0.000 2.132 31 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.234 31 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.234 31 G C 0.120 175.024 174.900 0.007 0.000 0.989 31 G CA 0.263 45.365 45.100 0.004 0.000 0.676 31 G HN 0.633 nan 8.290 nan 0.000 0.522 32 T N 0.787 115.350 114.554 0.014 0.000 2.770 32 T HA 0.479 4.828 4.350 -0.000 0.000 0.297 32 T C 0.025 174.765 174.700 0.066 0.000 0.997 32 T CA -0.239 61.875 62.100 0.024 0.000 0.949 32 T CB 1.716 70.593 68.868 0.015 0.000 0.941 32 T HN 0.425 nan 8.240 nan 0.000 0.457 33 E N 3.210 123.472 120.200 0.104 0.000 2.259 33 E HA 0.388 4.738 4.350 -0.000 0.000 0.281 33 E C -0.927 175.863 176.600 0.317 0.000 1.037 33 E CA -0.474 56.057 56.400 0.218 0.000 0.854 33 E CB 0.576 30.480 29.700 0.339 0.000 1.051 33 E HN 0.295 nan 8.360 nan 0.000 0.409 34 V N 4.898 124.970 119.914 0.264 0.000 2.604 34 V HA 0.467 4.586 4.120 -0.000 0.000 0.305 34 V C -0.292 175.911 176.094 0.181 0.000 1.043 34 V CA -0.821 61.627 62.300 0.248 0.000 0.888 34 V CB 1.816 33.720 31.823 0.136 0.000 0.995 34 V HN 0.655 nan 8.190 nan 0.000 0.429 35 R N 2.858 123.462 120.500 0.173 0.000 2.437 35 R HA 0.707 5.047 4.340 -0.000 0.000 0.310 35 R C -1.413 174.930 176.300 0.072 0.000 0.955 35 R CA -0.541 55.555 56.100 -0.006 0.000 0.851 35 R CB 1.562 31.733 30.300 -0.215 0.000 1.161 35 R HN 0.614 nan 8.270 nan 0.000 0.446 36 L N 4.017 125.276 121.223 0.059 0.000 2.319 36 L HA 0.551 4.891 4.340 -0.000 0.000 0.281 36 L C -1.349 175.594 176.870 0.123 0.000 1.005 36 L CA -0.118 54.800 54.840 0.130 0.000 0.828 36 L CB 1.076 43.214 42.059 0.132 0.000 1.227 36 L HN 0.473 nan 8.230 nan 0.000 0.415 37 K N 3.886 124.353 120.400 0.111 0.000 2.468 37 K HA 0.327 4.647 4.320 -0.000 0.000 0.252 37 K C -1.000 175.384 176.600 -0.361 0.000 0.932 37 K CA -0.787 55.471 56.287 -0.048 0.000 0.794 37 K CB 1.990 34.420 32.500 -0.116 0.000 1.241 37 K HN 0.640 nan 8.250 nan 0.000 0.428 38 H N 1.795 120.505 119.070 -0.600 0.000 2.771 38 H HA 0.007 4.563 4.556 -0.000 0.000 0.364 38 H C 1.156 176.116 175.328 -0.613 0.000 1.133 38 H CA 0.303 55.774 56.048 -0.962 0.000 1.423 38 H CB 1.183 30.617 29.762 -0.545 0.000 1.425 38 H HN 0.382 nan 8.280 nan 0.000 0.606 39 V N 2.166 121.437 119.914 -1.071 0.000 2.380 39 V HA -0.257 3.863 4.120 -0.000 0.000 0.251 39 V C 1.689 177.554 176.094 -0.382 0.000 1.063 39 V CA 2.041 63.885 62.300 -0.760 0.000 1.055 39 V CB -0.440 30.987 31.823 -0.661 0.000 0.657 39 V HN 0.657 nan 8.190 nan 0.000 0.455 40 D N 0.863 121.210 120.400 -0.088 0.000 2.218 40 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 40 D C 2.159 178.462 176.300 0.005 0.000 0.976 40 D CA 1.695 55.725 54.000 0.051 0.000 0.853 40 D CB -0.116 40.770 40.800 0.143 0.000 0.939 40 D HN 0.900 nan 8.370 nan 0.000 0.481 41 E N -0.324 119.854 120.200 -0.037 0.000 2.489 41 E HA 0.299 4.649 4.350 -0.000 0.000 0.204 41 E C 0.435 176.997 176.600 -0.063 0.000 1.006 41 E CA -0.287 56.089 56.400 -0.040 0.000 0.936 41 E CB 0.429 30.107 29.700 -0.037 0.000 1.002 41 E HN 0.010 nan 8.360 nan 0.000 0.488 42 A N 1.829 124.565 122.820 -0.140 0.000 2.407 42 A HA 0.380 4.700 4.320 -0.000 0.000 0.248 42 A C 0.414 178.052 177.584 0.089 0.000 1.082 42 A CA 0.261 52.214 52.037 -0.140 0.000 0.785 42 A CB 0.386 19.095 19.000 -0.485 0.000 1.020 42 A HN 0.341 nan 8.150 nan 0.000 0.489 43 T N -0.901 113.730 114.554 0.128 0.000 2.924 43 T HA 0.422 4.771 4.350 -0.000 0.000 0.291 43 T C 0.905 175.716 174.700 0.184 0.000 1.045 43 T CA -0.526 61.672 62.100 0.163 0.000 1.015 43 T CB 1.497 70.403 68.868 0.063 0.000 1.103 43 T HN 0.678 nan 8.240 nan 0.000 0.496 44 K N 0.499 120.947 120.400 0.080 0.000 2.071 44 K HA -0.297 4.022 4.320 -0.000 0.000 0.217 44 K C 1.747 178.383 176.600 0.059 0.000 1.054 44 K CA 2.473 58.766 56.287 0.009 0.000 0.937 44 K CB -0.244 32.247 32.500 -0.016 0.000 0.719 44 K HN 0.727 nan 8.250 nan 0.000 0.454 45 E N 0.581 120.819 120.200 0.064 0.000 2.153 45 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 45 E C 1.631 178.305 176.600 0.123 0.000 0.988 45 E CA 1.327 57.776 56.400 0.081 0.000 0.811 45 E CB -0.078 29.652 29.700 0.050 0.000 0.746 45 E HN 0.360 nan 8.360 nan 0.000 0.466 46 D N -0.360 120.100 120.400 0.099 0.000 2.144 46 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 46 D C 1.871 178.324 176.300 0.256 0.000 0.984 46 D CA 0.815 54.891 54.000 0.126 0.000 0.834 46 D CB 0.007 40.837 40.800 0.051 0.000 0.955 46 D HN 0.078 nan 8.370 nan 0.000 0.465 47 V N 1.080 121.103 119.914 0.182 0.000 2.379 47 V HA -0.166 3.953 4.120 -0.000 0.000 0.245 47 V C 2.640 178.814 176.094 0.133 0.000 1.044 47 V CA 0.894 63.283 62.300 0.148 0.000 1.036 47 V CB -0.367 31.506 31.823 0.083 0.000 0.664 47 V HN 0.157 nan 8.190 nan 0.000 0.453 48 L N -1.318 119.989 121.223 0.139 0.000 2.083 48 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 48 L C 2.295 179.255 176.870 0.149 0.000 1.083 48 L CA 2.096 57.008 54.840 0.120 0.000 0.752 48 L CB -0.488 41.638 42.059 0.112 0.000 0.899 48 L HN 0.566 nan 8.230 nan 0.000 0.433 49 W N 1.167 122.472 121.300 0.009 0.000 2.388 49 W HA 0.016 4.676 4.660 -0.000 0.000 0.294 49 W C 1.387 177.909 176.519 0.003 0.000 1.212 49 W CA 0.582 57.932 57.345 0.009 0.000 1.271 49 W CB 0.003 29.471 29.460 0.014 0.000 1.126 49 W HN -0.008 nan 8.180 nan 0.000 0.535 50 A N 1.666 124.541 122.820 0.091 0.000 2.450 50 A HA 0.068 4.388 4.320 -0.000 0.000 0.255 50 A C 0.945 178.394 177.584 -0.226 0.000 1.096 50 A CA 0.337 52.274 52.037 -0.166 0.000 0.778 50 A CB 0.167 19.243 19.000 0.126 0.000 1.031 50 A HN 0.373 nan 8.150 nan 0.000 0.494 51 D N 1.941 122.167 120.400 -0.290 0.000 2.162 51 D HA 0.064 4.703 4.640 -0.000 0.000 0.203 51 D C 0.946 177.176 176.300 -0.118 0.000 0.967 51 D CA 1.752 55.643 54.000 -0.182 0.000 0.840 51 D CB 0.194 40.899 40.800 -0.159 0.000 0.972 51 D HN 0.660 nan 8.370 nan 0.000 0.482 52 G N 0.055 108.814 108.800 -0.069 0.000 2.638 52 G HA2 0.547 4.507 3.960 -0.000 0.000 0.302 52 G HA3 0.547 4.507 3.960 -0.000 0.000 0.302 52 G C -1.487 173.451 174.900 0.063 0.000 1.365 52 G CA -0.452 44.662 45.100 0.023 0.000 0.987 52 G HN -0.064 nan 8.290 nan 0.000 0.495 53 L N 1.030 122.309 121.223 0.094 0.000 2.365 53 L HA 0.791 5.131 4.340 -0.000 0.000 0.273 53 L C 0.361 177.354 176.870 0.205 0.000 1.000 53 L CA -0.682 54.251 54.840 0.154 0.000 0.819 53 L CB 2.259 44.414 42.059 0.161 0.000 1.284 53 L HN 0.726 nan 8.230 nan 0.000 0.418 54 A N 2.991 125.954 122.820 0.238 0.000 2.303 54 A HA 0.838 5.157 4.320 -0.000 0.000 0.320 54 A C -1.036 176.750 177.584 0.336 0.000 1.192 54 A CA -0.546 51.673 52.037 0.303 0.000 0.821 54 A CB 1.162 20.362 19.000 0.334 0.000 1.188 54 A HN 0.400 nan 8.150 nan 0.000 0.492 55 V N 2.371 122.404 119.914 0.199 0.000 2.444 55 V HA 0.694 4.814 4.120 -0.000 0.000 0.294 55 V C 0.670 176.455 176.094 -0.516 0.000 1.022 55 V CA -0.143 62.139 62.300 -0.029 0.000 0.850 55 V CB 1.591 33.420 31.823 0.010 0.000 0.992 55 V HN 1.133 nan 8.190 nan 0.000 0.426 56 G N 2.372 110.645 108.800 -0.879 0.000 2.420 56 G HA2 0.695 4.655 3.960 -0.000 0.000 0.331 56 G HA3 0.695 4.655 3.960 -0.000 0.000 0.331 56 G C -0.742 173.797 174.900 -0.602 0.000 1.168 56 G CA -0.449 43.730 45.100 -1.536 0.000 0.936 56 G HN 0.823 nan 8.290 nan 0.000 0.479 57 S N 1.595 117.026 115.700 -0.449 0.000 2.550 57 S HA 0.772 5.242 4.470 -0.000 0.000 0.270 57 S C -3.058 171.453 174.600 -0.148 0.000 1.145 57 S CA -1.116 56.948 58.200 -0.227 0.000 0.852 57 S CB 2.493 65.578 63.200 -0.192 0.000 1.119 57 S HN 0.419 nan 8.310 nan 0.000 0.465 58 P HA 0.150 nan 4.420 nan 0.000 0.271 58 P C -0.281 176.981 177.300 -0.064 0.000 1.218 58 P CA 0.051 63.116 63.100 -0.058 0.000 0.780 58 P CB 0.178 31.858 31.700 -0.035 0.000 0.901 59 T N 1.942 116.459 114.554 -0.060 0.000 2.738 59 T HA 0.204 4.554 4.350 -0.000 0.000 0.293 59 T C -0.062 174.618 174.700 -0.033 0.000 0.913 59 T CA -0.211 61.858 62.100 -0.052 0.000 1.103 59 T CB -1.149 67.684 68.868 -0.058 0.000 0.880 59 T HN 0.350 nan 8.240 nan 0.000 0.526 63 L N 1.068 122.280 121.223 -0.019 0.000 2.303 63 L HA 0.638 4.978 4.340 -0.000 0.000 0.256 63 L C 0.858 177.709 176.870 -0.032 0.000 1.034 63 L CA -1.657 53.169 54.840 -0.023 0.000 0.832 63 L CB 2.050 44.106 42.059 -0.006 0.000 1.403 63 L HN -0.059 nan 8.230 nan 0.000 0.419 64 V N -0.359 119.525 119.914 -0.049 0.000 3.098 64 V HA -0.010 4.110 4.120 -0.000 0.000 0.298 64 V C 0.799 176.877 176.094 -0.026 0.000 1.200 64 V CA -0.438 61.822 62.300 -0.065 0.000 1.321 64 V CB 0.146 31.922 31.823 -0.079 0.000 0.947 64 V HN 0.941 nan 8.190 nan 0.000 0.513 65 S N 4.958 120.627 115.700 -0.052 0.000 2.593 65 S HA 0.122 4.591 4.470 -0.000 0.000 0.269 65 S C 0.958 175.569 174.600 0.019 0.000 1.334 65 S CA -0.029 58.148 58.200 -0.040 0.000 1.015 65 S CB 0.605 63.719 63.200 -0.143 0.000 0.912 65 S HN 1.085 nan 8.310 nan 0.000 0.541 66 W N 1.210 122.512 121.300 0.004 0.000 2.402 66 W HA 0.092 4.752 4.660 -0.000 0.000 0.286 66 W C 0.365 176.908 176.519 0.041 0.000 1.221 66 W CA -0.165 57.192 57.345 0.019 0.000 1.257 66 W CB -0.725 28.745 29.460 0.016 0.000 1.120 66 W HN 0.515 nan 8.180 nan 0.000 0.551 70 R N 0.309 120.968 120.500 0.264 0.000 2.091 70 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 70 R C 1.905 178.338 176.300 0.221 0.000 1.136 70 R CA 1.958 58.209 56.100 0.251 0.000 0.959 70 R CB -0.522 29.964 30.300 0.310 0.000 0.856 70 R HN 0.247 nan 8.270 nan 0.000 0.437 71 F N 0.747 120.766 119.950 0.114 0.000 2.065 71 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 71 F C 1.826 177.657 175.800 0.051 0.000 1.112 71 F CA 1.864 59.899 58.000 0.058 0.000 1.212 71 F CB -0.613 38.403 39.000 0.027 0.000 0.975 71 F HN -0.040 nan 8.300 nan 0.000 0.476 72 F N 0.851 120.844 119.950 0.071 0.000 2.134 72 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 72 F C 2.420 178.300 175.800 0.134 0.000 1.097 72 F CA 1.817 59.851 58.000 0.057 0.000 1.264 72 F CB -0.940 38.166 39.000 0.177 0.000 1.001 72 F HN -0.024 nan 8.300 nan 0.000 0.479 73 D N -0.149 120.408 120.400 0.262 0.000 2.117 73 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 73 D C 1.624 177.962 176.300 0.063 0.000 0.987 73 D CA 1.616 55.704 54.000 0.146 0.000 0.829 73 D CB -0.245 40.620 40.800 0.108 0.000 0.961 73 D HN 0.260 nan 8.370 nan 0.000 0.460 74 D N -1.098 119.314 120.400 0.020 0.000 2.470 74 D HA -0.016 4.624 4.640 -0.000 0.000 0.238 74 D C 1.959 178.208 176.300 -0.085 0.000 1.054 74 D CA 0.164 54.156 54.000 -0.014 0.000 0.896 74 D CB 0.353 41.166 40.800 0.021 0.000 1.118 74 D HN 0.132 nan 8.370 nan 0.000 0.497 75 V N 0.068 119.845 119.914 -0.229 0.000 2.685 75 V HA 0.107 4.227 4.120 -0.000 0.000 0.244 75 V C 1.604 177.480 176.094 -0.363 0.000 1.054 75 V CA 0.629 62.731 62.300 -0.330 0.000 1.076 75 V CB -0.133 31.446 31.823 -0.408 0.000 0.725 75 V HN 0.064 nan 8.190 nan 0.000 0.467 76 L N 0.919 121.854 121.223 -0.480 0.000 2.492 76 L HA 0.244 4.584 4.340 -0.000 0.000 0.223 76 L C 2.650 179.622 176.870 0.170 0.000 1.132 76 L CA 0.915 55.585 54.840 -0.284 0.000 0.850 76 L CB -1.132 40.524 42.059 -0.671 0.000 0.966 76 L HN 0.492 nan 8.230 nan 0.000 0.454 77 G N 0.286 109.178 108.800 0.154 0.000 2.475 77 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 77 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 77 G C 1.142 176.146 174.900 0.172 0.000 1.125 77 G CA 0.869 46.077 45.100 0.181 0.000 0.755 77 G HN 0.291 nan 8.290 nan 0.000 0.565 78 D N 0.222 120.688 120.400 0.111 0.000 2.219 78 D HA -0.015 4.625 4.640 -0.000 0.000 0.205 78 D C 2.478 178.866 176.300 0.147 0.000 0.970 78 D CA 0.426 54.487 54.000 0.101 0.000 0.851 78 D CB -0.038 40.792 40.800 0.050 0.000 0.943 78 D HN 0.336 nan 8.370 nan 0.000 0.488 79 L N -0.850 120.488 121.223 0.193 0.000 2.554 79 L HA 0.078 4.418 4.340 -0.000 0.000 0.226 79 L C 0.661 177.702 176.870 0.284 0.000 1.137 79 L CA -0.469 54.497 54.840 0.210 0.000 0.863 79 L CB -0.122 42.046 42.059 0.182 0.000 0.985 79 L HN 0.053 nan 8.230 nan 0.000 0.451 80 W N 1.573 122.968 121.300 0.158 0.000 2.417 80 W HA 0.260 4.920 4.660 -0.000 0.000 0.332 80 W C 1.239 177.735 176.519 -0.039 0.000 1.413 80 W CA 1.423 58.739 57.345 -0.049 0.000 1.299 80 W CB 0.409 29.665 29.460 -0.340 0.000 1.304 80 W HN 0.238 nan 8.180 nan 0.000 0.565 81 G N 3.503 111.829 108.800 -0.789 0.000 2.179 81 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 81 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 81 G C 0.532 175.275 174.900 -0.262 0.000 0.990 81 G CA 0.341 45.032 45.100 -0.682 0.000 0.646 81 G HN 0.740 nan 8.290 nan 0.000 0.517 82 E N -0.356 119.777 120.200 -0.112 0.000 2.743 82 E HA 0.352 4.702 4.350 -0.000 0.000 0.222 82 E C 1.316 177.938 176.600 0.036 0.000 0.959 82 E CA 0.209 56.594 56.400 -0.025 0.000 1.198 82 E CB -0.050 29.657 29.700 0.010 0.000 1.100 82 E HN 0.872 nan 8.360 nan 0.000 0.518 83 I N -1.544 119.081 120.570 0.092 0.000 3.707 83 I HA 0.417 4.587 4.170 -0.000 0.000 0.330 83 I C -0.913 175.373 176.117 0.282 0.000 1.572 83 I CA -0.796 60.617 61.300 0.188 0.000 1.104 83 I CB 0.011 38.174 38.000 0.271 0.000 1.240 83 I HN -0.299 nan 8.210 nan 0.000 0.475 84 D N 2.393 122.882 120.400 0.148 0.000 2.443 84 D HA 0.435 5.075 4.640 -0.000 0.000 0.239 84 D C 1.352 177.735 176.300 0.138 0.000 1.136 84 D CA 1.617 55.712 54.000 0.159 0.000 0.879 84 D CB 0.951 41.760 40.800 0.014 0.000 1.195 84 D HN 0.539 nan 8.370 nan 0.000 0.443 85 G N 0.915 109.817 108.800 0.170 0.000 2.176 85 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.232 85 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.232 85 G C 0.220 175.107 174.900 -0.023 0.000 0.986 85 G CA -0.356 44.778 45.100 0.057 0.000 0.643 85 G HN 0.460 nan 8.290 nan 0.000 0.522 86 K N 0.140 120.461 120.400 -0.132 0.000 2.319 86 K HA 0.496 4.816 4.320 -0.000 0.000 0.265 86 K C 0.453 176.889 176.600 -0.274 0.000 1.000 86 K CA 0.062 56.109 56.287 -0.399 0.000 0.943 86 K CB 0.951 32.869 32.500 -0.970 0.000 0.950 86 K HN 0.304 nan 8.250 nan 0.000 0.485 87 I N 1.302 121.788 120.570 -0.139 0.000 2.392 87 I HA 0.394 4.564 4.170 -0.000 0.000 0.295 87 I C -0.156 176.048 176.117 0.145 0.000 0.985 87 I CA -0.382 60.966 61.300 0.081 0.000 1.221 87 I CB 1.721 39.825 38.000 0.174 0.000 1.366 87 I HN 0.635 nan 8.210 nan 0.000 0.467 88 A N 4.970 127.968 122.820 0.296 0.000 2.594 88 A HA 0.865 5.185 4.320 -0.000 0.000 0.295 88 A C -0.874 176.747 177.584 0.063 0.000 1.071 88 A CA -0.569 51.609 52.037 0.234 0.000 0.685 88 A CB 1.484 20.666 19.000 0.304 0.000 1.285 88 A HN 0.977 nan 8.150 nan 0.000 0.405 89 C N -0.946 118.324 119.300 -0.051 0.000 3.316 89 C HA 1.046 5.506 4.460 -0.000 0.000 0.360 89 C C -0.133 174.840 174.990 -0.028 0.000 1.560 89 C CA -0.123 58.721 59.018 -0.290 0.000 1.229 89 C CB 1.033 28.310 27.740 -0.772 0.000 1.823 89 C HN 2.470 nan 8.230 nan 0.000 0.440 90 A N 0.162 122.984 122.820 0.003 0.000 2.539 90 A HA 1.025 5.345 4.320 -0.000 0.000 0.296 90 A C -1.149 176.558 177.584 0.205 0.000 1.073 90 A CA -0.409 51.660 52.037 0.054 0.000 0.700 90 A CB 1.359 20.352 19.000 -0.011 0.000 1.296 90 A HN 2.168 nan 8.150 nan 0.000 0.405 91 F N -1.083 118.859 119.950 -0.013 0.000 2.654 91 F HA 0.878 5.405 4.527 -0.000 0.000 0.308 91 F C -0.601 175.191 175.800 -0.014 0.000 1.108 91 F CA -0.789 57.206 58.000 -0.009 0.000 0.957 91 F CB 1.385 40.383 39.000 -0.003 0.000 1.309 91 F HN 0.673 nan 8.300 nan 0.000 0.446 92 S N 0.956 116.740 115.700 0.139 0.000 2.533 92 S HA 0.641 5.111 4.470 -0.000 0.000 0.271 92 S C -1.728 172.884 174.600 0.020 0.000 1.143 92 S CA -0.510 57.695 58.200 0.008 0.000 0.891 92 S CB 1.780 64.952 63.200 -0.047 0.000 1.105 92 S HN 1.032 nan 8.310 nan 0.000 0.468 93 S N 2.379 118.070 115.700 -0.015 0.000 2.437 93 S HA 0.754 5.224 4.470 -0.000 0.000 0.305 93 S C -0.273 174.265 174.600 -0.104 0.000 1.109 93 S CA -0.355 57.808 58.200 -0.062 0.000 1.099 93 S CB 0.629 63.815 63.200 -0.025 0.000 1.004 93 S HN 0.914 nan 8.310 nan 0.000 0.475 94 S N 3.151 118.745 115.700 -0.177 0.000 2.689 94 S HA 0.660 5.130 4.470 -0.000 0.000 0.306 94 S C 1.209 175.705 174.600 -0.174 0.000 1.104 94 S CA -0.295 57.807 58.200 -0.163 0.000 0.973 94 S CB 0.982 64.075 63.200 -0.179 0.000 1.121 94 S HN 0.805 nan 8.310 nan 0.000 0.523 95 G N -0.459 108.269 108.800 -0.121 0.000 2.509 95 G HA2 0.441 4.401 3.960 -0.000 0.000 0.218 95 G HA3 0.441 4.401 3.960 -0.000 0.000 0.218 95 G C 0.609 175.438 174.900 -0.119 0.000 1.124 95 G CA 0.258 45.301 45.100 -0.095 0.000 0.776 95 G HN 1.312 nan 8.290 nan 0.000 0.547 96 G N -2.024 106.672 108.800 -0.172 0.000 2.673 96 G HA2 0.426 4.385 3.960 -0.000 0.000 0.292 96 G HA3 0.426 4.385 3.960 -0.000 0.000 0.292 96 G C -1.474 173.289 174.900 -0.228 0.000 1.450 96 G CA -1.262 43.743 45.100 -0.158 0.000 0.837 96 G HN 0.127 nan 8.290 nan 0.000 0.505 97 W N 0.244 121.562 121.300 0.029 0.000 2.251 97 W HA 0.431 5.091 4.660 -0.000 0.000 0.327 97 W C 1.338 177.867 176.519 0.016 0.000 1.361 97 W CA 1.607 58.966 57.345 0.024 0.000 1.234 97 W CB 1.178 30.658 29.460 0.033 0.000 1.212 97 W HN 1.539 nan 8.180 nan 0.000 0.557 98 G N 1.414 110.361 108.800 0.245 0.000 2.179 98 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 98 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 98 G C 0.917 175.856 174.900 0.065 0.000 0.977 98 G CA 0.083 45.263 45.100 0.133 0.000 0.641 98 G HN 1.059 nan 8.290 nan 0.000 0.533 99 G N -0.424 108.392 108.800 0.027 0.000 2.985 99 G HA2 0.525 4.485 3.960 -0.000 0.000 0.209 99 G HA3 0.525 4.485 3.960 -0.000 0.000 0.209 99 G C 1.463 176.347 174.900 -0.027 0.000 1.165 99 G CA 1.558 46.648 45.100 -0.017 0.000 0.776 99 G HN 1.967 nan 8.290 nan 0.000 0.541 100 G N 0.623 109.414 108.800 -0.016 0.000 2.148 100 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.203 100 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.203 100 G C 1.014 175.896 174.900 -0.031 0.000 0.993 100 G CA 0.454 45.543 45.100 -0.018 0.000 0.661 100 G HN 0.647 nan 8.290 nan 0.000 0.518 101 N N 0.376 119.047 118.700 -0.047 0.000 2.188 101 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 101 N C 1.602 177.107 175.510 -0.009 0.000 1.018 101 N CA 1.346 54.364 53.050 -0.054 0.000 0.858 101 N CB -0.226 38.191 38.487 -0.116 0.000 0.989 101 N HN 0.549 nan 8.380 nan 0.000 0.426 102 E N 0.751 120.964 120.200 0.022 0.000 2.106 102 E HA -0.078 4.271 4.350 -0.000 0.000 0.192 102 E C 2.180 178.773 176.600 -0.011 0.000 0.984 102 E CA 0.851 57.278 56.400 0.044 0.000 0.806 102 E CB 0.100 29.845 29.700 0.075 0.000 0.750 102 E HN 0.196 nan 8.360 nan 0.000 0.458 103 V N 1.322 121.221 119.914 -0.026 0.000 2.358 103 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 103 V C 2.320 178.390 176.094 -0.040 0.000 1.047 103 V CA 1.734 64.008 62.300 -0.044 0.000 1.035 103 V CB -0.675 31.127 31.823 -0.036 0.000 0.658 103 V HN 0.305 nan 8.190 nan 0.000 0.452 104 A N -1.160 121.639 122.820 -0.036 0.000 1.902 104 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 104 A C 1.708 179.262 177.584 -0.049 0.000 1.181 104 A CA 1.375 53.385 52.037 -0.046 0.000 0.623 104 A CB -0.845 18.123 19.000 -0.053 0.000 0.818 104 A HN 0.556 nan 8.150 nan 0.000 0.443 108 I N 2.791 123.303 120.570 -0.096 0.000 2.163 108 I HA -0.122 4.048 4.170 -0.000 0.000 0.243 108 I C 2.369 178.424 176.117 -0.102 0.000 1.085 108 I CA 1.820 63.033 61.300 -0.145 0.000 1.347 108 I CB -0.362 37.551 38.000 -0.146 0.000 1.044 108 I HN 0.321 nan 8.210 nan 0.000 0.408 109 L N -0.222 120.979 121.223 -0.037 0.000 2.141 109 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 109 L C 1.469 178.352 176.870 0.022 0.000 1.094 109 L CA 0.643 55.491 54.840 0.014 0.000 0.763 109 L CB -0.919 41.167 42.059 0.044 0.000 0.908 109 L HN 0.255 nan 8.230 nan 0.000 0.437 115 F N 1.702 121.562 119.950 -0.150 0.000 2.811 115 F HA 0.297 4.824 4.527 -0.000 0.000 0.301 115 F C 1.798 177.362 175.800 -0.394 0.000 1.151 115 F CA 1.388 59.117 58.000 -0.452 0.000 1.412 115 F CB 0.341 38.782 39.000 -0.932 0.000 1.113 115 F HN 0.258 nan 8.300 nan 0.000 0.579 116 G N -0.486 108.278 108.800 -0.059 0.000 2.143 116 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.249 116 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.249 116 G C 0.265 175.334 174.900 0.282 0.000 0.981 116 G CA -0.534 44.597 45.100 0.052 0.000 0.665 116 G HN 0.060 nan 8.290 nan 0.000 0.528 117 F N 0.539 120.563 119.950 0.124 0.000 2.496 117 F HA 0.469 4.996 4.527 -0.000 0.000 0.344 117 F C 1.260 177.110 175.800 0.082 0.000 1.155 117 F CA -1.285 56.782 58.000 0.112 0.000 1.302 117 F CB 0.401 39.494 39.000 0.155 0.000 1.159 117 F HN -0.103 nan 8.300 nan 0.000 0.595 118 L N 3.035 124.406 121.223 0.247 0.000 2.292 118 L HA 0.484 4.824 4.340 -0.000 0.000 0.284 118 L C -0.160 176.846 176.870 0.226 0.000 1.065 118 L CA -0.530 54.393 54.840 0.139 0.000 0.806 118 L CB 1.314 43.373 42.059 0.001 0.000 1.175 118 L HN 0.271 nan 8.230 nan 0.000 0.431 119 V N 4.514 124.564 119.914 0.227 0.000 2.876 119 V HA 0.626 4.746 4.120 -0.000 0.000 0.312 119 V C -0.703 175.581 176.094 0.317 0.000 1.085 119 V CA -0.471 61.983 62.300 0.257 0.000 0.945 119 V CB 2.440 34.375 31.823 0.187 0.000 1.017 119 V HN 0.649 nan 8.190 nan 0.000 0.428 120 F N 2.094 122.146 119.950 0.169 0.000 2.662 120 F HA 0.991 5.518 4.527 -0.000 0.000 0.312 120 F C -0.058 175.861 175.800 0.198 0.000 1.113 120 F CA -0.514 57.597 58.000 0.185 0.000 0.951 120 F CB 1.359 40.517 39.000 0.264 0.000 1.344 120 F HN 0.676 nan 8.300 nan 0.000 0.462 121 G N 0.129 109.063 108.800 0.224 0.000 3.108 121 G HA2 0.663 4.623 3.960 -0.000 0.000 0.268 121 G HA3 0.663 4.623 3.960 -0.000 0.000 0.268 121 G C -2.002 173.110 174.900 0.354 0.000 1.361 121 G CA -1.188 43.989 45.100 0.127 0.000 1.047 121 G HN 0.712 nan 8.290 nan 0.000 0.540 122 V N 0.371 120.419 119.914 0.222 0.000 2.487 122 V HA 0.310 4.430 4.120 -0.000 0.000 0.298 122 V C 1.325 177.572 176.094 0.255 0.000 1.028 122 V CA 0.118 62.558 62.300 0.233 0.000 0.860 122 V CB 1.342 33.260 31.823 0.158 0.000 0.991 122 V HN 1.029 nan 8.190 nan 0.000 0.427 123 T N 0.330 115.026 114.554 0.237 0.000 2.857 123 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 123 T C 0.501 175.461 174.700 0.434 0.000 1.048 123 T CA 0.302 62.597 62.100 0.325 0.000 1.139 123 T CB -0.322 68.751 68.868 0.342 0.000 0.874 123 T HN 0.605 nan 8.240 nan 0.000 0.455 124 D N 1.880 122.309 120.400 0.049 0.000 2.648 124 D HA 0.033 4.673 4.640 -0.000 0.000 0.229 124 D C -0.854 175.435 176.300 -0.018 0.000 1.119 124 D CA 0.604 54.416 54.000 -0.314 0.000 0.850 124 D CB -0.071 40.567 40.800 -0.271 0.000 1.169 124 D HN 0.369 nan 8.370 nan 0.000 0.489 125 Y N 1.344 121.532 120.300 -0.187 0.000 2.326 125 Y HA 0.249 4.799 4.550 -0.000 0.000 0.337 125 Y C 1.135 177.030 175.900 -0.008 0.000 1.023 125 Y CA -0.542 57.585 58.100 0.045 0.000 1.143 125 Y CB 1.500 40.094 38.460 0.224 0.000 1.183 125 Y HN 0.198 nan 8.280 nan 0.000 0.485 126 V N 2.264 122.251 119.914 0.122 0.000 3.570 126 V HA 0.369 4.488 4.120 -0.000 0.000 0.257 126 V C 0.779 176.929 176.094 0.093 0.000 1.272 126 V CA 1.021 63.367 62.300 0.078 0.000 1.079 126 V CB 0.380 32.251 31.823 0.079 0.000 0.829 126 V HN 0.848 nan 8.190 nan 0.000 0.454 127 G N -0.365 108.534 108.800 0.165 0.000 2.798 127 G HA2 0.426 4.386 3.960 -0.000 0.000 0.286 127 G HA3 0.426 4.386 3.960 -0.000 0.000 0.286 127 G C 0.224 175.274 174.900 0.249 0.000 1.389 127 G CA 0.115 45.300 45.100 0.141 0.000 0.894 127 G HN 0.195 nan 8.290 nan 0.000 0.488 128 K N -0.736 119.779 120.400 0.192 0.000 2.211 128 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 128 K C 1.080 177.863 176.600 0.306 0.000 1.050 128 K CA 1.353 57.772 56.287 0.220 0.000 0.945 128 K CB 0.127 32.694 32.500 0.113 0.000 0.732 128 K HN 0.269 nan 8.250 nan 0.000 0.451 129 K N -0.307 120.238 120.400 0.242 0.000 2.934 129 K HA 0.244 4.564 4.320 -0.000 0.000 0.210 129 K C -1.472 175.185 176.600 0.095 0.000 1.122 129 K CA -0.390 56.013 56.287 0.193 0.000 1.033 129 K CB 0.327 32.877 32.500 0.084 0.000 0.779 129 K HN 0.035 nan 8.250 nan 0.000 0.459 130 F N 0.159 120.029 119.950 -0.133 0.000 2.617 130 F HA 0.321 4.848 4.527 -0.000 0.000 0.325 130 F C -0.273 175.257 175.800 -0.450 0.000 1.179 130 F CA -0.340 57.500 58.000 -0.268 0.000 0.965 130 F CB 1.953 40.862 39.000 -0.152 0.000 1.232 130 F HN -0.146 nan 8.300 nan 0.000 0.461 131 T N 4.569 118.646 114.554 -0.795 0.000 2.618 131 T HA 0.667 5.017 4.350 -0.000 0.000 0.286 131 T C -1.597 172.779 174.700 -0.540 0.000 1.027 131 T CA -0.564 61.099 62.100 -0.729 0.000 1.063 131 T CB 1.279 69.408 68.868 -1.232 0.000 1.440 131 T HN 0.525 nan 8.240 nan 0.000 0.505 132 L N 1.546 122.537 121.223 -0.386 0.000 2.625 132 L HA 0.477 4.817 4.340 -0.000 0.000 0.295 132 L C 0.311 177.146 176.870 -0.059 0.000 1.368 132 L CA -0.443 54.294 54.840 -0.173 0.000 0.685 132 L CB -1.771 40.256 42.059 -0.054 0.000 1.012 132 L HN 0.619 nan 8.230 nan 0.000 0.523 133 H N 0.125 119.075 119.070 -0.201 0.000 2.456 133 H HA 0.016 4.572 4.556 -0.000 0.000 0.296 133 H C 0.541 175.464 175.328 -0.676 0.000 1.079 133 H CA 1.841 57.633 56.048 -0.428 0.000 1.322 133 H CB -0.015 29.398 29.762 -0.581 0.000 1.388 133 H HN 0.603 nan 8.280 nan 0.000 0.538 134 Y N -1.078 119.303 120.300 0.136 0.000 2.527 134 Y HA 0.444 4.994 4.550 -0.000 0.000 0.247 134 Y C 1.110 177.029 175.900 0.031 0.000 1.138 134 Y CA 0.137 58.284 58.100 0.077 0.000 1.228 134 Y CB 1.496 39.995 38.460 0.065 0.000 1.252 134 Y HN 0.240 nan 8.280 nan 0.000 0.531 135 G N 0.382 109.239 108.800 0.096 0.000 2.339 135 G HA2 0.338 4.298 3.960 -0.000 0.000 0.381 135 G HA3 0.338 4.298 3.960 -0.000 0.000 0.381 135 G C -1.390 173.562 174.900 0.085 0.000 1.400 135 G CA -0.761 44.387 45.100 0.079 0.000 1.002 135 G HN 0.280 nan 8.290 nan 0.000 0.633 136 A N -0.549 122.338 122.820 0.112 0.000 2.454 136 A HA 0.694 5.014 4.320 -0.000 0.000 0.260 136 A C 0.752 178.423 177.584 0.145 0.000 1.106 136 A CA 0.537 52.638 52.037 0.107 0.000 0.780 136 A CB 0.001 19.037 19.000 0.060 0.000 1.044 136 A HN 2.305 nan 8.150 nan 0.000 0.498 137 V N 1.175 121.159 119.914 0.118 0.000 2.789 137 V HA 0.891 5.011 4.120 -0.000 0.000 0.311 137 V C -0.517 175.654 176.094 0.129 0.000 1.073 137 V CA -0.713 61.637 62.300 0.082 0.000 0.921 137 V CB 1.336 33.188 31.823 0.048 0.000 1.009 137 V HN 0.738 nan 8.190 nan 0.000 0.426 138 V N 2.007 121.884 119.914 -0.061 0.000 3.049 138 V HA 0.891 5.011 4.120 -0.000 0.000 0.309 138 V C 0.221 175.988 176.094 -0.545 0.000 1.148 138 V CA -0.235 61.998 62.300 -0.111 0.000 0.990 138 V CB 2.242 34.112 31.823 0.079 0.000 1.039 138 V HN 1.440 nan 8.190 nan 0.000 0.430 139 A N 1.863 124.215 122.820 -0.779 0.000 2.260 139 A HA 0.833 5.153 4.320 -0.000 0.000 0.308 139 A C 0.789 178.235 177.584 -0.231 0.000 1.254 139 A CA 0.508 52.158 52.037 -0.645 0.000 0.874 139 A CB 0.176 18.614 19.000 -0.936 0.000 1.153 139 A HN 2.328 nan 8.150 nan 0.000 0.527 140 G N 1.694 110.399 108.800 -0.159 0.000 2.528 140 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.262 140 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.262 140 G C 0.160 175.036 174.900 -0.039 0.000 1.200 140 G CA 0.393 45.451 45.100 -0.070 0.000 0.951 140 G HN 1.223 nan 8.290 nan 0.000 0.566 141 E N 2.578 122.769 120.200 -0.015 0.000 2.313 141 E HA 0.444 4.794 4.350 -0.000 0.000 0.276 141 E C -2.001 174.603 176.600 0.007 0.000 1.031 141 E CA -1.649 54.747 56.400 -0.006 0.000 0.857 141 E CB 0.938 30.634 29.700 -0.007 0.000 1.040 141 E HN 0.310 nan 8.360 nan 0.000 0.408 142 P HA 0.022 nan 4.420 nan 0.000 0.268 142 P C -0.632 176.661 177.300 -0.011 0.000 1.282 142 P CA 0.372 63.478 63.100 0.010 0.000 0.880 142 P CB 0.639 32.337 31.700 -0.004 0.000 0.971 143 R N 1.236 121.731 120.500 -0.008 0.000 2.243 143 R HA 0.084 4.424 4.340 -0.000 0.000 0.193 143 R C 1.251 177.526 176.300 -0.041 0.000 0.933 143 R CA 0.229 56.317 56.100 -0.019 0.000 1.105 143 R CB -0.019 30.278 30.300 -0.004 0.000 1.169 143 R HN 0.517 nan 8.270 nan 0.000 0.599 144 S N 0.669 116.332 115.700 -0.060 0.000 2.608 144 S HA 0.003 4.473 4.470 -0.000 0.000 0.261 144 S C 1.031 175.555 174.600 -0.126 0.000 1.314 144 S CA -0.385 57.755 58.200 -0.100 0.000 0.992 144 S CB 1.611 64.722 63.200 -0.148 0.000 0.935 144 S HN 0.077 nan 8.310 nan 0.000 0.564 145 E N 0.647 120.772 120.200 -0.125 0.000 2.107 145 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 145 E C 1.812 178.319 176.600 -0.155 0.000 0.982 145 E CA 1.600 57.932 56.400 -0.113 0.000 0.809 145 E CB -0.446 29.204 29.700 -0.084 0.000 0.756 145 E HN 0.811 nan 8.360 nan 0.000 0.459 146 E N 0.322 120.374 120.200 -0.247 0.000 2.049 146 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 146 E C 2.067 178.391 176.600 -0.461 0.000 1.007 146 E CA 1.666 57.824 56.400 -0.404 0.000 0.809 146 E CB -0.148 29.112 29.700 -0.734 0.000 0.749 146 E HN 0.407 nan 8.360 nan 0.000 0.450 147 E N 0.714 120.618 120.200 -0.493 0.000 2.058 147 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 147 E C 2.079 178.653 176.600 -0.043 0.000 0.997 147 E CA 1.123 57.414 56.400 -0.181 0.000 0.801 147 E CB -0.039 29.626 29.700 -0.059 0.000 0.746 147 E HN 0.147 nan 8.360 nan 0.000 0.450 148 K N 0.563 120.915 120.400 -0.080 0.000 2.063 148 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 148 K C 2.225 178.790 176.600 -0.058 0.000 1.048 148 K CA 1.376 57.625 56.287 -0.063 0.000 0.928 148 K CB -0.068 32.392 32.500 -0.067 0.000 0.713 148 K HN -0.042 nan 8.250 nan 0.000 0.442 149 E N 0.994 121.157 120.200 -0.061 0.000 2.106 149 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 149 E C 1.748 178.339 176.600 -0.016 0.000 0.984 149 E CA 1.267 57.639 56.400 -0.046 0.000 0.806 149 E CB -0.146 29.524 29.700 -0.050 0.000 0.750 149 E HN 0.280 nan 8.360 nan 0.000 0.458 150 A N -0.058 122.786 122.820 0.041 0.000 1.908 150 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 150 A C 2.573 180.169 177.584 0.021 0.000 1.181 150 A CA 1.663 53.760 52.037 0.099 0.000 0.627 150 A CB -1.121 18.069 19.000 0.316 0.000 0.818 150 A HN 0.493 nan 8.150 nan 0.000 0.445 151 C N -1.196 118.095 119.300 -0.017 0.000 2.429 151 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 151 C C 2.883 177.793 174.990 -0.133 0.000 1.262 151 C CA 1.077 60.023 59.018 -0.119 0.000 1.733 151 C CB -1.309 26.343 27.740 -0.147 0.000 2.010 151 C HN 0.597 nan 8.230 nan 0.000 0.483 152 R N 0.289 120.734 120.500 -0.092 0.000 2.075 152 R HA -0.110 4.229 4.340 -0.000 0.000 0.232 152 R C 2.389 178.647 176.300 -0.071 0.000 1.126 152 R CA 1.259 57.309 56.100 -0.083 0.000 0.963 152 R CB -0.351 29.908 30.300 -0.068 0.000 0.858 152 R HN 0.338 nan 8.270 nan 0.000 0.435 153 R N 1.143 121.609 120.500 -0.058 0.000 2.096 153 R HA -0.119 4.220 4.340 -0.000 0.000 0.235 153 R C 2.061 178.337 176.300 -0.040 0.000 1.127 153 R CA 1.095 57.161 56.100 -0.057 0.000 0.968 153 R CB -0.703 29.568 30.300 -0.049 0.000 0.861 153 R HN 0.135 nan 8.270 nan 0.000 0.440 154 L N -0.318 120.894 121.223 -0.019 0.000 2.012 154 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 154 L C 2.104 179.003 176.870 0.048 0.000 1.073 154 L CA 2.428 57.287 54.840 0.031 0.000 0.748 154 L CB -1.125 40.926 42.059 -0.013 0.000 0.891 154 L HN 0.332 nan 8.230 nan 0.000 0.431 155 G N -1.189 107.599 108.800 -0.019 0.000 2.421 155 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 155 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 155 G C 1.750 176.644 174.900 -0.010 0.000 1.171 155 G CA 0.520 45.618 45.100 -0.003 0.000 0.775 155 G HN 0.202 nan 8.290 nan 0.000 0.543 156 R N 0.572 121.041 120.500 -0.052 0.000 2.122 156 R HA -0.109 4.231 4.340 -0.000 0.000 0.236 156 R C 2.601 178.803 176.300 -0.162 0.000 1.129 156 R CA 1.870 57.913 56.100 -0.096 0.000 0.925 156 R CB -0.694 29.538 30.300 -0.113 0.000 0.850 156 R HN 0.276 nan 8.270 nan 0.000 0.431 157 R N 0.987 121.366 120.500 -0.203 0.000 2.105 157 R HA -0.035 4.305 4.340 -0.000 0.000 0.239 157 R C 2.344 178.347 176.300 -0.494 0.000 1.135 157 R CA 1.168 56.984 56.100 -0.475 0.000 0.967 157 R CB -0.904 29.163 30.300 -0.388 0.000 0.861 157 R HN 0.323 nan 8.270 nan 0.000 0.442 158 L N -0.516 120.697 121.223 -0.016 0.000 2.012 158 L HA -0.157 4.182 4.340 -0.000 0.000 0.210 158 L C 2.044 178.955 176.870 0.068 0.000 1.073 158 L CA 1.952 56.913 54.840 0.202 0.000 0.748 158 L CB -0.715 41.539 42.059 0.325 0.000 0.891 158 L HN 0.398 nan 8.230 nan 0.000 0.431 159 A N -0.383 122.438 122.820 0.001 0.000 1.902 159 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 159 A C 1.995 179.547 177.584 -0.053 0.000 1.181 159 A CA 1.828 53.856 52.037 -0.015 0.000 0.623 159 A CB -0.525 18.457 19.000 -0.030 0.000 0.818 159 A HN 0.563 nan 8.150 nan 0.000 0.443 160 E N -1.135 118.972 120.200 -0.156 0.000 2.051 160 E HA -0.225 4.124 4.350 -0.000 0.000 0.192 160 E C 1.879 178.451 176.600 -0.048 0.000 0.991 160 E CA 1.398 57.677 56.400 -0.201 0.000 0.799 160 E CB -0.255 29.200 29.700 -0.409 0.000 0.748 160 E HN 0.866 nan 8.360 nan 0.000 0.449 161 W N 0.202 121.419 121.300 -0.137 0.000 2.363 161 W HA -0.168 4.492 4.660 -0.000 0.000 0.296 161 W C 2.195 178.733 176.519 0.032 0.000 1.212 161 W CA -0.090 57.216 57.345 -0.065 0.000 1.260 161 W CB -0.081 29.300 29.460 -0.132 0.000 1.131 161 W HN -0.037 nan 8.180 nan 0.000 0.530 162 V N 0.774 120.830 119.914 0.237 0.000 2.343 162 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 162 V C 2.357 178.482 176.094 0.051 0.000 1.051 162 V CA 2.061 64.436 62.300 0.126 0.000 1.036 162 V CB -1.455 30.403 31.823 0.058 0.000 0.654 162 V HN 0.242 nan 8.190 nan 0.000 0.451 163 A N -0.197 122.627 122.820 0.007 0.000 1.902 163 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 163 A C 2.168 179.703 177.584 -0.082 0.000 1.181 163 A CA 2.019 54.033 52.037 -0.040 0.000 0.623 163 A CB -0.491 18.476 19.000 -0.055 0.000 0.818 163 A HN 0.521 nan 8.150 nan 0.000 0.443 164 I N -2.317 118.158 120.570 -0.158 0.000 2.277 164 I HA -0.140 4.029 4.170 -0.000 0.000 0.243 164 I C 2.103 177.991 176.117 -0.383 0.000 1.094 164 I CA 1.226 62.309 61.300 -0.362 0.000 1.393 164 I CB -0.221 37.403 38.000 -0.627 0.000 1.078 164 I HN 0.340 nan 8.210 nan 0.000 0.417 165 F N -0.894 119.068 119.950 0.021 0.000 2.446 165 F HA 0.021 4.548 4.527 -0.000 0.000 0.292 165 F C 2.138 177.921 175.800 -0.028 0.000 1.096 165 F CA 0.276 58.260 58.000 -0.026 0.000 1.438 165 F CB -0.114 38.845 39.000 -0.068 0.000 1.107 165 F HN -0.231 nan 8.300 nan 0.000 0.546 166 V N -0.961 119.032 119.914 0.132 0.000 2.492 166 V HA -0.118 4.002 4.120 -0.000 0.000 0.241 166 V C 1.429 177.530 176.094 0.012 0.000 1.041 166 V CA 1.517 63.849 62.300 0.053 0.000 1.057 166 V CB -0.266 31.569 31.823 0.020 0.000 0.711 166 V HN 0.098 nan 8.190 nan 0.000 0.468 167 D N 0.107 120.503 120.400 -0.006 0.000 2.355 167 D HA 0.145 4.785 4.640 -0.000 0.000 0.218 167 D C 1.558 177.843 176.300 -0.026 0.000 1.004 167 D CA 0.917 54.903 54.000 -0.023 0.000 0.880 167 D CB 0.169 40.950 40.800 -0.032 0.000 0.911 167 D HN 0.475 nan 8.370 nan 0.000 0.528 168 G N 1.149 109.932 108.800 -0.028 0.000 2.160 168 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.244 168 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.244 168 G C 0.325 175.195 174.900 -0.049 0.000 1.022 168 G CA -0.093 44.988 45.100 -0.031 0.000 0.741 168 G HN 0.340 nan 8.290 nan 0.000 0.508 169 R N -0.058 120.398 120.500 -0.073 0.000 3.171 169 R HA 0.367 4.707 4.340 -0.000 0.000 0.241 169 R C 1.639 177.883 176.300 -0.093 0.000 1.421 169 R CA -0.249 55.808 56.100 -0.072 0.000 1.444 169 R CB 0.205 30.466 30.300 -0.065 0.000 1.247 169 R HN 0.375 nan 8.270 nan 0.000 0.636 170 K N 0.773 121.127 120.400 -0.077 0.000 2.211 170 K HA -0.154 4.166 4.320 -0.000 0.000 0.203 170 K C 0.974 177.540 176.600 -0.056 0.000 1.050 170 K CA 1.185 57.426 56.287 -0.077 0.000 0.945 170 K CB 0.270 32.742 32.500 -0.047 0.000 0.732 170 K HN 0.328 nan 8.250 nan 0.000 0.451 171 E N 1.121 121.294 120.200 -0.044 0.000 2.265 171 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 171 E C 1.554 178.133 176.600 -0.034 0.000 0.996 171 E CA 0.767 57.148 56.400 -0.031 0.000 0.832 171 E CB -0.338 29.346 29.700 -0.027 0.000 0.756 171 E HN 0.238 nan 8.360 nan 0.000 0.491 172 L N 0.031 121.223 121.223 -0.050 0.000 2.156 172 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 172 L C 2.131 178.983 176.870 -0.031 0.000 1.095 172 L CA 0.319 55.128 54.840 -0.052 0.000 0.770 172 L CB -0.392 41.622 42.059 -0.075 0.000 0.914 172 L HN 0.206 nan 8.230 nan 0.000 0.439 173 L N 0.753 121.962 121.223 -0.024 0.000 1.989 173 L HA -0.245 4.094 4.340 -0.000 0.000 0.211 173 L C 2.488 179.391 176.870 0.054 0.000 1.071 173 L CA 2.011 56.873 54.840 0.036 0.000 0.749 173 L CB -0.534 41.526 42.059 0.001 0.000 0.890 173 L HN 0.180 nan 8.230 nan 0.000 0.431 174 E N -0.493 119.723 120.200 0.027 0.000 2.152 174 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 174 E C 2.115 178.731 176.600 0.027 0.000 0.983 174 E CA 1.254 57.673 56.400 0.032 0.000 0.818 174 E CB -0.070 29.642 29.700 0.019 0.000 0.758 174 E HN 0.465 nan 8.360 nan 0.000 0.467 175 K N -0.071 120.335 120.400 0.010 0.000 2.057 175 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 175 K C 2.189 178.791 176.600 0.003 0.000 1.049 175 K CA 1.494 57.781 56.287 0.001 0.000 0.931 175 K CB -0.199 32.292 32.500 -0.016 0.000 0.714 175 K HN 0.223 nan 8.250 nan 0.000 0.440 176 I N 0.773 121.341 120.570 -0.003 0.000 2.202 176 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 176 I C 2.416 178.562 176.117 0.048 0.000 1.091 176 I CA 1.237 62.529 61.300 -0.013 0.000 1.368 176 I CB -0.203 37.761 38.000 -0.062 0.000 1.058 176 I HN 0.100 nan 8.210 nan 0.000 0.410 177 R N 0.629 121.179 120.500 0.083 0.000 2.105 177 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 177 R C 1.469 177.836 176.300 0.111 0.000 1.135 177 R CA 1.169 57.339 56.100 0.117 0.000 0.967 177 R CB -0.099 30.266 30.300 0.109 0.000 0.861 177 R HN 0.079 nan 8.270 nan 0.000 0.442 178 K N 0.202 120.649 120.400 0.078 0.000 2.397 178 K HA 0.049 4.369 4.320 -0.000 0.000 0.202 178 K C -0.774 175.869 176.600 0.071 0.000 1.022 178 K CA -0.008 56.320 56.287 0.069 0.000 1.141 178 K CB 0.368 32.894 32.500 0.044 0.000 0.857 178 K HN -0.011 nan 8.250 nan 0.000 0.514 179 D N 0.514 120.959 120.400 0.076 0.000 2.336 179 D HA 0.082 4.722 4.640 -0.000 0.000 0.249 179 D C -1.790 174.572 176.300 0.103 0.000 1.213 179 D CA -2.168 51.867 54.000 0.058 0.000 0.870 179 D CB 1.397 42.206 40.800 0.016 0.000 1.076 179 D HN -0.090 nan 8.370 nan 0.000 0.483 180 P HA -0.039 nan 4.420 nan 0.000 0.220 180 P C 0.867 178.240 177.300 0.121 0.000 1.148 180 P CA 0.785 63.961 63.100 0.127 0.000 0.803 180 P CB 0.175 31.919 31.700 0.074 0.000 0.782 181 A N -0.184 122.668 122.820 0.053 0.000 2.172 181 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 181 A C 2.080 179.639 177.584 -0.043 0.000 1.154 181 A CA 0.796 52.841 52.037 0.014 0.000 0.701 181 A CB -0.900 18.094 19.000 -0.009 0.000 0.789 181 A HN 0.097 nan 8.150 nan 0.000 0.465 182 R N -1.760 118.681 120.500 -0.098 0.000 2.280 182 R HA 0.045 4.385 4.340 -0.000 0.000 0.207 182 R C -0.837 175.035 176.300 -0.714 0.000 1.043 182 R CA 0.483 56.347 56.100 -0.394 0.000 1.006 182 R CB -0.055 29.960 30.300 -0.474 0.000 0.885 182 R HN 0.505 nan 8.270 nan 0.000 0.467 183 F N -0.062 119.932 119.950 0.074 0.000 2.513 183 F HA 0.266 4.792 4.527 -0.000 0.000 0.358 183 F C 0.144 175.983 175.800 0.065 0.000 1.118 183 F CA -0.943 57.110 58.000 0.089 0.000 1.037 183 F CB 1.087 40.102 39.000 0.026 0.000 1.276 183 F HN -0.361 nan 8.300 nan 0.000 0.446 184 V N 0.000 120.035 119.914 0.202 0.000 2.409 184 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 184 V CA 0.000 62.388 62.300 0.146 0.000 1.235 184 V CB 0.000 31.893 31.823 0.117 0.000 1.184 184 V HN 0.000 nan 8.190 nan 0.000 0.556