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 2g7z_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXGTIKIVTD SSITIEPELI KALDITVVPL SVXIDSKLYS DNDLKEEGHF DATA SEQUENCE LSLXKASKSL PKTSQPPVGL FAETYENLVK KGVTDIVAIH LSPALSGTIE DATA SEQUENCE ASRQGAEIAE APVTVLDSGF TDQAXKFQVV EAAKXAKAGA SLNEILAAVQ DATA SEQUENCE AIKSKTELYI GVSTLENLVK GGRIGRVTGV XXXXXNVKVV XALKNDELKT DATA SEQUENCE LVKGRGNKTF TKWLDSYLAK NSHRPIAEIA ISYAGEASLA LTLKERIAAY DATA SEQUENCE YNHSISVLET GSIIQTHTGE GAFAVXVRYE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.586 177.584 0.003 0.000 1.274 0 A CA 0.000 52.039 52.037 0.003 0.000 0.836 0 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 T N 0.963 115.522 114.554 0.008 0.000 2.847 3 T HA 0.576 4.926 4.350 0.000 0.000 0.291 3 T C -0.216 174.492 174.700 0.013 0.000 0.998 3 T CA -0.160 61.946 62.100 0.011 0.000 0.967 3 T CB 0.908 69.784 68.868 0.013 0.000 0.954 3 T HN 0.466 nan 8.240 nan 0.000 0.441 4 I N 3.577 124.155 120.570 0.013 0.000 2.412 4 I HA 0.501 4.671 4.170 0.000 0.000 0.296 4 I C 0.066 176.196 176.117 0.021 0.000 0.987 4 I CA -0.962 60.347 61.300 0.015 0.000 1.180 4 I CB 1.215 39.221 38.000 0.010 0.000 1.340 4 I HN 0.201 nan 8.210 nan 0.000 0.455 5 K N 5.949 126.367 120.400 0.030 0.000 2.385 5 K HA 0.601 4.921 4.320 0.000 0.000 0.248 5 K C -0.984 175.643 176.600 0.045 0.000 0.955 5 K CA -0.855 55.455 56.287 0.038 0.000 0.816 5 K CB 2.858 35.386 32.500 0.048 0.000 1.250 5 K HN 0.322 nan 8.250 nan 0.000 0.434 6 I N 2.029 122.623 120.570 0.040 0.000 2.377 6 I HA 0.350 4.520 4.170 0.000 0.000 0.293 6 I C 0.062 176.209 176.117 0.051 0.000 0.987 6 I CA -0.983 60.339 61.300 0.036 0.000 1.185 6 I CB 1.367 39.377 38.000 0.018 0.000 1.341 6 I HN 0.139 nan 8.210 nan 0.000 0.455 7 V N 5.157 125.112 119.914 0.068 0.000 2.628 7 V HA 0.685 4.805 4.120 0.000 0.000 0.306 7 V C 0.158 176.253 176.094 0.002 0.000 1.045 7 V CA -0.277 62.078 62.300 0.093 0.000 0.905 7 V CB 2.314 34.288 31.823 0.251 0.000 0.997 7 V HN 0.948 nan 8.190 nan 0.000 0.436 8 T N 2.030 116.596 114.554 0.020 0.000 2.654 8 T HA 0.560 4.910 4.350 0.000 0.000 0.289 8 T C -1.701 173.097 174.700 0.163 0.000 1.062 8 T CA -0.396 61.685 62.100 -0.030 0.000 1.041 8 T CB 1.895 70.741 68.868 -0.036 0.000 1.417 8 T HN 0.953 nan 8.240 nan 0.000 0.510 9 D N -0.980 119.549 120.400 0.215 0.000 2.414 9 D HA 0.462 5.102 4.640 0.000 0.000 0.241 9 D C 0.883 177.219 176.300 0.060 0.000 1.008 9 D CA -0.403 53.712 54.000 0.192 0.000 1.001 9 D CB 1.198 42.177 40.800 0.298 0.000 1.277 9 D HN 0.376 nan 8.370 nan 0.000 0.538 10 S N -0.755 114.949 115.700 0.006 0.000 2.607 10 S HA -0.100 4.370 4.470 0.000 0.000 0.224 10 S C 1.614 176.188 174.600 -0.043 0.000 0.969 10 S CA 0.382 58.562 58.200 -0.033 0.000 0.927 10 S CB -0.816 62.349 63.200 -0.060 0.000 0.772 10 S HN 0.537 nan 8.310 nan 0.000 0.533 11 S N 0.951 116.638 115.700 -0.023 0.000 2.555 11 S HA 0.123 4.593 4.470 0.000 0.000 0.230 11 S C 0.656 175.228 174.600 -0.046 0.000 0.978 11 S CA -0.435 57.741 58.200 -0.039 0.000 0.934 11 S CB -0.823 62.361 63.200 -0.027 0.000 0.766 11 S HN 0.673 nan 8.310 nan 0.000 0.533 12 I N 2.031 122.580 120.570 -0.035 0.000 2.813 12 I HA 0.102 4.272 4.170 0.000 0.000 0.287 12 I C -0.540 175.535 176.117 -0.070 0.000 1.196 12 I CA 0.521 61.789 61.300 -0.053 0.000 1.421 12 I CB 0.886 38.863 38.000 -0.039 0.000 1.365 12 I HN 0.119 nan 8.210 nan 0.000 0.591 13 T N 8.445 122.946 114.554 -0.088 0.000 2.809 13 T HA 0.636 4.986 4.350 0.000 0.000 0.284 13 T C -0.631 174.025 174.700 -0.072 0.000 0.992 13 T CA -0.332 61.715 62.100 -0.088 0.000 0.957 13 T CB 0.757 69.561 68.868 -0.106 0.000 0.942 13 T HN 0.508 nan 8.240 nan 0.000 0.439 14 I N 1.750 122.289 120.570 -0.051 0.000 2.800 14 I HA 0.273 4.443 4.170 0.000 0.000 0.294 14 I C -1.126 174.978 176.117 -0.022 0.000 1.538 14 I CA -0.776 60.507 61.300 -0.028 0.000 1.010 14 I CB 1.979 39.965 38.000 -0.024 0.000 1.381 14 I HN 0.501 nan 8.210 nan 0.000 0.462 15 E N 7.611 127.807 120.200 -0.007 0.000 2.384 15 E HA 0.107 4.457 4.350 0.000 0.000 0.266 15 E C -1.729 174.865 176.600 -0.009 0.000 1.012 15 E CA -1.271 55.125 56.400 -0.006 0.000 0.901 15 E CB 0.558 30.260 29.700 0.005 0.000 0.967 15 E HN 0.369 nan 8.360 nan 0.000 0.435 16 P HA -0.167 nan 4.420 nan 0.000 0.222 16 P C 0.473 177.768 177.300 -0.008 0.000 1.147 16 P CA 1.124 64.215 63.100 -0.015 0.000 0.790 16 P CB 0.359 32.047 31.700 -0.020 0.000 0.780 17 E N -0.303 119.894 120.200 -0.005 0.000 2.110 17 E HA -0.135 4.215 4.350 0.000 0.000 0.193 17 E C 1.963 178.564 176.600 0.002 0.000 0.988 17 E CA 0.925 57.324 56.400 -0.001 0.000 0.804 17 E CB -0.938 28.764 29.700 0.002 0.000 0.745 17 E HN 0.178 nan 8.360 nan 0.000 0.458 18 L N 0.119 121.343 121.223 0.003 0.000 2.072 18 L HA -0.111 4.229 4.340 0.000 0.000 0.205 18 L C 1.982 178.855 176.870 0.004 0.000 1.079 18 L CA 0.917 55.761 54.840 0.007 0.000 0.752 18 L CB -0.361 41.705 42.059 0.012 0.000 0.906 18 L HN 0.192 nan 8.230 nan 0.000 0.436 19 I N 0.075 120.645 120.570 -0.000 0.000 2.151 19 I HA -0.359 3.811 4.170 0.000 0.000 0.243 19 I C 2.499 178.615 176.117 -0.001 0.000 1.080 19 I CA 1.613 62.912 61.300 -0.003 0.000 1.339 19 I CB -1.022 36.972 38.000 -0.009 0.000 1.039 19 I HN 0.404 nan 8.210 nan 0.000 0.409 20 K N 1.158 121.557 120.400 -0.002 0.000 2.025 20 K HA -0.110 4.210 4.320 0.000 0.000 0.207 20 K C 2.238 178.839 176.600 0.001 0.000 1.049 20 K CA 1.506 57.792 56.287 -0.001 0.000 0.933 20 K CB -0.082 32.416 32.500 -0.003 0.000 0.714 20 K HN 0.202 nan 8.250 nan 0.000 0.438 21 A N 0.964 123.786 122.820 0.003 0.000 1.978 21 A HA -0.085 4.235 4.320 0.000 0.000 0.220 21 A C 1.856 179.444 177.584 0.006 0.000 1.170 21 A CA 1.300 53.339 52.037 0.004 0.000 0.636 21 A CB -0.351 18.652 19.000 0.005 0.000 0.810 21 A HN 0.374 nan 8.150 nan 0.000 0.448 22 L N -1.458 119.769 121.223 0.007 0.000 2.693 22 L HA 0.145 4.485 4.340 0.000 0.000 0.235 22 L C 0.275 177.151 176.870 0.009 0.000 1.127 22 L CA 0.170 55.015 54.840 0.009 0.000 0.914 22 L CB 0.043 42.108 42.059 0.011 0.000 1.193 22 L HN 0.316 nan 8.230 nan 0.000 0.502 23 D N 1.530 121.934 120.400 0.007 0.000 2.689 23 D HA -0.214 4.426 4.640 0.000 0.000 0.237 23 D C -0.125 176.182 176.300 0.011 0.000 1.148 23 D CA 0.587 54.592 54.000 0.008 0.000 0.656 23 D CB -0.887 39.919 40.800 0.010 0.000 1.050 23 D HN 0.235 nan 8.370 nan 0.000 0.426 24 I N 0.393 120.968 120.570 0.008 0.000 2.474 24 I HA 0.130 4.300 4.170 0.000 0.000 0.287 24 I C 1.048 177.169 176.117 0.006 0.000 1.048 24 I CA -0.118 61.188 61.300 0.010 0.000 1.383 24 I CB 1.340 39.343 38.000 0.006 0.000 1.412 24 I HN -0.085 nan 8.210 nan 0.000 0.531 25 T N 6.096 120.658 114.554 0.013 0.000 2.733 25 T HA 0.324 4.674 4.350 0.000 0.000 0.294 25 T C -0.120 174.580 174.700 0.000 0.000 0.956 25 T CA -0.413 61.689 62.100 0.004 0.000 0.987 25 T CB 0.822 69.698 68.868 0.013 0.000 0.920 25 T HN 0.206 nan 8.240 nan 0.000 0.470 26 V N 5.098 125.000 119.914 -0.020 0.000 2.311 26 V HA 0.245 4.365 4.120 0.000 0.000 0.275 26 V C 0.295 176.350 176.094 -0.066 0.000 1.022 26 V CA -0.851 61.435 62.300 -0.024 0.000 0.830 26 V CB 1.167 32.974 31.823 -0.027 0.000 1.012 26 V HN 0.683 nan 8.190 nan 0.000 0.452 27 V N 8.803 128.668 119.914 -0.082 0.000 2.470 27 V HA 0.230 4.350 4.120 0.000 0.000 0.276 27 V C -1.748 174.225 176.094 -0.201 0.000 1.040 27 V CA -1.326 60.833 62.300 -0.236 0.000 1.008 27 V CB 1.128 32.648 31.823 -0.505 0.000 0.990 27 V HN 0.710 nan 8.190 nan 0.000 0.477 28 P HA 0.304 nan 4.420 nan 0.000 0.280 28 P C -0.602 176.610 177.300 -0.148 0.000 1.244 28 P CA -0.477 62.541 63.100 -0.138 0.000 0.784 28 P CB 1.287 32.921 31.700 -0.110 0.000 0.913 29 L N 1.872 123.037 121.223 -0.098 0.000 2.479 29 L HA 0.300 4.640 4.340 0.000 0.000 0.248 29 L C 1.211 178.044 176.870 -0.061 0.000 1.205 29 L CA 0.563 55.358 54.840 -0.075 0.000 0.817 29 L CB -0.030 41.999 42.059 -0.049 0.000 1.162 29 L HN 0.386 nan 8.230 nan 0.000 0.486 30 S N -0.943 114.734 115.700 -0.038 0.000 2.607 30 S HA 0.814 5.284 4.470 0.000 0.000 0.303 30 S C -0.882 173.722 174.600 0.008 0.000 1.086 30 S CA -0.536 57.655 58.200 -0.014 0.000 0.995 30 S CB 2.322 65.512 63.200 -0.017 0.000 1.084 30 S HN 0.399 nan 8.310 nan 0.000 0.507 34 D N 4.362 124.814 120.400 0.087 0.000 2.829 34 D HA -0.188 4.452 4.640 0.000 0.000 0.219 34 D C 0.828 177.163 176.300 0.058 0.000 1.239 34 D CA 1.725 55.760 54.000 0.057 0.000 0.685 34 D CB -0.518 40.307 40.800 0.042 0.000 0.950 34 D HN 0.823 nan 8.370 nan 0.000 0.398 35 S N -2.052 113.676 115.700 0.047 0.000 3.127 35 S HA -0.281 4.189 4.470 0.000 0.000 0.281 35 S C 0.446 175.046 174.600 -0.001 0.000 1.293 35 S CA 1.589 59.802 58.200 0.021 0.000 1.156 35 S CB -0.326 62.880 63.200 0.011 0.000 1.389 35 S HN 0.462 nan 8.310 nan 0.000 0.672 36 K N 0.418 120.828 120.400 0.016 0.000 2.221 36 K HA 0.701 5.021 4.320 0.000 0.000 0.258 36 K C -0.781 175.667 176.600 -0.252 0.000 0.944 36 K CA -0.514 55.701 56.287 -0.120 0.000 0.823 36 K CB 1.272 33.708 32.500 -0.106 0.000 1.113 36 K HN 0.113 nan 8.250 nan 0.000 0.431 37 L N 4.189 125.182 121.223 -0.383 0.000 2.275 37 L HA 0.425 4.765 4.340 0.000 0.000 0.288 37 L C -1.507 175.032 176.870 -0.550 0.000 1.046 37 L CA -0.085 54.571 54.840 -0.305 0.000 0.805 37 L CB 0.184 42.149 42.059 -0.156 0.000 1.193 37 L HN 0.518 nan 8.230 nan 0.000 0.426 38 Y N 2.371 122.680 120.300 0.016 0.000 2.429 38 Y HA 0.448 4.998 4.550 0.000 0.000 0.342 38 Y C 0.481 176.372 175.900 -0.015 0.000 1.004 38 Y CA -0.534 57.574 58.100 0.012 0.000 1.075 38 Y CB 1.999 40.486 38.460 0.045 0.000 1.214 38 Y HN 0.575 nan 8.280 nan 0.000 0.455 39 S N 1.080 116.846 115.700 0.111 0.000 2.528 39 S HA -0.003 4.467 4.470 0.000 0.000 0.277 39 S C 0.953 175.575 174.600 0.036 0.000 1.297 39 S CA -0.491 57.732 58.200 0.037 0.000 1.052 39 S CB 0.444 63.646 63.200 0.002 0.000 0.917 39 S HN 0.841 nan 8.310 nan 0.000 0.492 40 D N 3.889 124.277 120.400 -0.020 0.000 2.218 40 D HA -0.089 4.551 4.640 0.000 0.000 0.204 40 D C 1.308 177.574 176.300 -0.057 0.000 0.976 40 D CA 1.203 55.164 54.000 -0.064 0.000 0.853 40 D CB -0.079 40.661 40.800 -0.101 0.000 0.939 40 D HN 0.570 nan 8.370 nan 0.000 0.481 41 N N 0.354 119.028 118.700 -0.044 0.000 2.453 41 N HA -0.088 4.652 4.740 0.000 0.000 0.183 41 N C 0.423 175.919 175.510 -0.023 0.000 1.041 41 N CA 0.651 53.676 53.050 -0.041 0.000 0.900 41 N CB -0.019 38.440 38.487 -0.046 0.000 0.961 41 N HN 0.287 nan 8.380 nan 0.000 0.443 42 D N -0.362 120.039 120.400 0.002 0.000 2.339 42 D HA 0.133 4.774 4.640 0.000 0.000 0.217 42 D C 0.556 176.868 176.300 0.019 0.000 1.050 42 D CA 0.155 54.170 54.000 0.025 0.000 0.856 42 D CB 0.523 41.368 40.800 0.075 0.000 0.922 42 D HN 0.243 nan 8.370 nan 0.000 0.518 43 L N 0.405 121.624 121.223 -0.007 0.000 3.218 43 L HA 0.202 4.542 4.340 0.000 0.000 0.279 43 L C 1.305 178.159 176.870 -0.028 0.000 1.287 43 L CA -0.062 54.776 54.840 -0.002 0.000 1.024 43 L CB 0.579 42.618 42.059 -0.033 0.000 1.409 43 L HN -0.330 nan 8.230 nan 0.000 0.580 44 K N 0.046 120.415 120.400 -0.052 0.000 2.367 44 K HA 0.125 4.445 4.320 0.000 0.000 0.194 44 K C 0.465 177.007 176.600 -0.096 0.000 1.027 44 K CA 0.016 56.261 56.287 -0.069 0.000 1.075 44 K CB 0.523 32.984 32.500 -0.066 0.000 0.845 44 K HN 0.102 nan 8.250 nan 0.000 0.529 45 E N 2.673 122.776 120.200 -0.161 0.000 2.324 45 E HA -0.039 4.311 4.350 0.000 0.000 0.271 45 E C -0.517 175.944 176.600 -0.232 0.000 1.028 45 E CA 0.021 56.228 56.400 -0.321 0.000 0.890 45 E CB 0.409 29.683 29.700 -0.710 0.000 1.004 45 E HN 0.027 nan 8.360 nan 0.000 0.431 46 E N 3.151 123.275 120.200 -0.126 0.000 2.585 46 E HA 0.007 4.357 4.350 0.000 0.000 0.252 46 E C 0.698 177.370 176.600 0.120 0.000 0.981 46 E CA 1.041 57.444 56.400 0.005 0.000 0.943 46 E CB -0.132 29.587 29.700 0.032 0.000 0.923 46 E HN 0.848 nan 8.360 nan 0.000 0.486 47 G N 4.450 113.334 108.800 0.139 0.000 2.234 47 G HA2 -0.366 3.594 3.960 0.000 0.000 0.260 47 G HA3 -0.366 3.594 3.960 0.000 0.000 0.260 47 G C 0.746 175.766 174.900 0.200 0.000 0.987 47 G CA 0.595 45.796 45.100 0.169 0.000 0.625 47 G HN 0.851 nan 8.290 nan 0.000 0.532 48 H N -1.436 117.655 119.070 0.035 0.000 2.357 48 H HA 0.028 4.584 4.556 0.000 0.000 0.301 48 H C 2.341 177.676 175.328 0.012 0.000 1.082 48 H CA 1.288 57.343 56.048 0.013 0.000 1.342 48 H CB -0.053 29.717 29.762 0.012 0.000 1.389 48 H HN 0.462 nan 8.280 nan 0.000 0.511 49 F N 1.437 121.422 119.950 0.057 0.000 2.186 49 F HA -0.163 4.365 4.527 0.000 0.000 0.299 49 F C 2.304 178.092 175.800 -0.020 0.000 1.090 49 F CA 0.540 58.530 58.000 -0.018 0.000 1.307 49 F CB -0.315 38.667 39.000 -0.031 0.000 1.019 49 F HN -0.001 nan 8.300 nan 0.000 0.489 50 L N -0.042 121.166 121.223 -0.024 0.000 2.042 50 L HA -0.223 4.117 4.340 0.000 0.000 0.210 50 L C 2.401 179.156 176.870 -0.192 0.000 1.076 50 L CA 2.221 57.000 54.840 -0.101 0.000 0.749 50 L CB -1.196 40.883 42.059 0.033 0.000 0.893 50 L HN 0.104 nan 8.230 nan 0.000 0.432 51 S N -0.579 115.032 115.700 -0.148 0.000 2.368 51 S HA -0.051 4.419 4.470 0.000 0.000 0.225 51 S C 1.140 175.605 174.600 -0.226 0.000 1.030 51 S CA 0.559 58.666 58.200 -0.156 0.000 0.999 51 S CB -0.441 62.675 63.200 -0.140 0.000 0.844 51 S HN 0.315 nan 8.310 nan 0.000 0.459 55 A N 1.777 124.523 122.820 -0.123 0.000 2.178 55 A HA 0.116 4.436 4.320 0.000 0.000 0.211 55 A C 0.907 178.443 177.584 -0.080 0.000 1.157 55 A CA 0.490 52.472 52.037 -0.092 0.000 0.780 55 A CB -0.106 18.838 19.000 -0.093 0.000 0.828 55 A HN 0.297 nan 8.150 nan 0.000 0.476 56 S N -0.306 115.335 115.700 -0.097 0.000 2.572 56 S HA 0.236 4.706 4.470 0.000 0.000 0.279 56 S C 0.522 175.096 174.600 -0.043 0.000 1.341 56 S CA -0.142 58.018 58.200 -0.067 0.000 1.043 56 S CB 1.032 64.188 63.200 -0.072 0.000 0.887 56 S HN 0.353 nan 8.310 nan 0.000 0.516 57 K N 0.863 121.247 120.400 -0.025 0.000 2.296 57 K HA 0.040 4.360 4.320 0.000 0.000 0.200 57 K C 0.587 177.179 176.600 -0.014 0.000 1.048 57 K CA 0.861 57.138 56.287 -0.017 0.000 0.966 57 K CB -0.031 32.463 32.500 -0.010 0.000 0.754 57 K HN 0.832 nan 8.250 nan 0.000 0.466 58 S N -0.785 114.908 115.700 -0.012 0.000 2.607 58 S HA 0.352 4.822 4.470 0.000 0.000 0.273 58 S C -0.458 174.135 174.600 -0.011 0.000 1.148 58 S CA -1.130 57.064 58.200 -0.010 0.000 0.833 58 S CB 1.066 64.265 63.200 -0.002 0.000 1.130 58 S HN 0.011 nan 8.310 nan 0.000 0.470 59 L N 2.000 123.216 121.223 -0.013 0.000 2.525 59 L HA 0.230 4.570 4.340 0.000 0.000 0.278 59 L C -2.006 174.868 176.870 0.007 0.000 1.218 59 L CA -1.209 53.623 54.840 -0.014 0.000 0.878 59 L CB 0.053 42.096 42.059 -0.027 0.000 1.127 59 L HN 0.555 nan 8.230 nan 0.000 0.492 60 P HA 0.086 nan 4.420 nan 0.000 0.269 60 P C -1.119 176.208 177.300 0.045 0.000 1.217 60 P CA -0.059 63.099 63.100 0.097 0.000 0.783 60 P CB 0.515 32.367 31.700 0.254 0.000 0.898 61 K N 0.906 121.340 120.400 0.057 0.000 2.426 61 K HA 0.376 4.696 4.320 0.000 0.000 0.254 61 K C -0.214 176.417 176.600 0.051 0.000 0.936 61 K CA -0.441 55.861 56.287 0.026 0.000 0.801 61 K CB 1.819 34.336 32.500 0.029 0.000 1.139 61 K HN 0.501 nan 8.250 nan 0.000 0.424 62 T N -1.339 113.256 114.554 0.070 0.000 2.918 62 T HA 0.580 4.930 4.350 0.000 0.000 0.283 62 T C 0.155 174.899 174.700 0.073 0.000 1.001 62 T CA -0.536 61.617 62.100 0.089 0.000 1.041 62 T CB 1.169 70.140 68.868 0.171 0.000 1.028 62 T HN 0.251 nan 8.240 nan 0.000 0.511 63 S N 1.237 116.960 115.700 0.039 0.000 2.541 63 S HA 0.372 4.842 4.470 0.000 0.000 0.280 63 S C -0.364 174.239 174.600 0.005 0.000 1.112 63 S CA -1.046 57.167 58.200 0.022 0.000 0.925 63 S CB 1.749 64.955 63.200 0.010 0.000 1.067 63 S HN 0.965 nan 8.310 nan 0.000 0.479 64 Q N 1.544 121.347 119.800 0.006 0.000 2.524 64 Q HA 0.314 4.654 4.340 0.000 0.000 0.246 64 Q C -2.633 173.368 176.000 0.000 0.000 1.063 64 Q CA -1.272 54.536 55.803 0.008 0.000 0.945 64 Q CB -0.705 28.045 28.738 0.021 0.000 1.292 64 Q HN 0.170 nan 8.270 nan 0.000 0.518 65 P HA 0.203 nan 4.420 nan 0.000 0.271 65 P C -2.459 174.833 177.300 -0.014 0.000 1.218 65 P CA -1.165 61.873 63.100 -0.103 0.000 0.780 65 P CB -0.135 31.334 31.700 -0.386 0.000 0.901 66 P HA -0.036 nan 4.420 nan 0.000 0.267 66 P C 1.065 178.417 177.300 0.086 0.000 1.200 66 P CA 0.064 63.170 63.100 0.010 0.000 0.772 66 P CB 0.355 32.042 31.700 -0.022 0.000 0.855 67 V N 2.934 122.917 119.914 0.115 0.000 2.324 67 V HA -0.240 3.880 4.120 0.000 0.000 0.250 67 V C 2.531 178.710 176.094 0.141 0.000 1.060 67 V CA 2.756 65.152 62.300 0.161 0.000 1.042 67 V CB -1.692 30.185 31.823 0.089 0.000 0.650 67 V HN 0.859 nan 8.190 nan 0.000 0.450 68 G N -0.478 108.363 108.800 0.069 0.000 2.450 68 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 68 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 68 G C 1.559 176.467 174.900 0.013 0.000 1.130 68 G CA 1.114 46.239 45.100 0.041 0.000 0.760 68 G HN 0.464 nan 8.290 nan 0.000 0.557 69 L N -0.593 120.610 121.223 -0.033 0.000 2.072 69 L HA 0.253 4.593 4.340 0.000 0.000 0.205 69 L C 2.529 179.292 176.870 -0.179 0.000 1.079 69 L CA 1.379 56.141 54.840 -0.130 0.000 0.752 69 L CB -0.564 41.367 42.059 -0.214 0.000 0.906 69 L HN 0.226 nan 8.230 nan 0.000 0.436 70 F N -0.210 119.660 119.950 -0.133 0.000 2.102 70 F HA -0.250 4.277 4.527 0.000 0.000 0.298 70 F C 2.517 178.196 175.800 -0.202 0.000 1.105 70 F CA 1.403 59.249 58.000 -0.257 0.000 1.239 70 F CB -0.721 38.215 39.000 -0.106 0.000 0.991 70 F HN 0.221 nan 8.300 nan 0.000 0.474 71 A N -0.026 122.912 122.820 0.197 0.000 1.873 71 A HA -0.228 4.092 4.320 0.000 0.000 0.218 71 A C 2.155 179.804 177.584 0.108 0.000 1.193 71 A CA 1.988 54.137 52.037 0.187 0.000 0.629 71 A CB -0.662 18.416 19.000 0.130 0.000 0.826 71 A HN 0.302 nan 8.150 nan 0.000 0.447 72 E N -0.562 119.657 120.200 0.032 0.000 2.072 72 E HA -0.109 4.241 4.350 0.000 0.000 0.191 72 E C 2.200 178.789 176.600 -0.018 0.000 0.985 72 E CA 1.576 57.980 56.400 0.006 0.000 0.801 72 E CB -0.959 28.730 29.700 -0.019 0.000 0.750 72 E HN 0.618 nan 8.360 nan 0.000 0.452 73 T N 1.064 115.559 114.554 -0.099 0.000 2.665 73 T HA -0.185 4.165 4.350 0.000 0.000 0.268 73 T C 1.723 176.390 174.700 -0.056 0.000 1.035 73 T CA 1.512 63.521 62.100 -0.152 0.000 1.151 73 T CB -0.390 68.287 68.868 -0.318 0.000 0.862 73 T HN 0.174 nan 8.240 nan 0.000 0.438 74 Y N 1.411 121.764 120.300 0.088 0.000 2.263 74 Y HA 0.048 4.599 4.550 0.000 0.000 0.292 74 Y C 2.470 178.399 175.900 0.047 0.000 1.130 74 Y CA 0.130 58.275 58.100 0.076 0.000 1.179 74 Y CB -0.656 37.856 38.460 0.087 0.000 0.998 74 Y HN 0.341 nan 8.280 nan 0.000 0.532 75 E N 0.050 120.361 120.200 0.185 0.000 2.058 75 E HA -0.227 4.123 4.350 0.000 0.000 0.194 75 E C 1.886 178.532 176.600 0.076 0.000 0.997 75 E CA 1.358 57.822 56.400 0.107 0.000 0.801 75 E CB -0.186 29.559 29.700 0.076 0.000 0.746 75 E HN 0.412 nan 8.360 nan 0.000 0.450 76 N N 0.673 119.408 118.700 0.058 0.000 2.104 76 N HA -0.151 4.589 4.740 0.000 0.000 0.190 76 N C 1.934 177.473 175.510 0.048 0.000 1.024 76 N CA 0.907 53.980 53.050 0.038 0.000 0.853 76 N CB -0.317 38.180 38.487 0.016 0.000 1.008 76 N HN 0.146 nan 8.380 nan 0.000 0.424 77 L N 0.221 121.489 121.223 0.074 0.000 2.017 77 L HA -0.139 4.201 4.340 0.000 0.000 0.208 77 L C 2.261 179.172 176.870 0.069 0.000 1.073 77 L CA 0.853 55.741 54.840 0.081 0.000 0.745 77 L CB -0.612 41.523 42.059 0.127 0.000 0.894 77 L HN -0.022 nan 8.230 nan 0.000 0.432 78 V N 0.046 120.006 119.914 0.077 0.000 2.332 78 V HA -0.329 3.791 4.120 0.000 0.000 0.248 78 V C 2.449 178.565 176.094 0.038 0.000 1.055 78 V CA 1.872 64.204 62.300 0.053 0.000 1.038 78 V CB -0.577 31.277 31.823 0.052 0.000 0.651 78 V HN 0.434 nan 8.190 nan 0.000 0.450 79 K N -0.213 120.210 120.400 0.038 0.000 2.209 79 K HA -0.161 4.159 4.320 0.000 0.000 0.204 79 K C 1.960 178.574 176.600 0.023 0.000 1.048 79 K CA 1.125 57.429 56.287 0.027 0.000 0.940 79 K CB -0.161 32.355 32.500 0.025 0.000 0.729 79 K HN 0.414 nan 8.250 nan 0.000 0.451 80 K N -0.593 119.823 120.400 0.026 0.000 2.444 80 K HA 0.022 4.342 4.320 0.000 0.000 0.193 80 K C 0.687 177.299 176.600 0.021 0.000 1.024 80 K CA 0.490 56.790 56.287 0.022 0.000 1.077 80 K CB 0.662 33.176 32.500 0.024 0.000 0.833 80 K HN 0.338 nan 8.250 nan 0.000 0.517 81 G N 0.918 109.731 108.800 0.022 0.000 2.144 81 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 81 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 81 G C 0.001 174.913 174.900 0.020 0.000 0.988 81 G CA -0.271 44.840 45.100 0.018 0.000 0.659 81 G HN 0.086 nan 8.290 nan 0.000 0.522 82 V N 1.771 121.701 119.914 0.027 0.000 2.508 82 V HA 0.437 4.557 4.120 0.000 0.000 0.281 82 V C 1.775 177.882 176.094 0.022 0.000 1.041 82 V CA 1.108 63.425 62.300 0.028 0.000 1.016 82 V CB 1.158 33.007 31.823 0.043 0.000 0.984 82 V HN 0.704 nan 8.190 nan 0.000 0.478 83 T N -0.635 113.928 114.554 0.014 0.000 3.022 83 T HA 0.203 4.553 4.350 0.000 0.000 0.250 83 T C 0.268 174.967 174.700 -0.001 0.000 1.060 83 T CA 0.017 62.121 62.100 0.006 0.000 1.013 83 T CB 0.294 69.164 68.868 0.004 0.000 0.982 83 T HN 0.590 nan 8.240 nan 0.000 0.508 84 D N 0.367 120.767 120.400 0.001 0.000 2.977 84 D HA 0.480 5.120 4.640 0.000 0.000 0.220 84 D C -1.419 174.881 176.300 -0.000 0.000 1.267 84 D CA -0.431 53.564 54.000 -0.009 0.000 0.884 84 D CB 2.514 43.308 40.800 -0.009 0.000 1.667 84 D HN 0.247 nan 8.370 nan 0.000 0.536 85 I N 1.522 122.083 120.570 -0.015 0.000 2.436 85 I HA 0.309 4.479 4.170 0.000 0.000 0.289 85 I C -0.275 175.834 176.117 -0.012 0.000 1.010 85 I CA -0.951 60.355 61.300 0.010 0.000 1.098 85 I CB 2.270 40.289 38.000 0.031 0.000 1.266 85 I HN -0.036 nan 8.210 nan 0.000 0.434 86 V N 5.538 125.458 119.914 0.010 0.000 2.350 86 V HA 0.614 4.734 4.120 0.000 0.000 0.276 86 V C 0.334 176.430 176.094 0.003 0.000 1.028 86 V CA -0.531 61.765 62.300 -0.006 0.000 0.860 86 V CB 1.270 33.089 31.823 -0.006 0.000 0.990 86 V HN 0.807 nan 8.190 nan 0.000 0.453 87 A N 6.906 129.718 122.820 -0.013 0.000 2.258 87 A HA 0.841 5.161 4.320 0.000 0.000 0.316 87 A C -0.578 176.873 177.584 -0.221 0.000 1.279 87 A CA -0.405 51.596 52.037 -0.059 0.000 0.876 87 A CB 0.286 19.372 19.000 0.143 0.000 1.170 87 A HN 0.794 nan 8.150 nan 0.000 0.520 88 I N 3.927 124.285 120.570 -0.354 0.000 2.378 88 I HA 0.387 4.557 4.170 0.000 0.000 0.291 88 I C -0.356 175.491 176.117 -0.450 0.000 0.992 88 I CA -0.359 60.775 61.300 -0.277 0.000 1.154 88 I CB 1.250 39.181 38.000 -0.115 0.000 1.315 88 I HN 0.640 nan 8.210 nan 0.000 0.448 89 H N 5.124 124.212 119.070 0.031 0.000 2.834 89 H HA 0.496 5.052 4.556 0.000 0.000 0.369 89 H C -0.443 174.888 175.328 0.004 0.000 1.174 89 H CA -0.832 55.234 56.048 0.029 0.000 1.165 89 H CB 2.230 32.008 29.762 0.025 0.000 1.820 89 H HN 0.514 nan 8.280 nan 0.000 0.558 90 L N -0.293 121.021 121.223 0.153 0.000 2.482 90 L HA 0.252 4.592 4.340 0.000 0.000 0.273 90 L C 0.737 177.611 176.870 0.008 0.000 1.228 90 L CA -0.378 54.491 54.840 0.049 0.000 0.827 90 L CB 0.390 42.460 42.059 0.017 0.000 1.099 90 L HN 0.396 nan 8.230 nan 0.000 0.494 91 S N 2.038 117.707 115.700 -0.051 0.000 2.558 91 S HA 0.133 4.603 4.470 0.000 0.000 0.293 91 S C -1.116 173.440 174.600 -0.074 0.000 1.292 91 S CA -0.703 57.441 58.200 -0.092 0.000 1.063 91 S CB 0.408 63.519 63.200 -0.149 0.000 0.831 91 S HN 0.754 nan 8.310 nan 0.000 0.499 92 P HA -0.036 nan 4.420 nan 0.000 0.225 92 P C 1.057 178.313 177.300 -0.073 0.000 1.148 92 P CA 1.140 64.201 63.100 -0.066 0.000 0.779 92 P CB -0.190 31.474 31.700 -0.060 0.000 0.780 93 A N -0.184 122.585 122.820 -0.086 0.000 2.019 93 A HA -0.093 4.227 4.320 0.000 0.000 0.219 93 A C 2.249 179.779 177.584 -0.091 0.000 1.164 93 A CA 1.189 53.175 52.037 -0.085 0.000 0.644 93 A CB -1.207 17.736 19.000 -0.095 0.000 0.805 93 A HN 0.195 nan 8.150 nan 0.000 0.449 94 L N -2.474 118.688 121.223 -0.101 0.000 2.316 94 L HA 0.210 4.550 4.340 0.000 0.000 0.207 94 L C 0.939 177.727 176.870 -0.136 0.000 1.070 94 L CA 0.541 55.303 54.840 -0.129 0.000 0.820 94 L CB 0.196 42.177 42.059 -0.130 0.000 0.992 94 L HN 0.317 nan 8.230 nan 0.000 0.466 95 S N -1.421 114.220 115.700 -0.098 0.000 2.550 95 S HA 0.512 4.983 4.470 0.000 0.000 0.270 95 S C 0.276 174.840 174.600 -0.061 0.000 1.145 95 S CA -0.198 57.953 58.200 -0.081 0.000 0.852 95 S CB 1.753 64.908 63.200 -0.075 0.000 1.119 95 S HN 0.149 nan 8.310 nan 0.000 0.465 96 G N 1.414 110.184 108.800 -0.049 0.000 3.088 96 G HA2 0.095 4.055 3.960 0.000 0.000 0.212 96 G HA3 0.095 4.055 3.960 0.000 0.000 0.212 96 G C 0.961 175.827 174.900 -0.057 0.000 1.173 96 G CA 0.649 45.721 45.100 -0.048 0.000 0.779 96 G HN 0.723 nan 8.290 nan 0.000 0.540 97 T N 0.982 115.504 114.554 -0.054 0.000 2.699 97 T HA -0.210 4.141 4.350 0.000 0.000 0.268 97 T C 2.188 176.744 174.700 -0.239 0.000 1.036 97 T CA 1.085 63.147 62.100 -0.062 0.000 1.147 97 T CB -0.107 68.741 68.868 -0.035 0.000 0.862 97 T HN 0.358 nan 8.240 nan 0.000 0.446 98 I N 0.732 121.175 120.570 -0.212 0.000 2.286 98 I HA -0.163 4.007 4.170 0.000 0.000 0.248 98 I C 2.378 178.364 176.117 -0.219 0.000 1.115 98 I CA 1.414 62.578 61.300 -0.227 0.000 1.392 98 I CB -0.041 37.930 38.000 -0.048 0.000 1.065 98 I HN 0.131 nan 8.210 nan 0.000 0.418 99 E N 1.119 121.227 120.200 -0.153 0.000 2.051 99 E HA -0.200 4.150 4.350 0.000 0.000 0.192 99 E C 2.239 178.742 176.600 -0.161 0.000 0.991 99 E CA 1.406 57.730 56.400 -0.127 0.000 0.799 99 E CB -0.538 29.116 29.700 -0.077 0.000 0.748 99 E HN 0.602 nan 8.360 nan 0.000 0.449 100 A N 1.023 123.745 122.820 -0.163 0.000 1.940 100 A HA -0.198 4.122 4.320 0.000 0.000 0.219 100 A C 2.448 179.786 177.584 -0.410 0.000 1.176 100 A CA 2.008 53.972 52.037 -0.122 0.000 0.631 100 A CB -0.659 18.393 19.000 0.086 0.000 0.814 100 A HN 0.252 nan 8.150 nan 0.000 0.446 101 S N -0.709 114.410 115.700 -0.969 0.000 2.348 101 S HA -0.226 4.244 4.470 0.000 0.000 0.221 101 S C 2.253 176.591 174.600 -0.436 0.000 1.033 101 S CA 1.643 58.967 58.200 -1.459 0.000 1.010 101 S CB -0.382 62.108 63.200 -1.185 0.000 0.891 101 S HN 0.651 nan 8.310 nan 0.000 0.442 102 R N 0.351 120.681 120.500 -0.283 0.000 2.083 102 R HA -0.136 4.204 4.340 0.000 0.000 0.237 102 R C 2.487 178.728 176.300 -0.098 0.000 1.137 102 R CA 2.047 58.056 56.100 -0.151 0.000 0.951 102 R CB -0.400 29.830 30.300 -0.117 0.000 0.851 102 R HN 0.527 nan 8.270 nan 0.000 0.434 103 Q N -0.868 118.880 119.800 -0.087 0.000 2.124 103 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 103 Q C 2.097 178.111 176.000 0.025 0.000 0.977 103 Q CA 1.531 57.317 55.803 -0.029 0.000 0.850 103 Q CB -0.199 28.527 28.738 -0.020 0.000 0.901 103 Q HN 0.578 nan 8.270 nan 0.000 0.429 104 G N 0.612 109.454 108.800 0.069 0.000 2.402 104 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 104 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 104 G C 1.494 176.552 174.900 0.262 0.000 1.162 104 G CA 0.773 45.998 45.100 0.209 0.000 0.777 104 G HN 0.419 nan 8.290 nan 0.000 0.539 105 A N 0.914 123.845 122.820 0.185 0.000 1.908 105 A HA -0.056 4.264 4.320 0.000 0.000 0.218 105 A C 2.142 179.705 177.584 -0.034 0.000 1.181 105 A CA 1.987 53.985 52.037 -0.065 0.000 0.627 105 A CB -0.441 18.342 19.000 -0.361 0.000 0.818 105 A HN 0.460 nan 8.150 nan 0.000 0.445 106 E N -0.364 119.822 120.200 -0.023 0.000 2.058 106 E HA -0.189 4.161 4.350 0.000 0.000 0.194 106 E C 1.925 178.531 176.600 0.011 0.000 0.997 106 E CA 1.416 57.807 56.400 -0.016 0.000 0.801 106 E CB -0.322 29.368 29.700 -0.017 0.000 0.746 106 E HN 0.712 nan 8.360 nan 0.000 0.450 107 I N 0.944 121.537 120.570 0.038 0.000 2.179 107 I HA -0.249 3.921 4.170 0.000 0.000 0.242 107 I C 2.440 178.589 176.117 0.054 0.000 1.088 107 I CA 0.981 62.308 61.300 0.046 0.000 1.357 107 I CB -0.284 37.753 38.000 0.061 0.000 1.051 107 I HN 0.073 nan 8.210 nan 0.000 0.409 108 A N -0.266 122.604 122.820 0.084 0.000 2.172 108 A HA -0.133 4.187 4.320 0.000 0.000 0.216 108 A C 0.972 178.584 177.584 0.047 0.000 1.154 108 A CA 0.599 52.690 52.037 0.090 0.000 0.701 108 A CB -0.237 18.867 19.000 0.174 0.000 0.789 108 A HN 0.516 nan 8.150 nan 0.000 0.465 109 E N -2.049 118.162 120.200 0.019 0.000 2.440 109 E HA -0.235 4.115 4.350 0.000 0.000 0.246 109 E C 0.201 176.791 176.600 -0.016 0.000 1.165 109 E CA 0.881 57.279 56.400 -0.003 0.000 0.726 109 E CB -2.497 27.204 29.700 0.003 0.000 1.271 109 E HN 0.863 nan 8.360 nan 0.000 0.397 110 A N 1.281 124.077 122.820 -0.040 0.000 2.303 110 A HA 0.564 4.884 4.320 0.000 0.000 0.317 110 A C -1.809 175.704 177.584 -0.118 0.000 1.149 110 A CA -1.285 50.713 52.037 -0.065 0.000 0.822 110 A CB 0.622 19.581 19.000 -0.068 0.000 1.131 110 A HN -0.047 nan 8.150 nan 0.000 0.493 111 P HA 0.220 nan 4.420 nan 0.000 0.230 111 P C -0.862 176.359 177.300 -0.131 0.000 1.791 111 P CA 0.140 63.186 63.100 -0.090 0.000 1.020 111 P CB -0.226 31.444 31.700 -0.049 0.000 1.977 112 V N 1.764 121.551 119.914 -0.212 0.000 2.407 112 V HA 0.254 4.374 4.120 0.000 0.000 0.278 112 V C 0.746 176.741 176.094 -0.165 0.000 1.037 112 V CA -0.056 62.084 62.300 -0.267 0.000 0.900 112 V CB 1.524 32.995 31.823 -0.586 0.000 0.983 112 V HN 0.214 nan 8.190 nan 0.000 0.459 113 T N 4.765 119.254 114.554 -0.108 0.000 2.753 113 T HA 0.400 4.750 4.350 0.000 0.000 0.297 113 T C -0.136 174.528 174.700 -0.061 0.000 0.981 113 T CA -0.232 61.825 62.100 -0.072 0.000 0.956 113 T CB 1.030 69.871 68.868 -0.046 0.000 0.936 113 T HN 0.368 nan 8.240 nan 0.000 0.463 114 V N 6.237 126.118 119.914 -0.056 0.000 2.385 114 V HA 0.399 4.519 4.120 0.000 0.000 0.269 114 V C 0.011 176.099 176.094 -0.010 0.000 1.043 114 V CA -0.619 61.669 62.300 -0.020 0.000 0.906 114 V CB 0.630 32.440 31.823 -0.022 0.000 0.995 114 V HN 0.715 nan 8.190 nan 0.000 0.467 115 L N 3.762 124.981 121.223 -0.006 0.000 2.329 115 L HA 0.541 4.881 4.340 0.000 0.000 0.279 115 L C -0.258 176.617 176.870 0.008 0.000 1.014 115 L CA -0.734 54.102 54.840 -0.007 0.000 0.814 115 L CB 1.957 44.008 42.059 -0.014 0.000 1.257 115 L HN 0.506 nan 8.230 nan 0.000 0.424 116 D N 1.004 121.404 120.400 -0.000 0.000 2.336 116 D HA 0.041 4.681 4.640 0.000 0.000 0.249 116 D C 1.171 177.460 176.300 -0.018 0.000 1.213 116 D CA -0.072 53.922 54.000 -0.010 0.000 0.870 116 D CB 1.455 42.231 40.800 -0.040 0.000 1.076 116 D HN 0.557 nan 8.370 nan 0.000 0.483 117 S N 3.037 118.738 115.700 0.001 0.000 2.423 117 S HA 0.006 4.476 4.470 0.000 0.000 0.231 117 S C 1.867 176.448 174.600 -0.033 0.000 1.014 117 S CA 0.875 59.103 58.200 0.047 0.000 0.965 117 S CB -0.454 62.801 63.200 0.092 0.000 0.785 117 S HN 0.971 nan 8.310 nan 0.000 0.495 118 G N -0.127 108.537 108.800 -0.225 0.000 2.205 118 G HA2 -0.234 3.726 3.960 0.000 0.000 0.261 118 G HA3 -0.234 3.726 3.960 0.000 0.000 0.261 118 G C 0.118 174.449 174.900 -0.949 0.000 0.980 118 G CA 0.651 45.373 45.100 -0.630 0.000 0.632 118 G HN 0.577 nan 8.290 nan 0.000 0.533 119 F N -1.278 118.636 119.950 -0.059 0.000 3.430 119 F HA 0.882 5.409 4.527 0.000 0.000 0.299 119 F C 0.662 176.408 175.800 -0.090 0.000 1.472 119 F CA 0.144 58.090 58.000 -0.089 0.000 1.004 119 F CB 0.872 39.806 39.000 -0.111 0.000 1.708 119 F HN 0.315 nan 8.300 nan 0.000 0.435 120 T N -1.700 112.926 114.554 0.120 0.000 2.648 120 T HA 0.377 4.727 4.350 0.000 0.000 0.300 120 T C -1.266 173.396 174.700 -0.062 0.000 1.751 120 T CA 0.305 62.409 62.100 0.008 0.000 0.959 120 T CB 0.655 69.510 68.868 -0.021 0.000 1.888 120 T HN 0.844 nan 8.240 nan 0.000 0.480 121 D N -0.337 120.012 120.400 -0.086 0.000 3.393 121 D HA -0.202 4.438 4.640 0.000 0.000 0.178 121 D C 1.067 177.246 176.300 -0.201 0.000 1.201 121 D CA 2.013 55.936 54.000 -0.128 0.000 1.086 121 D CB -0.804 39.923 40.800 -0.122 0.000 0.568 121 D HN 0.651 nan 8.370 nan 0.000 0.637 122 Q N -0.377 119.259 119.800 -0.274 0.000 2.245 122 Q HA 0.256 4.596 4.340 0.000 0.000 0.201 122 Q C 0.920 176.342 176.000 -0.964 0.000 0.955 122 Q CA 0.814 56.360 55.803 -0.428 0.000 0.870 122 Q CB 0.096 28.657 28.738 -0.296 0.000 0.945 122 Q HN 0.440 nan 8.270 nan 0.000 0.461 126 F N 3.081 123.010 119.950 -0.036 0.000 2.087 126 F HA -0.201 4.326 4.527 0.000 0.000 0.299 126 F C 2.338 178.129 175.800 -0.014 0.000 1.100 126 F CA 1.837 59.815 58.000 -0.036 0.000 1.226 126 F CB -1.019 37.941 39.000 -0.066 0.000 0.983 126 F HN 0.248 nan 8.300 nan 0.000 0.479 127 Q N -0.380 119.525 119.800 0.176 0.000 2.049 127 Q HA -0.088 4.252 4.340 0.000 0.000 0.198 127 Q C 2.427 178.467 176.000 0.067 0.000 0.971 127 Q CA 1.381 57.250 55.803 0.110 0.000 0.833 127 Q CB -0.421 28.375 28.738 0.096 0.000 0.896 127 Q HN 0.242 nan 8.270 nan 0.000 0.434 128 V N 0.285 120.226 119.914 0.045 0.000 2.343 128 V HA -0.218 3.902 4.120 0.000 0.000 0.247 128 V C 2.158 178.270 176.094 0.031 0.000 1.051 128 V CA 1.360 63.673 62.300 0.021 0.000 1.036 128 V CB -0.371 31.452 31.823 0.001 0.000 0.654 128 V HN 0.182 nan 8.190 nan 0.000 0.451 129 V N -0.018 119.926 119.914 0.050 0.000 2.379 129 V HA -0.213 3.907 4.120 0.000 0.000 0.245 129 V C 2.515 178.634 176.094 0.041 0.000 1.044 129 V CA 2.112 64.440 62.300 0.046 0.000 1.036 129 V CB -0.452 31.410 31.823 0.064 0.000 0.664 129 V HN 0.648 nan 8.190 nan 0.000 0.453 130 E N 1.153 121.383 120.200 0.051 0.000 2.038 130 E HA -0.222 4.128 4.350 0.000 0.000 0.195 130 E C 2.110 178.727 176.600 0.029 0.000 1.000 130 E CA 1.981 58.404 56.400 0.038 0.000 0.803 130 E CB -0.529 29.198 29.700 0.045 0.000 0.750 130 E HN 0.482 nan 8.360 nan 0.000 0.448 131 A N 0.749 123.587 122.820 0.030 0.000 1.908 131 A HA -0.071 4.249 4.320 0.000 0.000 0.218 131 A C 2.457 180.052 177.584 0.018 0.000 1.181 131 A CA 2.259 54.309 52.037 0.021 0.000 0.627 131 A CB -1.084 17.927 19.000 0.018 0.000 0.818 131 A HN 0.437 nan 8.150 nan 0.000 0.445 132 A N -0.237 122.594 122.820 0.019 0.000 1.898 132 A HA 0.002 4.322 4.320 0.000 0.000 0.216 132 A C 1.585 179.178 177.584 0.015 0.000 1.181 132 A CA 1.452 53.499 52.037 0.017 0.000 0.620 132 A CB -0.395 18.614 19.000 0.016 0.000 0.819 132 A HN 0.605 nan 8.150 nan 0.000 0.442 136 K N 0.806 121.212 120.400 0.011 0.000 2.097 136 K HA -0.019 4.301 4.320 0.000 0.000 0.206 136 K C 1.764 178.368 176.600 0.008 0.000 1.049 136 K CA 1.537 57.830 56.287 0.009 0.000 0.933 136 K CB -0.211 32.295 32.500 0.009 0.000 0.717 136 K HN 0.542 nan 8.250 nan 0.000 0.442 137 A N 0.055 122.880 122.820 0.007 0.000 2.209 137 A HA 0.120 4.440 4.320 0.000 0.000 0.212 137 A C 1.288 178.875 177.584 0.006 0.000 1.158 137 A CA 1.022 53.062 52.037 0.006 0.000 0.742 137 A CB -0.476 18.528 19.000 0.006 0.000 0.790 137 A HN 0.570 nan 8.150 nan 0.000 0.472 138 G N -1.947 106.857 108.800 0.007 0.000 2.136 138 G HA2 0.099 4.059 3.960 0.000 0.000 0.242 138 G HA3 0.099 4.059 3.960 0.000 0.000 0.242 138 G C 0.436 175.340 174.900 0.006 0.000 0.989 138 G CA 0.333 45.437 45.100 0.006 0.000 0.682 138 G HN 1.586 nan 8.290 nan 0.000 0.522 139 A N 0.190 123.014 122.820 0.006 0.000 2.466 139 A HA 0.651 4.971 4.320 0.000 0.000 0.238 139 A C 1.256 178.843 177.584 0.005 0.000 1.074 139 A CA 0.998 53.039 52.037 0.006 0.000 0.774 139 A CB 0.218 19.223 19.000 0.007 0.000 1.015 139 A HN 2.090 nan 8.150 nan 0.000 0.498 140 S N 1.230 116.933 115.700 0.005 0.000 2.593 140 S HA 0.234 4.704 4.470 0.000 0.000 0.269 140 S C 1.074 175.676 174.600 0.003 0.000 1.334 140 S CA -0.015 58.187 58.200 0.003 0.000 1.015 140 S CB 0.568 63.769 63.200 0.003 0.000 0.912 140 S HN 1.185 nan 8.310 nan 0.000 0.541 141 L N 1.742 122.966 121.223 0.001 0.000 2.013 141 L HA -0.157 4.183 4.340 0.000 0.000 0.212 141 L C 2.019 178.889 176.870 0.000 0.000 1.073 141 L CA 2.041 56.880 54.840 -0.001 0.000 0.753 141 L CB -1.362 40.694 42.059 -0.005 0.000 0.890 141 L HN 0.764 nan 8.230 nan 0.000 0.432 142 N N -0.123 118.577 118.700 0.000 0.000 2.166 142 N HA -0.181 4.559 4.740 0.000 0.000 0.186 142 N C 1.764 177.277 175.510 0.005 0.000 1.019 142 N CA 1.604 54.655 53.050 0.002 0.000 0.856 142 N CB -0.185 38.303 38.487 0.001 0.000 0.993 142 N HN 0.560 nan 8.380 nan 0.000 0.426 143 E N 0.453 120.657 120.200 0.006 0.000 2.077 143 E HA -0.063 4.287 4.350 0.000 0.000 0.193 143 E C 2.020 178.626 176.600 0.010 0.000 0.989 143 E CA 0.629 57.034 56.400 0.008 0.000 0.800 143 E CB -0.079 29.625 29.700 0.008 0.000 0.746 143 E HN 0.326 nan 8.360 nan 0.000 0.452 144 I N 1.051 121.626 120.570 0.009 0.000 2.163 144 I HA -0.310 3.860 4.170 0.000 0.000 0.243 144 I C 2.341 178.466 176.117 0.013 0.000 1.085 144 I CA 1.093 62.400 61.300 0.011 0.000 1.347 144 I CB -0.237 37.768 38.000 0.009 0.000 1.044 144 I HN 0.131 nan 8.210 nan 0.000 0.408 145 L N 0.375 121.604 121.223 0.009 0.000 2.017 145 L HA -0.232 4.108 4.340 0.000 0.000 0.208 145 L C 2.887 179.766 176.870 0.016 0.000 1.073 145 L CA 1.441 56.287 54.840 0.010 0.000 0.745 145 L CB -0.832 41.229 42.059 0.003 0.000 0.894 145 L HN 0.267 nan 8.230 nan 0.000 0.432 146 A N 0.125 122.954 122.820 0.015 0.000 1.883 146 A HA -0.215 4.105 4.320 0.000 0.000 0.217 146 A C 2.531 180.130 177.584 0.025 0.000 1.186 146 A CA 1.950 53.999 52.037 0.019 0.000 0.624 146 A CB -0.760 18.249 19.000 0.016 0.000 0.822 146 A HN 0.423 nan 8.150 nan 0.000 0.444 147 A N -0.736 122.099 122.820 0.024 0.000 1.933 147 A HA 0.021 4.341 4.320 0.000 0.000 0.218 147 A C 2.238 179.845 177.584 0.039 0.000 1.175 147 A CA 1.765 53.819 52.037 0.029 0.000 0.628 147 A CB -0.887 18.128 19.000 0.024 0.000 0.814 147 A HN 0.393 nan 8.150 nan 0.000 0.444 148 V N -0.166 119.772 119.914 0.039 0.000 2.295 148 V HA -0.267 3.853 4.120 0.000 0.000 0.246 148 V C 2.753 178.886 176.094 0.065 0.000 1.049 148 V CA 2.335 64.666 62.300 0.052 0.000 1.024 148 V CB -0.713 31.134 31.823 0.040 0.000 0.648 148 V HN 0.690 nan 8.190 nan 0.000 0.447 149 Q N 0.637 120.468 119.800 0.051 0.000 2.084 149 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 149 Q C 2.122 178.163 176.000 0.068 0.000 0.978 149 Q CA 2.219 58.055 55.803 0.056 0.000 0.844 149 Q CB -0.683 28.078 28.738 0.038 0.000 0.898 149 Q HN 0.584 nan 8.270 nan 0.000 0.426 150 A N 0.338 123.193 122.820 0.059 0.000 1.865 150 A HA -0.177 4.143 4.320 0.000 0.000 0.217 150 A C 2.196 179.827 177.584 0.078 0.000 1.191 150 A CA 1.666 53.739 52.037 0.061 0.000 0.623 150 A CB -0.863 18.164 19.000 0.045 0.000 0.826 150 A HN 0.477 nan 8.150 nan 0.000 0.444 151 I N -0.540 120.079 120.570 0.080 0.000 2.163 151 I HA -0.293 3.877 4.170 0.000 0.000 0.243 151 I C 2.600 178.804 176.117 0.145 0.000 1.085 151 I CA 1.980 63.337 61.300 0.095 0.000 1.347 151 I CB -0.313 37.745 38.000 0.097 0.000 1.044 151 I HN 0.424 nan 8.210 nan 0.000 0.408 152 K N 1.101 121.604 120.400 0.172 0.000 2.063 152 K HA -0.234 4.086 4.320 0.000 0.000 0.208 152 K C 2.235 178.991 176.600 0.260 0.000 1.048 152 K CA 2.112 58.557 56.287 0.264 0.000 0.928 152 K CB -0.129 32.495 32.500 0.206 0.000 0.713 152 K HN 0.387 nan 8.250 nan 0.000 0.442 153 S N -0.039 115.762 115.700 0.168 0.000 2.474 153 S HA -0.064 4.406 4.470 0.000 0.000 0.235 153 S C 1.253 175.951 174.600 0.163 0.000 0.997 153 S CA 0.861 59.149 58.200 0.146 0.000 0.949 153 S CB -0.000 63.258 63.200 0.097 0.000 0.766 153 S HN 0.310 nan 8.310 nan 0.000 0.517 154 K N 0.768 121.270 120.400 0.169 0.000 2.414 154 K HA 0.243 4.563 4.320 0.000 0.000 0.204 154 K C -0.508 176.223 176.600 0.217 0.000 1.026 154 K CA -0.045 56.360 56.287 0.196 0.000 1.108 154 K CB 0.984 33.578 32.500 0.157 0.000 0.855 154 K HN 0.212 nan 8.250 nan 0.000 0.517 155 T N 1.355 116.012 114.554 0.172 0.000 2.867 155 T HA 0.300 4.650 4.350 0.000 0.000 0.282 155 T C -0.517 174.198 174.700 0.024 0.000 1.000 155 T CA -0.514 61.594 62.100 0.015 0.000 1.042 155 T CB 1.674 70.416 68.868 -0.211 0.000 0.973 155 T HN 0.039 nan 8.240 nan 0.000 0.465 156 E N 1.542 121.720 120.200 -0.037 0.000 2.288 156 E HA 0.622 4.972 4.350 0.000 0.000 0.268 156 E C -1.285 175.160 176.600 -0.258 0.000 0.885 156 E CA -0.795 55.584 56.400 -0.034 0.000 0.767 156 E CB 2.614 32.447 29.700 0.221 0.000 1.220 156 E HN 0.348 nan 8.360 nan 0.000 0.427 157 L N 3.105 124.116 121.223 -0.353 0.000 2.406 157 L HA 0.484 4.824 4.340 0.000 0.000 0.272 157 L C -1.860 174.657 176.870 -0.589 0.000 0.980 157 L CA -0.644 54.003 54.840 -0.322 0.000 0.831 157 L CB 0.755 42.762 42.059 -0.088 0.000 1.253 157 L HN 0.559 nan 8.230 nan 0.000 0.406 158 Y N 5.727 125.980 120.300 -0.078 0.000 2.364 158 Y HA 0.551 5.101 4.550 0.000 0.000 0.340 158 Y C -0.156 175.545 175.900 -0.332 0.000 0.975 158 Y CA -0.674 57.295 58.100 -0.217 0.000 1.089 158 Y CB 2.010 40.308 38.460 -0.270 0.000 1.192 158 Y HN 0.387 nan 8.280 nan 0.000 0.454 159 I N 2.586 122.957 120.570 -0.331 0.000 2.465 159 I HA 0.758 4.928 4.170 0.000 0.000 0.291 159 I C -0.448 175.236 176.117 -0.721 0.000 1.014 159 I CA -0.443 60.546 61.300 -0.518 0.000 1.093 159 I CB 1.474 39.281 38.000 -0.322 0.000 1.267 159 I HN 0.774 nan 8.210 nan 0.000 0.431 160 G N 6.851 114.834 108.800 -1.363 0.000 2.388 160 G HA2 0.606 4.566 3.960 0.000 0.000 0.330 160 G HA3 0.606 4.566 3.960 0.000 0.000 0.330 160 G C -0.883 173.674 174.900 -0.571 0.000 1.142 160 G CA -0.452 44.044 45.100 -1.006 0.000 0.908 160 G HN 0.631 nan 8.290 nan 0.000 0.473 161 V N -0.633 119.233 119.914 -0.080 0.000 2.960 161 V HA 0.778 4.898 4.120 0.000 0.000 0.315 161 V C 0.365 176.623 176.094 0.273 0.000 1.087 161 V CA -0.678 61.645 62.300 0.037 0.000 0.982 161 V CB 1.863 33.691 31.823 0.009 0.000 1.039 161 V HN 0.533 nan 8.190 nan 0.000 0.437 162 S N 0.375 116.205 115.700 0.217 0.000 2.559 162 S HA 0.351 4.821 4.470 0.000 0.000 0.226 162 S C 0.481 175.154 174.600 0.122 0.000 1.000 162 S CA 0.650 58.990 58.200 0.234 0.000 0.948 162 S CB 0.128 63.472 63.200 0.240 0.000 0.870 162 S HN 1.132 nan 8.310 nan 0.000 0.497 163 T N 0.010 114.617 114.554 0.089 0.000 2.885 163 T HA 0.498 4.848 4.350 0.000 0.000 0.322 163 T C -0.573 174.152 174.700 0.041 0.000 1.387 163 T CA -0.553 61.580 62.100 0.055 0.000 1.041 163 T CB 0.796 69.691 68.868 0.045 0.000 1.287 163 T HN 0.009 nan 8.240 nan 0.000 0.491 164 L N 2.252 123.493 121.223 0.030 0.000 2.640 164 L HA 0.374 4.714 4.340 0.000 0.000 0.230 164 L C 2.353 179.235 176.870 0.020 0.000 1.123 164 L CA 0.032 54.885 54.840 0.022 0.000 0.900 164 L CB 0.025 42.094 42.059 0.018 0.000 1.146 164 L HN 0.777 nan 8.230 nan 0.000 0.484 165 E N 1.181 121.392 120.200 0.018 0.000 2.051 165 E HA -0.218 4.132 4.350 0.000 0.000 0.192 165 E C 1.499 178.104 176.600 0.008 0.000 0.991 165 E CA 1.315 57.722 56.400 0.012 0.000 0.799 165 E CB 0.166 29.872 29.700 0.010 0.000 0.748 165 E HN 0.565 nan 8.360 nan 0.000 0.449 166 N N 0.427 119.133 118.700 0.009 0.000 2.120 166 N HA -0.150 4.590 4.740 0.000 0.000 0.188 166 N C 2.210 177.732 175.510 0.019 0.000 1.024 166 N CA 0.909 53.957 53.050 -0.002 0.000 0.852 166 N CB -0.147 38.341 38.487 0.002 0.000 1.003 166 N HN 0.201 nan 8.380 nan 0.000 0.424 167 L N 0.901 122.148 121.223 0.040 0.000 2.046 167 L HA -0.142 4.198 4.340 0.000 0.000 0.208 167 L C 2.400 179.300 176.870 0.049 0.000 1.077 167 L CA 0.849 55.724 54.840 0.059 0.000 0.747 167 L CB -0.406 41.673 42.059 0.034 0.000 0.896 167 L HN -0.024 nan 8.230 nan 0.000 0.432 168 V N -0.252 119.680 119.914 0.029 0.000 2.270 168 V HA -0.267 3.853 4.120 0.000 0.000 0.245 168 V C 2.423 178.530 176.094 0.022 0.000 1.043 168 V CA 1.756 64.069 62.300 0.022 0.000 1.014 168 V CB -0.450 31.382 31.823 0.014 0.000 0.645 168 V HN 0.389 nan 8.190 nan 0.000 0.447 169 K N 0.135 120.542 120.400 0.011 0.000 2.148 169 K HA -0.058 4.262 4.320 0.000 0.000 0.204 169 K C 1.991 178.593 176.600 0.003 0.000 1.050 169 K CA 1.292 57.579 56.287 0.001 0.000 0.942 169 K CB -0.411 32.081 32.500 -0.013 0.000 0.724 169 K HN 0.552 nan 8.250 nan 0.000 0.446 170 G N -0.544 108.263 108.800 0.010 0.000 2.880 170 G HA2 0.116 4.076 3.960 0.000 0.000 0.209 170 G HA3 0.116 4.076 3.960 0.000 0.000 0.209 170 G C 0.907 175.911 174.900 0.173 0.000 1.157 170 G CA 0.496 45.635 45.100 0.065 0.000 0.779 170 G HN 0.402 nan 8.290 nan 0.000 0.539 171 G N 0.011 108.872 108.800 0.102 0.000 2.213 171 G HA2 -0.271 3.689 3.960 0.000 0.000 0.236 171 G HA3 -0.271 3.689 3.960 0.000 0.000 0.236 171 G C 1.232 176.162 174.900 0.050 0.000 0.991 171 G CA 0.497 45.637 45.100 0.066 0.000 0.629 171 G HN 0.419 nan 8.290 nan 0.000 0.517 172 R N -0.018 120.527 120.500 0.075 0.000 2.323 172 R HA 0.391 4.731 4.340 0.000 0.000 0.198 172 R C 2.223 178.528 176.300 0.008 0.000 0.988 172 R CA 0.746 56.855 56.100 0.016 0.000 1.041 172 R CB -0.504 29.784 30.300 -0.020 0.000 0.926 172 R HN 0.532 nan 8.270 nan 0.000 0.476 173 I N -0.051 120.532 120.570 0.021 0.000 2.423 173 I HA -0.140 4.030 4.170 0.000 0.000 0.254 173 I C 1.847 177.964 176.117 0.000 0.000 1.151 173 I CA 1.325 62.631 61.300 0.009 0.000 1.421 173 I CB -0.437 37.572 38.000 0.014 0.000 1.079 173 I HN 0.243 nan 8.210 nan 0.000 0.431 174 G N -0.016 108.784 108.800 -0.000 0.000 2.498 174 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 174 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 174 G C 1.670 176.560 174.900 -0.015 0.000 1.119 174 G CA 0.274 45.370 45.100 -0.007 0.000 0.766 174 G HN 0.259 nan 8.290 nan 0.000 0.552 175 R N -0.289 120.198 120.500 -0.022 0.000 2.280 175 R HA 0.137 4.477 4.340 0.000 0.000 0.195 175 R C 0.437 176.720 176.300 -0.029 0.000 0.935 175 R CA -0.058 56.023 56.100 -0.032 0.000 1.033 175 R CB -0.161 30.111 30.300 -0.047 0.000 0.964 175 R HN 0.257 nan 8.270 nan 0.000 0.489 176 V N 2.999 122.900 119.914 -0.021 0.000 2.488 176 V HA 0.105 4.225 4.120 0.000 0.000 0.277 176 V C 0.560 176.647 176.094 -0.012 0.000 1.046 176 V CA -0.112 62.177 62.300 -0.019 0.000 0.986 176 V CB 1.102 32.916 31.823 -0.015 0.000 0.989 176 V HN 0.249 nan 8.190 nan 0.000 0.475 177 T N 0.882 115.430 114.554 -0.010 0.000 2.792 177 T HA 0.648 4.998 4.350 0.000 0.000 0.280 177 T C 0.614 175.316 174.700 0.003 0.000 0.990 177 T CA 0.029 62.127 62.100 -0.003 0.000 0.960 177 T CB 1.394 70.261 68.868 -0.002 0.000 0.939 177 T HN 1.659 nan 8.240 nan 0.000 0.439 178 G N 0.579 109.383 108.800 0.006 0.000 2.140 178 G HA2 0.152 4.112 3.960 0.000 0.000 0.211 178 G HA3 0.152 4.112 3.960 0.000 0.000 0.211 178 G C 0.060 174.966 174.900 0.011 0.000 1.013 178 G CA 0.027 45.134 45.100 0.011 0.000 0.705 178 G HN 1.519 nan 8.290 nan 0.000 0.508 186 V N 1.113 121.042 119.914 0.024 0.000 3.147 186 V HA 0.508 4.628 4.120 0.000 0.000 0.299 186 V C -1.415 174.691 176.094 0.021 0.000 1.302 186 V CA -0.733 61.573 62.300 0.010 0.000 1.015 186 V CB 2.309 34.134 31.823 0.003 0.000 1.086 186 V HN 0.276 nan 8.190 nan 0.000 0.437 187 K N 3.976 124.357 120.400 -0.032 0.000 2.297 187 K HA 0.642 4.962 4.320 0.000 0.000 0.286 187 K C -0.952 175.633 176.600 -0.025 0.000 1.053 187 K CA -0.232 56.014 56.287 -0.069 0.000 0.940 187 K CB 1.529 33.749 32.500 -0.467 0.000 1.019 187 K HN 0.499 nan 8.250 nan 0.000 0.475 188 V N 2.856 122.840 119.914 0.117 0.000 2.686 188 V HA 0.359 4.479 4.120 0.000 0.000 0.306 188 V C 0.010 176.164 176.094 0.100 0.000 1.065 188 V CA -1.006 61.337 62.300 0.071 0.000 0.894 188 V CB 2.116 33.956 31.823 0.029 0.000 1.004 188 V HN 0.468 nan 8.190 nan 0.000 0.424 192 L N 2.807 123.940 121.223 -0.150 0.000 2.295 192 L HA 0.461 4.801 4.340 0.000 0.000 0.288 192 L C -0.552 176.273 176.870 -0.075 0.000 1.079 192 L CA -0.023 54.764 54.840 -0.087 0.000 0.830 192 L CB 0.360 42.397 42.059 -0.036 0.000 1.200 192 L HN 0.606 nan 8.230 nan 0.000 0.438 193 K N 5.418 125.768 120.400 -0.084 0.000 2.637 193 K HA 0.281 4.601 4.320 0.000 0.000 0.248 193 K C -0.344 176.209 176.600 -0.079 0.000 0.971 193 K CA -0.434 55.818 56.287 -0.059 0.000 0.858 193 K CB 1.295 33.787 32.500 -0.013 0.000 1.170 193 K HN 0.742 nan 8.250 nan 0.000 0.443 194 N N 1.427 120.060 118.700 -0.111 0.000 1.504 194 N HA -0.278 4.462 4.740 0.000 0.000 0.155 194 N C 0.181 175.618 175.510 -0.121 0.000 0.736 194 N CA 2.001 54.988 53.050 -0.105 0.000 1.095 194 N CB -0.876 37.576 38.487 -0.059 0.000 1.315 194 N HN 0.777 nan 8.380 nan 0.000 0.467 195 D N 1.888 122.236 120.400 -0.087 0.000 2.424 195 D HA 0.306 4.946 4.640 0.000 0.000 0.220 195 D C -0.224 176.033 176.300 -0.072 0.000 1.150 195 D CA 0.363 54.313 54.000 -0.083 0.000 0.831 195 D CB 0.035 40.797 40.800 -0.064 0.000 0.981 195 D HN 0.508 nan 8.370 nan 0.000 0.500 196 E N -0.285 119.873 120.200 -0.071 0.000 2.367 196 E HA 0.493 4.843 4.350 0.000 0.000 0.273 196 E C -1.006 175.559 176.600 -0.060 0.000 0.903 196 E CA -0.903 55.464 56.400 -0.054 0.000 0.764 196 E CB 2.470 32.148 29.700 -0.037 0.000 1.252 196 E HN -0.004 nan 8.360 nan 0.000 0.446 197 L N 2.743 123.935 121.223 -0.051 0.000 2.287 197 L HA 0.326 4.666 4.340 0.000 0.000 0.280 197 L C -0.121 176.727 176.870 -0.035 0.000 1.055 197 L CA -0.281 54.526 54.840 -0.054 0.000 0.863 197 L CB 0.452 42.475 42.059 -0.059 0.000 1.245 197 L HN 0.212 nan 8.230 nan 0.000 0.432 198 K N 2.779 123.164 120.400 -0.025 0.000 2.310 198 K HA 0.196 4.516 4.320 0.000 0.000 0.290 198 K C -0.297 176.308 176.600 0.008 0.000 1.077 198 K CA -0.419 55.869 56.287 0.001 0.000 0.922 198 K CB 0.607 33.120 32.500 0.022 0.000 1.057 198 K HN 0.381 nan 8.250 nan 0.000 0.479 199 T N 5.804 120.362 114.554 0.006 0.000 2.829 199 T HA 0.057 4.407 4.350 0.000 0.000 0.293 199 T C 1.277 175.995 174.700 0.030 0.000 0.970 199 T CA 0.014 62.117 62.100 0.006 0.000 1.168 199 T CB 0.387 69.258 68.868 0.006 0.000 0.911 199 T HN 0.552 nan 8.240 nan 0.000 0.535 200 L N 3.666 124.903 121.223 0.024 0.000 2.349 200 L HA 0.307 4.647 4.340 0.000 0.000 0.200 200 L C 0.693 177.608 176.870 0.075 0.000 1.064 200 L CA -0.014 54.868 54.840 0.070 0.000 0.821 200 L CB 0.011 42.130 42.059 0.099 0.000 1.027 200 L HN 0.509 nan 8.230 nan 0.000 0.476 201 V N -1.551 118.387 119.914 0.040 0.000 2.971 201 V HA 0.592 4.712 4.120 0.000 0.000 0.309 201 V C -1.071 175.037 176.094 0.024 0.000 1.130 201 V CA -0.799 61.536 62.300 0.059 0.000 0.964 201 V CB 1.941 33.835 31.823 0.118 0.000 1.029 201 V HN 0.332 nan 8.190 nan 0.000 0.427 202 K N 2.242 122.652 120.400 0.018 0.000 2.435 202 K HA 1.028 5.348 4.320 0.000 0.000 0.251 202 K C -0.285 176.303 176.600 -0.020 0.000 0.954 202 K CA -0.058 56.226 56.287 -0.005 0.000 0.820 202 K CB 2.381 34.882 32.500 0.002 0.000 1.292 202 K HN 1.875 nan 8.250 nan 0.000 0.436 203 G N 1.076 109.846 108.800 -0.051 0.000 2.321 203 G HA2 0.302 4.263 3.960 0.000 0.000 0.296 203 G HA3 0.302 4.263 3.960 0.000 0.000 0.296 203 G C -1.901 172.942 174.900 -0.095 0.000 1.287 203 G CA -1.210 43.852 45.100 -0.064 0.000 0.846 203 G HN 0.726 nan 8.290 nan 0.000 0.508 204 R N -0.565 119.882 120.500 -0.088 0.000 2.670 204 R HA 0.788 5.128 4.340 0.000 0.000 0.289 204 R C 0.177 176.418 176.300 -0.099 0.000 0.965 204 R CA -0.373 55.678 56.100 -0.083 0.000 0.899 204 R CB 1.909 32.185 30.300 -0.041 0.000 1.173 204 R HN 2.370 nan 8.270 nan 0.000 0.456 205 G N 1.901 110.641 108.800 -0.100 0.000 2.721 205 G HA2 -0.232 3.728 3.960 0.000 0.000 0.686 205 G HA3 -0.232 3.728 3.960 0.000 0.000 0.686 205 G C -0.240 174.570 174.900 -0.150 0.000 1.236 205 G CA -0.633 44.420 45.100 -0.078 0.000 0.786 205 G HN 0.644 nan 8.290 nan 0.000 0.616 206 N N 0.146 118.822 118.700 -0.041 0.000 2.513 206 N HA -0.087 4.653 4.740 0.000 0.000 0.187 206 N C 2.044 177.565 175.510 0.018 0.000 1.056 206 N CA 1.315 54.395 53.050 0.050 0.000 0.907 206 N CB -0.092 38.508 38.487 0.189 0.000 0.954 206 N HN 0.638 nan 8.380 nan 0.000 0.445 207 K N 0.123 120.508 120.400 -0.025 0.000 2.209 207 K HA 0.030 4.350 4.320 0.000 0.000 0.204 207 K C 1.672 178.270 176.600 -0.004 0.000 1.048 207 K CA 0.898 57.189 56.287 0.006 0.000 0.940 207 K CB -0.161 32.340 32.500 0.000 0.000 0.729 207 K HN 0.058 nan 8.250 nan 0.000 0.451 208 T N 0.351 114.827 114.554 -0.131 0.000 2.699 208 T HA -0.145 4.205 4.350 0.000 0.000 0.268 208 T C 1.197 175.940 174.700 0.072 0.000 1.036 208 T CA 1.523 63.543 62.100 -0.133 0.000 1.147 208 T CB -0.285 68.358 68.868 -0.375 0.000 0.862 208 T HN 0.101 nan 8.240 nan 0.000 0.446 209 F N 1.597 121.675 119.950 0.213 0.000 2.187 209 F HA 0.016 4.543 4.527 0.000 0.000 0.295 209 F C 2.931 178.891 175.800 0.266 0.000 1.091 209 F CA 1.075 59.257 58.000 0.303 0.000 1.308 209 F CB -1.588 37.532 39.000 0.199 0.000 1.030 209 F HN 0.226 nan 8.300 nan 0.000 0.487 210 T N -1.419 113.316 114.554 0.302 0.000 2.857 210 T HA -0.158 4.192 4.350 0.000 0.000 0.266 210 T C 1.925 176.699 174.700 0.123 0.000 1.048 210 T CA 1.302 63.501 62.100 0.165 0.000 1.139 210 T CB -0.373 68.553 68.868 0.097 0.000 0.874 210 T HN 0.164 nan 8.240 nan 0.000 0.455 211 K N 0.486 120.966 120.400 0.134 0.000 2.026 211 K HA -0.138 4.183 4.320 0.000 0.000 0.208 211 K C 2.054 178.715 176.600 0.102 0.000 1.048 211 K CA 1.465 57.810 56.287 0.097 0.000 0.929 211 K CB -0.926 31.629 32.500 0.091 0.000 0.713 211 K HN 0.561 nan 8.250 nan 0.000 0.439 212 W N 0.967 122.318 121.300 0.086 0.000 2.333 212 W HA -0.236 4.424 4.660 0.000 0.000 0.316 212 W C 1.693 178.256 176.519 0.073 0.000 1.215 212 W CA 1.774 59.174 57.345 0.093 0.000 1.278 212 W CB -0.699 28.848 29.460 0.146 0.000 1.154 212 W HN 0.249 nan 8.180 nan 0.000 0.486 213 L N 1.516 122.518 121.223 -0.368 0.000 2.017 213 L HA -0.197 4.144 4.340 0.000 0.000 0.208 213 L C 1.976 178.548 176.870 -0.497 0.000 1.073 213 L CA 2.596 56.991 54.840 -0.742 0.000 0.745 213 L CB -1.350 40.598 42.059 -0.185 0.000 0.894 213 L HN -0.075 nan 8.230 nan 0.000 0.432 214 D N -0.655 119.602 120.400 -0.238 0.000 2.116 214 D HA -0.207 4.433 4.640 0.000 0.000 0.193 214 D C 2.434 178.605 176.300 -0.216 0.000 0.998 214 D CA 1.782 55.692 54.000 -0.150 0.000 0.836 214 D CB -0.290 40.498 40.800 -0.021 0.000 0.951 214 D HN 0.590 nan 8.370 nan 0.000 0.449 215 S N -0.643 114.920 115.700 -0.228 0.000 2.383 215 S HA -0.210 4.260 4.470 0.000 0.000 0.227 215 S C 2.201 176.629 174.600 -0.286 0.000 1.026 215 S CA 0.686 58.769 58.200 -0.194 0.000 0.981 215 S CB -0.806 62.325 63.200 -0.115 0.000 0.818 215 S HN 0.370 nan 8.310 nan 0.000 0.472 216 Y N 2.318 122.250 120.300 -0.613 0.000 2.097 216 Y HA -0.036 4.514 4.550 0.000 0.000 0.282 216 Y C 2.079 177.712 175.900 -0.446 0.000 1.152 216 Y CA 1.850 59.592 58.100 -0.597 0.000 1.136 216 Y CB -0.470 37.380 38.460 -1.017 0.000 0.975 216 Y HN 0.231 nan 8.280 nan 0.000 0.498 217 L N -0.352 120.581 121.223 -0.483 0.000 2.083 217 L HA -0.198 4.142 4.340 0.000 0.000 0.209 217 L C 2.767 179.210 176.870 -0.711 0.000 1.083 217 L CA 1.062 55.481 54.840 -0.702 0.000 0.752 217 L CB -0.941 40.453 42.059 -1.108 0.000 0.899 217 L HN 0.345 nan 8.230 nan 0.000 0.433 218 A N 0.108 122.634 122.820 -0.490 0.000 1.933 218 A HA -0.195 4.125 4.320 0.000 0.000 0.218 218 A C 2.346 179.873 177.584 -0.094 0.000 1.175 218 A CA 1.561 53.516 52.037 -0.136 0.000 0.628 218 A CB -0.270 18.717 19.000 -0.022 0.000 0.814 218 A HN 0.318 nan 8.150 nan 0.000 0.444 219 K N -0.958 119.334 120.400 -0.181 0.000 2.103 219 K HA -0.052 4.268 4.320 0.000 0.000 0.204 219 K C 1.256 177.827 176.600 -0.048 0.000 1.052 219 K CA 1.638 57.853 56.287 -0.121 0.000 0.945 219 K CB -0.134 32.269 32.500 -0.162 0.000 0.722 219 K HN 0.561 nan 8.250 nan 0.000 0.443 220 N N -0.704 117.845 118.700 -0.252 0.000 2.332 220 N HA -0.055 4.685 4.740 0.000 0.000 0.190 220 N C 1.364 176.719 175.510 -0.258 0.000 1.117 220 N CA 0.275 53.133 53.050 -0.320 0.000 0.883 220 N CB 0.670 38.762 38.487 -0.658 0.000 1.089 220 N HN 0.024 nan 8.380 nan 0.000 0.480 221 S N 0.864 116.484 115.700 -0.133 0.000 2.474 221 S HA -0.179 4.291 4.470 0.000 0.000 0.235 221 S C 1.807 176.430 174.600 0.039 0.000 0.997 221 S CA 0.586 58.785 58.200 -0.000 0.000 0.949 221 S CB -0.752 62.478 63.200 0.051 0.000 0.766 221 S HN 0.518 nan 8.310 nan 0.000 0.517 222 H N 1.645 120.741 119.070 0.044 0.000 2.457 222 H HA 0.011 4.568 4.556 0.000 0.000 0.297 222 H C 1.090 176.443 175.328 0.043 0.000 1.092 222 H CA 0.946 57.017 56.048 0.039 0.000 1.309 222 H CB -0.459 29.306 29.762 0.005 0.000 1.382 222 H HN 0.407 nan 8.280 nan 0.000 0.535 223 R N 2.547 122.648 120.500 -0.665 0.000 2.242 223 R HA 0.196 4.536 4.340 0.000 0.000 0.334 223 R C -2.546 173.779 176.300 0.042 0.000 1.071 223 R CA -1.856 54.042 56.100 -0.336 0.000 0.922 223 R CB 0.460 30.418 30.300 -0.570 0.000 1.023 223 R HN 0.102 nan 8.270 nan 0.000 0.458 224 P HA -0.070 nan 4.420 nan 0.000 0.260 224 P C -0.605 176.833 177.300 0.230 0.000 1.185 224 P CA 0.572 63.763 63.100 0.151 0.000 0.763 224 P CB 0.368 32.131 31.700 0.105 0.000 0.776 225 I N 2.631 123.322 120.570 0.202 0.000 2.365 225 I HA 0.176 4.346 4.170 0.000 0.000 0.291 225 I C 1.410 177.602 176.117 0.125 0.000 1.004 225 I CA -0.050 61.276 61.300 0.042 0.000 1.311 225 I CB 1.480 39.418 38.000 -0.104 0.000 1.401 225 I HN 0.373 nan 8.210 nan 0.000 0.491 226 A N 5.104 127.916 122.820 -0.012 0.000 1.975 226 A HA 0.084 4.404 4.320 0.000 0.000 0.215 226 A C 0.721 178.288 177.584 -0.029 0.000 1.170 226 A CA 0.905 52.944 52.037 0.003 0.000 0.656 226 A CB 0.059 19.020 19.000 -0.066 0.000 0.821 226 A HN 0.776 nan 8.150 nan 0.000 0.449 227 E N -1.552 118.516 120.200 -0.219 0.000 2.381 227 E HA 0.575 4.925 4.350 0.000 0.000 0.286 227 E C -1.991 174.343 176.600 -0.445 0.000 0.960 227 E CA -0.473 55.730 56.400 -0.328 0.000 0.793 227 E CB 1.415 30.749 29.700 -0.610 0.000 1.225 227 E HN 0.263 nan 8.360 nan 0.000 0.420 228 I N 3.040 123.396 120.570 -0.356 0.000 2.619 228 I HA 0.840 5.010 4.170 0.000 0.000 0.292 228 I C -1.605 174.504 176.117 -0.014 0.000 1.100 228 I CA -0.482 60.668 61.300 -0.251 0.000 1.043 228 I CB 1.543 39.255 38.000 -0.480 0.000 1.239 228 I HN 0.658 nan 8.210 nan 0.000 0.420 229 A N 7.615 130.513 122.820 0.131 0.000 2.454 229 A HA 0.888 5.208 4.320 0.000 0.000 0.302 229 A C -1.383 176.264 177.584 0.104 0.000 1.079 229 A CA -0.569 51.555 52.037 0.146 0.000 0.731 229 A CB 1.468 20.596 19.000 0.213 0.000 1.299 229 A HN 0.619 nan 8.150 nan 0.000 0.413 230 I N 0.879 121.512 120.570 0.104 0.000 2.533 230 I HA 0.467 4.637 4.170 0.000 0.000 0.290 230 I C -0.127 176.073 176.117 0.138 0.000 1.056 230 I CA -0.243 61.136 61.300 0.133 0.000 1.057 230 I CB 2.445 40.526 38.000 0.135 0.000 1.240 230 I HN 0.541 nan 8.210 nan 0.000 0.423 231 S N 3.888 119.665 115.700 0.128 0.000 2.638 231 S HA 0.791 5.261 4.470 0.000 0.000 0.302 231 S C -1.393 173.305 174.600 0.163 0.000 1.096 231 S CA -0.606 57.634 58.200 0.067 0.000 0.953 231 S CB 2.007 65.177 63.200 -0.051 0.000 1.107 231 S HN 0.546 nan 8.310 nan 0.000 0.503 232 Y N -1.456 118.875 120.300 0.051 0.000 2.571 232 Y HA 0.850 5.400 4.550 0.000 0.000 0.341 232 Y C -0.974 174.956 175.900 0.049 0.000 1.076 232 Y CA -1.532 56.608 58.100 0.067 0.000 1.029 232 Y CB 0.824 39.325 38.460 0.069 0.000 1.308 232 Y HN 0.682 nan 8.280 nan 0.000 0.461 233 A N 2.197 125.120 122.820 0.172 0.000 2.318 233 A HA 0.928 5.248 4.320 0.000 0.000 0.317 233 A C 0.444 178.162 177.584 0.224 0.000 1.159 233 A CA -0.100 52.014 52.037 0.129 0.000 0.799 233 A CB 0.333 19.378 19.000 0.076 0.000 1.194 233 A HN 2.320 nan 8.150 nan 0.000 0.479 234 G N 1.831 110.772 108.800 0.235 0.000 2.408 234 G HA2 0.086 4.046 3.960 0.000 0.000 0.204 234 G HA3 0.086 4.046 3.960 0.000 0.000 0.204 234 G C -0.682 174.374 174.900 0.260 0.000 1.186 234 G CA -0.237 44.984 45.100 0.202 0.000 1.139 234 G HN 0.871 nan 8.290 nan 0.000 0.563 235 E N 0.332 120.612 120.200 0.133 0.000 2.319 235 E HA 0.661 5.011 4.350 0.000 0.000 0.268 235 E C 1.244 177.715 176.600 -0.216 0.000 1.050 235 E CA 0.322 56.739 56.400 0.027 0.000 0.878 235 E CB 1.403 31.103 29.700 0.001 0.000 1.066 235 E HN 1.129 nan 8.360 nan 0.000 0.406 236 A N 1.586 124.127 122.820 -0.464 0.000 2.119 236 A HA -0.127 4.193 4.320 0.000 0.000 0.217 236 A C 1.940 179.250 177.584 -0.457 0.000 1.153 236 A CA 1.253 52.732 52.037 -0.931 0.000 0.692 236 A CB -0.759 17.821 19.000 -0.699 0.000 0.799 236 A HN 0.583 nan 8.150 nan 0.000 0.458 237 S N 0.180 115.738 115.700 -0.237 0.000 2.387 237 S HA -0.221 4.249 4.470 0.000 0.000 0.230 237 S C 1.848 176.373 174.600 -0.125 0.000 1.035 237 S CA 1.570 59.687 58.200 -0.138 0.000 1.014 237 S CB -0.648 62.508 63.200 -0.073 0.000 0.836 237 S HN 0.547 nan 8.310 nan 0.000 0.466 238 L N 2.260 123.409 121.223 -0.122 0.000 2.027 238 L HA 0.196 4.536 4.340 0.000 0.000 0.206 238 L C 2.732 179.500 176.870 -0.171 0.000 1.074 238 L CA 1.825 56.601 54.840 -0.106 0.000 0.745 238 L CB -1.399 40.624 42.059 -0.059 0.000 0.898 238 L HN 0.342 nan 8.230 nan 0.000 0.433 239 A N -0.331 122.377 122.820 -0.187 0.000 1.908 239 A HA -0.201 4.119 4.320 0.000 0.000 0.218 239 A C 2.278 179.797 177.584 -0.109 0.000 1.181 239 A CA 2.206 54.161 52.037 -0.137 0.000 0.627 239 A CB -1.015 17.947 19.000 -0.062 0.000 0.818 239 A HN 0.536 nan 8.150 nan 0.000 0.445 240 L N -1.090 120.058 121.223 -0.126 0.000 2.141 240 L HA -0.127 4.214 4.340 0.000 0.000 0.209 240 L C 2.747 179.586 176.870 -0.051 0.000 1.094 240 L CA 1.558 56.354 54.840 -0.073 0.000 0.763 240 L CB -0.805 41.205 42.059 -0.081 0.000 0.908 240 L HN 0.341 nan 8.230 nan 0.000 0.437 241 T N 0.399 114.914 114.554 -0.065 0.000 2.708 241 T HA -0.137 4.213 4.350 0.000 0.000 0.266 241 T C 1.983 176.657 174.700 -0.044 0.000 1.037 241 T CA 1.188 63.262 62.100 -0.044 0.000 1.146 241 T CB -0.198 68.646 68.868 -0.040 0.000 0.865 241 T HN 0.188 nan 8.240 nan 0.000 0.435 242 L N 0.876 122.045 121.223 -0.090 0.000 2.042 242 L HA -0.127 4.213 4.340 0.000 0.000 0.210 242 L C 2.701 179.555 176.870 -0.028 0.000 1.076 242 L CA 1.469 56.254 54.840 -0.092 0.000 0.749 242 L CB -0.584 41.349 42.059 -0.210 0.000 0.893 242 L HN 0.249 nan 8.230 nan 0.000 0.432 243 K N 0.202 120.592 120.400 -0.016 0.000 2.063 243 K HA -0.220 4.100 4.320 0.000 0.000 0.208 243 K C 2.031 178.657 176.600 0.042 0.000 1.048 243 K CA 1.402 57.704 56.287 0.025 0.000 0.928 243 K CB 0.032 32.549 32.500 0.029 0.000 0.713 243 K HN 0.244 nan 8.250 nan 0.000 0.442 244 E N 0.392 120.607 120.200 0.026 0.000 2.150 244 E HA -0.166 4.184 4.350 0.000 0.000 0.193 244 E C 2.140 178.771 176.600 0.051 0.000 0.985 244 E CA 0.848 57.268 56.400 0.033 0.000 0.814 244 E CB 0.045 29.755 29.700 0.016 0.000 0.752 244 E HN 0.302 nan 8.360 nan 0.000 0.466 245 R N 0.303 120.834 120.500 0.052 0.000 2.066 245 R HA -0.028 4.312 4.340 0.000 0.000 0.232 245 R C 2.503 178.894 176.300 0.152 0.000 1.131 245 R CA 0.815 56.966 56.100 0.086 0.000 0.955 245 R CB -0.143 30.190 30.300 0.055 0.000 0.851 245 R HN 0.103 nan 8.270 nan 0.000 0.432 246 I N 0.461 121.098 120.570 0.112 0.000 2.264 246 I HA -0.277 3.893 4.170 0.000 0.000 0.248 246 I C 2.343 178.595 176.117 0.224 0.000 1.111 246 I CA 1.302 62.690 61.300 0.147 0.000 1.382 246 I CB -0.321 37.722 38.000 0.072 0.000 1.060 246 I HN 0.254 nan 8.210 nan 0.000 0.418 247 A N 0.589 123.507 122.820 0.164 0.000 2.070 247 A HA -0.093 4.227 4.320 0.000 0.000 0.220 247 A C 2.469 180.109 177.584 0.092 0.000 1.159 247 A CA 1.593 53.714 52.037 0.139 0.000 0.656 247 A CB -0.615 18.437 19.000 0.087 0.000 0.800 247 A HN 0.450 nan 8.150 nan 0.000 0.453 248 A N -1.992 120.878 122.820 0.085 0.000 2.014 248 A HA 0.066 4.386 4.320 0.000 0.000 0.218 248 A C 1.827 179.331 177.584 -0.133 0.000 1.163 248 A CA 1.271 53.277 52.037 -0.052 0.000 0.652 248 A CB -0.455 18.476 19.000 -0.115 0.000 0.808 248 A HN 0.600 nan 8.150 nan 0.000 0.449 249 Y N -3.623 116.707 120.300 0.050 0.000 2.462 249 Y HA 0.318 4.868 4.550 0.000 0.000 0.253 249 Y C 0.179 176.149 175.900 0.116 0.000 1.095 249 Y CA 0.093 58.231 58.100 0.064 0.000 1.283 249 Y CB 0.468 38.967 38.460 0.064 0.000 1.138 249 Y HN 0.320 nan 8.280 nan 0.000 0.522 250 Y N 1.580 121.945 120.300 0.107 0.000 2.396 250 Y HA 0.279 4.830 4.550 0.000 0.000 0.332 250 Y C -0.125 175.768 175.900 -0.013 0.000 1.034 250 Y CA -1.434 56.687 58.100 0.035 0.000 1.057 250 Y CB 0.966 39.459 38.460 0.054 0.000 1.220 250 Y HN 0.056 nan 8.280 nan 0.000 0.440 251 N N 2.900 121.279 118.700 -0.534 0.000 2.204 251 N HA 0.067 4.808 4.740 0.000 0.000 0.219 251 N C -0.723 174.535 175.510 -0.420 0.000 1.151 251 N CA 0.119 52.946 53.050 -0.371 0.000 0.867 251 N CB -0.150 38.163 38.487 -0.289 0.000 1.043 251 N HN 0.585 nan 8.380 nan 0.000 0.516 252 H N 0.227 118.924 119.070 -0.622 0.000 2.497 252 H HA 0.303 4.859 4.556 0.000 0.000 0.348 252 H C -0.098 175.261 175.328 0.052 0.000 1.335 252 H CA -0.706 55.177 56.048 -0.276 0.000 1.395 252 H CB 0.828 30.411 29.762 -0.297 0.000 1.658 252 H HN 0.010 nan 8.280 nan 0.000 0.613 253 S N 0.016 115.862 115.700 0.244 0.000 2.560 253 S HA 0.184 4.654 4.470 0.000 0.000 0.284 253 S C 0.045 174.793 174.600 0.247 0.000 1.327 253 S CA -0.312 57.998 58.200 0.184 0.000 1.055 253 S CB -0.430 62.833 63.200 0.104 0.000 0.868 253 S HN 0.317 nan 8.310 nan 0.000 0.506 254 I N 3.531 124.211 120.570 0.184 0.000 2.410 254 I HA 0.211 4.381 4.170 0.000 0.000 0.286 254 I C 0.082 176.267 176.117 0.113 0.000 1.009 254 I CA -0.355 61.034 61.300 0.149 0.000 1.111 254 I CB 1.859 39.939 38.000 0.134 0.000 1.262 254 I HN 0.491 nan 8.210 nan 0.000 0.443 255 S N 6.142 121.907 115.700 0.110 0.000 2.443 255 S HA 0.315 4.785 4.470 0.000 0.000 0.284 255 S C -0.329 174.332 174.600 0.102 0.000 1.206 255 S CA -0.386 57.874 58.200 0.100 0.000 1.074 255 S CB -0.019 63.243 63.200 0.105 0.000 0.963 255 S HN 0.365 nan 8.310 nan 0.000 0.501 256 V N 7.997 127.976 119.914 0.110 0.000 2.334 256 V HA 0.488 4.608 4.120 0.000 0.000 0.281 256 V C -0.121 176.079 176.094 0.176 0.000 1.016 256 V CA -0.528 61.864 62.300 0.153 0.000 0.832 256 V CB 0.767 32.679 31.823 0.149 0.000 0.999 256 V HN 0.784 nan 8.190 nan 0.000 0.439 257 L N 3.018 124.318 121.223 0.128 0.000 2.354 257 L HA 0.584 4.924 4.340 0.000 0.000 0.264 257 L C 0.175 176.869 176.870 -0.294 0.000 1.008 257 L CA -0.675 54.170 54.840 0.009 0.000 0.819 257 L CB 2.609 44.648 42.059 -0.034 0.000 1.339 257 L HN 0.565 nan 8.230 nan 0.000 0.420 258 E N 1.008 120.904 120.200 -0.505 0.000 2.376 258 E HA 0.053 4.403 4.350 0.000 0.000 0.266 258 E C -0.450 175.899 176.600 -0.419 0.000 1.009 258 E CA -0.117 55.754 56.400 -0.882 0.000 0.902 258 E CB 1.185 30.586 29.700 -0.499 0.000 0.972 258 E HN 0.516 nan 8.360 nan 0.000 0.439 259 T N 2.272 116.603 114.554 -0.371 0.000 2.813 259 T HA 0.350 4.700 4.350 0.000 0.000 0.297 259 T C 0.376 174.988 174.700 -0.145 0.000 1.036 259 T CA 0.045 62.027 62.100 -0.196 0.000 1.044 259 T CB 0.711 69.495 68.868 -0.141 0.000 0.993 259 T HN 0.586 nan 8.240 nan 0.000 0.535 260 G N 0.574 109.297 108.800 -0.127 0.000 2.580 260 G HA2 0.337 4.297 3.960 0.000 0.000 0.278 260 G HA3 0.337 4.297 3.960 0.000 0.000 0.278 260 G C 1.334 176.112 174.900 -0.203 0.000 1.212 260 G CA 0.074 45.088 45.100 -0.144 0.000 0.939 260 G HN 0.884 nan 8.290 nan 0.000 0.513 261 S N -0.258 115.213 115.700 -0.382 0.000 2.400 261 S HA -0.156 4.314 4.470 0.000 0.000 0.232 261 S C 2.133 176.377 174.600 -0.593 0.000 1.025 261 S CA 1.055 58.694 58.200 -0.936 0.000 0.993 261 S CB -0.241 62.020 63.200 -1.565 0.000 0.808 261 S HN 0.368 nan 8.310 nan 0.000 0.478 262 I N 1.852 122.238 120.570 -0.307 0.000 2.179 262 I HA -0.082 4.088 4.170 0.000 0.000 0.242 262 I C 2.371 178.494 176.117 0.011 0.000 1.088 262 I CA 0.966 62.197 61.300 -0.114 0.000 1.357 262 I CB -1.204 36.749 38.000 -0.079 0.000 1.051 262 I HN 0.314 nan 8.210 nan 0.000 0.409 263 I N 0.663 121.211 120.570 -0.037 0.000 2.286 263 I HA -0.217 3.953 4.170 0.000 0.000 0.245 263 I C 2.600 178.746 176.117 0.048 0.000 1.104 263 I CA 1.174 62.478 61.300 0.007 0.000 1.397 263 I CB -1.382 36.592 38.000 -0.043 0.000 1.072 263 I HN 0.342 nan 8.210 nan 0.000 0.417 264 Q N 0.232 120.051 119.800 0.032 0.000 2.096 264 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 264 Q C 2.160 178.255 176.000 0.159 0.000 0.982 264 Q CA 2.258 58.133 55.803 0.120 0.000 0.850 264 Q CB -0.440 28.445 28.738 0.245 0.000 0.901 264 Q HN 0.469 nan 8.270 nan 0.000 0.422 265 T N 0.082 114.729 114.554 0.155 0.000 2.699 265 T HA -0.172 4.178 4.350 0.000 0.000 0.268 265 T C 1.442 176.081 174.700 -0.102 0.000 1.036 265 T CA 1.290 63.428 62.100 0.065 0.000 1.147 265 T CB -0.193 68.664 68.868 -0.017 0.000 0.862 265 T HN 0.406 nan 8.240 nan 0.000 0.446 266 H N 0.002 119.090 119.070 0.030 0.000 2.547 266 H HA 0.116 4.673 4.556 0.000 0.000 0.272 266 H C 2.644 177.972 175.328 0.000 0.000 0.971 266 H CA 1.623 57.676 56.048 0.008 0.000 1.245 266 H CB 0.215 29.969 29.762 -0.013 0.000 1.440 266 H HN 0.514 nan 8.280 nan 0.000 0.540 267 T N -2.391 112.218 114.554 0.092 0.000 3.039 267 T HA 0.308 4.658 4.350 0.000 0.000 0.250 267 T C 1.236 175.958 174.700 0.037 0.000 1.052 267 T CA 0.550 62.675 62.100 0.041 0.000 1.125 267 T CB 0.602 69.473 68.868 0.005 0.000 0.908 267 T HN 0.486 nan 8.240 nan 0.000 0.473 268 G N 1.128 109.957 108.800 0.048 0.000 2.829 268 G HA2 -0.162 3.798 3.960 0.000 0.000 0.628 268 G HA3 -0.162 3.798 3.960 0.000 0.000 0.628 268 G C -0.559 174.378 174.900 0.061 0.000 1.412 268 G CA -0.286 44.843 45.100 0.048 0.000 0.864 268 G HN 0.767 nan 8.290 nan 0.000 0.544 269 E N 0.030 120.267 120.200 0.062 0.000 2.404 269 E HA 0.430 4.780 4.350 0.000 0.000 0.261 269 E C 1.427 178.082 176.600 0.092 0.000 1.074 269 E CA 0.933 57.380 56.400 0.079 0.000 0.917 269 E CB 0.054 29.792 29.700 0.063 0.000 0.965 269 E HN 2.380 nan 8.360 nan 0.000 0.433 270 G N 1.410 110.280 108.800 0.117 0.000 2.160 270 G HA2 -0.188 3.772 3.960 0.000 0.000 0.244 270 G HA3 -0.188 3.772 3.960 0.000 0.000 0.244 270 G C -0.138 174.838 174.900 0.126 0.000 1.022 270 G CA 0.162 45.346 45.100 0.140 0.000 0.741 270 G HN 0.696 nan 8.290 nan 0.000 0.508 271 A N -0.635 122.240 122.820 0.091 0.000 2.354 271 A HA 1.108 5.428 4.320 0.000 0.000 0.321 271 A C -0.375 177.249 177.584 0.067 0.000 1.125 271 A CA -0.268 51.759 52.037 -0.018 0.000 0.799 271 A CB 1.485 20.452 19.000 -0.056 0.000 1.293 271 A HN 1.739 nan 8.150 nan 0.000 0.452 272 F N -1.806 118.054 119.950 -0.150 0.000 2.686 272 F HA 0.870 5.397 4.527 0.000 0.000 0.311 272 F C -0.446 175.290 175.800 -0.108 0.000 1.128 272 F CA -0.805 57.140 58.000 -0.093 0.000 0.946 272 F CB 1.274 40.197 39.000 -0.129 0.000 1.336 272 F HN 0.918 nan 8.300 nan 0.000 0.457 273 A N 1.438 124.308 122.820 0.083 0.000 2.435 273 A HA 0.853 5.173 4.320 0.000 0.000 0.304 273 A C -1.620 176.113 177.584 0.250 0.000 1.064 273 A CA -0.783 51.261 52.037 0.012 0.000 0.727 273 A CB 1.581 20.533 19.000 -0.080 0.000 1.284 273 A HN 0.859 nan 8.150 nan 0.000 0.415 277 R N 2.787 123.057 120.500 -0.382 0.000 2.409 277 R HA 0.638 4.978 4.340 0.000 0.000 0.313 277 R C -1.477 174.604 176.300 -0.366 0.000 0.953 277 R CA -0.516 55.377 56.100 -0.346 0.000 0.849 277 R CB 1.024 30.992 30.300 -0.552 0.000 1.171 277 R HN 0.686 nan 8.270 nan 0.000 0.458 278 Y N 1.847 122.123 120.300 -0.039 0.000 2.326 278 Y HA 0.067 4.617 4.550 0.000 0.000 0.333 278 Y C 1.224 177.110 175.900 -0.023 0.000 1.240 278 Y CA 0.079 58.167 58.100 -0.020 0.000 1.365 278 Y CB 0.590 39.050 38.460 0.000 0.000 1.289 278 Y HN 0.439 nan 8.280 nan 0.000 0.548 279 E N 0.000 120.298 120.200 0.164 0.000 2.725 279 E HA 0.000 4.350 4.350 0.000 0.000 0.291 279 E CA 0.000 56.457 56.400 0.094 0.000 0.976 279 E CB 0.000 29.752 29.700 0.087 0.000 0.812 279 E HN 0.000 nan 8.360 nan 0.000 0.440