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 1yjn_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 E N 1.107 121.293 120.200 -0.024 0.000 2.249 2 E HA 0.611 4.961 4.350 -0.000 0.000 0.280 2 E C -0.553 176.018 176.600 -0.047 0.000 1.016 2 E CA -0.295 56.082 56.400 -0.038 0.000 0.830 2 E CB 1.688 31.353 29.700 -0.058 0.000 1.081 2 E HN 0.598 nan 8.360 nan 0.000 0.395 3 A N 4.370 127.171 122.820 -0.031 0.000 2.609 3 A HA -0.091 4.229 4.320 -0.000 0.000 0.232 3 A C 0.898 178.454 177.584 -0.046 0.000 1.041 3 A CA 0.362 52.382 52.037 -0.028 0.000 0.753 3 A CB 0.222 19.210 19.000 -0.019 0.000 0.966 3 A HN 0.876 nan 8.150 nan 0.000 0.510 4 L N 1.783 122.982 121.223 -0.041 0.000 2.375 4 L HA 0.169 4.509 4.340 -0.000 0.000 0.215 4 L C 1.825 178.675 176.870 -0.034 0.000 1.108 4 L CA 0.962 55.771 54.840 -0.051 0.000 0.830 4 L CB -0.291 41.743 42.059 -0.042 0.000 0.959 4 L HN 1.252 nan 8.230 nan 0.000 0.457 5 G N 0.701 109.489 108.800 -0.021 0.000 2.182 5 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.248 5 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.248 5 G C 0.076 174.973 174.900 -0.005 0.000 1.042 5 G CA 0.211 45.303 45.100 -0.013 0.000 0.775 5 G HN 0.661 nan 8.290 nan 0.000 0.501 6 A N -0.720 122.099 122.820 -0.003 0.000 2.560 6 A HA 0.561 4.881 4.320 -0.000 0.000 0.300 6 A C -0.874 176.714 177.584 0.007 0.000 1.062 6 A CA -0.358 51.682 52.037 0.006 0.000 0.767 6 A CB 1.006 20.015 19.000 0.014 0.000 1.288 6 A HN 0.164 nan 8.150 nan 0.000 0.396 7 D N 1.420 121.826 120.400 0.009 0.000 2.308 7 D HA 0.470 5.110 4.640 -0.000 0.000 0.251 7 D C -0.300 176.009 176.300 0.015 0.000 1.127 7 D CA 0.564 54.570 54.000 0.010 0.000 0.876 7 D CB 1.710 42.515 40.800 0.009 0.000 1.176 7 D HN 0.280 nan 8.370 nan 0.000 0.446 8 V N 2.192 122.114 119.914 0.013 0.000 2.715 8 V HA 0.353 4.473 4.120 -0.000 0.000 0.310 8 V C 0.426 176.525 176.094 0.009 0.000 1.054 8 V CA -0.690 61.619 62.300 0.015 0.000 0.928 8 V CB 2.224 34.053 31.823 0.011 0.000 1.007 8 V HN 0.458 nan 8.190 nan 0.000 0.437 9 T N 3.203 117.764 114.554 0.011 0.000 2.874 9 T HA 0.311 4.661 4.350 -0.000 0.000 0.321 9 T C -0.237 174.461 174.700 -0.003 0.000 1.075 9 T CA -0.355 61.748 62.100 0.005 0.000 0.966 9 T CB 0.728 69.603 68.868 0.011 0.000 1.001 9 T HN 0.682 nan 8.240 nan 0.000 0.476 10 Q N 1.528 121.315 119.800 -0.022 0.000 2.269 10 Q HA 0.281 4.621 4.340 -0.000 0.000 0.300 10 Q C 1.343 177.328 176.000 -0.026 0.000 1.070 10 Q CA 0.378 56.157 55.803 -0.040 0.000 0.957 10 Q CB 0.278 28.964 28.738 -0.086 0.000 1.131 10 Q HN 0.824 nan 8.270 nan 0.000 0.377 11 G N 2.739 111.529 108.800 -0.018 0.000 3.126 11 G HA2 0.288 4.248 3.960 -0.000 0.000 0.224 11 G HA3 0.288 4.248 3.960 -0.000 0.000 0.224 11 G C -0.120 174.772 174.900 -0.014 0.000 1.142 11 G CA -0.118 44.978 45.100 -0.006 0.000 0.759 11 G HN 0.396 nan 8.290 nan 0.000 0.550 12 L N -0.385 120.820 121.223 -0.030 0.000 2.301 12 L HA 0.698 5.038 4.340 -0.000 0.000 0.264 12 L C -0.471 176.374 176.870 -0.042 0.000 1.016 12 L CA -0.965 53.857 54.840 -0.031 0.000 0.821 12 L CB 2.273 44.312 42.059 -0.033 0.000 1.346 12 L HN -0.032 nan 8.230 nan 0.000 0.429 13 E N 0.097 120.280 120.200 -0.028 0.000 2.416 13 E HA 0.261 4.611 4.350 -0.000 0.000 0.273 13 E C -1.405 175.188 176.600 -0.011 0.000 0.935 13 E CA -1.066 55.320 56.400 -0.023 0.000 0.784 13 E CB 3.004 32.699 29.700 -0.007 0.000 1.301 13 E HN 0.337 nan 8.360 nan 0.000 0.454 14 K N 0.269 120.670 120.400 0.002 0.000 2.472 14 K HA 0.084 4.404 4.320 -0.000 0.000 0.280 14 K C 0.619 177.225 176.600 0.010 0.000 1.028 14 K CA 1.436 57.731 56.287 0.013 0.000 1.045 14 K CB -0.070 32.450 32.500 0.033 0.000 0.902 14 K HN 0.758 nan 8.250 nan 0.000 0.478 15 G N 2.257 111.060 108.800 0.006 0.000 2.213 15 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.226 15 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.226 15 G C -0.006 174.894 174.900 0.001 0.000 0.992 15 G CA 0.098 45.201 45.100 0.005 0.000 0.632 15 G HN 0.634 nan 8.290 nan 0.000 0.511 16 S N 0.477 116.176 115.700 -0.002 0.000 2.568 16 S HA 0.512 4.982 4.470 -0.000 0.000 0.282 16 S C 0.495 175.092 174.600 -0.006 0.000 1.338 16 S CA 0.097 58.294 58.200 -0.005 0.000 1.045 16 S CB 0.742 63.937 63.200 -0.009 0.000 0.873 16 S HN 0.412 nan 8.310 nan 0.000 0.516 17 L N 4.625 125.845 121.223 -0.005 0.000 2.277 17 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 17 L C 0.124 176.990 176.870 -0.007 0.000 1.028 17 L CA -0.370 54.466 54.840 -0.006 0.000 0.835 17 L CB 0.240 42.297 42.059 -0.003 0.000 1.215 17 L HN 0.616 nan 8.230 nan 0.000 0.425 18 I N -0.965 119.598 120.570 -0.012 0.000 3.217 18 I HA 0.656 4.826 4.170 -0.000 0.000 0.308 18 I C -0.005 176.103 176.117 -0.016 0.000 1.091 18 I CA -0.687 60.604 61.300 -0.015 0.000 1.013 18 I CB 1.960 39.946 38.000 -0.023 0.000 1.250 18 I HN 0.236 nan 8.210 nan 0.000 0.496 19 T N 0.952 115.494 114.554 -0.019 0.000 2.907 19 T HA 0.218 4.568 4.350 -0.000 0.000 0.284 19 T C -0.523 174.162 174.700 -0.025 0.000 1.004 19 T CA -0.358 61.732 62.100 -0.018 0.000 1.063 19 T CB 1.174 70.033 68.868 -0.014 0.000 0.992 19 T HN 0.689 nan 8.240 nan 0.000 0.483 20 C N 3.863 123.150 119.300 -0.021 0.000 2.146 20 C HA 0.638 5.098 4.460 -0.000 0.000 0.338 20 C C 1.174 176.150 174.990 -0.023 0.000 1.074 20 C CA -0.913 58.090 59.018 -0.025 0.000 1.527 20 C CB -2.380 25.347 27.740 -0.022 0.000 1.915 20 C HN 0.959 nan 8.230 nan 0.000 0.453 21 A N 5.312 128.115 122.820 -0.028 0.000 3.048 21 A HA 0.475 4.795 4.320 -0.000 0.000 0.264 21 A C 0.095 177.667 177.584 -0.020 0.000 1.796 21 A CA 0.249 52.272 52.037 -0.023 0.000 1.445 21 A CB -0.585 18.398 19.000 -0.030 0.000 1.074 21 A HN 1.007 nan 8.150 nan 0.000 0.621 22 D N -1.447 118.943 120.400 -0.017 0.000 2.738 22 D HA 0.058 4.698 4.640 -0.000 0.000 0.308 22 D C -0.066 176.226 176.300 -0.013 0.000 1.311 22 D CA -0.379 53.612 54.000 -0.015 0.000 0.799 22 D CB -0.037 40.751 40.800 -0.020 0.000 1.332 22 D HN 0.043 nan 8.370 nan 0.000 0.441 23 N N -0.898 117.795 118.700 -0.011 0.000 2.322 23 N HA -0.051 4.689 4.740 -0.000 0.000 0.194 23 N C 1.127 176.630 175.510 -0.011 0.000 1.126 23 N CA 0.795 53.840 53.050 -0.010 0.000 0.845 23 N CB -0.455 38.028 38.487 -0.007 0.000 0.976 23 N HN 0.610 nan 8.380 nan 0.000 0.475 24 T N -2.800 111.745 114.554 -0.015 0.000 2.848 24 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 24 T C 1.596 176.288 174.700 -0.013 0.000 1.081 24 T CA 1.788 63.879 62.100 -0.016 0.000 1.125 24 T CB -0.653 68.203 68.868 -0.021 0.000 0.848 24 T HN 0.479 nan 8.240 nan 0.000 0.503 25 G N 0.498 109.290 108.800 -0.012 0.000 2.184 25 G HA2 0.120 4.080 3.960 -0.000 0.000 0.206 25 G HA3 0.120 4.080 3.960 -0.000 0.000 0.206 25 G C 0.119 175.012 174.900 -0.011 0.000 0.995 25 G CA -0.196 44.898 45.100 -0.010 0.000 0.651 25 G HN 1.275 nan 8.290 nan 0.000 0.511 26 A N 0.163 122.975 122.820 -0.013 0.000 2.260 26 A HA 0.832 5.152 4.320 -0.000 0.000 0.308 26 A C 1.054 178.631 177.584 -0.013 0.000 1.254 26 A CA 0.146 52.175 52.037 -0.014 0.000 0.874 26 A CB 0.586 19.576 19.000 -0.017 0.000 1.153 26 A HN 0.353 nan 8.150 nan 0.000 0.527 27 R N 1.288 121.782 120.500 -0.011 0.000 2.072 27 R HA 0.138 4.478 4.340 -0.000 0.000 0.214 27 R C 0.435 176.729 176.300 -0.010 0.000 1.168 27 R CA 0.554 56.649 56.100 -0.009 0.000 1.020 27 R CB 0.153 30.449 30.300 -0.007 0.000 0.914 27 R HN 0.819 nan 8.270 nan 0.000 0.449 28 E N 1.145 121.339 120.200 -0.009 0.000 2.179 28 E HA 0.377 4.727 4.350 -0.000 0.000 0.275 28 E C -1.243 175.350 176.600 -0.012 0.000 0.945 28 E CA -0.347 56.047 56.400 -0.010 0.000 0.792 28 E CB 1.127 30.823 29.700 -0.007 0.000 1.125 28 E HN 0.027 nan 8.360 nan 0.000 0.397 29 L N 4.038 125.253 121.223 -0.013 0.000 2.365 29 L HA 0.487 4.827 4.340 -0.000 0.000 0.273 29 L C -0.408 176.454 176.870 -0.012 0.000 1.000 29 L CA -0.920 53.911 54.840 -0.015 0.000 0.819 29 L CB 1.922 43.969 42.059 -0.021 0.000 1.284 29 L HN 0.474 nan 8.230 nan 0.000 0.418 30 K N 2.848 123.242 120.400 -0.010 0.000 2.307 30 K HA 0.486 4.806 4.320 -0.000 0.000 0.263 30 K C -0.842 175.754 176.600 -0.007 0.000 0.973 30 K CA -0.572 55.711 56.287 -0.007 0.000 0.846 30 K CB 1.736 34.234 32.500 -0.004 0.000 1.100 30 K HN 0.359 nan 8.250 nan 0.000 0.438 31 V N 5.892 125.802 119.914 -0.007 0.000 2.999 31 V HA 0.009 4.129 4.120 -0.000 0.000 0.307 31 V C 1.270 177.367 176.094 0.004 0.000 1.084 31 V CA 0.533 62.830 62.300 -0.004 0.000 1.155 31 V CB 0.840 32.658 31.823 -0.008 0.000 0.975 31 V HN 0.886 nan 8.190 nan 0.000 0.490 32 I N 0.387 120.963 120.570 0.010 0.000 4.738 32 I HA 0.155 4.325 4.170 -0.000 0.000 0.315 32 I C 0.532 176.669 176.117 0.033 0.000 1.214 32 I CA 0.512 61.823 61.300 0.018 0.000 1.337 32 I CB 1.063 39.071 38.000 0.015 0.000 1.433 32 I HN 0.652 nan 8.210 nan 0.000 0.472 33 S N -0.235 115.489 115.700 0.040 0.000 2.596 33 S HA 0.557 5.027 4.470 -0.000 0.000 0.270 33 S C -0.978 173.667 174.600 0.075 0.000 1.155 33 S CA -0.469 57.771 58.200 0.067 0.000 0.827 33 S CB 3.047 66.289 63.200 0.070 0.000 1.130 33 S HN -0.181 nan 8.310 nan 0.000 0.467 34 V N 2.420 122.403 119.914 0.115 0.000 2.349 34 V HA 0.334 4.454 4.120 -0.000 0.000 0.284 34 V C -0.306 175.897 176.094 0.182 0.000 1.014 34 V CA -0.654 61.715 62.300 0.115 0.000 0.826 34 V CB 0.738 32.578 31.823 0.028 0.000 1.009 34 V HN 0.972 nan 8.190 nan 0.000 0.431 35 H N 3.989 123.103 119.070 0.073 0.000 3.195 35 H HA 0.230 4.786 4.556 0.000 0.000 0.302 35 H C 1.375 176.767 175.328 0.107 0.000 0.950 35 H CA 1.953 58.046 56.048 0.075 0.000 1.398 35 H CB 0.431 30.226 29.762 0.054 0.000 1.377 35 H HN 1.127 nan 8.280 nan 0.000 0.572 36 G N 3.754 112.342 108.800 -0.354 0.000 2.225 36 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.267 36 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.267 36 G C -0.422 174.485 174.900 0.011 0.000 1.024 36 G CA 0.618 45.591 45.100 -0.212 0.000 0.784 36 G HN 0.793 nan 8.290 nan 0.000 0.507 37 Y N 1.231 121.491 120.300 -0.067 0.000 2.341 37 Y HA 0.599 5.149 4.550 0.000 0.000 0.338 37 Y C 0.072 175.957 175.900 -0.025 0.000 0.965 37 Y CA -1.111 56.972 58.100 -0.027 0.000 1.108 37 Y CB 1.912 40.371 38.460 -0.002 0.000 1.180 37 Y HN 0.592 nan 8.280 nan 0.000 0.458 38 S N 3.992 119.214 115.700 -0.798 0.000 2.605 38 S HA 0.777 5.247 4.470 -0.000 0.000 0.308 38 S C 0.085 174.141 174.600 -0.905 0.000 1.113 38 S CA -0.285 57.529 58.200 -0.645 0.000 1.049 38 S CB 1.309 64.327 63.200 -0.303 0.000 1.001 38 S HN 1.019 nan 8.310 nan 0.000 0.480 39 G N 1.232 109.596 108.800 -0.726 0.000 2.873 39 G HA2 0.600 4.560 3.960 -0.000 0.000 0.170 39 G HA3 0.600 4.560 3.960 -0.000 0.000 0.170 39 G C -0.231 174.575 174.900 -0.157 0.000 1.608 39 G CA -0.118 44.756 45.100 -0.377 0.000 1.084 39 G HN 0.970 nan 8.290 nan 0.000 0.563 40 T N -1.415 113.108 114.554 -0.051 0.000 2.868 40 T HA 0.414 4.764 4.350 -0.000 0.000 0.306 40 T C -0.704 173.991 174.700 -0.009 0.000 1.224 40 T CA -0.658 61.424 62.100 -0.029 0.000 1.012 40 T CB 1.466 70.329 68.868 -0.007 0.000 1.221 40 T HN 0.529 nan 8.240 nan 0.000 0.499 41 K N 2.555 122.949 120.400 -0.010 0.000 2.530 41 K HA -0.063 4.257 4.320 -0.000 0.000 0.280 41 K C 0.610 177.215 176.600 0.008 0.000 1.004 41 K CA 0.840 57.126 56.287 -0.002 0.000 1.071 41 K CB 0.019 32.517 32.500 -0.004 0.000 0.876 41 K HN 0.696 nan 8.250 nan 0.000 0.487 42 N N 0.886 119.593 118.700 0.011 0.000 2.951 42 N HA -0.243 4.497 4.740 -0.000 0.000 0.213 42 N C -0.302 175.225 175.510 0.027 0.000 0.877 42 N CA 1.286 54.346 53.050 0.017 0.000 1.042 42 N CB -0.787 37.708 38.487 0.014 0.000 1.005 42 N HN 0.725 nan 8.380 nan 0.000 0.604 43 R N 2.199 122.720 120.500 0.036 0.000 2.351 43 R HA 0.228 4.568 4.340 -0.000 0.000 0.318 43 R C 0.201 176.546 176.300 0.075 0.000 1.055 43 R CA -0.144 55.991 56.100 0.058 0.000 0.968 43 R CB 0.192 30.538 30.300 0.077 0.000 0.974 43 R HN 0.133 nan 8.270 nan 0.000 0.439 44 L N 7.957 129.218 121.223 0.064 0.000 2.433 44 L HA 0.237 4.577 4.340 -0.000 0.000 0.275 44 L C -1.571 175.355 176.870 0.093 0.000 1.128 44 L CA -1.954 52.925 54.840 0.064 0.000 0.875 44 L CB 0.402 42.483 42.059 0.037 0.000 1.171 44 L HN 0.512 nan 8.230 nan 0.000 0.463 45 P HA -0.082 nan 4.420 nan 0.000 0.255 45 P C -0.818 176.463 177.300 -0.032 0.000 1.161 45 P CA 0.337 63.571 63.100 0.223 0.000 0.768 45 P CB 0.054 31.913 31.700 0.264 0.000 0.746 46 K N 2.567 122.820 120.400 -0.245 0.000 2.130 46 K HA 0.794 5.114 4.320 -0.000 0.000 0.268 46 K C -0.631 175.742 176.600 -0.377 0.000 0.983 46 K CA -1.077 55.051 56.287 -0.264 0.000 0.893 46 K CB 1.650 34.034 32.500 -0.193 0.000 1.066 46 K HN 0.372 nan 8.250 nan 0.000 0.450 47 A N 1.619 124.319 122.820 -0.200 0.000 2.515 47 A HA 0.815 5.135 4.320 -0.000 0.000 0.298 47 A C -0.749 176.782 177.584 -0.087 0.000 1.059 47 A CA -0.379 51.566 52.037 -0.154 0.000 0.698 47 A CB 2.037 20.975 19.000 -0.102 0.000 1.289 47 A HN 0.916 nan 8.150 nan 0.000 0.404 48 G N -0.384 108.378 108.800 -0.062 0.000 2.827 48 G HA2 0.542 4.502 3.960 -0.000 0.000 0.296 48 G HA3 0.542 4.502 3.960 -0.000 0.000 0.296 48 G C -0.834 174.055 174.900 -0.017 0.000 1.362 48 G CA -0.917 44.162 45.100 -0.035 0.000 0.809 48 G HN 0.897 nan 8.290 nan 0.000 0.522 49 L N 0.897 122.110 121.223 -0.017 0.000 2.678 49 L HA 0.217 4.557 4.340 -0.000 0.000 0.285 49 L C 1.635 178.508 176.870 0.006 0.000 1.233 49 L CA 2.097 56.925 54.840 -0.019 0.000 0.920 49 L CB 0.276 42.325 42.059 -0.017 0.000 1.176 49 L HN 1.557 nan 8.230 nan 0.000 0.495 50 G N 2.478 111.300 108.800 0.036 0.000 2.175 50 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 50 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 50 G C 0.017 175.006 174.900 0.149 0.000 0.982 50 G CA -0.035 45.098 45.100 0.054 0.000 0.641 50 G HN 0.644 nan 8.290 nan 0.000 0.527 51 D N 0.437 120.918 120.400 0.135 0.000 2.175 51 D HA 0.419 5.059 4.640 -0.000 0.000 0.248 51 D C 0.146 176.543 176.300 0.161 0.000 1.047 51 D CA -0.199 53.890 54.000 0.149 0.000 0.883 51 D CB 1.599 42.435 40.800 0.060 0.000 1.180 51 D HN 0.276 nan 8.370 nan 0.000 0.438 52 K N 2.748 123.245 120.400 0.162 0.000 2.262 52 K HA 0.381 4.701 4.320 -0.000 0.000 0.282 52 K C -0.233 176.387 176.600 0.034 0.000 1.066 52 K CA -0.475 55.809 56.287 -0.005 0.000 0.901 52 K CB 0.442 32.859 32.500 -0.139 0.000 1.089 52 K HN 0.494 nan 8.250 nan 0.000 0.476 53 I N 0.166 120.730 120.570 -0.010 0.000 2.797 53 I HA 0.459 4.629 4.170 -0.000 0.000 0.307 53 I C -0.417 175.696 176.117 -0.006 0.000 1.033 53 I CA -0.779 60.530 61.300 0.015 0.000 1.071 53 I CB 2.221 40.222 38.000 0.002 0.000 1.255 53 I HN 0.303 nan 8.210 nan 0.000 0.445 54 T N 3.602 118.166 114.554 0.017 0.000 2.913 54 T HA 0.639 4.989 4.350 -0.000 0.000 0.287 54 T C -0.177 174.521 174.700 -0.003 0.000 1.008 54 T CA -0.289 61.814 62.100 0.005 0.000 1.067 54 T CB 1.666 70.549 68.868 0.025 0.000 0.996 54 T HN 0.480 nan 8.240 nan 0.000 0.513 55 V N 1.380 121.287 119.914 -0.012 0.000 3.188 55 V HA 0.725 4.845 4.120 -0.000 0.000 0.305 55 V C -0.547 175.540 176.094 -0.012 0.000 1.232 55 V CA -1.151 61.141 62.300 -0.013 0.000 1.043 55 V CB 2.442 34.251 31.823 -0.022 0.000 1.068 55 V HN 1.002 nan 8.190 nan 0.000 0.439 56 S N 0.516 116.210 115.700 -0.010 0.000 2.536 56 S HA 0.784 5.254 4.470 -0.000 0.000 0.298 56 S C -0.940 173.654 174.600 -0.011 0.000 1.083 56 S CA -0.713 57.482 58.200 -0.009 0.000 0.995 56 S CB 1.832 65.029 63.200 -0.005 0.000 1.058 56 S HN 0.619 nan 8.310 nan 0.000 0.488 57 V N 3.972 123.880 119.914 -0.011 0.000 2.389 57 V HA 0.221 4.341 4.120 -0.000 0.000 0.264 57 V C 1.163 177.252 176.094 -0.008 0.000 1.049 57 V CA -0.173 62.120 62.300 -0.011 0.000 0.932 57 V CB 0.150 31.966 31.823 -0.013 0.000 1.011 57 V HN 1.136 nan 8.190 nan 0.000 0.475 58 T N 3.923 118.472 114.554 -0.008 0.000 2.770 58 T HA 0.051 4.401 4.350 -0.000 0.000 0.258 58 T C 0.677 175.374 174.700 -0.005 0.000 1.039 58 T CA 1.021 63.117 62.100 -0.006 0.000 1.143 58 T CB 0.089 68.954 68.868 -0.005 0.000 0.866 58 T HN 0.552 nan 8.240 nan 0.000 0.428 59 K N 0.028 120.425 120.400 -0.006 0.000 2.340 59 K HA 0.634 4.954 4.320 -0.000 0.000 0.244 59 K C -0.163 176.433 176.600 -0.007 0.000 0.973 59 K CA -0.744 55.539 56.287 -0.006 0.000 0.828 59 K CB 2.473 34.970 32.500 -0.005 0.000 1.226 59 K HN 0.371 nan 8.250 nan 0.000 0.437 60 G N -0.027 108.770 108.800 -0.006 0.000 2.325 60 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.285 60 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.285 60 G C -0.882 174.014 174.900 -0.006 0.000 1.303 60 G CA -0.722 44.374 45.100 -0.007 0.000 0.970 60 G HN 0.648 nan 8.290 nan 0.000 0.490 61 T N -0.151 114.399 114.554 -0.006 0.000 2.908 61 T HA 0.397 4.747 4.350 -0.000 0.000 0.301 61 T C -0.962 173.734 174.700 -0.006 0.000 1.019 61 T CA 0.161 62.258 62.100 -0.006 0.000 1.152 61 T CB 1.254 70.118 68.868 -0.006 0.000 0.966 61 T HN 0.284 nan 8.240 nan 0.000 0.540 62 P HA -0.184 nan 4.420 nan 0.000 0.218 62 P C 1.584 178.881 177.300 -0.005 0.000 1.152 62 P CA 1.135 64.232 63.100 -0.005 0.000 0.857 62 P CB 0.094 31.792 31.700 -0.004 0.000 0.787 63 E N -1.752 118.445 120.200 -0.006 0.000 2.204 63 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 63 E C 1.771 178.367 176.600 -0.008 0.000 0.989 63 E CA 0.967 57.363 56.400 -0.007 0.000 0.824 63 E CB -0.387 29.308 29.700 -0.007 0.000 0.756 63 E HN 0.317 nan 8.360 nan 0.000 0.477 64 M N -0.062 119.533 119.600 -0.009 0.000 2.486 64 M HA 0.059 4.539 4.480 -0.000 0.000 0.264 64 M C 0.892 177.187 176.300 -0.010 0.000 1.125 64 M CA 0.286 55.579 55.300 -0.010 0.000 1.144 64 M CB -0.085 32.508 32.600 -0.011 0.000 1.353 64 M HN -0.134 nan 8.290 nan 0.000 0.466 65 R N 0.716 121.212 120.500 -0.008 0.000 2.694 65 R HA 0.087 4.427 4.340 -0.000 0.000 0.268 65 R C 0.532 176.828 176.300 -0.007 0.000 1.061 65 R CA 0.167 56.262 56.100 -0.007 0.000 1.133 65 R CB 0.449 30.746 30.300 -0.006 0.000 1.020 65 R HN 0.245 nan 8.270 nan 0.000 0.475 66 R N -0.314 120.183 120.500 -0.006 0.000 3.922 66 R HA -0.227 4.113 4.340 -0.000 0.000 0.447 66 R C -0.497 175.799 176.300 -0.006 0.000 1.035 66 R CA 1.119 57.216 56.100 -0.005 0.000 1.289 66 R CB -1.165 29.133 30.300 -0.004 0.000 1.906 66 R HN 0.695 nan 8.270 nan 0.000 0.540 67 Q N 0.714 120.509 119.800 -0.008 0.000 2.259 67 Q HA 0.428 4.768 4.340 -0.000 0.000 0.246 67 Q C -0.299 175.694 176.000 -0.011 0.000 0.920 67 Q CA -0.317 55.480 55.803 -0.010 0.000 0.895 67 Q CB 2.065 30.796 28.738 -0.012 0.000 1.220 67 Q HN -0.084 nan 8.270 nan 0.000 0.439 68 V N 5.011 124.918 119.914 -0.011 0.000 2.311 68 V HA 0.356 4.476 4.120 -0.000 0.000 0.275 68 V C -0.198 175.886 176.094 -0.017 0.000 1.022 68 V CA -0.170 62.123 62.300 -0.011 0.000 0.830 68 V CB 0.241 32.061 31.823 -0.006 0.000 1.012 68 V HN 0.559 nan 8.190 nan 0.000 0.452 69 L N 3.387 124.597 121.223 -0.023 0.000 2.257 69 L HA 0.710 5.050 4.340 -0.000 0.000 0.257 69 L C -0.123 176.721 176.870 -0.043 0.000 1.033 69 L CA -0.974 53.846 54.840 -0.034 0.000 0.835 69 L CB 1.984 44.021 42.059 -0.037 0.000 1.398 69 L HN 0.389 nan 8.230 nan 0.000 0.429 70 E N -0.144 120.018 120.200 -0.064 0.000 2.222 70 E HA 0.766 5.116 4.350 -0.000 0.000 0.272 70 E C -0.931 175.603 176.600 -0.110 0.000 0.982 70 E CA -0.563 55.785 56.400 -0.088 0.000 0.842 70 E CB 2.305 31.933 29.700 -0.120 0.000 1.144 70 E HN 0.639 nan 8.360 nan 0.000 0.397 71 A N 1.449 124.196 122.820 -0.122 0.000 2.533 71 A HA 0.733 5.053 4.320 -0.000 0.000 0.293 71 A C -1.504 175.984 177.584 -0.161 0.000 1.228 71 A CA -0.578 51.381 52.037 -0.131 0.000 0.689 71 A CB 1.454 20.405 19.000 -0.082 0.000 1.303 71 A HN 0.313 nan 8.150 nan 0.000 0.444 72 V N 0.230 120.064 119.914 -0.134 0.000 2.638 72 V HA 0.412 4.532 4.120 -0.000 0.000 0.306 72 V C -0.533 175.552 176.094 -0.015 0.000 1.052 72 V CA -0.636 61.615 62.300 -0.081 0.000 0.885 72 V CB 1.789 33.549 31.823 -0.105 0.000 0.999 72 V HN 0.699 nan 8.190 nan 0.000 0.424 73 V N 5.638 125.563 119.914 0.017 0.000 2.415 73 V HA 0.084 4.204 4.120 -0.000 0.000 0.267 73 V C 0.980 177.049 176.094 -0.041 0.000 1.042 73 V CA 0.393 62.680 62.300 -0.021 0.000 1.000 73 V CB 1.096 32.907 31.823 -0.020 0.000 1.015 73 V HN 0.761 nan 8.190 nan 0.000 0.478 74 V N 5.562 125.418 119.914 -0.096 0.000 2.825 74 V HA 0.196 4.316 4.120 -0.000 0.000 0.246 74 V C 0.910 176.779 176.094 -0.374 0.000 1.068 74 V CA 1.049 63.255 62.300 -0.157 0.000 1.088 74 V CB -0.162 31.587 31.823 -0.123 0.000 0.733 74 V HN 0.815 nan 8.190 nan 0.000 0.468 75 R N 0.218 120.474 120.500 -0.406 0.000 2.626 75 R HA 0.617 4.957 4.340 -0.000 0.000 0.274 75 R C -1.229 174.886 176.300 -0.307 0.000 1.031 75 R CA -0.517 55.153 56.100 -0.717 0.000 0.898 75 R CB 2.108 31.955 30.300 -0.755 0.000 1.222 75 R HN 0.422 nan 8.270 nan 0.000 0.455 76 Q N 1.136 120.837 119.800 -0.165 0.000 2.416 76 Q HA 0.471 4.811 4.340 -0.000 0.000 0.281 76 Q C -0.247 175.845 176.000 0.153 0.000 1.067 76 Q CA -1.101 54.709 55.803 0.012 0.000 0.809 76 Q CB 2.414 31.159 28.738 0.012 0.000 1.418 76 Q HN 0.433 nan 8.270 nan 0.000 0.411 77 R N 0.346 120.910 120.500 0.106 0.000 2.075 77 R HA 0.023 4.363 4.340 -0.000 0.000 0.226 77 R C 0.234 176.590 176.300 0.094 0.000 1.114 77 R CA 0.680 56.848 56.100 0.114 0.000 0.972 77 R CB -0.039 30.302 30.300 0.067 0.000 0.869 77 R HN 0.457 nan 8.270 nan 0.000 0.437 78 K N 2.145 122.587 120.400 0.069 0.000 2.448 78 K HA 0.054 4.374 4.320 -0.000 0.000 0.278 78 K C -2.435 174.205 176.600 0.068 0.000 1.009 78 K CA -1.629 54.688 56.287 0.051 0.000 0.995 78 K CB 0.515 33.035 32.500 0.032 0.000 0.917 78 K HN -0.206 nan 8.250 nan 0.000 0.481 79 P HA 0.092 nan 4.420 nan 0.000 0.270 79 P C -0.744 176.584 177.300 0.047 0.000 1.223 79 P CA -0.044 63.080 63.100 0.040 0.000 0.785 79 P CB 0.359 32.067 31.700 0.013 0.000 0.923 80 I N -2.262 118.338 120.570 0.050 0.000 2.828 80 I HA 0.660 4.830 4.170 -0.000 0.000 0.302 80 I C -0.668 175.465 176.117 0.028 0.000 1.101 80 I CA -1.507 59.821 61.300 0.047 0.000 1.031 80 I CB 2.875 40.919 38.000 0.073 0.000 1.231 80 I HN 0.091 nan 8.210 nan 0.000 0.427 81 R N 3.963 124.475 120.500 0.020 0.000 2.295 81 R HA 0.527 4.867 4.340 -0.000 0.000 0.324 81 R C -0.724 175.582 176.300 0.011 0.000 0.968 81 R CA -0.609 55.498 56.100 0.011 0.000 0.837 81 R CB 1.213 31.517 30.300 0.008 0.000 1.133 81 R HN 0.758 nan 8.270 nan 0.000 0.450 82 R N 4.170 124.674 120.500 0.007 0.000 2.528 82 R HA 0.202 4.542 4.340 -0.000 0.000 0.271 82 R C -1.668 174.634 176.300 0.002 0.000 1.056 82 R CA -1.905 54.198 56.100 0.006 0.000 1.117 82 R CB 0.806 31.108 30.300 0.004 0.000 1.085 82 R HN 0.471 nan 8.270 nan 0.000 0.530 83 P HA -0.260 nan 4.420 nan 0.000 0.219 83 P C 0.356 177.655 177.300 -0.001 0.000 1.153 83 P CA 1.563 64.663 63.100 -0.000 0.000 0.865 83 P CB 0.072 31.771 31.700 -0.001 0.000 0.788 84 D N -2.376 118.023 120.400 -0.002 0.000 2.319 84 D HA 0.035 4.675 4.640 -0.000 0.000 0.230 84 D C 1.415 177.712 176.300 -0.004 0.000 1.094 84 D CA 0.710 54.708 54.000 -0.004 0.000 0.856 84 D CB -0.466 40.331 40.800 -0.005 0.000 0.915 84 D HN 0.258 nan 8.370 nan 0.000 0.517 85 G N 0.547 109.345 108.800 -0.003 0.000 2.417 85 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.233 85 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.233 85 G C 0.640 175.536 174.900 -0.006 0.000 1.103 85 G CA 0.339 45.436 45.100 -0.004 0.000 0.647 85 G HN 0.472 nan 8.290 nan 0.000 0.512 86 T N 4.004 118.552 114.554 -0.009 0.000 2.939 86 T HA 0.379 4.729 4.350 -0.000 0.000 0.312 86 T C 0.769 175.460 174.700 -0.015 0.000 1.064 86 T CA 0.303 62.394 62.100 -0.014 0.000 1.136 86 T CB 0.659 69.516 68.868 -0.019 0.000 1.035 86 T HN 0.437 nan 8.240 nan 0.000 0.538 87 R N 1.524 122.012 120.500 -0.020 0.000 2.500 87 R HA 0.659 4.999 4.340 -0.000 0.000 0.277 87 R C -0.687 175.587 176.300 -0.042 0.000 1.026 87 R CA -0.653 55.434 56.100 -0.020 0.000 1.058 87 R CB 1.145 31.435 30.300 -0.017 0.000 1.078 87 R HN 0.429 nan 8.270 nan 0.000 0.509 88 V N 1.795 121.683 119.914 -0.043 0.000 2.686 88 V HA 0.471 4.591 4.120 -0.000 0.000 0.306 88 V C -0.432 175.594 176.094 -0.113 0.000 1.065 88 V CA -1.001 61.233 62.300 -0.110 0.000 0.894 88 V CB 2.025 33.789 31.823 -0.097 0.000 1.004 88 V HN 0.775 nan 8.190 nan 0.000 0.424 89 K N 2.768 123.026 120.400 -0.236 0.000 2.512 89 K HA 0.841 5.161 4.320 -0.000 0.000 0.263 89 K C -1.715 174.669 176.600 -0.359 0.000 0.966 89 K CA -0.777 55.430 56.287 -0.133 0.000 0.851 89 K CB 2.433 34.916 32.500 -0.030 0.000 1.395 89 K HN 0.289 nan 8.250 nan 0.000 0.440 90 F N 0.342 120.292 119.950 -0.000 0.000 2.572 90 F HA 0.284 4.811 4.527 -0.000 0.000 0.342 90 F C 1.752 177.552 175.800 0.000 0.000 1.064 90 F CA -0.922 57.078 58.000 0.000 0.000 1.008 90 F CB 1.217 40.218 39.000 0.002 0.000 1.303 90 F HN 0.765 nan 8.300 nan 0.000 0.492 91 E N 0.528 120.850 120.200 0.204 0.000 2.208 91 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 91 E C -0.419 176.240 176.600 0.099 0.000 0.988 91 E CA 1.184 57.649 56.400 0.109 0.000 0.828 91 E CB -0.141 29.610 29.700 0.086 0.000 0.763 91 E HN 0.780 nan 8.360 nan 0.000 0.478 92 D N -1.310 119.164 120.400 0.123 0.000 2.825 92 D HA 0.137 4.777 4.640 -0.000 0.000 0.327 92 D C -0.774 175.553 176.300 0.046 0.000 1.277 92 D CA -0.730 53.310 54.000 0.067 0.000 0.950 92 D CB -0.110 40.714 40.800 0.039 0.000 1.438 92 D HN -0.177 nan 8.370 nan 0.000 0.526 93 N N -0.519 118.185 118.700 0.008 0.000 2.408 93 N HA 0.654 5.394 4.740 -0.000 0.000 0.280 93 N C -0.924 174.558 175.510 -0.046 0.000 1.002 93 N CA -0.414 52.621 53.050 -0.026 0.000 0.907 93 N CB 1.872 40.350 38.487 -0.015 0.000 1.161 93 N HN 0.638 nan 8.380 nan 0.000 0.488 94 A N 0.757 123.525 122.820 -0.086 0.000 2.539 94 A HA 0.900 5.220 4.320 -0.000 0.000 0.296 94 A C -1.339 176.196 177.584 -0.081 0.000 1.073 94 A CA -0.664 51.327 52.037 -0.077 0.000 0.700 94 A CB 1.726 20.676 19.000 -0.083 0.000 1.296 94 A HN 0.689 nan 8.150 nan 0.000 0.405 95 A N 0.402 123.186 122.820 -0.059 0.000 2.539 95 A HA 0.751 5.071 4.320 -0.000 0.000 0.296 95 A C -1.340 176.214 177.584 -0.050 0.000 1.073 95 A CA -0.493 51.511 52.037 -0.055 0.000 0.700 95 A CB 1.540 20.511 19.000 -0.048 0.000 1.296 95 A HN 1.505 nan 8.150 nan 0.000 0.405 96 V N 2.934 122.816 119.914 -0.054 0.000 2.409 96 V HA 0.339 4.459 4.120 -0.000 0.000 0.291 96 V C 0.245 176.296 176.094 -0.071 0.000 1.020 96 V CA -0.388 61.881 62.300 -0.053 0.000 0.848 96 V CB 1.127 32.924 31.823 -0.043 0.000 0.990 96 V HN 0.782 nan 8.190 nan 0.000 0.430 97 I N 4.201 124.733 120.570 -0.063 0.000 2.948 97 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 97 I C 0.017 176.080 176.117 -0.090 0.000 1.226 97 I CA 0.583 61.839 61.300 -0.072 0.000 1.413 97 I CB 0.492 38.460 38.000 -0.054 0.000 1.352 97 I HN 0.312 nan 8.210 nan 0.000 0.597 98 V N 2.704 122.553 119.914 -0.107 0.000 3.188 98 V HA 0.263 4.383 4.120 -0.000 0.000 0.305 98 V C -0.886 175.145 176.094 -0.106 0.000 1.232 98 V CA -0.740 61.485 62.300 -0.125 0.000 1.043 98 V CB 2.366 34.066 31.823 -0.205 0.000 1.068 98 V HN 0.942 nan 8.190 nan 0.000 0.439 99 D N -0.201 120.142 120.400 -0.096 0.000 2.564 99 D HA 0.308 4.948 4.640 -0.000 0.000 0.273 99 D C 0.778 177.027 176.300 -0.085 0.000 1.192 99 D CA -0.480 53.475 54.000 -0.075 0.000 1.080 99 D CB 0.634 41.402 40.800 -0.054 0.000 1.160 99 D HN 0.519 nan 8.370 nan 0.000 0.607 100 E N -0.925 119.237 120.200 -0.064 0.000 2.171 100 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 100 E C 0.808 177.370 176.600 -0.064 0.000 0.997 100 E CA 0.983 57.346 56.400 -0.061 0.000 0.810 100 E CB -0.180 29.498 29.700 -0.038 0.000 0.738 100 E HN 0.367 nan 8.360 nan 0.000 0.467 101 N N 0.674 119.342 118.700 -0.054 0.000 2.336 101 N HA -0.029 4.711 4.740 -0.000 0.000 0.189 101 N C -0.459 175.019 175.510 -0.055 0.000 1.113 101 N CA 0.333 53.358 53.050 -0.042 0.000 0.858 101 N CB 0.488 38.960 38.487 -0.025 0.000 0.970 101 N HN 0.199 nan 8.380 nan 0.000 0.471 102 E N 0.051 120.190 120.200 -0.102 0.000 2.957 102 E HA -0.133 4.217 4.350 -0.000 0.000 0.287 102 E C -1.176 175.364 176.600 -0.100 0.000 0.976 102 E CA 0.537 56.844 56.400 -0.154 0.000 0.907 102 E CB -1.362 28.254 29.700 -0.139 0.000 1.456 102 E HN 0.384 nan 8.360 nan 0.000 0.421 103 D N 1.549 121.907 120.400 -0.071 0.000 2.168 103 D HA 0.222 4.862 4.640 -0.000 0.000 0.246 103 D C -2.146 174.121 176.300 -0.054 0.000 1.050 103 D CA -1.673 52.301 54.000 -0.043 0.000 0.857 103 D CB 1.120 41.904 40.800 -0.027 0.000 1.169 103 D HN -0.111 nan 8.370 nan 0.000 0.453 104 P HA -0.067 nan 4.420 nan 0.000 0.261 104 P C 0.760 178.037 177.300 -0.039 0.000 1.173 104 P CA 0.053 63.127 63.100 -0.044 0.000 0.760 104 P CB 1.250 32.934 31.700 -0.027 0.000 0.783 105 R N 3.173 123.646 120.500 -0.045 0.000 2.073 105 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 105 R C 1.413 177.696 176.300 -0.027 0.000 1.134 105 R CA 1.715 57.793 56.100 -0.037 0.000 0.952 105 R CB -0.628 29.648 30.300 -0.039 0.000 0.850 105 R HN 0.638 nan 8.270 nan 0.000 0.433 106 G N -1.409 107.376 108.800 -0.026 0.000 2.489 106 G HA2 0.083 4.043 3.960 -0.000 0.000 0.271 106 G HA3 0.083 4.043 3.960 -0.000 0.000 0.271 106 G C 0.261 175.152 174.900 -0.015 0.000 1.427 106 G CA 0.127 45.216 45.100 -0.019 0.000 1.057 106 G HN 0.249 nan 8.290 nan 0.000 0.532 107 T N -0.327 114.220 114.554 -0.011 0.000 2.999 107 T HA 0.236 4.586 4.350 -0.000 0.000 0.247 107 T C 0.308 175.005 174.700 -0.006 0.000 1.012 107 T CA 0.504 62.600 62.100 -0.008 0.000 1.048 107 T CB 0.191 69.055 68.868 -0.006 0.000 1.020 107 T HN 0.525 nan 8.240 nan 0.000 0.478 108 E N 0.926 121.123 120.200 -0.006 0.000 2.293 108 E HA 0.528 4.878 4.350 -0.000 0.000 0.270 108 E C -1.347 175.250 176.600 -0.005 0.000 0.879 108 E CA -0.557 55.841 56.400 -0.003 0.000 0.756 108 E CB 2.296 31.995 29.700 -0.001 0.000 1.208 108 E HN 0.123 nan 8.360 nan 0.000 0.428 109 L N 3.012 124.234 121.223 -0.002 0.000 2.257 109 L HA 0.395 4.735 4.340 -0.000 0.000 0.290 109 L C 0.009 176.879 176.870 -0.000 0.000 1.044 109 L CA -0.692 54.146 54.840 -0.004 0.000 0.810 109 L CB 0.418 42.476 42.059 -0.001 0.000 1.193 109 L HN 0.345 nan 8.230 nan 0.000 0.425 110 K N 2.365 122.763 120.400 -0.003 0.000 2.185 110 K HA 0.558 4.878 4.320 -0.000 0.000 0.271 110 K C 0.631 177.234 176.600 0.006 0.000 1.013 110 K CA -0.059 56.229 56.287 0.002 0.000 0.943 110 K CB 1.139 33.639 32.500 -0.000 0.000 0.998 110 K HN 0.785 nan 8.250 nan 0.000 0.468 111 G N 2.476 111.285 108.800 0.016 0.000 2.888 111 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.441 111 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.441 111 G C -2.490 172.432 174.900 0.037 0.000 1.461 111 G CA -0.917 44.201 45.100 0.030 0.000 0.897 111 G HN 0.476 nan 8.290 nan 0.000 0.547 112 P HA 0.665 nan 4.420 nan 0.000 0.279 112 P C 0.103 177.441 177.300 0.064 0.000 1.282 112 P CA -0.305 62.852 63.100 0.094 0.000 0.788 112 P CB 0.947 32.744 31.700 0.163 0.000 1.139 113 I N -1.741 118.881 120.570 0.086 0.000 3.006 113 I HA 0.434 4.604 4.170 -0.000 0.000 0.306 113 I C -0.323 175.855 176.117 0.103 0.000 1.250 113 I CA -1.435 59.873 61.300 0.013 0.000 0.996 113 I CB 2.198 40.200 38.000 0.004 0.000 1.261 113 I HN 0.310 nan 8.210 nan 0.000 0.442 114 A N 2.543 125.389 122.820 0.043 0.000 2.327 114 A HA 0.394 4.714 4.320 -0.000 0.000 0.283 114 A C 1.106 178.737 177.584 0.078 0.000 1.127 114 A CA -0.452 51.683 52.037 0.163 0.000 0.810 114 A CB 0.464 19.547 19.000 0.140 0.000 1.066 114 A HN 0.931 nan 8.150 nan 0.000 0.492 115 R N 0.944 121.492 120.500 0.080 0.000 2.152 115 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 115 R C 0.552 176.858 176.300 0.011 0.000 1.117 115 R CA 1.919 58.042 56.100 0.038 0.000 0.981 115 R CB -0.256 30.064 30.300 0.034 0.000 0.870 115 R HN 0.670 nan 8.270 nan 0.000 0.451 116 E N 1.071 121.278 120.200 0.012 0.000 2.150 116 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 116 E C 1.994 178.554 176.600 -0.067 0.000 0.985 116 E CA 1.262 57.648 56.400 -0.023 0.000 0.814 116 E CB -0.078 29.616 29.700 -0.010 0.000 0.752 116 E HN 0.157 nan 8.360 nan 0.000 0.466 117 V N 1.065 120.950 119.914 -0.049 0.000 2.392 117 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 117 V C 2.225 178.262 176.094 -0.096 0.000 1.059 117 V CA 1.673 63.929 62.300 -0.073 0.000 1.051 117 V CB -0.989 30.836 31.823 0.004 0.000 0.658 117 V HN 0.343 nan 8.190 nan 0.000 0.455 118 A N -0.414 122.379 122.820 -0.045 0.000 1.859 118 A HA -0.349 3.971 4.320 -0.000 0.000 0.217 118 A C 2.184 179.723 177.584 -0.075 0.000 1.198 118 A CA 2.272 54.289 52.037 -0.032 0.000 0.629 118 A CB -0.710 18.283 19.000 -0.012 0.000 0.830 118 A HN 0.593 nan 8.150 nan 0.000 0.446 119 Q N -1.166 118.580 119.800 -0.091 0.000 2.217 119 Q HA -0.251 4.089 4.340 -0.000 0.000 0.209 119 Q C 2.343 178.236 176.000 -0.177 0.000 0.988 119 Q CA 1.896 57.636 55.803 -0.106 0.000 0.878 119 Q CB -0.173 28.509 28.738 -0.094 0.000 0.909 119 Q HN 0.639 nan 8.270 nan 0.000 0.424 120 R N -0.971 119.325 120.500 -0.340 0.000 2.087 120 R HA 0.100 4.440 4.340 -0.000 0.000 0.216 120 R C 0.136 176.103 176.300 -0.556 0.000 1.114 120 R CA 0.394 56.119 56.100 -0.624 0.000 1.002 120 R CB 0.479 30.063 30.300 -1.194 0.000 0.903 120 R HN 0.072 nan 8.270 nan 0.000 0.445 121 F N 0.067 120.010 119.950 -0.012 0.000 2.363 121 F HA 0.315 4.842 4.527 -0.000 0.000 0.366 121 F C 1.307 177.099 175.800 -0.014 0.000 1.083 121 F CA -1.023 56.967 58.000 -0.017 0.000 1.176 121 F CB 1.461 40.446 39.000 -0.025 0.000 1.432 121 F HN 0.101 nan 8.300 nan 0.000 0.482 122 G N 1.424 110.298 108.800 0.124 0.000 2.587 122 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.217 122 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.217 122 G C 1.849 176.789 174.900 0.066 0.000 1.240 122 G CA 1.315 46.456 45.100 0.068 0.000 0.794 122 G HN 0.595 nan 8.290 nan 0.000 0.580 123 S N 0.229 115.967 115.700 0.062 0.000 2.407 123 S HA -0.183 4.287 4.470 -0.000 0.000 0.235 123 S C 2.256 176.880 174.600 0.040 0.000 1.036 123 S CA 1.903 60.127 58.200 0.040 0.000 1.013 123 S CB -0.641 62.575 63.200 0.026 0.000 0.820 123 S HN 0.189 nan 8.310 nan 0.000 0.476 124 V N 2.494 122.449 119.914 0.068 0.000 2.307 124 V HA -0.060 4.060 4.120 -0.000 0.000 0.245 124 V C 3.178 179.302 176.094 0.051 0.000 1.045 124 V CA 1.539 63.876 62.300 0.062 0.000 1.024 124 V CB -1.681 30.211 31.823 0.114 0.000 0.651 124 V HN 0.680 nan 8.190 nan 0.000 0.449 125 A N 1.161 124.015 122.820 0.058 0.000 1.865 125 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 125 A C 2.185 179.785 177.584 0.027 0.000 1.191 125 A CA 2.078 54.138 52.037 0.037 0.000 0.623 125 A CB -0.973 18.045 19.000 0.030 0.000 0.826 125 A HN 0.706 nan 8.150 nan 0.000 0.444 126 S N -0.973 114.743 115.700 0.026 0.000 3.054 126 S HA 0.448 4.918 4.470 -0.000 0.000 0.243 126 S C 0.681 175.290 174.600 0.016 0.000 1.013 126 S CA 0.601 58.812 58.200 0.019 0.000 1.119 126 S CB -0.237 62.973 63.200 0.017 0.000 0.838 126 S HN 1.186 nan 8.310 nan 0.000 0.505 127 A N -0.467 122.363 122.820 0.016 0.000 2.710 127 A HA 0.734 5.054 4.320 -0.000 0.000 0.212 127 A C 0.747 178.339 177.584 0.012 0.000 1.358 127 A CA 0.170 52.214 52.037 0.012 0.000 1.048 127 A CB -0.220 18.785 19.000 0.009 0.000 1.345 127 A HN 0.816 nan 8.150 nan 0.000 0.583 128 A N 0.679 123.509 122.820 0.016 0.000 2.450 128 A HA 0.492 4.812 4.320 -0.000 0.000 0.255 128 A C 1.276 178.871 177.584 0.017 0.000 1.096 128 A CA 0.758 52.806 52.037 0.017 0.000 0.778 128 A CB -0.043 18.970 19.000 0.022 0.000 1.031 128 A HN 0.333 nan 8.150 nan 0.000 0.494 129 T N 2.546 117.110 114.554 0.017 0.000 2.732 129 T HA 0.038 4.388 4.350 -0.000 0.000 0.261 129 T C 0.751 175.464 174.700 0.022 0.000 1.040 129 T CA 1.354 63.464 62.100 0.017 0.000 1.145 129 T CB -0.218 68.660 68.868 0.017 0.000 0.866 129 T HN 0.658 nan 8.240 nan 0.000 0.427 130 M N 0.240 119.858 119.600 0.029 0.000 2.602 130 M HA 0.564 5.044 4.480 -0.000 0.000 0.312 130 M C -1.346 174.982 176.300 0.047 0.000 1.181 130 M CA -0.561 54.762 55.300 0.038 0.000 0.910 130 M CB 3.064 35.691 32.600 0.046 0.000 1.723 130 M HN -0.026 nan 8.290 nan 0.000 0.459 131 I N 2.107 122.707 120.570 0.050 0.000 2.531 131 I HA 0.354 4.524 4.170 -0.000 0.000 0.283 131 I C -0.696 175.461 176.117 0.066 0.000 1.083 131 I CA -0.695 60.641 61.300 0.059 0.000 1.071 131 I CB 1.489 39.513 38.000 0.040 0.000 1.210 131 I HN 0.390 nan 8.210 nan 0.000 0.450 132 V N 0.000 119.977 119.914 0.105 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.352 62.300 0.086 0.000 1.235 132 V CB 0.000 31.885 31.823 0.103 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556