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 3g71_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.827 175.800 0.044 0.000 0.967 10 F CA 0.000 58.038 58.000 0.064 0.000 1.383 10 F CB 0.000 39.064 39.000 0.106 0.000 1.145 11 H N 1.633 120.095 119.070 -1.014 0.000 2.457 11 H HA 0.044 4.600 4.556 -0.000 0.000 0.294 11 H C 1.532 176.671 175.328 -0.314 0.000 1.064 11 H CA 1.686 57.302 56.048 -0.720 0.000 1.330 11 H CB -0.502 28.697 29.762 -0.938 0.000 1.395 11 H HN 0.726 nan 8.280 nan 0.000 0.541 12 E N 0.399 120.196 120.200 -0.673 0.000 2.107 12 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 12 E C 1.216 177.707 176.600 -0.182 0.000 0.982 12 E CA 0.480 56.650 56.400 -0.383 0.000 0.809 12 E CB 0.240 29.709 29.700 -0.385 0.000 0.756 12 E HN 0.258 nan 8.360 nan 0.000 0.459 13 M N 0.069 119.587 119.600 -0.136 0.000 2.494 13 M HA 0.129 4.609 4.480 -0.000 0.000 0.232 13 M C 1.136 177.430 176.300 -0.009 0.000 1.137 13 M CA 0.429 55.707 55.300 -0.036 0.000 1.012 13 M CB 0.283 32.891 32.600 0.013 0.000 1.567 13 M HN -0.001 nan 8.290 nan 0.000 0.486 14 R N 0.748 121.207 120.500 -0.069 0.000 2.394 14 R HA 0.144 4.484 4.340 -0.000 0.000 0.220 14 R C 0.069 176.286 176.300 -0.139 0.000 0.887 14 R CA 0.139 56.181 56.100 -0.096 0.000 1.034 14 R CB 0.577 30.849 30.300 -0.046 0.000 1.179 14 R HN 0.555 nan 8.270 nan 0.000 0.561 15 E N 2.881 123.005 120.200 -0.126 0.000 2.299 15 E HA 0.216 4.566 4.350 -0.000 0.000 0.272 15 E C -2.382 174.067 176.600 -0.252 0.000 1.043 15 E CA -2.071 54.244 56.400 -0.141 0.000 0.895 15 E CB 0.363 30.025 29.700 -0.062 0.000 1.011 15 E HN -0.140 nan 8.360 nan 0.000 0.432 16 P HA -0.041 nan 4.420 nan 0.000 0.270 16 P C -0.749 176.026 177.300 -0.874 0.000 1.221 16 P CA 0.110 62.785 63.100 -0.708 0.000 0.788 16 P CB 0.428 31.552 31.700 -0.960 0.000 0.904 17 R N 0.142 120.307 120.500 -0.559 0.000 2.752 17 R HA 0.637 4.977 4.340 -0.000 0.000 0.271 17 R C -1.268 175.002 176.300 -0.050 0.000 1.026 17 R CA -0.988 54.986 56.100 -0.210 0.000 0.901 17 R CB 0.655 30.919 30.300 -0.059 0.000 1.243 17 R HN 0.154 nan 8.270 nan 0.000 0.463 18 I N 1.927 122.569 120.570 0.119 0.000 2.352 18 I HA 0.114 4.284 4.170 -0.000 0.000 0.290 18 I C 1.118 177.271 176.117 0.061 0.000 1.036 18 I CA -0.203 61.173 61.300 0.127 0.000 1.336 18 I CB 1.447 39.562 38.000 0.192 0.000 1.407 18 I HN 0.755 nan 8.210 nan 0.000 0.497 19 E N 6.340 126.554 120.200 0.022 0.000 2.038 19 E HA 0.037 4.387 4.350 -0.000 0.000 0.190 19 E C 0.084 176.702 176.600 0.031 0.000 0.967 19 E CA 0.941 57.353 56.400 0.021 0.000 0.816 19 E CB 0.519 30.209 29.700 -0.016 0.000 0.784 19 E HN 0.653 nan 8.360 nan 0.000 0.456 20 K N -0.643 119.766 120.400 0.014 0.000 2.525 20 K HA 0.436 4.756 4.320 -0.000 0.000 0.254 20 K C -1.205 175.377 176.600 -0.030 0.000 0.934 20 K CA -0.636 55.649 56.287 -0.003 0.000 0.802 20 K CB 2.197 34.695 32.500 -0.004 0.000 1.295 20 K HN -0.222 nan 8.250 nan 0.000 0.433 21 V N 2.718 122.603 119.914 -0.048 0.000 2.311 21 V HA 0.207 4.327 4.120 -0.000 0.000 0.275 21 V C -0.493 175.515 176.094 -0.143 0.000 1.022 21 V CA -0.808 61.442 62.300 -0.083 0.000 0.830 21 V CB 1.298 33.101 31.823 -0.033 0.000 1.012 21 V HN 0.589 nan 8.190 nan 0.000 0.452 22 V N 6.285 126.115 119.914 -0.140 0.000 2.348 22 V HA 0.306 4.426 4.120 -0.000 0.000 0.270 22 V C 0.121 176.127 176.094 -0.147 0.000 1.037 22 V CA -0.556 61.664 62.300 -0.134 0.000 0.872 22 V CB 1.455 33.217 31.823 -0.103 0.000 1.002 22 V HN 0.683 nan 8.190 nan 0.000 0.464 23 V N 2.987 122.803 119.914 -0.163 0.000 2.311 23 V HA 0.554 4.674 4.120 -0.000 0.000 0.275 23 V C -0.094 175.972 176.094 -0.047 0.000 1.022 23 V CA -0.410 61.806 62.300 -0.141 0.000 0.830 23 V CB 0.803 32.485 31.823 -0.236 0.000 1.012 23 V HN 0.954 nan 8.190 nan 0.000 0.452 24 H N 6.012 125.009 119.070 -0.122 0.000 2.622 24 H HA 0.698 5.254 4.556 -0.000 0.000 0.363 24 H C -1.661 173.625 175.328 -0.070 0.000 1.151 24 H CA -1.536 54.458 56.048 -0.090 0.000 1.184 24 H CB 2.338 32.049 29.762 -0.085 0.000 1.643 24 H HN 0.666 nan 8.280 nan 0.000 0.531 25 M N 3.569 122.741 119.600 -0.714 0.000 2.022 25 M HA 0.239 4.719 4.480 -0.000 0.000 0.298 25 M C 0.068 175.989 176.300 -0.632 0.000 0.909 25 M CA -0.682 54.264 55.300 -0.590 0.000 0.914 25 M CB 1.887 34.340 32.600 -0.246 0.000 1.486 25 M HN 0.812 nan 8.290 nan 0.000 0.415 26 G N 3.862 112.258 108.800 -0.674 0.000 2.639 26 G HA2 0.434 4.394 3.960 -0.000 0.000 0.312 26 G HA3 0.434 4.394 3.960 -0.000 0.000 0.312 26 G C 0.504 175.336 174.900 -0.115 0.000 0.911 26 G CA -0.306 44.682 45.100 -0.187 0.000 1.410 26 G HN 0.759 nan 8.290 nan 0.000 0.469 27 I N 1.540 122.046 120.570 -0.105 0.000 2.330 27 I HA 0.286 4.456 4.170 -0.000 0.000 0.229 27 I C 2.151 178.139 176.117 -0.215 0.000 1.063 27 I CA 1.160 62.395 61.300 -0.109 0.000 1.367 27 I CB -0.014 37.964 38.000 -0.036 0.000 1.158 27 I HN 0.504 nan 8.210 nan 0.000 0.411 28 G N -1.146 107.487 108.800 -0.278 0.000 3.578 28 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.220 28 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.220 28 G C -0.034 174.640 174.900 -0.375 0.000 0.933 28 G CA 0.038 44.911 45.100 -0.378 0.000 0.847 28 G HN 0.634 nan 8.290 nan 0.000 0.612 36 N N 1.695 120.403 118.700 0.014 0.000 2.457 36 N HA 0.102 4.842 4.740 -0.000 0.000 0.180 36 N C 1.284 176.796 175.510 0.003 0.000 1.050 36 N CA 1.189 54.242 53.050 0.005 0.000 0.906 36 N CB -0.014 38.474 38.487 0.002 0.000 0.968 36 N HN 0.628 nan 8.380 nan 0.000 0.445 37 A N 0.861 123.683 122.820 0.003 0.000 2.259 37 A HA 0.052 4.372 4.320 -0.000 0.000 0.208 37 A C 1.793 179.370 177.584 -0.012 0.000 1.201 37 A CA -0.032 52.002 52.037 -0.006 0.000 0.824 37 A CB -0.320 18.672 19.000 -0.012 0.000 0.838 37 A HN 0.265 nan 8.150 nan 0.000 0.485 38 E N 0.247 120.441 120.200 -0.009 0.000 2.208 38 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 38 E C 0.753 177.346 176.600 -0.011 0.000 0.988 38 E CA 0.936 57.329 56.400 -0.012 0.000 0.828 38 E CB -0.017 29.677 29.700 -0.010 0.000 0.763 38 E HN 0.615 nan 8.360 nan 0.000 0.478 39 D N 0.990 121.387 120.400 -0.006 0.000 2.144 39 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 39 D C 2.165 178.465 176.300 0.001 0.000 0.978 39 D CA 1.009 55.007 54.000 -0.003 0.000 0.833 39 D CB -0.132 40.668 40.800 -0.001 0.000 0.961 39 D HN 0.372 nan 8.370 nan 0.000 0.470 40 I N -1.738 118.833 120.570 0.001 0.000 2.830 40 I HA -0.083 4.087 4.170 -0.000 0.000 0.263 40 I C 2.195 178.321 176.117 0.015 0.000 1.230 40 I CA 0.671 61.977 61.300 0.009 0.000 1.480 40 I CB -0.248 37.758 38.000 0.009 0.000 1.095 40 I HN -0.114 nan 8.210 nan 0.000 0.455 41 L N 1.406 122.629 121.223 -0.001 0.000 2.127 41 L HA 0.118 4.458 4.340 -0.000 0.000 0.203 41 L C 2.698 179.559 176.870 -0.015 0.000 1.080 41 L CA 1.221 56.054 54.840 -0.013 0.000 0.768 41 L CB -0.686 41.349 42.059 -0.041 0.000 0.924 41 L HN 0.392 nan 8.230 nan 0.000 0.444 42 G N -0.684 108.109 108.800 -0.013 0.000 2.509 42 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 42 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 42 G C 1.365 176.269 174.900 0.006 0.000 1.124 42 G CA 0.360 45.454 45.100 -0.011 0.000 0.776 42 G HN 0.394 nan 8.290 nan 0.000 0.547 43 E N -0.684 119.527 120.200 0.018 0.000 2.190 43 E HA 0.181 4.531 4.350 -0.000 0.000 0.191 43 E C 2.119 178.753 176.600 0.057 0.000 0.978 43 E CA 0.002 56.420 56.400 0.030 0.000 0.839 43 E CB 0.141 29.857 29.700 0.025 0.000 0.787 43 E HN 0.447 nan 8.360 nan 0.000 0.473 44 I N 0.908 121.528 120.570 0.083 0.000 3.035 44 I HA -0.137 4.033 4.170 -0.000 0.000 0.271 44 I C 2.278 178.549 176.117 0.257 0.000 1.190 44 I CA 1.031 62.433 61.300 0.171 0.000 1.472 44 I CB 0.168 38.297 38.000 0.215 0.000 1.116 44 I HN 0.168 nan 8.210 nan 0.000 0.443 45 T N -2.682 111.927 114.554 0.093 0.000 2.837 45 T HA 0.256 4.606 4.350 -0.000 0.000 0.248 45 T C 1.556 176.266 174.700 0.017 0.000 1.033 45 T CA 0.867 62.947 62.100 -0.033 0.000 1.150 45 T CB 0.193 68.928 68.868 -0.221 0.000 0.865 45 T HN 0.375 nan 8.240 nan 0.000 0.425 46 G N 1.095 109.896 108.800 0.002 0.000 2.260 46 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.179 46 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.179 46 G C -0.016 174.878 174.900 -0.009 0.000 1.002 46 G CA 0.126 45.231 45.100 0.009 0.000 0.677 46 G HN 0.987 nan 8.290 nan 0.000 0.486 47 Q N -0.590 119.192 119.800 -0.030 0.000 2.892 47 Q HA 0.835 5.175 4.340 -0.000 0.000 0.307 47 Q C -0.092 175.888 176.000 -0.034 0.000 1.039 47 Q CA -1.232 54.553 55.803 -0.030 0.000 0.792 47 Q CB 1.013 29.729 28.738 -0.037 0.000 1.504 47 Q HN 0.149 nan 8.270 nan 0.000 0.487 48 M N 2.404 121.986 119.600 -0.030 0.000 2.211 48 M HA 0.368 4.848 4.480 -0.000 0.000 0.356 48 M C -2.113 174.166 176.300 -0.036 0.000 1.216 48 M CA -1.570 53.713 55.300 -0.028 0.000 1.134 48 M CB 1.014 33.602 32.600 -0.021 0.000 1.564 48 M HN 0.579 nan 8.290 nan 0.000 0.463 49 P HA 0.515 nan 4.420 nan 0.000 0.283 49 P C -1.552 175.732 177.300 -0.026 0.000 1.278 49 P CA -0.521 62.557 63.100 -0.036 0.000 0.834 49 P CB 1.227 32.906 31.700 -0.036 0.000 1.150 50 V N -1.729 118.171 119.914 -0.023 0.000 2.823 50 V HA 0.577 4.697 4.120 -0.000 0.000 0.312 50 V C 0.298 176.387 176.094 -0.008 0.000 1.072 50 V CA -1.222 61.069 62.300 -0.016 0.000 0.937 50 V CB 1.851 33.664 31.823 -0.017 0.000 1.013 50 V HN 0.384 nan 8.190 nan 0.000 0.430 51 R N 1.301 121.798 120.500 -0.005 0.000 2.774 51 R HA 0.537 4.877 4.340 -0.000 0.000 0.269 51 R C -0.218 176.085 176.300 0.005 0.000 1.068 51 R CA -0.091 56.009 56.100 0.000 0.000 1.180 51 R CB 0.555 30.853 30.300 -0.002 0.000 1.077 51 R HN 0.914 nan 8.270 nan 0.000 0.513 52 T N 2.200 116.762 114.554 0.013 0.000 2.840 52 T HA 0.363 4.713 4.350 -0.000 0.000 0.287 52 T C 0.092 174.794 174.700 0.004 0.000 0.991 52 T CA -0.826 61.282 62.100 0.015 0.000 0.964 52 T CB 1.906 70.804 68.868 0.050 0.000 0.954 52 T HN 0.218 nan 8.240 nan 0.000 0.438 53 K N 1.402 121.798 120.400 -0.007 0.000 2.399 53 K HA 0.883 5.203 4.320 -0.000 0.000 0.247 53 K C -0.233 176.357 176.600 -0.016 0.000 1.036 53 K CA -0.940 55.339 56.287 -0.013 0.000 0.977 53 K CB 1.006 33.497 32.500 -0.016 0.000 1.272 53 K HN 0.676 nan 8.250 nan 0.000 0.501 54 A N 0.712 123.519 122.820 -0.021 0.000 2.587 54 A HA 0.538 4.858 4.320 -0.000 0.000 0.293 54 A C -1.412 176.158 177.584 -0.024 0.000 1.087 54 A CA -0.801 51.222 52.037 -0.023 0.000 0.692 54 A CB 1.388 20.373 19.000 -0.025 0.000 1.291 54 A HN 0.579 nan 8.150 nan 0.000 0.407 55 K N 0.475 120.861 120.400 -0.023 0.000 2.295 55 K HA 0.778 5.098 4.320 -0.000 0.000 0.239 55 K C -1.003 175.585 176.600 -0.020 0.000 0.991 55 K CA -0.825 55.450 56.287 -0.021 0.000 0.845 55 K CB 1.620 34.109 32.500 -0.019 0.000 1.197 55 K HN 0.770 nan 8.250 nan 0.000 0.441 56 R N 0.063 120.552 120.500 -0.018 0.000 1.200 56 R HA -0.114 4.226 4.340 -0.000 0.000 0.419 56 R C -1.073 175.217 176.300 -0.017 0.000 1.345 56 R CA 0.245 56.336 56.100 -0.015 0.000 1.193 56 R CB -1.158 29.135 30.300 -0.012 0.000 3.456 56 R HN 0.677 nan 8.270 nan 0.000 0.497 57 T N 3.599 118.144 114.554 -0.015 0.000 2.799 57 T HA 0.339 4.689 4.350 -0.000 0.000 0.296 57 T C 0.411 175.106 174.700 -0.008 0.000 0.947 57 T CA -0.443 61.648 62.100 -0.016 0.000 1.141 57 T CB 0.624 69.484 68.868 -0.013 0.000 0.891 57 T HN 0.286 nan 8.240 nan 0.000 0.533 58 V N 2.746 122.654 119.914 -0.009 0.000 2.547 58 V HA 0.551 4.671 4.120 -0.000 0.000 0.299 58 V C 1.490 177.597 176.094 0.021 0.000 1.040 58 V CA -0.871 61.431 62.300 0.003 0.000 0.913 58 V CB 1.664 33.487 31.823 -0.000 0.000 0.992 58 V HN 0.959 nan 8.190 nan 0.000 0.449 59 G N 1.613 110.433 108.800 0.032 0.000 2.776 59 G HA2 -0.081 3.878 3.960 -0.000 0.000 0.209 59 G HA3 -0.081 3.878 3.960 -0.000 0.000 0.209 59 G C 0.638 175.588 174.900 0.083 0.000 1.145 59 G CA 0.404 45.536 45.100 0.054 0.000 0.791 59 G HN 0.936 nan 8.290 nan 0.000 0.530 60 E N -0.552 119.694 120.200 0.077 0.000 2.422 60 E HA 0.251 4.601 4.350 -0.000 0.000 0.267 60 E C 0.053 176.768 176.600 0.193 0.000 1.466 60 E CA -1.204 55.259 56.400 0.105 0.000 1.767 60 E CB -0.808 28.930 29.700 0.062 0.000 1.471 60 E HN 0.216 nan 8.360 nan 0.000 0.446 61 F N 1.151 121.109 119.950 0.013 0.000 3.039 61 F HA -0.263 4.264 4.527 -0.000 0.000 0.287 61 F C -0.879 174.933 175.800 0.020 0.000 0.956 61 F CA 0.533 58.545 58.000 0.019 0.000 0.971 61 F CB -0.685 38.332 39.000 0.029 0.000 0.943 61 F HN 0.314 nan 8.300 nan 0.000 0.766 62 D N 1.610 121.960 120.400 -0.084 0.000 2.613 62 D HA 0.309 4.949 4.640 -0.000 0.000 0.312 62 D C 1.086 177.315 176.300 -0.119 0.000 1.202 62 D CA -0.013 53.906 54.000 -0.134 0.000 0.825 62 D CB 0.115 40.880 40.800 -0.058 0.000 1.113 62 D HN 0.416 nan 8.370 nan 0.000 0.502 63 I N -2.203 118.259 120.570 -0.180 0.000 3.226 63 I HA 0.285 4.455 4.170 -0.000 0.000 0.277 63 I C 1.089 177.146 176.117 -0.100 0.000 1.243 63 I CA -0.173 61.059 61.300 -0.113 0.000 1.459 63 I CB 0.110 38.050 38.000 -0.100 0.000 1.093 63 I HN -0.086 nan 8.210 nan 0.000 0.453 64 R N 2.161 122.584 120.500 -0.129 0.000 2.308 64 R HA 0.121 4.461 4.340 -0.000 0.000 0.305 64 R C 1.001 177.261 176.300 -0.068 0.000 1.053 64 R CA -0.037 56.007 56.100 -0.093 0.000 0.957 64 R CB 1.134 31.370 30.300 -0.106 0.000 1.022 64 R HN 0.302 nan 8.270 nan 0.000 0.461 65 E N 2.424 122.595 120.200 -0.049 0.000 2.024 65 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 65 E C 0.417 176.997 176.600 -0.033 0.000 0.974 65 E CA 0.585 56.962 56.400 -0.037 0.000 0.810 65 E CB -0.055 29.627 29.700 -0.029 0.000 0.775 65 E HN 0.782 nan 8.360 nan 0.000 0.453 66 G N 2.452 111.234 108.800 -0.030 0.000 2.985 66 G HA2 0.117 4.077 3.960 -0.000 0.000 0.282 66 G HA3 0.117 4.077 3.960 -0.000 0.000 0.282 66 G C -1.072 173.812 174.900 -0.027 0.000 0.791 66 G CA -0.114 44.971 45.100 -0.025 0.000 1.934 66 G HN 0.294 nan 8.290 nan 0.000 0.563 67 D N 1.132 121.516 120.400 -0.028 0.000 2.934 67 D HA 0.326 4.966 4.640 -0.000 0.000 0.230 67 D C -3.259 173.031 176.300 -0.016 0.000 1.204 67 D CA -2.197 51.788 54.000 -0.025 0.000 0.873 67 D CB 1.963 42.739 40.800 -0.040 0.000 1.645 67 D HN -0.086 nan 8.370 nan 0.000 0.502 68 P HA 0.251 nan 4.420 nan 0.000 0.265 68 P C 0.450 177.755 177.300 0.007 0.000 1.222 68 P CA -0.075 63.027 63.100 0.002 0.000 0.767 68 P CB 0.792 32.496 31.700 0.008 0.000 0.801 69 I N 1.495 122.065 120.570 0.001 0.000 3.526 69 I HA 0.218 4.388 4.170 -0.000 0.000 0.294 69 I C 1.247 177.360 176.117 -0.006 0.000 1.229 69 I CA 0.647 61.940 61.300 -0.012 0.000 1.408 69 I CB 0.365 38.353 38.000 -0.019 0.000 1.127 69 I HN 0.472 nan 8.210 nan 0.000 0.439 70 G N 0.230 109.037 108.800 0.013 0.000 2.664 70 G HA2 0.744 4.704 3.960 -0.000 0.000 0.303 70 G HA3 0.744 4.704 3.960 -0.000 0.000 0.303 70 G C -1.925 172.984 174.900 0.015 0.000 1.243 70 G CA 0.210 45.312 45.100 0.004 0.000 0.826 70 G HN 0.177 nan 8.290 nan 0.000 0.498 71 A N -0.719 122.109 122.820 0.013 0.000 2.606 71 A HA 0.905 5.225 4.320 -0.000 0.000 0.293 71 A C -0.974 176.633 177.584 0.039 0.000 1.082 71 A CA -0.088 51.957 52.037 0.014 0.000 0.685 71 A CB 1.985 20.975 19.000 -0.016 0.000 1.284 71 A HN 1.492 nan 8.150 nan 0.000 0.408 72 K N -0.605 119.808 120.400 0.022 0.000 2.556 72 K HA 0.804 5.124 4.320 -0.000 0.000 0.274 72 K C -1.698 174.879 176.600 -0.037 0.000 0.966 72 K CA -0.831 55.465 56.287 0.014 0.000 0.865 72 K CB 2.164 34.686 32.500 0.036 0.000 1.444 72 K HN 0.718 nan 8.250 nan 0.000 0.433 73 V N 0.648 120.518 119.914 -0.073 0.000 2.623 73 V HA 0.472 4.592 4.120 -0.000 0.000 0.304 73 V C -0.764 175.255 176.094 -0.125 0.000 1.054 73 V CA -0.750 61.487 62.300 -0.104 0.000 0.882 73 V CB 1.656 33.390 31.823 -0.149 0.000 1.002 73 V HN 0.965 nan 8.190 nan 0.000 0.424 74 T N 2.928 117.423 114.554 -0.097 0.000 2.749 74 T HA 0.799 5.149 4.350 -0.000 0.000 0.287 74 T C -0.637 174.009 174.700 -0.091 0.000 0.970 74 T CA -0.489 61.558 62.100 -0.089 0.000 0.980 74 T CB 0.927 69.762 68.868 -0.054 0.000 0.924 74 T HN 0.412 nan 8.240 nan 0.000 0.456 75 L N 2.919 124.078 121.223 -0.107 0.000 2.307 75 L HA 0.711 5.051 4.340 -0.000 0.000 0.284 75 L C 0.357 177.208 176.870 -0.031 0.000 1.023 75 L CA -0.977 53.810 54.840 -0.087 0.000 0.810 75 L CB 1.611 43.585 42.059 -0.142 0.000 1.231 75 L HN 0.491 nan 8.230 nan 0.000 0.423 76 R N 1.437 121.931 120.500 -0.011 0.000 2.778 76 R HA 0.424 4.764 4.340 -0.000 0.000 0.277 76 R C -0.027 176.290 176.300 0.028 0.000 0.977 76 R CA -0.331 55.777 56.100 0.014 0.000 0.950 76 R CB 1.173 31.480 30.300 0.012 0.000 1.165 76 R HN 0.713 nan 8.270 nan 0.000 0.474 77 D N 0.695 121.120 120.400 0.042 0.000 3.927 77 D HA -0.342 4.298 4.640 -0.000 0.000 0.142 77 D C 0.755 177.090 176.300 0.060 0.000 0.830 77 D CA 2.071 56.102 54.000 0.051 0.000 1.091 77 D CB -0.219 40.605 40.800 0.041 0.000 0.495 77 D HN 0.701 nan 8.370 nan 0.000 0.489 78 E N 0.066 120.297 120.200 0.052 0.000 2.077 78 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 78 E C 2.224 178.862 176.600 0.064 0.000 0.989 78 E CA 1.049 57.482 56.400 0.056 0.000 0.800 78 E CB -0.129 29.597 29.700 0.043 0.000 0.746 78 E HN 0.361 nan 8.360 nan 0.000 0.452 79 M N 0.059 119.689 119.600 0.051 0.000 2.346 79 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 79 M C 2.199 178.543 176.300 0.074 0.000 1.064 79 M CA 0.901 56.231 55.300 0.049 0.000 1.083 79 M CB -0.669 31.938 32.600 0.012 0.000 1.399 79 M HN 0.094 nan 8.290 nan 0.000 0.435 80 A N 0.004 122.872 122.820 0.080 0.000 1.911 80 A HA -0.046 4.274 4.320 -0.000 0.000 0.212 80 A C 2.055 179.747 177.584 0.180 0.000 1.189 80 A CA 0.800 52.904 52.037 0.111 0.000 0.639 80 A CB -0.290 18.759 19.000 0.081 0.000 0.839 80 A HN 0.479 nan 8.150 nan 0.000 0.449 81 E N 0.001 120.286 120.200 0.141 0.000 2.158 81 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 81 E C 1.479 178.148 176.600 0.115 0.000 0.982 81 E CA 0.869 57.348 56.400 0.132 0.000 0.823 81 E CB -0.086 29.680 29.700 0.109 0.000 0.766 81 E HN 0.672 nan 8.360 nan 0.000 0.468 82 E N -0.299 119.970 120.200 0.115 0.000 2.516 82 E HA -0.104 4.246 4.350 -0.000 0.000 0.199 82 E C 1.110 177.789 176.600 0.132 0.000 1.069 82 E CA 0.238 56.693 56.400 0.092 0.000 0.876 82 E CB 0.112 29.859 29.700 0.079 0.000 0.843 82 E HN 0.184 nan 8.360 nan 0.000 0.530 83 F N -0.057 119.905 119.950 0.021 0.000 2.453 83 F HA 0.157 4.684 4.527 -0.000 0.000 0.284 83 F C 1.541 177.367 175.800 0.042 0.000 1.065 83 F CA 0.291 58.305 58.000 0.023 0.000 1.411 83 F CB 0.189 39.199 39.000 0.016 0.000 1.131 83 F HN -0.127 nan 8.300 nan 0.000 0.582 84 L N 0.321 121.598 121.223 0.090 0.000 2.362 84 L HA -0.141 4.199 4.340 -0.000 0.000 0.219 84 L C 2.060 178.915 176.870 -0.025 0.000 1.134 84 L CA 0.867 55.733 54.840 0.043 0.000 0.807 84 L CB -0.554 41.607 42.059 0.170 0.000 0.927 84 L HN 0.286 nan 8.230 nan 0.000 0.447 85 Q N -0.625 119.143 119.800 -0.052 0.000 2.230 85 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 85 Q C 1.930 177.855 176.000 -0.124 0.000 0.963 85 Q CA 1.923 57.672 55.803 -0.090 0.000 0.866 85 Q CB 0.087 28.766 28.738 -0.098 0.000 0.931 85 Q HN 0.592 nan 8.270 nan 0.000 0.452 86 T N -3.527 110.924 114.554 -0.172 0.000 3.001 86 T HA 0.365 4.715 4.350 -0.000 0.000 0.251 86 T C 1.641 176.200 174.700 -0.236 0.000 1.040 86 T CA 0.320 62.305 62.100 -0.191 0.000 0.985 86 T CB 0.441 69.193 68.868 -0.193 0.000 1.011 86 T HN 0.157 nan 8.240 nan 0.000 0.509 87 A N 1.468 124.100 122.820 -0.312 0.000 1.943 87 A HA 0.441 4.761 4.320 -0.000 0.000 0.213 87 A C 2.158 179.767 177.584 0.042 0.000 1.181 87 A CA 0.315 52.219 52.037 -0.221 0.000 0.653 87 A CB -0.635 18.114 19.000 -0.419 0.000 0.833 87 A HN 0.426 nan 8.150 nan 0.000 0.451 88 L N -0.386 120.843 121.223 0.010 0.000 2.093 88 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 88 L C -0.648 176.169 176.870 -0.087 0.000 1.085 88 L CA 1.153 55.965 54.840 -0.046 0.000 0.755 88 L CB -1.179 40.883 42.059 0.005 0.000 0.904 88 L HN 0.239 nan 8.230 nan 0.000 0.435 89 P HA -0.090 nan 4.420 nan 0.000 0.233 89 P C 1.609 178.885 177.300 -0.041 0.000 1.167 89 P CA 0.963 64.033 63.100 -0.050 0.000 0.770 89 P CB 0.133 31.805 31.700 -0.047 0.000 0.837 90 L N -2.091 119.117 121.223 -0.024 0.000 2.478 90 L HA 0.115 4.455 4.340 -0.000 0.000 0.223 90 L C 0.968 177.853 176.870 0.025 0.000 1.140 90 L CA -0.015 54.832 54.840 0.012 0.000 0.842 90 L CB -0.313 41.772 42.059 0.044 0.000 0.953 90 L HN -0.066 nan 8.230 nan 0.000 0.452 91 A N -0.297 122.500 122.820 -0.039 0.000 2.475 91 A HA 0.522 4.842 4.320 -0.000 0.000 0.301 91 A C -0.819 176.692 177.584 -0.123 0.000 1.059 91 A CA -0.582 51.418 52.037 -0.062 0.000 0.710 91 A CB 0.976 19.947 19.000 -0.047 0.000 1.288 91 A HN 0.119 nan 8.150 nan 0.000 0.408 92 E N 1.796 121.960 120.200 -0.061 0.000 2.105 92 E HA 0.364 4.714 4.350 -0.000 0.000 0.285 92 E C -0.887 175.681 176.600 -0.053 0.000 1.055 92 E CA -0.102 56.268 56.400 -0.050 0.000 0.843 92 E CB 0.754 30.445 29.700 -0.015 0.000 1.067 92 E HN 0.515 nan 8.360 nan 0.000 0.398 93 L N 2.809 123.986 121.223 -0.077 0.000 2.367 93 L HA 0.415 4.755 4.340 -0.000 0.000 0.275 93 L C 0.403 177.291 176.870 0.030 0.000 1.129 93 L CA -0.357 54.456 54.840 -0.044 0.000 0.839 93 L CB 0.662 42.670 42.059 -0.085 0.000 1.133 93 L HN 0.538 nan 8.230 nan 0.000 0.453 94 A N 2.349 125.224 122.820 0.091 0.000 2.312 94 A HA 0.644 4.964 4.320 -0.000 0.000 0.310 94 A C 0.778 178.482 177.584 0.201 0.000 1.139 94 A CA -0.388 51.713 52.037 0.108 0.000 0.886 94 A CB 1.136 20.190 19.000 0.090 0.000 1.350 94 A HN 0.724 nan 8.150 nan 0.000 0.479 95 T N 0.446 115.075 114.554 0.125 0.000 2.976 95 T HA -0.047 4.303 4.350 -0.000 0.000 0.257 95 T C 1.906 176.716 174.700 0.183 0.000 1.051 95 T CA 1.661 63.821 62.100 0.099 0.000 1.141 95 T CB -0.283 68.585 68.868 0.001 0.000 0.881 95 T HN 0.889 nan 8.240 nan 0.000 0.461 96 S N 1.478 117.265 115.700 0.146 0.000 2.607 96 S HA 0.036 4.506 4.470 -0.000 0.000 0.224 96 S C 1.573 176.274 174.600 0.169 0.000 0.969 96 S CA 0.241 58.522 58.200 0.135 0.000 0.927 96 S CB -0.388 62.864 63.200 0.088 0.000 0.772 96 S HN 0.442 nan 8.310 nan 0.000 0.533 97 Q N -0.012 119.920 119.800 0.220 0.000 2.322 97 Q HA 0.323 4.663 4.340 -0.000 0.000 0.203 97 Q C -0.993 175.065 176.000 0.097 0.000 0.923 97 Q CA 0.002 55.900 55.803 0.158 0.000 0.949 97 Q CB 0.108 28.923 28.738 0.128 0.000 1.039 97 Q HN 0.547 nan 8.270 nan 0.000 0.496 98 F N -0.003 120.011 119.950 0.107 0.000 2.470 98 F HA 0.250 4.777 4.527 -0.000 0.000 0.329 98 F C 0.657 176.516 175.800 0.099 0.000 1.072 98 F CA -1.098 56.974 58.000 0.119 0.000 0.989 98 F CB 1.168 40.200 39.000 0.053 0.000 1.193 98 F HN -0.150 nan 8.300 nan 0.000 0.481 99 D N 0.583 121.155 120.400 0.287 0.000 2.387 99 D HA 0.097 4.737 4.640 -0.000 0.000 0.251 99 D C 0.066 176.471 176.300 0.175 0.000 1.141 99 D CA -0.034 54.075 54.000 0.181 0.000 0.987 99 D CB 1.465 42.349 40.800 0.139 0.000 1.116 99 D HN 0.567 nan 8.370 nan 0.000 0.491 100 D N -0.749 119.720 120.400 0.115 0.000 2.277 100 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 100 D C 1.158 177.507 176.300 0.081 0.000 0.962 100 D CA 0.956 55.008 54.000 0.087 0.000 0.865 100 D CB 0.265 41.104 40.800 0.064 0.000 0.939 100 D HN 0.287 nan 8.370 nan 0.000 0.510 101 T N -1.219 113.388 114.554 0.088 0.000 3.107 101 T HA 0.333 4.683 4.350 -0.000 0.000 0.249 101 T C 1.386 176.137 174.700 0.084 0.000 1.096 101 T CA 0.269 62.411 62.100 0.070 0.000 1.012 101 T CB 0.530 69.433 68.868 0.059 0.000 0.977 101 T HN 0.224 nan 8.240 nan 0.000 0.527 102 G N 2.013 110.904 108.800 0.152 0.000 2.248 102 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.252 102 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.252 102 G C -0.439 174.644 174.900 0.306 0.000 1.085 102 G CA -0.507 44.733 45.100 0.234 0.000 0.845 102 G HN 0.598 nan 8.290 nan 0.000 0.494 103 N N -0.916 117.955 118.700 0.286 0.000 2.380 103 N HA 0.873 5.613 4.740 -0.000 0.000 0.290 103 N C -0.482 175.152 175.510 0.206 0.000 1.236 103 N CA -0.895 52.299 53.050 0.240 0.000 0.780 103 N CB 1.661 40.200 38.487 0.087 0.000 1.438 103 N HN 0.489 nan 8.380 nan 0.000 0.491 104 F N -2.050 117.780 119.950 -0.200 0.000 2.619 104 F HA 0.735 5.262 4.527 -0.000 0.000 0.308 104 F C -0.805 174.944 175.800 -0.085 0.000 1.097 104 F CA -0.972 56.823 58.000 -0.343 0.000 0.953 104 F CB 1.830 40.258 39.000 -0.952 0.000 1.287 104 F HN 0.303 nan 8.300 nan 0.000 0.446 105 S N 2.973 118.677 115.700 0.006 0.000 2.532 105 S HA 0.836 5.306 4.470 -0.000 0.000 0.299 105 S C -1.341 173.352 174.600 0.155 0.000 1.105 105 S CA -0.565 57.608 58.200 -0.045 0.000 1.018 105 S CB 0.932 64.092 63.200 -0.066 0.000 1.021 105 S HN 0.759 nan 8.310 nan 0.000 0.483 106 F N 1.522 121.448 119.950 -0.040 0.000 2.578 106 F HA 0.973 5.500 4.527 -0.000 0.000 0.311 106 F C 0.113 175.922 175.800 0.015 0.000 1.094 106 F CA -0.358 57.651 58.000 0.014 0.000 0.923 106 F CB 1.265 40.299 39.000 0.056 0.000 1.230 106 F HN 0.913 nan 8.300 nan 0.000 0.450 129 D N 3.900 124.244 120.400 -0.092 0.000 2.210 129 D HA 0.531 5.171 4.640 -0.000 0.000 0.249 129 D C -0.622 175.558 176.300 -0.199 0.000 1.078 129 D CA -0.049 53.889 54.000 -0.104 0.000 0.875 129 D CB 2.745 43.567 40.800 0.036 0.000 1.175 129 D HN 0.180 nan 8.370 nan 0.000 0.440 130 V N 2.369 122.020 119.914 -0.438 0.000 2.409 130 V HA 0.274 4.394 4.120 -0.000 0.000 0.290 130 V C -0.053 175.647 176.094 -0.657 0.000 1.017 130 V CA -0.591 61.368 62.300 -0.569 0.000 0.841 130 V CB 1.823 33.133 31.823 -0.855 0.000 1.003 130 V HN 0.487 nan 8.190 nan 0.000 0.426 131 T N 4.204 118.528 114.554 -0.384 0.000 2.792 131 T HA 0.613 4.963 4.350 -0.000 0.000 0.280 131 T C -0.323 174.193 174.700 -0.306 0.000 0.990 131 T CA -0.503 61.392 62.100 -0.341 0.000 0.960 131 T CB 1.803 70.546 68.868 -0.208 0.000 0.939 131 T HN 0.325 nan 8.240 nan 0.000 0.439 132 V N 4.023 123.683 119.914 -0.424 0.000 2.357 132 V HA 0.400 4.520 4.120 -0.000 0.000 0.284 132 V C 0.313 176.322 176.094 -0.140 0.000 1.018 132 V CA -1.040 61.087 62.300 -0.287 0.000 0.841 132 V CB 1.292 32.878 31.823 -0.395 0.000 0.991 132 V HN 0.862 nan 8.190 nan 0.000 0.437 133 N N 5.550 124.216 118.700 -0.057 0.000 2.420 133 N HA 0.441 5.181 4.740 -0.000 0.000 0.249 133 N C -1.171 174.332 175.510 -0.012 0.000 1.033 133 N CA -0.378 52.653 53.050 -0.031 0.000 0.944 133 N CB 0.906 39.369 38.487 -0.041 0.000 1.113 133 N HN 0.597 nan 8.380 nan 0.000 0.502 134 L N 3.230 124.463 121.223 0.017 0.000 2.317 134 L HA 0.672 5.012 4.340 -0.000 0.000 0.281 134 L C -0.134 176.651 176.870 -0.142 0.000 1.024 134 L CA -0.705 54.134 54.840 -0.001 0.000 0.810 134 L CB 1.859 44.002 42.059 0.140 0.000 1.240 134 L HN 0.202 nan 8.230 nan 0.000 0.427 135 V N 2.832 122.613 119.914 -0.223 0.000 3.282 135 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 135 V C -0.952 174.997 176.094 -0.241 0.000 1.451 135 V CA -0.727 61.398 62.300 -0.292 0.000 1.062 135 V CB 2.968 34.445 31.823 -0.577 0.000 1.128 135 V HN 0.738 nan 8.190 nan 0.000 0.456 136 R N 2.958 123.337 120.500 -0.201 0.000 2.531 136 R HA 0.320 4.660 4.340 -0.000 0.000 0.273 136 R C -1.956 174.340 176.300 -0.007 0.000 1.070 136 R CA -1.340 54.661 56.100 -0.165 0.000 1.112 136 R CB 0.469 30.566 30.300 -0.338 0.000 1.049 136 R HN 0.495 nan 8.270 nan 0.000 0.508 137 P HA -0.149 nan 4.420 nan 0.000 0.233 137 P C 0.155 177.528 177.300 0.121 0.000 1.157 137 P CA 1.093 64.230 63.100 0.061 0.000 0.764 137 P CB 0.098 31.815 31.700 0.029 0.000 0.798 138 G N -2.489 106.434 108.800 0.205 0.000 4.885 138 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.263 138 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.263 138 G C 0.065 175.087 174.900 0.203 0.000 1.168 138 G CA -0.111 45.084 45.100 0.158 0.000 0.906 138 G HN 0.056 nan 8.290 nan 0.000 0.575 139 Y N 0.766 121.097 120.300 0.052 0.000 2.544 139 Y HA 0.134 4.684 4.550 -0.000 0.000 0.286 139 Y C 2.451 178.362 175.900 0.018 0.000 1.141 139 Y CA 0.237 58.361 58.100 0.040 0.000 1.299 139 Y CB 0.114 38.594 38.460 0.033 0.000 1.030 139 Y HN 0.360 nan 8.280 nan 0.000 0.543 140 R N -0.495 120.032 120.500 0.045 0.000 2.120 140 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 140 R C 1.627 177.877 176.300 -0.083 0.000 1.123 140 R CA 1.590 57.669 56.100 -0.035 0.000 0.975 140 R CB -0.306 29.996 30.300 0.004 0.000 0.866 140 R HN 0.247 nan 8.270 nan 0.000 0.446 141 V N 0.520 120.395 119.914 -0.065 0.000 2.688 141 V HA -0.175 3.945 4.120 -0.000 0.000 0.256 141 V C 2.089 178.117 176.094 -0.109 0.000 1.084 141 V CA 1.850 64.107 62.300 -0.071 0.000 1.103 141 V CB -0.450 31.342 31.823 -0.051 0.000 0.688 141 V HN 0.514 nan 8.190 nan 0.000 0.480 142 A N -1.623 121.079 122.820 -0.196 0.000 2.343 142 A HA 0.193 4.513 4.320 -0.000 0.000 0.223 142 A C 1.946 179.361 177.584 -0.282 0.000 1.214 142 A CA 0.086 51.976 52.037 -0.244 0.000 0.900 142 A CB 0.128 18.941 19.000 -0.312 0.000 0.942 142 A HN 0.308 nan 8.150 nan 0.000 0.507 143 K N 0.351 120.582 120.400 -0.280 0.000 2.380 143 K HA 0.104 4.424 4.320 -0.000 0.000 0.198 143 K C 0.826 177.357 176.600 -0.115 0.000 1.070 143 K CA 0.040 56.200 56.287 -0.211 0.000 1.040 143 K CB 0.396 32.758 32.500 -0.231 0.000 0.903 143 K HN 0.760 nan 8.250 nan 0.000 0.549 144 R N 0.651 121.093 120.500 -0.096 0.000 2.652 144 R HA 0.173 4.513 4.340 -0.000 0.000 0.272 144 R C -0.033 176.235 176.300 -0.053 0.000 1.162 144 R CA -0.180 55.883 56.100 -0.061 0.000 1.199 144 R CB 0.384 30.654 30.300 -0.049 0.000 1.166 144 R HN -0.297 nan 8.270 nan 0.000 0.597 145 D N -0.018 120.359 120.400 -0.039 0.000 2.320 145 D HA 0.012 4.652 4.640 -0.000 0.000 0.228 145 D C -0.203 176.079 176.300 -0.030 0.000 0.978 145 D CA 1.093 55.073 54.000 -0.033 0.000 0.905 145 D CB 0.046 40.830 40.800 -0.026 0.000 1.051 145 D HN 0.392 nan 8.370 nan 0.000 0.471 146 K N 1.034 121.418 120.400 -0.026 0.000 2.339 146 K HA 0.479 4.799 4.320 -0.000 0.000 0.286 146 K C 0.320 176.904 176.600 -0.026 0.000 1.050 146 K CA 0.185 56.458 56.287 -0.023 0.000 0.956 146 K CB 1.066 33.555 32.500 -0.019 0.000 0.990 146 K HN 0.093 nan 8.250 nan 0.000 0.475 147 A N 1.957 124.762 122.820 -0.024 0.000 2.704 147 A HA -0.200 4.120 4.320 -0.000 0.000 0.299 147 A C 0.447 178.012 177.584 -0.031 0.000 1.507 147 A CA 0.861 52.883 52.037 -0.025 0.000 0.776 147 A CB -2.411 16.576 19.000 -0.021 0.000 1.027 147 A HN 0.803 nan 8.150 nan 0.000 0.475 148 S N -1.181 114.497 115.700 -0.037 0.000 2.564 148 S HA 0.682 5.152 4.470 -0.000 0.000 0.278 148 S C 0.006 174.580 174.600 -0.043 0.000 1.333 148 S CA -0.062 58.109 58.200 -0.048 0.000 1.048 148 S CB 1.520 64.685 63.200 -0.058 0.000 0.900 148 S HN 0.815 nan 8.310 nan 0.000 0.505 149 R N 0.807 121.278 120.500 -0.048 0.000 2.795 149 R HA 0.599 4.939 4.340 -0.000 0.000 0.275 149 R C -0.563 175.713 176.300 -0.039 0.000 0.981 149 R CA -0.419 55.658 56.100 -0.037 0.000 0.917 149 R CB 2.157 32.438 30.300 -0.032 0.000 1.202 149 R HN 0.784 nan 8.270 nan 0.000 0.469 150 S N 2.302 117.989 115.700 -0.022 0.000 2.584 150 S HA 0.378 4.848 4.470 -0.000 0.000 0.273 150 S C 0.080 174.690 174.600 0.016 0.000 1.311 150 S CA -0.603 57.593 58.200 -0.007 0.000 1.034 150 S CB 0.315 63.519 63.200 0.006 0.000 0.939 150 S HN 0.376 nan 8.310 nan 0.000 0.513 151 I N 5.714 126.317 120.570 0.054 0.000 2.517 151 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 151 I C -1.891 174.284 176.117 0.096 0.000 1.106 151 I CA -2.209 59.151 61.300 0.100 0.000 1.402 151 I CB -0.205 37.923 38.000 0.214 0.000 1.399 151 I HN 0.453 nan 8.210 nan 0.000 0.535 152 P HA 0.077 nan 4.420 nan 0.000 0.269 152 P C 1.141 178.500 177.300 0.098 0.000 1.215 152 P CA -0.062 63.083 63.100 0.075 0.000 0.780 152 P CB 0.405 32.142 31.700 0.061 0.000 0.898 153 T N -0.225 114.372 114.554 0.071 0.000 2.760 153 T HA -0.246 4.104 4.350 -0.000 0.000 0.269 153 T C 1.197 175.937 174.700 0.066 0.000 1.047 153 T CA 1.494 63.632 62.100 0.063 0.000 1.139 153 T CB -0.579 68.316 68.868 0.045 0.000 0.855 153 T HN 0.295 nan 8.240 nan 0.000 0.471 154 K N 0.221 120.668 120.400 0.078 0.000 2.155 154 K HA 0.068 4.388 4.320 -0.000 0.000 0.203 154 K C 2.118 178.777 176.600 0.098 0.000 1.052 154 K CA 1.058 57.392 56.287 0.078 0.000 0.948 154 K CB -0.360 32.188 32.500 0.081 0.000 0.728 154 K HN 0.537 nan 8.250 nan 0.000 0.448 155 H N 0.129 119.217 119.070 0.031 0.000 2.553 155 H HA 0.220 4.776 4.556 -0.000 0.000 0.265 155 H C -0.145 175.200 175.328 0.028 0.000 0.964 155 H CA -0.077 55.989 56.048 0.031 0.000 1.156 155 H CB 0.474 30.260 29.762 0.040 0.000 1.411 155 H HN -0.135 nan 8.280 nan 0.000 0.558 156 R N 0.764 121.309 120.500 0.076 0.000 2.539 156 R HA 0.100 4.440 4.340 -0.000 0.000 0.275 156 R C -0.549 175.737 176.300 -0.024 0.000 1.077 156 R CA -0.745 55.379 56.100 0.039 0.000 1.097 156 R CB 0.885 31.223 30.300 0.063 0.000 1.018 156 R HN 0.139 nan 8.270 nan 0.000 0.483 157 L N 2.696 123.894 121.223 -0.043 0.000 2.397 157 L HA 0.097 4.437 4.340 -0.000 0.000 0.271 157 L C -0.246 176.621 176.870 -0.005 0.000 1.148 157 L CA 0.330 55.141 54.840 -0.048 0.000 0.825 157 L CB 0.483 42.505 42.059 -0.060 0.000 1.117 157 L HN 0.510 nan 8.230 nan 0.000 0.456 158 N N 4.816 123.509 118.700 -0.011 0.000 2.495 158 N HA 0.413 5.153 4.740 -0.000 0.000 0.280 158 N C -2.042 173.468 175.510 0.000 0.000 1.168 158 N CA -1.135 51.914 53.050 -0.002 0.000 0.978 158 N CB 0.392 38.868 38.487 -0.017 0.000 1.191 158 N HN 0.369 nan 8.380 nan 0.000 0.497 159 P HA -0.094 nan 4.420 nan 0.000 0.217 159 P C 0.591 177.780 177.300 -0.185 0.000 1.150 159 P CA 1.185 64.259 63.100 -0.042 0.000 0.832 159 P CB 0.166 31.849 31.700 -0.027 0.000 0.787 160 A N -0.292 122.447 122.820 -0.136 0.000 1.898 160 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 160 A C 1.854 179.368 177.584 -0.116 0.000 1.181 160 A CA 2.019 53.967 52.037 -0.149 0.000 0.620 160 A CB -1.518 17.426 19.000 -0.095 0.000 0.819 160 A HN 0.098 nan 8.150 nan 0.000 0.442 161 D N -0.487 119.872 120.400 -0.068 0.000 2.264 161 D HA 0.121 4.761 4.640 -0.000 0.000 0.208 161 D C 2.020 178.317 176.300 -0.005 0.000 0.966 161 D CA 1.038 55.017 54.000 -0.036 0.000 0.864 161 D CB 0.018 40.796 40.800 -0.038 0.000 0.933 161 D HN 0.462 nan 8.370 nan 0.000 0.499 162 A N -0.188 122.625 122.820 -0.012 0.000 1.878 162 A HA -0.034 4.286 4.320 -0.000 0.000 0.213 162 A C 2.281 179.893 177.584 0.048 0.000 1.192 162 A CA 0.506 52.597 52.037 0.090 0.000 0.619 162 A CB -0.564 18.548 19.000 0.186 0.000 0.837 162 A HN 0.099 nan 8.150 nan 0.000 0.446 163 V N 0.349 120.125 119.914 -0.231 0.000 2.287 163 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 163 V C 3.053 179.068 176.094 -0.132 0.000 1.053 163 V CA 2.095 64.189 62.300 -0.343 0.000 1.027 163 V CB -1.296 30.220 31.823 -0.511 0.000 0.646 163 V HN 0.591 nan 8.190 nan 0.000 0.447 164 A N -0.753 122.022 122.820 -0.075 0.000 1.972 164 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 164 A C 2.092 179.700 177.584 0.041 0.000 1.169 164 A CA 2.006 54.028 52.037 -0.025 0.000 0.635 164 A CB -0.658 18.334 19.000 -0.013 0.000 0.810 164 A HN 0.552 nan 8.150 nan 0.000 0.446 165 F N 0.637 120.557 119.950 -0.049 0.000 2.163 165 F HA -0.049 4.477 4.527 -0.000 0.000 0.297 165 F C 1.799 177.600 175.800 0.000 0.000 1.094 165 F CA 1.518 59.508 58.000 -0.016 0.000 1.290 165 F CB -0.226 38.781 39.000 0.011 0.000 1.017 165 F HN 0.169 nan 8.300 nan 0.000 0.483 166 I N -0.053 120.459 120.570 -0.097 0.000 2.439 166 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 166 I C 2.331 178.353 176.117 -0.158 0.000 1.139 166 I CA 1.229 62.433 61.300 -0.159 0.000 1.438 166 I CB -0.676 37.306 38.000 -0.031 0.000 1.085 166 I HN 0.171 nan 8.210 nan 0.000 0.427 167 E N 0.532 120.656 120.200 -0.127 0.000 2.204 167 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 167 E C 1.967 178.481 176.600 -0.144 0.000 0.989 167 E CA 0.829 57.159 56.400 -0.117 0.000 0.824 167 E CB 0.104 29.743 29.700 -0.101 0.000 0.756 167 E HN 0.286 nan 8.360 nan 0.000 0.477 168 S N -0.268 115.327 115.700 -0.176 0.000 2.650 168 S HA 0.016 4.486 4.470 -0.000 0.000 0.219 168 S C -0.256 174.172 174.600 -0.287 0.000 0.960 168 S CA 0.221 58.301 58.200 -0.199 0.000 0.925 168 S CB 0.121 63.232 63.200 -0.150 0.000 0.775 168 S HN 0.082 nan 8.310 nan 0.000 0.525 169 T N 1.366 115.750 114.554 -0.285 0.000 3.209 169 T HA 0.321 4.671 4.350 -0.000 0.000 0.366 169 T C -0.803 173.851 174.700 -0.077 0.000 1.293 169 T CA -0.530 61.410 62.100 -0.267 0.000 1.417 169 T CB -0.066 68.659 68.868 -0.239 0.000 1.013 169 T HN 0.310 nan 8.240 nan 0.000 0.572 170 Y N 0.646 120.894 120.300 -0.087 0.000 4.604 170 Y HA -0.312 4.238 4.550 -0.000 0.000 0.230 170 Y C 0.524 176.386 175.900 -0.063 0.000 1.066 170 Y CA 1.065 59.126 58.100 -0.065 0.000 1.990 170 Y CB -2.046 36.381 38.460 -0.054 0.000 1.619 170 Y HN 0.794 nan 8.280 nan 0.000 0.649 171 D N -2.882 117.527 120.400 0.015 0.000 2.677 171 D HA 0.693 5.333 4.640 -0.000 0.000 0.298 171 D C -0.979 175.295 176.300 -0.044 0.000 1.250 171 D CA -0.877 53.118 54.000 -0.009 0.000 0.888 171 D CB 1.383 42.174 40.800 -0.014 0.000 1.397 171 D HN -0.114 nan 8.370 nan 0.000 0.461 172 V N 0.060 119.948 119.914 -0.044 0.000 2.732 172 V HA 0.444 4.564 4.120 -0.000 0.000 0.310 172 V C 0.767 176.826 176.094 -0.059 0.000 1.053 172 V CA -0.616 61.653 62.300 -0.051 0.000 0.957 172 V CB 1.112 32.911 31.823 -0.040 0.000 1.018 172 V HN 0.831 nan 8.190 nan 0.000 0.452 173 E N 2.104 122.264 120.200 -0.066 0.000 3.365 173 E HA 0.492 4.842 4.350 -0.000 0.000 0.512 173 E C -0.072 176.497 176.600 -0.051 0.000 0.257 173 E CA -0.398 55.957 56.400 -0.074 0.000 2.955 173 E CB -0.083 29.553 29.700 -0.106 0.000 2.314 173 E HN 0.311 nan 8.360 nan 0.000 0.394 174 V N 0.000 119.880 119.914 -0.056 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 174 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556