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 1eh7_1_A DATA FIRST_RESID 5 DATA SEQUENCE CEMKRTTLDS PLGKLELSGC EQGLHEIKLL GXXXXXXXXX XVPAPAAVLG DATA SEQUENCE GPEPLMQCTA WLNAYFHQPE AIEEFPVPAL HHPVFQQESF TRQVLWKLLK DATA SEQUENCE VVKFGEVISY QQLAALAGNP KAARAVGGAM RGNPVPILIP XHRVVCSSGA DATA SEQUENCE VGNYSGGLAV KEWLLAHEGH RL 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 5 C HA 0.000 nan 4.460 nan 0.000 0.325 5 C C 0.000 174.998 174.990 0.013 0.000 1.270 5 C CA 0.000 59.063 59.018 0.076 0.000 1.963 5 C CB 0.000 27.823 27.740 0.139 0.000 2.134 6 E N 2.605 122.808 120.200 0.006 0.000 2.238 6 E HA 0.125 4.476 4.350 0.001 0.000 0.264 6 E C 0.042 176.623 176.600 -0.031 0.000 1.136 6 E CA 0.155 56.548 56.400 -0.013 0.000 0.929 6 E CB 0.624 30.322 29.700 -0.003 0.000 1.010 6 E HN 0.689 nan 8.360 nan 0.000 0.440 7 M N 5.295 124.857 119.600 -0.064 0.000 2.188 7 M HA 0.085 4.566 4.480 0.001 0.000 0.354 7 M C -0.583 175.692 176.300 -0.042 0.000 1.342 7 M CA 0.113 55.358 55.300 -0.092 0.000 1.117 7 M CB 0.322 32.839 32.600 -0.138 0.000 1.670 7 M HN -0.000 nan 8.290 nan 0.000 0.466 8 K N 5.309 125.697 120.400 -0.021 0.000 2.203 8 K HA 0.655 4.976 4.320 0.001 0.000 0.251 8 K C -0.750 175.857 176.600 0.011 0.000 0.944 8 K CA -0.495 55.793 56.287 0.001 0.000 0.829 8 K CB 1.893 34.402 32.500 0.015 0.000 1.125 8 K HN 0.723 nan 8.250 nan 0.000 0.430 9 R N -0.138 120.371 120.500 0.015 0.000 2.808 9 R HA 0.620 4.961 4.340 0.001 0.000 0.272 9 R C -0.650 175.666 176.300 0.027 0.000 0.995 9 R CA -0.835 55.279 56.100 0.023 0.000 0.917 9 R CB 2.256 32.565 30.300 0.016 0.000 1.217 9 R HN 0.624 nan 8.270 nan 0.000 0.471 10 T N 0.219 114.794 114.554 0.034 0.000 2.885 10 T HA 0.392 4.743 4.350 0.001 0.000 0.322 10 T C -1.472 173.249 174.700 0.036 0.000 1.387 10 T CA -0.541 61.579 62.100 0.034 0.000 1.041 10 T CB 1.761 70.654 68.868 0.042 0.000 1.287 10 T HN 0.705 nan 8.240 nan 0.000 0.491 11 T N 1.599 116.171 114.554 0.030 0.000 2.856 11 T HA 0.783 5.134 4.350 0.001 0.000 0.283 11 T C -1.116 173.601 174.700 0.029 0.000 1.008 11 T CA -0.862 61.254 62.100 0.027 0.000 0.997 11 T CB 1.548 70.424 68.868 0.014 0.000 0.992 11 T HN 0.509 nan 8.240 nan 0.000 0.454 12 L N 2.187 123.428 121.223 0.030 0.000 2.404 12 L HA 0.534 4.875 4.340 0.001 0.000 0.272 12 L C -1.105 175.762 176.870 -0.005 0.000 0.980 12 L CA -0.386 54.473 54.840 0.031 0.000 0.836 12 L CB 1.610 43.710 42.059 0.069 0.000 1.238 12 L HN 0.687 nan 8.230 nan 0.000 0.408 13 D N 2.522 122.909 120.400 -0.023 0.000 2.372 13 D HA 0.578 5.219 4.640 0.001 0.000 0.243 13 D C -0.203 176.024 176.300 -0.122 0.000 1.121 13 D CA 0.472 54.431 54.000 -0.067 0.000 0.898 13 D CB 1.561 42.328 40.800 -0.056 0.000 1.202 13 D HN 0.698 nan 8.370 nan 0.000 0.428 14 S N 0.180 115.738 115.700 -0.236 0.000 2.672 14 S HA 0.449 4.920 4.470 0.001 0.000 0.271 14 S C -2.533 171.749 174.600 -0.530 0.000 1.171 14 S CA -0.962 56.946 58.200 -0.486 0.000 0.817 14 S CB 1.684 64.394 63.200 -0.816 0.000 1.150 14 S HN 0.003 nan 8.310 nan 0.000 0.478 15 P HA 0.124 nan 4.420 nan 0.000 0.225 15 P C 0.740 177.594 177.300 -0.744 0.000 1.148 15 P CA 0.611 63.313 63.100 -0.663 0.000 0.779 15 P CB 0.009 31.246 31.700 -0.772 0.000 0.780 16 L N -2.349 118.436 121.223 -0.729 0.000 2.592 16 L HA 0.372 4.713 4.340 0.001 0.000 0.227 16 L C 1.272 177.974 176.870 -0.281 0.000 1.127 16 L CA 0.616 55.166 54.840 -0.483 0.000 0.884 16 L CB -0.965 40.899 42.059 -0.325 0.000 1.065 16 L HN 0.026 nan 8.230 nan 0.000 0.457 17 G N -0.542 108.093 108.800 -0.274 0.000 2.498 17 G HA2 -0.186 3.775 3.960 0.001 0.000 0.651 17 G HA3 -0.186 3.775 3.960 0.001 0.000 0.651 17 G C -0.427 174.391 174.900 -0.136 0.000 1.284 17 G CA -0.781 44.219 45.100 -0.167 0.000 0.950 17 G HN 0.025 nan 8.290 nan 0.000 0.511 18 K N -0.044 120.305 120.400 -0.084 0.000 2.447 18 K HA 0.394 4.715 4.320 0.001 0.000 0.281 18 K C 0.129 176.709 176.600 -0.033 0.000 1.031 18 K CA 0.009 56.263 56.287 -0.054 0.000 1.019 18 K CB -0.084 32.396 32.500 -0.035 0.000 0.918 18 K HN 0.409 nan 8.250 nan 0.000 0.476 19 L N 4.257 125.471 121.223 -0.016 0.000 2.296 19 L HA 0.311 4.652 4.340 0.001 0.000 0.286 19 L C 0.027 176.916 176.870 0.032 0.000 1.023 19 L CA -0.533 54.319 54.840 0.019 0.000 0.812 19 L CB 1.553 43.643 42.059 0.052 0.000 1.223 19 L HN 0.662 nan 8.230 nan 0.000 0.421 20 E N 4.759 124.980 120.200 0.034 0.000 2.115 20 E HA 0.436 4.787 4.350 0.001 0.000 0.282 20 E C -1.348 175.284 176.600 0.054 0.000 0.987 20 E CA -0.603 55.819 56.400 0.038 0.000 0.797 20 E CB 1.008 30.725 29.700 0.030 0.000 1.086 20 E HN 0.498 nan 8.360 nan 0.000 0.397 21 L N 3.929 125.187 121.223 0.060 0.000 2.296 21 L HA 0.417 4.758 4.340 0.001 0.000 0.286 21 L C -0.169 176.744 176.870 0.071 0.000 1.023 21 L CA -0.726 54.157 54.840 0.073 0.000 0.812 21 L CB 1.486 43.592 42.059 0.078 0.000 1.223 21 L HN 0.485 nan 8.230 nan 0.000 0.421 22 S N 1.342 117.096 115.700 0.090 0.000 2.526 22 S HA 0.998 5.469 4.470 0.001 0.000 0.293 22 S C -0.324 174.358 174.600 0.137 0.000 1.092 22 S CA -0.476 57.774 58.200 0.084 0.000 0.980 22 S CB 2.545 65.781 63.200 0.060 0.000 1.048 22 S HN 0.907 nan 8.310 nan 0.000 0.483 23 G N -0.249 108.612 108.800 0.102 0.000 2.430 23 G HA2 0.613 4.574 3.960 0.001 0.000 0.300 23 G HA3 0.613 4.574 3.960 0.001 0.000 0.300 23 G C -0.705 174.264 174.900 0.115 0.000 1.330 23 G CA -0.099 45.117 45.100 0.193 0.000 0.813 23 G HN 1.782 nan 8.290 nan 0.000 0.487 24 C N -2.262 117.149 119.300 0.185 0.000 3.307 24 C HA 0.823 5.284 4.460 0.001 0.000 0.350 24 C C 1.338 176.367 174.990 0.065 0.000 1.549 24 C CA -0.414 58.664 59.018 0.099 0.000 1.396 24 C CB 1.333 29.145 27.740 0.119 0.000 1.970 24 C HN 0.725 nan 8.230 nan 0.000 0.441 25 E N 0.137 120.350 120.200 0.020 0.000 2.160 25 E HA -0.194 4.157 4.350 0.001 0.000 0.195 25 E C 1.945 178.518 176.600 -0.046 0.000 0.991 25 E CA 1.623 58.018 56.400 -0.008 0.000 0.810 25 E CB -0.269 29.421 29.700 -0.016 0.000 0.742 25 E HN 0.711 nan 8.360 nan 0.000 0.466 26 Q N -0.345 119.387 119.800 -0.113 0.000 2.311 26 Q HA 0.116 4.456 4.340 0.001 0.000 0.203 26 Q C 0.758 176.677 176.000 -0.135 0.000 0.954 26 Q CA 0.756 56.409 55.803 -0.250 0.000 0.885 26 Q CB 0.613 28.910 28.738 -0.736 0.000 0.963 26 Q HN 0.173 nan 8.270 nan 0.000 0.471 27 G N 0.207 109.011 108.800 0.006 0.000 2.336 27 G HA2 0.168 4.128 3.960 0.001 0.000 0.300 27 G HA3 0.168 4.128 3.960 0.001 0.000 0.300 27 G C -2.145 172.843 174.900 0.147 0.000 1.375 27 G CA -1.085 44.053 45.100 0.064 0.000 0.885 27 G HN 0.033 nan 8.290 nan 0.000 0.599 28 L N 0.875 122.147 121.223 0.081 0.000 2.410 28 L HA 0.479 4.820 4.340 0.001 0.000 0.273 28 L C 1.231 178.188 176.870 0.145 0.000 1.152 28 L CA 0.195 55.100 54.840 0.109 0.000 0.855 28 L CB 0.197 42.269 42.059 0.022 0.000 1.129 28 L HN 0.738 nan 8.230 nan 0.000 0.463 29 H N 3.031 122.186 119.070 0.142 0.000 2.379 29 H HA 0.249 4.805 4.556 0.001 0.000 0.308 29 H C -0.144 175.327 175.328 0.238 0.000 1.047 29 H CA 0.699 56.876 56.048 0.215 0.000 1.371 29 H CB 0.923 30.782 29.762 0.162 0.000 1.449 29 H HN 0.715 nan 8.280 nan 0.000 0.564 30 E N 0.250 120.618 120.200 0.280 0.000 2.392 30 E HA 0.376 4.727 4.350 0.001 0.000 0.279 30 E C -1.671 174.996 176.600 0.112 0.000 0.964 30 E CA -0.461 56.048 56.400 0.182 0.000 0.777 30 E CB 2.275 32.095 29.700 0.199 0.000 1.249 30 E HN 0.060 nan 8.360 nan 0.000 0.449 31 I N 3.410 124.025 120.570 0.075 0.000 2.411 31 I HA 0.343 4.514 4.170 0.001 0.000 0.284 31 I C -0.628 175.520 176.117 0.052 0.000 1.012 31 I CA -0.596 60.742 61.300 0.063 0.000 1.119 31 I CB 1.613 39.643 38.000 0.050 0.000 1.261 31 I HN 0.274 nan 8.210 nan 0.000 0.448 32 K N 6.745 127.175 120.400 0.050 0.000 2.323 32 K HA 0.552 4.873 4.320 0.001 0.000 0.259 32 K C -1.456 175.160 176.600 0.028 0.000 0.947 32 K CA -0.772 55.535 56.287 0.034 0.000 0.819 32 K CB 1.494 34.014 32.500 0.033 0.000 1.109 32 K HN 0.372 nan 8.250 nan 0.000 0.429 33 L N 5.852 127.087 121.223 0.020 0.000 2.278 33 L HA 0.201 4.542 4.340 0.001 0.000 0.287 33 L C 0.873 177.743 176.870 -0.001 0.000 1.072 33 L CA 0.296 55.143 54.840 0.010 0.000 0.819 33 L CB 0.899 42.968 42.059 0.017 0.000 1.176 33 L HN 0.718 nan 8.230 nan 0.000 0.435 34 L N 2.987 124.205 121.223 -0.008 0.000 2.558 34 L HA 0.345 4.686 4.340 0.001 0.000 0.225 34 L C 1.090 177.950 176.870 -0.017 0.000 1.128 34 L CA 0.363 55.197 54.840 -0.010 0.000 0.868 34 L CB -0.599 41.454 42.059 -0.010 0.000 1.006 34 L HN 0.914 nan 8.230 nan 0.000 0.454 47 P HA 0.541 nan 4.420 nan 0.000 0.264 47 P C -0.435 176.768 177.300 -0.162 0.000 1.193 47 P CA 0.353 63.134 63.100 -0.532 0.000 0.763 47 P CB 0.760 32.134 31.700 -0.543 0.000 0.810 48 A N 4.353 127.146 122.820 -0.045 0.000 2.354 48 A HA 0.814 5.134 4.320 0.001 0.000 0.321 48 A C -2.452 175.145 177.584 0.021 0.000 1.125 48 A CA -1.307 50.722 52.037 -0.013 0.000 0.799 48 A CB 0.825 19.819 19.000 -0.011 0.000 1.293 48 A HN 0.443 nan 8.150 nan 0.000 0.452 49 P HA 0.588 nan 4.420 nan 0.000 0.283 49 P C -0.529 176.792 177.300 0.035 0.000 1.278 49 P CA -0.312 62.807 63.100 0.031 0.000 0.834 49 P CB 1.584 33.297 31.700 0.022 0.000 1.150 50 A N 0.748 123.596 122.820 0.045 0.000 2.401 50 A HA 0.448 4.769 4.320 0.001 0.000 0.259 50 A C 1.559 179.162 177.584 0.032 0.000 1.103 50 A CA 0.171 52.234 52.037 0.045 0.000 0.789 50 A CB -0.164 18.870 19.000 0.056 0.000 1.035 50 A HN 0.599 nan 8.150 nan 0.000 0.491 51 A N 2.388 125.223 122.820 0.025 0.000 1.940 51 A HA 0.148 4.469 4.320 0.001 0.000 0.219 51 A C 0.828 178.424 177.584 0.020 0.000 1.176 51 A CA 1.808 53.856 52.037 0.018 0.000 0.631 51 A CB -0.352 18.657 19.000 0.014 0.000 0.814 51 A HN 0.997 nan 8.150 nan 0.000 0.446 52 V N 0.989 120.917 119.914 0.024 0.000 2.376 52 V HA 0.417 4.538 4.120 0.001 0.000 0.287 52 V C -0.654 175.458 176.094 0.030 0.000 1.015 52 V CA -0.681 61.633 62.300 0.024 0.000 0.834 52 V CB 1.180 33.016 31.823 0.022 0.000 1.001 52 V HN 0.295 nan 8.190 nan 0.000 0.428 53 L N 3.751 124.991 121.223 0.029 0.000 2.439 53 L HA 0.964 5.305 4.340 0.001 0.000 0.259 53 L C 0.904 177.793 176.870 0.032 0.000 1.129 53 L CA 1.115 55.975 54.840 0.033 0.000 0.803 53 L CB 0.957 43.034 42.059 0.031 0.000 1.161 53 L HN 0.984 nan 8.230 nan 0.000 0.462 54 G N -0.373 108.449 108.800 0.036 0.000 2.603 54 G HA2 0.250 4.211 3.960 0.001 0.000 0.686 54 G HA3 0.250 4.211 3.960 0.001 0.000 0.686 54 G C -0.067 174.854 174.900 0.035 0.000 1.286 54 G CA -0.700 44.419 45.100 0.032 0.000 0.871 54 G HN 0.956 nan 8.290 nan 0.000 0.568 55 G N 0.410 109.229 108.800 0.031 0.000 2.661 55 G HA2 0.558 4.519 3.960 0.001 0.000 0.272 55 G HA3 0.558 4.519 3.960 0.001 0.000 0.272 55 G C -1.275 173.644 174.900 0.032 0.000 1.296 55 G CA 0.267 45.386 45.100 0.032 0.000 0.998 55 G HN 0.811 nan 8.290 nan 0.000 0.553 56 P HA 0.080 nan 4.420 nan 0.000 0.272 56 P C 0.570 177.892 177.300 0.037 0.000 1.230 56 P CA -0.167 62.952 63.100 0.031 0.000 0.788 56 P CB 1.313 33.032 31.700 0.032 0.000 0.949 57 E N 2.536 122.755 120.200 0.032 0.000 2.086 57 E HA -0.197 4.154 4.350 0.001 0.000 0.200 57 E C -0.757 175.870 176.600 0.044 0.000 1.012 57 E CA 1.809 58.231 56.400 0.036 0.000 0.812 57 E CB -1.217 28.498 29.700 0.026 0.000 0.743 57 E HN 0.380 nan 8.360 nan 0.000 0.453 58 P HA -0.161 nan 4.420 nan 0.000 0.219 58 P C 1.468 178.800 177.300 0.055 0.000 1.146 58 P CA 0.880 64.003 63.100 0.038 0.000 0.808 58 P CB 0.024 31.743 31.700 0.032 0.000 0.779 59 L N -1.051 120.210 121.223 0.063 0.000 2.072 59 L HA 0.019 4.360 4.340 0.001 0.000 0.205 59 L C 2.845 179.764 176.870 0.082 0.000 1.079 59 L CA 1.731 56.614 54.840 0.071 0.000 0.752 59 L CB -1.199 40.899 42.059 0.065 0.000 0.906 59 L HN -0.147 nan 8.230 nan 0.000 0.436 60 M N -1.805 117.843 119.600 0.079 0.000 2.175 60 M HA -0.231 4.250 4.480 0.001 0.000 0.264 60 M C 2.198 178.572 176.300 0.124 0.000 1.063 60 M CA 1.511 56.866 55.300 0.093 0.000 1.119 60 M CB -0.406 32.242 32.600 0.079 0.000 1.377 60 M HN 0.277 nan 8.290 nan 0.000 0.415 61 Q N -0.638 119.235 119.800 0.121 0.000 2.119 61 Q HA -0.196 4.145 4.340 0.001 0.000 0.201 61 Q C 2.372 178.492 176.000 0.200 0.000 0.972 61 Q CA 1.463 57.365 55.803 0.164 0.000 0.847 61 Q CB -0.289 28.521 28.738 0.119 0.000 0.903 61 Q HN 0.622 nan 8.270 nan 0.000 0.433 62 C N 0.152 119.536 119.300 0.140 0.000 2.440 62 C HA -0.114 4.347 4.460 0.001 0.000 0.278 62 C C 2.689 177.806 174.990 0.212 0.000 1.295 62 C CA 1.335 60.441 59.018 0.147 0.000 1.738 62 C CB -0.845 26.942 27.740 0.078 0.000 1.987 62 C HN 0.524 nan 8.230 nan 0.000 0.492 63 T N 0.795 115.450 114.554 0.169 0.000 2.708 63 T HA -0.091 4.259 4.350 0.001 0.000 0.266 63 T C 2.080 176.877 174.700 0.161 0.000 1.037 63 T CA 1.775 63.971 62.100 0.159 0.000 1.146 63 T CB -0.503 68.439 68.868 0.122 0.000 0.865 63 T HN 0.685 nan 8.240 nan 0.000 0.435 64 A N 0.062 122.986 122.820 0.173 0.000 1.930 64 A HA -0.079 4.242 4.320 0.001 0.000 0.217 64 A C 2.048 179.586 177.584 -0.077 0.000 1.175 64 A CA 1.332 53.447 52.037 0.131 0.000 0.627 64 A CB -1.056 18.130 19.000 0.311 0.000 0.815 64 A HN 0.699 nan 8.150 nan 0.000 0.443 65 W N 0.519 121.773 121.300 -0.076 0.000 2.355 65 W HA -0.137 4.523 4.660 0.001 0.000 0.309 65 W C 1.847 178.286 176.519 -0.133 0.000 1.206 65 W CA 1.920 59.178 57.345 -0.146 0.000 1.284 65 W CB -0.246 29.228 29.460 0.022 0.000 1.145 65 W HN 0.251 nan 8.180 nan 0.000 0.502 66 L N 0.525 121.957 121.223 0.349 0.000 2.046 66 L HA -0.269 4.072 4.340 0.001 0.000 0.208 66 L C 2.352 179.328 176.870 0.176 0.000 1.077 66 L CA 1.891 56.911 54.840 0.299 0.000 0.747 66 L CB -1.224 41.072 42.059 0.395 0.000 0.896 66 L HN 0.134 nan 8.230 nan 0.000 0.432 67 N N 0.340 119.111 118.700 0.119 0.000 2.069 67 N HA -0.216 4.525 4.740 0.001 0.000 0.191 67 N C 1.760 177.254 175.510 -0.027 0.000 1.031 67 N CA 1.767 54.903 53.050 0.143 0.000 0.852 67 N CB -0.075 38.475 38.487 0.104 0.000 1.018 67 N HN 0.295 nan 8.380 nan 0.000 0.423 68 A N -0.717 121.883 122.820 -0.367 0.000 1.898 68 A HA -0.138 4.183 4.320 0.001 0.000 0.216 68 A C 2.215 179.537 177.584 -0.437 0.000 1.181 68 A CA 1.409 53.119 52.037 -0.545 0.000 0.620 68 A CB -1.346 16.868 19.000 -1.310 0.000 0.819 68 A HN 0.605 nan 8.150 nan 0.000 0.442 69 Y N -0.599 119.309 120.300 -0.652 0.000 2.165 69 Y HA -0.261 4.290 4.550 0.001 0.000 0.286 69 Y C 1.892 177.620 175.900 -0.287 0.000 1.155 69 Y CA 2.251 59.987 58.100 -0.607 0.000 1.164 69 Y CB -0.361 37.568 38.460 -0.885 0.000 0.978 69 Y HN 0.294 nan 8.280 nan 0.000 0.513 70 F N -1.673 118.154 119.950 -0.205 0.000 2.270 70 F HA -0.101 4.427 4.527 0.001 0.000 0.295 70 F C 2.071 177.606 175.800 -0.441 0.000 1.087 70 F CA 1.266 59.017 58.000 -0.415 0.000 1.365 70 F CB -0.114 38.496 39.000 -0.650 0.000 1.056 70 F HN 0.138 nan 8.300 nan 0.000 0.506 71 H N -1.794 117.373 119.070 0.161 0.000 2.874 71 H HA 0.228 4.785 4.556 0.001 0.000 0.264 71 H C 0.435 175.764 175.328 0.002 0.000 1.007 71 H CA 0.362 56.462 56.048 0.087 0.000 1.207 71 H CB 0.485 30.292 29.762 0.075 0.000 1.487 71 H HN 0.280 nan 8.280 nan 0.000 0.505 72 Q N 1.361 121.162 119.800 0.001 0.000 2.632 72 Q HA 0.144 4.485 4.340 0.001 0.000 0.352 72 Q C -2.085 173.803 176.000 -0.186 0.000 0.821 72 Q CA -1.552 54.218 55.803 -0.053 0.000 1.060 72 Q CB 1.234 29.970 28.738 -0.004 0.000 1.429 72 Q HN 0.072 nan 8.270 nan 0.000 0.391 73 P HA -0.209 nan 4.420 nan 0.000 0.217 73 P C 0.557 177.504 177.300 -0.589 0.000 1.148 73 P CA 1.136 63.902 63.100 -0.556 0.000 0.828 73 P CB 0.425 31.743 31.700 -0.636 0.000 0.783 74 E N -0.100 119.883 120.200 -0.361 0.000 2.268 74 E HA -0.054 4.297 4.350 0.001 0.000 0.195 74 E C 1.744 178.230 176.600 -0.190 0.000 0.995 74 E CA 1.043 57.277 56.400 -0.278 0.000 0.836 74 E CB -0.412 29.189 29.700 -0.166 0.000 0.763 74 E HN 0.315 nan 8.360 nan 0.000 0.491 75 A N 0.323 123.067 122.820 -0.127 0.000 2.430 75 A HA 0.132 4.453 4.320 0.001 0.000 0.243 75 A C 1.780 179.423 177.584 0.098 0.000 1.254 75 A CA -0.317 51.725 52.037 0.009 0.000 0.914 75 A CB -0.108 18.968 19.000 0.126 0.000 0.998 75 A HN 0.105 nan 8.150 nan 0.000 0.515 76 I N 0.504 121.010 120.570 -0.107 0.000 2.248 76 I HA -0.228 3.943 4.170 0.001 0.000 0.248 76 I C 1.825 177.991 176.117 0.083 0.000 1.107 76 I CA 1.779 62.997 61.300 -0.138 0.000 1.373 76 I CB 0.003 37.791 38.000 -0.354 0.000 1.055 76 I HN 0.329 nan 8.210 nan 0.000 0.418 77 E N 0.324 120.559 120.200 0.059 0.000 2.333 77 E HA -0.213 4.137 4.350 0.001 0.000 0.198 77 E C 2.006 178.668 176.600 0.104 0.000 1.007 77 E CA 0.822 57.286 56.400 0.107 0.000 0.845 77 E CB -0.224 29.508 29.700 0.052 0.000 0.766 77 E HN 0.670 nan 8.360 nan 0.000 0.507 78 E N -0.332 119.909 120.200 0.068 0.000 2.208 78 E HA -0.057 4.294 4.350 0.001 0.000 0.193 78 E C -0.114 176.387 176.600 -0.165 0.000 0.988 78 E CA 0.154 56.494 56.400 -0.099 0.000 0.828 78 E CB 0.017 29.557 29.700 -0.267 0.000 0.763 78 E HN 0.104 nan 8.360 nan 0.000 0.478 79 F N 2.458 122.445 119.950 0.063 0.000 2.445 79 F HA 0.153 4.681 4.527 0.001 0.000 0.359 79 F C -1.691 174.256 175.800 0.246 0.000 1.101 79 F CA -2.839 55.251 58.000 0.149 0.000 1.177 79 F CB 0.157 39.246 39.000 0.148 0.000 1.110 79 F HN -0.109 nan 8.300 nan 0.000 0.522 80 P HA 0.033 nan 4.420 nan 0.000 0.268 80 P C -0.525 176.897 177.300 0.203 0.000 1.204 80 P CA -0.046 63.164 63.100 0.183 0.000 0.768 80 P CB 1.030 32.787 31.700 0.095 0.000 0.842 81 V N 6.266 126.228 119.914 0.080 0.000 2.488 81 V HA 0.163 4.284 4.120 0.001 0.000 0.277 81 V C -1.226 174.813 176.094 -0.092 0.000 1.046 81 V CA -1.234 61.012 62.300 -0.089 0.000 0.986 81 V CB 0.405 32.140 31.823 -0.147 0.000 0.989 81 V HN 0.649 nan 8.190 nan 0.000 0.475 82 P HA 0.267 nan 4.420 nan 0.000 0.272 82 P C -0.424 176.805 177.300 -0.118 0.000 1.230 82 P CA -0.296 62.757 63.100 -0.078 0.000 0.788 82 P CB 0.863 32.532 31.700 -0.053 0.000 0.949 83 A N 2.326 125.096 122.820 -0.085 0.000 2.445 83 A HA 0.393 4.714 4.320 0.001 0.000 0.242 83 A C 0.209 177.730 177.584 -0.104 0.000 1.075 83 A CA -0.328 51.651 52.037 -0.098 0.000 0.777 83 A CB -0.399 18.566 19.000 -0.058 0.000 1.013 83 A HN 0.522 nan 8.150 nan 0.000 0.493 84 L N 1.740 122.872 121.223 -0.152 0.000 2.329 84 L HA 0.392 4.732 4.340 0.001 0.000 0.279 84 L C 0.745 177.630 176.870 0.025 0.000 1.014 84 L CA -0.283 54.442 54.840 -0.192 0.000 0.814 84 L CB 1.470 43.117 42.059 -0.687 0.000 1.257 84 L HN 0.980 nan 8.230 nan 0.000 0.424 85 H N 1.951 120.957 119.070 -0.107 0.000 2.885 85 H HA 0.094 4.652 4.556 0.003 0.000 0.254 85 H C -0.119 174.984 175.328 -0.376 0.000 1.185 85 H CA -0.431 55.531 56.048 -0.144 0.000 1.029 85 H CB 0.690 30.384 29.762 -0.113 0.000 1.743 85 H HN 0.607 nan 8.280 nan 0.000 0.632 86 H N 3.116 122.002 119.070 -0.306 0.000 2.815 86 H HA 0.029 4.586 4.556 0.001 0.000 0.350 86 H C -1.548 173.675 175.328 -0.176 0.000 1.080 86 H CA -1.149 54.730 56.048 -0.281 0.000 1.433 86 H CB 1.712 31.501 29.762 0.045 0.000 1.432 86 H HN 0.210 nan 8.280 nan 0.000 0.592 87 P HA -0.213 nan 4.420 nan 0.000 0.218 87 P C 1.587 178.847 177.300 -0.068 0.000 1.146 87 P CA 0.905 63.881 63.100 -0.207 0.000 0.820 87 P CB 0.133 31.678 31.700 -0.258 0.000 0.778 88 V N -1.435 118.531 119.914 0.086 0.000 2.720 88 V HA -0.164 3.957 4.120 0.001 0.000 0.256 88 V C 1.896 177.675 176.094 -0.525 0.000 1.082 88 V CA 1.559 63.681 62.300 -0.297 0.000 1.101 88 V CB -1.181 30.301 31.823 -0.569 0.000 0.693 88 V HN -0.074 nan 8.190 nan 0.000 0.479 89 F N -0.840 119.071 119.950 -0.067 0.000 2.746 89 F HA 0.148 4.676 4.527 0.001 0.000 0.297 89 F C 2.302 178.078 175.800 -0.039 0.000 1.113 89 F CA 0.296 58.237 58.000 -0.098 0.000 1.367 89 F CB -0.009 39.051 39.000 0.100 0.000 1.111 89 F HN 0.126 nan 8.300 nan 0.000 0.590 90 Q N 0.103 119.938 119.800 0.058 0.000 2.187 90 Q HA -0.020 4.321 4.340 0.001 0.000 0.199 90 Q C 0.238 176.245 176.000 0.011 0.000 0.957 90 Q CA 0.881 56.706 55.803 0.037 0.000 0.857 90 Q CB 0.161 28.866 28.738 -0.055 0.000 0.929 90 Q HN 0.437 nan 8.270 nan 0.000 0.453 91 Q N 0.135 119.902 119.800 -0.056 0.000 2.377 91 Q HA 0.277 4.617 4.340 0.001 0.000 0.271 91 Q C -1.207 174.719 176.000 -0.123 0.000 1.077 91 Q CA -0.697 55.068 55.803 -0.063 0.000 0.820 91 Q CB 1.952 30.655 28.738 -0.060 0.000 1.347 91 Q HN -0.093 nan 8.270 nan 0.000 0.444 92 E N 1.323 121.470 120.200 -0.088 0.000 2.413 92 E HA 0.249 4.600 4.350 0.001 0.000 0.263 92 E C -1.172 175.364 176.600 -0.108 0.000 1.015 92 E CA 0.418 56.751 56.400 -0.112 0.000 0.916 92 E CB 0.573 30.250 29.700 -0.039 0.000 0.947 92 E HN 0.618 nan 8.360 nan 0.000 0.440 93 S N 2.849 118.471 115.700 -0.130 0.000 2.622 93 S HA 0.136 4.606 4.470 0.001 0.000 0.275 93 S C 0.107 174.678 174.600 -0.049 0.000 1.112 93 S CA -0.572 57.585 58.200 -0.072 0.000 0.837 93 S CB -0.339 62.797 63.200 -0.106 0.000 1.082 93 S HN 0.514 nan 8.310 nan 0.000 0.456 94 F N 1.778 121.665 119.950 -0.105 0.000 2.171 94 F HA -0.046 4.482 4.527 0.002 0.000 0.300 94 F C 2.419 178.153 175.800 -0.110 0.000 1.090 94 F CA 2.356 60.305 58.000 -0.085 0.000 1.293 94 F CB -0.395 38.571 39.000 -0.056 0.000 1.013 94 F HN 0.769 nan 8.300 nan 0.000 0.486 95 T N 0.343 114.812 114.554 -0.142 0.000 2.684 95 T HA -0.250 4.100 4.350 0.001 0.000 0.267 95 T C 2.053 176.529 174.700 -0.373 0.000 1.036 95 T CA 1.668 63.618 62.100 -0.251 0.000 1.148 95 T CB -0.346 68.411 68.868 -0.184 0.000 0.863 95 T HN 0.274 nan 8.240 nan 0.000 0.436 96 R N 0.454 120.700 120.500 -0.423 0.000 2.092 96 R HA -0.060 4.281 4.340 0.001 0.000 0.231 96 R C 2.606 178.569 176.300 -0.563 0.000 1.119 96 R CA 1.012 56.741 56.100 -0.618 0.000 0.970 96 R CB -0.130 29.721 30.300 -0.749 0.000 0.864 96 R HN 0.272 nan 8.270 nan 0.000 0.440 97 Q N 0.260 119.818 119.800 -0.404 0.000 2.084 97 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 97 Q C 2.104 177.968 176.000 -0.226 0.000 0.978 97 Q CA 1.684 57.344 55.803 -0.238 0.000 0.844 97 Q CB -0.088 28.528 28.738 -0.204 0.000 0.898 97 Q HN 0.254 nan 8.270 nan 0.000 0.426 98 V N 0.951 120.612 119.914 -0.423 0.000 2.261 98 V HA -0.277 3.843 4.120 0.001 0.000 0.246 98 V C 2.456 178.472 176.094 -0.131 0.000 1.047 98 V CA 1.348 63.441 62.300 -0.344 0.000 1.015 98 V CB -0.621 30.925 31.823 -0.461 0.000 0.642 98 V HN 0.237 nan 8.190 nan 0.000 0.446 99 L N -1.312 119.840 121.223 -0.118 0.000 2.012 99 L HA -0.167 4.174 4.340 0.001 0.000 0.210 99 L C 2.231 179.238 176.870 0.228 0.000 1.073 99 L CA 1.914 56.779 54.840 0.041 0.000 0.748 99 L CB -1.221 40.864 42.059 0.044 0.000 0.891 99 L HN 0.410 nan 8.230 nan 0.000 0.431 100 W N -0.063 121.264 121.300 0.046 0.000 2.363 100 W HA -0.154 4.507 4.660 0.001 0.000 0.296 100 W C 2.692 179.203 176.519 -0.013 0.000 1.212 100 W CA 0.833 58.194 57.345 0.028 0.000 1.260 100 W CB -0.857 28.624 29.460 0.035 0.000 1.131 100 W HN 0.090 nan 8.180 nan 0.000 0.530 101 K N 0.232 120.750 120.400 0.197 0.000 2.026 101 K HA -0.157 4.164 4.320 0.001 0.000 0.208 101 K C 2.024 178.658 176.600 0.057 0.000 1.048 101 K CA 1.123 57.465 56.287 0.093 0.000 0.929 101 K CB -1.115 31.408 32.500 0.037 0.000 0.713 101 K HN -0.015 nan 8.250 nan 0.000 0.439 102 L N 0.594 121.843 121.223 0.043 0.000 2.012 102 L HA -0.125 4.216 4.340 0.001 0.000 0.210 102 L C 1.996 178.884 176.870 0.031 0.000 1.073 102 L CA 1.599 56.449 54.840 0.018 0.000 0.748 102 L CB -0.879 41.181 42.059 0.001 0.000 0.891 102 L HN 0.289 nan 8.230 nan 0.000 0.431 103 L N -0.319 120.940 121.223 0.060 0.000 2.012 103 L HA -0.236 4.105 4.340 0.001 0.000 0.210 103 L C 2.521 179.405 176.870 0.023 0.000 1.073 103 L CA 2.056 56.918 54.840 0.037 0.000 0.748 103 L CB -0.808 41.275 42.059 0.040 0.000 0.891 103 L HN 0.319 nan 8.230 nan 0.000 0.431 104 K N -1.541 118.873 120.400 0.023 0.000 2.103 104 K HA -0.047 4.274 4.320 0.001 0.000 0.204 104 K C 1.752 178.365 176.600 0.022 0.000 1.052 104 K CA 1.454 57.745 56.287 0.007 0.000 0.945 104 K CB 0.112 32.610 32.500 -0.003 0.000 0.722 104 K HN 0.314 nan 8.250 nan 0.000 0.443 105 V N 0.287 120.217 119.914 0.027 0.000 2.672 105 V HA -0.005 4.116 4.120 0.001 0.000 0.242 105 V C 0.526 176.637 176.094 0.028 0.000 1.059 105 V CA 0.381 62.696 62.300 0.025 0.000 1.081 105 V CB 0.888 32.722 31.823 0.020 0.000 0.752 105 V HN -0.076 nan 8.190 nan 0.000 0.472 106 V N 2.867 122.794 119.914 0.021 0.000 2.356 106 V HA 0.233 4.354 4.120 0.001 0.000 0.258 106 V C 0.245 176.369 176.094 0.050 0.000 1.065 106 V CA -0.484 61.825 62.300 0.015 0.000 0.935 106 V CB -0.172 31.634 31.823 -0.029 0.000 1.061 106 V HN 0.400 nan 8.190 nan 0.000 0.484 107 K N 3.095 123.543 120.400 0.079 0.000 2.127 107 K HA 0.461 4.781 4.320 0.001 0.000 0.240 107 K C -0.057 176.655 176.600 0.187 0.000 1.024 107 K CA -0.800 55.576 56.287 0.149 0.000 0.918 107 K CB 0.985 33.570 32.500 0.140 0.000 1.108 107 K HN 0.451 nan 8.250 nan 0.000 0.485 108 F N 0.967 120.985 119.950 0.113 0.000 2.612 108 F HA 0.003 4.531 4.527 0.001 0.000 0.389 108 F C 1.293 177.123 175.800 0.050 0.000 1.055 108 F CA 1.984 60.054 58.000 0.115 0.000 1.232 108 F CB -0.042 39.001 39.000 0.072 0.000 1.044 108 F HN 0.843 nan 8.300 nan 0.000 0.560 109 G N 3.453 112.134 108.800 -0.199 0.000 2.199 109 G HA2 -0.258 3.703 3.960 0.001 0.000 0.254 109 G HA3 -0.258 3.703 3.960 0.001 0.000 0.254 109 G C 0.052 174.948 174.900 -0.007 0.000 0.982 109 G CA 0.196 45.225 45.100 -0.118 0.000 0.632 109 G HN 0.631 nan 8.290 nan 0.000 0.529 110 E N -0.306 119.916 120.200 0.037 0.000 2.232 110 E HA 0.674 5.025 4.350 0.001 0.000 0.265 110 E C 0.182 176.799 176.600 0.029 0.000 1.001 110 E CA -0.384 56.043 56.400 0.045 0.000 0.870 110 E CB 2.570 32.291 29.700 0.033 0.000 1.175 110 E HN 0.842 nan 8.360 nan 0.000 0.407 111 V N -1.259 118.660 119.914 0.009 0.000 3.159 111 V HA 0.743 4.864 4.120 0.001 0.000 0.308 111 V C -0.786 175.270 176.094 -0.064 0.000 1.190 111 V CA -0.944 61.319 62.300 -0.061 0.000 1.037 111 V CB 1.943 33.712 31.823 -0.089 0.000 1.060 111 V HN 0.741 nan 8.190 nan 0.000 0.437 112 I N 1.678 122.182 120.570 -0.109 0.000 2.752 112 I HA 0.659 4.830 4.170 0.001 0.000 0.295 112 I C 0.131 176.160 176.117 -0.147 0.000 1.219 112 I CA -0.217 61.026 61.300 -0.095 0.000 1.030 112 I CB 2.527 40.479 38.000 -0.081 0.000 1.259 112 I HN 1.148 nan 8.210 nan 0.000 0.423 113 S N 4.503 120.149 115.700 -0.090 0.000 2.617 113 S HA 0.268 4.739 4.470 0.001 0.000 0.269 113 S C 0.756 175.309 174.600 -0.079 0.000 1.292 113 S CA -0.195 57.957 58.200 -0.080 0.000 1.010 113 S CB 0.777 63.992 63.200 0.025 0.000 0.944 113 S HN 0.614 nan 8.310 nan 0.000 0.536 114 Y N 0.992 121.302 120.300 0.017 0.000 2.207 114 Y HA -0.165 4.386 4.550 0.001 0.000 0.287 114 Y C 2.822 178.744 175.900 0.037 0.000 1.156 114 Y CA 1.762 59.879 58.100 0.027 0.000 1.182 114 Y CB -0.688 37.790 38.460 0.030 0.000 0.979 114 Y HN 0.650 nan 8.280 nan 0.000 0.521 115 Q N -0.047 119.867 119.800 0.190 0.000 2.079 115 Q HA -0.189 4.152 4.340 0.001 0.000 0.200 115 Q C 2.180 178.233 176.000 0.087 0.000 0.974 115 Q CA 1.627 57.504 55.803 0.123 0.000 0.840 115 Q CB -0.286 28.508 28.738 0.094 0.000 0.898 115 Q HN 0.543 nan 8.270 nan 0.000 0.430 116 Q N -0.242 119.594 119.800 0.060 0.000 2.124 116 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 116 Q C 1.932 177.956 176.000 0.040 0.000 0.977 116 Q CA 0.953 56.780 55.803 0.039 0.000 0.850 116 Q CB -0.151 28.598 28.738 0.017 0.000 0.901 116 Q HN 0.261 nan 8.270 nan 0.000 0.429 117 L N 0.599 121.841 121.223 0.032 0.000 2.093 117 L HA -0.068 4.273 4.340 0.001 0.000 0.208 117 L C 2.108 179.017 176.870 0.064 0.000 1.085 117 L CA 1.876 56.731 54.840 0.024 0.000 0.755 117 L CB -0.827 41.227 42.059 -0.008 0.000 0.904 117 L HN 0.107 nan 8.230 nan 0.000 0.435 118 A N -0.340 122.551 122.820 0.119 0.000 1.877 118 A HA -0.138 4.183 4.320 0.001 0.000 0.216 118 A C 2.479 180.165 177.584 0.171 0.000 1.186 118 A CA 1.984 54.143 52.037 0.202 0.000 0.620 118 A CB -1.247 17.872 19.000 0.198 0.000 0.822 118 A HN 0.551 nan 8.150 nan 0.000 0.443 119 A N -0.792 122.094 122.820 0.111 0.000 1.908 119 A HA -0.091 4.230 4.320 0.001 0.000 0.218 119 A C 2.100 179.733 177.584 0.081 0.000 1.181 119 A CA 1.821 53.910 52.037 0.086 0.000 0.627 119 A CB -0.644 18.393 19.000 0.061 0.000 0.818 119 A HN 0.469 nan 8.150 nan 0.000 0.445 120 L N -0.468 120.795 121.223 0.066 0.000 2.079 120 L HA -0.110 4.231 4.340 0.001 0.000 0.210 120 L C 2.684 179.590 176.870 0.060 0.000 1.081 120 L CA 1.915 56.786 54.840 0.051 0.000 0.752 120 L CB -0.584 41.494 42.059 0.032 0.000 0.896 120 L HN 0.377 nan 8.230 nan 0.000 0.433 121 A N -1.639 121.223 122.820 0.071 0.000 2.235 121 A HA 0.363 4.684 4.320 0.001 0.000 0.208 121 A C 1.722 179.427 177.584 0.201 0.000 1.172 121 A CA 0.807 52.886 52.037 0.071 0.000 0.786 121 A CB -0.766 18.178 19.000 -0.094 0.000 0.804 121 A HN 0.655 nan 8.150 nan 0.000 0.479 122 G N -1.219 107.680 108.800 0.165 0.000 2.176 122 G HA2 -0.213 3.747 3.960 0.001 0.000 0.232 122 G HA3 -0.213 3.747 3.960 0.001 0.000 0.232 122 G C -0.119 174.857 174.900 0.127 0.000 0.986 122 G CA 0.196 45.382 45.100 0.143 0.000 0.643 122 G HN 0.735 nan 8.290 nan 0.000 0.522 123 N N 0.204 118.997 118.700 0.155 0.000 2.607 123 N HA 0.478 5.219 4.740 0.001 0.000 0.271 123 N C -1.795 173.761 175.510 0.077 0.000 1.142 123 N CA -1.671 51.420 53.050 0.068 0.000 0.810 123 N CB 1.869 40.330 38.487 -0.043 0.000 1.306 123 N HN -0.083 nan 8.380 nan 0.000 0.536 124 P HA -0.055 nan 4.420 nan 0.000 0.223 124 P C 0.229 177.555 177.300 0.043 0.000 1.144 124 P CA 1.253 64.386 63.100 0.055 0.000 0.783 124 P CB 0.346 32.069 31.700 0.039 0.000 0.771 125 K N -1.220 119.191 120.400 0.018 0.000 2.374 125 K HA 0.303 4.624 4.320 0.001 0.000 0.196 125 K C 1.029 177.623 176.600 -0.010 0.000 1.023 125 K CA 0.016 56.303 56.287 0.001 0.000 1.103 125 K CB 0.374 32.863 32.500 -0.019 0.000 0.848 125 K HN -0.018 nan 8.250 nan 0.000 0.528 126 A N 0.926 123.749 122.820 0.005 0.000 2.797 126 A HA 0.392 4.713 4.320 0.001 0.000 0.287 126 A C 1.583 179.232 177.584 0.108 0.000 1.369 126 A CA 0.028 52.062 52.037 -0.005 0.000 0.968 126 A CB -0.317 18.587 19.000 -0.160 0.000 1.069 126 A HN 0.243 nan 8.150 nan 0.000 0.571 127 A N 0.601 123.476 122.820 0.091 0.000 1.933 127 A HA -0.176 4.145 4.320 0.001 0.000 0.218 127 A C 2.151 179.783 177.584 0.080 0.000 1.175 127 A CA 1.690 53.800 52.037 0.122 0.000 0.628 127 A CB -0.378 18.676 19.000 0.091 0.000 0.814 127 A HN 0.615 nan 8.150 nan 0.000 0.444 128 R N -0.433 120.080 120.500 0.021 0.000 2.075 128 R HA -0.060 4.281 4.340 0.001 0.000 0.232 128 R C 2.267 178.590 176.300 0.039 0.000 1.126 128 R CA 1.409 57.502 56.100 -0.011 0.000 0.963 128 R CB -0.409 29.872 30.300 -0.031 0.000 0.858 128 R HN 0.420 nan 8.270 nan 0.000 0.435 129 A N 0.193 123.058 122.820 0.075 0.000 1.972 129 A HA -0.090 4.231 4.320 0.001 0.000 0.219 129 A C 2.223 179.950 177.584 0.238 0.000 1.169 129 A CA 1.472 53.594 52.037 0.142 0.000 0.635 129 A CB -0.444 18.624 19.000 0.113 0.000 0.810 129 A HN 0.235 nan 8.150 nan 0.000 0.446 130 V N -0.147 119.931 119.914 0.273 0.000 2.295 130 V HA -0.181 3.940 4.120 0.001 0.000 0.246 130 V C 2.836 179.045 176.094 0.192 0.000 1.049 130 V CA 1.982 64.416 62.300 0.224 0.000 1.024 130 V CB -1.396 30.573 31.823 0.242 0.000 0.648 130 V HN 0.605 nan 8.190 nan 0.000 0.447 131 G N -0.048 108.868 108.800 0.194 0.000 2.440 131 G HA2 -0.185 3.776 3.960 0.001 0.000 0.218 131 G HA3 -0.185 3.776 3.960 0.001 0.000 0.218 131 G C 1.605 176.558 174.900 0.088 0.000 1.154 131 G CA 0.995 46.189 45.100 0.157 0.000 0.767 131 G HN 0.597 nan 8.290 nan 0.000 0.552 132 G N 0.878 109.712 108.800 0.057 0.000 2.408 132 G HA2 0.107 4.068 3.960 0.001 0.000 0.217 132 G HA3 0.107 4.068 3.960 0.001 0.000 0.217 132 G C 2.008 176.918 174.900 0.017 0.000 1.150 132 G CA 1.363 46.480 45.100 0.028 0.000 0.776 132 G HN 0.627 nan 8.290 nan 0.000 0.542 133 A N 0.719 123.558 122.820 0.031 0.000 1.972 133 A HA 0.028 4.349 4.320 0.001 0.000 0.219 133 A C 2.405 179.965 177.584 -0.040 0.000 1.169 133 A CA 1.745 53.767 52.037 -0.025 0.000 0.635 133 A CB -0.309 18.657 19.000 -0.056 0.000 0.810 133 A HN 0.290 nan 8.150 nan 0.000 0.446 134 M N -0.387 119.220 119.600 0.011 0.000 2.149 134 M HA -0.105 4.376 4.480 0.001 0.000 0.261 134 M C 2.002 178.281 176.300 -0.034 0.000 1.064 134 M CA 1.348 56.655 55.300 0.012 0.000 1.102 134 M CB -1.178 31.475 32.600 0.088 0.000 1.369 134 M HN 0.395 nan 8.290 nan 0.000 0.408 135 R N -0.518 119.960 120.500 -0.035 0.000 2.280 135 R HA 0.002 4.343 4.340 0.001 0.000 0.207 135 R C 1.841 178.090 176.300 -0.085 0.000 1.043 135 R CA 0.974 57.034 56.100 -0.067 0.000 1.006 135 R CB -0.387 29.885 30.300 -0.047 0.000 0.885 135 R HN 0.446 nan 8.270 nan 0.000 0.467 136 G N 0.420 109.163 108.800 -0.095 0.000 3.189 136 G HA2 -0.105 3.856 3.960 0.001 0.000 0.225 136 G HA3 -0.105 3.856 3.960 0.001 0.000 0.225 136 G C 0.041 174.823 174.900 -0.198 0.000 1.159 136 G CA -0.420 44.599 45.100 -0.135 0.000 0.763 136 G HN 0.103 nan 8.290 nan 0.000 0.549 137 N N 1.682 120.292 118.700 -0.150 0.000 2.420 137 N HA 0.195 4.936 4.740 0.001 0.000 0.262 137 N C -0.872 174.555 175.510 -0.138 0.000 1.144 137 N CA -2.008 50.962 53.050 -0.134 0.000 0.952 137 N CB 1.831 40.287 38.487 -0.051 0.000 1.081 137 N HN -0.025 nan 8.380 nan 0.000 0.480 138 P HA -0.004 nan 4.420 nan 0.000 0.235 138 P C -0.169 177.118 177.300 -0.022 0.000 1.177 138 P CA 0.482 63.478 63.100 -0.173 0.000 0.785 138 P CB 0.291 31.699 31.700 -0.487 0.000 0.885 139 V N -2.063 117.864 119.914 0.022 0.000 2.271 139 V HA 0.423 4.544 4.120 0.001 0.000 0.259 139 V C -2.759 173.338 176.094 0.006 0.000 1.030 139 V CA -2.779 59.532 62.300 0.019 0.000 0.957 139 V CB 0.556 32.380 31.823 0.001 0.000 1.186 139 V HN -0.095 nan 8.190 nan 0.000 0.471 140 P HA 0.371 nan 4.420 nan 0.000 0.271 140 P C 1.196 178.532 177.300 0.059 0.000 1.233 140 P CA 0.352 63.496 63.100 0.073 0.000 0.789 140 P CB 1.853 33.606 31.700 0.089 0.000 0.951 141 I N -2.891 117.755 120.570 0.126 0.000 4.624 141 I HA -0.404 3.767 4.170 0.001 0.000 0.049 141 I C 1.835 177.957 176.117 0.009 0.000 0.621 141 I CA 1.471 62.790 61.300 0.032 0.000 0.836 141 I CB -1.710 36.215 38.000 -0.126 0.000 0.765 141 I HN 0.274 nan 8.210 nan 0.000 0.159 142 L N 1.632 122.731 121.223 -0.207 0.000 2.012 142 L HA 0.117 4.458 4.340 0.001 0.000 0.210 142 L C 1.104 177.808 176.870 -0.277 0.000 1.073 142 L CA 2.146 56.609 54.840 -0.627 0.000 0.748 142 L CB -0.102 41.557 42.059 -0.668 0.000 0.891 142 L HN 0.270 nan 8.230 nan 0.000 0.431 143 I N 2.258 122.762 120.570 -0.111 0.000 2.306 143 I HA 0.236 4.407 4.170 0.001 0.000 0.288 143 I C -1.947 174.193 176.117 0.039 0.000 1.036 143 I CA -2.013 59.277 61.300 -0.017 0.000 1.221 143 I CB 0.988 39.015 38.000 0.044 0.000 1.385 143 I HN 0.120 nan 8.210 nan 0.000 0.472 147 R N 1.495 121.686 120.500 -0.514 0.000 2.317 147 R HA 0.309 4.650 4.340 0.001 0.000 0.208 147 R C -0.029 176.112 176.300 -0.264 0.000 0.914 147 R CA 0.304 56.175 56.100 -0.380 0.000 1.060 147 R CB 1.108 31.180 30.300 -0.380 0.000 1.015 147 R HN -0.057 nan 8.270 nan 0.000 0.498 148 V N 2.757 122.514 119.914 -0.262 0.000 2.348 148 V HA 0.202 4.323 4.120 0.001 0.000 0.270 148 V C 0.369 176.161 176.094 -0.504 0.000 1.037 148 V CA -0.518 61.545 62.300 -0.395 0.000 0.872 148 V CB 0.946 32.523 31.823 -0.410 0.000 1.002 148 V HN -0.026 nan 8.190 nan 0.000 0.464 149 V N 2.257 121.897 119.914 -0.457 0.000 3.145 149 V HA 0.664 4.785 4.120 0.001 0.000 0.311 149 V C 0.042 176.087 176.094 -0.082 0.000 1.238 149 V CA -1.015 61.139 62.300 -0.245 0.000 1.066 149 V CB 1.744 33.480 31.823 -0.146 0.000 1.144 149 V HN 0.685 nan 8.190 nan 0.000 0.465 150 C N 1.618 120.999 119.300 0.135 0.000 2.601 150 C HA 0.430 4.891 4.460 0.001 0.000 0.409 150 C C 2.304 177.354 174.990 0.100 0.000 1.293 150 C CA 0.441 59.583 59.018 0.207 0.000 2.101 150 C CB 0.527 28.363 27.740 0.160 0.000 2.639 150 C HN 1.139 nan 8.230 nan 0.000 0.592 151 S N 1.339 117.104 115.700 0.110 0.000 2.474 151 S HA -0.137 4.334 4.470 0.001 0.000 0.235 151 S C 1.598 176.225 174.600 0.045 0.000 0.997 151 S CA 1.258 59.496 58.200 0.064 0.000 0.949 151 S CB -0.497 62.742 63.200 0.066 0.000 0.766 151 S HN 0.953 nan 8.310 nan 0.000 0.517 152 S N 0.482 116.212 115.700 0.049 0.000 2.522 152 S HA 0.406 4.877 4.470 0.001 0.000 0.227 152 S C 1.696 176.312 174.600 0.027 0.000 0.986 152 S CA 0.608 58.828 58.200 0.034 0.000 0.929 152 S CB -0.546 62.675 63.200 0.034 0.000 0.769 152 S HN 1.354 nan 8.310 nan 0.000 0.529 153 G N 0.587 109.403 108.800 0.025 0.000 2.213 153 G HA2 -0.063 3.898 3.960 0.001 0.000 0.226 153 G HA3 -0.063 3.898 3.960 0.001 0.000 0.226 153 G C 0.277 175.181 174.900 0.007 0.000 0.992 153 G CA -0.122 44.985 45.100 0.012 0.000 0.632 153 G HN 1.225 nan 8.290 nan 0.000 0.511 154 A N 0.167 123.001 122.820 0.022 0.000 2.386 154 A HA 0.707 5.028 4.320 0.001 0.000 0.248 154 A C 1.731 179.328 177.584 0.022 0.000 1.082 154 A CA 0.622 52.674 52.037 0.024 0.000 0.789 154 A CB 0.818 19.841 19.000 0.039 0.000 1.025 154 A HN 0.961 nan 8.150 nan 0.000 0.490 155 V N 1.820 121.741 119.914 0.011 0.000 2.343 155 V HA 0.159 4.280 4.120 0.001 0.000 0.247 155 V C 1.568 177.697 176.094 0.059 0.000 1.051 155 V CA 1.820 64.118 62.300 -0.004 0.000 1.036 155 V CB -2.058 29.757 31.823 -0.012 0.000 0.654 155 V HN 2.062 nan 8.190 nan 0.000 0.451 156 G N 0.050 108.911 108.800 0.102 0.000 2.730 156 G HA2 -0.236 3.725 3.960 0.001 0.000 0.686 156 G HA3 -0.236 3.725 3.960 0.001 0.000 0.686 156 G C -0.321 174.687 174.900 0.180 0.000 1.343 156 G CA -0.051 45.157 45.100 0.179 0.000 0.826 156 G HN 0.539 nan 8.290 nan 0.000 0.582 157 N N -0.887 117.925 118.700 0.187 0.000 2.381 157 N HA 0.383 5.124 4.740 0.001 0.000 0.241 157 N C -0.871 174.815 175.510 0.293 0.000 1.279 157 N CA 0.125 53.283 53.050 0.181 0.000 0.896 157 N CB 0.394 38.947 38.487 0.109 0.000 1.118 157 N HN 0.690 nan 8.380 nan 0.000 0.438 158 Y N 0.673 121.022 120.300 0.083 0.000 2.441 158 Y HA 0.119 4.670 4.550 0.001 0.000 0.334 158 Y C 0.965 176.902 175.900 0.061 0.000 1.061 158 Y CA -0.773 57.377 58.100 0.083 0.000 1.032 158 Y CB 1.267 39.779 38.460 0.086 0.000 1.266 158 Y HN 0.637 nan 8.280 nan 0.000 0.441 159 S N 1.510 116.969 115.700 -0.403 0.000 2.419 159 S HA -0.102 4.369 4.470 0.001 0.000 0.235 159 S C 1.523 175.933 174.600 -0.316 0.000 1.019 159 S CA 1.377 59.385 58.200 -0.321 0.000 0.982 159 S CB -0.375 62.633 63.200 -0.321 0.000 0.789 159 S HN 0.966 nan 8.310 nan 0.000 0.490 160 G N 0.285 108.751 108.800 -0.556 0.000 3.337 160 G HA2 0.523 4.483 3.960 0.001 0.000 0.246 160 G HA3 0.523 4.483 3.960 0.001 0.000 0.246 160 G C 0.587 175.592 174.900 0.175 0.000 1.131 160 G CA -0.097 44.926 45.100 -0.128 0.000 0.773 160 G HN 1.253 nan 8.290 nan 0.000 0.544 161 G N -0.674 108.261 108.800 0.226 0.000 2.788 161 G HA2 -0.165 3.796 3.960 0.001 0.000 0.686 161 G HA3 -0.165 3.796 3.960 0.001 0.000 0.686 161 G C 0.519 175.593 174.900 0.290 0.000 1.147 161 G CA -0.294 44.940 45.100 0.223 0.000 0.755 161 G HN 0.240 nan 8.290 nan 0.000 0.634 162 L N 1.393 122.726 121.223 0.183 0.000 2.042 162 L HA -0.131 4.210 4.340 0.001 0.000 0.210 162 L C 3.260 180.188 176.870 0.096 0.000 1.076 162 L CA 2.813 57.732 54.840 0.131 0.000 0.749 162 L CB -0.580 41.536 42.059 0.095 0.000 0.893 162 L HN 1.056 nan 8.230 nan 0.000 0.432 163 A N -0.902 121.981 122.820 0.105 0.000 1.940 163 A HA -0.175 4.146 4.320 0.001 0.000 0.219 163 A C 2.202 179.867 177.584 0.135 0.000 1.176 163 A CA 1.868 53.970 52.037 0.109 0.000 0.631 163 A CB -0.748 18.310 19.000 0.097 0.000 0.814 163 A HN 0.292 nan 8.150 nan 0.000 0.446 164 V N 0.001 119.993 119.914 0.132 0.000 2.358 164 V HA -0.241 3.880 4.120 0.001 0.000 0.246 164 V C 2.513 178.607 176.094 0.001 0.000 1.047 164 V CA 2.307 64.684 62.300 0.129 0.000 1.035 164 V CB -0.614 31.339 31.823 0.217 0.000 0.658 164 V HN 0.669 nan 8.190 nan 0.000 0.452 165 K N 0.091 120.351 120.400 -0.234 0.000 2.057 165 K HA -0.227 4.094 4.320 0.001 0.000 0.207 165 K C 2.113 178.632 176.600 -0.136 0.000 1.049 165 K CA 1.895 57.884 56.287 -0.498 0.000 0.931 165 K CB -0.105 32.059 32.500 -0.559 0.000 0.714 165 K HN 0.578 nan 8.250 nan 0.000 0.440 166 E N -0.788 119.399 120.200 -0.022 0.000 2.106 166 E HA -0.213 4.138 4.350 0.001 0.000 0.192 166 E C 1.644 178.288 176.600 0.074 0.000 0.984 166 E CA 1.117 57.530 56.400 0.022 0.000 0.806 166 E CB -0.170 29.555 29.700 0.042 0.000 0.750 166 E HN 0.453 nan 8.360 nan 0.000 0.458 167 W N 1.464 122.753 121.300 -0.018 0.000 2.355 167 W HA -0.142 4.519 4.660 0.001 0.000 0.309 167 W C 1.762 178.307 176.519 0.044 0.000 1.206 167 W CA 1.235 58.593 57.345 0.021 0.000 1.284 167 W CB -0.120 29.354 29.460 0.023 0.000 1.145 167 W HN -0.049 nan 8.180 nan 0.000 0.502 168 L N 0.029 121.460 121.223 0.346 0.000 2.046 168 L HA -0.257 4.083 4.340 0.001 0.000 0.208 168 L C 2.483 179.402 176.870 0.082 0.000 1.077 168 L CA 1.271 56.231 54.840 0.200 0.000 0.747 168 L CB -1.064 40.861 42.059 -0.224 0.000 0.896 168 L HN 0.063 nan 8.230 nan 0.000 0.432 169 L N -0.505 120.762 121.223 0.073 0.000 2.046 169 L HA -0.184 4.157 4.340 0.001 0.000 0.208 169 L C 2.878 179.803 176.870 0.092 0.000 1.077 169 L CA 1.146 56.050 54.840 0.108 0.000 0.747 169 L CB -0.724 41.302 42.059 -0.055 0.000 0.896 169 L HN 0.239 nan 8.230 nan 0.000 0.432 170 A N -0.583 122.212 122.820 -0.042 0.000 1.933 170 A HA -0.303 4.018 4.320 0.001 0.000 0.218 170 A C 2.110 179.561 177.584 -0.221 0.000 1.175 170 A CA 1.908 53.871 52.037 -0.123 0.000 0.628 170 A CB -0.868 18.014 19.000 -0.196 0.000 0.814 170 A HN 0.532 nan 8.150 nan 0.000 0.444 171 H N 0.135 118.928 119.070 -0.462 0.000 2.456 171 H HA -0.017 4.540 4.556 0.001 0.000 0.296 171 H C 1.285 176.445 175.328 -0.281 0.000 1.079 171 H CA 1.790 57.539 56.048 -0.498 0.000 1.322 171 H CB -0.034 29.335 29.762 -0.656 0.000 1.388 171 H HN 0.601 nan 8.280 nan 0.000 0.538 172 E N -1.204 118.783 120.200 -0.356 0.000 2.444 172 E HA 0.186 4.537 4.350 0.001 0.000 0.191 172 E C 0.865 177.249 176.600 -0.359 0.000 1.041 172 E CA 0.298 56.364 56.400 -0.558 0.000 0.883 172 E CB 0.643 29.904 29.700 -0.730 0.000 1.024 172 E HN 0.669 nan 8.360 nan 0.000 0.470 173 G N 1.356 109.992 108.800 -0.274 0.000 2.179 173 G HA2 -0.201 3.759 3.960 0.001 0.000 0.220 173 G HA3 -0.201 3.759 3.960 0.001 0.000 0.220 173 G C 0.109 174.835 174.900 -0.291 0.000 0.990 173 G CA -0.437 44.505 45.100 -0.263 0.000 0.646 173 G HN 0.347 nan 8.290 nan 0.000 0.517 174 H N 0.502 119.506 119.070 -0.110 0.000 2.707 174 H HA 0.310 4.867 4.556 0.001 0.000 0.359 174 H C 0.893 176.178 175.328 -0.072 0.000 1.113 174 H CA 0.067 56.068 56.048 -0.080 0.000 1.422 174 H CB 0.555 30.272 29.762 -0.075 0.000 1.443 174 H HN 0.207 nan 8.280 nan 0.000 0.591 175 R N 2.821 123.359 120.500 0.064 0.000 4.164 175 R HA 0.231 4.572 4.340 0.001 0.000 0.195 175 R C -0.183 176.130 176.300 0.022 0.000 1.712 175 R CA -0.014 56.097 56.100 0.020 0.000 1.457 175 R CB -0.347 29.960 30.300 0.012 0.000 1.387 175 R HN 0.278 nan 8.270 nan 0.000 0.785 176 L N 0.000 121.232 121.223 0.015 0.000 2.949 176 L HA 0.000 4.341 4.340 0.001 0.000 0.249 176 L CA 0.000 54.844 54.840 0.006 0.000 0.813 176 L CB 0.000 42.063 42.059 0.007 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502