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 1zvh_1_L DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DXXGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.627 176.600 0.046 0.000 0.988 1 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 1 K CB 0.000 32.434 32.500 -0.109 0.000 1.064 2 V N 5.312 125.242 119.914 0.027 0.000 2.328 2 V HA 0.414 4.535 4.120 0.002 0.000 0.278 2 V C -0.185 175.975 176.094 0.110 0.000 1.021 2 V CA -0.622 61.756 62.300 0.129 0.000 0.838 2 V CB 0.367 32.258 31.823 0.113 0.000 0.999 2 V HN 0.575 nan 8.190 nan 0.000 0.447 3 F N 2.634 122.625 119.950 0.070 0.000 2.496 3 F HA 0.505 5.033 4.527 0.001 0.000 0.344 3 F C 1.352 177.123 175.800 -0.049 0.000 1.155 3 F CA 0.764 58.746 58.000 -0.030 0.000 1.302 3 F CB 0.720 39.632 39.000 -0.147 0.000 1.159 3 F HN 0.540 nan 8.300 nan 0.000 0.595 4 G N 1.770 110.624 108.800 0.090 0.000 2.476 4 G HA2 0.239 4.200 3.960 0.002 0.000 0.286 4 G HA3 0.239 4.200 3.960 0.002 0.000 0.286 4 G C 0.730 175.508 174.900 -0.203 0.000 1.177 4 G CA -0.619 44.499 45.100 0.031 0.000 0.870 4 G HN 0.776 nan 8.290 nan 0.000 0.528 5 R N 0.233 120.610 120.500 -0.204 0.000 2.094 5 R HA -0.150 4.191 4.340 0.002 0.000 0.239 5 R C 2.307 178.495 176.300 -0.186 0.000 1.137 5 R CA 2.280 58.166 56.100 -0.358 0.000 0.943 5 R CB -0.658 29.763 30.300 0.202 0.000 0.850 5 R HN 0.541 nan 8.270 nan 0.000 0.433 6 c N 0.673 119.250 118.600 -0.038 0.000 2.440 6 c HA -0.004 4.566 4.570 0.002 0.000 0.278 6 c C 2.367 176.456 174.090 -0.001 0.000 1.295 6 c CA 0.677 57.004 56.329 -0.003 0.000 1.738 6 c CB -0.741 41.781 42.510 0.020 0.000 1.987 6 c HN 0.568 nan 8.230 nan 0.000 0.492 7 E N 0.817 121.031 120.200 0.024 0.000 2.077 7 E HA -0.180 4.171 4.350 0.002 0.000 0.193 7 E C 1.906 178.602 176.600 0.159 0.000 0.989 7 E CA 0.785 57.254 56.400 0.114 0.000 0.800 7 E CB -0.417 29.369 29.700 0.145 0.000 0.746 7 E HN 0.502 nan 8.360 nan 0.000 0.452 8 L N 0.308 121.542 121.223 0.018 0.000 2.056 8 L HA -0.018 4.323 4.340 0.002 0.000 0.207 8 L C 2.035 178.766 176.870 -0.232 0.000 1.078 8 L CA 1.885 56.518 54.840 -0.345 0.000 0.749 8 L CB -0.796 40.857 42.059 -0.676 0.000 0.901 8 L HN 0.112 nan 8.230 nan 0.000 0.433 9 A N -0.326 122.411 122.820 -0.138 0.000 1.883 9 A HA -0.167 4.153 4.320 0.002 0.000 0.217 9 A C 2.457 180.027 177.584 -0.023 0.000 1.186 9 A CA 2.011 54.020 52.037 -0.046 0.000 0.624 9 A CB -1.229 17.781 19.000 0.017 0.000 0.822 9 A HN 0.570 nan 8.150 nan 0.000 0.444 10 A N -0.337 122.480 122.820 -0.004 0.000 1.902 10 A HA 0.183 4.504 4.320 0.002 0.000 0.217 10 A C 2.499 180.094 177.584 0.019 0.000 1.181 10 A CA 2.071 54.116 52.037 0.014 0.000 0.623 10 A CB -0.965 18.052 19.000 0.029 0.000 0.818 10 A HN 1.057 nan 8.150 nan 0.000 0.443 11 A N -0.522 122.315 122.820 0.030 0.000 1.898 11 A HA -0.090 4.231 4.320 0.002 0.000 0.216 11 A C 2.250 179.902 177.584 0.114 0.000 1.181 11 A CA 1.744 53.835 52.037 0.089 0.000 0.620 11 A CB -0.526 18.504 19.000 0.051 0.000 0.819 11 A HN 0.520 nan 8.150 nan 0.000 0.442 12 M N -0.911 118.652 119.600 -0.062 0.000 2.229 12 M HA -0.130 4.351 4.480 0.002 0.000 0.264 12 M C 2.237 178.490 176.300 -0.078 0.000 1.063 12 M CA 1.889 57.117 55.300 -0.119 0.000 1.114 12 M CB -0.269 32.222 32.600 -0.181 0.000 1.387 12 M HN 0.482 nan 8.290 nan 0.000 0.420 13 K N 0.703 121.080 120.400 -0.039 0.000 2.057 13 K HA -0.175 4.145 4.320 0.002 0.000 0.206 13 K C 2.135 178.707 176.600 -0.046 0.000 1.050 13 K CA 1.293 57.561 56.287 -0.032 0.000 0.935 13 K CB -0.098 32.399 32.500 -0.005 0.000 0.715 13 K HN 0.147 nan 8.250 nan 0.000 0.439 14 R N -0.213 120.259 120.500 -0.047 0.000 2.127 14 R HA -0.151 4.190 4.340 0.002 0.000 0.238 14 R C 0.829 176.986 176.300 -0.239 0.000 1.134 14 R CA 1.767 57.788 56.100 -0.131 0.000 0.975 14 R CB -0.167 30.041 30.300 -0.152 0.000 0.865 14 R HN 0.384 nan 8.270 nan 0.000 0.447 15 H N -1.247 117.739 119.070 -0.141 0.000 2.538 15 H HA 0.231 4.788 4.556 0.002 0.000 0.286 15 H C 0.700 175.894 175.328 -0.222 0.000 1.035 15 H CA 0.622 56.560 56.048 -0.183 0.000 1.169 15 H CB 0.702 30.323 29.762 -0.235 0.000 1.417 15 H HN 0.509 nan 8.280 nan 0.000 0.567 16 G N 0.820 109.562 108.800 -0.096 0.000 2.249 16 G HA2 -0.306 3.655 3.960 0.002 0.000 0.273 16 G HA3 -0.306 3.655 3.960 0.002 0.000 0.273 16 G C 0.884 175.701 174.900 -0.139 0.000 1.036 16 G CA 0.512 45.564 45.100 -0.080 0.000 0.824 16 G HN 0.497 nan 8.290 nan 0.000 0.504 17 L N -0.586 120.469 121.223 -0.281 0.000 2.418 17 L HA 0.135 4.476 4.340 0.002 0.000 0.218 17 L C 1.361 178.113 176.870 -0.197 0.000 1.125 17 L CA 0.280 54.779 54.840 -0.569 0.000 0.835 17 L CB 0.021 41.451 42.059 -1.049 0.000 0.953 17 L HN 0.272 nan 8.230 nan 0.000 0.454 18 D N 1.242 121.629 120.400 -0.021 0.000 2.389 18 D HA -0.061 4.580 4.640 0.002 0.000 0.263 18 D C 0.507 176.907 176.300 0.167 0.000 1.255 18 D CA 0.476 54.548 54.000 0.120 0.000 0.914 18 D CB 0.152 41.001 40.800 0.083 0.000 1.116 18 D HN 0.056 nan 8.370 nan 0.000 0.502 19 N N 2.320 121.180 118.700 0.267 0.000 2.800 19 N HA -0.301 4.440 4.740 0.002 0.000 0.250 19 N C -0.676 174.970 175.510 0.227 0.000 1.078 19 N CA 0.344 53.524 53.050 0.218 0.000 0.804 19 N CB -1.941 36.612 38.487 0.111 0.000 1.135 19 N HN 0.547 nan 8.380 nan 0.000 0.565 20 Y N 1.878 122.303 120.300 0.208 0.000 2.620 20 Y HA 0.052 4.602 4.550 0.001 0.000 0.330 20 Y C 1.411 177.505 175.900 0.323 0.000 1.186 20 Y CA 1.078 59.269 58.100 0.151 0.000 1.467 20 Y CB 0.519 38.946 38.460 -0.055 0.000 1.262 20 Y HN 0.124 nan 8.280 nan 0.000 0.550 21 R N 2.706 122.956 120.500 -0.416 0.000 3.741 21 R HA -0.199 4.142 4.340 0.002 0.000 0.292 21 R C 1.141 177.440 176.300 -0.002 0.000 1.176 21 R CA 1.368 57.372 56.100 -0.159 0.000 0.794 21 R CB -2.629 27.707 30.300 0.059 0.000 1.213 21 R HN 2.023 nan 8.270 nan 0.000 0.494 22 G N -3.027 105.759 108.800 -0.023 0.000 2.159 22 G HA2 -0.372 3.589 3.960 0.002 0.000 0.256 22 G HA3 -0.372 3.589 3.960 0.002 0.000 0.256 22 G C -0.106 174.692 174.900 -0.171 0.000 0.977 22 G CA 0.436 45.470 45.100 -0.110 0.000 0.652 22 G HN 0.688 nan 8.290 nan 0.000 0.531 23 Y N 2.369 122.769 120.300 0.166 0.000 2.404 23 Y HA 0.509 5.060 4.550 0.002 0.000 0.344 23 Y C 1.280 177.359 175.900 0.297 0.000 0.970 23 Y CA -0.251 57.938 58.100 0.147 0.000 1.180 23 Y CB 1.099 39.524 38.460 -0.058 0.000 1.138 23 Y HN 0.391 nan 8.280 nan 0.000 0.510 24 S N 2.748 118.622 115.700 0.291 0.000 2.563 24 S HA -0.069 4.402 4.470 0.002 0.000 0.284 24 S C 1.273 176.106 174.600 0.389 0.000 1.331 24 S CA -0.730 57.637 58.200 0.279 0.000 1.047 24 S CB 0.686 64.002 63.200 0.193 0.000 0.859 24 S HN 0.789 nan 8.310 nan 0.000 0.514 25 L N 3.569 125.002 121.223 0.350 0.000 2.064 25 L HA -0.037 4.304 4.340 0.002 0.000 0.216 25 L C 2.469 179.558 176.870 0.365 0.000 1.077 25 L CA 2.609 57.676 54.840 0.379 0.000 0.766 25 L CB -1.536 40.647 42.059 0.206 0.000 0.890 25 L HN 1.020 nan 8.230 nan 0.000 0.435 26 G N -1.019 107.959 108.800 0.297 0.000 2.485 26 G HA2 -0.329 3.632 3.960 0.002 0.000 0.221 26 G HA3 -0.329 3.632 3.960 0.002 0.000 0.221 26 G C 1.482 176.544 174.900 0.270 0.000 1.115 26 G CA 0.887 46.183 45.100 0.326 0.000 0.751 26 G HN 0.511 nan 8.290 nan 0.000 0.567 27 N N 0.319 119.144 118.700 0.208 0.000 2.120 27 N HA -0.124 4.617 4.740 0.002 0.000 0.188 27 N C 1.971 177.369 175.510 -0.187 0.000 1.024 27 N CA 1.405 54.504 53.050 0.083 0.000 0.852 27 N CB -0.317 38.096 38.487 -0.124 0.000 1.003 27 N HN 0.618 nan 8.380 nan 0.000 0.424 28 W N 1.061 122.313 121.300 -0.081 0.000 2.409 28 W HA 0.013 4.674 4.660 0.002 0.000 0.299 28 W C 2.368 178.754 176.519 -0.221 0.000 1.203 28 W CA -0.044 57.148 57.345 -0.254 0.000 1.298 28 W CB -0.861 28.454 29.460 -0.241 0.000 1.127 28 W HN -0.202 nan 8.180 nan 0.000 0.528 29 V N -0.203 119.772 119.914 0.102 0.000 2.358 29 V HA -0.329 3.792 4.120 0.002 0.000 0.246 29 V C 2.236 178.227 176.094 -0.172 0.000 1.047 29 V CA 1.793 64.113 62.300 0.034 0.000 1.035 29 V CB -1.235 30.677 31.823 0.148 0.000 0.658 29 V HN 0.436 nan 8.190 nan 0.000 0.452 30 c N 0.432 118.798 118.600 -0.390 0.000 2.432 30 c HA -0.123 4.448 4.570 0.002 0.000 0.277 30 c C 3.112 176.974 174.090 -0.381 0.000 1.249 30 c CA 0.922 56.721 56.329 -0.883 0.000 1.725 30 c CB -1.235 40.956 42.510 -0.532 0.000 2.028 30 c HN 0.587 nan 8.230 nan 0.000 0.477 31 A N 0.501 123.218 122.820 -0.171 0.000 1.883 31 A HA 0.011 4.332 4.320 0.002 0.000 0.217 31 A C 2.501 179.948 177.584 -0.228 0.000 1.186 31 A CA 2.547 54.481 52.037 -0.172 0.000 0.624 31 A CB -1.293 17.410 19.000 -0.495 0.000 0.822 31 A HN 0.910 nan 8.150 nan 0.000 0.444 32 A N -0.323 122.364 122.820 -0.221 0.000 1.933 32 A HA -0.163 4.158 4.320 0.002 0.000 0.218 32 A C 2.058 179.493 177.584 -0.248 0.000 1.175 32 A CA 2.431 54.398 52.037 -0.117 0.000 0.628 32 A CB -0.417 18.606 19.000 0.039 0.000 0.814 32 A HN 0.490 nan 8.150 nan 0.000 0.444 33 K N -0.539 119.528 120.400 -0.555 0.000 2.032 33 K HA -0.107 4.214 4.320 0.002 0.000 0.209 33 K C 1.284 177.296 176.600 -0.980 0.000 1.048 33 K CA 1.915 57.419 56.287 -1.305 0.000 0.927 33 K CB -0.621 30.791 32.500 -1.813 0.000 0.712 33 K HN 0.387 nan 8.250 nan 0.000 0.441 34 F N 0.939 120.657 119.950 -0.388 0.000 2.512 34 F HA 0.118 4.646 4.527 0.001 0.000 0.296 34 F C 2.123 177.849 175.800 -0.123 0.000 1.110 34 F CA 0.527 58.394 58.000 -0.221 0.000 1.446 34 F CB -0.005 38.891 39.000 -0.174 0.000 1.092 34 F HN 0.057 nan 8.300 nan 0.000 0.554 35 E N -0.120 120.090 120.200 0.016 0.000 2.051 35 E HA -0.078 4.273 4.350 0.002 0.000 0.189 35 E C 1.980 178.592 176.600 0.020 0.000 0.979 35 E CA 1.704 58.146 56.400 0.070 0.000 0.803 35 E CB -0.336 29.428 29.700 0.106 0.000 0.761 35 E HN 0.380 nan 8.360 nan 0.000 0.451 36 S N -0.781 114.889 115.700 -0.049 0.000 2.787 36 S HA 0.112 4.582 4.470 0.002 0.000 0.255 36 S C 0.401 174.942 174.600 -0.098 0.000 1.051 36 S CA 0.162 58.344 58.200 -0.030 0.000 1.124 36 S CB 0.215 63.434 63.200 0.032 0.000 1.104 36 S HN 0.085 nan 8.310 nan 0.000 0.623 37 N N 1.226 119.756 118.700 -0.283 0.000 2.735 37 N HA -0.225 4.516 4.740 0.002 0.000 0.248 37 N C -0.384 174.954 175.510 -0.287 0.000 1.083 37 N CA 0.907 53.687 53.050 -0.452 0.000 0.703 37 N CB -2.349 35.999 38.487 -0.232 0.000 1.005 37 N HN 0.563 nan 8.380 nan 0.000 0.550 38 F N -4.101 115.812 119.950 -0.063 0.000 2.914 38 F HA -0.283 4.246 4.527 0.003 0.000 0.304 38 F C 0.864 176.722 175.800 0.097 0.000 0.712 38 F CA 0.740 58.745 58.000 0.007 0.000 1.211 38 F CB -2.214 36.825 39.000 0.064 0.000 1.515 38 F HN 0.443 nan 8.300 nan 0.000 0.350 39 N N 1.313 120.135 118.700 0.204 0.000 2.406 39 N HA 0.239 4.980 4.740 0.002 0.000 0.251 39 N C 1.220 176.830 175.510 0.166 0.000 1.069 39 N CA 0.761 53.913 53.050 0.170 0.000 0.947 39 N CB 1.027 39.572 38.487 0.098 0.000 1.111 39 N HN 0.255 nan 8.380 nan 0.000 0.497 40 T N 0.633 115.310 114.554 0.205 0.000 2.977 40 T HA -0.106 4.245 4.350 0.002 0.000 0.271 40 T C 0.863 175.644 174.700 0.135 0.000 1.105 40 T CA 1.040 63.248 62.100 0.179 0.000 1.116 40 T CB -0.001 68.997 68.868 0.216 0.000 0.878 40 T HN 0.415 nan 8.240 nan 0.000 0.509 41 Q N 0.780 120.651 119.800 0.118 0.000 2.319 41 Q HA 0.496 4.837 4.340 0.002 0.000 0.202 41 Q C 0.853 176.915 176.000 0.104 0.000 0.896 41 Q CA 0.077 55.944 55.803 0.106 0.000 0.942 41 Q CB 0.055 28.842 28.738 0.082 0.000 1.083 41 Q HN 0.733 nan 8.270 nan 0.000 0.510 42 A N 2.023 124.902 122.820 0.097 0.000 2.546 42 A HA 0.309 4.630 4.320 0.002 0.000 0.243 42 A C 0.433 178.059 177.584 0.069 0.000 1.063 42 A CA 0.484 52.564 52.037 0.072 0.000 0.757 42 A CB -0.032 19.005 19.000 0.062 0.000 0.991 42 A HN 0.245 nan 8.150 nan 0.000 0.503 43 T N 0.400 114.968 114.554 0.022 0.000 2.952 43 T HA 0.572 4.923 4.350 0.002 0.000 0.305 43 T C -1.015 173.634 174.700 -0.084 0.000 1.064 43 T CA -0.897 61.166 62.100 -0.063 0.000 1.008 43 T CB 1.468 70.312 68.868 -0.041 0.000 1.078 43 T HN 0.741 nan 8.240 nan 0.000 0.459 44 N N 2.422 121.034 118.700 -0.145 0.000 2.410 44 N HA 0.275 5.016 4.740 0.002 0.000 0.287 44 N C -0.940 174.490 175.510 -0.132 0.000 1.044 44 N CA -0.649 52.345 53.050 -0.093 0.000 0.881 44 N CB 1.885 40.346 38.487 -0.043 0.000 1.405 44 N HN 0.584 nan 8.380 nan 0.000 0.490 45 R N 2.340 122.784 120.500 -0.093 0.000 2.349 45 R HA 0.364 4.705 4.340 0.002 0.000 0.299 45 R C -0.344 175.930 176.300 -0.043 0.000 1.027 45 R CA -0.601 55.450 56.100 -0.082 0.000 0.958 45 R CB 0.914 31.182 30.300 -0.053 0.000 1.047 45 R HN 0.568 nan 8.270 nan 0.000 0.468 46 N N 0.343 119.023 118.700 -0.033 0.000 2.430 46 N HA 0.073 4.814 4.740 0.002 0.000 0.298 46 N C 1.046 176.551 175.510 -0.007 0.000 1.130 46 N CA -0.213 52.831 53.050 -0.010 0.000 0.894 46 N CB 1.814 40.304 38.487 0.005 0.000 1.209 46 N HN 0.558 nan 8.380 nan 0.000 0.503 47 T N -2.596 111.957 114.554 -0.001 0.000 2.929 47 T HA -0.191 4.160 4.350 0.002 0.000 0.271 47 T C 0.948 175.645 174.700 -0.004 0.000 1.085 47 T CA 1.163 63.262 62.100 -0.002 0.000 1.125 47 T CB -0.223 68.647 68.868 0.002 0.000 0.874 47 T HN 0.612 nan 8.240 nan 0.000 0.494 48 D N 1.243 121.642 120.400 -0.002 0.000 2.363 48 D HA 0.145 4.785 4.640 0.002 0.000 0.226 48 D C 1.696 177.980 176.300 -0.026 0.000 1.020 48 D CA 0.740 54.733 54.000 -0.012 0.000 0.892 48 D CB -0.826 39.972 40.800 -0.004 0.000 0.900 48 D HN 0.648 nan 8.370 nan 0.000 0.531 49 G N 0.145 108.934 108.800 -0.018 0.000 2.195 49 G HA2 -0.294 3.667 3.960 0.002 0.000 0.246 49 G HA3 -0.294 3.667 3.960 0.002 0.000 0.246 49 G C 0.423 175.314 174.900 -0.014 0.000 0.984 49 G CA 0.530 45.618 45.100 -0.019 0.000 0.633 49 G HN 0.840 nan 8.290 nan 0.000 0.525 50 S N -0.540 115.150 115.700 -0.016 0.000 2.669 50 S HA 0.818 5.289 4.470 0.002 0.000 0.270 50 S C -0.116 174.474 174.600 -0.016 0.000 1.225 50 S CA 0.579 58.779 58.200 0.001 0.000 0.991 50 S CB 2.337 65.540 63.200 0.006 0.000 0.987 50 S HN 0.708 nan 8.310 nan 0.000 0.552 51 T N 1.272 115.806 114.554 -0.033 0.000 2.909 51 T HA 0.446 4.797 4.350 0.002 0.000 0.299 51 T C -1.740 172.766 174.700 -0.324 0.000 1.073 51 T CA -0.753 61.190 62.100 -0.262 0.000 0.999 51 T CB 1.443 70.003 68.868 -0.513 0.000 1.098 51 T HN 0.651 nan 8.240 nan 0.000 0.477 52 D N 1.821 122.029 120.400 -0.320 0.000 2.232 52 D HA 0.366 5.007 4.640 0.002 0.000 0.242 52 D C -0.929 175.210 176.300 -0.268 0.000 1.093 52 D CA -0.020 53.902 54.000 -0.131 0.000 0.845 52 D CB 1.217 42.012 40.800 -0.009 0.000 1.124 52 D HN 0.412 nan 8.370 nan 0.000 0.467 53 Y N 0.380 120.747 120.300 0.111 0.000 2.393 53 Y HA 0.490 5.041 4.550 0.003 0.000 0.341 53 Y C 1.167 177.125 175.900 0.096 0.000 0.988 53 Y CA -0.320 57.836 58.100 0.094 0.000 1.078 53 Y CB 2.128 40.640 38.460 0.087 0.000 1.203 53 Y HN 0.650 nan 8.280 nan 0.000 0.453 54 G N 1.872 110.826 108.800 0.258 0.000 2.741 54 G HA2 -0.298 3.663 3.960 0.002 0.000 0.222 54 G HA3 -0.298 3.663 3.960 0.002 0.000 0.222 54 G C 0.613 175.593 174.900 0.132 0.000 1.364 54 G CA -0.094 45.112 45.100 0.176 0.000 0.866 54 G HN 0.877 nan 8.290 nan 0.000 0.555 55 I N -0.311 120.318 120.570 0.099 0.000 2.423 55 I HA -0.009 4.162 4.170 0.002 0.000 0.254 55 I C 1.932 178.078 176.117 0.048 0.000 1.151 55 I CA 1.491 62.831 61.300 0.067 0.000 1.421 55 I CB -0.138 37.869 38.000 0.012 0.000 1.079 55 I HN 0.373 nan 8.210 nan 0.000 0.431 56 L N 0.356 121.633 121.223 0.090 0.000 2.857 56 L HA 0.186 4.527 4.340 0.002 0.000 0.249 56 L C 0.087 177.174 176.870 0.361 0.000 1.172 56 L CA -0.181 54.750 54.840 0.152 0.000 0.980 56 L CB 0.217 42.357 42.059 0.136 0.000 1.299 56 L HN 0.177 nan 8.230 nan 0.000 0.535 57 Q N 1.197 121.140 119.800 0.239 0.000 2.431 57 Q HA -0.189 4.152 4.340 0.002 0.000 0.344 57 Q C -0.173 175.974 176.000 0.244 0.000 1.384 57 Q CA 1.016 56.949 55.803 0.217 0.000 0.984 57 Q CB -1.589 27.260 28.738 0.185 0.000 1.204 57 Q HN 0.506 nan 8.270 nan 0.000 0.392 58 I N 1.163 121.892 120.570 0.265 0.000 2.416 58 I HA 0.056 4.227 4.170 0.002 0.000 0.288 58 I C 1.298 177.621 176.117 0.344 0.000 1.051 58 I CA -0.039 61.409 61.300 0.247 0.000 1.375 58 I CB 0.568 38.696 38.000 0.213 0.000 1.407 58 I HN 0.163 nan 8.210 nan 0.000 0.516 59 N N 4.025 122.974 118.700 0.416 0.000 2.520 59 N HA -0.017 4.724 4.740 0.002 0.000 0.273 59 N C 0.980 176.721 175.510 0.385 0.000 1.155 59 N CA -0.007 53.272 53.050 0.381 0.000 0.967 59 N CB 1.172 39.882 38.487 0.372 0.000 1.092 59 N HN 0.704 nan 8.380 nan 0.000 0.457 60 S N 3.270 119.144 115.700 0.290 0.000 2.561 60 S HA -0.038 4.433 4.470 0.002 0.000 0.225 60 S C 1.668 176.291 174.600 0.038 0.000 0.977 60 S CA 0.153 58.490 58.200 0.227 0.000 0.926 60 S CB 0.101 63.494 63.200 0.321 0.000 0.769 60 S HN 0.686 nan 8.310 nan 0.000 0.533 61 R N -0.171 120.305 120.500 -0.040 0.000 2.062 61 R HA 0.072 4.413 4.340 0.002 0.000 0.226 61 R C 1.637 177.630 176.300 -0.512 0.000 1.125 61 R CA 1.286 57.191 56.100 -0.326 0.000 0.966 61 R CB -0.110 29.884 30.300 -0.511 0.000 0.861 61 R HN 0.537 nan 8.270 nan 0.000 0.433 62 W N -1.020 120.031 121.300 -0.416 0.000 2.699 62 W HA 0.076 4.736 4.660 0.001 0.000 0.265 62 W C 1.297 177.334 176.519 -0.804 0.000 1.210 62 W CA -0.017 56.844 57.345 -0.806 0.000 1.414 62 W CB -0.347 28.277 29.460 -1.394 0.000 1.043 62 W HN 0.150 nan 8.180 nan 0.000 0.599 63 W N 0.168 121.591 121.300 0.204 0.000 2.640 63 W HA 0.076 4.736 4.660 0.001 0.000 0.271 63 W C 0.961 177.526 176.519 0.078 0.000 1.218 63 W CA 0.506 57.925 57.345 0.124 0.000 1.382 63 W CB -0.442 29.079 29.460 0.102 0.000 1.067 63 W HN -0.338 nan 8.180 nan 0.000 0.590 64 c N -0.415 118.341 118.600 0.260 0.000 3.080 64 c HA 0.623 5.194 4.570 0.002 0.000 0.307 64 c C -0.571 173.557 174.090 0.063 0.000 1.311 64 c CA -1.290 55.123 56.329 0.139 0.000 1.533 64 c CB 1.088 43.666 42.510 0.113 0.000 1.970 64 c HN 0.160 nan 8.230 nan 0.000 0.467 65 N N 1.127 119.834 118.700 0.011 0.000 2.425 65 N HA 0.371 5.112 4.740 0.002 0.000 0.268 65 N C 0.040 175.526 175.510 -0.041 0.000 0.991 65 N CA -0.181 52.861 53.050 -0.013 0.000 0.931 65 N CB 1.142 39.618 38.487 -0.019 0.000 1.130 65 N HN 0.879 nan 8.380 nan 0.000 0.493 66 D N 2.063 122.451 120.400 -0.020 0.000 2.398 66 D HA 0.188 4.829 4.640 0.002 0.000 0.210 66 D C 1.078 177.373 176.300 -0.008 0.000 1.094 66 D CA 0.229 54.204 54.000 -0.043 0.000 0.839 66 D CB -0.351 40.463 40.800 0.022 0.000 0.963 66 D HN 0.675 nan 8.370 nan 0.000 0.506 67 G N 1.932 110.727 108.800 -0.009 0.000 2.162 67 G HA2 -0.384 3.577 3.960 0.002 0.000 0.260 67 G HA3 -0.384 3.577 3.960 0.002 0.000 0.260 67 G C 0.929 175.829 174.900 -0.001 0.000 0.976 67 G CA 0.537 45.632 45.100 -0.009 0.000 0.655 67 G HN 0.649 nan 8.290 nan 0.000 0.533 68 R N -1.154 119.353 120.500 0.013 0.000 2.538 68 R HA 0.339 4.680 4.340 0.002 0.000 0.372 68 R C -0.258 176.044 176.300 0.003 0.000 0.950 68 R CA 0.318 56.425 56.100 0.012 0.000 1.168 68 R CB 0.146 30.465 30.300 0.031 0.000 1.542 68 R HN 0.194 nan 8.270 nan 0.000 0.536 69 T N 4.361 118.911 114.554 -0.007 0.000 2.756 69 T HA 0.379 4.730 4.350 0.002 0.000 0.290 69 T C -2.465 172.188 174.700 -0.078 0.000 0.985 69 T CA -1.457 60.622 62.100 -0.035 0.000 0.955 69 T CB 1.894 70.746 68.868 -0.025 0.000 0.930 69 T HN 0.099 nan 8.240 nan 0.000 0.451 70 P HA 0.267 nan 4.420 nan 0.000 0.272 70 P C 0.784 177.978 177.300 -0.177 0.000 1.223 70 P CA 0.045 63.078 63.100 -0.110 0.000 0.784 70 P CB 0.529 32.174 31.700 -0.092 0.000 0.923 71 G N 0.918 109.610 108.800 -0.180 0.000 2.221 71 G HA2 -0.249 3.712 3.960 0.002 0.000 0.265 71 G HA3 -0.249 3.712 3.960 0.002 0.000 0.265 71 G C 0.329 175.032 174.900 -0.327 0.000 1.041 71 G CA 0.338 45.286 45.100 -0.254 0.000 0.807 71 G HN 0.809 nan 8.290 nan 0.000 0.502 72 S N -1.038 114.523 115.700 -0.231 0.000 2.498 72 S HA 0.463 4.934 4.470 0.002 0.000 0.281 72 S C 1.667 176.145 174.600 -0.203 0.000 1.265 72 S CA 0.133 58.204 58.200 -0.216 0.000 1.071 72 S CB 0.617 63.744 63.200 -0.121 0.000 0.894 72 S HN 0.428 nan 8.310 nan 0.000 0.491 73 R N 3.562 123.911 120.500 -0.251 0.000 2.206 73 R HA 0.261 4.602 4.340 0.002 0.000 0.198 73 R C 0.796 177.046 176.300 -0.083 0.000 0.986 73 R CA 0.600 56.597 56.100 -0.172 0.000 1.029 73 R CB -0.540 29.642 30.300 -0.197 0.000 0.966 73 R HN 0.943 nan 8.270 nan 0.000 0.487 74 N N 0.894 119.553 118.700 -0.067 0.000 2.705 74 N HA -0.203 4.538 4.740 0.002 0.000 0.255 74 N C 0.053 175.604 175.510 0.069 0.000 1.008 74 N CA -0.200 52.862 53.050 0.019 0.000 0.742 74 N CB -0.483 38.008 38.487 0.007 0.000 0.906 74 N HN 0.224 nan 8.380 nan 0.000 0.541 75 L N -1.014 120.270 121.223 0.101 0.000 2.275 75 L HA -0.140 4.201 4.340 0.002 0.000 0.215 75 L C 2.048 179.073 176.870 0.260 0.000 1.119 75 L CA 0.854 55.803 54.840 0.181 0.000 0.790 75 L CB -0.164 42.015 42.059 0.201 0.000 0.919 75 L HN 0.562 nan 8.230 nan 0.000 0.443 76 c N -0.557 118.221 118.600 0.296 0.000 2.626 76 c HA 0.044 4.615 4.570 0.002 0.000 0.266 76 c C 1.404 175.570 174.090 0.126 0.000 1.317 76 c CA -0.286 56.172 56.329 0.215 0.000 1.716 76 c CB -1.870 40.772 42.510 0.220 0.000 1.819 76 c HN 0.675 nan 8.230 nan 0.000 0.578 77 N N 1.140 119.905 118.700 0.108 0.000 2.714 77 N HA -0.202 4.539 4.740 0.002 0.000 0.253 77 N C -0.636 174.904 175.510 0.049 0.000 1.024 77 N CA 0.585 53.673 53.050 0.064 0.000 0.726 77 N CB -0.833 37.687 38.487 0.055 0.000 0.908 77 N HN 0.773 nan 8.380 nan 0.000 0.542 78 I N -3.523 117.077 120.570 0.050 0.000 2.913 78 I HA 0.654 4.825 4.170 0.002 0.000 0.302 78 I C -2.885 173.236 176.117 0.006 0.000 1.246 78 I CA -2.180 59.135 61.300 0.026 0.000 1.010 78 I CB 2.466 40.484 38.000 0.030 0.000 1.259 78 I HN -0.220 nan 8.210 nan 0.000 0.434 79 P HA 0.181 nan 4.420 nan 0.000 0.278 79 P C 0.370 177.610 177.300 -0.100 0.000 1.238 79 P CA -0.269 62.798 63.100 -0.055 0.000 0.794 79 P CB 1.562 33.230 31.700 -0.053 0.000 0.955 80 c N 1.312 119.797 118.600 -0.192 0.000 2.419 80 c HA -0.116 4.455 4.570 0.002 0.000 0.281 80 c C 2.912 176.766 174.090 -0.393 0.000 1.336 80 c CA 1.721 57.824 56.329 -0.377 0.000 1.770 80 c CB -1.925 40.070 42.510 -0.858 0.000 1.929 80 c HN 0.696 nan 8.230 nan 0.000 0.509 81 S N 1.864 117.396 115.700 -0.279 0.000 2.419 81 S HA -0.114 4.357 4.470 0.002 0.000 0.235 81 S C 1.899 176.444 174.600 -0.090 0.000 1.019 81 S CA 1.285 59.383 58.200 -0.171 0.000 0.982 81 S CB -0.467 62.671 63.200 -0.104 0.000 0.789 81 S HN 0.662 nan 8.310 nan 0.000 0.490 82 A N 1.735 124.511 122.820 -0.075 0.000 2.015 82 A HA 0.238 4.559 4.320 0.002 0.000 0.219 82 A C 2.112 179.687 177.584 -0.016 0.000 1.163 82 A CA 0.940 52.958 52.037 -0.032 0.000 0.646 82 A CB -0.696 18.292 19.000 -0.021 0.000 0.806 82 A HN 0.570 nan 8.150 nan 0.000 0.448 83 L N -0.728 120.481 121.223 -0.024 0.000 2.552 83 L HA 0.073 4.414 4.340 0.002 0.000 0.227 83 L C 1.225 178.130 176.870 0.058 0.000 1.146 83 L CA 0.236 55.093 54.840 0.028 0.000 0.858 83 L CB -0.164 41.941 42.059 0.076 0.000 0.969 83 L HN 0.337 nan 8.230 nan 0.000 0.451 84 L N -0.633 120.614 121.223 0.039 0.000 2.700 84 L HA 0.147 4.488 4.340 0.002 0.000 0.234 84 L C 1.173 178.078 176.870 0.059 0.000 1.156 84 L CA -0.312 54.571 54.840 0.071 0.000 0.946 84 L CB -0.089 42.014 42.059 0.073 0.000 1.216 84 L HN 0.221 nan 8.230 nan 0.000 0.493 85 S N -0.842 114.885 115.700 0.045 0.000 2.584 85 S HA 0.014 4.485 4.470 0.002 0.000 0.270 85 S C 1.416 176.062 174.600 0.076 0.000 1.346 85 S CA -0.032 58.196 58.200 0.046 0.000 1.018 85 S CB 1.358 64.579 63.200 0.034 0.000 0.899 85 S HN 0.342 nan 8.310 nan 0.000 0.542 86 S N 0.083 115.827 115.700 0.073 0.000 2.436 86 S HA -0.059 4.412 4.470 0.002 0.000 0.228 86 S C 0.538 175.243 174.600 0.176 0.000 1.014 86 S CA 0.370 58.628 58.200 0.096 0.000 0.950 86 S CB -0.833 62.384 63.200 0.030 0.000 0.784 86 S HN 0.918 nan 8.310 nan 0.000 0.504 87 D N 1.814 122.295 120.400 0.134 0.000 2.283 87 D HA 0.162 4.803 4.640 0.002 0.000 0.248 87 D C 1.208 177.557 176.300 0.082 0.000 1.072 87 D CA -0.634 53.465 54.000 0.165 0.000 0.929 87 D CB 1.221 42.094 40.800 0.121 0.000 1.182 87 D HN 0.471 nan 8.370 nan 0.000 0.433 88 I N -2.171 118.378 120.570 -0.035 0.000 3.812 88 I HA -0.026 4.145 4.170 0.002 0.000 0.320 88 I C 1.169 177.059 176.117 -0.378 0.000 1.276 88 I CA -0.407 60.747 61.300 -0.244 0.000 1.164 88 I CB -0.236 37.496 38.000 -0.446 0.000 1.009 88 I HN 0.148 nan 8.210 nan 0.000 0.431 89 T N 2.145 116.528 114.554 -0.286 0.000 2.597 89 T HA -0.280 4.071 4.350 0.002 0.000 0.267 89 T C 2.164 176.778 174.700 -0.144 0.000 1.053 89 T CA 2.392 64.369 62.100 -0.204 0.000 1.165 89 T CB -0.396 68.517 68.868 0.075 0.000 0.863 89 T HN 0.638 nan 8.240 nan 0.000 0.427 90 A N 1.147 123.922 122.820 -0.075 0.000 1.908 90 A HA -0.113 4.208 4.320 0.002 0.000 0.218 90 A C 2.643 180.190 177.584 -0.063 0.000 1.181 90 A CA 2.098 54.106 52.037 -0.048 0.000 0.627 90 A CB -0.905 18.084 19.000 -0.017 0.000 0.818 90 A HN 0.450 nan 8.150 nan 0.000 0.445 91 S N -0.631 115.019 115.700 -0.083 0.000 2.368 91 S HA -0.111 4.360 4.470 0.002 0.000 0.225 91 S C 1.898 176.423 174.600 -0.126 0.000 1.030 91 S CA 1.367 59.528 58.200 -0.064 0.000 0.999 91 S CB -0.388 62.775 63.200 -0.061 0.000 0.844 91 S HN 0.347 nan 8.310 nan 0.000 0.459 92 V N 2.896 122.659 119.914 -0.253 0.000 2.307 92 V HA -0.152 3.969 4.120 0.002 0.000 0.245 92 V C 2.133 178.050 176.094 -0.296 0.000 1.045 92 V CA 1.522 63.612 62.300 -0.351 0.000 1.024 92 V CB -0.754 30.767 31.823 -0.502 0.000 0.651 92 V HN 0.413 nan 8.190 nan 0.000 0.449 93 N N -0.583 117.994 118.700 -0.205 0.000 2.149 93 N HA -0.189 4.552 4.740 0.002 0.000 0.188 93 N C 1.841 177.285 175.510 -0.110 0.000 1.019 93 N CA 1.786 54.744 53.050 -0.153 0.000 0.857 93 N CB -0.818 37.623 38.487 -0.075 0.000 0.997 93 N HN 0.563 nan 8.380 nan 0.000 0.426 94 c N 0.796 119.354 118.600 -0.071 0.000 2.466 94 c HA 0.182 4.753 4.570 0.002 0.000 0.278 94 c C 2.768 176.808 174.090 -0.084 0.000 1.288 94 c CA 0.896 57.202 56.329 -0.038 0.000 1.722 94 c CB -1.200 41.317 42.510 0.011 0.000 2.017 94 c HN 0.467 nan 8.230 nan 0.000 0.488 95 A N 0.395 123.208 122.820 -0.012 0.000 1.940 95 A HA -0.211 4.110 4.320 0.002 0.000 0.219 95 A C 2.199 179.858 177.584 0.125 0.000 1.176 95 A CA 1.917 54.088 52.037 0.224 0.000 0.631 95 A CB -0.614 18.515 19.000 0.216 0.000 0.814 95 A HN 0.766 nan 8.150 nan 0.000 0.446 96 K N -0.565 119.739 120.400 -0.161 0.000 2.097 96 K HA -0.196 4.125 4.320 0.002 0.000 0.206 96 K C 2.174 178.824 176.600 0.082 0.000 1.049 96 K CA 1.665 57.815 56.287 -0.229 0.000 0.933 96 K CB -0.095 32.029 32.500 -0.626 0.000 0.717 96 K HN 0.404 nan 8.250 nan 0.000 0.442 97 K N 1.768 122.169 120.400 0.002 0.000 2.025 97 K HA -0.054 4.267 4.320 0.002 0.000 0.207 97 K C 1.717 178.284 176.600 -0.055 0.000 1.049 97 K CA 1.225 57.535 56.287 0.039 0.000 0.933 97 K CB -0.275 32.260 32.500 0.059 0.000 0.714 97 K HN 0.055 nan 8.250 nan 0.000 0.438 98 I N 0.272 120.636 120.570 -0.344 0.000 2.208 98 I HA -0.245 3.926 4.170 0.002 0.000 0.245 98 I C 1.939 177.899 176.117 -0.263 0.000 1.097 98 I CA 1.021 61.875 61.300 -0.744 0.000 1.363 98 I CB -0.133 37.138 38.000 -1.216 0.000 1.051 98 I HN -0.039 nan 8.210 nan 0.000 0.413 99 V N -0.407 119.521 119.914 0.023 0.000 2.719 99 V HA -0.149 3.972 4.120 0.002 0.000 0.252 99 V C 2.384 178.569 176.094 0.151 0.000 1.065 99 V CA 1.509 63.882 62.300 0.121 0.000 1.086 99 V CB -0.074 31.955 31.823 0.343 0.000 0.700 99 V HN 0.334 nan 8.190 nan 0.000 0.467 100 S N -0.162 115.650 115.700 0.187 0.000 2.357 100 S HA -0.041 4.430 4.470 0.002 0.000 0.221 100 S C 1.169 175.832 174.600 0.106 0.000 1.031 100 S CA 1.081 59.376 58.200 0.157 0.000 0.982 100 S CB -0.494 62.816 63.200 0.183 0.000 0.853 100 S HN 0.818 nan 8.310 nan 0.000 0.458 105 M N 1.547 120.607 119.600 -0.899 0.000 2.428 105 M HA 0.073 4.554 4.480 0.002 0.000 0.239 105 M C 1.721 177.819 176.300 -0.336 0.000 1.121 105 M CA -0.245 54.393 55.300 -1.104 0.000 1.019 105 M CB 0.075 31.040 32.600 -2.724 0.000 1.485 105 M HN 0.527 nan 8.290 nan 0.000 0.484 106 N N 1.476 120.172 118.700 -0.006 0.000 2.348 106 N HA -0.120 4.621 4.740 0.002 0.000 0.185 106 N C 1.710 177.293 175.510 0.120 0.000 1.019 106 N CA 1.283 54.511 53.050 0.297 0.000 0.880 106 N CB -0.056 38.558 38.487 0.212 0.000 0.965 106 N HN 0.368 nan 8.380 nan 0.000 0.437 107 A N 0.715 123.492 122.820 -0.071 0.000 1.997 107 A HA -0.155 4.165 4.320 0.002 0.000 0.221 107 A C 0.811 178.213 177.584 -0.304 0.000 1.172 107 A CA 0.808 52.680 52.037 -0.275 0.000 0.645 107 A CB -0.436 18.220 19.000 -0.574 0.000 0.813 107 A HN 0.353 nan 8.150 nan 0.000 0.454 108 W N 0.728 122.010 121.300 -0.029 0.000 2.318 108 W HA 0.367 5.027 4.660 0.001 0.000 0.362 108 W C 0.731 177.308 176.519 0.098 0.000 0.978 108 W CA -0.812 56.550 57.345 0.029 0.000 1.509 108 W CB 0.493 29.964 29.460 0.018 0.000 1.437 108 W HN 0.065 nan 8.180 nan 0.000 0.361 109 V N 3.358 123.378 119.914 0.178 0.000 2.363 109 V HA -0.392 3.729 4.120 0.002 0.000 0.254 109 V C 2.381 178.550 176.094 0.125 0.000 1.074 109 V CA 2.639 65.011 62.300 0.120 0.000 1.069 109 V CB -1.095 30.765 31.823 0.062 0.000 0.659 109 V HN 0.627 nan 8.190 nan 0.000 0.455 110 A N -0.897 122.033 122.820 0.183 0.000 1.883 110 A HA -0.299 4.022 4.320 0.002 0.000 0.217 110 A C 1.937 179.577 177.584 0.093 0.000 1.186 110 A CA 2.171 54.287 52.037 0.132 0.000 0.624 110 A CB -0.894 18.232 19.000 0.209 0.000 0.822 110 A HN 0.765 nan 8.150 nan 0.000 0.444 111 W N 0.488 121.817 121.300 0.047 0.000 2.378 111 W HA -0.176 4.485 4.660 0.002 0.000 0.313 111 W C 2.440 178.923 176.519 -0.059 0.000 1.197 111 W CA 2.079 59.395 57.345 -0.048 0.000 1.304 111 W CB -0.320 29.088 29.460 -0.087 0.000 1.148 111 W HN 0.294 nan 8.180 nan 0.000 0.494 112 R N 0.317 120.851 120.500 0.058 0.000 2.105 112 R HA -0.213 4.128 4.340 0.002 0.000 0.239 112 R C 1.760 177.855 176.300 -0.341 0.000 1.135 112 R CA 2.123 58.074 56.100 -0.248 0.000 0.967 112 R CB -0.546 29.809 30.300 0.091 0.000 0.861 112 R HN 0.198 nan 8.270 nan 0.000 0.442 113 N N -0.391 118.176 118.700 -0.222 0.000 2.368 113 N HA -0.028 4.713 4.740 0.002 0.000 0.176 113 N C 1.117 176.419 175.510 -0.346 0.000 1.021 113 N CA 0.788 53.697 53.050 -0.234 0.000 0.888 113 N CB 0.191 38.588 38.487 -0.149 0.000 0.995 113 N HN 0.150 nan 8.380 nan 0.000 0.437 114 R N -0.913 119.305 120.500 -0.470 0.000 2.373 114 R HA 0.334 4.675 4.340 0.002 0.000 0.221 114 R C 1.147 177.108 176.300 -0.566 0.000 0.893 114 R CA 0.063 55.722 56.100 -0.735 0.000 1.049 114 R CB -0.204 29.156 30.300 -1.567 0.000 1.119 114 R HN 0.224 nan 8.270 nan 0.000 0.535 115 c N 0.206 118.498 118.600 -0.514 0.000 2.403 115 c HA 0.254 4.825 4.570 0.002 0.000 0.380 115 c C 1.176 174.917 174.090 -0.581 0.000 1.490 115 c CA -0.495 55.580 56.329 -0.424 0.000 2.457 115 c CB 0.124 42.366 42.510 -0.445 0.000 2.341 115 c HN 0.247 nan 8.230 nan 0.000 0.626 116 K N 1.190 120.879 120.400 -1.186 0.000 2.550 116 K HA 0.273 4.594 4.320 0.002 0.000 0.280 116 K C 1.075 177.411 176.600 -0.442 0.000 0.987 116 K CA 1.372 57.050 56.287 -1.015 0.000 1.048 116 K CB -0.183 31.490 32.500 -1.378 0.000 0.879 116 K HN 0.766 nan 8.250 nan 0.000 0.491 117 G N 2.260 110.921 108.800 -0.232 0.000 2.179 117 G HA2 -0.277 3.684 3.960 0.002 0.000 0.260 117 G HA3 -0.277 3.684 3.960 0.002 0.000 0.260 117 G C 0.081 174.930 174.900 -0.085 0.000 0.977 117 G CA 0.642 45.663 45.100 -0.130 0.000 0.641 117 G HN 0.922 nan 8.290 nan 0.000 0.533 118 T N -2.728 111.784 114.554 -0.069 0.000 2.910 118 T HA 0.575 4.926 4.350 0.002 0.000 0.287 118 T C -0.439 174.291 174.700 0.050 0.000 1.050 118 T CA 0.157 62.255 62.100 -0.003 0.000 1.011 118 T CB 2.228 71.116 68.868 0.033 0.000 1.195 118 T HN 0.056 nan 8.240 nan 0.000 0.540 119 D N 1.556 121.992 120.400 0.060 0.000 2.545 119 D HA 0.102 4.743 4.640 0.002 0.000 0.227 119 D C 1.743 178.129 176.300 0.143 0.000 1.150 119 D CA -0.351 53.692 54.000 0.071 0.000 1.046 119 D CB -0.330 40.486 40.800 0.027 0.000 1.098 119 D HN 0.534 nan 8.370 nan 0.000 0.502 120 V N 1.174 121.217 119.914 0.214 0.000 2.568 120 V HA -0.219 3.902 4.120 0.002 0.000 0.253 120 V C 1.830 178.149 176.094 0.376 0.000 1.072 120 V CA 1.123 63.656 62.300 0.387 0.000 1.084 120 V CB -0.540 31.483 31.823 0.334 0.000 0.676 120 V HN 0.308 nan 8.190 nan 0.000 0.469 121 Q N 0.753 120.685 119.800 0.220 0.000 2.437 121 Q HA 0.066 4.407 4.340 0.002 0.000 0.210 121 Q C 2.381 178.452 176.000 0.117 0.000 0.972 121 Q CA 1.543 57.452 55.803 0.176 0.000 0.903 121 Q CB -0.607 28.203 28.738 0.120 0.000 0.967 121 Q HN 0.809 nan 8.270 nan 0.000 0.486 122 A N -0.675 122.170 122.820 0.042 0.000 2.019 122 A HA -0.155 4.166 4.320 0.002 0.000 0.219 122 A C 1.587 179.059 177.584 -0.187 0.000 1.164 122 A CA 0.709 52.677 52.037 -0.115 0.000 0.644 122 A CB -0.858 18.002 19.000 -0.233 0.000 0.805 122 A HN 0.449 nan 8.150 nan 0.000 0.449 123 W N -0.047 121.309 121.300 0.093 0.000 2.525 123 W HA 0.011 4.671 4.660 0.000 0.000 0.259 123 W C 1.430 177.997 176.519 0.080 0.000 1.253 123 W CA 0.935 58.343 57.345 0.106 0.000 1.262 123 W CB -0.095 29.449 29.460 0.140 0.000 1.122 123 W HN 0.519 nan 8.180 nan 0.000 0.607 124 I N -2.407 118.294 120.570 0.218 0.000 3.976 124 I HA 0.274 4.445 4.170 0.002 0.000 0.337 124 I C 0.506 176.669 176.117 0.077 0.000 1.359 124 I CA -0.786 60.602 61.300 0.146 0.000 1.098 124 I CB -0.527 37.559 38.000 0.144 0.000 1.027 124 I HN -0.314 nan 8.210 nan 0.000 0.394 125 R N 1.687 122.212 120.500 0.041 0.000 2.490 125 R HA 0.507 4.848 4.340 0.002 0.000 0.280 125 R C 1.214 177.518 176.300 0.007 0.000 1.077 125 R CA 0.425 56.533 56.100 0.012 0.000 1.065 125 R CB 0.530 30.820 30.300 -0.016 0.000 1.003 125 R HN 0.475 nan 8.270 nan 0.000 0.470 126 G N 1.161 109.965 108.800 0.008 0.000 2.225 126 G HA2 -0.296 3.665 3.960 0.002 0.000 0.254 126 G HA3 -0.296 3.665 3.960 0.002 0.000 0.254 126 G C 0.156 175.065 174.900 0.015 0.000 0.988 126 G CA -0.054 45.050 45.100 0.007 0.000 0.625 126 G HN 0.628 nan 8.290 nan 0.000 0.527 127 c N 1.111 119.725 118.600 0.023 0.000 2.536 127 c HA 0.783 5.354 4.570 0.002 0.000 0.396 127 c C 1.236 175.339 174.090 0.022 0.000 1.279 127 c CA 0.233 56.578 56.329 0.026 0.000 2.148 127 c CB 0.322 42.854 42.510 0.036 0.000 2.584 127 c HN 0.968 nan 8.230 nan 0.000 0.579 128 R N 3.354 123.865 120.500 0.018 0.000 2.272 128 R HA 0.621 4.962 4.340 0.002 0.000 0.334 128 R C -0.732 175.578 176.300 0.016 0.000 1.117 128 R CA 0.222 56.331 56.100 0.015 0.000 0.966 128 R CB -0.580 29.726 30.300 0.011 0.000 1.049 128 R HN 0.805 nan 8.270 nan 0.000 0.477 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.341 4.340 0.002 0.000 0.249 129 L CA 0.000 54.851 54.840 0.019 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502