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 2h9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA 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 0.000 176.619 176.600 0.032 0.000 0.988 1 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 1 K CB 0.000 32.399 32.500 -0.168 0.000 1.064 2 V N 5.225 125.147 119.914 0.014 0.000 2.350 2 V HA 0.423 4.536 4.120 -0.011 0.000 0.276 2 V C -0.250 175.889 176.094 0.074 0.000 1.028 2 V CA -0.503 61.869 62.300 0.120 0.000 0.860 2 V CB 0.278 32.169 31.823 0.114 0.000 0.990 2 V HN 0.546 nan 8.190 nan 0.000 0.453 3 F N 2.613 122.588 119.950 0.043 0.000 2.382 3 F HA 0.575 5.104 4.527 0.004 0.000 0.331 3 F C 1.316 177.044 175.800 -0.120 0.000 1.121 3 F CA 0.381 58.337 58.000 -0.073 0.000 1.183 3 F CB 0.857 39.747 39.000 -0.183 0.000 1.207 3 F HN 0.563 nan 8.300 nan 0.000 0.555 4 G N 1.760 110.583 108.800 0.040 0.000 2.539 4 G HA2 0.172 4.125 3.960 -0.011 0.000 0.258 4 G HA3 0.172 4.125 3.960 -0.011 0.000 0.258 4 G C 0.822 175.569 174.900 -0.254 0.000 1.202 4 G CA -0.534 44.545 45.100 -0.035 0.000 0.851 4 G HN 0.792 nan 8.290 nan 0.000 0.556 5 R N -0.071 120.269 120.500 -0.266 0.000 2.070 5 R HA -0.117 4.216 4.340 -0.011 0.000 0.233 5 R C 2.368 178.554 176.300 -0.189 0.000 1.137 5 R CA 2.112 57.986 56.100 -0.376 0.000 0.945 5 R CB -0.681 29.661 30.300 0.070 0.000 0.845 5 R HN 0.541 nan 8.270 nan 0.000 0.430 6 c N 0.751 119.314 118.600 -0.061 0.000 2.435 6 c HA -0.016 4.547 4.570 -0.011 0.000 0.279 6 c C 2.524 176.601 174.090 -0.021 0.000 1.321 6 c CA 0.676 56.991 56.329 -0.024 0.000 1.752 6 c CB -0.796 41.715 42.510 0.003 0.000 1.959 6 c HN 0.657 nan 8.230 nan 0.000 0.500 7 E N 0.727 120.926 120.200 -0.002 0.000 2.085 7 E HA -0.256 4.087 4.350 -0.011 0.000 0.194 7 E C 2.037 178.704 176.600 0.111 0.000 0.994 7 E CA 1.245 57.694 56.400 0.081 0.000 0.801 7 E CB -0.168 29.606 29.700 0.123 0.000 0.743 7 E HN 0.534 nan 8.360 nan 0.000 0.453 8 L N 0.693 121.895 121.223 -0.036 0.000 2.072 8 L HA 0.004 4.337 4.340 -0.011 0.000 0.205 8 L C 2.271 179.000 176.870 -0.236 0.000 1.079 8 L CA 1.999 56.630 54.840 -0.348 0.000 0.752 8 L CB -0.705 40.961 42.059 -0.655 0.000 0.906 8 L HN 0.162 nan 8.230 nan 0.000 0.436 9 A N -0.073 122.658 122.820 -0.148 0.000 1.892 9 A HA -0.240 4.073 4.320 -0.011 0.000 0.218 9 A C 2.473 180.030 177.584 -0.045 0.000 1.188 9 A CA 2.329 54.329 52.037 -0.062 0.000 0.631 9 A CB -1.343 17.654 19.000 -0.005 0.000 0.822 9 A HN 0.599 nan 8.150 nan 0.000 0.447 10 A N -0.537 122.265 122.820 -0.029 0.000 1.902 10 A HA 0.178 4.491 4.320 -0.011 0.000 0.217 10 A C 2.502 180.071 177.584 -0.024 0.000 1.181 10 A CA 2.170 54.198 52.037 -0.015 0.000 0.623 10 A CB -0.956 18.047 19.000 0.003 0.000 0.818 10 A HN 1.101 nan 8.150 nan 0.000 0.443 11 A N -0.740 122.070 122.820 -0.016 0.000 1.897 11 A HA -0.033 4.280 4.320 -0.011 0.000 0.215 11 A C 2.256 179.849 177.584 0.014 0.000 1.181 11 A CA 1.629 53.678 52.037 0.020 0.000 0.620 11 A CB -0.501 18.528 19.000 0.049 0.000 0.821 11 A HN 0.505 nan 8.150 nan 0.000 0.443 12 M N -0.729 118.815 119.600 -0.094 0.000 2.117 12 M HA -0.177 4.296 4.480 -0.011 0.000 0.262 12 M C 2.295 178.525 176.300 -0.117 0.000 1.065 12 M CA 2.088 57.300 55.300 -0.147 0.000 1.114 12 M CB -0.317 32.166 32.600 -0.195 0.000 1.361 12 M HN 0.489 nan 8.290 nan 0.000 0.408 13 K N 0.550 120.905 120.400 -0.076 0.000 2.009 13 K HA -0.243 4.070 4.320 -0.011 0.000 0.210 13 K C 2.103 178.661 176.600 -0.070 0.000 1.049 13 K CA 1.787 58.041 56.287 -0.055 0.000 0.929 13 K CB -0.206 32.279 32.500 -0.026 0.000 0.714 13 K HN 0.174 nan 8.250 nan 0.000 0.440 14 R N -0.402 120.041 120.500 -0.094 0.000 2.120 14 R HA -0.140 4.193 4.340 -0.011 0.000 0.234 14 R C 1.423 177.586 176.300 -0.228 0.000 1.123 14 R CA 1.518 57.519 56.100 -0.164 0.000 0.975 14 R CB -0.144 30.028 30.300 -0.213 0.000 0.866 14 R HN 0.425 nan 8.270 nan 0.000 0.446 15 H N -1.225 117.770 119.070 -0.125 0.000 2.533 15 H HA 0.138 4.686 4.556 -0.013 0.000 0.271 15 H C 0.825 176.037 175.328 -0.194 0.000 1.000 15 H CA 0.885 56.839 56.048 -0.157 0.000 1.149 15 H CB 0.891 30.534 29.762 -0.197 0.000 1.375 15 H HN 0.595 nan 8.280 nan 0.000 0.582 16 G N 0.928 109.683 108.800 -0.075 0.000 2.141 16 G HA2 -0.244 3.709 3.960 -0.011 0.000 0.231 16 G HA3 -0.244 3.709 3.960 -0.011 0.000 0.231 16 G C 1.110 175.937 174.900 -0.121 0.000 0.984 16 G CA 0.275 45.333 45.100 -0.069 0.000 0.660 16 G HN 0.409 nan 8.290 nan 0.000 0.525 17 L N 0.126 121.190 121.223 -0.265 0.000 2.313 17 L HA 0.156 4.489 4.340 -0.011 0.000 0.214 17 L C 1.310 178.097 176.870 -0.138 0.000 1.119 17 L CA 0.466 55.014 54.840 -0.485 0.000 0.809 17 L CB -0.073 41.376 42.059 -1.017 0.000 0.933 17 L HN 0.255 nan 8.230 nan 0.000 0.449 18 D N 0.946 121.351 120.400 0.008 0.000 2.401 18 D HA -0.023 4.610 4.640 -0.011 0.000 0.254 18 D C 0.472 176.883 176.300 0.185 0.000 1.192 18 D CA 0.388 54.471 54.000 0.139 0.000 0.885 18 D CB 0.166 41.018 40.800 0.088 0.000 1.147 18 D HN 0.133 nan 8.370 nan 0.000 0.478 19 N N 1.463 120.323 118.700 0.266 0.000 2.753 19 N HA -0.322 4.411 4.740 -0.011 0.000 0.251 19 N C -0.761 174.895 175.510 0.244 0.000 1.097 19 N CA 0.379 53.562 53.050 0.222 0.000 0.786 19 N CB -1.617 36.939 38.487 0.115 0.000 1.137 19 N HN 0.481 nan 8.380 nan 0.000 0.566 20 Y N 1.920 122.365 120.300 0.242 0.000 2.569 20 Y HA 0.049 4.593 4.550 -0.010 0.000 0.332 20 Y C 1.198 177.310 175.900 0.352 0.000 1.120 20 Y CA 0.203 58.428 58.100 0.208 0.000 1.416 20 Y CB 0.361 38.858 38.460 0.060 0.000 1.210 20 Y HN 0.035 nan 8.280 nan 0.000 0.528 21 R N 4.110 124.448 120.500 -0.269 0.000 3.627 21 R HA -0.236 4.097 4.340 -0.011 0.000 0.281 21 R C 0.990 177.311 176.300 0.035 0.000 1.140 21 R CA 1.047 57.114 56.100 -0.055 0.000 0.761 21 R CB -1.949 28.424 30.300 0.123 0.000 1.181 21 R HN 1.375 nan 8.270 nan 0.000 0.472 22 G N -1.331 107.469 108.800 0.001 0.000 2.159 22 G HA2 -0.360 3.593 3.960 -0.011 0.000 0.256 22 G HA3 -0.360 3.593 3.960 -0.011 0.000 0.256 22 G C -0.218 174.574 174.900 -0.180 0.000 0.977 22 G CA 0.499 45.536 45.100 -0.106 0.000 0.652 22 G HN 0.406 nan 8.290 nan 0.000 0.531 23 Y N 2.325 122.691 120.300 0.110 0.000 2.404 23 Y HA 0.507 5.050 4.550 -0.011 0.000 0.344 23 Y C 1.279 177.293 175.900 0.190 0.000 0.970 23 Y CA -0.191 57.935 58.100 0.043 0.000 1.180 23 Y CB 1.069 39.385 38.460 -0.241 0.000 1.138 23 Y HN 0.377 nan 8.280 nan 0.000 0.510 24 S N 2.610 118.447 115.700 0.230 0.000 2.573 24 S HA -0.038 4.425 4.470 -0.011 0.000 0.277 24 S C 1.206 175.999 174.600 0.320 0.000 1.346 24 S CA -0.756 57.586 58.200 0.236 0.000 1.034 24 S CB 0.755 64.049 63.200 0.158 0.000 0.879 24 S HN 0.785 nan 8.310 nan 0.000 0.528 25 L N 3.205 124.610 121.223 0.303 0.000 2.089 25 L HA 0.005 4.338 4.340 -0.011 0.000 0.213 25 L C 2.432 179.469 176.870 0.279 0.000 1.079 25 L CA 2.541 57.576 54.840 0.325 0.000 0.758 25 L CB -1.488 40.680 42.059 0.181 0.000 0.891 25 L HN 1.014 nan 8.230 nan 0.000 0.433 26 G N -0.921 108.016 108.800 0.228 0.000 2.442 26 G HA2 -0.332 3.621 3.960 -0.011 0.000 0.219 26 G HA3 -0.332 3.621 3.960 -0.011 0.000 0.219 26 G C 1.482 176.465 174.900 0.139 0.000 1.141 26 G CA 0.873 46.117 45.100 0.240 0.000 0.763 26 G HN 0.507 nan 8.290 nan 0.000 0.554 27 N N 0.362 119.131 118.700 0.114 0.000 2.061 27 N HA -0.152 4.582 4.740 -0.011 0.000 0.193 27 N C 1.994 177.371 175.510 -0.222 0.000 1.030 27 N CA 1.540 54.594 53.050 0.007 0.000 0.856 27 N CB -0.339 38.088 38.487 -0.101 0.000 1.023 27 N HN 0.620 nan 8.380 nan 0.000 0.424 28 W N 1.080 122.301 121.300 -0.131 0.000 2.418 28 W HA 0.002 4.655 4.660 -0.012 0.000 0.292 28 W C 2.389 178.754 176.519 -0.258 0.000 1.213 28 W CA -0.029 57.145 57.345 -0.285 0.000 1.283 28 W CB -0.720 28.585 29.460 -0.259 0.000 1.119 28 W HN -0.194 nan 8.180 nan 0.000 0.542 29 V N -0.266 119.677 119.914 0.049 0.000 2.343 29 V HA -0.351 3.762 4.120 -0.011 0.000 0.247 29 V C 2.198 178.096 176.094 -0.326 0.000 1.051 29 V CA 1.765 64.058 62.300 -0.012 0.000 1.036 29 V CB -1.294 30.602 31.823 0.122 0.000 0.654 29 V HN 0.432 nan 8.190 nan 0.000 0.451 30 c N 0.383 118.558 118.600 -0.708 0.000 2.432 30 c HA -0.107 4.456 4.570 -0.011 0.000 0.277 30 c C 3.114 176.803 174.090 -0.668 0.000 1.249 30 c CA 0.894 56.430 56.329 -1.323 0.000 1.725 30 c CB -1.229 40.656 42.510 -1.040 0.000 2.028 30 c HN 0.588 nan 8.230 nan 0.000 0.477 31 A N 0.492 123.131 122.820 -0.302 0.000 1.883 31 A HA 0.028 4.341 4.320 -0.011 0.000 0.217 31 A C 2.497 179.937 177.584 -0.239 0.000 1.186 31 A CA 2.527 54.444 52.037 -0.200 0.000 0.624 31 A CB -1.297 17.467 19.000 -0.393 0.000 0.822 31 A HN 0.884 nan 8.150 nan 0.000 0.444 32 A N -0.194 122.486 122.820 -0.233 0.000 1.902 32 A HA -0.165 4.148 4.320 -0.011 0.000 0.217 32 A C 2.064 179.497 177.584 -0.252 0.000 1.181 32 A CA 2.466 54.430 52.037 -0.122 0.000 0.623 32 A CB -0.443 18.578 19.000 0.035 0.000 0.818 32 A HN 0.498 nan 8.150 nan 0.000 0.443 33 K N -0.547 119.489 120.400 -0.606 0.000 2.032 33 K HA -0.130 4.183 4.320 -0.011 0.000 0.209 33 K C 1.259 177.417 176.600 -0.737 0.000 1.048 33 K CA 1.982 57.551 56.287 -1.197 0.000 0.927 33 K CB -0.632 30.917 32.500 -1.584 0.000 0.712 33 K HN 0.371 nan 8.250 nan 0.000 0.441 34 F N 1.044 120.801 119.950 -0.322 0.000 2.664 34 F HA 0.163 4.685 4.527 -0.010 0.000 0.296 34 F C 2.062 177.804 175.800 -0.096 0.000 1.125 34 F CA 0.456 58.351 58.000 -0.174 0.000 1.444 34 F CB -0.065 38.853 39.000 -0.135 0.000 1.114 34 F HN 0.076 nan 8.300 nan 0.000 0.576 35 E N -0.180 120.054 120.200 0.057 0.000 2.051 35 E HA -0.073 4.270 4.350 -0.011 0.000 0.189 35 E C 1.990 178.619 176.600 0.049 0.000 0.979 35 E CA 1.691 58.140 56.400 0.082 0.000 0.803 35 E CB -0.264 29.492 29.700 0.093 0.000 0.761 35 E HN 0.392 nan 8.360 nan 0.000 0.451 36 S N -0.724 114.974 115.700 -0.002 0.000 2.733 36 S HA 0.085 4.548 4.470 -0.011 0.000 0.247 36 S C 0.516 175.110 174.600 -0.011 0.000 1.043 36 S CA 0.161 58.372 58.200 0.019 0.000 1.066 36 S CB 0.258 63.492 63.200 0.056 0.000 1.045 36 S HN 0.071 nan 8.310 nan 0.000 0.586 37 N N 1.108 119.730 118.700 -0.130 0.000 2.725 37 N HA -0.223 4.510 4.740 -0.011 0.000 0.249 37 N C -0.472 174.998 175.510 -0.066 0.000 1.103 37 N CA 0.905 53.825 53.050 -0.215 0.000 0.707 37 N CB -2.305 36.143 38.487 -0.066 0.000 1.043 37 N HN 0.549 nan 8.380 nan 0.000 0.553 38 F N -3.716 116.240 119.950 0.009 0.000 2.953 38 F HA -0.266 4.254 4.527 -0.012 0.000 0.292 38 F C 0.759 176.641 175.800 0.136 0.000 0.747 38 F CA 0.723 58.755 58.000 0.053 0.000 1.222 38 F CB -2.069 36.986 39.000 0.092 0.000 1.457 38 F HN 0.410 nan 8.300 nan 0.000 0.383 39 N N 0.821 119.671 118.700 0.249 0.000 2.457 39 N HA 0.284 5.017 4.740 -0.011 0.000 0.250 39 N C 1.178 176.794 175.510 0.177 0.000 0.982 39 N CA 0.595 53.764 53.050 0.198 0.000 0.941 39 N CB 1.218 39.781 38.487 0.128 0.000 1.120 39 N HN 0.204 nan 8.380 nan 0.000 0.505 40 T N 0.737 115.415 114.554 0.207 0.000 2.962 40 T HA -0.121 4.222 4.350 -0.011 0.000 0.270 40 T C 0.998 175.779 174.700 0.135 0.000 1.088 40 T CA 1.183 63.391 62.100 0.179 0.000 1.127 40 T CB -0.065 68.929 68.868 0.210 0.000 0.883 40 T HN 0.567 nan 8.240 nan 0.000 0.493 41 Q N 0.806 120.675 119.800 0.116 0.000 2.403 41 Q HA 0.442 4.775 4.340 -0.011 0.000 0.203 41 Q C 0.846 176.900 176.000 0.091 0.000 0.932 41 Q CA -0.157 55.706 55.803 0.100 0.000 0.945 41 Q CB 0.105 28.890 28.738 0.078 0.000 1.045 41 Q HN 0.706 nan 8.270 nan 0.000 0.511 42 A N 1.856 124.727 122.820 0.086 0.000 2.511 42 A HA 0.268 4.582 4.320 -0.011 0.000 0.242 42 A C 0.401 177.999 177.584 0.022 0.000 1.069 42 A CA 0.320 52.389 52.037 0.054 0.000 0.763 42 A CB 0.154 19.187 19.000 0.056 0.000 1.001 42 A HN 0.223 nan 8.150 nan 0.000 0.498 43 T N 0.341 114.876 114.554 -0.032 0.000 2.933 43 T HA 0.628 4.971 4.350 -0.011 0.000 0.305 43 T C -1.022 173.598 174.700 -0.134 0.000 1.092 43 T CA -0.931 61.073 62.100 -0.159 0.000 1.008 43 T CB 1.592 70.352 68.868 -0.180 0.000 1.102 43 T HN 0.677 nan 8.240 nan 0.000 0.469 44 N N 1.226 119.817 118.700 -0.182 0.000 2.425 44 N HA 0.340 5.073 4.740 -0.011 0.000 0.289 44 N C -1.191 174.246 175.510 -0.121 0.000 1.074 44 N CA -0.587 52.399 53.050 -0.106 0.000 0.905 44 N CB 2.756 41.215 38.487 -0.047 0.000 1.586 44 N HN 0.692 nan 8.380 nan 0.000 0.490 45 R N 2.027 122.477 120.500 -0.084 0.000 2.490 45 R HA 0.292 4.625 4.340 -0.011 0.000 0.280 45 R C -0.575 175.704 176.300 -0.035 0.000 1.077 45 R CA 0.060 56.122 56.100 -0.063 0.000 1.065 45 R CB 0.248 30.524 30.300 -0.040 0.000 1.003 45 R HN 0.572 nan 8.270 nan 0.000 0.470 46 N N 0.131 118.816 118.700 -0.024 0.000 2.472 46 N HA 0.138 4.871 4.740 -0.011 0.000 0.289 46 N C 0.572 176.077 175.510 -0.007 0.000 1.156 46 N CA -0.164 52.882 53.050 -0.007 0.000 0.940 46 N CB 1.473 39.964 38.487 0.005 0.000 1.200 46 N HN 0.761 nan 8.380 nan 0.000 0.511 47 T N -2.338 112.215 114.554 -0.002 0.000 2.778 47 T HA -0.260 4.083 4.350 -0.011 0.000 0.269 47 T C 1.135 175.830 174.700 -0.009 0.000 1.050 47 T CA 1.633 63.731 62.100 -0.003 0.000 1.137 47 T CB -0.419 68.450 68.868 0.001 0.000 0.860 47 T HN 0.722 nan 8.240 nan 0.000 0.468 48 D N 1.185 121.578 120.400 -0.012 0.000 2.363 48 D HA 0.203 4.836 4.640 -0.011 0.000 0.226 48 D C 1.686 177.966 176.300 -0.034 0.000 1.020 48 D CA 0.711 54.696 54.000 -0.024 0.000 0.892 48 D CB -0.773 40.009 40.800 -0.031 0.000 0.900 48 D HN 0.687 nan 8.370 nan 0.000 0.531 49 G N 0.068 108.853 108.800 -0.025 0.000 2.217 49 G HA2 -0.298 3.655 3.960 -0.011 0.000 0.246 49 G HA3 -0.298 3.655 3.960 -0.011 0.000 0.246 49 G C 0.493 175.381 174.900 -0.020 0.000 0.990 49 G CA 0.487 45.573 45.100 -0.023 0.000 0.627 49 G HN 0.842 nan 8.290 nan 0.000 0.522 50 S N -0.421 115.263 115.700 -0.027 0.000 2.634 50 S HA 0.727 5.190 4.470 -0.011 0.000 0.261 50 S C 0.038 174.642 174.600 0.007 0.000 1.271 50 S CA 0.868 59.064 58.200 -0.008 0.000 0.985 50 S CB 1.906 65.088 63.200 -0.030 0.000 0.968 50 S HN 0.799 nan 8.310 nan 0.000 0.568 51 T N 1.135 115.714 114.554 0.040 0.000 2.933 51 T HA 0.462 4.805 4.350 -0.011 0.000 0.305 51 T C -1.718 172.904 174.700 -0.130 0.000 1.092 51 T CA -0.711 61.322 62.100 -0.112 0.000 1.008 51 T CB 1.522 70.253 68.868 -0.228 0.000 1.102 51 T HN 0.634 nan 8.240 nan 0.000 0.469 52 D N 1.322 121.583 120.400 -0.232 0.000 2.175 52 D HA 0.462 5.095 4.640 -0.011 0.000 0.248 52 D C -0.958 175.143 176.300 -0.331 0.000 1.047 52 D CA 0.033 53.976 54.000 -0.096 0.000 0.883 52 D CB 1.104 41.906 40.800 0.004 0.000 1.180 52 D HN 0.419 nan 8.370 nan 0.000 0.438 53 Y N 0.111 120.471 120.300 0.101 0.000 2.406 53 Y HA 0.504 5.046 4.550 -0.013 0.000 0.340 53 Y C 1.020 176.973 175.900 0.090 0.000 0.975 53 Y CA -0.382 57.770 58.100 0.086 0.000 1.056 53 Y CB 2.219 40.727 38.460 0.079 0.000 1.210 53 Y HN 0.647 nan 8.280 nan 0.000 0.448 54 G N 1.856 110.784 108.800 0.214 0.000 2.725 54 G HA2 -0.294 3.660 3.960 -0.011 0.000 0.220 54 G HA3 -0.294 3.660 3.960 -0.011 0.000 0.220 54 G C 0.488 175.461 174.900 0.122 0.000 1.357 54 G CA -0.079 45.118 45.100 0.161 0.000 0.866 54 G HN 0.841 nan 8.290 nan 0.000 0.548 55 I N -0.249 120.377 120.570 0.092 0.000 2.454 55 I HA 0.069 4.232 4.170 -0.011 0.000 0.254 55 I C 1.953 178.089 176.117 0.033 0.000 1.156 55 I CA 1.386 62.724 61.300 0.063 0.000 1.433 55 I CB -0.119 37.890 38.000 0.014 0.000 1.082 55 I HN 0.365 nan 8.210 nan 0.000 0.432 56 L N 0.360 121.617 121.223 0.056 0.000 2.857 56 L HA 0.206 4.539 4.340 -0.011 0.000 0.249 56 L C 0.080 177.141 176.870 0.318 0.000 1.172 56 L CA -0.164 54.728 54.840 0.086 0.000 0.980 56 L CB 0.219 42.286 42.059 0.013 0.000 1.299 56 L HN 0.160 nan 8.230 nan 0.000 0.535 57 Q N 1.043 120.982 119.800 0.232 0.000 2.439 57 Q HA -0.183 4.150 4.340 -0.011 0.000 0.325 57 Q C -0.168 175.996 176.000 0.273 0.000 1.372 57 Q CA 0.966 56.907 55.803 0.229 0.000 0.909 57 Q CB -1.659 27.202 28.738 0.205 0.000 1.167 57 Q HN 0.506 nan 8.270 nan 0.000 0.418 58 I N 1.030 121.768 120.570 0.280 0.000 2.496 58 I HA 0.078 4.241 4.170 -0.011 0.000 0.285 58 I C 1.234 177.556 176.117 0.341 0.000 1.080 58 I CA 0.016 61.467 61.300 0.251 0.000 1.404 58 I CB 0.593 38.713 38.000 0.201 0.000 1.403 58 I HN 0.140 nan 8.210 nan 0.000 0.539 59 N N 3.873 122.806 118.700 0.387 0.000 2.479 59 N HA 0.055 4.788 4.740 -0.011 0.000 0.285 59 N C 0.867 176.604 175.510 0.379 0.000 1.075 59 N CA -0.208 53.067 53.050 0.374 0.000 0.967 59 N CB 1.504 40.191 38.487 0.333 0.000 1.137 59 N HN 0.694 nan 8.380 nan 0.000 0.472 60 S N 3.122 118.990 115.700 0.280 0.000 2.555 60 S HA -0.091 4.373 4.470 -0.011 0.000 0.230 60 S C 1.680 176.256 174.600 -0.040 0.000 0.978 60 S CA 0.239 58.538 58.200 0.163 0.000 0.934 60 S CB 0.028 63.362 63.200 0.223 0.000 0.766 60 S HN 0.692 nan 8.310 nan 0.000 0.533 61 R N 0.419 120.829 120.500 -0.149 0.000 2.115 61 R HA 0.037 4.370 4.340 -0.011 0.000 0.230 61 R C 1.092 176.862 176.300 -0.883 0.000 1.111 61 R CA 1.702 57.471 56.100 -0.552 0.000 0.976 61 R CB -0.365 29.544 30.300 -0.653 0.000 0.870 61 R HN 0.655 nan 8.270 nan 0.000 0.445 62 W N -3.346 117.766 121.300 -0.314 0.000 3.097 62 W HA 0.285 4.938 4.660 -0.012 0.000 0.245 62 W C 1.105 177.214 176.519 -0.684 0.000 1.120 62 W CA -0.701 56.222 57.345 -0.703 0.000 1.468 62 W CB -0.102 28.532 29.460 -1.376 0.000 0.851 62 W HN -0.027 nan 8.180 nan 0.000 0.692 63 W N -0.032 121.385 121.300 0.195 0.000 2.871 63 W HA 0.280 4.934 4.660 -0.011 0.000 0.267 63 W C 0.704 177.259 176.519 0.059 0.000 1.180 63 W CA 0.001 57.422 57.345 0.127 0.000 1.463 63 W CB 0.083 29.613 29.460 0.115 0.000 0.966 63 W HN -0.298 nan 8.180 nan 0.000 0.605 64 c N -0.724 117.997 118.600 0.201 0.000 3.241 64 c HA 0.681 5.244 4.570 -0.011 0.000 0.312 64 c C -0.731 173.355 174.090 -0.007 0.000 1.350 64 c CA -1.308 55.065 56.329 0.074 0.000 1.415 64 c CB 1.013 43.540 42.510 0.027 0.000 1.770 64 c HN 0.162 nan 8.230 nan 0.000 0.466 65 N N 0.716 119.387 118.700 -0.049 0.000 2.424 65 N HA 0.499 5.232 4.740 -0.011 0.000 0.271 65 N C 0.004 175.454 175.510 -0.101 0.000 0.985 65 N CA -0.088 52.926 53.050 -0.060 0.000 0.921 65 N CB 1.130 39.590 38.487 -0.045 0.000 1.149 65 N HN 0.857 nan 8.380 nan 0.000 0.492 66 D N 2.276 122.631 120.400 -0.075 0.000 2.469 66 D HA 0.185 4.818 4.640 -0.011 0.000 0.215 66 D C 1.030 177.321 176.300 -0.014 0.000 1.154 66 D CA 0.119 54.079 54.000 -0.066 0.000 0.832 66 D CB -0.419 40.376 40.800 -0.008 0.000 1.008 66 D HN 0.719 nan 8.370 nan 0.000 0.506 67 G N 2.147 110.934 108.800 -0.022 0.000 2.166 67 G HA2 -0.386 3.567 3.960 -0.011 0.000 0.260 67 G HA3 -0.386 3.567 3.960 -0.011 0.000 0.260 67 G C 0.793 175.689 174.900 -0.006 0.000 0.986 67 G CA 0.667 45.758 45.100 -0.015 0.000 0.683 67 G HN 0.669 nan 8.290 nan 0.000 0.527 68 R N -1.491 119.011 120.500 0.002 0.000 2.563 68 R HA 0.360 4.693 4.340 -0.011 0.000 0.443 68 R C -0.300 175.996 176.300 -0.007 0.000 0.956 68 R CA 0.189 56.291 56.100 0.003 0.000 1.141 68 R CB -0.112 30.201 30.300 0.021 0.000 1.553 68 R HN 0.139 nan 8.270 nan 0.000 0.577 69 T N 2.673 117.212 114.554 -0.024 0.000 3.332 69 T HA 0.322 4.665 4.350 -0.011 0.000 0.385 69 T C -2.610 172.041 174.700 -0.082 0.000 1.695 69 T CA -1.458 60.610 62.100 -0.053 0.000 1.397 69 T CB 1.330 70.163 68.868 -0.058 0.000 1.100 69 T HN 0.005 nan 8.240 nan 0.000 0.669 70 P HA 0.185 nan 4.420 nan 0.000 0.260 70 P C 1.164 178.402 177.300 -0.103 0.000 1.172 70 P CA 1.228 64.285 63.100 -0.073 0.000 0.760 70 P CB 0.223 31.889 31.700 -0.057 0.000 0.773 71 G N 1.978 110.716 108.800 -0.103 0.000 2.179 71 G HA2 -0.249 3.705 3.960 -0.011 0.000 0.260 71 G HA3 -0.249 3.705 3.960 -0.011 0.000 0.260 71 G C 0.454 175.243 174.900 -0.185 0.000 0.977 71 G CA 0.276 45.302 45.100 -0.123 0.000 0.641 71 G HN 0.774 nan 8.290 nan 0.000 0.533 72 S N -0.140 115.436 115.700 -0.207 0.000 2.634 72 S HA 0.812 5.275 4.470 -0.011 0.000 0.261 72 S C 0.661 175.124 174.600 -0.228 0.000 1.271 72 S CA -0.386 57.632 58.200 -0.302 0.000 0.985 72 S CB 1.712 64.754 63.200 -0.264 0.000 0.968 72 S HN 0.477 nan 8.310 nan 0.000 0.568 73 R N 0.564 120.911 120.500 -0.256 0.000 2.810 73 R HA 0.511 4.845 4.340 -0.011 0.000 0.245 73 R C -0.603 175.638 176.300 -0.097 0.000 1.168 73 R CA -0.900 55.123 56.100 -0.128 0.000 1.096 73 R CB -0.136 30.130 30.300 -0.057 0.000 1.259 73 R HN 0.812 nan 8.270 nan 0.000 0.518 74 N N 0.792 119.466 118.700 -0.044 0.000 2.711 74 N HA 0.166 4.899 4.740 -0.011 0.000 0.263 74 N C 0.162 175.699 175.510 0.044 0.000 1.667 74 N CA -0.003 53.050 53.050 0.004 0.000 0.785 74 N CB 0.061 38.546 38.487 -0.004 0.000 1.231 74 N HN 0.511 nan 8.380 nan 0.000 0.503 75 L N -0.592 120.665 121.223 0.057 0.000 2.201 75 L HA -0.027 4.306 4.340 -0.011 0.000 0.212 75 L C 1.317 178.319 176.870 0.220 0.000 1.105 75 L CA 0.858 55.766 54.840 0.113 0.000 0.775 75 L CB -0.127 41.939 42.059 0.011 0.000 0.913 75 L HN 0.457 nan 8.230 nan 0.000 0.440 76 c N -0.315 118.449 118.600 0.274 0.000 2.626 76 c HA 0.122 4.685 4.570 -0.011 0.000 0.266 76 c C 1.296 175.447 174.090 0.102 0.000 1.317 76 c CA -0.551 55.892 56.329 0.191 0.000 1.716 76 c CB -1.836 40.789 42.510 0.192 0.000 1.819 76 c HN 0.697 nan 8.230 nan 0.000 0.578 77 N N 1.255 120.005 118.700 0.083 0.000 2.705 77 N HA -0.202 4.531 4.740 -0.011 0.000 0.255 77 N C -0.599 174.927 175.510 0.027 0.000 1.008 77 N CA 1.022 54.099 53.050 0.044 0.000 0.742 77 N CB -1.288 37.221 38.487 0.037 0.000 0.906 77 N HN 0.773 nan 8.380 nan 0.000 0.541 78 I N -3.697 116.887 120.570 0.023 0.000 2.913 78 I HA 0.704 4.867 4.170 -0.011 0.000 0.302 78 I C -2.629 173.472 176.117 -0.027 0.000 1.246 78 I CA -2.352 58.948 61.300 -0.000 0.000 1.010 78 I CB 2.565 40.567 38.000 0.003 0.000 1.259 78 I HN -0.207 nan 8.210 nan 0.000 0.434 79 P HA 0.152 nan 4.420 nan 0.000 0.275 79 P C 0.488 177.698 177.300 -0.150 0.000 1.227 79 P CA -0.193 62.854 63.100 -0.087 0.000 0.781 79 P CB 1.222 32.880 31.700 -0.070 0.000 0.906 80 c N 1.595 120.027 118.600 -0.279 0.000 2.411 80 c HA -0.143 4.420 4.570 -0.011 0.000 0.279 80 c C 2.960 176.788 174.090 -0.436 0.000 1.288 80 c CA 1.836 57.832 56.329 -0.556 0.000 1.764 80 c CB -1.908 39.817 42.510 -1.308 0.000 1.974 80 c HN 0.724 nan 8.230 nan 0.000 0.498 81 S N 1.985 117.524 115.700 -0.269 0.000 2.419 81 S HA -0.153 4.310 4.470 -0.011 0.000 0.235 81 S C 1.904 176.479 174.600 -0.043 0.000 1.019 81 S CA 1.398 59.539 58.200 -0.098 0.000 0.982 81 S CB -0.535 62.637 63.200 -0.047 0.000 0.789 81 S HN 0.667 nan 8.310 nan 0.000 0.490 82 A N 1.701 124.488 122.820 -0.056 0.000 2.019 82 A HA 0.169 4.482 4.320 -0.011 0.000 0.219 82 A C 2.159 179.739 177.584 -0.007 0.000 1.164 82 A CA 1.190 53.212 52.037 -0.025 0.000 0.644 82 A CB -0.732 18.251 19.000 -0.029 0.000 0.805 82 A HN 0.593 nan 8.150 nan 0.000 0.449 83 L N -0.891 120.329 121.223 -0.004 0.000 2.552 83 L HA 0.063 4.396 4.340 -0.011 0.000 0.227 83 L C 1.378 178.298 176.870 0.085 0.000 1.146 83 L CA 0.228 55.093 54.840 0.042 0.000 0.858 83 L CB -0.148 41.956 42.059 0.075 0.000 0.969 83 L HN 0.350 nan 8.230 nan 0.000 0.451 84 L N -1.634 119.639 121.223 0.084 0.000 2.607 84 L HA 0.141 4.474 4.340 -0.011 0.000 0.228 84 L C 1.284 178.204 176.870 0.082 0.000 1.123 84 L CA -0.199 54.705 54.840 0.107 0.000 0.890 84 L CB 0.129 42.263 42.059 0.125 0.000 1.103 84 L HN 0.053 nan 8.230 nan 0.000 0.468 85 S N -0.029 115.708 115.700 0.062 0.000 2.579 85 S HA 0.001 4.464 4.470 -0.011 0.000 0.275 85 S C 1.579 176.227 174.600 0.080 0.000 1.345 85 S CA 0.182 58.415 58.200 0.054 0.000 1.031 85 S CB 1.069 64.290 63.200 0.034 0.000 0.892 85 S HN 0.409 nan 8.310 nan 0.000 0.529 86 S N 1.836 117.574 115.700 0.064 0.000 2.423 86 S HA -0.075 4.388 4.470 -0.011 0.000 0.231 86 S C 0.500 175.180 174.600 0.132 0.000 1.014 86 S CA 0.614 58.855 58.200 0.068 0.000 0.965 86 S CB -0.331 62.866 63.200 -0.005 0.000 0.785 86 S HN 0.793 nan 8.310 nan 0.000 0.495 87 D N 1.948 122.409 120.400 0.101 0.000 2.316 87 D HA 0.168 4.801 4.640 -0.011 0.000 0.245 87 D C 1.037 177.373 176.300 0.060 0.000 1.171 87 D CA -0.629 53.434 54.000 0.106 0.000 0.856 87 D CB 0.874 41.711 40.800 0.061 0.000 1.090 87 D HN 0.471 nan 8.370 nan 0.000 0.476 88 I N 1.036 121.624 120.570 0.030 0.000 3.646 88 I HA -0.018 4.145 4.170 -0.011 0.000 0.301 88 I C 1.146 177.057 176.117 -0.343 0.000 1.276 88 I CA -0.190 61.025 61.300 -0.142 0.000 1.254 88 I CB -0.198 37.665 38.000 -0.228 0.000 1.020 88 I HN 0.095 nan 8.210 nan 0.000 0.473 89 T N 2.011 116.350 114.554 -0.358 0.000 2.653 89 T HA -0.253 4.090 4.350 -0.011 0.000 0.268 89 T C 2.122 176.662 174.700 -0.267 0.000 1.035 89 T CA 2.252 64.095 62.100 -0.428 0.000 1.154 89 T CB -0.292 68.503 68.868 -0.122 0.000 0.862 89 T HN 0.664 nan 8.240 nan 0.000 0.441 90 A N 1.063 123.793 122.820 -0.150 0.000 1.898 90 A HA -0.048 4.265 4.320 -0.011 0.000 0.216 90 A C 2.642 180.161 177.584 -0.108 0.000 1.181 90 A CA 1.844 53.823 52.037 -0.098 0.000 0.620 90 A CB -0.845 18.125 19.000 -0.048 0.000 0.819 90 A HN 0.434 nan 8.150 nan 0.000 0.442 91 S N -0.380 115.250 115.700 -0.117 0.000 2.370 91 S HA -0.143 4.320 4.470 -0.011 0.000 0.226 91 S C 1.897 176.385 174.600 -0.187 0.000 1.033 91 S CA 1.534 59.670 58.200 -0.107 0.000 1.011 91 S CB -0.446 62.702 63.200 -0.086 0.000 0.852 91 S HN 0.341 nan 8.310 nan 0.000 0.457 92 V N 2.778 122.513 119.914 -0.299 0.000 2.358 92 V HA -0.141 3.972 4.120 -0.011 0.000 0.246 92 V C 2.116 177.997 176.094 -0.356 0.000 1.047 92 V CA 1.493 63.552 62.300 -0.402 0.000 1.035 92 V CB -0.753 30.766 31.823 -0.506 0.000 0.658 92 V HN 0.411 nan 8.190 nan 0.000 0.452 93 N N -0.607 117.934 118.700 -0.265 0.000 2.166 93 N HA -0.176 4.557 4.740 -0.011 0.000 0.186 93 N C 1.830 177.245 175.510 -0.159 0.000 1.019 93 N CA 1.759 54.690 53.050 -0.197 0.000 0.856 93 N CB -0.791 37.623 38.487 -0.122 0.000 0.993 93 N HN 0.539 nan 8.380 nan 0.000 0.426 94 c N 0.774 119.298 118.600 -0.127 0.000 2.457 94 c HA 0.212 4.775 4.570 -0.011 0.000 0.278 94 c C 2.745 176.731 174.090 -0.173 0.000 1.309 94 c CA 0.789 57.059 56.329 -0.098 0.000 1.735 94 c CB -1.195 41.294 42.510 -0.034 0.000 1.992 94 c HN 0.461 nan 8.230 nan 0.000 0.493 95 A N 0.502 123.241 122.820 -0.136 0.000 1.940 95 A HA -0.214 4.099 4.320 -0.011 0.000 0.219 95 A C 2.188 179.734 177.584 -0.063 0.000 1.176 95 A CA 1.932 53.968 52.037 -0.003 0.000 0.631 95 A CB -0.581 18.364 19.000 -0.092 0.000 0.814 95 A HN 0.759 nan 8.150 nan 0.000 0.446 96 K N -0.189 120.041 120.400 -0.285 0.000 2.057 96 K HA -0.142 4.171 4.320 -0.011 0.000 0.207 96 K C 2.057 178.649 176.600 -0.013 0.000 1.049 96 K CA 1.648 57.741 56.287 -0.323 0.000 0.931 96 K CB -0.168 31.956 32.500 -0.627 0.000 0.714 96 K HN 0.457 nan 8.250 nan 0.000 0.440 97 K N 0.637 120.995 120.400 -0.071 0.000 2.057 97 K HA -0.093 4.221 4.320 -0.011 0.000 0.207 97 K C 2.118 178.624 176.600 -0.156 0.000 1.049 97 K CA 1.202 57.475 56.287 -0.022 0.000 0.931 97 K CB -0.153 32.370 32.500 0.038 0.000 0.714 97 K HN 0.112 nan 8.250 nan 0.000 0.440 98 I N 0.498 120.788 120.570 -0.467 0.000 2.226 98 I HA -0.234 3.929 4.170 -0.011 0.000 0.245 98 I C 2.321 178.274 176.117 -0.273 0.000 1.100 98 I CA 0.872 61.702 61.300 -0.783 0.000 1.374 98 I CB -0.180 37.147 38.000 -1.121 0.000 1.057 98 I HN -0.034 nan 8.210 nan 0.000 0.413 99 V N -0.310 119.616 119.914 0.019 0.000 2.970 99 V HA -0.146 3.967 4.120 -0.011 0.000 0.260 99 V C 2.066 178.248 176.094 0.147 0.000 1.100 99 V CA 1.795 64.188 62.300 0.155 0.000 1.122 99 V CB -0.052 32.028 31.823 0.427 0.000 0.721 99 V HN 0.363 nan 8.190 nan 0.000 0.483 100 S N -0.434 115.353 115.700 0.144 0.000 2.593 100 S HA -0.044 4.419 4.470 -0.011 0.000 0.217 100 S C 1.388 176.038 174.600 0.083 0.000 0.966 100 S CA 0.763 59.042 58.200 0.131 0.000 0.914 100 S CB -0.100 63.194 63.200 0.157 0.000 0.776 100 S HN 0.753 nan 8.310 nan 0.000 0.523 101 D N 0.684 121.120 120.400 0.060 0.000 2.347 101 D HA 0.114 4.747 4.640 -0.011 0.000 0.215 101 D C 1.451 177.766 176.300 0.024 0.000 0.976 101 D CA 1.134 55.176 54.000 0.071 0.000 0.884 101 D CB -0.014 40.867 40.800 0.135 0.000 0.915 101 D HN 0.432 nan 8.370 nan 0.000 0.526 102 G N -0.404 108.408 108.800 0.020 0.000 3.288 102 G HA2 -0.209 3.745 3.960 -0.011 0.000 0.195 102 G HA3 -0.209 3.745 3.960 -0.011 0.000 0.195 102 G C 0.932 175.842 174.900 0.017 0.000 1.093 102 G CA -0.079 45.027 45.100 0.011 0.000 0.852 102 G HN 0.176 nan 8.290 nan 0.000 0.453 103 N N 1.939 120.640 118.700 0.001 0.000 2.230 103 N HA 0.383 5.117 4.740 -0.011 0.000 0.202 103 N C 1.534 177.058 175.510 0.023 0.000 1.119 103 N CA 1.476 54.534 53.050 0.013 0.000 0.851 103 N CB 0.839 39.321 38.487 -0.008 0.000 0.990 103 N HN 1.225 nan 8.380 nan 0.000 0.497 104 G N 1.904 110.717 108.800 0.022 0.000 2.596 104 G HA2 -0.361 3.592 3.960 -0.011 0.000 0.295 104 G HA3 -0.361 3.592 3.960 -0.011 0.000 0.295 104 G C 0.878 175.644 174.900 -0.222 0.000 1.240 104 G CA 0.426 45.534 45.100 0.013 0.000 0.985 104 G HN 0.253 nan 8.290 nan 0.000 0.555 105 M N 1.572 120.775 119.600 -0.662 0.000 2.630 105 M HA 0.011 4.484 4.480 -0.011 0.000 0.254 105 M C 2.080 178.219 176.300 -0.269 0.000 1.092 105 M CA 0.690 55.465 55.300 -0.875 0.000 1.087 105 M CB -0.413 30.710 32.600 -2.461 0.000 1.453 105 M HN 0.487 nan 8.290 nan 0.000 0.509 106 N N 1.223 119.930 118.700 0.011 0.000 2.430 106 N HA -0.117 4.616 4.740 -0.011 0.000 0.186 106 N C 1.618 177.181 175.510 0.089 0.000 1.032 106 N CA 1.222 54.422 53.050 0.249 0.000 0.893 106 N CB -0.129 38.485 38.487 0.213 0.000 0.957 106 N HN 0.367 nan 8.380 nan 0.000 0.442 107 A N 0.368 123.127 122.820 -0.102 0.000 2.076 107 A HA -0.123 4.190 4.320 -0.011 0.000 0.220 107 A C 0.658 177.995 177.584 -0.412 0.000 1.160 107 A CA 0.645 52.474 52.037 -0.346 0.000 0.653 107 A CB -0.236 18.348 19.000 -0.693 0.000 0.801 107 A HN 0.303 nan 8.150 nan 0.000 0.455 108 W N -0.020 121.275 121.300 -0.009 0.000 2.283 108 W HA 0.393 5.046 4.660 -0.011 0.000 0.317 108 W C 0.642 177.241 176.519 0.134 0.000 1.042 108 W CA -0.942 56.433 57.345 0.050 0.000 1.348 108 W CB 1.005 30.470 29.460 0.008 0.000 1.216 108 W HN -0.043 nan 8.180 nan 0.000 0.404 109 V N 3.775 123.834 119.914 0.242 0.000 2.332 109 V HA -0.347 3.766 4.120 -0.011 0.000 0.248 109 V C 2.315 178.511 176.094 0.170 0.000 1.055 109 V CA 2.779 65.183 62.300 0.174 0.000 1.038 109 V CB -0.890 30.996 31.823 0.104 0.000 0.651 109 V HN 0.692 nan 8.190 nan 0.000 0.450 110 A N -1.183 121.757 122.820 0.199 0.000 1.933 110 A HA -0.289 4.024 4.320 -0.011 0.000 0.218 110 A C 1.943 179.620 177.584 0.156 0.000 1.175 110 A CA 1.964 54.086 52.037 0.142 0.000 0.628 110 A CB -0.876 18.229 19.000 0.174 0.000 0.814 110 A HN 0.769 nan 8.150 nan 0.000 0.444 111 W N 0.587 121.930 121.300 0.071 0.000 2.355 111 W HA -0.180 4.472 4.660 -0.012 0.000 0.309 111 W C 2.401 178.927 176.519 0.013 0.000 1.206 111 W CA 2.018 59.366 57.345 0.005 0.000 1.284 111 W CB -0.198 29.229 29.460 -0.055 0.000 1.145 111 W HN 0.294 nan 8.180 nan 0.000 0.502 112 R N 0.270 120.849 120.500 0.130 0.000 2.096 112 R HA -0.189 4.144 4.340 -0.011 0.000 0.235 112 R C 1.727 177.890 176.300 -0.229 0.000 1.127 112 R CA 1.959 57.976 56.100 -0.138 0.000 0.968 112 R CB -0.568 29.805 30.300 0.121 0.000 0.861 112 R HN 0.171 nan 8.270 nan 0.000 0.440 113 N N -0.007 118.614 118.700 -0.132 0.000 2.376 113 N HA -0.030 4.703 4.740 -0.011 0.000 0.177 113 N C 0.895 176.281 175.510 -0.205 0.000 1.024 113 N CA 0.937 53.902 53.050 -0.142 0.000 0.893 113 N CB 0.261 38.693 38.487 -0.092 0.000 0.980 113 N HN 0.312 nan 8.380 nan 0.000 0.439 114 R N -1.755 118.598 120.500 -0.245 0.000 2.521 114 R HA 0.342 4.675 4.340 -0.011 0.000 0.289 114 R C 0.771 176.980 176.300 -0.152 0.000 0.936 114 R CA 0.020 55.946 56.100 -0.290 0.000 1.089 114 R CB 0.538 30.464 30.300 -0.624 0.000 1.348 114 R HN 0.114 nan 8.270 nan 0.000 0.536 115 c N 0.343 118.771 118.600 -0.287 0.000 2.683 115 c HA 0.193 4.757 4.570 -0.011 0.000 0.491 115 c C 0.927 174.702 174.090 -0.526 0.000 1.342 115 c CA -0.434 55.716 56.329 -0.298 0.000 2.476 115 c CB 0.243 42.538 42.510 -0.360 0.000 3.150 115 c HN 0.244 nan 8.230 nan 0.000 0.551 116 K N 1.406 121.176 120.400 -1.050 0.000 2.472 116 K HA 0.313 4.626 4.320 -0.011 0.000 0.280 116 K C 1.094 177.467 176.600 -0.378 0.000 1.028 116 K CA 1.273 56.983 56.287 -0.961 0.000 1.045 116 K CB -0.154 31.589 32.500 -1.262 0.000 0.902 116 K HN 0.657 nan 8.250 nan 0.000 0.478 117 G N 2.607 111.292 108.800 -0.192 0.000 2.155 117 G HA2 -0.290 3.663 3.960 -0.011 0.000 0.257 117 G HA3 -0.290 3.663 3.960 -0.011 0.000 0.257 117 G C 0.133 175.005 174.900 -0.047 0.000 0.983 117 G CA 0.762 45.812 45.100 -0.085 0.000 0.676 117 G HN 0.842 nan 8.290 nan 0.000 0.528 118 T N -2.829 111.706 114.554 -0.032 0.000 2.937 118 T HA 0.560 4.904 4.350 -0.011 0.000 0.283 118 T C -0.091 174.655 174.700 0.078 0.000 1.012 118 T CA 0.136 62.255 62.100 0.030 0.000 0.997 118 T CB 2.072 70.984 68.868 0.074 0.000 1.136 118 T HN 0.075 nan 8.240 nan 0.000 0.551 119 D N 1.242 121.696 120.400 0.090 0.000 2.545 119 D HA 0.125 4.758 4.640 -0.011 0.000 0.227 119 D C 1.581 177.986 176.300 0.174 0.000 1.150 119 D CA -0.385 53.672 54.000 0.096 0.000 1.046 119 D CB -0.357 40.473 40.800 0.049 0.000 1.098 119 D HN 0.514 nan 8.370 nan 0.000 0.502 120 V N 1.180 121.233 119.914 0.232 0.000 2.809 120 V HA -0.142 3.971 4.120 -0.011 0.000 0.256 120 V C 2.037 178.354 176.094 0.371 0.000 1.080 120 V CA 0.912 63.451 62.300 0.399 0.000 1.102 120 V CB -0.477 31.522 31.823 0.293 0.000 0.705 120 V HN 0.414 nan 8.190 nan 0.000 0.475 121 Q N 1.133 121.060 119.800 0.212 0.000 2.297 121 Q HA -0.185 4.148 4.340 -0.011 0.000 0.208 121 Q C 2.222 178.298 176.000 0.127 0.000 0.981 121 Q CA 1.905 57.806 55.803 0.163 0.000 0.876 121 Q CB -0.351 28.449 28.738 0.104 0.000 0.921 121 Q HN 0.763 nan 8.270 nan 0.000 0.446 122 A N -0.226 122.635 122.820 0.069 0.000 1.986 122 A HA -0.199 4.114 4.320 -0.011 0.000 0.220 122 A C 1.529 179.025 177.584 -0.147 0.000 1.171 122 A CA 1.390 53.373 52.037 -0.090 0.000 0.640 122 A CB -1.205 17.667 19.000 -0.214 0.000 0.811 122 A HN 0.578 nan 8.150 nan 0.000 0.451 123 W N -0.078 121.258 121.300 0.060 0.000 2.699 123 W HA 0.099 4.751 4.660 -0.014 0.000 0.249 123 W C 1.626 178.179 176.519 0.057 0.000 1.280 123 W CA 0.880 58.266 57.345 0.067 0.000 1.345 123 W CB -0.178 29.330 29.460 0.080 0.000 1.128 123 W HN 0.529 nan 8.180 nan 0.000 0.642 124 I N -2.897 117.802 120.570 0.214 0.000 4.154 124 I HA 0.344 4.507 4.170 -0.011 0.000 0.334 124 I C 0.779 176.941 176.117 0.074 0.000 1.371 124 I CA -0.541 60.842 61.300 0.138 0.000 1.110 124 I CB -0.243 37.838 38.000 0.135 0.000 1.085 124 I HN -0.348 nan 8.210 nan 0.000 0.398 125 R N 2.113 122.642 120.500 0.047 0.000 2.590 125 R HA 0.334 4.667 4.340 -0.011 0.000 0.274 125 R C 1.216 177.523 176.300 0.011 0.000 1.061 125 R CA 1.043 57.154 56.100 0.018 0.000 1.081 125 R CB 0.647 30.943 30.300 -0.007 0.000 0.984 125 R HN 0.542 nan 8.270 nan 0.000 0.448 126 G N 1.316 110.122 108.800 0.010 0.000 2.205 126 G HA2 -0.298 3.655 3.960 -0.011 0.000 0.261 126 G HA3 -0.298 3.655 3.960 -0.011 0.000 0.261 126 G C 0.106 175.014 174.900 0.012 0.000 0.980 126 G CA 0.080 45.184 45.100 0.007 0.000 0.632 126 G HN 0.627 nan 8.290 nan 0.000 0.533 127 c N 0.584 119.196 118.600 0.020 0.000 2.401 127 c HA 0.697 5.260 4.570 -0.011 0.000 0.365 127 c C 1.029 175.129 174.090 0.017 0.000 1.250 127 c CA -0.774 55.567 56.329 0.019 0.000 2.131 127 c CB 1.068 43.594 42.510 0.027 0.000 2.445 127 c HN 0.548 nan 8.230 nan 0.000 0.550 128 R N 2.070 122.577 120.500 0.012 0.000 2.235 128 R HA 0.591 4.924 4.340 -0.011 0.000 0.338 128 R C -1.019 175.285 176.300 0.008 0.000 1.087 128 R CA -0.193 55.912 56.100 0.009 0.000 0.948 128 R CB -0.113 30.191 30.300 0.005 0.000 1.099 128 R HN 0.628 nan 8.270 nan 0.000 0.483 129 L N 0.000 121.229 121.223 0.011 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.846 54.840 0.011 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502