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 2xth_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 0.000 176.637 176.600 0.061 0.000 0.988 1 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 1 K CB 0.000 32.422 32.500 -0.130 0.000 1.064 2 V N 5.161 125.090 119.914 0.025 0.000 2.333 2 V HA 0.403 4.516 4.120 -0.012 0.000 0.274 2 V C -0.295 175.850 176.094 0.085 0.000 1.028 2 V CA -0.539 61.838 62.300 0.128 0.000 0.851 2 V CB 0.202 32.093 31.823 0.113 0.000 1.000 2 V HN 0.541 nan 8.190 nan 0.000 0.456 3 F N 2.713 122.702 119.950 0.066 0.000 2.418 3 F HA 0.525 5.054 4.527 0.004 0.000 0.341 3 F C 1.389 177.162 175.800 -0.045 0.000 1.120 3 F CA 0.478 58.462 58.000 -0.026 0.000 1.232 3 F CB 0.754 39.685 39.000 -0.116 0.000 1.175 3 F HN 0.556 nan 8.300 nan 0.000 0.569 4 G N 2.220 111.070 108.800 0.083 0.000 2.569 4 G HA2 0.129 4.081 3.960 -0.012 0.000 0.249 4 G HA3 0.129 4.081 3.960 -0.012 0.000 0.249 4 G C 0.890 175.676 174.900 -0.190 0.000 1.216 4 G CA -0.518 44.593 45.100 0.018 0.000 0.845 4 G HN 0.808 nan 8.290 nan 0.000 0.568 5 R N 0.146 120.523 120.500 -0.205 0.000 2.097 5 R HA -0.151 4.182 4.340 -0.012 0.000 0.236 5 R C 2.440 178.599 176.300 -0.235 0.000 1.135 5 R CA 2.281 58.150 56.100 -0.385 0.000 0.934 5 R CB -0.762 29.580 30.300 0.069 0.000 0.846 5 R HN 0.544 nan 8.270 nan 0.000 0.431 6 c N 0.710 119.266 118.600 -0.074 0.000 2.422 6 c HA -0.039 4.524 4.570 -0.012 0.000 0.279 6 c C 2.551 176.623 174.090 -0.030 0.000 1.305 6 c CA 0.785 57.094 56.329 -0.033 0.000 1.757 6 c CB -0.866 41.643 42.510 -0.001 0.000 1.962 6 c HN 0.662 nan 8.230 nan 0.000 0.499 7 E N 0.600 120.795 120.200 -0.009 0.000 2.051 7 E HA -0.246 4.097 4.350 -0.012 0.000 0.192 7 E C 2.052 178.716 176.600 0.107 0.000 0.991 7 E CA 1.191 57.639 56.400 0.080 0.000 0.799 7 E CB -0.200 29.578 29.700 0.130 0.000 0.748 7 E HN 0.497 nan 8.360 nan 0.000 0.449 8 L N 0.868 122.069 121.223 -0.037 0.000 2.083 8 L HA -0.073 4.260 4.340 -0.012 0.000 0.209 8 L C 2.260 178.981 176.870 -0.248 0.000 1.083 8 L CA 2.077 56.708 54.840 -0.348 0.000 0.752 8 L CB -0.731 40.944 42.059 -0.639 0.000 0.899 8 L HN 0.187 nan 8.230 nan 0.000 0.433 9 A N -0.372 122.348 122.820 -0.167 0.000 1.883 9 A HA -0.182 4.131 4.320 -0.012 0.000 0.217 9 A C 2.472 180.026 177.584 -0.050 0.000 1.186 9 A CA 2.101 54.092 52.037 -0.077 0.000 0.624 9 A CB -1.247 17.741 19.000 -0.020 0.000 0.822 9 A HN 0.573 nan 8.150 nan 0.000 0.444 10 A N -0.250 122.551 122.820 -0.031 0.000 1.877 10 A HA 0.145 4.458 4.320 -0.012 0.000 0.216 10 A C 2.541 180.116 177.584 -0.014 0.000 1.186 10 A CA 2.264 54.294 52.037 -0.012 0.000 0.620 10 A CB -1.115 17.890 19.000 0.008 0.000 0.822 10 A HN 1.126 nan 8.150 nan 0.000 0.443 11 A N -0.538 122.281 122.820 -0.002 0.000 1.883 11 A HA -0.166 4.146 4.320 -0.012 0.000 0.217 11 A C 2.282 179.883 177.584 0.028 0.000 1.186 11 A CA 1.951 54.011 52.037 0.039 0.000 0.624 11 A CB -0.575 18.435 19.000 0.017 0.000 0.822 11 A HN 0.540 nan 8.150 nan 0.000 0.444 12 M N -1.100 118.439 119.600 -0.102 0.000 2.159 12 M HA -0.155 4.318 4.480 -0.012 0.000 0.263 12 M C 2.284 178.512 176.300 -0.120 0.000 1.063 12 M CA 1.987 57.192 55.300 -0.158 0.000 1.110 12 M CB -0.277 32.195 32.600 -0.213 0.000 1.374 12 M HN 0.464 nan 8.290 nan 0.000 0.411 13 K N 0.393 120.748 120.400 -0.074 0.000 2.025 13 K HA -0.172 4.140 4.320 -0.012 0.000 0.207 13 K C 2.188 178.746 176.600 -0.071 0.000 1.049 13 K CA 1.236 57.490 56.287 -0.055 0.000 0.933 13 K CB -0.107 32.378 32.500 -0.025 0.000 0.714 13 K HN 0.151 nan 8.250 nan 0.000 0.438 14 R N -0.073 120.374 120.500 -0.089 0.000 2.105 14 R HA -0.170 4.163 4.340 -0.012 0.000 0.239 14 R C 1.057 177.205 176.300 -0.255 0.000 1.135 14 R CA 1.958 57.954 56.100 -0.172 0.000 0.967 14 R CB -0.223 29.947 30.300 -0.217 0.000 0.861 14 R HN 0.409 nan 8.270 nan 0.000 0.442 15 H N -1.765 117.230 119.070 -0.125 0.000 2.533 15 H HA 0.198 4.746 4.556 -0.014 0.000 0.271 15 H C 0.763 175.972 175.328 -0.198 0.000 1.000 15 H CA 0.614 56.567 56.048 -0.157 0.000 1.149 15 H CB 0.835 30.480 29.762 -0.195 0.000 1.375 15 H HN 0.591 nan 8.280 nan 0.000 0.582 16 G N 0.432 109.180 108.800 -0.087 0.000 2.132 16 G HA2 -0.263 3.690 3.960 -0.012 0.000 0.228 16 G HA3 -0.263 3.690 3.960 -0.012 0.000 0.228 16 G C 0.900 175.719 174.900 -0.135 0.000 1.000 16 G CA 0.315 45.368 45.100 -0.078 0.000 0.693 16 G HN 0.422 nan 8.290 nan 0.000 0.515 17 L N -0.062 120.991 121.223 -0.283 0.000 2.341 17 L HA 0.135 4.467 4.340 -0.012 0.000 0.214 17 L C 1.334 178.127 176.870 -0.129 0.000 1.115 17 L CA 0.462 54.998 54.840 -0.507 0.000 0.820 17 L CB -0.080 41.339 42.059 -1.066 0.000 0.944 17 L HN 0.261 nan 8.230 nan 0.000 0.452 18 D N 1.420 121.820 120.400 0.000 0.000 2.389 18 D HA -0.072 4.561 4.640 -0.012 0.000 0.263 18 D C 0.516 176.924 176.300 0.180 0.000 1.255 18 D CA 0.464 54.543 54.000 0.131 0.000 0.914 18 D CB 0.106 40.954 40.800 0.079 0.000 1.116 18 D HN 0.100 nan 8.370 nan 0.000 0.502 19 N N 2.354 121.211 118.700 0.263 0.000 2.800 19 N HA -0.310 4.423 4.740 -0.012 0.000 0.250 19 N C -0.589 175.061 175.510 0.234 0.000 1.078 19 N CA 0.365 53.543 53.050 0.212 0.000 0.804 19 N CB -1.948 36.602 38.487 0.105 0.000 1.135 19 N HN 0.548 nan 8.380 nan 0.000 0.565 20 Y N 2.562 123.010 120.300 0.248 0.000 2.544 20 Y HA 0.056 4.600 4.550 -0.011 0.000 0.330 20 Y C 1.334 177.438 175.900 0.340 0.000 1.136 20 Y CA 0.362 58.586 58.100 0.206 0.000 1.417 20 Y CB 0.475 38.974 38.460 0.064 0.000 1.229 20 Y HN 0.026 nan 8.280 nan 0.000 0.532 21 R N 4.030 124.365 120.500 -0.275 0.000 3.610 21 R HA -0.227 4.105 4.340 -0.012 0.000 0.274 21 R C 0.978 177.284 176.300 0.011 0.000 1.123 21 R CA 1.047 57.111 56.100 -0.061 0.000 0.747 21 R CB -2.172 28.221 30.300 0.156 0.000 1.149 21 R HN 1.404 nan 8.270 nan 0.000 0.471 22 G N -1.521 107.262 108.800 -0.028 0.000 2.159 22 G HA2 -0.362 3.591 3.960 -0.012 0.000 0.256 22 G HA3 -0.362 3.591 3.960 -0.012 0.000 0.256 22 G C -0.273 174.488 174.900 -0.232 0.000 0.977 22 G CA 0.403 45.415 45.100 -0.147 0.000 0.652 22 G HN 0.381 nan 8.290 nan 0.000 0.531 23 Y N 2.339 122.699 120.300 0.100 0.000 2.434 23 Y HA 0.522 5.064 4.550 -0.012 0.000 0.341 23 Y C 1.229 177.230 175.900 0.168 0.000 0.965 23 Y CA -0.294 57.823 58.100 0.028 0.000 1.205 23 Y CB 1.081 39.388 38.460 -0.254 0.000 1.121 23 Y HN 0.387 nan 8.280 nan 0.000 0.507 24 S N 2.473 118.298 115.700 0.208 0.000 2.566 24 S HA -0.048 4.415 4.470 -0.012 0.000 0.280 24 S C 1.249 176.033 174.600 0.307 0.000 1.343 24 S CA -0.724 57.607 58.200 0.219 0.000 1.036 24 S CB 0.738 64.027 63.200 0.148 0.000 0.866 24 S HN 0.777 nan 8.310 nan 0.000 0.526 25 L N 3.398 124.801 121.223 0.299 0.000 2.051 25 L HA -0.008 4.325 4.340 -0.012 0.000 0.214 25 L C 2.479 179.509 176.870 0.268 0.000 1.076 25 L CA 2.566 57.596 54.840 0.316 0.000 0.758 25 L CB -1.529 40.635 42.059 0.176 0.000 0.890 25 L HN 1.025 nan 8.230 nan 0.000 0.433 26 G N -0.928 108.005 108.800 0.222 0.000 2.469 26 G HA2 -0.344 3.609 3.960 -0.012 0.000 0.220 26 G HA3 -0.344 3.609 3.960 -0.012 0.000 0.220 26 G C 1.495 176.499 174.900 0.174 0.000 1.136 26 G CA 0.957 46.202 45.100 0.243 0.000 0.759 26 G HN 0.518 nan 8.290 nan 0.000 0.562 27 N N 0.197 118.973 118.700 0.126 0.000 2.120 27 N HA -0.127 4.606 4.740 -0.012 0.000 0.188 27 N C 2.018 177.405 175.510 -0.205 0.000 1.024 27 N CA 1.371 54.439 53.050 0.029 0.000 0.852 27 N CB -0.303 38.148 38.487 -0.060 0.000 1.003 27 N HN 0.608 nan 8.380 nan 0.000 0.424 28 W N 1.178 122.416 121.300 -0.102 0.000 2.381 28 W HA -0.043 4.610 4.660 -0.012 0.000 0.301 28 W C 2.404 178.786 176.519 -0.230 0.000 1.205 28 W CA 0.087 57.282 57.345 -0.250 0.000 1.285 28 W CB -0.726 28.598 29.460 -0.228 0.000 1.133 28 W HN -0.193 nan 8.180 nan 0.000 0.521 29 V N -0.372 119.583 119.914 0.067 0.000 2.358 29 V HA -0.339 3.773 4.120 -0.012 0.000 0.246 29 V C 2.215 178.152 176.094 -0.262 0.000 1.047 29 V CA 1.736 64.040 62.300 0.007 0.000 1.035 29 V CB -1.227 30.657 31.823 0.103 0.000 0.658 29 V HN 0.430 nan 8.190 nan 0.000 0.452 30 c N 0.377 118.639 118.600 -0.565 0.000 2.413 30 c HA -0.178 4.384 4.570 -0.012 0.000 0.276 30 c C 3.100 176.848 174.090 -0.571 0.000 1.236 30 c CA 1.073 56.751 56.329 -1.085 0.000 1.735 30 c CB -1.242 40.826 42.510 -0.737 0.000 2.031 30 c HN 0.595 nan 8.230 nan 0.000 0.474 31 A N 0.398 123.069 122.820 -0.247 0.000 1.865 31 A HA 0.038 4.351 4.320 -0.012 0.000 0.217 31 A C 2.506 179.964 177.584 -0.210 0.000 1.191 31 A CA 2.544 54.483 52.037 -0.164 0.000 0.623 31 A CB -1.339 17.448 19.000 -0.355 0.000 0.826 31 A HN 0.903 nan 8.150 nan 0.000 0.444 32 A N -0.199 122.501 122.820 -0.201 0.000 1.908 32 A HA -0.187 4.125 4.320 -0.012 0.000 0.218 32 A C 2.060 179.471 177.584 -0.287 0.000 1.181 32 A CA 2.530 54.500 52.037 -0.113 0.000 0.627 32 A CB -0.451 18.584 19.000 0.060 0.000 0.818 32 A HN 0.504 nan 8.150 nan 0.000 0.445 33 K N -0.480 119.544 120.400 -0.625 0.000 2.009 33 K HA -0.136 4.176 4.320 -0.012 0.000 0.210 33 K C 1.342 177.458 176.600 -0.807 0.000 1.049 33 K CA 2.046 57.595 56.287 -1.230 0.000 0.929 33 K CB -0.696 30.805 32.500 -1.665 0.000 0.714 33 K HN 0.358 nan 8.250 nan 0.000 0.440 34 F N 1.252 121.000 119.950 -0.337 0.000 2.456 34 F HA 0.096 4.617 4.527 -0.010 0.000 0.298 34 F C 2.143 177.877 175.800 -0.109 0.000 1.104 34 F CA 0.659 58.548 58.000 -0.186 0.000 1.435 34 F CB -0.220 38.696 39.000 -0.140 0.000 1.078 34 F HN 0.102 nan 8.300 nan 0.000 0.546 35 E N -0.193 120.031 120.200 0.040 0.000 2.046 35 E HA -0.090 4.253 4.350 -0.012 0.000 0.190 35 E C 2.053 178.669 176.600 0.027 0.000 0.982 35 E CA 1.739 58.178 56.400 0.065 0.000 0.800 35 E CB -0.344 29.405 29.700 0.081 0.000 0.756 35 E HN 0.415 nan 8.360 nan 0.000 0.449 36 S N -1.000 114.679 115.700 -0.035 0.000 2.728 36 S HA 0.093 4.555 4.470 -0.012 0.000 0.257 36 S C 0.527 175.088 174.600 -0.065 0.000 1.060 36 S CA 0.207 58.397 58.200 -0.016 0.000 1.126 36 S CB 0.283 63.501 63.200 0.030 0.000 1.099 36 S HN 0.059 nan 8.310 nan 0.000 0.617 37 N N 1.104 119.670 118.700 -0.223 0.000 2.725 37 N HA -0.217 4.515 4.740 -0.012 0.000 0.249 37 N C -0.526 174.867 175.510 -0.195 0.000 1.103 37 N CA 0.956 53.796 53.050 -0.349 0.000 0.707 37 N CB -2.276 36.125 38.487 -0.144 0.000 1.043 37 N HN 0.598 nan 8.380 nan 0.000 0.553 38 F N -3.682 116.261 119.950 -0.011 0.000 2.926 38 F HA -0.244 4.275 4.527 -0.013 0.000 0.288 38 F C 0.673 176.544 175.800 0.119 0.000 0.756 38 F CA 0.585 58.605 58.000 0.033 0.000 1.292 38 F CB -2.105 36.942 39.000 0.078 0.000 1.482 38 F HN 0.386 nan 8.300 nan 0.000 0.400 39 N N 0.832 119.666 118.700 0.223 0.000 2.469 39 N HA 0.299 5.031 4.740 -0.012 0.000 0.253 39 N C 1.172 176.782 175.510 0.167 0.000 0.970 39 N CA 0.540 53.702 53.050 0.187 0.000 0.940 39 N CB 1.254 39.809 38.487 0.114 0.000 1.128 39 N HN 0.206 nan 8.380 nan 0.000 0.503 40 T N 0.881 115.557 114.554 0.204 0.000 2.849 40 T HA -0.164 4.178 4.350 -0.012 0.000 0.270 40 T C 0.948 175.725 174.700 0.129 0.000 1.066 40 T CA 1.288 63.488 62.100 0.166 0.000 1.130 40 T CB -0.101 68.884 68.868 0.194 0.000 0.864 40 T HN 0.593 nan 8.240 nan 0.000 0.481 41 Q N 0.925 120.793 119.800 0.113 0.000 2.320 41 Q HA 0.472 4.804 4.340 -0.012 0.000 0.201 41 Q C 0.727 176.779 176.000 0.087 0.000 0.910 41 Q CA -0.204 55.659 55.803 0.100 0.000 0.946 41 Q CB 0.113 28.898 28.738 0.080 0.000 1.062 41 Q HN 0.699 nan 8.270 nan 0.000 0.503 42 A N 1.923 124.791 122.820 0.080 0.000 2.524 42 A HA 0.223 4.536 4.320 -0.012 0.000 0.250 42 A C 0.453 178.048 177.584 0.018 0.000 1.078 42 A CA 0.291 52.356 52.037 0.047 0.000 0.761 42 A CB 0.014 19.042 19.000 0.047 0.000 1.012 42 A HN 0.237 nan 8.150 nan 0.000 0.500 43 T N 0.489 115.023 114.554 -0.034 0.000 2.893 43 T HA 0.701 5.044 4.350 -0.012 0.000 0.291 43 T C -0.778 173.844 174.700 -0.131 0.000 1.028 43 T CA -0.950 61.056 62.100 -0.158 0.000 0.995 43 T CB 1.366 70.121 68.868 -0.187 0.000 1.051 43 T HN 0.594 nan 8.240 nan 0.000 0.470 44 N N 0.393 118.985 118.700 -0.180 0.000 2.478 44 N HA 0.464 5.196 4.740 -0.012 0.000 0.291 44 N C -1.228 174.210 175.510 -0.119 0.000 1.090 44 N CA -0.804 52.184 53.050 -0.104 0.000 0.911 44 N CB 2.091 40.548 38.487 -0.049 0.000 1.546 44 N HN 0.572 nan 8.380 nan 0.000 0.500 45 R N 1.438 121.887 120.500 -0.085 0.000 2.438 45 R HA 0.279 4.612 4.340 -0.012 0.000 0.287 45 R C -0.674 175.606 176.300 -0.035 0.000 1.077 45 R CA -0.030 56.032 56.100 -0.063 0.000 1.034 45 R CB 0.141 30.416 30.300 -0.041 0.000 0.993 45 R HN 0.588 nan 8.270 nan 0.000 0.459 46 N N 0.193 118.879 118.700 -0.024 0.000 2.495 46 N HA 0.115 4.847 4.740 -0.012 0.000 0.280 46 N C 0.656 176.163 175.510 -0.006 0.000 1.168 46 N CA -0.176 52.869 53.050 -0.007 0.000 0.978 46 N CB 1.339 39.829 38.487 0.005 0.000 1.191 46 N HN 0.718 nan 8.380 nan 0.000 0.497 47 T N -2.621 111.932 114.554 -0.001 0.000 2.849 47 T HA -0.215 4.127 4.350 -0.012 0.000 0.270 47 T C 1.102 175.799 174.700 -0.006 0.000 1.066 47 T CA 1.356 63.455 62.100 -0.002 0.000 1.130 47 T CB -0.340 68.529 68.868 0.001 0.000 0.864 47 T HN 0.699 nan 8.240 nan 0.000 0.481 48 D N 1.075 121.471 120.400 -0.006 0.000 2.349 48 D HA 0.198 4.830 4.640 -0.012 0.000 0.224 48 D C 1.706 177.992 176.300 -0.024 0.000 1.029 48 D CA 0.716 54.707 54.000 -0.015 0.000 0.879 48 D CB -0.692 40.099 40.800 -0.016 0.000 0.906 48 D HN 0.635 nan 8.370 nan 0.000 0.528 49 G N 0.156 108.945 108.800 -0.018 0.000 2.234 49 G HA2 -0.298 3.654 3.960 -0.012 0.000 0.235 49 G HA3 -0.298 3.654 3.960 -0.012 0.000 0.235 49 G C 0.519 175.411 174.900 -0.013 0.000 0.997 49 G CA 0.437 45.527 45.100 -0.017 0.000 0.623 49 G HN 0.813 nan 8.290 nan 0.000 0.514 50 S N -0.201 115.489 115.700 -0.016 0.000 2.617 50 S HA 0.669 5.132 4.470 -0.012 0.000 0.259 50 S C 0.069 174.675 174.600 0.010 0.000 1.301 50 S CA 0.892 59.095 58.200 0.005 0.000 0.984 50 S CB 1.714 64.912 63.200 -0.003 0.000 0.954 50 S HN 0.817 nan 8.310 nan 0.000 0.572 51 T N 1.108 115.685 114.554 0.038 0.000 2.893 51 T HA 0.469 4.812 4.350 -0.012 0.000 0.293 51 T C -1.618 172.993 174.700 -0.147 0.000 1.027 51 T CA -0.712 61.316 62.100 -0.120 0.000 0.988 51 T CB 1.456 70.177 68.868 -0.245 0.000 1.043 51 T HN 0.603 nan 8.240 nan 0.000 0.461 52 D N 1.459 121.715 120.400 -0.240 0.000 2.210 52 D HA 0.445 5.078 4.640 -0.012 0.000 0.249 52 D C -0.951 175.155 176.300 -0.324 0.000 1.078 52 D CA 0.092 54.024 54.000 -0.113 0.000 0.875 52 D CB 0.828 41.625 40.800 -0.005 0.000 1.175 52 D HN 0.414 nan 8.370 nan 0.000 0.440 53 Y N 0.374 120.732 120.300 0.098 0.000 2.391 53 Y HA 0.536 5.078 4.550 -0.014 0.000 0.341 53 Y C 1.021 176.971 175.900 0.083 0.000 0.965 53 Y CA -0.458 57.691 58.100 0.081 0.000 1.067 53 Y CB 2.233 40.737 38.460 0.074 0.000 1.199 53 Y HN 0.636 nan 8.280 nan 0.000 0.450 54 G N 1.717 110.641 108.800 0.207 0.000 2.660 54 G HA2 -0.266 3.686 3.960 -0.012 0.000 0.247 54 G HA3 -0.266 3.686 3.960 -0.012 0.000 0.247 54 G C 0.411 175.377 174.900 0.109 0.000 1.328 54 G CA -0.203 44.987 45.100 0.151 0.000 0.884 54 G HN 0.790 nan 8.290 nan 0.000 0.531 55 I N -0.245 120.370 120.570 0.075 0.000 2.423 55 I HA 0.011 4.173 4.170 -0.012 0.000 0.254 55 I C 1.973 178.108 176.117 0.030 0.000 1.151 55 I CA 1.571 62.897 61.300 0.044 0.000 1.421 55 I CB -0.100 37.887 38.000 -0.022 0.000 1.079 55 I HN 0.364 nan 8.210 nan 0.000 0.431 56 L N 0.218 121.479 121.223 0.064 0.000 2.910 56 L HA 0.208 4.541 4.340 -0.012 0.000 0.252 56 L C 0.057 177.126 176.870 0.332 0.000 1.195 56 L CA -0.188 54.723 54.840 0.118 0.000 1.003 56 L CB 0.222 42.315 42.059 0.056 0.000 1.328 56 L HN 0.131 nan 8.230 nan 0.000 0.540 57 Q N 1.143 121.078 119.800 0.226 0.000 2.443 57 Q HA -0.189 4.144 4.340 -0.012 0.000 0.337 57 Q C -0.121 176.030 176.000 0.252 0.000 1.401 57 Q CA 0.988 56.918 55.803 0.212 0.000 0.943 57 Q CB -1.585 27.261 28.738 0.180 0.000 1.177 57 Q HN 0.517 nan 8.270 nan 0.000 0.394 58 I N 1.060 121.791 120.570 0.269 0.000 2.496 58 I HA 0.056 4.218 4.170 -0.012 0.000 0.285 58 I C 1.312 177.632 176.117 0.340 0.000 1.080 58 I CA 0.041 61.489 61.300 0.247 0.000 1.404 58 I CB 0.539 38.653 38.000 0.190 0.000 1.403 58 I HN 0.183 nan 8.210 nan 0.000 0.539 59 N N 3.765 122.702 118.700 0.394 0.000 2.518 59 N HA 0.032 4.765 4.740 -0.012 0.000 0.283 59 N C 0.888 176.614 175.510 0.361 0.000 1.119 59 N CA -0.160 53.108 53.050 0.363 0.000 0.983 59 N CB 1.344 40.025 38.487 0.323 0.000 1.139 59 N HN 0.698 nan 8.380 nan 0.000 0.465 60 S N 2.917 118.779 115.700 0.270 0.000 2.562 60 S HA -0.031 4.431 4.470 -0.012 0.000 0.221 60 S C 1.672 176.264 174.600 -0.013 0.000 0.975 60 S CA 0.148 58.453 58.200 0.175 0.000 0.918 60 S CB 0.068 63.415 63.200 0.246 0.000 0.772 60 S HN 0.699 nan 8.310 nan 0.000 0.531 61 R N -0.176 120.258 120.500 -0.110 0.000 2.093 61 R HA 0.114 4.447 4.340 -0.012 0.000 0.224 61 R C 1.287 177.153 176.300 -0.723 0.000 1.101 61 R CA 1.402 57.245 56.100 -0.427 0.000 0.979 61 R CB -0.121 29.866 30.300 -0.522 0.000 0.877 61 R HN 0.590 nan 8.270 nan 0.000 0.441 62 W N -2.374 118.712 121.300 -0.356 0.000 2.777 62 W HA 0.213 4.865 4.660 -0.013 0.000 0.260 62 W C 1.140 177.281 176.519 -0.629 0.000 1.194 62 W CA -0.519 56.382 57.345 -0.739 0.000 1.447 62 W CB 0.020 28.608 29.460 -1.455 0.000 1.009 62 W HN 0.028 nan 8.180 nan 0.000 0.613 63 W N -0.690 120.724 121.300 0.190 0.000 2.792 63 W HA 0.239 4.891 4.660 -0.012 0.000 0.262 63 W C 0.625 177.181 176.519 0.061 0.000 1.212 63 W CA -0.030 57.391 57.345 0.127 0.000 1.433 63 W CB -0.066 29.462 29.460 0.112 0.000 1.004 63 W HN -0.336 nan 8.180 nan 0.000 0.608 64 c N -0.509 118.218 118.600 0.213 0.000 3.090 64 c HA 0.642 5.204 4.570 -0.012 0.000 0.305 64 c C -0.606 173.486 174.090 0.003 0.000 1.292 64 c CA -1.349 55.029 56.329 0.081 0.000 1.482 64 c CB 0.901 43.429 42.510 0.029 0.000 1.897 64 c HN 0.161 nan 8.230 nan 0.000 0.469 65 N N 1.079 119.756 118.700 -0.038 0.000 2.419 65 N HA 0.440 5.173 4.740 -0.012 0.000 0.264 65 N C 0.164 175.617 175.510 -0.094 0.000 1.031 65 N CA 0.001 53.019 53.050 -0.054 0.000 0.951 65 N CB 0.965 39.427 38.487 -0.041 0.000 1.101 65 N HN 0.863 nan 8.380 nan 0.000 0.488 66 D N 2.106 122.466 120.400 -0.067 0.000 2.469 66 D HA 0.186 4.819 4.640 -0.012 0.000 0.215 66 D C 1.045 177.339 176.300 -0.012 0.000 1.154 66 D CA 0.104 54.069 54.000 -0.059 0.000 0.832 66 D CB -0.429 40.374 40.800 0.004 0.000 1.008 66 D HN 0.676 nan 8.370 nan 0.000 0.506 67 G N 2.075 110.864 108.800 -0.019 0.000 2.175 67 G HA2 -0.392 3.560 3.960 -0.012 0.000 0.265 67 G HA3 -0.392 3.560 3.960 -0.012 0.000 0.265 67 G C 0.848 175.744 174.900 -0.006 0.000 0.979 67 G CA 0.669 45.760 45.100 -0.014 0.000 0.663 67 G HN 0.676 nan 8.290 nan 0.000 0.533 68 R N -1.401 119.102 120.500 0.004 0.000 2.569 68 R HA 0.377 4.710 4.340 -0.012 0.000 0.422 68 R C -0.314 175.984 176.300 -0.003 0.000 0.980 68 R CA 0.244 56.348 56.100 0.006 0.000 1.164 68 R CB -0.041 30.273 30.300 0.023 0.000 1.520 68 R HN 0.149 nan 8.270 nan 0.000 0.567 69 T N 3.095 117.637 114.554 -0.019 0.000 3.053 69 T HA 0.352 4.694 4.350 -0.012 0.000 0.363 69 T C -2.618 172.034 174.700 -0.079 0.000 1.239 69 T CA -1.611 60.463 62.100 -0.044 0.000 1.071 69 T CB 1.519 70.360 68.868 -0.044 0.000 1.089 69 T HN 0.007 nan 8.240 nan 0.000 0.527 70 P HA 0.201 nan 4.420 nan 0.000 0.264 70 P C 1.087 178.313 177.300 -0.122 0.000 1.183 70 P CA 0.829 63.880 63.100 -0.082 0.000 0.763 70 P CB 0.275 31.936 31.700 -0.065 0.000 0.807 71 G N 1.680 110.406 108.800 -0.124 0.000 2.198 71 G HA2 -0.214 3.739 3.960 -0.012 0.000 0.260 71 G HA3 -0.214 3.739 3.960 -0.012 0.000 0.260 71 G C 0.285 175.035 174.900 -0.251 0.000 1.025 71 G CA 0.318 45.323 45.100 -0.158 0.000 0.769 71 G HN 0.800 nan 8.290 nan 0.000 0.507 72 S N -1.461 114.091 115.700 -0.247 0.000 2.687 72 S HA 0.877 5.340 4.470 -0.012 0.000 0.283 72 S C 0.330 174.759 174.600 -0.284 0.000 1.170 72 S CA -0.645 57.346 58.200 -0.348 0.000 1.008 72 S CB 2.259 65.304 63.200 -0.258 0.000 1.026 72 S HN 0.523 nan 8.310 nan 0.000 0.541 73 R N 0.336 120.634 120.500 -0.337 0.000 2.810 73 R HA 0.572 4.904 4.340 -0.012 0.000 0.245 73 R C -0.527 175.713 176.300 -0.101 0.000 1.168 73 R CA -0.688 55.311 56.100 -0.168 0.000 1.096 73 R CB 0.428 30.678 30.300 -0.084 0.000 1.259 73 R HN 0.725 nan 8.270 nan 0.000 0.518 74 N N 0.678 119.361 118.700 -0.029 0.000 2.703 74 N HA 0.155 4.888 4.740 -0.012 0.000 0.283 74 N C -0.287 175.268 175.510 0.074 0.000 1.851 74 N CA 0.035 53.100 53.050 0.024 0.000 0.826 74 N CB 0.237 38.728 38.487 0.007 0.000 1.239 74 N HN 0.569 nan 8.380 nan 0.000 0.495 75 L N -0.632 120.657 121.223 0.110 0.000 2.201 75 L HA -0.038 4.294 4.340 -0.012 0.000 0.212 75 L C 1.449 178.463 176.870 0.240 0.000 1.105 75 L CA 0.855 55.795 54.840 0.166 0.000 0.775 75 L CB -0.131 42.009 42.059 0.134 0.000 0.913 75 L HN 0.441 nan 8.230 nan 0.000 0.440 76 c N -0.514 118.257 118.600 0.285 0.000 2.576 76 c HA 0.033 4.595 4.570 -0.012 0.000 0.267 76 c C 1.368 175.520 174.090 0.105 0.000 1.364 76 c CA -0.269 56.175 56.329 0.192 0.000 1.723 76 c CB -2.001 40.622 42.510 0.188 0.000 1.778 76 c HN 0.677 nan 8.230 nan 0.000 0.572 77 N N 1.104 119.857 118.700 0.089 0.000 2.727 77 N HA -0.199 4.533 4.740 -0.012 0.000 0.251 77 N C -0.660 174.867 175.510 0.029 0.000 1.040 77 N CA 0.592 53.671 53.050 0.049 0.000 0.712 77 N CB -0.838 37.675 38.487 0.043 0.000 0.912 77 N HN 0.774 nan 8.380 nan 0.000 0.545 78 I N -3.442 117.143 120.570 0.024 0.000 2.827 78 I HA 0.625 4.788 4.170 -0.012 0.000 0.298 78 I C -2.814 173.287 176.117 -0.026 0.000 1.235 78 I CA -2.200 59.099 61.300 -0.000 0.000 1.021 78 I CB 2.330 40.330 38.000 0.001 0.000 1.259 78 I HN -0.222 nan 8.210 nan 0.000 0.427 79 P HA 0.144 nan 4.420 nan 0.000 0.271 79 P C 0.531 177.741 177.300 -0.150 0.000 1.216 79 P CA -0.181 62.866 63.100 -0.088 0.000 0.776 79 P CB 1.225 32.882 31.700 -0.072 0.000 0.881 80 c N 1.671 120.103 118.600 -0.279 0.000 2.411 80 c HA -0.145 4.417 4.570 -0.012 0.000 0.279 80 c C 2.966 176.785 174.090 -0.451 0.000 1.288 80 c CA 1.828 57.829 56.329 -0.546 0.000 1.764 80 c CB -1.929 39.813 42.510 -1.281 0.000 1.974 80 c HN 0.725 nan 8.230 nan 0.000 0.498 81 S N 2.020 117.549 115.700 -0.284 0.000 2.419 81 S HA -0.158 4.304 4.470 -0.012 0.000 0.235 81 S C 1.926 176.494 174.600 -0.052 0.000 1.019 81 S CA 1.410 59.542 58.200 -0.112 0.000 0.982 81 S CB -0.551 62.614 63.200 -0.058 0.000 0.789 81 S HN 0.669 nan 8.310 nan 0.000 0.490 82 A N 1.781 124.563 122.820 -0.063 0.000 2.024 82 A HA 0.131 4.444 4.320 -0.012 0.000 0.220 82 A C 2.140 179.716 177.584 -0.014 0.000 1.164 82 A CA 1.305 53.323 52.037 -0.031 0.000 0.643 82 A CB -0.777 18.203 19.000 -0.034 0.000 0.806 82 A HN 0.607 nan 8.150 nan 0.000 0.451 83 L N -0.862 120.355 121.223 -0.011 0.000 2.599 83 L HA 0.080 4.413 4.340 -0.012 0.000 0.230 83 L C 1.397 178.315 176.870 0.081 0.000 1.141 83 L CA 0.145 55.007 54.840 0.037 0.000 0.877 83 L CB -0.143 41.964 42.059 0.080 0.000 1.009 83 L HN 0.348 nan 8.230 nan 0.000 0.447 84 L N -1.974 119.296 121.223 0.078 0.000 2.640 84 L HA 0.166 4.499 4.340 -0.012 0.000 0.230 84 L C 1.306 178.224 176.870 0.080 0.000 1.123 84 L CA -0.170 54.731 54.840 0.102 0.000 0.900 84 L CB 0.164 42.295 42.059 0.120 0.000 1.146 84 L HN 0.046 nan 8.230 nan 0.000 0.484 85 S N 0.327 116.062 115.700 0.058 0.000 2.563 85 S HA -0.038 4.424 4.470 -0.012 0.000 0.284 85 S C 1.606 176.255 174.600 0.082 0.000 1.331 85 S CA 0.301 58.532 58.200 0.051 0.000 1.047 85 S CB 0.968 64.186 63.200 0.029 0.000 0.859 85 S HN 0.434 nan 8.310 nan 0.000 0.514 86 S N 2.286 118.028 115.700 0.069 0.000 2.419 86 S HA -0.126 4.337 4.470 -0.012 0.000 0.235 86 S C 0.542 175.229 174.600 0.145 0.000 1.019 86 S CA 0.900 59.151 58.200 0.086 0.000 0.982 86 S CB -0.378 62.825 63.200 0.004 0.000 0.789 86 S HN 0.814 nan 8.310 nan 0.000 0.490 87 D N 1.898 122.352 120.400 0.090 0.000 2.325 87 D HA 0.161 4.793 4.640 -0.012 0.000 0.251 87 D C 0.959 177.265 176.300 0.011 0.000 1.196 87 D CA -0.639 53.407 54.000 0.077 0.000 0.866 87 D CB 0.717 41.545 40.800 0.047 0.000 1.101 87 D HN 0.502 nan 8.370 nan 0.000 0.476 88 I N 0.997 121.534 120.570 -0.055 0.000 3.735 88 I HA 0.019 4.181 4.170 -0.012 0.000 0.310 88 I C 1.122 177.011 176.117 -0.379 0.000 1.270 88 I CA -0.260 60.918 61.300 -0.203 0.000 1.207 88 I CB -0.125 37.702 38.000 -0.288 0.000 1.013 88 I HN 0.090 nan 8.210 nan 0.000 0.452 89 T N 1.883 116.197 114.554 -0.400 0.000 2.635 89 T HA -0.232 4.111 4.350 -0.012 0.000 0.267 89 T C 2.171 176.735 174.700 -0.228 0.000 1.040 89 T CA 2.144 64.011 62.100 -0.389 0.000 1.156 89 T CB -0.328 68.464 68.868 -0.128 0.000 0.863 89 T HN 0.645 nan 8.240 nan 0.000 0.430 90 A N 1.244 123.981 122.820 -0.138 0.000 1.883 90 A HA -0.121 4.191 4.320 -0.012 0.000 0.217 90 A C 2.655 180.177 177.584 -0.103 0.000 1.186 90 A CA 2.117 54.099 52.037 -0.091 0.000 0.624 90 A CB -1.000 17.970 19.000 -0.051 0.000 0.822 90 A HN 0.441 nan 8.150 nan 0.000 0.444 91 S N -0.648 114.982 115.700 -0.116 0.000 2.368 91 S HA -0.126 4.337 4.470 -0.012 0.000 0.225 91 S C 1.919 176.412 174.600 -0.179 0.000 1.030 91 S CA 1.421 59.558 58.200 -0.105 0.000 0.999 91 S CB -0.435 62.711 63.200 -0.090 0.000 0.844 91 S HN 0.347 nan 8.310 nan 0.000 0.459 92 V N 2.807 122.553 119.914 -0.280 0.000 2.270 92 V HA -0.166 3.947 4.120 -0.012 0.000 0.245 92 V C 2.110 178.002 176.094 -0.336 0.000 1.043 92 V CA 1.656 63.732 62.300 -0.374 0.000 1.014 92 V CB -0.810 30.746 31.823 -0.445 0.000 0.645 92 V HN 0.406 nan 8.190 nan 0.000 0.447 93 N N -0.591 117.960 118.700 -0.249 0.000 2.149 93 N HA -0.189 4.544 4.740 -0.012 0.000 0.188 93 N C 1.814 177.230 175.510 -0.157 0.000 1.019 93 N CA 1.743 54.678 53.050 -0.193 0.000 0.857 93 N CB -0.924 37.493 38.487 -0.116 0.000 0.997 93 N HN 0.567 nan 8.380 nan 0.000 0.426 94 c N 0.763 119.287 118.600 -0.127 0.000 2.446 94 c HA 0.150 4.713 4.570 -0.012 0.000 0.277 94 c C 2.754 176.736 174.090 -0.179 0.000 1.275 94 c CA 0.936 57.201 56.329 -0.105 0.000 1.727 94 c CB -1.227 41.257 42.510 -0.043 0.000 2.010 94 c HN 0.476 nan 8.230 nan 0.000 0.486 95 A N 0.420 123.165 122.820 -0.125 0.000 1.940 95 A HA -0.224 4.089 4.320 -0.012 0.000 0.219 95 A C 2.185 179.747 177.584 -0.037 0.000 1.176 95 A CA 1.997 54.051 52.037 0.028 0.000 0.631 95 A CB -0.625 18.360 19.000 -0.026 0.000 0.814 95 A HN 0.771 nan 8.150 nan 0.000 0.446 96 K N -0.154 120.086 120.400 -0.266 0.000 2.063 96 K HA -0.174 4.138 4.320 -0.012 0.000 0.208 96 K C 2.073 178.681 176.600 0.014 0.000 1.048 96 K CA 1.757 57.863 56.287 -0.301 0.000 0.928 96 K CB -0.188 31.947 32.500 -0.609 0.000 0.713 96 K HN 0.489 nan 8.250 nan 0.000 0.442 97 K N 0.636 120.999 120.400 -0.062 0.000 2.026 97 K HA -0.103 4.210 4.320 -0.012 0.000 0.208 97 K C 2.178 178.691 176.600 -0.145 0.000 1.048 97 K CA 1.296 57.566 56.287 -0.028 0.000 0.929 97 K CB -0.213 32.291 32.500 0.005 0.000 0.713 97 K HN 0.119 nan 8.250 nan 0.000 0.439 98 I N 0.681 120.986 120.570 -0.442 0.000 2.142 98 I HA -0.254 3.909 4.170 -0.012 0.000 0.240 98 I C 2.391 178.367 176.117 -0.235 0.000 1.078 98 I CA 0.978 61.850 61.300 -0.713 0.000 1.343 98 I CB -0.320 37.023 38.000 -1.095 0.000 1.046 98 I HN -0.034 nan 8.210 nan 0.000 0.405 99 V N 0.098 120.040 119.914 0.047 0.000 2.913 99 V HA -0.197 3.916 4.120 -0.012 0.000 0.260 99 V C 2.130 178.323 176.094 0.166 0.000 1.098 99 V CA 1.999 64.412 62.300 0.188 0.000 1.121 99 V CB -0.151 31.946 31.823 0.458 0.000 0.714 99 V HN 0.381 nan 8.190 nan 0.000 0.487 100 S N -0.618 115.177 115.700 0.158 0.000 2.593 100 S HA -0.044 4.419 4.470 -0.012 0.000 0.217 100 S C 1.413 176.063 174.600 0.083 0.000 0.966 100 S CA 0.666 58.945 58.200 0.133 0.000 0.914 100 S CB -0.093 63.201 63.200 0.157 0.000 0.776 100 S HN 0.680 nan 8.310 nan 0.000 0.523 101 D N 0.886 121.323 120.400 0.062 0.000 2.269 101 D HA 0.101 4.733 4.640 -0.012 0.000 0.208 101 D C 1.533 177.850 176.300 0.028 0.000 0.963 101 D CA 1.245 55.283 54.000 0.063 0.000 0.864 101 D CB 0.039 40.903 40.800 0.106 0.000 0.936 101 D HN 0.471 nan 8.370 nan 0.000 0.505 102 G N -0.661 108.155 108.800 0.027 0.000 3.675 102 G HA2 -0.187 3.766 3.960 -0.012 0.000 0.206 102 G HA3 -0.187 3.766 3.960 -0.012 0.000 0.206 102 G C 0.831 175.748 174.900 0.027 0.000 1.086 102 G CA -0.124 44.988 45.100 0.020 0.000 0.894 102 G HN 0.166 nan 8.290 nan 0.000 0.412 103 N N 2.033 120.742 118.700 0.014 0.000 2.235 103 N HA 0.356 5.088 4.740 -0.012 0.000 0.209 103 N C 1.520 177.052 175.510 0.036 0.000 1.122 103 N CA 1.256 54.322 53.050 0.027 0.000 0.845 103 N CB 1.103 39.595 38.487 0.008 0.000 1.004 103 N HN 1.133 nan 8.380 nan 0.000 0.499 104 G N 2.033 110.857 108.800 0.040 0.000 2.582 104 G HA2 -0.356 3.597 3.960 -0.012 0.000 0.288 104 G HA3 -0.356 3.597 3.960 -0.012 0.000 0.288 104 G C 0.790 175.557 174.900 -0.221 0.000 1.247 104 G CA 0.360 45.478 45.100 0.032 0.000 0.972 104 G HN 0.256 nan 8.290 nan 0.000 0.557 105 M N 1.598 120.781 119.600 -0.695 0.000 2.659 105 M HA 0.033 4.505 4.480 -0.012 0.000 0.243 105 M C 2.057 178.205 176.300 -0.252 0.000 1.111 105 M CA 0.511 55.251 55.300 -0.933 0.000 1.070 105 M CB -0.368 30.707 32.600 -2.541 0.000 1.525 105 M HN 0.487 nan 8.290 nan 0.000 0.517 106 N N 1.197 119.920 118.700 0.038 0.000 2.443 106 N HA -0.107 4.625 4.740 -0.012 0.000 0.184 106 N C 1.665 177.245 175.510 0.117 0.000 1.037 106 N CA 1.204 54.416 53.050 0.271 0.000 0.896 106 N CB -0.097 38.527 38.487 0.229 0.000 0.959 106 N HN 0.359 nan 8.380 nan 0.000 0.442 107 A N 0.678 123.463 122.820 -0.060 0.000 2.032 107 A HA -0.137 4.175 4.320 -0.012 0.000 0.221 107 A C 0.740 178.136 177.584 -0.313 0.000 1.165 107 A CA 0.713 52.586 52.037 -0.273 0.000 0.645 107 A CB -0.329 18.316 19.000 -0.591 0.000 0.807 107 A HN 0.322 nan 8.150 nan 0.000 0.453 108 W N 0.258 121.561 121.300 0.006 0.000 2.317 108 W HA 0.376 5.029 4.660 -0.012 0.000 0.327 108 W C 0.711 177.313 176.519 0.139 0.000 1.036 108 W CA -0.872 56.509 57.345 0.060 0.000 1.419 108 W CB 0.818 30.290 29.460 0.020 0.000 1.253 108 W HN -0.005 nan 8.180 nan 0.000 0.392 109 V N 3.813 123.867 119.914 0.234 0.000 2.332 109 V HA -0.351 3.761 4.120 -0.012 0.000 0.248 109 V C 2.309 178.500 176.094 0.162 0.000 1.055 109 V CA 2.741 65.141 62.300 0.167 0.000 1.038 109 V CB -0.873 31.009 31.823 0.099 0.000 0.651 109 V HN 0.677 nan 8.190 nan 0.000 0.450 110 A N -1.227 121.708 122.820 0.191 0.000 1.933 110 A HA -0.280 4.032 4.320 -0.012 0.000 0.218 110 A C 1.934 179.605 177.584 0.145 0.000 1.175 110 A CA 1.892 54.010 52.037 0.136 0.000 0.628 110 A CB -0.867 18.232 19.000 0.165 0.000 0.814 110 A HN 0.753 nan 8.150 nan 0.000 0.444 111 W N 0.641 121.987 121.300 0.076 0.000 2.354 111 W HA -0.210 4.442 4.660 -0.013 0.000 0.315 111 W C 2.427 178.955 176.519 0.014 0.000 1.206 111 W CA 2.201 59.553 57.345 0.011 0.000 1.290 111 W CB -0.258 29.173 29.460 -0.049 0.000 1.152 111 W HN 0.301 nan 8.180 nan 0.000 0.489 112 R N 0.216 120.784 120.500 0.114 0.000 2.091 112 R HA -0.211 4.121 4.340 -0.012 0.000 0.238 112 R C 1.814 177.966 176.300 -0.246 0.000 1.136 112 R CA 2.071 58.083 56.100 -0.147 0.000 0.959 112 R CB -0.638 29.723 30.300 0.100 0.000 0.856 112 R HN 0.173 nan 8.270 nan 0.000 0.437 113 N N -0.159 118.458 118.700 -0.137 0.000 2.416 113 N HA -0.032 4.700 4.740 -0.012 0.000 0.177 113 N C 0.958 176.346 175.510 -0.203 0.000 1.036 113 N CA 0.901 53.864 53.050 -0.144 0.000 0.901 113 N CB 0.274 38.706 38.487 -0.092 0.000 0.976 113 N HN 0.325 nan 8.380 nan 0.000 0.444 114 R N -1.802 118.551 120.500 -0.245 0.000 2.513 114 R HA 0.324 4.656 4.340 -0.012 0.000 0.245 114 R C 1.010 177.210 176.300 -0.167 0.000 0.908 114 R CA 0.053 55.987 56.100 -0.276 0.000 1.023 114 R CB 0.505 30.491 30.300 -0.524 0.000 1.338 114 R HN 0.112 nan 8.270 nan 0.000 0.575 115 c N 0.560 118.983 118.600 -0.296 0.000 2.426 115 c HA 0.192 4.755 4.570 -0.012 0.000 0.436 115 c C 0.967 174.759 174.090 -0.497 0.000 1.380 115 c CA -0.485 55.669 56.329 -0.293 0.000 2.446 115 c CB 0.103 42.425 42.510 -0.313 0.000 2.794 115 c HN 0.264 nan 8.230 nan 0.000 0.559 116 K N 1.340 121.108 120.400 -1.053 0.000 2.504 116 K HA 0.253 4.565 4.320 -0.012 0.000 0.278 116 K C 1.175 177.557 176.600 -0.363 0.000 1.025 116 K CA 1.287 56.993 56.287 -0.968 0.000 1.093 116 K CB -0.262 31.533 32.500 -1.176 0.000 0.873 116 K HN 0.679 nan 8.250 nan 0.000 0.483 117 G N 2.587 111.290 108.800 -0.162 0.000 2.189 117 G HA2 -0.329 3.623 3.960 -0.012 0.000 0.267 117 G HA3 -0.329 3.623 3.960 -0.012 0.000 0.267 117 G C 0.237 175.119 174.900 -0.030 0.000 0.975 117 G CA 0.881 45.944 45.100 -0.061 0.000 0.644 117 G HN 0.864 nan 8.290 nan 0.000 0.537 118 T N -2.453 112.088 114.554 -0.022 0.000 2.862 118 T HA 0.517 4.860 4.350 -0.012 0.000 0.276 118 T C 0.090 174.839 174.700 0.081 0.000 0.974 118 T CA 0.219 62.340 62.100 0.035 0.000 0.966 118 T CB 1.772 70.683 68.868 0.072 0.000 1.072 118 T HN 0.068 nan 8.240 nan 0.000 0.538 119 D N 1.029 121.481 120.400 0.087 0.000 2.545 119 D HA 0.112 4.745 4.640 -0.012 0.000 0.227 119 D C 1.577 177.974 176.300 0.161 0.000 1.150 119 D CA -0.334 53.720 54.000 0.090 0.000 1.046 119 D CB -0.445 40.380 40.800 0.043 0.000 1.098 119 D HN 0.511 nan 8.370 nan 0.000 0.502 120 V N 1.189 121.238 119.914 0.226 0.000 2.759 120 V HA -0.160 3.953 4.120 -0.012 0.000 0.256 120 V C 2.042 178.347 176.094 0.352 0.000 1.080 120 V CA 0.986 63.518 62.300 0.387 0.000 1.101 120 V CB -0.452 31.556 31.823 0.309 0.000 0.698 120 V HN 0.399 nan 8.190 nan 0.000 0.477 121 Q N 1.318 121.237 119.800 0.198 0.000 2.234 121 Q HA -0.170 4.163 4.340 -0.012 0.000 0.206 121 Q C 2.216 178.278 176.000 0.103 0.000 0.980 121 Q CA 2.036 57.926 55.803 0.146 0.000 0.869 121 Q CB -0.430 28.363 28.738 0.092 0.000 0.912 121 Q HN 0.757 nan 8.270 nan 0.000 0.436 122 A N -0.485 122.355 122.820 0.034 0.000 2.032 122 A HA -0.189 4.124 4.320 -0.012 0.000 0.221 122 A C 1.583 179.065 177.584 -0.171 0.000 1.165 122 A CA 1.267 53.231 52.037 -0.121 0.000 0.645 122 A CB -1.133 17.718 19.000 -0.249 0.000 0.807 122 A HN 0.568 nan 8.150 nan 0.000 0.453 123 W N -0.231 121.106 121.300 0.061 0.000 2.678 123 W HA 0.139 4.790 4.660 -0.014 0.000 0.256 123 W C 1.654 178.204 176.519 0.052 0.000 1.280 123 W CA 0.780 58.166 57.345 0.069 0.000 1.345 123 W CB -0.049 29.462 29.460 0.085 0.000 1.118 123 W HN 0.510 nan 8.180 nan 0.000 0.629 124 I N -0.632 120.062 120.570 0.207 0.000 4.154 124 I HA 0.310 4.473 4.170 -0.012 0.000 0.334 124 I C 1.067 177.225 176.117 0.067 0.000 1.371 124 I CA -0.675 60.703 61.300 0.129 0.000 1.110 124 I CB -0.494 37.581 38.000 0.125 0.000 1.085 124 I HN -0.247 nan 8.210 nan 0.000 0.398 125 R N 2.140 122.664 120.500 0.039 0.000 2.494 125 R HA 0.195 4.528 4.340 -0.012 0.000 0.291 125 R C 0.963 177.268 176.300 0.009 0.000 0.953 125 R CA 1.028 57.133 56.100 0.008 0.000 1.098 125 R CB -0.281 30.001 30.300 -0.030 0.000 0.911 125 R HN 0.508 nan 8.270 nan 0.000 0.407 126 G N 2.113 110.919 108.800 0.009 0.000 2.162 126 G HA2 -0.318 3.635 3.960 -0.012 0.000 0.260 126 G HA3 -0.318 3.635 3.960 -0.012 0.000 0.260 126 G C 0.009 174.916 174.900 0.012 0.000 0.976 126 G CA 0.141 45.245 45.100 0.007 0.000 0.655 126 G HN 0.747 nan 8.290 nan 0.000 0.533 127 c N 0.418 119.029 118.600 0.018 0.000 2.388 127 c HA 0.663 5.225 4.570 -0.012 0.000 0.362 127 c C 1.094 175.193 174.090 0.015 0.000 1.266 127 c CA -0.897 55.443 56.329 0.017 0.000 2.028 127 c CB 0.846 43.370 42.510 0.023 0.000 2.440 127 c HN 0.560 nan 8.230 nan 0.000 0.547 128 R N 2.151 122.657 120.500 0.010 0.000 2.296 128 R HA 0.468 4.800 4.340 -0.012 0.000 0.323 128 R C -0.580 175.725 176.300 0.008 0.000 1.067 128 R CA 0.034 56.139 56.100 0.008 0.000 0.946 128 R CB -0.043 30.260 30.300 0.005 0.000 0.991 128 R HN 0.532 nan 8.270 nan 0.000 0.448 129 L N 0.000 121.229 121.223 0.009 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.845 54.840 0.009 0.000 0.813 129 L CB 0.000 42.070 42.059 0.018 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502