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 2i6z_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 0.000 176.615 176.600 0.025 0.000 0.988 1 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 1 K CB 0.000 32.403 32.500 -0.162 0.000 1.064 2 V N 5.592 125.511 119.914 0.008 0.000 2.334 2 V HA 0.350 4.464 4.120 -0.010 0.000 0.267 2 V C -0.137 176.002 176.094 0.075 0.000 1.040 2 V CA -0.413 61.950 62.300 0.105 0.000 0.866 2 V CB -0.063 31.819 31.823 0.099 0.000 1.019 2 V HN 0.551 nan 8.190 nan 0.000 0.468 3 F N 2.904 122.902 119.950 0.080 0.000 2.459 3 F HA 0.488 5.018 4.527 0.006 0.000 0.346 3 F C 1.395 177.182 175.800 -0.022 0.000 1.128 3 F CA 0.657 58.652 58.000 -0.008 0.000 1.268 3 F CB 0.772 39.713 39.000 -0.100 0.000 1.161 3 F HN 0.545 nan 8.300 nan 0.000 0.583 4 G N 2.545 111.416 108.800 0.118 0.000 2.569 4 G HA2 0.138 4.092 3.960 -0.010 0.000 0.249 4 G HA3 0.138 4.092 3.960 -0.010 0.000 0.249 4 G C 0.826 175.647 174.900 -0.131 0.000 1.216 4 G CA -0.537 44.594 45.100 0.052 0.000 0.845 4 G HN 0.788 nan 8.290 nan 0.000 0.568 5 R N -0.021 120.409 120.500 -0.118 0.000 2.082 5 R HA -0.120 4.214 4.340 -0.010 0.000 0.234 5 R C 2.455 178.647 176.300 -0.182 0.000 1.136 5 R CA 2.071 58.017 56.100 -0.257 0.000 0.935 5 R CB -0.622 29.758 30.300 0.132 0.000 0.842 5 R HN 0.562 nan 8.270 nan 0.000 0.430 6 c N 0.538 119.109 118.600 -0.049 0.000 2.435 6 c HA -0.014 4.549 4.570 -0.010 0.000 0.279 6 c C 2.491 176.563 174.090 -0.030 0.000 1.321 6 c CA 0.458 56.771 56.329 -0.026 0.000 1.752 6 c CB -0.766 41.746 42.510 0.004 0.000 1.959 6 c HN 0.627 nan 8.230 nan 0.000 0.500 7 E N 0.561 120.759 120.200 -0.003 0.000 2.077 7 E HA -0.235 4.109 4.350 -0.010 0.000 0.193 7 E C 2.025 178.680 176.600 0.093 0.000 0.989 7 E CA 1.082 57.534 56.400 0.087 0.000 0.800 7 E CB -0.148 29.645 29.700 0.155 0.000 0.746 7 E HN 0.527 nan 8.360 nan 0.000 0.452 8 L N 0.535 121.708 121.223 -0.084 0.000 2.156 8 L HA -0.026 4.308 4.340 -0.010 0.000 0.208 8 L C 2.197 178.889 176.870 -0.296 0.000 1.095 8 L CA 1.766 56.346 54.840 -0.433 0.000 0.770 8 L CB -0.445 41.179 42.059 -0.725 0.000 0.914 8 L HN 0.137 nan 8.230 nan 0.000 0.439 9 A N -0.433 122.271 122.820 -0.192 0.000 1.908 9 A HA -0.158 4.156 4.320 -0.010 0.000 0.218 9 A C 2.453 179.992 177.584 -0.075 0.000 1.181 9 A CA 1.843 53.821 52.037 -0.099 0.000 0.627 9 A CB -1.125 17.851 19.000 -0.039 0.000 0.818 9 A HN 0.530 nan 8.150 nan 0.000 0.445 10 A N -0.267 122.518 122.820 -0.058 0.000 1.902 10 A HA 0.180 4.494 4.320 -0.010 0.000 0.217 10 A C 2.513 180.055 177.584 -0.069 0.000 1.181 10 A CA 2.108 54.118 52.037 -0.045 0.000 0.623 10 A CB -1.008 17.981 19.000 -0.018 0.000 0.818 10 A HN 1.054 nan 8.150 nan 0.000 0.443 11 A N -0.716 122.065 122.820 -0.065 0.000 1.898 11 A HA -0.080 4.234 4.320 -0.010 0.000 0.216 11 A C 2.264 179.820 177.584 -0.047 0.000 1.181 11 A CA 1.738 53.742 52.037 -0.055 0.000 0.620 11 A CB -0.521 18.478 19.000 -0.001 0.000 0.819 11 A HN 0.516 nan 8.150 nan 0.000 0.442 12 M N -0.844 118.684 119.600 -0.120 0.000 2.117 12 M HA -0.170 4.304 4.480 -0.010 0.000 0.262 12 M C 2.293 178.511 176.300 -0.137 0.000 1.065 12 M CA 2.091 57.298 55.300 -0.155 0.000 1.114 12 M CB -0.264 32.214 32.600 -0.204 0.000 1.361 12 M HN 0.497 nan 8.290 nan 0.000 0.408 13 K N 0.204 120.541 120.400 -0.104 0.000 2.026 13 K HA -0.168 4.146 4.320 -0.010 0.000 0.208 13 K C 2.188 178.729 176.600 -0.099 0.000 1.048 13 K CA 1.276 57.516 56.287 -0.079 0.000 0.929 13 K CB -0.108 32.363 32.500 -0.048 0.000 0.713 13 K HN 0.142 nan 8.250 nan 0.000 0.439 14 R N -0.273 120.140 120.500 -0.145 0.000 2.105 14 R HA -0.129 4.205 4.340 -0.010 0.000 0.239 14 R C 1.685 177.829 176.300 -0.260 0.000 1.135 14 R CA 1.390 57.362 56.100 -0.213 0.000 0.967 14 R CB -0.167 29.956 30.300 -0.295 0.000 0.861 14 R HN 0.446 nan 8.270 nan 0.000 0.442 15 H N -1.381 117.612 119.070 -0.128 0.000 2.547 15 H HA 0.090 4.639 4.556 -0.012 0.000 0.266 15 H C 1.001 176.213 175.328 -0.193 0.000 0.988 15 H CA 1.031 56.982 56.048 -0.161 0.000 1.147 15 H CB 0.596 30.236 29.762 -0.203 0.000 1.365 15 H HN 0.521 nan 8.280 nan 0.000 0.589 16 G N 0.798 109.550 108.800 -0.081 0.000 2.130 16 G HA2 -0.223 3.731 3.960 -0.010 0.000 0.216 16 G HA3 -0.223 3.731 3.960 -0.010 0.000 0.216 16 G C 1.037 175.854 174.900 -0.138 0.000 0.999 16 G CA 0.289 45.343 45.100 -0.076 0.000 0.686 16 G HN 0.401 nan 8.290 nan 0.000 0.515 17 L N -0.085 120.973 121.223 -0.275 0.000 2.341 17 L HA 0.146 4.480 4.340 -0.010 0.000 0.214 17 L C 1.376 178.145 176.870 -0.169 0.000 1.115 17 L CA 0.468 54.999 54.840 -0.516 0.000 0.820 17 L CB -0.067 41.382 42.059 -1.017 0.000 0.944 17 L HN 0.314 nan 8.230 nan 0.000 0.452 18 D N 1.199 121.589 120.400 -0.017 0.000 2.412 18 D HA -0.088 4.546 4.640 -0.010 0.000 0.257 18 D C 0.570 176.975 176.300 0.176 0.000 1.217 18 D CA 0.478 54.552 54.000 0.123 0.000 0.897 18 D CB 0.212 41.054 40.800 0.070 0.000 1.132 18 D HN 0.077 nan 8.370 nan 0.000 0.493 19 N N 2.137 120.992 118.700 0.258 0.000 2.828 19 N HA -0.309 4.425 4.740 -0.010 0.000 0.248 19 N C -0.647 175.000 175.510 0.230 0.000 1.044 19 N CA 0.420 53.594 53.050 0.206 0.000 0.851 19 N CB -1.993 36.557 38.487 0.106 0.000 1.136 19 N HN 0.554 nan 8.380 nan 0.000 0.572 20 Y N 2.475 122.914 120.300 0.231 0.000 2.544 20 Y HA 0.059 4.603 4.550 -0.009 0.000 0.330 20 Y C 1.389 177.488 175.900 0.333 0.000 1.136 20 Y CA 0.372 58.593 58.100 0.201 0.000 1.417 20 Y CB 0.469 38.968 38.460 0.063 0.000 1.229 20 Y HN 0.033 nan 8.280 nan 0.000 0.532 21 R N 3.997 124.305 120.500 -0.319 0.000 3.610 21 R HA -0.239 4.095 4.340 -0.010 0.000 0.274 21 R C 1.028 177.315 176.300 -0.021 0.000 1.123 21 R CA 1.067 57.106 56.100 -0.101 0.000 0.747 21 R CB -2.092 28.281 30.300 0.121 0.000 1.149 21 R HN 1.379 nan 8.270 nan 0.000 0.471 22 G N -1.512 107.262 108.800 -0.043 0.000 2.179 22 G HA2 -0.366 3.587 3.960 -0.010 0.000 0.260 22 G HA3 -0.366 3.587 3.960 -0.010 0.000 0.260 22 G C -0.180 174.599 174.900 -0.201 0.000 0.977 22 G CA 0.463 45.476 45.100 -0.145 0.000 0.641 22 G HN 0.387 nan 8.290 nan 0.000 0.533 23 Y N 2.482 122.842 120.300 0.099 0.000 2.383 23 Y HA 0.510 5.054 4.550 -0.010 0.000 0.344 23 Y C 1.305 177.308 175.900 0.171 0.000 0.986 23 Y CA -0.194 57.927 58.100 0.034 0.000 1.175 23 Y CB 1.036 39.344 38.460 -0.253 0.000 1.152 23 Y HN 0.378 nan 8.280 nan 0.000 0.511 24 S N 2.597 118.433 115.700 0.226 0.000 2.576 24 S HA -0.023 4.441 4.470 -0.010 0.000 0.272 24 S C 1.181 175.967 174.600 0.310 0.000 1.352 24 S CA -0.758 57.579 58.200 0.227 0.000 1.021 24 S CB 0.732 64.028 63.200 0.159 0.000 0.887 24 S HN 0.749 nan 8.310 nan 0.000 0.542 25 L N 2.799 124.190 121.223 0.280 0.000 2.081 25 L HA 0.036 4.370 4.340 -0.010 0.000 0.212 25 L C 2.440 179.463 176.870 0.255 0.000 1.080 25 L CA 2.487 57.497 54.840 0.284 0.000 0.754 25 L CB -1.608 40.547 42.059 0.159 0.000 0.893 25 L HN 1.017 nan 8.230 nan 0.000 0.433 26 G N -1.092 107.841 108.800 0.222 0.000 2.432 26 G HA2 -0.292 3.662 3.960 -0.010 0.000 0.219 26 G HA3 -0.292 3.662 3.960 -0.010 0.000 0.219 26 G C 1.502 176.533 174.900 0.218 0.000 1.135 26 G CA 0.734 45.986 45.100 0.252 0.000 0.767 26 G HN 0.478 nan 8.290 nan 0.000 0.550 27 N N 0.088 118.892 118.700 0.172 0.000 2.120 27 N HA -0.109 4.625 4.740 -0.010 0.000 0.188 27 N C 1.983 177.408 175.510 -0.142 0.000 1.024 27 N CA 1.163 54.273 53.050 0.100 0.000 0.852 27 N CB -0.241 38.276 38.487 0.051 0.000 1.003 27 N HN 0.579 nan 8.380 nan 0.000 0.424 28 W N 1.134 122.392 121.300 -0.070 0.000 2.407 28 W HA -0.024 4.629 4.660 -0.010 0.000 0.305 28 W C 2.397 178.790 176.519 -0.210 0.000 1.196 28 W CA 0.056 57.266 57.345 -0.225 0.000 1.311 28 W CB -0.745 28.587 29.460 -0.213 0.000 1.135 28 W HN -0.209 nan 8.180 nan 0.000 0.514 29 V N -0.215 119.749 119.914 0.084 0.000 2.287 29 V HA -0.369 3.744 4.120 -0.010 0.000 0.248 29 V C 2.206 178.152 176.094 -0.246 0.000 1.053 29 V CA 1.801 64.099 62.300 -0.003 0.000 1.027 29 V CB -1.296 30.573 31.823 0.077 0.000 0.646 29 V HN 0.444 nan 8.190 nan 0.000 0.447 30 c N 0.249 118.570 118.600 -0.466 0.000 2.413 30 c HA -0.146 4.418 4.570 -0.010 0.000 0.276 30 c C 3.081 176.856 174.090 -0.525 0.000 1.248 30 c CA 0.979 56.736 56.329 -0.953 0.000 1.742 30 c CB -1.245 40.965 42.510 -0.499 0.000 2.017 30 c HN 0.597 nan 8.230 nan 0.000 0.481 31 A N 0.367 123.060 122.820 -0.211 0.000 1.877 31 A HA 0.084 4.398 4.320 -0.010 0.000 0.216 31 A C 2.503 179.971 177.584 -0.193 0.000 1.186 31 A CA 2.356 54.310 52.037 -0.139 0.000 0.620 31 A CB -1.298 17.494 19.000 -0.345 0.000 0.822 31 A HN 0.861 nan 8.150 nan 0.000 0.443 32 A N -0.009 122.700 122.820 -0.186 0.000 1.908 32 A HA -0.210 4.104 4.320 -0.010 0.000 0.218 32 A C 2.064 179.493 177.584 -0.258 0.000 1.181 32 A CA 2.573 54.556 52.037 -0.090 0.000 0.627 32 A CB -0.480 18.569 19.000 0.083 0.000 0.818 32 A HN 0.508 nan 8.150 nan 0.000 0.445 33 K N -0.630 119.417 120.400 -0.588 0.000 2.020 33 K HA -0.146 4.168 4.320 -0.010 0.000 0.212 33 K C 1.269 177.391 176.600 -0.796 0.000 1.050 33 K CA 2.091 57.635 56.287 -1.237 0.000 0.929 33 K CB -0.629 30.809 32.500 -1.771 0.000 0.714 33 K HN 0.374 nan 8.250 nan 0.000 0.443 34 F N 1.021 120.760 119.950 -0.350 0.000 2.664 34 F HA 0.169 4.691 4.527 -0.008 0.000 0.296 34 F C 2.016 177.752 175.800 -0.107 0.000 1.125 34 F CA 0.413 58.297 58.000 -0.193 0.000 1.444 34 F CB -0.023 38.893 39.000 -0.140 0.000 1.114 34 F HN 0.085 nan 8.300 nan 0.000 0.576 35 E N -0.243 119.986 120.200 0.048 0.000 2.086 35 E HA -0.064 4.280 4.350 -0.010 0.000 0.190 35 E C 1.954 178.574 176.600 0.033 0.000 0.975 35 E CA 1.659 58.103 56.400 0.074 0.000 0.813 35 E CB -0.256 29.502 29.700 0.096 0.000 0.768 35 E HN 0.401 nan 8.360 nan 0.000 0.457 36 S N -0.732 114.951 115.700 -0.028 0.000 2.728 36 S HA 0.078 4.541 4.470 -0.010 0.000 0.257 36 S C 0.562 175.122 174.600 -0.066 0.000 1.060 36 S CA 0.123 58.317 58.200 -0.010 0.000 1.126 36 S CB 0.242 63.467 63.200 0.042 0.000 1.099 36 S HN 0.049 nan 8.310 nan 0.000 0.617 37 N N 1.279 119.844 118.700 -0.226 0.000 2.708 37 N HA -0.227 4.507 4.740 -0.010 0.000 0.249 37 N C -0.499 174.854 175.510 -0.261 0.000 1.097 37 N CA 0.955 53.778 53.050 -0.378 0.000 0.710 37 N CB -2.304 36.082 38.487 -0.168 0.000 1.032 37 N HN 0.599 nan 8.380 nan 0.000 0.551 38 F N -3.852 116.088 119.950 -0.018 0.000 2.953 38 F HA -0.257 4.263 4.527 -0.012 0.000 0.292 38 F C 0.782 176.657 175.800 0.125 0.000 0.747 38 F CA 0.534 58.559 58.000 0.042 0.000 1.222 38 F CB -2.150 36.898 39.000 0.080 0.000 1.457 38 F HN 0.356 nan 8.300 nan 0.000 0.383 39 N N 1.045 119.876 118.700 0.218 0.000 2.439 39 N HA 0.249 4.983 4.740 -0.010 0.000 0.249 39 N C 1.281 176.892 175.510 0.168 0.000 1.003 39 N CA 0.703 53.858 53.050 0.176 0.000 0.942 39 N CB 1.200 39.749 38.487 0.104 0.000 1.115 39 N HN 0.257 nan 8.380 nan 0.000 0.505 40 T N 0.864 115.540 114.554 0.203 0.000 2.849 40 T HA -0.165 4.179 4.350 -0.010 0.000 0.270 40 T C 1.021 175.801 174.700 0.133 0.000 1.066 40 T CA 1.289 63.495 62.100 0.177 0.000 1.130 40 T CB -0.057 68.933 68.868 0.202 0.000 0.864 40 T HN 0.569 nan 8.240 nan 0.000 0.481 41 Q N 0.871 120.739 119.800 0.113 0.000 2.360 41 Q HA 0.462 4.796 4.340 -0.010 0.000 0.202 41 Q C 0.821 176.872 176.000 0.085 0.000 0.915 41 Q CA -0.143 55.718 55.803 0.098 0.000 0.943 41 Q CB 0.103 28.887 28.738 0.076 0.000 1.064 41 Q HN 0.709 nan 8.270 nan 0.000 0.511 42 A N 1.922 124.790 122.820 0.079 0.000 2.520 42 A HA 0.238 4.552 4.320 -0.010 0.000 0.245 42 A C 0.407 178.003 177.584 0.021 0.000 1.072 42 A CA 0.345 52.410 52.037 0.048 0.000 0.761 42 A CB 0.061 19.090 19.000 0.047 0.000 1.004 42 A HN 0.229 nan 8.150 nan 0.000 0.499 43 T N 0.366 114.899 114.554 -0.035 0.000 2.912 43 T HA 0.689 5.033 4.350 -0.010 0.000 0.299 43 T C -0.885 173.730 174.700 -0.142 0.000 1.052 43 T CA -0.931 61.070 62.100 -0.164 0.000 0.996 43 T CB 1.304 70.060 68.868 -0.187 0.000 1.070 43 T HN 0.609 nan 8.240 nan 0.000 0.465 44 N N 0.538 119.123 118.700 -0.193 0.000 2.478 44 N HA 0.443 5.177 4.740 -0.010 0.000 0.291 44 N C -1.115 174.322 175.510 -0.121 0.000 1.090 44 N CA -0.804 52.180 53.050 -0.111 0.000 0.911 44 N CB 2.263 40.719 38.487 -0.051 0.000 1.546 44 N HN 0.633 nan 8.380 nan 0.000 0.500 45 R N 1.528 121.977 120.500 -0.085 0.000 2.543 45 R HA 0.249 4.583 4.340 -0.010 0.000 0.277 45 R C -0.487 175.794 176.300 -0.031 0.000 1.074 45 R CA 0.049 56.112 56.100 -0.061 0.000 1.076 45 R CB 0.321 30.597 30.300 -0.040 0.000 0.993 45 R HN 0.575 nan 8.270 nan 0.000 0.459 46 N N 0.343 119.033 118.700 -0.018 0.000 2.492 46 N HA 0.053 4.787 4.740 -0.010 0.000 0.289 46 N C 0.781 176.291 175.510 -0.001 0.000 1.133 46 N CA -0.038 53.012 53.050 -0.000 0.000 0.961 46 N CB 1.620 40.116 38.487 0.015 0.000 1.186 46 N HN 0.740 nan 8.380 nan 0.000 0.493 47 T N -1.922 112.634 114.554 0.003 0.000 2.778 47 T HA -0.224 4.120 4.350 -0.010 0.000 0.269 47 T C 1.117 175.816 174.700 -0.002 0.000 1.050 47 T CA 1.519 63.619 62.100 0.001 0.000 1.137 47 T CB -0.294 68.576 68.868 0.004 0.000 0.860 47 T HN 0.670 nan 8.240 nan 0.000 0.468 48 D N 1.146 121.546 120.400 -0.001 0.000 2.363 48 D HA 0.200 4.834 4.640 -0.010 0.000 0.226 48 D C 1.679 177.969 176.300 -0.017 0.000 1.020 48 D CA 0.752 54.747 54.000 -0.009 0.000 0.892 48 D CB -0.767 40.028 40.800 -0.008 0.000 0.900 48 D HN 0.700 nan 8.370 nan 0.000 0.531 49 G N -0.050 108.743 108.800 -0.011 0.000 2.213 49 G HA2 -0.283 3.671 3.960 -0.010 0.000 0.236 49 G HA3 -0.283 3.671 3.960 -0.010 0.000 0.236 49 G C 0.475 175.373 174.900 -0.003 0.000 0.991 49 G CA 0.405 45.498 45.100 -0.011 0.000 0.629 49 G HN 0.828 nan 8.290 nan 0.000 0.517 50 S N -0.288 115.411 115.700 -0.001 0.000 2.634 50 S HA 0.743 5.207 4.470 -0.010 0.000 0.261 50 S C 0.009 174.623 174.600 0.025 0.000 1.271 50 S CA 0.784 58.998 58.200 0.023 0.000 0.985 50 S CB 1.928 65.141 63.200 0.022 0.000 0.968 50 S HN 0.779 nan 8.310 nan 0.000 0.568 51 T N 1.270 115.858 114.554 0.057 0.000 2.912 51 T HA 0.477 4.821 4.350 -0.010 0.000 0.299 51 T C -1.606 173.034 174.700 -0.100 0.000 1.052 51 T CA -0.739 61.304 62.100 -0.095 0.000 0.996 51 T CB 1.458 70.187 68.868 -0.231 0.000 1.070 51 T HN 0.627 nan 8.240 nan 0.000 0.465 52 D N 1.279 121.562 120.400 -0.195 0.000 2.175 52 D HA 0.458 5.092 4.640 -0.010 0.000 0.248 52 D C -0.947 175.204 176.300 -0.248 0.000 1.047 52 D CA -0.018 53.951 54.000 -0.052 0.000 0.883 52 D CB 1.153 41.972 40.800 0.032 0.000 1.180 52 D HN 0.430 nan 8.370 nan 0.000 0.438 53 Y N -0.088 120.271 120.300 0.100 0.000 2.406 53 Y HA 0.507 5.050 4.550 -0.012 0.000 0.340 53 Y C 0.981 176.935 175.900 0.089 0.000 0.975 53 Y CA -0.453 57.698 58.100 0.085 0.000 1.056 53 Y CB 2.207 40.713 38.460 0.077 0.000 1.210 53 Y HN 0.663 nan 8.280 nan 0.000 0.448 54 G N 1.633 110.560 108.800 0.212 0.000 2.660 54 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.215 54 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.215 54 G C 0.423 175.397 174.900 0.124 0.000 1.345 54 G CA -0.153 45.044 45.100 0.161 0.000 0.877 54 G HN 0.778 nan 8.290 nan 0.000 0.549 55 I N -0.210 120.418 120.570 0.097 0.000 2.315 55 I HA -0.005 4.159 4.170 -0.010 0.000 0.251 55 I C 1.978 178.124 176.117 0.048 0.000 1.125 55 I CA 2.038 63.378 61.300 0.067 0.000 1.392 55 I CB -0.117 37.885 38.000 0.003 0.000 1.065 55 I HN 0.399 nan 8.210 nan 0.000 0.424 56 L N 0.139 121.410 121.223 0.081 0.000 3.122 56 L HA 0.249 4.583 4.340 -0.010 0.000 0.274 56 L C -0.011 177.056 176.870 0.327 0.000 1.222 56 L CA -0.204 54.710 54.840 0.123 0.000 1.028 56 L CB 0.173 42.274 42.059 0.070 0.000 1.386 56 L HN 0.098 nan 8.230 nan 0.000 0.578 57 Q N 1.214 121.153 119.800 0.231 0.000 2.443 57 Q HA -0.177 4.156 4.340 -0.010 0.000 0.337 57 Q C -0.216 175.942 176.000 0.263 0.000 1.401 57 Q CA 1.004 56.940 55.803 0.222 0.000 0.943 57 Q CB -1.548 27.306 28.738 0.194 0.000 1.177 57 Q HN 0.506 nan 8.270 nan 0.000 0.394 58 I N 0.940 121.674 120.570 0.274 0.000 2.474 58 I HA 0.104 4.268 4.170 -0.010 0.000 0.287 58 I C 1.245 177.563 176.117 0.336 0.000 1.048 58 I CA -0.062 61.387 61.300 0.249 0.000 1.383 58 I CB 0.681 38.797 38.000 0.194 0.000 1.412 58 I HN 0.167 nan 8.210 nan 0.000 0.531 59 N N 3.362 122.288 118.700 0.376 0.000 2.509 59 N HA 0.073 4.807 4.740 -0.010 0.000 0.287 59 N C 0.814 176.537 175.510 0.355 0.000 1.121 59 N CA -0.153 53.111 53.050 0.357 0.000 0.977 59 N CB 1.494 40.168 38.487 0.311 0.000 1.167 59 N HN 0.692 nan 8.380 nan 0.000 0.476 60 S N 2.478 118.341 115.700 0.272 0.000 2.558 60 S HA -0.008 4.456 4.470 -0.010 0.000 0.217 60 S C 1.661 176.269 174.600 0.014 0.000 0.975 60 S CA 0.079 58.385 58.200 0.176 0.000 0.912 60 S CB 0.197 63.538 63.200 0.235 0.000 0.776 60 S HN 0.620 nan 8.310 nan 0.000 0.526 61 R N 0.520 120.990 120.500 -0.051 0.000 2.062 61 R HA 0.143 4.477 4.340 -0.010 0.000 0.229 61 R C 1.389 177.363 176.300 -0.542 0.000 1.128 61 R CA 1.694 57.614 56.100 -0.300 0.000 0.960 61 R CB -0.462 29.635 30.300 -0.339 0.000 0.855 61 R HN 0.598 nan 8.270 nan 0.000 0.432 62 W N -2.411 118.665 121.300 -0.372 0.000 2.699 62 W HA 0.187 4.840 4.660 -0.011 0.000 0.265 62 W C 1.373 177.450 176.519 -0.736 0.000 1.210 62 W CA -0.296 56.581 57.345 -0.780 0.000 1.414 62 W CB -0.056 28.560 29.460 -1.406 0.000 1.043 62 W HN 0.051 nan 8.180 nan 0.000 0.599 63 W N -0.797 120.618 121.300 0.192 0.000 2.699 63 W HA 0.191 4.845 4.660 -0.010 0.000 0.267 63 W C 0.791 177.344 176.519 0.057 0.000 1.182 63 W CA 0.166 57.583 57.345 0.120 0.000 1.453 63 W CB -0.435 29.085 29.460 0.099 0.000 1.054 63 W HN -0.349 nan 8.180 nan 0.000 0.595 64 c N -0.241 118.492 118.600 0.222 0.000 2.889 64 c HA 0.677 5.241 4.570 -0.010 0.000 0.307 64 c C -0.503 173.587 174.090 0.000 0.000 1.251 64 c CA -1.333 55.044 56.329 0.081 0.000 1.593 64 c CB 0.860 43.385 42.510 0.025 0.000 2.104 64 c HN 0.201 nan 8.230 nan 0.000 0.476 65 N N 0.960 119.635 118.700 -0.043 0.000 2.426 65 N HA 0.468 5.202 4.740 -0.010 0.000 0.275 65 N C 0.050 175.499 175.510 -0.102 0.000 1.019 65 N CA -0.031 52.984 53.050 -0.059 0.000 0.941 65 N CB 0.985 39.445 38.487 -0.045 0.000 1.123 65 N HN 0.871 nan 8.380 nan 0.000 0.486 66 D N 2.004 122.361 120.400 -0.073 0.000 2.503 66 D HA 0.202 4.836 4.640 -0.010 0.000 0.218 66 D C 1.062 177.356 176.300 -0.009 0.000 1.183 66 D CA 0.135 54.098 54.000 -0.062 0.000 0.827 66 D CB -0.338 40.460 40.800 -0.003 0.000 1.034 66 D HN 0.685 nan 8.370 nan 0.000 0.510 67 G N 2.101 110.891 108.800 -0.018 0.000 2.184 67 G HA2 -0.401 3.553 3.960 -0.010 0.000 0.264 67 G HA3 -0.401 3.553 3.960 -0.010 0.000 0.264 67 G C 1.012 175.908 174.900 -0.006 0.000 0.975 67 G CA 0.596 45.688 45.100 -0.013 0.000 0.642 67 G HN 0.659 nan 8.290 nan 0.000 0.536 68 R N -0.726 119.778 120.500 0.006 0.000 2.572 68 R HA 0.369 4.703 4.340 -0.010 0.000 0.370 68 R C -0.339 175.961 176.300 -0.001 0.000 1.005 68 R CA 0.425 56.530 56.100 0.008 0.000 1.146 68 R CB 0.155 30.471 30.300 0.027 0.000 1.390 68 R HN 0.194 nan 8.270 nan 0.000 0.553 69 T N 3.395 117.940 114.554 -0.015 0.000 2.874 69 T HA 0.363 4.707 4.350 -0.010 0.000 0.321 69 T C -2.624 172.031 174.700 -0.075 0.000 1.075 69 T CA -1.626 60.451 62.100 -0.039 0.000 0.966 69 T CB 1.685 70.532 68.868 -0.035 0.000 1.001 69 T HN 0.027 nan 8.240 nan 0.000 0.476 70 P HA 0.286 nan 4.420 nan 0.000 0.268 70 P C 1.075 178.300 177.300 -0.126 0.000 1.205 70 P CA 0.507 63.557 63.100 -0.083 0.000 0.771 70 P CB 0.362 32.023 31.700 -0.065 0.000 0.858 71 G N 1.536 110.258 108.800 -0.131 0.000 2.179 71 G HA2 -0.234 3.719 3.960 -0.010 0.000 0.257 71 G HA3 -0.234 3.719 3.960 -0.010 0.000 0.257 71 G C 0.307 175.046 174.900 -0.269 0.000 1.010 71 G CA 0.327 45.321 45.100 -0.178 0.000 0.736 71 G HN 0.826 nan 8.290 nan 0.000 0.513 72 S N -0.316 115.243 115.700 -0.234 0.000 2.584 72 S HA 0.778 5.241 4.470 -0.010 0.000 0.273 72 S C 0.639 175.078 174.600 -0.268 0.000 1.311 72 S CA -0.580 57.446 58.200 -0.290 0.000 1.034 72 S CB 1.807 64.895 63.200 -0.186 0.000 0.939 72 S HN 0.494 nan 8.310 nan 0.000 0.513 73 R N 1.397 121.698 120.500 -0.332 0.000 2.782 73 R HA 0.467 4.800 4.340 -0.010 0.000 0.258 73 R C -0.620 175.613 176.300 -0.112 0.000 1.055 73 R CA -0.813 55.175 56.100 -0.187 0.000 1.065 73 R CB 0.226 30.447 30.300 -0.131 0.000 1.172 73 R HN 0.807 nan 8.270 nan 0.000 0.510 74 N N 1.245 119.922 118.700 -0.038 0.000 2.733 74 N HA 0.157 4.891 4.740 -0.010 0.000 0.271 74 N C 0.120 175.669 175.510 0.065 0.000 1.720 74 N CA -0.040 53.020 53.050 0.015 0.000 0.803 74 N CB 0.118 38.605 38.487 0.001 0.000 1.208 74 N HN 0.535 nan 8.380 nan 0.000 0.498 75 L N -0.574 120.709 121.223 0.099 0.000 2.376 75 L HA 0.032 4.366 4.340 -0.010 0.000 0.219 75 L C 1.364 178.378 176.870 0.239 0.000 1.133 75 L CA 0.684 55.619 54.840 0.157 0.000 0.816 75 L CB -0.069 42.060 42.059 0.117 0.000 0.933 75 L HN 0.447 nan 8.230 nan 0.000 0.449 76 c N -0.438 118.327 118.600 0.274 0.000 2.626 76 c HA 0.142 4.706 4.570 -0.010 0.000 0.266 76 c C 1.290 175.442 174.090 0.102 0.000 1.317 76 c CA -0.605 55.839 56.329 0.192 0.000 1.716 76 c CB -1.568 41.058 42.510 0.193 0.000 1.819 76 c HN 0.678 nan 8.230 nan 0.000 0.578 77 N N 1.218 119.970 118.700 0.086 0.000 2.705 77 N HA -0.199 4.534 4.740 -0.010 0.000 0.255 77 N C -0.956 174.570 175.510 0.027 0.000 1.008 77 N CA 0.937 54.014 53.050 0.045 0.000 0.742 77 N CB -1.181 37.329 38.487 0.038 0.000 0.906 77 N HN 0.668 nan 8.380 nan 0.000 0.541 78 I N -3.054 117.530 120.570 0.023 0.000 2.827 78 I HA 0.645 4.809 4.170 -0.010 0.000 0.298 78 I C -2.553 173.548 176.117 -0.027 0.000 1.235 78 I CA -2.240 59.059 61.300 -0.002 0.000 1.021 78 I CB 1.943 39.942 38.000 -0.001 0.000 1.259 78 I HN -0.190 nan 8.210 nan 0.000 0.427 79 P HA 0.103 nan 4.420 nan 0.000 0.271 79 P C 0.438 177.651 177.300 -0.146 0.000 1.216 79 P CA -0.148 62.900 63.100 -0.086 0.000 0.776 79 P CB 0.918 32.577 31.700 -0.068 0.000 0.881 80 c N 1.637 120.070 118.600 -0.278 0.000 2.422 80 c HA -0.128 4.436 4.570 -0.010 0.000 0.279 80 c C 2.964 176.794 174.090 -0.434 0.000 1.305 80 c CA 1.748 57.754 56.329 -0.539 0.000 1.757 80 c CB -1.821 39.917 42.510 -1.286 0.000 1.962 80 c HN 0.720 nan 8.230 nan 0.000 0.499 81 S N 1.902 117.436 115.700 -0.276 0.000 2.419 81 S HA -0.110 4.354 4.470 -0.010 0.000 0.233 81 S C 1.886 176.461 174.600 -0.041 0.000 1.016 81 S CA 1.353 59.494 58.200 -0.099 0.000 0.974 81 S CB -0.486 62.686 63.200 -0.047 0.000 0.786 81 S HN 0.637 nan 8.310 nan 0.000 0.492 82 A N 1.584 124.370 122.820 -0.056 0.000 2.125 82 A HA 0.251 4.565 4.320 -0.010 0.000 0.219 82 A C 2.057 179.636 177.584 -0.008 0.000 1.156 82 A CA 0.922 52.944 52.037 -0.025 0.000 0.671 82 A CB -0.716 18.266 19.000 -0.030 0.000 0.794 82 A HN 0.609 nan 8.150 nan 0.000 0.459 83 L N -0.847 120.373 121.223 -0.005 0.000 2.599 83 L HA 0.101 4.435 4.340 -0.010 0.000 0.230 83 L C 1.182 178.102 176.870 0.084 0.000 1.141 83 L CA 0.150 55.014 54.840 0.039 0.000 0.877 83 L CB -0.192 41.910 42.059 0.071 0.000 1.009 83 L HN 0.352 nan 8.230 nan 0.000 0.447 84 L N -1.771 119.501 121.223 0.081 0.000 2.693 84 L HA 0.174 4.508 4.340 -0.010 0.000 0.235 84 L C 1.306 178.226 176.870 0.084 0.000 1.127 84 L CA -0.156 54.747 54.840 0.105 0.000 0.914 84 L CB 0.281 42.414 42.059 0.124 0.000 1.193 84 L HN 0.083 nan 8.230 nan 0.000 0.502 85 S N -0.490 115.248 115.700 0.064 0.000 2.579 85 S HA 0.037 4.501 4.470 -0.010 0.000 0.275 85 S C 1.468 176.121 174.600 0.089 0.000 1.345 85 S CA -0.163 58.071 58.200 0.058 0.000 1.031 85 S CB 1.261 64.483 63.200 0.037 0.000 0.892 85 S HN 0.217 nan 8.310 nan 0.000 0.529 86 S N 1.482 117.225 115.700 0.072 0.000 2.419 86 S HA -0.066 4.398 4.470 -0.010 0.000 0.233 86 S C 0.505 175.200 174.600 0.157 0.000 1.016 86 S CA 0.951 59.198 58.200 0.079 0.000 0.974 86 S CB -0.364 62.834 63.200 -0.002 0.000 0.786 86 S HN 0.864 nan 8.310 nan 0.000 0.492 87 D N 1.470 121.938 120.400 0.114 0.000 2.316 87 D HA 0.128 4.762 4.640 -0.010 0.000 0.245 87 D C 0.918 177.254 176.300 0.059 0.000 1.171 87 D CA -0.529 53.542 54.000 0.119 0.000 0.856 87 D CB 0.448 41.292 40.800 0.073 0.000 1.090 87 D HN 0.337 nan 8.370 nan 0.000 0.476 88 I N 0.950 121.538 120.570 0.030 0.000 3.564 88 I HA -0.001 4.163 4.170 -0.010 0.000 0.294 88 I C 1.117 177.030 176.117 -0.339 0.000 1.289 88 I CA -0.167 61.054 61.300 -0.133 0.000 1.325 88 I CB -0.265 37.615 38.000 -0.200 0.000 1.039 88 I HN 0.116 nan 8.210 nan 0.000 0.474 89 T N 1.952 116.275 114.554 -0.384 0.000 2.624 89 T HA -0.254 4.090 4.350 -0.010 0.000 0.268 89 T C 2.145 176.675 174.700 -0.282 0.000 1.041 89 T CA 2.204 64.023 62.100 -0.468 0.000 1.159 89 T CB -0.348 68.396 68.868 -0.206 0.000 0.863 89 T HN 0.655 nan 8.240 nan 0.000 0.434 90 A N 1.049 123.772 122.820 -0.162 0.000 1.902 90 A HA -0.084 4.230 4.320 -0.010 0.000 0.217 90 A C 2.644 180.162 177.584 -0.110 0.000 1.181 90 A CA 1.957 53.930 52.037 -0.106 0.000 0.623 90 A CB -0.876 18.090 19.000 -0.057 0.000 0.818 90 A HN 0.434 nan 8.150 nan 0.000 0.443 91 S N -0.602 115.027 115.700 -0.119 0.000 2.368 91 S HA -0.119 4.345 4.470 -0.010 0.000 0.225 91 S C 1.901 176.396 174.600 -0.176 0.000 1.030 91 S CA 1.436 59.575 58.200 -0.102 0.000 0.999 91 S CB -0.360 62.791 63.200 -0.083 0.000 0.844 91 S HN 0.351 nan 8.310 nan 0.000 0.459 92 V N 2.754 122.496 119.914 -0.286 0.000 2.307 92 V HA -0.138 3.976 4.120 -0.010 0.000 0.245 92 V C 2.152 178.040 176.094 -0.344 0.000 1.045 92 V CA 1.430 63.499 62.300 -0.384 0.000 1.024 92 V CB -0.757 30.779 31.823 -0.478 0.000 0.651 92 V HN 0.412 nan 8.190 nan 0.000 0.449 93 N N -0.392 118.151 118.700 -0.261 0.000 2.069 93 N HA -0.211 4.523 4.740 -0.010 0.000 0.191 93 N C 1.884 177.301 175.510 -0.155 0.000 1.031 93 N CA 1.916 54.851 53.050 -0.192 0.000 0.852 93 N CB -0.862 37.552 38.487 -0.123 0.000 1.018 93 N HN 0.545 nan 8.380 nan 0.000 0.423 94 c N 0.868 119.394 118.600 -0.123 0.000 2.446 94 c HA 0.153 4.717 4.570 -0.010 0.000 0.277 94 c C 2.779 176.771 174.090 -0.163 0.000 1.275 94 c CA 0.902 57.173 56.329 -0.097 0.000 1.727 94 c CB -1.239 41.249 42.510 -0.037 0.000 2.010 94 c HN 0.476 nan 8.230 nan 0.000 0.486 95 A N 0.305 123.054 122.820 -0.119 0.000 1.933 95 A HA -0.192 4.122 4.320 -0.010 0.000 0.218 95 A C 2.180 179.756 177.584 -0.014 0.000 1.175 95 A CA 1.805 53.862 52.037 0.033 0.000 0.628 95 A CB -0.564 18.421 19.000 -0.025 0.000 0.814 95 A HN 0.765 nan 8.150 nan 0.000 0.444 96 K N -0.102 120.149 120.400 -0.249 0.000 2.097 96 K HA -0.147 4.167 4.320 -0.010 0.000 0.206 96 K C 2.032 178.643 176.600 0.017 0.000 1.049 96 K CA 1.611 57.736 56.287 -0.270 0.000 0.933 96 K CB -0.158 32.010 32.500 -0.554 0.000 0.717 96 K HN 0.457 nan 8.250 nan 0.000 0.442 97 K N 0.711 121.072 120.400 -0.065 0.000 2.025 97 K HA -0.073 4.241 4.320 -0.010 0.000 0.207 97 K C 2.183 178.677 176.600 -0.175 0.000 1.049 97 K CA 1.194 57.457 56.287 -0.039 0.000 0.933 97 K CB -0.188 32.313 32.500 0.002 0.000 0.714 97 K HN 0.111 nan 8.250 nan 0.000 0.438 98 I N 0.759 121.034 120.570 -0.493 0.000 2.163 98 I HA -0.259 3.905 4.170 -0.010 0.000 0.243 98 I C 2.412 178.359 176.117 -0.284 0.000 1.085 98 I CA 1.030 61.855 61.300 -0.792 0.000 1.347 98 I CB -0.337 36.990 38.000 -1.121 0.000 1.044 98 I HN -0.028 nan 8.210 nan 0.000 0.408 99 V N 0.057 119.991 119.914 0.033 0.000 2.913 99 V HA -0.164 3.950 4.120 -0.010 0.000 0.260 99 V C 2.010 178.197 176.094 0.155 0.000 1.098 99 V CA 1.913 64.323 62.300 0.184 0.000 1.121 99 V CB -0.105 32.003 31.823 0.474 0.000 0.714 99 V HN 0.374 nan 8.190 nan 0.000 0.487 100 S N -0.584 115.203 115.700 0.145 0.000 2.575 100 S HA 0.001 4.465 4.470 -0.010 0.000 0.215 100 S C 1.274 175.919 174.600 0.074 0.000 0.966 100 S CA 0.580 58.855 58.200 0.125 0.000 0.911 100 S CB -0.000 63.292 63.200 0.154 0.000 0.780 100 S HN 0.708 nan 8.310 nan 0.000 0.514 101 D N 0.883 121.312 120.400 0.048 0.000 2.323 101 D HA 0.154 4.788 4.640 -0.010 0.000 0.209 101 D C 1.507 177.817 176.300 0.017 0.000 0.973 101 D CA 1.088 55.118 54.000 0.050 0.000 0.874 101 D CB 0.042 40.895 40.800 0.089 0.000 0.930 101 D HN 0.444 nan 8.370 nan 0.000 0.521 102 G N -0.372 108.440 108.800 0.020 0.000 2.797 102 G HA2 -0.201 3.753 3.960 -0.010 0.000 0.195 102 G HA3 -0.201 3.753 3.960 -0.010 0.000 0.195 102 G C 0.865 175.780 174.900 0.025 0.000 1.026 102 G CA -0.168 44.943 45.100 0.018 0.000 0.759 102 G HN 0.172 nan 8.290 nan 0.000 0.475 103 N N 1.895 120.603 118.700 0.013 0.000 2.235 103 N HA 0.375 5.109 4.740 -0.010 0.000 0.209 103 N C 1.552 177.087 175.510 0.041 0.000 1.122 103 N CA 1.370 54.436 53.050 0.028 0.000 0.845 103 N CB 0.768 39.261 38.487 0.010 0.000 1.004 103 N HN 1.170 nan 8.380 nan 0.000 0.499 104 G N 1.863 110.692 108.800 0.049 0.000 2.582 104 G HA2 -0.359 3.594 3.960 -0.010 0.000 0.288 104 G HA3 -0.359 3.594 3.960 -0.010 0.000 0.288 104 G C 0.868 175.629 174.900 -0.232 0.000 1.247 104 G CA 0.382 45.512 45.100 0.051 0.000 0.972 104 G HN 0.272 nan 8.290 nan 0.000 0.557 105 M N 1.546 120.686 119.600 -0.767 0.000 2.619 105 M HA 0.019 4.493 4.480 -0.010 0.000 0.251 105 M C 2.113 178.205 176.300 -0.347 0.000 1.106 105 M CA 0.610 55.290 55.300 -1.034 0.000 1.086 105 M CB -0.387 30.589 32.600 -2.706 0.000 1.465 105 M HN 0.491 nan 8.290 nan 0.000 0.506 106 N N 1.136 119.823 118.700 -0.022 0.000 2.430 106 N HA -0.119 4.615 4.740 -0.010 0.000 0.186 106 N C 1.650 177.231 175.510 0.119 0.000 1.032 106 N CA 1.261 54.467 53.050 0.259 0.000 0.893 106 N CB -0.111 38.509 38.487 0.221 0.000 0.957 106 N HN 0.362 nan 8.380 nan 0.000 0.442 107 A N 0.763 123.550 122.820 -0.056 0.000 1.978 107 A HA -0.134 4.180 4.320 -0.010 0.000 0.220 107 A C 0.784 178.191 177.584 -0.294 0.000 1.170 107 A CA 0.674 52.556 52.037 -0.258 0.000 0.636 107 A CB -0.364 18.296 19.000 -0.566 0.000 0.810 107 A HN 0.324 nan 8.150 nan 0.000 0.448 108 W N 1.238 122.528 121.300 -0.016 0.000 2.433 108 W HA 0.347 5.001 4.660 -0.010 0.000 0.331 108 W C 1.287 177.891 176.519 0.142 0.000 1.110 108 W CA -0.090 57.285 57.345 0.051 0.000 1.450 108 W CB 0.414 29.880 29.460 0.010 0.000 1.348 108 W HN 0.269 nan 8.180 nan 0.000 0.415 109 V N 1.755 121.812 119.914 0.239 0.000 2.407 109 V HA -0.270 3.844 4.120 -0.010 0.000 0.248 109 V C 2.012 178.204 176.094 0.165 0.000 1.055 109 V CA 2.258 64.662 62.300 0.173 0.000 1.049 109 V CB -1.101 30.781 31.823 0.099 0.000 0.662 109 V HN 0.455 nan 8.190 nan 0.000 0.455 110 A N -0.348 122.587 122.820 0.192 0.000 1.933 110 A HA -0.191 4.123 4.320 -0.010 0.000 0.218 110 A C 1.902 179.577 177.584 0.152 0.000 1.175 110 A CA 1.717 53.835 52.037 0.135 0.000 0.628 110 A CB -1.096 18.001 19.000 0.163 0.000 0.814 110 A HN 0.862 nan 8.150 nan 0.000 0.444 111 W N 0.568 121.917 121.300 0.083 0.000 2.355 111 W HA -0.172 4.481 4.660 -0.011 0.000 0.309 111 W C 2.425 178.958 176.519 0.023 0.000 1.206 111 W CA 2.080 59.439 57.345 0.023 0.000 1.284 111 W CB -0.208 29.229 29.460 -0.038 0.000 1.145 111 W HN 0.229 nan 8.180 nan 0.000 0.502 112 R N 0.176 120.743 120.500 0.112 0.000 2.073 112 R HA -0.186 4.148 4.340 -0.010 0.000 0.234 112 R C 1.757 177.922 176.300 -0.224 0.000 1.134 112 R CA 1.830 57.853 56.100 -0.129 0.000 0.952 112 R CB -0.741 29.631 30.300 0.120 0.000 0.850 112 R HN 0.225 nan 8.270 nan 0.000 0.433 113 N N 0.131 118.759 118.700 -0.121 0.000 2.409 113 N HA -0.059 4.675 4.740 -0.010 0.000 0.179 113 N C 1.118 176.509 175.510 -0.198 0.000 1.032 113 N CA 0.961 53.930 53.050 -0.134 0.000 0.898 113 N CB 0.169 38.604 38.487 -0.086 0.000 0.971 113 N HN 0.288 nan 8.380 nan 0.000 0.441 114 R N -1.866 118.489 120.500 -0.241 0.000 2.513 114 R HA 0.319 4.653 4.340 -0.010 0.000 0.245 114 R C 1.038 177.247 176.300 -0.151 0.000 0.908 114 R CA 0.024 55.953 56.100 -0.285 0.000 1.023 114 R CB 0.515 30.459 30.300 -0.594 0.000 1.338 114 R HN 0.116 nan 8.270 nan 0.000 0.575 115 c N 0.533 118.962 118.600 -0.285 0.000 2.553 115 c HA 0.192 4.756 4.570 -0.010 0.000 0.447 115 c C 0.967 174.758 174.090 -0.498 0.000 1.351 115 c CA -0.440 55.717 56.329 -0.286 0.000 2.354 115 c CB 0.142 42.457 42.510 -0.324 0.000 2.905 115 c HN 0.252 nan 8.230 nan 0.000 0.554 116 K N 1.196 120.975 120.400 -1.035 0.000 2.491 116 K HA 0.300 4.614 4.320 -0.010 0.000 0.279 116 K C 1.165 177.553 176.600 -0.353 0.000 1.026 116 K CA 1.296 57.032 56.287 -0.917 0.000 1.070 116 K CB -0.179 31.616 32.500 -1.175 0.000 0.887 116 K HN 0.653 nan 8.250 nan 0.000 0.481 117 G N 2.424 111.125 108.800 -0.164 0.000 2.225 117 G HA2 -0.319 3.635 3.960 -0.010 0.000 0.254 117 G HA3 -0.319 3.635 3.960 -0.010 0.000 0.254 117 G C 0.248 175.129 174.900 -0.033 0.000 0.988 117 G CA 0.617 45.675 45.100 -0.069 0.000 0.625 117 G HN 0.863 nan 8.290 nan 0.000 0.527 118 T N -1.664 112.873 114.554 -0.029 0.000 2.847 118 T HA 0.507 4.851 4.350 -0.010 0.000 0.279 118 T C 0.075 174.815 174.700 0.066 0.000 0.984 118 T CA 0.358 62.473 62.100 0.025 0.000 0.988 118 T CB 1.761 70.666 68.868 0.062 0.000 1.040 118 T HN 0.099 nan 8.240 nan 0.000 0.528 119 D N 1.223 121.662 120.400 0.064 0.000 2.541 119 D HA 0.083 4.717 4.640 -0.010 0.000 0.231 119 D C 1.585 177.954 176.300 0.114 0.000 1.163 119 D CA -0.263 53.774 54.000 0.063 0.000 1.077 119 D CB -0.477 40.334 40.800 0.018 0.000 1.110 119 D HN 0.514 nan 8.370 nan 0.000 0.499 120 V N 1.196 121.220 119.914 0.185 0.000 2.626 120 V HA -0.160 3.954 4.120 -0.010 0.000 0.252 120 V C 2.064 178.332 176.094 0.290 0.000 1.067 120 V CA 0.996 63.494 62.300 0.330 0.000 1.081 120 V CB -0.492 31.510 31.823 0.299 0.000 0.686 120 V HN 0.411 nan 8.190 nan 0.000 0.468 121 Q N 1.247 121.144 119.800 0.162 0.000 2.234 121 Q HA -0.174 4.160 4.340 -0.010 0.000 0.206 121 Q C 2.197 178.240 176.000 0.071 0.000 0.980 121 Q CA 1.993 57.868 55.803 0.120 0.000 0.869 121 Q CB -0.363 28.421 28.738 0.077 0.000 0.912 121 Q HN 0.754 nan 8.270 nan 0.000 0.436 122 A N -0.370 122.447 122.820 -0.004 0.000 2.024 122 A HA -0.186 4.128 4.320 -0.010 0.000 0.220 122 A C 1.608 179.065 177.584 -0.211 0.000 1.164 122 A CA 1.202 53.148 52.037 -0.151 0.000 0.643 122 A CB -1.159 17.677 19.000 -0.274 0.000 0.806 122 A HN 0.578 nan 8.150 nan 0.000 0.451 123 W N -0.022 121.309 121.300 0.053 0.000 2.465 123 W HA 0.049 4.702 4.660 -0.012 0.000 0.268 123 W C 1.653 178.199 176.519 0.045 0.000 1.242 123 W CA 0.911 58.292 57.345 0.059 0.000 1.248 123 W CB -0.118 29.385 29.460 0.072 0.000 1.118 123 W HN 0.517 nan 8.180 nan 0.000 0.587 124 I N -0.175 120.514 120.570 0.199 0.000 3.974 124 I HA 0.337 4.501 4.170 -0.010 0.000 0.334 124 I C 0.558 176.712 176.117 0.062 0.000 1.437 124 I CA -0.785 60.590 61.300 0.124 0.000 1.113 124 I CB -0.379 37.690 38.000 0.116 0.000 1.063 124 I HN -0.312 nan 8.210 nan 0.000 0.400 125 R N 1.758 122.276 120.500 0.031 0.000 2.570 125 R HA 0.520 4.854 4.340 -0.010 0.000 0.277 125 R C 0.995 177.300 176.300 0.008 0.000 1.039 125 R CA 0.379 56.481 56.100 0.004 0.000 1.065 125 R CB -0.595 29.687 30.300 -0.030 0.000 0.964 125 R HN 0.439 nan 8.270 nan 0.000 0.428 126 G N 0.687 109.491 108.800 0.007 0.000 2.205 126 G HA2 -0.323 3.631 3.960 -0.010 0.000 0.261 126 G HA3 -0.323 3.631 3.960 -0.010 0.000 0.261 126 G C 0.011 174.918 174.900 0.012 0.000 0.980 126 G CA 0.155 45.260 45.100 0.007 0.000 0.632 126 G HN 0.817 nan 8.290 nan 0.000 0.533 127 c N 1.556 120.166 118.600 0.017 0.000 2.514 127 c HA 0.551 5.115 4.570 -0.010 0.000 0.392 127 c C 1.268 175.365 174.090 0.012 0.000 1.294 127 c CA -0.698 55.641 56.329 0.016 0.000 1.957 127 c CB 0.458 42.980 42.510 0.021 0.000 2.541 127 c HN 0.445 nan 8.230 nan 0.000 0.569 128 R N 2.442 122.947 120.500 0.007 0.000 2.878 128 R HA 0.274 4.608 4.340 -0.010 0.000 0.239 128 R C -0.363 175.938 176.300 0.002 0.000 1.515 128 R CA -0.292 55.811 56.100 0.004 0.000 1.210 128 R CB -0.198 30.103 30.300 0.002 0.000 1.209 128 R HN 0.464 nan 8.270 nan 0.000 0.610 129 L N 0.000 121.226 121.223 0.006 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 129 L CA 0.000 54.842 54.840 0.003 0.000 0.813 129 L CB 0.000 42.066 42.059 0.012 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502