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 1x23_1_C DATA FIRST_RESID -5 DATA SEQUENCE GSPEFXMALK RINKELSDLA RDPPAQCSAG PVGDDMFHWQ ATIMGPNDSP DATA SEQUENCE YQGGVFFLTI HFPTDYPFKP PKVAFTTRIY HPNINSNGSI CLDILRSQWS DATA SEQUENCE PALTISKVLL SICSLLCDPN PDDPLVPEIA RIYKTDRDKY NRISREWTQK DATA SEQUENCE YAM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 -5 G C 0.000 174.529 174.900 -0.618 0.000 0.946 -5 G CA 0.000 44.938 45.100 -0.269 0.000 0.502 -4 S N 1.263 116.236 115.700 -1.212 0.000 2.616 -4 S HA 0.709 5.178 4.470 -0.002 0.000 0.277 -4 S C -1.342 172.907 174.600 -0.585 0.000 1.234 -4 S CA -1.392 56.408 58.200 -0.666 0.000 1.028 -4 S CB 2.312 65.299 63.200 -0.356 0.000 0.988 -4 S HN 0.018 nan 8.310 nan 0.000 0.522 -3 P HA 0.046 nan 4.420 nan 0.000 0.234 -3 P C 0.087 177.366 177.300 -0.035 0.000 1.162 -3 P CA 0.834 63.854 63.100 -0.134 0.000 0.759 -3 P CB -0.053 31.595 31.700 -0.086 0.000 0.813 -2 E N -2.150 118.041 120.200 -0.016 0.000 2.498 -2 E HA 0.156 4.505 4.350 -0.002 0.000 0.203 -2 E C 0.514 177.365 176.600 0.418 0.000 1.013 -2 E CA -0.261 56.274 56.400 0.226 0.000 0.927 -2 E CB -0.207 29.629 29.700 0.227 0.000 1.012 -2 E HN 0.271 nan 8.360 nan 0.000 0.482 2 A N 1.098 124.066 122.820 0.246 0.000 1.898 2 A HA -0.035 4.284 4.320 -0.002 0.000 0.216 2 A C 1.671 179.250 177.584 -0.009 0.000 1.181 2 A CA 1.728 53.892 52.037 0.211 0.000 0.620 2 A CB -0.739 18.511 19.000 0.417 0.000 0.819 2 A HN 0.550 nan 8.150 nan 0.000 0.442 3 L N -0.147 121.111 121.223 0.059 0.000 2.083 3 L HA -0.116 4.223 4.340 -0.002 0.000 0.209 3 L C 2.168 178.993 176.870 -0.076 0.000 1.083 3 L CA 2.084 56.867 54.840 -0.095 0.000 0.752 3 L CB -0.370 41.758 42.059 0.115 0.000 0.899 3 L HN 0.331 nan 8.230 nan 0.000 0.433 4 K N -1.036 119.365 120.400 0.002 0.000 2.103 4 K HA -0.168 4.151 4.320 -0.002 0.000 0.204 4 K C 2.220 178.809 176.600 -0.018 0.000 1.052 4 K CA 1.161 57.442 56.287 -0.010 0.000 0.945 4 K CB -0.120 32.389 32.500 0.015 0.000 0.722 4 K HN 0.124 nan 8.250 nan 0.000 0.443 5 R N 1.674 122.168 120.500 -0.009 0.000 2.090 5 R HA 0.016 4.355 4.340 -0.002 0.000 0.228 5 R C 1.802 178.075 176.300 -0.044 0.000 1.110 5 R CA 1.174 57.273 56.100 -0.002 0.000 0.973 5 R CB -0.464 29.851 30.300 0.024 0.000 0.869 5 R HN 0.115 nan 8.270 nan 0.000 0.440 6 I N 0.557 121.014 120.570 -0.188 0.000 2.226 6 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 6 I C 1.659 177.720 176.117 -0.093 0.000 1.100 6 I CA 1.770 62.827 61.300 -0.406 0.000 1.374 6 I CB -0.366 37.121 38.000 -0.854 0.000 1.057 6 I HN 0.291 nan 8.210 nan 0.000 0.413 7 N N 0.480 119.140 118.700 -0.067 0.000 2.166 7 N HA -0.225 4.514 4.740 -0.002 0.000 0.186 7 N C 1.849 177.372 175.510 0.023 0.000 1.019 7 N CA 1.039 54.089 53.050 -0.001 0.000 0.856 7 N CB -0.056 38.416 38.487 -0.025 0.000 0.993 7 N HN 0.244 nan 8.380 nan 0.000 0.426 8 K N 1.292 121.699 120.400 0.012 0.000 2.026 8 K HA -0.153 4.166 4.320 -0.002 0.000 0.208 8 K C 1.518 178.153 176.600 0.057 0.000 1.048 8 K CA 1.289 57.590 56.287 0.024 0.000 0.929 8 K CB 0.057 32.566 32.500 0.014 0.000 0.713 8 K HN 0.237 nan 8.250 nan 0.000 0.439 9 E N 0.505 120.756 120.200 0.085 0.000 2.077 9 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 9 E C 2.035 178.771 176.600 0.227 0.000 0.989 9 E CA 0.945 57.437 56.400 0.152 0.000 0.800 9 E CB -0.098 29.700 29.700 0.164 0.000 0.746 9 E HN 0.191 nan 8.360 nan 0.000 0.452 10 L N 1.038 122.422 121.223 0.269 0.000 2.042 10 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 10 L C 2.196 179.095 176.870 0.048 0.000 1.076 10 L CA 1.724 56.657 54.840 0.155 0.000 0.749 10 L CB -0.455 41.638 42.059 0.056 0.000 0.893 10 L HN -0.075 nan 8.230 nan 0.000 0.432 11 S N -0.461 115.264 115.700 0.042 0.000 2.383 11 S HA -0.148 4.321 4.470 -0.002 0.000 0.227 11 S C 1.525 176.139 174.600 0.024 0.000 1.026 11 S CA 1.216 59.426 58.200 0.017 0.000 0.981 11 S CB -0.409 62.798 63.200 0.010 0.000 0.818 11 S HN 0.525 nan 8.310 nan 0.000 0.472 12 D N 1.674 122.100 120.400 0.043 0.000 2.117 12 D HA -0.001 4.638 4.640 -0.002 0.000 0.198 12 D C 1.912 178.240 176.300 0.046 0.000 0.982 12 D CA 0.650 54.675 54.000 0.042 0.000 0.828 12 D CB -0.447 40.382 40.800 0.049 0.000 0.967 12 D HN 0.284 nan 8.370 nan 0.000 0.464 13 L N 0.718 121.982 121.223 0.068 0.000 2.042 13 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 13 L C 2.482 179.363 176.870 0.018 0.000 1.076 13 L CA 1.275 56.150 54.840 0.058 0.000 0.749 13 L CB -0.382 41.730 42.059 0.088 0.000 0.893 13 L HN -0.003 nan 8.230 nan 0.000 0.432 14 A N -0.108 122.713 122.820 0.002 0.000 1.930 14 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 14 A C 2.418 179.998 177.584 -0.006 0.000 1.175 14 A CA 1.701 53.729 52.037 -0.016 0.000 0.627 14 A CB -0.496 18.487 19.000 -0.029 0.000 0.815 14 A HN 0.387 nan 8.150 nan 0.000 0.443 15 R N -0.008 120.493 120.500 0.002 0.000 2.093 15 R HA -0.084 4.255 4.340 -0.002 0.000 0.224 15 R C -0.249 176.054 176.300 0.005 0.000 1.101 15 R CA 1.537 57.638 56.100 0.002 0.000 0.979 15 R CB 0.098 30.400 30.300 0.004 0.000 0.877 15 R HN 0.548 nan 8.270 nan 0.000 0.441 16 D N 1.096 121.503 120.400 0.011 0.000 2.363 16 D HA 0.193 4.832 4.640 -0.002 0.000 0.258 16 D C -2.718 173.593 176.300 0.018 0.000 1.259 16 D CA -1.965 52.043 54.000 0.013 0.000 0.921 16 D CB 1.550 42.357 40.800 0.012 0.000 1.201 16 D HN 0.048 nan 8.370 nan 0.000 0.524 17 P HA 0.207 nan 4.420 nan 0.000 0.268 17 P C -2.443 174.868 177.300 0.019 0.000 1.205 17 P CA -0.893 62.215 63.100 0.015 0.000 0.771 17 P CB -0.019 31.683 31.700 0.003 0.000 0.858 18 P HA 0.220 nan 4.420 nan 0.000 0.280 18 P C -0.347 176.965 177.300 0.019 0.000 1.244 18 P CA -0.369 62.746 63.100 0.025 0.000 0.784 18 P CB 0.476 32.196 31.700 0.033 0.000 0.913 19 A N 3.128 125.960 122.820 0.020 0.000 2.498 19 A HA 0.117 4.436 4.320 -0.002 0.000 0.239 19 A C 0.868 178.467 177.584 0.024 0.000 1.068 19 A CA 0.311 52.360 52.037 0.021 0.000 0.766 19 A CB -0.298 18.717 19.000 0.024 0.000 1.003 19 A HN 0.645 nan 8.150 nan 0.000 0.497 20 Q N -1.751 118.063 119.800 0.024 0.000 2.404 20 Q HA -0.181 4.158 4.340 -0.002 0.000 0.151 20 Q C -0.123 175.885 176.000 0.014 0.000 0.589 20 Q CA 1.574 57.395 55.803 0.030 0.000 1.298 20 Q CB -2.768 25.999 28.738 0.047 0.000 1.175 20 Q HN 0.881 nan 8.270 nan 0.000 1.025 21 C N 0.961 120.262 119.300 0.003 0.000 2.614 21 C HA 0.861 5.320 4.460 -0.002 0.000 0.320 21 C C 0.712 175.687 174.990 -0.024 0.000 1.200 21 C CA -0.036 58.975 59.018 -0.013 0.000 1.700 21 C CB 1.969 29.709 27.740 -0.000 0.000 2.275 21 C HN 0.510 nan 8.230 nan 0.000 0.492 22 S N 0.923 116.595 115.700 -0.047 0.000 2.632 22 S HA 0.962 5.431 4.470 -0.002 0.000 0.289 22 S C -0.983 173.591 174.600 -0.043 0.000 1.115 22 S CA -0.225 57.944 58.200 -0.051 0.000 0.889 22 S CB 1.977 65.133 63.200 -0.073 0.000 1.116 22 S HN 1.946 nan 8.310 nan 0.000 0.486 23 A N 0.125 122.908 122.820 -0.061 0.000 2.594 23 A HA 0.940 5.259 4.320 -0.002 0.000 0.296 23 A C -0.152 177.224 177.584 -0.347 0.000 1.056 23 A CA -0.212 51.788 52.037 -0.062 0.000 0.693 23 A CB 0.732 19.829 19.000 0.161 0.000 1.278 23 A HN 2.362 nan 8.150 nan 0.000 0.408 24 G N 0.387 108.841 108.800 -0.578 0.000 2.328 24 G HA2 0.633 4.592 3.960 -0.002 0.000 0.295 24 G HA3 0.633 4.592 3.960 -0.002 0.000 0.295 24 G C -3.558 170.743 174.900 -0.998 0.000 1.413 24 G CA -0.474 43.900 45.100 -1.211 0.000 0.817 24 G HN 0.669 nan 8.290 nan 0.000 0.546 25 P HA 0.167 nan 4.420 nan 0.000 0.265 25 P C 0.844 177.992 177.300 -0.253 0.000 1.193 25 P CA -0.027 62.816 63.100 -0.427 0.000 0.765 25 P CB 1.819 33.385 31.700 -0.222 0.000 0.823 26 V N 2.608 122.401 119.914 -0.202 0.000 2.649 26 V HA 0.084 4.203 4.120 -0.002 0.000 0.248 26 V C 1.315 177.359 176.094 -0.084 0.000 1.054 26 V CA 2.364 64.562 62.300 -0.170 0.000 1.073 26 V CB -0.320 31.344 31.823 -0.265 0.000 0.699 26 V HN 0.821 nan 8.190 nan 0.000 0.463 27 G N -1.964 106.812 108.800 -0.040 0.000 3.291 27 G HA2 0.189 4.148 3.960 -0.002 0.000 0.173 27 G HA3 0.189 4.148 3.960 -0.002 0.000 0.173 27 G C -0.124 174.790 174.900 0.023 0.000 1.099 27 G CA 0.355 45.458 45.100 0.006 0.000 0.794 27 G HN 0.094 nan 8.290 nan 0.000 0.651 28 D N 0.257 120.689 120.400 0.053 0.000 2.355 28 D HA 0.056 4.695 4.640 -0.002 0.000 0.218 28 D C -0.264 176.103 176.300 0.112 0.000 1.004 28 D CA 0.356 54.394 54.000 0.064 0.000 0.880 28 D CB 0.454 41.289 40.800 0.058 0.000 0.911 28 D HN 0.151 nan 8.370 nan 0.000 0.528 29 D N 1.019 121.513 120.400 0.156 0.000 2.347 29 D HA 0.048 4.687 4.640 -0.002 0.000 0.235 29 D C 1.289 177.773 176.300 0.306 0.000 1.149 29 D CA -0.279 53.870 54.000 0.248 0.000 0.850 29 D CB 0.969 41.938 40.800 0.281 0.000 1.061 29 D HN -0.151 nan 8.370 nan 0.000 0.487 30 M N 3.087 122.865 119.600 0.297 0.000 2.557 30 M HA -0.065 4.414 4.480 -0.002 0.000 0.259 30 M C 0.960 177.385 176.300 0.209 0.000 1.086 30 M CA 0.551 55.991 55.300 0.233 0.000 1.096 30 M CB -0.223 32.407 32.600 0.050 0.000 1.424 30 M HN 0.397 nan 8.290 nan 0.000 0.488 31 F N -1.561 118.539 119.950 0.251 0.000 2.797 31 F HA 0.001 4.527 4.527 -0.001 0.000 0.302 31 F C 0.796 176.842 175.800 0.409 0.000 1.130 31 F CA 0.130 58.289 58.000 0.265 0.000 1.387 31 F CB -0.118 38.993 39.000 0.186 0.000 1.107 31 F HN 0.119 nan 8.300 nan 0.000 0.577 32 H N -0.825 118.521 119.070 0.459 0.000 2.800 32 H HA 0.290 4.846 4.556 -0.001 0.000 0.322 32 H C -1.408 174.164 175.328 0.407 0.000 0.979 32 H CA -1.513 54.698 56.048 0.271 0.000 1.277 32 H CB 0.293 30.182 29.762 0.212 0.000 1.484 32 H HN -0.118 nan 8.280 nan 0.000 0.512 33 W N 3.007 124.243 121.300 -0.107 0.000 2.647 33 W HA 0.464 5.124 4.660 -0.001 0.000 0.353 33 W C -0.151 176.199 176.519 -0.282 0.000 1.080 33 W CA -0.758 56.481 57.345 -0.177 0.000 1.208 33 W CB 1.324 30.782 29.460 -0.003 0.000 1.396 33 W HN 0.607 nan 8.180 nan 0.000 0.573 34 Q N 1.403 121.195 119.800 -0.014 0.000 2.301 34 Q HA 0.801 5.140 4.340 -0.002 0.000 0.267 34 Q C -1.173 174.853 176.000 0.045 0.000 1.035 34 Q CA -0.587 55.224 55.803 0.015 0.000 0.856 34 Q CB 2.138 30.890 28.738 0.023 0.000 1.337 34 Q HN 0.543 nan 8.270 nan 0.000 0.450 35 A N 1.299 124.139 122.820 0.034 0.000 2.469 35 A HA 0.805 5.124 4.320 -0.002 0.000 0.299 35 A C -0.932 176.593 177.584 -0.097 0.000 1.098 35 A CA -0.415 51.611 52.037 -0.017 0.000 0.737 35 A CB 1.966 20.954 19.000 -0.020 0.000 1.312 35 A HN 0.796 nan 8.150 nan 0.000 0.414 36 T N -1.232 113.226 114.554 -0.160 0.000 2.907 36 T HA 0.783 5.132 4.350 -0.002 0.000 0.292 36 T C -0.702 173.915 174.700 -0.137 0.000 1.043 36 T CA -0.472 61.456 62.100 -0.286 0.000 1.003 36 T CB 1.103 69.694 68.868 -0.463 0.000 1.084 36 T HN 0.519 nan 8.240 nan 0.000 0.483 37 I N 2.241 122.775 120.570 -0.061 0.000 2.512 37 I HA 0.329 4.498 4.170 -0.002 0.000 0.287 37 I C -0.396 175.812 176.117 0.152 0.000 1.069 37 I CA -0.904 60.428 61.300 0.053 0.000 1.056 37 I CB 2.164 40.217 38.000 0.088 0.000 1.229 37 I HN 0.656 nan 8.210 nan 0.000 0.429 38 M N 4.995 124.656 119.600 0.103 0.000 2.185 38 M HA 0.408 4.887 4.480 -0.002 0.000 0.357 38 M C 0.695 177.139 176.300 0.239 0.000 1.260 38 M CA 0.002 55.391 55.300 0.150 0.000 1.124 38 M CB 1.003 33.648 32.600 0.075 0.000 1.600 38 M HN 0.696 nan 8.290 nan 0.000 0.467 39 G N 5.706 114.738 108.800 0.387 0.000 2.272 39 G HA2 0.230 4.189 3.960 -0.002 0.000 0.247 39 G HA3 0.230 4.189 3.960 -0.002 0.000 0.247 39 G C -2.781 172.273 174.900 0.256 0.000 1.272 39 G CA -0.958 44.392 45.100 0.417 0.000 0.921 39 G HN 0.473 nan 8.290 nan 0.000 0.495 40 P HA -0.019 nan 4.420 nan 0.000 0.264 40 P C 1.044 178.434 177.300 0.150 0.000 1.183 40 P CA -0.021 63.173 63.100 0.156 0.000 0.763 40 P CB 0.626 32.415 31.700 0.147 0.000 0.807 41 N N 1.972 120.738 118.700 0.110 0.000 2.132 41 N HA -0.204 4.536 4.740 -0.002 0.000 0.191 41 N C 0.653 176.214 175.510 0.084 0.000 1.015 41 N CA 1.106 54.209 53.050 0.090 0.000 0.864 41 N CB -0.063 38.464 38.487 0.067 0.000 1.006 41 N HN 0.539 nan 8.380 nan 0.000 0.430 42 D N -0.054 120.399 120.400 0.089 0.000 2.323 42 D HA -0.034 4.605 4.640 -0.002 0.000 0.209 42 D C 1.003 177.354 176.300 0.086 0.000 0.973 42 D CA 0.335 54.382 54.000 0.078 0.000 0.874 42 D CB -0.001 40.845 40.800 0.076 0.000 0.930 42 D HN 0.237 nan 8.370 nan 0.000 0.521 43 S N 0.929 116.698 115.700 0.114 0.000 2.672 43 S HA 0.281 4.750 4.470 -0.002 0.000 0.276 43 S C -1.707 172.902 174.600 0.014 0.000 1.207 43 S CA -1.081 57.186 58.200 0.111 0.000 1.002 43 S CB 2.212 65.562 63.200 0.250 0.000 0.998 43 S HN -0.198 nan 8.310 nan 0.000 0.542 44 P HA -0.055 nan 4.420 nan 0.000 0.228 44 P C 0.326 177.474 177.300 -0.253 0.000 1.151 44 P CA 1.056 64.000 63.100 -0.260 0.000 0.770 44 P CB -0.301 31.128 31.700 -0.451 0.000 0.786 45 Y N 0.456 120.850 120.300 0.157 0.000 2.490 45 Y HA 0.066 4.615 4.550 -0.002 0.000 0.281 45 Y C 1.517 177.582 175.900 0.275 0.000 1.174 45 Y CA -0.728 57.535 58.100 0.271 0.000 1.295 45 Y CB -0.753 37.846 38.460 0.230 0.000 1.062 45 Y HN 0.103 nan 8.280 nan 0.000 0.522 46 Q N 0.401 120.352 119.800 0.251 0.000 2.315 46 Q HA 0.311 4.650 4.340 -0.002 0.000 0.289 46 Q C 1.267 177.362 176.000 0.159 0.000 1.044 46 Q CA 0.817 56.738 55.803 0.196 0.000 0.920 46 Q CB 0.825 29.637 28.738 0.124 0.000 1.214 46 Q HN 0.462 nan 8.270 nan 0.000 0.392 47 G N 1.869 110.750 108.800 0.136 0.000 2.320 47 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.242 47 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.242 47 G C 0.477 175.412 174.900 0.059 0.000 1.033 47 G CA -0.244 44.906 45.100 0.083 0.000 0.620 47 G HN 1.199 nan 8.290 nan 0.000 0.517 48 G N -0.208 108.649 108.800 0.095 0.000 2.432 48 G HA2 0.513 4.472 3.960 -0.002 0.000 0.239 48 G HA3 0.513 4.472 3.960 -0.002 0.000 0.239 48 G C -0.054 174.713 174.900 -0.222 0.000 1.291 48 G CA 0.550 45.571 45.100 -0.133 0.000 0.863 48 G HN 1.095 nan 8.290 nan 0.000 0.560 49 V N 2.989 122.690 119.914 -0.356 0.000 2.328 49 V HA 0.356 4.475 4.120 -0.002 0.000 0.278 49 V C -0.682 175.182 176.094 -0.384 0.000 1.021 49 V CA -0.484 61.660 62.300 -0.260 0.000 0.838 49 V CB 0.465 32.210 31.823 -0.130 0.000 0.999 49 V HN 0.521 nan 8.190 nan 0.000 0.447 50 F N 4.749 124.714 119.950 0.024 0.000 2.411 50 F HA 0.622 5.148 4.527 -0.002 0.000 0.352 50 F C -0.048 175.757 175.800 0.008 0.000 1.123 50 F CA -0.585 57.518 58.000 0.173 0.000 1.044 50 F CB 1.064 40.259 39.000 0.325 0.000 1.135 50 F HN 0.280 nan 8.300 nan 0.000 0.461 51 F N 3.376 123.481 119.950 0.258 0.000 2.379 51 F HA 0.663 5.189 4.527 -0.002 0.000 0.332 51 F C -0.288 175.555 175.800 0.070 0.000 1.096 51 F CA -0.630 57.443 58.000 0.120 0.000 1.105 51 F CB 1.151 40.201 39.000 0.083 0.000 1.189 51 F HN 0.159 nan 8.300 nan 0.000 0.515 52 L N 0.893 122.175 121.223 0.099 0.000 2.350 52 L HA 0.608 4.947 4.340 -0.002 0.000 0.260 52 L C -0.196 176.686 176.870 0.020 0.000 1.015 52 L CA -0.607 54.199 54.840 -0.056 0.000 0.821 52 L CB 2.320 44.184 42.059 -0.325 0.000 1.370 52 L HN 0.503 nan 8.230 nan 0.000 0.416 53 T N 1.626 116.183 114.554 0.004 0.000 2.855 53 T HA 0.815 5.164 4.350 -0.002 0.000 0.281 53 T C -0.910 173.716 174.700 -0.123 0.000 1.007 53 T CA -0.284 61.817 62.100 0.002 0.000 1.009 53 T CB 0.478 69.416 68.868 0.116 0.000 0.983 53 T HN 0.388 nan 8.240 nan 0.000 0.455 54 I N 4.779 125.210 120.570 -0.231 0.000 2.499 54 I HA 0.406 4.575 4.170 -0.002 0.000 0.288 54 I C -0.580 175.218 176.117 -0.531 0.000 1.048 54 I CA -0.906 60.161 61.300 -0.388 0.000 1.062 54 I CB 1.825 39.563 38.000 -0.436 0.000 1.238 54 I HN 0.602 nan 8.210 nan 0.000 0.426 55 H N 6.243 125.111 119.070 -0.336 0.000 2.658 55 H HA 0.394 4.949 4.556 -0.001 0.000 0.337 55 H C -1.219 173.898 175.328 -0.352 0.000 1.009 55 H CA -0.516 55.408 56.048 -0.205 0.000 1.231 55 H CB 1.743 31.428 29.762 -0.128 0.000 1.508 55 H HN 0.312 nan 8.280 nan 0.000 0.517 56 F N 4.644 124.557 119.950 -0.061 0.000 2.404 56 F HA 0.246 4.773 4.527 -0.001 0.000 0.345 56 F C -1.614 174.248 175.800 0.103 0.000 1.110 56 F CA -1.857 56.034 58.000 -0.180 0.000 1.130 56 F CB 0.961 39.699 39.000 -0.437 0.000 1.129 56 F HN 0.339 nan 8.300 nan 0.000 0.500 57 P HA 0.089 nan 4.420 nan 0.000 0.276 57 P C 0.571 178.057 177.300 0.310 0.000 1.244 57 P CA -0.293 62.926 63.100 0.198 0.000 0.801 57 P CB 0.991 32.765 31.700 0.123 0.000 1.006 58 T N -3.069 111.591 114.554 0.178 0.000 2.962 58 T HA -0.099 4.250 4.350 -0.002 0.000 0.270 58 T C 0.769 175.624 174.700 0.258 0.000 1.088 58 T CA 1.187 63.403 62.100 0.192 0.000 1.127 58 T CB -0.650 68.232 68.868 0.023 0.000 0.883 58 T HN 0.223 nan 8.240 nan 0.000 0.493 59 D N 0.007 120.550 120.400 0.239 0.000 2.340 59 D HA 0.177 4.816 4.640 -0.002 0.000 0.217 59 D C -0.112 176.402 176.300 0.358 0.000 1.081 59 D CA -0.397 53.763 54.000 0.265 0.000 0.842 59 D CB -0.474 40.444 40.800 0.196 0.000 0.934 59 D HN 0.498 nan 8.370 nan 0.000 0.511 60 Y N 2.443 122.875 120.300 0.220 0.000 2.811 60 Y HA -0.008 4.541 4.550 -0.002 0.000 0.334 60 Y C -1.469 174.537 175.900 0.178 0.000 1.247 60 Y CA -0.975 57.232 58.100 0.178 0.000 1.526 60 Y CB 0.918 39.473 38.460 0.157 0.000 1.284 60 Y HN -0.029 nan 8.280 nan 0.000 0.586 61 P HA 0.086 nan 4.420 nan 0.000 0.254 61 P C -0.151 176.902 177.300 -0.411 0.000 1.494 61 P CA 0.543 63.064 63.100 -0.965 0.000 0.961 61 P CB -0.342 30.810 31.700 -0.914 0.000 1.493 62 F N -0.193 119.793 119.950 0.061 0.000 2.695 62 F HA 0.262 4.788 4.527 -0.002 0.000 0.303 62 F C 1.087 176.996 175.800 0.181 0.000 1.091 62 F CA 0.242 58.332 58.000 0.149 0.000 1.300 62 F CB 0.420 39.468 39.000 0.079 0.000 1.071 62 F HN -0.278 nan 8.300 nan 0.000 0.578 63 K N 0.949 121.488 120.400 0.231 0.000 2.426 63 K HA 0.407 4.726 4.320 -0.002 0.000 0.251 63 K C -2.869 173.522 176.600 -0.348 0.000 0.941 63 K CA -2.182 54.139 56.287 0.056 0.000 0.808 63 K CB 1.920 34.472 32.500 0.086 0.000 1.265 63 K HN -0.285 nan 8.250 nan 0.000 0.432 64 P HA 0.201 nan 4.420 nan 0.000 0.272 64 P C -2.472 174.427 177.300 -0.668 0.000 1.230 64 P CA -1.235 61.133 63.100 -1.219 0.000 0.788 64 P CB -0.283 31.059 31.700 -0.598 0.000 0.949 65 P HA 0.185 nan 4.420 nan 0.000 0.274 65 P C -0.523 176.534 177.300 -0.405 0.000 1.237 65 P CA -0.274 62.468 63.100 -0.596 0.000 0.793 65 P CB 0.705 31.894 31.700 -0.851 0.000 0.977 66 K N 1.244 121.466 120.400 -0.297 0.000 2.234 66 K HA 0.413 4.732 4.320 -0.002 0.000 0.277 66 K C -1.272 175.236 176.600 -0.154 0.000 1.038 66 K CA -0.598 55.592 56.287 -0.161 0.000 0.888 66 K CB 0.406 32.863 32.500 -0.072 0.000 1.091 66 K HN 0.189 nan 8.250 nan 0.000 0.467 67 V N 2.805 122.639 119.914 -0.133 0.000 2.588 67 V HA 0.760 4.880 4.120 -0.002 0.000 0.304 67 V C -0.770 175.280 176.094 -0.072 0.000 1.042 67 V CA -0.890 61.328 62.300 -0.138 0.000 0.877 67 V CB 1.342 33.057 31.823 -0.179 0.000 0.996 67 V HN 0.932 nan 8.190 nan 0.000 0.425 68 A N 3.601 126.388 122.820 -0.055 0.000 2.520 68 A HA 0.862 5.181 4.320 -0.002 0.000 0.298 68 A C -1.084 176.510 177.584 0.017 0.000 1.051 68 A CA -0.522 51.532 52.037 0.028 0.000 0.690 68 A CB 1.061 20.107 19.000 0.076 0.000 1.281 68 A HN 0.570 nan 8.150 nan 0.000 0.402 69 F N 1.111 121.079 119.950 0.030 0.000 2.506 69 F HA 0.308 4.834 4.527 -0.001 0.000 0.351 69 F C 1.958 177.821 175.800 0.105 0.000 1.136 69 F CA 1.534 59.579 58.000 0.075 0.000 1.298 69 F CB 1.376 40.413 39.000 0.062 0.000 1.145 69 F HN 0.652 nan 8.300 nan 0.000 0.593 70 T N -2.681 112.073 114.554 0.333 0.000 3.040 70 T HA 0.171 4.520 4.350 -0.002 0.000 0.266 70 T C 0.322 175.177 174.700 0.257 0.000 1.005 70 T CA -0.162 62.083 62.100 0.242 0.000 0.906 70 T CB -0.274 68.698 68.868 0.173 0.000 1.082 70 T HN 0.416 nan 8.240 nan 0.000 0.531 71 T N 2.942 117.731 114.554 0.392 0.000 2.794 71 T HA 0.468 4.817 4.350 -0.002 0.000 0.280 71 T C 0.047 174.947 174.700 0.334 0.000 0.987 71 T CA -0.719 61.602 62.100 0.368 0.000 0.993 71 T CB 1.423 70.592 68.868 0.502 0.000 0.939 71 T HN 0.244 nan 8.240 nan 0.000 0.449 72 R N 2.187 122.802 120.500 0.192 0.000 2.623 72 R HA 0.503 4.842 4.340 -0.002 0.000 0.271 72 R C -0.333 176.239 176.300 0.454 0.000 1.043 72 R CA 0.019 56.221 56.100 0.170 0.000 1.083 72 R CB 0.401 30.508 30.300 -0.322 0.000 0.974 72 R HN 0.575 nan 8.270 nan 0.000 0.436 73 I N 1.882 122.706 120.570 0.424 0.000 2.775 73 I HA 0.164 4.333 4.170 -0.002 0.000 0.295 73 I C -1.759 174.399 176.117 0.069 0.000 1.287 73 I CA -0.978 60.514 61.300 0.319 0.000 1.029 73 I CB 1.789 39.654 38.000 -0.224 0.000 1.282 73 I HN 0.595 nan 8.210 nan 0.000 0.426 74 Y N 7.023 127.241 120.300 -0.137 0.000 2.385 74 Y HA 0.598 5.147 4.550 -0.002 0.000 0.341 74 Y C -1.045 174.805 175.900 -0.083 0.000 0.965 74 Y CA 0.063 57.858 58.100 -0.509 0.000 1.180 74 Y CB 0.381 38.278 38.460 -0.938 0.000 1.139 74 Y HN 0.658 nan 8.280 nan 0.000 0.502 75 H N 6.713 125.506 119.070 -0.462 0.000 3.140 75 H HA 0.236 4.791 4.556 -0.001 0.000 0.336 75 H C -2.448 172.709 175.328 -0.284 0.000 1.142 75 H CA -1.481 54.440 56.048 -0.212 0.000 1.308 75 H CB 2.321 31.931 29.762 -0.253 0.000 1.970 75 H HN 0.320 nan 8.280 nan 0.000 0.521 76 P HA -0.052 nan 4.420 nan 0.000 0.230 76 P C 0.005 177.278 177.300 -0.045 0.000 1.158 76 P CA 0.854 63.840 63.100 -0.190 0.000 0.769 76 P CB 0.436 31.973 31.700 -0.272 0.000 0.807 77 N N -0.262 118.550 118.700 0.187 0.000 2.204 77 N HA 0.220 4.959 4.740 -0.002 0.000 0.219 77 N C 0.140 175.634 175.510 -0.026 0.000 1.151 77 N CA 0.061 53.163 53.050 0.087 0.000 0.867 77 N CB 1.082 39.632 38.487 0.106 0.000 1.043 77 N HN 0.271 nan 8.380 nan 0.000 0.516 78 I N 0.765 121.293 120.570 -0.071 0.000 2.500 78 I HA 0.192 4.361 4.170 -0.002 0.000 0.286 78 I C -0.239 175.818 176.117 -0.101 0.000 1.063 78 I CA -0.634 60.579 61.300 -0.144 0.000 1.062 78 I CB 1.813 39.585 38.000 -0.381 0.000 1.223 78 I HN -0.172 nan 8.210 nan 0.000 0.435 79 N N 2.183 120.855 118.700 -0.046 0.000 2.354 79 N HA 0.021 4.760 4.740 -0.002 0.000 0.246 79 N C 1.322 176.829 175.510 -0.004 0.000 1.285 79 N CA 0.124 53.160 53.050 -0.023 0.000 0.925 79 N CB 0.753 39.241 38.487 0.002 0.000 1.174 79 N HN 0.735 nan 8.380 nan 0.000 0.478 80 S N 0.470 116.182 115.700 0.021 0.000 2.419 80 S HA -0.182 4.287 4.470 -0.002 0.000 0.233 80 S C 1.120 175.761 174.600 0.069 0.000 1.016 80 S CA 1.213 59.454 58.200 0.068 0.000 0.974 80 S CB -0.336 62.913 63.200 0.082 0.000 0.786 80 S HN 0.777 nan 8.310 nan 0.000 0.492 81 N N 0.770 119.502 118.700 0.052 0.000 2.270 81 N HA 0.224 4.963 4.740 -0.002 0.000 0.198 81 N C 1.221 176.780 175.510 0.081 0.000 1.117 81 N CA 0.698 53.782 53.050 0.057 0.000 0.845 81 N CB -0.157 38.355 38.487 0.042 0.000 0.980 81 N HN 0.644 nan 8.380 nan 0.000 0.486 82 G N 0.140 108.994 108.800 0.091 0.000 2.195 82 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.246 82 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.246 82 G C 0.088 175.094 174.900 0.177 0.000 0.984 82 G CA 0.329 45.528 45.100 0.165 0.000 0.633 82 G HN 0.775 nan 8.290 nan 0.000 0.525 83 S N 0.522 116.280 115.700 0.096 0.000 2.573 83 S HA 0.634 5.103 4.470 -0.002 0.000 0.277 83 S C 0.507 175.147 174.600 0.068 0.000 1.346 83 S CA 0.273 58.516 58.200 0.072 0.000 1.034 83 S CB 1.447 64.669 63.200 0.036 0.000 0.879 83 S HN 1.496 nan 8.310 nan 0.000 0.528 84 I N -2.330 118.274 120.570 0.057 0.000 3.002 84 I HA 0.715 4.884 4.170 -0.002 0.000 0.310 84 I C -0.983 175.145 176.117 0.018 0.000 1.087 84 I CA -1.221 60.103 61.300 0.041 0.000 1.017 84 I CB 1.956 39.996 38.000 0.067 0.000 1.226 84 I HN 0.691 nan 8.210 nan 0.000 0.443 85 C N 5.126 124.432 119.300 0.011 0.000 3.002 85 C HA 0.588 5.047 4.460 -0.002 0.000 0.248 85 C C -0.461 174.537 174.990 0.014 0.000 1.153 85 C CA -0.421 58.603 59.018 0.010 0.000 1.502 85 C CB -1.082 26.661 27.740 0.005 0.000 1.805 85 C HN 0.650 nan 8.230 nan 0.000 0.450 86 L N 4.399 125.635 121.223 0.022 0.000 2.295 86 L HA 0.396 4.735 4.340 -0.002 0.000 0.285 86 L C 1.039 177.937 176.870 0.046 0.000 1.035 86 L CA -0.314 54.545 54.840 0.033 0.000 0.806 86 L CB 1.317 43.402 42.059 0.042 0.000 1.214 86 L HN 0.498 nan 8.230 nan 0.000 0.426 87 D N 2.327 122.753 120.400 0.043 0.000 2.149 87 D HA -0.181 4.458 4.640 -0.002 0.000 0.198 87 D C 1.952 178.303 176.300 0.085 0.000 0.990 87 D CA 1.642 55.673 54.000 0.051 0.000 0.839 87 D CB 0.168 40.990 40.800 0.037 0.000 0.948 87 D HN 0.693 nan 8.370 nan 0.000 0.460 88 I N -2.063 118.569 120.570 0.105 0.000 2.916 88 I HA -0.088 4.081 4.170 -0.002 0.000 0.267 88 I C 1.801 178.103 176.117 0.309 0.000 1.263 88 I CA 0.910 62.318 61.300 0.182 0.000 1.471 88 I CB -0.231 37.860 38.000 0.153 0.000 1.089 88 I HN -0.123 nan 8.210 nan 0.000 0.468 89 L N -0.122 121.208 121.223 0.178 0.000 2.640 89 L HA 0.302 4.641 4.340 -0.002 0.000 0.230 89 L C 2.130 179.031 176.870 0.051 0.000 1.123 89 L CA 0.043 54.942 54.840 0.098 0.000 0.900 89 L CB -0.165 41.907 42.059 0.022 0.000 1.146 89 L HN 0.204 nan 8.230 nan 0.000 0.484 90 R N -0.311 120.236 120.500 0.078 0.000 1.792 90 R HA 0.141 4.480 4.340 -0.002 0.000 0.139 90 R C 2.002 178.351 176.300 0.082 0.000 2.091 90 R CA 0.949 57.082 56.100 0.056 0.000 1.697 90 R CB -0.520 29.803 30.300 0.039 0.000 1.340 90 R HN 0.119 nan 8.270 nan 0.000 0.481 91 S N 0.522 116.268 115.700 0.076 0.000 2.524 91 S HA 0.077 4.546 4.470 -0.002 0.000 0.216 91 S C 1.087 175.745 174.600 0.097 0.000 0.987 91 S CA 0.145 58.391 58.200 0.078 0.000 0.909 91 S CB 0.413 63.644 63.200 0.051 0.000 0.781 91 S HN 0.197 nan 8.310 nan 0.000 0.521 92 Q N 0.449 120.318 119.800 0.114 0.000 2.157 92 Q HA 0.232 4.571 4.340 -0.002 0.000 0.229 92 Q C -0.550 175.519 176.000 0.115 0.000 0.827 92 Q CA -0.338 55.518 55.803 0.088 0.000 1.055 92 Q CB 0.062 28.830 28.738 0.050 0.000 1.157 92 Q HN 0.712 nan 8.270 nan 0.000 0.482 93 W N 2.715 124.017 121.300 0.004 0.000 2.181 93 W HA 0.217 4.876 4.660 -0.002 0.000 0.335 93 W C -0.318 176.190 176.519 -0.018 0.000 1.310 93 W CA 0.585 57.928 57.345 -0.004 0.000 1.226 93 W CB 0.866 30.331 29.460 0.009 0.000 1.155 93 W HN 0.017 nan 8.180 nan 0.000 0.565 94 S N 4.203 119.381 115.700 -0.870 0.000 2.595 94 S HA 0.461 4.930 4.470 -0.002 0.000 0.281 94 S C -2.258 171.740 174.600 -1.002 0.000 1.117 94 S CA -1.408 56.398 58.200 -0.656 0.000 0.873 94 S CB 2.391 65.374 63.200 -0.361 0.000 1.108 94 S HN 0.284 nan 8.310 nan 0.000 0.477 95 P HA 0.065 nan 4.420 nan 0.000 0.226 95 P C 1.197 178.210 177.300 -0.478 0.000 1.146 95 P CA 1.179 63.919 63.100 -0.600 0.000 0.773 95 P CB -0.188 31.087 31.700 -0.708 0.000 0.772 96 A N -1.042 121.518 122.820 -0.432 0.000 2.066 96 A HA -0.019 4.300 4.320 -0.002 0.000 0.218 96 A C 1.107 178.481 177.584 -0.350 0.000 1.157 96 A CA 0.578 52.427 52.037 -0.313 0.000 0.670 96 A CB -0.955 17.903 19.000 -0.237 0.000 0.804 96 A HN 0.138 nan 8.150 nan 0.000 0.453 97 L N 0.521 121.383 121.223 -0.602 0.000 2.453 97 L HA 0.407 4.746 4.340 -0.002 0.000 0.261 97 L C 0.693 177.367 176.870 -0.326 0.000 1.179 97 L CA -0.012 54.460 54.840 -0.614 0.000 0.813 97 L CB 1.069 42.481 42.059 -1.078 0.000 1.110 97 L HN 0.393 nan 8.230 nan 0.000 0.466 98 T N -2.729 111.817 114.554 -0.012 0.000 2.864 98 T HA 0.387 4.736 4.350 -0.002 0.000 0.299 98 T C 0.980 175.864 174.700 0.307 0.000 1.166 98 T CA -0.858 61.374 62.100 0.221 0.000 1.007 98 T CB 1.399 70.336 68.868 0.116 0.000 1.219 98 T HN 0.237 nan 8.240 nan 0.000 0.506 99 I N 1.212 121.970 120.570 0.312 0.000 2.208 99 I HA -0.141 4.028 4.170 -0.002 0.000 0.245 99 I C 2.788 179.004 176.117 0.164 0.000 1.097 99 I CA 1.713 63.142 61.300 0.215 0.000 1.363 99 I CB -1.542 36.580 38.000 0.204 0.000 1.051 99 I HN 0.901 nan 8.210 nan 0.000 0.413 100 S N 0.760 116.554 115.700 0.158 0.000 2.359 100 S HA -0.237 4.232 4.470 -0.002 0.000 0.224 100 S C 2.040 176.686 174.600 0.075 0.000 1.035 100 S CA 1.653 59.917 58.200 0.106 0.000 1.018 100 S CB -0.063 63.192 63.200 0.091 0.000 0.876 100 S HN 0.420 nan 8.310 nan 0.000 0.448 101 K N 0.200 120.643 120.400 0.072 0.000 2.097 101 K HA -0.022 4.297 4.320 -0.002 0.000 0.206 101 K C 2.064 178.700 176.600 0.060 0.000 1.049 101 K CA 1.408 57.723 56.287 0.046 0.000 0.933 101 K CB -0.375 32.132 32.500 0.012 0.000 0.717 101 K HN 0.250 nan 8.250 nan 0.000 0.442 102 V N 1.893 121.868 119.914 0.102 0.000 2.343 102 V HA -0.244 3.875 4.120 -0.002 0.000 0.247 102 V C 2.194 178.307 176.094 0.031 0.000 1.051 102 V CA 1.635 63.989 62.300 0.091 0.000 1.036 102 V CB -0.426 31.471 31.823 0.122 0.000 0.654 102 V HN 0.270 nan 8.190 nan 0.000 0.451 103 L N -0.883 120.355 121.223 0.025 0.000 2.046 103 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 103 L C 2.389 179.260 176.870 0.001 0.000 1.077 103 L CA 1.422 56.258 54.840 -0.007 0.000 0.747 103 L CB -0.499 41.563 42.059 0.005 0.000 0.896 103 L HN 0.293 nan 8.230 nan 0.000 0.432 104 L N -1.087 120.147 121.223 0.019 0.000 2.093 104 L HA -0.173 4.167 4.340 -0.002 0.000 0.208 104 L C 2.688 179.568 176.870 0.016 0.000 1.085 104 L CA 0.925 55.776 54.840 0.019 0.000 0.755 104 L CB -0.404 41.668 42.059 0.023 0.000 0.904 104 L HN 0.209 nan 8.230 nan 0.000 0.435 105 S N 0.158 115.868 115.700 0.017 0.000 2.368 105 S HA -0.115 4.354 4.470 -0.002 0.000 0.224 105 S C 1.946 176.549 174.600 0.005 0.000 1.029 105 S CA 1.179 59.388 58.200 0.015 0.000 0.988 105 S CB -0.228 62.986 63.200 0.023 0.000 0.838 105 S HN 0.296 nan 8.310 nan 0.000 0.462 106 I N 1.070 121.637 120.570 -0.006 0.000 2.226 106 I HA -0.229 3.940 4.170 -0.002 0.000 0.245 106 I C 2.374 178.478 176.117 -0.021 0.000 1.100 106 I CA 0.713 62.002 61.300 -0.018 0.000 1.374 106 I CB -0.586 37.389 38.000 -0.040 0.000 1.057 106 I HN 0.343 nan 8.210 nan 0.000 0.413 107 C N -0.141 119.155 119.300 -0.007 0.000 2.401 107 C HA -0.205 4.254 4.460 -0.002 0.000 0.276 107 C C 3.362 178.365 174.990 0.022 0.000 1.233 107 C CA 1.675 60.697 59.018 0.007 0.000 1.753 107 C CB -0.990 26.764 27.740 0.022 0.000 2.029 107 C HN 0.575 nan 8.230 nan 0.000 0.478 108 S N -0.124 115.590 115.700 0.024 0.000 2.368 108 S HA -0.100 4.369 4.470 -0.002 0.000 0.225 108 S C 1.783 176.411 174.600 0.046 0.000 1.030 108 S CA 1.217 59.439 58.200 0.037 0.000 0.999 108 S CB -0.335 62.882 63.200 0.028 0.000 0.844 108 S HN 0.631 nan 8.310 nan 0.000 0.459 109 L N 0.898 122.136 121.223 0.025 0.000 2.131 109 L HA -0.053 4.286 4.340 -0.002 0.000 0.210 109 L C 2.236 179.189 176.870 0.138 0.000 1.092 109 L CA 0.964 55.830 54.840 0.042 0.000 0.759 109 L CB -0.307 41.733 42.059 -0.032 0.000 0.903 109 L HN 0.406 nan 8.230 nan 0.000 0.435 110 L N -1.554 119.699 121.223 0.050 0.000 2.056 110 L HA -0.240 4.099 4.340 -0.002 0.000 0.207 110 L C 2.557 179.611 176.870 0.307 0.000 1.078 110 L CA 1.040 55.950 54.840 0.117 0.000 0.749 110 L CB -0.602 41.391 42.059 -0.110 0.000 0.901 110 L HN 0.403 nan 8.230 nan 0.000 0.433 111 C N -0.984 118.435 119.300 0.198 0.000 2.464 111 C HA -0.038 4.421 4.460 -0.002 0.000 0.278 111 C C 0.888 175.975 174.990 0.163 0.000 1.375 111 C CA 0.224 59.355 59.018 0.188 0.000 1.761 111 C CB -0.642 27.175 27.740 0.128 0.000 1.944 111 C HN 0.391 nan 8.230 nan 0.000 0.509 112 D N -0.414 120.059 120.400 0.122 0.000 2.468 112 D HA 0.296 4.935 4.640 -0.002 0.000 0.272 112 D C -2.700 173.596 176.300 -0.008 0.000 1.221 112 D CA -1.054 52.985 54.000 0.065 0.000 0.860 112 D CB 0.708 41.543 40.800 0.059 0.000 1.190 112 D HN 0.124 nan 8.370 nan 0.000 0.509 113 P HA 0.139 nan 4.420 nan 0.000 0.269 113 P C -0.311 176.799 177.300 -0.316 0.000 1.209 113 P CA -0.384 62.505 63.100 -0.353 0.000 0.776 113 P CB 0.564 31.642 31.700 -1.037 0.000 0.876 114 N N 3.117 121.705 118.700 -0.187 0.000 2.817 114 N HA 0.163 4.902 4.740 -0.002 0.000 0.234 114 N C -1.788 173.640 175.510 -0.137 0.000 1.066 114 N CA -2.521 50.459 53.050 -0.117 0.000 0.926 114 N CB 0.290 38.750 38.487 -0.046 0.000 1.176 114 N HN 0.177 nan 8.380 nan 0.000 0.506 115 P HA 0.029 nan 4.420 nan 0.000 0.233 115 P C 0.124 177.399 177.300 -0.041 0.000 1.167 115 P CA 0.682 63.724 63.100 -0.096 0.000 0.770 115 P CB 0.666 32.376 31.700 0.017 0.000 0.837 116 D N -0.446 119.937 120.400 -0.029 0.000 2.277 116 D HA -0.067 4.572 4.640 -0.002 0.000 0.208 116 D C 0.508 176.797 176.300 -0.019 0.000 0.962 116 D CA 1.104 55.094 54.000 -0.017 0.000 0.865 116 D CB -0.247 40.549 40.800 -0.008 0.000 0.939 116 D HN 0.053 nan 8.370 nan 0.000 0.510 117 D N -0.095 120.290 120.400 -0.026 0.000 2.886 117 D HA 0.158 4.797 4.640 -0.002 0.000 0.355 117 D C -2.592 173.692 176.300 -0.027 0.000 1.274 117 D CA -1.885 52.103 54.000 -0.020 0.000 0.836 117 D CB 0.672 41.464 40.800 -0.013 0.000 1.109 117 D HN 0.035 nan 8.370 nan 0.000 0.488 118 P HA 0.250 nan 4.420 nan 0.000 0.281 118 P C 0.622 177.902 177.300 -0.034 0.000 1.264 118 P CA -0.575 62.498 63.100 -0.045 0.000 0.824 118 P CB 2.053 33.717 31.700 -0.061 0.000 1.092 119 L N 0.240 121.441 121.223 -0.037 0.000 2.513 119 L HA 0.162 4.501 4.340 -0.002 0.000 0.222 119 L C 0.403 177.248 176.870 -0.042 0.000 1.096 119 L CA 0.368 55.190 54.840 -0.032 0.000 0.857 119 L CB 0.292 42.335 42.059 -0.027 0.000 1.026 119 L HN 0.092 nan 8.230 nan 0.000 0.469 120 V N -0.335 119.540 119.914 -0.065 0.000 2.320 120 V HA 0.225 4.345 4.120 -0.002 0.000 0.268 120 V C -1.804 174.245 176.094 -0.075 0.000 1.021 120 V CA -1.005 61.248 62.300 -0.079 0.000 0.813 120 V CB 1.022 32.765 31.823 -0.133 0.000 1.054 120 V HN -0.077 nan 8.190 nan 0.000 0.444 121 P HA -0.214 nan 4.420 nan 0.000 0.216 121 P C 1.698 178.984 177.300 -0.023 0.000 1.153 121 P CA 1.513 64.595 63.100 -0.029 0.000 0.858 121 P CB 0.497 32.188 31.700 -0.014 0.000 0.789 122 E N 0.003 120.193 120.200 -0.017 0.000 2.058 122 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 122 E C 1.884 178.488 176.600 0.007 0.000 0.997 122 E CA 1.454 57.858 56.400 0.007 0.000 0.801 122 E CB -0.907 28.808 29.700 0.024 0.000 0.746 122 E HN 0.145 nan 8.360 nan 0.000 0.450 123 I N 0.935 121.466 120.570 -0.065 0.000 2.252 123 I HA -0.212 3.957 4.170 -0.002 0.000 0.245 123 I C 2.648 178.751 176.117 -0.024 0.000 1.102 123 I CA 0.910 62.147 61.300 -0.105 0.000 1.385 123 I CB -0.529 37.216 38.000 -0.425 0.000 1.064 123 I HN 0.275 nan 8.210 nan 0.000 0.414 124 A N 0.827 123.609 122.820 -0.064 0.000 1.940 124 A HA -0.242 4.077 4.320 -0.002 0.000 0.219 124 A C 2.448 180.039 177.584 0.011 0.000 1.176 124 A CA 1.667 53.675 52.037 -0.049 0.000 0.631 124 A CB -0.631 18.333 19.000 -0.061 0.000 0.814 124 A HN 0.315 nan 8.150 nan 0.000 0.446 125 R N -0.480 120.027 120.500 0.013 0.000 2.070 125 R HA -0.115 4.224 4.340 -0.002 0.000 0.233 125 R C 1.992 178.310 176.300 0.030 0.000 1.137 125 R CA 1.749 57.861 56.100 0.019 0.000 0.945 125 R CB -0.330 29.983 30.300 0.021 0.000 0.845 125 R HN 0.476 nan 8.270 nan 0.000 0.430 126 I N 0.151 120.764 120.570 0.072 0.000 2.163 126 I HA -0.325 3.844 4.170 -0.002 0.000 0.243 126 I C 2.193 178.342 176.117 0.054 0.000 1.085 126 I CA 1.427 62.789 61.300 0.104 0.000 1.347 126 I CB -1.494 36.633 38.000 0.211 0.000 1.044 126 I HN 0.277 nan 8.210 nan 0.000 0.408 127 Y N 2.061 122.285 120.300 -0.128 0.000 2.069 127 Y HA -0.348 4.201 4.550 -0.002 0.000 0.278 127 Y C 2.722 178.469 175.900 -0.254 0.000 1.175 127 Y CA 2.311 60.145 58.100 -0.443 0.000 1.134 127 Y CB -0.145 37.888 38.460 -0.710 0.000 0.965 127 Y HN 0.093 nan 8.280 nan 0.000 0.498 128 K N -1.122 119.180 120.400 -0.163 0.000 2.025 128 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 128 K C 2.225 178.729 176.600 -0.161 0.000 1.049 128 K CA 2.021 58.208 56.287 -0.168 0.000 0.933 128 K CB -0.366 32.109 32.500 -0.042 0.000 0.714 128 K HN 0.522 nan 8.250 nan 0.000 0.438 129 T N -1.971 112.526 114.554 -0.095 0.000 3.031 129 T HA -0.038 4.311 4.350 -0.002 0.000 0.254 129 T C 0.633 175.297 174.700 -0.061 0.000 1.060 129 T CA 0.592 62.654 62.100 -0.064 0.000 1.135 129 T CB 0.264 69.115 68.868 -0.028 0.000 0.896 129 T HN -0.103 nan 8.240 nan 0.000 0.472 130 D N 0.388 120.757 120.400 -0.051 0.000 2.443 130 D HA 0.357 4.996 4.640 -0.002 0.000 0.281 130 D C 0.981 177.269 176.300 -0.019 0.000 1.210 130 D CA -0.481 53.503 54.000 -0.027 0.000 0.875 130 D CB 1.075 41.881 40.800 0.009 0.000 1.125 130 D HN 0.052 nan 8.370 nan 0.000 0.503 131 R N 1.370 121.815 120.500 -0.091 0.000 2.091 131 R HA -0.130 4.209 4.340 -0.002 0.000 0.238 131 R C 0.753 177.081 176.300 0.047 0.000 1.136 131 R CA 2.038 58.076 56.100 -0.104 0.000 0.959 131 R CB 0.065 30.235 30.300 -0.217 0.000 0.856 131 R HN 0.248 nan 8.270 nan 0.000 0.437 132 D N -0.558 119.852 120.400 0.016 0.000 2.178 132 D HA -0.111 4.528 4.640 -0.002 0.000 0.202 132 D C 1.540 177.858 176.300 0.030 0.000 0.974 132 D CA 1.088 55.102 54.000 0.023 0.000 0.841 132 D CB 0.014 40.815 40.800 0.001 0.000 0.953 132 D HN 0.226 nan 8.370 nan 0.000 0.478 133 K N -0.455 119.971 120.400 0.043 0.000 2.057 133 K HA -0.179 4.140 4.320 -0.002 0.000 0.206 133 K C 2.037 178.672 176.600 0.058 0.000 1.050 133 K CA 0.723 57.033 56.287 0.038 0.000 0.935 133 K CB -0.156 32.372 32.500 0.047 0.000 0.715 133 K HN 0.164 nan 8.250 nan 0.000 0.439 134 Y N 2.056 122.363 120.300 0.011 0.000 2.114 134 Y HA -0.300 4.249 4.550 -0.002 0.000 0.282 134 Y C 1.810 177.717 175.900 0.012 0.000 1.165 134 Y CA 2.006 60.150 58.100 0.074 0.000 1.148 134 Y CB -0.328 38.207 38.460 0.125 0.000 0.972 134 Y HN 0.186 nan 8.280 nan 0.000 0.504 135 N N 0.336 119.042 118.700 0.010 0.000 2.120 135 N HA -0.147 4.592 4.740 -0.002 0.000 0.188 135 N C 1.931 177.335 175.510 -0.177 0.000 1.024 135 N CA 1.638 54.621 53.050 -0.113 0.000 0.852 135 N CB -0.393 38.099 38.487 0.008 0.000 1.003 135 N HN 0.441 nan 8.380 nan 0.000 0.424 136 R N 0.497 120.929 120.500 -0.112 0.000 2.073 136 R HA 0.014 4.353 4.340 -0.002 0.000 0.234 136 R C 2.291 178.499 176.300 -0.155 0.000 1.134 136 R CA 0.946 56.984 56.100 -0.103 0.000 0.952 136 R CB -0.411 29.852 30.300 -0.062 0.000 0.850 136 R HN 0.265 nan 8.270 nan 0.000 0.433 137 I N 0.381 120.806 120.570 -0.243 0.000 2.252 137 I HA -0.241 3.928 4.170 -0.002 0.000 0.245 137 I C 2.270 178.108 176.117 -0.464 0.000 1.102 137 I CA 1.115 62.182 61.300 -0.388 0.000 1.385 137 I CB -0.257 37.337 38.000 -0.676 0.000 1.064 137 I HN 0.081 nan 8.210 nan 0.000 0.414 138 S N 0.437 115.820 115.700 -0.528 0.000 2.370 138 S HA -0.180 4.289 4.470 -0.002 0.000 0.226 138 S C 2.096 176.613 174.600 -0.139 0.000 1.033 138 S CA 1.277 59.255 58.200 -0.371 0.000 1.011 138 S CB -0.300 62.467 63.200 -0.721 0.000 0.852 138 S HN 0.351 nan 8.310 nan 0.000 0.457 139 R N 0.578 120.981 120.500 -0.162 0.000 2.096 139 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 139 R C 2.437 178.755 176.300 0.029 0.000 1.127 139 R CA 1.420 57.491 56.100 -0.048 0.000 0.968 139 R CB -0.265 29.996 30.300 -0.065 0.000 0.861 139 R HN 0.336 nan 8.270 nan 0.000 0.440 140 E N -0.051 120.163 120.200 0.024 0.000 2.072 140 E HA -0.191 4.158 4.350 -0.002 0.000 0.191 140 E C 1.505 178.173 176.600 0.113 0.000 0.985 140 E CA 1.314 57.740 56.400 0.043 0.000 0.801 140 E CB -0.270 29.451 29.700 0.035 0.000 0.750 140 E HN 0.240 nan 8.360 nan 0.000 0.452 141 W N 0.743 122.019 121.300 -0.040 0.000 2.402 141 W HA -0.031 4.628 4.660 -0.002 0.000 0.286 141 W C 2.393 179.019 176.519 0.180 0.000 1.221 141 W CA 1.861 59.273 57.345 0.112 0.000 1.257 141 W CB -0.756 28.874 29.460 0.284 0.000 1.120 141 W HN 0.077 nan 8.180 nan 0.000 0.551 142 T N 0.012 114.815 114.554 0.414 0.000 2.708 142 T HA -0.242 4.107 4.350 -0.002 0.000 0.266 142 T C 1.655 176.427 174.700 0.119 0.000 1.037 142 T CA 1.764 64.063 62.100 0.332 0.000 1.146 142 T CB -0.331 68.750 68.868 0.356 0.000 0.865 142 T HN 0.261 nan 8.240 nan 0.000 0.435 143 Q N 0.343 120.175 119.800 0.053 0.000 2.119 143 Q HA -0.035 4.304 4.340 -0.002 0.000 0.201 143 Q C 2.292 178.228 176.000 -0.108 0.000 0.972 143 Q CA 1.029 56.816 55.803 -0.025 0.000 0.847 143 Q CB -0.124 28.594 28.738 -0.034 0.000 0.903 143 Q HN 0.255 nan 8.270 nan 0.000 0.433 144 K N -0.080 120.181 120.400 -0.231 0.000 2.116 144 K HA -0.061 4.258 4.320 -0.002 0.000 0.203 144 K C 1.020 177.352 176.600 -0.446 0.000 1.052 144 K CA 1.218 57.220 56.287 -0.475 0.000 0.952 144 K CB 0.207 32.169 32.500 -0.895 0.000 0.729 144 K HN 0.266 nan 8.250 nan 0.000 0.446 145 Y N -2.549 117.736 120.300 -0.024 0.000 2.535 145 Y HA 0.347 4.896 4.550 -0.002 0.000 0.264 145 Y C 1.367 177.264 175.900 -0.005 0.000 1.087 145 Y CA -0.008 58.086 58.100 -0.011 0.000 1.285 145 Y CB 0.772 39.247 38.460 0.026 0.000 1.200 145 Y HN 0.029 nan 8.280 nan 0.000 0.514 146 A N -0.242 122.624 122.820 0.076 0.000 2.470 146 A HA 0.413 4.732 4.320 -0.002 0.000 0.251 146 A C 0.326 177.849 177.584 -0.102 0.000 1.245 146 A CA -0.114 51.844 52.037 -0.131 0.000 0.932 146 A CB -0.081 18.548 19.000 -0.619 0.000 1.037 146 A HN 0.169 nan 8.150 nan 0.000 0.522 147 M N 0.000 119.580 119.600 -0.033 0.000 2.572 147 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 147 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 147 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411