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 3jut_1_E DATA FIRST_RESID 1 DATA SEQUENCE KKPKLLYCSN GGHFLRILPD GTVDGTRDRS DQHIQLQLSA ESVGEVYIKS DATA SEQUENCE TETGQYLAMD TDGLLYGSQT PNEECLFLER LEENHYNTYI SKKHAEKNWF DATA SEQUENCE VGLKKNGSCK RGPRTHYGQK AILFLPLPVS 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 0.000 176.593 176.600 -0.012 0.000 0.988 1 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 1 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 2 K N 1.268 121.661 120.400 -0.011 0.000 2.319 2 K HA 0.279 4.590 4.320 -0.014 0.000 0.265 2 K C -2.174 174.414 176.600 -0.020 0.000 1.000 2 K CA -1.494 54.782 56.287 -0.018 0.000 0.943 2 K CB 0.019 32.509 32.500 -0.016 0.000 0.950 2 K HN -0.027 nan 8.250 nan 0.000 0.485 3 P HA 0.244 nan 4.420 nan 0.000 0.278 3 P C -1.093 176.192 177.300 -0.025 0.000 1.258 3 P CA -0.642 62.437 63.100 -0.035 0.000 0.811 3 P CB 0.813 32.480 31.700 -0.054 0.000 1.063 4 K N 0.170 120.560 120.400 -0.017 0.000 2.395 4 K HA 0.604 4.916 4.320 -0.014 0.000 0.247 4 K C -0.614 175.991 176.600 0.007 0.000 0.973 4 K CA -0.878 55.413 56.287 0.006 0.000 0.828 4 K CB 1.529 34.050 32.500 0.036 0.000 1.272 4 K HN 0.332 nan 8.250 nan 0.000 0.439 5 L N 2.050 123.298 121.223 0.042 0.000 2.344 5 L HA 0.532 4.863 4.340 -0.014 0.000 0.272 5 L C -0.546 176.472 176.870 0.246 0.000 1.035 5 L CA -1.021 53.883 54.840 0.106 0.000 0.807 5 L CB 0.835 42.913 42.059 0.032 0.000 1.237 5 L HN 0.315 nan 8.230 nan 0.000 0.442 6 L N 2.443 123.849 121.223 0.305 0.000 2.305 6 L HA 0.410 4.741 4.340 -0.014 0.000 0.284 6 L C -1.140 176.083 176.870 0.589 0.000 1.013 6 L CA -0.557 54.506 54.840 0.371 0.000 0.819 6 L CB 1.479 43.596 42.059 0.096 0.000 1.227 6 L HN 0.497 nan 8.230 nan 0.000 0.417 7 Y N 3.913 124.482 120.300 0.448 0.000 2.331 7 Y HA 0.378 4.919 4.550 -0.015 0.000 0.338 7 Y C -0.367 175.611 175.900 0.129 0.000 0.992 7 Y CA -0.641 57.602 58.100 0.238 0.000 1.121 7 Y CB 1.533 40.079 38.460 0.145 0.000 1.184 7 Y HN 0.613 nan 8.280 nan 0.000 0.469 8 C N 6.825 125.758 119.300 -0.611 0.000 2.239 8 C HA 0.283 4.734 4.460 -0.014 0.000 0.325 8 C C 1.453 175.924 174.990 -0.865 0.000 1.231 8 C CA 0.183 58.765 59.018 -0.727 0.000 1.652 8 C CB -1.076 26.288 27.740 -0.626 0.000 2.284 8 C HN 1.090 nan 8.230 nan 0.000 0.499 9 S N 4.472 119.828 115.700 -0.572 0.000 2.420 9 S HA -0.215 4.246 4.470 -0.014 0.000 0.237 9 S C 1.723 176.127 174.600 -0.328 0.000 1.023 9 S CA 1.843 59.838 58.200 -0.342 0.000 0.991 9 S CB -0.461 62.563 63.200 -0.293 0.000 0.792 9 S HN 0.892 nan 8.310 nan 0.000 0.488 10 N N 2.535 121.017 118.700 -0.362 0.000 2.025 10 N HA -0.057 4.674 4.740 -0.014 0.000 0.194 10 N C 1.604 177.012 175.510 -0.170 0.000 1.044 10 N CA 2.047 54.947 53.050 -0.250 0.000 0.851 10 N CB -0.932 37.408 38.487 -0.246 0.000 1.036 10 N HN 0.518 nan 8.380 nan 0.000 0.422 11 G N -3.054 105.666 108.800 -0.134 0.000 3.062 11 G HA2 0.368 4.319 3.960 -0.014 0.000 0.228 11 G HA3 0.368 4.319 3.960 -0.014 0.000 0.228 11 G C 0.541 175.244 174.900 -0.329 0.000 1.094 11 G CA 0.321 45.372 45.100 -0.082 0.000 0.782 11 G HN 0.669 nan 8.290 nan 0.000 0.541 12 G N -0.053 108.462 108.800 -0.474 0.000 2.164 12 G HA2 -0.200 3.751 3.960 -0.014 0.000 0.212 12 G HA3 -0.200 3.751 3.960 -0.014 0.000 0.212 12 G C -0.199 174.198 174.900 -0.838 0.000 1.031 12 G CA -0.076 44.625 45.100 -0.665 0.000 0.730 12 G HN 0.692 nan 8.290 nan 0.000 0.501 13 H N -1.043 117.651 119.070 -0.627 0.000 2.479 13 H HA 0.652 5.200 4.556 -0.014 0.000 0.335 13 H C 0.264 175.305 175.328 -0.478 0.000 1.142 13 H CA -0.498 55.301 56.048 -0.415 0.000 1.234 13 H CB 0.698 30.350 29.762 -0.184 0.000 1.503 13 H HN 0.152 nan 8.280 nan 0.000 0.510 14 F N 1.528 121.573 119.950 0.158 0.000 2.412 14 F HA 0.115 4.633 4.527 -0.015 0.000 0.348 14 F C 0.308 176.198 175.800 0.149 0.000 1.102 14 F CA -0.802 57.301 58.000 0.172 0.000 1.196 14 F CB 0.298 39.397 39.000 0.164 0.000 1.144 14 F HN 0.280 nan 8.300 nan 0.000 0.541 15 L N 4.115 125.524 121.223 0.311 0.000 2.453 15 L HA 0.303 4.634 4.340 -0.014 0.000 0.272 15 L C -0.117 176.824 176.870 0.118 0.000 1.182 15 L CA 0.248 55.182 54.840 0.157 0.000 0.858 15 L CB 0.227 42.291 42.059 0.008 0.000 1.120 15 L HN 0.704 nan 8.230 nan 0.000 0.474 16 R N 5.046 125.595 120.500 0.083 0.000 2.575 16 R HA 0.619 4.951 4.340 -0.014 0.000 0.293 16 R C -1.541 174.788 176.300 0.049 0.000 0.983 16 R CA -0.609 55.543 56.100 0.087 0.000 0.887 16 R CB 1.112 31.479 30.300 0.112 0.000 1.184 16 R HN 0.725 nan 8.270 nan 0.000 0.445 17 I N 6.033 126.636 120.570 0.055 0.000 2.390 17 I HA 0.264 4.425 4.170 -0.014 0.000 0.283 17 I C -0.091 176.048 176.117 0.037 0.000 1.016 17 I CA -0.641 60.680 61.300 0.034 0.000 1.151 17 I CB 1.410 39.419 38.000 0.015 0.000 1.293 17 I HN 0.408 nan 8.210 nan 0.000 0.458 18 L N 7.452 128.661 121.223 -0.023 0.000 2.453 18 L HA 0.230 4.562 4.340 -0.014 0.000 0.261 18 L C -1.202 175.591 176.870 -0.127 0.000 1.179 18 L CA -1.358 53.387 54.840 -0.157 0.000 0.813 18 L CB 0.574 42.551 42.059 -0.137 0.000 1.110 18 L HN 0.314 nan 8.230 nan 0.000 0.466 19 P HA -0.197 nan 4.420 nan 0.000 0.219 19 P C 0.443 177.726 177.300 -0.027 0.000 1.144 19 P CA 1.211 64.260 63.100 -0.085 0.000 0.806 19 P CB 0.013 31.650 31.700 -0.105 0.000 0.771 20 D N -2.522 117.857 120.400 -0.033 0.000 2.328 20 D HA 0.098 4.729 4.640 -0.014 0.000 0.221 20 D C 1.365 177.683 176.300 0.030 0.000 1.072 20 D CA 0.486 54.484 54.000 -0.003 0.000 0.850 20 D CB -0.747 40.044 40.800 -0.015 0.000 0.922 20 D HN 0.205 nan 8.370 nan 0.000 0.516 21 G N 0.034 108.861 108.800 0.045 0.000 2.176 21 G HA2 -0.262 3.690 3.960 -0.014 0.000 0.253 21 G HA3 -0.262 3.690 3.960 -0.014 0.000 0.253 21 G C 0.344 175.303 174.900 0.098 0.000 0.979 21 G CA 0.290 45.450 45.100 0.100 0.000 0.641 21 G HN 0.419 nan 8.290 nan 0.000 0.530 22 T N 1.455 116.037 114.554 0.047 0.000 2.799 22 T HA 0.446 4.787 4.350 -0.014 0.000 0.296 22 T C 0.558 175.277 174.700 0.032 0.000 0.947 22 T CA 0.095 62.218 62.100 0.038 0.000 1.141 22 T CB 1.938 70.812 68.868 0.010 0.000 0.891 22 T HN 0.462 nan 8.240 nan 0.000 0.533 23 V N 5.895 125.835 119.914 0.043 0.000 2.407 23 V HA 0.543 4.654 4.120 -0.014 0.000 0.278 23 V C 0.104 176.204 176.094 0.010 0.000 1.037 23 V CA -0.608 61.706 62.300 0.024 0.000 0.900 23 V CB 1.212 33.048 31.823 0.021 0.000 0.983 23 V HN 1.061 nan 8.190 nan 0.000 0.459 24 D N 3.213 123.615 120.400 0.004 0.000 3.103 24 D HA 0.548 5.180 4.640 -0.014 0.000 0.337 24 D C -0.279 176.015 176.300 -0.010 0.000 1.356 24 D CA -0.203 53.785 54.000 -0.021 0.000 0.951 24 D CB 1.544 42.327 40.800 -0.029 0.000 1.438 24 D HN 0.680 nan 8.370 nan 0.000 0.562 25 G N -1.710 107.052 108.800 -0.062 0.000 2.533 25 G HA2 0.565 4.516 3.960 -0.014 0.000 0.304 25 G HA3 0.565 4.516 3.960 -0.014 0.000 0.304 25 G C -1.404 173.577 174.900 0.134 0.000 1.263 25 G CA -0.519 44.590 45.100 0.015 0.000 0.964 25 G HN 0.551 nan 8.290 nan 0.000 0.479 26 T N -0.925 113.807 114.554 0.296 0.000 2.933 26 T HA 0.383 4.724 4.350 -0.014 0.000 0.305 26 T C 0.849 175.741 174.700 0.321 0.000 1.092 26 T CA -0.619 61.680 62.100 0.331 0.000 1.008 26 T CB 1.574 70.586 68.868 0.240 0.000 1.102 26 T HN 0.426 nan 8.240 nan 0.000 0.469 27 R N 1.464 122.071 120.500 0.180 0.000 2.236 27 R HA 0.082 4.413 4.340 -0.014 0.000 0.208 27 R C 0.142 176.605 176.300 0.273 0.000 1.036 27 R CA 0.062 56.207 56.100 0.074 0.000 1.001 27 R CB 0.083 30.330 30.300 -0.088 0.000 0.896 27 R HN 0.518 nan 8.270 nan 0.000 0.464 28 D N 1.300 121.854 120.400 0.257 0.000 2.363 28 D HA -0.043 4.589 4.640 -0.014 0.000 0.263 28 D C 0.732 177.167 176.300 0.225 0.000 1.258 28 D CA 0.257 54.383 54.000 0.209 0.000 0.907 28 D CB 0.723 41.602 40.800 0.131 0.000 1.107 28 D HN -0.002 nan 8.370 nan 0.000 0.495 29 R N 1.983 122.579 120.500 0.159 0.000 2.276 29 R HA -0.057 4.275 4.340 -0.014 0.000 0.203 29 R C 1.534 177.730 176.300 -0.172 0.000 1.017 29 R CA 0.814 56.795 56.100 -0.197 0.000 1.010 29 R CB 0.178 30.384 30.300 -0.157 0.000 0.900 29 R HN 0.382 nan 8.270 nan 0.000 0.469 30 S N -0.576 115.093 115.700 -0.052 0.000 2.593 30 S HA -0.034 4.428 4.470 -0.014 0.000 0.217 30 S C 0.369 174.943 174.600 -0.044 0.000 0.966 30 S CA -0.336 57.833 58.200 -0.052 0.000 0.914 30 S CB 0.035 63.222 63.200 -0.021 0.000 0.776 30 S HN 0.204 nan 8.310 nan 0.000 0.523 31 D N 1.878 122.265 120.400 -0.023 0.000 2.401 31 D HA 0.033 4.665 4.640 -0.014 0.000 0.254 31 D C 0.787 177.052 176.300 -0.059 0.000 1.192 31 D CA 0.060 54.065 54.000 0.008 0.000 0.885 31 D CB 0.890 41.738 40.800 0.081 0.000 1.147 31 D HN 0.209 nan 8.370 nan 0.000 0.478 32 Q N 2.645 122.376 119.800 -0.115 0.000 2.364 32 Q HA -0.163 4.169 4.340 -0.014 0.000 0.209 32 Q C 0.744 176.474 176.000 -0.450 0.000 0.977 32 Q CA 1.150 56.777 55.803 -0.292 0.000 0.885 32 Q CB -0.134 28.375 28.738 -0.381 0.000 0.941 32 Q HN 0.651 nan 8.270 nan 0.000 0.464 33 H N -0.587 118.476 119.070 -0.011 0.000 2.529 33 H HA 0.130 4.677 4.556 -0.015 0.000 0.277 33 H C 1.686 177.011 175.328 -0.006 0.000 1.004 33 H CA 0.098 56.141 56.048 -0.008 0.000 1.167 33 H CB 0.047 29.811 29.762 0.003 0.000 1.445 33 H HN 0.261 nan 8.280 nan 0.000 0.554 34 I N -2.174 118.413 120.570 0.029 0.000 3.860 34 I HA 0.113 4.274 4.170 -0.014 0.000 0.319 34 I C -0.028 176.071 176.117 -0.030 0.000 1.279 34 I CA -0.044 61.273 61.300 0.029 0.000 1.220 34 I CB 0.141 38.172 38.000 0.051 0.000 1.027 34 I HN -0.043 nan 8.210 nan 0.000 0.428 35 Q N 3.142 122.899 119.800 -0.071 0.000 2.307 35 Q HA 0.488 4.820 4.340 -0.014 0.000 0.261 35 Q C -0.886 175.073 176.000 -0.067 0.000 1.051 35 Q CA 0.028 55.783 55.803 -0.080 0.000 0.911 35 Q CB 1.219 29.897 28.738 -0.100 0.000 1.227 35 Q HN 0.481 nan 8.270 nan 0.000 0.418 36 L N 1.652 122.841 121.223 -0.057 0.000 2.334 36 L HA 0.507 4.838 4.340 -0.014 0.000 0.270 36 L C -0.198 176.638 176.870 -0.058 0.000 1.018 36 L CA -0.880 53.918 54.840 -0.069 0.000 0.811 36 L CB 1.369 43.377 42.059 -0.085 0.000 1.271 36 L HN 0.487 nan 8.230 nan 0.000 0.443 37 Q N 1.418 121.177 119.800 -0.068 0.000 2.330 37 Q HA 0.564 4.895 4.340 -0.014 0.000 0.269 37 Q C -1.683 174.301 176.000 -0.027 0.000 1.022 37 Q CA -0.757 55.021 55.803 -0.042 0.000 0.796 37 Q CB 2.167 30.874 28.738 -0.052 0.000 1.271 37 Q HN 0.455 nan 8.270 nan 0.000 0.450 38 L N 2.545 123.773 121.223 0.008 0.000 2.295 38 L HA 0.536 4.867 4.340 -0.014 0.000 0.285 38 L C -0.695 176.225 176.870 0.082 0.000 1.035 38 L CA 0.042 54.908 54.840 0.043 0.000 0.806 38 L CB 1.877 43.966 42.059 0.051 0.000 1.214 38 L HN 0.658 nan 8.230 nan 0.000 0.426 39 S N 2.070 117.851 115.700 0.135 0.000 2.571 39 S HA 0.873 5.335 4.470 -0.014 0.000 0.284 39 S C -0.660 174.038 174.600 0.162 0.000 1.128 39 S CA -0.814 57.477 58.200 0.151 0.000 0.970 39 S CB 1.747 65.062 63.200 0.191 0.000 1.039 39 S HN 0.710 nan 8.310 nan 0.000 0.485 40 A N 2.005 124.892 122.820 0.112 0.000 2.320 40 A HA 0.554 4.866 4.320 -0.014 0.000 0.287 40 A C 1.108 178.731 177.584 0.066 0.000 1.181 40 A CA -0.402 51.677 52.037 0.070 0.000 0.831 40 A CB 0.346 19.381 19.000 0.058 0.000 1.102 40 A HN 1.116 nan 8.150 nan 0.000 0.513 41 E N 2.500 122.702 120.200 0.003 0.000 2.086 41 E HA -0.107 4.235 4.350 -0.014 0.000 0.200 41 E C -0.024 176.596 176.600 0.034 0.000 1.012 41 E CA 1.783 58.191 56.400 0.014 0.000 0.812 41 E CB -0.065 29.568 29.700 -0.112 0.000 0.743 41 E HN 0.798 nan 8.360 nan 0.000 0.453 42 S N -1.763 113.947 115.700 0.017 0.000 2.638 42 S HA -0.089 4.372 4.470 -0.014 0.000 0.796 42 S C -1.119 173.482 174.600 0.003 0.000 0.752 42 S CA 0.023 58.221 58.200 -0.003 0.000 1.604 42 S CB -0.565 62.617 63.200 -0.030 0.000 1.157 42 S HN 0.352 nan 8.310 nan 0.000 0.253 43 V N 4.500 124.418 119.914 0.007 0.000 2.485 43 V HA 0.484 4.595 4.120 -0.014 0.000 0.287 43 V C 1.581 177.682 176.094 0.012 0.000 1.022 43 V CA 2.604 64.912 62.300 0.014 0.000 1.067 43 V CB 0.344 32.176 31.823 0.015 0.000 0.967 43 V HN 2.102 nan 8.190 nan 0.000 0.479 44 G N 4.752 113.566 108.800 0.024 0.000 2.217 44 G HA2 -0.195 3.756 3.960 -0.014 0.000 0.246 44 G HA3 -0.195 3.756 3.960 -0.014 0.000 0.246 44 G C 0.060 174.982 174.900 0.037 0.000 0.990 44 G CA 0.310 45.428 45.100 0.030 0.000 0.627 44 G HN 0.693 nan 8.290 nan 0.000 0.522 45 E N -0.094 120.114 120.200 0.013 0.000 2.195 45 E HA 0.628 4.969 4.350 -0.014 0.000 0.271 45 E C -0.072 176.518 176.600 -0.017 0.000 0.923 45 E CA -0.521 55.871 56.400 -0.014 0.000 0.790 45 E CB 2.838 32.480 29.700 -0.095 0.000 1.155 45 E HN 0.828 nan 8.360 nan 0.000 0.402 46 V N -0.672 119.246 119.914 0.007 0.000 3.007 46 V HA 0.517 4.629 4.120 -0.014 0.000 0.311 46 V C -1.372 174.701 176.094 -0.035 0.000 1.120 46 V CA -1.037 61.281 62.300 0.030 0.000 0.980 46 V CB 0.900 32.823 31.823 0.167 0.000 1.033 46 V HN 0.547 nan 8.190 nan 0.000 0.429 47 Y N 2.422 122.822 120.300 0.168 0.000 2.334 47 Y HA 0.718 5.246 4.550 -0.037 0.000 0.328 47 Y C 0.242 176.207 175.900 0.110 0.000 1.130 47 Y CA -0.944 57.286 58.100 0.217 0.000 1.163 47 Y CB 1.693 40.344 38.460 0.318 0.000 1.207 47 Y HN 0.556 nan 8.280 nan 0.000 0.471 48 I N 3.973 124.686 120.570 0.239 0.000 2.347 48 I HA 0.246 4.408 4.170 -0.014 0.000 0.283 48 I C -0.438 175.650 176.117 -0.049 0.000 1.058 48 I CA -0.520 60.770 61.300 -0.016 0.000 1.202 48 I CB 0.620 38.470 38.000 -0.249 0.000 1.386 48 I HN 0.462 nan 8.210 nan 0.000 0.475 49 K N 4.759 125.076 120.400 -0.138 0.000 2.164 49 K HA 0.473 4.784 4.320 -0.014 0.000 0.258 49 K C -0.145 176.328 176.600 -0.212 0.000 0.951 49 K CA -0.462 55.629 56.287 -0.327 0.000 0.844 49 K CB 1.708 33.839 32.500 -0.615 0.000 1.099 49 K HN 0.381 nan 8.250 nan 0.000 0.435 50 S N 1.655 117.241 115.700 -0.189 0.000 2.549 50 S HA 0.024 4.486 4.470 -0.014 0.000 0.283 50 S C 0.766 175.294 174.600 -0.120 0.000 1.320 50 S CA -0.206 57.928 58.200 -0.110 0.000 1.058 50 S CB 0.438 63.608 63.200 -0.051 0.000 0.882 50 S HN 0.751 nan 8.310 nan 0.000 0.498 51 T N 2.230 116.727 114.554 -0.096 0.000 3.043 51 T HA 0.033 4.375 4.350 -0.014 0.000 0.263 51 T C 1.492 176.145 174.700 -0.078 0.000 1.094 51 T CA 0.672 62.719 62.100 -0.088 0.000 1.127 51 T CB -0.204 68.617 68.868 -0.079 0.000 0.905 51 T HN 0.624 nan 8.240 nan 0.000 0.490 52 E N 2.174 122.325 120.200 -0.081 0.000 2.046 52 E HA -0.093 4.248 4.350 -0.014 0.000 0.190 52 E C 2.346 178.936 176.600 -0.017 0.000 0.982 52 E CA 1.929 58.283 56.400 -0.076 0.000 0.800 52 E CB -0.347 29.250 29.700 -0.173 0.000 0.756 52 E HN 0.680 nan 8.360 nan 0.000 0.449 53 T N -4.909 109.649 114.554 0.008 0.000 3.000 53 T HA 0.336 4.677 4.350 -0.014 0.000 0.248 53 T C 1.580 176.272 174.700 -0.013 0.000 1.034 53 T CA 0.618 62.733 62.100 0.026 0.000 1.060 53 T CB 0.514 69.425 68.868 0.072 0.000 0.983 53 T HN 0.337 nan 8.240 nan 0.000 0.482 54 G N 1.234 109.992 108.800 -0.071 0.000 2.175 54 G HA2 -0.241 3.710 3.960 -0.014 0.000 0.244 54 G HA3 -0.241 3.710 3.960 -0.014 0.000 0.244 54 G C -0.076 174.728 174.900 -0.160 0.000 0.982 54 G CA 0.094 45.120 45.100 -0.124 0.000 0.641 54 G HN 0.709 nan 8.290 nan 0.000 0.527 55 Q N -0.576 119.175 119.800 -0.082 0.000 2.392 55 Q HA 0.497 4.829 4.340 -0.014 0.000 0.262 55 Q C -0.633 175.284 176.000 -0.139 0.000 1.003 55 Q CA 0.029 55.828 55.803 -0.007 0.000 0.888 55 Q CB 0.513 29.276 28.738 0.041 0.000 1.260 55 Q HN 0.420 nan 8.270 nan 0.000 0.435 56 Y N 1.117 121.406 120.300 -0.019 0.000 2.331 56 Y HA 0.225 4.783 4.550 0.013 0.000 0.338 56 Y C -0.120 175.766 175.900 -0.023 0.000 0.992 56 Y CA -0.986 57.109 58.100 -0.009 0.000 1.121 56 Y CB 0.882 39.331 38.460 -0.020 0.000 1.184 56 Y HN 0.509 nan 8.280 nan 0.000 0.469 57 L N 3.539 124.837 121.223 0.124 0.000 2.559 57 L HA 0.361 4.693 4.340 -0.014 0.000 0.282 57 L C -0.073 176.903 176.870 0.177 0.000 1.232 57 L CA 0.579 55.466 54.840 0.079 0.000 0.885 57 L CB -0.409 41.643 42.059 -0.012 0.000 1.131 57 L HN 0.759 nan 8.230 nan 0.000 0.498 58 A N 6.212 128.979 122.820 -0.089 0.000 2.594 58 A HA 0.749 5.060 4.320 -0.014 0.000 0.291 58 A C -1.162 176.361 177.584 -0.101 0.000 1.105 58 A CA -0.688 51.230 52.037 -0.198 0.000 0.694 58 A CB 1.387 19.999 19.000 -0.647 0.000 1.291 58 A HN 0.753 nan 8.150 nan 0.000 0.410 59 M N 2.235 121.908 119.600 0.121 0.000 2.197 59 M HA 0.426 4.898 4.480 -0.014 0.000 0.301 59 M C -1.172 175.387 176.300 0.432 0.000 0.987 59 M CA -0.593 54.900 55.300 0.322 0.000 0.921 59 M CB 1.274 34.127 32.600 0.422 0.000 1.569 59 M HN 0.951 nan 8.290 nan 0.000 0.431 60 D N 2.268 122.966 120.400 0.497 0.000 2.433 60 D HA 0.162 4.794 4.640 -0.014 0.000 0.255 60 D C 1.005 177.532 176.300 0.379 0.000 1.226 60 D CA -0.033 54.214 54.000 0.412 0.000 1.015 60 D CB 0.445 41.378 40.800 0.222 0.000 1.091 60 D HN 0.693 nan 8.370 nan 0.000 0.527 61 T N -3.715 111.037 114.554 0.330 0.000 3.098 61 T HA -0.106 4.236 4.350 -0.014 0.000 0.266 61 T C 0.667 175.546 174.700 0.299 0.000 1.145 61 T CA 0.736 63.056 62.100 0.366 0.000 1.092 61 T CB -0.266 68.757 68.868 0.258 0.000 0.908 61 T HN 0.360 nan 8.240 nan 0.000 0.526 62 D N 0.937 121.443 120.400 0.176 0.000 2.360 62 D HA 0.226 4.857 4.640 -0.014 0.000 0.210 62 D C 1.659 177.842 176.300 -0.195 0.000 1.047 62 D CA 0.792 54.818 54.000 0.042 0.000 0.854 62 D CB 0.272 41.075 40.800 0.005 0.000 0.936 62 D HN 0.622 nan 8.370 nan 0.000 0.514 63 G N 1.268 109.990 108.800 -0.130 0.000 2.157 63 G HA2 -0.259 3.693 3.960 -0.014 0.000 0.239 63 G HA3 -0.259 3.693 3.960 -0.014 0.000 0.239 63 G C 0.104 174.933 174.900 -0.118 0.000 0.982 63 G CA -0.161 44.715 45.100 -0.374 0.000 0.650 63 G HN 0.303 nan 8.290 nan 0.000 0.527 64 L N 0.993 122.224 121.223 0.014 0.000 2.334 64 L HA 0.674 5.006 4.340 -0.014 0.000 0.277 64 L C 0.965 177.952 176.870 0.195 0.000 1.075 64 L CA -0.905 53.976 54.840 0.069 0.000 0.804 64 L CB 0.923 43.018 42.059 0.059 0.000 1.174 64 L HN 0.150 nan 8.230 nan 0.000 0.438 65 L N 4.771 126.089 121.223 0.159 0.000 2.397 65 L HA 0.305 4.636 4.340 -0.014 0.000 0.271 65 L C -0.748 176.259 176.870 0.229 0.000 1.148 65 L CA -0.107 54.832 54.840 0.165 0.000 0.825 65 L CB 0.374 42.479 42.059 0.077 0.000 1.117 65 L HN 0.571 nan 8.230 nan 0.000 0.456 66 Y N -0.043 120.318 120.300 0.100 0.000 2.670 66 Y HA 0.740 5.279 4.550 -0.019 0.000 0.334 66 Y C -0.283 175.673 175.900 0.094 0.000 1.185 66 Y CA -1.440 56.705 58.100 0.077 0.000 1.053 66 Y CB 1.286 39.787 38.460 0.068 0.000 1.298 66 Y HN 0.452 nan 8.280 nan 0.000 0.459 67 G N 0.964 109.853 108.800 0.149 0.000 2.335 67 G HA2 0.447 4.398 3.960 -0.014 0.000 0.314 67 G HA3 0.447 4.398 3.960 -0.014 0.000 0.314 67 G C -1.222 173.804 174.900 0.210 0.000 1.129 67 G CA -0.615 44.535 45.100 0.083 0.000 0.912 67 G HN 0.678 nan 8.290 nan 0.000 0.443 68 S N 1.513 117.301 115.700 0.145 0.000 2.489 68 S HA 0.219 4.681 4.470 -0.014 0.000 0.291 68 S C 1.214 175.945 174.600 0.219 0.000 1.151 68 S CA -0.632 57.716 58.200 0.247 0.000 1.082 68 S CB 1.392 64.702 63.200 0.183 0.000 1.019 68 S HN 0.635 nan 8.310 nan 0.000 0.492 69 Q N 1.782 121.688 119.800 0.176 0.000 2.230 69 Q HA 0.024 4.355 4.340 -0.014 0.000 0.202 69 Q C 0.410 176.501 176.000 0.153 0.000 0.963 69 Q CA 0.817 56.709 55.803 0.149 0.000 0.866 69 Q CB -0.026 28.770 28.738 0.096 0.000 0.931 69 Q HN 0.830 nan 8.270 nan 0.000 0.452 70 T N -0.267 114.335 114.554 0.080 0.000 2.885 70 T HA 0.454 4.796 4.350 -0.014 0.000 0.285 70 T C -2.753 171.765 174.700 -0.304 0.000 1.019 70 T CA -2.397 59.670 62.100 -0.055 0.000 1.010 70 T CB 2.004 70.847 68.868 -0.043 0.000 1.022 70 T HN -0.159 nan 8.240 nan 0.000 0.466 71 P HA 0.237 nan 4.420 nan 0.000 0.271 71 P C -0.834 176.254 177.300 -0.355 0.000 1.216 71 P CA -0.250 62.287 63.100 -0.938 0.000 0.776 71 P CB 0.639 31.601 31.700 -1.230 0.000 0.881 72 N N 0.359 118.947 118.700 -0.185 0.000 3.204 72 N HA 0.075 4.806 4.740 -0.014 0.000 0.285 72 N C 0.606 176.108 175.510 -0.014 0.000 1.536 72 N CA -0.706 52.305 53.050 -0.065 0.000 0.832 72 N CB 0.996 39.469 38.487 -0.023 0.000 1.645 72 N HN 0.370 nan 8.380 nan 0.000 0.586 73 E N 0.265 120.449 120.200 -0.027 0.000 2.209 73 E HA -0.199 4.143 4.350 -0.014 0.000 0.196 73 E C 0.550 177.090 176.600 -0.100 0.000 0.993 73 E CA 1.406 57.770 56.400 -0.061 0.000 0.819 73 E CB -0.043 29.616 29.700 -0.068 0.000 0.745 73 E HN 0.576 nan 8.360 nan 0.000 0.477 74 E N -0.674 119.493 120.200 -0.055 0.000 2.502 74 E HA -0.043 4.298 4.350 -0.014 0.000 0.194 74 E C 1.339 177.825 176.600 -0.190 0.000 1.062 74 E CA 0.217 56.577 56.400 -0.067 0.000 0.867 74 E CB 0.195 29.958 29.700 0.105 0.000 0.888 74 E HN 0.346 nan 8.360 nan 0.000 0.510 75 C N 0.773 119.991 119.300 -0.136 0.000 2.791 75 C HA 0.193 4.644 4.460 -0.014 0.000 0.270 75 C C 0.484 175.366 174.990 -0.181 0.000 1.257 75 C CA -0.590 58.401 59.018 -0.045 0.000 1.699 75 C CB -0.580 27.271 27.740 0.184 0.000 1.904 75 C HN 0.238 nan 8.230 nan 0.000 0.603 76 L N 1.105 122.079 121.223 -0.415 0.000 2.312 76 L HA 0.527 4.859 4.340 -0.014 0.000 0.281 76 L C -0.586 175.888 176.870 -0.661 0.000 1.070 76 L CA -0.203 54.352 54.840 -0.476 0.000 0.805 76 L CB 0.073 41.909 42.059 -0.372 0.000 1.174 76 L HN 0.114 nan 8.230 nan 0.000 0.434 77 F N 3.494 123.407 119.950 -0.062 0.000 2.551 77 F HA 0.494 5.018 4.527 -0.005 0.000 0.316 77 F C -0.181 175.649 175.800 0.051 0.000 1.089 77 F CA -0.749 57.273 58.000 0.037 0.000 0.915 77 F CB 1.411 40.481 39.000 0.116 0.000 1.186 77 F HN 0.113 nan 8.300 nan 0.000 0.456 78 L N 2.463 123.815 121.223 0.216 0.000 2.281 78 L HA 0.357 4.689 4.340 -0.014 0.000 0.285 78 L C 0.085 177.051 176.870 0.160 0.000 1.074 78 L CA -0.265 54.653 54.840 0.130 0.000 0.817 78 L CB 0.836 42.925 42.059 0.050 0.000 1.168 78 L HN 0.636 nan 8.230 nan 0.000 0.434 79 E N 4.793 125.067 120.200 0.124 0.000 2.200 79 E HA 0.340 4.682 4.350 -0.014 0.000 0.283 79 E C -0.912 175.664 176.600 -0.040 0.000 1.015 79 E CA -0.765 55.627 56.400 -0.014 0.000 0.819 79 E CB 0.804 30.560 29.700 0.093 0.000 1.081 79 E HN 0.442 nan 8.360 nan 0.000 0.397 80 R N 3.984 124.427 120.500 -0.096 0.000 2.750 80 R HA 0.405 4.736 4.340 -0.014 0.000 0.281 80 R C -0.667 175.616 176.300 -0.028 0.000 0.972 80 R CA -0.933 55.160 56.100 -0.012 0.000 0.912 80 R CB 1.216 31.557 30.300 0.069 0.000 1.187 80 R HN 0.598 nan 8.270 nan 0.000 0.464 81 L N 3.412 124.632 121.223 -0.005 0.000 2.255 81 L HA 0.229 4.561 4.340 -0.014 0.000 0.289 81 L C 0.455 177.308 176.870 -0.028 0.000 1.046 81 L CA -0.186 54.646 54.840 -0.014 0.000 0.816 81 L CB 0.809 42.854 42.059 -0.023 0.000 1.197 81 L HN 0.465 nan 8.230 nan 0.000 0.427 82 E N 2.440 122.644 120.200 0.006 0.000 2.849 82 E HA -0.025 4.316 4.350 -0.014 0.000 0.257 82 E C 0.422 176.983 176.600 -0.065 0.000 1.306 82 E CA -0.297 56.114 56.400 0.017 0.000 1.058 82 E CB 0.749 30.498 29.700 0.082 0.000 1.249 82 E HN 0.565 nan 8.360 nan 0.000 0.638 83 E N 0.811 120.994 120.200 -0.028 0.000 2.110 83 E HA -0.203 4.138 4.350 -0.014 0.000 0.193 83 E C 1.164 177.739 176.600 -0.041 0.000 0.988 83 E CA 1.449 57.809 56.400 -0.067 0.000 0.804 83 E CB -0.031 29.662 29.700 -0.012 0.000 0.745 83 E HN 0.396 nan 8.360 nan 0.000 0.458 84 N N -0.668 118.094 118.700 0.102 0.000 2.314 84 N HA -0.046 4.685 4.740 -0.014 0.000 0.200 84 N C -0.590 174.981 175.510 0.102 0.000 1.135 84 N CA 0.384 53.544 53.050 0.183 0.000 0.835 84 N CB 0.072 38.737 38.487 0.296 0.000 0.989 84 N HN 0.318 nan 8.380 nan 0.000 0.478 85 H N -1.806 117.245 119.070 -0.031 0.000 3.022 85 H HA -0.182 4.365 4.556 -0.014 0.000 0.258 85 H C -0.823 174.421 175.328 -0.140 0.000 1.212 85 H CA 0.530 56.529 56.048 -0.083 0.000 1.126 85 H CB -2.005 27.689 29.762 -0.114 0.000 1.267 85 H HN 0.314 nan 8.280 nan 0.000 0.345 86 Y N 1.187 121.543 120.300 0.093 0.000 2.301 86 Y HA 0.205 4.746 4.550 -0.015 0.000 0.328 86 Y C 1.438 177.370 175.900 0.053 0.000 1.242 86 Y CA -0.263 57.887 58.100 0.084 0.000 1.323 86 Y CB 0.537 39.026 38.460 0.048 0.000 1.266 86 Y HN 0.089 nan 8.280 nan 0.000 0.527 87 N N 0.754 119.597 118.700 0.239 0.000 2.509 87 N HA 0.337 5.069 4.740 -0.014 0.000 0.287 87 N C -0.480 175.070 175.510 0.065 0.000 1.121 87 N CA -0.283 52.802 53.050 0.058 0.000 0.977 87 N CB 1.563 40.030 38.487 -0.033 0.000 1.167 87 N HN 0.705 nan 8.380 nan 0.000 0.476 88 T N -1.618 112.856 114.554 -0.134 0.000 2.916 88 T HA 0.638 4.980 4.350 -0.014 0.000 0.292 88 T C -1.130 173.385 174.700 -0.308 0.000 1.055 88 T CA -0.660 61.453 62.100 0.022 0.000 1.009 88 T CB 0.952 69.926 68.868 0.177 0.000 1.118 88 T HN 0.318 nan 8.240 nan 0.000 0.497 89 Y N 1.070 121.567 120.300 0.328 0.000 2.346 89 Y HA 0.581 5.121 4.550 -0.015 0.000 0.332 89 Y C 0.102 176.148 175.900 0.244 0.000 0.985 89 Y CA -1.355 56.856 58.100 0.184 0.000 1.112 89 Y CB 1.561 39.946 38.460 -0.126 0.000 1.170 89 Y HN 0.844 nan 8.280 nan 0.000 0.447 90 I N -0.285 120.447 120.570 0.270 0.000 2.412 90 I HA 0.615 4.777 4.170 -0.014 0.000 0.296 90 I C 0.215 176.531 176.117 0.331 0.000 0.987 90 I CA -0.816 60.547 61.300 0.105 0.000 1.180 90 I CB 1.938 39.747 38.000 -0.318 0.000 1.340 90 I HN 0.519 nan 8.210 nan 0.000 0.455 91 S N 4.712 120.616 115.700 0.339 0.000 2.596 91 S HA -0.038 4.424 4.470 -0.014 0.000 0.298 91 S C 1.132 175.696 174.600 -0.059 0.000 1.255 91 S CA 0.053 58.313 58.200 0.100 0.000 1.083 91 S CB 0.339 63.700 63.200 0.268 0.000 0.837 91 S HN 0.937 nan 8.310 nan 0.000 0.499 92 K N 4.558 124.838 120.400 -0.200 0.000 2.025 92 K HA -0.126 4.186 4.320 -0.014 0.000 0.207 92 K C 2.106 178.583 176.600 -0.205 0.000 1.049 92 K CA 1.513 57.697 56.287 -0.172 0.000 0.933 92 K CB -0.279 32.106 32.500 -0.191 0.000 0.714 92 K HN 0.742 nan 8.250 nan 0.000 0.438 93 K N -0.293 119.942 120.400 -0.275 0.000 2.127 93 K HA -0.185 4.126 4.320 -0.014 0.000 0.208 93 K C 0.855 177.125 176.600 -0.551 0.000 1.047 93 K CA 1.590 57.633 56.287 -0.406 0.000 0.927 93 K CB -0.014 32.193 32.500 -0.490 0.000 0.716 93 K HN 0.351 nan 8.250 nan 0.000 0.450 94 H N -1.405 117.539 119.070 -0.212 0.000 2.475 94 H HA 0.257 4.808 4.556 -0.009 0.000 0.276 94 H C 1.078 176.217 175.328 -0.315 0.000 1.126 94 H CA 0.398 56.225 56.048 -0.368 0.000 1.023 94 H CB 0.805 30.257 29.762 -0.517 0.000 1.669 94 H HN 0.271 nan 8.280 nan 0.000 0.573 95 A N 1.572 124.308 122.820 -0.140 0.000 1.917 95 A HA -0.219 4.093 4.320 -0.014 0.000 0.219 95 A C 2.314 179.827 177.584 -0.118 0.000 1.182 95 A CA 1.930 53.896 52.037 -0.118 0.000 0.633 95 A CB -0.013 18.928 19.000 -0.099 0.000 0.819 95 A HN 0.408 nan 8.150 nan 0.000 0.448 96 E N 0.734 120.860 120.200 -0.123 0.000 2.274 96 E HA -0.144 4.197 4.350 -0.014 0.000 0.194 96 E C 1.368 177.913 176.600 -0.092 0.000 0.996 96 E CA 1.371 57.718 56.400 -0.088 0.000 0.840 96 E CB -0.455 29.198 29.700 -0.079 0.000 0.772 96 E HN 0.690 nan 8.360 nan 0.000 0.491 97 K N 0.374 120.659 120.400 -0.193 0.000 2.418 97 K HA 0.050 4.361 4.320 -0.014 0.000 0.195 97 K C -0.141 176.448 176.600 -0.018 0.000 1.035 97 K CA 0.371 56.547 56.287 -0.184 0.000 1.003 97 K CB -0.180 31.975 32.500 -0.575 0.000 0.793 97 K HN 0.079 nan 8.250 nan 0.000 0.494 98 N N 0.219 118.875 118.700 -0.073 0.000 2.726 98 N HA -0.137 4.595 4.740 -0.014 0.000 0.253 98 N C -1.613 173.912 175.510 0.025 0.000 1.059 98 N CA -0.024 52.955 53.050 -0.119 0.000 0.701 98 N CB -0.481 37.995 38.487 -0.019 0.000 0.899 98 N HN 0.219 nan 8.380 nan 0.000 0.548 99 W N 1.478 122.679 121.300 -0.165 0.000 2.358 99 W HA 0.415 5.067 4.660 -0.014 0.000 0.307 99 W C 0.183 176.663 176.519 -0.064 0.000 1.203 99 W CA -0.393 56.928 57.345 -0.039 0.000 1.279 99 W CB -0.353 29.112 29.460 0.009 0.000 1.264 99 W HN 0.068 nan 8.180 nan 0.000 0.474 100 F N 1.530 121.617 119.950 0.228 0.000 2.440 100 F HA 0.398 4.918 4.527 -0.011 0.000 0.328 100 F C 0.568 176.467 175.800 0.165 0.000 1.070 100 F CA -1.147 56.959 58.000 0.177 0.000 1.011 100 F CB 0.660 39.703 39.000 0.073 0.000 1.226 100 F HN -0.270 nan 8.300 nan 0.000 0.491 101 V N 1.990 122.129 119.914 0.375 0.000 2.529 101 V HA 0.460 4.572 4.120 -0.014 0.000 0.292 101 V C 0.469 176.778 176.094 0.359 0.000 1.028 101 V CA 0.187 62.611 62.300 0.206 0.000 1.074 101 V CB -0.012 31.755 31.823 -0.093 0.000 0.958 101 V HN 0.880 nan 8.190 nan 0.000 0.481 102 G N 4.429 113.384 108.800 0.257 0.000 2.718 102 G HA2 0.684 4.636 3.960 -0.014 0.000 0.295 102 G HA3 0.684 4.636 3.960 -0.014 0.000 0.295 102 G C -1.656 173.313 174.900 0.115 0.000 1.421 102 G CA -0.795 44.418 45.100 0.187 0.000 0.902 102 G HN 0.571 nan 8.290 nan 0.000 0.501 103 L N 1.381 122.615 121.223 0.017 0.000 2.356 103 L HA 0.459 4.790 4.340 -0.014 0.000 0.277 103 L C 0.520 177.320 176.870 -0.117 0.000 0.996 103 L CA -0.968 53.840 54.840 -0.053 0.000 0.822 103 L CB 2.225 44.251 42.059 -0.055 0.000 1.256 103 L HN 0.435 nan 8.230 nan 0.000 0.413 104 K N 1.703 122.035 120.400 -0.112 0.000 2.229 104 K HA 0.063 4.375 4.320 -0.014 0.000 0.250 104 K C 0.823 177.360 176.600 -0.105 0.000 1.016 104 K CA -0.206 56.018 56.287 -0.104 0.000 0.866 104 K CB 0.690 33.138 32.500 -0.087 0.000 1.028 104 K HN 0.492 nan 8.250 nan 0.000 0.514 105 K N 1.080 121.440 120.400 -0.066 0.000 2.147 105 K HA -0.156 4.155 4.320 -0.014 0.000 0.205 105 K C 1.182 177.809 176.600 0.044 0.000 1.049 105 K CA 1.582 57.862 56.287 -0.012 0.000 0.936 105 K CB -0.284 32.204 32.500 -0.021 0.000 0.722 105 K HN 0.549 nan 8.250 nan 0.000 0.446 106 N N 0.358 119.038 118.700 -0.033 0.000 2.421 106 N HA -0.001 4.731 4.740 -0.014 0.000 0.201 106 N C 0.840 176.220 175.510 -0.218 0.000 1.198 106 N CA 0.772 53.795 53.050 -0.044 0.000 0.838 106 N CB 0.118 38.583 38.487 -0.037 0.000 1.011 106 N HN 0.264 nan 8.380 nan 0.000 0.463 107 G N -0.518 107.956 108.800 -0.543 0.000 2.166 107 G HA2 -0.322 3.630 3.960 -0.014 0.000 0.260 107 G HA3 -0.322 3.630 3.960 -0.014 0.000 0.260 107 G C 0.070 174.738 174.900 -0.386 0.000 0.986 107 G CA 0.751 45.276 45.100 -0.957 0.000 0.683 107 G HN 0.896 nan 8.290 nan 0.000 0.527 108 S N -1.213 114.355 115.700 -0.221 0.000 2.654 108 S HA 0.582 5.044 4.470 -0.014 0.000 0.283 108 S C 0.833 175.376 174.600 -0.094 0.000 1.180 108 S CA -0.268 57.859 58.200 -0.123 0.000 1.021 108 S CB 1.898 65.049 63.200 -0.082 0.000 1.018 108 S HN 1.649 nan 8.310 nan 0.000 0.532 109 C N 3.378 122.647 119.300 -0.052 0.000 2.648 109 C HA 0.358 4.809 4.460 -0.014 0.000 0.419 109 C C 0.623 175.595 174.990 -0.030 0.000 1.352 109 C CA -0.503 58.500 59.018 -0.024 0.000 1.816 109 C CB -1.137 26.605 27.740 0.002 0.000 2.598 109 C HN 0.901 nan 8.230 nan 0.000 0.598 110 K N 3.995 124.382 120.400 -0.022 0.000 2.258 110 K HA 0.232 4.543 4.320 -0.014 0.000 0.264 110 K C 0.358 176.932 176.600 -0.043 0.000 1.007 110 K CA 0.022 56.288 56.287 -0.035 0.000 0.941 110 K CB 0.518 32.999 32.500 -0.031 0.000 0.966 110 K HN 0.765 nan 8.250 nan 0.000 0.480 111 R N 0.445 120.891 120.500 -0.090 0.000 2.349 111 R HA 0.077 4.409 4.340 -0.014 0.000 0.299 111 R C 1.427 177.573 176.300 -0.257 0.000 1.027 111 R CA -0.072 55.929 56.100 -0.165 0.000 0.958 111 R CB 1.167 31.350 30.300 -0.195 0.000 1.047 111 R HN 0.922 nan 8.270 nan 0.000 0.468 112 G N 4.392 112.969 108.800 -0.372 0.000 2.732 112 G HA2 -0.271 3.680 3.960 -0.014 0.000 0.222 112 G HA3 -0.271 3.680 3.960 -0.014 0.000 0.222 112 G C -0.831 173.497 174.900 -0.954 0.000 1.203 112 G CA 0.686 45.423 45.100 -0.604 0.000 0.780 112 G HN 0.524 nan 8.290 nan 0.000 0.621 113 P HA -0.044 nan 4.420 nan 0.000 0.228 113 P C 1.262 178.434 177.300 -0.213 0.000 1.151 113 P CA 0.784 63.480 63.100 -0.673 0.000 0.770 113 P CB 0.088 31.490 31.700 -0.497 0.000 0.786 114 R N -0.218 120.161 120.500 -0.201 0.000 2.300 114 R HA 0.113 4.444 4.340 -0.014 0.000 0.199 114 R C 1.186 177.513 176.300 0.044 0.000 0.920 114 R CA 0.415 56.483 56.100 -0.052 0.000 1.046 114 R CB -1.091 29.172 30.300 -0.062 0.000 0.984 114 R HN 0.307 nan 8.270 nan 0.000 0.493 115 T N 0.453 115.035 114.554 0.046 0.000 2.868 115 T HA 0.282 4.624 4.350 -0.014 0.000 0.292 115 T C 0.230 175.090 174.700 0.266 0.000 1.028 115 T CA -0.405 61.771 62.100 0.127 0.000 1.059 115 T CB 1.124 70.103 68.868 0.184 0.000 0.991 115 T HN 0.420 nan 8.240 nan 0.000 0.531 116 H N -0.712 118.373 119.070 0.026 0.000 3.037 116 H HA 0.203 4.751 4.556 -0.015 0.000 0.336 116 H C -1.515 173.736 175.328 -0.129 0.000 1.323 116 H CA -1.051 55.025 56.048 0.046 0.000 1.159 116 H CB 0.005 29.817 29.762 0.083 0.000 1.882 116 H HN 0.682 nan 8.280 nan 0.000 0.535 117 Y N 0.806 121.165 120.300 0.099 0.000 2.969 117 Y HA 0.112 4.654 4.550 -0.014 0.000 0.339 117 Y C 1.872 177.679 175.900 -0.155 0.000 1.272 117 Y CA 2.671 60.744 58.100 -0.046 0.000 1.577 117 Y CB 0.193 38.720 38.460 0.112 0.000 1.234 117 Y HN 1.058 nan 8.280 nan 0.000 0.590 118 G N 2.155 110.929 108.800 -0.044 0.000 2.176 118 G HA2 -0.277 3.674 3.960 -0.014 0.000 0.253 118 G HA3 -0.277 3.674 3.960 -0.014 0.000 0.253 118 G C -0.058 174.688 174.900 -0.257 0.000 0.979 118 G CA -0.208 44.831 45.100 -0.102 0.000 0.641 118 G HN 0.592 nan 8.290 nan 0.000 0.530 119 Q N -0.236 119.293 119.800 -0.450 0.000 2.288 119 Q HA 0.447 4.779 4.340 -0.014 0.000 0.254 119 Q C 1.310 177.094 176.000 -0.360 0.000 0.932 119 Q CA -0.181 55.363 55.803 -0.432 0.000 0.902 119 Q CB 1.101 29.526 28.738 -0.521 0.000 1.203 119 Q HN 0.311 nan 8.270 nan 0.000 0.415 120 K N 1.583 121.804 120.400 -0.298 0.000 2.283 120 K HA -0.142 4.169 4.320 -0.014 0.000 0.202 120 K C 1.575 177.949 176.600 -0.378 0.000 1.048 120 K CA 1.074 57.169 56.287 -0.320 0.000 0.948 120 K CB 0.066 32.418 32.500 -0.248 0.000 0.742 120 K HN 0.705 nan 8.250 nan 0.000 0.458 121 A N 1.066 123.684 122.820 -0.336 0.000 2.066 121 A HA -0.070 4.242 4.320 -0.014 0.000 0.218 121 A C 1.833 179.189 177.584 -0.381 0.000 1.157 121 A CA 1.003 52.845 52.037 -0.324 0.000 0.670 121 A CB -0.531 18.339 19.000 -0.218 0.000 0.804 121 A HN 0.484 nan 8.150 nan 0.000 0.453 122 I N -3.382 116.948 120.570 -0.401 0.000 3.883 122 I HA 0.325 4.486 4.170 -0.014 0.000 0.326 122 I C -0.246 175.679 176.117 -0.321 0.000 1.283 122 I CA -0.115 60.998 61.300 -0.312 0.000 1.161 122 I CB 0.045 37.706 38.000 -0.566 0.000 1.012 122 I HN -0.053 nan 8.210 nan 0.000 0.421 123 L N 2.289 123.182 121.223 -0.550 0.000 2.255 123 L HA 0.475 4.806 4.340 -0.014 0.000 0.289 123 L C -1.105 175.450 176.870 -0.525 0.000 1.046 123 L CA -0.264 54.314 54.840 -0.437 0.000 0.816 123 L CB 0.644 42.348 42.059 -0.592 0.000 1.197 123 L HN 0.034 nan 8.230 nan 0.000 0.427 124 F N 3.698 123.719 119.950 0.118 0.000 2.508 124 F HA 0.462 4.982 4.527 -0.011 0.000 0.325 124 F C -0.182 175.844 175.800 0.377 0.000 1.090 124 F CA -0.836 57.307 58.000 0.238 0.000 0.945 124 F CB 1.818 40.986 39.000 0.279 0.000 1.156 124 F HN 0.177 nan 8.300 nan 0.000 0.463 125 L N 6.225 127.794 121.223 0.577 0.000 2.294 125 L HA 0.541 4.873 4.340 -0.014 0.000 0.283 125 L C -2.426 174.680 176.870 0.393 0.000 1.015 125 L CA -3.058 52.049 54.840 0.445 0.000 0.831 125 L CB 1.070 43.382 42.059 0.423 0.000 1.217 125 L HN 0.233 nan 8.230 nan 0.000 0.420 126 P HA 0.223 nan 4.420 nan 0.000 0.276 126 P C -1.039 176.365 177.300 0.173 0.000 1.243 126 P CA -0.036 63.206 63.100 0.237 0.000 0.768 126 P CB 0.931 32.746 31.700 0.192 0.000 0.856 127 L N 5.450 126.776 121.223 0.171 0.000 2.323 127 L HA 0.554 4.885 4.340 -0.014 0.000 0.265 127 L C -2.298 174.607 176.870 0.059 0.000 1.012 127 L CA -2.924 51.985 54.840 0.114 0.000 0.820 127 L CB 2.185 44.342 42.059 0.164 0.000 1.334 127 L HN 0.124 nan 8.230 nan 0.000 0.427 128 P HA 0.005 nan 4.420 nan 0.000 0.272 128 P C -0.749 176.526 177.300 -0.041 0.000 1.223 128 P CA -0.257 62.839 63.100 -0.006 0.000 0.784 128 P CB 0.761 32.455 31.700 -0.010 0.000 0.923 129 V N 2.675 122.552 119.914 -0.061 0.000 2.439 129 V HA 0.131 4.242 4.120 -0.014 0.000 0.271 129 V C 0.741 176.784 176.094 -0.085 0.000 1.040 129 V CA 0.123 62.359 62.300 -0.107 0.000 1.002 129 V CB -0.151 31.606 31.823 -0.109 0.000 1.000 129 V HN 0.750 nan 8.190 nan 0.000 0.477 130 S N 0.000 115.640 115.700 -0.100 0.000 2.498 130 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 130 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 130 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517