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 3lw3_1_A DATA FIRST_RESID 9 DATA SEQUENCE EEGLLVCTRL DQNLCAELIS FGSGKATVCL TPKEFMLCED DVVHAGFIVG DATA SEQUENCE AASFAALCAL NKKNSLISSM KVNLLAPIEI KQEIYFNATI THTSSKKSTI DATA SEQUENCE RVEGEFMEIK VFEGDFEILV F 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.702 176.600 0.171 0.000 1.382 9 E CA 0.000 56.516 56.400 0.193 0.000 0.976 9 E CB 0.000 29.763 29.700 0.105 0.000 0.812 10 E N -0.083 120.233 120.200 0.193 0.000 2.283 10 E HA 0.508 4.842 4.350 -0.028 0.000 0.278 10 E C 1.103 177.848 176.600 0.241 0.000 1.027 10 E CA 0.233 56.726 56.400 0.155 0.000 0.843 10 E CB 1.063 30.823 29.700 0.100 0.000 1.062 10 E HN 0.121 nan 8.360 nan 0.000 0.401 11 G N 2.536 111.447 108.800 0.185 0.000 2.205 11 G HA2 -0.304 3.639 3.960 -0.028 0.000 0.261 11 G HA3 -0.304 3.639 3.960 -0.028 0.000 0.261 11 G C -0.080 174.971 174.900 0.252 0.000 0.980 11 G CA 0.209 45.442 45.100 0.223 0.000 0.632 11 G HN 0.581 nan 8.290 nan 0.000 0.533 12 L N 1.440 122.746 121.223 0.138 0.000 2.315 12 L HA 0.627 4.950 4.340 -0.028 0.000 0.283 12 L C 1.283 178.099 176.870 -0.090 0.000 1.089 12 L CA -0.114 54.600 54.840 -0.210 0.000 0.833 12 L CB 0.642 42.474 42.059 -0.380 0.000 1.170 12 L HN 0.140 nan 8.230 nan 0.000 0.442 13 L N 5.993 127.166 121.223 -0.082 0.000 2.607 13 L HA 0.206 4.529 4.340 -0.028 0.000 0.228 13 L C -0.015 176.841 176.870 -0.023 0.000 1.123 13 L CA -0.200 54.625 54.840 -0.024 0.000 0.890 13 L CB 0.076 42.138 42.059 0.005 0.000 1.103 13 L HN 0.569 nan 8.230 nan 0.000 0.468 14 V N -5.308 114.579 119.914 -0.046 0.000 2.864 14 V HA 0.421 4.524 4.120 -0.028 0.000 0.314 14 V C 0.502 176.613 176.094 0.029 0.000 1.073 14 V CA -1.405 60.891 62.300 -0.007 0.000 0.956 14 V CB 1.448 33.264 31.823 -0.012 0.000 1.023 14 V HN 0.180 nan 8.190 nan 0.000 0.435 15 C N 2.536 121.855 119.300 0.032 0.000 4.056 15 C HA -0.165 4.278 4.460 -0.028 0.000 0.302 15 C C 2.225 177.206 174.990 -0.015 0.000 1.356 15 C CA 1.419 60.444 59.018 0.012 0.000 2.074 15 C CB -3.082 24.681 27.740 0.039 0.000 1.328 15 C HN 1.487 nan 8.230 nan 0.000 0.684 16 T N -2.105 112.441 114.554 -0.013 0.000 2.849 16 T HA -0.152 4.182 4.350 -0.028 0.000 0.270 16 T C 1.543 176.222 174.700 -0.034 0.000 1.066 16 T CA 1.460 63.550 62.100 -0.017 0.000 1.130 16 T CB -0.079 68.783 68.868 -0.010 0.000 0.864 16 T HN 0.715 nan 8.240 nan 0.000 0.481 17 R N 0.195 120.667 120.500 -0.047 0.000 2.334 17 R HA 0.403 4.726 4.340 -0.028 0.000 0.216 17 R C 0.252 176.501 176.300 -0.085 0.000 0.905 17 R CA -0.254 55.813 56.100 -0.055 0.000 1.064 17 R CB -0.372 29.900 30.300 -0.047 0.000 1.046 17 R HN 0.414 nan 8.270 nan 0.000 0.508 18 L N 2.195 123.343 121.223 -0.125 0.000 2.367 18 L HA 0.113 4.436 4.340 -0.028 0.000 0.275 18 L C -0.054 176.700 176.870 -0.192 0.000 1.129 18 L CA -0.039 54.683 54.840 -0.197 0.000 0.839 18 L CB 0.753 42.603 42.059 -0.348 0.000 1.133 18 L HN -0.130 nan 8.230 nan 0.000 0.453 19 D N 3.802 124.110 120.400 -0.154 0.000 2.352 19 D HA 0.055 4.678 4.640 -0.028 0.000 0.245 19 D C 0.710 176.930 176.300 -0.133 0.000 1.224 19 D CA 0.212 54.143 54.000 -0.114 0.000 0.879 19 D CB 1.114 41.870 40.800 -0.073 0.000 1.057 19 D HN 0.657 nan 8.370 nan 0.000 0.491 20 Q N 2.620 122.341 119.800 -0.132 0.000 2.226 20 Q HA -0.181 4.142 4.340 -0.028 0.000 0.204 20 Q C 1.401 177.387 176.000 -0.023 0.000 0.975 20 Q CA 0.851 56.583 55.803 -0.118 0.000 0.866 20 Q CB 0.034 28.744 28.738 -0.048 0.000 0.915 20 Q HN 0.461 nan 8.270 nan 0.000 0.440 21 N N 0.702 119.405 118.700 0.005 0.000 2.289 21 N HA -0.120 4.603 4.740 -0.028 0.000 0.184 21 N C 1.226 176.823 175.510 0.145 0.000 1.016 21 N CA 0.862 53.948 53.050 0.061 0.000 0.872 21 N CB 0.002 38.520 38.487 0.053 0.000 0.973 21 N HN 0.195 nan 8.380 nan 0.000 0.433 22 L N -1.106 120.189 121.223 0.121 0.000 2.591 22 L HA 0.120 4.443 4.340 -0.028 0.000 0.228 22 L C 1.601 178.639 176.870 0.280 0.000 1.133 22 L CA -0.152 54.847 54.840 0.264 0.000 0.880 22 L CB -0.100 42.057 42.059 0.164 0.000 1.033 22 L HN 0.409 nan 8.230 nan 0.000 0.450 23 C N -1.009 118.357 119.300 0.110 0.000 3.226 23 C HA 0.782 5.225 4.460 -0.028 0.000 0.173 23 C C 0.141 175.158 174.990 0.044 0.000 2.588 23 C CA 0.529 59.580 59.018 0.055 0.000 1.088 23 C CB 0.835 28.489 27.740 -0.144 0.000 1.236 23 C HN 0.343 nan 8.230 nan 0.000 0.720 24 A N 0.641 123.484 122.820 0.037 0.000 2.590 24 A HA 0.535 4.838 4.320 -0.028 0.000 0.294 24 A C -1.418 176.269 177.584 0.172 0.000 1.046 24 A CA -0.257 51.844 52.037 0.106 0.000 0.684 24 A CB 0.195 19.281 19.000 0.143 0.000 1.279 24 A HN 0.564 nan 8.150 nan 0.000 0.415 25 E N 1.173 121.452 120.200 0.132 0.000 2.223 25 E HA 0.344 4.677 4.350 -0.028 0.000 0.282 25 E C -0.786 175.932 176.600 0.196 0.000 1.046 25 E CA -0.639 55.852 56.400 0.151 0.000 0.857 25 E CB 0.603 30.355 29.700 0.087 0.000 1.055 25 E HN 0.612 nan 8.360 nan 0.000 0.409 26 L N 6.880 128.260 121.223 0.261 0.000 2.562 26 L HA -0.035 4.288 4.340 -0.028 0.000 0.271 26 L C 0.499 177.457 176.870 0.147 0.000 1.167 26 L CA 0.456 55.389 54.840 0.154 0.000 0.917 26 L CB 0.359 42.505 42.059 0.144 0.000 1.187 26 L HN 0.716 nan 8.230 nan 0.000 0.482 27 I N 2.289 122.940 120.570 0.135 0.000 2.556 27 I HA 0.138 4.292 4.170 -0.028 0.000 0.251 27 I C 0.860 177.057 176.117 0.133 0.000 1.105 27 I CA 0.966 62.355 61.300 0.147 0.000 1.436 27 I CB -0.885 37.229 38.000 0.190 0.000 1.139 27 I HN 0.770 nan 8.210 nan 0.000 0.438 28 S N 0.399 116.184 115.700 0.142 0.000 2.565 28 S HA 0.693 5.147 4.470 -0.028 0.000 0.269 28 S C -0.898 173.828 174.600 0.209 0.000 1.153 28 S CA -0.785 57.481 58.200 0.111 0.000 0.835 28 S CB 2.112 65.330 63.200 0.029 0.000 1.122 28 S HN 0.147 nan 8.310 nan 0.000 0.462 29 F N -1.761 118.171 119.950 -0.029 0.000 2.713 29 F HA 0.949 5.459 4.527 -0.029 0.000 0.311 29 F C -0.205 175.580 175.800 -0.025 0.000 1.141 29 F CA 0.058 58.033 58.000 -0.043 0.000 0.939 29 F CB 1.103 40.060 39.000 -0.072 0.000 1.325 29 F HN 1.556 nan 8.300 nan 0.000 0.453 30 G N -0.005 108.848 108.800 0.090 0.000 2.335 30 G HA2 0.417 4.360 3.960 -0.028 0.000 0.592 30 G HA3 0.417 4.360 3.960 -0.028 0.000 0.592 30 G C -0.209 174.699 174.900 0.013 0.000 1.442 30 G CA -0.278 44.818 45.100 -0.006 0.000 0.976 30 G HN 2.021 nan 8.290 nan 0.000 0.652 31 S N -1.125 114.583 115.700 0.013 0.000 3.641 31 S HA 0.138 4.591 4.470 -0.028 0.000 0.346 31 S C 2.299 176.914 174.600 0.024 0.000 1.074 31 S CA 2.415 60.621 58.200 0.010 0.000 1.026 31 S CB -1.217 61.978 63.200 -0.008 0.000 0.908 31 S HN 2.988 nan 8.310 nan 0.000 0.479 32 G N -0.148 108.677 108.800 0.042 0.000 2.198 32 G HA2 -0.289 3.654 3.960 -0.028 0.000 0.260 32 G HA3 -0.289 3.654 3.960 -0.028 0.000 0.260 32 G C -0.256 174.669 174.900 0.042 0.000 1.025 32 G CA 0.982 46.107 45.100 0.041 0.000 0.769 32 G HN 0.783 nan 8.290 nan 0.000 0.507 33 K N -1.116 119.315 120.400 0.050 0.000 2.536 33 K HA 0.865 5.168 4.320 -0.028 0.000 0.269 33 K C -0.408 176.232 176.600 0.067 0.000 0.965 33 K CA -0.308 56.007 56.287 0.047 0.000 0.860 33 K CB 2.365 34.886 32.500 0.036 0.000 1.423 33 K HN 1.073 nan 8.250 nan 0.000 0.438 34 A N 0.671 123.522 122.820 0.052 0.000 2.604 34 A HA 0.694 4.997 4.320 -0.028 0.000 0.295 34 A C -1.415 176.197 177.584 0.046 0.000 1.067 34 A CA -0.634 51.437 52.037 0.056 0.000 0.683 34 A CB 1.977 20.972 19.000 -0.009 0.000 1.281 34 A HN 0.444 nan 8.150 nan 0.000 0.407 35 T N 1.182 115.776 114.554 0.067 0.000 2.848 35 T HA 0.675 5.008 4.350 -0.028 0.000 0.285 35 T C -0.308 174.449 174.700 0.095 0.000 0.995 35 T CA -0.127 62.040 62.100 0.111 0.000 0.970 35 T CB 1.265 70.224 68.868 0.151 0.000 0.976 35 T HN 1.827 nan 8.240 nan 0.000 0.441 36 V N -0.232 119.756 119.914 0.123 0.000 3.074 36 V HA 0.889 4.992 4.120 -0.028 0.000 0.314 36 V C -0.744 175.433 176.094 0.139 0.000 1.117 36 V CA -1.021 61.346 62.300 0.112 0.000 1.014 36 V CB 1.703 33.561 31.823 0.057 0.000 1.057 36 V HN 1.037 nan 8.190 nan 0.000 0.438 37 C N 4.709 124.029 119.300 0.033 0.000 2.346 37 C HA 0.762 5.205 4.460 -0.028 0.000 0.326 37 C C -0.601 174.353 174.990 -0.060 0.000 1.224 37 C CA -0.544 58.351 59.018 -0.203 0.000 1.408 37 C CB 0.090 27.528 27.740 -0.502 0.000 2.089 37 C HN 1.164 nan 8.230 nan 0.000 0.456 38 L N 6.450 127.683 121.223 0.017 0.000 2.265 38 L HA 0.544 4.867 4.340 -0.028 0.000 0.288 38 L C 0.251 177.093 176.870 -0.045 0.000 1.058 38 L CA 0.856 55.725 54.840 0.049 0.000 0.809 38 L CB 1.328 43.518 42.059 0.218 0.000 1.179 38 L HN 0.786 nan 8.230 nan 0.000 0.429 39 T N 7.196 121.712 114.554 -0.063 0.000 3.029 39 T HA 0.380 4.713 4.350 -0.028 0.000 0.346 39 T C -2.498 172.120 174.700 -0.136 0.000 1.211 39 T CA -1.030 61.018 62.100 -0.087 0.000 1.009 39 T CB 0.626 69.455 68.868 -0.066 0.000 1.084 39 T HN 0.455 nan 8.240 nan 0.000 0.536 40 P HA 0.210 nan 4.420 nan 0.000 0.264 40 P C -0.269 176.842 177.300 -0.315 0.000 1.193 40 P CA -0.198 62.752 63.100 -0.250 0.000 0.763 40 P CB 0.584 32.165 31.700 -0.199 0.000 0.810 41 K N 1.758 121.834 120.400 -0.541 0.000 2.185 41 K HA 0.273 4.576 4.320 -0.028 0.000 0.240 41 K C 1.249 177.495 176.600 -0.590 0.000 0.983 41 K CA -0.566 55.381 56.287 -0.567 0.000 0.873 41 K CB 0.700 32.766 32.500 -0.722 0.000 1.118 41 K HN 0.279 nan 8.250 nan 0.000 0.441 42 E N 0.436 120.434 120.200 -0.338 0.000 2.118 42 E HA -0.193 4.140 4.350 -0.028 0.000 0.195 42 E C 1.371 177.847 176.600 -0.206 0.000 0.992 42 E CA 1.446 57.721 56.400 -0.208 0.000 0.804 42 E CB -0.259 29.394 29.700 -0.078 0.000 0.741 42 E HN 0.609 nan 8.360 nan 0.000 0.458 43 F N -0.771 119.092 119.950 -0.145 0.000 2.408 43 F HA -0.054 4.456 4.527 -0.029 0.000 0.300 43 F C 1.819 177.469 175.800 -0.250 0.000 1.090 43 F CA 0.583 58.493 58.000 -0.150 0.000 1.427 43 F CB -0.351 38.575 39.000 -0.123 0.000 1.070 43 F HN -0.105 nan 8.300 nan 0.000 0.549 44 M N 0.733 119.860 119.600 -0.789 0.000 2.561 44 M HA 0.213 4.676 4.480 -0.028 0.000 0.238 44 M C 0.108 176.281 176.300 -0.211 0.000 1.131 44 M CA 0.174 54.950 55.300 -0.873 0.000 1.046 44 M CB 0.028 31.896 32.600 -1.220 0.000 1.532 44 M HN 0.086 nan 8.290 nan 0.000 0.497 45 L N -0.516 120.625 121.223 -0.136 0.000 2.397 45 L HA 0.030 4.353 4.340 -0.028 0.000 0.271 45 L C 1.303 178.202 176.870 0.049 0.000 1.148 45 L CA -0.669 54.156 54.840 -0.026 0.000 0.825 45 L CB 1.285 43.314 42.059 -0.051 0.000 1.117 45 L HN 0.322 nan 8.230 nan 0.000 0.456 46 C N 2.317 121.674 119.300 0.094 0.000 2.564 46 C HA 0.152 4.595 4.460 -0.028 0.000 0.281 46 C C 1.031 176.046 174.990 0.043 0.000 1.314 46 C CA 0.392 59.458 59.018 0.081 0.000 1.706 46 C CB -0.256 27.593 27.740 0.183 0.000 2.109 46 C HN 0.909 nan 8.230 nan 0.000 0.502 47 E N -0.136 120.089 120.200 0.040 0.000 2.431 47 E HA 0.307 4.640 4.350 -0.028 0.000 0.268 47 E C 0.134 176.737 176.600 0.005 0.000 0.953 47 E CA -0.288 56.125 56.400 0.020 0.000 0.810 47 E CB 1.187 30.902 29.700 0.024 0.000 1.369 47 E HN 0.188 nan 8.360 nan 0.000 0.440 48 D N 0.276 120.675 120.400 -0.001 0.000 2.182 48 D HA -0.144 4.479 4.640 -0.028 0.000 0.201 48 D C 0.376 176.665 176.300 -0.019 0.000 0.986 48 D CA 1.305 55.298 54.000 -0.012 0.000 0.847 48 D CB 0.041 40.836 40.800 -0.009 0.000 0.942 48 D HN 0.388 nan 8.370 nan 0.000 0.467 49 D N -0.240 120.153 120.400 -0.011 0.000 2.571 49 D HA 0.077 4.700 4.640 -0.028 0.000 0.239 49 D C -0.508 175.785 176.300 -0.011 0.000 1.267 49 D CA -0.261 53.728 54.000 -0.018 0.000 0.823 49 D CB 0.128 40.922 40.800 -0.010 0.000 1.056 49 D HN -0.022 nan 8.370 nan 0.000 0.494 50 V N 0.894 120.809 119.914 0.001 0.000 2.532 50 V HA 0.201 4.304 4.120 -0.028 0.000 0.294 50 V C 0.130 176.249 176.094 0.041 0.000 1.036 50 V CA -1.023 61.291 62.300 0.023 0.000 0.876 50 V CB 2.014 33.864 31.823 0.045 0.000 1.012 50 V HN -0.056 nan 8.190 nan 0.000 0.432 51 V N 4.182 124.115 119.914 0.032 0.000 2.655 51 V HA 0.095 4.198 4.120 -0.028 0.000 0.300 51 V C 0.818 177.013 176.094 0.168 0.000 1.044 51 V CA -0.129 62.207 62.300 0.059 0.000 1.095 51 V CB 0.674 32.508 31.823 0.017 0.000 0.952 51 V HN 0.877 nan 8.190 nan 0.000 0.485 52 H N 3.668 122.827 119.070 0.148 0.000 2.928 52 H HA 0.073 4.612 4.556 -0.028 0.000 0.338 52 H C 1.250 176.684 175.328 0.176 0.000 1.047 52 H CA 0.136 56.292 56.048 0.180 0.000 1.435 52 H CB 1.307 31.227 29.762 0.264 0.000 1.428 52 H HN 0.828 nan 8.280 nan 0.000 0.590 53 A N 4.364 126.970 122.820 -0.356 0.000 1.986 53 A HA -0.194 4.109 4.320 -0.028 0.000 0.220 53 A C 2.454 179.865 177.584 -0.287 0.000 1.171 53 A CA 1.611 53.492 52.037 -0.259 0.000 0.640 53 A CB -1.061 17.809 19.000 -0.217 0.000 0.811 53 A HN 0.920 nan 8.150 nan 0.000 0.451 54 G N -1.313 107.146 108.800 -0.568 0.000 2.442 54 G HA2 -0.176 3.767 3.960 -0.028 0.000 0.219 54 G HA3 -0.176 3.767 3.960 -0.028 0.000 0.219 54 G C 1.287 176.004 174.900 -0.306 0.000 1.141 54 G CA 1.143 46.037 45.100 -0.344 0.000 0.763 54 G HN 0.478 nan 8.290 nan 0.000 0.554 55 F N 0.439 120.379 119.950 -0.017 0.000 2.293 55 F HA 0.224 4.733 4.527 -0.031 0.000 0.297 55 F C 2.502 178.241 175.800 -0.102 0.000 1.089 55 F CA 0.289 58.272 58.000 -0.028 0.000 1.377 55 F CB -0.116 38.886 39.000 0.003 0.000 1.051 55 F HN 0.070 nan 8.300 nan 0.000 0.511 56 I N -0.872 119.739 120.570 0.068 0.000 2.193 56 I HA -0.231 3.922 4.170 -0.028 0.000 0.240 56 I C 2.279 178.241 176.117 -0.260 0.000 1.084 56 I CA 0.884 62.164 61.300 -0.033 0.000 1.365 56 I CB -0.636 37.431 38.000 0.112 0.000 1.064 56 I HN -0.137 nan 8.210 nan 0.000 0.410 57 V N 1.247 121.109 119.914 -0.086 0.000 2.332 57 V HA -0.252 3.852 4.120 -0.028 0.000 0.248 57 V C 2.591 178.620 176.094 -0.108 0.000 1.055 57 V CA 2.230 64.522 62.300 -0.013 0.000 1.038 57 V CB -1.527 30.349 31.823 0.088 0.000 0.651 57 V HN 0.608 nan 8.190 nan 0.000 0.450 58 G N -0.440 108.274 108.800 -0.143 0.000 2.446 58 G HA2 -0.234 3.709 3.960 -0.028 0.000 0.217 58 G HA3 -0.234 3.709 3.960 -0.028 0.000 0.217 58 G C 1.775 176.557 174.900 -0.197 0.000 1.168 58 G CA 1.141 46.157 45.100 -0.140 0.000 0.771 58 G HN 0.620 nan 8.290 nan 0.000 0.551 59 A N 1.207 123.826 122.820 -0.336 0.000 1.877 59 A HA 0.268 4.571 4.320 -0.028 0.000 0.216 59 A C 2.853 179.992 177.584 -0.741 0.000 1.186 59 A CA 2.380 54.116 52.037 -0.502 0.000 0.620 59 A CB -0.925 17.631 19.000 -0.740 0.000 0.822 59 A HN 0.849 nan 8.150 nan 0.000 0.443 60 A N -0.568 121.606 122.820 -1.075 0.000 1.908 60 A HA -0.096 4.207 4.320 -0.028 0.000 0.218 60 A C 2.447 179.610 177.584 -0.702 0.000 1.181 60 A CA 2.159 53.688 52.037 -0.848 0.000 0.627 60 A CB -0.933 17.635 19.000 -0.719 0.000 0.818 60 A HN 0.454 nan 8.150 nan 0.000 0.445 61 S N -1.076 114.307 115.700 -0.528 0.000 2.359 61 S HA -0.148 4.305 4.470 -0.028 0.000 0.224 61 S C 1.685 176.141 174.600 -0.240 0.000 1.035 61 S CA 1.534 59.473 58.200 -0.435 0.000 1.018 61 S CB -0.507 62.645 63.200 -0.079 0.000 0.876 61 S HN 0.629 nan 8.310 nan 0.000 0.448 62 F N 2.786 122.552 119.950 -0.306 0.000 2.102 62 F HA -0.086 4.430 4.527 -0.017 0.000 0.298 62 F C 2.376 178.047 175.800 -0.214 0.000 1.105 62 F CA 0.848 58.716 58.000 -0.220 0.000 1.239 62 F CB -1.208 37.683 39.000 -0.182 0.000 0.991 62 F HN 0.166 nan 8.300 nan 0.000 0.474 63 A N 0.626 123.235 122.820 -0.351 0.000 1.892 63 A HA -0.178 4.125 4.320 -0.028 0.000 0.218 63 A C 2.506 179.916 177.584 -0.290 0.000 1.188 63 A CA 2.616 54.445 52.037 -0.346 0.000 0.631 63 A CB -1.685 17.206 19.000 -0.182 0.000 0.822 63 A HN 0.556 nan 8.150 nan 0.000 0.447 64 A N -0.530 122.081 122.820 -0.348 0.000 1.877 64 A HA -0.064 4.239 4.320 -0.028 0.000 0.216 64 A C 2.205 179.689 177.584 -0.167 0.000 1.186 64 A CA 1.593 53.460 52.037 -0.284 0.000 0.620 64 A CB -0.672 18.016 19.000 -0.520 0.000 0.822 64 A HN 0.488 nan 8.150 nan 0.000 0.443 65 L N -0.847 120.278 121.223 -0.163 0.000 2.083 65 L HA -0.254 4.069 4.340 -0.028 0.000 0.209 65 L C 2.644 179.436 176.870 -0.130 0.000 1.083 65 L CA 1.297 56.084 54.840 -0.088 0.000 0.752 65 L CB -0.558 41.489 42.059 -0.020 0.000 0.899 65 L HN 0.505 nan 8.230 nan 0.000 0.433 66 C N -0.761 118.390 119.300 -0.248 0.000 2.450 66 C HA -0.021 4.422 4.460 -0.028 0.000 0.279 66 C C 3.092 178.009 174.990 -0.122 0.000 1.335 66 C CA 0.384 59.218 59.018 -0.306 0.000 1.749 66 C CB -0.980 26.445 27.740 -0.525 0.000 1.963 66 C HN 0.602 nan 8.230 nan 0.000 0.501 67 A N 0.355 123.125 122.820 -0.083 0.000 1.877 67 A HA -0.167 4.136 4.320 -0.028 0.000 0.216 67 A C 2.037 179.634 177.584 0.021 0.000 1.186 67 A CA 1.726 53.763 52.037 -0.001 0.000 0.620 67 A CB -0.644 18.354 19.000 -0.003 0.000 0.822 67 A HN 0.478 nan 8.150 nan 0.000 0.443 68 L N -0.618 120.606 121.223 0.002 0.000 2.072 68 L HA -0.015 4.308 4.340 -0.028 0.000 0.205 68 L C 0.762 177.645 176.870 0.021 0.000 1.079 68 L CA 1.665 56.516 54.840 0.018 0.000 0.752 68 L CB -0.654 41.415 42.059 0.017 0.000 0.906 68 L HN 0.596 nan 8.230 nan 0.000 0.436 69 N N 0.553 119.249 118.700 -0.006 0.000 2.671 69 N HA -0.197 4.526 4.740 -0.028 0.000 0.261 69 N C -1.234 174.284 175.510 0.013 0.000 1.053 69 N CA 0.576 53.618 53.050 -0.014 0.000 0.732 69 N CB -0.717 37.789 38.487 0.032 0.000 0.887 69 N HN 0.245 nan 8.380 nan 0.000 0.546 70 K N 0.909 121.317 120.400 0.014 0.000 2.316 70 K HA 0.334 4.638 4.320 -0.028 0.000 0.251 70 K C 0.221 176.842 176.600 0.036 0.000 0.934 70 K CA -0.842 55.462 56.287 0.029 0.000 0.802 70 K CB 1.683 34.202 32.500 0.031 0.000 1.171 70 K HN 0.282 nan 8.250 nan 0.000 0.426 71 K N 1.724 122.148 120.400 0.040 0.000 2.319 71 K HA 0.025 4.329 4.320 -0.028 0.000 0.265 71 K C -0.053 176.593 176.600 0.077 0.000 1.000 71 K CA 0.440 56.755 56.287 0.047 0.000 0.943 71 K CB 0.205 32.730 32.500 0.041 0.000 0.950 71 K HN 0.556 nan 8.250 nan 0.000 0.485 72 N N 0.826 119.576 118.700 0.083 0.000 2.735 72 N HA -0.191 4.532 4.740 -0.028 0.000 0.248 72 N C -1.314 174.341 175.510 0.241 0.000 1.083 72 N CA 1.338 54.470 53.050 0.136 0.000 0.703 72 N CB -1.909 36.677 38.487 0.164 0.000 1.005 72 N HN 0.651 nan 8.380 nan 0.000 0.550 73 S N -0.728 115.072 115.700 0.168 0.000 2.608 73 S HA 0.848 5.302 4.470 -0.028 0.000 0.291 73 S C 0.058 174.774 174.600 0.194 0.000 1.146 73 S CA -0.806 57.506 58.200 0.187 0.000 1.043 73 S CB 2.516 65.773 63.200 0.095 0.000 1.037 73 S HN 0.248 nan 8.310 nan 0.000 0.520 74 L N 1.749 123.119 121.223 0.245 0.000 2.455 74 L HA 0.513 4.836 4.340 -0.028 0.000 0.264 74 L C -0.873 176.096 176.870 0.165 0.000 0.968 74 L CA -0.827 54.131 54.840 0.196 0.000 0.827 74 L CB 1.902 44.108 42.059 0.245 0.000 1.317 74 L HN 0.669 nan 8.230 nan 0.000 0.407 75 I N 1.668 122.319 120.570 0.135 0.000 2.436 75 I HA 0.009 4.162 4.170 -0.028 0.000 0.289 75 I C 1.193 177.388 176.117 0.131 0.000 1.083 75 I CA 0.399 61.791 61.300 0.153 0.000 1.372 75 I CB 1.398 39.516 38.000 0.198 0.000 1.408 75 I HN 0.820 nan 8.210 nan 0.000 0.516 76 S N 2.973 118.743 115.700 0.116 0.000 2.483 76 S HA 0.175 4.628 4.470 -0.028 0.000 0.221 76 S C 0.529 175.161 174.600 0.053 0.000 1.030 76 S CA 0.190 58.443 58.200 0.089 0.000 0.925 76 S CB 0.159 63.410 63.200 0.085 0.000 0.795 76 S HN 0.696 nan 8.310 nan 0.000 0.511 77 S N 0.672 116.398 115.700 0.044 0.000 2.595 77 S HA 0.705 5.158 4.470 -0.028 0.000 0.270 77 S C -1.054 173.505 174.600 -0.068 0.000 1.145 77 S CA -1.061 57.133 58.200 -0.010 0.000 0.825 77 S CB 1.326 64.511 63.200 -0.024 0.000 1.107 77 S HN 0.763 nan 8.310 nan 0.000 0.461 78 M N 0.011 119.516 119.600 -0.158 0.000 2.520 78 M HA 0.829 5.292 4.480 -0.028 0.000 0.280 78 M C -2.024 174.108 176.300 -0.281 0.000 1.232 78 M CA -0.769 54.311 55.300 -0.367 0.000 0.892 78 M CB 2.197 34.395 32.600 -0.671 0.000 1.728 78 M HN 0.559 nan 8.290 nan 0.000 0.475 79 K N 2.492 122.704 120.400 -0.313 0.000 2.502 79 K HA 0.747 5.050 4.320 -0.028 0.000 0.254 79 K C -1.926 174.516 176.600 -0.263 0.000 0.947 79 K CA -0.678 55.478 56.287 -0.218 0.000 0.834 79 K CB 1.635 34.046 32.500 -0.149 0.000 1.112 79 K HN 0.835 nan 8.250 nan 0.000 0.427 80 V N 1.439 121.214 119.914 -0.232 0.000 2.925 80 V HA 0.723 4.826 4.120 -0.028 0.000 0.311 80 V C -1.444 174.508 176.094 -0.237 0.000 1.104 80 V CA -0.773 61.352 62.300 -0.293 0.000 0.954 80 V CB 2.324 33.997 31.823 -0.250 0.000 1.022 80 V HN 0.689 nan 8.190 nan 0.000 0.427 81 N N 4.188 122.693 118.700 -0.325 0.000 2.372 81 N HA 0.558 5.281 4.740 -0.028 0.000 0.285 81 N C -0.980 174.406 175.510 -0.207 0.000 1.008 81 N CA -0.307 52.622 53.050 -0.202 0.000 0.880 81 N CB 2.232 40.626 38.487 -0.154 0.000 1.239 81 N HN 0.783 nan 8.380 nan 0.000 0.484 82 L N 3.030 124.227 121.223 -0.044 0.000 2.268 82 L HA 0.337 4.660 4.340 -0.028 0.000 0.289 82 L C 1.328 178.231 176.870 0.054 0.000 1.064 82 L CA -0.301 54.588 54.840 0.081 0.000 0.824 82 L CB 0.764 42.898 42.059 0.125 0.000 1.202 82 L HN 0.403 nan 8.230 nan 0.000 0.433 83 L N 3.183 124.447 121.223 0.069 0.000 2.477 83 L HA 0.343 4.666 4.340 -0.028 0.000 0.220 83 L C 0.777 177.683 176.870 0.060 0.000 1.106 83 L CA 0.216 55.084 54.840 0.047 0.000 0.851 83 L CB 0.038 42.121 42.059 0.040 0.000 0.994 83 L HN 0.718 nan 8.230 nan 0.000 0.462 84 A N -0.460 122.408 122.820 0.081 0.000 2.594 84 A HA 0.671 4.974 4.320 -0.028 0.000 0.296 84 A C -2.731 174.895 177.584 0.069 0.000 1.061 84 A CA -0.948 51.131 52.037 0.070 0.000 0.689 84 A CB 0.665 19.712 19.000 0.078 0.000 1.280 84 A HN -0.193 nan 8.150 nan 0.000 0.406 85 P HA 0.583 nan 4.420 nan 0.000 0.272 85 P C -0.825 176.478 177.300 0.005 0.000 1.223 85 P CA 0.017 63.139 63.100 0.036 0.000 0.784 85 P CB 0.465 32.180 31.700 0.024 0.000 0.923 86 I N 1.214 121.780 120.570 -0.008 0.000 2.474 86 I HA 0.332 4.485 4.170 -0.028 0.000 0.294 86 I C 0.608 176.668 176.117 -0.094 0.000 1.005 86 I CA -0.623 60.634 61.300 -0.073 0.000 1.113 86 I CB 1.814 39.795 38.000 -0.031 0.000 1.289 86 I HN 0.311 nan 8.210 nan 0.000 0.436 87 E N 4.061 124.162 120.200 -0.165 0.000 2.316 87 E HA 0.481 4.814 4.350 -0.028 0.000 0.258 87 E C -0.967 175.535 176.600 -0.164 0.000 0.952 87 E CA -1.183 55.133 56.400 -0.139 0.000 0.818 87 E CB 2.355 31.980 29.700 -0.125 0.000 1.260 87 E HN 0.286 nan 8.360 nan 0.000 0.416 88 I N 2.546 123.037 120.570 -0.133 0.000 2.815 88 I HA -0.146 4.008 4.170 -0.028 0.000 0.291 88 I C 0.189 176.229 176.117 -0.128 0.000 1.209 88 I CA 0.460 61.679 61.300 -0.136 0.000 1.431 88 I CB 0.162 38.095 38.000 -0.112 0.000 1.351 88 I HN 0.436 nan 8.210 nan 0.000 0.585 89 K N 4.499 124.824 120.400 -0.124 0.000 3.010 89 K HA -0.273 4.030 4.320 -0.028 0.000 0.255 89 K C -0.352 176.191 176.600 -0.095 0.000 0.929 89 K CA 0.724 56.955 56.287 -0.092 0.000 0.687 89 K CB -1.939 30.529 32.500 -0.053 0.000 1.304 89 K HN 0.689 nan 8.250 nan 0.000 0.479 90 Q N 0.906 120.581 119.800 -0.210 0.000 2.307 90 Q HA 0.137 4.460 4.340 -0.028 0.000 0.259 90 Q C -0.078 175.836 176.000 -0.144 0.000 0.998 90 Q CA -0.055 55.534 55.803 -0.357 0.000 0.923 90 Q CB 0.763 28.902 28.738 -0.998 0.000 1.196 90 Q HN 0.136 nan 8.270 nan 0.000 0.416 91 E N 3.142 123.387 120.200 0.074 0.000 2.299 91 E HA 0.112 4.445 4.350 -0.028 0.000 0.272 91 E C -0.398 176.240 176.600 0.063 0.000 1.043 91 E CA -0.013 56.404 56.400 0.029 0.000 0.895 91 E CB 0.707 30.457 29.700 0.083 0.000 1.011 91 E HN 0.382 nan 8.360 nan 0.000 0.432 92 I N 4.008 124.521 120.570 -0.094 0.000 2.362 92 I HA 0.196 4.349 4.170 -0.028 0.000 0.289 92 I C -0.471 175.476 176.117 -0.284 0.000 0.994 92 I CA -0.739 60.486 61.300 -0.125 0.000 1.158 92 I CB 0.237 38.128 38.000 -0.182 0.000 1.315 92 I HN 0.420 nan 8.210 nan 0.000 0.451 93 Y N 5.728 125.937 120.300 -0.151 0.000 2.327 93 Y HA 0.386 4.936 4.550 -0.001 0.000 0.336 93 Y C -0.165 175.575 175.900 -0.267 0.000 1.035 93 Y CA -0.184 57.861 58.100 -0.093 0.000 1.165 93 Y CB 0.971 39.417 38.460 -0.023 0.000 1.181 93 Y HN 0.312 nan 8.280 nan 0.000 0.494 94 F N 2.568 122.585 119.950 0.111 0.000 2.388 94 F HA 0.375 4.882 4.527 -0.033 0.000 0.358 94 F C -0.303 175.542 175.800 0.074 0.000 1.122 94 F CA -0.826 57.212 58.000 0.062 0.000 1.056 94 F CB 0.844 39.808 39.000 -0.061 0.000 1.155 94 F HN 0.439 nan 8.300 nan 0.000 0.461 95 N N 2.392 121.224 118.700 0.220 0.000 2.444 95 N HA 0.663 5.386 4.740 -0.028 0.000 0.262 95 N C -0.980 174.617 175.510 0.144 0.000 0.974 95 N CA -0.577 52.564 53.050 0.152 0.000 0.933 95 N CB 1.580 40.134 38.487 0.111 0.000 1.137 95 N HN 0.628 nan 8.380 nan 0.000 0.498 96 A N 1.984 124.861 122.820 0.096 0.000 2.337 96 A HA 0.803 5.107 4.320 -0.028 0.000 0.329 96 A C -0.488 177.136 177.584 0.066 0.000 1.146 96 A CA -0.424 51.659 52.037 0.076 0.000 0.800 96 A CB 0.923 19.922 19.000 -0.002 0.000 1.220 96 A HN 0.496 nan 8.150 nan 0.000 0.472 97 T N 2.278 116.879 114.554 0.079 0.000 2.971 97 T HA 0.402 4.735 4.350 -0.028 0.000 0.304 97 T C -0.247 174.497 174.700 0.073 0.000 1.038 97 T CA -0.250 61.888 62.100 0.064 0.000 1.007 97 T CB 0.869 69.772 68.868 0.058 0.000 1.055 97 T HN 0.508 nan 8.240 nan 0.000 0.451 98 I N 3.166 123.771 120.570 0.059 0.000 2.668 98 I HA 0.072 4.225 4.170 -0.028 0.000 0.285 98 I C 1.842 177.991 176.117 0.053 0.000 1.168 98 I CA 0.254 61.594 61.300 0.067 0.000 1.424 98 I CB 0.904 38.933 38.000 0.049 0.000 1.377 98 I HN 0.898 nan 8.210 nan 0.000 0.560 99 T N 1.164 115.771 114.554 0.089 0.000 3.000 99 T HA 0.157 4.491 4.350 -0.028 0.000 0.248 99 T C 0.289 174.859 174.700 -0.216 0.000 1.034 99 T CA 0.115 62.205 62.100 -0.018 0.000 1.060 99 T CB 0.103 69.011 68.868 0.068 0.000 0.983 99 T HN 0.581 nan 8.240 nan 0.000 0.482 100 H N 0.237 119.325 119.070 0.029 0.000 2.771 100 H HA 0.784 5.323 4.556 -0.028 0.000 0.361 100 H C -0.978 174.359 175.328 0.016 0.000 1.108 100 H CA -0.661 55.399 56.048 0.019 0.000 1.201 100 H CB 2.119 31.890 29.762 0.016 0.000 1.681 100 H HN 0.148 nan 8.280 nan 0.000 0.534 101 T N 0.629 115.251 114.554 0.113 0.000 3.097 101 T HA 0.381 4.714 4.350 -0.028 0.000 0.332 101 T C -0.303 174.422 174.700 0.041 0.000 1.269 101 T CA -0.422 61.717 62.100 0.065 0.000 1.076 101 T CB 0.610 69.504 68.868 0.043 0.000 1.209 101 T HN 0.686 nan 8.240 nan 0.000 0.474 102 S N 2.612 118.326 115.700 0.023 0.000 2.754 102 S HA 0.424 4.877 4.470 -0.028 0.000 0.247 102 S C 1.186 175.780 174.600 -0.009 0.000 1.031 102 S CA 0.547 58.751 58.200 0.007 0.000 1.014 102 S CB -0.129 63.072 63.200 0.001 0.000 0.918 102 S HN 0.902 nan 8.310 nan 0.000 0.519 103 S N 2.415 118.110 115.700 -0.008 0.000 2.260 103 S HA -0.365 4.088 4.470 -0.028 0.000 0.243 103 S C 1.462 176.030 174.600 -0.054 0.000 1.065 103 S CA 2.168 60.355 58.200 -0.020 0.000 2.199 103 S CB -1.625 61.566 63.200 -0.016 0.000 1.307 103 S HN 0.873 nan 8.310 nan 0.000 0.497 104 K N 2.092 122.448 120.400 -0.074 0.000 2.074 104 K HA -0.026 4.277 4.320 -0.028 0.000 0.209 104 K C 0.773 177.275 176.600 -0.163 0.000 1.048 104 K CA 1.800 58.003 56.287 -0.140 0.000 0.926 104 K CB -0.057 32.372 32.500 -0.118 0.000 0.713 104 K HN 0.478 nan 8.250 nan 0.000 0.444 105 K N 0.540 120.885 120.400 -0.091 0.000 2.468 105 K HA 0.283 4.586 4.320 -0.028 0.000 0.252 105 K C -1.577 175.011 176.600 -0.019 0.000 0.932 105 K CA -0.609 55.636 56.287 -0.069 0.000 0.794 105 K CB 2.278 34.741 32.500 -0.062 0.000 1.241 105 K HN 0.103 nan 8.250 nan 0.000 0.428 106 S N 1.037 116.739 115.700 0.002 0.000 2.564 106 S HA 0.465 4.918 4.470 -0.028 0.000 0.274 106 S C -1.366 173.272 174.600 0.064 0.000 1.124 106 S CA -0.760 57.467 58.200 0.045 0.000 0.869 106 S CB 2.094 65.323 63.200 0.048 0.000 1.105 106 S HN 0.582 nan 8.310 nan 0.000 0.472 107 T N 2.707 117.325 114.554 0.108 0.000 2.792 107 T HA 0.557 4.890 4.350 -0.028 0.000 0.280 107 T C -0.731 174.081 174.700 0.187 0.000 0.990 107 T CA -0.487 61.688 62.100 0.126 0.000 0.960 107 T CB 0.411 69.310 68.868 0.052 0.000 0.939 107 T HN 0.343 nan 8.240 nan 0.000 0.439 108 I N 2.975 123.664 120.570 0.199 0.000 2.406 108 I HA 0.481 4.634 4.170 -0.028 0.000 0.290 108 I C 0.158 176.431 176.117 0.261 0.000 0.999 108 I CA -1.049 60.367 61.300 0.194 0.000 1.124 108 I CB 1.662 39.751 38.000 0.148 0.000 1.289 108 I HN 0.493 nan 8.210 nan 0.000 0.441 109 R N 5.216 125.845 120.500 0.215 0.000 2.312 109 R HA 0.682 5.005 4.340 -0.028 0.000 0.311 109 R C -1.536 174.916 176.300 0.255 0.000 1.004 109 R CA -0.266 55.975 56.100 0.235 0.000 0.902 109 R CB 1.107 31.506 30.300 0.165 0.000 1.073 109 R HN 0.421 nan 8.270 nan 0.000 0.457 110 V N 4.344 124.479 119.914 0.369 0.000 2.588 110 V HA 0.450 4.553 4.120 -0.028 0.000 0.304 110 V C -0.603 175.784 176.094 0.489 0.000 1.042 110 V CA -0.774 61.771 62.300 0.408 0.000 0.877 110 V CB 1.875 33.983 31.823 0.475 0.000 0.996 110 V HN 0.834 nan 8.190 nan 0.000 0.425 111 E N 2.395 122.826 120.200 0.386 0.000 2.248 111 E HA 0.669 5.002 4.350 -0.028 0.000 0.267 111 E C -0.293 176.475 176.600 0.280 0.000 0.877 111 E CA -0.654 55.953 56.400 0.344 0.000 0.759 111 E CB 2.795 32.603 29.700 0.181 0.000 1.182 111 E HN 0.837 nan 8.360 nan 0.000 0.418 112 G N 2.095 111.039 108.800 0.240 0.000 2.461 112 G HA2 0.524 4.467 3.960 -0.028 0.000 0.323 112 G HA3 0.524 4.467 3.960 -0.028 0.000 0.323 112 G C -0.744 174.095 174.900 -0.102 0.000 1.229 112 G CA -0.375 44.563 45.100 -0.271 0.000 0.941 112 G HN 0.401 nan 8.290 nan 0.000 0.477 113 E N 0.510 120.640 120.200 -0.117 0.000 2.314 113 E HA 0.324 4.658 4.350 -0.028 0.000 0.272 113 E C -1.759 174.913 176.600 0.120 0.000 0.884 113 E CA -0.724 55.692 56.400 0.027 0.000 0.753 113 E CB 3.106 32.825 29.700 0.031 0.000 1.213 113 E HN 0.435 nan 8.360 nan 0.000 0.432 114 F N 5.152 125.094 119.950 -0.014 0.000 2.375 114 F HA 0.248 4.757 4.527 -0.031 0.000 0.361 114 F C 0.351 176.165 175.800 0.023 0.000 1.117 114 F CA -0.582 57.426 58.000 0.013 0.000 1.037 114 F CB 0.369 39.371 39.000 0.004 0.000 1.192 114 F HN 0.554 nan 8.300 nan 0.000 0.452 115 M N 2.782 122.183 119.600 -0.332 0.000 7.319 115 M HA -0.328 4.135 4.480 -0.028 0.000 0.285 115 M C 0.620 176.827 176.300 -0.155 0.000 0.480 115 M CA 2.301 57.402 55.300 -0.332 0.000 1.311 115 M CB -1.571 30.730 32.600 -0.499 0.000 0.421 115 M HN 0.718 nan 8.290 nan 0.000 0.462 116 E N 0.456 120.570 120.200 -0.144 0.000 2.968 116 E HA 0.459 4.792 4.350 -0.028 0.000 0.202 116 E C -0.468 176.104 176.600 -0.047 0.000 0.979 116 E CA -0.317 56.037 56.400 -0.077 0.000 1.192 116 E CB 0.628 30.282 29.700 -0.077 0.000 1.059 116 E HN 0.411 nan 8.360 nan 0.000 0.470 117 I N 2.044 122.589 120.570 -0.043 0.000 2.331 117 I HA 0.221 4.374 4.170 -0.028 0.000 0.292 117 I C 0.292 176.441 176.117 0.054 0.000 0.998 117 I CA -1.078 60.227 61.300 0.008 0.000 1.267 117 I CB 1.195 39.208 38.000 0.021 0.000 1.386 117 I HN 0.058 nan 8.210 nan 0.000 0.476 118 K N 5.601 126.032 120.400 0.051 0.000 2.310 118 K HA 0.257 4.560 4.320 -0.028 0.000 0.290 118 K C 0.779 177.432 176.600 0.090 0.000 1.077 118 K CA -0.087 56.240 56.287 0.066 0.000 0.922 118 K CB 0.846 33.377 32.500 0.052 0.000 1.057 118 K HN 0.586 nan 8.250 nan 0.000 0.479 119 V N 2.356 122.341 119.914 0.119 0.000 3.661 119 V HA 0.353 4.456 4.120 -0.028 0.000 0.271 119 V C -0.055 176.179 176.094 0.234 0.000 1.315 119 V CA -0.107 62.281 62.300 0.147 0.000 1.072 119 V CB -0.436 31.470 31.823 0.138 0.000 0.830 119 V HN 0.590 nan 8.190 nan 0.000 0.443 120 F N 1.743 121.730 119.950 0.061 0.000 2.628 120 F HA 0.718 5.227 4.527 -0.030 0.000 0.309 120 F C -1.299 174.581 175.800 0.133 0.000 1.108 120 F CA -0.523 57.555 58.000 0.130 0.000 0.971 120 F CB 1.882 41.033 39.000 0.252 0.000 1.279 120 F HN 0.346 nan 8.300 nan 0.000 0.441 121 E N 3.945 123.753 120.200 -0.653 0.000 2.352 121 E HA 0.753 5.086 4.350 -0.028 0.000 0.280 121 E C -1.470 174.723 176.600 -0.679 0.000 0.930 121 E CA -1.264 54.903 56.400 -0.389 0.000 0.765 121 E CB 2.242 31.869 29.700 -0.122 0.000 1.219 121 E HN 0.990 nan 8.360 nan 0.000 0.434 122 G N 1.451 110.125 108.800 -0.209 0.000 2.646 122 G HA2 0.401 4.344 3.960 -0.028 0.000 0.291 122 G HA3 0.401 4.344 3.960 -0.028 0.000 0.291 122 G C -1.817 173.138 174.900 0.092 0.000 1.445 122 G CA -0.731 44.283 45.100 -0.144 0.000 0.814 122 G HN 0.445 nan 8.290 nan 0.000 0.495 123 D N 0.015 120.373 120.400 -0.070 0.000 2.278 123 D HA 0.554 5.178 4.640 -0.028 0.000 0.245 123 D C -1.037 175.169 176.300 -0.157 0.000 1.052 123 D CA 0.134 54.150 54.000 0.026 0.000 0.834 123 D CB 1.917 42.711 40.800 -0.010 0.000 1.194 123 D HN 0.124 nan 8.370 nan 0.000 0.481 124 F N 1.489 121.478 119.950 0.066 0.000 2.467 124 F HA 0.208 4.721 4.527 -0.024 0.000 0.336 124 F C 0.785 176.606 175.800 0.036 0.000 1.123 124 F CA -0.878 57.156 58.000 0.058 0.000 0.964 124 F CB 1.617 40.662 39.000 0.075 0.000 1.136 124 F HN -0.083 nan 8.300 nan 0.000 0.447 125 E N 4.774 125.057 120.200 0.138 0.000 2.174 125 E HA 0.479 4.813 4.350 -0.028 0.000 0.282 125 E C -0.510 176.156 176.600 0.109 0.000 0.992 125 E CA -0.262 56.189 56.400 0.084 0.000 0.803 125 E CB 2.067 31.779 29.700 0.020 0.000 1.090 125 E HN 0.504 nan 8.360 nan 0.000 0.396 126 I N 3.540 124.159 120.570 0.083 0.000 2.466 126 I HA 0.287 4.440 4.170 -0.028 0.000 0.289 126 I C -0.312 175.809 176.117 0.007 0.000 1.026 126 I CA -0.712 60.632 61.300 0.074 0.000 1.078 126 I CB 1.309 39.356 38.000 0.078 0.000 1.249 126 I HN 0.179 nan 8.210 nan 0.000 0.429 127 L N 6.442 127.660 121.223 -0.007 0.000 2.325 127 L HA 0.643 4.966 4.340 -0.028 0.000 0.279 127 L C -0.520 176.171 176.870 -0.299 0.000 1.054 127 L CA -0.913 53.796 54.840 -0.219 0.000 0.804 127 L CB 1.808 43.705 42.059 -0.271 0.000 1.200 127 L HN 0.266 nan 8.230 nan 0.000 0.436 128 V N 2.477 122.095 119.914 -0.492 0.000 2.680 128 V HA 0.535 4.638 4.120 -0.028 0.000 0.309 128 V C -0.498 175.276 176.094 -0.534 0.000 1.052 128 V CA -0.423 61.715 62.300 -0.271 0.000 0.908 128 V CB 1.863 33.636 31.823 -0.084 0.000 1.001 128 V HN 0.416 nan 8.190 nan 0.000 0.431 129 F N 0.000 119.958 119.950 0.013 0.000 2.286 129 F HA 0.000 4.510 4.527 -0.029 0.000 0.279 129 F CA 0.000 58.007 58.000 0.011 0.000 1.383 129 F CB 0.000 39.005 39.000 0.009 0.000 1.145 129 F HN 0.000 nan 8.300 nan 0.000 0.574