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 1wdc_1_B DATA FIRST_RESID 12 DATA SEQUENCE LPQKQIQEMK EAFSMIDVDR DGFVSKEDIK AISEQLGRAP DDKELTAMLK DATA SEQUENCE EAPGPLNFTM FLSIFSDKLS GTDSEETIRN AFAMFDEQET KKLNIEYIKD DATA SEQUENCE LLENMGDNFN KDEMRMTFKE APVEGGKFDY VKFTAMIKGS GE 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.884 176.870 0.023 0.000 1.165 12 L CA 0.000 54.855 54.840 0.024 0.000 0.813 12 L CB 0.000 42.078 42.059 0.032 0.000 0.961 13 P HA 0.244 nan 4.420 nan 0.000 0.272 13 P C 0.115 177.432 177.300 0.029 0.000 1.240 13 P CA -0.564 62.550 63.100 0.024 0.000 0.791 13 P CB 0.749 32.462 31.700 0.022 0.000 0.978 14 Q N 0.803 120.619 119.800 0.026 0.000 2.046 14 Q HA -0.212 4.127 4.340 -0.000 0.000 0.200 14 Q C 1.726 177.746 176.000 0.033 0.000 0.975 14 Q CA 1.768 57.589 55.803 0.031 0.000 0.836 14 Q CB -0.128 28.624 28.738 0.023 0.000 0.896 14 Q HN 0.434 nan 8.270 nan 0.000 0.428 15 K N 0.003 120.417 120.400 0.024 0.000 2.113 15 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 15 K C 2.011 178.626 176.600 0.025 0.000 1.047 15 K CA 1.818 58.116 56.287 0.019 0.000 0.928 15 K CB -0.354 32.154 32.500 0.014 0.000 0.716 15 K HN 0.158 nan 8.250 nan 0.000 0.446 16 Q N 1.253 121.071 119.800 0.030 0.000 2.049 16 Q HA -0.006 4.334 4.340 -0.000 0.000 0.198 16 Q C 2.110 178.145 176.000 0.059 0.000 0.971 16 Q CA 1.383 57.207 55.803 0.035 0.000 0.833 16 Q CB -0.137 28.621 28.738 0.034 0.000 0.896 16 Q HN 0.434 nan 8.270 nan 0.000 0.434 17 I N 0.871 121.486 120.570 0.075 0.000 2.335 17 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 17 I C 2.609 178.823 176.117 0.163 0.000 1.129 17 I CA 1.643 63.025 61.300 0.136 0.000 1.402 17 I CB -0.361 37.704 38.000 0.109 0.000 1.069 17 I HN 0.551 nan 8.210 nan 0.000 0.424 18 Q N 1.017 120.865 119.800 0.079 0.000 2.187 18 Q HA -0.209 4.131 4.340 -0.000 0.000 0.199 18 Q C 1.757 177.758 176.000 0.001 0.000 0.957 18 Q CA 1.273 57.095 55.803 0.032 0.000 0.857 18 Q CB 0.027 28.774 28.738 0.014 0.000 0.929 18 Q HN 0.533 nan 8.270 nan 0.000 0.453 19 E N 0.122 120.333 120.200 0.018 0.000 2.106 19 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 19 E C 2.135 178.741 176.600 0.009 0.000 0.984 19 E CA 1.383 57.785 56.400 0.004 0.000 0.806 19 E CB 0.035 29.742 29.700 0.010 0.000 0.750 19 E HN 0.444 nan 8.360 nan 0.000 0.458 20 M N 0.316 119.958 119.600 0.069 0.000 2.254 20 M HA -0.102 4.378 4.480 -0.000 0.000 0.265 20 M C 2.169 178.496 176.300 0.045 0.000 1.066 20 M CA 0.901 56.314 55.300 0.188 0.000 1.123 20 M CB -0.251 32.571 32.600 0.371 0.000 1.388 20 M HN -0.085 nan 8.290 nan 0.000 0.425 21 K N 0.782 121.009 120.400 -0.287 0.000 2.074 21 K HA -0.179 4.140 4.320 -0.000 0.000 0.209 21 K C 1.853 178.251 176.600 -0.337 0.000 1.048 21 K CA 1.494 57.341 56.287 -0.734 0.000 0.926 21 K CB -0.195 31.970 32.500 -0.557 0.000 0.713 21 K HN 0.310 nan 8.250 nan 0.000 0.444 22 E N -0.265 119.827 120.200 -0.180 0.000 2.112 22 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 22 E C 1.825 178.361 176.600 -0.107 0.000 0.979 22 E CA 0.740 57.066 56.400 -0.124 0.000 0.814 22 E CB 0.072 29.723 29.700 -0.081 0.000 0.762 22 E HN 0.258 nan 8.360 nan 0.000 0.460 23 A N 0.612 123.390 122.820 -0.070 0.000 1.902 23 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 23 A C 2.047 179.538 177.584 -0.156 0.000 1.181 23 A CA 1.201 53.210 52.037 -0.046 0.000 0.623 23 A CB -0.854 18.180 19.000 0.056 0.000 0.818 23 A HN 0.342 nan 8.150 nan 0.000 0.443 24 F N 2.012 121.725 119.950 -0.395 0.000 2.171 24 F HA -0.149 4.377 4.527 -0.001 0.000 0.300 24 F C 2.396 177.953 175.800 -0.404 0.000 1.090 24 F CA 1.898 59.509 58.000 -0.647 0.000 1.293 24 F CB -0.101 38.352 39.000 -0.912 0.000 1.013 24 F HN 0.275 nan 8.300 nan 0.000 0.486 25 S N -0.935 114.590 115.700 -0.291 0.000 2.593 25 S HA 0.024 4.493 4.470 -0.000 0.000 0.217 25 S C 1.700 176.156 174.600 -0.240 0.000 0.966 25 S CA 0.264 58.313 58.200 -0.251 0.000 0.914 25 S CB -0.330 62.796 63.200 -0.123 0.000 0.776 25 S HN 0.501 nan 8.310 nan 0.000 0.523 26 M N 0.366 119.822 119.600 -0.240 0.000 2.657 26 M HA 0.356 4.836 4.480 -0.000 0.000 0.262 26 M C 1.624 177.804 176.300 -0.200 0.000 1.213 26 M CA 0.629 55.824 55.300 -0.174 0.000 1.182 26 M CB -0.053 32.477 32.600 -0.117 0.000 1.303 26 M HN 0.300 nan 8.290 nan 0.000 0.501 27 I N 0.099 120.503 120.570 -0.277 0.000 2.394 27 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 27 I C 0.783 176.688 176.117 -0.353 0.000 1.136 27 I CA 0.868 62.005 61.300 -0.273 0.000 1.425 27 I CB -0.438 37.389 38.000 -0.288 0.000 1.079 27 I HN 0.185 nan 8.210 nan 0.000 0.425 28 D N 1.134 121.207 120.400 -0.545 0.000 2.671 28 D HA 0.046 4.686 4.640 -0.000 0.000 0.228 28 D C 1.268 177.420 176.300 -0.247 0.000 1.102 28 D CA 0.087 53.802 54.000 -0.475 0.000 1.044 28 D CB 0.318 40.716 40.800 -0.671 0.000 1.113 28 D HN -0.079 nan 8.370 nan 0.000 0.480 29 V N 1.835 121.647 119.914 -0.170 0.000 2.392 29 V HA -0.245 3.874 4.120 -0.000 0.000 0.249 29 V C 1.666 177.710 176.094 -0.083 0.000 1.059 29 V CA 2.123 64.356 62.300 -0.111 0.000 1.051 29 V CB -0.509 31.268 31.823 -0.076 0.000 0.658 29 V HN 0.602 nan 8.190 nan 0.000 0.455 30 D N 0.373 120.731 120.400 -0.071 0.000 2.336 30 D HA 0.011 4.650 4.640 -0.000 0.000 0.228 30 D C 0.821 177.094 176.300 -0.045 0.000 1.120 30 D CA -0.596 53.378 54.000 -0.042 0.000 0.839 30 D CB -0.868 39.923 40.800 -0.016 0.000 0.932 30 D HN 0.536 nan 8.370 nan 0.000 0.509 31 R N 0.637 121.093 120.500 -0.073 0.000 1.748 31 R HA -0.215 4.125 4.340 -0.000 0.000 0.182 31 R C -0.132 176.131 176.300 -0.060 0.000 0.538 31 R CA 1.073 57.126 56.100 -0.078 0.000 0.416 31 R CB -1.998 28.259 30.300 -0.071 0.000 1.639 31 R HN 0.317 nan 8.270 nan 0.000 0.564 32 D N 0.344 120.704 120.400 -0.066 0.000 2.441 32 D HA 0.132 4.771 4.640 -0.000 0.000 0.210 32 D C 1.305 177.445 176.300 -0.266 0.000 1.102 32 D CA 0.233 54.197 54.000 -0.060 0.000 0.840 32 D CB 0.201 41.038 40.800 0.060 0.000 0.990 32 D HN 0.587 nan 8.370 nan 0.000 0.505 33 G N -0.464 108.158 108.800 -0.296 0.000 2.176 33 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.232 33 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.232 33 G C -0.176 174.278 174.900 -0.743 0.000 0.986 33 G CA 0.175 45.001 45.100 -0.456 0.000 0.643 33 G HN 0.287 nan 8.290 nan 0.000 0.522 34 F N -0.530 119.559 119.950 0.232 0.000 2.579 34 F HA 0.767 5.294 4.527 -0.000 0.000 0.324 34 F C 0.251 176.145 175.800 0.157 0.000 1.058 34 F CA -1.521 56.631 58.000 0.254 0.000 0.944 34 F CB 1.989 41.077 39.000 0.146 0.000 1.245 34 F HN -0.030 nan 8.300 nan 0.000 0.477 35 V N 1.785 121.888 119.914 0.315 0.000 2.370 35 V HA 0.504 4.624 4.120 -0.000 0.000 0.283 35 V C -0.254 175.938 176.094 0.163 0.000 1.023 35 V CA -0.623 61.747 62.300 0.115 0.000 0.857 35 V CB 1.200 33.062 31.823 0.066 0.000 0.985 35 V HN 0.898 nan 8.190 nan 0.000 0.443 36 S N 3.909 119.672 115.700 0.104 0.000 2.758 36 S HA 0.448 4.918 4.470 -0.000 0.000 0.292 36 S C 0.945 175.583 174.600 0.063 0.000 1.131 36 S CA -0.738 57.516 58.200 0.091 0.000 0.997 36 S CB 1.578 64.826 63.200 0.079 0.000 1.111 36 S HN 0.643 nan 8.310 nan 0.000 0.552 37 K N 0.134 120.566 120.400 0.053 0.000 2.209 37 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 37 K C 1.373 177.991 176.600 0.029 0.000 1.048 37 K CA 1.356 57.668 56.287 0.041 0.000 0.940 37 K CB -0.176 32.344 32.500 0.033 0.000 0.729 37 K HN 0.613 nan 8.250 nan 0.000 0.451 38 E N 0.745 120.961 120.200 0.026 0.000 2.107 38 E HA -0.123 4.226 4.350 -0.000 0.000 0.191 38 E C 1.532 178.136 176.600 0.006 0.000 0.982 38 E CA 1.147 57.556 56.400 0.016 0.000 0.809 38 E CB -0.031 29.679 29.700 0.017 0.000 0.756 38 E HN 0.289 nan 8.360 nan 0.000 0.459 39 D N 0.315 120.717 120.400 0.003 0.000 2.077 39 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 39 D C 2.056 178.343 176.300 -0.022 0.000 0.986 39 D CA 0.825 54.811 54.000 -0.024 0.000 0.829 39 D CB -0.281 40.490 40.800 -0.048 0.000 0.983 39 D HN 0.132 nan 8.370 nan 0.000 0.453 40 I N 1.002 121.571 120.570 -0.002 0.000 2.143 40 I HA -0.351 3.818 4.170 -0.000 0.000 0.245 40 I C 2.485 178.610 176.117 0.013 0.000 1.068 40 I CA 1.429 62.739 61.300 0.017 0.000 1.326 40 I CB -0.272 37.755 38.000 0.044 0.000 1.028 40 I HN 0.017 nan 8.210 nan 0.000 0.412 41 K N 1.045 121.452 120.400 0.012 0.000 2.057 41 K HA -0.168 4.151 4.320 -0.000 0.000 0.206 41 K C 2.217 178.818 176.600 0.002 0.000 1.050 41 K CA 1.456 57.748 56.287 0.009 0.000 0.935 41 K CB -0.138 32.367 32.500 0.010 0.000 0.715 41 K HN 0.298 nan 8.250 nan 0.000 0.439 42 A N 1.162 123.979 122.820 -0.005 0.000 1.877 42 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 42 A C 2.090 179.665 177.584 -0.014 0.000 1.186 42 A CA 1.538 53.568 52.037 -0.011 0.000 0.620 42 A CB -0.628 18.361 19.000 -0.017 0.000 0.822 42 A HN 0.419 nan 8.150 nan 0.000 0.443 43 I N -0.098 120.460 120.570 -0.020 0.000 2.315 43 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 43 I C 2.469 178.582 176.117 -0.006 0.000 1.117 43 I CA 1.622 62.909 61.300 -0.021 0.000 1.404 43 I CB -0.567 37.412 38.000 -0.036 0.000 1.071 43 I HN 0.233 nan 8.210 nan 0.000 0.419 44 S N 0.248 115.950 115.700 0.003 0.000 2.348 44 S HA -0.196 4.273 4.470 -0.000 0.000 0.221 44 S C 1.860 176.464 174.600 0.007 0.000 1.033 44 S CA 1.522 59.728 58.200 0.011 0.000 1.010 44 S CB -0.325 62.885 63.200 0.016 0.000 0.891 44 S HN 0.528 nan 8.310 nan 0.000 0.442 45 E N 0.650 120.852 120.200 0.004 0.000 2.204 45 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 45 E C 2.142 178.742 176.600 0.000 0.000 0.990 45 E CA 0.859 57.261 56.400 0.003 0.000 0.821 45 E CB -0.102 29.598 29.700 0.001 0.000 0.750 45 E HN 0.537 nan 8.360 nan 0.000 0.477 46 Q N 0.492 120.290 119.800 -0.003 0.000 2.224 46 Q HA -0.102 4.238 4.340 -0.000 0.000 0.203 46 Q C 1.707 177.706 176.000 -0.003 0.000 0.970 46 Q CA 0.924 56.724 55.803 -0.005 0.000 0.865 46 Q CB 0.200 28.931 28.738 -0.011 0.000 0.922 46 Q HN 0.287 nan 8.270 nan 0.000 0.445 47 L N -0.915 120.309 121.223 0.001 0.000 2.554 47 L HA 0.414 4.754 4.340 -0.000 0.000 0.225 47 L C 0.909 177.783 176.870 0.007 0.000 1.104 47 L CA 0.184 55.027 54.840 0.004 0.000 0.866 47 L CB 0.728 42.793 42.059 0.009 0.000 1.047 47 L HN 0.375 nan 8.230 nan 0.000 0.468 48 G N -0.111 108.693 108.800 0.007 0.000 2.356 48 G HA2 0.046 4.006 3.960 -0.000 0.000 0.266 48 G HA3 0.046 4.006 3.960 -0.000 0.000 0.266 48 G C -1.250 173.655 174.900 0.008 0.000 1.312 48 G CA -1.076 44.029 45.100 0.008 0.000 0.922 48 G HN -0.036 nan 8.290 nan 0.000 0.480 49 R N 0.538 121.044 120.500 0.009 0.000 2.449 49 R HA 0.506 4.845 4.340 -0.000 0.000 0.296 49 R C 0.654 176.960 176.300 0.011 0.000 1.047 49 R CA 0.492 56.597 56.100 0.009 0.000 1.018 49 R CB 0.713 31.018 30.300 0.009 0.000 0.962 49 R HN 0.850 nan 8.270 nan 0.000 0.428 50 A N 5.477 128.303 122.820 0.010 0.000 2.351 50 A HA 0.388 4.707 4.320 -0.000 0.000 0.257 50 A C -1.712 175.879 177.584 0.012 0.000 1.087 50 A CA -1.316 50.728 52.037 0.012 0.000 0.798 50 A CB -0.084 18.922 19.000 0.010 0.000 1.033 50 A HN 0.557 nan 8.150 nan 0.000 0.488 51 P HA 0.143 nan 4.420 nan 0.000 0.274 51 P C -0.696 176.611 177.300 0.011 0.000 1.237 51 P CA -0.408 62.700 63.100 0.013 0.000 0.793 51 P CB 0.499 32.209 31.700 0.015 0.000 0.977 52 D N 0.583 120.988 120.400 0.009 0.000 2.399 52 D HA -0.072 4.568 4.640 -0.000 0.000 0.241 52 D C 0.235 176.541 176.300 0.009 0.000 1.133 52 D CA -0.104 53.901 54.000 0.008 0.000 0.890 52 D CB 0.901 41.705 40.800 0.006 0.000 1.201 52 D HN 0.312 nan 8.370 nan 0.000 0.432 53 D N 1.302 121.708 120.400 0.009 0.000 2.309 53 D HA -0.121 4.518 4.640 -0.000 0.000 0.212 53 D C 1.726 178.032 176.300 0.010 0.000 0.968 53 D CA 0.946 54.953 54.000 0.011 0.000 0.882 53 D CB 0.281 41.086 40.800 0.010 0.000 0.918 53 D HN 0.373 nan 8.370 nan 0.000 0.503 54 K N 0.146 120.551 120.400 0.007 0.000 2.097 54 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 54 K C 1.848 178.452 176.600 0.006 0.000 1.049 54 K CA 0.928 57.218 56.287 0.006 0.000 0.933 54 K CB 0.054 32.556 32.500 0.004 0.000 0.717 54 K HN 0.239 nan 8.250 nan 0.000 0.442 55 E N 0.896 121.100 120.200 0.007 0.000 2.158 55 E HA -0.093 4.256 4.350 -0.000 0.000 0.191 55 E C 2.164 178.772 176.600 0.013 0.000 0.982 55 E CA 0.719 57.123 56.400 0.007 0.000 0.823 55 E CB -0.080 29.624 29.700 0.007 0.000 0.766 55 E HN 0.308 nan 8.360 nan 0.000 0.468 56 L N 0.725 121.958 121.223 0.017 0.000 2.056 56 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 56 L C 2.601 179.486 176.870 0.025 0.000 1.078 56 L CA 1.322 56.177 54.840 0.024 0.000 0.749 56 L CB -0.910 41.164 42.059 0.024 0.000 0.901 56 L HN 0.071 nan 8.230 nan 0.000 0.433 57 T N 0.158 114.723 114.554 0.019 0.000 2.635 57 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 57 T C 1.981 176.692 174.700 0.018 0.000 1.040 57 T CA 1.739 63.849 62.100 0.018 0.000 1.156 57 T CB -0.246 68.629 68.868 0.012 0.000 0.863 57 T HN 0.473 nan 8.240 nan 0.000 0.430 58 A N 2.053 124.880 122.820 0.012 0.000 1.930 58 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 58 A C 2.322 179.910 177.584 0.007 0.000 1.175 58 A CA 1.670 53.711 52.037 0.007 0.000 0.627 58 A CB -0.664 18.336 19.000 0.000 0.000 0.815 58 A HN 0.711 nan 8.150 nan 0.000 0.443 59 M N -1.562 118.046 119.600 0.013 0.000 2.476 59 M HA 0.149 4.628 4.480 -0.000 0.000 0.262 59 M C 1.555 177.876 176.300 0.036 0.000 1.079 59 M CA 1.312 56.620 55.300 0.014 0.000 1.104 59 M CB -0.444 32.167 32.600 0.019 0.000 1.409 59 M HN 0.234 nan 8.290 nan 0.000 0.467 60 L N 0.819 122.069 121.223 0.044 0.000 2.162 60 L HA 0.001 4.340 4.340 -0.000 0.000 0.205 60 L C 2.344 179.241 176.870 0.045 0.000 1.086 60 L CA 0.857 55.733 54.840 0.060 0.000 0.778 60 L CB -0.390 41.704 42.059 0.059 0.000 0.928 60 L HN 0.328 nan 8.230 nan 0.000 0.446 61 K N 0.271 120.687 120.400 0.027 0.000 2.520 61 K HA -0.187 4.133 4.320 -0.000 0.000 0.197 61 K C 1.494 178.100 176.600 0.011 0.000 1.043 61 K CA 0.885 57.182 56.287 0.016 0.000 0.944 61 K CB 0.021 32.526 32.500 0.008 0.000 0.770 61 K HN 0.466 nan 8.250 nan 0.000 0.480 62 E N 0.265 120.473 120.200 0.013 0.000 2.230 62 E HA 0.008 4.357 4.350 -0.000 0.000 0.192 62 E C 0.189 176.796 176.600 0.012 0.000 0.987 62 E CA -0.080 56.319 56.400 -0.001 0.000 0.841 62 E CB 0.297 29.984 29.700 -0.022 0.000 0.783 62 E HN 0.157 nan 8.360 nan 0.000 0.481 63 A N 2.154 124.998 122.820 0.041 0.000 2.347 63 A HA 0.202 4.521 4.320 -0.000 0.000 0.287 63 A C -1.770 175.837 177.584 0.039 0.000 1.199 63 A CA -1.215 50.856 52.037 0.056 0.000 0.851 63 A CB 0.193 19.257 19.000 0.105 0.000 1.118 63 A HN -0.066 nan 8.150 nan 0.000 0.525 64 P HA -0.105 nan 4.420 nan 0.000 0.214 64 P C 1.091 178.400 177.300 0.015 0.000 1.163 64 P CA 1.973 65.082 63.100 0.015 0.000 0.889 64 P CB 0.254 31.960 31.700 0.009 0.000 0.790 65 G N -1.649 107.165 108.800 0.023 0.000 3.211 65 G HA2 0.473 4.433 3.960 -0.000 0.000 0.167 65 G HA3 0.473 4.433 3.960 -0.000 0.000 0.167 65 G C -2.622 172.296 174.900 0.031 0.000 1.212 65 G CA -0.840 44.269 45.100 0.014 0.000 0.928 65 G HN -0.074 nan 8.290 nan 0.000 0.607 66 P HA 0.168 nan 4.420 nan 0.000 0.268 66 P C -0.636 176.766 177.300 0.170 0.000 1.205 66 P CA -0.271 62.834 63.100 0.008 0.000 0.771 66 P CB 1.164 32.758 31.700 -0.177 0.000 0.858 67 L N 3.972 125.366 121.223 0.285 0.000 2.598 67 L HA 0.167 4.506 4.340 -0.000 0.000 0.241 67 L C 0.510 177.699 176.870 0.531 0.000 1.244 67 L CA -0.530 54.538 54.840 0.379 0.000 1.198 67 L CB -1.871 40.402 42.059 0.355 0.000 1.448 67 L HN 0.336 nan 8.230 nan 0.000 0.406 68 N N -0.595 118.384 118.700 0.465 0.000 2.364 68 N HA -0.017 4.723 4.740 -0.000 0.000 0.264 68 N C 0.946 176.399 175.510 -0.094 0.000 1.263 68 N CA -0.399 52.776 53.050 0.210 0.000 0.959 68 N CB -0.072 38.541 38.487 0.210 0.000 1.204 68 N HN 0.147 nan 8.380 nan 0.000 0.550 69 F N 0.228 119.727 119.950 -0.751 0.000 2.161 69 F HA -0.132 4.394 4.527 -0.000 0.000 0.300 69 F C 1.995 177.674 175.800 -0.202 0.000 1.089 69 F CA 1.596 59.086 58.000 -0.850 0.000 1.282 69 F CB -0.961 37.505 39.000 -0.890 0.000 1.010 69 F HN 0.525 nan 8.300 nan 0.000 0.485 70 T N 0.437 114.805 114.554 -0.309 0.000 2.788 70 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 70 T C 1.893 176.493 174.700 -0.166 0.000 1.044 70 T CA 1.771 63.698 62.100 -0.288 0.000 1.139 70 T CB -0.327 68.469 68.868 -0.120 0.000 0.867 70 T HN 0.341 nan 8.240 nan 0.000 0.454 71 M N 0.389 119.970 119.600 -0.031 0.000 2.349 71 M HA 0.170 4.650 4.480 -0.000 0.000 0.266 71 M C 1.591 177.960 176.300 0.116 0.000 1.076 71 M CA 1.139 56.468 55.300 0.048 0.000 1.126 71 M CB -0.494 32.171 32.600 0.109 0.000 1.392 71 M HN 0.230 nan 8.290 nan 0.000 0.440 72 F N 0.074 120.011 119.950 -0.023 0.000 2.074 72 F HA -0.105 4.422 4.527 -0.001 0.000 0.293 72 F C 1.764 177.621 175.800 0.095 0.000 1.116 72 F CA 1.429 59.511 58.000 0.137 0.000 1.212 72 F CB -0.711 38.450 39.000 0.268 0.000 0.998 72 F HN 0.171 nan 8.300 nan 0.000 0.471 73 L N 0.477 121.671 121.223 -0.049 0.000 2.034 73 L HA -0.293 4.047 4.340 -0.000 0.000 0.217 73 L C 2.801 179.623 176.870 -0.080 0.000 1.077 73 L CA 2.353 57.072 54.840 -0.203 0.000 0.769 73 L CB -1.566 40.161 42.059 -0.552 0.000 0.890 73 L HN 0.468 nan 8.230 nan 0.000 0.435 74 S N -0.774 114.878 115.700 -0.079 0.000 2.383 74 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 74 S C 2.151 176.736 174.600 -0.025 0.000 1.026 74 S CA 1.156 59.329 58.200 -0.045 0.000 0.981 74 S CB -0.599 62.575 63.200 -0.044 0.000 0.818 74 S HN 0.561 nan 8.310 nan 0.000 0.472 75 I N -2.273 118.285 120.570 -0.020 0.000 2.493 75 I HA 0.068 4.238 4.170 -0.000 0.000 0.254 75 I C 1.967 177.990 176.117 -0.157 0.000 1.160 75 I CA 1.252 62.505 61.300 -0.078 0.000 1.445 75 I CB -0.537 37.410 38.000 -0.088 0.000 1.086 75 I HN 0.178 nan 8.210 nan 0.000 0.433 76 F N 1.916 121.742 119.950 -0.207 0.000 2.128 76 F HA -0.143 4.384 4.527 -0.000 0.000 0.295 76 F C 3.110 178.842 175.800 -0.113 0.000 1.100 76 F CA 1.981 59.869 58.000 -0.186 0.000 1.260 76 F CB -0.542 38.305 39.000 -0.255 0.000 1.009 76 F HN 0.228 nan 8.300 nan 0.000 0.476 77 S N -0.131 115.616 115.700 0.079 0.000 2.382 77 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 77 S C 1.787 176.385 174.600 -0.004 0.000 1.027 77 S CA 1.811 60.029 58.200 0.030 0.000 0.991 77 S CB -0.538 62.666 63.200 0.006 0.000 0.823 77 S HN 0.298 nan 8.310 nan 0.000 0.469 78 D N 1.256 121.640 120.400 -0.027 0.000 2.144 78 D HA -0.039 4.601 4.640 -0.000 0.000 0.199 78 D C 1.969 178.238 176.300 -0.053 0.000 0.984 78 D CA 1.212 55.188 54.000 -0.040 0.000 0.834 78 D CB -0.307 40.463 40.800 -0.049 0.000 0.955 78 D HN 0.415 nan 8.370 nan 0.000 0.465 79 K N 0.046 120.396 120.400 -0.083 0.000 2.167 79 K HA 0.009 4.328 4.320 -0.000 0.000 0.203 79 K C 1.412 177.976 176.600 -0.061 0.000 1.052 79 K CA 0.369 56.594 56.287 -0.103 0.000 0.956 79 K CB -0.127 32.255 32.500 -0.197 0.000 0.735 79 K HN -0.019 nan 8.250 nan 0.000 0.451 80 L N 0.449 121.654 121.223 -0.029 0.000 2.628 80 L HA 0.278 4.618 4.340 -0.000 0.000 0.229 80 L C -0.266 176.607 176.870 0.005 0.000 1.137 80 L CA 0.297 55.139 54.840 0.004 0.000 0.909 80 L CB 0.009 42.100 42.059 0.054 0.000 1.137 80 L HN -0.058 nan 8.230 nan 0.000 0.470 81 S N -1.605 114.091 115.700 -0.006 0.000 2.739 81 S HA 0.709 5.179 4.470 -0.000 0.000 0.306 81 S C 0.756 175.352 174.600 -0.007 0.000 1.115 81 S CA -0.245 57.953 58.200 -0.003 0.000 0.985 81 S CB 1.588 64.786 63.200 -0.004 0.000 1.133 81 S HN 0.281 nan 8.310 nan 0.000 0.541 82 G N 0.660 109.458 108.800 -0.003 0.000 2.160 82 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.244 82 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.244 82 G C -0.041 174.858 174.900 -0.002 0.000 1.022 82 G CA 0.417 45.515 45.100 -0.004 0.000 0.741 82 G HN 0.840 nan 8.290 nan 0.000 0.508 83 T N -0.533 114.023 114.554 0.003 0.000 2.906 83 T HA 0.532 4.882 4.350 -0.000 0.000 0.295 83 T C -0.651 174.056 174.700 0.012 0.000 1.061 83 T CA -0.437 61.667 62.100 0.007 0.000 1.000 83 T CB 1.506 70.377 68.868 0.006 0.000 1.103 83 T HN 0.105 nan 8.240 nan 0.000 0.486 84 D N 2.252 122.662 120.400 0.017 0.000 2.313 84 D HA 0.293 4.933 4.640 -0.000 0.000 0.247 84 D C 0.678 176.995 176.300 0.029 0.000 1.094 84 D CA 0.009 54.022 54.000 0.022 0.000 0.925 84 D CB 1.424 42.237 40.800 0.022 0.000 1.188 84 D HN 0.712 nan 8.370 nan 0.000 0.430 85 S N 0.420 116.138 115.700 0.031 0.000 2.587 85 S HA -0.047 4.422 4.470 -0.000 0.000 0.260 85 S C 1.104 175.736 174.600 0.052 0.000 1.353 85 S CA -0.385 57.837 58.200 0.037 0.000 0.995 85 S CB 1.369 64.590 63.200 0.034 0.000 0.912 85 S HN 0.575 nan 8.310 nan 0.000 0.568 86 E N 0.177 120.411 120.200 0.056 0.000 2.152 86 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 86 E C 1.992 178.652 176.600 0.100 0.000 0.983 86 E CA 0.995 57.441 56.400 0.077 0.000 0.818 86 E CB -0.114 29.623 29.700 0.061 0.000 0.758 86 E HN 0.864 nan 8.360 nan 0.000 0.467 87 E N -0.312 119.935 120.200 0.079 0.000 2.072 87 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 87 E C 1.783 178.438 176.600 0.091 0.000 0.985 87 E CA 1.572 58.024 56.400 0.085 0.000 0.801 87 E CB 0.084 29.822 29.700 0.062 0.000 0.750 87 E HN 0.149 nan 8.360 nan 0.000 0.452 88 T N 1.298 115.895 114.554 0.071 0.000 2.720 88 T HA -0.143 4.206 4.350 -0.000 0.000 0.268 88 T C 1.893 176.637 174.700 0.073 0.000 1.037 88 T CA 1.519 63.655 62.100 0.060 0.000 1.144 88 T CB -0.174 68.718 68.868 0.040 0.000 0.864 88 T HN 0.205 nan 8.240 nan 0.000 0.444 89 I N 0.310 120.938 120.570 0.098 0.000 2.286 89 I HA -0.088 4.082 4.170 -0.000 0.000 0.245 89 I C 2.822 179.097 176.117 0.265 0.000 1.104 89 I CA 1.065 62.442 61.300 0.129 0.000 1.397 89 I CB -0.378 37.720 38.000 0.164 0.000 1.072 89 I HN 0.079 nan 8.210 nan 0.000 0.417 90 R N 1.322 122.002 120.500 0.299 0.000 2.096 90 R HA -0.160 4.179 4.340 -0.000 0.000 0.235 90 R C 1.939 178.413 176.300 0.291 0.000 1.127 90 R CA 1.864 58.197 56.100 0.389 0.000 0.968 90 R CB -0.265 30.219 30.300 0.308 0.000 0.861 90 R HN 0.482 nan 8.270 nan 0.000 0.440 91 N N -0.385 118.423 118.700 0.181 0.000 2.244 91 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 91 N C 1.653 177.213 175.510 0.084 0.000 1.016 91 N CA 0.704 53.825 53.050 0.120 0.000 0.866 91 N CB -0.015 38.520 38.487 0.080 0.000 0.980 91 N HN 0.234 nan 8.380 nan 0.000 0.430 92 A N 0.794 123.656 122.820 0.071 0.000 1.898 92 A HA -0.103 4.216 4.320 -0.000 0.000 0.216 92 A C 1.721 179.374 177.584 0.114 0.000 1.181 92 A CA 1.073 53.131 52.037 0.035 0.000 0.620 92 A CB -0.721 18.245 19.000 -0.058 0.000 0.819 92 A HN 0.171 nan 8.150 nan 0.000 0.442 93 F N 0.256 120.202 119.950 -0.008 0.000 2.134 93 F HA -0.086 4.440 4.527 -0.000 0.000 0.299 93 F C 2.772 178.405 175.800 -0.278 0.000 1.097 93 F CA 0.952 58.825 58.000 -0.213 0.000 1.264 93 F CB -0.582 38.053 39.000 -0.608 0.000 1.001 93 F HN 0.251 nan 8.300 nan 0.000 0.479 94 A N -0.334 122.437 122.820 -0.082 0.000 2.070 94 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 94 A C 2.161 179.765 177.584 0.034 0.000 1.159 94 A CA 1.330 53.372 52.037 0.009 0.000 0.656 94 A CB -0.857 18.222 19.000 0.132 0.000 0.800 94 A HN 0.381 nan 8.150 nan 0.000 0.453 95 M N -1.753 117.826 119.600 -0.034 0.000 2.435 95 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 95 M C 0.584 176.644 176.300 -0.401 0.000 1.065 95 M CA 1.303 56.443 55.300 -0.266 0.000 1.076 95 M CB -0.364 31.944 32.600 -0.488 0.000 1.403 95 M HN 0.480 nan 8.290 nan 0.000 0.454 96 F N -1.105 118.863 119.950 0.030 0.000 2.653 96 F HA 0.158 4.685 4.527 -0.001 0.000 0.304 96 F C 0.364 176.276 175.800 0.187 0.000 1.092 96 F CA -0.412 57.659 58.000 0.118 0.000 1.279 96 F CB 0.308 39.334 39.000 0.043 0.000 1.044 96 F HN -0.045 nan 8.300 nan 0.000 0.564 97 D N 0.421 120.968 120.400 0.244 0.000 2.502 97 D HA 0.081 4.721 4.640 -0.000 0.000 0.301 97 D C 1.159 177.555 176.300 0.160 0.000 1.202 97 D CA -0.020 54.129 54.000 0.249 0.000 0.878 97 D CB 0.402 41.411 40.800 0.349 0.000 1.062 97 D HN 0.098 nan 8.370 nan 0.000 0.499 98 E N 1.017 121.285 120.200 0.113 0.000 2.204 98 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 98 E C 0.897 177.536 176.600 0.065 0.000 0.989 98 E CA 0.698 57.138 56.400 0.066 0.000 0.824 98 E CB -0.104 29.619 29.700 0.038 0.000 0.756 98 E HN 0.580 nan 8.360 nan 0.000 0.477 99 Q N 0.643 120.489 119.800 0.077 0.000 2.403 99 Q HA 0.021 4.361 4.340 -0.000 0.000 0.203 99 Q C -0.370 175.676 176.000 0.076 0.000 0.932 99 Q CA 0.038 55.880 55.803 0.064 0.000 0.945 99 Q CB 0.071 28.843 28.738 0.056 0.000 1.045 99 Q HN 0.403 nan 8.270 nan 0.000 0.511 100 E N 0.119 120.382 120.200 0.105 0.000 2.269 100 E HA -0.215 4.135 4.350 -0.000 0.000 0.223 100 E C 0.660 177.319 176.600 0.098 0.000 1.244 100 E CA 0.678 57.150 56.400 0.120 0.000 0.713 100 E CB -1.519 28.235 29.700 0.090 0.000 1.178 100 E HN 0.521 nan 8.360 nan 0.000 0.370 101 T N -2.115 112.505 114.554 0.110 0.000 3.085 101 T HA -0.085 4.264 4.350 -0.000 0.000 0.263 101 T C 0.903 175.619 174.700 0.026 0.000 1.127 101 T CA 0.394 62.536 62.100 0.069 0.000 1.103 101 T CB 0.179 69.095 68.868 0.080 0.000 0.921 101 T HN 0.184 nan 8.240 nan 0.000 0.510 102 K N 0.571 120.999 120.400 0.047 0.000 3.160 102 K HA -0.109 4.210 4.320 -0.000 0.000 0.280 102 K C -0.370 175.972 176.600 -0.430 0.000 1.154 102 K CA 0.973 57.112 56.287 -0.247 0.000 0.822 102 K CB -1.865 30.486 32.500 -0.249 0.000 1.239 102 K HN 0.568 nan 8.250 nan 0.000 0.489 103 K N -0.309 120.073 120.400 -0.030 0.000 2.509 103 K HA 0.593 4.913 4.320 -0.000 0.000 0.266 103 K C -0.137 176.672 176.600 0.348 0.000 0.987 103 K CA -0.902 55.429 56.287 0.073 0.000 0.868 103 K CB 2.099 34.627 32.500 0.046 0.000 1.421 103 K HN -0.039 nan 8.250 nan 0.000 0.444 104 L N 1.530 122.987 121.223 0.391 0.000 2.381 104 L HA 0.367 4.707 4.340 -0.000 0.000 0.268 104 L C -0.364 176.663 176.870 0.263 0.000 0.997 104 L CA -1.212 53.845 54.840 0.361 0.000 0.818 104 L CB 1.965 44.231 42.059 0.346 0.000 1.310 104 L HN 0.483 nan 8.230 nan 0.000 0.416 105 N N 1.209 120.044 118.700 0.224 0.000 2.454 105 N HA -0.013 4.727 4.740 -0.000 0.000 0.254 105 N C 0.878 176.447 175.510 0.098 0.000 1.228 105 N CA -0.098 53.036 53.050 0.141 0.000 0.900 105 N CB 0.873 39.428 38.487 0.113 0.000 1.089 105 N HN 0.544 nan 8.380 nan 0.000 0.449 106 I N 2.177 122.773 120.570 0.044 0.000 2.361 106 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 106 I C 1.318 177.344 176.117 -0.151 0.000 1.133 106 I CA 1.611 62.877 61.300 -0.057 0.000 1.413 106 I CB -0.195 37.771 38.000 -0.056 0.000 1.073 106 I HN 0.554 nan 8.210 nan 0.000 0.424 107 E N -1.059 119.101 120.200 -0.065 0.000 2.158 107 E HA -0.221 4.128 4.350 -0.000 0.000 0.191 107 E C 1.952 178.545 176.600 -0.010 0.000 0.982 107 E CA 1.097 57.454 56.400 -0.071 0.000 0.823 107 E CB -0.832 28.849 29.700 -0.031 0.000 0.766 107 E HN 0.557 nan 8.360 nan 0.000 0.468 108 Y N 1.080 121.309 120.300 -0.117 0.000 2.133 108 Y HA -0.097 4.452 4.550 -0.000 0.000 0.287 108 Y C 2.083 177.878 175.900 -0.174 0.000 1.134 108 Y CA 0.792 58.830 58.100 -0.104 0.000 1.133 108 Y CB -0.513 37.920 38.460 -0.043 0.000 0.987 108 Y HN 0.103 nan 8.280 nan 0.000 0.502 109 I N 0.765 121.149 120.570 -0.310 0.000 2.361 109 I HA -0.243 3.926 4.170 -0.000 0.000 0.251 109 I C 2.146 178.025 176.117 -0.398 0.000 1.133 109 I CA 1.514 62.522 61.300 -0.487 0.000 1.413 109 I CB -0.532 37.124 38.000 -0.572 0.000 1.073 109 I HN 0.130 nan 8.210 nan 0.000 0.424 110 K N -0.137 120.026 120.400 -0.395 0.000 2.057 110 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 110 K C 1.855 178.314 176.600 -0.234 0.000 1.049 110 K CA 1.806 57.872 56.287 -0.369 0.000 0.931 110 K CB -0.379 31.842 32.500 -0.464 0.000 0.714 110 K HN 0.388 nan 8.250 nan 0.000 0.440 111 D N 1.070 121.353 120.400 -0.195 0.000 2.144 111 D HA -0.096 4.543 4.640 -0.000 0.000 0.200 111 D C 1.885 178.088 176.300 -0.162 0.000 0.978 111 D CA 0.782 54.709 54.000 -0.121 0.000 0.833 111 D CB 0.048 40.832 40.800 -0.027 0.000 0.961 111 D HN 0.038 nan 8.370 nan 0.000 0.470 112 L N -0.158 120.894 121.223 -0.285 0.000 2.017 112 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 112 L C 2.582 179.252 176.870 -0.334 0.000 1.073 112 L CA 0.864 55.484 54.840 -0.365 0.000 0.745 112 L CB -0.366 41.297 42.059 -0.660 0.000 0.894 112 L HN 0.182 nan 8.230 nan 0.000 0.432 113 L N -0.772 120.220 121.223 -0.384 0.000 2.109 113 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 113 L C 2.523 179.207 176.870 -0.310 0.000 1.086 113 L CA 1.253 55.791 54.840 -0.503 0.000 0.760 113 L CB -0.331 41.335 42.059 -0.655 0.000 0.910 113 L HN 0.340 nan 8.230 nan 0.000 0.437 114 E N 0.096 120.201 120.200 -0.158 0.000 2.250 114 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 114 E C 1.356 177.947 176.600 -0.015 0.000 0.986 114 E CA 0.728 57.112 56.400 -0.026 0.000 0.849 114 E CB 0.296 29.987 29.700 -0.015 0.000 0.797 114 E HN 0.500 nan 8.360 nan 0.000 0.482 115 N N -1.055 117.614 118.700 -0.050 0.000 2.210 115 N HA 0.230 4.970 4.740 -0.000 0.000 0.203 115 N C -0.406 175.088 175.510 -0.026 0.000 1.175 115 N CA -0.170 52.864 53.050 -0.027 0.000 0.894 115 N CB 0.892 39.361 38.487 -0.029 0.000 1.041 115 N HN -0.003 nan 8.380 nan 0.000 0.506 116 M N -1.021 118.549 119.600 -0.049 0.000 2.691 116 M HA 0.453 4.932 4.480 -0.000 0.000 0.293 116 M C 0.457 176.733 176.300 -0.040 0.000 1.259 116 M CA -0.419 54.857 55.300 -0.040 0.000 0.827 116 M CB 2.138 34.704 32.600 -0.056 0.000 1.753 116 M HN 0.137 nan 8.290 nan 0.000 0.465 117 G N 0.766 109.554 108.800 -0.020 0.000 2.547 117 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.271 117 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.271 117 G C -0.743 174.164 174.900 0.012 0.000 1.209 117 G CA -0.099 44.994 45.100 -0.011 0.000 0.959 117 G HN 0.733 nan 8.290 nan 0.000 0.563 118 D N 2.926 123.345 120.400 0.031 0.000 2.517 118 D HA 0.279 4.918 4.640 -0.000 0.000 0.220 118 D C 0.488 176.860 176.300 0.120 0.000 1.158 118 D CA -0.093 53.945 54.000 0.063 0.000 0.992 118 D CB -0.511 40.329 40.800 0.066 0.000 1.058 118 D HN 0.379 nan 8.370 nan 0.000 0.516 119 N N 1.271 120.027 118.700 0.093 0.000 2.219 119 N HA -0.136 4.604 4.740 -0.000 0.000 0.263 119 N C 0.029 175.708 175.510 0.282 0.000 1.269 119 N CA 0.396 53.524 53.050 0.130 0.000 0.831 119 N CB 0.171 38.703 38.487 0.075 0.000 1.059 119 N HN 0.187 nan 8.380 nan 0.000 0.475 120 F N 1.275 121.217 119.950 -0.013 0.000 2.459 120 F HA 0.128 4.654 4.527 -0.000 0.000 0.346 120 F C 1.269 177.073 175.800 0.007 0.000 1.128 120 F CA -1.040 56.961 58.000 0.001 0.000 1.268 120 F CB 0.046 39.054 39.000 0.015 0.000 1.161 120 F HN 0.523 nan 8.300 nan 0.000 0.583 121 N N 1.349 120.113 118.700 0.106 0.000 2.447 121 N HA 0.231 4.971 4.740 -0.000 0.000 0.271 121 N C 0.170 175.726 175.510 0.077 0.000 1.226 121 N CA -0.668 52.419 53.050 0.062 0.000 0.980 121 N CB 0.465 38.957 38.487 0.008 0.000 1.206 121 N HN 0.442 nan 8.380 nan 0.000 0.558 122 K N -1.050 119.384 120.400 0.057 0.000 2.280 122 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 122 K C 0.157 176.798 176.600 0.068 0.000 1.047 122 K CA 1.221 57.548 56.287 0.066 0.000 0.942 122 K CB -0.066 32.461 32.500 0.044 0.000 0.739 122 K HN 0.500 nan 8.250 nan 0.000 0.457 123 D N 1.090 121.513 120.400 0.039 0.000 2.262 123 D HA -0.043 4.597 4.640 -0.000 0.000 0.212 123 D C 1.573 177.883 176.300 0.016 0.000 0.964 123 D CA 0.714 54.730 54.000 0.026 0.000 0.875 123 D CB 0.230 41.032 40.800 0.002 0.000 0.996 123 D HN 0.274 nan 8.370 nan 0.000 0.497 124 E N 0.259 120.441 120.200 -0.030 0.000 2.153 124 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 124 E C 1.985 178.662 176.600 0.128 0.000 0.988 124 E CA 0.686 57.029 56.400 -0.096 0.000 0.811 124 E CB 0.105 29.533 29.700 -0.453 0.000 0.746 124 E HN 0.131 nan 8.360 nan 0.000 0.466 125 M N 0.122 119.860 119.600 0.230 0.000 2.123 125 M HA -0.080 4.399 4.480 -0.000 0.000 0.263 125 M C 2.222 178.711 176.300 0.315 0.000 1.069 125 M CA 1.316 56.831 55.300 0.358 0.000 1.133 125 M CB -0.782 31.985 32.600 0.277 0.000 1.356 125 M HN 0.028 nan 8.290 nan 0.000 0.415 126 R N -0.280 120.335 120.500 0.192 0.000 2.096 126 R HA -0.188 4.151 4.340 -0.000 0.000 0.240 126 R C 1.960 178.350 176.300 0.150 0.000 1.139 126 R CA 1.540 57.733 56.100 0.155 0.000 0.952 126 R CB -0.010 30.347 30.300 0.095 0.000 0.854 126 R HN 0.237 nan 8.270 nan 0.000 0.436 127 M N -0.714 118.954 119.600 0.112 0.000 2.236 127 M HA -0.042 4.437 4.480 -0.000 0.000 0.266 127 M C 2.113 178.464 176.300 0.086 0.000 1.070 127 M CA 1.490 56.839 55.300 0.081 0.000 1.137 127 M CB -0.911 31.713 32.600 0.040 0.000 1.378 127 M HN 0.056 nan 8.290 nan 0.000 0.426 128 T N 0.206 114.803 114.554 0.072 0.000 2.737 128 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 128 T C 1.408 176.021 174.700 -0.146 0.000 1.038 128 T CA 1.303 63.382 62.100 -0.035 0.000 1.144 128 T CB -0.236 68.510 68.868 -0.202 0.000 0.866 128 T HN 0.188 nan 8.240 nan 0.000 0.434 129 F N 0.910 120.961 119.950 0.169 0.000 2.754 129 F HA 0.359 4.886 4.527 -0.001 0.000 0.297 129 F C 2.046 177.923 175.800 0.128 0.000 1.122 129 F CA -0.214 57.870 58.000 0.139 0.000 1.400 129 F CB -0.153 38.886 39.000 0.064 0.000 1.117 129 F HN -0.007 nan 8.300 nan 0.000 0.587 130 K N 0.470 120.998 120.400 0.214 0.000 2.160 130 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 130 K C 1.614 178.298 176.600 0.141 0.000 1.047 130 K CA 1.634 58.012 56.287 0.152 0.000 0.930 130 K CB 0.072 32.638 32.500 0.111 0.000 0.720 130 K HN 0.036 nan 8.250 nan 0.000 0.450 131 E N -0.572 119.721 120.200 0.155 0.000 2.460 131 E HA 0.226 4.576 4.350 -0.000 0.000 0.200 131 E C -0.661 176.054 176.600 0.191 0.000 1.011 131 E CA 0.100 56.587 56.400 0.145 0.000 0.912 131 E CB 0.742 30.515 29.700 0.123 0.000 0.953 131 E HN 0.347 nan 8.360 nan 0.000 0.494 132 A N 2.171 125.147 122.820 0.259 0.000 2.440 132 A HA 0.369 4.689 4.320 -0.000 0.000 0.251 132 A C -2.174 175.529 177.584 0.197 0.000 1.089 132 A CA -1.104 51.126 52.037 0.321 0.000 0.779 132 A CB -0.202 19.063 19.000 0.441 0.000 1.022 132 A HN -0.026 nan 8.150 nan 0.000 0.492 133 P HA 0.338 nan 4.420 nan 0.000 0.277 133 P C -1.004 176.295 177.300 -0.002 0.000 1.354 133 P CA 0.084 63.182 63.100 -0.002 0.000 0.891 133 P CB 0.483 32.134 31.700 -0.080 0.000 1.058 134 V N 3.744 123.709 119.914 0.085 0.000 2.487 134 V HA 0.518 4.637 4.120 -0.000 0.000 0.298 134 V C 0.025 176.156 176.094 0.062 0.000 1.028 134 V CA -0.475 61.891 62.300 0.111 0.000 0.860 134 V CB 1.841 33.767 31.823 0.172 0.000 0.991 134 V HN 0.477 nan 8.190 nan 0.000 0.427 135 E N 2.987 123.214 120.200 0.044 0.000 2.304 135 E HA 0.563 4.913 4.350 -0.000 0.000 0.277 135 E C 0.405 177.021 176.600 0.026 0.000 0.898 135 E CA 0.119 56.535 56.400 0.027 0.000 0.764 135 E CB 1.735 31.441 29.700 0.009 0.000 1.216 135 E HN 1.087 nan 8.360 nan 0.000 0.419 136 G N 2.914 111.727 108.800 0.022 0.000 2.341 136 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.292 136 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.292 136 G C 0.958 175.873 174.900 0.025 0.000 1.021 136 G CA 0.792 45.903 45.100 0.019 0.000 0.905 136 G HN 1.722 nan 8.290 nan 0.000 0.508 137 G N -1.761 107.058 108.800 0.031 0.000 2.162 137 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.260 137 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.260 137 G C 0.240 175.175 174.900 0.057 0.000 0.976 137 G CA 1.224 46.344 45.100 0.033 0.000 0.655 137 G HN 1.107 nan 8.290 nan 0.000 0.533 138 K N -0.299 120.143 120.400 0.070 0.000 2.358 138 K HA 0.578 4.898 4.320 -0.000 0.000 0.260 138 K C -0.438 176.251 176.600 0.148 0.000 0.956 138 K CA -0.987 55.362 56.287 0.104 0.000 0.834 138 K CB 1.195 33.733 32.500 0.065 0.000 1.102 138 K HN 0.157 nan 8.250 nan 0.000 0.431 139 F N 3.279 123.237 119.950 0.014 0.000 2.472 139 F HA 0.095 4.622 4.527 -0.001 0.000 0.364 139 F C 0.305 176.082 175.800 -0.037 0.000 1.090 139 F CA -0.351 57.649 58.000 0.001 0.000 1.188 139 F CB 0.566 39.572 39.000 0.011 0.000 1.105 139 F HN 0.455 nan 8.300 nan 0.000 0.536 140 D N 6.369 126.497 120.400 -0.453 0.000 2.483 140 D HA -0.019 4.621 4.640 -0.000 0.000 0.220 140 D C 0.638 176.492 176.300 -0.743 0.000 1.173 140 D CA -0.221 53.488 54.000 -0.485 0.000 0.964 140 D CB -0.048 40.568 40.800 -0.308 0.000 1.046 140 D HN 0.610 nan 8.370 nan 0.000 0.517 141 Y N 1.713 121.619 120.300 -0.658 0.000 2.509 141 Y HA -0.010 4.540 4.550 -0.000 0.000 0.293 141 Y C 1.497 177.181 175.900 -0.361 0.000 1.133 141 Y CA 0.149 57.783 58.100 -0.776 0.000 1.283 141 Y CB -0.570 37.311 38.460 -0.966 0.000 1.001 141 Y HN 0.120 nan 8.280 nan 0.000 0.555 142 V N 0.369 120.013 119.914 -0.450 0.000 2.453 142 V HA -0.151 3.968 4.120 -0.000 0.000 0.247 142 V C 2.397 178.428 176.094 -0.105 0.000 1.048 142 V CA 1.865 64.052 62.300 -0.190 0.000 1.049 142 V CB -0.447 31.219 31.823 -0.262 0.000 0.672 142 V HN 0.193 nan 8.190 nan 0.000 0.457 143 K N -0.389 119.910 120.400 -0.169 0.000 2.076 143 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 143 K C 1.938 178.494 176.600 -0.073 0.000 1.051 143 K CA 1.085 57.305 56.287 -0.112 0.000 0.949 143 K CB -0.720 31.703 32.500 -0.128 0.000 0.726 143 K HN 0.423 nan 8.250 nan 0.000 0.443 144 F N 1.885 121.664 119.950 -0.285 0.000 2.126 144 F HA -0.256 4.271 4.527 -0.001 0.000 0.299 144 F C 1.887 177.669 175.800 -0.031 0.000 1.096 144 F CA 1.828 59.700 58.000 -0.213 0.000 1.255 144 F CB -0.420 38.321 39.000 -0.431 0.000 0.997 144 F HN -0.007 nan 8.300 nan 0.000 0.479 145 T N 0.614 115.226 114.554 0.096 0.000 2.708 145 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 145 T C 2.246 176.935 174.700 -0.019 0.000 1.037 145 T CA 1.466 63.636 62.100 0.115 0.000 1.146 145 T CB -0.931 68.099 68.868 0.271 0.000 0.865 145 T HN 0.388 nan 8.240 nan 0.000 0.435 146 A N 1.912 124.718 122.820 -0.022 0.000 1.892 146 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 146 A C 2.352 179.886 177.584 -0.083 0.000 1.188 146 A CA 2.340 54.353 52.037 -0.039 0.000 0.631 146 A CB -0.890 18.090 19.000 -0.033 0.000 0.822 146 A HN 0.598 nan 8.150 nan 0.000 0.447 147 M N -0.740 118.779 119.600 -0.135 0.000 2.080 147 M HA -0.126 4.354 4.480 -0.000 0.000 0.260 147 M C 1.857 178.027 176.300 -0.217 0.000 1.068 147 M CA 2.066 57.264 55.300 -0.170 0.000 1.109 147 M CB -0.261 32.214 32.600 -0.208 0.000 1.342 147 M HN 0.370 nan 8.290 nan 0.000 0.405 148 I N -0.083 120.284 120.570 -0.338 0.000 2.830 148 I HA -0.176 3.993 4.170 -0.000 0.000 0.263 148 I C 1.446 177.490 176.117 -0.121 0.000 1.230 148 I CA 1.041 62.165 61.300 -0.292 0.000 1.480 148 I CB -0.181 37.561 38.000 -0.430 0.000 1.095 148 I HN 0.404 nan 8.210 nan 0.000 0.455 149 K N -0.274 120.078 120.400 -0.080 0.000 2.402 149 K HA 0.233 4.552 4.320 -0.000 0.000 0.204 149 K C 1.163 177.751 176.600 -0.019 0.000 1.056 149 K CA 0.742 57.012 56.287 -0.029 0.000 1.069 149 K CB 1.360 33.859 32.500 -0.002 0.000 0.888 149 K HN 0.297 nan 8.250 nan 0.000 0.546 150 G N 1.829 110.609 108.800 -0.033 0.000 2.199 150 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.254 150 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.254 150 G C 0.914 175.808 174.900 -0.011 0.000 0.982 150 G CA 0.814 45.903 45.100 -0.017 0.000 0.632 150 G HN 0.327 nan 8.290 nan 0.000 0.529 151 S N -0.051 115.642 115.700 -0.011 0.000 2.603 151 S HA 0.386 4.856 4.470 -0.000 0.000 0.229 151 S C 1.878 176.470 174.600 -0.015 0.000 0.972 151 S CA 1.287 59.483 58.200 -0.007 0.000 0.935 151 S CB 0.331 63.531 63.200 -0.000 0.000 0.769 151 S HN 1.502 nan 8.310 nan 0.000 0.536 152 G N 0.438 109.223 108.800 -0.026 0.000 2.766 152 G HA2 0.562 4.522 3.960 -0.000 0.000 0.201 152 G HA3 0.562 4.522 3.960 -0.000 0.000 0.201 152 G C 0.157 175.041 174.900 -0.027 0.000 1.177 152 G CA 0.511 45.593 45.100 -0.029 0.000 0.773 152 G HN 0.729 nan 8.290 nan 0.000 0.648 153 E N 0.000 120.177 120.200 -0.038 0.000 2.725 153 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 153 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 153 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440