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 3gp2_1_A DATA FIRST_RESID 2 DATA SEQUENCE DQLTEEQIAE FKEAFSLFDK DGDGTITTKE LGTVMRSLGQ NPTEAELQDM DATA SEQUENCE INEVDADGNG TIDFPEFLTM MARKMKDTDS EEEIREAFRV FDKDGNGYIS DATA SEQUENCE AAELRHVMTN LGEKLTDEEV DEMIREADID GDGQVNYEEF VQMMTA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.312 176.300 0.021 0.000 2.045 2 D CA 0.000 54.008 54.000 0.014 0.000 0.868 2 D CB 0.000 40.806 40.800 0.011 0.000 0.688 3 Q N 0.841 120.654 119.800 0.021 0.000 3.179 3 Q HA -0.103 4.215 4.340 -0.037 0.000 0.385 3 Q C -0.600 175.423 176.000 0.039 0.000 1.217 3 Q CA 0.556 56.376 55.803 0.027 0.000 0.936 3 Q CB 0.071 28.823 28.738 0.022 0.000 1.307 3 Q HN 0.520 nan 8.270 nan 0.000 0.579 4 L N 3.149 124.403 121.223 0.051 0.000 2.540 4 L HA 0.142 4.460 4.340 -0.037 0.000 0.276 4 L C 0.280 177.189 176.870 0.066 0.000 1.212 4 L CA 1.019 55.906 54.840 0.078 0.000 0.893 4 L CB 0.195 42.310 42.059 0.094 0.000 1.138 4 L HN 0.794 nan 8.230 nan 0.000 0.491 5 T N 0.329 114.923 114.554 0.067 0.000 2.944 5 T HA 0.306 4.633 4.350 -0.037 0.000 0.284 5 T C 0.805 175.538 174.700 0.056 0.000 1.010 5 T CA -0.095 62.033 62.100 0.047 0.000 1.025 5 T CB 1.086 69.970 68.868 0.027 0.000 1.079 5 T HN 0.757 nan 8.240 nan 0.000 0.516 6 E N 0.092 120.315 120.200 0.038 0.000 2.085 6 E HA -0.224 4.103 4.350 -0.037 0.000 0.194 6 E C 1.811 178.434 176.600 0.038 0.000 0.994 6 E CA 1.386 57.808 56.400 0.037 0.000 0.801 6 E CB -0.066 29.646 29.700 0.021 0.000 0.743 6 E HN 0.773 nan 8.360 nan 0.000 0.453 7 E N 0.639 120.852 120.200 0.022 0.000 2.106 7 E HA -0.199 4.129 4.350 -0.037 0.000 0.192 7 E C 2.003 178.598 176.600 -0.007 0.000 0.984 7 E CA 1.502 57.906 56.400 0.006 0.000 0.806 7 E CB -0.067 29.628 29.700 -0.008 0.000 0.750 7 E HN 0.356 nan 8.360 nan 0.000 0.458 8 Q N -0.273 119.525 119.800 -0.004 0.000 2.096 8 Q HA -0.157 4.160 4.340 -0.037 0.000 0.204 8 Q C 2.325 178.349 176.000 0.040 0.000 0.982 8 Q CA 1.795 57.566 55.803 -0.053 0.000 0.850 8 Q CB -0.250 28.500 28.738 0.020 0.000 0.901 8 Q HN 0.376 nan 8.270 nan 0.000 0.422 9 I N 0.604 121.289 120.570 0.191 0.000 2.208 9 I HA -0.303 3.845 4.170 -0.037 0.000 0.245 9 I C 2.408 178.682 176.117 0.263 0.000 1.097 9 I CA 1.122 62.613 61.300 0.317 0.000 1.363 9 I CB -0.423 37.699 38.000 0.204 0.000 1.051 9 I HN 0.168 nan 8.210 nan 0.000 0.413 10 A N 0.353 123.251 122.820 0.130 0.000 1.933 10 A HA -0.215 4.082 4.320 -0.037 0.000 0.218 10 A C 2.210 179.861 177.584 0.113 0.000 1.175 10 A CA 1.686 53.786 52.037 0.104 0.000 0.628 10 A CB -0.554 18.477 19.000 0.051 0.000 0.814 10 A HN 0.460 nan 8.150 nan 0.000 0.444 11 E N -0.988 119.230 120.200 0.030 0.000 2.051 11 E HA -0.169 4.159 4.350 -0.037 0.000 0.192 11 E C 1.651 178.292 176.600 0.067 0.000 0.991 11 E CA 1.388 57.764 56.400 -0.040 0.000 0.799 11 E CB -0.326 29.240 29.700 -0.223 0.000 0.748 11 E HN 0.648 nan 8.360 nan 0.000 0.449 12 F N 1.402 121.484 119.950 0.219 0.000 2.171 12 F HA -0.142 4.363 4.527 -0.037 0.000 0.300 12 F C 2.321 178.383 175.800 0.437 0.000 1.090 12 F CA 1.124 59.314 58.000 0.316 0.000 1.293 12 F CB -0.330 38.840 39.000 0.284 0.000 1.013 12 F HN -0.104 nan 8.300 nan 0.000 0.486 13 K N 0.300 121.070 120.400 0.616 0.000 2.097 13 K HA -0.232 4.065 4.320 -0.037 0.000 0.205 13 K C 2.137 178.963 176.600 0.376 0.000 1.050 13 K CA 1.508 58.115 56.287 0.533 0.000 0.938 13 K CB -0.087 32.578 32.500 0.274 0.000 0.718 13 K HN 0.115 nan 8.250 nan 0.000 0.442 14 E N 0.782 121.146 120.200 0.273 0.000 2.051 14 E HA -0.157 4.170 4.350 -0.037 0.000 0.192 14 E C 1.645 178.382 176.600 0.229 0.000 0.991 14 E CA 1.763 58.281 56.400 0.197 0.000 0.799 14 E CB -0.340 29.438 29.700 0.131 0.000 0.748 14 E HN 0.350 nan 8.360 nan 0.000 0.449 15 A N -0.057 122.951 122.820 0.312 0.000 1.908 15 A HA -0.164 4.134 4.320 -0.037 0.000 0.218 15 A C 2.285 180.085 177.584 0.360 0.000 1.181 15 A CA 1.586 53.858 52.037 0.392 0.000 0.627 15 A CB -1.107 18.240 19.000 0.580 0.000 0.818 15 A HN 0.488 nan 8.150 nan 0.000 0.445 16 F N 1.799 121.762 119.950 0.021 0.000 2.134 16 F HA -0.211 4.294 4.527 -0.037 0.000 0.299 16 F C 2.795 178.545 175.800 -0.083 0.000 1.097 16 F CA 2.097 59.818 58.000 -0.465 0.000 1.264 16 F CB -0.229 38.529 39.000 -0.404 0.000 1.001 16 F HN 0.333 nan 8.300 nan 0.000 0.479 17 S N 0.363 116.202 115.700 0.232 0.000 2.419 17 S HA -0.197 4.251 4.470 -0.037 0.000 0.233 17 S C 2.020 176.630 174.600 0.016 0.000 1.016 17 S CA 1.428 59.707 58.200 0.133 0.000 0.974 17 S CB -1.104 62.185 63.200 0.149 0.000 0.786 17 S HN 0.510 nan 8.310 nan 0.000 0.492 18 L N -0.806 120.412 121.223 -0.008 0.000 2.141 18 L HA 0.051 4.369 4.340 -0.037 0.000 0.209 18 L C 2.259 178.984 176.870 -0.242 0.000 1.094 18 L CA 1.146 55.908 54.840 -0.130 0.000 0.763 18 L CB -0.504 41.448 42.059 -0.179 0.000 0.908 18 L HN 0.270 nan 8.230 nan 0.000 0.437 19 F N -0.293 119.557 119.950 -0.167 0.000 2.187 19 F HA -0.103 4.401 4.527 -0.038 0.000 0.295 19 F C 1.457 177.104 175.800 -0.255 0.000 1.091 19 F CA 0.643 58.512 58.000 -0.218 0.000 1.308 19 F CB -0.203 38.612 39.000 -0.307 0.000 1.030 19 F HN -0.016 nan 8.300 nan 0.000 0.487 20 D N 0.627 120.923 120.400 -0.173 0.000 2.713 20 D HA 0.051 4.668 4.640 -0.037 0.000 0.229 20 D C 0.959 177.233 176.300 -0.043 0.000 1.136 20 D CA 0.207 54.108 54.000 -0.165 0.000 1.010 20 D CB -0.192 40.450 40.800 -0.265 0.000 1.084 20 D HN 0.124 nan 8.370 nan 0.000 0.495 21 K N 0.336 120.715 120.400 -0.035 0.000 2.365 21 K HA -0.084 4.214 4.320 -0.037 0.000 0.199 21 K C 0.944 177.542 176.600 -0.002 0.000 1.045 21 K CA 0.982 57.258 56.287 -0.019 0.000 0.962 21 K CB 0.273 32.755 32.500 -0.029 0.000 0.759 21 K HN 0.370 nan 8.250 nan 0.000 0.469 22 D N -0.600 119.801 120.400 0.003 0.000 2.349 22 D HA 0.011 4.629 4.640 -0.037 0.000 0.214 22 D C 0.970 177.286 176.300 0.027 0.000 1.063 22 D CA 0.391 54.398 54.000 0.012 0.000 0.847 22 D CB -0.045 40.761 40.800 0.009 0.000 0.933 22 D HN 0.129 nan 8.370 nan 0.000 0.513 23 G N 2.325 111.150 108.800 0.041 0.000 2.321 23 G HA2 -0.340 3.598 3.960 -0.037 0.000 0.287 23 G HA3 -0.340 3.598 3.960 -0.037 0.000 0.287 23 G C 0.581 175.527 174.900 0.077 0.000 1.018 23 G CA 0.744 45.887 45.100 0.071 0.000 0.855 23 G HN 0.582 nan 8.290 nan 0.000 0.507 24 D N -0.690 119.754 120.400 0.074 0.000 2.340 24 D HA 0.301 4.919 4.640 -0.037 0.000 0.220 24 D C 1.779 178.143 176.300 0.107 0.000 1.039 24 D CA 0.605 54.648 54.000 0.071 0.000 0.866 24 D CB -0.582 40.247 40.800 0.049 0.000 0.913 24 D HN 1.501 nan 8.370 nan 0.000 0.523 25 G N 0.071 108.984 108.800 0.190 0.000 2.176 25 G HA2 -0.226 3.711 3.960 -0.037 0.000 0.253 25 G HA3 -0.226 3.711 3.960 -0.037 0.000 0.253 25 G C 0.347 175.471 174.900 0.372 0.000 0.979 25 G CA 0.605 45.869 45.100 0.273 0.000 0.641 25 G HN 0.911 nan 8.290 nan 0.000 0.530 26 T N -1.568 113.138 114.554 0.253 0.000 2.900 26 T HA 0.743 5.071 4.350 -0.037 0.000 0.295 26 T C -0.397 174.315 174.700 0.019 0.000 1.044 26 T CA -0.885 61.330 62.100 0.192 0.000 0.995 26 T CB 2.452 71.386 68.868 0.111 0.000 1.072 26 T HN 0.566 nan 8.240 nan 0.000 0.473 27 I N 3.591 124.119 120.570 -0.070 0.000 2.339 27 I HA 0.369 4.517 4.170 -0.037 0.000 0.290 27 I C 1.092 177.171 176.117 -0.063 0.000 0.994 27 I CA -0.707 60.493 61.300 -0.168 0.000 1.191 27 I CB 1.851 39.654 38.000 -0.327 0.000 1.343 27 I HN 0.946 nan 8.210 nan 0.000 0.458 28 T N 0.128 114.658 114.554 -0.039 0.000 2.881 28 T HA 0.171 4.499 4.350 -0.037 0.000 0.278 28 T C 1.384 176.078 174.700 -0.011 0.000 0.982 28 T CA -0.136 61.956 62.100 -0.014 0.000 0.989 28 T CB 1.344 70.211 68.868 -0.003 0.000 1.058 28 T HN 0.724 nan 8.240 nan 0.000 0.529 29 T N -1.309 113.244 114.554 -0.003 0.000 2.788 29 T HA -0.143 4.185 4.350 -0.037 0.000 0.268 29 T C 1.771 176.480 174.700 0.015 0.000 1.044 29 T CA 1.276 63.378 62.100 0.004 0.000 1.139 29 T CB -0.448 68.423 68.868 0.005 0.000 0.867 29 T HN 0.735 nan 8.240 nan 0.000 0.454 30 K N 1.257 121.665 120.400 0.013 0.000 2.057 30 K HA -0.146 4.151 4.320 -0.037 0.000 0.207 30 K C 2.372 178.988 176.600 0.026 0.000 1.049 30 K CA 1.585 57.882 56.287 0.016 0.000 0.931 30 K CB -0.124 32.382 32.500 0.009 0.000 0.714 30 K HN 0.511 nan 8.250 nan 0.000 0.440 31 E N 0.386 120.603 120.200 0.028 0.000 2.072 31 E HA -0.181 4.147 4.350 -0.037 0.000 0.191 31 E C 1.962 178.644 176.600 0.136 0.000 0.985 31 E CA 0.826 57.258 56.400 0.052 0.000 0.801 31 E CB -0.057 29.659 29.700 0.027 0.000 0.750 31 E HN 0.169 nan 8.360 nan 0.000 0.452 32 L N 0.779 122.076 121.223 0.124 0.000 2.012 32 L HA -0.113 4.205 4.340 -0.037 0.000 0.210 32 L C 2.194 179.163 176.870 0.164 0.000 1.073 32 L CA 2.305 57.255 54.840 0.184 0.000 0.748 32 L CB -1.011 41.072 42.059 0.041 0.000 0.891 32 L HN 0.125 nan 8.230 nan 0.000 0.431 33 G N -2.230 106.621 108.800 0.085 0.000 2.418 33 G HA2 -0.261 3.676 3.960 -0.037 0.000 0.217 33 G HA3 -0.261 3.676 3.960 -0.037 0.000 0.217 33 G C 1.455 176.383 174.900 0.047 0.000 1.158 33 G CA 1.204 46.339 45.100 0.059 0.000 0.771 33 G HN 0.436 nan 8.290 nan 0.000 0.545 34 T N 0.776 115.354 114.554 0.040 0.000 2.684 34 T HA -0.135 4.193 4.350 -0.037 0.000 0.267 34 T C 2.532 177.225 174.700 -0.011 0.000 1.036 34 T CA 1.363 63.469 62.100 0.009 0.000 1.148 34 T CB -0.322 68.546 68.868 -0.000 0.000 0.863 34 T HN 0.058 nan 8.240 nan 0.000 0.436 35 V N 1.334 121.245 119.914 -0.004 0.000 2.295 35 V HA -0.177 3.921 4.120 -0.037 0.000 0.246 35 V C 2.476 178.548 176.094 -0.036 0.000 1.049 35 V CA 1.710 63.952 62.300 -0.097 0.000 1.024 35 V CB -0.568 31.068 31.823 -0.312 0.000 0.648 35 V HN 0.486 nan 8.190 nan 0.000 0.447 36 M N -0.815 118.817 119.600 0.053 0.000 2.086 36 M HA -0.178 4.279 4.480 -0.037 0.000 0.261 36 M C 2.419 178.728 176.300 0.016 0.000 1.067 36 M CA 1.882 57.216 55.300 0.056 0.000 1.116 36 M CB -0.489 32.163 32.600 0.087 0.000 1.348 36 M HN 0.179 nan 8.290 nan 0.000 0.407 37 R N 0.068 120.574 120.500 0.009 0.000 2.120 37 R HA -0.110 4.208 4.340 -0.037 0.000 0.234 37 R C 2.464 178.750 176.300 -0.024 0.000 1.123 37 R CA 1.757 57.854 56.100 -0.004 0.000 0.975 37 R CB -0.592 29.706 30.300 -0.003 0.000 0.866 37 R HN 0.493 nan 8.270 nan 0.000 0.446 38 S N 0.896 116.570 115.700 -0.043 0.000 2.419 38 S HA -0.087 4.360 4.470 -0.037 0.000 0.233 38 S C 1.720 176.272 174.600 -0.080 0.000 1.016 38 S CA 0.942 59.098 58.200 -0.073 0.000 0.974 38 S CB -0.181 62.961 63.200 -0.097 0.000 0.786 38 S HN 0.277 nan 8.310 nan 0.000 0.492 39 L N 0.977 122.161 121.223 -0.065 0.000 2.653 39 L HA 0.376 4.694 4.340 -0.037 0.000 0.231 39 L C 1.659 178.510 176.870 -0.031 0.000 1.153 39 L CA 0.241 55.041 54.840 -0.067 0.000 0.933 39 L CB -0.385 41.636 42.059 -0.064 0.000 1.175 39 L HN 0.603 nan 8.230 nan 0.000 0.473 40 G N -0.707 108.083 108.800 -0.017 0.000 2.141 40 G HA2 -0.209 3.729 3.960 -0.037 0.000 0.242 40 G HA3 -0.209 3.729 3.960 -0.037 0.000 0.242 40 G C 0.246 175.148 174.900 0.003 0.000 0.982 40 G CA -0.211 44.887 45.100 -0.003 0.000 0.662 40 G HN 0.316 nan 8.290 nan 0.000 0.527 41 Q N -0.405 119.400 119.800 0.008 0.000 2.199 41 Q HA 0.576 4.894 4.340 -0.037 0.000 0.232 41 Q C 0.022 176.031 176.000 0.015 0.000 0.969 41 Q CA -0.698 55.116 55.803 0.018 0.000 0.925 41 Q CB 0.931 29.688 28.738 0.031 0.000 1.198 41 Q HN 0.219 nan 8.270 nan 0.000 0.494 42 N N 1.066 119.776 118.700 0.017 0.000 2.664 42 N HA 0.218 4.935 4.740 -0.037 0.000 0.287 42 N C -2.584 172.936 175.510 0.017 0.000 1.869 42 N CA -1.121 51.938 53.050 0.014 0.000 0.832 42 N CB 0.528 39.021 38.487 0.010 0.000 1.293 42 N HN 0.287 nan 8.380 nan 0.000 0.498 43 P HA 0.134 nan 4.420 nan 0.000 0.269 43 P C 0.146 177.456 177.300 0.017 0.000 1.209 43 P CA -0.034 63.080 63.100 0.022 0.000 0.776 43 P CB 0.615 32.333 31.700 0.029 0.000 0.876 44 T N -1.765 112.798 114.554 0.014 0.000 2.849 44 T HA 0.107 4.435 4.350 -0.037 0.000 0.284 44 T C 1.245 175.951 174.700 0.011 0.000 1.004 44 T CA -0.339 61.767 62.100 0.011 0.000 1.021 44 T CB 1.192 70.065 68.868 0.009 0.000 1.013 44 T HN 0.391 nan 8.240 nan 0.000 0.527 45 E N 1.286 121.492 120.200 0.009 0.000 2.070 45 E HA -0.141 4.186 4.350 -0.037 0.000 0.197 45 E C 2.236 178.840 176.600 0.007 0.000 1.004 45 E CA 2.042 58.447 56.400 0.008 0.000 0.805 45 E CB -0.979 28.725 29.700 0.007 0.000 0.744 45 E HN 0.817 nan 8.360 nan 0.000 0.451 46 A N 0.344 123.168 122.820 0.006 0.000 1.969 46 A HA -0.177 4.121 4.320 -0.037 0.000 0.218 46 A C 2.035 179.622 177.584 0.005 0.000 1.169 46 A CA 1.639 53.678 52.037 0.005 0.000 0.635 46 A CB -0.549 18.453 19.000 0.004 0.000 0.810 46 A HN 0.385 nan 8.150 nan 0.000 0.445 47 E N -0.079 120.125 120.200 0.007 0.000 2.106 47 E HA -0.122 4.205 4.350 -0.037 0.000 0.192 47 E C 1.868 178.472 176.600 0.007 0.000 0.984 47 E CA 1.077 57.482 56.400 0.008 0.000 0.806 47 E CB -0.277 29.430 29.700 0.012 0.000 0.750 47 E HN 0.633 nan 8.360 nan 0.000 0.458 48 L N 0.889 122.118 121.223 0.009 0.000 2.083 48 L HA -0.212 4.105 4.340 -0.037 0.000 0.209 48 L C 2.550 179.420 176.870 0.001 0.000 1.083 48 L CA 0.815 55.660 54.840 0.008 0.000 0.752 48 L CB -0.346 41.720 42.059 0.012 0.000 0.899 48 L HN 0.135 nan 8.230 nan 0.000 0.433 49 Q N -0.150 119.651 119.800 0.002 0.000 2.119 49 Q HA -0.184 4.134 4.340 -0.037 0.000 0.201 49 Q C 1.808 177.807 176.000 -0.003 0.000 0.972 49 Q CA 1.325 57.127 55.803 -0.000 0.000 0.847 49 Q CB -0.315 28.424 28.738 0.001 0.000 0.903 49 Q HN 0.496 nan 8.270 nan 0.000 0.433 50 D N 0.192 120.591 120.400 -0.002 0.000 2.117 50 D HA -0.094 4.524 4.640 -0.037 0.000 0.197 50 D C 1.995 178.290 176.300 -0.009 0.000 0.987 50 D CA 0.964 54.961 54.000 -0.004 0.000 0.829 50 D CB -0.119 40.680 40.800 -0.001 0.000 0.961 50 D HN 0.219 nan 8.370 nan 0.000 0.460 51 M N 0.029 119.622 119.600 -0.010 0.000 2.080 51 M HA -0.129 4.329 4.480 -0.037 0.000 0.260 51 M C 2.298 178.583 176.300 -0.026 0.000 1.068 51 M CA 1.189 56.476 55.300 -0.020 0.000 1.109 51 M CB -0.154 32.434 32.600 -0.021 0.000 1.342 51 M HN 0.005 nan 8.290 nan 0.000 0.405 52 I N 0.243 120.801 120.570 -0.021 0.000 2.252 52 I HA -0.286 3.862 4.170 -0.037 0.000 0.245 52 I C 1.808 177.917 176.117 -0.012 0.000 1.102 52 I CA 1.110 62.400 61.300 -0.018 0.000 1.385 52 I CB -0.777 37.216 38.000 -0.012 0.000 1.064 52 I HN 0.356 nan 8.210 nan 0.000 0.414 53 N N 1.049 119.744 118.700 -0.010 0.000 2.289 53 N HA -0.173 4.545 4.740 -0.037 0.000 0.184 53 N C 1.617 177.121 175.510 -0.011 0.000 1.016 53 N CA 1.042 54.087 53.050 -0.007 0.000 0.872 53 N CB -0.269 38.215 38.487 -0.005 0.000 0.973 53 N HN 0.437 nan 8.380 nan 0.000 0.433 54 E N -0.142 120.049 120.200 -0.016 0.000 2.204 54 E HA -0.096 4.232 4.350 -0.037 0.000 0.195 54 E C 1.303 177.889 176.600 -0.024 0.000 0.990 54 E CA 1.003 57.391 56.400 -0.020 0.000 0.821 54 E CB 0.248 29.933 29.700 -0.024 0.000 0.750 54 E HN 0.350 nan 8.360 nan 0.000 0.477 55 V N -2.676 117.224 119.914 -0.024 0.000 3.398 55 V HA 0.175 4.273 4.120 -0.037 0.000 0.298 55 V C 0.166 176.255 176.094 -0.010 0.000 1.496 55 V CA -0.356 61.929 62.300 -0.025 0.000 1.044 55 V CB 0.602 32.401 31.823 -0.040 0.000 0.880 55 V HN -0.104 nan 8.190 nan 0.000 0.443 56 D N 1.995 122.392 120.400 -0.004 0.000 2.608 56 D HA 0.506 5.124 4.640 -0.037 0.000 0.224 56 D C 1.521 177.824 176.300 0.005 0.000 1.123 56 D CA 0.693 54.696 54.000 0.005 0.000 1.030 56 D CB 1.002 41.805 40.800 0.005 0.000 1.093 56 D HN 0.418 nan 8.370 nan 0.000 0.497 57 A N 2.854 125.677 122.820 0.005 0.000 1.986 57 A HA -0.208 4.089 4.320 -0.037 0.000 0.220 57 A C 1.674 179.262 177.584 0.007 0.000 1.171 57 A CA 1.773 53.812 52.037 0.004 0.000 0.640 57 A CB -0.136 18.866 19.000 0.004 0.000 0.811 57 A HN 0.557 nan 8.150 nan 0.000 0.451 58 D N -2.607 117.800 120.400 0.012 0.000 2.369 58 D HA 0.269 4.887 4.640 -0.037 0.000 0.211 58 D C 1.111 177.418 176.300 0.011 0.000 1.077 58 D CA 0.722 54.729 54.000 0.012 0.000 0.842 58 D CB -0.770 40.040 40.800 0.017 0.000 0.947 58 D HN 0.773 nan 8.370 nan 0.000 0.509 59 G N 2.098 110.904 108.800 0.010 0.000 2.225 59 G HA2 -0.380 3.558 3.960 -0.037 0.000 0.267 59 G HA3 -0.380 3.558 3.960 -0.037 0.000 0.267 59 G C 0.701 175.607 174.900 0.010 0.000 1.024 59 G CA 0.622 45.727 45.100 0.008 0.000 0.784 59 G HN 0.589 nan 8.290 nan 0.000 0.507 60 N N -0.054 118.655 118.700 0.014 0.000 2.336 60 N HA 0.344 5.062 4.740 -0.037 0.000 0.189 60 N C 1.696 177.215 175.510 0.015 0.000 1.113 60 N CA 0.794 53.853 53.050 0.016 0.000 0.858 60 N CB -0.190 38.309 38.487 0.020 0.000 0.970 60 N HN 1.547 nan 8.380 nan 0.000 0.471 61 G N -0.472 108.336 108.800 0.013 0.000 2.179 61 G HA2 -0.289 3.648 3.960 -0.037 0.000 0.260 61 G HA3 -0.289 3.648 3.960 -0.037 0.000 0.260 61 G C 0.131 175.037 174.900 0.011 0.000 0.977 61 G CA 0.910 46.016 45.100 0.010 0.000 0.641 61 G HN 0.899 nan 8.290 nan 0.000 0.533 62 T N -1.862 112.703 114.554 0.019 0.000 2.887 62 T HA 0.764 5.091 4.350 -0.037 0.000 0.292 62 T C -0.205 174.518 174.700 0.037 0.000 1.087 62 T CA -0.934 61.179 62.100 0.022 0.000 1.009 62 T CB 2.463 71.348 68.868 0.029 0.000 1.203 62 T HN 0.540 nan 8.240 nan 0.000 0.518 63 I N 2.646 123.243 120.570 0.044 0.000 2.321 63 I HA 0.367 4.515 4.170 -0.037 0.000 0.291 63 I C -0.218 176.009 176.117 0.183 0.000 0.998 63 I CA -0.774 60.578 61.300 0.086 0.000 1.227 63 I CB 1.238 39.272 38.000 0.057 0.000 1.368 63 I HN 0.815 nan 8.210 nan 0.000 0.466 64 D N 4.670 125.190 120.400 0.200 0.000 2.529 64 D HA 0.143 4.760 4.640 -0.037 0.000 0.273 64 D C 0.829 177.304 176.300 0.292 0.000 1.197 64 D CA -0.516 53.638 54.000 0.257 0.000 1.070 64 D CB 0.583 41.473 40.800 0.149 0.000 1.134 64 D HN 0.352 nan 8.370 nan 0.000 0.590 65 F N 0.410 120.330 119.950 -0.050 0.000 2.069 65 F HA -0.041 4.464 4.527 -0.036 0.000 0.298 65 F C -0.814 174.997 175.800 0.018 0.000 1.113 65 F CA 1.634 59.517 58.000 -0.196 0.000 1.214 65 F CB -1.036 37.719 39.000 -0.409 0.000 0.978 65 F HN 0.304 nan 8.300 nan 0.000 0.474 66 P HA -0.184 nan 4.420 nan 0.000 0.217 66 P C 1.074 178.368 177.300 -0.010 0.000 1.150 66 P CA 1.846 64.975 63.100 0.047 0.000 0.832 66 P CB -0.168 31.566 31.700 0.056 0.000 0.787 67 E N -1.296 118.928 120.200 0.039 0.000 2.106 67 E HA -0.144 4.184 4.350 -0.037 0.000 0.192 67 E C 1.891 178.500 176.600 0.014 0.000 0.984 67 E CA 0.619 57.033 56.400 0.023 0.000 0.806 67 E CB -0.570 29.163 29.700 0.055 0.000 0.750 67 E HN 0.192 nan 8.360 nan 0.000 0.458 68 F N 1.420 121.304 119.950 -0.109 0.000 2.146 68 F HA -0.129 4.376 4.527 -0.037 0.000 0.298 68 F C 1.838 177.483 175.800 -0.259 0.000 1.096 68 F CA 1.147 59.054 58.000 -0.154 0.000 1.275 68 F CB -0.058 38.922 39.000 -0.033 0.000 1.008 68 F HN -0.095 nan 8.300 nan 0.000 0.480 69 L N -0.437 120.588 121.223 -0.330 0.000 2.083 69 L HA -0.235 4.083 4.340 -0.037 0.000 0.209 69 L C 2.310 178.943 176.870 -0.394 0.000 1.083 69 L CA 1.763 56.293 54.840 -0.516 0.000 0.752 69 L CB -1.195 40.593 42.059 -0.451 0.000 0.899 69 L HN 0.158 nan 8.230 nan 0.000 0.433 70 T N -0.345 114.060 114.554 -0.250 0.000 2.746 70 T HA -0.180 4.148 4.350 -0.037 0.000 0.267 70 T C 1.947 176.532 174.700 -0.192 0.000 1.039 70 T CA 1.355 63.347 62.100 -0.179 0.000 1.142 70 T CB -0.167 68.637 68.868 -0.107 0.000 0.866 70 T HN 0.227 nan 8.240 nan 0.000 0.444 71 M N 0.389 119.849 119.600 -0.233 0.000 2.082 71 M HA -0.102 4.355 4.480 -0.037 0.000 0.258 71 M C 2.487 178.625 176.300 -0.269 0.000 1.069 71 M CA 1.597 56.753 55.300 -0.240 0.000 1.102 71 M CB -0.486 31.934 32.600 -0.300 0.000 1.336 71 M HN 0.171 nan 8.290 nan 0.000 0.404 72 M N -0.035 119.323 119.600 -0.404 0.000 2.117 72 M HA -0.142 4.315 4.480 -0.037 0.000 0.262 72 M C 2.513 178.718 176.300 -0.158 0.000 1.065 72 M CA 1.875 56.995 55.300 -0.299 0.000 1.114 72 M CB -1.218 31.147 32.600 -0.392 0.000 1.361 72 M HN 0.393 nan 8.290 nan 0.000 0.408 73 A N 0.170 122.880 122.820 -0.183 0.000 1.902 73 A HA -0.163 4.135 4.320 -0.037 0.000 0.217 73 A C 2.268 179.810 177.584 -0.070 0.000 1.181 73 A CA 1.431 53.404 52.037 -0.107 0.000 0.623 73 A CB -0.569 18.358 19.000 -0.122 0.000 0.818 73 A HN 0.461 nan 8.150 nan 0.000 0.443 74 R N -0.658 119.792 120.500 -0.083 0.000 2.081 74 R HA -0.139 4.179 4.340 -0.037 0.000 0.235 74 R C 2.289 178.566 176.300 -0.038 0.000 1.131 74 R CA 1.593 57.660 56.100 -0.055 0.000 0.960 74 R CB -0.245 30.020 30.300 -0.059 0.000 0.856 74 R HN 0.436 nan 8.270 nan 0.000 0.436 75 K N 0.711 121.083 120.400 -0.047 0.000 2.026 75 K HA -0.073 4.225 4.320 -0.037 0.000 0.208 75 K C 1.781 178.383 176.600 0.003 0.000 1.048 75 K CA 1.515 57.791 56.287 -0.018 0.000 0.929 75 K CB 0.039 32.527 32.500 -0.020 0.000 0.713 75 K HN -0.011 nan 8.250 nan 0.000 0.439 76 M N 0.611 120.211 119.600 0.000 0.000 2.558 76 M HA 0.035 4.493 4.480 -0.037 0.000 0.255 76 M C 1.540 177.847 176.300 0.013 0.000 1.113 76 M CA 0.748 56.058 55.300 0.017 0.000 1.097 76 M CB -0.424 32.196 32.600 0.033 0.000 1.426 76 M HN 0.032 nan 8.290 nan 0.000 0.488 77 K N 1.963 122.364 120.400 0.002 0.000 2.000 77 K HA -0.126 4.172 4.320 -0.037 0.000 0.218 77 K C -0.078 176.527 176.600 0.007 0.000 1.053 77 K CA 1.615 57.903 56.287 0.001 0.000 0.946 77 K CB -0.092 32.404 32.500 -0.007 0.000 0.723 77 K HN 0.164 nan 8.250 nan 0.000 0.446 78 D N -0.386 120.020 120.400 0.010 0.000 2.400 78 D HA 0.141 4.759 4.640 -0.037 0.000 0.272 78 D C -0.621 175.692 176.300 0.022 0.000 1.220 78 D CA 0.023 54.031 54.000 0.014 0.000 0.897 78 D CB 1.238 42.043 40.800 0.010 0.000 1.134 78 D HN 0.341 nan 8.370 nan 0.000 0.507 79 T N -2.843 111.728 114.554 0.028 0.000 3.129 79 T HA 0.062 4.390 4.350 -0.037 0.000 0.267 79 T C 0.934 175.663 174.700 0.049 0.000 1.018 79 T CA -0.297 61.829 62.100 0.043 0.000 0.903 79 T CB 0.553 69.451 68.868 0.050 0.000 1.067 79 T HN -0.151 nan 8.240 nan 0.000 0.549 80 D N 2.570 122.991 120.400 0.035 0.000 2.263 80 D HA -0.091 4.526 4.640 -0.037 0.000 0.208 80 D C 2.304 178.625 176.300 0.036 0.000 0.971 80 D CA 1.363 55.383 54.000 0.034 0.000 0.867 80 D CB -0.157 40.656 40.800 0.022 0.000 0.929 80 D HN 0.631 nan 8.370 nan 0.000 0.492 81 S N 0.026 115.746 115.700 0.034 0.000 2.447 81 S HA -0.142 4.305 4.470 -0.037 0.000 0.233 81 S C 0.974 175.594 174.600 0.034 0.000 1.006 81 S CA 0.862 59.079 58.200 0.027 0.000 0.957 81 S CB -0.113 63.101 63.200 0.023 0.000 0.773 81 S HN 0.332 nan 8.310 nan 0.000 0.507 82 E N -0.504 119.733 120.200 0.060 0.000 3.916 82 E HA -0.281 4.047 4.350 -0.037 0.000 0.331 82 E C 0.806 177.454 176.600 0.080 0.000 0.729 82 E CA 1.169 57.626 56.400 0.094 0.000 1.222 82 E CB -1.802 27.941 29.700 0.071 0.000 1.633 82 E HN 0.762 nan 8.360 nan 0.000 0.437 83 E N 0.824 121.058 120.200 0.057 0.000 2.051 83 E HA -0.184 4.144 4.350 -0.037 0.000 0.192 83 E C 1.788 178.438 176.600 0.083 0.000 0.991 83 E CA 1.596 58.026 56.400 0.050 0.000 0.799 83 E CB -0.021 29.700 29.700 0.036 0.000 0.748 83 E HN 0.370 nan 8.360 nan 0.000 0.449 84 E N 0.323 120.582 120.200 0.098 0.000 2.072 84 E HA -0.107 4.220 4.350 -0.037 0.000 0.190 84 E C 2.124 178.836 176.600 0.186 0.000 0.982 84 E CA 0.662 57.135 56.400 0.121 0.000 0.803 84 E CB -0.000 29.760 29.700 0.101 0.000 0.755 84 E HN 0.248 nan 8.360 nan 0.000 0.453 85 I N 0.966 121.667 120.570 0.219 0.000 2.226 85 I HA -0.268 3.880 4.170 -0.037 0.000 0.245 85 I C 2.414 178.792 176.117 0.435 0.000 1.100 85 I CA 1.152 62.660 61.300 0.348 0.000 1.374 85 I CB -0.236 37.968 38.000 0.340 0.000 1.057 85 I HN 0.014 nan 8.210 nan 0.000 0.413 86 R N 0.405 121.087 120.500 0.304 0.000 2.120 86 R HA -0.192 4.126 4.340 -0.037 0.000 0.234 86 R C 2.207 178.627 176.300 0.198 0.000 1.123 86 R CA 1.317 57.533 56.100 0.193 0.000 0.975 86 R CB -0.286 29.997 30.300 -0.028 0.000 0.866 86 R HN 0.448 nan 8.270 nan 0.000 0.446 87 E N 0.692 120.995 120.200 0.172 0.000 2.047 87 E HA -0.171 4.157 4.350 -0.037 0.000 0.191 87 E C 1.939 178.652 176.600 0.188 0.000 0.987 87 E CA 1.125 57.610 56.400 0.142 0.000 0.799 87 E CB -0.004 29.764 29.700 0.114 0.000 0.752 87 E HN 0.350 nan 8.360 nan 0.000 0.449 88 A N 0.548 123.537 122.820 0.281 0.000 1.902 88 A HA -0.172 4.125 4.320 -0.037 0.000 0.217 88 A C 1.990 179.807 177.584 0.388 0.000 1.181 88 A CA 1.215 53.489 52.037 0.394 0.000 0.623 88 A CB -0.864 18.460 19.000 0.539 0.000 0.818 88 A HN 0.501 nan 8.150 nan 0.000 0.443 89 F N 0.766 120.721 119.950 0.009 0.000 2.134 89 F HA -0.150 4.349 4.527 -0.047 0.000 0.299 89 F C 2.331 178.055 175.800 -0.127 0.000 1.097 89 F CA 1.779 59.483 58.000 -0.493 0.000 1.264 89 F CB -0.198 38.559 39.000 -0.404 0.000 1.001 89 F HN 0.117 nan 8.300 nan 0.000 0.479 90 R N -0.406 120.106 120.500 0.020 0.000 2.152 90 R HA -0.108 4.210 4.340 -0.037 0.000 0.232 90 R C 2.134 178.381 176.300 -0.087 0.000 1.117 90 R CA 1.236 57.298 56.100 -0.063 0.000 0.981 90 R CB -0.607 29.705 30.300 0.019 0.000 0.870 90 R HN 0.253 nan 8.270 nan 0.000 0.451 91 V N 0.435 120.331 119.914 -0.030 0.000 2.287 91 V HA -0.259 3.838 4.120 -0.037 0.000 0.248 91 V C 1.821 177.800 176.094 -0.192 0.000 1.053 91 V CA 1.868 64.111 62.300 -0.096 0.000 1.027 91 V CB -0.452 31.312 31.823 -0.098 0.000 0.646 91 V HN 0.167 nan 8.190 nan 0.000 0.447 92 F N -0.067 119.768 119.950 -0.191 0.000 2.149 92 F HA 0.032 4.534 4.527 -0.041 0.000 0.294 92 F C 1.481 177.087 175.800 -0.323 0.000 1.095 92 F CA 1.182 59.053 58.000 -0.215 0.000 1.276 92 F CB -0.171 38.680 39.000 -0.247 0.000 1.023 92 F HN 0.125 nan 8.300 nan 0.000 0.480 93 D N 0.719 120.902 120.400 -0.361 0.000 2.608 93 D HA 0.032 4.650 4.640 -0.037 0.000 0.224 93 D C 1.135 177.307 176.300 -0.214 0.000 1.123 93 D CA 0.230 54.001 54.000 -0.383 0.000 1.030 93 D CB -0.058 40.320 40.800 -0.705 0.000 1.093 93 D HN 0.063 nan 8.370 nan 0.000 0.497 94 K N 0.741 121.038 120.400 -0.172 0.000 2.148 94 K HA -0.106 4.192 4.320 -0.037 0.000 0.204 94 K C 1.010 177.540 176.600 -0.117 0.000 1.050 94 K CA 1.086 57.277 56.287 -0.161 0.000 0.942 94 K CB 0.223 32.579 32.500 -0.241 0.000 0.724 94 K HN 0.444 nan 8.250 nan 0.000 0.446 95 D N -0.705 119.638 120.400 -0.096 0.000 2.340 95 D HA -0.004 4.614 4.640 -0.037 0.000 0.220 95 D C 0.999 177.276 176.300 -0.038 0.000 1.039 95 D CA 0.690 54.655 54.000 -0.058 0.000 0.866 95 D CB 0.005 40.781 40.800 -0.041 0.000 0.913 95 D HN 0.212 nan 8.370 nan 0.000 0.523 96 G N 1.914 110.685 108.800 -0.049 0.000 2.179 96 G HA2 -0.385 3.553 3.960 -0.037 0.000 0.257 96 G HA3 -0.385 3.553 3.960 -0.037 0.000 0.257 96 G C 0.784 175.684 174.900 0.000 0.000 1.010 96 G CA 0.561 45.646 45.100 -0.025 0.000 0.736 96 G HN 0.598 nan 8.290 nan 0.000 0.513 97 N N 0.308 119.016 118.700 0.014 0.000 2.398 97 N HA 0.321 5.038 4.740 -0.037 0.000 0.188 97 N C 1.692 177.217 175.510 0.025 0.000 1.122 97 N CA 1.062 54.141 53.050 0.048 0.000 0.866 97 N CB -0.201 38.341 38.487 0.092 0.000 0.970 97 N HN 1.600 nan 8.380 nan 0.000 0.462 98 G N -1.026 107.776 108.800 0.003 0.000 2.195 98 G HA2 -0.246 3.691 3.960 -0.037 0.000 0.246 98 G HA3 -0.246 3.691 3.960 -0.037 0.000 0.246 98 G C -0.639 174.118 174.900 -0.238 0.000 0.984 98 G CA 0.313 45.346 45.100 -0.111 0.000 0.633 98 G HN 0.399 nan 8.290 nan 0.000 0.525 99 Y N -0.032 120.379 120.300 0.185 0.000 2.406 99 Y HA 0.654 5.193 4.550 -0.020 0.000 0.340 99 Y C 0.565 176.480 175.900 0.026 0.000 0.975 99 Y CA -1.260 56.930 58.100 0.151 0.000 1.056 99 Y CB 1.362 39.877 38.460 0.091 0.000 1.210 99 Y HN 0.105 nan 8.280 nan 0.000 0.448 100 I N 3.670 124.334 120.570 0.156 0.000 2.363 100 I HA 0.179 4.326 4.170 -0.037 0.000 0.292 100 I C 0.414 176.594 176.117 0.104 0.000 1.075 100 I CA -0.224 61.096 61.300 0.033 0.000 1.333 100 I CB 0.329 38.318 38.000 -0.019 0.000 1.415 100 I HN 0.637 nan 8.210 nan 0.000 0.502 101 S N 4.889 120.636 115.700 0.078 0.000 2.645 101 S HA 0.454 4.902 4.470 -0.037 0.000 0.266 101 S C 1.310 175.949 174.600 0.066 0.000 1.258 101 S CA -0.220 58.018 58.200 0.064 0.000 0.990 101 S CB 1.713 64.939 63.200 0.042 0.000 0.967 101 S HN 0.676 nan 8.310 nan 0.000 0.556 102 A N 1.633 124.484 122.820 0.052 0.000 1.883 102 A HA 0.069 4.367 4.320 -0.037 0.000 0.217 102 A C 2.435 180.055 177.584 0.062 0.000 1.186 102 A CA 2.075 54.145 52.037 0.055 0.000 0.624 102 A CB -1.798 17.226 19.000 0.039 0.000 0.822 102 A HN 1.406 nan 8.150 nan 0.000 0.444 103 A N -0.363 122.486 122.820 0.048 0.000 1.908 103 A HA -0.216 4.082 4.320 -0.037 0.000 0.218 103 A C 1.927 179.553 177.584 0.070 0.000 1.181 103 A CA 1.833 53.900 52.037 0.050 0.000 0.627 103 A CB -0.578 18.440 19.000 0.031 0.000 0.818 103 A HN 0.663 nan 8.150 nan 0.000 0.445 104 E N -0.947 119.288 120.200 0.058 0.000 2.072 104 E HA -0.165 4.163 4.350 -0.037 0.000 0.191 104 E C 1.929 178.616 176.600 0.144 0.000 0.985 104 E CA 1.119 57.556 56.400 0.061 0.000 0.801 104 E CB -0.218 29.493 29.700 0.019 0.000 0.750 104 E HN 0.494 nan 8.360 nan 0.000 0.452 105 L N 1.342 122.666 121.223 0.169 0.000 2.056 105 L HA -0.141 4.176 4.340 -0.037 0.000 0.207 105 L C 2.048 179.015 176.870 0.162 0.000 1.078 105 L CA 1.665 56.645 54.840 0.234 0.000 0.749 105 L CB -0.187 41.990 42.059 0.196 0.000 0.901 105 L HN -0.068 nan 8.230 nan 0.000 0.433 106 R N -1.437 119.132 120.500 0.115 0.000 2.096 106 R HA -0.207 4.111 4.340 -0.037 0.000 0.235 106 R C 2.339 178.682 176.300 0.072 0.000 1.127 106 R CA 1.308 57.456 56.100 0.080 0.000 0.968 106 R CB -0.792 29.545 30.300 0.062 0.000 0.861 106 R HN 0.597 nan 8.270 nan 0.000 0.440 107 H N 0.729 119.798 119.070 -0.001 0.000 2.290 107 H HA -0.100 4.435 4.556 -0.035 0.000 0.298 107 H C 1.915 177.206 175.328 -0.062 0.000 1.087 107 H CA 1.948 57.977 56.048 -0.032 0.000 1.291 107 H CB 0.084 29.822 29.762 -0.040 0.000 1.369 107 H HN -0.024 nan 8.280 nan 0.000 0.492 108 V N 1.449 121.382 119.914 0.031 0.000 2.307 108 V HA -0.270 3.828 4.120 -0.037 0.000 0.245 108 V C 2.892 178.920 176.094 -0.109 0.000 1.045 108 V CA 1.670 63.894 62.300 -0.126 0.000 1.024 108 V CB -0.495 31.129 31.823 -0.332 0.000 0.651 108 V HN 0.370 nan 8.190 nan 0.000 0.449 109 M N -0.274 119.316 119.600 -0.017 0.000 2.159 109 M HA -0.136 4.322 4.480 -0.037 0.000 0.263 109 M C 2.253 178.520 176.300 -0.055 0.000 1.063 109 M CA 1.855 57.148 55.300 -0.011 0.000 1.110 109 M CB -1.899 30.723 32.600 0.037 0.000 1.374 109 M HN 0.382 nan 8.290 nan 0.000 0.411 110 T N 0.818 115.326 114.554 -0.077 0.000 2.746 110 T HA -0.130 4.197 4.350 -0.037 0.000 0.267 110 T C 1.673 176.288 174.700 -0.142 0.000 1.039 110 T CA 1.666 63.705 62.100 -0.102 0.000 1.142 110 T CB -0.484 68.319 68.868 -0.109 0.000 0.866 110 T HN 0.512 nan 8.240 nan 0.000 0.444 111 N N 0.691 119.265 118.700 -0.210 0.000 2.223 111 N HA 0.023 4.741 4.740 -0.037 0.000 0.185 111 N C 1.477 176.899 175.510 -0.147 0.000 1.016 111 N CA 0.663 53.589 53.050 -0.206 0.000 0.863 111 N CB -0.225 38.098 38.487 -0.273 0.000 0.983 111 N HN 0.290 nan 8.380 nan 0.000 0.429 112 L N -0.301 120.843 121.223 -0.133 0.000 2.610 112 L HA 0.108 4.425 4.340 -0.037 0.000 0.232 112 L C 1.213 178.026 176.870 -0.095 0.000 1.149 112 L CA 0.132 54.899 54.840 -0.121 0.000 0.872 112 L CB -0.085 41.908 42.059 -0.109 0.000 0.992 112 L HN 0.292 nan 8.230 nan 0.000 0.447 113 G N -0.371 108.380 108.800 -0.082 0.000 2.141 113 G HA2 -0.198 3.740 3.960 -0.037 0.000 0.242 113 G HA3 -0.198 3.740 3.960 -0.037 0.000 0.242 113 G C -0.007 174.868 174.900 -0.042 0.000 0.982 113 G CA -0.357 44.706 45.100 -0.061 0.000 0.662 113 G HN 0.285 nan 8.290 nan 0.000 0.527 114 E N 0.798 120.976 120.200 -0.038 0.000 2.174 114 E HA 0.362 4.690 4.350 -0.037 0.000 0.282 114 E C 0.205 176.797 176.600 -0.014 0.000 0.992 114 E CA -0.353 56.036 56.400 -0.018 0.000 0.803 114 E CB 1.079 30.775 29.700 -0.007 0.000 1.090 114 E HN 0.415 nan 8.360 nan 0.000 0.396 115 K N 3.333 123.728 120.400 -0.008 0.000 2.285 115 K HA 0.438 4.736 4.320 -0.037 0.000 0.286 115 K C -0.206 176.395 176.600 0.003 0.000 1.072 115 K CA -0.169 56.115 56.287 -0.005 0.000 0.913 115 K CB 0.667 33.164 32.500 -0.005 0.000 1.067 115 K HN 0.263 nan 8.250 nan 0.000 0.479 116 L N 1.745 122.971 121.223 0.005 0.000 2.409 116 L HA 0.365 4.683 4.340 -0.037 0.000 0.262 116 L C 0.421 177.298 176.870 0.012 0.000 0.992 116 L CA -1.017 53.830 54.840 0.012 0.000 0.817 116 L CB 2.320 44.391 42.059 0.019 0.000 1.350 116 L HN 0.666 nan 8.230 nan 0.000 0.411 117 T N -3.652 110.910 114.554 0.012 0.000 2.816 117 T HA 0.084 4.412 4.350 -0.037 0.000 0.282 117 T C 0.645 175.354 174.700 0.015 0.000 0.993 117 T CA -0.370 61.737 62.100 0.012 0.000 0.994 117 T CB 1.401 70.275 68.868 0.010 0.000 1.025 117 T HN 0.690 nan 8.240 nan 0.000 0.529 118 D N -0.032 120.377 120.400 0.014 0.000 2.123 118 D HA -0.152 4.466 4.640 -0.037 0.000 0.196 118 D C 1.968 178.278 176.300 0.017 0.000 0.992 118 D CA 1.331 55.341 54.000 0.016 0.000 0.833 118 D CB -0.069 40.739 40.800 0.013 0.000 0.954 118 D HN 0.618 nan 8.370 nan 0.000 0.455 119 E N 0.275 120.483 120.200 0.014 0.000 2.077 119 E HA -0.177 4.151 4.350 -0.037 0.000 0.193 119 E C 2.166 178.775 176.600 0.015 0.000 0.989 119 E CA 0.847 57.255 56.400 0.013 0.000 0.800 119 E CB -0.189 29.517 29.700 0.010 0.000 0.746 119 E HN 0.573 nan 8.360 nan 0.000 0.452 120 E N 0.262 120.472 120.200 0.016 0.000 2.051 120 E HA -0.130 4.198 4.350 -0.037 0.000 0.192 120 E C 2.250 178.865 176.600 0.025 0.000 0.991 120 E CA 1.151 57.562 56.400 0.019 0.000 0.799 120 E CB 0.031 29.742 29.700 0.018 0.000 0.748 120 E HN 0.017 nan 8.360 nan 0.000 0.449 121 V N 1.487 121.419 119.914 0.029 0.000 2.427 121 V HA -0.247 3.850 4.120 -0.037 0.000 0.248 121 V C 2.015 178.130 176.094 0.036 0.000 1.051 121 V CA 2.073 64.396 62.300 0.039 0.000 1.048 121 V CB -0.494 31.355 31.823 0.045 0.000 0.666 121 V HN 0.292 nan 8.190 nan 0.000 0.456 122 D N 0.051 120.468 120.400 0.027 0.000 2.144 122 D HA -0.244 4.373 4.640 -0.037 0.000 0.199 122 D C 2.191 178.503 176.300 0.021 0.000 0.984 122 D CA 1.611 55.625 54.000 0.023 0.000 0.834 122 D CB -0.075 40.736 40.800 0.017 0.000 0.955 122 D HN 0.551 nan 8.370 nan 0.000 0.465 123 E N -0.777 119.434 120.200 0.019 0.000 2.072 123 E HA -0.187 4.140 4.350 -0.037 0.000 0.191 123 E C 2.140 178.750 176.600 0.016 0.000 0.985 123 E CA 0.766 57.175 56.400 0.015 0.000 0.801 123 E CB -0.040 29.668 29.700 0.013 0.000 0.750 123 E HN 0.386 nan 8.360 nan 0.000 0.452 124 M N 0.461 120.074 119.600 0.022 0.000 2.080 124 M HA -0.218 4.240 4.480 -0.037 0.000 0.260 124 M C 2.240 178.554 176.300 0.024 0.000 1.068 124 M CA 1.255 56.569 55.300 0.024 0.000 1.109 124 M CB -0.272 32.352 32.600 0.039 0.000 1.342 124 M HN 0.200 nan 8.290 nan 0.000 0.405 125 I N 0.141 120.730 120.570 0.032 0.000 2.208 125 I HA -0.271 3.876 4.170 -0.037 0.000 0.245 125 I C 2.457 178.589 176.117 0.026 0.000 1.097 125 I CA 1.672 62.993 61.300 0.036 0.000 1.363 125 I CB -1.202 36.822 38.000 0.040 0.000 1.051 125 I HN 0.376 nan 8.210 nan 0.000 0.413 126 R N 0.493 121.004 120.500 0.019 0.000 2.105 126 R HA -0.168 4.150 4.340 -0.037 0.000 0.239 126 R C 2.067 178.372 176.300 0.008 0.000 1.135 126 R CA 0.962 57.070 56.100 0.013 0.000 0.967 126 R CB -0.218 30.087 30.300 0.010 0.000 0.861 126 R HN 0.437 nan 8.270 nan 0.000 0.442 127 E N 0.482 120.684 120.200 0.004 0.000 2.085 127 E HA -0.152 4.176 4.350 -0.037 0.000 0.194 127 E C 1.795 178.389 176.600 -0.010 0.000 0.994 127 E CA 1.488 57.885 56.400 -0.006 0.000 0.801 127 E CB -0.061 29.631 29.700 -0.012 0.000 0.743 127 E HN 0.336 nan 8.360 nan 0.000 0.453 128 A N 0.906 123.724 122.820 -0.003 0.000 2.132 128 A HA -0.062 4.236 4.320 -0.037 0.000 0.213 128 A C 0.972 178.568 177.584 0.020 0.000 1.154 128 A CA 0.210 52.247 52.037 -0.001 0.000 0.753 128 A CB 0.119 19.125 19.000 0.009 0.000 0.826 128 A HN -0.022 nan 8.150 nan 0.000 0.469 129 D N 0.392 120.808 120.400 0.026 0.000 2.558 129 D HA 0.288 4.906 4.640 -0.037 0.000 0.221 129 D C 0.936 177.251 176.300 0.026 0.000 1.143 129 D CA -0.210 53.812 54.000 0.037 0.000 1.010 129 D CB -0.525 40.295 40.800 0.035 0.000 1.068 129 D HN 0.381 nan 8.370 nan 0.000 0.511 130 I N 0.975 121.559 120.570 0.025 0.000 2.208 130 I HA -0.265 3.883 4.170 -0.037 0.000 0.245 130 I C 1.704 177.832 176.117 0.019 0.000 1.097 130 I CA 1.256 62.566 61.300 0.016 0.000 1.363 130 I CB -0.054 37.953 38.000 0.011 0.000 1.051 130 I HN 0.320 nan 8.210 nan 0.000 0.413 131 D N 0.331 120.750 120.400 0.031 0.000 2.340 131 D HA 0.057 4.675 4.640 -0.037 0.000 0.220 131 D C 1.551 177.861 176.300 0.018 0.000 1.039 131 D CA 0.680 54.696 54.000 0.028 0.000 0.866 131 D CB -0.119 40.706 40.800 0.042 0.000 0.913 131 D HN 0.356 nan 8.370 nan 0.000 0.523 132 G N 1.654 110.463 108.800 0.016 0.000 2.155 132 G HA2 -0.334 3.603 3.960 -0.037 0.000 0.257 132 G HA3 -0.334 3.603 3.960 -0.037 0.000 0.257 132 G C 0.620 175.518 174.900 -0.003 0.000 0.983 132 G CA 0.557 45.661 45.100 0.007 0.000 0.676 132 G HN 0.562 nan 8.290 nan 0.000 0.528 133 D N -0.023 120.373 120.400 -0.007 0.000 2.349 133 D HA 0.332 4.950 4.640 -0.037 0.000 0.224 133 D C 1.821 178.093 176.300 -0.047 0.000 1.029 133 D CA 0.678 54.655 54.000 -0.038 0.000 0.879 133 D CB -0.716 40.038 40.800 -0.076 0.000 0.906 133 D HN 1.603 nan 8.370 nan 0.000 0.528 134 G N 0.333 109.123 108.800 -0.017 0.000 2.148 134 G HA2 -0.276 3.662 3.960 -0.037 0.000 0.254 134 G HA3 -0.276 3.662 3.960 -0.037 0.000 0.254 134 G C -0.037 174.864 174.900 0.002 0.000 0.981 134 G CA 0.531 45.626 45.100 -0.009 0.000 0.670 134 G HN 0.748 nan 8.290 nan 0.000 0.528 135 Q N -1.600 118.209 119.800 0.015 0.000 2.511 135 Q HA 0.737 5.055 4.340 -0.037 0.000 0.289 135 Q C -1.283 174.813 176.000 0.159 0.000 1.021 135 Q CA -1.207 54.638 55.803 0.069 0.000 0.785 135 Q CB 2.338 31.086 28.738 0.017 0.000 1.472 135 Q HN 0.424 nan 8.270 nan 0.000 0.411 136 V N 2.898 122.947 119.914 0.225 0.000 2.357 136 V HA 0.291 4.389 4.120 -0.037 0.000 0.284 136 V C -0.435 175.884 176.094 0.375 0.000 1.018 136 V CA -0.729 61.720 62.300 0.248 0.000 0.841 136 V CB 0.750 32.690 31.823 0.194 0.000 0.991 136 V HN 0.871 nan 8.190 nan 0.000 0.437 137 N N 3.379 122.277 118.700 0.330 0.000 2.418 137 N HA 0.135 4.853 4.740 -0.037 0.000 0.283 137 N C 0.877 176.426 175.510 0.065 0.000 1.267 137 N CA -0.574 52.608 53.050 0.220 0.000 0.975 137 N CB 0.439 39.002 38.487 0.127 0.000 1.167 137 N HN 0.469 nan 8.380 nan 0.000 0.581 138 Y N -0.386 119.673 120.300 -0.402 0.000 2.145 138 Y HA -0.062 4.480 4.550 -0.014 0.000 0.286 138 Y C 1.786 177.525 175.900 -0.268 0.000 1.145 138 Y CA 1.796 59.412 58.100 -0.806 0.000 1.148 138 Y CB -0.043 37.867 38.460 -0.916 0.000 0.981 138 Y HN 0.522 nan 8.280 nan 0.000 0.507 139 E N 0.489 120.544 120.200 -0.241 0.000 2.150 139 E HA -0.187 4.141 4.350 -0.037 0.000 0.193 139 E C 2.004 178.512 176.600 -0.154 0.000 0.985 139 E CA 1.421 57.691 56.400 -0.217 0.000 0.814 139 E CB -0.174 29.488 29.700 -0.063 0.000 0.752 139 E HN 0.699 nan 8.360 nan 0.000 0.466 140 E N -0.162 120.004 120.200 -0.057 0.000 2.106 140 E HA -0.138 4.190 4.350 -0.037 0.000 0.192 140 E C 1.817 178.419 176.600 0.002 0.000 0.984 140 E CA 0.541 56.939 56.400 -0.004 0.000 0.806 140 E CB -0.194 29.544 29.700 0.064 0.000 0.750 140 E HN 0.146 nan 8.360 nan 0.000 0.458 141 F N 0.878 120.727 119.950 -0.168 0.000 2.134 141 F HA -0.210 4.300 4.527 -0.029 0.000 0.299 141 F C 2.065 177.727 175.800 -0.230 0.000 1.097 141 F CA 1.000 58.905 58.000 -0.158 0.000 1.264 141 F CB -0.118 38.855 39.000 -0.045 0.000 1.001 141 F HN -0.192 nan 8.300 nan 0.000 0.479 142 V N 0.249 120.029 119.914 -0.224 0.000 2.343 142 V HA -0.291 3.807 4.120 -0.037 0.000 0.247 142 V C 2.412 178.377 176.094 -0.214 0.000 1.051 142 V CA 1.897 64.028 62.300 -0.281 0.000 1.036 142 V CB -0.661 30.935 31.823 -0.377 0.000 0.654 142 V HN 0.337 nan 8.190 nan 0.000 0.451 143 Q N -1.230 118.467 119.800 -0.173 0.000 2.224 143 Q HA -0.092 4.226 4.340 -0.037 0.000 0.203 143 Q C 2.199 178.117 176.000 -0.136 0.000 0.970 143 Q CA 1.074 56.802 55.803 -0.125 0.000 0.865 143 Q CB -0.361 28.324 28.738 -0.087 0.000 0.922 143 Q HN 0.456 nan 8.270 nan 0.000 0.445 144 M N -0.422 119.070 119.600 -0.179 0.000 2.267 144 M HA -0.095 4.362 4.480 -0.037 0.000 0.263 144 M C 1.900 178.072 176.300 -0.213 0.000 1.063 144 M CA 1.320 56.499 55.300 -0.201 0.000 1.090 144 M CB -0.556 31.882 32.600 -0.269 0.000 1.392 144 M HN 0.256 nan 8.290 nan 0.000 0.422 145 M N -2.089 117.371 119.600 -0.233 0.000 2.435 145 M HA -0.044 4.414 4.480 -0.037 0.000 0.265 145 M C 1.555 177.783 176.300 -0.120 0.000 1.104 145 M CA 0.866 56.056 55.300 -0.185 0.000 1.140 145 M CB -0.335 32.157 32.600 -0.180 0.000 1.372 145 M HN 0.130 nan 8.290 nan 0.000 0.456 146 T N 0.515 115.003 114.554 -0.110 0.000 3.412 146 T HA 0.509 4.836 4.350 -0.037 0.000 0.193 146 T C 0.821 175.479 174.700 -0.069 0.000 0.810 146 T CA 0.351 62.406 62.100 -0.074 0.000 1.910 146 T CB -0.463 68.364 68.868 -0.069 0.000 1.974 146 T HN 0.458 nan 8.240 nan 0.000 0.443 147 A N 0.000 122.781 122.820 -0.065 0.000 2.254 147 A HA 0.000 4.298 4.320 -0.037 0.000 0.244 147 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 147 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486