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 2imj_1_B DATA FIRST_RESID 5 DATA SEQUENCE AQVRPPLPPF TRESAIEKIR LAEDGWNSRD PERVSLAYTL DTQWRNRAEF DATA SEQUENCE AHNREEAKAF LTRKWAKELD YRLIKELWAF TDNRIAVRYA YEWHDDSGNW DATA SEQUENCE FRSYGNENWE FDEQGLXARR FACINDXPIK AQERKFHWPL GRRPDDHPGL DATA SEQUENCE SELGLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.590 177.584 0.010 0.000 1.274 5 A CA 0.000 52.041 52.037 0.008 0.000 0.836 5 A CB 0.000 19.003 19.000 0.004 0.000 0.831 6 Q N -0.564 119.240 119.800 0.007 0.000 2.631 6 Q HA 0.471 4.811 4.340 -0.000 0.000 0.220 6 Q C -0.492 175.514 176.000 0.009 0.000 0.819 6 Q CA 1.448 57.255 55.803 0.008 0.000 0.914 6 Q CB 0.803 29.543 28.738 0.003 0.000 1.248 6 Q HN 1.044 nan 8.270 nan 0.000 0.629 7 V N 1.526 121.442 119.914 0.004 0.000 2.777 7 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 7 V C -1.170 174.921 176.094 -0.005 0.000 1.112 7 V CA -0.763 61.538 62.300 0.002 0.000 0.917 7 V CB 2.133 33.954 31.823 -0.003 0.000 1.018 7 V HN 0.396 nan 8.190 nan 0.000 0.426 8 R N 5.773 126.269 120.500 -0.007 0.000 2.545 8 R HA 0.474 4.814 4.340 -0.000 0.000 0.289 8 R C -2.878 173.406 176.300 -0.028 0.000 1.327 8 R CA -1.439 54.649 56.100 -0.019 0.000 1.040 8 R CB 2.362 32.647 30.300 -0.025 0.000 1.176 8 R HN 0.513 nan 8.270 nan 0.000 0.518 9 P HA 0.264 nan 4.420 nan 0.000 0.274 9 P C -2.592 174.688 177.300 -0.032 0.000 1.237 9 P CA -1.440 61.644 63.100 -0.028 0.000 0.793 9 P CB 0.489 32.175 31.700 -0.024 0.000 0.977 10 P HA 0.219 nan 4.420 nan 0.000 0.272 10 P C -0.471 176.846 177.300 0.028 0.000 1.223 10 P CA 0.214 63.333 63.100 0.032 0.000 0.784 10 P CB 0.353 32.116 31.700 0.105 0.000 0.923 11 L N 3.171 124.349 121.223 -0.075 0.000 2.334 11 L HA 0.555 4.895 4.340 -0.000 0.000 0.272 11 L C -2.048 174.504 176.870 -0.530 0.000 1.020 11 L CA -2.361 52.358 54.840 -0.203 0.000 0.812 11 L CB 1.620 43.603 42.059 -0.128 0.000 1.264 11 L HN 0.248 nan 8.230 nan 0.000 0.439 12 P HA 0.236 nan 4.420 nan 0.000 0.276 12 P C -2.638 174.422 177.300 -0.400 0.000 1.244 12 P CA -1.355 61.178 63.100 -0.946 0.000 0.801 12 P CB -0.080 31.237 31.700 -0.637 0.000 1.006 13 P HA 0.237 nan 4.420 nan 0.000 0.275 13 P C -0.680 176.440 177.300 -0.301 0.000 1.227 13 P CA -0.007 62.935 63.100 -0.262 0.000 0.781 13 P CB 0.329 31.998 31.700 -0.051 0.000 0.906 14 F N 0.702 120.701 119.950 0.081 0.000 2.380 14 F HA 0.354 4.881 4.527 -0.000 0.000 0.325 14 F C 1.742 177.522 175.800 -0.033 0.000 1.136 14 F CA 0.077 58.062 58.000 -0.025 0.000 1.171 14 F CB 0.512 39.459 39.000 -0.089 0.000 1.230 14 F HN 0.304 nan 8.300 nan 0.000 0.554 15 T N -1.940 112.615 114.554 0.003 0.000 2.938 15 T HA 0.384 4.734 4.350 -0.000 0.000 0.285 15 T C 1.066 175.427 174.700 -0.564 0.000 1.028 15 T CA -0.898 61.153 62.100 -0.082 0.000 1.005 15 T CB 1.663 70.523 68.868 -0.014 0.000 1.157 15 T HN 0.651 nan 8.240 nan 0.000 0.550 16 R N 0.261 120.505 120.500 -0.427 0.000 2.083 16 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 16 R C 2.298 178.401 176.300 -0.328 0.000 1.137 16 R CA 2.083 57.880 56.100 -0.505 0.000 0.951 16 R CB -0.417 29.869 30.300 -0.023 0.000 0.851 16 R HN 0.919 nan 8.270 nan 0.000 0.434 17 E N 0.063 120.160 120.200 -0.171 0.000 2.051 17 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 17 E C 1.800 178.325 176.600 -0.126 0.000 0.991 17 E CA 1.807 58.138 56.400 -0.116 0.000 0.799 17 E CB -0.086 29.576 29.700 -0.063 0.000 0.748 17 E HN 0.472 nan 8.360 nan 0.000 0.449 18 S N 0.127 115.759 115.700 -0.114 0.000 2.423 18 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 18 S C 2.131 176.651 174.600 -0.132 0.000 1.014 18 S CA 0.794 58.962 58.200 -0.053 0.000 0.965 18 S CB -0.074 63.160 63.200 0.057 0.000 0.785 18 S HN 0.398 nan 8.310 nan 0.000 0.495 19 A N 2.109 124.749 122.820 -0.299 0.000 1.873 19 A HA 0.171 4.491 4.320 -0.000 0.000 0.215 19 A C 2.210 179.618 177.584 -0.293 0.000 1.186 19 A CA 1.289 53.038 52.037 -0.480 0.000 0.616 19 A CB -0.809 17.791 19.000 -0.667 0.000 0.823 19 A HN 0.566 nan 8.150 nan 0.000 0.442 20 I N -0.239 120.199 120.570 -0.220 0.000 2.286 20 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 20 I C 2.464 178.528 176.117 -0.088 0.000 1.115 20 I CA 1.583 62.810 61.300 -0.123 0.000 1.392 20 I CB -0.412 37.530 38.000 -0.097 0.000 1.065 20 I HN 0.459 nan 8.210 nan 0.000 0.418 21 E N 0.609 120.752 120.200 -0.096 0.000 2.072 21 E HA -0.261 4.088 4.350 -0.000 0.000 0.191 21 E C 2.065 178.627 176.600 -0.063 0.000 0.985 21 E CA 0.959 57.319 56.400 -0.066 0.000 0.801 21 E CB -0.053 29.612 29.700 -0.057 0.000 0.750 21 E HN 0.182 nan 8.360 nan 0.000 0.452 22 K N 1.387 121.718 120.400 -0.115 0.000 2.074 22 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 22 K C 1.819 178.437 176.600 0.030 0.000 1.048 22 K CA 1.233 57.438 56.287 -0.136 0.000 0.926 22 K CB -0.296 31.965 32.500 -0.400 0.000 0.713 22 K HN 0.091 nan 8.250 nan 0.000 0.444 23 I N 0.000 120.625 120.570 0.092 0.000 2.252 23 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 23 I C 2.533 178.733 176.117 0.138 0.000 1.102 23 I CA 0.854 62.291 61.300 0.228 0.000 1.385 23 I CB -0.215 37.828 38.000 0.071 0.000 1.064 23 I HN 0.123 nan 8.210 nan 0.000 0.414 24 R N 0.975 121.502 120.500 0.044 0.000 2.081 24 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 24 R C 2.226 178.545 176.300 0.031 0.000 1.131 24 R CA 1.407 57.517 56.100 0.017 0.000 0.960 24 R CB -0.689 29.599 30.300 -0.021 0.000 0.856 24 R HN 0.382 nan 8.270 nan 0.000 0.436 25 L N -0.198 121.040 121.223 0.025 0.000 2.083 25 L HA -0.136 4.203 4.340 -0.000 0.000 0.209 25 L C 2.603 179.515 176.870 0.070 0.000 1.083 25 L CA 1.362 56.216 54.840 0.023 0.000 0.752 25 L CB -0.636 41.418 42.059 -0.009 0.000 0.899 25 L HN 0.147 nan 8.230 nan 0.000 0.433 26 A N -0.166 122.715 122.820 0.101 0.000 1.902 26 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 26 A C 2.286 180.055 177.584 0.310 0.000 1.181 26 A CA 1.769 53.916 52.037 0.183 0.000 0.623 26 A CB -0.516 18.540 19.000 0.095 0.000 0.818 26 A HN 0.464 nan 8.150 nan 0.000 0.443 27 E N -0.097 120.225 120.200 0.202 0.000 2.058 27 E HA -0.266 4.083 4.350 -0.000 0.000 0.194 27 E C 1.312 178.036 176.600 0.205 0.000 0.997 27 E CA 1.552 58.059 56.400 0.178 0.000 0.801 27 E CB -0.193 29.551 29.700 0.073 0.000 0.746 27 E HN 0.540 nan 8.360 nan 0.000 0.450 28 D N -0.254 120.218 120.400 0.121 0.000 2.123 28 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 28 D C 1.815 178.189 176.300 0.125 0.000 0.992 28 D CA 1.332 55.383 54.000 0.085 0.000 0.833 28 D CB -0.782 40.035 40.800 0.028 0.000 0.954 28 D HN 0.388 nan 8.370 nan 0.000 0.455 29 G N 0.037 108.934 108.800 0.161 0.000 2.459 29 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 29 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 29 G C 1.319 176.302 174.900 0.138 0.000 1.183 29 G CA 0.558 45.729 45.100 0.120 0.000 0.776 29 G HN 0.256 nan 8.290 nan 0.000 0.552 30 W N 1.063 122.446 121.300 0.139 0.000 2.402 30 W HA 0.088 4.747 4.660 -0.000 0.000 0.286 30 W C 2.174 178.783 176.519 0.151 0.000 1.221 30 W CA 0.605 58.092 57.345 0.237 0.000 1.257 30 W CB -0.203 29.480 29.460 0.372 0.000 1.120 30 W HN 0.116 nan 8.180 nan 0.000 0.551 31 N N -0.107 118.825 118.700 0.386 0.000 2.571 31 N HA -0.097 4.643 4.740 -0.000 0.000 0.189 31 N C 1.658 177.209 175.510 0.069 0.000 1.154 31 N CA 1.374 54.613 53.050 0.315 0.000 0.907 31 N CB -0.292 38.385 38.487 0.317 0.000 0.977 31 N HN 0.205 nan 8.380 nan 0.000 0.449 32 S N 0.008 115.658 115.700 -0.084 0.000 2.501 32 S HA 0.070 4.540 4.470 -0.000 0.000 0.220 32 S C 0.752 175.074 174.600 -0.463 0.000 0.997 32 S CA -0.175 57.912 58.200 -0.190 0.000 0.919 32 S CB 0.288 63.399 63.200 -0.148 0.000 0.778 32 S HN 0.099 nan 8.310 nan 0.000 0.523 33 R N 1.462 121.412 120.500 -0.917 0.000 3.516 33 R HA -0.131 4.209 4.340 -0.000 0.000 0.271 33 R C -0.811 174.800 176.300 -1.149 0.000 1.098 33 R CA 1.126 56.031 56.100 -1.993 0.000 0.732 33 R CB -2.504 26.831 30.300 -1.607 0.000 1.152 33 R HN 0.579 nan 8.270 nan 0.000 0.455 34 D N -0.778 119.219 120.400 -0.672 0.000 2.460 34 D HA 0.220 4.860 4.640 -0.000 0.000 0.232 34 D C -1.647 174.574 176.300 -0.132 0.000 1.079 34 D CA -2.489 51.336 54.000 -0.291 0.000 0.864 34 D CB 1.324 42.002 40.800 -0.204 0.000 1.048 34 D HN -0.135 nan 8.370 nan 0.000 0.523 35 P HA -0.198 nan 4.420 nan 0.000 0.216 35 P C 1.109 178.379 177.300 -0.050 0.000 1.157 35 P CA 1.180 64.291 63.100 0.019 0.000 0.880 35 P CB 0.481 32.175 31.700 -0.010 0.000 0.791 36 E N -0.039 120.128 120.200 -0.056 0.000 2.038 36 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 36 E C 2.224 178.797 176.600 -0.045 0.000 1.000 36 E CA 1.534 57.903 56.400 -0.051 0.000 0.803 36 E CB -0.768 28.902 29.700 -0.049 0.000 0.750 36 E HN -0.030 nan 8.360 nan 0.000 0.448 37 R N -0.200 120.264 120.500 -0.060 0.000 2.083 37 R HA -0.134 4.205 4.340 -0.000 0.000 0.237 37 R C 2.256 178.527 176.300 -0.047 0.000 1.137 37 R CA 1.900 57.966 56.100 -0.056 0.000 0.951 37 R CB -0.479 29.776 30.300 -0.075 0.000 0.851 37 R HN 0.198 nan 8.270 nan 0.000 0.434 38 V N 1.267 121.134 119.914 -0.079 0.000 2.343 38 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 38 V C 2.505 178.659 176.094 0.100 0.000 1.051 38 V CA 2.069 64.315 62.300 -0.090 0.000 1.036 38 V CB -0.599 31.030 31.823 -0.322 0.000 0.654 38 V HN 0.648 nan 8.190 nan 0.000 0.451 39 S N 0.476 116.217 115.700 0.068 0.000 2.419 39 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 39 S C 1.868 176.588 174.600 0.199 0.000 1.019 39 S CA 1.478 59.770 58.200 0.154 0.000 0.982 39 S CB -0.761 62.431 63.200 -0.012 0.000 0.789 39 S HN 0.570 nan 8.310 nan 0.000 0.490 40 L N 0.875 122.146 121.223 0.080 0.000 2.353 40 L HA 0.056 4.396 4.340 -0.000 0.000 0.220 40 L C 2.819 179.691 176.870 0.003 0.000 1.133 40 L CA 0.877 55.739 54.840 0.037 0.000 0.798 40 L CB -0.732 41.328 42.059 0.002 0.000 0.922 40 L HN 0.494 nan 8.230 nan 0.000 0.445 41 A N -1.320 121.465 122.820 -0.059 0.000 2.208 41 A HA 0.053 4.373 4.320 -0.000 0.000 0.209 41 A C 0.241 177.546 177.584 -0.466 0.000 1.161 41 A CA 0.265 52.138 52.037 -0.275 0.000 0.782 41 A CB -0.244 18.514 19.000 -0.404 0.000 0.816 41 A HN 0.268 nan 8.150 nan 0.000 0.477 42 Y N 0.067 120.420 120.300 0.088 0.000 2.487 42 Y HA 0.432 4.981 4.550 -0.000 0.000 0.337 42 Y C 1.188 177.128 175.900 0.067 0.000 1.076 42 Y CA -0.619 57.547 58.100 0.111 0.000 1.115 42 Y CB 0.934 39.519 38.460 0.208 0.000 1.235 42 Y HN 0.127 nan 8.280 nan 0.000 0.468 43 T N -0.786 113.888 114.554 0.200 0.000 2.855 43 T HA 0.081 4.431 4.350 -0.000 0.000 0.314 43 T C 1.222 175.980 174.700 0.097 0.000 1.077 43 T CA -0.431 61.741 62.100 0.120 0.000 1.095 43 T CB 0.478 69.409 68.868 0.105 0.000 0.987 43 T HN 0.695 nan 8.240 nan 0.000 0.546 44 L N 0.758 122.015 121.223 0.058 0.000 2.079 44 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 44 L C 1.605 178.487 176.870 0.020 0.000 1.081 44 L CA 1.598 56.456 54.840 0.030 0.000 0.752 44 L CB -0.531 41.541 42.059 0.021 0.000 0.896 44 L HN 0.827 nan 8.230 nan 0.000 0.433 45 D N -1.905 118.517 120.400 0.037 0.000 2.894 45 D HA 0.022 4.662 4.640 -0.000 0.000 0.273 45 D C 0.524 176.856 176.300 0.052 0.000 1.328 45 D CA -0.273 53.749 54.000 0.036 0.000 0.845 45 D CB -0.322 40.504 40.800 0.042 0.000 1.072 45 D HN -0.175 nan 8.370 nan 0.000 0.484 46 T N 0.731 115.319 114.554 0.057 0.000 2.940 46 T HA 0.036 4.386 4.350 -0.000 0.000 0.309 46 T C -0.147 174.597 174.700 0.074 0.000 1.056 46 T CA 0.053 62.223 62.100 0.116 0.000 1.137 46 T CB 0.467 69.475 68.868 0.234 0.000 0.976 46 T HN 0.052 nan 8.240 nan 0.000 0.547 47 Q N 3.505 123.378 119.800 0.122 0.000 2.333 47 Q HA 0.349 4.689 4.340 -0.000 0.000 0.265 47 Q C -1.170 174.893 176.000 0.105 0.000 0.989 47 Q CA -0.338 55.496 55.803 0.051 0.000 0.842 47 Q CB 1.452 30.207 28.738 0.029 0.000 1.262 47 Q HN 0.649 nan 8.270 nan 0.000 0.451 48 W N 1.565 122.669 121.300 -0.327 0.000 2.844 48 W HA 0.524 5.183 4.660 -0.000 0.000 0.340 48 W C 0.042 176.349 176.519 -0.354 0.000 1.093 48 W CA -0.759 56.353 57.345 -0.387 0.000 1.212 48 W CB 1.522 30.741 29.460 -0.401 0.000 1.422 48 W HN 0.372 nan 8.180 nan 0.000 0.515 49 R N 3.363 123.750 120.500 -0.188 0.000 2.473 49 R HA 0.271 4.611 4.340 -0.000 0.000 0.303 49 R C -1.056 175.052 176.300 -0.321 0.000 1.002 49 R CA -0.300 55.564 56.100 -0.394 0.000 0.884 49 R CB 0.786 30.927 30.300 -0.266 0.000 1.173 49 R HN 0.555 nan 8.270 nan 0.000 0.464 50 N N 4.831 123.297 118.700 -0.390 0.000 2.518 50 N HA 0.267 5.007 4.740 -0.000 0.000 0.254 50 N C -0.297 175.052 175.510 -0.268 0.000 0.979 50 N CA -0.006 52.847 53.050 -0.328 0.000 0.930 50 N CB 0.754 38.894 38.487 -0.578 0.000 1.152 50 N HN 0.819 nan 8.380 nan 0.000 0.505 51 R N 1.488 121.893 120.500 -0.158 0.000 3.988 51 R HA -0.267 4.073 4.340 -0.000 0.000 0.345 51 R C 0.220 176.413 176.300 -0.178 0.000 0.241 51 R CA 1.881 57.917 56.100 -0.107 0.000 1.136 51 R CB -1.517 28.757 30.300 -0.043 0.000 1.014 51 R HN 0.579 nan 8.270 nan 0.000 0.555 52 A N 1.763 124.499 122.820 -0.140 0.000 2.545 52 A HA 0.224 4.544 4.320 -0.000 0.000 0.277 52 A C 0.121 177.604 177.584 -0.168 0.000 1.301 52 A CA -0.090 51.868 52.037 -0.132 0.000 0.935 52 A CB 0.039 19.034 19.000 -0.008 0.000 1.093 52 A HN 0.354 nan 8.150 nan 0.000 0.519 53 E N -0.543 119.473 120.200 -0.307 0.000 2.227 53 E HA 0.648 4.998 4.350 -0.000 0.000 0.268 53 E C -1.586 174.730 176.600 -0.474 0.000 0.907 53 E CA -0.587 55.686 56.400 -0.212 0.000 0.786 53 E CB 1.136 30.759 29.700 -0.128 0.000 1.191 53 E HN 0.230 nan 8.360 nan 0.000 0.411 54 F N 0.916 120.820 119.950 -0.078 0.000 2.561 54 F HA 0.702 5.228 4.527 -0.000 0.000 0.321 54 F C -0.002 175.644 175.800 -0.257 0.000 1.065 54 F CA -0.709 57.195 58.000 -0.160 0.000 0.934 54 F CB 2.208 41.126 39.000 -0.136 0.000 1.215 54 F HN 0.448 nan 8.300 nan 0.000 0.471 55 A N 0.541 123.224 122.820 -0.228 0.000 2.393 55 A HA 0.675 4.995 4.320 -0.000 0.000 0.306 55 A C -1.171 176.122 177.584 -0.486 0.000 1.050 55 A CA -0.534 51.305 52.037 -0.329 0.000 0.724 55 A CB 0.608 19.310 19.000 -0.497 0.000 1.248 55 A HN 0.948 nan 8.150 nan 0.000 0.424 56 H N 0.591 119.616 119.070 -0.075 0.000 2.784 56 H HA 0.251 4.807 4.556 -0.000 0.000 0.273 56 H C -0.121 175.165 175.328 -0.071 0.000 1.112 56 H CA 0.496 56.519 56.048 -0.042 0.000 1.162 56 H CB 0.365 30.116 29.762 -0.019 0.000 1.586 56 H HN 0.800 nan 8.280 nan 0.000 0.548 57 N N -1.784 116.872 118.700 -0.073 0.000 3.046 57 N HA 0.076 4.816 4.740 -0.000 0.000 0.243 57 N C 0.279 175.670 175.510 -0.199 0.000 1.452 57 N CA -1.016 51.983 53.050 -0.085 0.000 0.882 57 N CB 1.221 39.687 38.487 -0.034 0.000 1.425 57 N HN -0.101 nan 8.380 nan 0.000 0.517 58 R N -0.074 120.342 120.500 -0.140 0.000 2.105 58 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 58 R C 1.255 177.433 176.300 -0.204 0.000 1.135 58 R CA 1.852 57.849 56.100 -0.171 0.000 0.967 58 R CB -0.108 30.161 30.300 -0.052 0.000 0.861 58 R HN 0.811 nan 8.270 nan 0.000 0.442 59 E N 0.348 120.463 120.200 -0.142 0.000 2.051 59 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 59 E C 1.589 178.092 176.600 -0.161 0.000 0.991 59 E CA 1.505 57.830 56.400 -0.125 0.000 0.799 59 E CB 0.085 29.737 29.700 -0.080 0.000 0.748 59 E HN 0.484 nan 8.360 nan 0.000 0.449 60 E N -0.039 120.054 120.200 -0.178 0.000 2.150 60 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 60 E C 1.984 178.400 176.600 -0.306 0.000 0.985 60 E CA 0.659 56.950 56.400 -0.181 0.000 0.814 60 E CB -0.050 29.572 29.700 -0.131 0.000 0.752 60 E HN 0.285 nan 8.360 nan 0.000 0.466 61 A N 2.050 124.551 122.820 -0.532 0.000 1.873 61 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 61 A C 2.105 179.378 177.584 -0.518 0.000 1.186 61 A CA 1.578 53.064 52.037 -0.919 0.000 0.616 61 A CB -0.359 17.760 19.000 -1.468 0.000 0.823 61 A HN 0.068 nan 8.150 nan 0.000 0.442 62 K N -0.278 119.913 120.400 -0.349 0.000 2.097 62 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 62 K C 2.114 178.604 176.600 -0.182 0.000 1.049 62 K CA 1.176 57.329 56.287 -0.223 0.000 0.933 62 K CB -0.319 32.088 32.500 -0.154 0.000 0.717 62 K HN 0.359 nan 8.250 nan 0.000 0.442 63 A N 0.882 123.608 122.820 -0.157 0.000 1.902 63 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 63 A C 1.972 179.478 177.584 -0.129 0.000 1.181 63 A CA 1.426 53.392 52.037 -0.118 0.000 0.623 63 A CB -0.815 18.135 19.000 -0.084 0.000 0.818 63 A HN 0.562 nan 8.150 nan 0.000 0.443 64 F N 0.761 120.562 119.950 -0.247 0.000 2.102 64 F HA -0.134 4.392 4.527 -0.000 0.000 0.298 64 F C 1.797 177.427 175.800 -0.283 0.000 1.105 64 F CA 1.735 59.594 58.000 -0.235 0.000 1.239 64 F CB -0.400 38.455 39.000 -0.242 0.000 0.991 64 F HN 0.135 nan 8.300 nan 0.000 0.474 65 L N -0.203 120.678 121.223 -0.571 0.000 2.083 65 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 65 L C 2.354 178.892 176.870 -0.553 0.000 1.083 65 L CA 1.778 56.162 54.840 -0.760 0.000 0.752 65 L CB -1.268 40.541 42.059 -0.416 0.000 0.899 65 L HN 0.182 nan 8.230 nan 0.000 0.433 66 T N -0.745 113.620 114.554 -0.315 0.000 2.777 66 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 66 T C 2.043 176.600 174.700 -0.238 0.000 1.040 66 T CA 1.119 63.110 62.100 -0.181 0.000 1.141 66 T CB -0.128 68.665 68.868 -0.125 0.000 0.868 66 T HN 0.300 nan 8.240 nan 0.000 0.444 67 R N 0.937 121.241 120.500 -0.326 0.000 2.075 67 R HA -0.011 4.329 4.340 -0.000 0.000 0.232 67 R C 2.570 178.615 176.300 -0.425 0.000 1.126 67 R CA 1.116 57.035 56.100 -0.302 0.000 0.963 67 R CB -0.239 29.906 30.300 -0.258 0.000 0.858 67 R HN 0.356 nan 8.270 nan 0.000 0.435 68 K N 0.423 120.370 120.400 -0.755 0.000 2.001 68 K HA -0.189 4.131 4.320 -0.000 0.000 0.214 68 K C 1.350 177.533 176.600 -0.696 0.000 1.050 68 K CA 1.536 57.269 56.287 -0.924 0.000 0.934 68 K CB -0.054 31.540 32.500 -1.510 0.000 0.718 68 K HN 0.247 nan 8.250 nan 0.000 0.443 69 W N 0.021 121.077 121.300 -0.406 0.000 3.180 69 W HA 0.162 4.821 4.660 -0.000 0.000 0.254 69 W C 1.532 177.921 176.519 -0.217 0.000 1.318 69 W CA 0.393 57.545 57.345 -0.321 0.000 1.608 69 W CB -0.206 29.058 29.460 -0.326 0.000 1.124 69 W HN 0.298 nan 8.180 nan 0.000 0.694 70 A N -0.392 122.392 122.820 -0.060 0.000 2.195 70 A HA -0.009 4.311 4.320 -0.000 0.000 0.210 70 A C 2.017 179.573 177.584 -0.047 0.000 1.165 70 A CA 0.794 52.806 52.037 -0.041 0.000 0.806 70 A CB 0.006 18.967 19.000 -0.065 0.000 0.847 70 A HN 0.186 nan 8.150 nan 0.000 0.482 71 K N 0.121 120.457 120.400 -0.106 0.000 2.286 71 K HA 0.100 4.420 4.320 -0.000 0.000 0.203 71 K C -0.246 176.312 176.600 -0.071 0.000 1.078 71 K CA 0.265 56.496 56.287 -0.094 0.000 0.957 71 K CB 0.263 32.653 32.500 -0.184 0.000 1.018 71 K HN 0.408 nan 8.250 nan 0.000 0.484 72 E N 2.719 122.793 120.200 -0.211 0.000 1.963 72 E HA 0.183 4.533 4.350 -0.000 0.000 0.274 72 E C -0.854 175.844 176.600 0.163 0.000 1.061 72 E CA -0.256 56.060 56.400 -0.140 0.000 0.847 72 E CB 0.940 30.311 29.700 -0.549 0.000 1.083 72 E HN 0.235 nan 8.360 nan 0.000 0.402 73 L N 2.507 123.779 121.223 0.081 0.000 2.357 73 L HA 0.237 4.577 4.340 -0.000 0.000 0.273 73 L C 0.333 177.116 176.870 -0.146 0.000 1.080 73 L CA -0.717 54.025 54.840 -0.164 0.000 0.803 73 L CB 0.550 42.282 42.059 -0.545 0.000 1.174 73 L HN 0.457 nan 8.230 nan 0.000 0.443 74 D N 0.577 120.991 120.400 0.024 0.000 2.708 74 D HA -0.276 4.364 4.640 -0.000 0.000 0.236 74 D C -0.503 175.997 176.300 0.333 0.000 1.146 74 D CA 0.838 54.951 54.000 0.188 0.000 0.662 74 D CB -1.093 39.890 40.800 0.304 0.000 1.059 74 D HN 0.462 nan 8.370 nan 0.000 0.428 75 Y N 1.120 121.541 120.300 0.203 0.000 2.569 75 Y HA 0.202 4.752 4.550 -0.000 0.000 0.332 75 Y C 0.489 176.535 175.900 0.244 0.000 1.120 75 Y CA 0.206 58.493 58.100 0.311 0.000 1.416 75 Y CB 0.530 39.188 38.460 0.329 0.000 1.210 75 Y HN -0.058 nan 8.280 nan 0.000 0.528 76 R N 6.909 127.410 120.500 0.002 0.000 2.502 76 R HA 0.475 4.815 4.340 -0.000 0.000 0.300 76 R C -1.844 174.432 176.300 -0.039 0.000 0.984 76 R CA -1.107 54.955 56.100 -0.062 0.000 0.882 76 R CB 1.777 31.839 30.300 -0.397 0.000 1.180 76 R HN 0.695 nan 8.270 nan 0.000 0.444 77 L N 3.985 125.257 121.223 0.081 0.000 2.342 77 L HA 0.674 5.014 4.340 -0.000 0.000 0.271 77 L C -1.261 175.648 176.870 0.065 0.000 1.008 77 L CA -0.455 54.429 54.840 0.074 0.000 0.818 77 L CB 1.720 43.853 42.059 0.125 0.000 1.296 77 L HN 0.579 nan 8.230 nan 0.000 0.427 78 I N 3.874 124.414 120.570 -0.050 0.000 2.512 78 I HA 0.402 4.571 4.170 -0.000 0.000 0.287 78 I C -0.740 175.403 176.117 0.044 0.000 1.069 78 I CA -0.707 60.528 61.300 -0.109 0.000 1.056 78 I CB 1.801 39.624 38.000 -0.295 0.000 1.229 78 I HN 0.584 nan 8.210 nan 0.000 0.429 79 K N 4.898 125.318 120.400 0.034 0.000 2.156 79 K HA 0.680 5.000 4.320 -0.000 0.000 0.250 79 K C -0.865 175.765 176.600 0.050 0.000 0.955 79 K CA -0.808 55.518 56.287 0.066 0.000 0.855 79 K CB 2.693 35.208 32.500 0.024 0.000 1.101 79 K HN 0.520 nan 8.250 nan 0.000 0.434 80 E N 2.021 122.258 120.200 0.063 0.000 2.335 80 E HA 0.152 4.502 4.350 -0.000 0.000 0.280 80 E C -1.625 175.014 176.600 0.065 0.000 0.918 80 E CA -0.852 55.587 56.400 0.065 0.000 0.765 80 E CB 1.545 31.310 29.700 0.108 0.000 1.218 80 E HN 0.370 nan 8.360 nan 0.000 0.425 81 L N 5.006 126.256 121.223 0.044 0.000 2.490 81 L HA 0.094 4.434 4.340 -0.000 0.000 0.274 81 L C 0.150 177.121 176.870 0.169 0.000 1.201 81 L CA 0.716 55.588 54.840 0.053 0.000 0.869 81 L CB 0.443 42.515 42.059 0.021 0.000 1.123 81 L HN 0.766 nan 8.230 nan 0.000 0.484 82 W N 5.297 126.582 121.300 -0.024 0.000 3.227 82 W HA 0.519 5.179 4.660 -0.000 0.000 0.246 82 W C -0.222 176.313 176.519 0.027 0.000 1.007 82 W CA 0.502 57.844 57.345 -0.005 0.000 1.925 82 W CB 0.466 29.909 29.460 -0.029 0.000 1.062 82 W HN 0.702 nan 8.180 nan 0.000 0.649 83 A N 0.329 123.221 122.820 0.119 0.000 2.610 83 A HA 0.595 4.915 4.320 -0.000 0.000 0.291 83 A C -1.819 175.878 177.584 0.188 0.000 1.086 83 A CA -0.511 51.545 52.037 0.031 0.000 0.677 83 A CB 0.759 19.729 19.000 -0.051 0.000 1.278 83 A HN 0.410 nan 8.150 nan 0.000 0.414 84 F N -1.476 118.488 119.950 0.023 0.000 2.631 84 F HA 0.889 5.416 4.527 -0.000 0.000 0.308 84 F C -0.702 175.162 175.800 0.107 0.000 1.097 84 F CA -0.652 57.396 58.000 0.081 0.000 0.952 84 F CB 1.953 40.999 39.000 0.077 0.000 1.307 84 F HN 0.469 nan 8.300 nan 0.000 0.450 85 T N 2.858 117.539 114.554 0.212 0.000 3.483 85 T HA 0.331 4.680 4.350 -0.000 0.000 0.329 85 T C -0.816 174.035 174.700 0.251 0.000 1.014 85 T CA -0.462 61.702 62.100 0.107 0.000 1.056 85 T CB 1.261 70.146 68.868 0.028 0.000 1.090 85 T HN 0.887 nan 8.240 nan 0.000 0.460 86 D N 2.846 123.398 120.400 0.253 0.000 4.134 86 D HA -0.223 4.417 4.640 -0.000 0.000 0.141 86 D C 0.970 177.430 176.300 0.267 0.000 0.779 86 D CA 1.972 56.095 54.000 0.205 0.000 1.126 86 D CB -0.840 40.042 40.800 0.137 0.000 0.523 86 D HN 0.684 nan 8.370 nan 0.000 0.513 87 N N 1.921 120.781 118.700 0.266 0.000 2.235 87 N HA 0.057 4.797 4.740 -0.000 0.000 0.209 87 N C -0.052 175.846 175.510 0.647 0.000 1.122 87 N CA 0.198 53.471 53.050 0.372 0.000 0.845 87 N CB 0.387 39.016 38.487 0.237 0.000 1.004 87 N HN 0.312 nan 8.380 nan 0.000 0.499 88 R N 0.287 121.112 120.500 0.543 0.000 2.589 88 R HA 0.625 4.965 4.340 -0.000 0.000 0.293 88 R C -0.579 175.998 176.300 0.462 0.000 0.963 88 R CA -0.578 55.803 56.100 0.468 0.000 0.905 88 R CB 2.002 32.478 30.300 0.294 0.000 1.144 88 R HN 0.063 nan 8.270 nan 0.000 0.459 89 I N 1.197 122.000 120.570 0.387 0.000 2.619 89 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 89 I C -0.634 175.491 176.117 0.014 0.000 1.100 89 I CA -0.962 60.468 61.300 0.217 0.000 1.043 89 I CB 2.292 40.386 38.000 0.157 0.000 1.239 89 I HN 0.605 nan 8.210 nan 0.000 0.420 90 A N 6.148 128.970 122.820 0.005 0.000 2.271 90 A HA 0.819 5.139 4.320 -0.000 0.000 0.317 90 A C -0.801 176.718 177.584 -0.109 0.000 1.245 90 A CA -0.475 51.537 52.037 -0.041 0.000 0.857 90 A CB 1.067 20.148 19.000 0.136 0.000 1.175 90 A HN 0.430 nan 8.150 nan 0.000 0.512 91 V N 3.385 123.117 119.914 -0.304 0.000 2.680 91 V HA 0.526 4.645 4.120 -0.000 0.000 0.309 91 V C 0.032 176.096 176.094 -0.050 0.000 1.052 91 V CA -0.761 61.377 62.300 -0.270 0.000 0.908 91 V CB 1.857 33.253 31.823 -0.710 0.000 1.001 91 V HN 0.975 nan 8.190 nan 0.000 0.431 92 R N 2.981 123.516 120.500 0.057 0.000 2.604 92 R HA 0.757 5.097 4.340 -0.000 0.000 0.287 92 R C -1.364 175.071 176.300 0.225 0.000 0.970 92 R CA -0.555 55.589 56.100 0.074 0.000 0.946 92 R CB 2.087 32.402 30.300 0.026 0.000 1.127 92 R HN 0.833 nan 8.270 nan 0.000 0.473 93 Y N -1.776 118.532 120.300 0.013 0.000 2.725 93 Y HA 0.795 5.345 4.550 -0.000 0.000 0.333 93 Y C -1.840 174.118 175.900 0.097 0.000 1.242 93 Y CA -1.375 56.758 58.100 0.054 0.000 1.059 93 Y CB 1.254 39.740 38.460 0.042 0.000 1.306 93 Y HN 0.703 nan 8.280 nan 0.000 0.454 94 A N 1.188 124.187 122.820 0.299 0.000 2.589 94 A HA 0.779 5.099 4.320 -0.000 0.000 0.296 94 A C -2.293 175.552 177.584 0.436 0.000 1.062 94 A CA -0.634 51.502 52.037 0.164 0.000 0.686 94 A CB 1.246 20.332 19.000 0.142 0.000 1.282 94 A HN 1.550 nan 8.150 nan 0.000 0.404 95 Y N -0.956 119.531 120.300 0.312 0.000 2.544 95 Y HA 0.797 5.347 4.550 -0.000 0.000 0.342 95 Y C -0.737 175.400 175.900 0.394 0.000 1.062 95 Y CA -0.946 57.350 58.100 0.327 0.000 1.023 95 Y CB 1.102 39.531 38.460 -0.053 0.000 1.308 95 Y HN 0.632 nan 8.280 nan 0.000 0.457 96 E N 4.059 124.619 120.200 0.600 0.000 2.195 96 E HA 0.494 4.843 4.350 -0.000 0.000 0.271 96 E C -1.221 175.832 176.600 0.756 0.000 0.923 96 E CA -0.803 55.879 56.400 0.469 0.000 0.790 96 E CB 1.999 31.780 29.700 0.135 0.000 1.155 96 E HN 0.759 nan 8.360 nan 0.000 0.402 97 W N 1.064 122.680 121.300 0.527 0.000 2.989 97 W HA 0.371 5.031 4.660 -0.000 0.000 0.344 97 W C -1.609 174.910 176.519 -0.001 0.000 1.233 97 W CA -0.776 56.751 57.345 0.303 0.000 1.187 97 W CB 0.194 29.866 29.460 0.353 0.000 1.443 97 W HN 0.698 nan 8.180 nan 0.000 0.573 98 H N -0.742 118.112 119.070 -0.360 0.000 2.747 98 H HA 0.595 5.151 4.556 -0.000 0.000 0.371 98 H C -0.474 174.843 175.328 -0.018 0.000 1.161 98 H CA -0.578 55.036 56.048 -0.723 0.000 1.167 98 H CB 1.844 30.638 29.762 -1.614 0.000 1.732 98 H HN 0.266 nan 8.280 nan 0.000 0.544 99 D N 0.600 121.115 120.400 0.192 0.000 2.451 99 D HA 0.043 4.683 4.640 -0.000 0.000 0.259 99 D C 0.352 176.813 176.300 0.268 0.000 1.201 99 D CA -0.558 53.654 54.000 0.352 0.000 1.028 99 D CB 0.474 41.516 40.800 0.403 0.000 1.095 99 D HN 0.599 nan 8.370 nan 0.000 0.539 100 D N -0.514 120.005 120.400 0.199 0.000 2.182 100 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 100 D C 1.663 178.033 176.300 0.117 0.000 0.986 100 D CA 1.175 55.262 54.000 0.144 0.000 0.847 100 D CB -0.215 40.645 40.800 0.101 0.000 0.942 100 D HN 0.306 nan 8.370 nan 0.000 0.467 101 S N -0.766 115.000 115.700 0.110 0.000 2.481 101 S HA 0.139 4.609 4.470 -0.000 0.000 0.231 101 S C 1.767 176.373 174.600 0.009 0.000 0.996 101 S CA 0.820 59.056 58.200 0.060 0.000 0.942 101 S CB 0.444 63.684 63.200 0.067 0.000 0.768 101 S HN 0.524 nan 8.310 nan 0.000 0.520 102 G N 1.508 110.306 108.800 -0.002 0.000 2.159 102 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.227 102 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.227 102 G C -0.307 174.440 174.900 -0.255 0.000 0.986 102 G CA -0.359 44.628 45.100 -0.188 0.000 0.651 102 G HN 0.544 nan 8.290 nan 0.000 0.523 103 N N -0.331 118.260 118.700 -0.181 0.000 2.499 103 N HA 0.546 5.286 4.740 -0.000 0.000 0.281 103 N C -0.229 174.987 175.510 -0.490 0.000 1.098 103 N CA -0.460 52.429 53.050 -0.270 0.000 0.979 103 N CB 0.678 39.017 38.487 -0.246 0.000 1.121 103 N HN 0.328 nan 8.380 nan 0.000 0.466 104 W N 1.724 122.742 121.300 -0.469 0.000 2.375 104 W HA 0.518 5.178 4.660 -0.000 0.000 0.336 104 W C -0.488 175.467 176.519 -0.940 0.000 1.160 104 W CA -0.198 56.846 57.345 -0.501 0.000 1.266 104 W CB 0.579 29.864 29.460 -0.292 0.000 1.195 104 W HN 0.321 nan 8.180 nan 0.000 0.599 105 F N 0.617 120.356 119.950 -0.352 0.000 2.645 105 F HA 0.484 5.011 4.527 -0.000 0.000 0.310 105 F C -0.280 175.333 175.800 -0.312 0.000 1.102 105 F CA -1.479 56.250 58.000 -0.452 0.000 0.952 105 F CB 1.995 40.467 39.000 -0.880 0.000 1.326 105 F HN 0.094 nan 8.300 nan 0.000 0.456 106 R N 1.058 121.561 120.500 0.006 0.000 2.480 106 R HA 0.694 5.033 4.340 -0.000 0.000 0.306 106 R C -1.549 174.628 176.300 -0.205 0.000 0.958 106 R CA -0.330 55.674 56.100 -0.160 0.000 0.861 106 R CB 1.669 31.774 30.300 -0.323 0.000 1.171 106 R HN 0.712 nan 8.270 nan 0.000 0.445 107 S N 3.427 118.919 115.700 -0.347 0.000 2.451 107 S HA 0.403 4.873 4.470 -0.000 0.000 0.301 107 S C -1.383 172.864 174.600 -0.587 0.000 1.116 107 S CA -0.406 57.533 58.200 -0.434 0.000 1.093 107 S CB 0.702 63.388 63.200 -0.856 0.000 1.017 107 S HN 0.408 nan 8.310 nan 0.000 0.482 108 Y N 1.080 121.246 120.300 -0.224 0.000 2.331 108 Y HA 0.663 5.213 4.550 -0.000 0.000 0.338 108 Y C 0.822 176.482 175.900 -0.400 0.000 0.992 108 Y CA -0.530 57.422 58.100 -0.246 0.000 1.121 108 Y CB 1.670 40.039 38.460 -0.153 0.000 1.184 108 Y HN 0.775 nan 8.280 nan 0.000 0.469 109 G N 1.877 110.321 108.800 -0.594 0.000 2.619 109 G HA2 0.562 4.522 3.960 -0.000 0.000 0.296 109 G HA3 0.562 4.522 3.960 -0.000 0.000 0.296 109 G C -1.641 172.849 174.900 -0.683 0.000 1.334 109 G CA -1.185 43.378 45.100 -0.895 0.000 0.934 109 G HN 0.661 nan 8.290 nan 0.000 0.476 110 N N 0.237 118.757 118.700 -0.300 0.000 2.410 110 N HA 0.378 5.118 4.740 -0.000 0.000 0.287 110 N C -1.133 174.418 175.510 0.067 0.000 1.044 110 N CA -0.643 52.347 53.050 -0.099 0.000 0.881 110 N CB 2.166 40.564 38.487 -0.149 0.000 1.405 110 N HN 0.696 nan 8.380 nan 0.000 0.490 111 E N 1.354 121.625 120.200 0.117 0.000 2.248 111 E HA 0.384 4.734 4.350 -0.000 0.000 0.267 111 E C -1.426 175.073 176.600 -0.168 0.000 0.877 111 E CA -0.859 55.575 56.400 0.056 0.000 0.759 111 E CB 1.792 31.576 29.700 0.139 0.000 1.182 111 E HN 0.401 nan 8.360 nan 0.000 0.418 112 N N 2.923 121.629 118.700 0.010 0.000 2.417 112 N HA 0.303 5.043 4.740 -0.000 0.000 0.274 112 N C -1.357 174.302 175.510 0.248 0.000 0.987 112 N CA -0.766 52.313 53.050 0.049 0.000 0.912 112 N CB 1.034 39.609 38.487 0.147 0.000 1.177 112 N HN 0.388 nan 8.380 nan 0.000 0.490 113 W N 0.981 122.290 121.300 0.015 0.000 2.627 113 W HA 0.492 5.152 4.660 -0.000 0.000 0.339 113 W C 0.114 176.550 176.519 -0.139 0.000 1.058 113 W CA -0.743 56.503 57.345 -0.165 0.000 1.223 113 W CB 0.736 30.044 29.460 -0.254 0.000 1.389 113 W HN 0.404 nan 8.180 nan 0.000 0.541 114 E N 1.713 121.847 120.200 -0.110 0.000 2.260 114 E HA 0.477 4.827 4.350 -0.000 0.000 0.266 114 E C -1.819 174.654 176.600 -0.212 0.000 0.887 114 E CA -0.389 56.015 56.400 0.007 0.000 0.777 114 E CB 1.264 31.036 29.700 0.120 0.000 1.205 114 E HN 0.164 nan 8.360 nan 0.000 0.414 115 F N 2.398 122.504 119.950 0.259 0.000 2.470 115 F HA 0.302 4.829 4.527 -0.000 0.000 0.329 115 F C 0.719 176.593 175.800 0.123 0.000 1.072 115 F CA -0.746 57.370 58.000 0.194 0.000 0.989 115 F CB 1.023 40.199 39.000 0.293 0.000 1.193 115 F HN 0.449 nan 8.300 nan 0.000 0.481 116 D N -0.077 120.483 120.400 0.268 0.000 2.478 116 D HA 0.111 4.751 4.640 -0.000 0.000 0.269 116 D C 0.499 176.872 176.300 0.121 0.000 1.232 116 D CA -0.428 53.665 54.000 0.156 0.000 1.059 116 D CB 0.342 41.209 40.800 0.113 0.000 1.104 116 D HN 0.656 nan 8.370 nan 0.000 0.566 117 E N -1.314 118.925 120.200 0.065 0.000 2.338 117 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 117 E C 1.221 177.830 176.600 0.016 0.000 1.007 117 E CA 0.813 57.226 56.400 0.022 0.000 0.849 117 E CB -0.016 29.692 29.700 0.013 0.000 0.774 117 E HN 0.353 nan 8.360 nan 0.000 0.506 118 Q N -0.886 118.938 119.800 0.041 0.000 2.403 118 Q HA 0.120 4.460 4.340 -0.000 0.000 0.203 118 Q C 1.117 177.140 176.000 0.039 0.000 0.932 118 Q CA 0.673 56.494 55.803 0.031 0.000 0.945 118 Q CB 0.789 29.549 28.738 0.036 0.000 1.045 118 Q HN 0.363 nan 8.270 nan 0.000 0.511 119 G N -0.630 108.212 108.800 0.071 0.000 2.179 119 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 119 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 119 G C 0.060 175.074 174.900 0.191 0.000 0.977 119 G CA 0.185 45.333 45.100 0.080 0.000 0.641 119 G HN 0.295 nan 8.290 nan 0.000 0.533 123 R N -0.284 120.178 120.500 -0.063 0.000 2.621 123 R HA 0.687 5.027 4.340 -0.000 0.000 0.284 123 R C -0.722 175.373 176.300 -0.342 0.000 0.998 123 R CA -0.533 55.448 56.100 -0.198 0.000 0.895 123 R CB 2.250 32.473 30.300 -0.129 0.000 1.195 123 R HN 0.308 nan 8.270 nan 0.000 0.450 124 R N 3.268 123.409 120.500 -0.599 0.000 2.514 124 R HA 0.372 4.712 4.340 -0.000 0.000 0.296 124 R C -1.597 174.280 176.300 -0.706 0.000 1.012 124 R CA -0.485 55.254 56.100 -0.602 0.000 0.897 124 R CB 0.895 30.554 30.300 -1.067 0.000 1.184 124 R HN 0.432 nan 8.270 nan 0.000 0.440 125 F N 3.246 123.146 119.950 -0.083 0.000 2.382 125 F HA 0.576 5.103 4.527 -0.000 0.000 0.361 125 F C 0.055 175.810 175.800 -0.074 0.000 1.109 125 F CA -0.551 57.402 58.000 -0.078 0.000 1.031 125 F CB 2.182 41.167 39.000 -0.025 0.000 1.234 125 F HN 0.549 nan 8.300 nan 0.000 0.445 126 A N 2.564 125.396 122.820 0.020 0.000 2.343 126 A HA 0.779 5.099 4.320 -0.000 0.000 0.316 126 A C -1.210 176.385 177.584 0.018 0.000 1.104 126 A CA -0.560 51.499 52.037 0.037 0.000 0.768 126 A CB 0.822 19.827 19.000 0.008 0.000 1.213 126 A HN 0.778 nan 8.150 nan 0.000 0.456 127 C N 2.408 121.722 119.300 0.023 0.000 2.408 127 C HA 0.779 5.239 4.460 -0.000 0.000 0.321 127 C C -0.279 174.688 174.990 -0.038 0.000 1.245 127 C CA -0.374 58.634 59.018 -0.016 0.000 1.523 127 C CB -0.218 27.500 27.740 -0.035 0.000 2.178 127 C HN 0.709 nan 8.230 nan 0.000 0.488 128 I N 3.114 123.673 120.570 -0.018 0.000 2.656 128 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 128 I C -0.886 175.229 176.117 -0.003 0.000 1.144 128 I CA -0.418 60.862 61.300 -0.034 0.000 1.038 128 I CB 1.972 40.011 38.000 0.065 0.000 1.244 128 I HN 0.633 nan 8.210 nan 0.000 0.420 129 N N 3.682 122.384 118.700 0.003 0.000 2.284 129 N HA 0.468 5.208 4.740 -0.000 0.000 0.300 129 N C -1.529 174.043 175.510 0.104 0.000 1.047 129 N CA -0.813 52.267 53.050 0.050 0.000 0.821 129 N CB 1.770 40.279 38.487 0.037 0.000 1.337 129 N HN 0.450 nan 8.380 nan 0.000 0.482 133 I N -2.566 117.867 120.570 -0.229 0.000 2.994 133 I HA 0.643 4.813 4.170 -0.000 0.000 0.306 133 I C -0.875 175.155 176.117 -0.145 0.000 1.195 133 I CA -1.200 60.015 61.300 -0.142 0.000 1.001 133 I CB 2.606 40.532 38.000 -0.123 0.000 1.244 133 I HN 0.078 nan 8.210 nan 0.000 0.437 134 K N 2.088 122.410 120.400 -0.130 0.000 2.154 134 K HA 0.516 4.836 4.320 -0.000 0.000 0.264 134 K C 0.990 177.473 176.600 -0.195 0.000 1.008 134 K CA 0.046 56.260 56.287 -0.122 0.000 0.937 134 K CB 1.606 34.042 32.500 -0.107 0.000 1.002 134 K HN 0.765 nan 8.250 nan 0.000 0.469 135 A N 2.078 124.777 122.820 -0.202 0.000 1.917 135 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 135 A C 1.922 179.245 177.584 -0.435 0.000 1.182 135 A CA 1.656 53.414 52.037 -0.465 0.000 0.633 135 A CB -0.550 18.297 19.000 -0.255 0.000 0.819 135 A HN 0.854 nan 8.150 nan 0.000 0.448 136 Q N -0.112 119.533 119.800 -0.259 0.000 2.515 136 Q HA -0.075 4.265 4.340 -0.000 0.000 0.212 136 Q C 0.706 176.578 176.000 -0.214 0.000 0.970 136 Q CA 1.430 57.103 55.803 -0.217 0.000 0.941 136 Q CB -0.384 28.268 28.738 -0.144 0.000 0.998 136 Q HN 0.792 nan 8.270 nan 0.000 0.518 137 E N 0.916 120.974 120.200 -0.236 0.000 2.479 137 E HA 0.105 4.455 4.350 -0.000 0.000 0.193 137 E C -0.218 176.229 176.600 -0.255 0.000 1.049 137 E CA -0.360 55.919 56.400 -0.202 0.000 0.870 137 E CB 0.340 29.944 29.700 -0.160 0.000 0.944 137 E HN 0.290 nan 8.360 nan 0.000 0.492 138 R N 1.159 121.445 120.500 -0.357 0.000 2.538 138 R HA 0.022 4.362 4.340 -0.000 0.000 0.282 138 R C 0.949 177.087 176.300 -0.269 0.000 1.009 138 R CA 0.602 56.461 56.100 -0.403 0.000 1.063 138 R CB 0.479 30.446 30.300 -0.555 0.000 0.945 138 R HN 0.006 nan 8.270 nan 0.000 0.414 139 K N 1.706 121.917 120.400 -0.314 0.000 2.370 139 K HA 0.132 4.452 4.320 -0.000 0.000 0.194 139 K C -0.412 176.397 176.600 0.349 0.000 1.070 139 K CA 0.196 56.447 56.287 -0.061 0.000 0.998 139 K CB 0.513 32.947 32.500 -0.110 0.000 0.911 139 K HN 0.266 nan 8.250 nan 0.000 0.533 140 F N 3.260 123.297 119.950 0.145 0.000 2.390 140 F HA 0.183 4.710 4.527 -0.000 0.000 0.361 140 F C 0.464 176.226 175.800 -0.063 0.000 1.124 140 F CA -1.408 56.629 58.000 0.062 0.000 1.149 140 F CB 0.208 39.044 39.000 -0.273 0.000 1.160 140 F HN 0.061 nan 8.300 nan 0.000 0.501 141 H N 2.045 121.304 119.070 0.314 0.000 2.800 141 H HA 0.551 5.107 4.556 -0.000 0.000 0.322 141 H C -1.416 174.155 175.328 0.405 0.000 0.979 141 H CA -1.366 54.787 56.048 0.176 0.000 1.277 141 H CB 0.984 30.859 29.762 0.188 0.000 1.484 141 H HN 0.802 nan 8.280 nan 0.000 0.512 142 W N 1.300 122.673 121.300 0.122 0.000 3.338 142 W HA 0.483 5.143 4.660 -0.000 0.000 0.299 142 W C -3.401 173.164 176.519 0.077 0.000 1.226 142 W CA -2.057 55.326 57.345 0.063 0.000 1.183 142 W CB -0.328 29.111 29.460 -0.034 0.000 1.360 142 W HN 0.307 nan 8.180 nan 0.000 0.569 143 P HA 0.057 nan 4.420 nan 0.000 0.261 143 P C 0.297 177.752 177.300 0.258 0.000 1.183 143 P CA 0.207 63.435 63.100 0.215 0.000 0.761 143 P CB 0.512 32.323 31.700 0.185 0.000 0.785 144 L N 3.032 124.333 121.223 0.131 0.000 2.706 144 L HA 0.083 4.423 4.340 -0.000 0.000 0.282 144 L C 1.388 178.374 176.870 0.193 0.000 1.219 144 L CA 1.220 56.139 54.840 0.131 0.000 0.935 144 L CB -1.083 41.025 42.059 0.081 0.000 1.204 144 L HN 0.803 nan 8.230 nan 0.000 0.491 145 G N 3.348 112.319 108.800 0.285 0.000 2.260 145 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.250 145 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.250 145 G C -0.889 174.165 174.900 0.256 0.000 1.340 145 G CA -0.722 44.503 45.100 0.208 0.000 1.056 145 G HN 0.640 nan 8.290 nan 0.000 0.471 146 R N 0.984 121.535 120.500 0.084 0.000 2.522 146 R HA 0.307 4.647 4.340 -0.000 0.000 0.284 146 R C 0.903 177.000 176.300 -0.338 0.000 1.032 146 R CA -0.115 55.949 56.100 -0.060 0.000 1.049 146 R CB 0.269 30.529 30.300 -0.066 0.000 0.956 146 R HN 0.624 nan 8.270 nan 0.000 0.422 147 R N 5.830 125.923 120.500 -0.678 0.000 2.449 147 R HA 0.111 4.451 4.340 -0.000 0.000 0.296 147 R C -2.116 173.757 176.300 -0.711 0.000 1.047 147 R CA -1.187 54.058 56.100 -1.425 0.000 1.018 147 R CB 0.479 29.870 30.300 -1.515 0.000 0.962 147 R HN 0.444 nan 8.270 nan 0.000 0.428 148 P HA -0.056 nan 4.420 nan 0.000 0.267 148 P C -0.270 176.925 177.300 -0.175 0.000 1.201 148 P CA -0.073 62.890 63.100 -0.229 0.000 0.775 148 P CB 0.600 32.243 31.700 -0.096 0.000 0.854 149 D N 1.081 121.418 120.400 -0.104 0.000 2.133 149 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 149 D C 1.059 177.328 176.300 -0.052 0.000 0.997 149 D CA 1.696 55.651 54.000 -0.076 0.000 0.840 149 D CB -0.456 40.315 40.800 -0.048 0.000 0.947 149 D HN 0.554 nan 8.370 nan 0.000 0.452 150 D N -1.002 119.380 120.400 -0.030 0.000 2.328 150 D HA -0.112 4.528 4.640 -0.000 0.000 0.221 150 D C 0.523 176.822 176.300 -0.003 0.000 1.072 150 D CA -0.200 53.792 54.000 -0.013 0.000 0.850 150 D CB -0.777 40.020 40.800 -0.005 0.000 0.922 150 D HN 0.213 nan 8.370 nan 0.000 0.516 151 H N 2.486 121.490 119.070 -0.110 0.000 2.803 151 H HA 0.158 4.714 4.556 -0.000 0.000 0.330 151 H C -1.927 173.359 175.328 -0.071 0.000 1.057 151 H CA -1.251 54.733 56.048 -0.108 0.000 1.458 151 H CB 0.912 30.534 29.762 -0.234 0.000 1.470 151 H HN 0.024 nan 8.280 nan 0.000 0.560 152 P HA 0.002 nan 4.420 nan 0.000 0.266 152 P C 0.372 177.772 177.300 0.168 0.000 1.193 152 P CA -0.167 62.954 63.100 0.035 0.000 0.770 152 P CB 0.668 32.366 31.700 -0.004 0.000 0.836 153 G N 0.979 109.840 108.800 0.102 0.000 2.588 153 G HA2 0.153 4.112 3.960 -0.000 0.000 0.278 153 G HA3 0.153 4.112 3.960 -0.000 0.000 0.278 153 G C 0.854 175.834 174.900 0.134 0.000 1.307 153 G CA -0.620 44.535 45.100 0.091 0.000 1.016 153 G HN 0.496 nan 8.290 nan 0.000 0.503 154 L N -0.214 121.080 121.223 0.119 0.000 2.042 154 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 154 L C 2.742 179.719 176.870 0.178 0.000 1.076 154 L CA 2.339 57.279 54.840 0.166 0.000 0.749 154 L CB -0.396 41.756 42.059 0.154 0.000 0.893 154 L HN 0.385 nan 8.230 nan 0.000 0.432 155 S N -0.698 115.090 115.700 0.146 0.000 2.603 155 S HA 0.024 4.494 4.470 -0.000 0.000 0.220 155 S C 1.216 175.886 174.600 0.116 0.000 0.967 155 S CA 0.253 58.535 58.200 0.135 0.000 0.920 155 S CB -0.226 63.049 63.200 0.125 0.000 0.773 155 S HN 0.467 nan 8.310 nan 0.000 0.529 156 E N 0.583 120.855 120.200 0.120 0.000 2.481 156 E HA 0.227 4.577 4.350 -0.000 0.000 0.198 156 E C 0.577 177.247 176.600 0.117 0.000 1.027 156 E CA 0.102 56.562 56.400 0.100 0.000 0.900 156 E CB 0.257 30.005 29.700 0.080 0.000 0.993 156 E HN 0.460 nan 8.360 nan 0.000 0.482 157 L N -0.023 121.295 121.223 0.159 0.000 2.818 157 L HA 0.284 4.624 4.340 -0.000 0.000 0.243 157 L C 0.998 177.951 176.870 0.138 0.000 1.185 157 L CA -0.094 54.852 54.840 0.177 0.000 0.988 157 L CB 0.182 42.416 42.059 0.291 0.000 1.292 157 L HN 0.073 nan 8.230 nan 0.000 0.519 158 G N 0.878 109.745 108.800 0.112 0.000 2.341 158 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.292 158 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.292 158 G C 0.838 175.795 174.900 0.094 0.000 1.021 158 G CA 0.404 45.556 45.100 0.086 0.000 0.905 158 G HN 0.417 nan 8.290 nan 0.000 0.508 159 L N -1.381 119.922 121.223 0.133 0.000 2.362 159 L HA 0.148 4.488 4.340 -0.000 0.000 0.219 159 L C 1.664 178.598 176.870 0.107 0.000 1.134 159 L CA 1.209 56.147 54.840 0.163 0.000 0.807 159 L CB -0.056 42.160 42.059 0.261 0.000 0.927 159 L HN 0.474 nan 8.230 nan 0.000 0.447 160 E N 0.000 120.243 120.200 0.072 0.000 2.725 160 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 160 E CA 0.000 56.416 56.400 0.026 0.000 0.976 160 E CB 0.000 29.718 29.700 0.030 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440