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 1zwy_1_D DATA FIRST_RESID 11 DATA SEQUENCE RKIIIASQNP AKVNAVRSAF STVFPDQEWE FIGVSVPSEV ADQPXSDEET DATA SEQUENCE KQGALNRVRN AKQRHPGAEY YVGLEAGIEE NKTFAWXIVE SDQQRGESRS DATA SEQUENCE ACLXLPPLVL ERLRQAKELG DVXDEVFGTE NIKQKGGAIG LLTRHHLTRS DATA SEQUENCE TVYHQALILA LIPFINPEHY PS 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.252 176.300 -0.080 0.000 0.893 11 R CA 0.000 56.000 56.100 -0.167 0.000 0.921 11 R CB 0.000 30.181 30.300 -0.198 0.000 0.687 12 K N 2.617 122.954 120.400 -0.105 0.000 2.201 12 K HA 0.546 4.866 4.320 0.000 0.000 0.278 12 K C -0.236 176.226 176.600 -0.230 0.000 1.027 12 K CA -0.447 55.738 56.287 -0.170 0.000 0.909 12 K CB 1.261 33.663 32.500 -0.164 0.000 1.062 12 K HN 0.404 nan 8.250 nan 0.000 0.465 13 I N 4.105 124.466 120.570 -0.348 0.000 2.418 13 I HA 0.279 4.449 4.170 0.000 0.000 0.287 13 I C -0.433 175.492 176.117 -0.320 0.000 1.008 13 I CA -0.848 60.199 61.300 -0.422 0.000 1.104 13 I CB 1.308 38.894 38.000 -0.690 0.000 1.264 13 I HN 0.372 nan 8.210 nan 0.000 0.438 14 I N 6.918 127.265 120.570 -0.372 0.000 2.325 14 I HA 0.317 4.487 4.170 0.000 0.000 0.291 14 I C -0.100 175.976 176.117 -0.068 0.000 1.019 14 I CA -0.378 60.795 61.300 -0.210 0.000 1.302 14 I CB 1.368 39.232 38.000 -0.226 0.000 1.401 14 I HN 0.387 nan 8.210 nan 0.000 0.485 15 I N 5.593 126.167 120.570 0.007 0.000 2.336 15 I HA 0.280 4.451 4.170 0.000 0.000 0.292 15 I C 0.890 177.059 176.117 0.087 0.000 0.991 15 I CA -0.106 61.229 61.300 0.058 0.000 1.227 15 I CB 1.691 39.728 38.000 0.062 0.000 1.366 15 I HN 0.611 nan 8.210 nan 0.000 0.466 16 A N 4.501 127.388 122.820 0.112 0.000 3.033 16 A HA 0.558 4.878 4.320 0.000 0.000 0.250 16 A C 0.402 178.040 177.584 0.090 0.000 1.633 16 A CA 0.204 52.310 52.037 0.115 0.000 1.290 16 A CB -0.475 18.601 19.000 0.127 0.000 1.048 16 A HN 0.589 nan 8.150 nan 0.000 0.648 17 S N -0.987 114.760 115.700 0.079 0.000 2.552 17 S HA 0.366 4.836 4.470 0.000 0.000 0.272 17 S C -0.189 174.445 174.600 0.057 0.000 1.150 17 S CA -0.460 57.780 58.200 0.067 0.000 0.849 17 S CB 1.211 64.452 63.200 0.068 0.000 1.113 17 S HN 0.475 nan 8.310 nan 0.000 0.458 18 Q N 1.379 121.209 119.800 0.050 0.000 2.247 18 Q HA 0.197 4.537 4.340 0.000 0.000 0.204 18 Q C -0.221 175.800 176.000 0.034 0.000 0.872 18 Q CA -0.169 55.658 55.803 0.039 0.000 0.951 18 Q CB 0.195 28.955 28.738 0.036 0.000 1.099 18 Q HN 0.619 nan 8.270 nan 0.000 0.501 19 N N 1.697 120.421 118.700 0.040 0.000 2.452 19 N HA 0.005 4.745 4.740 0.000 0.000 0.266 19 N C -1.949 173.579 175.510 0.029 0.000 1.209 19 N CA -1.222 51.849 53.050 0.037 0.000 0.929 19 N CB 1.004 39.521 38.487 0.049 0.000 1.063 19 N HN -0.173 nan 8.380 nan 0.000 0.472 20 P HA -0.193 nan 4.420 nan 0.000 0.216 20 P C 0.664 177.965 177.300 0.002 0.000 1.153 20 P CA 1.519 64.621 63.100 0.003 0.000 0.858 20 P CB 0.081 31.780 31.700 -0.003 0.000 0.789 21 A N -0.500 122.327 122.820 0.012 0.000 1.933 21 A HA -0.226 4.094 4.320 0.000 0.000 0.218 21 A C 2.128 179.743 177.584 0.052 0.000 1.175 21 A CA 1.728 53.774 52.037 0.015 0.000 0.628 21 A CB -0.946 18.057 19.000 0.005 0.000 0.814 21 A HN 0.153 nan 8.150 nan 0.000 0.444 22 K N -0.631 119.813 120.400 0.074 0.000 2.076 22 K HA 0.004 4.324 4.320 0.000 0.000 0.204 22 K C 1.863 178.499 176.600 0.059 0.000 1.051 22 K CA 1.204 57.554 56.287 0.105 0.000 0.949 22 K CB -0.212 32.350 32.500 0.103 0.000 0.726 22 K HN 0.305 nan 8.250 nan 0.000 0.443 23 V N 1.824 121.753 119.914 0.025 0.000 2.427 23 V HA -0.243 3.877 4.120 0.000 0.000 0.248 23 V C 1.573 177.613 176.094 -0.090 0.000 1.051 23 V CA 1.799 64.090 62.300 -0.014 0.000 1.048 23 V CB -0.677 31.140 31.823 -0.010 0.000 0.666 23 V HN 0.358 nan 8.190 nan 0.000 0.456 24 N N 0.254 118.910 118.700 -0.072 0.000 2.223 24 N HA -0.118 4.622 4.740 0.000 0.000 0.185 24 N C 1.926 177.393 175.510 -0.072 0.000 1.016 24 N CA 1.121 54.108 53.050 -0.107 0.000 0.863 24 N CB -0.280 38.166 38.487 -0.069 0.000 0.983 24 N HN 0.490 nan 8.380 nan 0.000 0.429 25 A N 0.541 123.366 122.820 0.007 0.000 1.902 25 A HA -0.100 4.220 4.320 0.000 0.000 0.217 25 A C 2.330 179.951 177.584 0.062 0.000 1.181 25 A CA 1.161 53.243 52.037 0.075 0.000 0.623 25 A CB -0.697 18.402 19.000 0.166 0.000 0.818 25 A HN 0.103 nan 8.150 nan 0.000 0.443 26 V N -0.073 119.860 119.914 0.031 0.000 2.358 26 V HA -0.254 3.866 4.120 0.000 0.000 0.246 26 V C 2.606 178.691 176.094 -0.015 0.000 1.047 26 V CA 2.118 64.468 62.300 0.084 0.000 1.035 26 V CB -0.835 31.044 31.823 0.093 0.000 0.658 26 V HN 0.512 nan 8.190 nan 0.000 0.452 27 R N -0.070 120.191 120.500 -0.399 0.000 2.096 27 R HA -0.199 4.141 4.340 0.000 0.000 0.240 27 R C 2.707 178.860 176.300 -0.244 0.000 1.139 27 R CA 1.911 57.495 56.100 -0.860 0.000 0.952 27 R CB -0.663 29.157 30.300 -0.800 0.000 0.854 27 R HN 0.497 nan 8.270 nan 0.000 0.436 28 S N 0.058 115.702 115.700 -0.094 0.000 2.368 28 S HA -0.112 4.358 4.470 0.000 0.000 0.224 28 S C 2.035 176.722 174.600 0.146 0.000 1.029 28 S CA 1.150 59.373 58.200 0.038 0.000 0.988 28 S CB -0.123 63.100 63.200 0.038 0.000 0.838 28 S HN 0.439 nan 8.310 nan 0.000 0.462 29 A N 0.601 123.493 122.820 0.120 0.000 1.865 29 A HA 0.008 4.328 4.320 0.000 0.000 0.217 29 A C 1.915 179.429 177.584 -0.117 0.000 1.191 29 A CA 1.689 53.690 52.037 -0.060 0.000 0.623 29 A CB -1.192 17.721 19.000 -0.146 0.000 0.826 29 A HN 0.593 nan 8.150 nan 0.000 0.444 30 F N 0.868 120.747 119.950 -0.118 0.000 2.146 30 F HA -0.118 4.410 4.527 0.002 0.000 0.298 30 F C 2.800 178.590 175.800 -0.017 0.000 1.096 30 F CA 1.682 59.572 58.000 -0.182 0.000 1.275 30 F CB -0.355 38.339 39.000 -0.510 0.000 1.008 30 F HN 0.137 nan 8.300 nan 0.000 0.480 31 S N -0.993 114.857 115.700 0.250 0.000 2.423 31 S HA -0.145 4.325 4.470 0.000 0.000 0.231 31 S C 2.006 176.725 174.600 0.198 0.000 1.014 31 S CA 1.608 59.984 58.200 0.294 0.000 0.965 31 S CB -0.515 62.822 63.200 0.230 0.000 0.785 31 S HN 0.377 nan 8.310 nan 0.000 0.495 32 T N 1.631 116.251 114.554 0.111 0.000 2.809 32 T HA 0.046 4.396 4.350 0.000 0.000 0.260 32 T C 1.949 176.624 174.700 -0.041 0.000 1.039 32 T CA 0.928 63.062 62.100 0.057 0.000 1.141 32 T CB -0.237 68.695 68.868 0.106 0.000 0.869 32 T HN 0.202 nan 8.240 nan 0.000 0.437 33 V N 0.283 120.075 119.914 -0.203 0.000 2.591 33 V HA 0.100 4.220 4.120 0.000 0.000 0.249 33 V C 0.511 176.310 176.094 -0.491 0.000 1.053 33 V CA 1.108 63.115 62.300 -0.487 0.000 1.068 33 V CB -0.422 30.868 31.823 -0.889 0.000 0.689 33 V HN 0.386 nan 8.190 nan 0.000 0.462 34 F N 0.968 121.008 119.950 0.149 0.000 2.530 34 F HA 0.389 4.917 4.527 0.002 0.000 0.318 34 F C -1.470 174.564 175.800 0.389 0.000 1.356 34 F CA -2.524 55.675 58.000 0.332 0.000 1.135 34 F CB 0.467 39.845 39.000 0.630 0.000 1.315 34 F HN 0.104 nan 8.300 nan 0.000 0.549 35 P HA -0.056 nan 4.420 nan 0.000 0.233 35 P C 0.381 177.814 177.300 0.223 0.000 1.167 35 P CA 1.076 64.340 63.100 0.273 0.000 0.770 35 P CB 0.479 32.276 31.700 0.162 0.000 0.837 36 D N -1.001 119.523 120.400 0.207 0.000 2.349 36 D HA 0.061 4.701 4.640 0.000 0.000 0.214 36 D C 0.657 176.978 176.300 0.035 0.000 1.063 36 D CA 0.466 54.532 54.000 0.110 0.000 0.847 36 D CB 0.303 41.159 40.800 0.094 0.000 0.933 36 D HN 0.229 nan 8.370 nan 0.000 0.513 37 Q N 0.505 120.317 119.800 0.020 0.000 2.226 37 Q HA 0.357 4.698 4.340 0.000 0.000 0.256 37 Q C -0.061 175.600 176.000 -0.566 0.000 0.962 37 Q CA -0.267 55.324 55.803 -0.354 0.000 0.887 37 Q CB 1.811 30.160 28.738 -0.649 0.000 1.282 37 Q HN 0.120 nan 8.270 nan 0.000 0.449 38 E N 1.165 120.987 120.200 -0.631 0.000 2.174 38 E HA 0.322 4.672 4.350 0.000 0.000 0.282 38 E C -1.000 175.214 176.600 -0.643 0.000 0.992 38 E CA -0.169 55.968 56.400 -0.439 0.000 0.803 38 E CB 0.903 30.455 29.700 -0.246 0.000 1.090 38 E HN 0.347 nan 8.360 nan 0.000 0.396 39 W N 1.838 123.070 121.300 -0.114 0.000 2.739 39 W HA 0.268 4.927 4.660 -0.001 0.000 0.331 39 W C -0.165 176.101 176.519 -0.422 0.000 1.049 39 W CA -0.766 56.362 57.345 -0.362 0.000 1.234 39 W CB 1.506 30.661 29.460 -0.508 0.000 1.404 39 W HN 0.433 nan 8.180 nan 0.000 0.477 40 E N 2.836 122.888 120.200 -0.247 0.000 2.158 40 E HA 0.454 4.804 4.350 0.000 0.000 0.271 40 E C -1.617 174.734 176.600 -0.415 0.000 0.911 40 E CA -0.671 55.602 56.400 -0.212 0.000 0.767 40 E CB 0.935 30.566 29.700 -0.114 0.000 1.120 40 E HN 0.302 nan 8.360 nan 0.000 0.405 41 F N 4.804 124.738 119.950 -0.027 0.000 2.427 41 F HA 0.470 4.997 4.527 -0.001 0.000 0.346 41 F C -0.046 175.708 175.800 -0.076 0.000 1.120 41 F CA -0.671 57.279 58.000 -0.084 0.000 1.033 41 F CB 1.181 40.135 39.000 -0.076 0.000 1.126 41 F HN 0.343 nan 8.300 nan 0.000 0.462 42 I N 2.959 123.557 120.570 0.048 0.000 2.476 42 I HA 0.390 4.560 4.170 0.000 0.000 0.281 42 I C 0.223 176.337 176.117 -0.004 0.000 1.040 42 I CA -0.591 60.702 61.300 -0.012 0.000 1.094 42 I CB 1.636 39.579 38.000 -0.094 0.000 1.219 42 I HN 0.705 nan 8.210 nan 0.000 0.450 43 G N 5.630 114.440 108.800 0.018 0.000 2.372 43 G HA2 0.598 4.558 3.960 0.000 0.000 0.283 43 G HA3 0.598 4.558 3.960 0.000 0.000 0.283 43 G C -0.362 174.552 174.900 0.023 0.000 1.177 43 G CA -0.328 44.789 45.100 0.029 0.000 0.842 43 G HN 0.494 nan 8.290 nan 0.000 0.503 44 V N -0.635 119.309 119.914 0.051 0.000 3.040 44 V HA 0.847 4.967 4.120 0.000 0.000 0.312 44 V C -0.128 176.021 176.094 0.091 0.000 1.115 44 V CA -1.074 61.274 62.300 0.079 0.000 0.998 44 V CB 1.973 33.881 31.823 0.142 0.000 1.042 44 V HN 0.580 nan 8.190 nan 0.000 0.433 45 S N 1.926 117.681 115.700 0.092 0.000 2.438 45 S HA 0.787 5.257 4.470 0.000 0.000 0.316 45 S C -0.278 174.368 174.600 0.077 0.000 1.084 45 S CA -0.416 57.830 58.200 0.075 0.000 1.107 45 S CB 0.982 64.217 63.200 0.058 0.000 0.981 45 S HN 1.455 nan 8.310 nan 0.000 0.466 46 V N 1.601 121.558 119.914 0.070 0.000 2.962 46 V HA 0.785 4.905 4.120 0.000 0.000 0.313 46 V C -2.723 173.396 176.094 0.042 0.000 1.099 46 V CA -2.686 59.648 62.300 0.056 0.000 0.971 46 V CB 1.360 33.220 31.823 0.062 0.000 1.028 46 V HN 0.564 nan 8.190 nan 0.000 0.430 47 P HA 0.272 nan 4.420 nan 0.000 0.274 47 P C 0.590 177.905 177.300 0.025 0.000 1.231 47 P CA 0.035 63.149 63.100 0.025 0.000 0.790 47 P CB 1.574 33.284 31.700 0.016 0.000 0.951 48 S N 0.036 115.751 115.700 0.025 0.000 2.503 48 S HA -0.032 4.438 4.470 0.000 0.000 0.217 48 S C 0.622 175.231 174.600 0.015 0.000 0.999 48 S CA -0.036 58.178 58.200 0.024 0.000 0.914 48 S CB -0.664 62.554 63.200 0.031 0.000 0.782 48 S HN 0.533 nan 8.310 nan 0.000 0.520 49 E N -0.111 120.096 120.200 0.012 0.000 3.370 49 E HA -0.173 4.177 4.350 0.000 0.000 0.291 49 E C 0.423 177.028 176.600 0.009 0.000 0.916 49 E CA 1.078 57.483 56.400 0.007 0.000 0.981 49 E CB -2.970 26.731 29.700 0.001 0.000 1.498 49 E HN 0.851 nan 8.360 nan 0.000 0.452 50 V N -4.152 115.770 119.914 0.014 0.000 3.182 50 V HA 0.900 5.020 4.120 0.000 0.000 0.311 50 V C 0.520 176.627 176.094 0.021 0.000 1.221 50 V CA -0.710 61.600 62.300 0.017 0.000 1.060 50 V CB 1.759 33.595 31.823 0.021 0.000 1.164 50 V HN 0.237 nan 8.190 nan 0.000 0.466 51 A N 0.322 123.156 122.820 0.023 0.000 2.520 51 A HA 0.230 4.550 4.320 0.000 0.000 0.235 51 A C 0.919 178.517 177.584 0.025 0.000 1.065 51 A CA 0.497 52.547 52.037 0.022 0.000 0.764 51 A CB -0.465 18.548 19.000 0.023 0.000 1.002 51 A HN 0.971 nan 8.150 nan 0.000 0.502 52 D N -0.066 120.347 120.400 0.022 0.000 2.158 52 D HA -0.131 4.509 4.640 0.000 0.000 0.197 52 D C 0.944 177.258 176.300 0.023 0.000 0.995 52 D CA 1.853 55.867 54.000 0.023 0.000 0.846 52 D CB 0.128 40.940 40.800 0.020 0.000 0.941 52 D HN 0.725 nan 8.370 nan 0.000 0.456 53 Q N 0.627 120.439 119.800 0.019 0.000 2.571 53 Q HA 0.278 4.618 4.340 0.000 0.000 0.243 53 Q C -2.563 173.447 176.000 0.017 0.000 1.055 53 Q CA -1.821 53.990 55.803 0.014 0.000 0.815 53 Q CB 1.528 30.270 28.738 0.008 0.000 1.151 53 Q HN -0.106 nan 8.270 nan 0.000 0.519 57 D N 0.813 121.432 120.400 0.366 0.000 2.104 57 D HA -0.204 4.436 4.640 0.000 0.000 0.194 57 D C 1.544 177.994 176.300 0.251 0.000 0.994 57 D CA 2.111 56.335 54.000 0.373 0.000 0.830 57 D CB -0.061 40.821 40.800 0.138 0.000 0.959 57 D HN 0.693 nan 8.370 nan 0.000 0.452 58 E N 0.034 120.306 120.200 0.121 0.000 2.051 58 E HA -0.285 4.065 4.350 0.000 0.000 0.192 58 E C 2.074 178.675 176.600 0.001 0.000 0.991 58 E CA 1.234 57.642 56.400 0.013 0.000 0.799 58 E CB -0.197 29.509 29.700 0.010 0.000 0.748 58 E HN 0.472 nan 8.360 nan 0.000 0.449 59 E N -0.622 119.614 120.200 0.061 0.000 2.106 59 E HA -0.152 4.198 4.350 0.000 0.000 0.192 59 E C 1.862 178.503 176.600 0.068 0.000 0.984 59 E CA 1.649 58.079 56.400 0.050 0.000 0.806 59 E CB 0.053 29.792 29.700 0.064 0.000 0.750 59 E HN 0.243 nan 8.360 nan 0.000 0.458 60 T N 0.879 115.529 114.554 0.159 0.000 2.708 60 T HA -0.165 4.185 4.350 0.000 0.000 0.266 60 T C 1.813 176.596 174.700 0.138 0.000 1.037 60 T CA 1.473 63.717 62.100 0.239 0.000 1.146 60 T CB -0.168 69.020 68.868 0.533 0.000 0.865 60 T HN 0.141 nan 8.240 nan 0.000 0.435 61 K N 0.525 120.863 120.400 -0.105 0.000 2.097 61 K HA -0.149 4.171 4.320 0.000 0.000 0.205 61 K C 2.494 178.931 176.600 -0.272 0.000 1.050 61 K CA 1.221 57.168 56.287 -0.567 0.000 0.938 61 K CB -0.087 31.593 32.500 -1.367 0.000 0.718 61 K HN 0.111 nan 8.250 nan 0.000 0.442 62 Q N 0.202 119.900 119.800 -0.170 0.000 2.124 62 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 62 Q C 1.792 177.763 176.000 -0.047 0.000 0.977 62 Q CA 2.107 57.849 55.803 -0.102 0.000 0.850 62 Q CB -0.650 28.049 28.738 -0.065 0.000 0.901 62 Q HN 0.452 nan 8.270 nan 0.000 0.429 63 G N -0.275 108.518 108.800 -0.012 0.000 2.418 63 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 63 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 63 G C 1.455 176.371 174.900 0.027 0.000 1.158 63 G CA 0.940 46.051 45.100 0.019 0.000 0.771 63 G HN 0.517 nan 8.290 nan 0.000 0.545 64 A N 0.452 123.293 122.820 0.034 0.000 1.898 64 A HA 0.149 4.469 4.320 0.000 0.000 0.216 64 A C 2.441 180.043 177.584 0.031 0.000 1.181 64 A CA 1.187 53.258 52.037 0.057 0.000 0.620 64 A CB -0.374 18.691 19.000 0.108 0.000 0.819 64 A HN 0.345 nan 8.150 nan 0.000 0.442 65 L N -0.163 121.050 121.223 -0.017 0.000 2.017 65 L HA -0.213 4.127 4.340 0.000 0.000 0.208 65 L C 2.323 179.188 176.870 -0.008 0.000 1.073 65 L CA 1.310 56.137 54.840 -0.021 0.000 0.745 65 L CB -0.662 41.359 42.059 -0.064 0.000 0.894 65 L HN 0.336 nan 8.230 nan 0.000 0.432 66 N N 0.100 118.793 118.700 -0.011 0.000 2.120 66 N HA -0.151 4.589 4.740 0.000 0.000 0.188 66 N C 1.907 177.422 175.510 0.008 0.000 1.024 66 N CA 1.172 54.218 53.050 -0.006 0.000 0.852 66 N CB -0.258 38.226 38.487 -0.005 0.000 1.003 66 N HN 0.283 nan 8.380 nan 0.000 0.424 67 R N 0.351 120.867 120.500 0.027 0.000 2.081 67 R HA -0.013 4.327 4.340 0.000 0.000 0.235 67 R C 2.095 178.430 176.300 0.058 0.000 1.131 67 R CA 0.811 56.938 56.100 0.046 0.000 0.960 67 R CB -0.497 29.840 30.300 0.062 0.000 0.856 67 R HN 0.066 nan 8.270 nan 0.000 0.436 68 V N 0.986 120.936 119.914 0.060 0.000 2.295 68 V HA -0.272 3.848 4.120 0.000 0.000 0.246 68 V C 2.522 178.604 176.094 -0.021 0.000 1.049 68 V CA 1.851 64.192 62.300 0.070 0.000 1.024 68 V CB -0.559 31.319 31.823 0.092 0.000 0.648 68 V HN 0.325 nan 8.190 nan 0.000 0.447 69 R N 0.271 120.750 120.500 -0.035 0.000 2.083 69 R HA -0.192 4.148 4.340 0.000 0.000 0.237 69 R C 2.135 178.388 176.300 -0.078 0.000 1.137 69 R CA 2.319 58.373 56.100 -0.076 0.000 0.951 69 R CB -0.373 29.896 30.300 -0.051 0.000 0.851 69 R HN 0.668 nan 8.270 nan 0.000 0.434 70 N N -0.357 118.321 118.700 -0.037 0.000 2.188 70 N HA -0.139 4.601 4.740 0.000 0.000 0.184 70 N C 1.749 177.248 175.510 -0.020 0.000 1.018 70 N CA 0.899 53.932 53.050 -0.028 0.000 0.858 70 N CB -0.100 38.385 38.487 -0.005 0.000 0.989 70 N HN 0.278 nan 8.380 nan 0.000 0.426 71 A N 1.653 124.490 122.820 0.029 0.000 1.902 71 A HA -0.156 4.164 4.320 0.000 0.000 0.217 71 A C 2.029 179.652 177.584 0.065 0.000 1.181 71 A CA 1.310 53.424 52.037 0.127 0.000 0.623 71 A CB -0.294 18.864 19.000 0.264 0.000 0.818 71 A HN 0.166 nan 8.150 nan 0.000 0.443 72 K N -1.034 119.227 120.400 -0.231 0.000 2.057 72 K HA -0.211 4.109 4.320 0.000 0.000 0.207 72 K C 2.392 178.874 176.600 -0.197 0.000 1.049 72 K CA 1.657 57.633 56.287 -0.518 0.000 0.931 72 K CB -0.098 32.014 32.500 -0.647 0.000 0.714 72 K HN 0.534 nan 8.250 nan 0.000 0.440 73 Q N 1.260 120.977 119.800 -0.138 0.000 2.079 73 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 73 Q C 1.926 177.864 176.000 -0.104 0.000 0.974 73 Q CA 1.590 57.333 55.803 -0.099 0.000 0.840 73 Q CB -0.075 28.613 28.738 -0.083 0.000 0.898 73 Q HN 0.139 nan 8.270 nan 0.000 0.430 74 R N -1.360 119.051 120.500 -0.149 0.000 2.090 74 R HA -0.051 4.289 4.340 0.000 0.000 0.228 74 R C 0.171 176.214 176.300 -0.428 0.000 1.110 74 R CA 1.175 57.080 56.100 -0.325 0.000 0.973 74 R CB 0.084 30.121 30.300 -0.438 0.000 0.869 74 R HN 0.403 nan 8.270 nan 0.000 0.440 75 H N 0.518 119.635 119.070 0.079 0.000 2.439 75 H HA 0.305 4.861 4.556 0.000 0.000 0.230 75 H C -2.370 173.069 175.328 0.184 0.000 1.420 75 H CA -2.010 54.110 56.048 0.120 0.000 1.305 75 H CB 1.047 30.894 29.762 0.141 0.000 1.667 75 H HN 0.241 nan 8.280 nan 0.000 0.515 76 P HA 0.106 nan 4.420 nan 0.000 0.272 76 P C 1.074 178.487 177.300 0.188 0.000 1.230 76 P CA 0.703 63.901 63.100 0.163 0.000 0.788 76 P CB 1.388 33.122 31.700 0.057 0.000 0.949 77 G N -0.403 108.512 108.800 0.193 0.000 2.179 77 G HA2 -0.077 3.883 3.960 0.000 0.000 0.220 77 G HA3 -0.077 3.883 3.960 0.000 0.000 0.220 77 G C 0.345 175.280 174.900 0.058 0.000 0.990 77 G CA 0.089 45.250 45.100 0.103 0.000 0.646 77 G HN 0.859 nan 8.290 nan 0.000 0.517 78 A N 0.107 122.964 122.820 0.062 0.000 2.332 78 A HA 0.724 5.044 4.320 0.000 0.000 0.258 78 A C 1.126 178.596 177.584 -0.190 0.000 1.087 78 A CA 1.076 53.000 52.037 -0.189 0.000 0.802 78 A CB 0.547 19.206 19.000 -0.568 0.000 1.042 78 A HN 0.505 nan 8.150 nan 0.000 0.489 79 E N -0.617 119.441 120.200 -0.237 0.000 2.107 79 E HA -0.037 4.313 4.350 0.000 0.000 0.191 79 E C -0.795 175.462 176.600 -0.572 0.000 0.982 79 E CA 0.971 57.176 56.400 -0.324 0.000 0.809 79 E CB 0.008 29.564 29.700 -0.240 0.000 0.756 79 E HN 0.661 nan 8.360 nan 0.000 0.459 80 Y N -1.697 118.416 120.300 -0.313 0.000 2.553 80 Y HA 0.401 4.951 4.550 0.001 0.000 0.347 80 Y C -1.328 174.264 175.900 -0.513 0.000 1.019 80 Y CA -0.984 56.944 58.100 -0.286 0.000 1.032 80 Y CB 1.566 39.837 38.460 -0.316 0.000 1.284 80 Y HN -0.141 nan 8.280 nan 0.000 0.466 81 Y N 0.901 121.270 120.300 0.116 0.000 2.361 81 Y HA 0.674 5.224 4.550 -0.000 0.000 0.337 81 Y C -0.865 175.099 175.900 0.107 0.000 0.965 81 Y CA -1.219 56.930 58.100 0.081 0.000 1.091 81 Y CB 1.876 40.378 38.460 0.070 0.000 1.182 81 Y HN 0.240 nan 8.280 nan 0.000 0.450 82 V N 2.604 122.630 119.914 0.187 0.000 2.487 82 V HA 0.809 4.929 4.120 0.000 0.000 0.298 82 V C 0.115 176.298 176.094 0.148 0.000 1.028 82 V CA -0.846 61.555 62.300 0.167 0.000 0.860 82 V CB 1.740 33.649 31.823 0.143 0.000 0.991 82 V HN 0.926 nan 8.190 nan 0.000 0.427 83 G N 3.531 112.417 108.800 0.142 0.000 2.415 83 G HA2 0.722 4.682 3.960 0.000 0.000 0.327 83 G HA3 0.722 4.682 3.960 0.000 0.000 0.327 83 G C -1.375 173.584 174.900 0.099 0.000 1.182 83 G CA -0.559 44.611 45.100 0.117 0.000 0.924 83 G HN 0.702 nan 8.290 nan 0.000 0.470 84 L N 1.623 122.890 121.223 0.074 0.000 2.504 84 L HA 0.570 4.910 4.340 0.000 0.000 0.265 84 L C -1.312 175.578 176.870 0.035 0.000 0.975 84 L CA -0.708 54.146 54.840 0.023 0.000 0.864 84 L CB 2.036 44.080 42.059 -0.025 0.000 1.212 84 L HN 0.555 nan 8.230 nan 0.000 0.416 85 E N 3.788 124.027 120.200 0.065 0.000 2.218 85 E HA 0.661 5.011 4.350 0.000 0.000 0.263 85 E C -0.754 175.906 176.600 0.101 0.000 0.879 85 E CA -0.356 56.100 56.400 0.094 0.000 0.762 85 E CB 2.021 31.798 29.700 0.128 0.000 1.166 85 E HN 0.627 nan 8.360 nan 0.000 0.415 86 A N 2.991 125.855 122.820 0.074 0.000 2.371 86 A HA 0.744 5.064 4.320 0.000 0.000 0.257 86 A C 0.406 177.983 177.584 -0.012 0.000 1.089 86 A CA 0.438 52.503 52.037 0.046 0.000 0.794 86 A CB 0.705 19.755 19.000 0.084 0.000 1.029 86 A HN 0.655 nan 8.150 nan 0.000 0.488 87 G N -0.330 108.350 108.800 -0.201 0.000 2.708 87 G HA2 0.614 4.574 3.960 0.000 0.000 0.289 87 G HA3 0.614 4.574 3.960 0.000 0.000 0.289 87 G C -1.247 173.226 174.900 -0.712 0.000 1.416 87 G CA -0.630 44.296 45.100 -0.290 0.000 0.829 87 G HN 0.711 nan 8.290 nan 0.000 0.480 88 I N -0.250 120.070 120.570 -0.416 0.000 2.730 88 I HA 0.549 4.719 4.170 0.000 0.000 0.298 88 I C -0.776 175.322 176.117 -0.032 0.000 1.089 88 I CA -0.650 60.456 61.300 -0.323 0.000 1.041 88 I CB 2.790 40.714 38.000 -0.126 0.000 1.235 88 I HN 0.525 nan 8.210 nan 0.000 0.423 89 E N 5.226 125.512 120.200 0.144 0.000 2.274 89 E HA 0.332 4.682 4.350 0.000 0.000 0.269 89 E C -0.542 176.156 176.600 0.164 0.000 0.891 89 E CA -0.207 56.333 56.400 0.234 0.000 0.784 89 E CB 1.373 31.294 29.700 0.369 0.000 1.225 89 E HN 0.745 nan 8.360 nan 0.000 0.412 90 E N 1.678 121.940 120.200 0.104 0.000 3.289 90 E HA -0.345 4.005 4.350 0.000 0.000 0.386 90 E C 0.135 176.774 176.600 0.065 0.000 1.526 90 E CA 1.900 58.345 56.400 0.076 0.000 1.519 90 E CB -0.823 28.922 29.700 0.076 0.000 1.657 90 E HN 0.761 nan 8.360 nan 0.000 0.479 91 N N 1.895 120.635 118.700 0.067 0.000 2.327 91 N HA 0.071 4.811 4.740 0.000 0.000 0.231 91 N C -0.810 174.741 175.510 0.069 0.000 1.130 91 N CA 0.421 53.505 53.050 0.057 0.000 0.845 91 N CB 0.475 38.991 38.487 0.048 0.000 1.073 91 N HN 0.043 nan 8.380 nan 0.000 0.496 92 K N -0.510 119.947 120.400 0.095 0.000 2.375 92 K HA 0.487 4.807 4.320 0.000 0.000 0.249 92 K C -0.749 175.875 176.600 0.040 0.000 0.942 92 K CA -0.477 55.885 56.287 0.126 0.000 0.806 92 K CB 1.950 34.596 32.500 0.243 0.000 1.227 92 K HN 0.020 nan 8.250 nan 0.000 0.430 93 T N 1.360 115.905 114.554 -0.014 0.000 2.916 93 T HA 0.860 5.210 4.350 0.000 0.000 0.292 93 T C -1.451 173.168 174.700 -0.135 0.000 1.055 93 T CA -0.514 61.416 62.100 -0.283 0.000 1.009 93 T CB 0.448 69.213 68.868 -0.172 0.000 1.118 93 T HN 0.446 nan 8.240 nan 0.000 0.497 94 F N -0.270 119.705 119.950 0.041 0.000 2.978 94 F HA 0.828 5.355 4.527 -0.000 0.000 0.324 94 F C -1.388 174.413 175.800 0.001 0.000 1.157 94 F CA -1.535 56.464 58.000 -0.001 0.000 0.879 94 F CB 0.610 39.556 39.000 -0.090 0.000 1.364 94 F HN 0.753 nan 8.300 nan 0.000 0.465 95 A N -0.103 122.839 122.820 0.203 0.000 2.486 95 A HA 0.707 5.027 4.320 0.000 0.000 0.300 95 A C -1.959 175.592 177.584 -0.055 0.000 1.048 95 A CA -0.737 51.325 52.037 0.042 0.000 0.696 95 A CB 0.825 19.621 19.000 -0.341 0.000 1.278 95 A HN 0.786 nan 8.150 nan 0.000 0.405 99 V N 5.251 125.321 119.914 0.260 0.000 2.483 99 V HA 0.490 4.610 4.120 0.000 0.000 0.297 99 V C -0.145 176.199 176.094 0.417 0.000 1.027 99 V CA -0.545 61.938 62.300 0.305 0.000 0.855 99 V CB 2.365 34.359 31.823 0.284 0.000 0.995 99 V HN 0.669 nan 8.190 nan 0.000 0.424 100 E N 2.363 122.783 120.200 0.366 0.000 2.187 100 E HA 0.578 4.928 4.350 0.000 0.000 0.268 100 E C -0.299 176.498 176.600 0.329 0.000 0.896 100 E CA -0.387 56.245 56.400 0.386 0.000 0.766 100 E CB 2.363 32.215 29.700 0.252 0.000 1.142 100 E HN 0.806 nan 8.360 nan 0.000 0.408 101 S N 1.297 117.181 115.700 0.307 0.000 2.623 101 S HA 0.099 4.569 4.470 0.000 0.000 0.278 101 S C 0.969 175.647 174.600 0.130 0.000 1.148 101 S CA -0.281 57.952 58.200 0.055 0.000 1.028 101 S CB 0.648 63.883 63.200 0.060 0.000 1.145 101 S HN 0.655 nan 8.310 nan 0.000 0.523 102 D N -0.112 120.326 120.400 0.062 0.000 2.178 102 D HA -0.139 4.501 4.640 0.000 0.000 0.202 102 D C 1.432 177.772 176.300 0.067 0.000 0.974 102 D CA 1.166 55.200 54.000 0.057 0.000 0.841 102 D CB -0.315 40.503 40.800 0.031 0.000 0.953 102 D HN 0.537 nan 8.370 nan 0.000 0.478 103 Q N -0.880 118.979 119.800 0.097 0.000 2.350 103 Q HA 0.172 4.512 4.340 0.000 0.000 0.225 103 Q C 0.376 176.445 176.000 0.116 0.000 0.878 103 Q CA 0.231 56.089 55.803 0.093 0.000 0.935 103 Q CB 0.992 29.781 28.738 0.084 0.000 1.099 103 Q HN 0.331 nan 8.270 nan 0.000 0.527 104 Q N 0.164 120.080 119.800 0.194 0.000 2.456 104 Q HA 0.476 4.816 4.340 0.000 0.000 0.284 104 Q C -1.651 174.510 176.000 0.267 0.000 1.061 104 Q CA -0.584 55.318 55.803 0.166 0.000 0.799 104 Q CB 2.278 31.055 28.738 0.065 0.000 1.445 104 Q HN 0.009 nan 8.270 nan 0.000 0.411 105 R N 1.087 121.673 120.500 0.143 0.000 2.575 105 R HA 0.822 5.162 4.340 0.000 0.000 0.293 105 R C -0.971 175.383 176.300 0.090 0.000 0.983 105 R CA -0.485 55.740 56.100 0.209 0.000 0.887 105 R CB 1.427 31.805 30.300 0.130 0.000 1.184 105 R HN 0.783 nan 8.270 nan 0.000 0.445 106 G N 2.393 111.321 108.800 0.213 0.000 2.432 106 G HA2 0.537 4.498 3.960 0.000 0.000 0.331 106 G HA3 0.537 4.498 3.960 0.000 0.000 0.331 106 G C -1.235 173.761 174.900 0.161 0.000 1.170 106 G CA -0.466 44.686 45.100 0.086 0.000 0.943 106 G HN 0.626 nan 8.290 nan 0.000 0.483 107 E N -0.385 119.891 120.200 0.128 0.000 2.366 107 E HA 0.575 4.925 4.350 0.000 0.000 0.278 107 E C -1.447 175.277 176.600 0.207 0.000 0.923 107 E CA -0.898 55.641 56.400 0.232 0.000 0.761 107 E CB 2.429 32.306 29.700 0.296 0.000 1.231 107 E HN 0.444 nan 8.360 nan 0.000 0.443 108 S N 1.295 117.115 115.700 0.200 0.000 2.535 108 S HA 0.395 4.865 4.470 0.000 0.000 0.272 108 S C -1.538 172.854 174.600 -0.348 0.000 1.149 108 S CA -0.766 57.409 58.200 -0.042 0.000 0.888 108 S CB 1.456 64.610 63.200 -0.076 0.000 1.110 108 S HN 0.506 nan 8.310 nan 0.000 0.463 109 R N 2.308 122.294 120.500 -0.857 0.000 2.312 109 R HA 0.520 4.860 4.340 0.000 0.000 0.311 109 R C 0.337 176.326 176.300 -0.518 0.000 1.004 109 R CA -0.323 55.103 56.100 -1.123 0.000 0.902 109 R CB 1.030 30.278 30.300 -1.754 0.000 1.073 109 R HN 0.835 nan 8.270 nan 0.000 0.457 110 S N 2.820 118.327 115.700 -0.322 0.000 2.589 110 S HA 0.244 4.714 4.470 0.000 0.000 0.265 110 S C 0.327 174.880 174.600 -0.077 0.000 1.342 110 S CA -0.630 57.497 58.200 -0.123 0.000 1.005 110 S CB 1.141 64.351 63.200 0.017 0.000 0.909 110 S HN 0.721 nan 8.310 nan 0.000 0.555 111 A N 0.713 123.519 122.820 -0.022 0.000 2.540 111 A HA 0.382 4.702 4.320 0.000 0.000 0.239 111 A C 0.883 178.499 177.584 0.053 0.000 1.061 111 A CA -0.250 51.783 52.037 -0.005 0.000 0.758 111 A CB -1.258 17.744 19.000 0.005 0.000 0.991 111 A HN 1.502 nan 8.150 nan 0.000 0.502 112 C N 2.868 122.204 119.300 0.059 0.000 2.405 112 C HA 0.792 5.252 4.460 0.000 0.000 0.365 112 C C 0.193 175.239 174.990 0.092 0.000 1.233 112 C CA -1.027 58.075 59.018 0.140 0.000 2.230 112 C CB -0.217 27.648 27.740 0.209 0.000 2.443 112 C HN 1.008 nan 8.230 nan 0.000 0.556 116 P HA 0.180 nan 4.420 nan 0.000 0.269 116 P C -2.206 175.109 177.300 0.024 0.000 1.209 116 P CA -1.065 62.072 63.100 0.063 0.000 0.776 116 P CB 0.101 31.834 31.700 0.055 0.000 0.876 117 P HA -0.135 nan 4.420 nan 0.000 0.218 117 P C 1.412 178.704 177.300 -0.013 0.000 1.148 117 P CA 0.605 63.706 63.100 0.003 0.000 0.822 117 P CB -0.053 31.648 31.700 0.001 0.000 0.784 118 L N -0.575 120.628 121.223 -0.034 0.000 2.083 118 L HA -0.113 4.227 4.340 0.000 0.000 0.209 118 L C 2.136 178.977 176.870 -0.049 0.000 1.083 118 L CA 1.698 56.506 54.840 -0.053 0.000 0.752 118 L CB -1.127 40.877 42.059 -0.093 0.000 0.899 118 L HN -0.198 nan 8.230 nan 0.000 0.433 119 V N -0.537 119.351 119.914 -0.044 0.000 2.287 119 V HA -0.282 3.838 4.120 0.000 0.000 0.248 119 V C 2.492 178.585 176.094 -0.002 0.000 1.053 119 V CA 1.764 64.054 62.300 -0.017 0.000 1.027 119 V CB -0.746 31.093 31.823 0.027 0.000 0.646 119 V HN 0.485 nan 8.190 nan 0.000 0.447 120 L N 0.351 121.577 121.223 0.005 0.000 2.083 120 L HA -0.178 4.162 4.340 0.000 0.000 0.209 120 L C 2.418 179.290 176.870 0.003 0.000 1.083 120 L CA 2.283 57.128 54.840 0.009 0.000 0.752 120 L CB -0.792 41.276 42.059 0.015 0.000 0.899 120 L HN 0.503 nan 8.230 nan 0.000 0.433 121 E N -1.059 119.138 120.200 -0.005 0.000 2.077 121 E HA -0.238 4.112 4.350 0.000 0.000 0.193 121 E C 2.164 178.759 176.600 -0.008 0.000 0.989 121 E CA 0.924 57.319 56.400 -0.007 0.000 0.800 121 E CB 0.026 29.718 29.700 -0.014 0.000 0.746 121 E HN 0.353 nan 8.360 nan 0.000 0.452 122 R N 0.328 120.821 120.500 -0.012 0.000 2.075 122 R HA -0.079 4.261 4.340 0.000 0.000 0.232 122 R C 2.576 178.874 176.300 -0.003 0.000 1.126 122 R CA 0.780 56.874 56.100 -0.011 0.000 0.963 122 R CB -0.830 29.459 30.300 -0.018 0.000 0.858 122 R HN 0.344 nan 8.270 nan 0.000 0.435 123 L N 0.387 121.610 121.223 0.000 0.000 2.079 123 L HA -0.161 4.179 4.340 0.000 0.000 0.210 123 L C 2.504 179.377 176.870 0.006 0.000 1.081 123 L CA 1.381 56.224 54.840 0.004 0.000 0.752 123 L CB -0.371 41.692 42.059 0.007 0.000 0.896 123 L HN 0.136 nan 8.230 nan 0.000 0.433 124 R N -0.194 120.309 120.500 0.005 0.000 2.237 124 R HA -0.124 4.216 4.340 0.000 0.000 0.219 124 R C 1.513 177.815 176.300 0.004 0.000 1.080 124 R CA 0.733 56.837 56.100 0.006 0.000 0.995 124 R CB -0.091 30.212 30.300 0.006 0.000 0.875 124 R HN 0.519 nan 8.270 nan 0.000 0.462 125 Q N -0.256 119.546 119.800 0.002 0.000 2.247 125 Q HA 0.254 4.594 4.340 0.000 0.000 0.205 125 Q C 0.143 176.144 176.000 0.002 0.000 0.896 125 Q CA 0.280 56.083 55.803 0.001 0.000 0.950 125 Q CB 1.080 29.816 28.738 -0.002 0.000 1.054 125 Q HN 0.310 nan 8.270 nan 0.000 0.482 126 A N 0.698 123.520 122.820 0.004 0.000 2.872 126 A HA -0.180 4.140 4.320 0.000 0.000 0.273 126 A C -0.188 177.399 177.584 0.005 0.000 1.442 126 A CA 0.763 52.803 52.037 0.005 0.000 0.801 126 A CB -1.143 17.860 19.000 0.006 0.000 1.031 126 A HN 0.133 nan 8.150 nan 0.000 0.582 127 K N 0.794 121.196 120.400 0.003 0.000 2.087 127 K HA 0.457 4.777 4.320 0.000 0.000 0.255 127 K C 0.427 177.030 176.600 0.005 0.000 0.988 127 K CA -0.557 55.731 56.287 0.003 0.000 0.915 127 K CB 0.687 33.187 32.500 0.000 0.000 1.043 127 K HN 0.545 nan 8.250 nan 0.000 0.457 128 E N 2.073 122.277 120.200 0.007 0.000 2.313 128 E HA -0.012 4.338 4.350 0.000 0.000 0.276 128 E C 0.859 177.465 176.600 0.010 0.000 1.031 128 E CA -0.252 56.153 56.400 0.008 0.000 0.857 128 E CB 1.055 30.761 29.700 0.010 0.000 1.040 128 E HN 0.422 nan 8.360 nan 0.000 0.408 129 L N 5.668 126.896 121.223 0.009 0.000 2.013 129 L HA -0.142 4.198 4.340 0.000 0.000 0.212 129 L C 1.927 178.813 176.870 0.026 0.000 1.073 129 L CA 2.861 57.709 54.840 0.014 0.000 0.753 129 L CB -0.847 41.214 42.059 0.004 0.000 0.890 129 L HN 0.767 nan 8.230 nan 0.000 0.432 130 G N -1.529 107.284 108.800 0.022 0.000 2.422 130 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 130 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 130 G C 1.270 176.189 174.900 0.032 0.000 1.146 130 G CA 0.803 45.920 45.100 0.027 0.000 0.769 130 G HN 0.435 nan 8.290 nan 0.000 0.547 131 D N 0.296 120.710 120.400 0.023 0.000 2.097 131 D HA -0.037 4.603 4.640 0.000 0.000 0.195 131 D C 1.927 178.239 176.300 0.020 0.000 0.989 131 D CA 0.288 54.299 54.000 0.019 0.000 0.827 131 D CB -0.465 40.342 40.800 0.011 0.000 0.966 131 D HN 0.147 nan 8.370 nan 0.000 0.456 135 E N 1.024 121.224 120.200 0.000 0.000 2.058 135 E HA -0.113 4.237 4.350 0.000 0.000 0.194 135 E C 1.988 178.528 176.600 -0.100 0.000 0.997 135 E CA 1.471 57.847 56.400 -0.039 0.000 0.801 135 E CB 0.293 29.967 29.700 -0.044 0.000 0.746 135 E HN 0.046 nan 8.360 nan 0.000 0.450 136 V N 0.038 119.841 119.914 -0.184 0.000 2.407 136 V HA -0.163 3.957 4.120 0.000 0.000 0.245 136 V C 1.630 177.382 176.094 -0.570 0.000 1.041 136 V CA 1.527 63.571 62.300 -0.427 0.000 1.040 136 V CB -0.273 31.181 31.823 -0.614 0.000 0.671 136 V HN 0.181 nan 8.190 nan 0.000 0.455 137 F N 0.225 120.166 119.950 -0.015 0.000 2.656 137 F HA 0.561 5.088 4.527 0.001 0.000 0.291 137 F C 1.319 177.110 175.800 -0.015 0.000 1.122 137 F CA 0.488 58.478 58.000 -0.017 0.000 1.427 137 F CB -0.225 38.762 39.000 -0.022 0.000 1.125 137 F HN 0.234 nan 8.300 nan 0.000 0.583 138 G N 0.347 109.218 108.800 0.118 0.000 3.039 138 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 138 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 138 G C 0.452 175.399 174.900 0.077 0.000 1.066 138 G CA -0.300 44.844 45.100 0.072 0.000 0.774 138 G HN 0.084 nan 8.290 nan 0.000 0.591 139 T N 1.496 116.079 114.554 0.048 0.000 2.665 139 T HA -0.127 4.223 4.350 0.000 0.000 0.268 139 T C 2.142 176.859 174.700 0.029 0.000 1.035 139 T CA 2.027 64.148 62.100 0.036 0.000 1.151 139 T CB -0.132 68.750 68.868 0.023 0.000 0.862 139 T HN 0.611 nan 8.240 nan 0.000 0.438 140 E N 1.146 121.361 120.200 0.025 0.000 2.072 140 E HA -0.033 4.317 4.350 0.000 0.000 0.191 140 E C 2.175 178.788 176.600 0.021 0.000 0.985 140 E CA 0.872 57.283 56.400 0.019 0.000 0.801 140 E CB -0.623 29.087 29.700 0.015 0.000 0.750 140 E HN 0.527 nan 8.360 nan 0.000 0.452 141 N N 0.711 119.431 118.700 0.033 0.000 2.036 141 N HA -0.142 4.598 4.740 0.000 0.000 0.195 141 N C 1.863 177.383 175.510 0.017 0.000 1.037 141 N CA 1.217 54.288 53.050 0.034 0.000 0.855 141 N CB -0.091 38.431 38.487 0.059 0.000 1.033 141 N HN 0.065 nan 8.380 nan 0.000 0.423 142 I N 1.337 121.922 120.570 0.025 0.000 2.163 142 I HA -0.277 3.893 4.170 0.000 0.000 0.243 142 I C 1.988 178.096 176.117 -0.015 0.000 1.085 142 I CA 1.525 62.820 61.300 -0.009 0.000 1.347 142 I CB -0.840 37.169 38.000 0.016 0.000 1.044 142 I HN 0.232 nan 8.210 nan 0.000 0.408 143 K N 0.476 120.876 120.400 -0.001 0.000 2.026 143 K HA -0.240 4.080 4.320 0.000 0.000 0.208 143 K C 2.090 178.688 176.600 -0.003 0.000 1.048 143 K CA 1.808 58.093 56.287 -0.005 0.000 0.929 143 K CB -0.198 32.302 32.500 -0.000 0.000 0.713 143 K HN 0.471 nan 8.250 nan 0.000 0.439 144 Q N 0.778 120.581 119.800 0.005 0.000 2.230 144 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 144 Q C 1.187 177.208 176.000 0.035 0.000 0.963 144 Q CA 1.301 57.111 55.803 0.011 0.000 0.866 144 Q CB 0.227 28.974 28.738 0.014 0.000 0.931 144 Q HN -0.035 nan 8.270 nan 0.000 0.452 145 K N -0.076 120.350 120.400 0.044 0.000 2.404 145 K HA 0.141 4.461 4.320 0.000 0.000 0.194 145 K C 0.561 177.208 176.600 0.078 0.000 1.023 145 K CA 0.616 56.973 56.287 0.116 0.000 1.094 145 K CB 0.685 33.181 32.500 -0.006 0.000 0.841 145 K HN 0.493 nan 8.250 nan 0.000 0.523 146 G N 1.271 110.079 108.800 0.014 0.000 2.147 146 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 146 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 146 G C 0.365 175.235 174.900 -0.051 0.000 1.005 146 G CA 0.366 45.456 45.100 -0.017 0.000 0.713 146 G HN 0.684 nan 8.290 nan 0.000 0.515 147 G N -2.584 106.177 108.800 -0.066 0.000 2.459 147 G HA2 0.482 4.442 3.960 0.000 0.000 0.685 147 G HA3 0.482 4.442 3.960 0.000 0.000 0.685 147 G C 0.875 175.680 174.900 -0.158 0.000 1.303 147 G CA 0.736 45.776 45.100 -0.101 0.000 0.907 147 G HN 1.824 nan 8.290 nan 0.000 0.632 148 A N -0.166 122.538 122.820 -0.194 0.000 1.917 148 A HA 0.006 4.326 4.320 0.000 0.000 0.219 148 A C 2.539 179.945 177.584 -0.297 0.000 1.182 148 A CA 2.434 54.275 52.037 -0.328 0.000 0.633 148 A CB -0.457 18.366 19.000 -0.294 0.000 0.819 148 A HN 1.074 nan 8.150 nan 0.000 0.448 149 I N -0.538 119.913 120.570 -0.199 0.000 2.202 149 I HA -0.187 3.983 4.170 0.000 0.000 0.242 149 I C 2.741 178.762 176.117 -0.159 0.000 1.091 149 I CA 1.094 62.299 61.300 -0.159 0.000 1.368 149 I CB -0.640 37.289 38.000 -0.118 0.000 1.058 149 I HN 0.401 nan 8.210 nan 0.000 0.410 150 G N 0.988 109.702 108.800 -0.144 0.000 2.476 150 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 150 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 150 G C 1.740 176.466 174.900 -0.291 0.000 1.164 150 G CA 0.948 45.967 45.100 -0.135 0.000 0.768 150 G HN 0.353 nan 8.290 nan 0.000 0.560 151 L N -0.037 121.021 121.223 -0.276 0.000 1.970 151 L HA -0.032 4.308 4.340 0.000 0.000 0.212 151 L C 2.838 179.530 176.870 -0.298 0.000 1.071 151 L CA 1.361 56.014 54.840 -0.313 0.000 0.751 151 L CB -0.217 41.655 42.059 -0.312 0.000 0.889 151 L HN 0.221 nan 8.230 nan 0.000 0.432 152 L N -0.646 120.403 121.223 -0.290 0.000 2.201 152 L HA -0.130 4.210 4.340 0.000 0.000 0.212 152 L C 2.026 178.819 176.870 -0.128 0.000 1.105 152 L CA 1.510 56.228 54.840 -0.204 0.000 0.775 152 L CB -0.682 41.251 42.059 -0.209 0.000 0.913 152 L HN 0.516 nan 8.230 nan 0.000 0.440 153 T N -4.143 110.329 114.554 -0.136 0.000 3.176 153 T HA 0.189 4.539 4.350 0.000 0.000 0.263 153 T C 0.767 175.407 174.700 -0.100 0.000 1.021 153 T CA -0.556 61.512 62.100 -0.054 0.000 0.905 153 T CB 0.009 68.876 68.868 -0.002 0.000 1.057 153 T HN 0.219 nan 8.240 nan 0.000 0.558 154 R N 1.786 122.134 120.500 -0.254 0.000 3.333 154 R HA -0.210 4.130 4.340 0.000 0.000 0.256 154 R C -0.254 175.751 176.300 -0.492 0.000 1.010 154 R CA 0.734 56.593 56.100 -0.402 0.000 0.680 154 R CB -2.529 27.636 30.300 -0.224 0.000 1.102 154 R HN 0.675 nan 8.270 nan 0.000 0.440 155 H N -3.565 115.375 119.070 -0.217 0.000 3.631 155 H HA -0.212 4.343 4.556 -0.001 0.000 0.202 155 H C 1.248 176.462 175.328 -0.191 0.000 1.029 155 H CA 1.609 57.538 56.048 -0.199 0.000 1.208 155 H CB -1.160 28.485 29.762 -0.196 0.000 1.124 155 H HN 0.579 nan 8.280 nan 0.000 0.329 156 H N 0.231 119.316 119.070 0.026 0.000 2.423 156 H HA 0.167 4.723 4.556 0.001 0.000 0.297 156 H C 1.463 176.788 175.328 -0.004 0.000 1.075 156 H CA 1.244 57.297 56.048 0.009 0.000 1.342 156 H CB 0.516 30.273 29.762 -0.009 0.000 1.395 156 H HN 0.265 nan 8.280 nan 0.000 0.530 157 L N -0.838 120.434 121.223 0.081 0.000 2.327 157 L HA 0.433 4.773 4.340 0.000 0.000 0.258 157 L C 0.006 176.868 176.870 -0.013 0.000 1.024 157 L CA -0.557 54.299 54.840 0.027 0.000 0.825 157 L CB 2.649 44.717 42.059 0.015 0.000 1.386 157 L HN -0.190 nan 8.230 nan 0.000 0.417 158 T N -0.951 113.582 114.554 -0.035 0.000 2.896 158 T HA 0.274 4.624 4.350 0.000 0.000 0.297 158 T C 0.554 175.182 174.700 -0.120 0.000 1.108 158 T CA -0.532 61.525 62.100 -0.071 0.000 1.004 158 T CB 2.479 71.311 68.868 -0.060 0.000 1.159 158 T HN 0.649 nan 8.240 nan 0.000 0.499 159 R N 1.263 121.647 120.500 -0.194 0.000 2.113 159 R HA -0.150 4.190 4.340 0.000 0.000 0.244 159 R C 2.364 178.420 176.300 -0.407 0.000 1.142 159 R CA 2.781 58.661 56.100 -0.365 0.000 0.953 159 R CB -0.592 29.417 30.300 -0.485 0.000 0.860 159 R HN 0.691 nan 8.270 nan 0.000 0.438 160 S N -0.406 115.133 115.700 -0.267 0.000 2.370 160 S HA -0.180 4.290 4.470 0.000 0.000 0.226 160 S C 2.088 176.677 174.600 -0.018 0.000 1.033 160 S CA 1.852 59.971 58.200 -0.135 0.000 1.011 160 S CB -0.963 62.176 63.200 -0.100 0.000 0.852 160 S HN 0.651 nan 8.310 nan 0.000 0.457 161 T N -0.478 114.056 114.554 -0.033 0.000 2.951 161 T HA 0.115 4.465 4.350 0.000 0.000 0.268 161 T C 1.757 176.506 174.700 0.082 0.000 1.073 161 T CA 0.904 63.014 62.100 0.017 0.000 1.134 161 T CB -0.746 68.114 68.868 -0.014 0.000 0.884 161 T HN 0.249 nan 8.240 nan 0.000 0.479 162 V N 0.274 120.223 119.914 0.058 0.000 2.323 162 V HA -0.078 4.042 4.120 0.000 0.000 0.244 162 V C 2.482 178.715 176.094 0.232 0.000 1.041 162 V CA 1.265 63.631 62.300 0.109 0.000 1.025 162 V CB -0.861 31.009 31.823 0.077 0.000 0.656 162 V HN 0.380 nan 8.190 nan 0.000 0.451 163 Y N 0.263 120.581 120.300 0.029 0.000 2.224 163 Y HA -0.208 4.342 4.550 -0.001 0.000 0.289 163 Y C 2.616 178.541 175.900 0.042 0.000 1.146 163 Y CA 1.474 59.592 58.100 0.028 0.000 1.182 163 Y CB -1.234 37.245 38.460 0.032 0.000 0.983 163 Y HN 0.451 nan 8.280 nan 0.000 0.524 164 H N 0.112 119.257 119.070 0.125 0.000 2.319 164 H HA -0.163 4.392 4.556 -0.001 0.000 0.299 164 H C 2.048 177.376 175.328 0.000 0.000 1.092 164 H CA 2.385 58.456 56.048 0.037 0.000 1.302 164 H CB 0.037 29.805 29.762 0.010 0.000 1.373 164 H HN 0.338 nan 8.280 nan 0.000 0.497 165 Q N -0.621 119.204 119.800 0.043 0.000 2.119 165 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 165 Q C 2.550 178.498 176.000 -0.087 0.000 0.972 165 Q CA 1.008 56.781 55.803 -0.049 0.000 0.847 165 Q CB -0.086 28.656 28.738 0.006 0.000 0.903 165 Q HN 0.609 nan 8.270 nan 0.000 0.433 166 A N 0.964 123.754 122.820 -0.051 0.000 1.930 166 A HA -0.126 4.194 4.320 0.000 0.000 0.217 166 A C 2.099 179.624 177.584 -0.098 0.000 1.175 166 A CA 0.880 52.866 52.037 -0.085 0.000 0.627 166 A CB -0.594 18.346 19.000 -0.100 0.000 0.815 166 A HN 0.251 nan 8.150 nan 0.000 0.443 167 L N -0.472 120.690 121.223 -0.102 0.000 2.046 167 L HA -0.199 4.141 4.340 0.000 0.000 0.208 167 L C 2.488 179.237 176.870 -0.201 0.000 1.077 167 L CA 1.362 56.128 54.840 -0.122 0.000 0.747 167 L CB -0.489 41.509 42.059 -0.102 0.000 0.896 167 L HN 0.390 nan 8.230 nan 0.000 0.432 168 I N -0.379 120.026 120.570 -0.275 0.000 2.163 168 I HA -0.335 3.835 4.170 0.000 0.000 0.243 168 I C 2.406 178.404 176.117 -0.199 0.000 1.085 168 I CA 1.430 62.551 61.300 -0.298 0.000 1.347 168 I CB -0.297 37.506 38.000 -0.327 0.000 1.044 168 I HN 0.228 nan 8.210 nan 0.000 0.408 169 L N 0.562 121.696 121.223 -0.148 0.000 2.083 169 L HA -0.196 4.144 4.340 0.000 0.000 0.209 169 L C 2.752 179.570 176.870 -0.088 0.000 1.083 169 L CA 1.257 56.032 54.840 -0.109 0.000 0.752 169 L CB -0.721 41.285 42.059 -0.089 0.000 0.899 169 L HN 0.246 nan 8.230 nan 0.000 0.433 170 A N -0.374 122.410 122.820 -0.061 0.000 2.067 170 A HA -0.055 4.265 4.320 0.000 0.000 0.219 170 A C 2.132 179.751 177.584 0.059 0.000 1.158 170 A CA 1.000 53.044 52.037 0.012 0.000 0.661 170 A CB -0.441 18.591 19.000 0.054 0.000 0.801 170 A HN 0.403 nan 8.150 nan 0.000 0.452 171 L N -0.569 120.649 121.223 -0.008 0.000 2.591 171 L HA 0.088 4.428 4.340 0.000 0.000 0.228 171 L C 1.907 178.808 176.870 0.052 0.000 1.133 171 L CA -0.032 54.872 54.840 0.107 0.000 0.880 171 L CB -0.253 41.697 42.059 -0.182 0.000 1.033 171 L HN 0.371 nan 8.230 nan 0.000 0.450 172 I N 1.070 121.563 120.570 -0.128 0.000 2.145 172 I HA -0.254 3.916 4.170 0.000 0.000 0.244 172 I C -0.350 175.511 176.117 -0.426 0.000 1.075 172 I CA 1.701 62.856 61.300 -0.242 0.000 1.332 172 I CB -1.214 36.625 38.000 -0.268 0.000 1.033 172 I HN 0.242 nan 8.210 nan 0.000 0.410 173 P HA -0.148 nan 4.420 nan 0.000 0.221 173 P C 1.269 178.278 177.300 -0.485 0.000 1.145 173 P CA 1.617 64.201 63.100 -0.859 0.000 0.795 173 P CB -0.129 30.995 31.700 -0.961 0.000 0.775 174 F N -1.619 118.370 119.950 0.066 0.000 2.446 174 F HA 0.152 4.679 4.527 -0.001 0.000 0.292 174 F C 2.264 178.242 175.800 0.296 0.000 1.096 174 F CA 0.319 58.459 58.000 0.233 0.000 1.438 174 F CB -1.116 38.091 39.000 0.346 0.000 1.107 174 F HN -0.228 nan 8.300 nan 0.000 0.546 175 I N 0.116 120.893 120.570 0.344 0.000 2.315 175 I HA -0.215 3.955 4.170 0.000 0.000 0.248 175 I C 0.322 176.562 176.117 0.205 0.000 1.117 175 I CA 1.282 62.719 61.300 0.229 0.000 1.404 175 I CB -0.302 37.714 38.000 0.027 0.000 1.071 175 I HN 0.103 nan 8.210 nan 0.000 0.419 176 N N 1.038 119.851 118.700 0.189 0.000 2.813 176 N HA 0.182 4.922 4.740 0.000 0.000 0.282 176 N C -2.078 173.596 175.510 0.273 0.000 1.748 176 N CA -0.930 52.283 53.050 0.272 0.000 0.860 176 N CB 0.869 39.630 38.487 0.457 0.000 1.204 176 N HN 0.057 nan 8.380 nan 0.000 0.490 177 P HA -0.114 nan 4.420 nan 0.000 0.220 177 P C 0.810 178.167 177.300 0.095 0.000 1.148 177 P CA 1.299 64.487 63.100 0.148 0.000 0.803 177 P CB 0.439 32.216 31.700 0.129 0.000 0.782 178 E N -1.397 118.808 120.200 0.008 0.000 2.204 178 E HA -0.178 4.172 4.350 0.000 0.000 0.194 178 E C 1.706 178.173 176.600 -0.222 0.000 0.989 178 E CA 1.097 57.410 56.400 -0.144 0.000 0.824 178 E CB -1.047 28.479 29.700 -0.289 0.000 0.756 178 E HN 0.480 nan 8.360 nan 0.000 0.477 179 H N -1.353 117.729 119.070 0.019 0.000 2.563 179 H HA 0.129 4.685 4.556 -0.000 0.000 0.264 179 H C -0.113 174.950 175.328 -0.442 0.000 0.957 179 H CA 0.528 56.457 56.048 -0.197 0.000 1.173 179 H CB 0.352 29.970 29.762 -0.240 0.000 1.420 179 H HN 0.204 nan 8.280 nan 0.000 0.551 180 Y N 1.803 122.138 120.300 0.059 0.000 2.662 180 Y HA 0.267 4.816 4.550 -0.001 0.000 0.358 180 Y C -2.276 173.614 175.900 -0.017 0.000 1.041 180 Y CA -2.641 55.462 58.100 0.005 0.000 1.184 180 Y CB 1.035 39.469 38.460 -0.043 0.000 1.114 180 Y HN 0.034 nan 8.280 nan 0.000 0.650 181 P HA 0.269 nan 4.420 nan 0.000 0.274 181 P C 0.063 177.394 177.300 0.053 0.000 1.237 181 P CA 0.205 63.334 63.100 0.047 0.000 0.793 181 P CB 1.455 33.163 31.700 0.015 0.000 0.977 182 S N 0.000 115.728 115.700 0.047 0.000 2.498 182 S HA 0.000 4.470 4.470 0.000 0.000 0.327 182 S CA 0.000 58.228 58.200 0.047 0.000 1.107 182 S CB 0.000 63.234 63.200 0.057 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517