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 1e50_1_H DATA FIRST_RESID 2 DATA SEQUENCE PRVVPDQRSK FENEEFFRKL SRECEIKYTG FRDRPHEERQ ARFQNACRDG DATA SEQUENCE RSEIAFVATG TNLSLQFFPA SWXXXXRQTP SREYVDLERE AGKVYLKAPM DATA SEQUENCE ILNGVCVIWK GWIDLQRLDG MGCLEFDEER AQQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.001 0.000 1.155 2 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 2 P CB 0.000 31.686 31.700 -0.023 0.000 0.726 3 R N 0.880 121.386 120.500 0.009 0.000 2.522 3 R HA 0.689 5.028 4.340 -0.002 0.000 0.283 3 R C -1.458 174.863 176.300 0.035 0.000 1.074 3 R CA -0.521 55.590 56.100 0.020 0.000 0.925 3 R CB 1.629 31.939 30.300 0.017 0.000 1.205 3 R HN 0.172 nan 8.270 nan 0.000 0.436 4 V N 1.754 121.692 119.914 0.040 0.000 3.040 4 V HA 0.773 4.892 4.120 -0.002 0.000 0.312 4 V C 0.036 176.163 176.094 0.056 0.000 1.115 4 V CA -0.924 61.411 62.300 0.058 0.000 0.998 4 V CB 1.732 33.591 31.823 0.060 0.000 1.042 4 V HN 0.552 nan 8.190 nan 0.000 0.433 5 V N -0.539 119.416 119.914 0.069 0.000 3.051 5 V HA 0.430 4.549 4.120 -0.002 0.000 0.306 5 V C -0.747 175.377 176.094 0.050 0.000 1.083 5 V CA -0.431 61.904 62.300 0.058 0.000 1.104 5 V CB 0.299 32.163 31.823 0.069 0.000 1.027 5 V HN 0.858 nan 8.190 nan 0.000 0.483 6 P HA -0.088 nan 4.420 nan 0.000 0.219 6 P C 0.171 177.492 177.300 0.035 0.000 1.146 6 P CA 1.426 64.546 63.100 0.034 0.000 0.808 6 P CB 0.178 31.893 31.700 0.026 0.000 0.779 7 D N -0.624 119.795 120.400 0.031 0.000 2.441 7 D HA 0.100 4.739 4.640 -0.002 0.000 0.287 7 D C 1.170 177.470 176.300 0.001 0.000 1.198 7 D CA -0.354 53.656 54.000 0.016 0.000 0.894 7 D CB 0.377 41.178 40.800 0.001 0.000 1.070 7 D HN -0.059 nan 8.370 nan 0.000 0.499 8 Q N 0.872 120.692 119.800 0.034 0.000 2.045 8 Q HA -0.220 4.118 4.340 -0.002 0.000 0.206 8 Q C 1.858 177.727 176.000 -0.219 0.000 0.991 8 Q CA 1.409 57.233 55.803 0.035 0.000 0.851 8 Q CB 0.156 29.044 28.738 0.250 0.000 0.911 8 Q HN 0.345 nan 8.270 nan 0.000 0.418 9 R N 0.412 120.621 120.500 -0.485 0.000 2.096 9 R HA -0.191 4.147 4.340 -0.002 0.000 0.240 9 R C 2.501 178.561 176.300 -0.400 0.000 1.139 9 R CA 1.790 57.318 56.100 -0.954 0.000 0.952 9 R CB -0.464 29.406 30.300 -0.717 0.000 0.854 9 R HN 0.167 nan 8.270 nan 0.000 0.436 10 S N 0.175 115.751 115.700 -0.207 0.000 2.359 10 S HA -0.232 4.237 4.470 -0.002 0.000 0.224 10 S C 1.945 176.504 174.600 -0.069 0.000 1.035 10 S CA 1.901 60.038 58.200 -0.105 0.000 1.018 10 S CB -0.265 62.902 63.200 -0.055 0.000 0.876 10 S HN 0.485 nan 8.310 nan 0.000 0.448 11 K N -0.804 119.567 120.400 -0.049 0.000 2.097 11 K HA -0.103 4.216 4.320 -0.002 0.000 0.206 11 K C 1.901 178.509 176.600 0.013 0.000 1.049 11 K CA 1.524 57.830 56.287 0.031 0.000 0.933 11 K CB -0.407 32.145 32.500 0.087 0.000 0.717 11 K HN 0.469 nan 8.250 nan 0.000 0.442 12 F N 1.937 121.685 119.950 -0.336 0.000 2.234 12 F HA -0.075 4.450 4.527 -0.003 0.000 0.299 12 F C 1.549 177.257 175.800 -0.153 0.000 1.087 12 F CA 1.494 59.209 58.000 -0.475 0.000 1.340 12 F CB 0.228 38.864 39.000 -0.607 0.000 1.031 12 F HN 0.125 nan 8.300 nan 0.000 0.500 13 E N -0.687 119.431 120.200 -0.137 0.000 2.190 13 E HA -0.069 4.280 4.350 -0.002 0.000 0.191 13 E C 1.511 178.055 176.600 -0.093 0.000 0.978 13 E CA 0.708 57.036 56.400 -0.120 0.000 0.839 13 E CB -0.107 29.560 29.700 -0.054 0.000 0.787 13 E HN 0.409 nan 8.360 nan 0.000 0.473 14 N N 0.963 119.633 118.700 -0.050 0.000 2.409 14 N HA -0.002 4.737 4.740 -0.002 0.000 0.174 14 N C 0.148 175.661 175.510 0.005 0.000 1.037 14 N CA 0.416 53.454 53.050 -0.021 0.000 0.898 14 N CB 0.323 38.806 38.487 -0.008 0.000 1.010 14 N HN 0.174 nan 8.380 nan 0.000 0.445 15 E N 1.495 121.730 120.200 0.058 0.000 2.259 15 E HA -0.009 4.340 4.350 -0.002 0.000 0.281 15 E C 0.697 177.321 176.600 0.040 0.000 1.037 15 E CA -0.119 56.336 56.400 0.092 0.000 0.854 15 E CB 1.554 31.381 29.700 0.213 0.000 1.051 15 E HN 0.265 nan 8.360 nan 0.000 0.409 16 E N 3.933 124.136 120.200 0.006 0.000 2.114 16 E HA -0.281 4.067 4.350 -0.002 0.000 0.199 16 E C 1.464 178.012 176.600 -0.087 0.000 1.008 16 E CA 1.245 57.622 56.400 -0.040 0.000 0.810 16 E CB -0.068 29.617 29.700 -0.025 0.000 0.739 16 E HN 0.661 nan 8.360 nan 0.000 0.456 17 F N 0.374 120.197 119.950 -0.211 0.000 2.091 17 F HA -0.249 4.277 4.527 -0.001 0.000 0.299 17 F C 1.712 177.247 175.800 -0.441 0.000 1.103 17 F CA 1.880 59.665 58.000 -0.358 0.000 1.228 17 F CB -0.498 38.198 39.000 -0.506 0.000 0.984 17 F HN 0.049 nan 8.300 nan 0.000 0.477 18 F N 0.475 120.250 119.950 -0.292 0.000 2.163 18 F HA -0.011 4.514 4.527 -0.002 0.000 0.297 18 F C 2.495 177.947 175.800 -0.579 0.000 1.094 18 F CA 1.407 59.090 58.000 -0.528 0.000 1.290 18 F CB -0.953 37.675 39.000 -0.619 0.000 1.017 18 F HN -0.186 nan 8.300 nan 0.000 0.483 19 R N 0.586 120.926 120.500 -0.266 0.000 2.083 19 R HA -0.164 4.175 4.340 -0.002 0.000 0.237 19 R C 1.882 178.045 176.300 -0.227 0.000 1.137 19 R CA 1.488 57.445 56.100 -0.238 0.000 0.951 19 R CB -0.589 29.617 30.300 -0.156 0.000 0.851 19 R HN 0.226 nan 8.270 nan 0.000 0.434 20 K N 0.230 120.475 120.400 -0.258 0.000 2.574 20 K HA -0.069 4.250 4.320 -0.002 0.000 0.193 20 K C 0.670 177.066 176.600 -0.340 0.000 1.035 20 K CA 0.527 56.662 56.287 -0.253 0.000 0.982 20 K CB 0.208 32.563 32.500 -0.241 0.000 0.795 20 K HN 0.023 nan 8.250 nan 0.000 0.491 21 L N -1.108 119.868 121.223 -0.412 0.000 2.966 21 L HA 0.137 4.476 4.340 -0.002 0.000 0.262 21 L C 1.252 177.992 176.870 -0.217 0.000 1.165 21 L CA 0.798 55.348 54.840 -0.485 0.000 0.978 21 L CB 0.837 42.426 42.059 -0.783 0.000 1.337 21 L HN -0.154 nan 8.230 nan 0.000 0.563 22 S N -0.463 115.147 115.700 -0.149 0.000 2.461 22 S HA 0.131 4.599 4.470 -0.002 0.000 0.228 22 S C 0.903 175.512 174.600 0.015 0.000 1.005 22 S CA 0.481 58.678 58.200 -0.005 0.000 0.942 22 S CB -0.011 63.159 63.200 -0.051 0.000 0.776 22 S HN 0.298 nan 8.310 nan 0.000 0.514 23 R N 1.465 121.945 120.500 -0.033 0.000 2.604 23 R HA 0.337 4.675 4.340 -0.002 0.000 0.287 23 R C -0.530 175.761 176.300 -0.015 0.000 0.970 23 R CA -0.552 55.541 56.100 -0.012 0.000 0.946 23 R CB 1.005 31.295 30.300 -0.018 0.000 1.127 23 R HN 0.252 nan 8.270 nan 0.000 0.473 24 E N 1.757 121.955 120.200 -0.004 0.000 2.652 24 E HA -0.072 4.277 4.350 -0.002 0.000 0.255 24 E C -0.363 176.229 176.600 -0.014 0.000 0.952 24 E CA 0.564 56.953 56.400 -0.018 0.000 0.947 24 E CB 0.099 29.805 29.700 0.010 0.000 0.912 24 E HN 0.543 nan 8.360 nan 0.000 0.489 25 C N 0.860 120.151 119.300 -0.014 0.000 3.288 25 C HA 0.385 4.844 4.460 -0.002 0.000 0.318 25 C C 0.027 175.009 174.990 -0.013 0.000 1.356 25 C CA -1.252 57.774 59.018 0.013 0.000 1.359 25 C CB 0.967 28.738 27.740 0.052 0.000 1.688 25 C HN 0.803 nan 8.230 nan 0.000 0.467 26 E N 1.305 121.498 120.200 -0.013 0.000 2.585 26 E HA 0.262 4.611 4.350 -0.002 0.000 0.252 26 E C -0.213 176.361 176.600 -0.042 0.000 0.981 26 E CA 0.265 56.634 56.400 -0.053 0.000 0.943 26 E CB 0.266 29.956 29.700 -0.018 0.000 0.923 26 E HN 0.621 nan 8.360 nan 0.000 0.486 27 I N 1.103 121.583 120.570 -0.150 0.000 2.957 27 I HA 0.659 4.828 4.170 -0.002 0.000 0.310 27 I C -0.802 175.246 176.117 -0.115 0.000 1.063 27 I CA -1.114 60.091 61.300 -0.158 0.000 1.033 27 I CB 2.069 39.940 38.000 -0.215 0.000 1.230 27 I HN 0.319 nan 8.210 nan 0.000 0.447 28 K N 2.872 123.234 120.400 -0.064 0.000 2.571 28 K HA 0.237 4.556 4.320 -0.002 0.000 0.252 28 K C -1.776 174.837 176.600 0.022 0.000 0.956 28 K CA -0.641 55.627 56.287 -0.033 0.000 0.822 28 K CB 2.080 34.566 32.500 -0.023 0.000 1.286 28 K HN 0.669 nan 8.250 nan 0.000 0.439 29 Y N 3.175 123.400 120.300 -0.125 0.000 2.717 29 Y HA -0.037 4.511 4.550 -0.002 0.000 0.330 29 Y C 0.976 176.870 175.900 -0.009 0.000 1.217 29 Y CA 1.504 59.566 58.100 -0.063 0.000 1.506 29 Y CB 0.975 39.316 38.460 -0.198 0.000 1.268 29 Y HN 0.690 nan 8.280 nan 0.000 0.561 30 T N 1.861 116.146 114.554 -0.448 0.000 3.040 30 T HA 0.347 4.695 4.350 -0.002 0.000 0.266 30 T C 0.871 175.208 174.700 -0.605 0.000 1.005 30 T CA 0.102 61.963 62.100 -0.398 0.000 0.906 30 T CB -0.541 68.210 68.868 -0.195 0.000 1.082 30 T HN 0.823 nan 8.240 nan 0.000 0.531 31 G N 1.109 109.122 108.800 -1.312 0.000 2.690 31 G HA2 0.340 4.299 3.960 -0.002 0.000 0.239 31 G HA3 0.340 4.299 3.960 -0.002 0.000 0.239 31 G C -0.064 174.701 174.900 -0.225 0.000 1.233 31 G CA -0.733 43.904 45.100 -0.772 0.000 0.847 31 G HN 0.363 nan 8.290 nan 0.000 0.588 32 F N -0.863 119.013 119.950 -0.122 0.000 2.600 32 F HA -0.218 4.308 4.527 -0.002 0.000 0.183 32 F C 2.031 177.804 175.800 -0.046 0.000 1.068 32 F CA 0.902 58.887 58.000 -0.025 0.000 0.810 32 F CB -0.928 38.113 39.000 0.069 0.000 0.643 32 F HN 0.596 nan 8.300 nan 0.000 0.838 33 R N 2.270 122.777 120.500 0.012 0.000 2.133 33 R HA -0.205 4.134 4.340 -0.002 0.000 0.247 33 R C 1.039 177.370 176.300 0.052 0.000 1.151 33 R CA 2.150 58.251 56.100 0.002 0.000 0.971 33 R CB -0.323 29.952 30.300 -0.042 0.000 0.866 33 R HN 0.555 nan 8.270 nan 0.000 0.447 34 D N 0.620 121.058 120.400 0.064 0.000 2.638 34 D HA 0.150 4.789 4.640 -0.002 0.000 0.245 34 D C -0.756 175.603 176.300 0.098 0.000 1.176 34 D CA -0.223 53.816 54.000 0.065 0.000 0.996 34 D CB 0.220 41.045 40.800 0.042 0.000 1.012 34 D HN 0.008 nan 8.370 nan 0.000 0.515 35 R N 1.249 121.811 120.500 0.105 0.000 2.739 35 R HA 0.276 4.615 4.340 -0.002 0.000 0.266 35 R C -2.923 173.433 176.300 0.093 0.000 1.044 35 R CA -1.060 55.103 56.100 0.104 0.000 0.885 35 R CB 0.596 30.976 30.300 0.134 0.000 1.260 35 R HN 0.213 nan 8.270 nan 0.000 0.477 36 P HA -0.087 nan 4.420 nan 0.000 0.263 36 P C 0.599 177.960 177.300 0.103 0.000 1.175 36 P CA 0.383 63.534 63.100 0.085 0.000 0.761 36 P CB 0.573 32.309 31.700 0.061 0.000 0.794 37 H N 2.814 121.907 119.070 0.038 0.000 2.321 37 H HA -0.231 4.324 4.556 -0.002 0.000 0.295 37 H C 1.501 176.849 175.328 0.033 0.000 1.102 37 H CA 2.696 58.769 56.048 0.041 0.000 1.266 37 H CB 0.064 29.844 29.762 0.030 0.000 1.363 37 H HN 0.464 nan 8.280 nan 0.000 0.492 38 E N 0.350 120.596 120.200 0.078 0.000 2.038 38 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 38 E C 2.301 178.871 176.600 -0.049 0.000 1.000 38 E CA 1.470 57.877 56.400 0.012 0.000 0.803 38 E CB -0.303 29.421 29.700 0.040 0.000 0.750 38 E HN 0.658 nan 8.360 nan 0.000 0.448 39 E N 0.766 120.943 120.200 -0.037 0.000 2.058 39 E HA -0.255 4.094 4.350 -0.002 0.000 0.194 39 E C 2.098 178.623 176.600 -0.125 0.000 0.997 39 E CA 1.179 57.532 56.400 -0.077 0.000 0.801 39 E CB 0.018 29.683 29.700 -0.057 0.000 0.746 39 E HN 0.143 nan 8.360 nan 0.000 0.450 40 R N 0.097 120.549 120.500 -0.081 0.000 2.091 40 R HA -0.185 4.154 4.340 -0.002 0.000 0.238 40 R C 2.618 178.887 176.300 -0.052 0.000 1.136 40 R CA 1.822 57.917 56.100 -0.008 0.000 0.959 40 R CB -0.367 29.982 30.300 0.081 0.000 0.856 40 R HN 0.353 nan 8.270 nan 0.000 0.437 41 Q N 0.049 119.753 119.800 -0.160 0.000 2.152 41 Q HA -0.169 4.170 4.340 -0.002 0.000 0.206 41 Q C 2.192 178.159 176.000 -0.055 0.000 0.985 41 Q CA 1.742 57.467 55.803 -0.130 0.000 0.863 41 Q CB -0.165 28.481 28.738 -0.154 0.000 0.904 41 Q HN 0.404 nan 8.270 nan 0.000 0.422 42 A N 0.946 123.716 122.820 -0.083 0.000 1.897 42 A HA -0.155 4.164 4.320 -0.002 0.000 0.215 42 A C 1.984 179.497 177.584 -0.118 0.000 1.181 42 A CA 0.882 52.868 52.037 -0.086 0.000 0.620 42 A CB -0.224 18.721 19.000 -0.091 0.000 0.821 42 A HN 0.130 nan 8.150 nan 0.000 0.443 43 R N -1.022 119.371 120.500 -0.178 0.000 2.082 43 R HA -0.160 4.179 4.340 -0.002 0.000 0.234 43 R C 1.961 178.207 176.300 -0.089 0.000 1.136 43 R CA 1.667 57.637 56.100 -0.218 0.000 0.935 43 R CB -1.570 28.432 30.300 -0.497 0.000 0.842 43 R HN 0.608 nan 8.270 nan 0.000 0.430 44 F N 2.361 122.111 119.950 -0.333 0.000 2.091 44 F HA -0.247 4.278 4.527 -0.002 0.000 0.299 44 F C 2.498 178.121 175.800 -0.296 0.000 1.103 44 F CA 1.728 59.348 58.000 -0.634 0.000 1.228 44 F CB -0.268 38.112 39.000 -1.034 0.000 0.984 44 F HN 0.056 nan 8.300 nan 0.000 0.477 45 Q N 0.111 119.740 119.800 -0.286 0.000 2.079 45 Q HA -0.182 4.157 4.340 -0.002 0.000 0.200 45 Q C 2.004 177.858 176.000 -0.244 0.000 0.974 45 Q CA 1.439 57.066 55.803 -0.295 0.000 0.840 45 Q CB -0.249 28.436 28.738 -0.089 0.000 0.898 45 Q HN 0.519 nan 8.270 nan 0.000 0.430 46 N N 0.507 119.113 118.700 -0.157 0.000 2.142 46 N HA -0.130 4.609 4.740 -0.002 0.000 0.186 46 N C 1.698 177.160 175.510 -0.079 0.000 1.023 46 N CA 1.220 54.215 53.050 -0.092 0.000 0.852 46 N CB -0.277 38.176 38.487 -0.056 0.000 0.998 46 N HN 0.194 nan 8.380 nan 0.000 0.424 47 A N 1.008 123.773 122.820 -0.091 0.000 1.908 47 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 47 A C 2.700 180.248 177.584 -0.060 0.000 1.181 47 A CA 1.304 53.326 52.037 -0.025 0.000 0.627 47 A CB -1.064 17.959 19.000 0.038 0.000 0.818 47 A HN 0.427 nan 8.150 nan 0.000 0.445 48 C N -1.002 118.148 119.300 -0.250 0.000 2.425 48 C HA -0.075 4.383 4.460 -0.002 0.000 0.277 48 C C 2.793 177.708 174.990 -0.126 0.000 1.280 48 C CA 1.093 59.964 59.018 -0.246 0.000 1.744 48 C CB -1.334 26.072 27.740 -0.556 0.000 1.989 48 C HN 0.576 nan 8.230 nan 0.000 0.491 49 R N 0.535 120.968 120.500 -0.112 0.000 2.235 49 R HA -0.068 4.271 4.340 -0.002 0.000 0.213 49 R C 0.946 177.253 176.300 0.011 0.000 1.059 49 R CA 0.937 57.006 56.100 -0.052 0.000 0.997 49 R CB -0.230 30.043 30.300 -0.044 0.000 0.884 49 R HN 0.591 nan 8.270 nan 0.000 0.462 50 D N -0.876 119.548 120.400 0.041 0.000 2.339 50 D HA 0.083 4.721 4.640 -0.002 0.000 0.217 50 D C 1.008 177.435 176.300 0.211 0.000 1.050 50 D CA 0.661 54.737 54.000 0.127 0.000 0.856 50 D CB 0.813 41.680 40.800 0.111 0.000 0.922 50 D HN 0.352 nan 8.370 nan 0.000 0.518 51 G N 1.892 110.747 108.800 0.091 0.000 2.136 51 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.242 51 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.242 51 G C 0.315 175.264 174.900 0.082 0.000 0.989 51 G CA 0.446 45.521 45.100 -0.041 0.000 0.682 51 G HN 0.523 nan 8.290 nan 0.000 0.522 52 R N -1.761 118.810 120.500 0.118 0.000 2.888 52 R HA 0.921 5.260 4.340 -0.002 0.000 0.264 52 R C -0.418 175.897 176.300 0.025 0.000 1.045 52 R CA -0.297 55.757 56.100 -0.078 0.000 0.962 52 R CB 1.721 32.030 30.300 0.014 0.000 1.210 52 R HN 0.902 nan 8.270 nan 0.000 0.479 53 S N -0.835 114.831 115.700 -0.056 0.000 2.710 53 S HA 0.154 4.623 4.470 -0.002 0.000 0.274 53 S C -1.998 172.641 174.600 0.064 0.000 1.029 53 S CA -0.895 57.397 58.200 0.154 0.000 0.864 53 S CB 1.081 64.492 63.200 0.352 0.000 1.103 53 S HN 0.706 nan 8.310 nan 0.000 0.460 54 E N 1.842 122.165 120.200 0.204 0.000 2.141 54 E HA 0.555 4.904 4.350 -0.002 0.000 0.259 54 E C -1.080 175.558 176.600 0.063 0.000 0.883 54 E CA -0.308 56.114 56.400 0.036 0.000 0.744 54 E CB 1.320 30.990 29.700 -0.050 0.000 1.150 54 E HN 0.453 nan 8.360 nan 0.000 0.420 55 I N 2.217 122.757 120.570 -0.049 0.000 2.499 55 I HA 0.449 4.617 4.170 -0.002 0.000 0.288 55 I C -0.314 175.745 176.117 -0.097 0.000 1.048 55 I CA -0.745 60.543 61.300 -0.019 0.000 1.062 55 I CB 1.893 39.901 38.000 0.014 0.000 1.238 55 I HN 0.459 nan 8.210 nan 0.000 0.426 56 A N 5.650 128.434 122.820 -0.060 0.000 2.294 56 A HA 0.781 5.100 4.320 -0.002 0.000 0.330 56 A C -1.006 176.541 177.584 -0.061 0.000 1.133 56 A CA -0.334 51.692 52.037 -0.019 0.000 0.836 56 A CB 0.504 19.524 19.000 0.034 0.000 1.190 56 A HN 0.530 nan 8.150 nan 0.000 0.492 57 F N 1.823 121.833 119.950 0.100 0.000 2.375 57 F HA 0.267 4.793 4.527 -0.002 0.000 0.362 57 F C 1.451 177.267 175.800 0.026 0.000 1.129 57 F CA -0.124 57.913 58.000 0.062 0.000 1.154 57 F CB 0.969 39.993 39.000 0.041 0.000 1.205 57 F HN 0.296 nan 8.300 nan 0.000 0.513 58 V N 3.087 123.083 119.914 0.136 0.000 2.282 58 V HA -0.391 3.728 4.120 -0.002 0.000 0.249 58 V C 2.350 178.490 176.094 0.076 0.000 1.057 58 V CA 2.327 64.675 62.300 0.079 0.000 1.032 58 V CB -1.013 30.833 31.823 0.038 0.000 0.645 58 V HN 0.917 nan 8.190 nan 0.000 0.447 59 A N 0.850 123.717 122.820 0.078 0.000 1.873 59 A HA -0.280 4.039 4.320 -0.002 0.000 0.218 59 A C 2.468 180.076 177.584 0.040 0.000 1.193 59 A CA 3.075 55.139 52.037 0.045 0.000 0.629 59 A CB -1.082 17.935 19.000 0.028 0.000 0.826 59 A HN 0.664 nan 8.150 nan 0.000 0.447 60 T N -4.738 109.848 114.554 0.053 0.000 3.054 60 T HA 0.390 4.739 4.350 -0.002 0.000 0.259 60 T C 1.474 176.216 174.700 0.070 0.000 1.092 60 T CA 1.144 63.265 62.100 0.035 0.000 1.121 60 T CB 0.030 68.889 68.868 -0.014 0.000 0.912 60 T HN 1.864 nan 8.240 nan 0.000 0.489 61 G N 1.239 110.101 108.800 0.104 0.000 2.143 61 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.249 61 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.249 61 G C 0.132 175.109 174.900 0.128 0.000 0.981 61 G CA 0.179 45.336 45.100 0.096 0.000 0.665 61 G HN 0.683 nan 8.290 nan 0.000 0.528 62 T N 2.258 116.931 114.554 0.199 0.000 2.743 62 T HA 0.332 4.680 4.350 -0.002 0.000 0.290 62 T C 0.599 175.474 174.700 0.293 0.000 0.908 62 T CA -0.247 62.007 62.100 0.256 0.000 1.092 62 T CB 0.426 69.475 68.868 0.301 0.000 0.882 62 T HN 0.357 nan 8.240 nan 0.000 0.531 63 N N 3.335 122.138 118.700 0.172 0.000 2.513 63 N HA 0.494 5.232 4.740 -0.002 0.000 0.274 63 N C -0.671 174.905 175.510 0.111 0.000 1.189 63 N CA -0.268 52.845 53.050 0.106 0.000 0.975 63 N CB 1.218 39.728 38.487 0.038 0.000 1.157 63 N HN 0.456 nan 8.380 nan 0.000 0.465 64 L N 0.397 121.638 121.223 0.030 0.000 2.482 64 L HA 0.232 4.570 4.340 -0.002 0.000 0.263 64 L C -0.342 176.458 176.870 -0.118 0.000 0.957 64 L CA -0.584 54.245 54.840 -0.018 0.000 0.836 64 L CB 2.221 44.265 42.059 -0.025 0.000 1.324 64 L HN 0.371 nan 8.230 nan 0.000 0.406 65 S N 3.142 118.773 115.700 -0.115 0.000 2.442 65 S HA 0.756 5.225 4.470 -0.002 0.000 0.297 65 S C -0.750 173.708 174.600 -0.237 0.000 1.131 65 S CA -0.455 57.657 58.200 -0.147 0.000 1.092 65 S CB 0.402 63.541 63.200 -0.100 0.000 0.998 65 S HN 0.409 nan 8.310 nan 0.000 0.478 66 L N 4.388 125.391 121.223 -0.367 0.000 2.346 66 L HA 0.569 4.907 4.340 -0.002 0.000 0.274 66 L C -0.183 176.260 176.870 -0.711 0.000 1.007 66 L CA -0.728 53.771 54.840 -0.569 0.000 0.818 66 L CB 1.910 43.469 42.059 -0.833 0.000 1.284 66 L HN 0.529 nan 8.230 nan 0.000 0.424 67 Q N 2.382 121.853 119.800 -0.548 0.000 2.341 67 Q HA 0.385 4.724 4.340 -0.002 0.000 0.268 67 Q C -1.306 174.473 176.000 -0.369 0.000 1.013 67 Q CA -0.565 55.021 55.803 -0.361 0.000 0.798 67 Q CB 2.012 30.727 28.738 -0.038 0.000 1.253 67 Q HN 0.406 nan 8.270 nan 0.000 0.457 68 F N 3.325 123.207 119.950 -0.113 0.000 2.606 68 F HA 0.338 4.864 4.527 -0.001 0.000 0.347 68 F C -0.530 174.848 175.800 -0.703 0.000 1.207 68 F CA -0.266 57.600 58.000 -0.224 0.000 1.306 68 F CB -0.422 38.447 39.000 -0.218 0.000 1.657 68 F HN 0.344 nan 8.300 nan 0.000 0.606 69 F N -0.388 119.449 119.950 -0.189 0.000 2.645 69 F HA 0.535 5.061 4.527 -0.001 0.000 0.310 69 F C -2.527 172.850 175.800 -0.705 0.000 1.102 69 F CA -3.014 54.684 58.000 -0.503 0.000 0.952 69 F CB 1.470 40.353 39.000 -0.196 0.000 1.326 69 F HN -0.137 nan 8.300 nan 0.000 0.456 70 P HA 0.131 nan 4.420 nan 0.000 0.268 70 P C 0.072 177.347 177.300 -0.041 0.000 1.205 70 P CA 0.262 63.234 63.100 -0.212 0.000 0.771 70 P CB 0.909 32.582 31.700 -0.046 0.000 0.858 71 A N 2.959 125.783 122.820 0.007 0.000 1.958 71 A HA -0.264 4.055 4.320 -0.002 0.000 0.221 71 A C 2.362 179.889 177.584 -0.096 0.000 1.178 71 A CA 2.572 54.582 52.037 -0.045 0.000 0.642 71 A CB -1.927 17.062 19.000 -0.018 0.000 0.816 71 A HN 0.605 nan 8.150 nan 0.000 0.453 72 S N -3.935 111.766 115.700 0.001 0.000 2.481 72 S HA 0.288 4.757 4.470 -0.002 0.000 0.231 72 S C 0.545 175.306 174.600 0.268 0.000 0.996 72 S CA 0.780 59.031 58.200 0.084 0.000 0.942 72 S CB -0.301 62.976 63.200 0.127 0.000 0.768 72 S HN 0.737 nan 8.310 nan 0.000 0.520 79 Q N 0.510 120.326 119.800 0.027 0.000 2.599 79 Q HA 0.623 4.961 4.340 -0.002 0.000 0.248 79 Q C -0.412 175.746 176.000 0.263 0.000 0.964 79 Q CA -0.077 55.782 55.803 0.094 0.000 1.011 79 Q CB 0.935 29.702 28.738 0.048 0.000 1.592 79 Q HN 1.542 nan 8.270 nan 0.000 0.443 80 T N 5.197 119.870 114.554 0.198 0.000 2.916 80 T HA 0.508 4.857 4.350 -0.002 0.000 0.303 80 T C -1.727 173.097 174.700 0.206 0.000 1.025 80 T CA -0.029 62.188 62.100 0.194 0.000 1.142 80 T CB 0.594 69.521 68.868 0.099 0.000 0.947 80 T HN 0.694 nan 8.240 nan 0.000 0.544 81 P HA 0.154 nan 4.420 nan 0.000 0.271 81 P C -0.054 177.269 177.300 0.038 0.000 1.218 81 P CA -0.476 62.584 63.100 -0.067 0.000 0.780 81 P CB 0.600 32.083 31.700 -0.361 0.000 0.901 82 S N 2.639 118.402 115.700 0.104 0.000 2.641 82 S HA 0.213 4.682 4.470 -0.002 0.000 0.261 82 S C 1.217 175.879 174.600 0.104 0.000 1.257 82 S CA -0.595 57.678 58.200 0.123 0.000 0.983 82 S CB 0.556 63.861 63.200 0.176 0.000 0.990 82 S HN 0.392 nan 8.310 nan 0.000 0.572 83 R N 0.068 120.611 120.500 0.071 0.000 2.276 83 R HA 0.078 4.417 4.340 -0.002 0.000 0.203 83 R C 2.138 178.446 176.300 0.014 0.000 1.017 83 R CA 0.789 56.908 56.100 0.031 0.000 1.010 83 R CB -0.204 30.104 30.300 0.012 0.000 0.900 83 R HN 0.827 nan 8.270 nan 0.000 0.469 84 E N -0.135 120.087 120.200 0.037 0.000 2.158 84 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 84 E C 0.674 177.117 176.600 -0.261 0.000 0.982 84 E CA 0.992 57.333 56.400 -0.099 0.000 0.823 84 E CB 0.229 29.874 29.700 -0.091 0.000 0.766 84 E HN 0.373 nan 8.360 nan 0.000 0.468 85 Y N -1.005 119.304 120.300 0.015 0.000 2.507 85 Y HA 0.208 4.757 4.550 -0.002 0.000 0.263 85 Y C 0.054 175.894 175.900 -0.100 0.000 1.093 85 Y CA -0.027 58.085 58.100 0.019 0.000 1.285 85 Y CB 1.418 39.897 38.460 0.031 0.000 1.115 85 Y HN -0.207 nan 8.280 nan 0.000 0.533 86 V N 0.982 120.895 119.914 -0.001 0.000 2.498 86 V HA 0.218 4.337 4.120 -0.002 0.000 0.283 86 V C -1.513 174.554 176.094 -0.045 0.000 1.015 86 V CA -0.857 61.371 62.300 -0.121 0.000 0.867 86 V CB 1.565 33.290 31.823 -0.164 0.000 1.025 86 V HN -0.055 nan 8.190 nan 0.000 0.441 87 D N 3.858 124.256 120.400 -0.004 0.000 2.441 87 D HA 0.474 5.113 4.640 -0.002 0.000 0.231 87 D C 0.497 176.837 176.300 0.067 0.000 1.073 87 D CA -0.213 53.805 54.000 0.030 0.000 0.850 87 D CB 1.879 42.699 40.800 0.032 0.000 1.062 87 D HN 0.377 nan 8.370 nan 0.000 0.524 88 L N 2.828 124.068 121.223 0.030 0.000 2.463 88 L HA 0.096 4.435 4.340 -0.002 0.000 0.219 88 L C 2.240 179.132 176.870 0.035 0.000 1.088 88 L CA 0.197 55.060 54.840 0.038 0.000 0.849 88 L CB 0.177 42.241 42.059 0.009 0.000 1.012 88 L HN 0.474 nan 8.230 nan 0.000 0.468 89 E N 0.949 121.157 120.200 0.015 0.000 2.065 89 E HA -0.208 4.141 4.350 -0.002 0.000 0.191 89 E C 1.988 178.578 176.600 -0.017 0.000 0.960 89 E CA 0.381 56.780 56.400 -0.001 0.000 0.824 89 E CB -0.382 29.312 29.700 -0.010 0.000 0.793 89 E HN 0.217 nan 8.360 nan 0.000 0.459 90 R N 1.177 121.644 120.500 -0.055 0.000 2.386 90 R HA -0.234 4.105 4.340 -0.002 0.000 0.252 90 R C 0.039 176.283 176.300 -0.093 0.000 1.058 90 R CA 2.404 58.423 56.100 -0.134 0.000 0.938 90 R CB -0.113 29.992 30.300 -0.326 0.000 0.931 90 R HN 0.329 nan 8.270 nan 0.000 0.455 91 E N -1.180 119.022 120.200 0.003 0.000 2.432 91 E HA 0.315 4.664 4.350 -0.002 0.000 0.272 91 E C -1.293 175.321 176.600 0.023 0.000 0.937 91 E CA -0.104 56.303 56.400 0.011 0.000 0.812 91 E CB 1.738 31.461 29.700 0.038 0.000 1.377 91 E HN 0.471 nan 8.360 nan 0.000 0.399 92 A N 1.393 124.213 122.820 -0.001 0.000 2.613 92 A HA 0.295 4.613 4.320 -0.002 0.000 0.230 92 A C 1.457 179.043 177.584 0.004 0.000 1.051 92 A CA 1.476 53.515 52.037 0.004 0.000 0.754 92 A CB -0.254 18.742 19.000 -0.006 0.000 0.979 92 A HN 1.040 nan 8.150 nan 0.000 0.510 93 G N 0.622 109.432 108.800 0.017 0.000 2.253 93 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.251 93 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.251 93 G C 0.164 175.090 174.900 0.044 0.000 0.998 93 G CA 1.155 46.269 45.100 0.023 0.000 0.621 93 G HN 1.731 nan 8.290 nan 0.000 0.524 94 K N -1.533 118.898 120.400 0.053 0.000 2.522 94 K HA 0.830 5.148 4.320 -0.002 0.000 0.275 94 K C -1.521 175.157 176.600 0.130 0.000 1.006 94 K CA -0.862 55.480 56.287 0.093 0.000 0.890 94 K CB 2.684 35.215 32.500 0.051 0.000 1.475 94 K HN 0.728 nan 8.250 nan 0.000 0.441 95 V N 1.610 121.616 119.914 0.155 0.000 2.604 95 V HA 0.464 4.583 4.120 -0.002 0.000 0.305 95 V C -1.804 174.367 176.094 0.128 0.000 1.043 95 V CA -0.598 61.794 62.300 0.153 0.000 0.888 95 V CB 1.225 33.096 31.823 0.080 0.000 0.995 95 V HN 0.693 nan 8.190 nan 0.000 0.429 96 Y N 6.267 126.618 120.300 0.086 0.000 2.326 96 Y HA 0.649 5.197 4.550 -0.003 0.000 0.337 96 Y C 0.180 176.080 175.900 -0.000 0.000 1.023 96 Y CA -0.349 57.818 58.100 0.112 0.000 1.143 96 Y CB 1.472 39.979 38.460 0.078 0.000 1.183 96 Y HN 0.472 nan 8.280 nan 0.000 0.485 97 L N 4.069 125.377 121.223 0.142 0.000 2.346 97 L HA 0.601 4.940 4.340 -0.002 0.000 0.274 97 L C -0.540 176.524 176.870 0.324 0.000 1.007 97 L CA -0.989 53.858 54.840 0.013 0.000 0.818 97 L CB 2.104 44.060 42.059 -0.172 0.000 1.284 97 L HN 0.452 nan 8.230 nan 0.000 0.424 98 K N 2.146 122.748 120.400 0.337 0.000 2.426 98 K HA 0.843 5.162 4.320 -0.002 0.000 0.254 98 K C -1.596 175.426 176.600 0.704 0.000 0.936 98 K CA -0.469 56.060 56.287 0.403 0.000 0.801 98 K CB 2.093 34.566 32.500 -0.046 0.000 1.139 98 K HN 0.720 nan 8.250 nan 0.000 0.424 99 A N 5.400 128.593 122.820 0.622 0.000 2.414 99 A HA 0.535 4.853 4.320 -0.002 0.000 0.286 99 A C -2.889 174.884 177.584 0.314 0.000 1.073 99 A CA -1.491 50.798 52.037 0.421 0.000 0.727 99 A CB 1.375 20.459 19.000 0.140 0.000 1.215 99 A HN 0.469 nan 8.150 nan 0.000 0.430 100 P HA 0.710 nan 4.420 nan 0.000 0.279 100 P C -0.325 177.031 177.300 0.094 0.000 1.252 100 P CA -0.356 62.842 63.100 0.164 0.000 0.811 100 P CB 1.075 32.859 31.700 0.139 0.000 1.035 101 M N -0.709 118.942 119.600 0.085 0.000 3.122 101 M HA 0.428 4.907 4.480 -0.002 0.000 0.267 101 M C -2.101 174.250 176.300 0.085 0.000 0.971 101 M CA -0.674 54.665 55.300 0.065 0.000 0.788 101 M CB 0.932 33.583 32.600 0.085 0.000 1.611 101 M HN -0.017 nan 8.290 nan 0.000 0.560 102 I N 2.655 123.271 120.570 0.077 0.000 2.354 102 I HA 0.446 4.615 4.170 -0.002 0.000 0.286 102 I C -1.336 174.876 176.117 0.159 0.000 1.007 102 I CA -0.866 60.496 61.300 0.102 0.000 1.167 102 I CB 1.680 39.716 38.000 0.061 0.000 1.320 102 I HN 0.513 nan 8.210 nan 0.000 0.458 103 L N 8.056 129.438 121.223 0.265 0.000 2.287 103 L HA 0.481 4.820 4.340 -0.002 0.000 0.287 103 L C 0.312 177.430 176.870 0.414 0.000 1.022 103 L CA -0.106 54.947 54.840 0.355 0.000 0.814 103 L CB 0.583 42.970 42.059 0.546 0.000 1.217 103 L HN 0.502 nan 8.230 nan 0.000 0.420 104 N N 4.592 123.426 118.700 0.224 0.000 2.707 104 N HA -0.230 4.508 4.740 -0.002 0.000 0.253 104 N C 1.031 176.684 175.510 0.238 0.000 0.998 104 N CA 1.275 54.422 53.050 0.161 0.000 0.751 104 N CB -1.092 37.422 38.487 0.046 0.000 0.920 104 N HN 1.188 nan 8.380 nan 0.000 0.539 105 G N -2.640 106.267 108.800 0.178 0.000 2.184 105 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.264 105 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.264 105 G C 0.065 175.057 174.900 0.154 0.000 0.975 105 G CA 0.785 45.972 45.100 0.144 0.000 0.642 105 G HN 1.352 nan 8.290 nan 0.000 0.536 106 V N -0.885 119.150 119.914 0.202 0.000 2.604 106 V HA 0.708 4.827 4.120 -0.002 0.000 0.305 106 V C 0.577 176.752 176.094 0.135 0.000 1.043 106 V CA -0.846 61.542 62.300 0.147 0.000 0.888 106 V CB 1.625 33.460 31.823 0.021 0.000 0.995 106 V HN 0.625 nan 8.190 nan 0.000 0.429 107 C N 6.816 126.165 119.300 0.082 0.000 2.624 107 C HA 0.579 5.038 4.460 -0.002 0.000 0.397 107 C C 0.593 175.534 174.990 -0.082 0.000 1.331 107 C CA 0.191 59.202 59.018 -0.013 0.000 1.716 107 C CB -1.058 26.617 27.740 -0.108 0.000 2.452 107 C HN 1.084 nan 8.230 nan 0.000 0.586 108 V N 3.274 123.193 119.914 0.008 0.000 3.141 108 V HA 0.767 4.885 4.120 -0.002 0.000 0.312 108 V C -0.707 175.432 176.094 0.074 0.000 1.157 108 V CA -0.881 61.417 62.300 -0.003 0.000 1.041 108 V CB 2.019 33.950 31.823 0.180 0.000 1.071 108 V HN 0.634 nan 8.190 nan 0.000 0.441 109 I N 1.449 122.074 120.570 0.091 0.000 2.465 109 I HA 0.401 4.570 4.170 -0.002 0.000 0.291 109 I C -1.365 174.935 176.117 0.304 0.000 1.014 109 I CA -0.251 61.158 61.300 0.181 0.000 1.093 109 I CB 2.096 40.157 38.000 0.102 0.000 1.267 109 I HN 0.922 nan 8.210 nan 0.000 0.431 110 W N 7.949 129.356 121.300 0.178 0.000 2.335 110 W HA 0.452 5.111 4.660 -0.002 0.000 0.307 110 W C -0.854 175.778 176.519 0.187 0.000 1.117 110 W CA -0.379 57.095 57.345 0.215 0.000 1.228 110 W CB 0.903 30.501 29.460 0.230 0.000 1.240 110 W HN 0.302 nan 8.180 nan 0.000 0.468 111 K N 5.212 125.562 120.400 -0.083 0.000 2.378 111 K HA 0.827 5.145 4.320 -0.002 0.000 0.252 111 K C -0.255 175.993 176.600 -0.587 0.000 0.931 111 K CA -0.951 55.272 56.287 -0.107 0.000 0.794 111 K CB 2.089 34.588 32.500 -0.002 0.000 1.181 111 K HN 0.690 nan 8.250 nan 0.000 0.425 112 G N 1.749 110.306 108.800 -0.405 0.000 2.441 112 G HA2 0.459 4.418 3.960 -0.002 0.000 0.294 112 G HA3 0.459 4.418 3.960 -0.002 0.000 0.294 112 G C -2.189 172.586 174.900 -0.209 0.000 1.393 112 G CA -0.958 43.822 45.100 -0.533 0.000 0.796 112 G HN 0.594 nan 8.290 nan 0.000 0.494 113 W N -0.576 120.533 121.300 -0.318 0.000 2.962 113 W HA 0.847 5.507 4.660 -0.000 0.000 0.341 113 W C -1.717 174.675 176.519 -0.212 0.000 1.155 113 W CA -1.490 55.577 57.345 -0.463 0.000 1.165 113 W CB 1.234 29.958 29.460 -1.227 0.000 1.435 113 W HN 0.515 nan 8.180 nan 0.000 0.546 114 I N 1.753 122.444 120.570 0.203 0.000 2.686 114 I HA 0.075 4.244 4.170 -0.002 0.000 0.295 114 I C -0.488 175.766 176.117 0.227 0.000 1.114 114 I CA -0.636 60.732 61.300 0.114 0.000 1.038 114 I CB 2.454 40.427 38.000 -0.044 0.000 1.238 114 I HN 0.364 nan 8.210 nan 0.000 0.420 115 D N 6.269 126.786 120.400 0.195 0.000 2.339 115 D HA 0.142 4.781 4.640 -0.002 0.000 0.256 115 D C 1.087 177.409 176.300 0.037 0.000 1.214 115 D CA -0.067 54.025 54.000 0.154 0.000 0.877 115 D CB 1.279 42.180 40.800 0.169 0.000 1.111 115 D HN 0.465 nan 8.370 nan 0.000 0.478 116 L N 2.977 124.246 121.223 0.076 0.000 2.349 116 L HA -0.207 4.132 4.340 -0.002 0.000 0.220 116 L C 2.161 179.053 176.870 0.037 0.000 1.130 116 L CA 0.851 55.737 54.840 0.076 0.000 0.791 116 L CB -0.252 41.868 42.059 0.101 0.000 0.918 116 L HN 0.425 nan 8.230 nan 0.000 0.444 117 Q N 0.181 120.017 119.800 0.061 0.000 2.141 117 Q HA -0.006 4.333 4.340 -0.002 0.000 0.194 117 Q C 2.313 178.436 176.000 0.205 0.000 0.975 117 Q CA 1.065 56.936 55.803 0.114 0.000 0.834 117 Q CB 0.145 28.940 28.738 0.095 0.000 0.916 117 Q HN 0.241 nan 8.270 nan 0.000 0.484 118 R N -0.140 120.441 120.500 0.134 0.000 2.148 118 R HA 0.098 4.436 4.340 -0.002 0.000 0.223 118 R C 0.519 176.888 176.300 0.115 0.000 1.088 118 R CA 0.958 57.144 56.100 0.144 0.000 0.985 118 R CB -0.091 30.259 30.300 0.083 0.000 0.880 118 R HN 0.252 nan 8.270 nan 0.000 0.451 119 L N 1.244 122.440 121.223 -0.045 0.000 4.089 119 L HA -0.221 4.118 4.340 -0.002 0.000 0.408 119 L C -0.985 175.794 176.870 -0.152 0.000 1.184 119 L CA 0.443 55.144 54.840 -0.231 0.000 0.947 119 L CB -1.640 40.331 42.059 -0.146 0.000 2.066 119 L HN 0.304 nan 8.230 nan 0.000 0.851 120 D N -0.867 119.479 120.400 -0.089 0.000 2.553 120 D HA 0.874 5.513 4.640 -0.002 0.000 0.249 120 D C 0.612 176.811 176.300 -0.168 0.000 1.062 120 D CA 0.506 54.450 54.000 -0.093 0.000 1.085 120 D CB 2.221 43.001 40.800 -0.032 0.000 1.350 120 D HN 0.112 nan 8.370 nan 0.000 0.575 121 G N -0.836 107.766 108.800 -0.330 0.000 2.336 121 G HA2 0.382 4.341 3.960 -0.002 0.000 0.286 121 G HA3 0.382 4.341 3.960 -0.002 0.000 0.286 121 G C -1.779 172.531 174.900 -0.983 0.000 1.269 121 G CA -0.684 43.869 45.100 -0.911 0.000 0.873 121 G HN 0.223 nan 8.290 nan 0.000 0.494 122 M N 0.266 118.877 119.600 -1.648 0.000 2.464 122 M HA 0.779 5.258 4.480 -0.002 0.000 0.308 122 M C 0.213 176.005 176.300 -0.846 0.000 1.127 122 M CA -0.483 54.265 55.300 -0.919 0.000 0.913 122 M CB 1.091 33.365 32.600 -0.543 0.000 1.689 122 M HN 1.586 nan 8.290 nan 0.000 0.445 123 G N 0.924 109.415 108.800 -0.515 0.000 2.576 123 G HA2 0.773 4.732 3.960 -0.002 0.000 0.290 123 G HA3 0.773 4.732 3.960 -0.002 0.000 0.290 123 G C -1.530 173.183 174.900 -0.310 0.000 1.442 123 G CA -0.544 44.186 45.100 -0.616 0.000 0.792 123 G HN 1.166 nan 8.290 nan 0.000 0.491 124 C N -1.274 117.805 119.300 -0.369 0.000 3.320 124 C HA 0.852 5.310 4.460 -0.002 0.000 0.335 124 C C -1.466 173.504 174.990 -0.033 0.000 1.430 124 C CA -1.053 57.935 59.018 -0.050 0.000 1.271 124 C CB 0.562 28.291 27.740 -0.019 0.000 1.609 124 C HN 0.770 nan 8.230 nan 0.000 0.457 125 L N 1.697 123.014 121.223 0.156 0.000 2.334 125 L HA 0.703 5.042 4.340 -0.002 0.000 0.275 125 L C 0.193 177.274 176.870 0.352 0.000 1.036 125 L CA 0.455 55.488 54.840 0.323 0.000 0.807 125 L CB 1.126 43.481 42.059 0.494 0.000 1.231 125 L HN 0.879 nan 8.230 nan 0.000 0.438 126 E N 1.554 121.872 120.200 0.197 0.000 2.293 126 E HA 0.256 4.605 4.350 -0.002 0.000 0.270 126 E C -1.480 174.910 176.600 -0.350 0.000 0.879 126 E CA -0.788 55.620 56.400 0.012 0.000 0.756 126 E CB 2.459 32.173 29.700 0.022 0.000 1.208 126 E HN 0.277 nan 8.360 nan 0.000 0.428 127 F N 2.978 122.389 119.950 -0.899 0.000 2.504 127 F HA 0.075 4.600 4.527 -0.002 0.000 0.369 127 F C 0.287 175.859 175.800 -0.381 0.000 1.082 127 F CA -0.377 57.061 58.000 -0.936 0.000 1.216 127 F CB 0.519 38.970 39.000 -0.916 0.000 1.108 127 F HN 0.265 nan 8.300 nan 0.000 0.554 128 D N 6.109 125.973 120.400 -0.894 0.000 2.494 128 D HA 0.066 4.705 4.640 -0.002 0.000 0.217 128 D C 0.994 176.721 176.300 -0.954 0.000 1.153 128 D CA 0.160 53.764 54.000 -0.659 0.000 0.954 128 D CB 0.313 40.902 40.800 -0.351 0.000 1.034 128 D HN 0.762 nan 8.370 nan 0.000 0.518 129 E N 1.709 121.404 120.200 -0.840 0.000 2.086 129 E HA -0.273 4.076 4.350 -0.002 0.000 0.200 129 E C 1.410 177.830 176.600 -0.299 0.000 1.012 129 E CA 1.250 57.323 56.400 -0.545 0.000 0.812 129 E CB 0.252 29.859 29.700 -0.156 0.000 0.743 129 E HN 0.590 nan 8.360 nan 0.000 0.453 130 E N 0.846 120.919 120.200 -0.212 0.000 2.031 130 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 130 E C 2.219 178.752 176.600 -0.111 0.000 0.994 130 E CA 0.980 57.310 56.400 -0.117 0.000 0.800 130 E CB 0.032 29.688 29.700 -0.074 0.000 0.752 130 E HN 0.014 nan 8.360 nan 0.000 0.447 131 R N -0.357 120.061 120.500 -0.136 0.000 2.148 131 R HA -0.052 4.287 4.340 -0.002 0.000 0.227 131 R C 2.106 178.343 176.300 -0.105 0.000 1.103 131 R CA 0.887 56.928 56.100 -0.098 0.000 0.983 131 R CB -0.119 30.130 30.300 -0.084 0.000 0.874 131 R HN 0.238 nan 8.270 nan 0.000 0.451 132 A N 0.739 123.451 122.820 -0.180 0.000 1.873 132 A HA -0.185 4.134 4.320 -0.002 0.000 0.215 132 A C 1.895 179.465 177.584 -0.024 0.000 1.186 132 A CA 1.140 53.109 52.037 -0.112 0.000 0.616 132 A CB -0.332 18.547 19.000 -0.201 0.000 0.823 132 A HN 0.411 nan 8.150 nan 0.000 0.442 133 Q N -0.550 119.232 119.800 -0.030 0.000 2.364 133 Q HA -0.144 4.194 4.340 -0.002 0.000 0.207 133 Q C 1.765 177.766 176.000 0.001 0.000 0.970 133 Q CA 1.204 57.010 55.803 0.005 0.000 0.888 133 Q CB -0.116 28.625 28.738 0.005 0.000 0.951 133 Q HN 0.778 nan 8.270 nan 0.000 0.469 134 Q N -0.121 119.672 119.800 -0.011 0.000 2.424 134 Q HA 0.026 4.365 4.340 -0.002 0.000 0.204 134 Q C 0.278 176.278 176.000 0.000 0.000 0.933 134 Q CA 0.196 55.997 55.803 -0.004 0.000 0.929 134 Q CB 0.499 29.232 28.738 -0.008 0.000 1.037 134 Q HN 0.252 nan 8.270 nan 0.000 0.511 135 E N 0.000 120.200 120.200 0.000 0.000 2.725 135 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 135 E CA 0.000 56.404 56.400 0.006 0.000 0.976 135 E CB 0.000 29.706 29.700 0.010 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440