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 3g16_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTAPTLSRA AXEKVIRTYY DGCNEADEAK XIACFVPEAV HYFPAGXYGG DATA SEQUENCE AFRGAAQIAH RWRTAVETLG SYWTIDALVI DAETAEAAIE WTHFKTNQDK DATA SEQUENCE VLRGAECVEF DRASGLIREI RAFYASPQAE GIARLELGDF DYAGRGYRVT DATA SEQUENCE SPRKPA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.903 174.900 0.005 0.000 0.946 0 G CA 0.000 45.103 45.100 0.004 0.000 0.502 3 A N 4.572 127.398 122.820 0.009 0.000 2.522 3 A HA 0.554 4.875 4.320 0.000 0.000 0.256 3 A C -2.106 175.482 177.584 0.008 0.000 1.086 3 A CA -0.671 51.373 52.037 0.012 0.000 0.763 3 A CB -0.549 18.460 19.000 0.015 0.000 1.024 3 A HN 0.491 nan 8.150 nan 0.000 0.502 4 P HA 0.159 nan 4.420 nan 0.000 0.266 4 P C -0.176 177.121 177.300 -0.005 0.000 1.195 4 P CA 0.340 63.441 63.100 0.001 0.000 0.768 4 P CB 0.504 32.206 31.700 0.004 0.000 0.838 5 T N 4.196 118.742 114.554 -0.014 0.000 2.727 5 T HA 0.298 4.648 4.350 0.000 0.000 0.298 5 T C 0.352 175.026 174.700 -0.044 0.000 0.942 5 T CA -0.352 61.732 62.100 -0.026 0.000 0.997 5 T CB -0.190 68.664 68.868 -0.023 0.000 0.917 5 T HN 0.167 nan 8.240 nan 0.000 0.487 6 L N 3.447 124.628 121.223 -0.069 0.000 2.380 6 L HA 0.318 4.658 4.340 0.000 0.000 0.273 6 L C 1.284 178.083 176.870 -0.119 0.000 1.138 6 L CA -0.709 54.064 54.840 -0.112 0.000 0.832 6 L CB 0.638 42.577 42.059 -0.200 0.000 1.124 6 L HN 0.677 nan 8.230 nan 0.000 0.454 7 S N 2.429 118.066 115.700 -0.105 0.000 2.584 7 S HA 0.115 4.585 4.470 0.000 0.000 0.270 7 S C 1.137 175.662 174.600 -0.124 0.000 1.346 7 S CA -0.494 57.651 58.200 -0.092 0.000 1.018 7 S CB 1.023 64.183 63.200 -0.066 0.000 0.899 7 S HN 0.784 nan 8.310 nan 0.000 0.542 8 R N 1.372 121.816 120.500 -0.094 0.000 2.081 8 R HA -0.051 4.289 4.340 0.000 0.000 0.235 8 R C 2.164 178.410 176.300 -0.090 0.000 1.131 8 R CA 1.407 57.450 56.100 -0.095 0.000 0.960 8 R CB -1.265 29.000 30.300 -0.057 0.000 0.856 8 R HN 0.688 nan 8.270 nan 0.000 0.436 9 A N 1.937 124.718 122.820 -0.066 0.000 1.908 9 A HA 0.071 4.391 4.320 0.000 0.000 0.218 9 A C 1.653 179.201 177.584 -0.060 0.000 1.181 9 A CA 1.204 53.212 52.037 -0.048 0.000 0.627 9 A CB -0.804 18.177 19.000 -0.033 0.000 0.818 9 A HN 0.645 nan 8.150 nan 0.000 0.445 13 K N 1.100 121.517 120.400 0.027 0.000 2.057 13 K HA -0.039 4.282 4.320 0.000 0.000 0.207 13 K C 1.864 178.507 176.600 0.072 0.000 1.049 13 K CA 1.666 57.977 56.287 0.040 0.000 0.931 13 K CB 0.107 32.620 32.500 0.022 0.000 0.714 13 K HN 0.069 nan 8.250 nan 0.000 0.440 14 V N 1.419 121.393 119.914 0.100 0.000 2.343 14 V HA -0.251 3.869 4.120 0.000 0.000 0.247 14 V C 2.232 178.411 176.094 0.142 0.000 1.051 14 V CA 1.712 64.086 62.300 0.123 0.000 1.036 14 V CB -0.328 31.624 31.823 0.215 0.000 0.654 14 V HN 0.329 nan 8.190 nan 0.000 0.451 15 I N -0.866 119.823 120.570 0.200 0.000 2.226 15 I HA -0.204 3.967 4.170 0.000 0.000 0.245 15 I C 2.829 179.087 176.117 0.236 0.000 1.100 15 I CA 1.349 62.794 61.300 0.241 0.000 1.374 15 I CB -0.394 37.733 38.000 0.212 0.000 1.057 15 I HN 0.171 nan 8.210 nan 0.000 0.413 16 R N 0.266 120.843 120.500 0.129 0.000 2.092 16 R HA -0.106 4.234 4.340 0.000 0.000 0.231 16 R C 2.286 178.656 176.300 0.116 0.000 1.119 16 R CA 1.707 57.864 56.100 0.094 0.000 0.970 16 R CB -0.739 29.592 30.300 0.052 0.000 0.864 16 R HN 0.338 nan 8.270 nan 0.000 0.440 17 T N 0.675 115.296 114.554 0.111 0.000 2.746 17 T HA -0.195 4.155 4.350 0.000 0.000 0.267 17 T C 1.494 176.266 174.700 0.120 0.000 1.039 17 T CA 1.534 63.690 62.100 0.094 0.000 1.142 17 T CB -0.460 68.454 68.868 0.077 0.000 0.866 17 T HN 0.305 nan 8.240 nan 0.000 0.444 18 Y N 1.090 121.399 120.300 0.015 0.000 2.097 18 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 18 Y C 2.073 177.942 175.900 -0.051 0.000 1.152 18 Y CA 0.917 58.999 58.100 -0.029 0.000 1.136 18 Y CB -0.949 37.454 38.460 -0.095 0.000 0.975 18 Y HN 0.220 nan 8.280 nan 0.000 0.498 19 Y N 0.970 121.039 120.300 -0.386 0.000 2.224 19 Y HA -0.217 4.333 4.550 0.000 0.000 0.289 19 Y C 2.370 178.083 175.900 -0.312 0.000 1.146 19 Y CA 1.820 59.620 58.100 -0.500 0.000 1.182 19 Y CB -0.700 37.588 38.460 -0.287 0.000 0.983 19 Y HN 0.200 nan 8.280 nan 0.000 0.524 20 D N -0.901 119.487 120.400 -0.019 0.000 2.104 20 D HA -0.167 4.474 4.640 0.000 0.000 0.194 20 D C 2.454 178.718 176.300 -0.061 0.000 0.994 20 D CA 1.610 55.596 54.000 -0.024 0.000 0.830 20 D CB -0.922 39.892 40.800 0.023 0.000 0.959 20 D HN 0.396 nan 8.370 nan 0.000 0.452 21 G N 0.120 108.888 108.800 -0.054 0.000 2.442 21 G HA2 -0.278 3.683 3.960 0.000 0.000 0.219 21 G HA3 -0.278 3.683 3.960 0.000 0.000 0.219 21 G C 1.946 176.792 174.900 -0.090 0.000 1.141 21 G CA 1.078 46.161 45.100 -0.028 0.000 0.763 21 G HN 0.322 nan 8.290 nan 0.000 0.554 22 C N 0.761 119.885 119.300 -0.293 0.000 2.413 22 C HA -0.080 4.381 4.460 0.000 0.000 0.277 22 C C 2.823 177.743 174.990 -0.117 0.000 1.228 22 C CA 1.020 59.784 59.018 -0.424 0.000 1.731 22 C CB -0.922 26.093 27.740 -1.209 0.000 2.042 22 C HN 0.445 nan 8.230 nan 0.000 0.468 23 N N 0.740 119.360 118.700 -0.133 0.000 2.223 23 N HA -0.103 4.637 4.740 0.000 0.000 0.185 23 N C 1.437 176.944 175.510 -0.006 0.000 1.016 23 N CA 1.083 54.071 53.050 -0.103 0.000 0.863 23 N CB -0.495 37.750 38.487 -0.403 0.000 0.983 23 N HN 0.660 nan 8.380 nan 0.000 0.429 24 E N 0.242 120.440 120.200 -0.002 0.000 2.489 24 E HA 0.244 4.595 4.350 0.000 0.000 0.193 24 E C 0.282 176.910 176.600 0.048 0.000 1.057 24 E CA 0.173 56.593 56.400 0.033 0.000 0.866 24 E CB 0.101 29.819 29.700 0.029 0.000 0.916 24 E HN 0.251 nan 8.360 nan 0.000 0.500 25 A N 2.398 125.252 122.820 0.056 0.000 2.745 25 A HA -0.207 4.113 4.320 0.000 0.000 0.296 25 A C -0.000 177.621 177.584 0.063 0.000 1.500 25 A CA 1.043 53.123 52.037 0.072 0.000 0.766 25 A CB -1.687 17.358 19.000 0.074 0.000 1.030 25 A HN 0.307 nan 8.150 nan 0.000 0.489 26 D N -0.270 120.165 120.400 0.058 0.000 2.473 26 D HA 0.430 5.070 4.640 0.000 0.000 0.226 26 D C 1.111 177.456 176.300 0.074 0.000 1.089 26 D CA -0.250 53.785 54.000 0.058 0.000 0.883 26 D CB 0.374 41.204 40.800 0.049 0.000 1.029 26 D HN 0.544 nan 8.370 nan 0.000 0.517 27 E N 1.927 122.172 120.200 0.075 0.000 2.077 27 E HA -0.192 4.158 4.350 0.000 0.000 0.193 27 E C 1.835 178.484 176.600 0.081 0.000 0.989 27 E CA 1.278 57.727 56.400 0.083 0.000 0.800 27 E CB 0.152 29.894 29.700 0.070 0.000 0.746 27 E HN 0.574 nan 8.360 nan 0.000 0.452 28 A N 1.731 124.589 122.820 0.063 0.000 1.908 28 A HA -0.180 4.141 4.320 0.000 0.000 0.218 28 A C 1.541 179.170 177.584 0.075 0.000 1.181 28 A CA 1.007 53.079 52.037 0.058 0.000 0.627 28 A CB -0.342 18.683 19.000 0.042 0.000 0.818 28 A HN 0.079 nan 8.150 nan 0.000 0.445 32 A N -0.115 122.781 122.820 0.125 0.000 2.172 32 A HA -0.095 4.225 4.320 0.000 0.000 0.216 32 A C 1.863 179.466 177.584 0.032 0.000 1.154 32 A CA 1.477 53.558 52.037 0.074 0.000 0.701 32 A CB -0.878 18.156 19.000 0.057 0.000 0.789 32 A HN 0.601 nan 8.150 nan 0.000 0.465 33 C N -1.523 117.769 119.300 -0.014 0.000 2.696 33 C HA 0.397 4.857 4.460 0.000 0.000 0.264 33 C C 0.226 174.923 174.990 -0.488 0.000 1.288 33 C CA -0.449 58.423 59.018 -0.243 0.000 1.717 33 C CB -1.765 25.741 27.740 -0.390 0.000 1.893 33 C HN 0.447 nan 8.230 nan 0.000 0.577 34 F N -0.154 119.745 119.950 -0.085 0.000 2.561 34 F HA 0.507 5.034 4.527 0.000 0.000 0.321 34 F C 0.305 176.062 175.800 -0.072 0.000 1.065 34 F CA -1.095 56.832 58.000 -0.122 0.000 0.934 34 F CB 0.768 39.684 39.000 -0.140 0.000 1.215 34 F HN -0.150 nan 8.300 nan 0.000 0.471 35 V N 0.612 120.607 119.914 0.136 0.000 2.843 35 V HA 0.153 4.273 4.120 0.000 0.000 0.305 35 V C -2.065 174.070 176.094 0.069 0.000 1.065 35 V CA -1.036 61.310 62.300 0.077 0.000 1.116 35 V CB 0.518 32.368 31.823 0.046 0.000 0.968 35 V HN 0.628 nan 8.190 nan 0.000 0.487 36 P HA -0.161 nan 4.420 nan 0.000 0.216 36 P C 1.192 178.468 177.300 -0.040 0.000 1.150 36 P CA 1.693 64.791 63.100 -0.004 0.000 0.843 36 P CB 0.010 31.705 31.700 -0.007 0.000 0.787 37 E N -0.432 119.749 120.200 -0.031 0.000 2.476 37 E HA 0.132 4.482 4.350 0.000 0.000 0.191 37 E C 0.411 176.970 176.600 -0.069 0.000 1.064 37 E CA -0.213 56.157 56.400 -0.050 0.000 0.866 37 E CB -0.684 28.997 29.700 -0.031 0.000 0.952 37 E HN 0.011 nan 8.360 nan 0.000 0.492 38 A N 0.916 123.691 122.820 -0.076 0.000 2.520 38 A HA 0.286 4.606 4.320 0.000 0.000 0.235 38 A C 0.100 177.570 177.584 -0.190 0.000 1.065 38 A CA -0.171 51.809 52.037 -0.096 0.000 0.764 38 A CB 0.509 19.475 19.000 -0.057 0.000 1.002 38 A HN 0.126 nan 8.150 nan 0.000 0.502 39 V N 3.365 123.173 119.914 -0.175 0.000 2.604 39 V HA 0.325 4.445 4.120 0.000 0.000 0.305 39 V C -0.252 175.633 176.094 -0.348 0.000 1.043 39 V CA -0.621 61.499 62.300 -0.299 0.000 0.888 39 V CB 1.652 33.243 31.823 -0.387 0.000 0.995 39 V HN 0.960 nan 8.190 nan 0.000 0.429 40 H N 3.653 122.426 119.070 -0.496 0.000 2.476 40 H HA 0.535 5.091 4.556 0.000 0.000 0.328 40 H C -1.553 173.243 175.328 -0.886 0.000 1.073 40 H CA -0.423 55.285 56.048 -0.565 0.000 1.229 40 H CB 1.105 30.588 29.762 -0.464 0.000 1.432 40 H HN 0.571 nan 8.280 nan 0.000 0.477 41 Y N 4.010 124.082 120.300 -0.380 0.000 2.496 41 Y HA 0.402 4.953 4.550 0.000 0.000 0.331 41 Y C -0.408 175.013 175.900 -0.799 0.000 1.140 41 Y CA -0.498 57.350 58.100 -0.420 0.000 1.166 41 Y CB 1.289 39.601 38.460 -0.247 0.000 1.249 41 Y HN 0.412 nan 8.280 nan 0.000 0.479 42 F N -0.032 119.908 119.950 -0.016 0.000 2.664 42 F HA 0.550 5.077 4.527 0.000 0.000 0.317 42 F C -2.548 173.100 175.800 -0.253 0.000 1.108 42 F CA -2.828 55.058 58.000 -0.190 0.000 0.957 42 F CB 1.057 39.939 39.000 -0.197 0.000 1.365 42 F HN 0.218 nan 8.300 nan 0.000 0.475 43 P HA 0.096 nan 4.420 nan 0.000 0.265 43 P C -0.857 176.418 177.300 -0.042 0.000 1.187 43 P CA -0.064 62.933 63.100 -0.172 0.000 0.766 43 P CB 0.272 31.787 31.700 -0.308 0.000 0.820 44 A N 2.962 125.788 122.820 0.010 0.000 2.511 44 A HA 0.492 4.812 4.320 0.000 0.000 0.242 44 A C 0.960 178.553 177.584 0.015 0.000 1.069 44 A CA 1.081 53.142 52.037 0.041 0.000 0.763 44 A CB -1.178 17.858 19.000 0.061 0.000 1.001 44 A HN 0.861 nan 8.150 nan 0.000 0.498 48 G N 0.093 108.977 108.800 0.139 0.000 2.175 48 G HA2 0.104 4.064 3.960 0.000 0.000 0.265 48 G HA3 0.104 4.064 3.960 0.000 0.000 0.265 48 G C 0.839 175.810 174.900 0.118 0.000 0.979 48 G CA 0.985 46.151 45.100 0.110 0.000 0.663 48 G HN 1.634 nan 8.290 nan 0.000 0.533 49 G N -1.613 107.274 108.800 0.144 0.000 2.316 49 G HA2 0.544 4.504 3.960 0.000 0.000 0.349 49 G HA3 0.544 4.504 3.960 0.000 0.000 0.349 49 G C 0.176 175.208 174.900 0.220 0.000 1.274 49 G CA 0.825 46.020 45.100 0.158 0.000 1.018 49 G HN 2.043 nan 8.290 nan 0.000 0.486 50 A N -0.687 122.232 122.820 0.166 0.000 2.346 50 A HA 0.662 4.982 4.320 0.000 0.000 0.252 50 A C -0.433 177.289 177.584 0.231 0.000 1.089 50 A CA 0.102 52.179 52.037 0.067 0.000 0.797 50 A CB 0.027 18.905 19.000 -0.203 0.000 1.047 50 A HN 1.136 nan 8.150 nan 0.000 0.494 51 F N 0.647 120.556 119.950 -0.069 0.000 2.361 51 F HA 0.388 4.915 4.527 0.000 0.000 0.364 51 F C 0.765 176.424 175.800 -0.237 0.000 1.120 51 F CA -0.587 57.320 58.000 -0.155 0.000 1.102 51 F CB 0.899 39.776 39.000 -0.206 0.000 1.183 51 F HN 0.461 nan 8.300 nan 0.000 0.476 52 R N 1.997 122.474 120.500 -0.037 0.000 2.230 52 R HA 0.591 4.932 4.340 0.000 0.000 0.337 52 R C 0.197 176.417 176.300 -0.134 0.000 1.063 52 R CA -0.517 55.519 56.100 -0.108 0.000 0.935 52 R CB 0.872 31.123 30.300 -0.081 0.000 1.121 52 R HN 0.863 nan 8.270 nan 0.000 0.486 53 G N 1.081 109.779 108.800 -0.170 0.000 2.770 53 G HA2 -0.049 3.911 3.960 0.000 0.000 0.686 53 G HA3 -0.049 3.911 3.960 0.000 0.000 0.686 53 G C 0.461 175.203 174.900 -0.262 0.000 1.180 53 G CA -0.502 44.490 45.100 -0.179 0.000 0.767 53 G HN 0.537 nan 8.290 nan 0.000 0.646 54 A N 1.096 123.752 122.820 -0.272 0.000 1.917 54 A HA 0.207 4.527 4.320 0.000 0.000 0.219 54 A C 2.942 180.380 177.584 -0.243 0.000 1.182 54 A CA 3.477 55.295 52.037 -0.365 0.000 0.633 54 A CB -0.801 18.122 19.000 -0.128 0.000 0.819 54 A HN 2.536 nan 8.150 nan 0.000 0.448 55 A N -1.414 121.312 122.820 -0.157 0.000 1.972 55 A HA -0.147 4.173 4.320 0.000 0.000 0.219 55 A C 2.084 179.572 177.584 -0.160 0.000 1.169 55 A CA 1.936 53.899 52.037 -0.124 0.000 0.635 55 A CB -0.401 18.532 19.000 -0.112 0.000 0.810 55 A HN 0.513 nan 8.150 nan 0.000 0.446 56 Q N -0.142 119.529 119.800 -0.214 0.000 2.083 56 Q HA 0.054 4.394 4.340 0.000 0.000 0.198 56 Q C 1.918 177.653 176.000 -0.442 0.000 0.969 56 Q CA 1.279 56.910 55.803 -0.285 0.000 0.838 56 Q CB -0.454 28.120 28.738 -0.275 0.000 0.900 56 Q HN 0.738 nan 8.270 nan 0.000 0.436 57 I N 0.236 120.568 120.570 -0.397 0.000 2.163 57 I HA -0.336 3.835 4.170 0.000 0.000 0.243 57 I C 2.144 178.007 176.117 -0.423 0.000 1.085 57 I CA 1.279 62.315 61.300 -0.441 0.000 1.347 57 I CB -0.484 37.271 38.000 -0.408 0.000 1.044 57 I HN 0.179 nan 8.210 nan 0.000 0.408 58 A N -0.086 122.625 122.820 -0.181 0.000 1.902 58 A HA -0.303 4.017 4.320 0.000 0.000 0.217 58 A C 2.208 179.779 177.584 -0.022 0.000 1.181 58 A CA 2.128 54.163 52.037 -0.003 0.000 0.623 58 A CB -0.966 18.067 19.000 0.055 0.000 0.818 58 A HN 0.521 nan 8.150 nan 0.000 0.443 59 H N -0.171 118.778 119.070 -0.202 0.000 2.353 59 H HA -0.019 4.537 4.556 0.000 0.000 0.300 59 H C 2.203 177.387 175.328 -0.241 0.000 1.090 59 H CA 2.033 57.967 56.048 -0.190 0.000 1.327 59 H CB -0.101 29.533 29.762 -0.213 0.000 1.383 59 H HN 0.452 nan 8.280 nan 0.000 0.508 60 R N -1.008 119.195 120.500 -0.494 0.000 2.090 60 R HA -0.105 4.235 4.340 0.000 0.000 0.228 60 R C 2.296 178.412 176.300 -0.307 0.000 1.110 60 R CA 1.528 57.231 56.100 -0.661 0.000 0.973 60 R CB -0.378 29.152 30.300 -1.283 0.000 0.869 60 R HN 0.471 nan 8.270 nan 0.000 0.440 61 W N 0.605 121.805 121.300 -0.167 0.000 2.418 61 W HA -0.033 4.627 4.660 -0.000 0.000 0.292 61 W C 2.445 178.949 176.519 -0.024 0.000 1.213 61 W CA -0.155 57.155 57.345 -0.059 0.000 1.283 61 W CB -0.043 29.308 29.460 -0.181 0.000 1.119 61 W HN 0.081 nan 8.180 nan 0.000 0.542 62 R N 1.060 121.639 120.500 0.131 0.000 2.091 62 R HA -0.184 4.156 4.340 0.000 0.000 0.238 62 R C 2.232 178.534 176.300 0.004 0.000 1.136 62 R CA 2.319 58.458 56.100 0.065 0.000 0.959 62 R CB -0.782 29.532 30.300 0.023 0.000 0.856 62 R HN 0.201 nan 8.270 nan 0.000 0.437 63 T N -1.930 112.552 114.554 -0.119 0.000 2.867 63 T HA 0.022 4.372 4.350 0.000 0.000 0.268 63 T C 2.001 176.693 174.700 -0.012 0.000 1.057 63 T CA 0.969 62.993 62.100 -0.127 0.000 1.136 63 T CB -0.251 68.463 68.868 -0.256 0.000 0.874 63 T HN 0.324 nan 8.240 nan 0.000 0.466 64 A N 1.261 124.131 122.820 0.083 0.000 1.902 64 A HA 0.070 4.390 4.320 0.000 0.000 0.217 64 A C 2.644 180.294 177.584 0.110 0.000 1.181 64 A CA 1.620 53.748 52.037 0.153 0.000 0.623 64 A CB -1.151 18.065 19.000 0.360 0.000 0.818 64 A HN 0.414 nan 8.150 nan 0.000 0.443 65 V N 0.179 120.175 119.914 0.137 0.000 2.332 65 V HA -0.293 3.827 4.120 0.000 0.000 0.248 65 V C 2.424 178.551 176.094 0.054 0.000 1.055 65 V CA 2.397 64.749 62.300 0.088 0.000 1.038 65 V CB -0.873 31.026 31.823 0.126 0.000 0.651 65 V HN 0.651 nan 8.190 nan 0.000 0.450 66 E N 0.158 120.384 120.200 0.043 0.000 2.072 66 E HA -0.181 4.169 4.350 0.000 0.000 0.191 66 E C 2.314 178.924 176.600 0.016 0.000 0.985 66 E CA 1.883 58.297 56.400 0.024 0.000 0.801 66 E CB -0.212 29.493 29.700 0.008 0.000 0.750 66 E HN 0.826 nan 8.360 nan 0.000 0.452 67 T N -1.575 112.988 114.554 0.014 0.000 3.010 67 T HA 0.091 4.441 4.350 0.000 0.000 0.252 67 T C 1.799 176.507 174.700 0.014 0.000 1.047 67 T CA 0.215 62.321 62.100 0.010 0.000 1.140 67 T CB -0.031 68.839 68.868 0.003 0.000 0.885 67 T HN 0.021 nan 8.240 nan 0.000 0.464 68 L N 0.329 121.565 121.223 0.022 0.000 2.590 68 L HA 0.457 4.797 4.340 0.000 0.000 0.227 68 L C 1.933 178.807 176.870 0.006 0.000 1.099 68 L CA 0.295 55.143 54.840 0.013 0.000 0.872 68 L CB -0.210 41.863 42.059 0.024 0.000 1.088 68 L HN 0.555 nan 8.230 nan 0.000 0.479 69 G N 0.699 109.507 108.800 0.014 0.000 2.160 69 G HA2 -0.280 3.680 3.960 0.000 0.000 0.251 69 G HA3 -0.280 3.680 3.960 0.000 0.000 0.251 69 G C 0.285 175.190 174.900 0.007 0.000 1.008 69 G CA 0.359 45.471 45.100 0.020 0.000 0.724 69 G HN 0.302 nan 8.290 nan 0.000 0.514 70 S N -0.621 115.042 115.700 -0.062 0.000 2.573 70 S HA 0.317 4.787 4.470 0.000 0.000 0.297 70 S C -0.266 174.150 174.600 -0.305 0.000 1.280 70 S CA 0.483 58.510 58.200 -0.290 0.000 1.061 70 S CB 0.788 63.596 63.200 -0.653 0.000 0.812 70 S HN 0.688 nan 8.310 nan 0.000 0.500 71 Y N 2.418 122.472 120.300 -0.410 0.000 2.396 71 Y HA 0.432 4.982 4.550 0.000 0.000 0.332 71 Y C -1.271 174.582 175.900 -0.080 0.000 1.034 71 Y CA -0.886 57.136 58.100 -0.129 0.000 1.057 71 Y CB 0.922 39.395 38.460 0.022 0.000 1.220 71 Y HN 0.655 nan 8.280 nan 0.000 0.440 72 W N 4.677 125.923 121.300 -0.091 0.000 2.570 72 W HA 0.532 5.192 4.660 0.000 0.000 0.337 72 W C -0.519 176.145 176.519 0.242 0.000 1.067 72 W CA -0.732 56.654 57.345 0.069 0.000 1.229 72 W CB 2.271 31.591 29.460 -0.233 0.000 1.355 72 W HN 0.568 nan 8.180 nan 0.000 0.555 73 T N -0.243 114.673 114.554 0.602 0.000 2.887 73 T HA 0.631 4.981 4.350 0.000 0.000 0.288 73 T C -0.676 174.228 174.700 0.340 0.000 1.021 73 T CA -0.758 61.615 62.100 0.456 0.000 1.000 73 T CB 1.832 70.980 68.868 0.466 0.000 1.034 73 T HN 0.246 nan 8.240 nan 0.000 0.467 74 I N 3.031 123.670 120.570 0.115 0.000 2.301 74 I HA 0.232 4.403 4.170 0.000 0.000 0.292 74 I C 0.199 176.354 176.117 0.063 0.000 1.046 74 I CA -0.544 60.734 61.300 -0.036 0.000 1.282 74 I CB 0.972 38.829 38.000 -0.237 0.000 1.409 74 I HN 0.737 nan 8.210 nan 0.000 0.484 75 D N 5.034 125.491 120.400 0.095 0.000 2.324 75 D HA 0.221 4.861 4.640 0.000 0.000 0.212 75 D C 0.525 176.853 176.300 0.046 0.000 0.984 75 D CA 0.548 54.595 54.000 0.079 0.000 0.885 75 D CB 0.727 41.574 40.800 0.079 0.000 0.996 75 D HN 0.544 nan 8.370 nan 0.000 0.505 76 A N 0.294 123.137 122.820 0.039 0.000 2.574 76 A HA 0.608 4.928 4.320 0.000 0.000 0.297 76 A C -2.040 175.563 177.584 0.031 0.000 1.062 76 A CA -0.568 51.486 52.037 0.029 0.000 0.686 76 A CB 1.755 20.769 19.000 0.023 0.000 1.285 76 A HN 0.035 nan 8.150 nan 0.000 0.403 77 L N 2.087 123.325 121.223 0.026 0.000 2.441 77 L HA 0.700 5.040 4.340 0.000 0.000 0.270 77 L C -1.548 175.342 176.870 0.034 0.000 0.973 77 L CA -0.339 54.519 54.840 0.030 0.000 0.842 77 L CB 1.878 43.944 42.059 0.011 0.000 1.239 77 L HN 0.479 nan 8.230 nan 0.000 0.406 78 V N 6.715 126.658 119.914 0.048 0.000 2.378 78 V HA 0.548 4.668 4.120 0.000 0.000 0.288 78 V C -0.064 176.059 176.094 0.049 0.000 1.016 78 V CA -0.341 61.983 62.300 0.040 0.000 0.840 78 V CB 1.495 33.343 31.823 0.042 0.000 0.994 78 V HN 0.603 nan 8.190 nan 0.000 0.431 79 I N 3.883 124.470 120.570 0.029 0.000 2.436 79 I HA 0.454 4.625 4.170 0.000 0.000 0.289 79 I C -0.838 175.282 176.117 0.005 0.000 1.010 79 I CA -0.329 60.983 61.300 0.020 0.000 1.098 79 I CB 2.101 40.097 38.000 -0.007 0.000 1.266 79 I HN 0.478 nan 8.210 nan 0.000 0.434 80 D N 5.324 125.730 120.400 0.010 0.000 2.461 80 D HA 0.404 5.044 4.640 0.000 0.000 0.240 80 D C 0.634 176.925 176.300 -0.015 0.000 1.094 80 D CA -0.348 53.655 54.000 0.004 0.000 0.868 80 D CB 1.973 42.786 40.800 0.022 0.000 1.062 80 D HN 0.642 nan 8.370 nan 0.000 0.530 81 A N 3.447 126.249 122.820 -0.031 0.000 2.119 81 A HA -0.109 4.211 4.320 0.000 0.000 0.217 81 A C 1.795 179.364 177.584 -0.025 0.000 1.153 81 A CA 0.941 52.952 52.037 -0.045 0.000 0.692 81 A CB -0.083 18.887 19.000 -0.049 0.000 0.799 81 A HN 0.510 nan 8.150 nan 0.000 0.458 82 E N 0.343 120.536 120.200 -0.011 0.000 2.107 82 E HA -0.123 4.227 4.350 0.000 0.000 0.191 82 E C 1.915 178.517 176.600 0.005 0.000 0.982 82 E CA 2.006 58.403 56.400 -0.004 0.000 0.809 82 E CB -0.262 29.438 29.700 -0.001 0.000 0.756 82 E HN 0.595 nan 8.360 nan 0.000 0.459 83 T N -3.090 111.472 114.554 0.013 0.000 3.040 83 T HA 0.491 4.841 4.350 0.000 0.000 0.250 83 T C 0.888 175.618 174.700 0.049 0.000 1.058 83 T CA 0.320 62.438 62.100 0.031 0.000 0.988 83 T CB 0.074 68.965 68.868 0.038 0.000 0.993 83 T HN 0.392 nan 8.240 nan 0.000 0.519 84 A N 0.755 123.593 122.820 0.030 0.000 2.739 84 A HA -0.133 4.187 4.320 0.000 0.000 0.296 84 A C 0.024 177.707 177.584 0.165 0.000 1.488 84 A CA 1.005 53.066 52.037 0.039 0.000 0.746 84 A CB -2.355 16.677 19.000 0.053 0.000 1.047 84 A HN 0.761 nan 8.150 nan 0.000 0.477 85 E N -1.281 119.006 120.200 0.145 0.000 2.393 85 E HA 0.796 5.146 4.350 0.000 0.000 0.273 85 E C -0.137 176.576 176.600 0.188 0.000 0.918 85 E CA -0.252 56.276 56.400 0.212 0.000 0.773 85 E CB 2.240 32.022 29.700 0.137 0.000 1.275 85 E HN 1.271 nan 8.360 nan 0.000 0.451 86 A N 0.661 123.618 122.820 0.228 0.000 2.532 86 A HA 0.918 5.238 4.320 0.000 0.000 0.290 86 A C -1.602 176.076 177.584 0.157 0.000 1.143 86 A CA -0.429 51.718 52.037 0.184 0.000 0.728 86 A CB 1.876 21.025 19.000 0.247 0.000 1.317 86 A HN 0.564 nan 8.150 nan 0.000 0.414 87 A N 0.257 123.159 122.820 0.136 0.000 2.449 87 A HA 0.795 5.115 4.320 0.000 0.000 0.302 87 A C -1.140 176.535 177.584 0.150 0.000 1.048 87 A CA -0.350 51.775 52.037 0.147 0.000 0.708 87 A CB 0.863 19.929 19.000 0.111 0.000 1.274 87 A HN 0.804 nan 8.150 nan 0.000 0.410 88 I N 1.157 121.854 120.570 0.212 0.000 2.466 88 I HA 0.353 4.523 4.170 0.000 0.000 0.289 88 I C -0.153 176.118 176.117 0.256 0.000 1.026 88 I CA -0.313 61.120 61.300 0.223 0.000 1.078 88 I CB 2.139 40.311 38.000 0.288 0.000 1.249 88 I HN 0.808 nan 8.210 nan 0.000 0.429 89 E N 7.527 127.806 120.200 0.131 0.000 2.174 89 E HA 0.329 4.679 4.350 0.000 0.000 0.282 89 E C -1.520 175.143 176.600 0.104 0.000 0.992 89 E CA -0.626 55.780 56.400 0.010 0.000 0.803 89 E CB 1.249 30.934 29.700 -0.024 0.000 1.090 89 E HN 0.590 nan 8.360 nan 0.000 0.396 90 W N 2.269 123.665 121.300 0.161 0.000 3.032 90 W HA 0.591 5.251 4.660 0.000 0.000 0.341 90 W C -1.480 175.135 176.519 0.160 0.000 1.202 90 W CA -1.018 56.449 57.345 0.202 0.000 1.132 90 W CB 0.946 30.622 29.460 0.362 0.000 1.465 90 W HN 0.208 nan 8.180 nan 0.000 0.576 91 T N 1.025 115.933 114.554 0.590 0.000 2.881 91 T HA 0.237 4.587 4.350 0.000 0.000 0.290 91 T C -1.273 173.647 174.700 0.368 0.000 1.000 91 T CA -0.467 61.796 62.100 0.271 0.000 0.978 91 T CB 1.443 70.190 68.868 -0.202 0.000 0.997 91 T HN 0.501 nan 8.240 nan 0.000 0.443 92 H N 2.921 122.067 119.070 0.127 0.000 2.661 92 H HA 0.439 4.995 4.556 0.000 0.000 0.290 92 H C -1.059 174.041 175.328 -0.381 0.000 1.082 92 H CA -1.040 54.836 56.048 -0.286 0.000 1.234 92 H CB 0.148 29.832 29.762 -0.129 0.000 1.387 92 H HN 0.399 nan 8.280 nan 0.000 0.476 93 F N 4.479 124.435 119.950 0.010 0.000 2.413 93 F HA 0.187 4.714 4.527 0.000 0.000 0.359 93 F C 0.558 176.289 175.800 -0.115 0.000 1.122 93 F CA -0.554 57.423 58.000 -0.039 0.000 1.160 93 F CB 0.912 39.919 39.000 0.012 0.000 1.146 93 F HN 0.429 nan 8.300 nan 0.000 0.514 94 K N 3.119 123.481 120.400 -0.063 0.000 2.222 94 K HA 0.114 4.434 4.320 0.000 0.000 0.243 94 K C 1.135 177.728 176.600 -0.011 0.000 1.160 94 K CA -0.087 56.130 56.287 -0.115 0.000 1.090 94 K CB 0.185 32.552 32.500 -0.221 0.000 1.694 94 K HN 0.650 nan 8.250 nan 0.000 0.361 95 T N 0.821 115.391 114.554 0.028 0.000 2.665 95 T HA -0.170 4.180 4.350 0.000 0.000 0.268 95 T C 1.386 176.085 174.700 -0.002 0.000 1.035 95 T CA 1.457 63.569 62.100 0.019 0.000 1.151 95 T CB -0.097 68.771 68.868 0.001 0.000 0.862 95 T HN 0.439 nan 8.240 nan 0.000 0.438 96 N N 1.137 119.834 118.700 -0.005 0.000 2.512 96 N HA -0.000 4.740 4.740 0.000 0.000 0.183 96 N C 1.635 177.140 175.510 -0.009 0.000 1.073 96 N CA 0.542 53.588 53.050 -0.007 0.000 0.911 96 N CB -0.121 38.364 38.487 -0.003 0.000 0.964 96 N HN 0.575 nan 8.380 nan 0.000 0.447 97 Q N -0.206 119.586 119.800 -0.013 0.000 2.282 97 Q HA 0.038 4.378 4.340 0.000 0.000 0.206 97 Q C -0.602 175.391 176.000 -0.012 0.000 0.878 97 Q CA -0.177 55.617 55.803 -0.015 0.000 0.944 97 Q CB 0.474 29.197 28.738 -0.026 0.000 1.100 97 Q HN 0.078 nan 8.270 nan 0.000 0.509 98 D N 1.490 121.888 120.400 -0.004 0.000 2.689 98 D HA -0.163 4.477 4.640 0.000 0.000 0.237 98 D C -1.106 175.198 176.300 0.008 0.000 1.148 98 D CA 1.061 55.065 54.000 0.007 0.000 0.656 98 D CB -0.626 40.174 40.800 0.001 0.000 1.050 98 D HN 0.161 nan 8.370 nan 0.000 0.426 99 K N -0.807 119.592 120.400 -0.002 0.000 2.385 99 K HA 0.738 5.058 4.320 0.000 0.000 0.248 99 K C -0.725 175.853 176.600 -0.037 0.000 0.955 99 K CA -1.093 55.176 56.287 -0.029 0.000 0.816 99 K CB 2.628 35.088 32.500 -0.068 0.000 1.250 99 K HN -0.104 nan 8.250 nan 0.000 0.434 100 V N 2.851 122.725 119.914 -0.066 0.000 2.531 100 V HA 0.399 4.519 4.120 0.000 0.000 0.301 100 V C -1.318 174.672 176.094 -0.174 0.000 1.034 100 V CA -0.927 61.288 62.300 -0.142 0.000 0.865 100 V CB 1.602 33.364 31.823 -0.102 0.000 0.995 100 V HN 0.532 nan 8.190 nan 0.000 0.424 101 L N 6.224 127.324 121.223 -0.204 0.000 2.376 101 L HA 0.690 5.030 4.340 0.000 0.000 0.275 101 L C -0.229 176.602 176.870 -0.065 0.000 0.987 101 L CA -0.096 54.659 54.840 -0.142 0.000 0.828 101 L CB 1.448 43.408 42.059 -0.164 0.000 1.249 101 L HN 0.611 nan 8.230 nan 0.000 0.409 102 R N 3.155 123.542 120.500 -0.188 0.000 2.720 102 R HA 0.945 5.285 4.340 0.000 0.000 0.272 102 R C -0.340 175.554 176.300 -0.677 0.000 0.991 102 R CA -0.623 55.261 56.100 -0.360 0.000 1.010 102 R CB 1.926 32.074 30.300 -0.253 0.000 1.141 102 R HN 0.875 nan 8.270 nan 0.000 0.494 103 G N -0.560 107.451 108.800 -1.316 0.000 2.490 103 G HA2 0.610 4.570 3.960 0.000 0.000 0.308 103 G HA3 0.610 4.570 3.960 0.000 0.000 0.308 103 G C -2.016 172.196 174.900 -1.147 0.000 1.286 103 G CA -0.230 44.170 45.100 -1.166 0.000 0.825 103 G HN 0.685 nan 8.290 nan 0.000 0.479 104 A N -0.535 122.077 122.820 -0.347 0.000 2.572 104 A HA 0.897 5.217 4.320 0.000 0.000 0.295 104 A C -0.872 177.056 177.584 0.574 0.000 1.072 104 A CA -0.137 51.919 52.037 0.033 0.000 0.691 104 A CB 1.867 20.893 19.000 0.043 0.000 1.291 104 A HN 1.273 nan 8.150 nan 0.000 0.404 105 E N 0.045 120.602 120.200 0.593 0.000 2.356 105 E HA 0.578 4.928 4.350 0.000 0.000 0.275 105 E C -1.307 175.506 176.600 0.356 0.000 0.904 105 E CA -0.742 55.986 56.400 0.545 0.000 0.757 105 E CB 1.592 31.611 29.700 0.531 0.000 1.232 105 E HN 0.514 nan 8.360 nan 0.000 0.442 106 C N 1.850 121.332 119.300 0.303 0.000 2.388 106 C HA 0.579 5.039 4.460 0.000 0.000 0.362 106 C C -0.107 174.952 174.990 0.116 0.000 1.266 106 C CA -0.420 58.718 59.018 0.199 0.000 2.028 106 C CB 0.427 28.289 27.740 0.203 0.000 2.440 106 C HN 0.490 nan 8.230 nan 0.000 0.547 107 V N 3.867 123.840 119.914 0.098 0.000 2.444 107 V HA 0.364 4.484 4.120 0.000 0.000 0.294 107 V C -0.226 175.883 176.094 0.025 0.000 1.022 107 V CA -0.428 61.877 62.300 0.008 0.000 0.850 107 V CB 1.463 33.286 31.823 0.001 0.000 0.992 107 V HN 0.859 nan 8.190 nan 0.000 0.426 108 E N 3.760 123.939 120.200 -0.035 0.000 2.191 108 E HA 0.532 4.883 4.350 0.000 0.000 0.278 108 E C -1.370 175.162 176.600 -0.114 0.000 0.972 108 E CA -0.467 55.949 56.400 0.027 0.000 0.804 108 E CB 1.946 31.681 29.700 0.058 0.000 1.110 108 E HN 0.481 nan 8.360 nan 0.000 0.394 109 F N 1.194 121.153 119.950 0.014 0.000 2.397 109 F HA 0.116 4.643 4.527 0.000 0.000 0.331 109 F C 0.657 176.464 175.800 0.011 0.000 1.090 109 F CA -0.715 57.285 58.000 0.000 0.000 1.065 109 F CB 0.989 39.984 39.000 -0.009 0.000 1.184 109 F HN 0.351 nan 8.300 nan 0.000 0.499 110 D N 1.987 122.484 120.400 0.161 0.000 2.352 110 D HA 0.180 4.820 4.640 0.000 0.000 0.245 110 D C 1.029 177.411 176.300 0.137 0.000 1.224 110 D CA -0.019 54.050 54.000 0.115 0.000 0.879 110 D CB 0.649 41.492 40.800 0.071 0.000 1.057 110 D HN 0.446 nan 8.370 nan 0.000 0.491 111 R N 2.989 123.552 120.500 0.106 0.000 2.120 111 R HA -0.082 4.259 4.340 0.000 0.000 0.234 111 R C 1.842 178.172 176.300 0.051 0.000 1.123 111 R CA 1.251 57.393 56.100 0.071 0.000 0.975 111 R CB -0.076 30.253 30.300 0.048 0.000 0.866 111 R HN 0.491 nan 8.270 nan 0.000 0.446 112 A N 0.437 123.286 122.820 0.048 0.000 2.119 112 A HA -0.092 4.228 4.320 0.000 0.000 0.217 112 A C 1.953 179.559 177.584 0.037 0.000 1.153 112 A CA 1.556 53.614 52.037 0.035 0.000 0.692 112 A CB -0.055 18.963 19.000 0.030 0.000 0.799 112 A HN 0.402 nan 8.150 nan 0.000 0.458 113 S N -3.849 111.882 115.700 0.051 0.000 2.593 113 S HA 0.425 4.895 4.470 0.000 0.000 0.235 113 S C 1.333 175.971 174.600 0.064 0.000 1.059 113 S CA 1.143 59.373 58.200 0.049 0.000 0.953 113 S CB 0.067 63.295 63.200 0.047 0.000 0.897 113 S HN 1.846 nan 8.310 nan 0.000 0.507 114 G N 1.416 110.275 108.800 0.098 0.000 2.136 114 G HA2 -0.183 3.777 3.960 0.000 0.000 0.242 114 G HA3 -0.183 3.777 3.960 0.000 0.000 0.242 114 G C -0.160 174.886 174.900 0.245 0.000 0.989 114 G CA 0.517 45.693 45.100 0.127 0.000 0.682 114 G HN 0.561 nan 8.290 nan 0.000 0.522 115 L N -0.314 121.029 121.223 0.199 0.000 2.304 115 L HA 0.663 5.003 4.340 0.000 0.000 0.268 115 L C 1.010 177.817 176.870 -0.105 0.000 1.010 115 L CA -1.517 53.368 54.840 0.074 0.000 0.813 115 L CB 1.442 43.504 42.059 0.005 0.000 1.315 115 L HN -0.023 nan 8.230 nan 0.000 0.445 116 I N 1.229 121.531 120.570 -0.447 0.000 2.556 116 I HA 0.056 4.226 4.170 0.000 0.000 0.284 116 I C 1.241 177.253 176.117 -0.175 0.000 1.114 116 I CA 0.248 61.166 61.300 -0.637 0.000 1.418 116 I CB 0.782 38.252 38.000 -0.883 0.000 1.394 116 I HN 0.714 nan 8.210 nan 0.000 0.552 117 R N 4.502 124.922 120.500 -0.134 0.000 2.279 117 R HA 0.357 4.697 4.340 0.000 0.000 0.195 117 R C 0.221 176.527 176.300 0.009 0.000 0.905 117 R CA -0.079 56.017 56.100 -0.006 0.000 1.044 117 R CB 0.682 30.988 30.300 0.009 0.000 1.056 117 R HN 0.675 nan 8.270 nan 0.000 0.535 118 E N 0.694 120.880 120.200 -0.025 0.000 2.378 118 E HA 0.405 4.755 4.350 0.000 0.000 0.283 118 E C -1.685 174.871 176.600 -0.074 0.000 0.979 118 E CA -0.706 55.695 56.400 0.001 0.000 0.795 118 E CB 2.016 31.778 29.700 0.103 0.000 1.221 118 E HN 0.174 nan 8.360 nan 0.000 0.428 119 I N 3.090 123.559 120.570 -0.169 0.000 2.533 119 I HA 0.492 4.663 4.170 0.000 0.000 0.290 119 I C -0.600 175.339 176.117 -0.298 0.000 1.056 119 I CA -0.813 60.286 61.300 -0.336 0.000 1.057 119 I CB 2.052 39.611 38.000 -0.736 0.000 1.240 119 I HN 0.324 nan 8.210 nan 0.000 0.423 120 R N 4.719 125.125 120.500 -0.156 0.000 2.388 120 R HA 0.760 5.100 4.340 0.000 0.000 0.314 120 R C -0.858 175.294 176.300 -0.246 0.000 0.959 120 R CA -0.633 55.342 56.100 -0.208 0.000 0.851 120 R CB 2.177 32.373 30.300 -0.174 0.000 1.168 120 R HN 0.704 nan 8.270 nan 0.000 0.472 121 A N 3.675 126.270 122.820 -0.374 0.000 2.324 121 A HA 0.822 5.142 4.320 0.000 0.000 0.330 121 A C -1.012 176.262 177.584 -0.516 0.000 1.165 121 A CA -0.462 51.536 52.037 -0.065 0.000 0.813 121 A CB 0.653 19.886 19.000 0.390 0.000 1.197 121 A HN 0.572 nan 8.150 nan 0.000 0.484 122 F N 0.288 120.418 119.950 0.300 0.000 2.588 122 F HA 0.664 5.191 4.527 0.000 0.000 0.314 122 F C -0.819 175.187 175.800 0.343 0.000 1.069 122 F CA -0.517 57.566 58.000 0.139 0.000 0.931 122 F CB 1.758 40.813 39.000 0.092 0.000 1.260 122 F HN 0.448 nan 8.300 nan 0.000 0.465 123 Y N 0.130 120.606 120.300 0.294 0.000 2.524 123 Y HA 0.606 5.156 4.550 0.000 0.000 0.344 123 Y C 0.194 176.124 175.900 0.050 0.000 1.012 123 Y CA -2.719 55.469 58.100 0.147 0.000 1.068 123 Y CB 1.670 40.235 38.460 0.174 0.000 1.249 123 Y HN 0.652 nan 8.280 nan 0.000 0.468 124 A N 1.677 124.564 122.820 0.113 0.000 3.077 124 A HA 0.402 4.722 4.320 0.000 0.000 0.255 124 A C 0.305 177.924 177.584 0.058 0.000 1.728 124 A CA 0.185 52.243 52.037 0.035 0.000 1.383 124 A CB -0.810 18.156 19.000 -0.056 0.000 1.097 124 A HN 0.407 nan 8.150 nan 0.000 0.634 125 S N 1.492 117.270 115.700 0.130 0.000 2.526 125 S HA 0.698 5.168 4.470 0.000 0.000 0.293 125 S C -2.510 172.146 174.600 0.093 0.000 1.092 125 S CA -1.301 56.967 58.200 0.113 0.000 0.980 125 S CB 0.925 64.239 63.200 0.190 0.000 1.048 125 S HN 0.494 nan 8.310 nan 0.000 0.483 126 P HA 0.154 nan 4.420 nan 0.000 0.271 126 P C -0.944 176.388 177.300 0.054 0.000 1.233 126 P CA -0.350 62.779 63.100 0.047 0.000 0.789 126 P CB 0.249 31.968 31.700 0.032 0.000 0.951 127 Q N 0.086 119.911 119.800 0.042 0.000 2.274 127 Q HA 0.329 4.669 4.340 0.000 0.000 0.280 127 Q C 0.220 176.241 176.000 0.035 0.000 1.047 127 Q CA -0.207 55.620 55.803 0.039 0.000 0.907 127 Q CB 0.263 29.017 28.738 0.027 0.000 1.171 127 Q HN 0.527 nan 8.270 nan 0.000 0.381 128 A N 3.060 125.902 122.820 0.038 0.000 2.450 128 A HA 0.106 4.426 4.320 0.000 0.000 0.255 128 A C 0.043 177.641 177.584 0.024 0.000 1.096 128 A CA -0.465 51.591 52.037 0.032 0.000 0.778 128 A CB 0.453 19.473 19.000 0.034 0.000 1.031 128 A HN 0.628 nan 8.150 nan 0.000 0.494 129 E N 0.861 121.073 120.200 0.020 0.000 2.373 129 E HA 0.402 4.752 4.350 0.000 0.000 0.267 129 E C 1.336 177.945 176.600 0.014 0.000 1.032 129 E CA 0.751 57.160 56.400 0.016 0.000 0.889 129 E CB 1.085 30.793 29.700 0.014 0.000 0.984 129 E HN 2.192 nan 8.360 nan 0.000 0.425 130 G N 1.961 110.768 108.800 0.012 0.000 2.203 130 G HA2 -0.242 3.719 3.960 0.000 0.000 0.263 130 G HA3 -0.242 3.719 3.960 0.000 0.000 0.263 130 G C 0.178 175.085 174.900 0.012 0.000 1.012 130 G CA 0.202 45.309 45.100 0.011 0.000 0.749 130 G HN 0.481 nan 8.290 nan 0.000 0.512 131 I N 0.425 121.003 120.570 0.013 0.000 2.330 131 I HA 0.516 4.686 4.170 0.000 0.000 0.289 131 I C 1.463 177.586 176.117 0.010 0.000 1.001 131 I CA -0.313 60.995 61.300 0.014 0.000 1.193 131 I CB 0.684 38.694 38.000 0.018 0.000 1.345 131 I HN 0.112 nan 8.210 nan 0.000 0.461 132 A N 7.681 130.505 122.820 0.008 0.000 1.930 132 A HA -0.007 4.313 4.320 0.000 0.000 0.217 132 A C 1.100 178.682 177.584 -0.003 0.000 1.175 132 A CA 1.103 53.142 52.037 0.003 0.000 0.627 132 A CB 0.103 19.104 19.000 0.003 0.000 0.815 132 A HN 0.680 nan 8.150 nan 0.000 0.443 133 R N -0.481 120.018 120.500 -0.002 0.000 2.435 133 R HA 0.520 4.860 4.340 0.000 0.000 0.308 133 R C -1.675 174.623 176.300 -0.003 0.000 0.975 133 R CA -0.251 55.841 56.100 -0.013 0.000 0.867 133 R CB 1.251 31.540 30.300 -0.019 0.000 1.171 133 R HN 0.225 nan 8.270 nan 0.000 0.470 134 L N 4.846 126.067 121.223 -0.003 0.000 2.287 134 L HA 0.322 4.662 4.340 0.000 0.000 0.280 134 L C 0.222 177.103 176.870 0.019 0.000 1.055 134 L CA -0.028 54.822 54.840 0.016 0.000 0.863 134 L CB 0.328 42.402 42.059 0.025 0.000 1.245 134 L HN 0.681 nan 8.230 nan 0.000 0.432 135 E N 3.103 123.323 120.200 0.034 0.000 2.460 135 E HA 0.510 4.860 4.350 0.000 0.000 0.277 135 E C -1.082 175.597 176.600 0.133 0.000 1.010 135 E CA -1.122 55.317 56.400 0.066 0.000 0.838 135 E CB 1.497 31.140 29.700 -0.095 0.000 1.448 135 E HN 0.166 nan 8.360 nan 0.000 0.462 136 L N 1.306 122.659 121.223 0.215 0.000 2.416 136 L HA 0.334 4.675 4.340 0.000 0.000 0.272 136 L C 0.920 177.897 176.870 0.178 0.000 1.161 136 L CA -0.038 54.850 54.840 0.080 0.000 0.845 136 L CB 0.401 42.376 42.059 -0.139 0.000 1.119 136 L HN 0.722 nan 8.230 nan 0.000 0.464 137 G N 0.927 109.820 108.800 0.155 0.000 2.398 137 G HA2 0.145 4.105 3.960 0.000 0.000 0.246 137 G HA3 0.145 4.105 3.960 0.000 0.000 0.246 137 G C 0.279 175.333 174.900 0.256 0.000 1.289 137 G CA -0.203 45.005 45.100 0.180 0.000 0.869 137 G HN 0.955 nan 8.290 nan 0.000 0.543 138 D N -0.534 119.989 120.400 0.204 0.000 2.978 138 D HA -0.211 4.429 4.640 0.000 0.000 0.205 138 D C 0.211 176.628 176.300 0.194 0.000 1.093 138 D CA 1.186 55.306 54.000 0.201 0.000 1.006 138 D CB -1.097 39.828 40.800 0.208 0.000 1.116 138 D HN 0.401 nan 8.370 nan 0.000 0.419 139 F N 2.095 121.976 119.950 -0.114 0.000 2.438 139 F HA 0.241 4.768 4.527 0.000 0.000 0.356 139 F C 0.752 176.247 175.800 -0.508 0.000 1.099 139 F CA -0.587 57.047 58.000 -0.609 0.000 1.185 139 F CB 0.836 39.150 39.000 -1.143 0.000 1.115 139 F HN -0.327 nan 8.300 nan 0.000 0.526 140 D N 5.635 125.415 120.400 -1.034 0.000 2.608 140 D HA -0.000 4.640 4.640 0.000 0.000 0.224 140 D C 0.774 176.709 176.300 -0.609 0.000 1.123 140 D CA 0.283 53.927 54.000 -0.594 0.000 1.030 140 D CB -0.385 40.146 40.800 -0.449 0.000 1.093 140 D HN 0.527 nan 8.370 nan 0.000 0.497 141 Y N 1.673 121.835 120.300 -0.229 0.000 2.114 141 Y HA -0.247 4.304 4.550 0.000 0.000 0.282 141 Y C 2.490 178.398 175.900 0.013 0.000 1.165 141 Y CA 1.633 59.692 58.100 -0.069 0.000 1.148 141 Y CB -0.558 37.931 38.460 0.047 0.000 0.972 141 Y HN 0.450 nan 8.280 nan 0.000 0.504 142 A N -0.024 122.882 122.820 0.143 0.000 1.877 142 A HA -0.140 4.180 4.320 0.000 0.000 0.216 142 A C 2.577 180.193 177.584 0.053 0.000 1.186 142 A CA 1.915 54.013 52.037 0.102 0.000 0.620 142 A CB -1.521 17.518 19.000 0.066 0.000 0.822 142 A HN 0.478 nan 8.150 nan 0.000 0.443 143 G N -1.490 107.297 108.800 -0.022 0.000 2.484 143 G HA2 -0.115 3.845 3.960 0.000 0.000 0.218 143 G HA3 -0.115 3.845 3.960 0.000 0.000 0.218 143 G C 1.486 176.368 174.900 -0.030 0.000 1.130 143 G CA 0.330 45.405 45.100 -0.041 0.000 0.784 143 G HN 0.365 nan 8.290 nan 0.000 0.543 144 R N 0.106 120.584 120.500 -0.038 0.000 2.310 144 R HA 0.137 4.477 4.340 0.000 0.000 0.202 144 R C 1.716 178.166 176.300 0.249 0.000 0.933 144 R CA 0.593 56.731 56.100 0.063 0.000 1.054 144 R CB -0.055 30.217 30.300 -0.047 0.000 0.985 144 R HN 0.405 nan 8.270 nan 0.000 0.489 145 G N 0.522 109.448 108.800 0.211 0.000 2.141 145 G HA2 -0.293 3.667 3.960 0.000 0.000 0.242 145 G HA3 -0.293 3.667 3.960 0.000 0.000 0.242 145 G C -0.250 174.788 174.900 0.230 0.000 0.982 145 G CA -0.086 45.122 45.100 0.179 0.000 0.662 145 G HN 0.238 nan 8.290 nan 0.000 0.527 146 Y N 0.831 121.223 120.300 0.153 0.000 2.301 146 Y HA 0.609 5.159 4.550 0.000 0.000 0.328 146 Y C 1.382 177.362 175.900 0.133 0.000 1.242 146 Y CA -0.960 57.256 58.100 0.193 0.000 1.323 146 Y CB 0.529 39.234 38.460 0.409 0.000 1.266 146 Y HN 0.025 nan 8.280 nan 0.000 0.527 147 R N 1.112 121.735 120.500 0.206 0.000 2.590 147 R HA 0.115 4.455 4.340 0.000 0.000 0.274 147 R C 0.346 176.711 176.300 0.110 0.000 1.061 147 R CA 0.066 56.237 56.100 0.119 0.000 1.081 147 R CB 0.612 30.945 30.300 0.055 0.000 0.984 147 R HN 0.638 nan 8.270 nan 0.000 0.448 148 V N 0.638 120.594 119.914 0.070 0.000 3.151 148 V HA 0.006 4.127 4.120 0.000 0.000 0.241 148 V C 0.782 176.878 176.094 0.002 0.000 1.173 148 V CA 1.301 63.620 62.300 0.032 0.000 1.154 148 V CB 0.612 32.469 31.823 0.057 0.000 0.898 148 V HN 0.904 nan 8.190 nan 0.000 0.473 149 T N -2.305 112.256 114.554 0.012 0.000 2.924 149 T HA 0.492 4.842 4.350 0.000 0.000 0.291 149 T C -0.049 174.652 174.700 0.002 0.000 1.045 149 T CA -0.378 61.724 62.100 0.003 0.000 1.015 149 T CB 1.761 70.633 68.868 0.007 0.000 1.103 149 T HN 0.042 nan 8.240 nan 0.000 0.496 150 S N 1.807 117.505 115.700 -0.003 0.000 2.563 150 S HA 0.140 4.610 4.470 0.000 0.000 0.294 150 S C -1.417 173.183 174.600 -0.000 0.000 1.279 150 S CA -1.002 57.196 58.200 -0.003 0.000 1.069 150 S CB -0.085 63.111 63.200 -0.005 0.000 0.828 150 S HN 0.579 nan 8.310 nan 0.000 0.497 151 P HA -0.045 nan 4.420 nan 0.000 0.226 151 P C 0.852 178.152 177.300 -0.001 0.000 1.146 151 P CA 0.917 64.017 63.100 0.000 0.000 0.773 151 P CB 0.097 31.796 31.700 -0.002 0.000 0.772 152 R N -0.618 119.881 120.500 -0.002 0.000 2.276 152 R HA 0.059 4.399 4.340 0.000 0.000 0.203 152 R C 0.494 176.794 176.300 -0.001 0.000 1.017 152 R CA 0.544 56.643 56.100 -0.002 0.000 1.010 152 R CB -0.109 30.189 30.300 -0.003 0.000 0.900 152 R HN 0.289 nan 8.270 nan 0.000 0.469 153 K N 1.824 122.224 120.400 0.000 0.000 2.227 153 K HA 0.237 4.557 4.320 0.000 0.000 0.280 153 K C -2.402 174.199 176.600 0.003 0.000 1.041 153 K CA -1.930 54.358 56.287 0.001 0.000 0.905 153 K CB 1.015 33.516 32.500 0.002 0.000 1.068 153 K HN -0.199 nan 8.250 nan 0.000 0.470 154 P HA -0.040 nan 4.420 nan 0.000 0.264 154 P C -1.088 176.215 177.300 0.005 0.000 1.183 154 P CA 0.149 63.251 63.100 0.003 0.000 0.763 154 P CB 0.872 32.573 31.700 0.003 0.000 0.807 155 A N 0.000 122.823 122.820 0.006 0.000 2.254 155 A HA 0.000 4.320 4.320 0.000 0.000 0.244 155 A CA 0.000 52.042 52.037 0.008 0.000 0.836 155 A CB 0.000 19.006 19.000 0.010 0.000 0.831 155 A HN 0.000 nan 8.150 nan 0.000 0.486