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 1di0_1_D DATA FIRST_RESID 11 DATA SEQUENCE TSFKIAFIQA RWHADIVDEA RKSFVAELAA KTGGSVEVEI FDVPGAYEIP DATA SEQUENCE LHAKTLARTG RYAAIVGAAF VIDGGIYDHD FVATAVINGM MQVQLETEVP DATA SEQUENCE VLSVVLTPHH SKEHHDFFHA HFKVKGVEAA HAALQIVSER SRIA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.708 174.700 0.013 0.000 1.109 11 T CA 0.000 62.188 62.100 0.147 0.000 1.349 11 T CB 0.000 68.911 68.868 0.071 0.000 0.612 12 S N 1.536 117.265 115.700 0.049 0.000 2.756 12 S HA 0.820 5.290 4.470 -0.000 0.000 0.303 12 S C -0.862 173.741 174.600 0.005 0.000 1.135 12 S CA -0.530 57.615 58.200 -0.092 0.000 1.066 12 S CB 0.112 63.296 63.200 -0.027 0.000 1.008 12 S HN 0.611 nan 8.310 nan 0.000 0.482 13 F N 1.327 121.302 119.950 0.042 0.000 2.877 13 F HA 0.740 5.267 4.527 -0.000 0.000 0.319 13 F C -1.387 174.463 175.800 0.085 0.000 1.174 13 F CA -1.371 56.660 58.000 0.052 0.000 0.903 13 F CB 0.505 39.539 39.000 0.058 0.000 1.357 13 F HN 0.309 nan 8.300 nan 0.000 0.472 14 K N 0.968 121.594 120.400 0.377 0.000 2.208 14 K HA 0.788 5.108 4.320 -0.000 0.000 0.247 14 K C -1.391 175.572 176.600 0.604 0.000 0.953 14 K CA -0.533 55.975 56.287 0.367 0.000 0.837 14 K CB 2.391 35.054 32.500 0.272 0.000 1.131 14 K HN 0.623 nan 8.250 nan 0.000 0.431 15 I N 1.638 122.536 120.570 0.547 0.000 2.498 15 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 15 I C -0.768 175.555 176.117 0.344 0.000 1.032 15 I CA -0.991 60.603 61.300 0.489 0.000 1.073 15 I CB 2.077 40.382 38.000 0.509 0.000 1.251 15 I HN 0.642 nan 8.210 nan 0.000 0.426 16 A N 6.336 129.150 122.820 -0.009 0.000 2.274 16 A HA 0.580 4.900 4.320 -0.000 0.000 0.309 16 A C -1.181 176.430 177.584 0.044 0.000 1.226 16 A CA -0.219 51.694 52.037 -0.206 0.000 0.853 16 A CB 0.393 18.759 19.000 -1.058 0.000 1.146 16 A HN 0.606 nan 8.150 nan 0.000 0.518 17 F N 3.669 123.640 119.950 0.034 0.000 2.347 17 F HA 0.565 5.092 4.527 -0.000 0.000 0.366 17 F C -0.502 175.329 175.800 0.052 0.000 1.107 17 F CA -0.611 57.359 58.000 -0.049 0.000 1.058 17 F CB 0.830 39.778 39.000 -0.087 0.000 1.236 17 F HN 0.439 nan 8.300 nan 0.000 0.456 18 I N 6.577 127.079 120.570 -0.113 0.000 2.297 18 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 18 I C -0.690 175.392 176.117 -0.060 0.000 1.033 18 I CA -0.409 60.898 61.300 0.011 0.000 1.253 18 I CB 1.139 39.103 38.000 -0.059 0.000 1.396 18 I HN 0.552 nan 8.210 nan 0.000 0.476 19 Q N 6.151 126.035 119.800 0.140 0.000 2.333 19 Q HA 0.788 5.128 4.340 -0.000 0.000 0.267 19 Q C -0.919 175.142 176.000 0.102 0.000 1.012 19 Q CA -0.976 54.915 55.803 0.146 0.000 0.824 19 Q CB 2.321 31.259 28.738 0.334 0.000 1.290 19 Q HN 0.641 nan 8.270 nan 0.000 0.449 20 A N 2.703 125.577 122.820 0.089 0.000 2.371 20 A HA 0.289 4.609 4.320 -0.000 0.000 0.257 20 A C 0.560 178.216 177.584 0.120 0.000 1.089 20 A CA -0.598 51.498 52.037 0.098 0.000 0.794 20 A CB 0.452 19.527 19.000 0.125 0.000 1.029 20 A HN 0.821 nan 8.150 nan 0.000 0.488 21 R N 0.305 120.877 120.500 0.120 0.000 2.237 21 R HA -0.012 4.328 4.340 -0.000 0.000 0.195 21 R C -0.165 176.215 176.300 0.134 0.000 0.956 21 R CA -0.121 56.040 56.100 0.101 0.000 1.029 21 R CB -0.306 30.035 30.300 0.067 0.000 0.972 21 R HN 0.794 nan 8.270 nan 0.000 0.493 22 W N 3.845 125.149 121.300 0.006 0.000 2.347 22 W HA -0.074 4.586 4.660 -0.000 0.000 0.333 22 W C 0.386 176.933 176.519 0.046 0.000 1.383 22 W CA 1.035 58.377 57.345 -0.005 0.000 1.283 22 W CB 0.025 29.519 29.460 0.057 0.000 1.253 22 W HN 0.359 nan 8.180 nan 0.000 0.563 23 H N 2.786 121.620 119.070 -0.394 0.000 2.903 23 H HA -0.236 4.319 4.556 -0.000 0.000 0.285 23 H C 1.489 176.638 175.328 -0.298 0.000 1.231 23 H CA 0.871 56.653 56.048 -0.442 0.000 1.135 23 H CB -1.521 27.926 29.762 -0.526 0.000 1.328 23 H HN 0.654 nan 8.280 nan 0.000 0.388 24 A N 0.885 123.622 122.820 -0.140 0.000 2.042 24 A HA -0.258 4.062 4.320 -0.000 0.000 0.222 24 A C 2.318 179.818 177.584 -0.140 0.000 1.167 24 A CA 2.021 54.002 52.037 -0.094 0.000 0.649 24 A CB -0.261 18.709 19.000 -0.049 0.000 0.809 24 A HN 0.733 nan 8.150 nan 0.000 0.457 25 D N 0.109 120.422 120.400 -0.145 0.000 2.149 25 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 25 D C 1.829 177.935 176.300 -0.322 0.000 0.990 25 D CA 1.583 55.525 54.000 -0.098 0.000 0.839 25 D CB -0.391 40.440 40.800 0.051 0.000 0.948 25 D HN 0.552 nan 8.370 nan 0.000 0.460 26 I N 0.506 120.733 120.570 -0.572 0.000 2.270 26 I HA -0.199 3.971 4.170 -0.000 0.000 0.239 26 I C 2.795 178.433 176.117 -0.798 0.000 1.080 26 I CA 0.384 61.082 61.300 -1.003 0.000 1.383 26 I CB -0.176 37.003 38.000 -1.368 0.000 1.097 26 I HN -0.139 nan 8.210 nan 0.000 0.420 27 V N 1.077 120.615 119.914 -0.626 0.000 2.317 27 V HA -0.370 3.750 4.120 -0.000 0.000 0.251 27 V C 2.051 178.127 176.094 -0.031 0.000 1.065 27 V CA 2.116 64.267 62.300 -0.249 0.000 1.049 27 V CB -0.815 30.997 31.823 -0.019 0.000 0.651 27 V HN 0.440 nan 8.190 nan 0.000 0.450 28 D N -0.579 119.772 120.400 -0.083 0.000 2.190 28 D HA -0.196 4.444 4.640 -0.000 0.000 0.200 28 D C 2.188 178.489 176.300 0.001 0.000 0.992 28 D CA 1.364 55.351 54.000 -0.022 0.000 0.854 28 D CB -0.139 40.639 40.800 -0.036 0.000 0.936 28 D HN 0.507 nan 8.370 nan 0.000 0.462 29 E N 0.417 120.600 120.200 -0.028 0.000 2.085 29 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 29 E C 1.956 178.625 176.600 0.115 0.000 0.994 29 E CA 1.309 57.733 56.400 0.041 0.000 0.801 29 E CB -0.295 29.417 29.700 0.020 0.000 0.743 29 E HN 0.226 nan 8.360 nan 0.000 0.453 30 A N 0.568 123.520 122.820 0.220 0.000 1.902 30 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 30 A C 2.209 179.931 177.584 0.229 0.000 1.181 30 A CA 1.832 54.043 52.037 0.290 0.000 0.623 30 A CB -0.551 18.731 19.000 0.470 0.000 0.818 30 A HN 0.223 nan 8.150 nan 0.000 0.443 31 R N -0.061 120.505 120.500 0.110 0.000 2.075 31 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 31 R C 2.060 178.257 176.300 -0.172 0.000 1.126 31 R CA 1.678 57.578 56.100 -0.333 0.000 0.963 31 R CB -0.261 29.732 30.300 -0.512 0.000 0.858 31 R HN 0.485 nan 8.270 nan 0.000 0.435 32 K N 0.107 120.471 120.400 -0.060 0.000 2.009 32 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 32 K C 2.237 178.835 176.600 -0.005 0.000 1.049 32 K CA 1.815 58.081 56.287 -0.034 0.000 0.929 32 K CB -0.375 32.120 32.500 -0.008 0.000 0.714 32 K HN 0.155 nan 8.250 nan 0.000 0.440 33 S N 0.720 116.441 115.700 0.036 0.000 2.370 33 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 33 S C 1.858 176.480 174.600 0.037 0.000 1.033 33 S CA 1.066 59.290 58.200 0.040 0.000 1.011 33 S CB -0.351 62.889 63.200 0.065 0.000 0.852 33 S HN 0.348 nan 8.310 nan 0.000 0.457 34 F N 1.971 121.885 119.950 -0.060 0.000 2.102 34 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 34 F C 2.085 177.839 175.800 -0.076 0.000 1.105 34 F CA 1.694 59.669 58.000 -0.043 0.000 1.239 34 F CB -0.501 38.521 39.000 0.037 0.000 0.991 34 F HN 0.090 nan 8.300 nan 0.000 0.474 35 V N 0.401 120.309 119.914 -0.010 0.000 2.515 35 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 35 V C 2.634 178.653 176.094 -0.124 0.000 1.058 35 V CA 1.483 63.731 62.300 -0.087 0.000 1.064 35 V CB -1.398 30.393 31.823 -0.053 0.000 0.675 35 V HN 0.492 nan 8.190 nan 0.000 0.461 36 A N -0.668 122.096 122.820 -0.094 0.000 1.872 36 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 36 A C 2.295 179.819 177.584 -0.100 0.000 1.187 36 A CA 1.426 53.417 52.037 -0.077 0.000 0.614 36 A CB -0.416 18.556 19.000 -0.046 0.000 0.826 36 A HN 0.437 nan 8.150 nan 0.000 0.442 37 E N -0.106 120.013 120.200 -0.136 0.000 2.077 37 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 37 E C 2.062 178.563 176.600 -0.165 0.000 0.989 37 E CA 0.615 56.931 56.400 -0.141 0.000 0.800 37 E CB -0.281 29.294 29.700 -0.208 0.000 0.746 37 E HN 0.535 nan 8.360 nan 0.000 0.452 38 L N 0.309 121.366 121.223 -0.277 0.000 2.042 38 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 38 L C 2.452 179.233 176.870 -0.149 0.000 1.076 38 L CA 1.512 56.196 54.840 -0.260 0.000 0.749 38 L CB -0.747 41.083 42.059 -0.383 0.000 0.893 38 L HN 0.083 nan 8.230 nan 0.000 0.432 39 A N -0.298 122.448 122.820 -0.124 0.000 1.858 39 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 39 A C 2.507 180.055 177.584 -0.060 0.000 1.190 39 A CA 1.861 53.848 52.037 -0.083 0.000 0.617 39 A CB -0.728 18.231 19.000 -0.069 0.000 0.827 39 A HN 0.469 nan 8.150 nan 0.000 0.443 40 A N -0.388 122.401 122.820 -0.051 0.000 1.859 40 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 40 A C 2.072 179.645 177.584 -0.018 0.000 1.198 40 A CA 2.405 54.426 52.037 -0.027 0.000 0.629 40 A CB -0.502 18.488 19.000 -0.016 0.000 0.830 40 A HN 0.396 nan 8.150 nan 0.000 0.446 41 K N -0.823 119.569 120.400 -0.013 0.000 2.362 41 K HA -0.053 4.267 4.320 -0.000 0.000 0.200 41 K C 1.561 178.153 176.600 -0.013 0.000 1.046 41 K CA 1.605 57.894 56.287 0.004 0.000 0.952 41 K CB -0.098 32.425 32.500 0.038 0.000 0.753 41 K HN 0.735 nan 8.250 nan 0.000 0.466 42 T N -5.795 108.736 114.554 -0.039 0.000 3.058 42 T HA 0.352 4.702 4.350 -0.000 0.000 0.278 42 T C 1.315 175.983 174.700 -0.053 0.000 0.974 42 T CA 0.344 62.414 62.100 -0.049 0.000 0.893 42 T CB 0.722 69.535 68.868 -0.092 0.000 1.138 42 T HN 0.194 nan 8.240 nan 0.000 0.529 43 G N 1.503 110.275 108.800 -0.046 0.000 4.655 43 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.220 43 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.220 43 G C 0.931 175.800 174.900 -0.051 0.000 1.403 43 G CA 0.386 45.461 45.100 -0.041 0.000 0.931 43 G HN 1.761 nan 8.290 nan 0.000 0.654 44 G N -1.243 107.517 108.800 -0.067 0.000 4.511 44 G HA2 0.392 4.352 3.960 -0.000 0.000 0.220 44 G HA3 0.392 4.352 3.960 -0.000 0.000 0.220 44 G C 1.122 175.968 174.900 -0.090 0.000 0.733 44 G CA 1.305 46.362 45.100 -0.071 0.000 0.897 44 G HN 1.906 nan 8.290 nan 0.000 0.691 45 S N -0.206 115.432 115.700 -0.102 0.000 2.595 45 S HA 0.280 4.749 4.470 -0.000 0.000 0.235 45 S C 0.585 175.049 174.600 -0.226 0.000 0.974 45 S CA 0.529 58.655 58.200 -0.123 0.000 0.942 45 S CB 0.434 63.575 63.200 -0.098 0.000 0.766 45 S HN 0.430 nan 8.310 nan 0.000 0.536 46 V N 3.267 123.017 119.914 -0.273 0.000 2.380 46 V HA 0.331 4.451 4.120 -0.000 0.000 0.286 46 V C -0.270 175.692 176.094 -0.219 0.000 1.015 46 V CA -0.887 61.142 62.300 -0.452 0.000 0.834 46 V CB 1.298 32.755 31.823 -0.610 0.000 1.009 46 V HN 0.520 nan 8.190 nan 0.000 0.428 47 E N 4.603 124.728 120.200 -0.124 0.000 2.191 47 E HA 0.681 5.031 4.350 -0.000 0.000 0.278 47 E C -1.269 175.392 176.600 0.101 0.000 0.972 47 E CA -0.759 55.635 56.400 -0.010 0.000 0.804 47 E CB 2.416 32.120 29.700 0.007 0.000 1.110 47 E HN 0.296 nan 8.360 nan 0.000 0.394 48 V N 2.937 122.925 119.914 0.124 0.000 2.370 48 V HA 0.191 4.311 4.120 -0.000 0.000 0.283 48 V C -0.160 176.040 176.094 0.176 0.000 1.023 48 V CA -0.674 61.757 62.300 0.218 0.000 0.857 48 V CB 1.057 33.025 31.823 0.242 0.000 0.985 48 V HN 0.701 nan 8.190 nan 0.000 0.443 49 E N 4.098 124.444 120.200 0.244 0.000 2.175 49 E HA 0.487 4.837 4.350 -0.000 0.000 0.278 49 E C -1.116 175.540 176.600 0.094 0.000 0.969 49 E CA -0.788 55.688 56.400 0.127 0.000 0.796 49 E CB 2.170 32.021 29.700 0.252 0.000 1.104 49 E HN 0.420 nan 8.360 nan 0.000 0.395 50 I N 3.060 123.571 120.570 -0.098 0.000 2.396 50 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 50 I C -0.699 175.327 176.117 -0.151 0.000 0.999 50 I CA -0.090 61.217 61.300 0.012 0.000 1.310 50 I CB 0.303 38.290 38.000 -0.022 0.000 1.404 50 I HN 0.365 nan 8.210 nan 0.000 0.496 51 F N 3.735 123.764 119.950 0.131 0.000 2.547 51 F HA 0.421 4.948 4.527 -0.000 0.000 0.316 51 F C 0.100 175.946 175.800 0.077 0.000 1.121 51 F CA -1.002 57.069 58.000 0.117 0.000 0.911 51 F CB 1.319 40.422 39.000 0.171 0.000 1.179 51 F HN 0.337 nan 8.300 nan 0.000 0.443 52 D N 1.868 122.378 120.400 0.183 0.000 2.253 52 D HA 0.588 5.228 4.640 -0.000 0.000 0.249 52 D C -0.803 175.492 176.300 -0.009 0.000 1.049 52 D CA -0.001 54.050 54.000 0.085 0.000 0.929 52 D CB 2.551 43.385 40.800 0.055 0.000 1.176 52 D HN 0.251 nan 8.370 nan 0.000 0.437 53 V N 2.583 122.479 119.914 -0.029 0.000 2.969 53 V HA 0.135 4.255 4.120 -0.000 0.000 0.304 53 V C -1.820 174.260 176.094 -0.022 0.000 1.192 53 V CA -1.511 60.724 62.300 -0.109 0.000 0.962 53 V CB 2.568 34.261 31.823 -0.218 0.000 1.045 53 V HN 0.300 nan 8.190 nan 0.000 0.428 54 P HA -0.004 nan 4.420 nan 0.000 0.210 54 P C 0.438 177.774 177.300 0.061 0.000 1.185 54 P CA 1.775 64.893 63.100 0.030 0.000 0.924 54 P CB 0.162 31.873 31.700 0.017 0.000 0.786 55 G N -3.319 105.506 108.800 0.041 0.000 3.015 55 G HA2 0.489 4.449 3.960 -0.000 0.000 0.281 55 G HA3 0.489 4.449 3.960 -0.000 0.000 0.281 55 G C 0.642 175.574 174.900 0.053 0.000 1.386 55 G CA 0.046 45.177 45.100 0.052 0.000 0.959 55 G HN 0.155 nan 8.290 nan 0.000 0.522 56 A N -1.072 121.783 122.820 0.057 0.000 1.908 56 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 56 A C 2.022 179.646 177.584 0.066 0.000 1.181 56 A CA 2.009 54.077 52.037 0.051 0.000 0.627 56 A CB -0.866 18.162 19.000 0.045 0.000 0.818 56 A HN 0.706 nan 8.150 nan 0.000 0.445 57 Y N 0.663 120.934 120.300 -0.049 0.000 2.315 57 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 57 Y C 1.950 177.829 175.900 -0.035 0.000 1.154 57 Y CA 2.044 60.119 58.100 -0.042 0.000 1.229 57 Y CB -0.099 38.332 38.460 -0.047 0.000 0.980 57 Y HN 0.405 nan 8.280 nan 0.000 0.540 58 E N -0.590 119.637 120.200 0.045 0.000 2.435 58 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 58 E C 2.088 178.656 176.600 -0.054 0.000 1.029 58 E CA 0.428 56.815 56.400 -0.022 0.000 0.865 58 E CB -0.185 29.501 29.700 -0.024 0.000 0.833 58 E HN 0.505 nan 8.360 nan 0.000 0.510 59 I N 1.071 121.607 120.570 -0.057 0.000 2.179 59 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 59 I C -0.767 175.315 176.117 -0.058 0.000 1.088 59 I CA 1.032 62.300 61.300 -0.053 0.000 1.357 59 I CB -1.268 36.694 38.000 -0.064 0.000 1.051 59 I HN 0.100 nan 8.210 nan 0.000 0.409 60 P HA -0.194 nan 4.420 nan 0.000 0.215 60 P C 1.866 179.119 177.300 -0.078 0.000 1.157 60 P CA 1.230 64.270 63.100 -0.101 0.000 0.868 60 P CB -0.010 31.607 31.700 -0.139 0.000 0.788 61 L N -1.828 119.354 121.223 -0.069 0.000 2.201 61 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 61 L C 2.218 179.078 176.870 -0.016 0.000 1.105 61 L CA 1.939 56.753 54.840 -0.043 0.000 0.775 61 L CB -1.222 40.816 42.059 -0.034 0.000 0.913 61 L HN -0.045 nan 8.230 nan 0.000 0.440 62 H N -0.553 118.454 119.070 -0.105 0.000 2.326 62 H HA 0.054 4.610 4.556 -0.000 0.000 0.301 62 H C 2.182 177.410 175.328 -0.168 0.000 1.081 62 H CA 1.530 57.503 56.048 -0.124 0.000 1.334 62 H CB -0.084 29.609 29.762 -0.115 0.000 1.385 62 H HN 0.439 nan 8.280 nan 0.000 0.504 63 A N 0.675 123.446 122.820 -0.081 0.000 1.877 63 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 63 A C 2.263 179.766 177.584 -0.134 0.000 1.186 63 A CA 1.906 53.857 52.037 -0.143 0.000 0.620 63 A CB -0.559 18.371 19.000 -0.116 0.000 0.822 63 A HN 0.454 nan 8.150 nan 0.000 0.443 64 K N -0.922 119.416 120.400 -0.103 0.000 2.032 64 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 64 K C 2.075 178.616 176.600 -0.098 0.000 1.048 64 K CA 2.034 58.270 56.287 -0.086 0.000 0.927 64 K CB -0.426 32.032 32.500 -0.070 0.000 0.712 64 K HN 0.447 nan 8.250 nan 0.000 0.441 65 T N 1.817 116.291 114.554 -0.134 0.000 2.684 65 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 65 T C 1.827 176.441 174.700 -0.143 0.000 1.036 65 T CA 1.598 63.610 62.100 -0.145 0.000 1.148 65 T CB -0.205 68.541 68.868 -0.202 0.000 0.863 65 T HN 0.149 nan 8.240 nan 0.000 0.436 66 L N 0.704 121.789 121.223 -0.230 0.000 1.994 66 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 66 L C 3.104 179.980 176.870 0.010 0.000 1.071 66 L CA 1.341 56.077 54.840 -0.173 0.000 0.745 66 L CB -0.774 41.005 42.059 -0.466 0.000 0.892 66 L HN 0.244 nan 8.230 nan 0.000 0.431 67 A N 0.235 123.035 122.820 -0.033 0.000 1.892 67 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 67 A C 2.365 179.963 177.584 0.025 0.000 1.188 67 A CA 2.113 54.165 52.037 0.025 0.000 0.631 67 A CB -0.706 18.282 19.000 -0.020 0.000 0.822 67 A HN 0.392 nan 8.150 nan 0.000 0.447 68 R N 0.083 120.578 120.500 -0.008 0.000 2.341 68 R HA -0.091 4.249 4.340 -0.000 0.000 0.213 68 R C 1.808 178.107 176.300 -0.002 0.000 1.082 68 R CA 1.641 57.735 56.100 -0.010 0.000 1.017 68 R CB -0.537 29.748 30.300 -0.025 0.000 0.860 68 R HN 0.682 nan 8.270 nan 0.000 0.473 69 T N -4.117 110.446 114.554 0.015 0.000 3.085 69 T HA 0.134 4.484 4.350 -0.000 0.000 0.263 69 T C 1.532 176.220 174.700 -0.020 0.000 1.127 69 T CA 0.660 62.763 62.100 0.005 0.000 1.103 69 T CB 0.194 69.078 68.868 0.026 0.000 0.921 69 T HN 0.385 nan 8.240 nan 0.000 0.510 70 G N 1.898 110.690 108.800 -0.013 0.000 2.234 70 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 70 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 70 G C 1.162 176.006 174.900 -0.093 0.000 0.987 70 G CA 0.364 45.443 45.100 -0.035 0.000 0.625 70 G HN 0.558 nan 8.290 nan 0.000 0.532 71 R N -0.787 119.584 120.500 -0.215 0.000 2.235 71 R HA 0.155 4.495 4.340 -0.000 0.000 0.213 71 R C 0.107 176.041 176.300 -0.610 0.000 1.059 71 R CA 0.909 56.719 56.100 -0.484 0.000 0.997 71 R CB 0.015 29.850 30.300 -0.775 0.000 0.884 71 R HN 0.522 nan 8.270 nan 0.000 0.462 72 Y N -1.595 118.742 120.300 0.060 0.000 2.409 72 Y HA 0.381 4.931 4.550 -0.000 0.000 0.343 72 Y C 0.774 176.709 175.900 0.058 0.000 0.973 72 Y CA -0.831 57.323 58.100 0.091 0.000 1.064 72 Y CB 1.655 40.166 38.460 0.086 0.000 1.207 72 Y HN -0.195 nan 8.280 nan 0.000 0.452 73 A N 2.094 125.042 122.820 0.214 0.000 2.067 73 A HA 0.525 4.845 4.320 -0.000 0.000 0.217 73 A C 0.804 178.404 177.584 0.027 0.000 1.156 73 A CA 1.222 53.273 52.037 0.023 0.000 0.683 73 A CB -0.195 18.660 19.000 -0.242 0.000 0.808 73 A HN 0.833 nan 8.150 nan 0.000 0.455 74 A N -1.312 121.596 122.820 0.148 0.000 2.608 74 A HA 0.664 4.984 4.320 -0.000 0.000 0.292 74 A C -1.261 176.380 177.584 0.096 0.000 1.066 74 A CA -0.464 51.631 52.037 0.097 0.000 0.676 74 A CB 0.624 19.677 19.000 0.089 0.000 1.277 74 A HN 0.237 nan 8.150 nan 0.000 0.413 75 I N 0.747 121.318 120.570 0.002 0.000 2.608 75 I HA 0.562 4.732 4.170 -0.000 0.000 0.295 75 I C -1.019 175.015 176.117 -0.138 0.000 1.049 75 I CA -1.107 60.137 61.300 -0.093 0.000 1.063 75 I CB 2.274 40.187 38.000 -0.144 0.000 1.248 75 I HN 0.347 nan 8.210 nan 0.000 0.424 76 V N 3.884 123.646 119.914 -0.253 0.000 2.444 76 V HA 0.616 4.735 4.120 -0.000 0.000 0.294 76 V C 0.293 176.037 176.094 -0.584 0.000 1.022 76 V CA -0.500 61.528 62.300 -0.453 0.000 0.850 76 V CB 1.702 33.084 31.823 -0.736 0.000 0.992 76 V HN 0.904 nan 8.190 nan 0.000 0.426 77 G N 3.187 111.727 108.800 -0.434 0.000 2.368 77 G HA2 0.722 4.682 3.960 -0.000 0.000 0.320 77 G HA3 0.722 4.682 3.960 -0.000 0.000 0.320 77 G C -0.532 174.151 174.900 -0.362 0.000 1.158 77 G CA -0.258 44.629 45.100 -0.354 0.000 0.912 77 G HN 1.096 nan 8.290 nan 0.000 0.456 78 A N 1.074 123.695 122.820 -0.332 0.000 2.356 78 A HA 0.998 5.318 4.320 -0.000 0.000 0.310 78 A C -0.103 177.514 177.584 0.056 0.000 1.075 78 A CA -0.064 51.890 52.037 -0.137 0.000 0.746 78 A CB 1.713 20.640 19.000 -0.122 0.000 1.221 78 A HN 2.116 nan 8.150 nan 0.000 0.443 79 A N 1.079 124.002 122.820 0.171 0.000 2.610 79 A HA 0.764 5.084 4.320 -0.000 0.000 0.291 79 A C -1.746 176.065 177.584 0.377 0.000 1.086 79 A CA -0.435 51.739 52.037 0.229 0.000 0.677 79 A CB 0.787 19.869 19.000 0.137 0.000 1.278 79 A HN 1.637 nan 8.150 nan 0.000 0.414 80 F N 1.433 121.487 119.950 0.174 0.000 2.427 80 F HA 0.614 5.141 4.527 -0.000 0.000 0.348 80 F C -0.951 174.937 175.800 0.146 0.000 1.125 80 F CA -0.509 57.568 58.000 0.128 0.000 0.989 80 F CB 1.708 40.615 39.000 -0.156 0.000 1.165 80 F HN 0.322 nan 8.300 nan 0.000 0.442 81 V N 8.182 127.948 119.914 -0.247 0.000 2.304 81 V HA 0.219 4.339 4.120 -0.000 0.000 0.278 81 V C -0.051 175.740 176.094 -0.505 0.000 1.018 81 V CA -0.776 61.377 62.300 -0.245 0.000 0.814 81 V CB 1.256 32.979 31.823 -0.167 0.000 1.021 81 V HN 0.606 nan 8.190 nan 0.000 0.440 82 I N 4.722 125.027 120.570 -0.440 0.000 2.347 82 I HA 0.270 4.440 4.170 -0.000 0.000 0.294 82 I C -0.106 175.703 176.117 -0.513 0.000 1.090 82 I CA 0.392 61.393 61.300 -0.499 0.000 1.314 82 I CB 0.714 38.602 38.000 -0.187 0.000 1.423 82 I HN 0.634 nan 8.210 nan 0.000 0.503 83 D N 6.212 126.362 120.400 -0.417 0.000 2.210 83 D HA 0.625 5.265 4.640 -0.000 0.000 0.249 83 D C -0.006 176.040 176.300 -0.425 0.000 1.078 83 D CA 0.531 54.355 54.000 -0.294 0.000 0.875 83 D CB 1.331 41.993 40.800 -0.231 0.000 1.175 83 D HN 0.881 nan 8.370 nan 0.000 0.440 84 G N 1.122 109.787 108.800 -0.225 0.000 3.055 84 G HA2 0.531 4.491 3.960 -0.000 0.000 0.685 84 G HA3 0.531 4.491 3.960 -0.000 0.000 0.685 84 G C -0.055 174.865 174.900 0.032 0.000 1.212 84 G CA -0.189 44.554 45.100 -0.594 0.000 0.822 84 G HN 1.174 nan 8.290 nan 0.000 0.610 85 G N 0.247 109.241 108.800 0.323 0.000 2.339 85 G HA2 0.463 4.423 3.960 -0.000 0.000 0.275 85 G HA3 0.463 4.423 3.960 -0.000 0.000 0.275 85 G C 0.737 175.778 174.900 0.235 0.000 1.323 85 G CA 0.093 45.398 45.100 0.341 0.000 0.927 85 G HN 1.266 nan 8.290 nan 0.000 0.486 86 I N -0.156 120.536 120.570 0.204 0.000 2.361 86 I HA 0.033 4.203 4.170 -0.000 0.000 0.251 86 I C 0.929 176.914 176.117 -0.220 0.000 1.133 86 I CA 1.047 62.348 61.300 0.002 0.000 1.413 86 I CB -1.237 36.760 38.000 -0.006 0.000 1.073 86 I HN 0.280 nan 8.210 nan 0.000 0.424 87 Y N 1.460 121.754 120.300 -0.010 0.000 2.327 87 Y HA 0.247 4.797 4.550 -0.000 0.000 0.336 87 Y C 0.769 176.492 175.900 -0.294 0.000 1.035 87 Y CA -1.069 56.923 58.100 -0.180 0.000 1.165 87 Y CB 0.225 38.492 38.460 -0.321 0.000 1.181 87 Y HN -0.038 nan 8.280 nan 0.000 0.494 88 D N 2.237 122.553 120.400 -0.139 0.000 2.417 88 D HA 0.002 4.642 4.640 -0.000 0.000 0.250 88 D C 0.009 176.172 176.300 -0.229 0.000 1.166 88 D CA 0.669 54.583 54.000 -0.143 0.000 0.881 88 D CB 0.484 41.245 40.800 -0.065 0.000 1.164 88 D HN 0.737 nan 8.370 nan 0.000 0.467 89 H N 0.394 119.395 119.070 -0.115 0.000 3.058 89 H HA 0.023 4.579 4.556 -0.000 0.000 0.266 89 H C 1.115 176.349 175.328 -0.156 0.000 1.135 89 H CA -0.150 55.839 56.048 -0.099 0.000 1.174 89 H CB 0.775 30.459 29.762 -0.130 0.000 1.581 89 H HN 0.371 nan 8.280 nan 0.000 0.553 90 D N 0.610 120.905 120.400 -0.175 0.000 2.219 90 D HA -0.186 4.454 4.640 -0.000 0.000 0.205 90 D C 1.513 177.721 176.300 -0.153 0.000 0.970 90 D CA 0.721 54.599 54.000 -0.203 0.000 0.851 90 D CB -0.605 40.026 40.800 -0.282 0.000 0.943 90 D HN 0.358 nan 8.370 nan 0.000 0.488 91 F N 1.157 121.105 119.950 -0.005 0.000 2.091 91 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 91 F C 2.767 178.579 175.800 0.020 0.000 1.103 91 F CA 0.881 58.880 58.000 -0.002 0.000 1.228 91 F CB -0.489 38.499 39.000 -0.021 0.000 0.984 91 F HN -0.138 nan 8.300 nan 0.000 0.477 92 V N 0.123 120.156 119.914 0.199 0.000 2.343 92 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 92 V C 2.565 178.735 176.094 0.126 0.000 1.051 92 V CA 1.774 64.170 62.300 0.161 0.000 1.036 92 V CB -1.291 30.575 31.823 0.072 0.000 0.654 92 V HN 0.396 nan 8.190 nan 0.000 0.451 93 A N -0.413 122.435 122.820 0.048 0.000 1.940 93 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 93 A C 2.398 179.990 177.584 0.014 0.000 1.176 93 A CA 2.607 54.646 52.037 0.002 0.000 0.631 93 A CB -0.949 18.019 19.000 -0.054 0.000 0.814 93 A HN 0.505 nan 8.150 nan 0.000 0.446 94 T N 0.021 114.596 114.554 0.034 0.000 2.777 94 T HA 0.040 4.389 4.350 -0.000 0.000 0.266 94 T C 2.239 176.969 174.700 0.050 0.000 1.040 94 T CA 1.440 63.563 62.100 0.038 0.000 1.141 94 T CB -0.411 68.491 68.868 0.057 0.000 0.868 94 T HN 0.599 nan 8.240 nan 0.000 0.444 95 A N 0.863 123.739 122.820 0.094 0.000 1.933 95 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 95 A C 2.548 180.131 177.584 -0.002 0.000 1.175 95 A CA 1.372 53.454 52.037 0.074 0.000 0.628 95 A CB -0.927 18.190 19.000 0.194 0.000 0.814 95 A HN 0.364 nan 8.150 nan 0.000 0.444 96 V N -0.126 119.794 119.914 0.011 0.000 2.323 96 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 96 V C 2.390 178.458 176.094 -0.044 0.000 1.041 96 V CA 1.904 64.183 62.300 -0.036 0.000 1.025 96 V CB -0.578 31.243 31.823 -0.003 0.000 0.656 96 V HN 0.561 nan 8.190 nan 0.000 0.451 97 I N 0.338 120.890 120.570 -0.029 0.000 2.315 97 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 97 I C 2.188 178.283 176.117 -0.036 0.000 1.117 97 I CA 1.653 62.930 61.300 -0.038 0.000 1.404 97 I CB -0.463 37.515 38.000 -0.035 0.000 1.071 97 I HN 0.402 nan 8.210 nan 0.000 0.419 98 N N 0.442 119.127 118.700 -0.026 0.000 2.135 98 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 98 N C 2.036 177.524 175.510 -0.038 0.000 1.027 98 N CA 1.044 54.079 53.050 -0.024 0.000 0.849 98 N CB -0.265 38.215 38.487 -0.012 0.000 1.002 98 N HN 0.355 nan 8.380 nan 0.000 0.425 99 G N 1.118 109.887 108.800 -0.052 0.000 2.442 99 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 99 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 99 G C 1.462 176.319 174.900 -0.071 0.000 1.141 99 G CA 0.595 45.651 45.100 -0.073 0.000 0.763 99 G HN 0.186 nan 8.290 nan 0.000 0.554 100 M N -0.674 118.884 119.600 -0.070 0.000 2.159 100 M HA 0.012 4.492 4.480 -0.000 0.000 0.263 100 M C 2.528 178.793 176.300 -0.058 0.000 1.063 100 M CA 1.406 56.663 55.300 -0.070 0.000 1.110 100 M CB -0.196 32.359 32.600 -0.076 0.000 1.374 100 M HN 0.338 nan 8.290 nan 0.000 0.411 101 M N 0.461 120.032 119.600 -0.048 0.000 2.117 101 M HA -0.214 4.266 4.480 -0.000 0.000 0.262 101 M C 2.049 178.327 176.300 -0.037 0.000 1.065 101 M CA 1.902 57.179 55.300 -0.039 0.000 1.114 101 M CB -0.589 31.992 32.600 -0.031 0.000 1.361 101 M HN 0.222 nan 8.290 nan 0.000 0.408 102 Q N -0.726 119.051 119.800 -0.038 0.000 2.061 102 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 102 Q C 1.850 177.827 176.000 -0.039 0.000 0.984 102 Q CA 2.270 58.051 55.803 -0.036 0.000 0.846 102 Q CB -0.154 28.560 28.738 -0.039 0.000 0.902 102 Q HN 0.466 nan 8.270 nan 0.000 0.421 103 V N 1.688 121.574 119.914 -0.047 0.000 2.407 103 V HA -0.302 3.817 4.120 -0.000 0.000 0.248 103 V C 2.394 178.463 176.094 -0.043 0.000 1.055 103 V CA 2.242 64.512 62.300 -0.049 0.000 1.049 103 V CB -0.762 31.025 31.823 -0.061 0.000 0.662 103 V HN 0.584 nan 8.190 nan 0.000 0.455 104 Q N -0.414 119.361 119.800 -0.042 0.000 2.311 104 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 104 Q C 2.110 178.093 176.000 -0.029 0.000 0.954 104 Q CA 1.378 57.160 55.803 -0.035 0.000 0.885 104 Q CB -0.303 28.413 28.738 -0.036 0.000 0.963 104 Q HN 0.525 nan 8.270 nan 0.000 0.471 105 L N 0.624 121.830 121.223 -0.028 0.000 2.156 105 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 105 L C 2.522 179.379 176.870 -0.022 0.000 1.095 105 L CA 1.350 56.176 54.840 -0.023 0.000 0.770 105 L CB -0.151 41.895 42.059 -0.022 0.000 0.914 105 L HN 0.374 nan 8.230 nan 0.000 0.439 106 E N -0.391 119.795 120.200 -0.025 0.000 2.140 106 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 106 E C 1.845 178.432 176.600 -0.022 0.000 0.973 106 E CA 1.416 57.803 56.400 -0.023 0.000 0.829 106 E CB 0.318 30.003 29.700 -0.027 0.000 0.781 106 E HN 0.435 nan 8.360 nan 0.000 0.466 107 T N -2.599 111.941 114.554 -0.024 0.000 3.022 107 T HA 0.122 4.472 4.350 -0.000 0.000 0.250 107 T C 0.309 174.998 174.700 -0.017 0.000 1.060 107 T CA 0.232 62.319 62.100 -0.021 0.000 1.013 107 T CB 0.126 68.980 68.868 -0.023 0.000 0.982 107 T HN 0.203 nan 8.240 nan 0.000 0.508 108 E N 0.179 120.368 120.200 -0.019 0.000 2.586 108 E HA -0.126 4.224 4.350 -0.000 0.000 0.259 108 E C -0.857 175.734 176.600 -0.016 0.000 1.107 108 E CA 0.260 56.649 56.400 -0.017 0.000 0.754 108 E CB -2.199 27.492 29.700 -0.016 0.000 1.335 108 E HN 0.493 nan 8.360 nan 0.000 0.411 109 V N 0.509 120.414 119.914 -0.015 0.000 2.417 109 V HA 0.304 4.424 4.120 -0.000 0.000 0.291 109 V C -2.035 174.049 176.094 -0.017 0.000 1.024 109 V CA -1.892 60.403 62.300 -0.009 0.000 0.861 109 V CB 1.588 33.415 31.823 0.007 0.000 0.985 109 V HN -0.065 nan 8.190 nan 0.000 0.436 110 P HA 0.084 nan 4.420 nan 0.000 0.264 110 P C -0.703 176.581 177.300 -0.027 0.000 1.193 110 P CA 0.212 63.299 63.100 -0.021 0.000 0.763 110 P CB 0.481 32.170 31.700 -0.018 0.000 0.810 111 V N 5.755 125.645 119.914 -0.040 0.000 2.350 111 V HA 0.224 4.344 4.120 -0.000 0.000 0.285 111 V C 0.063 176.117 176.094 -0.066 0.000 1.014 111 V CA -0.510 61.752 62.300 -0.063 0.000 0.831 111 V CB 1.064 32.842 31.823 -0.075 0.000 1.000 111 V HN 0.334 nan 8.190 nan 0.000 0.433 112 L N 3.935 125.112 121.223 -0.077 0.000 2.312 112 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 112 L C 0.596 177.387 176.870 -0.132 0.000 1.070 112 L CA 0.480 55.273 54.840 -0.078 0.000 0.805 112 L CB 1.717 43.752 42.059 -0.041 0.000 1.174 112 L HN 0.626 nan 8.230 nan 0.000 0.434 113 S N 2.064 117.699 115.700 -0.109 0.000 2.457 113 S HA 0.553 5.023 4.470 -0.000 0.000 0.289 113 S C -0.117 174.397 174.600 -0.143 0.000 1.163 113 S CA -0.556 57.569 58.200 -0.126 0.000 1.078 113 S CB 0.643 63.788 63.200 -0.093 0.000 0.987 113 S HN 0.362 nan 8.310 nan 0.000 0.482 114 V N 5.999 125.807 119.914 -0.177 0.000 2.771 114 V HA 0.276 4.396 4.120 -0.000 0.000 0.355 114 V C -0.615 175.410 176.094 -0.114 0.000 1.289 114 V CA -0.435 61.751 62.300 -0.189 0.000 1.231 114 V CB 0.801 32.501 31.823 -0.206 0.000 1.396 114 V HN 0.703 nan 8.190 nan 0.000 0.628 115 V N 3.393 123.255 119.914 -0.087 0.000 2.277 115 V HA 0.422 4.542 4.120 -0.000 0.000 0.269 115 V C -0.306 175.764 176.094 -0.041 0.000 1.036 115 V CA -0.376 61.911 62.300 -0.022 0.000 0.821 115 V CB 1.416 33.216 31.823 -0.038 0.000 1.052 115 V HN 0.262 nan 8.190 nan 0.000 0.462 116 L N 4.482 125.706 121.223 0.003 0.000 2.289 116 L HA 0.605 4.945 4.340 -0.000 0.000 0.285 116 L C 0.547 177.355 176.870 -0.103 0.000 1.049 116 L CA 0.270 55.091 54.840 -0.031 0.000 0.804 116 L CB 1.481 43.518 42.059 -0.036 0.000 1.195 116 L HN 0.539 nan 8.230 nan 0.000 0.428 117 T N 3.996 118.456 114.554 -0.157 0.000 2.934 117 T HA 0.442 4.792 4.350 -0.000 0.000 0.328 117 T C -2.228 172.314 174.700 -0.263 0.000 1.068 117 T CA -0.959 60.977 62.100 -0.274 0.000 1.018 117 T CB 1.365 70.091 68.868 -0.237 0.000 1.009 117 T HN 0.410 nan 8.240 nan 0.000 0.471 118 P HA 0.232 nan 4.420 nan 0.000 0.274 118 P C 0.553 177.780 177.300 -0.123 0.000 1.237 118 P CA -0.402 62.630 63.100 -0.113 0.000 0.793 118 P CB 1.103 32.741 31.700 -0.103 0.000 0.977 119 H N -0.143 118.970 119.070 0.071 0.000 2.456 119 H HA -0.054 4.502 4.556 -0.000 0.000 0.296 119 H C 0.191 175.612 175.328 0.154 0.000 1.079 119 H CA 1.494 57.594 56.048 0.088 0.000 1.322 119 H CB 0.145 29.980 29.762 0.122 0.000 1.388 119 H HN 0.492 nan 8.280 nan 0.000 0.538 120 H N -1.288 117.908 119.070 0.210 0.000 4.662 120 H HA 0.058 4.614 4.556 -0.000 0.000 0.650 120 H C -0.876 174.573 175.328 0.201 0.000 1.906 120 H CA 0.053 56.194 56.048 0.154 0.000 1.601 120 H CB -0.447 29.400 29.762 0.141 0.000 3.660 120 H HN 0.308 nan 8.280 nan 0.000 0.511 121 S N 4.148 119.926 115.700 0.130 0.000 2.968 121 S HA -0.152 4.318 4.470 -0.000 0.000 0.857 121 S C 1.376 176.117 174.600 0.235 0.000 0.949 121 S CA 0.692 58.978 58.200 0.144 0.000 1.383 121 S CB -0.090 63.195 63.200 0.142 0.000 0.988 121 S HN 0.959 nan 8.310 nan 0.000 0.236 122 K N 3.251 123.736 120.400 0.142 0.000 2.334 122 K HA -0.251 4.069 4.320 -0.000 0.000 0.204 122 K C 1.423 178.118 176.600 0.159 0.000 1.043 122 K CA 2.236 58.604 56.287 0.135 0.000 0.933 122 K CB -0.811 31.724 32.500 0.057 0.000 0.734 122 K HN 0.756 nan 8.250 nan 0.000 0.479 123 E N 0.959 121.271 120.200 0.187 0.000 2.012 123 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 123 E C 2.087 178.745 176.600 0.098 0.000 1.007 123 E CA 1.667 58.152 56.400 0.142 0.000 0.816 123 E CB -0.333 29.509 29.700 0.236 0.000 0.762 123 E HN 0.668 nan 8.360 nan 0.000 0.451 124 H N -1.038 118.111 119.070 0.131 0.000 2.384 124 H HA 0.047 4.603 4.556 -0.000 0.000 0.300 124 H C 2.132 177.583 175.328 0.205 0.000 1.057 124 H CA 1.061 57.203 56.048 0.156 0.000 1.370 124 H CB -0.489 29.460 29.762 0.312 0.000 1.417 124 H HN 0.297 nan 8.280 nan 0.000 0.527 125 H N 0.706 119.981 119.070 0.341 0.000 2.394 125 H HA -0.140 4.416 4.556 -0.000 0.000 0.297 125 H C 0.729 176.207 175.328 0.249 0.000 1.113 125 H CA 1.761 57.990 56.048 0.301 0.000 1.277 125 H CB 0.222 30.086 29.762 0.169 0.000 1.370 125 H HN 0.426 nan 8.280 nan 0.000 0.506 126 D N -0.455 120.061 120.400 0.194 0.000 2.289 126 D HA -0.090 4.550 4.640 -0.000 0.000 0.207 126 D C 1.864 178.258 176.300 0.157 0.000 0.966 126 D CA 0.125 54.196 54.000 0.118 0.000 0.868 126 D CB -0.480 40.366 40.800 0.077 0.000 0.943 126 D HN 0.263 nan 8.370 nan 0.000 0.514 127 F N 0.925 120.808 119.950 -0.112 0.000 2.060 127 F HA -0.081 4.446 4.527 -0.000 0.000 0.295 127 F C 1.842 177.540 175.800 -0.170 0.000 1.120 127 F CA 1.113 58.966 58.000 -0.244 0.000 1.205 127 F CB -0.906 37.778 39.000 -0.526 0.000 0.986 127 F HN -0.135 nan 8.300 nan 0.000 0.470 128 F N -0.011 119.901 119.950 -0.063 0.000 2.161 128 F HA -0.259 4.268 4.527 -0.000 0.000 0.300 128 F C 2.813 178.582 175.800 -0.052 0.000 1.089 128 F CA 1.696 59.615 58.000 -0.135 0.000 1.282 128 F CB -0.784 38.108 39.000 -0.180 0.000 1.010 128 F HN 0.159 nan 8.300 nan 0.000 0.485 129 H N -0.550 118.511 119.070 -0.015 0.000 2.389 129 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 129 H C 2.298 177.668 175.328 0.069 0.000 1.081 129 H CA 1.066 57.104 56.048 -0.016 0.000 1.345 129 H CB -0.134 29.603 29.762 -0.041 0.000 1.393 129 H HN 0.325 nan 8.280 nan 0.000 0.520 130 A N 0.565 123.498 122.820 0.187 0.000 1.841 130 A HA -0.187 4.133 4.320 -0.000 0.000 0.214 130 A C 2.195 179.866 177.584 0.146 0.000 1.195 130 A CA 1.387 53.514 52.037 0.151 0.000 0.611 130 A CB -1.026 18.065 19.000 0.151 0.000 0.835 130 A HN 0.515 nan 8.150 nan 0.000 0.443 131 H N -1.824 117.230 119.070 -0.027 0.000 2.289 131 H HA -0.210 4.346 4.556 -0.000 0.000 0.296 131 H C 1.930 177.274 175.328 0.028 0.000 1.091 131 H CA 2.288 58.305 56.048 -0.053 0.000 1.274 131 H CB -0.248 29.379 29.762 -0.225 0.000 1.364 131 H HN 0.456 nan 8.280 nan 0.000 0.490 132 F N 1.201 121.100 119.950 -0.085 0.000 2.202 132 F HA -0.154 4.373 4.527 -0.000 0.000 0.301 132 F C 2.799 178.556 175.800 -0.071 0.000 1.082 132 F CA 1.582 59.515 58.000 -0.111 0.000 1.313 132 F CB -0.222 38.724 39.000 -0.090 0.000 1.024 132 F HN 0.139 nan 8.300 nan 0.000 0.495 133 K N -0.013 120.467 120.400 0.134 0.000 2.097 133 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 133 K C 2.007 178.623 176.600 0.028 0.000 1.050 133 K CA 1.150 57.490 56.287 0.089 0.000 0.938 133 K CB -0.184 32.371 32.500 0.092 0.000 0.718 133 K HN 0.093 nan 8.250 nan 0.000 0.442 134 V N 1.563 121.467 119.914 -0.016 0.000 2.270 134 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 134 V C 2.191 178.226 176.094 -0.098 0.000 1.043 134 V CA 1.566 63.841 62.300 -0.043 0.000 1.014 134 V CB -0.335 31.470 31.823 -0.031 0.000 0.645 134 V HN 0.262 nan 8.190 nan 0.000 0.447 135 K N 0.654 120.909 120.400 -0.241 0.000 2.211 135 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 135 K C 2.136 178.682 176.600 -0.091 0.000 1.047 135 K CA 1.399 57.533 56.287 -0.255 0.000 0.935 135 K CB -1.142 31.055 32.500 -0.505 0.000 0.728 135 K HN 0.552 nan 8.250 nan 0.000 0.452 136 G N 0.514 109.308 108.800 -0.009 0.000 2.408 136 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 136 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 136 G C 1.684 176.666 174.900 0.137 0.000 1.150 136 G CA 0.690 45.882 45.100 0.155 0.000 0.776 136 G HN 0.146 nan 8.290 nan 0.000 0.542 137 V N 0.649 120.563 119.914 0.001 0.000 2.307 137 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 137 V C 2.649 178.585 176.094 -0.265 0.000 1.045 137 V CA 2.095 64.308 62.300 -0.144 0.000 1.024 137 V CB -0.525 31.236 31.823 -0.103 0.000 0.651 137 V HN 0.444 nan 8.190 nan 0.000 0.449 138 E N 0.461 120.611 120.200 -0.083 0.000 2.058 138 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 138 E C 2.351 178.968 176.600 0.029 0.000 0.997 138 E CA 1.398 57.798 56.400 0.000 0.000 0.801 138 E CB -0.387 29.327 29.700 0.023 0.000 0.746 138 E HN 0.588 nan 8.360 nan 0.000 0.450 139 A N 1.597 124.466 122.820 0.081 0.000 1.892 139 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 139 A C 2.427 180.197 177.584 0.311 0.000 1.188 139 A CA 2.018 54.178 52.037 0.206 0.000 0.631 139 A CB -0.807 18.351 19.000 0.263 0.000 0.822 139 A HN 0.319 nan 8.150 nan 0.000 0.447 140 A N -0.947 121.969 122.820 0.159 0.000 1.933 140 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 140 A C 1.905 179.463 177.584 -0.044 0.000 1.175 140 A CA 1.793 53.725 52.037 -0.176 0.000 0.628 140 A CB -0.971 17.688 19.000 -0.568 0.000 0.814 140 A HN 0.780 nan 8.150 nan 0.000 0.444 141 H N -0.811 118.281 119.070 0.037 0.000 2.357 141 H HA 0.043 4.599 4.556 -0.000 0.000 0.301 141 H C 2.546 177.910 175.328 0.060 0.000 1.082 141 H CA 0.803 56.872 56.048 0.035 0.000 1.342 141 H CB 0.006 29.784 29.762 0.027 0.000 1.389 141 H HN 0.562 nan 8.280 nan 0.000 0.511 142 A N 1.383 124.315 122.820 0.185 0.000 1.865 142 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 142 A C 2.583 180.247 177.584 0.134 0.000 1.191 142 A CA 1.558 53.675 52.037 0.135 0.000 0.623 142 A CB -1.214 17.853 19.000 0.111 0.000 0.826 142 A HN 0.471 nan 8.150 nan 0.000 0.444 143 A N -0.307 122.622 122.820 0.182 0.000 1.884 143 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 143 A C 2.235 179.914 177.584 0.160 0.000 1.197 143 A CA 1.873 54.031 52.037 0.201 0.000 0.637 143 A CB -0.791 18.421 19.000 0.354 0.000 0.827 143 A HN 0.506 nan 8.150 nan 0.000 0.450 144 L N -1.325 120.005 121.223 0.179 0.000 2.046 144 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 144 L C 2.972 179.909 176.870 0.111 0.000 1.077 144 L CA 1.813 56.767 54.840 0.190 0.000 0.747 144 L CB -0.495 41.674 42.059 0.183 0.000 0.896 144 L HN 0.575 nan 8.230 nan 0.000 0.432 145 Q N -0.133 119.725 119.800 0.096 0.000 2.046 145 Q HA -0.244 4.096 4.340 -0.000 0.000 0.200 145 Q C 2.257 178.275 176.000 0.030 0.000 0.975 145 Q CA 1.606 57.444 55.803 0.059 0.000 0.836 145 Q CB -0.027 28.748 28.738 0.062 0.000 0.896 145 Q HN 0.354 nan 8.270 nan 0.000 0.428 146 I N -0.014 120.573 120.570 0.028 0.000 2.394 146 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 146 I C 1.911 178.004 176.117 -0.040 0.000 1.136 146 I CA 0.863 62.163 61.300 0.000 0.000 1.425 146 I CB -0.153 37.851 38.000 0.007 0.000 1.079 146 I HN 0.009 nan 8.210 nan 0.000 0.425 147 V N -0.582 119.284 119.914 -0.079 0.000 2.453 147 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 147 V C 2.621 178.626 176.094 -0.148 0.000 1.048 147 V CA 1.802 63.980 62.300 -0.202 0.000 1.049 147 V CB -0.516 31.012 31.823 -0.490 0.000 0.672 147 V HN 0.585 nan 8.190 nan 0.000 0.457 148 S N -0.216 115.441 115.700 -0.071 0.000 2.355 148 S HA -0.220 4.250 4.470 -0.000 0.000 0.222 148 S C 2.011 176.599 174.600 -0.019 0.000 1.031 148 S CA 1.836 60.023 58.200 -0.023 0.000 0.993 148 S CB -0.204 63.008 63.200 0.020 0.000 0.859 148 S HN 0.572 nan 8.310 nan 0.000 0.453 149 E N 1.184 121.375 120.200 -0.016 0.000 2.110 149 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 149 E C 2.318 178.907 176.600 -0.020 0.000 0.988 149 E CA 1.246 57.639 56.400 -0.012 0.000 0.804 149 E CB -0.155 29.542 29.700 -0.006 0.000 0.745 149 E HN 0.564 nan 8.360 nan 0.000 0.458 150 R N -0.348 120.132 120.500 -0.033 0.000 2.092 150 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 150 R C 2.520 178.800 176.300 -0.033 0.000 1.119 150 R CA 1.367 57.446 56.100 -0.035 0.000 0.970 150 R CB -0.463 29.809 30.300 -0.048 0.000 0.864 150 R HN 0.231 nan 8.270 nan 0.000 0.440 151 S N 0.547 116.222 115.700 -0.040 0.000 2.474 151 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 151 S C 1.880 176.471 174.600 -0.015 0.000 0.997 151 S CA 0.496 58.678 58.200 -0.029 0.000 0.949 151 S CB 0.003 63.184 63.200 -0.032 0.000 0.766 151 S HN 0.238 nan 8.310 nan 0.000 0.517 152 R N -0.179 120.314 120.500 -0.012 0.000 2.052 152 R HA 0.288 4.628 4.340 -0.000 0.000 0.224 152 R C -0.100 176.195 176.300 -0.007 0.000 1.149 152 R CA 0.825 56.922 56.100 -0.006 0.000 0.962 152 R CB -0.200 30.098 30.300 -0.003 0.000 0.856 152 R HN 0.346 nan 8.270 nan 0.000 0.433 153 I N 1.349 121.913 120.570 -0.009 0.000 2.316 153 I HA 0.220 4.390 4.170 -0.000 0.000 0.286 153 I C -0.159 175.952 176.117 -0.010 0.000 1.107 153 I CA 0.135 61.430 61.300 -0.008 0.000 1.219 153 I CB 0.486 38.482 38.000 -0.007 0.000 1.455 153 I HN 0.389 nan 8.210 nan 0.000 0.498 154 A N 0.000 122.814 122.820 -0.009 0.000 2.254 154 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 154 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 154 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486