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 3h5i_1_A DATA FIRST_RESID 4 DATA SEQUENCE KKILIVEDSK FQAKTIANIL NKYGYTVEIA LTGEAAVEKV SGGWYPDLIL DATA SEQUENCE MDIELGEGMD GVQTALAIQQ ISELPVVFLT AHTEPAVVEK IRSVTAYGYV DATA SEQUENCE MKSATEQVLI TIVEMALRLY EANVH 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.701 176.600 0.169 0.000 0.988 4 K CA 0.000 56.365 56.287 0.130 0.000 0.838 4 K CB 0.000 32.650 32.500 0.250 0.000 1.064 5 K N 3.016 123.462 120.400 0.077 0.000 2.235 5 K HA 0.587 4.904 4.320 -0.004 0.000 0.266 5 K C -0.046 176.581 176.600 0.045 0.000 0.980 5 K CA -0.552 55.790 56.287 0.092 0.000 0.849 5 K CB 1.311 33.790 32.500 -0.035 0.000 1.098 5 K HN 0.399 nan 8.250 nan 0.000 0.445 6 I N 3.809 124.450 120.570 0.118 0.000 2.433 6 I HA 0.253 4.420 4.170 -0.004 0.000 0.292 6 I C -0.894 175.315 176.117 0.154 0.000 1.001 6 I CA -1.243 60.079 61.300 0.036 0.000 1.119 6 I CB 1.457 39.411 38.000 -0.077 0.000 1.289 6 I HN 0.318 nan 8.210 nan 0.000 0.438 7 L N 7.926 129.226 121.223 0.127 0.000 2.282 7 L HA 0.564 4.901 4.340 -0.004 0.000 0.288 7 L C -0.702 176.181 176.870 0.022 0.000 1.033 7 L CA -0.019 54.916 54.840 0.157 0.000 0.807 7 L CB 1.013 43.216 42.059 0.239 0.000 1.209 7 L HN 0.393 nan 8.230 nan 0.000 0.423 8 I N 5.720 126.293 120.570 0.005 0.000 2.354 8 I HA 0.398 4.566 4.170 -0.004 0.000 0.292 8 I C -0.781 175.324 176.117 -0.020 0.000 0.989 8 I CA -0.672 60.612 61.300 -0.025 0.000 1.188 8 I CB 1.697 39.678 38.000 -0.030 0.000 1.342 8 I HN 0.246 nan 8.210 nan 0.000 0.457 9 V N 5.451 125.353 119.914 -0.020 0.000 2.350 9 V HA 0.568 4.686 4.120 -0.004 0.000 0.285 9 V C -0.493 175.604 176.094 0.005 0.000 1.014 9 V CA -0.442 61.854 62.300 -0.008 0.000 0.831 9 V CB 1.282 33.102 31.823 -0.005 0.000 1.000 9 V HN 0.723 nan 8.190 nan 0.000 0.433 10 E N 2.725 122.928 120.200 0.006 0.000 2.347 10 E HA 0.277 4.625 4.350 -0.004 0.000 0.285 10 E C -0.023 176.587 176.600 0.017 0.000 0.925 10 E CA -0.455 55.954 56.400 0.015 0.000 0.779 10 E CB 2.026 31.731 29.700 0.007 0.000 1.233 10 E HN 0.501 nan 8.360 nan 0.000 0.414 11 D N 1.968 122.383 120.400 0.025 0.000 2.178 11 D HA -0.054 4.583 4.640 -0.004 0.000 0.202 11 D C 0.113 176.432 176.300 0.032 0.000 0.974 11 D CA 1.032 55.048 54.000 0.026 0.000 0.841 11 D CB 0.353 41.169 40.800 0.028 0.000 0.953 11 D HN 0.163 nan 8.370 nan 0.000 0.478 12 S N -0.256 115.470 115.700 0.043 0.000 2.411 12 S HA 0.153 4.621 4.470 -0.004 0.000 0.294 12 S C 0.874 175.516 174.600 0.070 0.000 1.115 12 S CA -0.682 57.560 58.200 0.069 0.000 1.071 12 S CB 1.001 64.259 63.200 0.097 0.000 0.967 12 S HN 0.170 nan 8.310 nan 0.000 0.488 13 K N 3.977 124.418 120.400 0.069 0.000 2.103 13 K HA -0.148 4.170 4.320 -0.004 0.000 0.207 13 K C 1.522 178.164 176.600 0.071 0.000 1.048 13 K CA 1.642 57.961 56.287 0.054 0.000 0.930 13 K CB -0.244 32.286 32.500 0.049 0.000 0.716 13 K HN 0.752 nan 8.250 nan 0.000 0.444 14 F N 1.932 121.880 119.950 -0.004 0.000 2.102 14 F HA -0.224 4.301 4.527 -0.004 0.000 0.298 14 F C 2.291 178.090 175.800 -0.001 0.000 1.105 14 F CA 1.563 59.562 58.000 -0.002 0.000 1.239 14 F CB -0.141 38.858 39.000 -0.001 0.000 0.991 14 F HN 0.093 nan 8.300 nan 0.000 0.474 15 Q N 0.318 120.173 119.800 0.092 0.000 2.050 15 Q HA -0.197 4.141 4.340 -0.004 0.000 0.202 15 Q C 2.524 178.472 176.000 -0.087 0.000 0.980 15 Q CA 1.547 57.345 55.803 -0.009 0.000 0.840 15 Q CB -0.892 27.885 28.738 0.065 0.000 0.898 15 Q HN 0.550 nan 8.270 nan 0.000 0.424 16 A N 1.812 124.601 122.820 -0.052 0.000 1.883 16 A HA -0.198 4.120 4.320 -0.004 0.000 0.217 16 A C 2.105 179.634 177.584 -0.091 0.000 1.186 16 A CA 1.444 53.448 52.037 -0.056 0.000 0.624 16 A CB -0.323 18.658 19.000 -0.031 0.000 0.822 16 A HN 0.120 nan 8.150 nan 0.000 0.444 17 K N -0.737 119.585 120.400 -0.129 0.000 2.147 17 K HA -0.090 4.228 4.320 -0.004 0.000 0.205 17 K C 2.095 178.574 176.600 -0.201 0.000 1.049 17 K CA 1.677 57.873 56.287 -0.151 0.000 0.936 17 K CB -0.717 31.688 32.500 -0.158 0.000 0.722 17 K HN 0.527 nan 8.250 nan 0.000 0.446 18 T N 1.900 116.267 114.554 -0.312 0.000 2.737 18 T HA -0.058 4.290 4.350 -0.004 0.000 0.265 18 T C 2.067 176.688 174.700 -0.132 0.000 1.038 18 T CA 1.028 62.955 62.100 -0.289 0.000 1.144 18 T CB -0.131 68.503 68.868 -0.389 0.000 0.866 18 T HN 0.118 nan 8.240 nan 0.000 0.434 19 I N 1.347 121.855 120.570 -0.103 0.000 2.202 19 I HA -0.155 4.012 4.170 -0.004 0.000 0.242 19 I C 2.908 179.006 176.117 -0.031 0.000 1.091 19 I CA 1.048 62.316 61.300 -0.054 0.000 1.368 19 I CB -0.506 37.463 38.000 -0.051 0.000 1.058 19 I HN 0.171 nan 8.210 nan 0.000 0.410 20 A N 1.156 123.953 122.820 -0.039 0.000 1.917 20 A HA -0.262 4.056 4.320 -0.004 0.000 0.219 20 A C 2.079 179.671 177.584 0.014 0.000 1.182 20 A CA 2.242 54.273 52.037 -0.010 0.000 0.633 20 A CB -0.780 18.206 19.000 -0.023 0.000 0.819 20 A HN 0.437 nan 8.150 nan 0.000 0.448 21 N N 0.071 118.764 118.700 -0.013 0.000 2.120 21 N HA -0.107 4.630 4.740 -0.004 0.000 0.188 21 N C 1.648 177.186 175.510 0.046 0.000 1.024 21 N CA 1.610 54.661 53.050 0.001 0.000 0.852 21 N CB -0.508 37.959 38.487 -0.033 0.000 1.003 21 N HN 0.600 nan 8.380 nan 0.000 0.424 22 I N 0.944 121.552 120.570 0.063 0.000 2.179 22 I HA -0.248 3.920 4.170 -0.004 0.000 0.242 22 I C 2.068 178.351 176.117 0.277 0.000 1.088 22 I CA 0.923 62.317 61.300 0.156 0.000 1.357 22 I CB -0.261 37.810 38.000 0.119 0.000 1.051 22 I HN 0.054 nan 8.210 nan 0.000 0.409 23 L N 0.228 121.565 121.223 0.190 0.000 2.046 23 L HA -0.219 4.118 4.340 -0.004 0.000 0.208 23 L C 2.122 179.202 176.870 0.351 0.000 1.077 23 L CA 1.742 56.743 54.840 0.268 0.000 0.747 23 L CB -0.818 41.303 42.059 0.103 0.000 0.896 23 L HN 0.323 nan 8.230 nan 0.000 0.432 24 N N -0.023 118.795 118.700 0.195 0.000 2.205 24 N HA -0.244 4.494 4.740 -0.004 0.000 0.186 24 N C 1.834 177.390 175.510 0.077 0.000 1.015 24 N CA 0.940 54.066 53.050 0.127 0.000 0.862 24 N CB -0.067 38.458 38.487 0.062 0.000 0.986 24 N HN 0.287 nan 8.380 nan 0.000 0.429 25 K N 0.561 120.995 120.400 0.057 0.000 2.209 25 K HA -0.155 4.162 4.320 -0.004 0.000 0.204 25 K C 0.530 176.974 176.600 -0.260 0.000 1.048 25 K CA 1.240 57.451 56.287 -0.126 0.000 0.940 25 K CB -0.003 32.377 32.500 -0.200 0.000 0.729 25 K HN 0.329 nan 8.250 nan 0.000 0.451 26 Y N -0.671 119.666 120.300 0.062 0.000 2.468 26 Y HA 0.239 4.787 4.550 -0.004 0.000 0.268 26 Y C 1.219 177.021 175.900 -0.163 0.000 1.177 26 Y CA 0.251 58.364 58.100 0.021 0.000 1.265 26 Y CB 1.165 39.717 38.460 0.154 0.000 1.103 26 Y HN 0.320 nan 8.280 nan 0.000 0.522 27 G N -1.180 107.593 108.800 -0.045 0.000 2.159 27 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.227 27 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.227 27 G C -0.349 174.411 174.900 -0.233 0.000 0.986 27 G CA -0.633 44.367 45.100 -0.167 0.000 0.651 27 G HN 0.264 nan 8.290 nan 0.000 0.523 28 Y N 1.767 122.110 120.300 0.072 0.000 2.299 28 Y HA 0.526 5.073 4.550 -0.005 0.000 0.326 28 Y C 1.342 177.274 175.900 0.054 0.000 1.164 28 Y CA 0.231 58.366 58.100 0.058 0.000 1.234 28 Y CB 1.151 39.644 38.460 0.055 0.000 1.219 28 Y HN 0.247 nan 8.280 nan 0.000 0.497 29 T N 0.126 114.804 114.554 0.207 0.000 2.882 29 T HA 0.700 5.047 4.350 -0.004 0.000 0.287 29 T C -0.696 174.117 174.700 0.189 0.000 0.992 29 T CA -0.651 61.545 62.100 0.161 0.000 1.076 29 T CB 0.826 69.776 68.868 0.137 0.000 0.961 29 T HN 0.377 nan 8.240 nan 0.000 0.490 30 V N 2.980 122.977 119.914 0.139 0.000 2.709 30 V HA 0.545 4.663 4.120 -0.004 0.000 0.308 30 V C -0.563 175.571 176.094 0.067 0.000 1.062 30 V CA -0.893 61.476 62.300 0.115 0.000 0.901 30 V CB 1.999 33.864 31.823 0.070 0.000 1.003 30 V HN 0.935 nan 8.190 nan 0.000 0.425 31 E N 3.523 123.759 120.200 0.060 0.000 2.227 31 E HA 0.636 4.984 4.350 -0.004 0.000 0.268 31 E C -1.145 175.416 176.600 -0.067 0.000 0.907 31 E CA -0.589 55.754 56.400 -0.095 0.000 0.786 31 E CB 3.115 32.581 29.700 -0.389 0.000 1.191 31 E HN 0.502 nan 8.360 nan 0.000 0.411 32 I N 1.173 121.686 120.570 -0.096 0.000 2.433 32 I HA 0.467 4.634 4.170 -0.004 0.000 0.292 32 I C -0.416 175.653 176.117 -0.081 0.000 1.001 32 I CA -0.792 60.468 61.300 -0.067 0.000 1.119 32 I CB 1.849 39.816 38.000 -0.053 0.000 1.289 32 I HN 0.403 nan 8.210 nan 0.000 0.438 33 A N 6.637 129.423 122.820 -0.055 0.000 2.331 33 A HA 0.676 4.994 4.320 -0.004 0.000 0.320 33 A C 0.130 177.698 177.584 -0.027 0.000 1.138 33 A CA -0.478 51.530 52.037 -0.049 0.000 0.790 33 A CB 0.927 19.902 19.000 -0.041 0.000 1.206 33 A HN 0.847 nan 8.150 nan 0.000 0.470 34 L N 1.628 122.837 121.223 -0.023 0.000 2.607 34 L HA 0.170 4.508 4.340 -0.004 0.000 0.228 34 L C 0.893 177.763 176.870 -0.001 0.000 1.123 34 L CA 0.730 55.565 54.840 -0.009 0.000 0.890 34 L CB -0.173 41.882 42.059 -0.007 0.000 1.103 34 L HN 0.874 nan 8.230 nan 0.000 0.468 35 T N -5.723 108.828 114.554 -0.004 0.000 2.883 35 T HA 0.446 4.794 4.350 -0.004 0.000 0.296 35 T C 0.926 175.629 174.700 0.005 0.000 1.117 35 T CA -0.089 62.013 62.100 0.004 0.000 1.006 35 T CB 1.895 70.764 68.868 0.001 0.000 1.191 35 T HN -0.022 nan 8.240 nan 0.000 0.508 36 G N 0.253 109.061 108.800 0.014 0.000 2.422 36 G HA2 -0.070 3.888 3.960 -0.004 0.000 0.218 36 G HA3 -0.070 3.888 3.960 -0.004 0.000 0.218 36 G C 1.012 175.917 174.900 0.008 0.000 1.140 36 G CA 0.645 45.755 45.100 0.017 0.000 0.775 36 G HN 0.784 nan 8.290 nan 0.000 0.545 37 E N 0.893 121.097 120.200 0.006 0.000 2.077 37 E HA 0.051 4.398 4.350 -0.004 0.000 0.193 37 E C 2.816 179.411 176.600 -0.008 0.000 0.989 37 E CA 1.117 57.518 56.400 0.001 0.000 0.800 37 E CB -0.426 29.275 29.700 0.001 0.000 0.746 37 E HN 0.344 nan 8.360 nan 0.000 0.452 38 A N 1.090 123.902 122.820 -0.013 0.000 1.908 38 A HA -0.180 4.137 4.320 -0.004 0.000 0.218 38 A C 2.373 179.939 177.584 -0.030 0.000 1.181 38 A CA 2.060 54.081 52.037 -0.027 0.000 0.627 38 A CB -0.939 18.042 19.000 -0.033 0.000 0.818 38 A HN 0.298 nan 8.150 nan 0.000 0.445 39 A N -0.669 122.140 122.820 -0.018 0.000 1.877 39 A HA -0.002 4.316 4.320 -0.004 0.000 0.216 39 A C 2.232 179.812 177.584 -0.007 0.000 1.186 39 A CA 1.806 53.838 52.037 -0.008 0.000 0.620 39 A CB -0.973 18.027 19.000 0.000 0.000 0.822 39 A HN 0.424 nan 8.150 nan 0.000 0.443 40 V N 0.121 120.030 119.914 -0.008 0.000 2.407 40 V HA -0.263 3.855 4.120 -0.004 0.000 0.248 40 V C 2.517 178.598 176.094 -0.022 0.000 1.055 40 V CA 2.277 64.570 62.300 -0.012 0.000 1.049 40 V CB -0.710 31.111 31.823 -0.002 0.000 0.662 40 V HN 0.768 nan 8.190 nan 0.000 0.455 41 E N 0.244 120.432 120.200 -0.020 0.000 2.110 41 E HA -0.279 4.068 4.350 -0.004 0.000 0.193 41 E C 2.303 178.884 176.600 -0.032 0.000 0.988 41 E CA 1.502 57.887 56.400 -0.024 0.000 0.804 41 E CB -0.034 29.651 29.700 -0.024 0.000 0.745 41 E HN 0.568 nan 8.360 nan 0.000 0.458 42 K N -0.052 120.328 120.400 -0.033 0.000 2.025 42 K HA -0.110 4.208 4.320 -0.004 0.000 0.207 42 K C 2.060 178.665 176.600 0.008 0.000 1.049 42 K CA 1.322 57.595 56.287 -0.023 0.000 0.933 42 K CB 0.100 32.573 32.500 -0.045 0.000 0.714 42 K HN 0.016 nan 8.250 nan 0.000 0.438 43 V N 1.147 121.038 119.914 -0.037 0.000 2.323 43 V HA -0.221 3.896 4.120 -0.004 0.000 0.244 43 V C 2.323 178.208 176.094 -0.349 0.000 1.041 43 V CA 2.055 64.215 62.300 -0.232 0.000 1.025 43 V CB -0.330 31.375 31.823 -0.196 0.000 0.656 43 V HN 0.525 nan 8.190 nan 0.000 0.451 44 S N 1.116 116.726 115.700 -0.150 0.000 2.419 44 S HA -0.090 4.378 4.470 -0.004 0.000 0.233 44 S C 2.022 176.596 174.600 -0.044 0.000 1.016 44 S CA 1.283 59.437 58.200 -0.076 0.000 0.974 44 S CB -0.835 62.352 63.200 -0.021 0.000 0.786 44 S HN 0.555 nan 8.310 nan 0.000 0.492 45 G N 0.798 109.572 108.800 -0.044 0.000 2.559 45 G HA2 0.348 4.306 3.960 -0.004 0.000 0.216 45 G HA3 0.348 4.306 3.960 -0.004 0.000 0.216 45 G C 1.038 175.953 174.900 0.025 0.000 1.126 45 G CA 0.305 45.404 45.100 -0.003 0.000 0.778 45 G HN 1.479 nan 8.290 nan 0.000 0.543 46 G N -2.351 106.428 108.800 -0.035 0.000 2.183 46 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.168 46 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.168 46 G C -0.124 174.842 174.900 0.110 0.000 1.008 46 G CA -0.101 45.050 45.100 0.086 0.000 0.677 46 G HN 0.417 nan 8.290 nan 0.000 0.498 47 W N 2.106 123.261 121.300 -0.242 0.000 2.291 47 W HA 0.758 5.418 4.660 -0.001 0.000 0.312 47 W C -0.955 175.407 176.519 -0.262 0.000 1.061 47 W CA -1.374 55.898 57.345 -0.121 0.000 1.296 47 W CB 0.454 29.861 29.460 -0.088 0.000 1.223 47 W HN 0.075 nan 8.180 nan 0.000 0.421 48 Y N 8.357 128.365 120.300 -0.487 0.000 2.369 48 Y HA 0.369 4.918 4.550 -0.001 0.000 0.337 48 Y C -1.606 173.827 175.900 -0.778 0.000 0.961 48 Y CA -2.592 55.236 58.100 -0.453 0.000 1.186 48 Y CB 0.696 39.010 38.460 -0.243 0.000 1.139 48 Y HN 0.252 nan 8.280 nan 0.000 0.494 49 P HA 0.103 nan 4.420 nan 0.000 0.278 49 P C -0.200 176.914 177.300 -0.310 0.000 1.258 49 P CA -0.284 62.447 63.100 -0.616 0.000 0.811 49 P CB 1.679 33.147 31.700 -0.388 0.000 1.063 50 D N -0.194 120.066 120.400 -0.234 0.000 2.317 50 D HA 0.072 4.709 4.640 -0.004 0.000 0.211 50 D C 0.549 176.686 176.300 -0.272 0.000 0.966 50 D CA 1.119 55.022 54.000 -0.162 0.000 0.876 50 D CB 0.376 41.143 40.800 -0.056 0.000 0.927 50 D HN 0.212 nan 8.370 nan 0.000 0.519 51 L N 0.100 121.165 121.223 -0.263 0.000 2.591 51 L HA 0.342 4.679 4.340 -0.004 0.000 0.257 51 L C -1.923 174.805 176.870 -0.237 0.000 0.935 51 L CA -0.528 54.124 54.840 -0.312 0.000 0.873 51 L CB 2.360 44.240 42.059 -0.299 0.000 1.397 51 L HN -0.297 nan 8.230 nan 0.000 0.414 52 I N 4.741 125.154 120.570 -0.261 0.000 2.378 52 I HA 0.395 4.562 4.170 -0.004 0.000 0.291 52 I C -0.824 175.152 176.117 -0.235 0.000 0.992 52 I CA -0.553 60.626 61.300 -0.201 0.000 1.154 52 I CB 1.731 39.617 38.000 -0.190 0.000 1.315 52 I HN 0.408 nan 8.210 nan 0.000 0.448 53 L N 6.862 127.982 121.223 -0.172 0.000 2.262 53 L HA 0.475 4.813 4.340 -0.004 0.000 0.288 53 L C -0.402 176.396 176.870 -0.121 0.000 1.035 53 L CA -0.310 54.433 54.840 -0.161 0.000 0.820 53 L CB 1.246 43.233 42.059 -0.119 0.000 1.204 53 L HN 0.564 nan 8.230 nan 0.000 0.424 54 M N 3.750 123.263 119.600 -0.145 0.000 2.125 54 M HA 0.285 4.762 4.480 -0.004 0.000 0.321 54 M C -0.579 175.793 176.300 0.120 0.000 0.983 54 M CA -0.476 54.795 55.300 -0.049 0.000 0.934 54 M CB 1.134 33.636 32.600 -0.163 0.000 1.542 54 M HN 0.324 nan 8.290 nan 0.000 0.424 55 D N 3.834 124.294 120.400 0.100 0.000 2.487 55 D HA 0.018 4.656 4.640 -0.004 0.000 0.243 55 D C 0.959 177.365 176.300 0.177 0.000 1.154 55 D CA 0.566 54.637 54.000 0.118 0.000 0.876 55 D CB 0.575 41.413 40.800 0.065 0.000 1.161 55 D HN 0.753 nan 8.370 nan 0.000 0.478 56 I N 3.148 123.821 120.570 0.173 0.000 2.226 56 I HA -0.255 3.912 4.170 -0.004 0.000 0.245 56 I C 2.442 178.597 176.117 0.064 0.000 1.100 56 I CA 1.793 63.150 61.300 0.096 0.000 1.374 56 I CB -0.329 37.682 38.000 0.018 0.000 1.057 56 I HN 0.645 nan 8.210 nan 0.000 0.413 57 E N 0.928 121.166 120.200 0.064 0.000 2.033 57 E HA 0.044 4.392 4.350 -0.004 0.000 0.189 57 E C 1.407 178.038 176.600 0.052 0.000 0.979 57 E CA 0.761 57.195 56.400 0.056 0.000 0.802 57 E CB -0.433 29.306 29.700 0.064 0.000 0.763 57 E HN 0.390 nan 8.360 nan 0.000 0.449 58 L N -2.835 118.419 121.223 0.052 0.000 7.540 58 L HA -0.196 4.141 4.340 -0.004 0.000 0.063 58 L C 1.531 178.423 176.870 0.036 0.000 1.331 58 L CA 0.533 55.399 54.840 0.043 0.000 1.527 58 L CB -1.377 40.709 42.059 0.044 0.000 2.835 58 L HN 0.602 nan 8.230 nan 0.000 1.154 59 G N -2.055 106.762 108.800 0.029 0.000 3.414 59 G HA2 0.508 4.465 3.960 -0.004 0.000 0.196 59 G HA3 0.508 4.465 3.960 -0.004 0.000 0.196 59 G C 0.740 175.654 174.900 0.023 0.000 1.486 59 G CA 0.919 46.035 45.100 0.025 0.000 0.811 59 G HN 0.821 nan 8.290 nan 0.000 0.704 60 E N -0.294 119.917 120.200 0.018 0.000 2.371 60 E HA 0.340 4.688 4.350 -0.004 0.000 0.194 60 E C 1.499 178.108 176.600 0.015 0.000 1.012 60 E CA 0.992 57.401 56.400 0.015 0.000 0.860 60 E CB -0.427 29.280 29.700 0.012 0.000 0.811 60 E HN 0.724 nan 8.360 nan 0.000 0.502 61 G N 0.296 109.106 108.800 0.016 0.000 2.582 61 G HA2 0.443 4.400 3.960 -0.004 0.000 0.232 61 G HA3 0.443 4.400 3.960 -0.004 0.000 0.232 61 G C 0.894 175.806 174.900 0.020 0.000 1.458 61 G CA -0.043 45.066 45.100 0.016 0.000 1.062 61 G HN 0.566 nan 8.290 nan 0.000 0.566 62 M N 0.694 120.306 119.600 0.021 0.000 2.252 62 M HA 0.249 4.726 4.480 -0.004 0.000 0.329 62 M C -0.358 175.963 176.300 0.035 0.000 1.101 62 M CA -0.329 54.987 55.300 0.027 0.000 1.117 62 M CB 0.139 32.756 32.600 0.028 0.000 1.563 62 M HN 0.525 nan 8.290 nan 0.000 0.445 63 D N 2.457 122.881 120.400 0.039 0.000 2.451 63 D HA 0.391 5.028 4.640 -0.004 0.000 0.259 63 D C 1.117 177.462 176.300 0.075 0.000 1.201 63 D CA -0.206 53.823 54.000 0.048 0.000 1.028 63 D CB 0.409 41.230 40.800 0.036 0.000 1.095 63 D HN 0.725 nan 8.370 nan 0.000 0.539 64 G N -1.026 107.836 108.800 0.103 0.000 2.448 64 G HA2 -0.124 3.834 3.960 -0.004 0.000 0.218 64 G HA3 -0.124 3.834 3.960 -0.004 0.000 0.218 64 G C 1.427 176.495 174.900 0.279 0.000 1.135 64 G CA 0.641 45.861 45.100 0.200 0.000 0.784 64 G HN 0.324 nan 8.290 nan 0.000 0.543 65 V N 0.365 120.367 119.914 0.146 0.000 2.379 65 V HA -0.198 3.919 4.120 -0.004 0.000 0.245 65 V C 2.852 179.024 176.094 0.130 0.000 1.044 65 V CA 1.954 64.334 62.300 0.134 0.000 1.036 65 V CB -0.542 31.276 31.823 -0.008 0.000 0.664 65 V HN 0.392 nan 8.190 nan 0.000 0.453 66 Q N -0.149 119.702 119.800 0.085 0.000 2.061 66 Q HA -0.201 4.136 4.340 -0.004 0.000 0.204 66 Q C 2.362 178.405 176.000 0.071 0.000 0.984 66 Q CA 2.246 58.088 55.803 0.066 0.000 0.846 66 Q CB -0.466 28.300 28.738 0.047 0.000 0.902 66 Q HN 0.641 nan 8.270 nan 0.000 0.421 67 T N 1.018 115.619 114.554 0.079 0.000 2.684 67 T HA -0.189 4.159 4.350 -0.004 0.000 0.267 67 T C 1.947 176.682 174.700 0.059 0.000 1.036 67 T CA 1.312 63.449 62.100 0.061 0.000 1.148 67 T CB -0.396 68.506 68.868 0.057 0.000 0.863 67 T HN 0.416 nan 8.240 nan 0.000 0.436 68 A N 1.335 124.214 122.820 0.098 0.000 1.908 68 A HA -0.049 4.268 4.320 -0.004 0.000 0.218 68 A C 2.258 179.883 177.584 0.069 0.000 1.181 68 A CA 1.421 53.500 52.037 0.071 0.000 0.627 68 A CB -0.851 18.247 19.000 0.163 0.000 0.818 68 A HN 0.397 nan 8.150 nan 0.000 0.445 69 L N -0.398 120.879 121.223 0.090 0.000 2.093 69 L HA -0.013 4.324 4.340 -0.004 0.000 0.208 69 L C 2.640 179.540 176.870 0.050 0.000 1.085 69 L CA 2.044 56.926 54.840 0.071 0.000 0.755 69 L CB -0.859 41.242 42.059 0.070 0.000 0.904 69 L HN 0.350 nan 8.230 nan 0.000 0.435 70 A N -0.236 122.610 122.820 0.044 0.000 1.877 70 A HA -0.172 4.146 4.320 -0.004 0.000 0.216 70 A C 2.274 179.875 177.584 0.029 0.000 1.186 70 A CA 2.061 54.118 52.037 0.034 0.000 0.620 70 A CB -0.847 18.170 19.000 0.029 0.000 0.822 70 A HN 0.470 nan 8.150 nan 0.000 0.443 71 I N 0.342 120.925 120.570 0.022 0.000 2.286 71 I HA -0.317 3.851 4.170 -0.004 0.000 0.248 71 I C 2.780 178.912 176.117 0.026 0.000 1.115 71 I CA 1.739 63.046 61.300 0.012 0.000 1.392 71 I CB -0.342 37.650 38.000 -0.013 0.000 1.065 71 I HN 0.661 nan 8.210 nan 0.000 0.418 72 Q N 0.423 120.240 119.800 0.028 0.000 2.436 72 Q HA -0.193 4.145 4.340 -0.004 0.000 0.209 72 Q C 1.761 177.790 176.000 0.048 0.000 0.965 72 Q CA 0.835 56.660 55.803 0.037 0.000 0.910 72 Q CB -0.057 28.706 28.738 0.042 0.000 0.980 72 Q HN 0.452 nan 8.270 nan 0.000 0.491 73 Q N 0.560 120.387 119.800 0.046 0.000 2.245 73 Q HA 0.059 4.397 4.340 -0.004 0.000 0.201 73 Q C 1.930 177.965 176.000 0.059 0.000 0.955 73 Q CA 0.906 56.738 55.803 0.047 0.000 0.870 73 Q CB 0.073 28.835 28.738 0.041 0.000 0.945 73 Q HN 0.558 nan 8.270 nan 0.000 0.461 74 I N -0.921 119.692 120.570 0.072 0.000 2.400 74 I HA -0.022 4.146 4.170 -0.004 0.000 0.248 74 I C 0.898 177.109 176.117 0.156 0.000 1.109 74 I CA 0.370 61.739 61.300 0.115 0.000 1.425 74 I CB 0.359 38.425 38.000 0.109 0.000 1.094 74 I HN -0.108 nan 8.210 nan 0.000 0.425 75 S N -0.275 115.505 115.700 0.133 0.000 2.542 75 S HA 0.411 4.879 4.470 -0.004 0.000 0.276 75 S C -0.669 173.975 174.600 0.074 0.000 1.148 75 S CA -0.479 57.792 58.200 0.119 0.000 0.886 75 S CB 1.237 64.564 63.200 0.212 0.000 1.109 75 S HN 0.197 nan 8.310 nan 0.000 0.458 76 E N 3.529 123.774 120.200 0.076 0.000 1.985 76 E HA 0.502 4.849 4.350 -0.004 0.000 0.268 76 E C -0.632 175.975 176.600 0.012 0.000 1.219 76 E CA 0.123 56.574 56.400 0.085 0.000 0.942 76 E CB -0.332 29.460 29.700 0.152 0.000 1.045 76 E HN 0.548 nan 8.360 nan 0.000 0.413 77 L N 3.231 124.365 121.223 -0.148 0.000 2.346 77 L HA 0.565 4.903 4.340 -0.004 0.000 0.274 77 L C -2.283 174.271 176.870 -0.525 0.000 1.007 77 L CA -2.553 52.020 54.840 -0.445 0.000 0.818 77 L CB 2.612 44.502 42.059 -0.283 0.000 1.284 77 L HN 0.348 nan 8.230 nan 0.000 0.424 78 P HA 0.136 nan 4.420 nan 0.000 0.271 78 P C -0.897 176.076 177.300 -0.544 0.000 1.220 78 P CA -0.157 62.395 63.100 -0.913 0.000 0.768 78 P CB 1.142 31.982 31.700 -1.433 0.000 0.848 79 V N 4.556 124.255 119.914 -0.359 0.000 2.495 79 V HA 0.303 4.420 4.120 -0.004 0.000 0.298 79 V C 0.214 176.042 176.094 -0.443 0.000 1.031 79 V CA -0.722 61.318 62.300 -0.434 0.000 0.871 79 V CB 2.195 33.700 31.823 -0.529 0.000 0.988 79 V HN 0.252 nan 8.190 nan 0.000 0.432 80 V N 5.238 124.880 119.914 -0.453 0.000 2.417 80 V HA 0.492 4.610 4.120 -0.004 0.000 0.291 80 V C -0.511 175.314 176.094 -0.448 0.000 1.024 80 V CA -0.519 61.559 62.300 -0.370 0.000 0.861 80 V CB 1.512 33.212 31.823 -0.206 0.000 0.985 80 V HN 0.644 nan 8.190 nan 0.000 0.436 81 F N 4.730 124.494 119.950 -0.311 0.000 2.396 81 F HA 0.509 5.034 4.527 -0.004 0.000 0.343 81 F C 0.355 176.110 175.800 -0.075 0.000 1.104 81 F CA -0.444 57.432 58.000 -0.206 0.000 1.161 81 F CB 0.920 39.752 39.000 -0.280 0.000 1.146 81 F HN 0.208 nan 8.300 nan 0.000 0.522 82 L N 2.795 124.126 121.223 0.179 0.000 2.289 82 L HA 0.539 4.876 4.340 -0.004 0.000 0.285 82 L C 0.186 177.142 176.870 0.143 0.000 1.049 82 L CA -0.584 54.328 54.840 0.120 0.000 0.804 82 L CB 1.322 43.418 42.059 0.061 0.000 1.195 82 L HN 0.694 nan 8.230 nan 0.000 0.428 83 T N -0.980 113.640 114.554 0.111 0.000 2.887 83 T HA 0.649 4.996 4.350 -0.004 0.000 0.288 83 T C 0.343 175.036 174.700 -0.011 0.000 1.021 83 T CA -0.278 61.867 62.100 0.076 0.000 1.000 83 T CB 2.154 71.092 68.868 0.117 0.000 1.034 83 T HN 0.581 nan 8.240 nan 0.000 0.467 84 A N 1.003 123.748 122.820 -0.125 0.000 2.252 84 A HA 0.324 4.641 4.320 -0.004 0.000 0.213 84 A C 0.640 178.003 177.584 -0.370 0.000 1.188 84 A CA 0.102 51.970 52.037 -0.282 0.000 0.863 84 A CB -0.194 18.541 19.000 -0.442 0.000 0.893 84 A HN 0.881 nan 8.150 nan 0.000 0.495 85 H N -1.872 117.214 119.070 0.028 0.000 2.622 85 H HA 0.260 4.814 4.556 -0.004 0.000 0.363 85 H C 0.783 176.117 175.328 0.010 0.000 1.151 85 H CA 0.159 56.215 56.048 0.014 0.000 1.184 85 H CB 1.562 31.327 29.762 0.005 0.000 1.643 85 H HN 0.082 nan 8.280 nan 0.000 0.531 86 T N 0.909 115.544 114.554 0.136 0.000 2.788 86 T HA -0.134 4.213 4.350 -0.004 0.000 0.268 86 T C 0.416 175.142 174.700 0.043 0.000 1.044 86 T CA 1.269 63.409 62.100 0.067 0.000 1.139 86 T CB 0.104 69.000 68.868 0.046 0.000 0.867 86 T HN 0.697 nan 8.240 nan 0.000 0.454 87 E N 2.162 122.389 120.200 0.046 0.000 2.489 87 E HA 0.384 4.732 4.350 -0.004 0.000 0.232 87 E C -2.788 173.821 176.600 0.015 0.000 0.990 87 E CA -2.102 54.300 56.400 0.004 0.000 0.768 87 E CB 0.996 30.683 29.700 -0.022 0.000 1.270 87 E HN 0.276 nan 8.360 nan 0.000 0.423 88 P HA 0.047 nan 4.420 nan 0.000 0.269 88 P C -0.317 176.980 177.300 -0.005 0.000 1.209 88 P CA -0.333 62.803 63.100 0.059 0.000 0.776 88 P CB 0.979 32.703 31.700 0.041 0.000 0.876 89 A N 3.120 125.943 122.820 0.004 0.000 2.473 89 A HA 0.314 4.632 4.320 -0.004 0.000 0.282 89 A C 0.152 177.716 177.584 -0.033 0.000 1.163 89 A CA -0.249 51.774 52.037 -0.023 0.000 0.827 89 A CB -0.616 18.373 19.000 -0.018 0.000 1.098 89 A HN 0.369 nan 8.150 nan 0.000 0.515 90 V N 5.486 125.366 119.914 -0.055 0.000 2.357 90 V HA 0.330 4.448 4.120 -0.004 0.000 0.284 90 V C 0.522 176.583 176.094 -0.056 0.000 1.018 90 V CA -0.587 61.667 62.300 -0.077 0.000 0.841 90 V CB 1.137 32.898 31.823 -0.103 0.000 0.991 90 V HN 0.844 nan 8.190 nan 0.000 0.437 91 V N 2.016 121.901 119.914 -0.048 0.000 2.963 91 V HA 0.267 4.385 4.120 -0.004 0.000 0.306 91 V C 1.336 177.416 176.094 -0.024 0.000 1.077 91 V CA 0.038 62.321 62.300 -0.029 0.000 1.124 91 V CB 0.629 32.441 31.823 -0.018 0.000 0.987 91 V HN 0.925 nan 8.190 nan 0.000 0.487 92 E N 1.105 121.296 120.200 -0.014 0.000 2.209 92 E HA -0.245 4.103 4.350 -0.004 0.000 0.196 92 E C 1.979 178.581 176.600 0.002 0.000 0.993 92 E CA 1.594 57.990 56.400 -0.008 0.000 0.819 92 E CB 0.034 29.731 29.700 -0.005 0.000 0.745 92 E HN 0.836 nan 8.360 nan 0.000 0.477 93 K N 0.642 121.046 120.400 0.006 0.000 2.360 93 K HA -0.172 4.146 4.320 -0.004 0.000 0.201 93 K C 1.971 178.589 176.600 0.030 0.000 1.046 93 K CA 0.463 56.761 56.287 0.019 0.000 0.945 93 K CB -0.104 32.409 32.500 0.021 0.000 0.750 93 K HN 0.071 nan 8.250 nan 0.000 0.464 94 I N 2.422 123.003 120.570 0.018 0.000 2.399 94 I HA -0.315 3.853 4.170 -0.004 0.000 0.254 94 I C 2.042 178.197 176.117 0.063 0.000 1.146 94 I CA 1.464 62.786 61.300 0.037 0.000 1.412 94 I CB -0.234 37.767 38.000 0.003 0.000 1.076 94 I HN 0.209 nan 8.210 nan 0.000 0.432 95 R N -0.541 119.984 120.500 0.041 0.000 2.159 95 R HA -0.097 4.240 4.340 -0.004 0.000 0.237 95 R C 1.633 177.962 176.300 0.048 0.000 1.131 95 R CA 1.825 57.949 56.100 0.040 0.000 0.982 95 R CB -0.973 29.341 30.300 0.024 0.000 0.868 95 R HN 0.317 nan 8.270 nan 0.000 0.453 96 S N 0.109 115.841 115.700 0.054 0.000 2.556 96 S HA 0.195 4.662 4.470 -0.004 0.000 0.216 96 S C 0.107 174.751 174.600 0.074 0.000 0.970 96 S CA -0.319 57.914 58.200 0.055 0.000 0.912 96 S CB 0.809 64.037 63.200 0.048 0.000 0.790 96 S HN 0.051 nan 8.310 nan 0.000 0.504 97 V N 2.855 122.829 119.914 0.101 0.000 2.427 97 V HA 0.290 4.407 4.120 -0.004 0.000 0.286 97 V C 0.089 176.263 176.094 0.134 0.000 1.034 97 V CA -0.552 61.829 62.300 0.136 0.000 0.893 97 V CB 1.516 33.470 31.823 0.218 0.000 0.982 97 V HN 0.154 nan 8.190 nan 0.000 0.452 98 T N 4.919 119.540 114.554 0.111 0.000 2.723 98 T HA 0.551 4.898 4.350 -0.004 0.000 0.297 98 T C 0.201 174.972 174.700 0.119 0.000 0.925 98 T CA -0.104 62.051 62.100 0.093 0.000 1.030 98 T CB 0.745 69.670 68.868 0.095 0.000 0.905 98 T HN 0.874 nan 8.240 nan 0.000 0.502 99 A N 2.860 125.745 122.820 0.109 0.000 2.305 99 A HA 0.626 4.944 4.320 -0.004 0.000 0.322 99 A C -0.197 177.405 177.584 0.030 0.000 1.187 99 A CA -0.664 51.428 52.037 0.091 0.000 0.825 99 A CB 0.563 19.664 19.000 0.168 0.000 1.164 99 A HN 0.860 nan 8.150 nan 0.000 0.498 100 Y N 1.279 121.508 120.300 -0.118 0.000 2.478 100 Y HA 0.416 4.963 4.550 -0.006 0.000 0.261 100 Y C 1.415 177.283 175.900 -0.053 0.000 1.127 100 Y CA 0.529 58.588 58.100 -0.069 0.000 1.288 100 Y CB 0.638 39.041 38.460 -0.095 0.000 1.084 100 Y HN 0.969 nan 8.280 nan 0.000 0.530 101 G N -1.612 107.195 108.800 0.012 0.000 2.338 101 G HA2 0.388 4.345 3.960 -0.004 0.000 0.295 101 G HA3 0.388 4.345 3.960 -0.004 0.000 0.295 101 G C -2.302 172.513 174.900 -0.141 0.000 1.461 101 G CA -0.912 44.212 45.100 0.039 0.000 0.817 101 G HN -0.124 nan 8.290 nan 0.000 0.556 102 Y N -1.110 119.259 120.300 0.115 0.000 2.421 102 Y HA 0.680 5.228 4.550 -0.004 0.000 0.339 102 Y C -0.168 175.776 175.900 0.075 0.000 0.996 102 Y CA -0.909 57.269 58.100 0.130 0.000 1.046 102 Y CB 2.738 41.266 38.460 0.114 0.000 1.226 102 Y HN 0.570 nan 8.280 nan 0.000 0.445 103 V N 5.027 125.052 119.914 0.185 0.000 2.760 103 V HA 0.479 4.597 4.120 -0.004 0.000 0.309 103 V C -0.834 175.317 176.094 0.095 0.000 1.077 103 V CA -0.956 61.409 62.300 0.109 0.000 0.910 103 V CB 1.847 33.700 31.823 0.049 0.000 1.008 103 V HN 0.738 nan 8.190 nan 0.000 0.424 104 M N 4.685 124.327 119.600 0.071 0.000 2.239 104 M HA 0.239 4.717 4.480 -0.004 0.000 0.348 104 M C 1.172 177.491 176.300 0.032 0.000 1.239 104 M CA 0.409 55.739 55.300 0.049 0.000 1.114 104 M CB 0.652 33.276 32.600 0.040 0.000 1.641 104 M HN 0.680 nan 8.290 nan 0.000 0.453 105 K N 0.966 121.379 120.400 0.022 0.000 2.280 105 K HA -0.099 4.219 4.320 -0.004 0.000 0.202 105 K C 1.515 178.127 176.600 0.021 0.000 1.047 105 K CA 1.501 57.797 56.287 0.016 0.000 0.942 105 K CB 0.030 32.537 32.500 0.011 0.000 0.739 105 K HN 0.754 nan 8.250 nan 0.000 0.457 106 S N -0.136 115.577 115.700 0.021 0.000 2.631 106 S HA 0.209 4.677 4.470 -0.004 0.000 0.217 106 S C 0.640 175.256 174.600 0.026 0.000 0.958 106 S CA -0.440 57.777 58.200 0.027 0.000 0.920 106 S CB 0.089 63.304 63.200 0.025 0.000 0.776 106 S HN 0.194 nan 8.310 nan 0.000 0.517 107 A N 2.646 125.480 122.820 0.023 0.000 2.406 107 A HA 0.513 4.831 4.320 -0.004 0.000 0.243 107 A C 0.952 178.547 177.584 0.019 0.000 1.082 107 A CA -0.040 52.010 52.037 0.021 0.000 0.786 107 A CB -0.287 18.725 19.000 0.020 0.000 1.029 107 A HN 0.634 nan 8.150 nan 0.000 0.495 108 T N -0.535 114.030 114.554 0.020 0.000 2.855 108 T HA 0.112 4.459 4.350 -0.004 0.000 0.314 108 T C 0.842 175.551 174.700 0.015 0.000 1.077 108 T CA 0.567 62.680 62.100 0.022 0.000 1.095 108 T CB 0.348 69.230 68.868 0.024 0.000 0.987 108 T HN 0.682 nan 8.240 nan 0.000 0.546 109 E N 0.956 121.174 120.200 0.030 0.000 2.130 109 E HA -0.254 4.093 4.350 -0.004 0.000 0.196 109 E C 2.301 178.885 176.600 -0.026 0.000 0.998 109 E CA 1.721 58.138 56.400 0.028 0.000 0.806 109 E CB -0.102 29.665 29.700 0.111 0.000 0.738 109 E HN 0.698 nan 8.360 nan 0.000 0.459 110 Q N -0.052 119.746 119.800 -0.002 0.000 2.079 110 Q HA -0.103 4.234 4.340 -0.004 0.000 0.200 110 Q C 2.250 178.227 176.000 -0.038 0.000 0.974 110 Q CA 0.976 56.768 55.803 -0.020 0.000 0.840 110 Q CB -0.117 28.628 28.738 0.012 0.000 0.898 110 Q HN 0.100 nan 8.270 nan 0.000 0.430 111 V N 0.412 120.315 119.914 -0.020 0.000 2.358 111 V HA -0.212 3.905 4.120 -0.004 0.000 0.246 111 V C 2.024 178.096 176.094 -0.037 0.000 1.047 111 V CA 1.448 63.738 62.300 -0.016 0.000 1.035 111 V CB -0.497 31.328 31.823 0.003 0.000 0.658 111 V HN 0.322 nan 8.190 nan 0.000 0.452 112 L N -0.231 120.961 121.223 -0.051 0.000 2.027 112 L HA -0.111 4.227 4.340 -0.004 0.000 0.206 112 L C 2.206 178.999 176.870 -0.130 0.000 1.074 112 L CA 2.030 56.826 54.840 -0.075 0.000 0.745 112 L CB -0.530 41.489 42.059 -0.067 0.000 0.898 112 L HN 0.143 nan 8.230 nan 0.000 0.433 113 I N -0.640 119.814 120.570 -0.193 0.000 2.394 113 I HA -0.212 3.956 4.170 -0.004 0.000 0.251 113 I C 2.287 178.300 176.117 -0.173 0.000 1.136 113 I CA 1.399 62.531 61.300 -0.282 0.000 1.425 113 I CB -1.642 36.001 38.000 -0.594 0.000 1.079 113 I HN 0.320 nan 8.210 nan 0.000 0.425 114 T N 1.647 116.132 114.554 -0.116 0.000 2.746 114 T HA -0.085 4.262 4.350 -0.004 0.000 0.267 114 T C 2.025 176.700 174.700 -0.042 0.000 1.039 114 T CA 1.002 63.067 62.100 -0.059 0.000 1.142 114 T CB -0.006 68.843 68.868 -0.031 0.000 0.866 114 T HN 0.061 nan 8.240 nan 0.000 0.444 115 I N 1.116 121.658 120.570 -0.046 0.000 2.226 115 I HA -0.087 4.081 4.170 -0.004 0.000 0.245 115 I C 2.568 178.650 176.117 -0.058 0.000 1.100 115 I CA 0.847 62.129 61.300 -0.030 0.000 1.374 115 I CB -1.524 36.463 38.000 -0.021 0.000 1.057 115 I HN 0.114 nan 8.210 nan 0.000 0.413 116 V N 0.994 120.841 119.914 -0.113 0.000 2.255 116 V HA -0.247 3.871 4.120 -0.004 0.000 0.247 116 V C 2.604 178.633 176.094 -0.108 0.000 1.051 116 V CA 1.731 63.928 62.300 -0.171 0.000 1.018 116 V CB -0.595 31.053 31.823 -0.291 0.000 0.641 116 V HN 0.386 nan 8.190 nan 0.000 0.445 117 E N -0.494 119.672 120.200 -0.056 0.000 2.072 117 E HA -0.180 4.168 4.350 -0.004 0.000 0.191 117 E C 2.212 178.825 176.600 0.023 0.000 0.985 117 E CA 1.400 57.811 56.400 0.018 0.000 0.801 117 E CB -0.282 29.437 29.700 0.031 0.000 0.750 117 E HN 0.562 nan 8.360 nan 0.000 0.452 118 M N 0.271 119.881 119.600 0.017 0.000 2.132 118 M HA -0.097 4.381 4.480 -0.004 0.000 0.263 118 M C 2.479 178.825 176.300 0.077 0.000 1.065 118 M CA 1.359 56.686 55.300 0.045 0.000 1.122 118 M CB -0.368 32.258 32.600 0.043 0.000 1.365 118 M HN 0.041 nan 8.290 nan 0.000 0.411 119 A N 0.725 123.579 122.820 0.058 0.000 1.908 119 A HA -0.152 4.165 4.320 -0.004 0.000 0.218 119 A C 2.113 179.686 177.584 -0.018 0.000 1.181 119 A CA 1.453 53.527 52.037 0.062 0.000 0.627 119 A CB -0.982 17.972 19.000 -0.078 0.000 0.818 119 A HN 0.446 nan 8.150 nan 0.000 0.445 120 L N -0.782 120.428 121.223 -0.021 0.000 2.012 120 L HA -0.231 4.106 4.340 -0.004 0.000 0.210 120 L C 2.935 179.859 176.870 0.091 0.000 1.073 120 L CA 1.677 56.533 54.840 0.027 0.000 0.748 120 L CB -0.489 41.594 42.059 0.040 0.000 0.891 120 L HN 0.406 nan 8.230 nan 0.000 0.431 121 R N -0.019 120.527 120.500 0.077 0.000 2.073 121 R HA -0.082 4.255 4.340 -0.004 0.000 0.229 121 R C 2.254 178.611 176.300 0.096 0.000 1.120 121 R CA 1.024 57.165 56.100 0.068 0.000 0.967 121 R CB -0.617 29.712 30.300 0.048 0.000 0.862 121 R HN 0.339 nan 8.270 nan 0.000 0.436 122 L N 0.233 121.550 121.223 0.156 0.000 2.127 122 L HA -0.211 4.127 4.340 -0.004 0.000 0.211 122 L C 2.571 179.638 176.870 0.330 0.000 1.089 122 L CA 1.179 56.156 54.840 0.229 0.000 0.757 122 L CB -0.542 41.703 42.059 0.309 0.000 0.899 122 L HN 0.142 nan 8.230 nan 0.000 0.434 123 Y N 1.237 121.628 120.300 0.152 0.000 2.133 123 Y HA -0.240 4.312 4.550 0.002 0.000 0.287 123 Y C 2.391 178.328 175.900 0.062 0.000 1.134 123 Y CA 1.602 59.748 58.100 0.076 0.000 1.133 123 Y CB -0.382 37.974 38.460 -0.173 0.000 0.987 123 Y HN 0.175 nan 8.280 nan 0.000 0.502 124 E N 0.271 120.381 120.200 -0.149 0.000 2.097 124 E HA -0.259 4.089 4.350 -0.004 0.000 0.196 124 E C 2.380 178.921 176.600 -0.099 0.000 1.000 124 E CA 1.443 57.720 56.400 -0.205 0.000 0.804 124 E CB -0.435 29.210 29.700 -0.092 0.000 0.740 124 E HN 0.562 nan 8.360 nan 0.000 0.454 125 A N 1.633 124.435 122.820 -0.029 0.000 1.908 125 A HA -0.234 4.084 4.320 -0.004 0.000 0.218 125 A C 1.874 179.481 177.584 0.039 0.000 1.181 125 A CA 1.732 53.760 52.037 -0.015 0.000 0.627 125 A CB -0.422 18.582 19.000 0.006 0.000 0.818 125 A HN 0.158 nan 8.150 nan 0.000 0.445 126 N N -0.093 118.643 118.700 0.061 0.000 2.207 126 N HA -0.049 4.689 4.740 -0.004 0.000 0.182 126 N C 1.847 177.378 175.510 0.036 0.000 1.020 126 N CA 1.610 54.706 53.050 0.077 0.000 0.858 126 N CB -0.662 37.905 38.487 0.134 0.000 0.991 126 N HN 0.382 nan 8.380 nan 0.000 0.427 127 V N 1.620 121.488 119.914 -0.077 0.000 2.626 127 V HA -0.181 3.936 4.120 -0.004 0.000 0.252 127 V C 1.473 177.513 176.094 -0.091 0.000 1.067 127 V CA 1.439 63.635 62.300 -0.173 0.000 1.081 127 V CB -1.058 30.420 31.823 -0.576 0.000 0.686 127 V HN 0.211 nan 8.190 nan 0.000 0.468 128 H N 0.000 118.985 119.070 -0.142 0.000 2.539 128 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 128 H CA 0.000 55.994 56.048 -0.090 0.000 1.023 128 H CB 0.000 29.722 29.762 -0.066 0.000 1.292 128 H HN 0.000 nan 8.280 nan 0.000 0.496