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 1ohz_1_A DATA FIRST_RESID 5 DATA SEQUENCE GVVVEIGKVT GSVGTTVEIP VYFRGVPSKG IANCDFVFRY DPNVLEIIGI DATA SEQUENCE DPGDIIVDPN PTKSFDTAIY PDRKIIVFLF AEDSGTGAYA ITKDGVFAKI DATA SEQUENCE RATVKSSAPG YITFDEVGGF ADNDLVEQKV SFIDGGVNVG 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.776 174.900 -0.207 0.000 0.946 5 G CA 0.000 45.006 45.100 -0.157 0.000 0.502 6 V N 0.994 120.720 119.914 -0.312 0.000 2.439 6 V HA 0.597 4.718 4.120 0.000 0.000 0.282 6 V C -0.052 175.726 176.094 -0.527 0.000 1.039 6 V CA -0.555 61.498 62.300 -0.411 0.000 0.913 6 V CB 1.249 32.751 31.823 -0.536 0.000 0.983 6 V HN 0.534 nan 8.190 nan 0.000 0.460 7 V N 5.378 125.030 119.914 -0.437 0.000 2.384 7 V HA 0.386 4.506 4.120 0.000 0.000 0.287 7 V C -0.123 175.693 176.094 -0.463 0.000 1.020 7 V CA -0.601 61.434 62.300 -0.442 0.000 0.850 7 V CB 1.778 33.444 31.823 -0.261 0.000 0.987 7 V HN 0.620 nan 8.190 nan 0.000 0.436 8 V N 4.721 124.224 119.914 -0.685 0.000 2.364 8 V HA 0.372 4.492 4.120 0.000 0.000 0.272 8 V C 0.112 176.084 176.094 -0.204 0.000 1.036 8 V CA -0.475 61.525 62.300 -0.499 0.000 0.880 8 V CB 1.221 32.463 31.823 -0.969 0.000 0.991 8 V HN 0.911 nan 8.190 nan 0.000 0.460 9 E N 4.677 124.902 120.200 0.043 0.000 2.092 9 E HA 0.461 4.811 4.350 0.000 0.000 0.271 9 E C -0.780 175.924 176.600 0.175 0.000 0.919 9 E CA -0.457 56.010 56.400 0.113 0.000 0.760 9 E CB 1.740 31.548 29.700 0.180 0.000 1.106 9 E HN 0.599 nan 8.360 nan 0.000 0.408 10 I N 3.078 123.689 120.570 0.068 0.000 2.436 10 I HA 0.120 4.290 4.170 0.000 0.000 0.289 10 I C 1.160 177.339 176.117 0.103 0.000 1.083 10 I CA -0.048 61.273 61.300 0.036 0.000 1.372 10 I CB 0.695 38.611 38.000 -0.141 0.000 1.408 10 I HN 0.507 nan 8.210 nan 0.000 0.516 11 G N 5.802 114.681 108.800 0.131 0.000 2.614 11 G HA2 0.182 4.142 3.960 0.000 0.000 0.239 11 G HA3 0.182 4.142 3.960 0.000 0.000 0.239 11 G C -0.324 174.646 174.900 0.116 0.000 1.240 11 G CA -0.500 44.711 45.100 0.185 0.000 0.842 11 G HN 0.599 nan 8.290 nan 0.000 0.584 12 K N 0.082 120.551 120.400 0.115 0.000 2.394 12 K HA 0.480 4.800 4.320 0.000 0.000 0.260 12 K C -0.303 176.335 176.600 0.063 0.000 0.967 12 K CA -0.615 55.716 56.287 0.074 0.000 0.855 12 K CB 2.005 34.542 32.500 0.063 0.000 1.101 12 K HN 0.454 nan 8.250 nan 0.000 0.433 13 V N -0.848 119.093 119.914 0.045 0.000 3.074 13 V HA 0.704 4.824 4.120 0.000 0.000 0.314 13 V C -0.315 175.790 176.094 0.018 0.000 1.117 13 V CA -0.822 61.499 62.300 0.035 0.000 1.014 13 V CB 1.805 33.649 31.823 0.035 0.000 1.057 13 V HN 0.780 nan 8.190 nan 0.000 0.438 14 T N -1.023 113.540 114.554 0.014 0.000 2.887 14 T HA 0.949 5.299 4.350 0.000 0.000 0.288 14 T C -0.064 174.639 174.700 0.006 0.000 1.021 14 T CA -0.161 61.942 62.100 0.005 0.000 1.000 14 T CB 1.457 70.328 68.868 0.005 0.000 1.034 14 T HN 1.919 nan 8.240 nan 0.000 0.467 15 G N 0.448 109.249 108.800 0.001 0.000 2.632 15 G HA2 0.536 4.497 3.960 0.000 0.000 0.292 15 G HA3 0.536 4.497 3.960 0.000 0.000 0.292 15 G C -1.022 173.879 174.900 0.001 0.000 1.465 15 G CA -0.886 44.216 45.100 0.003 0.000 0.824 15 G HN 0.785 nan 8.290 nan 0.000 0.509 16 S N -0.830 114.871 115.700 0.002 0.000 2.603 16 S HA 0.445 4.915 4.470 0.000 0.000 0.268 16 S C 0.760 175.362 174.600 0.003 0.000 1.317 16 S CA -0.524 57.677 58.200 0.002 0.000 1.012 16 S CB 1.509 64.710 63.200 0.002 0.000 0.926 16 S HN 0.648 nan 8.310 nan 0.000 0.539 17 V N 2.226 122.142 119.914 0.003 0.000 2.599 17 V HA 0.404 4.524 4.120 0.000 0.000 0.300 17 V C 1.475 177.573 176.094 0.006 0.000 1.034 17 V CA 1.221 63.524 62.300 0.005 0.000 1.115 17 V CB -0.148 31.678 31.823 0.005 0.000 0.934 17 V HN 1.265 nan 8.190 nan 0.000 0.485 18 G N 3.570 112.375 108.800 0.008 0.000 2.194 18 G HA2 -0.220 3.740 3.960 0.000 0.000 0.236 18 G HA3 -0.220 3.740 3.960 0.000 0.000 0.236 18 G C 0.332 175.236 174.900 0.006 0.000 0.987 18 G CA 0.169 45.273 45.100 0.007 0.000 0.635 18 G HN 1.181 nan 8.290 nan 0.000 0.520 19 T N -0.783 113.775 114.554 0.006 0.000 2.928 19 T HA 0.640 4.991 4.350 0.000 0.000 0.284 19 T C 0.021 174.724 174.700 0.005 0.000 1.008 19 T CA 0.367 62.469 62.100 0.004 0.000 1.057 19 T CB 2.086 70.957 68.868 0.004 0.000 1.018 19 T HN 0.325 nan 8.240 nan 0.000 0.493 20 T N 2.562 117.118 114.554 0.003 0.000 2.767 20 T HA 0.572 4.922 4.350 0.000 0.000 0.288 20 T C 0.356 175.057 174.700 0.001 0.000 0.963 20 T CA -0.679 61.422 62.100 0.001 0.000 1.019 20 T CB 0.730 69.597 68.868 -0.002 0.000 0.923 20 T HN 0.867 nan 8.240 nan 0.000 0.468 21 V N 0.954 120.869 119.914 0.003 0.000 3.019 21 V HA 0.710 4.830 4.120 0.000 0.000 0.317 21 V C -0.495 175.601 176.094 0.004 0.000 1.094 21 V CA -1.200 61.103 62.300 0.005 0.000 1.000 21 V CB 1.994 33.822 31.823 0.009 0.000 1.060 21 V HN 0.790 nan 8.190 nan 0.000 0.443 22 E N 1.352 121.555 120.200 0.005 0.000 2.145 22 E HA 0.620 4.970 4.350 0.000 0.000 0.270 22 E C -1.476 175.129 176.600 0.009 0.000 0.906 22 E CA -0.561 55.840 56.400 0.002 0.000 0.761 22 E CB 1.999 31.694 29.700 -0.008 0.000 1.116 22 E HN 0.678 nan 8.360 nan 0.000 0.408 23 I N 6.056 126.636 120.570 0.017 0.000 2.330 23 I HA 0.249 4.419 4.170 0.000 0.000 0.286 23 I C -2.207 173.910 176.117 0.001 0.000 1.025 23 I CA -2.155 59.161 61.300 0.028 0.000 1.197 23 I CB 0.906 38.942 38.000 0.060 0.000 1.358 23 I HN 0.242 nan 8.210 nan 0.000 0.467 24 P HA 0.159 nan 4.420 nan 0.000 0.275 24 P C -0.638 176.482 177.300 -0.299 0.000 1.228 24 P CA -0.214 62.717 63.100 -0.281 0.000 0.786 24 P CB 1.446 32.822 31.700 -0.540 0.000 0.927 25 V N 4.409 124.187 119.914 -0.227 0.000 2.357 25 V HA 0.264 4.384 4.120 0.000 0.000 0.284 25 V C -0.305 175.734 176.094 -0.092 0.000 1.018 25 V CA -0.490 61.796 62.300 -0.023 0.000 0.841 25 V CB 0.057 32.032 31.823 0.254 0.000 0.991 25 V HN 0.397 nan 8.190 nan 0.000 0.437 26 Y N 4.137 124.542 120.300 0.175 0.000 2.334 26 Y HA 0.574 5.124 4.550 0.000 0.000 0.328 26 Y C -0.132 175.970 175.900 0.336 0.000 1.130 26 Y CA -0.641 57.561 58.100 0.169 0.000 1.163 26 Y CB 1.329 39.844 38.460 0.093 0.000 1.207 26 Y HN 0.456 nan 8.280 nan 0.000 0.471 27 F N 3.944 123.996 119.950 0.170 0.000 2.388 27 F HA 0.473 5.000 4.527 0.000 0.000 0.358 27 F C 0.037 175.855 175.800 0.031 0.000 1.122 27 F CA -1.412 56.616 58.000 0.047 0.000 1.056 27 F CB 0.767 39.794 39.000 0.045 0.000 1.155 27 F HN 0.335 nan 8.300 nan 0.000 0.461 28 R N 1.053 121.596 120.500 0.071 0.000 2.637 28 R HA 0.559 4.899 4.340 0.000 0.000 0.291 28 R C 0.491 176.746 176.300 -0.075 0.000 0.963 28 R CA -0.478 55.620 56.100 -0.003 0.000 0.901 28 R CB 1.594 31.867 30.300 -0.045 0.000 1.160 28 R HN 0.764 nan 8.270 nan 0.000 0.457 29 G N 1.073 109.845 108.800 -0.047 0.000 2.256 29 G HA2 -0.241 3.719 3.960 0.000 0.000 0.272 29 G HA3 -0.241 3.719 3.960 0.000 0.000 0.272 29 G C -0.026 174.842 174.900 -0.053 0.000 1.076 29 G CA -0.003 45.059 45.100 -0.063 0.000 0.882 29 G HN 0.361 nan 8.290 nan 0.000 0.497 30 V N 2.304 122.218 119.914 -0.000 0.000 2.485 30 V HA 0.260 4.380 4.120 0.000 0.000 0.287 30 V C -0.195 175.917 176.094 0.029 0.000 1.022 30 V CA -0.547 61.774 62.300 0.035 0.000 1.067 30 V CB 0.652 32.536 31.823 0.102 0.000 0.967 30 V HN 0.480 nan 8.190 nan 0.000 0.479 31 P HA 0.238 nan 4.420 nan 0.000 0.274 31 P C 0.828 178.151 177.300 0.038 0.000 1.260 31 P CA 0.014 63.128 63.100 0.024 0.000 0.793 31 P CB 0.813 32.529 31.700 0.026 0.000 1.048 32 S N -0.076 115.642 115.700 0.030 0.000 2.406 32 S HA -0.097 4.373 4.470 0.000 0.000 0.228 32 S C 1.901 176.526 174.600 0.042 0.000 1.020 32 S CA 1.074 59.294 58.200 0.033 0.000 0.965 32 S CB -0.556 62.658 63.200 0.023 0.000 0.798 32 S HN 0.273 nan 8.310 nan 0.000 0.488 33 K N 0.248 120.675 120.400 0.046 0.000 2.366 33 K HA 0.413 4.733 4.320 0.000 0.000 0.198 33 K C 1.285 177.930 176.600 0.074 0.000 1.044 33 K CA 0.423 56.742 56.287 0.053 0.000 0.973 33 K CB -0.867 31.662 32.500 0.049 0.000 0.767 33 K HN 1.281 nan 8.250 nan 0.000 0.475 34 G N 0.433 109.284 108.800 0.085 0.000 2.660 34 G HA2 -0.163 3.797 3.960 0.000 0.000 0.215 34 G HA3 -0.163 3.797 3.960 0.000 0.000 0.215 34 G C -0.757 174.230 174.900 0.145 0.000 1.345 34 G CA -0.374 44.796 45.100 0.117 0.000 0.877 34 G HN 0.213 nan 8.290 nan 0.000 0.549 35 I N 1.278 121.964 120.570 0.192 0.000 2.476 35 I HA 0.535 4.705 4.170 0.000 0.000 0.281 35 I C 1.179 177.499 176.117 0.339 0.000 1.040 35 I CA 0.172 61.607 61.300 0.225 0.000 1.094 35 I CB 0.518 38.649 38.000 0.219 0.000 1.219 35 I HN 1.086 nan 8.210 nan 0.000 0.450 36 A N 6.027 129.001 122.820 0.256 0.000 2.021 36 A HA 0.078 4.399 4.320 0.000 0.000 0.216 36 A C 0.621 178.297 177.584 0.155 0.000 1.163 36 A CA 0.912 53.082 52.037 0.221 0.000 0.676 36 A CB -0.149 18.911 19.000 0.100 0.000 0.818 36 A HN 0.838 nan 8.150 nan 0.000 0.453 37 N N -2.175 116.632 118.700 0.178 0.000 2.504 37 N HA 0.513 5.253 4.740 0.000 0.000 0.268 37 N C -0.919 174.627 175.510 0.059 0.000 1.184 37 N CA -0.093 53.022 53.050 0.108 0.000 0.875 37 N CB 1.422 39.902 38.487 -0.012 0.000 1.630 37 N HN 0.502 nan 8.380 nan 0.000 0.486 38 C N -0.345 118.999 119.300 0.073 0.000 3.241 38 C HA 0.863 5.323 4.460 0.000 0.000 0.348 38 C C -2.197 172.771 174.990 -0.036 0.000 1.180 38 C CA -0.882 58.039 59.018 -0.162 0.000 1.273 38 C CB 1.399 28.673 27.740 -0.777 0.000 1.620 38 C HN 0.948 nan 8.230 nan 0.000 0.510 39 D N 0.908 121.323 120.400 0.026 0.000 2.859 39 D HA 0.779 5.419 4.640 0.000 0.000 0.223 39 D C -0.990 175.396 176.300 0.145 0.000 1.218 39 D CA -0.070 53.888 54.000 -0.070 0.000 0.850 39 D CB 2.091 42.894 40.800 0.004 0.000 1.656 39 D HN 0.950 nan 8.370 nan 0.000 0.484 40 F N -1.530 118.559 119.950 0.231 0.000 2.719 40 F HA 0.616 5.143 4.527 0.000 0.000 0.309 40 F C -1.805 174.059 175.800 0.107 0.000 1.138 40 F CA -1.199 56.920 58.000 0.198 0.000 0.943 40 F CB 1.230 40.406 39.000 0.294 0.000 1.304 40 F HN 0.140 nan 8.300 nan 0.000 0.445 41 V N 2.230 122.330 119.914 0.309 0.000 2.495 41 V HA 0.520 4.640 4.120 0.000 0.000 0.298 41 V C -0.702 175.625 176.094 0.388 0.000 1.031 41 V CA -0.738 61.701 62.300 0.232 0.000 0.871 41 V CB 1.696 33.606 31.823 0.146 0.000 0.988 41 V HN 0.737 nan 8.190 nan 0.000 0.432 42 F N 2.830 123.020 119.950 0.401 0.000 2.492 42 F HA 0.658 5.186 4.527 0.000 0.000 0.327 42 F C 0.419 176.388 175.800 0.282 0.000 1.079 42 F CA -1.024 57.179 58.000 0.339 0.000 0.967 42 F CB 2.210 41.487 39.000 0.462 0.000 1.169 42 F HN 0.339 nan 8.300 nan 0.000 0.472 43 R N 1.922 122.674 120.500 0.420 0.000 2.540 43 R HA 0.487 4.827 4.340 0.000 0.000 0.287 43 R C -1.607 174.935 176.300 0.403 0.000 0.980 43 R CA -0.444 55.848 56.100 0.319 0.000 0.966 43 R CB 1.408 31.802 30.300 0.157 0.000 1.106 43 R HN 0.647 nan 8.270 nan 0.000 0.480 44 Y N -0.928 119.468 120.300 0.160 0.000 2.670 44 Y HA 0.408 4.958 4.550 0.000 0.000 0.334 44 Y C -1.769 174.202 175.900 0.118 0.000 1.185 44 Y CA -1.616 56.573 58.100 0.149 0.000 1.053 44 Y CB 1.209 39.761 38.460 0.154 0.000 1.298 44 Y HN 0.417 nan 8.280 nan 0.000 0.459 45 D N 2.481 122.899 120.400 0.030 0.000 2.373 45 D HA 0.395 5.035 4.640 0.000 0.000 0.227 45 D C -2.139 174.109 176.300 -0.086 0.000 1.091 45 D CA -2.460 51.488 54.000 -0.088 0.000 0.840 45 D CB 2.008 42.838 40.800 0.051 0.000 1.060 45 D HN 0.394 nan 8.370 nan 0.000 0.502 46 P HA -0.021 nan 4.420 nan 0.000 0.223 46 P C 0.832 178.155 177.300 0.038 0.000 1.151 46 P CA 0.520 63.585 63.100 -0.059 0.000 0.787 46 P CB 0.452 32.071 31.700 -0.135 0.000 0.788 47 N N -0.978 117.727 118.700 0.008 0.000 2.409 47 N HA -0.039 4.701 4.740 0.000 0.000 0.179 47 N C 1.474 177.008 175.510 0.041 0.000 1.032 47 N CA 0.866 53.930 53.050 0.024 0.000 0.898 47 N CB -0.354 38.140 38.487 0.011 0.000 0.971 47 N HN 0.104 nan 8.380 nan 0.000 0.441 48 V N 0.263 120.212 119.914 0.058 0.000 2.672 48 V HA 0.175 4.295 4.120 0.000 0.000 0.242 48 V C 0.852 176.995 176.094 0.081 0.000 1.059 48 V CA 0.701 63.035 62.300 0.057 0.000 1.081 48 V CB 0.278 32.129 31.823 0.047 0.000 0.752 48 V HN 0.048 nan 8.190 nan 0.000 0.472 49 L N 0.794 122.106 121.223 0.148 0.000 2.385 49 L HA 0.527 4.867 4.340 0.000 0.000 0.273 49 L C -0.381 176.616 176.870 0.213 0.000 0.990 49 L CA -0.156 54.781 54.840 0.162 0.000 0.821 49 L CB 2.369 44.533 42.059 0.174 0.000 1.279 49 L HN 0.140 nan 8.230 nan 0.000 0.412 50 E N 4.288 124.561 120.200 0.122 0.000 2.035 50 E HA 0.349 4.699 4.350 0.000 0.000 0.271 50 E C -0.833 175.790 176.600 0.039 0.000 0.953 50 E CA -0.579 55.886 56.400 0.110 0.000 0.777 50 E CB 0.841 30.582 29.700 0.069 0.000 1.104 50 E HN 0.496 nan 8.360 nan 0.000 0.408 51 I N 6.809 127.373 120.570 -0.010 0.000 2.363 51 I HA 0.050 4.221 4.170 0.000 0.000 0.292 51 I C 1.195 177.270 176.117 -0.070 0.000 1.075 51 I CA 0.097 61.328 61.300 -0.115 0.000 1.333 51 I CB 0.597 38.397 38.000 -0.333 0.000 1.415 51 I HN 0.651 nan 8.210 nan 0.000 0.502 52 I N 2.763 123.301 120.570 -0.053 0.000 3.941 52 I HA 0.557 4.727 4.170 0.000 0.000 0.321 52 I C 0.792 176.875 176.117 -0.056 0.000 1.284 52 I CA -0.076 61.199 61.300 -0.042 0.000 1.226 52 I CB 0.253 38.239 38.000 -0.024 0.000 1.045 52 I HN 0.532 nan 8.210 nan 0.000 0.420 53 G N 1.181 109.941 108.800 -0.067 0.000 2.411 53 G HA2 0.595 4.555 3.960 0.000 0.000 0.295 53 G HA3 0.595 4.555 3.960 0.000 0.000 0.295 53 G C -1.779 173.087 174.900 -0.057 0.000 1.542 53 G CA -0.700 44.360 45.100 -0.067 0.000 0.814 53 G HN 0.086 nan 8.290 nan 0.000 0.557 54 I N 1.235 121.776 120.570 -0.048 0.000 2.499 54 I HA 0.360 4.530 4.170 0.000 0.000 0.288 54 I C -1.243 174.916 176.117 0.070 0.000 1.048 54 I CA -0.812 60.496 61.300 0.013 0.000 1.062 54 I CB 2.428 40.406 38.000 -0.037 0.000 1.238 54 I HN 0.264 nan 8.210 nan 0.000 0.426 55 D N 7.327 127.746 120.400 0.032 0.000 2.252 55 D HA 0.386 5.026 4.640 0.000 0.000 0.245 55 D C -2.552 173.580 176.300 -0.280 0.000 1.009 55 D CA -1.238 52.724 54.000 -0.063 0.000 0.870 55 D CB 2.178 42.921 40.800 -0.095 0.000 1.251 55 D HN 0.166 nan 8.370 nan 0.000 0.460 56 P HA 0.145 nan 4.420 nan 0.000 0.271 56 P C 0.190 177.096 177.300 -0.657 0.000 1.216 56 P CA -0.222 62.152 63.100 -1.211 0.000 0.776 56 P CB 0.900 31.820 31.700 -1.301 0.000 0.881 57 G N 2.072 110.485 108.800 -0.645 0.000 2.563 57 G HA2 0.132 4.092 3.960 0.000 0.000 0.283 57 G HA3 0.132 4.092 3.960 0.000 0.000 0.283 57 G C 0.430 175.148 174.900 -0.304 0.000 1.309 57 G CA -0.414 44.457 45.100 -0.381 0.000 1.022 57 G HN 0.492 nan 8.290 nan 0.000 0.501 58 D N -1.483 118.804 120.400 -0.188 0.000 2.348 58 D HA -0.137 4.503 4.640 0.000 0.000 0.216 58 D C 2.074 178.308 176.300 -0.109 0.000 0.970 58 D CA 0.750 54.671 54.000 -0.131 0.000 0.889 58 D CB -0.280 40.474 40.800 -0.077 0.000 0.912 58 D HN 0.469 nan 8.370 nan 0.000 0.524 59 I N -2.121 118.376 120.570 -0.122 0.000 3.291 59 I HA 0.134 4.304 4.170 0.000 0.000 0.279 59 I C 0.259 176.316 176.117 -0.100 0.000 1.294 59 I CA 0.020 61.275 61.300 -0.076 0.000 1.428 59 I CB -0.234 37.744 38.000 -0.036 0.000 1.070 59 I HN -0.188 nan 8.210 nan 0.000 0.478 60 I N 2.407 122.865 120.570 -0.186 0.000 2.301 60 I HA 0.041 4.211 4.170 0.000 0.000 0.292 60 I C 1.123 177.187 176.117 -0.089 0.000 1.046 60 I CA -0.306 60.910 61.300 -0.141 0.000 1.282 60 I CB 1.684 39.522 38.000 -0.270 0.000 1.409 60 I HN 0.105 nan 8.210 nan 0.000 0.484 61 V N 1.214 121.120 119.914 -0.014 0.000 3.660 61 V HA 0.162 4.282 4.120 0.000 0.000 0.276 61 V C 0.818 176.803 176.094 -0.182 0.000 1.317 61 V CA -0.168 62.106 62.300 -0.043 0.000 1.097 61 V CB -0.265 31.586 31.823 0.047 0.000 0.863 61 V HN 0.671 nan 8.190 nan 0.000 0.438 62 D N 3.411 123.629 120.400 -0.304 0.000 2.520 62 D HA 0.053 4.693 4.640 0.000 0.000 0.243 62 D C -0.944 175.110 176.300 -0.409 0.000 1.160 62 D CA -1.100 52.479 54.000 -0.701 0.000 0.877 62 D CB 1.849 42.382 40.800 -0.446 0.000 1.150 62 D HN 0.255 nan 8.370 nan 0.000 0.494 63 P HA -0.123 nan 4.420 nan 0.000 0.222 63 P C -0.028 177.188 177.300 -0.141 0.000 1.147 63 P CA 0.774 63.759 63.100 -0.192 0.000 0.790 63 P CB 0.285 31.909 31.700 -0.126 0.000 0.780 64 N N 0.266 118.870 118.700 -0.159 0.000 3.044 64 N HA 0.156 4.896 4.740 0.000 0.000 0.254 64 N C -1.631 173.832 175.510 -0.078 0.000 1.253 64 N CA -1.941 51.057 53.050 -0.087 0.000 0.944 64 N CB 1.021 39.480 38.487 -0.047 0.000 1.217 64 N HN -0.019 nan 8.380 nan 0.000 0.498 65 P HA -0.182 nan 4.420 nan 0.000 0.219 65 P C 1.179 178.516 177.300 0.063 0.000 1.146 65 P CA 1.354 64.435 63.100 -0.032 0.000 0.808 65 P CB 0.013 31.665 31.700 -0.080 0.000 0.779 66 T N -2.767 111.813 114.554 0.044 0.000 2.962 66 T HA -0.040 4.310 4.350 0.000 0.000 0.270 66 T C 1.722 176.448 174.700 0.044 0.000 1.088 66 T CA 0.756 62.894 62.100 0.063 0.000 1.127 66 T CB -0.546 68.338 68.868 0.027 0.000 0.883 66 T HN 0.148 nan 8.240 nan 0.000 0.493 67 K N 1.090 121.508 120.400 0.029 0.000 2.155 67 K HA 0.110 4.431 4.320 0.000 0.000 0.203 67 K C 2.212 178.824 176.600 0.019 0.000 1.052 67 K CA 1.099 57.398 56.287 0.020 0.000 0.948 67 K CB -0.052 32.462 32.500 0.024 0.000 0.728 67 K HN 0.359 nan 8.250 nan 0.000 0.448 68 S N -0.340 115.392 115.700 0.053 0.000 2.506 68 S HA 0.126 4.596 4.470 0.000 0.000 0.219 68 S C -0.094 174.595 174.600 0.148 0.000 1.031 68 S CA -0.364 57.849 58.200 0.021 0.000 0.911 68 S CB 0.260 63.504 63.200 0.074 0.000 0.812 68 S HN 0.188 nan 8.310 nan 0.000 0.497 69 F N 2.035 122.023 119.950 0.063 0.000 2.518 69 F HA 0.620 5.147 4.527 0.000 0.000 0.323 69 F C -1.351 174.454 175.800 0.009 0.000 1.129 69 F CA -0.700 57.364 58.000 0.106 0.000 0.920 69 F CB 1.466 40.512 39.000 0.076 0.000 1.160 69 F HN -0.150 nan 8.300 nan 0.000 0.440 70 D N 2.748 122.822 120.400 -0.544 0.000 2.753 70 D HA 0.503 5.143 4.640 0.000 0.000 0.224 70 D C -1.237 174.696 176.300 -0.612 0.000 1.213 70 D CA -0.022 53.720 54.000 -0.431 0.000 0.833 70 D CB 2.591 43.266 40.800 -0.208 0.000 1.607 70 D HN 0.646 nan 8.370 nan 0.000 0.463 71 T N -1.052 113.225 114.554 -0.461 0.000 2.838 71 T HA 0.954 5.304 4.350 0.000 0.000 0.292 71 T C -0.935 173.543 174.700 -0.370 0.000 1.113 71 T CA -0.878 60.925 62.100 -0.497 0.000 1.008 71 T CB 1.720 70.243 68.868 -0.574 0.000 1.259 71 T HN 0.533 nan 8.240 nan 0.000 0.520 72 A N 0.677 123.240 122.820 -0.427 0.000 2.547 72 A HA 0.768 5.088 4.320 0.000 0.000 0.297 72 A C -1.382 175.816 177.584 -0.643 0.000 1.056 72 A CA -0.916 50.824 52.037 -0.495 0.000 0.688 72 A CB 1.051 19.799 19.000 -0.420 0.000 1.282 72 A HN 0.862 nan 8.150 nan 0.000 0.400 73 I N 1.506 121.654 120.570 -0.702 0.000 2.406 73 I HA 0.406 4.577 4.170 0.000 0.000 0.290 73 I C -1.484 174.297 176.117 -0.560 0.000 0.999 73 I CA -0.273 60.734 61.300 -0.489 0.000 1.124 73 I CB 1.562 39.409 38.000 -0.256 0.000 1.289 73 I HN 0.631 nan 8.210 nan 0.000 0.441 74 Y N 7.154 127.518 120.300 0.106 0.000 2.749 74 Y HA 0.302 4.852 4.550 0.000 0.000 0.343 74 Y C -1.755 174.221 175.900 0.126 0.000 1.015 74 Y CA -1.849 56.305 58.100 0.091 0.000 1.270 74 Y CB 0.683 39.174 38.460 0.051 0.000 1.097 74 Y HN 0.451 nan 8.280 nan 0.000 0.571 75 P HA -0.170 nan 4.420 nan 0.000 0.216 75 P C 0.890 178.214 177.300 0.040 0.000 1.150 75 P CA 1.610 64.790 63.100 0.134 0.000 0.837 75 P CB 0.348 32.125 31.700 0.128 0.000 0.786 76 D N -0.585 119.861 120.400 0.077 0.000 2.219 76 D HA -0.046 4.594 4.640 0.000 0.000 0.205 76 D C 2.068 178.377 176.300 0.015 0.000 0.970 76 D CA 0.707 54.728 54.000 0.034 0.000 0.851 76 D CB -0.414 40.410 40.800 0.040 0.000 0.943 76 D HN 0.345 nan 8.370 nan 0.000 0.488 77 R N -0.504 120.026 120.500 0.049 0.000 2.362 77 R HA 0.158 4.498 4.340 0.000 0.000 0.227 77 R C 0.397 176.707 176.300 0.016 0.000 0.905 77 R CA -0.032 56.081 56.100 0.021 0.000 1.067 77 R CB 0.278 30.581 30.300 0.005 0.000 1.078 77 R HN 0.138 nan 8.270 nan 0.000 0.516 78 K N 0.781 121.163 120.400 -0.031 0.000 3.071 78 K HA -0.182 4.138 4.320 0.000 0.000 0.265 78 K C -0.489 176.114 176.600 0.005 0.000 1.060 78 K CA 0.959 57.114 56.287 -0.221 0.000 0.767 78 K CB -1.838 30.544 32.500 -0.198 0.000 1.241 78 K HN 0.355 nan 8.250 nan 0.000 0.486 79 I N -2.441 118.291 120.570 0.270 0.000 2.969 79 I HA 0.703 4.873 4.170 0.000 0.000 0.307 79 I C -0.117 176.265 176.117 0.442 0.000 1.149 79 I CA -1.600 59.937 61.300 0.396 0.000 1.008 79 I CB 1.991 40.151 38.000 0.268 0.000 1.232 79 I HN 0.065 nan 8.210 nan 0.000 0.435 80 I N 1.678 122.443 120.570 0.325 0.000 2.608 80 I HA 0.868 5.038 4.170 0.000 0.000 0.295 80 I C -1.111 175.004 176.117 -0.003 0.000 1.049 80 I CA -1.118 60.218 61.300 0.061 0.000 1.063 80 I CB 2.073 40.032 38.000 -0.068 0.000 1.248 80 I HN 0.388 nan 8.210 nan 0.000 0.424 81 V N 4.437 124.222 119.914 -0.216 0.000 2.656 81 V HA 0.533 4.653 4.120 0.000 0.000 0.307 81 V C -0.855 174.949 176.094 -0.484 0.000 1.051 81 V CA -0.426 61.772 62.300 -0.171 0.000 0.893 81 V CB 1.686 33.511 31.823 0.003 0.000 0.999 81 V HN 0.555 nan 8.190 nan 0.000 0.426 82 F N 4.329 124.089 119.950 -0.317 0.000 2.495 82 F HA 0.763 5.290 4.527 0.000 0.000 0.327 82 F C -0.356 175.198 175.800 -0.410 0.000 1.103 82 F CA -0.783 56.954 58.000 -0.438 0.000 0.949 82 F CB 1.914 40.564 39.000 -0.583 0.000 1.142 82 F HN 0.326 nan 8.300 nan 0.000 0.457 83 L N 5.264 126.352 121.223 -0.225 0.000 2.406 83 L HA 0.560 4.901 4.340 0.000 0.000 0.270 83 L C -1.976 174.873 176.870 -0.036 0.000 0.982 83 L CA -0.565 54.197 54.840 -0.130 0.000 0.843 83 L CB 0.991 42.969 42.059 -0.133 0.000 1.225 83 L HN 0.477 nan 8.230 nan 0.000 0.412 84 F N 5.193 125.130 119.950 -0.022 0.000 2.482 84 F HA 0.853 5.380 4.527 0.000 0.000 0.331 84 F C -0.526 175.315 175.800 0.069 0.000 1.115 84 F CA -0.343 57.729 58.000 0.119 0.000 0.955 84 F CB 1.806 41.035 39.000 0.380 0.000 1.136 84 F HN 0.651 nan 8.300 nan 0.000 0.452 85 A N 5.062 127.467 122.820 -0.692 0.000 2.611 85 A HA 0.474 4.794 4.320 0.000 0.000 0.282 85 A C -1.081 176.116 177.584 -0.645 0.000 1.114 85 A CA -0.819 50.865 52.037 -0.588 0.000 0.800 85 A CB 0.180 19.038 19.000 -0.236 0.000 1.325 85 A HN 0.830 nan 8.150 nan 0.000 0.411 86 E N 1.049 120.788 120.200 -0.768 0.000 2.529 86 E HA 0.097 4.447 4.350 0.000 0.000 0.259 86 E C -0.114 176.436 176.600 -0.084 0.000 0.966 86 E CA 0.585 56.799 56.400 -0.310 0.000 0.937 86 E CB 0.633 30.320 29.700 -0.022 0.000 0.923 86 E HN 0.380 nan 8.360 nan 0.000 0.468 87 D N 1.884 122.331 120.400 0.078 0.000 2.424 87 D HA 0.040 4.680 4.640 0.000 0.000 0.220 87 D C 0.938 177.303 176.300 0.108 0.000 1.150 87 D CA 0.670 54.719 54.000 0.082 0.000 0.831 87 D CB 0.052 40.902 40.800 0.083 0.000 0.981 87 D HN 0.480 nan 8.370 nan 0.000 0.500 88 S N -1.206 114.497 115.700 0.006 0.000 2.387 88 S HA 0.116 4.586 4.470 0.000 0.000 0.226 88 S C 2.008 176.520 174.600 -0.147 0.000 1.026 88 S CA 1.093 59.131 58.200 -0.270 0.000 0.972 88 S CB -0.100 62.644 63.200 -0.760 0.000 0.814 88 S HN 0.325 nan 8.310 nan 0.000 0.477 89 G N 0.305 109.048 108.800 -0.096 0.000 2.217 89 G HA2 -0.290 3.670 3.960 0.000 0.000 0.246 89 G HA3 -0.290 3.670 3.960 0.000 0.000 0.246 89 G C 0.921 175.780 174.900 -0.068 0.000 0.990 89 G CA 1.034 46.095 45.100 -0.065 0.000 0.627 89 G HN 1.326 nan 8.290 nan 0.000 0.522 90 T N -3.076 111.419 114.554 -0.098 0.000 2.975 90 T HA 0.499 4.849 4.350 0.000 0.000 0.261 90 T C 2.172 176.835 174.700 -0.062 0.000 0.984 90 T CA 1.642 63.695 62.100 -0.078 0.000 0.911 90 T CB 0.914 69.725 68.868 -0.095 0.000 1.127 90 T HN 2.154 nan 8.240 nan 0.000 0.514 91 G N 0.945 109.704 108.800 -0.069 0.000 2.159 91 G HA2 -0.106 3.854 3.960 0.000 0.000 0.227 91 G HA3 -0.106 3.854 3.960 0.000 0.000 0.227 91 G C 1.049 175.938 174.900 -0.019 0.000 0.986 91 G CA 0.119 45.208 45.100 -0.019 0.000 0.651 91 G HN 0.993 nan 8.290 nan 0.000 0.523 92 A N -0.397 122.347 122.820 -0.126 0.000 1.968 92 A HA 0.299 4.619 4.320 0.000 0.000 0.217 92 A C 1.598 179.200 177.584 0.029 0.000 1.169 92 A CA 1.690 53.645 52.037 -0.138 0.000 0.638 92 A CB -0.296 18.507 19.000 -0.330 0.000 0.812 92 A HN 0.800 nan 8.150 nan 0.000 0.446 93 Y N -0.269 120.081 120.300 0.083 0.000 2.532 93 Y HA 0.462 5.012 4.550 0.000 0.000 0.283 93 Y C 1.293 177.337 175.900 0.239 0.000 1.181 93 Y CA -0.535 57.643 58.100 0.129 0.000 1.256 93 Y CB -0.087 38.435 38.460 0.104 0.000 1.112 93 Y HN 0.329 nan 8.280 nan 0.000 0.521 94 A N 0.970 123.990 122.820 0.332 0.000 2.425 94 A HA 0.284 4.604 4.320 0.000 0.000 0.242 94 A C -0.057 177.717 177.584 0.316 0.000 1.077 94 A CA -0.370 51.887 52.037 0.366 0.000 0.781 94 A CB 0.067 19.207 19.000 0.233 0.000 1.020 94 A HN 0.396 nan 8.150 nan 0.000 0.494 95 I N 1.695 122.443 120.570 0.297 0.000 2.517 95 I HA 0.091 4.261 4.170 0.000 0.000 0.285 95 I C 1.441 177.656 176.117 0.163 0.000 1.106 95 I CA 0.709 62.108 61.300 0.164 0.000 1.402 95 I CB 1.072 39.135 38.000 0.104 0.000 1.399 95 I HN 0.871 nan 8.210 nan 0.000 0.535 96 T N 1.926 116.558 114.554 0.129 0.000 2.975 96 T HA 0.208 4.558 4.350 0.000 0.000 0.257 96 T C 0.319 175.073 174.700 0.091 0.000 1.003 96 T CA -0.354 61.810 62.100 0.107 0.000 0.932 96 T CB 0.132 69.055 68.868 0.093 0.000 1.087 96 T HN 0.574 nan 8.240 nan 0.000 0.512 97 K N 0.704 121.159 120.400 0.092 0.000 2.443 97 K HA 0.679 4.999 4.320 0.000 0.000 0.251 97 K C -1.856 174.806 176.600 0.104 0.000 0.972 97 K CA -0.939 55.396 56.287 0.080 0.000 0.833 97 K CB 1.348 33.884 32.500 0.059 0.000 1.317 97 K HN -0.237 nan 8.250 nan 0.000 0.441 98 D N -0.258 120.199 120.400 0.094 0.000 2.362 98 D HA 0.551 5.191 4.640 0.000 0.000 0.242 98 D C 0.474 176.846 176.300 0.121 0.000 1.132 98 D CA 1.145 55.216 54.000 0.118 0.000 0.907 98 D CB 1.246 42.091 40.800 0.075 0.000 1.195 98 D HN 0.851 nan 8.370 nan 0.000 0.429 99 G N -0.850 108.058 108.800 0.179 0.000 2.332 99 G HA2 0.045 4.005 3.960 0.000 0.000 0.265 99 G HA3 0.045 4.005 3.960 0.000 0.000 0.265 99 G C -1.349 173.690 174.900 0.231 0.000 1.329 99 G CA -0.715 44.504 45.100 0.199 0.000 0.949 99 G HN 0.413 nan 8.290 nan 0.000 0.476 100 V N 1.815 121.795 119.914 0.111 0.000 2.439 100 V HA 0.341 4.461 4.120 0.000 0.000 0.271 100 V C 1.285 177.293 176.094 -0.144 0.000 1.040 100 V CA 0.551 62.810 62.300 -0.070 0.000 1.002 100 V CB 0.646 32.386 31.823 -0.139 0.000 1.000 100 V HN 0.718 nan 8.190 nan 0.000 0.477 101 F N 4.713 124.437 119.950 -0.377 0.000 2.179 101 F HA 0.483 5.010 4.527 0.000 0.000 0.292 101 F C 1.006 176.568 175.800 -0.397 0.000 1.089 101 F CA 0.832 58.479 58.000 -0.588 0.000 1.295 101 F CB 0.246 38.564 39.000 -1.136 0.000 1.041 101 F HN 0.518 nan 8.300 nan 0.000 0.487 102 A N 0.033 122.660 122.820 -0.323 0.000 2.587 102 A HA 0.648 4.969 4.320 0.000 0.000 0.293 102 A C -1.241 176.301 177.584 -0.071 0.000 1.087 102 A CA -0.890 51.003 52.037 -0.240 0.000 0.692 102 A CB 1.157 20.231 19.000 0.125 0.000 1.291 102 A HN 0.151 nan 8.150 nan 0.000 0.407 103 K N 1.196 121.572 120.400 -0.041 0.000 2.450 103 K HA 0.561 4.881 4.320 0.000 0.000 0.257 103 K C -1.346 175.288 176.600 0.057 0.000 0.953 103 K CA -0.101 56.176 56.287 -0.016 0.000 0.844 103 K CB 1.815 34.274 32.500 -0.068 0.000 1.103 103 K HN 0.578 nan 8.250 nan 0.000 0.429 104 I N 3.391 124.018 120.570 0.095 0.000 2.337 104 I HA 0.214 4.384 4.170 0.000 0.000 0.291 104 I C 0.236 176.368 176.117 0.025 0.000 1.046 104 I CA -0.394 60.959 61.300 0.089 0.000 1.324 104 I CB 0.658 38.748 38.000 0.149 0.000 1.409 104 I HN 0.299 nan 8.210 nan 0.000 0.494 105 R N 5.532 126.031 120.500 -0.002 0.000 2.202 105 R HA 0.705 5.045 4.340 0.000 0.000 0.334 105 R C -0.580 175.706 176.300 -0.025 0.000 1.036 105 R CA -0.376 55.715 56.100 -0.014 0.000 0.878 105 R CB 1.274 31.562 30.300 -0.020 0.000 1.067 105 R HN 0.745 nan 8.270 nan 0.000 0.457 106 A N 2.413 125.225 122.820 -0.014 0.000 2.393 106 A HA 0.445 4.765 4.320 0.000 0.000 0.306 106 A C -0.569 177.016 177.584 0.002 0.000 1.050 106 A CA -0.678 51.351 52.037 -0.013 0.000 0.724 106 A CB 1.782 20.774 19.000 -0.014 0.000 1.248 106 A HN 0.532 nan 8.150 nan 0.000 0.424 107 T N 2.091 116.651 114.554 0.009 0.000 2.743 107 T HA 0.409 4.759 4.350 0.000 0.000 0.293 107 T C 0.169 174.884 174.700 0.024 0.000 0.945 107 T CA -0.203 61.906 62.100 0.014 0.000 1.030 107 T CB 0.799 69.675 68.868 0.014 0.000 0.912 107 T HN 0.468 nan 8.240 nan 0.000 0.483 108 V N 4.699 124.624 119.914 0.019 0.000 2.446 108 V HA 0.065 4.185 4.120 0.000 0.000 0.276 108 V C 1.287 177.393 176.094 0.021 0.000 1.030 108 V CA 0.020 62.333 62.300 0.020 0.000 1.033 108 V CB 0.494 32.323 31.823 0.011 0.000 0.993 108 V HN 0.843 nan 8.190 nan 0.000 0.477 109 K N 2.240 122.657 120.400 0.028 0.000 2.334 109 K HA 0.226 4.546 4.320 0.000 0.000 0.195 109 K C 0.723 177.334 176.600 0.019 0.000 1.045 109 K CA 0.686 56.988 56.287 0.026 0.000 1.004 109 K CB 1.019 33.541 32.500 0.036 0.000 0.837 109 K HN 0.898 nan 8.250 nan 0.000 0.510 110 S N -0.881 114.828 115.700 0.016 0.000 2.596 110 S HA 0.243 4.713 4.470 0.000 0.000 0.270 110 S C 0.843 175.443 174.600 0.001 0.000 1.155 110 S CA 0.022 58.228 58.200 0.009 0.000 0.827 110 S CB 1.607 64.814 63.200 0.012 0.000 1.130 110 S HN 0.184 nan 8.310 nan 0.000 0.467 111 S N 1.286 116.985 115.700 -0.002 0.000 2.522 111 S HA 0.322 4.792 4.470 0.000 0.000 0.227 111 S C 1.055 175.643 174.600 -0.020 0.000 0.986 111 S CA 0.264 58.459 58.200 -0.009 0.000 0.929 111 S CB -0.852 62.345 63.200 -0.004 0.000 0.769 111 S HN 1.385 nan 8.310 nan 0.000 0.529 112 A N 2.889 125.698 122.820 -0.018 0.000 2.466 112 A HA 0.485 4.805 4.320 0.000 0.000 0.238 112 A C -2.361 175.171 177.584 -0.088 0.000 1.074 112 A CA -1.242 50.776 52.037 -0.031 0.000 0.774 112 A CB -0.629 18.367 19.000 -0.006 0.000 1.015 112 A HN 0.304 nan 8.150 nan 0.000 0.498 113 P HA 0.180 nan 4.420 nan 0.000 0.263 113 P C 0.195 177.227 177.300 -0.448 0.000 1.195 113 P CA 0.644 63.513 63.100 -0.384 0.000 0.762 113 P CB 0.553 31.886 31.700 -0.612 0.000 0.799 114 G N 3.231 111.829 108.800 -0.336 0.000 3.161 114 G HA2 0.273 4.233 3.960 0.000 0.000 0.328 114 G HA3 0.273 4.233 3.960 0.000 0.000 0.328 114 G C -0.791 174.039 174.900 -0.117 0.000 1.037 114 G CA -0.292 44.718 45.100 -0.150 0.000 1.416 114 G HN 0.374 nan 8.290 nan 0.000 0.486 115 Y N 1.188 121.540 120.300 0.086 0.000 2.442 115 Y HA 0.282 4.832 4.550 0.000 0.000 0.330 115 Y C 0.835 176.806 175.900 0.119 0.000 1.129 115 Y CA -0.189 57.959 58.100 0.081 0.000 1.365 115 Y CB 0.988 39.486 38.460 0.063 0.000 1.233 115 Y HN 0.256 nan 8.280 nan 0.000 0.529 116 I N 4.283 124.994 120.570 0.236 0.000 2.390 116 I HA 0.247 4.417 4.170 0.000 0.000 0.283 116 I C -0.384 175.772 176.117 0.066 0.000 1.016 116 I CA -0.435 60.976 61.300 0.184 0.000 1.151 116 I CB 1.020 39.107 38.000 0.145 0.000 1.293 116 I HN 0.620 nan 8.210 nan 0.000 0.458 117 T N 2.067 116.676 114.554 0.093 0.000 2.912 117 T HA 0.504 4.854 4.350 0.000 0.000 0.288 117 T C -0.432 174.296 174.700 0.048 0.000 1.030 117 T CA -0.694 61.428 62.100 0.036 0.000 1.020 117 T CB 1.859 70.763 68.868 0.060 0.000 1.056 117 T HN 0.211 nan 8.240 nan 0.000 0.480 118 F N 2.208 122.089 119.950 -0.115 0.000 2.538 118 F HA 0.351 4.878 4.527 0.000 0.000 0.371 118 F C 0.698 176.512 175.800 0.024 0.000 1.087 118 F CA -0.505 57.469 58.000 -0.043 0.000 1.250 118 F CB 0.751 39.622 39.000 -0.216 0.000 1.110 118 F HN 0.810 nan 8.300 nan 0.000 0.570 119 D N 2.238 122.277 120.400 -0.603 0.000 2.995 119 D HA 0.100 4.740 4.640 0.000 0.000 0.289 119 D C -0.500 175.266 176.300 -0.890 0.000 1.116 119 D CA 0.574 54.230 54.000 -0.573 0.000 0.994 119 D CB 0.313 41.037 40.800 -0.126 0.000 1.209 119 D HN 0.567 nan 8.370 nan 0.000 0.458 120 E N 0.140 119.941 120.200 -0.666 0.000 2.366 120 E HA 0.409 4.759 4.350 0.000 0.000 0.278 120 E C -1.885 174.793 176.600 0.131 0.000 0.923 120 E CA -0.737 55.484 56.400 -0.299 0.000 0.761 120 E CB 2.404 32.054 29.700 -0.083 0.000 1.231 120 E HN -0.025 nan 8.360 nan 0.000 0.443 121 V N 3.210 123.324 119.914 0.334 0.000 2.604 121 V HA 0.748 4.868 4.120 0.000 0.000 0.305 121 V C 0.314 176.609 176.094 0.335 0.000 1.043 121 V CA 0.353 62.937 62.300 0.473 0.000 0.888 121 V CB 1.607 33.774 31.823 0.574 0.000 0.995 121 V HN 0.799 nan 8.190 nan 0.000 0.429 122 G N 4.356 113.354 108.800 0.330 0.000 2.992 122 G HA2 0.484 4.444 3.960 0.000 0.000 0.201 122 G HA3 0.484 4.444 3.960 0.000 0.000 0.201 122 G C 0.528 175.576 174.900 0.247 0.000 2.057 122 G CA 0.114 45.351 45.100 0.228 0.000 0.800 122 G HN 1.177 nan 8.290 nan 0.000 0.700 123 G N -1.318 107.611 108.800 0.214 0.000 2.448 123 G HA2 0.492 4.452 3.960 0.000 0.000 0.285 123 G HA3 0.492 4.452 3.960 0.000 0.000 0.285 123 G C -1.587 173.491 174.900 0.296 0.000 1.176 123 G CA -0.481 44.743 45.100 0.207 0.000 0.852 123 G HN 0.323 nan 8.290 nan 0.000 0.530 124 F N 1.151 121.180 119.950 0.130 0.000 3.256 124 F HA 0.492 5.019 4.527 0.000 0.000 0.406 124 F C 0.108 175.954 175.800 0.075 0.000 1.157 124 F CA -0.577 57.493 58.000 0.117 0.000 1.278 124 F CB 0.689 39.740 39.000 0.086 0.000 2.424 124 F HN 0.760 nan 8.300 nan 0.000 0.675 125 A N 1.953 124.888 122.820 0.193 0.000 2.356 125 A HA 0.707 5.028 4.320 0.000 0.000 0.323 125 A C -0.768 176.899 177.584 0.139 0.000 1.119 125 A CA -0.601 51.530 52.037 0.156 0.000 0.790 125 A CB 1.020 20.084 19.000 0.108 0.000 1.273 125 A HN 0.544 nan 8.150 nan 0.000 0.452 126 D N 0.038 120.510 120.400 0.119 0.000 2.469 126 D HA 0.102 4.742 4.640 0.000 0.000 0.278 126 D C 0.422 176.774 176.300 0.087 0.000 1.231 126 D CA -0.453 53.611 54.000 0.107 0.000 1.075 126 D CB 0.255 41.107 40.800 0.087 0.000 1.121 126 D HN 0.260 nan 8.370 nan 0.000 0.571 127 N N -0.854 117.892 118.700 0.077 0.000 2.494 127 N HA -0.055 4.685 4.740 0.000 0.000 0.182 127 N C -0.077 175.458 175.510 0.042 0.000 1.076 127 N CA 0.455 53.541 53.050 0.060 0.000 0.908 127 N CB -0.047 38.473 38.487 0.055 0.000 0.967 127 N HN 0.367 nan 8.380 nan 0.000 0.449 128 D N -0.061 120.366 120.400 0.043 0.000 2.342 128 D HA 0.026 4.666 4.640 0.000 0.000 0.221 128 D C 0.677 176.998 176.300 0.036 0.000 1.101 128 D CA -0.124 53.897 54.000 0.034 0.000 0.837 128 D CB 0.084 40.903 40.800 0.031 0.000 0.938 128 D HN -0.166 nan 8.370 nan 0.000 0.508 129 L N 0.134 121.383 121.223 0.043 0.000 4.040 129 L HA -0.200 4.140 4.340 0.000 0.000 0.410 129 L C -0.405 176.496 176.870 0.051 0.000 1.187 129 L CA 0.183 55.050 54.840 0.046 0.000 0.956 129 L CB -2.080 39.999 42.059 0.033 0.000 2.022 129 L HN 0.031 nan 8.230 nan 0.000 0.897 130 V N 1.505 121.452 119.914 0.055 0.000 2.432 130 V HA 0.395 4.515 4.120 0.000 0.000 0.275 130 V C 0.773 176.911 176.094 0.073 0.000 1.043 130 V CA -0.716 61.616 62.300 0.054 0.000 0.925 130 V CB 1.620 33.469 31.823 0.043 0.000 0.985 130 V HN 0.477 nan 8.190 nan 0.000 0.466 131 E N 4.423 124.668 120.200 0.075 0.000 2.324 131 E HA 0.163 4.513 4.350 0.000 0.000 0.271 131 E C -0.251 176.396 176.600 0.077 0.000 1.028 131 E CA -0.165 56.295 56.400 0.100 0.000 0.890 131 E CB 0.735 30.490 29.700 0.093 0.000 1.004 131 E HN 0.509 nan 8.360 nan 0.000 0.431 132 Q N 1.002 120.861 119.800 0.098 0.000 2.214 132 Q HA 0.334 4.674 4.340 0.000 0.000 0.251 132 Q C 0.247 176.204 176.000 -0.073 0.000 0.936 132 Q CA -0.483 55.332 55.803 0.020 0.000 0.894 132 Q CB 0.760 29.522 28.738 0.039 0.000 1.252 132 Q HN 0.476 nan 8.270 nan 0.000 0.448 133 K N 0.466 120.798 120.400 -0.113 0.000 2.368 133 K HA 0.457 4.777 4.320 0.000 0.000 0.282 133 K C -0.526 175.887 176.600 -0.312 0.000 1.035 133 K CA -0.410 55.782 56.287 -0.158 0.000 0.973 133 K CB 0.836 33.264 32.500 -0.121 0.000 0.957 133 K HN 0.410 nan 8.250 nan 0.000 0.474 134 V N 1.910 121.602 119.914 -0.371 0.000 2.888 134 V HA 0.771 4.891 4.120 0.000 0.000 0.309 134 V C -0.730 175.072 176.094 -0.488 0.000 1.114 134 V CA 0.203 62.124 62.300 -0.631 0.000 0.940 134 V CB 2.407 33.589 31.823 -1.069 0.000 1.021 134 V HN 1.365 nan 8.190 nan 0.000 0.426 135 S N 5.232 120.566 115.700 -0.610 0.000 2.570 135 S HA 0.863 5.333 4.470 0.000 0.000 0.286 135 S C -1.282 172.908 174.600 -0.683 0.000 1.099 135 S CA -0.588 57.349 58.200 -0.439 0.000 0.913 135 S CB 1.899 64.932 63.200 -0.278 0.000 1.085 135 S HN 0.512 nan 8.310 nan 0.000 0.480 136 F N 0.535 120.199 119.950 -0.477 0.000 2.540 136 F HA 0.609 5.136 4.527 0.000 0.000 0.317 136 F C -0.279 175.381 175.800 -0.233 0.000 1.104 136 F CA -0.912 56.827 58.000 -0.436 0.000 0.913 136 F CB 1.719 40.283 39.000 -0.726 0.000 1.170 136 F HN 0.487 nan 8.300 nan 0.000 0.450 137 I N 3.354 123.913 120.570 -0.019 0.000 2.362 137 I HA 0.256 4.427 4.170 0.000 0.000 0.289 137 I C -0.661 175.464 176.117 0.014 0.000 0.994 137 I CA -0.754 60.546 61.300 0.000 0.000 1.158 137 I CB 1.075 39.062 38.000 -0.021 0.000 1.315 137 I HN 0.447 nan 8.210 nan 0.000 0.451 138 D N 4.555 124.973 120.400 0.030 0.000 2.362 138 D HA 0.487 5.127 4.640 0.000 0.000 0.242 138 D C 0.409 176.733 176.300 0.041 0.000 1.132 138 D CA 0.197 54.209 54.000 0.020 0.000 0.907 138 D CB 1.657 42.487 40.800 0.051 0.000 1.195 138 D HN 0.740 nan 8.370 nan 0.000 0.429 139 G N -1.348 107.478 108.800 0.044 0.000 3.000 139 G HA2 0.703 4.663 3.960 0.000 0.000 0.170 139 G HA3 0.703 4.663 3.960 0.000 0.000 0.170 139 G C -0.115 174.842 174.900 0.095 0.000 1.160 139 G CA 0.192 45.336 45.100 0.074 0.000 0.945 139 G HN 0.833 nan 8.290 nan 0.000 0.593 140 G N -2.219 106.623 108.800 0.070 0.000 2.250 140 G HA2 0.423 4.384 3.960 0.000 0.000 0.252 140 G HA3 0.423 4.384 3.960 0.000 0.000 0.252 140 G C -1.585 173.329 174.900 0.024 0.000 1.325 140 G CA 0.169 45.304 45.100 0.058 0.000 1.091 140 G HN 1.479 nan 8.290 nan 0.000 0.476 141 V N 1.570 121.478 119.914 -0.010 0.000 2.448 141 V HA 0.575 4.695 4.120 0.000 0.000 0.295 141 V C 0.233 176.287 176.094 -0.067 0.000 1.025 141 V CA -0.189 62.099 62.300 -0.021 0.000 0.859 141 V CB 1.326 33.146 31.823 -0.005 0.000 0.988 141 V HN 1.023 nan 8.190 nan 0.000 0.431 142 N N 2.262 120.933 118.700 -0.048 0.000 2.725 142 N HA -0.144 4.596 4.740 0.000 0.000 0.251 142 N C 0.619 176.065 175.510 -0.107 0.000 1.031 142 N CA 1.158 54.171 53.050 -0.061 0.000 0.720 142 N CB -0.699 37.754 38.487 -0.057 0.000 0.930 142 N HN 0.939 nan 8.380 nan 0.000 0.543 143 V N -3.679 116.181 119.914 -0.091 0.000 3.621 143 V HA 0.424 4.545 4.120 0.000 0.000 0.285 143 V C 1.411 177.511 176.094 0.009 0.000 1.346 143 V CA 0.805 63.044 62.300 -0.101 0.000 1.104 143 V CB 0.630 32.414 31.823 -0.065 0.000 0.913 143 V HN 0.299 nan 8.190 nan 0.000 0.432 144 G N 0.000 108.804 108.800 0.007 0.000 5.446 144 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 144 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 144 G CA 0.000 45.115 45.100 0.024 0.000 0.502 144 G HN 0.000 nan 8.290 nan 0.000 0.925