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 1k8k_1_G DATA FIRST_RESID 9 DATA SEQUENCE ARFRKVDVDE YDENKFVDED DGXXXXAGPD EGEVDSCLRQ GNMTAALQAA DATA SEQUENCE LKNPPINTKS QAVKDRAGSI VLKVLISFKA NDIEKAVQSL DKNGVDLLMK DATA SEQUENCE YIYKGFESPS DNSSAVLLQW HEKALAAGGV GSIVRVLTAR KTV 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.431 177.584 -0.254 0.000 1.274 9 A CA 0.000 51.925 52.037 -0.186 0.000 0.836 9 A CB 0.000 18.902 19.000 -0.164 0.000 0.831 10 R N -0.611 119.833 120.500 -0.094 0.000 1.768 10 R HA -0.387 3.953 4.340 0.000 0.000 0.058 10 R C 1.693 177.990 176.300 -0.005 0.000 0.873 10 R CA 3.330 59.422 56.100 -0.013 0.000 0.305 10 R CB -2.146 28.196 30.300 0.070 0.000 0.576 10 R HN 1.210 nan 8.270 nan 0.000 0.241 11 F N 0.037 119.993 119.950 0.010 0.000 2.408 11 F HA 0.037 4.564 4.527 -0.000 0.000 0.300 11 F C 1.997 177.808 175.800 0.017 0.000 1.090 11 F CA 1.216 59.223 58.000 0.012 0.000 1.427 11 F CB -0.301 38.705 39.000 0.009 0.000 1.070 11 F HN 0.035 nan 8.300 nan 0.000 0.549 12 R N 0.657 120.809 120.500 -0.580 0.000 2.280 12 R HA 0.100 4.440 4.340 0.000 0.000 0.195 12 R C 1.711 177.911 176.300 -0.167 0.000 0.935 12 R CA 0.286 56.139 56.100 -0.411 0.000 1.033 12 R CB -0.090 29.891 30.300 -0.533 0.000 0.964 12 R HN 0.344 nan 8.270 nan 0.000 0.489 13 K N 0.393 120.725 120.400 -0.113 0.000 2.217 13 K HA 0.004 4.324 4.320 0.000 0.000 0.202 13 K C 0.834 177.431 176.600 -0.004 0.000 1.051 13 K CA 0.502 56.761 56.287 -0.048 0.000 0.952 13 K CB 0.205 32.688 32.500 -0.028 0.000 0.736 13 K HN -0.056 nan 8.250 nan 0.000 0.453 14 V N 2.487 122.416 119.914 0.025 0.000 2.530 14 V HA 0.009 4.129 4.120 0.000 0.000 0.282 14 V C -0.743 175.397 176.094 0.077 0.000 1.048 14 V CA -0.395 61.949 62.300 0.074 0.000 0.997 14 V CB 1.146 33.035 31.823 0.109 0.000 0.987 14 V HN 0.116 nan 8.190 nan 0.000 0.477 15 D N 5.168 125.617 120.400 0.081 0.000 2.494 15 D HA 0.150 4.790 4.640 0.000 0.000 0.217 15 D C 0.889 177.247 176.300 0.096 0.000 1.153 15 D CA 0.052 54.081 54.000 0.049 0.000 0.954 15 D CB 1.030 41.824 40.800 -0.010 0.000 1.034 15 D HN 0.329 nan 8.370 nan 0.000 0.518 16 V N 3.175 123.178 119.914 0.148 0.000 2.828 16 V HA -0.192 3.928 4.120 0.000 0.000 0.260 16 V C 1.612 177.804 176.094 0.163 0.000 1.101 16 V CA 1.479 63.922 62.300 0.238 0.000 1.123 16 V CB -0.251 31.671 31.823 0.164 0.000 0.704 16 V HN 0.570 nan 8.190 nan 0.000 0.493 17 D N -0.415 120.013 120.400 0.047 0.000 2.219 17 D HA -0.147 4.494 4.640 0.000 0.000 0.205 17 D C 2.012 178.263 176.300 -0.083 0.000 0.970 17 D CA 0.677 54.677 54.000 0.001 0.000 0.851 17 D CB -0.003 40.792 40.800 -0.008 0.000 0.943 17 D HN 0.379 nan 8.370 nan 0.000 0.488 18 E N 0.029 120.081 120.200 -0.247 0.000 2.409 18 E HA -0.111 4.239 4.350 0.000 0.000 0.198 18 E C 0.545 176.801 176.600 -0.574 0.000 1.024 18 E CA 0.455 56.577 56.400 -0.464 0.000 0.861 18 E CB 0.052 29.352 29.700 -0.667 0.000 0.788 18 E HN 0.552 nan 8.360 nan 0.000 0.521 19 Y N -0.673 119.634 120.300 0.012 0.000 2.612 19 Y HA 0.196 4.746 4.550 -0.000 0.000 0.250 19 Y C 0.512 176.418 175.900 0.010 0.000 1.175 19 Y CA -0.854 57.251 58.100 0.009 0.000 1.205 19 Y CB 0.591 39.057 38.460 0.010 0.000 1.201 19 Y HN -0.212 nan 8.280 nan 0.000 0.532 20 D N 2.429 122.886 120.400 0.094 0.000 2.382 20 D HA -0.064 4.576 4.640 0.000 0.000 0.259 20 D C -0.134 176.198 176.300 0.054 0.000 1.224 20 D CA 0.376 54.419 54.000 0.071 0.000 0.894 20 D CB 0.785 41.612 40.800 0.045 0.000 1.127 20 D HN 0.082 nan 8.370 nan 0.000 0.487 21 E N 4.038 124.270 120.200 0.053 0.000 1.893 21 E HA 0.129 4.479 4.350 0.000 0.000 0.269 21 E C -0.318 176.301 176.600 0.033 0.000 1.129 21 E CA -0.056 56.366 56.400 0.037 0.000 0.904 21 E CB -0.371 29.350 29.700 0.034 0.000 1.077 21 E HN 0.461 nan 8.360 nan 0.000 0.407 22 N N 2.568 121.288 118.700 0.033 0.000 2.463 22 N HA -0.083 4.657 4.740 0.000 0.000 0.243 22 N C 0.208 175.751 175.510 0.054 0.000 1.465 22 N CA -0.115 52.958 53.050 0.039 0.000 2.304 22 N CB -0.011 38.497 38.487 0.035 0.000 1.407 22 N HN 0.281 nan 8.380 nan 0.000 0.935 23 K N -0.020 120.411 120.400 0.052 0.000 2.706 23 K HA 0.254 4.574 4.320 0.000 0.000 0.290 23 K C -0.587 176.096 176.600 0.139 0.000 1.063 23 K CA 0.025 56.358 56.287 0.078 0.000 0.967 23 K CB 0.385 32.912 32.500 0.045 0.000 1.157 23 K HN -0.048 nan 8.250 nan 0.000 0.476 24 F N 0.605 120.548 119.950 -0.012 0.000 2.547 24 F HA 0.406 4.933 4.527 0.000 0.000 0.316 24 F C -1.480 174.312 175.800 -0.014 0.000 1.121 24 F CA -0.762 57.231 58.000 -0.011 0.000 0.911 24 F CB 1.534 40.526 39.000 -0.012 0.000 1.179 24 F HN 0.005 nan 8.300 nan 0.000 0.443 25 V N 5.033 124.426 119.914 -0.868 0.000 2.540 25 V HA 0.316 4.437 4.120 0.000 0.000 0.302 25 V C -0.770 174.756 176.094 -0.946 0.000 1.035 25 V CA -0.905 61.012 62.300 -0.638 0.000 0.873 25 V CB 1.659 33.291 31.823 -0.318 0.000 0.992 25 V HN 0.651 nan 8.190 nan 0.000 0.428 26 D N 2.726 122.819 120.400 -0.511 0.000 2.382 26 D HA 0.219 4.859 4.640 0.000 0.000 0.240 26 D C 0.030 176.220 176.300 -0.183 0.000 1.146 26 D CA -0.131 53.715 54.000 -0.257 0.000 0.897 26 D CB 0.971 41.769 40.800 -0.002 0.000 1.197 26 D HN 0.497 nan 8.370 nan 0.000 0.432 27 E N 1.448 121.586 120.200 -0.103 0.000 2.129 27 E HA 0.197 4.547 4.350 0.000 0.000 0.283 27 E C -0.734 175.843 176.600 -0.038 0.000 1.080 27 E CA -0.124 56.235 56.400 -0.069 0.000 0.867 27 E CB 0.471 30.148 29.700 -0.039 0.000 1.056 27 E HN 0.150 nan 8.360 nan 0.000 0.404 28 D N 2.079 122.454 120.400 -0.041 0.000 2.374 28 D HA 0.578 5.218 4.640 0.000 0.000 0.239 28 D C -0.479 175.808 176.300 -0.021 0.000 0.991 28 D CA -0.487 53.498 54.000 -0.025 0.000 0.960 28 D CB 1.684 42.468 40.800 -0.027 0.000 1.284 28 D HN 0.209 nan 8.370 nan 0.000 0.512 29 D N -1.894 118.498 120.400 -0.013 0.000 2.738 29 D HA 0.602 5.242 4.640 0.000 0.000 0.308 29 D C -0.776 175.520 176.300 -0.007 0.000 1.311 29 D CA -0.437 53.557 54.000 -0.010 0.000 0.799 29 D CB 1.834 42.629 40.800 -0.009 0.000 1.332 29 D HN 0.401 nan 8.370 nan 0.000 0.441 36 G N -0.863 107.950 108.800 0.022 0.000 2.361 36 G HA2 0.417 4.377 3.960 0.000 0.000 0.331 36 G HA3 0.417 4.377 3.960 0.000 0.000 0.331 36 G C -3.554 171.355 174.900 0.016 0.000 1.324 36 G CA -0.018 45.098 45.100 0.027 0.000 0.984 36 G HN 0.364 nan 8.290 nan 0.000 0.586 37 P HA 0.362 nan 4.420 nan 0.000 0.276 37 P C -0.923 176.370 177.300 -0.012 0.000 1.261 37 P CA -0.466 62.630 63.100 -0.007 0.000 0.800 37 P CB 0.686 32.367 31.700 -0.032 0.000 1.066 38 D N 0.926 121.319 120.400 -0.013 0.000 2.336 38 D HA -0.025 4.615 4.640 0.000 0.000 0.249 38 D C 1.081 177.370 176.300 -0.018 0.000 1.213 38 D CA 0.084 54.077 54.000 -0.012 0.000 0.870 38 D CB 0.352 41.147 40.800 -0.008 0.000 1.076 38 D HN 0.223 nan 8.370 nan 0.000 0.483 39 E N 2.985 123.174 120.200 -0.018 0.000 2.038 39 E HA -0.142 4.208 4.350 0.000 0.000 0.195 39 E C 1.811 178.399 176.600 -0.019 0.000 1.000 39 E CA 1.161 57.548 56.400 -0.022 0.000 0.803 39 E CB -0.298 29.391 29.700 -0.018 0.000 0.750 39 E HN 0.725 nan 8.360 nan 0.000 0.448 40 G N 0.972 109.763 108.800 -0.014 0.000 2.442 40 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 40 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 40 G C 1.554 176.447 174.900 -0.012 0.000 1.141 40 G CA 1.026 46.119 45.100 -0.012 0.000 0.763 40 G HN 0.381 nan 8.290 nan 0.000 0.554 41 E N -0.146 120.047 120.200 -0.012 0.000 2.047 41 E HA -0.098 4.252 4.350 0.000 0.000 0.191 41 E C 2.680 179.272 176.600 -0.013 0.000 0.987 41 E CA 1.065 57.459 56.400 -0.010 0.000 0.799 41 E CB -0.086 29.609 29.700 -0.008 0.000 0.752 41 E HN 0.243 nan 8.360 nan 0.000 0.449 42 V N 1.816 121.719 119.914 -0.019 0.000 2.392 42 V HA -0.253 3.867 4.120 0.000 0.000 0.249 42 V C 1.864 177.945 176.094 -0.021 0.000 1.059 42 V CA 2.076 64.362 62.300 -0.023 0.000 1.051 42 V CB -0.510 31.291 31.823 -0.037 0.000 0.658 42 V HN 0.289 nan 8.190 nan 0.000 0.455 43 D N -0.369 120.019 120.400 -0.020 0.000 2.117 43 D HA -0.141 4.499 4.640 0.000 0.000 0.197 43 D C 2.436 178.726 176.300 -0.017 0.000 0.987 43 D CA 1.712 55.701 54.000 -0.019 0.000 0.829 43 D CB -0.334 40.456 40.800 -0.017 0.000 0.961 43 D HN 0.423 nan 8.370 nan 0.000 0.460 44 S N -0.176 115.515 115.700 -0.014 0.000 2.359 44 S HA -0.210 4.261 4.470 0.000 0.000 0.223 44 S C 2.342 176.933 174.600 -0.015 0.000 1.039 44 S CA 1.880 60.072 58.200 -0.013 0.000 1.042 44 S CB -0.666 62.528 63.200 -0.010 0.000 0.915 44 S HN 0.395 nan 8.310 nan 0.000 0.439 45 C N 1.202 120.494 119.300 -0.013 0.000 2.413 45 C HA 0.004 4.464 4.460 0.000 0.000 0.276 45 C C 2.637 177.612 174.990 -0.025 0.000 1.248 45 C CA 0.750 59.760 59.018 -0.015 0.000 1.742 45 C CB -1.800 25.936 27.740 -0.007 0.000 2.017 45 C HN 0.588 nan 8.230 nan 0.000 0.481 46 L N 0.270 121.477 121.223 -0.026 0.000 2.017 46 L HA -0.158 4.182 4.340 0.000 0.000 0.208 46 L C 2.990 179.838 176.870 -0.036 0.000 1.073 46 L CA 1.562 56.380 54.840 -0.037 0.000 0.745 46 L CB -0.549 41.492 42.059 -0.029 0.000 0.894 46 L HN 0.323 nan 8.230 nan 0.000 0.432 47 R N -0.328 120.155 120.500 -0.027 0.000 2.127 47 R HA -0.194 4.146 4.340 0.000 0.000 0.238 47 R C 1.895 178.180 176.300 -0.026 0.000 1.134 47 R CA 1.286 57.371 56.100 -0.024 0.000 0.975 47 R CB -0.213 30.076 30.300 -0.018 0.000 0.865 47 R HN 0.526 nan 8.270 nan 0.000 0.447 48 Q N -0.694 119.090 119.800 -0.026 0.000 2.365 48 Q HA 0.115 4.455 4.340 0.000 0.000 0.203 48 Q C 0.728 176.707 176.000 -0.035 0.000 0.929 48 Q CA 0.394 56.181 55.803 -0.026 0.000 0.948 48 Q CB 0.977 29.703 28.738 -0.020 0.000 1.043 48 Q HN 0.531 nan 8.270 nan 0.000 0.505 49 G N 1.821 110.591 108.800 -0.049 0.000 2.155 49 G HA2 -0.240 3.720 3.960 0.000 0.000 0.257 49 G HA3 -0.240 3.720 3.960 0.000 0.000 0.257 49 G C -0.142 174.710 174.900 -0.080 0.000 0.983 49 G CA -0.012 45.046 45.100 -0.070 0.000 0.676 49 G HN 0.281 nan 8.290 nan 0.000 0.528 50 N N 0.868 119.532 118.700 -0.059 0.000 2.868 50 N HA 0.371 5.111 4.740 0.000 0.000 0.252 50 N C 1.708 177.185 175.510 -0.054 0.000 1.130 50 N CA -0.312 52.710 53.050 -0.046 0.000 1.026 50 N CB 0.652 39.128 38.487 -0.019 0.000 1.335 50 N HN 0.125 nan 8.380 nan 0.000 0.516 51 M N -0.178 119.348 119.600 -0.123 0.000 2.098 51 M HA -0.054 4.426 4.480 0.000 0.000 0.262 51 M C 1.838 178.200 176.300 0.104 0.000 1.072 51 M CA 1.337 56.523 55.300 -0.190 0.000 1.133 51 M CB -1.337 30.791 32.600 -0.786 0.000 1.344 51 M HN 0.236 nan 8.290 nan 0.000 0.414 52 T N 1.583 116.237 114.554 0.168 0.000 2.720 52 T HA -0.115 4.235 4.350 0.000 0.000 0.268 52 T C 1.907 176.699 174.700 0.154 0.000 1.037 52 T CA 1.861 64.115 62.100 0.256 0.000 1.144 52 T CB -0.385 68.591 68.868 0.181 0.000 0.864 52 T HN 0.488 nan 8.240 nan 0.000 0.444 53 A N 1.267 124.138 122.820 0.085 0.000 1.933 53 A HA 0.133 4.453 4.320 0.000 0.000 0.218 53 A C 2.629 180.242 177.584 0.049 0.000 1.175 53 A CA 1.874 53.943 52.037 0.053 0.000 0.628 53 A CB -1.039 17.977 19.000 0.027 0.000 0.814 53 A HN 0.520 nan 8.150 nan 0.000 0.444 54 A N -0.504 122.348 122.820 0.053 0.000 1.902 54 A HA -0.010 4.310 4.320 0.000 0.000 0.217 54 A C 2.111 179.724 177.584 0.048 0.000 1.181 54 A CA 1.689 53.749 52.037 0.038 0.000 0.623 54 A CB -0.615 18.404 19.000 0.030 0.000 0.818 54 A HN 0.677 nan 8.150 nan 0.000 0.443 55 L N 0.060 121.354 121.223 0.118 0.000 2.012 55 L HA -0.226 4.114 4.340 0.000 0.000 0.210 55 L C 2.429 179.314 176.870 0.026 0.000 1.073 55 L CA 2.467 57.356 54.840 0.082 0.000 0.748 55 L CB -0.876 41.295 42.059 0.186 0.000 0.891 55 L HN 0.525 nan 8.230 nan 0.000 0.431 56 Q N -0.915 118.916 119.800 0.052 0.000 2.170 56 Q HA -0.120 4.220 4.340 0.000 0.000 0.203 56 Q C 2.173 178.181 176.000 0.013 0.000 0.976 56 Q CA 1.430 57.253 55.803 0.034 0.000 0.858 56 Q CB -0.289 28.475 28.738 0.044 0.000 0.907 56 Q HN 0.702 nan 8.270 nan 0.000 0.433 57 A N 0.844 123.668 122.820 0.006 0.000 1.930 57 A HA 0.060 4.380 4.320 0.000 0.000 0.215 57 A C 2.262 179.828 177.584 -0.030 0.000 1.176 57 A CA 1.117 53.150 52.037 -0.006 0.000 0.632 57 A CB -0.554 18.443 19.000 -0.006 0.000 0.819 57 A HN 0.354 nan 8.150 nan 0.000 0.445 58 A N -0.274 122.511 122.820 -0.057 0.000 2.019 58 A HA 0.031 4.351 4.320 0.000 0.000 0.219 58 A C 1.870 179.371 177.584 -0.137 0.000 1.164 58 A CA 1.222 53.186 52.037 -0.122 0.000 0.644 58 A CB -0.501 18.392 19.000 -0.178 0.000 0.805 58 A HN 0.456 nan 8.150 nan 0.000 0.449 59 L N -0.913 120.268 121.223 -0.070 0.000 2.591 59 L HA 0.085 4.425 4.340 0.000 0.000 0.228 59 L C 1.046 177.942 176.870 0.044 0.000 1.133 59 L CA 0.068 54.910 54.840 0.003 0.000 0.880 59 L CB -0.215 41.859 42.059 0.025 0.000 1.033 59 L HN 0.267 nan 8.230 nan 0.000 0.450 60 K N 0.973 121.384 120.400 0.018 0.000 2.185 60 K HA 0.071 4.391 4.320 0.000 0.000 0.271 60 K C 0.124 176.745 176.600 0.036 0.000 1.013 60 K CA -0.471 55.831 56.287 0.026 0.000 0.943 60 K CB 0.543 33.050 32.500 0.012 0.000 0.998 60 K HN 0.029 nan 8.250 nan 0.000 0.468 61 N N 2.337 121.058 118.700 0.035 0.000 2.689 61 N HA -0.139 4.601 4.740 0.000 0.000 0.263 61 N C -2.497 173.043 175.510 0.050 0.000 0.987 61 N CA 0.503 53.573 53.050 0.034 0.000 0.782 61 N CB -1.091 37.409 38.487 0.023 0.000 0.903 61 N HN 0.518 nan 8.380 nan 0.000 0.547 62 P HA 0.138 nan 4.420 nan 0.000 0.271 62 P C -2.427 174.907 177.300 0.058 0.000 1.216 62 P CA -1.022 62.142 63.100 0.107 0.000 0.776 62 P CB 0.187 31.959 31.700 0.119 0.000 0.881 63 P HA 0.315 nan 4.420 nan 0.000 0.237 63 P C 0.713 178.020 177.300 0.012 0.000 1.788 63 P CA 0.048 63.167 63.100 0.032 0.000 1.061 63 P CB -0.471 31.252 31.700 0.038 0.000 1.967 64 I N 0.806 121.377 120.570 0.003 0.000 3.251 64 I HA -0.056 4.114 4.170 0.000 0.000 0.277 64 I C 1.045 177.158 176.117 -0.007 0.000 1.268 64 I CA 0.658 61.950 61.300 -0.013 0.000 1.449 64 I CB 0.218 38.208 38.000 -0.016 0.000 1.083 64 I HN 0.092 nan 8.210 nan 0.000 0.464 65 N N -0.380 118.320 118.700 -0.000 0.000 2.227 65 N HA 0.058 4.798 4.740 0.000 0.000 0.196 65 N C 0.603 176.114 175.510 0.001 0.000 1.142 65 N CA 0.335 53.384 53.050 -0.000 0.000 0.887 65 N CB 0.218 38.706 38.487 0.001 0.000 1.022 65 N HN 0.251 nan 8.380 nan 0.000 0.500 66 T N -1.259 113.297 114.554 0.003 0.000 2.898 66 T HA 0.219 4.569 4.350 0.000 0.000 0.301 66 T C 1.180 175.881 174.700 0.002 0.000 1.049 66 T CA -0.180 61.923 62.100 0.004 0.000 1.095 66 T CB 1.989 70.862 68.868 0.008 0.000 0.976 66 T HN -0.214 nan 8.240 nan 0.000 0.539 67 K N 0.708 121.109 120.400 0.002 0.000 2.166 67 K HA 0.054 4.374 4.320 0.000 0.000 0.201 67 K C 1.446 178.048 176.600 0.003 0.000 1.052 67 K CA 0.498 56.786 56.287 0.001 0.000 0.969 67 K CB -0.093 32.407 32.500 -0.000 0.000 0.761 67 K HN 0.822 nan 8.250 nan 0.000 0.459 68 S N 1.448 117.151 115.700 0.005 0.000 2.531 68 S HA 0.048 4.518 4.470 0.000 0.000 0.279 68 S C 0.960 175.565 174.600 0.009 0.000 1.305 68 S CA -0.284 57.920 58.200 0.007 0.000 1.058 68 S CB 1.373 64.577 63.200 0.007 0.000 0.899 68 S HN 0.089 nan 8.310 nan 0.000 0.493 69 Q N 2.666 122.472 119.800 0.010 0.000 2.369 69 Q HA -0.010 4.330 4.340 0.000 0.000 0.206 69 Q C 2.263 178.272 176.000 0.016 0.000 0.963 69 Q CA 1.173 56.984 55.803 0.013 0.000 0.894 69 Q CB -0.516 28.230 28.738 0.012 0.000 0.965 69 Q HN 0.964 nan 8.270 nan 0.000 0.475 70 A N 0.207 123.034 122.820 0.013 0.000 1.877 70 A HA -0.129 4.191 4.320 0.000 0.000 0.216 70 A C 2.204 179.797 177.584 0.015 0.000 1.186 70 A CA 1.575 53.620 52.037 0.013 0.000 0.620 70 A CB -0.805 18.201 19.000 0.009 0.000 0.822 70 A HN 0.261 nan 8.150 nan 0.000 0.443 71 V N -0.033 119.891 119.914 0.016 0.000 2.427 71 V HA -0.205 3.915 4.120 0.000 0.000 0.248 71 V C 2.221 178.334 176.094 0.030 0.000 1.051 71 V CA 2.584 64.895 62.300 0.019 0.000 1.048 71 V CB -0.561 31.272 31.823 0.017 0.000 0.666 71 V HN 0.595 nan 8.190 nan 0.000 0.456 72 K N -0.359 120.060 120.400 0.032 0.000 2.025 72 K HA -0.158 4.162 4.320 0.000 0.000 0.207 72 K C 1.874 178.509 176.600 0.059 0.000 1.049 72 K CA 1.803 58.118 56.287 0.047 0.000 0.933 72 K CB -0.364 32.154 32.500 0.030 0.000 0.714 72 K HN 0.429 nan 8.250 nan 0.000 0.438 73 D N 0.234 120.658 120.400 0.040 0.000 2.263 73 D HA -0.128 4.512 4.640 0.000 0.000 0.208 73 D C 1.788 178.106 176.300 0.030 0.000 0.971 73 D CA 0.828 54.851 54.000 0.037 0.000 0.867 73 D CB 0.048 40.863 40.800 0.025 0.000 0.929 73 D HN 0.159 nan 8.370 nan 0.000 0.492 74 R N 0.412 120.927 120.500 0.026 0.000 2.055 74 R HA 0.031 4.371 4.340 0.000 0.000 0.226 74 R C 2.068 178.370 176.300 0.004 0.000 1.135 74 R CA 1.281 57.387 56.100 0.011 0.000 0.959 74 R CB -0.166 30.139 30.300 0.009 0.000 0.854 74 R HN 0.054 nan 8.270 nan 0.000 0.431 75 A N 0.375 123.212 122.820 0.029 0.000 1.933 75 A HA -0.063 4.257 4.320 0.000 0.000 0.218 75 A C 2.347 179.910 177.584 -0.035 0.000 1.175 75 A CA 1.682 53.727 52.037 0.015 0.000 0.628 75 A CB -1.289 17.777 19.000 0.110 0.000 0.814 75 A HN 0.609 nan 8.150 nan 0.000 0.444 76 G N -0.984 107.866 108.800 0.084 0.000 2.432 76 G HA2 -0.123 3.837 3.960 0.000 0.000 0.219 76 G HA3 -0.123 3.837 3.960 0.000 0.000 0.219 76 G C 1.804 176.672 174.900 -0.053 0.000 1.135 76 G CA 1.277 46.425 45.100 0.080 0.000 0.767 76 G HN 0.481 nan 8.290 nan 0.000 0.550 77 S N 0.369 116.045 115.700 -0.041 0.000 2.345 77 S HA -0.037 4.433 4.470 0.000 0.000 0.220 77 S C 2.303 176.847 174.600 -0.093 0.000 1.031 77 S CA 0.880 59.047 58.200 -0.054 0.000 0.996 77 S CB -0.219 62.963 63.200 -0.030 0.000 0.882 77 S HN 0.387 nan 8.310 nan 0.000 0.445 78 I N 1.195 121.701 120.570 -0.106 0.000 2.127 78 I HA -0.188 3.982 4.170 0.000 0.000 0.241 78 I C 2.213 178.213 176.117 -0.194 0.000 1.075 78 I CA 1.024 62.248 61.300 -0.125 0.000 1.334 78 I CB -0.611 37.321 38.000 -0.114 0.000 1.040 78 I HN 0.133 nan 8.210 nan 0.000 0.405 79 V N 0.623 120.343 119.914 -0.324 0.000 2.287 79 V HA -0.290 3.830 4.120 0.000 0.000 0.248 79 V C 2.402 178.291 176.094 -0.341 0.000 1.053 79 V CA 1.857 63.882 62.300 -0.459 0.000 1.027 79 V CB -0.658 30.601 31.823 -0.941 0.000 0.646 79 V HN 0.368 nan 8.190 nan 0.000 0.447 80 L N 0.329 121.397 121.223 -0.258 0.000 2.046 80 L HA -0.168 4.172 4.340 0.000 0.000 0.208 80 L C 2.432 179.218 176.870 -0.141 0.000 1.077 80 L CA 2.207 56.928 54.840 -0.198 0.000 0.747 80 L CB -0.833 41.151 42.059 -0.124 0.000 0.896 80 L HN 0.286 nan 8.230 nan 0.000 0.432 81 K N -1.077 119.259 120.400 -0.108 0.000 2.044 81 K HA -0.195 4.126 4.320 0.000 0.000 0.210 81 K C 1.881 178.456 176.600 -0.041 0.000 1.049 81 K CA 2.262 58.512 56.287 -0.061 0.000 0.927 81 K CB -0.219 32.248 32.500 -0.055 0.000 0.713 81 K HN 0.290 nan 8.250 nan 0.000 0.443 82 V N 1.676 121.550 119.914 -0.067 0.000 2.295 82 V HA -0.262 3.858 4.120 0.000 0.000 0.246 82 V C 2.325 178.473 176.094 0.089 0.000 1.049 82 V CA 1.750 64.053 62.300 0.005 0.000 1.024 82 V CB -0.439 31.368 31.823 -0.027 0.000 0.648 82 V HN 0.342 nan 8.190 nan 0.000 0.447 83 L N -0.825 120.313 121.223 -0.142 0.000 2.079 83 L HA -0.203 4.137 4.340 0.000 0.000 0.210 83 L C 2.420 179.395 176.870 0.175 0.000 1.081 83 L CA 1.369 56.054 54.840 -0.259 0.000 0.752 83 L CB -0.603 40.961 42.059 -0.825 0.000 0.896 83 L HN 0.280 nan 8.230 nan 0.000 0.433 84 I N -0.391 120.229 120.570 0.084 0.000 2.394 84 I HA -0.195 3.975 4.170 0.000 0.000 0.251 84 I C 2.465 178.682 176.117 0.168 0.000 1.136 84 I CA 1.215 62.591 61.300 0.127 0.000 1.425 84 I CB -0.407 37.623 38.000 0.050 0.000 1.079 84 I HN 0.063 nan 8.210 nan 0.000 0.425 85 S N -0.404 115.389 115.700 0.155 0.000 2.515 85 S HA 0.023 4.493 4.470 0.000 0.000 0.231 85 S C 0.715 175.384 174.600 0.116 0.000 0.987 85 S CA 0.127 58.386 58.200 0.099 0.000 0.936 85 S CB -0.480 62.744 63.200 0.039 0.000 0.766 85 S HN 0.167 nan 8.310 nan 0.000 0.528 86 F N 2.396 122.434 119.950 0.147 0.000 2.418 86 F HA 0.277 4.804 4.527 0.000 0.000 0.341 86 F C 0.473 176.327 175.800 0.090 0.000 1.120 86 F CA -0.573 57.524 58.000 0.161 0.000 1.232 86 F CB 0.603 39.805 39.000 0.336 0.000 1.175 86 F HN -0.182 nan 8.300 nan 0.000 0.569 87 K N 2.798 123.323 120.400 0.208 0.000 2.234 87 K HA 0.436 4.756 4.320 0.000 0.000 0.282 87 K C 0.695 177.381 176.600 0.143 0.000 1.039 87 K CA 0.074 56.434 56.287 0.122 0.000 0.928 87 K CB 0.873 33.393 32.500 0.034 0.000 1.039 87 K HN 0.595 nan 8.250 nan 0.000 0.470 88 A N 3.043 125.901 122.820 0.063 0.000 1.915 88 A HA -0.283 4.037 4.320 0.000 0.000 0.220 88 A C 1.530 179.088 177.584 -0.043 0.000 1.198 88 A CA 1.962 53.994 52.037 -0.009 0.000 0.647 88 A CB -0.502 18.493 19.000 -0.008 0.000 0.825 88 A HN 0.779 nan 8.150 nan 0.000 0.456 89 N N -0.138 118.555 118.700 -0.010 0.000 2.512 89 N HA -0.060 4.680 4.740 0.000 0.000 0.183 89 N C 0.141 175.645 175.510 -0.009 0.000 1.073 89 N CA 1.182 54.220 53.050 -0.021 0.000 0.911 89 N CB -0.241 38.241 38.487 -0.008 0.000 0.964 89 N HN 0.484 nan 8.380 nan 0.000 0.447 90 D N -0.397 120.032 120.400 0.049 0.000 2.340 90 D HA 0.218 4.858 4.640 0.000 0.000 0.217 90 D C 1.670 178.030 176.300 0.099 0.000 1.081 90 D CA -0.091 53.985 54.000 0.127 0.000 0.842 90 D CB 0.394 41.314 40.800 0.200 0.000 0.934 90 D HN 0.218 nan 8.370 nan 0.000 0.511 91 I N 0.338 120.793 120.570 -0.191 0.000 2.233 91 I HA -0.162 4.008 4.170 0.000 0.000 0.243 91 I C 2.345 178.154 176.117 -0.513 0.000 1.093 91 I CA 0.873 61.751 61.300 -0.705 0.000 1.380 91 I CB 0.031 37.420 38.000 -1.020 0.000 1.067 91 I HN 0.013 nan 8.210 nan 0.000 0.413 92 E N 1.677 121.699 120.200 -0.296 0.000 2.070 92 E HA -0.324 4.026 4.350 0.000 0.000 0.197 92 E C 2.270 178.801 176.600 -0.116 0.000 1.004 92 E CA 1.686 57.973 56.400 -0.188 0.000 0.805 92 E CB -0.047 29.582 29.700 -0.119 0.000 0.744 92 E HN 0.271 nan 8.360 nan 0.000 0.451 93 K N 0.127 120.487 120.400 -0.067 0.000 2.057 93 K HA -0.178 4.142 4.320 0.000 0.000 0.207 93 K C 2.059 178.667 176.600 0.012 0.000 1.049 93 K CA 1.267 57.548 56.287 -0.010 0.000 0.931 93 K CB -0.233 32.281 32.500 0.024 0.000 0.714 93 K HN 0.178 nan 8.250 nan 0.000 0.440 94 A N 1.013 123.844 122.820 0.017 0.000 1.877 94 A HA -0.112 4.208 4.320 0.000 0.000 0.216 94 A C 2.310 179.919 177.584 0.042 0.000 1.186 94 A CA 1.714 53.796 52.037 0.075 0.000 0.620 94 A CB -0.786 18.279 19.000 0.108 0.000 0.822 94 A HN 0.181 nan 8.150 nan 0.000 0.443 95 V N 0.084 119.981 119.914 -0.028 0.000 2.392 95 V HA -0.333 3.787 4.120 0.000 0.000 0.249 95 V C 2.556 178.660 176.094 0.016 0.000 1.059 95 V CA 2.339 64.651 62.300 0.019 0.000 1.051 95 V CB -0.857 30.940 31.823 -0.043 0.000 0.658 95 V HN 0.658 nan 8.190 nan 0.000 0.455 96 Q N -0.143 119.655 119.800 -0.004 0.000 2.436 96 Q HA -0.103 4.237 4.340 0.000 0.000 0.209 96 Q C 2.273 178.284 176.000 0.018 0.000 0.965 96 Q CA 1.327 57.132 55.803 0.004 0.000 0.910 96 Q CB -0.121 28.613 28.738 -0.006 0.000 0.980 96 Q HN 0.811 nan 8.270 nan 0.000 0.491 97 S N -0.526 115.192 115.700 0.031 0.000 2.522 97 S HA 0.047 4.517 4.470 0.000 0.000 0.227 97 S C 0.762 175.386 174.600 0.039 0.000 0.986 97 S CA -0.110 58.113 58.200 0.039 0.000 0.929 97 S CB -0.028 63.205 63.200 0.055 0.000 0.769 97 S HN 0.137 nan 8.310 nan 0.000 0.529 98 L N 2.552 123.800 121.223 0.041 0.000 2.421 98 L HA 0.436 4.776 4.340 0.000 0.000 0.263 98 L C 0.304 177.192 176.870 0.030 0.000 1.122 98 L CA -0.976 53.888 54.840 0.040 0.000 0.804 98 L CB 0.476 42.564 42.059 0.049 0.000 1.150 98 L HN 0.291 nan 8.230 nan 0.000 0.457 99 D N 0.482 120.899 120.400 0.028 0.000 2.423 99 D HA 0.109 4.749 4.640 0.000 0.000 0.255 99 D C 0.551 176.863 176.300 0.021 0.000 1.174 99 D CA -0.591 53.422 54.000 0.022 0.000 1.008 99 D CB 0.732 41.544 40.800 0.019 0.000 1.101 99 D HN 0.162 nan 8.370 nan 0.000 0.516 100 K N 0.240 120.650 120.400 0.017 0.000 2.074 100 K HA -0.132 4.188 4.320 0.000 0.000 0.209 100 K C 1.502 178.112 176.600 0.017 0.000 1.048 100 K CA 1.063 57.359 56.287 0.015 0.000 0.926 100 K CB -0.634 31.873 32.500 0.011 0.000 0.713 100 K HN 0.450 nan 8.250 nan 0.000 0.444 101 N N 0.435 119.145 118.700 0.017 0.000 2.104 101 N HA -0.122 4.618 4.740 0.000 0.000 0.190 101 N C 1.928 177.453 175.510 0.025 0.000 1.024 101 N CA 1.517 54.577 53.050 0.017 0.000 0.853 101 N CB -0.578 37.919 38.487 0.016 0.000 1.008 101 N HN 0.382 nan 8.380 nan 0.000 0.424 102 G N 0.874 109.692 108.800 0.030 0.000 2.402 102 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 102 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 102 G C 1.749 176.676 174.900 0.045 0.000 1.162 102 G CA 0.703 45.828 45.100 0.041 0.000 0.777 102 G HN 0.190 nan 8.290 nan 0.000 0.539 103 V N 1.394 121.331 119.914 0.038 0.000 2.343 103 V HA -0.163 3.957 4.120 0.000 0.000 0.247 103 V C 2.561 178.675 176.094 0.034 0.000 1.051 103 V CA 2.188 64.511 62.300 0.038 0.000 1.036 103 V CB -0.434 31.406 31.823 0.028 0.000 0.654 103 V HN 0.247 nan 8.190 nan 0.000 0.451 104 D N -0.262 120.153 120.400 0.025 0.000 2.144 104 D HA -0.138 4.502 4.640 0.000 0.000 0.199 104 D C 1.897 178.205 176.300 0.014 0.000 0.984 104 D CA 1.082 55.092 54.000 0.018 0.000 0.834 104 D CB -0.234 40.571 40.800 0.007 0.000 0.955 104 D HN 0.352 nan 8.370 nan 0.000 0.465 105 L N 0.357 121.592 121.223 0.020 0.000 2.072 105 L HA -0.032 4.308 4.340 0.000 0.000 0.205 105 L C 2.033 178.942 176.870 0.066 0.000 1.079 105 L CA 1.086 55.933 54.840 0.012 0.000 0.752 105 L CB -0.684 41.409 42.059 0.057 0.000 0.906 105 L HN -0.002 nan 8.230 nan 0.000 0.436 106 L N -0.686 120.595 121.223 0.097 0.000 2.013 106 L HA -0.247 4.093 4.340 0.000 0.000 0.212 106 L C 2.463 179.371 176.870 0.064 0.000 1.073 106 L CA 2.361 57.255 54.840 0.090 0.000 0.753 106 L CB -0.744 41.342 42.059 0.045 0.000 0.890 106 L HN 0.438 nan 8.230 nan 0.000 0.432 107 M N -0.472 119.165 119.600 0.062 0.000 2.149 107 M HA -0.220 4.260 4.480 0.000 0.000 0.261 107 M C 2.148 178.559 176.300 0.185 0.000 1.064 107 M CA 1.801 57.167 55.300 0.110 0.000 1.102 107 M CB -0.386 32.288 32.600 0.122 0.000 1.369 107 M HN 0.195 nan 8.290 nan 0.000 0.408 108 K N -1.542 118.898 120.400 0.067 0.000 2.057 108 K HA -0.186 4.134 4.320 0.000 0.000 0.207 108 K C 1.970 178.542 176.600 -0.046 0.000 1.049 108 K CA 1.865 58.144 56.287 -0.013 0.000 0.931 108 K CB -0.410 31.979 32.500 -0.185 0.000 0.714 108 K HN 0.427 nan 8.250 nan 0.000 0.440 109 Y N 0.839 121.129 120.300 -0.016 0.000 2.263 109 Y HA -0.132 4.418 4.550 0.000 0.000 0.292 109 Y C 2.167 177.976 175.900 -0.151 0.000 1.130 109 Y CA 0.661 58.710 58.100 -0.084 0.000 1.179 109 Y CB -0.054 38.323 38.460 -0.137 0.000 0.998 109 Y HN -0.025 nan 8.280 nan 0.000 0.532 110 I N -1.145 119.397 120.570 -0.047 0.000 2.163 110 I HA -0.386 3.784 4.170 0.000 0.000 0.243 110 I C 1.801 177.648 176.117 -0.451 0.000 1.085 110 I CA 1.663 62.773 61.300 -0.317 0.000 1.347 110 I CB -0.512 37.311 38.000 -0.295 0.000 1.044 110 I HN 0.215 nan 8.210 nan 0.000 0.408 111 Y N 0.687 120.935 120.300 -0.088 0.000 2.224 111 Y HA -0.248 4.302 4.550 0.000 0.000 0.289 111 Y C 2.638 178.577 175.900 0.064 0.000 1.146 111 Y CA 1.321 59.488 58.100 0.112 0.000 1.182 111 Y CB -0.241 38.318 38.460 0.164 0.000 0.983 111 Y HN 0.000 nan 8.280 nan 0.000 0.524 112 K N 0.191 120.677 120.400 0.142 0.000 2.044 112 K HA -0.180 4.140 4.320 0.000 0.000 0.210 112 K C 2.332 178.964 176.600 0.054 0.000 1.049 112 K CA 1.477 57.820 56.287 0.095 0.000 0.927 112 K CB -0.953 31.600 32.500 0.088 0.000 0.713 112 K HN 0.461 nan 8.250 nan 0.000 0.443 113 G N -0.060 108.709 108.800 -0.052 0.000 2.450 113 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 113 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 113 G C 1.534 176.418 174.900 -0.028 0.000 1.130 113 G CA 0.471 45.510 45.100 -0.102 0.000 0.760 113 G HN 0.303 nan 8.290 nan 0.000 0.557 114 F N 1.029 120.990 119.950 0.019 0.000 2.373 114 F HA -0.035 4.492 4.527 0.000 0.000 0.300 114 F C 2.599 178.416 175.800 0.028 0.000 1.080 114 F CA 0.897 58.904 58.000 0.011 0.000 1.417 114 F CB 0.165 39.167 39.000 0.003 0.000 1.070 114 F HN 0.274 nan 8.300 nan 0.000 0.546 115 E N -1.057 119.265 120.200 0.203 0.000 2.478 115 E HA 0.020 4.370 4.350 0.000 0.000 0.194 115 E C 0.308 176.961 176.600 0.088 0.000 1.045 115 E CA 0.230 56.709 56.400 0.131 0.000 0.868 115 E CB 0.181 29.947 29.700 0.110 0.000 0.885 115 E HN 0.048 nan 8.360 nan 0.000 0.505 116 S N 2.175 117.922 115.700 0.079 0.000 2.128 116 S HA 0.244 4.714 4.470 0.000 0.000 0.157 116 S C -2.515 172.117 174.600 0.053 0.000 1.650 116 S CA -1.001 57.231 58.200 0.053 0.000 1.269 116 S CB 0.791 64.012 63.200 0.034 0.000 1.227 116 S HN 0.047 nan 8.310 nan 0.000 0.405 117 P HA 0.506 nan 4.420 nan 0.000 0.278 117 P C -0.776 176.551 177.300 0.046 0.000 1.238 117 P CA -0.382 62.759 63.100 0.068 0.000 0.794 117 P CB 0.998 32.745 31.700 0.079 0.000 0.955 118 S N 0.669 116.394 115.700 0.042 0.000 2.584 118 S HA 0.479 4.949 4.470 0.000 0.000 0.282 118 S C -0.642 173.977 174.600 0.032 0.000 1.138 118 S CA -0.721 57.498 58.200 0.032 0.000 0.987 118 S CB 0.629 63.844 63.200 0.025 0.000 1.137 118 S HN 0.453 nan 8.310 nan 0.000 0.457 119 D N 2.683 123.101 120.400 0.030 0.000 4.235 119 D HA -0.192 4.448 4.640 0.000 0.000 0.139 119 D C -0.063 176.259 176.300 0.037 0.000 0.834 119 D CA 1.545 55.563 54.000 0.029 0.000 1.081 119 D CB -1.105 39.712 40.800 0.027 0.000 0.567 119 D HN 0.700 nan 8.370 nan 0.000 0.575 120 N N 0.704 119.429 118.700 0.041 0.000 2.321 120 N HA 0.112 4.852 4.740 0.000 0.000 0.242 120 N C 1.153 176.702 175.510 0.066 0.000 1.141 120 N CA 0.777 53.858 53.050 0.051 0.000 0.864 120 N CB 0.685 39.201 38.487 0.048 0.000 1.100 120 N HN 0.398 nan 8.380 nan 0.000 0.510 121 S N -0.077 115.660 115.700 0.062 0.000 2.382 121 S HA -0.090 4.380 4.470 0.000 0.000 0.228 121 S C 1.947 176.600 174.600 0.088 0.000 1.027 121 S CA 1.061 59.299 58.200 0.063 0.000 0.991 121 S CB -0.214 63.010 63.200 0.041 0.000 0.823 121 S HN 0.110 nan 8.310 nan 0.000 0.469 122 S N 1.871 117.641 115.700 0.116 0.000 2.428 122 S HA 0.228 4.698 4.470 0.000 0.000 0.230 122 S C 2.268 176.979 174.600 0.184 0.000 1.014 122 S CA 0.780 59.098 58.200 0.196 0.000 0.957 122 S CB -0.709 62.612 63.200 0.202 0.000 0.784 122 S HN 0.788 nan 8.310 nan 0.000 0.499 123 A N 0.690 123.583 122.820 0.122 0.000 1.902 123 A HA -0.060 4.260 4.320 0.000 0.000 0.217 123 A C 2.309 179.964 177.584 0.118 0.000 1.181 123 A CA 1.636 53.734 52.037 0.101 0.000 0.623 123 A CB -0.885 18.159 19.000 0.072 0.000 0.818 123 A HN 0.376 nan 8.150 nan 0.000 0.443 124 V N -0.298 119.698 119.914 0.136 0.000 2.591 124 V HA -0.064 4.056 4.120 0.000 0.000 0.249 124 V C 2.280 178.537 176.094 0.271 0.000 1.053 124 V CA 1.402 63.809 62.300 0.179 0.000 1.068 124 V CB -0.303 31.645 31.823 0.209 0.000 0.689 124 V HN 0.571 nan 8.190 nan 0.000 0.462 125 L N -0.618 120.734 121.223 0.214 0.000 2.191 125 L HA -0.171 4.169 4.340 0.000 0.000 0.212 125 L C 2.319 179.330 176.870 0.234 0.000 1.103 125 L CA 1.509 56.434 54.840 0.141 0.000 0.769 125 L CB -0.308 41.675 42.059 -0.128 0.000 0.908 125 L HN 0.352 nan 8.230 nan 0.000 0.438 126 L N -1.153 120.245 121.223 0.291 0.000 2.156 126 L HA -0.173 4.167 4.340 0.000 0.000 0.208 126 L C 2.718 179.708 176.870 0.200 0.000 1.095 126 L CA 0.632 55.640 54.840 0.280 0.000 0.770 126 L CB -0.356 41.804 42.059 0.167 0.000 0.914 126 L HN 0.307 nan 8.230 nan 0.000 0.439 127 Q N -0.888 118.994 119.800 0.137 0.000 2.079 127 Q HA -0.196 4.144 4.340 0.000 0.000 0.200 127 Q C 2.048 178.036 176.000 -0.021 0.000 0.974 127 Q CA 1.709 57.523 55.803 0.019 0.000 0.840 127 Q CB -0.457 28.246 28.738 -0.059 0.000 0.898 127 Q HN 0.530 nan 8.270 nan 0.000 0.430 128 W N 0.619 121.907 121.300 -0.019 0.000 2.358 128 W HA -0.171 4.489 4.660 -0.000 0.000 0.303 128 W C 2.417 178.914 176.519 -0.037 0.000 1.208 128 W CA 1.352 58.654 57.345 -0.073 0.000 1.274 128 W CB -0.615 28.770 29.460 -0.127 0.000 1.138 128 W HN 0.406 nan 8.180 nan 0.000 0.515 129 H N 0.653 119.823 119.070 0.166 0.000 2.290 129 H HA -0.211 4.345 4.556 0.000 0.000 0.298 129 H C 2.037 177.412 175.328 0.079 0.000 1.087 129 H CA 2.283 58.392 56.048 0.102 0.000 1.291 129 H CB -0.427 29.419 29.762 0.141 0.000 1.369 129 H HN 0.253 nan 8.280 nan 0.000 0.492 130 E N 0.405 120.734 120.200 0.215 0.000 2.049 130 E HA -0.225 4.125 4.350 0.000 0.000 0.198 130 E C 2.181 178.788 176.600 0.010 0.000 1.007 130 E CA 1.613 58.082 56.400 0.116 0.000 0.809 130 E CB 0.101 29.846 29.700 0.074 0.000 0.749 130 E HN 0.226 nan 8.360 nan 0.000 0.450 131 K N 0.257 120.635 120.400 -0.035 0.000 2.057 131 K HA -0.045 4.275 4.320 0.000 0.000 0.206 131 K C 1.864 178.436 176.600 -0.047 0.000 1.050 131 K CA 1.266 57.507 56.287 -0.077 0.000 0.935 131 K CB -0.416 31.974 32.500 -0.183 0.000 0.715 131 K HN 0.244 nan 8.250 nan 0.000 0.439 132 A N 0.589 123.396 122.820 -0.023 0.000 1.902 132 A HA -0.150 4.170 4.320 0.000 0.000 0.217 132 A C 2.078 179.622 177.584 -0.066 0.000 1.181 132 A CA 1.420 53.445 52.037 -0.021 0.000 0.623 132 A CB -0.639 18.359 19.000 -0.003 0.000 0.818 132 A HN 0.262 nan 8.150 nan 0.000 0.443 133 L N -0.178 120.969 121.223 -0.126 0.000 2.046 133 L HA -0.060 4.280 4.340 0.000 0.000 0.208 133 L C 2.649 179.502 176.870 -0.028 0.000 1.077 133 L CA 2.182 56.967 54.840 -0.093 0.000 0.747 133 L CB -0.821 41.189 42.059 -0.082 0.000 0.896 133 L HN 0.339 nan 8.230 nan 0.000 0.432 134 A N -0.680 122.128 122.820 -0.021 0.000 1.978 134 A HA -0.105 4.215 4.320 0.000 0.000 0.220 134 A C 2.390 179.967 177.584 -0.011 0.000 1.170 134 A CA 1.903 53.933 52.037 -0.011 0.000 0.636 134 A CB -0.997 17.993 19.000 -0.017 0.000 0.810 134 A HN 0.588 nan 8.150 nan 0.000 0.448 135 A N -1.264 121.548 122.820 -0.015 0.000 1.903 135 A HA 0.333 4.653 4.320 0.000 0.000 0.213 135 A C 2.188 179.771 177.584 -0.002 0.000 1.185 135 A CA 1.495 53.528 52.037 -0.007 0.000 0.628 135 A CB -0.780 18.218 19.000 -0.004 0.000 0.830 135 A HN 0.762 nan 8.150 nan 0.000 0.446 136 G N -1.593 107.205 108.800 -0.004 0.000 3.126 136 G HA2 0.459 4.419 3.960 0.000 0.000 0.224 136 G HA3 0.459 4.419 3.960 0.000 0.000 0.224 136 G C 0.906 175.808 174.900 0.003 0.000 1.142 136 G CA 0.616 45.717 45.100 0.001 0.000 0.759 136 G HN 1.541 nan 8.290 nan 0.000 0.550 137 G N -0.718 108.084 108.800 0.002 0.000 2.877 137 G HA2 -0.157 3.803 3.960 0.000 0.000 0.279 137 G HA3 -0.157 3.803 3.960 0.000 0.000 0.279 137 G C 0.987 175.898 174.900 0.019 0.000 1.431 137 G CA -0.068 45.038 45.100 0.011 0.000 0.883 137 G HN 0.872 nan 8.290 nan 0.000 0.547 138 V N 1.406 121.338 119.914 0.029 0.000 2.720 138 V HA 0.058 4.178 4.120 0.000 0.000 0.256 138 V C 2.810 178.923 176.094 0.031 0.000 1.082 138 V CA 3.195 65.521 62.300 0.043 0.000 1.101 138 V CB -0.949 30.900 31.823 0.044 0.000 0.693 138 V HN 1.861 nan 8.190 nan 0.000 0.479 139 G N -0.088 108.723 108.800 0.019 0.000 2.450 139 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 139 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 139 G C 1.799 176.705 174.900 0.010 0.000 1.130 139 G CA 1.360 46.466 45.100 0.010 0.000 0.760 139 G HN 0.753 nan 8.290 nan 0.000 0.557 140 S N 0.337 116.047 115.700 0.016 0.000 2.402 140 S HA 0.032 4.502 4.470 0.000 0.000 0.229 140 S C 2.274 176.893 174.600 0.032 0.000 1.021 140 S CA 0.911 59.123 58.200 0.020 0.000 0.974 140 S CB -0.261 62.951 63.200 0.019 0.000 0.800 140 S HN 0.371 nan 8.310 nan 0.000 0.484 141 I N 1.256 121.857 120.570 0.051 0.000 2.333 141 I HA -0.075 4.095 4.170 0.000 0.000 0.246 141 I C 2.420 178.520 176.117 -0.029 0.000 1.106 141 I CA 0.642 61.973 61.300 0.052 0.000 1.411 141 I CB -0.503 37.577 38.000 0.134 0.000 1.082 141 I HN 0.169 nan 8.210 nan 0.000 0.420 142 V N 1.166 121.074 119.914 -0.011 0.000 2.317 142 V HA -0.328 3.792 4.120 0.000 0.000 0.251 142 V C 2.462 178.531 176.094 -0.041 0.000 1.065 142 V CA 1.997 64.280 62.300 -0.028 0.000 1.049 142 V CB -0.787 31.027 31.823 -0.014 0.000 0.651 142 V HN 0.402 nan 8.190 nan 0.000 0.450 143 R N -0.899 119.583 120.500 -0.031 0.000 2.276 143 R HA -0.006 4.334 4.340 0.000 0.000 0.203 143 R C 2.030 178.298 176.300 -0.053 0.000 1.017 143 R CA 0.613 56.692 56.100 -0.035 0.000 1.010 143 R CB -0.152 30.136 30.300 -0.020 0.000 0.900 143 R HN 0.436 nan 8.270 nan 0.000 0.469 144 V N 1.178 121.047 119.914 -0.076 0.000 2.379 144 V HA -0.193 3.927 4.120 0.000 0.000 0.245 144 V C 2.221 178.237 176.094 -0.131 0.000 1.044 144 V CA 1.467 63.695 62.300 -0.119 0.000 1.036 144 V CB -0.324 31.366 31.823 -0.221 0.000 0.664 144 V HN 0.278 nan 8.190 nan 0.000 0.453 145 L N -0.097 121.046 121.223 -0.133 0.000 2.046 145 L HA -0.137 4.203 4.340 0.000 0.000 0.208 145 L C 2.099 178.923 176.870 -0.077 0.000 1.077 145 L CA 1.845 56.619 54.840 -0.111 0.000 0.747 145 L CB -0.819 41.182 42.059 -0.098 0.000 0.896 145 L HN 0.325 nan 8.230 nan 0.000 0.432 146 T N -0.308 114.209 114.554 -0.062 0.000 3.145 146 T HA 0.337 4.687 4.350 0.000 0.000 0.255 146 T C 0.623 175.298 174.700 -0.042 0.000 1.039 146 T CA -0.097 61.972 62.100 -0.051 0.000 0.928 146 T CB 0.090 68.930 68.868 -0.046 0.000 1.029 146 T HN 0.256 nan 8.240 nan 0.000 0.554 147 A N 1.672 124.465 122.820 -0.045 0.000 2.488 147 A HA 0.320 4.640 4.320 0.000 0.000 0.249 147 A C 1.395 178.964 177.584 -0.025 0.000 1.083 147 A CA -0.220 51.795 52.037 -0.036 0.000 0.768 147 A CB 0.401 19.372 19.000 -0.049 0.000 1.017 147 A HN 0.135 nan 8.150 nan 0.000 0.496 148 R N 1.211 121.707 120.500 -0.007 0.000 2.156 148 R HA 0.062 4.402 4.340 0.000 0.000 0.207 148 R C -0.368 175.936 176.300 0.006 0.000 1.040 148 R CA 0.891 56.999 56.100 0.014 0.000 1.013 148 R CB -0.263 30.067 30.300 0.050 0.000 0.931 148 R HN 0.636 nan 8.270 nan 0.000 0.465 149 K N 0.556 120.953 120.400 -0.005 0.000 2.316 149 K HA 0.294 4.614 4.320 0.000 0.000 0.267 149 K C -0.386 176.194 176.600 -0.034 0.000 1.025 149 K CA -0.115 56.164 56.287 -0.013 0.000 0.896 149 K CB 2.154 34.649 32.500 -0.009 0.000 1.124 149 K HN -0.196 nan 8.250 nan 0.000 0.451 150 T N 0.570 115.098 114.554 -0.044 0.000 2.838 150 T HA 0.519 4.869 4.350 0.000 0.000 0.292 150 T C -0.385 174.259 174.700 -0.094 0.000 1.113 150 T CA -0.797 61.256 62.100 -0.078 0.000 1.008 150 T CB 0.841 69.665 68.868 -0.074 0.000 1.259 150 T HN 0.309 nan 8.240 nan 0.000 0.520 151 V N 0.000 119.813 119.914 -0.169 0.000 2.409 151 V HA 0.000 4.120 4.120 0.000 0.000 0.244 151 V CA 0.000 62.184 62.300 -0.193 0.000 1.235 151 V CB 0.000 31.506 31.823 -0.529 0.000 1.184 151 V HN 0.000 nan 8.190 nan 0.000 0.556