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 3h51_1_A DATA FIRST_RESID 21 DATA SEQUENCE GVXHYTDKAA LPADGEAREV AALFDTWNAA LATGNPHKVA DLYAPDGVLL DATA SEQUENCE PTVSNEVRAS REQIENYFEX FLTKKPKGVI NYRTVRLLDD DSAVDAGVYT DATA SEQUENCE FTLTDKNGKK SDVQARYTFV YEKRDGKWLI INHHSSAXPE VD 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 21 G C 0.000 174.867 174.900 -0.055 0.000 0.946 21 G CA 0.000 45.064 45.100 -0.059 0.000 0.502 25 Y N 1.048 121.250 120.300 -0.163 0.000 2.334 25 Y HA 0.321 4.875 4.550 0.006 0.000 0.336 25 Y C 0.913 176.672 175.900 -0.235 0.000 0.960 25 Y CA 0.061 58.057 58.100 -0.174 0.000 1.164 25 Y CB 2.347 40.781 38.460 -0.043 0.000 1.155 25 Y HN 0.874 nan 8.280 nan 0.000 0.478 26 T N -2.635 111.814 114.554 -0.176 0.000 3.010 26 T HA 0.147 4.501 4.350 0.006 0.000 0.257 26 T C 0.098 174.783 174.700 -0.025 0.000 1.020 26 T CA 0.031 62.027 62.100 -0.174 0.000 0.938 26 T CB 0.244 68.952 68.868 -0.266 0.000 1.049 26 T HN 0.428 nan 8.240 nan 0.000 0.522 27 D N 0.839 121.253 120.400 0.022 0.000 2.569 27 D HA 0.579 5.223 4.640 0.006 0.000 0.266 27 D C -0.959 175.374 176.300 0.054 0.000 1.164 27 D CA -0.666 53.355 54.000 0.036 0.000 1.071 27 D CB 1.621 42.441 40.800 0.034 0.000 1.183 27 D HN -0.138 nan 8.370 nan 0.000 0.613 28 K N 0.167 120.593 120.400 0.043 0.000 2.274 28 K HA 0.707 5.030 4.320 0.006 0.000 0.262 28 K C -0.611 176.007 176.600 0.030 0.000 0.961 28 K CA -0.638 55.673 56.287 0.041 0.000 0.833 28 K CB 1.596 34.119 32.500 0.038 0.000 1.102 28 K HN 0.397 nan 8.250 nan 0.000 0.436 29 A N 1.797 124.631 122.820 0.024 0.000 2.407 29 A HA 0.514 4.838 4.320 0.006 0.000 0.248 29 A C -0.074 177.507 177.584 -0.004 0.000 1.082 29 A CA -0.202 51.836 52.037 0.001 0.000 0.785 29 A CB 0.128 19.118 19.000 -0.017 0.000 1.020 29 A HN 0.738 nan 8.150 nan 0.000 0.489 30 A N 2.230 125.040 122.820 -0.018 0.000 2.475 30 A HA 0.438 4.762 4.320 0.006 0.000 0.293 30 A C 0.230 177.800 177.584 -0.023 0.000 1.252 30 A CA -0.322 51.705 52.037 -0.017 0.000 0.920 30 A CB -0.759 18.227 19.000 -0.023 0.000 1.125 30 A HN 1.211 nan 8.150 nan 0.000 0.528 31 L N 5.383 126.600 121.223 -0.010 0.000 2.667 31 L HA 0.154 4.498 4.340 0.006 0.000 0.278 31 L C -1.841 175.017 176.870 -0.020 0.000 1.217 31 L CA -0.467 54.366 54.840 -0.011 0.000 0.935 31 L CB -0.001 42.061 42.059 0.004 0.000 1.193 31 L HN 0.469 nan 8.230 nan 0.000 0.493 32 P HA 0.154 nan 4.420 nan 0.000 0.272 32 P C 0.063 177.348 177.300 -0.025 0.000 1.230 32 P CA -0.035 63.045 63.100 -0.033 0.000 0.788 32 P CB 0.823 32.498 31.700 -0.041 0.000 0.949 33 A N 0.776 123.583 122.820 -0.022 0.000 1.908 33 A HA 0.178 4.501 4.320 0.006 0.000 0.218 33 A C 1.043 178.618 177.584 -0.014 0.000 1.181 33 A CA 2.303 54.331 52.037 -0.016 0.000 0.627 33 A CB -1.516 17.475 19.000 -0.015 0.000 0.818 33 A HN 0.791 nan 8.150 nan 0.000 0.445 34 D N -4.863 115.527 120.400 -0.016 0.000 2.755 34 D HA 0.595 5.239 4.640 0.006 0.000 0.277 34 D C 0.323 176.616 176.300 -0.012 0.000 1.261 34 D CA 0.305 54.297 54.000 -0.012 0.000 0.759 34 D CB -0.234 40.562 40.800 -0.008 0.000 1.279 34 D HN 1.909 nan 8.370 nan 0.000 0.420 35 G N -0.750 108.046 108.800 -0.006 0.000 2.627 35 G HA2 -0.051 3.913 3.960 0.006 0.000 0.214 35 G HA3 -0.051 3.913 3.960 0.006 0.000 0.214 35 G C 0.799 175.699 174.900 0.001 0.000 1.331 35 G CA 0.646 45.746 45.100 0.000 0.000 0.891 35 G HN 0.828 nan 8.290 nan 0.000 0.539 36 E N -0.306 119.901 120.200 0.013 0.000 2.058 36 E HA -0.173 4.181 4.350 0.006 0.000 0.194 36 E C 3.040 179.622 176.600 -0.030 0.000 0.997 36 E CA 2.210 58.624 56.400 0.023 0.000 0.801 36 E CB -0.576 29.156 29.700 0.054 0.000 0.746 36 E HN 0.975 nan 8.360 nan 0.000 0.450 37 A N 1.373 124.173 122.820 -0.034 0.000 1.908 37 A HA -0.242 4.082 4.320 0.006 0.000 0.218 37 A C 2.210 179.747 177.584 -0.078 0.000 1.181 37 A CA 1.954 53.955 52.037 -0.059 0.000 0.627 37 A CB -0.583 18.390 19.000 -0.044 0.000 0.818 37 A HN 0.194 nan 8.150 nan 0.000 0.445 38 R N -0.218 120.247 120.500 -0.058 0.000 2.081 38 R HA -0.174 4.170 4.340 0.006 0.000 0.235 38 R C 2.197 178.444 176.300 -0.088 0.000 1.131 38 R CA 1.771 57.835 56.100 -0.060 0.000 0.960 38 R CB -0.313 29.965 30.300 -0.036 0.000 0.856 38 R HN 0.725 nan 8.270 nan 0.000 0.436 39 E N -0.128 120.017 120.200 -0.091 0.000 2.077 39 E HA -0.157 4.197 4.350 0.006 0.000 0.193 39 E C 1.828 178.248 176.600 -0.300 0.000 0.989 39 E CA 1.553 57.879 56.400 -0.123 0.000 0.800 39 E CB 0.105 29.785 29.700 -0.032 0.000 0.746 39 E HN 0.244 nan 8.360 nan 0.000 0.452 40 V N 1.382 121.075 119.914 -0.368 0.000 2.295 40 V HA -0.264 3.860 4.120 0.006 0.000 0.246 40 V C 2.531 178.386 176.094 -0.397 0.000 1.049 40 V CA 1.827 63.781 62.300 -0.577 0.000 1.024 40 V CB -0.858 30.689 31.823 -0.459 0.000 0.648 40 V HN 0.460 nan 8.190 nan 0.000 0.447 41 A N 0.072 122.770 122.820 -0.203 0.000 1.940 41 A HA -0.164 4.160 4.320 0.006 0.000 0.219 41 A C 2.381 179.912 177.584 -0.088 0.000 1.176 41 A CA 2.114 54.088 52.037 -0.105 0.000 0.631 41 A CB -0.753 18.213 19.000 -0.057 0.000 0.814 41 A HN 0.608 nan 8.150 nan 0.000 0.446 42 A N -0.388 122.354 122.820 -0.130 0.000 2.070 42 A HA 0.024 4.348 4.320 0.006 0.000 0.220 42 A C 2.062 179.562 177.584 -0.140 0.000 1.159 42 A CA 1.276 53.255 52.037 -0.097 0.000 0.656 42 A CB -0.554 18.390 19.000 -0.092 0.000 0.800 42 A HN 0.500 nan 8.150 nan 0.000 0.453 43 L N -1.968 119.085 121.223 -0.284 0.000 2.079 43 L HA -0.187 4.157 4.340 0.006 0.000 0.210 43 L C 2.427 179.160 176.870 -0.228 0.000 1.081 43 L CA 1.635 56.260 54.840 -0.359 0.000 0.752 43 L CB -0.597 40.970 42.059 -0.821 0.000 0.896 43 L HN 0.534 nan 8.230 nan 0.000 0.433 44 F N 1.378 121.144 119.950 -0.306 0.000 2.126 44 F HA -0.264 4.267 4.527 0.006 0.000 0.299 44 F C 2.208 178.010 175.800 0.004 0.000 1.096 44 F CA 1.771 59.629 58.000 -0.236 0.000 1.255 44 F CB -0.272 38.581 39.000 -0.246 0.000 0.997 44 F HN 0.136 nan 8.300 nan 0.000 0.479 45 D N -0.273 120.071 120.400 -0.093 0.000 2.123 45 D HA -0.170 4.474 4.640 0.006 0.000 0.196 45 D C 2.285 178.486 176.300 -0.165 0.000 0.992 45 D CA 2.068 55.990 54.000 -0.130 0.000 0.833 45 D CB -0.830 39.967 40.800 -0.005 0.000 0.954 45 D HN 0.307 nan 8.370 nan 0.000 0.455 46 T N 0.068 114.551 114.554 -0.118 0.000 2.720 46 T HA -0.195 4.159 4.350 0.006 0.000 0.268 46 T C 1.583 176.238 174.700 -0.075 0.000 1.037 46 T CA 1.228 63.277 62.100 -0.085 0.000 1.144 46 T CB -0.432 68.398 68.868 -0.063 0.000 0.864 46 T HN 0.320 nan 8.240 nan 0.000 0.444 47 W N 2.370 123.485 121.300 -0.308 0.000 2.355 47 W HA -0.118 4.545 4.660 0.005 0.000 0.309 47 W C 2.231 178.588 176.519 -0.270 0.000 1.206 47 W CA 1.139 58.319 57.345 -0.275 0.000 1.284 47 W CB -0.593 28.667 29.460 -0.333 0.000 1.145 47 W HN 0.152 nan 8.180 nan 0.000 0.502 48 N N 0.465 118.986 118.700 -0.297 0.000 2.104 48 N HA -0.189 4.555 4.740 0.006 0.000 0.190 48 N C 1.753 177.106 175.510 -0.262 0.000 1.024 48 N CA 2.444 55.282 53.050 -0.354 0.000 0.853 48 N CB -0.834 37.382 38.487 -0.452 0.000 1.008 48 N HN 0.187 nan 8.380 nan 0.000 0.424 49 A N 0.189 122.885 122.820 -0.208 0.000 1.933 49 A HA 0.064 4.388 4.320 0.006 0.000 0.218 49 A C 2.341 179.820 177.584 -0.175 0.000 1.175 49 A CA 1.870 53.816 52.037 -0.151 0.000 0.628 49 A CB -1.133 17.804 19.000 -0.106 0.000 0.814 49 A HN 0.410 nan 8.150 nan 0.000 0.444 50 A N 0.058 122.746 122.820 -0.220 0.000 1.877 50 A HA -0.076 4.248 4.320 0.006 0.000 0.216 50 A C 2.142 179.544 177.584 -0.304 0.000 1.186 50 A CA 1.482 53.377 52.037 -0.238 0.000 0.620 50 A CB -0.692 18.156 19.000 -0.253 0.000 0.822 50 A HN 0.485 nan 8.150 nan 0.000 0.443 51 L N -0.700 120.262 121.223 -0.436 0.000 1.997 51 L HA -0.317 4.027 4.340 0.006 0.000 0.216 51 L C 3.072 179.798 176.870 -0.239 0.000 1.074 51 L CA 1.539 56.156 54.840 -0.373 0.000 0.763 51 L CB -0.819 41.005 42.059 -0.392 0.000 0.890 51 L HN 0.466 nan 8.230 nan 0.000 0.434 52 A N 0.128 122.834 122.820 -0.191 0.000 2.024 52 A HA -0.227 4.097 4.320 0.006 0.000 0.220 52 A C 2.376 179.890 177.584 -0.117 0.000 1.164 52 A CA 2.185 54.143 52.037 -0.133 0.000 0.643 52 A CB -0.949 17.990 19.000 -0.101 0.000 0.806 52 A HN 0.616 nan 8.150 nan 0.000 0.451 53 T N -3.774 110.706 114.554 -0.123 0.000 2.881 53 T HA 0.222 4.576 4.350 0.006 0.000 0.270 53 T C 1.722 176.361 174.700 -0.101 0.000 1.068 53 T CA 1.388 63.429 62.100 -0.099 0.000 1.131 53 T CB -0.656 68.157 68.868 -0.092 0.000 0.871 53 T HN 1.756 nan 8.240 nan 0.000 0.479 54 G N 1.425 110.151 108.800 -0.124 0.000 2.189 54 G HA2 -0.285 3.679 3.960 0.006 0.000 0.267 54 G HA3 -0.285 3.679 3.960 0.006 0.000 0.267 54 G C 0.038 174.869 174.900 -0.115 0.000 0.975 54 G CA 0.182 45.211 45.100 -0.120 0.000 0.644 54 G HN 0.809 nan 8.290 nan 0.000 0.537 55 N N 0.825 119.454 118.700 -0.118 0.000 2.462 55 N HA 0.458 5.202 4.740 0.006 0.000 0.242 55 N C -0.943 174.489 175.510 -0.130 0.000 1.010 55 N CA -2.207 50.764 53.050 -0.133 0.000 0.939 55 N CB 1.758 40.187 38.487 -0.095 0.000 1.127 55 N HN -0.001 nan 8.380 nan 0.000 0.509 56 P HA -0.097 nan 4.420 nan 0.000 0.220 56 P C 0.606 177.930 177.300 0.040 0.000 1.148 56 P CA 1.370 64.449 63.100 -0.035 0.000 0.803 56 P CB 0.185 31.897 31.700 0.021 0.000 0.782 57 H N -0.096 118.988 119.070 0.023 0.000 2.352 57 H HA -0.058 4.502 4.556 0.007 0.000 0.299 57 H C 1.852 177.191 175.328 0.017 0.000 1.097 57 H CA 0.984 57.050 56.048 0.030 0.000 1.311 57 H CB -0.159 29.616 29.762 0.023 0.000 1.377 57 H HN 0.142 nan 8.280 nan 0.000 0.504 58 K N 0.360 120.822 120.400 0.103 0.000 2.288 58 K HA -0.046 4.278 4.320 0.006 0.000 0.201 58 K C 2.014 178.604 176.600 -0.017 0.000 1.048 58 K CA 0.567 56.875 56.287 0.034 0.000 0.956 58 K CB 0.385 32.879 32.500 -0.010 0.000 0.746 58 K HN 0.084 nan 8.250 nan 0.000 0.461 59 V N 1.013 120.873 119.914 -0.090 0.000 2.302 59 V HA -0.166 3.958 4.120 0.006 0.000 0.243 59 V C 2.298 178.457 176.094 0.109 0.000 1.036 59 V CA 1.904 64.089 62.300 -0.191 0.000 1.020 59 V CB -0.632 30.787 31.823 -0.674 0.000 0.657 59 V HN 0.286 nan 8.190 nan 0.000 0.453 60 A N 0.118 123.019 122.820 0.136 0.000 1.986 60 A HA -0.304 4.020 4.320 0.006 0.000 0.220 60 A C 1.891 179.675 177.584 0.333 0.000 1.171 60 A CA 2.161 54.368 52.037 0.284 0.000 0.640 60 A CB -0.747 18.379 19.000 0.210 0.000 0.811 60 A HN 0.548 nan 8.150 nan 0.000 0.451 61 D N -0.158 120.372 120.400 0.216 0.000 2.265 61 D HA -0.106 4.538 4.640 0.006 0.000 0.208 61 D C 1.563 177.978 176.300 0.192 0.000 0.977 61 D CA 0.858 54.961 54.000 0.172 0.000 0.871 61 D CB -0.231 40.635 40.800 0.109 0.000 0.925 61 D HN 0.527 nan 8.370 nan 0.000 0.485 62 L N -0.681 120.684 121.223 0.236 0.000 2.554 62 L HA 0.007 4.351 4.340 0.006 0.000 0.226 62 L C 0.037 176.966 176.870 0.097 0.000 1.137 62 L CA 0.109 55.046 54.840 0.163 0.000 0.863 62 L CB -0.087 42.067 42.059 0.158 0.000 0.985 62 L HN -0.056 nan 8.230 nan 0.000 0.451 63 Y N 0.281 120.719 120.300 0.230 0.000 2.323 63 Y HA 0.515 5.069 4.550 0.006 0.000 0.331 63 Y C 0.786 176.792 175.900 0.176 0.000 1.092 63 Y CA -1.247 56.991 58.100 0.230 0.000 1.150 63 Y CB 0.843 39.456 38.460 0.256 0.000 1.200 63 Y HN -0.085 nan 8.280 nan 0.000 0.472 64 A N 4.885 127.875 122.820 0.283 0.000 2.520 64 A HA 0.146 4.470 4.320 0.006 0.000 0.235 64 A C -1.520 176.182 177.584 0.197 0.000 1.065 64 A CA -0.986 51.173 52.037 0.204 0.000 0.764 64 A CB -0.185 18.916 19.000 0.170 0.000 1.002 64 A HN 0.686 nan 8.150 nan 0.000 0.502 65 P HA -0.160 nan 4.420 nan 0.000 0.217 65 P C 0.373 177.737 177.300 0.106 0.000 1.148 65 P CA 1.809 64.978 63.100 0.115 0.000 0.828 65 P CB 0.029 31.779 31.700 0.083 0.000 0.783 66 D N -1.621 118.842 120.400 0.105 0.000 2.427 66 D HA 0.134 4.778 4.640 0.006 0.000 0.224 66 D C 0.881 177.249 176.300 0.114 0.000 1.157 66 D CA -0.399 53.656 54.000 0.092 0.000 0.828 66 D CB -0.874 39.968 40.800 0.071 0.000 0.974 66 D HN -0.048 nan 8.370 nan 0.000 0.498 67 G N -0.142 108.757 108.800 0.164 0.000 2.554 67 G HA2 0.390 4.354 3.960 0.006 0.000 0.238 67 G HA3 0.390 4.354 3.960 0.006 0.000 0.238 67 G C -0.324 174.673 174.900 0.161 0.000 1.259 67 G CA -0.286 44.943 45.100 0.216 0.000 0.843 67 G HN 0.137 nan 8.290 nan 0.000 0.582 68 V N 2.221 122.228 119.914 0.154 0.000 2.483 68 V HA 0.394 4.518 4.120 0.006 0.000 0.297 68 V C -0.468 175.671 176.094 0.075 0.000 1.027 68 V CA -0.755 61.587 62.300 0.071 0.000 0.855 68 V CB 1.388 33.228 31.823 0.028 0.000 0.995 68 V HN 0.692 nan 8.190 nan 0.000 0.424 69 L N 6.716 127.929 121.223 -0.017 0.000 2.313 69 L HA 0.716 5.059 4.340 0.006 0.000 0.283 69 L C -0.955 175.749 176.870 -0.276 0.000 1.013 69 L CA -0.080 54.691 54.840 -0.115 0.000 0.816 69 L CB 1.402 43.349 42.059 -0.187 0.000 1.236 69 L HN 0.578 nan 8.230 nan 0.000 0.419 70 L N 8.115 129.119 121.223 -0.365 0.000 2.408 70 L HA 0.548 4.891 4.340 0.006 0.000 0.257 70 L C -2.205 174.367 176.870 -0.498 0.000 1.053 70 L CA -1.147 53.411 54.840 -0.470 0.000 0.922 70 L CB 0.906 42.545 42.059 -0.699 0.000 1.261 70 L HN 0.492 nan 8.230 nan 0.000 0.458 71 P HA 0.249 nan 4.420 nan 0.000 0.278 71 P C 0.415 177.493 177.300 -0.370 0.000 1.258 71 P CA -0.420 62.260 63.100 -0.699 0.000 0.811 71 P CB 1.222 32.053 31.700 -1.448 0.000 1.063 72 T N 0.144 114.548 114.554 -0.250 0.000 2.684 72 T HA -0.101 4.253 4.350 0.006 0.000 0.267 72 T C 1.364 176.062 174.700 -0.004 0.000 1.036 72 T CA 2.198 64.267 62.100 -0.052 0.000 1.148 72 T CB -0.700 68.173 68.868 0.008 0.000 0.863 72 T HN 0.481 nan 8.240 nan 0.000 0.436 73 V N -1.877 118.071 119.914 0.058 0.000 3.319 73 V HA 0.568 4.692 4.120 0.006 0.000 0.317 73 V C 0.240 176.383 176.094 0.082 0.000 1.411 73 V CA -0.507 61.839 62.300 0.077 0.000 1.112 73 V CB 0.305 32.171 31.823 0.071 0.000 1.031 73 V HN 0.221 nan 8.190 nan 0.000 0.448 74 S N 0.596 116.333 115.700 0.061 0.000 2.521 74 S HA 0.525 4.999 4.470 0.006 0.000 0.295 74 S C 0.499 175.070 174.600 -0.048 0.000 1.098 74 S CA -0.508 57.709 58.200 0.029 0.000 0.999 74 S CB 1.745 64.998 63.200 0.088 0.000 1.034 74 S HN 0.355 nan 8.310 nan 0.000 0.483 75 N N 2.165 120.844 118.700 -0.036 0.000 2.396 75 N HA -0.016 4.728 4.740 0.006 0.000 0.180 75 N C 0.319 175.785 175.510 -0.072 0.000 1.028 75 N CA 0.479 53.497 53.050 -0.053 0.000 0.893 75 N CB -0.011 38.455 38.487 -0.034 0.000 0.967 75 N HN 0.754 nan 8.380 nan 0.000 0.440 76 E N 1.297 121.459 120.200 -0.064 0.000 2.129 76 E HA 0.119 4.473 4.350 0.006 0.000 0.283 76 E C -0.663 175.870 176.600 -0.112 0.000 1.080 76 E CA -0.303 56.057 56.400 -0.066 0.000 0.867 76 E CB 0.641 30.319 29.700 -0.038 0.000 1.056 76 E HN -0.183 nan 8.360 nan 0.000 0.404 77 V N 5.885 125.731 119.914 -0.115 0.000 2.572 77 V HA 0.089 4.213 4.120 0.006 0.000 0.291 77 V C 0.372 176.400 176.094 -0.111 0.000 1.039 77 V CA -0.018 62.197 62.300 -0.142 0.000 1.055 77 V CB 0.738 32.488 31.823 -0.122 0.000 0.969 77 V HN 0.601 nan 8.190 nan 0.000 0.482 78 R N 4.392 124.812 120.500 -0.134 0.000 2.265 78 R HA 0.624 4.968 4.340 0.006 0.000 0.328 78 R C 0.217 176.483 176.300 -0.056 0.000 0.969 78 R CA -0.371 55.672 56.100 -0.094 0.000 0.832 78 R CB 1.082 31.304 30.300 -0.130 0.000 1.139 78 R HN 0.762 nan 8.270 nan 0.000 0.457 79 A N 0.987 123.792 122.820 -0.024 0.000 2.610 79 A HA 0.235 4.559 4.320 0.006 0.000 0.291 79 A C -0.001 177.596 177.584 0.022 0.000 1.116 79 A CA -0.205 51.834 52.037 0.003 0.000 0.963 79 A CB 0.266 19.266 19.000 -0.001 0.000 1.220 79 A HN 0.649 nan 8.150 nan 0.000 0.530 80 S N -1.657 114.056 115.700 0.022 0.000 2.627 80 S HA 0.535 5.009 4.470 0.006 0.000 0.283 80 S C 0.583 175.211 174.600 0.047 0.000 1.127 80 S CA -0.394 57.829 58.200 0.038 0.000 0.863 80 S CB 1.440 64.659 63.200 0.031 0.000 1.121 80 S HN 0.314 nan 8.310 nan 0.000 0.479 81 R N 0.432 120.970 120.500 0.064 0.000 2.105 81 R HA -0.123 4.221 4.340 0.006 0.000 0.239 81 R C 1.250 177.598 176.300 0.080 0.000 1.135 81 R CA 2.115 58.264 56.100 0.081 0.000 0.967 81 R CB -0.421 29.929 30.300 0.084 0.000 0.861 81 R HN 0.779 nan 8.270 nan 0.000 0.442 82 E N 0.344 120.582 120.200 0.065 0.000 2.106 82 E HA -0.159 4.194 4.350 0.006 0.000 0.192 82 E C 2.023 178.662 176.600 0.066 0.000 0.984 82 E CA 1.289 57.729 56.400 0.067 0.000 0.806 82 E CB -0.021 29.708 29.700 0.049 0.000 0.750 82 E HN 0.457 nan 8.360 nan 0.000 0.458 83 Q N -0.187 119.641 119.800 0.046 0.000 2.123 83 Q HA -0.025 4.318 4.340 0.006 0.000 0.199 83 Q C 2.215 178.240 176.000 0.041 0.000 0.966 83 Q CA 0.801 56.624 55.803 0.033 0.000 0.845 83 Q CB -0.029 28.713 28.738 0.007 0.000 0.907 83 Q HN 0.332 nan 8.270 nan 0.000 0.439 84 I N 0.927 121.520 120.570 0.037 0.000 2.142 84 I HA -0.288 3.886 4.170 0.006 0.000 0.240 84 I C 2.085 178.337 176.117 0.226 0.000 1.078 84 I CA 1.321 62.654 61.300 0.056 0.000 1.343 84 I CB -0.310 37.655 38.000 -0.059 0.000 1.046 84 I HN 0.226 nan 8.210 nan 0.000 0.405 85 E N 0.762 121.087 120.200 0.209 0.000 2.070 85 E HA -0.297 4.057 4.350 0.006 0.000 0.197 85 E C 1.989 178.707 176.600 0.196 0.000 1.004 85 E CA 1.557 58.102 56.400 0.242 0.000 0.805 85 E CB -0.383 29.443 29.700 0.211 0.000 0.744 85 E HN 0.475 nan 8.360 nan 0.000 0.451 86 N N 0.342 119.120 118.700 0.130 0.000 2.104 86 N HA -0.232 4.512 4.740 0.006 0.000 0.190 86 N C 1.904 177.451 175.510 0.061 0.000 1.024 86 N CA 1.296 54.394 53.050 0.080 0.000 0.853 86 N CB -0.224 38.298 38.487 0.058 0.000 1.008 86 N HN 0.203 nan 8.380 nan 0.000 0.424 87 Y N 0.417 120.672 120.300 -0.074 0.000 2.128 87 Y HA -0.161 4.392 4.550 0.006 0.000 0.284 87 Y C 1.870 177.656 175.900 -0.190 0.000 1.154 87 Y CA 1.787 59.763 58.100 -0.207 0.000 1.149 87 Y CB -0.638 37.571 38.460 -0.419 0.000 0.976 87 Y HN -0.010 nan 8.280 nan 0.000 0.505 88 F N 0.620 120.648 119.950 0.130 0.000 2.407 88 F HA 0.004 4.535 4.527 0.006 0.000 0.299 88 F C 1.465 177.253 175.800 -0.019 0.000 1.097 88 F CA 0.557 58.619 58.000 0.104 0.000 1.422 88 F CB -0.682 38.420 39.000 0.171 0.000 1.067 88 F HN 0.024 nan 8.300 nan 0.000 0.539 92 L N 1.096 122.207 121.223 -0.187 0.000 2.395 92 L HA -0.014 4.330 4.340 0.006 0.000 0.218 92 L C 2.212 178.941 176.870 -0.235 0.000 1.130 92 L CA 1.584 56.268 54.840 -0.260 0.000 0.826 92 L CB -0.736 41.261 42.059 -0.104 0.000 0.941 92 L HN 0.457 nan 8.230 nan 0.000 0.451 93 T N -3.149 111.296 114.554 -0.182 0.000 3.007 93 T HA -0.165 4.189 4.350 0.006 0.000 0.270 93 T C 1.528 176.134 174.700 -0.156 0.000 1.107 93 T CA 0.813 62.828 62.100 -0.142 0.000 1.118 93 T CB -0.193 68.612 68.868 -0.104 0.000 0.889 93 T HN 0.293 nan 8.240 nan 0.000 0.506 94 K N 0.456 120.721 120.400 -0.225 0.000 2.444 94 K HA 0.197 4.520 4.320 0.006 0.000 0.193 94 K C -0.020 176.448 176.600 -0.220 0.000 1.024 94 K CA -0.281 55.881 56.287 -0.209 0.000 1.077 94 K CB 0.116 32.478 32.500 -0.229 0.000 0.833 94 K HN 0.063 nan 8.250 nan 0.000 0.517 95 K N 0.607 120.863 120.400 -0.239 0.000 3.257 95 K HA -0.122 4.202 4.320 0.006 0.000 0.270 95 K C -2.753 173.730 176.600 -0.195 0.000 0.984 95 K CA 0.340 56.514 56.287 -0.190 0.000 0.739 95 K CB -1.780 30.653 32.500 -0.112 0.000 1.351 95 K HN 0.316 nan 8.250 nan 0.000 0.463 96 P HA 0.085 nan 4.420 nan 0.000 0.271 96 P C -0.620 176.684 177.300 0.006 0.000 1.216 96 P CA 0.101 63.057 63.100 -0.239 0.000 0.771 96 P CB 0.891 32.146 31.700 -0.741 0.000 0.864 97 K N 2.051 122.575 120.400 0.207 0.000 2.463 97 K HA 0.548 4.872 4.320 0.006 0.000 0.255 97 K C 0.244 177.052 176.600 0.347 0.000 0.942 97 K CA -0.523 55.891 56.287 0.212 0.000 0.814 97 K CB 2.717 35.286 32.500 0.114 0.000 1.122 97 K HN 0.592 nan 8.250 nan 0.000 0.425 98 G N 0.718 109.712 108.800 0.323 0.000 2.410 98 G HA2 0.613 4.577 3.960 0.006 0.000 0.330 98 G HA3 0.613 4.577 3.960 0.006 0.000 0.330 98 G C -1.034 173.983 174.900 0.195 0.000 1.142 98 G CA -0.496 44.627 45.100 0.038 0.000 0.902 98 G HN 0.250 nan 8.290 nan 0.000 0.491 99 V N 2.295 122.229 119.914 0.033 0.000 2.686 99 V HA 0.314 4.438 4.120 0.006 0.000 0.306 99 V C -0.617 175.461 176.094 -0.027 0.000 1.065 99 V CA -0.846 61.498 62.300 0.074 0.000 0.894 99 V CB 1.915 33.775 31.823 0.062 0.000 1.004 99 V HN 0.580 nan 8.190 nan 0.000 0.424 100 I N 3.913 124.435 120.570 -0.079 0.000 2.371 100 I HA 0.314 4.488 4.170 0.006 0.000 0.290 100 I C 0.849 176.975 176.117 0.015 0.000 1.028 100 I CA 0.413 61.649 61.300 -0.106 0.000 1.345 100 I CB 0.860 38.738 38.000 -0.204 0.000 1.407 100 I HN 0.719 nan 8.210 nan 0.000 0.501 101 N N 4.629 123.371 118.700 0.071 0.000 2.482 101 N HA 0.026 4.770 4.740 0.006 0.000 0.179 101 N C -0.473 175.115 175.510 0.131 0.000 1.039 101 N CA 0.195 53.306 53.050 0.101 0.000 0.884 101 N CB 0.435 39.005 38.487 0.138 0.000 1.113 101 N HN 0.618 nan 8.380 nan 0.000 0.440 102 Y N 0.764 121.016 120.300 -0.080 0.000 2.433 102 Y HA 0.459 5.013 4.550 0.006 0.000 0.337 102 Y C -1.412 174.399 175.900 -0.148 0.000 1.026 102 Y CA -1.182 56.832 58.100 -0.145 0.000 1.037 102 Y CB 1.285 39.522 38.460 -0.370 0.000 1.245 102 Y HN -0.269 nan 8.280 nan 0.000 0.443 103 R N 3.718 124.071 120.500 -0.245 0.000 2.628 103 R HA 0.633 4.977 4.340 0.006 0.000 0.288 103 R C -1.563 174.548 176.300 -0.316 0.000 0.980 103 R CA -0.505 55.498 56.100 -0.163 0.000 0.891 103 R CB 1.824 32.079 30.300 -0.074 0.000 1.188 103 R HN 0.810 nan 8.270 nan 0.000 0.450 104 T N -0.107 114.333 114.554 -0.190 0.000 2.841 104 T HA 0.569 4.923 4.350 0.006 0.000 0.283 104 T C -0.720 173.932 174.700 -0.080 0.000 1.000 104 T CA -0.700 61.311 62.100 -0.149 0.000 0.977 104 T CB 1.804 70.610 68.868 -0.103 0.000 0.979 104 T HN 0.190 nan 8.240 nan 0.000 0.446 105 V N 3.772 123.647 119.914 -0.065 0.000 2.487 105 V HA 0.668 4.792 4.120 0.006 0.000 0.298 105 V C -0.457 175.621 176.094 -0.028 0.000 1.028 105 V CA -0.921 61.357 62.300 -0.035 0.000 0.860 105 V CB 1.568 33.366 31.823 -0.042 0.000 0.991 105 V HN 0.827 nan 8.190 nan 0.000 0.427 106 R N 4.867 125.361 120.500 -0.010 0.000 2.513 106 R HA 0.630 4.974 4.340 0.006 0.000 0.301 106 R C -1.276 175.038 176.300 0.023 0.000 0.968 106 R CA -0.629 55.471 56.100 0.000 0.000 0.872 106 R CB 2.247 32.545 30.300 -0.003 0.000 1.177 106 R HN 0.599 nan 8.270 nan 0.000 0.444 107 L N 4.519 125.761 121.223 0.031 0.000 2.282 107 L HA 0.382 4.726 4.340 0.006 0.000 0.288 107 L C 1.111 178.021 176.870 0.066 0.000 1.033 107 L CA -0.322 54.554 54.840 0.061 0.000 0.807 107 L CB 1.119 43.213 42.059 0.058 0.000 1.209 107 L HN 0.435 nan 8.230 nan 0.000 0.423 108 L N 1.957 123.235 121.223 0.092 0.000 2.428 108 L HA 0.200 4.544 4.340 0.006 0.000 0.190 108 L C 1.601 178.517 176.870 0.077 0.000 1.255 108 L CA 1.214 56.101 54.840 0.077 0.000 0.848 108 L CB -0.458 41.651 42.059 0.084 0.000 1.088 108 L HN 0.793 nan 8.230 nan 0.000 0.500 109 D N -0.268 120.189 120.400 0.095 0.000 2.277 109 D HA 0.284 4.927 4.640 0.006 0.000 0.279 109 D C 1.066 177.415 176.300 0.080 0.000 1.197 109 D CA 0.513 54.556 54.000 0.073 0.000 1.037 109 D CB -0.748 40.089 40.800 0.062 0.000 1.128 109 D HN 0.397 nan 8.370 nan 0.000 0.531 110 D N -1.312 119.121 120.400 0.055 0.000 2.354 110 D HA 0.219 4.862 4.640 0.006 0.000 0.209 110 D C 0.578 176.905 176.300 0.044 0.000 1.015 110 D CA 0.915 54.950 54.000 0.057 0.000 0.867 110 D CB 0.021 40.830 40.800 0.014 0.000 0.933 110 D HN 0.311 nan 8.370 nan 0.000 0.520 111 D N -0.694 119.717 120.400 0.018 0.000 2.563 111 D HA 0.232 4.876 4.640 0.006 0.000 0.237 111 D C -0.220 176.131 176.300 0.086 0.000 1.282 111 D CA 0.348 54.276 54.000 -0.119 0.000 0.816 111 D CB 0.977 41.684 40.800 -0.155 0.000 1.066 111 D HN 0.407 nan 8.370 nan 0.000 0.501 112 S N -0.655 115.217 115.700 0.286 0.000 2.541 112 S HA 0.899 5.373 4.470 0.006 0.000 0.271 112 S C -0.923 173.890 174.600 0.355 0.000 1.133 112 S CA -0.787 57.652 58.200 0.398 0.000 0.876 112 S CB 2.623 65.957 63.200 0.223 0.000 1.105 112 S HN 0.040 nan 8.310 nan 0.000 0.470 113 A N 1.330 124.340 122.820 0.317 0.000 2.606 113 A HA 0.808 5.132 4.320 0.006 0.000 0.293 113 A C -1.495 176.174 177.584 0.142 0.000 1.082 113 A CA -0.795 51.338 52.037 0.160 0.000 0.685 113 A CB 1.612 20.618 19.000 0.010 0.000 1.284 113 A HN 1.371 nan 8.150 nan 0.000 0.408 114 V N 1.826 121.789 119.914 0.081 0.000 2.444 114 V HA 0.470 4.594 4.120 0.006 0.000 0.294 114 V C -1.131 174.997 176.094 0.057 0.000 1.022 114 V CA -0.501 61.826 62.300 0.045 0.000 0.850 114 V CB 1.680 33.505 31.823 0.004 0.000 0.992 114 V HN 0.882 nan 8.190 nan 0.000 0.426 115 D N 3.823 124.295 120.400 0.121 0.000 2.349 115 D HA 0.725 5.369 4.640 0.006 0.000 0.232 115 D C -0.389 175.995 176.300 0.140 0.000 1.071 115 D CA -0.008 54.100 54.000 0.179 0.000 0.832 115 D CB 1.825 42.827 40.800 0.336 0.000 1.086 115 D HN 0.811 nan 8.370 nan 0.000 0.504 116 A N 2.203 124.927 122.820 -0.161 0.000 2.486 116 A HA 0.892 5.215 4.320 0.006 0.000 0.300 116 A C 0.100 177.192 177.584 -0.821 0.000 1.048 116 A CA 0.059 51.734 52.037 -0.603 0.000 0.696 116 A CB 1.845 20.641 19.000 -0.341 0.000 1.278 116 A HN 0.722 nan 8.150 nan 0.000 0.405 117 G N -0.709 107.227 108.800 -1.440 0.000 2.552 117 G HA2 0.527 4.491 3.960 0.006 0.000 0.137 117 G HA3 0.527 4.491 3.960 0.006 0.000 0.137 117 G C -1.658 172.756 174.900 -0.809 0.000 1.135 117 G CA 0.356 45.001 45.100 -0.759 0.000 1.047 117 G HN 1.463 nan 8.290 nan 0.000 0.501 118 V N 1.752 121.446 119.914 -0.367 0.000 2.588 118 V HA 0.747 4.870 4.120 0.006 0.000 0.304 118 V C -0.974 175.210 176.094 0.150 0.000 1.042 118 V CA -0.700 61.486 62.300 -0.189 0.000 0.877 118 V CB 1.263 32.787 31.823 -0.498 0.000 0.996 118 V HN 1.067 nan 8.190 nan 0.000 0.425 119 Y N 1.135 121.502 120.300 0.111 0.000 2.634 119 Y HA 0.905 5.458 4.550 0.006 0.000 0.340 119 Y C -0.492 175.371 175.900 -0.062 0.000 1.058 119 Y CA -2.471 55.594 58.100 -0.059 0.000 1.081 119 Y CB 1.318 39.597 38.460 -0.303 0.000 1.295 119 Y HN 0.445 nan 8.280 nan 0.000 0.487 120 T N 2.641 117.190 114.554 -0.008 0.000 2.848 120 T HA 0.601 4.955 4.350 0.006 0.000 0.285 120 T C -1.419 173.160 174.700 -0.202 0.000 0.995 120 T CA -0.258 61.836 62.100 -0.011 0.000 0.970 120 T CB 0.553 69.472 68.868 0.085 0.000 0.976 120 T HN 0.376 nan 8.240 nan 0.000 0.441 121 F N 1.700 121.716 119.950 0.110 0.000 2.421 121 F HA 0.453 4.984 4.527 0.007 0.000 0.337 121 F C 1.077 176.942 175.800 0.108 0.000 1.105 121 F CA -0.702 57.369 58.000 0.120 0.000 1.049 121 F CB 1.572 40.677 39.000 0.175 0.000 1.139 121 F HN 0.342 nan 8.300 nan 0.000 0.479 122 T N 5.395 120.120 114.554 0.286 0.000 2.744 122 T HA 0.609 4.963 4.350 0.006 0.000 0.291 122 T C -0.212 174.573 174.700 0.142 0.000 0.957 122 T CA -0.432 61.774 62.100 0.176 0.000 1.002 122 T CB 0.248 69.188 68.868 0.120 0.000 0.919 122 T HN 0.281 nan 8.240 nan 0.000 0.468 123 L N 2.728 124.011 121.223 0.100 0.000 2.330 123 L HA 0.655 4.999 4.340 0.006 0.000 0.271 123 L C 0.280 177.156 176.870 0.010 0.000 1.013 123 L CA -0.910 53.947 54.840 0.029 0.000 0.816 123 L CB 1.947 44.028 42.059 0.037 0.000 1.287 123 L HN 0.499 nan 8.230 nan 0.000 0.435 124 T N 0.178 114.716 114.554 -0.027 0.000 2.812 124 T HA 0.314 4.668 4.350 0.006 0.000 0.282 124 T C -0.707 173.973 174.700 -0.033 0.000 0.990 124 T CA -0.755 61.331 62.100 -0.023 0.000 0.960 124 T CB 1.536 70.386 68.868 -0.030 0.000 0.948 124 T HN 0.675 nan 8.240 nan 0.000 0.438 125 D N 2.135 122.524 120.400 -0.020 0.000 2.451 125 D HA 0.341 4.985 4.640 0.006 0.000 0.259 125 D C 1.493 177.778 176.300 -0.025 0.000 1.201 125 D CA -0.578 53.409 54.000 -0.022 0.000 1.028 125 D CB 0.507 41.302 40.800 -0.009 0.000 1.095 125 D HN 0.439 nan 8.370 nan 0.000 0.539 126 K N -0.648 119.738 120.400 -0.024 0.000 2.113 126 K HA -0.168 4.156 4.320 0.006 0.000 0.208 126 K C 1.848 178.437 176.600 -0.019 0.000 1.047 126 K CA 2.260 58.532 56.287 -0.024 0.000 0.928 126 K CB -1.993 30.494 32.500 -0.022 0.000 0.716 126 K HN 0.781 nan 8.250 nan 0.000 0.446 127 N N -0.254 118.437 118.700 -0.014 0.000 2.295 127 N HA 0.410 5.154 4.740 0.006 0.000 0.221 127 N C 1.551 177.056 175.510 -0.009 0.000 1.129 127 N CA 0.864 53.908 53.050 -0.010 0.000 0.836 127 N CB -0.266 38.217 38.487 -0.007 0.000 1.040 127 N HN 1.261 nan 8.380 nan 0.000 0.494 128 G N -2.125 106.668 108.800 -0.011 0.000 2.179 128 G HA2 0.117 4.081 3.960 0.006 0.000 0.260 128 G HA3 0.117 4.081 3.960 0.006 0.000 0.260 128 G C 0.454 175.352 174.900 -0.003 0.000 0.977 128 G CA 0.795 45.890 45.100 -0.009 0.000 0.641 128 G HN 1.353 nan 8.290 nan 0.000 0.533 129 K N 0.739 121.139 120.400 -0.001 0.000 2.276 129 K HA 0.693 5.017 4.320 0.006 0.000 0.283 129 K C 0.463 177.069 176.600 0.010 0.000 1.044 129 K CA 0.249 56.540 56.287 0.006 0.000 0.944 129 K CB 0.427 32.931 32.500 0.007 0.000 1.012 129 K HN 0.573 nan 8.250 nan 0.000 0.472 130 K N 0.849 121.259 120.400 0.018 0.000 2.123 130 K HA 0.665 4.989 4.320 0.006 0.000 0.248 130 K C -0.338 176.285 176.600 0.039 0.000 0.969 130 K CA -0.675 55.628 56.287 0.027 0.000 0.882 130 K CB 1.777 34.295 32.500 0.030 0.000 1.080 130 K HN 0.850 nan 8.250 nan 0.000 0.441 131 S N 0.350 116.082 115.700 0.053 0.000 2.565 131 S HA 0.410 4.884 4.470 0.006 0.000 0.269 131 S C -1.712 172.945 174.600 0.096 0.000 1.153 131 S CA -1.122 57.119 58.200 0.067 0.000 0.835 131 S CB 1.763 65.000 63.200 0.062 0.000 1.122 131 S HN 0.423 nan 8.310 nan 0.000 0.462 132 D N 0.604 121.069 120.400 0.109 0.000 2.362 132 D HA 0.676 5.320 4.640 0.006 0.000 0.247 132 D C -1.066 175.331 176.300 0.160 0.000 1.050 132 D CA -0.293 53.792 54.000 0.142 0.000 0.839 132 D CB 1.986 42.863 40.800 0.127 0.000 1.283 132 D HN 0.469 nan 8.370 nan 0.000 0.477 133 V N 2.455 122.499 119.914 0.216 0.000 2.444 133 V HA 0.332 4.456 4.120 0.006 0.000 0.294 133 V C -0.112 176.141 176.094 0.265 0.000 1.022 133 V CA -0.864 61.575 62.300 0.231 0.000 0.850 133 V CB 1.692 33.667 31.823 0.252 0.000 0.992 133 V HN 0.412 nan 8.190 nan 0.000 0.426 134 Q N 2.980 122.918 119.800 0.229 0.000 2.235 134 Q HA 0.777 5.121 4.340 0.006 0.000 0.250 134 Q C -0.520 175.641 176.000 0.269 0.000 0.909 134 Q CA -0.259 55.689 55.803 0.242 0.000 0.910 134 Q CB 1.714 30.584 28.738 0.221 0.000 1.223 134 Q HN 0.991 nan 8.270 nan 0.000 0.432 135 A N 3.179 126.202 122.820 0.340 0.000 2.572 135 A HA 0.718 5.042 4.320 0.006 0.000 0.295 135 A C -1.487 176.248 177.584 0.251 0.000 1.072 135 A CA -0.947 51.298 52.037 0.346 0.000 0.691 135 A CB 1.444 20.753 19.000 0.515 0.000 1.291 135 A HN 0.798 nan 8.150 nan 0.000 0.404 136 R N -0.048 120.495 120.500 0.072 0.000 2.500 136 R HA 0.625 4.969 4.340 0.006 0.000 0.275 136 R C -0.799 175.402 176.300 -0.165 0.000 1.051 136 R CA -0.048 55.965 56.100 -0.144 0.000 1.088 136 R CB 0.467 30.637 30.300 -0.216 0.000 1.063 136 R HN 0.774 nan 8.270 nan 0.000 0.511 137 Y N -2.957 117.052 120.300 -0.485 0.000 2.553 137 Y HA 0.719 5.273 4.550 0.006 0.000 0.347 137 Y C -1.125 174.526 175.900 -0.415 0.000 1.019 137 Y CA -1.028 56.739 58.100 -0.555 0.000 1.032 137 Y CB 1.916 39.721 38.460 -1.092 0.000 1.284 137 Y HN 0.409 nan 8.280 nan 0.000 0.466 138 T N 4.147 118.556 114.554 -0.240 0.000 2.879 138 T HA 0.520 4.874 4.350 0.006 0.000 0.290 138 T C -1.507 173.042 174.700 -0.252 0.000 0.993 138 T CA -0.441 61.538 62.100 -0.201 0.000 0.975 138 T CB 0.375 69.140 68.868 -0.171 0.000 0.981 138 T HN 0.480 nan 8.240 nan 0.000 0.439 139 F N 2.063 121.950 119.950 -0.105 0.000 2.427 139 F HA 0.564 5.095 4.527 0.006 0.000 0.346 139 F C 0.056 175.537 175.800 -0.533 0.000 1.120 139 F CA -0.972 56.753 58.000 -0.457 0.000 1.033 139 F CB 1.456 39.978 39.000 -0.796 0.000 1.126 139 F HN 0.188 nan 8.300 nan 0.000 0.462 140 V N 4.703 124.454 119.914 -0.272 0.000 2.347 140 V HA 0.335 4.459 4.120 0.006 0.000 0.280 140 V C -0.774 175.195 176.094 -0.207 0.000 1.021 140 V CA -1.016 61.182 62.300 -0.169 0.000 0.847 140 V CB 0.521 32.328 31.823 -0.027 0.000 0.990 140 V HN 0.499 nan 8.190 nan 0.000 0.444 141 Y N 2.351 122.714 120.300 0.105 0.000 2.420 141 Y HA 0.656 5.209 4.550 0.006 0.000 0.334 141 Y C 0.325 176.431 175.900 0.344 0.000 1.094 141 Y CA -0.864 57.343 58.100 0.177 0.000 1.126 141 Y CB 1.515 39.996 38.460 0.035 0.000 1.217 141 Y HN 0.641 nan 8.280 nan 0.000 0.462 142 E N 2.263 122.781 120.200 0.530 0.000 2.256 142 E HA 0.316 4.670 4.350 0.006 0.000 0.268 142 E C -1.580 175.153 176.600 0.221 0.000 0.877 142 E CA -1.076 55.532 56.400 0.347 0.000 0.757 142 E CB 1.331 31.145 29.700 0.190 0.000 1.183 142 E HN 0.584 nan 8.360 nan 0.000 0.418 143 K N 3.991 124.295 120.400 -0.161 0.000 2.262 143 K HA 0.323 4.647 4.320 0.006 0.000 0.282 143 K C -0.909 175.537 176.600 -0.256 0.000 1.066 143 K CA -0.325 55.651 56.287 -0.519 0.000 0.901 143 K CB 0.635 32.372 32.500 -1.271 0.000 1.089 143 K HN 0.408 nan 8.250 nan 0.000 0.476 144 R N 3.494 123.901 120.500 -0.155 0.000 2.561 144 R HA 0.217 4.561 4.340 0.006 0.000 0.297 144 R C -1.068 175.178 176.300 -0.089 0.000 0.969 144 R CA -0.946 55.100 56.100 -0.089 0.000 0.879 144 R CB 1.339 31.625 30.300 -0.024 0.000 1.178 144 R HN 0.683 nan 8.270 nan 0.000 0.445 145 D N 1.782 122.133 120.400 -0.081 0.000 2.708 145 D HA -0.178 4.466 4.640 0.006 0.000 0.236 145 D C 0.997 177.241 176.300 -0.093 0.000 1.146 145 D CA 1.994 55.953 54.000 -0.068 0.000 0.662 145 D CB -1.118 39.659 40.800 -0.038 0.000 1.059 145 D HN 1.068 nan 8.370 nan 0.000 0.428 146 G N -1.875 106.836 108.800 -0.148 0.000 2.196 146 G HA2 -0.380 3.583 3.960 0.006 0.000 0.268 146 G HA3 -0.380 3.583 3.960 0.006 0.000 0.268 146 G C 0.327 175.092 174.900 -0.224 0.000 0.975 146 G CA 0.832 45.819 45.100 -0.189 0.000 0.648 146 G HN 0.568 nan 8.290 nan 0.000 0.538 147 K N -0.872 119.417 120.400 -0.185 0.000 2.244 147 K HA 0.499 4.823 4.320 0.006 0.000 0.260 147 K C -0.328 176.208 176.600 -0.107 0.000 0.951 147 K CA -0.817 55.403 56.287 -0.112 0.000 0.826 147 K CB 1.114 33.603 32.500 -0.019 0.000 1.108 147 K HN 0.361 nan 8.250 nan 0.000 0.433 148 W N 2.391 123.678 121.300 -0.022 0.000 2.266 148 W HA 0.478 5.143 4.660 0.007 0.000 0.317 148 W C 0.244 176.782 176.519 0.032 0.000 1.310 148 W CA -0.379 56.957 57.345 -0.015 0.000 1.207 148 W CB 0.377 29.763 29.460 -0.124 0.000 1.199 148 W HN 0.277 nan 8.180 nan 0.000 0.544 149 L N 4.133 125.575 121.223 0.366 0.000 2.371 149 L HA 0.499 4.843 4.340 0.006 0.000 0.262 149 L C -0.261 176.795 176.870 0.311 0.000 1.006 149 L CA -1.384 53.618 54.840 0.270 0.000 0.818 149 L CB 1.888 44.061 42.059 0.190 0.000 1.354 149 L HN 0.211 nan 8.230 nan 0.000 0.415 150 I N 2.407 123.081 120.570 0.173 0.000 2.436 150 I HA 0.007 4.181 4.170 0.006 0.000 0.289 150 I C 0.808 177.010 176.117 0.142 0.000 1.083 150 I CA 0.257 61.586 61.300 0.049 0.000 1.372 150 I CB 1.137 38.975 38.000 -0.270 0.000 1.408 150 I HN 0.553 nan 8.210 nan 0.000 0.516 151 I N 5.399 126.044 120.570 0.125 0.000 3.035 151 I HA 0.107 4.281 4.170 0.006 0.000 0.271 151 I C 0.406 176.601 176.117 0.130 0.000 1.190 151 I CA 0.737 62.120 61.300 0.139 0.000 1.472 151 I CB 0.081 38.152 38.000 0.119 0.000 1.116 151 I HN 0.648 nan 8.210 nan 0.000 0.443 152 N N -0.310 118.447 118.700 0.097 0.000 2.336 152 N HA 0.280 5.024 4.740 0.006 0.000 0.290 152 N C -1.443 174.131 175.510 0.107 0.000 1.058 152 N CA -0.641 52.468 53.050 0.097 0.000 0.865 152 N CB 0.858 39.374 38.487 0.048 0.000 1.581 152 N HN 0.149 nan 8.380 nan 0.000 0.480 153 H N 1.968 121.049 119.070 0.018 0.000 2.823 153 H HA 0.258 4.818 4.556 0.006 0.000 0.332 153 H C -1.530 173.736 175.328 -0.103 0.000 0.980 153 H CA -0.625 55.334 56.048 -0.150 0.000 1.286 153 H CB 0.815 30.588 29.762 0.018 0.000 1.541 153 H HN 0.646 nan 8.280 nan 0.000 0.521 154 H N 3.628 122.623 119.070 -0.126 0.000 2.505 154 H HA 0.351 4.911 4.556 0.006 0.000 0.338 154 H C -1.314 173.894 175.328 -0.199 0.000 1.057 154 H CA -0.600 55.332 56.048 -0.193 0.000 1.202 154 H CB 1.529 31.211 29.762 -0.134 0.000 1.466 154 H HN 0.445 nan 8.280 nan 0.000 0.499 155 S N 3.354 119.075 115.700 0.035 0.000 2.557 155 S HA 0.483 4.957 4.470 0.006 0.000 0.291 155 S C -1.468 173.214 174.600 0.136 0.000 1.116 155 S CA -0.576 57.679 58.200 0.091 0.000 0.992 155 S CB 0.890 64.123 63.200 0.055 0.000 1.028 155 S HN 0.760 nan 8.310 nan 0.000 0.484 156 S N 3.285 119.078 115.700 0.155 0.000 2.546 156 S HA 0.827 5.300 4.470 0.006 0.000 0.272 156 S C 0.062 174.737 174.600 0.125 0.000 1.140 156 S CA -0.548 57.722 58.200 0.117 0.000 0.920 156 S CB 1.151 64.405 63.200 0.089 0.000 1.083 156 S HN 1.162 nan 8.310 nan 0.000 0.476 160 E N 1.460 121.674 120.200 0.023 0.000 2.175 160 E HA 0.515 4.869 4.350 0.006 0.000 0.278 160 E C -0.361 176.250 176.600 0.019 0.000 0.969 160 E CA -0.977 55.433 56.400 0.016 0.000 0.796 160 E CB 2.784 32.490 29.700 0.009 0.000 1.104 160 E HN 0.090 nan 8.360 nan 0.000 0.395 161 V N -0.486 119.435 119.914 0.012 0.000 2.735 161 V HA 0.709 4.833 4.120 0.006 0.000 0.310 161 V C -0.626 175.466 176.094 -0.003 0.000 1.061 161 V CA -0.759 61.547 62.300 0.009 0.000 0.913 161 V CB 1.704 33.537 31.823 0.016 0.000 1.005 161 V HN 0.728 nan 8.190 nan 0.000 0.428 162 D N 0.000 120.392 120.400 -0.013 0.000 6.856 162 D HA 0.000 4.644 4.640 0.006 0.000 0.175 162 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 162 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 162 D HN 0.000 nan 8.370 nan 0.000 0.683