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 1q5h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQLRFARLSE HATAPTRGSA RAAGYDLYSA YDYTIPPMEK AVVKTDIQIA DATA SEQUENCE LPSGCYGRVA PRSGLAAKHF IDVGAGVIDE DYRGNVGVVL FNFGKEKFEV DATA SEQUENCE KKGDRIAQLI CERIFYPEIE EVQALDDTER GSGGFG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 Q N 2.033 121.855 119.800 0.036 0.000 2.195 2 Q HA 0.547 4.888 4.340 0.002 0.000 0.250 2 Q C -0.816 175.205 176.000 0.035 0.000 0.988 2 Q CA -0.713 55.114 55.803 0.040 0.000 0.911 2 Q CB 2.090 30.850 28.738 0.036 0.000 1.258 2 Q HN 0.427 nan 8.270 nan 0.000 0.475 3 L N 1.516 122.754 121.223 0.026 0.000 2.283 3 L HA 0.349 4.690 4.340 0.002 0.000 0.287 3 L C -0.654 176.239 176.870 0.038 0.000 1.073 3 L CA 0.151 54.996 54.840 0.008 0.000 0.822 3 L CB 0.360 42.377 42.059 -0.071 0.000 1.186 3 L HN 0.549 nan 8.230 nan 0.000 0.436 4 R N 5.296 125.830 120.500 0.056 0.000 2.428 4 R HA 0.640 4.981 4.340 0.002 0.000 0.294 4 R C -0.986 175.400 176.300 0.144 0.000 1.000 4 R CA -0.425 55.712 56.100 0.063 0.000 0.960 4 R CB 1.310 31.614 30.300 0.006 0.000 1.076 4 R HN 0.668 nan 8.270 nan 0.000 0.475 5 F N -0.451 119.467 119.950 -0.053 0.000 2.613 5 F HA 0.884 5.412 4.527 0.002 0.000 0.314 5 F C -1.430 174.350 175.800 -0.033 0.000 1.075 5 F CA -1.179 56.795 58.000 -0.042 0.000 0.945 5 F CB 1.750 40.719 39.000 -0.050 0.000 1.310 5 F HN 0.524 nan 8.300 nan 0.000 0.467 6 A N 2.292 125.079 122.820 -0.054 0.000 2.475 6 A HA 0.770 5.091 4.320 0.002 0.000 0.301 6 A C -1.158 176.460 177.584 0.056 0.000 1.059 6 A CA -1.187 50.763 52.037 -0.145 0.000 0.710 6 A CB 1.500 20.441 19.000 -0.099 0.000 1.288 6 A HN 0.887 nan 8.150 nan 0.000 0.408 7 R N 1.172 121.687 120.500 0.024 0.000 2.390 7 R HA 0.425 4.766 4.340 0.002 0.000 0.291 7 R C 0.044 176.372 176.300 0.047 0.000 1.070 7 R CA -0.306 55.846 56.100 0.087 0.000 1.014 7 R CB 0.709 31.047 30.300 0.063 0.000 1.007 7 R HN 0.679 nan 8.270 nan 0.000 0.466 8 L N 0.970 122.236 121.223 0.072 0.000 2.585 8 L HA 0.131 4.472 4.340 0.002 0.000 0.226 8 L C 0.375 177.285 176.870 0.067 0.000 1.113 8 L CA 0.108 54.986 54.840 0.065 0.000 0.876 8 L CB 0.144 42.254 42.059 0.086 0.000 1.072 8 L HN 0.739 nan 8.230 nan 0.000 0.468 9 S N -2.143 113.589 115.700 0.053 0.000 2.636 9 S HA 0.123 4.594 4.470 0.002 0.000 0.268 9 S C 0.393 174.947 174.600 -0.078 0.000 1.159 9 S CA -0.658 57.546 58.200 0.008 0.000 0.815 9 S CB 1.099 64.358 63.200 0.098 0.000 1.130 9 S HN 0.166 nan 8.310 nan 0.000 0.471 10 E N 0.494 120.564 120.200 -0.218 0.000 2.478 10 E HA -0.148 4.203 4.350 0.002 0.000 0.198 10 E C 0.516 176.933 176.600 -0.304 0.000 1.046 10 E CA 0.912 57.154 56.400 -0.263 0.000 0.870 10 E CB -0.580 28.944 29.700 -0.295 0.000 0.818 10 E HN 0.773 nan 8.360 nan 0.000 0.527 11 H N 0.977 119.995 119.070 -0.086 0.000 2.551 11 H HA 0.322 4.879 4.556 0.001 0.000 0.266 11 H C 0.895 176.138 175.328 -0.140 0.000 0.964 11 H CA 0.596 56.547 56.048 -0.161 0.000 1.180 11 H CB 0.061 29.623 29.762 -0.333 0.000 1.408 11 H HN 0.228 nan 8.280 nan 0.000 0.563 12 A N 1.359 124.181 122.820 0.004 0.000 2.386 12 A HA 0.320 4.641 4.320 0.002 0.000 0.248 12 A C 0.260 177.829 177.584 -0.025 0.000 1.082 12 A CA 0.074 52.122 52.037 0.018 0.000 0.789 12 A CB 0.256 19.298 19.000 0.070 0.000 1.025 12 A HN 0.177 nan 8.150 nan 0.000 0.490 13 T N 1.474 115.988 114.554 -0.066 0.000 2.807 13 T HA 0.574 4.925 4.350 0.002 0.000 0.279 13 T C 0.251 174.833 174.700 -0.196 0.000 0.993 13 T CA 0.302 62.270 62.100 -0.220 0.000 0.970 13 T CB 1.452 69.970 68.868 -0.583 0.000 0.950 13 T HN 1.119 nan 8.240 nan 0.000 0.441 14 A N 5.028 127.745 122.820 -0.172 0.000 2.520 14 A HA 0.458 4.779 4.320 0.002 0.000 0.245 14 A C -2.212 175.213 177.584 -0.266 0.000 1.072 14 A CA -0.921 50.941 52.037 -0.291 0.000 0.761 14 A CB -0.583 18.422 19.000 0.007 0.000 1.004 14 A HN 0.491 nan 8.150 nan 0.000 0.499 15 P HA 0.201 nan 4.420 nan 0.000 0.267 15 P C 0.090 177.488 177.300 0.163 0.000 1.200 15 P CA 0.383 63.477 63.100 -0.009 0.000 0.772 15 P CB 0.618 32.197 31.700 -0.201 0.000 0.855 16 T N 0.073 114.843 114.554 0.359 0.000 2.916 16 T HA 0.677 5.028 4.350 0.002 0.000 0.292 16 T C -0.722 174.097 174.700 0.198 0.000 1.055 16 T CA -1.082 61.202 62.100 0.307 0.000 1.009 16 T CB 1.934 70.950 68.868 0.247 0.000 1.118 16 T HN 0.294 nan 8.240 nan 0.000 0.497 17 R N -0.347 120.168 120.500 0.025 0.000 2.532 17 R HA 0.565 4.906 4.340 0.002 0.000 0.297 17 R C 1.316 177.559 176.300 -0.095 0.000 0.984 17 R CA -0.506 55.468 56.100 -0.210 0.000 0.884 17 R CB 1.249 31.201 30.300 -0.580 0.000 1.182 17 R HN 0.969 nan 8.270 nan 0.000 0.442 18 G N 1.076 109.825 108.800 -0.084 0.000 2.422 18 G HA2 -0.137 3.824 3.960 0.002 0.000 0.218 18 G HA3 -0.137 3.824 3.960 0.002 0.000 0.218 18 G C 0.304 175.173 174.900 -0.051 0.000 1.140 18 G CA 0.881 45.953 45.100 -0.046 0.000 0.775 18 G HN 0.506 nan 8.290 nan 0.000 0.545 19 S N -2.330 113.322 115.700 -0.080 0.000 2.618 19 S HA 0.600 5.071 4.470 0.002 0.000 0.277 19 S C 0.966 175.515 174.600 -0.086 0.000 1.138 19 S CA 0.393 58.554 58.200 -0.066 0.000 0.844 19 S CB 1.505 64.672 63.200 -0.056 0.000 1.127 19 S HN 0.527 nan 8.310 nan 0.000 0.474 20 A N 1.989 124.774 122.820 -0.059 0.000 2.121 20 A HA 0.138 4.459 4.320 0.002 0.000 0.218 20 A C 1.740 179.286 177.584 -0.063 0.000 1.154 20 A CA 0.869 52.873 52.037 -0.055 0.000 0.679 20 A CB -0.371 18.613 19.000 -0.028 0.000 0.795 20 A HN 0.783 nan 8.150 nan 0.000 0.458 21 R N -0.801 119.661 120.500 -0.063 0.000 2.546 21 R HA 0.366 4.707 4.340 0.002 0.000 0.320 21 R C 0.196 176.451 176.300 -0.075 0.000 1.021 21 R CA 0.257 56.321 56.100 -0.060 0.000 1.088 21 R CB 0.470 30.745 30.300 -0.042 0.000 1.278 21 R HN 0.369 nan 8.270 nan 0.000 0.557 22 A N 0.628 123.387 122.820 -0.103 0.000 2.440 22 A HA 0.424 4.746 4.320 0.002 0.000 0.251 22 A C 1.346 178.851 177.584 -0.131 0.000 1.089 22 A CA 0.202 52.169 52.037 -0.117 0.000 0.779 22 A CB 0.579 19.492 19.000 -0.144 0.000 1.022 22 A HN 0.379 nan 8.150 nan 0.000 0.492 23 A N 2.671 125.430 122.820 -0.101 0.000 1.972 23 A HA 0.345 4.666 4.320 0.002 0.000 0.219 23 A C 1.271 178.796 177.584 -0.098 0.000 1.169 23 A CA 1.661 53.645 52.037 -0.089 0.000 0.635 23 A CB -0.470 18.488 19.000 -0.070 0.000 0.810 23 A HN 1.569 nan 8.150 nan 0.000 0.446 24 G N -2.837 105.893 108.800 -0.116 0.000 2.519 24 G HA2 0.522 4.484 3.960 0.002 0.000 0.307 24 G HA3 0.522 4.484 3.960 0.002 0.000 0.307 24 G C -1.291 173.526 174.900 -0.139 0.000 1.266 24 G CA -0.595 44.455 45.100 -0.084 0.000 0.970 24 G HN 0.109 nan 8.290 nan 0.000 0.481 25 Y N 1.013 121.284 120.300 -0.050 0.000 2.313 25 Y HA 0.201 4.753 4.550 0.003 0.000 0.332 25 Y C 0.472 176.332 175.900 -0.066 0.000 1.071 25 Y CA -0.377 57.696 58.100 -0.046 0.000 1.169 25 Y CB 1.211 39.643 38.460 -0.046 0.000 1.192 25 Y HN 0.356 nan 8.280 nan 0.000 0.487 26 D N 4.510 124.947 120.400 0.062 0.000 2.424 26 D HA 0.150 4.792 4.640 0.002 0.000 0.244 26 D C -0.423 175.814 176.300 -0.105 0.000 1.134 26 D CA 0.355 54.297 54.000 -0.097 0.000 0.881 26 D CB 1.011 41.671 40.800 -0.234 0.000 1.191 26 D HN 0.397 nan 8.370 nan 0.000 0.445 27 L N 2.122 123.241 121.223 -0.174 0.000 2.325 27 L HA 0.401 4.742 4.340 0.002 0.000 0.278 27 L C -0.561 176.199 176.870 -0.184 0.000 1.023 27 L CA -0.929 53.867 54.840 -0.074 0.000 0.811 27 L CB 0.845 42.892 42.059 -0.021 0.000 1.249 27 L HN 0.294 nan 8.230 nan 0.000 0.431 28 Y N 0.284 120.588 120.300 0.007 0.000 2.468 28 Y HA 0.306 4.856 4.550 0.001 0.000 0.342 28 Y C 0.522 176.448 175.900 0.044 0.000 1.021 28 Y CA -0.519 57.595 58.100 0.023 0.000 1.079 28 Y CB 2.215 40.680 38.460 0.008 0.000 1.226 28 Y HN 0.489 nan 8.280 nan 0.000 0.460 29 S N 0.964 116.791 115.700 0.212 0.000 2.565 29 S HA 0.432 4.903 4.470 0.002 0.000 0.276 29 S C 0.760 175.447 174.600 0.144 0.000 1.326 29 S CA 0.059 58.382 58.200 0.205 0.000 1.045 29 S CB 0.746 64.091 63.200 0.242 0.000 0.918 29 S HN 0.849 nan 8.310 nan 0.000 0.505 30 A N 4.134 127.013 122.820 0.098 0.000 2.220 30 A HA 0.394 4.715 4.320 0.002 0.000 0.211 30 A C -0.189 177.040 177.584 -0.590 0.000 1.176 30 A CA 0.232 52.145 52.037 -0.206 0.000 0.834 30 A CB -0.016 18.832 19.000 -0.253 0.000 0.868 30 A HN 0.812 nan 8.150 nan 0.000 0.488 31 Y N -0.898 119.438 120.300 0.060 0.000 2.665 31 Y HA 0.493 5.044 4.550 0.002 0.000 0.336 31 Y C -0.988 174.753 175.900 -0.265 0.000 1.085 31 Y CA -1.486 56.506 58.100 -0.180 0.000 1.096 31 Y CB 1.118 39.384 38.460 -0.323 0.000 1.301 31 Y HN -0.019 nan 8.280 nan 0.000 0.493 32 D N 0.790 121.023 120.400 -0.279 0.000 2.233 32 D HA 0.339 4.980 4.640 0.002 0.000 0.240 32 D C -1.457 174.564 176.300 -0.464 0.000 1.074 32 D CA -0.079 53.779 54.000 -0.237 0.000 0.838 32 D CB 1.020 41.736 40.800 -0.140 0.000 1.124 32 D HN 0.354 nan 8.370 nan 0.000 0.475 33 Y N -0.163 120.153 120.300 0.025 0.000 2.457 33 Y HA 0.331 4.881 4.550 0.001 0.000 0.343 33 Y C 0.252 176.151 175.900 -0.001 0.000 0.994 33 Y CA -0.934 57.180 58.100 0.022 0.000 1.031 33 Y CB 2.156 40.645 38.460 0.047 0.000 1.246 33 Y HN 0.005 nan 8.280 nan 0.000 0.449 34 T N 4.896 119.537 114.554 0.145 0.000 2.756 34 T HA 0.556 4.907 4.350 0.002 0.000 0.290 34 T C -0.311 174.455 174.700 0.111 0.000 0.985 34 T CA -0.462 61.690 62.100 0.087 0.000 0.955 34 T CB 0.078 68.969 68.868 0.038 0.000 0.930 34 T HN 0.376 nan 8.240 nan 0.000 0.451 35 I N 5.882 126.525 120.570 0.123 0.000 2.328 35 I HA 0.311 4.482 4.170 0.002 0.000 0.287 35 I C -2.309 173.856 176.117 0.080 0.000 1.012 35 I CA -2.626 58.737 61.300 0.105 0.000 1.195 35 I CB 1.300 39.374 38.000 0.124 0.000 1.350 35 I HN 0.283 nan 8.210 nan 0.000 0.464 36 P HA 0.149 nan 4.420 nan 0.000 0.271 36 P C -2.492 174.818 177.300 0.017 0.000 1.233 36 P CA -1.168 61.951 63.100 0.032 0.000 0.789 36 P CB -0.280 31.431 31.700 0.019 0.000 0.951 37 P HA 0.008 nan 4.420 nan 0.000 0.264 37 P C 0.173 177.455 177.300 -0.030 0.000 1.183 37 P CA 0.521 63.623 63.100 0.003 0.000 0.763 37 P CB -0.045 31.667 31.700 0.021 0.000 0.807 38 M N -0.094 119.464 119.600 -0.070 0.000 2.537 38 M HA -0.204 4.277 4.480 0.002 0.000 0.205 38 M C -0.501 175.733 176.300 -0.110 0.000 0.450 38 M CA 1.160 56.410 55.300 -0.083 0.000 0.553 38 M CB -1.261 31.323 32.600 -0.027 0.000 2.046 38 M HN 0.331 nan 8.290 nan 0.000 0.797 39 E N 0.260 120.380 120.200 -0.134 0.000 2.410 39 E HA 0.752 5.103 4.350 0.002 0.000 0.269 39 E C -0.516 176.017 176.600 -0.111 0.000 0.937 39 E CA -0.663 55.677 56.400 -0.100 0.000 0.793 39 E CB 1.643 31.319 29.700 -0.040 0.000 1.314 39 E HN 0.484 nan 8.360 nan 0.000 0.447 40 K N -0.713 119.662 120.400 -0.042 0.000 2.340 40 K HA 0.923 5.244 4.320 0.002 0.000 0.244 40 K C -1.076 175.535 176.600 0.019 0.000 0.973 40 K CA -1.050 55.265 56.287 0.047 0.000 0.828 40 K CB 2.205 34.799 32.500 0.157 0.000 1.226 40 K HN 0.378 nan 8.250 nan 0.000 0.437 41 A N 1.157 123.968 122.820 -0.014 0.000 2.539 41 A HA 0.556 4.877 4.320 0.002 0.000 0.296 41 A C -1.371 176.125 177.584 -0.145 0.000 1.073 41 A CA -0.876 51.115 52.037 -0.077 0.000 0.700 41 A CB 1.920 20.847 19.000 -0.121 0.000 1.296 41 A HN 0.392 nan 8.150 nan 0.000 0.405 42 V N 1.833 121.657 119.914 -0.150 0.000 2.350 42 V HA 0.385 4.506 4.120 0.002 0.000 0.276 42 V C -0.255 175.662 176.094 -0.294 0.000 1.028 42 V CA -0.465 61.741 62.300 -0.156 0.000 0.860 42 V CB 1.134 32.924 31.823 -0.054 0.000 0.990 42 V HN 0.599 nan 8.190 nan 0.000 0.453 43 V N 5.920 125.636 119.914 -0.330 0.000 2.364 43 V HA 0.308 4.430 4.120 0.002 0.000 0.272 43 V C 0.444 176.540 176.094 0.004 0.000 1.036 43 V CA -0.813 61.252 62.300 -0.392 0.000 0.880 43 V CB 1.230 32.845 31.823 -0.346 0.000 0.991 43 V HN 0.767 nan 8.190 nan 0.000 0.460 44 K N 2.525 123.067 120.400 0.236 0.000 2.298 44 K HA 0.230 4.552 4.320 0.002 0.000 0.280 44 K C 1.177 177.960 176.600 0.306 0.000 1.032 44 K CA 0.192 56.655 56.287 0.294 0.000 0.958 44 K CB 1.235 33.969 32.500 0.389 0.000 0.978 44 K HN 0.884 nan 8.250 nan 0.000 0.472 45 T N -1.621 113.061 114.554 0.213 0.000 3.051 45 T HA -0.010 4.341 4.350 0.002 0.000 0.255 45 T C 0.227 175.027 174.700 0.167 0.000 1.085 45 T CA 0.116 62.319 62.100 0.173 0.000 1.109 45 T CB 0.019 68.965 68.868 0.129 0.000 0.921 45 T HN 0.679 nan 8.240 nan 0.000 0.488 46 D N 1.231 121.751 120.400 0.201 0.000 2.945 46 D HA -0.121 4.520 4.640 0.002 0.000 0.225 46 D C -0.138 176.250 176.300 0.147 0.000 1.158 46 D CA 1.050 55.160 54.000 0.184 0.000 0.805 46 D CB -1.864 39.043 40.800 0.178 0.000 1.098 46 D HN 0.882 nan 8.370 nan 0.000 0.426 47 I N -2.424 118.234 120.570 0.147 0.000 2.693 47 I HA 0.570 4.742 4.170 0.002 0.000 0.303 47 I C -0.029 176.170 176.117 0.137 0.000 1.025 47 I CA -1.053 60.345 61.300 0.165 0.000 1.086 47 I CB 1.861 39.974 38.000 0.188 0.000 1.268 47 I HN -0.133 nan 8.210 nan 0.000 0.440 48 Q N 5.680 125.552 119.800 0.121 0.000 2.306 48 Q HA 0.780 5.121 4.340 0.002 0.000 0.265 48 Q C -0.861 175.205 176.000 0.111 0.000 1.022 48 Q CA -0.898 54.945 55.803 0.067 0.000 0.853 48 Q CB 2.747 31.477 28.738 -0.015 0.000 1.327 48 Q HN 0.839 nan 8.270 nan 0.000 0.449 49 I N -2.071 118.558 120.570 0.098 0.000 2.785 49 I HA 0.890 5.061 4.170 0.002 0.000 0.302 49 I C -1.198 174.967 176.117 0.080 0.000 1.069 49 I CA -1.376 59.992 61.300 0.114 0.000 1.045 49 I CB 2.348 40.416 38.000 0.113 0.000 1.236 49 I HN 0.713 nan 8.210 nan 0.000 0.429 50 A N 6.434 129.297 122.820 0.071 0.000 2.328 50 A HA 0.687 5.008 4.320 0.002 0.000 0.318 50 A C -0.540 177.082 177.584 0.063 0.000 1.347 50 A CA -0.503 51.568 52.037 0.057 0.000 0.842 50 A CB 0.315 19.334 19.000 0.032 0.000 1.148 50 A HN 0.743 nan 8.150 nan 0.000 0.499 51 L N 3.031 124.301 121.223 0.079 0.000 2.452 51 L HA 0.278 4.619 4.340 0.002 0.000 0.267 51 L C -1.812 175.100 176.870 0.070 0.000 1.188 51 L CA -1.445 53.441 54.840 0.076 0.000 0.821 51 L CB 0.338 42.457 42.059 0.099 0.000 1.102 51 L HN 0.432 nan 8.230 nan 0.000 0.470 52 P HA -0.011 nan 4.420 nan 0.000 0.268 52 P C -0.530 176.819 177.300 0.082 0.000 1.208 52 P CA -0.228 62.910 63.100 0.062 0.000 0.777 52 P CB 0.569 32.303 31.700 0.056 0.000 0.875 53 S N 1.069 116.814 115.700 0.076 0.000 2.549 53 S HA 0.366 4.837 4.470 0.002 0.000 0.286 53 S C 1.244 175.926 174.600 0.137 0.000 1.314 53 S CA 1.002 59.258 58.200 0.094 0.000 1.062 53 S CB -1.159 62.080 63.200 0.065 0.000 0.865 53 S HN 0.880 nan 8.310 nan 0.000 0.498 54 G N 2.288 111.227 108.800 0.233 0.000 2.131 54 G HA2 -0.198 3.764 3.960 0.002 0.000 0.223 54 G HA3 -0.198 3.764 3.960 0.002 0.000 0.223 54 G C 0.210 175.227 174.900 0.195 0.000 0.990 54 G CA -0.025 45.245 45.100 0.282 0.000 0.671 54 G HN 1.771 nan 8.290 nan 0.000 0.521 55 C N -1.311 118.117 119.300 0.214 0.000 3.241 55 C HA 0.955 5.416 4.460 0.002 0.000 0.312 55 C C -0.304 174.825 174.990 0.231 0.000 1.350 55 C CA -1.100 57.997 59.018 0.132 0.000 1.415 55 C CB 1.121 28.882 27.740 0.035 0.000 1.770 55 C HN 1.529 nan 8.230 nan 0.000 0.466 56 Y N 0.487 120.813 120.300 0.044 0.000 2.621 56 Y HA 0.837 5.388 4.550 0.002 0.000 0.334 56 Y C 0.049 175.972 175.900 0.039 0.000 1.074 56 Y CA -0.735 57.400 58.100 0.058 0.000 1.149 56 Y CB 0.997 39.478 38.460 0.036 0.000 1.302 56 Y HN 1.156 nan 8.280 nan 0.000 0.501 57 G N 2.014 110.816 108.800 0.003 0.000 2.347 57 G HA2 0.433 4.395 3.960 0.002 0.000 0.314 57 G HA3 0.433 4.395 3.960 0.002 0.000 0.314 57 G C -1.216 173.617 174.900 -0.111 0.000 1.126 57 G CA -1.077 43.961 45.100 -0.103 0.000 0.929 57 G HN 0.790 nan 8.290 nan 0.000 0.441 58 R N 3.013 123.340 120.500 -0.288 0.000 2.207 58 R HA 0.375 4.716 4.340 0.002 0.000 0.334 58 R C -0.411 175.861 176.300 -0.047 0.000 1.013 58 R CA -0.513 55.526 56.100 -0.102 0.000 0.858 58 R CB 0.993 31.202 30.300 -0.152 0.000 1.094 58 R HN 0.283 nan 8.270 nan 0.000 0.457 59 V N 4.583 124.493 119.914 -0.007 0.000 2.439 59 V HA 0.347 4.468 4.120 0.002 0.000 0.271 59 V C 0.371 176.443 176.094 -0.037 0.000 1.040 59 V CA -0.122 62.161 62.300 -0.028 0.000 1.002 59 V CB 0.686 32.488 31.823 -0.036 0.000 1.000 59 V HN 0.891 nan 8.190 nan 0.000 0.477 60 A N 7.869 130.663 122.820 -0.044 0.000 2.380 60 A HA 0.964 5.285 4.320 0.002 0.000 0.315 60 A C -2.862 174.693 177.584 -0.049 0.000 1.101 60 A CA -2.086 49.926 52.037 -0.041 0.000 0.771 60 A CB 1.711 20.687 19.000 -0.039 0.000 1.287 60 A HN 0.611 nan 8.150 nan 0.000 0.436 61 P HA 0.242 nan 4.420 nan 0.000 0.275 61 P C -0.546 176.732 177.300 -0.036 0.000 1.227 61 P CA -0.219 62.856 63.100 -0.041 0.000 0.781 61 P CB 0.462 32.151 31.700 -0.019 0.000 0.906 62 R N 1.477 121.955 120.500 -0.037 0.000 2.594 62 R HA 0.154 4.495 4.340 0.002 0.000 0.272 62 R C 1.239 177.531 176.300 -0.013 0.000 1.074 62 R CA -0.008 56.075 56.100 -0.028 0.000 1.105 62 R CB 0.142 30.428 30.300 -0.023 0.000 1.008 62 R HN 0.505 nan 8.270 nan 0.000 0.472 63 S N 1.422 117.114 115.700 -0.013 0.000 2.362 63 S HA -0.078 4.393 4.470 0.002 0.000 0.221 63 S C 1.957 176.554 174.600 -0.005 0.000 1.032 63 S CA 1.064 59.257 58.200 -0.012 0.000 0.973 63 S CB -0.178 63.011 63.200 -0.018 0.000 0.849 63 S HN 0.884 nan 8.310 nan 0.000 0.465 64 G N 2.473 111.277 108.800 0.007 0.000 2.446 64 G HA2 -0.165 3.797 3.960 0.002 0.000 0.217 64 G HA3 -0.165 3.797 3.960 0.002 0.000 0.217 64 G C 1.339 176.267 174.900 0.047 0.000 1.168 64 G CA 0.781 45.892 45.100 0.019 0.000 0.771 64 G HN 0.416 nan 8.290 nan 0.000 0.551 65 L N 0.628 121.905 121.223 0.090 0.000 2.042 65 L HA -0.106 4.235 4.340 0.002 0.000 0.210 65 L C 3.430 180.337 176.870 0.061 0.000 1.076 65 L CA 1.095 56.015 54.840 0.133 0.000 0.749 65 L CB -0.542 41.541 42.059 0.041 0.000 0.893 65 L HN 0.335 nan 8.230 nan 0.000 0.432 66 A N 0.169 123.006 122.820 0.029 0.000 1.858 66 A HA -0.141 4.180 4.320 0.002 0.000 0.216 66 A C 2.521 180.104 177.584 -0.002 0.000 1.190 66 A CA 1.792 53.854 52.037 0.041 0.000 0.617 66 A CB -0.761 18.256 19.000 0.030 0.000 0.827 66 A HN 0.386 nan 8.150 nan 0.000 0.443 67 A N -0.818 121.979 122.820 -0.039 0.000 1.969 67 A HA -0.072 4.249 4.320 0.002 0.000 0.218 67 A C 2.119 179.633 177.584 -0.117 0.000 1.169 67 A CA 1.755 53.742 52.037 -0.083 0.000 0.635 67 A CB -0.252 18.707 19.000 -0.069 0.000 0.810 67 A HN 0.553 nan 8.150 nan 0.000 0.445 68 K N -1.784 118.528 120.400 -0.147 0.000 2.190 68 K HA 0.085 4.406 4.320 0.002 0.000 0.202 68 K C 1.309 177.730 176.600 -0.298 0.000 1.045 68 K CA 0.872 56.986 56.287 -0.290 0.000 0.976 68 K CB -0.010 32.201 32.500 -0.481 0.000 0.849 68 K HN 0.510 nan 8.250 nan 0.000 0.468 69 H N -1.018 118.100 119.070 0.079 0.000 2.586 69 H HA 0.121 4.678 4.556 0.002 0.000 0.273 69 H C -0.235 175.203 175.328 0.183 0.000 0.997 69 H CA -0.060 56.058 56.048 0.116 0.000 1.177 69 H CB 0.465 30.281 29.762 0.091 0.000 1.471 69 H HN 0.070 nan 8.280 nan 0.000 0.538 70 F N 1.167 121.156 119.950 0.066 0.000 3.080 70 F HA -0.220 4.309 4.527 0.002 0.000 0.292 70 F C -0.592 175.256 175.800 0.080 0.000 0.891 70 F CA -0.408 57.652 58.000 0.100 0.000 1.086 70 F CB -1.571 37.512 39.000 0.139 0.000 1.095 70 F HN -0.023 nan 8.300 nan 0.000 0.633 71 I N 1.096 121.767 120.570 0.168 0.000 2.365 71 I HA 0.302 4.473 4.170 0.002 0.000 0.291 71 I C 0.523 176.673 176.117 0.055 0.000 1.004 71 I CA -0.037 61.225 61.300 -0.064 0.000 1.311 71 I CB 1.361 39.138 38.000 -0.372 0.000 1.401 71 I HN 0.078 nan 8.210 nan 0.000 0.491 72 D N 4.488 124.913 120.400 0.041 0.000 2.477 72 D HA 0.537 5.178 4.640 0.002 0.000 0.234 72 D C -1.239 174.977 176.300 -0.141 0.000 1.048 72 D CA -0.338 53.719 54.000 0.095 0.000 0.959 72 D CB 2.550 43.606 40.800 0.427 0.000 1.408 72 D HN 0.102 nan 8.370 nan 0.000 0.496 73 V N 1.742 121.556 119.914 -0.168 0.000 2.384 73 V HA 0.719 4.840 4.120 0.002 0.000 0.287 73 V C 0.983 176.814 176.094 -0.439 0.000 1.020 73 V CA -0.503 61.603 62.300 -0.323 0.000 0.850 73 V CB 1.168 32.884 31.823 -0.179 0.000 0.987 73 V HN 0.616 nan 8.190 nan 0.000 0.436 74 G N 2.760 111.042 108.800 -0.864 0.000 2.547 74 G HA2 0.646 4.607 3.960 0.002 0.000 0.291 74 G HA3 0.646 4.607 3.960 0.002 0.000 0.291 74 G C 0.541 175.276 174.900 -0.274 0.000 1.211 74 G CA 0.393 45.073 45.100 -0.699 0.000 0.950 74 G HN 1.488 nan 8.290 nan 0.000 0.504 75 A N -0.742 122.022 122.820 -0.094 0.000 5.308 75 A HA 0.239 4.560 4.320 0.002 0.000 0.321 75 A C 2.286 179.842 177.584 -0.047 0.000 1.849 75 A CA 3.306 55.312 52.037 -0.050 0.000 0.713 75 A CB -1.394 17.566 19.000 -0.066 0.000 1.360 75 A HN 2.918 nan 8.150 nan 0.000 0.384 76 G N -4.110 104.659 108.800 -0.051 0.000 2.184 76 G HA2 0.154 4.115 3.960 0.002 0.000 0.206 76 G HA3 0.154 4.115 3.960 0.002 0.000 0.206 76 G C 0.303 175.234 174.900 0.053 0.000 0.995 76 G CA 0.659 45.748 45.100 -0.018 0.000 0.651 76 G HN 1.959 nan 8.290 nan 0.000 0.511 77 V N 3.403 123.339 119.914 0.037 0.000 2.334 77 V HA 0.443 4.564 4.120 0.002 0.000 0.267 77 V C 0.425 176.545 176.094 0.044 0.000 1.040 77 V CA -0.671 61.682 62.300 0.089 0.000 0.866 77 V CB 1.150 32.936 31.823 -0.063 0.000 1.019 77 V HN 0.272 nan 8.190 nan 0.000 0.468 78 I N 4.197 124.854 120.570 0.145 0.000 2.291 78 I HA 0.321 4.492 4.170 0.002 0.000 0.290 78 I C 0.482 176.703 176.117 0.174 0.000 1.050 78 I CA -0.357 60.985 61.300 0.070 0.000 1.245 78 I CB 0.758 38.816 38.000 0.096 0.000 1.405 78 I HN 0.520 nan 8.210 nan 0.000 0.478 79 D N 5.323 125.790 120.400 0.112 0.000 2.423 79 D HA -0.042 4.599 4.640 0.002 0.000 0.238 79 D C 1.124 177.558 176.300 0.223 0.000 1.142 79 D CA 0.048 54.150 54.000 0.171 0.000 0.884 79 D CB 1.733 42.609 40.800 0.126 0.000 1.199 79 D HN 0.553 nan 8.370 nan 0.000 0.438 80 E N 0.677 121.016 120.200 0.232 0.000 2.171 80 E HA -0.225 4.126 4.350 0.002 0.000 0.197 80 E C 0.684 177.371 176.600 0.144 0.000 0.997 80 E CA 1.188 57.704 56.400 0.193 0.000 0.810 80 E CB 0.233 30.054 29.700 0.201 0.000 0.738 80 E HN 0.436 nan 8.360 nan 0.000 0.467 81 D N -1.028 119.455 120.400 0.138 0.000 2.328 81 D HA -0.107 4.534 4.640 0.002 0.000 0.221 81 D C -0.114 176.273 176.300 0.146 0.000 1.072 81 D CA -0.304 53.759 54.000 0.105 0.000 0.850 81 D CB -0.630 40.210 40.800 0.065 0.000 0.922 81 D HN 0.132 nan 8.370 nan 0.000 0.516 82 Y N 1.736 122.068 120.300 0.053 0.000 2.402 82 Y HA 0.311 4.862 4.550 0.002 0.000 0.333 82 Y C 0.751 176.679 175.900 0.047 0.000 1.076 82 Y CA -0.391 57.739 58.100 0.050 0.000 1.299 82 Y CB 0.779 39.275 38.460 0.059 0.000 1.197 82 Y HN -0.257 nan 8.280 nan 0.000 0.517 83 R N 4.058 124.254 120.500 -0.506 0.000 2.565 83 R HA 0.263 4.604 4.340 0.002 0.000 0.347 83 R C 0.486 176.446 176.300 -0.566 0.000 1.010 83 R CA 0.280 56.138 56.100 -0.403 0.000 1.126 83 R CB 0.493 30.682 30.300 -0.186 0.000 1.331 83 R HN 0.863 nan 8.270 nan 0.000 0.552 84 G N 0.503 108.565 108.800 -1.230 0.000 2.525 84 G HA2 0.018 3.979 3.960 0.002 0.000 0.287 84 G HA3 0.018 3.979 3.960 0.002 0.000 0.287 84 G C -0.156 174.572 174.900 -0.287 0.000 1.350 84 G CA -0.415 44.269 45.100 -0.694 0.000 1.039 84 G HN 0.056 nan 8.290 nan 0.000 0.513 85 N N -0.407 118.315 118.700 0.038 0.000 2.452 85 N HA 0.042 4.783 4.740 0.002 0.000 0.266 85 N C 0.090 175.775 175.510 0.293 0.000 1.209 85 N CA -0.147 52.995 53.050 0.155 0.000 0.929 85 N CB 0.990 39.566 38.487 0.149 0.000 1.063 85 N HN 0.046 nan 8.380 nan 0.000 0.472 86 V N 2.986 123.054 119.914 0.256 0.000 2.446 86 V HA 0.275 4.396 4.120 0.002 0.000 0.276 86 V C 1.226 177.408 176.094 0.147 0.000 1.030 86 V CA -0.331 62.111 62.300 0.237 0.000 1.033 86 V CB 0.414 32.342 31.823 0.176 0.000 0.993 86 V HN 0.685 nan 8.190 nan 0.000 0.477 87 G N 3.937 112.797 108.800 0.099 0.000 2.388 87 G HA2 0.587 4.548 3.960 0.002 0.000 0.330 87 G HA3 0.587 4.548 3.960 0.002 0.000 0.330 87 G C -0.987 173.905 174.900 -0.012 0.000 1.142 87 G CA -0.460 44.667 45.100 0.046 0.000 0.908 87 G HN 0.534 nan 8.290 nan 0.000 0.473 88 V N 2.126 122.014 119.914 -0.044 0.000 2.384 88 V HA 0.266 4.387 4.120 0.002 0.000 0.287 88 V C -0.000 176.003 176.094 -0.151 0.000 1.020 88 V CA -0.691 61.554 62.300 -0.093 0.000 0.850 88 V CB 1.554 33.328 31.823 -0.082 0.000 0.987 88 V HN 0.530 nan 8.190 nan 0.000 0.436 89 V N 7.004 126.803 119.914 -0.193 0.000 2.389 89 V HA 0.351 4.472 4.120 0.002 0.000 0.264 89 V C 0.062 175.914 176.094 -0.403 0.000 1.049 89 V CA -0.193 61.952 62.300 -0.259 0.000 0.932 89 V CB 0.834 32.501 31.823 -0.261 0.000 1.011 89 V HN 0.598 nan 8.190 nan 0.000 0.475 90 L N 5.835 126.876 121.223 -0.303 0.000 2.295 90 L HA 0.592 4.933 4.340 0.002 0.000 0.285 90 L C -0.564 176.195 176.870 -0.184 0.000 1.035 90 L CA -0.193 54.470 54.840 -0.294 0.000 0.806 90 L CB 1.486 43.432 42.059 -0.188 0.000 1.214 90 L HN 0.472 nan 8.230 nan 0.000 0.426 91 F N 1.955 121.717 119.950 -0.314 0.000 2.427 91 F HA 0.272 4.800 4.527 0.002 0.000 0.346 91 F C 0.364 175.747 175.800 -0.695 0.000 1.120 91 F CA -0.923 56.734 58.000 -0.572 0.000 1.033 91 F CB 1.695 40.225 39.000 -0.782 0.000 1.126 91 F HN 0.463 nan 8.300 nan 0.000 0.462 92 N N 3.784 122.220 118.700 -0.441 0.000 2.527 92 N HA 0.219 4.960 4.740 0.002 0.000 0.236 92 N C -0.372 174.858 175.510 -0.468 0.000 0.999 92 N CA -0.407 52.425 53.050 -0.364 0.000 0.935 92 N CB 0.271 38.674 38.487 -0.141 0.000 1.132 92 N HN 0.338 nan 8.380 nan 0.000 0.511 93 F N 0.615 120.378 119.950 -0.311 0.000 2.727 93 F HA 0.398 4.926 4.527 0.002 0.000 0.302 93 F C 1.804 177.249 175.800 -0.590 0.000 1.097 93 F CA -0.416 57.185 58.000 -0.665 0.000 1.330 93 F CB -0.227 37.955 39.000 -1.363 0.000 1.084 93 F HN 0.389 nan 8.300 nan 0.000 0.578 94 G N 0.699 109.464 108.800 -0.058 0.000 2.616 94 G HA2 0.192 4.153 3.960 0.002 0.000 0.268 94 G HA3 0.192 4.153 3.960 0.002 0.000 0.268 94 G C 0.975 175.932 174.900 0.095 0.000 1.213 94 G CA -0.454 44.734 45.100 0.147 0.000 0.926 94 G HN 0.295 nan 8.290 nan 0.000 0.523 95 K N -1.031 119.446 120.400 0.129 0.000 2.367 95 K HA 0.093 4.414 4.320 0.002 0.000 0.194 95 K C 0.460 177.112 176.600 0.085 0.000 1.027 95 K CA 0.289 56.630 56.287 0.091 0.000 1.075 95 K CB 0.240 32.794 32.500 0.090 0.000 0.845 95 K HN 0.699 nan 8.250 nan 0.000 0.529 96 E N 2.198 122.464 120.200 0.110 0.000 2.235 96 E HA 0.207 4.558 4.350 0.002 0.000 0.265 96 E C -1.074 175.592 176.600 0.110 0.000 0.940 96 E CA -1.099 55.361 56.400 0.101 0.000 0.819 96 E CB 1.262 31.028 29.700 0.110 0.000 1.206 96 E HN 0.107 nan 8.360 nan 0.000 0.409 97 K N 1.348 121.799 120.400 0.085 0.000 2.355 97 K HA 0.168 4.489 4.320 0.002 0.000 0.270 97 K C -0.865 175.814 176.600 0.131 0.000 1.003 97 K CA -0.325 56.017 56.287 0.092 0.000 0.957 97 K CB 0.448 32.979 32.500 0.053 0.000 0.939 97 K HN 0.462 nan 8.250 nan 0.000 0.482 98 F N 1.751 121.691 119.950 -0.017 0.000 2.427 98 F HA 0.191 4.719 4.527 0.001 0.000 0.346 98 F C -0.370 175.413 175.800 -0.028 0.000 1.120 98 F CA -0.718 57.253 58.000 -0.048 0.000 1.033 98 F CB 1.334 40.301 39.000 -0.055 0.000 1.126 98 F HN 0.492 nan 8.300 nan 0.000 0.462 99 E N 5.673 125.469 120.200 -0.674 0.000 2.174 99 E HA 0.342 4.693 4.350 0.002 0.000 0.282 99 E C -1.012 175.258 176.600 -0.551 0.000 0.992 99 E CA -0.518 55.621 56.400 -0.435 0.000 0.803 99 E CB 2.197 31.722 29.700 -0.292 0.000 1.090 99 E HN 0.348 nan 8.360 nan 0.000 0.396 100 V N 4.272 124.081 119.914 -0.176 0.000 2.417 100 V HA 0.312 4.433 4.120 0.002 0.000 0.291 100 V C 0.157 176.271 176.094 0.034 0.000 1.024 100 V CA -0.793 61.495 62.300 -0.021 0.000 0.861 100 V CB 1.471 33.424 31.823 0.216 0.000 0.985 100 V HN 0.416 nan 8.190 nan 0.000 0.436 101 K N 2.759 123.163 120.400 0.006 0.000 2.281 101 K HA 0.448 4.769 4.320 0.002 0.000 0.242 101 K C -0.300 176.325 176.600 0.041 0.000 0.971 101 K CA -1.090 55.201 56.287 0.007 0.000 0.834 101 K CB 2.238 34.724 32.500 -0.024 0.000 1.181 101 K HN 0.626 nan 8.250 nan 0.000 0.435 102 K N 0.327 120.732 120.400 0.008 0.000 2.504 102 K HA -0.066 4.255 4.320 0.002 0.000 0.278 102 K C 0.666 177.290 176.600 0.039 0.000 1.025 102 K CA 1.621 57.909 56.287 0.001 0.000 1.093 102 K CB -0.264 32.192 32.500 -0.073 0.000 0.873 102 K HN 0.805 nan 8.250 nan 0.000 0.483 103 G N 3.127 111.982 108.800 0.092 0.000 2.194 103 G HA2 -0.205 3.757 3.960 0.002 0.000 0.236 103 G HA3 -0.205 3.757 3.960 0.002 0.000 0.236 103 G C -0.468 174.589 174.900 0.262 0.000 0.987 103 G CA 0.120 45.305 45.100 0.142 0.000 0.635 103 G HN 0.726 nan 8.290 nan 0.000 0.520 104 D N 0.866 121.371 120.400 0.174 0.000 2.389 104 D HA 0.446 5.087 4.640 0.002 0.000 0.247 104 D C 0.982 177.332 176.300 0.082 0.000 1.128 104 D CA 0.000 54.075 54.000 0.125 0.000 0.884 104 D CB 0.499 41.342 40.800 0.070 0.000 1.194 104 D HN 0.339 nan 8.370 nan 0.000 0.441 105 R N 2.080 122.549 120.500 -0.052 0.000 2.248 105 R HA 0.215 4.556 4.340 0.002 0.000 0.328 105 R C 0.660 176.899 176.300 -0.102 0.000 1.067 105 R CA -0.125 55.804 56.100 -0.286 0.000 0.924 105 R CB 0.405 30.493 30.300 -0.352 0.000 1.013 105 R HN 0.447 nan 8.270 nan 0.000 0.454 106 I N -0.778 119.737 120.570 -0.092 0.000 4.403 106 I HA 0.482 4.653 4.170 0.002 0.000 0.331 106 I C 0.329 176.417 176.117 -0.049 0.000 1.327 106 I CA -0.104 61.191 61.300 -0.008 0.000 1.175 106 I CB 0.820 38.846 38.000 0.044 0.000 1.165 106 I HN 0.459 nan 8.210 nan 0.000 0.413 107 A N 0.940 123.709 122.820 -0.085 0.000 2.511 107 A HA 0.813 5.134 4.320 0.002 0.000 0.293 107 A C -1.728 175.806 177.584 -0.084 0.000 1.098 107 A CA -0.549 51.442 52.037 -0.077 0.000 0.643 107 A CB 0.841 19.799 19.000 -0.070 0.000 1.302 107 A HN 0.317 nan 8.150 nan 0.000 0.446 108 Q N -0.407 119.356 119.800 -0.061 0.000 2.456 108 Q HA 0.797 5.138 4.340 0.002 0.000 0.283 108 Q C -1.880 174.104 176.000 -0.025 0.000 1.084 108 Q CA -0.868 54.908 55.803 -0.046 0.000 0.801 108 Q CB 2.073 30.780 28.738 -0.052 0.000 1.434 108 Q HN 0.986 nan 8.270 nan 0.000 0.419 109 L N 2.337 123.565 121.223 0.008 0.000 2.319 109 L HA 0.577 4.918 4.340 0.002 0.000 0.281 109 L C -1.610 175.270 176.870 0.017 0.000 1.005 109 L CA -0.508 54.340 54.840 0.014 0.000 0.828 109 L CB 1.394 43.476 42.059 0.038 0.000 1.227 109 L HN 0.725 nan 8.230 nan 0.000 0.415 110 I N 4.277 124.819 120.570 -0.047 0.000 2.441 110 I HA 0.292 4.463 4.170 0.002 0.000 0.295 110 I C -0.491 175.545 176.117 -0.136 0.000 0.994 110 I CA -0.610 60.643 61.300 -0.078 0.000 1.144 110 I CB 1.676 39.612 38.000 -0.107 0.000 1.314 110 I HN 0.545 nan 8.210 nan 0.000 0.445 111 C N 5.379 124.624 119.300 -0.091 0.000 2.145 111 C HA 0.183 4.644 4.460 0.002 0.000 0.374 111 C C 0.520 175.410 174.990 -0.166 0.000 1.035 111 C CA -0.741 58.209 59.018 -0.113 0.000 1.431 111 C CB -1.587 26.142 27.740 -0.019 0.000 1.789 111 C HN 0.555 nan 8.230 nan 0.000 0.483 112 E N 2.490 122.492 120.200 -0.331 0.000 2.257 112 E HA 0.134 4.485 4.350 0.002 0.000 0.278 112 E C 0.112 176.612 176.600 -0.166 0.000 1.049 112 E CA 0.044 56.262 56.400 -0.303 0.000 0.876 112 E CB 0.873 30.254 29.700 -0.533 0.000 1.035 112 E HN 0.597 nan 8.360 nan 0.000 0.419 113 R N 2.921 123.355 120.500 -0.109 0.000 2.389 113 R HA 0.352 4.693 4.340 0.002 0.000 0.295 113 R C 0.503 176.716 176.300 -0.144 0.000 1.075 113 R CA 0.000 56.042 56.100 -0.098 0.000 1.005 113 R CB 0.254 30.489 30.300 -0.109 0.000 0.987 113 R HN 0.507 nan 8.270 nan 0.000 0.452 114 I N -1.360 119.113 120.570 -0.161 0.000 3.042 114 I HA 0.524 4.695 4.170 0.002 0.000 0.310 114 I C -0.760 175.161 176.117 -0.327 0.000 1.117 114 I CA -1.211 59.928 61.300 -0.267 0.000 1.003 114 I CB 1.752 39.627 38.000 -0.208 0.000 1.228 114 I HN 0.289 nan 8.210 nan 0.000 0.443 115 F N 1.272 121.112 119.950 -0.184 0.000 2.378 115 F HA 0.419 4.946 4.527 0.001 0.000 0.325 115 F C -0.652 174.960 175.800 -0.314 0.000 1.097 115 F CA -0.571 57.343 58.000 -0.145 0.000 1.079 115 F CB 1.124 40.093 39.000 -0.053 0.000 1.240 115 F HN 0.353 nan 8.300 nan 0.000 0.519 116 Y N 1.944 122.392 120.300 0.246 0.000 2.915 116 Y HA 0.279 4.831 4.550 0.003 0.000 0.350 116 Y C -1.814 174.132 175.900 0.077 0.000 1.061 116 Y CA -2.110 56.066 58.100 0.126 0.000 1.179 116 Y CB -0.677 37.839 38.460 0.094 0.000 1.180 116 Y HN 0.284 nan 8.280 nan 0.000 0.605 117 P HA 0.130 nan 4.420 nan 0.000 0.276 117 P C -0.435 176.903 177.300 0.063 0.000 1.244 117 P CA -0.550 62.587 63.100 0.063 0.000 0.801 117 P CB 1.568 33.284 31.700 0.026 0.000 1.006 118 E N 1.179 121.398 120.200 0.031 0.000 2.301 118 E HA 0.264 4.615 4.350 0.002 0.000 0.275 118 E C -0.930 175.679 176.600 0.015 0.000 1.030 118 E CA -0.739 55.676 56.400 0.025 0.000 0.852 118 E CB 0.986 30.694 29.700 0.013 0.000 1.060 118 E HN 0.433 nan 8.360 nan 0.000 0.401 119 I N 3.010 123.591 120.570 0.017 0.000 2.385 119 I HA 0.219 4.390 4.170 0.002 0.000 0.294 119 I C -0.569 175.553 176.117 0.007 0.000 0.988 119 I CA -0.190 61.118 61.300 0.013 0.000 1.265 119 I CB 1.002 39.012 38.000 0.016 0.000 1.388 119 I HN 0.542 nan 8.210 nan 0.000 0.480 120 E N 6.822 127.024 120.200 0.004 0.000 2.246 120 E HA 0.228 4.580 4.350 0.002 0.000 0.266 120 E C -1.325 175.277 176.600 0.003 0.000 0.880 120 E CA -0.678 55.724 56.400 0.002 0.000 0.762 120 E CB 1.504 31.203 29.700 -0.001 0.000 1.180 120 E HN 0.628 nan 8.360 nan 0.000 0.416 121 E N 3.061 123.263 120.200 0.003 0.000 2.283 121 E HA 0.330 4.681 4.350 0.002 0.000 0.278 121 E C -0.591 176.010 176.600 0.002 0.000 1.027 121 E CA -0.598 55.804 56.400 0.004 0.000 0.843 121 E CB 1.160 30.863 29.700 0.004 0.000 1.062 121 E HN 0.336 nan 8.360 nan 0.000 0.401 122 V N 0.992 120.907 119.914 0.002 0.000 3.126 122 V HA 0.263 4.384 4.120 0.002 0.000 0.314 122 V C 1.079 177.174 176.094 0.003 0.000 1.138 122 V CA -0.794 61.507 62.300 0.002 0.000 1.034 122 V CB 1.655 33.478 31.823 0.001 0.000 1.075 122 V HN 0.869 nan 8.190 nan 0.000 0.442 123 Q N 0.806 120.607 119.800 0.002 0.000 1.993 123 Q HA 0.149 4.490 4.340 0.002 0.000 0.202 123 Q C 0.698 176.700 176.000 0.003 0.000 0.984 123 Q CA 2.147 57.952 55.803 0.003 0.000 0.837 123 Q CB 0.126 28.866 28.738 0.002 0.000 0.902 123 Q HN 1.129 nan 8.270 nan 0.000 0.423 124 A N -0.521 122.300 122.820 0.003 0.000 2.572 124 A HA 0.606 4.927 4.320 0.002 0.000 0.295 124 A C -1.585 176.000 177.584 0.002 0.000 1.072 124 A CA -0.718 51.320 52.037 0.003 0.000 0.691 124 A CB 1.148 20.149 19.000 0.003 0.000 1.291 124 A HN 0.262 nan 8.150 nan 0.000 0.404 125 L N 0.952 122.177 121.223 0.002 0.000 2.344 125 L HA 0.414 4.755 4.340 0.002 0.000 0.272 125 L C -0.572 176.298 176.870 0.001 0.000 1.035 125 L CA -0.773 54.068 54.840 0.001 0.000 0.807 125 L CB 1.631 43.691 42.059 0.001 0.000 1.237 125 L HN 0.744 nan 8.230 nan 0.000 0.442 126 D N 0.626 121.026 120.400 0.000 0.000 2.345 126 D HA 0.108 4.749 4.640 0.002 0.000 0.247 126 D C -0.652 175.648 176.300 -0.000 0.000 1.108 126 D CA -0.027 53.973 54.000 -0.000 0.000 0.894 126 D CB 0.717 41.517 40.800 -0.001 0.000 1.203 126 D HN 0.328 nan 8.370 nan 0.000 0.430 127 D N 0.650 121.050 120.400 -0.000 0.000 2.304 127 D HA 0.105 4.747 4.640 0.002 0.000 0.247 127 D C 0.926 177.225 176.300 -0.002 0.000 1.089 127 D CA -0.020 53.979 54.000 -0.001 0.000 0.910 127 D CB 1.412 42.212 40.800 0.000 0.000 1.199 127 D HN 0.426 nan 8.370 nan 0.000 0.426 128 T N -0.767 113.785 114.554 -0.003 0.000 4.042 128 T HA 0.123 4.474 4.350 0.002 0.000 0.252 128 T C 1.076 175.774 174.700 -0.004 0.000 0.951 128 T CA -0.008 62.090 62.100 -0.004 0.000 1.528 128 T CB 0.360 69.225 68.868 -0.005 0.000 2.404 128 T HN 0.350 nan 8.240 nan 0.000 0.398 129 E N -1.070 119.127 120.200 -0.005 0.000 2.485 129 E HA 0.313 4.665 4.350 0.002 0.000 0.213 129 E C 2.285 178.880 176.600 -0.007 0.000 0.923 129 E CA -0.285 56.112 56.400 -0.005 0.000 1.054 129 E CB 0.294 29.991 29.700 -0.005 0.000 1.077 129 E HN 0.429 nan 8.360 nan 0.000 0.509 130 R N 0.019 120.513 120.500 -0.010 0.000 2.115 130 R HA 0.050 4.391 4.340 0.002 0.000 0.226 130 R C 0.975 177.267 176.300 -0.013 0.000 1.100 130 R CA 1.043 57.134 56.100 -0.015 0.000 0.980 130 R CB -0.060 30.227 30.300 -0.022 0.000 0.875 130 R HN 0.250 nan 8.270 nan 0.000 0.445 131 G N -0.692 108.103 108.800 -0.009 0.000 2.539 131 G HA2 -0.353 3.608 3.960 0.002 0.000 0.256 131 G HA3 -0.353 3.608 3.960 0.002 0.000 0.256 131 G C 0.383 175.280 174.900 -0.005 0.000 1.233 131 G CA 0.280 45.377 45.100 -0.005 0.000 0.936 131 G HN 0.403 nan 8.290 nan 0.000 0.571 132 S N -0.074 115.628 115.700 0.003 0.000 2.535 132 S HA 0.464 4.935 4.470 0.002 0.000 0.214 132 S C 1.377 175.987 174.600 0.015 0.000 0.980 132 S CA 1.039 59.245 58.200 0.010 0.000 0.907 132 S CB 0.601 63.812 63.200 0.019 0.000 0.790 132 S HN 1.996 nan 8.310 nan 0.000 0.510 133 G N 0.947 109.752 108.800 0.009 0.000 2.367 133 G HA2 0.514 4.475 3.960 0.002 0.000 0.280 133 G HA3 0.514 4.475 3.960 0.002 0.000 0.280 133 G C 0.147 175.039 174.900 -0.013 0.000 1.175 133 G CA 0.008 45.118 45.100 0.016 0.000 1.001 133 G HN 0.530 nan 8.290 nan 0.000 0.437 134 G N 0.482 109.282 108.800 -0.001 0.000 3.105 134 G HA2 0.585 4.546 3.960 0.002 0.000 0.277 134 G HA3 0.585 4.546 3.960 0.002 0.000 0.277 134 G C -0.236 174.664 174.900 0.000 0.000 1.375 134 G CA -1.163 43.853 45.100 -0.139 0.000 0.962 134 G HN 0.732 nan 8.290 nan 0.000 0.541 135 F N -1.046 118.903 119.950 -0.002 0.000 2.866 135 F HA -0.157 4.371 4.527 0.002 0.000 0.254 135 F C 1.414 177.212 175.800 -0.003 0.000 1.009 135 F CA 0.380 58.379 58.000 -0.003 0.000 0.907 135 F CB -1.391 37.607 39.000 -0.003 0.000 0.859 135 F HN 0.697 nan 8.300 nan 0.000 0.842 136 G N 0.000 108.851 108.800 0.085 0.000 5.446 136 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 136 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 136 G CA 0.000 45.134 45.100 0.057 0.000 0.502 136 G HN 0.000 nan 8.290 nan 0.000 0.925