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 1g8j_1_D DATA FIRST_RESID 5 DATA SEQUENCE AYPATAVSVA KNLAANEPSS FTYPDTSSPC VAVKLGAPVP GGVGPDDDIV DATA SEQUENCE AYSVLCTHMG cPTSYDSSSK TFSCPcHFTE FDAEKAGQMI CGEATADLPR DATA SEQUENCE VLLRYDAASD ALTAVGVDGL IYGRQANVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.524 177.584 -0.100 0.000 1.274 5 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 5 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 6 Y N 2.985 123.293 120.300 0.014 0.000 2.299 6 Y HA 0.514 5.065 4.550 0.001 0.000 0.326 6 Y C -1.728 174.215 175.900 0.072 0.000 1.164 6 Y CA -1.327 56.787 58.100 0.023 0.000 1.234 6 Y CB 0.409 38.929 38.460 0.100 0.000 1.219 6 Y HN 0.373 nan 8.280 nan 0.000 0.497 7 P HA 0.345 nan 4.420 nan 0.000 0.278 7 P C -1.379 176.125 177.300 0.340 0.000 1.258 7 P CA -0.662 62.566 63.100 0.214 0.000 0.811 7 P CB 1.323 33.109 31.700 0.143 0.000 1.063 8 A N 1.396 124.340 122.820 0.207 0.000 2.736 8 A HA 0.392 4.713 4.320 0.002 0.000 0.335 8 A C 0.249 177.898 177.584 0.110 0.000 1.446 8 A CA -0.336 51.784 52.037 0.139 0.000 1.028 8 A CB -0.788 18.251 19.000 0.066 0.000 1.154 8 A HN 0.415 nan 8.150 nan 0.000 0.507 9 T N 2.853 117.494 114.554 0.145 0.000 2.739 9 T HA 0.440 4.791 4.350 0.002 0.000 0.298 9 T C 0.775 175.439 174.700 -0.060 0.000 0.929 9 T CA 0.272 62.431 62.100 0.098 0.000 1.014 9 T CB 0.528 69.566 68.868 0.283 0.000 0.914 9 T HN 0.834 nan 8.240 nan 0.000 0.509 10 A N 3.387 126.176 122.820 -0.052 0.000 2.531 10 A HA 0.311 4.632 4.320 0.002 0.000 0.236 10 A C 1.239 178.728 177.584 -0.157 0.000 1.062 10 A CA -0.321 51.654 52.037 -0.103 0.000 0.760 10 A CB 0.207 19.168 19.000 -0.065 0.000 0.995 10 A HN 0.716 nan 8.150 nan 0.000 0.501 11 V N 1.443 121.207 119.914 -0.251 0.000 3.048 11 V HA 0.267 4.388 4.120 0.002 0.000 0.241 11 V C 0.969 176.925 176.094 -0.230 0.000 1.129 11 V CA 1.528 63.602 62.300 -0.376 0.000 1.128 11 V CB 0.014 31.396 31.823 -0.735 0.000 0.849 11 V HN 1.250 nan 8.190 nan 0.000 0.475 12 S N -0.971 114.631 115.700 -0.163 0.000 2.631 12 S HA 0.331 4.802 4.470 0.002 0.000 0.267 12 S C -1.806 172.760 174.600 -0.056 0.000 1.096 12 S CA 0.085 58.229 58.200 -0.094 0.000 0.911 12 S CB 1.048 64.192 63.200 -0.094 0.000 1.175 12 S HN 0.832 nan 8.310 nan 0.000 0.478 13 V N 0.787 120.686 119.914 -0.024 0.000 2.630 13 V HA 0.951 5.072 4.120 0.002 0.000 0.305 13 V C 1.581 177.695 176.094 0.033 0.000 1.046 13 V CA 0.045 62.355 62.300 0.017 0.000 0.934 13 V CB 0.580 32.409 31.823 0.011 0.000 1.003 13 V HN 1.648 nan 8.190 nan 0.000 0.451 14 A N 2.451 125.333 122.820 0.102 0.000 1.873 14 A HA -0.190 4.131 4.320 0.002 0.000 0.218 14 A C 2.060 179.646 177.584 0.003 0.000 1.193 14 A CA 2.363 54.422 52.037 0.036 0.000 0.629 14 A CB -0.768 18.244 19.000 0.020 0.000 0.826 14 A HN 1.047 nan 8.150 nan 0.000 0.447 15 K N -0.619 119.797 120.400 0.026 0.000 2.173 15 K HA -0.231 4.090 4.320 0.002 0.000 0.207 15 K C 1.283 177.883 176.600 -0.001 0.000 1.046 15 K CA 1.799 58.092 56.287 0.009 0.000 0.929 15 K CB -0.215 32.296 32.500 0.018 0.000 0.720 15 K HN 0.453 nan 8.250 nan 0.000 0.453 16 N N 0.093 118.792 118.700 -0.002 0.000 2.494 16 N HA -0.013 4.727 4.740 0.002 0.000 0.182 16 N C -0.629 174.873 175.510 -0.014 0.000 1.076 16 N CA 0.388 53.433 53.050 -0.007 0.000 0.908 16 N CB 0.087 38.569 38.487 -0.009 0.000 0.967 16 N HN 0.021 nan 8.380 nan 0.000 0.449 17 L N 0.922 122.133 121.223 -0.021 0.000 2.313 17 L HA 0.347 4.688 4.340 0.002 0.000 0.282 17 L C 0.390 177.246 176.870 -0.022 0.000 1.092 17 L CA -0.643 54.180 54.840 -0.028 0.000 0.831 17 L CB 0.535 42.568 42.059 -0.043 0.000 1.159 17 L HN -0.041 nan 8.230 nan 0.000 0.442 18 A N 3.602 126.412 122.820 -0.016 0.000 2.363 18 A HA 0.682 5.003 4.320 0.002 0.000 0.270 18 A C 0.538 178.116 177.584 -0.011 0.000 1.121 18 A CA -0.335 51.696 52.037 -0.010 0.000 0.800 18 A CB 0.241 19.240 19.000 -0.002 0.000 1.052 18 A HN 0.869 nan 8.150 nan 0.000 0.493 19 A N 2.944 125.760 122.820 -0.006 0.000 2.563 19 A HA 0.257 4.578 4.320 0.002 0.000 0.256 19 A C 1.006 178.597 177.584 0.012 0.000 1.056 19 A CA 0.964 53.001 52.037 -0.000 0.000 0.775 19 A CB -0.939 18.063 19.000 0.003 0.000 0.973 19 A HN 1.737 nan 8.150 nan 0.000 0.516 20 N N 0.012 118.721 118.700 0.014 0.000 2.714 20 N HA -0.137 4.604 4.740 0.002 0.000 0.250 20 N C -0.820 174.708 175.510 0.029 0.000 1.117 20 N CA 1.571 54.647 53.050 0.044 0.000 0.719 20 N CB -0.581 37.962 38.487 0.093 0.000 1.081 20 N HN 0.730 nan 8.380 nan 0.000 0.557 21 E N 0.497 120.685 120.200 -0.019 0.000 2.145 21 E HA 0.329 4.679 4.350 0.002 0.000 0.262 21 E C -2.351 174.209 176.600 -0.068 0.000 0.883 21 E CA -1.573 54.815 56.400 -0.019 0.000 0.748 21 E CB 1.325 31.026 29.700 0.002 0.000 1.140 21 E HN 0.254 nan 8.360 nan 0.000 0.417 22 P HA 0.095 nan 4.420 nan 0.000 0.271 22 P C -0.535 176.765 177.300 0.000 0.000 1.216 22 P CA -0.275 62.756 63.100 -0.115 0.000 0.771 22 P CB 0.835 32.425 31.700 -0.182 0.000 0.864 23 S N 1.602 117.330 115.700 0.047 0.000 2.566 23 S HA 0.311 4.782 4.470 0.002 0.000 0.324 23 S C 0.100 174.823 174.600 0.205 0.000 1.081 23 S CA -0.450 57.805 58.200 0.091 0.000 1.105 23 S CB 0.592 63.824 63.200 0.053 0.000 0.981 23 S HN 0.361 nan 8.310 nan 0.000 0.464 24 S N 3.245 119.049 115.700 0.174 0.000 2.585 24 S HA 0.707 5.178 4.470 0.002 0.000 0.273 24 S C -0.268 174.524 174.600 0.320 0.000 1.339 24 S CA -0.378 57.936 58.200 0.190 0.000 1.028 24 S CB -0.006 63.254 63.200 0.100 0.000 0.906 24 S HN 0.680 nan 8.310 nan 0.000 0.528 25 F N -1.804 118.173 119.950 0.044 0.000 2.770 25 F HA 0.629 5.157 4.527 0.002 0.000 0.313 25 F C -0.754 175.091 175.800 0.075 0.000 1.154 25 F CA -1.179 56.851 58.000 0.050 0.000 0.923 25 F CB 0.788 39.810 39.000 0.036 0.000 1.301 25 F HN 0.520 nan 8.300 nan 0.000 0.449 26 T N -0.178 114.467 114.554 0.151 0.000 2.823 26 T HA 0.743 5.094 4.350 0.002 0.000 0.279 26 T C -1.601 173.244 174.700 0.242 0.000 0.998 26 T CA -0.631 61.498 62.100 0.047 0.000 0.994 26 T CB 1.646 70.554 68.868 0.066 0.000 0.960 26 T HN 1.200 nan 8.240 nan 0.000 0.448 27 Y N 3.207 123.490 120.300 -0.028 0.000 2.465 27 Y HA 0.398 4.949 4.550 0.002 0.000 0.323 27 Y C -2.573 173.351 175.900 0.041 0.000 1.191 27 Y CA -1.767 56.382 58.100 0.081 0.000 1.082 27 Y CB 2.332 40.930 38.460 0.230 0.000 1.334 27 Y HN 0.491 nan 8.280 nan 0.000 0.449 28 P HA 0.109 nan 4.420 nan 0.000 0.253 28 P C -1.151 175.987 177.300 -0.270 0.000 1.260 28 P CA 0.847 63.456 63.100 -0.819 0.000 0.800 28 P CB 0.432 31.700 31.700 -0.720 0.000 1.162 29 D N -3.546 116.779 120.400 -0.126 0.000 2.599 29 D HA 0.104 4.745 4.640 0.002 0.000 0.252 29 D C 0.965 177.259 176.300 -0.011 0.000 1.232 29 D CA -0.578 53.392 54.000 -0.051 0.000 0.819 29 D CB 0.022 40.781 40.800 -0.069 0.000 1.401 29 D HN -0.289 nan 8.370 nan 0.000 0.429 30 T N -2.216 112.342 114.554 0.006 0.000 2.869 30 T HA -0.162 4.189 4.350 0.002 0.000 0.270 30 T C 1.334 176.036 174.700 0.004 0.000 1.082 30 T CA 1.411 63.520 62.100 0.015 0.000 1.123 30 T CB -0.537 68.341 68.868 0.017 0.000 0.856 30 T HN 0.271 nan 8.240 nan 0.000 0.499 31 S N 0.742 116.437 115.700 -0.008 0.000 2.593 31 S HA 0.255 4.726 4.470 0.002 0.000 0.217 31 S C 0.896 175.491 174.600 -0.008 0.000 0.966 31 S CA -0.040 58.156 58.200 -0.006 0.000 0.914 31 S CB 0.103 63.297 63.200 -0.010 0.000 0.776 31 S HN 0.583 nan 8.310 nan 0.000 0.523 32 S N 3.772 119.460 115.700 -0.021 0.000 2.577 32 S HA 0.357 4.827 4.470 0.002 0.000 0.294 32 S C -2.935 171.626 174.600 -0.065 0.000 1.161 32 S CA -1.936 56.245 58.200 -0.032 0.000 1.143 32 S CB 0.531 63.707 63.200 -0.040 0.000 0.991 32 S HN 0.035 nan 8.310 nan 0.000 0.475 33 P HA 0.343 nan 4.420 nan 0.000 0.276 33 P C -0.620 176.556 177.300 -0.206 0.000 1.235 33 P CA -0.274 62.755 63.100 -0.118 0.000 0.772 33 P CB 0.452 32.116 31.700 -0.060 0.000 0.871 34 C N 2.510 121.569 119.300 -0.401 0.000 3.213 34 C HA 0.788 5.249 4.460 0.002 0.000 0.319 34 C C 0.066 174.778 174.990 -0.463 0.000 1.386 34 C CA -0.549 58.136 59.018 -0.556 0.000 1.494 34 C CB 1.989 29.086 27.740 -1.071 0.000 1.905 34 C HN 0.560 nan 8.230 nan 0.000 0.456 35 V N -1.205 118.618 119.914 -0.152 0.000 2.851 35 V HA 0.963 5.084 4.120 0.002 0.000 0.307 35 V C -0.455 175.859 176.094 0.367 0.000 1.129 35 V CA -0.368 62.043 62.300 0.185 0.000 0.932 35 V CB 1.113 33.060 31.823 0.208 0.000 1.024 35 V HN 1.444 nan 8.190 nan 0.000 0.426 36 A N 3.039 126.096 122.820 0.395 0.000 2.311 36 A HA 1.014 5.335 4.320 0.002 0.000 0.334 36 A C -0.509 177.111 177.584 0.059 0.000 1.139 36 A CA -0.520 51.643 52.037 0.211 0.000 0.830 36 A CB 1.962 20.996 19.000 0.056 0.000 1.234 36 A HN 2.316 nan 8.150 nan 0.000 0.483 37 V N 1.115 121.033 119.914 0.006 0.000 2.789 37 V HA 0.437 4.558 4.120 0.002 0.000 0.300 37 V C -0.888 175.182 176.094 -0.039 0.000 1.184 37 V CA -0.705 61.553 62.300 -0.071 0.000 0.930 37 V CB 1.841 33.527 31.823 -0.230 0.000 1.041 37 V HN 0.983 nan 8.190 nan 0.000 0.430 38 K N 6.124 126.497 120.400 -0.046 0.000 2.273 38 K HA 0.412 4.733 4.320 0.002 0.000 0.287 38 K C 0.727 177.322 176.600 -0.008 0.000 1.089 38 K CA -0.474 55.791 56.287 -0.037 0.000 0.909 38 K CB 0.888 33.360 32.500 -0.046 0.000 1.123 38 K HN 0.829 nan 8.250 nan 0.000 0.473 39 L N 3.083 124.317 121.223 0.018 0.000 2.131 39 L HA -0.106 4.235 4.340 0.002 0.000 0.210 39 L C 1.577 178.471 176.870 0.039 0.000 1.092 39 L CA 1.498 56.372 54.840 0.056 0.000 0.759 39 L CB -0.309 41.799 42.059 0.082 0.000 0.903 39 L HN 1.133 nan 8.230 nan 0.000 0.435 40 G N -1.026 107.782 108.800 0.014 0.000 2.254 40 G HA2 -0.169 3.792 3.960 0.002 0.000 0.225 40 G HA3 -0.169 3.792 3.960 0.002 0.000 0.225 40 G C 0.185 175.088 174.900 0.006 0.000 1.003 40 G CA -0.108 44.997 45.100 0.007 0.000 0.622 40 G HN 0.630 nan 8.290 nan 0.000 0.507 41 A N 0.985 123.812 122.820 0.013 0.000 2.422 41 A HA 0.844 5.165 4.320 0.002 0.000 0.302 41 A C -2.714 174.877 177.584 0.012 0.000 1.041 41 A CA -1.081 50.963 52.037 0.011 0.000 0.708 41 A CB 2.131 21.142 19.000 0.018 0.000 1.257 41 A HN 0.254 nan 8.150 nan 0.000 0.414 42 P HA 0.300 nan 4.420 nan 0.000 0.266 42 P C -0.195 177.116 177.300 0.017 0.000 1.195 42 P CA 0.357 63.458 63.100 0.002 0.000 0.768 42 P CB 0.900 32.597 31.700 -0.004 0.000 0.838 43 V N -0.064 119.863 119.914 0.023 0.000 3.078 43 V HA 0.640 4.761 4.120 0.002 0.000 0.311 43 V C -2.915 173.197 176.094 0.031 0.000 1.138 43 V CA -3.159 59.165 62.300 0.039 0.000 1.007 43 V CB 1.266 33.130 31.823 0.067 0.000 1.045 43 V HN 0.226 nan 8.190 nan 0.000 0.432 44 P HA 0.415 nan 4.420 nan 0.000 0.268 44 P C 0.935 178.251 177.300 0.026 0.000 1.204 44 P CA 1.779 64.896 63.100 0.029 0.000 0.768 44 P CB 0.900 32.621 31.700 0.035 0.000 0.842 45 G N 1.895 110.701 108.800 0.010 0.000 2.179 45 G HA2 -0.170 3.791 3.960 0.002 0.000 0.260 45 G HA3 -0.170 3.791 3.960 0.002 0.000 0.260 45 G C 0.606 175.493 174.900 -0.022 0.000 0.977 45 G CA -0.183 44.914 45.100 -0.005 0.000 0.641 45 G HN 0.898 nan 8.290 nan 0.000 0.533 46 G N -0.314 108.477 108.800 -0.014 0.000 2.390 46 G HA2 0.701 4.662 3.960 0.002 0.000 0.270 46 G HA3 0.701 4.662 3.960 0.002 0.000 0.270 46 G C 0.477 175.346 174.900 -0.052 0.000 1.211 46 G CA 0.456 45.537 45.100 -0.031 0.000 0.842 46 G HN 1.500 nan 8.290 nan 0.000 0.519 47 V N 0.683 120.549 119.914 -0.079 0.000 3.345 47 V HA 1.040 5.161 4.120 0.002 0.000 0.308 47 V C 0.921 176.875 176.094 -0.234 0.000 1.168 47 V CA -0.097 62.142 62.300 -0.102 0.000 1.024 47 V CB 0.777 32.571 31.823 -0.048 0.000 1.211 47 V HN 2.334 nan 8.190 nan 0.000 0.461 48 G N -0.084 108.439 108.800 -0.463 0.000 2.661 48 G HA2 -0.053 3.908 3.960 0.002 0.000 0.685 48 G HA3 -0.053 3.908 3.960 0.002 0.000 0.685 48 G C -1.715 172.835 174.900 -0.582 0.000 1.298 48 G CA -0.100 44.444 45.100 -0.928 0.000 0.855 48 G HN 0.847 nan 8.290 nan 0.000 0.560 49 P HA 0.015 nan 4.420 nan 0.000 0.222 49 P C 0.651 177.879 177.300 -0.120 0.000 1.147 49 P CA 1.879 64.868 63.100 -0.185 0.000 0.790 49 P CB 0.206 31.842 31.700 -0.106 0.000 0.780 50 D N -0.436 119.881 120.400 -0.140 0.000 2.402 50 D HA 0.029 4.670 4.640 0.002 0.000 0.216 50 D C -0.230 176.024 176.300 -0.076 0.000 1.128 50 D CA -0.185 53.765 54.000 -0.083 0.000 0.833 50 D CB -0.570 40.190 40.800 -0.068 0.000 0.971 50 D HN -0.206 nan 8.370 nan 0.000 0.503 51 D N 1.466 121.805 120.400 -0.102 0.000 2.692 51 D HA -0.198 4.442 4.640 0.002 0.000 0.233 51 D C -0.051 176.216 176.300 -0.054 0.000 1.172 51 D CA 1.149 55.104 54.000 -0.075 0.000 0.636 51 D CB -0.808 39.968 40.800 -0.040 0.000 1.028 51 D HN 0.578 nan 8.370 nan 0.000 0.419 52 D N -1.278 119.079 120.400 -0.070 0.000 2.538 52 D HA 0.071 4.712 4.640 0.002 0.000 0.241 52 D C 0.586 176.864 176.300 -0.037 0.000 1.297 52 D CA -0.236 53.743 54.000 -0.035 0.000 0.804 52 D CB -0.146 40.638 40.800 -0.027 0.000 1.122 52 D HN 0.289 nan 8.370 nan 0.000 0.519 53 I N 1.951 122.476 120.570 -0.076 0.000 2.342 53 I HA 0.346 4.516 4.170 0.002 0.000 0.291 53 I C 0.204 176.285 176.117 -0.060 0.000 1.010 53 I CA -0.963 60.294 61.300 -0.073 0.000 1.308 53 I CB 1.646 39.574 38.000 -0.120 0.000 1.400 53 I HN -0.087 nan 8.210 nan 0.000 0.488 54 V N 2.999 122.894 119.914 -0.031 0.000 3.102 54 V HA 1.025 5.146 4.120 0.002 0.000 0.312 54 V C -0.621 175.426 176.094 -0.078 0.000 1.135 54 V CA -0.691 61.560 62.300 -0.082 0.000 1.022 54 V CB 1.844 33.648 31.823 -0.032 0.000 1.056 54 V HN 0.811 nan 8.190 nan 0.000 0.436 55 A N 1.265 123.933 122.820 -0.254 0.000 2.549 55 A HA 0.969 5.290 4.320 0.002 0.000 0.297 55 A C -1.766 175.578 177.584 -0.400 0.000 1.061 55 A CA -0.589 51.386 52.037 -0.104 0.000 0.690 55 A CB 1.646 20.707 19.000 0.102 0.000 1.287 55 A HN 1.133 nan 8.150 nan 0.000 0.402 56 Y N -0.203 120.075 120.300 -0.037 0.000 2.615 56 Y HA 0.644 5.195 4.550 0.002 0.000 0.341 56 Y C 0.698 176.438 175.900 -0.268 0.000 1.089 56 Y CA -0.445 57.529 58.100 -0.209 0.000 1.049 56 Y CB 2.041 40.218 38.460 -0.472 0.000 1.296 56 Y HN 0.739 nan 8.280 nan 0.000 0.470 57 S N 0.080 115.729 115.700 -0.086 0.000 2.592 57 S HA 0.302 4.773 4.470 0.002 0.000 0.271 57 S C 0.635 175.097 174.600 -0.230 0.000 1.326 57 S CA -0.099 58.017 58.200 -0.140 0.000 1.024 57 S CB 0.849 63.995 63.200 -0.090 0.000 0.921 57 S HN 0.814 nan 8.310 nan 0.000 0.527 58 V N 3.180 122.990 119.914 -0.173 0.000 3.660 58 V HA 0.447 4.568 4.120 0.002 0.000 0.276 58 V C 0.334 176.363 176.094 -0.108 0.000 1.317 58 V CA 0.080 62.289 62.300 -0.151 0.000 1.097 58 V CB -0.684 31.131 31.823 -0.013 0.000 0.863 58 V HN 0.679 nan 8.190 nan 0.000 0.438 59 L N 2.017 123.179 121.223 -0.101 0.000 2.361 59 L HA 0.258 4.598 4.340 0.002 0.000 0.278 59 L C 0.614 177.424 176.870 -0.101 0.000 1.113 59 L CA -0.233 54.555 54.840 -0.086 0.000 0.849 59 L CB 0.761 42.808 42.059 -0.021 0.000 1.155 59 L HN 0.329 nan 8.230 nan 0.000 0.452 60 C N 3.715 122.967 119.300 -0.080 0.000 2.638 60 C HA 0.030 4.491 4.460 0.002 0.000 0.410 60 C C 2.010 177.026 174.990 0.043 0.000 1.404 60 C CA -0.088 58.947 59.018 0.028 0.000 1.651 60 C CB -0.114 27.703 27.740 0.129 0.000 2.495 60 C HN 0.985 nan 8.230 nan 0.000 0.606 61 T N 1.870 116.484 114.554 0.099 0.000 3.098 61 T HA -0.147 4.204 4.350 0.002 0.000 0.266 61 T C 1.546 176.414 174.700 0.280 0.000 1.145 61 T CA 1.685 63.897 62.100 0.188 0.000 1.092 61 T CB -0.550 68.391 68.868 0.122 0.000 0.908 61 T HN 0.945 nan 8.240 nan 0.000 0.526 62 H N 1.199 120.371 119.070 0.171 0.000 2.256 62 H HA 0.150 4.706 4.556 0.001 0.000 0.301 62 H C 1.336 176.751 175.328 0.145 0.000 1.062 62 H CA 1.199 57.337 56.048 0.149 0.000 1.283 62 H CB 0.021 29.873 29.762 0.150 0.000 1.379 62 H HN 0.347 nan 8.280 nan 0.000 0.493 63 M N -0.800 118.766 119.600 -0.058 0.000 2.511 63 M HA 0.183 4.664 4.480 0.002 0.000 0.387 63 M C 0.758 176.719 176.300 -0.564 0.000 1.112 63 M CA 0.530 55.731 55.300 -0.165 0.000 0.921 63 M CB 2.267 34.766 32.600 -0.168 0.000 1.501 63 M HN 0.596 nan 8.290 nan 0.000 0.538 64 G N 0.806 109.045 108.800 -0.936 0.000 2.179 64 G HA2 -0.233 3.728 3.960 0.002 0.000 0.260 64 G HA3 -0.233 3.728 3.960 0.002 0.000 0.260 64 G C 0.087 174.610 174.900 -0.628 0.000 0.977 64 G CA -0.215 43.946 45.100 -1.565 0.000 0.641 64 G HN 0.500 nan 8.290 nan 0.000 0.533 65 c N 2.250 120.646 118.600 -0.340 0.000 2.648 65 c HA 0.431 5.002 4.570 0.002 0.000 0.419 65 c C -1.200 172.812 174.090 -0.130 0.000 1.352 65 c CA -0.876 55.333 56.329 -0.200 0.000 1.816 65 c CB 0.512 42.917 42.510 -0.174 0.000 2.598 65 c HN 0.384 nan 8.230 nan 0.000 0.598 66 P HA 0.160 nan 4.420 nan 0.000 0.267 66 P C 0.087 177.390 177.300 0.006 0.000 1.205 66 P CA 0.355 63.431 63.100 -0.039 0.000 0.765 66 P CB 0.455 32.141 31.700 -0.024 0.000 0.828 67 T N -0.299 114.290 114.554 0.058 0.000 2.902 67 T HA 0.590 4.941 4.350 0.002 0.000 0.280 67 T C 0.069 174.890 174.700 0.201 0.000 0.992 67 T CA -0.724 61.462 62.100 0.143 0.000 1.015 67 T CB 0.722 69.733 68.868 0.238 0.000 1.044 67 T HN 0.332 nan 8.240 nan 0.000 0.520 68 S N 0.737 116.554 115.700 0.195 0.000 2.503 68 S HA 0.459 4.930 4.470 0.002 0.000 0.301 68 S C -1.023 173.663 174.600 0.143 0.000 1.087 68 S CA -1.012 57.290 58.200 0.170 0.000 1.042 68 S CB 0.855 64.103 63.200 0.079 0.000 1.043 68 S HN 0.799 nan 8.310 nan 0.000 0.489 69 Y N 2.604 122.873 120.300 -0.051 0.000 2.359 69 Y HA 0.343 4.894 4.550 0.001 0.000 0.334 69 Y C -0.044 175.721 175.900 -0.224 0.000 1.058 69 Y CA -0.129 57.745 58.100 -0.376 0.000 1.244 69 Y CB 0.734 38.926 38.460 -0.446 0.000 1.187 69 Y HN 0.802 nan 8.280 nan 0.000 0.510 70 D N 4.021 123.938 120.400 -0.805 0.000 2.373 70 D HA 0.120 4.761 4.640 0.002 0.000 0.227 70 D C 0.221 176.056 176.300 -0.776 0.000 1.091 70 D CA 0.042 53.718 54.000 -0.540 0.000 0.840 70 D CB 1.692 42.279 40.800 -0.355 0.000 1.060 70 D HN 0.776 nan 8.370 nan 0.000 0.502 71 S N 1.884 117.358 115.700 -0.376 0.000 2.382 71 S HA -0.168 4.303 4.470 0.002 0.000 0.228 71 S C 2.044 176.562 174.600 -0.137 0.000 1.027 71 S CA 1.392 59.505 58.200 -0.145 0.000 0.991 71 S CB 0.006 63.246 63.200 0.066 0.000 0.823 71 S HN 0.702 nan 8.310 nan 0.000 0.469 72 S N 2.089 117.709 115.700 -0.134 0.000 2.368 72 S HA -0.088 4.383 4.470 0.002 0.000 0.224 72 S C 1.901 176.435 174.600 -0.109 0.000 1.029 72 S CA 1.293 59.438 58.200 -0.092 0.000 0.988 72 S CB -0.549 62.607 63.200 -0.072 0.000 0.838 72 S HN 0.607 nan 8.310 nan 0.000 0.462 73 S N 0.702 116.300 115.700 -0.170 0.000 2.517 73 S HA 0.294 4.765 4.470 0.002 0.000 0.214 73 S C 0.403 174.893 174.600 -0.182 0.000 0.991 73 S CA -0.264 57.846 58.200 -0.149 0.000 0.906 73 S CB -0.582 62.532 63.200 -0.143 0.000 0.789 73 S HN 0.495 nan 8.310 nan 0.000 0.513 74 K N 1.924 122.134 120.400 -0.317 0.000 3.244 74 K HA -0.136 4.185 4.320 0.002 0.000 0.270 74 K C -0.261 176.160 176.600 -0.300 0.000 1.016 74 K CA 0.896 56.994 56.287 -0.314 0.000 0.754 74 K CB -2.557 29.934 32.500 -0.014 0.000 1.326 74 K HN 0.814 nan 8.250 nan 0.000 0.465 75 T N -3.099 111.133 114.554 -0.537 0.000 2.841 75 T HA 0.731 5.082 4.350 0.002 0.000 0.296 75 T C -0.640 173.789 174.700 -0.452 0.000 1.166 75 T CA -0.992 60.937 62.100 -0.285 0.000 1.007 75 T CB 1.301 70.095 68.868 -0.124 0.000 1.253 75 T HN 0.066 nan 8.240 nan 0.000 0.511 76 F N 1.071 121.023 119.950 0.004 0.000 2.444 76 F HA 0.659 5.186 4.527 0.001 0.000 0.342 76 F C 0.587 176.447 175.800 0.101 0.000 1.121 76 F CA -0.569 57.481 58.000 0.082 0.000 0.997 76 F CB 2.203 41.282 39.000 0.132 0.000 1.130 76 F HN 0.578 nan 8.300 nan 0.000 0.454 77 S N 1.962 117.774 115.700 0.186 0.000 2.472 77 S HA 0.412 4.883 4.470 0.002 0.000 0.303 77 S C -1.037 173.628 174.600 0.107 0.000 1.099 77 S CA -0.697 57.565 58.200 0.102 0.000 1.077 77 S CB 1.587 64.804 63.200 0.029 0.000 1.031 77 S HN 0.774 nan 8.310 nan 0.000 0.487 78 C N 6.213 125.548 119.300 0.059 0.000 2.281 78 C HA 0.568 5.029 4.460 0.002 0.000 0.325 78 C C -1.295 173.600 174.990 -0.158 0.000 1.282 78 C CA -2.115 56.901 59.018 -0.003 0.000 1.640 78 C CB 0.457 28.225 27.740 0.046 0.000 2.288 78 C HN 0.714 nan 8.230 nan 0.000 0.507 79 P HA 0.052 nan 4.420 nan 0.000 0.236 79 P C 1.320 178.248 177.300 -0.620 0.000 1.177 79 P CA 0.831 63.735 63.100 -0.326 0.000 0.773 79 P CB -0.009 31.593 31.700 -0.164 0.000 0.878 80 c N -0.879 117.366 118.600 -0.591 0.000 2.500 80 c HA -0.001 4.570 4.570 0.002 0.000 0.279 80 c C 1.865 175.258 174.090 -1.160 0.000 1.288 80 c CA 1.000 56.833 56.329 -0.827 0.000 1.710 80 c CB -1.872 40.161 42.510 -0.796 0.000 2.052 80 c HN 0.401 nan 8.230 nan 0.000 0.488 81 H N -2.611 116.177 119.070 -0.470 0.000 2.885 81 H HA 0.306 4.863 4.556 0.002 0.000 0.254 81 H C 0.063 175.302 175.328 -0.150 0.000 1.185 81 H CA -0.354 55.530 56.048 -0.274 0.000 1.029 81 H CB -0.005 29.778 29.762 0.036 0.000 1.743 81 H HN 0.233 nan 8.280 nan 0.000 0.632 82 F N -0.163 119.796 119.950 0.015 0.000 3.074 82 F HA -0.278 4.250 4.527 0.001 0.000 0.289 82 F C 0.059 175.811 175.800 -0.080 0.000 0.863 82 F CA 0.500 58.483 58.000 -0.029 0.000 1.121 82 F CB -2.645 36.339 39.000 -0.026 0.000 1.169 82 F HN 0.071 nan 8.300 nan 0.000 0.570 83 T N 0.406 114.932 114.554 -0.048 0.000 2.910 83 T HA 0.419 4.770 4.350 0.002 0.000 0.293 83 T C 0.089 174.602 174.700 -0.312 0.000 1.015 83 T CA -0.288 61.675 62.100 -0.228 0.000 1.094 83 T CB 2.004 70.682 68.868 -0.317 0.000 0.968 83 T HN 0.368 nan 8.240 nan 0.000 0.521 84 E N 1.543 121.474 120.200 -0.449 0.000 2.246 84 E HA 0.477 4.828 4.350 0.002 0.000 0.266 84 E C -1.545 174.794 176.600 -0.435 0.000 0.880 84 E CA -0.648 55.567 56.400 -0.308 0.000 0.762 84 E CB 0.863 30.487 29.700 -0.125 0.000 1.180 84 E HN 0.435 nan 8.360 nan 0.000 0.416 85 F N 1.951 121.925 119.950 0.040 0.000 2.450 85 F HA 0.304 4.832 4.527 0.001 0.000 0.332 85 F C 0.370 176.191 175.800 0.035 0.000 1.093 85 F CA -0.941 57.071 58.000 0.021 0.000 1.003 85 F CB 1.310 40.295 39.000 -0.026 0.000 1.151 85 F HN 0.328 nan 8.300 nan 0.000 0.474 86 D N 1.679 122.194 120.400 0.191 0.000 2.313 86 D HA 0.344 4.985 4.640 0.002 0.000 0.239 86 D C 0.661 177.045 176.300 0.141 0.000 1.142 86 D CA 0.009 54.086 54.000 0.128 0.000 0.847 86 D CB 1.795 42.651 40.800 0.093 0.000 1.082 86 D HN 0.648 nan 8.370 nan 0.000 0.480 87 A N 4.023 126.953 122.820 0.184 0.000 2.119 87 A HA -0.081 4.240 4.320 0.002 0.000 0.217 87 A C 1.505 179.297 177.584 0.347 0.000 1.153 87 A CA 0.883 53.108 52.037 0.315 0.000 0.692 87 A CB -0.094 19.201 19.000 0.491 0.000 0.799 87 A HN 0.678 nan 8.150 nan 0.000 0.458 88 E N -0.589 119.740 120.200 0.215 0.000 2.479 88 E HA 0.047 4.398 4.350 0.002 0.000 0.193 88 E C -0.149 176.541 176.600 0.150 0.000 1.049 88 E CA 0.126 56.629 56.400 0.171 0.000 0.870 88 E CB 0.273 30.040 29.700 0.112 0.000 0.944 88 E HN 0.157 nan 8.360 nan 0.000 0.492 89 K N 0.274 120.774 120.400 0.168 0.000 3.239 89 K HA 0.299 4.620 4.320 0.002 0.000 0.204 89 K C -0.288 176.419 176.600 0.179 0.000 1.126 89 K CA -0.376 55.995 56.287 0.140 0.000 0.948 89 K CB 0.975 33.537 32.500 0.105 0.000 0.818 89 K HN 0.079 nan 8.250 nan 0.000 0.480 90 A N 0.552 123.523 122.820 0.251 0.000 2.715 90 A HA -0.197 4.124 4.320 0.002 0.000 0.301 90 A C 1.119 178.922 177.584 0.364 0.000 1.515 90 A CA 1.547 53.777 52.037 0.321 0.000 0.816 90 A CB -2.175 16.931 19.000 0.176 0.000 1.004 90 A HN 0.974 nan 8.150 nan 0.000 0.483 91 G N -2.273 106.674 108.800 0.245 0.000 2.157 91 G HA2 -0.267 3.694 3.960 0.002 0.000 0.248 91 G HA3 -0.267 3.694 3.960 0.002 0.000 0.248 91 G C 0.055 175.060 174.900 0.175 0.000 0.979 91 G CA 1.037 46.149 45.100 0.021 0.000 0.650 91 G HN 1.819 nan 8.290 nan 0.000 0.529 92 Q N 0.074 119.980 119.800 0.177 0.000 2.269 92 Q HA 0.326 4.667 4.340 0.002 0.000 0.300 92 Q C 0.964 177.081 176.000 0.194 0.000 1.070 92 Q CA -0.019 55.886 55.803 0.170 0.000 0.957 92 Q CB 0.234 29.040 28.738 0.113 0.000 1.131 92 Q HN 0.564 nan 8.270 nan 0.000 0.377 93 M N 5.200 124.908 119.600 0.180 0.000 2.219 93 M HA 0.051 4.532 4.480 0.002 0.000 0.353 93 M C 0.023 176.291 176.300 -0.053 0.000 1.304 93 M CA 0.235 55.529 55.300 -0.011 0.000 1.115 93 M CB 0.561 33.130 32.600 -0.053 0.000 1.664 93 M HN 0.808 nan 8.290 nan 0.000 0.459 94 I N 3.452 123.954 120.570 -0.115 0.000 2.731 94 I HA 0.063 4.234 4.170 0.002 0.000 0.260 94 I C 0.494 176.560 176.117 -0.085 0.000 1.138 94 I CA 0.212 61.469 61.300 -0.072 0.000 1.461 94 I CB 0.590 38.551 38.000 -0.066 0.000 1.128 94 I HN 0.739 nan 8.210 nan 0.000 0.438 95 C N 0.386 119.605 119.300 -0.135 0.000 3.199 95 C HA 0.685 5.145 4.460 0.002 0.000 0.392 95 C C -0.341 174.551 174.990 -0.163 0.000 1.050 95 C CA 0.154 59.105 59.018 -0.112 0.000 1.222 95 C CB 0.600 28.294 27.740 -0.076 0.000 1.595 95 C HN 0.659 nan 8.230 nan 0.000 0.560 96 G N 4.297 113.015 108.800 -0.136 0.000 2.341 96 G HA2 0.329 4.290 3.960 0.002 0.000 0.293 96 G HA3 0.329 4.290 3.960 0.002 0.000 0.293 96 G C -0.518 174.280 174.900 -0.169 0.000 1.298 96 G CA -0.064 44.939 45.100 -0.162 0.000 0.868 96 G HN 0.630 nan 8.290 nan 0.000 0.540 97 E N -0.449 119.592 120.200 -0.264 0.000 2.474 97 E HA 0.392 4.742 4.350 0.002 0.000 0.195 97 E C 1.411 177.761 176.600 -0.417 0.000 1.039 97 E CA 0.534 56.691 56.400 -0.404 0.000 0.881 97 E CB 0.759 30.065 29.700 -0.656 0.000 0.970 97 E HN 0.835 nan 8.360 nan 0.000 0.486 98 A N 1.213 123.906 122.820 -0.212 0.000 2.313 98 A HA 0.310 4.631 4.320 0.002 0.000 0.261 98 A C 1.095 178.719 177.584 0.067 0.000 1.090 98 A CA 0.242 52.307 52.037 0.047 0.000 0.807 98 A CB 0.258 19.416 19.000 0.262 0.000 1.055 98 A HN 0.129 nan 8.150 nan 0.000 0.492 99 T N -2.538 112.090 114.554 0.123 0.000 3.182 99 T HA 0.611 4.962 4.350 0.002 0.000 0.277 99 T C 0.044 174.807 174.700 0.105 0.000 1.013 99 T CA 0.486 62.642 62.100 0.093 0.000 0.900 99 T CB -0.360 68.557 68.868 0.081 0.000 1.098 99 T HN 1.695 nan 8.240 nan 0.000 0.543 100 A N 0.423 123.331 122.820 0.146 0.000 2.609 100 A HA 0.689 5.009 4.320 0.002 0.000 0.291 100 A C -1.536 176.154 177.584 0.177 0.000 1.096 100 A CA -0.855 51.260 52.037 0.129 0.000 0.684 100 A CB 0.981 20.038 19.000 0.096 0.000 1.282 100 A HN 0.177 nan 8.150 nan 0.000 0.412 101 D N 0.005 120.480 120.400 0.125 0.000 2.360 101 D HA 0.379 5.020 4.640 0.002 0.000 0.242 101 D C 0.066 176.319 176.300 -0.078 0.000 1.184 101 D CA 0.086 54.157 54.000 0.118 0.000 0.930 101 D CB 0.557 41.419 40.800 0.103 0.000 1.161 101 D HN 0.420 nan 8.370 nan 0.000 0.447 102 L N 2.604 123.611 121.223 -0.359 0.000 2.462 102 L HA 0.244 4.585 4.340 0.002 0.000 0.272 102 L C -2.310 174.447 176.870 -0.190 0.000 1.166 102 L CA -1.083 53.352 54.840 -0.675 0.000 0.880 102 L CB 0.260 41.654 42.059 -1.108 0.000 1.142 102 L HN 0.183 nan 8.230 nan 0.000 0.473 103 P HA 0.036 nan 4.420 nan 0.000 0.262 103 P C -1.260 176.086 177.300 0.077 0.000 1.182 103 P CA 0.266 63.361 63.100 -0.008 0.000 0.761 103 P CB 0.295 31.984 31.700 -0.018 0.000 0.795 104 R N 3.076 123.608 120.500 0.052 0.000 2.338 104 R HA 0.426 4.767 4.340 0.002 0.000 0.317 104 R C -1.048 175.176 176.300 -0.127 0.000 0.968 104 R CA -0.800 55.239 56.100 -0.100 0.000 0.849 104 R CB 0.810 31.030 30.300 -0.133 0.000 1.128 104 R HN 0.202 nan 8.270 nan 0.000 0.448 105 V N 6.388 126.205 119.914 -0.161 0.000 2.498 105 V HA 0.198 4.319 4.120 0.002 0.000 0.279 105 V C 0.360 176.372 176.094 -0.137 0.000 1.048 105 V CA -0.503 61.757 62.300 -0.067 0.000 0.967 105 V CB 1.253 33.108 31.823 0.054 0.000 0.988 105 V HN 0.657 nan 8.190 nan 0.000 0.473 106 L N 6.237 127.379 121.223 -0.134 0.000 2.290 106 L HA 0.458 4.799 4.340 0.002 0.000 0.284 106 L C -0.392 176.384 176.870 -0.156 0.000 1.078 106 L CA -0.115 54.640 54.840 -0.141 0.000 0.815 106 L CB 0.622 42.602 42.059 -0.132 0.000 1.162 106 L HN 0.419 nan 8.230 nan 0.000 0.435 107 L N 4.635 125.779 121.223 -0.132 0.000 2.313 107 L HA 0.516 4.856 4.340 0.002 0.000 0.283 107 L C 0.068 176.897 176.870 -0.068 0.000 1.013 107 L CA -0.489 54.275 54.840 -0.126 0.000 0.816 107 L CB 1.791 43.777 42.059 -0.121 0.000 1.236 107 L HN 0.595 nan 8.230 nan 0.000 0.419 108 R N 2.924 123.385 120.500 -0.066 0.000 2.254 108 R HA 0.279 4.620 4.340 0.002 0.000 0.318 108 R C -1.573 174.736 176.300 0.016 0.000 1.031 108 R CA -0.420 55.664 56.100 -0.028 0.000 0.905 108 R CB 0.881 31.150 30.300 -0.052 0.000 1.050 108 R HN 0.549 nan 8.270 nan 0.000 0.456 109 Y N 4.141 124.397 120.300 -0.074 0.000 2.335 109 Y HA 0.282 4.833 4.550 0.001 0.000 0.338 109 Y C -1.070 174.799 175.900 -0.052 0.000 0.977 109 Y CA -0.695 57.365 58.100 -0.067 0.000 1.114 109 Y CB 1.434 39.857 38.460 -0.062 0.000 1.182 109 Y HN 0.579 nan 8.280 nan 0.000 0.463 110 D N 5.507 125.434 120.400 -0.789 0.000 2.349 110 D HA 0.270 4.911 4.640 0.002 0.000 0.232 110 D C 0.548 176.341 176.300 -0.845 0.000 1.071 110 D CA 0.095 53.734 54.000 -0.601 0.000 0.832 110 D CB 2.059 42.658 40.800 -0.334 0.000 1.086 110 D HN 0.867 nan 8.370 nan 0.000 0.504 111 A N 2.857 125.366 122.820 -0.519 0.000 1.908 111 A HA -0.164 4.157 4.320 0.002 0.000 0.218 111 A C 2.063 179.535 177.584 -0.187 0.000 1.181 111 A CA 2.083 53.960 52.037 -0.266 0.000 0.627 111 A CB -0.327 18.643 19.000 -0.050 0.000 0.818 111 A HN 0.615 nan 8.150 nan 0.000 0.445 112 A N 0.251 122.971 122.820 -0.167 0.000 1.849 112 A HA -0.151 4.170 4.320 0.002 0.000 0.217 112 A C 2.489 180.006 177.584 -0.111 0.000 1.202 112 A CA 2.848 54.819 52.037 -0.110 0.000 0.629 112 A CB -1.102 17.841 19.000 -0.095 0.000 0.834 112 A HN 1.145 nan 8.150 nan 0.000 0.447 113 S N -1.959 113.652 115.700 -0.147 0.000 2.558 113 S HA 0.148 4.619 4.470 0.002 0.000 0.217 113 S C 0.622 175.149 174.600 -0.122 0.000 0.975 113 S CA 1.147 59.276 58.200 -0.117 0.000 0.912 113 S CB -0.075 63.059 63.200 -0.109 0.000 0.776 113 S HN 0.656 nan 8.310 nan 0.000 0.526 114 D N 0.325 120.598 120.400 -0.211 0.000 3.059 114 D HA -0.179 4.462 4.640 0.002 0.000 0.220 114 D C 0.142 176.413 176.300 -0.048 0.000 1.169 114 D CA 0.902 54.837 54.000 -0.109 0.000 0.902 114 D CB -1.489 39.346 40.800 0.059 0.000 1.116 114 D HN 0.815 nan 8.370 nan 0.000 0.417 115 A N -0.101 122.616 122.820 -0.173 0.000 2.322 115 A HA 0.633 4.954 4.320 0.002 0.000 0.269 115 A C 0.027 177.580 177.584 -0.051 0.000 1.094 115 A CA -0.208 51.773 52.037 -0.092 0.000 0.807 115 A CB 0.704 19.639 19.000 -0.108 0.000 1.047 115 A HN 0.299 nan 8.150 nan 0.000 0.487 116 L N 1.931 123.142 121.223 -0.019 0.000 2.319 116 L HA 0.436 4.777 4.340 0.002 0.000 0.281 116 L C -0.496 176.297 176.870 -0.128 0.000 1.005 116 L CA -0.211 54.616 54.840 -0.020 0.000 0.828 116 L CB 2.105 44.141 42.059 -0.039 0.000 1.227 116 L HN 0.734 nan 8.230 nan 0.000 0.415 117 T N 1.996 116.472 114.554 -0.131 0.000 2.812 117 T HA 0.547 4.897 4.350 0.002 0.000 0.282 117 T C 0.068 174.629 174.700 -0.233 0.000 0.990 117 T CA -0.542 61.456 62.100 -0.171 0.000 0.960 117 T CB 1.828 70.629 68.868 -0.111 0.000 0.948 117 T HN 0.583 nan 8.240 nan 0.000 0.438 118 A N 2.391 124.988 122.820 -0.372 0.000 2.404 118 A HA 0.483 4.804 4.320 0.002 0.000 0.273 118 A C 1.210 178.511 177.584 -0.472 0.000 1.144 118 A CA -0.470 51.207 52.037 -0.600 0.000 0.806 118 A CB -0.207 18.117 19.000 -1.125 0.000 1.080 118 A HN 1.088 nan 8.150 nan 0.000 0.509 119 V N 0.461 120.223 119.914 -0.253 0.000 3.432 119 V HA 0.664 4.785 4.120 0.002 0.000 0.298 119 V C 0.551 176.635 176.094 -0.017 0.000 1.464 119 V CA 0.566 62.846 62.300 -0.033 0.000 1.046 119 V CB -0.415 31.384 31.823 -0.040 0.000 0.887 119 V HN 1.508 nan 8.190 nan 0.000 0.441 120 G N -0.589 108.142 108.800 -0.115 0.000 2.441 120 G HA2 0.568 4.529 3.960 0.002 0.000 0.294 120 G HA3 0.568 4.529 3.960 0.002 0.000 0.294 120 G C -1.978 172.745 174.900 -0.295 0.000 1.393 120 G CA -0.051 44.760 45.100 -0.482 0.000 0.796 120 G HN 0.491 nan 8.290 nan 0.000 0.494 121 V N 0.556 120.186 119.914 -0.473 0.000 2.686 121 V HA 0.520 4.641 4.120 0.002 0.000 0.306 121 V C -1.405 174.636 176.094 -0.088 0.000 1.065 121 V CA -0.698 61.529 62.300 -0.123 0.000 0.894 121 V CB 1.965 33.829 31.823 0.067 0.000 1.004 121 V HN 0.790 nan 8.190 nan 0.000 0.424 122 D N 3.265 123.638 120.400 -0.046 0.000 2.443 122 D HA 0.637 5.278 4.640 0.002 0.000 0.221 122 D C 0.244 176.553 176.300 0.016 0.000 1.097 122 D CA 1.269 55.260 54.000 -0.015 0.000 0.865 122 D CB 0.999 41.787 40.800 -0.019 0.000 1.034 122 D HN 1.087 nan 8.370 nan 0.000 0.511 123 G N 1.780 110.599 108.800 0.033 0.000 2.381 123 G HA2 0.127 4.088 3.960 0.002 0.000 0.672 123 G HA3 0.127 4.088 3.960 0.002 0.000 0.672 123 G C -1.928 173.001 174.900 0.048 0.000 1.324 123 G CA -0.824 44.299 45.100 0.037 0.000 0.975 123 G HN 0.536 nan 8.290 nan 0.000 0.593 124 L N 0.872 122.119 121.223 0.040 0.000 2.305 124 L HA 0.755 5.096 4.340 0.002 0.000 0.284 124 L C 0.556 177.444 176.870 0.030 0.000 1.013 124 L CA -0.928 53.934 54.840 0.037 0.000 0.819 124 L CB 0.937 43.011 42.059 0.024 0.000 1.227 124 L HN 0.582 nan 8.230 nan 0.000 0.417 125 I N 4.521 125.108 120.570 0.029 0.000 2.813 125 I HA -0.019 4.152 4.170 0.002 0.000 0.287 125 I C -0.051 176.090 176.117 0.039 0.000 1.196 125 I CA -0.108 61.212 61.300 0.033 0.000 1.421 125 I CB 0.232 38.245 38.000 0.023 0.000 1.365 125 I HN 0.613 nan 8.210 nan 0.000 0.591 126 Y N 4.706 124.989 120.300 -0.028 0.000 2.511 126 Y HA 0.234 4.784 4.550 0.001 0.000 0.347 126 Y C 1.337 177.224 175.900 -0.022 0.000 1.257 126 Y CA 0.562 58.650 58.100 -0.020 0.000 1.469 126 Y CB 0.546 38.996 38.460 -0.017 0.000 1.353 126 Y HN 0.810 nan 8.280 nan 0.000 0.617 127 G N 3.621 111.590 108.800 -1.385 0.000 2.175 127 G HA2 -0.311 3.649 3.960 0.002 0.000 0.265 127 G HA3 -0.311 3.649 3.960 0.002 0.000 0.265 127 G C -0.167 174.505 174.900 -0.379 0.000 0.979 127 G CA 0.605 45.125 45.100 -0.966 0.000 0.663 127 G HN 0.968 nan 8.290 nan 0.000 0.533 128 R N -1.275 119.066 120.500 -0.266 0.000 2.725 128 R HA 0.674 5.015 4.340 0.002 0.000 0.277 128 R C 0.755 176.981 176.300 -0.123 0.000 0.987 128 R CA -0.302 55.705 56.100 -0.156 0.000 0.901 128 R CB 0.989 31.223 30.300 -0.110 0.000 1.207 128 R HN 0.140 nan 8.270 nan 0.000 0.463 129 Q N 1.341 121.081 119.800 -0.099 0.000 2.224 129 Q HA 0.027 4.368 4.340 0.002 0.000 0.203 129 Q C -0.356 175.605 176.000 -0.064 0.000 0.970 129 Q CA 1.556 57.313 55.803 -0.076 0.000 0.865 129 Q CB 0.250 28.948 28.738 -0.067 0.000 0.922 129 Q HN 0.678 nan 8.270 nan 0.000 0.445 130 A N -0.635 122.142 122.820 -0.072 0.000 2.609 130 A HA 0.387 4.708 4.320 0.002 0.000 0.291 130 A C -0.515 177.020 177.584 -0.082 0.000 1.096 130 A CA -0.682 51.313 52.037 -0.069 0.000 0.684 130 A CB 0.863 19.812 19.000 -0.086 0.000 1.282 130 A HN 0.172 nan 8.150 nan 0.000 0.412 131 N N -0.418 118.239 118.700 -0.072 0.000 2.188 131 N HA -0.051 4.690 4.740 0.002 0.000 0.184 131 N C 0.375 175.779 175.510 -0.175 0.000 1.018 131 N CA 1.376 54.388 53.050 -0.063 0.000 0.858 131 N CB -0.008 38.540 38.487 0.102 0.000 0.989 131 N HN 0.403 nan 8.380 nan 0.000 0.426 132 V N 2.705 122.444 119.914 -0.290 0.000 2.333 132 V HA 0.307 4.428 4.120 0.002 0.000 0.274 132 V C 0.576 176.555 176.094 -0.191 0.000 1.028 132 V CA -0.427 61.691 62.300 -0.302 0.000 0.851 132 V CB 0.868 32.429 31.823 -0.436 0.000 1.000 132 V HN -0.007 nan 8.190 nan 0.000 0.456 133 I N 0.000 120.483 120.570 -0.145 0.000 2.984 133 I HA 0.000 4.171 4.170 0.002 0.000 0.288 133 I CA 0.000 61.236 61.300 -0.107 0.000 1.566 133 I CB 0.000 37.948 38.000 -0.087 0.000 1.214 133 I HN 0.000 nan 8.210 nan 0.000 0.494