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 1re2_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.617 176.600 0.029 0.000 0.988 1 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 1 K CB 0.000 32.410 32.500 -0.150 0.000 1.064 2 V N 2.007 121.924 119.914 0.005 0.000 2.357 2 V HA 0.459 4.582 4.120 0.006 0.000 0.284 2 V C -0.635 175.498 176.094 0.064 0.000 1.018 2 V CA -0.575 61.788 62.300 0.105 0.000 0.841 2 V CB 0.370 32.239 31.823 0.077 0.000 0.991 2 V HN 0.542 nan 8.190 nan 0.000 0.437 3 F N 2.203 122.165 119.950 0.020 0.000 2.390 3 F HA 0.377 4.907 4.527 0.005 0.000 0.307 3 F C 1.089 176.849 175.800 -0.066 0.000 1.227 3 F CA -0.310 57.651 58.000 -0.064 0.000 1.179 3 F CB 0.584 39.483 39.000 -0.168 0.000 1.280 3 F HN 0.431 nan 8.300 nan 0.000 0.548 4 E N 0.317 120.554 120.200 0.062 0.000 2.191 4 E HA 0.250 4.604 4.350 0.006 0.000 0.274 4 E C 0.718 177.224 176.600 -0.156 0.000 0.948 4 E CA -0.715 55.684 56.400 -0.000 0.000 0.802 4 E CB 1.973 31.671 29.700 -0.003 0.000 1.137 4 E HN 0.503 nan 8.360 nan 0.000 0.397 5 R N 1.546 121.920 120.500 -0.210 0.000 2.196 5 R HA -0.288 4.055 4.340 0.006 0.000 0.244 5 R C 1.653 177.834 176.300 -0.198 0.000 1.121 5 R CA 2.694 58.608 56.100 -0.310 0.000 0.930 5 R CB -0.548 29.741 30.300 -0.019 0.000 0.890 5 R HN 0.670 nan 8.270 nan 0.000 0.435 6 c N 0.196 118.748 118.600 -0.080 0.000 2.432 6 c HA -0.003 4.570 4.570 0.006 0.000 0.282 6 c C 2.477 176.549 174.090 -0.031 0.000 1.388 6 c CA 0.577 56.880 56.329 -0.043 0.000 1.777 6 c CB -0.884 41.616 42.510 -0.016 0.000 1.882 6 c HN 0.644 nan 8.230 nan 0.000 0.520 7 E N 0.537 120.730 120.200 -0.013 0.000 2.072 7 E HA -0.183 4.170 4.350 0.006 0.000 0.190 7 E C 2.052 178.702 176.600 0.083 0.000 0.982 7 E CA 0.837 57.270 56.400 0.054 0.000 0.803 7 E CB -0.110 29.643 29.700 0.088 0.000 0.755 7 E HN 0.467 nan 8.360 nan 0.000 0.453 8 L N 0.918 122.142 121.223 0.003 0.000 2.093 8 L HA -0.053 4.290 4.340 0.006 0.000 0.208 8 L C 2.234 178.990 176.870 -0.190 0.000 1.085 8 L CA 1.986 56.683 54.840 -0.238 0.000 0.755 8 L CB -0.730 41.008 42.059 -0.535 0.000 0.904 8 L HN 0.156 nan 8.230 nan 0.000 0.435 9 A N -0.305 122.438 122.820 -0.129 0.000 1.883 9 A HA -0.238 4.086 4.320 0.006 0.000 0.217 9 A C 2.419 179.979 177.584 -0.040 0.000 1.186 9 A CA 1.952 53.953 52.037 -0.061 0.000 0.624 9 A CB -0.530 18.457 19.000 -0.022 0.000 0.822 9 A HN 0.496 nan 8.150 nan 0.000 0.444 10 R N -1.185 119.298 120.500 -0.028 0.000 2.092 10 R HA -0.063 4.281 4.340 0.006 0.000 0.231 10 R C 2.273 178.559 176.300 -0.022 0.000 1.119 10 R CA 1.668 57.760 56.100 -0.014 0.000 0.970 10 R CB -0.783 29.516 30.300 -0.001 0.000 0.864 10 R HN 0.522 nan 8.270 nan 0.000 0.440 11 T N 1.859 116.398 114.554 -0.026 0.000 2.708 11 T HA -0.069 4.285 4.350 0.006 0.000 0.266 11 T C 1.908 176.557 174.700 -0.085 0.000 1.037 11 T CA 1.051 63.134 62.100 -0.029 0.000 1.146 11 T CB -0.118 68.765 68.868 0.026 0.000 0.865 11 T HN 0.126 nan 8.240 nan 0.000 0.435 12 L N 0.483 121.628 121.223 -0.130 0.000 2.141 12 L HA -0.035 4.308 4.340 0.006 0.000 0.209 12 L C 2.603 179.403 176.870 -0.116 0.000 1.094 12 L CA 0.926 55.670 54.840 -0.161 0.000 0.763 12 L CB -0.403 41.549 42.059 -0.178 0.000 0.908 12 L HN 0.151 nan 8.230 nan 0.000 0.437 13 K N 0.843 121.205 120.400 -0.065 0.000 2.032 13 K HA -0.172 4.151 4.320 0.006 0.000 0.209 13 K C 2.172 178.752 176.600 -0.032 0.000 1.048 13 K CA 1.560 57.829 56.287 -0.030 0.000 0.927 13 K CB -0.101 32.393 32.500 -0.010 0.000 0.712 13 K HN 0.076 nan 8.250 nan 0.000 0.441 14 R N -0.268 120.211 120.500 -0.036 0.000 2.148 14 R HA 0.018 4.361 4.340 0.006 0.000 0.227 14 R C 1.777 178.049 176.300 -0.046 0.000 1.103 14 R CA 1.162 57.243 56.100 -0.030 0.000 0.983 14 R CB -0.170 30.117 30.300 -0.022 0.000 0.874 14 R HN 0.219 nan 8.270 nan 0.000 0.451 15 L N -0.371 120.805 121.223 -0.078 0.000 2.591 15 L HA 0.181 4.525 4.340 0.006 0.000 0.228 15 L C 0.846 177.638 176.870 -0.130 0.000 1.133 15 L CA 0.242 55.017 54.840 -0.110 0.000 0.880 15 L CB 0.247 42.217 42.059 -0.148 0.000 1.033 15 L HN 0.380 nan 8.230 nan 0.000 0.450 16 G N -0.145 108.603 108.800 -0.085 0.000 2.182 16 G HA2 -0.266 3.697 3.960 0.006 0.000 0.248 16 G HA3 -0.266 3.697 3.960 0.006 0.000 0.248 16 G C 0.708 175.582 174.900 -0.044 0.000 1.042 16 G CA 0.108 45.184 45.100 -0.039 0.000 0.775 16 G HN 0.122 nan 8.290 nan 0.000 0.501 17 M N 0.005 119.533 119.600 -0.120 0.000 2.506 17 M HA 0.123 4.607 4.480 0.006 0.000 0.260 17 M C 0.935 177.333 176.300 0.164 0.000 1.104 17 M CA 0.384 55.586 55.300 -0.165 0.000 1.112 17 M CB -0.414 31.858 32.600 -0.547 0.000 1.401 17 M HN 0.318 nan 8.290 nan 0.000 0.473 18 D N 0.939 121.420 120.400 0.134 0.000 2.383 18 D HA 0.366 5.009 4.640 0.006 0.000 0.245 18 D C 1.105 177.505 176.300 0.166 0.000 1.263 18 D CA 1.118 55.220 54.000 0.171 0.000 0.936 18 D CB -0.040 40.823 40.800 0.105 0.000 1.053 18 D HN 0.533 nan 8.370 nan 0.000 0.507 19 G N 3.510 112.430 108.800 0.200 0.000 2.176 19 G HA2 -0.312 3.652 3.960 0.006 0.000 0.232 19 G HA3 -0.312 3.652 3.960 0.006 0.000 0.232 19 G C 0.196 175.177 174.900 0.134 0.000 0.986 19 G CA -0.107 45.070 45.100 0.128 0.000 0.643 19 G HN 0.553 nan 8.290 nan 0.000 0.522 20 Y N 2.542 122.932 120.300 0.150 0.000 2.815 20 Y HA 0.294 4.848 4.550 0.006 0.000 0.346 20 Y C 1.532 177.505 175.900 0.120 0.000 1.267 20 Y CA 0.976 59.157 58.100 0.136 0.000 1.604 20 Y CB -0.094 38.475 38.460 0.182 0.000 1.218 20 Y HN 0.403 nan 8.280 nan 0.000 0.527 21 R N 4.051 124.241 120.500 -0.516 0.000 3.516 21 R HA -0.240 4.103 4.340 0.006 0.000 0.271 21 R C 1.041 177.246 176.300 -0.159 0.000 1.098 21 R CA 0.911 56.790 56.100 -0.368 0.000 0.732 21 R CB -1.744 28.279 30.300 -0.462 0.000 1.152 21 R HN 1.322 nan 8.270 nan 0.000 0.455 22 G N -0.526 108.221 108.800 -0.087 0.000 2.143 22 G HA2 -0.296 3.668 3.960 0.006 0.000 0.249 22 G HA3 -0.296 3.668 3.960 0.006 0.000 0.249 22 G C 0.162 175.032 174.900 -0.050 0.000 0.981 22 G CA 0.203 45.271 45.100 -0.053 0.000 0.665 22 G HN 0.398 nan 8.290 nan 0.000 0.528 23 I N 2.643 123.197 120.570 -0.026 0.000 2.328 23 I HA 0.359 4.533 4.170 0.006 0.000 0.287 23 I C 1.093 177.228 176.117 0.030 0.000 1.012 23 I CA -0.387 60.844 61.300 -0.115 0.000 1.195 23 I CB 1.385 39.180 38.000 -0.341 0.000 1.350 23 I HN 0.308 nan 8.210 nan 0.000 0.464 24 S N 5.289 120.995 115.700 0.011 0.000 2.584 24 S HA 0.109 4.582 4.470 0.006 0.000 0.270 24 S C 0.973 175.683 174.600 0.184 0.000 1.346 24 S CA -0.684 57.576 58.200 0.099 0.000 1.018 24 S CB 1.449 64.695 63.200 0.077 0.000 0.899 24 S HN 0.583 nan 8.310 nan 0.000 0.542 25 L N 2.150 123.508 121.223 0.226 0.000 2.081 25 L HA -0.047 4.297 4.340 0.006 0.000 0.212 25 L C 2.651 179.661 176.870 0.232 0.000 1.080 25 L CA 2.378 57.378 54.840 0.267 0.000 0.754 25 L CB -1.597 40.556 42.059 0.157 0.000 0.893 25 L HN 0.976 nan 8.230 nan 0.000 0.433 26 A N -0.920 122.003 122.820 0.171 0.000 1.933 26 A HA -0.221 4.102 4.320 0.006 0.000 0.218 26 A C 2.157 179.823 177.584 0.136 0.000 1.175 26 A CA 1.816 53.957 52.037 0.173 0.000 0.628 26 A CB -0.692 18.413 19.000 0.175 0.000 0.814 26 A HN 0.601 nan 8.150 nan 0.000 0.444 27 N N -1.038 117.718 118.700 0.094 0.000 2.120 27 N HA -0.181 4.562 4.740 0.006 0.000 0.188 27 N C 1.658 177.164 175.510 -0.006 0.000 1.024 27 N CA 1.508 54.587 53.050 0.047 0.000 0.852 27 N CB -0.359 38.093 38.487 -0.059 0.000 1.003 27 N HN 0.777 nan 8.380 nan 0.000 0.424 28 W N 1.075 122.371 121.300 -0.008 0.000 2.388 28 W HA 0.007 4.670 4.660 0.005 0.000 0.294 28 W C 2.420 178.927 176.519 -0.020 0.000 1.212 28 W CA 0.078 57.388 57.345 -0.058 0.000 1.271 28 W CB -0.127 29.300 29.460 -0.055 0.000 1.126 28 W HN 0.004 nan 8.180 nan 0.000 0.535 29 M N -0.764 118.963 119.600 0.212 0.000 2.117 29 M HA -0.199 4.284 4.480 0.006 0.000 0.262 29 M C 2.185 178.403 176.300 -0.138 0.000 1.065 29 M CA 1.216 56.567 55.300 0.085 0.000 1.114 29 M CB -1.945 30.721 32.600 0.110 0.000 1.361 29 M HN 0.202 nan 8.290 nan 0.000 0.408 30 c N 1.231 119.637 118.600 -0.324 0.000 2.436 30 c HA -0.145 4.429 4.570 0.006 0.000 0.277 30 c C 2.855 176.867 174.090 -0.130 0.000 1.241 30 c CA 1.283 57.256 56.329 -0.593 0.000 1.721 30 c CB -1.193 41.115 42.510 -0.337 0.000 2.043 30 c HN 0.622 nan 8.230 nan 0.000 0.472 31 L N 1.752 123.000 121.223 0.041 0.000 2.291 31 L HA 0.257 4.600 4.340 0.006 0.000 0.214 31 L C 2.246 179.136 176.870 0.033 0.000 1.120 31 L CA 2.317 57.209 54.840 0.088 0.000 0.799 31 L CB -1.293 40.749 42.059 -0.028 0.000 0.925 31 L HN 0.235 nan 8.230 nan 0.000 0.446 32 A N 0.618 123.460 122.820 0.036 0.000 1.930 32 A HA -0.107 4.216 4.320 0.006 0.000 0.215 32 A C 2.339 179.834 177.584 -0.148 0.000 1.176 32 A CA 1.470 53.497 52.037 -0.017 0.000 0.632 32 A CB -0.494 18.516 19.000 0.017 0.000 0.819 32 A HN 0.534 nan 8.150 nan 0.000 0.445 33 K N -0.730 119.494 120.400 -0.293 0.000 2.025 33 K HA -0.157 4.166 4.320 0.006 0.000 0.207 33 K C 1.589 177.787 176.600 -0.670 0.000 1.049 33 K CA 1.892 57.683 56.287 -0.828 0.000 0.933 33 K CB -0.635 31.385 32.500 -0.799 0.000 0.714 33 K HN 0.612 nan 8.250 nan 0.000 0.438 34 W N 1.051 122.255 121.300 -0.160 0.000 2.476 34 W HA 0.073 4.734 4.660 0.003 0.000 0.281 34 W C 2.133 178.632 176.519 -0.034 0.000 1.230 34 W CA 0.144 57.442 57.345 -0.078 0.000 1.287 34 W CB 0.209 29.643 29.460 -0.042 0.000 1.108 34 W HN 0.086 nan 8.180 nan 0.000 0.567 35 E N -0.101 120.201 120.200 0.170 0.000 2.051 35 E HA -0.121 4.232 4.350 0.006 0.000 0.189 35 E C 2.071 178.720 176.600 0.082 0.000 0.979 35 E CA 1.886 58.383 56.400 0.162 0.000 0.803 35 E CB -0.549 29.264 29.700 0.188 0.000 0.761 35 E HN 0.309 nan 8.360 nan 0.000 0.451 36 S N -2.072 113.619 115.700 -0.015 0.000 2.604 36 S HA 0.310 4.783 4.470 0.006 0.000 0.235 36 S C 1.377 175.906 174.600 -0.119 0.000 1.043 36 S CA 0.512 58.688 58.200 -0.039 0.000 0.997 36 S CB 1.039 64.219 63.200 -0.034 0.000 0.956 36 S HN 0.254 nan 8.310 nan 0.000 0.535 37 G N 1.335 109.958 108.800 -0.294 0.000 2.221 37 G HA2 -0.284 3.680 3.960 0.006 0.000 0.265 37 G HA3 -0.284 3.680 3.960 0.006 0.000 0.265 37 G C 0.209 174.897 174.900 -0.354 0.000 1.041 37 G CA 0.019 44.844 45.100 -0.457 0.000 0.807 37 G HN 0.816 nan 8.290 nan 0.000 0.502 38 Y N -2.922 117.327 120.300 -0.086 0.000 4.272 38 Y HA -0.180 4.374 4.550 0.007 0.000 0.232 38 Y C 0.748 176.670 175.900 0.037 0.000 1.149 38 Y CA 0.384 58.455 58.100 -0.048 0.000 1.961 38 Y CB -2.213 36.257 38.460 0.017 0.000 1.611 38 Y HN 0.646 nan 8.280 nan 0.000 0.682 39 N N 0.629 119.391 118.700 0.104 0.000 2.417 39 N HA 0.290 5.033 4.740 0.006 0.000 0.274 39 N C 1.036 176.591 175.510 0.076 0.000 0.987 39 N CA 0.479 53.590 53.050 0.102 0.000 0.912 39 N CB 1.378 39.898 38.487 0.056 0.000 1.177 39 N HN 0.241 nan 8.380 nan 0.000 0.490 40 T N 0.667 115.289 114.554 0.113 0.000 3.085 40 T HA 0.052 4.405 4.350 0.006 0.000 0.263 40 T C 1.054 175.806 174.700 0.087 0.000 1.127 40 T CA 0.681 62.833 62.100 0.088 0.000 1.103 40 T CB 0.099 69.049 68.868 0.136 0.000 0.921 40 T HN 0.416 nan 8.240 nan 0.000 0.510 41 R N 1.261 121.810 120.500 0.082 0.000 2.312 41 R HA 0.515 4.859 4.340 0.006 0.000 0.205 41 R C 1.191 177.545 176.300 0.090 0.000 0.904 41 R CA 0.287 56.439 56.100 0.087 0.000 1.052 41 R CB -0.634 29.705 30.300 0.065 0.000 1.014 41 R HN 0.493 nan 8.270 nan 0.000 0.503 42 A N 1.740 124.607 122.820 0.077 0.000 2.586 42 A HA 0.204 4.527 4.320 0.006 0.000 0.231 42 A C -0.141 177.488 177.584 0.075 0.000 1.055 42 A CA 0.827 52.904 52.037 0.066 0.000 0.756 42 A CB 0.220 19.254 19.000 0.058 0.000 0.988 42 A HN 0.193 nan 8.150 nan 0.000 0.509 43 T N 2.386 116.961 114.554 0.036 0.000 3.295 43 T HA 0.409 4.763 4.350 0.006 0.000 0.331 43 T C -0.997 173.686 174.700 -0.029 0.000 1.142 43 T CA -0.546 61.530 62.100 -0.039 0.000 1.078 43 T CB 0.910 69.749 68.868 -0.049 0.000 1.150 43 T HN 0.760 nan 8.240 nan 0.000 0.465 44 N N 1.448 120.119 118.700 -0.047 0.000 2.352 44 N HA 0.467 5.211 4.740 0.006 0.000 0.291 44 N C -1.813 173.721 175.510 0.041 0.000 1.040 44 N CA -0.696 52.365 53.050 0.018 0.000 0.864 44 N CB 1.911 40.423 38.487 0.042 0.000 1.440 44 N HN 0.540 nan 8.380 nan 0.000 0.483 45 Y N 2.512 122.773 120.300 -0.065 0.000 2.328 45 Y HA 0.384 4.937 4.550 0.004 0.000 0.337 45 Y C -0.644 175.242 175.900 -0.023 0.000 1.008 45 Y CA -0.893 57.172 58.100 -0.057 0.000 1.129 45 Y CB 0.744 39.174 38.460 -0.049 0.000 1.185 45 Y HN 0.456 nan 8.280 nan 0.000 0.476 46 N N 4.789 123.158 118.700 -0.550 0.000 2.527 46 N HA 0.241 4.984 4.740 0.006 0.000 0.236 46 N C 0.395 175.405 175.510 -0.833 0.000 0.999 46 N CA 0.418 53.179 53.050 -0.481 0.000 0.935 46 N CB 1.348 39.687 38.487 -0.246 0.000 1.132 46 N HN 0.895 nan 8.380 nan 0.000 0.511 47 A N 3.159 125.583 122.820 -0.661 0.000 2.024 47 A HA -0.053 4.270 4.320 0.006 0.000 0.220 47 A C 1.837 179.273 177.584 -0.247 0.000 1.164 47 A CA 1.852 53.620 52.037 -0.449 0.000 0.643 47 A CB -0.782 18.154 19.000 -0.107 0.000 0.806 47 A HN 0.676 nan 8.150 nan 0.000 0.451 48 G N 0.625 109.306 108.800 -0.198 0.000 2.464 48 G HA2 -0.181 3.782 3.960 0.006 0.000 0.214 48 G HA3 -0.181 3.782 3.960 0.006 0.000 0.214 48 G C 1.011 175.848 174.900 -0.104 0.000 1.218 48 G CA 1.130 46.161 45.100 -0.114 0.000 0.794 48 G HN 0.671 nan 8.290 nan 0.000 0.542 49 D N -0.332 119.995 120.400 -0.122 0.000 2.370 49 D HA 0.039 4.683 4.640 0.006 0.000 0.230 49 D C 0.815 177.052 176.300 -0.104 0.000 1.143 49 D CA -0.528 53.416 54.000 -0.093 0.000 0.834 49 D CB -0.505 40.252 40.800 -0.073 0.000 0.944 49 D HN 0.338 nan 8.370 nan 0.000 0.504 50 R N -0.238 120.173 120.500 -0.147 0.000 3.484 50 R HA -0.185 4.158 4.340 0.006 0.000 0.260 50 R C -0.080 176.218 176.300 -0.003 0.000 1.053 50 R CA 1.000 57.055 56.100 -0.075 0.000 0.703 50 R CB -2.566 27.763 30.300 0.048 0.000 1.089 50 R HN 0.544 nan 8.270 nan 0.000 0.459 51 S N -1.361 114.277 115.700 -0.104 0.000 2.704 51 S HA 0.721 5.195 4.470 0.006 0.000 0.305 51 S C 0.002 174.624 174.600 0.037 0.000 1.107 51 S CA -0.627 57.570 58.200 -0.006 0.000 0.993 51 S CB 2.851 66.021 63.200 -0.049 0.000 1.110 51 S HN 0.091 nan 8.310 nan 0.000 0.534 52 T N 1.624 116.226 114.554 0.079 0.000 2.916 52 T HA 0.471 4.825 4.350 0.006 0.000 0.298 52 T C -1.773 172.863 174.700 -0.107 0.000 1.031 52 T CA -0.619 61.459 62.100 -0.037 0.000 0.993 52 T CB 1.446 70.208 68.868 -0.178 0.000 1.045 52 T HN 0.615 nan 8.240 nan 0.000 0.454 53 D N 1.690 122.027 120.400 -0.105 0.000 2.225 53 D HA 0.432 5.076 4.640 0.006 0.000 0.248 53 D C -0.861 175.393 176.300 -0.077 0.000 1.096 53 D CA 0.132 54.154 54.000 0.036 0.000 0.863 53 D CB 0.696 41.569 40.800 0.122 0.000 1.156 53 D HN 0.390 nan 8.370 nan 0.000 0.450 54 Y N 0.618 121.024 120.300 0.176 0.000 2.429 54 Y HA 0.506 5.060 4.550 0.007 0.000 0.342 54 Y C 1.263 177.250 175.900 0.144 0.000 1.004 54 Y CA -0.424 57.763 58.100 0.145 0.000 1.075 54 Y CB 1.946 40.485 38.460 0.132 0.000 1.214 54 Y HN 0.605 nan 8.280 nan 0.000 0.455 55 G N 2.116 111.081 108.800 0.275 0.000 2.692 55 G HA2 -0.352 3.612 3.960 0.006 0.000 0.248 55 G HA3 -0.352 3.612 3.960 0.006 0.000 0.248 55 G C 0.895 175.847 174.900 0.086 0.000 1.340 55 G CA 0.252 45.450 45.100 0.163 0.000 0.896 55 G HN 0.924 nan 8.290 nan 0.000 0.570 56 I N -1.229 119.315 120.570 -0.042 0.000 2.185 56 I HA -0.159 4.014 4.170 0.006 0.000 0.246 56 I C 2.160 178.098 176.117 -0.299 0.000 1.088 56 I CA 2.425 63.578 61.300 -0.246 0.000 1.347 56 I CB -0.143 37.564 38.000 -0.488 0.000 1.041 56 I HN 0.397 nan 8.210 nan 0.000 0.415 57 F N 0.615 120.620 119.950 0.092 0.000 2.727 57 F HA 0.211 4.742 4.527 0.006 0.000 0.302 57 F C 0.689 176.708 175.800 0.366 0.000 1.097 57 F CA -0.351 57.727 58.000 0.129 0.000 1.330 57 F CB -0.204 38.882 39.000 0.144 0.000 1.084 57 F HN 0.016 nan 8.300 nan 0.000 0.578 58 Q N 1.102 121.146 119.800 0.406 0.000 2.447 58 Q HA -0.208 4.135 4.340 0.006 0.000 0.348 58 Q C -0.325 175.944 176.000 0.448 0.000 1.421 58 Q CA 0.620 56.650 55.803 0.379 0.000 0.978 58 Q CB -1.789 27.147 28.738 0.331 0.000 1.191 58 Q HN 0.465 nan 8.270 nan 0.000 0.371 59 I N 1.113 121.944 120.570 0.436 0.000 2.395 59 I HA 0.120 4.293 4.170 0.006 0.000 0.289 59 I C 1.238 177.626 176.117 0.451 0.000 1.023 59 I CA -0.234 61.303 61.300 0.395 0.000 1.350 59 I CB 0.795 38.981 38.000 0.309 0.000 1.409 59 I HN 0.180 nan 8.210 nan 0.000 0.507 60 N N 3.665 122.684 118.700 0.532 0.000 2.520 60 N HA -0.008 4.735 4.740 0.006 0.000 0.273 60 N C 0.973 176.697 175.510 0.356 0.000 1.155 60 N CA -0.003 53.304 53.050 0.428 0.000 0.967 60 N CB 1.215 39.958 38.487 0.427 0.000 1.092 60 N HN 0.703 nan 8.380 nan 0.000 0.457 61 S N 3.205 119.066 115.700 0.268 0.000 2.515 61 S HA -0.087 4.387 4.470 0.006 0.000 0.231 61 S C 1.638 176.232 174.600 -0.010 0.000 0.987 61 S CA 0.371 58.691 58.200 0.200 0.000 0.936 61 S CB 0.083 63.470 63.200 0.311 0.000 0.766 61 S HN 0.723 nan 8.310 nan 0.000 0.528 62 R N -0.156 120.229 120.500 -0.191 0.000 2.173 62 R HA 0.130 4.473 4.340 0.006 0.000 0.208 62 R C 1.063 176.927 176.300 -0.727 0.000 1.035 62 R CA 0.949 56.741 56.100 -0.513 0.000 1.004 62 R CB -0.080 29.753 30.300 -0.778 0.000 0.917 62 R HN 0.528 nan 8.270 nan 0.000 0.462 63 Y N -2.906 117.197 120.300 -0.329 0.000 2.581 63 Y HA 0.227 4.780 4.550 0.005 0.000 0.271 63 Y C 1.073 176.524 175.900 -0.748 0.000 1.100 63 Y CA -0.284 57.394 58.100 -0.703 0.000 1.281 63 Y CB 0.025 37.761 38.460 -1.207 0.000 1.237 63 Y HN 0.007 nan 8.280 nan 0.000 0.514 64 W N -0.586 120.778 121.300 0.107 0.000 2.922 64 W HA 0.262 4.925 4.660 0.005 0.000 0.260 64 W C 0.667 177.182 176.519 -0.005 0.000 1.088 64 W CA 0.132 57.502 57.345 0.041 0.000 1.694 64 W CB -0.274 29.227 29.460 0.069 0.000 1.064 64 W HN -0.074 nan 8.180 nan 0.000 0.611 65 c N -0.348 118.388 118.600 0.226 0.000 2.668 65 c HA 0.618 5.191 4.570 0.006 0.000 0.355 65 c C -0.266 173.847 174.090 0.039 0.000 1.277 65 c CA -1.047 55.343 56.329 0.100 0.000 1.787 65 c CB 0.968 43.520 42.510 0.069 0.000 2.233 65 c HN 0.314 nan 8.230 nan 0.000 0.495 66 N N 0.783 119.481 118.700 -0.003 0.000 2.372 66 N HA 0.336 5.079 4.740 0.006 0.000 0.285 66 N C -0.794 174.700 175.510 -0.027 0.000 1.008 66 N CA -0.089 52.958 53.050 -0.006 0.000 0.880 66 N CB 1.412 39.899 38.487 -0.000 0.000 1.239 66 N HN 0.933 nan 8.380 nan 0.000 0.484 67 D N 2.245 122.654 120.400 0.015 0.000 2.500 67 D HA 0.143 4.786 4.640 0.006 0.000 0.217 67 D C 1.058 177.383 176.300 0.041 0.000 1.159 67 D CA 0.135 54.152 54.000 0.029 0.000 0.828 67 D CB -0.103 40.781 40.800 0.139 0.000 1.039 67 D HN 0.789 nan 8.370 nan 0.000 0.512 68 G N 2.170 110.987 108.800 0.028 0.000 2.180 68 G HA2 -0.387 3.576 3.960 0.006 0.000 0.263 68 G HA3 -0.387 3.576 3.960 0.006 0.000 0.263 68 G C 0.733 175.650 174.900 0.029 0.000 0.989 68 G CA 1.035 46.148 45.100 0.022 0.000 0.692 68 G HN 0.655 nan 8.290 nan 0.000 0.526 69 K N -1.509 118.919 120.400 0.045 0.000 2.553 69 K HA 0.306 4.630 4.320 0.006 0.000 0.205 69 K C 0.006 176.641 176.600 0.059 0.000 1.168 69 K CA 0.085 56.401 56.287 0.049 0.000 1.043 69 K CB 0.563 33.095 32.500 0.054 0.000 0.967 69 K HN 0.122 nan 8.250 nan 0.000 0.585 70 T N 4.128 118.711 114.554 0.048 0.000 2.753 70 T HA 0.313 4.667 4.350 0.006 0.000 0.297 70 T C -2.718 171.970 174.700 -0.019 0.000 0.981 70 T CA -1.566 60.550 62.100 0.026 0.000 0.956 70 T CB 1.422 70.301 68.868 0.018 0.000 0.936 70 T HN -0.008 nan 8.240 nan 0.000 0.463 71 P HA 0.275 nan 4.420 nan 0.000 0.260 71 P C 0.874 178.129 177.300 -0.075 0.000 1.207 71 P CA 0.678 63.756 63.100 -0.038 0.000 0.780 71 P CB 0.163 31.847 31.700 -0.025 0.000 0.789 72 G N 2.623 111.378 108.800 -0.075 0.000 2.140 72 G HA2 -0.058 3.905 3.960 0.006 0.000 0.211 72 G HA3 -0.058 3.905 3.960 0.006 0.000 0.211 72 G C 0.297 175.109 174.900 -0.148 0.000 1.013 72 G CA -0.268 44.772 45.100 -0.101 0.000 0.705 72 G HN 0.796 nan 8.290 nan 0.000 0.508 73 A N -0.230 122.515 122.820 -0.126 0.000 2.409 73 A HA 0.715 5.038 4.320 0.006 0.000 0.262 73 A C 1.528 179.042 177.584 -0.116 0.000 1.113 73 A CA 0.482 52.432 52.037 -0.145 0.000 0.790 73 A CB 0.846 19.794 19.000 -0.087 0.000 1.046 73 A HN 1.508 nan 8.150 nan 0.000 0.496 74 V N 0.064 119.891 119.914 -0.145 0.000 3.621 74 V HA 0.155 4.279 4.120 0.006 0.000 0.263 74 V C 0.778 176.808 176.094 -0.107 0.000 1.272 74 V CA 0.494 62.728 62.300 -0.109 0.000 1.080 74 V CB -1.376 30.377 31.823 -0.117 0.000 0.816 74 V HN 0.973 nan 8.190 nan 0.000 0.451 75 N N 1.051 119.681 118.700 -0.117 0.000 2.696 75 N HA -0.246 4.498 4.740 0.006 0.000 0.256 75 N C 0.841 176.177 175.510 -0.291 0.000 1.031 75 N CA 0.846 53.825 53.050 -0.118 0.000 0.730 75 N CB -0.997 37.453 38.487 -0.061 0.000 0.894 75 N HN 0.756 nan 8.380 nan 0.000 0.544 76 A N -0.350 122.348 122.820 -0.205 0.000 1.972 76 A HA -0.112 4.211 4.320 0.006 0.000 0.219 76 A C 2.377 179.803 177.584 -0.264 0.000 1.169 76 A CA 1.499 53.401 52.037 -0.225 0.000 0.635 76 A CB -0.417 18.599 19.000 0.027 0.000 0.810 76 A HN 0.696 nan 8.150 nan 0.000 0.446 77 c N -1.063 117.523 118.600 -0.024 0.000 2.562 77 c HA 0.126 4.699 4.570 0.006 0.000 0.266 77 c C 0.440 174.555 174.090 0.042 0.000 1.382 77 c CA -0.023 56.338 56.329 0.053 0.000 1.742 77 c CB -1.568 41.024 42.510 0.137 0.000 1.812 77 c HN 0.739 nan 8.230 nan 0.000 0.559 78 H N -0.592 118.535 119.070 0.094 0.000 2.677 78 H HA -0.147 4.413 4.556 0.006 0.000 0.321 78 H C -0.124 175.230 175.328 0.043 0.000 1.171 78 H CA 0.904 56.986 56.048 0.057 0.000 1.139 78 H CB -1.614 28.176 29.762 0.047 0.000 1.515 78 H HN 0.464 nan 8.280 nan 0.000 0.423 79 L N -0.220 121.057 121.223 0.089 0.000 2.359 79 L HA 0.435 4.779 4.340 0.006 0.000 0.256 79 L C 0.312 177.193 176.870 0.018 0.000 1.026 79 L CA -0.709 54.164 54.840 0.056 0.000 0.828 79 L CB 2.587 44.677 42.059 0.052 0.000 1.406 79 L HN 0.180 nan 8.230 nan 0.000 0.413 80 S N -0.475 115.219 115.700 -0.009 0.000 2.525 80 S HA 0.133 4.606 4.470 0.006 0.000 0.278 80 S C 0.916 175.445 174.600 -0.119 0.000 1.234 80 S CA -0.697 57.472 58.200 -0.052 0.000 1.058 80 S CB 1.016 64.190 63.200 -0.043 0.000 0.983 80 S HN 0.709 nan 8.310 nan 0.000 0.495 81 c N 3.467 121.924 118.600 -0.238 0.000 2.430 81 c HA -0.023 4.551 4.570 0.006 0.000 0.288 81 c C 2.948 176.740 174.090 -0.498 0.000 1.448 81 c CA 0.976 56.992 56.329 -0.523 0.000 1.784 81 c CB -1.884 39.947 42.510 -1.132 0.000 1.776 81 c HN 0.978 nan 8.230 nan 0.000 0.547 82 S N 1.376 116.912 115.700 -0.273 0.000 2.368 82 S HA -0.118 4.355 4.470 0.006 0.000 0.225 82 S C 2.053 176.611 174.600 -0.069 0.000 1.030 82 S CA 1.509 59.629 58.200 -0.135 0.000 0.999 82 S CB -0.282 62.874 63.200 -0.074 0.000 0.844 82 S HN 0.628 nan 8.310 nan 0.000 0.459 83 A N 0.939 123.723 122.820 -0.059 0.000 2.131 83 A HA 0.135 4.458 4.320 0.006 0.000 0.220 83 A C 1.938 179.525 177.584 0.005 0.000 1.158 83 A CA 1.055 53.083 52.037 -0.016 0.000 0.665 83 A CB -0.592 18.404 19.000 -0.007 0.000 0.795 83 A HN 0.623 nan 8.150 nan 0.000 0.460 84 L N -1.216 120.003 121.223 -0.006 0.000 2.592 84 L HA 0.179 4.523 4.340 0.006 0.000 0.227 84 L C 0.921 177.846 176.870 0.092 0.000 1.127 84 L CA 0.144 55.019 54.840 0.058 0.000 0.884 84 L CB 0.008 42.124 42.059 0.096 0.000 1.065 84 L HN 0.326 nan 8.230 nan 0.000 0.457 85 L N -0.421 120.843 121.223 0.068 0.000 3.069 85 L HA 0.183 4.526 4.340 0.006 0.000 0.271 85 L C 0.410 177.317 176.870 0.062 0.000 1.201 85 L CA -0.163 54.731 54.840 0.090 0.000 1.015 85 L CB 0.245 42.372 42.059 0.114 0.000 1.371 85 L HN 0.277 nan 8.230 nan 0.000 0.574 86 Q N -1.256 118.573 119.800 0.049 0.000 2.214 86 Q HA 0.244 4.588 4.340 0.006 0.000 0.251 86 Q C -0.414 175.618 176.000 0.053 0.000 0.936 86 Q CA -0.814 55.013 55.803 0.039 0.000 0.894 86 Q CB 1.521 30.275 28.738 0.026 0.000 1.252 86 Q HN -0.047 nan 8.270 nan 0.000 0.448 87 D N 0.906 121.331 120.400 0.042 0.000 2.263 87 D HA -0.137 4.507 4.640 0.006 0.000 0.208 87 D C 0.108 176.465 176.300 0.095 0.000 0.971 87 D CA 1.199 55.230 54.000 0.052 0.000 0.867 87 D CB -0.183 40.612 40.800 -0.009 0.000 0.929 87 D HN 0.623 nan 8.370 nan 0.000 0.492 88 N N 0.770 119.511 118.700 0.069 0.000 2.408 88 N HA 0.060 4.804 4.740 0.006 0.000 0.257 88 N C 0.883 176.437 175.510 0.073 0.000 1.064 88 N CA -0.256 52.840 53.050 0.076 0.000 0.952 88 N CB 0.400 38.910 38.487 0.038 0.000 1.093 88 N HN 0.057 nan 8.380 nan 0.000 0.490 89 I N 1.234 121.854 120.570 0.083 0.000 3.680 89 I HA 0.251 4.425 4.170 0.006 0.000 0.306 89 I C 1.468 177.583 176.117 -0.003 0.000 1.260 89 I CA -0.201 61.109 61.300 0.017 0.000 1.201 89 I CB -0.226 37.720 38.000 -0.090 0.000 1.009 89 I HN 0.448 nan 8.210 nan 0.000 0.467 90 A N 2.352 125.172 122.820 -0.001 0.000 1.903 90 A HA -0.250 4.074 4.320 0.006 0.000 0.219 90 A C 1.985 179.553 177.584 -0.026 0.000 1.191 90 A CA 2.430 54.454 52.037 -0.023 0.000 0.638 90 A CB -0.658 18.334 19.000 -0.013 0.000 0.823 90 A HN 0.602 nan 8.150 nan 0.000 0.451 91 D N -0.330 120.068 120.400 -0.003 0.000 2.234 91 D HA 0.094 4.738 4.640 0.006 0.000 0.205 91 D C 2.153 178.462 176.300 0.016 0.000 0.962 91 D CA 1.041 55.042 54.000 0.001 0.000 0.855 91 D CB -0.222 40.586 40.800 0.013 0.000 0.951 91 D HN 0.480 nan 8.370 nan 0.000 0.500 92 A N 1.137 123.986 122.820 0.049 0.000 1.902 92 A HA -0.120 4.204 4.320 0.006 0.000 0.217 92 A C 2.535 180.188 177.584 0.116 0.000 1.181 92 A CA 0.992 53.109 52.037 0.134 0.000 0.623 92 A CB -0.687 18.402 19.000 0.150 0.000 0.818 92 A HN 0.108 nan 8.150 nan 0.000 0.443 93 V N -0.286 119.639 119.914 0.018 0.000 2.307 93 V HA -0.194 3.930 4.120 0.006 0.000 0.245 93 V C 3.058 178.986 176.094 -0.276 0.000 1.045 93 V CA 1.811 63.996 62.300 -0.192 0.000 1.024 93 V CB -1.128 30.569 31.823 -0.209 0.000 0.651 93 V HN 0.604 nan 8.190 nan 0.000 0.449 94 A N -1.358 121.361 122.820 -0.169 0.000 1.978 94 A HA -0.304 4.019 4.320 0.006 0.000 0.220 94 A C 2.373 179.875 177.584 -0.138 0.000 1.170 94 A CA 2.211 54.155 52.037 -0.154 0.000 0.636 94 A CB -1.029 17.926 19.000 -0.075 0.000 0.810 94 A HN 0.626 nan 8.150 nan 0.000 0.448 95 c N -1.302 117.235 118.600 -0.106 0.000 2.505 95 c HA 0.321 4.894 4.570 0.006 0.000 0.279 95 c C 3.145 177.112 174.090 -0.205 0.000 1.316 95 c CA 0.854 57.126 56.329 -0.097 0.000 1.720 95 c CB -1.161 41.342 42.510 -0.012 0.000 2.050 95 c HN 0.684 nan 8.230 nan 0.000 0.493 96 A N 0.215 122.889 122.820 -0.243 0.000 1.972 96 A HA -0.181 4.143 4.320 0.006 0.000 0.219 96 A C 2.205 179.695 177.584 -0.156 0.000 1.169 96 A CA 1.741 53.632 52.037 -0.243 0.000 0.635 96 A CB -0.580 17.956 19.000 -0.773 0.000 0.810 96 A HN 0.754 nan 8.150 nan 0.000 0.446 97 K N -0.996 119.213 120.400 -0.318 0.000 2.097 97 K HA -0.150 4.174 4.320 0.006 0.000 0.205 97 K C 2.324 178.921 176.600 -0.005 0.000 1.050 97 K CA 1.445 57.557 56.287 -0.290 0.000 0.938 97 K CB -0.088 32.002 32.500 -0.684 0.000 0.718 97 K HN 0.371 nan 8.250 nan 0.000 0.442 98 R N 0.990 121.440 120.500 -0.083 0.000 2.090 98 R HA -0.060 4.283 4.340 0.006 0.000 0.228 98 R C 1.824 178.032 176.300 -0.153 0.000 1.110 98 R CA 1.183 57.265 56.100 -0.029 0.000 0.973 98 R CB -0.712 29.591 30.300 0.004 0.000 0.869 98 R HN -0.073 nan 8.270 nan 0.000 0.440 99 V N 0.829 120.453 119.914 -0.484 0.000 2.282 99 V HA -0.252 3.871 4.120 0.006 0.000 0.249 99 V C 2.225 178.123 176.094 -0.327 0.000 1.057 99 V CA 1.964 63.723 62.300 -0.902 0.000 1.032 99 V CB -0.533 30.629 31.823 -1.102 0.000 0.645 99 V HN 0.480 nan 8.190 nan 0.000 0.447 100 V N -1.527 118.357 119.914 -0.050 0.000 3.305 100 V HA -0.008 4.115 4.120 0.006 0.000 0.269 100 V C 1.883 178.001 176.094 0.039 0.000 1.157 100 V CA 1.197 63.521 62.300 0.040 0.000 1.157 100 V CB -1.001 30.928 31.823 0.178 0.000 0.772 100 V HN 0.462 nan 8.190 nan 0.000 0.498 101 R N 0.611 121.149 120.500 0.063 0.000 2.363 101 R HA 0.243 4.586 4.340 0.006 0.000 0.236 101 R C -0.222 176.115 176.300 0.062 0.000 0.966 101 R CA -0.048 56.091 56.100 0.064 0.000 1.100 101 R CB -0.107 30.250 30.300 0.096 0.000 1.125 101 R HN 0.520 nan 8.270 nan 0.000 0.514 102 D N -0.417 120.018 120.400 0.060 0.000 2.277 102 D HA 0.175 4.819 4.640 0.006 0.000 0.250 102 D C -1.544 174.764 176.300 0.012 0.000 1.032 102 D CA -2.307 51.737 54.000 0.073 0.000 0.947 102 D CB 1.568 42.462 40.800 0.157 0.000 1.159 102 D HN -0.293 nan 8.370 nan 0.000 0.460 103 P HA -0.220 nan 4.420 nan 0.000 0.218 103 P C 0.849 178.127 177.300 -0.037 0.000 1.154 103 P CA 1.700 64.789 63.100 -0.019 0.000 0.872 103 P CB 0.091 31.779 31.700 -0.020 0.000 0.790 104 Q N -1.558 118.214 119.800 -0.047 0.000 2.424 104 Q HA 0.169 4.513 4.340 0.006 0.000 0.204 104 Q C 1.361 177.297 176.000 -0.107 0.000 0.933 104 Q CA 0.643 56.406 55.803 -0.068 0.000 0.929 104 Q CB -0.546 28.150 28.738 -0.070 0.000 1.037 104 Q HN 0.121 nan 8.270 nan 0.000 0.511 105 G N 2.415 111.152 108.800 -0.106 0.000 2.596 105 G HA2 -0.405 3.558 3.960 0.006 0.000 0.295 105 G HA3 -0.405 3.558 3.960 0.006 0.000 0.295 105 G C 0.472 175.254 174.900 -0.196 0.000 1.240 105 G CA 0.295 45.310 45.100 -0.142 0.000 0.985 105 G HN 0.465 nan 8.290 nan 0.000 0.555 106 I N 1.871 122.252 120.570 -0.314 0.000 3.083 106 I HA -0.024 4.150 4.170 0.006 0.000 0.273 106 I C 2.485 178.391 176.117 -0.352 0.000 1.297 106 I CA 0.814 61.886 61.300 -0.380 0.000 1.452 106 I CB -0.198 37.224 38.000 -0.964 0.000 1.078 106 I HN 0.365 nan 8.210 nan 0.000 0.484 107 R N 0.521 120.846 120.500 -0.292 0.000 2.339 107 R HA 0.019 4.362 4.340 0.006 0.000 0.199 107 R C 1.799 178.095 176.300 -0.006 0.000 1.018 107 R CA 0.787 56.858 56.100 -0.048 0.000 1.036 107 R CB -0.277 30.012 30.300 -0.018 0.000 0.899 107 R HN 0.351 nan 8.270 nan 0.000 0.473 108 A N -0.032 122.704 122.820 -0.140 0.000 2.206 108 A HA -0.037 4.286 4.320 0.006 0.000 0.211 108 A C 0.289 177.684 177.584 -0.316 0.000 1.158 108 A CA 0.208 52.054 52.037 -0.319 0.000 0.761 108 A CB 0.059 18.680 19.000 -0.632 0.000 0.801 108 A HN 0.222 nan 8.150 nan 0.000 0.473 109 W N 0.397 121.742 121.300 0.076 0.000 2.411 109 W HA 0.374 5.037 4.660 0.005 0.000 0.317 109 W C 0.985 177.619 176.519 0.192 0.000 1.030 109 W CA -0.499 56.934 57.345 0.146 0.000 1.239 109 W CB 1.333 30.896 29.460 0.173 0.000 1.304 109 W HN 0.080 nan 8.180 nan 0.000 0.437 110 V N 1.402 121.501 119.914 0.308 0.000 2.490 110 V HA -0.229 3.894 4.120 0.006 0.000 0.250 110 V C 1.969 178.182 176.094 0.198 0.000 1.061 110 V CA 2.182 64.612 62.300 0.217 0.000 1.064 110 V CB -1.203 30.695 31.823 0.126 0.000 0.670 110 V HN 0.539 nan 8.190 nan 0.000 0.461 111 A N -0.181 122.786 122.820 0.245 0.000 1.972 111 A HA -0.197 4.127 4.320 0.006 0.000 0.219 111 A C 1.868 179.532 177.584 0.134 0.000 1.169 111 A CA 1.726 53.859 52.037 0.160 0.000 0.635 111 A CB -1.005 18.143 19.000 0.247 0.000 0.810 111 A HN 0.842 nan 8.150 nan 0.000 0.446 112 W N 0.961 122.332 121.300 0.118 0.000 2.332 112 W HA -0.218 4.446 4.660 0.006 0.000 0.321 112 W C 2.391 178.920 176.519 0.017 0.000 1.219 112 W CA 2.216 59.599 57.345 0.064 0.000 1.277 112 W CB -0.295 29.223 29.460 0.096 0.000 1.161 112 W HN 0.252 nan 8.180 nan 0.000 0.476 113 R N -0.048 120.489 120.500 0.063 0.000 2.083 113 R HA -0.209 4.134 4.340 0.006 0.000 0.237 113 R C 1.913 178.040 176.300 -0.288 0.000 1.137 113 R CA 1.828 57.804 56.100 -0.207 0.000 0.951 113 R CB -1.108 29.260 30.300 0.114 0.000 0.851 113 R HN 0.253 nan 8.270 nan 0.000 0.434 114 N N 0.665 119.259 118.700 -0.177 0.000 2.084 114 N HA -0.140 4.603 4.740 0.006 0.000 0.190 114 N C 1.464 176.777 175.510 -0.327 0.000 1.030 114 N CA 1.488 54.408 53.050 -0.218 0.000 0.849 114 N CB -0.088 38.290 38.487 -0.182 0.000 1.012 114 N HN 0.268 nan 8.380 nan 0.000 0.423 115 R N -1.568 118.680 120.500 -0.420 0.000 2.437 115 R HA 0.351 4.694 4.340 0.006 0.000 0.257 115 R C 0.969 177.065 176.300 -0.340 0.000 0.927 115 R CA -0.036 55.745 56.100 -0.531 0.000 1.078 115 R CB 0.437 30.032 30.300 -1.176 0.000 1.161 115 R HN 0.192 nan 8.270 nan 0.000 0.529 116 c N -0.300 118.051 118.600 -0.415 0.000 2.553 116 c HA 0.117 4.690 4.570 0.006 0.000 0.447 116 c C 1.041 174.751 174.090 -0.633 0.000 1.351 116 c CA -0.309 55.770 56.329 -0.417 0.000 2.354 116 c CB -0.004 42.242 42.510 -0.440 0.000 2.905 116 c HN 0.402 nan 8.230 nan 0.000 0.554 117 Q N 2.554 121.692 119.800 -1.103 0.000 2.274 117 Q HA 0.037 4.380 4.340 0.006 0.000 0.280 117 Q C -0.449 175.291 176.000 -0.434 0.000 1.047 117 Q CA 0.644 55.844 55.803 -1.006 0.000 0.907 117 Q CB 0.133 28.127 28.738 -1.241 0.000 1.171 117 Q HN 0.584 nan 8.270 nan 0.000 0.381 118 N N 3.951 122.506 118.700 -0.242 0.000 2.727 118 N HA -0.212 4.532 4.740 0.006 0.000 0.251 118 N C -0.838 174.607 175.510 -0.109 0.000 1.040 118 N CA 1.039 54.013 53.050 -0.127 0.000 0.712 118 N CB -0.568 37.853 38.487 -0.110 0.000 0.912 118 N HN 0.738 nan 8.380 nan 0.000 0.545 119 R N 0.005 120.454 120.500 -0.085 0.000 2.517 119 R HA 0.035 4.379 4.340 0.006 0.000 0.434 119 R C -0.809 175.504 176.300 0.022 0.000 0.884 119 R CA -0.568 55.508 56.100 -0.040 0.000 1.090 119 R CB 0.427 30.692 30.300 -0.059 0.000 1.601 119 R HN 0.282 nan 8.270 nan 0.000 0.579 120 D N 1.158 121.572 120.400 0.024 0.000 4.004 120 D HA -0.149 4.494 4.640 0.006 0.000 0.208 120 D C 0.863 177.232 176.300 0.115 0.000 1.026 120 D CA 0.675 54.709 54.000 0.058 0.000 1.116 120 D CB 0.550 41.374 40.800 0.040 0.000 0.813 120 D HN 0.189 nan 8.370 nan 0.000 0.430 121 V N 2.117 122.128 119.914 0.161 0.000 3.577 121 V HA 0.210 4.333 4.120 0.006 0.000 0.294 121 V C 1.949 178.202 176.094 0.265 0.000 1.317 121 V CA -0.052 62.427 62.300 0.299 0.000 1.169 121 V CB 0.314 32.310 31.823 0.287 0.000 1.011 121 V HN 0.413 nan 8.190 nan 0.000 0.426 122 R N 2.037 122.624 120.500 0.144 0.000 2.200 122 R HA -0.167 4.177 4.340 0.006 0.000 0.234 122 R C 2.227 178.575 176.300 0.079 0.000 1.127 122 R CA 1.866 58.029 56.100 0.106 0.000 0.989 122 R CB -0.666 29.673 30.300 0.064 0.000 0.869 122 R HN 0.951 nan 8.270 nan 0.000 0.459 123 Q N -0.999 118.818 119.800 0.029 0.000 2.124 123 Q HA -0.151 4.192 4.340 0.006 0.000 0.202 123 Q C 1.293 177.219 176.000 -0.125 0.000 0.977 123 Q CA 1.517 57.259 55.803 -0.101 0.000 0.850 123 Q CB -0.594 27.994 28.738 -0.250 0.000 0.901 123 Q HN 0.349 nan 8.270 nan 0.000 0.429 124 Y N 1.280 121.620 120.300 0.066 0.000 2.352 124 Y HA -0.075 4.478 4.550 0.005 0.000 0.292 124 Y C 2.214 178.141 175.900 0.046 0.000 1.136 124 Y CA 1.087 59.227 58.100 0.068 0.000 1.227 124 Y CB 0.241 38.759 38.460 0.097 0.000 0.991 124 Y HN 0.218 nan 8.280 nan 0.000 0.545 125 V N -2.960 117.056 119.914 0.170 0.000 3.578 125 V HA 0.200 4.324 4.120 0.006 0.000 0.290 125 V C 0.158 176.288 176.094 0.060 0.000 1.376 125 V CA -0.286 62.076 62.300 0.103 0.000 1.083 125 V CB -0.329 31.555 31.823 0.103 0.000 0.911 125 V HN 0.107 nan 8.190 nan 0.000 0.433 126 Q N 1.500 121.327 119.800 0.046 0.000 2.323 126 Q HA 0.565 4.908 4.340 0.006 0.000 0.257 126 Q C 1.071 177.080 176.000 0.015 0.000 1.022 126 Q CA 0.644 56.462 55.803 0.026 0.000 0.919 126 Q CB 0.955 29.703 28.738 0.017 0.000 1.220 126 Q HN 0.766 nan 8.270 nan 0.000 0.427 127 G N 1.229 110.037 108.800 0.014 0.000 2.205 127 G HA2 -0.211 3.752 3.960 0.006 0.000 0.180 127 G HA3 -0.211 3.752 3.960 0.006 0.000 0.180 127 G C 0.609 175.514 174.900 0.008 0.000 1.004 127 G CA -0.139 44.966 45.100 0.009 0.000 0.670 127 G HN 0.669 nan 8.290 nan 0.000 0.496 128 c N 1.295 119.902 118.600 0.012 0.000 2.696 128 c HA 0.553 5.127 4.570 0.006 0.000 0.264 128 c C 2.229 176.324 174.090 0.009 0.000 1.288 128 c CA 0.563 56.896 56.329 0.008 0.000 1.717 128 c CB -0.793 41.722 42.510 0.008 0.000 1.893 128 c HN 2.043 nan 8.230 nan 0.000 0.577 129 G N 1.588 110.395 108.800 0.012 0.000 2.272 129 G HA2 -0.133 3.830 3.960 0.006 0.000 0.280 129 G HA3 -0.133 3.830 3.960 0.006 0.000 0.280 129 G C -0.052 174.857 174.900 0.014 0.000 1.067 129 G CA 0.590 45.697 45.100 0.012 0.000 0.902 129 G HN 0.935 nan 8.290 nan 0.000 0.500 130 V N 0.000 119.926 119.914 0.019 0.000 2.409 130 V HA 0.000 4.123 4.120 0.006 0.000 0.244 130 V CA 0.000 62.313 62.300 0.022 0.000 1.235 130 V CB 0.000 31.838 31.823 0.025 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556