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 2nm3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDTIFLKGM RFYGYHGALS AENEIGQIFK VDVTLKVDLS EAGRTDNVID DATA SEQUENCE TVHYGEVFEE VKSIMEGKAV NLLEHLAERI ANRINSQYNR VMETKVRITK DATA SEQUENCE ENPPIPGHYD GVGIEIVREN K 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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 Q N 0.389 120.202 119.800 0.023 0.000 2.194 2 Q HA 0.174 4.514 4.340 -0.000 0.000 0.214 2 Q C -0.671 175.351 176.000 0.036 0.000 0.838 2 Q CA -0.225 55.593 55.803 0.026 0.000 0.972 2 Q CB 1.014 29.765 28.738 0.022 0.000 1.131 2 Q HN 0.555 nan 8.270 nan 0.000 0.498 3 D N 2.125 122.547 120.400 0.038 0.000 2.382 3 D HA 0.111 4.751 4.640 -0.000 0.000 0.245 3 D C 0.313 176.650 176.300 0.061 0.000 1.120 3 D CA 0.585 54.614 54.000 0.048 0.000 0.890 3 D CB 1.242 42.065 40.800 0.038 0.000 1.201 3 D HN 0.073 nan 8.370 nan 0.000 0.433 4 T N -1.850 112.759 114.554 0.092 0.000 2.896 4 T HA 0.705 5.055 4.350 -0.000 0.000 0.297 4 T C -0.120 174.652 174.700 0.120 0.000 1.108 4 T CA -0.946 61.223 62.100 0.115 0.000 1.004 4 T CB 1.015 69.977 68.868 0.156 0.000 1.159 4 T HN 0.228 nan 8.240 nan 0.000 0.499 5 I N 2.565 123.187 120.570 0.087 0.000 2.378 5 I HA 0.589 4.759 4.170 -0.000 0.000 0.291 5 I C -0.934 175.226 176.117 0.072 0.000 0.992 5 I CA -1.039 60.264 61.300 0.004 0.000 1.154 5 I CB 1.166 39.157 38.000 -0.016 0.000 1.315 5 I HN 0.735 nan 8.210 nan 0.000 0.448 6 F N 5.392 125.352 119.950 0.017 0.000 2.577 6 F HA 0.838 5.364 4.527 -0.000 0.000 0.318 6 F C -1.593 174.197 175.800 -0.015 0.000 1.065 6 F CA -1.370 56.634 58.000 0.007 0.000 0.929 6 F CB 1.166 40.165 39.000 -0.002 0.000 1.237 6 F HN 0.078 nan 8.300 nan 0.000 0.468 7 L N 3.361 124.718 121.223 0.223 0.000 2.372 7 L HA 0.509 4.849 4.340 -0.000 0.000 0.274 7 L C -0.745 176.249 176.870 0.207 0.000 0.988 7 L CA -0.520 54.416 54.840 0.160 0.000 0.833 7 L CB 2.065 44.219 42.059 0.160 0.000 1.236 7 L HN 0.597 nan 8.230 nan 0.000 0.410 8 K N 2.110 122.623 120.400 0.187 0.000 2.292 8 K HA 0.630 4.950 4.320 -0.000 0.000 0.257 8 K C 0.585 177.234 176.600 0.080 0.000 0.940 8 K CA -0.514 55.851 56.287 0.131 0.000 0.811 8 K CB 2.050 34.615 32.500 0.109 0.000 1.120 8 K HN 0.732 nan 8.250 nan 0.000 0.428 9 G N 2.982 111.823 108.800 0.069 0.000 2.273 9 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.280 9 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.280 9 G C 0.106 175.022 174.900 0.027 0.000 1.047 9 G CA 0.110 45.236 45.100 0.044 0.000 0.869 9 G HN 0.544 nan 8.290 nan 0.000 0.502 10 M N -0.180 119.458 119.600 0.063 0.000 2.248 10 M HA 0.278 4.758 4.480 -0.000 0.000 0.345 10 M C 1.047 177.201 176.300 -0.243 0.000 1.243 10 M CA 0.787 56.068 55.300 -0.033 0.000 1.090 10 M CB 0.465 33.152 32.600 0.146 0.000 1.683 10 M HN 0.217 nan 8.290 nan 0.000 0.450 11 R N 3.114 123.339 120.500 -0.457 0.000 2.480 11 R HA 0.659 4.999 4.340 -0.000 0.000 0.306 11 R C -1.604 174.350 176.300 -0.578 0.000 0.958 11 R CA -0.482 55.413 56.100 -0.341 0.000 0.861 11 R CB 1.488 31.721 30.300 -0.110 0.000 1.171 11 R HN 0.489 nan 8.270 nan 0.000 0.445 12 F N 1.281 121.333 119.950 0.169 0.000 2.551 12 F HA 0.303 4.830 4.527 -0.000 0.000 0.316 12 F C -0.433 175.499 175.800 0.220 0.000 1.089 12 F CA -1.129 56.974 58.000 0.170 0.000 0.915 12 F CB 1.222 40.282 39.000 0.101 0.000 1.186 12 F HN 0.365 nan 8.300 nan 0.000 0.456 13 Y N 1.637 122.089 120.300 0.254 0.000 2.365 13 Y HA 0.631 5.180 4.550 -0.000 0.000 0.340 13 Y C 0.240 176.186 175.900 0.077 0.000 1.016 13 Y CA -0.234 57.943 58.100 0.129 0.000 1.196 13 Y CB 0.744 39.221 38.460 0.029 0.000 1.167 13 Y HN 0.706 nan 8.280 nan 0.000 0.509 14 G N 3.357 112.113 108.800 -0.074 0.000 2.730 14 G HA2 0.323 4.283 3.960 -0.000 0.000 0.289 14 G HA3 0.323 4.283 3.960 -0.000 0.000 0.289 14 G C -1.540 173.090 174.900 -0.449 0.000 1.341 14 G CA -0.657 44.337 45.100 -0.176 0.000 0.932 14 G HN 0.578 nan 8.290 nan 0.000 0.481 15 Y N -0.121 120.059 120.300 -0.200 0.000 2.660 15 Y HA 0.290 4.840 4.550 -0.000 0.000 0.254 15 Y C 1.014 176.859 175.900 -0.092 0.000 1.176 15 Y CA -0.747 57.303 58.100 -0.082 0.000 1.195 15 Y CB -0.079 38.345 38.460 -0.061 0.000 1.190 15 Y HN 0.333 nan 8.280 nan 0.000 0.535 16 H N 0.894 120.087 119.070 0.205 0.000 2.852 16 H HA 0.501 5.056 4.556 -0.000 0.000 0.362 16 H C 0.776 176.251 175.328 0.245 0.000 1.122 16 H CA 0.967 57.105 56.048 0.150 0.000 1.419 16 H CB 0.960 30.676 29.762 -0.078 0.000 1.401 16 H HN 0.459 nan 8.280 nan 0.000 0.609 17 G N -0.987 107.981 108.800 0.281 0.000 2.312 17 G HA2 0.228 4.188 3.960 -0.000 0.000 0.347 17 G HA3 0.228 4.188 3.960 -0.000 0.000 0.347 17 G C 0.398 175.372 174.900 0.124 0.000 1.564 17 G CA -0.053 45.165 45.100 0.197 0.000 0.981 17 G HN 0.661 nan 8.290 nan 0.000 0.678 18 A N 0.640 123.514 122.820 0.090 0.000 1.859 18 A HA 0.187 4.507 4.320 -0.000 0.000 0.217 18 A C 1.648 179.263 177.584 0.052 0.000 1.198 18 A CA 1.555 53.627 52.037 0.058 0.000 0.629 18 A CB -0.621 18.403 19.000 0.041 0.000 0.830 18 A HN 1.346 nan 8.150 nan 0.000 0.446 19 L N 0.850 122.103 121.223 0.050 0.000 2.485 19 L HA 0.025 4.365 4.340 -0.000 0.000 0.275 19 L C 1.939 178.841 176.870 0.053 0.000 1.207 19 L CA 0.168 55.034 54.840 0.043 0.000 0.855 19 L CB 1.090 43.170 42.059 0.036 0.000 1.114 19 L HN 0.607 nan 8.230 nan 0.000 0.485 20 S N 2.437 118.164 115.700 0.045 0.000 2.357 20 S HA -0.122 4.348 4.470 -0.000 0.000 0.221 20 S C 1.827 176.461 174.600 0.057 0.000 1.031 20 S CA 0.545 58.774 58.200 0.048 0.000 0.982 20 S CB -0.364 62.857 63.200 0.035 0.000 0.853 20 S HN 0.778 nan 8.310 nan 0.000 0.458 21 A N 1.756 124.606 122.820 0.050 0.000 1.978 21 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 21 A C 2.158 179.786 177.584 0.073 0.000 1.170 21 A CA 1.746 53.816 52.037 0.056 0.000 0.636 21 A CB -0.911 18.114 19.000 0.042 0.000 0.810 21 A HN 0.734 nan 8.150 nan 0.000 0.448 22 E N 0.057 120.298 120.200 0.068 0.000 2.077 22 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 22 E C 1.707 178.382 176.600 0.125 0.000 0.989 22 E CA 1.578 58.022 56.400 0.074 0.000 0.800 22 E CB -0.182 29.554 29.700 0.060 0.000 0.746 22 E HN 0.818 nan 8.360 nan 0.000 0.452 23 N N 0.158 118.938 118.700 0.135 0.000 2.270 23 N HA -0.160 4.580 4.740 -0.000 0.000 0.181 23 N C 1.704 177.351 175.510 0.229 0.000 1.016 23 N CA 1.082 54.241 53.050 0.182 0.000 0.870 23 N CB -0.058 38.499 38.487 0.116 0.000 0.979 23 N HN 0.222 nan 8.380 nan 0.000 0.431 24 E N 1.420 121.712 120.200 0.153 0.000 2.012 24 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 24 E C 1.751 178.507 176.600 0.259 0.000 1.007 24 E CA 1.222 57.703 56.400 0.136 0.000 0.816 24 E CB -0.148 29.604 29.700 0.086 0.000 0.762 24 E HN 0.270 nan 8.360 nan 0.000 0.451 25 I N 0.165 120.880 120.570 0.241 0.000 2.202 25 I HA -0.021 4.149 4.170 -0.000 0.000 0.242 25 I C 1.444 177.765 176.117 0.339 0.000 1.091 25 I CA 0.912 62.368 61.300 0.260 0.000 1.368 25 I CB -0.713 37.372 38.000 0.142 0.000 1.058 25 I HN 0.501 nan 8.210 nan 0.000 0.410 26 G N 1.086 109.987 108.800 0.168 0.000 2.796 26 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.571 26 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.571 26 G C -0.614 173.991 174.900 -0.493 0.000 1.370 26 G CA 0.043 44.946 45.100 -0.330 0.000 0.856 26 G HN 0.619 nan 8.290 nan 0.000 0.538 27 Q N -2.008 117.184 119.800 -1.014 0.000 2.841 27 Q HA 0.640 4.979 4.340 -0.000 0.000 0.309 27 Q C -1.258 174.141 176.000 -1.001 0.000 0.868 27 Q CA -1.233 54.019 55.803 -0.919 0.000 0.760 27 Q CB 0.932 29.349 28.738 -0.534 0.000 1.454 27 Q HN 0.844 nan 8.270 nan 0.000 0.449 28 I N 1.644 121.886 120.570 -0.548 0.000 2.365 28 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 28 I C -0.734 175.220 176.117 -0.271 0.000 1.004 28 I CA -0.277 60.887 61.300 -0.227 0.000 1.311 28 I CB 0.256 38.232 38.000 -0.040 0.000 1.401 28 I HN 0.518 nan 8.210 nan 0.000 0.491 29 F N 5.360 125.310 119.950 -0.001 0.000 2.458 29 F HA 0.417 4.944 4.527 -0.000 0.000 0.336 29 F C 0.525 176.393 175.800 0.114 0.000 1.114 29 F CA -0.741 57.303 58.000 0.072 0.000 0.987 29 F CB 1.331 40.410 39.000 0.131 0.000 1.130 29 F HN 0.293 nan 8.300 nan 0.000 0.458 30 K N 3.012 123.546 120.400 0.224 0.000 2.206 30 K HA 0.758 5.078 4.320 -0.000 0.000 0.264 30 K C -1.732 174.988 176.600 0.200 0.000 0.967 30 K CA -0.476 55.906 56.287 0.158 0.000 0.844 30 K CB 1.443 33.989 32.500 0.077 0.000 1.099 30 K HN 0.542 nan 8.250 nan 0.000 0.441 31 V N 3.862 123.906 119.914 0.216 0.000 2.588 31 V HA 0.280 4.400 4.120 -0.000 0.000 0.304 31 V C -1.065 175.131 176.094 0.170 0.000 1.042 31 V CA -0.983 61.447 62.300 0.217 0.000 0.877 31 V CB 1.962 33.971 31.823 0.309 0.000 0.996 31 V HN 0.840 nan 8.190 nan 0.000 0.425 32 D N 3.265 123.740 120.400 0.125 0.000 2.217 32 D HA 0.605 5.245 4.640 -0.000 0.000 0.243 32 D C -0.842 175.524 176.300 0.110 0.000 1.054 32 D CA -0.175 53.892 54.000 0.111 0.000 0.838 32 D CB 2.686 43.531 40.800 0.073 0.000 1.162 32 D HN 0.236 nan 8.370 nan 0.000 0.472 33 V N 1.988 121.980 119.914 0.131 0.000 2.577 33 V HA 0.398 4.518 4.120 -0.000 0.000 0.303 33 V C -0.264 175.912 176.094 0.137 0.000 1.042 33 V CA -0.473 61.897 62.300 0.116 0.000 0.872 33 V CB 2.188 34.079 31.823 0.113 0.000 0.998 33 V HN 0.542 nan 8.190 nan 0.000 0.423 34 T N 6.441 121.062 114.554 0.112 0.000 2.812 34 T HA 0.687 5.037 4.350 -0.000 0.000 0.282 34 T C -0.614 174.141 174.700 0.091 0.000 0.990 34 T CA -0.395 61.781 62.100 0.126 0.000 0.960 34 T CB 1.125 70.054 68.868 0.101 0.000 0.948 34 T HN 0.362 nan 8.240 nan 0.000 0.438 35 L N 2.937 124.215 121.223 0.091 0.000 2.333 35 L HA 0.547 4.887 4.340 -0.000 0.000 0.280 35 L C 0.267 177.173 176.870 0.060 0.000 1.004 35 L CA -1.025 53.852 54.840 0.062 0.000 0.820 35 L CB 1.804 43.886 42.059 0.038 0.000 1.247 35 L HN 0.500 nan 8.230 nan 0.000 0.416 36 K N 3.822 124.253 120.400 0.051 0.000 2.250 36 K HA 0.524 4.843 4.320 -0.000 0.000 0.285 36 K C -1.354 175.268 176.600 0.038 0.000 1.097 36 K CA -0.293 56.021 56.287 0.045 0.000 0.913 36 K CB 0.681 33.204 32.500 0.039 0.000 1.179 36 K HN 0.439 nan 8.250 nan 0.000 0.462 37 V N 3.085 123.020 119.914 0.034 0.000 2.789 37 V HA 0.158 4.278 4.120 -0.000 0.000 0.311 37 V C -0.599 175.509 176.094 0.024 0.000 1.073 37 V CA -1.108 61.208 62.300 0.026 0.000 0.921 37 V CB 1.805 33.636 31.823 0.014 0.000 1.009 37 V HN 0.759 nan 8.190 nan 0.000 0.426 38 D N 3.132 123.544 120.400 0.021 0.000 2.325 38 D HA 0.299 4.939 4.640 -0.000 0.000 0.251 38 D C 0.487 176.795 176.300 0.013 0.000 1.196 38 D CA 0.019 54.030 54.000 0.018 0.000 0.866 38 D CB 1.546 42.356 40.800 0.017 0.000 1.101 38 D HN 0.492 nan 8.370 nan 0.000 0.476 39 L N 2.788 124.018 121.223 0.012 0.000 2.640 39 L HA -0.016 4.324 4.340 -0.000 0.000 0.230 39 L C 2.189 179.062 176.870 0.005 0.000 1.123 39 L CA -0.009 54.834 54.840 0.006 0.000 0.900 39 L CB 0.031 42.095 42.059 0.008 0.000 1.146 39 L HN 0.328 nan 8.230 nan 0.000 0.484 40 S N -0.737 114.968 115.700 0.008 0.000 2.474 40 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 40 S C 1.682 176.284 174.600 0.003 0.000 0.997 40 S CA 0.989 59.192 58.200 0.006 0.000 0.949 40 S CB 0.038 63.243 63.200 0.008 0.000 0.766 40 S HN 0.410 nan 8.310 nan 0.000 0.517 41 E N 2.629 122.831 120.200 0.003 0.000 2.028 41 E HA 0.128 4.478 4.350 -0.000 0.000 0.190 41 E C 2.100 178.699 176.600 -0.002 0.000 0.984 41 E CA 1.264 57.665 56.400 0.002 0.000 0.800 41 E CB -0.883 28.819 29.700 0.004 0.000 0.758 41 E HN 0.494 nan 8.360 nan 0.000 0.448 42 A N 0.337 123.154 122.820 -0.006 0.000 1.978 42 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 42 A C 2.395 179.971 177.584 -0.014 0.000 1.170 42 A CA 1.706 53.735 52.037 -0.014 0.000 0.636 42 A CB -1.327 17.659 19.000 -0.024 0.000 0.810 42 A HN 0.422 nan 8.150 nan 0.000 0.448 43 G N -0.815 107.980 108.800 -0.008 0.000 2.432 43 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 43 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 43 G C 1.712 176.609 174.900 -0.004 0.000 1.135 43 G CA 0.981 46.078 45.100 -0.005 0.000 0.767 43 G HN 0.571 nan 8.290 nan 0.000 0.550 44 R N 0.024 120.522 120.500 -0.003 0.000 2.057 44 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 44 R C 2.822 179.120 176.300 -0.003 0.000 1.136 44 R CA 1.825 57.924 56.100 -0.002 0.000 0.968 44 R CB -0.370 29.930 30.300 0.000 0.000 0.863 44 R HN 0.410 nan 8.270 nan 0.000 0.433 45 T N -2.506 112.045 114.554 -0.005 0.000 3.067 45 T HA -0.011 4.339 4.350 -0.000 0.000 0.257 45 T C 0.494 175.189 174.700 -0.009 0.000 1.105 45 T CA 0.696 62.793 62.100 -0.005 0.000 1.104 45 T CB 0.021 68.886 68.868 -0.004 0.000 0.925 45 T HN 0.367 nan 8.240 nan 0.000 0.498 46 D N 1.285 121.677 120.400 -0.013 0.000 2.811 46 D HA -0.162 4.478 4.640 -0.000 0.000 0.231 46 D C -0.600 175.688 176.300 -0.020 0.000 1.157 46 D CA 0.482 54.471 54.000 -0.018 0.000 0.716 46 D CB -1.641 39.151 40.800 -0.014 0.000 1.077 46 D HN 0.579 nan 8.370 nan 0.000 0.428 47 N N -0.246 118.443 118.700 -0.019 0.000 2.392 47 N HA 0.262 5.002 4.740 -0.000 0.000 0.283 47 N C 0.851 176.348 175.510 -0.022 0.000 1.003 47 N CA -0.389 52.651 53.050 -0.016 0.000 0.892 47 N CB 1.915 40.398 38.487 -0.008 0.000 1.193 47 N HN -0.010 nan 8.380 nan 0.000 0.487 48 V N 5.240 125.139 119.914 -0.025 0.000 2.626 48 V HA -0.054 4.066 4.120 -0.000 0.000 0.252 48 V C 1.996 178.084 176.094 -0.009 0.000 1.067 48 V CA 1.250 63.528 62.300 -0.036 0.000 1.081 48 V CB -0.566 31.243 31.823 -0.023 0.000 0.686 48 V HN 0.750 nan 8.190 nan 0.000 0.468 49 I N 0.011 120.585 120.570 0.007 0.000 2.567 49 I HA -0.172 3.998 4.170 -0.000 0.000 0.257 49 I C 1.612 177.738 176.117 0.016 0.000 1.184 49 I CA 1.661 62.972 61.300 0.019 0.000 1.451 49 I CB -0.147 37.863 38.000 0.017 0.000 1.089 49 I HN 0.364 nan 8.210 nan 0.000 0.441 50 D N 0.222 120.623 120.400 0.003 0.000 2.340 50 D HA 0.025 4.664 4.640 -0.000 0.000 0.220 50 D C 0.747 177.045 176.300 -0.002 0.000 1.039 50 D CA 0.433 54.435 54.000 0.003 0.000 0.866 50 D CB 0.284 41.083 40.800 -0.002 0.000 0.913 50 D HN 0.268 nan 8.370 nan 0.000 0.523 51 T N -1.063 113.483 114.554 -0.013 0.000 2.778 51 T HA 0.398 4.748 4.350 -0.000 0.000 0.293 51 T C -1.289 173.387 174.700 -0.042 0.000 1.144 51 T CA -0.590 61.490 62.100 -0.032 0.000 1.010 51 T CB 1.684 70.514 68.868 -0.064 0.000 1.325 51 T HN -0.333 nan 8.240 nan 0.000 0.515 52 V N 3.206 123.069 119.914 -0.084 0.000 2.407 52 V HA 0.341 4.461 4.120 -0.000 0.000 0.278 52 V C 0.380 176.367 176.094 -0.179 0.000 1.037 52 V CA -0.849 61.357 62.300 -0.156 0.000 0.900 52 V CB 0.945 32.609 31.823 -0.264 0.000 0.983 52 V HN 0.837 nan 8.190 nan 0.000 0.459 53 H N 5.463 124.388 119.070 -0.242 0.000 3.082 53 H HA 0.004 4.560 4.556 -0.000 0.000 0.275 53 H C 0.657 175.870 175.328 -0.192 0.000 1.032 53 H CA 0.107 56.009 56.048 -0.243 0.000 1.477 53 H CB 0.745 30.426 29.762 -0.135 0.000 1.520 53 H HN 0.783 nan 8.280 nan 0.000 0.521 54 Y N 3.178 123.341 120.300 -0.229 0.000 2.439 54 Y HA 0.077 4.627 4.550 -0.000 0.000 0.292 54 Y C 2.081 178.022 175.900 0.068 0.000 1.130 54 Y CA 0.368 58.406 58.100 -0.103 0.000 1.254 54 Y CB -0.897 37.462 38.460 -0.169 0.000 1.000 54 Y HN 0.516 nan 8.280 nan 0.000 0.554 55 G N 1.118 110.157 108.800 0.398 0.000 2.433 55 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 55 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 55 G C 1.446 176.621 174.900 0.458 0.000 1.186 55 G CA 1.014 46.431 45.100 0.528 0.000 0.779 55 G HN 0.539 nan 8.290 nan 0.000 0.543 56 E N 0.209 120.679 120.200 0.449 0.000 2.118 56 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 56 E C 2.666 179.412 176.600 0.243 0.000 0.992 56 E CA 0.999 57.534 56.400 0.224 0.000 0.804 56 E CB -0.246 29.545 29.700 0.153 0.000 0.741 56 E HN 0.317 nan 8.360 nan 0.000 0.458 57 V N 1.264 121.302 119.914 0.207 0.000 2.332 57 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 57 V C 2.040 178.265 176.094 0.219 0.000 1.055 57 V CA 1.881 64.274 62.300 0.156 0.000 1.038 57 V CB -0.553 31.319 31.823 0.081 0.000 0.651 57 V HN 0.239 nan 8.190 nan 0.000 0.450 58 F N 1.201 121.240 119.950 0.150 0.000 2.134 58 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 58 F C 2.462 178.359 175.800 0.162 0.000 1.097 58 F CA 1.740 59.840 58.000 0.167 0.000 1.264 58 F CB -0.129 38.970 39.000 0.166 0.000 1.001 58 F HN 0.127 nan 8.300 nan 0.000 0.479 59 E N 0.542 120.861 120.200 0.198 0.000 2.110 59 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 59 E C 2.108 178.680 176.600 -0.048 0.000 0.988 59 E CA 1.160 57.595 56.400 0.059 0.000 0.804 59 E CB -0.433 29.352 29.700 0.141 0.000 0.745 59 E HN 0.561 nan 8.360 nan 0.000 0.458 60 E N 0.580 120.784 120.200 0.007 0.000 2.077 60 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 60 E C 2.381 178.904 176.600 -0.128 0.000 0.989 60 E CA 0.692 57.078 56.400 -0.022 0.000 0.800 60 E CB -0.317 29.420 29.700 0.061 0.000 0.746 60 E HN 0.115 nan 8.360 nan 0.000 0.452 61 V N 1.924 121.740 119.914 -0.163 0.000 2.295 61 V HA -0.265 3.854 4.120 -0.000 0.000 0.246 61 V C 2.605 178.357 176.094 -0.570 0.000 1.049 61 V CA 2.118 64.253 62.300 -0.275 0.000 1.024 61 V CB -0.547 31.185 31.823 -0.151 0.000 0.648 61 V HN 0.262 nan 8.190 nan 0.000 0.447 62 K N 0.334 120.349 120.400 -0.642 0.000 2.063 62 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 62 K C 2.278 178.623 176.600 -0.425 0.000 1.048 62 K CA 2.034 57.895 56.287 -0.711 0.000 0.928 62 K CB -0.350 31.943 32.500 -0.345 0.000 0.713 62 K HN 0.410 nan 8.250 nan 0.000 0.442 63 S N 0.996 116.543 115.700 -0.255 0.000 2.372 63 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 63 S C 1.894 176.384 174.600 -0.183 0.000 1.044 63 S CA 1.813 59.918 58.200 -0.158 0.000 1.050 63 S CB -0.333 62.804 63.200 -0.104 0.000 0.901 63 S HN 0.325 nan 8.310 nan 0.000 0.447 64 I N 0.888 121.311 120.570 -0.245 0.000 2.233 64 I HA -0.143 4.027 4.170 -0.000 0.000 0.243 64 I C 2.345 178.290 176.117 -0.286 0.000 1.093 64 I CA 0.919 62.073 61.300 -0.244 0.000 1.380 64 I CB -0.313 37.533 38.000 -0.256 0.000 1.067 64 I HN 0.261 nan 8.210 nan 0.000 0.413 65 M N 0.117 119.434 119.600 -0.471 0.000 2.229 65 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 65 M C 1.334 177.522 176.300 -0.186 0.000 1.063 65 M CA 1.608 56.622 55.300 -0.477 0.000 1.114 65 M CB -0.987 31.022 32.600 -0.984 0.000 1.387 65 M HN 0.240 nan 8.290 nan 0.000 0.420 66 E N 0.089 120.164 120.200 -0.208 0.000 2.423 66 E HA 0.293 4.643 4.350 -0.000 0.000 0.198 66 E C 0.755 177.353 176.600 -0.003 0.000 1.038 66 E CA -0.445 55.937 56.400 -0.029 0.000 1.011 66 E CB 0.231 29.948 29.700 0.028 0.000 1.118 66 E HN 0.355 nan 8.360 nan 0.000 0.451 67 G N 0.600 109.398 108.800 -0.003 0.000 2.753 67 G HA2 0.190 4.150 3.960 -0.000 0.000 0.285 67 G HA3 0.190 4.150 3.960 -0.000 0.000 0.285 67 G C -0.461 174.481 174.900 0.069 0.000 1.344 67 G CA -0.688 44.422 45.100 0.016 0.000 1.050 67 G HN -0.009 nan 8.290 nan 0.000 0.532 68 K N 0.181 120.616 120.400 0.057 0.000 2.543 68 K HA 0.143 4.463 4.320 -0.000 0.000 0.279 68 K C 0.698 177.384 176.600 0.143 0.000 1.001 68 K CA 0.147 56.471 56.287 0.063 0.000 1.088 68 K CB 0.074 32.603 32.500 0.048 0.000 0.863 68 K HN 0.535 nan 8.250 nan 0.000 0.488 69 A N 3.970 126.821 122.820 0.050 0.000 2.545 69 A HA 0.149 4.469 4.320 -0.000 0.000 0.253 69 A C 0.152 177.887 177.584 0.252 0.000 1.074 69 A CA -0.203 51.884 52.037 0.084 0.000 0.760 69 A CB -0.120 18.896 19.000 0.028 0.000 1.005 69 A HN 0.588 nan 8.150 nan 0.000 0.506 70 V N 1.312 121.508 119.914 0.470 0.000 3.166 70 V HA 0.456 4.576 4.120 -0.000 0.000 0.317 70 V C 0.853 177.068 176.094 0.202 0.000 1.136 70 V CA -0.339 62.111 62.300 0.251 0.000 1.035 70 V CB 1.453 33.417 31.823 0.236 0.000 1.110 70 V HN 0.899 nan 8.190 nan 0.000 0.450 71 N N 0.363 119.138 118.700 0.125 0.000 2.148 71 N HA 0.228 4.967 4.740 -0.000 0.000 0.186 71 N C 0.032 175.603 175.510 0.101 0.000 1.031 71 N CA 0.786 53.893 53.050 0.095 0.000 0.848 71 N CB -0.056 38.454 38.487 0.038 0.000 1.005 71 N HN 0.544 nan 8.380 nan 0.000 0.427 72 L N 1.002 122.277 121.223 0.087 0.000 2.334 72 L HA 0.318 4.658 4.340 -0.000 0.000 0.273 72 L C 0.928 177.835 176.870 0.061 0.000 1.013 72 L CA -0.523 54.363 54.840 0.076 0.000 0.816 72 L CB 2.054 44.146 42.059 0.055 0.000 1.278 72 L HN 0.075 nan 8.230 nan 0.000 0.431 73 L N 0.593 121.854 121.223 0.063 0.000 2.083 73 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 73 L C 2.015 178.893 176.870 0.013 0.000 1.083 73 L CA 1.247 56.110 54.840 0.038 0.000 0.752 73 L CB -0.277 41.828 42.059 0.075 0.000 0.899 73 L HN 0.720 nan 8.230 nan 0.000 0.433 74 E N -0.683 119.538 120.200 0.036 0.000 2.085 74 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 74 E C 2.127 178.760 176.600 0.054 0.000 0.994 74 E CA 1.379 57.801 56.400 0.036 0.000 0.801 74 E CB -0.229 29.494 29.700 0.038 0.000 0.743 74 E HN 0.420 nan 8.360 nan 0.000 0.453 75 H N -0.099 118.940 119.070 -0.051 0.000 2.389 75 H HA 0.052 4.607 4.556 -0.000 0.000 0.299 75 H C 1.850 177.113 175.328 -0.108 0.000 1.081 75 H CA 1.220 57.228 56.048 -0.067 0.000 1.345 75 H CB -0.198 29.528 29.762 -0.061 0.000 1.393 75 H HN 0.104 nan 8.280 nan 0.000 0.520 76 L N -0.551 120.552 121.223 -0.199 0.000 2.046 76 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 76 L C 2.643 179.359 176.870 -0.257 0.000 1.077 76 L CA 1.142 55.773 54.840 -0.348 0.000 0.747 76 L CB -0.544 41.269 42.059 -0.411 0.000 0.896 76 L HN 0.419 nan 8.230 nan 0.000 0.432 77 A N -0.654 122.076 122.820 -0.150 0.000 1.930 77 A HA -0.233 4.086 4.320 -0.000 0.000 0.217 77 A C 2.098 179.628 177.584 -0.090 0.000 1.175 77 A CA 1.629 53.610 52.037 -0.094 0.000 0.627 77 A CB -0.377 18.599 19.000 -0.040 0.000 0.815 77 A HN 0.367 nan 8.150 nan 0.000 0.443 78 E N 0.292 120.436 120.200 -0.092 0.000 2.077 78 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 78 E C 2.158 178.690 176.600 -0.112 0.000 0.989 78 E CA 1.555 57.913 56.400 -0.070 0.000 0.800 78 E CB -0.191 29.497 29.700 -0.020 0.000 0.746 78 E HN 0.611 nan 8.360 nan 0.000 0.452 79 R N -0.372 120.002 120.500 -0.209 0.000 2.115 79 R HA 0.025 4.365 4.340 -0.000 0.000 0.226 79 R C 2.448 178.663 176.300 -0.142 0.000 1.100 79 R CA 1.210 57.189 56.100 -0.201 0.000 0.980 79 R CB -0.263 29.850 30.300 -0.310 0.000 0.875 79 R HN 0.261 nan 8.270 nan 0.000 0.445 80 I N 0.601 121.086 120.570 -0.142 0.000 2.202 80 I HA -0.233 3.936 4.170 -0.000 0.000 0.242 80 I C 2.561 178.653 176.117 -0.043 0.000 1.091 80 I CA 1.205 62.447 61.300 -0.097 0.000 1.368 80 I CB -0.343 37.599 38.000 -0.097 0.000 1.058 80 I HN 0.173 nan 8.210 nan 0.000 0.410 81 A N 0.817 123.615 122.820 -0.036 0.000 1.933 81 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 81 A C 2.019 179.604 177.584 0.000 0.000 1.175 81 A CA 2.152 54.186 52.037 -0.005 0.000 0.628 81 A CB -1.042 17.956 19.000 -0.005 0.000 0.814 81 A HN 0.514 nan 8.150 nan 0.000 0.444 82 N N -1.047 117.641 118.700 -0.020 0.000 2.058 82 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 82 N C 2.020 177.523 175.510 -0.012 0.000 1.037 82 N CA 1.313 54.353 53.050 -0.017 0.000 0.848 82 N CB -0.174 38.293 38.487 -0.032 0.000 1.021 82 N HN 0.403 nan 8.380 nan 0.000 0.422 83 R N 1.379 121.865 120.500 -0.024 0.000 2.103 83 R HA -0.048 4.292 4.340 -0.000 0.000 0.242 83 R C 1.827 178.139 176.300 0.020 0.000 1.142 83 R CA 1.277 57.365 56.100 -0.021 0.000 0.960 83 R CB -0.395 29.885 30.300 -0.033 0.000 0.858 83 R HN 0.304 nan 8.270 nan 0.000 0.439 84 I N 0.032 120.642 120.570 0.066 0.000 2.333 84 I HA -0.184 3.986 4.170 -0.000 0.000 0.246 84 I C 1.551 177.773 176.117 0.175 0.000 1.106 84 I CA 0.881 62.289 61.300 0.181 0.000 1.411 84 I CB -0.287 37.805 38.000 0.152 0.000 1.082 84 I HN 0.202 nan 8.210 nan 0.000 0.420 85 N N 0.487 119.240 118.700 0.089 0.000 2.244 85 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 85 N C 1.960 177.491 175.510 0.036 0.000 1.016 85 N CA 1.273 54.366 53.050 0.072 0.000 0.866 85 N CB -0.179 38.334 38.487 0.043 0.000 0.980 85 N HN 0.188 nan 8.380 nan 0.000 0.430 86 S N 0.542 116.241 115.700 -0.002 0.000 2.387 86 S HA -0.079 4.391 4.470 -0.000 0.000 0.226 86 S C 1.880 176.414 174.600 -0.109 0.000 1.026 86 S CA 0.730 58.904 58.200 -0.042 0.000 0.972 86 S CB -0.033 63.139 63.200 -0.046 0.000 0.814 86 S HN 0.280 nan 8.310 nan 0.000 0.477 87 Q N -0.304 119.383 119.800 -0.188 0.000 2.245 87 Q HA 0.109 4.449 4.340 -0.000 0.000 0.201 87 Q C -0.757 174.814 176.000 -0.715 0.000 0.955 87 Q CA 0.879 56.380 55.803 -0.503 0.000 0.870 87 Q CB 0.204 28.507 28.738 -0.726 0.000 0.945 87 Q HN 0.547 nan 8.270 nan 0.000 0.461 88 Y N 0.057 120.362 120.300 0.009 0.000 2.426 88 Y HA 0.274 4.824 4.550 -0.000 0.000 0.325 88 Y C 0.592 176.499 175.900 0.012 0.000 0.989 88 Y CA -1.032 57.076 58.100 0.013 0.000 1.284 88 Y CB 0.541 39.015 38.460 0.023 0.000 1.104 88 Y HN 0.034 nan 8.280 nan 0.000 0.481 89 N N 2.448 121.213 118.700 0.108 0.000 2.223 89 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 89 N C 1.381 176.937 175.510 0.076 0.000 1.016 89 N CA 1.199 54.289 53.050 0.067 0.000 0.863 89 N CB 0.202 38.713 38.487 0.040 0.000 0.983 89 N HN 0.675 nan 8.380 nan 0.000 0.429 90 R N 0.148 120.708 120.500 0.100 0.000 2.237 90 R HA 0.059 4.399 4.340 -0.000 0.000 0.219 90 R C 0.221 176.560 176.300 0.065 0.000 1.080 90 R CA 0.177 56.321 56.100 0.073 0.000 0.995 90 R CB 0.171 30.513 30.300 0.070 0.000 0.875 90 R HN 0.039 nan 8.270 nan 0.000 0.462 91 V N 2.351 122.318 119.914 0.088 0.000 2.415 91 V HA -0.002 4.118 4.120 -0.000 0.000 0.267 91 V C 1.370 177.498 176.094 0.057 0.000 1.042 91 V CA 0.323 62.666 62.300 0.072 0.000 1.000 91 V CB 1.134 33.014 31.823 0.095 0.000 1.015 91 V HN 0.256 nan 8.190 nan 0.000 0.478 92 M N 2.602 122.229 119.600 0.044 0.000 2.288 92 M HA 0.179 4.659 4.480 -0.000 0.000 0.266 92 M C 0.754 177.075 176.300 0.035 0.000 1.072 92 M CA 1.254 56.576 55.300 0.036 0.000 1.132 92 M CB 0.239 32.857 32.600 0.030 0.000 1.386 92 M HN 0.710 nan 8.290 nan 0.000 0.432 93 E N -0.628 119.595 120.200 0.039 0.000 2.375 93 E HA 0.294 4.644 4.350 -0.000 0.000 0.280 93 E C -1.490 175.135 176.600 0.041 0.000 0.972 93 E CA -0.377 56.044 56.400 0.036 0.000 0.782 93 E CB 2.257 31.975 29.700 0.031 0.000 1.229 93 E HN -0.154 nan 8.360 nan 0.000 0.439 94 T N 2.976 117.553 114.554 0.039 0.000 2.841 94 T HA 0.357 4.707 4.350 -0.000 0.000 0.285 94 T C -1.113 173.608 174.700 0.036 0.000 0.991 94 T CA -0.651 61.474 62.100 0.042 0.000 0.966 94 T CB 1.141 70.036 68.868 0.044 0.000 0.962 94 T HN 0.296 nan 8.240 nan 0.000 0.438 95 K N 3.117 123.542 120.400 0.041 0.000 2.244 95 K HA 0.704 5.024 4.320 -0.000 0.000 0.260 95 K C -1.530 175.094 176.600 0.040 0.000 0.951 95 K CA -0.633 55.675 56.287 0.036 0.000 0.826 95 K CB 1.171 33.692 32.500 0.036 0.000 1.108 95 K HN 0.361 nan 8.250 nan 0.000 0.433 96 V N 4.846 124.778 119.914 0.031 0.000 2.525 96 V HA 0.433 4.553 4.120 -0.000 0.000 0.299 96 V C -0.696 175.416 176.094 0.031 0.000 1.034 96 V CA -0.865 61.453 62.300 0.031 0.000 0.863 96 V CB 1.566 33.396 31.823 0.011 0.000 0.999 96 V HN 0.783 nan 8.190 nan 0.000 0.423 97 R N 4.923 125.449 120.500 0.045 0.000 2.480 97 R HA 0.784 5.124 4.340 -0.000 0.000 0.306 97 R C -1.618 174.722 176.300 0.066 0.000 0.958 97 R CA -0.555 55.573 56.100 0.046 0.000 0.861 97 R CB 1.464 31.789 30.300 0.042 0.000 1.171 97 R HN 0.731 nan 8.270 nan 0.000 0.445 98 I N 3.127 123.737 120.570 0.067 0.000 2.466 98 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 98 I C -0.608 175.571 176.117 0.103 0.000 1.026 98 I CA -0.685 60.680 61.300 0.108 0.000 1.078 98 I CB 2.565 40.630 38.000 0.108 0.000 1.249 98 I HN 0.541 nan 8.210 nan 0.000 0.429 99 T N 5.206 119.828 114.554 0.114 0.000 2.841 99 T HA 0.403 4.753 4.350 -0.000 0.000 0.283 99 T C -0.470 174.246 174.700 0.027 0.000 1.000 99 T CA -0.865 61.272 62.100 0.062 0.000 0.977 99 T CB 1.717 70.612 68.868 0.045 0.000 0.979 99 T HN 0.386 nan 8.240 nan 0.000 0.446 100 K N 2.554 122.933 120.400 -0.034 0.000 2.334 100 K HA 0.257 4.577 4.320 -0.000 0.000 0.265 100 K C 0.711 177.282 176.600 -0.050 0.000 1.039 100 K CA -0.376 55.828 56.287 -0.138 0.000 0.920 100 K CB 1.309 33.693 32.500 -0.194 0.000 1.160 100 K HN 0.634 nan 8.250 nan 0.000 0.451 101 E N 1.294 121.468 120.200 -0.042 0.000 2.285 101 E HA -0.103 4.246 4.350 -0.000 0.000 0.194 101 E C -0.289 176.352 176.600 0.068 0.000 0.997 101 E CA 0.819 57.239 56.400 0.032 0.000 0.845 101 E CB 0.072 29.775 29.700 0.005 0.000 0.782 101 E HN 0.461 nan 8.360 nan 0.000 0.491 102 N N 1.173 119.868 118.700 -0.008 0.000 2.703 102 N HA 0.125 4.865 4.740 -0.000 0.000 0.283 102 N C -2.616 172.880 175.510 -0.024 0.000 1.851 102 N CA -0.786 52.265 53.050 0.002 0.000 0.826 102 N CB 1.268 39.721 38.487 -0.058 0.000 1.239 102 N HN 0.057 nan 8.380 nan 0.000 0.495 103 P HA 0.304 nan 4.420 nan 0.000 0.277 103 P C -2.354 174.959 177.300 0.021 0.000 1.271 103 P CA -1.210 61.871 63.100 -0.032 0.000 0.795 103 P CB 0.612 32.284 31.700 -0.046 0.000 1.101 104 P HA 0.284 nan 4.420 nan 0.000 0.261 104 P C -0.424 176.893 177.300 0.028 0.000 1.650 104 P CA 0.535 63.643 63.100 0.014 0.000 0.846 104 P CB -0.650 31.054 31.700 0.007 0.000 1.758 105 I N 1.415 122.027 120.570 0.069 0.000 2.354 105 I HA 0.274 4.444 4.170 -0.000 0.000 0.286 105 I C -2.146 174.059 176.117 0.147 0.000 1.007 105 I CA -2.731 58.613 61.300 0.073 0.000 1.167 105 I CB 1.585 39.572 38.000 -0.021 0.000 1.320 105 I HN -0.187 nan 8.210 nan 0.000 0.458 106 P HA 0.307 nan 4.420 nan 0.000 0.265 106 P C 0.148 177.481 177.300 0.055 0.000 1.222 106 P CA 0.210 63.327 63.100 0.029 0.000 0.767 106 P CB 0.704 32.412 31.700 0.014 0.000 0.801 107 G N 1.921 110.688 108.800 -0.055 0.000 2.359 107 G HA2 0.091 4.051 3.960 -0.000 0.000 0.293 107 G HA3 0.091 4.051 3.960 -0.000 0.000 0.293 107 G C -1.948 172.647 174.900 -0.508 0.000 1.300 107 G CA -0.773 44.283 45.100 -0.073 0.000 0.888 107 G HN 0.486 nan 8.290 nan 0.000 0.541 108 H N 0.396 119.431 119.070 -0.060 0.000 2.685 108 H HA 0.601 5.157 4.556 -0.000 0.000 0.307 108 H C -0.718 174.557 175.328 -0.088 0.000 1.017 108 H CA 0.004 55.926 56.048 -0.210 0.000 1.237 108 H CB 0.960 30.673 29.762 -0.082 0.000 1.409 108 H HN 0.667 nan 8.280 nan 0.000 0.488 109 Y N -0.550 119.778 120.300 0.047 0.000 2.725 109 Y HA 0.269 4.819 4.550 -0.000 0.000 0.333 109 Y C -0.039 175.868 175.900 0.011 0.000 1.242 109 Y CA -1.173 56.943 58.100 0.026 0.000 1.059 109 Y CB 0.583 39.045 38.460 0.004 0.000 1.306 109 Y HN 0.113 nan 8.280 nan 0.000 0.454 110 D N -0.065 120.473 120.400 0.230 0.000 2.277 110 D HA 0.399 5.038 4.640 -0.000 0.000 0.209 110 D C 0.528 176.936 176.300 0.180 0.000 0.970 110 D CA 1.547 55.627 54.000 0.134 0.000 0.874 110 D CB 0.947 41.794 40.800 0.078 0.000 0.982 110 D HN 0.916 nan 8.370 nan 0.000 0.504 111 G N -0.437 108.497 108.800 0.223 0.000 2.368 111 G HA2 0.458 4.417 3.960 -0.000 0.000 0.293 111 G HA3 0.458 4.417 3.960 -0.000 0.000 0.293 111 G C -1.682 173.221 174.900 0.005 0.000 1.467 111 G CA -0.266 44.913 45.100 0.132 0.000 0.804 111 G HN 0.161 nan 8.290 nan 0.000 0.535 112 V N -2.245 117.642 119.914 -0.044 0.000 2.971 112 V HA 1.073 5.193 4.120 -0.000 0.000 0.309 112 V C 0.217 176.288 176.094 -0.037 0.000 1.130 112 V CA 0.330 62.578 62.300 -0.087 0.000 0.964 112 V CB 1.397 33.117 31.823 -0.171 0.000 1.029 112 V HN 2.515 nan 8.190 nan 0.000 0.427 113 G N 2.566 111.353 108.800 -0.022 0.000 2.427 113 G HA2 0.721 4.681 3.960 -0.000 0.000 0.306 113 G HA3 0.721 4.681 3.960 -0.000 0.000 0.306 113 G C -1.687 173.218 174.900 0.009 0.000 1.280 113 G CA -0.044 45.061 45.100 0.008 0.000 0.837 113 G HN 1.914 nan 8.290 nan 0.000 0.482 114 I N -2.539 118.045 120.570 0.022 0.000 3.145 114 I HA 0.944 5.113 4.170 -0.000 0.000 0.313 114 I C -0.700 175.428 176.117 0.019 0.000 1.122 114 I CA -1.371 59.939 61.300 0.016 0.000 0.987 114 I CB 2.497 40.507 38.000 0.018 0.000 1.236 114 I HN 0.745 nan 8.210 nan 0.000 0.453 115 E N 3.318 123.527 120.200 0.014 0.000 2.290 115 E HA 0.710 5.060 4.350 -0.000 0.000 0.274 115 E C -1.623 174.985 176.600 0.013 0.000 0.889 115 E CA -0.855 55.555 56.400 0.016 0.000 0.760 115 E CB 2.424 32.134 29.700 0.015 0.000 1.206 115 E HN 0.828 nan 8.360 nan 0.000 0.419 116 I N 0.431 121.009 120.570 0.014 0.000 2.892 116 I HA 0.750 4.920 4.170 -0.000 0.000 0.306 116 I C -1.321 174.805 176.117 0.014 0.000 1.078 116 I CA -1.087 60.220 61.300 0.012 0.000 1.032 116 I CB 2.160 40.166 38.000 0.009 0.000 1.229 116 I HN 0.246 nan 8.210 nan 0.000 0.435 117 V N 3.659 123.582 119.914 0.014 0.000 2.531 117 V HA 0.634 4.754 4.120 -0.000 0.000 0.301 117 V C -0.421 175.683 176.094 0.016 0.000 1.034 117 V CA -0.562 61.748 62.300 0.017 0.000 0.865 117 V CB 1.473 33.306 31.823 0.017 0.000 0.995 117 V HN 0.686 nan 8.190 nan 0.000 0.424 118 R N 3.084 123.595 120.500 0.018 0.000 2.422 118 R HA 0.336 4.676 4.340 -0.000 0.000 0.307 118 R C -0.041 176.271 176.300 0.021 0.000 1.004 118 R CA -0.474 55.636 56.100 0.017 0.000 0.882 118 R CB 2.127 32.435 30.300 0.014 0.000 1.164 118 R HN 1.055 nan 8.270 nan 0.000 0.489 119 E N 1.393 121.604 120.200 0.019 0.000 2.413 119 E HA -0.000 4.350 4.350 -0.000 0.000 0.263 119 E C -0.236 176.377 176.600 0.022 0.000 1.015 119 E CA -0.412 56.000 56.400 0.021 0.000 0.916 119 E CB 0.653 30.363 29.700 0.018 0.000 0.947 119 E HN 0.099 nan 8.360 nan 0.000 0.440 120 N N 3.061 121.777 118.700 0.026 0.000 2.482 120 N HA 0.062 4.802 4.740 -0.000 0.000 0.242 120 N C -1.169 174.354 175.510 0.021 0.000 1.100 120 N CA -0.208 52.858 53.050 0.027 0.000 0.946 120 N CB 0.316 38.826 38.487 0.038 0.000 1.227 120 N HN 0.368 nan 8.380 nan 0.000 0.508 121 K N 0.000 120.409 120.400 0.015 0.000 2.780 121 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 121 K CA 0.000 56.294 56.287 0.012 0.000 0.838 121 K CB 0.000 32.506 32.500 0.010 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543