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 3kip_1_O DATA FIRST_RESID 0 DATA SEQUENCE LVKKVLLING PNLNLLGTRX XXXYGTTSLS DIEQAAIEQA KLKNNDSEVL DATA SEQUENCE VFQSNTEGFI IDRIHEAKRQ GVGFVVINAG AYTHTSVGIR DALLGTAIPF DATA SEQUENCE IEVHITNVHQ REPFRHQSYL SDKAVAVICG LGVYGYTAAI EYALNYQL 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.887 176.870 0.029 0.000 1.165 0 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 0 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 1 V N 1.630 121.578 119.914 0.057 0.000 2.881 1 V HA 0.313 4.433 4.120 -0.000 0.000 0.303 1 V C 0.640 176.764 176.094 0.051 0.000 1.070 1 V CA -0.039 62.316 62.300 0.092 0.000 1.074 1 V CB 1.500 33.422 31.823 0.164 0.000 1.012 1 V HN 0.844 nan 8.190 nan 0.000 0.482 2 K N 0.973 121.408 120.400 0.059 0.000 2.567 2 K HA 0.209 4.529 4.320 -0.000 0.000 0.199 2 K C 0.293 176.921 176.600 0.047 0.000 1.412 2 K CA -0.387 55.924 56.287 0.040 0.000 1.020 2 K CB 0.478 32.997 32.500 0.031 0.000 1.487 2 K HN 0.356 nan 8.250 nan 0.000 0.531 3 K N 2.478 122.916 120.400 0.062 0.000 2.267 3 K HA 0.253 4.573 4.320 -0.000 0.000 0.282 3 K C -1.181 175.476 176.600 0.095 0.000 1.078 3 K CA -0.109 56.217 56.287 0.065 0.000 0.903 3 K CB 1.062 33.596 32.500 0.057 0.000 1.111 3 K HN -0.177 nan 8.250 nan 0.000 0.475 4 V N 5.357 125.326 119.914 0.092 0.000 2.555 4 V HA 0.438 4.558 4.120 -0.000 0.000 0.302 4 V C -1.080 175.082 176.094 0.114 0.000 1.038 4 V CA -1.101 61.276 62.300 0.128 0.000 0.887 4 V CB 1.614 33.494 31.823 0.094 0.000 0.991 4 V HN 0.575 nan 8.190 nan 0.000 0.434 5 L N 5.870 127.174 121.223 0.135 0.000 2.305 5 L HA 0.659 4.998 4.340 -0.000 0.000 0.284 5 L C -0.853 176.095 176.870 0.131 0.000 1.013 5 L CA -0.380 54.525 54.840 0.108 0.000 0.819 5 L CB 1.387 43.492 42.059 0.076 0.000 1.227 5 L HN 0.626 nan 8.230 nan 0.000 0.417 6 L N 6.784 128.079 121.223 0.120 0.000 2.265 6 L HA 0.576 4.916 4.340 -0.000 0.000 0.288 6 L C -0.879 176.081 176.870 0.150 0.000 1.058 6 L CA 0.229 55.149 54.840 0.133 0.000 0.809 6 L CB 0.452 42.563 42.059 0.087 0.000 1.179 6 L HN 0.549 nan 8.230 nan 0.000 0.429 7 I N 4.937 125.608 120.570 0.168 0.000 2.474 7 I HA 0.401 4.571 4.170 -0.000 0.000 0.294 7 I C -0.572 175.650 176.117 0.174 0.000 1.005 7 I CA -0.672 60.747 61.300 0.199 0.000 1.113 7 I CB 1.820 39.922 38.000 0.171 0.000 1.289 7 I HN 0.661 nan 8.210 nan 0.000 0.436 8 N N 2.569 121.356 118.700 0.145 0.000 2.269 8 N HA 0.606 5.345 4.740 -0.000 0.000 0.304 8 N C -0.030 175.533 175.510 0.088 0.000 1.072 8 N CA -0.414 52.704 53.050 0.114 0.000 0.802 8 N CB 2.360 40.889 38.487 0.070 0.000 1.348 8 N HN 0.746 nan 8.380 nan 0.000 0.484 9 G N 0.537 109.380 108.800 0.073 0.000 2.782 9 G HA2 0.485 4.445 3.960 -0.000 0.000 0.201 9 G HA3 0.485 4.445 3.960 -0.000 0.000 0.201 9 G C -2.558 172.322 174.900 -0.033 0.000 1.374 9 G CA -0.954 44.184 45.100 0.063 0.000 1.039 9 G HN 0.326 nan 8.290 nan 0.000 0.576 10 P HA 0.102 nan 4.420 nan 0.000 0.272 10 P C -0.191 177.041 177.300 -0.114 0.000 1.230 10 P CA 0.010 63.004 63.100 -0.177 0.000 0.788 10 P CB 0.876 32.341 31.700 -0.392 0.000 0.949 11 N N -0.794 117.862 118.700 -0.072 0.000 2.946 11 N HA -0.201 4.539 4.740 -0.000 0.000 0.223 11 N C 1.257 176.759 175.510 -0.014 0.000 0.850 11 N CA 1.235 54.263 53.050 -0.038 0.000 1.057 11 N CB -1.816 36.650 38.487 -0.035 0.000 1.020 11 N HN 0.358 nan 8.380 nan 0.000 0.616 12 L N 2.388 123.606 121.223 -0.009 0.000 2.127 12 L HA -0.167 4.172 4.340 -0.000 0.000 0.211 12 L C 2.238 179.107 176.870 -0.001 0.000 1.089 12 L CA 1.860 56.709 54.840 0.014 0.000 0.757 12 L CB -0.545 41.536 42.059 0.037 0.000 0.899 12 L HN 0.392 nan 8.230 nan 0.000 0.434 13 N N 0.825 119.513 118.700 -0.021 0.000 2.314 13 N HA -0.265 4.475 4.740 -0.000 0.000 0.191 13 N C 1.573 177.075 175.510 -0.013 0.000 1.007 13 N CA 1.628 54.663 53.050 -0.026 0.000 0.883 13 N CB -0.615 37.852 38.487 -0.034 0.000 0.969 13 N HN 0.449 nan 8.380 nan 0.000 0.441 14 L N 1.038 122.259 121.223 -0.002 0.000 2.554 14 L HA 0.192 4.532 4.340 -0.000 0.000 0.226 14 L C 0.974 177.853 176.870 0.015 0.000 1.137 14 L CA -0.197 54.647 54.840 0.006 0.000 0.863 14 L CB -0.263 41.803 42.059 0.011 0.000 0.985 14 L HN 0.217 nan 8.230 nan 0.000 0.451 15 L N -0.786 120.448 121.223 0.017 0.000 2.367 15 L HA 0.544 4.883 4.340 -0.000 0.000 0.275 15 L C 0.061 176.936 176.870 0.008 0.000 1.129 15 L CA -0.024 54.831 54.840 0.026 0.000 0.839 15 L CB 0.472 42.556 42.059 0.043 0.000 1.133 15 L HN -0.032 nan 8.230 nan 0.000 0.453 16 G N 1.902 110.704 108.800 0.002 0.000 3.164 16 G HA2 0.416 4.376 3.960 -0.000 0.000 0.312 16 G HA3 0.416 4.376 3.960 -0.000 0.000 0.312 16 G C 0.289 175.193 174.900 0.006 0.000 1.530 16 G CA -0.266 44.842 45.100 0.014 0.000 1.079 16 G HN 0.752 nan 8.290 nan 0.000 0.527 17 T N 0.791 115.359 114.554 0.024 0.000 3.188 17 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 17 T C 1.136 175.867 174.700 0.052 0.000 1.077 17 T CA -0.049 62.065 62.100 0.025 0.000 0.967 17 T CB 0.403 69.283 68.868 0.019 0.000 1.006 17 T HN 0.386 nan 8.240 nan 0.000 0.552 24 G N 0.650 109.288 108.800 -0.271 0.000 2.547 24 G HA2 0.358 4.318 3.960 -0.000 0.000 0.291 24 G HA3 0.358 4.318 3.960 -0.000 0.000 0.291 24 G C 0.602 175.381 174.900 -0.201 0.000 1.211 24 G CA 0.039 44.970 45.100 -0.283 0.000 0.950 24 G HN 0.484 nan 8.290 nan 0.000 0.504 25 T N -2.016 112.445 114.554 -0.156 0.000 3.565 25 T HA 0.132 4.482 4.350 -0.000 0.000 0.248 25 T C 0.595 175.259 174.700 -0.059 0.000 1.033 25 T CA -0.040 61.997 62.100 -0.104 0.000 0.952 25 T CB -0.730 68.087 68.868 -0.085 0.000 1.072 25 T HN 0.230 nan 8.240 nan 0.000 0.609 26 T N 3.339 117.866 114.554 -0.046 0.000 2.749 26 T HA 0.449 4.799 4.350 -0.000 0.000 0.295 26 T C 0.558 175.248 174.700 -0.017 0.000 0.936 26 T CA -0.589 61.499 62.100 -0.021 0.000 1.060 26 T CB 0.944 69.813 68.868 0.002 0.000 0.904 26 T HN 0.638 nan 8.240 nan 0.000 0.500 27 S N 3.208 118.894 115.700 -0.023 0.000 2.687 27 S HA 0.406 4.876 4.470 -0.000 0.000 0.283 27 S C 1.305 175.881 174.600 -0.040 0.000 1.170 27 S CA -0.988 57.197 58.200 -0.026 0.000 1.008 27 S CB 0.912 64.096 63.200 -0.027 0.000 1.026 27 S HN 0.561 nan 8.310 nan 0.000 0.541 28 L N 1.929 123.126 121.223 -0.044 0.000 2.017 28 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 28 L C 2.565 179.383 176.870 -0.087 0.000 1.073 28 L CA 2.469 57.265 54.840 -0.074 0.000 0.745 28 L CB -1.247 40.775 42.059 -0.062 0.000 0.894 28 L HN 0.910 nan 8.230 nan 0.000 0.432 29 S N -0.381 115.282 115.700 -0.061 0.000 2.381 29 S HA -0.303 4.167 4.470 -0.000 0.000 0.230 29 S C 1.740 176.307 174.600 -0.056 0.000 1.052 29 S CA 1.931 60.099 58.200 -0.053 0.000 1.068 29 S CB -0.643 62.534 63.200 -0.038 0.000 0.918 29 S HN 0.680 nan 8.310 nan 0.000 0.448 30 D N 0.836 121.205 120.400 -0.052 0.000 2.092 30 D HA -0.097 4.543 4.640 -0.000 0.000 0.193 30 D C 1.919 178.179 176.300 -0.066 0.000 0.994 30 D CA 1.488 55.460 54.000 -0.046 0.000 0.828 30 D CB -0.512 40.268 40.800 -0.034 0.000 0.963 30 D HN 0.484 nan 8.370 nan 0.000 0.450 31 I N 1.287 121.790 120.570 -0.112 0.000 2.226 31 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 31 I C 2.317 178.322 176.117 -0.186 0.000 1.100 31 I CA 1.064 62.248 61.300 -0.193 0.000 1.374 31 I CB -0.254 37.518 38.000 -0.380 0.000 1.057 31 I HN 0.020 nan 8.210 nan 0.000 0.413 32 E N 0.409 120.518 120.200 -0.153 0.000 2.023 32 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 32 E C 2.232 178.798 176.600 -0.057 0.000 1.003 32 E CA 1.063 57.404 56.400 -0.100 0.000 0.809 32 E CB -0.236 29.421 29.700 -0.071 0.000 0.755 32 E HN 0.412 nan 8.360 nan 0.000 0.449 33 Q N 0.347 120.120 119.800 -0.045 0.000 2.077 33 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 33 Q C 2.168 178.157 176.000 -0.017 0.000 0.989 33 Q CA 1.850 57.638 55.803 -0.025 0.000 0.853 33 Q CB -0.689 28.037 28.738 -0.021 0.000 0.907 33 Q HN 0.333 nan 8.270 nan 0.000 0.418 34 A N 0.372 123.179 122.820 -0.021 0.000 1.930 34 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 34 A C 2.257 179.844 177.584 0.004 0.000 1.175 34 A CA 1.872 53.908 52.037 -0.002 0.000 0.627 34 A CB -0.603 18.400 19.000 0.006 0.000 0.815 34 A HN 0.367 nan 8.150 nan 0.000 0.443 35 A N 0.229 123.042 122.820 -0.012 0.000 1.872 35 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 35 A C 2.091 179.679 177.584 0.008 0.000 1.187 35 A CA 1.356 53.393 52.037 0.001 0.000 0.614 35 A CB -0.608 18.383 19.000 -0.016 0.000 0.826 35 A HN 0.468 nan 8.150 nan 0.000 0.442 36 I N -0.149 120.421 120.570 0.001 0.000 2.151 36 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 36 I C 2.397 178.520 176.117 0.009 0.000 1.080 36 I CA 1.502 62.806 61.300 0.007 0.000 1.339 36 I CB -0.601 37.401 38.000 0.004 0.000 1.039 36 I HN 0.327 nan 8.210 nan 0.000 0.409 37 E N 0.531 120.735 120.200 0.007 0.000 2.153 37 E HA -0.257 4.092 4.350 -0.000 0.000 0.194 37 E C 2.062 178.670 176.600 0.014 0.000 0.988 37 E CA 1.075 57.480 56.400 0.010 0.000 0.811 37 E CB -0.260 29.445 29.700 0.009 0.000 0.746 37 E HN 0.577 nan 8.360 nan 0.000 0.466 38 Q N -0.011 119.800 119.800 0.017 0.000 2.050 38 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 38 Q C 2.103 178.112 176.000 0.016 0.000 0.980 38 Q CA 1.413 57.229 55.803 0.021 0.000 0.840 38 Q CB -0.042 28.712 28.738 0.027 0.000 0.898 38 Q HN 0.231 nan 8.270 nan 0.000 0.424 39 A N 1.325 124.153 122.820 0.013 0.000 1.858 39 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 39 A C 1.945 179.535 177.584 0.010 0.000 1.190 39 A CA 1.680 53.723 52.037 0.011 0.000 0.617 39 A CB -0.442 18.566 19.000 0.013 0.000 0.827 39 A HN 0.267 nan 8.150 nan 0.000 0.443 40 K N -0.911 119.495 120.400 0.011 0.000 2.044 40 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 40 K C 1.911 178.516 176.600 0.009 0.000 1.049 40 K CA 1.531 57.823 56.287 0.009 0.000 0.927 40 K CB -0.603 31.902 32.500 0.009 0.000 0.713 40 K HN 0.353 nan 8.250 nan 0.000 0.443 41 L N 2.304 123.533 121.223 0.010 0.000 1.997 41 L HA -0.251 4.089 4.340 -0.000 0.000 0.216 41 L C 1.894 178.769 176.870 0.008 0.000 1.074 41 L CA 1.907 56.752 54.840 0.010 0.000 0.763 41 L CB -0.528 41.538 42.059 0.013 0.000 0.890 41 L HN 0.068 nan 8.230 nan 0.000 0.434 42 K N -0.433 119.972 120.400 0.007 0.000 2.189 42 K HA -0.296 4.024 4.320 -0.000 0.000 0.207 42 K C 1.573 178.175 176.600 0.004 0.000 1.046 42 K CA 1.281 57.571 56.287 0.004 0.000 0.928 42 K CB -0.909 31.592 32.500 0.002 0.000 0.720 42 K HN 0.589 nan 8.250 nan 0.000 0.458 43 N N 0.423 119.126 118.700 0.005 0.000 2.967 43 N HA -0.200 4.540 4.740 -0.000 0.000 0.218 43 N C -0.596 174.916 175.510 0.004 0.000 0.870 43 N CA 1.398 54.450 53.050 0.004 0.000 1.030 43 N CB -1.788 36.701 38.487 0.004 0.000 1.027 43 N HN 0.466 nan 8.380 nan 0.000 0.603 44 N N 0.869 119.572 118.700 0.003 0.000 2.802 44 N HA 0.290 5.029 4.740 -0.000 0.000 0.288 44 N C -0.689 174.824 175.510 0.005 0.000 1.268 44 N CA 0.456 53.508 53.050 0.003 0.000 1.035 44 N CB -0.375 38.113 38.487 0.001 0.000 1.353 44 N HN 0.314 nan 8.380 nan 0.000 0.522 45 D N -1.176 119.227 120.400 0.007 0.000 2.708 45 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 45 D C -0.729 175.578 176.300 0.011 0.000 1.146 45 D CA 1.255 55.261 54.000 0.009 0.000 0.662 45 D CB -1.085 39.720 40.800 0.008 0.000 1.059 45 D HN 0.697 nan 8.370 nan 0.000 0.428 46 S N -0.925 114.782 115.700 0.011 0.000 2.747 46 S HA 0.792 5.262 4.470 -0.000 0.000 0.300 46 S C -0.083 174.527 174.600 0.017 0.000 1.121 46 S CA -0.904 57.305 58.200 0.015 0.000 0.995 46 S CB 2.808 66.016 63.200 0.012 0.000 1.113 46 S HN 0.160 nan 8.310 nan 0.000 0.547 47 E N -0.438 119.776 120.200 0.023 0.000 2.372 47 E HA 0.512 4.862 4.350 -0.000 0.000 0.279 47 E C -1.858 174.762 176.600 0.033 0.000 0.946 47 E CA -0.833 55.583 56.400 0.026 0.000 0.769 47 E CB 2.414 32.131 29.700 0.028 0.000 1.230 47 E HN 0.409 nan 8.360 nan 0.000 0.442 48 V N 3.322 123.255 119.914 0.033 0.000 2.417 48 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 48 V C -0.358 175.761 176.094 0.043 0.000 1.024 48 V CA -0.604 61.722 62.300 0.042 0.000 0.861 48 V CB 1.126 32.971 31.823 0.036 0.000 0.985 48 V HN 0.466 nan 8.190 nan 0.000 0.436 49 L N 5.450 126.705 121.223 0.054 0.000 2.344 49 L HA 0.797 5.137 4.340 -0.000 0.000 0.272 49 L C -0.248 176.667 176.870 0.076 0.000 1.035 49 L CA -0.877 53.997 54.840 0.057 0.000 0.807 49 L CB 1.842 43.933 42.059 0.053 0.000 1.237 49 L HN 0.571 nan 8.230 nan 0.000 0.442 50 V N -0.881 119.086 119.914 0.088 0.000 2.680 50 V HA 0.682 4.802 4.120 -0.000 0.000 0.309 50 V C -1.147 175.068 176.094 0.202 0.000 1.052 50 V CA -0.660 61.703 62.300 0.105 0.000 0.908 50 V CB 1.820 33.668 31.823 0.042 0.000 1.001 50 V HN 0.595 nan 8.190 nan 0.000 0.431 51 F N 2.421 122.378 119.950 0.012 0.000 2.613 51 F HA 0.782 5.308 4.527 -0.000 0.000 0.310 51 F C -0.834 174.981 175.800 0.025 0.000 1.085 51 F CA -0.192 57.819 58.000 0.018 0.000 0.945 51 F CB 2.236 41.251 39.000 0.025 0.000 1.298 51 F HN 0.790 nan 8.300 nan 0.000 0.455 52 Q N 3.747 123.116 119.800 -0.717 0.000 2.295 52 Q HA 0.476 4.816 4.340 -0.000 0.000 0.268 52 Q C -1.999 173.633 176.000 -0.613 0.000 1.010 52 Q CA -0.270 55.281 55.803 -0.421 0.000 0.856 52 Q CB 2.319 30.934 28.738 -0.205 0.000 1.349 52 Q HN 0.815 nan 8.270 nan 0.000 0.412 53 S N 2.583 118.125 115.700 -0.262 0.000 2.556 53 S HA 0.537 5.007 4.470 -0.000 0.000 0.271 53 S C -0.389 174.243 174.600 0.052 0.000 1.135 53 S CA -0.438 57.717 58.200 -0.075 0.000 0.858 53 S CB 1.039 64.333 63.200 0.157 0.000 1.114 53 S HN 0.666 nan 8.310 nan 0.000 0.468 54 N N 1.101 119.836 118.700 0.058 0.000 2.299 54 N HA 0.117 4.857 4.740 -0.000 0.000 0.187 54 N C -0.376 175.229 175.510 0.158 0.000 1.099 54 N CA 0.325 53.412 53.050 0.062 0.000 0.867 54 N CB 0.471 38.963 38.487 0.008 0.000 0.974 54 N HN 0.500 nan 8.380 nan 0.000 0.477 55 T N 0.909 115.502 114.554 0.064 0.000 2.743 55 T HA 0.079 4.428 4.350 -0.000 0.000 0.293 55 T C 1.342 176.009 174.700 -0.056 0.000 0.945 55 T CA -0.369 61.659 62.100 -0.121 0.000 1.030 55 T CB 2.380 70.819 68.868 -0.715 0.000 0.912 55 T HN 0.161 nan 8.240 nan 0.000 0.483 56 E N 3.513 123.561 120.200 -0.253 0.000 2.065 56 E HA -0.215 4.134 4.350 -0.000 0.000 0.201 56 E C 2.328 178.792 176.600 -0.227 0.000 1.016 56 E CA 1.786 57.888 56.400 -0.497 0.000 0.818 56 E CB -0.467 28.719 29.700 -0.856 0.000 0.749 56 E HN 0.850 nan 8.360 nan 0.000 0.453 57 G N 0.371 109.026 108.800 -0.241 0.000 2.476 57 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 57 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 57 G C 1.276 176.244 174.900 0.113 0.000 1.164 57 G CA 1.115 46.148 45.100 -0.112 0.000 0.768 57 G HN 0.261 nan 8.290 nan 0.000 0.560 58 F N 1.015 120.956 119.950 -0.016 0.000 2.126 58 F HA 0.024 4.551 4.527 -0.000 0.000 0.299 58 F C 2.689 178.507 175.800 0.030 0.000 1.096 58 F CA -0.073 57.952 58.000 0.042 0.000 1.255 58 F CB -1.093 38.004 39.000 0.161 0.000 0.997 58 F HN 0.113 nan 8.300 nan 0.000 0.479 59 I N -0.418 120.307 120.570 0.259 0.000 2.361 59 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 59 I C 2.378 178.458 176.117 -0.062 0.000 1.133 59 I CA 1.157 62.547 61.300 0.149 0.000 1.413 59 I CB -0.412 37.696 38.000 0.180 0.000 1.073 59 I HN 0.055 nan 8.210 nan 0.000 0.424 60 I N 0.396 120.902 120.570 -0.108 0.000 2.193 60 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 60 I C 2.099 177.946 176.117 -0.450 0.000 1.084 60 I CA 1.263 62.412 61.300 -0.252 0.000 1.365 60 I CB -0.439 37.409 38.000 -0.252 0.000 1.064 60 I HN 0.171 nan 8.210 nan 0.000 0.410 61 D N 0.568 120.765 120.400 -0.337 0.000 2.172 61 D HA -0.247 4.393 4.640 -0.000 0.000 0.196 61 D C 2.192 178.336 176.300 -0.261 0.000 0.999 61 D CA 1.244 55.063 54.000 -0.303 0.000 0.856 61 D CB -0.266 40.459 40.800 -0.125 0.000 0.934 61 D HN 0.091 nan 8.370 nan 0.000 0.453 62 R N 0.605 120.920 120.500 -0.308 0.000 2.090 62 R HA 0.062 4.402 4.340 -0.000 0.000 0.228 62 R C 2.243 178.389 176.300 -0.258 0.000 1.110 62 R CA 0.648 56.482 56.100 -0.444 0.000 0.973 62 R CB -0.700 28.981 30.300 -1.031 0.000 0.869 62 R HN 0.209 nan 8.270 nan 0.000 0.440 63 I N -0.437 120.029 120.570 -0.174 0.000 2.202 63 I HA -0.283 3.886 4.170 -0.000 0.000 0.242 63 I C 2.043 178.204 176.117 0.072 0.000 1.091 63 I CA 1.507 62.777 61.300 -0.049 0.000 1.368 63 I CB -0.407 37.577 38.000 -0.026 0.000 1.058 63 I HN 0.341 nan 8.210 nan 0.000 0.410 64 H N 0.064 119.081 119.070 -0.088 0.000 2.289 64 H HA -0.267 4.289 4.556 -0.000 0.000 0.294 64 H C 2.218 177.507 175.328 -0.065 0.000 1.095 64 H CA 1.660 57.669 56.048 -0.066 0.000 1.256 64 H CB -0.134 29.594 29.762 -0.057 0.000 1.359 64 H HN 0.404 nan 8.280 nan 0.000 0.487 65 E N 0.872 121.104 120.200 0.055 0.000 2.049 65 E HA -0.242 4.108 4.350 -0.000 0.000 0.198 65 E C 2.525 179.113 176.600 -0.018 0.000 1.007 65 E CA 0.987 57.379 56.400 -0.014 0.000 0.809 65 E CB -0.102 29.551 29.700 -0.078 0.000 0.749 65 E HN 0.446 nan 8.360 nan 0.000 0.450 66 A N 1.300 124.101 122.820 -0.032 0.000 1.892 66 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 66 A C 2.096 179.681 177.584 0.002 0.000 1.188 66 A CA 2.313 54.339 52.037 -0.018 0.000 0.631 66 A CB -0.601 18.385 19.000 -0.023 0.000 0.822 66 A HN 0.197 nan 8.150 nan 0.000 0.447 67 K N -0.047 120.356 120.400 0.004 0.000 2.097 67 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 67 K C 2.055 178.655 176.600 -0.000 0.000 1.049 67 K CA 1.629 57.917 56.287 0.001 0.000 0.933 67 K CB -0.282 32.209 32.500 -0.015 0.000 0.717 67 K HN 0.478 nan 8.250 nan 0.000 0.442 68 R N 0.190 120.689 120.500 -0.002 0.000 2.152 68 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 68 R C 1.593 177.894 176.300 0.001 0.000 1.117 68 R CA 1.557 57.655 56.100 -0.002 0.000 0.981 68 R CB -0.058 30.240 30.300 -0.003 0.000 0.870 68 R HN 0.497 nan 8.270 nan 0.000 0.451 69 Q N -0.311 119.491 119.800 0.003 0.000 2.280 69 Q HA 0.163 4.503 4.340 -0.000 0.000 0.202 69 Q C 0.581 176.591 176.000 0.016 0.000 0.903 69 Q CA 0.393 56.201 55.803 0.008 0.000 0.948 69 Q CB 0.837 29.579 28.738 0.007 0.000 1.058 69 Q HN 0.335 nan 8.270 nan 0.000 0.493 70 G N 1.630 110.440 108.800 0.017 0.000 2.341 70 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.292 70 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.292 70 G C 0.253 175.177 174.900 0.039 0.000 1.021 70 G CA 0.102 45.218 45.100 0.026 0.000 0.905 70 G HN 0.304 nan 8.290 nan 0.000 0.508 71 V N -0.167 119.771 119.914 0.039 0.000 2.617 71 V HA 0.319 4.439 4.120 -0.000 0.000 0.304 71 V C 1.841 177.983 176.094 0.080 0.000 1.040 71 V CA 1.616 63.952 62.300 0.060 0.000 1.149 71 V CB 1.209 33.063 31.823 0.052 0.000 0.914 71 V HN 0.630 nan 8.190 nan 0.000 0.487 72 G N 4.086 112.959 108.800 0.121 0.000 2.887 72 G HA2 0.155 4.115 3.960 -0.000 0.000 0.211 72 G HA3 0.155 4.115 3.960 -0.000 0.000 0.211 72 G C -0.164 174.876 174.900 0.233 0.000 1.152 72 G CA 0.174 45.372 45.100 0.162 0.000 0.769 72 G HN 0.482 nan 8.290 nan 0.000 0.541 73 F N -0.453 119.532 119.950 0.057 0.000 2.665 73 F HA 0.571 5.098 4.527 -0.000 0.000 0.308 73 F C -1.398 174.435 175.800 0.056 0.000 1.112 73 F CA -0.949 57.074 58.000 0.037 0.000 0.972 73 F CB 2.109 41.113 39.000 0.007 0.000 1.295 73 F HN -0.168 nan 8.300 nan 0.000 0.440 74 V N 4.879 124.887 119.914 0.156 0.000 2.540 74 V HA 0.540 4.659 4.120 -0.000 0.000 0.302 74 V C -1.031 175.291 176.094 0.380 0.000 1.035 74 V CA -0.854 61.590 62.300 0.240 0.000 0.873 74 V CB 1.846 33.719 31.823 0.084 0.000 0.992 74 V HN 0.527 nan 8.190 nan 0.000 0.428 75 V N 6.633 126.742 119.914 0.324 0.000 2.347 75 V HA 0.534 4.654 4.120 -0.000 0.000 0.280 75 V C -0.284 175.935 176.094 0.208 0.000 1.021 75 V CA -0.337 62.130 62.300 0.279 0.000 0.847 75 V CB 1.449 33.414 31.823 0.238 0.000 0.990 75 V HN 0.724 nan 8.190 nan 0.000 0.444 76 I N 5.002 125.669 120.570 0.162 0.000 2.533 76 I HA 0.545 4.715 4.170 -0.000 0.000 0.290 76 I C -0.905 175.230 176.117 0.030 0.000 1.056 76 I CA -0.439 60.919 61.300 0.097 0.000 1.057 76 I CB 1.923 39.927 38.000 0.007 0.000 1.240 76 I HN 0.589 nan 8.210 nan 0.000 0.423 77 N N 6.120 124.854 118.700 0.056 0.000 2.569 77 N HA 0.399 5.139 4.740 -0.000 0.000 0.254 77 N C 0.102 175.619 175.510 0.011 0.000 1.004 77 N CA -0.250 52.778 53.050 -0.036 0.000 0.904 77 N CB 1.903 40.427 38.487 0.062 0.000 1.165 77 N HN 0.734 nan 8.380 nan 0.000 0.513 78 A N 2.397 125.198 122.820 -0.032 0.000 2.235 78 A HA 0.360 4.680 4.320 -0.000 0.000 0.208 78 A C 1.380 178.968 177.584 0.007 0.000 1.172 78 A CA 0.754 52.807 52.037 0.028 0.000 0.786 78 A CB -0.926 18.094 19.000 0.035 0.000 0.804 78 A HN 0.969 nan 8.150 nan 0.000 0.479 79 G N -0.690 108.107 108.800 -0.005 0.000 2.594 79 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.297 79 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.297 79 G C 1.383 176.260 174.900 -0.038 0.000 1.273 79 G CA 1.205 46.304 45.100 -0.002 0.000 0.974 79 G HN 1.476 nan 8.290 nan 0.000 0.552 80 A N -1.859 120.917 122.820 -0.073 0.000 2.032 80 A HA 0.007 4.327 4.320 -0.000 0.000 0.221 80 A C 2.137 179.736 177.584 0.025 0.000 1.165 80 A CA 2.679 54.721 52.037 0.009 0.000 0.645 80 A CB -0.544 18.433 19.000 -0.039 0.000 0.807 80 A HN 0.906 nan 8.150 nan 0.000 0.453 81 Y N 0.713 121.026 120.300 0.022 0.000 2.497 81 Y HA -0.093 4.457 4.550 -0.000 0.000 0.292 81 Y C 2.673 178.571 175.900 -0.002 0.000 1.137 81 Y CA 0.865 58.977 58.100 0.020 0.000 1.285 81 Y CB -1.589 36.875 38.460 0.008 0.000 0.991 81 Y HN 0.291 nan 8.280 nan 0.000 0.556 82 T N -0.867 113.691 114.554 0.006 0.000 2.778 82 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 82 T C 1.262 175.947 174.700 -0.026 0.000 1.050 82 T CA 1.966 64.012 62.100 -0.089 0.000 1.137 82 T CB -0.234 68.448 68.868 -0.311 0.000 0.860 82 T HN 0.523 nan 8.240 nan 0.000 0.468 83 H N -0.159 119.073 119.070 0.271 0.000 2.592 83 H HA 0.225 4.781 4.556 -0.000 0.000 0.265 83 H C 2.318 177.846 175.328 0.333 0.000 0.955 83 H CA 1.432 57.620 56.048 0.234 0.000 1.175 83 H CB 0.180 30.089 29.762 0.245 0.000 1.433 83 H HN 0.551 nan 8.280 nan 0.000 0.537 84 T N -3.413 111.412 114.554 0.450 0.000 2.969 84 T HA 0.122 4.472 4.350 -0.000 0.000 0.258 84 T C 0.866 175.690 174.700 0.207 0.000 0.962 84 T CA -0.218 62.107 62.100 0.375 0.000 0.903 84 T CB 0.138 69.171 68.868 0.275 0.000 1.177 84 T HN 0.019 nan 8.240 nan 0.000 0.511 85 S N 1.318 117.117 115.700 0.164 0.000 2.466 85 S HA 0.481 4.951 4.470 -0.000 0.000 0.313 85 S C 0.969 175.442 174.600 -0.212 0.000 1.078 85 S CA -0.620 57.534 58.200 -0.076 0.000 1.115 85 S CB 0.543 63.688 63.200 -0.092 0.000 1.006 85 S HN 0.236 nan 8.310 nan 0.000 0.487 86 V N 5.180 124.852 119.914 -0.403 0.000 2.788 86 V HA 0.066 4.186 4.120 -0.000 0.000 0.251 86 V C 2.520 178.486 176.094 -0.213 0.000 1.068 86 V CA 1.783 63.827 62.300 -0.427 0.000 1.090 86 V CB -0.890 30.606 31.823 -0.545 0.000 0.710 86 V HN 0.844 nan 8.190 nan 0.000 0.467 87 G N 0.420 109.109 108.800 -0.185 0.000 2.422 87 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 87 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 87 G C 1.552 176.384 174.900 -0.115 0.000 1.146 87 G CA 0.890 45.911 45.100 -0.131 0.000 0.769 87 G HN 0.485 nan 8.290 nan 0.000 0.547 88 I N 0.432 120.921 120.570 -0.134 0.000 2.226 88 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 88 I C 2.826 178.868 176.117 -0.124 0.000 1.100 88 I CA 1.355 62.582 61.300 -0.121 0.000 1.374 88 I CB -0.265 37.672 38.000 -0.105 0.000 1.057 88 I HN 0.152 nan 8.210 nan 0.000 0.413 89 R N 1.107 121.550 120.500 -0.095 0.000 2.091 89 R HA -0.232 4.108 4.340 -0.000 0.000 0.238 89 R C 1.538 177.816 176.300 -0.038 0.000 1.136 89 R CA 2.271 58.338 56.100 -0.055 0.000 0.959 89 R CB -0.274 30.037 30.300 0.019 0.000 0.856 89 R HN 0.269 nan 8.270 nan 0.000 0.437 90 D N -0.116 120.259 120.400 -0.041 0.000 2.277 90 D HA 0.037 4.677 4.640 -0.000 0.000 0.208 90 D C 1.532 177.832 176.300 0.001 0.000 0.962 90 D CA 1.095 55.085 54.000 -0.017 0.000 0.865 90 D CB 0.207 40.989 40.800 -0.029 0.000 0.939 90 D HN 0.415 nan 8.370 nan 0.000 0.510 91 A N 0.025 122.850 122.820 0.008 0.000 1.930 91 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 91 A C 2.186 179.776 177.584 0.010 0.000 1.176 91 A CA 0.533 52.613 52.037 0.072 0.000 0.632 91 A CB -0.508 18.554 19.000 0.103 0.000 0.819 91 A HN 0.181 nan 8.150 nan 0.000 0.445 92 L N -0.468 120.718 121.223 -0.061 0.000 2.056 92 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 92 L C 2.465 179.350 176.870 0.025 0.000 1.078 92 L CA 1.002 55.797 54.840 -0.075 0.000 0.749 92 L CB -0.455 41.427 42.059 -0.296 0.000 0.901 92 L HN 0.354 nan 8.230 nan 0.000 0.433 93 L N -0.891 120.354 121.223 0.037 0.000 2.109 93 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 93 L C 2.680 179.558 176.870 0.013 0.000 1.086 93 L CA 1.054 55.923 54.840 0.049 0.000 0.760 93 L CB -1.191 40.900 42.059 0.054 0.000 0.910 93 L HN 0.309 nan 8.230 nan 0.000 0.437 94 G N 0.497 109.292 108.800 -0.008 0.000 2.480 94 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.216 94 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.216 94 G C 1.589 176.453 174.900 -0.059 0.000 1.200 94 G CA 1.529 46.602 45.100 -0.046 0.000 0.782 94 G HN 0.443 nan 8.290 nan 0.000 0.554 95 T N -1.808 112.714 114.554 -0.054 0.000 3.113 95 T HA 0.419 4.768 4.350 -0.000 0.000 0.256 95 T C 1.638 176.330 174.700 -0.014 0.000 1.131 95 T CA 1.087 63.158 62.100 -0.047 0.000 1.074 95 T CB -0.099 68.750 68.868 -0.031 0.000 0.944 95 T HN 1.540 nan 8.240 nan 0.000 0.516 96 A N 0.941 123.763 122.820 0.004 0.000 2.832 96 A HA -0.130 4.190 4.320 -0.000 0.000 0.280 96 A C 0.339 177.935 177.584 0.020 0.000 1.464 96 A CA 0.734 52.782 52.037 0.020 0.000 0.804 96 A CB -2.710 16.299 19.000 0.015 0.000 1.020 96 A HN 0.760 nan 8.150 nan 0.000 0.563 97 I N 1.177 121.758 120.570 0.017 0.000 2.337 97 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 97 I C -1.742 174.342 176.117 -0.054 0.000 1.046 97 I CA -2.005 59.288 61.300 -0.013 0.000 1.324 97 I CB 0.845 38.839 38.000 -0.010 0.000 1.409 97 I HN 0.125 nan 8.210 nan 0.000 0.494 98 P HA 0.277 nan 4.420 nan 0.000 0.274 98 P C -1.012 175.767 177.300 -0.869 0.000 1.231 98 P CA 0.002 62.809 63.100 -0.488 0.000 0.790 98 P CB 0.703 32.044 31.700 -0.597 0.000 0.951 99 F N -0.553 118.950 119.950 -0.745 0.000 2.613 99 F HA 0.711 5.237 4.527 -0.000 0.000 0.310 99 F C -1.285 174.431 175.800 -0.140 0.000 1.085 99 F CA -1.396 56.310 58.000 -0.491 0.000 0.945 99 F CB 0.975 39.842 39.000 -0.221 0.000 1.298 99 F HN 0.045 nan 8.300 nan 0.000 0.455 100 I N 1.460 122.201 120.570 0.285 0.000 2.603 100 I HA 0.384 4.554 4.170 -0.000 0.000 0.300 100 I C -0.847 175.388 176.117 0.195 0.000 1.017 100 I CA -0.790 60.602 61.300 0.152 0.000 1.098 100 I CB 2.112 40.205 38.000 0.154 0.000 1.279 100 I HN 0.779 nan 8.210 nan 0.000 0.437 101 E N 5.216 125.466 120.200 0.083 0.000 2.165 101 E HA 0.514 4.864 4.350 -0.000 0.000 0.266 101 E C -1.841 174.669 176.600 -0.150 0.000 0.889 101 E CA -0.525 55.888 56.400 0.021 0.000 0.756 101 E CB 1.976 31.720 29.700 0.073 0.000 1.131 101 E HN 0.333 nan 8.360 nan 0.000 0.411 102 V N 5.147 124.898 119.914 -0.273 0.000 2.555 102 V HA 0.347 4.467 4.120 -0.000 0.000 0.302 102 V C -0.599 175.191 176.094 -0.508 0.000 1.038 102 V CA -0.739 61.338 62.300 -0.373 0.000 0.887 102 V CB 1.718 33.226 31.823 -0.524 0.000 0.991 102 V HN 0.682 nan 8.190 nan 0.000 0.434 103 H N 4.653 123.619 119.070 -0.174 0.000 2.609 103 H HA 0.448 5.004 4.556 -0.000 0.000 0.344 103 H C 0.729 175.977 175.328 -0.133 0.000 1.040 103 H CA -0.491 55.483 56.048 -0.124 0.000 1.216 103 H CB 2.269 31.987 29.762 -0.073 0.000 1.529 103 H HN 0.506 nan 8.280 nan 0.000 0.519 104 I N 1.520 122.099 120.570 0.014 0.000 2.208 104 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 104 I C 1.325 177.474 176.117 0.053 0.000 1.097 104 I CA 1.396 62.715 61.300 0.031 0.000 1.363 104 I CB 0.114 38.180 38.000 0.110 0.000 1.051 104 I HN 0.518 nan 8.210 nan 0.000 0.413 105 T N -2.757 111.831 114.554 0.057 0.000 2.942 105 T HA 0.223 4.573 4.350 -0.000 0.000 0.289 105 T C -0.129 174.568 174.700 -0.006 0.000 1.044 105 T CA -0.845 61.273 62.100 0.031 0.000 1.023 105 T CB 1.407 70.290 68.868 0.026 0.000 1.123 105 T HN 0.133 nan 8.240 nan 0.000 0.512 106 N N 1.407 120.094 118.700 -0.021 0.000 2.466 106 N HA 0.153 4.893 4.740 -0.000 0.000 0.263 106 N C 1.708 177.123 175.510 -0.160 0.000 1.178 106 N CA -0.479 52.540 53.050 -0.051 0.000 0.983 106 N CB 0.520 39.004 38.487 -0.005 0.000 1.331 106 N HN 0.617 nan 8.380 nan 0.000 0.500 107 V N 1.578 121.299 119.914 -0.322 0.000 2.636 107 V HA -0.265 3.854 4.120 -0.000 0.000 0.258 107 V C 1.537 177.338 176.094 -0.489 0.000 1.092 107 V CA 1.370 63.401 62.300 -0.449 0.000 1.110 107 V CB -0.859 30.574 31.823 -0.650 0.000 0.685 107 V HN 0.758 nan 8.190 nan 0.000 0.481 108 H N 0.297 119.213 119.070 -0.258 0.000 2.546 108 H HA 0.018 4.574 4.556 -0.000 0.000 0.277 108 H C 2.170 177.359 175.328 -0.231 0.000 1.004 108 H CA 1.599 57.388 56.048 -0.432 0.000 1.231 108 H CB 0.042 29.569 29.762 -0.391 0.000 1.382 108 H HN 0.584 nan 8.280 nan 0.000 0.580 109 Q N 0.201 119.958 119.800 -0.071 0.000 2.432 109 Q HA 0.058 4.398 4.340 -0.000 0.000 0.205 109 Q C 0.964 176.950 176.000 -0.024 0.000 0.945 109 Q CA 0.271 56.057 55.803 -0.028 0.000 0.924 109 Q CB 0.607 29.326 28.738 -0.032 0.000 1.016 109 Q HN 0.320 nan 8.270 nan 0.000 0.503 110 R N 0.098 120.568 120.500 -0.050 0.000 2.601 110 R HA 0.214 4.554 4.340 -0.000 0.000 0.220 110 R C -0.390 175.834 176.300 -0.127 0.000 1.329 110 R CA -0.748 55.290 56.100 -0.104 0.000 1.043 110 R CB 0.466 30.661 30.300 -0.175 0.000 1.807 110 R HN -0.017 nan 8.270 nan 0.000 0.537 111 E N 1.731 121.743 120.200 -0.313 0.000 2.452 111 E HA -0.046 4.304 4.350 -0.000 0.000 0.261 111 E C -1.872 174.356 176.600 -0.621 0.000 0.987 111 E CA -0.659 55.481 56.400 -0.433 0.000 0.926 111 E CB 0.217 29.562 29.700 -0.591 0.000 0.934 111 E HN 0.268 nan 8.360 nan 0.000 0.452 112 P HA -0.223 nan 4.420 nan 0.000 0.217 112 P C 0.896 177.811 177.300 -0.641 0.000 1.148 112 P CA 1.095 63.619 63.100 -0.961 0.000 0.834 112 P CB -0.070 31.364 31.700 -0.443 0.000 0.783 113 F N 0.271 120.014 119.950 -0.344 0.000 2.333 113 F HA -0.078 4.449 4.527 -0.000 0.000 0.300 113 F C 1.419 177.002 175.800 -0.362 0.000 1.083 113 F CA 0.813 58.651 58.000 -0.271 0.000 1.395 113 F CB -1.346 37.541 39.000 -0.189 0.000 1.056 113 F HN -0.183 nan 8.300 nan 0.000 0.529 114 R N -0.145 119.859 120.500 -0.827 0.000 2.320 114 R HA 0.114 4.454 4.340 -0.000 0.000 0.211 114 R C 1.026 177.196 176.300 -0.216 0.000 0.931 114 R CA 0.485 56.085 56.100 -0.833 0.000 1.071 114 R CB -0.827 28.980 30.300 -0.821 0.000 1.025 114 R HN 0.573 nan 8.270 nan 0.000 0.495 115 H N -0.241 118.681 119.070 -0.247 0.000 2.535 115 H HA 0.085 4.641 4.556 -0.000 0.000 0.273 115 H C 0.202 175.535 175.328 0.009 0.000 0.983 115 H CA -0.202 55.796 56.048 -0.084 0.000 1.238 115 H CB 0.485 30.249 29.762 0.004 0.000 1.412 115 H HN -0.007 nan 8.280 nan 0.000 0.562 116 Q N 1.318 121.187 119.800 0.115 0.000 2.267 116 Q HA 0.273 4.613 4.340 -0.000 0.000 0.255 116 Q C -0.309 175.774 176.000 0.138 0.000 0.923 116 Q CA -0.201 55.639 55.803 0.063 0.000 0.925 116 Q CB 2.007 30.725 28.738 -0.033 0.000 1.195 116 Q HN 0.092 nan 8.270 nan 0.000 0.417 117 S N 1.487 117.225 115.700 0.064 0.000 2.536 117 S HA 0.491 4.961 4.470 -0.000 0.000 0.298 117 S C -0.504 174.075 174.600 -0.035 0.000 1.083 117 S CA -0.426 57.831 58.200 0.094 0.000 0.995 117 S CB 0.530 63.830 63.200 0.167 0.000 1.058 117 S HN 0.551 nan 8.310 nan 0.000 0.488 118 Y N 2.837 123.217 120.300 0.134 0.000 2.457 118 Y HA 0.382 4.932 4.550 -0.000 0.000 0.263 118 Y C 1.256 177.224 175.900 0.114 0.000 1.164 118 Y CA 0.167 58.331 58.100 0.107 0.000 1.274 118 Y CB 0.132 38.639 38.460 0.078 0.000 1.097 118 Y HN 0.505 nan 8.280 nan 0.000 0.523 119 L N -2.260 119.120 121.223 0.262 0.000 2.362 119 L HA -0.023 4.317 4.340 -0.000 0.000 0.204 119 L C 2.200 179.243 176.870 0.288 0.000 1.060 119 L CA 0.548 55.574 54.840 0.310 0.000 0.827 119 L CB -0.549 41.676 42.059 0.276 0.000 1.027 119 L HN -0.072 nan 8.230 nan 0.000 0.474 120 S N 0.840 116.658 115.700 0.197 0.000 2.380 120 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 120 S C 1.482 176.127 174.600 0.076 0.000 1.043 120 S CA 1.945 60.222 58.200 0.129 0.000 1.038 120 S CB -0.553 62.722 63.200 0.126 0.000 0.872 120 S HN 0.630 nan 8.310 nan 0.000 0.456 121 D N -0.044 120.412 120.400 0.093 0.000 2.349 121 D HA -0.035 4.604 4.640 -0.000 0.000 0.224 121 D C 1.054 177.382 176.300 0.045 0.000 1.029 121 D CA 0.497 54.532 54.000 0.059 0.000 0.879 121 D CB 0.050 40.891 40.800 0.067 0.000 0.906 121 D HN 0.233 nan 8.370 nan 0.000 0.528 122 K N 0.047 120.485 120.400 0.064 0.000 2.438 122 K HA 0.313 4.633 4.320 -0.000 0.000 0.206 122 K C 0.559 176.984 176.600 -0.292 0.000 1.081 122 K CA -0.227 56.070 56.287 0.017 0.000 1.053 122 K CB 1.669 34.282 32.500 0.190 0.000 0.908 122 K HN 0.131 nan 8.250 nan 0.000 0.556 123 A N 0.852 123.427 122.820 -0.409 0.000 2.332 123 A HA 0.253 4.573 4.320 -0.000 0.000 0.258 123 A C 1.561 178.836 177.584 -0.514 0.000 1.087 123 A CA -0.311 51.170 52.037 -0.927 0.000 0.802 123 A CB 0.647 19.355 19.000 -0.486 0.000 1.042 123 A HN -0.086 nan 8.150 nan 0.000 0.489 124 V N 0.444 120.045 119.914 -0.522 0.000 2.453 124 V HA 0.196 4.316 4.120 -0.000 0.000 0.247 124 V C 1.202 177.183 176.094 -0.187 0.000 1.048 124 V CA 2.259 64.415 62.300 -0.240 0.000 1.049 124 V CB -0.689 31.057 31.823 -0.128 0.000 0.672 124 V HN 1.171 nan 8.190 nan 0.000 0.457 125 A N -1.364 121.325 122.820 -0.218 0.000 2.612 125 A HA 0.704 5.023 4.320 -0.000 0.000 0.293 125 A C -1.561 175.949 177.584 -0.123 0.000 1.075 125 A CA -0.374 51.550 52.037 -0.188 0.000 0.680 125 A CB 1.988 20.808 19.000 -0.299 0.000 1.279 125 A HN -0.000 nan 8.150 nan 0.000 0.411 126 V N 1.942 121.808 119.914 -0.080 0.000 2.419 126 V HA 0.390 4.510 4.120 -0.000 0.000 0.287 126 V C -0.594 175.487 176.094 -0.023 0.000 1.017 126 V CA -0.071 62.218 62.300 -0.019 0.000 0.844 126 V CB 1.071 32.927 31.823 0.054 0.000 1.011 126 V HN 0.700 nan 8.190 nan 0.000 0.429 127 I N 4.500 125.039 120.570 -0.053 0.000 2.353 127 I HA 0.574 4.744 4.170 -0.000 0.000 0.293 127 I C -0.102 176.010 176.117 -0.008 0.000 0.992 127 I CA -0.254 61.011 61.300 -0.057 0.000 1.268 127 I CB 1.407 39.334 38.000 -0.121 0.000 1.387 127 I HN 0.776 nan 8.210 nan 0.000 0.478 128 C N 4.706 124.028 119.300 0.037 0.000 2.705 128 C HA 0.702 5.162 4.460 -0.000 0.000 0.369 128 C C 0.697 175.721 174.990 0.057 0.000 1.069 128 C CA 0.321 59.394 59.018 0.092 0.000 1.260 128 C CB 0.243 28.089 27.740 0.176 0.000 1.764 128 C HN 1.148 nan 8.230 nan 0.000 0.469 129 G N 4.122 112.948 108.800 0.043 0.000 2.157 129 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.239 129 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.239 129 G C 0.095 175.025 174.900 0.049 0.000 0.982 129 G CA 0.327 45.450 45.100 0.038 0.000 0.650 129 G HN 1.148 nan 8.290 nan 0.000 0.527 130 L N 1.457 122.708 121.223 0.045 0.000 2.645 130 L HA 0.528 4.868 4.340 -0.000 0.000 0.234 130 L C 1.840 178.790 176.870 0.133 0.000 1.165 130 L CA 1.578 56.474 54.840 0.093 0.000 0.944 130 L CB -0.848 41.253 42.059 0.070 0.000 1.149 130 L HN 1.530 nan 8.230 nan 0.000 0.446 131 G N -0.892 107.963 108.800 0.092 0.000 2.562 131 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.250 131 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.250 131 G C 0.815 175.799 174.900 0.139 0.000 1.269 131 G CA -0.164 45.003 45.100 0.113 0.000 0.919 131 G HN -0.043 nan 8.290 nan 0.000 0.574 132 V N 0.284 120.317 119.914 0.198 0.000 2.809 132 V HA -0.004 4.116 4.120 -0.000 0.000 0.256 132 V C 2.213 178.505 176.094 0.330 0.000 1.080 132 V CA 2.698 65.180 62.300 0.303 0.000 1.102 132 V CB -0.710 31.246 31.823 0.223 0.000 0.705 132 V HN 0.703 nan 8.190 nan 0.000 0.475 133 Y N 1.643 122.013 120.300 0.117 0.000 2.333 133 Y HA -0.036 4.514 4.550 -0.000 0.000 0.290 133 Y C 2.146 178.089 175.900 0.071 0.000 1.144 133 Y CA 1.154 59.307 58.100 0.090 0.000 1.228 133 Y CB -0.813 37.680 38.460 0.054 0.000 0.985 133 Y HN 0.234 nan 8.280 nan 0.000 0.542 134 G N -0.181 108.576 108.800 -0.071 0.000 2.556 134 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.220 134 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.220 134 G C 1.387 176.153 174.900 -0.223 0.000 1.156 134 G CA 1.624 46.596 45.100 -0.214 0.000 0.766 134 G HN 0.527 nan 8.290 nan 0.000 0.583 135 Y N 1.033 121.289 120.300 -0.073 0.000 2.145 135 Y HA -0.104 4.446 4.550 -0.000 0.000 0.286 135 Y C 3.395 179.241 175.900 -0.089 0.000 1.145 135 Y CA 1.706 59.775 58.100 -0.052 0.000 1.148 135 Y CB -0.942 37.514 38.460 -0.006 0.000 0.981 135 Y HN 0.138 nan 8.280 nan 0.000 0.507 136 T N -0.089 114.495 114.554 0.050 0.000 2.788 136 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 136 T C 2.195 176.814 174.700 -0.135 0.000 1.044 136 T CA 1.243 63.339 62.100 -0.006 0.000 1.139 136 T CB -0.641 68.286 68.868 0.099 0.000 0.867 136 T HN 0.455 nan 8.240 nan 0.000 0.454 137 A N 1.596 124.196 122.820 -0.367 0.000 1.877 137 A HA 0.176 4.496 4.320 -0.000 0.000 0.216 137 A C 2.695 180.204 177.584 -0.126 0.000 1.186 137 A CA 1.799 53.650 52.037 -0.310 0.000 0.620 137 A CB -1.224 17.506 19.000 -0.451 0.000 0.822 137 A HN 0.501 nan 8.150 nan 0.000 0.443 138 A N -0.046 122.709 122.820 -0.108 0.000 1.908 138 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 138 A C 2.141 179.710 177.584 -0.025 0.000 1.181 138 A CA 1.639 53.649 52.037 -0.045 0.000 0.627 138 A CB -0.642 18.349 19.000 -0.016 0.000 0.818 138 A HN 0.521 nan 8.150 nan 0.000 0.445 139 I N -0.807 119.757 120.570 -0.011 0.000 2.202 139 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 139 I C 2.536 178.620 176.117 -0.054 0.000 1.091 139 I CA 1.191 62.476 61.300 -0.026 0.000 1.368 139 I CB -0.495 37.516 38.000 0.019 0.000 1.058 139 I HN 0.268 nan 8.210 nan 0.000 0.410 140 E N 0.537 120.721 120.200 -0.025 0.000 2.086 140 E HA -0.302 4.048 4.350 -0.000 0.000 0.200 140 E C 2.012 178.585 176.600 -0.046 0.000 1.012 140 E CA 1.889 58.278 56.400 -0.019 0.000 0.812 140 E CB -0.612 29.095 29.700 0.012 0.000 0.743 140 E HN 0.574 nan 8.360 nan 0.000 0.453 141 Y N 0.737 120.944 120.300 -0.155 0.000 2.200 141 Y HA -0.122 4.428 4.550 -0.000 0.000 0.290 141 Y C 2.226 177.938 175.900 -0.313 0.000 1.137 141 Y CA 1.620 59.620 58.100 -0.166 0.000 1.163 141 Y CB -0.495 37.881 38.460 -0.140 0.000 0.988 141 Y HN 0.021 nan 8.280 nan 0.000 0.518 142 A N 0.868 123.430 122.820 -0.430 0.000 1.884 142 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 142 A C 2.197 179.496 177.584 -0.474 0.000 1.197 142 A CA 2.192 53.641 52.037 -0.980 0.000 0.637 142 A CB -1.410 17.057 19.000 -0.888 0.000 0.827 142 A HN 0.558 nan 8.150 nan 0.000 0.450 143 L N -1.005 120.066 121.223 -0.253 0.000 2.549 143 L HA -0.131 4.209 4.340 -0.000 0.000 0.230 143 L C 1.203 178.002 176.870 -0.118 0.000 1.162 143 L CA 1.028 55.791 54.840 -0.128 0.000 0.834 143 L CB -0.475 41.537 42.059 -0.079 0.000 0.947 143 L HN 0.475 nan 8.230 nan 0.000 0.452 144 N N -2.219 116.367 118.700 -0.190 0.000 2.200 144 N HA 0.033 4.773 4.740 -0.000 0.000 0.224 144 N C -0.493 174.911 175.510 -0.177 0.000 1.179 144 N CA -0.302 52.644 53.050 -0.173 0.000 0.877 144 N CB 0.586 38.957 38.487 -0.194 0.000 1.072 144 N HN 0.109 nan 8.380 nan 0.000 0.519 145 Y N 2.607 122.720 120.300 -0.311 0.000 2.327 145 Y HA 0.152 4.702 4.550 -0.000 0.000 0.336 145 Y C -0.082 175.773 175.900 -0.076 0.000 1.035 145 Y CA -1.041 56.917 58.100 -0.235 0.000 1.165 145 Y CB 0.568 38.931 38.460 -0.160 0.000 1.181 145 Y HN 0.077 nan 8.280 nan 0.000 0.494 146 Q N 6.247 125.816 119.800 -0.385 0.000 2.687 146 Q HA -0.132 4.208 4.340 -0.000 0.000 0.341 146 Q C 0.345 176.218 176.000 -0.212 0.000 1.074 146 Q CA 0.561 56.178 55.803 -0.310 0.000 1.115 146 Q CB 0.151 28.652 28.738 -0.396 0.000 0.996 146 Q HN 0.833 nan 8.270 nan 0.000 0.397 147 L N 0.000 121.190 121.223 -0.054 0.000 2.949 147 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 147 L CA 0.000 54.866 54.840 0.044 0.000 0.813 147 L CB 0.000 42.080 42.059 0.035 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502