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_B DATA FIRST_RESID 0 DATA SEQUENCE LVKKVLLING PNLNLLGTRX XXXYGTTSLS DIEQAAIEQA KLKNNDSEVL DATA SEQUENCE VFQSNTEGFI IDRIHEAKRQ GVGFVVINAG AYTHTSVGIR DALLGTAIPF DATA SEQUENCE IEVHITNVHQ REPFRHQSYL SDKAVAVICG LGVYGYTAAI EYALNYQ 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 0.000 176.895 176.870 0.042 0.000 1.165 0 L CA 0.000 54.845 54.840 0.009 0.000 0.813 0 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 1 V N 2.326 122.284 119.914 0.075 0.000 2.614 1 V HA 0.218 4.338 4.120 0.000 0.000 0.291 1 V C 0.656 176.782 176.094 0.053 0.000 1.049 1 V CA -0.011 62.350 62.300 0.102 0.000 1.038 1 V CB 1.261 33.187 31.823 0.172 0.000 0.980 1 V HN 0.734 nan 8.190 nan 0.000 0.481 2 K N 2.597 123.031 120.400 0.057 0.000 2.462 2 K HA 0.239 4.559 4.320 0.000 0.000 0.201 2 K C 0.484 177.110 176.600 0.043 0.000 1.268 2 K CA 0.110 56.419 56.287 0.037 0.000 0.933 2 K CB 0.471 32.989 32.500 0.031 0.000 1.162 2 K HN 0.419 nan 8.250 nan 0.000 0.527 3 K N 1.862 122.299 120.400 0.062 0.000 2.316 3 K HA 0.351 4.671 4.320 0.000 0.000 0.267 3 K C -1.166 175.489 176.600 0.092 0.000 1.025 3 K CA -0.266 56.060 56.287 0.064 0.000 0.896 3 K CB 1.260 33.795 32.500 0.057 0.000 1.124 3 K HN -0.265 nan 8.250 nan 0.000 0.451 4 V N 4.966 124.930 119.914 0.084 0.000 2.628 4 V HA 0.409 4.529 4.120 0.000 0.000 0.306 4 V C -0.925 175.229 176.094 0.100 0.000 1.045 4 V CA -1.094 61.275 62.300 0.114 0.000 0.905 4 V CB 1.640 33.513 31.823 0.084 0.000 0.997 4 V HN 0.595 nan 8.190 nan 0.000 0.436 5 L N 5.431 126.725 121.223 0.118 0.000 2.287 5 L HA 0.638 4.978 4.340 0.000 0.000 0.287 5 L C -0.799 176.142 176.870 0.118 0.000 1.022 5 L CA -0.356 54.541 54.840 0.095 0.000 0.814 5 L CB 1.324 43.422 42.059 0.064 0.000 1.217 5 L HN 0.630 nan 8.230 nan 0.000 0.420 6 L N 6.819 128.108 121.223 0.111 0.000 2.260 6 L HA 0.547 4.887 4.340 0.000 0.000 0.289 6 L C -0.796 176.163 176.870 0.148 0.000 1.057 6 L CA 0.307 55.222 54.840 0.126 0.000 0.811 6 L CB 0.409 42.516 42.059 0.079 0.000 1.184 6 L HN 0.581 nan 8.230 nan 0.000 0.429 7 I N 5.027 125.697 120.570 0.166 0.000 2.377 7 I HA 0.357 4.527 4.170 0.000 0.000 0.293 7 I C -0.394 175.835 176.117 0.187 0.000 0.987 7 I CA -0.399 61.028 61.300 0.211 0.000 1.185 7 I CB 1.435 39.535 38.000 0.166 0.000 1.341 7 I HN 0.647 nan 8.210 nan 0.000 0.455 8 N N 3.248 122.049 118.700 0.167 0.000 2.342 8 N HA 0.509 5.249 4.740 0.000 0.000 0.293 8 N C 0.172 175.740 175.510 0.097 0.000 1.026 8 N CA -0.359 52.763 53.050 0.121 0.000 0.857 8 N CB 1.945 40.471 38.487 0.064 0.000 1.256 8 N HN 0.709 nan 8.380 nan 0.000 0.484 9 G N 1.505 110.350 108.800 0.075 0.000 2.485 9 G HA2 0.297 4.257 3.960 0.000 0.000 0.260 9 G HA3 0.297 4.257 3.960 0.000 0.000 0.260 9 G C -2.410 172.454 174.900 -0.059 0.000 1.459 9 G CA -0.703 44.418 45.100 0.035 0.000 1.060 9 G HN 0.307 nan 8.290 nan 0.000 0.546 10 P HA 0.141 nan 4.420 nan 0.000 0.272 10 P C -0.106 177.125 177.300 -0.116 0.000 1.223 10 P CA -0.080 62.898 63.100 -0.203 0.000 0.784 10 P CB 0.717 32.163 31.700 -0.423 0.000 0.923 11 N N -0.489 118.170 118.700 -0.069 0.000 2.951 11 N HA -0.184 4.556 4.740 0.000 0.000 0.218 11 N C 0.950 176.452 175.510 -0.012 0.000 0.858 11 N CA 1.075 54.105 53.050 -0.033 0.000 1.050 11 N CB -1.825 36.646 38.487 -0.026 0.000 1.012 11 N HN 0.340 nan 8.380 nan 0.000 0.611 12 L N 2.219 123.436 121.223 -0.010 0.000 2.291 12 L HA -0.034 4.306 4.340 0.000 0.000 0.214 12 L C 2.154 179.022 176.870 -0.004 0.000 1.120 12 L CA 1.171 56.018 54.840 0.012 0.000 0.799 12 L CB -0.414 41.666 42.059 0.035 0.000 0.925 12 L HN 0.338 nan 8.230 nan 0.000 0.446 13 N N 1.207 119.894 118.700 -0.023 0.000 2.405 13 N HA -0.241 4.499 4.740 0.000 0.000 0.189 13 N C 1.358 176.860 175.510 -0.013 0.000 1.021 13 N CA 1.559 54.592 53.050 -0.028 0.000 0.891 13 N CB -0.465 38.000 38.487 -0.036 0.000 0.955 13 N HN 0.420 nan 8.380 nan 0.000 0.443 14 L N 0.893 122.114 121.223 -0.002 0.000 2.607 14 L HA 0.264 4.604 4.340 0.000 0.000 0.228 14 L C 0.770 177.651 176.870 0.017 0.000 1.123 14 L CA -0.352 54.492 54.840 0.007 0.000 0.890 14 L CB -0.215 41.850 42.059 0.011 0.000 1.103 14 L HN 0.116 nan 8.230 nan 0.000 0.468 15 L N -0.618 120.618 121.223 0.021 0.000 2.416 15 L HA 0.561 4.901 4.340 0.000 0.000 0.272 15 L C 0.175 177.054 176.870 0.015 0.000 1.161 15 L CA 0.064 54.921 54.840 0.030 0.000 0.845 15 L CB 0.155 42.242 42.059 0.046 0.000 1.119 15 L HN 0.053 nan 8.230 nan 0.000 0.464 16 G N 1.332 110.140 108.800 0.014 0.000 3.171 16 G HA2 0.424 4.384 3.960 0.000 0.000 0.305 16 G HA3 0.424 4.384 3.960 0.000 0.000 0.305 16 G C 0.412 175.325 174.900 0.021 0.000 1.584 16 G CA 0.052 45.166 45.100 0.024 0.000 1.070 16 G HN 0.838 nan 8.290 nan 0.000 0.535 17 T N -1.743 112.831 114.554 0.033 0.000 3.085 17 T HA 0.355 4.705 4.350 0.000 0.000 0.264 17 T C 0.982 175.713 174.700 0.051 0.000 1.019 17 T CA -0.331 61.788 62.100 0.032 0.000 0.910 17 T CB 0.723 69.604 68.868 0.022 0.000 1.059 17 T HN 0.310 nan 8.240 nan 0.000 0.542 24 G N 0.121 108.737 108.800 -0.307 0.000 2.601 24 G HA2 0.369 4.329 3.960 0.000 0.000 0.317 24 G HA3 0.369 4.329 3.960 0.000 0.000 0.317 24 G C 0.556 175.364 174.900 -0.153 0.000 1.246 24 G CA -0.071 44.851 45.100 -0.296 0.000 1.012 24 G HN 0.325 nan 8.290 nan 0.000 0.494 25 T N -1.721 112.763 114.554 -0.117 0.000 3.284 25 T HA 0.084 4.434 4.350 0.000 0.000 0.252 25 T C 0.693 175.372 174.700 -0.034 0.000 1.144 25 T CA 0.439 62.499 62.100 -0.067 0.000 1.021 25 T CB -0.689 68.142 68.868 -0.061 0.000 0.984 25 T HN 0.255 nan 8.240 nan 0.000 0.545 26 T N 3.103 117.643 114.554 -0.024 0.000 2.794 26 T HA 0.441 4.791 4.350 0.000 0.000 0.296 26 T C 0.407 175.106 174.700 -0.002 0.000 0.949 26 T CA -0.377 61.718 62.100 -0.007 0.000 1.101 26 T CB 1.070 69.945 68.868 0.012 0.000 0.905 26 T HN 0.603 nan 8.240 nan 0.000 0.516 27 S N 3.050 118.743 115.700 -0.011 0.000 2.722 27 S HA 0.398 4.868 4.470 0.000 0.000 0.292 27 S C 1.191 175.773 174.600 -0.030 0.000 1.135 27 S CA -0.941 57.249 58.200 -0.015 0.000 1.003 27 S CB 0.832 64.021 63.200 -0.018 0.000 1.067 27 S HN 0.501 nan 8.310 nan 0.000 0.546 28 L N 1.806 123.007 121.223 -0.036 0.000 2.201 28 L HA 0.062 4.402 4.340 0.000 0.000 0.212 28 L C 2.394 179.216 176.870 -0.081 0.000 1.105 28 L CA 2.449 57.251 54.840 -0.064 0.000 0.775 28 L CB -0.963 41.061 42.059 -0.057 0.000 0.913 28 L HN 0.946 nan 8.230 nan 0.000 0.440 29 S N -1.891 113.775 115.700 -0.057 0.000 2.470 29 S HA -0.093 4.377 4.470 0.000 0.000 0.225 29 S C 1.580 176.148 174.600 -0.053 0.000 1.006 29 S CA 0.559 58.727 58.200 -0.055 0.000 0.934 29 S CB -0.542 62.633 63.200 -0.041 0.000 0.778 29 S HN 0.496 nan 8.310 nan 0.000 0.517 30 D N 2.313 122.685 120.400 -0.047 0.000 2.087 30 D HA -0.060 4.580 4.640 0.000 0.000 0.192 30 D C 1.973 178.236 176.300 -0.060 0.000 0.993 30 D CA 1.544 55.521 54.000 -0.039 0.000 0.828 30 D CB -0.523 40.262 40.800 -0.025 0.000 0.968 30 D HN 0.439 nan 8.370 nan 0.000 0.448 31 I N 1.181 121.693 120.570 -0.097 0.000 2.151 31 I HA -0.300 3.870 4.170 0.000 0.000 0.243 31 I C 2.386 178.395 176.117 -0.180 0.000 1.080 31 I CA 1.374 62.568 61.300 -0.176 0.000 1.339 31 I CB -0.313 37.486 38.000 -0.335 0.000 1.039 31 I HN 0.043 nan 8.210 nan 0.000 0.409 32 E N 0.139 120.244 120.200 -0.157 0.000 2.038 32 E HA -0.276 4.074 4.350 0.000 0.000 0.195 32 E C 2.246 178.808 176.600 -0.063 0.000 1.000 32 E CA 1.087 57.421 56.400 -0.109 0.000 0.803 32 E CB -0.116 29.534 29.700 -0.084 0.000 0.750 32 E HN 0.358 nan 8.360 nan 0.000 0.448 33 Q N 0.065 119.836 119.800 -0.049 0.000 2.103 33 Q HA -0.268 4.072 4.340 0.000 0.000 0.213 33 Q C 2.144 178.131 176.000 -0.021 0.000 1.008 33 Q CA 2.082 57.868 55.803 -0.029 0.000 0.879 33 Q CB -0.648 28.076 28.738 -0.023 0.000 0.946 33 Q HN 0.337 nan 8.270 nan 0.000 0.413 34 A N 0.111 122.915 122.820 -0.025 0.000 1.898 34 A HA -0.017 4.303 4.320 0.000 0.000 0.216 34 A C 2.271 179.850 177.584 -0.008 0.000 1.181 34 A CA 1.993 54.025 52.037 -0.009 0.000 0.620 34 A CB -0.698 18.301 19.000 -0.002 0.000 0.819 34 A HN 0.401 nan 8.150 nan 0.000 0.442 35 A N 0.074 122.879 122.820 -0.025 0.000 1.898 35 A HA -0.069 4.252 4.320 0.000 0.000 0.216 35 A C 2.098 179.680 177.584 -0.004 0.000 1.181 35 A CA 1.457 53.486 52.037 -0.014 0.000 0.620 35 A CB -0.643 18.339 19.000 -0.030 0.000 0.819 35 A HN 0.481 nan 8.150 nan 0.000 0.442 36 I N -0.469 120.097 120.570 -0.008 0.000 2.194 36 I HA -0.311 3.859 4.170 0.000 0.000 0.246 36 I C 2.499 178.618 176.117 0.002 0.000 1.093 36 I CA 1.974 63.273 61.300 -0.000 0.000 1.355 36 I CB -0.367 37.632 38.000 -0.002 0.000 1.046 36 I HN 0.419 nan 8.210 nan 0.000 0.413 37 E N 0.016 120.217 120.200 0.001 0.000 2.112 37 E HA -0.229 4.121 4.350 0.000 0.000 0.190 37 E C 2.094 178.698 176.600 0.007 0.000 0.979 37 E CA 0.551 56.953 56.400 0.004 0.000 0.814 37 E CB -0.098 29.605 29.700 0.005 0.000 0.762 37 E HN 0.405 nan 8.360 nan 0.000 0.460 38 Q N 0.636 120.441 119.800 0.008 0.000 2.096 38 Q HA -0.291 4.049 4.340 0.000 0.000 0.208 38 Q C 2.001 178.004 176.000 0.005 0.000 0.993 38 Q CA 2.026 57.834 55.803 0.009 0.000 0.862 38 Q CB -0.139 28.604 28.738 0.009 0.000 0.915 38 Q HN 0.294 nan 8.270 nan 0.000 0.416 39 A N 0.458 123.280 122.820 0.004 0.000 1.855 39 A HA -0.101 4.219 4.320 0.000 0.000 0.213 39 A C 1.969 179.556 177.584 0.005 0.000 1.195 39 A CA 1.092 53.131 52.037 0.003 0.000 0.610 39 A CB -0.325 18.679 19.000 0.007 0.000 0.837 39 A HN 0.176 nan 8.150 nan 0.000 0.444 40 K N -0.347 120.056 120.400 0.006 0.000 2.089 40 K HA -0.188 4.132 4.320 0.000 0.000 0.210 40 K C 1.771 178.374 176.600 0.005 0.000 1.048 40 K CA 1.552 57.843 56.287 0.006 0.000 0.926 40 K CB -0.828 31.675 32.500 0.006 0.000 0.714 40 K HN 0.471 nan 8.250 nan 0.000 0.448 41 L N 1.290 122.517 121.223 0.006 0.000 2.376 41 L HA -0.053 4.287 4.340 0.000 0.000 0.219 41 L C 1.672 178.545 176.870 0.005 0.000 1.133 41 L CA 1.387 56.230 54.840 0.006 0.000 0.816 41 L CB -0.157 41.907 42.059 0.008 0.000 0.933 41 L HN -0.125 nan 8.230 nan 0.000 0.449 42 K N 0.846 121.247 120.400 0.003 0.000 2.218 42 K HA -0.153 4.167 4.320 0.000 0.000 0.205 42 K C 0.702 177.303 176.600 0.001 0.000 1.046 42 K CA 0.890 57.177 56.287 0.000 0.000 0.933 42 K CB -0.401 32.097 32.500 -0.003 0.000 0.728 42 K HN 0.428 nan 8.250 nan 0.000 0.454 43 N N 0.832 119.534 118.700 0.002 0.000 2.735 43 N HA -0.202 4.538 4.740 0.000 0.000 0.248 43 N C -0.926 174.585 175.510 0.002 0.000 1.083 43 N CA 1.260 54.312 53.050 0.003 0.000 0.703 43 N CB -1.848 36.641 38.487 0.002 0.000 1.005 43 N HN 0.550 nan 8.380 nan 0.000 0.550 44 N N -1.273 117.429 118.700 0.002 0.000 2.390 44 N HA 0.129 4.869 4.740 0.000 0.000 0.259 44 N C -0.912 174.601 175.510 0.005 0.000 1.395 44 N CA -0.224 52.827 53.050 0.002 0.000 0.852 44 N CB 0.183 38.670 38.487 0.000 0.000 1.371 44 N HN -0.059 nan 8.380 nan 0.000 0.491 45 D N -0.585 119.818 120.400 0.006 0.000 2.699 45 D HA -0.156 4.484 4.640 0.000 0.000 0.239 45 D C -0.699 175.607 176.300 0.011 0.000 1.136 45 D CA 0.847 54.852 54.000 0.008 0.000 0.668 45 D CB -1.755 39.050 40.800 0.008 0.000 1.060 45 D HN 0.376 nan 8.370 nan 0.000 0.429 46 S N -0.101 115.604 115.700 0.009 0.000 2.655 46 S HA 0.501 4.971 4.470 0.000 0.000 0.265 46 S C 0.333 174.941 174.600 0.015 0.000 1.240 46 S CA -0.500 57.708 58.200 0.012 0.000 0.986 46 S CB 2.185 65.388 63.200 0.006 0.000 0.985 46 S HN 0.358 nan 8.310 nan 0.000 0.562 47 E N 0.268 120.479 120.200 0.019 0.000 2.388 47 E HA 0.372 4.722 4.350 0.000 0.000 0.289 47 E C -2.143 174.474 176.600 0.028 0.000 0.944 47 E CA -0.340 56.073 56.400 0.022 0.000 0.792 47 E CB 1.343 31.057 29.700 0.024 0.000 1.239 47 E HN 0.319 nan 8.360 nan 0.000 0.412 48 V N 5.885 125.815 119.914 0.026 0.000 2.334 48 V HA 0.357 4.477 4.120 0.000 0.000 0.281 48 V C 0.089 176.205 176.094 0.036 0.000 1.016 48 V CA -0.524 61.796 62.300 0.034 0.000 0.832 48 V CB 0.981 32.821 31.823 0.027 0.000 0.999 48 V HN 0.575 nan 8.190 nan 0.000 0.439 49 L N 6.048 127.300 121.223 0.047 0.000 2.399 49 L HA 0.720 5.061 4.340 0.000 0.000 0.266 49 L C 0.002 176.914 176.870 0.070 0.000 1.114 49 L CA -0.686 54.186 54.840 0.054 0.000 0.804 49 L CB 1.312 43.404 42.059 0.054 0.000 1.146 49 L HN 0.526 nan 8.230 nan 0.000 0.451 50 V N -0.515 119.447 119.914 0.080 0.000 2.864 50 V HA 0.726 4.846 4.120 0.000 0.000 0.314 50 V C -1.085 175.122 176.094 0.190 0.000 1.073 50 V CA -0.764 61.593 62.300 0.096 0.000 0.956 50 V CB 1.975 33.818 31.823 0.033 0.000 1.023 50 V HN 0.656 nan 8.190 nan 0.000 0.435 51 F N 1.915 121.866 119.950 0.003 0.000 2.650 51 F HA 0.689 5.216 4.527 -0.000 0.000 0.310 51 F C -1.093 174.718 175.800 0.018 0.000 1.112 51 F CA -0.117 57.890 58.000 0.011 0.000 0.986 51 F CB 1.924 40.936 39.000 0.019 0.000 1.285 51 F HN 0.875 nan 8.300 nan 0.000 0.440 52 Q N 3.922 123.344 119.800 -0.629 0.000 2.345 52 Q HA 0.647 4.987 4.340 0.000 0.000 0.275 52 Q C -1.993 173.641 176.000 -0.610 0.000 1.063 52 Q CA -0.401 55.160 55.803 -0.402 0.000 0.819 52 Q CB 2.523 31.146 28.738 -0.190 0.000 1.356 52 Q HN 0.844 nan 8.270 nan 0.000 0.418 53 S N 1.911 117.473 115.700 -0.230 0.000 2.565 53 S HA 0.467 4.937 4.470 0.000 0.000 0.269 53 S C -0.614 174.025 174.600 0.065 0.000 1.153 53 S CA -0.435 57.728 58.200 -0.061 0.000 0.835 53 S CB 1.058 64.348 63.200 0.151 0.000 1.122 53 S HN 0.703 nan 8.310 nan 0.000 0.462 54 N N 0.893 119.641 118.700 0.079 0.000 2.325 54 N HA 0.135 4.875 4.740 0.000 0.000 0.182 54 N C -0.265 175.348 175.510 0.171 0.000 1.088 54 N CA 0.439 53.527 53.050 0.063 0.000 0.879 54 N CB 0.407 38.906 38.487 0.019 0.000 0.983 54 N HN 0.502 nan 8.380 nan 0.000 0.471 55 T N 1.030 115.646 114.554 0.103 0.000 2.728 55 T HA 0.085 4.435 4.350 0.000 0.000 0.296 55 T C 1.282 175.947 174.700 -0.059 0.000 0.940 55 T CA -0.317 61.714 62.100 -0.114 0.000 1.013 55 T CB 2.254 70.695 68.868 -0.711 0.000 0.912 55 T HN 0.140 nan 8.240 nan 0.000 0.484 56 E N 3.483 123.563 120.200 -0.199 0.000 2.065 56 E HA -0.213 4.137 4.350 0.000 0.000 0.201 56 E C 2.337 178.796 176.600 -0.235 0.000 1.016 56 E CA 1.737 57.873 56.400 -0.439 0.000 0.818 56 E CB -0.400 28.834 29.700 -0.777 0.000 0.749 56 E HN 0.859 nan 8.360 nan 0.000 0.453 57 G N 0.323 108.959 108.800 -0.273 0.000 2.513 57 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 57 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 57 G C 1.250 176.174 174.900 0.041 0.000 1.160 57 G CA 1.196 46.200 45.100 -0.160 0.000 0.767 57 G HN 0.253 nan 8.290 nan 0.000 0.571 58 F N 0.879 120.828 119.950 -0.003 0.000 2.186 58 F HA 0.149 4.676 4.527 0.000 0.000 0.299 58 F C 2.679 178.500 175.800 0.035 0.000 1.090 58 F CA -0.328 57.704 58.000 0.053 0.000 1.307 58 F CB -0.853 38.249 39.000 0.171 0.000 1.019 58 F HN 0.114 nan 8.300 nan 0.000 0.489 59 I N -0.395 120.327 120.570 0.254 0.000 2.361 59 I HA -0.279 3.891 4.170 0.000 0.000 0.251 59 I C 2.286 178.346 176.117 -0.096 0.000 1.133 59 I CA 1.213 62.590 61.300 0.127 0.000 1.413 59 I CB -0.456 37.663 38.000 0.199 0.000 1.073 59 I HN 0.056 nan 8.210 nan 0.000 0.424 60 I N 0.568 121.056 120.570 -0.137 0.000 2.233 60 I HA -0.257 3.913 4.170 0.000 0.000 0.243 60 I C 2.103 177.908 176.117 -0.521 0.000 1.093 60 I CA 1.204 62.324 61.300 -0.300 0.000 1.380 60 I CB -0.487 37.346 38.000 -0.278 0.000 1.067 60 I HN 0.173 nan 8.210 nan 0.000 0.413 61 D N 0.698 120.893 120.400 -0.342 0.000 2.170 61 D HA -0.272 4.368 4.640 0.000 0.000 0.193 61 D C 2.193 178.333 176.300 -0.265 0.000 1.004 61 D CA 1.488 55.322 54.000 -0.277 0.000 0.860 61 D CB -0.299 40.455 40.800 -0.076 0.000 0.931 61 D HN 0.178 nan 8.370 nan 0.000 0.448 62 R N 0.494 120.800 120.500 -0.323 0.000 2.093 62 R HA 0.079 4.419 4.340 0.000 0.000 0.224 62 R C 2.335 178.467 176.300 -0.279 0.000 1.101 62 R CA 0.612 56.447 56.100 -0.441 0.000 0.979 62 R CB -0.537 29.144 30.300 -1.032 0.000 0.877 62 R HN 0.171 nan 8.270 nan 0.000 0.441 63 I N -0.143 120.289 120.570 -0.230 0.000 2.286 63 I HA -0.295 3.875 4.170 0.000 0.000 0.248 63 I C 1.811 177.949 176.117 0.036 0.000 1.115 63 I CA 1.592 62.832 61.300 -0.100 0.000 1.392 63 I CB -0.352 37.598 38.000 -0.083 0.000 1.065 63 I HN 0.387 nan 8.210 nan 0.000 0.418 64 H N -0.305 118.711 119.070 -0.090 0.000 2.326 64 H HA -0.202 4.354 4.556 -0.000 0.000 0.301 64 H C 2.171 177.462 175.328 -0.061 0.000 1.081 64 H CA 1.113 57.122 56.048 -0.064 0.000 1.334 64 H CB 0.047 29.780 29.762 -0.050 0.000 1.385 64 H HN 0.203 nan 8.280 nan 0.000 0.504 65 E N 1.473 121.696 120.200 0.038 0.000 2.118 65 E HA -0.155 4.195 4.350 0.000 0.000 0.195 65 E C 2.274 178.870 176.600 -0.007 0.000 0.992 65 E CA 1.105 57.503 56.400 -0.003 0.000 0.804 65 E CB -0.192 29.479 29.700 -0.048 0.000 0.741 65 E HN 0.440 nan 8.360 nan 0.000 0.458 66 A N 0.889 123.696 122.820 -0.021 0.000 1.902 66 A HA -0.208 4.112 4.320 0.000 0.000 0.217 66 A C 2.171 179.761 177.584 0.010 0.000 1.181 66 A CA 1.678 53.708 52.037 -0.013 0.000 0.623 66 A CB -0.526 18.460 19.000 -0.023 0.000 0.818 66 A HN 0.169 nan 8.150 nan 0.000 0.443 67 K N -0.357 120.053 120.400 0.016 0.000 2.032 67 K HA -0.162 4.158 4.320 0.000 0.000 0.209 67 K C 2.302 178.908 176.600 0.010 0.000 1.048 67 K CA 1.553 57.848 56.287 0.014 0.000 0.927 67 K CB -0.235 32.267 32.500 0.003 0.000 0.712 67 K HN 0.449 nan 8.250 nan 0.000 0.441 68 R N 0.393 120.898 120.500 0.008 0.000 2.105 68 R HA -0.169 4.171 4.340 0.000 0.000 0.239 68 R C 2.266 178.571 176.300 0.008 0.000 1.135 68 R CA 1.549 57.652 56.100 0.005 0.000 0.967 68 R CB -0.187 30.116 30.300 0.005 0.000 0.861 68 R HN 0.321 nan 8.270 nan 0.000 0.442 69 Q N -0.658 119.148 119.800 0.009 0.000 2.541 69 Q HA -0.021 4.319 4.340 0.000 0.000 0.215 69 Q C 0.807 176.819 176.000 0.020 0.000 0.977 69 Q CA 0.670 56.480 55.803 0.012 0.000 0.934 69 Q CB 0.339 29.083 28.738 0.010 0.000 0.988 69 Q HN 0.600 nan 8.270 nan 0.000 0.521 70 G N -0.059 108.754 108.800 0.022 0.000 2.155 70 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 70 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 70 G C 0.162 175.088 174.900 0.044 0.000 0.983 70 G CA 0.214 45.333 45.100 0.030 0.000 0.676 70 G HN 0.253 nan 8.290 nan 0.000 0.528 71 V N 0.341 120.282 119.914 0.044 0.000 2.617 71 V HA 0.359 4.479 4.120 0.000 0.000 0.304 71 V C 1.794 177.939 176.094 0.084 0.000 1.040 71 V CA 1.611 63.949 62.300 0.063 0.000 1.149 71 V CB 1.249 33.105 31.823 0.055 0.000 0.914 71 V HN 0.646 nan 8.190 nan 0.000 0.487 72 G N 3.762 112.635 108.800 0.122 0.000 3.020 72 G HA2 0.249 4.209 3.960 0.000 0.000 0.217 72 G HA3 0.249 4.209 3.960 0.000 0.000 0.217 72 G C -0.255 174.795 174.900 0.249 0.000 1.144 72 G CA 0.166 45.364 45.100 0.163 0.000 0.760 72 G HN 0.487 nan 8.290 nan 0.000 0.548 73 F N -0.645 119.340 119.950 0.059 0.000 2.703 73 F HA 0.558 5.085 4.527 -0.000 0.000 0.308 73 F C -1.556 174.275 175.800 0.052 0.000 1.126 73 F CA -0.975 57.047 58.000 0.036 0.000 0.959 73 F CB 1.831 40.833 39.000 0.004 0.000 1.297 73 F HN -0.157 nan 8.300 nan 0.000 0.441 74 V N 4.512 124.595 119.914 0.283 0.000 2.540 74 V HA 0.596 4.716 4.120 0.000 0.000 0.302 74 V C -1.115 175.193 176.094 0.358 0.000 1.035 74 V CA -0.826 61.624 62.300 0.249 0.000 0.873 74 V CB 1.949 33.837 31.823 0.107 0.000 0.992 74 V HN 0.543 nan 8.190 nan 0.000 0.428 75 V N 6.615 126.697 119.914 0.279 0.000 2.347 75 V HA 0.544 4.664 4.120 0.000 0.000 0.280 75 V C -0.311 175.902 176.094 0.198 0.000 1.021 75 V CA -0.390 62.060 62.300 0.251 0.000 0.847 75 V CB 1.480 33.431 31.823 0.213 0.000 0.990 75 V HN 0.722 nan 8.190 nan 0.000 0.444 76 I N 4.817 125.482 120.570 0.158 0.000 2.498 76 I HA 0.572 4.742 4.170 0.000 0.000 0.290 76 I C -0.843 175.296 176.117 0.038 0.000 1.032 76 I CA -0.405 60.956 61.300 0.102 0.000 1.073 76 I CB 1.908 39.919 38.000 0.018 0.000 1.251 76 I HN 0.608 nan 8.210 nan 0.000 0.426 77 N N 6.063 124.807 118.700 0.073 0.000 2.518 77 N HA 0.449 5.189 4.740 0.000 0.000 0.254 77 N C -0.162 175.351 175.510 0.005 0.000 0.979 77 N CA -0.314 52.719 53.050 -0.028 0.000 0.930 77 N CB 1.948 40.466 38.487 0.053 0.000 1.152 77 N HN 0.722 nan 8.380 nan 0.000 0.505 78 A N 2.502 125.294 122.820 -0.046 0.000 2.307 78 A HA 0.469 4.789 4.320 0.000 0.000 0.218 78 A C 1.299 178.879 177.584 -0.007 0.000 1.228 78 A CA 0.437 52.487 52.037 0.021 0.000 0.857 78 A CB -0.886 18.147 19.000 0.054 0.000 0.897 78 A HN 0.991 nan 8.150 nan 0.000 0.495 79 G N -0.298 108.500 108.800 -0.003 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 1.411 176.325 174.900 0.024 0.000 1.273 79 G CA 1.065 46.175 45.100 0.016 0.000 0.974 79 G HN 1.470 nan 8.290 nan 0.000 0.552 80 A N -1.825 120.990 122.820 -0.009 0.000 1.986 80 A HA -0.033 4.287 4.320 0.000 0.000 0.220 80 A C 2.176 179.847 177.584 0.145 0.000 1.171 80 A CA 2.764 54.870 52.037 0.115 0.000 0.640 80 A CB -0.626 18.400 19.000 0.042 0.000 0.811 80 A HN 0.962 nan 8.150 nan 0.000 0.451 81 Y N 1.212 121.549 120.300 0.062 0.000 2.384 81 Y HA -0.166 4.384 4.550 -0.000 0.000 0.289 81 Y C 2.764 178.666 175.900 0.003 0.000 1.152 81 Y CA 1.004 59.123 58.100 0.033 0.000 1.258 81 Y CB -1.841 36.625 38.460 0.009 0.000 0.979 81 Y HN 0.361 nan 8.280 nan 0.000 0.549 82 T N -1.137 113.432 114.554 0.025 0.000 2.721 82 T HA -0.258 4.092 4.350 0.000 0.000 0.268 82 T C 1.150 175.788 174.700 -0.102 0.000 1.038 82 T CA 2.240 64.260 62.100 -0.134 0.000 1.145 82 T CB -0.461 68.149 68.868 -0.430 0.000 0.858 82 T HN 0.603 nan 8.240 nan 0.000 0.459 83 H N 0.064 119.298 119.070 0.274 0.000 2.575 83 H HA 0.217 4.773 4.556 0.000 0.000 0.267 83 H C 2.162 177.693 175.328 0.340 0.000 0.966 83 H CA 1.113 57.308 56.048 0.245 0.000 1.165 83 H CB 0.407 30.325 29.762 0.261 0.000 1.433 83 H HN 0.486 nan 8.280 nan 0.000 0.544 84 T N -4.238 110.573 114.554 0.429 0.000 3.046 84 T HA 0.100 4.450 4.350 0.000 0.000 0.270 84 T C 0.701 175.484 174.700 0.139 0.000 0.920 84 T CA -0.194 62.111 62.100 0.341 0.000 0.874 84 T CB 0.209 69.227 68.868 0.250 0.000 1.214 84 T HN 0.061 nan 8.240 nan 0.000 0.536 85 S N 1.554 117.309 115.700 0.091 0.000 2.488 85 S HA 0.474 4.944 4.470 0.000 0.000 0.310 85 S C 1.109 175.562 174.600 -0.245 0.000 1.093 85 S CA -0.582 57.537 58.200 -0.136 0.000 1.129 85 S CB 0.513 63.610 63.200 -0.172 0.000 0.989 85 S HN 0.207 nan 8.310 nan 0.000 0.479 86 V N 5.217 124.851 119.914 -0.466 0.000 2.626 86 V HA -0.019 4.101 4.120 0.000 0.000 0.252 86 V C 2.609 178.572 176.094 -0.219 0.000 1.067 86 V CA 2.169 64.205 62.300 -0.441 0.000 1.081 86 V CB -1.117 30.405 31.823 -0.503 0.000 0.686 86 V HN 0.861 nan 8.190 nan 0.000 0.468 87 G N 0.154 108.832 108.800 -0.203 0.000 2.418 87 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 87 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 87 G C 1.570 176.392 174.900 -0.130 0.000 1.158 87 G CA 0.938 45.948 45.100 -0.150 0.000 0.771 87 G HN 0.488 nan 8.290 nan 0.000 0.545 88 I N 0.190 120.670 120.570 -0.149 0.000 2.179 88 I HA -0.154 4.016 4.170 0.000 0.000 0.242 88 I C 2.817 178.849 176.117 -0.142 0.000 1.088 88 I CA 1.181 62.398 61.300 -0.137 0.000 1.357 88 I CB -0.268 37.660 38.000 -0.119 0.000 1.051 88 I HN 0.127 nan 8.210 nan 0.000 0.409 89 R N 1.144 121.576 120.500 -0.113 0.000 2.112 89 R HA -0.270 4.070 4.340 0.000 0.000 0.242 89 R C 1.736 178.006 176.300 -0.050 0.000 1.137 89 R CA 2.580 58.636 56.100 -0.074 0.000 0.944 89 R CB -0.402 29.904 30.300 0.009 0.000 0.857 89 R HN 0.277 nan 8.270 nan 0.000 0.435 90 D N -0.249 120.123 120.400 -0.045 0.000 2.224 90 D HA -0.029 4.611 4.640 0.000 0.000 0.205 90 D C 1.619 177.921 176.300 0.004 0.000 0.965 90 D CA 1.193 55.183 54.000 -0.018 0.000 0.852 90 D CB -0.042 40.741 40.800 -0.029 0.000 0.947 90 D HN 0.443 nan 8.370 nan 0.000 0.494 91 A N 0.185 123.007 122.820 0.004 0.000 1.897 91 A HA -0.078 4.242 4.320 0.000 0.000 0.215 91 A C 2.248 179.843 177.584 0.019 0.000 1.181 91 A CA 0.756 52.837 52.037 0.074 0.000 0.620 91 A CB -0.659 18.377 19.000 0.059 0.000 0.821 91 A HN 0.198 nan 8.150 nan 0.000 0.443 92 L N -0.461 120.723 121.223 -0.066 0.000 2.046 92 L HA -0.180 4.160 4.340 0.000 0.000 0.208 92 L C 2.552 179.443 176.870 0.036 0.000 1.077 92 L CA 1.141 55.939 54.840 -0.070 0.000 0.747 92 L CB -0.534 41.343 42.059 -0.303 0.000 0.896 92 L HN 0.352 nan 8.230 nan 0.000 0.432 93 L N -0.731 120.520 121.223 0.046 0.000 2.056 93 L HA -0.114 4.226 4.340 0.000 0.000 0.207 93 L C 2.651 179.538 176.870 0.028 0.000 1.078 93 L CA 1.379 56.256 54.840 0.061 0.000 0.749 93 L CB -1.161 40.934 42.059 0.059 0.000 0.901 93 L HN 0.359 nan 8.230 nan 0.000 0.433 94 G N -0.348 108.457 108.800 0.008 0.000 2.408 94 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 94 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 94 G C 1.588 176.463 174.900 -0.041 0.000 1.150 94 G CA 1.194 46.281 45.100 -0.023 0.000 0.776 94 G HN 0.454 nan 8.290 nan 0.000 0.542 95 T N -2.003 112.535 114.554 -0.027 0.000 3.113 95 T HA 0.419 4.769 4.350 0.000 0.000 0.256 95 T C 1.647 176.346 174.700 -0.001 0.000 1.131 95 T CA 1.031 63.115 62.100 -0.026 0.000 1.074 95 T CB -0.106 68.761 68.868 -0.001 0.000 0.944 95 T HN 1.370 nan 8.240 nan 0.000 0.516 96 A N 0.556 123.384 122.820 0.013 0.000 2.783 96 A HA -0.139 4.181 4.320 0.000 0.000 0.292 96 A C 0.249 177.850 177.584 0.028 0.000 1.495 96 A CA 0.624 52.677 52.037 0.026 0.000 0.787 96 A CB -2.726 16.287 19.000 0.021 0.000 1.017 96 A HN 0.728 nan 8.150 nan 0.000 0.516 97 I N 0.647 121.233 120.570 0.028 0.000 2.365 97 I HA 0.387 4.557 4.170 0.000 0.000 0.291 97 I C -1.820 174.267 176.117 -0.049 0.000 1.004 97 I CA -2.275 59.025 61.300 0.000 0.000 1.311 97 I CB 1.185 39.189 38.000 0.007 0.000 1.401 97 I HN 0.119 nan 8.210 nan 0.000 0.491 98 P HA 0.327 nan 4.420 nan 0.000 0.277 98 P C -1.137 175.617 177.300 -0.911 0.000 1.240 98 P CA -0.195 62.566 63.100 -0.566 0.000 0.798 98 P CB 0.525 31.750 31.700 -0.792 0.000 0.979 99 F N -0.505 118.972 119.950 -0.787 0.000 2.662 99 F HA 0.758 5.285 4.527 0.000 0.000 0.312 99 F C -1.546 174.149 175.800 -0.176 0.000 1.113 99 F CA -1.374 56.343 58.000 -0.472 0.000 0.951 99 F CB 1.076 39.953 39.000 -0.204 0.000 1.344 99 F HN 0.038 nan 8.300 nan 0.000 0.462 100 I N 1.430 122.156 120.570 0.260 0.000 2.509 100 I HA 0.337 4.507 4.170 0.000 0.000 0.293 100 I C -0.855 175.381 176.117 0.198 0.000 1.020 100 I CA -0.728 60.656 61.300 0.140 0.000 1.088 100 I CB 2.105 40.181 38.000 0.125 0.000 1.267 100 I HN 0.763 nan 8.210 nan 0.000 0.430 101 E N 5.392 125.662 120.200 0.116 0.000 2.197 101 E HA 0.524 4.874 4.350 0.000 0.000 0.281 101 E C -1.639 174.887 176.600 -0.123 0.000 0.995 101 E CA -0.521 55.895 56.400 0.027 0.000 0.808 101 E CB 1.732 31.474 29.700 0.069 0.000 1.093 101 E HN 0.342 nan 8.360 nan 0.000 0.394 102 V N 5.760 125.511 119.914 -0.271 0.000 2.483 102 V HA 0.272 4.392 4.120 0.000 0.000 0.297 102 V C -0.718 175.087 176.094 -0.481 0.000 1.027 102 V CA -0.766 61.323 62.300 -0.351 0.000 0.855 102 V CB 1.589 33.100 31.823 -0.521 0.000 0.995 102 V HN 0.701 nan 8.190 nan 0.000 0.424 103 H N 4.909 123.897 119.070 -0.135 0.000 2.469 103 H HA 0.477 5.033 4.556 0.000 0.000 0.342 103 H C 0.809 176.073 175.328 -0.107 0.000 1.115 103 H CA -0.507 55.483 56.048 -0.096 0.000 1.204 103 H CB 2.659 32.393 29.762 -0.047 0.000 1.492 103 H HN 0.500 nan 8.280 nan 0.000 0.499 104 I N 1.133 121.726 120.570 0.039 0.000 2.315 104 I HA -0.154 4.016 4.170 0.000 0.000 0.248 104 I C 1.278 177.438 176.117 0.071 0.000 1.117 104 I CA 1.133 62.458 61.300 0.043 0.000 1.404 104 I CB 0.112 38.178 38.000 0.110 0.000 1.071 104 I HN 0.508 nan 8.210 nan 0.000 0.419 105 T N -2.164 112.438 114.554 0.079 0.000 2.940 105 T HA 0.204 4.554 4.350 0.000 0.000 0.288 105 T C -0.147 174.565 174.700 0.020 0.000 1.033 105 T CA -0.792 61.339 62.100 0.052 0.000 1.033 105 T CB 1.604 70.498 68.868 0.043 0.000 1.079 105 T HN 0.148 nan 8.240 nan 0.000 0.496 106 N N 1.533 120.235 118.700 0.004 0.000 2.402 106 N HA 0.091 4.831 4.740 0.000 0.000 0.259 106 N C 1.193 176.635 175.510 -0.113 0.000 1.167 106 N CA -0.430 52.607 53.050 -0.021 0.000 0.949 106 N CB 0.633 39.129 38.487 0.015 0.000 1.212 106 N HN 0.491 nan 8.380 nan 0.000 0.493 107 V N 4.590 124.350 119.914 -0.258 0.000 2.568 107 V HA -0.223 3.897 4.120 0.000 0.000 0.253 107 V C 1.538 177.362 176.094 -0.450 0.000 1.072 107 V CA 1.620 63.676 62.300 -0.406 0.000 1.084 107 V CB -0.761 30.654 31.823 -0.680 0.000 0.676 107 V HN 0.800 nan 8.190 nan 0.000 0.469 108 H N -0.938 117.988 119.070 -0.241 0.000 2.563 108 H HA 0.005 4.561 4.556 0.000 0.000 0.272 108 H C 1.988 177.159 175.328 -0.261 0.000 1.005 108 H CA 0.790 56.560 56.048 -0.463 0.000 1.171 108 H CB 0.140 29.646 29.762 -0.426 0.000 1.351 108 H HN 0.559 nan 8.280 nan 0.000 0.602 109 Q N 0.106 119.863 119.800 -0.073 0.000 2.360 109 Q HA 0.096 4.436 4.340 0.000 0.000 0.202 109 Q C 0.707 176.699 176.000 -0.014 0.000 0.915 109 Q CA 0.078 55.867 55.803 -0.023 0.000 0.943 109 Q CB 0.680 29.402 28.738 -0.027 0.000 1.064 109 Q HN 0.339 nan 8.270 nan 0.000 0.511 110 R N -0.388 120.101 120.500 -0.018 0.000 3.107 110 R HA 0.285 4.625 4.340 0.000 0.000 0.220 110 R C -0.560 175.660 176.300 -0.134 0.000 1.602 110 R CA -0.791 55.252 56.100 -0.095 0.000 1.005 110 R CB 0.552 30.744 30.300 -0.181 0.000 2.057 110 R HN -0.048 nan 8.270 nan 0.000 0.531 111 E N 1.620 121.589 120.200 -0.385 0.000 2.360 111 E HA 0.027 4.377 4.350 0.000 0.000 0.269 111 E C -1.910 174.239 176.600 -0.752 0.000 1.022 111 E CA -1.050 55.043 56.400 -0.513 0.000 0.887 111 E CB 0.463 29.750 29.700 -0.688 0.000 0.990 111 E HN 0.230 nan 8.360 nan 0.000 0.426 112 P HA -0.294 nan 4.420 nan 0.000 0.225 112 P C 0.900 177.816 177.300 -0.640 0.000 1.154 112 P CA 1.629 64.219 63.100 -0.849 0.000 0.933 112 P CB -0.121 31.371 31.700 -0.348 0.000 0.790 113 F N -1.054 118.696 119.950 -0.333 0.000 2.373 113 F HA -0.096 4.431 4.527 0.000 0.000 0.300 113 F C 1.660 177.254 175.800 -0.344 0.000 1.080 113 F CA 0.969 58.815 58.000 -0.257 0.000 1.417 113 F CB -1.199 37.694 39.000 -0.178 0.000 1.070 113 F HN -0.172 nan 8.300 nan 0.000 0.546 114 R N -0.210 119.823 120.500 -0.778 0.000 2.317 114 R HA 0.101 4.441 4.340 0.000 0.000 0.208 114 R C 1.404 177.585 176.300 -0.198 0.000 0.914 114 R CA 0.500 56.115 56.100 -0.808 0.000 1.060 114 R CB -0.584 29.218 30.300 -0.829 0.000 1.015 114 R HN 0.577 nan 8.270 nan 0.000 0.498 115 H N -0.098 118.831 119.070 -0.234 0.000 2.403 115 H HA 0.020 4.576 4.556 -0.000 0.000 0.298 115 H C 0.340 175.686 175.328 0.029 0.000 1.059 115 H CA -0.035 55.967 56.048 -0.077 0.000 1.363 115 H CB 0.298 30.065 29.762 0.009 0.000 1.410 115 H HN -0.050 nan 8.280 nan 0.000 0.528 116 Q N 1.500 121.385 119.800 0.143 0.000 2.337 116 Q HA 0.149 4.489 4.340 0.000 0.000 0.270 116 Q C -0.266 175.830 176.000 0.160 0.000 1.002 116 Q CA 0.047 55.903 55.803 0.088 0.000 0.888 116 Q CB 1.311 30.049 28.738 -0.000 0.000 1.222 116 Q HN 0.197 nan 8.270 nan 0.000 0.400 117 S N 1.693 117.412 115.700 0.031 0.000 2.547 117 S HA 0.426 4.896 4.470 0.000 0.000 0.281 117 S C -0.751 173.798 174.600 -0.085 0.000 1.118 117 S CA -0.659 57.558 58.200 0.030 0.000 0.947 117 S CB 0.464 63.733 63.200 0.115 0.000 1.053 117 S HN 0.542 nan 8.310 nan 0.000 0.482 118 Y N 3.710 124.068 120.300 0.097 0.000 2.502 118 Y HA 0.333 4.883 4.550 0.000 0.000 0.295 118 Y C 1.279 177.232 175.900 0.087 0.000 1.193 118 Y CA 0.275 58.423 58.100 0.079 0.000 1.295 118 Y CB -0.086 38.406 38.460 0.052 0.000 1.059 118 Y HN 0.548 nan 8.280 nan 0.000 0.514 119 L N -2.559 118.796 121.223 0.219 0.000 2.467 119 L HA 0.008 4.348 4.340 0.000 0.000 0.213 119 L C 2.117 179.167 176.870 0.300 0.000 1.053 119 L CA 0.326 55.332 54.840 0.275 0.000 0.847 119 L CB -0.304 41.886 42.059 0.217 0.000 1.075 119 L HN -0.061 nan 8.230 nan 0.000 0.479 120 S N 0.831 116.645 115.700 0.191 0.000 2.387 120 S HA -0.200 4.270 4.470 0.000 0.000 0.230 120 S C 1.462 176.108 174.600 0.076 0.000 1.035 120 S CA 1.803 60.078 58.200 0.125 0.000 1.014 120 S CB -0.439 62.829 63.200 0.113 0.000 0.836 120 S HN 0.601 nan 8.310 nan 0.000 0.466 121 D N 0.222 120.675 120.400 0.089 0.000 2.363 121 D HA -0.042 4.598 4.640 0.000 0.000 0.220 121 D C 1.163 177.488 176.300 0.040 0.000 0.994 121 D CA 0.533 54.565 54.000 0.055 0.000 0.890 121 D CB 0.016 40.852 40.800 0.060 0.000 0.906 121 D HN 0.245 nan 8.370 nan 0.000 0.530 122 K N 0.199 120.643 120.400 0.073 0.000 2.373 122 K HA 0.295 4.615 4.320 0.000 0.000 0.200 122 K C 0.665 177.098 176.600 -0.278 0.000 1.054 122 K CA -0.158 56.149 56.287 0.033 0.000 1.065 122 K CB 1.496 34.123 32.500 0.211 0.000 0.886 122 K HN 0.118 nan 8.250 nan 0.000 0.546 123 A N 0.998 123.558 122.820 -0.433 0.000 2.322 123 A HA 0.269 4.589 4.320 0.000 0.000 0.269 123 A C 1.616 178.874 177.584 -0.544 0.000 1.094 123 A CA -0.381 51.058 52.037 -0.996 0.000 0.807 123 A CB 0.673 19.354 19.000 -0.532 0.000 1.047 123 A HN -0.098 nan 8.150 nan 0.000 0.487 124 V N 1.015 120.595 119.914 -0.557 0.000 2.287 124 V HA 0.024 4.144 4.120 0.000 0.000 0.248 124 V C 1.355 177.310 176.094 -0.231 0.000 1.053 124 V CA 2.400 64.536 62.300 -0.273 0.000 1.027 124 V CB -1.147 30.574 31.823 -0.169 0.000 0.646 124 V HN 1.133 nan 8.190 nan 0.000 0.447 125 A N -1.283 121.380 122.820 -0.262 0.000 2.566 125 A HA 0.733 5.053 4.320 0.000 0.000 0.292 125 A C -1.369 176.142 177.584 -0.122 0.000 1.112 125 A CA -0.415 51.499 52.037 -0.204 0.000 0.707 125 A CB 2.106 20.930 19.000 -0.294 0.000 1.302 125 A HN 0.089 nan 8.150 nan 0.000 0.409 126 V N 1.512 121.385 119.914 -0.068 0.000 2.409 126 V HA 0.427 4.547 4.120 0.000 0.000 0.290 126 V C -0.539 175.552 176.094 -0.005 0.000 1.017 126 V CA -0.128 62.170 62.300 -0.004 0.000 0.841 126 V CB 0.948 32.812 31.823 0.067 0.000 1.003 126 V HN 0.671 nan 8.190 nan 0.000 0.426 127 I N 4.739 125.294 120.570 -0.026 0.000 2.353 127 I HA 0.641 4.811 4.170 0.000 0.000 0.293 127 I C -0.056 176.078 176.117 0.028 0.000 0.992 127 I CA -0.330 60.959 61.300 -0.018 0.000 1.268 127 I CB 1.486 39.442 38.000 -0.073 0.000 1.387 127 I HN 0.848 nan 8.210 nan 0.000 0.478 128 C N 3.456 122.798 119.300 0.069 0.000 2.716 128 C HA 0.760 5.220 4.460 0.000 0.000 0.366 128 C C 0.574 175.612 174.990 0.080 0.000 1.073 128 C CA 0.195 59.282 59.018 0.115 0.000 1.260 128 C CB 0.582 28.449 27.740 0.212 0.000 1.755 128 C HN 1.198 nan 8.230 nan 0.000 0.475 129 G N 3.085 111.925 108.800 0.066 0.000 2.144 129 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 129 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 129 G C -0.079 174.860 174.900 0.064 0.000 0.988 129 G CA 0.314 45.448 45.100 0.057 0.000 0.659 129 G HN 1.540 nan 8.290 nan 0.000 0.522 130 L N 1.465 122.731 121.223 0.072 0.000 2.728 130 L HA 0.577 4.917 4.340 0.000 0.000 0.235 130 L C 1.654 178.611 176.870 0.144 0.000 1.197 130 L CA 1.545 56.453 54.840 0.114 0.000 0.992 130 L CB -0.482 41.658 42.059 0.134 0.000 1.263 130 L HN 1.529 nan 8.230 nan 0.000 0.484 131 G N -1.042 107.820 108.800 0.104 0.000 2.641 131 G HA2 -0.330 3.630 3.960 0.000 0.000 0.254 131 G HA3 -0.330 3.630 3.960 0.000 0.000 0.254 131 G C 0.796 175.783 174.900 0.145 0.000 1.315 131 G CA -0.229 44.941 45.100 0.117 0.000 0.907 131 G HN -0.028 nan 8.290 nan 0.000 0.572 132 V N 0.130 120.158 119.914 0.189 0.000 2.594 132 V HA -0.144 3.976 4.120 0.000 0.000 0.253 132 V C 2.275 178.552 176.094 0.306 0.000 1.069 132 V CA 2.931 65.400 62.300 0.282 0.000 1.082 132 V CB -0.869 31.085 31.823 0.218 0.000 0.680 132 V HN 0.681 nan 8.190 nan 0.000 0.469 133 Y N 1.594 121.959 120.300 0.109 0.000 2.384 133 Y HA -0.140 4.410 4.550 0.000 0.000 0.289 133 Y C 2.147 178.088 175.900 0.067 0.000 1.152 133 Y CA 1.341 59.492 58.100 0.086 0.000 1.258 133 Y CB -0.709 37.782 38.460 0.052 0.000 0.979 133 Y HN 0.237 nan 8.280 nan 0.000 0.549 134 G N -0.537 108.263 108.800 -0.001 0.000 2.469 134 G HA2 -0.354 3.606 3.960 0.000 0.000 0.219 134 G HA3 -0.354 3.606 3.960 0.000 0.000 0.219 134 G C 1.305 176.081 174.900 -0.206 0.000 1.150 134 G CA 1.388 46.393 45.100 -0.158 0.000 0.763 134 G HN 0.539 nan 8.290 nan 0.000 0.561 135 Y N 1.204 121.458 120.300 -0.077 0.000 2.224 135 Y HA -0.094 4.456 4.550 0.000 0.000 0.289 135 Y C 3.322 179.145 175.900 -0.129 0.000 1.146 135 Y CA 1.606 59.664 58.100 -0.070 0.000 1.182 135 Y CB -0.779 37.666 38.460 -0.025 0.000 0.983 135 Y HN 0.133 nan 8.280 nan 0.000 0.524 136 T N -0.115 114.408 114.554 -0.051 0.000 2.708 136 T HA -0.232 4.118 4.350 0.000 0.000 0.266 136 T C 2.271 176.819 174.700 -0.253 0.000 1.037 136 T CA 1.400 63.406 62.100 -0.157 0.000 1.146 136 T CB -0.740 68.010 68.868 -0.197 0.000 0.865 136 T HN 0.440 nan 8.240 nan 0.000 0.435 137 A N 1.733 124.268 122.820 -0.474 0.000 1.883 137 A HA 0.081 4.401 4.320 0.000 0.000 0.217 137 A C 2.707 180.219 177.584 -0.120 0.000 1.186 137 A CA 2.060 53.912 52.037 -0.309 0.000 0.624 137 A CB -1.328 17.470 19.000 -0.337 0.000 0.822 137 A HN 0.516 nan 8.150 nan 0.000 0.444 138 A N -0.026 122.728 122.820 -0.111 0.000 1.903 138 A HA -0.203 4.117 4.320 0.000 0.000 0.219 138 A C 2.131 179.689 177.584 -0.043 0.000 1.191 138 A CA 1.877 53.884 52.037 -0.050 0.000 0.638 138 A CB -0.726 18.258 19.000 -0.027 0.000 0.823 138 A HN 0.549 nan 8.150 nan 0.000 0.451 139 I N -0.928 119.619 120.570 -0.039 0.000 2.315 139 I HA -0.177 3.993 4.170 0.000 0.000 0.248 139 I C 2.460 178.531 176.117 -0.077 0.000 1.117 139 I CA 1.050 62.318 61.300 -0.053 0.000 1.404 139 I CB -0.380 37.612 38.000 -0.012 0.000 1.071 139 I HN 0.223 nan 8.210 nan 0.000 0.419 140 E N 0.470 120.637 120.200 -0.055 0.000 2.097 140 E HA -0.279 4.071 4.350 0.000 0.000 0.196 140 E C 1.997 178.556 176.600 -0.069 0.000 1.000 140 E CA 1.606 57.977 56.400 -0.048 0.000 0.804 140 E CB -0.512 29.175 29.700 -0.022 0.000 0.740 140 E HN 0.555 nan 8.360 nan 0.000 0.454 141 Y N 0.787 120.990 120.300 -0.162 0.000 2.200 141 Y HA -0.160 4.390 4.550 -0.000 0.000 0.290 141 Y C 2.166 177.884 175.900 -0.303 0.000 1.137 141 Y CA 1.629 59.628 58.100 -0.168 0.000 1.163 141 Y CB -0.434 37.943 38.460 -0.139 0.000 0.988 141 Y HN 0.021 nan 8.280 nan 0.000 0.518 142 A N 0.569 123.157 122.820 -0.386 0.000 1.851 142 A HA -0.199 4.121 4.320 0.000 0.000 0.216 142 A C 2.216 179.533 177.584 -0.445 0.000 1.195 142 A CA 1.991 53.488 52.037 -0.899 0.000 0.622 142 A CB -1.315 17.243 19.000 -0.737 0.000 0.831 142 A HN 0.526 nan 8.150 nan 0.000 0.444 143 L N -0.665 120.414 121.223 -0.241 0.000 2.450 143 L HA -0.156 4.184 4.340 0.000 0.000 0.224 143 L C 1.261 178.063 176.870 -0.113 0.000 1.149 143 L CA 1.114 55.881 54.840 -0.122 0.000 0.816 143 L CB -0.530 41.481 42.059 -0.080 0.000 0.932 143 L HN 0.487 nan 8.230 nan 0.000 0.449 144 N N -2.174 116.419 118.700 -0.178 0.000 2.230 144 N HA 0.011 4.752 4.740 0.000 0.000 0.202 144 N C -0.181 175.248 175.510 -0.135 0.000 1.119 144 N CA -0.286 52.666 53.050 -0.163 0.000 0.851 144 N CB 0.425 38.791 38.487 -0.201 0.000 0.990 144 N HN 0.144 nan 8.380 nan 0.000 0.497 145 Y N 2.079 122.231 120.300 -0.248 0.000 2.335 145 Y HA 0.205 4.755 4.550 -0.000 0.000 0.323 145 Y C 0.616 176.503 175.900 -0.021 0.000 1.224 145 Y CA -0.546 57.473 58.100 -0.134 0.000 1.241 145 Y CB 0.601 39.062 38.460 0.001 0.000 1.235 145 Y HN -0.002 nan 8.280 nan 0.000 0.492 146 Q N 0.000 119.580 119.800 -0.367 0.000 2.315 146 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 146 Q CA 0.000 55.663 55.803 -0.232 0.000 1.022 146 Q CB 0.000 28.581 28.738 -0.262 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481