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 1kyy_1_B DATA FIRST_RESID 12 DATA SEQUENCE DLKGPELRIL IVHARWNLQA IEPLVKGAVE TMIEKHDVKL ENIDIESVPG DATA SEQUENCE SWELPQGIRA SIARNTYDAV IGIGVLIKGS TMHFEYISEA VVHGLMRVGL DATA SEQUENCE DSGVPVILGL LTVLNEEQAL YRAGLNGGHN HGNDWGSAAV EMGLKAL 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.350 176.300 0.084 0.000 2.045 12 D CA 0.000 54.032 54.000 0.053 0.000 0.868 12 D CB 0.000 40.817 40.800 0.029 0.000 0.688 13 L N 1.243 122.559 121.223 0.154 0.000 2.292 13 L HA 0.484 4.824 4.340 0.000 0.000 0.284 13 L C 0.358 177.359 176.870 0.218 0.000 1.065 13 L CA -0.396 54.529 54.840 0.141 0.000 0.806 13 L CB 1.197 43.306 42.059 0.083 0.000 1.175 13 L HN -0.268 nan 8.230 nan 0.000 0.431 14 K N 2.261 122.735 120.400 0.122 0.000 2.270 14 K HA 0.572 4.892 4.320 0.000 0.000 0.255 14 K C -0.028 176.618 176.600 0.077 0.000 0.936 14 K CA -0.515 55.840 56.287 0.114 0.000 0.809 14 K CB 2.202 34.743 32.500 0.067 0.000 1.131 14 K HN 0.743 nan 8.250 nan 0.000 0.427 15 G N 3.279 112.127 108.800 0.080 0.000 4.740 15 G HA2 0.184 4.144 3.960 0.000 0.000 0.290 15 G HA3 0.184 4.144 3.960 0.000 0.000 0.290 15 G C -1.607 173.322 174.900 0.048 0.000 1.333 15 G CA -0.871 44.258 45.100 0.049 0.000 0.923 15 G HN 0.243 nan 8.290 nan 0.000 0.559 16 P HA -0.098 nan 4.420 nan 0.000 0.222 16 P C 1.066 178.383 177.300 0.029 0.000 1.147 16 P CA 1.033 64.154 63.100 0.035 0.000 0.790 16 P CB 0.534 32.251 31.700 0.028 0.000 0.780 17 E N -0.492 119.723 120.200 0.025 0.000 2.498 17 E HA 0.091 4.441 4.350 0.000 0.000 0.203 17 E C 0.651 177.264 176.600 0.021 0.000 1.013 17 E CA -0.256 56.156 56.400 0.019 0.000 0.927 17 E CB -0.535 29.173 29.700 0.012 0.000 1.012 17 E HN 0.281 nan 8.360 nan 0.000 0.482 18 L N 1.755 122.995 121.223 0.029 0.000 2.456 18 L HA 0.237 4.577 4.340 0.000 0.000 0.272 18 L C 0.537 177.439 176.870 0.053 0.000 1.189 18 L CA 0.008 54.870 54.840 0.036 0.000 0.846 18 L CB 0.417 42.497 42.059 0.035 0.000 1.111 18 L HN -0.167 nan 8.230 nan 0.000 0.475 19 R N 3.737 124.279 120.500 0.070 0.000 2.310 19 R HA 0.553 4.893 4.340 0.000 0.000 0.324 19 R C -0.988 175.441 176.300 0.215 0.000 0.955 19 R CA -0.571 55.599 56.100 0.117 0.000 0.830 19 R CB 1.427 31.756 30.300 0.048 0.000 1.154 19 R HN 0.389 nan 8.270 nan 0.000 0.458 20 I N 4.552 125.240 120.570 0.197 0.000 2.433 20 I HA 0.307 4.477 4.170 0.000 0.000 0.292 20 I C -0.559 175.586 176.117 0.048 0.000 1.001 20 I CA -1.022 60.355 61.300 0.127 0.000 1.119 20 I CB 1.577 39.616 38.000 0.065 0.000 1.289 20 I HN 0.430 nan 8.210 nan 0.000 0.438 21 L N 7.778 128.884 121.223 -0.195 0.000 2.317 21 L HA 0.630 4.970 4.340 0.000 0.000 0.281 21 L C -0.890 175.846 176.870 -0.223 0.000 1.024 21 L CA -0.043 54.528 54.840 -0.448 0.000 0.810 21 L CB 1.297 42.639 42.059 -1.194 0.000 1.240 21 L HN 0.401 nan 8.230 nan 0.000 0.427 22 I N 5.753 126.245 120.570 -0.131 0.000 2.410 22 I HA 0.418 4.588 4.170 0.000 0.000 0.286 22 I C -1.026 175.071 176.117 -0.032 0.000 1.009 22 I CA -0.778 60.497 61.300 -0.041 0.000 1.111 22 I CB 1.909 39.936 38.000 0.045 0.000 1.262 22 I HN 0.287 nan 8.210 nan 0.000 0.443 23 V N 5.991 125.875 119.914 -0.049 0.000 2.448 23 V HA 0.429 4.549 4.120 0.000 0.000 0.295 23 V C -0.648 175.446 176.094 0.000 0.000 1.025 23 V CA -0.609 61.649 62.300 -0.070 0.000 0.859 23 V CB 1.458 33.216 31.823 -0.109 0.000 0.988 23 V HN 0.840 nan 8.190 nan 0.000 0.431 24 H N 2.544 121.613 119.070 -0.002 0.000 2.821 24 H HA 0.910 5.466 4.556 0.000 0.000 0.373 24 H C -0.263 175.093 175.328 0.047 0.000 1.165 24 H CA -0.302 55.761 56.048 0.025 0.000 1.154 24 H CB 1.606 31.397 29.762 0.048 0.000 1.765 24 H HN 0.765 nan 8.280 nan 0.000 0.549 25 A N 1.693 124.618 122.820 0.175 0.000 2.246 25 A HA 0.459 4.779 4.320 0.000 0.000 0.291 25 A C 0.632 178.408 177.584 0.319 0.000 1.103 25 A CA -0.848 51.292 52.037 0.172 0.000 0.844 25 A CB 0.495 19.604 19.000 0.180 0.000 1.136 25 A HN 0.890 nan 8.150 nan 0.000 0.500 26 R N -1.323 119.353 120.500 0.294 0.000 2.472 26 R HA 0.070 4.410 4.340 0.000 0.000 0.279 26 R C -1.183 175.263 176.300 0.244 0.000 0.953 26 R CA -0.213 56.047 56.100 0.266 0.000 1.088 26 R CB 0.361 30.765 30.300 0.174 0.000 1.197 26 R HN 0.708 nan 8.270 nan 0.000 0.536 27 W N 1.854 123.215 121.300 0.103 0.000 2.272 27 W HA 0.161 4.821 4.660 0.000 0.000 0.318 27 W C 0.416 176.986 176.519 0.085 0.000 1.255 27 W CA 0.288 57.686 57.345 0.089 0.000 1.200 27 W CB 0.314 29.832 29.460 0.096 0.000 1.170 27 W HN 0.191 nan 8.180 nan 0.000 0.549 28 N N 2.176 121.017 118.700 0.234 0.000 2.756 28 N HA -0.254 4.487 4.740 0.000 0.000 0.248 28 N C 0.595 176.177 175.510 0.120 0.000 1.062 28 N CA 0.220 53.369 53.050 0.166 0.000 0.696 28 N CB -1.371 37.240 38.487 0.207 0.000 0.946 28 N HN 0.471 nan 8.380 nan 0.000 0.548 29 L N -0.348 120.925 121.223 0.085 0.000 2.187 29 L HA -0.255 4.086 4.340 0.000 0.000 0.213 29 L C 2.631 179.520 176.870 0.032 0.000 1.100 29 L CA 1.601 56.476 54.840 0.058 0.000 0.765 29 L CB -0.226 41.856 42.059 0.038 0.000 0.904 29 L HN 0.446 nan 8.230 nan 0.000 0.437 30 Q N -0.035 119.784 119.800 0.032 0.000 2.181 30 Q HA -0.199 4.141 4.340 0.000 0.000 0.205 30 Q C 2.020 178.034 176.000 0.024 0.000 0.980 30 Q CA 2.119 57.935 55.803 0.022 0.000 0.862 30 Q CB -0.059 28.693 28.738 0.024 0.000 0.905 30 Q HN 0.490 nan 8.270 nan 0.000 0.429 31 A N -0.637 122.209 122.820 0.043 0.000 1.956 31 A HA 0.073 4.393 4.320 0.000 0.000 0.212 31 A C 1.837 179.446 177.584 0.041 0.000 1.188 31 A CA 0.494 52.556 52.037 0.043 0.000 0.675 31 A CB -0.216 18.824 19.000 0.066 0.000 0.845 31 A HN 0.363 nan 8.150 nan 0.000 0.455 32 I N 0.613 121.215 120.570 0.053 0.000 2.099 32 I HA -0.268 3.902 4.170 0.000 0.000 0.239 32 I C 2.331 178.424 176.117 -0.040 0.000 1.066 32 I CA 1.810 63.129 61.300 0.032 0.000 1.324 32 I CB -1.607 36.413 38.000 0.033 0.000 1.037 32 I HN 0.464 nan 8.210 nan 0.000 0.401 33 E N 0.528 120.691 120.200 -0.062 0.000 2.086 33 E HA -0.243 4.107 4.350 0.000 0.000 0.205 33 E C -0.339 176.227 176.600 -0.057 0.000 1.027 33 E CA 2.026 58.379 56.400 -0.080 0.000 0.830 33 E CB -1.125 28.545 29.700 -0.050 0.000 0.751 33 E HN 0.437 nan 8.360 nan 0.000 0.456 34 P HA -0.147 nan 4.420 nan 0.000 0.217 34 P C 1.308 178.572 177.300 -0.060 0.000 1.150 34 P CA 1.073 64.142 63.100 -0.050 0.000 0.832 34 P CB -0.003 31.667 31.700 -0.051 0.000 0.787 35 L N -1.227 119.974 121.223 -0.038 0.000 2.017 35 L HA -0.149 4.191 4.340 0.000 0.000 0.208 35 L C 2.356 179.240 176.870 0.024 0.000 1.073 35 L CA 1.368 56.197 54.840 -0.019 0.000 0.745 35 L CB -1.116 41.015 42.059 0.120 0.000 0.894 35 L HN -0.129 nan 8.230 nan 0.000 0.432 36 V N -0.176 119.746 119.914 0.013 0.000 2.343 36 V HA -0.285 3.835 4.120 0.000 0.000 0.247 36 V C 2.493 178.588 176.094 0.003 0.000 1.051 36 V CA 1.710 64.016 62.300 0.011 0.000 1.036 36 V CB -0.538 31.235 31.823 -0.083 0.000 0.654 36 V HN 0.405 nan 8.190 nan 0.000 0.451 37 K N 0.231 120.617 120.400 -0.023 0.000 2.026 37 K HA -0.129 4.191 4.320 0.000 0.000 0.208 37 K C 2.292 178.879 176.600 -0.022 0.000 1.048 37 K CA 1.547 57.822 56.287 -0.020 0.000 0.929 37 K CB -0.741 31.741 32.500 -0.030 0.000 0.713 37 K HN 0.553 nan 8.250 nan 0.000 0.439 38 G N 1.092 109.864 108.800 -0.048 0.000 2.440 38 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 38 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 38 G C 1.600 176.479 174.900 -0.035 0.000 1.154 38 G CA 1.106 46.163 45.100 -0.071 0.000 0.767 38 G HN 0.376 nan 8.290 nan 0.000 0.552 39 A N 0.004 122.824 122.820 0.001 0.000 1.873 39 A HA 0.127 4.447 4.320 0.000 0.000 0.215 39 A C 2.624 180.245 177.584 0.062 0.000 1.186 39 A CA 1.779 53.852 52.037 0.059 0.000 0.616 39 A CB -0.669 18.413 19.000 0.136 0.000 0.823 39 A HN 0.241 nan 8.150 nan 0.000 0.442 40 V N 0.164 120.107 119.914 0.048 0.000 2.237 40 V HA -0.299 3.821 4.120 0.000 0.000 0.245 40 V C 2.442 178.560 176.094 0.041 0.000 1.046 40 V CA 2.399 64.727 62.300 0.047 0.000 1.007 40 V CB -0.988 30.856 31.823 0.036 0.000 0.638 40 V HN 0.644 nan 8.190 nan 0.000 0.445 41 E N -0.175 120.038 120.200 0.022 0.000 2.070 41 E HA -0.246 4.104 4.350 0.000 0.000 0.197 41 E C 2.266 178.879 176.600 0.023 0.000 1.004 41 E CA 2.025 58.434 56.400 0.014 0.000 0.805 41 E CB -0.328 29.370 29.700 -0.004 0.000 0.744 41 E HN 0.595 nan 8.360 nan 0.000 0.451 42 T N 0.796 115.370 114.554 0.034 0.000 2.821 42 T HA -0.126 4.224 4.350 0.000 0.000 0.267 42 T C 1.864 176.650 174.700 0.143 0.000 1.046 42 T CA 1.058 63.193 62.100 0.059 0.000 1.139 42 T CB -0.087 68.825 68.868 0.074 0.000 0.871 42 T HN 0.139 nan 8.240 nan 0.000 0.454 43 M N 0.116 119.813 119.600 0.160 0.000 2.117 43 M HA 0.004 4.484 4.480 0.000 0.000 0.262 43 M C 2.164 178.553 176.300 0.148 0.000 1.065 43 M CA 1.569 56.993 55.300 0.206 0.000 1.114 43 M CB -0.483 32.189 32.600 0.120 0.000 1.361 43 M HN 0.230 nan 8.290 nan 0.000 0.408 44 I N 0.120 120.739 120.570 0.082 0.000 2.094 44 I HA -0.267 3.903 4.170 0.000 0.000 0.234 44 I C 2.192 178.322 176.117 0.023 0.000 1.063 44 I CA 1.553 62.883 61.300 0.051 0.000 1.328 44 I CB -0.422 37.599 38.000 0.035 0.000 1.058 44 I HN 0.293 nan 8.210 nan 0.000 0.400 45 E N 0.367 120.569 120.200 0.002 0.000 2.204 45 E HA -0.250 4.100 4.350 0.000 0.000 0.195 45 E C 1.927 178.484 176.600 -0.072 0.000 0.990 45 E CA 1.018 57.402 56.400 -0.027 0.000 0.821 45 E CB 0.016 29.701 29.700 -0.026 0.000 0.750 45 E HN 0.367 nan 8.360 nan 0.000 0.477 46 K N -0.522 119.801 120.400 -0.130 0.000 2.391 46 K HA 0.034 4.354 4.320 0.000 0.000 0.197 46 K C 0.925 177.219 176.600 -0.511 0.000 1.087 46 K CA 0.190 56.286 56.287 -0.317 0.000 1.012 46 K CB 0.653 32.911 32.500 -0.404 0.000 0.925 46 K HN 0.104 nan 8.250 nan 0.000 0.547 47 H N 0.208 119.285 119.070 0.011 0.000 2.923 47 H HA 0.129 4.685 4.556 0.000 0.000 0.268 47 H C -0.646 174.690 175.328 0.014 0.000 1.148 47 H CA 0.058 56.114 56.048 0.014 0.000 1.146 47 H CB 0.930 30.703 29.762 0.019 0.000 1.607 47 H HN 0.205 nan 8.280 nan 0.000 0.566 48 D N 0.555 120.999 120.400 0.073 0.000 2.945 48 D HA -0.139 4.501 4.640 0.000 0.000 0.225 48 D C 0.169 176.508 176.300 0.064 0.000 1.158 48 D CA 0.383 54.414 54.000 0.053 0.000 0.805 48 D CB -1.795 39.029 40.800 0.041 0.000 1.098 48 D HN 0.115 nan 8.370 nan 0.000 0.426 49 V N 0.192 120.156 119.914 0.084 0.000 2.775 49 V HA 0.073 4.193 4.120 0.000 0.000 0.299 49 V C 1.131 177.258 176.094 0.054 0.000 1.062 49 V CA -0.025 62.317 62.300 0.071 0.000 1.063 49 V CB 1.353 33.224 31.823 0.081 0.000 0.994 49 V HN -0.034 nan 8.190 nan 0.000 0.483 50 K N 3.616 124.043 120.400 0.046 0.000 2.201 50 K HA 0.329 4.649 4.320 0.000 0.000 0.278 50 K C 0.941 177.566 176.600 0.042 0.000 1.027 50 K CA -0.453 55.857 56.287 0.039 0.000 0.909 50 K CB 1.377 33.897 32.500 0.032 0.000 1.062 50 K HN 0.536 nan 8.250 nan 0.000 0.465 51 L N 2.962 124.207 121.223 0.037 0.000 2.064 51 L HA -0.288 4.052 4.340 0.000 0.000 0.216 51 L C 2.243 179.138 176.870 0.042 0.000 1.077 51 L CA 1.799 56.662 54.840 0.038 0.000 0.766 51 L CB -0.113 41.964 42.059 0.030 0.000 0.890 51 L HN 0.746 nan 8.230 nan 0.000 0.435 52 E N -1.551 118.671 120.200 0.037 0.000 2.478 52 E HA -0.185 4.165 4.350 0.000 0.000 0.198 52 E C 0.891 177.519 176.600 0.047 0.000 1.046 52 E CA 0.938 57.361 56.400 0.038 0.000 0.870 52 E CB -0.419 29.298 29.700 0.028 0.000 0.818 52 E HN 0.668 nan 8.360 nan 0.000 0.527 53 N N 0.490 119.221 118.700 0.052 0.000 2.235 53 N HA 0.228 4.968 4.740 0.000 0.000 0.209 53 N C -0.545 175.023 175.510 0.096 0.000 1.122 53 N CA -0.181 52.908 53.050 0.066 0.000 0.845 53 N CB 0.561 39.081 38.487 0.054 0.000 1.004 53 N HN 0.090 nan 8.380 nan 0.000 0.499 54 I N 1.027 121.650 120.570 0.088 0.000 2.382 54 I HA 0.209 4.379 4.170 0.000 0.000 0.285 54 I C -0.943 175.230 176.117 0.093 0.000 1.007 54 I CA -0.734 60.621 61.300 0.091 0.000 1.142 54 I CB 1.321 39.361 38.000 0.067 0.000 1.289 54 I HN -0.144 nan 8.210 nan 0.000 0.453 55 D N 7.388 127.855 120.400 0.111 0.000 2.175 55 D HA 0.571 5.211 4.640 0.000 0.000 0.248 55 D C -0.293 176.027 176.300 0.034 0.000 1.047 55 D CA 0.020 54.076 54.000 0.094 0.000 0.883 55 D CB 2.198 43.097 40.800 0.164 0.000 1.180 55 D HN 0.271 nan 8.370 nan 0.000 0.438 56 I N 1.748 122.346 120.570 0.047 0.000 2.447 56 I HA 0.256 4.426 4.170 0.000 0.000 0.287 56 I C 0.059 176.201 176.117 0.043 0.000 1.023 56 I CA -0.583 60.753 61.300 0.060 0.000 1.083 56 I CB 1.592 39.652 38.000 0.101 0.000 1.245 56 I HN 0.089 nan 8.210 nan 0.000 0.434 57 E N 3.941 124.137 120.200 -0.006 0.000 2.359 57 E HA 0.656 5.006 4.350 0.000 0.000 0.266 57 E C -1.012 175.451 176.600 -0.227 0.000 0.920 57 E CA -0.820 55.540 56.400 -0.067 0.000 0.788 57 E CB 2.661 32.320 29.700 -0.068 0.000 1.279 57 E HN 0.624 nan 8.360 nan 0.000 0.438 58 S N -0.321 115.217 115.700 -0.270 0.000 2.599 58 S HA 0.794 5.264 4.470 0.000 0.000 0.287 58 S C -0.598 173.876 174.600 -0.210 0.000 1.105 58 S CA -0.725 57.183 58.200 -0.486 0.000 0.899 58 S CB 1.574 64.463 63.200 -0.520 0.000 1.100 58 S HN 0.460 nan 8.310 nan 0.000 0.482 59 V N -2.052 117.767 119.914 -0.159 0.000 3.078 59 V HA 0.659 4.779 4.120 0.000 0.000 0.311 59 V C -2.612 173.511 176.094 0.047 0.000 1.138 59 V CA -2.317 59.963 62.300 -0.033 0.000 1.007 59 V CB 0.891 32.701 31.823 -0.023 0.000 1.045 59 V HN 0.619 nan 8.190 nan 0.000 0.432 60 P HA 0.091 nan 4.420 nan 0.000 0.212 60 P C 0.655 178.152 177.300 0.329 0.000 1.178 60 P CA 2.257 65.479 63.100 0.203 0.000 0.915 60 P CB -0.019 31.803 31.700 0.204 0.000 0.788 61 G N -2.942 106.006 108.800 0.248 0.000 2.818 61 G HA2 0.345 4.305 3.960 0.000 0.000 0.286 61 G HA3 0.345 4.305 3.960 0.000 0.000 0.286 61 G C 0.637 175.586 174.900 0.081 0.000 1.364 61 G CA -0.154 45.045 45.100 0.165 0.000 0.938 61 G HN -0.135 nan 8.290 nan 0.000 0.490 62 S N -0.616 115.089 115.700 0.008 0.000 2.400 62 S HA -0.138 4.332 4.470 0.000 0.000 0.232 62 S C 1.587 176.197 174.600 0.017 0.000 1.025 62 S CA 1.320 59.519 58.200 -0.002 0.000 0.993 62 S CB -0.286 62.891 63.200 -0.037 0.000 0.808 62 S HN 0.608 nan 8.310 nan 0.000 0.478 63 W N 2.330 123.559 121.300 -0.119 0.000 2.342 63 W HA -0.164 4.496 4.660 0.000 0.000 0.297 63 W C 1.085 177.570 176.519 -0.057 0.000 1.213 63 W CA 1.478 58.766 57.345 -0.095 0.000 1.251 63 W CB -0.155 29.249 29.460 -0.093 0.000 1.136 63 W HN 0.306 nan 8.180 nan 0.000 0.526 64 E N 0.589 120.811 120.200 0.037 0.000 2.427 64 E HA -0.065 4.285 4.350 0.000 0.000 0.196 64 E C 2.170 178.703 176.600 -0.113 0.000 1.028 64 E CA 0.488 56.863 56.400 -0.042 0.000 0.864 64 E CB -0.680 29.058 29.700 0.064 0.000 0.813 64 E HN 0.277 nan 8.360 nan 0.000 0.514 65 L N 0.800 121.954 121.223 -0.115 0.000 1.990 65 L HA -0.200 4.140 4.340 0.000 0.000 0.213 65 L C -0.623 176.153 176.870 -0.156 0.000 1.072 65 L CA 1.752 56.519 54.840 -0.121 0.000 0.755 65 L CB -1.364 40.627 42.059 -0.113 0.000 0.889 65 L HN 0.189 nan 8.230 nan 0.000 0.432 66 P HA -0.183 nan 4.420 nan 0.000 0.215 66 P C 1.412 178.608 177.300 -0.174 0.000 1.153 66 P CA 1.300 64.276 63.100 -0.206 0.000 0.853 66 P CB -0.014 31.523 31.700 -0.271 0.000 0.788 67 Q N -1.018 118.668 119.800 -0.191 0.000 2.119 67 Q HA -0.047 4.293 4.340 0.000 0.000 0.201 67 Q C 2.425 178.374 176.000 -0.086 0.000 0.972 67 Q CA 1.563 57.288 55.803 -0.130 0.000 0.847 67 Q CB -1.058 27.606 28.738 -0.124 0.000 0.903 67 Q HN 0.267 nan 8.270 nan 0.000 0.433 68 G N 1.313 110.062 108.800 -0.085 0.000 2.402 68 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 68 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 68 G C 1.457 176.314 174.900 -0.072 0.000 1.162 68 G CA 0.485 45.545 45.100 -0.067 0.000 0.777 68 G HN 0.190 nan 8.290 nan 0.000 0.539 69 I N -0.107 120.408 120.570 -0.093 0.000 2.179 69 I HA -0.133 4.037 4.170 0.000 0.000 0.242 69 I C 2.873 178.951 176.117 -0.065 0.000 1.088 69 I CA 0.940 62.183 61.300 -0.096 0.000 1.357 69 I CB -0.247 37.685 38.000 -0.113 0.000 1.051 69 I HN 0.088 nan 8.210 nan 0.000 0.409 70 R N 1.097 121.558 120.500 -0.066 0.000 2.091 70 R HA -0.209 4.131 4.340 0.000 0.000 0.238 70 R C 2.327 178.614 176.300 -0.021 0.000 1.136 70 R CA 1.803 57.875 56.100 -0.046 0.000 0.959 70 R CB -0.251 30.015 30.300 -0.057 0.000 0.856 70 R HN 0.387 nan 8.270 nan 0.000 0.437 71 A N -0.139 122.667 122.820 -0.022 0.000 1.898 71 A HA -0.106 4.215 4.320 0.000 0.000 0.216 71 A C 2.236 179.832 177.584 0.020 0.000 1.181 71 A CA 1.785 53.820 52.037 -0.003 0.000 0.620 71 A CB -0.441 18.554 19.000 -0.007 0.000 0.819 71 A HN 0.376 nan 8.150 nan 0.000 0.442 72 S N -0.040 115.672 115.700 0.020 0.000 2.383 72 S HA -0.100 4.370 4.470 0.000 0.000 0.227 72 S C 1.745 176.443 174.600 0.163 0.000 1.026 72 S CA 1.329 59.575 58.200 0.075 0.000 0.981 72 S CB -0.551 62.662 63.200 0.021 0.000 0.818 72 S HN 0.750 nan 8.310 nan 0.000 0.472 73 I N -0.841 119.798 120.570 0.116 0.000 3.444 73 I HA 0.228 4.399 4.170 0.000 0.000 0.287 73 I C 1.733 177.905 176.117 0.091 0.000 1.302 73 I CA 0.547 61.950 61.300 0.171 0.000 1.368 73 I CB -0.273 37.794 38.000 0.113 0.000 1.048 73 I HN 0.149 nan 8.210 nan 0.000 0.487 74 A N 1.419 124.273 122.820 0.057 0.000 2.147 74 A HA 0.188 4.508 4.320 0.000 0.000 0.211 74 A C 2.346 179.944 177.584 0.023 0.000 1.160 74 A CA 0.171 52.224 52.037 0.028 0.000 0.781 74 A CB -0.136 18.872 19.000 0.014 0.000 0.842 74 A HN 0.408 nan 8.150 nan 0.000 0.475 75 R N -0.463 120.061 120.500 0.040 0.000 2.087 75 R HA 0.168 4.509 4.340 0.000 0.000 0.216 75 R C -0.022 176.275 176.300 -0.005 0.000 1.114 75 R CA 0.638 56.753 56.100 0.024 0.000 1.002 75 R CB 0.039 30.362 30.300 0.040 0.000 0.903 75 R HN 0.378 nan 8.270 nan 0.000 0.445 76 N N -0.417 118.279 118.700 -0.006 0.000 2.619 76 N HA 0.263 5.003 4.740 0.000 0.000 0.294 76 N C -0.960 174.390 175.510 -0.266 0.000 1.279 76 N CA -0.325 52.619 53.050 -0.177 0.000 0.867 76 N CB 1.716 40.009 38.487 -0.324 0.000 1.329 76 N HN -0.197 nan 8.380 nan 0.000 0.557 77 T N 1.060 115.352 114.554 -0.437 0.000 2.779 77 T HA 0.544 4.894 4.350 0.000 0.000 0.280 77 T C -1.087 173.296 174.700 -0.530 0.000 0.987 77 T CA -0.182 61.726 62.100 -0.320 0.000 0.966 77 T CB 0.111 68.874 68.868 -0.175 0.000 0.933 77 T HN 0.217 nan 8.240 nan 0.000 0.442 78 Y N 0.570 120.864 120.300 -0.009 0.000 2.545 78 Y HA 0.367 4.917 4.550 0.000 0.000 0.348 78 Y C 1.123 177.017 175.900 -0.011 0.000 1.002 78 Y CA -1.192 56.904 58.100 -0.008 0.000 1.039 78 Y CB 1.585 40.039 38.460 -0.009 0.000 1.271 78 Y HN 0.585 nan 8.280 nan 0.000 0.467 79 D N 0.935 121.428 120.400 0.155 0.000 2.327 79 D HA 0.302 4.942 4.640 0.000 0.000 0.205 79 D C -0.014 176.324 176.300 0.064 0.000 0.989 79 D CA 0.766 54.812 54.000 0.078 0.000 0.873 79 D CB 0.692 41.522 40.800 0.050 0.000 0.955 79 D HN 0.471 nan 8.370 nan 0.000 0.515 80 A N 0.315 123.182 122.820 0.078 0.000 2.605 80 A HA 0.518 4.838 4.320 0.000 0.000 0.294 80 A C -1.364 176.213 177.584 -0.011 0.000 1.062 80 A CA -0.557 51.494 52.037 0.024 0.000 0.682 80 A CB 1.644 20.648 19.000 0.007 0.000 1.278 80 A HN -0.094 nan 8.150 nan 0.000 0.410 81 V N 1.729 121.611 119.914 -0.054 0.000 2.735 81 V HA 0.574 4.694 4.120 0.000 0.000 0.310 81 V C -0.626 175.411 176.094 -0.094 0.000 1.061 81 V CA -0.329 61.904 62.300 -0.112 0.000 0.913 81 V CB 1.797 33.537 31.823 -0.138 0.000 1.005 81 V HN 0.713 nan 8.190 nan 0.000 0.428 82 I N 3.083 123.599 120.570 -0.090 0.000 2.389 82 I HA 0.581 4.751 4.170 0.000 0.000 0.288 82 I C 0.643 176.700 176.117 -0.101 0.000 0.999 82 I CA -0.334 60.916 61.300 -0.083 0.000 1.129 82 I CB 1.829 39.827 38.000 -0.003 0.000 1.288 82 I HN 0.743 nan 8.210 nan 0.000 0.444 83 G N 7.564 116.270 108.800 -0.156 0.000 2.335 83 G HA2 0.711 4.671 3.960 0.000 0.000 0.314 83 G HA3 0.711 4.671 3.960 0.000 0.000 0.314 83 G C -0.645 174.153 174.900 -0.169 0.000 1.129 83 G CA -0.317 44.698 45.100 -0.142 0.000 0.912 83 G HN 0.493 nan 8.290 nan 0.000 0.443 84 I N 1.942 122.477 120.570 -0.057 0.000 2.465 84 I HA 0.714 4.884 4.170 0.000 0.000 0.291 84 I C 0.448 176.600 176.117 0.059 0.000 1.014 84 I CA -0.589 60.703 61.300 -0.014 0.000 1.093 84 I CB 2.426 40.503 38.000 0.128 0.000 1.267 84 I HN 0.635 nan 8.210 nan 0.000 0.431 85 G N 4.413 113.237 108.800 0.041 0.000 2.673 85 G HA2 0.612 4.572 3.960 0.000 0.000 0.292 85 G HA3 0.612 4.572 3.960 0.000 0.000 0.292 85 G C -1.964 172.993 174.900 0.096 0.000 1.450 85 G CA -0.412 44.737 45.100 0.083 0.000 0.837 85 G HN 0.283 nan 8.290 nan 0.000 0.505 86 V N 1.107 121.100 119.914 0.131 0.000 2.443 86 V HA 0.532 4.652 4.120 0.000 0.000 0.293 86 V C -0.358 175.825 176.094 0.148 0.000 1.021 86 V CA -0.521 61.865 62.300 0.144 0.000 0.848 86 V CB 1.321 33.241 31.823 0.161 0.000 0.998 86 V HN 0.617 nan 8.190 nan 0.000 0.424 87 L N 6.068 127.386 121.223 0.159 0.000 2.313 87 L HA 0.639 4.979 4.340 0.000 0.000 0.283 87 L C -0.628 176.433 176.870 0.318 0.000 1.013 87 L CA -0.282 54.691 54.840 0.221 0.000 0.816 87 L CB 1.817 43.985 42.059 0.182 0.000 1.236 87 L HN 0.480 nan 8.230 nan 0.000 0.419 88 I N 3.026 123.727 120.570 0.219 0.000 2.406 88 I HA 0.273 4.443 4.170 0.000 0.000 0.290 88 I C -0.053 175.932 176.117 -0.220 0.000 0.999 88 I CA -1.080 60.222 61.300 0.004 0.000 1.124 88 I CB 1.940 39.966 38.000 0.043 0.000 1.289 88 I HN 0.447 nan 8.210 nan 0.000 0.441 89 K N 4.485 124.402 120.400 -0.805 0.000 2.472 89 K HA 0.236 4.556 4.320 0.000 0.000 0.280 89 K C 0.123 176.564 176.600 -0.265 0.000 1.028 89 K CA 0.362 56.117 56.287 -0.886 0.000 1.045 89 K CB 0.508 32.434 32.500 -0.958 0.000 0.902 89 K HN 0.738 nan 8.250 nan 0.000 0.478 90 G N 1.447 110.199 108.800 -0.080 0.000 2.940 90 G HA2 0.156 4.116 3.960 0.000 0.000 0.164 90 G HA3 0.156 4.116 3.960 0.000 0.000 0.164 90 G C 0.026 174.927 174.900 0.002 0.000 1.326 90 G CA -0.340 44.762 45.100 0.003 0.000 1.020 90 G HN 0.576 nan 8.290 nan 0.000 0.586 91 S N -0.722 114.994 115.700 0.026 0.000 2.478 91 S HA 0.115 4.585 4.470 0.000 0.000 0.222 91 S C 1.437 176.059 174.600 0.036 0.000 1.008 91 S CA 0.956 59.167 58.200 0.020 0.000 0.928 91 S CB -0.088 63.122 63.200 0.017 0.000 0.781 91 S HN 0.928 nan 8.310 nan 0.000 0.518 92 T N -0.748 113.844 114.554 0.063 0.000 2.864 92 T HA 0.411 4.761 4.350 0.000 0.000 0.276 92 T C 0.814 175.588 174.700 0.124 0.000 1.006 92 T CA -0.683 61.468 62.100 0.085 0.000 0.970 92 T CB 0.382 69.298 68.868 0.080 0.000 1.420 92 T HN -0.138 nan 8.240 nan 0.000 0.601 93 M N 0.025 119.719 119.600 0.156 0.000 2.495 93 M HA 0.163 4.643 4.480 0.000 0.000 0.237 93 M C 1.621 178.028 176.300 0.179 0.000 1.131 93 M CA 0.419 55.799 55.300 0.132 0.000 1.032 93 M CB -1.875 30.849 32.600 0.207 0.000 1.513 93 M HN 0.863 nan 8.290 nan 0.000 0.488 94 H N 0.878 120.023 119.070 0.124 0.000 2.321 94 H HA -0.256 4.300 4.556 0.000 0.000 0.295 94 H C 1.761 177.130 175.328 0.068 0.000 1.102 94 H CA 2.650 58.760 56.048 0.103 0.000 1.266 94 H CB -0.331 29.463 29.762 0.054 0.000 1.363 94 H HN 0.336 nan 8.280 nan 0.000 0.492 95 F N 1.363 121.303 119.950 -0.016 0.000 2.069 95 F HA -0.191 4.336 4.527 0.000 0.000 0.298 95 F C 2.177 177.884 175.800 -0.155 0.000 1.113 95 F CA 2.058 59.995 58.000 -0.104 0.000 1.214 95 F CB -0.378 38.594 39.000 -0.046 0.000 0.978 95 F HN 0.204 nan 8.300 nan 0.000 0.474 96 E N -0.420 119.611 120.200 -0.282 0.000 2.058 96 E HA -0.221 4.129 4.350 0.000 0.000 0.194 96 E C 2.005 178.288 176.600 -0.527 0.000 0.997 96 E CA 2.106 58.196 56.400 -0.516 0.000 0.801 96 E CB -0.652 28.758 29.700 -0.483 0.000 0.746 96 E HN 0.565 nan 8.360 nan 0.000 0.450 97 Y N 0.024 120.239 120.300 -0.142 0.000 2.263 97 Y HA -0.030 4.520 4.550 0.000 0.000 0.292 97 Y C 2.083 177.905 175.900 -0.130 0.000 1.130 97 Y CA 0.550 58.582 58.100 -0.114 0.000 1.179 97 Y CB -0.349 38.067 38.460 -0.073 0.000 0.998 97 Y HN 0.043 nan 8.280 nan 0.000 0.532 98 I N -1.217 119.284 120.570 -0.115 0.000 2.252 98 I HA -0.287 3.884 4.170 0.000 0.000 0.245 98 I C 2.296 178.346 176.117 -0.111 0.000 1.102 98 I CA 1.252 62.504 61.300 -0.080 0.000 1.385 98 I CB -0.512 37.330 38.000 -0.264 0.000 1.064 98 I HN 0.088 nan 8.210 nan 0.000 0.414 99 S N 0.315 115.827 115.700 -0.312 0.000 2.353 99 S HA -0.279 4.191 4.470 0.000 0.000 0.222 99 S C 1.954 176.441 174.600 -0.189 0.000 1.035 99 S CA 1.768 59.766 58.200 -0.337 0.000 1.025 99 S CB -0.342 62.478 63.200 -0.634 0.000 0.902 99 S HN 0.473 nan 8.310 nan 0.000 0.440 100 E N 0.935 121.039 120.200 -0.160 0.000 2.077 100 E HA -0.155 4.195 4.350 0.000 0.000 0.193 100 E C 2.127 178.724 176.600 -0.005 0.000 0.989 100 E CA 1.060 57.419 56.400 -0.069 0.000 0.800 100 E CB -0.237 29.438 29.700 -0.042 0.000 0.746 100 E HN 0.477 nan 8.360 nan 0.000 0.452 101 A N 0.417 123.255 122.820 0.031 0.000 1.930 101 A HA -0.088 4.232 4.320 0.000 0.000 0.217 101 A C 2.373 179.937 177.584 -0.034 0.000 1.175 101 A CA 1.165 53.233 52.037 0.051 0.000 0.627 101 A CB -0.474 18.647 19.000 0.201 0.000 0.815 101 A HN 0.224 nan 8.150 nan 0.000 0.443 102 V N -0.557 119.316 119.914 -0.068 0.000 2.358 102 V HA -0.200 3.920 4.120 0.000 0.000 0.246 102 V C 2.565 178.589 176.094 -0.117 0.000 1.047 102 V CA 1.876 64.091 62.300 -0.141 0.000 1.035 102 V CB -0.568 31.183 31.823 -0.120 0.000 0.658 102 V HN 0.359 nan 8.190 nan 0.000 0.452 103 V N -0.161 119.703 119.914 -0.084 0.000 2.343 103 V HA -0.315 3.805 4.120 0.000 0.000 0.247 103 V C 2.405 178.462 176.094 -0.062 0.000 1.051 103 V CA 2.600 64.852 62.300 -0.080 0.000 1.036 103 V CB -0.783 31.000 31.823 -0.067 0.000 0.654 103 V HN 0.769 nan 8.190 nan 0.000 0.451 104 H N 0.269 119.281 119.070 -0.097 0.000 2.387 104 H HA -0.061 4.495 4.556 0.000 0.000 0.299 104 H C 2.168 177.433 175.328 -0.104 0.000 1.090 104 H CA 1.878 57.876 56.048 -0.084 0.000 1.332 104 H CB -0.469 29.254 29.762 -0.065 0.000 1.386 104 H HN 0.359 nan 8.280 nan 0.000 0.516 105 G N 0.444 109.206 108.800 -0.064 0.000 2.418 105 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 105 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 105 G C 1.704 176.491 174.900 -0.188 0.000 1.158 105 G CA 0.881 45.896 45.100 -0.142 0.000 0.771 105 G HN 0.411 nan 8.290 nan 0.000 0.545 106 L N -0.533 120.584 121.223 -0.177 0.000 2.093 106 L HA -0.027 4.313 4.340 0.000 0.000 0.208 106 L C 2.801 179.570 176.870 -0.167 0.000 1.085 106 L CA 1.251 55.992 54.840 -0.166 0.000 0.755 106 L CB -0.292 41.672 42.059 -0.158 0.000 0.904 106 L HN 0.276 nan 8.230 nan 0.000 0.435 107 M N -0.070 119.415 119.600 -0.192 0.000 2.132 107 M HA -0.192 4.288 4.480 0.000 0.000 0.263 107 M C 2.346 178.521 176.300 -0.207 0.000 1.065 107 M CA 1.685 56.871 55.300 -0.190 0.000 1.122 107 M CB -0.431 32.044 32.600 -0.207 0.000 1.365 107 M HN -0.002 nan 8.290 nan 0.000 0.411 108 R N -0.704 119.629 120.500 -0.279 0.000 2.081 108 R HA -0.116 4.224 4.340 0.000 0.000 0.235 108 R C 1.829 178.044 176.300 -0.142 0.000 1.131 108 R CA 1.896 57.859 56.100 -0.229 0.000 0.960 108 R CB -0.485 29.670 30.300 -0.242 0.000 0.856 108 R HN 0.362 nan 8.270 nan 0.000 0.436 109 V N 0.412 120.244 119.914 -0.135 0.000 2.407 109 V HA -0.153 3.967 4.120 0.000 0.000 0.248 109 V C 2.373 178.416 176.094 -0.085 0.000 1.055 109 V CA 2.033 64.272 62.300 -0.102 0.000 1.049 109 V CB -0.711 31.048 31.823 -0.107 0.000 0.662 109 V HN 0.677 nan 8.190 nan 0.000 0.455 110 G N -0.332 108.411 108.800 -0.095 0.000 2.433 110 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 110 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 110 G C 1.558 176.419 174.900 -0.064 0.000 1.186 110 G CA 0.874 45.928 45.100 -0.076 0.000 0.779 110 G HN 0.452 nan 8.290 nan 0.000 0.543 111 L N 0.322 121.500 121.223 -0.075 0.000 2.056 111 L HA -0.049 4.291 4.340 0.000 0.000 0.207 111 L C 2.543 179.383 176.870 -0.050 0.000 1.078 111 L CA 1.134 55.936 54.840 -0.062 0.000 0.749 111 L CB -0.429 41.586 42.059 -0.073 0.000 0.901 111 L HN 0.100 nan 8.230 nan 0.000 0.433 112 D N -0.217 120.149 120.400 -0.055 0.000 2.097 112 D HA -0.156 4.484 4.640 0.000 0.000 0.195 112 D C 2.401 178.682 176.300 -0.032 0.000 0.989 112 D CA 1.826 55.801 54.000 -0.042 0.000 0.827 112 D CB -0.055 40.717 40.800 -0.046 0.000 0.966 112 D HN 0.303 nan 8.370 nan 0.000 0.456 113 S N -1.330 114.350 115.700 -0.033 0.000 2.470 113 S HA 0.184 4.654 4.470 0.000 0.000 0.225 113 S C 1.874 176.465 174.600 -0.016 0.000 1.006 113 S CA 1.072 59.259 58.200 -0.021 0.000 0.934 113 S CB 0.400 63.589 63.200 -0.018 0.000 0.778 113 S HN 0.342 nan 8.310 nan 0.000 0.517 114 G N 0.312 109.099 108.800 -0.022 0.000 2.179 114 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 114 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 114 G C 0.064 174.957 174.900 -0.012 0.000 0.977 114 G CA 0.140 45.230 45.100 -0.017 0.000 0.641 114 G HN 0.772 nan 8.290 nan 0.000 0.533 115 V N 2.316 122.224 119.914 -0.010 0.000 2.432 115 V HA 0.450 4.570 4.120 0.000 0.000 0.275 115 V C -1.600 174.483 176.094 -0.018 0.000 1.043 115 V CA -1.544 60.755 62.300 -0.001 0.000 0.925 115 V CB 1.437 33.271 31.823 0.019 0.000 0.985 115 V HN 0.116 nan 8.190 nan 0.000 0.466 116 P HA 0.132 nan 4.420 nan 0.000 0.267 116 P C -0.746 176.526 177.300 -0.046 0.000 1.205 116 P CA 0.100 63.181 63.100 -0.031 0.000 0.765 116 P CB 0.506 32.193 31.700 -0.022 0.000 0.828 117 V N 5.840 125.714 119.914 -0.065 0.000 2.350 117 V HA 0.236 4.356 4.120 0.000 0.000 0.285 117 V C 0.259 176.290 176.094 -0.105 0.000 1.014 117 V CA -0.675 61.571 62.300 -0.090 0.000 0.831 117 V CB 1.160 32.920 31.823 -0.104 0.000 1.000 117 V HN 0.400 nan 8.190 nan 0.000 0.433 118 I N 5.296 125.797 120.570 -0.115 0.000 2.441 118 I HA 0.222 4.392 4.170 0.000 0.000 0.287 118 I C 0.088 176.046 176.117 -0.265 0.000 1.049 118 I CA -0.509 60.703 61.300 -0.146 0.000 1.381 118 I CB 1.331 39.275 38.000 -0.094 0.000 1.409 118 I HN 0.457 nan 8.210 nan 0.000 0.523 119 L N 6.609 127.641 121.223 -0.318 0.000 2.385 119 L HA 0.398 4.738 4.340 0.000 0.000 0.285 119 L C 0.875 177.229 176.870 -0.860 0.000 1.125 119 L CA 0.377 54.966 54.840 -0.418 0.000 0.890 119 L CB 0.363 42.266 42.059 -0.260 0.000 1.251 119 L HN 0.706 nan 8.230 nan 0.000 0.445 120 G N 5.109 113.317 108.800 -0.987 0.000 3.959 120 G HA2 0.262 4.222 3.960 0.000 0.000 0.298 120 G HA3 0.262 4.222 3.960 0.000 0.000 0.298 120 G C -0.478 173.907 174.900 -0.858 0.000 1.211 120 G CA -0.289 43.700 45.100 -1.853 0.000 1.001 120 G HN 0.441 nan 8.290 nan 0.000 0.561 121 L N 0.931 121.870 121.223 -0.473 0.000 2.275 121 L HA 0.608 4.948 4.340 0.000 0.000 0.288 121 L C -0.477 176.377 176.870 -0.027 0.000 1.046 121 L CA -0.648 54.089 54.840 -0.172 0.000 0.805 121 L CB 1.279 43.251 42.059 -0.145 0.000 1.193 121 L HN -0.010 nan 8.230 nan 0.000 0.426 122 L N 4.220 125.486 121.223 0.072 0.000 2.307 122 L HA 0.553 4.893 4.340 0.000 0.000 0.284 122 L C -0.215 176.733 176.870 0.130 0.000 1.023 122 L CA -0.604 54.311 54.840 0.125 0.000 0.810 122 L CB 1.791 43.940 42.059 0.149 0.000 1.231 122 L HN 0.665 nan 8.230 nan 0.000 0.423 123 T N 0.500 115.147 114.554 0.156 0.000 3.060 123 T HA 0.551 4.901 4.350 0.000 0.000 0.367 123 T C -0.301 174.585 174.700 0.309 0.000 1.229 123 T CA -0.679 61.594 62.100 0.289 0.000 1.104 123 T CB 0.698 69.669 68.868 0.173 0.000 1.083 123 T HN 0.333 nan 8.240 nan 0.000 0.524 124 V N 1.643 121.685 119.914 0.214 0.000 3.096 124 V HA 0.621 4.742 4.120 0.000 0.000 0.319 124 V C 1.039 177.043 176.094 -0.149 0.000 1.103 124 V CA -1.226 61.104 62.300 0.049 0.000 1.016 124 V CB 1.346 33.195 31.823 0.042 0.000 1.090 124 V HN 0.668 nan 8.190 nan 0.000 0.449 125 L N 0.991 122.132 121.223 -0.136 0.000 2.249 125 L HA 0.261 4.601 4.340 0.000 0.000 0.207 125 L C 0.670 177.442 176.870 -0.163 0.000 1.090 125 L CA 1.051 55.765 54.840 -0.210 0.000 0.802 125 L CB -0.376 41.605 42.059 -0.128 0.000 0.947 125 L HN 1.030 nan 8.230 nan 0.000 0.453 126 N N -2.847 115.800 118.700 -0.088 0.000 2.732 126 N HA 0.065 4.805 4.740 0.000 0.000 0.259 126 N C 0.154 175.655 175.510 -0.014 0.000 1.402 126 N CA -0.786 52.232 53.050 -0.053 0.000 0.829 126 N CB 0.769 39.230 38.487 -0.044 0.000 1.495 126 N HN -0.067 nan 8.380 nan 0.000 0.511 127 E N -0.276 119.927 120.200 0.005 0.000 2.085 127 E HA -0.250 4.100 4.350 0.000 0.000 0.194 127 E C 0.581 177.199 176.600 0.030 0.000 0.994 127 E CA 1.462 57.878 56.400 0.028 0.000 0.801 127 E CB 0.032 29.752 29.700 0.033 0.000 0.743 127 E HN 0.620 nan 8.360 nan 0.000 0.453 128 E N 0.663 120.874 120.200 0.017 0.000 2.097 128 E HA -0.229 4.121 4.350 0.000 0.000 0.196 128 E C 2.079 178.706 176.600 0.044 0.000 1.000 128 E CA 1.507 57.921 56.400 0.024 0.000 0.804 128 E CB -0.096 29.601 29.700 -0.005 0.000 0.740 128 E HN 0.365 nan 8.360 nan 0.000 0.454 129 Q N -0.572 119.242 119.800 0.022 0.000 2.135 129 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 129 Q C 2.183 178.231 176.000 0.081 0.000 0.981 129 Q CA 1.401 57.230 55.803 0.043 0.000 0.856 129 Q CB -0.201 28.546 28.738 0.014 0.000 0.902 129 Q HN 0.325 nan 8.270 nan 0.000 0.425 130 A N 0.846 123.703 122.820 0.061 0.000 1.873 130 A HA -0.129 4.191 4.320 0.000 0.000 0.215 130 A C 2.081 179.695 177.584 0.050 0.000 1.186 130 A CA 0.949 53.019 52.037 0.056 0.000 0.616 130 A CB -0.628 18.413 19.000 0.068 0.000 0.823 130 A HN 0.265 nan 8.150 nan 0.000 0.442 131 L N -2.139 119.123 121.223 0.066 0.000 2.046 131 L HA -0.210 4.130 4.340 0.000 0.000 0.208 131 L C 2.588 179.502 176.870 0.073 0.000 1.077 131 L CA 1.765 56.639 54.840 0.057 0.000 0.747 131 L CB -0.691 41.405 42.059 0.062 0.000 0.896 131 L HN 0.554 nan 8.230 nan 0.000 0.432 132 Y N 1.096 121.383 120.300 -0.021 0.000 2.207 132 Y HA -0.225 4.325 4.550 -0.000 0.000 0.287 132 Y C 2.501 178.382 175.900 -0.032 0.000 1.156 132 Y CA 1.513 59.605 58.100 -0.014 0.000 1.182 132 Y CB -0.111 38.347 38.460 -0.003 0.000 0.979 132 Y HN -0.003 nan 8.280 nan 0.000 0.521 133 R N -0.612 119.862 120.500 -0.042 0.000 2.313 133 R HA 0.189 4.529 4.340 0.000 0.000 0.199 133 R C 1.508 177.663 176.300 -0.242 0.000 0.958 133 R CA 0.531 56.455 56.100 -0.293 0.000 1.047 133 R CB 0.009 30.014 30.300 -0.492 0.000 0.955 133 R HN 0.278 nan 8.270 nan 0.000 0.481 134 A N -0.264 122.469 122.820 -0.144 0.000 2.387 134 A HA 0.371 4.691 4.320 0.000 0.000 0.234 134 A C 1.272 178.770 177.584 -0.144 0.000 1.253 134 A CA 0.406 52.364 52.037 -0.132 0.000 0.894 134 A CB 0.228 19.191 19.000 -0.061 0.000 0.963 134 A HN 0.337 nan 8.150 nan 0.000 0.508 135 G N -1.416 107.279 108.800 -0.175 0.000 2.195 135 G HA2 -0.182 3.778 3.960 0.000 0.000 0.246 135 G HA3 -0.182 3.778 3.960 0.000 0.000 0.246 135 G C -0.012 174.820 174.900 -0.114 0.000 0.984 135 G CA 0.293 45.292 45.100 -0.169 0.000 0.633 135 G HN 0.332 nan 8.290 nan 0.000 0.525 136 L N 0.682 121.862 121.223 -0.071 0.000 2.468 136 L HA 0.519 4.859 4.340 0.000 0.000 0.254 136 L C 1.147 178.034 176.870 0.029 0.000 1.171 136 L CA 0.037 54.868 54.840 -0.015 0.000 0.809 136 L CB 0.198 42.264 42.059 0.011 0.000 1.155 136 L HN 0.299 nan 8.230 nan 0.000 0.473 137 N N 1.580 120.316 118.700 0.060 0.000 2.716 137 N HA -0.222 4.518 4.740 0.000 0.000 0.250 137 N C 0.927 176.537 175.510 0.165 0.000 1.033 137 N CA 1.078 54.197 53.050 0.116 0.000 0.727 137 N CB -1.348 37.235 38.487 0.161 0.000 0.950 137 N HN 1.040 nan 8.380 nan 0.000 0.541 138 G N -2.634 106.206 108.800 0.067 0.000 2.162 138 G HA2 -0.199 3.761 3.960 0.000 0.000 0.260 138 G HA3 -0.199 3.761 3.960 0.000 0.000 0.260 138 G C 0.545 175.398 174.900 -0.078 0.000 0.976 138 G CA 0.788 45.921 45.100 0.056 0.000 0.655 138 G HN 0.926 nan 8.290 nan 0.000 0.533 139 G N -1.107 107.467 108.800 -0.376 0.000 2.522 139 G HA2 0.573 4.533 3.960 0.000 0.000 0.304 139 G HA3 0.573 4.533 3.960 0.000 0.000 0.304 139 G C -0.379 174.294 174.900 -0.378 0.000 1.210 139 G CA -0.030 44.482 45.100 -0.979 0.000 0.960 139 G HN 0.876 nan 8.290 nan 0.000 0.497 140 H N 0.071 118.915 119.070 -0.377 0.000 2.527 140 H HA 0.307 4.863 4.556 0.000 0.000 0.321 140 H C 0.118 175.386 175.328 -0.100 0.000 1.087 140 H CA -0.820 55.112 56.048 -0.193 0.000 1.337 140 H CB 0.975 30.631 29.762 -0.177 0.000 1.440 140 H HN 0.324 nan 8.280 nan 0.000 0.490 141 N N 3.417 121.740 118.700 -0.628 0.000 2.399 141 N HA -0.043 4.697 4.740 0.000 0.000 0.259 141 N C 0.137 175.133 175.510 -0.857 0.000 1.160 141 N CA 0.223 52.944 53.050 -0.548 0.000 0.946 141 N CB 0.040 38.310 38.487 -0.360 0.000 1.156 141 N HN 0.684 nan 8.380 nan 0.000 0.489 142 H N 2.013 120.556 119.070 -0.878 0.000 2.456 142 H HA 0.001 4.557 4.556 0.000 0.000 0.296 142 H C 1.822 176.230 175.328 -1.533 0.000 1.079 142 H CA 1.388 56.812 56.048 -1.040 0.000 1.322 142 H CB -0.098 29.154 29.762 -0.850 0.000 1.388 142 H HN 0.712 nan 8.280 nan 0.000 0.538 143 G N 0.702 108.837 108.800 -1.109 0.000 2.450 143 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 143 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 143 G C 1.619 176.300 174.900 -0.364 0.000 1.130 143 G CA 0.927 45.600 45.100 -0.711 0.000 0.760 143 G HN 0.375 nan 8.290 nan 0.000 0.557 144 N N 1.640 120.130 118.700 -0.349 0.000 2.069 144 N HA -0.092 4.648 4.740 0.000 0.000 0.191 144 N C 1.748 177.204 175.510 -0.089 0.000 1.031 144 N CA 1.469 54.427 53.050 -0.153 0.000 0.852 144 N CB -0.455 37.963 38.487 -0.116 0.000 1.018 144 N HN 0.276 nan 8.380 nan 0.000 0.423 145 D N 0.053 120.341 120.400 -0.186 0.000 2.123 145 D HA -0.161 4.479 4.640 0.000 0.000 0.196 145 D C 1.801 178.169 176.300 0.114 0.000 0.992 145 D CA 0.708 54.680 54.000 -0.046 0.000 0.833 145 D CB -0.346 40.403 40.800 -0.085 0.000 0.954 145 D HN 0.393 nan 8.370 nan 0.000 0.455 146 W N 1.433 122.743 121.300 0.017 0.000 2.374 146 W HA 0.068 4.728 4.660 0.000 0.000 0.288 146 W C 2.532 179.049 176.519 -0.004 0.000 1.218 146 W CA 0.713 58.063 57.345 0.009 0.000 1.245 146 W CB -1.462 28.007 29.460 0.015 0.000 1.126 146 W HN 0.018 nan 8.180 nan 0.000 0.545 147 G N -0.019 108.901 108.800 0.201 0.000 2.404 147 G HA2 -0.217 3.744 3.960 0.000 0.000 0.215 147 G HA3 -0.217 3.744 3.960 0.000 0.000 0.215 147 G C 1.749 176.670 174.900 0.036 0.000 1.174 147 G CA 1.381 46.553 45.100 0.119 0.000 0.780 147 G HN 0.213 nan 8.290 nan 0.000 0.537 148 S N 0.962 116.689 115.700 0.045 0.000 2.383 148 S HA 0.031 4.501 4.470 0.000 0.000 0.227 148 S C 2.741 177.276 174.600 -0.109 0.000 1.026 148 S CA 1.095 59.235 58.200 -0.100 0.000 0.981 148 S CB -0.275 62.993 63.200 0.113 0.000 0.818 148 S HN 0.567 nan 8.310 nan 0.000 0.472 149 A N 1.486 124.316 122.820 0.016 0.000 1.930 149 A HA 0.178 4.498 4.320 0.000 0.000 0.217 149 A C 2.323 179.901 177.584 -0.010 0.000 1.175 149 A CA 1.544 53.595 52.037 0.023 0.000 0.627 149 A CB -0.960 18.094 19.000 0.091 0.000 0.815 149 A HN 0.495 nan 8.150 nan 0.000 0.443 150 A N -0.434 122.385 122.820 -0.002 0.000 1.877 150 A HA -0.020 4.300 4.320 0.000 0.000 0.216 150 A C 2.238 179.793 177.584 -0.047 0.000 1.186 150 A CA 1.825 53.854 52.037 -0.013 0.000 0.620 150 A CB -1.023 17.983 19.000 0.011 0.000 0.822 150 A HN 0.370 nan 8.150 nan 0.000 0.443 151 V N 0.090 119.937 119.914 -0.111 0.000 2.255 151 V HA -0.304 3.816 4.120 0.000 0.000 0.247 151 V C 2.581 178.610 176.094 -0.109 0.000 1.051 151 V CA 2.470 64.681 62.300 -0.147 0.000 1.018 151 V CB -0.757 30.850 31.823 -0.360 0.000 0.641 151 V HN 0.795 nan 8.190 nan 0.000 0.445 152 E N -0.476 119.653 120.200 -0.119 0.000 2.058 152 E HA -0.255 4.095 4.350 0.000 0.000 0.194 152 E C 2.261 178.841 176.600 -0.033 0.000 0.997 152 E CA 1.606 57.969 56.400 -0.062 0.000 0.801 152 E CB -0.085 29.588 29.700 -0.045 0.000 0.746 152 E HN 0.374 nan 8.360 nan 0.000 0.450 153 M N -0.077 119.507 119.600 -0.028 0.000 2.296 153 M HA -0.012 4.468 4.480 0.000 0.000 0.265 153 M C 2.348 178.640 176.300 -0.012 0.000 1.064 153 M CA 1.291 56.581 55.300 -0.017 0.000 1.109 153 M CB -1.059 31.531 32.600 -0.017 0.000 1.396 153 M HN 0.253 nan 8.290 nan 0.000 0.430 154 G N 0.211 109.003 108.800 -0.013 0.000 2.402 154 G HA2 -0.116 3.845 3.960 0.000 0.000 0.216 154 G HA3 -0.116 3.845 3.960 0.000 0.000 0.216 154 G C 1.701 176.600 174.900 -0.001 0.000 1.162 154 G CA 0.311 45.410 45.100 -0.001 0.000 0.777 154 G HN 0.387 nan 8.290 nan 0.000 0.539 155 L N -0.180 121.039 121.223 -0.007 0.000 2.109 155 L HA 0.042 4.382 4.340 0.000 0.000 0.207 155 L C 2.732 179.601 176.870 -0.002 0.000 1.086 155 L CA 0.923 55.761 54.840 -0.003 0.000 0.760 155 L CB -0.205 41.852 42.059 -0.003 0.000 0.910 155 L HN 0.145 nan 8.230 nan 0.000 0.437 156 K N 0.307 120.704 120.400 -0.005 0.000 2.504 156 K HA 0.009 4.329 4.320 0.000 0.000 0.195 156 K C 1.435 178.033 176.600 -0.003 0.000 1.036 156 K CA 0.681 56.965 56.287 -0.003 0.000 0.984 156 K CB -0.004 32.493 32.500 -0.005 0.000 0.788 156 K HN 0.203 nan 8.250 nan 0.000 0.488 157 A N 1.328 124.146 122.820 -0.003 0.000 2.412 157 A HA 0.232 4.552 4.320 0.000 0.000 0.253 157 A C 0.030 177.614 177.584 -0.001 0.000 1.334 157 A CA -0.052 51.984 52.037 -0.002 0.000 0.929 157 A CB -0.663 18.337 19.000 -0.000 0.000 0.983 157 A HN 0.259 nan 8.150 nan 0.000 0.508 158 L N 0.000 121.222 121.223 -0.001 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 158 L CB 0.000 42.059 42.059 0.000 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502