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 1zz8_1_C DATA FIRST_RESID 6 DATA SEQUENCE TASTGFAELL KDRREQVKMD HAALASLLGE TPETVAAWEN GEGGELTLTQ DATA SEQUENCE LGRIAHVLGT SIGALTPPAG NDLDDGVIIQ MPDERPILKG VRDNVDYYVY DATA SEQUENCE NCLVRTKRAP SLVPLVVDVL TDNPDXAKFN SGHAGNEFLF VLEGEIHMKW DATA SEQUENCE GDKENPKEAL LPTGASMFVE EHVPHAFTAA KGTGSAKLIA VNF 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.722 174.700 0.037 0.000 1.109 6 T CA 0.000 62.116 62.100 0.026 0.000 1.349 6 T CB 0.000 68.883 68.868 0.025 0.000 0.612 7 A N 1.241 124.076 122.820 0.024 0.000 1.865 7 A HA 0.032 4.352 4.320 0.000 0.000 0.217 7 A C 2.475 180.103 177.584 0.073 0.000 1.191 7 A CA 2.656 54.709 52.037 0.026 0.000 0.623 7 A CB -1.557 17.428 19.000 -0.024 0.000 0.826 7 A HN 1.031 nan 8.150 nan 0.000 0.444 8 S N -0.510 115.227 115.700 0.061 0.000 2.370 8 S HA -0.141 4.329 4.470 0.000 0.000 0.226 8 S C 2.034 176.730 174.600 0.160 0.000 1.033 8 S CA 1.870 60.141 58.200 0.118 0.000 1.011 8 S CB -0.591 62.656 63.200 0.078 0.000 0.852 8 S HN 0.717 nan 8.310 nan 0.000 0.457 9 T N 1.333 115.948 114.554 0.102 0.000 2.812 9 T HA 0.001 4.351 4.350 0.000 0.000 0.264 9 T C 2.082 176.830 174.700 0.080 0.000 1.042 9 T CA 1.239 63.388 62.100 0.082 0.000 1.140 9 T CB -0.746 68.154 68.868 0.054 0.000 0.870 9 T HN 0.538 nan 8.240 nan 0.000 0.445 10 G N 0.441 109.293 108.800 0.088 0.000 2.408 10 G HA2 -0.149 3.811 3.960 0.000 0.000 0.217 10 G HA3 -0.149 3.811 3.960 0.000 0.000 0.217 10 G C 1.360 176.322 174.900 0.103 0.000 1.150 10 G CA 0.287 45.434 45.100 0.078 0.000 0.776 10 G HN 0.507 nan 8.290 nan 0.000 0.542 11 F N 2.189 122.137 119.950 -0.004 0.000 2.134 11 F HA 0.079 4.606 4.527 0.000 0.000 0.299 11 F C 2.832 178.639 175.800 0.013 0.000 1.097 11 F CA 1.422 59.413 58.000 -0.013 0.000 1.264 11 F CB -0.055 38.917 39.000 -0.046 0.000 1.001 11 F HN 0.231 nan 8.300 nan 0.000 0.479 12 A N 0.552 123.351 122.820 -0.036 0.000 1.892 12 A HA -0.252 4.068 4.320 0.000 0.000 0.218 12 A C 2.092 179.605 177.584 -0.118 0.000 1.188 12 A CA 2.691 54.673 52.037 -0.092 0.000 0.631 12 A CB -1.695 17.333 19.000 0.047 0.000 0.822 12 A HN 0.527 nan 8.150 nan 0.000 0.447 13 E N -0.312 119.854 120.200 -0.057 0.000 2.107 13 E HA 0.028 4.378 4.350 0.000 0.000 0.191 13 E C 1.941 178.501 176.600 -0.067 0.000 0.982 13 E CA 1.205 57.581 56.400 -0.041 0.000 0.809 13 E CB -0.761 28.934 29.700 -0.008 0.000 0.756 13 E HN 0.627 nan 8.360 nan 0.000 0.459 14 L N -0.640 120.529 121.223 -0.089 0.000 2.240 14 L HA 0.022 4.362 4.340 0.000 0.000 0.211 14 L C 2.727 179.510 176.870 -0.145 0.000 1.106 14 L CA 0.762 55.553 54.840 -0.082 0.000 0.793 14 L CB -0.117 41.923 42.059 -0.031 0.000 0.927 14 L HN 0.358 nan 8.230 nan 0.000 0.446 15 L N 0.508 121.544 121.223 -0.312 0.000 2.027 15 L HA -0.207 4.134 4.340 0.000 0.000 0.206 15 L C 2.547 179.338 176.870 -0.132 0.000 1.074 15 L CA 1.859 56.499 54.840 -0.333 0.000 0.745 15 L CB -0.611 41.059 42.059 -0.649 0.000 0.898 15 L HN 0.116 nan 8.230 nan 0.000 0.433 16 K N -0.681 119.660 120.400 -0.098 0.000 2.063 16 K HA -0.216 4.104 4.320 0.000 0.000 0.208 16 K C 1.761 178.352 176.600 -0.015 0.000 1.048 16 K CA 1.898 58.175 56.287 -0.017 0.000 0.928 16 K CB -0.238 32.262 32.500 0.001 0.000 0.713 16 K HN 0.414 nan 8.250 nan 0.000 0.442 17 D N 0.285 120.668 120.400 -0.029 0.000 2.092 17 D HA -0.189 4.451 4.640 0.000 0.000 0.193 17 D C 2.086 178.379 176.300 -0.012 0.000 0.994 17 D CA 1.178 55.167 54.000 -0.017 0.000 0.828 17 D CB -0.247 40.542 40.800 -0.017 0.000 0.963 17 D HN 0.138 nan 8.370 nan 0.000 0.450 18 R N 1.274 121.763 120.500 -0.018 0.000 2.081 18 R HA -0.054 4.286 4.340 0.000 0.000 0.235 18 R C 2.155 178.456 176.300 0.002 0.000 1.131 18 R CA 1.368 57.464 56.100 -0.007 0.000 0.960 18 R CB -0.455 29.841 30.300 -0.008 0.000 0.856 18 R HN 0.089 nan 8.270 nan 0.000 0.436 19 R N 0.457 120.961 120.500 0.008 0.000 2.091 19 R HA -0.148 4.192 4.340 0.000 0.000 0.238 19 R C 1.806 178.117 176.300 0.017 0.000 1.136 19 R CA 2.125 58.241 56.100 0.027 0.000 0.959 19 R CB -0.190 30.144 30.300 0.057 0.000 0.856 19 R HN 0.399 nan 8.270 nan 0.000 0.437 20 E N -0.026 120.179 120.200 0.008 0.000 2.106 20 E HA -0.200 4.150 4.350 0.000 0.000 0.192 20 E C 2.183 178.782 176.600 -0.001 0.000 0.984 20 E CA 0.930 57.330 56.400 -0.000 0.000 0.806 20 E CB -0.002 29.695 29.700 -0.005 0.000 0.750 20 E HN 0.471 nan 8.360 nan 0.000 0.458 21 Q N 0.247 120.047 119.800 -0.000 0.000 2.096 21 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 21 Q C 2.124 178.124 176.000 -0.000 0.000 0.982 21 Q CA 1.770 57.573 55.803 -0.001 0.000 0.850 21 Q CB 0.062 28.800 28.738 -0.000 0.000 0.901 21 Q HN 0.295 nan 8.270 nan 0.000 0.422 22 V N -2.879 117.036 119.914 0.002 0.000 3.577 22 V HA 0.194 4.314 4.120 0.000 0.000 0.294 22 V C -0.159 175.936 176.094 0.002 0.000 1.317 22 V CA -0.133 62.167 62.300 0.001 0.000 1.169 22 V CB -0.242 31.582 31.823 0.001 0.000 1.011 22 V HN 0.178 nan 8.190 nan 0.000 0.426 23 K N -0.350 120.050 120.400 0.001 0.000 3.071 23 K HA -0.181 4.139 4.320 0.000 0.000 0.265 23 K C -0.121 176.479 176.600 0.000 0.000 1.060 23 K CA 1.273 57.559 56.287 -0.002 0.000 0.767 23 K CB -1.968 30.530 32.500 -0.004 0.000 1.241 23 K HN 0.747 nan 8.250 nan 0.000 0.486 24 M N 0.792 120.397 119.600 0.008 0.000 2.472 24 M HA 0.266 4.746 4.480 0.000 0.000 0.331 24 M C 0.451 176.759 176.300 0.013 0.000 1.170 24 M CA -0.877 54.432 55.300 0.016 0.000 1.009 24 M CB 1.486 34.105 32.600 0.032 0.000 1.672 24 M HN 0.182 nan 8.290 nan 0.000 0.453 25 D N -0.394 120.011 120.400 0.007 0.000 2.549 25 D HA 0.195 4.835 4.640 0.000 0.000 0.270 25 D C 0.562 176.900 176.300 0.062 0.000 1.181 25 D CA -0.319 53.666 54.000 -0.025 0.000 1.070 25 D CB 0.240 41.005 40.800 -0.057 0.000 1.154 25 D HN 0.662 nan 8.370 nan 0.000 0.602 26 H N -0.775 118.283 119.070 -0.020 0.000 2.352 26 H HA -0.113 4.443 4.556 0.000 0.000 0.299 26 H C 1.906 177.214 175.328 -0.034 0.000 1.097 26 H CA 1.369 57.398 56.048 -0.032 0.000 1.311 26 H CB 0.120 29.852 29.762 -0.049 0.000 1.377 26 H HN 0.538 nan 8.280 nan 0.000 0.504 27 A N 1.190 124.070 122.820 0.100 0.000 1.877 27 A HA -0.144 4.176 4.320 0.000 0.000 0.216 27 A C 2.578 180.182 177.584 0.033 0.000 1.186 27 A CA 1.456 53.518 52.037 0.043 0.000 0.620 27 A CB -0.928 18.086 19.000 0.023 0.000 0.822 27 A HN 0.473 nan 8.150 nan 0.000 0.443 28 A N -0.739 122.102 122.820 0.035 0.000 1.933 28 A HA -0.001 4.319 4.320 0.000 0.000 0.218 28 A C 2.129 179.738 177.584 0.041 0.000 1.175 28 A CA 1.745 53.801 52.037 0.030 0.000 0.628 28 A CB -0.513 18.501 19.000 0.024 0.000 0.814 28 A HN 0.722 nan 8.150 nan 0.000 0.444 29 L N -0.558 120.699 121.223 0.057 0.000 2.095 29 L HA 0.130 4.470 4.340 0.000 0.000 0.204 29 L C 2.587 179.496 176.870 0.065 0.000 1.080 29 L CA 1.971 56.854 54.840 0.072 0.000 0.759 29 L CB -0.833 41.285 42.059 0.099 0.000 0.914 29 L HN 0.295 nan 8.230 nan 0.000 0.439 30 A N -1.061 121.776 122.820 0.029 0.000 1.902 30 A HA -0.195 4.125 4.320 0.000 0.000 0.217 30 A C 2.367 179.962 177.584 0.018 0.000 1.181 30 A CA 2.029 54.061 52.037 -0.008 0.000 0.623 30 A CB -1.042 17.925 19.000 -0.055 0.000 0.818 30 A HN 0.527 nan 8.150 nan 0.000 0.443 31 S N -0.218 115.495 115.700 0.021 0.000 2.400 31 S HA -0.095 4.375 4.470 0.000 0.000 0.232 31 S C 1.702 176.324 174.600 0.036 0.000 1.025 31 S CA 1.464 59.678 58.200 0.024 0.000 0.993 31 S CB -0.397 62.815 63.200 0.020 0.000 0.808 31 S HN 0.509 nan 8.310 nan 0.000 0.478 32 L N 0.372 121.623 121.223 0.047 0.000 2.313 32 L HA 0.093 4.433 4.340 0.000 0.000 0.214 32 L C 1.761 178.678 176.870 0.078 0.000 1.119 32 L CA 0.703 55.577 54.840 0.057 0.000 0.809 32 L CB -0.238 41.853 42.059 0.054 0.000 0.933 32 L HN 0.281 nan 8.230 nan 0.000 0.449 33 L N -1.005 120.273 121.223 0.092 0.000 2.463 33 L HA 0.242 4.583 4.340 0.000 0.000 0.219 33 L C 1.260 178.189 176.870 0.098 0.000 1.088 33 L CA 0.520 55.434 54.840 0.122 0.000 0.849 33 L CB -0.087 42.088 42.059 0.192 0.000 1.012 33 L HN 0.365 nan 8.230 nan 0.000 0.468 34 G N 0.645 109.484 108.800 0.065 0.000 2.204 34 G HA2 -0.170 3.790 3.960 0.000 0.000 0.244 34 G HA3 -0.170 3.790 3.960 0.000 0.000 0.244 34 G C -0.102 174.821 174.900 0.038 0.000 1.062 34 G CA -0.220 44.908 45.100 0.047 0.000 0.798 34 G HN 0.253 nan 8.290 nan 0.000 0.496 35 E N -0.310 119.901 120.200 0.018 0.000 2.355 35 E HA 0.698 5.048 4.350 0.000 0.000 0.261 35 E C 0.622 177.179 176.600 -0.071 0.000 0.943 35 E CA 0.055 56.435 56.400 -0.033 0.000 0.806 35 E CB 1.303 30.952 29.700 -0.085 0.000 1.286 35 E HN 0.488 nan 8.360 nan 0.000 0.424 36 T N -2.217 112.267 114.554 -0.116 0.000 2.934 36 T HA 0.307 4.657 4.350 0.000 0.000 0.283 36 T C -1.823 172.781 174.700 -0.161 0.000 1.005 36 T CA -1.673 60.363 62.100 -0.107 0.000 1.041 36 T CB 1.543 70.353 68.868 -0.096 0.000 1.042 36 T HN 0.097 nan 8.240 nan 0.000 0.505 37 P HA -0.134 nan 4.420 nan 0.000 0.219 37 P C 1.353 178.539 177.300 -0.191 0.000 1.150 37 P CA 1.113 64.145 63.100 -0.113 0.000 0.814 37 P CB 0.096 31.790 31.700 -0.010 0.000 0.787 38 E N -0.138 119.968 120.200 -0.156 0.000 2.110 38 E HA -0.131 4.219 4.350 0.000 0.000 0.193 38 E C 1.541 177.973 176.600 -0.280 0.000 0.988 38 E CA 1.419 57.721 56.400 -0.164 0.000 0.804 38 E CB -1.431 28.207 29.700 -0.103 0.000 0.745 38 E HN 0.087 nan 8.360 nan 0.000 0.458 39 T N 1.247 115.588 114.554 -0.356 0.000 2.746 39 T HA -0.091 4.259 4.350 0.000 0.000 0.267 39 T C 2.071 176.164 174.700 -1.013 0.000 1.039 39 T CA 1.464 63.224 62.100 -0.566 0.000 1.142 39 T CB -0.179 68.373 68.868 -0.525 0.000 0.866 39 T HN 0.056 nan 8.240 nan 0.000 0.444 40 V N 1.843 121.217 119.914 -0.900 0.000 2.295 40 V HA -0.180 3.940 4.120 0.000 0.000 0.246 40 V C 2.914 178.611 176.094 -0.662 0.000 1.049 40 V CA 1.741 63.517 62.300 -0.874 0.000 1.024 40 V CB -1.285 30.230 31.823 -0.514 0.000 0.648 40 V HN 0.522 nan 8.190 nan 0.000 0.447 41 A N 0.052 122.448 122.820 -0.708 0.000 1.940 41 A HA -0.175 4.145 4.320 0.000 0.000 0.219 41 A C 2.437 179.886 177.584 -0.225 0.000 1.176 41 A CA 2.258 53.972 52.037 -0.538 0.000 0.631 41 A CB -0.815 18.015 19.000 -0.282 0.000 0.814 41 A HN 0.603 nan 8.150 nan 0.000 0.446 42 A N -0.886 121.790 122.820 -0.240 0.000 1.883 42 A HA -0.178 4.142 4.320 0.000 0.000 0.217 42 A C 1.975 179.616 177.584 0.096 0.000 1.186 42 A CA 1.612 53.599 52.037 -0.084 0.000 0.624 42 A CB -0.914 18.017 19.000 -0.115 0.000 0.822 42 A HN 0.743 nan 8.150 nan 0.000 0.444 43 W N 0.203 121.499 121.300 -0.007 0.000 2.321 43 W HA -0.124 4.536 4.660 0.000 0.000 0.306 43 W C 2.038 178.554 176.519 -0.006 0.000 1.217 43 W CA 1.168 58.551 57.345 0.064 0.000 1.257 43 W CB -1.187 28.337 29.460 0.107 0.000 1.145 43 W HN 0.526 nan 8.180 nan 0.000 0.509 44 E N -0.606 119.682 120.200 0.146 0.000 2.511 44 E HA -0.134 4.217 4.350 0.000 0.000 0.196 44 E C 1.165 177.803 176.600 0.063 0.000 1.066 44 E CA 0.423 56.856 56.400 0.054 0.000 0.871 44 E CB -0.318 29.406 29.700 0.040 0.000 0.863 44 E HN 0.108 nan 8.360 nan 0.000 0.520 45 N N -0.213 118.534 118.700 0.078 0.000 2.235 45 N HA 0.040 4.780 4.740 0.000 0.000 0.209 45 N C 0.481 176.042 175.510 0.086 0.000 1.122 45 N CA 0.595 53.685 53.050 0.066 0.000 0.845 45 N CB 0.794 39.308 38.487 0.046 0.000 1.004 45 N HN 0.120 nan 8.380 nan 0.000 0.499 46 G N 0.435 109.309 108.800 0.123 0.000 2.136 46 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 46 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 46 G C 0.130 175.120 174.900 0.150 0.000 0.989 46 G CA 0.180 45.361 45.100 0.134 0.000 0.682 46 G HN 0.528 nan 8.290 nan 0.000 0.522 47 E N -0.158 120.161 120.200 0.197 0.000 2.496 47 E HA 0.375 4.725 4.350 0.000 0.000 0.202 47 E C 1.885 178.649 176.600 0.274 0.000 1.021 47 E CA 0.205 56.722 56.400 0.195 0.000 1.015 47 E CB 0.379 30.175 29.700 0.160 0.000 1.102 47 E HN 0.399 nan 8.360 nan 0.000 0.452 48 G N 0.295 109.250 108.800 0.259 0.000 3.042 48 G HA2 -0.033 3.927 3.960 0.000 0.000 0.212 48 G HA3 -0.033 3.927 3.960 0.000 0.000 0.212 48 G C 1.365 176.216 174.900 -0.081 0.000 1.166 48 G CA 0.290 45.449 45.100 0.099 0.000 0.767 48 G HN 0.367 nan 8.290 nan 0.000 0.546 49 G N 1.273 110.067 108.800 -0.011 0.000 2.545 49 G HA2 -0.241 3.719 3.960 0.000 0.000 0.222 49 G HA3 -0.241 3.719 3.960 0.000 0.000 0.222 49 G C 1.459 176.315 174.900 -0.074 0.000 1.126 49 G CA 0.961 46.031 45.100 -0.050 0.000 0.754 49 G HN 0.401 nan 8.290 nan 0.000 0.583 50 E N -0.064 120.112 120.200 -0.040 0.000 2.489 50 E HA 0.170 4.520 4.350 0.000 0.000 0.193 50 E C 1.079 177.634 176.600 -0.074 0.000 1.057 50 E CA -0.277 56.100 56.400 -0.039 0.000 0.866 50 E CB -0.039 29.665 29.700 0.006 0.000 0.916 50 E HN 0.396 nan 8.360 nan 0.000 0.500 51 L N 2.252 123.385 121.223 -0.150 0.000 2.490 51 L HA -0.005 4.335 4.340 0.000 0.000 0.274 51 L C 1.178 177.929 176.870 -0.199 0.000 1.201 51 L CA 0.095 54.805 54.840 -0.217 0.000 0.869 51 L CB 0.222 42.006 42.059 -0.458 0.000 1.123 51 L HN 0.040 nan 8.230 nan 0.000 0.484 52 T N 0.088 114.556 114.554 -0.143 0.000 2.816 52 T HA 0.139 4.490 4.350 0.000 0.000 0.282 52 T C 0.910 175.526 174.700 -0.140 0.000 0.993 52 T CA -0.787 61.243 62.100 -0.117 0.000 0.994 52 T CB 1.106 69.931 68.868 -0.071 0.000 1.025 52 T HN 0.482 nan 8.240 nan 0.000 0.529 53 L N 1.011 122.168 121.223 -0.110 0.000 2.083 53 L HA 0.035 4.375 4.340 0.000 0.000 0.209 53 L C 2.566 179.385 176.870 -0.084 0.000 1.083 53 L CA 2.049 56.828 54.840 -0.102 0.000 0.752 53 L CB -1.422 40.593 42.059 -0.074 0.000 0.899 53 L HN 0.943 nan 8.230 nan 0.000 0.433 54 T N -1.060 113.454 114.554 -0.067 0.000 2.821 54 T HA -0.177 4.173 4.350 0.000 0.000 0.267 54 T C 1.831 176.499 174.700 -0.053 0.000 1.046 54 T CA 1.524 63.594 62.100 -0.050 0.000 1.139 54 T CB -0.079 68.766 68.868 -0.037 0.000 0.871 54 T HN 0.422 nan 8.240 nan 0.000 0.454 55 Q N 0.291 120.047 119.800 -0.072 0.000 2.050 55 Q HA 0.024 4.364 4.340 0.000 0.000 0.202 55 Q C 2.320 178.249 176.000 -0.119 0.000 0.980 55 Q CA 1.206 56.960 55.803 -0.081 0.000 0.840 55 Q CB -0.310 28.363 28.738 -0.109 0.000 0.898 55 Q HN 0.451 nan 8.270 nan 0.000 0.424 56 L N -0.606 120.513 121.223 -0.173 0.000 2.042 56 L HA -0.166 4.174 4.340 0.000 0.000 0.210 56 L C 2.367 179.200 176.870 -0.063 0.000 1.076 56 L CA 1.172 55.906 54.840 -0.177 0.000 0.749 56 L CB -0.904 41.016 42.059 -0.231 0.000 0.893 56 L HN 0.395 nan 8.230 nan 0.000 0.432 57 G N -0.006 108.766 108.800 -0.047 0.000 2.446 57 G HA2 -0.349 3.611 3.960 0.000 0.000 0.217 57 G HA3 -0.349 3.611 3.960 0.000 0.000 0.217 57 G C 1.689 176.612 174.900 0.038 0.000 1.168 57 G CA 1.055 46.152 45.100 -0.005 0.000 0.771 57 G HN 0.230 nan 8.290 nan 0.000 0.551 58 R N 0.588 121.104 120.500 0.027 0.000 2.081 58 R HA 0.081 4.421 4.340 0.000 0.000 0.235 58 R C 2.513 178.886 176.300 0.122 0.000 1.131 58 R CA 1.180 57.326 56.100 0.077 0.000 0.960 58 R CB -0.596 29.735 30.300 0.053 0.000 0.856 58 R HN 0.445 nan 8.270 nan 0.000 0.436 59 I N 0.324 120.937 120.570 0.072 0.000 2.226 59 I HA -0.228 3.942 4.170 0.000 0.000 0.245 59 I C 2.319 178.496 176.117 0.100 0.000 1.100 59 I CA 1.356 62.711 61.300 0.091 0.000 1.374 59 I CB -0.503 37.518 38.000 0.035 0.000 1.057 59 I HN 0.328 nan 8.210 nan 0.000 0.413 60 A N 0.139 123.013 122.820 0.090 0.000 1.933 60 A HA -0.296 4.024 4.320 0.000 0.000 0.218 60 A C 2.173 179.811 177.584 0.090 0.000 1.175 60 A CA 2.060 54.147 52.037 0.084 0.000 0.628 60 A CB -0.946 18.097 19.000 0.072 0.000 0.814 60 A HN 0.538 nan 8.150 nan 0.000 0.444 61 H N 0.530 119.616 119.070 0.028 0.000 2.290 61 H HA -0.127 4.429 4.556 0.000 0.000 0.298 61 H C 2.002 177.349 175.328 0.032 0.000 1.087 61 H CA 2.881 58.944 56.048 0.026 0.000 1.291 61 H CB -0.381 29.395 29.762 0.022 0.000 1.369 61 H HN 0.325 nan 8.280 nan 0.000 0.492 62 V N -0.755 119.124 119.914 -0.059 0.000 2.759 62 V HA -0.070 4.051 4.120 0.000 0.000 0.256 62 V C 2.003 178.053 176.094 -0.073 0.000 1.080 62 V CA 1.689 63.924 62.300 -0.108 0.000 1.101 62 V CB -0.735 31.110 31.823 0.038 0.000 0.698 62 V HN 0.384 nan 8.190 nan 0.000 0.477 63 L N 1.476 122.685 121.223 -0.023 0.000 2.612 63 L HA 0.427 4.767 4.340 0.000 0.000 0.230 63 L C 1.789 178.641 176.870 -0.029 0.000 1.140 63 L CA 0.549 55.385 54.840 -0.007 0.000 0.896 63 L CB -0.773 41.302 42.059 0.026 0.000 1.065 63 L HN 0.618 nan 8.230 nan 0.000 0.447 64 G N 0.736 109.490 108.800 -0.077 0.000 2.341 64 G HA2 -0.303 3.657 3.960 0.000 0.000 0.292 64 G HA3 -0.303 3.657 3.960 0.000 0.000 0.292 64 G C 0.224 175.112 174.900 -0.019 0.000 1.021 64 G CA 0.851 45.908 45.100 -0.070 0.000 0.905 64 G HN 0.381 nan 8.290 nan 0.000 0.508 65 T N -1.687 112.869 114.554 0.005 0.000 2.618 65 T HA 0.754 5.105 4.350 0.000 0.000 0.293 65 T C 0.450 175.173 174.700 0.038 0.000 1.093 65 T CA 0.743 62.855 62.100 0.021 0.000 1.061 65 T CB 1.107 69.987 68.868 0.020 0.000 1.498 65 T HN 1.250 nan 8.240 nan 0.000 0.494 66 S N -0.003 115.720 115.700 0.037 0.000 2.690 66 S HA 0.530 5.000 4.470 0.000 0.000 0.291 66 S C 1.524 176.150 174.600 0.044 0.000 1.138 66 S CA -0.794 57.429 58.200 0.039 0.000 1.013 66 S CB 0.513 63.732 63.200 0.031 0.000 1.053 66 S HN 0.634 nan 8.310 nan 0.000 0.539 67 I N 1.265 121.857 120.570 0.036 0.000 2.286 67 I HA -0.080 4.090 4.170 0.000 0.000 0.248 67 I C 2.691 178.835 176.117 0.043 0.000 1.115 67 I CA 1.462 62.783 61.300 0.035 0.000 1.392 67 I CB -1.066 36.934 38.000 -0.001 0.000 1.065 67 I HN 0.944 nan 8.210 nan 0.000 0.418 68 G N 0.748 109.566 108.800 0.031 0.000 2.469 68 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 68 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 68 G C 1.786 176.710 174.900 0.040 0.000 1.150 68 G CA 0.834 45.952 45.100 0.031 0.000 0.763 68 G HN 0.509 nan 8.290 nan 0.000 0.561 69 A N -0.161 122.683 122.820 0.040 0.000 2.172 69 A HA 0.300 4.620 4.320 0.000 0.000 0.216 69 A C 2.073 179.685 177.584 0.046 0.000 1.154 69 A CA 0.715 52.774 52.037 0.036 0.000 0.701 69 A CB -0.153 18.865 19.000 0.029 0.000 0.789 69 A HN 0.381 nan 8.150 nan 0.000 0.465 70 L N -0.046 121.223 121.223 0.077 0.000 2.693 70 L HA 0.140 4.480 4.340 0.000 0.000 0.235 70 L C 0.371 177.361 176.870 0.200 0.000 1.127 70 L CA 0.295 55.206 54.840 0.119 0.000 0.914 70 L CB 0.204 42.376 42.059 0.189 0.000 1.193 70 L HN 0.402 nan 8.230 nan 0.000 0.502 71 T N -2.440 112.192 114.554 0.131 0.000 2.887 71 T HA 0.541 4.891 4.350 0.000 0.000 0.288 71 T C -2.664 172.079 174.700 0.071 0.000 1.021 71 T CA -2.028 60.144 62.100 0.120 0.000 1.000 71 T CB 2.125 71.034 68.868 0.068 0.000 1.034 71 T HN -0.209 nan 8.240 nan 0.000 0.467 72 P HA 0.287 nan 4.420 nan 0.000 0.272 72 P C -2.146 175.172 177.300 0.030 0.000 1.240 72 P CA -0.933 62.193 63.100 0.043 0.000 0.791 72 P CB -0.558 31.168 31.700 0.044 0.000 0.978 73 P HA 0.067 nan 4.420 nan 0.000 0.274 73 P C 0.808 178.118 177.300 0.016 0.000 1.260 73 P CA -0.262 62.849 63.100 0.019 0.000 0.793 73 P CB 0.239 31.949 31.700 0.017 0.000 1.048 74 A N 0.353 123.180 122.820 0.012 0.000 1.948 74 A HA 0.184 4.504 4.320 0.000 0.000 0.220 74 A C 1.180 178.769 177.584 0.009 0.000 1.177 74 A CA 1.994 54.036 52.037 0.009 0.000 0.636 74 A CB -1.436 17.568 19.000 0.007 0.000 0.815 74 A HN 1.070 nan 8.150 nan 0.000 0.449 75 G N -2.181 106.624 108.800 0.010 0.000 2.371 75 G HA2 0.151 4.111 3.960 0.000 0.000 0.663 75 G HA3 0.151 4.111 3.960 0.000 0.000 0.663 75 G C -1.111 173.793 174.900 0.008 0.000 1.311 75 G CA -0.118 44.987 45.100 0.009 0.000 0.985 75 G HN 0.584 nan 8.290 nan 0.000 0.566 76 N N 0.588 119.292 118.700 0.007 0.000 2.443 76 N HA 0.464 5.204 4.740 0.000 0.000 0.269 76 N C -0.310 175.202 175.510 0.004 0.000 0.985 76 N CA 0.031 53.084 53.050 0.005 0.000 0.921 76 N CB 1.614 40.105 38.487 0.005 0.000 1.195 76 N HN 0.606 nan 8.380 nan 0.000 0.492 77 D N 2.922 123.323 120.400 0.003 0.000 2.501 77 D HA 0.156 4.796 4.640 0.000 0.000 0.224 77 D C 0.429 176.730 176.300 0.001 0.000 1.202 77 D CA -0.070 53.931 54.000 0.002 0.000 0.829 77 D CB 0.107 40.908 40.800 0.002 0.000 1.023 77 D HN 0.296 nan 8.370 nan 0.000 0.499 78 L N 0.149 121.372 121.223 0.000 0.000 2.421 78 L HA 0.407 4.748 4.340 0.000 0.000 0.263 78 L C -0.062 176.807 176.870 -0.001 0.000 1.122 78 L CA -0.797 54.042 54.840 -0.001 0.000 0.804 78 L CB 0.893 42.951 42.059 -0.002 0.000 1.150 78 L HN -0.129 nan 8.230 nan 0.000 0.457 79 D N 0.673 121.072 120.400 -0.003 0.000 2.472 79 D HA 0.185 4.825 4.640 0.000 0.000 0.234 79 D C -0.446 175.851 176.300 -0.004 0.000 1.088 79 D CA -0.342 53.656 54.000 -0.003 0.000 0.882 79 D CB 0.450 41.248 40.800 -0.003 0.000 1.037 79 D HN 0.499 nan 8.370 nan 0.000 0.520 80 D N 2.902 123.300 120.400 -0.004 0.000 2.837 80 D HA -0.150 4.490 4.640 0.000 0.000 0.230 80 D C 1.083 177.379 176.300 -0.006 0.000 1.152 80 D CA 1.912 55.910 54.000 -0.005 0.000 0.736 80 D CB -1.072 39.725 40.800 -0.005 0.000 1.084 80 D HN 0.802 nan 8.370 nan 0.000 0.429 81 G N -2.538 106.258 108.800 -0.006 0.000 2.195 81 G HA2 -0.066 3.894 3.960 0.000 0.000 0.224 81 G HA3 -0.066 3.894 3.960 0.000 0.000 0.224 81 G C 0.273 175.168 174.900 -0.009 0.000 0.990 81 G CA 0.340 45.436 45.100 -0.007 0.000 0.639 81 G HN 1.383 nan 8.290 nan 0.000 0.514 82 V N -0.796 119.113 119.914 -0.008 0.000 3.040 82 V HA 0.916 5.036 4.120 0.000 0.000 0.312 82 V C -0.630 175.460 176.094 -0.007 0.000 1.115 82 V CA -1.065 61.230 62.300 -0.010 0.000 0.998 82 V CB 2.476 34.292 31.823 -0.012 0.000 1.042 82 V HN 0.771 nan 8.190 nan 0.000 0.433 83 I N 3.975 124.540 120.570 -0.007 0.000 2.656 83 I HA 0.592 4.763 4.170 0.000 0.000 0.292 83 I C -1.502 174.611 176.117 -0.006 0.000 1.144 83 I CA -0.823 60.474 61.300 -0.006 0.000 1.038 83 I CB 1.997 39.995 38.000 -0.003 0.000 1.244 83 I HN 0.779 nan 8.210 nan 0.000 0.420 84 I N 6.238 126.805 120.570 -0.005 0.000 2.646 84 I HA 0.400 4.570 4.170 0.000 0.000 0.299 84 I C -0.658 175.457 176.117 -0.003 0.000 1.036 84 I CA -0.586 60.711 61.300 -0.006 0.000 1.074 84 I CB 2.089 40.085 38.000 -0.007 0.000 1.258 84 I HN 0.489 nan 8.210 nan 0.000 0.430 85 Q N 6.014 125.812 119.800 -0.003 0.000 2.290 85 Q HA 0.416 4.756 4.340 0.000 0.000 0.269 85 Q C -1.395 174.605 176.000 -0.000 0.000 1.016 85 Q CA -0.881 54.921 55.803 -0.000 0.000 0.754 85 Q CB 1.693 30.432 28.738 0.001 0.000 1.247 85 Q HN 0.500 nan 8.270 nan 0.000 0.451 86 M N 4.597 124.197 119.600 0.001 0.000 2.228 86 M HA 0.199 4.679 4.480 0.000 0.000 0.326 86 M C -1.500 174.802 176.300 0.003 0.000 1.122 86 M CA -2.259 53.041 55.300 0.001 0.000 1.161 86 M CB 0.054 32.654 32.600 0.001 0.000 1.437 86 M HN 0.507 nan 8.290 nan 0.000 0.465 87 P HA -0.195 nan 4.420 nan 0.000 0.219 87 P C 0.610 177.914 177.300 0.007 0.000 1.146 87 P CA 1.567 64.670 63.100 0.006 0.000 0.808 87 P CB -0.223 31.480 31.700 0.005 0.000 0.779 88 D N 0.735 121.139 120.400 0.006 0.000 2.312 88 D HA -0.145 4.495 4.640 0.000 0.000 0.211 88 D C 1.141 177.446 176.300 0.008 0.000 0.964 88 D CA 0.648 54.652 54.000 0.007 0.000 0.877 88 D CB -0.301 40.502 40.800 0.006 0.000 0.924 88 D HN 0.404 nan 8.370 nan 0.000 0.515 89 E N 0.786 120.991 120.200 0.008 0.000 2.451 89 E HA 0.120 4.471 4.350 0.000 0.000 0.194 89 E C -0.004 176.603 176.600 0.011 0.000 1.027 89 E CA -0.557 55.848 56.400 0.009 0.000 0.914 89 E CB -0.046 29.657 29.700 0.006 0.000 1.054 89 E HN 0.121 nan 8.360 nan 0.000 0.461 90 R N 2.991 123.500 120.500 0.014 0.000 2.370 90 R HA 0.189 4.529 4.340 0.000 0.000 0.309 90 R C -2.131 174.183 176.300 0.023 0.000 1.059 90 R CA -1.560 54.551 56.100 0.018 0.000 0.981 90 R CB 0.027 30.340 30.300 0.022 0.000 0.972 90 R HN 0.126 nan 8.270 nan 0.000 0.437 91 P HA 0.064 nan 4.420 nan 0.000 0.271 91 P C -0.415 176.911 177.300 0.045 0.000 1.216 91 P CA 0.250 63.367 63.100 0.028 0.000 0.776 91 P CB 0.762 32.475 31.700 0.021 0.000 0.881 92 I N 3.567 124.167 120.570 0.049 0.000 2.382 92 I HA 0.353 4.523 4.170 0.000 0.000 0.286 92 I C 0.067 176.235 176.117 0.086 0.000 1.002 92 I CA -0.632 60.708 61.300 0.068 0.000 1.135 92 I CB 1.026 39.057 38.000 0.050 0.000 1.288 92 I HN 0.087 nan 8.210 nan 0.000 0.448 93 L N 6.205 127.511 121.223 0.138 0.000 2.370 93 L HA 0.534 4.874 4.340 0.000 0.000 0.266 93 L C -0.371 176.642 176.870 0.239 0.000 1.002 93 L CA -0.896 54.046 54.840 0.170 0.000 0.818 93 L CB 2.239 44.397 42.059 0.165 0.000 1.325 93 L HN 0.459 nan 8.230 nan 0.000 0.418 94 K N 0.807 121.321 120.400 0.190 0.000 2.172 94 K HA 0.481 4.801 4.320 0.000 0.000 0.276 94 K C 0.177 176.927 176.600 0.250 0.000 1.013 94 K CA -0.441 55.945 56.287 0.166 0.000 0.913 94 K CB 1.581 34.139 32.500 0.098 0.000 1.055 94 K HN 0.796 nan 8.250 nan 0.000 0.461 95 G N 2.031 110.954 108.800 0.204 0.000 2.922 95 G HA2 0.249 4.209 3.960 0.000 0.000 0.335 95 G HA3 0.249 4.209 3.960 0.000 0.000 0.335 95 G C -0.322 174.675 174.900 0.161 0.000 1.016 95 G CA -0.441 44.845 45.100 0.310 0.000 1.306 95 G HN 0.347 nan 8.290 nan 0.000 0.465 96 V N 2.499 122.491 119.914 0.130 0.000 2.439 96 V HA 0.200 4.320 4.120 0.000 0.000 0.271 96 V C 0.615 176.733 176.094 0.039 0.000 1.040 96 V CA -0.178 62.166 62.300 0.074 0.000 1.002 96 V CB 0.639 32.497 31.823 0.059 0.000 1.000 96 V HN 0.577 nan 8.190 nan 0.000 0.477 97 R N 3.630 124.134 120.500 0.007 0.000 2.278 97 R HA 0.369 4.709 4.340 0.000 0.000 0.322 97 R C -0.520 175.749 176.300 -0.051 0.000 1.058 97 R CA -0.459 55.584 56.100 -0.094 0.000 0.991 97 R CB -0.249 29.838 30.300 -0.355 0.000 1.140 97 R HN 0.795 nan 8.270 nan 0.000 0.518 98 D N 3.953 124.333 120.400 -0.033 0.000 3.142 98 D HA -0.241 4.399 4.640 0.000 0.000 0.221 98 D C -0.343 175.956 176.300 -0.001 0.000 1.193 98 D CA 1.306 55.295 54.000 -0.017 0.000 0.900 98 D CB -0.506 40.276 40.800 -0.029 0.000 0.886 98 D HN 0.787 nan 8.370 nan 0.000 0.399 99 N N -2.735 115.969 118.700 0.007 0.000 2.980 99 N HA -0.194 4.546 4.740 0.000 0.000 0.219 99 N C -0.038 175.483 175.510 0.018 0.000 0.883 99 N CA 1.358 54.415 53.050 0.012 0.000 1.018 99 N CB -1.242 37.249 38.487 0.007 0.000 1.041 99 N HN 0.600 nan 8.380 nan 0.000 0.592 100 V N -2.883 117.048 119.914 0.027 0.000 2.925 100 V HA 0.611 4.731 4.120 0.000 0.000 0.311 100 V C -0.471 175.651 176.094 0.046 0.000 1.104 100 V CA -1.096 61.224 62.300 0.032 0.000 0.954 100 V CB 2.656 34.500 31.823 0.036 0.000 1.022 100 V HN -0.093 nan 8.190 nan 0.000 0.427 101 D N 1.827 122.244 120.400 0.029 0.000 2.401 101 D HA 0.169 4.809 4.640 0.000 0.000 0.254 101 D C -0.173 176.136 176.300 0.014 0.000 1.192 101 D CA 0.695 54.712 54.000 0.027 0.000 0.885 101 D CB 1.340 42.145 40.800 0.008 0.000 1.147 101 D HN 0.841 nan 8.370 nan 0.000 0.478 102 Y N 2.403 122.611 120.300 -0.154 0.000 2.500 102 Y HA 0.115 4.666 4.550 0.000 0.000 0.284 102 Y C -0.184 175.504 175.900 -0.354 0.000 1.118 102 Y CA 0.443 58.358 58.100 -0.308 0.000 1.241 102 Y CB 0.635 38.824 38.460 -0.451 0.000 1.171 102 Y HN 0.389 nan 8.280 nan 0.000 0.540 103 Y N -0.999 119.277 120.300 -0.040 0.000 2.581 103 Y HA 0.575 5.125 4.550 0.000 0.000 0.345 103 Y C -1.088 174.613 175.900 -0.331 0.000 1.036 103 Y CA -1.628 56.308 58.100 -0.273 0.000 1.042 103 Y CB 2.091 40.219 38.460 -0.553 0.000 1.289 103 Y HN -0.535 nan 8.280 nan 0.000 0.471 104 V N 2.333 122.164 119.914 -0.138 0.000 2.407 104 V HA 0.277 4.397 4.120 0.000 0.000 0.291 104 V C -1.345 174.670 176.094 -0.132 0.000 1.018 104 V CA -1.025 61.219 62.300 -0.093 0.000 0.842 104 V CB 0.878 32.687 31.823 -0.024 0.000 0.996 104 V HN 0.572 nan 8.190 nan 0.000 0.426 105 Y N 3.273 123.613 120.300 0.067 0.000 2.454 105 Y HA 0.385 4.935 4.550 0.000 0.000 0.345 105 Y C 0.585 176.494 175.900 0.015 0.000 0.970 105 Y CA -0.494 57.621 58.100 0.026 0.000 1.204 105 Y CB 0.559 39.037 38.460 0.030 0.000 1.122 105 Y HN 0.619 nan 8.280 nan 0.000 0.514 106 N N 2.763 121.546 118.700 0.138 0.000 2.645 106 N HA 0.249 4.989 4.740 0.000 0.000 0.233 106 N C -1.271 174.283 175.510 0.073 0.000 1.058 106 N CA -0.365 52.735 53.050 0.083 0.000 0.942 106 N CB 0.417 38.931 38.487 0.046 0.000 1.210 106 N HN 0.470 nan 8.380 nan 0.000 0.512 107 C N 2.940 122.280 119.300 0.067 0.000 2.651 107 C HA 0.146 4.606 4.460 0.000 0.000 0.410 107 C C 1.189 176.194 174.990 0.025 0.000 1.372 107 C CA -0.824 58.217 59.018 0.038 0.000 1.707 107 C CB -1.490 26.261 27.740 0.019 0.000 2.501 107 C HN 0.582 nan 8.230 nan 0.000 0.598 108 L N 3.054 124.290 121.223 0.022 0.000 2.567 108 L HA 0.419 4.759 4.340 0.000 0.000 0.238 108 L C 0.771 177.648 176.870 0.010 0.000 1.168 108 L CA -0.579 54.270 54.840 0.016 0.000 0.817 108 L CB -0.046 42.024 42.059 0.018 0.000 1.409 108 L HN 0.409 nan 8.230 nan 0.000 0.502 109 V N 1.327 121.245 119.914 0.007 0.000 2.694 109 V HA 0.037 4.157 4.120 0.000 0.000 0.306 109 V C 0.214 176.311 176.094 0.004 0.000 1.054 109 V CA 0.482 62.784 62.300 0.004 0.000 1.161 109 V CB 0.260 32.083 31.823 0.000 0.000 0.916 109 V HN 0.606 nan 8.190 nan 0.000 0.490 110 R N 3.442 123.943 120.500 0.002 0.000 2.888 110 R HA 0.675 5.015 4.340 0.000 0.000 0.266 110 R C -0.952 175.349 176.300 0.002 0.000 1.020 110 R CA -0.662 55.439 56.100 0.003 0.000 0.963 110 R CB 2.211 32.510 30.300 -0.002 0.000 1.197 110 R HN 0.715 nan 8.270 nan 0.000 0.481 111 T N -0.254 114.303 114.554 0.004 0.000 2.956 111 T HA 0.230 4.580 4.350 0.000 0.000 0.312 111 T C 0.236 174.939 174.700 0.005 0.000 1.151 111 T CA -0.662 61.441 62.100 0.004 0.000 1.024 111 T CB 1.573 70.443 68.868 0.003 0.000 1.140 111 T HN 0.540 nan 8.240 nan 0.000 0.473 112 K N 1.740 122.142 120.400 0.004 0.000 2.283 112 K HA 0.051 4.371 4.320 0.000 0.000 0.202 112 K C 1.953 178.558 176.600 0.008 0.000 1.048 112 K CA 0.605 56.895 56.287 0.005 0.000 0.948 112 K CB 0.111 32.613 32.500 0.004 0.000 0.742 112 K HN 0.329 nan 8.250 nan 0.000 0.458 113 R N -0.019 120.486 120.500 0.008 0.000 2.280 113 R HA 0.019 4.359 4.340 0.000 0.000 0.207 113 R C 0.404 176.712 176.300 0.013 0.000 1.043 113 R CA 0.511 56.617 56.100 0.009 0.000 1.006 113 R CB 0.267 30.571 30.300 0.006 0.000 0.885 113 R HN 0.041 nan 8.270 nan 0.000 0.467 114 A N 0.396 123.226 122.820 0.015 0.000 3.422 114 A HA 0.383 4.703 4.320 0.000 0.000 0.271 114 A C -2.121 175.478 177.584 0.025 0.000 1.104 114 A CA -0.929 51.123 52.037 0.024 0.000 0.899 114 A CB 0.866 19.883 19.000 0.028 0.000 1.309 114 A HN -0.107 nan 8.150 nan 0.000 0.580 115 P HA -0.264 nan 4.420 nan 0.000 0.218 115 P C 1.821 179.127 177.300 0.010 0.000 1.152 115 P CA 2.354 65.461 63.100 0.011 0.000 0.857 115 P CB 0.210 31.914 31.700 0.008 0.000 0.787 116 S N -1.656 114.056 115.700 0.021 0.000 2.555 116 S HA -0.056 4.414 4.470 0.000 0.000 0.230 116 S C 0.805 175.430 174.600 0.041 0.000 0.978 116 S CA -0.073 58.138 58.200 0.017 0.000 0.934 116 S CB -1.136 62.076 63.200 0.020 0.000 0.766 116 S HN 0.002 nan 8.310 nan 0.000 0.533 117 L N 2.871 124.128 121.223 0.057 0.000 2.407 117 L HA 0.421 4.761 4.340 0.000 0.000 0.282 117 L C -0.885 176.008 176.870 0.038 0.000 1.110 117 L CA 0.079 54.964 54.840 0.075 0.000 0.863 117 L CB 0.671 42.767 42.059 0.061 0.000 1.207 117 L HN 0.127 nan 8.230 nan 0.000 0.454 118 V N 8.027 127.963 119.914 0.038 0.000 2.380 118 V HA 0.385 4.505 4.120 0.000 0.000 0.268 118 V C -2.204 173.903 176.094 0.021 0.000 1.008 118 V CA -1.009 61.291 62.300 0.000 0.000 0.823 118 V CB 0.977 32.767 31.823 -0.055 0.000 1.053 118 V HN 0.678 nan 8.190 nan 0.000 0.446 119 P HA 0.686 nan 4.420 nan 0.000 0.284 119 P C -1.067 176.253 177.300 0.034 0.000 1.258 119 P CA -0.385 62.745 63.100 0.050 0.000 0.824 119 P CB 2.365 34.094 31.700 0.049 0.000 1.038 120 L N 0.537 121.784 121.223 0.040 0.000 2.622 120 L HA 0.458 4.798 4.340 0.000 0.000 0.258 120 L C -0.806 176.082 176.870 0.030 0.000 0.996 120 L CA -1.248 53.618 54.840 0.044 0.000 0.858 120 L CB 2.070 44.173 42.059 0.074 0.000 1.449 120 L HN -0.008 nan 8.230 nan 0.000 0.411 121 V N 2.178 122.110 119.914 0.030 0.000 2.334 121 V HA 0.415 4.535 4.120 0.000 0.000 0.281 121 V C -0.336 175.753 176.094 -0.008 0.000 1.016 121 V CA -0.542 61.762 62.300 0.006 0.000 0.832 121 V CB 1.823 33.653 31.823 0.012 0.000 0.999 121 V HN 0.411 nan 8.190 nan 0.000 0.439 122 V N 4.332 124.206 119.914 -0.066 0.000 2.394 122 V HA 0.406 4.526 4.120 0.000 0.000 0.282 122 V C -0.267 175.747 176.094 -0.133 0.000 1.031 122 V CA -0.762 61.454 62.300 -0.139 0.000 0.881 122 V CB 1.756 33.408 31.823 -0.286 0.000 0.982 122 V HN 0.746 nan 8.190 nan 0.000 0.451 123 D N 3.732 124.073 120.400 -0.100 0.000 2.313 123 D HA 0.264 4.904 4.640 0.000 0.000 0.239 123 D C -0.226 176.066 176.300 -0.013 0.000 1.142 123 D CA -0.034 53.932 54.000 -0.056 0.000 0.847 123 D CB 1.933 42.709 40.800 -0.039 0.000 1.082 123 D HN 0.260 nan 8.370 nan 0.000 0.480 124 V N 4.758 124.669 119.914 -0.005 0.000 2.339 124 V HA 0.070 4.190 4.120 0.000 0.000 0.261 124 V C 1.662 177.716 176.094 -0.066 0.000 1.058 124 V CA -0.221 62.112 62.300 0.055 0.000 0.897 124 V CB 0.564 32.425 31.823 0.063 0.000 1.052 124 V HN 0.461 nan 8.190 nan 0.000 0.480 125 L N 2.574 123.713 121.223 -0.140 0.000 2.179 125 L HA 0.047 4.387 4.340 0.000 0.000 0.208 125 L C 1.262 178.011 176.870 -0.202 0.000 1.096 125 L CA 0.758 55.503 54.840 -0.158 0.000 0.779 125 L CB -0.353 41.621 42.059 -0.141 0.000 0.922 125 L HN 0.548 nan 8.230 nan 0.000 0.443 126 T N 0.979 115.321 114.554 -0.353 0.000 2.869 126 T HA 0.105 4.455 4.350 0.000 0.000 0.295 126 T C 0.415 175.015 174.700 -0.166 0.000 0.987 126 T CA -0.286 61.641 62.100 -0.288 0.000 1.109 126 T CB 0.988 69.587 68.868 -0.448 0.000 0.932 126 T HN 0.275 nan 8.240 nan 0.000 0.518 127 D N 1.599 121.940 120.400 -0.098 0.000 2.623 127 D HA 0.064 4.704 4.640 0.000 0.000 0.252 127 D C -0.177 176.094 176.300 -0.047 0.000 1.294 127 D CA -0.560 53.406 54.000 -0.057 0.000 0.824 127 D CB -0.203 40.572 40.800 -0.042 0.000 1.070 127 D HN 0.389 nan 8.370 nan 0.000 0.487 128 N N 0.869 119.535 118.700 -0.056 0.000 2.617 128 N HA 0.315 5.055 4.740 0.000 0.000 0.263 128 N C -2.322 173.148 175.510 -0.066 0.000 1.074 128 N CA -1.673 51.345 53.050 -0.054 0.000 0.841 128 N CB 1.972 40.437 38.487 -0.037 0.000 1.221 128 N HN -0.324 nan 8.380 nan 0.000 0.529 129 P HA -0.141 nan 4.420 nan 0.000 0.226 129 P C -0.847 176.390 177.300 -0.107 0.000 1.139 129 P CA 1.358 64.322 63.100 -0.227 0.000 0.777 129 P CB 0.073 31.444 31.700 -0.548 0.000 0.757 133 K N 2.099 122.453 120.400 -0.078 0.000 2.339 133 K HA 0.756 5.076 4.320 0.000 0.000 0.264 133 K C -0.896 175.504 176.600 -0.333 0.000 0.986 133 K CA -0.461 55.635 56.287 -0.318 0.000 0.866 133 K CB 0.686 32.768 32.500 -0.697 0.000 1.103 133 K HN 0.731 nan 8.250 nan 0.000 0.441 134 F N 2.066 121.888 119.950 -0.212 0.000 2.410 134 F HA 0.289 4.816 4.527 0.000 0.000 0.334 134 F C 1.268 176.968 175.800 -0.167 0.000 1.134 134 F CA 0.056 57.960 58.000 -0.161 0.000 1.227 134 F CB 1.345 40.283 39.000 -0.103 0.000 1.194 134 F HN 0.854 nan 8.300 nan 0.000 0.571 135 N N -1.016 117.689 118.700 0.009 0.000 2.604 135 N HA 0.354 5.094 4.740 0.000 0.000 0.297 135 N C -0.428 175.107 175.510 0.042 0.000 1.266 135 N CA -0.517 52.526 53.050 -0.011 0.000 0.961 135 N CB 0.535 38.983 38.487 -0.065 0.000 1.166 135 N HN 0.336 nan 8.380 nan 0.000 0.601 136 S N -2.843 112.877 115.700 0.034 0.000 2.588 136 S HA 0.522 4.992 4.470 0.000 0.000 0.245 136 S C 0.608 175.241 174.600 0.055 0.000 1.021 136 S CA -0.302 57.926 58.200 0.047 0.000 1.006 136 S CB -1.367 61.854 63.200 0.036 0.000 0.830 136 S HN 1.216 nan 8.310 nan 0.000 0.468 137 G N 1.677 110.482 108.800 0.010 0.000 2.728 137 G HA2 0.130 4.090 3.960 0.000 0.000 0.686 137 G HA3 0.130 4.090 3.960 0.000 0.000 0.686 137 G C -0.752 174.166 174.900 0.030 0.000 1.337 137 G CA -0.324 44.769 45.100 -0.011 0.000 0.861 137 G HN 1.294 nan 8.290 nan 0.000 0.597 138 H N -0.777 118.357 119.070 0.106 0.000 2.949 138 H HA 0.920 5.476 4.556 0.000 0.000 0.356 138 H C 0.374 175.627 175.328 -0.125 0.000 1.212 138 H CA -0.318 55.752 56.048 0.037 0.000 1.136 138 H CB 0.742 30.523 29.762 0.032 0.000 1.869 138 H HN 1.613 nan 8.280 nan 0.000 0.556 139 A N 0.390 123.268 122.820 0.097 0.000 2.406 139 A HA 0.570 4.890 4.320 0.000 0.000 0.243 139 A C 0.968 178.531 177.584 -0.035 0.000 1.082 139 A CA 0.395 52.370 52.037 -0.104 0.000 0.786 139 A CB -1.073 17.919 19.000 -0.012 0.000 1.029 139 A HN 1.924 nan 8.150 nan 0.000 0.495 140 G N 1.312 110.011 108.800 -0.168 0.000 2.862 140 G HA2 -0.114 3.846 3.960 0.000 0.000 0.686 140 G HA3 -0.114 3.846 3.960 0.000 0.000 0.686 140 G C -0.499 174.225 174.900 -0.293 0.000 1.134 140 G CA -0.307 44.665 45.100 -0.213 0.000 0.791 140 G HN 0.990 nan 8.290 nan 0.000 0.592 141 N N 0.477 118.842 118.700 -0.559 0.000 2.381 141 N HA 0.477 5.217 4.740 0.000 0.000 0.254 141 N C 0.245 175.408 175.510 -0.580 0.000 1.264 141 N CA 0.313 52.950 53.050 -0.689 0.000 0.942 141 N CB 1.326 39.341 38.487 -0.788 0.000 1.190 141 N HN 0.852 nan 8.380 nan 0.000 0.495 142 E N 0.294 120.212 120.200 -0.469 0.000 2.278 142 E HA 0.242 4.592 4.350 0.000 0.000 0.272 142 E C -1.676 174.974 176.600 0.083 0.000 0.890 142 E CA -0.516 55.836 56.400 -0.081 0.000 0.770 142 E CB 1.039 30.718 29.700 -0.036 0.000 1.212 142 E HN 0.342 nan 8.360 nan 0.000 0.415 143 F N 5.369 125.451 119.950 0.221 0.000 2.404 143 F HA 0.592 5.119 4.527 0.000 0.000 0.339 143 F C -1.733 174.131 175.800 0.106 0.000 1.105 143 F CA -0.443 57.686 58.000 0.216 0.000 1.087 143 F CB 0.628 39.768 39.000 0.233 0.000 1.143 143 F HN 0.388 nan 8.300 nan 0.000 0.491 144 L N 6.697 127.425 121.223 -0.824 0.000 2.388 144 L HA 0.550 4.890 4.340 0.000 0.000 0.264 144 L C -1.524 174.859 176.870 -0.811 0.000 0.998 144 L CA -0.684 53.729 54.840 -0.711 0.000 0.817 144 L CB 2.153 43.966 42.059 -0.409 0.000 1.338 144 L HN 0.665 nan 8.230 nan 0.000 0.414 145 F N 1.666 121.228 119.950 -0.647 0.000 2.557 145 F HA 0.602 5.129 4.527 0.000 0.000 0.316 145 F C -0.692 174.959 175.800 -0.250 0.000 1.141 145 F CA -0.849 56.916 58.000 -0.391 0.000 0.922 145 F CB 1.597 40.446 39.000 -0.252 0.000 1.194 145 F HN 0.081 nan 8.300 nan 0.000 0.443 146 V N 8.381 127.843 119.914 -0.753 0.000 2.364 146 V HA 0.001 4.121 4.120 0.000 0.000 0.252 146 V C 1.349 177.135 176.094 -0.513 0.000 1.075 146 V CA 0.236 62.222 62.300 -0.522 0.000 1.033 146 V CB 0.299 31.874 31.823 -0.413 0.000 1.116 146 V HN 0.972 nan 8.190 nan 0.000 0.488 147 L N 3.188 124.316 121.223 -0.158 0.000 2.056 147 L HA 0.056 4.396 4.340 0.000 0.000 0.207 147 L C 0.937 177.796 176.870 -0.020 0.000 1.078 147 L CA 1.674 56.543 54.840 0.048 0.000 0.749 147 L CB 0.386 42.501 42.059 0.095 0.000 0.901 147 L HN 0.663 nan 8.230 nan 0.000 0.433 148 E N -2.317 117.844 120.200 -0.064 0.000 2.366 148 E HA 0.460 4.810 4.350 0.000 0.000 0.278 148 E C -0.266 176.294 176.600 -0.066 0.000 0.923 148 E CA -0.053 56.317 56.400 -0.051 0.000 0.761 148 E CB 1.996 31.680 29.700 -0.026 0.000 1.231 148 E HN 0.267 nan 8.360 nan 0.000 0.443 149 G N 1.923 110.692 108.800 -0.052 0.000 2.645 149 G HA2 -0.281 3.679 3.960 0.000 0.000 0.239 149 G HA3 -0.281 3.679 3.960 0.000 0.000 0.239 149 G C -0.549 174.319 174.900 -0.052 0.000 1.331 149 G CA 0.161 45.235 45.100 -0.044 0.000 0.890 149 G HN 0.622 nan 8.290 nan 0.000 0.572 150 E N -1.056 119.125 120.200 -0.031 0.000 2.222 150 E HA 0.663 5.013 4.350 0.000 0.000 0.267 150 E C -0.997 175.607 176.600 0.007 0.000 0.884 150 E CA -0.952 55.436 56.400 -0.019 0.000 0.764 150 E CB 1.343 31.044 29.700 0.001 0.000 1.169 150 E HN 0.529 nan 8.360 nan 0.000 0.413 151 I N 2.736 123.316 120.570 0.016 0.000 2.530 151 I HA 0.242 4.412 4.170 0.000 0.000 0.297 151 I C -0.749 175.457 176.117 0.148 0.000 1.011 151 I CA -0.522 60.827 61.300 0.082 0.000 1.107 151 I CB 1.807 39.832 38.000 0.043 0.000 1.285 151 I HN 0.562 nan 8.210 nan 0.000 0.436 152 H N 6.291 125.442 119.070 0.135 0.000 2.519 152 H HA 0.616 5.172 4.556 0.000 0.000 0.316 152 H C -0.840 174.612 175.328 0.207 0.000 1.065 152 H CA -0.541 55.589 56.048 0.136 0.000 1.264 152 H CB 1.077 30.893 29.762 0.090 0.000 1.413 152 H HN 0.557 nan 8.280 nan 0.000 0.465 153 M N 5.117 124.762 119.600 0.075 0.000 2.364 153 M HA 0.416 4.896 4.480 0.000 0.000 0.334 153 M C -1.549 174.830 176.300 0.131 0.000 1.107 153 M CA -0.563 54.833 55.300 0.160 0.000 0.988 153 M CB 0.794 33.570 32.600 0.293 0.000 1.673 153 M HN 0.574 nan 8.290 nan 0.000 0.441 154 K N 4.503 124.910 120.400 0.012 0.000 2.427 154 K HA 0.636 4.956 4.320 0.000 0.000 0.252 154 K C -1.894 174.768 176.600 0.104 0.000 0.931 154 K CA -0.560 55.758 56.287 0.052 0.000 0.793 154 K CB 2.295 34.799 32.500 0.007 0.000 1.211 154 K HN 0.791 nan 8.250 nan 0.000 0.426 155 W N 0.538 121.897 121.300 0.098 0.000 3.025 155 W HA 0.664 5.324 4.660 0.000 0.000 0.343 155 W C -0.112 176.568 176.519 0.269 0.000 1.246 155 W CA -0.145 57.314 57.345 0.190 0.000 1.178 155 W CB 0.206 29.695 29.460 0.048 0.000 1.463 155 W HN 0.872 nan 8.180 nan 0.000 0.578 156 G N 1.225 110.289 108.800 0.440 0.000 2.503 156 G HA2 -0.174 3.786 3.960 0.000 0.000 0.235 156 G HA3 -0.174 3.786 3.960 0.000 0.000 0.235 156 G C -0.988 173.940 174.900 0.047 0.000 1.179 156 G CA 0.144 45.354 45.100 0.184 0.000 0.944 156 G HN 1.094 nan 8.290 nan 0.000 0.580 157 D N 1.191 121.542 120.400 -0.081 0.000 2.348 157 D HA 0.446 5.086 4.640 0.000 0.000 0.253 157 D C 1.895 177.959 176.300 -0.392 0.000 1.161 157 D CA 0.492 54.378 54.000 -0.189 0.000 0.876 157 D CB 0.879 41.597 40.800 -0.135 0.000 1.160 157 D HN 0.680 nan 8.370 nan 0.000 0.459 158 K N 3.402 123.405 120.400 -0.661 0.000 2.211 158 K HA -0.176 4.144 4.320 0.000 0.000 0.204 158 K C 0.754 177.076 176.600 -0.464 0.000 1.047 158 K CA 0.942 56.620 56.287 -1.016 0.000 0.935 158 K CB 0.010 31.953 32.500 -0.928 0.000 0.728 158 K HN 0.404 nan 8.250 nan 0.000 0.452 159 E N 1.520 121.547 120.200 -0.288 0.000 2.028 159 E HA -0.125 4.225 4.350 0.000 0.000 0.190 159 E C 0.483 177.002 176.600 -0.134 0.000 0.984 159 E CA 0.924 57.222 56.400 -0.171 0.000 0.800 159 E CB -0.265 29.359 29.700 -0.127 0.000 0.758 159 E HN 0.487 nan 8.360 nan 0.000 0.448 160 N N 1.350 119.968 118.700 -0.136 0.000 2.841 160 N HA 0.158 4.898 4.740 0.000 0.000 0.257 160 N C -2.691 172.742 175.510 -0.129 0.000 1.396 160 N CA -1.252 51.734 53.050 -0.106 0.000 0.823 160 N CB 1.271 39.707 38.487 -0.086 0.000 1.162 160 N HN -0.086 nan 8.380 nan 0.000 0.503 161 P HA 0.278 nan 4.420 nan 0.000 0.282 161 P C -0.803 176.347 177.300 -0.250 0.000 1.259 161 P CA -0.497 62.525 63.100 -0.131 0.000 0.826 161 P CB 1.560 33.310 31.700 0.083 0.000 1.064 162 K N 1.460 121.528 120.400 -0.552 0.000 2.107 162 K HA 0.388 4.708 4.320 0.000 0.000 0.251 162 K C 0.305 176.431 176.600 -0.789 0.000 1.012 162 K CA -0.141 55.624 56.287 -0.870 0.000 0.920 162 K CB 0.762 32.215 32.500 -1.745 0.000 1.033 162 K HN 0.542 nan 8.250 nan 0.000 0.478 163 E N -0.728 119.136 120.200 -0.561 0.000 2.412 163 E HA 0.653 5.003 4.350 0.000 0.000 0.279 163 E C -1.628 174.935 176.600 -0.063 0.000 0.984 163 E CA -0.962 55.309 56.400 -0.216 0.000 0.788 163 E CB 2.342 32.011 29.700 -0.052 0.000 1.277 163 E HN 0.591 nan 8.360 nan 0.000 0.455 164 A N 1.936 124.729 122.820 -0.046 0.000 2.555 164 A HA 0.495 4.815 4.320 0.000 0.000 0.297 164 A C -1.728 175.758 177.584 -0.163 0.000 1.060 164 A CA -0.608 51.425 52.037 -0.007 0.000 0.710 164 A CB 0.971 20.098 19.000 0.212 0.000 1.282 164 A HN 0.485 nan 8.150 nan 0.000 0.399 165 L N 2.727 123.876 121.223 -0.123 0.000 2.265 165 L HA 0.490 4.830 4.340 0.000 0.000 0.288 165 L C -0.920 175.940 176.870 -0.017 0.000 1.058 165 L CA -0.364 54.428 54.840 -0.081 0.000 0.809 165 L CB 0.952 43.003 42.059 -0.014 0.000 1.179 165 L HN 0.629 nan 8.230 nan 0.000 0.429 166 L N 6.676 127.897 121.223 -0.004 0.000 2.333 166 L HA 0.558 4.898 4.340 0.000 0.000 0.280 166 L C -2.179 174.664 176.870 -0.045 0.000 1.004 166 L CA -1.837 52.991 54.840 -0.020 0.000 0.820 166 L CB 1.976 44.022 42.059 -0.023 0.000 1.247 166 L HN 0.379 nan 8.230 nan 0.000 0.416 167 P HA 0.152 nan 4.420 nan 0.000 0.278 167 P C -0.549 176.673 177.300 -0.130 0.000 1.266 167 P CA -0.431 62.627 63.100 -0.070 0.000 0.807 167 P CB 0.730 32.401 31.700 -0.049 0.000 1.094 168 T N 0.335 114.813 114.554 -0.126 0.000 2.908 168 T HA 0.320 4.670 4.350 0.000 0.000 0.301 168 T C 1.395 175.956 174.700 -0.232 0.000 1.019 168 T CA 1.419 63.409 62.100 -0.183 0.000 1.152 168 T CB -0.519 68.284 68.868 -0.108 0.000 0.966 168 T HN 0.846 nan 8.240 nan 0.000 0.540 169 G N 1.550 110.070 108.800 -0.466 0.000 2.213 169 G HA2 -0.071 3.889 3.960 0.000 0.000 0.236 169 G HA3 -0.071 3.889 3.960 0.000 0.000 0.236 169 G C 0.317 174.959 174.900 -0.431 0.000 0.991 169 G CA -0.072 44.748 45.100 -0.466 0.000 0.629 169 G HN 1.181 nan 8.290 nan 0.000 0.517 170 A N 0.139 122.735 122.820 -0.373 0.000 2.366 170 A HA 0.785 5.105 4.320 0.000 0.000 0.249 170 A C 0.781 178.215 177.584 -0.250 0.000 1.084 170 A CA 1.121 53.033 52.037 -0.209 0.000 0.794 170 A CB 0.569 19.482 19.000 -0.146 0.000 1.034 170 A HN 2.018 nan 8.150 nan 0.000 0.491 171 S N 1.143 116.811 115.700 -0.052 0.000 2.599 171 S HA 0.884 5.354 4.470 0.000 0.000 0.287 171 S C -0.504 174.095 174.600 -0.001 0.000 1.105 171 S CA -0.681 57.517 58.200 -0.003 0.000 0.899 171 S CB 1.674 65.057 63.200 0.305 0.000 1.100 171 S HN 1.263 nan 8.310 nan 0.000 0.482 172 M N 0.575 120.145 119.600 -0.051 0.000 2.721 172 M HA 0.674 5.154 4.480 0.000 0.000 0.271 172 M C -2.133 174.251 176.300 0.140 0.000 1.259 172 M CA -0.677 54.636 55.300 0.021 0.000 0.835 172 M CB 1.084 33.648 32.600 -0.060 0.000 1.689 172 M HN 0.834 nan 8.290 nan 0.000 0.470 173 F N 1.098 121.035 119.950 -0.022 0.000 2.539 173 F HA 0.750 5.277 4.527 0.000 0.000 0.318 173 F C -1.916 173.814 175.800 -0.117 0.000 1.135 173 F CA -0.638 57.380 58.000 0.031 0.000 0.915 173 F CB 1.690 40.752 39.000 0.104 0.000 1.176 173 F HN 0.398 nan 8.300 nan 0.000 0.440 174 V N 5.683 125.173 119.914 -0.707 0.000 2.376 174 V HA 0.257 4.377 4.120 0.000 0.000 0.287 174 V C -0.064 175.497 176.094 -0.889 0.000 1.015 174 V CA -0.853 61.040 62.300 -0.679 0.000 0.834 174 V CB 1.284 32.714 31.823 -0.655 0.000 1.001 174 V HN 0.820 nan 8.190 nan 0.000 0.428 175 E N 3.447 123.294 120.200 -0.588 0.000 2.415 175 E HA 0.091 4.441 4.350 0.000 0.000 0.262 175 E C 0.341 176.753 176.600 -0.315 0.000 1.038 175 E CA -0.311 55.867 56.400 -0.369 0.000 0.921 175 E CB 0.701 30.407 29.700 0.011 0.000 0.950 175 E HN 0.866 nan 8.360 nan 0.000 0.438 176 E N 3.834 123.851 120.200 -0.305 0.000 2.452 176 E HA -0.147 4.203 4.350 0.000 0.000 0.261 176 E C -0.300 176.114 176.600 -0.310 0.000 0.987 176 E CA -0.059 56.112 56.400 -0.381 0.000 0.926 176 E CB 0.349 29.768 29.700 -0.468 0.000 0.934 176 E HN 0.690 nan 8.360 nan 0.000 0.452 177 H N -0.996 118.022 119.070 -0.087 0.000 4.059 177 H HA -0.148 4.408 4.556 0.000 0.000 0.139 177 H C -0.346 174.977 175.328 -0.007 0.000 0.756 177 H CA 0.892 56.919 56.048 -0.035 0.000 1.257 177 H CB -1.633 28.127 29.762 -0.004 0.000 0.775 177 H HN 0.411 nan 8.280 nan 0.000 0.511 178 V N 5.382 125.336 119.914 0.066 0.000 2.415 178 V HA 0.147 4.267 4.120 0.000 0.000 0.267 178 V C -1.431 174.808 176.094 0.242 0.000 1.042 178 V CA -0.690 61.689 62.300 0.132 0.000 1.000 178 V CB 1.187 33.054 31.823 0.074 0.000 1.015 178 V HN 0.047 nan 8.190 nan 0.000 0.478 179 P HA 0.226 nan 4.420 nan 0.000 0.272 179 P C -0.861 176.690 177.300 0.418 0.000 1.223 179 P CA 0.295 63.555 63.100 0.267 0.000 0.784 179 P CB 0.728 32.580 31.700 0.254 0.000 0.923 180 H N -0.705 118.412 119.070 0.078 0.000 3.014 180 H HA 0.783 5.339 4.556 0.000 0.000 0.337 180 H C -1.852 173.125 175.328 -0.585 0.000 1.320 180 H CA -1.213 54.679 56.048 -0.260 0.000 1.128 180 H CB 1.111 30.719 29.762 -0.257 0.000 1.862 180 H HN 0.614 nan 8.280 nan 0.000 0.536 181 A N 1.168 123.477 122.820 -0.852 0.000 2.549 181 A HA 0.673 4.993 4.320 0.000 0.000 0.297 181 A C -2.069 175.233 177.584 -0.470 0.000 1.061 181 A CA -0.677 50.995 52.037 -0.607 0.000 0.690 181 A CB 1.613 20.098 19.000 -0.859 0.000 1.287 181 A HN 0.368 nan 8.150 nan 0.000 0.402 182 F N 0.551 120.689 119.950 0.314 0.000 2.565 182 F HA 0.776 5.303 4.527 0.000 0.000 0.313 182 F C 0.667 176.603 175.800 0.226 0.000 1.091 182 F CA 0.012 58.180 58.000 0.280 0.000 0.915 182 F CB 2.921 42.087 39.000 0.276 0.000 1.208 182 F HN 0.766 nan 8.300 nan 0.000 0.453 183 T N -0.615 114.129 114.554 0.316 0.000 2.864 183 T HA 0.878 5.228 4.350 0.000 0.000 0.299 183 T C -0.752 174.022 174.700 0.125 0.000 1.166 183 T CA -0.957 61.202 62.100 0.098 0.000 1.007 183 T CB 1.583 70.472 68.868 0.036 0.000 1.219 183 T HN 0.835 nan 8.240 nan 0.000 0.506 184 A N 1.131 123.973 122.820 0.037 0.000 2.304 184 A HA 0.803 5.123 4.320 0.000 0.000 0.271 184 A C 0.942 178.563 177.584 0.061 0.000 1.091 184 A CA -0.324 51.737 52.037 0.041 0.000 0.812 184 A CB -0.424 18.573 19.000 -0.004 0.000 1.056 184 A HN 1.738 nan 8.150 nan 0.000 0.489 185 A N 1.126 123.989 122.820 0.072 0.000 2.565 185 A HA 0.370 4.690 4.320 0.000 0.000 0.237 185 A C 0.661 178.267 177.584 0.035 0.000 1.053 185 A CA 0.073 52.160 52.037 0.084 0.000 0.755 185 A CB -0.271 18.770 19.000 0.069 0.000 0.980 185 A HN 0.883 nan 8.150 nan 0.000 0.506 186 K N 1.734 122.147 120.400 0.022 0.000 2.441 186 K HA 0.224 4.544 4.320 0.000 0.000 0.273 186 K C 1.302 177.901 176.600 -0.002 0.000 1.090 186 K CA 1.752 58.035 56.287 -0.006 0.000 1.158 186 K CB -0.712 31.779 32.500 -0.015 0.000 0.847 186 K HN 1.856 nan 8.250 nan 0.000 0.483 187 G N 2.422 111.216 108.800 -0.010 0.000 2.241 187 G HA2 -0.350 3.610 3.960 0.000 0.000 0.244 187 G HA3 -0.350 3.610 3.960 0.000 0.000 0.244 187 G C 0.842 175.738 174.900 -0.008 0.000 0.998 187 G CA 0.744 45.838 45.100 -0.009 0.000 0.621 187 G HN 0.875 nan 8.290 nan 0.000 0.519 188 T N -1.051 113.499 114.554 -0.006 0.000 3.118 188 T HA 0.399 4.749 4.350 0.000 0.000 0.260 188 T C 2.715 177.406 174.700 -0.015 0.000 1.139 188 T CA 1.813 63.908 62.100 -0.007 0.000 1.085 188 T CB 0.050 68.916 68.868 -0.003 0.000 0.934 188 T HN 2.355 nan 8.240 nan 0.000 0.518 189 G N 1.474 110.262 108.800 -0.020 0.000 4.526 189 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 189 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 189 G C 0.349 175.226 174.900 -0.037 0.000 1.428 189 G CA 0.576 45.660 45.100 -0.027 0.000 0.928 189 G HN 1.772 nan 8.290 nan 0.000 0.639 190 S N -0.722 114.959 115.700 -0.032 0.000 2.615 190 S HA 0.983 5.453 4.470 0.000 0.000 0.269 190 S C -0.553 174.028 174.600 -0.032 0.000 1.161 190 S CA 0.435 58.612 58.200 -0.039 0.000 0.817 190 S CB 1.657 64.832 63.200 -0.041 0.000 1.131 190 S HN 2.442 nan 8.310 nan 0.000 0.467 191 A N 0.752 123.550 122.820 -0.037 0.000 2.569 191 A HA 0.908 5.228 4.320 0.000 0.000 0.290 191 A C -1.490 176.060 177.584 -0.057 0.000 1.136 191 A CA -0.916 51.094 52.037 -0.044 0.000 0.710 191 A CB 1.592 20.568 19.000 -0.040 0.000 1.303 191 A HN 0.757 nan 8.150 nan 0.000 0.413 192 K N 0.415 120.771 120.400 -0.073 0.000 2.427 192 K HA 0.685 5.005 4.320 0.000 0.000 0.252 192 K C -1.687 174.842 176.600 -0.119 0.000 0.931 192 K CA -0.359 55.880 56.287 -0.081 0.000 0.793 192 K CB 2.127 34.599 32.500 -0.046 0.000 1.211 192 K HN 0.579 nan 8.250 nan 0.000 0.426 193 L N 3.335 124.467 121.223 -0.151 0.000 2.341 193 L HA 0.583 4.923 4.340 0.000 0.000 0.267 193 L C -0.416 176.390 176.870 -0.107 0.000 1.009 193 L CA -1.012 53.711 54.840 -0.195 0.000 0.819 193 L CB 1.882 43.723 42.059 -0.364 0.000 1.323 193 L HN 0.462 nan 8.230 nan 0.000 0.425 194 I N 1.960 122.499 120.570 -0.052 0.000 2.339 194 I HA 0.544 4.714 4.170 0.000 0.000 0.290 194 I C -0.182 175.896 176.117 -0.065 0.000 0.994 194 I CA -0.304 60.998 61.300 0.003 0.000 1.191 194 I CB 1.742 39.799 38.000 0.095 0.000 1.343 194 I HN 0.634 nan 8.210 nan 0.000 0.458 195 A N 6.672 129.469 122.820 -0.039 0.000 2.343 195 A HA 0.785 5.105 4.320 0.000 0.000 0.316 195 A C -1.005 176.621 177.584 0.069 0.000 1.104 195 A CA -0.455 51.562 52.037 -0.035 0.000 0.768 195 A CB 1.562 20.528 19.000 -0.057 0.000 1.213 195 A HN 0.415 nan 8.150 nan 0.000 0.456 196 V N 4.212 124.224 119.914 0.163 0.000 2.380 196 V HA 0.272 4.392 4.120 0.000 0.000 0.286 196 V C -0.555 175.725 176.094 0.309 0.000 1.015 196 V CA -1.012 61.431 62.300 0.238 0.000 0.834 196 V CB 1.290 33.306 31.823 0.322 0.000 1.009 196 V HN 0.880 nan 8.190 nan 0.000 0.428 197 N N 5.133 123.941 118.700 0.179 0.000 2.472 197 N HA 0.651 5.391 4.740 0.000 0.000 0.277 197 N C -0.636 174.999 175.510 0.208 0.000 1.081 197 N CA 0.067 53.180 53.050 0.105 0.000 0.973 197 N CB 2.056 40.513 38.487 -0.050 0.000 1.105 197 N HN 0.663 nan 8.380 nan 0.000 0.470 198 F N 0.000 119.966 119.950 0.027 0.000 2.286 198 F HA 0.000 4.527 4.527 0.000 0.000 0.279 198 F CA 0.000 58.017 58.000 0.028 0.000 1.383 198 F CB 0.000 39.025 39.000 0.042 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574