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 2otj_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWENPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.618 177.584 0.056 0.000 1.274 1 A CA 0.000 52.063 52.037 0.043 0.000 0.836 1 A CB 0.000 19.028 19.000 0.047 0.000 0.831 2 R N 0.991 121.532 120.500 0.068 0.000 2.585 2 R HA 0.303 4.643 4.340 0.000 0.000 0.275 2 R C 0.877 177.256 176.300 0.133 0.000 1.018 2 R CA 0.836 56.978 56.100 0.070 0.000 1.072 2 R CB 0.331 30.652 30.300 0.034 0.000 0.953 2 R HN 0.912 nan 8.270 nan 0.000 0.419 3 S N 1.760 117.533 115.700 0.121 0.000 2.603 3 S HA 0.203 4.673 4.470 0.000 0.000 0.268 3 S C 1.300 175.999 174.600 0.165 0.000 1.317 3 S CA -0.328 57.949 58.200 0.127 0.000 1.012 3 S CB 1.750 65.078 63.200 0.213 0.000 0.926 3 S HN 0.675 nan 8.310 nan 0.000 0.539 4 A N 1.253 124.056 122.820 -0.028 0.000 1.933 4 A HA -0.003 4.317 4.320 0.000 0.000 0.218 4 A C 1.781 179.419 177.584 0.090 0.000 1.175 4 A CA 1.350 53.368 52.037 -0.030 0.000 0.628 4 A CB -1.392 17.437 19.000 -0.285 0.000 0.814 4 A HN 0.942 nan 8.150 nan 0.000 0.444 5 Y N 1.121 121.513 120.300 0.154 0.000 2.128 5 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 5 Y C 3.096 179.060 175.900 0.107 0.000 1.154 5 Y CA 1.506 59.672 58.100 0.109 0.000 1.149 5 Y CB -0.500 37.996 38.460 0.060 0.000 0.976 5 Y HN 0.496 nan 8.280 nan 0.000 0.505 6 S N -0.374 115.464 115.700 0.230 0.000 2.441 6 S HA -0.291 4.179 4.470 0.000 0.000 0.242 6 S C 1.526 176.097 174.600 -0.048 0.000 1.018 6 S CA 1.538 59.763 58.200 0.040 0.000 0.988 6 S CB -1.000 62.151 63.200 -0.083 0.000 0.778 6 S HN 0.536 nan 8.310 nan 0.000 0.498 7 Y N 1.264 121.610 120.300 0.076 0.000 2.337 7 Y HA 0.275 4.825 4.550 0.000 0.000 0.293 7 Y C 2.273 178.231 175.900 0.098 0.000 1.123 7 Y CA 0.631 58.769 58.100 0.063 0.000 1.201 7 Y CB -0.310 38.170 38.460 0.033 0.000 1.011 7 Y HN 0.259 nan 8.280 nan 0.000 0.545 8 I N -0.348 120.390 120.570 0.280 0.000 2.202 8 I HA -0.280 3.890 4.170 0.000 0.000 0.242 8 I C 2.601 178.900 176.117 0.302 0.000 1.091 8 I CA 1.329 62.800 61.300 0.285 0.000 1.368 8 I CB -0.407 37.742 38.000 0.249 0.000 1.058 8 I HN 0.070 nan 8.210 nan 0.000 0.410 9 R N 1.165 121.783 120.500 0.197 0.000 2.094 9 R HA -0.252 4.088 4.340 0.000 0.000 0.239 9 R C 2.181 178.572 176.300 0.153 0.000 1.137 9 R CA 2.216 58.407 56.100 0.150 0.000 0.943 9 R CB -0.399 29.945 30.300 0.073 0.000 0.850 9 R HN 0.321 nan 8.270 nan 0.000 0.433 10 D N -0.484 119.965 120.400 0.083 0.000 2.182 10 D HA -0.158 4.482 4.640 0.000 0.000 0.201 10 D C 1.547 177.884 176.300 0.060 0.000 0.986 10 D CA 1.332 55.355 54.000 0.039 0.000 0.847 10 D CB 0.112 40.886 40.800 -0.043 0.000 0.942 10 D HN 0.464 nan 8.370 nan 0.000 0.467 11 A N -0.117 122.760 122.820 0.095 0.000 1.897 11 A HA -0.146 4.174 4.320 0.000 0.000 0.215 11 A C 1.824 179.367 177.584 -0.068 0.000 1.181 11 A CA 0.704 52.746 52.037 0.008 0.000 0.620 11 A CB -1.174 17.832 19.000 0.009 0.000 0.821 11 A HN 0.304 nan 8.150 nan 0.000 0.443 12 W N 0.773 122.092 121.300 0.032 0.000 2.961 12 W HA 0.074 4.734 4.660 -0.000 0.000 0.240 12 W C 1.880 178.417 176.519 0.030 0.000 1.305 12 W CA 0.829 58.195 57.345 0.035 0.000 1.465 12 W CB 0.021 29.501 29.460 0.033 0.000 1.135 12 W HN 0.481 nan 8.180 nan 0.000 0.688 13 E N -0.217 120.078 120.200 0.157 0.000 2.208 13 E HA -0.084 4.266 4.350 0.000 0.000 0.193 13 E C 0.330 176.967 176.600 0.061 0.000 0.988 13 E CA 0.702 57.165 56.400 0.105 0.000 0.828 13 E CB -0.086 29.652 29.700 0.064 0.000 0.763 13 E HN 0.180 nan 8.360 nan 0.000 0.478 14 N N 0.773 119.478 118.700 0.009 0.000 2.790 14 N HA 0.095 4.835 4.740 0.000 0.000 0.256 14 N C -2.304 173.143 175.510 -0.105 0.000 1.409 14 N CA -0.801 52.233 53.050 -0.027 0.000 0.799 14 N CB 1.412 39.882 38.487 -0.029 0.000 1.170 14 N HN 0.047 nan 8.380 nan 0.000 0.507 15 P HA -0.029 nan 4.420 nan 0.000 0.236 15 P C 1.090 178.277 177.300 -0.188 0.000 1.172 15 P CA 0.697 63.621 63.100 -0.293 0.000 0.759 15 P CB 0.251 31.803 31.700 -0.248 0.000 0.843 16 G N -1.144 107.597 108.800 -0.099 0.000 2.796 16 G HA2 0.025 3.985 3.960 0.000 0.000 0.210 16 G HA3 0.025 3.985 3.960 0.000 0.000 0.210 16 G C 0.327 175.183 174.900 -0.073 0.000 1.146 16 G CA 0.015 45.077 45.100 -0.064 0.000 0.779 16 G HN 0.206 nan 8.290 nan 0.000 0.535 17 D N -0.336 120.014 120.400 -0.084 0.000 2.440 17 D HA 0.497 5.137 4.640 0.000 0.000 0.258 17 D C 1.068 177.311 176.300 -0.095 0.000 1.092 17 D CA 0.577 54.532 54.000 -0.075 0.000 1.016 17 D CB 1.290 42.057 40.800 -0.055 0.000 1.141 17 D HN 0.287 nan 8.370 nan 0.000 0.552 18 G N 0.197 108.950 108.800 -0.077 0.000 2.601 18 G HA2 -0.320 3.640 3.960 0.000 0.000 0.261 18 G HA3 -0.320 3.640 3.960 0.000 0.000 0.261 18 G C 0.698 175.545 174.900 -0.087 0.000 1.289 18 G CA 0.395 45.450 45.100 -0.075 0.000 0.920 18 G HN 0.533 nan 8.290 nan 0.000 0.571 19 Q N -0.889 118.864 119.800 -0.079 0.000 2.119 19 Q HA 0.008 4.348 4.340 0.000 0.000 0.201 19 Q C 2.790 178.729 176.000 -0.103 0.000 0.972 19 Q CA 1.395 57.153 55.803 -0.075 0.000 0.847 19 Q CB -0.116 28.592 28.738 -0.051 0.000 0.903 19 Q HN 0.513 nan 8.270 nan 0.000 0.433 20 L N 1.137 122.268 121.223 -0.153 0.000 2.081 20 L HA -0.187 4.153 4.340 0.000 0.000 0.212 20 L C 2.158 178.891 176.870 -0.229 0.000 1.080 20 L CA 2.028 56.715 54.840 -0.255 0.000 0.754 20 L CB -0.834 40.956 42.059 -0.448 0.000 0.893 20 L HN 0.140 nan 8.230 nan 0.000 0.433 21 A N -0.968 121.749 122.820 -0.172 0.000 1.877 21 A HA -0.275 4.045 4.320 0.000 0.000 0.216 21 A C 2.350 179.900 177.584 -0.056 0.000 1.186 21 A CA 1.883 53.850 52.037 -0.117 0.000 0.620 21 A CB -0.687 18.253 19.000 -0.101 0.000 0.822 21 A HN 0.596 nan 8.150 nan 0.000 0.443 22 E N -0.460 119.702 120.200 -0.063 0.000 2.072 22 E HA -0.095 4.255 4.350 0.000 0.000 0.191 22 E C 1.988 178.613 176.600 0.042 0.000 0.985 22 E CA 0.653 57.046 56.400 -0.012 0.000 0.801 22 E CB -0.174 29.491 29.700 -0.059 0.000 0.750 22 E HN 0.596 nan 8.360 nan 0.000 0.452 23 L N 0.752 121.954 121.223 -0.035 0.000 2.013 23 L HA -0.280 4.060 4.340 0.000 0.000 0.212 23 L C 2.710 179.503 176.870 -0.128 0.000 1.073 23 L CA 1.275 56.078 54.840 -0.062 0.000 0.753 23 L CB -0.312 41.703 42.059 -0.072 0.000 0.890 23 L HN 0.274 nan 8.230 nan 0.000 0.432 24 Q N -1.302 118.407 119.800 -0.151 0.000 2.050 24 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 24 Q C 1.840 177.727 176.000 -0.189 0.000 0.980 24 Q CA 1.868 57.527 55.803 -0.240 0.000 0.840 24 Q CB -0.621 28.011 28.738 -0.175 0.000 0.898 24 Q HN 0.625 nan 8.270 nan 0.000 0.424 25 W N 1.927 123.103 121.300 -0.208 0.000 2.364 25 W HA -0.211 4.449 4.660 -0.000 0.000 0.281 25 W C 1.852 178.265 176.519 -0.176 0.000 1.219 25 W CA 1.633 58.884 57.345 -0.157 0.000 1.220 25 W CB 0.173 29.568 29.460 -0.109 0.000 1.127 25 W HN 0.223 nan 8.180 nan 0.000 0.556 26 Q N -0.543 119.225 119.800 -0.053 0.000 2.061 26 Q HA -0.060 4.280 4.340 0.000 0.000 0.195 26 Q C 2.373 178.145 176.000 -0.380 0.000 0.967 26 Q CA 1.077 56.759 55.803 -0.201 0.000 0.829 26 Q CB -0.402 28.327 28.738 -0.015 0.000 0.900 26 Q HN 0.211 nan 8.270 nan 0.000 0.450 27 R N 0.925 121.145 120.500 -0.466 0.000 2.094 27 R HA -0.196 4.144 4.340 0.000 0.000 0.239 27 R C 2.261 177.914 176.300 -1.078 0.000 1.137 27 R CA 1.710 57.342 56.100 -0.780 0.000 0.943 27 R CB -0.261 29.386 30.300 -1.090 0.000 0.850 27 R HN 0.355 nan 8.270 nan 0.000 0.433 28 Q N 0.359 119.520 119.800 -1.064 0.000 2.248 28 Q HA -0.246 4.094 4.340 0.000 0.000 0.208 28 Q C 2.102 177.884 176.000 -0.363 0.000 0.984 28 Q CA 1.476 56.797 55.803 -0.805 0.000 0.875 28 Q CB -0.079 28.360 28.738 -0.500 0.000 0.910 28 Q HN 0.507 nan 8.270 nan 0.000 0.433 29 Q N 0.385 119.956 119.800 -0.382 0.000 2.079 29 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 29 Q C 1.707 177.630 176.000 -0.127 0.000 0.974 29 Q CA 1.197 56.851 55.803 -0.250 0.000 0.840 29 Q CB 0.053 28.586 28.738 -0.342 0.000 0.898 29 Q HN 0.464 nan 8.270 nan 0.000 0.430 30 E N -0.457 119.654 120.200 -0.148 0.000 2.112 30 E HA -0.142 4.208 4.350 0.000 0.000 0.190 30 E C 1.672 178.356 176.600 0.140 0.000 0.979 30 E CA 0.547 56.940 56.400 -0.011 0.000 0.814 30 E CB 0.027 29.723 29.700 -0.007 0.000 0.762 30 E HN 0.387 nan 8.360 nan 0.000 0.460 31 W N 1.438 122.632 121.300 -0.177 0.000 2.354 31 W HA -0.079 4.581 4.660 -0.000 0.000 0.315 31 W C 2.160 178.727 176.519 0.080 0.000 1.206 31 W CA 0.662 57.891 57.345 -0.194 0.000 1.290 31 W CB -0.886 28.139 29.460 -0.725 0.000 1.152 31 W HN 0.018 nan 8.180 nan 0.000 0.489 32 R N -0.053 120.682 120.500 0.392 0.000 2.170 32 R HA -0.155 4.185 4.340 0.000 0.000 0.242 32 R C 1.306 177.739 176.300 0.222 0.000 1.145 32 R CA 1.348 57.680 56.100 0.387 0.000 0.984 32 R CB -0.495 29.968 30.300 0.270 0.000 0.869 32 R HN 0.123 nan 8.270 nan 0.000 0.455 33 N N 0.535 119.330 118.700 0.158 0.000 2.322 33 N HA 0.025 4.765 4.740 0.000 0.000 0.194 33 N C -0.216 175.357 175.510 0.104 0.000 1.126 33 N CA 0.400 53.511 53.050 0.102 0.000 0.845 33 N CB 0.436 38.959 38.487 0.061 0.000 0.976 33 N HN 0.369 nan 8.380 nan 0.000 0.475 34 E N -0.602 119.684 120.200 0.142 0.000 2.302 34 E HA 0.485 4.835 4.350 0.000 0.000 0.255 34 E C 0.702 177.362 176.600 0.100 0.000 1.099 34 E CA -0.890 55.575 56.400 0.108 0.000 0.929 34 E CB 0.869 30.628 29.700 0.098 0.000 1.203 34 E HN 0.057 nan 8.360 nan 0.000 0.459 35 G N -0.503 108.335 108.800 0.065 0.000 2.553 35 G HA2 0.251 4.211 3.960 0.000 0.000 0.278 35 G HA3 0.251 4.211 3.960 0.000 0.000 0.278 35 G C 0.577 175.512 174.900 0.057 0.000 1.349 35 G CA 0.273 45.402 45.100 0.048 0.000 1.037 35 G HN 0.495 nan 8.290 nan 0.000 0.508 36 A N -1.821 121.016 122.820 0.028 0.000 1.970 36 A HA 0.378 4.698 4.320 0.000 0.000 0.216 36 A C 0.654 178.249 177.584 0.019 0.000 1.170 36 A CA 1.046 53.095 52.037 0.020 0.000 0.645 36 A CB 0.008 19.006 19.000 -0.003 0.000 0.816 36 A HN 0.649 nan 8.150 nan 0.000 0.447 37 V N 1.644 121.561 119.914 0.004 0.000 2.462 37 V HA 0.338 4.458 4.120 0.000 0.000 0.288 37 V C -1.511 174.591 176.094 0.014 0.000 1.020 37 V CA -0.798 61.508 62.300 0.009 0.000 0.857 37 V CB 1.550 33.360 31.823 -0.021 0.000 1.013 37 V HN 0.299 nan 8.190 nan 0.000 0.431 38 E N 3.614 123.825 120.200 0.017 0.000 2.129 38 E HA 0.374 4.724 4.350 0.000 0.000 0.268 38 E C -0.196 176.434 176.600 0.050 0.000 0.900 38 E CA -0.681 55.730 56.400 0.019 0.000 0.755 38 E CB 2.338 32.022 29.700 -0.028 0.000 1.117 38 E HN 0.616 nan 8.360 nan 0.000 0.410 39 R N 3.870 124.444 120.500 0.124 0.000 2.491 39 R HA 0.308 4.648 4.340 0.000 0.000 0.283 39 R C 0.099 176.428 176.300 0.049 0.000 1.072 39 R CA -0.099 56.083 56.100 0.135 0.000 1.048 39 R CB 0.237 30.671 30.300 0.223 0.000 0.983 39 R HN 0.585 nan 8.270 nan 0.000 0.450 40 I N 0.321 120.897 120.570 0.011 0.000 2.608 40 I HA 0.324 4.494 4.170 0.000 0.000 0.295 40 I C 0.293 176.419 176.117 0.015 0.000 1.049 40 I CA -0.919 60.384 61.300 0.005 0.000 1.063 40 I CB 2.429 40.415 38.000 -0.024 0.000 1.248 40 I HN 0.678 nan 8.210 nan 0.000 0.424 41 E N 2.549 122.768 120.200 0.031 0.000 2.150 41 E HA 0.011 4.361 4.350 0.000 0.000 0.193 41 E C -0.091 176.544 176.600 0.058 0.000 0.985 41 E CA 0.917 57.343 56.400 0.044 0.000 0.814 41 E CB 0.349 30.077 29.700 0.046 0.000 0.752 41 E HN 0.436 nan 8.360 nan 0.000 0.466 42 R N 0.236 120.760 120.500 0.041 0.000 2.621 42 R HA 0.347 4.687 4.340 0.000 0.000 0.284 42 R C -2.765 173.519 176.300 -0.026 0.000 0.998 42 R CA -2.387 53.731 56.100 0.030 0.000 0.895 42 R CB 1.126 31.459 30.300 0.055 0.000 1.195 42 R HN -0.116 nan 8.270 nan 0.000 0.450 43 P HA 0.091 nan 4.420 nan 0.000 0.267 43 P C 0.398 177.678 177.300 -0.033 0.000 1.205 43 P CA 0.199 63.218 63.100 -0.137 0.000 0.765 43 P CB 0.614 32.074 31.700 -0.400 0.000 0.828 44 T N 2.427 117.007 114.554 0.045 0.000 3.007 44 T HA -0.049 4.301 4.350 0.000 0.000 0.270 44 T C 0.651 175.353 174.700 0.002 0.000 1.107 44 T CA 1.115 63.274 62.100 0.099 0.000 1.118 44 T CB -0.213 68.780 68.868 0.209 0.000 0.889 44 T HN 0.350 nan 8.240 nan 0.000 0.506 45 R N 0.714 121.110 120.500 -0.174 0.000 2.547 45 R HA 0.384 4.724 4.340 0.000 0.000 0.280 45 R C 0.685 176.767 176.300 -0.364 0.000 1.630 45 R CA -0.221 55.646 56.100 -0.389 0.000 1.470 45 R CB 0.478 30.275 30.300 -0.837 0.000 1.178 45 R HN 0.155 nan 8.270 nan 0.000 0.591 46 L N 1.879 123.008 121.223 -0.156 0.000 2.013 46 L HA -0.304 4.036 4.340 0.000 0.000 0.212 46 L C 2.055 178.829 176.870 -0.160 0.000 1.073 46 L CA 2.183 56.955 54.840 -0.114 0.000 0.753 46 L CB -0.123 41.997 42.059 0.102 0.000 0.890 46 L HN 0.687 nan 8.230 nan 0.000 0.432 47 D N -0.230 120.110 120.400 -0.099 0.000 2.106 47 D HA -0.325 4.315 4.640 0.000 0.000 0.191 47 D C 1.967 178.122 176.300 -0.242 0.000 0.997 47 D CA 1.676 55.579 54.000 -0.161 0.000 0.834 47 D CB -0.289 40.502 40.800 -0.015 0.000 0.956 47 D HN 0.149 nan 8.370 nan 0.000 0.448 48 K N 1.291 121.484 120.400 -0.345 0.000 2.057 48 K HA -0.032 4.288 4.320 0.000 0.000 0.207 48 K C 2.229 178.584 176.600 -0.408 0.000 1.049 48 K CA 1.783 57.803 56.287 -0.445 0.000 0.931 48 K CB -0.687 31.345 32.500 -0.781 0.000 0.714 48 K HN 0.198 nan 8.250 nan 0.000 0.440 49 A N 0.976 123.513 122.820 -0.471 0.000 1.845 49 A HA -0.186 4.134 4.320 0.000 0.000 0.215 49 A C 2.161 179.744 177.584 -0.002 0.000 1.195 49 A CA 1.896 53.799 52.037 -0.223 0.000 0.616 49 A CB -0.601 18.131 19.000 -0.448 0.000 0.832 49 A HN 0.361 nan 8.150 nan 0.000 0.443 50 R N -0.703 119.794 120.500 -0.006 0.000 2.105 50 R HA -0.115 4.225 4.340 0.000 0.000 0.239 50 R C 2.582 178.857 176.300 -0.042 0.000 1.135 50 R CA 1.456 57.573 56.100 0.028 0.000 0.967 50 R CB -0.486 29.734 30.300 -0.133 0.000 0.861 50 R HN 0.540 nan 8.270 nan 0.000 0.442 51 S N 0.588 116.230 115.700 -0.098 0.000 2.399 51 S HA -0.147 4.323 4.470 0.000 0.000 0.231 51 S C 1.755 176.340 174.600 -0.025 0.000 1.022 51 S CA 1.214 59.369 58.200 -0.076 0.000 0.983 51 S CB 0.080 63.221 63.200 -0.099 0.000 0.803 51 S HN 0.347 nan 8.310 nan 0.000 0.480 52 Q N -1.055 118.745 119.800 -0.001 0.000 2.398 52 Q HA 0.224 4.564 4.340 0.000 0.000 0.204 52 Q C 1.403 177.456 176.000 0.087 0.000 0.932 52 Q CA 0.610 56.442 55.803 0.048 0.000 0.916 52 Q CB 0.443 29.228 28.738 0.078 0.000 1.024 52 Q HN 0.677 nan 8.270 nan 0.000 0.504 53 G N -0.137 108.717 108.800 0.091 0.000 2.613 53 G HA2 -0.233 3.727 3.960 0.000 0.000 0.199 53 G HA3 -0.233 3.727 3.960 0.000 0.000 0.199 53 G C -0.403 174.553 174.900 0.093 0.000 0.991 53 G CA -0.506 44.655 45.100 0.101 0.000 0.756 53 G HN 0.319 nan 8.290 nan 0.000 0.515 54 Y N 2.587 122.879 120.300 -0.014 0.000 2.610 54 Y HA 0.539 5.089 4.550 -0.000 0.000 0.332 54 Y C 0.279 176.155 175.900 -0.041 0.000 1.201 54 Y CA 0.543 58.627 58.100 -0.027 0.000 1.465 54 Y CB 0.529 38.979 38.460 -0.018 0.000 1.283 54 Y HN 0.088 nan 8.280 nan 0.000 0.563 55 K N 4.290 124.200 120.400 -0.816 0.000 2.464 55 K HA 0.636 4.956 4.320 0.000 0.000 0.253 55 K C -1.314 174.731 176.600 -0.925 0.000 0.933 55 K CA -0.995 54.889 56.287 -0.671 0.000 0.801 55 K CB 1.947 34.251 32.500 -0.327 0.000 1.271 55 K HN 0.694 nan 8.250 nan 0.000 0.430 56 A N 3.354 125.827 122.820 -0.578 0.000 2.797 56 A HA 0.173 4.493 4.320 0.000 0.000 0.296 56 A C -0.267 177.179 177.584 -0.229 0.000 1.580 56 A CA 0.479 52.316 52.037 -0.332 0.000 1.277 56 A CB -0.386 18.552 19.000 -0.104 0.000 1.101 56 A HN 0.640 nan 8.150 nan 0.000 0.562 57 K N 1.157 121.406 120.400 -0.253 0.000 2.522 57 K HA 0.341 4.661 4.320 0.000 0.000 0.275 57 K C -0.835 175.640 176.600 -0.208 0.000 1.006 57 K CA -0.694 55.471 56.287 -0.204 0.000 0.890 57 K CB 1.319 33.690 32.500 -0.216 0.000 1.475 57 K HN 0.663 nan 8.250 nan 0.000 0.441 58 Q N 0.172 119.823 119.800 -0.248 0.000 2.313 58 Q HA 0.274 4.614 4.340 0.000 0.000 0.266 58 Q C 0.529 176.278 176.000 -0.419 0.000 0.989 58 Q CA 1.089 56.690 55.803 -0.336 0.000 0.890 58 Q CB 0.951 29.391 28.738 -0.496 0.000 1.200 58 Q HN 0.930 nan 8.270 nan 0.000 0.396 59 G N 1.337 109.981 108.800 -0.261 0.000 2.195 59 G HA2 -0.226 3.734 3.960 0.000 0.000 0.224 59 G HA3 -0.226 3.734 3.960 0.000 0.000 0.224 59 G C -0.067 174.747 174.900 -0.144 0.000 0.990 59 G CA -0.245 44.753 45.100 -0.170 0.000 0.639 59 G HN 0.479 nan 8.290 nan 0.000 0.514 60 V N 1.716 121.540 119.914 -0.151 0.000 2.350 60 V HA 0.704 4.824 4.120 0.000 0.000 0.276 60 V C 0.151 176.199 176.094 -0.075 0.000 1.028 60 V CA -0.474 61.754 62.300 -0.120 0.000 0.860 60 V CB 1.266 32.990 31.823 -0.165 0.000 0.990 60 V HN 0.281 nan 8.190 nan 0.000 0.453 61 I N 5.146 125.652 120.570 -0.107 0.000 2.603 61 I HA 0.621 4.791 4.170 0.000 0.000 0.300 61 I C -0.270 175.769 176.117 -0.129 0.000 1.017 61 I CA -0.415 60.791 61.300 -0.157 0.000 1.098 61 I CB 2.269 40.050 38.000 -0.365 0.000 1.279 61 I HN 0.284 nan 8.210 nan 0.000 0.437 62 V N 3.832 123.682 119.914 -0.107 0.000 2.709 62 V HA 0.935 5.055 4.120 0.000 0.000 0.308 62 V C -0.591 175.437 176.094 -0.109 0.000 1.062 62 V CA -0.669 61.572 62.300 -0.098 0.000 0.901 62 V CB 1.694 33.479 31.823 -0.063 0.000 1.003 62 V HN 0.857 nan 8.190 nan 0.000 0.425 63 A N 3.951 126.708 122.820 -0.105 0.000 2.488 63 A HA 0.792 5.112 4.320 0.000 0.000 0.298 63 A C -0.766 176.768 177.584 -0.084 0.000 1.044 63 A CA -0.753 51.267 52.037 -0.029 0.000 0.693 63 A CB 1.619 20.705 19.000 0.142 0.000 1.272 63 A HN 0.799 nan 8.150 nan 0.000 0.402 64 R N 1.781 122.211 120.500 -0.116 0.000 2.297 64 R HA 0.600 4.940 4.340 0.000 0.000 0.308 64 R C -1.418 174.845 176.300 -0.063 0.000 1.029 64 R CA -0.159 55.830 56.100 -0.184 0.000 0.929 64 R CB 0.857 30.917 30.300 -0.400 0.000 1.046 64 R HN 0.489 nan 8.270 nan 0.000 0.461 65 V N 3.205 123.116 119.914 -0.005 0.000 2.444 65 V HA 0.238 4.358 4.120 0.000 0.000 0.294 65 V C -0.200 175.935 176.094 0.069 0.000 1.022 65 V CA -0.707 61.617 62.300 0.039 0.000 0.850 65 V CB 1.629 33.464 31.823 0.019 0.000 0.992 65 V HN 0.786 nan 8.190 nan 0.000 0.426 66 S N 4.269 119.990 115.700 0.034 0.000 2.438 66 S HA 0.726 5.196 4.470 0.000 0.000 0.293 66 S C -0.637 173.872 174.600 -0.151 0.000 1.141 66 S CA -0.353 57.748 58.200 -0.166 0.000 1.080 66 S CB 0.850 63.960 63.200 -0.149 0.000 0.978 66 S HN 0.518 nan 8.310 nan 0.000 0.479 67 V N 6.307 126.110 119.914 -0.185 0.000 2.823 67 V HA 0.587 4.707 4.120 0.000 0.000 0.312 67 V C 0.102 176.104 176.094 -0.153 0.000 1.072 67 V CA -1.223 61.007 62.300 -0.117 0.000 0.937 67 V CB 1.927 33.717 31.823 -0.054 0.000 1.013 67 V HN 0.959 nan 8.190 nan 0.000 0.430 68 R N 3.049 123.483 120.500 -0.110 0.000 2.694 68 R HA 0.291 4.631 4.340 0.000 0.000 0.268 68 R C -0.539 175.716 176.300 -0.076 0.000 1.061 68 R CA -0.110 55.928 56.100 -0.102 0.000 1.133 68 R CB 0.193 30.453 30.300 -0.066 0.000 1.020 68 R HN 0.671 nan 8.270 nan 0.000 0.475 69 K N 0.364 120.722 120.400 -0.071 0.000 2.087 69 K HA 0.529 4.850 4.320 0.000 0.000 0.255 69 K C 0.010 176.597 176.600 -0.021 0.000 0.988 69 K CA 0.350 56.613 56.287 -0.040 0.000 0.915 69 K CB 1.078 33.556 32.500 -0.037 0.000 1.043 69 K HN 0.942 nan 8.250 nan 0.000 0.457 70 G N 0.336 109.132 108.800 -0.007 0.000 2.549 70 G HA2 -0.214 3.746 3.960 0.000 0.000 0.404 70 G HA3 -0.214 3.746 3.960 0.000 0.000 0.404 70 G C -0.165 174.735 174.900 -0.001 0.000 1.292 70 G CA -0.352 44.747 45.100 -0.002 0.000 0.935 70 G HN 0.704 nan 8.290 nan 0.000 0.512 71 S N -0.123 115.578 115.700 0.002 0.000 2.596 71 S HA 0.744 5.214 4.470 0.000 0.000 0.262 71 S C 1.100 175.700 174.600 0.000 0.000 1.218 71 S CA 0.826 59.028 58.200 0.003 0.000 0.998 71 S CB 0.545 63.748 63.200 0.005 0.000 1.060 71 S HN 2.472 nan 8.310 nan 0.000 0.552 72 A N 0.237 123.058 122.820 0.002 0.000 2.477 72 A HA 0.487 4.807 4.320 0.000 0.000 0.246 72 A C 0.088 177.672 177.584 0.001 0.000 1.078 72 A CA -0.422 51.616 52.037 0.002 0.000 0.770 72 A CB -0.351 18.652 19.000 0.005 0.000 1.011 72 A HN 0.634 nan 8.150 nan 0.000 0.494 73 R N 1.568 122.067 120.500 -0.001 0.000 2.419 73 R HA 0.292 4.632 4.340 0.000 0.000 0.305 73 R C -0.145 176.155 176.300 0.000 0.000 1.242 73 R CA 0.376 56.474 56.100 -0.002 0.000 1.105 73 R CB 0.073 30.369 30.300 -0.006 0.000 1.116 73 R HN 0.685 nan 8.270 nan 0.000 0.523 74 K N 2.011 122.413 120.400 0.004 0.000 2.259 74 K HA 0.412 4.732 4.320 0.000 0.000 0.252 74 K C -0.553 176.051 176.600 0.006 0.000 0.936 74 K CA -0.886 55.406 56.287 0.007 0.000 0.810 74 K CB 1.242 33.751 32.500 0.014 0.000 1.143 74 K HN 0.398 nan 8.250 nan 0.000 0.427 75 R N 2.911 123.414 120.500 0.005 0.000 2.357 75 R HA 0.246 4.586 4.340 0.000 0.000 0.296 75 R C 0.092 176.395 176.300 0.005 0.000 1.052 75 R CA -0.787 55.312 56.100 -0.002 0.000 0.988 75 R CB 0.964 31.260 30.300 -0.006 0.000 1.025 75 R HN 0.491 nan 8.270 nan 0.000 0.469 76 R N 3.091 123.580 120.500 -0.017 0.000 2.694 76 R HA -0.029 4.311 4.340 0.000 0.000 0.268 76 R C 0.341 176.599 176.300 -0.070 0.000 1.061 76 R CA -0.377 55.704 56.100 -0.031 0.000 1.133 76 R CB 0.527 30.764 30.300 -0.105 0.000 1.020 76 R HN 0.761 nan 8.270 nan 0.000 0.475 77 H N 2.474 121.543 119.070 -0.001 0.000 3.001 77 H HA -0.018 4.538 4.556 0.000 0.000 0.334 77 H C -0.654 174.673 175.328 -0.001 0.000 1.034 77 H CA 0.422 56.470 56.048 -0.001 0.000 1.420 77 H CB 0.589 30.350 29.762 -0.001 0.000 1.405 77 H HN 0.572 nan 8.280 nan 0.000 0.593 78 K N 1.723 122.131 120.400 0.013 0.000 2.455 78 K HA 0.454 4.774 4.320 0.000 0.000 0.206 78 K C -0.304 176.318 176.600 0.036 0.000 1.027 78 K CA 0.094 56.367 56.287 -0.024 0.000 1.113 78 K CB 0.781 33.270 32.500 -0.020 0.000 0.850 78 K HN 0.734 nan 8.250 nan 0.000 0.503 79 A N -0.181 122.711 122.820 0.119 0.000 2.557 79 A HA 0.622 4.942 4.320 0.000 0.000 0.292 79 A C -0.630 177.049 177.584 0.158 0.000 1.139 79 A CA -0.603 51.497 52.037 0.106 0.000 0.665 79 A CB 0.343 19.380 19.000 0.062 0.000 1.285 79 A HN 0.139 nan 8.150 nan 0.000 0.433 80 G N -0.090 108.758 108.800 0.079 0.000 2.225 80 G HA2 0.461 4.421 3.960 0.000 0.000 0.245 80 G HA3 0.461 4.421 3.960 0.000 0.000 0.245 80 G C -0.261 174.627 174.900 -0.021 0.000 1.249 80 G CA 0.335 45.458 45.100 0.039 0.000 0.919 80 G HN 0.622 nan 8.290 nan 0.000 0.486 81 R N 0.233 120.666 120.500 -0.111 0.000 2.604 81 R HA 0.322 4.662 4.340 0.000 0.000 0.281 81 R C 0.306 176.504 176.300 -0.171 0.000 1.020 81 R CA -0.901 55.079 56.100 -0.201 0.000 0.899 81 R CB 1.365 31.380 30.300 -0.474 0.000 1.205 81 R HN 0.822 nan 8.270 nan 0.000 0.450 82 R N 0.995 121.426 120.500 -0.114 0.000 2.641 82 R HA 0.204 4.544 4.340 0.000 0.000 0.269 82 R C 0.649 176.891 176.300 -0.097 0.000 1.074 82 R CA 0.233 56.284 56.100 -0.082 0.000 1.133 82 R CB 0.519 30.787 30.300 -0.052 0.000 1.029 82 R HN 0.786 nan 8.270 nan 0.000 0.488 83 S N 1.020 116.680 115.700 -0.068 0.000 2.400 83 S HA -0.247 4.223 4.470 0.000 0.000 0.234 83 S C 1.622 176.190 174.600 -0.053 0.000 1.049 83 S CA 1.180 59.346 58.200 -0.056 0.000 1.039 83 S CB -0.283 62.899 63.200 -0.030 0.000 0.856 83 S HN 0.646 nan 8.310 nan 0.000 0.465 84 K N 1.016 121.389 120.400 -0.045 0.000 2.211 84 K HA 0.035 4.355 4.320 0.000 0.000 0.204 84 K C 1.436 178.011 176.600 -0.042 0.000 1.047 84 K CA 0.846 57.112 56.287 -0.035 0.000 0.935 84 K CB -0.156 32.327 32.500 -0.028 0.000 0.728 84 K HN 0.348 nan 8.250 nan 0.000 0.452 85 R N 0.143 120.601 120.500 -0.070 0.000 2.427 85 R HA 0.131 4.471 4.340 0.000 0.000 0.262 85 R C 1.020 177.245 176.300 -0.124 0.000 0.943 85 R CA 0.103 56.156 56.100 -0.079 0.000 1.081 85 R CB 0.308 30.561 30.300 -0.079 0.000 1.166 85 R HN 0.294 nan 8.270 nan 0.000 0.534 86 Q N 0.177 119.891 119.800 -0.143 0.000 2.320 86 Q HA 0.157 4.497 4.340 0.000 0.000 0.201 86 Q C 0.631 176.666 176.000 0.058 0.000 0.910 86 Q CA -0.055 55.657 55.803 -0.151 0.000 0.946 86 Q CB 0.855 29.493 28.738 -0.166 0.000 1.062 86 Q HN 0.188 nan 8.270 nan 0.000 0.503 87 G N -0.401 108.416 108.800 0.029 0.000 2.527 87 G HA2 0.304 4.264 3.960 0.000 0.000 0.248 87 G HA3 0.304 4.264 3.960 0.000 0.000 0.248 87 G C 0.418 175.353 174.900 0.057 0.000 1.231 87 G CA -0.308 44.817 45.100 0.042 0.000 0.838 87 G HN 0.083 nan 8.290 nan 0.000 0.570 88 V N 0.175 120.116 119.914 0.045 0.000 3.570 88 V HA -0.000 4.120 4.120 0.000 0.000 0.193 88 V C 2.622 178.730 176.094 0.023 0.000 1.386 88 V CA 1.220 63.542 62.300 0.036 0.000 1.285 88 V CB -0.384 31.460 31.823 0.035 0.000 1.237 88 V HN 0.660 nan 8.190 nan 0.000 0.553 89 T N 0.912 115.478 114.554 0.020 0.000 2.720 89 T HA -0.185 4.165 4.350 0.000 0.000 0.268 89 T C 1.779 176.487 174.700 0.013 0.000 1.037 89 T CA 1.924 64.033 62.100 0.014 0.000 1.144 89 T CB -0.178 68.698 68.868 0.014 0.000 0.864 89 T HN 0.323 nan 8.240 nan 0.000 0.444 90 R N -0.162 120.346 120.500 0.013 0.000 2.312 90 R HA 0.316 4.656 4.340 0.000 0.000 0.205 90 R C 0.361 176.667 176.300 0.010 0.000 0.904 90 R CA -0.122 55.985 56.100 0.011 0.000 1.052 90 R CB 0.048 30.354 30.300 0.010 0.000 1.014 90 R HN 0.373 nan 8.270 nan 0.000 0.503 91 I N 2.118 122.695 120.570 0.012 0.000 2.752 91 I HA -0.055 4.115 4.170 0.000 0.000 0.287 91 I C 0.672 176.794 176.117 0.009 0.000 1.188 91 I CA 0.673 61.979 61.300 0.010 0.000 1.427 91 I CB 0.777 38.785 38.000 0.013 0.000 1.365 91 I HN 0.107 nan 8.210 nan 0.000 0.585 92 T N 3.778 118.337 114.554 0.008 0.000 2.916 92 T HA 0.546 4.896 4.350 0.000 0.000 0.292 92 T C -0.201 174.502 174.700 0.006 0.000 1.055 92 T CA -1.260 60.843 62.100 0.007 0.000 1.009 92 T CB 1.699 70.571 68.868 0.007 0.000 1.118 92 T HN 0.372 nan 8.240 nan 0.000 0.497 93 R N 0.846 121.349 120.500 0.004 0.000 2.560 93 R HA 0.377 4.717 4.340 0.000 0.000 0.270 93 R C 1.211 177.513 176.300 0.003 0.000 1.074 93 R CA -0.612 55.490 56.100 0.003 0.000 1.140 93 R CB 0.876 31.177 30.300 0.001 0.000 1.073 93 R HN 0.745 nan 8.270 nan 0.000 0.527 94 R N 0.828 121.330 120.500 0.004 0.000 2.200 94 R HA 0.031 4.371 4.340 0.000 0.000 0.208 94 R C 0.272 176.573 176.300 0.001 0.000 1.033 94 R CA 0.801 56.903 56.100 0.003 0.000 1.000 94 R CB 0.161 30.464 30.300 0.005 0.000 0.906 94 R HN 0.305 nan 8.270 nan 0.000 0.462 95 K N 2.279 122.678 120.400 -0.001 0.000 2.172 95 K HA 0.032 4.352 4.320 0.000 0.000 0.276 95 K C -0.494 176.098 176.600 -0.014 0.000 1.013 95 K CA -0.526 55.756 56.287 -0.008 0.000 0.913 95 K CB 0.968 33.463 32.500 -0.007 0.000 1.055 95 K HN 0.053 nan 8.250 nan 0.000 0.461 96 D N 2.598 122.985 120.400 -0.022 0.000 2.344 96 D HA -0.005 4.635 4.640 0.000 0.000 0.244 96 D C 1.212 177.481 176.300 -0.051 0.000 1.134 96 D CA -0.258 53.728 54.000 -0.024 0.000 0.930 96 D CB 0.817 41.608 40.800 -0.016 0.000 1.175 96 D HN 0.404 nan 8.370 nan 0.000 0.437 97 I N -0.005 120.543 120.570 -0.037 0.000 2.248 97 I HA -0.353 3.817 4.170 0.000 0.000 0.248 97 I C 2.639 178.636 176.117 -0.199 0.000 1.107 97 I CA 1.538 62.804 61.300 -0.057 0.000 1.373 97 I CB -0.367 37.646 38.000 0.022 0.000 1.055 97 I HN 0.549 nan 8.210 nan 0.000 0.418 98 Q N 1.066 120.668 119.800 -0.329 0.000 2.124 98 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 98 Q C 2.312 178.091 176.000 -0.368 0.000 0.977 98 Q CA 1.623 57.008 55.803 -0.697 0.000 0.850 98 Q CB -0.020 28.426 28.738 -0.487 0.000 0.901 98 Q HN 0.320 nan 8.270 nan 0.000 0.429 99 R N -0.690 119.690 120.500 -0.200 0.000 2.092 99 R HA -0.073 4.267 4.340 0.000 0.000 0.231 99 R C 2.092 178.324 176.300 -0.113 0.000 1.119 99 R CA 1.200 57.220 56.100 -0.134 0.000 0.970 99 R CB -0.041 30.210 30.300 -0.081 0.000 0.864 99 R HN 0.173 nan 8.270 nan 0.000 0.440 100 V N 0.585 120.439 119.914 -0.100 0.000 2.295 100 V HA -0.218 3.902 4.120 0.000 0.000 0.246 100 V C 2.358 178.411 176.094 -0.070 0.000 1.049 100 V CA 1.915 64.179 62.300 -0.059 0.000 1.024 100 V CB -0.857 30.938 31.823 -0.047 0.000 0.648 100 V HN 0.504 nan 8.190 nan 0.000 0.447 101 A N -0.244 122.504 122.820 -0.120 0.000 1.908 101 A HA -0.266 4.054 4.320 0.000 0.000 0.218 101 A C 2.195 179.726 177.584 -0.088 0.000 1.181 101 A CA 2.036 54.012 52.037 -0.101 0.000 0.627 101 A CB -0.489 18.421 19.000 -0.150 0.000 0.818 101 A HN 0.645 nan 8.150 nan 0.000 0.445 102 E N -0.451 119.671 120.200 -0.129 0.000 2.072 102 E HA -0.186 4.164 4.350 0.000 0.000 0.191 102 E C 2.026 178.556 176.600 -0.117 0.000 0.985 102 E CA 1.215 57.543 56.400 -0.120 0.000 0.801 102 E CB -0.187 29.426 29.700 -0.145 0.000 0.750 102 E HN 0.725 nan 8.360 nan 0.000 0.452 103 E N 0.696 120.833 120.200 -0.105 0.000 2.072 103 E HA -0.155 4.195 4.350 0.000 0.000 0.191 103 E C 2.173 178.817 176.600 0.072 0.000 0.985 103 E CA 0.667 57.030 56.400 -0.062 0.000 0.801 103 E CB -0.046 29.691 29.700 0.062 0.000 0.750 103 E HN 0.138 nan 8.360 nan 0.000 0.452 104 R N 0.442 120.969 120.500 0.045 0.000 2.120 104 R HA -0.120 4.220 4.340 0.000 0.000 0.234 104 R C 2.306 178.639 176.300 0.054 0.000 1.123 104 R CA 1.095 57.225 56.100 0.050 0.000 0.975 104 R CB -0.232 30.078 30.300 0.016 0.000 0.866 104 R HN 0.101 nan 8.270 nan 0.000 0.446 105 A N 0.138 122.993 122.820 0.058 0.000 1.841 105 A HA -0.172 4.148 4.320 0.000 0.000 0.214 105 A C 2.149 179.866 177.584 0.222 0.000 1.195 105 A CA 1.738 53.859 52.037 0.140 0.000 0.611 105 A CB -0.861 18.203 19.000 0.106 0.000 0.835 105 A HN 0.292 nan 8.150 nan 0.000 0.443 106 S N -0.946 114.828 115.700 0.123 0.000 2.419 106 S HA -0.195 4.275 4.470 0.000 0.000 0.235 106 S C 2.140 176.891 174.600 0.251 0.000 1.019 106 S CA 1.667 59.953 58.200 0.143 0.000 0.982 106 S CB -0.356 62.784 63.200 -0.100 0.000 0.789 106 S HN 0.558 nan 8.310 nan 0.000 0.490 107 R N -0.389 120.263 120.500 0.253 0.000 2.115 107 R HA 0.020 4.360 4.340 0.000 0.000 0.226 107 R C 2.311 178.633 176.300 0.038 0.000 1.100 107 R CA 1.599 57.815 56.100 0.194 0.000 0.980 107 R CB -0.469 29.927 30.300 0.159 0.000 0.875 107 R HN 0.340 nan 8.270 nan 0.000 0.445 108 T N -0.102 114.414 114.554 -0.062 0.000 2.915 108 T HA -0.063 4.287 4.350 0.000 0.000 0.269 108 T C 0.124 174.528 174.700 -0.494 0.000 1.071 108 T CA 1.047 62.939 62.100 -0.347 0.000 1.132 108 T CB 0.007 68.532 68.868 -0.571 0.000 0.878 108 T HN 0.045 nan 8.240 nan 0.000 0.479 109 F N 1.520 121.489 119.950 0.032 0.000 2.389 109 F HA 0.316 4.843 4.527 0.000 0.000 0.327 109 F C -1.689 174.135 175.800 0.040 0.000 1.204 109 F CA -2.464 55.551 58.000 0.025 0.000 1.209 109 F CB 1.264 40.270 39.000 0.011 0.000 1.460 109 F HN -0.056 nan 8.300 nan 0.000 0.537 110 P HA -0.202 nan 4.420 nan 0.000 0.224 110 P C 0.658 178.026 177.300 0.114 0.000 1.142 110 P CA 1.412 64.586 63.100 0.124 0.000 0.778 110 P CB 0.221 31.959 31.700 0.064 0.000 0.764 111 N N -0.699 118.073 118.700 0.120 0.000 2.368 111 N HA 0.020 4.760 4.740 0.000 0.000 0.178 111 N C 0.894 176.444 175.510 0.066 0.000 1.076 111 N CA 0.128 53.227 53.050 0.080 0.000 0.889 111 N CB -0.594 37.934 38.487 0.068 0.000 1.040 111 N HN 0.178 nan 8.380 nan 0.000 0.463 112 L N 0.888 122.164 121.223 0.088 0.000 2.456 112 L HA 0.376 4.716 4.340 0.000 0.000 0.257 112 L C 0.436 177.315 176.870 0.016 0.000 1.162 112 L CA -0.540 54.314 54.840 0.024 0.000 0.808 112 L CB 0.542 42.586 42.059 -0.025 0.000 1.136 112 L HN -0.069 nan 8.230 nan 0.000 0.466 113 R N 0.086 120.561 120.500 -0.042 0.000 2.621 113 R HA 0.451 4.791 4.340 0.000 0.000 0.292 113 R C -1.282 174.971 176.300 -0.078 0.000 0.969 113 R CA -0.916 55.153 56.100 -0.053 0.000 0.887 113 R CB 2.278 32.535 30.300 -0.071 0.000 1.180 113 R HN 0.272 nan 8.270 nan 0.000 0.450 114 V N 4.733 124.600 119.914 -0.077 0.000 2.446 114 V HA -0.051 4.069 4.120 0.000 0.000 0.276 114 V C 1.313 177.392 176.094 -0.025 0.000 1.030 114 V CA 0.205 62.462 62.300 -0.072 0.000 1.033 114 V CB 0.729 32.488 31.823 -0.107 0.000 0.993 114 V HN 0.680 nan 8.190 nan 0.000 0.477 115 L N 4.095 125.310 121.223 -0.014 0.000 2.130 115 L HA 0.325 4.665 4.340 0.000 0.000 0.200 115 L C 0.791 177.713 176.870 0.086 0.000 1.075 115 L CA 1.676 56.548 54.840 0.054 0.000 0.768 115 L CB 0.243 42.318 42.059 0.026 0.000 0.933 115 L HN 0.796 nan 8.230 nan 0.000 0.451 116 N N -1.465 117.264 118.700 0.048 0.000 3.387 116 N HA 0.263 5.003 4.740 0.000 0.000 0.294 116 N C -1.445 174.077 175.510 0.021 0.000 1.519 116 N CA 0.413 53.495 53.050 0.053 0.000 0.875 116 N CB 1.688 40.233 38.487 0.096 0.000 1.657 116 N HN 0.195 nan 8.380 nan 0.000 0.527 117 S N -0.724 115.001 115.700 0.042 0.000 2.615 117 S HA 0.763 5.233 4.470 0.000 0.000 0.268 117 S C -2.040 172.609 174.600 0.080 0.000 1.146 117 S CA -0.748 57.425 58.200 -0.044 0.000 0.818 117 S CB 1.569 64.706 63.200 -0.105 0.000 1.111 117 S HN 0.661 nan 8.310 nan 0.000 0.465 118 Y N -1.503 118.821 120.300 0.040 0.000 2.592 118 Y HA 0.799 5.349 4.550 0.000 0.000 0.334 118 Y C -0.393 175.550 175.900 0.071 0.000 1.136 118 Y CA -0.792 57.335 58.100 0.045 0.000 1.042 118 Y CB 0.888 39.310 38.460 -0.064 0.000 1.325 118 Y HN 0.907 nan 8.280 nan 0.000 0.457 119 S N 0.778 116.607 115.700 0.215 0.000 2.564 119 S HA 0.436 4.906 4.470 0.000 0.000 0.278 119 S C 0.156 174.760 174.600 0.005 0.000 1.333 119 S CA 0.132 58.297 58.200 -0.058 0.000 1.048 119 S CB 0.523 63.718 63.200 -0.008 0.000 0.900 119 S HN 1.489 nan 8.310 nan 0.000 0.505 120 V N 1.595 121.505 119.914 -0.007 0.000 2.991 120 V HA 0.735 4.855 4.120 0.000 0.000 0.355 120 V C 0.703 177.131 176.094 0.557 0.000 1.384 120 V CA 0.193 62.587 62.300 0.156 0.000 1.171 120 V CB -0.830 31.066 31.823 0.122 0.000 1.190 120 V HN 1.429 nan 8.190 nan 0.000 0.540 121 G N 0.739 109.804 108.800 0.442 0.000 2.498 121 G HA2 0.255 4.215 3.960 0.000 0.000 0.651 121 G HA3 0.255 4.215 3.960 0.000 0.000 0.651 121 G C -0.933 174.271 174.900 0.507 0.000 1.284 121 G CA -0.057 45.339 45.100 0.492 0.000 0.950 121 G HN 1.566 nan 8.290 nan 0.000 0.511 122 Q N -0.948 119.146 119.800 0.490 0.000 2.647 122 Q HA 0.615 4.955 4.340 0.000 0.000 0.283 122 Q C -1.015 175.195 176.000 0.350 0.000 0.943 122 Q CA -0.334 55.692 55.803 0.371 0.000 0.813 122 Q CB 1.807 30.629 28.738 0.140 0.000 1.477 122 Q HN 0.836 nan 8.270 nan 0.000 0.393 123 D N 0.775 121.326 120.400 0.251 0.000 2.577 123 D HA 0.346 4.986 4.640 0.000 0.000 0.248 123 D C 1.098 177.451 176.300 0.089 0.000 1.181 123 D CA 0.054 54.178 54.000 0.207 0.000 1.083 123 D CB -0.422 40.541 40.800 0.272 0.000 1.198 123 D HN 0.659 nan 8.370 nan 0.000 0.626 124 G N -1.097 107.746 108.800 0.072 0.000 2.432 124 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 124 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 124 G C 1.153 176.057 174.900 0.008 0.000 1.135 124 G CA 0.963 46.088 45.100 0.041 0.000 0.767 124 G HN 0.608 nan 8.290 nan 0.000 0.550 125 R N -0.582 119.906 120.500 -0.020 0.000 2.590 125 R HA 0.330 4.670 4.340 0.000 0.000 0.410 125 R C 0.129 176.356 176.300 -0.122 0.000 1.010 125 R CA -0.324 55.745 56.100 -0.052 0.000 1.155 125 R CB -0.019 30.261 30.300 -0.034 0.000 1.455 125 R HN 0.473 nan 8.270 nan 0.000 0.567 126 Q N 0.442 120.117 119.800 -0.208 0.000 2.633 126 Q HA 0.445 4.785 4.340 0.000 0.000 0.289 126 Q C -1.790 173.933 176.000 -0.462 0.000 0.940 126 Q CA -1.197 54.386 55.803 -0.367 0.000 0.785 126 Q CB 1.633 30.045 28.738 -0.544 0.000 1.467 126 Q HN 0.033 nan 8.270 nan 0.000 0.401 127 K N 0.505 120.641 120.400 -0.439 0.000 2.385 127 K HA 0.591 4.911 4.320 0.000 0.000 0.248 127 K C -1.351 175.053 176.600 -0.328 0.000 0.955 127 K CA -0.667 55.462 56.287 -0.263 0.000 0.816 127 K CB 2.009 34.493 32.500 -0.027 0.000 1.250 127 K HN 0.451 nan 8.250 nan 0.000 0.434 128 W N 1.283 122.548 121.300 -0.058 0.000 2.702 128 W HA 0.318 4.978 4.660 -0.000 0.000 0.331 128 W C -0.393 175.920 176.519 -0.343 0.000 1.049 128 W CA -0.473 56.795 57.345 -0.128 0.000 1.230 128 W CB 1.782 31.152 29.460 -0.150 0.000 1.408 128 W HN 0.636 nan 8.180 nan 0.000 0.492 129 H N 0.296 119.381 119.070 0.025 0.000 2.771 129 H HA 0.230 4.786 4.556 0.000 0.000 0.361 129 H C -0.745 174.410 175.328 -0.289 0.000 1.108 129 H CA -0.639 55.327 56.048 -0.136 0.000 1.201 129 H CB 2.271 31.964 29.762 -0.116 0.000 1.681 129 H HN 0.203 nan 8.280 nan 0.000 0.534 130 E N 2.227 122.144 120.200 -0.471 0.000 2.134 130 E HA 0.363 4.713 4.350 0.000 0.000 0.278 130 E C -0.700 175.569 176.600 -0.553 0.000 0.959 130 E CA -0.733 55.329 56.400 -0.563 0.000 0.783 130 E CB 2.088 31.359 29.700 -0.715 0.000 1.095 130 E HN 0.166 nan 8.360 nan 0.000 0.399 131 V N 5.037 124.785 119.914 -0.276 0.000 2.394 131 V HA 0.308 4.428 4.120 0.000 0.000 0.282 131 V C 0.118 176.131 176.094 -0.136 0.000 1.031 131 V CA -0.637 61.555 62.300 -0.179 0.000 0.881 131 V CB 1.106 32.868 31.823 -0.102 0.000 0.982 131 V HN 0.598 nan 8.190 nan 0.000 0.451 132 I N 6.148 126.671 120.570 -0.078 0.000 2.325 132 I HA 0.374 4.544 4.170 0.000 0.000 0.291 132 I C -0.581 175.500 176.117 -0.060 0.000 1.019 132 I CA -0.082 61.203 61.300 -0.026 0.000 1.302 132 I CB 0.988 39.032 38.000 0.073 0.000 1.401 132 I HN 0.389 nan 8.210 nan 0.000 0.485 133 L N 7.364 128.516 121.223 -0.118 0.000 2.319 133 L HA 0.608 4.948 4.340 0.000 0.000 0.267 133 L C -0.478 176.304 176.870 -0.147 0.000 1.011 133 L CA -0.583 54.166 54.840 -0.151 0.000 0.818 133 L CB 1.683 43.596 42.059 -0.243 0.000 1.316 133 L HN 0.321 nan 8.230 nan 0.000 0.432 134 I N 0.624 121.108 120.570 -0.143 0.000 2.582 134 I HA 0.242 4.412 4.170 0.000 0.000 0.292 134 I C -0.818 175.225 176.117 -0.123 0.000 1.066 134 I CA -0.504 60.708 61.300 -0.148 0.000 1.053 134 I CB 1.871 39.754 38.000 -0.195 0.000 1.241 134 I HN 0.552 nan 8.210 nan 0.000 0.421 135 D N 8.447 128.790 120.400 -0.094 0.000 2.422 135 D HA 0.221 4.861 4.640 0.000 0.000 0.227 135 D C -1.448 174.827 176.300 -0.041 0.000 1.190 135 D CA -1.994 51.982 54.000 -0.040 0.000 0.905 135 D CB 1.377 42.188 40.800 0.019 0.000 1.034 135 D HN 0.228 nan 8.370 nan 0.000 0.507 136 P HA -0.108 nan 4.420 nan 0.000 0.225 136 P C 0.516 177.796 177.300 -0.032 0.000 1.148 136 P CA 0.654 63.712 63.100 -0.071 0.000 0.779 136 P CB 0.558 32.218 31.700 -0.068 0.000 0.780 137 N N -1.612 117.083 118.700 -0.007 0.000 2.392 137 N HA -0.043 4.697 4.740 0.000 0.000 0.177 137 N C 0.722 176.233 175.510 0.002 0.000 1.066 137 N CA 0.220 53.265 53.050 -0.007 0.000 0.895 137 N CB -0.401 38.077 38.487 -0.015 0.000 0.988 137 N HN 0.276 nan 8.380 nan 0.000 0.457 138 H N 3.675 122.717 119.070 -0.048 0.000 2.767 138 H HA 0.090 4.646 4.556 0.000 0.000 0.316 138 H C -1.407 173.892 175.328 -0.048 0.000 1.059 138 H CA -1.463 54.558 56.048 -0.044 0.000 1.461 138 H CB 1.499 31.230 29.762 -0.050 0.000 1.475 138 H HN 0.017 nan 8.280 nan 0.000 0.531 139 P HA -0.118 nan 4.420 nan 0.000 0.222 139 P C 0.968 178.368 177.300 0.166 0.000 1.147 139 P CA 1.183 64.367 63.100 0.141 0.000 0.790 139 P CB 0.119 31.854 31.700 0.059 0.000 0.780 140 A N -0.558 122.442 122.820 0.299 0.000 2.121 140 A HA -0.071 4.249 4.320 0.000 0.000 0.218 140 A C 2.197 179.734 177.584 -0.079 0.000 1.154 140 A CA 1.013 53.034 52.037 -0.027 0.000 0.679 140 A CB -1.155 17.629 19.000 -0.360 0.000 0.795 140 A HN 0.200 nan 8.150 nan 0.000 0.458 141 I N -1.826 118.719 120.570 -0.042 0.000 3.445 141 I HA -0.098 4.072 4.170 0.000 0.000 0.288 141 I C 2.239 178.320 176.117 -0.059 0.000 1.198 141 I CA 0.299 61.551 61.300 -0.080 0.000 1.417 141 I CB -0.129 37.811 38.000 -0.100 0.000 1.205 141 I HN 0.305 nan 8.210 nan 0.000 0.448 142 Q N 0.941 120.729 119.800 -0.019 0.000 2.364 142 Q HA -0.104 4.236 4.340 0.000 0.000 0.209 142 Q C 0.951 176.943 176.000 -0.014 0.000 0.977 142 Q CA 0.947 56.738 55.803 -0.021 0.000 0.885 142 Q CB -0.056 28.680 28.738 -0.003 0.000 0.941 142 Q HN 0.472 nan 8.270 nan 0.000 0.464 143 N N 0.403 119.097 118.700 -0.011 0.000 2.236 143 N HA -0.013 4.727 4.740 0.000 0.000 0.196 143 N C -0.488 175.014 175.510 -0.013 0.000 1.114 143 N CA 0.212 53.258 53.050 -0.007 0.000 0.859 143 N CB 0.503 38.989 38.487 -0.000 0.000 0.982 143 N HN 0.139 nan 8.380 nan 0.000 0.493 144 D N 1.165 121.548 120.400 -0.028 0.000 2.336 144 D HA 0.055 4.695 4.640 0.000 0.000 0.249 144 D C -0.026 176.272 176.300 -0.005 0.000 1.213 144 D CA -0.142 53.840 54.000 -0.030 0.000 0.870 144 D CB 0.928 41.691 40.800 -0.061 0.000 1.076 144 D HN 0.013 nan 8.370 nan 0.000 0.483 145 D N 1.900 122.308 120.400 0.013 0.000 2.311 145 D HA -0.131 4.509 4.640 0.000 0.000 0.212 145 D C 0.688 177.032 176.300 0.074 0.000 0.972 145 D CA 0.884 54.907 54.000 0.039 0.000 0.887 145 D CB 0.443 41.261 40.800 0.029 0.000 0.915 145 D HN 0.406 nan 8.370 nan 0.000 0.497 146 D N -0.815 119.624 120.400 0.065 0.000 2.366 146 D HA 0.120 4.760 4.640 0.000 0.000 0.205 146 D C 1.513 177.922 176.300 0.183 0.000 1.022 146 D CA 0.342 54.411 54.000 0.115 0.000 0.868 146 D CB 0.690 41.529 40.800 0.065 0.000 0.953 146 D HN 0.266 nan 8.370 nan 0.000 0.514 147 L N 0.128 121.374 121.223 0.037 0.000 3.174 147 L HA 0.062 4.402 4.340 0.000 0.000 0.283 147 L C 1.875 178.507 176.870 -0.397 0.000 1.187 147 L CA 0.134 54.857 54.840 -0.195 0.000 1.018 147 L CB 0.363 42.301 42.059 -0.201 0.000 1.433 147 L HN -0.136 nan 8.230 nan 0.000 0.593 148 S N 0.629 116.242 115.700 -0.145 0.000 2.465 148 S HA -0.181 4.289 4.470 0.000 0.000 0.241 148 S C 1.752 176.294 174.600 -0.097 0.000 1.000 148 S CA 0.673 58.801 58.200 -0.120 0.000 0.964 148 S CB -0.623 62.565 63.200 -0.020 0.000 0.763 148 S HN 0.683 nan 8.310 nan 0.000 0.512 149 W N 1.056 122.352 121.300 -0.008 0.000 2.374 149 W HA 0.052 4.712 4.660 0.000 0.000 0.288 149 W C 1.653 178.169 176.519 -0.004 0.000 1.218 149 W CA 0.198 57.540 57.345 -0.006 0.000 1.245 149 W CB -0.876 28.580 29.460 -0.007 0.000 1.126 149 W HN 0.340 nan 8.180 nan 0.000 0.545 150 I N 1.248 121.311 120.570 -0.845 0.000 2.916 150 I HA -0.211 3.959 4.170 0.000 0.000 0.267 150 I C 1.767 177.713 176.117 -0.285 0.000 1.263 150 I CA 0.916 61.743 61.300 -0.788 0.000 1.471 150 I CB -0.097 37.163 38.000 -1.233 0.000 1.089 150 I HN -0.049 nan 8.210 nan 0.000 0.468 151 C N 1.064 120.249 119.300 -0.191 0.000 2.468 151 C HA 0.261 4.721 4.460 0.000 0.000 0.277 151 C C 1.665 176.642 174.990 -0.021 0.000 1.400 151 C CA -0.135 58.828 59.018 -0.092 0.000 1.770 151 C CB -1.581 26.114 27.740 -0.074 0.000 1.905 151 C HN 0.528 nan 8.230 nan 0.000 0.519 152 A N 1.525 124.358 122.820 0.022 0.000 2.520 152 A HA 0.109 4.429 4.320 0.000 0.000 0.235 152 A C 1.086 178.697 177.584 0.044 0.000 1.065 152 A CA 0.238 52.304 52.037 0.049 0.000 0.764 152 A CB 0.219 19.272 19.000 0.088 0.000 1.002 152 A HN 0.466 nan 8.150 nan 0.000 0.502 153 D N 1.196 121.618 120.400 0.037 0.000 2.133 153 D HA -0.186 4.454 4.640 0.000 0.000 0.195 153 D C 1.205 177.533 176.300 0.047 0.000 0.997 153 D CA 2.033 56.055 54.000 0.035 0.000 0.840 153 D CB -0.285 40.532 40.800 0.029 0.000 0.947 153 D HN 0.830 nan 8.370 nan 0.000 0.452 154 D N -0.053 120.380 120.400 0.055 0.000 2.392 154 D HA -0.122 4.518 4.640 0.000 0.000 0.228 154 D C 1.322 177.669 176.300 0.079 0.000 1.003 154 D CA 0.514 54.550 54.000 0.061 0.000 0.917 154 D CB -0.247 40.586 40.800 0.055 0.000 0.890 154 D HN 0.094 nan 8.370 nan 0.000 0.532 155 Q N -0.142 119.711 119.800 0.088 0.000 2.282 155 Q HA 0.311 4.651 4.340 0.000 0.000 0.206 155 Q C 0.207 176.251 176.000 0.073 0.000 0.878 155 Q CA -0.008 55.860 55.803 0.108 0.000 0.944 155 Q CB 0.736 29.559 28.738 0.142 0.000 1.100 155 Q HN 0.407 nan 8.270 nan 0.000 0.509 156 A N 1.732 124.590 122.820 0.065 0.000 2.488 156 A HA 0.113 4.433 4.320 0.000 0.000 0.249 156 A C 0.171 177.816 177.584 0.102 0.000 1.083 156 A CA 0.010 52.087 52.037 0.068 0.000 0.768 156 A CB 0.106 19.142 19.000 0.060 0.000 1.017 156 A HN 0.373 nan 8.150 nan 0.000 0.496 157 D N 0.627 121.106 120.400 0.132 0.000 2.837 157 D HA -0.216 4.424 4.640 0.000 0.000 0.230 157 D C 1.436 177.820 176.300 0.139 0.000 1.152 157 D CA 1.287 55.433 54.000 0.243 0.000 0.736 157 D CB -0.676 40.342 40.800 0.364 0.000 1.084 157 D HN 0.948 nan 8.370 nan 0.000 0.429 158 R N -0.249 120.281 120.500 0.050 0.000 2.103 158 R HA -0.153 4.187 4.340 0.000 0.000 0.242 158 R C 2.045 178.316 176.300 -0.048 0.000 1.142 158 R CA 1.636 57.753 56.100 0.029 0.000 0.960 158 R CB -0.811 29.523 30.300 0.057 0.000 0.858 158 R HN 0.272 nan 8.270 nan 0.000 0.439 159 V N 1.181 120.974 119.914 -0.202 0.000 2.407 159 V HA -0.191 3.929 4.120 0.000 0.000 0.248 159 V C 1.681 177.587 176.094 -0.314 0.000 1.055 159 V CA 1.611 63.714 62.300 -0.328 0.000 1.049 159 V CB -0.463 31.042 31.823 -0.531 0.000 0.662 159 V HN 0.375 nan 8.190 nan 0.000 0.455 160 F N 0.049 120.007 119.950 0.015 0.000 2.802 160 F HA 0.134 4.661 4.527 0.000 0.000 0.300 160 F C 2.165 177.971 175.800 0.009 0.000 1.168 160 F CA 0.514 58.520 58.000 0.009 0.000 1.433 160 F CB -0.060 38.945 39.000 0.008 0.000 1.115 160 F HN 0.068 nan 8.300 nan 0.000 0.582 161 R N -0.272 120.299 120.500 0.118 0.000 2.543 161 R HA 0.258 4.598 4.340 0.000 0.000 0.323 161 R C 1.248 177.572 176.300 0.040 0.000 1.002 161 R CA 0.399 56.548 56.100 0.082 0.000 1.106 161 R CB 0.659 31.008 30.300 0.081 0.000 1.280 161 R HN 0.216 nan 8.270 nan 0.000 0.549 162 G N 1.509 110.319 108.800 0.017 0.000 2.168 162 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 162 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 162 G C 0.629 175.527 174.900 -0.002 0.000 0.997 162 G CA 0.122 45.222 45.100 -0.001 0.000 0.708 162 G HN 0.313 nan 8.290 nan 0.000 0.520 163 L N 0.037 121.262 121.223 0.004 0.000 2.599 163 L HA 0.132 4.472 4.340 0.000 0.000 0.230 163 L C 1.855 178.734 176.870 0.014 0.000 1.141 163 L CA 0.680 55.528 54.840 0.013 0.000 0.877 163 L CB -0.320 41.761 42.059 0.037 0.000 1.009 163 L HN 0.326 nan 8.230 nan 0.000 0.447 164 T N -0.461 114.091 114.554 -0.004 0.000 2.788 164 T HA 0.252 4.602 4.350 0.000 0.000 0.287 164 T C 1.387 176.085 174.700 -0.003 0.000 1.007 164 T CA 0.366 62.466 62.100 -0.000 0.000 1.005 164 T CB 1.777 70.622 68.868 -0.038 0.000 1.012 164 T HN 0.311 nan 8.240 nan 0.000 0.530 165 G N 0.920 109.724 108.800 0.006 0.000 2.433 165 G HA2 -0.096 3.864 3.960 0.000 0.000 0.216 165 G HA3 -0.096 3.864 3.960 0.000 0.000 0.216 165 G C 1.731 176.628 174.900 -0.005 0.000 1.186 165 G CA 0.841 45.941 45.100 0.001 0.000 0.779 165 G HN 0.840 nan 8.290 nan 0.000 0.543 166 A N 0.670 123.484 122.820 -0.011 0.000 2.070 166 A HA 0.212 4.532 4.320 0.000 0.000 0.220 166 A C 2.570 180.140 177.584 -0.024 0.000 1.159 166 A CA 1.908 53.934 52.037 -0.018 0.000 0.656 166 A CB -0.744 18.233 19.000 -0.038 0.000 0.800 166 A HN 0.506 nan 8.150 nan 0.000 0.453 167 G N -0.292 108.493 108.800 -0.026 0.000 2.414 167 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 167 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 167 G C 1.757 176.649 174.900 -0.013 0.000 1.188 167 G CA 0.768 45.855 45.100 -0.023 0.000 0.783 167 G HN 0.549 nan 8.290 nan 0.000 0.537 168 R N 0.169 120.662 120.500 -0.012 0.000 2.081 168 R HA 0.001 4.341 4.340 0.000 0.000 0.235 168 R C 2.847 179.142 176.300 -0.008 0.000 1.131 168 R CA 1.241 57.334 56.100 -0.011 0.000 0.960 168 R CB -0.239 30.051 30.300 -0.016 0.000 0.856 168 R HN 0.302 nan 8.270 nan 0.000 0.436 169 R N 0.089 120.585 120.500 -0.007 0.000 2.075 169 R HA -0.095 4.245 4.340 0.000 0.000 0.232 169 R C 2.029 178.328 176.300 -0.002 0.000 1.126 169 R CA 1.547 57.645 56.100 -0.003 0.000 0.963 169 R CB -0.492 29.809 30.300 0.002 0.000 0.858 169 R HN 0.193 nan 8.270 nan 0.000 0.435 170 N N 1.221 119.919 118.700 -0.004 0.000 2.289 170 N HA -0.127 4.613 4.740 0.000 0.000 0.184 170 N C 1.240 176.749 175.510 -0.002 0.000 1.016 170 N CA 1.038 54.086 53.050 -0.004 0.000 0.872 170 N CB 0.104 38.586 38.487 -0.010 0.000 0.973 170 N HN 0.084 nan 8.380 nan 0.000 0.433 171 R N -0.645 119.854 120.500 -0.003 0.000 2.328 171 R HA 0.129 4.469 4.340 0.000 0.000 0.200 171 R C 0.684 176.983 176.300 -0.001 0.000 0.983 171 R CA 0.564 56.663 56.100 -0.001 0.000 1.062 171 R CB -0.189 30.110 30.300 -0.001 0.000 0.956 171 R HN 0.312 nan 8.270 nan 0.000 0.479 172 G N 1.215 110.014 108.800 -0.001 0.000 2.198 172 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 172 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 172 G C 0.466 175.365 174.900 -0.002 0.000 1.025 172 G CA -0.014 45.086 45.100 -0.000 0.000 0.769 172 G HN 0.342 nan 8.290 nan 0.000 0.507 173 L N 0.221 121.441 121.223 -0.004 0.000 2.592 173 L HA 0.148 4.488 4.340 0.000 0.000 0.227 173 L C 2.607 179.472 176.870 -0.008 0.000 1.127 173 L CA 0.692 55.528 54.840 -0.007 0.000 0.884 173 L CB 0.001 42.054 42.059 -0.010 0.000 1.065 173 L HN 0.268 nan 8.230 nan 0.000 0.457 174 S N 0.397 116.094 115.700 -0.006 0.000 2.365 174 S HA -0.113 4.357 4.470 0.000 0.000 0.221 174 S C 1.316 175.912 174.600 -0.007 0.000 1.037 174 S CA 1.204 59.400 58.200 -0.006 0.000 1.060 174 S CB -0.547 62.652 63.200 -0.002 0.000 0.974 174 S HN 0.533 nan 8.310 nan 0.000 0.427 175 G N 0.616 109.414 108.800 -0.004 0.000 2.441 175 G HA2 0.232 4.192 3.960 0.000 0.000 0.243 175 G HA3 0.232 4.192 3.960 0.000 0.000 0.243 175 G C 0.244 175.141 174.900 -0.006 0.000 1.281 175 G CA -0.385 44.712 45.100 -0.004 0.000 0.854 175 G HN 0.379 nan 8.290 nan 0.000 0.560 176 K N 1.633 122.029 120.400 -0.007 0.000 2.353 176 K HA 0.171 4.491 4.320 0.000 0.000 0.195 176 K C 1.469 178.065 176.600 -0.006 0.000 1.031 176 K CA 0.404 56.687 56.287 -0.008 0.000 1.079 176 K CB 1.006 33.500 32.500 -0.010 0.000 0.857 176 K HN 0.536 nan 8.250 nan 0.000 0.535 177 G N 1.076 109.873 108.800 -0.005 0.000 3.392 177 G HA2 0.088 4.048 3.960 0.000 0.000 0.185 177 G HA3 0.088 4.048 3.960 0.000 0.000 0.185 177 G C -1.005 173.893 174.900 -0.003 0.000 1.206 177 G CA -0.472 44.626 45.100 -0.004 0.000 0.776 177 G HN -0.061 nan 8.290 nan 0.000 0.697 178 K N 0.932 121.331 120.400 -0.002 0.000 2.504 178 K HA 0.270 4.590 4.320 0.000 0.000 0.278 178 K C 1.091 177.691 176.600 -0.001 0.000 1.025 178 K CA 1.361 57.647 56.287 -0.001 0.000 1.093 178 K CB -0.076 32.424 32.500 -0.001 0.000 0.873 178 K HN 1.263 nan 8.250 nan 0.000 0.483 179 G N 2.108 110.907 108.800 -0.000 0.000 2.213 179 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 179 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 179 G C 0.254 175.154 174.900 -0.000 0.000 0.991 179 G CA 0.402 45.502 45.100 0.000 0.000 0.629 179 G HN 0.773 nan 8.290 nan 0.000 0.517 180 S N 0.031 115.730 115.700 -0.001 0.000 2.506 180 S HA 0.526 4.996 4.470 0.000 0.000 0.245 180 S C 1.020 175.618 174.600 -0.002 0.000 1.088 180 S CA 0.631 58.830 58.200 -0.002 0.000 1.099 180 S CB 0.805 64.003 63.200 -0.003 0.000 0.805 180 S HN 0.332 nan 8.310 nan 0.000 0.461 181 E N 2.043 122.242 120.200 -0.001 0.000 2.112 181 E HA 0.057 4.407 4.350 0.000 0.000 0.190 181 E C 1.658 178.257 176.600 -0.001 0.000 0.979 181 E CA 0.804 57.203 56.400 -0.001 0.000 0.814 181 E CB 0.053 29.752 29.700 -0.001 0.000 0.762 181 E HN 0.399 nan 8.360 nan 0.000 0.460 182 K N -0.030 120.370 120.400 -0.000 0.000 2.367 182 K HA 0.123 4.443 4.320 0.000 0.000 0.194 182 K C 1.836 178.436 176.600 0.000 0.000 1.027 182 K CA 1.056 57.343 56.287 0.000 0.000 1.075 182 K CB 0.529 33.029 32.500 0.000 0.000 0.845 182 K HN 0.283 nan 8.250 nan 0.000 0.529 183 T N -1.237 113.317 114.554 -0.000 0.000 2.837 183 T HA 0.024 4.374 4.350 0.000 0.000 0.248 183 T C 1.264 175.963 174.700 -0.002 0.000 1.033 183 T CA -0.042 62.057 62.100 -0.001 0.000 1.150 183 T CB 0.083 68.950 68.868 -0.001 0.000 0.865 183 T HN 0.017 nan 8.240 nan 0.000 0.425 184 R N 2.668 123.166 120.500 -0.003 0.000 2.441 184 R HA 0.273 4.613 4.340 0.000 0.000 0.284 184 R C -1.568 174.730 176.300 -0.003 0.000 1.070 184 R CA -1.640 54.458 56.100 -0.004 0.000 1.047 184 R CB 0.906 31.202 30.300 -0.006 0.000 1.016 184 R HN 0.203 nan 8.270 nan 0.000 0.477 185 P HA -0.005 nan 4.420 nan 0.000 0.227 185 P C -0.495 176.804 177.300 -0.002 0.000 1.161 185 P CA 0.571 63.669 63.100 -0.004 0.000 0.788 185 P CB 0.460 32.158 31.700 -0.003 0.000 0.822 186 S N -1.966 113.734 115.700 0.000 0.000 2.550 186 S HA 0.352 4.822 4.470 0.000 0.000 0.270 186 S C 0.634 175.236 174.600 0.003 0.000 1.145 186 S CA -0.825 57.377 58.200 0.002 0.000 0.852 186 S CB 0.883 64.085 63.200 0.005 0.000 1.119 186 S HN -0.146 nan 8.310 nan 0.000 0.465 187 L N 1.275 122.500 121.223 0.004 0.000 2.027 187 L HA 0.031 4.371 4.340 0.000 0.000 0.206 187 L C 3.000 179.873 176.870 0.005 0.000 1.074 187 L CA 1.363 56.206 54.840 0.004 0.000 0.745 187 L CB -0.418 41.645 42.059 0.005 0.000 0.898 187 L HN 0.830 nan 8.230 nan 0.000 0.433 188 R N 0.168 120.671 120.500 0.006 0.000 2.081 188 R HA -0.177 4.163 4.340 0.000 0.000 0.235 188 R C 2.561 178.864 176.300 0.005 0.000 1.131 188 R CA 1.767 57.871 56.100 0.006 0.000 0.960 188 R CB -0.165 30.140 30.300 0.008 0.000 0.856 188 R HN 0.453 nan 8.270 nan 0.000 0.436 189 S N 0.043 115.745 115.700 0.004 0.000 2.447 189 S HA -0.032 4.438 4.470 0.000 0.000 0.233 189 S C 1.079 175.680 174.600 0.002 0.000 1.006 189 S CA 0.816 59.017 58.200 0.003 0.000 0.957 189 S CB -0.074 63.127 63.200 0.003 0.000 0.773 189 S HN 0.330 nan 8.310 nan 0.000 0.507 190 N N 1.356 120.057 118.700 0.002 0.000 2.295 190 N HA 0.215 4.955 4.740 0.000 0.000 0.221 190 N C 1.041 176.551 175.510 0.002 0.000 1.129 190 N CA 0.637 53.688 53.050 0.001 0.000 0.836 190 N CB 0.393 38.880 38.487 0.001 0.000 1.040 190 N HN 0.665 nan 8.380 nan 0.000 0.494 191 G N 0.791 109.592 108.800 0.002 0.000 2.168 191 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 191 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 191 G C 0.722 175.623 174.900 0.002 0.000 0.997 191 G CA 0.488 45.589 45.100 0.002 0.000 0.708 191 G HN 0.668 nan 8.290 nan 0.000 0.520 192 G N -0.752 108.050 108.800 0.003 0.000 2.350 192 G HA2 -0.223 3.737 3.960 0.000 0.000 0.298 192 G HA3 -0.223 3.737 3.960 0.000 0.000 0.298 192 G C 0.521 175.422 174.900 0.002 0.000 1.037 192 G CA 1.116 46.218 45.100 0.003 0.000 1.074 192 G HN 1.052 nan 8.290 nan 0.000 0.511 193 K N -0.647 119.754 120.400 0.002 0.000 2.438 193 K HA 0.530 4.850 4.320 0.000 0.000 0.205 193 K C 1.312 177.913 176.600 0.002 0.000 1.033 193 K CA 0.364 56.652 56.287 0.001 0.000 1.089 193 K CB 0.971 33.471 32.500 0.001 0.000 0.857 193 K HN 0.583 nan 8.250 nan 0.000 0.522 194 A N 0.000 122.821 122.820 0.002 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.038 52.037 0.002 0.000 0.836 194 A CB 0.000 19.001 19.000 0.002 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486