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 3ngb_1_F DATA FIRST_RESID 3 DATA SEQUENCE VLTQSPGTLS LSPGETAIIS cRTSQYGSXX LAWYQQRPGQ APRLVIYSGS DATA SEQUENCE TRAAGIPDRF SGSRWGPDYN LTISNLESGD FGVYYcQQYX XXXEFFGQGT DATA SEQUENCE KVQVDIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LRSPVTKSFN RGEC 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.044 176.094 -0.083 0.000 1.182 3 V CA 0.000 62.192 62.300 -0.179 0.000 1.235 3 V CB 0.000 31.647 31.823 -0.293 0.000 1.184 4 L N 2.349 123.543 121.223 -0.049 0.000 2.282 4 L HA 0.760 5.100 4.340 0.000 0.000 0.288 4 L C -0.109 176.783 176.870 0.038 0.000 1.033 4 L CA -0.057 54.782 54.840 -0.002 0.000 0.807 4 L CB 1.718 43.779 42.059 0.002 0.000 1.209 4 L HN 0.115 nan 8.230 nan 0.000 0.423 5 T N 2.955 117.541 114.554 0.053 0.000 2.874 5 T HA 0.250 4.600 4.350 0.000 0.000 0.321 5 T C -0.312 174.453 174.700 0.107 0.000 1.075 5 T CA -0.342 61.803 62.100 0.075 0.000 0.966 5 T CB 1.044 69.951 68.868 0.065 0.000 1.001 5 T HN 0.495 nan 8.240 nan 0.000 0.476 6 Q N 2.551 122.427 119.800 0.128 0.000 2.222 6 Q HA 0.665 5.005 4.340 0.000 0.000 0.252 6 Q C -0.668 175.422 176.000 0.151 0.000 0.926 6 Q CA -0.526 55.380 55.803 0.171 0.000 0.899 6 Q CB 0.846 29.708 28.738 0.206 0.000 1.250 6 Q HN 0.772 nan 8.270 nan 0.000 0.441 7 S N 2.333 118.129 115.700 0.159 0.000 2.552 7 S HA 0.600 5.071 4.470 0.000 0.000 0.272 7 S C -2.943 171.716 174.600 0.098 0.000 1.150 7 S CA -1.212 57.056 58.200 0.114 0.000 0.849 7 S CB 1.568 64.823 63.200 0.091 0.000 1.113 7 S HN 0.459 nan 8.310 nan 0.000 0.458 8 P HA 0.403 nan 4.420 nan 0.000 0.297 8 P C 1.037 178.381 177.300 0.073 0.000 1.303 8 P CA -0.223 62.913 63.100 0.058 0.000 0.753 8 P CB 0.139 31.858 31.700 0.033 0.000 1.281 9 G N -1.587 107.252 108.800 0.064 0.000 2.492 9 G HA2 0.059 4.019 3.960 0.000 0.000 0.214 9 G HA3 0.059 4.019 3.960 0.000 0.000 0.214 9 G C -0.204 174.734 174.900 0.063 0.000 1.147 9 G CA 0.619 45.762 45.100 0.071 0.000 0.809 9 G HN 0.499 nan 8.290 nan 0.000 0.533 10 T N 0.074 114.657 114.554 0.048 0.000 2.971 10 T HA 0.498 4.848 4.350 0.000 0.000 0.304 10 T C -1.839 172.879 174.700 0.030 0.000 1.038 10 T CA -0.392 61.734 62.100 0.044 0.000 1.007 10 T CB 2.509 71.396 68.868 0.032 0.000 1.055 10 T HN 0.029 nan 8.240 nan 0.000 0.451 11 L N 3.045 124.295 121.223 0.045 0.000 2.372 11 L HA 0.632 4.972 4.340 0.000 0.000 0.273 11 L C -0.576 176.331 176.870 0.061 0.000 0.989 11 L CA -0.178 54.680 54.840 0.031 0.000 0.841 11 L CB 1.561 43.631 42.059 0.019 0.000 1.225 11 L HN 0.608 nan 8.230 nan 0.000 0.414 12 S N 6.157 121.878 115.700 0.036 0.000 2.422 12 S HA 0.791 5.261 4.470 0.000 0.000 0.298 12 S C -0.408 174.250 174.600 0.097 0.000 1.118 12 S CA -0.404 57.844 58.200 0.080 0.000 1.083 12 S CB 0.466 63.679 63.200 0.022 0.000 0.971 12 S HN 0.513 nan 8.310 nan 0.000 0.478 13 L N 1.486 122.816 121.223 0.178 0.000 2.403 13 L HA 0.585 4.925 4.340 0.000 0.000 0.253 13 L C -0.270 176.753 176.870 0.254 0.000 1.045 13 L CA -0.823 54.113 54.840 0.160 0.000 0.845 13 L CB 2.297 44.404 42.059 0.079 0.000 1.447 13 L HN 0.437 nan 8.230 nan 0.000 0.411 14 S N 0.107 115.923 115.700 0.193 0.000 2.608 14 S HA 0.439 4.909 4.470 0.000 0.000 0.291 14 S C -2.549 172.181 174.600 0.216 0.000 1.146 14 S CA -1.184 57.141 58.200 0.208 0.000 1.043 14 S CB 1.522 64.805 63.200 0.137 0.000 1.037 14 S HN 0.330 nan 8.310 nan 0.000 0.520 15 P HA 0.196 nan 4.420 nan 0.000 0.257 15 P C 0.725 178.081 177.300 0.093 0.000 1.359 15 P CA 0.709 63.939 63.100 0.217 0.000 1.239 15 P CB -0.352 31.474 31.700 0.211 0.000 1.549 16 G N 1.985 110.808 108.800 0.038 0.000 3.511 16 G HA2 -0.111 3.849 3.960 0.000 0.000 0.218 16 G HA3 -0.111 3.849 3.960 0.000 0.000 0.218 16 G C 0.250 175.134 174.900 -0.027 0.000 1.001 16 G CA -0.373 44.728 45.100 0.002 0.000 0.877 16 G HN 0.408 nan 8.290 nan 0.000 0.450 17 E N 0.698 120.887 120.200 -0.018 0.000 3.056 17 E HA 0.461 4.811 4.350 0.000 0.000 0.275 17 E C 0.264 176.812 176.600 -0.088 0.000 1.468 17 E CA 0.641 57.018 56.400 -0.038 0.000 1.219 17 E CB 0.217 29.909 29.700 -0.014 0.000 1.119 17 E HN 0.359 nan 8.360 nan 0.000 0.710 18 T N -2.295 112.201 114.554 -0.097 0.000 2.812 18 T HA 0.628 4.979 4.350 0.000 0.000 0.282 18 T C -0.657 173.955 174.700 -0.147 0.000 0.990 18 T CA -1.070 60.946 62.100 -0.140 0.000 0.960 18 T CB 1.501 70.291 68.868 -0.129 0.000 0.948 18 T HN 0.484 nan 8.240 nan 0.000 0.438 19 A N 4.347 127.047 122.820 -0.201 0.000 2.276 19 A HA 0.720 5.040 4.320 0.000 0.000 0.300 19 A C 0.002 177.455 177.584 -0.217 0.000 1.235 19 A CA -0.890 51.027 52.037 -0.201 0.000 0.867 19 A CB -0.142 18.708 19.000 -0.250 0.000 1.137 19 A HN 0.940 nan 8.150 nan 0.000 0.527 20 I N 4.524 124.994 120.570 -0.166 0.000 2.390 20 I HA 0.358 4.529 4.170 0.000 0.000 0.283 20 I C -0.439 175.593 176.117 -0.141 0.000 1.016 20 I CA -0.106 61.097 61.300 -0.162 0.000 1.151 20 I CB 1.071 39.005 38.000 -0.111 0.000 1.293 20 I HN 0.673 nan 8.210 nan 0.000 0.458 21 I N 6.214 126.661 120.570 -0.205 0.000 2.436 21 I HA 0.560 4.730 4.170 0.000 0.000 0.289 21 I C -0.223 175.832 176.117 -0.102 0.000 1.010 21 I CA 0.002 61.221 61.300 -0.136 0.000 1.098 21 I CB 1.629 39.536 38.000 -0.155 0.000 1.266 21 I HN 0.619 nan 8.210 nan 0.000 0.434 22 S N 6.369 122.123 115.700 0.090 0.000 2.648 22 S HA 0.664 5.134 4.470 0.000 0.000 0.305 22 S C -0.863 173.982 174.600 0.408 0.000 1.094 22 S CA -0.712 57.633 58.200 0.241 0.000 0.983 22 S CB 1.770 65.067 63.200 0.162 0.000 1.101 22 S HN 0.803 nan 8.310 nan 0.000 0.514 23 c N 1.953 120.838 118.600 0.475 0.000 2.522 23 c HA 0.624 5.194 4.570 0.000 0.000 0.344 23 c C -0.341 173.903 174.090 0.258 0.000 1.104 23 c CA -0.419 56.099 56.329 0.315 0.000 1.317 23 c CB 0.107 42.707 42.510 0.150 0.000 1.896 23 c HN 1.073 nan 8.230 nan 0.000 0.443 24 R N 3.444 124.052 120.500 0.181 0.000 2.312 24 R HA 0.656 4.996 4.340 0.000 0.000 0.311 24 R C -0.396 175.973 176.300 0.115 0.000 1.004 24 R CA 0.159 56.355 56.100 0.158 0.000 0.902 24 R CB 1.442 31.806 30.300 0.107 0.000 1.073 24 R HN 0.764 nan 8.270 nan 0.000 0.457 25 T N 1.203 115.839 114.554 0.137 0.000 2.900 25 T HA 0.217 4.567 4.350 0.000 0.000 0.295 25 T C 1.022 175.776 174.700 0.089 0.000 1.044 25 T CA -0.352 61.802 62.100 0.090 0.000 0.995 25 T CB 1.511 70.428 68.868 0.082 0.000 1.072 25 T HN 0.761 nan 8.240 nan 0.000 0.473 26 S N 3.507 119.231 115.700 0.041 0.000 2.374 26 S HA 0.034 4.505 4.470 0.000 0.000 0.207 26 S C 1.071 175.710 174.600 0.065 0.000 1.042 26 S CA 0.283 58.502 58.200 0.032 0.000 1.034 26 S CB -0.749 62.443 63.200 -0.015 0.000 1.018 26 S HN 0.836 nan 8.310 nan 0.000 0.419 27 Q N 0.708 120.514 119.800 0.010 0.000 2.396 27 Q HA 0.359 4.699 4.340 0.000 0.000 0.221 27 Q C -1.416 174.621 176.000 0.062 0.000 1.025 27 Q CA -0.752 55.018 55.803 -0.054 0.000 0.946 27 Q CB 0.481 29.153 28.738 -0.111 0.000 1.224 27 Q HN 0.690 nan 8.270 nan 0.000 0.539 28 Y N -1.432 118.923 120.300 0.092 0.000 2.425 28 Y HA 0.820 5.371 4.550 0.000 0.000 0.344 28 Y C -0.174 175.781 175.900 0.091 0.000 0.969 28 Y CA -0.753 57.408 58.100 0.101 0.000 1.052 28 Y CB 1.436 39.970 38.460 0.123 0.000 1.215 28 Y HN 0.620 nan 8.280 nan 0.000 0.451 29 G N 0.787 109.655 108.800 0.113 0.000 3.166 29 G HA2 0.566 4.526 3.960 0.000 0.000 0.267 29 G HA3 0.566 4.526 3.960 0.000 0.000 0.267 29 G C -1.150 173.671 174.900 -0.131 0.000 1.256 29 G CA -1.181 43.855 45.100 -0.107 0.000 0.859 29 G HN 0.647 nan 8.290 nan 0.000 0.590 34 A N 2.730 125.242 122.820 -0.513 0.000 2.479 34 A HA 0.916 5.236 4.320 0.000 0.000 0.296 34 A C -2.316 174.863 177.584 -0.675 0.000 1.121 34 A CA -0.465 51.310 52.037 -0.437 0.000 0.743 34 A CB 1.299 20.094 19.000 -0.341 0.000 1.323 34 A HN 0.662 nan 8.150 nan 0.000 0.415 35 W N -0.658 120.440 121.300 -0.336 0.000 2.761 35 W HA 0.692 5.352 4.660 0.000 0.000 0.340 35 W C -1.179 175.138 176.519 -0.337 0.000 1.072 35 W CA -0.051 57.180 57.345 -0.189 0.000 1.215 35 W CB 1.525 30.968 29.460 -0.028 0.000 1.420 35 W HN 0.607 nan 8.180 nan 0.000 0.519 36 Y N 0.954 121.549 120.300 0.491 0.000 2.499 36 Y HA 0.348 4.898 4.550 0.000 0.000 0.347 36 Y C -0.176 175.896 175.900 0.286 0.000 0.987 36 Y CA -1.326 56.986 58.100 0.353 0.000 1.044 36 Y CB 2.341 41.007 38.460 0.343 0.000 1.245 36 Y HN 0.279 nan 8.280 nan 0.000 0.461 37 Q N 3.116 123.063 119.800 0.245 0.000 2.333 37 Q HA 0.300 4.640 4.340 0.000 0.000 0.265 37 Q C -1.433 174.515 176.000 -0.087 0.000 0.989 37 Q CA -0.794 54.892 55.803 -0.195 0.000 0.842 37 Q CB 1.606 30.241 28.738 -0.171 0.000 1.262 37 Q HN 0.777 nan 8.270 nan 0.000 0.451 38 Q N 4.734 124.442 119.800 -0.154 0.000 2.413 38 Q HA 0.334 4.674 4.340 0.000 0.000 0.258 38 Q C -1.062 174.905 176.000 -0.056 0.000 1.037 38 Q CA -0.451 55.341 55.803 -0.019 0.000 0.764 38 Q CB 0.976 29.791 28.738 0.129 0.000 1.217 38 Q HN 0.583 nan 8.270 nan 0.000 0.490 39 R N 3.490 123.975 120.500 -0.025 0.000 2.490 39 R HA 0.313 4.653 4.340 0.000 0.000 0.278 39 R C -2.283 174.031 176.300 0.023 0.000 1.069 39 R CA -1.795 54.309 56.100 0.007 0.000 1.080 39 R CB 0.393 30.710 30.300 0.028 0.000 1.030 39 R HN 0.477 nan 8.270 nan 0.000 0.491 40 P HA -0.130 nan 4.420 nan 0.000 0.253 40 P C 0.575 177.890 177.300 0.024 0.000 1.159 40 P CA 1.435 64.554 63.100 0.031 0.000 0.779 40 P CB 0.230 31.950 31.700 0.033 0.000 0.745 41 G N 2.518 111.330 108.800 0.020 0.000 2.304 41 G HA2 -0.273 3.687 3.960 0.000 0.000 0.252 41 G HA3 -0.273 3.687 3.960 0.000 0.000 0.252 41 G C 0.243 175.149 174.900 0.009 0.000 1.014 41 G CA -0.117 44.990 45.100 0.013 0.000 0.619 41 G HN 0.557 nan 8.290 nan 0.000 0.525 42 Q N 0.497 120.304 119.800 0.013 0.000 2.249 42 Q HA 0.694 5.035 4.340 0.000 0.000 0.226 42 Q C 0.589 176.592 176.000 0.005 0.000 0.983 42 Q CA -0.209 55.600 55.803 0.010 0.000 0.930 42 Q CB 1.111 29.859 28.738 0.016 0.000 1.193 42 Q HN 0.769 nan 8.270 nan 0.000 0.508 43 A N 1.479 124.300 122.820 0.001 0.000 2.371 43 A HA 0.405 4.725 4.320 0.000 0.000 0.257 43 A C -2.150 175.438 177.584 0.006 0.000 1.089 43 A CA -1.131 50.900 52.037 -0.009 0.000 0.794 43 A CB -0.470 18.522 19.000 -0.013 0.000 1.029 43 A HN 0.409 nan 8.150 nan 0.000 0.488 44 P HA 0.241 nan 4.420 nan 0.000 0.268 44 P C -0.383 176.965 177.300 0.080 0.000 1.208 44 P CA 0.080 63.201 63.100 0.035 0.000 0.777 44 P CB 0.388 32.053 31.700 -0.058 0.000 0.875 45 R N 2.138 122.745 120.500 0.177 0.000 2.575 45 R HA 0.438 4.778 4.340 0.000 0.000 0.293 45 R C -1.211 175.298 176.300 0.348 0.000 0.983 45 R CA -1.078 55.137 56.100 0.192 0.000 0.887 45 R CB 0.846 31.199 30.300 0.088 0.000 1.184 45 R HN 0.315 nan 8.270 nan 0.000 0.445 46 L N 5.688 127.109 121.223 0.329 0.000 2.433 46 L HA 0.111 4.451 4.340 0.000 0.000 0.275 46 L C -0.113 176.805 176.870 0.080 0.000 1.128 46 L CA 0.607 55.578 54.840 0.217 0.000 0.875 46 L CB 1.323 43.501 42.059 0.199 0.000 1.171 46 L HN 0.648 nan 8.230 nan 0.000 0.463 47 V N 5.632 125.557 119.914 0.019 0.000 2.599 47 V HA 0.243 4.363 4.120 0.000 0.000 0.237 47 V C 0.606 176.711 176.094 0.018 0.000 1.081 47 V CA 0.423 62.698 62.300 -0.041 0.000 1.107 47 V CB 0.196 31.972 31.823 -0.079 0.000 0.808 47 V HN 0.565 nan 8.190 nan 0.000 0.486 48 I N 0.343 120.964 120.570 0.085 0.000 2.689 48 I HA 0.492 4.663 4.170 0.000 0.000 0.299 48 I C -0.888 175.301 176.117 0.120 0.000 1.059 48 I CA -0.769 60.590 61.300 0.098 0.000 1.055 48 I CB 1.695 39.818 38.000 0.205 0.000 1.243 48 I HN 0.442 nan 8.210 nan 0.000 0.425 49 Y N 1.453 121.754 120.300 0.003 0.000 2.644 49 Y HA 0.580 5.130 4.550 0.000 0.000 0.338 49 Y C 0.783 176.676 175.900 -0.011 0.000 1.119 49 Y CA -0.981 57.086 58.100 -0.055 0.000 1.060 49 Y CB 1.332 39.747 38.460 -0.074 0.000 1.294 49 Y HN 0.620 nan 8.280 nan 0.000 0.472 50 S N -0.206 115.582 115.700 0.147 0.000 2.981 50 S HA -0.174 4.296 4.470 0.000 0.000 0.274 50 S C 1.141 175.779 174.600 0.063 0.000 1.297 50 S CA 2.301 60.555 58.200 0.090 0.000 1.266 50 S CB -1.698 61.565 63.200 0.105 0.000 1.542 50 S HN 2.661 nan 8.310 nan 0.000 0.674 51 G N -0.799 108.046 108.800 0.075 0.000 2.561 51 G HA2 -0.194 3.766 3.960 0.000 0.000 0.203 51 G HA3 -0.194 3.766 3.960 0.000 0.000 0.203 51 G C 0.632 175.663 174.900 0.219 0.000 1.101 51 G CA 0.881 46.117 45.100 0.227 0.000 0.711 51 G HN 2.040 nan 8.290 nan 0.000 0.511 52 S N -0.585 115.158 115.700 0.073 0.000 2.800 52 S HA 0.373 4.844 4.470 0.000 0.000 0.266 52 S C 0.180 174.735 174.600 -0.075 0.000 1.029 52 S CA 1.071 59.291 58.200 0.034 0.000 1.302 52 S CB 0.669 63.891 63.200 0.037 0.000 1.212 52 S HN 0.706 nan 8.310 nan 0.000 0.683 53 T N 3.538 117.966 114.554 -0.210 0.000 2.761 53 T HA 0.333 4.683 4.350 0.000 0.000 0.296 53 T C -0.066 174.365 174.700 -0.449 0.000 0.934 53 T CA -0.209 61.664 62.100 -0.377 0.000 1.091 53 T CB 0.758 69.258 68.868 -0.613 0.000 0.896 53 T HN 0.349 nan 8.240 nan 0.000 0.515 54 R N 2.260 122.623 120.500 -0.228 0.000 2.389 54 R HA 0.498 4.838 4.340 0.000 0.000 0.295 54 R C 0.347 176.614 176.300 -0.055 0.000 1.075 54 R CA -0.450 55.586 56.100 -0.108 0.000 1.005 54 R CB 0.297 30.585 30.300 -0.020 0.000 0.987 54 R HN 0.760 nan 8.270 nan 0.000 0.452 55 A N 3.285 126.144 122.820 0.066 0.000 2.346 55 A HA 0.462 4.782 4.320 0.000 0.000 0.252 55 A C -0.214 177.455 177.584 0.142 0.000 1.089 55 A CA -0.077 52.110 52.037 0.251 0.000 0.797 55 A CB 0.441 19.586 19.000 0.240 0.000 1.047 55 A HN 0.902 nan 8.150 nan 0.000 0.494 56 A N -0.315 122.593 122.820 0.147 0.000 2.492 56 A HA 0.489 4.809 4.320 0.000 0.000 0.254 56 A C 1.462 179.082 177.584 0.061 0.000 1.091 56 A CA 0.697 52.788 52.037 0.089 0.000 0.768 56 A CB -0.982 18.064 19.000 0.076 0.000 1.028 56 A HN 2.721 nan 8.150 nan 0.000 0.498 57 G N 1.537 110.368 108.800 0.051 0.000 2.157 57 G HA2 -0.171 3.789 3.960 0.000 0.000 0.248 57 G HA3 -0.171 3.789 3.960 0.000 0.000 0.248 57 G C 0.028 174.951 174.900 0.038 0.000 0.979 57 G CA 0.151 45.277 45.100 0.043 0.000 0.650 57 G HN 0.680 nan 8.290 nan 0.000 0.529 58 I N 1.673 122.263 120.570 0.035 0.000 2.353 58 I HA 0.327 4.497 4.170 0.000 0.000 0.293 58 I C -1.753 174.426 176.117 0.104 0.000 0.992 58 I CA -2.757 58.555 61.300 0.020 0.000 1.268 58 I CB 0.785 38.755 38.000 -0.051 0.000 1.387 58 I HN -0.149 nan 8.210 nan 0.000 0.478 59 P HA 0.025 nan 4.420 nan 0.000 0.266 59 P C 0.440 177.864 177.300 0.206 0.000 1.195 59 P CA -0.064 63.157 63.100 0.203 0.000 0.768 59 P CB 0.492 32.346 31.700 0.257 0.000 0.838 60 D N 2.863 123.324 120.400 0.103 0.000 2.378 60 D HA -0.148 4.492 4.640 0.000 0.000 0.222 60 D C 1.165 177.483 176.300 0.031 0.000 0.980 60 D CA 0.924 54.962 54.000 0.064 0.000 0.907 60 D CB -0.275 40.541 40.800 0.027 0.000 0.899 60 D HN 0.322 nan 8.370 nan 0.000 0.527 61 R N -0.585 119.918 120.500 0.005 0.000 2.096 61 R HA 0.003 4.343 4.340 0.000 0.000 0.235 61 R C 0.428 176.596 176.300 -0.219 0.000 1.127 61 R CA 0.441 56.455 56.100 -0.143 0.000 0.968 61 R CB -0.354 29.797 30.300 -0.248 0.000 0.861 61 R HN 0.182 nan 8.270 nan 0.000 0.440 62 F N 0.984 120.891 119.950 -0.072 0.000 2.471 62 F HA 0.068 4.596 4.527 0.000 0.000 0.353 62 F C 0.725 176.464 175.800 -0.102 0.000 1.113 62 F CA 0.217 58.155 58.000 -0.103 0.000 1.262 62 F CB 1.023 39.979 39.000 -0.072 0.000 1.146 62 F HN -0.025 nan 8.300 nan 0.000 0.578 63 S N 0.610 116.330 115.700 0.034 0.000 2.558 63 S HA 0.747 5.217 4.470 0.000 0.000 0.277 63 S C -0.866 173.692 174.600 -0.070 0.000 1.143 63 S CA -0.864 57.325 58.200 -0.018 0.000 0.865 63 S CB 1.186 64.362 63.200 -0.041 0.000 1.102 63 S HN 0.994 nan 8.310 nan 0.000 0.454 64 G N 0.539 109.321 108.800 -0.029 0.000 2.481 64 G HA2 0.776 4.737 3.960 0.000 0.000 0.315 64 G HA3 0.776 4.737 3.960 0.000 0.000 0.315 64 G C -0.603 174.326 174.900 0.049 0.000 1.231 64 G CA -0.444 44.658 45.100 0.004 0.000 0.968 64 G HN 1.567 nan 8.290 nan 0.000 0.482 65 S N -0.128 115.621 115.700 0.082 0.000 2.632 65 S HA 0.822 5.292 4.470 0.000 0.000 0.289 65 S C -0.688 173.956 174.600 0.073 0.000 1.115 65 S CA -0.985 57.250 58.200 0.059 0.000 0.889 65 S CB 2.555 65.764 63.200 0.014 0.000 1.116 65 S HN 0.838 nan 8.310 nan 0.000 0.486 66 R N 0.780 121.282 120.500 0.003 0.000 2.514 66 R HA 0.420 4.760 4.340 0.000 0.000 0.296 66 R C -2.069 174.246 176.300 0.024 0.000 1.012 66 R CA -0.560 55.449 56.100 -0.152 0.000 0.897 66 R CB 1.341 31.513 30.300 -0.215 0.000 1.184 66 R HN 0.929 nan 8.270 nan 0.000 0.440 67 W N 7.258 128.394 121.300 -0.273 0.000 2.451 67 W HA 0.336 4.996 4.660 0.000 0.000 0.285 67 W C -0.337 176.070 176.519 -0.186 0.000 1.024 67 W CA 0.178 57.412 57.345 -0.185 0.000 1.421 67 W CB 0.826 30.217 29.460 -0.115 0.000 1.319 67 W HN 0.986 nan 8.180 nan 0.000 0.366 68 G N 5.019 113.499 108.800 -0.535 0.000 2.527 68 G HA2 -0.337 3.624 3.960 0.000 0.000 0.262 68 G HA3 -0.337 3.624 3.960 0.000 0.000 0.262 68 G C -1.975 172.712 174.900 -0.355 0.000 1.153 68 G CA 0.332 45.085 45.100 -0.578 0.000 0.954 68 G HN 0.264 nan 8.290 nan 0.000 0.552 69 P HA 0.262 nan 4.420 nan 0.000 0.235 69 P C -0.204 177.121 177.300 0.043 0.000 1.177 69 P CA 1.024 64.104 63.100 -0.033 0.000 0.785 69 P CB 0.094 31.785 31.700 -0.015 0.000 0.885 70 D N -0.482 119.886 120.400 -0.053 0.000 2.274 70 D HA 0.263 4.903 4.640 0.000 0.000 0.239 70 D C -0.555 175.769 176.300 0.040 0.000 1.104 70 D CA -0.159 53.886 54.000 0.075 0.000 0.840 70 D CB 0.272 41.112 40.800 0.068 0.000 1.100 70 D HN 0.006 nan 8.370 nan 0.000 0.477 71 Y N 1.320 121.723 120.300 0.172 0.000 2.419 71 Y HA 0.488 5.039 4.550 0.000 0.000 0.328 71 Y C 0.430 176.501 175.900 0.286 0.000 1.162 71 Y CA -0.844 57.408 58.100 0.254 0.000 1.174 71 Y CB 1.138 39.798 38.460 0.333 0.000 1.228 71 Y HN 0.192 nan 8.280 nan 0.000 0.473 72 N N 1.486 120.388 118.700 0.337 0.000 2.296 72 N HA 0.423 5.163 4.740 0.000 0.000 0.294 72 N C -2.047 173.368 175.510 -0.159 0.000 1.033 72 N CA -0.612 52.488 53.050 0.083 0.000 0.839 72 N CB 1.846 40.346 38.487 0.021 0.000 1.395 72 N HN 0.463 nan 8.380 nan 0.000 0.479 73 L N 1.704 122.606 121.223 -0.535 0.000 2.319 73 L HA 0.657 4.997 4.340 0.000 0.000 0.281 73 L C -0.505 176.064 176.870 -0.503 0.000 1.005 73 L CA -0.118 54.237 54.840 -0.809 0.000 0.828 73 L CB 1.533 42.567 42.059 -1.709 0.000 1.227 73 L HN 0.499 nan 8.230 nan 0.000 0.415 74 T N 5.429 119.773 114.554 -0.350 0.000 2.861 74 T HA 0.715 5.065 4.350 0.000 0.000 0.287 74 T C -0.809 173.704 174.700 -0.311 0.000 1.003 74 T CA -0.370 61.556 62.100 -0.290 0.000 0.977 74 T CB 0.676 69.420 68.868 -0.206 0.000 0.996 74 T HN 0.368 nan 8.240 nan 0.000 0.448 75 I N 3.943 124.287 120.570 -0.376 0.000 2.377 75 I HA 0.369 4.539 4.170 0.000 0.000 0.293 75 I C 1.422 177.316 176.117 -0.372 0.000 0.987 75 I CA -0.020 60.968 61.300 -0.519 0.000 1.185 75 I CB 1.969 39.589 38.000 -0.634 0.000 1.341 75 I HN 0.654 nan 8.210 nan 0.000 0.455 76 S N 3.165 118.653 115.700 -0.354 0.000 2.357 76 S HA -0.030 4.440 4.470 0.000 0.000 0.221 76 S C 0.835 175.313 174.600 -0.202 0.000 1.031 76 S CA 1.174 59.236 58.200 -0.230 0.000 0.982 76 S CB -0.186 62.903 63.200 -0.184 0.000 0.853 76 S HN 0.701 nan 8.310 nan 0.000 0.458 77 N N 0.930 119.492 118.700 -0.231 0.000 2.640 77 N HA 0.307 5.047 4.740 0.000 0.000 0.262 77 N C -1.643 173.755 175.510 -0.186 0.000 1.174 77 N CA -0.303 52.648 53.050 -0.166 0.000 0.791 77 N CB 0.133 38.554 38.487 -0.109 0.000 1.279 77 N HN -0.083 nan 8.380 nan 0.000 0.535 78 L N 1.709 122.809 121.223 -0.204 0.000 2.543 78 L HA 0.084 4.424 4.340 0.000 0.000 0.285 78 L C 1.185 177.993 176.870 -0.102 0.000 1.236 78 L CA 1.138 55.832 54.840 -0.244 0.000 0.871 78 L CB 0.146 41.999 42.059 -0.344 0.000 1.121 78 L HN 0.492 nan 8.230 nan 0.000 0.501 79 E N 0.533 120.696 120.200 -0.062 0.000 2.447 79 E HA 0.374 4.724 4.350 0.000 0.000 0.251 79 E C 0.468 177.216 176.600 0.248 0.000 0.910 79 E CA -0.667 55.784 56.400 0.085 0.000 0.841 79 E CB 1.264 31.004 29.700 0.067 0.000 1.403 79 E HN 0.463 nan 8.360 nan 0.000 0.400 80 S N -0.304 115.535 115.700 0.233 0.000 2.474 80 S HA -0.043 4.427 4.470 0.000 0.000 0.235 80 S C 1.354 176.124 174.600 0.283 0.000 0.997 80 S CA 0.977 59.337 58.200 0.267 0.000 0.949 80 S CB -0.022 63.262 63.200 0.141 0.000 0.766 80 S HN 0.657 nan 8.310 nan 0.000 0.517 81 G N 0.413 109.349 108.800 0.228 0.000 3.062 81 G HA2 0.071 4.031 3.960 0.000 0.000 0.228 81 G HA3 0.071 4.031 3.960 0.000 0.000 0.228 81 G C 0.472 175.499 174.900 0.211 0.000 1.094 81 G CA -0.186 45.032 45.100 0.197 0.000 0.782 81 G HN 0.296 nan 8.290 nan 0.000 0.541 82 D N 0.404 120.916 120.400 0.187 0.000 2.355 82 D HA 0.089 4.730 4.640 0.000 0.000 0.218 82 D C 0.166 176.524 176.300 0.096 0.000 1.004 82 D CA -0.052 54.045 54.000 0.161 0.000 0.880 82 D CB 0.087 40.891 40.800 0.007 0.000 0.911 82 D HN 0.239 nan 8.370 nan 0.000 0.528 83 F N 0.374 120.421 119.950 0.160 0.000 2.429 83 F HA 0.487 5.014 4.527 0.000 0.000 0.348 83 F C 1.559 177.407 175.800 0.079 0.000 1.109 83 F CA 0.450 58.532 58.000 0.136 0.000 1.232 83 F CB 1.432 40.486 39.000 0.090 0.000 1.157 83 F HN -0.039 nan 8.300 nan 0.000 0.564 84 G N 0.708 109.649 108.800 0.236 0.000 2.441 84 G HA2 0.300 4.260 3.960 0.000 0.000 0.222 84 G HA3 0.300 4.260 3.960 0.000 0.000 0.222 84 G C -2.130 172.761 174.900 -0.014 0.000 1.254 84 G CA -0.354 44.777 45.100 0.052 0.000 0.959 84 G HN 0.695 nan 8.290 nan 0.000 0.474 85 V N 0.284 120.089 119.914 -0.182 0.000 2.588 85 V HA 0.811 4.931 4.120 0.000 0.000 0.304 85 V C -1.585 174.240 176.094 -0.448 0.000 1.042 85 V CA -0.910 61.255 62.300 -0.226 0.000 0.877 85 V CB 1.265 32.953 31.823 -0.225 0.000 0.996 85 V HN 0.714 nan 8.190 nan 0.000 0.425 86 Y N 6.020 126.201 120.300 -0.198 0.000 2.352 86 Y HA 0.692 5.242 4.550 0.000 0.000 0.339 86 Y C -0.616 175.227 175.900 -0.095 0.000 0.992 86 Y CA -0.424 57.655 58.100 -0.036 0.000 1.100 86 Y CB 1.820 40.348 38.460 0.114 0.000 1.192 86 Y HN 0.621 nan 8.280 nan 0.000 0.458 87 Y N 1.446 122.052 120.300 0.510 0.000 2.468 87 Y HA 0.556 5.106 4.550 0.000 0.000 0.342 87 Y C 0.103 176.228 175.900 0.376 0.000 1.021 87 Y CA -1.525 56.838 58.100 0.438 0.000 1.079 87 Y CB 1.345 40.058 38.460 0.422 0.000 1.226 87 Y HN 0.728 nan 8.280 nan 0.000 0.460 88 c N 1.715 120.451 118.600 0.227 0.000 2.366 88 c HA 0.798 5.368 4.570 0.000 0.000 0.345 88 c C -0.597 173.348 174.090 -0.243 0.000 1.209 88 c CA -0.582 55.498 56.329 -0.415 0.000 2.050 88 c CB 1.134 43.082 42.510 -0.937 0.000 2.359 88 c HN 0.907 nan 8.230 nan 0.000 0.527 89 Q N 1.624 121.153 119.800 -0.451 0.000 2.331 89 Q HA 0.467 4.807 4.340 0.000 0.000 0.272 89 Q C -1.739 173.986 176.000 -0.457 0.000 1.062 89 Q CA -0.064 55.434 55.803 -0.507 0.000 0.806 89 Q CB 2.087 30.487 28.738 -0.563 0.000 1.312 89 Q HN 0.960 nan 8.270 nan 0.000 0.431 90 Q N 3.661 123.253 119.800 -0.346 0.000 2.414 90 Q HA 0.331 4.671 4.340 0.000 0.000 0.256 90 Q C -1.575 174.378 176.000 -0.079 0.000 0.974 90 Q CA -0.166 55.469 55.803 -0.281 0.000 0.723 90 Q CB 0.783 29.415 28.738 -0.176 0.000 1.281 90 Q HN 0.770 nan 8.270 nan 0.000 0.470 97 F N 1.143 121.087 119.950 -0.009 0.000 2.422 97 F HA 0.679 5.206 4.527 0.000 0.000 0.333 97 F C 0.259 175.985 175.800 -0.124 0.000 1.095 97 F CA -0.826 57.195 58.000 0.035 0.000 1.038 97 F CB 0.797 39.813 39.000 0.027 0.000 1.156 97 F HN -0.226 nan 8.300 nan 0.000 0.483 98 F N 0.150 120.195 119.950 0.158 0.000 2.613 98 F HA 0.764 5.291 4.527 0.000 0.000 0.342 98 F C 0.720 176.590 175.800 0.116 0.000 1.066 98 F CA -1.148 56.907 58.000 0.091 0.000 1.002 98 F CB 1.131 40.129 39.000 -0.004 0.000 1.319 98 F HN 0.487 nan 8.300 nan 0.000 0.495 99 G N -0.265 108.748 108.800 0.356 0.000 2.462 99 G HA2 0.371 4.331 3.960 0.000 0.000 0.319 99 G HA3 0.371 4.331 3.960 0.000 0.000 0.319 99 G C 0.101 175.226 174.900 0.376 0.000 1.171 99 G CA -0.534 44.740 45.100 0.291 0.000 0.920 99 G HN 0.572 nan 8.290 nan 0.000 0.499 100 Q N 0.136 120.106 119.800 0.282 0.000 2.439 100 Q HA 0.152 4.492 4.340 0.000 0.000 0.211 100 Q C 0.972 177.185 176.000 0.355 0.000 0.978 100 Q CA 0.988 56.956 55.803 0.275 0.000 0.897 100 Q CB -0.511 28.336 28.738 0.181 0.000 0.956 100 Q HN 1.761 nan 8.270 nan 0.000 0.483 101 G N -0.119 108.885 108.800 0.339 0.000 2.663 101 G HA2 -0.118 3.842 3.960 0.000 0.000 0.686 101 G HA3 -0.118 3.842 3.960 0.000 0.000 0.686 101 G C -0.923 174.003 174.900 0.043 0.000 1.288 101 G CA -0.322 44.811 45.100 0.054 0.000 0.836 101 G HN 0.230 nan 8.290 nan 0.000 0.584 102 T N 0.810 115.354 114.554 -0.016 0.000 3.011 102 T HA 0.507 4.857 4.350 0.000 0.000 0.303 102 T C -0.088 174.654 174.700 0.071 0.000 0.997 102 T CA -0.613 61.528 62.100 0.069 0.000 1.007 102 T CB 1.679 70.622 68.868 0.125 0.000 1.017 102 T HN 0.732 nan 8.240 nan 0.000 0.443 103 K N 3.256 123.697 120.400 0.069 0.000 2.248 103 K HA 0.529 4.849 4.320 0.000 0.000 0.281 103 K C -0.110 176.574 176.600 0.139 0.000 1.054 103 K CA -0.670 55.672 56.287 0.091 0.000 0.903 103 K CB 0.476 33.021 32.500 0.075 0.000 1.077 103 K HN 0.492 nan 8.250 nan 0.000 0.474 104 V N 2.982 123.018 119.914 0.203 0.000 2.333 104 V HA 0.378 4.499 4.120 0.000 0.000 0.274 104 V C -0.723 175.631 176.094 0.433 0.000 1.028 104 V CA -0.690 61.757 62.300 0.244 0.000 0.851 104 V CB 0.756 32.689 31.823 0.184 0.000 1.000 104 V HN 0.870 nan 8.190 nan 0.000 0.456 105 Q N 3.907 123.944 119.800 0.395 0.000 2.413 105 Q HA 0.793 5.133 4.340 0.000 0.000 0.276 105 Q C -0.280 175.867 176.000 0.246 0.000 1.099 105 Q CA -1.080 54.912 55.803 0.314 0.000 0.814 105 Q CB 2.376 31.199 28.738 0.142 0.000 1.379 105 Q HN 0.997 nan 8.270 nan 0.000 0.436 106 V N -0.983 118.785 119.914 -0.242 0.000 3.032 106 V HA 0.229 4.350 4.120 0.000 0.000 0.307 106 V C -0.468 175.661 176.094 0.059 0.000 1.097 106 V CA 0.083 62.257 62.300 -0.210 0.000 1.191 106 V CB 0.836 32.395 31.823 -0.440 0.000 0.964 106 V HN 0.955 nan 8.190 nan 0.000 0.494 107 D N 2.542 123.020 120.400 0.130 0.000 2.323 107 D HA 0.346 4.986 4.640 0.000 0.000 0.242 107 D C -0.278 176.131 176.300 0.181 0.000 1.347 107 D CA -0.490 53.636 54.000 0.210 0.000 0.988 107 D CB 0.763 41.726 40.800 0.272 0.000 1.314 107 D HN 0.668 nan 8.370 nan 0.000 0.564 108 I N 3.393 124.023 120.570 0.100 0.000 2.752 108 I HA -0.043 4.128 4.170 0.000 0.000 0.286 108 I C 1.256 177.384 176.117 0.017 0.000 1.180 108 I CA 0.367 61.686 61.300 0.031 0.000 1.404 108 I CB 0.215 38.190 38.000 -0.041 0.000 1.389 108 I HN 0.077 nan 8.210 nan 0.000 0.549 109 K N 7.332 127.754 120.400 0.037 0.000 2.219 109 K HA 0.331 4.651 4.320 0.000 0.000 0.258 109 K C 0.422 176.914 176.600 -0.179 0.000 1.008 109 K CA -0.149 56.148 56.287 0.016 0.000 0.928 109 K CB 1.027 33.583 32.500 0.094 0.000 0.983 109 K HN 0.688 nan 8.250 nan 0.000 0.484 110 R N -0.726 119.590 120.500 -0.307 0.000 2.917 110 R HA 0.267 4.607 4.340 0.000 0.000 0.092 110 R C -0.887 175.333 176.300 -0.132 0.000 0.538 110 R CA -0.643 55.294 56.100 -0.271 0.000 0.340 110 R CB 0.254 30.305 30.300 -0.415 0.000 0.324 110 R HN 0.595 nan 8.270 nan 0.000 0.318 111 T N -0.341 114.140 114.554 -0.122 0.000 2.916 111 T HA 0.540 4.890 4.350 0.000 0.000 0.298 111 T C 0.001 174.784 174.700 0.139 0.000 1.031 111 T CA -0.827 61.291 62.100 0.030 0.000 0.993 111 T CB 2.067 70.945 68.868 0.017 0.000 1.045 111 T HN 0.293 nan 8.240 nan 0.000 0.454 112 V N 2.058 122.106 119.914 0.224 0.000 2.752 112 V HA 0.410 4.530 4.120 0.000 0.000 0.306 112 V C 0.915 177.157 176.094 0.248 0.000 1.099 112 V CA 0.730 63.207 62.300 0.295 0.000 1.240 112 V CB -0.404 31.538 31.823 0.197 0.000 0.887 112 V HN 1.312 nan 8.190 nan 0.000 0.499 113 A N 4.033 127.049 122.820 0.327 0.000 2.485 113 A HA 0.958 5.278 4.320 0.000 0.000 0.292 113 A C -0.303 177.403 177.584 0.204 0.000 1.147 113 A CA -0.315 51.859 52.037 0.227 0.000 0.750 113 A CB 1.801 20.922 19.000 0.202 0.000 1.331 113 A HN 1.434 nan 8.150 nan 0.000 0.419 114 A N 1.117 124.000 122.820 0.104 0.000 2.288 114 A HA 0.749 5.069 4.320 0.000 0.000 0.320 114 A C -2.829 174.740 177.584 -0.026 0.000 1.217 114 A CA -1.648 50.403 52.037 0.023 0.000 0.840 114 A CB 0.180 19.198 19.000 0.029 0.000 1.179 114 A HN 0.444 nan 8.150 nan 0.000 0.504 115 P HA 0.155 nan 4.420 nan 0.000 0.275 115 P C -0.059 177.186 177.300 -0.092 0.000 1.276 115 P CA 0.039 63.065 63.100 -0.123 0.000 0.782 115 P CB 0.778 32.209 31.700 -0.449 0.000 0.851 116 S N 2.769 118.461 115.700 -0.013 0.000 2.437 116 S HA 0.225 4.695 4.470 0.000 0.000 0.304 116 S C 0.269 174.747 174.600 -0.204 0.000 1.167 116 S CA -0.632 57.498 58.200 -0.116 0.000 1.106 116 S CB -0.570 62.614 63.200 -0.027 0.000 1.099 116 S HN 0.129 nan 8.310 nan 0.000 0.524 117 V N 4.649 124.377 119.914 -0.311 0.000 2.607 117 V HA 0.502 4.622 4.120 0.000 0.000 0.289 117 V C -0.063 175.737 176.094 -0.490 0.000 1.053 117 V CA -0.334 61.819 62.300 -0.244 0.000 0.996 117 V CB 0.211 31.924 31.823 -0.183 0.000 0.995 117 V HN 0.838 nan 8.190 nan 0.000 0.476 118 F N 3.009 122.913 119.950 -0.077 0.000 2.979 118 F HA 0.779 5.306 4.527 0.000 0.000 0.370 118 F C -0.059 175.584 175.800 -0.263 0.000 1.320 118 F CA -0.798 57.085 58.000 -0.194 0.000 1.095 118 F CB 1.379 40.225 39.000 -0.257 0.000 1.553 118 F HN 0.304 nan 8.300 nan 0.000 0.493 119 I N -0.109 120.258 120.570 -0.339 0.000 2.746 119 I HA 0.310 4.480 4.170 0.000 0.000 0.290 119 I C -2.197 173.485 176.117 -0.724 0.000 1.600 119 I CA -0.322 60.767 61.300 -0.351 0.000 1.019 119 I CB 1.680 39.566 38.000 -0.190 0.000 1.426 119 I HN 0.402 nan 8.210 nan 0.000 0.460 120 F N 7.083 126.980 119.950 -0.089 0.000 2.610 120 F HA 0.514 5.041 4.527 0.000 0.000 0.355 120 F C -2.319 173.352 175.800 -0.214 0.000 1.140 120 F CA -1.730 56.201 58.000 -0.116 0.000 1.037 120 F CB 1.093 40.059 39.000 -0.057 0.000 1.287 120 F HN 0.162 nan 8.300 nan 0.000 0.457 121 P HA 0.204 nan 4.420 nan 0.000 0.270 121 P C -2.325 174.972 177.300 -0.004 0.000 1.223 121 P CA -0.858 62.161 63.100 -0.136 0.000 0.785 121 P CB 0.083 31.802 31.700 0.032 0.000 0.923 122 P HA 0.082 nan 4.420 nan 0.000 0.271 122 P C -0.275 177.017 177.300 -0.013 0.000 1.238 122 P CA -0.049 62.997 63.100 -0.089 0.000 0.794 122 P CB 0.243 31.790 31.700 -0.255 0.000 0.959 123 S N -0.805 114.876 115.700 -0.032 0.000 2.704 123 S HA 0.355 4.825 4.470 0.000 0.000 0.305 123 S C 0.278 174.879 174.600 0.003 0.000 1.107 123 S CA -0.595 57.605 58.200 -0.000 0.000 0.993 123 S CB 1.088 64.283 63.200 -0.009 0.000 1.110 123 S HN 0.288 nan 8.310 nan 0.000 0.534 124 D N -0.019 120.392 120.400 0.018 0.000 2.349 124 D HA 0.068 4.708 4.640 0.000 0.000 0.215 124 D C 1.209 177.515 176.300 0.009 0.000 1.016 124 D CA 0.501 54.514 54.000 0.022 0.000 0.870 124 D CB 0.107 40.925 40.800 0.031 0.000 0.917 124 D HN 0.817 nan 8.370 nan 0.000 0.524 125 E N 0.423 120.623 120.200 -0.000 0.000 2.340 125 E HA -0.047 4.303 4.350 0.000 0.000 0.194 125 E C 1.750 178.341 176.600 -0.015 0.000 0.996 125 E CA 0.064 56.461 56.400 -0.006 0.000 0.869 125 E CB 0.333 30.029 29.700 -0.007 0.000 0.835 125 E HN 0.095 nan 8.360 nan 0.000 0.493 126 Q N 0.166 119.950 119.800 -0.026 0.000 2.331 126 Q HA 0.023 4.363 4.340 0.000 0.000 0.203 126 Q C 1.912 177.888 176.000 -0.041 0.000 0.944 126 Q CA 0.330 56.109 55.803 -0.041 0.000 0.892 126 Q CB 0.283 28.983 28.738 -0.062 0.000 0.983 126 Q HN 0.336 nan 8.270 nan 0.000 0.482 127 L N 0.120 121.325 121.223 -0.030 0.000 2.313 127 L HA -0.050 4.290 4.340 0.000 0.000 0.214 127 L C 1.906 178.774 176.870 -0.003 0.000 1.119 127 L CA 0.741 55.571 54.840 -0.017 0.000 0.809 127 L CB -0.051 42.011 42.059 0.005 0.000 0.933 127 L HN 0.063 nan 8.230 nan 0.000 0.449 128 K N -0.255 120.143 120.400 -0.004 0.000 2.486 128 K HA -0.022 4.298 4.320 0.000 0.000 0.194 128 K C 1.953 178.550 176.600 -0.005 0.000 1.033 128 K CA 1.080 57.367 56.287 -0.000 0.000 1.004 128 K CB 0.174 32.675 32.500 0.001 0.000 0.798 128 K HN 0.316 nan 8.250 nan 0.000 0.495 129 S N -1.429 114.264 115.700 -0.011 0.000 2.511 129 S HA 0.288 4.758 4.470 0.000 0.000 0.214 129 S C 1.098 175.689 174.600 -0.014 0.000 0.997 129 S CA 0.185 58.377 58.200 -0.014 0.000 0.908 129 S CB 0.908 64.097 63.200 -0.019 0.000 0.803 129 S HN 0.361 nan 8.310 nan 0.000 0.504 130 G N 1.698 110.489 108.800 -0.015 0.000 1.844 130 G HA2 -0.027 3.933 3.960 0.000 0.000 0.177 130 G HA3 -0.027 3.933 3.960 0.000 0.000 0.177 130 G C 0.111 174.997 174.900 -0.024 0.000 1.010 130 G CA -0.098 44.994 45.100 -0.013 0.000 1.257 130 G HN 1.069 nan 8.290 nan 0.000 0.428 131 T N -0.030 114.503 114.554 -0.034 0.000 2.724 131 T HA 0.599 4.949 4.350 0.000 0.000 0.324 131 T C 0.314 174.959 174.700 -0.093 0.000 1.071 131 T CA 1.126 63.194 62.100 -0.052 0.000 1.061 131 T CB 1.349 70.185 68.868 -0.053 0.000 0.990 131 T HN 2.146 nan 8.240 nan 0.000 0.543 132 A N 1.294 124.027 122.820 -0.144 0.000 2.356 132 A HA 0.664 4.984 4.320 0.000 0.000 0.310 132 A C 0.041 177.466 177.584 -0.265 0.000 1.075 132 A CA -0.874 51.013 52.037 -0.250 0.000 0.746 132 A CB 1.520 20.253 19.000 -0.445 0.000 1.221 132 A HN 0.819 nan 8.150 nan 0.000 0.443 133 S N 0.199 115.755 115.700 -0.239 0.000 2.608 133 S HA 0.723 5.193 4.470 0.000 0.000 0.291 133 S C -0.360 174.090 174.600 -0.251 0.000 1.146 133 S CA -0.521 57.550 58.200 -0.216 0.000 1.043 133 S CB 1.606 64.719 63.200 -0.145 0.000 1.037 133 S HN 0.685 nan 8.310 nan 0.000 0.520 134 V N 2.137 121.888 119.914 -0.271 0.000 2.656 134 V HA 0.625 4.745 4.120 0.000 0.000 0.307 134 V C -0.747 175.280 176.094 -0.112 0.000 1.051 134 V CA -0.652 61.479 62.300 -0.283 0.000 0.893 134 V CB 1.873 33.344 31.823 -0.586 0.000 0.999 134 V HN 0.668 nan 8.190 nan 0.000 0.426 135 V N 2.530 122.503 119.914 0.097 0.000 2.735 135 V HA 0.524 4.644 4.120 0.000 0.000 0.310 135 V C -0.653 175.743 176.094 0.502 0.000 1.061 135 V CA -0.532 61.941 62.300 0.289 0.000 0.913 135 V CB 1.995 33.939 31.823 0.202 0.000 1.005 135 V HN 1.019 nan 8.190 nan 0.000 0.428 136 c N 6.722 125.612 118.600 0.482 0.000 2.654 136 c HA 0.643 5.213 4.570 0.000 0.000 0.315 136 c C -0.678 173.568 174.090 0.259 0.000 1.054 136 c CA -0.603 55.919 56.329 0.322 0.000 1.419 136 c CB -0.161 42.391 42.510 0.069 0.000 1.889 136 c HN 0.844 nan 8.230 nan 0.000 0.447 137 L N 6.327 127.770 121.223 0.367 0.000 2.319 137 L HA 0.650 4.990 4.340 0.000 0.000 0.280 137 L C -0.849 176.192 176.870 0.285 0.000 1.099 137 L CA 0.259 55.315 54.840 0.360 0.000 0.828 137 L CB 0.900 43.273 42.059 0.524 0.000 1.150 137 L HN 0.596 nan 8.230 nan 0.000 0.442 138 L N 5.840 127.185 121.223 0.203 0.000 2.387 138 L HA 0.447 4.787 4.340 0.000 0.000 0.259 138 L C 0.231 177.281 176.870 0.301 0.000 1.050 138 L CA -0.120 54.787 54.840 0.112 0.000 0.922 138 L CB 0.308 42.269 42.059 -0.162 0.000 1.280 138 L HN 0.669 nan 8.230 nan 0.000 0.449 139 N N 1.198 120.107 118.700 0.348 0.000 2.255 139 N HA 0.023 4.764 4.740 0.000 0.000 0.253 139 N C 0.017 175.775 175.510 0.414 0.000 1.313 139 N CA -0.109 53.155 53.050 0.358 0.000 0.912 139 N CB 0.345 39.048 38.487 0.360 0.000 1.145 139 N HN 0.383 nan 8.380 nan 0.000 0.511 140 N N -0.170 118.683 118.700 0.255 0.000 1.691 140 N HA -0.103 4.637 4.740 0.000 0.000 0.344 140 N C -0.943 174.729 175.510 0.270 0.000 1.264 140 N CA 1.072 54.216 53.050 0.157 0.000 0.780 140 N CB -0.849 37.690 38.487 0.087 0.000 1.003 140 N HN 0.448 nan 8.380 nan 0.000 0.515 141 F N -0.175 119.833 119.950 0.097 0.000 2.817 141 F HA 0.713 5.240 4.527 0.000 0.000 0.317 141 F C -1.525 174.457 175.800 0.302 0.000 1.168 141 F CA -1.394 56.647 58.000 0.067 0.000 0.911 141 F CB 1.300 40.202 39.000 -0.163 0.000 1.337 141 F HN 0.299 nan 8.300 nan 0.000 0.464 142 Y N 0.840 121.372 120.300 0.386 0.000 2.457 142 Y HA 0.567 5.117 4.550 0.000 0.000 0.322 142 Y C -3.149 173.062 175.900 0.518 0.000 1.218 142 Y CA -1.715 56.624 58.100 0.398 0.000 1.116 142 Y CB 2.266 40.843 38.460 0.195 0.000 1.335 142 Y HN 0.471 nan 8.280 nan 0.000 0.452 143 P HA 0.268 nan 4.420 nan 0.000 0.302 143 P C 0.276 177.592 177.300 0.026 0.000 1.301 143 P CA -0.090 62.556 63.100 -0.758 0.000 0.745 143 P CB 0.718 32.017 31.700 -0.669 0.000 1.331 144 R N -0.186 120.212 120.500 -0.171 0.000 2.057 144 R HA -0.079 4.261 4.340 0.000 0.000 0.229 144 R C -0.025 176.357 176.300 0.136 0.000 1.136 144 R CA 1.119 57.119 56.100 -0.168 0.000 0.952 144 R CB -0.632 29.281 30.300 -0.645 0.000 0.848 144 R HN 0.420 nan 8.270 nan 0.000 0.430 145 E N 0.327 120.518 120.200 -0.014 0.000 2.765 145 E HA 0.049 4.399 4.350 0.000 0.000 0.256 145 E C -1.076 175.543 176.600 0.031 0.000 0.935 145 E CA 1.044 57.435 56.400 -0.015 0.000 0.954 145 E CB 0.883 30.539 29.700 -0.075 0.000 0.908 145 E HN 0.424 nan 8.360 nan 0.000 0.500 146 A N 4.006 126.832 122.820 0.009 0.000 2.513 146 A HA 0.269 4.589 4.320 0.000 0.000 0.285 146 A C -0.729 176.819 177.584 -0.060 0.000 1.047 146 A CA -0.861 51.160 52.037 -0.026 0.000 0.864 146 A CB 0.777 19.700 19.000 -0.128 0.000 1.373 146 A HN 0.431 nan 8.150 nan 0.000 0.403 147 K N 2.835 123.199 120.400 -0.060 0.000 2.315 147 K HA 0.462 4.782 4.320 0.000 0.000 0.291 147 K C -0.887 175.654 176.600 -0.097 0.000 1.074 147 K CA -0.014 56.236 56.287 -0.061 0.000 0.936 147 K CB 0.343 32.814 32.500 -0.048 0.000 1.049 147 K HN 0.428 nan 8.250 nan 0.000 0.471 148 V N 4.929 124.775 119.914 -0.114 0.000 2.435 148 V HA 0.297 4.417 4.120 0.000 0.000 0.290 148 V C -0.382 175.588 176.094 -0.206 0.000 1.030 148 V CA -0.650 61.532 62.300 -0.197 0.000 0.881 148 V CB 1.378 33.065 31.823 -0.227 0.000 0.983 148 V HN 0.820 nan 8.190 nan 0.000 0.445 149 Q N 3.271 122.903 119.800 -0.279 0.000 2.315 149 Q HA 0.419 4.759 4.340 0.000 0.000 0.273 149 Q C -1.976 173.871 176.000 -0.255 0.000 1.053 149 Q CA -0.647 55.045 55.803 -0.184 0.000 0.817 149 Q CB 2.165 30.866 28.738 -0.062 0.000 1.326 149 Q HN 0.706 nan 8.270 nan 0.000 0.423 150 W N 2.414 123.744 121.300 0.051 0.000 2.448 150 W HA 0.536 5.197 4.660 0.000 0.000 0.339 150 W C -0.279 176.287 176.519 0.077 0.000 1.124 150 W CA -0.490 56.900 57.345 0.076 0.000 1.262 150 W CB 1.326 30.831 29.460 0.074 0.000 1.251 150 W HN 0.344 nan 8.180 nan 0.000 0.597 151 K N 1.512 122.150 120.400 0.397 0.000 2.535 151 K HA 0.418 4.738 4.320 0.000 0.000 0.250 151 K C -1.516 175.230 176.600 0.242 0.000 0.948 151 K CA -0.918 55.510 56.287 0.235 0.000 0.796 151 K CB 2.322 34.906 32.500 0.140 0.000 1.216 151 K HN 0.131 nan 8.250 nan 0.000 0.432 152 V N 3.643 123.633 119.914 0.127 0.000 2.288 152 V HA 0.076 4.196 4.120 0.000 0.000 0.266 152 V C -0.543 175.456 176.094 -0.159 0.000 1.048 152 V CA -0.448 61.846 62.300 -0.011 0.000 0.842 152 V CB 0.249 32.002 31.823 -0.116 0.000 1.064 152 V HN 0.840 nan 8.190 nan 0.000 0.472 153 D N 4.438 124.723 120.400 -0.192 0.000 2.812 153 D HA -0.177 4.463 4.640 0.000 0.000 0.237 153 D C 0.281 176.553 176.300 -0.047 0.000 1.162 153 D CA 0.756 54.681 54.000 -0.125 0.000 0.740 153 D CB -1.042 39.724 40.800 -0.057 0.000 1.000 153 D HN 0.835 nan 8.370 nan 0.000 0.416 154 N N -1.582 117.102 118.700 -0.026 0.000 2.648 154 N HA -0.071 4.669 4.740 0.000 0.000 0.265 154 N C -0.565 174.950 175.510 0.008 0.000 1.100 154 N CA 1.349 54.397 53.050 -0.003 0.000 0.715 154 N CB -1.065 37.418 38.487 -0.008 0.000 0.881 154 N HN 0.754 nan 8.380 nan 0.000 0.548 155 A N -0.203 122.629 122.820 0.020 0.000 2.555 155 A HA 0.586 4.907 4.320 0.000 0.000 0.297 155 A C -0.706 176.905 177.584 0.046 0.000 1.060 155 A CA -0.854 51.199 52.037 0.027 0.000 0.710 155 A CB 1.077 20.088 19.000 0.019 0.000 1.282 155 A HN 0.333 nan 8.150 nan 0.000 0.399 156 L N 1.793 123.043 121.223 0.044 0.000 2.499 156 L HA 0.405 4.745 4.340 0.000 0.000 0.273 156 L C -0.272 176.639 176.870 0.069 0.000 1.195 156 L CA 1.206 56.080 54.840 0.055 0.000 0.882 156 L CB 0.153 42.237 42.059 0.043 0.000 1.133 156 L HN 0.651 nan 8.230 nan 0.000 0.483 157 Q N 3.864 123.723 119.800 0.097 0.000 2.359 157 Q HA 0.771 5.112 4.340 0.000 0.000 0.274 157 Q C -1.128 174.948 176.000 0.127 0.000 1.074 157 Q CA -0.523 55.347 55.803 0.111 0.000 0.810 157 Q CB 2.227 31.051 28.738 0.144 0.000 1.342 157 Q HN 0.852 nan 8.270 nan 0.000 0.427 158 S N -1.953 113.809 115.700 0.104 0.000 2.633 158 S HA 0.696 5.166 4.470 0.000 0.000 0.271 158 S C 0.195 174.841 174.600 0.076 0.000 1.112 158 S CA -0.093 58.169 58.200 0.104 0.000 0.828 158 S CB 1.158 64.411 63.200 0.088 0.000 1.086 158 S HN 1.128 nan 8.310 nan 0.000 0.461 159 G N 0.988 109.832 108.800 0.073 0.000 2.154 159 G HA2 -0.099 3.861 3.960 0.000 0.000 0.186 159 G HA3 -0.099 3.861 3.960 0.000 0.000 0.186 159 G C -0.092 174.836 174.900 0.045 0.000 1.000 159 G CA 0.389 45.522 45.100 0.055 0.000 0.664 159 G HN 1.942 nan 8.290 nan 0.000 0.513 160 N N -0.861 117.869 118.700 0.050 0.000 2.393 160 N HA 0.240 4.980 4.740 0.000 0.000 0.256 160 N C -0.382 175.142 175.510 0.024 0.000 1.449 160 N CA 0.360 53.424 53.050 0.023 0.000 0.887 160 N CB -0.104 38.380 38.487 -0.005 0.000 1.374 160 N HN 0.176 nan 8.380 nan 0.000 0.503 161 S N 0.314 116.064 115.700 0.085 0.000 2.621 161 S HA 0.584 5.054 4.470 0.000 0.000 0.302 161 S C -0.673 174.002 174.600 0.125 0.000 1.093 161 S CA -0.551 57.736 58.200 0.145 0.000 1.017 161 S CB 2.048 65.431 63.200 0.303 0.000 1.077 161 S HN 0.237 nan 8.310 nan 0.000 0.517 162 Q N 1.256 121.141 119.800 0.143 0.000 2.350 162 Q HA 0.266 4.607 4.340 0.000 0.000 0.255 162 Q C -1.056 175.019 176.000 0.125 0.000 0.951 162 Q CA -0.301 55.567 55.803 0.108 0.000 0.751 162 Q CB 2.001 30.781 28.738 0.070 0.000 1.296 162 Q HN 0.621 nan 8.270 nan 0.000 0.453 163 E N 0.698 120.966 120.200 0.112 0.000 2.385 163 E HA 0.427 4.777 4.350 0.000 0.000 0.254 163 E C -0.208 176.448 176.600 0.094 0.000 1.228 163 E CA -0.393 56.071 56.400 0.107 0.000 0.956 163 E CB 1.016 30.770 29.700 0.089 0.000 1.116 163 E HN 0.306 nan 8.360 nan 0.000 0.507 164 S N 0.676 116.436 115.700 0.100 0.000 2.835 164 S HA 0.116 4.587 4.470 0.000 0.000 0.140 164 S C -1.135 173.533 174.600 0.115 0.000 1.131 164 S CA -0.441 57.815 58.200 0.093 0.000 1.110 164 S CB -0.033 63.214 63.200 0.079 0.000 1.683 164 S HN 0.240 nan 8.310 nan 0.000 0.473 165 V N 4.134 124.121 119.914 0.123 0.000 2.673 165 V HA 0.266 4.386 4.120 0.000 0.000 0.303 165 V C 1.501 177.684 176.094 0.149 0.000 1.046 165 V CA 0.708 63.102 62.300 0.157 0.000 1.126 165 V CB 0.817 32.709 31.823 0.115 0.000 0.934 165 V HN 0.860 nan 8.190 nan 0.000 0.487 166 T N 2.301 116.961 114.554 0.177 0.000 2.833 166 T HA 0.360 4.710 4.350 0.000 0.000 0.292 166 T C 0.026 174.829 174.700 0.173 0.000 1.031 166 T CA -0.783 61.399 62.100 0.137 0.000 0.937 166 T CB 0.786 69.711 68.868 0.094 0.000 1.256 166 T HN 0.559 nan 8.240 nan 0.000 0.551 167 E N 1.119 121.372 120.200 0.088 0.000 2.331 167 E HA 0.089 4.439 4.350 0.000 0.000 0.272 167 E C -0.167 176.385 176.600 -0.079 0.000 1.036 167 E CA -0.134 56.296 56.400 0.051 0.000 0.864 167 E CB 1.119 30.825 29.700 0.011 0.000 1.035 167 E HN 0.621 nan 8.360 nan 0.000 0.408 168 Q N 2.973 122.652 119.800 -0.201 0.000 2.262 168 Q HA -0.020 4.320 4.340 0.000 0.000 0.272 168 Q C -0.756 175.065 176.000 -0.298 0.000 1.076 168 Q CA -0.457 55.007 55.803 -0.564 0.000 0.905 168 Q CB 0.394 28.730 28.738 -0.670 0.000 1.182 168 Q HN 0.258 nan 8.270 nan 0.000 0.390 169 D N 1.773 122.007 120.400 -0.275 0.000 2.443 169 D HA -0.097 4.543 4.640 0.000 0.000 0.234 169 D C 0.871 177.082 176.300 -0.148 0.000 1.172 169 D CA 0.601 54.500 54.000 -0.168 0.000 0.878 169 D CB 0.891 41.605 40.800 -0.144 0.000 1.204 169 D HN 0.662 nan 8.370 nan 0.000 0.453 170 S N 0.064 115.702 115.700 -0.103 0.000 2.593 170 S HA 0.035 4.505 4.470 0.000 0.000 0.217 170 S C 1.132 175.683 174.600 -0.081 0.000 0.966 170 S CA 0.450 58.598 58.200 -0.086 0.000 0.914 170 S CB 0.384 63.545 63.200 -0.064 0.000 0.776 170 S HN 0.195 nan 8.310 nan 0.000 0.523 171 K N 1.655 122.003 120.400 -0.086 0.000 2.448 171 K HA 0.174 4.494 4.320 0.000 0.000 0.220 171 K C 1.338 177.883 176.600 -0.090 0.000 1.259 171 K CA 1.061 57.302 56.287 -0.076 0.000 0.810 171 K CB -0.275 32.190 32.500 -0.058 0.000 1.540 171 K HN 0.324 nan 8.250 nan 0.000 0.434 172 D N 0.309 120.652 120.400 -0.094 0.000 2.347 172 D HA 0.001 4.641 4.640 0.000 0.000 0.215 172 D C -0.492 175.719 176.300 -0.148 0.000 0.976 172 D CA 0.429 54.369 54.000 -0.100 0.000 0.884 172 D CB -0.025 40.730 40.800 -0.074 0.000 0.915 172 D HN -0.025 nan 8.370 nan 0.000 0.526 173 S N -0.069 115.521 115.700 -0.183 0.000 3.608 173 S HA -0.137 4.333 4.470 0.000 0.000 0.382 173 S C 0.163 174.583 174.600 -0.300 0.000 0.945 173 S CA 0.933 58.978 58.200 -0.257 0.000 1.256 173 S CB -2.162 60.881 63.200 -0.261 0.000 0.913 173 S HN 0.819 nan 8.310 nan 0.000 0.518 174 T N -1.482 112.882 114.554 -0.316 0.000 2.906 174 T HA 0.786 5.136 4.350 0.000 0.000 0.295 174 T C -0.382 174.025 174.700 -0.488 0.000 1.061 174 T CA -0.836 61.079 62.100 -0.308 0.000 1.000 174 T CB 1.345 70.127 68.868 -0.143 0.000 1.103 174 T HN 0.141 nan 8.240 nan 0.000 0.486 175 Y N 0.229 120.237 120.300 -0.487 0.000 2.593 175 Y HA 0.733 5.283 4.550 0.000 0.000 0.330 175 Y C 0.733 176.364 175.900 -0.448 0.000 1.223 175 Y CA -0.878 56.901 58.100 -0.535 0.000 1.350 175 Y CB 1.671 39.707 38.460 -0.707 0.000 1.499 175 Y HN 0.780 nan 8.280 nan 0.000 0.554 176 S N 1.002 116.768 115.700 0.110 0.000 2.603 176 S HA 0.451 4.921 4.470 0.000 0.000 0.274 176 S C -1.978 172.865 174.600 0.406 0.000 1.168 176 S CA -0.543 57.864 58.200 0.347 0.000 0.963 176 S CB 1.617 64.929 63.200 0.188 0.000 1.078 176 S HN 0.436 nan 8.310 nan 0.000 0.477 177 L N 2.953 124.455 121.223 0.466 0.000 2.333 177 L HA 0.939 5.279 4.340 0.000 0.000 0.269 177 L C -0.726 176.255 176.870 0.185 0.000 1.010 177 L CA -0.011 54.993 54.840 0.274 0.000 0.818 177 L CB 1.937 44.109 42.059 0.187 0.000 1.306 177 L HN 0.794 nan 8.230 nan 0.000 0.430 178 S N 1.142 116.931 115.700 0.148 0.000 2.649 178 S HA 0.703 5.173 4.470 0.000 0.000 0.274 178 S C -0.892 173.801 174.600 0.155 0.000 1.176 178 S CA -0.709 57.579 58.200 0.146 0.000 0.988 178 S CB 1.008 64.275 63.200 0.112 0.000 1.071 178 S HN 0.568 nan 8.310 nan 0.000 0.478 179 S N 1.947 117.778 115.700 0.219 0.000 2.690 179 S HA 0.898 5.368 4.470 0.000 0.000 0.291 179 S C -0.399 174.389 174.600 0.314 0.000 1.138 179 S CA -0.646 57.740 58.200 0.310 0.000 1.013 179 S CB 1.543 65.013 63.200 0.449 0.000 1.053 179 S HN 0.859 nan 8.310 nan 0.000 0.539 180 T N 2.418 117.116 114.554 0.240 0.000 3.032 180 T HA 0.393 4.744 4.350 0.000 0.000 0.312 180 T C -1.699 172.941 174.700 -0.100 0.000 1.078 180 T CA -0.477 61.650 62.100 0.045 0.000 1.028 180 T CB 1.130 70.008 68.868 0.017 0.000 1.091 180 T HN 0.324 nan 8.240 nan 0.000 0.457 181 L N 3.765 124.802 121.223 -0.310 0.000 2.345 181 L HA 0.561 4.901 4.340 0.000 0.000 0.274 181 L C -0.744 175.963 176.870 -0.271 0.000 0.999 181 L CA -0.226 54.376 54.840 -0.396 0.000 0.849 181 L CB 0.972 42.559 42.059 -0.787 0.000 1.220 181 L HN 0.714 nan 8.230 nan 0.000 0.422 182 T N 6.240 120.695 114.554 -0.166 0.000 2.770 182 T HA 0.630 4.980 4.350 0.000 0.000 0.283 182 T C 0.733 175.379 174.700 -0.089 0.000 0.988 182 T CA -0.179 61.846 62.100 -0.123 0.000 0.957 182 T CB 2.062 70.881 68.868 -0.083 0.000 0.930 182 T HN 0.522 nan 8.240 nan 0.000 0.443 183 L N 1.613 122.789 121.223 -0.080 0.000 3.878 183 L HA 0.578 4.918 4.340 0.000 0.000 0.207 183 L C 0.252 177.111 176.870 -0.018 0.000 1.209 183 L CA -0.559 54.260 54.840 -0.035 0.000 1.453 183 L CB 0.191 42.242 42.059 -0.014 0.000 1.818 183 L HN 0.730 nan 8.230 nan 0.000 0.806 184 S N -1.768 113.933 115.700 0.002 0.000 2.636 184 S HA 0.223 4.694 4.470 0.000 0.000 0.266 184 S C -0.201 174.428 174.600 0.049 0.000 1.147 184 S CA -0.650 57.558 58.200 0.014 0.000 0.815 184 S CB 2.107 65.322 63.200 0.025 0.000 1.119 184 S HN 0.276 nan 8.310 nan 0.000 0.470 185 K N -0.018 120.409 120.400 0.046 0.000 2.217 185 K HA 0.134 4.454 4.320 0.000 0.000 0.202 185 K C 1.904 178.578 176.600 0.125 0.000 1.051 185 K CA 1.180 57.517 56.287 0.084 0.000 0.952 185 K CB -0.592 31.938 32.500 0.051 0.000 0.736 185 K HN 0.679 nan 8.250 nan 0.000 0.453 186 A N 1.050 123.922 122.820 0.087 0.000 1.930 186 A HA -0.076 4.244 4.320 0.000 0.000 0.215 186 A C 1.304 178.944 177.584 0.093 0.000 1.176 186 A CA 1.464 53.547 52.037 0.076 0.000 0.632 186 A CB -0.201 18.828 19.000 0.048 0.000 0.819 186 A HN 0.302 nan 8.150 nan 0.000 0.445 187 D N -2.108 118.359 120.400 0.111 0.000 2.317 187 D HA -0.028 4.613 4.640 0.000 0.000 0.211 187 D C 1.323 177.750 176.300 0.211 0.000 0.966 187 D CA 0.785 54.865 54.000 0.133 0.000 0.876 187 D CB -0.174 40.691 40.800 0.108 0.000 0.927 187 D HN 0.634 nan 8.370 nan 0.000 0.519 188 Y N 1.258 121.609 120.300 0.086 0.000 2.389 188 Y HA 0.078 4.628 4.550 0.000 0.000 0.292 188 Y C 0.857 176.856 175.900 0.165 0.000 1.117 188 Y CA 0.603 58.776 58.100 0.120 0.000 1.195 188 Y CB 0.473 38.955 38.460 0.037 0.000 1.076 188 Y HN -0.250 nan 8.280 nan 0.000 0.548 189 E N 1.702 121.953 120.200 0.086 0.000 2.545 189 E HA 0.036 4.386 4.350 0.000 0.000 0.271 189 E C 0.169 176.728 176.600 -0.068 0.000 1.508 189 E CA 0.331 56.720 56.400 -0.017 0.000 1.774 189 E CB -0.166 29.574 29.700 0.068 0.000 1.460 189 E HN 0.619 nan 8.360 nan 0.000 0.449 190 K N -0.553 119.775 120.400 -0.120 0.000 2.562 190 K HA 0.143 4.463 4.320 0.000 0.000 0.218 190 K C 0.486 176.786 176.600 -0.500 0.000 1.374 190 K CA -0.041 56.090 56.287 -0.261 0.000 0.996 190 K CB 1.127 33.469 32.500 -0.263 0.000 1.127 190 K HN 0.148 nan 8.250 nan 0.000 0.603 191 H N 0.068 119.053 119.070 -0.142 0.000 2.927 191 H HA 0.269 4.826 4.556 0.000 0.000 0.316 191 H C 0.384 175.520 175.328 -0.319 0.000 1.403 191 H CA -0.487 55.429 56.048 -0.220 0.000 1.288 191 H CB 1.941 31.558 29.762 -0.243 0.000 1.944 191 H HN -0.101 nan 8.280 nan 0.000 0.629 192 K N -0.482 119.743 120.400 -0.292 0.000 2.585 192 K HA 0.268 4.588 4.320 0.000 0.000 0.198 192 K C -0.235 176.050 176.600 -0.525 0.000 1.403 192 K CA 0.097 56.189 56.287 -0.325 0.000 1.021 192 K CB 0.503 32.874 32.500 -0.215 0.000 1.558 192 K HN 0.076 nan 8.250 nan 0.000 0.524 193 V N 2.595 122.141 119.914 -0.613 0.000 2.435 193 V HA 0.416 4.536 4.120 0.000 0.000 0.290 193 V C -1.326 174.326 176.094 -0.736 0.000 1.030 193 V CA -0.585 61.372 62.300 -0.572 0.000 0.881 193 V CB 0.614 32.257 31.823 -0.300 0.000 0.983 193 V HN 0.181 nan 8.190 nan 0.000 0.445 194 Y N 1.913 122.143 120.300 -0.118 0.000 2.581 194 Y HA 0.864 5.415 4.550 0.000 0.000 0.345 194 Y C 0.117 176.272 175.900 0.424 0.000 1.036 194 Y CA -0.793 57.447 58.100 0.234 0.000 1.042 194 Y CB 2.473 41.205 38.460 0.453 0.000 1.289 194 Y HN 0.795 nan 8.280 nan 0.000 0.471 195 A N 0.399 123.574 122.820 0.592 0.000 2.594 195 A HA 0.595 4.916 4.320 0.000 0.000 0.296 195 A C -1.447 176.257 177.584 0.200 0.000 1.056 195 A CA -0.877 51.397 52.037 0.395 0.000 0.693 195 A CB 0.169 19.301 19.000 0.219 0.000 1.278 195 A HN 1.142 nan 8.150 nan 0.000 0.408 196 c N 0.544 119.087 118.600 -0.095 0.000 2.295 196 c HA 0.817 5.388 4.570 0.000 0.000 0.331 196 c C 0.097 174.025 174.090 -0.269 0.000 1.280 196 c CA -0.601 55.435 56.329 -0.488 0.000 1.746 196 c CB 0.240 42.163 42.510 -0.979 0.000 2.328 196 c HN 0.906 nan 8.230 nan 0.000 0.521 197 E N 2.483 122.544 120.200 -0.232 0.000 1.996 197 E HA 0.408 4.758 4.350 0.000 0.000 0.280 197 E C -0.498 176.005 176.600 -0.162 0.000 1.092 197 E CA -0.082 56.231 56.400 -0.144 0.000 0.862 197 E CB 0.516 30.161 29.700 -0.092 0.000 1.066 197 E HN 0.673 nan 8.360 nan 0.000 0.396 198 V N 5.243 125.068 119.914 -0.149 0.000 2.368 198 V HA 0.290 4.410 4.120 0.000 0.000 0.266 198 V C 0.208 176.245 176.094 -0.096 0.000 1.045 198 V CA -0.335 61.877 62.300 -0.147 0.000 0.899 198 V CB 0.974 32.696 31.823 -0.168 0.000 1.006 198 V HN 0.787 nan 8.190 nan 0.000 0.470 199 T N 2.062 116.570 114.554 -0.077 0.000 2.807 199 T HA 0.640 4.991 4.350 0.000 0.000 0.279 199 T C -0.693 174.016 174.700 0.016 0.000 0.993 199 T CA -0.603 61.476 62.100 -0.034 0.000 0.970 199 T CB 1.781 70.623 68.868 -0.043 0.000 0.950 199 T HN 0.727 nan 8.240 nan 0.000 0.441 200 H N 1.287 120.306 119.070 -0.085 0.000 2.966 200 H HA 0.318 4.874 4.556 0.000 0.000 0.330 200 H C 0.292 175.600 175.328 -0.033 0.000 1.292 200 H CA -0.574 55.432 56.048 -0.071 0.000 1.127 200 H CB 2.524 32.234 29.762 -0.087 0.000 1.863 200 H HN 0.776 nan 8.280 nan 0.000 0.543 201 Q N 0.785 120.243 119.800 -0.570 0.000 2.245 201 Q HA 0.032 4.372 4.340 0.000 0.000 0.201 201 Q C 1.343 177.346 176.000 0.004 0.000 0.955 201 Q CA 1.386 57.035 55.803 -0.258 0.000 0.870 201 Q CB -0.062 28.479 28.738 -0.328 0.000 0.945 201 Q HN 0.786 nan 8.270 nan 0.000 0.461 202 G N 0.225 109.190 108.800 0.275 0.000 2.712 202 G HA2 0.106 4.066 3.960 0.000 0.000 0.212 202 G HA3 0.106 4.066 3.960 0.000 0.000 0.212 202 G C 0.323 175.314 174.900 0.152 0.000 1.142 202 G CA -0.144 45.107 45.100 0.251 0.000 0.789 202 G HN 0.191 nan 8.290 nan 0.000 0.535 203 L N 2.059 123.369 121.223 0.146 0.000 2.301 203 L HA 0.320 4.661 4.340 0.000 0.000 0.278 203 L C 1.558 178.447 176.870 0.033 0.000 1.022 203 L CA -1.074 53.805 54.840 0.065 0.000 0.854 203 L CB 1.539 43.625 42.059 0.045 0.000 1.226 203 L HN 0.099 nan 8.230 nan 0.000 0.429 204 R N 1.031 121.543 120.500 0.020 0.000 2.105 204 R HA -0.070 4.270 4.340 0.000 0.000 0.239 204 R C 0.699 176.998 176.300 -0.002 0.000 1.135 204 R CA 0.794 56.898 56.100 0.006 0.000 0.967 204 R CB -0.829 29.474 30.300 0.005 0.000 0.861 204 R HN 0.568 nan 8.270 nan 0.000 0.442 205 S N 1.300 116.998 115.700 -0.004 0.000 2.475 205 S HA 0.498 4.968 4.470 0.000 0.000 0.298 205 S C -2.729 171.861 174.600 -0.017 0.000 1.119 205 S CA -1.972 56.221 58.200 -0.011 0.000 1.085 205 S CB 2.332 65.525 63.200 -0.012 0.000 1.028 205 S HN -0.103 nan 8.310 nan 0.000 0.489 206 P HA 0.127 nan 4.420 nan 0.000 0.257 206 P C -0.559 176.717 177.300 -0.040 0.000 1.269 206 P CA -0.091 62.989 63.100 -0.033 0.000 1.122 206 P CB -0.178 31.502 31.700 -0.033 0.000 1.285 207 V N 4.203 124.088 119.914 -0.048 0.000 2.655 207 V HA 0.174 4.294 4.120 0.000 0.000 0.300 207 V C 0.799 176.850 176.094 -0.071 0.000 1.044 207 V CA 0.767 63.032 62.300 -0.059 0.000 1.095 207 V CB 0.582 32.362 31.823 -0.072 0.000 0.952 207 V HN 0.458 nan 8.190 nan 0.000 0.485 208 T N 4.839 119.358 114.554 -0.059 0.000 3.041 208 T HA 0.369 4.719 4.350 0.000 0.000 0.321 208 T C -0.586 174.096 174.700 -0.030 0.000 1.184 208 T CA -0.968 61.102 62.100 -0.050 0.000 1.050 208 T CB 1.817 70.667 68.868 -0.031 0.000 1.159 208 T HN 0.495 nan 8.240 nan 0.000 0.469 209 K N 1.365 121.753 120.400 -0.020 0.000 2.127 209 K HA 0.805 5.125 4.320 0.000 0.000 0.240 209 K C -0.101 176.552 176.600 0.089 0.000 1.024 209 K CA -0.695 55.598 56.287 0.010 0.000 0.918 209 K CB 1.220 33.711 32.500 -0.016 0.000 1.108 209 K HN 0.583 nan 8.250 nan 0.000 0.485 210 S N 0.183 115.955 115.700 0.120 0.000 2.548 210 S HA 0.778 5.248 4.470 0.000 0.000 0.286 210 S C -1.057 173.723 174.600 0.301 0.000 1.098 210 S CA -0.838 57.468 58.200 0.178 0.000 0.930 210 S CB 1.045 64.298 63.200 0.088 0.000 1.070 210 S HN 0.561 nan 8.310 nan 0.000 0.480 211 F N 0.474 120.469 119.950 0.075 0.000 2.746 211 F HA 0.685 5.212 4.527 0.000 0.000 0.311 211 F C -1.916 173.947 175.800 0.105 0.000 1.135 211 F CA -0.835 57.219 58.000 0.091 0.000 0.954 211 F CB 0.781 39.851 39.000 0.117 0.000 1.276 211 F HN 0.437 nan 8.300 nan 0.000 0.440 212 N N 0.958 119.450 118.700 -0.346 0.000 2.545 212 N HA 0.415 5.155 4.740 0.000 0.000 0.289 212 N C -1.504 173.845 175.510 -0.268 0.000 1.279 212 N CA -1.065 51.718 53.050 -0.446 0.000 0.824 212 N CB 1.522 39.901 38.487 -0.181 0.000 1.395 212 N HN 0.785 nan 8.380 nan 0.000 0.526 213 R N 0.624 121.027 120.500 -0.162 0.000 2.387 213 R HA 0.292 4.632 4.340 0.000 0.000 0.321 213 R C -0.051 176.315 176.300 0.109 0.000 1.174 213 R CA 0.461 56.594 56.100 0.055 0.000 1.002 213 R CB -1.165 29.114 30.300 -0.035 0.000 1.028 213 R HN 0.778 nan 8.270 nan 0.000 0.482 214 G N 3.803 112.723 108.800 0.200 0.000 2.470 214 G HA2 -0.241 3.719 3.960 0.000 0.000 0.286 214 G HA3 -0.241 3.719 3.960 0.000 0.000 0.286 214 G C -0.728 174.239 174.900 0.112 0.000 1.115 214 G CA -0.073 45.122 45.100 0.159 0.000 1.122 214 G HN 0.689 nan 8.290 nan 0.000 0.522 215 E N -0.198 120.081 120.200 0.132 0.000 2.343 215 E HA 0.462 4.812 4.350 0.000 0.000 0.260 215 E C 0.492 177.158 176.600 0.111 0.000 0.908 215 E CA -0.463 55.994 56.400 0.096 0.000 0.814 215 E CB 1.268 31.007 29.700 0.065 0.000 1.302 215 E HN 0.761 nan 8.360 nan 0.000 0.408 216 C N 0.000 119.352 119.300 0.087 0.000 2.653 216 C HA 0.000 4.460 4.460 0.000 0.000 0.325 216 C CA 0.000 59.066 59.018 0.080 0.000 1.963 216 C CB 0.000 27.785 27.740 0.075 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568