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 2fhg_1_1 DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGSXXXXX XXXXXLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALLVDQ 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.602 174.600 0.004 0.000 1.055 8 S CA 0.000 58.202 58.200 0.003 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 P HA -0.242 nan 4.420 nan 0.000 0.219 9 P C 1.477 178.785 177.300 0.013 0.000 1.153 9 P CA 1.840 64.942 63.100 0.004 0.000 0.865 9 P CB 0.204 31.907 31.700 0.006 0.000 0.788 10 E N -0.813 119.398 120.200 0.018 0.000 2.016 10 E HA -0.212 4.137 4.350 -0.001 0.000 0.190 10 E C 2.226 178.845 176.600 0.032 0.000 0.985 10 E CA 0.783 57.200 56.400 0.029 0.000 0.802 10 E CB -0.382 29.333 29.700 0.025 0.000 0.762 10 E HN 0.150 nan 8.360 nan 0.000 0.448 11 Q N 0.012 119.826 119.800 0.023 0.000 2.124 11 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 11 Q C 2.073 178.084 176.000 0.020 0.000 0.977 11 Q CA 1.264 57.081 55.803 0.023 0.000 0.850 11 Q CB -0.145 28.603 28.738 0.016 0.000 0.901 11 Q HN 0.357 nan 8.270 nan 0.000 0.429 12 A N 0.960 123.784 122.820 0.008 0.000 1.873 12 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 12 A C 2.015 179.592 177.584 -0.011 0.000 1.193 12 A CA 1.877 53.908 52.037 -0.009 0.000 0.629 12 A CB -0.571 18.416 19.000 -0.022 0.000 0.826 12 A HN 0.373 nan 8.150 nan 0.000 0.447 13 M N -1.085 118.521 119.600 0.011 0.000 2.213 13 M HA -0.105 4.374 4.480 -0.001 0.000 0.263 13 M C 2.158 178.537 176.300 0.132 0.000 1.062 13 M CA 1.646 56.976 55.300 0.050 0.000 1.105 13 M CB -1.237 31.432 32.600 0.116 0.000 1.385 13 M HN 0.592 nan 8.290 nan 0.000 0.417 14 R N 0.493 121.054 120.500 0.101 0.000 2.081 14 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 14 R C 1.967 178.324 176.300 0.094 0.000 1.131 14 R CA 1.410 57.575 56.100 0.110 0.000 0.960 14 R CB -0.012 30.331 30.300 0.073 0.000 0.856 14 R HN 0.424 nan 8.270 nan 0.000 0.436 15 E N -0.117 120.113 120.200 0.051 0.000 2.085 15 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 15 E C 2.135 178.752 176.600 0.028 0.000 0.994 15 E CA 1.071 57.488 56.400 0.028 0.000 0.801 15 E CB 0.034 29.736 29.700 0.003 0.000 0.743 15 E HN 0.300 nan 8.360 nan 0.000 0.453 16 R N 0.601 121.110 120.500 0.015 0.000 2.082 16 R HA -0.090 4.249 4.340 -0.001 0.000 0.234 16 R C 2.522 178.928 176.300 0.177 0.000 1.136 16 R CA 1.098 57.193 56.100 -0.009 0.000 0.935 16 R CB -1.192 28.916 30.300 -0.320 0.000 0.842 16 R HN 0.057 nan 8.270 nan 0.000 0.430 17 S N 1.397 117.334 115.700 0.394 0.000 2.389 17 S HA -0.209 4.260 4.470 -0.001 0.000 0.229 17 S C 1.778 176.404 174.600 0.044 0.000 1.048 17 S CA 1.470 59.914 58.200 0.405 0.000 1.117 17 S CB -0.269 63.181 63.200 0.415 0.000 1.020 17 S HN 0.321 nan 8.310 nan 0.000 0.430 18 E N 0.861 121.101 120.200 0.066 0.000 2.045 18 E HA -0.230 4.119 4.350 -0.001 0.000 0.212 18 E C 2.135 178.705 176.600 -0.049 0.000 1.039 18 E CA 1.436 57.840 56.400 0.008 0.000 0.860 18 E CB -0.787 28.928 29.700 0.024 0.000 0.776 18 E HN 0.460 nan 8.360 nan 0.000 0.467 19 L N 0.298 121.500 121.223 -0.034 0.000 2.021 19 L HA -0.301 4.038 4.340 -0.001 0.000 0.215 19 L C 2.359 179.174 176.870 -0.092 0.000 1.074 19 L CA 2.254 57.067 54.840 -0.045 0.000 0.760 19 L CB -0.343 41.701 42.059 -0.024 0.000 0.889 19 L HN 0.159 nan 8.230 nan 0.000 0.433 20 A N -0.349 122.367 122.820 -0.173 0.000 1.835 20 A HA -0.250 4.069 4.320 -0.001 0.000 0.215 20 A C 2.409 179.769 177.584 -0.374 0.000 1.199 20 A CA 1.661 53.508 52.037 -0.318 0.000 0.615 20 A CB -0.858 17.777 19.000 -0.608 0.000 0.838 20 A HN 0.477 nan 8.150 nan 0.000 0.444 21 R N 0.390 120.581 120.500 -0.515 0.000 2.153 21 R HA -0.211 4.129 4.340 -0.001 0.000 0.252 21 R C 1.970 178.217 176.300 -0.090 0.000 1.158 21 R CA 2.264 58.222 56.100 -0.236 0.000 0.975 21 R CB -0.470 29.774 30.300 -0.093 0.000 0.871 21 R HN 0.644 nan 8.270 nan 0.000 0.450 22 K N -1.182 119.171 120.400 -0.079 0.000 1.984 22 K HA -0.078 4.242 4.320 -0.001 0.000 0.209 22 K C 2.155 178.741 176.600 -0.023 0.000 1.046 22 K CA 1.377 57.644 56.287 -0.034 0.000 0.934 22 K CB -0.582 31.902 32.500 -0.027 0.000 0.717 22 K HN 0.354 nan 8.250 nan 0.000 0.438 23 G N 2.500 111.281 108.800 -0.031 0.000 2.513 23 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.219 23 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.219 23 G C 1.467 176.376 174.900 0.014 0.000 1.160 23 G CA 1.194 46.290 45.100 -0.006 0.000 0.767 23 G HN 0.105 nan 8.290 nan 0.000 0.571 24 I N 1.995 122.568 120.570 0.005 0.000 2.113 24 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 24 I C 3.288 179.425 176.117 0.032 0.000 1.064 24 I CA 1.601 62.920 61.300 0.032 0.000 1.320 24 I CB -1.663 36.360 38.000 0.038 0.000 1.028 24 I HN 0.291 nan 8.210 nan 0.000 0.406 25 A N 2.047 124.879 122.820 0.021 0.000 1.865 25 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 25 A C 2.410 180.010 177.584 0.026 0.000 1.191 25 A CA 2.202 54.253 52.037 0.023 0.000 0.623 25 A CB -0.854 18.157 19.000 0.017 0.000 0.826 25 A HN 0.594 nan 8.150 nan 0.000 0.444 26 R N -0.280 120.234 120.500 0.023 0.000 2.328 26 R HA 0.244 4.583 4.340 -0.001 0.000 0.207 26 R C 0.818 177.140 176.300 0.036 0.000 1.056 26 R CA 0.734 56.849 56.100 0.025 0.000 1.016 26 R CB -0.567 29.744 30.300 0.019 0.000 0.872 26 R HN 0.409 nan 8.270 nan 0.000 0.471 27 A N 1.610 124.458 122.820 0.046 0.000 2.252 27 A HA 0.367 4.687 4.320 -0.001 0.000 0.305 27 A C -0.376 177.242 177.584 0.056 0.000 1.097 27 A CA -0.837 51.239 52.037 0.065 0.000 0.849 27 A CB 0.642 19.697 19.000 0.091 0.000 1.142 27 A HN 0.263 nan 8.150 nan 0.000 0.499 28 K N 0.241 120.681 120.400 0.066 0.000 2.156 28 K HA 0.328 4.647 4.320 -0.001 0.000 0.242 28 K C -0.264 176.360 176.600 0.040 0.000 1.033 28 K CA -0.002 56.317 56.287 0.053 0.000 0.878 28 K CB 0.176 32.714 32.500 0.063 0.000 1.057 28 K HN 0.518 nan 8.250 nan 0.000 0.505 29 S N 0.458 116.179 115.700 0.034 0.000 2.541 29 S HA 0.396 4.866 4.470 -0.001 0.000 0.283 29 S C -0.619 173.996 174.600 0.026 0.000 1.196 29 S CA -0.905 57.312 58.200 0.028 0.000 1.062 29 S CB 1.342 64.559 63.200 0.029 0.000 1.009 29 S HN 0.298 nan 8.310 nan 0.000 0.502 30 V N 3.259 123.184 119.914 0.019 0.000 2.686 30 V HA 0.599 4.718 4.120 -0.001 0.000 0.306 30 V C -0.809 175.312 176.094 0.045 0.000 1.065 30 V CA -0.611 61.703 62.300 0.023 0.000 0.894 30 V CB 1.906 33.713 31.823 -0.027 0.000 1.004 30 V HN 0.666 nan 8.190 nan 0.000 0.424 31 V N 2.944 122.903 119.914 0.074 0.000 2.760 31 V HA 0.942 5.062 4.120 -0.001 0.000 0.309 31 V C -0.108 176.044 176.094 0.097 0.000 1.077 31 V CA -0.416 61.934 62.300 0.084 0.000 0.910 31 V CB 2.049 33.912 31.823 0.066 0.000 1.008 31 V HN 1.085 nan 8.190 nan 0.000 0.424 32 A N 4.698 127.560 122.820 0.070 0.000 2.435 32 A HA 1.051 5.370 4.320 -0.001 0.000 0.304 32 A C -1.395 176.182 177.584 -0.011 0.000 1.064 32 A CA -0.523 51.476 52.037 -0.064 0.000 0.727 32 A CB 1.787 20.658 19.000 -0.215 0.000 1.284 32 A HN 1.259 nan 8.150 nan 0.000 0.415 33 L N -1.373 119.833 121.223 -0.028 0.000 2.479 33 L HA 0.959 5.298 4.340 -0.001 0.000 0.255 33 L C -0.133 176.827 176.870 0.149 0.000 1.026 33 L CA -1.002 53.912 54.840 0.123 0.000 0.842 33 L CB 1.150 43.336 42.059 0.212 0.000 1.444 33 L HN 1.023 nan 8.230 nan 0.000 0.409 34 A N 0.856 123.830 122.820 0.257 0.000 2.320 34 A HA 0.705 5.025 4.320 -0.001 0.000 0.287 34 A C -0.855 176.910 177.584 0.301 0.000 1.181 34 A CA -0.169 52.011 52.037 0.238 0.000 0.831 34 A CB -0.218 18.918 19.000 0.227 0.000 1.102 34 A HN 1.050 nan 8.150 nan 0.000 0.513 35 Y N 0.040 120.380 120.300 0.067 0.000 2.693 35 Y HA 0.663 5.213 4.550 -0.001 0.000 0.331 35 Y C 1.109 177.017 175.900 0.014 0.000 1.092 35 Y CA -0.425 57.685 58.100 0.017 0.000 1.131 35 Y CB 0.828 39.287 38.460 -0.003 0.000 1.318 35 Y HN 0.681 nan 8.280 nan 0.000 0.510 36 A N 1.039 123.818 122.820 -0.069 0.000 1.881 36 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 36 A C 1.930 179.273 177.584 -0.402 0.000 1.215 36 A CA 2.696 54.640 52.037 -0.155 0.000 0.648 36 A CB -1.822 17.201 19.000 0.038 0.000 0.832 36 A HN 1.283 nan 8.150 nan 0.000 0.455 37 G N -2.780 105.505 108.800 -0.859 0.000 3.042 37 G HA2 0.460 4.419 3.960 -0.001 0.000 0.212 37 G HA3 0.460 4.419 3.960 -0.001 0.000 0.212 37 G C 0.717 175.249 174.900 -0.613 0.000 1.166 37 G CA 0.852 45.607 45.100 -0.576 0.000 0.767 37 G HN 1.532 nan 8.290 nan 0.000 0.546 38 G N -1.229 107.025 108.800 -0.911 0.000 2.350 38 G HA2 0.218 4.177 3.960 -0.001 0.000 0.085 38 G HA3 0.218 4.177 3.960 -0.001 0.000 0.085 38 G C -1.506 173.277 174.900 -0.195 0.000 1.159 38 G CA 0.079 44.965 45.100 -0.356 0.000 1.146 38 G HN 0.598 nan 8.290 nan 0.000 0.449 39 V N 0.979 120.933 119.914 0.066 0.000 2.656 39 V HA 0.717 4.837 4.120 -0.001 0.000 0.307 39 V C -0.623 175.527 176.094 0.093 0.000 1.051 39 V CA -0.561 61.779 62.300 0.067 0.000 0.893 39 V CB 1.577 33.327 31.823 -0.122 0.000 0.999 39 V HN 0.925 nan 8.190 nan 0.000 0.426 40 L N 4.716 125.946 121.223 0.012 0.000 2.282 40 L HA 0.689 5.029 4.340 -0.001 0.000 0.288 40 L C -1.277 175.462 176.870 -0.220 0.000 1.033 40 L CA 0.275 55.085 54.840 -0.051 0.000 0.807 40 L CB 0.923 42.932 42.059 -0.083 0.000 1.209 40 L HN 0.468 nan 8.230 nan 0.000 0.423 41 F N 5.035 125.060 119.950 0.126 0.000 2.411 41 F HA 0.656 5.182 4.527 -0.001 0.000 0.352 41 F C -0.314 175.529 175.800 0.071 0.000 1.123 41 F CA -0.559 57.507 58.000 0.110 0.000 1.044 41 F CB 1.844 40.944 39.000 0.165 0.000 1.135 41 F HN 0.131 nan 8.300 nan 0.000 0.461 42 V N 2.870 122.916 119.914 0.219 0.000 2.668 42 V HA 0.880 4.999 4.120 -0.001 0.000 0.304 42 V C -0.812 175.347 176.094 0.109 0.000 1.071 42 V CA -0.849 61.529 62.300 0.130 0.000 0.894 42 V CB 1.685 33.547 31.823 0.064 0.000 1.008 42 V HN 0.883 nan 8.190 nan 0.000 0.425 43 A N 3.513 126.388 122.820 0.092 0.000 2.520 43 A HA 0.786 5.105 4.320 -0.001 0.000 0.298 43 A C -0.545 177.075 177.584 0.060 0.000 1.051 43 A CA -0.756 51.322 52.037 0.068 0.000 0.690 43 A CB 1.414 20.451 19.000 0.062 0.000 1.281 43 A HN 0.970 nan 8.150 nan 0.000 0.402 44 E N 1.062 121.291 120.200 0.049 0.000 2.324 44 E HA 0.392 4.741 4.350 -0.001 0.000 0.271 44 E C -0.560 176.073 176.600 0.054 0.000 1.028 44 E CA -0.243 56.184 56.400 0.044 0.000 0.890 44 E CB 0.599 30.320 29.700 0.035 0.000 1.004 44 E HN 0.465 nan 8.360 nan 0.000 0.431 45 N N 3.988 122.720 118.700 0.052 0.000 2.655 45 N HA 0.155 4.894 4.740 -0.001 0.000 0.277 45 N C -2.314 173.220 175.510 0.039 0.000 1.177 45 N CA -1.690 51.395 53.050 0.058 0.000 0.882 45 N CB 1.659 40.195 38.487 0.082 0.000 1.481 45 N HN 0.211 nan 8.380 nan 0.000 0.547 46 P HA -0.052 nan 4.420 nan 0.000 0.217 46 P C 0.470 177.775 177.300 0.009 0.000 1.151 46 P CA 0.504 63.614 63.100 0.016 0.000 0.828 46 P CB 0.147 31.853 31.700 0.010 0.000 0.788 47 S N 0.319 116.020 115.700 0.003 0.000 2.566 47 S HA -0.022 4.448 4.470 -0.001 0.000 0.280 47 S C 1.511 176.112 174.600 0.002 0.000 1.343 47 S CA -0.192 58.000 58.200 -0.013 0.000 1.036 47 S CB 0.474 63.647 63.200 -0.045 0.000 0.866 47 S HN 0.182 nan 8.310 nan 0.000 0.526 48 R N 1.550 122.047 120.500 -0.005 0.000 2.206 48 R HA 0.179 4.518 4.340 -0.001 0.000 0.198 48 R C 1.753 178.062 176.300 0.015 0.000 0.986 48 R CA 0.887 56.992 56.100 0.008 0.000 1.029 48 R CB -0.312 29.990 30.300 0.002 0.000 0.966 48 R HN 0.601 nan 8.270 nan 0.000 0.487 49 S N 0.745 116.444 115.700 -0.001 0.000 2.599 49 S HA 0.260 4.729 4.470 -0.001 0.000 0.236 49 S C 0.707 175.318 174.600 0.018 0.000 1.077 49 S CA -0.587 57.618 58.200 0.008 0.000 0.906 49 S CB 0.023 63.215 63.200 -0.012 0.000 0.804 49 S HN 0.085 nan 8.310 nan 0.000 0.497 50 L N 2.932 124.120 121.223 -0.058 0.000 2.363 50 L HA 0.373 4.713 4.340 -0.001 0.000 0.286 50 L C -0.257 176.704 176.870 0.152 0.000 1.106 50 L CA -0.093 54.668 54.840 -0.131 0.000 0.859 50 L CB 0.029 41.749 42.059 -0.565 0.000 1.223 50 L HN 0.267 nan 8.230 nan 0.000 0.446 51 Q N 2.637 122.650 119.800 0.356 0.000 2.241 51 Q HA 0.260 4.600 4.340 -0.001 0.000 0.254 51 Q C 0.172 176.488 176.000 0.527 0.000 0.917 51 Q CA -0.482 55.533 55.803 0.353 0.000 0.919 51 Q CB 2.085 30.985 28.738 0.270 0.000 1.237 51 Q HN 0.434 nan 8.270 nan 0.000 0.434 52 K N 1.396 122.019 120.400 0.373 0.000 2.358 52 K HA 0.283 4.603 4.320 -0.001 0.000 0.197 52 K C -0.135 176.516 176.600 0.085 0.000 1.025 52 K CA 0.327 56.763 56.287 0.248 0.000 1.104 52 K CB 0.644 33.195 32.500 0.084 0.000 0.855 52 K HN 0.444 nan 8.250 nan 0.000 0.531 53 I N 0.079 120.740 120.570 0.151 0.000 2.582 53 I HA 0.227 4.396 4.170 -0.001 0.000 0.292 53 I C -0.697 175.522 176.117 0.170 0.000 1.066 53 I CA -0.711 60.624 61.300 0.058 0.000 1.053 53 I CB 2.266 40.292 38.000 0.043 0.000 1.241 53 I HN -0.166 nan 8.210 nan 0.000 0.421 54 S N 3.572 119.304 115.700 0.053 0.000 2.570 54 S HA 0.324 4.794 4.470 -0.001 0.000 0.270 54 S C -1.214 173.009 174.600 -0.629 0.000 1.149 54 S CA -0.673 57.489 58.200 -0.062 0.000 0.837 54 S CB 1.770 64.984 63.200 0.024 0.000 1.124 54 S HN 0.679 nan 8.310 nan 0.000 0.465 55 E N 1.840 121.470 120.200 -0.950 0.000 2.383 55 E HA 0.343 4.693 4.350 -0.001 0.000 0.264 55 E C 0.045 176.465 176.600 -0.301 0.000 1.050 55 E CA -0.225 55.627 56.400 -0.914 0.000 0.896 55 E CB 0.548 29.914 29.700 -0.557 0.000 0.982 55 E HN 0.619 nan 8.360 nan 0.000 0.424 56 L N 2.702 123.840 121.223 -0.142 0.000 2.670 56 L HA 0.284 4.624 4.340 -0.001 0.000 0.177 56 L C -0.012 176.946 176.870 0.147 0.000 1.181 56 L CA -0.182 54.677 54.840 0.032 0.000 0.856 56 L CB 0.266 42.401 42.059 0.127 0.000 1.205 56 L HN 0.560 nan 8.230 nan 0.000 0.506 57 Y N -0.059 120.230 120.300 -0.019 0.000 2.638 57 Y HA 0.185 4.734 4.550 -0.001 0.000 0.339 57 Y C 0.532 176.434 175.900 0.004 0.000 1.084 57 Y CA -1.203 56.892 58.100 -0.008 0.000 1.068 57 Y CB 1.155 39.616 38.460 0.001 0.000 1.294 57 Y HN 0.083 nan 8.280 nan 0.000 0.480 58 D N 0.609 120.795 120.400 -0.357 0.000 3.000 58 D HA -0.269 4.371 4.640 -0.001 0.000 0.196 58 D C 0.800 177.088 176.300 -0.020 0.000 1.110 58 D CA 2.122 55.994 54.000 -0.213 0.000 0.873 58 D CB 0.115 40.745 40.800 -0.284 0.000 0.948 58 D HN 0.404 nan 8.370 nan 0.000 0.496 59 R N -0.657 119.879 120.500 0.060 0.000 2.629 59 R HA 0.352 4.691 4.340 -0.001 0.000 0.386 59 R C -0.343 176.069 176.300 0.186 0.000 1.071 59 R CA -0.185 55.987 56.100 0.119 0.000 1.104 59 R CB 0.852 31.216 30.300 0.107 0.000 1.370 59 R HN 0.127 nan 8.270 nan 0.000 0.574 60 V N -0.197 119.826 119.914 0.182 0.000 2.623 60 V HA 0.821 4.940 4.120 -0.001 0.000 0.304 60 V C -0.659 175.518 176.094 0.139 0.000 1.054 60 V CA -0.664 61.759 62.300 0.205 0.000 0.882 60 V CB 1.911 33.870 31.823 0.227 0.000 1.002 60 V HN 0.337 nan 8.190 nan 0.000 0.424 61 G N 4.585 113.499 108.800 0.190 0.000 2.417 61 G HA2 0.684 4.644 3.960 -0.001 0.000 0.334 61 G HA3 0.684 4.644 3.960 -0.001 0.000 0.334 61 G C -1.643 173.259 174.900 0.003 0.000 1.150 61 G CA -0.631 44.476 45.100 0.011 0.000 0.923 61 G HN 0.826 nan 8.290 nan 0.000 0.485 62 F N 1.385 121.099 119.950 -0.394 0.000 2.507 62 F HA 0.754 5.280 4.527 -0.002 0.000 0.325 62 F C -0.192 175.317 175.800 -0.486 0.000 1.116 62 F CA -0.894 56.927 58.000 -0.299 0.000 0.930 62 F CB 2.059 40.956 39.000 -0.171 0.000 1.146 62 F HN 0.716 nan 8.300 nan 0.000 0.447 63 A N 4.469 126.685 122.820 -1.008 0.000 2.459 63 A HA 0.942 5.262 4.320 -0.001 0.000 0.296 63 A C -1.739 175.280 177.584 -0.942 0.000 1.039 63 A CA -0.096 51.472 52.037 -0.782 0.000 0.698 63 A CB 1.137 19.912 19.000 -0.375 0.000 1.261 63 A HN 1.571 nan 8.150 nan 0.000 0.405 64 A N 0.662 122.964 122.820 -0.863 0.000 2.556 64 A HA 1.001 5.320 4.320 -0.001 0.000 0.294 64 A C -0.416 176.702 177.584 -0.777 0.000 1.091 64 A CA -0.032 51.523 52.037 -0.803 0.000 0.704 64 A CB 1.453 19.944 19.000 -0.847 0.000 1.300 64 A HN 2.541 nan 8.150 nan 0.000 0.406 65 A N -0.213 122.317 122.820 -0.483 0.000 2.401 65 A HA 1.016 5.335 4.320 -0.001 0.000 0.310 65 A C 0.304 177.858 177.584 -0.049 0.000 1.075 65 A CA 0.170 52.045 52.037 -0.270 0.000 0.746 65 A CB 1.355 20.292 19.000 -0.104 0.000 1.277 65 A HN 2.829 nan 8.150 nan 0.000 0.425 66 G N 0.429 109.330 108.800 0.170 0.000 2.291 66 G HA2 0.196 4.156 3.960 -0.001 0.000 0.249 66 G HA3 0.196 4.156 3.960 -0.001 0.000 0.249 66 G C -0.748 174.379 174.900 0.379 0.000 1.340 66 G CA -0.401 44.856 45.100 0.260 0.000 1.017 66 G HN 0.819 nan 8.290 nan 0.000 0.470 67 K N 0.587 121.137 120.400 0.250 0.000 2.378 67 K HA 0.374 4.693 4.320 -0.001 0.000 0.288 67 K C 1.195 177.799 176.600 0.007 0.000 1.057 67 K CA -0.257 56.105 56.287 0.125 0.000 0.971 67 K CB 0.170 32.672 32.500 0.004 0.000 0.975 67 K HN 0.419 nan 8.250 nan 0.000 0.475 68 F N 5.664 125.483 119.950 -0.219 0.000 2.025 68 F HA -0.361 4.165 4.527 -0.002 0.000 0.297 68 F C 2.107 177.429 175.800 -0.798 0.000 1.132 68 F CA 2.415 59.947 58.000 -0.780 0.000 1.191 68 F CB -0.221 38.564 39.000 -0.358 0.000 0.963 68 F HN 0.786 nan 8.300 nan 0.000 0.481 69 N N 0.399 118.959 118.700 -0.233 0.000 2.334 69 N HA -0.248 4.492 4.740 -0.001 0.000 0.187 69 N C 1.303 176.611 175.510 -0.337 0.000 1.016 69 N CA 1.967 54.873 53.050 -0.240 0.000 0.879 69 N CB -0.726 37.725 38.487 -0.061 0.000 0.965 69 N HN 0.603 nan 8.380 nan 0.000 0.438 70 E N 0.021 119.992 120.200 -0.381 0.000 2.075 70 E HA -0.049 4.301 4.350 -0.001 0.000 0.190 70 E C 1.759 178.364 176.600 0.009 0.000 0.969 70 E CA 0.911 57.117 56.400 -0.322 0.000 0.815 70 E CB -0.297 29.040 29.700 -0.604 0.000 0.776 70 E HN 0.569 nan 8.360 nan 0.000 0.457 71 F N 1.321 121.266 119.950 -0.008 0.000 2.367 71 F HA 0.090 4.616 4.527 -0.002 0.000 0.298 71 F C 1.622 177.381 175.800 -0.069 0.000 1.094 71 F CA 0.865 58.907 58.000 0.070 0.000 1.409 71 F CB -0.501 38.570 39.000 0.117 0.000 1.064 71 F HN -0.133 nan 8.300 nan 0.000 0.528 72 D N 0.638 120.634 120.400 -0.674 0.000 2.144 72 D HA -0.225 4.414 4.640 -0.001 0.000 0.200 72 D C 2.138 178.290 176.300 -0.247 0.000 0.978 72 D CA 1.350 55.011 54.000 -0.565 0.000 0.833 72 D CB -0.405 39.766 40.800 -1.049 0.000 0.961 72 D HN 0.253 nan 8.370 nan 0.000 0.470 73 N N 0.190 118.794 118.700 -0.160 0.000 2.025 73 N HA -0.162 4.577 4.740 -0.001 0.000 0.194 73 N C 2.079 177.612 175.510 0.039 0.000 1.044 73 N CA 1.176 54.216 53.050 -0.016 0.000 0.851 73 N CB -0.370 38.169 38.487 0.086 0.000 1.036 73 N HN 0.280 nan 8.380 nan 0.000 0.422 74 L N 0.973 122.281 121.223 0.141 0.000 2.042 74 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 74 L C 2.852 179.803 176.870 0.136 0.000 1.076 74 L CA 1.093 56.082 54.840 0.248 0.000 0.749 74 L CB -0.475 41.811 42.059 0.379 0.000 0.893 74 L HN 0.255 nan 8.230 nan 0.000 0.432 75 R N 0.361 120.731 120.500 -0.218 0.000 2.096 75 R HA -0.211 4.129 4.340 -0.001 0.000 0.240 75 R C 2.509 178.628 176.300 -0.301 0.000 1.139 75 R CA 1.774 57.441 56.100 -0.722 0.000 0.952 75 R CB -0.102 29.733 30.300 -0.774 0.000 0.854 75 R HN 0.313 nan 8.270 nan 0.000 0.436 76 R N -0.779 119.628 120.500 -0.156 0.000 2.070 76 R HA -0.093 4.246 4.340 -0.001 0.000 0.232 76 R C 2.476 178.754 176.300 -0.036 0.000 1.138 76 R CA 1.427 57.480 56.100 -0.078 0.000 0.936 76 R CB -0.904 29.366 30.300 -0.050 0.000 0.839 76 R HN 0.418 nan 8.270 nan 0.000 0.429 77 G N 0.435 109.228 108.800 -0.011 0.000 2.597 77 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.222 77 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.222 77 G C 1.485 176.373 174.900 -0.019 0.000 1.135 77 G CA 1.336 46.432 45.100 -0.007 0.000 0.759 77 G HN 0.502 nan 8.290 nan 0.000 0.595 78 G N 1.101 109.888 108.800 -0.022 0.000 2.484 78 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.215 78 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.215 78 G C 1.779 176.707 174.900 0.047 0.000 1.219 78 G CA 0.932 46.024 45.100 -0.014 0.000 0.791 78 G HN 0.449 nan 8.290 nan 0.000 0.550 79 I N 0.211 120.788 120.570 0.012 0.000 2.248 79 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 79 I C 3.031 179.159 176.117 0.019 0.000 1.107 79 I CA 1.082 62.394 61.300 0.019 0.000 1.373 79 I CB -0.300 37.694 38.000 -0.011 0.000 1.055 79 I HN 0.158 nan 8.210 nan 0.000 0.418 80 Q N 0.493 120.304 119.800 0.018 0.000 2.002 80 Q HA -0.252 4.088 4.340 -0.001 0.000 0.204 80 Q C 2.220 178.243 176.000 0.038 0.000 0.988 80 Q CA 2.113 57.931 55.803 0.025 0.000 0.843 80 Q CB -0.668 28.087 28.738 0.028 0.000 0.908 80 Q HN 0.492 nan 8.270 nan 0.000 0.420 81 F N 0.839 120.735 119.950 -0.090 0.000 2.069 81 F HA -0.208 4.319 4.527 0.000 0.000 0.298 81 F C 2.086 177.816 175.800 -0.116 0.000 1.113 81 F CA 1.591 59.527 58.000 -0.107 0.000 1.214 81 F CB -0.726 38.180 39.000 -0.157 0.000 0.978 81 F HN 0.081 nan 8.300 nan 0.000 0.474 82 A N 0.565 123.203 122.820 -0.304 0.000 1.842 82 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 82 A C 2.158 179.430 177.584 -0.521 0.000 1.206 82 A CA 2.151 53.882 52.037 -0.511 0.000 0.630 82 A CB -1.439 17.424 19.000 -0.228 0.000 0.839 82 A HN 0.501 nan 8.150 nan 0.000 0.447 83 D N -0.792 119.512 120.400 -0.161 0.000 2.157 83 D HA -0.165 4.475 4.640 -0.001 0.000 0.191 83 D C 2.065 178.328 176.300 -0.060 0.000 1.004 83 D CA 2.150 56.161 54.000 0.019 0.000 0.854 83 D CB -0.713 40.122 40.800 0.059 0.000 0.936 83 D HN 0.480 nan 8.370 nan 0.000 0.446 84 T N 1.086 115.566 114.554 -0.122 0.000 2.622 84 T HA -0.180 4.169 4.350 -0.001 0.000 0.266 84 T C 1.973 176.574 174.700 -0.165 0.000 1.047 84 T CA 0.906 62.950 62.100 -0.093 0.000 1.159 84 T CB -0.082 68.730 68.868 -0.093 0.000 0.863 84 T HN 0.039 nan 8.240 nan 0.000 0.422 85 R N 0.748 121.022 120.500 -0.377 0.000 2.113 85 R HA -0.097 4.242 4.340 -0.001 0.000 0.244 85 R C 2.714 178.910 176.300 -0.174 0.000 1.142 85 R CA 1.923 57.812 56.100 -0.351 0.000 0.953 85 R CB -1.249 28.621 30.300 -0.716 0.000 0.860 85 R HN 0.535 nan 8.270 nan 0.000 0.438 86 G N -1.181 107.480 108.800 -0.231 0.000 2.443 86 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.219 86 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.219 86 G C 1.341 176.305 174.900 0.107 0.000 1.131 86 G CA 0.509 45.590 45.100 -0.032 0.000 0.775 86 G HN 0.399 nan 8.290 nan 0.000 0.547 87 Y N 1.731 121.988 120.300 -0.070 0.000 2.314 87 Y HA 0.324 4.873 4.550 -0.001 0.000 0.294 87 Y C 2.751 178.564 175.900 -0.145 0.000 1.119 87 Y CA 0.420 58.478 58.100 -0.071 0.000 1.179 87 Y CB -0.375 38.046 38.460 -0.066 0.000 1.025 87 Y HN 0.221 nan 8.280 nan 0.000 0.541 88 A N -0.453 122.179 122.820 -0.314 0.000 1.858 88 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 88 A C 1.489 178.641 177.584 -0.720 0.000 1.190 88 A CA 2.182 53.831 52.037 -0.647 0.000 0.617 88 A CB -0.923 17.582 19.000 -0.825 0.000 0.827 88 A HN 0.532 nan 8.150 nan 0.000 0.443 89 Y N -2.064 118.168 120.300 -0.113 0.000 2.893 89 Y HA 0.499 5.048 4.550 -0.001 0.000 0.195 89 Y C 0.488 176.362 175.900 -0.042 0.000 0.964 89 Y CA -0.031 58.023 58.100 -0.077 0.000 1.596 89 Y CB 0.018 38.441 38.460 -0.063 0.000 1.247 89 Y HN 0.316 nan 8.280 nan 0.000 0.464 90 D N -2.048 118.462 120.400 0.183 0.000 2.623 90 D HA 0.295 4.934 4.640 -0.001 0.000 0.241 90 D C 0.280 176.674 176.300 0.157 0.000 1.241 90 D CA -0.558 53.523 54.000 0.135 0.000 0.788 90 D CB 1.226 42.096 40.800 0.117 0.000 1.413 90 D HN 0.041 nan 8.370 nan 0.000 0.429 91 R N 1.028 121.652 120.500 0.207 0.000 2.133 91 R HA -0.223 4.117 4.340 -0.001 0.000 0.245 91 R C 1.509 177.980 176.300 0.285 0.000 1.137 91 R CA 1.240 57.544 56.100 0.340 0.000 0.947 91 R CB -0.356 30.079 30.300 0.225 0.000 0.865 91 R HN 0.310 nan 8.270 nan 0.000 0.437 92 R N 0.878 121.506 120.500 0.214 0.000 2.341 92 R HA -0.088 4.251 4.340 -0.001 0.000 0.213 92 R C 0.298 176.725 176.300 0.211 0.000 1.082 92 R CA 1.142 57.405 56.100 0.273 0.000 1.017 92 R CB -0.001 30.452 30.300 0.254 0.000 0.860 92 R HN 0.289 nan 8.270 nan 0.000 0.473 93 D N -1.347 119.130 120.400 0.129 0.000 2.402 93 D HA 0.076 4.716 4.640 -0.001 0.000 0.216 93 D C -0.529 175.771 176.300 -0.000 0.000 1.128 93 D CA 0.054 54.083 54.000 0.049 0.000 0.833 93 D CB 0.562 41.372 40.800 0.017 0.000 0.971 93 D HN -0.119 nan 8.370 nan 0.000 0.503 94 V N 1.091 121.005 119.914 0.001 0.000 2.481 94 V HA 0.339 4.458 4.120 -0.001 0.000 0.286 94 V C 1.445 177.578 176.094 0.065 0.000 1.042 94 V CA -0.023 62.231 62.300 -0.077 0.000 0.928 94 V CB 1.747 33.377 31.823 -0.322 0.000 0.986 94 V HN 0.234 nan 8.190 nan 0.000 0.462 95 T N -0.584 114.010 114.554 0.066 0.000 2.954 95 T HA 0.312 4.661 4.350 -0.001 0.000 0.252 95 T C 1.467 176.245 174.700 0.131 0.000 0.983 95 T CA 1.162 63.328 62.100 0.110 0.000 0.941 95 T CB 0.650 69.561 68.868 0.072 0.000 1.141 95 T HN 1.468 nan 8.240 nan 0.000 0.500 96 G N 2.423 111.289 108.800 0.110 0.000 2.507 96 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.240 96 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.240 96 G C 1.294 176.156 174.900 -0.063 0.000 1.119 96 G CA 0.712 45.883 45.100 0.118 0.000 0.664 96 G HN 0.605 nan 8.290 nan 0.000 0.516 97 R N 1.061 121.493 120.500 -0.114 0.000 2.105 97 R HA -0.045 4.295 4.340 -0.001 0.000 0.239 97 R C 2.555 178.710 176.300 -0.242 0.000 1.135 97 R CA 2.466 58.331 56.100 -0.392 0.000 0.967 97 R CB -0.565 29.682 30.300 -0.088 0.000 0.861 97 R HN 0.730 nan 8.270 nan 0.000 0.442 98 Q N -0.047 119.709 119.800 -0.073 0.000 1.993 98 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 98 Q C 2.243 178.217 176.000 -0.044 0.000 0.984 98 Q CA 1.698 57.496 55.803 -0.008 0.000 0.837 98 Q CB -0.165 28.649 28.738 0.127 0.000 0.902 98 Q HN 0.181 nan 8.270 nan 0.000 0.423 99 L N 0.448 121.685 121.223 0.024 0.000 2.127 99 L HA -0.218 4.121 4.340 -0.001 0.000 0.211 99 L C 2.295 179.149 176.870 -0.028 0.000 1.089 99 L CA 1.667 56.493 54.840 -0.024 0.000 0.757 99 L CB -0.843 41.297 42.059 0.135 0.000 0.899 99 L HN 0.197 nan 8.230 nan 0.000 0.434 100 A N -0.305 122.476 122.820 -0.066 0.000 1.865 100 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 100 A C 2.233 179.764 177.584 -0.089 0.000 1.191 100 A CA 1.958 53.941 52.037 -0.089 0.000 0.623 100 A CB -0.670 18.054 19.000 -0.460 0.000 0.826 100 A HN 0.481 nan 8.150 nan 0.000 0.444 101 N N 0.169 118.773 118.700 -0.159 0.000 2.061 101 N HA -0.159 4.580 4.740 -0.001 0.000 0.193 101 N C 1.830 177.236 175.510 -0.173 0.000 1.030 101 N CA 1.862 54.824 53.050 -0.146 0.000 0.856 101 N CB -0.581 37.818 38.487 -0.147 0.000 1.023 101 N HN 0.287 nan 8.380 nan 0.000 0.424 102 V N 0.787 120.533 119.914 -0.280 0.000 2.237 102 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 102 V C 1.962 177.889 176.094 -0.278 0.000 1.046 102 V CA 1.541 63.591 62.300 -0.417 0.000 1.007 102 V CB -0.934 30.433 31.823 -0.761 0.000 0.638 102 V HN 0.192 nan 8.190 nan 0.000 0.445 103 Y N 0.884 121.107 120.300 -0.129 0.000 2.151 103 Y HA -0.229 4.320 4.550 -0.001 0.000 0.284 103 Y C 2.584 178.438 175.900 -0.078 0.000 1.166 103 Y CA 1.356 59.416 58.100 -0.067 0.000 1.163 103 Y CB -1.235 37.226 38.460 0.002 0.000 0.974 103 Y HN 0.190 nan 8.280 nan 0.000 0.511 104 A N -0.499 122.359 122.820 0.064 0.000 1.908 104 A HA -0.294 4.026 4.320 -0.001 0.000 0.218 104 A C 2.157 179.717 177.584 -0.040 0.000 1.181 104 A CA 1.981 54.013 52.037 -0.009 0.000 0.627 104 A CB -0.770 18.207 19.000 -0.038 0.000 0.818 104 A HN 0.417 nan 8.150 nan 0.000 0.445 105 Q N -0.493 119.266 119.800 -0.070 0.000 1.993 105 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 105 Q C 2.213 178.172 176.000 -0.068 0.000 0.984 105 Q CA 2.577 58.332 55.803 -0.081 0.000 0.837 105 Q CB -0.901 27.763 28.738 -0.124 0.000 0.902 105 Q HN 0.636 nan 8.270 nan 0.000 0.423 106 T N 0.941 115.446 114.554 -0.082 0.000 2.580 106 T HA -0.182 4.167 4.350 -0.001 0.000 0.265 106 T C 1.802 176.462 174.700 -0.067 0.000 1.063 106 T CA 1.667 63.719 62.100 -0.081 0.000 1.170 106 T CB -0.570 68.250 68.868 -0.079 0.000 0.863 106 T HN 0.214 nan 8.240 nan 0.000 0.418 107 L N 0.719 121.923 121.223 -0.032 0.000 2.042 107 L HA -0.082 4.257 4.340 -0.001 0.000 0.210 107 L C 3.028 179.918 176.870 0.032 0.000 1.076 107 L CA 1.402 56.232 54.840 -0.016 0.000 0.749 107 L CB -1.172 40.901 42.059 0.023 0.000 0.893 107 L HN 0.417 nan 8.230 nan 0.000 0.432 108 G N -0.498 108.306 108.800 0.006 0.000 2.491 108 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.218 108 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.218 108 G C 1.540 176.488 174.900 0.080 0.000 1.180 108 G CA 1.479 46.597 45.100 0.031 0.000 0.774 108 G HN 0.323 nan 8.290 nan 0.000 0.562 109 T N 1.458 116.028 114.554 0.027 0.000 2.652 109 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 109 T C 2.379 177.103 174.700 0.039 0.000 1.039 109 T CA 1.221 63.333 62.100 0.020 0.000 1.153 109 T CB -0.263 68.593 68.868 -0.019 0.000 0.863 109 T HN 0.255 nan 8.240 nan 0.000 0.428 110 I N 0.432 121.010 120.570 0.013 0.000 2.113 110 I HA -0.238 3.932 4.170 -0.001 0.000 0.242 110 I C 2.135 178.323 176.117 0.119 0.000 1.064 110 I CA 1.663 62.974 61.300 0.019 0.000 1.320 110 I CB -0.469 37.467 38.000 -0.107 0.000 1.028 110 I HN 0.129 nan 8.210 nan 0.000 0.406 111 F N 1.231 121.202 119.950 0.034 0.000 2.373 111 F HA -0.234 4.295 4.527 0.004 0.000 0.300 111 F C 2.140 177.973 175.800 0.056 0.000 1.080 111 F CA 1.787 59.834 58.000 0.078 0.000 1.417 111 F CB -0.247 38.809 39.000 0.092 0.000 1.070 111 F HN 0.049 nan 8.300 nan 0.000 0.546 112 T N -1.747 112.842 114.554 0.058 0.000 3.111 112 T HA 0.025 4.375 4.350 -0.001 0.000 0.236 112 T C 1.521 176.203 174.700 -0.030 0.000 0.984 112 T CA 0.623 62.717 62.100 -0.010 0.000 1.195 112 T CB -0.084 68.812 68.868 0.047 0.000 0.929 112 T HN -0.026 nan 8.240 nan 0.000 0.431 113 E N 1.333 121.532 120.200 -0.002 0.000 2.033 113 E HA 0.086 4.436 4.350 -0.001 0.000 0.189 113 E C 0.901 177.500 176.600 -0.002 0.000 0.979 113 E CA 0.663 57.060 56.400 -0.004 0.000 0.802 113 E CB -0.080 29.620 29.700 0.001 0.000 0.763 113 E HN 0.347 nan 8.360 nan 0.000 0.449 114 Q N 0.061 119.870 119.800 0.015 0.000 2.395 114 Q HA 0.074 4.413 4.340 -0.001 0.000 0.271 114 Q C 1.009 177.019 176.000 0.017 0.000 1.026 114 Q CA 0.491 56.317 55.803 0.038 0.000 0.900 114 Q CB 0.999 29.794 28.738 0.095 0.000 1.266 114 Q HN 0.234 nan 8.270 nan 0.000 0.430 115 A N 3.574 126.406 122.820 0.021 0.000 1.841 115 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 115 A C 0.989 178.569 177.584 -0.007 0.000 1.199 115 A CA 1.505 53.542 52.037 0.000 0.000 0.621 115 A CB -0.022 18.981 19.000 0.006 0.000 0.835 115 A HN 0.562 nan 8.150 nan 0.000 0.445 116 K N 0.948 121.362 120.400 0.025 0.000 2.235 116 K HA 0.356 4.676 4.320 -0.001 0.000 0.266 116 K C -3.065 173.597 176.600 0.102 0.000 0.980 116 K CA -2.326 53.978 56.287 0.030 0.000 0.849 116 K CB 1.448 33.960 32.500 0.020 0.000 1.098 116 K HN 0.128 nan 8.250 nan 0.000 0.445 117 P HA 0.063 nan 4.420 nan 0.000 0.275 117 P C -0.640 176.871 177.300 0.352 0.000 1.228 117 P CA -0.269 62.995 63.100 0.272 0.000 0.786 117 P CB 0.266 32.174 31.700 0.346 0.000 0.927 118 Y N 0.650 121.057 120.300 0.178 0.000 2.610 118 Y HA -0.031 4.518 4.550 -0.002 0.000 0.332 118 Y C 1.439 177.426 175.900 0.145 0.000 1.201 118 Y CA 0.475 58.663 58.100 0.147 0.000 1.465 118 Y CB -0.134 38.420 38.460 0.157 0.000 1.283 118 Y HN 0.388 nan 8.280 nan 0.000 0.563 119 E N 3.297 123.588 120.200 0.150 0.000 2.028 119 E HA 0.359 4.709 4.350 -0.001 0.000 0.275 119 E C -0.905 175.790 176.600 0.158 0.000 1.171 119 E CA -0.331 56.129 56.400 0.099 0.000 1.186 119 E CB 0.009 29.728 29.700 0.032 0.000 1.256 119 E HN 0.403 nan 8.360 nan 0.000 0.474 120 V N -1.545 118.505 119.914 0.226 0.000 3.188 120 V HA 0.612 4.731 4.120 -0.001 0.000 0.305 120 V C -0.818 175.379 176.094 0.171 0.000 1.232 120 V CA -1.114 61.316 62.300 0.217 0.000 1.043 120 V CB 2.418 34.422 31.823 0.301 0.000 1.068 120 V HN 0.283 nan 8.190 nan 0.000 0.439 121 E N 0.782 121.022 120.200 0.067 0.000 2.308 121 E HA 0.735 5.085 4.350 -0.001 0.000 0.275 121 E C -2.133 174.395 176.600 -0.119 0.000 0.890 121 E CA -0.645 55.760 56.400 0.009 0.000 0.754 121 E CB 2.261 31.976 29.700 0.025 0.000 1.207 121 E HN 0.728 nan 8.360 nan 0.000 0.426 122 L N 2.303 123.431 121.223 -0.159 0.000 2.301 122 L HA 0.659 4.998 4.340 -0.001 0.000 0.264 122 L C -1.130 175.584 176.870 -0.260 0.000 1.016 122 L CA -0.747 53.897 54.840 -0.326 0.000 0.821 122 L CB 2.062 43.887 42.059 -0.391 0.000 1.346 122 L HN 0.697 nan 8.230 nan 0.000 0.429 123 C N 1.871 120.956 119.300 -0.358 0.000 2.516 123 C HA 0.810 5.270 4.460 -0.001 0.000 0.338 123 C C -1.066 173.872 174.990 -0.088 0.000 1.132 123 C CA -0.509 58.428 59.018 -0.135 0.000 1.310 123 C CB 0.522 28.246 27.740 -0.027 0.000 1.898 123 C HN 0.494 nan 8.230 nan 0.000 0.452 124 V N 5.368 125.344 119.914 0.104 0.000 2.435 124 V HA 0.865 4.985 4.120 -0.001 0.000 0.290 124 V C 0.486 176.792 176.094 0.352 0.000 1.030 124 V CA -0.072 62.367 62.300 0.233 0.000 0.881 124 V CB 1.432 33.415 31.823 0.268 0.000 0.983 124 V HN 1.181 nan 8.190 nan 0.000 0.445 125 A N 3.820 126.866 122.820 0.375 0.000 2.359 125 A HA 0.777 5.097 4.320 -0.001 0.000 0.303 125 A C -0.659 177.114 177.584 0.315 0.000 1.066 125 A CA -0.572 51.673 52.037 0.347 0.000 0.730 125 A CB 1.391 20.628 19.000 0.396 0.000 1.211 125 A HN 0.844 nan 8.150 nan 0.000 0.439 126 E N 1.375 121.732 120.200 0.262 0.000 2.227 126 E HA 0.641 4.991 4.350 -0.001 0.000 0.268 126 E C -1.834 174.873 176.600 0.179 0.000 0.907 126 E CA -0.632 55.910 56.400 0.236 0.000 0.786 126 E CB 2.158 32.009 29.700 0.252 0.000 1.191 126 E HN 0.609 nan 8.360 nan 0.000 0.411 127 V N 3.486 123.510 119.914 0.182 0.000 2.569 127 V HA 0.612 4.732 4.120 -0.001 0.000 0.301 127 V C -0.364 175.837 176.094 0.178 0.000 1.044 127 V CA -0.132 62.254 62.300 0.144 0.000 0.874 127 V CB 1.099 32.993 31.823 0.118 0.000 1.002 127 V HN 0.989 nan 8.190 nan 0.000 0.424 128 A N 5.712 128.625 122.820 0.156 0.000 2.655 128 A HA -0.021 4.298 4.320 -0.001 0.000 0.226 128 A C 0.448 178.206 177.584 0.290 0.000 1.081 128 A CA 0.800 52.949 52.037 0.186 0.000 0.802 128 A CB -0.455 18.600 19.000 0.091 0.000 0.973 128 A HN 1.022 nan 8.150 nan 0.000 0.501 129 H N -0.076 119.051 119.070 0.095 0.000 2.822 129 H HA 0.037 4.592 4.556 -0.001 0.000 0.373 129 H C 1.026 176.448 175.328 0.156 0.000 1.223 129 H CA 0.177 56.298 56.048 0.123 0.000 1.436 129 H CB 0.190 30.017 29.762 0.107 0.000 1.439 129 H HN 0.797 nan 8.280 nan 0.000 0.618 130 Y N 1.817 122.205 120.300 0.146 0.000 1.911 130 Y HA -0.314 4.236 4.550 -0.001 0.000 0.244 130 Y C 2.297 178.241 175.900 0.074 0.000 1.139 130 Y CA 2.054 60.204 58.100 0.083 0.000 1.070 130 Y CB -1.009 37.485 38.460 0.056 0.000 0.919 130 Y HN 0.757 nan 8.280 nan 0.000 0.497 131 G N 0.140 108.839 108.800 -0.168 0.000 2.484 131 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.215 131 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.215 131 G C 0.568 175.401 174.900 -0.113 0.000 1.219 131 G CA 0.559 45.492 45.100 -0.277 0.000 0.791 131 G HN 0.561 nan 8.290 nan 0.000 0.550 132 E N 1.330 121.516 120.200 -0.024 0.000 2.565 132 E HA 0.040 4.389 4.350 -0.001 0.000 0.268 132 E C -0.502 176.094 176.600 -0.006 0.000 1.000 132 E CA 0.796 57.187 56.400 -0.014 0.000 0.964 132 E CB 0.203 29.896 29.700 -0.012 0.000 0.955 132 E HN 0.286 nan 8.360 nan 0.000 0.459 133 T N 2.075 116.620 114.554 -0.015 0.000 2.809 133 T HA 0.616 4.965 4.350 -0.001 0.000 0.284 133 T C -0.634 174.064 174.700 -0.004 0.000 0.992 133 T CA -1.037 61.059 62.100 -0.007 0.000 0.957 133 T CB 1.672 70.530 68.868 -0.017 0.000 0.942 133 T HN 0.420 nan 8.240 nan 0.000 0.439 134 K N 1.176 121.579 120.400 0.007 0.000 2.551 134 K HA 0.465 4.785 4.320 -0.001 0.000 0.269 134 K C -0.908 175.700 176.600 0.013 0.000 0.949 134 K CA -0.851 55.440 56.287 0.007 0.000 0.849 134 K CB 1.746 34.249 32.500 0.005 0.000 1.411 134 K HN 0.379 nan 8.250 nan 0.000 0.432 135 R N 3.504 124.010 120.500 0.011 0.000 2.446 135 R HA 0.153 4.492 4.340 -0.001 0.000 0.325 135 R C -2.055 174.254 176.300 0.015 0.000 0.997 135 R CA -1.274 54.835 56.100 0.014 0.000 1.010 135 R CB -0.076 30.230 30.300 0.010 0.000 0.946 135 R HN 0.539 nan 8.270 nan 0.000 0.422 136 P HA -0.009 nan 4.420 nan 0.000 0.264 136 P C -0.588 176.711 177.300 -0.003 0.000 1.183 136 P CA 0.303 63.418 63.100 0.024 0.000 0.763 136 P CB 0.648 32.358 31.700 0.017 0.000 0.807 137 E N 2.287 122.483 120.200 -0.008 0.000 2.183 137 E HA 0.510 4.860 4.350 -0.001 0.000 0.271 137 E C -0.965 175.539 176.600 -0.159 0.000 0.919 137 E CA -0.735 55.592 56.400 -0.121 0.000 0.781 137 E CB 0.894 30.519 29.700 -0.125 0.000 1.140 137 E HN 0.377 nan 8.360 nan 0.000 0.402 138 L N 4.172 125.206 121.223 -0.314 0.000 2.365 138 L HA 0.505 4.845 4.340 -0.001 0.000 0.273 138 L C -1.269 175.351 176.870 -0.417 0.000 1.000 138 L CA -0.981 53.723 54.840 -0.226 0.000 0.819 138 L CB 1.169 43.146 42.059 -0.137 0.000 1.284 138 L HN 0.612 nan 8.230 nan 0.000 0.418 139 Y N 1.358 121.661 120.300 0.006 0.000 2.425 139 Y HA 0.510 5.059 4.550 -0.001 0.000 0.344 139 Y C -0.137 175.744 175.900 -0.033 0.000 0.969 139 Y CA -0.691 57.402 58.100 -0.012 0.000 1.052 139 Y CB 2.168 40.640 38.460 0.020 0.000 1.215 139 Y HN 0.435 nan 8.280 nan 0.000 0.451 140 R N 3.352 123.909 120.500 0.095 0.000 2.310 140 R HA 0.651 4.991 4.340 -0.001 0.000 0.324 140 R C -1.831 174.471 176.300 0.003 0.000 0.955 140 R CA -0.678 55.429 56.100 0.012 0.000 0.830 140 R CB 0.492 30.769 30.300 -0.038 0.000 1.154 140 R HN 0.651 nan 8.270 nan 0.000 0.458 141 I N 3.711 124.266 120.570 -0.024 0.000 2.362 141 I HA 0.230 4.399 4.170 -0.001 0.000 0.289 141 I C 0.701 176.779 176.117 -0.065 0.000 0.994 141 I CA -0.354 60.923 61.300 -0.038 0.000 1.158 141 I CB 1.860 39.852 38.000 -0.013 0.000 1.315 141 I HN 0.593 nan 8.210 nan 0.000 0.451 142 T N 1.703 116.190 114.554 -0.112 0.000 2.881 142 T HA 0.289 4.638 4.350 -0.001 0.000 0.278 142 T C 1.263 175.861 174.700 -0.169 0.000 0.982 142 T CA -0.315 61.690 62.100 -0.160 0.000 0.989 142 T CB 0.582 69.257 68.868 -0.322 0.000 1.058 142 T HN 0.597 nan 8.240 nan 0.000 0.529 143 Y N 0.507 120.772 120.300 -0.059 0.000 2.256 143 Y HA -0.065 4.485 4.550 0.000 0.000 0.288 143 Y C 1.868 177.668 175.900 -0.167 0.000 1.155 143 Y CA 1.514 59.599 58.100 -0.026 0.000 1.203 143 Y CB -0.882 37.604 38.460 0.043 0.000 0.980 143 Y HN 0.693 nan 8.280 nan 0.000 0.530 144 D N -0.501 119.329 120.400 -0.949 0.000 2.340 144 D HA 0.121 4.760 4.640 -0.001 0.000 0.220 144 D C 1.740 177.717 176.300 -0.539 0.000 1.039 144 D CA 0.822 54.141 54.000 -1.135 0.000 0.866 144 D CB 0.112 40.025 40.800 -1.479 0.000 0.913 144 D HN 0.613 nan 8.370 nan 0.000 0.523 145 G N 0.153 108.752 108.800 -0.335 0.000 2.213 145 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.236 145 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.236 145 G C 0.386 175.186 174.900 -0.167 0.000 0.991 145 G CA 0.163 45.157 45.100 -0.176 0.000 0.629 145 G HN 0.403 nan 8.290 nan 0.000 0.517 146 S N 0.633 116.191 115.700 -0.236 0.000 2.563 146 S HA 0.509 4.978 4.470 -0.001 0.000 0.284 146 S C 0.120 174.646 174.600 -0.122 0.000 1.331 146 S CA 0.497 58.591 58.200 -0.176 0.000 1.047 146 S CB 1.258 64.332 63.200 -0.211 0.000 0.859 146 S HN 0.701 nan 8.310 nan 0.000 0.514 147 I N 1.688 122.212 120.570 -0.076 0.000 2.607 147 I HA 0.664 4.834 4.170 -0.001 0.000 0.290 147 I C -0.942 175.171 176.117 -0.006 0.000 1.129 147 I CA -0.524 60.759 61.300 -0.028 0.000 1.042 147 I CB 1.296 39.288 38.000 -0.012 0.000 1.242 147 I HN 0.718 nan 8.210 nan 0.000 0.421 148 A N 6.161 128.987 122.820 0.011 0.000 2.539 148 A HA 0.707 5.026 4.320 -0.001 0.000 0.296 148 A C -1.565 176.023 177.584 0.006 0.000 1.073 148 A CA -0.643 51.392 52.037 -0.004 0.000 0.700 148 A CB 1.567 20.534 19.000 -0.055 0.000 1.296 148 A HN 0.668 nan 8.150 nan 0.000 0.405 149 D N 1.631 121.999 120.400 -0.053 0.000 2.381 149 D HA 0.467 5.106 4.640 -0.001 0.000 0.235 149 D C -0.690 175.460 176.300 -0.250 0.000 1.068 149 D CA -0.289 53.590 54.000 -0.203 0.000 0.832 149 D CB 1.431 42.001 40.800 -0.383 0.000 1.101 149 D HN 0.275 nan 8.370 nan 0.000 0.515 150 E N 2.500 122.535 120.200 -0.275 0.000 2.313 150 E HA 0.222 4.571 4.350 -0.001 0.000 0.276 150 E C -1.462 174.942 176.600 -0.327 0.000 1.031 150 E CA -1.704 54.501 56.400 -0.325 0.000 0.857 150 E CB 1.549 31.017 29.700 -0.387 0.000 1.040 150 E HN 0.307 nan 8.360 nan 0.000 0.408 151 P HA 0.013 nan 4.420 nan 0.000 0.240 151 P C 0.054 177.216 177.300 -0.229 0.000 1.190 151 P CA 1.146 64.041 63.100 -0.341 0.000 0.781 151 P CB 0.445 31.872 31.700 -0.456 0.000 0.931 152 H N -1.560 117.350 119.070 -0.266 0.000 2.258 152 H HA 0.294 4.850 4.556 -0.001 0.000 0.250 152 H C 0.176 175.373 175.328 -0.218 0.000 0.908 152 H CA -0.108 55.750 56.048 -0.316 0.000 1.096 152 H CB 0.560 29.985 29.762 -0.560 0.000 1.422 152 H HN 0.044 nan 8.280 nan 0.000 0.469 153 F N -0.586 119.233 119.950 -0.220 0.000 2.703 153 F HA 0.604 5.131 4.527 -0.001 0.000 0.308 153 F C -2.110 173.620 175.800 -0.116 0.000 1.126 153 F CA -1.353 56.547 58.000 -0.166 0.000 0.959 153 F CB 1.128 40.009 39.000 -0.198 0.000 1.297 153 F HN -0.310 nan 8.300 nan 0.000 0.441 154 V N 2.625 122.574 119.914 0.058 0.000 2.588 154 V HA 0.777 4.897 4.120 -0.001 0.000 0.304 154 V C -0.840 175.314 176.094 0.100 0.000 1.042 154 V CA -0.843 61.454 62.300 -0.006 0.000 0.877 154 V CB 1.706 33.506 31.823 -0.038 0.000 0.996 154 V HN 0.833 nan 8.190 nan 0.000 0.425 155 V N 5.711 125.675 119.914 0.083 0.000 2.680 155 V HA 0.775 4.895 4.120 -0.001 0.000 0.309 155 V C -0.255 175.861 176.094 0.036 0.000 1.052 155 V CA -0.481 61.870 62.300 0.086 0.000 0.908 155 V CB 1.798 33.696 31.823 0.125 0.000 1.001 155 V HN 0.991 nan 8.190 nan 0.000 0.431 156 M N 1.968 121.584 119.600 0.026 0.000 2.562 156 M HA 0.800 5.279 4.480 -0.001 0.000 0.281 156 M C -0.307 175.998 176.300 0.008 0.000 1.195 156 M CA -0.256 55.050 55.300 0.009 0.000 0.888 156 M CB 2.128 34.717 32.600 -0.019 0.000 1.731 156 M HN 1.399 nan 8.290 nan 0.000 0.493 157 G N 0.621 109.432 108.800 0.017 0.000 2.999 157 G HA2 0.433 4.392 3.960 -0.001 0.000 0.686 157 G HA3 0.433 4.392 3.960 -0.001 0.000 0.686 157 G C 0.198 175.115 174.900 0.029 0.000 1.057 157 G CA 0.085 45.199 45.100 0.023 0.000 0.784 157 G HN 2.743 nan 8.290 nan 0.000 0.575 158 G N 0.732 109.551 108.800 0.032 0.000 2.569 158 G HA2 0.195 4.155 3.960 -0.001 0.000 0.259 158 G HA3 0.195 4.155 3.960 -0.001 0.000 0.259 158 G C 0.333 175.251 174.900 0.030 0.000 1.263 158 G CA 0.706 45.824 45.100 0.030 0.000 0.928 158 G HN 2.165 nan 8.290 nan 0.000 0.572 159 T N 1.038 115.609 114.554 0.027 0.000 2.728 159 T HA 0.512 4.862 4.350 -0.001 0.000 0.296 159 T C 1.739 176.457 174.700 0.030 0.000 0.940 159 T CA 0.727 62.844 62.100 0.028 0.000 1.013 159 T CB 1.191 70.074 68.868 0.024 0.000 0.912 159 T HN 1.169 nan 8.240 nan 0.000 0.484 160 T N 1.117 115.692 114.554 0.035 0.000 2.901 160 T HA -0.027 4.322 4.350 -0.001 0.000 0.252 160 T C 1.634 176.361 174.700 0.045 0.000 1.035 160 T CA 0.295 62.420 62.100 0.042 0.000 1.142 160 T CB -0.232 68.664 68.868 0.046 0.000 0.869 160 T HN 0.414 nan 8.240 nan 0.000 0.442 161 E N 2.764 122.988 120.200 0.040 0.000 2.149 161 E HA -0.142 4.208 4.350 -0.001 0.000 0.215 161 E C -0.255 176.367 176.600 0.036 0.000 1.055 161 E CA 2.351 58.774 56.400 0.038 0.000 0.870 161 E CB -1.637 28.081 29.700 0.030 0.000 0.764 161 E HN 0.523 nan 8.360 nan 0.000 0.463 162 P HA -0.066 nan 4.420 nan 0.000 0.215 162 P C 1.516 178.826 177.300 0.017 0.000 1.157 162 P CA 1.257 64.369 63.100 0.020 0.000 0.859 162 P CB -0.012 31.698 31.700 0.015 0.000 0.786 163 I N 0.225 120.808 120.570 0.021 0.000 2.226 163 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 163 I C 2.682 178.810 176.117 0.019 0.000 1.100 163 I CA 1.556 62.866 61.300 0.015 0.000 1.374 163 I CB -1.023 36.992 38.000 0.025 0.000 1.057 163 I HN -0.096 nan 8.210 nan 0.000 0.413 164 A N 0.795 123.654 122.820 0.065 0.000 1.877 164 A HA -0.267 4.052 4.320 -0.001 0.000 0.216 164 A C 2.191 179.832 177.584 0.096 0.000 1.186 164 A CA 2.168 54.288 52.037 0.139 0.000 0.620 164 A CB -1.103 17.993 19.000 0.160 0.000 0.822 164 A HN 0.553 nan 8.150 nan 0.000 0.443 165 N N 0.005 118.740 118.700 0.058 0.000 2.084 165 N HA -0.159 4.580 4.740 -0.001 0.000 0.190 165 N C 1.974 177.482 175.510 -0.003 0.000 1.030 165 N CA 1.251 54.325 53.050 0.039 0.000 0.849 165 N CB -0.233 38.272 38.487 0.031 0.000 1.012 165 N HN 0.385 nan 8.380 nan 0.000 0.423 166 A N 1.368 124.174 122.820 -0.024 0.000 1.917 166 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 166 A C 2.230 179.751 177.584 -0.104 0.000 1.182 166 A CA 1.146 53.153 52.037 -0.050 0.000 0.633 166 A CB -0.737 18.236 19.000 -0.045 0.000 0.819 166 A HN 0.366 nan 8.150 nan 0.000 0.448 167 L N -0.987 120.120 121.223 -0.194 0.000 2.109 167 L HA -0.129 4.211 4.340 -0.001 0.000 0.207 167 L C 2.418 179.056 176.870 -0.386 0.000 1.086 167 L CA 1.193 55.771 54.840 -0.437 0.000 0.760 167 L CB -0.358 41.144 42.059 -0.929 0.000 0.910 167 L HN 0.330 nan 8.230 nan 0.000 0.437 168 K N 0.081 120.395 120.400 -0.143 0.000 2.293 168 K HA -0.237 4.083 4.320 -0.001 0.000 0.204 168 K C 1.579 178.209 176.600 0.049 0.000 1.045 168 K CA 1.593 57.926 56.287 0.077 0.000 0.933 168 K CB -0.004 32.576 32.500 0.134 0.000 0.736 168 K HN 0.503 nan 8.250 nan 0.000 0.463 169 E N -0.680 119.516 120.200 -0.007 0.000 2.207 169 E HA -0.041 4.309 4.350 -0.001 0.000 0.197 169 E C 1.828 178.417 176.600 -0.018 0.000 0.914 169 E CA 0.584 56.986 56.400 0.002 0.000 0.914 169 E CB 0.179 29.876 29.700 -0.004 0.000 0.893 169 E HN 0.174 nan 8.360 nan 0.000 0.479 170 S N 0.565 116.233 115.700 -0.053 0.000 2.500 170 S HA -0.155 4.314 4.470 -0.001 0.000 0.239 170 S C 0.669 175.228 174.600 -0.069 0.000 0.989 170 S CA 0.059 58.219 58.200 -0.065 0.000 0.951 170 S CB -0.505 62.650 63.200 -0.076 0.000 0.759 170 S HN 0.286 nan 8.310 nan 0.000 0.523 171 Y N 3.369 123.548 120.300 -0.201 0.000 2.754 171 Y HA 0.382 4.931 4.550 -0.000 0.000 0.349 171 Y C 0.380 176.200 175.900 -0.133 0.000 1.179 171 Y CA -0.979 57.000 58.100 -0.203 0.000 1.538 171 Y CB -0.522 37.789 38.460 -0.248 0.000 1.200 171 Y HN 0.308 nan 8.280 nan 0.000 0.522 172 A N 7.025 129.493 122.820 -0.586 0.000 2.343 172 A HA 0.169 4.489 4.320 -0.001 0.000 0.305 172 A C 1.481 178.557 177.584 -0.847 0.000 1.308 172 A CA -0.412 51.307 52.037 -0.529 0.000 0.949 172 A CB -0.027 18.803 19.000 -0.283 0.000 1.148 172 A HN 0.922 nan 8.150 nan 0.000 0.545 173 E N 2.345 122.077 120.200 -0.780 0.000 2.086 173 E HA -0.250 4.099 4.350 -0.001 0.000 0.205 173 E C 0.308 176.705 176.600 -0.339 0.000 1.027 173 E CA 1.841 57.866 56.400 -0.625 0.000 0.830 173 E CB 0.135 29.692 29.700 -0.238 0.000 0.751 173 E HN 0.777 nan 8.360 nan 0.000 0.456 174 N N -0.345 118.224 118.700 -0.218 0.000 2.761 174 N HA 0.240 4.979 4.740 -0.001 0.000 0.317 174 N C -1.057 174.411 175.510 -0.070 0.000 1.546 174 N CA 0.234 53.222 53.050 -0.103 0.000 1.015 174 N CB 0.616 39.066 38.487 -0.062 0.000 1.343 174 N HN 0.185 nan 8.380 nan 0.000 0.504 175 A N -0.081 122.688 122.820 -0.085 0.000 2.429 175 A HA 0.355 4.675 4.320 -0.001 0.000 0.242 175 A C 0.689 178.325 177.584 0.086 0.000 1.088 175 A CA -0.226 51.790 52.037 -0.035 0.000 0.784 175 A CB 0.169 19.125 19.000 -0.073 0.000 1.038 175 A HN 0.426 nan 8.150 nan 0.000 0.501 176 S N -0.260 115.467 115.700 0.045 0.000 2.632 176 S HA 0.306 4.775 4.470 -0.001 0.000 0.271 176 S C 1.201 175.789 174.600 -0.020 0.000 1.260 176 S CA -0.283 57.964 58.200 0.078 0.000 1.010 176 S CB 0.530 63.742 63.200 0.021 0.000 0.965 176 S HN 1.052 nan 8.310 nan 0.000 0.534 177 L N 3.846 125.017 121.223 -0.086 0.000 1.978 177 L HA -0.081 4.259 4.340 -0.001 0.000 0.218 177 L C 2.785 179.489 176.870 -0.277 0.000 1.075 177 L CA 2.971 57.544 54.840 -0.444 0.000 0.767 177 L CB -1.622 40.284 42.059 -0.255 0.000 0.890 177 L HN 0.997 nan 8.230 nan 0.000 0.434 178 T N -1.840 112.630 114.554 -0.140 0.000 2.759 178 T HA -0.203 4.146 4.350 -0.001 0.000 0.269 178 T C 1.511 176.154 174.700 -0.093 0.000 1.042 178 T CA 1.961 64.001 62.100 -0.099 0.000 1.140 178 T CB -0.408 68.425 68.868 -0.059 0.000 0.864 178 T HN 0.534 nan 8.240 nan 0.000 0.455 179 D N 0.682 121.030 120.400 -0.086 0.000 2.117 179 D HA 0.115 4.755 4.640 -0.001 0.000 0.198 179 D C 2.427 178.672 176.300 -0.092 0.000 0.982 179 D CA 1.288 55.242 54.000 -0.076 0.000 0.828 179 D CB -0.398 40.366 40.800 -0.061 0.000 0.967 179 D HN 0.513 nan 8.370 nan 0.000 0.464 180 A N 0.342 123.091 122.820 -0.119 0.000 1.898 180 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 180 A C 2.025 179.542 177.584 -0.112 0.000 1.181 180 A CA 0.875 52.843 52.037 -0.115 0.000 0.620 180 A CB -0.763 18.155 19.000 -0.137 0.000 0.819 180 A HN 0.246 nan 8.150 nan 0.000 0.442 181 L N 0.017 121.154 121.223 -0.143 0.000 1.989 181 L HA -0.181 4.159 4.340 -0.001 0.000 0.211 181 L C 2.384 179.213 176.870 -0.069 0.000 1.071 181 L CA 2.698 57.476 54.840 -0.102 0.000 0.749 181 L CB -0.825 41.169 42.059 -0.108 0.000 0.890 181 L HN 0.439 nan 8.230 nan 0.000 0.431 182 R N -0.179 120.280 120.500 -0.068 0.000 2.122 182 R HA -0.225 4.115 4.340 -0.001 0.000 0.236 182 R C 2.180 178.449 176.300 -0.052 0.000 1.129 182 R CA 2.531 58.599 56.100 -0.054 0.000 0.925 182 R CB -0.713 29.555 30.300 -0.053 0.000 0.850 182 R HN 0.453 nan 8.270 nan 0.000 0.431 183 I N 0.671 121.204 120.570 -0.061 0.000 2.151 183 I HA -0.287 3.882 4.170 -0.001 0.000 0.243 183 I C 2.382 178.465 176.117 -0.057 0.000 1.080 183 I CA 1.845 63.107 61.300 -0.062 0.000 1.339 183 I CB -1.768 36.189 38.000 -0.072 0.000 1.039 183 I HN 0.418 nan 8.210 nan 0.000 0.409 184 A N 0.838 123.628 122.820 -0.050 0.000 1.835 184 A HA -0.163 4.156 4.320 -0.001 0.000 0.215 184 A C 2.518 180.085 177.584 -0.027 0.000 1.199 184 A CA 2.401 54.415 52.037 -0.037 0.000 0.615 184 A CB -1.170 17.814 19.000 -0.027 0.000 0.838 184 A HN 0.233 nan 8.150 nan 0.000 0.444 185 V N 0.126 120.026 119.914 -0.024 0.000 2.324 185 V HA -0.305 3.814 4.120 -0.001 0.000 0.250 185 V C 3.028 179.112 176.094 -0.017 0.000 1.060 185 V CA 2.239 64.530 62.300 -0.015 0.000 1.042 185 V CB -1.547 30.266 31.823 -0.016 0.000 0.650 185 V HN 0.648 nan 8.190 nan 0.000 0.450 186 A N 0.124 122.929 122.820 -0.025 0.000 1.877 186 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 186 A C 2.433 180.001 177.584 -0.026 0.000 1.186 186 A CA 2.103 54.125 52.037 -0.025 0.000 0.620 186 A CB -0.893 18.088 19.000 -0.030 0.000 0.822 186 A HN 0.617 nan 8.150 nan 0.000 0.443 187 A N -0.764 122.033 122.820 -0.037 0.000 2.019 187 A HA -0.026 4.294 4.320 -0.001 0.000 0.219 187 A C 2.180 179.749 177.584 -0.024 0.000 1.164 187 A CA 1.478 53.489 52.037 -0.043 0.000 0.644 187 A CB -0.483 18.471 19.000 -0.076 0.000 0.805 187 A HN 0.540 nan 8.150 nan 0.000 0.449 188 L N -1.139 120.076 121.223 -0.014 0.000 2.095 188 L HA -0.066 4.274 4.340 -0.001 0.000 0.204 188 L C 2.668 179.539 176.870 0.002 0.000 1.080 188 L CA 0.855 55.695 54.840 0.000 0.000 0.759 188 L CB -0.252 41.811 42.059 0.007 0.000 0.914 188 L HN 0.319 nan 8.230 nan 0.000 0.439 189 R N -0.251 120.248 120.500 -0.002 0.000 2.211 189 R HA -0.181 4.159 4.340 -0.001 0.000 0.240 189 R C 2.166 178.466 176.300 -0.000 0.000 1.144 189 R CA 1.013 57.113 56.100 -0.000 0.000 0.992 189 R CB -0.459 29.839 30.300 -0.004 0.000 0.869 189 R HN 0.440 nan 8.270 nan 0.000 0.462 190 A N 0.844 123.662 122.820 -0.003 0.000 2.024 190 A HA -0.071 4.248 4.320 -0.001 0.000 0.220 190 A C 1.467 179.054 177.584 0.004 0.000 1.164 190 A CA 1.524 53.560 52.037 -0.002 0.000 0.643 190 A CB -0.235 18.761 19.000 -0.007 0.000 0.806 190 A HN 0.368 nan 8.150 nan 0.000 0.451 191 G N -0.669 108.136 108.800 0.008 0.000 3.288 191 G HA2 0.494 4.453 3.960 -0.001 0.000 0.337 191 G HA3 0.494 4.453 3.960 -0.001 0.000 0.337 191 G C -0.422 174.485 174.900 0.013 0.000 1.142 191 G CA 0.627 45.735 45.100 0.013 0.000 1.304 191 G HN 0.470 nan 8.290 nan 0.000 0.475 204 G N 1.019 109.822 108.800 0.005 0.000 2.338 204 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.296 204 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.296 204 G C -0.073 174.828 174.900 0.002 0.000 1.040 204 G CA 0.290 45.392 45.100 0.004 0.000 1.004 204 G HN 0.684 nan 8.290 nan 0.000 0.509 205 V N -0.271 119.646 119.914 0.004 0.000 3.295 205 V HA 0.664 4.784 4.120 -0.001 0.000 0.308 205 V C 1.837 177.934 176.094 0.004 0.000 1.068 205 V CA 0.141 62.442 62.300 0.003 0.000 1.062 205 V CB 1.409 33.233 31.823 0.003 0.000 1.162 205 V HN 1.045 nan 8.190 nan 0.000 0.456 206 A N 0.745 123.566 122.820 0.002 0.000 2.247 206 A HA 0.029 4.349 4.320 -0.001 0.000 0.205 206 A C 1.343 178.931 177.584 0.007 0.000 1.261 206 A CA 1.078 53.117 52.037 0.003 0.000 0.853 206 A CB -0.515 18.485 19.000 -0.000 0.000 0.793 206 A HN 0.628 nan 8.150 nan 0.000 0.487 207 S N 0.131 115.836 115.700 0.009 0.000 2.912 207 S HA 0.546 5.016 4.470 -0.001 0.000 0.184 207 S C -0.469 174.142 174.600 0.019 0.000 1.390 207 S CA -0.540 57.667 58.200 0.013 0.000 1.088 207 S CB -1.212 61.994 63.200 0.010 0.000 1.284 207 S HN 0.606 nan 8.310 nan 0.000 0.502 208 L N -0.572 120.666 121.223 0.024 0.000 2.933 208 L HA 0.698 5.038 4.340 -0.001 0.000 0.271 208 L C -0.802 176.095 176.870 0.044 0.000 1.071 208 L CA -0.971 53.890 54.840 0.035 0.000 0.938 208 L CB 0.873 42.952 42.059 0.033 0.000 1.534 208 L HN 0.151 nan 8.230 nan 0.000 0.396 209 E N 0.128 120.364 120.200 0.061 0.000 2.151 209 E HA 0.756 5.105 4.350 -0.001 0.000 0.275 209 E C -1.773 174.880 176.600 0.088 0.000 0.936 209 E CA -0.691 55.755 56.400 0.078 0.000 0.777 209 E CB 1.804 31.566 29.700 0.102 0.000 1.108 209 E HN 0.549 nan 8.360 nan 0.000 0.401 210 V N 2.752 122.714 119.914 0.079 0.000 2.686 210 V HA 0.821 4.940 4.120 -0.001 0.000 0.306 210 V C -0.744 175.394 176.094 0.074 0.000 1.065 210 V CA -0.525 61.826 62.300 0.085 0.000 0.894 210 V CB 1.525 33.373 31.823 0.041 0.000 1.004 210 V HN 0.821 nan 8.190 nan 0.000 0.424 211 A N 3.722 126.625 122.820 0.139 0.000 2.606 211 A HA 1.005 5.324 4.320 -0.001 0.000 0.293 211 A C -1.124 176.604 177.584 0.240 0.000 1.082 211 A CA -0.373 51.706 52.037 0.070 0.000 0.685 211 A CB 2.248 21.233 19.000 -0.026 0.000 1.284 211 A HN 1.767 nan 8.150 nan 0.000 0.408 212 V N -1.745 118.262 119.914 0.155 0.000 3.078 212 V HA 0.819 4.939 4.120 -0.001 0.000 0.311 212 V C -1.275 175.053 176.094 0.390 0.000 1.138 212 V CA -0.932 61.553 62.300 0.307 0.000 1.007 212 V CB 1.702 33.658 31.823 0.222 0.000 1.045 212 V HN 0.720 nan 8.190 nan 0.000 0.432 213 L N 2.645 124.130 121.223 0.437 0.000 2.315 213 L HA 0.460 4.799 4.340 -0.001 0.000 0.278 213 L C 0.044 177.062 176.870 0.246 0.000 1.088 213 L CA 0.326 55.397 54.840 0.386 0.000 0.899 213 L CB -0.055 42.235 42.059 0.386 0.000 1.277 213 L HN 0.863 nan 8.230 nan 0.000 0.431 214 D N 2.271 122.796 120.400 0.208 0.000 2.416 214 D HA 0.180 4.820 4.640 -0.001 0.000 0.240 214 D C 1.350 177.719 176.300 0.115 0.000 1.250 214 D CA 0.308 54.398 54.000 0.151 0.000 0.967 214 D CB 1.076 41.951 40.800 0.125 0.000 1.059 214 D HN 0.551 nan 8.370 nan 0.000 0.512 215 A N 4.206 127.076 122.820 0.083 0.000 2.042 215 A HA -0.304 4.015 4.320 -0.001 0.000 0.222 215 A C 2.050 179.722 177.584 0.147 0.000 1.167 215 A CA 1.695 53.791 52.037 0.097 0.000 0.649 215 A CB -0.573 18.452 19.000 0.041 0.000 0.809 215 A HN 0.632 nan 8.150 nan 0.000 0.457 216 N N -0.381 118.395 118.700 0.127 0.000 2.244 216 N HA -0.097 4.642 4.740 -0.001 0.000 0.183 216 N C 0.720 176.318 175.510 0.146 0.000 1.016 216 N CA 0.374 53.531 53.050 0.178 0.000 0.866 216 N CB -0.190 38.370 38.487 0.123 0.000 0.980 216 N HN 0.310 nan 8.380 nan 0.000 0.430 217 R N 0.955 121.483 120.500 0.046 0.000 2.585 217 R HA -0.019 4.321 4.340 -0.001 0.000 0.275 217 R C -1.611 174.529 176.300 -0.266 0.000 1.018 217 R CA -0.858 55.193 56.100 -0.081 0.000 1.072 217 R CB -0.034 30.255 30.300 -0.019 0.000 0.953 217 R HN 0.262 nan 8.270 nan 0.000 0.419 218 P HA -0.156 nan 4.420 nan 0.000 0.205 218 P C 1.048 178.171 177.300 -0.295 0.000 1.181 218 P CA 1.314 63.971 63.100 -0.738 0.000 0.933 218 P CB 0.172 31.576 31.700 -0.492 0.000 0.775 219 R N -1.326 119.069 120.500 -0.176 0.000 1.921 219 R HA 0.195 4.534 4.340 -0.001 0.000 0.190 219 R C 0.748 176.998 176.300 -0.084 0.000 1.595 219 R CA -0.057 55.977 56.100 -0.110 0.000 1.236 219 R CB 0.038 30.279 30.300 -0.098 0.000 1.010 219 R HN -0.135 nan 8.270 nan 0.000 0.482 220 R N 1.455 121.915 120.500 -0.067 0.000 2.357 220 R HA 0.089 4.428 4.340 -0.001 0.000 0.330 220 R C -0.231 176.097 176.300 0.047 0.000 1.102 220 R CA 0.158 56.245 56.100 -0.020 0.000 0.974 220 R CB 0.993 31.288 30.300 -0.008 0.000 1.002 220 R HN 0.418 nan 8.270 nan 0.000 0.463 221 A N 4.288 127.159 122.820 0.084 0.000 2.346 221 A HA 0.020 4.340 4.320 -0.001 0.000 0.242 221 A C -0.215 177.530 177.584 0.268 0.000 1.323 221 A CA 0.052 52.173 52.037 0.140 0.000 0.940 221 A CB -0.180 18.902 19.000 0.137 0.000 0.943 221 A HN 0.523 nan 8.150 nan 0.000 0.501 222 F N 0.153 120.141 119.950 0.063 0.000 2.480 222 F HA 0.694 5.221 4.527 -0.001 0.000 0.329 222 F C 0.114 175.959 175.800 0.074 0.000 1.091 222 F CA -1.380 56.675 58.000 0.092 0.000 0.972 222 F CB 1.259 40.307 39.000 0.080 0.000 1.150 222 F HN 0.160 nan 8.300 nan 0.000 0.467 223 R N 5.591 125.788 120.500 -0.504 0.000 2.522 223 R HA 0.367 4.706 4.340 -0.001 0.000 0.273 223 R C -1.385 174.580 176.300 -0.558 0.000 1.133 223 R CA -0.717 55.134 56.100 -0.415 0.000 0.969 223 R CB 1.477 31.692 30.300 -0.143 0.000 1.235 223 R HN 0.823 nan 8.270 nan 0.000 0.433 224 R N 3.545 123.760 120.500 -0.476 0.000 2.390 224 R HA 0.295 4.635 4.340 -0.001 0.000 0.291 224 R C -0.096 176.121 176.300 -0.139 0.000 1.070 224 R CA -0.696 55.227 56.100 -0.296 0.000 1.014 224 R CB 0.721 30.911 30.300 -0.184 0.000 1.007 224 R HN 0.301 nan 8.270 nan 0.000 0.466 225 I N 2.087 122.609 120.570 -0.080 0.000 2.308 225 I HA -0.016 4.153 4.170 -0.001 0.000 0.293 225 I C 1.220 177.321 176.117 -0.027 0.000 1.078 225 I CA 0.564 61.837 61.300 -0.045 0.000 1.292 225 I CB 1.127 39.109 38.000 -0.031 0.000 1.423 225 I HN 0.607 nan 8.210 nan 0.000 0.493 226 T N 3.891 118.429 114.554 -0.026 0.000 2.619 226 T HA 0.125 4.474 4.350 -0.001 0.000 0.330 226 T C 1.509 176.204 174.700 -0.008 0.000 1.037 226 T CA 0.518 62.609 62.100 -0.015 0.000 1.005 226 T CB 0.503 69.362 68.868 -0.015 0.000 1.084 226 T HN 0.753 nan 8.240 nan 0.000 0.521 227 G N 0.066 108.863 108.800 -0.004 0.000 2.395 227 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.214 227 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.214 227 G C 1.954 176.851 174.900 -0.005 0.000 1.177 227 G CA 0.995 46.093 45.100 -0.003 0.000 0.794 227 G HN 0.802 nan 8.290 nan 0.000 0.532 228 S N 1.459 117.155 115.700 -0.006 0.000 2.345 228 S HA 0.171 4.641 4.470 -0.001 0.000 0.219 228 S C 2.640 177.234 174.600 -0.009 0.000 1.031 228 S CA 1.420 59.616 58.200 -0.007 0.000 0.984 228 S CB -0.666 62.530 63.200 -0.006 0.000 0.874 228 S HN 0.524 nan 8.310 nan 0.000 0.451 229 A N 1.858 124.671 122.820 -0.011 0.000 1.972 229 A HA 0.145 4.465 4.320 -0.001 0.000 0.219 229 A C 2.223 179.797 177.584 -0.017 0.000 1.169 229 A CA 1.234 53.263 52.037 -0.014 0.000 0.635 229 A CB -0.891 18.100 19.000 -0.015 0.000 0.810 229 A HN 0.566 nan 8.150 nan 0.000 0.446 230 L N -0.819 120.394 121.223 -0.016 0.000 2.013 230 L HA -0.280 4.059 4.340 -0.001 0.000 0.212 230 L C 2.655 179.514 176.870 -0.018 0.000 1.073 230 L CA 1.970 56.800 54.840 -0.018 0.000 0.753 230 L CB -0.372 41.680 42.059 -0.012 0.000 0.890 230 L HN 0.360 nan 8.230 nan 0.000 0.432 231 Q N -0.078 119.714 119.800 -0.014 0.000 2.133 231 Q HA -0.271 4.068 4.340 -0.001 0.000 0.208 231 Q C 2.282 178.272 176.000 -0.016 0.000 0.991 231 Q CA 1.910 57.705 55.803 -0.013 0.000 0.867 231 Q CB -0.561 28.171 28.738 -0.010 0.000 0.911 231 Q HN 0.744 nan 8.270 nan 0.000 0.417 232 A N -0.062 122.749 122.820 -0.016 0.000 2.032 232 A HA -0.159 4.161 4.320 -0.001 0.000 0.221 232 A C 1.797 179.368 177.584 -0.022 0.000 1.165 232 A CA 1.370 53.397 52.037 -0.017 0.000 0.645 232 A CB -0.184 18.807 19.000 -0.015 0.000 0.807 232 A HN 0.302 nan 8.150 nan 0.000 0.453 233 L N -1.898 119.308 121.223 -0.028 0.000 2.672 233 L HA 0.336 4.676 4.340 -0.001 0.000 0.236 233 L C 0.549 177.396 176.870 -0.038 0.000 1.092 233 L CA -0.088 54.729 54.840 -0.037 0.000 0.887 233 L CB -0.390 41.638 42.059 -0.051 0.000 1.168 233 L HN 0.300 nan 8.230 nan 0.000 0.502 234 L N 0.343 121.548 121.223 -0.030 0.000 2.483 234 L HA 0.133 4.473 4.340 -0.001 0.000 0.276 234 L C 0.194 177.049 176.870 -0.025 0.000 1.213 234 L CA 0.320 55.144 54.840 -0.027 0.000 0.843 234 L CB 0.813 42.861 42.059 -0.019 0.000 1.107 234 L HN -0.133 nan 8.230 nan 0.000 0.487 235 V N 4.729 124.628 119.914 -0.025 0.000 2.498 235 V HA 0.206 4.326 4.120 -0.001 0.000 0.279 235 V C -0.076 176.007 176.094 -0.018 0.000 1.048 235 V CA -0.570 61.715 62.300 -0.024 0.000 0.967 235 V CB 1.204 33.011 31.823 -0.027 0.000 0.988 235 V HN 0.953 nan 8.190 nan 0.000 0.473 236 D N 4.270 124.659 120.400 -0.017 0.000 2.382 236 D HA 0.352 4.992 4.640 -0.001 0.000 0.245 236 D C 0.132 176.425 176.300 -0.013 0.000 1.120 236 D CA 0.218 54.210 54.000 -0.014 0.000 0.890 236 D CB 0.944 41.736 40.800 -0.013 0.000 1.201 236 D HN 0.838 nan 8.370 nan 0.000 0.433 237 Q N 0.000 119.794 119.800 -0.011 0.000 2.315 237 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 237 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 237 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481