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 3krd_1_K 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 LRAGXXXXXX XXXXXXGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALL 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 0.000 174.605 174.600 0.008 0.000 1.055 8 S CA 0.000 58.204 58.200 0.007 0.000 1.107 8 S CB 0.000 63.205 63.200 0.009 0.000 0.593 9 P HA -0.107 nan 4.420 nan 0.000 0.215 9 P C 1.184 178.497 177.300 0.023 0.000 1.153 9 P CA 1.360 64.468 63.100 0.013 0.000 0.853 9 P CB 0.134 31.843 31.700 0.016 0.000 0.788 10 E N -0.485 119.730 120.200 0.025 0.000 2.077 10 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 10 E C 2.200 178.821 176.600 0.034 0.000 0.989 10 E CA 1.002 57.422 56.400 0.034 0.000 0.800 10 E CB -0.423 29.295 29.700 0.029 0.000 0.746 10 E HN 0.206 nan 8.360 nan 0.000 0.452 11 Q N 1.076 120.891 119.800 0.024 0.000 2.084 11 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 11 Q C 1.998 178.008 176.000 0.016 0.000 0.978 11 Q CA 1.809 57.624 55.803 0.021 0.000 0.844 11 Q CB -0.291 28.455 28.738 0.013 0.000 0.898 11 Q HN 0.242 nan 8.270 nan 0.000 0.426 12 A N 0.297 123.122 122.820 0.007 0.000 1.902 12 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 12 A C 2.136 179.710 177.584 -0.016 0.000 1.181 12 A CA 1.840 53.870 52.037 -0.011 0.000 0.623 12 A CB -0.746 18.242 19.000 -0.020 0.000 0.818 12 A HN 0.606 nan 8.150 nan 0.000 0.443 13 M N -0.353 119.258 119.600 0.018 0.000 2.117 13 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 13 M C 2.113 178.480 176.300 0.113 0.000 1.065 13 M CA 2.205 57.544 55.300 0.066 0.000 1.114 13 M CB -0.270 32.406 32.600 0.126 0.000 1.361 13 M HN 0.431 nan 8.290 nan 0.000 0.408 14 R N -0.072 120.479 120.500 0.085 0.000 2.073 14 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 14 R C 2.002 178.343 176.300 0.068 0.000 1.134 14 R CA 2.077 58.230 56.100 0.090 0.000 0.952 14 R CB -0.339 29.997 30.300 0.060 0.000 0.850 14 R HN 0.552 nan 8.270 nan 0.000 0.433 15 E N -0.063 120.155 120.200 0.030 0.000 2.077 15 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 15 E C 2.221 178.820 176.600 -0.002 0.000 0.989 15 E CA 1.154 57.559 56.400 0.009 0.000 0.800 15 E CB -0.036 29.660 29.700 -0.007 0.000 0.746 15 E HN 0.364 nan 8.360 nan 0.000 0.452 16 R N 0.471 120.951 120.500 -0.032 0.000 2.073 16 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 16 R C 2.646 178.982 176.300 0.059 0.000 1.134 16 R CA 1.406 57.449 56.100 -0.095 0.000 0.952 16 R CB -0.405 29.663 30.300 -0.387 0.000 0.850 16 R HN 0.010 nan 8.270 nan 0.000 0.433 17 S N 0.473 116.322 115.700 0.248 0.000 2.382 17 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 17 S C 1.855 176.479 174.600 0.039 0.000 1.027 17 S CA 1.423 59.828 58.200 0.342 0.000 0.991 17 S CB -0.080 63.391 63.200 0.451 0.000 0.823 17 S HN 0.198 nan 8.310 nan 0.000 0.469 18 E N 1.273 121.499 120.200 0.044 0.000 2.077 18 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 18 E C 1.963 178.539 176.600 -0.039 0.000 0.989 18 E CA 1.150 57.550 56.400 -0.000 0.000 0.800 18 E CB -0.626 29.083 29.700 0.015 0.000 0.746 18 E HN 0.590 nan 8.360 nan 0.000 0.452 19 L N -0.453 120.749 121.223 -0.035 0.000 2.046 19 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 19 L C 2.189 179.014 176.870 -0.075 0.000 1.077 19 L CA 1.693 56.508 54.840 -0.042 0.000 0.747 19 L CB -0.383 41.658 42.059 -0.030 0.000 0.896 19 L HN 0.229 nan 8.230 nan 0.000 0.432 20 A N -0.354 122.385 122.820 -0.136 0.000 1.898 20 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 20 A C 2.427 179.843 177.584 -0.281 0.000 1.181 20 A CA 1.590 53.485 52.037 -0.236 0.000 0.620 20 A CB -0.620 18.094 19.000 -0.475 0.000 0.819 20 A HN 0.451 nan 8.150 nan 0.000 0.442 21 R N -0.189 120.128 120.500 -0.305 0.000 2.081 21 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 21 R C 2.107 178.358 176.300 -0.081 0.000 1.131 21 R CA 1.819 57.811 56.100 -0.180 0.000 0.960 21 R CB -0.218 30.018 30.300 -0.108 0.000 0.856 21 R HN 0.532 nan 8.270 nan 0.000 0.436 22 K N -1.012 119.351 120.400 -0.062 0.000 2.057 22 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 22 K C 2.027 178.614 176.600 -0.021 0.000 1.049 22 K CA 1.437 57.706 56.287 -0.030 0.000 0.931 22 K CB -0.331 32.156 32.500 -0.021 0.000 0.714 22 K HN 0.305 nan 8.250 nan 0.000 0.440 23 G N 1.224 110.007 108.800 -0.028 0.000 2.418 23 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 23 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 23 G C 1.489 176.395 174.900 0.011 0.000 1.158 23 G CA 0.812 45.909 45.100 -0.005 0.000 0.771 23 G HN 0.157 nan 8.290 nan 0.000 0.545 24 I N 1.392 121.960 120.570 -0.002 0.000 2.286 24 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 24 I C 3.256 179.385 176.117 0.021 0.000 1.115 24 I CA 0.877 62.190 61.300 0.020 0.000 1.392 24 I CB -0.184 37.825 38.000 0.015 0.000 1.065 24 I HN 0.234 nan 8.210 nan 0.000 0.418 25 A N 1.793 124.618 122.820 0.008 0.000 1.902 25 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 25 A C 2.338 179.931 177.584 0.016 0.000 1.181 25 A CA 1.783 53.827 52.037 0.011 0.000 0.623 25 A CB -0.662 18.340 19.000 0.004 0.000 0.818 25 A HN 0.549 nan 8.150 nan 0.000 0.443 26 R N -0.445 120.065 120.500 0.015 0.000 2.323 26 R HA 0.367 4.706 4.340 -0.000 0.000 0.198 26 R C 0.584 176.902 176.300 0.029 0.000 0.988 26 R CA 0.618 56.729 56.100 0.019 0.000 1.041 26 R CB -0.429 29.880 30.300 0.014 0.000 0.926 26 R HN 0.355 nan 8.270 nan 0.000 0.476 27 A N 1.548 124.392 122.820 0.039 0.000 2.282 27 A HA 0.392 4.711 4.320 -0.000 0.000 0.319 27 A C -0.536 177.077 177.584 0.048 0.000 1.121 27 A CA -0.844 51.227 52.037 0.057 0.000 0.836 27 A CB 0.770 19.820 19.000 0.084 0.000 1.146 27 A HN 0.273 nan 8.150 nan 0.000 0.494 28 K N 0.608 121.042 120.400 0.057 0.000 2.286 28 K HA 0.289 4.609 4.320 -0.000 0.000 0.256 28 K C -0.043 176.577 176.600 0.034 0.000 0.999 28 K CA 0.148 56.461 56.287 0.044 0.000 0.908 28 K CB 0.333 32.863 32.500 0.050 0.000 0.981 28 K HN 0.598 nan 8.250 nan 0.000 0.500 29 S N 0.535 116.250 115.700 0.025 0.000 2.617 29 S HA 0.431 4.901 4.470 -0.000 0.000 0.283 29 S C -0.524 174.085 174.600 0.016 0.000 1.189 29 S CA -0.940 57.270 58.200 0.017 0.000 1.036 29 S CB 1.368 64.577 63.200 0.015 0.000 1.014 29 S HN 0.292 nan 8.310 nan 0.000 0.522 30 V N 2.083 122.004 119.914 0.011 0.000 2.789 30 V HA 0.665 4.785 4.120 -0.000 0.000 0.311 30 V C -0.748 175.372 176.094 0.043 0.000 1.073 30 V CA -0.661 61.652 62.300 0.022 0.000 0.921 30 V CB 1.987 33.801 31.823 -0.015 0.000 1.009 30 V HN 0.631 nan 8.190 nan 0.000 0.426 31 V N 2.092 122.048 119.914 0.071 0.000 2.841 31 V HA 0.922 5.042 4.120 -0.000 0.000 0.310 31 V C -0.278 175.875 176.094 0.097 0.000 1.090 31 V CA -0.371 61.973 62.300 0.073 0.000 0.930 31 V CB 2.133 33.974 31.823 0.030 0.000 1.014 31 V HN 1.137 nan 8.190 nan 0.000 0.425 32 A N 5.123 127.987 122.820 0.074 0.000 2.359 32 A HA 0.983 5.303 4.320 -0.000 0.000 0.303 32 A C -1.291 176.289 177.584 -0.007 0.000 1.066 32 A CA -0.460 51.538 52.037 -0.065 0.000 0.730 32 A CB 1.459 20.398 19.000 -0.101 0.000 1.211 32 A HN 1.319 nan 8.150 nan 0.000 0.439 33 L N -0.009 121.201 121.223 -0.023 0.000 2.434 33 L HA 0.991 5.331 4.340 -0.000 0.000 0.260 33 L C -0.001 176.962 176.870 0.155 0.000 0.983 33 L CA -0.734 54.192 54.840 0.144 0.000 0.820 33 L CB 1.426 43.652 42.059 0.279 0.000 1.361 33 L HN 0.967 nan 8.230 nan 0.000 0.410 34 A N 1.536 124.496 122.820 0.234 0.000 2.386 34 A HA 0.658 4.978 4.320 -0.000 0.000 0.248 34 A C -0.727 177.057 177.584 0.332 0.000 1.082 34 A CA 0.515 52.681 52.037 0.215 0.000 0.789 34 A CB 0.011 19.119 19.000 0.179 0.000 1.025 34 A HN 1.410 nan 8.150 nan 0.000 0.490 35 Y N -2.588 117.753 120.300 0.068 0.000 2.764 35 Y HA 0.584 5.134 4.550 -0.000 0.000 0.331 35 Y C 0.784 176.691 175.900 0.012 0.000 1.280 35 Y CA -0.267 57.847 58.100 0.023 0.000 1.065 35 Y CB 0.700 39.157 38.460 -0.006 0.000 1.319 35 Y HN 0.757 nan 8.280 nan 0.000 0.453 36 A N 0.784 123.594 122.820 -0.017 0.000 1.933 36 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 36 A C 1.773 179.150 177.584 -0.344 0.000 1.175 36 A CA 1.812 53.777 52.037 -0.121 0.000 0.628 36 A CB -1.482 17.534 19.000 0.026 0.000 0.814 36 A HN 1.329 nan 8.150 nan 0.000 0.444 37 G N -2.407 105.939 108.800 -0.756 0.000 3.189 37 G HA2 0.470 4.430 3.960 -0.000 0.000 0.225 37 G HA3 0.470 4.430 3.960 -0.000 0.000 0.225 37 G C 0.602 175.070 174.900 -0.719 0.000 1.159 37 G CA 0.820 45.581 45.100 -0.564 0.000 0.763 37 G HN 1.306 nan 8.290 nan 0.000 0.549 38 G N -1.239 106.930 108.800 -1.051 0.000 2.553 38 G HA2 0.296 4.256 3.960 -0.000 0.000 0.106 38 G HA3 0.296 4.256 3.960 -0.000 0.000 0.106 38 G C -1.656 173.054 174.900 -0.316 0.000 1.126 38 G CA 0.141 44.938 45.100 -0.505 0.000 1.075 38 G HN 0.560 nan 8.290 nan 0.000 0.472 39 V N 0.533 120.426 119.914 -0.035 0.000 2.876 39 V HA 0.798 4.918 4.120 -0.000 0.000 0.312 39 V C -0.971 175.153 176.094 0.050 0.000 1.085 39 V CA -0.623 61.678 62.300 0.003 0.000 0.945 39 V CB 1.828 33.553 31.823 -0.163 0.000 1.017 39 V HN 1.020 nan 8.190 nan 0.000 0.428 40 L N 3.440 124.615 121.223 -0.081 0.000 2.362 40 L HA 0.742 5.082 4.340 -0.000 0.000 0.275 40 L C -1.612 175.088 176.870 -0.285 0.000 0.998 40 L CA 0.118 54.885 54.840 -0.121 0.000 0.820 40 L CB 1.511 43.509 42.059 -0.101 0.000 1.270 40 L HN 0.460 nan 8.230 nan 0.000 0.415 41 F N 4.790 124.759 119.950 0.031 0.000 2.449 41 F HA 0.693 5.220 4.527 -0.000 0.000 0.342 41 F C -0.405 175.401 175.800 0.009 0.000 1.127 41 F CA -0.660 57.360 58.000 0.034 0.000 0.975 41 F CB 2.079 41.115 39.000 0.060 0.000 1.146 41 F HN 0.140 nan 8.300 nan 0.000 0.444 42 V N 2.897 122.923 119.914 0.187 0.000 2.577 42 V HA 0.880 5.000 4.120 -0.000 0.000 0.303 42 V C -0.559 175.590 176.094 0.091 0.000 1.042 42 V CA -0.876 61.486 62.300 0.104 0.000 0.872 42 V CB 1.455 33.303 31.823 0.041 0.000 0.998 42 V HN 0.883 nan 8.190 nan 0.000 0.423 43 A N 3.044 125.910 122.820 0.076 0.000 2.435 43 A HA 0.798 5.118 4.320 -0.000 0.000 0.304 43 A C -0.582 177.029 177.584 0.046 0.000 1.064 43 A CA -0.682 51.389 52.037 0.057 0.000 0.727 43 A CB 1.598 20.632 19.000 0.057 0.000 1.284 43 A HN 0.882 nan 8.150 nan 0.000 0.415 44 E N 1.772 121.995 120.200 0.038 0.000 2.180 44 E HA 0.286 4.636 4.350 -0.000 0.000 0.283 44 E C -0.972 175.654 176.600 0.044 0.000 1.061 44 E CA -0.226 56.194 56.400 0.034 0.000 0.861 44 E CB 0.352 30.068 29.700 0.027 0.000 1.056 44 E HN 0.504 nan 8.360 nan 0.000 0.407 45 N N 6.018 124.743 118.700 0.042 0.000 2.549 45 N HA 0.169 4.909 4.740 -0.000 0.000 0.290 45 N C -2.310 173.218 175.510 0.031 0.000 1.122 45 N CA -1.647 51.431 53.050 0.047 0.000 0.885 45 N CB 1.920 40.447 38.487 0.067 0.000 1.455 45 N HN 0.294 nan 8.380 nan 0.000 0.521 46 P HA -0.073 nan 4.420 nan 0.000 0.216 46 P C 0.609 177.912 177.300 0.004 0.000 1.153 46 P CA 0.668 63.774 63.100 0.009 0.000 0.844 46 P CB 0.269 31.970 31.700 0.002 0.000 0.787 47 S N 0.145 115.843 115.700 -0.002 0.000 2.549 47 S HA 0.054 4.524 4.470 -0.000 0.000 0.283 47 S C 1.676 176.277 174.600 0.002 0.000 1.320 47 S CA -0.578 57.613 58.200 -0.016 0.000 1.058 47 S CB 0.393 63.561 63.200 -0.053 0.000 0.882 47 S HN 0.067 nan 8.310 nan 0.000 0.498 48 R N 3.296 123.795 120.500 -0.002 0.000 2.075 48 R HA 0.010 4.350 4.340 -0.000 0.000 0.232 48 R C 1.866 178.176 176.300 0.017 0.000 1.126 48 R CA 1.485 57.592 56.100 0.011 0.000 0.963 48 R CB -0.854 29.450 30.300 0.006 0.000 0.858 48 R HN 0.531 nan 8.270 nan 0.000 0.435 49 S N 0.676 116.373 115.700 -0.004 0.000 2.470 49 S HA 0.257 4.727 4.470 -0.000 0.000 0.222 49 S C 0.670 175.269 174.600 -0.003 0.000 1.024 49 S CA -0.083 58.117 58.200 -0.000 0.000 0.931 49 S CB 0.205 63.396 63.200 -0.015 0.000 0.791 49 S HN 0.112 nan 8.310 nan 0.000 0.513 50 L N 2.785 123.972 121.223 -0.060 0.000 2.257 50 L HA 0.421 4.761 4.340 -0.000 0.000 0.290 50 L C -0.300 176.634 176.870 0.107 0.000 1.044 50 L CA -0.374 54.398 54.840 -0.112 0.000 0.810 50 L CB 0.944 42.691 42.059 -0.520 0.000 1.193 50 L HN 0.106 nan 8.230 nan 0.000 0.425 51 Q N 2.812 122.797 119.800 0.309 0.000 2.245 51 Q HA 0.339 4.679 4.340 -0.000 0.000 0.256 51 Q C -0.099 176.177 176.000 0.460 0.000 0.942 51 Q CA -0.670 55.325 55.803 0.321 0.000 0.896 51 Q CB 2.327 31.211 28.738 0.244 0.000 1.272 51 Q HN 0.483 nan 8.270 nan 0.000 0.442 52 K N 1.073 121.653 120.400 0.298 0.000 2.355 52 K HA 0.316 4.636 4.320 -0.000 0.000 0.198 52 K C 0.008 176.632 176.600 0.041 0.000 1.039 52 K CA 0.323 56.712 56.287 0.169 0.000 1.075 52 K CB 0.787 33.313 32.500 0.043 0.000 0.870 52 K HN 0.478 nan 8.250 nan 0.000 0.540 53 I N 0.635 121.275 120.570 0.116 0.000 2.498 53 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 53 I C -0.687 175.524 176.117 0.157 0.000 1.032 53 I CA -0.750 60.579 61.300 0.049 0.000 1.073 53 I CB 2.147 40.169 38.000 0.037 0.000 1.251 53 I HN -0.135 nan 8.210 nan 0.000 0.426 54 S N 4.314 120.058 115.700 0.074 0.000 2.579 54 S HA 0.321 4.791 4.470 -0.000 0.000 0.272 54 S C -1.136 173.100 174.600 -0.606 0.000 1.141 54 S CA -0.694 57.360 58.200 -0.243 0.000 0.843 54 S CB 1.920 65.040 63.200 -0.134 0.000 1.122 54 S HN 0.697 nan 8.310 nan 0.000 0.468 55 E N 2.323 121.830 120.200 -1.156 0.000 2.354 55 E HA 0.323 4.673 4.350 -0.000 0.000 0.269 55 E C -0.017 176.435 176.600 -0.247 0.000 1.036 55 E CA -0.326 55.605 56.400 -0.782 0.000 0.876 55 E CB 0.582 29.848 29.700 -0.724 0.000 1.009 55 E HN 0.672 nan 8.360 nan 0.000 0.416 56 L N 3.104 124.316 121.223 -0.019 0.000 2.519 56 L HA 0.264 4.604 4.340 -0.000 0.000 0.194 56 L C 0.078 177.083 176.870 0.226 0.000 1.072 56 L CA -0.013 54.884 54.840 0.095 0.000 0.845 56 L CB 0.401 42.577 42.059 0.195 0.000 1.138 56 L HN 0.615 nan 8.230 nan 0.000 0.487 57 Y N -0.835 119.501 120.300 0.060 0.000 2.896 57 Y HA 0.146 4.696 4.550 -0.000 0.000 0.317 57 Y C 0.540 176.494 175.900 0.091 0.000 1.444 57 Y CA -0.965 57.178 58.100 0.073 0.000 1.084 57 Y CB 0.549 39.066 38.460 0.095 0.000 1.382 57 Y HN -0.100 nan 8.280 nan 0.000 0.471 58 D N 0.301 120.618 120.400 -0.139 0.000 2.154 58 D HA -0.178 4.462 4.640 -0.000 0.000 0.190 58 D C 0.910 177.261 176.300 0.085 0.000 1.003 58 D CA 1.901 55.882 54.000 -0.032 0.000 0.849 58 D CB 0.157 40.975 40.800 0.030 0.000 0.942 58 D HN 0.291 nan 8.370 nan 0.000 0.446 59 R N -0.479 120.093 120.500 0.121 0.000 2.600 59 R HA 0.281 4.621 4.340 -0.000 0.000 0.392 59 R C -0.558 175.838 176.300 0.161 0.000 1.032 59 R CA -0.153 55.992 56.100 0.075 0.000 1.139 59 R CB 0.907 31.131 30.300 -0.126 0.000 1.400 59 R HN 0.003 nan 8.270 nan 0.000 0.566 60 V N 0.244 120.298 119.914 0.233 0.000 2.448 60 V HA 0.723 4.843 4.120 -0.000 0.000 0.295 60 V C 0.463 176.744 176.094 0.312 0.000 1.025 60 V CA -0.962 61.502 62.300 0.273 0.000 0.859 60 V CB 1.915 33.900 31.823 0.270 0.000 0.988 60 V HN 0.288 nan 8.190 nan 0.000 0.431 61 G N 2.600 111.636 108.800 0.394 0.000 2.489 61 G HA2 0.753 4.713 3.960 -0.000 0.000 0.327 61 G HA3 0.753 4.713 3.960 -0.000 0.000 0.327 61 G C -1.695 173.399 174.900 0.325 0.000 1.189 61 G CA -0.549 44.799 45.100 0.413 0.000 0.962 61 G HN 0.562 nan 8.290 nan 0.000 0.486 62 F N 0.585 120.460 119.950 -0.126 0.000 2.565 62 F HA 0.744 5.271 4.527 -0.000 0.000 0.313 62 F C -0.339 175.213 175.800 -0.413 0.000 1.091 62 F CA -0.726 57.173 58.000 -0.169 0.000 0.915 62 F CB 2.193 41.144 39.000 -0.082 0.000 1.208 62 F HN 0.774 nan 8.300 nan 0.000 0.453 63 A N 3.899 126.188 122.820 -0.885 0.000 2.520 63 A HA 0.967 5.287 4.320 -0.000 0.000 0.298 63 A C -1.784 175.224 177.584 -0.960 0.000 1.051 63 A CA -0.099 51.511 52.037 -0.711 0.000 0.690 63 A CB 1.351 20.170 19.000 -0.302 0.000 1.281 63 A HN 1.649 nan 8.150 nan 0.000 0.402 64 A N 0.243 122.566 122.820 -0.828 0.000 2.594 64 A HA 1.028 5.348 4.320 -0.000 0.000 0.291 64 A C -0.528 176.616 177.584 -0.733 0.000 1.105 64 A CA -0.061 51.462 52.037 -0.857 0.000 0.694 64 A CB 1.356 19.706 19.000 -1.083 0.000 1.291 64 A HN 2.618 nan 8.150 nan 0.000 0.410 65 A N -0.456 122.092 122.820 -0.454 0.000 2.475 65 A HA 1.018 5.338 4.320 -0.000 0.000 0.301 65 A C 0.261 177.868 177.584 0.038 0.000 1.059 65 A CA 0.295 52.224 52.037 -0.180 0.000 0.710 65 A CB 1.201 20.154 19.000 -0.078 0.000 1.288 65 A HN 2.883 nan 8.150 nan 0.000 0.408 66 G N 0.569 109.498 108.800 0.215 0.000 2.255 66 G HA2 0.117 4.077 3.960 -0.000 0.000 0.216 66 G HA3 0.117 4.077 3.960 -0.000 0.000 0.216 66 G C -0.584 174.518 174.900 0.338 0.000 1.307 66 G CA -0.328 44.923 45.100 0.253 0.000 1.162 66 G HN 0.841 nan 8.290 nan 0.000 0.494 67 K N 0.597 121.114 120.400 0.195 0.000 2.349 67 K HA 0.395 4.715 4.320 -0.000 0.000 0.289 67 K C 1.279 177.761 176.600 -0.196 0.000 1.064 67 K CA -0.252 56.058 56.287 0.038 0.000 0.947 67 K CB 0.211 32.676 32.500 -0.058 0.000 1.007 67 K HN 0.435 nan 8.250 nan 0.000 0.478 68 F N 5.339 125.014 119.950 -0.459 0.000 2.043 68 F HA -0.362 4.164 4.527 -0.000 0.000 0.297 68 F C 1.713 176.982 175.800 -0.885 0.000 1.118 68 F CA 2.693 60.048 58.000 -1.074 0.000 1.202 68 F CB -0.399 38.312 39.000 -0.482 0.000 0.965 68 F HN 0.825 nan 8.300 nan 0.000 0.482 69 N N -0.564 117.909 118.700 -0.379 0.000 2.258 69 N HA -0.226 4.514 4.740 -0.000 0.000 0.187 69 N C 1.421 176.663 175.510 -0.446 0.000 1.012 69 N CA 1.809 54.636 53.050 -0.373 0.000 0.870 69 N CB -0.630 37.782 38.487 -0.124 0.000 0.977 69 N HN 0.569 nan 8.380 nan 0.000 0.434 70 E N -0.266 119.644 120.200 -0.483 0.000 2.086 70 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 70 E C 1.401 177.909 176.600 -0.152 0.000 0.975 70 E CA 1.038 57.129 56.400 -0.515 0.000 0.813 70 E CB -0.190 29.012 29.700 -0.829 0.000 0.768 70 E HN 0.695 nan 8.360 nan 0.000 0.457 71 F N 0.757 120.644 119.950 -0.106 0.000 2.615 71 F HA 0.160 4.686 4.527 -0.000 0.000 0.297 71 F C 1.543 177.319 175.800 -0.040 0.000 1.124 71 F CA 0.611 58.631 58.000 0.034 0.000 1.451 71 F CB -0.429 38.618 39.000 0.078 0.000 1.103 71 F HN -0.153 nan 8.300 nan 0.000 0.569 72 D N 0.484 120.644 120.400 -0.401 0.000 2.183 72 D HA -0.184 4.456 4.640 -0.000 0.000 0.203 72 D C 2.012 178.205 176.300 -0.178 0.000 0.969 72 D CA 1.156 54.920 54.000 -0.393 0.000 0.842 72 D CB -0.306 39.916 40.800 -0.963 0.000 0.957 72 D HN 0.178 nan 8.370 nan 0.000 0.484 73 N N -0.078 118.547 118.700 -0.125 0.000 2.069 73 N HA -0.118 4.622 4.740 -0.000 0.000 0.191 73 N C 1.978 177.548 175.510 0.101 0.000 1.031 73 N CA 0.833 53.891 53.050 0.013 0.000 0.852 73 N CB -0.155 38.396 38.487 0.107 0.000 1.018 73 N HN 0.304 nan 8.380 nan 0.000 0.423 74 L N 0.763 122.109 121.223 0.206 0.000 2.141 74 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 74 L C 2.685 179.678 176.870 0.205 0.000 1.094 74 L CA 0.716 55.739 54.840 0.305 0.000 0.763 74 L CB -0.329 41.959 42.059 0.381 0.000 0.908 74 L HN 0.173 nan 8.230 nan 0.000 0.437 75 R N 0.558 120.996 120.500 -0.103 0.000 2.073 75 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 75 R C 2.492 178.653 176.300 -0.231 0.000 1.134 75 R CA 1.438 57.201 56.100 -0.562 0.000 0.952 75 R CB -0.052 29.844 30.300 -0.673 0.000 0.850 75 R HN 0.264 nan 8.270 nan 0.000 0.433 76 R N -0.670 119.760 120.500 -0.118 0.000 2.081 76 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 76 R C 2.398 178.689 176.300 -0.015 0.000 1.131 76 R CA 1.393 57.456 56.100 -0.062 0.000 0.960 76 R CB -0.579 29.695 30.300 -0.043 0.000 0.856 76 R HN 0.398 nan 8.270 nan 0.000 0.436 77 G N 0.155 108.968 108.800 0.022 0.000 2.440 77 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 77 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 77 G C 1.495 176.403 174.900 0.013 0.000 1.154 77 G CA 0.906 46.026 45.100 0.033 0.000 0.767 77 G HN 0.468 nan 8.290 nan 0.000 0.552 78 G N 1.018 109.821 108.800 0.006 0.000 2.421 78 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 78 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 78 G C 1.775 176.702 174.900 0.046 0.000 1.171 78 G CA 0.796 45.865 45.100 -0.053 0.000 0.775 78 G HN 0.442 nan 8.290 nan 0.000 0.543 79 I N 0.280 120.862 120.570 0.020 0.000 2.286 79 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 79 I C 2.824 178.975 176.117 0.057 0.000 1.115 79 I CA 1.353 62.678 61.300 0.043 0.000 1.392 79 I CB -0.146 37.849 38.000 -0.010 0.000 1.065 79 I HN 0.198 nan 8.210 nan 0.000 0.418 80 Q N 1.096 120.921 119.800 0.042 0.000 2.020 80 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 80 Q C 2.093 178.114 176.000 0.035 0.000 0.982 80 Q CA 2.041 57.864 55.803 0.033 0.000 0.838 80 Q CB -0.614 28.142 28.738 0.031 0.000 0.899 80 Q HN 0.481 nan 8.270 nan 0.000 0.423 81 F N 0.261 120.165 119.950 -0.076 0.000 2.095 81 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 81 F C 1.941 177.680 175.800 -0.103 0.000 1.104 81 F CA 1.853 59.795 58.000 -0.096 0.000 1.232 81 F CB -0.705 38.200 39.000 -0.159 0.000 0.987 81 F HN 0.162 nan 8.300 nan 0.000 0.475 82 A N 0.086 122.918 122.820 0.020 0.000 1.858 82 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 82 A C 2.021 179.449 177.584 -0.261 0.000 1.190 82 A CA 2.027 53.947 52.037 -0.195 0.000 0.617 82 A CB -1.132 17.835 19.000 -0.055 0.000 0.827 82 A HN 0.466 nan 8.150 nan 0.000 0.443 83 D N -0.660 119.747 120.400 0.012 0.000 2.117 83 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 83 D C 2.030 178.343 176.300 0.022 0.000 0.987 83 D CA 1.824 55.899 54.000 0.125 0.000 0.829 83 D CB -0.627 40.238 40.800 0.109 0.000 0.961 83 D HN 0.404 nan 8.370 nan 0.000 0.460 84 T N 1.041 115.546 114.554 -0.081 0.000 2.708 84 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 84 T C 1.966 176.596 174.700 -0.116 0.000 1.037 84 T CA 0.761 62.809 62.100 -0.086 0.000 1.146 84 T CB 0.138 68.919 68.868 -0.145 0.000 0.865 84 T HN 0.045 nan 8.240 nan 0.000 0.435 85 R N 0.649 120.976 120.500 -0.288 0.000 2.073 85 R HA 0.003 4.343 4.340 -0.000 0.000 0.234 85 R C 2.838 179.114 176.300 -0.040 0.000 1.134 85 R CA 1.507 57.485 56.100 -0.204 0.000 0.952 85 R CB -1.255 28.794 30.300 -0.418 0.000 0.850 85 R HN 0.494 nan 8.270 nan 0.000 0.433 86 G N -0.369 108.376 108.800 -0.092 0.000 2.422 86 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 86 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 86 G C 1.401 176.374 174.900 0.122 0.000 1.146 86 G CA 0.611 45.745 45.100 0.057 0.000 0.769 86 G HN 0.358 nan 8.290 nan 0.000 0.547 87 Y N 1.771 122.064 120.300 -0.011 0.000 2.220 87 Y HA 0.207 4.757 4.550 -0.000 0.000 0.291 87 Y C 2.832 178.661 175.900 -0.118 0.000 1.129 87 Y CA 0.975 59.052 58.100 -0.038 0.000 1.161 87 Y CB -0.284 38.151 38.460 -0.042 0.000 0.997 87 Y HN 0.223 nan 8.280 nan 0.000 0.522 88 A N -1.259 121.406 122.820 -0.258 0.000 2.015 88 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 88 A C 0.968 178.047 177.584 -0.841 0.000 1.163 88 A CA 1.480 53.177 52.037 -0.567 0.000 0.646 88 A CB -0.613 18.048 19.000 -0.564 0.000 0.806 88 A HN 0.557 nan 8.150 nan 0.000 0.448 89 Y N -1.717 118.498 120.300 -0.141 0.000 2.641 89 Y HA 0.506 5.056 4.550 -0.000 0.000 0.108 89 Y C 0.258 176.107 175.900 -0.086 0.000 0.887 89 Y CA -0.224 57.812 58.100 -0.106 0.000 1.812 89 Y CB 0.055 38.463 38.460 -0.087 0.000 1.148 89 Y HN 0.232 nan 8.280 nan 0.000 0.271 90 D N -1.720 118.768 120.400 0.147 0.000 2.602 90 D HA 0.338 4.978 4.640 -0.000 0.000 0.236 90 D C 0.320 176.697 176.300 0.127 0.000 1.209 90 D CA -0.522 53.532 54.000 0.090 0.000 0.831 90 D CB 1.430 42.268 40.800 0.063 0.000 1.478 90 D HN 0.142 nan 8.370 nan 0.000 0.438 91 R N 0.639 121.243 120.500 0.174 0.000 2.094 91 R HA -0.097 4.243 4.340 -0.000 0.000 0.239 91 R C 1.613 178.087 176.300 0.291 0.000 1.137 91 R CA 1.141 57.432 56.100 0.319 0.000 0.943 91 R CB -0.198 30.275 30.300 0.289 0.000 0.850 91 R HN 0.367 nan 8.270 nan 0.000 0.433 92 R N 0.620 121.220 120.500 0.167 0.000 2.377 92 R HA -0.067 4.273 4.340 -0.000 0.000 0.207 92 R C 0.840 177.197 176.300 0.095 0.000 1.075 92 R CA 0.637 56.803 56.100 0.109 0.000 1.035 92 R CB 0.027 30.300 30.300 -0.045 0.000 0.857 92 R HN 0.322 nan 8.270 nan 0.000 0.475 93 D N -0.199 120.245 120.400 0.073 0.000 2.350 93 D HA 0.009 4.649 4.640 -0.000 0.000 0.213 93 D C 0.013 176.311 176.300 -0.003 0.000 1.031 93 D CA 0.407 54.417 54.000 0.016 0.000 0.861 93 D CB 0.599 41.388 40.800 -0.018 0.000 0.926 93 D HN -0.059 nan 8.370 nan 0.000 0.520 94 V N 1.759 121.673 119.914 0.000 0.000 2.498 94 V HA 0.258 4.378 4.120 -0.000 0.000 0.279 94 V C 0.696 176.821 176.094 0.050 0.000 1.048 94 V CA -0.031 62.219 62.300 -0.084 0.000 0.967 94 V CB 1.367 32.911 31.823 -0.465 0.000 0.988 94 V HN 0.143 nan 8.190 nan 0.000 0.473 95 T N 0.979 115.563 114.554 0.049 0.000 2.896 95 T HA 0.544 4.894 4.350 -0.000 0.000 0.297 95 T C 1.106 175.846 174.700 0.067 0.000 1.108 95 T CA 0.005 62.155 62.100 0.084 0.000 1.004 95 T CB 1.804 70.713 68.868 0.069 0.000 1.159 95 T HN 0.666 nan 8.240 nan 0.000 0.499 96 G N 0.557 109.415 108.800 0.097 0.000 2.442 96 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.219 96 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.219 96 G C 1.402 176.231 174.900 -0.118 0.000 1.141 96 G CA 0.851 46.004 45.100 0.088 0.000 0.763 96 G HN 0.878 nan 8.290 nan 0.000 0.554 97 R N 0.159 120.569 120.500 -0.150 0.000 2.091 97 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 97 R C 2.694 178.838 176.300 -0.261 0.000 1.136 97 R CA 1.816 57.704 56.100 -0.353 0.000 0.959 97 R CB -0.312 29.916 30.300 -0.120 0.000 0.856 97 R HN 0.474 nan 8.270 nan 0.000 0.437 98 Q N 0.181 119.907 119.800 -0.123 0.000 2.050 98 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 98 Q C 2.323 178.187 176.000 -0.227 0.000 0.980 98 Q CA 1.635 57.379 55.803 -0.099 0.000 0.840 98 Q CB -0.122 28.652 28.738 0.061 0.000 0.898 98 Q HN 0.364 nan 8.270 nan 0.000 0.424 99 L N 0.215 121.337 121.223 -0.169 0.000 2.046 99 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 99 L C 2.526 179.269 176.870 -0.212 0.000 1.077 99 L CA 1.087 55.774 54.840 -0.255 0.000 0.747 99 L CB -0.572 41.477 42.059 -0.018 0.000 0.896 99 L HN 0.217 nan 8.230 nan 0.000 0.432 100 A N -0.084 122.646 122.820 -0.150 0.000 1.877 100 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 100 A C 2.172 179.677 177.584 -0.131 0.000 1.186 100 A CA 2.051 54.026 52.037 -0.103 0.000 0.620 100 A CB -0.745 17.992 19.000 -0.438 0.000 0.822 100 A HN 0.468 nan 8.150 nan 0.000 0.443 101 N N 0.341 118.906 118.700 -0.226 0.000 2.104 101 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 101 N C 1.706 177.083 175.510 -0.222 0.000 1.024 101 N CA 1.866 54.801 53.050 -0.192 0.000 0.853 101 N CB -0.370 38.006 38.487 -0.185 0.000 1.008 101 N HN 0.222 nan 8.380 nan 0.000 0.424 102 V N 0.464 120.146 119.914 -0.387 0.000 2.343 102 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 102 V C 1.908 177.798 176.094 -0.341 0.000 1.051 102 V CA 1.397 63.382 62.300 -0.526 0.000 1.036 102 V CB -0.823 30.345 31.823 -1.090 0.000 0.654 102 V HN 0.242 nan 8.190 nan 0.000 0.451 103 Y N 0.739 120.922 120.300 -0.194 0.000 2.181 103 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 103 Y C 2.534 178.381 175.900 -0.089 0.000 1.146 103 Y CA 0.976 59.019 58.100 -0.096 0.000 1.164 103 Y CB -1.177 37.266 38.460 -0.029 0.000 0.982 103 Y HN 0.180 nan 8.280 nan 0.000 0.515 104 A N -0.161 122.691 122.820 0.054 0.000 1.873 104 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 104 A C 2.252 179.813 177.584 -0.038 0.000 1.193 104 A CA 2.143 54.171 52.037 -0.014 0.000 0.629 104 A CB -0.973 17.998 19.000 -0.047 0.000 0.826 104 A HN 0.533 nan 8.150 nan 0.000 0.447 105 Q N -1.055 118.707 119.800 -0.064 0.000 2.124 105 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 105 Q C 2.057 178.028 176.000 -0.048 0.000 0.977 105 Q CA 2.002 57.767 55.803 -0.064 0.000 0.850 105 Q CB -0.235 28.451 28.738 -0.086 0.000 0.901 105 Q HN 0.674 nan 8.270 nan 0.000 0.429 106 T N 1.291 115.817 114.554 -0.046 0.000 2.701 106 T HA -0.118 4.232 4.350 -0.000 0.000 0.263 106 T C 1.852 176.535 174.700 -0.027 0.000 1.040 106 T CA 1.086 63.166 62.100 -0.034 0.000 1.147 106 T CB -0.254 68.608 68.868 -0.009 0.000 0.865 106 T HN 0.223 nan 8.240 nan 0.000 0.426 107 L N 0.746 121.973 121.223 0.008 0.000 2.083 107 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 107 L C 2.946 179.832 176.870 0.028 0.000 1.083 107 L CA 1.274 56.121 54.840 0.013 0.000 0.752 107 L CB -0.855 41.229 42.059 0.040 0.000 0.899 107 L HN 0.391 nan 8.230 nan 0.000 0.433 108 G N -1.154 107.642 108.800 -0.007 0.000 2.440 108 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.218 108 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.218 108 G C 1.555 176.494 174.900 0.065 0.000 1.154 108 G CA 1.364 46.465 45.100 0.002 0.000 0.767 108 G HN 0.299 nan 8.290 nan 0.000 0.552 109 T N 1.230 115.799 114.554 0.025 0.000 2.777 109 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 109 T C 2.405 177.121 174.700 0.027 0.000 1.040 109 T CA 0.885 62.998 62.100 0.021 0.000 1.141 109 T CB -0.133 68.728 68.868 -0.010 0.000 0.868 109 T HN 0.249 nan 8.240 nan 0.000 0.444 110 I N 0.438 121.004 120.570 -0.006 0.000 2.127 110 I HA -0.170 4.000 4.170 -0.000 0.000 0.241 110 I C 2.140 178.300 176.117 0.072 0.000 1.075 110 I CA 1.531 62.806 61.300 -0.041 0.000 1.334 110 I CB -0.462 37.402 38.000 -0.227 0.000 1.040 110 I HN 0.147 nan 8.210 nan 0.000 0.405 111 F N 1.379 121.330 119.950 0.002 0.000 2.236 111 F HA -0.275 4.252 4.527 -0.000 0.000 0.302 111 F C 2.351 178.177 175.800 0.043 0.000 1.073 111 F CA 1.937 59.973 58.000 0.059 0.000 1.336 111 F CB -0.198 38.844 39.000 0.071 0.000 1.040 111 F HN -0.014 nan 8.300 nan 0.000 0.507 112 T N -0.737 113.910 114.554 0.154 0.000 2.925 112 T HA -0.033 4.317 4.350 -0.000 0.000 0.245 112 T C 1.439 176.142 174.700 0.004 0.000 1.025 112 T CA 1.271 63.414 62.100 0.072 0.000 1.149 112 T CB -0.052 68.877 68.868 0.101 0.000 0.866 112 T HN 0.271 nan 8.240 nan 0.000 0.437 113 E N 0.502 120.708 120.200 0.011 0.000 2.481 113 E HA 0.174 4.524 4.350 -0.000 0.000 0.198 113 E C 0.493 177.090 176.600 -0.006 0.000 1.027 113 E CA -0.041 56.359 56.400 -0.001 0.000 0.900 113 E CB 0.500 30.202 29.700 0.004 0.000 0.993 113 E HN 0.455 nan 8.360 nan 0.000 0.482 114 Q N 0.077 119.873 119.800 -0.007 0.000 2.221 114 Q HA 0.363 4.703 4.340 -0.000 0.000 0.242 114 Q C 0.951 176.953 176.000 0.002 0.000 0.940 114 Q CA -0.135 55.673 55.803 0.007 0.000 0.896 114 Q CB 1.565 30.319 28.738 0.027 0.000 1.226 114 Q HN 0.092 nan 8.270 nan 0.000 0.463 115 A N 2.677 125.507 122.820 0.016 0.000 1.869 115 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 115 A C 0.837 178.422 177.584 0.001 0.000 1.203 115 A CA 1.725 53.766 52.037 0.008 0.000 0.638 115 A CB -0.019 18.992 19.000 0.018 0.000 0.831 115 A HN 0.593 nan 8.150 nan 0.000 0.450 116 K N -0.372 120.049 120.400 0.034 0.000 2.316 116 K HA 0.506 4.826 4.320 -0.000 0.000 0.251 116 K C -3.122 173.534 176.600 0.093 0.000 0.934 116 K CA -2.418 53.890 56.287 0.035 0.000 0.802 116 K CB 1.715 34.240 32.500 0.042 0.000 1.171 116 K HN -0.013 nan 8.250 nan 0.000 0.426 117 P HA 0.041 nan 4.420 nan 0.000 0.272 117 P C -1.248 176.247 177.300 0.324 0.000 1.240 117 P CA -0.202 63.002 63.100 0.173 0.000 0.791 117 P CB 0.245 32.018 31.700 0.121 0.000 0.978 118 Y N 0.725 121.128 120.300 0.171 0.000 2.336 118 Y HA 0.116 4.665 4.550 -0.000 0.000 0.335 118 Y C 0.974 176.964 175.900 0.150 0.000 1.046 118 Y CA -0.281 57.904 58.100 0.143 0.000 1.198 118 Y CB 0.161 38.715 38.460 0.157 0.000 1.182 118 Y HN 0.368 nan 8.280 nan 0.000 0.502 119 E N 3.753 124.036 120.200 0.139 0.000 2.148 119 E HA 0.302 4.652 4.350 -0.000 0.000 0.308 119 E C -0.615 176.066 176.600 0.134 0.000 1.278 119 E CA -0.269 56.185 56.400 0.090 0.000 1.368 119 E CB -0.052 29.665 29.700 0.029 0.000 1.229 119 E HN 0.396 nan 8.360 nan 0.000 0.494 120 V N -1.698 118.339 119.914 0.205 0.000 3.206 120 V HA 0.600 4.720 4.120 -0.000 0.000 0.305 120 V C -1.054 175.141 176.094 0.168 0.000 1.257 120 V CA -1.052 61.370 62.300 0.204 0.000 1.057 120 V CB 2.513 34.501 31.823 0.276 0.000 1.075 120 V HN 0.266 nan 8.190 nan 0.000 0.443 121 E N 1.004 121.244 120.200 0.067 0.000 2.291 121 E HA 0.683 5.033 4.350 -0.000 0.000 0.276 121 E C -1.853 174.669 176.600 -0.130 0.000 0.896 121 E CA -0.672 55.737 56.400 0.014 0.000 0.774 121 E CB 2.065 31.782 29.700 0.028 0.000 1.227 121 E HN 0.835 nan 8.360 nan 0.000 0.413 122 L N 2.436 123.556 121.223 -0.172 0.000 2.319 122 L HA 0.721 5.060 4.340 -0.000 0.000 0.267 122 L C -0.636 176.078 176.870 -0.260 0.000 1.011 122 L CA -1.236 53.387 54.840 -0.361 0.000 0.818 122 L CB 1.986 43.764 42.059 -0.469 0.000 1.316 122 L HN 0.581 nan 8.230 nan 0.000 0.432 123 C N 2.187 121.286 119.300 -0.335 0.000 2.397 123 C HA 0.753 5.213 4.460 -0.000 0.000 0.325 123 C C -0.569 174.413 174.990 -0.013 0.000 1.201 123 C CA -0.350 58.613 59.018 -0.092 0.000 1.377 123 C CB 0.977 28.728 27.740 0.018 0.000 2.038 123 C HN 0.552 nan 8.230 nan 0.000 0.457 124 V N 5.825 125.835 119.914 0.160 0.000 2.417 124 V HA 0.831 4.951 4.120 -0.000 0.000 0.291 124 V C 0.541 176.856 176.094 0.369 0.000 1.024 124 V CA 0.033 62.504 62.300 0.283 0.000 0.861 124 V CB 1.346 33.343 31.823 0.291 0.000 0.985 124 V HN 1.166 nan 8.190 nan 0.000 0.436 125 A N 4.200 127.265 122.820 0.410 0.000 2.380 125 A HA 0.916 5.236 4.320 -0.000 0.000 0.315 125 A C -0.685 177.080 177.584 0.301 0.000 1.101 125 A CA -0.626 51.615 52.037 0.340 0.000 0.771 125 A CB 1.764 20.960 19.000 0.326 0.000 1.287 125 A HN 0.837 nan 8.150 nan 0.000 0.436 126 E N 0.652 120.978 120.200 0.209 0.000 2.308 126 E HA 0.576 4.925 4.350 -0.000 0.000 0.275 126 E C -1.190 175.459 176.600 0.083 0.000 0.890 126 E CA -0.711 55.786 56.400 0.162 0.000 0.754 126 E CB 2.086 31.887 29.700 0.169 0.000 1.207 126 E HN 0.881 nan 8.360 nan 0.000 0.426 127 V N 0.551 120.495 119.914 0.049 0.000 3.103 127 V HA 0.937 5.057 4.120 -0.000 0.000 0.318 127 V C 0.278 176.348 176.094 -0.040 0.000 1.114 127 V CA -0.495 61.806 62.300 0.002 0.000 1.020 127 V CB 1.182 33.006 31.823 0.002 0.000 1.085 127 V HN 0.845 nan 8.190 nan 0.000 0.446 128 A N 0.701 123.504 122.820 -0.030 0.000 2.386 128 A HA 0.393 4.713 4.320 -0.000 0.000 0.246 128 A C 0.370 177.932 177.584 -0.035 0.000 1.089 128 A CA -0.232 51.795 52.037 -0.016 0.000 0.790 128 A CB -0.388 18.620 19.000 0.015 0.000 1.042 128 A HN 1.005 nan 8.150 nan 0.000 0.497 129 H N -0.841 118.273 119.070 0.075 0.000 2.607 129 H HA 0.099 4.655 4.556 -0.000 0.000 0.367 129 H C -0.441 174.955 175.328 0.113 0.000 1.181 129 H CA 0.412 56.524 56.048 0.107 0.000 1.402 129 H CB 0.389 30.210 29.762 0.098 0.000 1.474 129 H HN 0.658 nan 8.280 nan 0.000 0.596 130 Y N 0.484 120.879 120.300 0.157 0.000 2.811 130 Y HA -0.019 4.531 4.550 -0.000 0.000 0.334 130 Y C 1.495 177.442 175.900 0.078 0.000 1.247 130 Y CA 1.386 59.540 58.100 0.091 0.000 1.526 130 Y CB -0.068 38.439 38.460 0.078 0.000 1.284 130 Y HN 0.960 nan 8.280 nan 0.000 0.586 131 G N 3.593 111.967 108.800 -0.709 0.000 2.228 131 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.270 131 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.270 131 G C 0.377 175.162 174.900 -0.191 0.000 0.976 131 G CA 0.537 45.324 45.100 -0.521 0.000 0.636 131 G HN 0.763 nan 8.290 nan 0.000 0.542 132 E N 0.141 120.294 120.200 -0.079 0.000 2.345 132 E HA 0.565 4.915 4.350 -0.000 0.000 0.259 132 E C -0.194 176.392 176.600 -0.022 0.000 1.117 132 E CA 0.170 56.565 56.400 -0.008 0.000 0.913 132 E CB 0.811 30.562 29.700 0.086 0.000 1.057 132 E HN 0.111 nan 8.360 nan 0.000 0.432 133 T N 2.543 117.092 114.554 -0.008 0.000 2.892 133 T HA 0.388 4.738 4.350 -0.000 0.000 0.311 133 T C -1.314 173.385 174.700 -0.002 0.000 1.033 133 T CA -0.605 61.485 62.100 -0.016 0.000 0.991 133 T CB 0.219 69.073 68.868 -0.023 0.000 0.981 133 T HN 0.436 nan 8.240 nan 0.000 0.457 134 K N 3.393 123.791 120.400 -0.003 0.000 2.546 134 K HA 0.454 4.774 4.320 -0.000 0.000 0.264 134 K C -0.860 175.731 176.600 -0.015 0.000 0.937 134 K CA -0.992 55.296 56.287 0.001 0.000 0.833 134 K CB 1.881 34.396 32.500 0.025 0.000 1.378 134 K HN 0.535 nan 8.250 nan 0.000 0.432 135 R N 3.525 124.012 120.500 -0.021 0.000 2.442 135 R HA 0.225 4.565 4.340 -0.000 0.000 0.291 135 R C -2.194 174.079 176.300 -0.045 0.000 1.069 135 R CA -1.220 54.857 56.100 -0.039 0.000 1.022 135 R CB 0.458 30.728 30.300 -0.050 0.000 0.976 135 R HN 0.385 nan 8.270 nan 0.000 0.443 136 P HA -0.051 nan 4.420 nan 0.000 0.267 136 P C -1.187 176.065 177.300 -0.080 0.000 1.201 136 P CA 0.426 63.494 63.100 -0.053 0.000 0.775 136 P CB 0.546 32.209 31.700 -0.061 0.000 0.854 137 E N 1.030 121.196 120.200 -0.057 0.000 2.248 137 E HA 0.551 4.901 4.350 -0.000 0.000 0.267 137 E C -0.933 175.581 176.600 -0.143 0.000 0.877 137 E CA -0.624 55.696 56.400 -0.134 0.000 0.759 137 E CB 1.452 31.138 29.700 -0.022 0.000 1.182 137 E HN 0.272 nan 8.360 nan 0.000 0.418 138 L N 2.970 123.987 121.223 -0.343 0.000 2.408 138 L HA 0.562 4.902 4.340 -0.000 0.000 0.268 138 L C -1.295 175.334 176.870 -0.401 0.000 0.986 138 L CA -0.866 53.843 54.840 -0.218 0.000 0.820 138 L CB 1.061 43.019 42.059 -0.168 0.000 1.303 138 L HN 0.549 nan 8.230 nan 0.000 0.411 139 Y N 1.178 121.481 120.300 0.005 0.000 2.545 139 Y HA 0.660 5.210 4.550 -0.000 0.000 0.348 139 Y C -0.315 175.575 175.900 -0.016 0.000 1.002 139 Y CA -0.816 57.279 58.100 -0.008 0.000 1.039 139 Y CB 2.451 40.921 38.460 0.016 0.000 1.271 139 Y HN 0.446 nan 8.280 nan 0.000 0.467 140 R N 2.066 122.639 120.500 0.122 0.000 2.561 140 R HA 0.775 5.115 4.340 -0.000 0.000 0.297 140 R C -2.223 174.095 176.300 0.030 0.000 0.969 140 R CA -0.641 55.483 56.100 0.040 0.000 0.879 140 R CB 1.010 31.310 30.300 -0.000 0.000 1.178 140 R HN 0.681 nan 8.270 nan 0.000 0.445 141 I N 3.164 123.729 120.570 -0.008 0.000 2.466 141 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 141 I C 0.368 176.461 176.117 -0.041 0.000 1.026 141 I CA -0.399 60.888 61.300 -0.023 0.000 1.078 141 I CB 2.134 40.134 38.000 0.001 0.000 1.249 141 I HN 0.713 nan 8.210 nan 0.000 0.429 142 T N 1.168 115.676 114.554 -0.077 0.000 2.884 142 T HA 0.291 4.641 4.350 -0.000 0.000 0.277 142 T C 1.128 175.768 174.700 -0.101 0.000 0.976 142 T CA -0.296 61.763 62.100 -0.069 0.000 0.956 142 T CB 0.434 69.189 68.868 -0.189 0.000 1.113 142 T HN 0.601 nan 8.240 nan 0.000 0.554 143 Y N 0.100 120.392 120.300 -0.014 0.000 2.569 143 Y HA 0.029 4.579 4.550 -0.000 0.000 0.293 143 Y C 1.560 177.403 175.900 -0.095 0.000 1.144 143 Y CA 1.007 59.131 58.100 0.040 0.000 1.321 143 Y CB -0.711 37.829 38.460 0.133 0.000 0.982 143 Y HN 0.655 nan 8.280 nan 0.000 0.558 144 D N -0.503 119.279 120.400 -1.029 0.000 2.398 144 D HA 0.172 4.812 4.640 -0.000 0.000 0.210 144 D C 1.644 177.609 176.300 -0.557 0.000 1.094 144 D CA 0.478 53.789 54.000 -1.147 0.000 0.839 144 D CB 0.190 39.966 40.800 -1.707 0.000 0.963 144 D HN 0.454 nan 8.370 nan 0.000 0.506 145 G N -0.044 108.544 108.800 -0.354 0.000 2.148 145 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.203 145 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.203 145 G C -0.012 174.779 174.900 -0.182 0.000 0.993 145 G CA 0.063 45.048 45.100 -0.193 0.000 0.661 145 G HN 0.346 nan 8.290 nan 0.000 0.518 146 S N 0.102 115.659 115.700 -0.238 0.000 2.545 146 S HA 0.687 5.157 4.470 -0.000 0.000 0.275 146 S C 0.164 174.701 174.600 -0.105 0.000 1.299 146 S CA -0.175 57.922 58.200 -0.171 0.000 1.048 146 S CB 2.116 65.191 63.200 -0.207 0.000 0.938 146 S HN 0.754 nan 8.310 nan 0.000 0.496 147 I N 1.817 122.352 120.570 -0.060 0.000 2.608 147 I HA 0.786 4.956 4.170 -0.000 0.000 0.295 147 I C -1.013 175.113 176.117 0.015 0.000 1.049 147 I CA -0.759 60.536 61.300 -0.008 0.000 1.063 147 I CB 1.555 39.560 38.000 0.008 0.000 1.248 147 I HN 0.719 nan 8.210 nan 0.000 0.424 148 A N 5.074 127.920 122.820 0.044 0.000 2.517 148 A HA 0.572 4.891 4.320 -0.000 0.000 0.297 148 A C -1.938 175.647 177.584 0.002 0.000 1.050 148 A CA -0.692 51.355 52.037 0.017 0.000 0.694 148 A CB 1.327 20.309 19.000 -0.030 0.000 1.277 148 A HN 0.695 nan 8.150 nan 0.000 0.400 149 D N 2.069 122.423 120.400 -0.077 0.000 2.329 149 D HA 0.458 5.098 4.640 -0.000 0.000 0.232 149 D C -0.536 175.592 176.300 -0.286 0.000 1.088 149 D CA -0.368 53.450 54.000 -0.304 0.000 0.835 149 D CB 1.118 41.605 40.800 -0.521 0.000 1.078 149 D HN 0.264 nan 8.370 nan 0.000 0.495 150 E N 2.765 122.783 120.200 -0.304 0.000 2.301 150 E HA 0.233 4.583 4.350 -0.000 0.000 0.275 150 E C -1.635 174.734 176.600 -0.385 0.000 1.030 150 E CA -2.138 54.068 56.400 -0.323 0.000 0.852 150 E CB 1.210 30.711 29.700 -0.331 0.000 1.060 150 E HN 0.280 nan 8.360 nan 0.000 0.401 151 P HA 0.054 nan 4.420 nan 0.000 0.226 151 P C 0.317 177.117 177.300 -0.834 0.000 1.161 151 P CA 1.078 63.815 63.100 -0.605 0.000 0.804 151 P CB 0.369 31.691 31.700 -0.630 0.000 0.829 152 H N -2.822 115.987 119.070 -0.435 0.000 2.573 152 H HA 0.329 4.885 4.556 -0.000 0.000 0.236 152 H C 0.260 175.392 175.328 -0.326 0.000 0.907 152 H CA -0.008 55.758 56.048 -0.470 0.000 1.058 152 H CB 0.387 29.639 29.762 -0.849 0.000 1.417 152 H HN 0.060 nan 8.280 nan 0.000 0.425 153 F N -1.415 118.421 119.950 -0.190 0.000 2.713 153 F HA 0.682 5.209 4.527 -0.000 0.000 0.311 153 F C -1.886 173.856 175.800 -0.096 0.000 1.141 153 F CA -1.578 56.343 58.000 -0.130 0.000 0.939 153 F CB 1.088 40.016 39.000 -0.121 0.000 1.325 153 F HN -0.268 nan 8.300 nan 0.000 0.453 154 V N 1.733 121.771 119.914 0.207 0.000 2.841 154 V HA 0.796 4.916 4.120 -0.000 0.000 0.310 154 V C -1.112 175.084 176.094 0.170 0.000 1.090 154 V CA -0.859 61.516 62.300 0.125 0.000 0.930 154 V CB 1.966 33.811 31.823 0.036 0.000 1.014 154 V HN 0.836 nan 8.190 nan 0.000 0.425 155 V N 4.976 124.973 119.914 0.139 0.000 2.709 155 V HA 0.681 4.801 4.120 -0.000 0.000 0.308 155 V C -0.435 175.690 176.094 0.053 0.000 1.062 155 V CA -0.389 61.967 62.300 0.094 0.000 0.901 155 V CB 1.893 33.774 31.823 0.098 0.000 1.003 155 V HN 0.909 nan 8.190 nan 0.000 0.425 156 M N 2.490 122.108 119.600 0.029 0.000 2.531 156 M HA 0.812 5.292 4.480 -0.000 0.000 0.286 156 M C 0.045 176.349 176.300 0.007 0.000 1.232 156 M CA -0.426 54.880 55.300 0.010 0.000 0.877 156 M CB 2.520 35.105 32.600 -0.025 0.000 1.726 156 M HN 0.979 nan 8.290 nan 0.000 0.463 157 G N 0.758 109.567 108.800 0.014 0.000 2.879 157 G HA2 0.364 4.324 3.960 -0.000 0.000 0.686 157 G HA3 0.364 4.324 3.960 -0.000 0.000 0.686 157 G C 0.094 175.008 174.900 0.023 0.000 1.115 157 G CA -0.098 45.014 45.100 0.019 0.000 0.770 157 G HN 1.700 nan 8.290 nan 0.000 0.601 158 G N 0.674 109.489 108.800 0.025 0.000 2.566 158 G HA2 0.233 4.193 3.960 -0.000 0.000 0.280 158 G HA3 0.233 4.193 3.960 -0.000 0.000 0.280 158 G C 0.830 175.741 174.900 0.019 0.000 1.225 158 G CA 1.351 46.463 45.100 0.021 0.000 0.966 158 G HN 2.817 nan 8.290 nan 0.000 0.560 159 T N -1.721 112.843 114.554 0.016 0.000 2.794 159 T HA 0.543 4.893 4.350 -0.000 0.000 0.304 159 T C 1.555 176.265 174.700 0.017 0.000 0.973 159 T CA 0.836 62.946 62.100 0.016 0.000 0.972 159 T CB 0.889 69.765 68.868 0.012 0.000 0.952 159 T HN 1.540 nan 8.240 nan 0.000 0.509 160 T N 1.027 115.595 114.554 0.023 0.000 2.809 160 T HA -0.045 4.305 4.350 -0.000 0.000 0.260 160 T C 1.533 176.250 174.700 0.027 0.000 1.039 160 T CA 0.517 62.634 62.100 0.028 0.000 1.141 160 T CB -0.421 68.470 68.868 0.039 0.000 0.869 160 T HN 0.628 nan 8.240 nan 0.000 0.437 161 E N 2.236 122.453 120.200 0.028 0.000 2.086 161 E HA -0.165 4.185 4.350 -0.000 0.000 0.205 161 E C -0.341 176.269 176.600 0.016 0.000 1.027 161 E CA 1.959 58.375 56.400 0.027 0.000 0.830 161 E CB -1.462 28.251 29.700 0.023 0.000 0.751 161 E HN 0.462 nan 8.360 nan 0.000 0.456 162 P HA -0.179 nan 4.420 nan 0.000 0.214 162 P C 1.463 178.755 177.300 -0.013 0.000 1.163 162 P CA 1.341 64.440 63.100 -0.001 0.000 0.889 162 P CB -0.080 31.619 31.700 -0.001 0.000 0.790 163 I N -1.178 119.384 120.570 -0.014 0.000 2.315 163 I HA -0.217 3.952 4.170 -0.000 0.000 0.248 163 I C 2.329 178.409 176.117 -0.062 0.000 1.117 163 I CA 1.334 62.612 61.300 -0.036 0.000 1.404 163 I CB -0.943 37.044 38.000 -0.023 0.000 1.071 163 I HN -0.090 nan 8.210 nan 0.000 0.419 164 A N 1.598 124.410 122.820 -0.014 0.000 1.845 164 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 164 A C 2.144 179.721 177.584 -0.011 0.000 1.195 164 A CA 1.936 53.988 52.037 0.025 0.000 0.616 164 A CB -0.762 18.300 19.000 0.103 0.000 0.832 164 A HN 0.413 nan 8.150 nan 0.000 0.443 165 N N 0.517 119.220 118.700 0.005 0.000 2.069 165 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 165 N C 1.958 177.446 175.510 -0.037 0.000 1.031 165 N CA 1.646 54.697 53.050 0.002 0.000 0.852 165 N CB -0.645 37.846 38.487 0.007 0.000 1.018 165 N HN 0.477 nan 8.380 nan 0.000 0.423 166 A N 1.060 123.846 122.820 -0.056 0.000 1.948 166 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 166 A C 2.245 179.759 177.584 -0.117 0.000 1.177 166 A CA 1.142 53.137 52.037 -0.071 0.000 0.636 166 A CB -0.583 18.378 19.000 -0.065 0.000 0.815 166 A HN 0.199 nan 8.150 nan 0.000 0.449 167 L N -0.455 120.639 121.223 -0.215 0.000 2.162 167 L HA 0.036 4.376 4.340 -0.000 0.000 0.205 167 L C 2.242 178.899 176.870 -0.355 0.000 1.086 167 L CA 2.121 56.727 54.840 -0.388 0.000 0.778 167 L CB -0.512 41.097 42.059 -0.750 0.000 0.928 167 L HN 0.460 nan 8.230 nan 0.000 0.446 168 K N -0.394 119.876 120.400 -0.218 0.000 2.218 168 K HA -0.224 4.096 4.320 -0.000 0.000 0.205 168 K C 1.522 178.154 176.600 0.054 0.000 1.046 168 K CA 1.940 58.263 56.287 0.060 0.000 0.933 168 K CB 0.110 32.687 32.500 0.128 0.000 0.728 168 K HN 0.532 nan 8.250 nan 0.000 0.454 169 E N -1.023 119.178 120.200 0.000 0.000 2.201 169 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 169 E C 1.846 178.451 176.600 0.007 0.000 0.957 169 E CA 0.356 56.762 56.400 0.009 0.000 0.858 169 E CB 0.146 29.842 29.700 -0.006 0.000 0.816 169 E HN 0.072 nan 8.360 nan 0.000 0.475 170 S N 0.090 115.779 115.700 -0.018 0.000 2.447 170 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 170 S C 0.344 174.939 174.600 -0.008 0.000 1.006 170 S CA 0.254 58.437 58.200 -0.028 0.000 0.957 170 S CB -0.194 62.970 63.200 -0.060 0.000 0.773 170 S HN 0.260 nan 8.310 nan 0.000 0.507 171 Y N 2.084 122.335 120.300 -0.082 0.000 2.526 171 Y HA 0.417 4.967 4.550 -0.000 0.000 0.330 171 Y C -0.060 175.824 175.900 -0.027 0.000 1.156 171 Y CA -0.160 57.913 58.100 -0.045 0.000 1.419 171 Y CB 0.239 38.709 38.460 0.016 0.000 1.250 171 Y HN 0.165 nan 8.280 nan 0.000 0.540 172 A N 6.314 128.685 122.820 -0.749 0.000 2.343 172 A HA 0.394 4.714 4.320 -0.000 0.000 0.308 172 A C -0.722 176.450 177.584 -0.687 0.000 1.092 172 A CA -0.896 50.830 52.037 -0.517 0.000 0.751 172 A CB 0.663 19.507 19.000 -0.260 0.000 1.203 172 A HN 0.832 nan 8.150 nan 0.000 0.452 173 E N 1.545 121.577 120.200 -0.279 0.000 2.415 173 E HA 0.093 4.443 4.350 -0.000 0.000 0.262 173 E C -0.219 176.346 176.600 -0.057 0.000 1.038 173 E CA 0.122 56.492 56.400 -0.050 0.000 0.921 173 E CB 0.180 29.958 29.700 0.130 0.000 0.950 173 E HN 0.632 nan 8.360 nan 0.000 0.438 174 N N -0.352 118.347 118.700 -0.001 0.000 2.747 174 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 174 N C -0.834 174.681 175.510 0.009 0.000 1.107 174 N CA 0.926 53.982 53.050 0.010 0.000 0.707 174 N CB -1.649 36.840 38.487 0.005 0.000 1.054 174 N HN 0.539 nan 8.380 nan 0.000 0.555 175 A N -0.026 122.785 122.820 -0.015 0.000 2.406 175 A HA 0.530 4.850 4.320 -0.000 0.000 0.243 175 A C 1.097 178.723 177.584 0.070 0.000 1.082 175 A CA 0.373 52.396 52.037 -0.023 0.000 0.786 175 A CB 0.312 19.250 19.000 -0.103 0.000 1.029 175 A HN 0.599 nan 8.150 nan 0.000 0.495 176 S N 0.517 116.231 115.700 0.023 0.000 2.624 176 S HA 0.232 4.702 4.470 -0.000 0.000 0.263 176 S C 1.078 175.646 174.600 -0.053 0.000 1.287 176 S CA 0.105 58.330 58.200 0.042 0.000 0.990 176 S CB 0.425 63.626 63.200 0.001 0.000 0.950 176 S HN 1.307 nan 8.310 nan 0.000 0.561 177 L N 1.552 122.708 121.223 -0.111 0.000 2.046 177 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 177 L C 2.432 179.155 176.870 -0.244 0.000 1.077 177 L CA 2.635 57.241 54.840 -0.390 0.000 0.747 177 L CB -2.011 39.869 42.059 -0.298 0.000 0.896 177 L HN 0.987 nan 8.230 nan 0.000 0.432 178 T N -1.386 113.090 114.554 -0.129 0.000 2.746 178 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 178 T C 1.603 176.245 174.700 -0.097 0.000 1.039 178 T CA 1.376 63.417 62.100 -0.098 0.000 1.142 178 T CB -0.511 68.321 68.868 -0.061 0.000 0.866 178 T HN 0.324 nan 8.240 nan 0.000 0.444 179 D N 1.570 121.916 120.400 -0.090 0.000 2.117 179 D HA 0.028 4.668 4.640 -0.000 0.000 0.197 179 D C 2.462 178.700 176.300 -0.104 0.000 0.987 179 D CA 1.331 55.281 54.000 -0.085 0.000 0.829 179 D CB -0.533 40.222 40.800 -0.075 0.000 0.961 179 D HN 0.442 nan 8.370 nan 0.000 0.460 180 A N 0.650 123.389 122.820 -0.135 0.000 1.933 180 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 180 A C 2.154 179.659 177.584 -0.132 0.000 1.175 180 A CA 0.904 52.856 52.037 -0.141 0.000 0.628 180 A CB -0.666 18.217 19.000 -0.194 0.000 0.814 180 A HN 0.229 nan 8.150 nan 0.000 0.444 181 L N -0.064 121.067 121.223 -0.153 0.000 2.046 181 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 181 L C 2.468 179.291 176.870 -0.079 0.000 1.077 181 L CA 2.312 57.083 54.840 -0.115 0.000 0.747 181 L CB -0.604 41.388 42.059 -0.112 0.000 0.896 181 L HN 0.486 nan 8.230 nan 0.000 0.432 182 R N -0.360 120.095 120.500 -0.076 0.000 2.081 182 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 182 R C 2.307 178.572 176.300 -0.059 0.000 1.131 182 R CA 2.001 58.065 56.100 -0.060 0.000 0.960 182 R CB -0.365 29.900 30.300 -0.057 0.000 0.856 182 R HN 0.450 nan 8.270 nan 0.000 0.436 183 I N 0.738 121.267 120.570 -0.067 0.000 2.226 183 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 183 I C 2.591 178.668 176.117 -0.068 0.000 1.100 183 I CA 1.285 62.544 61.300 -0.067 0.000 1.374 183 I CB -0.505 37.453 38.000 -0.070 0.000 1.057 183 I HN 0.308 nan 8.210 nan 0.000 0.413 184 A N 0.627 123.411 122.820 -0.061 0.000 1.877 184 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 184 A C 2.414 179.972 177.584 -0.043 0.000 1.186 184 A CA 1.753 53.758 52.037 -0.053 0.000 0.620 184 A CB -0.924 18.051 19.000 -0.040 0.000 0.822 184 A HN 0.240 nan 8.150 nan 0.000 0.443 185 V N -0.153 119.738 119.914 -0.039 0.000 2.358 185 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 185 V C 3.032 179.107 176.094 -0.031 0.000 1.047 185 V CA 1.899 64.181 62.300 -0.029 0.000 1.035 185 V CB -1.307 30.499 31.823 -0.028 0.000 0.658 185 V HN 0.609 nan 8.190 nan 0.000 0.452 186 A N 0.125 122.922 122.820 -0.038 0.000 1.898 186 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 186 A C 2.428 179.986 177.584 -0.042 0.000 1.181 186 A CA 2.002 54.016 52.037 -0.037 0.000 0.620 186 A CB -0.808 18.168 19.000 -0.041 0.000 0.819 186 A HN 0.556 nan 8.150 nan 0.000 0.442 187 A N -0.808 121.978 122.820 -0.056 0.000 1.933 187 A HA -0.015 4.304 4.320 -0.000 0.000 0.218 187 A C 2.061 179.615 177.584 -0.051 0.000 1.175 187 A CA 1.696 53.692 52.037 -0.068 0.000 0.628 187 A CB -0.518 18.418 19.000 -0.106 0.000 0.814 187 A HN 0.427 nan 8.150 nan 0.000 0.444 188 L N -0.468 120.731 121.223 -0.040 0.000 2.017 188 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 188 L C 2.469 179.329 176.870 -0.017 0.000 1.073 188 L CA 1.640 56.466 54.840 -0.024 0.000 0.745 188 L CB -0.809 41.241 42.059 -0.015 0.000 0.894 188 L HN 0.293 nan 8.230 nan 0.000 0.432 189 R N -0.161 120.328 120.500 -0.017 0.000 2.189 189 R HA 0.052 4.392 4.340 -0.000 0.000 0.223 189 R C 0.723 177.015 176.300 -0.014 0.000 1.092 189 R CA 0.831 56.923 56.100 -0.013 0.000 0.989 189 R CB -0.422 29.870 30.300 -0.013 0.000 0.876 189 R HN 0.333 nan 8.270 nan 0.000 0.457 190 A N 0.707 123.515 122.820 -0.019 0.000 3.063 190 A HA 0.472 4.792 4.320 -0.000 0.000 0.263 190 A C 0.157 177.732 177.584 -0.015 0.000 1.736 190 A CA 0.604 52.630 52.037 -0.019 0.000 1.408 190 A CB -0.482 18.502 19.000 -0.026 0.000 1.108 190 A HN 0.400 nan 8.150 nan 0.000 0.621 205 V N -2.612 117.303 119.914 0.002 0.000 2.599 205 V HA 0.411 4.531 4.120 -0.000 0.000 0.245 205 V C 2.425 178.525 176.094 0.010 0.000 1.046 205 V CA 2.172 64.476 62.300 0.006 0.000 1.065 205 V CB -0.340 31.485 31.823 0.004 0.000 0.703 205 V HN 1.671 nan 8.190 nan 0.000 0.464 206 A N 1.005 123.830 122.820 0.008 0.000 2.258 206 A HA 0.269 4.589 4.320 -0.000 0.000 0.206 206 A C 1.820 179.410 177.584 0.010 0.000 1.222 206 A CA 1.132 53.174 52.037 0.009 0.000 0.822 206 A CB -0.788 18.215 19.000 0.005 0.000 0.804 206 A HN 1.103 nan 8.150 nan 0.000 0.483 207 S N -2.178 113.529 115.700 0.012 0.000 2.820 207 S HA 0.452 4.922 4.470 -0.000 0.000 0.265 207 S C -0.190 174.423 174.600 0.020 0.000 1.043 207 S CA -0.357 57.852 58.200 0.014 0.000 1.245 207 S CB -0.303 62.903 63.200 0.010 0.000 1.187 207 S HN 0.199 nan 8.310 nan 0.000 0.673 208 L N 1.788 123.024 121.223 0.022 0.000 2.362 208 L HA 0.609 4.949 4.340 -0.000 0.000 0.271 208 L C -0.584 176.309 176.870 0.038 0.000 1.002 208 L CA -0.395 54.462 54.840 0.028 0.000 0.818 208 L CB 2.333 44.403 42.059 0.019 0.000 1.298 208 L HN 0.236 nan 8.230 nan 0.000 0.420 209 E N 2.521 122.753 120.200 0.053 0.000 2.129 209 E HA 0.540 4.890 4.350 -0.000 0.000 0.268 209 E C -1.707 174.937 176.600 0.074 0.000 0.900 209 E CA -0.523 55.919 56.400 0.070 0.000 0.755 209 E CB 1.859 31.613 29.700 0.090 0.000 1.117 209 E HN 0.285 nan 8.360 nan 0.000 0.410 210 V N 2.637 122.588 119.914 0.061 0.000 2.656 210 V HA 0.874 4.994 4.120 -0.000 0.000 0.307 210 V C -0.560 175.553 176.094 0.031 0.000 1.051 210 V CA -0.507 61.825 62.300 0.053 0.000 0.893 210 V CB 1.570 33.403 31.823 0.017 0.000 0.999 210 V HN 0.821 nan 8.190 nan 0.000 0.426 211 A N 3.435 126.275 122.820 0.034 0.000 2.605 211 A HA 0.932 5.251 4.320 -0.000 0.000 0.294 211 A C -1.136 176.430 177.584 -0.030 0.000 1.062 211 A CA -0.277 51.692 52.037 -0.113 0.000 0.682 211 A CB 2.018 20.825 19.000 -0.322 0.000 1.278 211 A HN 1.720 nan 8.150 nan 0.000 0.410 212 V N -1.268 118.562 119.914 -0.141 0.000 3.102 212 V HA 0.838 4.958 4.120 -0.000 0.000 0.312 212 V C -0.812 175.288 176.094 0.009 0.000 1.135 212 V CA -0.986 61.331 62.300 0.028 0.000 1.022 212 V CB 1.779 33.664 31.823 0.103 0.000 1.056 212 V HN 0.820 nan 8.190 nan 0.000 0.436 213 L N 2.264 123.572 121.223 0.142 0.000 2.264 213 L HA 0.499 4.839 4.340 -0.000 0.000 0.287 213 L C -0.663 176.269 176.870 0.103 0.000 1.039 213 L CA -0.168 54.769 54.840 0.162 0.000 0.829 213 L CB 1.096 43.284 42.059 0.216 0.000 1.211 213 L HN 0.783 nan 8.230 nan 0.000 0.427 214 D N 2.676 123.132 120.400 0.093 0.000 2.380 214 D HA 0.280 4.920 4.640 -0.000 0.000 0.230 214 D C 0.914 177.256 176.300 0.069 0.000 1.154 214 D CA -0.178 53.869 54.000 0.078 0.000 0.859 214 D CB 1.921 42.773 40.800 0.086 0.000 1.045 214 D HN 0.550 nan 8.370 nan 0.000 0.495 215 A N 4.478 127.313 122.820 0.026 0.000 2.024 215 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 215 A C 1.960 179.619 177.584 0.124 0.000 1.164 215 A CA 0.947 53.010 52.037 0.043 0.000 0.643 215 A CB -0.422 18.563 19.000 -0.024 0.000 0.806 215 A HN 0.729 nan 8.150 nan 0.000 0.451 216 N N -0.457 118.318 118.700 0.125 0.000 2.331 216 N HA -0.076 4.664 4.740 -0.000 0.000 0.180 216 N C 0.150 175.810 175.510 0.249 0.000 1.019 216 N CA 0.139 53.322 53.050 0.223 0.000 0.881 216 N CB -0.032 38.549 38.487 0.156 0.000 0.972 216 N HN 0.279 nan 8.380 nan 0.000 0.435 217 R N 1.132 121.710 120.500 0.129 0.000 2.570 217 R HA 0.029 4.368 4.340 -0.000 0.000 0.277 217 R C -1.524 174.762 176.300 -0.024 0.000 1.039 217 R CA -1.157 54.960 56.100 0.029 0.000 1.065 217 R CB 0.220 30.547 30.300 0.045 0.000 0.964 217 R HN 0.159 nan 8.270 nan 0.000 0.428 218 P HA -0.093 nan 4.420 nan 0.000 0.216 218 P C 0.925 178.198 177.300 -0.044 0.000 1.153 218 P CA 1.423 64.301 63.100 -0.370 0.000 0.848 218 P CB 0.311 31.771 31.700 -0.400 0.000 0.787 219 R N -2.031 118.461 120.500 -0.013 0.000 2.610 219 R HA 0.227 4.567 4.340 -0.000 0.000 0.171 219 R C 0.392 176.720 176.300 0.046 0.000 0.892 219 R CA -0.052 56.073 56.100 0.042 0.000 1.086 219 R CB 0.609 30.919 30.300 0.017 0.000 1.320 219 R HN -0.107 nan 8.270 nan 0.000 0.582 220 R N 0.883 121.401 120.500 0.029 0.000 2.230 220 R HA 0.313 4.653 4.340 -0.000 0.000 0.337 220 R C 0.404 176.762 176.300 0.097 0.000 1.063 220 R CA 0.109 56.241 56.100 0.053 0.000 0.935 220 R CB 1.649 31.973 30.300 0.039 0.000 1.121 220 R HN 0.316 nan 8.270 nan 0.000 0.486 221 A N 4.679 127.573 122.820 0.125 0.000 1.898 221 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 221 A C 0.681 178.377 177.584 0.187 0.000 1.181 221 A CA 0.633 52.756 52.037 0.142 0.000 0.620 221 A CB -0.182 18.900 19.000 0.137 0.000 0.819 221 A HN 0.655 nan 8.150 nan 0.000 0.442 222 F N 1.341 121.351 119.950 0.101 0.000 2.572 222 F HA 0.351 4.878 4.527 -0.000 0.000 0.370 222 F C 0.781 176.639 175.800 0.096 0.000 1.103 222 F CA 0.444 58.517 58.000 0.122 0.000 1.286 222 F CB 0.480 39.547 39.000 0.112 0.000 1.105 222 F HN 0.434 nan 8.300 nan 0.000 0.583 223 R N 5.141 125.465 120.500 -0.295 0.000 2.579 223 R HA 0.445 4.785 4.340 -0.000 0.000 0.260 223 R C -1.789 174.344 176.300 -0.278 0.000 1.103 223 R CA -1.090 54.945 56.100 -0.108 0.000 0.942 223 R CB 1.043 31.339 30.300 -0.008 0.000 1.251 223 R HN 0.634 nan 8.270 nan 0.000 0.450 224 R N 2.564 123.017 120.500 -0.078 0.000 2.410 224 R HA 0.437 4.777 4.340 -0.000 0.000 0.288 224 R C -0.239 176.050 176.300 -0.018 0.000 1.051 224 R CA -0.497 55.577 56.100 -0.043 0.000 1.021 224 R CB 1.128 31.477 30.300 0.082 0.000 1.032 224 R HN 0.496 nan 8.270 nan 0.000 0.481 225 I N 1.916 122.474 120.570 -0.020 0.000 2.359 225 I HA 0.187 4.357 4.170 -0.000 0.000 0.284 225 I C 0.122 176.243 176.117 0.006 0.000 1.018 225 I CA -0.143 61.151 61.300 -0.010 0.000 1.173 225 I CB 1.689 39.675 38.000 -0.025 0.000 1.326 225 I HN 0.526 nan 8.210 nan 0.000 0.462 226 T N 3.588 118.150 114.554 0.013 0.000 2.901 226 T HA 0.757 5.107 4.350 -0.000 0.000 0.293 226 T C 0.306 175.015 174.700 0.014 0.000 1.084 226 T CA 0.610 62.721 62.100 0.019 0.000 1.008 226 T CB 1.645 70.532 68.868 0.031 0.000 1.170 226 T HN 0.956 nan 8.240 nan 0.000 0.509 227 G N 2.208 111.016 108.800 0.013 0.000 2.566 227 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.280 227 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.280 227 G C 1.302 176.205 174.900 0.006 0.000 1.225 227 G CA 1.272 46.378 45.100 0.010 0.000 0.966 227 G HN 1.876 nan 8.290 nan 0.000 0.560 228 S N 0.105 115.808 115.700 0.005 0.000 2.374 228 S HA -0.021 4.449 4.470 -0.000 0.000 0.227 228 S C 2.751 177.351 174.600 0.000 0.000 1.037 228 S CA 3.027 61.229 58.200 0.002 0.000 1.024 228 S CB -0.974 62.228 63.200 0.003 0.000 0.861 228 S HN 2.208 nan 8.310 nan 0.000 0.456 229 A N 1.968 124.789 122.820 0.002 0.000 1.892 229 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 229 A C 2.273 179.853 177.584 -0.007 0.000 1.188 229 A CA 1.817 53.853 52.037 -0.001 0.000 0.631 229 A CB -0.916 18.085 19.000 0.002 0.000 0.822 229 A HN 0.545 nan 8.150 nan 0.000 0.447 230 L N -0.643 120.576 121.223 -0.005 0.000 2.005 230 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 230 L C 2.438 179.301 176.870 -0.012 0.000 1.072 230 L CA 2.750 57.584 54.840 -0.011 0.000 0.744 230 L CB -1.079 40.977 42.059 -0.004 0.000 0.895 230 L HN 0.483 nan 8.230 nan 0.000 0.433 231 Q N 0.063 119.859 119.800 -0.007 0.000 2.012 231 Q HA -0.293 4.047 4.340 -0.000 0.000 0.211 231 Q C 2.133 178.126 176.000 -0.011 0.000 1.009 231 Q CA 2.930 58.728 55.803 -0.008 0.000 0.866 231 Q CB -0.878 27.858 28.738 -0.004 0.000 0.945 231 Q HN 0.641 nan 8.270 nan 0.000 0.414 232 A N -0.040 122.774 122.820 -0.010 0.000 1.873 232 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 232 A C 1.977 179.550 177.584 -0.018 0.000 1.269 232 A CA 2.226 54.255 52.037 -0.012 0.000 0.671 232 A CB -1.381 17.613 19.000 -0.010 0.000 0.842 232 A HN 0.484 nan 8.150 nan 0.000 0.460 233 L N -1.148 120.061 121.223 -0.024 0.000 2.270 233 L HA -0.139 4.201 4.340 -0.000 0.000 0.217 233 L C 0.947 177.794 176.870 -0.037 0.000 1.107 233 L CA 0.955 55.774 54.840 -0.035 0.000 0.772 233 L CB -1.112 40.919 42.059 -0.047 0.000 0.902 233 L HN 0.304 nan 8.230 nan 0.000 0.439 234 L N 0.000 121.206 121.223 -0.029 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 234 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502