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_M 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 XXXXXXXVAS 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 0.000 174.604 174.600 0.006 0.000 1.055 8 S CA 0.000 58.203 58.200 0.004 0.000 1.107 8 S CB 0.000 63.203 63.200 0.004 0.000 0.593 9 P HA -0.080 nan 4.420 nan 0.000 0.220 9 P C 1.014 178.328 177.300 0.023 0.000 1.144 9 P CA 1.118 64.226 63.100 0.013 0.000 0.800 9 P CB 0.195 31.904 31.700 0.016 0.000 0.772 10 E N -1.247 118.967 120.200 0.023 0.000 2.140 10 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 10 E C 1.995 178.614 176.600 0.033 0.000 0.973 10 E CA 0.420 56.840 56.400 0.033 0.000 0.829 10 E CB -0.181 29.536 29.700 0.029 0.000 0.781 10 E HN 0.142 nan 8.360 nan 0.000 0.466 11 Q N 1.531 121.345 119.800 0.022 0.000 2.016 11 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 11 Q C 2.044 178.053 176.000 0.016 0.000 0.978 11 Q CA 1.927 57.742 55.803 0.019 0.000 0.833 11 Q CB -0.447 28.298 28.738 0.011 0.000 0.895 11 Q HN 0.204 nan 8.270 nan 0.000 0.427 12 A N 0.423 123.245 122.820 0.003 0.000 1.873 12 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 12 A C 2.188 179.763 177.584 -0.015 0.000 1.193 12 A CA 2.267 54.294 52.037 -0.018 0.000 0.629 12 A CB -0.881 18.100 19.000 -0.033 0.000 0.826 12 A HN 0.570 nan 8.150 nan 0.000 0.447 13 M N -0.506 119.103 119.600 0.016 0.000 2.089 13 M HA -0.227 4.253 4.480 -0.000 0.000 0.257 13 M C 2.164 178.547 176.300 0.139 0.000 1.071 13 M CA 2.414 57.763 55.300 0.081 0.000 1.096 13 M CB -0.288 32.382 32.600 0.117 0.000 1.330 13 M HN 0.471 nan 8.290 nan 0.000 0.403 14 R N -0.447 120.111 120.500 0.096 0.000 2.066 14 R HA -0.134 4.205 4.340 -0.000 0.000 0.232 14 R C 2.101 178.448 176.300 0.078 0.000 1.131 14 R CA 1.942 58.100 56.100 0.098 0.000 0.955 14 R CB -0.275 30.064 30.300 0.065 0.000 0.851 14 R HN 0.547 nan 8.270 nan 0.000 0.432 15 E N -0.044 120.180 120.200 0.041 0.000 2.031 15 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 15 E C 2.204 178.810 176.600 0.011 0.000 0.994 15 E CA 1.363 57.773 56.400 0.018 0.000 0.800 15 E CB 0.013 29.712 29.700 -0.001 0.000 0.752 15 E HN 0.328 nan 8.360 nan 0.000 0.447 16 R N 0.370 120.863 120.500 -0.012 0.000 2.096 16 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 16 R C 2.642 178.990 176.300 0.080 0.000 1.139 16 R CA 1.494 57.563 56.100 -0.051 0.000 0.952 16 R CB -0.592 29.547 30.300 -0.269 0.000 0.854 16 R HN 0.044 nan 8.270 nan 0.000 0.436 17 S N 0.532 116.384 115.700 0.253 0.000 2.370 17 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 17 S C 1.917 176.522 174.600 0.008 0.000 1.033 17 S CA 1.689 60.086 58.200 0.329 0.000 1.011 17 S CB -0.095 63.364 63.200 0.432 0.000 0.852 17 S HN 0.268 nan 8.310 nan 0.000 0.457 18 E N 1.247 121.465 120.200 0.031 0.000 2.047 18 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 18 E C 2.032 178.595 176.600 -0.062 0.000 0.987 18 E CA 1.334 57.728 56.400 -0.010 0.000 0.799 18 E CB -0.759 28.949 29.700 0.013 0.000 0.752 18 E HN 0.573 nan 8.360 nan 0.000 0.449 19 L N -0.309 120.883 121.223 -0.052 0.000 2.043 19 L HA -0.256 4.083 4.340 -0.000 0.000 0.212 19 L C 2.187 178.994 176.870 -0.105 0.000 1.075 19 L CA 1.898 56.703 54.840 -0.058 0.000 0.752 19 L CB -0.402 41.634 42.059 -0.039 0.000 0.891 19 L HN 0.275 nan 8.230 nan 0.000 0.432 20 A N -0.386 122.310 122.820 -0.206 0.000 1.854 20 A HA -0.219 4.101 4.320 -0.000 0.000 0.214 20 A C 2.408 179.777 177.584 -0.358 0.000 1.192 20 A CA 1.511 53.336 52.037 -0.353 0.000 0.611 20 A CB -0.666 17.868 19.000 -0.776 0.000 0.832 20 A HN 0.439 nan 8.150 nan 0.000 0.442 21 R N -0.046 120.201 120.500 -0.421 0.000 2.103 21 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 21 R C 2.196 178.460 176.300 -0.060 0.000 1.142 21 R CA 1.978 57.983 56.100 -0.158 0.000 0.960 21 R CB -0.261 30.014 30.300 -0.041 0.000 0.858 21 R HN 0.548 nan 8.270 nan 0.000 0.439 22 K N -1.097 119.266 120.400 -0.061 0.000 2.032 22 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 22 K C 2.092 178.682 176.600 -0.017 0.000 1.048 22 K CA 1.467 57.739 56.287 -0.026 0.000 0.927 22 K CB -0.383 32.102 32.500 -0.024 0.000 0.712 22 K HN 0.326 nan 8.250 nan 0.000 0.441 23 G N 1.589 110.372 108.800 -0.029 0.000 2.440 23 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 23 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 23 G C 1.509 176.419 174.900 0.016 0.000 1.154 23 G CA 0.845 45.941 45.100 -0.007 0.000 0.767 23 G HN 0.169 nan 8.290 nan 0.000 0.552 24 I N 1.298 121.879 120.570 0.017 0.000 2.315 24 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 24 I C 3.251 179.393 176.117 0.042 0.000 1.117 24 I CA 0.807 62.136 61.300 0.049 0.000 1.404 24 I CB -0.221 37.822 38.000 0.071 0.000 1.071 24 I HN 0.243 nan 8.210 nan 0.000 0.419 25 A N 1.949 124.786 122.820 0.029 0.000 1.902 25 A HA -0.208 4.111 4.320 -0.000 0.000 0.217 25 A C 2.345 179.944 177.584 0.025 0.000 1.181 25 A CA 1.685 53.738 52.037 0.026 0.000 0.623 25 A CB -0.641 18.371 19.000 0.020 0.000 0.818 25 A HN 0.542 nan 8.150 nan 0.000 0.443 26 R N -0.400 120.113 120.500 0.022 0.000 2.339 26 R HA 0.350 4.690 4.340 -0.000 0.000 0.199 26 R C 0.609 176.928 176.300 0.031 0.000 1.018 26 R CA 0.624 56.737 56.100 0.021 0.000 1.036 26 R CB -0.453 29.857 30.300 0.015 0.000 0.899 26 R HN 0.357 nan 8.270 nan 0.000 0.473 27 A N 1.545 124.389 122.820 0.041 0.000 2.282 27 A HA 0.387 4.707 4.320 -0.000 0.000 0.319 27 A C -0.524 177.090 177.584 0.049 0.000 1.121 27 A CA -0.835 51.236 52.037 0.057 0.000 0.836 27 A CB 0.741 19.791 19.000 0.083 0.000 1.146 27 A HN 0.275 nan 8.150 nan 0.000 0.494 28 K N 0.577 121.010 120.400 0.056 0.000 2.336 28 K HA 0.294 4.614 4.320 -0.000 0.000 0.262 28 K C -0.084 176.537 176.600 0.034 0.000 0.992 28 K CA 0.142 56.455 56.287 0.043 0.000 0.927 28 K CB 0.352 32.881 32.500 0.049 0.000 0.956 28 K HN 0.584 nan 8.250 nan 0.000 0.495 29 S N 0.609 116.323 115.700 0.023 0.000 2.578 29 S HA 0.418 4.888 4.470 -0.000 0.000 0.283 29 S C -0.543 174.063 174.600 0.010 0.000 1.195 29 S CA -0.928 57.281 58.200 0.014 0.000 1.050 29 S CB 1.344 64.550 63.200 0.010 0.000 1.012 29 S HN 0.289 nan 8.310 nan 0.000 0.511 30 V N 2.362 122.278 119.914 0.004 0.000 2.789 30 V HA 0.654 4.774 4.120 -0.000 0.000 0.311 30 V C -0.690 175.420 176.094 0.027 0.000 1.073 30 V CA -0.660 61.647 62.300 0.011 0.000 0.921 30 V CB 1.968 33.777 31.823 -0.023 0.000 1.009 30 V HN 0.631 nan 8.190 nan 0.000 0.426 31 V N 2.196 122.140 119.914 0.049 0.000 2.789 31 V HA 0.935 5.055 4.120 -0.000 0.000 0.311 31 V C -0.233 175.900 176.094 0.065 0.000 1.073 31 V CA -0.377 61.948 62.300 0.043 0.000 0.921 31 V CB 2.137 33.957 31.823 -0.005 0.000 1.009 31 V HN 1.133 nan 8.190 nan 0.000 0.426 32 A N 4.962 127.800 122.820 0.030 0.000 2.398 32 A HA 0.981 5.301 4.320 -0.000 0.000 0.301 32 A C -1.407 176.126 177.584 -0.085 0.000 1.041 32 A CA -0.456 51.519 52.037 -0.103 0.000 0.711 32 A CB 1.490 20.422 19.000 -0.112 0.000 1.240 32 A HN 1.235 nan 8.150 nan 0.000 0.420 33 L N -0.277 120.875 121.223 -0.117 0.000 2.424 33 L HA 0.981 5.321 4.340 -0.000 0.000 0.258 33 L C 0.027 176.932 176.870 0.058 0.000 0.995 33 L CA -0.859 53.964 54.840 -0.028 0.000 0.821 33 L CB 1.145 43.209 42.059 0.010 0.000 1.383 33 L HN 0.983 nan 8.230 nan 0.000 0.410 34 A N 1.419 124.300 122.820 0.102 0.000 2.386 34 A HA 0.691 5.011 4.320 -0.000 0.000 0.248 34 A C -0.723 177.105 177.584 0.407 0.000 1.082 34 A CA 0.444 52.594 52.037 0.190 0.000 0.789 34 A CB -0.044 19.038 19.000 0.137 0.000 1.025 34 A HN 1.431 nan 8.150 nan 0.000 0.490 35 Y N -2.873 117.498 120.300 0.117 0.000 2.750 35 Y HA 0.571 5.120 4.550 -0.000 0.000 0.335 35 Y C 0.779 176.707 175.900 0.048 0.000 1.252 35 Y CA -0.353 57.806 58.100 0.097 0.000 1.064 35 Y CB 0.655 39.157 38.460 0.071 0.000 1.321 35 Y HN 0.771 nan 8.280 nan 0.000 0.451 36 A N 0.948 123.701 122.820 -0.112 0.000 1.908 36 A HA 0.045 4.364 4.320 -0.000 0.000 0.218 36 A C 1.804 179.138 177.584 -0.416 0.000 1.181 36 A CA 1.976 53.898 52.037 -0.192 0.000 0.627 36 A CB -1.526 17.462 19.000 -0.020 0.000 0.818 36 A HN 1.360 nan 8.150 nan 0.000 0.445 37 G N -2.355 105.960 108.800 -0.808 0.000 3.141 37 G HA2 0.469 4.429 3.960 -0.000 0.000 0.218 37 G HA3 0.469 4.429 3.960 -0.000 0.000 0.218 37 G C 0.621 175.175 174.900 -0.578 0.000 1.170 37 G CA 0.791 45.574 45.100 -0.528 0.000 0.769 37 G HN 1.373 nan 8.290 nan 0.000 0.546 38 G N -1.320 106.957 108.800 -0.872 0.000 2.470 38 G HA2 0.268 4.228 3.960 -0.000 0.000 0.145 38 G HA3 0.268 4.228 3.960 -0.000 0.000 0.145 38 G C -1.609 173.151 174.900 -0.233 0.000 1.223 38 G CA 0.066 44.945 45.100 -0.369 0.000 1.058 38 G HN 0.570 nan 8.290 nan 0.000 0.469 39 V N 0.560 120.526 119.914 0.088 0.000 2.823 39 V HA 0.792 4.912 4.120 -0.000 0.000 0.312 39 V C -0.904 175.260 176.094 0.116 0.000 1.072 39 V CA -0.656 61.694 62.300 0.084 0.000 0.937 39 V CB 1.776 33.509 31.823 -0.150 0.000 1.013 39 V HN 1.007 nan 8.190 nan 0.000 0.430 40 L N 3.580 124.762 121.223 -0.068 0.000 2.341 40 L HA 0.728 5.068 4.340 -0.000 0.000 0.278 40 L C -1.474 175.210 176.870 -0.311 0.000 1.005 40 L CA 0.084 54.819 54.840 -0.175 0.000 0.818 40 L CB 1.404 43.310 42.059 -0.254 0.000 1.259 40 L HN 0.449 nan 8.230 nan 0.000 0.418 41 F N 4.750 124.712 119.950 0.020 0.000 2.444 41 F HA 0.699 5.226 4.527 -0.000 0.000 0.342 41 F C -0.340 175.460 175.800 -0.000 0.000 1.121 41 F CA -0.656 57.360 58.000 0.027 0.000 0.997 41 F CB 2.058 41.101 39.000 0.072 0.000 1.130 41 F HN 0.133 nan 8.300 nan 0.000 0.454 42 V N 3.003 123.022 119.914 0.175 0.000 2.569 42 V HA 0.858 4.978 4.120 -0.000 0.000 0.301 42 V C -0.680 175.460 176.094 0.078 0.000 1.044 42 V CA -0.814 61.540 62.300 0.090 0.000 0.874 42 V CB 1.531 33.370 31.823 0.027 0.000 1.002 42 V HN 0.893 nan 8.190 nan 0.000 0.424 43 A N 3.050 125.909 122.820 0.066 0.000 2.475 43 A HA 0.769 5.089 4.320 -0.000 0.000 0.301 43 A C -0.535 177.072 177.584 0.039 0.000 1.059 43 A CA -0.656 51.408 52.037 0.047 0.000 0.710 43 A CB 1.581 20.605 19.000 0.042 0.000 1.288 43 A HN 0.819 nan 8.150 nan 0.000 0.408 44 E N 1.458 121.677 120.200 0.032 0.000 2.104 44 E HA 0.180 4.530 4.350 -0.000 0.000 0.278 44 E C -0.988 175.637 176.600 0.041 0.000 1.127 44 E CA -0.058 56.360 56.400 0.029 0.000 0.897 44 E CB 0.206 29.921 29.700 0.024 0.000 1.043 44 E HN 0.468 nan 8.360 nan 0.000 0.410 45 N N 5.770 124.495 118.700 0.041 0.000 2.581 45 N HA 0.226 4.966 4.740 -0.000 0.000 0.279 45 N C -2.378 173.152 175.510 0.035 0.000 1.124 45 N CA -1.914 51.166 53.050 0.050 0.000 0.833 45 N CB 1.667 40.195 38.487 0.068 0.000 1.338 45 N HN 0.229 nan 8.380 nan 0.000 0.533 46 P HA -0.050 nan 4.420 nan 0.000 0.216 46 P C 0.290 177.595 177.300 0.008 0.000 1.153 46 P CA 0.703 63.811 63.100 0.013 0.000 0.848 46 P CB 0.236 31.940 31.700 0.007 0.000 0.787 47 S N 0.303 116.005 115.700 0.003 0.000 2.533 47 S HA 0.030 4.500 4.470 -0.000 0.000 0.282 47 S C 1.642 176.246 174.600 0.006 0.000 1.304 47 S CA -0.573 57.621 58.200 -0.010 0.000 1.063 47 S CB 0.234 63.408 63.200 -0.044 0.000 0.881 47 S HN 0.094 nan 8.310 nan 0.000 0.493 48 R N 3.029 123.530 120.500 0.002 0.000 2.075 48 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 48 R C 1.668 177.980 176.300 0.021 0.000 1.126 48 R CA 1.827 57.935 56.100 0.013 0.000 0.963 48 R CB -0.844 29.461 30.300 0.008 0.000 0.858 48 R HN 0.671 nan 8.270 nan 0.000 0.435 49 S N -0.275 115.430 115.700 0.008 0.000 2.539 49 S HA 0.239 4.709 4.470 -0.000 0.000 0.221 49 S C 0.174 174.790 174.600 0.027 0.000 0.987 49 S CA -0.696 57.516 58.200 0.019 0.000 0.929 49 S CB 0.287 63.493 63.200 0.009 0.000 0.832 49 S HN 0.079 nan 8.310 nan 0.000 0.492 50 L N 3.244 124.469 121.223 0.003 0.000 2.272 50 L HA 0.484 4.824 4.340 -0.000 0.000 0.289 50 L C -0.242 176.725 176.870 0.162 0.000 1.032 50 L CA -0.034 54.811 54.840 0.008 0.000 0.810 50 L CB 1.583 43.485 42.059 -0.261 0.000 1.205 50 L HN 0.245 nan 8.230 nan 0.000 0.422 51 Q N 3.874 123.856 119.800 0.304 0.000 2.293 51 Q HA 0.348 4.688 4.340 -0.000 0.000 0.261 51 Q C -0.203 176.031 176.000 0.390 0.000 0.960 51 Q CA -0.478 55.497 55.803 0.288 0.000 0.882 51 Q CB 2.015 30.885 28.738 0.220 0.000 1.275 51 Q HN 0.522 nan 8.270 nan 0.000 0.445 52 K N 1.336 121.892 120.400 0.259 0.000 2.358 52 K HA 0.345 4.665 4.320 -0.000 0.000 0.197 52 K C 0.295 176.890 176.600 -0.010 0.000 1.025 52 K CA 0.360 56.711 56.287 0.106 0.000 1.104 52 K CB 0.669 33.178 32.500 0.014 0.000 0.855 52 K HN 0.484 nan 8.250 nan 0.000 0.531 53 I N 0.228 120.846 120.570 0.079 0.000 2.545 53 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 53 I C -0.631 175.549 176.117 0.104 0.000 1.040 53 I CA -0.797 60.511 61.300 0.012 0.000 1.068 53 I CB 2.174 40.185 38.000 0.018 0.000 1.251 53 I HN -0.154 nan 8.210 nan 0.000 0.424 54 S N 4.025 119.721 115.700 -0.006 0.000 2.570 54 S HA 0.294 4.764 4.470 -0.000 0.000 0.270 54 S C -1.239 172.940 174.600 -0.703 0.000 1.149 54 S CA -0.697 57.316 58.200 -0.313 0.000 0.837 54 S CB 1.984 65.080 63.200 -0.173 0.000 1.124 54 S HN 0.708 nan 8.310 nan 0.000 0.465 55 E N 2.344 121.820 120.200 -1.205 0.000 2.354 55 E HA 0.347 4.697 4.350 -0.000 0.000 0.269 55 E C -0.006 176.428 176.600 -0.277 0.000 1.036 55 E CA -0.361 55.541 56.400 -0.830 0.000 0.876 55 E CB 0.620 29.873 29.700 -0.744 0.000 1.009 55 E HN 0.673 nan 8.360 nan 0.000 0.416 56 L N 3.265 124.461 121.223 -0.045 0.000 2.515 56 L HA 0.267 4.607 4.340 -0.000 0.000 0.202 56 L C 0.012 177.013 176.870 0.218 0.000 1.056 56 L CA 0.010 54.897 54.840 0.078 0.000 0.847 56 L CB 0.432 42.596 42.059 0.176 0.000 1.131 56 L HN 0.607 nan 8.230 nan 0.000 0.484 57 Y N -0.798 119.532 120.300 0.051 0.000 2.840 57 Y HA 0.139 4.689 4.550 -0.000 0.000 0.324 57 Y C 0.418 176.370 175.900 0.088 0.000 1.378 57 Y CA -1.138 57.002 58.100 0.068 0.000 1.077 57 Y CB 0.717 39.232 38.460 0.091 0.000 1.361 57 Y HN -0.068 nan 8.280 nan 0.000 0.459 58 D N 0.353 120.618 120.400 -0.226 0.000 2.303 58 D HA -0.217 4.423 4.640 -0.000 0.000 0.190 58 D C 0.964 177.306 176.300 0.070 0.000 1.011 58 D CA 2.115 56.067 54.000 -0.079 0.000 0.860 58 D CB 0.126 40.907 40.800 -0.032 0.000 0.961 58 D HN 0.317 nan 8.370 nan 0.000 0.453 59 R N -0.454 120.112 120.500 0.109 0.000 2.577 59 R HA 0.295 4.635 4.340 -0.000 0.000 0.344 59 R C -0.577 175.815 176.300 0.155 0.000 1.037 59 R CA -0.135 56.008 56.100 0.072 0.000 1.102 59 R CB 0.605 30.830 30.300 -0.125 0.000 1.313 59 R HN 0.061 nan 8.270 nan 0.000 0.561 60 V N 0.222 120.270 119.914 0.223 0.000 2.448 60 V HA 0.710 4.830 4.120 -0.000 0.000 0.295 60 V C 0.481 176.747 176.094 0.288 0.000 1.025 60 V CA -0.967 61.489 62.300 0.260 0.000 0.859 60 V CB 1.898 33.877 31.823 0.260 0.000 0.988 60 V HN 0.287 nan 8.190 nan 0.000 0.431 61 G N 2.548 111.568 108.800 0.366 0.000 2.489 61 G HA2 0.763 4.723 3.960 -0.000 0.000 0.327 61 G HA3 0.763 4.723 3.960 -0.000 0.000 0.327 61 G C -1.704 173.366 174.900 0.282 0.000 1.189 61 G CA -0.565 44.751 45.100 0.361 0.000 0.962 61 G HN 0.574 nan 8.290 nan 0.000 0.486 62 F N 0.436 120.273 119.950 -0.188 0.000 2.578 62 F HA 0.740 5.267 4.527 -0.000 0.000 0.311 62 F C -0.375 175.146 175.800 -0.466 0.000 1.094 62 F CA -0.730 57.142 58.000 -0.213 0.000 0.923 62 F CB 2.160 41.089 39.000 -0.119 0.000 1.230 62 F HN 0.781 nan 8.300 nan 0.000 0.450 63 A N 3.887 126.149 122.820 -0.930 0.000 2.520 63 A HA 0.977 5.297 4.320 -0.000 0.000 0.298 63 A C -1.779 175.235 177.584 -0.949 0.000 1.051 63 A CA -0.114 51.479 52.037 -0.740 0.000 0.690 63 A CB 1.395 20.191 19.000 -0.339 0.000 1.281 63 A HN 1.693 nan 8.150 nan 0.000 0.402 64 A N 0.183 122.522 122.820 -0.801 0.000 2.609 64 A HA 1.012 5.332 4.320 -0.000 0.000 0.291 64 A C -0.546 176.652 177.584 -0.644 0.000 1.096 64 A CA -0.022 51.534 52.037 -0.801 0.000 0.684 64 A CB 1.299 19.693 19.000 -1.009 0.000 1.282 64 A HN 2.608 nan 8.150 nan 0.000 0.412 65 A N -0.339 122.267 122.820 -0.356 0.000 2.475 65 A HA 1.031 5.351 4.320 -0.000 0.000 0.301 65 A C 0.307 177.946 177.584 0.091 0.000 1.059 65 A CA 0.273 52.242 52.037 -0.113 0.000 0.710 65 A CB 1.234 20.204 19.000 -0.050 0.000 1.288 65 A HN 2.896 nan 8.150 nan 0.000 0.408 66 G N 0.508 109.444 108.800 0.226 0.000 2.265 66 G HA2 0.101 4.061 3.960 -0.000 0.000 0.246 66 G HA3 0.101 4.061 3.960 -0.000 0.000 0.246 66 G C -0.543 174.532 174.900 0.293 0.000 1.299 66 G CA -0.327 44.917 45.100 0.240 0.000 1.117 66 G HN 0.845 nan 8.290 nan 0.000 0.485 67 K N 0.560 121.050 120.400 0.151 0.000 2.378 67 K HA 0.385 4.705 4.320 -0.000 0.000 0.288 67 K C 1.301 177.779 176.600 -0.204 0.000 1.057 67 K CA -0.115 56.177 56.287 0.008 0.000 0.971 67 K CB 0.200 32.649 32.500 -0.084 0.000 0.975 67 K HN 0.457 nan 8.250 nan 0.000 0.475 68 F N 5.400 125.074 119.950 -0.460 0.000 2.065 68 F HA -0.344 4.183 4.527 -0.000 0.000 0.298 68 F C 1.710 176.994 175.800 -0.859 0.000 1.112 68 F CA 2.541 59.901 58.000 -1.065 0.000 1.212 68 F CB -0.252 38.456 39.000 -0.486 0.000 0.975 68 F HN 0.822 nan 8.300 nan 0.000 0.476 69 N N -0.439 118.081 118.700 -0.299 0.000 2.205 69 N HA -0.237 4.503 4.740 -0.000 0.000 0.186 69 N C 1.442 176.711 175.510 -0.402 0.000 1.015 69 N CA 1.815 54.682 53.050 -0.305 0.000 0.862 69 N CB -0.670 37.760 38.487 -0.096 0.000 0.986 69 N HN 0.539 nan 8.380 nan 0.000 0.429 70 E N -0.155 119.774 120.200 -0.450 0.000 2.072 70 E HA -0.118 4.231 4.350 -0.000 0.000 0.190 70 E C 1.568 178.104 176.600 -0.107 0.000 0.982 70 E CA 1.171 57.274 56.400 -0.495 0.000 0.803 70 E CB -0.242 28.933 29.700 -0.876 0.000 0.755 70 E HN 0.694 nan 8.360 nan 0.000 0.453 71 F N 1.059 120.966 119.950 -0.073 0.000 2.456 71 F HA 0.109 4.636 4.527 -0.000 0.000 0.298 71 F C 1.571 177.355 175.800 -0.025 0.000 1.104 71 F CA 0.817 58.848 58.000 0.051 0.000 1.435 71 F CB -0.514 38.533 39.000 0.079 0.000 1.078 71 F HN -0.152 nan 8.300 nan 0.000 0.546 72 D N 0.394 120.586 120.400 -0.346 0.000 2.149 72 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 72 D C 2.014 178.226 176.300 -0.147 0.000 0.972 72 D CA 1.117 54.912 54.000 -0.342 0.000 0.835 72 D CB -0.330 39.947 40.800 -0.872 0.000 0.966 72 D HN 0.180 nan 8.370 nan 0.000 0.476 73 N N -0.066 118.581 118.700 -0.089 0.000 2.069 73 N HA -0.123 4.617 4.740 -0.000 0.000 0.191 73 N C 1.978 177.552 175.510 0.107 0.000 1.031 73 N CA 0.840 53.912 53.050 0.037 0.000 0.852 73 N CB -0.150 38.422 38.487 0.142 0.000 1.018 73 N HN 0.305 nan 8.380 nan 0.000 0.423 74 L N 0.740 122.089 121.223 0.209 0.000 2.093 74 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 74 L C 2.701 179.688 176.870 0.196 0.000 1.085 74 L CA 0.737 55.757 54.840 0.300 0.000 0.755 74 L CB -0.353 41.932 42.059 0.378 0.000 0.904 74 L HN 0.173 nan 8.230 nan 0.000 0.435 75 R N 0.546 120.977 120.500 -0.115 0.000 2.073 75 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 75 R C 2.498 178.649 176.300 -0.249 0.000 1.134 75 R CA 1.534 57.272 56.100 -0.604 0.000 0.952 75 R CB -0.073 29.800 30.300 -0.712 0.000 0.850 75 R HN 0.267 nan 8.270 nan 0.000 0.433 76 R N -0.737 119.687 120.500 -0.126 0.000 2.083 76 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 76 R C 2.399 178.686 176.300 -0.021 0.000 1.137 76 R CA 1.437 57.497 56.100 -0.067 0.000 0.951 76 R CB -0.604 29.671 30.300 -0.042 0.000 0.851 76 R HN 0.406 nan 8.270 nan 0.000 0.434 77 G N 0.056 108.865 108.800 0.015 0.000 2.442 77 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 77 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 77 G C 1.476 176.377 174.900 0.003 0.000 1.141 77 G CA 0.893 46.008 45.100 0.025 0.000 0.763 77 G HN 0.469 nan 8.290 nan 0.000 0.554 78 G N 1.090 109.885 108.800 -0.009 0.000 2.421 78 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 78 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 78 G C 1.773 176.691 174.900 0.032 0.000 1.171 78 G CA 0.800 45.856 45.100 -0.073 0.000 0.775 78 G HN 0.433 nan 8.290 nan 0.000 0.543 79 I N 0.377 120.952 120.570 0.008 0.000 2.208 79 I HA -0.225 3.944 4.170 -0.000 0.000 0.245 79 I C 2.841 178.990 176.117 0.053 0.000 1.097 79 I CA 1.509 62.829 61.300 0.034 0.000 1.363 79 I CB -0.206 37.784 38.000 -0.016 0.000 1.051 79 I HN 0.204 nan 8.210 nan 0.000 0.413 80 Q N 1.125 120.946 119.800 0.036 0.000 2.030 80 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 80 Q C 2.112 178.133 176.000 0.035 0.000 0.986 80 Q CA 2.118 57.939 55.803 0.030 0.000 0.843 80 Q CB -0.677 28.078 28.738 0.028 0.000 0.904 80 Q HN 0.486 nan 8.270 nan 0.000 0.420 81 F N 0.235 120.136 119.950 -0.082 0.000 2.095 81 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 81 F C 1.935 177.667 175.800 -0.112 0.000 1.104 81 F CA 1.878 59.816 58.000 -0.103 0.000 1.232 81 F CB -0.684 38.218 39.000 -0.164 0.000 0.987 81 F HN 0.173 nan 8.300 nan 0.000 0.475 82 A N 0.082 122.920 122.820 0.031 0.000 1.858 82 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 82 A C 2.020 179.437 177.584 -0.279 0.000 1.190 82 A CA 1.993 53.914 52.037 -0.193 0.000 0.617 82 A CB -1.115 17.851 19.000 -0.057 0.000 0.827 82 A HN 0.460 nan 8.150 nan 0.000 0.443 83 D N -0.615 119.786 120.400 0.002 0.000 2.117 83 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 83 D C 2.035 178.349 176.300 0.023 0.000 0.987 83 D CA 1.849 55.923 54.000 0.123 0.000 0.829 83 D CB -0.687 40.181 40.800 0.113 0.000 0.961 83 D HN 0.395 nan 8.370 nan 0.000 0.460 84 T N 1.076 115.583 114.554 -0.079 0.000 2.708 84 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 84 T C 1.970 176.599 174.700 -0.118 0.000 1.037 84 T CA 0.781 62.829 62.100 -0.087 0.000 1.146 84 T CB 0.131 68.910 68.868 -0.148 0.000 0.865 84 T HN 0.014 nan 8.240 nan 0.000 0.435 85 R N 0.667 120.993 120.500 -0.290 0.000 2.070 85 R HA -0.020 4.320 4.340 -0.000 0.000 0.233 85 R C 2.834 179.110 176.300 -0.040 0.000 1.137 85 R CA 1.707 57.681 56.100 -0.209 0.000 0.945 85 R CB -1.338 28.719 30.300 -0.405 0.000 0.845 85 R HN 0.504 nan 8.270 nan 0.000 0.430 86 G N -0.513 108.230 108.800 -0.094 0.000 2.442 86 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.219 86 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.219 86 G C 1.454 176.429 174.900 0.126 0.000 1.141 86 G CA 0.836 45.972 45.100 0.060 0.000 0.763 86 G HN 0.389 nan 8.290 nan 0.000 0.554 87 Y N 1.749 122.045 120.300 -0.007 0.000 2.184 87 Y HA 0.202 4.752 4.550 -0.000 0.000 0.290 87 Y C 2.880 178.715 175.900 -0.108 0.000 1.129 87 Y CA 1.032 59.113 58.100 -0.032 0.000 1.144 87 Y CB -0.379 38.058 38.460 -0.039 0.000 0.995 87 Y HN 0.226 nan 8.280 nan 0.000 0.513 88 A N -1.158 121.531 122.820 -0.218 0.000 2.019 88 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 88 A C 1.045 178.171 177.584 -0.763 0.000 1.164 88 A CA 1.730 53.458 52.037 -0.515 0.000 0.644 88 A CB -0.691 17.989 19.000 -0.534 0.000 0.805 88 A HN 0.593 nan 8.150 nan 0.000 0.449 89 Y N -1.944 118.272 120.300 -0.139 0.000 2.797 89 Y HA 0.501 5.051 4.550 -0.000 0.000 0.120 89 Y C 0.364 176.211 175.900 -0.088 0.000 0.876 89 Y CA -0.167 57.868 58.100 -0.107 0.000 1.835 89 Y CB 0.102 38.511 38.460 -0.085 0.000 1.190 89 Y HN 0.236 nan 8.280 nan 0.000 0.295 90 D N -1.754 118.731 120.400 0.142 0.000 2.583 90 D HA 0.340 4.980 4.640 -0.000 0.000 0.248 90 D C 0.271 176.649 176.300 0.130 0.000 1.209 90 D CA -0.532 53.521 54.000 0.087 0.000 0.848 90 D CB 1.403 42.240 40.800 0.062 0.000 1.431 90 D HN 0.121 nan 8.370 nan 0.000 0.436 91 R N 0.572 121.178 120.500 0.177 0.000 2.083 91 R HA -0.065 4.275 4.340 -0.000 0.000 0.237 91 R C 1.606 178.089 176.300 0.304 0.000 1.137 91 R CA 1.017 57.314 56.100 0.327 0.000 0.951 91 R CB -0.190 30.284 30.300 0.290 0.000 0.851 91 R HN 0.333 nan 8.270 nan 0.000 0.434 92 R N 0.738 121.342 120.500 0.172 0.000 2.357 92 R HA -0.061 4.279 4.340 -0.000 0.000 0.202 92 R C 0.804 177.163 176.300 0.099 0.000 1.047 92 R CA 0.642 56.811 56.100 0.114 0.000 1.034 92 R CB 0.025 30.295 30.300 -0.050 0.000 0.875 92 R HN 0.324 nan 8.270 nan 0.000 0.473 93 D N -0.132 120.314 120.400 0.076 0.000 2.350 93 D HA 0.005 4.645 4.640 -0.000 0.000 0.213 93 D C 0.072 176.370 176.300 -0.003 0.000 1.031 93 D CA 0.416 54.426 54.000 0.017 0.000 0.861 93 D CB 0.568 41.355 40.800 -0.021 0.000 0.926 93 D HN -0.054 nan 8.370 nan 0.000 0.520 94 V N 1.646 121.563 119.914 0.006 0.000 2.546 94 V HA 0.274 4.393 4.120 -0.000 0.000 0.284 94 V C 0.698 176.825 176.094 0.056 0.000 1.050 94 V CA -0.018 62.237 62.300 -0.075 0.000 0.981 94 V CB 1.433 32.997 31.823 -0.433 0.000 0.990 94 V HN 0.156 nan 8.190 nan 0.000 0.474 95 T N 0.845 115.429 114.554 0.050 0.000 2.883 95 T HA 0.533 4.883 4.350 -0.000 0.000 0.301 95 T C 1.064 175.798 174.700 0.057 0.000 1.158 95 T CA 0.004 62.152 62.100 0.080 0.000 1.007 95 T CB 1.756 70.662 68.868 0.064 0.000 1.186 95 T HN 0.681 nan 8.240 nan 0.000 0.499 96 G N 0.484 109.337 108.800 0.087 0.000 2.442 96 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 96 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 96 G C 1.393 176.192 174.900 -0.169 0.000 1.141 96 G CA 0.854 45.998 45.100 0.073 0.000 0.763 96 G HN 0.877 nan 8.290 nan 0.000 0.554 97 R N 0.184 120.564 120.500 -0.200 0.000 2.073 97 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 97 R C 2.716 178.839 176.300 -0.296 0.000 1.134 97 R CA 1.763 57.612 56.100 -0.417 0.000 0.952 97 R CB -0.318 29.891 30.300 -0.152 0.000 0.850 97 R HN 0.475 nan 8.270 nan 0.000 0.433 98 Q N 0.223 119.935 119.800 -0.147 0.000 2.084 98 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 98 Q C 2.331 178.182 176.000 -0.249 0.000 0.978 98 Q CA 1.609 57.341 55.803 -0.119 0.000 0.844 98 Q CB -0.152 28.608 28.738 0.038 0.000 0.898 98 Q HN 0.369 nan 8.270 nan 0.000 0.426 99 L N 0.310 121.413 121.223 -0.199 0.000 2.046 99 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 99 L C 2.548 179.278 176.870 -0.233 0.000 1.077 99 L CA 1.063 55.730 54.840 -0.289 0.000 0.747 99 L CB -0.579 41.451 42.059 -0.048 0.000 0.896 99 L HN 0.216 nan 8.230 nan 0.000 0.432 100 A N -0.050 122.668 122.820 -0.170 0.000 1.877 100 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 100 A C 2.168 179.671 177.584 -0.135 0.000 1.186 100 A CA 2.034 54.005 52.037 -0.111 0.000 0.620 100 A CB -0.754 17.981 19.000 -0.442 0.000 0.822 100 A HN 0.460 nan 8.150 nan 0.000 0.443 101 N N 0.334 118.894 118.700 -0.233 0.000 2.104 101 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 101 N C 1.692 177.071 175.510 -0.219 0.000 1.024 101 N CA 1.874 54.809 53.050 -0.192 0.000 0.853 101 N CB -0.365 38.010 38.487 -0.187 0.000 1.008 101 N HN 0.226 nan 8.380 nan 0.000 0.424 102 V N 0.366 120.051 119.914 -0.381 0.000 2.358 102 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 102 V C 1.887 177.784 176.094 -0.329 0.000 1.047 102 V CA 1.346 63.340 62.300 -0.510 0.000 1.035 102 V CB -0.828 30.354 31.823 -1.068 0.000 0.658 102 V HN 0.230 nan 8.190 nan 0.000 0.452 103 Y N 0.825 121.007 120.300 -0.196 0.000 2.181 103 Y HA -0.152 4.398 4.550 -0.000 0.000 0.288 103 Y C 2.548 178.395 175.900 -0.089 0.000 1.146 103 Y CA 1.009 59.049 58.100 -0.100 0.000 1.164 103 Y CB -1.172 37.266 38.460 -0.037 0.000 0.982 103 Y HN 0.181 nan 8.280 nan 0.000 0.515 104 A N -0.194 122.660 122.820 0.057 0.000 1.865 104 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 104 A C 2.254 179.823 177.584 -0.025 0.000 1.191 104 A CA 2.121 54.155 52.037 -0.005 0.000 0.623 104 A CB -0.944 18.034 19.000 -0.038 0.000 0.826 104 A HN 0.537 nan 8.150 nan 0.000 0.444 105 Q N -1.052 118.717 119.800 -0.052 0.000 2.124 105 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 105 Q C 2.066 178.045 176.000 -0.035 0.000 0.977 105 Q CA 2.004 57.777 55.803 -0.050 0.000 0.850 105 Q CB -0.230 28.462 28.738 -0.076 0.000 0.901 105 Q HN 0.663 nan 8.270 nan 0.000 0.429 106 T N 1.343 115.875 114.554 -0.038 0.000 2.701 106 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 106 T C 1.856 176.542 174.700 -0.022 0.000 1.040 106 T CA 1.117 63.199 62.100 -0.030 0.000 1.147 106 T CB -0.234 68.627 68.868 -0.012 0.000 0.865 106 T HN 0.226 nan 8.240 nan 0.000 0.426 107 L N 0.746 121.977 121.223 0.013 0.000 2.083 107 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 107 L C 2.994 179.900 176.870 0.060 0.000 1.083 107 L CA 1.234 56.086 54.840 0.020 0.000 0.752 107 L CB -0.943 41.142 42.059 0.044 0.000 0.899 107 L HN 0.383 nan 8.230 nan 0.000 0.433 108 G N -0.849 107.970 108.800 0.032 0.000 2.440 108 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 108 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 108 G C 1.565 176.530 174.900 0.108 0.000 1.154 108 G CA 1.430 46.566 45.100 0.061 0.000 0.767 108 G HN 0.294 nan 8.290 nan 0.000 0.552 109 T N 1.216 115.799 114.554 0.049 0.000 2.737 109 T HA -0.008 4.342 4.350 -0.000 0.000 0.265 109 T C 2.404 177.125 174.700 0.035 0.000 1.038 109 T CA 0.935 63.056 62.100 0.034 0.000 1.144 109 T CB -0.144 68.723 68.868 -0.002 0.000 0.866 109 T HN 0.251 nan 8.240 nan 0.000 0.434 110 I N 0.426 121.000 120.570 0.006 0.000 2.127 110 I HA -0.172 3.998 4.170 -0.000 0.000 0.241 110 I C 2.154 178.319 176.117 0.080 0.000 1.075 110 I CA 1.484 62.769 61.300 -0.025 0.000 1.334 110 I CB -0.455 37.427 38.000 -0.196 0.000 1.040 110 I HN 0.140 nan 8.210 nan 0.000 0.405 111 F N 1.523 121.486 119.950 0.022 0.000 2.192 111 F HA -0.278 4.249 4.527 -0.000 0.000 0.301 111 F C 2.400 178.235 175.800 0.057 0.000 1.079 111 F CA 2.029 60.077 58.000 0.079 0.000 1.303 111 F CB -0.387 38.678 39.000 0.109 0.000 1.024 111 F HN -0.015 nan 8.300 nan 0.000 0.494 112 T N -0.616 113.983 114.554 0.076 0.000 2.837 112 T HA -0.053 4.297 4.350 -0.000 0.000 0.248 112 T C 1.502 176.175 174.700 -0.044 0.000 1.033 112 T CA 1.393 63.491 62.100 -0.003 0.000 1.150 112 T CB -0.104 68.808 68.868 0.072 0.000 0.865 112 T HN 0.282 nan 8.240 nan 0.000 0.425 113 E N 0.515 120.706 120.200 -0.014 0.000 2.481 113 E HA 0.164 4.514 4.350 -0.000 0.000 0.198 113 E C 0.539 177.129 176.600 -0.017 0.000 1.027 113 E CA -0.026 56.364 56.400 -0.017 0.000 0.900 113 E CB 0.454 30.151 29.700 -0.005 0.000 0.993 113 E HN 0.466 nan 8.360 nan 0.000 0.482 114 Q N 0.034 119.824 119.800 -0.015 0.000 2.221 114 Q HA 0.364 4.704 4.340 -0.000 0.000 0.242 114 Q C 0.947 176.945 176.000 -0.003 0.000 0.940 114 Q CA -0.147 55.659 55.803 0.006 0.000 0.896 114 Q CB 1.566 30.326 28.738 0.036 0.000 1.226 114 Q HN 0.089 nan 8.270 nan 0.000 0.463 115 A N 2.638 125.466 122.820 0.013 0.000 1.884 115 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 115 A C 0.831 178.414 177.584 -0.002 0.000 1.197 115 A CA 1.722 53.761 52.037 0.003 0.000 0.637 115 A CB -0.005 19.003 19.000 0.015 0.000 0.827 115 A HN 0.588 nan 8.150 nan 0.000 0.450 116 K N -0.429 119.991 120.400 0.033 0.000 2.316 116 K HA 0.504 4.824 4.320 -0.000 0.000 0.251 116 K C -3.136 173.526 176.600 0.103 0.000 0.934 116 K CA -2.435 53.874 56.287 0.037 0.000 0.802 116 K CB 1.739 34.261 32.500 0.037 0.000 1.171 116 K HN -0.022 nan 8.250 nan 0.000 0.426 117 P HA 0.039 nan 4.420 nan 0.000 0.272 117 P C -1.234 176.266 177.300 0.334 0.000 1.240 117 P CA -0.200 63.032 63.100 0.220 0.000 0.791 117 P CB 0.246 32.079 31.700 0.222 0.000 0.978 118 Y N 0.863 121.264 120.300 0.169 0.000 2.393 118 Y HA 0.092 4.642 4.550 -0.000 0.000 0.338 118 Y C 1.004 176.986 175.900 0.136 0.000 1.029 118 Y CA -0.175 58.006 58.100 0.135 0.000 1.239 118 Y CB 0.011 38.561 38.460 0.151 0.000 1.170 118 Y HN 0.371 nan 8.280 nan 0.000 0.515 119 E N 3.774 124.043 120.200 0.115 0.000 2.148 119 E HA 0.292 4.641 4.350 -0.000 0.000 0.308 119 E C -0.648 176.031 176.600 0.132 0.000 1.278 119 E CA -0.275 56.171 56.400 0.076 0.000 1.368 119 E CB -0.096 29.610 29.700 0.011 0.000 1.229 119 E HN 0.387 nan 8.360 nan 0.000 0.494 120 V N -1.661 118.384 119.914 0.218 0.000 3.159 120 V HA 0.597 4.717 4.120 -0.000 0.000 0.308 120 V C -0.933 175.267 176.094 0.178 0.000 1.190 120 V CA -1.073 61.356 62.300 0.214 0.000 1.037 120 V CB 2.480 34.471 31.823 0.280 0.000 1.060 120 V HN 0.275 nan 8.190 nan 0.000 0.437 121 E N 1.299 121.543 120.200 0.073 0.000 2.278 121 E HA 0.691 5.041 4.350 -0.000 0.000 0.272 121 E C -1.832 174.687 176.600 -0.135 0.000 0.890 121 E CA -0.680 55.721 56.400 0.002 0.000 0.770 121 E CB 2.084 31.796 29.700 0.019 0.000 1.212 121 E HN 0.838 nan 8.360 nan 0.000 0.415 122 L N 2.471 123.581 121.223 -0.188 0.000 2.319 122 L HA 0.716 5.056 4.340 -0.000 0.000 0.267 122 L C -0.648 176.053 176.870 -0.282 0.000 1.011 122 L CA -1.224 53.390 54.840 -0.376 0.000 0.818 122 L CB 1.993 43.754 42.059 -0.496 0.000 1.316 122 L HN 0.575 nan 8.230 nan 0.000 0.432 123 C N 2.173 121.256 119.300 -0.362 0.000 2.446 123 C HA 0.753 5.213 4.460 -0.000 0.000 0.329 123 C C -0.563 174.399 174.990 -0.046 0.000 1.166 123 C CA -0.346 58.601 59.018 -0.119 0.000 1.341 123 C CB 1.034 28.770 27.740 -0.008 0.000 1.970 123 C HN 0.553 nan 8.230 nan 0.000 0.452 124 V N 5.727 125.724 119.914 0.139 0.000 2.417 124 V HA 0.848 4.968 4.120 -0.000 0.000 0.291 124 V C 0.524 176.834 176.094 0.361 0.000 1.024 124 V CA 0.038 62.499 62.300 0.270 0.000 0.861 124 V CB 1.402 33.397 31.823 0.286 0.000 0.985 124 V HN 1.168 nan 8.190 nan 0.000 0.436 125 A N 4.159 127.218 122.820 0.399 0.000 2.413 125 A HA 0.928 5.248 4.320 -0.000 0.000 0.307 125 A C -0.735 177.028 177.584 0.298 0.000 1.087 125 A CA -0.626 51.611 52.037 0.333 0.000 0.750 125 A CB 1.857 21.047 19.000 0.318 0.000 1.296 125 A HN 0.839 nan 8.150 nan 0.000 0.423 126 E N 0.460 120.786 120.200 0.210 0.000 2.308 126 E HA 0.579 4.929 4.350 -0.000 0.000 0.275 126 E C -1.248 175.405 176.600 0.088 0.000 0.890 126 E CA -0.713 55.786 56.400 0.164 0.000 0.754 126 E CB 2.134 31.938 29.700 0.174 0.000 1.207 126 E HN 0.933 nan 8.360 nan 0.000 0.426 127 V N 0.460 120.406 119.914 0.054 0.000 3.103 127 V HA 0.943 5.063 4.120 -0.000 0.000 0.318 127 V C 0.279 176.353 176.094 -0.032 0.000 1.114 127 V CA -0.471 61.834 62.300 0.010 0.000 1.020 127 V CB 1.164 32.994 31.823 0.013 0.000 1.085 127 V HN 0.859 nan 8.190 nan 0.000 0.446 128 A N 0.670 123.476 122.820 -0.024 0.000 2.386 128 A HA 0.380 4.700 4.320 -0.000 0.000 0.246 128 A C 0.366 177.928 177.584 -0.036 0.000 1.089 128 A CA -0.194 51.836 52.037 -0.013 0.000 0.790 128 A CB -0.404 18.606 19.000 0.016 0.000 1.042 128 A HN 1.004 nan 8.150 nan 0.000 0.497 129 H N -0.854 118.261 119.070 0.076 0.000 2.607 129 H HA 0.104 4.660 4.556 -0.000 0.000 0.367 129 H C -0.443 174.954 175.328 0.115 0.000 1.181 129 H CA 0.374 56.486 56.048 0.108 0.000 1.402 129 H CB 0.416 30.238 29.762 0.099 0.000 1.474 129 H HN 0.656 nan 8.280 nan 0.000 0.596 130 Y N 0.562 120.955 120.300 0.156 0.000 2.895 130 Y HA -0.036 4.513 4.550 -0.000 0.000 0.334 130 Y C 1.492 177.439 175.900 0.078 0.000 1.261 130 Y CA 1.464 59.619 58.100 0.091 0.000 1.560 130 Y CB -0.086 38.420 38.460 0.078 0.000 1.253 130 Y HN 0.966 nan 8.280 nan 0.000 0.582 131 G N 3.580 111.962 108.800 -0.696 0.000 2.220 131 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.269 131 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.269 131 G C 0.378 175.166 174.900 -0.186 0.000 0.977 131 G CA 0.509 45.304 45.100 -0.508 0.000 0.634 131 G HN 0.760 nan 8.290 nan 0.000 0.539 132 E N 0.150 120.305 120.200 -0.076 0.000 2.342 132 E HA 0.568 4.917 4.350 -0.000 0.000 0.257 132 E C -0.203 176.383 176.600 -0.023 0.000 1.150 132 E CA 0.184 56.580 56.400 -0.006 0.000 0.926 132 E CB 0.818 30.570 29.700 0.086 0.000 1.074 132 E HN 0.114 nan 8.360 nan 0.000 0.449 133 T N 2.414 116.962 114.554 -0.009 0.000 2.892 133 T HA 0.387 4.737 4.350 -0.000 0.000 0.311 133 T C -1.328 173.371 174.700 -0.002 0.000 1.033 133 T CA -0.609 61.481 62.100 -0.017 0.000 0.991 133 T CB 0.232 69.085 68.868 -0.025 0.000 0.981 133 T HN 0.435 nan 8.240 nan 0.000 0.457 134 K N 3.345 123.744 120.400 -0.002 0.000 2.546 134 K HA 0.464 4.784 4.320 -0.000 0.000 0.264 134 K C -0.860 175.733 176.600 -0.012 0.000 0.937 134 K CA -1.000 55.289 56.287 0.003 0.000 0.833 134 K CB 1.884 34.400 32.500 0.027 0.000 1.378 134 K HN 0.527 nan 8.250 nan 0.000 0.432 135 R N 3.525 124.014 120.500 -0.018 0.000 2.389 135 R HA 0.229 4.569 4.340 -0.000 0.000 0.295 135 R C -2.197 174.079 176.300 -0.040 0.000 1.075 135 R CA -1.256 54.823 56.100 -0.035 0.000 1.005 135 R CB 0.465 30.739 30.300 -0.044 0.000 0.987 135 R HN 0.389 nan 8.270 nan 0.000 0.452 136 P HA -0.062 nan 4.420 nan 0.000 0.267 136 P C -1.177 176.077 177.300 -0.076 0.000 1.201 136 P CA 0.460 63.532 63.100 -0.047 0.000 0.775 136 P CB 0.537 32.204 31.700 -0.054 0.000 0.854 137 E N 1.073 121.239 120.200 -0.056 0.000 2.248 137 E HA 0.555 4.905 4.350 -0.000 0.000 0.267 137 E C -0.916 175.584 176.600 -0.166 0.000 0.877 137 E CA -0.633 55.681 56.400 -0.144 0.000 0.759 137 E CB 1.446 31.133 29.700 -0.022 0.000 1.182 137 E HN 0.274 nan 8.360 nan 0.000 0.418 138 L N 2.919 123.914 121.223 -0.379 0.000 2.408 138 L HA 0.548 4.888 4.340 -0.000 0.000 0.268 138 L C -1.340 175.253 176.870 -0.463 0.000 0.986 138 L CA -0.888 53.799 54.840 -0.254 0.000 0.820 138 L CB 1.100 43.040 42.059 -0.198 0.000 1.303 138 L HN 0.539 nan 8.230 nan 0.000 0.411 139 Y N 1.312 121.608 120.300 -0.008 0.000 2.462 139 Y HA 0.616 5.166 4.550 -0.000 0.000 0.346 139 Y C -0.276 175.604 175.900 -0.032 0.000 0.976 139 Y CA -0.749 57.340 58.100 -0.019 0.000 1.044 139 Y CB 2.365 40.830 38.460 0.010 0.000 1.230 139 Y HN 0.433 nan 8.280 nan 0.000 0.455 140 R N 2.771 123.328 120.500 0.095 0.000 2.439 140 R HA 0.724 5.064 4.340 -0.000 0.000 0.310 140 R C -2.083 174.219 176.300 0.003 0.000 0.955 140 R CA -0.623 55.485 56.100 0.013 0.000 0.853 140 R CB 0.749 31.031 30.300 -0.029 0.000 1.171 140 R HN 0.668 nan 8.270 nan 0.000 0.449 141 I N 3.095 123.646 120.570 -0.032 0.000 2.433 141 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 141 I C 0.391 176.458 176.117 -0.083 0.000 1.001 141 I CA -0.397 60.874 61.300 -0.048 0.000 1.119 141 I CB 2.109 40.099 38.000 -0.018 0.000 1.289 141 I HN 0.657 nan 8.210 nan 0.000 0.438 142 T N 1.154 115.627 114.554 -0.135 0.000 2.948 142 T HA 0.347 4.696 4.350 -0.000 0.000 0.285 142 T C 1.148 175.713 174.700 -0.225 0.000 1.019 142 T CA -0.467 61.517 62.100 -0.194 0.000 1.013 142 T CB 0.700 69.353 68.868 -0.359 0.000 1.117 142 T HN 0.608 nan 8.240 nan 0.000 0.533 143 Y N 0.633 120.907 120.300 -0.044 0.000 2.348 143 Y HA -0.131 4.419 4.550 -0.000 0.000 0.285 143 Y C 1.552 177.365 175.900 -0.146 0.000 1.173 143 Y CA 1.591 59.689 58.100 -0.004 0.000 1.263 143 Y CB -0.973 37.530 38.460 0.072 0.000 0.974 143 Y HN 0.700 nan 8.280 nan 0.000 0.547 144 D N -0.810 119.114 120.400 -0.794 0.000 2.369 144 D HA 0.177 4.817 4.640 -0.000 0.000 0.211 144 D C 1.666 177.713 176.300 -0.421 0.000 1.077 144 D CA 0.525 53.967 54.000 -0.930 0.000 0.842 144 D CB 0.086 40.066 40.800 -1.366 0.000 0.947 144 D HN 0.543 nan 8.370 nan 0.000 0.509 145 G N 0.147 108.786 108.800 -0.269 0.000 2.144 145 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 145 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 145 G C 0.132 174.944 174.900 -0.147 0.000 0.988 145 G CA 0.111 45.126 45.100 -0.142 0.000 0.659 145 G HN 0.369 nan 8.290 nan 0.000 0.522 146 S N -0.099 115.473 115.700 -0.213 0.000 2.565 146 S HA 0.686 5.155 4.470 -0.000 0.000 0.276 146 S C 0.222 174.758 174.600 -0.107 0.000 1.326 146 S CA 0.075 58.177 58.200 -0.164 0.000 1.045 146 S CB 1.931 65.005 63.200 -0.210 0.000 0.918 146 S HN 0.740 nan 8.310 nan 0.000 0.505 147 I N 1.275 121.808 120.570 -0.063 0.000 2.828 147 I HA 0.799 4.969 4.170 -0.000 0.000 0.302 147 I C -1.194 174.926 176.117 0.004 0.000 1.101 147 I CA -0.704 60.587 61.300 -0.014 0.000 1.031 147 I CB 1.745 39.749 38.000 0.006 0.000 1.231 147 I HN 0.724 nan 8.210 nan 0.000 0.427 148 A N 4.535 127.378 122.820 0.038 0.000 2.555 148 A HA 0.518 4.838 4.320 -0.000 0.000 0.297 148 A C -2.120 175.458 177.584 -0.010 0.000 1.060 148 A CA -0.701 51.340 52.037 0.007 0.000 0.710 148 A CB 1.215 20.190 19.000 -0.041 0.000 1.282 148 A HN 0.675 nan 8.150 nan 0.000 0.399 149 D N 2.054 122.402 120.400 -0.087 0.000 2.303 149 D HA 0.493 5.133 4.640 -0.000 0.000 0.236 149 D C -0.572 175.556 176.300 -0.287 0.000 1.068 149 D CA -0.350 53.465 54.000 -0.308 0.000 0.830 149 D CB 1.234 41.723 40.800 -0.519 0.000 1.109 149 D HN 0.273 nan 8.370 nan 0.000 0.496 150 E N 2.680 122.691 120.200 -0.314 0.000 2.266 150 E HA 0.244 4.594 4.350 -0.000 0.000 0.277 150 E C -1.653 174.719 176.600 -0.381 0.000 1.018 150 E CA -2.169 54.034 56.400 -0.327 0.000 0.840 150 E CB 1.324 30.817 29.700 -0.345 0.000 1.082 150 E HN 0.275 nan 8.360 nan 0.000 0.395 151 P HA 0.050 nan 4.420 nan 0.000 0.224 151 P C 0.315 177.152 177.300 -0.770 0.000 1.157 151 P CA 1.097 63.857 63.100 -0.567 0.000 0.799 151 P CB 0.372 31.720 31.700 -0.585 0.000 0.809 152 H N -2.859 115.989 119.070 -0.371 0.000 2.573 152 H HA 0.328 4.884 4.556 -0.000 0.000 0.236 152 H C 0.240 175.268 175.328 -0.501 0.000 0.907 152 H CA -0.015 55.780 56.048 -0.422 0.000 1.058 152 H CB 0.401 29.890 29.762 -0.455 0.000 1.417 152 H HN 0.054 nan 8.280 nan 0.000 0.425 153 F N -1.348 118.423 119.950 -0.298 0.000 2.713 153 F HA 0.680 5.207 4.527 -0.000 0.000 0.311 153 F C -1.891 173.806 175.800 -0.172 0.000 1.141 153 F CA -1.584 56.249 58.000 -0.279 0.000 0.939 153 F CB 1.065 39.848 39.000 -0.362 0.000 1.325 153 F HN -0.266 nan 8.300 nan 0.000 0.453 154 V N 1.815 121.810 119.914 0.134 0.000 2.789 154 V HA 0.800 4.920 4.120 -0.000 0.000 0.311 154 V C -1.094 175.076 176.094 0.127 0.000 1.073 154 V CA -0.860 61.489 62.300 0.081 0.000 0.921 154 V CB 1.978 33.800 31.823 -0.001 0.000 1.009 154 V HN 0.835 nan 8.190 nan 0.000 0.426 155 V N 5.045 125.022 119.914 0.106 0.000 2.709 155 V HA 0.679 4.799 4.120 -0.000 0.000 0.308 155 V C -0.456 175.658 176.094 0.033 0.000 1.062 155 V CA -0.401 61.939 62.300 0.067 0.000 0.901 155 V CB 1.892 33.758 31.823 0.072 0.000 1.003 155 V HN 0.912 nan 8.190 nan 0.000 0.425 156 M N 2.603 122.212 119.600 0.014 0.000 2.484 156 M HA 0.817 5.297 4.480 -0.000 0.000 0.289 156 M C 0.033 176.336 176.300 0.004 0.000 1.206 156 M CA -0.419 54.882 55.300 0.002 0.000 0.892 156 M CB 2.504 35.085 32.600 -0.033 0.000 1.712 156 M HN 0.981 nan 8.290 nan 0.000 0.462 157 G N 0.776 109.587 108.800 0.018 0.000 2.777 157 G HA2 0.375 4.335 3.960 -0.000 0.000 0.686 157 G HA3 0.375 4.335 3.960 -0.000 0.000 0.686 157 G C 0.070 174.987 174.900 0.027 0.000 1.177 157 G CA -0.105 45.011 45.100 0.026 0.000 0.775 157 G HN 1.712 nan 8.290 nan 0.000 0.613 158 G N 0.538 109.357 108.800 0.032 0.000 2.566 158 G HA2 0.244 4.204 3.960 -0.000 0.000 0.280 158 G HA3 0.244 4.204 3.960 -0.000 0.000 0.280 158 G C 0.815 175.730 174.900 0.024 0.000 1.225 158 G CA 1.311 46.426 45.100 0.026 0.000 0.966 158 G HN 2.813 nan 8.290 nan 0.000 0.560 159 T N -1.760 112.805 114.554 0.019 0.000 2.782 159 T HA 0.542 4.892 4.350 -0.000 0.000 0.298 159 T C 1.554 176.263 174.700 0.016 0.000 0.944 159 T CA 0.832 62.942 62.100 0.018 0.000 1.001 159 T CB 0.916 69.792 68.868 0.013 0.000 0.932 159 T HN 1.542 nan 8.240 nan 0.000 0.524 160 T N 1.055 115.622 114.554 0.021 0.000 2.852 160 T HA -0.037 4.313 4.350 -0.000 0.000 0.256 160 T C 1.531 176.243 174.700 0.021 0.000 1.038 160 T CA 0.483 62.597 62.100 0.023 0.000 1.141 160 T CB -0.419 68.469 68.868 0.032 0.000 0.869 160 T HN 0.629 nan 8.240 nan 0.000 0.439 161 E N 2.131 122.345 120.200 0.023 0.000 2.086 161 E HA -0.161 4.188 4.350 -0.000 0.000 0.205 161 E C -0.452 176.155 176.600 0.011 0.000 1.027 161 E CA 1.867 58.280 56.400 0.022 0.000 0.830 161 E CB -1.428 28.284 29.700 0.020 0.000 0.751 161 E HN 0.451 nan 8.360 nan 0.000 0.456 162 P HA -0.151 nan 4.420 nan 0.000 0.218 162 P C 1.300 178.588 177.300 -0.019 0.000 1.146 162 P CA 1.346 64.443 63.100 -0.005 0.000 0.813 162 P CB -0.091 31.607 31.700 -0.004 0.000 0.778 163 I N -2.145 118.413 120.570 -0.021 0.000 2.867 163 I HA 0.018 4.188 4.170 -0.000 0.000 0.265 163 I C 2.268 178.338 176.117 -0.079 0.000 1.162 163 I CA 0.638 61.909 61.300 -0.048 0.000 1.471 163 I CB -0.784 37.195 38.000 -0.036 0.000 1.123 163 I HN -0.151 nan 8.210 nan 0.000 0.440 164 A N 1.988 124.790 122.820 -0.030 0.000 1.841 164 A HA -0.180 4.140 4.320 -0.000 0.000 0.214 164 A C 2.108 179.675 177.584 -0.028 0.000 1.195 164 A CA 1.763 53.802 52.037 0.003 0.000 0.611 164 A CB -0.717 18.336 19.000 0.088 0.000 0.835 164 A HN 0.378 nan 8.150 nan 0.000 0.443 165 N N 0.586 119.284 118.700 -0.004 0.000 2.069 165 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 165 N C 1.950 177.435 175.510 -0.042 0.000 1.031 165 N CA 1.653 54.701 53.050 -0.003 0.000 0.852 165 N CB -0.630 37.859 38.487 0.004 0.000 1.018 165 N HN 0.475 nan 8.380 nan 0.000 0.423 166 A N 1.047 123.830 122.820 -0.063 0.000 1.940 166 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 166 A C 2.250 179.760 177.584 -0.123 0.000 1.176 166 A CA 1.114 53.105 52.037 -0.076 0.000 0.631 166 A CB -0.576 18.382 19.000 -0.070 0.000 0.814 166 A HN 0.193 nan 8.150 nan 0.000 0.446 167 L N -0.413 120.674 121.223 -0.227 0.000 2.095 167 L HA 0.013 4.353 4.340 -0.000 0.000 0.204 167 L C 2.285 178.939 176.870 -0.360 0.000 1.080 167 L CA 2.201 56.798 54.840 -0.406 0.000 0.759 167 L CB -0.544 41.040 42.059 -0.792 0.000 0.914 167 L HN 0.473 nan 8.230 nan 0.000 0.439 168 K N -0.479 119.784 120.400 -0.228 0.000 2.113 168 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 168 K C 1.807 178.444 176.600 0.062 0.000 1.047 168 K CA 2.033 58.361 56.287 0.069 0.000 0.928 168 K CB 0.010 32.592 32.500 0.136 0.000 0.716 168 K HN 0.459 nan 8.250 nan 0.000 0.446 169 E N -0.692 119.510 120.200 0.003 0.000 2.190 169 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 169 E C 1.919 178.517 176.600 -0.003 0.000 0.978 169 E CA 0.520 56.923 56.400 0.006 0.000 0.839 169 E CB 0.269 29.965 29.700 -0.007 0.000 0.787 169 E HN 0.218 nan 8.360 nan 0.000 0.473 170 S N -0.007 115.679 115.700 -0.024 0.000 2.345 170 S HA -0.138 4.331 4.470 -0.000 0.000 0.219 170 S C 0.670 175.277 174.600 0.011 0.000 1.031 170 S CA 0.315 58.502 58.200 -0.023 0.000 0.984 170 S CB -0.261 62.908 63.200 -0.052 0.000 0.874 170 S HN 0.264 nan 8.310 nan 0.000 0.451 171 Y N 2.079 122.317 120.300 -0.103 0.000 2.788 171 Y HA 0.324 4.874 4.550 -0.000 0.000 0.341 171 Y C -0.121 175.762 175.900 -0.029 0.000 1.258 171 Y CA 0.187 58.257 58.100 -0.051 0.000 1.503 171 Y CB 0.200 38.665 38.460 0.008 0.000 1.325 171 Y HN 0.329 nan 8.280 nan 0.000 0.614 172 A N 6.141 128.423 122.820 -0.897 0.000 2.485 172 A HA 0.362 4.682 4.320 -0.000 0.000 0.285 172 A C -0.820 176.178 177.584 -0.976 0.000 1.045 172 A CA -0.749 50.859 52.037 -0.716 0.000 0.792 172 A CB 0.379 19.188 19.000 -0.318 0.000 1.307 172 A HN 0.793 nan 8.150 nan 0.000 0.406 173 E N 1.891 121.618 120.200 -0.789 0.000 2.409 173 E HA 0.307 4.657 4.350 -0.000 0.000 0.257 173 E C 0.031 176.553 176.600 -0.130 0.000 1.150 173 E CA 0.136 56.356 56.400 -0.299 0.000 0.942 173 E CB 0.193 29.977 29.700 0.139 0.000 0.979 173 E HN 0.582 nan 8.360 nan 0.000 0.447 174 N N -1.593 117.098 118.700 -0.015 0.000 2.878 174 N HA -0.201 4.539 4.740 -0.000 0.000 0.247 174 N C -0.613 174.899 175.510 0.003 0.000 1.021 174 N CA 1.109 54.155 53.050 -0.007 0.000 0.873 174 N CB -1.706 36.768 38.487 -0.021 0.000 1.128 174 N HN 0.737 nan 8.380 nan 0.000 0.571 175 A N -0.067 122.754 122.820 0.002 0.000 2.386 175 A HA 0.543 4.863 4.320 -0.000 0.000 0.246 175 A C 0.990 178.646 177.584 0.120 0.000 1.089 175 A CA 0.605 52.653 52.037 0.018 0.000 0.790 175 A CB 0.393 19.380 19.000 -0.022 0.000 1.042 175 A HN 0.366 nan 8.150 nan 0.000 0.497 176 S N -0.725 115.023 115.700 0.081 0.000 2.624 176 S HA 0.223 4.693 4.470 -0.000 0.000 0.263 176 S C 1.245 175.902 174.600 0.095 0.000 1.287 176 S CA 0.009 58.274 58.200 0.108 0.000 0.990 176 S CB 0.358 63.585 63.200 0.045 0.000 0.950 176 S HN 1.228 nan 8.310 nan 0.000 0.561 177 L N 3.196 124.466 121.223 0.078 0.000 2.012 177 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 177 L C 2.344 179.116 176.870 -0.163 0.000 1.073 177 L CA 2.682 57.419 54.840 -0.172 0.000 0.748 177 L CB -1.670 40.336 42.059 -0.089 0.000 0.891 177 L HN 0.904 nan 8.230 nan 0.000 0.431 178 T N -0.812 113.701 114.554 -0.070 0.000 2.777 178 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 178 T C 1.529 176.197 174.700 -0.054 0.000 1.040 178 T CA 1.350 63.413 62.100 -0.061 0.000 1.141 178 T CB -0.497 68.351 68.868 -0.034 0.000 0.868 178 T HN 0.358 nan 8.240 nan 0.000 0.444 179 D N 1.630 122.009 120.400 -0.036 0.000 2.117 179 D HA 0.001 4.641 4.640 -0.000 0.000 0.197 179 D C 2.402 178.679 176.300 -0.039 0.000 0.987 179 D CA 1.276 55.256 54.000 -0.033 0.000 0.829 179 D CB -0.558 40.226 40.800 -0.026 0.000 0.961 179 D HN 0.428 nan 8.370 nan 0.000 0.460 180 A N 0.749 123.541 122.820 -0.048 0.000 1.902 180 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 180 A C 2.141 179.679 177.584 -0.076 0.000 1.181 180 A CA 1.048 53.059 52.037 -0.043 0.000 0.623 180 A CB -0.712 18.254 19.000 -0.057 0.000 0.818 180 A HN 0.252 nan 8.150 nan 0.000 0.443 181 L N -0.105 121.047 121.223 -0.119 0.000 2.012 181 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 181 L C 2.377 179.209 176.870 -0.062 0.000 1.073 181 L CA 2.149 56.928 54.840 -0.102 0.000 0.748 181 L CB -0.659 41.338 42.059 -0.103 0.000 0.891 181 L HN 0.355 nan 8.230 nan 0.000 0.431 182 R N -0.577 119.892 120.500 -0.052 0.000 2.081 182 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 182 R C 2.388 178.665 176.300 -0.039 0.000 1.131 182 R CA 1.883 57.959 56.100 -0.040 0.000 0.960 182 R CB -0.465 29.814 30.300 -0.035 0.000 0.856 182 R HN 0.403 nan 8.270 nan 0.000 0.436 183 I N 0.388 120.937 120.570 -0.035 0.000 2.226 183 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 183 I C 2.443 178.529 176.117 -0.052 0.000 1.100 183 I CA 1.264 62.544 61.300 -0.035 0.000 1.374 183 I CB -0.305 37.689 38.000 -0.009 0.000 1.057 183 I HN 0.260 nan 8.210 nan 0.000 0.413 184 A N 0.217 123.007 122.820 -0.049 0.000 1.883 184 A HA -0.188 4.131 4.320 -0.000 0.000 0.217 184 A C 2.362 179.912 177.584 -0.056 0.000 1.186 184 A CA 1.959 53.958 52.037 -0.064 0.000 0.624 184 A CB -1.048 17.920 19.000 -0.054 0.000 0.822 184 A HN 0.259 nan 8.150 nan 0.000 0.444 185 V N -0.106 119.783 119.914 -0.043 0.000 2.332 185 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 185 V C 3.044 179.117 176.094 -0.035 0.000 1.055 185 V CA 2.003 64.283 62.300 -0.033 0.000 1.038 185 V CB -1.286 30.520 31.823 -0.028 0.000 0.651 185 V HN 0.636 nan 8.190 nan 0.000 0.450 186 A N -0.027 122.769 122.820 -0.040 0.000 1.902 186 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 186 A C 2.425 179.980 177.584 -0.048 0.000 1.181 186 A CA 2.039 54.053 52.037 -0.039 0.000 0.623 186 A CB -0.748 18.228 19.000 -0.040 0.000 0.818 186 A HN 0.577 nan 8.150 nan 0.000 0.443 187 A N -0.553 122.226 122.820 -0.068 0.000 1.933 187 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 187 A C 2.135 179.683 177.584 -0.060 0.000 1.175 187 A CA 1.468 53.455 52.037 -0.084 0.000 0.628 187 A CB -0.542 18.373 19.000 -0.143 0.000 0.814 187 A HN 0.449 nan 8.150 nan 0.000 0.444 188 L N -1.231 119.963 121.223 -0.049 0.000 2.083 188 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 188 L C 2.692 179.548 176.870 -0.022 0.000 1.083 188 L CA 1.595 56.416 54.840 -0.030 0.000 0.752 188 L CB -0.315 41.731 42.059 -0.021 0.000 0.899 188 L HN 0.356 nan 8.230 nan 0.000 0.433 189 R N -0.431 120.055 120.500 -0.024 0.000 2.127 189 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 189 R C 2.297 178.587 176.300 -0.017 0.000 1.134 189 R CA 1.335 57.424 56.100 -0.018 0.000 0.975 189 R CB -0.302 29.985 30.300 -0.020 0.000 0.865 189 R HN 0.413 nan 8.270 nan 0.000 0.447 190 A N -0.226 122.581 122.820 -0.023 0.000 1.908 190 A HA 0.007 4.326 4.320 -0.000 0.000 0.218 190 A C 1.250 178.826 177.584 -0.012 0.000 1.181 190 A CA 1.654 53.679 52.037 -0.019 0.000 0.627 190 A CB -0.641 18.344 19.000 -0.026 0.000 0.818 190 A HN 0.484 nan 8.150 nan 0.000 0.445 206 A N 1.894 124.718 122.820 0.007 0.000 2.259 206 A HA 0.257 4.577 4.320 -0.000 0.000 0.212 206 A C 1.757 179.348 177.584 0.011 0.000 1.178 206 A CA 2.036 54.078 52.037 0.009 0.000 0.734 206 A CB -0.673 18.330 19.000 0.006 0.000 0.774 206 A HN 1.760 nan 8.150 nan 0.000 0.481 207 S N -1.803 113.904 115.700 0.011 0.000 2.846 207 S HA 0.576 5.046 4.470 -0.000 0.000 0.249 207 S C -0.206 174.406 174.600 0.019 0.000 1.028 207 S CA -0.475 57.734 58.200 0.014 0.000 1.043 207 S CB -0.213 62.992 63.200 0.010 0.000 0.990 207 S HN 0.215 nan 8.310 nan 0.000 0.564 208 L N 1.546 122.781 121.223 0.020 0.000 2.410 208 L HA 0.574 4.914 4.340 -0.000 0.000 0.270 208 L C -0.648 176.242 176.870 0.034 0.000 0.983 208 L CA -0.365 54.490 54.840 0.025 0.000 0.822 208 L CB 2.468 44.536 42.059 0.016 0.000 1.285 208 L HN 0.244 nan 8.230 nan 0.000 0.409 209 E N 2.682 122.910 120.200 0.047 0.000 2.113 209 E HA 0.532 4.882 4.350 -0.000 0.000 0.273 209 E C -1.622 175.018 176.600 0.067 0.000 0.924 209 E CA -0.490 55.948 56.400 0.063 0.000 0.764 209 E CB 1.825 31.574 29.700 0.081 0.000 1.104 209 E HN 0.278 nan 8.360 nan 0.000 0.406 210 V N 2.640 122.586 119.914 0.054 0.000 2.656 210 V HA 0.854 4.973 4.120 -0.000 0.000 0.307 210 V C -0.523 175.588 176.094 0.028 0.000 1.051 210 V CA -0.534 61.794 62.300 0.048 0.000 0.893 210 V CB 1.615 33.445 31.823 0.012 0.000 0.999 210 V HN 0.805 nan 8.190 nan 0.000 0.426 211 A N 3.463 126.311 122.820 0.047 0.000 2.612 211 A HA 0.965 5.285 4.320 -0.000 0.000 0.293 211 A C -1.176 176.424 177.584 0.026 0.000 1.075 211 A CA -0.434 51.562 52.037 -0.069 0.000 0.680 211 A CB 2.160 21.037 19.000 -0.205 0.000 1.279 211 A HN 1.638 nan 8.150 nan 0.000 0.411 212 V N -1.359 118.502 119.914 -0.088 0.000 2.962 212 V HA 0.769 4.888 4.120 -0.000 0.000 0.313 212 V C -0.739 175.401 176.094 0.077 0.000 1.099 212 V CA -0.848 61.490 62.300 0.064 0.000 0.971 212 V CB 1.714 33.595 31.823 0.097 0.000 1.028 212 V HN 0.799 nan 8.190 nan 0.000 0.430 213 L N 2.663 124.008 121.223 0.204 0.000 2.259 213 L HA 0.489 4.829 4.340 -0.000 0.000 0.288 213 L C -0.557 176.395 176.870 0.138 0.000 1.051 213 L CA -0.065 54.903 54.840 0.213 0.000 0.824 213 L CB 0.960 43.176 42.059 0.262 0.000 1.206 213 L HN 0.798 nan 8.230 nan 0.000 0.429 214 D N 2.740 123.208 120.400 0.113 0.000 2.359 214 D HA 0.274 4.914 4.640 -0.000 0.000 0.230 214 D C 0.830 177.177 176.300 0.077 0.000 1.118 214 D CA -0.270 53.783 54.000 0.090 0.000 0.844 214 D CB 2.029 42.883 40.800 0.090 0.000 1.059 214 D HN 0.529 nan 8.370 nan 0.000 0.493 215 A N 4.372 127.215 122.820 0.038 0.000 2.172 215 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 215 A C 1.754 179.420 177.584 0.137 0.000 1.154 215 A CA 0.684 52.754 52.037 0.055 0.000 0.701 215 A CB -0.295 18.700 19.000 -0.010 0.000 0.789 215 A HN 0.681 nan 8.150 nan 0.000 0.465 216 N N -0.337 118.450 118.700 0.145 0.000 2.336 216 N HA 0.008 4.747 4.740 -0.000 0.000 0.189 216 N C -0.120 175.526 175.510 0.228 0.000 1.113 216 N CA -0.031 53.169 53.050 0.249 0.000 0.858 216 N CB 0.172 38.760 38.487 0.168 0.000 0.970 216 N HN 0.331 nan 8.380 nan 0.000 0.471 217 R N 1.147 121.723 120.500 0.127 0.000 2.539 217 R HA 0.161 4.501 4.340 -0.000 0.000 0.275 217 R C -1.453 174.818 176.300 -0.049 0.000 1.077 217 R CA -1.329 54.783 56.100 0.019 0.000 1.097 217 R CB 0.172 30.494 30.300 0.038 0.000 1.018 217 R HN 0.066 nan 8.270 nan 0.000 0.483 218 P HA -0.090 nan 4.420 nan 0.000 0.216 218 P C 0.870 178.140 177.300 -0.050 0.000 1.153 218 P CA 1.439 64.331 63.100 -0.346 0.000 0.848 218 P CB 0.412 31.903 31.700 -0.349 0.000 0.787 219 R N -1.756 118.735 120.500 -0.014 0.000 2.493 219 R HA 0.216 4.556 4.340 -0.000 0.000 0.177 219 R C 0.618 176.943 176.300 0.042 0.000 0.861 219 R CA -0.034 56.089 56.100 0.038 0.000 1.083 219 R CB 0.735 31.043 30.300 0.013 0.000 1.328 219 R HN -0.109 nan 8.270 nan 0.000 0.615 220 R N 0.829 121.346 120.500 0.029 0.000 2.233 220 R HA 0.333 4.673 4.340 -0.000 0.000 0.334 220 R C 0.334 176.693 176.300 0.097 0.000 1.037 220 R CA 0.102 56.235 56.100 0.054 0.000 0.920 220 R CB 1.685 32.008 30.300 0.040 0.000 1.137 220 R HN 0.299 nan 8.270 nan 0.000 0.492 221 A N 4.428 127.323 122.820 0.125 0.000 1.933 221 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 221 A C 0.667 178.359 177.584 0.181 0.000 1.175 221 A CA 0.658 52.780 52.037 0.142 0.000 0.628 221 A CB -0.188 18.898 19.000 0.143 0.000 0.814 221 A HN 0.645 nan 8.150 nan 0.000 0.444 222 F N 1.474 121.481 119.950 0.096 0.000 2.602 222 F HA 0.311 4.838 4.527 -0.000 0.000 0.385 222 F C 0.808 176.664 175.800 0.093 0.000 1.063 222 F CA 0.478 58.546 58.000 0.114 0.000 1.233 222 F CB 0.372 39.432 39.000 0.101 0.000 1.067 222 F HN 0.416 nan 8.300 nan 0.000 0.564 223 R N 5.836 126.042 120.500 -0.490 0.000 2.566 223 R HA 0.510 4.850 4.340 -0.000 0.000 0.271 223 R C -1.593 174.468 176.300 -0.397 0.000 1.071 223 R CA -1.050 54.888 56.100 -0.269 0.000 0.915 223 R CB 1.247 31.500 30.300 -0.078 0.000 1.228 223 R HN 0.604 nan 8.270 nan 0.000 0.449 224 R N 2.741 123.121 120.500 -0.199 0.000 2.459 224 R HA 0.450 4.789 4.340 -0.000 0.000 0.281 224 R C -0.263 176.002 176.300 -0.058 0.000 1.050 224 R CA -0.592 55.438 56.100 -0.118 0.000 1.055 224 R CB 1.158 31.466 30.300 0.014 0.000 1.045 224 R HN 0.539 nan 8.270 nan 0.000 0.495 225 I N 2.091 122.636 120.570 -0.042 0.000 2.464 225 I HA 0.163 4.333 4.170 -0.000 0.000 0.277 225 I C -0.049 176.065 176.117 -0.006 0.000 1.040 225 I CA -0.183 61.103 61.300 -0.023 0.000 1.153 225 I CB 1.771 39.752 38.000 -0.033 0.000 1.274 225 I HN 0.536 nan 8.210 nan 0.000 0.469 226 T N 3.386 117.942 114.554 0.003 0.000 2.901 226 T HA 0.769 5.119 4.350 -0.000 0.000 0.293 226 T C 0.365 175.071 174.700 0.010 0.000 1.084 226 T CA 0.717 62.825 62.100 0.012 0.000 1.008 226 T CB 1.823 70.705 68.868 0.022 0.000 1.170 226 T HN 0.939 nan 8.240 nan 0.000 0.509 227 G N 2.143 110.950 108.800 0.011 0.000 2.566 227 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.280 227 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.280 227 G C 1.304 176.207 174.900 0.005 0.000 1.225 227 G CA 1.320 46.425 45.100 0.009 0.000 0.966 227 G HN 1.863 nan 8.290 nan 0.000 0.560 228 S N 0.033 115.736 115.700 0.005 0.000 2.374 228 S HA -0.016 4.454 4.470 -0.000 0.000 0.227 228 S C 2.732 177.333 174.600 0.001 0.000 1.037 228 S CA 2.990 61.191 58.200 0.003 0.000 1.024 228 S CB -0.923 62.279 63.200 0.004 0.000 0.861 228 S HN 2.187 nan 8.310 nan 0.000 0.456 229 A N 1.678 124.500 122.820 0.002 0.000 1.933 229 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 229 A C 2.221 179.803 177.584 -0.004 0.000 1.175 229 A CA 1.581 53.618 52.037 0.000 0.000 0.628 229 A CB -0.805 18.197 19.000 0.002 0.000 0.814 229 A HN 0.512 nan 8.150 nan 0.000 0.444 230 L N -0.599 120.621 121.223 -0.004 0.000 2.093 230 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 230 L C 2.350 179.215 176.870 -0.008 0.000 1.085 230 L CA 2.518 57.354 54.840 -0.007 0.000 0.755 230 L CB -0.886 41.171 42.059 -0.003 0.000 0.904 230 L HN 0.453 nan 8.230 nan 0.000 0.435 231 Q N -0.089 119.708 119.800 -0.005 0.000 2.061 231 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 231 Q C 2.219 178.214 176.000 -0.007 0.000 0.984 231 Q CA 2.265 58.066 55.803 -0.005 0.000 0.846 231 Q CB -0.517 28.220 28.738 -0.002 0.000 0.902 231 Q HN 0.596 nan 8.270 nan 0.000 0.421 232 A N -0.356 122.460 122.820 -0.006 0.000 1.902 232 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 232 A C 1.968 179.545 177.584 -0.011 0.000 1.181 232 A CA 1.428 53.461 52.037 -0.007 0.000 0.623 232 A CB -0.715 18.283 19.000 -0.004 0.000 0.818 232 A HN 0.416 nan 8.150 nan 0.000 0.443 233 L N -0.883 120.331 121.223 -0.015 0.000 2.046 233 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 233 L C 1.256 178.111 176.870 -0.024 0.000 1.077 233 L CA 0.979 55.805 54.840 -0.023 0.000 0.747 233 L CB -0.871 41.168 42.059 -0.033 0.000 0.896 233 L HN 0.317 nan 8.230 nan 0.000 0.432 234 L N 0.000 121.211 121.223 -0.020 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 234 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502