REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2fhg_1_I DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGSXXXXX XXXXXLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALLVDQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.603 174.600 0.004 0.000 1.055 8 S CA 0.000 58.202 58.200 0.004 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 P HA -0.238 nan 4.420 nan 0.000 0.219 9 P C 1.478 178.787 177.300 0.014 0.000 1.153 9 P CA 1.815 64.918 63.100 0.004 0.000 0.865 9 P CB 0.205 31.909 31.700 0.006 0.000 0.788 10 E N -0.809 119.403 120.200 0.019 0.000 2.016 10 E HA -0.213 4.137 4.350 -0.000 0.000 0.190 10 E C 2.226 178.846 176.600 0.033 0.000 0.985 10 E CA 0.794 57.212 56.400 0.029 0.000 0.802 10 E CB -0.378 29.337 29.700 0.026 0.000 0.762 10 E HN 0.150 nan 8.360 nan 0.000 0.448 11 Q N -0.004 119.810 119.800 0.024 0.000 2.124 11 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 11 Q C 2.075 178.087 176.000 0.020 0.000 0.977 11 Q CA 1.249 57.067 55.803 0.023 0.000 0.850 11 Q CB -0.143 28.605 28.738 0.016 0.000 0.901 11 Q HN 0.356 nan 8.270 nan 0.000 0.429 12 A N 0.951 123.776 122.820 0.008 0.000 1.873 12 A HA -0.241 4.078 4.320 -0.000 0.000 0.218 12 A C 2.015 179.592 177.584 -0.012 0.000 1.193 12 A CA 1.868 53.899 52.037 -0.009 0.000 0.629 12 A CB -0.563 18.424 19.000 -0.021 0.000 0.826 12 A HN 0.370 nan 8.150 nan 0.000 0.447 13 M N -1.106 118.502 119.600 0.012 0.000 2.213 13 M HA -0.103 4.376 4.480 -0.000 0.000 0.263 13 M C 2.163 178.542 176.300 0.133 0.000 1.062 13 M CA 1.660 56.992 55.300 0.053 0.000 1.105 13 M CB -1.235 31.437 32.600 0.121 0.000 1.385 13 M HN 0.594 nan 8.290 nan 0.000 0.417 14 R N 0.506 121.067 120.500 0.102 0.000 2.081 14 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 14 R C 1.973 178.330 176.300 0.094 0.000 1.131 14 R CA 1.494 57.660 56.100 0.111 0.000 0.960 14 R CB -0.034 30.310 30.300 0.073 0.000 0.856 14 R HN 0.426 nan 8.270 nan 0.000 0.436 15 E N -0.149 120.081 120.200 0.051 0.000 2.085 15 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 15 E C 2.144 178.759 176.600 0.025 0.000 0.994 15 E CA 1.089 57.505 56.400 0.026 0.000 0.801 15 E CB 0.025 29.727 29.700 0.002 0.000 0.743 15 E HN 0.306 nan 8.360 nan 0.000 0.453 16 R N 0.588 121.093 120.500 0.009 0.000 2.082 16 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 16 R C 2.521 178.919 176.300 0.163 0.000 1.136 16 R CA 1.092 57.179 56.100 -0.021 0.000 0.935 16 R CB -1.164 28.936 30.300 -0.333 0.000 0.842 16 R HN 0.059 nan 8.270 nan 0.000 0.430 17 S N 1.398 117.323 115.700 0.375 0.000 2.380 17 S HA -0.205 4.264 4.470 -0.000 0.000 0.229 17 S C 1.778 176.404 174.600 0.043 0.000 1.050 17 S CA 1.441 59.879 58.200 0.396 0.000 1.100 17 S CB -0.260 63.184 63.200 0.407 0.000 0.984 17 S HN 0.319 nan 8.310 nan 0.000 0.434 18 E N 0.882 121.120 120.200 0.063 0.000 2.045 18 E HA -0.229 4.121 4.350 -0.000 0.000 0.212 18 E C 2.135 178.706 176.600 -0.048 0.000 1.039 18 E CA 1.416 57.820 56.400 0.007 0.000 0.860 18 E CB -0.782 28.932 29.700 0.023 0.000 0.776 18 E HN 0.455 nan 8.360 nan 0.000 0.467 19 L N 0.318 121.520 121.223 -0.035 0.000 1.997 19 L HA -0.306 4.033 4.340 -0.000 0.000 0.216 19 L C 2.366 179.182 176.870 -0.090 0.000 1.074 19 L CA 2.317 57.130 54.840 -0.045 0.000 0.763 19 L CB -0.357 41.687 42.059 -0.026 0.000 0.890 19 L HN 0.160 nan 8.230 nan 0.000 0.434 20 A N -0.377 122.342 122.820 -0.169 0.000 1.835 20 A HA -0.252 4.068 4.320 -0.000 0.000 0.215 20 A C 2.410 179.775 177.584 -0.366 0.000 1.199 20 A CA 1.679 53.531 52.037 -0.308 0.000 0.615 20 A CB -0.862 17.800 19.000 -0.563 0.000 0.838 20 A HN 0.484 nan 8.150 nan 0.000 0.444 21 R N 0.390 120.587 120.500 -0.505 0.000 2.153 21 R HA -0.211 4.129 4.340 -0.000 0.000 0.252 21 R C 1.971 178.218 176.300 -0.087 0.000 1.158 21 R CA 2.256 58.218 56.100 -0.230 0.000 0.975 21 R CB -0.474 29.772 30.300 -0.089 0.000 0.871 21 R HN 0.646 nan 8.270 nan 0.000 0.450 22 K N -1.155 119.198 120.400 -0.078 0.000 1.973 22 K HA -0.085 4.235 4.320 -0.000 0.000 0.212 22 K C 2.153 178.740 176.600 -0.022 0.000 1.047 22 K CA 1.405 57.672 56.287 -0.033 0.000 0.937 22 K CB -0.633 31.851 32.500 -0.026 0.000 0.721 22 K HN 0.355 nan 8.250 nan 0.000 0.440 23 G N 2.546 111.329 108.800 -0.030 0.000 2.556 23 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 23 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 23 G C 1.465 176.374 174.900 0.015 0.000 1.156 23 G CA 1.300 46.397 45.100 -0.005 0.000 0.766 23 G HN 0.119 nan 8.290 nan 0.000 0.583 24 I N 1.935 122.509 120.570 0.006 0.000 2.118 24 I HA -0.249 3.920 4.170 -0.000 0.000 0.241 24 I C 3.284 179.422 176.117 0.033 0.000 1.070 24 I CA 1.587 62.907 61.300 0.033 0.000 1.327 24 I CB -1.648 36.376 38.000 0.040 0.000 1.034 24 I HN 0.293 nan 8.210 nan 0.000 0.405 25 A N 2.026 124.859 122.820 0.022 0.000 1.865 25 A HA -0.225 4.094 4.320 -0.000 0.000 0.217 25 A C 2.410 180.010 177.584 0.026 0.000 1.191 25 A CA 2.059 54.111 52.037 0.024 0.000 0.623 25 A CB -0.807 18.204 19.000 0.018 0.000 0.826 25 A HN 0.587 nan 8.150 nan 0.000 0.444 26 R N -0.310 120.204 120.500 0.023 0.000 2.328 26 R HA 0.252 4.592 4.340 -0.000 0.000 0.207 26 R C 0.831 177.153 176.300 0.037 0.000 1.056 26 R CA 0.730 56.846 56.100 0.026 0.000 1.016 26 R CB -0.552 29.760 30.300 0.020 0.000 0.872 26 R HN 0.401 nan 8.270 nan 0.000 0.471 27 A N 1.634 124.482 122.820 0.047 0.000 2.242 27 A HA 0.365 4.685 4.320 -0.000 0.000 0.304 27 A C -0.375 177.243 177.584 0.058 0.000 1.100 27 A CA -0.818 51.259 52.037 0.066 0.000 0.860 27 A CB 0.629 19.685 19.000 0.092 0.000 1.168 27 A HN 0.257 nan 8.150 nan 0.000 0.503 28 K N 0.243 120.684 120.400 0.068 0.000 2.156 28 K HA 0.337 4.657 4.320 -0.000 0.000 0.242 28 K C -0.270 176.355 176.600 0.042 0.000 1.033 28 K CA -0.014 56.306 56.287 0.055 0.000 0.878 28 K CB 0.220 32.760 32.500 0.066 0.000 1.057 28 K HN 0.521 nan 8.250 nan 0.000 0.505 29 S N 0.478 116.199 115.700 0.036 0.000 2.541 29 S HA 0.407 4.876 4.470 -0.000 0.000 0.283 29 S C -0.620 173.996 174.600 0.027 0.000 1.196 29 S CA -0.899 57.319 58.200 0.029 0.000 1.062 29 S CB 1.338 64.556 63.200 0.030 0.000 1.009 29 S HN 0.299 nan 8.310 nan 0.000 0.502 30 V N 3.175 123.101 119.914 0.020 0.000 2.686 30 V HA 0.607 4.727 4.120 -0.000 0.000 0.306 30 V C -0.835 175.286 176.094 0.045 0.000 1.065 30 V CA -0.613 61.702 62.300 0.024 0.000 0.894 30 V CB 1.925 33.733 31.823 -0.025 0.000 1.004 30 V HN 0.664 nan 8.190 nan 0.000 0.424 31 V N 2.846 122.805 119.914 0.074 0.000 2.760 31 V HA 0.949 5.069 4.120 -0.000 0.000 0.309 31 V C -0.126 176.024 176.094 0.094 0.000 1.077 31 V CA -0.386 61.964 62.300 0.082 0.000 0.910 31 V CB 2.061 33.925 31.823 0.067 0.000 1.008 31 V HN 1.103 nan 8.190 nan 0.000 0.424 32 A N 4.527 127.386 122.820 0.065 0.000 2.435 32 A HA 1.060 5.379 4.320 -0.000 0.000 0.304 32 A C -1.434 176.144 177.584 -0.010 0.000 1.064 32 A CA -0.535 51.461 52.037 -0.067 0.000 0.727 32 A CB 1.855 20.714 19.000 -0.235 0.000 1.284 32 A HN 1.289 nan 8.150 nan 0.000 0.415 33 L N -1.629 119.578 121.223 -0.027 0.000 2.479 33 L HA 0.955 5.295 4.340 -0.000 0.000 0.255 33 L C -0.145 176.813 176.870 0.147 0.000 1.026 33 L CA -0.972 53.943 54.840 0.124 0.000 0.842 33 L CB 1.141 43.327 42.059 0.212 0.000 1.444 33 L HN 1.055 nan 8.230 nan 0.000 0.409 34 A N 0.784 123.760 122.820 0.259 0.000 2.320 34 A HA 0.706 5.026 4.320 -0.000 0.000 0.287 34 A C -0.880 176.884 177.584 0.300 0.000 1.181 34 A CA -0.184 51.998 52.037 0.241 0.000 0.831 34 A CB -0.234 18.906 19.000 0.233 0.000 1.102 34 A HN 1.052 nan 8.150 nan 0.000 0.513 35 Y N 0.167 120.508 120.300 0.068 0.000 2.693 35 Y HA 0.658 5.208 4.550 -0.001 0.000 0.331 35 Y C 1.083 176.992 175.900 0.015 0.000 1.092 35 Y CA -0.435 57.675 58.100 0.016 0.000 1.131 35 Y CB 0.871 39.330 38.460 -0.003 0.000 1.318 35 Y HN 0.690 nan 8.280 nan 0.000 0.510 36 A N 1.148 123.923 122.820 -0.075 0.000 1.881 36 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 36 A C 1.939 179.284 177.584 -0.397 0.000 1.215 36 A CA 2.762 54.706 52.037 -0.155 0.000 0.648 36 A CB -1.827 17.196 19.000 0.038 0.000 0.832 36 A HN 1.302 nan 8.150 nan 0.000 0.455 37 G N -2.772 105.529 108.800 -0.832 0.000 2.985 37 G HA2 0.457 4.417 3.960 -0.000 0.000 0.209 37 G HA3 0.457 4.417 3.960 -0.000 0.000 0.209 37 G C 0.726 175.272 174.900 -0.590 0.000 1.165 37 G CA 0.871 45.641 45.100 -0.550 0.000 0.776 37 G HN 1.547 nan 8.290 nan 0.000 0.541 38 G N -1.257 107.002 108.800 -0.901 0.000 2.451 38 G HA2 0.225 4.185 3.960 -0.000 0.000 0.083 38 G HA3 0.225 4.185 3.960 -0.000 0.000 0.083 38 G C -1.515 173.262 174.900 -0.204 0.000 1.107 38 G CA 0.069 44.958 45.100 -0.351 0.000 1.117 38 G HN 0.585 nan 8.290 nan 0.000 0.454 39 V N 0.966 120.919 119.914 0.065 0.000 2.604 39 V HA 0.723 4.843 4.120 -0.000 0.000 0.305 39 V C -0.581 175.575 176.094 0.103 0.000 1.043 39 V CA -0.573 61.770 62.300 0.071 0.000 0.888 39 V CB 1.574 33.331 31.823 -0.111 0.000 0.995 39 V HN 0.915 nan 8.190 nan 0.000 0.429 40 L N 4.615 125.849 121.223 0.018 0.000 2.282 40 L HA 0.688 5.028 4.340 -0.000 0.000 0.288 40 L C -1.281 175.451 176.870 -0.230 0.000 1.033 40 L CA 0.268 55.079 54.840 -0.048 0.000 0.807 40 L CB 0.953 42.965 42.059 -0.079 0.000 1.209 40 L HN 0.469 nan 8.230 nan 0.000 0.423 41 F N 5.007 125.034 119.950 0.127 0.000 2.426 41 F HA 0.659 5.186 4.527 -0.001 0.000 0.348 41 F C -0.335 175.508 175.800 0.073 0.000 1.124 41 F CA -0.569 57.498 58.000 0.111 0.000 1.008 41 F CB 1.864 40.964 39.000 0.166 0.000 1.139 41 F HN 0.128 nan 8.300 nan 0.000 0.452 42 V N 2.862 122.908 119.914 0.220 0.000 2.668 42 V HA 0.881 5.001 4.120 -0.000 0.000 0.304 42 V C -0.813 175.348 176.094 0.111 0.000 1.071 42 V CA -0.846 61.532 62.300 0.131 0.000 0.894 42 V CB 1.680 33.542 31.823 0.065 0.000 1.008 42 V HN 0.885 nan 8.190 nan 0.000 0.425 43 A N 3.515 126.391 122.820 0.094 0.000 2.520 43 A HA 0.791 5.111 4.320 -0.000 0.000 0.298 43 A C -0.556 177.065 177.584 0.061 0.000 1.051 43 A CA -0.756 51.323 52.037 0.069 0.000 0.690 43 A CB 1.431 20.468 19.000 0.063 0.000 1.281 43 A HN 0.967 nan 8.150 nan 0.000 0.402 44 E N 1.014 121.244 120.200 0.050 0.000 2.344 44 E HA 0.402 4.752 4.350 -0.000 0.000 0.270 44 E C -0.567 176.066 176.600 0.056 0.000 1.021 44 E CA -0.268 56.160 56.400 0.046 0.000 0.887 44 E CB 0.629 30.351 29.700 0.036 0.000 0.997 44 E HN 0.472 nan 8.360 nan 0.000 0.429 45 N N 3.937 122.669 118.700 0.054 0.000 2.655 45 N HA 0.153 4.893 4.740 -0.000 0.000 0.277 45 N C -2.325 173.210 175.510 0.041 0.000 1.177 45 N CA -1.663 51.423 53.050 0.060 0.000 0.882 45 N CB 1.651 40.188 38.487 0.084 0.000 1.481 45 N HN 0.209 nan 8.380 nan 0.000 0.547 46 P HA -0.053 nan 4.420 nan 0.000 0.217 46 P C 0.473 177.779 177.300 0.010 0.000 1.151 46 P CA 0.517 63.627 63.100 0.016 0.000 0.828 46 P CB 0.150 31.857 31.700 0.011 0.000 0.788 47 S N 0.275 115.978 115.700 0.004 0.000 2.566 47 S HA -0.015 4.455 4.470 -0.000 0.000 0.280 47 S C 1.514 176.116 174.600 0.004 0.000 1.343 47 S CA -0.208 57.985 58.200 -0.012 0.000 1.036 47 S CB 0.486 63.660 63.200 -0.044 0.000 0.866 47 S HN 0.177 nan 8.310 nan 0.000 0.526 48 R N 1.511 122.009 120.500 -0.003 0.000 2.206 48 R HA 0.180 4.520 4.340 -0.000 0.000 0.198 48 R C 1.740 178.050 176.300 0.017 0.000 0.986 48 R CA 0.901 57.006 56.100 0.009 0.000 1.029 48 R CB -0.311 29.991 30.300 0.003 0.000 0.966 48 R HN 0.596 nan 8.270 nan 0.000 0.487 49 S N 0.705 116.405 115.700 0.001 0.000 2.613 49 S HA 0.265 4.734 4.470 -0.000 0.000 0.235 49 S C 0.685 175.298 174.600 0.022 0.000 1.073 49 S CA -0.588 57.619 58.200 0.011 0.000 0.899 49 S CB 0.033 63.227 63.200 -0.010 0.000 0.818 49 S HN 0.082 nan 8.310 nan 0.000 0.484 50 L N 2.915 124.107 121.223 -0.051 0.000 2.363 50 L HA 0.383 4.722 4.340 -0.000 0.000 0.286 50 L C -0.275 176.691 176.870 0.161 0.000 1.106 50 L CA -0.109 54.662 54.840 -0.115 0.000 0.859 50 L CB 0.106 41.829 42.059 -0.560 0.000 1.223 50 L HN 0.257 nan 8.230 nan 0.000 0.446 51 Q N 2.674 122.692 119.800 0.364 0.000 2.241 51 Q HA 0.265 4.604 4.340 -0.000 0.000 0.254 51 Q C 0.149 176.464 176.000 0.524 0.000 0.917 51 Q CA -0.486 55.531 55.803 0.357 0.000 0.919 51 Q CB 2.097 30.998 28.738 0.270 0.000 1.237 51 Q HN 0.433 nan 8.270 nan 0.000 0.434 52 K N 1.434 122.056 120.400 0.371 0.000 2.358 52 K HA 0.286 4.606 4.320 -0.000 0.000 0.197 52 K C -0.148 176.501 176.600 0.081 0.000 1.025 52 K CA 0.317 56.752 56.287 0.248 0.000 1.104 52 K CB 0.637 33.191 32.500 0.091 0.000 0.855 52 K HN 0.445 nan 8.250 nan 0.000 0.531 53 I N 0.045 120.703 120.570 0.148 0.000 2.582 53 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 53 I C -0.723 175.489 176.117 0.159 0.000 1.066 53 I CA -0.732 60.599 61.300 0.051 0.000 1.053 53 I CB 2.283 40.304 38.000 0.035 0.000 1.241 53 I HN -0.171 nan 8.210 nan 0.000 0.421 54 S N 3.576 119.298 115.700 0.037 0.000 2.570 54 S HA 0.311 4.781 4.470 -0.000 0.000 0.270 54 S C -1.195 173.042 174.600 -0.605 0.000 1.149 54 S CA -0.680 57.472 58.200 -0.080 0.000 0.837 54 S CB 1.735 64.947 63.200 0.018 0.000 1.124 54 S HN 0.680 nan 8.310 nan 0.000 0.465 55 E N 2.100 121.751 120.200 -0.916 0.000 2.383 55 E HA 0.319 4.669 4.350 -0.000 0.000 0.264 55 E C 0.072 176.496 176.600 -0.295 0.000 1.050 55 E CA -0.188 55.682 56.400 -0.883 0.000 0.896 55 E CB 0.527 29.913 29.700 -0.523 0.000 0.982 55 E HN 0.629 nan 8.360 nan 0.000 0.424 56 L N 2.780 123.920 121.223 -0.137 0.000 2.590 56 L HA 0.276 4.616 4.340 -0.000 0.000 0.181 56 L C -0.002 176.954 176.870 0.143 0.000 1.134 56 L CA -0.167 54.692 54.840 0.032 0.000 0.850 56 L CB 0.281 42.417 42.059 0.129 0.000 1.172 56 L HN 0.563 nan 8.230 nan 0.000 0.498 57 Y N -0.044 120.245 120.300 -0.019 0.000 2.638 57 Y HA 0.184 4.734 4.550 -0.000 0.000 0.339 57 Y C 0.542 176.444 175.900 0.004 0.000 1.084 57 Y CA -1.194 56.901 58.100 -0.008 0.000 1.068 57 Y CB 1.169 39.629 38.460 -0.001 0.000 1.294 57 Y HN 0.071 nan 8.280 nan 0.000 0.480 58 D N 0.619 120.794 120.400 -0.375 0.000 3.000 58 D HA -0.268 4.371 4.640 -0.000 0.000 0.196 58 D C 0.797 177.084 176.300 -0.021 0.000 1.110 58 D CA 2.114 55.986 54.000 -0.214 0.000 0.873 58 D CB 0.104 40.738 40.800 -0.276 0.000 0.948 58 D HN 0.406 nan 8.370 nan 0.000 0.496 59 R N -0.598 119.938 120.500 0.059 0.000 2.629 59 R HA 0.359 4.699 4.340 -0.000 0.000 0.386 59 R C -0.340 176.071 176.300 0.185 0.000 1.071 59 R CA -0.186 55.985 56.100 0.119 0.000 1.104 59 R CB 0.862 31.228 30.300 0.110 0.000 1.370 59 R HN 0.127 nan 8.270 nan 0.000 0.574 60 V N -0.235 119.788 119.914 0.180 0.000 2.623 60 V HA 0.806 4.925 4.120 -0.000 0.000 0.304 60 V C -0.691 175.484 176.094 0.136 0.000 1.054 60 V CA -0.661 61.761 62.300 0.203 0.000 0.882 60 V CB 1.915 33.874 31.823 0.227 0.000 1.002 60 V HN 0.340 nan 8.190 nan 0.000 0.424 61 G N 4.595 113.505 108.800 0.182 0.000 2.417 61 G HA2 0.681 4.641 3.960 -0.000 0.000 0.334 61 G HA3 0.681 4.641 3.960 -0.000 0.000 0.334 61 G C -1.621 173.280 174.900 0.003 0.000 1.150 61 G CA -0.630 44.471 45.100 0.001 0.000 0.923 61 G HN 0.826 nan 8.290 nan 0.000 0.485 62 F N 1.443 121.163 119.950 -0.384 0.000 2.507 62 F HA 0.751 5.278 4.527 -0.001 0.000 0.325 62 F C -0.171 175.344 175.800 -0.476 0.000 1.116 62 F CA -0.877 56.949 58.000 -0.291 0.000 0.930 62 F CB 2.048 40.948 39.000 -0.167 0.000 1.146 62 F HN 0.711 nan 8.300 nan 0.000 0.447 63 A N 4.486 126.715 122.820 -0.986 0.000 2.459 63 A HA 0.940 5.260 4.320 -0.000 0.000 0.296 63 A C -1.731 175.294 177.584 -0.932 0.000 1.039 63 A CA -0.096 51.479 52.037 -0.769 0.000 0.698 63 A CB 1.133 19.916 19.000 -0.361 0.000 1.261 63 A HN 1.558 nan 8.150 nan 0.000 0.405 64 A N 0.662 122.961 122.820 -0.867 0.000 2.556 64 A HA 1.004 5.323 4.320 -0.000 0.000 0.294 64 A C -0.421 176.686 177.584 -0.795 0.000 1.091 64 A CA -0.036 51.517 52.037 -0.808 0.000 0.704 64 A CB 1.453 19.940 19.000 -0.855 0.000 1.300 64 A HN 2.546 nan 8.150 nan 0.000 0.406 65 A N -0.238 122.287 122.820 -0.492 0.000 2.401 65 A HA 1.017 5.336 4.320 -0.000 0.000 0.310 65 A C 0.300 177.855 177.584 -0.049 0.000 1.075 65 A CA 0.177 52.050 52.037 -0.273 0.000 0.746 65 A CB 1.347 20.285 19.000 -0.104 0.000 1.277 65 A HN 2.838 nan 8.150 nan 0.000 0.425 66 G N 0.428 109.331 108.800 0.172 0.000 2.260 66 G HA2 0.182 4.141 3.960 -0.000 0.000 0.250 66 G HA3 0.182 4.141 3.960 -0.000 0.000 0.250 66 G C -0.720 174.410 174.900 0.384 0.000 1.340 66 G CA -0.391 44.866 45.100 0.263 0.000 1.056 66 G HN 0.823 nan 8.290 nan 0.000 0.471 67 K N 0.642 121.193 120.400 0.251 0.000 2.363 67 K HA 0.369 4.688 4.320 -0.000 0.000 0.289 67 K C 1.227 177.822 176.600 -0.009 0.000 1.063 67 K CA -0.242 56.118 56.287 0.122 0.000 0.967 67 K CB 0.120 32.621 32.500 0.002 0.000 0.987 67 K HN 0.423 nan 8.250 nan 0.000 0.473 68 F N 5.638 125.446 119.950 -0.236 0.000 2.025 68 F HA -0.378 4.148 4.527 -0.001 0.000 0.297 68 F C 2.110 177.424 175.800 -0.809 0.000 1.132 68 F CA 2.455 59.970 58.000 -0.808 0.000 1.191 68 F CB -0.223 38.556 39.000 -0.368 0.000 0.963 68 F HN 0.781 nan 8.300 nan 0.000 0.481 69 N N 0.373 118.931 118.700 -0.238 0.000 2.334 69 N HA -0.244 4.495 4.740 -0.000 0.000 0.187 69 N C 1.318 176.624 175.510 -0.340 0.000 1.016 69 N CA 1.958 54.864 53.050 -0.239 0.000 0.879 69 N CB -0.725 37.725 38.487 -0.062 0.000 0.965 69 N HN 0.606 nan 8.380 nan 0.000 0.438 70 E N 0.037 120.005 120.200 -0.386 0.000 2.075 70 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 70 E C 1.772 178.366 176.600 -0.008 0.000 0.969 70 E CA 0.928 57.124 56.400 -0.340 0.000 0.815 70 E CB -0.299 29.039 29.700 -0.603 0.000 0.776 70 E HN 0.567 nan 8.360 nan 0.000 0.457 71 F N 1.360 121.303 119.950 -0.012 0.000 2.367 71 F HA 0.071 4.598 4.527 -0.001 0.000 0.298 71 F C 1.631 177.395 175.800 -0.060 0.000 1.094 71 F CA 0.903 58.946 58.000 0.071 0.000 1.409 71 F CB -0.523 38.545 39.000 0.114 0.000 1.064 71 F HN -0.129 nan 8.300 nan 0.000 0.528 72 D N 0.643 120.661 120.400 -0.638 0.000 2.144 72 D HA -0.228 4.412 4.640 -0.000 0.000 0.199 72 D C 2.135 178.296 176.300 -0.232 0.000 0.984 72 D CA 1.368 55.046 54.000 -0.535 0.000 0.834 72 D CB -0.414 39.782 40.800 -1.006 0.000 0.955 72 D HN 0.261 nan 8.370 nan 0.000 0.465 73 N N 0.171 118.781 118.700 -0.149 0.000 2.025 73 N HA -0.156 4.583 4.740 -0.000 0.000 0.194 73 N C 2.083 177.622 175.510 0.049 0.000 1.044 73 N CA 1.152 54.196 53.050 -0.010 0.000 0.851 73 N CB -0.359 38.180 38.487 0.086 0.000 1.036 73 N HN 0.279 nan 8.380 nan 0.000 0.422 74 L N 0.976 122.293 121.223 0.157 0.000 2.081 74 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 74 L C 2.846 179.810 176.870 0.156 0.000 1.080 74 L CA 1.082 56.081 54.840 0.265 0.000 0.754 74 L CB -0.468 41.836 42.059 0.408 0.000 0.893 74 L HN 0.251 nan 8.230 nan 0.000 0.433 75 R N 0.387 120.771 120.500 -0.193 0.000 2.083 75 R HA -0.197 4.142 4.340 -0.000 0.000 0.237 75 R C 2.506 178.626 176.300 -0.300 0.000 1.137 75 R CA 1.671 57.344 56.100 -0.712 0.000 0.951 75 R CB -0.084 29.736 30.300 -0.801 0.000 0.851 75 R HN 0.320 nan 8.270 nan 0.000 0.434 76 R N -0.746 119.663 120.500 -0.153 0.000 2.070 76 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 76 R C 2.474 178.753 176.300 -0.035 0.000 1.138 76 R CA 1.401 57.455 56.100 -0.077 0.000 0.936 76 R CB -0.872 29.399 30.300 -0.048 0.000 0.839 76 R HN 0.401 nan 8.270 nan 0.000 0.429 77 G N 0.466 109.260 108.800 -0.010 0.000 2.547 77 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.221 77 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.221 77 G C 1.490 176.376 174.900 -0.024 0.000 1.140 77 G CA 1.308 46.403 45.100 -0.009 0.000 0.760 77 G HN 0.498 nan 8.290 nan 0.000 0.583 78 G N 1.078 109.861 108.800 -0.028 0.000 2.453 78 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 78 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 78 G C 1.782 176.711 174.900 0.048 0.000 1.201 78 G CA 0.914 46.003 45.100 -0.019 0.000 0.784 78 G HN 0.448 nan 8.290 nan 0.000 0.545 79 I N 0.190 120.768 120.570 0.013 0.000 2.248 79 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 79 I C 3.035 179.166 176.117 0.024 0.000 1.107 79 I CA 1.069 62.382 61.300 0.022 0.000 1.373 79 I CB -0.295 37.699 38.000 -0.010 0.000 1.055 79 I HN 0.154 nan 8.210 nan 0.000 0.418 80 Q N 0.487 120.299 119.800 0.021 0.000 1.985 80 Q HA -0.259 4.081 4.340 -0.000 0.000 0.207 80 Q C 2.216 178.242 176.000 0.043 0.000 0.996 80 Q CA 2.148 57.968 55.803 0.028 0.000 0.851 80 Q CB -0.711 28.045 28.738 0.030 0.000 0.921 80 Q HN 0.488 nan 8.270 nan 0.000 0.418 81 F N 0.805 120.703 119.950 -0.087 0.000 2.069 81 F HA -0.218 4.309 4.527 0.000 0.000 0.298 81 F C 2.098 177.831 175.800 -0.111 0.000 1.113 81 F CA 1.645 59.583 58.000 -0.103 0.000 1.214 81 F CB -0.784 38.123 39.000 -0.155 0.000 0.978 81 F HN 0.085 nan 8.300 nan 0.000 0.474 82 A N 0.565 123.199 122.820 -0.310 0.000 1.842 82 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 82 A C 2.160 179.444 177.584 -0.501 0.000 1.206 82 A CA 2.165 53.893 52.037 -0.514 0.000 0.630 82 A CB -1.452 17.415 19.000 -0.220 0.000 0.839 82 A HN 0.509 nan 8.150 nan 0.000 0.447 83 D N -0.811 119.504 120.400 -0.140 0.000 2.157 83 D HA -0.166 4.474 4.640 -0.000 0.000 0.191 83 D C 2.067 178.336 176.300 -0.052 0.000 1.004 83 D CA 2.161 56.180 54.000 0.032 0.000 0.854 83 D CB -0.713 40.126 40.800 0.065 0.000 0.936 83 D HN 0.482 nan 8.370 nan 0.000 0.446 84 T N 1.047 115.534 114.554 -0.112 0.000 2.622 84 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 84 T C 1.973 176.586 174.700 -0.146 0.000 1.047 84 T CA 0.892 62.945 62.100 -0.079 0.000 1.159 84 T CB -0.077 68.744 68.868 -0.079 0.000 0.863 84 T HN 0.041 nan 8.240 nan 0.000 0.422 85 R N 0.749 121.038 120.500 -0.352 0.000 2.119 85 R HA -0.094 4.246 4.340 -0.000 0.000 0.246 85 R C 2.704 178.906 176.300 -0.164 0.000 1.146 85 R CA 1.909 57.811 56.100 -0.330 0.000 0.962 85 R CB -1.220 28.660 30.300 -0.700 0.000 0.863 85 R HN 0.532 nan 8.270 nan 0.000 0.442 86 G N -1.204 107.458 108.800 -0.230 0.000 2.443 86 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.219 86 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.219 86 G C 1.338 176.301 174.900 0.105 0.000 1.131 86 G CA 0.448 45.520 45.100 -0.045 0.000 0.775 86 G HN 0.395 nan 8.290 nan 0.000 0.547 87 Y N 1.797 122.058 120.300 -0.066 0.000 2.365 87 Y HA 0.301 4.851 4.550 -0.001 0.000 0.293 87 Y C 2.748 178.566 175.900 -0.137 0.000 1.119 87 Y CA 0.447 58.508 58.100 -0.065 0.000 1.203 87 Y CB -0.358 38.066 38.460 -0.061 0.000 1.026 87 Y HN 0.223 nan 8.280 nan 0.000 0.549 88 A N -0.535 122.111 122.820 -0.291 0.000 1.858 88 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 88 A C 1.475 178.632 177.584 -0.712 0.000 1.190 88 A CA 2.133 53.795 52.037 -0.624 0.000 0.617 88 A CB -0.897 17.634 19.000 -0.782 0.000 0.827 88 A HN 0.530 nan 8.150 nan 0.000 0.443 89 Y N -2.049 118.183 120.300 -0.113 0.000 2.893 89 Y HA 0.496 5.045 4.550 -0.001 0.000 0.195 89 Y C 0.502 176.375 175.900 -0.046 0.000 0.964 89 Y CA -0.012 58.040 58.100 -0.079 0.000 1.596 89 Y CB 0.034 38.455 38.460 -0.065 0.000 1.247 89 Y HN 0.316 nan 8.280 nan 0.000 0.464 90 D N -2.045 118.462 120.400 0.178 0.000 2.623 90 D HA 0.299 4.938 4.640 -0.000 0.000 0.241 90 D C 0.296 176.685 176.300 0.148 0.000 1.241 90 D CA -0.562 53.515 54.000 0.129 0.000 0.788 90 D CB 1.231 42.099 40.800 0.113 0.000 1.413 90 D HN 0.038 nan 8.370 nan 0.000 0.429 91 R N 0.931 121.551 120.500 0.200 0.000 2.133 91 R HA -0.212 4.128 4.340 -0.000 0.000 0.245 91 R C 1.518 177.984 176.300 0.277 0.000 1.137 91 R CA 1.208 57.510 56.100 0.336 0.000 0.947 91 R CB -0.353 30.088 30.300 0.235 0.000 0.865 91 R HN 0.306 nan 8.270 nan 0.000 0.437 92 R N 0.903 121.528 120.500 0.208 0.000 2.341 92 R HA -0.089 4.250 4.340 -0.000 0.000 0.213 92 R C 0.279 176.703 176.300 0.207 0.000 1.082 92 R CA 1.141 57.401 56.100 0.267 0.000 1.017 92 R CB -0.003 30.451 30.300 0.255 0.000 0.860 92 R HN 0.293 nan 8.270 nan 0.000 0.473 93 D N -1.381 119.091 120.400 0.120 0.000 2.402 93 D HA 0.076 4.716 4.640 -0.000 0.000 0.216 93 D C -0.526 175.765 176.300 -0.016 0.000 1.128 93 D CA 0.049 54.072 54.000 0.039 0.000 0.833 93 D CB 0.568 41.370 40.800 0.004 0.000 0.971 93 D HN -0.119 nan 8.370 nan 0.000 0.503 94 V N 1.100 121.004 119.914 -0.017 0.000 2.481 94 V HA 0.349 4.469 4.120 -0.000 0.000 0.286 94 V C 1.412 177.539 176.094 0.055 0.000 1.042 94 V CA -0.029 62.214 62.300 -0.095 0.000 0.928 94 V CB 1.748 33.356 31.823 -0.358 0.000 0.986 94 V HN 0.238 nan 8.190 nan 0.000 0.462 95 T N -0.553 114.036 114.554 0.059 0.000 2.969 95 T HA 0.306 4.656 4.350 -0.000 0.000 0.258 95 T C 1.469 176.246 174.700 0.128 0.000 0.962 95 T CA 1.158 63.322 62.100 0.106 0.000 0.903 95 T CB 0.637 69.547 68.868 0.069 0.000 1.177 95 T HN 1.457 nan 8.240 nan 0.000 0.511 96 G N 2.525 111.390 108.800 0.109 0.000 2.562 96 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.241 96 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.241 96 G C 1.302 176.166 174.900 -0.059 0.000 1.120 96 G CA 0.747 45.918 45.100 0.118 0.000 0.673 96 G HN 0.612 nan 8.290 nan 0.000 0.519 97 R N 1.062 121.493 120.500 -0.114 0.000 2.105 97 R HA -0.066 4.273 4.340 -0.000 0.000 0.239 97 R C 2.551 178.707 176.300 -0.241 0.000 1.135 97 R CA 2.506 58.368 56.100 -0.398 0.000 0.967 97 R CB -0.542 29.694 30.300 -0.107 0.000 0.861 97 R HN 0.733 nan 8.270 nan 0.000 0.442 98 Q N -0.103 119.655 119.800 -0.071 0.000 1.993 98 Q HA -0.151 4.188 4.340 -0.000 0.000 0.202 98 Q C 2.241 178.225 176.000 -0.027 0.000 0.984 98 Q CA 1.640 57.442 55.803 -0.001 0.000 0.837 98 Q CB -0.138 28.678 28.738 0.130 0.000 0.902 98 Q HN 0.186 nan 8.270 nan 0.000 0.423 99 L N 0.395 121.643 121.223 0.041 0.000 2.127 99 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 99 L C 2.283 179.158 176.870 0.007 0.000 1.089 99 L CA 1.603 56.445 54.840 0.004 0.000 0.757 99 L CB -0.807 41.347 42.059 0.158 0.000 0.899 99 L HN 0.191 nan 8.230 nan 0.000 0.434 100 A N -0.273 122.525 122.820 -0.038 0.000 1.865 100 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 100 A C 2.229 179.769 177.584 -0.074 0.000 1.191 100 A CA 1.964 53.961 52.037 -0.067 0.000 0.623 100 A CB -0.667 18.075 19.000 -0.430 0.000 0.826 100 A HN 0.478 nan 8.150 nan 0.000 0.444 101 N N 0.170 118.782 118.700 -0.147 0.000 2.061 101 N HA -0.158 4.582 4.740 -0.000 0.000 0.193 101 N C 1.832 177.244 175.510 -0.163 0.000 1.030 101 N CA 1.848 54.816 53.050 -0.137 0.000 0.856 101 N CB -0.589 37.815 38.487 -0.139 0.000 1.023 101 N HN 0.287 nan 8.380 nan 0.000 0.424 102 V N 0.843 120.598 119.914 -0.266 0.000 2.233 102 V HA -0.250 3.869 4.120 -0.000 0.000 0.247 102 V C 1.966 177.898 176.094 -0.270 0.000 1.050 102 V CA 1.561 63.617 62.300 -0.407 0.000 1.010 102 V CB -0.953 30.418 31.823 -0.755 0.000 0.637 102 V HN 0.188 nan 8.190 nan 0.000 0.444 103 Y N 0.897 121.122 120.300 -0.124 0.000 2.114 103 Y HA -0.253 4.297 4.550 -0.001 0.000 0.282 103 Y C 2.595 178.449 175.900 -0.076 0.000 1.165 103 Y CA 1.435 59.497 58.100 -0.063 0.000 1.148 103 Y CB -1.282 37.180 38.460 0.003 0.000 0.972 103 Y HN 0.191 nan 8.280 nan 0.000 0.504 104 A N -0.477 122.385 122.820 0.070 0.000 1.908 104 A HA -0.308 4.011 4.320 -0.000 0.000 0.218 104 A C 2.164 179.725 177.584 -0.038 0.000 1.181 104 A CA 2.049 54.082 52.037 -0.006 0.000 0.627 104 A CB -0.812 18.166 19.000 -0.036 0.000 0.818 104 A HN 0.426 nan 8.150 nan 0.000 0.445 105 Q N -0.521 119.239 119.800 -0.067 0.000 2.020 105 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 105 Q C 2.217 178.177 176.000 -0.067 0.000 0.982 105 Q CA 2.585 58.340 55.803 -0.079 0.000 0.838 105 Q CB -0.899 27.766 28.738 -0.122 0.000 0.899 105 Q HN 0.648 nan 8.270 nan 0.000 0.423 106 T N 0.892 115.399 114.554 -0.079 0.000 2.595 106 T HA -0.171 4.179 4.350 -0.000 0.000 0.264 106 T C 1.806 176.466 174.700 -0.067 0.000 1.058 106 T CA 1.619 63.672 62.100 -0.079 0.000 1.166 106 T CB -0.537 68.285 68.868 -0.076 0.000 0.863 106 T HN 0.209 nan 8.240 nan 0.000 0.415 107 L N 0.735 121.940 121.223 -0.030 0.000 2.042 107 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 107 L C 3.035 179.924 176.870 0.032 0.000 1.076 107 L CA 1.396 56.227 54.840 -0.015 0.000 0.749 107 L CB -1.214 40.860 42.059 0.025 0.000 0.893 107 L HN 0.414 nan 8.230 nan 0.000 0.432 108 G N -0.369 108.434 108.800 0.005 0.000 2.491 108 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 108 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 108 G C 1.532 176.480 174.900 0.079 0.000 1.180 108 G CA 1.536 46.653 45.100 0.029 0.000 0.774 108 G HN 0.326 nan 8.290 nan 0.000 0.562 109 T N 1.454 116.023 114.554 0.025 0.000 2.652 109 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 109 T C 2.382 177.104 174.700 0.036 0.000 1.039 109 T CA 1.268 63.379 62.100 0.019 0.000 1.153 109 T CB -0.267 68.589 68.868 -0.020 0.000 0.863 109 T HN 0.261 nan 8.240 nan 0.000 0.428 110 I N 0.395 120.970 120.570 0.008 0.000 2.113 110 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 110 I C 2.128 178.311 176.117 0.110 0.000 1.064 110 I CA 1.618 62.923 61.300 0.009 0.000 1.320 110 I CB -0.467 37.457 38.000 -0.127 0.000 1.028 110 I HN 0.126 nan 8.210 nan 0.000 0.406 111 F N 1.198 121.165 119.950 0.028 0.000 2.411 111 F HA -0.238 4.290 4.527 0.002 0.000 0.299 111 F C 2.099 177.931 175.800 0.053 0.000 1.077 111 F CA 1.761 59.805 58.000 0.074 0.000 1.439 111 F CB -0.224 38.830 39.000 0.090 0.000 1.085 111 F HN 0.045 nan 8.300 nan 0.000 0.564 112 T N -1.907 112.678 114.554 0.052 0.000 3.087 112 T HA 0.038 4.388 4.350 -0.000 0.000 0.237 112 T C 1.490 176.172 174.700 -0.030 0.000 0.990 112 T CA 0.538 62.632 62.100 -0.011 0.000 1.160 112 T CB -0.010 68.887 68.868 0.047 0.000 0.923 112 T HN -0.030 nan 8.240 nan 0.000 0.442 113 E N 1.327 121.525 120.200 -0.004 0.000 2.033 113 E HA 0.108 4.457 4.350 -0.000 0.000 0.189 113 E C 0.882 177.480 176.600 -0.004 0.000 0.979 113 E CA 0.646 57.043 56.400 -0.005 0.000 0.802 113 E CB -0.043 29.657 29.700 -0.000 0.000 0.763 113 E HN 0.342 nan 8.360 nan 0.000 0.449 114 Q N 0.085 119.892 119.800 0.012 0.000 2.395 114 Q HA 0.092 4.431 4.340 -0.000 0.000 0.271 114 Q C 1.010 177.019 176.000 0.015 0.000 1.026 114 Q CA 0.484 56.308 55.803 0.035 0.000 0.900 114 Q CB 1.022 29.814 28.738 0.090 0.000 1.266 114 Q HN 0.230 nan 8.270 nan 0.000 0.430 115 A N 3.488 126.319 122.820 0.019 0.000 1.841 115 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 115 A C 0.984 178.563 177.584 -0.008 0.000 1.199 115 A CA 1.532 53.569 52.037 -0.001 0.000 0.621 115 A CB -0.009 18.994 19.000 0.006 0.000 0.835 115 A HN 0.559 nan 8.150 nan 0.000 0.445 116 K N 0.865 121.280 120.400 0.025 0.000 2.235 116 K HA 0.364 4.684 4.320 -0.000 0.000 0.266 116 K C -3.110 173.551 176.600 0.102 0.000 0.980 116 K CA -2.343 53.962 56.287 0.029 0.000 0.849 116 K CB 1.548 34.061 32.500 0.021 0.000 1.098 116 K HN 0.123 nan 8.250 nan 0.000 0.445 117 P HA 0.067 nan 4.420 nan 0.000 0.275 117 P C -0.641 176.868 177.300 0.348 0.000 1.228 117 P CA -0.273 62.983 63.100 0.260 0.000 0.786 117 P CB 0.263 32.149 31.700 0.311 0.000 0.927 118 Y N 0.672 121.075 120.300 0.172 0.000 2.717 118 Y HA -0.035 4.515 4.550 -0.001 0.000 0.330 118 Y C 1.436 177.423 175.900 0.145 0.000 1.217 118 Y CA 0.463 58.651 58.100 0.145 0.000 1.506 118 Y CB -0.180 38.374 38.460 0.158 0.000 1.268 118 Y HN 0.389 nan 8.280 nan 0.000 0.561 119 E N 3.333 123.626 120.200 0.155 0.000 2.028 119 E HA 0.352 4.701 4.350 -0.000 0.000 0.275 119 E C -0.876 175.820 176.600 0.160 0.000 1.171 119 E CA -0.328 56.133 56.400 0.103 0.000 1.186 119 E CB -0.009 29.712 29.700 0.035 0.000 1.256 119 E HN 0.402 nan 8.360 nan 0.000 0.474 120 V N -1.556 118.495 119.914 0.229 0.000 3.159 120 V HA 0.609 4.728 4.120 -0.000 0.000 0.308 120 V C -0.776 175.421 176.094 0.172 0.000 1.190 120 V CA -1.126 61.305 62.300 0.218 0.000 1.037 120 V CB 2.409 34.410 31.823 0.297 0.000 1.060 120 V HN 0.276 nan 8.190 nan 0.000 0.437 121 E N 0.789 121.030 120.200 0.067 0.000 2.308 121 E HA 0.742 5.092 4.350 -0.000 0.000 0.275 121 E C -2.107 174.421 176.600 -0.120 0.000 0.890 121 E CA -0.649 55.756 56.400 0.008 0.000 0.754 121 E CB 2.260 31.974 29.700 0.024 0.000 1.207 121 E HN 0.724 nan 8.360 nan 0.000 0.426 122 L N 2.273 123.401 121.223 -0.160 0.000 2.301 122 L HA 0.659 4.998 4.340 -0.000 0.000 0.264 122 L C -1.150 175.565 176.870 -0.258 0.000 1.016 122 L CA -0.750 53.896 54.840 -0.324 0.000 0.821 122 L CB 2.069 43.898 42.059 -0.382 0.000 1.346 122 L HN 0.700 nan 8.230 nan 0.000 0.429 123 C N 1.844 120.933 119.300 -0.351 0.000 2.516 123 C HA 0.811 5.271 4.460 -0.000 0.000 0.338 123 C C -1.080 173.860 174.990 -0.083 0.000 1.132 123 C CA -0.509 58.429 59.018 -0.133 0.000 1.310 123 C CB 0.506 28.229 27.740 -0.028 0.000 1.898 123 C HN 0.493 nan 8.230 nan 0.000 0.452 124 V N 5.322 125.297 119.914 0.102 0.000 2.435 124 V HA 0.872 4.992 4.120 -0.000 0.000 0.290 124 V C 0.490 176.793 176.094 0.349 0.000 1.030 124 V CA -0.057 62.381 62.300 0.230 0.000 0.881 124 V CB 1.445 33.428 31.823 0.267 0.000 0.983 124 V HN 1.195 nan 8.190 nan 0.000 0.445 125 A N 3.765 126.807 122.820 0.369 0.000 2.359 125 A HA 0.771 5.091 4.320 -0.000 0.000 0.303 125 A C -0.676 177.093 177.584 0.310 0.000 1.066 125 A CA -0.572 51.669 52.037 0.339 0.000 0.730 125 A CB 1.401 20.624 19.000 0.373 0.000 1.211 125 A HN 0.842 nan 8.150 nan 0.000 0.439 126 E N 1.381 121.736 120.200 0.258 0.000 2.227 126 E HA 0.637 4.986 4.350 -0.000 0.000 0.268 126 E C -1.812 174.895 176.600 0.178 0.000 0.907 126 E CA -0.625 55.915 56.400 0.234 0.000 0.786 126 E CB 2.135 31.986 29.700 0.252 0.000 1.191 126 E HN 0.614 nan 8.360 nan 0.000 0.411 127 V N 3.524 123.547 119.914 0.181 0.000 2.569 127 V HA 0.618 4.738 4.120 -0.000 0.000 0.301 127 V C -0.346 175.854 176.094 0.177 0.000 1.044 127 V CA -0.140 62.246 62.300 0.143 0.000 0.874 127 V CB 1.115 33.009 31.823 0.118 0.000 1.002 127 V HN 0.989 nan 8.190 nan 0.000 0.424 128 A N 5.689 128.602 122.820 0.154 0.000 2.655 128 A HA -0.016 4.303 4.320 -0.000 0.000 0.226 128 A C 0.438 178.196 177.584 0.289 0.000 1.081 128 A CA 0.787 52.934 52.037 0.185 0.000 0.802 128 A CB -0.454 18.600 19.000 0.090 0.000 0.973 128 A HN 1.025 nan 8.150 nan 0.000 0.501 129 H N -0.115 119.012 119.070 0.095 0.000 2.745 129 H HA 0.046 4.601 4.556 -0.001 0.000 0.373 129 H C 1.011 176.432 175.328 0.154 0.000 1.226 129 H CA 0.163 56.285 56.048 0.122 0.000 1.435 129 H CB 0.200 30.026 29.762 0.106 0.000 1.461 129 H HN 0.794 nan 8.280 nan 0.000 0.616 130 Y N 1.884 122.272 120.300 0.147 0.000 1.940 130 Y HA -0.311 4.239 4.550 -0.001 0.000 0.250 130 Y C 2.296 178.240 175.900 0.074 0.000 1.132 130 Y CA 2.052 60.202 58.100 0.084 0.000 1.079 130 Y CB -1.008 37.486 38.460 0.057 0.000 0.940 130 Y HN 0.758 nan 8.280 nan 0.000 0.490 131 G N 0.175 108.867 108.800 -0.182 0.000 2.511 131 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 131 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 131 G C 0.576 175.405 174.900 -0.119 0.000 1.218 131 G CA 0.566 45.492 45.100 -0.290 0.000 0.788 131 G HN 0.562 nan 8.290 nan 0.000 0.560 132 E N 1.336 121.520 120.200 -0.027 0.000 2.565 132 E HA 0.043 4.393 4.350 -0.000 0.000 0.268 132 E C -0.492 176.104 176.600 -0.007 0.000 1.000 132 E CA 0.791 57.181 56.400 -0.016 0.000 0.964 132 E CB 0.206 29.898 29.700 -0.014 0.000 0.955 132 E HN 0.285 nan 8.360 nan 0.000 0.459 133 T N 2.067 116.611 114.554 -0.016 0.000 2.809 133 T HA 0.618 4.968 4.350 -0.000 0.000 0.284 133 T C -0.637 174.060 174.700 -0.005 0.000 0.992 133 T CA -1.035 61.061 62.100 -0.008 0.000 0.957 133 T CB 1.677 70.535 68.868 -0.017 0.000 0.942 133 T HN 0.419 nan 8.240 nan 0.000 0.439 134 K N 1.170 121.574 120.400 0.006 0.000 2.551 134 K HA 0.465 4.785 4.320 -0.000 0.000 0.269 134 K C -0.945 175.662 176.600 0.013 0.000 0.949 134 K CA -0.842 55.449 56.287 0.006 0.000 0.849 134 K CB 1.757 34.259 32.500 0.004 0.000 1.411 134 K HN 0.385 nan 8.250 nan 0.000 0.432 135 R N 3.490 123.996 120.500 0.010 0.000 2.399 135 R HA 0.165 4.505 4.340 -0.000 0.000 0.324 135 R C -2.064 174.245 176.300 0.014 0.000 1.030 135 R CA -1.315 54.794 56.100 0.014 0.000 0.984 135 R CB -0.028 30.277 30.300 0.009 0.000 0.961 135 R HN 0.538 nan 8.270 nan 0.000 0.433 136 P HA -0.007 nan 4.420 nan 0.000 0.262 136 P C -0.596 176.701 177.300 -0.004 0.000 1.182 136 P CA 0.302 63.416 63.100 0.023 0.000 0.761 136 P CB 0.644 32.353 31.700 0.016 0.000 0.795 137 E N 2.354 122.547 120.200 -0.012 0.000 2.183 137 E HA 0.503 4.852 4.350 -0.000 0.000 0.271 137 E C -0.944 175.552 176.600 -0.173 0.000 0.919 137 E CA -0.735 55.588 56.400 -0.129 0.000 0.781 137 E CB 0.885 30.506 29.700 -0.131 0.000 1.140 137 E HN 0.377 nan 8.360 nan 0.000 0.402 138 L N 4.121 125.146 121.223 -0.330 0.000 2.365 138 L HA 0.512 4.852 4.340 -0.000 0.000 0.273 138 L C -1.237 175.364 176.870 -0.449 0.000 1.000 138 L CA -0.991 53.703 54.840 -0.242 0.000 0.819 138 L CB 1.148 43.121 42.059 -0.143 0.000 1.284 138 L HN 0.608 nan 8.230 nan 0.000 0.418 139 Y N 1.234 121.537 120.300 0.005 0.000 2.425 139 Y HA 0.518 5.068 4.550 -0.001 0.000 0.344 139 Y C -0.169 175.710 175.900 -0.035 0.000 0.969 139 Y CA -0.706 57.386 58.100 -0.013 0.000 1.052 139 Y CB 2.174 40.645 38.460 0.019 0.000 1.215 139 Y HN 0.433 nan 8.280 nan 0.000 0.451 140 R N 3.271 123.828 120.500 0.094 0.000 2.310 140 R HA 0.655 4.995 4.340 -0.000 0.000 0.324 140 R C -1.856 174.445 176.300 0.002 0.000 0.955 140 R CA -0.691 55.415 56.100 0.010 0.000 0.830 140 R CB 0.514 30.790 30.300 -0.040 0.000 1.154 140 R HN 0.651 nan 8.270 nan 0.000 0.458 141 I N 3.799 124.353 120.570 -0.027 0.000 2.362 141 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 141 I C 0.718 176.794 176.117 -0.068 0.000 0.994 141 I CA -0.352 60.923 61.300 -0.042 0.000 1.158 141 I CB 1.813 39.802 38.000 -0.019 0.000 1.315 141 I HN 0.593 nan 8.210 nan 0.000 0.451 142 T N 1.686 116.172 114.554 -0.115 0.000 2.862 142 T HA 0.290 4.640 4.350 -0.000 0.000 0.276 142 T C 1.255 175.852 174.700 -0.171 0.000 0.974 142 T CA -0.310 61.694 62.100 -0.160 0.000 0.966 142 T CB 0.565 69.237 68.868 -0.326 0.000 1.072 142 T HN 0.594 nan 8.240 nan 0.000 0.538 143 Y N 0.432 120.697 120.300 -0.058 0.000 2.256 143 Y HA -0.043 4.507 4.550 -0.000 0.000 0.288 143 Y C 1.859 177.664 175.900 -0.158 0.000 1.155 143 Y CA 1.440 59.527 58.100 -0.021 0.000 1.203 143 Y CB -0.865 37.625 38.460 0.050 0.000 0.980 143 Y HN 0.688 nan 8.280 nan 0.000 0.530 144 D N -0.505 119.340 120.400 -0.924 0.000 2.340 144 D HA 0.126 4.765 4.640 -0.000 0.000 0.220 144 D C 1.736 177.706 176.300 -0.550 0.000 1.039 144 D CA 0.803 54.117 54.000 -1.142 0.000 0.866 144 D CB 0.125 40.026 40.800 -1.498 0.000 0.913 144 D HN 0.599 nan 8.370 nan 0.000 0.523 145 G N 0.149 108.746 108.800 -0.339 0.000 2.194 145 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.236 145 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.236 145 G C 0.373 175.170 174.900 -0.172 0.000 0.987 145 G CA 0.160 45.153 45.100 -0.179 0.000 0.635 145 G HN 0.401 nan 8.290 nan 0.000 0.520 146 S N 0.602 116.157 115.700 -0.242 0.000 2.563 146 S HA 0.524 4.994 4.470 -0.000 0.000 0.284 146 S C 0.112 174.637 174.600 -0.126 0.000 1.331 146 S CA 0.470 58.562 58.200 -0.180 0.000 1.047 146 S CB 1.321 64.392 63.200 -0.216 0.000 0.859 146 S HN 0.706 nan 8.310 nan 0.000 0.514 147 I N 1.669 122.191 120.570 -0.079 0.000 2.607 147 I HA 0.658 4.827 4.170 -0.000 0.000 0.290 147 I C -0.959 175.153 176.117 -0.008 0.000 1.129 147 I CA -0.507 60.774 61.300 -0.031 0.000 1.042 147 I CB 1.267 39.258 38.000 -0.015 0.000 1.242 147 I HN 0.722 nan 8.210 nan 0.000 0.421 148 A N 6.158 128.984 122.820 0.010 0.000 2.539 148 A HA 0.723 5.042 4.320 -0.000 0.000 0.296 148 A C -1.573 176.019 177.584 0.013 0.000 1.073 148 A CA -0.633 51.402 52.037 -0.003 0.000 0.700 148 A CB 1.592 20.559 19.000 -0.055 0.000 1.296 148 A HN 0.667 nan 8.150 nan 0.000 0.405 149 D N 1.575 121.949 120.400 -0.045 0.000 2.425 149 D HA 0.469 5.109 4.640 -0.000 0.000 0.240 149 D C -0.708 175.445 176.300 -0.246 0.000 1.080 149 D CA -0.292 53.593 54.000 -0.191 0.000 0.836 149 D CB 1.438 42.024 40.800 -0.355 0.000 1.125 149 D HN 0.274 nan 8.370 nan 0.000 0.525 150 E N 2.452 122.489 120.200 -0.273 0.000 2.313 150 E HA 0.226 4.576 4.350 -0.000 0.000 0.276 150 E C -1.463 174.941 176.600 -0.326 0.000 1.031 150 E CA -1.704 54.503 56.400 -0.322 0.000 0.857 150 E CB 1.550 31.020 29.700 -0.383 0.000 1.040 150 E HN 0.305 nan 8.360 nan 0.000 0.408 151 P HA 0.017 nan 4.420 nan 0.000 0.240 151 P C 0.054 177.211 177.300 -0.238 0.000 1.190 151 P CA 1.139 64.032 63.100 -0.344 0.000 0.781 151 P CB 0.442 31.867 31.700 -0.458 0.000 0.931 152 H N -1.576 117.340 119.070 -0.258 0.000 2.258 152 H HA 0.295 4.850 4.556 -0.000 0.000 0.250 152 H C 0.173 175.380 175.328 -0.202 0.000 0.908 152 H CA -0.104 55.763 56.048 -0.302 0.000 1.096 152 H CB 0.570 30.003 29.762 -0.549 0.000 1.422 152 H HN 0.046 nan 8.280 nan 0.000 0.469 153 F N -0.655 119.168 119.950 -0.212 0.000 2.703 153 F HA 0.601 5.128 4.527 -0.001 0.000 0.308 153 F C -2.148 173.582 175.800 -0.116 0.000 1.126 153 F CA -1.345 56.557 58.000 -0.163 0.000 0.959 153 F CB 1.130 40.012 39.000 -0.197 0.000 1.297 153 F HN -0.309 nan 8.300 nan 0.000 0.441 154 V N 2.562 122.506 119.914 0.050 0.000 2.638 154 V HA 0.772 4.891 4.120 -0.000 0.000 0.306 154 V C -0.906 175.242 176.094 0.089 0.000 1.052 154 V CA -0.844 61.447 62.300 -0.015 0.000 0.885 154 V CB 1.747 33.543 31.823 -0.044 0.000 0.999 154 V HN 0.837 nan 8.190 nan 0.000 0.424 155 V N 5.723 125.682 119.914 0.074 0.000 2.680 155 V HA 0.769 4.889 4.120 -0.000 0.000 0.309 155 V C -0.253 175.861 176.094 0.033 0.000 1.052 155 V CA -0.467 61.881 62.300 0.080 0.000 0.908 155 V CB 1.773 33.668 31.823 0.121 0.000 1.001 155 V HN 0.986 nan 8.190 nan 0.000 0.431 156 M N 2.022 121.636 119.600 0.023 0.000 2.562 156 M HA 0.824 5.304 4.480 -0.000 0.000 0.281 156 M C -0.266 176.039 176.300 0.008 0.000 1.195 156 M CA -0.314 54.990 55.300 0.008 0.000 0.888 156 M CB 2.190 34.778 32.600 -0.020 0.000 1.731 156 M HN 1.340 nan 8.290 nan 0.000 0.493 157 G N 0.573 109.384 108.800 0.018 0.000 2.999 157 G HA2 0.432 4.392 3.960 -0.000 0.000 0.686 157 G HA3 0.432 4.392 3.960 -0.000 0.000 0.686 157 G C 0.171 175.089 174.900 0.030 0.000 1.057 157 G CA 0.052 45.166 45.100 0.024 0.000 0.784 157 G HN 2.703 nan 8.290 nan 0.000 0.575 158 G N 0.713 109.533 108.800 0.033 0.000 2.569 158 G HA2 0.205 4.164 3.960 -0.000 0.000 0.259 158 G HA3 0.205 4.164 3.960 -0.000 0.000 0.259 158 G C 0.322 175.240 174.900 0.030 0.000 1.263 158 G CA 0.660 45.779 45.100 0.031 0.000 0.928 158 G HN 2.170 nan 8.290 nan 0.000 0.572 159 T N 1.051 115.622 114.554 0.028 0.000 2.728 159 T HA 0.503 4.853 4.350 -0.000 0.000 0.296 159 T C 1.757 176.475 174.700 0.031 0.000 0.940 159 T CA 0.752 62.869 62.100 0.028 0.000 1.013 159 T CB 1.158 70.040 68.868 0.024 0.000 0.912 159 T HN 1.189 nan 8.240 nan 0.000 0.484 160 T N 1.095 115.670 114.554 0.035 0.000 2.939 160 T HA -0.028 4.322 4.350 -0.000 0.000 0.254 160 T C 1.630 176.357 174.700 0.045 0.000 1.041 160 T CA 0.286 62.411 62.100 0.042 0.000 1.142 160 T CB -0.227 68.668 68.868 0.045 0.000 0.874 160 T HN 0.414 nan 8.240 nan 0.000 0.452 161 E N 2.779 123.003 120.200 0.040 0.000 2.149 161 E HA -0.147 4.203 4.350 -0.000 0.000 0.215 161 E C -0.252 176.370 176.600 0.037 0.000 1.055 161 E CA 2.392 58.815 56.400 0.038 0.000 0.870 161 E CB -1.654 28.064 29.700 0.030 0.000 0.764 161 E HN 0.524 nan 8.360 nan 0.000 0.463 162 P HA -0.059 nan 4.420 nan 0.000 0.217 162 P C 1.517 178.828 177.300 0.018 0.000 1.154 162 P CA 1.249 64.362 63.100 0.021 0.000 0.841 162 P CB -0.006 31.704 31.700 0.016 0.000 0.788 163 I N 0.229 120.813 120.570 0.023 0.000 2.226 163 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 163 I C 2.679 178.811 176.117 0.026 0.000 1.100 163 I CA 1.527 62.838 61.300 0.019 0.000 1.374 163 I CB -1.008 37.009 38.000 0.028 0.000 1.057 163 I HN -0.097 nan 8.210 nan 0.000 0.413 164 A N 0.802 123.664 122.820 0.070 0.000 1.877 164 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 164 A C 2.191 179.837 177.584 0.104 0.000 1.186 164 A CA 2.172 54.297 52.037 0.146 0.000 0.620 164 A CB -1.095 18.000 19.000 0.159 0.000 0.822 164 A HN 0.554 nan 8.150 nan 0.000 0.443 165 N N -0.007 118.730 118.700 0.062 0.000 2.084 165 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 165 N C 1.970 177.480 175.510 0.000 0.000 1.030 165 N CA 1.217 54.292 53.050 0.042 0.000 0.849 165 N CB -0.230 38.276 38.487 0.032 0.000 1.012 165 N HN 0.382 nan 8.380 nan 0.000 0.423 166 A N 1.356 124.164 122.820 -0.020 0.000 1.917 166 A HA -0.145 4.174 4.320 -0.000 0.000 0.219 166 A C 2.221 179.745 177.584 -0.101 0.000 1.182 166 A CA 1.128 53.137 52.037 -0.047 0.000 0.633 166 A CB -0.713 18.262 19.000 -0.042 0.000 0.819 166 A HN 0.364 nan 8.150 nan 0.000 0.448 167 L N -1.004 120.106 121.223 -0.189 0.000 2.131 167 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 167 L C 2.398 179.025 176.870 -0.403 0.000 1.087 167 L CA 1.137 55.714 54.840 -0.439 0.000 0.767 167 L CB -0.351 41.160 42.059 -0.913 0.000 0.917 167 L HN 0.326 nan 8.230 nan 0.000 0.441 168 K N 0.108 120.421 120.400 -0.145 0.000 2.293 168 K HA -0.237 4.083 4.320 -0.000 0.000 0.204 168 K C 1.557 178.183 176.600 0.045 0.000 1.045 168 K CA 1.583 57.916 56.287 0.076 0.000 0.933 168 K CB -0.008 32.574 32.500 0.136 0.000 0.736 168 K HN 0.506 nan 8.250 nan 0.000 0.463 169 E N -0.644 119.549 120.200 -0.011 0.000 2.279 169 E HA -0.041 4.309 4.350 -0.000 0.000 0.199 169 E C 1.817 178.404 176.600 -0.021 0.000 0.893 169 E CA 0.579 56.979 56.400 -0.001 0.000 0.978 169 E CB 0.163 29.860 29.700 -0.006 0.000 0.964 169 E HN 0.173 nan 8.360 nan 0.000 0.486 170 S N 0.574 116.241 115.700 -0.055 0.000 2.537 170 S HA -0.156 4.314 4.470 -0.000 0.000 0.240 170 S C 0.640 175.198 174.600 -0.070 0.000 0.981 170 S CA 0.060 58.220 58.200 -0.067 0.000 0.948 170 S CB -0.508 62.646 63.200 -0.077 0.000 0.759 170 S HN 0.284 nan 8.310 nan 0.000 0.531 171 Y N 3.301 123.476 120.300 -0.208 0.000 2.754 171 Y HA 0.393 4.942 4.550 -0.000 0.000 0.349 171 Y C 0.365 176.181 175.900 -0.140 0.000 1.179 171 Y CA -0.994 56.977 58.100 -0.214 0.000 1.538 171 Y CB -0.465 37.835 38.460 -0.266 0.000 1.200 171 Y HN 0.303 nan 8.280 nan 0.000 0.522 172 A N 7.043 129.517 122.820 -0.577 0.000 2.316 172 A HA 0.173 4.493 4.320 -0.000 0.000 0.311 172 A C 1.472 178.530 177.584 -0.876 0.000 1.339 172 A CA -0.421 51.297 52.037 -0.531 0.000 0.960 172 A CB -0.027 18.803 19.000 -0.284 0.000 1.152 172 A HN 0.928 nan 8.150 nan 0.000 0.547 173 E N 2.331 122.046 120.200 -0.807 0.000 2.086 173 E HA -0.252 4.098 4.350 -0.000 0.000 0.205 173 E C 0.311 176.703 176.600 -0.347 0.000 1.027 173 E CA 1.864 57.879 56.400 -0.642 0.000 0.830 173 E CB 0.131 29.687 29.700 -0.240 0.000 0.751 173 E HN 0.776 nan 8.360 nan 0.000 0.456 174 N N -0.337 118.231 118.700 -0.221 0.000 2.761 174 N HA 0.240 4.979 4.740 -0.000 0.000 0.317 174 N C -1.071 174.395 175.510 -0.073 0.000 1.546 174 N CA 0.238 53.225 53.050 -0.105 0.000 1.015 174 N CB 0.603 39.052 38.487 -0.063 0.000 1.343 174 N HN 0.187 nan 8.380 nan 0.000 0.504 175 A N -0.080 122.687 122.820 -0.088 0.000 2.429 175 A HA 0.360 4.680 4.320 -0.000 0.000 0.242 175 A C 0.684 178.320 177.584 0.086 0.000 1.088 175 A CA -0.240 51.775 52.037 -0.037 0.000 0.784 175 A CB 0.179 19.133 19.000 -0.076 0.000 1.038 175 A HN 0.425 nan 8.150 nan 0.000 0.501 176 S N -0.247 115.479 115.700 0.043 0.000 2.632 176 S HA 0.303 4.773 4.470 -0.000 0.000 0.271 176 S C 1.207 175.792 174.600 -0.025 0.000 1.260 176 S CA -0.311 57.933 58.200 0.074 0.000 1.010 176 S CB 0.511 63.722 63.200 0.018 0.000 0.965 176 S HN 1.027 nan 8.310 nan 0.000 0.534 177 L N 3.900 125.069 121.223 -0.089 0.000 1.963 177 L HA -0.082 4.258 4.340 -0.000 0.000 0.220 177 L C 2.794 179.500 176.870 -0.272 0.000 1.076 177 L CA 2.967 57.546 54.840 -0.434 0.000 0.772 177 L CB -1.636 40.273 42.059 -0.249 0.000 0.892 177 L HN 0.995 nan 8.230 nan 0.000 0.435 178 T N -1.851 112.619 114.554 -0.139 0.000 2.759 178 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 178 T C 1.504 176.148 174.700 -0.093 0.000 1.042 178 T CA 1.965 64.006 62.100 -0.099 0.000 1.140 178 T CB -0.405 68.428 68.868 -0.059 0.000 0.864 178 T HN 0.534 nan 8.240 nan 0.000 0.455 179 D N 0.670 121.019 120.400 -0.086 0.000 2.097 179 D HA 0.121 4.761 4.640 -0.000 0.000 0.197 179 D C 2.433 178.678 176.300 -0.092 0.000 0.984 179 D CA 1.293 55.248 54.000 -0.076 0.000 0.826 179 D CB -0.401 40.362 40.800 -0.061 0.000 0.973 179 D HN 0.510 nan 8.370 nan 0.000 0.460 180 A N 0.331 123.080 122.820 -0.119 0.000 1.898 180 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 180 A C 2.025 179.542 177.584 -0.112 0.000 1.181 180 A CA 0.865 52.834 52.037 -0.114 0.000 0.620 180 A CB -0.744 18.176 19.000 -0.134 0.000 0.819 180 A HN 0.247 nan 8.150 nan 0.000 0.442 181 L N -0.001 121.137 121.223 -0.142 0.000 1.989 181 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 181 L C 2.380 179.209 176.870 -0.068 0.000 1.071 181 L CA 2.670 57.448 54.840 -0.102 0.000 0.749 181 L CB -0.809 41.185 42.059 -0.108 0.000 0.890 181 L HN 0.433 nan 8.230 nan 0.000 0.431 182 R N -0.151 120.309 120.500 -0.068 0.000 2.115 182 R HA -0.225 4.115 4.340 -0.000 0.000 0.239 182 R C 2.176 178.445 176.300 -0.051 0.000 1.133 182 R CA 2.532 58.600 56.100 -0.053 0.000 0.935 182 R CB -0.716 29.552 30.300 -0.053 0.000 0.853 182 R HN 0.450 nan 8.270 nan 0.000 0.433 183 I N 0.671 121.205 120.570 -0.060 0.000 2.151 183 I HA -0.285 3.884 4.170 -0.000 0.000 0.243 183 I C 2.385 178.468 176.117 -0.056 0.000 1.080 183 I CA 1.844 63.107 61.300 -0.062 0.000 1.339 183 I CB -1.771 36.185 38.000 -0.072 0.000 1.039 183 I HN 0.416 nan 8.210 nan 0.000 0.409 184 A N 0.837 123.628 122.820 -0.050 0.000 1.835 184 A HA -0.165 4.154 4.320 -0.000 0.000 0.215 184 A C 2.519 180.088 177.584 -0.026 0.000 1.199 184 A CA 2.414 54.429 52.037 -0.036 0.000 0.615 184 A CB -1.171 17.813 19.000 -0.025 0.000 0.838 184 A HN 0.236 nan 8.150 nan 0.000 0.444 185 V N 0.107 120.007 119.914 -0.023 0.000 2.324 185 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 185 V C 3.026 179.110 176.094 -0.016 0.000 1.060 185 V CA 2.225 64.516 62.300 -0.014 0.000 1.042 185 V CB -1.540 30.274 31.823 -0.015 0.000 0.650 185 V HN 0.649 nan 8.190 nan 0.000 0.450 186 A N 0.153 122.958 122.820 -0.024 0.000 1.877 186 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 186 A C 2.443 180.011 177.584 -0.025 0.000 1.186 186 A CA 2.093 54.115 52.037 -0.024 0.000 0.620 186 A CB -0.928 18.054 19.000 -0.030 0.000 0.822 186 A HN 0.615 nan 8.150 nan 0.000 0.443 187 A N -0.755 122.044 122.820 -0.036 0.000 2.024 187 A HA -0.052 4.267 4.320 -0.000 0.000 0.220 187 A C 2.185 179.756 177.584 -0.021 0.000 1.164 187 A CA 1.530 53.542 52.037 -0.041 0.000 0.643 187 A CB -0.497 18.459 19.000 -0.073 0.000 0.806 187 A HN 0.547 nan 8.150 nan 0.000 0.451 188 L N -1.193 120.023 121.223 -0.012 0.000 2.095 188 L HA -0.059 4.281 4.340 -0.000 0.000 0.204 188 L C 2.659 179.531 176.870 0.004 0.000 1.080 188 L CA 0.832 55.673 54.840 0.002 0.000 0.759 188 L CB -0.253 41.811 42.059 0.008 0.000 0.914 188 L HN 0.316 nan 8.230 nan 0.000 0.439 189 R N -0.225 120.275 120.500 -0.000 0.000 2.211 189 R HA -0.186 4.154 4.340 -0.000 0.000 0.240 189 R C 2.142 178.442 176.300 0.001 0.000 1.144 189 R CA 1.031 57.132 56.100 0.001 0.000 0.992 189 R CB -0.460 29.838 30.300 -0.003 0.000 0.869 189 R HN 0.442 nan 8.270 nan 0.000 0.462 190 A N 0.782 123.601 122.820 -0.002 0.000 2.019 190 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 190 A C 1.406 178.993 177.584 0.006 0.000 1.164 190 A CA 1.463 53.499 52.037 -0.001 0.000 0.644 190 A CB -0.150 18.847 19.000 -0.005 0.000 0.805 190 A HN 0.358 nan 8.150 nan 0.000 0.449 191 G N -0.693 108.112 108.800 0.009 0.000 3.428 191 G HA2 0.498 4.458 3.960 -0.000 0.000 0.344 191 G HA3 0.498 4.458 3.960 -0.000 0.000 0.344 191 G C -0.468 174.440 174.900 0.014 0.000 1.256 191 G CA 0.607 45.715 45.100 0.014 0.000 1.209 191 G HN 0.463 nan 8.290 nan 0.000 0.470 204 G N 0.998 109.801 108.800 0.005 0.000 2.338 204 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.296 204 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.296 204 G C -0.076 174.826 174.900 0.003 0.000 1.040 204 G CA 0.280 45.383 45.100 0.005 0.000 1.004 204 G HN 0.682 nan 8.290 nan 0.000 0.509 205 V N -0.272 119.645 119.914 0.005 0.000 3.295 205 V HA 0.661 4.781 4.120 -0.000 0.000 0.308 205 V C 1.845 177.942 176.094 0.004 0.000 1.068 205 V CA 0.139 62.441 62.300 0.003 0.000 1.062 205 V CB 1.407 33.232 31.823 0.003 0.000 1.162 205 V HN 1.054 nan 8.190 nan 0.000 0.456 206 A N 0.819 123.641 122.820 0.003 0.000 2.253 206 A HA 0.020 4.339 4.320 -0.000 0.000 0.203 206 A C 1.344 178.933 177.584 0.008 0.000 1.272 206 A CA 1.112 53.151 52.037 0.003 0.000 0.847 206 A CB -0.520 18.480 19.000 0.000 0.000 0.772 206 A HN 0.635 nan 8.150 nan 0.000 0.494 207 S N 0.109 115.815 115.700 0.010 0.000 2.912 207 S HA 0.547 5.017 4.470 -0.000 0.000 0.184 207 S C -0.477 174.134 174.600 0.020 0.000 1.390 207 S CA -0.542 57.666 58.200 0.013 0.000 1.088 207 S CB -1.201 62.005 63.200 0.010 0.000 1.284 207 S HN 0.620 nan 8.310 nan 0.000 0.502 208 L N -0.532 120.706 121.223 0.025 0.000 2.933 208 L HA 0.697 5.037 4.340 -0.000 0.000 0.271 208 L C -0.817 176.081 176.870 0.045 0.000 1.071 208 L CA -0.959 53.903 54.840 0.036 0.000 0.938 208 L CB 0.879 42.959 42.059 0.034 0.000 1.534 208 L HN 0.160 nan 8.230 nan 0.000 0.396 209 E N 0.142 120.380 120.200 0.062 0.000 2.151 209 E HA 0.753 5.103 4.350 -0.000 0.000 0.275 209 E C -1.776 174.877 176.600 0.089 0.000 0.936 209 E CA -0.697 55.751 56.400 0.079 0.000 0.777 209 E CB 1.834 31.596 29.700 0.103 0.000 1.108 209 E HN 0.549 nan 8.360 nan 0.000 0.401 210 V N 2.760 122.722 119.914 0.079 0.000 2.686 210 V HA 0.819 4.939 4.120 -0.000 0.000 0.306 210 V C -0.710 175.430 176.094 0.076 0.000 1.065 210 V CA -0.523 61.829 62.300 0.086 0.000 0.894 210 V CB 1.505 33.353 31.823 0.042 0.000 1.004 210 V HN 0.820 nan 8.190 nan 0.000 0.424 211 A N 3.759 126.665 122.820 0.143 0.000 2.609 211 A HA 1.007 5.327 4.320 -0.000 0.000 0.291 211 A C -1.101 176.628 177.584 0.242 0.000 1.096 211 A CA -0.383 51.699 52.037 0.075 0.000 0.684 211 A CB 2.261 21.258 19.000 -0.005 0.000 1.282 211 A HN 1.753 nan 8.150 nan 0.000 0.412 212 V N -1.788 118.220 119.914 0.156 0.000 3.078 212 V HA 0.819 4.939 4.120 -0.000 0.000 0.311 212 V C -1.286 175.042 176.094 0.390 0.000 1.138 212 V CA -0.926 61.559 62.300 0.308 0.000 1.007 212 V CB 1.707 33.663 31.823 0.221 0.000 1.045 212 V HN 0.720 nan 8.190 nan 0.000 0.432 213 L N 2.606 124.090 121.223 0.436 0.000 2.352 213 L HA 0.464 4.804 4.340 -0.000 0.000 0.272 213 L C 0.040 177.057 176.870 0.245 0.000 1.109 213 L CA 0.318 55.389 54.840 0.385 0.000 0.952 213 L CB -0.057 42.233 42.059 0.384 0.000 1.314 213 L HN 0.853 nan 8.230 nan 0.000 0.427 214 D N 2.246 122.771 120.400 0.207 0.000 2.398 214 D HA 0.174 4.814 4.640 -0.000 0.000 0.250 214 D C 1.338 177.708 176.300 0.115 0.000 1.287 214 D CA 0.325 54.415 54.000 0.150 0.000 0.992 214 D CB 1.086 41.961 40.800 0.124 0.000 1.071 214 D HN 0.552 nan 8.370 nan 0.000 0.514 215 A N 4.221 127.091 122.820 0.083 0.000 1.986 215 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 215 A C 2.051 179.724 177.584 0.148 0.000 1.171 215 A CA 1.675 53.771 52.037 0.098 0.000 0.640 215 A CB -0.567 18.459 19.000 0.043 0.000 0.811 215 A HN 0.630 nan 8.150 nan 0.000 0.451 216 N N -0.366 118.411 118.700 0.128 0.000 2.223 216 N HA -0.103 4.637 4.740 -0.000 0.000 0.185 216 N C 0.728 176.325 175.510 0.145 0.000 1.016 216 N CA 0.397 53.555 53.050 0.179 0.000 0.863 216 N CB -0.203 38.358 38.487 0.123 0.000 0.983 216 N HN 0.312 nan 8.380 nan 0.000 0.429 217 R N 0.899 121.427 120.500 0.046 0.000 2.585 217 R HA -0.015 4.325 4.340 -0.000 0.000 0.275 217 R C -1.599 174.540 176.300 -0.269 0.000 1.018 217 R CA -0.888 55.163 56.100 -0.082 0.000 1.072 217 R CB -0.030 30.258 30.300 -0.020 0.000 0.953 217 R HN 0.255 nan 8.270 nan 0.000 0.419 218 P HA -0.153 nan 4.420 nan 0.000 0.205 218 P C 1.038 178.167 177.300 -0.285 0.000 1.181 218 P CA 1.306 63.967 63.100 -0.732 0.000 0.933 218 P CB 0.175 31.580 31.700 -0.491 0.000 0.775 219 R N -1.335 119.063 120.500 -0.171 0.000 1.921 219 R HA 0.197 4.537 4.340 -0.000 0.000 0.190 219 R C 0.743 176.994 176.300 -0.081 0.000 1.595 219 R CA -0.068 55.969 56.100 -0.105 0.000 1.236 219 R CB 0.034 30.277 30.300 -0.095 0.000 1.010 219 R HN -0.134 nan 8.270 nan 0.000 0.482 220 R N 1.392 121.852 120.500 -0.066 0.000 2.402 220 R HA 0.085 4.425 4.340 -0.000 0.000 0.331 220 R C -0.291 176.035 176.300 0.044 0.000 1.040 220 R CA 0.177 56.264 56.100 -0.021 0.000 0.980 220 R CB 1.023 31.316 30.300 -0.011 0.000 0.967 220 R HN 0.422 nan 8.270 nan 0.000 0.440 221 A N 4.406 127.277 122.820 0.085 0.000 2.412 221 A HA 0.044 4.363 4.320 -0.000 0.000 0.253 221 A C -0.286 177.460 177.584 0.270 0.000 1.334 221 A CA -0.003 52.118 52.037 0.140 0.000 0.929 221 A CB -0.158 18.924 19.000 0.137 0.000 0.983 221 A HN 0.532 nan 8.150 nan 0.000 0.508 222 F N 0.100 120.087 119.950 0.062 0.000 2.508 222 F HA 0.708 5.234 4.527 -0.000 0.000 0.325 222 F C 0.045 175.888 175.800 0.072 0.000 1.090 222 F CA -1.396 56.658 58.000 0.090 0.000 0.945 222 F CB 1.326 40.373 39.000 0.078 0.000 1.156 222 F HN 0.160 nan 8.300 nan 0.000 0.463 223 R N 5.417 125.608 120.500 -0.514 0.000 2.522 223 R HA 0.377 4.717 4.340 -0.000 0.000 0.273 223 R C -1.423 174.533 176.300 -0.574 0.000 1.133 223 R CA -0.721 55.123 56.100 -0.427 0.000 0.969 223 R CB 1.530 31.741 30.300 -0.149 0.000 1.235 223 R HN 0.832 nan 8.270 nan 0.000 0.433 224 R N 3.502 123.714 120.500 -0.480 0.000 2.410 224 R HA 0.310 4.650 4.340 -0.000 0.000 0.288 224 R C -0.122 176.092 176.300 -0.143 0.000 1.051 224 R CA -0.730 55.189 56.100 -0.301 0.000 1.021 224 R CB 0.759 30.948 30.300 -0.185 0.000 1.032 224 R HN 0.300 nan 8.270 nan 0.000 0.481 225 I N 2.027 122.547 120.570 -0.082 0.000 2.308 225 I HA -0.011 4.158 4.170 -0.000 0.000 0.293 225 I C 1.202 177.302 176.117 -0.027 0.000 1.078 225 I CA 0.550 61.823 61.300 -0.046 0.000 1.292 225 I CB 1.171 39.152 38.000 -0.031 0.000 1.423 225 I HN 0.602 nan 8.210 nan 0.000 0.493 226 T N 3.903 118.441 114.554 -0.027 0.000 2.619 226 T HA 0.136 4.486 4.350 -0.000 0.000 0.330 226 T C 1.504 176.199 174.700 -0.008 0.000 1.037 226 T CA 0.497 62.588 62.100 -0.015 0.000 1.005 226 T CB 0.528 69.387 68.868 -0.015 0.000 1.084 226 T HN 0.757 nan 8.240 nan 0.000 0.521 227 G N 0.102 108.900 108.800 -0.004 0.000 2.395 227 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.214 227 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.214 227 G C 1.950 176.847 174.900 -0.005 0.000 1.177 227 G CA 0.999 46.097 45.100 -0.002 0.000 0.794 227 G HN 0.802 nan 8.290 nan 0.000 0.532 228 S N 1.475 117.171 115.700 -0.006 0.000 2.345 228 S HA 0.166 4.636 4.470 -0.000 0.000 0.219 228 S C 2.646 177.240 174.600 -0.009 0.000 1.031 228 S CA 1.447 59.642 58.200 -0.007 0.000 0.984 228 S CB -0.690 62.507 63.200 -0.006 0.000 0.874 228 S HN 0.527 nan 8.310 nan 0.000 0.451 229 A N 1.920 124.733 122.820 -0.011 0.000 1.972 229 A HA 0.131 4.451 4.320 -0.000 0.000 0.219 229 A C 2.233 179.807 177.584 -0.017 0.000 1.169 229 A CA 1.271 53.299 52.037 -0.014 0.000 0.635 229 A CB -0.925 18.066 19.000 -0.016 0.000 0.810 229 A HN 0.569 nan 8.150 nan 0.000 0.446 230 L N -0.763 120.450 121.223 -0.016 0.000 1.990 230 L HA -0.299 4.041 4.340 -0.000 0.000 0.213 230 L C 2.672 179.531 176.870 -0.018 0.000 1.072 230 L CA 2.084 56.913 54.840 -0.018 0.000 0.755 230 L CB -0.384 41.668 42.059 -0.012 0.000 0.889 230 L HN 0.369 nan 8.230 nan 0.000 0.432 231 Q N -0.123 119.669 119.800 -0.014 0.000 2.133 231 Q HA -0.276 4.064 4.340 -0.000 0.000 0.208 231 Q C 2.283 178.274 176.000 -0.016 0.000 0.991 231 Q CA 1.933 57.728 55.803 -0.013 0.000 0.867 231 Q CB -0.588 28.145 28.738 -0.010 0.000 0.911 231 Q HN 0.750 nan 8.270 nan 0.000 0.417 232 A N -0.051 122.759 122.820 -0.016 0.000 2.032 232 A HA -0.161 4.159 4.320 -0.000 0.000 0.221 232 A C 1.804 179.375 177.584 -0.022 0.000 1.165 232 A CA 1.390 53.417 52.037 -0.017 0.000 0.645 232 A CB -0.193 18.798 19.000 -0.015 0.000 0.807 232 A HN 0.302 nan 8.150 nan 0.000 0.453 233 L N -1.925 119.282 121.223 -0.027 0.000 2.672 233 L HA 0.336 4.676 4.340 -0.000 0.000 0.236 233 L C 0.531 177.378 176.870 -0.037 0.000 1.092 233 L CA -0.087 54.731 54.840 -0.037 0.000 0.887 233 L CB -0.343 41.686 42.059 -0.050 0.000 1.168 233 L HN 0.300 nan 8.230 nan 0.000 0.502 234 L N 0.369 121.574 121.223 -0.029 0.000 2.483 234 L HA 0.138 4.477 4.340 -0.000 0.000 0.276 234 L C 0.199 177.054 176.870 -0.025 0.000 1.213 234 L CA 0.310 55.135 54.840 -0.026 0.000 0.843 234 L CB 0.827 42.875 42.059 -0.018 0.000 1.107 234 L HN -0.135 nan 8.230 nan 0.000 0.487 235 V N 4.810 124.709 119.914 -0.025 0.000 2.530 235 V HA 0.197 4.316 4.120 -0.000 0.000 0.282 235 V C -0.056 176.027 176.094 -0.018 0.000 1.048 235 V CA -0.549 61.737 62.300 -0.024 0.000 0.997 235 V CB 1.180 32.987 31.823 -0.027 0.000 0.987 235 V HN 0.953 nan 8.190 nan 0.000 0.477 236 D N 4.248 124.638 120.400 -0.017 0.000 2.382 236 D HA 0.361 5.001 4.640 -0.000 0.000 0.245 236 D C 0.124 176.416 176.300 -0.013 0.000 1.120 236 D CA 0.195 54.187 54.000 -0.013 0.000 0.890 236 D CB 0.955 41.748 40.800 -0.013 0.000 1.201 236 D HN 0.840 nan 8.370 nan 0.000 0.433 237 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 237 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 237 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 237 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481