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 2fhh_1_A 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 0.003 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 P HA -0.219 nan 4.420 nan 0.000 0.220 9 P C 1.496 178.806 177.300 0.017 0.000 1.155 9 P CA 1.636 64.740 63.100 0.006 0.000 0.880 9 P CB 0.218 31.923 31.700 0.009 0.000 0.790 10 E N -0.948 119.265 120.200 0.022 0.000 2.028 10 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 10 E C 2.248 178.869 176.600 0.035 0.000 0.988 10 E CA 0.790 57.210 56.400 0.033 0.000 0.799 10 E CB -0.302 29.415 29.700 0.028 0.000 0.755 10 E HN 0.174 nan 8.360 nan 0.000 0.447 11 Q N -0.171 119.644 119.800 0.025 0.000 2.167 11 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 11 Q C 2.025 178.036 176.000 0.018 0.000 0.970 11 Q CA 1.092 56.909 55.803 0.023 0.000 0.855 11 Q CB -0.036 28.711 28.738 0.015 0.000 0.911 11 Q HN 0.306 nan 8.270 nan 0.000 0.438 12 A N 0.925 123.749 122.820 0.007 0.000 1.883 12 A HA -0.207 4.112 4.320 -0.000 0.000 0.217 12 A C 2.026 179.599 177.584 -0.018 0.000 1.186 12 A CA 1.653 53.682 52.037 -0.013 0.000 0.624 12 A CB -0.503 18.482 19.000 -0.024 0.000 0.822 12 A HN 0.350 nan 8.150 nan 0.000 0.444 13 M N -1.205 118.402 119.600 0.013 0.000 2.279 13 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 13 M C 2.161 178.548 176.300 0.144 0.000 1.062 13 M CA 1.306 56.644 55.300 0.062 0.000 1.099 13 M CB -1.041 31.648 32.600 0.149 0.000 1.394 13 M HN 0.459 nan 8.290 nan 0.000 0.426 14 R N 0.440 121.001 120.500 0.101 0.000 2.090 14 R HA -0.082 4.258 4.340 -0.000 0.000 0.228 14 R C 2.010 178.360 176.300 0.083 0.000 1.110 14 R CA 0.965 57.130 56.100 0.108 0.000 0.973 14 R CB 0.157 30.501 30.300 0.073 0.000 0.869 14 R HN 0.466 nan 8.270 nan 0.000 0.440 15 E N -0.066 120.158 120.200 0.039 0.000 2.072 15 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 15 E C 2.013 178.612 176.600 -0.001 0.000 0.985 15 E CA 0.673 57.080 56.400 0.012 0.000 0.801 15 E CB 0.052 29.747 29.700 -0.009 0.000 0.750 15 E HN 0.231 nan 8.360 nan 0.000 0.452 16 R N 0.889 121.372 120.500 -0.028 0.000 2.082 16 R HA -0.078 4.261 4.340 -0.000 0.000 0.234 16 R C 2.491 178.845 176.300 0.091 0.000 1.136 16 R CA 1.060 57.107 56.100 -0.089 0.000 0.935 16 R CB -1.137 28.894 30.300 -0.449 0.000 0.842 16 R HN 0.052 nan 8.270 nan 0.000 0.430 17 S N 1.183 117.069 115.700 0.310 0.000 2.365 17 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 17 S C 1.810 176.412 174.600 0.002 0.000 1.039 17 S CA 1.192 59.580 58.200 0.314 0.000 1.033 17 S CB -0.137 63.310 63.200 0.413 0.000 0.887 17 S HN 0.300 nan 8.310 nan 0.000 0.447 18 E N 0.955 121.180 120.200 0.041 0.000 2.033 18 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 18 E C 2.168 178.735 176.600 -0.054 0.000 1.011 18 E CA 1.127 57.527 56.400 -0.001 0.000 0.815 18 E CB -0.662 29.048 29.700 0.017 0.000 0.755 18 E HN 0.442 nan 8.360 nan 0.000 0.451 19 L N 0.464 121.655 121.223 -0.052 0.000 1.997 19 L HA -0.278 4.062 4.340 -0.000 0.000 0.216 19 L C 2.384 179.191 176.870 -0.105 0.000 1.074 19 L CA 2.258 57.062 54.840 -0.060 0.000 0.763 19 L CB -0.368 41.663 42.059 -0.047 0.000 0.890 19 L HN 0.122 nan 8.230 nan 0.000 0.434 20 A N -0.445 122.257 122.820 -0.196 0.000 1.858 20 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 20 A C 2.464 179.849 177.584 -0.332 0.000 1.190 20 A CA 1.810 53.652 52.037 -0.325 0.000 0.617 20 A CB -0.758 17.839 19.000 -0.671 0.000 0.827 20 A HN 0.472 nan 8.150 nan 0.000 0.443 21 R N -0.069 120.196 120.500 -0.393 0.000 2.120 21 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 21 R C 2.062 178.339 176.300 -0.038 0.000 1.123 21 R CA 1.764 57.778 56.100 -0.143 0.000 0.975 21 R CB -0.281 30.008 30.300 -0.017 0.000 0.866 21 R HN 0.588 nan 8.270 nan 0.000 0.446 22 K N -1.081 119.292 120.400 -0.045 0.000 2.026 22 K HA -0.079 4.240 4.320 -0.000 0.000 0.208 22 K C 2.067 178.664 176.600 -0.006 0.000 1.048 22 K CA 1.397 57.675 56.287 -0.014 0.000 0.929 22 K CB -0.426 32.066 32.500 -0.015 0.000 0.713 22 K HN 0.284 nan 8.250 nan 0.000 0.439 23 G N 1.825 110.614 108.800 -0.018 0.000 2.469 23 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 23 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 23 G C 1.391 176.307 174.900 0.028 0.000 1.150 23 G CA 0.841 45.943 45.100 0.002 0.000 0.763 23 G HN 0.087 nan 8.290 nan 0.000 0.561 24 I N 1.906 122.495 120.570 0.031 0.000 2.226 24 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 24 I C 3.246 179.396 176.117 0.054 0.000 1.100 24 I CA 1.072 62.409 61.300 0.062 0.000 1.374 24 I CB -1.525 36.529 38.000 0.089 0.000 1.057 24 I HN 0.265 nan 8.210 nan 0.000 0.413 25 A N 2.101 124.946 122.820 0.041 0.000 1.865 25 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 25 A C 2.401 180.006 177.584 0.035 0.000 1.191 25 A CA 2.072 54.131 52.037 0.037 0.000 0.623 25 A CB -0.770 18.248 19.000 0.031 0.000 0.826 25 A HN 0.566 nan 8.150 nan 0.000 0.444 26 R N -0.339 120.179 120.500 0.030 0.000 2.285 26 R HA 0.298 4.638 4.340 -0.000 0.000 0.213 26 R C 0.944 177.267 176.300 0.039 0.000 1.068 26 R CA 0.695 56.812 56.100 0.029 0.000 1.004 26 R CB -0.607 29.706 30.300 0.022 0.000 0.873 26 R HN 0.386 nan 8.270 nan 0.000 0.467 27 A N 1.796 124.647 122.820 0.051 0.000 2.296 27 A HA 0.275 4.595 4.320 -0.000 0.000 0.264 27 A C -0.209 177.412 177.584 0.061 0.000 1.097 27 A CA -0.659 51.419 52.037 0.069 0.000 0.811 27 A CB 0.493 19.552 19.000 0.098 0.000 1.072 27 A HN 0.250 nan 8.150 nan 0.000 0.495 28 K N 0.184 120.625 120.400 0.069 0.000 2.143 28 K HA 0.331 4.651 4.320 -0.000 0.000 0.239 28 K C -0.234 176.393 176.600 0.045 0.000 1.048 28 K CA 0.040 56.359 56.287 0.054 0.000 0.867 28 K CB 0.180 32.716 32.500 0.060 0.000 1.088 28 K HN 0.606 nan 8.250 nan 0.000 0.510 29 S N 0.306 116.027 115.700 0.035 0.000 2.509 29 S HA 0.461 4.931 4.470 -0.000 0.000 0.297 29 S C -0.604 174.010 174.600 0.023 0.000 1.118 29 S CA -0.958 57.259 58.200 0.028 0.000 1.074 29 S CB 1.646 64.862 63.200 0.027 0.000 1.038 29 S HN 0.293 nan 8.310 nan 0.000 0.498 30 V N 2.547 122.471 119.914 0.017 0.000 2.709 30 V HA 0.641 4.761 4.120 -0.000 0.000 0.308 30 V C -0.828 175.292 176.094 0.044 0.000 1.062 30 V CA -0.648 61.663 62.300 0.019 0.000 0.901 30 V CB 1.964 33.770 31.823 -0.029 0.000 1.003 30 V HN 0.708 nan 8.190 nan 0.000 0.425 31 V N 2.538 122.494 119.914 0.071 0.000 2.760 31 V HA 0.929 5.049 4.120 -0.000 0.000 0.309 31 V C -0.084 176.078 176.094 0.113 0.000 1.077 31 V CA -0.499 61.850 62.300 0.083 0.000 0.910 31 V CB 1.946 33.797 31.823 0.048 0.000 1.008 31 V HN 1.089 nan 8.190 nan 0.000 0.424 32 A N 4.910 127.792 122.820 0.103 0.000 2.386 32 A HA 1.061 5.381 4.320 -0.000 0.000 0.311 32 A C -1.133 176.457 177.584 0.009 0.000 1.068 32 A CA -0.565 51.472 52.037 -0.001 0.000 0.743 32 A CB 1.706 20.727 19.000 0.035 0.000 1.258 32 A HN 1.387 nan 8.150 nan 0.000 0.429 33 L N -1.076 120.121 121.223 -0.044 0.000 2.518 33 L HA 0.942 5.282 4.340 -0.000 0.000 0.257 33 L C -0.214 176.734 176.870 0.131 0.000 0.980 33 L CA -0.839 54.056 54.840 0.092 0.000 0.837 33 L CB 1.612 43.769 42.059 0.164 0.000 1.410 33 L HN 0.957 nan 8.230 nan 0.000 0.410 34 A N 1.362 124.328 122.820 0.243 0.000 2.328 34 A HA 0.754 5.074 4.320 -0.000 0.000 0.284 34 A C -0.861 176.975 177.584 0.421 0.000 1.160 34 A CA -0.071 52.138 52.037 0.287 0.000 0.818 34 A CB 0.012 19.155 19.000 0.238 0.000 1.087 34 A HN 1.123 nan 8.150 nan 0.000 0.504 35 Y N -1.223 119.128 120.300 0.084 0.000 2.677 35 Y HA 0.624 5.174 4.550 -0.000 0.000 0.334 35 Y C 1.011 176.920 175.900 0.015 0.000 1.154 35 Y CA -0.549 57.571 58.100 0.033 0.000 1.070 35 Y CB 0.852 39.311 38.460 -0.001 0.000 1.294 35 Y HN 0.708 nan 8.280 nan 0.000 0.475 36 A N 1.139 123.789 122.820 -0.283 0.000 1.915 36 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 36 A C 1.968 179.225 177.584 -0.546 0.000 1.198 36 A CA 2.716 54.562 52.037 -0.318 0.000 0.647 36 A CB -1.811 17.110 19.000 -0.132 0.000 0.825 36 A HN 1.294 nan 8.150 nan 0.000 0.456 37 G N -2.746 105.407 108.800 -1.078 0.000 2.650 37 G HA2 0.382 4.342 3.960 -0.000 0.000 0.214 37 G HA3 0.382 4.342 3.960 -0.000 0.000 0.214 37 G C 0.923 175.477 174.900 -0.577 0.000 1.136 37 G CA 1.075 45.747 45.100 -0.713 0.000 0.789 37 G HN 1.553 nan 8.290 nan 0.000 0.536 38 G N -1.534 106.793 108.800 -0.787 0.000 1.884 38 G HA2 0.167 4.127 3.960 -0.000 0.000 0.053 38 G HA3 0.167 4.127 3.960 -0.000 0.000 0.053 38 G C -1.215 173.678 174.900 -0.011 0.000 0.780 38 G CA 0.097 45.062 45.100 -0.225 0.000 1.118 38 G HN 0.665 nan 8.290 nan 0.000 0.344 39 V N 1.049 121.072 119.914 0.181 0.000 2.709 39 V HA 0.740 4.860 4.120 -0.000 0.000 0.308 39 V C -0.984 175.101 176.094 -0.014 0.000 1.062 39 V CA -0.564 61.792 62.300 0.093 0.000 0.901 39 V CB 1.772 33.511 31.823 -0.141 0.000 1.003 39 V HN 0.924 nan 8.190 nan 0.000 0.425 40 L N 4.451 125.556 121.223 -0.196 0.000 2.322 40 L HA 0.726 5.066 4.340 -0.000 0.000 0.281 40 L C -1.393 175.241 176.870 -0.393 0.000 1.014 40 L CA 0.183 54.839 54.840 -0.307 0.000 0.815 40 L CB 1.161 42.991 42.059 -0.382 0.000 1.247 40 L HN 0.461 nan 8.230 nan 0.000 0.421 41 F N 5.048 124.988 119.950 -0.017 0.000 2.402 41 F HA 0.649 5.176 4.527 -0.000 0.000 0.355 41 F C -0.312 175.479 175.800 -0.015 0.000 1.123 41 F CA -0.653 57.350 58.000 0.006 0.000 1.021 41 F CB 1.873 40.902 39.000 0.049 0.000 1.160 41 F HN 0.122 nan 8.300 nan 0.000 0.451 42 V N 2.919 122.933 119.914 0.167 0.000 2.577 42 V HA 0.899 5.019 4.120 -0.000 0.000 0.303 42 V C -0.671 175.472 176.094 0.083 0.000 1.042 42 V CA -0.850 61.502 62.300 0.087 0.000 0.872 42 V CB 1.634 33.471 31.823 0.023 0.000 0.998 42 V HN 0.872 nan 8.190 nan 0.000 0.423 43 A N 3.576 126.437 122.820 0.067 0.000 2.520 43 A HA 0.785 5.105 4.320 -0.000 0.000 0.298 43 A C -0.558 177.053 177.584 0.044 0.000 1.051 43 A CA -0.780 51.287 52.037 0.050 0.000 0.690 43 A CB 1.373 20.399 19.000 0.044 0.000 1.281 43 A HN 0.956 nan 8.150 nan 0.000 0.402 44 E N 1.397 121.619 120.200 0.037 0.000 2.257 44 E HA 0.413 4.763 4.350 -0.000 0.000 0.278 44 E C -0.583 176.043 176.600 0.044 0.000 1.049 44 E CA -0.431 55.990 56.400 0.034 0.000 0.876 44 E CB 0.678 30.394 29.700 0.027 0.000 1.035 44 E HN 0.422 nan 8.360 nan 0.000 0.419 45 N N 4.432 123.158 118.700 0.043 0.000 2.599 45 N HA 0.156 4.896 4.740 -0.000 0.000 0.283 45 N C -2.246 173.283 175.510 0.031 0.000 1.160 45 N CA -2.110 50.969 53.050 0.048 0.000 0.869 45 N CB 1.653 40.182 38.487 0.070 0.000 1.448 45 N HN 0.198 nan 8.380 nan 0.000 0.535 46 P HA -0.061 nan 4.420 nan 0.000 0.217 46 P C 0.497 177.798 177.300 0.002 0.000 1.150 46 P CA 0.547 63.652 63.100 0.009 0.000 0.832 46 P CB 0.240 31.942 31.700 0.004 0.000 0.787 47 S N 0.113 115.809 115.700 -0.007 0.000 2.568 47 S HA 0.031 4.501 4.470 -0.000 0.000 0.282 47 S C 1.577 176.173 174.600 -0.006 0.000 1.338 47 S CA -0.416 57.770 58.200 -0.024 0.000 1.045 47 S CB 0.508 63.668 63.200 -0.066 0.000 0.873 47 S HN 0.188 nan 8.310 nan 0.000 0.516 48 R N 1.598 122.092 120.500 -0.010 0.000 2.210 48 R HA 0.099 4.439 4.340 -0.000 0.000 0.203 48 R C 1.516 177.825 176.300 0.014 0.000 1.010 48 R CA 1.214 57.318 56.100 0.006 0.000 1.008 48 R CB -0.299 30.004 30.300 0.004 0.000 0.923 48 R HN 0.599 nan 8.270 nan 0.000 0.469 49 S N 0.613 116.310 115.700 -0.005 0.000 2.665 49 S HA 0.234 4.704 4.470 -0.000 0.000 0.240 49 S C 0.821 175.428 174.600 0.010 0.000 1.081 49 S CA -0.563 57.642 58.200 0.007 0.000 0.887 49 S CB -0.005 63.189 63.200 -0.009 0.000 0.805 49 S HN 0.110 nan 8.310 nan 0.000 0.486 50 L N 3.021 124.195 121.223 -0.082 0.000 2.462 50 L HA 0.298 4.638 4.340 -0.000 0.000 0.283 50 L C -0.108 176.816 176.870 0.091 0.000 1.166 50 L CA -0.048 54.670 54.840 -0.203 0.000 0.964 50 L CB -0.318 41.367 42.059 -0.624 0.000 1.294 50 L HN 0.288 nan 8.230 nan 0.000 0.449 51 Q N 2.119 122.104 119.800 0.308 0.000 2.235 51 Q HA 0.217 4.556 4.340 -0.000 0.000 0.250 51 Q C 0.428 176.718 176.000 0.483 0.000 0.909 51 Q CA -0.343 55.653 55.803 0.320 0.000 0.910 51 Q CB 1.750 30.631 28.738 0.239 0.000 1.223 51 Q HN 0.393 nan 8.270 nan 0.000 0.432 52 K N 1.337 121.925 120.400 0.313 0.000 2.353 52 K HA 0.263 4.582 4.320 -0.000 0.000 0.195 52 K C -0.166 176.454 176.600 0.033 0.000 1.031 52 K CA 0.353 56.738 56.287 0.165 0.000 1.079 52 K CB 0.599 33.106 32.500 0.011 0.000 0.857 52 K HN 0.457 nan 8.250 nan 0.000 0.535 53 I N 0.190 120.827 120.570 0.111 0.000 2.498 53 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 53 I C -0.559 175.661 176.117 0.173 0.000 1.032 53 I CA -0.740 60.588 61.300 0.046 0.000 1.073 53 I CB 2.164 40.168 38.000 0.007 0.000 1.251 53 I HN -0.174 nan 8.210 nan 0.000 0.426 54 S N 3.744 119.521 115.700 0.129 0.000 2.607 54 S HA 0.384 4.854 4.470 -0.000 0.000 0.273 54 S C -1.170 173.143 174.600 -0.479 0.000 1.148 54 S CA -0.662 57.490 58.200 -0.079 0.000 0.833 54 S CB 1.889 65.064 63.200 -0.041 0.000 1.130 54 S HN 0.689 nan 8.310 nan 0.000 0.470 55 E N 1.558 121.142 120.200 -1.028 0.000 2.343 55 E HA 0.387 4.737 4.350 -0.000 0.000 0.269 55 E C 0.004 176.438 176.600 -0.278 0.000 1.047 55 E CA -0.292 55.566 56.400 -0.903 0.000 0.874 55 E CB 0.646 29.779 29.700 -0.945 0.000 1.033 55 E HN 0.635 nan 8.360 nan 0.000 0.409 56 L N 2.594 123.780 121.223 -0.061 0.000 2.777 56 L HA 0.280 4.620 4.340 -0.000 0.000 0.172 56 L C 0.041 177.025 176.870 0.190 0.000 1.179 56 L CA -0.181 54.706 54.840 0.078 0.000 0.859 56 L CB 0.216 42.383 42.059 0.180 0.000 1.269 56 L HN 0.547 nan 8.230 nan 0.000 0.511 57 Y N -0.090 120.228 120.300 0.030 0.000 2.698 57 Y HA 0.197 4.747 4.550 0.000 0.000 0.332 57 Y C 0.689 176.613 175.900 0.039 0.000 1.119 57 Y CA -1.201 56.917 58.100 0.030 0.000 1.109 57 Y CB 0.943 39.431 38.460 0.047 0.000 1.308 57 Y HN 0.057 nan 8.280 nan 0.000 0.499 58 D N 0.371 120.557 120.400 -0.357 0.000 2.968 58 D HA -0.265 4.375 4.640 -0.000 0.000 0.215 58 D C 1.086 177.365 176.300 -0.034 0.000 1.086 58 D CA 2.185 56.053 54.000 -0.220 0.000 0.891 58 D CB 0.143 40.787 40.800 -0.260 0.000 1.019 58 D HN 0.431 nan 8.370 nan 0.000 0.494 59 R N -0.569 119.940 120.500 0.015 0.000 2.508 59 R HA 0.263 4.602 4.340 -0.000 0.000 0.300 59 R C 0.170 176.577 176.300 0.180 0.000 0.970 59 R CA -0.124 56.010 56.100 0.058 0.000 1.102 59 R CB 0.504 30.758 30.300 -0.077 0.000 1.246 59 R HN 0.219 nan 8.270 nan 0.000 0.539 60 V N -0.688 119.363 119.914 0.228 0.000 2.628 60 V HA 0.934 5.054 4.120 -0.000 0.000 0.306 60 V C -0.567 175.712 176.094 0.308 0.000 1.045 60 V CA -0.611 61.858 62.300 0.282 0.000 0.905 60 V CB 1.933 33.919 31.823 0.271 0.000 0.997 60 V HN 0.250 nan 8.190 nan 0.000 0.436 61 G N 3.965 112.993 108.800 0.380 0.000 2.574 61 G HA2 0.705 4.665 3.960 -0.000 0.000 0.299 61 G HA3 0.705 4.665 3.960 -0.000 0.000 0.299 61 G C -1.967 173.097 174.900 0.274 0.000 1.298 61 G CA -0.705 44.619 45.100 0.374 0.000 0.952 61 G HN 0.974 nan 8.290 nan 0.000 0.477 62 F N 0.989 120.872 119.950 -0.111 0.000 2.520 62 F HA 0.797 5.324 4.527 -0.001 0.000 0.322 62 F C -0.147 175.409 175.800 -0.407 0.000 1.103 62 F CA -0.619 57.290 58.000 -0.152 0.000 0.926 62 F CB 2.213 41.175 39.000 -0.063 0.000 1.154 62 F HN 0.793 nan 8.300 nan 0.000 0.453 63 A N 3.928 126.160 122.820 -0.980 0.000 2.547 63 A HA 0.933 5.253 4.320 -0.000 0.000 0.297 63 A C -1.870 175.150 177.584 -0.941 0.000 1.056 63 A CA -0.116 51.441 52.037 -0.801 0.000 0.688 63 A CB 1.187 19.861 19.000 -0.543 0.000 1.282 63 A HN 1.660 nan 8.150 nan 0.000 0.400 64 A N 0.310 122.638 122.820 -0.820 0.000 2.594 64 A HA 0.982 5.302 4.320 -0.000 0.000 0.295 64 A C -0.423 176.724 177.584 -0.729 0.000 1.071 64 A CA 0.042 51.616 52.037 -0.772 0.000 0.685 64 A CB 1.245 19.738 19.000 -0.845 0.000 1.285 64 A HN 2.568 nan 8.150 nan 0.000 0.405 65 A N 0.039 122.622 122.820 -0.394 0.000 2.356 65 A HA 1.028 5.348 4.320 -0.000 0.000 0.323 65 A C 0.487 178.103 177.584 0.053 0.000 1.119 65 A CA 0.218 52.152 52.037 -0.172 0.000 0.790 65 A CB 1.212 20.179 19.000 -0.054 0.000 1.273 65 A HN 2.893 nan 8.150 nan 0.000 0.452 66 G N 0.307 109.258 108.800 0.251 0.000 2.280 66 G HA2 0.092 4.052 3.960 -0.000 0.000 0.277 66 G HA3 0.092 4.052 3.960 -0.000 0.000 0.277 66 G C -0.576 174.548 174.900 0.372 0.000 1.288 66 G CA -0.391 44.886 45.100 0.296 0.000 1.075 66 G HN 0.828 nan 8.290 nan 0.000 0.480 67 K N 0.506 121.010 120.400 0.174 0.000 2.363 67 K HA 0.366 4.686 4.320 -0.000 0.000 0.289 67 K C 1.300 177.743 176.600 -0.261 0.000 1.063 67 K CA -0.166 56.125 56.287 0.007 0.000 0.967 67 K CB 0.060 32.518 32.500 -0.070 0.000 0.987 67 K HN 0.443 nan 8.250 nan 0.000 0.473 68 F N 5.526 125.185 119.950 -0.486 0.000 2.027 68 F HA -0.402 4.125 4.527 -0.000 0.000 0.297 68 F C 2.102 177.349 175.800 -0.923 0.000 1.129 68 F CA 2.522 59.884 58.000 -1.063 0.000 1.195 68 F CB -0.271 38.454 39.000 -0.458 0.000 0.960 68 F HN 0.783 nan 8.300 nan 0.000 0.485 69 N N 0.534 119.014 118.700 -0.367 0.000 2.247 69 N HA -0.263 4.477 4.740 -0.000 0.000 0.189 69 N C 1.383 176.630 175.510 -0.439 0.000 1.009 69 N CA 2.158 55.010 53.050 -0.331 0.000 0.872 69 N CB -0.907 37.505 38.487 -0.126 0.000 0.980 69 N HN 0.613 nan 8.380 nan 0.000 0.436 70 E N 0.134 120.018 120.200 -0.528 0.000 2.033 70 E HA -0.077 4.273 4.350 -0.000 0.000 0.189 70 E C 1.965 178.402 176.600 -0.272 0.000 0.979 70 E CA 1.240 57.279 56.400 -0.602 0.000 0.802 70 E CB -0.383 28.768 29.700 -0.914 0.000 0.763 70 E HN 0.572 nan 8.360 nan 0.000 0.449 71 F N 1.595 121.446 119.950 -0.164 0.000 2.234 71 F HA -0.003 4.524 4.527 -0.000 0.000 0.299 71 F C 1.712 177.428 175.800 -0.139 0.000 1.087 71 F CA 1.147 59.125 58.000 -0.036 0.000 1.340 71 F CB -0.775 38.256 39.000 0.051 0.000 1.031 71 F HN -0.105 nan 8.300 nan 0.000 0.500 72 D N 0.426 120.540 120.400 -0.477 0.000 2.178 72 D HA -0.220 4.420 4.640 -0.000 0.000 0.201 72 D C 2.103 178.254 176.300 -0.248 0.000 0.980 72 D CA 1.233 54.962 54.000 -0.452 0.000 0.842 72 D CB -0.344 39.869 40.800 -0.978 0.000 0.948 72 D HN 0.215 nan 8.370 nan 0.000 0.472 73 N N 0.083 118.673 118.700 -0.184 0.000 2.039 73 N HA -0.130 4.610 4.740 -0.000 0.000 0.193 73 N C 2.012 177.535 175.510 0.023 0.000 1.044 73 N CA 0.984 54.008 53.050 -0.043 0.000 0.847 73 N CB -0.368 38.144 38.487 0.042 0.000 1.030 73 N HN 0.278 nan 8.380 nan 0.000 0.422 74 L N 0.932 122.215 121.223 0.101 0.000 2.042 74 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 74 L C 2.776 179.671 176.870 0.041 0.000 1.076 74 L CA 1.064 55.993 54.840 0.148 0.000 0.749 74 L CB -0.438 41.695 42.059 0.123 0.000 0.893 74 L HN 0.244 nan 8.230 nan 0.000 0.432 75 R N 0.489 120.817 120.500 -0.288 0.000 2.094 75 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 75 R C 2.509 178.635 176.300 -0.291 0.000 1.137 75 R CA 1.879 57.542 56.100 -0.727 0.000 0.943 75 R CB -0.141 29.659 30.300 -0.833 0.000 0.850 75 R HN 0.291 nan 8.270 nan 0.000 0.433 76 R N -0.773 119.630 120.500 -0.162 0.000 2.091 76 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 76 R C 2.437 178.727 176.300 -0.017 0.000 1.136 76 R CA 1.381 57.435 56.100 -0.077 0.000 0.959 76 R CB -0.641 29.625 30.300 -0.055 0.000 0.856 76 R HN 0.431 nan 8.270 nan 0.000 0.437 77 G N 0.370 109.186 108.800 0.026 0.000 2.440 77 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 77 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 77 G C 1.516 176.451 174.900 0.059 0.000 1.154 77 G CA 0.955 46.090 45.100 0.059 0.000 0.767 77 G HN 0.465 nan 8.290 nan 0.000 0.552 78 G N 1.189 110.035 108.800 0.077 0.000 2.480 78 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 78 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 78 G C 1.791 176.729 174.900 0.064 0.000 1.200 78 G CA 0.947 46.058 45.100 0.018 0.000 0.782 78 G HN 0.431 nan 8.290 nan 0.000 0.554 79 I N 0.073 120.660 120.570 0.028 0.000 2.194 79 I HA -0.243 3.927 4.170 -0.000 0.000 0.246 79 I C 3.014 179.154 176.117 0.039 0.000 1.093 79 I CA 1.256 62.574 61.300 0.031 0.000 1.355 79 I CB -0.191 37.800 38.000 -0.014 0.000 1.046 79 I HN 0.156 nan 8.210 nan 0.000 0.413 80 Q N 0.339 120.161 119.800 0.037 0.000 2.050 80 Q HA -0.236 4.103 4.340 -0.000 0.000 0.202 80 Q C 2.203 178.228 176.000 0.043 0.000 0.980 80 Q CA 1.975 57.798 55.803 0.033 0.000 0.840 80 Q CB -0.476 28.285 28.738 0.038 0.000 0.898 80 Q HN 0.488 nan 8.270 nan 0.000 0.424 81 F N 0.784 120.687 119.950 -0.079 0.000 2.069 81 F HA -0.207 4.320 4.527 0.000 0.000 0.298 81 F C 2.110 177.833 175.800 -0.127 0.000 1.113 81 F CA 1.804 59.743 58.000 -0.102 0.000 1.214 81 F CB -0.595 38.317 39.000 -0.146 0.000 0.978 81 F HN 0.089 nan 8.300 nan 0.000 0.474 82 A N 0.205 122.934 122.820 -0.153 0.000 1.865 82 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 82 A C 2.113 179.406 177.584 -0.485 0.000 1.191 82 A CA 2.074 53.865 52.037 -0.410 0.000 0.623 82 A CB -1.274 17.589 19.000 -0.228 0.000 0.826 82 A HN 0.497 nan 8.150 nan 0.000 0.444 83 D N -0.751 119.563 120.400 -0.142 0.000 2.149 83 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 83 D C 2.018 178.292 176.300 -0.044 0.000 0.990 83 D CA 1.918 55.936 54.000 0.030 0.000 0.839 83 D CB -0.396 40.452 40.800 0.079 0.000 0.948 83 D HN 0.460 nan 8.370 nan 0.000 0.460 84 T N 0.807 115.281 114.554 -0.133 0.000 2.732 84 T HA -0.100 4.250 4.350 -0.000 0.000 0.261 84 T C 1.996 176.611 174.700 -0.142 0.000 1.040 84 T CA 0.495 62.528 62.100 -0.112 0.000 1.145 84 T CB 0.119 68.908 68.868 -0.132 0.000 0.866 84 T HN -0.008 nan 8.240 nan 0.000 0.427 85 R N 0.907 121.202 120.500 -0.341 0.000 2.096 85 R HA -0.067 4.273 4.340 -0.000 0.000 0.240 85 R C 2.756 178.997 176.300 -0.099 0.000 1.139 85 R CA 1.846 57.771 56.100 -0.291 0.000 0.952 85 R CB -1.283 28.630 30.300 -0.645 0.000 0.854 85 R HN 0.512 nan 8.270 nan 0.000 0.436 86 G N -0.781 107.907 108.800 -0.186 0.000 2.469 86 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.219 86 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.219 86 G C 1.483 176.443 174.900 0.099 0.000 1.150 86 G CA 0.937 46.037 45.100 -0.000 0.000 0.763 86 G HN 0.463 nan 8.290 nan 0.000 0.561 87 Y N 1.752 122.031 120.300 -0.036 0.000 2.314 87 Y HA 0.228 4.778 4.550 -0.000 0.000 0.293 87 Y C 2.852 178.674 175.900 -0.129 0.000 1.129 87 Y CA 0.945 59.016 58.100 -0.049 0.000 1.201 87 Y CB -0.118 38.312 38.460 -0.049 0.000 0.999 87 Y HN 0.247 nan 8.280 nan 0.000 0.541 88 A N -0.807 121.925 122.820 -0.146 0.000 1.898 88 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 88 A C 1.138 178.279 177.584 -0.738 0.000 1.181 88 A CA 1.809 53.552 52.037 -0.490 0.000 0.620 88 A CB -0.712 17.919 19.000 -0.615 0.000 0.819 88 A HN 0.566 nan 8.150 nan 0.000 0.442 89 Y N -1.831 118.410 120.300 -0.098 0.000 2.954 89 Y HA 0.496 5.046 4.550 -0.000 0.000 0.144 89 Y C 0.393 176.253 175.900 -0.067 0.000 0.882 89 Y CA -0.133 57.918 58.100 -0.081 0.000 1.796 89 Y CB -0.000 38.421 38.460 -0.065 0.000 1.228 89 Y HN 0.255 nan 8.280 nan 0.000 0.369 90 D N -1.722 118.777 120.400 0.165 0.000 2.602 90 D HA 0.329 4.969 4.640 -0.000 0.000 0.236 90 D C 0.335 176.730 176.300 0.159 0.000 1.209 90 D CA -0.546 53.520 54.000 0.110 0.000 0.831 90 D CB 1.418 42.272 40.800 0.090 0.000 1.478 90 D HN 0.093 nan 8.370 nan 0.000 0.438 91 R N 1.016 121.639 120.500 0.206 0.000 2.119 91 R HA -0.170 4.170 4.340 -0.000 0.000 0.246 91 R C 1.535 178.052 176.300 0.361 0.000 1.146 91 R CA 1.032 57.350 56.100 0.363 0.000 0.962 91 R CB -0.223 30.222 30.300 0.242 0.000 0.863 91 R HN 0.293 nan 8.270 nan 0.000 0.442 92 R N 1.132 121.785 120.500 0.255 0.000 2.328 92 R HA -0.074 4.266 4.340 -0.000 0.000 0.207 92 R C 0.332 176.739 176.300 0.178 0.000 1.056 92 R CA 1.088 57.350 56.100 0.269 0.000 1.016 92 R CB 0.043 30.437 30.300 0.156 0.000 0.872 92 R HN 0.282 nan 8.270 nan 0.000 0.471 93 D N -1.386 119.090 120.400 0.127 0.000 2.349 93 D HA 0.046 4.686 4.640 -0.000 0.000 0.214 93 D C -0.615 175.692 176.300 0.012 0.000 1.063 93 D CA 0.123 54.148 54.000 0.041 0.000 0.847 93 D CB 0.670 41.468 40.800 -0.004 0.000 0.933 93 D HN -0.096 nan 8.370 nan 0.000 0.513 94 V N 1.040 120.982 119.914 0.046 0.000 2.439 94 V HA 0.262 4.382 4.120 -0.000 0.000 0.282 94 V C 1.364 177.518 176.094 0.100 0.000 1.039 94 V CA -0.025 62.260 62.300 -0.025 0.000 0.913 94 V CB 1.589 33.244 31.823 -0.280 0.000 0.983 94 V HN 0.245 nan 8.190 nan 0.000 0.460 95 T N -0.479 114.124 114.554 0.082 0.000 2.955 95 T HA 0.296 4.646 4.350 -0.000 0.000 0.251 95 T C 1.535 176.312 174.700 0.128 0.000 1.002 95 T CA 1.024 63.193 62.100 0.115 0.000 0.970 95 T CB 0.613 69.523 68.868 0.070 0.000 1.091 95 T HN 1.443 nan 8.240 nan 0.000 0.495 96 G N 2.267 111.126 108.800 0.098 0.000 2.412 96 G HA2 -0.407 3.552 3.960 -0.000 0.000 0.252 96 G HA3 -0.407 3.552 3.960 -0.000 0.000 0.252 96 G C 1.272 176.132 174.900 -0.067 0.000 1.038 96 G CA 0.751 45.910 45.100 0.099 0.000 0.628 96 G HN 0.625 nan 8.290 nan 0.000 0.531 97 R N 0.860 121.297 120.500 -0.105 0.000 2.092 97 R HA 0.019 4.359 4.340 -0.000 0.000 0.231 97 R C 2.503 178.632 176.300 -0.285 0.000 1.119 97 R CA 2.291 58.149 56.100 -0.404 0.000 0.970 97 R CB -0.572 29.651 30.300 -0.129 0.000 0.864 97 R HN 0.672 nan 8.270 nan 0.000 0.440 98 Q N 0.073 119.805 119.800 -0.112 0.000 2.061 98 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 98 Q C 2.155 178.063 176.000 -0.153 0.000 0.984 98 Q CA 1.720 57.484 55.803 -0.066 0.000 0.846 98 Q CB -0.100 28.688 28.738 0.083 0.000 0.902 98 Q HN 0.158 nan 8.270 nan 0.000 0.421 99 L N 0.086 121.236 121.223 -0.123 0.000 2.083 99 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 99 L C 2.246 178.948 176.870 -0.281 0.000 1.083 99 L CA 1.787 56.470 54.840 -0.261 0.000 0.752 99 L CB -0.980 41.022 42.059 -0.095 0.000 0.899 99 L HN 0.181 nan 8.230 nan 0.000 0.433 100 A N -0.432 122.275 122.820 -0.190 0.000 1.908 100 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 100 A C 2.192 179.688 177.584 -0.146 0.000 1.181 100 A CA 1.895 53.844 52.037 -0.145 0.000 0.627 100 A CB -0.616 18.107 19.000 -0.461 0.000 0.818 100 A HN 0.484 nan 8.150 nan 0.000 0.445 101 N N 0.299 118.868 118.700 -0.219 0.000 2.025 101 N HA -0.152 4.588 4.740 -0.000 0.000 0.194 101 N C 1.820 177.210 175.510 -0.200 0.000 1.044 101 N CA 1.905 54.847 53.050 -0.180 0.000 0.851 101 N CB -0.852 37.531 38.487 -0.174 0.000 1.036 101 N HN 0.256 nan 8.380 nan 0.000 0.422 102 V N 0.930 120.637 119.914 -0.346 0.000 2.324 102 V HA -0.251 3.869 4.120 -0.000 0.000 0.250 102 V C 2.019 177.948 176.094 -0.274 0.000 1.060 102 V CA 1.531 63.553 62.300 -0.464 0.000 1.042 102 V CB -0.858 30.400 31.823 -0.942 0.000 0.650 102 V HN 0.224 nan 8.190 nan 0.000 0.450 103 Y N 0.681 120.883 120.300 -0.163 0.000 2.200 103 Y HA -0.079 4.470 4.550 -0.000 0.000 0.290 103 Y C 2.563 178.418 175.900 -0.075 0.000 1.137 103 Y CA 0.767 58.819 58.100 -0.080 0.000 1.163 103 Y CB -1.268 37.188 38.460 -0.008 0.000 0.988 103 Y HN 0.190 nan 8.280 nan 0.000 0.518 104 A N -0.480 122.380 122.820 0.065 0.000 1.933 104 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 104 A C 2.154 179.724 177.584 -0.023 0.000 1.175 104 A CA 1.836 53.873 52.037 0.000 0.000 0.628 104 A CB -0.630 18.350 19.000 -0.033 0.000 0.814 104 A HN 0.361 nan 8.150 nan 0.000 0.444 105 Q N -0.467 119.305 119.800 -0.048 0.000 2.020 105 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 105 Q C 2.238 178.214 176.000 -0.039 0.000 0.982 105 Q CA 2.445 58.215 55.803 -0.056 0.000 0.838 105 Q CB -0.903 27.779 28.738 -0.094 0.000 0.899 105 Q HN 0.641 nan 8.270 nan 0.000 0.423 106 T N 0.736 115.268 114.554 -0.035 0.000 2.643 106 T HA -0.117 4.232 4.350 -0.000 0.000 0.264 106 T C 1.811 176.483 174.700 -0.046 0.000 1.045 106 T CA 1.367 63.446 62.100 -0.036 0.000 1.155 106 T CB -0.437 68.431 68.868 -0.001 0.000 0.863 106 T HN 0.189 nan 8.240 nan 0.000 0.420 107 L N 0.752 121.965 121.223 -0.016 0.000 2.127 107 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 107 L C 2.947 179.838 176.870 0.036 0.000 1.089 107 L CA 1.241 56.075 54.840 -0.011 0.000 0.757 107 L CB -1.006 41.069 42.059 0.027 0.000 0.899 107 L HN 0.389 nan 8.230 nan 0.000 0.434 108 G N -0.823 107.986 108.800 0.016 0.000 2.459 108 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 108 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 108 G C 1.566 176.515 174.900 0.082 0.000 1.183 108 G CA 1.336 46.459 45.100 0.039 0.000 0.776 108 G HN 0.252 nan 8.290 nan 0.000 0.552 109 T N 1.274 115.846 114.554 0.030 0.000 2.684 109 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 109 T C 2.395 177.110 174.700 0.025 0.000 1.036 109 T CA 1.122 63.234 62.100 0.020 0.000 1.148 109 T CB -0.230 68.631 68.868 -0.013 0.000 0.863 109 T HN 0.230 nan 8.240 nan 0.000 0.436 110 I N 0.299 120.863 120.570 -0.011 0.000 2.151 110 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 110 I C 2.071 178.229 176.117 0.069 0.000 1.080 110 I CA 1.547 62.824 61.300 -0.038 0.000 1.339 110 I CB -0.398 37.470 38.000 -0.220 0.000 1.039 110 I HN 0.187 nan 8.210 nan 0.000 0.409 111 F N 1.051 121.002 119.950 0.003 0.000 2.494 111 F HA -0.207 4.321 4.527 0.002 0.000 0.298 111 F C 2.096 177.920 175.800 0.040 0.000 1.106 111 F CA 1.543 59.576 58.000 0.056 0.000 1.452 111 F CB -0.138 38.919 39.000 0.095 0.000 1.085 111 F HN -0.018 nan 8.300 nan 0.000 0.569 112 T N -1.528 113.055 114.554 0.048 0.000 3.111 112 T HA 0.017 4.367 4.350 -0.000 0.000 0.236 112 T C 1.482 176.159 174.700 -0.039 0.000 0.984 112 T CA 0.615 62.708 62.100 -0.013 0.000 1.195 112 T CB 0.026 68.926 68.868 0.053 0.000 0.929 112 T HN -0.005 nan 8.240 nan 0.000 0.431 113 E N 1.227 121.419 120.200 -0.014 0.000 2.033 113 E HA 0.067 4.417 4.350 -0.000 0.000 0.189 113 E C 0.773 177.360 176.600 -0.021 0.000 0.979 113 E CA 0.690 57.080 56.400 -0.017 0.000 0.802 113 E CB 0.073 29.767 29.700 -0.010 0.000 0.763 113 E HN 0.335 nan 8.360 nan 0.000 0.449 114 Q N -0.040 119.750 119.800 -0.017 0.000 2.392 114 Q HA 0.105 4.444 4.340 -0.000 0.000 0.262 114 Q C 0.957 176.948 176.000 -0.015 0.000 1.003 114 Q CA 0.452 56.254 55.803 -0.001 0.000 0.888 114 Q CB 1.184 29.940 28.738 0.030 0.000 1.260 114 Q HN 0.255 nan 8.270 nan 0.000 0.435 115 A N 3.496 126.314 122.820 -0.005 0.000 1.859 115 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 115 A C 0.999 178.566 177.584 -0.027 0.000 1.198 115 A CA 1.522 53.548 52.037 -0.019 0.000 0.629 115 A CB -0.000 18.995 19.000 -0.007 0.000 0.830 115 A HN 0.557 nan 8.150 nan 0.000 0.446 116 K N 0.830 121.234 120.400 0.006 0.000 2.235 116 K HA 0.359 4.679 4.320 -0.000 0.000 0.266 116 K C -3.043 173.600 176.600 0.072 0.000 0.980 116 K CA -2.354 53.940 56.287 0.011 0.000 0.849 116 K CB 1.473 33.982 32.500 0.015 0.000 1.098 116 K HN 0.125 nan 8.250 nan 0.000 0.445 117 P HA 0.041 nan 4.420 nan 0.000 0.272 117 P C -0.627 176.854 177.300 0.301 0.000 1.223 117 P CA -0.253 62.957 63.100 0.183 0.000 0.784 117 P CB 0.286 32.100 31.700 0.191 0.000 0.923 118 Y N 0.643 121.023 120.300 0.134 0.000 2.526 118 Y HA 0.012 4.561 4.550 -0.001 0.000 0.330 118 Y C 1.342 177.311 175.900 0.114 0.000 1.156 118 Y CA 0.128 58.294 58.100 0.111 0.000 1.419 118 Y CB -0.103 38.431 38.460 0.123 0.000 1.250 118 Y HN 0.377 nan 8.280 nan 0.000 0.540 119 E N 3.495 123.771 120.200 0.125 0.000 2.028 119 E HA 0.351 4.701 4.350 -0.000 0.000 0.275 119 E C -0.799 175.886 176.600 0.141 0.000 1.171 119 E CA -0.332 56.121 56.400 0.088 0.000 1.186 119 E CB 0.022 29.736 29.700 0.023 0.000 1.256 119 E HN 0.392 nan 8.360 nan 0.000 0.474 120 V N -1.522 118.524 119.914 0.220 0.000 3.159 120 V HA 0.612 4.732 4.120 -0.000 0.000 0.308 120 V C -0.801 175.402 176.094 0.183 0.000 1.190 120 V CA -1.085 61.350 62.300 0.224 0.000 1.037 120 V CB 2.441 34.434 31.823 0.283 0.000 1.060 120 V HN 0.306 nan 8.190 nan 0.000 0.437 121 E N 1.082 121.332 120.200 0.083 0.000 2.278 121 E HA 0.648 4.998 4.350 -0.000 0.000 0.272 121 E C -2.173 174.363 176.600 -0.106 0.000 0.890 121 E CA -0.678 55.733 56.400 0.017 0.000 0.770 121 E CB 2.168 31.887 29.700 0.032 0.000 1.212 121 E HN 0.697 nan 8.360 nan 0.000 0.415 122 L N 2.671 123.813 121.223 -0.136 0.000 2.322 122 L HA 0.582 4.922 4.340 -0.000 0.000 0.269 122 L C -0.883 175.864 176.870 -0.206 0.000 1.012 122 L CA -0.820 53.852 54.840 -0.281 0.000 0.815 122 L CB 1.774 43.658 42.059 -0.292 0.000 1.295 122 L HN 0.705 nan 8.230 nan 0.000 0.438 123 C N 2.683 121.806 119.300 -0.295 0.000 2.432 123 C HA 0.782 5.242 4.460 -0.000 0.000 0.334 123 C C -0.840 174.143 174.990 -0.012 0.000 1.155 123 C CA -0.531 58.441 59.018 -0.077 0.000 1.335 123 C CB 0.553 28.301 27.740 0.014 0.000 1.964 123 C HN 0.487 nan 8.230 nan 0.000 0.444 124 V N 5.676 125.698 119.914 0.181 0.000 2.398 124 V HA 0.818 4.938 4.120 -0.000 0.000 0.286 124 V C 0.491 176.815 176.094 0.384 0.000 1.026 124 V CA -0.081 62.401 62.300 0.302 0.000 0.868 124 V CB 1.361 33.379 31.823 0.325 0.000 0.982 124 V HN 1.117 nan 8.190 nan 0.000 0.443 125 A N 4.106 127.179 122.820 0.420 0.000 2.356 125 A HA 0.798 5.118 4.320 -0.000 0.000 0.310 125 A C -0.618 177.172 177.584 0.344 0.000 1.075 125 A CA -0.575 51.690 52.037 0.380 0.000 0.746 125 A CB 1.377 20.637 19.000 0.433 0.000 1.221 125 A HN 0.800 nan 8.150 nan 0.000 0.443 126 E N 1.101 121.465 120.200 0.272 0.000 2.227 126 E HA 0.642 4.991 4.350 -0.000 0.000 0.268 126 E C -1.901 174.806 176.600 0.178 0.000 0.907 126 E CA -0.609 55.934 56.400 0.240 0.000 0.786 126 E CB 2.296 32.146 29.700 0.250 0.000 1.191 126 E HN 0.535 nan 8.360 nan 0.000 0.411 127 V N 3.019 123.032 119.914 0.165 0.000 2.612 127 V HA 0.563 4.683 4.120 -0.000 0.000 0.301 127 V C -0.515 175.660 176.094 0.134 0.000 1.059 127 V CA -0.243 62.132 62.300 0.125 0.000 0.886 127 V CB 1.352 33.234 31.823 0.099 0.000 1.007 127 V HN 0.957 nan 8.190 nan 0.000 0.426 128 A N 5.928 128.833 122.820 0.142 0.000 2.641 128 A HA 0.021 4.341 4.320 -0.000 0.000 0.228 128 A C 0.493 178.211 177.584 0.223 0.000 1.049 128 A CA 0.672 52.827 52.037 0.197 0.000 0.779 128 A CB -0.374 18.699 19.000 0.121 0.000 0.947 128 A HN 0.986 nan 8.150 nan 0.000 0.498 129 H N 0.197 119.320 119.070 0.088 0.000 2.822 129 H HA -0.006 4.550 4.556 -0.000 0.000 0.373 129 H C 1.061 176.469 175.328 0.133 0.000 1.223 129 H CA 0.569 56.685 56.048 0.114 0.000 1.436 129 H CB 0.199 30.020 29.762 0.100 0.000 1.439 129 H HN 0.827 nan 8.280 nan 0.000 0.618 130 Y N 1.941 122.315 120.300 0.125 0.000 1.930 130 Y HA -0.313 4.237 4.550 -0.000 0.000 0.241 130 Y C 2.389 178.327 175.900 0.063 0.000 1.104 130 Y CA 2.119 60.262 58.100 0.070 0.000 1.060 130 Y CB -1.007 37.485 38.460 0.053 0.000 0.932 130 Y HN 0.769 nan 8.280 nan 0.000 0.496 131 G N 0.074 108.714 108.800 -0.267 0.000 2.446 131 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 131 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 131 G C 0.689 175.482 174.900 -0.179 0.000 1.168 131 G CA 0.576 45.452 45.100 -0.374 0.000 0.771 131 G HN 0.555 nan 8.290 nan 0.000 0.551 132 E N 0.858 121.026 120.200 -0.053 0.000 2.537 132 E HA 0.109 4.459 4.350 -0.000 0.000 0.269 132 E C -0.249 176.339 176.600 -0.020 0.000 1.038 132 E CA 0.759 57.149 56.400 -0.017 0.000 0.977 132 E CB 0.261 29.981 29.700 0.033 0.000 0.973 132 E HN 0.241 nan 8.360 nan 0.000 0.456 133 T N 1.714 116.259 114.554 -0.016 0.000 2.847 133 T HA 0.609 4.959 4.350 -0.000 0.000 0.291 133 T C -0.847 173.855 174.700 0.003 0.000 0.998 133 T CA -0.923 61.169 62.100 -0.012 0.000 0.967 133 T CB 1.385 70.236 68.868 -0.028 0.000 0.954 133 T HN 0.362 nan 8.240 nan 0.000 0.441 134 K N 1.438 121.848 120.400 0.017 0.000 2.546 134 K HA 0.466 4.786 4.320 -0.000 0.000 0.264 134 K C -0.799 175.817 176.600 0.026 0.000 0.937 134 K CA -0.820 55.481 56.287 0.024 0.000 0.833 134 K CB 1.843 34.368 32.500 0.042 0.000 1.378 134 K HN 0.445 nan 8.250 nan 0.000 0.432 135 R N 3.651 124.163 120.500 0.021 0.000 2.399 135 R HA 0.134 4.474 4.340 -0.000 0.000 0.324 135 R C -2.074 174.240 176.300 0.023 0.000 1.030 135 R CA -1.204 54.907 56.100 0.019 0.000 0.984 135 R CB -0.037 30.268 30.300 0.009 0.000 0.961 135 R HN 0.506 nan 8.270 nan 0.000 0.433 136 P HA -0.044 nan 4.420 nan 0.000 0.264 136 P C -0.609 176.696 177.300 0.009 0.000 1.179 136 P CA 0.336 63.457 63.100 0.036 0.000 0.763 136 P CB 0.613 32.334 31.700 0.034 0.000 0.806 137 E N 1.997 122.207 120.200 0.017 0.000 2.199 137 E HA 0.522 4.872 4.350 -0.000 0.000 0.269 137 E C -1.080 175.466 176.600 -0.091 0.000 0.899 137 E CA -0.681 55.678 56.400 -0.068 0.000 0.772 137 E CB 0.816 30.513 29.700 -0.005 0.000 1.155 137 E HN 0.351 nan 8.360 nan 0.000 0.408 138 L N 4.543 125.610 121.223 -0.260 0.000 2.381 138 L HA 0.482 4.822 4.340 -0.000 0.000 0.274 138 L C -1.305 175.343 176.870 -0.371 0.000 0.988 138 L CA -0.953 53.780 54.840 -0.178 0.000 0.824 138 L CB 1.074 43.059 42.059 -0.123 0.000 1.263 138 L HN 0.616 nan 8.230 nan 0.000 0.410 139 Y N 1.889 122.209 120.300 0.034 0.000 2.409 139 Y HA 0.524 5.074 4.550 -0.000 0.000 0.343 139 Y C -0.036 175.865 175.900 0.003 0.000 0.973 139 Y CA -0.635 57.474 58.100 0.016 0.000 1.064 139 Y CB 2.177 40.663 38.460 0.044 0.000 1.207 139 Y HN 0.436 nan 8.280 nan 0.000 0.452 140 R N 3.495 124.069 120.500 0.123 0.000 2.393 140 R HA 0.658 4.998 4.340 -0.000 0.000 0.315 140 R C -1.839 174.479 176.300 0.030 0.000 0.952 140 R CA -0.734 55.391 56.100 0.042 0.000 0.842 140 R CB 0.648 30.939 30.300 -0.016 0.000 1.163 140 R HN 0.655 nan 8.270 nan 0.000 0.450 141 I N 3.407 123.981 120.570 0.007 0.000 2.362 141 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 141 I C 0.685 176.768 176.117 -0.056 0.000 0.994 141 I CA -0.446 60.845 61.300 -0.016 0.000 1.158 141 I CB 1.897 39.910 38.000 0.023 0.000 1.315 141 I HN 0.583 nan 8.210 nan 0.000 0.451 142 T N 1.415 115.898 114.554 -0.117 0.000 2.862 142 T HA 0.262 4.612 4.350 -0.000 0.000 0.276 142 T C 1.224 175.812 174.700 -0.187 0.000 0.974 142 T CA -0.317 61.667 62.100 -0.194 0.000 0.966 142 T CB 0.517 69.156 68.868 -0.382 0.000 1.072 142 T HN 0.599 nan 8.240 nan 0.000 0.538 143 Y N 0.457 120.735 120.300 -0.037 0.000 2.256 143 Y HA -0.049 4.500 4.550 -0.001 0.000 0.288 143 Y C 1.796 177.633 175.900 -0.105 0.000 1.155 143 Y CA 1.346 59.449 58.100 0.005 0.000 1.203 143 Y CB -0.971 37.534 38.460 0.075 0.000 0.980 143 Y HN 0.670 nan 8.280 nan 0.000 0.530 144 D N -0.293 119.722 120.400 -0.641 0.000 2.340 144 D HA 0.127 4.767 4.640 -0.000 0.000 0.220 144 D C 1.723 177.774 176.300 -0.414 0.000 1.039 144 D CA 0.673 54.168 54.000 -0.843 0.000 0.866 144 D CB -0.049 39.988 40.800 -1.271 0.000 0.913 144 D HN 0.594 nan 8.370 nan 0.000 0.523 145 G N -0.146 108.505 108.800 -0.248 0.000 2.175 145 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 145 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 145 G C 0.273 175.089 174.900 -0.140 0.000 0.982 145 G CA 0.161 45.182 45.100 -0.133 0.000 0.641 145 G HN 0.404 nan 8.290 nan 0.000 0.527 146 S N 0.407 115.983 115.700 -0.208 0.000 2.576 146 S HA 0.630 5.100 4.470 -0.000 0.000 0.276 146 S C 0.084 174.619 174.600 -0.109 0.000 1.339 146 S CA 0.069 58.172 58.200 -0.162 0.000 1.039 146 S CB 1.433 64.510 63.200 -0.206 0.000 0.902 146 S HN 0.682 nan 8.310 nan 0.000 0.516 147 I N 2.019 122.551 120.570 -0.064 0.000 2.569 147 I HA 0.695 4.865 4.170 -0.000 0.000 0.290 147 I C -0.981 175.143 176.117 0.012 0.000 1.088 147 I CA -0.558 60.736 61.300 -0.011 0.000 1.047 147 I CB 1.197 39.200 38.000 0.004 0.000 1.237 147 I HN 0.712 nan 8.210 nan 0.000 0.421 148 A N 6.068 128.907 122.820 0.033 0.000 2.498 148 A HA 0.723 5.043 4.320 -0.000 0.000 0.298 148 A C -1.544 176.049 177.584 0.015 0.000 1.075 148 A CA -0.605 51.438 52.037 0.010 0.000 0.714 148 A CB 1.542 20.514 19.000 -0.047 0.000 1.299 148 A HN 0.674 nan 8.150 nan 0.000 0.407 149 D N 1.616 121.974 120.400 -0.071 0.000 2.454 149 D HA 0.379 5.019 4.640 -0.000 0.000 0.247 149 D C -0.544 175.596 176.300 -0.265 0.000 1.129 149 D CA -0.277 53.572 54.000 -0.252 0.000 0.877 149 D CB 1.074 41.567 40.800 -0.513 0.000 1.082 149 D HN 0.363 nan 8.370 nan 0.000 0.537 150 E N 2.252 122.293 120.200 -0.265 0.000 2.392 150 E HA 0.131 4.481 4.350 -0.000 0.000 0.264 150 E C -1.436 174.958 176.600 -0.343 0.000 1.024 150 E CA -1.182 55.029 56.400 -0.315 0.000 0.903 150 E CB 1.244 30.732 29.700 -0.353 0.000 0.963 150 E HN 0.296 nan 8.360 nan 0.000 0.432 151 P HA 0.063 nan 4.420 nan 0.000 0.245 151 P C 0.003 177.047 177.300 -0.427 0.000 1.199 151 P CA 1.055 63.898 63.100 -0.430 0.000 0.807 151 P CB 0.468 31.852 31.700 -0.527 0.000 1.002 152 H N -1.512 117.368 119.070 -0.316 0.000 2.326 152 H HA 0.318 4.874 4.556 -0.000 0.000 0.272 152 H C 0.247 175.395 175.328 -0.299 0.000 0.949 152 H CA -0.074 55.736 56.048 -0.397 0.000 1.175 152 H CB 0.396 29.752 29.762 -0.677 0.000 1.462 152 H HN 0.050 nan 8.280 nan 0.000 0.514 153 F N -1.005 118.808 119.950 -0.228 0.000 2.654 153 F HA 0.655 5.181 4.527 -0.000 0.000 0.308 153 F C -1.881 173.854 175.800 -0.109 0.000 1.108 153 F CA -1.372 56.527 58.000 -0.168 0.000 0.957 153 F CB 1.331 40.217 39.000 -0.189 0.000 1.309 153 F HN -0.307 nan 8.300 nan 0.000 0.446 154 V N 2.824 122.805 119.914 0.111 0.000 2.531 154 V HA 0.688 4.808 4.120 -0.000 0.000 0.301 154 V C -0.841 175.332 176.094 0.132 0.000 1.034 154 V CA -0.729 61.600 62.300 0.049 0.000 0.865 154 V CB 1.933 33.759 31.823 0.005 0.000 0.995 154 V HN 0.815 nan 8.190 nan 0.000 0.424 155 V N 6.153 126.139 119.914 0.119 0.000 2.715 155 V HA 0.755 4.875 4.120 -0.000 0.000 0.310 155 V C -0.198 175.926 176.094 0.050 0.000 1.054 155 V CA -0.570 61.790 62.300 0.100 0.000 0.928 155 V CB 1.729 33.627 31.823 0.124 0.000 1.007 155 V HN 0.959 nan 8.190 nan 0.000 0.437 156 M N 1.719 121.341 119.600 0.036 0.000 2.490 156 M HA 0.793 5.273 4.480 -0.000 0.000 0.286 156 M C -0.367 175.944 176.300 0.019 0.000 1.185 156 M CA -0.280 55.032 55.300 0.020 0.000 0.912 156 M CB 2.123 34.719 32.600 -0.007 0.000 1.744 156 M HN 1.399 nan 8.290 nan 0.000 0.494 157 G N 0.722 109.540 108.800 0.031 0.000 3.039 157 G HA2 0.448 4.408 3.960 -0.000 0.000 0.686 157 G HA3 0.448 4.408 3.960 -0.000 0.000 0.686 157 G C 0.131 175.054 174.900 0.039 0.000 1.066 157 G CA 0.015 45.137 45.100 0.037 0.000 0.774 157 G HN 2.708 nan 8.290 nan 0.000 0.591 158 G N 0.658 109.483 108.800 0.042 0.000 2.569 158 G HA2 0.196 4.156 3.960 -0.000 0.000 0.259 158 G HA3 0.196 4.156 3.960 -0.000 0.000 0.259 158 G C 0.395 175.317 174.900 0.036 0.000 1.263 158 G CA 0.659 45.781 45.100 0.037 0.000 0.928 158 G HN 2.231 nan 8.290 nan 0.000 0.572 159 T N 0.986 115.559 114.554 0.031 0.000 2.727 159 T HA 0.460 4.809 4.350 -0.000 0.000 0.295 159 T C 1.814 176.533 174.700 0.032 0.000 0.915 159 T CA 0.853 62.972 62.100 0.031 0.000 1.066 159 T CB 1.044 69.927 68.868 0.025 0.000 0.891 159 T HN 1.284 nan 8.240 nan 0.000 0.516 160 T N 0.782 115.359 114.554 0.038 0.000 2.937 160 T HA -0.029 4.321 4.350 -0.000 0.000 0.260 160 T C 1.612 176.339 174.700 0.046 0.000 1.051 160 T CA 0.328 62.455 62.100 0.044 0.000 1.141 160 T CB -0.133 68.765 68.868 0.049 0.000 0.879 160 T HN 0.374 nan 8.240 nan 0.000 0.459 161 E N 2.672 122.897 120.200 0.040 0.000 2.068 161 E HA -0.088 4.262 4.350 -0.000 0.000 0.207 161 E C -0.243 176.378 176.600 0.035 0.000 1.032 161 E CA 2.112 58.536 56.400 0.039 0.000 0.839 161 E CB -1.460 28.259 29.700 0.032 0.000 0.758 161 E HN 0.485 nan 8.360 nan 0.000 0.457 162 P HA -0.131 nan 4.420 nan 0.000 0.216 162 P C 1.414 178.720 177.300 0.009 0.000 1.150 162 P CA 1.390 64.499 63.100 0.016 0.000 0.837 162 P CB -0.046 31.661 31.700 0.012 0.000 0.786 163 I N -0.229 120.350 120.570 0.014 0.000 2.286 163 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 163 I C 2.610 178.727 176.117 -0.000 0.000 1.104 163 I CA 1.387 62.690 61.300 0.004 0.000 1.397 163 I CB -0.953 37.057 38.000 0.015 0.000 1.072 163 I HN -0.110 nan 8.210 nan 0.000 0.417 164 A N 0.772 123.623 122.820 0.051 0.000 1.929 164 A HA -0.213 4.106 4.320 -0.000 0.000 0.216 164 A C 2.074 179.713 177.584 0.092 0.000 1.176 164 A CA 1.967 54.082 52.037 0.129 0.000 0.628 164 A CB -1.008 18.101 19.000 0.181 0.000 0.816 164 A HN 0.485 nan 8.150 nan 0.000 0.444 165 N N -0.062 118.671 118.700 0.054 0.000 2.058 165 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 165 N C 1.925 177.433 175.510 -0.004 0.000 1.037 165 N CA 1.303 54.376 53.050 0.039 0.000 0.848 165 N CB -0.247 38.257 38.487 0.028 0.000 1.021 165 N HN 0.390 nan 8.380 nan 0.000 0.422 166 A N 0.755 123.556 122.820 -0.032 0.000 1.948 166 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 166 A C 2.124 179.637 177.584 -0.118 0.000 1.177 166 A CA 1.187 53.188 52.037 -0.059 0.000 0.636 166 A CB -0.767 18.199 19.000 -0.056 0.000 0.815 166 A HN 0.345 nan 8.150 nan 0.000 0.449 167 L N -1.007 120.081 121.223 -0.224 0.000 2.109 167 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 167 L C 2.360 179.011 176.870 -0.365 0.000 1.086 167 L CA 1.198 55.745 54.840 -0.488 0.000 0.760 167 L CB -0.367 41.024 42.059 -1.112 0.000 0.910 167 L HN 0.312 nan 8.230 nan 0.000 0.437 168 K N -0.013 120.329 120.400 -0.096 0.000 2.362 168 K HA -0.221 4.099 4.320 -0.000 0.000 0.202 168 K C 1.484 178.133 176.600 0.082 0.000 1.045 168 K CA 1.373 57.743 56.287 0.138 0.000 0.936 168 K CB 0.039 32.636 32.500 0.162 0.000 0.747 168 K HN 0.468 nan 8.250 nan 0.000 0.467 169 E N -1.015 119.191 120.200 0.011 0.000 2.357 169 E HA -0.034 4.316 4.350 -0.000 0.000 0.202 169 E C 1.806 178.399 176.600 -0.012 0.000 0.855 169 E CA 0.466 56.872 56.400 0.010 0.000 1.048 169 E CB 0.382 30.081 29.700 -0.001 0.000 1.037 169 E HN 0.175 nan 8.360 nan 0.000 0.499 170 S N 0.489 116.159 115.700 -0.048 0.000 2.474 170 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 170 S C 0.771 175.334 174.600 -0.061 0.000 0.997 170 S CA 0.162 58.324 58.200 -0.063 0.000 0.949 170 S CB -0.484 62.668 63.200 -0.081 0.000 0.766 170 S HN 0.305 nan 8.310 nan 0.000 0.517 171 Y N 3.443 123.635 120.300 -0.180 0.000 2.754 171 Y HA 0.390 4.940 4.550 0.000 0.000 0.349 171 Y C 0.325 176.160 175.900 -0.109 0.000 1.179 171 Y CA -0.996 57.005 58.100 -0.165 0.000 1.538 171 Y CB -0.465 37.890 38.460 -0.174 0.000 1.200 171 Y HN 0.293 nan 8.280 nan 0.000 0.522 172 A N 6.996 129.457 122.820 -0.598 0.000 2.343 172 A HA 0.185 4.504 4.320 -0.000 0.000 0.305 172 A C 1.453 178.483 177.584 -0.923 0.000 1.308 172 A CA -0.463 51.233 52.037 -0.568 0.000 0.949 172 A CB 0.016 18.842 19.000 -0.290 0.000 1.148 172 A HN 0.912 nan 8.150 nan 0.000 0.545 173 E N 2.127 121.819 120.200 -0.847 0.000 2.132 173 E HA -0.253 4.097 4.350 -0.000 0.000 0.218 173 E C 0.295 176.713 176.600 -0.303 0.000 1.058 173 E CA 1.981 58.033 56.400 -0.580 0.000 0.882 173 E CB 0.121 29.703 29.700 -0.197 0.000 0.774 173 E HN 0.751 nan 8.360 nan 0.000 0.467 174 N N -0.408 118.168 118.700 -0.207 0.000 2.598 174 N HA 0.264 5.004 4.740 -0.000 0.000 0.309 174 N C -1.029 174.436 175.510 -0.075 0.000 1.645 174 N CA 0.440 53.432 53.050 -0.097 0.000 0.936 174 N CB 0.451 38.900 38.487 -0.064 0.000 1.323 174 N HN 0.198 nan 8.380 nan 0.000 0.497 175 A N -0.200 122.571 122.820 -0.083 0.000 2.387 175 A HA 0.374 4.694 4.320 -0.000 0.000 0.251 175 A C 0.773 178.412 177.584 0.092 0.000 1.113 175 A CA -0.156 51.865 52.037 -0.028 0.000 0.794 175 A CB -0.000 18.964 19.000 -0.059 0.000 1.069 175 A HN 0.387 nan 8.150 nan 0.000 0.506 176 S N -1.313 114.433 115.700 0.077 0.000 2.672 176 S HA 0.333 4.802 4.470 -0.000 0.000 0.276 176 S C 1.100 175.788 174.600 0.147 0.000 1.207 176 S CA -0.148 58.130 58.200 0.130 0.000 1.002 176 S CB 0.706 63.934 63.200 0.048 0.000 0.998 176 S HN 1.133 nan 8.310 nan 0.000 0.542 177 L N 3.134 124.463 121.223 0.176 0.000 2.012 177 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 177 L C 2.651 179.444 176.870 -0.128 0.000 1.073 177 L CA 2.827 57.623 54.840 -0.074 0.000 0.748 177 L CB -1.409 40.686 42.059 0.060 0.000 0.891 177 L HN 0.951 nan 8.230 nan 0.000 0.431 178 T N -2.015 112.510 114.554 -0.047 0.000 2.951 178 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 178 T C 1.364 176.029 174.700 -0.058 0.000 1.073 178 T CA 1.631 63.700 62.100 -0.052 0.000 1.134 178 T CB -0.308 68.544 68.868 -0.027 0.000 0.884 178 T HN 0.504 nan 8.240 nan 0.000 0.479 179 D N 0.829 121.200 120.400 -0.049 0.000 2.120 179 D HA 0.205 4.845 4.640 -0.000 0.000 0.202 179 D C 2.433 178.687 176.300 -0.077 0.000 0.972 179 D CA 1.107 55.075 54.000 -0.053 0.000 0.837 179 D CB -0.300 40.476 40.800 -0.039 0.000 0.989 179 D HN 0.440 nan 8.370 nan 0.000 0.469 180 A N 0.503 123.264 122.820 -0.098 0.000 1.933 180 A HA -0.113 4.206 4.320 -0.000 0.000 0.218 180 A C 2.038 179.539 177.584 -0.139 0.000 1.175 180 A CA 0.933 52.895 52.037 -0.124 0.000 0.628 180 A CB -0.703 18.189 19.000 -0.181 0.000 0.814 180 A HN 0.259 nan 8.150 nan 0.000 0.444 181 L N -0.670 120.457 121.223 -0.161 0.000 2.056 181 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 181 L C 2.336 179.156 176.870 -0.083 0.000 1.078 181 L CA 2.062 56.828 54.840 -0.125 0.000 0.749 181 L CB -0.531 41.456 42.059 -0.121 0.000 0.901 181 L HN 0.298 nan 8.230 nan 0.000 0.433 182 R N -0.479 119.977 120.500 -0.074 0.000 2.070 182 R HA -0.123 4.217 4.340 -0.000 0.000 0.233 182 R C 2.177 178.442 176.300 -0.058 0.000 1.137 182 R CA 1.818 57.883 56.100 -0.057 0.000 0.945 182 R CB -0.569 29.701 30.300 -0.051 0.000 0.845 182 R HN 0.296 nan 8.270 nan 0.000 0.430 183 I N 0.525 121.055 120.570 -0.067 0.000 2.194 183 I HA -0.290 3.880 4.170 -0.000 0.000 0.246 183 I C 2.178 178.251 176.117 -0.072 0.000 1.093 183 I CA 1.771 63.028 61.300 -0.070 0.000 1.355 183 I CB -1.492 36.462 38.000 -0.077 0.000 1.046 183 I HN 0.253 nan 8.210 nan 0.000 0.413 184 A N 0.601 123.379 122.820 -0.070 0.000 1.828 184 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 184 A C 2.462 180.017 177.584 -0.049 0.000 1.203 184 A CA 2.200 54.199 52.037 -0.063 0.000 0.614 184 A CB -1.186 17.777 19.000 -0.061 0.000 0.844 184 A HN 0.212 nan 8.150 nan 0.000 0.445 185 V N 0.285 120.173 119.914 -0.042 0.000 2.380 185 V HA -0.306 3.814 4.120 -0.000 0.000 0.251 185 V C 2.975 179.051 176.094 -0.029 0.000 1.063 185 V CA 2.132 64.414 62.300 -0.029 0.000 1.055 185 V CB -1.587 30.220 31.823 -0.027 0.000 0.657 185 V HN 0.652 nan 8.190 nan 0.000 0.455 186 A N 0.312 123.111 122.820 -0.036 0.000 1.845 186 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 186 A C 2.471 180.033 177.584 -0.037 0.000 1.195 186 A CA 2.134 54.150 52.037 -0.035 0.000 0.616 186 A CB -1.021 17.955 19.000 -0.040 0.000 0.832 186 A HN 0.614 nan 8.150 nan 0.000 0.443 187 A N -0.813 121.976 122.820 -0.051 0.000 2.024 187 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 187 A C 2.200 179.761 177.584 -0.038 0.000 1.164 187 A CA 1.607 53.609 52.037 -0.058 0.000 0.643 187 A CB -0.560 18.381 19.000 -0.099 0.000 0.806 187 A HN 0.554 nan 8.150 nan 0.000 0.451 188 L N -1.150 120.056 121.223 -0.028 0.000 2.044 188 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 188 L C 2.707 179.572 176.870 -0.007 0.000 1.075 188 L CA 1.146 55.979 54.840 -0.012 0.000 0.747 188 L CB -0.250 41.805 42.059 -0.007 0.000 0.903 188 L HN 0.309 nan 8.230 nan 0.000 0.435 189 R N -0.487 120.007 120.500 -0.010 0.000 2.159 189 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 189 R C 2.212 178.508 176.300 -0.006 0.000 1.131 189 R CA 1.078 57.173 56.100 -0.007 0.000 0.982 189 R CB -0.454 29.840 30.300 -0.010 0.000 0.868 189 R HN 0.476 nan 8.270 nan 0.000 0.453 190 A N 0.647 123.462 122.820 -0.010 0.000 1.978 190 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 190 A C 1.587 179.171 177.584 -0.001 0.000 1.170 190 A CA 1.552 53.585 52.037 -0.008 0.000 0.636 190 A CB -0.365 18.627 19.000 -0.013 0.000 0.810 190 A HN 0.385 nan 8.150 nan 0.000 0.448 191 G N -0.362 108.439 108.800 0.002 0.000 3.714 191 G HA2 0.466 4.426 3.960 -0.000 0.000 0.276 191 G HA3 0.466 4.426 3.960 -0.000 0.000 0.276 191 G C -0.202 174.704 174.900 0.009 0.000 1.058 191 G CA 0.684 45.789 45.100 0.008 0.000 1.700 191 G HN 0.609 nan 8.290 nan 0.000 0.605 204 G N 1.039 109.839 108.800 0.001 0.000 2.273 204 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.280 204 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.280 204 G C 0.061 174.960 174.900 -0.002 0.000 1.047 204 G CA 0.264 45.364 45.100 -0.000 0.000 0.869 204 G HN 0.772 nan 8.290 nan 0.000 0.502 205 V N -0.437 119.477 119.914 0.001 0.000 3.385 205 V HA 0.592 4.712 4.120 -0.000 0.000 0.301 205 V C 1.901 177.995 176.094 0.001 0.000 1.082 205 V CA 0.208 62.508 62.300 -0.000 0.000 1.085 205 V CB 1.154 32.978 31.823 0.001 0.000 1.152 205 V HN 1.110 nan 8.190 nan 0.000 0.465 206 A N 0.783 123.604 122.820 0.001 0.000 2.207 206 A HA 0.073 4.393 4.320 -0.000 0.000 0.205 206 A C 1.244 178.832 177.584 0.007 0.000 1.310 206 A CA 0.988 53.026 52.037 0.003 0.000 0.926 206 A CB -0.611 18.390 19.000 0.001 0.000 0.778 206 A HN 0.629 nan 8.150 nan 0.000 0.497 207 S N -0.018 115.687 115.700 0.008 0.000 2.217 207 S HA 0.563 5.033 4.470 -0.000 0.000 0.168 207 S C -0.391 174.218 174.600 0.015 0.000 1.526 207 S CA -0.566 57.641 58.200 0.011 0.000 1.150 207 S CB -1.053 62.152 63.200 0.008 0.000 1.158 207 S HN 0.558 nan 8.310 nan 0.000 0.473 208 L N -0.413 120.822 121.223 0.020 0.000 2.786 208 L HA 0.739 5.079 4.340 -0.000 0.000 0.259 208 L C -0.762 176.130 176.870 0.037 0.000 1.099 208 L CA -0.961 53.895 54.840 0.028 0.000 0.995 208 L CB 0.745 42.818 42.059 0.024 0.000 1.580 208 L HN 0.125 nan 8.230 nan 0.000 0.373 209 E N 0.001 120.230 120.200 0.048 0.000 2.199 209 E HA 0.747 5.097 4.350 -0.000 0.000 0.265 209 E C -1.921 174.718 176.600 0.066 0.000 0.882 209 E CA -0.648 55.790 56.400 0.063 0.000 0.759 209 E CB 2.306 32.057 29.700 0.084 0.000 1.148 209 E HN 0.506 nan 8.360 nan 0.000 0.412 210 V N 2.476 122.426 119.914 0.059 0.000 2.686 210 V HA 0.832 4.952 4.120 -0.000 0.000 0.306 210 V C -0.786 175.330 176.094 0.036 0.000 1.065 210 V CA -0.449 61.880 62.300 0.048 0.000 0.894 210 V CB 1.601 33.431 31.823 0.010 0.000 1.004 210 V HN 0.802 nan 8.190 nan 0.000 0.424 211 A N 3.892 126.739 122.820 0.045 0.000 2.612 211 A HA 0.981 5.301 4.320 -0.000 0.000 0.293 211 A C -1.162 176.393 177.584 -0.049 0.000 1.075 211 A CA -0.409 51.581 52.037 -0.079 0.000 0.680 211 A CB 2.208 21.107 19.000 -0.168 0.000 1.279 211 A HN 1.671 nan 8.150 nan 0.000 0.411 212 V N -1.529 118.262 119.914 -0.204 0.000 2.962 212 V HA 0.814 4.934 4.120 -0.000 0.000 0.313 212 V C -1.051 174.999 176.094 -0.072 0.000 1.099 212 V CA -0.876 61.384 62.300 -0.067 0.000 0.971 212 V CB 1.672 33.495 31.823 -0.000 0.000 1.028 212 V HN 0.741 nan 8.190 nan 0.000 0.430 213 L N 2.716 124.002 121.223 0.104 0.000 2.352 213 L HA 0.449 4.789 4.340 -0.000 0.000 0.272 213 L C 0.074 177.021 176.870 0.128 0.000 1.109 213 L CA 0.351 55.291 54.840 0.166 0.000 0.952 213 L CB -0.032 42.177 42.059 0.249 0.000 1.314 213 L HN 0.841 nan 8.230 nan 0.000 0.427 214 D N 2.247 122.705 120.400 0.097 0.000 2.383 214 D HA 0.158 4.798 4.640 -0.000 0.000 0.245 214 D C 1.296 177.643 176.300 0.079 0.000 1.263 214 D CA 0.263 54.314 54.000 0.085 0.000 0.936 214 D CB 1.163 42.005 40.800 0.070 0.000 1.053 214 D HN 0.533 nan 8.370 nan 0.000 0.507 215 A N 4.084 126.938 122.820 0.056 0.000 2.131 215 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 215 A C 1.970 179.636 177.584 0.136 0.000 1.158 215 A CA 1.051 53.133 52.037 0.076 0.000 0.665 215 A CB -0.332 18.685 19.000 0.028 0.000 0.795 215 A HN 0.557 nan 8.150 nan 0.000 0.460 216 N N -0.404 118.370 118.700 0.125 0.000 2.457 216 N HA -0.020 4.720 4.740 -0.000 0.000 0.180 216 N C 0.496 176.127 175.510 0.200 0.000 1.050 216 N CA 0.155 53.329 53.050 0.206 0.000 0.906 216 N CB -0.027 38.536 38.487 0.126 0.000 0.968 216 N HN 0.245 nan 8.380 nan 0.000 0.445 217 R N 0.843 121.396 120.500 0.087 0.000 2.590 217 R HA 0.054 4.394 4.340 -0.000 0.000 0.274 217 R C -1.552 174.657 176.300 -0.151 0.000 1.061 217 R CA -1.165 54.917 56.100 -0.030 0.000 1.081 217 R CB -0.130 30.174 30.300 0.005 0.000 0.984 217 R HN 0.163 nan 8.270 nan 0.000 0.448 218 P HA -0.111 nan 4.420 nan 0.000 0.211 218 P C 0.983 178.185 177.300 -0.163 0.000 1.179 218 P CA 1.403 64.219 63.100 -0.474 0.000 0.910 218 P CB 0.293 31.761 31.700 -0.388 0.000 0.785 219 R N -1.774 118.663 120.500 -0.104 0.000 2.006 219 R HA 0.229 4.569 4.340 -0.000 0.000 0.181 219 R C 0.487 176.752 176.300 -0.059 0.000 1.617 219 R CA -0.124 55.936 56.100 -0.067 0.000 1.276 219 R CB 0.359 30.620 30.300 -0.065 0.000 1.107 219 R HN -0.133 nan 8.270 nan 0.000 0.474 220 R N 1.516 121.991 120.500 -0.043 0.000 2.309 220 R HA 0.167 4.507 4.340 -0.000 0.000 0.331 220 R C -0.252 176.086 176.300 0.063 0.000 1.116 220 R CA 0.113 56.210 56.100 -0.005 0.000 0.970 220 R CB 1.193 31.493 30.300 -0.000 0.000 1.024 220 R HN 0.365 nan 8.270 nan 0.000 0.472 221 A N 4.008 126.880 122.820 0.087 0.000 2.281 221 A HA 0.027 4.347 4.320 -0.000 0.000 0.231 221 A C -0.095 177.617 177.584 0.214 0.000 1.317 221 A CA 0.039 52.150 52.037 0.123 0.000 0.959 221 A CB -0.304 18.761 19.000 0.108 0.000 0.900 221 A HN 0.579 nan 8.150 nan 0.000 0.497 222 F N -0.150 119.842 119.950 0.070 0.000 2.492 222 F HA 0.701 5.228 4.527 -0.000 0.000 0.327 222 F C 0.268 176.119 175.800 0.086 0.000 1.079 222 F CA -0.954 57.108 58.000 0.103 0.000 0.967 222 F CB 1.187 40.244 39.000 0.096 0.000 1.169 222 F HN 0.108 nan 8.300 nan 0.000 0.472 223 R N 4.895 125.129 120.500 -0.443 0.000 2.522 223 R HA 0.319 4.659 4.340 -0.000 0.000 0.273 223 R C -1.475 174.619 176.300 -0.344 0.000 1.133 223 R CA -0.748 55.226 56.100 -0.209 0.000 0.969 223 R CB 1.603 31.853 30.300 -0.084 0.000 1.235 223 R HN 0.814 nan 8.270 nan 0.000 0.433 224 R N 3.639 124.070 120.500 -0.116 0.000 2.357 224 R HA 0.350 4.690 4.340 -0.000 0.000 0.296 224 R C -0.089 176.196 176.300 -0.026 0.000 1.052 224 R CA -0.553 55.517 56.100 -0.050 0.000 0.988 224 R CB 0.860 31.213 30.300 0.089 0.000 1.025 224 R HN 0.327 nan 8.270 nan 0.000 0.469 225 I N 1.837 122.392 120.570 -0.024 0.000 2.297 225 I HA 0.028 4.198 4.170 -0.000 0.000 0.291 225 I C 1.227 177.348 176.117 0.008 0.000 1.033 225 I CA 0.260 61.554 61.300 -0.011 0.000 1.253 225 I CB 1.519 39.505 38.000 -0.023 0.000 1.396 225 I HN 0.633 nan 8.210 nan 0.000 0.476 226 T N 3.767 118.329 114.554 0.013 0.000 3.141 226 T HA 0.165 4.515 4.350 -0.000 0.000 0.391 226 T C 1.421 176.129 174.700 0.013 0.000 1.170 226 T CA 0.578 62.690 62.100 0.019 0.000 1.054 226 T CB 0.373 69.253 68.868 0.020 0.000 1.487 226 T HN 0.718 nan 8.240 nan 0.000 0.530 227 G N 0.088 108.896 108.800 0.013 0.000 2.473 227 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.212 227 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.212 227 G C 1.986 176.889 174.900 0.006 0.000 1.211 227 G CA 1.002 46.108 45.100 0.010 0.000 0.813 227 G HN 0.776 nan 8.290 nan 0.000 0.541 228 S N 1.724 117.427 115.700 0.006 0.000 2.348 228 S HA 0.010 4.480 4.470 -0.000 0.000 0.221 228 S C 2.649 177.250 174.600 0.002 0.000 1.033 228 S CA 1.716 59.918 58.200 0.004 0.000 1.010 228 S CB -0.808 62.395 63.200 0.005 0.000 0.891 228 S HN 0.617 nan 8.310 nan 0.000 0.442 229 A N 1.832 124.653 122.820 0.003 0.000 1.978 229 A HA 0.045 4.365 4.320 -0.000 0.000 0.220 229 A C 2.265 179.847 177.584 -0.004 0.000 1.170 229 A CA 1.508 53.545 52.037 0.000 0.000 0.636 229 A CB -0.889 18.113 19.000 0.002 0.000 0.810 229 A HN 0.553 nan 8.150 nan 0.000 0.448 230 L N -0.817 120.403 121.223 -0.004 0.000 2.017 230 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 230 L C 2.662 179.525 176.870 -0.011 0.000 1.073 230 L CA 1.790 56.624 54.840 -0.010 0.000 0.745 230 L CB -0.384 41.672 42.059 -0.006 0.000 0.894 230 L HN 0.376 nan 8.230 nan 0.000 0.432 231 Q N 0.035 119.831 119.800 -0.007 0.000 2.112 231 Q HA -0.244 4.095 4.340 -0.000 0.000 0.206 231 Q C 2.165 178.159 176.000 -0.010 0.000 0.987 231 Q CA 1.747 57.546 55.803 -0.007 0.000 0.858 231 Q CB -0.559 28.176 28.738 -0.004 0.000 0.905 231 Q HN 0.712 nan 8.270 nan 0.000 0.420 232 A N -0.335 122.480 122.820 -0.008 0.000 2.259 232 A HA -0.066 4.254 4.320 -0.000 0.000 0.212 232 A C 1.585 179.161 177.584 -0.012 0.000 1.178 232 A CA 0.922 52.954 52.037 -0.008 0.000 0.734 232 A CB -0.098 18.899 19.000 -0.005 0.000 0.774 232 A HN 0.253 nan 8.150 nan 0.000 0.481 233 L N -2.405 118.807 121.223 -0.018 0.000 2.902 233 L HA 0.342 4.681 4.340 -0.000 0.000 0.254 233 L C 0.336 177.188 176.870 -0.030 0.000 1.115 233 L CA 0.024 54.849 54.840 -0.026 0.000 0.947 233 L CB -0.043 41.995 42.059 -0.035 0.000 1.369 233 L HN 0.249 nan 8.230 nan 0.000 0.538 234 L N 0.231 121.440 121.223 -0.025 0.000 2.483 234 L HA 0.127 4.467 4.340 -0.000 0.000 0.276 234 L C 0.219 177.074 176.870 -0.024 0.000 1.213 234 L CA 0.407 55.232 54.840 -0.025 0.000 0.843 234 L CB 0.868 42.916 42.059 -0.018 0.000 1.107 234 L HN -0.174 nan 8.230 nan 0.000 0.487 235 V N 4.166 124.065 119.914 -0.026 0.000 2.530 235 V HA 0.135 4.254 4.120 -0.000 0.000 0.282 235 V C -0.100 175.983 176.094 -0.019 0.000 1.048 235 V CA -0.577 61.708 62.300 -0.025 0.000 0.997 235 V CB 1.099 32.905 31.823 -0.029 0.000 0.987 235 V HN 0.877 nan 8.190 nan 0.000 0.477 236 D N 4.359 124.749 120.400 -0.017 0.000 2.417 236 D HA 0.290 4.930 4.640 -0.000 0.000 0.250 236 D C 0.204 176.495 176.300 -0.014 0.000 1.166 236 D CA 0.436 54.427 54.000 -0.014 0.000 0.881 236 D CB 0.791 41.583 40.800 -0.013 0.000 1.164 236 D HN 0.838 nan 8.370 nan 0.000 0.467 237 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 237 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 237 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 237 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481