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 3h6f_1_B 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 LRAXXXXXXX XXXXXXGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.601 174.600 0.002 0.000 1.055 8 S CA 0.000 58.201 58.200 0.001 0.000 1.107 8 S CB 0.000 63.202 63.200 0.003 0.000 0.593 9 P HA -0.141 nan 4.420 nan 0.000 0.217 9 P C 1.307 178.618 177.300 0.018 0.000 1.151 9 P CA 1.156 64.261 63.100 0.008 0.000 0.849 9 P CB 0.284 31.991 31.700 0.012 0.000 0.787 10 E N -1.043 119.169 120.200 0.021 0.000 2.250 10 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 10 E C 2.010 178.629 176.600 0.031 0.000 0.986 10 E CA 0.372 56.790 56.400 0.031 0.000 0.849 10 E CB 0.086 29.803 29.700 0.028 0.000 0.797 10 E HN 0.076 nan 8.360 nan 0.000 0.482 11 Q N 0.453 120.265 119.800 0.020 0.000 2.123 11 Q HA -0.017 4.323 4.340 -0.000 0.000 0.199 11 Q C 1.787 177.793 176.000 0.011 0.000 0.966 11 Q CA 1.615 57.427 55.803 0.016 0.000 0.845 11 Q CB -0.183 28.560 28.738 0.009 0.000 0.907 11 Q HN 0.261 nan 8.270 nan 0.000 0.439 12 A N 0.056 122.875 122.820 -0.001 0.000 1.902 12 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 12 A C 2.051 179.617 177.584 -0.029 0.000 1.181 12 A CA 1.570 53.592 52.037 -0.026 0.000 0.623 12 A CB -0.519 18.457 19.000 -0.039 0.000 0.818 12 A HN 0.419 nan 8.150 nan 0.000 0.443 13 M N -1.092 118.518 119.600 0.017 0.000 2.159 13 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 13 M C 2.287 178.678 176.300 0.151 0.000 1.063 13 M CA 1.410 56.765 55.300 0.092 0.000 1.110 13 M CB -0.815 31.864 32.600 0.132 0.000 1.374 13 M HN 0.454 nan 8.290 nan 0.000 0.411 14 R N -0.156 120.402 120.500 0.097 0.000 2.075 14 R HA -0.081 4.259 4.340 -0.000 0.000 0.226 14 R C 1.909 178.254 176.300 0.075 0.000 1.114 14 R CA 1.001 57.159 56.100 0.097 0.000 0.972 14 R CB 0.086 30.425 30.300 0.065 0.000 0.869 14 R HN 0.448 nan 8.270 nan 0.000 0.437 15 E N -0.290 119.931 120.200 0.036 0.000 2.152 15 E HA -0.150 4.199 4.350 -0.000 0.000 0.192 15 E C 2.062 178.662 176.600 -0.001 0.000 0.983 15 E CA 0.770 57.176 56.400 0.011 0.000 0.818 15 E CB 0.132 29.829 29.700 -0.006 0.000 0.758 15 E HN 0.242 nan 8.360 nan 0.000 0.467 16 R N 0.175 120.666 120.500 -0.015 0.000 2.073 16 R HA -0.027 4.313 4.340 -0.000 0.000 0.229 16 R C 2.567 178.922 176.300 0.090 0.000 1.120 16 R CA 1.043 57.106 56.100 -0.062 0.000 0.967 16 R CB -0.235 29.865 30.300 -0.333 0.000 0.862 16 R HN -0.028 nan 8.270 nan 0.000 0.436 17 S N 0.432 116.280 115.700 0.247 0.000 2.399 17 S HA -0.154 4.316 4.470 -0.000 0.000 0.231 17 S C 1.721 176.316 174.600 -0.007 0.000 1.022 17 S CA 1.343 59.724 58.200 0.301 0.000 0.983 17 S CB 0.021 63.471 63.200 0.416 0.000 0.803 17 S HN 0.186 nan 8.310 nan 0.000 0.480 18 E N 0.985 121.193 120.200 0.014 0.000 2.076 18 E HA 0.098 4.448 4.350 -0.000 0.000 0.190 18 E C 1.918 178.479 176.600 -0.065 0.000 0.979 18 E CA 0.597 56.983 56.400 -0.023 0.000 0.807 18 E CB -0.405 29.299 29.700 0.006 0.000 0.761 18 E HN 0.504 nan 8.360 nan 0.000 0.454 19 L N -0.366 120.824 121.223 -0.055 0.000 2.083 19 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 19 L C 2.083 178.898 176.870 -0.092 0.000 1.083 19 L CA 1.528 56.336 54.840 -0.054 0.000 0.752 19 L CB -0.233 41.806 42.059 -0.034 0.000 0.899 19 L HN 0.228 nan 8.230 nan 0.000 0.433 20 A N -0.543 122.170 122.820 -0.179 0.000 1.898 20 A HA -0.194 4.126 4.320 -0.000 0.000 0.214 20 A C 2.398 179.765 177.584 -0.361 0.000 1.183 20 A CA 1.249 53.109 52.037 -0.295 0.000 0.622 20 A CB -0.537 18.155 19.000 -0.514 0.000 0.824 20 A HN 0.395 nan 8.150 nan 0.000 0.444 21 R N 0.020 120.255 120.500 -0.441 0.000 2.096 21 R HA -0.113 4.226 4.340 -0.000 0.000 0.235 21 R C 1.916 178.164 176.300 -0.086 0.000 1.127 21 R CA 1.688 57.651 56.100 -0.227 0.000 0.968 21 R CB -0.180 30.046 30.300 -0.123 0.000 0.861 21 R HN 0.492 nan 8.270 nan 0.000 0.440 22 K N -1.133 119.221 120.400 -0.076 0.000 2.155 22 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 22 K C 1.943 178.531 176.600 -0.020 0.000 1.052 22 K CA 1.115 57.382 56.287 -0.033 0.000 0.948 22 K CB -0.054 32.431 32.500 -0.026 0.000 0.728 22 K HN 0.296 nan 8.250 nan 0.000 0.448 23 G N 1.163 109.945 108.800 -0.030 0.000 2.421 23 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 23 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 23 G C 1.453 176.364 174.900 0.018 0.000 1.143 23 G CA 0.362 45.460 45.100 -0.004 0.000 0.784 23 G HN 0.114 nan 8.290 nan 0.000 0.541 24 I N 1.135 121.712 120.570 0.012 0.000 2.406 24 I HA -0.014 4.156 4.170 -0.000 0.000 0.249 24 I C 3.148 179.287 176.117 0.036 0.000 1.122 24 I CA 0.765 62.089 61.300 0.040 0.000 1.431 24 I CB -0.059 37.973 38.000 0.053 0.000 1.087 24 I HN 0.199 nan 8.210 nan 0.000 0.424 25 A N 0.741 123.574 122.820 0.022 0.000 2.015 25 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 25 A C 2.313 179.911 177.584 0.023 0.000 1.163 25 A CA 1.290 53.340 52.037 0.022 0.000 0.646 25 A CB -0.451 18.558 19.000 0.015 0.000 0.806 25 A HN 0.302 nan 8.150 nan 0.000 0.448 26 R N -0.823 119.690 120.500 0.022 0.000 2.275 26 R HA 0.290 4.630 4.340 -0.000 0.000 0.199 26 R C 0.784 177.104 176.300 0.034 0.000 0.989 26 R CA 0.418 56.532 56.100 0.024 0.000 1.016 26 R CB -0.036 30.275 30.300 0.018 0.000 0.918 26 R HN 0.487 nan 8.270 nan 0.000 0.473 27 A N 0.890 123.737 122.820 0.046 0.000 2.264 27 A HA 0.361 4.681 4.320 -0.000 0.000 0.304 27 A C -0.422 177.195 177.584 0.055 0.000 1.100 27 A CA -0.550 51.526 52.037 0.065 0.000 0.839 27 A CB 0.604 19.663 19.000 0.098 0.000 1.121 27 A HN 0.086 nan 8.150 nan 0.000 0.496 28 K N 0.429 120.866 120.400 0.062 0.000 2.276 28 K HA 0.339 4.659 4.320 -0.000 0.000 0.259 28 K C -0.040 176.583 176.600 0.037 0.000 1.001 28 K CA 0.083 56.398 56.287 0.048 0.000 0.927 28 K CB 0.480 33.011 32.500 0.052 0.000 0.969 28 K HN 0.622 nan 8.250 nan 0.000 0.490 29 S N 0.594 116.310 115.700 0.027 0.000 2.616 29 S HA 0.416 4.886 4.470 -0.000 0.000 0.277 29 S C -0.653 173.956 174.600 0.014 0.000 1.234 29 S CA -0.949 57.261 58.200 0.018 0.000 1.028 29 S CB 1.245 64.455 63.200 0.017 0.000 0.988 29 S HN 0.275 nan 8.310 nan 0.000 0.522 30 V N 2.357 122.275 119.914 0.007 0.000 2.760 30 V HA 0.634 4.754 4.120 -0.000 0.000 0.309 30 V C -0.497 175.621 176.094 0.040 0.000 1.077 30 V CA -0.882 61.428 62.300 0.016 0.000 0.910 30 V CB 1.642 33.447 31.823 -0.031 0.000 1.008 30 V HN 0.765 nan 8.190 nan 0.000 0.424 31 V N 0.856 120.811 119.914 0.068 0.000 2.680 31 V HA 1.058 5.177 4.120 -0.000 0.000 0.309 31 V C -0.133 176.034 176.094 0.121 0.000 1.052 31 V CA -0.833 61.514 62.300 0.078 0.000 0.908 31 V CB 1.682 33.527 31.823 0.037 0.000 1.001 31 V HN 1.308 nan 8.190 nan 0.000 0.431 32 A N 5.589 128.474 122.820 0.108 0.000 2.359 32 A HA 0.947 5.267 4.320 -0.000 0.000 0.303 32 A C -0.786 176.811 177.584 0.021 0.000 1.066 32 A CA -0.650 51.404 52.037 0.029 0.000 0.730 32 A CB 1.393 20.439 19.000 0.076 0.000 1.211 32 A HN 1.949 nan 8.150 nan 0.000 0.439 33 L N 0.056 121.274 121.223 -0.008 0.000 2.434 33 L HA 0.995 5.335 4.340 -0.000 0.000 0.260 33 L C 0.020 176.987 176.870 0.162 0.000 0.983 33 L CA -1.069 53.841 54.840 0.118 0.000 0.820 33 L CB 1.838 44.030 42.059 0.221 0.000 1.361 33 L HN 0.792 nan 8.230 nan 0.000 0.410 34 A N 1.694 124.655 122.820 0.236 0.000 2.386 34 A HA 0.653 4.973 4.320 -0.000 0.000 0.248 34 A C -0.769 177.041 177.584 0.376 0.000 1.082 34 A CA 0.289 52.474 52.037 0.247 0.000 0.789 34 A CB 0.107 19.244 19.000 0.229 0.000 1.025 34 A HN 1.121 nan 8.150 nan 0.000 0.490 35 Y N -2.827 117.520 120.300 0.079 0.000 2.725 35 Y HA 0.574 5.124 4.550 -0.000 0.000 0.333 35 Y C 0.802 176.709 175.900 0.012 0.000 1.242 35 Y CA -0.327 57.791 58.100 0.030 0.000 1.059 35 Y CB 0.683 39.145 38.460 0.004 0.000 1.306 35 Y HN 0.766 nan 8.280 nan 0.000 0.454 36 A N 0.888 123.655 122.820 -0.089 0.000 1.940 36 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 36 A C 1.837 179.172 177.584 -0.415 0.000 1.176 36 A CA 1.998 53.932 52.037 -0.172 0.000 0.631 36 A CB -1.564 17.429 19.000 -0.012 0.000 0.814 36 A HN 1.329 nan 8.150 nan 0.000 0.446 37 G N -2.371 105.866 108.800 -0.938 0.000 2.985 37 G HA2 0.451 4.411 3.960 -0.000 0.000 0.209 37 G HA3 0.451 4.411 3.960 -0.000 0.000 0.209 37 G C 0.738 175.170 174.900 -0.779 0.000 1.165 37 G CA 0.760 45.415 45.100 -0.741 0.000 0.776 37 G HN 1.465 nan 8.290 nan 0.000 0.541 38 G N -1.367 106.834 108.800 -0.998 0.000 2.295 38 G HA2 0.165 4.125 3.960 -0.000 0.000 0.155 38 G HA3 0.165 4.125 3.960 -0.000 0.000 0.155 38 G C -1.352 173.399 174.900 -0.249 0.000 1.307 38 G CA -0.063 44.790 45.100 -0.412 0.000 1.140 38 G HN 0.566 nan 8.290 nan 0.000 0.470 39 V N 0.763 120.672 119.914 -0.010 0.000 2.715 39 V HA 0.799 4.919 4.120 -0.000 0.000 0.310 39 V C -0.599 175.496 176.094 0.001 0.000 1.054 39 V CA -0.610 61.679 62.300 -0.018 0.000 0.928 39 V CB 1.620 33.303 31.823 -0.233 0.000 1.007 39 V HN 1.012 nan 8.190 nan 0.000 0.437 40 L N 3.992 125.143 121.223 -0.121 0.000 2.362 40 L HA 0.719 5.059 4.340 -0.000 0.000 0.275 40 L C -1.456 175.241 176.870 -0.288 0.000 0.998 40 L CA 0.034 54.769 54.840 -0.175 0.000 0.820 40 L CB 1.485 43.426 42.059 -0.196 0.000 1.270 40 L HN 0.446 nan 8.230 nan 0.000 0.415 41 F N 4.708 124.684 119.950 0.044 0.000 2.467 41 F HA 0.692 5.219 4.527 0.000 0.000 0.336 41 F C -0.324 175.486 175.800 0.017 0.000 1.123 41 F CA -0.752 57.276 58.000 0.048 0.000 0.964 41 F CB 2.076 41.130 39.000 0.090 0.000 1.136 41 F HN 0.125 nan 8.300 nan 0.000 0.447 42 V N 2.915 122.947 119.914 0.197 0.000 2.577 42 V HA 0.881 5.000 4.120 -0.000 0.000 0.303 42 V C -0.562 175.587 176.094 0.092 0.000 1.042 42 V CA -0.811 61.552 62.300 0.105 0.000 0.872 42 V CB 1.519 33.368 31.823 0.043 0.000 0.998 42 V HN 0.898 nan 8.190 nan 0.000 0.423 43 A N 3.107 125.972 122.820 0.075 0.000 2.435 43 A HA 0.761 5.081 4.320 -0.000 0.000 0.304 43 A C -0.570 177.042 177.584 0.046 0.000 1.064 43 A CA -0.644 51.426 52.037 0.055 0.000 0.727 43 A CB 1.567 20.598 19.000 0.052 0.000 1.284 43 A HN 0.814 nan 8.150 nan 0.000 0.415 44 E N 1.280 121.503 120.200 0.038 0.000 1.996 44 E HA 0.273 4.623 4.350 -0.000 0.000 0.280 44 E C -0.984 175.643 176.600 0.045 0.000 1.092 44 E CA -0.119 56.302 56.400 0.034 0.000 0.862 44 E CB 0.180 29.896 29.700 0.027 0.000 1.066 44 E HN 0.502 nan 8.360 nan 0.000 0.396 45 N N 5.513 124.239 118.700 0.044 0.000 2.558 45 N HA 0.206 4.946 4.740 -0.000 0.000 0.285 45 N C -2.209 173.319 175.510 0.030 0.000 1.112 45 N CA -1.619 51.460 53.050 0.048 0.000 0.857 45 N CB 1.617 40.146 38.487 0.071 0.000 1.376 45 N HN 0.200 nan 8.380 nan 0.000 0.526 46 P HA -0.030 nan 4.420 nan 0.000 0.225 46 P C 0.267 177.566 177.300 -0.001 0.000 1.156 46 P CA 0.364 63.468 63.100 0.007 0.000 0.787 46 P CB 0.341 32.043 31.700 0.003 0.000 0.802 47 S N 0.021 115.716 115.700 -0.009 0.000 2.564 47 S HA 0.131 4.601 4.470 -0.000 0.000 0.278 47 S C 1.180 175.774 174.600 -0.011 0.000 1.333 47 S CA -0.450 57.733 58.200 -0.028 0.000 1.048 47 S CB 0.519 63.677 63.200 -0.069 0.000 0.900 47 S HN -0.028 nan 8.310 nan 0.000 0.505 48 R N 2.262 122.753 120.500 -0.014 0.000 2.290 48 R HA 0.211 4.550 4.340 -0.000 0.000 0.197 48 R C 1.367 177.669 176.300 0.003 0.000 0.913 48 R CA 0.553 56.654 56.100 0.002 0.000 1.040 48 R CB 0.036 30.337 30.300 0.002 0.000 0.992 48 R HN 0.628 nan 8.270 nan 0.000 0.500 49 S N -0.084 115.601 115.700 -0.025 0.000 2.591 49 S HA 0.227 4.697 4.470 -0.000 0.000 0.235 49 S C 0.310 174.884 174.600 -0.044 0.000 1.074 49 S CA -0.160 58.023 58.200 -0.030 0.000 0.925 49 S CB 0.391 63.559 63.200 -0.055 0.000 0.818 49 S HN 0.109 nan 8.310 nan 0.000 0.535 50 L N 4.004 125.139 121.223 -0.146 0.000 2.363 50 L HA 0.251 4.591 4.340 -0.000 0.000 0.286 50 L C -0.117 176.781 176.870 0.047 0.000 1.106 50 L CA -0.305 54.363 54.840 -0.286 0.000 0.859 50 L CB 0.093 41.683 42.059 -0.783 0.000 1.223 50 L HN 0.198 nan 8.230 nan 0.000 0.446 51 Q N 3.554 123.521 119.800 0.279 0.000 2.288 51 Q HA 0.183 4.523 4.340 -0.000 0.000 0.254 51 Q C 0.144 176.460 176.000 0.526 0.000 0.932 51 Q CA -0.109 55.896 55.803 0.336 0.000 0.902 51 Q CB 1.883 30.781 28.738 0.268 0.000 1.203 51 Q HN 0.549 nan 8.270 nan 0.000 0.415 52 K N 1.096 121.708 120.400 0.354 0.000 2.367 52 K HA 0.301 4.621 4.320 -0.000 0.000 0.195 52 K C 0.353 176.989 176.600 0.059 0.000 1.060 52 K CA 0.324 56.751 56.287 0.234 0.000 1.022 52 K CB 0.783 33.340 32.500 0.095 0.000 0.894 52 K HN 0.455 nan 8.250 nan 0.000 0.540 53 I N 0.343 120.983 120.570 0.116 0.000 2.474 53 I HA 0.222 4.392 4.170 -0.000 0.000 0.294 53 I C -0.429 175.778 176.117 0.149 0.000 1.005 53 I CA -0.660 60.663 61.300 0.039 0.000 1.113 53 I CB 2.122 40.147 38.000 0.042 0.000 1.289 53 I HN -0.151 nan 8.210 nan 0.000 0.436 54 S N 3.580 119.287 115.700 0.012 0.000 2.588 54 S HA 0.300 4.770 4.470 -0.000 0.000 0.269 54 S C -1.353 172.764 174.600 -0.805 0.000 1.157 54 S CA -0.726 57.277 58.200 -0.328 0.000 0.824 54 S CB 1.718 64.837 63.200 -0.135 0.000 1.126 54 S HN 0.673 nan 8.310 nan 0.000 0.464 55 E N 1.761 121.241 120.200 -1.201 0.000 2.313 55 E HA 0.373 4.722 4.350 -0.000 0.000 0.276 55 E C 0.125 176.554 176.600 -0.284 0.000 1.031 55 E CA -0.265 55.630 56.400 -0.842 0.000 0.857 55 E CB 0.665 29.960 29.700 -0.674 0.000 1.040 55 E HN 0.634 nan 8.360 nan 0.000 0.408 56 L N 3.520 124.707 121.223 -0.061 0.000 2.435 56 L HA 0.253 4.593 4.340 -0.000 0.000 0.195 56 L C 0.058 177.050 176.870 0.202 0.000 1.072 56 L CA 0.056 54.936 54.840 0.067 0.000 0.833 56 L CB 0.395 42.553 42.059 0.165 0.000 1.081 56 L HN 0.598 nan 8.230 nan 0.000 0.485 57 Y N -0.930 119.390 120.300 0.033 0.000 2.900 57 Y HA 0.136 4.686 4.550 -0.000 0.000 0.318 57 Y C 0.461 176.403 175.900 0.070 0.000 1.457 57 Y CA -1.009 57.122 58.100 0.051 0.000 1.082 57 Y CB 0.577 39.080 38.460 0.071 0.000 1.419 57 Y HN -0.088 nan 8.280 nan 0.000 0.459 58 D N 0.349 120.678 120.400 -0.118 0.000 2.230 58 D HA -0.191 4.449 4.640 -0.000 0.000 0.189 58 D C 1.083 177.430 176.300 0.078 0.000 1.006 58 D CA 1.955 55.934 54.000 -0.036 0.000 0.853 58 D CB 0.088 40.889 40.800 0.001 0.000 0.959 58 D HN 0.317 nan 8.370 nan 0.000 0.449 59 R N -0.205 120.358 120.500 0.104 0.000 2.509 59 R HA 0.269 4.609 4.340 -0.000 0.000 0.300 59 R C -0.373 176.024 176.300 0.163 0.000 0.985 59 R CA -0.138 56.003 56.100 0.068 0.000 1.092 59 R CB 0.501 30.724 30.300 -0.129 0.000 1.237 59 R HN 0.067 nan 8.270 nan 0.000 0.546 60 V N 0.127 120.178 119.914 0.228 0.000 2.459 60 V HA 0.733 4.853 4.120 -0.000 0.000 0.295 60 V C 0.527 176.800 176.094 0.298 0.000 1.029 60 V CA -0.973 61.489 62.300 0.270 0.000 0.874 60 V CB 1.890 33.870 31.823 0.260 0.000 0.985 60 V HN 0.273 nan 8.190 nan 0.000 0.438 61 G N 2.277 111.311 108.800 0.389 0.000 2.511 61 G HA2 0.752 4.711 3.960 -0.000 0.000 0.318 61 G HA3 0.752 4.711 3.960 -0.000 0.000 0.318 61 G C -1.811 173.279 174.900 0.317 0.000 1.210 61 G CA -0.533 44.804 45.100 0.396 0.000 0.969 61 G HN 0.515 nan 8.290 nan 0.000 0.484 62 F N 0.499 120.356 119.950 -0.154 0.000 2.576 62 F HA 0.772 5.299 4.527 0.000 0.000 0.313 62 F C -0.290 175.240 175.800 -0.450 0.000 1.078 62 F CA -0.707 57.179 58.000 -0.190 0.000 0.921 62 F CB 2.354 41.281 39.000 -0.121 0.000 1.232 62 F HN 0.785 nan 8.300 nan 0.000 0.459 63 A N 3.612 125.896 122.820 -0.895 0.000 2.517 63 A HA 0.929 5.249 4.320 -0.000 0.000 0.297 63 A C -1.862 175.137 177.584 -0.975 0.000 1.050 63 A CA -0.063 51.528 52.037 -0.743 0.000 0.694 63 A CB 1.152 19.915 19.000 -0.394 0.000 1.277 63 A HN 1.630 nan 8.150 nan 0.000 0.400 64 A N 0.478 122.765 122.820 -0.888 0.000 2.556 64 A HA 1.029 5.349 4.320 -0.000 0.000 0.294 64 A C -0.483 176.595 177.584 -0.843 0.000 1.091 64 A CA -0.069 51.393 52.037 -0.958 0.000 0.704 64 A CB 1.479 19.731 19.000 -1.247 0.000 1.300 64 A HN 2.604 nan 8.150 nan 0.000 0.406 65 A N -0.199 122.290 122.820 -0.551 0.000 2.422 65 A HA 0.994 5.314 4.320 -0.000 0.000 0.302 65 A C 0.240 177.821 177.584 -0.006 0.000 1.041 65 A CA 0.284 52.181 52.037 -0.233 0.000 0.708 65 A CB 1.204 20.141 19.000 -0.104 0.000 1.257 65 A HN 2.847 nan 8.150 nan 0.000 0.414 66 G N 0.708 109.645 108.800 0.228 0.000 2.247 66 G HA2 0.186 4.146 3.960 -0.000 0.000 0.229 66 G HA3 0.186 4.146 3.960 -0.000 0.000 0.229 66 G C -0.692 174.424 174.900 0.360 0.000 1.345 66 G CA -0.356 44.911 45.100 0.278 0.000 1.100 66 G HN 0.841 nan 8.290 nan 0.000 0.473 67 K N 0.434 120.951 120.400 0.195 0.000 2.349 67 K HA 0.456 4.776 4.320 -0.000 0.000 0.288 67 K C 1.170 177.613 176.600 -0.260 0.000 1.058 67 K CA -0.366 55.930 56.287 0.015 0.000 0.953 67 K CB 0.335 32.797 32.500 -0.063 0.000 0.997 67 K HN 0.399 nan 8.250 nan 0.000 0.477 68 F N 5.068 124.702 119.950 -0.525 0.000 2.043 68 F HA -0.338 4.189 4.527 -0.000 0.000 0.297 68 F C 1.683 176.994 175.800 -0.814 0.000 1.121 68 F CA 2.680 60.056 58.000 -1.040 0.000 1.199 68 F CB -0.406 38.276 39.000 -0.528 0.000 0.968 68 F HN 0.850 nan 8.300 nan 0.000 0.478 69 N N -0.587 117.863 118.700 -0.416 0.000 2.258 69 N HA -0.231 4.509 4.740 -0.000 0.000 0.187 69 N C 1.447 176.677 175.510 -0.468 0.000 1.012 69 N CA 1.818 54.641 53.050 -0.379 0.000 0.870 69 N CB -0.619 37.775 38.487 -0.155 0.000 0.977 69 N HN 0.545 nan 8.380 nan 0.000 0.434 70 E N -0.188 119.687 120.200 -0.542 0.000 2.086 70 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 70 E C 1.507 177.937 176.600 -0.284 0.000 0.975 70 E CA 1.111 57.117 56.400 -0.657 0.000 0.813 70 E CB -0.187 28.948 29.700 -0.943 0.000 0.768 70 E HN 0.688 nan 8.360 nan 0.000 0.457 71 F N 0.689 120.512 119.950 -0.211 0.000 2.512 71 F HA 0.142 4.669 4.527 0.000 0.000 0.296 71 F C 1.568 177.297 175.800 -0.118 0.000 1.110 71 F CA 0.653 58.622 58.000 -0.050 0.000 1.446 71 F CB -0.406 38.611 39.000 0.028 0.000 1.092 71 F HN -0.148 nan 8.300 nan 0.000 0.554 72 D N 0.791 120.928 120.400 -0.438 0.000 2.183 72 D HA -0.187 4.453 4.640 -0.000 0.000 0.203 72 D C 1.975 178.151 176.300 -0.207 0.000 0.969 72 D CA 1.243 54.981 54.000 -0.436 0.000 0.842 72 D CB -0.262 39.964 40.800 -0.958 0.000 0.957 72 D HN 0.269 nan 8.370 nan 0.000 0.484 73 N N -0.613 117.995 118.700 -0.154 0.000 2.166 73 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 73 N C 1.642 177.197 175.510 0.075 0.000 1.019 73 N CA 0.925 53.966 53.050 -0.016 0.000 0.856 73 N CB -0.067 38.450 38.487 0.050 0.000 0.993 73 N HN 0.225 nan 8.380 nan 0.000 0.426 74 L N -0.411 120.898 121.223 0.144 0.000 2.179 74 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 74 L C 2.570 179.506 176.870 0.111 0.000 1.096 74 L CA 0.480 55.464 54.840 0.240 0.000 0.779 74 L CB -0.323 41.921 42.059 0.307 0.000 0.922 74 L HN 0.216 nan 8.230 nan 0.000 0.443 75 R N 0.547 120.928 120.500 -0.198 0.000 2.075 75 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 75 R C 2.464 178.610 176.300 -0.257 0.000 1.126 75 R CA 1.229 56.952 56.100 -0.629 0.000 0.963 75 R CB 0.003 29.905 30.300 -0.663 0.000 0.858 75 R HN 0.254 nan 8.270 nan 0.000 0.435 76 R N -0.700 119.722 120.500 -0.129 0.000 2.073 76 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 76 R C 2.355 178.646 176.300 -0.013 0.000 1.134 76 R CA 1.421 57.484 56.100 -0.062 0.000 0.952 76 R CB -0.531 29.745 30.300 -0.041 0.000 0.850 76 R HN 0.370 nan 8.270 nan 0.000 0.433 77 G N -0.096 108.718 108.800 0.023 0.000 2.422 77 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 77 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 77 G C 1.419 176.338 174.900 0.031 0.000 1.140 77 G CA 0.785 45.913 45.100 0.045 0.000 0.775 77 G HN 0.460 nan 8.290 nan 0.000 0.545 78 G N 0.859 109.672 108.800 0.022 0.000 2.403 78 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.216 78 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.216 78 G C 1.715 176.636 174.900 0.035 0.000 1.154 78 G CA 0.517 45.585 45.100 -0.053 0.000 0.784 78 G HN 0.429 nan 8.290 nan 0.000 0.538 79 I N 0.170 120.749 120.570 0.016 0.000 2.315 79 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 79 I C 2.781 178.935 176.117 0.061 0.000 1.117 79 I CA 1.082 62.406 61.300 0.040 0.000 1.404 79 I CB -0.038 37.955 38.000 -0.010 0.000 1.071 79 I HN 0.170 nan 8.210 nan 0.000 0.419 80 Q N 0.973 120.803 119.800 0.050 0.000 2.050 80 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 80 Q C 2.074 178.109 176.000 0.058 0.000 0.980 80 Q CA 2.068 57.900 55.803 0.047 0.000 0.840 80 Q CB -0.500 28.267 28.738 0.048 0.000 0.898 80 Q HN 0.473 nan 8.270 nan 0.000 0.424 81 F N 0.153 120.065 119.950 -0.064 0.000 2.084 81 F HA -0.061 4.466 4.527 -0.000 0.000 0.296 81 F C 1.980 177.725 175.800 -0.092 0.000 1.111 81 F CA 1.635 59.584 58.000 -0.085 0.000 1.224 81 F CB -0.732 38.179 39.000 -0.149 0.000 0.991 81 F HN 0.151 nan 8.300 nan 0.000 0.471 82 A N -0.070 122.750 122.820 -0.000 0.000 1.908 82 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 82 A C 1.904 179.344 177.584 -0.240 0.000 1.181 82 A CA 2.160 54.080 52.037 -0.194 0.000 0.627 82 A CB -1.022 17.949 19.000 -0.050 0.000 0.818 82 A HN 0.466 nan 8.150 nan 0.000 0.445 83 D N -1.018 119.394 120.400 0.020 0.000 2.183 83 D HA -0.045 4.595 4.640 -0.000 0.000 0.203 83 D C 1.986 178.314 176.300 0.047 0.000 0.969 83 D CA 1.625 55.709 54.000 0.141 0.000 0.842 83 D CB -0.479 40.395 40.800 0.124 0.000 0.957 83 D HN 0.390 nan 8.370 nan 0.000 0.484 84 T N 0.761 115.276 114.554 -0.066 0.000 2.777 84 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 84 T C 1.922 176.572 174.700 -0.084 0.000 1.040 84 T CA 0.664 62.724 62.100 -0.065 0.000 1.141 84 T CB 0.213 69.007 68.868 -0.123 0.000 0.868 84 T HN 0.016 nan 8.240 nan 0.000 0.444 85 R N 0.795 121.136 120.500 -0.265 0.000 2.075 85 R HA 0.059 4.399 4.340 -0.000 0.000 0.232 85 R C 2.811 179.106 176.300 -0.009 0.000 1.126 85 R CA 1.356 57.342 56.100 -0.190 0.000 0.963 85 R CB -1.234 28.779 30.300 -0.477 0.000 0.858 85 R HN 0.478 nan 8.270 nan 0.000 0.435 86 G N -0.528 108.229 108.800 -0.072 0.000 2.422 86 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 86 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 86 G C 1.367 176.362 174.900 0.159 0.000 1.140 86 G CA 0.378 45.521 45.100 0.072 0.000 0.775 86 G HN 0.333 nan 8.290 nan 0.000 0.545 87 Y N 1.598 121.908 120.300 0.018 0.000 2.243 87 Y HA 0.287 4.837 4.550 -0.000 0.000 0.293 87 Y C 2.785 178.639 175.900 -0.076 0.000 1.124 87 Y CA 0.909 59.003 58.100 -0.009 0.000 1.159 87 Y CB -0.168 38.282 38.460 -0.017 0.000 1.008 87 Y HN 0.205 nan 8.280 nan 0.000 0.527 88 A N -1.391 121.344 122.820 -0.141 0.000 2.014 88 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 88 A C 0.911 178.091 177.584 -0.674 0.000 1.163 88 A CA 1.259 53.047 52.037 -0.415 0.000 0.652 88 A CB -0.562 18.212 19.000 -0.376 0.000 0.808 88 A HN 0.557 nan 8.150 nan 0.000 0.449 89 Y N -0.328 119.898 120.300 -0.124 0.000 2.797 89 Y HA 0.397 4.947 4.550 -0.000 0.000 0.120 89 Y C -0.128 175.725 175.900 -0.078 0.000 0.876 89 Y CA -0.147 57.894 58.100 -0.098 0.000 1.835 89 Y CB 0.072 38.481 38.460 -0.086 0.000 1.190 89 Y HN 0.347 nan 8.280 nan 0.000 0.295 90 D N -1.792 118.700 120.400 0.153 0.000 2.579 90 D HA 0.358 4.998 4.640 -0.000 0.000 0.257 90 D C -0.046 176.329 176.300 0.126 0.000 1.176 90 D CA -0.832 53.224 54.000 0.093 0.000 0.914 90 D CB 1.146 41.987 40.800 0.069 0.000 1.431 90 D HN 0.044 nan 8.370 nan 0.000 0.454 91 R N -0.531 120.071 120.500 0.171 0.000 2.148 91 R HA -0.017 4.323 4.340 -0.000 0.000 0.227 91 R C 1.807 178.276 176.300 0.282 0.000 1.103 91 R CA 0.777 57.064 56.100 0.312 0.000 0.983 91 R CB -0.115 30.380 30.300 0.326 0.000 0.874 91 R HN 0.408 nan 8.270 nan 0.000 0.451 92 R N 0.930 121.527 120.500 0.162 0.000 2.276 92 R HA -0.112 4.228 4.340 -0.000 0.000 0.203 92 R C 1.317 177.670 176.300 0.087 0.000 1.017 92 R CA 1.114 57.290 56.100 0.126 0.000 1.010 92 R CB -0.001 30.292 30.300 -0.011 0.000 0.900 92 R HN 0.129 nan 8.270 nan 0.000 0.469 93 D N -0.550 119.874 120.400 0.039 0.000 2.178 93 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 93 D C -0.100 176.164 176.300 -0.060 0.000 0.974 93 D CA 0.589 54.568 54.000 -0.035 0.000 0.841 93 D CB 0.300 41.058 40.800 -0.070 0.000 0.953 93 D HN -0.052 nan 8.370 nan 0.000 0.478 94 V N 1.848 121.705 119.914 -0.095 0.000 2.397 94 V HA 0.271 4.391 4.120 -0.000 0.000 0.262 94 V C 0.626 176.727 176.094 0.010 0.000 1.047 94 V CA 0.272 62.475 62.300 -0.162 0.000 1.003 94 V CB 0.167 31.630 31.823 -0.600 0.000 1.037 94 V HN 0.330 nan 8.190 nan 0.000 0.480 95 T N 1.444 116.013 114.554 0.026 0.000 2.926 95 T HA 0.598 4.948 4.350 -0.000 0.000 0.289 95 T C 1.269 176.004 174.700 0.058 0.000 1.054 95 T CA -0.008 62.136 62.100 0.074 0.000 1.015 95 T CB 1.881 70.786 68.868 0.062 0.000 1.167 95 T HN 0.497 nan 8.240 nan 0.000 0.526 96 G N -0.111 108.752 108.800 0.104 0.000 2.402 96 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 96 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 96 G C 1.472 176.254 174.900 -0.196 0.000 1.162 96 G CA 0.537 45.701 45.100 0.106 0.000 0.777 96 G HN 0.811 nan 8.290 nan 0.000 0.539 97 R N 0.031 120.385 120.500 -0.243 0.000 2.091 97 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 97 R C 2.569 178.685 176.300 -0.306 0.000 1.136 97 R CA 1.879 57.704 56.100 -0.457 0.000 0.959 97 R CB -0.325 29.883 30.300 -0.153 0.000 0.856 97 R HN 0.506 nan 8.270 nan 0.000 0.437 98 Q N 0.240 119.946 119.800 -0.157 0.000 2.046 98 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 98 Q C 2.218 178.116 176.000 -0.171 0.000 0.975 98 Q CA 1.454 57.191 55.803 -0.109 0.000 0.836 98 Q CB -0.004 28.728 28.738 -0.010 0.000 0.896 98 Q HN 0.379 nan 8.270 nan 0.000 0.428 99 L N -0.066 121.073 121.223 -0.141 0.000 2.141 99 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 99 L C 2.436 179.179 176.870 -0.211 0.000 1.094 99 L CA 0.912 55.623 54.840 -0.216 0.000 0.763 99 L CB -0.395 41.643 42.059 -0.036 0.000 0.908 99 L HN 0.269 nan 8.230 nan 0.000 0.437 100 A N -0.176 122.553 122.820 -0.151 0.000 1.898 100 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 100 A C 2.144 179.651 177.584 -0.127 0.000 1.181 100 A CA 1.756 53.732 52.037 -0.101 0.000 0.620 100 A CB -0.582 18.164 19.000 -0.423 0.000 0.819 100 A HN 0.418 nan 8.150 nan 0.000 0.442 101 N N 0.376 118.944 118.700 -0.220 0.000 2.120 101 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 101 N C 1.634 177.016 175.510 -0.214 0.000 1.024 101 N CA 1.743 54.679 53.050 -0.190 0.000 0.852 101 N CB -0.297 38.077 38.487 -0.189 0.000 1.003 101 N HN 0.203 nan 8.380 nan 0.000 0.424 102 V N 0.361 120.062 119.914 -0.355 0.000 2.427 102 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 102 V C 1.761 177.651 176.094 -0.340 0.000 1.051 102 V CA 1.193 63.186 62.300 -0.511 0.000 1.048 102 V CB -0.723 30.475 31.823 -1.041 0.000 0.666 102 V HN 0.240 nan 8.190 nan 0.000 0.456 103 Y N 0.630 120.822 120.300 -0.180 0.000 2.263 103 Y HA -0.022 4.528 4.550 -0.000 0.000 0.292 103 Y C 2.505 178.356 175.900 -0.081 0.000 1.130 103 Y CA 0.716 58.764 58.100 -0.086 0.000 1.179 103 Y CB -1.021 37.432 38.460 -0.012 0.000 0.998 103 Y HN 0.186 nan 8.280 nan 0.000 0.532 104 A N -0.488 122.365 122.820 0.055 0.000 1.902 104 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 104 A C 2.143 179.704 177.584 -0.039 0.000 1.181 104 A CA 1.862 53.891 52.037 -0.013 0.000 0.623 104 A CB -0.646 18.326 19.000 -0.047 0.000 0.818 104 A HN 0.403 nan 8.150 nan 0.000 0.443 105 Q N -0.512 119.249 119.800 -0.066 0.000 2.079 105 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 105 Q C 2.108 178.075 176.000 -0.055 0.000 0.974 105 Q CA 2.421 58.180 55.803 -0.074 0.000 0.840 105 Q CB -0.536 28.133 28.738 -0.115 0.000 0.898 105 Q HN 0.632 nan 8.270 nan 0.000 0.430 106 T N 0.448 114.972 114.554 -0.050 0.000 2.737 106 T HA -0.075 4.275 4.350 -0.000 0.000 0.265 106 T C 1.728 176.404 174.700 -0.039 0.000 1.038 106 T CA 1.188 63.264 62.100 -0.038 0.000 1.144 106 T CB -0.270 68.596 68.868 -0.003 0.000 0.866 106 T HN 0.188 nan 8.240 nan 0.000 0.434 107 L N 0.782 122.005 121.223 0.000 0.000 2.093 107 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 107 L C 3.002 179.891 176.870 0.031 0.000 1.085 107 L CA 1.218 56.061 54.840 0.005 0.000 0.755 107 L CB -0.888 41.194 42.059 0.040 0.000 0.904 107 L HN 0.381 nan 8.230 nan 0.000 0.435 108 G N -0.955 107.848 108.800 0.005 0.000 2.422 108 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 108 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 108 G C 1.571 176.519 174.900 0.079 0.000 1.146 108 G CA 1.270 46.386 45.100 0.027 0.000 0.769 108 G HN 0.281 nan 8.290 nan 0.000 0.547 109 T N 1.100 115.670 114.554 0.026 0.000 2.857 109 T HA 0.040 4.390 4.350 -0.000 0.000 0.266 109 T C 2.386 177.091 174.700 0.009 0.000 1.048 109 T CA 0.652 62.760 62.100 0.013 0.000 1.139 109 T CB -0.067 68.789 68.868 -0.021 0.000 0.874 109 T HN 0.243 nan 8.240 nan 0.000 0.455 110 I N 0.281 120.837 120.570 -0.023 0.000 2.252 110 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 110 I C 2.080 178.224 176.117 0.045 0.000 1.102 110 I CA 1.197 62.453 61.300 -0.072 0.000 1.385 110 I CB -0.336 37.488 38.000 -0.294 0.000 1.064 110 I HN 0.137 nan 8.210 nan 0.000 0.414 111 F N 1.443 121.380 119.950 -0.022 0.000 2.171 111 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 111 F C 2.434 178.250 175.800 0.026 0.000 1.090 111 F CA 1.973 59.995 58.000 0.036 0.000 1.293 111 F CB -0.301 38.737 39.000 0.064 0.000 1.013 111 F HN -0.043 nan 8.300 nan 0.000 0.486 112 T N -1.043 113.582 114.554 0.117 0.000 2.866 112 T HA -0.051 4.299 4.350 -0.000 0.000 0.250 112 T C 1.615 176.299 174.700 -0.026 0.000 1.033 112 T CA 1.266 63.384 62.100 0.030 0.000 1.145 112 T CB -0.088 68.837 68.868 0.095 0.000 0.866 112 T HN 0.042 nan 8.240 nan 0.000 0.434 113 E N 1.070 121.264 120.200 -0.009 0.000 2.140 113 E HA 0.151 4.501 4.350 -0.000 0.000 0.191 113 E C 0.959 177.543 176.600 -0.028 0.000 0.973 113 E CA 0.508 56.897 56.400 -0.019 0.000 0.829 113 E CB 0.078 29.772 29.700 -0.011 0.000 0.781 113 E HN 0.492 nan 8.360 nan 0.000 0.466 114 Q N -0.583 119.199 119.800 -0.030 0.000 2.354 114 Q HA 0.350 4.690 4.340 -0.000 0.000 0.244 114 Q C 0.983 176.968 176.000 -0.026 0.000 0.969 114 Q CA 0.088 55.880 55.803 -0.020 0.000 0.885 114 Q CB 1.366 30.098 28.738 -0.010 0.000 1.241 114 Q HN 0.207 nan 8.270 nan 0.000 0.461 115 A N 2.881 125.695 122.820 -0.010 0.000 1.917 115 A HA -0.167 4.152 4.320 -0.000 0.000 0.219 115 A C 0.755 178.327 177.584 -0.019 0.000 1.182 115 A CA 1.550 53.577 52.037 -0.016 0.000 0.633 115 A CB 0.066 19.065 19.000 -0.002 0.000 0.819 115 A HN 0.562 nan 8.150 nan 0.000 0.448 116 K N 0.163 120.572 120.400 0.017 0.000 2.426 116 K HA 0.392 4.712 4.320 -0.000 0.000 0.254 116 K C -2.991 173.667 176.600 0.096 0.000 0.936 116 K CA -2.393 53.914 56.287 0.034 0.000 0.801 116 K CB 1.965 34.496 32.500 0.051 0.000 1.139 116 K HN 0.070 nan 8.250 nan 0.000 0.424 117 P HA 0.015 nan 4.420 nan 0.000 0.273 117 P C -0.907 176.611 177.300 0.362 0.000 1.250 117 P CA -0.268 62.958 63.100 0.210 0.000 0.793 117 P CB 0.422 32.265 31.700 0.239 0.000 1.011 118 Y N 0.158 120.560 120.300 0.170 0.000 2.336 118 Y HA 0.113 4.663 4.550 -0.000 0.000 0.335 118 Y C 1.216 177.202 175.900 0.144 0.000 1.046 118 Y CA -0.434 57.749 58.100 0.138 0.000 1.198 118 Y CB 0.091 38.635 38.460 0.141 0.000 1.182 118 Y HN 0.359 nan 8.280 nan 0.000 0.502 119 E N 3.507 123.809 120.200 0.169 0.000 2.148 119 E HA 0.287 4.637 4.350 -0.000 0.000 0.308 119 E C -0.665 176.021 176.600 0.143 0.000 1.278 119 E CA -0.255 56.208 56.400 0.104 0.000 1.368 119 E CB -0.084 29.640 29.700 0.039 0.000 1.229 119 E HN 0.385 nan 8.360 nan 0.000 0.494 120 V N -1.975 118.067 119.914 0.212 0.000 3.114 120 V HA 0.585 4.705 4.120 -0.000 0.000 0.308 120 V C -0.736 175.452 176.094 0.156 0.000 1.168 120 V CA -1.078 61.341 62.300 0.198 0.000 1.015 120 V CB 2.463 34.434 31.823 0.246 0.000 1.050 120 V HN 0.219 nan 8.190 nan 0.000 0.433 121 E N 1.495 121.720 120.200 0.043 0.000 2.278 121 E HA 0.700 5.050 4.350 -0.000 0.000 0.272 121 E C -1.761 174.744 176.600 -0.158 0.000 0.890 121 E CA -0.674 55.720 56.400 -0.010 0.000 0.770 121 E CB 2.122 31.830 29.700 0.013 0.000 1.212 121 E HN 0.818 nan 8.360 nan 0.000 0.415 122 L N 2.299 123.407 121.223 -0.192 0.000 2.333 122 L HA 0.704 5.044 4.340 -0.000 0.000 0.269 122 L C -0.631 176.080 176.870 -0.265 0.000 1.010 122 L CA -1.203 53.415 54.840 -0.370 0.000 0.818 122 L CB 1.978 43.774 42.059 -0.438 0.000 1.306 122 L HN 0.545 nan 8.230 nan 0.000 0.430 123 C N 2.188 121.280 119.300 -0.345 0.000 2.431 123 C HA 0.754 5.214 4.460 -0.000 0.000 0.321 123 C C -0.548 174.429 174.990 -0.020 0.000 1.202 123 C CA -0.322 58.636 59.018 -0.100 0.000 1.398 123 C CB 1.130 28.872 27.740 0.003 0.000 2.047 123 C HN 0.560 nan 8.230 nan 0.000 0.465 124 V N 5.754 125.775 119.914 0.177 0.000 2.409 124 V HA 0.820 4.940 4.120 -0.000 0.000 0.291 124 V C 0.460 176.791 176.094 0.393 0.000 1.020 124 V CA -0.025 62.464 62.300 0.315 0.000 0.848 124 V CB 1.387 33.415 31.823 0.343 0.000 0.990 124 V HN 1.142 nan 8.190 nan 0.000 0.430 125 A N 4.224 127.300 122.820 0.427 0.000 2.374 125 A HA 0.890 5.210 4.320 -0.000 0.000 0.317 125 A C -0.670 177.105 177.584 0.319 0.000 1.094 125 A CA -0.608 51.639 52.037 0.349 0.000 0.765 125 A CB 1.669 20.857 19.000 0.313 0.000 1.268 125 A HN 0.799 nan 8.150 nan 0.000 0.438 126 E N 0.976 121.314 120.200 0.229 0.000 2.272 126 E HA 0.580 4.930 4.350 -0.000 0.000 0.269 126 E C -1.064 175.601 176.600 0.108 0.000 0.877 126 E CA -0.680 55.832 56.400 0.186 0.000 0.755 126 E CB 2.052 31.874 29.700 0.204 0.000 1.192 126 E HN 0.774 nan 8.360 nan 0.000 0.422 127 V N 0.381 120.341 119.914 0.077 0.000 3.177 127 V HA 0.911 5.031 4.120 -0.000 0.000 0.319 127 V C 0.251 176.347 176.094 0.003 0.000 1.125 127 V CA -0.617 61.702 62.300 0.031 0.000 1.029 127 V CB 1.158 32.995 31.823 0.022 0.000 1.119 127 V HN 0.811 nan 8.190 nan 0.000 0.452 128 A N 0.401 123.227 122.820 0.010 0.000 2.406 128 A HA 0.399 4.719 4.320 -0.000 0.000 0.243 128 A C 0.363 177.957 177.584 0.017 0.000 1.082 128 A CA -0.271 51.788 52.037 0.037 0.000 0.786 128 A CB -0.390 18.638 19.000 0.046 0.000 1.029 128 A HN 1.000 nan 8.150 nan 0.000 0.495 129 H N -0.823 118.300 119.070 0.088 0.000 2.603 129 H HA 0.091 4.647 4.556 -0.000 0.000 0.370 129 H C -0.596 174.813 175.328 0.134 0.000 1.225 129 H CA 0.404 56.524 56.048 0.121 0.000 1.410 129 H CB 0.415 30.242 29.762 0.109 0.000 1.495 129 H HN 0.663 nan 8.280 nan 0.000 0.602 130 Y N 0.436 120.828 120.300 0.154 0.000 2.721 130 Y HA 0.029 4.579 4.550 -0.000 0.000 0.329 130 Y C 1.333 177.280 175.900 0.080 0.000 1.211 130 Y CA 1.237 59.391 58.100 0.091 0.000 1.512 130 Y CB -0.150 38.357 38.460 0.077 0.000 1.249 130 Y HN 0.956 nan 8.280 nan 0.000 0.549 131 G N 3.807 112.311 108.800 -0.494 0.000 2.148 131 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 131 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 131 G C -0.018 174.795 174.900 -0.145 0.000 0.981 131 G CA 0.260 45.120 45.100 -0.399 0.000 0.670 131 G HN 0.619 nan 8.290 nan 0.000 0.528 132 E N -0.125 120.040 120.200 -0.057 0.000 2.221 132 E HA 0.575 4.925 4.350 -0.000 0.000 0.268 132 E C -0.535 176.061 176.600 -0.007 0.000 0.933 132 E CA -0.537 55.861 56.400 -0.004 0.000 0.809 132 E CB 1.298 31.036 29.700 0.063 0.000 1.190 132 E HN 0.097 nan 8.360 nan 0.000 0.406 133 T N 2.646 117.198 114.554 -0.003 0.000 2.770 133 T HA 0.396 4.746 4.350 -0.000 0.000 0.297 133 T C -0.483 174.223 174.700 0.010 0.000 0.997 133 T CA -0.516 61.580 62.100 -0.006 0.000 0.949 133 T CB 0.428 69.289 68.868 -0.012 0.000 0.941 133 T HN 0.281 nan 8.240 nan 0.000 0.457 134 K N 2.420 122.827 120.400 0.011 0.000 2.561 134 K HA 0.416 4.736 4.320 -0.000 0.000 0.254 134 K C -0.954 175.651 176.600 0.007 0.000 0.942 134 K CA -0.907 55.392 56.287 0.019 0.000 0.818 134 K CB 1.973 34.500 32.500 0.046 0.000 1.306 134 K HN 0.431 nan 8.250 nan 0.000 0.435 135 R N 3.965 124.466 120.500 0.003 0.000 2.442 135 R HA 0.231 4.571 4.340 -0.000 0.000 0.291 135 R C -2.339 173.955 176.300 -0.012 0.000 1.069 135 R CA -0.843 55.253 56.100 -0.006 0.000 1.022 135 R CB 0.444 30.738 30.300 -0.011 0.000 0.976 135 R HN 0.322 nan 8.270 nan 0.000 0.443 136 P HA -0.030 nan 4.420 nan 0.000 0.266 136 P C -1.162 176.106 177.300 -0.052 0.000 1.195 136 P CA 0.366 63.454 63.100 -0.020 0.000 0.768 136 P CB 0.618 32.302 31.700 -0.027 0.000 0.838 137 E N 1.847 122.021 120.200 -0.044 0.000 2.171 137 E HA 0.503 4.853 4.350 -0.000 0.000 0.271 137 E C -0.970 175.510 176.600 -0.200 0.000 0.916 137 E CA -0.609 55.696 56.400 -0.159 0.000 0.774 137 E CB 0.985 30.649 29.700 -0.059 0.000 1.128 137 E HN 0.225 nan 8.360 nan 0.000 0.403 138 L N 3.227 124.208 121.223 -0.404 0.000 2.385 138 L HA 0.448 4.788 4.340 -0.000 0.000 0.273 138 L C -1.377 175.198 176.870 -0.492 0.000 0.990 138 L CA -0.525 54.151 54.840 -0.273 0.000 0.821 138 L CB 0.930 42.891 42.059 -0.164 0.000 1.279 138 L HN 0.493 nan 8.230 nan 0.000 0.412 139 Y N 1.619 121.926 120.300 0.012 0.000 2.409 139 Y HA 0.633 5.183 4.550 -0.000 0.000 0.343 139 Y C -0.076 175.812 175.900 -0.019 0.000 0.973 139 Y CA -0.743 57.353 58.100 -0.006 0.000 1.064 139 Y CB 2.021 40.494 38.460 0.021 0.000 1.207 139 Y HN 0.432 nan 8.280 nan 0.000 0.452 140 R N 3.532 124.087 120.500 0.091 0.000 2.343 140 R HA 0.695 5.035 4.340 -0.000 0.000 0.320 140 R C -1.928 174.381 176.300 0.014 0.000 0.956 140 R CA -0.633 55.478 56.100 0.018 0.000 0.836 140 R CB 0.559 30.842 30.300 -0.028 0.000 1.151 140 R HN 0.732 nan 8.270 nan 0.000 0.450 141 I N 3.707 124.268 120.570 -0.016 0.000 2.406 141 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 141 I C 0.408 176.482 176.117 -0.073 0.000 0.999 141 I CA -0.353 60.926 61.300 -0.034 0.000 1.124 141 I CB 2.112 40.111 38.000 -0.000 0.000 1.289 141 I HN 0.661 nan 8.210 nan 0.000 0.441 142 T N 1.257 115.732 114.554 -0.131 0.000 2.936 142 T HA 0.325 4.675 4.350 -0.000 0.000 0.282 142 T C 1.234 175.805 174.700 -0.215 0.000 1.003 142 T CA -0.453 61.532 62.100 -0.192 0.000 1.005 142 T CB 0.611 69.251 68.868 -0.380 0.000 1.097 142 T HN 0.590 nan 8.240 nan 0.000 0.532 143 Y N 0.625 120.899 120.300 -0.043 0.000 2.283 143 Y HA -0.153 4.397 4.550 -0.000 0.000 0.285 143 Y C 1.677 177.490 175.900 -0.145 0.000 1.176 143 Y CA 1.588 59.686 58.100 -0.003 0.000 1.229 143 Y CB -1.091 37.416 38.460 0.079 0.000 0.975 143 Y HN 0.678 nan 8.280 nan 0.000 0.537 144 D N -1.042 118.934 120.400 -0.707 0.000 2.360 144 D HA 0.176 4.816 4.640 -0.000 0.000 0.210 144 D C 1.745 177.765 176.300 -0.467 0.000 1.047 144 D CA 0.638 54.072 54.000 -0.944 0.000 0.854 144 D CB 0.111 40.120 40.800 -1.318 0.000 0.936 144 D HN 0.549 nan 8.370 nan 0.000 0.514 145 G N -0.088 108.528 108.800 -0.305 0.000 2.148 145 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.203 145 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.203 145 G C 0.050 174.849 174.900 -0.168 0.000 0.993 145 G CA 0.043 45.040 45.100 -0.171 0.000 0.661 145 G HN 0.343 nan 8.290 nan 0.000 0.518 146 S N 0.081 115.642 115.700 -0.232 0.000 2.548 146 S HA 0.620 5.090 4.470 -0.000 0.000 0.277 146 S C 0.170 174.699 174.600 -0.119 0.000 1.315 146 S CA -0.080 58.012 58.200 -0.179 0.000 1.050 146 S CB 1.608 64.673 63.200 -0.225 0.000 0.918 146 S HN 0.696 nan 8.310 nan 0.000 0.497 147 I N 2.608 123.136 120.570 -0.071 0.000 2.465 147 I HA 0.707 4.877 4.170 -0.000 0.000 0.291 147 I C -0.719 175.400 176.117 0.003 0.000 1.014 147 I CA -0.683 60.608 61.300 -0.015 0.000 1.093 147 I CB 1.131 39.131 38.000 0.000 0.000 1.267 147 I HN 0.665 nan 8.210 nan 0.000 0.431 148 A N 5.511 128.343 122.820 0.021 0.000 2.356 148 A HA 0.438 4.758 4.320 -0.000 0.000 0.310 148 A C -1.285 176.292 177.584 -0.011 0.000 1.075 148 A CA -0.594 51.436 52.037 -0.011 0.000 0.746 148 A CB 1.248 20.214 19.000 -0.057 0.000 1.221 148 A HN 0.685 nan 8.150 nan 0.000 0.443 149 D N 2.282 122.649 120.400 -0.054 0.000 2.411 149 D HA 0.229 4.869 4.640 -0.000 0.000 0.225 149 D C -0.500 175.649 176.300 -0.252 0.000 1.156 149 D CA 0.160 54.044 54.000 -0.193 0.000 0.874 149 D CB 0.647 41.365 40.800 -0.136 0.000 1.034 149 D HN 0.387 nan 8.370 nan 0.000 0.502 150 E N 4.137 124.151 120.200 -0.309 0.000 2.174 150 E HA 0.214 4.564 4.350 -0.000 0.000 0.282 150 E C -1.672 174.693 176.600 -0.392 0.000 0.992 150 E CA -1.844 54.352 56.400 -0.339 0.000 0.803 150 E CB 1.636 31.145 29.700 -0.317 0.000 1.090 150 E HN 0.323 nan 8.360 nan 0.000 0.396 151 P HA 0.044 nan 4.420 nan 0.000 0.224 151 P C 0.523 177.494 177.300 -0.549 0.000 1.157 151 P CA 1.068 63.847 63.100 -0.535 0.000 0.799 151 P CB 0.403 31.691 31.700 -0.687 0.000 0.809 152 H N -2.420 116.432 119.070 -0.364 0.000 2.426 152 H HA 0.304 4.860 4.556 -0.000 0.000 0.286 152 H C 0.320 175.435 175.328 -0.355 0.000 0.990 152 H CA -0.069 55.727 56.048 -0.420 0.000 1.237 152 H CB 0.315 29.689 29.762 -0.646 0.000 1.466 152 H HN 0.072 nan 8.280 nan 0.000 0.525 153 F N -1.142 118.672 119.950 -0.228 0.000 2.686 153 F HA 0.669 5.196 4.527 -0.000 0.000 0.311 153 F C -1.777 173.951 175.800 -0.120 0.000 1.128 153 F CA -1.523 56.369 58.000 -0.180 0.000 0.946 153 F CB 1.250 40.120 39.000 -0.216 0.000 1.336 153 F HN -0.316 nan 8.300 nan 0.000 0.457 154 V N 1.965 121.966 119.914 0.146 0.000 2.709 154 V HA 0.725 4.845 4.120 -0.000 0.000 0.308 154 V C -1.076 175.104 176.094 0.143 0.000 1.062 154 V CA -0.829 61.519 62.300 0.080 0.000 0.901 154 V CB 1.852 33.688 31.823 0.022 0.000 1.003 154 V HN 0.800 nan 8.190 nan 0.000 0.425 155 V N 5.607 125.596 119.914 0.126 0.000 2.531 155 V HA 0.626 4.746 4.120 -0.000 0.000 0.301 155 V C -0.346 175.776 176.094 0.048 0.000 1.034 155 V CA -0.351 62.004 62.300 0.092 0.000 0.865 155 V CB 1.712 33.599 31.823 0.106 0.000 0.995 155 V HN 0.889 nan 8.190 nan 0.000 0.424 156 M N 2.939 122.553 119.600 0.023 0.000 2.518 156 M HA 0.810 5.290 4.480 -0.000 0.000 0.300 156 M C 0.294 176.595 176.300 0.002 0.000 1.175 156 M CA -0.261 55.039 55.300 0.001 0.000 0.890 156 M CB 2.407 34.981 32.600 -0.043 0.000 1.710 156 M HN 0.945 nan 8.290 nan 0.000 0.453 157 G N 0.973 109.782 108.800 0.015 0.000 2.731 157 G HA2 0.295 4.255 3.960 -0.000 0.000 0.686 157 G HA3 0.295 4.255 3.960 -0.000 0.000 0.686 157 G C 0.163 175.079 174.900 0.027 0.000 1.395 157 G CA -0.146 44.967 45.100 0.023 0.000 0.870 157 G HN 1.634 nan 8.290 nan 0.000 0.591 158 G N 0.023 108.841 108.800 0.031 0.000 2.556 158 G HA2 0.164 4.124 3.960 -0.000 0.000 0.283 158 G HA3 0.164 4.124 3.960 -0.000 0.000 0.283 158 G C 0.433 175.348 174.900 0.025 0.000 1.177 158 G CA 0.975 46.091 45.100 0.027 0.000 0.978 158 G HN 2.405 nan 8.290 nan 0.000 0.554 159 T N 0.904 115.471 114.554 0.022 0.000 2.781 159 T HA 0.570 4.920 4.350 -0.000 0.000 0.305 159 T C 1.355 176.069 174.700 0.023 0.000 1.001 159 T CA 0.490 62.603 62.100 0.021 0.000 0.950 159 T CB 1.371 70.249 68.868 0.016 0.000 0.955 159 T HN 0.660 nan 8.240 nan 0.000 0.471 160 T N 2.718 117.290 114.554 0.030 0.000 2.701 160 T HA -0.106 4.244 4.350 -0.000 0.000 0.263 160 T C 1.878 176.599 174.700 0.035 0.000 1.040 160 T CA 1.205 63.327 62.100 0.036 0.000 1.147 160 T CB -0.088 68.806 68.868 0.044 0.000 0.865 160 T HN 0.511 nan 8.240 nan 0.000 0.426 161 E N 1.141 121.360 120.200 0.032 0.000 2.058 161 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 161 E C -0.516 176.096 176.600 0.019 0.000 0.997 161 E CA 1.331 57.750 56.400 0.030 0.000 0.801 161 E CB -1.215 28.501 29.700 0.027 0.000 0.746 161 E HN 0.418 nan 8.360 nan 0.000 0.450 162 P HA -0.101 nan 4.420 nan 0.000 0.218 162 P C 0.924 178.216 177.300 -0.012 0.000 1.149 162 P CA 1.085 64.185 63.100 0.001 0.000 0.817 162 P CB 0.090 31.790 31.700 0.001 0.000 0.785 163 I N -1.185 119.378 120.570 -0.012 0.000 2.406 163 I HA -0.111 4.059 4.170 -0.000 0.000 0.249 163 I C 2.253 178.332 176.117 -0.063 0.000 1.122 163 I CA 0.991 62.270 61.300 -0.034 0.000 1.431 163 I CB -0.685 37.304 38.000 -0.018 0.000 1.087 163 I HN -0.108 nan 8.210 nan 0.000 0.424 164 A N 1.097 123.910 122.820 -0.012 0.000 1.929 164 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 164 A C 2.036 179.614 177.584 -0.009 0.000 1.176 164 A CA 1.512 53.566 52.037 0.028 0.000 0.628 164 A CB -0.467 18.609 19.000 0.126 0.000 0.816 164 A HN 0.368 nan 8.150 nan 0.000 0.444 165 N N 0.399 119.095 118.700 -0.005 0.000 2.250 165 N HA -0.008 4.732 4.740 -0.000 0.000 0.181 165 N C 1.761 177.245 175.510 -0.043 0.000 1.017 165 N CA 1.342 54.390 53.050 -0.004 0.000 0.866 165 N CB -0.471 38.020 38.487 0.006 0.000 0.985 165 N HN 0.432 nan 8.380 nan 0.000 0.429 166 A N 0.183 122.963 122.820 -0.065 0.000 2.119 166 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 166 A C 2.035 179.542 177.584 -0.128 0.000 1.153 166 A CA 0.721 52.712 52.037 -0.076 0.000 0.692 166 A CB -0.183 18.779 19.000 -0.064 0.000 0.799 166 A HN 0.148 nan 8.150 nan 0.000 0.458 167 L N -1.176 119.908 121.223 -0.231 0.000 2.357 167 L HA 0.231 4.571 4.340 -0.000 0.000 0.211 167 L C 2.015 178.647 176.870 -0.397 0.000 1.075 167 L CA 1.508 56.100 54.840 -0.414 0.000 0.830 167 L CB -0.385 41.207 42.059 -0.778 0.000 0.996 167 L HN 0.273 nan 8.230 nan 0.000 0.467 168 K N -0.663 119.587 120.400 -0.251 0.000 2.147 168 K HA -0.213 4.107 4.320 -0.000 0.000 0.205 168 K C 1.889 178.512 176.600 0.038 0.000 1.049 168 K CA 1.420 57.720 56.287 0.022 0.000 0.936 168 K CB 0.220 32.792 32.500 0.120 0.000 0.722 168 K HN 0.213 nan 8.250 nan 0.000 0.446 169 E N -0.283 119.912 120.200 -0.010 0.000 2.122 169 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 169 E C 0.886 177.485 176.600 -0.003 0.000 0.977 169 E CA 1.065 57.465 56.400 0.000 0.000 0.820 169 E CB 0.363 30.055 29.700 -0.013 0.000 0.770 169 E HN 0.208 nan 8.360 nan 0.000 0.462 170 S N -0.695 114.994 115.700 -0.020 0.000 2.601 170 S HA 0.139 4.609 4.470 -0.000 0.000 0.244 170 S C -0.302 174.298 174.600 -0.001 0.000 1.001 170 S CA -0.739 57.448 58.200 -0.021 0.000 0.984 170 S CB -0.301 62.875 63.200 -0.041 0.000 0.842 170 S HN 0.230 nan 8.310 nan 0.000 0.474 171 Y N 2.775 123.015 120.300 -0.100 0.000 2.336 171 Y HA 0.583 5.133 4.550 -0.000 0.000 0.335 171 Y C -0.017 175.846 175.900 -0.062 0.000 1.046 171 Y CA -1.035 57.014 58.100 -0.084 0.000 1.198 171 Y CB 0.566 38.992 38.460 -0.058 0.000 1.182 171 Y HN 0.359 nan 8.280 nan 0.000 0.502 172 A N 6.418 128.828 122.820 -0.684 0.000 2.287 172 A HA 0.352 4.672 4.320 -0.000 0.000 0.317 172 A C 0.881 177.972 177.584 -0.822 0.000 1.220 172 A CA -0.640 51.071 52.037 -0.544 0.000 0.835 172 A CB 0.555 19.380 19.000 -0.293 0.000 1.180 172 A HN 0.916 nan 8.150 nan 0.000 0.500 173 E N 1.726 121.616 120.200 -0.517 0.000 2.033 173 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 173 E C 0.212 176.726 176.600 -0.143 0.000 1.011 173 E CA 1.476 57.706 56.400 -0.284 0.000 0.815 173 E CB 0.106 29.759 29.700 -0.079 0.000 0.755 173 E HN 0.703 nan 8.360 nan 0.000 0.451 174 N N 0.025 118.663 118.700 -0.104 0.000 2.380 174 N HA 0.188 4.928 4.740 -0.000 0.000 0.255 174 N C -0.768 174.726 175.510 -0.027 0.000 1.158 174 N CA 0.030 53.053 53.050 -0.044 0.000 0.878 174 N CB 0.446 38.915 38.487 -0.030 0.000 1.138 174 N HN 0.084 nan 8.380 nan 0.000 0.509 175 A N 0.218 123.006 122.820 -0.053 0.000 2.536 175 A HA 0.277 4.597 4.320 -0.000 0.000 0.234 175 A C 1.073 178.707 177.584 0.085 0.000 1.076 175 A CA -0.017 52.004 52.037 -0.026 0.000 0.769 175 A CB 0.062 19.008 19.000 -0.091 0.000 1.020 175 A HN 0.399 nan 8.150 nan 0.000 0.508 176 S N 0.501 116.232 115.700 0.051 0.000 2.671 176 S HA 0.377 4.847 4.470 -0.000 0.000 0.272 176 S C 1.053 175.669 174.600 0.025 0.000 1.174 176 S CA 0.050 58.306 58.200 0.093 0.000 1.004 176 S CB 0.382 63.603 63.200 0.035 0.000 1.077 176 S HN 1.093 nan 8.310 nan 0.000 0.553 177 L N 1.271 122.487 121.223 -0.013 0.000 2.005 177 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 177 L C 2.813 179.575 176.870 -0.181 0.000 1.072 177 L CA 2.842 57.547 54.840 -0.225 0.000 0.744 177 L CB -1.770 40.224 42.059 -0.110 0.000 0.895 177 L HN 1.067 nan 8.230 nan 0.000 0.433 178 T N -3.831 110.668 114.554 -0.092 0.000 2.803 178 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 178 T C 1.697 176.351 174.700 -0.076 0.000 1.052 178 T CA 1.560 63.616 62.100 -0.073 0.000 1.136 178 T CB -0.660 68.182 68.868 -0.043 0.000 0.864 178 T HN 0.417 nan 8.240 nan 0.000 0.467 179 D N 1.669 122.024 120.400 -0.075 0.000 2.103 179 D HA 0.084 4.724 4.640 -0.000 0.000 0.199 179 D C 2.557 178.804 176.300 -0.090 0.000 0.978 179 D CA 1.323 55.280 54.000 -0.072 0.000 0.829 179 D CB -0.280 40.483 40.800 -0.061 0.000 0.981 179 D HN 0.547 nan 8.370 nan 0.000 0.464 180 A N 1.585 124.333 122.820 -0.120 0.000 1.969 180 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 180 A C 2.166 179.673 177.584 -0.128 0.000 1.169 180 A CA 0.613 52.573 52.037 -0.128 0.000 0.635 180 A CB -0.536 18.354 19.000 -0.183 0.000 0.810 180 A HN 0.207 nan 8.150 nan 0.000 0.445 181 L N -0.410 120.723 121.223 -0.150 0.000 2.027 181 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 181 L C 2.530 179.355 176.870 -0.074 0.000 1.074 181 L CA 2.233 57.003 54.840 -0.116 0.000 0.745 181 L CB -0.737 41.251 42.059 -0.117 0.000 0.898 181 L HN 0.532 nan 8.230 nan 0.000 0.433 182 R N -0.047 120.411 120.500 -0.069 0.000 2.096 182 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 182 R C 2.299 178.569 176.300 -0.050 0.000 1.127 182 R CA 1.498 57.566 56.100 -0.052 0.000 0.968 182 R CB -0.209 30.061 30.300 -0.049 0.000 0.861 182 R HN 0.413 nan 8.270 nan 0.000 0.440 183 I N 0.443 120.980 120.570 -0.056 0.000 2.394 183 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 183 I C 2.442 178.527 176.117 -0.053 0.000 1.136 183 I CA 1.116 62.384 61.300 -0.052 0.000 1.425 183 I CB -0.232 37.737 38.000 -0.051 0.000 1.079 183 I HN 0.274 nan 8.210 nan 0.000 0.425 184 A N 0.282 123.072 122.820 -0.049 0.000 1.898 184 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 184 A C 2.346 179.908 177.584 -0.037 0.000 1.183 184 A CA 1.120 53.131 52.037 -0.044 0.000 0.622 184 A CB -0.754 18.225 19.000 -0.035 0.000 0.824 184 A HN 0.207 nan 8.150 nan 0.000 0.444 185 V N 0.004 119.898 119.914 -0.034 0.000 2.626 185 V HA -0.195 3.925 4.120 -0.000 0.000 0.252 185 V C 2.923 179.001 176.094 -0.027 0.000 1.067 185 V CA 1.672 63.957 62.300 -0.025 0.000 1.081 185 V CB -1.102 30.707 31.823 -0.024 0.000 0.686 185 V HN 0.596 nan 8.190 nan 0.000 0.468 186 A N 0.243 123.043 122.820 -0.034 0.000 1.872 186 A HA -0.004 4.315 4.320 -0.000 0.000 0.214 186 A C 2.410 179.970 177.584 -0.040 0.000 1.187 186 A CA 1.740 53.755 52.037 -0.035 0.000 0.614 186 A CB -0.734 18.242 19.000 -0.040 0.000 0.826 186 A HN 0.535 nan 8.150 nan 0.000 0.442 187 A N -1.039 121.749 122.820 -0.053 0.000 2.015 187 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 187 A C 2.011 179.569 177.584 -0.045 0.000 1.163 187 A CA 1.512 53.510 52.037 -0.065 0.000 0.646 187 A CB -0.437 18.499 19.000 -0.106 0.000 0.806 187 A HN 0.461 nan 8.150 nan 0.000 0.448 188 L N -0.520 120.684 121.223 -0.032 0.000 2.291 188 L HA -0.002 4.338 4.340 -0.000 0.000 0.214 188 L C 2.270 179.134 176.870 -0.011 0.000 1.120 188 L CA 1.043 55.873 54.840 -0.017 0.000 0.799 188 L CB -0.356 41.698 42.059 -0.008 0.000 0.925 188 L HN 0.209 nan 8.230 nan 0.000 0.446 189 R N 0.255 120.746 120.500 -0.015 0.000 2.152 189 R HA 0.034 4.374 4.340 -0.000 0.000 0.232 189 R C 1.153 177.448 176.300 -0.009 0.000 1.117 189 R CA 0.761 56.854 56.100 -0.011 0.000 0.981 189 R CB -1.276 29.016 30.300 -0.013 0.000 0.870 189 R HN 0.407 nan 8.270 nan 0.000 0.451 205 V N 0.865 120.780 119.914 0.001 0.000 2.490 205 V HA -0.095 4.025 4.120 -0.000 0.000 0.250 205 V C 3.021 179.119 176.094 0.007 0.000 1.061 205 V CA 2.938 65.240 62.300 0.004 0.000 1.064 205 V CB -0.624 31.200 31.823 0.002 0.000 0.670 205 V HN 1.071 nan 8.190 nan 0.000 0.461 206 A N 0.162 122.985 122.820 0.005 0.000 2.206 206 A HA -0.017 4.302 4.320 -0.000 0.000 0.211 206 A C 2.209 179.798 177.584 0.008 0.000 1.158 206 A CA 1.335 53.376 52.037 0.006 0.000 0.761 206 A CB -0.265 18.737 19.000 0.003 0.000 0.801 206 A HN 0.672 nan 8.150 nan 0.000 0.473 207 S N -1.682 114.023 115.700 0.009 0.000 2.603 207 S HA 0.500 4.969 4.470 -0.000 0.000 0.232 207 S C 0.154 174.765 174.600 0.018 0.000 1.016 207 S CA -0.426 57.781 58.200 0.012 0.000 0.976 207 S CB -0.190 63.015 63.200 0.009 0.000 0.921 207 S HN 0.250 nan 8.310 nan 0.000 0.516 208 L N 1.356 122.590 121.223 0.019 0.000 2.333 208 L HA 0.636 4.976 4.340 -0.000 0.000 0.269 208 L C -0.372 176.519 176.870 0.035 0.000 1.010 208 L CA -0.504 54.352 54.840 0.026 0.000 0.818 208 L CB 2.072 44.142 42.059 0.018 0.000 1.306 208 L HN 0.202 nan 8.230 nan 0.000 0.430 209 E N 1.741 121.969 120.200 0.048 0.000 2.279 209 E HA 0.473 4.823 4.350 -0.000 0.000 0.252 209 E C -1.854 174.788 176.600 0.071 0.000 0.894 209 E CA -0.393 56.045 56.400 0.064 0.000 0.785 209 E CB 2.044 31.793 29.700 0.082 0.000 1.237 209 E HN 0.283 nan 8.360 nan 0.000 0.418 210 V N 2.332 122.279 119.914 0.056 0.000 2.628 210 V HA 0.906 5.026 4.120 -0.000 0.000 0.306 210 V C -0.357 175.754 176.094 0.028 0.000 1.045 210 V CA -0.477 61.854 62.300 0.051 0.000 0.905 210 V CB 1.573 33.405 31.823 0.015 0.000 0.997 210 V HN 0.772 nan 8.190 nan 0.000 0.436 211 A N 3.438 126.287 122.820 0.049 0.000 2.604 211 A HA 0.921 5.241 4.320 -0.000 0.000 0.295 211 A C -1.097 176.499 177.584 0.019 0.000 1.067 211 A CA -0.440 51.546 52.037 -0.085 0.000 0.683 211 A CB 2.066 20.911 19.000 -0.259 0.000 1.281 211 A HN 1.530 nan 8.150 nan 0.000 0.407 212 V N -1.119 118.726 119.914 -0.115 0.000 3.001 212 V HA 0.786 4.906 4.120 -0.000 0.000 0.314 212 V C -0.606 175.516 176.094 0.046 0.000 1.099 212 V CA -0.855 61.464 62.300 0.030 0.000 0.989 212 V CB 1.815 33.685 31.823 0.078 0.000 1.040 212 V HN 0.786 nan 8.190 nan 0.000 0.434 213 L N 2.388 123.709 121.223 0.164 0.000 2.360 213 L HA 0.434 4.774 4.340 -0.000 0.000 0.265 213 L C -0.438 176.504 176.870 0.119 0.000 1.066 213 L CA -0.199 54.764 54.840 0.205 0.000 0.929 213 L CB 0.747 42.960 42.059 0.256 0.000 1.306 213 L HN 0.812 nan 8.230 nan 0.000 0.434 214 D N 2.361 122.823 120.400 0.103 0.000 2.344 214 D HA 0.158 4.797 4.640 -0.000 0.000 0.253 214 D C 1.021 177.362 176.300 0.068 0.000 1.255 214 D CA -0.015 54.032 54.000 0.078 0.000 0.894 214 D CB 1.753 42.601 40.800 0.081 0.000 1.067 214 D HN 0.513 nan 8.370 nan 0.000 0.492 215 A N 4.386 127.224 122.820 0.030 0.000 2.248 215 A HA -0.127 4.193 4.320 -0.000 0.000 0.210 215 A C 1.768 179.427 177.584 0.124 0.000 1.174 215 A CA 0.474 52.542 52.037 0.051 0.000 0.750 215 A CB -0.360 18.636 19.000 -0.007 0.000 0.780 215 A HN 0.683 nan 8.150 nan 0.000 0.478 216 N N -0.218 118.560 118.700 0.130 0.000 2.280 216 N HA 0.021 4.761 4.740 -0.000 0.000 0.192 216 N C -0.026 175.615 175.510 0.218 0.000 1.109 216 N CA -0.083 53.098 53.050 0.218 0.000 0.855 216 N CB 0.166 38.737 38.487 0.140 0.000 0.974 216 N HN 0.444 nan 8.380 nan 0.000 0.482 217 R N 0.879 121.449 120.500 0.117 0.000 2.490 217 R HA 0.181 4.521 4.340 -0.000 0.000 0.278 217 R C -1.610 174.626 176.300 -0.106 0.000 1.069 217 R CA -1.431 54.667 56.100 -0.003 0.000 1.080 217 R CB 0.676 30.989 30.300 0.022 0.000 1.030 217 R HN 0.024 nan 8.270 nan 0.000 0.491 218 P HA -0.108 nan 4.420 nan 0.000 0.215 218 P C 0.881 178.118 177.300 -0.106 0.000 1.157 218 P CA 1.375 64.212 63.100 -0.437 0.000 0.863 218 P CB 0.285 31.750 31.700 -0.392 0.000 0.787 219 R N -1.957 118.513 120.500 -0.050 0.000 2.342 219 R HA 0.218 4.558 4.340 -0.000 0.000 0.179 219 R C 0.322 176.632 176.300 0.018 0.000 0.989 219 R CA 0.003 56.109 56.100 0.010 0.000 1.125 219 R CB 0.648 30.944 30.300 -0.006 0.000 1.211 219 R HN -0.061 nan 8.270 nan 0.000 0.568 220 R N 0.535 121.042 120.500 0.011 0.000 2.207 220 R HA 0.342 4.682 4.340 -0.000 0.000 0.334 220 R C 0.159 176.510 176.300 0.085 0.000 1.013 220 R CA 0.127 56.253 56.100 0.042 0.000 0.858 220 R CB 1.760 32.083 30.300 0.038 0.000 1.094 220 R HN 0.279 nan 8.270 nan 0.000 0.457 221 A N 4.345 127.240 122.820 0.124 0.000 2.021 221 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 221 A C 0.506 178.212 177.584 0.203 0.000 1.163 221 A CA 0.251 52.376 52.037 0.146 0.000 0.676 221 A CB 0.033 19.118 19.000 0.140 0.000 0.818 221 A HN 0.639 nan 8.150 nan 0.000 0.453 222 F N 1.193 121.204 119.950 0.102 0.000 2.543 222 F HA 0.427 4.954 4.527 -0.000 0.000 0.375 222 F C 0.657 176.518 175.800 0.101 0.000 1.075 222 F CA 0.231 58.308 58.000 0.128 0.000 1.225 222 F CB 0.294 39.368 39.000 0.123 0.000 1.099 222 F HN 0.134 nan 8.300 nan 0.000 0.561 223 R N 6.020 126.294 120.500 -0.377 0.000 2.548 223 R HA 0.381 4.721 4.340 -0.000 0.000 0.280 223 R C -1.137 174.928 176.300 -0.392 0.000 1.061 223 R CA -0.870 55.094 56.100 -0.226 0.000 0.915 223 R CB 1.344 31.598 30.300 -0.077 0.000 1.210 223 R HN 0.729 nan 8.270 nan 0.000 0.442 224 R N 3.964 124.337 120.500 -0.211 0.000 2.349 224 R HA 0.402 4.742 4.340 -0.000 0.000 0.299 224 R C -0.262 176.001 176.300 -0.062 0.000 1.027 224 R CA -0.354 55.665 56.100 -0.135 0.000 0.958 224 R CB 1.086 31.390 30.300 0.006 0.000 1.047 224 R HN 0.456 nan 8.270 nan 0.000 0.468 225 I N 3.205 123.745 120.570 -0.050 0.000 2.388 225 I HA 0.175 4.345 4.170 -0.000 0.000 0.281 225 I C 0.160 176.273 176.117 -0.007 0.000 1.046 225 I CA -0.339 60.945 61.300 -0.027 0.000 1.187 225 I CB 1.209 39.188 38.000 -0.034 0.000 1.351 225 I HN 0.647 nan 8.210 nan 0.000 0.472 226 T N 1.174 115.729 114.554 0.002 0.000 2.930 226 T HA 0.782 5.132 4.350 -0.000 0.000 0.290 226 T C 0.824 175.529 174.700 0.008 0.000 1.052 226 T CA -0.059 62.047 62.100 0.011 0.000 1.017 226 T CB 1.948 70.829 68.868 0.022 0.000 1.137 226 T HN 0.778 nan 8.240 nan 0.000 0.511 227 G N 1.523 110.329 108.800 0.009 0.000 2.690 227 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.334 227 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.334 227 G C 1.352 176.254 174.900 0.003 0.000 1.250 227 G CA 1.537 46.641 45.100 0.007 0.000 0.994 227 G HN 1.449 nan 8.290 nan 0.000 0.549 228 S N 0.524 116.225 115.700 0.003 0.000 2.370 228 S HA 0.021 4.491 4.470 -0.000 0.000 0.226 228 S C 2.774 177.374 174.600 -0.001 0.000 1.033 228 S CA 2.342 60.543 58.200 0.001 0.000 1.011 228 S CB -0.674 62.528 63.200 0.002 0.000 0.852 228 S HN 1.757 nan 8.310 nan 0.000 0.457 229 A N 0.636 123.455 122.820 -0.001 0.000 1.968 229 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 229 A C 2.048 179.627 177.584 -0.008 0.000 1.169 229 A CA 1.294 53.328 52.037 -0.004 0.000 0.638 229 A CB -0.569 18.430 19.000 -0.002 0.000 0.812 229 A HN 0.555 nan 8.150 nan 0.000 0.446 230 L N -0.832 120.387 121.223 -0.008 0.000 2.179 230 L HA -0.008 4.331 4.340 -0.000 0.000 0.208 230 L C 2.284 179.147 176.870 -0.012 0.000 1.096 230 L CA 2.212 57.045 54.840 -0.012 0.000 0.779 230 L CB -0.539 41.516 42.059 -0.007 0.000 0.922 230 L HN 0.448 nan 8.230 nan 0.000 0.443 231 Q N -0.083 119.713 119.800 -0.008 0.000 2.049 231 Q HA -0.014 4.326 4.340 -0.000 0.000 0.198 231 Q C 2.061 178.055 176.000 -0.010 0.000 0.971 231 Q CA 1.750 57.548 55.803 -0.008 0.000 0.833 231 Q CB -0.333 28.402 28.738 -0.005 0.000 0.896 231 Q HN 0.546 nan 8.270 nan 0.000 0.434 232 A N -0.601 122.214 122.820 -0.009 0.000 2.248 232 A HA -0.021 4.298 4.320 -0.000 0.000 0.210 232 A C 1.270 178.847 177.584 -0.012 0.000 1.174 232 A CA 0.626 52.658 52.037 -0.009 0.000 0.750 232 A CB -0.179 18.818 19.000 -0.006 0.000 0.780 232 A HN 0.386 nan 8.150 nan 0.000 0.478 233 L N -1.388 119.825 121.223 -0.017 0.000 2.667 233 L HA 0.452 4.792 4.340 -0.000 0.000 0.232 233 L C -0.101 176.753 176.870 -0.027 0.000 1.138 233 L CA 0.581 55.406 54.840 -0.024 0.000 0.921 233 L CB 0.280 42.320 42.059 -0.031 0.000 1.180 233 L HN 0.372 nan 8.230 nan 0.000 0.487 234 L N 0.000 121.210 121.223 -0.022 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 234 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502