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 3i7s_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGTTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYYNRP SQEGLYQHFK AIAEHTDLPQ ILYNVPSRTG CDLLPETVGR DATA SEQUENCE LAKVKNIIGI REATGNLTRV NQIKELVSDD FVLLSGDDAS ALDFMQLGGH DATA SEQUENCE GVISVTANVA ARDMAQMCKL AAEGHFAEAR VINQRLMPLH NKLFVEPNPI DATA SEQUENCE PVKWACKELG LVATDTLRLP MTPITDSGRE TVRAALKHAG LL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.887 176.300 -0.688 0.000 1.140 1 M CA 0.000 55.002 55.300 -0.497 0.000 0.988 1 M CB 0.000 32.215 32.600 -0.642 0.000 1.302 2 F N 1.175 121.088 119.950 -0.063 0.000 2.775 2 F HA 0.354 4.881 4.527 0.000 0.000 0.313 2 F C 0.596 176.362 175.800 -0.057 0.000 1.121 2 F CA -0.079 57.876 58.000 -0.075 0.000 1.206 2 F CB 1.027 39.966 39.000 -0.101 0.000 1.052 2 F HN 0.078 nan 8.300 nan 0.000 0.524 3 T N -2.466 112.129 114.554 0.068 0.000 2.926 3 T HA 0.844 5.194 4.350 0.000 0.000 0.289 3 T C 0.411 175.139 174.700 0.047 0.000 1.054 3 T CA -0.223 61.925 62.100 0.081 0.000 1.015 3 T CB 1.802 70.716 68.868 0.077 0.000 1.167 3 T HN 0.522 nan 8.240 nan 0.000 0.526 4 G N 0.804 109.645 108.800 0.068 0.000 2.542 4 G HA2 -0.077 3.883 3.960 0.000 0.000 0.235 4 G HA3 -0.077 3.883 3.960 0.000 0.000 0.235 4 G C -0.001 174.916 174.900 0.028 0.000 1.286 4 G CA -0.134 44.992 45.100 0.043 0.000 0.904 4 G HN 1.621 nan 8.290 nan 0.000 0.577 5 S N 0.166 115.874 115.700 0.014 0.000 2.416 5 S HA 0.609 5.079 4.470 0.000 0.000 0.287 5 S C 0.328 174.916 174.600 -0.021 0.000 1.139 5 S CA -0.527 57.677 58.200 0.007 0.000 1.058 5 S CB -0.535 62.677 63.200 0.020 0.000 0.967 5 S HN 0.623 nan 8.310 nan 0.000 0.495 6 I N 5.104 125.654 120.570 -0.034 0.000 2.378 6 I HA 0.370 4.541 4.170 0.000 0.000 0.291 6 I C -0.017 176.048 176.117 -0.086 0.000 0.992 6 I CA -0.916 60.343 61.300 -0.068 0.000 1.154 6 I CB 1.845 39.808 38.000 -0.060 0.000 1.315 6 I HN 0.298 nan 8.210 nan 0.000 0.448 7 V N 6.524 126.350 119.914 -0.147 0.000 2.498 7 V HA 0.526 4.646 4.120 0.000 0.000 0.279 7 V C 0.554 176.559 176.094 -0.150 0.000 1.048 7 V CA -0.319 61.883 62.300 -0.163 0.000 0.967 7 V CB 1.478 33.086 31.823 -0.359 0.000 0.988 7 V HN 0.843 nan 8.190 nan 0.000 0.473 8 A N 8.013 130.777 122.820 -0.092 0.000 2.807 8 A HA 0.435 4.755 4.320 0.000 0.000 0.307 8 A C 0.004 177.550 177.584 -0.064 0.000 1.532 8 A CA -0.219 51.767 52.037 -0.084 0.000 1.215 8 A CB -0.427 18.539 19.000 -0.057 0.000 1.127 8 A HN 0.900 nan 8.150 nan 0.000 0.543 9 I N 3.532 124.048 120.570 -0.091 0.000 2.575 9 I HA 0.240 4.410 4.170 0.000 0.000 0.285 9 I C 0.640 176.740 176.117 -0.028 0.000 1.085 9 I CA -0.445 60.820 61.300 -0.059 0.000 1.403 9 I CB 1.345 39.290 38.000 -0.092 0.000 1.409 9 I HN 0.543 nan 8.210 nan 0.000 0.557 10 V N 3.589 123.505 119.914 0.003 0.000 3.096 10 V HA 0.194 4.314 4.120 0.000 0.000 0.306 10 V C 0.249 176.337 176.094 -0.009 0.000 1.088 10 V CA -0.295 62.003 62.300 -0.003 0.000 1.129 10 V CB 0.741 32.567 31.823 0.006 0.000 1.014 10 V HN 0.768 nan 8.190 nan 0.000 0.486 11 T N 5.394 119.939 114.554 -0.016 0.000 2.910 11 T HA 0.402 4.752 4.350 0.000 0.000 0.323 11 T C -2.506 172.190 174.700 -0.005 0.000 1.091 11 T CA -0.759 61.332 62.100 -0.015 0.000 0.960 11 T CB 0.605 69.458 68.868 -0.025 0.000 1.024 11 T HN 0.771 nan 8.240 nan 0.000 0.509 12 P HA 0.270 nan 4.420 nan 0.000 0.268 12 P C -0.558 176.741 177.300 -0.001 0.000 1.204 12 P CA -0.123 62.975 63.100 -0.004 0.000 0.768 12 P CB 0.501 32.198 31.700 -0.006 0.000 0.842 13 M N 1.733 121.333 119.600 -0.001 0.000 2.602 13 M HA 0.312 4.793 4.480 0.000 0.000 0.312 13 M C 0.318 176.619 176.300 0.002 0.000 1.181 13 M CA -0.866 54.436 55.300 0.003 0.000 0.910 13 M CB 1.727 34.331 32.600 0.007 0.000 1.723 13 M HN 0.302 nan 8.290 nan 0.000 0.459 14 D N 0.167 120.569 120.400 0.004 0.000 2.414 14 D HA 0.068 4.708 4.640 0.000 0.000 0.259 14 D C 0.309 176.613 176.300 0.006 0.000 1.269 14 D CA -0.210 53.792 54.000 0.003 0.000 1.028 14 D CB 0.432 41.234 40.800 0.003 0.000 1.093 14 D HN 0.647 nan 8.370 nan 0.000 0.545 15 E N -1.394 118.810 120.200 0.006 0.000 2.338 15 E HA -0.110 4.240 4.350 0.000 0.000 0.197 15 E C 1.190 177.796 176.600 0.010 0.000 1.007 15 E CA 0.741 57.147 56.400 0.009 0.000 0.849 15 E CB 0.008 29.713 29.700 0.009 0.000 0.774 15 E HN 0.265 nan 8.360 nan 0.000 0.506 16 K N -0.931 119.474 120.400 0.009 0.000 2.444 16 K HA 0.089 4.409 4.320 0.000 0.000 0.193 16 K C 0.867 177.473 176.600 0.011 0.000 1.024 16 K CA 0.562 56.855 56.287 0.010 0.000 1.077 16 K CB 0.759 33.265 32.500 0.009 0.000 0.833 16 K HN 0.192 nan 8.250 nan 0.000 0.517 17 G N 0.757 109.564 108.800 0.011 0.000 2.143 17 G HA2 -0.304 3.657 3.960 0.000 0.000 0.249 17 G HA3 -0.304 3.657 3.960 0.000 0.000 0.249 17 G C -0.490 174.419 174.900 0.014 0.000 0.981 17 G CA 0.057 45.164 45.100 0.012 0.000 0.665 17 G HN 0.418 nan 8.290 nan 0.000 0.528 18 N N -0.738 117.970 118.700 0.013 0.000 2.509 18 N HA 0.488 5.228 4.740 0.000 0.000 0.287 18 N C 0.335 175.852 175.510 0.013 0.000 1.121 18 N CA -0.283 52.776 53.050 0.015 0.000 0.977 18 N CB 2.417 40.913 38.487 0.015 0.000 1.167 18 N HN 0.237 nan 8.380 nan 0.000 0.476 19 V N 1.882 121.806 119.914 0.016 0.000 2.644 19 V HA -0.098 4.022 4.120 0.000 0.000 0.305 19 V C -0.143 175.957 176.094 0.011 0.000 1.053 19 V CA -0.014 62.294 62.300 0.013 0.000 1.186 19 V CB -0.026 31.808 31.823 0.018 0.000 0.895 19 V HN 0.837 nan 8.190 nan 0.000 0.490 20 C N 8.073 127.377 119.300 0.006 0.000 2.203 20 C HA 0.414 4.874 4.460 0.000 0.000 0.325 20 C C 1.684 176.676 174.990 0.005 0.000 1.156 20 C CA -0.482 58.538 59.018 0.003 0.000 1.597 20 C CB -0.555 27.183 27.740 -0.002 0.000 2.148 20 C HN 1.131 nan 8.230 nan 0.000 0.472 21 R N 3.784 124.288 120.500 0.007 0.000 2.105 21 R HA -0.123 4.217 4.340 0.000 0.000 0.239 21 R C 2.029 178.333 176.300 0.006 0.000 1.135 21 R CA 2.062 58.168 56.100 0.009 0.000 0.967 21 R CB -0.089 30.218 30.300 0.011 0.000 0.861 21 R HN 0.853 nan 8.270 nan 0.000 0.442 22 A N -0.220 122.601 122.820 0.002 0.000 1.930 22 A HA -0.085 4.235 4.320 0.000 0.000 0.217 22 A C 2.162 179.743 177.584 -0.005 0.000 1.175 22 A CA 1.702 53.738 52.037 -0.002 0.000 0.627 22 A CB -0.343 18.653 19.000 -0.007 0.000 0.815 22 A HN 0.396 nan 8.150 nan 0.000 0.443 23 S N -0.623 115.072 115.700 -0.008 0.000 2.387 23 S HA -0.074 4.396 4.470 0.000 0.000 0.226 23 S C 1.803 176.403 174.600 0.001 0.000 1.026 23 S CA 1.180 59.371 58.200 -0.014 0.000 0.972 23 S CB -0.303 62.885 63.200 -0.020 0.000 0.814 23 S HN 0.451 nan 8.310 nan 0.000 0.477 24 L N 2.311 123.540 121.223 0.010 0.000 2.093 24 L HA 0.034 4.374 4.340 0.000 0.000 0.208 24 L C 2.158 179.049 176.870 0.035 0.000 1.085 24 L CA 1.773 56.627 54.840 0.023 0.000 0.755 24 L CB -0.557 41.512 42.059 0.018 0.000 0.904 24 L HN 0.086 nan 8.230 nan 0.000 0.435 25 K N -0.255 120.159 120.400 0.023 0.000 2.057 25 K HA -0.241 4.079 4.320 0.000 0.000 0.206 25 K C 2.248 178.867 176.600 0.033 0.000 1.050 25 K CA 1.440 57.742 56.287 0.026 0.000 0.935 25 K CB -0.022 32.487 32.500 0.015 0.000 0.715 25 K HN 0.137 nan 8.250 nan 0.000 0.439 26 K N 1.332 121.743 120.400 0.019 0.000 2.032 26 K HA -0.086 4.234 4.320 0.000 0.000 0.209 26 K C 2.152 178.781 176.600 0.049 0.000 1.048 26 K CA 1.314 57.609 56.287 0.012 0.000 0.927 26 K CB -0.406 32.078 32.500 -0.026 0.000 0.712 26 K HN 0.172 nan 8.250 nan 0.000 0.441 27 L N -0.053 121.212 121.223 0.068 0.000 2.083 27 L HA -0.153 4.187 4.340 0.000 0.000 0.209 27 L C 2.353 179.383 176.870 0.267 0.000 1.083 27 L CA 1.230 56.169 54.840 0.165 0.000 0.752 27 L CB -0.365 41.799 42.059 0.174 0.000 0.899 27 L HN 0.184 nan 8.230 nan 0.000 0.433 28 I N -0.462 120.214 120.570 0.176 0.000 2.286 28 I HA -0.249 3.922 4.170 0.000 0.000 0.245 28 I C 2.098 178.283 176.117 0.114 0.000 1.104 28 I CA 1.009 62.402 61.300 0.156 0.000 1.397 28 I CB -0.336 37.712 38.000 0.080 0.000 1.072 28 I HN 0.218 nan 8.210 nan 0.000 0.417 29 D N 0.216 120.666 120.400 0.083 0.000 2.149 29 D HA -0.250 4.390 4.640 0.000 0.000 0.198 29 D C 1.900 178.238 176.300 0.062 0.000 0.990 29 D CA 1.381 55.415 54.000 0.057 0.000 0.839 29 D CB -0.366 40.460 40.800 0.044 0.000 0.948 29 D HN 0.354 nan 8.370 nan 0.000 0.460 30 Y N 1.514 121.766 120.300 -0.079 0.000 2.145 30 Y HA -0.245 4.306 4.550 0.000 0.000 0.286 30 Y C 2.347 178.116 175.900 -0.218 0.000 1.145 30 Y CA 1.753 59.749 58.100 -0.173 0.000 1.148 30 Y CB -0.447 37.860 38.460 -0.256 0.000 0.981 30 Y HN 0.147 nan 8.280 nan 0.000 0.507 31 H N -1.253 117.717 119.070 -0.167 0.000 2.389 31 H HA -0.088 4.468 4.556 0.000 0.000 0.299 31 H C 2.519 177.744 175.328 -0.172 0.000 1.081 31 H CA 1.664 57.561 56.048 -0.251 0.000 1.345 31 H CB -0.513 29.172 29.762 -0.127 0.000 1.393 31 H HN 0.327 nan 8.280 nan 0.000 0.520 32 V N 1.297 121.212 119.914 0.003 0.000 2.295 32 V HA -0.243 3.877 4.120 0.000 0.000 0.246 32 V C 2.814 178.877 176.094 -0.053 0.000 1.049 32 V CA 1.699 63.987 62.300 -0.020 0.000 1.024 32 V CB -0.961 30.860 31.823 -0.005 0.000 0.648 32 V HN 0.453 nan 8.190 nan 0.000 0.447 33 A N -0.794 121.985 122.820 -0.069 0.000 2.014 33 A HA -0.124 4.196 4.320 0.000 0.000 0.218 33 A C 2.313 179.830 177.584 -0.112 0.000 1.163 33 A CA 1.828 53.824 52.037 -0.069 0.000 0.652 33 A CB -0.389 18.588 19.000 -0.038 0.000 0.808 33 A HN 0.505 nan 8.150 nan 0.000 0.449 34 S N -1.589 113.985 115.700 -0.210 0.000 2.593 34 S HA 0.352 4.822 4.470 0.000 0.000 0.217 34 S C 1.361 175.878 174.600 -0.140 0.000 0.966 34 S CA 0.712 58.769 58.200 -0.238 0.000 0.914 34 S CB 0.111 63.003 63.200 -0.514 0.000 0.776 34 S HN 1.562 nan 8.310 nan 0.000 0.523 35 G N 1.968 110.709 108.800 -0.098 0.000 2.136 35 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 35 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 35 G C 0.125 174.998 174.900 -0.045 0.000 0.989 35 G CA 0.205 45.270 45.100 -0.060 0.000 0.682 35 G HN 0.450 nan 8.290 nan 0.000 0.522 36 T N 1.165 115.696 114.554 -0.039 0.000 2.908 36 T HA 0.336 4.686 4.350 0.000 0.000 0.301 36 T C 1.716 176.390 174.700 -0.044 0.000 1.019 36 T CA 0.696 62.786 62.100 -0.017 0.000 1.152 36 T CB 1.277 70.172 68.868 0.044 0.000 0.966 36 T HN 0.266 nan 8.240 nan 0.000 0.540 37 S N 1.755 117.424 115.700 -0.052 0.000 2.387 37 S HA 0.291 4.761 4.470 0.000 0.000 0.226 37 S C 0.934 175.472 174.600 -0.104 0.000 1.026 37 S CA 0.613 58.770 58.200 -0.073 0.000 0.972 37 S CB 0.037 63.200 63.200 -0.063 0.000 0.814 37 S HN 0.972 nan 8.310 nan 0.000 0.477 38 A N -0.089 122.666 122.820 -0.109 0.000 2.586 38 A HA 0.715 5.035 4.320 0.000 0.000 0.290 38 A C -1.783 175.713 177.584 -0.146 0.000 1.086 38 A CA -0.754 51.206 52.037 -0.129 0.000 0.665 38 A CB 0.671 19.582 19.000 -0.147 0.000 1.279 38 A HN 0.175 nan 8.150 nan 0.000 0.423 39 I N 0.972 121.454 120.570 -0.145 0.000 2.378 39 I HA 0.392 4.562 4.170 0.000 0.000 0.291 39 I C -0.632 175.405 176.117 -0.134 0.000 0.992 39 I CA -0.911 60.286 61.300 -0.170 0.000 1.154 39 I CB 1.927 39.830 38.000 -0.163 0.000 1.315 39 I HN 0.327 nan 8.210 nan 0.000 0.448 40 V N 5.463 125.295 119.914 -0.137 0.000 2.389 40 V HA 0.131 4.251 4.120 0.000 0.000 0.264 40 V C 0.453 176.472 176.094 -0.124 0.000 1.049 40 V CA -0.075 62.151 62.300 -0.124 0.000 0.932 40 V CB 1.122 32.866 31.823 -0.132 0.000 1.011 40 V HN 0.765 nan 8.190 nan 0.000 0.475 41 S N 4.218 119.842 115.700 -0.125 0.000 2.457 41 S HA 0.430 4.900 4.470 0.000 0.000 0.289 41 S C 0.275 174.786 174.600 -0.149 0.000 1.163 41 S CA -0.382 57.743 58.200 -0.125 0.000 1.078 41 S CB 0.752 63.879 63.200 -0.122 0.000 0.987 41 S HN 1.076 nan 8.310 nan 0.000 0.482 42 V N 3.841 123.657 119.914 -0.163 0.000 5.767 42 V HA -0.198 3.922 4.120 0.000 0.000 0.311 42 V C 1.069 177.054 176.094 -0.181 0.000 0.532 42 V CA 1.063 63.211 62.300 -0.254 0.000 0.659 42 V CB -2.624 28.845 31.823 -0.590 0.000 0.353 42 V HN 0.975 nan 8.190 nan 0.000 1.082 43 G N 0.143 108.882 108.800 -0.102 0.000 2.574 43 G HA2 0.448 4.408 3.960 0.000 0.000 0.248 43 G HA3 0.448 4.408 3.960 0.000 0.000 0.248 43 G C 0.984 175.877 174.900 -0.012 0.000 1.422 43 G CA 0.472 45.545 45.100 -0.045 0.000 1.051 43 G HN 0.398 nan 8.290 nan 0.000 0.560 44 T N 0.307 114.887 114.554 0.044 0.000 2.652 44 T HA -0.155 4.195 4.350 0.000 0.000 0.267 44 T C 2.561 177.283 174.700 0.036 0.000 1.039 44 T CA 2.141 64.283 62.100 0.069 0.000 1.153 44 T CB -0.616 68.339 68.868 0.146 0.000 0.863 44 T HN 0.413 nan 8.240 nan 0.000 0.428 45 T N 1.057 115.629 114.554 0.030 0.000 2.881 45 T HA 0.004 4.354 4.350 0.000 0.000 0.270 45 T C 1.959 176.652 174.700 -0.011 0.000 1.068 45 T CA 1.141 63.249 62.100 0.013 0.000 1.131 45 T CB -0.487 68.388 68.868 0.012 0.000 0.871 45 T HN 0.530 nan 8.240 nan 0.000 0.479 46 G N 0.427 109.208 108.800 -0.030 0.000 3.181 46 G HA2 0.188 4.148 3.960 0.000 0.000 0.219 46 G HA3 0.188 4.148 3.960 0.000 0.000 0.219 46 G C 0.093 174.963 174.900 -0.051 0.000 1.182 46 G CA -0.287 44.783 45.100 -0.050 0.000 0.791 46 G HN 0.550 nan 8.290 nan 0.000 0.537 47 E N -0.163 120.020 120.200 -0.028 0.000 2.389 47 E HA -0.269 4.081 4.350 0.000 0.000 0.243 47 E C 1.848 178.431 176.600 -0.028 0.000 1.154 47 E CA 0.241 56.630 56.400 -0.019 0.000 0.723 47 E CB -1.422 28.272 29.700 -0.010 0.000 1.261 47 E HN 0.629 nan 8.360 nan 0.000 0.390 48 S N -0.941 114.735 115.700 -0.039 0.000 2.402 48 S HA -0.240 4.231 4.470 0.000 0.000 0.233 48 S C 2.139 176.763 174.600 0.040 0.000 1.030 48 S CA 1.027 59.210 58.200 -0.028 0.000 1.003 48 S CB -0.102 63.105 63.200 0.011 0.000 0.813 48 S HN 0.538 nan 8.310 nan 0.000 0.477 49 A N 1.914 124.738 122.820 0.007 0.000 1.940 49 A HA -0.040 4.280 4.320 0.000 0.000 0.219 49 A C 2.383 179.979 177.584 0.020 0.000 1.176 49 A CA 2.002 54.035 52.037 -0.007 0.000 0.631 49 A CB -1.218 17.755 19.000 -0.045 0.000 0.814 49 A HN 0.851 nan 8.150 nan 0.000 0.446 50 T N -3.007 111.560 114.554 0.022 0.000 3.129 50 T HA 0.588 4.938 4.350 0.000 0.000 0.267 50 T C 0.057 174.782 174.700 0.041 0.000 1.018 50 T CA -0.376 61.740 62.100 0.026 0.000 0.903 50 T CB -0.374 68.502 68.868 0.014 0.000 1.067 50 T HN 0.150 nan 8.240 nan 0.000 0.549 51 L N 3.268 124.528 121.223 0.062 0.000 2.295 51 L HA 0.520 4.860 4.340 0.000 0.000 0.285 51 L C 0.136 177.095 176.870 0.149 0.000 1.035 51 L CA -1.214 53.680 54.840 0.089 0.000 0.806 51 L CB 1.106 43.210 42.059 0.075 0.000 1.214 51 L HN 0.266 nan 8.230 nan 0.000 0.426 52 N N 0.397 119.174 118.700 0.128 0.000 2.415 52 N HA -0.029 4.711 4.740 0.000 0.000 0.248 52 N C 0.820 176.488 175.510 0.264 0.000 1.271 52 N CA 0.017 53.155 53.050 0.147 0.000 0.913 52 N CB 0.282 38.814 38.487 0.076 0.000 1.129 52 N HN 0.518 nan 8.380 nan 0.000 0.444 53 H N -1.216 117.910 119.070 0.094 0.000 2.431 53 H HA -0.167 4.389 4.556 0.000 0.000 0.297 53 H C 0.392 175.753 175.328 0.055 0.000 1.115 53 H CA 1.296 57.377 56.048 0.057 0.000 1.277 53 H CB 0.244 29.992 29.762 -0.024 0.000 1.372 53 H HN 0.651 nan 8.280 nan 0.000 0.516 54 D N 0.190 120.693 120.400 0.172 0.000 2.123 54 D HA -0.095 4.546 4.640 0.000 0.000 0.200 54 D C 1.974 178.349 176.300 0.125 0.000 0.976 54 D CA 0.909 54.972 54.000 0.104 0.000 0.831 54 D CB 0.077 40.919 40.800 0.070 0.000 0.974 54 D HN 0.476 nan 8.370 nan 0.000 0.469 55 E N -0.870 119.414 120.200 0.140 0.000 2.072 55 E HA -0.193 4.157 4.350 0.000 0.000 0.191 55 E C 1.917 178.629 176.600 0.186 0.000 0.985 55 E CA 0.754 57.233 56.400 0.131 0.000 0.801 55 E CB -0.232 29.530 29.700 0.103 0.000 0.750 55 E HN 0.526 nan 8.360 nan 0.000 0.452 56 H N 0.600 119.740 119.070 0.116 0.000 2.289 56 H HA -0.181 4.375 4.556 0.000 0.000 0.296 56 H C 2.142 177.593 175.328 0.204 0.000 1.091 56 H CA 1.654 57.789 56.048 0.144 0.000 1.274 56 H CB 0.033 29.890 29.762 0.159 0.000 1.364 56 H HN 0.192 nan 8.280 nan 0.000 0.490 57 A N 0.668 123.730 122.820 0.403 0.000 1.883 57 A HA -0.212 4.108 4.320 0.000 0.000 0.217 57 A C 2.101 179.846 177.584 0.268 0.000 1.186 57 A CA 1.897 54.146 52.037 0.353 0.000 0.624 57 A CB -0.492 18.535 19.000 0.045 0.000 0.822 57 A HN 0.580 nan 8.150 nan 0.000 0.444 58 D N -0.261 120.242 120.400 0.172 0.000 2.123 58 D HA -0.112 4.528 4.640 0.000 0.000 0.196 58 D C 2.097 178.464 176.300 0.112 0.000 0.992 58 D CA 1.523 55.595 54.000 0.119 0.000 0.833 58 D CB -0.404 40.446 40.800 0.084 0.000 0.954 58 D HN 0.229 nan 8.370 nan 0.000 0.455 59 V N 0.827 120.809 119.914 0.114 0.000 2.343 59 V HA -0.196 3.924 4.120 0.000 0.000 0.247 59 V C 2.696 178.827 176.094 0.062 0.000 1.051 59 V CA 0.974 63.314 62.300 0.067 0.000 1.036 59 V CB -0.400 31.441 31.823 0.029 0.000 0.654 59 V HN 0.047 nan 8.190 nan 0.000 0.451 60 V N -0.572 119.407 119.914 0.109 0.000 2.343 60 V HA -0.283 3.837 4.120 0.000 0.000 0.247 60 V C 2.491 178.625 176.094 0.067 0.000 1.051 60 V CA 1.835 64.164 62.300 0.048 0.000 1.036 60 V CB -0.584 31.230 31.823 -0.016 0.000 0.654 60 V HN 0.410 nan 8.190 nan 0.000 0.451 61 M N -1.206 118.471 119.600 0.128 0.000 2.175 61 M HA -0.127 4.353 4.480 0.000 0.000 0.264 61 M C 2.153 178.488 176.300 0.059 0.000 1.063 61 M CA 1.774 57.134 55.300 0.100 0.000 1.119 61 M CB -1.118 31.548 32.600 0.109 0.000 1.377 61 M HN 0.394 nan 8.290 nan 0.000 0.415 62 M N -0.088 119.545 119.600 0.054 0.000 2.080 62 M HA -0.202 4.278 4.480 0.000 0.000 0.260 62 M C 1.888 178.202 176.300 0.023 0.000 1.068 62 M CA 1.815 57.137 55.300 0.036 0.000 1.109 62 M CB -0.227 32.394 32.600 0.035 0.000 1.342 62 M HN 0.214 nan 8.290 nan 0.000 0.405 63 T N 1.406 115.970 114.554 0.017 0.000 2.708 63 T HA -0.150 4.200 4.350 0.000 0.000 0.266 63 T C 1.733 176.432 174.700 -0.002 0.000 1.037 63 T CA 1.625 63.726 62.100 0.001 0.000 1.146 63 T CB -0.457 68.400 68.868 -0.018 0.000 0.865 63 T HN 0.382 nan 8.240 nan 0.000 0.435 64 L N 0.837 122.060 121.223 0.000 0.000 2.012 64 L HA -0.161 4.179 4.340 0.000 0.000 0.210 64 L C 2.617 179.491 176.870 0.007 0.000 1.073 64 L CA 1.537 56.377 54.840 -0.000 0.000 0.748 64 L CB -0.516 41.549 42.059 0.010 0.000 0.891 64 L HN 0.241 nan 8.230 nan 0.000 0.431 65 D N 0.148 120.557 120.400 0.015 0.000 2.092 65 D HA -0.205 4.435 4.640 0.000 0.000 0.193 65 D C 2.233 178.540 176.300 0.011 0.000 0.994 65 D CA 1.543 55.552 54.000 0.015 0.000 0.828 65 D CB -0.077 40.735 40.800 0.020 0.000 0.963 65 D HN 0.198 nan 8.370 nan 0.000 0.450 66 L N -0.035 121.195 121.223 0.012 0.000 2.093 66 L HA -0.051 4.289 4.340 0.000 0.000 0.208 66 L C 2.636 179.512 176.870 0.010 0.000 1.085 66 L CA 1.015 55.862 54.840 0.012 0.000 0.755 66 L CB -0.526 41.543 42.059 0.017 0.000 0.904 66 L HN 0.054 nan 8.230 nan 0.000 0.435 67 A N -0.668 122.155 122.820 0.005 0.000 1.978 67 A HA -0.283 4.037 4.320 0.000 0.000 0.220 67 A C 1.251 178.833 177.584 -0.004 0.000 1.170 67 A CA 1.489 53.525 52.037 -0.002 0.000 0.636 67 A CB -0.505 18.487 19.000 -0.014 0.000 0.810 67 A HN 0.550 nan 8.150 nan 0.000 0.448 68 D N -2.982 117.417 120.400 -0.002 0.000 2.737 68 D HA -0.154 4.486 4.640 0.000 0.000 0.233 68 D C 0.939 177.234 176.300 -0.008 0.000 1.155 68 D CA 1.966 55.965 54.000 -0.002 0.000 0.667 68 D CB -1.570 39.230 40.800 0.000 0.000 1.060 68 D HN 1.463 nan 8.370 nan 0.000 0.427 69 G N -0.829 107.963 108.800 -0.013 0.000 2.159 69 G HA2 -0.420 3.540 3.960 0.000 0.000 0.256 69 G HA3 -0.420 3.540 3.960 0.000 0.000 0.256 69 G C 1.156 176.041 174.900 -0.026 0.000 0.977 69 G CA 0.627 45.715 45.100 -0.020 0.000 0.652 69 G HN 0.562 nan 8.290 nan 0.000 0.531 70 R N -0.719 119.767 120.500 -0.023 0.000 2.210 70 R HA 0.518 4.858 4.340 0.000 0.000 0.203 70 R C 1.006 177.286 176.300 -0.034 0.000 1.010 70 R CA 1.056 57.141 56.100 -0.024 0.000 1.008 70 R CB 0.584 30.875 30.300 -0.015 0.000 0.923 70 R HN 0.552 nan 8.270 nan 0.000 0.469 71 I N 0.789 121.334 120.570 -0.041 0.000 2.722 71 I HA 0.309 4.479 4.170 0.000 0.000 0.292 71 I C -2.750 173.323 176.117 -0.074 0.000 1.267 71 I CA -2.815 58.450 61.300 -0.058 0.000 1.036 71 I CB 2.539 40.513 38.000 -0.044 0.000 1.281 71 I HN -0.182 nan 8.210 nan 0.000 0.423 72 P HA 0.185 nan 4.420 nan 0.000 0.268 72 P C -1.213 176.021 177.300 -0.110 0.000 1.204 72 P CA -0.135 62.890 63.100 -0.126 0.000 0.768 72 P CB 0.743 32.320 31.700 -0.204 0.000 0.842 73 V N 4.825 124.685 119.914 -0.091 0.000 2.459 73 V HA 0.409 4.529 4.120 0.000 0.000 0.295 73 V C 0.295 176.343 176.094 -0.076 0.000 1.029 73 V CA -0.501 61.746 62.300 -0.087 0.000 0.874 73 V CB 1.530 33.306 31.823 -0.079 0.000 0.985 73 V HN 0.378 nan 8.190 nan 0.000 0.438 74 I N 3.555 124.079 120.570 -0.076 0.000 2.404 74 I HA 0.696 4.866 4.170 0.000 0.000 0.293 74 I C 0.391 176.431 176.117 -0.128 0.000 0.992 74 I CA -0.480 60.787 61.300 -0.054 0.000 1.149 74 I CB 1.865 39.867 38.000 0.004 0.000 1.315 74 I HN 0.684 nan 8.210 nan 0.000 0.446 75 A N 4.427 127.129 122.820 -0.197 0.000 2.309 75 A HA 0.703 5.023 4.320 0.000 0.000 0.298 75 A C 0.373 177.877 177.584 -0.133 0.000 1.165 75 A CA -0.459 51.393 52.037 -0.307 0.000 0.821 75 A CB 0.621 19.120 19.000 -0.835 0.000 1.102 75 A HN 0.841 nan 8.150 nan 0.000 0.500 76 G N 0.581 109.358 108.800 -0.039 0.000 2.378 76 G HA2 0.430 4.390 3.960 0.000 0.000 0.255 76 G HA3 0.430 4.390 3.960 0.000 0.000 0.255 76 G C 0.574 175.620 174.900 0.244 0.000 1.270 76 G CA 0.551 45.703 45.100 0.087 0.000 0.876 76 G HN 1.319 nan 8.290 nan 0.000 0.521 77 T N -0.527 114.161 114.554 0.223 0.000 3.403 77 T HA 0.360 4.711 4.350 0.000 0.000 0.308 77 T C 0.919 175.761 174.700 0.236 0.000 0.952 77 T CA 0.240 62.474 62.100 0.223 0.000 0.970 77 T CB 0.245 69.235 68.868 0.204 0.000 1.189 77 T HN 0.769 nan 8.240 nan 0.000 0.528 78 G N 0.800 109.782 108.800 0.304 0.000 2.527 78 G HA2 0.629 4.589 3.960 0.000 0.000 0.248 78 G HA3 0.629 4.589 3.960 0.000 0.000 0.248 78 G C -0.308 174.823 174.900 0.386 0.000 1.231 78 G CA -0.085 45.234 45.100 0.366 0.000 0.838 78 G HN 0.933 nan 8.290 nan 0.000 0.570 79 A N 1.051 124.092 122.820 0.369 0.000 2.612 79 A HA 0.582 4.902 4.320 0.000 0.000 0.293 79 A C 0.348 177.953 177.584 0.036 0.000 1.075 79 A CA -0.519 51.715 52.037 0.328 0.000 0.680 79 A CB 1.304 20.470 19.000 0.276 0.000 1.279 79 A HN 0.779 nan 8.150 nan 0.000 0.411 80 N N 0.296 118.799 118.700 -0.328 0.000 2.322 80 N HA 0.336 5.076 4.740 0.000 0.000 0.194 80 N C 0.069 175.427 175.510 -0.254 0.000 1.126 80 N CA 0.711 53.405 53.050 -0.594 0.000 0.845 80 N CB 0.497 38.295 38.487 -1.149 0.000 0.976 80 N HN 0.956 nan 8.380 nan 0.000 0.475 81 A N -0.381 122.402 122.820 -0.060 0.000 2.330 81 A HA 0.549 4.869 4.320 0.000 0.000 0.313 81 A C 0.917 178.564 177.584 0.104 0.000 1.124 81 A CA -0.606 51.437 52.037 0.009 0.000 0.774 81 A CB 0.852 19.853 19.000 0.003 0.000 1.198 81 A HN 0.127 nan 8.150 nan 0.000 0.465 82 T N 1.962 116.593 114.554 0.128 0.000 2.737 82 T HA -0.183 4.167 4.350 0.000 0.000 0.269 82 T C 2.149 176.837 174.700 -0.020 0.000 1.040 82 T CA 2.262 64.392 62.100 0.050 0.000 1.142 82 T CB -0.166 68.718 68.868 0.027 0.000 0.861 82 T HN 0.910 nan 8.240 nan 0.000 0.456 83 A N 1.501 124.319 122.820 -0.004 0.000 1.930 83 A HA -0.078 4.242 4.320 0.000 0.000 0.217 83 A C 2.345 179.929 177.584 0.001 0.000 1.175 83 A CA 1.026 53.051 52.037 -0.021 0.000 0.627 83 A CB -0.269 18.717 19.000 -0.023 0.000 0.815 83 A HN 0.348 nan 8.150 nan 0.000 0.443 84 E N 0.027 120.250 120.200 0.038 0.000 2.107 84 E HA -0.082 4.268 4.350 0.000 0.000 0.191 84 E C 2.345 179.007 176.600 0.102 0.000 0.982 84 E CA 1.074 57.529 56.400 0.092 0.000 0.809 84 E CB -0.478 29.299 29.700 0.129 0.000 0.756 84 E HN 0.571 nan 8.360 nan 0.000 0.459 85 A N 1.439 124.307 122.820 0.080 0.000 1.877 85 A HA -0.155 4.165 4.320 0.000 0.000 0.216 85 A C 2.313 179.903 177.584 0.009 0.000 1.186 85 A CA 1.099 53.172 52.037 0.060 0.000 0.620 85 A CB -0.665 18.344 19.000 0.014 0.000 0.822 85 A HN 0.142 nan 8.150 nan 0.000 0.443 86 I N -0.537 120.019 120.570 -0.023 0.000 2.179 86 I HA -0.236 3.934 4.170 0.000 0.000 0.242 86 I C 2.905 179.006 176.117 -0.027 0.000 1.088 86 I CA 1.607 62.894 61.300 -0.022 0.000 1.357 86 I CB -0.215 37.754 38.000 -0.051 0.000 1.051 86 I HN 0.454 nan 8.210 nan 0.000 0.409 87 S N 0.923 116.605 115.700 -0.031 0.000 2.368 87 S HA -0.200 4.270 4.470 0.000 0.000 0.225 87 S C 2.062 176.609 174.600 -0.087 0.000 1.030 87 S CA 1.314 59.488 58.200 -0.043 0.000 0.999 87 S CB -0.363 62.830 63.200 -0.011 0.000 0.844 87 S HN 0.320 nan 8.310 nan 0.000 0.459 88 L N 1.752 122.916 121.223 -0.098 0.000 2.083 88 L HA 0.007 4.348 4.340 0.000 0.000 0.209 88 L C 2.443 179.181 176.870 -0.220 0.000 1.083 88 L CA 2.269 56.953 54.840 -0.260 0.000 0.752 88 L CB -1.396 40.473 42.059 -0.317 0.000 0.899 88 L HN 0.324 nan 8.230 nan 0.000 0.433 89 T N -0.765 113.765 114.554 -0.041 0.000 2.746 89 T HA -0.182 4.168 4.350 0.000 0.000 0.267 89 T C 1.777 176.475 174.700 -0.003 0.000 1.039 89 T CA 1.349 63.488 62.100 0.065 0.000 1.142 89 T CB -0.184 68.731 68.868 0.079 0.000 0.866 89 T HN 0.370 nan 8.240 nan 0.000 0.444 90 Q N 1.021 120.784 119.800 -0.063 0.000 2.181 90 Q HA -0.002 4.339 4.340 0.000 0.000 0.205 90 Q C 2.291 178.209 176.000 -0.137 0.000 0.980 90 Q CA 1.142 56.905 55.803 -0.066 0.000 0.862 90 Q CB -0.405 28.295 28.738 -0.062 0.000 0.905 90 Q HN 0.499 nan 8.270 nan 0.000 0.429 91 R N -0.640 119.673 120.500 -0.312 0.000 2.189 91 R HA -0.052 4.288 4.340 0.000 0.000 0.223 91 R C 1.106 177.140 176.300 -0.443 0.000 1.092 91 R CA 0.755 56.579 56.100 -0.460 0.000 0.989 91 R CB 0.028 29.863 30.300 -0.775 0.000 0.876 91 R HN 0.179 nan 8.270 nan 0.000 0.457 92 F N -0.067 119.869 119.950 -0.024 0.000 2.695 92 F HA 0.179 4.706 4.527 0.000 0.000 0.303 92 F C 0.363 176.166 175.800 0.004 0.000 1.091 92 F CA -0.881 57.115 58.000 -0.007 0.000 1.300 92 F CB -0.216 38.781 39.000 -0.006 0.000 1.071 92 F HN -0.235 nan 8.300 nan 0.000 0.578 93 N N 1.952 120.726 118.700 0.123 0.000 2.412 93 N HA -0.056 4.684 4.740 0.000 0.000 0.258 93 N C 0.199 175.753 175.510 0.073 0.000 1.236 93 N CA 0.824 53.925 53.050 0.085 0.000 0.882 93 N CB -0.008 38.507 38.487 0.046 0.000 1.066 93 N HN 0.183 nan 8.380 nan 0.000 0.465 94 D N -0.667 119.774 120.400 0.068 0.000 2.870 94 D HA -0.168 4.472 4.640 0.000 0.000 0.228 94 D C 0.661 176.998 176.300 0.061 0.000 1.147 94 D CA 1.182 55.214 54.000 0.053 0.000 0.757 94 D CB -1.373 39.450 40.800 0.038 0.000 1.091 94 D HN 0.620 nan 8.370 nan 0.000 0.429 95 S N -1.555 114.197 115.700 0.087 0.000 2.470 95 S HA 0.357 4.827 4.470 0.000 0.000 0.222 95 S C 1.812 176.452 174.600 0.066 0.000 1.024 95 S CA 1.295 59.553 58.200 0.097 0.000 0.931 95 S CB 1.317 64.622 63.200 0.175 0.000 0.791 95 S HN 0.856 nan 8.310 nan 0.000 0.513 96 G N 1.766 110.597 108.800 0.052 0.000 2.336 96 G HA2 -0.156 3.805 3.960 0.000 0.000 0.194 96 G HA3 -0.156 3.805 3.960 0.000 0.000 0.194 96 G C 0.160 175.068 174.900 0.013 0.000 0.999 96 G CA -0.306 44.811 45.100 0.028 0.000 0.669 96 G HN 0.953 nan 8.290 nan 0.000 0.482 97 I N 0.667 121.246 120.570 0.015 0.000 2.892 97 I HA 0.463 4.633 4.170 0.000 0.000 0.287 97 I C 1.796 177.925 176.117 0.020 0.000 1.205 97 I CA -0.062 61.230 61.300 -0.012 0.000 1.409 97 I CB 1.134 39.095 38.000 -0.064 0.000 1.367 97 I HN 0.327 nan 8.210 nan 0.000 0.597 98 V N 1.701 121.631 119.914 0.027 0.000 3.608 98 V HA 0.630 4.750 4.120 0.000 0.000 0.269 98 V C 0.819 177.057 176.094 0.240 0.000 1.245 98 V CA 0.664 63.017 62.300 0.089 0.000 1.138 98 V CB -1.173 30.635 31.823 -0.025 0.000 0.841 98 V HN 1.247 nan 8.190 nan 0.000 0.451 99 G N -1.658 107.244 108.800 0.170 0.000 2.322 99 G HA2 0.419 4.379 3.960 0.000 0.000 0.295 99 G HA3 0.419 4.379 3.960 0.000 0.000 0.295 99 G C -1.607 173.322 174.900 0.048 0.000 1.369 99 G CA 0.025 45.203 45.100 0.130 0.000 0.821 99 G HN 0.264 nan 8.290 nan 0.000 0.536 100 C N -0.458 118.847 119.300 0.008 0.000 2.507 100 C HA 0.761 5.221 4.460 0.000 0.000 0.319 100 C C -0.142 174.846 174.990 -0.003 0.000 1.208 100 C CA -0.592 58.429 59.018 0.006 0.000 1.619 100 C CB 0.779 28.548 27.740 0.049 0.000 2.230 100 C HN 0.807 nan 8.230 nan 0.000 0.492 101 L N 2.826 124.052 121.223 0.005 0.000 2.276 101 L HA 0.603 4.943 4.340 0.000 0.000 0.286 101 L C 0.153 177.096 176.870 0.121 0.000 1.024 101 L CA 0.638 55.483 54.840 0.008 0.000 0.826 101 L CB 1.058 43.068 42.059 -0.083 0.000 1.211 101 L HN 0.806 nan 8.230 nan 0.000 0.422 102 T N 4.704 119.376 114.554 0.196 0.000 2.815 102 T HA 0.439 4.789 4.350 0.000 0.000 0.289 102 T C -0.802 174.204 174.700 0.509 0.000 1.000 102 T CA -0.380 61.929 62.100 0.349 0.000 0.958 102 T CB 0.938 70.026 68.868 0.367 0.000 0.944 102 T HN 0.436 nan 8.240 nan 0.000 0.442 103 V N 6.062 126.291 119.914 0.525 0.000 2.834 103 V HA 0.551 4.671 4.120 0.000 0.000 0.301 103 V C 0.935 177.334 176.094 0.508 0.000 1.066 103 V CA -0.200 62.391 62.300 0.485 0.000 1.052 103 V CB 1.402 33.465 31.823 0.399 0.000 1.021 103 V HN 1.131 nan 8.190 nan 0.000 0.480 104 T N 5.223 120.037 114.554 0.433 0.000 2.934 104 T HA 0.185 4.535 4.350 0.000 0.000 0.306 104 T C -2.512 172.199 174.700 0.019 0.000 1.042 104 T CA -0.907 61.348 62.100 0.258 0.000 1.145 104 T CB 0.460 69.442 68.868 0.190 0.000 0.982 104 T HN 0.611 nan 8.240 nan 0.000 0.544 105 P HA 0.051 nan 4.420 nan 0.000 0.259 105 P C -0.618 176.547 177.300 -0.224 0.000 1.163 105 P CA 0.164 63.004 63.100 -0.433 0.000 0.760 105 P CB -0.184 31.173 31.700 -0.572 0.000 0.762 106 Y N 2.196 122.496 120.300 0.001 0.000 2.376 106 Y HA 0.412 4.962 4.550 0.000 0.000 0.325 106 Y C 1.472 177.456 175.900 0.141 0.000 1.199 106 Y CA -1.135 56.998 58.100 0.054 0.000 1.206 106 Y CB 0.275 38.780 38.460 0.075 0.000 1.229 106 Y HN 0.541 nan 8.280 nan 0.000 0.480 107 Y N 1.157 121.522 120.300 0.109 0.000 2.749 107 Y HA -0.477 4.073 4.550 0.000 0.000 0.482 107 Y C 1.448 177.339 175.900 -0.015 0.000 1.210 107 Y CA 2.445 60.582 58.100 0.062 0.000 2.729 107 Y CB -1.463 37.065 38.460 0.115 0.000 0.974 107 Y HN 0.809 nan 8.280 nan 0.000 0.548 108 N N 1.732 120.458 118.700 0.043 0.000 2.515 108 N HA 0.000 4.740 4.740 0.000 0.000 0.185 108 N C -0.009 175.443 175.510 -0.098 0.000 1.109 108 N CA 1.203 54.230 53.050 -0.039 0.000 0.903 108 N CB -0.411 38.070 38.487 -0.009 0.000 0.969 108 N HN 0.588 nan 8.380 nan 0.000 0.450 109 R N -0.127 120.313 120.500 -0.099 0.000 3.127 109 R HA -0.108 4.232 4.340 0.000 0.000 0.247 109 R C -2.118 174.140 176.300 -0.071 0.000 0.896 109 R CA 0.262 56.312 56.100 -0.084 0.000 0.624 109 R CB -1.784 28.459 30.300 -0.095 0.000 1.154 109 R HN 0.446 nan 8.270 nan 0.000 0.474 110 P HA 0.069 nan 4.420 nan 0.000 0.274 110 P C 0.277 177.559 177.300 -0.031 0.000 1.246 110 P CA -0.460 62.603 63.100 -0.062 0.000 0.795 110 P CB 0.651 32.295 31.700 -0.094 0.000 1.006 111 S N 0.425 116.117 115.700 -0.014 0.000 2.617 111 S HA 0.026 4.496 4.470 0.000 0.000 0.259 111 S C 1.262 175.880 174.600 0.029 0.000 1.301 111 S CA -0.346 57.857 58.200 0.005 0.000 0.984 111 S CB 0.142 63.346 63.200 0.008 0.000 0.954 111 S HN 0.379 nan 8.310 nan 0.000 0.572 112 Q N 0.272 120.095 119.800 0.040 0.000 2.124 112 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 112 Q C 2.027 178.090 176.000 0.106 0.000 0.977 112 Q CA 1.778 57.624 55.803 0.071 0.000 0.850 112 Q CB -0.656 28.112 28.738 0.050 0.000 0.901 112 Q HN 0.916 nan 8.270 nan 0.000 0.429 113 E N 0.361 120.607 120.200 0.077 0.000 2.110 113 E HA -0.108 4.242 4.350 0.000 0.000 0.193 113 E C 1.941 178.627 176.600 0.144 0.000 0.988 113 E CA 1.469 57.932 56.400 0.106 0.000 0.804 113 E CB -0.641 29.093 29.700 0.057 0.000 0.745 113 E HN 0.374 nan 8.360 nan 0.000 0.458 114 G N 0.571 109.421 108.800 0.083 0.000 2.418 114 G HA2 -0.212 3.749 3.960 0.000 0.000 0.217 114 G HA3 -0.212 3.749 3.960 0.000 0.000 0.217 114 G C 1.592 176.524 174.900 0.054 0.000 1.158 114 G CA 0.875 46.007 45.100 0.053 0.000 0.771 114 G HN 0.298 nan 8.290 nan 0.000 0.545 115 L N -0.933 120.334 121.223 0.074 0.000 2.017 115 L HA -0.113 4.227 4.340 0.000 0.000 0.208 115 L C 2.588 179.609 176.870 0.253 0.000 1.073 115 L CA 1.479 56.383 54.840 0.106 0.000 0.745 115 L CB -0.610 41.576 42.059 0.210 0.000 0.894 115 L HN 0.295 nan 8.230 nan 0.000 0.432 116 Y N 0.887 121.284 120.300 0.161 0.000 2.128 116 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 116 Y C 2.782 178.765 175.900 0.138 0.000 1.154 116 Y CA 1.656 59.856 58.100 0.167 0.000 1.149 116 Y CB -0.122 38.397 38.460 0.099 0.000 0.976 116 Y HN 0.178 nan 8.280 nan 0.000 0.505 117 Q N -1.093 118.756 119.800 0.083 0.000 2.172 117 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 117 Q C 2.113 178.082 176.000 -0.051 0.000 0.964 117 Q CA 1.743 57.529 55.803 -0.028 0.000 0.855 117 Q CB -0.696 28.082 28.738 0.067 0.000 0.918 117 Q HN 0.703 nan 8.270 nan 0.000 0.444 118 H N 0.218 119.199 119.070 -0.148 0.000 2.267 118 H HA -0.111 4.445 4.556 0.000 0.000 0.297 118 H C 1.687 176.878 175.328 -0.229 0.000 1.080 118 H CA 1.988 57.883 56.048 -0.256 0.000 1.278 118 H CB -0.359 29.127 29.762 -0.459 0.000 1.365 118 H HN 0.151 nan 8.280 nan 0.000 0.489 119 F N 0.460 120.404 119.950 -0.009 0.000 2.186 119 F HA -0.053 4.474 4.527 0.000 0.000 0.299 119 F C 2.738 178.445 175.800 -0.156 0.000 1.090 119 F CA 1.052 59.008 58.000 -0.073 0.000 1.307 119 F CB -0.089 38.934 39.000 0.039 0.000 1.019 119 F HN 0.164 nan 8.300 nan 0.000 0.489 120 K N 0.908 121.252 120.400 -0.094 0.000 2.057 120 K HA -0.168 4.152 4.320 0.000 0.000 0.207 120 K C 2.237 178.758 176.600 -0.132 0.000 1.049 120 K CA 1.219 57.378 56.287 -0.212 0.000 0.931 120 K CB -0.269 31.927 32.500 -0.507 0.000 0.714 120 K HN 0.202 nan 8.250 nan 0.000 0.440 121 A N 1.198 123.952 122.820 -0.109 0.000 1.933 121 A HA -0.112 4.209 4.320 0.000 0.000 0.218 121 A C 2.058 179.659 177.584 0.027 0.000 1.175 121 A CA 1.308 53.330 52.037 -0.025 0.000 0.628 121 A CB -0.484 18.508 19.000 -0.013 0.000 0.814 121 A HN 0.338 nan 8.150 nan 0.000 0.444 122 I N -0.284 120.253 120.570 -0.055 0.000 2.179 122 I HA -0.273 3.898 4.170 0.000 0.000 0.242 122 I C 2.952 179.078 176.117 0.015 0.000 1.088 122 I CA 1.123 62.412 61.300 -0.018 0.000 1.357 122 I CB -0.270 37.700 38.000 -0.050 0.000 1.051 122 I HN 0.347 nan 8.210 nan 0.000 0.409 123 A N -0.101 122.717 122.820 -0.004 0.000 1.930 123 A HA -0.198 4.122 4.320 0.000 0.000 0.217 123 A C 2.270 179.807 177.584 -0.078 0.000 1.175 123 A CA 1.331 53.356 52.037 -0.020 0.000 0.627 123 A CB -0.445 18.546 19.000 -0.015 0.000 0.815 123 A HN 0.326 nan 8.150 nan 0.000 0.443 124 E N 0.043 120.145 120.200 -0.162 0.000 2.097 124 E HA -0.184 4.166 4.350 0.000 0.000 0.196 124 E C 0.739 177.089 176.600 -0.417 0.000 1.000 124 E CA 1.122 57.316 56.400 -0.344 0.000 0.804 124 E CB -0.302 29.067 29.700 -0.553 0.000 0.740 124 E HN 0.753 nan 8.360 nan 0.000 0.454 125 H N -1.098 117.962 119.070 -0.018 0.000 2.568 125 H HA 0.227 4.783 4.556 0.000 0.000 0.302 125 H C 0.069 175.394 175.328 -0.005 0.000 1.065 125 H CA 0.200 56.240 56.048 -0.014 0.000 1.140 125 H CB 0.424 30.173 29.762 -0.022 0.000 1.474 125 H HN -0.063 nan 8.280 nan 0.000 0.545 126 T N -0.426 114.152 114.554 0.040 0.000 2.868 126 T HA 0.143 4.493 4.350 0.000 0.000 0.306 126 T C 0.011 174.722 174.700 0.017 0.000 1.224 126 T CA -0.590 61.535 62.100 0.042 0.000 1.012 126 T CB 1.878 70.779 68.868 0.055 0.000 1.221 126 T HN -0.006 nan 8.240 nan 0.000 0.499 127 D N 1.722 122.138 120.400 0.026 0.000 2.349 127 D HA 0.233 4.873 4.640 0.000 0.000 0.214 127 D C 0.474 176.789 176.300 0.025 0.000 1.063 127 D CA 0.255 54.267 54.000 0.020 0.000 0.847 127 D CB 0.259 41.073 40.800 0.023 0.000 0.933 127 D HN 0.394 nan 8.370 nan 0.000 0.513 128 L N 1.852 123.095 121.223 0.035 0.000 2.380 128 L HA 0.236 4.576 4.340 0.000 0.000 0.273 128 L C -2.114 174.761 176.870 0.009 0.000 1.138 128 L CA -1.674 53.189 54.840 0.039 0.000 0.832 128 L CB 0.563 42.657 42.059 0.060 0.000 1.124 128 L HN -0.305 nan 8.230 nan 0.000 0.454 129 P HA -0.020 nan 4.420 nan 0.000 0.264 129 P C -1.176 176.048 177.300 -0.127 0.000 1.183 129 P CA 0.048 63.081 63.100 -0.111 0.000 0.763 129 P CB 0.427 32.003 31.700 -0.206 0.000 0.807 130 Q N 2.632 122.351 119.800 -0.136 0.000 2.333 130 Q HA 0.498 4.838 4.340 0.000 0.000 0.267 130 Q C -0.339 175.556 176.000 -0.175 0.000 1.012 130 Q CA -0.484 55.260 55.803 -0.098 0.000 0.824 130 Q CB 2.081 30.805 28.738 -0.024 0.000 1.290 130 Q HN 0.444 nan 8.270 nan 0.000 0.449 131 I N 3.093 123.565 120.570 -0.162 0.000 2.362 131 I HA 0.282 4.452 4.170 0.000 0.000 0.289 131 I C -0.031 176.020 176.117 -0.110 0.000 0.994 131 I CA -0.603 60.583 61.300 -0.191 0.000 1.158 131 I CB 1.215 39.096 38.000 -0.200 0.000 1.315 131 I HN 0.309 nan 8.210 nan 0.000 0.451 132 L N 6.028 127.154 121.223 -0.161 0.000 2.439 132 L HA 0.179 4.519 4.340 0.000 0.000 0.269 132 L C -0.809 176.080 176.870 0.031 0.000 1.179 132 L CA -0.103 54.601 54.840 -0.227 0.000 0.828 132 L CB 0.172 42.000 42.059 -0.385 0.000 1.106 132 L HN 0.474 nan 8.230 nan 0.000 0.467 133 Y N 2.946 123.220 120.300 -0.043 0.000 2.329 133 Y HA 0.379 4.929 4.550 0.000 0.000 0.328 133 Y C -0.844 175.110 175.900 0.090 0.000 0.992 133 Y CA -1.729 56.392 58.100 0.035 0.000 1.151 133 Y CB 1.441 39.945 38.460 0.074 0.000 1.150 133 Y HN 0.561 nan 8.280 nan 0.000 0.450 134 N N 4.373 123.056 118.700 -0.029 0.000 2.443 134 N HA 0.512 5.252 4.740 0.000 0.000 0.269 134 N C -1.949 173.408 175.510 -0.254 0.000 0.985 134 N CA -0.291 52.685 53.050 -0.122 0.000 0.921 134 N CB 1.591 40.089 38.487 0.019 0.000 1.195 134 N HN 0.433 nan 8.380 nan 0.000 0.492 135 V N 6.831 126.550 119.914 -0.325 0.000 2.666 135 V HA 0.411 4.531 4.120 0.000 0.000 0.261 135 V C -2.088 173.934 176.094 -0.120 0.000 0.892 135 V CA -1.546 60.603 62.300 -0.251 0.000 0.937 135 V CB 1.415 32.994 31.823 -0.407 0.000 1.063 135 V HN 0.620 nan 8.190 nan 0.000 0.494 136 P HA -0.147 nan 4.420 nan 0.000 0.217 136 P C 1.843 179.134 177.300 -0.015 0.000 1.148 136 P CA 2.088 65.173 63.100 -0.025 0.000 0.828 136 P CB 0.179 31.871 31.700 -0.013 0.000 0.783 137 S N -0.867 114.821 115.700 -0.020 0.000 2.442 137 S HA -0.106 4.364 4.470 0.000 0.000 0.236 137 S C 1.847 176.451 174.600 0.006 0.000 1.007 137 S CA 0.818 59.013 58.200 -0.008 0.000 0.965 137 S CB -0.706 62.486 63.200 -0.013 0.000 0.773 137 S HN 0.183 nan 8.310 nan 0.000 0.504 138 R N 0.560 121.060 120.500 0.001 0.000 2.206 138 R HA 0.117 4.457 4.340 0.000 0.000 0.198 138 R C 2.322 178.655 176.300 0.054 0.000 0.986 138 R CA 1.269 57.380 56.100 0.020 0.000 1.029 138 R CB -0.242 30.062 30.300 0.006 0.000 0.966 138 R HN 0.717 nan 8.270 nan 0.000 0.487 139 T N -3.654 110.932 114.554 0.054 0.000 3.023 139 T HA 0.182 4.532 4.350 0.000 0.000 0.249 139 T C 1.524 176.275 174.700 0.085 0.000 1.050 139 T CA 0.619 62.790 62.100 0.119 0.000 1.088 139 T CB 0.750 69.673 68.868 0.092 0.000 0.946 139 T HN 0.305 nan 8.240 nan 0.000 0.480 140 G N 1.256 110.078 108.800 0.036 0.000 2.162 140 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 140 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 140 G C 0.331 175.226 174.900 -0.008 0.000 0.976 140 G CA 0.370 45.472 45.100 0.004 0.000 0.655 140 G HN 1.508 nan 8.290 nan 0.000 0.533 141 C N -1.032 118.270 119.300 0.002 0.000 2.898 141 C HA 0.837 5.298 4.460 0.000 0.000 0.304 141 C C -0.761 174.236 174.990 0.011 0.000 1.237 141 C CA -1.029 57.989 59.018 -0.000 0.000 1.529 141 C CB 2.393 30.129 27.740 -0.007 0.000 2.021 141 C HN 0.367 nan 8.230 nan 0.000 0.474 142 D N 2.223 122.634 120.400 0.018 0.000 2.471 142 D HA 0.405 5.045 4.640 0.000 0.000 0.245 142 D C -0.819 175.512 176.300 0.051 0.000 1.116 142 D CA -0.204 53.812 54.000 0.027 0.000 0.853 142 D CB 1.554 42.365 40.800 0.018 0.000 1.123 142 D HN 0.743 nan 8.370 nan 0.000 0.540 143 L N 5.463 126.731 121.223 0.075 0.000 2.515 143 L HA 0.291 4.631 4.340 0.000 0.000 0.281 143 L C -0.733 176.185 176.870 0.080 0.000 1.131 143 L CA 0.017 54.921 54.840 0.106 0.000 0.905 143 L CB -0.175 41.971 42.059 0.145 0.000 1.246 143 L HN 0.380 nan 8.230 nan 0.000 0.463 144 L N 7.512 128.776 121.223 0.068 0.000 2.436 144 L HA 0.237 4.577 4.340 0.000 0.000 0.265 144 L C -1.080 175.817 176.870 0.046 0.000 1.168 144 L CA -1.567 53.302 54.840 0.048 0.000 0.815 144 L CB 0.098 42.177 42.059 0.033 0.000 1.109 144 L HN 0.447 nan 8.230 nan 0.000 0.462 145 P HA -0.241 nan 4.420 nan 0.000 0.216 145 P C 1.259 178.561 177.300 0.003 0.000 1.154 145 P CA 1.361 64.474 63.100 0.022 0.000 0.865 145 P CB 0.015 31.722 31.700 0.011 0.000 0.789 146 E N -0.887 119.313 120.200 -0.001 0.000 2.085 146 E HA -0.178 4.172 4.350 0.000 0.000 0.194 146 E C 1.554 178.148 176.600 -0.011 0.000 0.994 146 E CA 1.897 58.288 56.400 -0.016 0.000 0.801 146 E CB -1.909 27.780 29.700 -0.019 0.000 0.743 146 E HN 0.223 nan 8.360 nan 0.000 0.453 147 T N 1.645 116.213 114.554 0.022 0.000 2.821 147 T HA -0.045 4.305 4.350 0.000 0.000 0.267 147 T C 2.243 176.990 174.700 0.080 0.000 1.046 147 T CA 1.319 63.459 62.100 0.066 0.000 1.139 147 T CB -0.302 68.633 68.868 0.112 0.000 0.871 147 T HN 0.023 nan 8.240 nan 0.000 0.454 148 V N 1.730 121.672 119.914 0.047 0.000 2.332 148 V HA -0.136 3.984 4.120 0.000 0.000 0.248 148 V C 2.885 178.915 176.094 -0.107 0.000 1.055 148 V CA 1.976 64.281 62.300 0.008 0.000 1.038 148 V CB -1.449 30.399 31.823 0.042 0.000 0.651 148 V HN 0.601 nan 8.190 nan 0.000 0.450 149 G N -0.226 108.511 108.800 -0.104 0.000 2.446 149 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 149 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 149 G C 1.731 176.570 174.900 -0.102 0.000 1.168 149 G CA 0.833 45.846 45.100 -0.147 0.000 0.771 149 G HN 0.433 nan 8.290 nan 0.000 0.551 150 R N -0.236 120.243 120.500 -0.035 0.000 2.080 150 R HA 0.001 4.342 4.340 0.000 0.000 0.236 150 R C 2.664 179.058 176.300 0.157 0.000 1.137 150 R CA 1.276 57.390 56.100 0.023 0.000 0.943 150 R CB -0.590 29.671 30.300 -0.065 0.000 0.846 150 R HN 0.328 nan 8.270 nan 0.000 0.431 151 L N 0.140 121.468 121.223 0.174 0.000 2.141 151 L HA -0.107 4.233 4.340 0.000 0.000 0.209 151 L C 2.567 179.451 176.870 0.023 0.000 1.094 151 L CA 0.905 55.834 54.840 0.150 0.000 0.763 151 L CB -0.446 41.692 42.059 0.132 0.000 0.908 151 L HN 0.264 nan 8.230 nan 0.000 0.437 152 A N -0.073 122.659 122.820 -0.147 0.000 2.070 152 A HA -0.191 4.130 4.320 0.000 0.000 0.220 152 A C 2.220 179.735 177.584 -0.116 0.000 1.159 152 A CA 1.332 53.181 52.037 -0.315 0.000 0.656 152 A CB -0.306 18.130 19.000 -0.940 0.000 0.800 152 A HN 0.347 nan 8.150 nan 0.000 0.453 153 K N -0.354 120.013 120.400 -0.055 0.000 2.365 153 K HA 0.074 4.394 4.320 0.000 0.000 0.199 153 K C 0.030 176.642 176.600 0.020 0.000 1.045 153 K CA 0.166 56.447 56.287 -0.010 0.000 0.962 153 K CB -0.093 32.412 32.500 0.009 0.000 0.759 153 K HN 0.305 nan 8.250 nan 0.000 0.469 154 V N 2.432 122.366 119.914 0.033 0.000 2.572 154 V HA -0.046 4.074 4.120 0.000 0.000 0.291 154 V C 1.485 177.594 176.094 0.024 0.000 1.039 154 V CA 0.182 62.496 62.300 0.023 0.000 1.055 154 V CB 1.252 33.079 31.823 0.008 0.000 0.969 154 V HN 0.186 nan 8.190 nan 0.000 0.482 155 K N 4.298 124.705 120.400 0.011 0.000 2.032 155 K HA -0.173 4.147 4.320 0.000 0.000 0.209 155 K C 1.456 178.064 176.600 0.013 0.000 1.048 155 K CA 2.077 58.371 56.287 0.013 0.000 0.927 155 K CB 0.008 32.510 32.500 0.003 0.000 0.712 155 K HN 0.904 nan 8.250 nan 0.000 0.441 156 N N 0.266 118.967 118.700 0.001 0.000 2.235 156 N HA 0.021 4.761 4.740 0.000 0.000 0.209 156 N C -0.304 175.192 175.510 -0.023 0.000 1.122 156 N CA 0.018 53.059 53.050 -0.015 0.000 0.845 156 N CB 0.121 38.598 38.487 -0.017 0.000 1.004 156 N HN 0.146 nan 8.380 nan 0.000 0.499 157 I N 2.044 122.626 120.570 0.019 0.000 2.291 157 I HA 0.158 4.328 4.170 0.000 0.000 0.292 157 I C 1.153 177.343 176.117 0.121 0.000 1.064 157 I CA -0.495 60.834 61.300 0.048 0.000 1.269 157 I CB 0.655 38.710 38.000 0.091 0.000 1.418 157 I HN 0.073 nan 8.210 nan 0.000 0.485 158 I N 2.421 122.933 120.570 -0.096 0.000 4.057 158 I HA 0.594 4.764 4.170 0.000 0.000 0.334 158 I C 0.739 176.411 176.117 -0.742 0.000 1.308 158 I CA -0.113 61.055 61.300 -0.221 0.000 1.125 158 I CB 0.435 38.226 38.000 -0.349 0.000 1.034 158 I HN 0.493 nan 8.210 nan 0.000 0.401 159 G N 1.043 109.237 108.800 -1.011 0.000 2.441 159 G HA2 0.568 4.528 3.960 0.000 0.000 0.294 159 G HA3 0.568 4.528 3.960 0.000 0.000 0.294 159 G C -2.153 172.328 174.900 -0.698 0.000 1.393 159 G CA -0.565 43.717 45.100 -1.363 0.000 0.796 159 G HN 0.142 nan 8.290 nan 0.000 0.494 160 I N -0.447 119.885 120.570 -0.397 0.000 2.619 160 I HA 0.780 4.950 4.170 0.000 0.000 0.292 160 I C 0.109 176.231 176.117 0.009 0.000 1.100 160 I CA -1.047 60.216 61.300 -0.061 0.000 1.043 160 I CB 1.682 39.766 38.000 0.140 0.000 1.239 160 I HN 0.936 nan 8.210 nan 0.000 0.420 161 R N 5.265 125.791 120.500 0.043 0.000 2.207 161 R HA 0.530 4.870 4.340 0.000 0.000 0.334 161 R C -0.709 175.689 176.300 0.164 0.000 1.013 161 R CA -0.557 55.575 56.100 0.055 0.000 0.858 161 R CB 0.968 31.255 30.300 -0.021 0.000 1.094 161 R HN 0.650 nan 8.270 nan 0.000 0.457 162 E N 2.128 122.368 120.200 0.066 0.000 2.114 162 E HA 0.492 4.843 4.350 0.000 0.000 0.266 162 E C -0.298 176.313 176.600 0.017 0.000 0.896 162 E CA -0.188 56.275 56.400 0.104 0.000 0.750 162 E CB 1.751 31.601 29.700 0.250 0.000 1.121 162 E HN 0.680 nan 8.360 nan 0.000 0.413 163 A N 2.819 125.672 122.820 0.055 0.000 2.430 163 A HA 0.013 4.334 4.320 0.000 0.000 0.243 163 A C 1.645 179.221 177.584 -0.012 0.000 1.254 163 A CA 0.528 52.579 52.037 0.022 0.000 0.914 163 A CB -0.149 18.917 19.000 0.110 0.000 0.998 163 A HN 0.577 nan 8.150 nan 0.000 0.515 164 T N -3.445 111.115 114.554 0.009 0.000 2.881 164 T HA 0.152 4.502 4.350 0.000 0.000 0.270 164 T C 1.766 176.465 174.700 -0.002 0.000 1.068 164 T CA 1.502 63.604 62.100 0.005 0.000 1.131 164 T CB -0.528 68.357 68.868 0.027 0.000 0.871 164 T HN 1.631 nan 8.240 nan 0.000 0.479 165 G N 1.500 110.306 108.800 0.011 0.000 2.184 165 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 165 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 165 G C 0.093 175.018 174.900 0.041 0.000 0.975 165 G CA 0.149 45.255 45.100 0.011 0.000 0.642 165 G HN 0.809 nan 8.290 nan 0.000 0.536 166 N N 0.842 119.575 118.700 0.054 0.000 2.482 166 N HA 0.413 5.153 4.740 0.000 0.000 0.242 166 N C 1.609 177.158 175.510 0.066 0.000 1.100 166 N CA -0.283 52.795 53.050 0.047 0.000 0.946 166 N CB 0.235 38.742 38.487 0.034 0.000 1.227 166 N HN 0.287 nan 8.380 nan 0.000 0.508 167 L N 1.728 122.978 121.223 0.046 0.000 2.376 167 L HA -0.070 4.270 4.340 0.000 0.000 0.219 167 L C 2.136 178.980 176.870 -0.044 0.000 1.133 167 L CA 0.957 55.811 54.840 0.023 0.000 0.816 167 L CB -0.483 41.580 42.059 0.007 0.000 0.933 167 L HN 0.563 nan 8.230 nan 0.000 0.449 168 T N -3.351 111.187 114.554 -0.027 0.000 2.977 168 T HA -0.132 4.218 4.350 0.000 0.000 0.271 168 T C 1.955 176.629 174.700 -0.044 0.000 1.105 168 T CA 0.456 62.531 62.100 -0.042 0.000 1.116 168 T CB -0.205 68.647 68.868 -0.026 0.000 0.878 168 T HN 0.192 nan 8.240 nan 0.000 0.509 169 R N 0.780 121.268 120.500 -0.019 0.000 2.189 169 R HA 0.095 4.435 4.340 0.000 0.000 0.223 169 R C 2.401 178.673 176.300 -0.047 0.000 1.092 169 R CA 0.596 56.697 56.100 0.002 0.000 0.989 169 R CB -1.077 29.263 30.300 0.066 0.000 0.876 169 R HN 0.417 nan 8.270 nan 0.000 0.457 170 V N 2.053 121.867 119.914 -0.167 0.000 2.233 170 V HA -0.261 3.859 4.120 0.000 0.000 0.247 170 V C 1.982 177.968 176.094 -0.181 0.000 1.050 170 V CA 1.888 63.992 62.300 -0.328 0.000 1.010 170 V CB -0.433 31.022 31.823 -0.613 0.000 0.637 170 V HN 0.356 nan 8.190 nan 0.000 0.444 171 N N -0.585 118.027 118.700 -0.147 0.000 2.354 171 N HA -0.102 4.638 4.740 0.000 0.000 0.179 171 N C 1.928 177.405 175.510 -0.055 0.000 1.021 171 N CA 0.772 53.765 53.050 -0.094 0.000 0.887 171 N CB -0.070 38.361 38.487 -0.092 0.000 0.974 171 N HN 0.600 nan 8.380 nan 0.000 0.437 172 Q N 0.720 120.493 119.800 -0.046 0.000 2.096 172 Q HA -0.071 4.269 4.340 0.000 0.000 0.204 172 Q C 1.995 177.985 176.000 -0.017 0.000 0.982 172 Q CA 1.132 56.919 55.803 -0.026 0.000 0.850 172 Q CB -0.026 28.702 28.738 -0.017 0.000 0.901 172 Q HN 0.385 nan 8.270 nan 0.000 0.422 173 I N 0.376 120.944 120.570 -0.004 0.000 2.233 173 I HA -0.240 3.930 4.170 0.000 0.000 0.243 173 I C 2.456 178.582 176.117 0.015 0.000 1.093 173 I CA 0.926 62.238 61.300 0.020 0.000 1.380 173 I CB -0.193 37.859 38.000 0.087 0.000 1.067 173 I HN 0.104 nan 8.210 nan 0.000 0.413 174 K N 0.881 121.291 120.400 0.016 0.000 2.063 174 K HA -0.221 4.100 4.320 0.000 0.000 0.208 174 K C 1.984 178.588 176.600 0.006 0.000 1.048 174 K CA 1.458 57.762 56.287 0.029 0.000 0.928 174 K CB 0.035 32.534 32.500 -0.002 0.000 0.713 174 K HN 0.208 nan 8.250 nan 0.000 0.442 175 E N 0.510 120.701 120.200 -0.014 0.000 2.209 175 E HA -0.181 4.169 4.350 0.000 0.000 0.196 175 E C 1.822 178.404 176.600 -0.029 0.000 0.993 175 E CA 0.961 57.350 56.400 -0.020 0.000 0.819 175 E CB -0.005 29.681 29.700 -0.023 0.000 0.745 175 E HN 0.424 nan 8.360 nan 0.000 0.477 176 L N 0.458 121.656 121.223 -0.042 0.000 2.567 176 L HA 0.084 4.425 4.340 0.000 0.000 0.225 176 L C 0.840 177.646 176.870 -0.106 0.000 1.119 176 L CA -0.166 54.634 54.840 -0.067 0.000 0.871 176 L CB 0.392 42.408 42.059 -0.070 0.000 1.036 176 L HN -0.100 nan 8.230 nan 0.000 0.459 177 V N -4.976 114.876 119.914 -0.103 0.000 3.141 177 V HA 0.620 4.740 4.120 0.000 0.000 0.312 177 V C 0.176 176.240 176.094 -0.051 0.000 1.157 177 V CA -0.917 61.283 62.300 -0.166 0.000 1.041 177 V CB 1.656 33.257 31.823 -0.369 0.000 1.071 177 V HN 0.070 nan 8.190 nan 0.000 0.441 178 S N 0.212 115.893 115.700 -0.032 0.000 2.584 178 S HA 0.123 4.593 4.470 0.000 0.000 0.270 178 S C 0.655 175.310 174.600 0.090 0.000 1.346 178 S CA 0.442 58.661 58.200 0.032 0.000 1.018 178 S CB 0.646 63.867 63.200 0.036 0.000 0.899 178 S HN 0.851 nan 8.310 nan 0.000 0.542 179 D N 1.099 121.544 120.400 0.075 0.000 2.263 179 D HA -0.083 4.557 4.640 0.000 0.000 0.208 179 D C 0.862 177.214 176.300 0.088 0.000 0.971 179 D CA 1.508 55.563 54.000 0.092 0.000 0.867 179 D CB -0.273 40.568 40.800 0.067 0.000 0.929 179 D HN 0.884 nan 8.370 nan 0.000 0.492 180 D N -1.050 119.395 120.400 0.075 0.000 2.328 180 D HA -0.054 4.586 4.640 0.000 0.000 0.221 180 D C 0.327 176.654 176.300 0.046 0.000 1.072 180 D CA -0.431 53.587 54.000 0.030 0.000 0.850 180 D CB -0.594 40.217 40.800 0.018 0.000 0.922 180 D HN -0.008 nan 8.370 nan 0.000 0.516 181 F N 1.551 121.477 119.950 -0.040 0.000 2.504 181 F HA 0.245 4.772 4.527 0.000 0.000 0.369 181 F C 0.003 175.785 175.800 -0.029 0.000 1.082 181 F CA -0.781 57.199 58.000 -0.034 0.000 1.216 181 F CB 0.792 39.791 39.000 -0.001 0.000 1.108 181 F HN -0.258 nan 8.300 nan 0.000 0.554 182 V N 7.724 127.368 119.914 -0.451 0.000 2.461 182 V HA 0.227 4.348 4.120 0.000 0.000 0.275 182 V C -0.068 175.982 176.094 -0.074 0.000 1.047 182 V CA -0.631 61.507 62.300 -0.271 0.000 0.955 182 V CB 1.041 32.699 31.823 -0.275 0.000 0.988 182 V HN 0.513 nan 8.190 nan 0.000 0.471 183 L N 6.768 128.227 121.223 0.393 0.000 2.305 183 L HA 0.659 5.000 4.340 0.000 0.000 0.284 183 L C -0.626 176.508 176.870 0.440 0.000 1.013 183 L CA -0.274 54.780 54.840 0.357 0.000 0.819 183 L CB 1.115 43.359 42.059 0.308 0.000 1.227 183 L HN 0.387 nan 8.230 nan 0.000 0.417 184 L N 1.903 123.283 121.223 0.262 0.000 2.362 184 L HA 0.520 4.860 4.340 0.000 0.000 0.271 184 L C 0.226 176.810 176.870 -0.475 0.000 1.002 184 L CA -0.509 54.344 54.840 0.022 0.000 0.818 184 L CB 2.174 44.217 42.059 -0.027 0.000 1.298 184 L HN 0.607 nan 8.230 nan 0.000 0.420 185 S N 0.741 115.889 115.700 -0.919 0.000 2.565 185 S HA 0.432 4.902 4.470 0.000 0.000 0.276 185 S C 0.741 175.060 174.600 -0.468 0.000 1.326 185 S CA -0.014 57.479 58.200 -1.178 0.000 1.045 185 S CB 1.122 63.698 63.200 -1.041 0.000 0.918 185 S HN 0.811 nan 8.310 nan 0.000 0.505 186 G N 2.332 110.945 108.800 -0.312 0.000 3.690 186 G HA2 0.267 4.227 3.960 0.000 0.000 0.283 186 G HA3 0.267 4.227 3.960 0.000 0.000 0.283 186 G C -0.595 174.250 174.900 -0.091 0.000 1.057 186 G CA -0.360 44.678 45.100 -0.103 0.000 0.821 186 G HN 0.702 nan 8.290 nan 0.000 0.526 187 D N -0.404 119.889 120.400 -0.178 0.000 2.358 187 D HA 0.216 4.856 4.640 0.000 0.000 0.253 187 D C 0.744 176.924 176.300 -0.201 0.000 1.288 187 D CA -0.524 53.372 54.000 -0.174 0.000 0.950 187 D CB 1.055 41.763 40.800 -0.153 0.000 1.197 187 D HN -0.137 nan 8.370 nan 0.000 0.550 188 D N 2.465 122.755 120.400 -0.184 0.000 2.133 188 D HA -0.232 4.408 4.640 0.000 0.000 0.192 188 D C 1.731 177.702 176.300 -0.548 0.000 1.001 188 D CA 1.456 55.264 54.000 -0.321 0.000 0.844 188 D CB 0.181 40.912 40.800 -0.114 0.000 0.944 188 D HN 0.550 nan 8.370 nan 0.000 0.447 189 A N 0.549 123.198 122.820 -0.286 0.000 2.067 189 A HA -0.097 4.223 4.320 0.000 0.000 0.219 189 A C 2.101 179.631 177.584 -0.090 0.000 1.158 189 A CA 1.770 53.727 52.037 -0.134 0.000 0.661 189 A CB -0.079 18.913 19.000 -0.014 0.000 0.801 189 A HN 0.302 nan 8.150 nan 0.000 0.452 190 S N -1.827 113.812 115.700 -0.102 0.000 2.578 190 S HA 0.539 5.009 4.470 0.000 0.000 0.231 190 S C 1.544 176.145 174.600 0.002 0.000 0.994 190 S CA 0.550 58.734 58.200 -0.027 0.000 0.956 190 S CB 0.226 63.426 63.200 0.001 0.000 0.870 190 S HN 0.649 nan 8.310 nan 0.000 0.494 191 A N 2.045 124.818 122.820 -0.079 0.000 1.930 191 A HA 0.102 4.423 4.320 0.000 0.000 0.217 191 A C 2.053 179.676 177.584 0.066 0.000 1.175 191 A CA 1.389 53.393 52.037 -0.054 0.000 0.627 191 A CB -0.708 18.205 19.000 -0.144 0.000 0.815 191 A HN 0.516 nan 8.150 nan 0.000 0.443 192 L N 0.229 121.484 121.223 0.052 0.000 2.056 192 L HA -0.141 4.199 4.340 0.000 0.000 0.207 192 L C 1.587 178.501 176.870 0.072 0.000 1.078 192 L CA 2.428 57.327 54.840 0.099 0.000 0.749 192 L CB -0.744 41.386 42.059 0.118 0.000 0.901 192 L HN 0.334 nan 8.230 nan 0.000 0.433 193 D N -0.806 119.623 120.400 0.048 0.000 2.158 193 D HA -0.281 4.359 4.640 0.000 0.000 0.197 193 D C 2.054 178.361 176.300 0.012 0.000 0.995 193 D CA 1.708 55.708 54.000 0.000 0.000 0.846 193 D CB -0.381 40.425 40.800 0.010 0.000 0.941 193 D HN 0.445 nan 8.370 nan 0.000 0.456 194 F N 0.692 120.601 119.950 -0.069 0.000 2.102 194 F HA -0.137 4.390 4.527 0.000 0.000 0.298 194 F C 2.459 178.213 175.800 -0.077 0.000 1.105 194 F CA 1.218 59.179 58.000 -0.065 0.000 1.239 194 F CB -0.075 38.899 39.000 -0.043 0.000 0.991 194 F HN -0.168 nan 8.300 nan 0.000 0.474 195 M N -0.271 119.471 119.600 0.237 0.000 2.175 195 M HA -0.236 4.244 4.480 0.000 0.000 0.264 195 M C 2.308 178.602 176.300 -0.009 0.000 1.063 195 M CA 1.729 57.113 55.300 0.139 0.000 1.119 195 M CB -0.599 32.125 32.600 0.207 0.000 1.377 195 M HN 0.264 nan 8.290 nan 0.000 0.415 196 Q N 0.850 120.550 119.800 -0.166 0.000 2.181 196 Q HA -0.139 4.202 4.340 0.000 0.000 0.205 196 Q C 1.676 177.399 176.000 -0.461 0.000 0.980 196 Q CA 1.170 56.576 55.803 -0.662 0.000 0.862 196 Q CB -0.024 28.233 28.738 -0.802 0.000 0.905 196 Q HN 0.532 nan 8.270 nan 0.000 0.429 197 L N -1.674 119.370 121.223 -0.299 0.000 2.554 197 L HA 0.152 4.492 4.340 0.000 0.000 0.226 197 L C 1.196 177.915 176.870 -0.250 0.000 1.137 197 L CA 0.663 55.345 54.840 -0.264 0.000 0.863 197 L CB 0.373 42.272 42.059 -0.266 0.000 0.985 197 L HN 0.534 nan 8.230 nan 0.000 0.451 198 G N -1.169 107.480 108.800 -0.251 0.000 2.613 198 G HA2 -0.148 3.812 3.960 0.000 0.000 0.199 198 G HA3 -0.148 3.812 3.960 0.000 0.000 0.199 198 G C 0.575 175.232 174.900 -0.405 0.000 0.991 198 G CA -0.407 44.540 45.100 -0.255 0.000 0.756 198 G HN 0.388 nan 8.290 nan 0.000 0.515 199 G N -0.713 107.866 108.800 -0.368 0.000 2.614 199 G HA2 0.432 4.392 3.960 0.000 0.000 0.239 199 G HA3 0.432 4.392 3.960 0.000 0.000 0.239 199 G C 0.320 175.103 174.900 -0.196 0.000 1.240 199 G CA 0.336 45.322 45.100 -0.189 0.000 0.842 199 G HN 0.442 nan 8.290 nan 0.000 0.584 200 H N -0.550 118.644 119.070 0.205 0.000 2.874 200 H HA 0.407 4.963 4.556 0.000 0.000 0.264 200 H C 1.221 176.619 175.328 0.116 0.000 1.007 200 H CA 0.582 56.708 56.048 0.130 0.000 1.207 200 H CB 1.122 30.940 29.762 0.093 0.000 1.487 200 H HN 0.852 nan 8.280 nan 0.000 0.505 201 G N -0.398 108.532 108.800 0.217 0.000 2.341 201 G HA2 0.354 4.314 3.960 0.000 0.000 0.299 201 G HA3 0.354 4.314 3.960 0.000 0.000 0.299 201 G C -1.975 172.945 174.900 0.034 0.000 1.274 201 G CA -0.073 45.099 45.100 0.120 0.000 0.853 201 G HN 0.119 nan 8.290 nan 0.000 0.493 202 V N -0.148 119.757 119.914 -0.014 0.000 2.888 202 V HA 0.718 4.838 4.120 0.000 0.000 0.309 202 V C -1.063 174.985 176.094 -0.076 0.000 1.114 202 V CA -0.957 61.289 62.300 -0.090 0.000 0.940 202 V CB 1.744 33.517 31.823 -0.084 0.000 1.021 202 V HN 0.735 nan 8.190 nan 0.000 0.426 203 I N 5.491 125.993 120.570 -0.112 0.000 2.297 203 I HA 0.435 4.605 4.170 0.000 0.000 0.291 203 I C 0.203 176.276 176.117 -0.073 0.000 1.033 203 I CA 0.161 61.399 61.300 -0.104 0.000 1.253 203 I CB 1.494 39.398 38.000 -0.159 0.000 1.396 203 I HN 0.642 nan 8.210 nan 0.000 0.476 204 S N 4.631 120.310 115.700 -0.035 0.000 2.482 204 S HA 0.431 4.901 4.470 0.000 0.000 0.303 204 S C 0.700 175.334 174.600 0.056 0.000 1.091 204 S CA -0.681 57.530 58.200 0.020 0.000 1.057 204 S CB 1.891 65.115 63.200 0.040 0.000 1.031 204 S HN 0.362 nan 8.310 nan 0.000 0.485 205 V N 4.365 124.351 119.914 0.119 0.000 2.446 205 V HA -0.044 4.077 4.120 0.000 0.000 0.244 205 V C 2.489 178.654 176.094 0.120 0.000 1.039 205 V CA 2.025 64.393 62.300 0.114 0.000 1.045 205 V CB -1.067 30.845 31.823 0.149 0.000 0.681 205 V HN 0.957 nan 8.190 nan 0.000 0.459 206 T N 1.120 115.786 114.554 0.187 0.000 2.737 206 T HA -0.232 4.118 4.350 0.000 0.000 0.269 206 T C 2.025 176.829 174.700 0.173 0.000 1.040 206 T CA 1.670 63.891 62.100 0.203 0.000 1.142 206 T CB -0.481 68.595 68.868 0.346 0.000 0.861 206 T HN 0.552 nan 8.240 nan 0.000 0.456 207 A N 2.181 125.102 122.820 0.167 0.000 2.076 207 A HA -0.177 4.143 4.320 0.000 0.000 0.220 207 A C 2.203 179.964 177.584 0.296 0.000 1.160 207 A CA 1.249 53.397 52.037 0.184 0.000 0.653 207 A CB -0.631 18.446 19.000 0.128 0.000 0.801 207 A HN 0.480 nan 8.150 nan 0.000 0.455 208 N N -0.180 118.667 118.700 0.245 0.000 2.205 208 N HA -0.145 4.595 4.740 0.000 0.000 0.186 208 N C 1.475 177.149 175.510 0.274 0.000 1.015 208 N CA 2.148 55.376 53.050 0.297 0.000 0.862 208 N CB 0.001 38.578 38.487 0.151 0.000 0.986 208 N HN 0.640 nan 8.380 nan 0.000 0.429 209 V N -4.517 115.514 119.914 0.194 0.000 3.451 209 V HA 0.584 4.705 4.120 0.000 0.000 0.288 209 V C 0.630 176.821 176.094 0.162 0.000 1.502 209 V CA 0.159 62.523 62.300 0.107 0.000 1.026 209 V CB 0.556 32.392 31.823 0.021 0.000 0.840 209 V HN 0.062 nan 8.190 nan 0.000 0.437 210 A N 0.202 123.136 122.820 0.190 0.000 3.129 210 A HA 0.879 5.199 4.320 0.000 0.000 0.282 210 A C 1.443 179.102 177.584 0.125 0.000 0.948 210 A CA 0.482 52.608 52.037 0.149 0.000 1.027 210 A CB 0.325 19.383 19.000 0.096 0.000 1.123 210 A HN 0.777 nan 8.150 nan 0.000 0.485 211 A N 0.671 123.556 122.820 0.108 0.000 1.908 211 A HA -0.180 4.140 4.320 0.000 0.000 0.218 211 A C 2.116 179.665 177.584 -0.059 0.000 1.181 211 A CA 1.871 53.877 52.037 -0.051 0.000 0.627 211 A CB -0.364 18.352 19.000 -0.473 0.000 0.818 211 A HN 0.626 nan 8.150 nan 0.000 0.445 212 R N -0.674 119.788 120.500 -0.063 0.000 2.075 212 R HA -0.133 4.207 4.340 0.000 0.000 0.232 212 R C 1.481 177.783 176.300 0.003 0.000 1.126 212 R CA 1.617 57.691 56.100 -0.042 0.000 0.963 212 R CB -0.287 29.995 30.300 -0.029 0.000 0.858 212 R HN 0.429 nan 8.270 nan 0.000 0.435 213 D N 0.086 120.504 120.400 0.029 0.000 2.117 213 D HA -0.170 4.471 4.640 0.000 0.000 0.197 213 D C 1.893 178.229 176.300 0.060 0.000 0.987 213 D CA 1.114 55.141 54.000 0.044 0.000 0.829 213 D CB -0.008 40.823 40.800 0.052 0.000 0.961 213 D HN 0.214 nan 8.370 nan 0.000 0.460 214 M N 0.445 120.087 119.600 0.070 0.000 2.132 214 M HA -0.051 4.429 4.480 0.000 0.000 0.263 214 M C 2.305 178.641 176.300 0.060 0.000 1.065 214 M CA 0.757 56.109 55.300 0.087 0.000 1.122 214 M CB -1.028 31.632 32.600 0.101 0.000 1.365 214 M HN -0.048 nan 8.290 nan 0.000 0.411 215 A N -0.292 122.548 122.820 0.034 0.000 1.877 215 A HA -0.234 4.086 4.320 0.000 0.000 0.216 215 A C 2.102 179.701 177.584 0.024 0.000 1.186 215 A CA 2.047 54.095 52.037 0.018 0.000 0.620 215 A CB -0.786 18.210 19.000 -0.008 0.000 0.822 215 A HN 0.500 nan 8.150 nan 0.000 0.443 216 Q N -0.450 119.364 119.800 0.025 0.000 2.084 216 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 216 Q C 2.046 178.073 176.000 0.045 0.000 0.978 216 Q CA 2.296 58.116 55.803 0.028 0.000 0.844 216 Q CB -0.414 28.338 28.738 0.024 0.000 0.898 216 Q HN 0.674 nan 8.270 nan 0.000 0.426 217 M N -1.008 118.628 119.600 0.061 0.000 2.117 217 M HA -0.179 4.301 4.480 0.000 0.000 0.262 217 M C 1.833 178.183 176.300 0.084 0.000 1.065 217 M CA 1.778 57.127 55.300 0.083 0.000 1.114 217 M CB -0.214 32.450 32.600 0.107 0.000 1.361 217 M HN 0.423 nan 8.290 nan 0.000 0.408 218 C N 0.488 119.832 119.300 0.074 0.000 2.435 218 C HA -0.111 4.349 4.460 0.000 0.000 0.279 218 C C 2.695 177.718 174.990 0.055 0.000 1.321 218 C CA 1.176 60.238 59.018 0.074 0.000 1.752 218 C CB -1.063 26.714 27.740 0.062 0.000 1.959 218 C HN 0.606 nan 8.230 nan 0.000 0.500 219 K N 0.707 121.130 120.400 0.039 0.000 2.062 219 K HA -0.050 4.270 4.320 0.000 0.000 0.205 219 K C 1.902 178.508 176.600 0.010 0.000 1.051 219 K CA 1.114 57.414 56.287 0.023 0.000 0.941 219 K CB -0.184 32.328 32.500 0.021 0.000 0.719 219 K HN 0.426 nan 8.250 nan 0.000 0.440 220 L N 0.734 121.974 121.223 0.028 0.000 2.017 220 L HA -0.178 4.162 4.340 0.000 0.000 0.208 220 L C 2.674 179.473 176.870 -0.118 0.000 1.073 220 L CA 1.369 56.221 54.840 0.020 0.000 0.745 220 L CB -0.634 41.462 42.059 0.062 0.000 0.894 220 L HN 0.274 nan 8.230 nan 0.000 0.432 221 A N 0.195 122.997 122.820 -0.030 0.000 1.883 221 A HA -0.243 4.077 4.320 0.000 0.000 0.217 221 A C 2.539 180.068 177.584 -0.091 0.000 1.186 221 A CA 2.019 54.058 52.037 0.004 0.000 0.624 221 A CB -0.919 18.228 19.000 0.246 0.000 0.822 221 A HN 0.414 nan 8.150 nan 0.000 0.444 222 A N -0.391 122.414 122.820 -0.024 0.000 1.978 222 A HA -0.178 4.142 4.320 0.000 0.000 0.220 222 A C 1.800 179.303 177.584 -0.134 0.000 1.170 222 A CA 1.733 53.757 52.037 -0.022 0.000 0.636 222 A CB -0.488 18.524 19.000 0.020 0.000 0.810 222 A HN 0.670 nan 8.150 nan 0.000 0.448 223 E N -1.766 118.280 120.200 -0.256 0.000 2.502 223 E HA 0.273 4.623 4.350 0.000 0.000 0.194 223 E C 1.112 177.248 176.600 -0.772 0.000 1.062 223 E CA 0.303 56.445 56.400 -0.430 0.000 0.867 223 E CB -0.054 29.407 29.700 -0.398 0.000 0.888 223 E HN 0.741 nan 8.360 nan 0.000 0.510 224 G N 1.545 109.837 108.800 -0.846 0.000 2.141 224 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 224 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 224 G C -0.181 174.013 174.900 -1.177 0.000 0.982 224 G CA -0.006 44.400 45.100 -1.157 0.000 0.662 224 G HN 0.497 nan 8.290 nan 0.000 0.527 225 H N -0.235 118.414 119.070 -0.701 0.000 2.680 225 H HA 0.468 5.024 4.556 0.000 0.000 0.224 225 H C 1.282 176.443 175.328 -0.279 0.000 1.866 225 H CA -0.699 55.134 56.048 -0.358 0.000 1.302 225 H CB -0.222 29.428 29.762 -0.188 0.000 1.709 225 H HN 0.363 nan 8.280 nan 0.000 0.537 226 F N 0.483 120.493 119.950 0.100 0.000 2.259 226 F HA -0.118 4.410 4.527 0.000 0.000 0.298 226 F C 2.495 178.336 175.800 0.069 0.000 1.088 226 F CA 0.541 58.581 58.000 0.067 0.000 1.358 226 F CB 0.041 39.065 39.000 0.039 0.000 1.040 226 F HN 0.524 nan 8.300 nan 0.000 0.505 227 A N 0.494 123.443 122.820 0.215 0.000 1.858 227 A HA -0.196 4.124 4.320 0.000 0.000 0.216 227 A C 1.969 179.616 177.584 0.105 0.000 1.190 227 A CA 1.833 53.954 52.037 0.140 0.000 0.617 227 A CB -0.744 18.319 19.000 0.104 0.000 0.827 227 A HN 0.303 nan 8.150 nan 0.000 0.443 228 E N 0.204 120.455 120.200 0.084 0.000 2.118 228 E HA -0.088 4.262 4.350 0.000 0.000 0.195 228 E C 2.147 178.794 176.600 0.078 0.000 0.992 228 E CA 1.431 57.865 56.400 0.058 0.000 0.804 228 E CB -0.444 29.271 29.700 0.024 0.000 0.741 228 E HN 0.599 nan 8.360 nan 0.000 0.458 229 A N 0.526 123.411 122.820 0.108 0.000 1.930 229 A HA -0.136 4.185 4.320 0.000 0.000 0.217 229 A C 2.107 179.770 177.584 0.131 0.000 1.175 229 A CA 1.451 53.562 52.037 0.123 0.000 0.627 229 A CB -0.341 18.755 19.000 0.161 0.000 0.815 229 A HN 0.072 nan 8.150 nan 0.000 0.443 230 R N -0.601 119.983 120.500 0.140 0.000 2.120 230 R HA -0.065 4.275 4.340 0.000 0.000 0.234 230 R C 1.925 178.286 176.300 0.102 0.000 1.123 230 R CA 1.315 57.491 56.100 0.125 0.000 0.975 230 R CB -0.348 30.025 30.300 0.121 0.000 0.866 230 R HN 0.353 nan 8.270 nan 0.000 0.446 231 V N 0.936 120.901 119.914 0.086 0.000 2.287 231 V HA -0.286 3.834 4.120 0.000 0.000 0.248 231 V C 2.153 178.289 176.094 0.070 0.000 1.053 231 V CA 1.960 64.301 62.300 0.068 0.000 1.027 231 V CB -0.338 31.515 31.823 0.049 0.000 0.646 231 V HN 0.320 nan 8.190 nan 0.000 0.447 232 I N 0.182 120.796 120.570 0.073 0.000 2.226 232 I HA -0.263 3.907 4.170 0.000 0.000 0.245 232 I C 2.460 178.632 176.117 0.091 0.000 1.100 232 I CA 1.876 63.220 61.300 0.073 0.000 1.374 232 I CB -0.634 37.410 38.000 0.073 0.000 1.057 232 I HN 0.412 nan 8.210 nan 0.000 0.413 233 N N 0.486 119.258 118.700 0.120 0.000 2.149 233 N HA -0.227 4.513 4.740 0.000 0.000 0.188 233 N C 1.953 177.535 175.510 0.120 0.000 1.019 233 N CA 1.135 54.280 53.050 0.158 0.000 0.857 233 N CB 0.117 38.712 38.487 0.181 0.000 0.997 233 N HN 0.355 nan 8.380 nan 0.000 0.426 234 Q N 0.857 120.722 119.800 0.109 0.000 2.084 234 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 234 Q C 2.075 178.167 176.000 0.153 0.000 0.978 234 Q CA 1.354 57.225 55.803 0.113 0.000 0.844 234 Q CB -0.302 28.502 28.738 0.109 0.000 0.898 234 Q HN 0.609 nan 8.270 nan 0.000 0.426 235 R N -0.133 120.454 120.500 0.146 0.000 2.189 235 R HA 0.014 4.354 4.340 0.000 0.000 0.218 235 R C 1.919 178.310 176.300 0.152 0.000 1.074 235 R CA 0.750 56.975 56.100 0.209 0.000 0.991 235 R CB -0.304 30.037 30.300 0.068 0.000 0.883 235 R HN 0.166 nan 8.270 nan 0.000 0.457 236 L N 0.116 121.336 121.223 -0.005 0.000 2.492 236 L HA 0.096 4.436 4.340 0.000 0.000 0.223 236 L C 2.213 178.823 176.870 -0.433 0.000 1.132 236 L CA 0.039 54.742 54.840 -0.228 0.000 0.850 236 L CB -0.199 41.660 42.059 -0.334 0.000 0.966 236 L HN 0.234 nan 8.230 nan 0.000 0.454 237 M N 1.133 120.618 119.600 -0.193 0.000 2.117 237 M HA -0.062 4.418 4.480 0.000 0.000 0.262 237 M C -0.735 175.519 176.300 -0.077 0.000 1.065 237 M CA 1.963 57.218 55.300 -0.075 0.000 1.114 237 M CB -1.122 31.501 32.600 0.038 0.000 1.361 237 M HN -0.087 nan 8.290 nan 0.000 0.408 238 P HA -0.139 nan 4.420 nan 0.000 0.215 238 P C 1.793 179.072 177.300 -0.035 0.000 1.153 238 P CA 1.329 64.349 63.100 -0.133 0.000 0.853 238 P CB -0.194 31.340 31.700 -0.277 0.000 0.788 239 L N -1.614 119.575 121.223 -0.056 0.000 2.012 239 L HA -0.238 4.102 4.340 0.000 0.000 0.210 239 L C 2.620 179.560 176.870 0.115 0.000 1.073 239 L CA 1.556 56.396 54.840 0.001 0.000 0.748 239 L CB -1.085 40.953 42.059 -0.034 0.000 0.891 239 L HN 0.145 nan 8.230 nan 0.000 0.431 240 H N -0.047 119.099 119.070 0.126 0.000 2.390 240 H HA -0.145 4.412 4.556 0.000 0.000 0.298 240 H C 2.120 177.600 175.328 0.252 0.000 1.106 240 H CA 1.396 57.555 56.048 0.184 0.000 1.297 240 H CB -0.340 29.489 29.762 0.111 0.000 1.375 240 H HN 0.409 nan 8.280 nan 0.000 0.509 241 N N 0.429 119.297 118.700 0.281 0.000 2.197 241 N HA -0.074 4.666 4.740 0.000 0.000 0.184 241 N C 1.693 177.360 175.510 0.262 0.000 1.030 241 N CA 0.590 53.779 53.050 0.232 0.000 0.851 241 N CB 0.136 38.693 38.487 0.116 0.000 1.003 241 N HN 0.193 nan 8.380 nan 0.000 0.430 242 K N 1.333 121.828 120.400 0.159 0.000 2.432 242 K HA 0.150 4.470 4.320 0.000 0.000 0.196 242 K C 1.797 178.431 176.600 0.057 0.000 1.038 242 K CA 0.052 56.397 56.287 0.098 0.000 0.986 242 K CB -0.307 32.222 32.500 0.048 0.000 0.782 242 K HN 0.242 nan 8.250 nan 0.000 0.485 243 L N -0.110 121.131 121.223 0.030 0.000 2.549 243 L HA -0.047 4.294 4.340 0.000 0.000 0.229 243 L C 0.634 177.166 176.870 -0.564 0.000 1.158 243 L CA 0.780 55.468 54.840 -0.254 0.000 0.842 243 L CB -0.280 41.572 42.059 -0.345 0.000 0.952 243 L HN 0.016 nan 8.230 nan 0.000 0.452 244 F N -3.262 116.717 119.950 0.048 0.000 2.735 244 F HA 0.139 4.666 4.527 0.000 0.000 0.308 244 F C 1.482 177.295 175.800 0.022 0.000 1.112 244 F CA -0.118 57.903 58.000 0.036 0.000 1.235 244 F CB 0.018 39.040 39.000 0.037 0.000 1.027 244 F HN -0.290 nan 8.300 nan 0.000 0.528 245 V N 0.046 120.025 119.914 0.109 0.000 2.490 245 V HA -0.113 4.007 4.120 0.000 0.000 0.250 245 V C 0.758 176.874 176.094 0.037 0.000 1.061 245 V CA 1.924 64.261 62.300 0.062 0.000 1.064 245 V CB -0.072 31.762 31.823 0.019 0.000 0.670 245 V HN 0.288 nan 8.190 nan 0.000 0.461 246 E N -0.819 119.393 120.200 0.020 0.000 2.392 246 E HA 0.399 4.749 4.350 0.000 0.000 0.269 246 E C -2.741 173.874 176.600 0.026 0.000 0.924 246 E CA -2.465 53.943 56.400 0.013 0.000 0.784 246 E CB 1.774 31.462 29.700 -0.021 0.000 1.292 246 E HN 0.024 nan 8.360 nan 0.000 0.447 247 P HA -0.146 nan 4.420 nan 0.000 0.258 247 P C -0.645 176.671 177.300 0.026 0.000 1.172 247 P CA 0.451 63.585 63.100 0.056 0.000 0.762 247 P CB 0.176 31.901 31.700 0.042 0.000 0.764 248 N N 5.510 124.236 118.700 0.042 0.000 2.412 248 N HA -0.027 4.713 4.740 0.000 0.000 0.258 248 N C -1.548 173.969 175.510 0.013 0.000 1.236 248 N CA -0.829 52.200 53.050 -0.035 0.000 0.882 248 N CB 0.533 39.028 38.487 0.013 0.000 1.066 248 N HN 0.256 nan 8.380 nan 0.000 0.465 249 P HA 0.186 nan 4.420 nan 0.000 0.254 249 P C 1.134 178.420 177.300 -0.022 0.000 1.620 249 P CA -0.050 63.028 63.100 -0.036 0.000 1.050 249 P CB 0.145 31.837 31.700 -0.014 0.000 1.539 250 I N 1.374 121.935 120.570 -0.015 0.000 2.099 250 I HA -0.150 4.020 4.170 0.000 0.000 0.239 250 I C -0.541 175.598 176.117 0.038 0.000 1.066 250 I CA 1.691 62.998 61.300 0.012 0.000 1.324 250 I CB -1.963 36.038 38.000 0.001 0.000 1.037 250 I HN 0.045 nan 8.210 nan 0.000 0.401 251 P HA -0.141 nan 4.420 nan 0.000 0.217 251 P C 1.937 179.296 177.300 0.097 0.000 1.150 251 P CA 1.108 64.234 63.100 0.044 0.000 0.832 251 P CB 0.037 31.709 31.700 -0.046 0.000 0.787 252 V N -0.303 119.608 119.914 -0.005 0.000 2.591 252 V HA -0.158 3.962 4.120 0.000 0.000 0.249 252 V C 2.121 178.226 176.094 0.018 0.000 1.053 252 V CA 1.733 64.029 62.300 -0.006 0.000 1.068 252 V CB -0.748 31.038 31.823 -0.063 0.000 0.689 252 V HN 0.016 nan 8.190 nan 0.000 0.462 253 K N -1.265 119.156 120.400 0.034 0.000 2.057 253 K HA -0.233 4.087 4.320 0.000 0.000 0.206 253 K C 1.854 178.474 176.600 0.034 0.000 1.050 253 K CA 2.028 58.331 56.287 0.026 0.000 0.935 253 K CB -0.355 32.167 32.500 0.037 0.000 0.715 253 K HN 0.685 nan 8.250 nan 0.000 0.439 254 W N 1.477 122.751 121.300 -0.043 0.000 2.358 254 W HA -0.226 4.434 4.660 0.001 0.000 0.303 254 W C 2.077 178.571 176.519 -0.041 0.000 1.208 254 W CA 2.167 59.489 57.345 -0.038 0.000 1.274 254 W CB -0.296 29.143 29.460 -0.036 0.000 1.138 254 W HN 0.078 nan 8.180 nan 0.000 0.515 255 A N -0.495 122.299 122.820 -0.043 0.000 1.902 255 A HA -0.234 4.086 4.320 0.000 0.000 0.217 255 A C 1.989 179.397 177.584 -0.293 0.000 1.181 255 A CA 1.897 53.806 52.037 -0.213 0.000 0.623 255 A CB -1.513 17.491 19.000 0.008 0.000 0.818 255 A HN 0.405 nan 8.150 nan 0.000 0.443 256 C N -0.579 118.605 119.300 -0.193 0.000 2.413 256 C HA -0.090 4.370 4.460 0.000 0.000 0.277 256 C C 2.714 177.548 174.990 -0.259 0.000 1.265 256 C CA 1.366 60.266 59.018 -0.198 0.000 1.752 256 C CB -0.905 26.764 27.740 -0.118 0.000 1.998 256 C HN 0.675 nan 8.230 nan 0.000 0.489 257 K N 0.923 121.137 120.400 -0.310 0.000 2.057 257 K HA -0.188 4.132 4.320 0.000 0.000 0.206 257 K C 1.990 178.332 176.600 -0.430 0.000 1.050 257 K CA 1.754 57.842 56.287 -0.331 0.000 0.935 257 K CB -0.244 32.069 32.500 -0.312 0.000 0.715 257 K HN 0.403 nan 8.250 nan 0.000 0.439 258 E N 0.974 120.757 120.200 -0.694 0.000 2.110 258 E HA -0.134 4.216 4.350 0.000 0.000 0.193 258 E C 1.897 178.278 176.600 -0.365 0.000 0.988 258 E CA 1.145 57.159 56.400 -0.642 0.000 0.804 258 E CB -0.133 28.949 29.700 -1.029 0.000 0.745 258 E HN 0.337 nan 8.360 nan 0.000 0.458 259 L N -1.342 119.685 121.223 -0.326 0.000 2.376 259 L HA 0.114 4.454 4.340 0.000 0.000 0.219 259 L C 1.614 178.351 176.870 -0.221 0.000 1.133 259 L CA 0.589 55.282 54.840 -0.244 0.000 0.816 259 L CB -0.238 41.672 42.059 -0.249 0.000 0.933 259 L HN 0.476 nan 8.230 nan 0.000 0.449 260 G N -0.342 108.324 108.800 -0.222 0.000 2.141 260 G HA2 -0.279 3.681 3.960 0.000 0.000 0.242 260 G HA3 -0.279 3.681 3.960 0.000 0.000 0.242 260 G C 0.776 175.569 174.900 -0.178 0.000 0.982 260 G CA 0.276 45.270 45.100 -0.177 0.000 0.662 260 G HN 0.293 nan 8.290 nan 0.000 0.527 261 L N -0.264 120.827 121.223 -0.219 0.000 2.217 261 L HA 0.270 4.610 4.340 0.000 0.000 0.211 261 L C 1.576 178.362 176.870 -0.141 0.000 1.107 261 L CA 1.481 56.188 54.840 -0.221 0.000 0.783 261 L CB -0.066 41.807 42.059 -0.310 0.000 0.919 261 L HN 0.548 nan 8.230 nan 0.000 0.442 262 V N -5.740 114.097 119.914 -0.128 0.000 3.040 262 V HA 0.705 4.825 4.120 0.000 0.000 0.312 262 V C 0.563 176.605 176.094 -0.086 0.000 1.115 262 V CA -0.373 61.875 62.300 -0.087 0.000 0.998 262 V CB 1.571 33.352 31.823 -0.070 0.000 1.042 262 V HN -0.101 nan 8.190 nan 0.000 0.433 263 A N 1.885 124.669 122.820 -0.060 0.000 1.970 263 A HA 0.399 4.719 4.320 0.000 0.000 0.216 263 A C 1.277 178.832 177.584 -0.048 0.000 1.170 263 A CA 1.499 53.505 52.037 -0.052 0.000 0.645 263 A CB -0.408 18.571 19.000 -0.035 0.000 0.816 263 A HN 1.763 nan 8.150 nan 0.000 0.447 264 T N -2.565 111.966 114.554 -0.039 0.000 2.883 264 T HA 0.446 4.796 4.350 0.000 0.000 0.301 264 T C -0.852 173.837 174.700 -0.017 0.000 1.158 264 T CA 0.029 62.115 62.100 -0.023 0.000 1.007 264 T CB 1.884 70.749 68.868 -0.004 0.000 1.186 264 T HN 0.140 nan 8.240 nan 0.000 0.499 265 D N 0.552 120.957 120.400 0.010 0.000 2.427 265 D HA 0.140 4.780 4.640 0.000 0.000 0.224 265 D C 0.171 176.503 176.300 0.052 0.000 1.157 265 D CA -0.288 53.736 54.000 0.039 0.000 0.828 265 D CB -0.537 40.328 40.800 0.108 0.000 0.974 265 D HN 0.536 nan 8.370 nan 0.000 0.498 266 T N 1.089 115.663 114.554 0.033 0.000 2.934 266 T HA 0.261 4.611 4.350 0.000 0.000 0.306 266 T C 0.407 175.121 174.700 0.023 0.000 1.042 266 T CA 0.173 62.290 62.100 0.028 0.000 1.145 266 T CB 0.668 69.548 68.868 0.019 0.000 0.982 266 T HN 0.098 nan 8.240 nan 0.000 0.544 267 L N 2.245 123.482 121.223 0.023 0.000 2.235 267 L HA 0.644 4.984 4.340 0.000 0.000 0.260 267 L C 0.477 177.356 176.870 0.015 0.000 1.025 267 L CA -1.214 53.636 54.840 0.018 0.000 0.836 267 L CB 1.322 43.392 42.059 0.019 0.000 1.395 267 L HN 0.404 nan 8.230 nan 0.000 0.443 268 R N 0.249 120.757 120.500 0.012 0.000 2.532 268 R HA 0.586 4.926 4.340 0.000 0.000 0.295 268 R C -1.077 175.229 176.300 0.010 0.000 0.968 268 R CA -0.909 55.198 56.100 0.012 0.000 0.916 268 R CB 1.212 31.519 30.300 0.012 0.000 1.124 268 R HN 0.402 nan 8.270 nan 0.000 0.463 269 L N 4.201 125.429 121.223 0.009 0.000 2.559 269 L HA 0.021 4.361 4.340 0.000 0.000 0.282 269 L C -1.041 175.833 176.870 0.007 0.000 1.232 269 L CA -0.726 54.118 54.840 0.008 0.000 0.885 269 L CB 0.355 42.418 42.059 0.007 0.000 1.131 269 L HN 0.495 nan 8.230 nan 0.000 0.498 270 P HA 0.080 nan 4.420 nan 0.000 0.256 270 P C -0.197 177.108 177.300 0.009 0.000 1.384 270 P CA -0.002 63.102 63.100 0.007 0.000 0.879 270 P CB 0.424 32.128 31.700 0.007 0.000 1.403 271 M N 1.070 120.676 119.600 0.009 0.000 2.217 271 M HA 0.213 4.694 4.480 0.000 0.000 0.354 271 M C 0.818 177.124 176.300 0.010 0.000 1.225 271 M CA 0.446 55.753 55.300 0.010 0.000 1.137 271 M CB 0.503 33.110 32.600 0.012 0.000 1.576 271 M HN -0.034 nan 8.290 nan 0.000 0.461 272 T N 0.815 115.374 114.554 0.007 0.000 2.924 272 T HA 0.753 5.103 4.350 0.000 0.000 0.291 272 T C -2.709 171.993 174.700 0.003 0.000 1.045 272 T CA -2.006 60.097 62.100 0.005 0.000 1.015 272 T CB 1.315 70.183 68.868 -0.000 0.000 1.103 272 T HN 0.305 nan 8.240 nan 0.000 0.496 273 P HA 0.187 nan 4.420 nan 0.000 0.266 273 P C 0.157 177.440 177.300 -0.029 0.000 1.195 273 P CA -0.528 62.574 63.100 0.002 0.000 0.768 273 P CB 0.256 31.959 31.700 0.006 0.000 0.838 274 I N 2.117 122.657 120.570 -0.050 0.000 2.845 274 I HA -0.048 4.122 4.170 0.000 0.000 0.296 274 I C 0.851 176.872 176.117 -0.159 0.000 1.216 274 I CA 0.261 61.483 61.300 -0.130 0.000 1.438 274 I CB 0.494 38.352 38.000 -0.237 0.000 1.342 274 I HN 0.460 nan 8.210 nan 0.000 0.577 275 T N 2.408 116.873 114.554 -0.148 0.000 2.813 275 T HA 0.092 4.443 4.350 0.000 0.000 0.297 275 T C 0.831 175.414 174.700 -0.196 0.000 1.036 275 T CA -0.556 61.463 62.100 -0.135 0.000 1.044 275 T CB 0.892 69.703 68.868 -0.095 0.000 0.993 275 T HN 0.595 nan 8.240 nan 0.000 0.535 276 D N 0.412 120.723 120.400 -0.150 0.000 2.144 276 D HA -0.084 4.556 4.640 0.000 0.000 0.199 276 D C 2.219 178.423 176.300 -0.161 0.000 0.984 276 D CA 1.349 55.255 54.000 -0.156 0.000 0.834 276 D CB -0.511 40.233 40.800 -0.093 0.000 0.955 276 D HN 0.607 nan 8.370 nan 0.000 0.465 277 S N -0.098 115.527 115.700 -0.125 0.000 2.368 277 S HA -0.084 4.387 4.470 0.000 0.000 0.224 277 S C 2.142 176.658 174.600 -0.140 0.000 1.029 277 S CA 1.720 59.856 58.200 -0.106 0.000 0.988 277 S CB -0.515 62.642 63.200 -0.072 0.000 0.838 277 S HN 0.295 nan 8.310 nan 0.000 0.462 278 G N 1.565 110.261 108.800 -0.174 0.000 2.446 278 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 278 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 278 G C 1.634 176.328 174.900 -0.344 0.000 1.168 278 G CA 0.635 45.608 45.100 -0.211 0.000 0.771 278 G HN 0.534 nan 8.290 nan 0.000 0.551 279 R N 0.200 120.375 120.500 -0.541 0.000 2.091 279 R HA -0.077 4.263 4.340 0.000 0.000 0.238 279 R C 2.499 178.538 176.300 -0.435 0.000 1.136 279 R CA 1.456 57.012 56.100 -0.907 0.000 0.959 279 R CB -0.340 29.416 30.300 -0.906 0.000 0.856 279 R HN 0.592 nan 8.270 nan 0.000 0.437 280 E N 0.033 120.094 120.200 -0.231 0.000 2.072 280 E HA -0.146 4.204 4.350 0.000 0.000 0.191 280 E C 1.392 177.961 176.600 -0.052 0.000 0.985 280 E CA 1.613 57.956 56.400 -0.095 0.000 0.801 280 E CB 0.137 29.795 29.700 -0.071 0.000 0.750 280 E HN 0.189 nan 8.360 nan 0.000 0.452 281 T N 0.341 114.852 114.554 -0.072 0.000 2.812 281 T HA -0.088 4.262 4.350 0.000 0.000 0.264 281 T C 1.925 176.626 174.700 0.002 0.000 1.042 281 T CA 1.208 63.289 62.100 -0.031 0.000 1.140 281 T CB -0.102 68.743 68.868 -0.038 0.000 0.870 281 T HN 0.026 nan 8.240 nan 0.000 0.445 282 V N 1.528 121.437 119.914 -0.008 0.000 2.295 282 V HA -0.152 3.968 4.120 0.000 0.000 0.246 282 V C 2.617 178.823 176.094 0.188 0.000 1.049 282 V CA 1.704 64.062 62.300 0.097 0.000 1.024 282 V CB -0.589 31.325 31.823 0.152 0.000 0.648 282 V HN 0.250 nan 8.190 nan 0.000 0.447 283 R N 0.926 121.565 120.500 0.232 0.000 2.096 283 R HA -0.201 4.139 4.340 0.000 0.000 0.240 283 R C 2.200 178.580 176.300 0.133 0.000 1.139 283 R CA 2.083 58.330 56.100 0.245 0.000 0.952 283 R CB -0.943 29.503 30.300 0.243 0.000 0.854 283 R HN 0.477 nan 8.270 nan 0.000 0.436 284 A N -0.141 122.733 122.820 0.091 0.000 1.933 284 A HA -0.067 4.253 4.320 0.000 0.000 0.218 284 A C 2.342 179.980 177.584 0.091 0.000 1.175 284 A CA 1.810 53.893 52.037 0.077 0.000 0.628 284 A CB -0.967 18.063 19.000 0.050 0.000 0.814 284 A HN 0.522 nan 8.150 nan 0.000 0.444 285 A N -0.409 122.456 122.820 0.075 0.000 1.929 285 A HA 0.069 4.389 4.320 0.000 0.000 0.216 285 A C 2.124 179.762 177.584 0.090 0.000 1.176 285 A CA 1.241 53.316 52.037 0.063 0.000 0.628 285 A CB -0.511 18.509 19.000 0.033 0.000 0.816 285 A HN 0.461 nan 8.150 nan 0.000 0.444 286 L N -0.650 120.629 121.223 0.093 0.000 2.083 286 L HA -0.205 4.135 4.340 0.000 0.000 0.209 286 L C 2.571 179.482 176.870 0.069 0.000 1.083 286 L CA 1.628 56.511 54.840 0.073 0.000 0.752 286 L CB -0.417 41.682 42.059 0.066 0.000 0.899 286 L HN 0.363 nan 8.230 nan 0.000 0.433 287 K N -1.259 119.190 120.400 0.081 0.000 2.057 287 K HA -0.189 4.131 4.320 0.000 0.000 0.206 287 K C 2.192 178.834 176.600 0.070 0.000 1.050 287 K CA 0.898 57.223 56.287 0.064 0.000 0.935 287 K CB -0.291 32.246 32.500 0.062 0.000 0.715 287 K HN 0.320 nan 8.250 nan 0.000 0.439 288 H N 0.673 119.750 119.070 0.013 0.000 2.387 288 H HA -0.045 4.512 4.556 0.000 0.000 0.299 288 H C 1.451 176.779 175.328 -0.000 0.000 1.099 288 H CA 1.614 57.666 56.048 0.007 0.000 1.315 288 H CB 0.214 29.980 29.762 0.007 0.000 1.380 288 H HN 0.179 nan 8.280 nan 0.000 0.513 289 A N -0.272 122.634 122.820 0.143 0.000 2.235 289 A HA 0.202 4.522 4.320 0.000 0.000 0.208 289 A C 1.888 179.485 177.584 0.022 0.000 1.172 289 A CA 1.020 53.104 52.037 0.078 0.000 0.786 289 A CB -0.551 18.486 19.000 0.062 0.000 0.804 289 A HN 0.623 nan 8.150 nan 0.000 0.479 290 G N -1.131 107.671 108.800 0.004 0.000 2.160 290 G HA2 -0.262 3.698 3.960 0.000 0.000 0.251 290 G HA3 -0.262 3.698 3.960 0.000 0.000 0.251 290 G C 0.625 175.525 174.900 -0.001 0.000 1.008 290 G CA 0.564 45.658 45.100 -0.010 0.000 0.724 290 G HN 0.503 nan 8.290 nan 0.000 0.514 291 L N -1.295 119.931 121.223 0.006 0.000 2.477 291 L HA 0.442 4.782 4.340 0.000 0.000 0.220 291 L C 1.587 178.445 176.870 -0.020 0.000 1.106 291 L CA 0.320 55.157 54.840 -0.005 0.000 0.851 291 L CB -0.015 42.042 42.059 -0.002 0.000 0.994 291 L HN 0.257 nan 8.230 nan 0.000 0.462 292 L N 0.000 121.217 121.223 -0.009 0.000 2.949 292 L HA 0.000 4.340 4.340 0.000 0.000 0.249 292 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 292 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502