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 3jyv_1_B DATA FIRST_RESID 9 DATA SEQUENCE LTPEDAQLLL AANTHLGARN VQVHQEPYVF NARPDGVHVI NVGKTWEKLV DATA SEQUENCE LAARIIAAIP NPEDVVAISS RTFGQRAVLK FAAHTGATPI AGRFTPGSFT DATA SEQUENCE NYITRSFKEP RLVIVTDPRS DAQAIKEASY VNIPVIALTD LDSPSEFVDV DATA SEQUENCE AIPCNNRGKH SIGLIWYLLA REVLRLRGAL VDRTQPWSIM PDL 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.931 176.870 0.101 0.000 1.165 9 L CA 0.000 54.955 54.840 0.191 0.000 0.813 9 L CB 0.000 42.115 42.059 0.094 0.000 0.961 10 T N 1.825 116.425 114.554 0.077 0.000 2.928 10 T HA 0.488 4.838 4.350 0.000 0.000 0.284 10 T C -2.632 172.101 174.700 0.056 0.000 1.008 10 T CA -1.544 60.595 62.100 0.065 0.000 1.057 10 T CB 1.675 70.588 68.868 0.076 0.000 1.018 10 T HN -0.151 nan 8.240 nan 0.000 0.493 11 P HA 0.190 nan 4.420 nan 0.000 0.268 11 P C 0.039 177.336 177.300 -0.005 0.000 1.204 11 P CA 0.091 63.198 63.100 0.012 0.000 0.768 11 P CB 0.518 32.223 31.700 0.008 0.000 0.842 12 E N 0.962 121.143 120.200 -0.032 0.000 2.216 12 E HA -0.058 4.292 4.350 0.000 0.000 0.192 12 E C 0.624 177.176 176.600 -0.081 0.000 0.988 12 E CA 1.062 57.430 56.400 -0.053 0.000 0.834 12 E CB -0.143 29.497 29.700 -0.101 0.000 0.772 12 E HN 0.499 nan 8.360 nan 0.000 0.479 13 D N -0.227 120.127 120.400 -0.076 0.000 2.301 13 D HA 0.156 4.797 4.640 0.000 0.000 0.287 13 D C 0.156 176.409 176.300 -0.079 0.000 1.179 13 D CA 0.065 54.013 54.000 -0.087 0.000 1.060 13 D CB 0.046 40.805 40.800 -0.067 0.000 1.135 13 D HN -0.010 nan 8.370 nan 0.000 0.531 14 A N 0.357 123.140 122.820 -0.062 0.000 3.063 14 A HA 0.085 4.405 4.320 0.000 0.000 0.263 14 A C 0.653 178.226 177.584 -0.018 0.000 1.736 14 A CA 0.123 52.134 52.037 -0.044 0.000 1.408 14 A CB -0.184 18.797 19.000 -0.032 0.000 1.108 14 A HN 0.246 nan 8.150 nan 0.000 0.621 15 Q N -0.352 119.439 119.800 -0.014 0.000 2.125 15 Q HA 0.252 4.593 4.340 0.000 0.000 0.164 15 Q C 0.988 176.996 176.000 0.013 0.000 0.559 15 Q CA 0.253 56.060 55.803 0.007 0.000 0.782 15 Q CB -0.001 28.741 28.738 0.006 0.000 1.078 15 Q HN 0.541 nan 8.270 nan 0.000 0.431 16 L N 0.272 121.497 121.223 0.003 0.000 2.541 16 L HA 0.222 4.562 4.340 0.000 0.000 0.187 16 L C 2.438 179.303 176.870 -0.008 0.000 1.098 16 L CA 0.648 55.486 54.840 -0.003 0.000 0.846 16 L CB -1.104 40.954 42.059 -0.001 0.000 1.151 16 L HN 0.134 nan 8.230 nan 0.000 0.492 17 L N -0.103 121.115 121.223 -0.009 0.000 2.005 17 L HA -0.188 4.152 4.340 0.000 0.000 0.207 17 L C 2.536 179.412 176.870 0.010 0.000 1.072 17 L CA 1.293 56.131 54.840 -0.003 0.000 0.744 17 L CB -0.552 41.500 42.059 -0.011 0.000 0.895 17 L HN 0.213 nan 8.230 nan 0.000 0.433 18 L N -0.322 120.872 121.223 -0.048 0.000 2.201 18 L HA -0.108 4.232 4.340 0.000 0.000 0.212 18 L C 2.816 179.724 176.870 0.063 0.000 1.105 18 L CA 0.782 55.573 54.840 -0.082 0.000 0.775 18 L CB -0.712 41.165 42.059 -0.303 0.000 0.913 18 L HN 0.229 nan 8.230 nan 0.000 0.440 19 A N 0.220 123.050 122.820 0.015 0.000 1.969 19 A HA -0.033 4.287 4.320 0.000 0.000 0.218 19 A C 2.419 179.985 177.584 -0.030 0.000 1.169 19 A CA 1.476 53.515 52.037 0.003 0.000 0.635 19 A CB -0.419 18.579 19.000 -0.004 0.000 0.810 19 A HN 0.369 nan 8.150 nan 0.000 0.445 20 A N -1.033 121.782 122.820 -0.008 0.000 2.169 20 A HA 0.151 4.471 4.320 0.000 0.000 0.212 20 A C 0.744 178.347 177.584 0.032 0.000 1.153 20 A CA 0.615 52.647 52.037 -0.008 0.000 0.756 20 A CB -0.375 18.642 19.000 0.029 0.000 0.813 20 A HN 0.574 nan 8.150 nan 0.000 0.471 21 N N -0.532 118.216 118.700 0.080 0.000 2.816 21 N HA -0.150 4.590 4.740 0.000 0.000 0.247 21 N C 0.816 176.364 175.510 0.063 0.000 1.100 21 N CA 1.016 54.109 53.050 0.072 0.000 0.687 21 N CB -1.914 36.560 38.487 -0.022 0.000 1.003 21 N HN 0.757 nan 8.380 nan 0.000 0.554 22 T N -2.965 111.668 114.554 0.132 0.000 2.951 22 T HA -0.153 4.197 4.350 0.000 0.000 0.268 22 T C 1.530 176.295 174.700 0.108 0.000 1.073 22 T CA 1.653 63.800 62.100 0.079 0.000 1.134 22 T CB -0.408 68.490 68.868 0.050 0.000 0.884 22 T HN 0.747 nan 8.240 nan 0.000 0.479 23 H N -0.299 118.773 119.070 0.003 0.000 2.535 23 H HA 0.398 4.954 4.556 0.000 0.000 0.273 23 H C 0.904 176.257 175.328 0.043 0.000 0.983 23 H CA -0.557 55.504 56.048 0.022 0.000 1.238 23 H CB -0.140 29.638 29.762 0.027 0.000 1.412 23 H HN 0.170 nan 8.280 nan 0.000 0.562 24 L N 1.089 122.126 121.223 -0.311 0.000 2.475 24 L HA 0.430 4.770 4.340 0.000 0.000 0.253 24 L C 1.038 177.868 176.870 -0.066 0.000 1.198 24 L CA 0.930 55.633 54.840 -0.229 0.000 0.814 24 L CB 1.135 43.049 42.059 -0.242 0.000 1.134 24 L HN 0.713 nan 8.230 nan 0.000 0.478 25 G N -0.533 108.251 108.800 -0.027 0.000 2.696 25 G HA2 0.561 4.521 3.960 0.000 0.000 0.151 25 G HA3 0.561 4.521 3.960 0.000 0.000 0.151 25 G C -1.437 173.479 174.900 0.027 0.000 1.197 25 G CA 0.349 45.458 45.100 0.015 0.000 1.053 25 G HN 0.810 nan 8.290 nan 0.000 0.546 26 A N -0.799 122.058 122.820 0.062 0.000 2.261 26 A HA 0.767 5.087 4.320 0.000 0.000 0.323 26 A C 1.231 178.871 177.584 0.094 0.000 1.107 26 A CA -0.402 51.675 52.037 0.066 0.000 0.883 26 A CB 1.081 20.124 19.000 0.072 0.000 1.251 26 A HN 0.404 nan 8.150 nan 0.000 0.502 27 R N 0.228 120.769 120.500 0.068 0.000 2.119 27 R HA 0.009 4.349 4.340 0.000 0.000 0.222 27 R C 0.443 176.833 176.300 0.150 0.000 1.088 27 R CA 0.530 56.654 56.100 0.039 0.000 0.984 27 R CB -0.278 30.029 30.300 0.012 0.000 0.884 27 R HN 0.814 nan 8.270 nan 0.000 0.447 28 N N 0.695 119.496 118.700 0.167 0.000 2.509 28 N HA 0.090 4.830 4.740 0.000 0.000 0.287 28 N C -1.230 174.380 175.510 0.166 0.000 1.121 28 N CA -0.049 53.106 53.050 0.175 0.000 0.977 28 N CB 1.771 40.315 38.487 0.093 0.000 1.167 28 N HN -0.204 nan 8.380 nan 0.000 0.476 29 V N 1.905 121.834 119.914 0.025 0.000 2.628 29 V HA 0.336 4.456 4.120 0.000 0.000 0.306 29 V C -0.601 175.466 176.094 -0.044 0.000 1.045 29 V CA -0.495 61.730 62.300 -0.125 0.000 0.905 29 V CB 1.913 33.424 31.823 -0.520 0.000 0.997 29 V HN 0.787 nan 8.190 nan 0.000 0.436 30 Q N 2.363 122.165 119.800 0.003 0.000 2.241 30 Q HA 0.446 4.786 4.340 0.000 0.000 0.262 30 Q C 0.543 176.565 176.000 0.037 0.000 1.014 30 Q CA 0.267 56.096 55.803 0.042 0.000 0.885 30 Q CB 1.994 30.788 28.738 0.093 0.000 1.311 30 Q HN 0.786 nan 8.270 nan 0.000 0.461 31 V N -0.045 119.897 119.914 0.047 0.000 2.970 31 V HA -0.077 4.043 4.120 0.000 0.000 0.260 31 V C 1.661 177.786 176.094 0.051 0.000 1.100 31 V CA 2.170 64.488 62.300 0.029 0.000 1.122 31 V CB -0.834 31.004 31.823 0.024 0.000 0.721 31 V HN 0.942 nan 8.190 nan 0.000 0.483 32 H N 0.508 119.591 119.070 0.023 0.000 2.436 32 H HA -0.012 4.544 4.556 0.000 0.000 0.294 32 H C 2.224 177.617 175.328 0.109 0.000 1.048 32 H CA 1.995 58.077 56.048 0.057 0.000 1.353 32 H CB 0.187 29.991 29.762 0.070 0.000 1.414 32 H HN 0.487 nan 8.280 nan 0.000 0.536 33 Q N 0.562 120.451 119.800 0.148 0.000 2.302 33 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 33 Q C 2.067 178.113 176.000 0.077 0.000 0.936 33 Q CA 1.173 57.088 55.803 0.187 0.000 0.886 33 Q CB 0.009 28.839 28.738 0.154 0.000 0.986 33 Q HN 0.815 nan 8.270 nan 0.000 0.487 34 E N -0.221 119.958 120.200 -0.035 0.000 2.209 34 E HA -0.146 4.205 4.350 0.000 0.000 0.196 34 E C -0.958 175.549 176.600 -0.156 0.000 0.993 34 E CA 0.974 57.325 56.400 -0.081 0.000 0.819 34 E CB -1.033 28.619 29.700 -0.081 0.000 0.745 34 E HN 0.352 nan 8.360 nan 0.000 0.477 35 P HA -0.045 nan 4.420 nan 0.000 0.242 35 P C -0.108 176.899 177.300 -0.489 0.000 1.197 35 P CA 0.807 63.627 63.100 -0.466 0.000 0.765 35 P CB -0.031 31.251 31.700 -0.697 0.000 0.936 36 Y N -1.868 118.418 120.300 -0.024 0.000 2.444 36 Y HA 0.104 4.654 4.550 0.000 0.000 0.252 36 Y C 1.489 177.406 175.900 0.028 0.000 1.091 36 Y CA -0.637 57.459 58.100 -0.008 0.000 1.276 36 Y CB -0.612 37.834 38.460 -0.024 0.000 1.170 36 Y HN -0.233 nan 8.280 nan 0.000 0.517 37 V N -2.350 117.656 119.914 0.155 0.000 3.385 37 V HA 0.177 4.297 4.120 0.000 0.000 0.301 37 V C 0.674 176.908 176.094 0.233 0.000 1.082 37 V CA -0.485 61.913 62.300 0.163 0.000 1.085 37 V CB 1.031 32.911 31.823 0.095 0.000 1.152 37 V HN 0.101 nan 8.190 nan 0.000 0.465 38 F N 1.190 121.174 119.950 0.056 0.000 2.539 38 F HA 0.403 4.930 4.527 0.000 0.000 0.277 38 F C 0.594 176.421 175.800 0.046 0.000 0.925 38 F CA 0.700 58.728 58.000 0.048 0.000 1.193 38 F CB -0.098 38.938 39.000 0.060 0.000 1.128 38 F HN 0.971 nan 8.300 nan 0.000 0.740 39 N N -0.488 118.268 118.700 0.093 0.000 3.308 39 N HA 0.516 5.256 4.740 0.000 0.000 0.276 39 N C -1.632 173.950 175.510 0.120 0.000 1.533 39 N CA -0.477 52.564 53.050 -0.015 0.000 0.878 39 N CB 0.999 39.362 38.487 -0.208 0.000 1.566 39 N HN 0.172 nan 8.380 nan 0.000 0.546 40 A N -0.223 122.668 122.820 0.118 0.000 2.305 40 A HA 0.741 5.061 4.320 0.000 0.000 0.322 40 A C -0.059 177.533 177.584 0.014 0.000 1.187 40 A CA -0.776 51.331 52.037 0.118 0.000 0.825 40 A CB 0.313 19.378 19.000 0.108 0.000 1.164 40 A HN 0.746 nan 8.150 nan 0.000 0.498 41 R N 1.786 122.280 120.500 -0.010 0.000 2.573 41 R HA 0.603 4.943 4.340 0.000 0.000 0.272 41 R C -2.850 173.428 176.300 -0.036 0.000 1.009 41 R CA -1.825 54.268 56.100 -0.012 0.000 1.059 41 R CB 0.042 30.349 30.300 0.012 0.000 1.112 41 R HN 0.286 nan 8.270 nan 0.000 0.517 42 P HA 0.031 nan 4.420 nan 0.000 0.263 42 P C -0.883 176.397 177.300 -0.033 0.000 1.247 42 P CA 0.685 63.768 63.100 -0.029 0.000 0.876 42 P CB 0.393 32.082 31.700 -0.019 0.000 0.928 43 D N 1.885 122.255 120.400 -0.049 0.000 1.562 43 D HA -0.040 4.600 4.640 0.000 0.000 0.519 43 D C 1.030 177.287 176.300 -0.072 0.000 1.238 43 D CA 1.060 55.029 54.000 -0.052 0.000 0.809 43 D CB -0.167 40.600 40.800 -0.054 0.000 3.046 43 D HN 0.364 nan 8.370 nan 0.000 0.227 44 G N 1.182 109.911 108.800 -0.117 0.000 2.705 44 G HA2 -0.080 3.880 3.960 0.000 0.000 0.193 44 G HA3 -0.080 3.880 3.960 0.000 0.000 0.193 44 G C 0.051 174.772 174.900 -0.298 0.000 1.015 44 G CA 0.395 45.394 45.100 -0.169 0.000 0.743 44 G HN 0.583 nan 8.290 nan 0.000 0.476 45 V N 3.979 123.765 119.914 -0.213 0.000 2.715 45 V HA 0.509 4.629 4.120 0.000 0.000 0.299 45 V C 0.491 176.439 176.094 -0.243 0.000 1.054 45 V CA -0.611 61.568 62.300 -0.202 0.000 1.077 45 V CB 0.732 32.501 31.823 -0.090 0.000 0.972 45 V HN 0.386 nan 8.190 nan 0.000 0.484 46 H N 4.494 123.572 119.070 0.014 0.000 2.495 46 H HA 0.575 5.131 4.556 0.000 0.000 0.350 46 H C -0.167 175.185 175.328 0.039 0.000 1.202 46 H CA -0.078 55.989 56.048 0.030 0.000 1.322 46 H CB 1.801 31.588 29.762 0.041 0.000 1.544 46 H HN 0.625 nan 8.280 nan 0.000 0.565 47 V N 0.080 120.123 119.914 0.215 0.000 2.864 47 V HA 0.498 4.618 4.120 0.000 0.000 0.314 47 V C 0.170 176.408 176.094 0.240 0.000 1.073 47 V CA -1.010 61.408 62.300 0.197 0.000 0.956 47 V CB 2.080 34.051 31.823 0.246 0.000 1.023 47 V HN 0.597 nan 8.190 nan 0.000 0.435 48 I N 2.051 122.747 120.570 0.209 0.000 2.783 48 I HA 0.372 4.542 4.170 0.000 0.000 0.312 48 I C 0.430 176.633 176.117 0.144 0.000 0.988 48 I CA -0.576 60.828 61.300 0.173 0.000 1.182 48 I CB 1.509 39.578 38.000 0.115 0.000 1.368 48 I HN 0.939 nan 8.210 nan 0.000 0.511 49 N N 3.172 121.916 118.700 0.073 0.000 2.455 49 N HA 0.122 4.862 4.740 0.000 0.000 0.280 49 N C 0.501 175.947 175.510 -0.106 0.000 1.055 49 N CA -0.335 52.632 53.050 -0.138 0.000 0.961 49 N CB 1.758 40.185 38.487 -0.100 0.000 1.121 49 N HN 0.381 nan 8.380 nan 0.000 0.476 50 V N 3.405 123.199 119.914 -0.200 0.000 2.667 50 V HA -0.038 4.082 4.120 0.000 0.000 0.252 50 V C 2.247 178.314 176.094 -0.045 0.000 1.065 50 V CA 1.753 63.986 62.300 -0.110 0.000 1.083 50 V CB -0.543 31.183 31.823 -0.161 0.000 0.692 50 V HN 0.862 nan 8.190 nan 0.000 0.468 51 G N -0.142 108.605 108.800 -0.088 0.000 2.484 51 G HA2 -0.138 3.822 3.960 0.000 0.000 0.218 51 G HA3 -0.138 3.822 3.960 0.000 0.000 0.218 51 G C 1.603 176.589 174.900 0.144 0.000 1.130 51 G CA 0.272 45.371 45.100 -0.001 0.000 0.784 51 G HN 0.378 nan 8.290 nan 0.000 0.543 52 K N 0.606 121.061 120.400 0.091 0.000 2.314 52 K HA -0.002 4.318 4.320 0.000 0.000 0.198 52 K C 2.748 179.377 176.600 0.049 0.000 1.045 52 K CA 1.319 57.678 56.287 0.120 0.000 0.988 52 K CB -0.374 32.239 32.500 0.188 0.000 0.783 52 K HN 0.484 nan 8.250 nan 0.000 0.484 53 T N -2.120 112.459 114.554 0.041 0.000 2.812 53 T HA -0.146 4.204 4.350 0.000 0.000 0.264 53 T C 1.848 176.560 174.700 0.020 0.000 1.042 53 T CA 0.401 62.497 62.100 -0.006 0.000 1.140 53 T CB -0.426 68.437 68.868 -0.009 0.000 0.870 53 T HN 0.336 nan 8.240 nan 0.000 0.445 54 W N 3.260 124.508 121.300 -0.087 0.000 2.333 54 W HA -0.145 4.515 4.660 0.000 0.000 0.316 54 W C 2.458 178.934 176.519 -0.072 0.000 1.215 54 W CA 2.041 59.339 57.345 -0.079 0.000 1.278 54 W CB -0.230 29.188 29.460 -0.070 0.000 1.154 54 W HN 0.593 nan 8.180 nan 0.000 0.486 55 E N -0.327 119.884 120.200 0.017 0.000 2.106 55 E HA -0.209 4.141 4.350 0.000 0.000 0.192 55 E C 1.811 178.260 176.600 -0.252 0.000 0.984 55 E CA 1.222 57.496 56.400 -0.209 0.000 0.806 55 E CB -0.551 29.203 29.700 0.089 0.000 0.750 55 E HN 0.104 nan 8.360 nan 0.000 0.458 56 K N 0.606 120.904 120.400 -0.171 0.000 2.365 56 K HA 0.106 4.426 4.320 0.000 0.000 0.197 56 K C 2.073 178.548 176.600 -0.209 0.000 1.042 56 K CA 0.370 56.553 56.287 -0.174 0.000 0.987 56 K CB 0.051 32.446 32.500 -0.176 0.000 0.779 56 K HN 0.283 nan 8.250 nan 0.000 0.484 57 L N 0.229 121.301 121.223 -0.252 0.000 2.131 57 L HA -0.089 4.251 4.340 0.000 0.000 0.206 57 L C 2.177 178.889 176.870 -0.263 0.000 1.087 57 L CA 0.507 55.194 54.840 -0.255 0.000 0.767 57 L CB -0.329 41.577 42.059 -0.256 0.000 0.917 57 L HN -0.168 nan 8.230 nan 0.000 0.441 58 V N -0.464 119.236 119.914 -0.358 0.000 2.379 58 V HA -0.228 3.892 4.120 0.000 0.000 0.245 58 V C 2.282 178.242 176.094 -0.223 0.000 1.044 58 V CA 1.228 63.324 62.300 -0.340 0.000 1.036 58 V CB -0.258 31.250 31.823 -0.526 0.000 0.664 58 V HN 0.238 nan 8.190 nan 0.000 0.453 59 L N 0.389 121.490 121.223 -0.204 0.000 2.156 59 L HA 0.023 4.363 4.340 0.000 0.000 0.208 59 L C 2.544 179.356 176.870 -0.097 0.000 1.095 59 L CA 1.969 56.732 54.840 -0.129 0.000 0.770 59 L CB -1.085 40.910 42.059 -0.108 0.000 0.914 59 L HN 0.272 nan 8.230 nan 0.000 0.439 60 A N -0.709 122.044 122.820 -0.111 0.000 1.930 60 A HA -0.074 4.247 4.320 0.000 0.000 0.217 60 A C 2.437 179.996 177.584 -0.041 0.000 1.175 60 A CA 1.444 53.434 52.037 -0.079 0.000 0.627 60 A CB -0.771 18.160 19.000 -0.115 0.000 0.815 60 A HN 0.349 nan 8.150 nan 0.000 0.443 61 A N -0.647 122.139 122.820 -0.057 0.000 2.067 61 A HA -0.086 4.234 4.320 0.000 0.000 0.219 61 A C 2.184 179.761 177.584 -0.011 0.000 1.158 61 A CA 1.462 53.489 52.037 -0.017 0.000 0.661 61 A CB -0.409 18.561 19.000 -0.050 0.000 0.801 61 A HN 0.542 nan 8.150 nan 0.000 0.452 62 R N -0.507 119.973 120.500 -0.034 0.000 2.075 62 R HA 0.007 4.347 4.340 0.000 0.000 0.226 62 R C 1.691 177.987 176.300 -0.008 0.000 1.114 62 R CA 1.091 57.175 56.100 -0.026 0.000 0.972 62 R CB -0.139 30.136 30.300 -0.042 0.000 0.869 62 R HN 0.420 nan 8.270 nan 0.000 0.437 63 I N 0.837 121.404 120.570 -0.005 0.000 2.233 63 I HA -0.211 3.959 4.170 0.000 0.000 0.243 63 I C 2.365 178.498 176.117 0.027 0.000 1.093 63 I CA 0.892 62.197 61.300 0.008 0.000 1.380 63 I CB -0.816 37.187 38.000 0.004 0.000 1.067 63 I HN 0.215 nan 8.210 nan 0.000 0.413 64 I N 1.397 121.996 120.570 0.048 0.000 2.361 64 I HA -0.166 4.004 4.170 0.000 0.000 0.251 64 I C 2.335 178.489 176.117 0.062 0.000 1.133 64 I CA 1.315 62.664 61.300 0.082 0.000 1.413 64 I CB -0.285 37.807 38.000 0.154 0.000 1.073 64 I HN 0.107 nan 8.210 nan 0.000 0.424 65 A N -0.282 122.564 122.820 0.043 0.000 2.169 65 A HA 0.335 4.655 4.320 0.000 0.000 0.212 65 A C 2.327 179.920 177.584 0.016 0.000 1.153 65 A CA 0.859 52.912 52.037 0.027 0.000 0.756 65 A CB -0.724 18.289 19.000 0.020 0.000 0.813 65 A HN 0.436 nan 8.150 nan 0.000 0.471 66 A N -0.418 122.411 122.820 0.016 0.000 2.021 66 A HA 0.299 4.619 4.320 0.000 0.000 0.216 66 A C 0.657 178.248 177.584 0.012 0.000 1.163 66 A CA 0.281 52.324 52.037 0.011 0.000 0.676 66 A CB -0.286 18.719 19.000 0.008 0.000 0.818 66 A HN 0.349 nan 8.150 nan 0.000 0.453 67 I N 1.571 122.153 120.570 0.019 0.000 2.416 67 I HA 0.159 4.329 4.170 0.000 0.000 0.288 67 I C -1.032 175.093 176.117 0.012 0.000 1.051 67 I CA -1.679 59.633 61.300 0.019 0.000 1.375 67 I CB 1.188 39.206 38.000 0.029 0.000 1.407 67 I HN 0.146 nan 8.210 nan 0.000 0.516 68 P HA -0.001 nan 4.420 nan 0.000 0.207 68 P C -0.242 177.054 177.300 -0.007 0.000 1.212 68 P CA 0.784 63.884 63.100 -0.000 0.000 0.914 68 P CB 0.092 31.791 31.700 -0.002 0.000 0.750 69 N N 0.978 119.672 118.700 -0.010 0.000 2.408 69 N HA 0.167 4.907 4.740 0.000 0.000 0.257 69 N C -2.120 173.376 175.510 -0.022 0.000 1.064 69 N CA -1.316 51.722 53.050 -0.019 0.000 0.952 69 N CB 0.413 38.889 38.487 -0.018 0.000 1.093 69 N HN 0.097 nan 8.380 nan 0.000 0.490 70 P HA -0.084 nan 4.420 nan 0.000 0.242 70 P C 0.534 177.809 177.300 -0.041 0.000 1.197 70 P CA 0.581 63.657 63.100 -0.040 0.000 0.765 70 P CB 0.083 31.739 31.700 -0.073 0.000 0.936 71 E N 0.436 120.613 120.200 -0.038 0.000 2.274 71 E HA -0.173 4.177 4.350 0.000 0.000 0.194 71 E C 0.683 177.264 176.600 -0.033 0.000 0.996 71 E CA 1.064 57.441 56.400 -0.038 0.000 0.840 71 E CB -0.660 29.018 29.700 -0.037 0.000 0.772 71 E HN 0.281 nan 8.360 nan 0.000 0.491 72 D N 1.600 121.987 120.400 -0.021 0.000 2.328 72 D HA -0.040 4.600 4.640 0.000 0.000 0.221 72 D C 0.652 176.957 176.300 0.009 0.000 1.072 72 D CA -0.025 53.967 54.000 -0.015 0.000 0.850 72 D CB 0.282 41.076 40.800 -0.010 0.000 0.922 72 D HN 0.166 nan 8.370 nan 0.000 0.516 73 V N -1.399 118.525 119.914 0.017 0.000 2.370 73 V HA 0.547 4.667 4.120 0.000 0.000 0.279 73 V C -0.013 176.115 176.094 0.056 0.000 1.029 73 V CA -1.140 61.193 62.300 0.054 0.000 0.870 73 V CB 1.344 33.214 31.823 0.078 0.000 0.984 73 V HN -0.047 nan 8.190 nan 0.000 0.451 74 V N 5.335 125.297 119.914 0.080 0.000 2.539 74 V HA 0.941 5.061 4.120 0.000 0.000 0.292 74 V C 0.520 176.684 176.094 0.118 0.000 1.045 74 V CA 0.442 62.787 62.300 0.075 0.000 0.945 74 V CB 1.526 33.387 31.823 0.065 0.000 0.993 74 V HN 1.518 nan 8.190 nan 0.000 0.464 75 A N 6.553 129.431 122.820 0.097 0.000 2.384 75 A HA 0.926 5.246 4.320 0.000 0.000 0.312 75 A C -0.969 176.651 177.584 0.061 0.000 1.113 75 A CA -0.707 51.390 52.037 0.099 0.000 0.779 75 A CB 1.557 20.614 19.000 0.096 0.000 1.307 75 A HN 1.151 nan 8.150 nan 0.000 0.436 76 I N 0.047 120.644 120.570 0.046 0.000 2.775 76 I HA 0.647 4.817 4.170 0.000 0.000 0.295 76 I C -1.102 175.023 176.117 0.013 0.000 1.287 76 I CA -0.074 61.249 61.300 0.038 0.000 1.029 76 I CB 2.168 40.196 38.000 0.046 0.000 1.282 76 I HN 0.628 nan 8.210 nan 0.000 0.426 77 S N 3.429 119.132 115.700 0.005 0.000 2.706 77 S HA 0.345 4.815 4.470 0.000 0.000 0.270 77 S C 0.007 174.619 174.600 0.020 0.000 1.163 77 S CA -0.432 57.774 58.200 0.009 0.000 1.042 77 S CB 1.512 64.686 63.200 -0.042 0.000 1.079 77 S HN 0.669 nan 8.310 nan 0.000 0.474 78 S N 2.708 118.428 115.700 0.034 0.000 2.528 78 S HA 0.141 4.611 4.470 0.000 0.000 0.219 78 S C 0.873 175.482 174.600 0.014 0.000 0.985 78 S CA 0.020 58.239 58.200 0.032 0.000 0.914 78 S CB -0.037 63.189 63.200 0.042 0.000 0.776 78 S HN 0.701 nan 8.310 nan 0.000 0.526 79 R N 1.505 122.021 120.500 0.027 0.000 2.340 79 R HA 0.178 4.518 4.340 0.000 0.000 0.300 79 R C 1.407 177.692 176.300 -0.025 0.000 1.069 79 R CA 0.207 56.321 56.100 0.023 0.000 0.984 79 R CB 0.545 30.905 30.300 0.099 0.000 1.003 79 R HN 0.003 nan 8.270 nan 0.000 0.459 80 T N 3.402 117.866 114.554 -0.150 0.000 2.788 80 T HA -0.110 4.240 4.350 0.000 0.000 0.268 80 T C 1.146 175.709 174.700 -0.228 0.000 1.044 80 T CA 1.513 63.462 62.100 -0.251 0.000 1.139 80 T CB -0.111 68.519 68.868 -0.396 0.000 0.867 80 T HN 0.569 nan 8.240 nan 0.000 0.454 81 F N 1.020 120.980 119.950 0.018 0.000 2.259 81 F HA 0.251 4.778 4.527 0.000 0.000 0.298 81 F C 2.607 178.428 175.800 0.035 0.000 1.088 81 F CA 0.703 58.714 58.000 0.020 0.000 1.358 81 F CB -0.852 38.162 39.000 0.022 0.000 1.040 81 F HN 0.270 nan 8.300 nan 0.000 0.505 82 G N -1.163 107.763 108.800 0.210 0.000 2.920 82 G HA2 -0.058 3.902 3.960 0.000 0.000 0.208 82 G HA3 -0.058 3.902 3.960 0.000 0.000 0.208 82 G C 1.416 176.288 174.900 -0.048 0.000 1.159 82 G CA 0.011 45.194 45.100 0.138 0.000 0.784 82 G HN 0.304 nan 8.290 nan 0.000 0.535 83 Q N -0.154 119.630 119.800 -0.027 0.000 2.016 83 Q HA -0.026 4.314 4.340 0.000 0.000 0.200 83 Q C 2.571 178.527 176.000 -0.073 0.000 0.978 83 Q CA 0.979 56.743 55.803 -0.064 0.000 0.833 83 Q CB -0.155 28.556 28.738 -0.045 0.000 0.895 83 Q HN 0.373 nan 8.270 nan 0.000 0.427 84 R N 0.223 120.709 120.500 -0.023 0.000 2.115 84 R HA -0.094 4.246 4.340 0.000 0.000 0.230 84 R C 2.070 178.359 176.300 -0.017 0.000 1.111 84 R CA 1.033 57.129 56.100 -0.006 0.000 0.976 84 R CB -0.108 30.212 30.300 0.034 0.000 0.870 84 R HN 0.238 nan 8.270 nan 0.000 0.445 85 A N -0.005 122.795 122.820 -0.032 0.000 1.897 85 A HA -0.060 4.260 4.320 0.000 0.000 0.215 85 A C 2.161 179.565 177.584 -0.300 0.000 1.181 85 A CA 1.136 53.156 52.037 -0.029 0.000 0.620 85 A CB -0.322 18.776 19.000 0.162 0.000 0.821 85 A HN 0.200 nan 8.150 nan 0.000 0.443 86 V N -0.434 119.134 119.914 -0.578 0.000 2.453 86 V HA -0.172 3.948 4.120 0.000 0.000 0.247 86 V C 2.444 178.403 176.094 -0.225 0.000 1.048 86 V CA 1.654 63.554 62.300 -0.667 0.000 1.049 86 V CB -0.587 30.863 31.823 -0.621 0.000 0.672 86 V HN 0.471 nan 8.190 nan 0.000 0.457 87 L N -0.367 120.773 121.223 -0.137 0.000 2.141 87 L HA -0.078 4.262 4.340 0.000 0.000 0.209 87 L C 2.198 179.056 176.870 -0.020 0.000 1.094 87 L CA 1.810 56.614 54.840 -0.061 0.000 0.763 87 L CB -0.549 41.483 42.059 -0.044 0.000 0.908 87 L HN 0.242 nan 8.230 nan 0.000 0.437 88 K N -1.995 118.412 120.400 0.012 0.000 2.393 88 K HA 0.011 4.331 4.320 0.000 0.000 0.193 88 K C 1.862 178.543 176.600 0.135 0.000 1.026 88 K CA 0.252 56.579 56.287 0.067 0.000 1.064 88 K CB 0.079 32.630 32.500 0.085 0.000 0.833 88 K HN 0.167 nan 8.250 nan 0.000 0.521 89 F N 1.633 121.560 119.950 -0.038 0.000 2.128 89 F HA -0.117 4.410 4.527 0.000 0.000 0.295 89 F C 2.145 177.956 175.800 0.018 0.000 1.100 89 F CA 1.257 59.261 58.000 0.007 0.000 1.260 89 F CB 0.000 38.927 39.000 -0.123 0.000 1.009 89 F HN -0.051 nan 8.300 nan 0.000 0.476 90 A N 0.384 123.123 122.820 -0.136 0.000 2.070 90 A HA -0.032 4.288 4.320 0.000 0.000 0.220 90 A C 2.240 179.734 177.584 -0.149 0.000 1.159 90 A CA 1.395 53.315 52.037 -0.196 0.000 0.656 90 A CB -1.334 17.617 19.000 -0.082 0.000 0.800 90 A HN 0.529 nan 8.150 nan 0.000 0.453 91 A N -1.265 121.510 122.820 -0.074 0.000 1.929 91 A HA -0.082 4.238 4.320 0.000 0.000 0.216 91 A C 2.020 179.565 177.584 -0.065 0.000 1.176 91 A CA 1.895 53.905 52.037 -0.045 0.000 0.628 91 A CB -0.623 18.383 19.000 0.010 0.000 0.816 91 A HN 0.715 nan 8.150 nan 0.000 0.444 92 H N -1.809 117.199 119.070 -0.105 0.000 2.370 92 H HA 0.029 4.585 4.556 0.000 0.000 0.304 92 H C 2.333 177.570 175.328 -0.152 0.000 1.055 92 H CA 1.968 57.961 56.048 -0.092 0.000 1.373 92 H CB 0.012 29.747 29.762 -0.045 0.000 1.423 92 H HN 0.349 nan 8.280 nan 0.000 0.533 93 T N -1.753 112.676 114.554 -0.208 0.000 2.851 93 T HA 0.095 4.445 4.350 0.000 0.000 0.262 93 T C 1.188 175.750 174.700 -0.230 0.000 1.043 93 T CA 1.451 63.392 62.100 -0.264 0.000 1.140 93 T CB -0.607 67.957 68.868 -0.508 0.000 0.872 93 T HN 0.707 nan 8.240 nan 0.000 0.446 94 G N 0.504 109.168 108.800 -0.227 0.000 2.151 94 G HA2 0.155 4.115 3.960 0.000 0.000 0.156 94 G HA3 0.155 4.115 3.960 0.000 0.000 0.156 94 G C 0.074 174.895 174.900 -0.131 0.000 1.017 94 G CA 0.036 45.043 45.100 -0.156 0.000 0.686 94 G HN 0.831 nan 8.290 nan 0.000 0.503 95 A N 0.022 122.747 122.820 -0.158 0.000 2.272 95 A HA 0.852 5.172 4.320 0.000 0.000 0.275 95 A C 0.980 178.528 177.584 -0.060 0.000 1.096 95 A CA 0.692 52.673 52.037 -0.093 0.000 0.822 95 A CB 0.397 19.355 19.000 -0.071 0.000 1.088 95 A HN 1.642 nan 8.150 nan 0.000 0.495 96 T N 0.541 115.077 114.554 -0.030 0.000 2.929 96 T HA 0.580 4.930 4.350 0.000 0.000 0.331 96 T C -2.572 172.120 174.700 -0.014 0.000 1.120 96 T CA -1.603 60.479 62.100 -0.030 0.000 0.973 96 T CB 0.650 69.494 68.868 -0.039 0.000 1.036 96 T HN 0.482 nan 8.240 nan 0.000 0.502 97 P HA 0.580 nan 4.420 nan 0.000 0.278 97 P C -0.610 176.689 177.300 -0.002 0.000 1.258 97 P CA -0.826 62.268 63.100 -0.011 0.000 0.811 97 P CB 1.321 33.001 31.700 -0.034 0.000 1.063 98 I N 0.091 120.670 120.570 0.015 0.000 2.582 98 I HA 0.656 4.826 4.170 0.000 0.000 0.292 98 I C -0.346 175.787 176.117 0.027 0.000 1.066 98 I CA -0.837 60.488 61.300 0.041 0.000 1.053 98 I CB 2.127 40.194 38.000 0.112 0.000 1.241 98 I HN 0.386 nan 8.210 nan 0.000 0.421 99 A N 3.889 126.722 122.820 0.022 0.000 2.515 99 A HA 0.963 5.283 4.320 0.000 0.000 0.298 99 A C -0.086 177.508 177.584 0.016 0.000 1.059 99 A CA 0.067 52.109 52.037 0.008 0.000 0.698 99 A CB 1.649 20.639 19.000 -0.017 0.000 1.289 99 A HN 1.240 nan 8.150 nan 0.000 0.404 100 G N 1.169 109.976 108.800 0.013 0.000 2.475 100 G HA2 0.061 4.021 3.960 0.000 0.000 0.223 100 G HA3 0.061 4.021 3.960 0.000 0.000 0.223 100 G C 0.064 174.988 174.900 0.040 0.000 1.201 100 G CA 0.086 45.193 45.100 0.013 0.000 0.962 100 G HN 1.783 nan 8.290 nan 0.000 0.586 101 R N -0.672 119.853 120.500 0.041 0.000 2.577 101 R HA 0.650 4.990 4.340 0.000 0.000 0.269 101 R C -0.536 175.842 176.300 0.129 0.000 1.084 101 R CA -0.422 55.721 56.100 0.072 0.000 1.163 101 R CB 0.747 31.069 30.300 0.036 0.000 1.100 101 R HN 0.712 nan 8.270 nan 0.000 0.547 102 F N 1.469 121.427 119.950 0.013 0.000 2.361 102 F HA 0.258 4.785 4.527 0.000 0.000 0.364 102 F C -0.726 175.089 175.800 0.025 0.000 1.120 102 F CA -0.457 57.559 58.000 0.027 0.000 1.102 102 F CB 1.371 40.401 39.000 0.050 0.000 1.183 102 F HN 0.535 nan 8.300 nan 0.000 0.476 103 T N 8.400 122.666 114.554 -0.481 0.000 2.761 103 T HA 0.287 4.637 4.350 0.000 0.000 0.296 103 T C -2.318 171.968 174.700 -0.689 0.000 0.934 103 T CA -0.918 60.939 62.100 -0.404 0.000 1.091 103 T CB 0.764 69.473 68.868 -0.264 0.000 0.896 103 T HN 0.354 nan 8.240 nan 0.000 0.515 104 P HA 0.399 nan 4.420 nan 0.000 0.274 104 P C 0.827 178.039 177.300 -0.146 0.000 1.256 104 P CA 0.133 63.083 63.100 -0.250 0.000 0.795 104 P CB 0.402 32.119 31.700 0.028 0.000 1.038 105 G N -0.136 108.698 108.800 0.056 0.000 2.171 105 G HA2 -0.214 3.746 3.960 0.000 0.000 0.238 105 G HA3 -0.214 3.746 3.960 0.000 0.000 0.238 105 G C 0.741 175.721 174.900 0.134 0.000 1.039 105 G CA 0.256 45.422 45.100 0.110 0.000 0.759 105 G HN 0.412 nan 8.290 nan 0.000 0.501 106 S N -1.214 114.582 115.700 0.161 0.000 2.517 106 S HA 0.358 4.828 4.470 0.000 0.000 0.214 106 S C 1.497 176.118 174.600 0.036 0.000 0.991 106 S CA 0.718 58.954 58.200 0.060 0.000 0.906 106 S CB -0.034 63.075 63.200 -0.150 0.000 0.789 106 S HN 0.434 nan 8.310 nan 0.000 0.513 107 F N 1.335 121.495 119.950 0.350 0.000 2.653 107 F HA 0.105 4.632 4.527 0.000 0.000 0.288 107 F C 2.576 178.636 175.800 0.434 0.000 1.121 107 F CA 0.745 58.927 58.000 0.303 0.000 1.384 107 F CB -0.316 38.824 39.000 0.234 0.000 1.115 107 F HN 0.176 nan 8.300 nan 0.000 0.599 108 T N -2.301 112.590 114.554 0.563 0.000 2.914 108 T HA 0.043 4.394 4.350 0.000 0.000 0.240 108 T C 0.905 175.783 174.700 0.296 0.000 1.025 108 T CA 0.159 62.516 62.100 0.428 0.000 1.198 108 T CB -0.657 68.428 68.868 0.362 0.000 0.892 108 T HN -0.080 nan 8.240 nan 0.000 0.417 109 N N 1.619 120.415 118.700 0.159 0.000 2.442 109 N HA 0.121 4.861 4.740 0.000 0.000 0.265 109 N C 0.432 175.709 175.510 -0.389 0.000 1.138 109 N CA -0.720 52.287 53.050 -0.073 0.000 0.956 109 N CB 0.620 39.047 38.487 -0.100 0.000 1.067 109 N HN 0.649 nan 8.380 nan 0.000 0.474 110 Y N 2.733 122.601 120.300 -0.720 0.000 2.519 110 Y HA 0.279 4.829 4.550 0.000 0.000 0.287 110 Y C 1.396 176.920 175.900 -0.628 0.000 1.128 110 Y CA 0.260 57.557 58.100 -1.338 0.000 1.282 110 Y CB -0.203 37.703 38.460 -0.922 0.000 1.027 110 Y HN 0.436 nan 8.280 nan 0.000 0.551 111 I N 0.187 120.232 120.570 -0.875 0.000 2.500 111 I HA -0.100 4.070 4.170 0.000 0.000 0.252 111 I C 1.496 177.446 176.117 -0.278 0.000 1.142 111 I CA 0.697 61.642 61.300 -0.591 0.000 1.451 111 I CB -0.283 37.342 38.000 -0.625 0.000 1.093 111 I HN 0.188 nan 8.210 nan 0.000 0.430 112 T N 0.637 115.061 114.554 -0.216 0.000 2.856 112 T HA 0.058 4.408 4.350 0.000 0.000 0.306 112 T C 1.349 176.035 174.700 -0.023 0.000 1.062 112 T CA -0.309 61.729 62.100 -0.102 0.000 1.083 112 T CB 0.714 69.530 68.868 -0.086 0.000 0.984 112 T HN 0.111 nan 8.240 nan 0.000 0.542 113 R N 2.127 122.613 120.500 -0.022 0.000 2.240 113 R HA 0.102 4.442 4.340 0.000 0.000 0.203 113 R C 2.224 178.532 176.300 0.013 0.000 1.011 113 R CA 0.440 56.541 56.100 0.002 0.000 1.007 113 R CB -0.608 29.681 30.300 -0.019 0.000 0.911 113 R HN 0.477 nan 8.270 nan 0.000 0.468 114 S N 0.777 116.473 115.700 -0.007 0.000 2.603 114 S HA 0.050 4.520 4.470 0.000 0.000 0.220 114 S C 0.296 174.887 174.600 -0.016 0.000 0.967 114 S CA -0.370 57.806 58.200 -0.039 0.000 0.920 114 S CB -0.250 62.882 63.200 -0.112 0.000 0.773 114 S HN 0.189 nan 8.310 nan 0.000 0.529 115 F N 3.571 123.458 119.950 -0.105 0.000 2.572 115 F HA 0.285 4.812 4.527 0.000 0.000 0.370 115 F C 0.357 176.101 175.800 -0.093 0.000 1.103 115 F CA 0.014 57.957 58.000 -0.094 0.000 1.286 115 F CB 0.333 39.315 39.000 -0.031 0.000 1.105 115 F HN -0.107 nan 8.300 nan 0.000 0.583 116 K N 4.218 124.061 120.400 -0.929 0.000 2.509 116 K HA 0.329 4.649 4.320 0.000 0.000 0.266 116 K C -1.414 174.572 176.600 -1.023 0.000 0.987 116 K CA -0.964 54.865 56.287 -0.764 0.000 0.868 116 K CB 2.207 34.445 32.500 -0.435 0.000 1.421 116 K HN 0.502 nan 8.250 nan 0.000 0.444 117 E N 2.502 122.369 120.200 -0.555 0.000 2.916 117 E HA 0.201 4.551 4.350 0.000 0.000 0.217 117 E C -2.291 174.234 176.600 -0.125 0.000 1.100 117 E CA -1.587 54.631 56.400 -0.303 0.000 0.891 117 E CB 0.950 30.557 29.700 -0.156 0.000 1.311 117 E HN 0.316 nan 8.360 nan 0.000 0.421 118 P HA 0.292 nan 4.420 nan 0.000 0.282 118 P C 0.030 177.364 177.300 0.057 0.000 1.287 118 P CA -0.553 62.554 63.100 0.013 0.000 0.792 118 P CB 1.481 33.222 31.700 0.068 0.000 1.163 119 R N -0.965 119.569 120.500 0.056 0.000 2.509 119 R HA 0.404 4.744 4.340 0.000 0.000 0.297 119 R C -0.320 176.017 176.300 0.061 0.000 0.951 119 R CA -0.205 55.926 56.100 0.052 0.000 1.103 119 R CB 0.735 31.055 30.300 0.033 0.000 1.283 119 R HN 0.281 nan 8.270 nan 0.000 0.534 120 L N 1.169 122.441 121.223 0.081 0.000 2.588 120 L HA 0.384 4.724 4.340 0.000 0.000 0.263 120 L C -1.726 175.212 176.870 0.114 0.000 0.935 120 L CA -0.584 54.306 54.840 0.084 0.000 0.891 120 L CB 2.376 44.481 42.059 0.077 0.000 1.318 120 L HN -0.241 nan 8.230 nan 0.000 0.409 121 V N 6.037 126.015 119.914 0.106 0.000 2.384 121 V HA 0.483 4.603 4.120 0.000 0.000 0.287 121 V C 0.134 176.288 176.094 0.099 0.000 1.020 121 V CA -0.495 61.880 62.300 0.125 0.000 0.850 121 V CB 1.937 33.814 31.823 0.090 0.000 0.987 121 V HN 0.641 nan 8.190 nan 0.000 0.436 122 I N 6.966 127.615 120.570 0.132 0.000 2.330 122 I HA 0.627 4.797 4.170 0.000 0.000 0.289 122 I C -0.044 176.163 176.117 0.150 0.000 1.001 122 I CA -0.435 60.950 61.300 0.142 0.000 1.193 122 I CB 1.315 39.434 38.000 0.197 0.000 1.345 122 I HN 0.596 nan 8.210 nan 0.000 0.461 123 V N 3.469 123.455 119.914 0.119 0.000 3.193 123 V HA 0.555 4.675 4.120 0.000 0.000 0.320 123 V C 0.614 176.831 176.094 0.206 0.000 1.112 123 V CA -0.066 62.301 62.300 0.112 0.000 1.026 123 V CB 1.201 33.041 31.823 0.028 0.000 1.128 123 V HN 0.760 nan 8.190 nan 0.000 0.452 124 T N 0.459 115.134 114.554 0.201 0.000 2.904 124 T HA 0.148 4.498 4.350 0.000 0.000 0.243 124 T C 0.021 174.788 174.700 0.113 0.000 1.024 124 T CA 1.575 63.840 62.100 0.275 0.000 1.158 124 T CB -0.179 68.856 68.868 0.278 0.000 0.867 124 T HN 0.922 nan 8.240 nan 0.000 0.429 125 D N 0.641 121.080 120.400 0.066 0.000 2.936 125 D HA 0.288 4.928 4.640 0.000 0.000 0.238 125 D C -2.286 174.012 176.300 -0.003 0.000 1.248 125 D CA -2.311 51.705 54.000 0.027 0.000 0.903 125 D CB 2.253 43.076 40.800 0.039 0.000 1.544 125 D HN -0.074 nan 8.370 nan 0.000 0.543 126 P HA 0.016 nan 4.420 nan 0.000 0.245 126 P C 0.987 178.251 177.300 -0.059 0.000 1.212 126 P CA 0.194 63.263 63.100 -0.052 0.000 0.774 126 P CB 0.687 32.356 31.700 -0.052 0.000 0.999 127 R N 0.234 120.714 120.500 -0.034 0.000 2.112 127 R HA 0.092 4.432 4.340 0.000 0.000 0.216 127 R C 2.391 178.676 176.300 -0.026 0.000 1.080 127 R CA 1.538 57.621 56.100 -0.029 0.000 0.996 127 R CB -1.208 29.087 30.300 -0.008 0.000 0.902 127 R HN -0.033 nan 8.270 nan 0.000 0.449 128 S N 0.027 115.719 115.700 -0.013 0.000 2.348 128 S HA -0.004 4.466 4.470 0.000 0.000 0.219 128 S C 0.346 174.932 174.600 -0.024 0.000 1.033 128 S CA 1.025 59.223 58.200 -0.003 0.000 0.974 128 S CB -0.130 63.082 63.200 0.020 0.000 0.868 128 S HN 0.376 nan 8.310 nan 0.000 0.459 129 D N 1.671 122.043 120.400 -0.046 0.000 2.881 129 D HA 0.335 4.975 4.640 0.000 0.000 0.240 129 D C 1.024 177.223 176.300 -0.168 0.000 1.249 129 D CA 0.189 54.128 54.000 -0.101 0.000 0.839 129 D CB 0.465 41.212 40.800 -0.088 0.000 1.042 129 D HN 0.401 nan 8.370 nan 0.000 0.475 130 A N 0.452 123.189 122.820 -0.138 0.000 1.968 130 A HA -0.210 4.110 4.320 0.000 0.000 0.217 130 A C 2.170 179.621 177.584 -0.221 0.000 1.169 130 A CA 1.042 52.974 52.037 -0.176 0.000 0.638 130 A CB -0.084 18.835 19.000 -0.135 0.000 0.812 130 A HN 0.143 nan 8.150 nan 0.000 0.446 131 Q N 0.113 119.814 119.800 -0.165 0.000 2.079 131 Q HA 0.010 4.350 4.340 0.000 0.000 0.200 131 Q C 1.991 177.877 176.000 -0.190 0.000 0.974 131 Q CA 2.029 57.777 55.803 -0.092 0.000 0.840 131 Q CB -0.614 28.201 28.738 0.128 0.000 0.898 131 Q HN 0.528 nan 8.270 nan 0.000 0.430 132 A N 0.057 122.545 122.820 -0.553 0.000 1.972 132 A HA -0.117 4.203 4.320 0.000 0.000 0.219 132 A C 2.065 179.330 177.584 -0.533 0.000 1.169 132 A CA 1.434 53.053 52.037 -0.697 0.000 0.635 132 A CB -0.638 17.830 19.000 -0.886 0.000 0.810 132 A HN 0.486 nan 8.150 nan 0.000 0.446 133 I N -1.012 119.316 120.570 -0.403 0.000 2.406 133 I HA -0.175 3.995 4.170 0.000 0.000 0.249 133 I C 2.480 178.399 176.117 -0.330 0.000 1.122 133 I CA 1.472 62.565 61.300 -0.345 0.000 1.431 133 I CB -0.230 37.613 38.000 -0.261 0.000 1.087 133 I HN 0.333 nan 8.210 nan 0.000 0.424 134 K N 1.384 121.567 120.400 -0.363 0.000 2.057 134 K HA -0.194 4.127 4.320 0.000 0.000 0.207 134 K C 1.903 178.449 176.600 -0.090 0.000 1.049 134 K CA 1.558 57.658 56.287 -0.311 0.000 0.931 134 K CB 0.064 32.377 32.500 -0.312 0.000 0.714 134 K HN 0.331 nan 8.250 nan 0.000 0.440 135 E N -0.160 119.988 120.200 -0.088 0.000 2.107 135 E HA -0.137 4.213 4.350 0.000 0.000 0.191 135 E C 1.938 178.493 176.600 -0.074 0.000 0.982 135 E CA 0.858 57.294 56.400 0.060 0.000 0.809 135 E CB -0.029 29.821 29.700 0.251 0.000 0.756 135 E HN 0.391 nan 8.360 nan 0.000 0.459 136 A N 1.047 123.533 122.820 -0.556 0.000 1.873 136 A HA -0.123 4.197 4.320 0.000 0.000 0.215 136 A C 2.312 179.791 177.584 -0.175 0.000 1.186 136 A CA 1.424 53.062 52.037 -0.665 0.000 0.616 136 A CB -0.331 18.114 19.000 -0.925 0.000 0.823 136 A HN 0.102 nan 8.150 nan 0.000 0.442 137 S N -1.622 114.044 115.700 -0.057 0.000 2.453 137 S HA -0.072 4.399 4.470 0.000 0.000 0.231 137 S C 1.700 176.383 174.600 0.139 0.000 1.005 137 S CA 0.993 59.239 58.200 0.077 0.000 0.949 137 S CB -0.454 62.878 63.200 0.220 0.000 0.774 137 S HN 0.668 nan 8.310 nan 0.000 0.510 138 Y N 2.935 123.261 120.300 0.043 0.000 2.163 138 Y HA -0.104 4.446 4.550 0.000 0.000 0.288 138 Y C 2.034 177.973 175.900 0.064 0.000 1.136 138 Y CA 1.322 59.461 58.100 0.065 0.000 1.147 138 Y CB -0.518 37.984 38.460 0.070 0.000 0.987 138 Y HN 0.156 nan 8.280 nan 0.000 0.509 139 V N -1.459 118.383 119.914 -0.119 0.000 3.646 139 V HA 0.145 4.265 4.120 0.000 0.000 0.277 139 V C 0.123 176.179 176.094 -0.064 0.000 1.274 139 V CA 0.679 62.885 62.300 -0.157 0.000 1.164 139 V CB -1.211 30.629 31.823 0.028 0.000 0.926 139 V HN 0.598 nan 8.190 nan 0.000 0.442 140 N N 0.618 119.295 118.700 -0.039 0.000 2.814 140 N HA -0.136 4.604 4.740 0.000 0.000 0.247 140 N C -0.385 175.128 175.510 0.005 0.000 1.089 140 N CA 0.870 53.911 53.050 -0.015 0.000 0.682 140 N CB -1.278 37.192 38.487 -0.027 0.000 0.970 140 N HN 0.596 nan 8.380 nan 0.000 0.554 141 I N 1.462 122.039 120.570 0.011 0.000 2.378 141 I HA 0.345 4.515 4.170 0.000 0.000 0.291 141 I C -1.857 174.266 176.117 0.010 0.000 0.992 141 I CA -1.827 59.489 61.300 0.027 0.000 1.154 141 I CB 1.806 39.846 38.000 0.067 0.000 1.315 141 I HN -0.163 nan 8.210 nan 0.000 0.448 142 P HA 0.196 nan 4.420 nan 0.000 0.274 142 P C -0.909 176.401 177.300 0.016 0.000 1.231 142 P CA -0.213 62.897 63.100 0.017 0.000 0.790 142 P CB 1.476 33.189 31.700 0.021 0.000 0.951 143 V N 3.883 123.805 119.914 0.013 0.000 2.588 143 V HA 0.424 4.544 4.120 0.000 0.000 0.304 143 V C 0.317 176.420 176.094 0.015 0.000 1.042 143 V CA -0.730 61.574 62.300 0.008 0.000 0.877 143 V CB 1.902 33.719 31.823 -0.010 0.000 0.996 143 V HN 0.519 nan 8.190 nan 0.000 0.425 144 I N 3.707 124.288 120.570 0.018 0.000 2.493 144 I HA 0.905 5.075 4.170 0.000 0.000 0.298 144 I C -0.004 176.112 176.117 -0.001 0.000 0.998 144 I CA -0.222 61.080 61.300 0.004 0.000 1.137 144 I CB 1.700 39.700 38.000 0.000 0.000 1.310 144 I HN 0.803 nan 8.210 nan 0.000 0.445 145 A N 6.975 129.780 122.820 -0.025 0.000 2.564 145 A HA 0.776 5.096 4.320 0.000 0.000 0.288 145 A C -1.678 175.857 177.584 -0.082 0.000 1.164 145 A CA -0.747 51.271 52.037 -0.031 0.000 0.712 145 A CB 1.473 20.458 19.000 -0.024 0.000 1.303 145 A HN 0.643 nan 8.150 nan 0.000 0.418 146 L N 1.264 122.431 121.223 -0.093 0.000 2.282 146 L HA 0.557 4.897 4.340 0.000 0.000 0.288 146 L C -0.019 176.802 176.870 -0.081 0.000 1.033 146 L CA -0.534 54.222 54.840 -0.140 0.000 0.807 146 L CB 1.701 43.637 42.059 -0.205 0.000 1.209 146 L HN 0.789 nan 8.230 nan 0.000 0.423 147 T N -2.218 112.289 114.554 -0.078 0.000 2.756 147 T HA 0.388 4.738 4.350 0.000 0.000 0.290 147 T C -0.431 174.259 174.700 -0.018 0.000 0.985 147 T CA -0.858 61.227 62.100 -0.024 0.000 0.955 147 T CB 1.961 70.850 68.868 0.035 0.000 0.930 147 T HN 0.381 nan 8.240 nan 0.000 0.451 148 D N 1.486 121.888 120.400 0.003 0.000 2.466 148 D HA 0.379 5.019 4.640 0.000 0.000 0.262 148 D C 1.392 177.721 176.300 0.048 0.000 1.177 148 D CA -1.213 52.798 54.000 0.019 0.000 1.035 148 D CB 1.069 41.880 40.800 0.018 0.000 1.105 148 D HN 0.507 nan 8.370 nan 0.000 0.551 149 L N -0.122 121.136 121.223 0.060 0.000 2.179 149 L HA -0.005 4.335 4.340 0.000 0.000 0.208 149 L C 0.925 177.838 176.870 0.072 0.000 1.096 149 L CA 0.735 55.621 54.840 0.076 0.000 0.779 149 L CB -0.389 41.730 42.059 0.099 0.000 0.922 149 L HN 0.397 nan 8.230 nan 0.000 0.443 150 D N -1.185 119.254 120.400 0.065 0.000 2.706 150 D HA 0.007 4.647 4.640 0.000 0.000 0.236 150 D C 0.246 176.571 176.300 0.043 0.000 1.231 150 D CA 0.028 54.062 54.000 0.057 0.000 0.828 150 D CB 0.498 41.332 40.800 0.056 0.000 1.015 150 D HN -0.097 nan 8.370 nan 0.000 0.484 151 S N 1.557 117.283 115.700 0.043 0.000 2.653 151 S HA 0.405 4.875 4.470 0.000 0.000 0.272 151 S C -2.724 171.881 174.600 0.007 0.000 1.221 151 S CA -1.146 57.067 58.200 0.020 0.000 1.149 151 S CB 0.925 64.133 63.200 0.013 0.000 1.029 151 S HN 0.041 nan 8.310 nan 0.000 0.481 152 P HA 0.478 nan 4.420 nan 0.000 0.276 152 P C -0.811 176.402 177.300 -0.146 0.000 1.244 152 P CA -0.428 62.630 63.100 -0.070 0.000 0.801 152 P CB 1.358 33.051 31.700 -0.012 0.000 1.006 153 S N -0.299 115.211 115.700 -0.317 0.000 2.579 153 S HA 0.192 4.662 4.470 0.000 0.000 0.290 153 S C -0.231 174.227 174.600 -0.236 0.000 1.123 153 S CA -0.493 57.605 58.200 -0.169 0.000 0.894 153 S CB 0.852 63.983 63.200 -0.115 0.000 1.095 153 S HN 0.453 nan 8.310 nan 0.000 0.450 154 E N 2.297 122.484 120.200 -0.021 0.000 2.514 154 E HA 0.173 4.523 4.350 0.000 0.000 0.215 154 E C 0.161 176.685 176.600 -0.126 0.000 0.946 154 E CA 0.185 56.533 56.400 -0.087 0.000 1.038 154 E CB 0.221 29.830 29.700 -0.152 0.000 1.069 154 E HN 0.660 nan 8.360 nan 0.000 0.503 155 F N 0.974 120.888 119.950 -0.061 0.000 2.710 155 F HA 0.028 4.556 4.527 0.000 0.000 0.298 155 F C 0.988 176.758 175.800 -0.050 0.000 1.137 155 F CA 0.271 58.241 58.000 -0.050 0.000 1.444 155 F CB 0.470 39.432 39.000 -0.063 0.000 1.111 155 F HN -0.229 nan 8.300 nan 0.000 0.580 156 V N 1.152 121.132 119.914 0.111 0.000 2.465 156 V HA 0.062 4.182 4.120 0.000 0.000 0.279 156 V C 0.385 176.511 176.094 0.054 0.000 1.045 156 V CA -0.497 61.836 62.300 0.057 0.000 0.938 156 V CB 1.215 33.053 31.823 0.024 0.000 0.986 156 V HN 0.030 nan 8.190 nan 0.000 0.467 157 D N 2.784 123.209 120.400 0.042 0.000 2.121 157 D HA -0.002 4.638 4.640 0.000 0.000 0.209 157 D C 0.537 176.866 176.300 0.048 0.000 0.981 157 D CA 1.122 55.145 54.000 0.038 0.000 0.875 157 D CB 0.118 40.932 40.800 0.023 0.000 1.016 157 D HN 0.362 nan 8.370 nan 0.000 0.452 158 V N -0.002 119.928 119.914 0.027 0.000 2.483 158 V HA 0.666 4.786 4.120 0.000 0.000 0.295 158 V C -0.860 175.229 176.094 -0.010 0.000 1.035 158 V CA -0.521 61.785 62.300 0.010 0.000 0.896 158 V CB 1.112 32.929 31.823 -0.010 0.000 0.986 158 V HN 0.270 nan 8.190 nan 0.000 0.447 159 A N 6.659 129.457 122.820 -0.036 0.000 2.330 159 A HA 0.861 5.181 4.320 0.000 0.000 0.329 159 A C -0.692 176.781 177.584 -0.185 0.000 1.135 159 A CA -0.802 51.186 52.037 -0.083 0.000 0.817 159 A CB 1.239 20.221 19.000 -0.029 0.000 1.269 159 A HN 0.826 nan 8.150 nan 0.000 0.469 160 I N 1.847 122.297 120.570 -0.200 0.000 2.405 160 I HA 0.269 4.439 4.170 0.000 0.000 0.280 160 I C -2.481 173.486 176.117 -0.250 0.000 1.027 160 I CA -1.965 59.191 61.300 -0.239 0.000 1.161 160 I CB 1.834 39.688 38.000 -0.244 0.000 1.300 160 I HN 0.306 nan 8.210 nan 0.000 0.463 161 P HA 0.107 nan 4.420 nan 0.000 0.270 161 P C -0.579 176.635 177.300 -0.143 0.000 1.242 161 P CA 0.090 63.049 63.100 -0.236 0.000 0.768 161 P CB 0.487 32.005 31.700 -0.303 0.000 0.820 162 C N 3.962 123.196 119.300 -0.111 0.000 3.292 162 C HA 0.330 4.790 4.460 0.000 0.000 0.338 162 C C -0.895 174.056 174.990 -0.066 0.000 1.323 162 C CA -0.711 58.253 59.018 -0.090 0.000 1.232 162 C CB 1.529 29.182 27.740 -0.146 0.000 1.517 162 C HN 0.430 nan 8.230 nan 0.000 0.470 163 N N 2.371 121.045 118.700 -0.043 0.000 2.406 163 N HA 0.111 4.851 4.740 0.000 0.000 0.265 163 N C 0.645 176.131 175.510 -0.040 0.000 1.203 163 N CA 0.434 53.467 53.050 -0.027 0.000 0.945 163 N CB 0.354 38.831 38.487 -0.017 0.000 1.165 163 N HN 0.774 nan 8.380 nan 0.000 0.485 164 N N 3.161 121.846 118.700 -0.025 0.000 2.353 164 N HA 0.026 4.766 4.740 0.000 0.000 0.185 164 N C 0.864 176.407 175.510 0.055 0.000 1.098 164 N CA 0.534 53.580 53.050 -0.007 0.000 0.872 164 N CB 0.184 38.667 38.487 -0.007 0.000 0.970 164 N HN 0.418 nan 8.380 nan 0.000 0.467 165 R N -0.173 120.353 120.500 0.043 0.000 2.156 165 R HA 0.224 4.565 4.340 0.000 0.000 0.207 165 R C 0.950 177.260 176.300 0.016 0.000 1.040 165 R CA 0.557 56.698 56.100 0.068 0.000 1.013 165 R CB -0.077 30.255 30.300 0.053 0.000 0.931 165 R HN 0.188 nan 8.270 nan 0.000 0.465 166 G N 0.953 109.736 108.800 -0.027 0.000 2.442 166 G HA2 -0.014 3.946 3.960 0.000 0.000 0.249 166 G HA3 -0.014 3.946 3.960 0.000 0.000 0.249 166 G C 0.162 174.973 174.900 -0.149 0.000 1.263 166 G CA -0.349 44.701 45.100 -0.083 0.000 0.846 166 G HN 0.101 nan 8.290 nan 0.000 0.555 167 K N 0.597 120.796 120.400 -0.335 0.000 2.007 167 K HA -0.109 4.211 4.320 0.000 0.000 0.206 167 K C 1.982 178.395 176.600 -0.313 0.000 1.047 167 K CA 1.354 57.333 56.287 -0.513 0.000 0.937 167 K CB -0.071 31.924 32.500 -0.842 0.000 0.718 167 K HN 0.719 nan 8.250 nan 0.000 0.438 168 H N -0.596 118.412 119.070 -0.104 0.000 2.470 168 H HA 0.092 4.648 4.556 0.000 0.000 0.289 168 H C 2.131 177.426 175.328 -0.054 0.000 1.033 168 H CA 1.156 57.166 56.048 -0.063 0.000 1.331 168 H CB 0.168 29.901 29.762 -0.048 0.000 1.414 168 H HN 0.121 nan 8.280 nan 0.000 0.545 169 S N 1.005 116.743 115.700 0.064 0.000 2.356 169 S HA -0.116 4.354 4.470 0.000 0.000 0.223 169 S C 2.165 176.756 174.600 -0.014 0.000 1.032 169 S CA 1.465 59.677 58.200 0.019 0.000 1.005 169 S CB -0.246 62.953 63.200 -0.001 0.000 0.867 169 S HN 0.598 nan 8.310 nan 0.000 0.449 170 I N -0.039 120.535 120.570 0.006 0.000 2.928 170 I HA 0.163 4.333 4.170 0.000 0.000 0.266 170 I C 2.116 178.325 176.117 0.153 0.000 1.234 170 I CA 0.927 62.250 61.300 0.038 0.000 1.483 170 I CB -0.910 37.201 38.000 0.185 0.000 1.097 170 I HN 0.242 nan 8.210 nan 0.000 0.455 171 G N 2.198 111.057 108.800 0.098 0.000 2.408 171 G HA2 -0.065 3.895 3.960 0.000 0.000 0.217 171 G HA3 -0.065 3.895 3.960 0.000 0.000 0.217 171 G C 1.676 176.623 174.900 0.079 0.000 1.150 171 G CA 0.525 45.678 45.100 0.087 0.000 0.776 171 G HN 0.395 nan 8.290 nan 0.000 0.542 172 L N 0.346 121.588 121.223 0.032 0.000 2.131 172 L HA 0.062 4.402 4.340 0.000 0.000 0.206 172 L C 2.776 179.669 176.870 0.038 0.000 1.087 172 L CA 0.738 55.609 54.840 0.052 0.000 0.767 172 L CB -0.371 41.692 42.059 0.006 0.000 0.917 172 L HN 0.391 nan 8.230 nan 0.000 0.441 173 I N -3.584 116.940 120.570 -0.078 0.000 2.252 173 I HA -0.203 3.967 4.170 0.000 0.000 0.245 173 I C 2.119 178.088 176.117 -0.248 0.000 1.102 173 I CA 1.385 62.542 61.300 -0.239 0.000 1.385 173 I CB -0.700 37.036 38.000 -0.440 0.000 1.064 173 I HN 0.142 nan 8.210 nan 0.000 0.414 174 W N -0.158 121.098 121.300 -0.074 0.000 2.905 174 W HA 0.000 4.660 4.660 0.000 0.000 0.251 174 W C 2.358 178.928 176.519 0.084 0.000 1.305 174 W CA 0.397 57.679 57.345 -0.104 0.000 1.465 174 W CB -0.528 28.872 29.460 -0.100 0.000 1.122 174 W HN 0.288 nan 8.180 nan 0.000 0.659 175 Y N 0.811 121.195 120.300 0.140 0.000 2.184 175 Y HA -0.121 4.429 4.550 0.000 0.000 0.290 175 Y C 2.248 178.175 175.900 0.045 0.000 1.129 175 Y CA 1.620 59.767 58.100 0.079 0.000 1.144 175 Y CB -0.765 37.692 38.460 -0.006 0.000 0.995 175 Y HN -0.236 nan 8.280 nan 0.000 0.513 176 L N -0.660 120.457 121.223 -0.177 0.000 2.156 176 L HA -0.185 4.155 4.340 0.000 0.000 0.208 176 L C 2.401 179.166 176.870 -0.175 0.000 1.095 176 L CA 0.852 55.529 54.840 -0.271 0.000 0.770 176 L CB -0.523 41.432 42.059 -0.174 0.000 0.914 176 L HN 0.244 nan 8.230 nan 0.000 0.439 177 L N -0.427 120.744 121.223 -0.086 0.000 2.056 177 L HA -0.162 4.178 4.340 0.000 0.000 0.207 177 L C 2.872 179.873 176.870 0.219 0.000 1.078 177 L CA 1.143 55.990 54.840 0.011 0.000 0.749 177 L CB -0.667 41.330 42.059 -0.105 0.000 0.901 177 L HN 0.223 nan 8.230 nan 0.000 0.433 178 A N -0.111 122.896 122.820 0.312 0.000 1.933 178 A HA -0.232 4.088 4.320 0.000 0.000 0.218 178 A C 2.438 180.007 177.584 -0.026 0.000 1.175 178 A CA 1.647 53.835 52.037 0.252 0.000 0.628 178 A CB -0.536 18.616 19.000 0.253 0.000 0.814 178 A HN 0.331 nan 8.150 nan 0.000 0.444 179 R N -0.705 119.690 120.500 -0.175 0.000 2.115 179 R HA -0.084 4.256 4.340 0.000 0.000 0.226 179 R C 1.650 177.857 176.300 -0.154 0.000 1.100 179 R CA 1.270 57.212 56.100 -0.264 0.000 0.980 179 R CB -0.062 29.938 30.300 -0.500 0.000 0.875 179 R HN 0.436 nan 8.270 nan 0.000 0.445 180 E N 0.113 120.247 120.200 -0.110 0.000 2.170 180 E HA -0.099 4.251 4.350 0.000 0.000 0.191 180 E C 1.992 178.575 176.600 -0.029 0.000 0.981 180 E CA 1.272 57.626 56.400 -0.078 0.000 0.830 180 E CB 0.157 29.800 29.700 -0.094 0.000 0.775 180 E HN 0.355 nan 8.360 nan 0.000 0.470 181 V N -0.097 119.827 119.914 0.016 0.000 2.719 181 V HA -0.138 3.982 4.120 0.000 0.000 0.252 181 V C 2.318 178.436 176.094 0.040 0.000 1.065 181 V CA 1.146 63.471 62.300 0.042 0.000 1.086 181 V CB -0.914 30.962 31.823 0.088 0.000 0.700 181 V HN 0.152 nan 8.190 nan 0.000 0.467 182 L N 1.275 122.518 121.223 0.034 0.000 2.240 182 L HA 0.139 4.479 4.340 0.000 0.000 0.211 182 L C 2.542 179.432 176.870 0.033 0.000 1.106 182 L CA 1.931 56.812 54.840 0.069 0.000 0.793 182 L CB -1.200 40.899 42.059 0.066 0.000 0.927 182 L HN 0.407 nan 8.230 nan 0.000 0.446 183 R N -0.282 120.217 120.500 -0.002 0.000 2.276 183 R HA 0.111 4.452 4.340 0.000 0.000 0.196 183 R C 1.854 178.153 176.300 -0.002 0.000 0.961 183 R CA 0.369 56.466 56.100 -0.005 0.000 1.024 183 R CB -0.405 29.882 30.300 -0.022 0.000 0.940 183 R HN 0.379 nan 8.270 nan 0.000 0.480 184 L N 1.387 122.610 121.223 0.000 0.000 2.102 184 L HA 0.051 4.391 4.340 0.000 0.000 0.202 184 L C 2.404 179.278 176.870 0.007 0.000 1.076 184 L CA 1.557 56.397 54.840 0.000 0.000 0.761 184 L CB -0.572 41.486 42.059 -0.001 0.000 0.921 184 L HN 0.246 nan 8.230 nan 0.000 0.444 185 R N -0.099 120.410 120.500 0.015 0.000 2.061 185 R HA -0.060 4.280 4.340 0.000 0.000 0.230 185 R C 0.963 177.273 176.300 0.015 0.000 1.140 185 R CA 1.547 57.656 56.100 0.016 0.000 0.940 185 R CB -0.114 30.200 30.300 0.024 0.000 0.839 185 R HN 0.529 nan 8.270 nan 0.000 0.429 186 G N -1.093 107.722 108.800 0.025 0.000 2.188 186 G HA2 -0.004 3.956 3.960 0.000 0.000 0.112 186 G HA3 -0.004 3.956 3.960 0.000 0.000 0.112 186 G C -0.491 174.430 174.900 0.035 0.000 1.048 186 G CA -0.153 44.961 45.100 0.023 0.000 0.720 186 G HN 0.630 nan 8.290 nan 0.000 0.487 187 A N -0.566 122.292 122.820 0.063 0.000 2.299 187 A HA 0.953 5.273 4.320 0.000 0.000 0.332 187 A C -0.278 177.373 177.584 0.112 0.000 1.131 187 A CA -0.757 51.339 52.037 0.099 0.000 0.844 187 A CB 1.654 20.752 19.000 0.163 0.000 1.251 187 A HN 1.378 nan 8.150 nan 0.000 0.486 188 L N 0.923 122.223 121.223 0.129 0.000 2.325 188 L HA 0.605 4.945 4.340 0.000 0.000 0.279 188 L C -0.209 176.716 176.870 0.091 0.000 1.054 188 L CA -0.330 54.566 54.840 0.092 0.000 0.804 188 L CB 1.676 43.782 42.059 0.079 0.000 1.200 188 L HN 0.521 nan 8.230 nan 0.000 0.436 189 V N 5.014 124.940 119.914 0.020 0.000 2.368 189 V HA 0.499 4.620 4.120 0.000 0.000 0.266 189 V C -1.042 175.082 176.094 0.050 0.000 1.045 189 V CA 0.041 62.331 62.300 -0.017 0.000 0.899 189 V CB 0.888 32.690 31.823 -0.035 0.000 1.006 189 V HN 0.970 nan 8.190 nan 0.000 0.470 190 D N 4.464 124.908 120.400 0.073 0.000 2.859 190 D HA 0.500 5.140 4.640 0.000 0.000 0.223 190 D C 0.456 176.815 176.300 0.098 0.000 1.218 190 D CA -0.248 53.804 54.000 0.086 0.000 0.850 190 D CB 1.662 42.511 40.800 0.080 0.000 1.656 190 D HN 0.601 nan 8.370 nan 0.000 0.484 191 R N 0.438 120.994 120.500 0.093 0.000 3.733 191 R HA -0.168 4.172 4.340 0.000 0.000 0.375 191 R C -0.416 175.941 176.300 0.094 0.000 0.588 191 R CA 1.713 57.866 56.100 0.089 0.000 1.567 191 R CB -2.045 28.305 30.300 0.082 0.000 1.933 191 R HN 0.643 nan 8.270 nan 0.000 0.396 192 T N 0.369 114.992 114.554 0.114 0.000 2.779 192 T HA 0.478 4.828 4.350 0.000 0.000 0.296 192 T C 0.026 174.749 174.700 0.038 0.000 0.938 192 T CA -0.256 61.917 62.100 0.121 0.000 1.119 192 T CB 1.618 70.609 68.868 0.204 0.000 0.891 192 T HN 0.326 nan 8.240 nan 0.000 0.526 193 Q N 2.633 122.320 119.800 -0.188 0.000 2.615 193 Q HA 0.331 4.671 4.340 0.000 0.000 0.298 193 Q C -2.220 173.322 176.000 -0.763 0.000 1.023 193 Q CA -2.482 53.043 55.803 -0.463 0.000 0.768 193 Q CB 2.162 30.922 28.738 0.037 0.000 1.500 193 Q HN 0.233 nan 8.270 nan 0.000 0.441 194 P HA -0.105 nan 4.420 nan 0.000 0.226 194 P C 0.177 177.067 177.300 -0.682 0.000 1.153 194 P CA 1.203 63.728 63.100 -0.958 0.000 0.777 194 P CB 0.243 31.202 31.700 -1.235 0.000 0.794 195 W N -1.492 119.740 121.300 -0.112 0.000 2.872 195 W HA 0.189 4.849 4.660 0.000 0.000 0.266 195 W C 1.897 178.400 176.519 -0.028 0.000 1.276 195 W CA 0.273 57.594 57.345 -0.040 0.000 1.471 195 W CB -1.092 28.351 29.460 -0.027 0.000 1.071 195 W HN -0.053 nan 8.180 nan 0.000 0.619 196 S N 1.126 116.910 115.700 0.140 0.000 2.387 196 S HA -0.125 4.345 4.470 0.000 0.000 0.226 196 S C 1.733 176.376 174.600 0.071 0.000 1.026 196 S CA 0.971 59.231 58.200 0.100 0.000 0.972 196 S CB -0.232 63.013 63.200 0.076 0.000 0.814 196 S HN 0.190 nan 8.310 nan 0.000 0.477 197 I N 0.521 121.115 120.570 0.039 0.000 2.852 197 I HA 0.184 4.354 4.170 0.000 0.000 0.264 197 I C 0.856 177.015 176.117 0.070 0.000 1.179 197 I CA 0.178 61.520 61.300 0.070 0.000 1.480 197 I CB 0.073 38.139 38.000 0.109 0.000 1.111 197 I HN 0.268 nan 8.210 nan 0.000 0.441 198 M N 3.440 123.065 119.600 0.042 0.000 2.239 198 M HA 0.222 4.702 4.480 0.000 0.000 0.348 198 M C -2.157 174.182 176.300 0.065 0.000 1.239 198 M CA -1.580 53.744 55.300 0.039 0.000 1.114 198 M CB 0.483 33.085 32.600 0.004 0.000 1.641 198 M HN -0.124 nan 8.290 nan 0.000 0.453 199 P HA 0.098 nan 4.420 nan 0.000 0.272 199 P C -1.477 175.886 177.300 0.104 0.000 1.240 199 P CA -0.203 62.967 63.100 0.116 0.000 0.791 199 P CB 0.330 32.164 31.700 0.223 0.000 0.978 200 D N 1.018 121.479 120.400 0.102 0.000 2.348 200 D HA 0.354 4.994 4.640 0.000 0.000 0.249 200 D C 0.724 177.094 176.300 0.116 0.000 1.110 200 D CA -0.431 53.622 54.000 0.089 0.000 0.967 200 D CB 0.663 41.501 40.800 0.063 0.000 1.139 200 D HN 0.305 nan 8.370 nan 0.000 0.466 201 L N 0.000 121.282 121.223 0.098 0.000 2.949 201 L HA 0.000 4.340 4.340 0.000 0.000 0.249 201 L CA 0.000 54.909 54.840 0.115 0.000 0.813 201 L CB 0.000 42.135 42.059 0.127 0.000 0.961 201 L HN 0.000 nan 8.230 nan 0.000 0.502