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 2e5l_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.893 174.900 -0.012 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 3 N N -0.138 118.556 118.700 -0.009 0.000 2.671 3 N HA 0.638 5.378 4.740 0.000 0.000 0.303 3 N C -0.021 175.471 175.510 -0.029 0.000 1.277 3 N CA -0.719 52.319 53.050 -0.020 0.000 0.933 3 N CB 1.972 40.455 38.487 -0.008 0.000 1.190 3 N HN 0.517 nan 8.380 nan 0.000 0.600 4 K N -0.519 119.849 120.400 -0.054 0.000 4.232 4 K HA -0.113 4.207 4.320 0.000 0.000 0.452 4 K C 0.043 176.563 176.600 -0.134 0.000 0.364 4 K CA 1.115 57.357 56.287 -0.075 0.000 1.972 4 K CB -1.433 31.046 32.500 -0.035 0.000 0.506 4 K HN 1.040 nan 8.250 nan 0.000 0.498 5 I N -0.111 120.388 120.570 -0.117 0.000 7.450 5 I HA -0.227 3.943 4.170 0.000 0.000 0.126 5 I C -0.082 175.993 176.117 -0.069 0.000 1.839 5 I CA 1.060 62.288 61.300 -0.119 0.000 2.040 5 I CB -1.743 36.117 38.000 -0.232 0.000 3.653 5 I HN 0.478 nan 8.210 nan 0.000 0.170 6 H N 8.681 127.655 119.070 -0.161 0.000 3.041 6 H HA -0.062 4.494 4.556 0.000 0.000 0.218 6 H C -0.839 174.411 175.328 -0.131 0.000 0.705 6 H CA 0.723 56.649 56.048 -0.202 0.000 1.472 6 H CB 0.793 30.514 29.762 -0.068 0.000 1.391 6 H HN 0.555 nan 8.280 nan 0.000 0.444 7 P HA -0.326 nan 4.420 nan 0.000 0.219 7 P C 1.583 178.976 177.300 0.154 0.000 1.161 7 P CA 1.966 65.070 63.100 0.008 0.000 0.909 7 P CB 0.242 31.854 31.700 -0.147 0.000 0.793 8 I N 0.042 120.745 120.570 0.222 0.000 2.052 8 I HA -0.211 3.959 4.170 0.000 0.000 0.235 8 I C 2.857 179.063 176.117 0.149 0.000 1.046 8 I CA 2.079 63.519 61.300 0.233 0.000 1.308 8 I CB -1.740 36.490 38.000 0.384 0.000 1.031 8 I HN 0.030 nan 8.210 nan 0.000 0.395 9 G N 0.366 109.280 108.800 0.190 0.000 2.532 9 G HA2 -0.326 3.634 3.960 0.000 0.000 0.222 9 G HA3 -0.326 3.634 3.960 0.000 0.000 0.222 9 G C 1.513 176.464 174.900 0.085 0.000 1.102 9 G CA 0.678 45.776 45.100 -0.004 0.000 0.742 9 G HN 0.363 nan 8.290 nan 0.000 0.577 10 F N 0.861 120.789 119.950 -0.037 0.000 2.569 10 F HA 0.295 4.822 4.527 0.000 0.000 0.295 10 F C 2.424 178.179 175.800 -0.075 0.000 1.115 10 F CA 0.121 58.087 58.000 -0.057 0.000 1.450 10 F CB 0.053 39.020 39.000 -0.056 0.000 1.107 10 F HN 0.047 nan 8.300 nan 0.000 0.563 11 R N 0.155 120.550 120.500 -0.175 0.000 2.265 11 R HA 0.216 4.556 4.340 0.000 0.000 0.194 11 R C 0.519 176.646 176.300 -0.289 0.000 0.931 11 R CA 0.020 55.934 56.100 -0.310 0.000 1.032 11 R CB -0.181 29.982 30.300 -0.228 0.000 0.980 11 R HN 0.183 nan 8.270 nan 0.000 0.497 12 L N 0.846 121.869 121.223 -0.334 0.000 2.737 12 L HA 0.093 4.433 4.340 0.000 0.000 0.288 12 L C 0.947 177.556 176.870 -0.436 0.000 1.185 12 L CA 0.258 54.763 54.840 -0.559 0.000 1.127 12 L CB -0.354 41.142 42.059 -0.938 0.000 1.432 12 L HN 0.262 nan 8.230 nan 0.000 0.449 13 G N 1.155 109.782 108.800 -0.288 0.000 4.264 13 G HA2 0.065 4.025 3.960 0.000 0.000 0.204 13 G HA3 0.065 4.025 3.960 0.000 0.000 0.204 13 G C 0.718 175.552 174.900 -0.110 0.000 1.003 13 G CA -0.071 44.935 45.100 -0.157 0.000 0.998 13 G HN 0.206 nan 8.290 nan 0.000 0.361 14 I N 1.452 121.938 120.570 -0.140 0.000 3.649 14 I HA 0.307 4.477 4.170 0.000 0.000 0.234 14 I C 0.366 176.428 176.117 -0.093 0.000 1.053 14 I CA 1.366 62.607 61.300 -0.098 0.000 1.538 14 I CB -0.330 37.607 38.000 -0.106 0.000 1.445 14 I HN 0.044 nan 8.210 nan 0.000 0.464 15 T N 2.242 116.728 114.554 -0.112 0.000 2.906 15 T HA 0.645 4.995 4.350 0.000 0.000 0.302 15 T C -0.846 173.791 174.700 -0.104 0.000 1.002 15 T CA -0.417 61.630 62.100 -0.088 0.000 0.988 15 T CB 1.840 70.678 68.868 -0.051 0.000 0.972 15 T HN 0.259 nan 8.240 nan 0.000 0.447 16 R N 2.432 122.863 120.500 -0.115 0.000 6.815 16 R HA 0.013 4.353 4.340 0.000 0.000 0.270 16 R C -1.946 174.235 176.300 -0.197 0.000 0.799 16 R CA -0.125 55.900 56.100 -0.126 0.000 1.714 16 R CB -0.159 30.058 30.300 -0.138 0.000 1.269 16 R HN 0.653 nan 8.270 nan 0.000 0.811 17 D N 2.178 122.513 120.400 -0.108 0.000 2.451 17 D HA 0.279 4.919 4.640 0.000 0.000 0.259 17 D C -0.062 176.208 176.300 -0.051 0.000 1.201 17 D CA -0.015 53.955 54.000 -0.050 0.000 1.028 17 D CB 0.591 41.456 40.800 0.108 0.000 1.095 17 D HN 0.242 nan 8.370 nan 0.000 0.539 18 W N 0.702 121.993 121.300 -0.015 0.000 2.261 18 W HA 0.081 4.741 4.660 0.000 0.000 0.323 18 W C 1.168 177.676 176.519 -0.018 0.000 1.243 18 W CA -0.354 56.971 57.345 -0.033 0.000 1.210 18 W CB 0.516 29.928 29.460 -0.080 0.000 1.149 18 W HN 0.470 nan 8.180 nan 0.000 0.562 19 E N 1.082 121.407 120.200 0.208 0.000 2.515 19 E HA -0.098 4.252 4.350 0.000 0.000 0.201 19 E C 0.400 177.081 176.600 0.136 0.000 1.071 19 E CA 0.584 57.070 56.400 0.143 0.000 0.880 19 E CB 0.108 29.876 29.700 0.112 0.000 0.828 19 E HN 0.243 nan 8.360 nan 0.000 0.540 20 S N 0.494 116.260 115.700 0.111 0.000 2.461 20 S HA 0.273 4.743 4.470 0.000 0.000 0.245 20 S C -0.803 173.684 174.600 -0.188 0.000 1.039 20 S CA -1.184 57.043 58.200 0.046 0.000 1.077 20 S CB 0.543 63.786 63.200 0.072 0.000 1.171 20 S HN 0.204 nan 8.310 nan 0.000 0.433 21 R N 3.484 123.962 120.500 -0.038 0.000 2.288 21 R HA 0.819 5.159 4.340 0.000 0.000 0.326 21 R C -0.336 176.004 176.300 0.066 0.000 0.959 21 R CA -0.748 55.282 56.100 -0.117 0.000 0.834 21 R CB 0.724 31.051 30.300 0.045 0.000 1.157 21 R HN 0.805 nan 8.270 nan 0.000 0.470 22 W N 1.823 123.106 121.300 -0.029 0.000 2.955 22 W HA 0.411 5.071 4.660 0.000 0.000 0.428 22 W C -1.777 174.781 176.519 0.065 0.000 1.041 22 W CA -1.293 56.062 57.345 0.016 0.000 1.220 22 W CB 0.464 29.922 29.460 -0.004 0.000 1.459 22 W HN 0.403 nan 8.180 nan 0.000 0.618 23 Y N 1.171 121.788 120.300 0.528 0.000 2.581 23 Y HA 0.731 5.281 4.550 0.000 0.000 0.345 23 Y C -0.853 175.328 175.900 0.467 0.000 1.036 23 Y CA -0.556 57.759 58.100 0.360 0.000 1.042 23 Y CB 1.862 40.423 38.460 0.169 0.000 1.289 23 Y HN 0.785 nan 8.280 nan 0.000 0.471 24 A N 1.578 123.979 122.820 -0.698 0.000 2.599 24 A HA 0.690 5.010 4.320 0.000 0.000 0.290 24 A C -0.740 176.601 177.584 -0.405 0.000 1.101 24 A CA -0.300 51.603 52.037 -0.224 0.000 0.674 24 A CB 0.681 19.866 19.000 0.308 0.000 1.277 24 A HN 1.248 nan 8.150 nan 0.000 0.419 25 G N -0.356 108.431 108.800 -0.022 0.000 2.783 25 G HA2 0.467 4.427 3.960 0.000 0.000 0.182 25 G HA3 0.467 4.427 3.960 0.000 0.000 0.182 25 G C 0.255 175.171 174.900 0.028 0.000 1.516 25 G CA 0.111 45.228 45.100 0.029 0.000 1.079 25 G HN 0.588 nan 8.290 nan 0.000 0.573 26 K N -0.596 119.830 120.400 0.044 0.000 2.329 26 K HA 0.166 4.486 4.320 0.000 0.000 0.198 26 K C 2.133 178.775 176.600 0.069 0.000 1.085 26 K CA 0.372 56.675 56.287 0.026 0.000 0.961 26 K CB 0.115 32.619 32.500 0.007 0.000 0.971 26 K HN 0.294 nan 8.250 nan 0.000 0.502 27 K N 1.115 121.569 120.400 0.090 0.000 2.366 27 K HA 0.004 4.324 4.320 0.000 0.000 0.198 27 K C 1.786 178.523 176.600 0.228 0.000 1.044 27 K CA 0.885 57.251 56.287 0.132 0.000 0.973 27 K CB 0.242 32.804 32.500 0.103 0.000 0.767 27 K HN 0.163 nan 8.250 nan 0.000 0.475 28 Q N -1.304 118.605 119.800 0.183 0.000 2.423 28 Q HA 0.036 4.376 4.340 0.000 0.000 0.231 28 Q C 1.311 177.418 176.000 0.179 0.000 0.894 28 Q CA -0.005 55.913 55.803 0.192 0.000 0.938 28 Q CB -0.015 28.774 28.738 0.083 0.000 1.079 28 Q HN 0.206 nan 8.270 nan 0.000 0.552 29 Y N 3.150 123.484 120.300 0.057 0.000 1.977 29 Y HA -0.422 4.128 4.550 0.000 0.000 0.264 29 Y C 2.535 178.479 175.900 0.074 0.000 1.167 29 Y CA 2.720 60.880 58.100 0.100 0.000 1.102 29 Y CB -0.061 38.422 38.460 0.037 0.000 0.948 29 Y HN 0.057 nan 8.280 nan 0.000 0.489 30 R N -0.877 119.744 120.500 0.203 0.000 2.133 30 R HA -0.252 4.088 4.340 0.000 0.000 0.247 30 R C 1.864 178.106 176.300 -0.097 0.000 1.151 30 R CA 2.130 58.237 56.100 0.012 0.000 0.971 30 R CB -1.142 29.079 30.300 -0.133 0.000 0.866 30 R HN 0.484 nan 8.270 nan 0.000 0.447 31 H N 0.573 119.666 119.070 0.039 0.000 2.333 31 H HA -0.007 4.549 4.556 0.000 0.000 0.302 31 H C 2.248 177.549 175.328 -0.045 0.000 1.075 31 H CA 1.455 57.500 56.048 -0.005 0.000 1.348 31 H CB -0.292 29.460 29.762 -0.016 0.000 1.393 31 H HN 0.199 nan 8.280 nan 0.000 0.509 32 L N 0.606 121.850 121.223 0.034 0.000 1.956 32 L HA -0.211 4.129 4.340 0.000 0.000 0.216 32 L C 2.696 179.530 176.870 -0.061 0.000 1.073 32 L CA 1.196 55.953 54.840 -0.138 0.000 0.762 32 L CB -0.487 41.331 42.059 -0.402 0.000 0.889 32 L HN 0.148 nan 8.230 nan 0.000 0.433 33 L N -0.606 120.626 121.223 0.015 0.000 2.021 33 L HA -0.314 4.026 4.340 0.000 0.000 0.215 33 L C 2.477 179.377 176.870 0.050 0.000 1.074 33 L CA 1.732 56.617 54.840 0.076 0.000 0.760 33 L CB -0.341 41.714 42.059 -0.005 0.000 0.889 33 L HN 0.382 nan 8.230 nan 0.000 0.433 34 L N -0.481 120.762 121.223 0.034 0.000 2.043 34 L HA -0.302 4.038 4.340 0.000 0.000 0.212 34 L C 2.411 179.300 176.870 0.031 0.000 1.075 34 L CA 1.963 56.824 54.840 0.035 0.000 0.752 34 L CB -0.322 41.761 42.059 0.040 0.000 0.891 34 L HN 0.441 nan 8.230 nan 0.000 0.432 35 E N -0.409 119.803 120.200 0.021 0.000 2.150 35 E HA -0.216 4.134 4.350 0.000 0.000 0.193 35 E C 1.700 178.307 176.600 0.010 0.000 0.985 35 E CA 1.086 57.489 56.400 0.004 0.000 0.814 35 E CB 0.030 29.715 29.700 -0.024 0.000 0.752 35 E HN 0.557 nan 8.360 nan 0.000 0.466 36 D N 0.805 121.222 120.400 0.028 0.000 2.095 36 D HA -0.206 4.434 4.640 0.000 0.000 0.192 36 D C 1.887 178.222 176.300 0.058 0.000 0.990 36 D CA 1.020 55.058 54.000 0.063 0.000 0.836 36 D CB -0.354 40.535 40.800 0.148 0.000 0.979 36 D HN 0.107 nan 8.370 nan 0.000 0.447 37 Q N 0.191 120.026 119.800 0.058 0.000 2.268 37 Q HA -0.223 4.117 4.340 0.000 0.000 0.210 37 Q C 1.990 178.012 176.000 0.036 0.000 0.988 37 Q CA 1.179 57.011 55.803 0.048 0.000 0.883 37 Q CB 0.164 28.928 28.738 0.044 0.000 0.911 37 Q HN 0.046 nan 8.270 nan 0.000 0.430 38 R N 0.236 120.753 120.500 0.029 0.000 2.096 38 R HA -0.084 4.256 4.340 0.000 0.000 0.235 38 R C 2.220 178.531 176.300 0.018 0.000 1.127 38 R CA 0.983 57.095 56.100 0.020 0.000 0.968 38 R CB -0.768 29.541 30.300 0.013 0.000 0.861 38 R HN 0.434 nan 8.270 nan 0.000 0.440 39 I N 0.851 121.434 120.570 0.022 0.000 2.091 39 I HA -0.332 3.838 4.170 0.000 0.000 0.239 39 I C 2.382 178.515 176.117 0.026 0.000 1.061 39 I CA 1.533 62.846 61.300 0.022 0.000 1.317 39 I CB -0.324 37.692 38.000 0.027 0.000 1.031 39 I HN 0.154 nan 8.210 nan 0.000 0.401 40 R N 0.729 121.250 120.500 0.035 0.000 2.152 40 R HA -0.095 4.245 4.340 0.000 0.000 0.232 40 R C 2.048 178.364 176.300 0.026 0.000 1.117 40 R CA 1.237 57.359 56.100 0.037 0.000 0.981 40 R CB -0.789 29.539 30.300 0.046 0.000 0.870 40 R HN 0.436 nan 8.270 nan 0.000 0.451 41 G N 0.324 109.136 108.800 0.021 0.000 2.916 41 G HA2 -0.030 3.930 3.960 0.000 0.000 0.205 41 G HA3 -0.030 3.930 3.960 0.000 0.000 0.205 41 G C 1.115 176.019 174.900 0.006 0.000 1.163 41 G CA 0.173 45.279 45.100 0.011 0.000 0.821 41 G HN 0.183 nan 8.290 nan 0.000 0.515 42 L N -1.728 119.501 121.223 0.011 0.000 2.746 42 L HA 0.282 4.622 4.340 0.000 0.000 0.230 42 L C 2.435 179.314 176.870 0.015 0.000 1.034 42 L CA 0.014 54.859 54.840 0.008 0.000 0.922 42 L CB -0.091 41.972 42.059 0.007 0.000 1.496 42 L HN 0.106 nan 8.230 nan 0.000 0.498 43 L N 0.512 121.748 121.223 0.022 0.000 1.989 43 L HA -0.229 4.111 4.340 0.000 0.000 0.211 43 L C 2.346 179.242 176.870 0.043 0.000 1.071 43 L CA 1.752 56.610 54.840 0.030 0.000 0.749 43 L CB -0.417 41.661 42.059 0.032 0.000 0.890 43 L HN 0.262 nan 8.230 nan 0.000 0.431 44 E N -0.237 119.988 120.200 0.041 0.000 2.085 44 E HA -0.225 4.125 4.350 0.000 0.000 0.194 44 E C 2.230 178.852 176.600 0.036 0.000 0.994 44 E CA 1.014 57.444 56.400 0.050 0.000 0.801 44 E CB 0.014 29.728 29.700 0.024 0.000 0.743 44 E HN 0.305 nan 8.360 nan 0.000 0.453 45 K N 0.780 121.182 120.400 0.004 0.000 1.984 45 K HA -0.109 4.211 4.320 0.000 0.000 0.209 45 K C 2.013 178.624 176.600 0.019 0.000 1.046 45 K CA 1.116 57.392 56.287 -0.018 0.000 0.934 45 K CB -0.207 32.279 32.500 -0.024 0.000 0.717 45 K HN 0.114 nan 8.250 nan 0.000 0.438 46 E N 0.523 120.740 120.200 0.029 0.000 2.112 46 E HA -0.055 4.295 4.350 0.000 0.000 0.190 46 E C 1.416 178.052 176.600 0.060 0.000 0.979 46 E CA 0.511 56.933 56.400 0.037 0.000 0.814 46 E CB -0.031 29.681 29.700 0.021 0.000 0.762 46 E HN 0.086 nan 8.360 nan 0.000 0.460 47 L N 1.406 122.669 121.223 0.068 0.000 2.779 47 L HA 0.035 4.375 4.340 0.000 0.000 0.239 47 L C 1.369 178.306 176.870 0.112 0.000 1.245 47 L CA 0.056 54.936 54.840 0.067 0.000 1.064 47 L CB -0.756 41.329 42.059 0.044 0.000 1.350 47 L HN 0.009 nan 8.230 nan 0.000 0.455 48 Y N 1.152 121.440 120.300 -0.021 0.000 2.070 48 Y HA -0.293 4.257 4.550 0.000 0.000 0.279 48 Y C 2.680 178.562 175.900 -0.030 0.000 1.134 48 Y CA 1.620 59.703 58.100 -0.028 0.000 1.113 48 Y CB -0.438 38.001 38.460 -0.034 0.000 0.981 48 Y HN 0.420 nan 8.280 nan 0.000 0.487 49 S N 0.176 115.825 115.700 -0.084 0.000 2.500 49 S HA -0.090 4.380 4.470 0.000 0.000 0.239 49 S C 2.031 176.550 174.600 -0.136 0.000 0.989 49 S CA 0.656 58.751 58.200 -0.175 0.000 0.951 49 S CB -0.894 62.271 63.200 -0.057 0.000 0.759 49 S HN 0.480 nan 8.310 nan 0.000 0.523 50 A N 1.524 124.294 122.820 -0.083 0.000 2.119 50 A HA 0.461 4.781 4.320 0.000 0.000 0.217 50 A C 1.609 179.150 177.584 -0.072 0.000 1.153 50 A CA 0.568 52.571 52.037 -0.056 0.000 0.692 50 A CB -1.245 17.742 19.000 -0.021 0.000 0.799 50 A HN 1.625 nan 8.150 nan 0.000 0.458 51 G N -0.012 108.717 108.800 -0.118 0.000 2.546 51 G HA2 -0.093 3.867 3.960 0.000 0.000 0.285 51 G HA3 -0.093 3.867 3.960 0.000 0.000 0.285 51 G C -0.063 174.808 174.900 -0.049 0.000 1.105 51 G CA 0.052 45.086 45.100 -0.109 0.000 1.189 51 G HN 1.432 nan 8.290 nan 0.000 0.534 52 L N -0.925 120.277 121.223 -0.034 0.000 2.453 52 L HA 0.846 5.186 4.340 0.000 0.000 0.261 52 L C 0.980 177.861 176.870 0.019 0.000 1.179 52 L CA 0.166 55.016 54.840 0.016 0.000 0.813 52 L CB 1.262 43.346 42.059 0.041 0.000 1.110 52 L HN 0.741 nan 8.230 nan 0.000 0.466 53 A N 1.615 124.468 122.820 0.054 0.000 1.808 53 A HA 0.401 4.721 4.320 0.000 0.000 0.190 53 A C 0.725 178.342 177.584 0.056 0.000 1.822 53 A CA -0.240 51.819 52.037 0.037 0.000 1.090 53 A CB 0.258 19.276 19.000 0.029 0.000 1.004 53 A HN 0.750 nan 8.150 nan 0.000 0.602 54 R N -0.940 119.633 120.500 0.122 0.000 2.867 54 R HA 0.657 4.997 4.340 0.000 0.000 0.268 54 R C -1.995 174.421 176.300 0.193 0.000 1.014 54 R CA -0.412 55.774 56.100 0.143 0.000 0.946 54 R CB 2.346 32.719 30.300 0.121 0.000 1.208 54 R HN 0.130 nan 8.270 nan 0.000 0.477 55 V N 2.834 122.841 119.914 0.155 0.000 2.467 55 V HA 0.163 4.283 4.120 0.000 0.000 0.260 55 V C -1.221 174.948 176.094 0.125 0.000 0.963 55 V CA -0.715 61.657 62.300 0.119 0.000 0.856 55 V CB 0.885 32.760 31.823 0.086 0.000 1.087 55 V HN 0.766 nan 8.190 nan 0.000 0.467 56 D N 2.947 123.434 120.400 0.145 0.000 2.423 56 D HA 0.374 5.014 4.640 0.000 0.000 0.238 56 D C -0.110 176.259 176.300 0.116 0.000 1.142 56 D CA 0.744 54.827 54.000 0.139 0.000 0.884 56 D CB 0.924 41.812 40.800 0.146 0.000 1.199 56 D HN 0.351 nan 8.370 nan 0.000 0.438 57 I N 1.724 122.382 120.570 0.147 0.000 2.563 57 I HA 0.118 4.288 4.170 0.000 0.000 0.281 57 I C -0.531 175.725 176.117 0.232 0.000 1.110 57 I CA -0.496 60.905 61.300 0.168 0.000 1.073 57 I CB 1.403 39.525 38.000 0.203 0.000 1.215 57 I HN 0.168 nan 8.210 nan 0.000 0.460 58 E N 6.167 126.463 120.200 0.160 0.000 2.146 58 E HA 0.443 4.793 4.350 0.000 0.000 0.282 58 E C -0.486 176.176 176.600 0.103 0.000 0.989 58 E CA -0.734 55.766 56.400 0.166 0.000 0.799 58 E CB 1.855 31.619 29.700 0.107 0.000 1.088 58 E HN 0.356 nan 8.360 nan 0.000 0.397 59 R N 1.220 121.784 120.500 0.105 0.000 2.782 59 R HA 0.833 5.173 4.340 0.000 0.000 0.258 59 R C -0.418 175.873 176.300 -0.015 0.000 1.055 59 R CA -0.599 55.447 56.100 -0.091 0.000 1.065 59 R CB 1.852 31.867 30.300 -0.476 0.000 1.172 59 R HN 0.614 nan 8.270 nan 0.000 0.510 60 A N -0.475 122.308 122.820 -0.061 0.000 2.573 60 A HA 0.577 4.897 4.320 0.000 0.000 0.310 60 A C 0.078 177.634 177.584 -0.046 0.000 1.142 60 A CA 0.022 52.047 52.037 -0.019 0.000 0.620 60 A CB -0.057 18.941 19.000 -0.003 0.000 1.382 60 A HN 0.643 nan 8.150 nan 0.000 0.545 61 A N 0.006 122.811 122.820 -0.024 0.000 2.766 61 A HA -0.194 4.126 4.320 0.000 0.000 0.199 61 A C 1.226 178.781 177.584 -0.049 0.000 1.073 61 A CA 2.549 54.569 52.037 -0.028 0.000 1.016 61 A CB -1.022 17.967 19.000 -0.018 0.000 0.765 61 A HN 0.758 nan 8.150 nan 0.000 0.562 62 D N -0.916 119.458 120.400 -0.043 0.000 2.355 62 D HA 0.036 4.676 4.640 0.000 0.000 0.206 62 D C -0.147 176.121 176.300 -0.053 0.000 1.010 62 D CA -0.093 53.877 54.000 -0.050 0.000 0.875 62 D CB -0.202 40.575 40.800 -0.038 0.000 0.966 62 D HN 0.353 nan 8.370 nan 0.000 0.512 63 N N 1.164 119.838 118.700 -0.043 0.000 2.508 63 N HA 0.187 4.927 4.740 0.000 0.000 0.264 63 N C -0.106 175.374 175.510 -0.049 0.000 1.216 63 N CA 0.222 53.249 53.050 -0.038 0.000 0.943 63 N CB 2.168 40.641 38.487 -0.023 0.000 1.113 63 N HN -0.168 nan 8.380 nan 0.000 0.447 64 V N -0.376 119.512 119.914 -0.043 0.000 3.087 64 V HA 0.757 4.877 4.120 0.000 0.000 0.306 64 V C -0.947 175.134 176.094 -0.021 0.000 1.187 64 V CA -0.994 61.279 62.300 -0.046 0.000 0.999 64 V CB 2.067 33.849 31.823 -0.068 0.000 1.049 64 V HN 0.805 nan 8.190 nan 0.000 0.431 65 A N 2.348 125.165 122.820 -0.005 0.000 2.446 65 A HA 0.770 5.090 4.320 0.000 0.000 0.282 65 A C -1.347 176.248 177.584 0.017 0.000 1.102 65 A CA -0.394 51.646 52.037 0.006 0.000 0.737 65 A CB 1.645 20.652 19.000 0.012 0.000 1.212 65 A HN 0.716 nan 8.150 nan 0.000 0.434 66 V N 3.324 123.241 119.914 0.006 0.000 2.294 66 V HA 0.322 4.442 4.120 0.000 0.000 0.272 66 V C 0.222 176.308 176.094 -0.013 0.000 1.027 66 V CA -0.096 62.211 62.300 0.011 0.000 0.823 66 V CB 1.199 33.028 31.823 0.010 0.000 1.030 66 V HN 0.881 nan 8.190 nan 0.000 0.457 67 T N 5.183 119.724 114.554 -0.022 0.000 2.749 67 T HA 0.411 4.761 4.350 0.000 0.000 0.295 67 T C -0.067 174.546 174.700 -0.146 0.000 0.936 67 T CA -0.156 61.886 62.100 -0.097 0.000 1.060 67 T CB 1.086 69.888 68.868 -0.111 0.000 0.904 67 T HN 0.308 nan 8.240 nan 0.000 0.500 68 V N 5.222 125.037 119.914 -0.166 0.000 2.357 68 V HA 0.234 4.354 4.120 0.000 0.000 0.284 68 V C 0.066 176.046 176.094 -0.191 0.000 1.018 68 V CA -1.004 61.222 62.300 -0.124 0.000 0.841 68 V CB 0.886 32.686 31.823 -0.038 0.000 0.991 68 V HN 0.834 nan 8.190 nan 0.000 0.437 69 H N 3.886 122.965 119.070 0.015 0.000 2.864 69 H HA 0.442 4.998 4.556 0.000 0.000 0.281 69 H C -0.392 174.936 175.328 -0.000 0.000 1.093 69 H CA 0.069 56.122 56.048 0.007 0.000 1.453 69 H CB 1.498 31.265 29.762 0.009 0.000 1.462 69 H HN 0.399 nan 8.280 nan 0.000 0.480 70 V N 1.892 121.859 119.914 0.089 0.000 2.864 70 V HA 0.319 4.439 4.120 0.000 0.000 0.314 70 V C 1.059 177.173 176.094 0.034 0.000 1.073 70 V CA -0.549 61.776 62.300 0.043 0.000 0.956 70 V CB 1.775 33.605 31.823 0.012 0.000 1.023 70 V HN 0.829 nan 8.190 nan 0.000 0.435 71 A N 2.456 125.279 122.820 0.006 0.000 1.898 71 A HA 0.093 4.413 4.320 0.000 0.000 0.214 71 A C 1.084 178.662 177.584 -0.010 0.000 1.183 71 A CA 0.877 52.910 52.037 -0.007 0.000 0.622 71 A CB -0.049 18.933 19.000 -0.030 0.000 0.824 71 A HN 0.776 nan 8.150 nan 0.000 0.444 72 K N 0.249 120.639 120.400 -0.017 0.000 2.724 72 K HA 0.221 4.541 4.320 0.000 0.000 0.198 72 K C -2.310 174.282 176.600 -0.013 0.000 1.099 72 K CA -1.655 54.621 56.287 -0.018 0.000 1.025 72 K CB 1.283 33.765 32.500 -0.030 0.000 1.509 72 K HN 0.225 nan 8.250 nan 0.000 0.564 73 P HA -0.208 nan 4.420 nan 0.000 0.217 73 P C 1.169 178.464 177.300 -0.009 0.000 1.148 73 P CA 1.247 64.343 63.100 -0.007 0.000 0.828 73 P CB 0.133 31.830 31.700 -0.005 0.000 0.783 74 G N -0.529 108.265 108.800 -0.009 0.000 2.843 74 G HA2 0.032 3.992 3.960 0.000 0.000 0.205 74 G HA3 0.032 3.992 3.960 0.000 0.000 0.205 74 G C 1.198 176.093 174.900 -0.009 0.000 1.160 74 G CA 0.175 45.270 45.100 -0.008 0.000 0.819 74 G HN 0.255 nan 8.290 nan 0.000 0.516 75 V N -0.859 119.049 119.914 -0.010 0.000 2.996 75 V HA -0.021 4.099 4.120 0.000 0.000 0.235 75 V C 2.613 178.703 176.094 -0.007 0.000 1.205 75 V CA 0.662 62.956 62.300 -0.010 0.000 1.225 75 V CB 0.266 32.081 31.823 -0.014 0.000 0.995 75 V HN 0.156 nan 8.190 nan 0.000 0.484 76 V N 0.922 120.832 119.914 -0.007 0.000 2.295 76 V HA -0.224 3.896 4.120 0.000 0.000 0.246 76 V C 2.412 178.502 176.094 -0.007 0.000 1.049 76 V CA 1.788 64.085 62.300 -0.006 0.000 1.024 76 V CB -0.745 31.074 31.823 -0.008 0.000 0.648 76 V HN 0.357 nan 8.190 nan 0.000 0.447 77 I N 0.426 120.992 120.570 -0.008 0.000 2.127 77 I HA 0.022 4.192 4.170 0.000 0.000 0.241 77 I C 1.605 177.718 176.117 -0.006 0.000 1.075 77 I CA 1.895 63.190 61.300 -0.008 0.000 1.334 77 I CB -1.999 35.996 38.000 -0.008 0.000 1.040 77 I HN 0.571 nan 8.210 nan 0.000 0.405 78 G N 1.255 110.051 108.800 -0.006 0.000 2.568 78 G HA2 -0.260 3.700 3.960 0.000 0.000 0.222 78 G HA3 -0.260 3.700 3.960 0.000 0.000 0.222 78 G C 0.117 175.014 174.900 -0.005 0.000 1.321 78 G CA -0.056 45.041 45.100 -0.005 0.000 0.893 78 G HN 0.660 nan 8.290 nan 0.000 0.569 79 R N 0.581 121.079 120.500 -0.004 0.000 2.309 79 R HA 0.501 4.841 4.340 0.000 0.000 0.331 79 R C 1.369 177.666 176.300 -0.004 0.000 1.116 79 R CA 0.631 56.729 56.100 -0.004 0.000 0.970 79 R CB 0.294 30.592 30.300 -0.004 0.000 1.024 79 R HN 2.559 nan 8.270 nan 0.000 0.472 80 G N 1.869 110.667 108.800 -0.004 0.000 2.205 80 G HA2 -0.302 3.658 3.960 0.000 0.000 0.269 80 G HA3 -0.302 3.658 3.960 0.000 0.000 0.269 80 G C 0.730 175.627 174.900 -0.005 0.000 0.977 80 G CA 0.375 45.473 45.100 -0.004 0.000 0.652 80 G HN 1.655 nan 8.290 nan 0.000 0.539 81 G N -0.879 107.918 108.800 -0.005 0.000 2.245 81 G HA2 0.256 4.216 3.960 0.000 0.000 0.116 81 G HA3 0.256 4.216 3.960 0.000 0.000 0.116 81 G C 0.367 175.264 174.900 -0.005 0.000 1.054 81 G CA 1.039 46.136 45.100 -0.006 0.000 0.728 81 G HN 1.524 nan 8.290 nan 0.000 0.483 82 E N 0.265 120.462 120.200 -0.005 0.000 2.127 82 E HA 0.170 4.520 4.350 0.000 0.000 0.191 82 E C 2.083 178.680 176.600 -0.004 0.000 0.964 82 E CA 0.912 57.309 56.400 -0.004 0.000 0.832 82 E CB -0.187 29.510 29.700 -0.004 0.000 0.790 82 E HN 0.370 nan 8.360 nan 0.000 0.465 83 R N 0.534 121.031 120.500 -0.004 0.000 2.062 83 R HA 0.053 4.393 4.340 0.000 0.000 0.229 83 R C 2.451 178.748 176.300 -0.004 0.000 1.128 83 R CA 1.370 57.468 56.100 -0.003 0.000 0.960 83 R CB -0.421 29.877 30.300 -0.003 0.000 0.855 83 R HN 0.417 nan 8.270 nan 0.000 0.432 84 I N 1.014 121.580 120.570 -0.006 0.000 2.423 84 I HA -0.290 3.880 4.170 0.000 0.000 0.254 84 I C 2.250 178.362 176.117 -0.007 0.000 1.151 84 I CA 1.292 62.587 61.300 -0.007 0.000 1.421 84 I CB -0.131 37.864 38.000 -0.009 0.000 1.079 84 I HN 0.152 nan 8.210 nan 0.000 0.431 85 R N 0.793 121.289 120.500 -0.007 0.000 2.070 85 R HA -0.129 4.211 4.340 0.000 0.000 0.233 85 R C 2.061 178.357 176.300 -0.006 0.000 1.137 85 R CA 2.331 58.427 56.100 -0.007 0.000 0.945 85 R CB -1.081 29.215 30.300 -0.006 0.000 0.845 85 R HN 0.269 nan 8.270 nan 0.000 0.430 86 V N 1.305 121.216 119.914 -0.005 0.000 2.231 86 V HA -0.288 3.832 4.120 0.000 0.000 0.248 86 V C 2.394 178.485 176.094 -0.005 0.000 1.054 86 V CA 2.243 64.540 62.300 -0.005 0.000 1.015 86 V CB -0.659 31.162 31.823 -0.003 0.000 0.638 86 V HN 0.339 nan 8.190 nan 0.000 0.444 87 L N -0.733 120.487 121.223 -0.004 0.000 2.263 87 L HA -0.240 4.100 4.340 0.000 0.000 0.216 87 L C 2.712 179.579 176.870 -0.005 0.000 1.111 87 L CA 1.574 56.412 54.840 -0.003 0.000 0.773 87 L CB -0.634 41.423 42.059 -0.002 0.000 0.906 87 L HN 0.299 nan 8.230 nan 0.000 0.439 88 R N -0.356 120.140 120.500 -0.007 0.000 2.066 88 R HA -0.112 4.228 4.340 0.000 0.000 0.224 88 R C 2.249 178.543 176.300 -0.009 0.000 1.122 88 R CA 1.014 57.109 56.100 -0.009 0.000 0.974 88 R CB -0.081 30.213 30.300 -0.010 0.000 0.871 88 R HN 0.330 nan 8.270 nan 0.000 0.435 89 E N 0.723 120.918 120.200 -0.008 0.000 2.047 89 E HA -0.173 4.177 4.350 0.000 0.000 0.191 89 E C 1.621 178.216 176.600 -0.008 0.000 0.987 89 E CA 0.921 57.316 56.400 -0.009 0.000 0.799 89 E CB 0.233 29.929 29.700 -0.008 0.000 0.752 89 E HN 0.125 nan 8.360 nan 0.000 0.449 90 E N 0.541 120.737 120.200 -0.007 0.000 2.331 90 E HA -0.179 4.171 4.350 0.000 0.000 0.199 90 E C 2.018 178.614 176.600 -0.006 0.000 1.008 90 E CA 0.488 56.884 56.400 -0.006 0.000 0.843 90 E CB -0.022 29.676 29.700 -0.004 0.000 0.761 90 E HN 0.386 nan 8.360 nan 0.000 0.507 91 L N -0.381 120.837 121.223 -0.007 0.000 2.145 91 L HA 0.056 4.396 4.340 0.000 0.000 0.201 91 L C 2.181 179.044 176.870 -0.012 0.000 1.075 91 L CA 1.199 56.034 54.840 -0.008 0.000 0.773 91 L CB -0.193 41.861 42.059 -0.008 0.000 0.936 91 L HN 0.001 nan 8.230 nan 0.000 0.451 92 A N -0.248 122.564 122.820 -0.014 0.000 2.067 92 A HA -0.138 4.182 4.320 0.000 0.000 0.219 92 A C 2.116 179.691 177.584 -0.016 0.000 1.158 92 A CA 1.032 53.059 52.037 -0.017 0.000 0.661 92 A CB -0.376 18.614 19.000 -0.017 0.000 0.801 92 A HN 0.317 nan 8.150 nan 0.000 0.452 93 K N -0.374 120.018 120.400 -0.013 0.000 2.152 93 K HA -0.084 4.236 4.320 0.000 0.000 0.206 93 K C 1.787 178.380 176.600 -0.012 0.000 1.048 93 K CA 1.058 57.338 56.287 -0.012 0.000 0.933 93 K CB -0.524 31.971 32.500 -0.009 0.000 0.721 93 K HN 0.612 nan 8.250 nan 0.000 0.447 94 L N 0.674 121.889 121.223 -0.012 0.000 2.115 94 L HA -0.029 4.311 4.340 0.000 0.000 0.200 94 L C 0.621 177.481 176.870 -0.018 0.000 1.094 94 L CA 0.830 55.663 54.840 -0.012 0.000 0.769 94 L CB -0.186 41.867 42.059 -0.009 0.000 0.931 94 L HN 0.131 nan 8.230 nan 0.000 0.455 95 T N -1.415 113.126 114.554 -0.022 0.000 2.749 95 T HA 0.381 4.731 4.350 0.000 0.000 0.295 95 T C 0.425 175.106 174.700 -0.032 0.000 0.936 95 T CA -0.363 61.719 62.100 -0.031 0.000 1.060 95 T CB 1.123 69.970 68.868 -0.036 0.000 0.904 95 T HN 0.337 nan 8.240 nan 0.000 0.500 96 G N 2.748 111.526 108.800 -0.036 0.000 3.636 96 G HA2 0.324 4.284 3.960 0.000 0.000 0.260 96 G HA3 0.324 4.284 3.960 0.000 0.000 0.260 96 G C 0.750 175.625 174.900 -0.041 0.000 1.014 96 G CA -0.742 44.337 45.100 -0.035 0.000 1.797 96 G HN 0.622 nan 8.290 nan 0.000 0.637 97 K N 0.436 120.811 120.400 -0.042 0.000 2.491 97 K HA 0.105 4.425 4.320 0.000 0.000 0.211 97 K C 0.708 177.284 176.600 -0.040 0.000 1.210 97 K CA -0.547 55.711 56.287 -0.049 0.000 1.003 97 K CB 0.314 32.775 32.500 -0.064 0.000 1.009 97 K HN 0.453 nan 8.250 nan 0.000 0.577 98 N N 1.789 120.469 118.700 -0.033 0.000 2.525 98 N HA -0.169 4.571 4.740 0.000 0.000 0.283 98 N C -1.238 174.256 175.510 -0.028 0.000 1.259 98 N CA 0.547 53.581 53.050 -0.027 0.000 0.689 98 N CB -0.626 37.846 38.487 -0.025 0.000 0.899 98 N HN 0.038 nan 8.380 nan 0.000 0.541 99 V N 1.845 121.744 119.914 -0.026 0.000 2.680 99 V HA 0.876 4.996 4.120 0.000 0.000 0.309 99 V C 0.609 176.691 176.094 -0.019 0.000 1.052 99 V CA 0.108 62.393 62.300 -0.025 0.000 0.908 99 V CB 1.663 33.468 31.823 -0.031 0.000 1.001 99 V HN 0.623 nan 8.190 nan 0.000 0.431 100 A N 5.947 128.757 122.820 -0.017 0.000 2.327 100 A HA 0.716 5.036 4.320 0.000 0.000 0.255 100 A C -0.392 177.184 177.584 -0.014 0.000 1.099 100 A CA -0.392 51.637 52.037 -0.014 0.000 0.801 100 A CB 0.524 19.517 19.000 -0.012 0.000 1.062 100 A HN 1.421 nan 8.150 nan 0.000 0.496 101 L N 1.797 123.011 121.223 -0.016 0.000 2.568 101 L HA 0.286 4.626 4.340 0.000 0.000 0.262 101 L C -0.982 175.872 176.870 -0.027 0.000 0.980 101 L CA -0.503 54.325 54.840 -0.019 0.000 0.882 101 L CB 0.835 42.885 42.059 -0.016 0.000 1.198 101 L HN 0.785 nan 8.230 nan 0.000 0.425 102 N N 2.148 120.827 118.700 -0.036 0.000 2.463 102 N HA 0.518 5.258 4.740 0.000 0.000 0.270 102 N C -1.134 174.332 175.510 -0.074 0.000 1.205 102 N CA -0.252 52.770 53.050 -0.047 0.000 0.974 102 N CB 2.482 40.941 38.487 -0.047 0.000 1.197 102 N HN 0.279 nan 8.380 nan 0.000 0.504 103 V N 1.978 121.847 119.914 -0.074 0.000 2.569 103 V HA 0.226 4.346 4.120 0.000 0.000 0.301 103 V C -0.830 175.213 176.094 -0.086 0.000 1.044 103 V CA -0.606 61.640 62.300 -0.089 0.000 0.874 103 V CB 1.810 33.603 31.823 -0.050 0.000 1.002 103 V HN 0.536 nan 8.190 nan 0.000 0.424 104 Q N 3.306 123.024 119.800 -0.136 0.000 2.357 104 Q HA 0.382 4.722 4.340 0.000 0.000 0.266 104 Q C -0.258 175.776 176.000 0.057 0.000 1.021 104 Q CA -0.423 55.353 55.803 -0.046 0.000 0.784 104 Q CB 2.701 31.409 28.738 -0.049 0.000 1.243 104 Q HN 0.794 nan 8.270 nan 0.000 0.465 105 E N 1.794 122.022 120.200 0.046 0.000 2.442 105 E HA 0.011 4.361 4.350 0.000 0.000 0.262 105 E C -0.768 175.880 176.600 0.080 0.000 1.004 105 E CA -0.114 56.315 56.400 0.050 0.000 0.928 105 E CB 0.778 30.493 29.700 0.026 0.000 0.937 105 E HN 0.255 nan 8.360 nan 0.000 0.446 106 V N 5.498 125.449 119.914 0.062 0.000 2.372 106 V HA 0.009 4.129 4.120 0.000 0.000 0.261 106 V C 0.043 176.147 176.094 0.017 0.000 1.055 106 V CA -0.087 62.239 62.300 0.044 0.000 0.930 106 V CB 0.838 32.675 31.823 0.024 0.000 1.031 106 V HN 0.680 nan 8.190 nan 0.000 0.479 107 Q N 5.021 124.829 119.800 0.012 0.000 2.388 107 Q HA 0.133 4.473 4.340 0.000 0.000 0.246 107 Q C 0.251 176.247 176.000 -0.008 0.000 1.246 107 Q CA 0.068 55.872 55.803 0.002 0.000 0.895 107 Q CB -0.237 28.502 28.738 0.001 0.000 1.510 107 Q HN 0.690 nan 8.270 nan 0.000 0.503 108 N N 2.319 121.015 118.700 -0.007 0.000 2.413 108 N HA -0.104 4.636 4.740 0.000 0.000 0.282 108 N C -2.182 173.319 175.510 -0.016 0.000 1.368 108 N CA -0.049 52.994 53.050 -0.012 0.000 0.627 108 N CB 0.096 38.575 38.487 -0.012 0.000 0.899 108 N HN 0.348 nan 8.380 nan 0.000 0.517 109 P HA -0.115 nan 4.420 nan 0.000 0.223 109 P C 0.699 177.985 177.300 -0.024 0.000 1.144 109 P CA 0.865 63.951 63.100 -0.024 0.000 0.783 109 P CB 0.295 31.978 31.700 -0.028 0.000 0.771 110 N N -0.104 118.585 118.700 -0.017 0.000 2.409 110 N HA 0.015 4.755 4.740 0.000 0.000 0.179 110 N C 1.583 177.087 175.510 -0.009 0.000 1.032 110 N CA 0.704 53.747 53.050 -0.012 0.000 0.898 110 N CB -0.327 38.155 38.487 -0.007 0.000 0.971 110 N HN 0.309 nan 8.380 nan 0.000 0.441 111 L N -0.210 121.006 121.223 -0.013 0.000 2.607 111 L HA 0.204 4.544 4.340 0.000 0.000 0.228 111 L C 0.085 176.946 176.870 -0.015 0.000 1.123 111 L CA 0.097 54.931 54.840 -0.010 0.000 0.890 111 L CB 0.270 42.320 42.059 -0.016 0.000 1.103 111 L HN -0.180 nan 8.230 nan 0.000 0.468 112 S N 0.603 116.289 115.700 -0.023 0.000 2.512 112 S HA 0.392 4.862 4.470 0.000 0.000 0.291 112 S C 1.355 175.934 174.600 -0.035 0.000 1.151 112 S CA -0.110 58.071 58.200 -0.032 0.000 1.120 112 S CB 1.408 64.583 63.200 -0.042 0.000 1.029 112 S HN 0.327 nan 8.310 nan 0.000 0.485 113 A N 6.093 128.896 122.820 -0.028 0.000 1.935 113 A HA -0.187 4.133 4.320 0.000 0.000 0.224 113 A C -0.486 177.050 177.584 -0.080 0.000 1.324 113 A CA 2.166 54.178 52.037 -0.042 0.000 0.686 113 A CB -1.982 16.995 19.000 -0.038 0.000 0.837 113 A HN 0.529 nan 8.150 nan 0.000 0.481 114 P HA -0.162 nan 4.420 nan 0.000 0.214 114 P C 1.609 178.861 177.300 -0.081 0.000 1.163 114 P CA 1.183 64.227 63.100 -0.094 0.000 0.889 114 P CB -0.182 31.481 31.700 -0.062 0.000 0.790 115 L N -1.079 120.105 121.223 -0.064 0.000 2.012 115 L HA -0.184 4.156 4.340 0.000 0.000 0.210 115 L C 2.395 179.225 176.870 -0.067 0.000 1.073 115 L CA 1.505 56.304 54.840 -0.067 0.000 0.748 115 L CB -1.242 40.783 42.059 -0.057 0.000 0.891 115 L HN -0.129 nan 8.230 nan 0.000 0.431 116 V N 0.203 120.086 119.914 -0.052 0.000 2.250 116 V HA -0.390 3.730 4.120 0.000 0.000 0.250 116 V C 2.789 178.856 176.094 -0.044 0.000 1.060 116 V CA 2.041 64.318 62.300 -0.039 0.000 1.030 116 V CB -1.321 30.490 31.823 -0.021 0.000 0.643 116 V HN 0.534 nan 8.190 nan 0.000 0.445 117 A N -0.338 122.447 122.820 -0.060 0.000 1.873 117 A HA -0.328 3.992 4.320 0.000 0.000 0.218 117 A C 2.215 179.752 177.584 -0.079 0.000 1.193 117 A CA 2.340 54.335 52.037 -0.069 0.000 0.629 117 A CB -0.643 18.291 19.000 -0.110 0.000 0.826 117 A HN 0.682 nan 8.150 nan 0.000 0.447 118 Q N -1.211 118.536 119.800 -0.089 0.000 2.077 118 Q HA -0.287 4.053 4.340 0.000 0.000 0.206 118 Q C 2.309 178.261 176.000 -0.080 0.000 0.989 118 Q CA 1.800 57.553 55.803 -0.083 0.000 0.853 118 Q CB -0.334 28.349 28.738 -0.093 0.000 0.907 118 Q HN 0.607 nan 8.270 nan 0.000 0.418 119 R N 0.929 121.382 120.500 -0.080 0.000 2.113 119 R HA -0.194 4.146 4.340 0.000 0.000 0.244 119 R C 2.097 178.359 176.300 -0.063 0.000 1.142 119 R CA 1.879 57.933 56.100 -0.075 0.000 0.953 119 R CB -0.677 29.591 30.300 -0.054 0.000 0.860 119 R HN 0.183 nan 8.270 nan 0.000 0.438 120 V N 0.551 120.441 119.914 -0.040 0.000 2.237 120 V HA -0.207 3.913 4.120 0.000 0.000 0.245 120 V C 2.416 178.490 176.094 -0.034 0.000 1.046 120 V CA 1.883 64.172 62.300 -0.018 0.000 1.007 120 V CB -1.440 30.383 31.823 0.000 0.000 0.638 120 V HN 0.556 nan 8.190 nan 0.000 0.445 121 A N 0.366 123.160 122.820 -0.044 0.000 1.873 121 A HA -0.392 3.928 4.320 0.000 0.000 0.219 121 A C 2.146 179.699 177.584 -0.051 0.000 1.269 121 A CA 2.770 54.780 52.037 -0.045 0.000 0.671 121 A CB -1.015 17.950 19.000 -0.059 0.000 0.842 121 A HN 0.667 nan 8.150 nan 0.000 0.460 122 E N -0.758 119.404 120.200 -0.063 0.000 2.114 122 E HA -0.282 4.068 4.350 0.000 0.000 0.199 122 E C 2.263 178.757 176.600 -0.177 0.000 1.008 122 E CA 1.495 57.838 56.400 -0.094 0.000 0.810 122 E CB -0.312 29.319 29.700 -0.115 0.000 0.739 122 E HN 0.719 nan 8.360 nan 0.000 0.456 123 Q N 0.017 119.695 119.800 -0.204 0.000 2.234 123 Q HA -0.144 4.196 4.340 0.000 0.000 0.206 123 Q C 2.267 178.179 176.000 -0.146 0.000 0.980 123 Q CA 0.950 56.555 55.803 -0.331 0.000 0.869 123 Q CB -0.041 28.605 28.738 -0.152 0.000 0.912 123 Q HN 0.475 nan 8.270 nan 0.000 0.436 124 I N 0.008 120.557 120.570 -0.035 0.000 2.716 124 I HA -0.137 4.033 4.170 0.000 0.000 0.259 124 I C 1.717 177.851 176.117 0.028 0.000 1.172 124 I CA 0.731 62.062 61.300 0.051 0.000 1.478 124 I CB -0.274 37.767 38.000 0.068 0.000 1.104 124 I HN 0.174 nan 8.210 nan 0.000 0.439 125 E N 1.288 121.466 120.200 -0.037 0.000 2.152 125 E HA -0.082 4.268 4.350 0.000 0.000 0.192 125 E C 1.720 178.293 176.600 -0.045 0.000 0.983 125 E CA 0.497 56.867 56.400 -0.050 0.000 0.818 125 E CB 0.000 29.664 29.700 -0.060 0.000 0.758 125 E HN 0.391 nan 8.360 nan 0.000 0.467 126 R N 0.723 121.167 120.500 -0.094 0.000 2.343 126 R HA 0.074 4.414 4.340 0.000 0.000 0.202 126 R C 0.121 176.505 176.300 0.141 0.000 1.023 126 R CA 0.143 56.198 56.100 -0.076 0.000 1.084 126 R CB -0.150 29.932 30.300 -0.364 0.000 0.956 126 R HN 0.124 nan 8.270 nan 0.000 0.478 127 R N -1.933 118.654 120.500 0.144 0.000 3.951 127 R HA -0.188 4.152 4.340 0.000 0.000 0.352 127 R C -0.274 176.226 176.300 0.334 0.000 1.178 127 R CA 0.591 56.819 56.100 0.213 0.000 0.949 127 R CB -1.931 28.468 30.300 0.165 0.000 1.452 127 R HN 0.059 nan 8.270 nan 0.000 0.540 128 F N 0.840 120.815 119.950 0.042 0.000 2.646 128 F HA 0.135 4.662 4.527 0.000 0.000 0.313 128 F C 1.647 177.473 175.800 0.044 0.000 1.256 128 F CA -0.095 57.927 58.000 0.037 0.000 1.354 128 F CB 0.089 39.105 39.000 0.027 0.000 1.159 128 F HN 0.124 nan 8.300 nan 0.000 0.589 129 A N 1.160 124.056 122.820 0.127 0.000 2.376 129 A HA 0.463 4.783 4.320 0.000 0.000 0.298 129 A C 0.905 178.552 177.584 0.104 0.000 1.271 129 A CA -0.547 51.529 52.037 0.064 0.000 0.926 129 A CB -0.287 18.700 19.000 -0.023 0.000 1.141 129 A HN 0.581 nan 8.150 nan 0.000 0.539 130 V N 4.210 124.185 119.914 0.101 0.000 2.215 130 V HA -0.346 3.774 4.120 0.000 0.000 0.249 130 V C 2.672 178.811 176.094 0.075 0.000 1.054 130 V CA 2.520 64.876 62.300 0.092 0.000 1.012 130 V CB -1.140 30.729 31.823 0.076 0.000 0.639 130 V HN 1.056 nan 8.190 nan 0.000 0.448 131 R N -0.023 120.512 120.500 0.058 0.000 2.115 131 R HA -0.249 4.091 4.340 0.000 0.000 0.239 131 R C 2.616 178.946 176.300 0.051 0.000 1.133 131 R CA 2.457 58.588 56.100 0.053 0.000 0.935 131 R CB -0.290 30.035 30.300 0.042 0.000 0.853 131 R HN 0.502 nan 8.270 nan 0.000 0.433 132 R N -0.304 120.223 120.500 0.044 0.000 2.073 132 R HA -0.101 4.239 4.340 0.000 0.000 0.234 132 R C 2.417 178.752 176.300 0.058 0.000 1.134 132 R CA 1.366 57.489 56.100 0.039 0.000 0.952 132 R CB -0.496 29.814 30.300 0.017 0.000 0.850 132 R HN 0.321 nan 8.270 nan 0.000 0.433 133 A N 1.355 124.226 122.820 0.085 0.000 1.948 133 A HA -0.196 4.124 4.320 0.000 0.000 0.220 133 A C 2.146 179.775 177.584 0.075 0.000 1.177 133 A CA 1.471 53.575 52.037 0.111 0.000 0.636 133 A CB -0.571 18.517 19.000 0.147 0.000 0.815 133 A HN 0.222 nan 8.150 nan 0.000 0.449 134 I N -0.816 119.792 120.570 0.063 0.000 2.193 134 I HA -0.237 3.933 4.170 0.000 0.000 0.240 134 I C 2.463 178.602 176.117 0.038 0.000 1.084 134 I CA 1.496 62.824 61.300 0.046 0.000 1.365 134 I CB -0.388 37.639 38.000 0.045 0.000 1.064 134 I HN 0.278 nan 8.210 nan 0.000 0.410 135 K N 0.695 121.120 120.400 0.041 0.000 2.020 135 K HA -0.253 4.067 4.320 0.000 0.000 0.212 135 K C 2.138 178.758 176.600 0.034 0.000 1.050 135 K CA 1.577 57.886 56.287 0.037 0.000 0.929 135 K CB -0.345 32.179 32.500 0.039 0.000 0.714 135 K HN 0.429 nan 8.250 nan 0.000 0.443 136 Q N 0.256 120.079 119.800 0.038 0.000 2.096 136 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 136 Q C 2.335 178.355 176.000 0.032 0.000 0.982 136 Q CA 1.478 57.303 55.803 0.037 0.000 0.850 136 Q CB -0.350 28.415 28.738 0.046 0.000 0.901 136 Q HN 0.376 nan 8.270 nan 0.000 0.422 137 A N 0.864 123.705 122.820 0.034 0.000 1.884 137 A HA -0.204 4.116 4.320 0.000 0.000 0.219 137 A C 2.426 180.023 177.584 0.022 0.000 1.197 137 A CA 2.046 54.098 52.037 0.026 0.000 0.637 137 A CB -0.980 18.035 19.000 0.025 0.000 0.827 137 A HN 0.233 nan 8.150 nan 0.000 0.450 138 V N -0.161 119.766 119.914 0.021 0.000 2.343 138 V HA -0.323 3.797 4.120 0.000 0.000 0.247 138 V C 2.615 178.723 176.094 0.023 0.000 1.051 138 V CA 2.239 64.552 62.300 0.020 0.000 1.036 138 V CB -1.026 30.805 31.823 0.014 0.000 0.654 138 V HN 0.637 nan 8.190 nan 0.000 0.451 139 Q N -0.330 119.484 119.800 0.024 0.000 2.119 139 Q HA -0.176 4.164 4.340 0.000 0.000 0.201 139 Q C 2.511 178.523 176.000 0.020 0.000 0.972 139 Q CA 1.284 57.101 55.803 0.023 0.000 0.847 139 Q CB -0.229 28.523 28.738 0.023 0.000 0.903 139 Q HN 0.600 nan 8.270 nan 0.000 0.433 140 R N -0.012 120.499 120.500 0.019 0.000 2.117 140 R HA -0.155 4.185 4.340 0.000 0.000 0.243 140 R C 2.275 178.582 176.300 0.012 0.000 1.143 140 R CA 1.672 57.781 56.100 0.014 0.000 0.968 140 R CB -0.396 29.911 30.300 0.012 0.000 0.863 140 R HN 0.153 nan 8.270 nan 0.000 0.444 141 V N -0.012 119.912 119.914 0.016 0.000 2.488 141 V HA -0.167 3.953 4.120 0.000 0.000 0.246 141 V C 2.151 178.255 176.094 0.017 0.000 1.046 141 V CA 1.239 63.549 62.300 0.017 0.000 1.053 141 V CB -0.395 31.444 31.823 0.027 0.000 0.679 141 V HN 0.147 nan 8.190 nan 0.000 0.458 142 M N 0.535 120.148 119.600 0.022 0.000 2.067 142 M HA -0.122 4.358 4.480 0.000 0.000 0.260 142 M C 2.176 178.485 176.300 0.014 0.000 1.069 142 M CA 1.882 57.195 55.300 0.022 0.000 1.117 142 M CB -0.808 31.808 32.600 0.027 0.000 1.334 142 M HN 0.485 nan 8.290 nan 0.000 0.407 143 E N -0.571 119.636 120.200 0.012 0.000 2.049 143 E HA -0.235 4.115 4.350 0.000 0.000 0.198 143 E C 1.701 178.303 176.600 0.003 0.000 1.007 143 E CA 2.196 58.601 56.400 0.008 0.000 0.809 143 E CB -0.045 29.660 29.700 0.009 0.000 0.749 143 E HN 0.623 nan 8.360 nan 0.000 0.450 144 S N -0.556 115.145 115.700 0.002 0.000 2.361 144 S HA 0.007 4.477 4.470 0.000 0.000 0.214 144 S C 1.526 176.121 174.600 -0.008 0.000 1.034 144 S CA 0.868 59.066 58.200 -0.003 0.000 1.025 144 S CB -0.584 62.613 63.200 -0.004 0.000 0.996 144 S HN 0.472 nan 8.310 nan 0.000 0.422 145 G N 0.477 109.271 108.800 -0.011 0.000 2.890 145 G HA2 0.565 4.525 3.960 0.000 0.000 0.199 145 G HA3 0.565 4.525 3.960 0.000 0.000 0.199 145 G C -0.109 174.778 174.900 -0.022 0.000 1.729 145 G CA 0.011 45.098 45.100 -0.022 0.000 0.767 145 G HN 1.454 nan 8.290 nan 0.000 0.804 146 A N -0.545 122.256 122.820 -0.032 0.000 2.132 146 A HA -0.070 4.250 4.320 0.000 0.000 0.570 146 A C 0.780 178.347 177.584 -0.029 0.000 0.379 146 A CA 1.264 53.286 52.037 -0.026 0.000 0.549 146 A CB -0.632 18.377 19.000 0.015 0.000 3.263 146 A HN 0.533 nan 8.150 nan 0.000 0.453 147 K N 1.041 121.393 120.400 -0.080 0.000 2.374 147 K HA 0.331 4.651 4.320 0.000 0.000 0.196 147 K C 0.804 177.540 176.600 0.226 0.000 1.023 147 K CA 0.878 57.140 56.287 -0.042 0.000 1.103 147 K CB 0.712 33.004 32.500 -0.346 0.000 0.848 147 K HN 1.681 nan 8.250 nan 0.000 0.528 148 G N 0.529 109.471 108.800 0.238 0.000 2.476 148 G HA2 0.489 4.449 3.960 0.000 0.000 0.309 148 G HA3 0.489 4.449 3.960 0.000 0.000 0.309 148 G C -1.727 173.285 174.900 0.187 0.000 1.575 148 G CA -0.493 44.765 45.100 0.263 0.000 0.913 148 G HN 0.104 nan 8.290 nan 0.000 0.623 149 A N 1.355 124.237 122.820 0.104 0.000 2.437 149 A HA 1.041 5.361 4.320 0.000 0.000 0.292 149 A C -0.368 177.224 177.584 0.013 0.000 1.173 149 A CA -0.815 51.267 52.037 0.075 0.000 0.785 149 A CB 2.383 21.415 19.000 0.053 0.000 1.351 149 A HN 1.341 nan 8.150 nan 0.000 0.431 150 K N -0.055 120.352 120.400 0.010 0.000 2.609 150 K HA 0.490 4.810 4.320 0.000 0.000 0.261 150 K C -2.415 174.180 176.600 -0.009 0.000 0.945 150 K CA -0.348 55.874 56.287 -0.107 0.000 0.898 150 K CB 1.597 33.944 32.500 -0.255 0.000 1.349 150 K HN 0.639 nan 8.250 nan 0.000 0.420 151 V N 5.304 125.158 119.914 -0.099 0.000 2.789 151 V HA 0.627 4.747 4.120 0.000 0.000 0.311 151 V C -0.473 175.573 176.094 -0.079 0.000 1.073 151 V CA -0.685 61.607 62.300 -0.013 0.000 0.921 151 V CB 1.933 33.759 31.823 0.005 0.000 1.009 151 V HN 0.688 nan 8.190 nan 0.000 0.426 152 I N 2.814 123.397 120.570 0.020 0.000 3.206 152 I HA 0.748 4.918 4.170 0.000 0.000 0.313 152 I C -1.094 175.073 176.117 0.084 0.000 1.103 152 I CA -1.083 60.229 61.300 0.021 0.000 0.985 152 I CB 2.532 40.578 38.000 0.076 0.000 1.240 152 I HN 0.274 nan 8.210 nan 0.000 0.464 153 V N 0.867 120.839 119.914 0.097 0.000 3.049 153 V HA 0.202 4.322 4.120 0.000 0.000 0.309 153 V C 0.459 176.627 176.094 0.123 0.000 1.148 153 V CA -0.174 62.193 62.300 0.112 0.000 0.990 153 V CB 2.303 34.181 31.823 0.092 0.000 1.039 153 V HN 0.979 nan 8.190 nan 0.000 0.430 154 S N 2.750 118.530 115.700 0.134 0.000 2.326 154 S HA 0.381 4.851 4.470 0.000 0.000 0.211 154 S C 0.699 175.357 174.600 0.097 0.000 1.031 154 S CA 0.791 59.066 58.200 0.126 0.000 0.985 154 S CB -0.083 63.204 63.200 0.146 0.000 0.961 154 S HN 1.837 nan 8.310 nan 0.000 0.436 155 G N -1.293 107.559 108.800 0.087 0.000 2.506 155 G HA2 0.538 4.498 3.960 0.000 0.000 0.292 155 G HA3 0.538 4.498 3.960 0.000 0.000 0.292 155 G C -1.134 173.789 174.900 0.037 0.000 1.425 155 G CA -0.850 44.285 45.100 0.059 0.000 0.788 155 G HN 0.359 nan 8.290 nan 0.000 0.490 156 R N -0.990 119.504 120.500 -0.009 0.000 3.332 156 R HA -0.148 4.192 4.340 0.000 0.000 0.263 156 R C 0.275 176.497 176.300 -0.131 0.000 1.053 156 R CA 0.412 56.454 56.100 -0.096 0.000 0.705 156 R CB -1.780 28.447 30.300 -0.122 0.000 1.166 156 R HN 0.538 nan 8.270 nan 0.000 0.427 157 I N 1.179 121.717 120.570 -0.053 0.000 2.845 157 I HA -0.097 4.073 4.170 0.000 0.000 0.290 157 I C 1.688 177.760 176.117 -0.075 0.000 1.202 157 I CA 1.747 63.034 61.300 -0.021 0.000 1.406 157 I CB 0.252 38.256 38.000 0.006 0.000 1.383 157 I HN 0.671 nan 8.210 nan 0.000 0.549 158 G N 4.772 113.539 108.800 -0.054 0.000 2.198 158 G HA2 -0.195 3.765 3.960 0.000 0.000 0.260 158 G HA3 -0.195 3.765 3.960 0.000 0.000 0.260 158 G C 0.905 175.635 174.900 -0.283 0.000 1.025 158 G CA 0.370 45.432 45.100 -0.063 0.000 0.769 158 G HN 1.589 nan 8.290 nan 0.000 0.507 159 G N -1.667 106.680 108.800 -0.754 0.000 2.221 159 G HA2 0.162 4.122 3.960 0.000 0.000 0.265 159 G HA3 0.162 4.122 3.960 0.000 0.000 0.265 159 G C 0.986 175.592 174.900 -0.489 0.000 1.041 159 G CA 1.013 45.371 45.100 -1.236 0.000 0.807 159 G HN 2.275 nan 8.290 nan 0.000 0.502 160 A N -0.724 121.920 122.820 -0.293 0.000 2.275 160 A HA 0.617 4.937 4.320 0.000 0.000 0.276 160 A C 1.247 178.760 177.584 -0.118 0.000 1.232 160 A CA 1.071 53.019 52.037 -0.149 0.000 0.814 160 A CB 0.257 19.201 19.000 -0.093 0.000 1.145 160 A HN 0.601 nan 8.150 nan 0.000 0.508 161 E N -1.529 118.634 120.200 -0.063 0.000 2.481 161 E HA 0.055 4.405 4.350 0.000 0.000 0.198 161 E C -0.443 176.143 176.600 -0.023 0.000 1.027 161 E CA 0.080 56.459 56.400 -0.035 0.000 0.900 161 E CB 0.172 29.861 29.700 -0.019 0.000 0.993 161 E HN 0.511 nan 8.360 nan 0.000 0.482 162 Q N 0.716 120.501 119.800 -0.026 0.000 2.397 162 Q HA 0.343 4.683 4.340 0.000 0.000 0.260 162 Q C -1.165 174.828 176.000 -0.011 0.000 1.002 162 Q CA -0.376 55.420 55.803 -0.012 0.000 0.716 162 Q CB 1.830 30.564 28.738 -0.007 0.000 1.258 162 Q HN 0.183 nan 8.270 nan 0.000 0.477 163 A N 3.546 126.365 122.820 -0.002 0.000 2.546 163 A HA 0.250 4.570 4.320 0.000 0.000 0.243 163 A C 0.149 177.744 177.584 0.019 0.000 1.063 163 A CA 0.577 52.619 52.037 0.008 0.000 0.757 163 A CB 0.339 19.354 19.000 0.026 0.000 0.991 163 A HN 0.674 nan 8.150 nan 0.000 0.503 164 R N 0.344 120.859 120.500 0.026 0.000 3.018 164 R HA 0.731 5.071 4.340 0.000 0.000 0.243 164 R C -1.036 175.300 176.300 0.061 0.000 1.315 164 R CA -0.755 55.368 56.100 0.039 0.000 1.039 164 R CB 1.808 32.127 30.300 0.031 0.000 1.315 164 R HN 0.617 nan 8.270 nan 0.000 0.492 165 T N 1.003 115.604 114.554 0.078 0.000 2.841 165 T HA 0.209 4.559 4.350 0.000 0.000 0.285 165 T C -1.196 173.585 174.700 0.134 0.000 0.991 165 T CA -0.582 61.583 62.100 0.110 0.000 0.966 165 T CB 1.643 70.589 68.868 0.130 0.000 0.962 165 T HN 0.352 nan 8.240 nan 0.000 0.438 166 E N 2.156 122.432 120.200 0.125 0.000 2.115 166 E HA 0.359 4.709 4.350 0.000 0.000 0.282 166 E C -1.463 175.231 176.600 0.157 0.000 0.987 166 E CA -0.509 55.974 56.400 0.138 0.000 0.797 166 E CB 0.593 30.351 29.700 0.097 0.000 1.086 166 E HN 0.559 nan 8.360 nan 0.000 0.397 167 W N 3.979 125.296 121.300 0.028 0.000 2.365 167 W HA 0.643 5.303 4.660 0.000 0.000 0.316 167 W C -0.776 175.754 176.519 0.019 0.000 1.164 167 W CA -0.156 57.201 57.345 0.019 0.000 1.204 167 W CB 1.349 30.810 29.460 0.002 0.000 1.213 167 W HN 0.590 nan 8.180 nan 0.000 0.539 168 A N 3.564 126.243 122.820 -0.235 0.000 2.530 168 A HA 0.796 5.116 4.320 0.000 0.000 0.297 168 A C -1.477 175.966 177.584 -0.235 0.000 1.059 168 A CA -0.024 51.971 52.037 -0.070 0.000 0.782 168 A CB 0.364 19.369 19.000 0.008 0.000 1.301 168 A HN 1.396 nan 8.150 nan 0.000 0.394 169 A N 1.756 124.530 122.820 -0.076 0.000 2.566 169 A HA 0.857 5.177 4.320 0.000 0.000 0.290 169 A C -1.341 176.262 177.584 0.032 0.000 1.071 169 A CA -0.490 51.496 52.037 -0.086 0.000 0.658 169 A CB 1.143 19.994 19.000 -0.248 0.000 1.285 169 A HN 0.927 nan 8.150 nan 0.000 0.427 170 Q N -0.420 119.397 119.800 0.029 0.000 2.495 170 Q HA 0.598 4.938 4.340 0.000 0.000 0.287 170 Q C 0.336 176.377 176.000 0.068 0.000 1.078 170 Q CA -0.361 55.475 55.803 0.056 0.000 0.793 170 Q CB 2.295 31.063 28.738 0.050 0.000 1.459 170 Q HN 2.491 nan 8.270 nan 0.000 0.422 171 G N 1.242 110.089 108.800 0.078 0.000 2.569 171 G HA2 -0.287 3.673 3.960 0.000 0.000 0.259 171 G HA3 -0.287 3.673 3.960 0.000 0.000 0.259 171 G C -0.718 174.244 174.900 0.102 0.000 1.263 171 G CA -0.305 44.858 45.100 0.104 0.000 0.928 171 G HN 0.544 nan 8.290 nan 0.000 0.572 172 R N -1.458 119.133 120.500 0.151 0.000 2.720 172 R HA 0.681 5.021 4.340 0.000 0.000 0.272 172 R C -0.859 175.357 176.300 -0.140 0.000 0.991 172 R CA -0.691 55.420 56.100 0.018 0.000 1.010 172 R CB 2.278 32.584 30.300 0.010 0.000 1.141 172 R HN 0.605 nan 8.270 nan 0.000 0.494 173 V N 2.819 122.577 119.914 -0.261 0.000 3.138 173 V HA 0.112 4.232 4.120 0.000 0.000 0.307 173 V C -2.278 173.667 176.094 -0.249 0.000 0.985 173 V CA -0.892 61.238 62.300 -0.283 0.000 1.291 173 V CB 1.589 33.319 31.823 -0.154 0.000 0.933 173 V HN 0.746 nan 8.190 nan 0.000 0.504 174 P HA 0.217 nan 4.420 nan 0.000 0.244 174 P C 0.899 178.178 177.300 -0.034 0.000 1.769 174 P CA -0.038 62.968 63.100 -0.157 0.000 1.102 174 P CB 0.547 32.127 31.700 -0.199 0.000 1.937 175 L N 1.033 122.283 121.223 0.045 0.000 2.642 175 L HA -0.123 4.217 4.340 0.000 0.000 0.236 175 L C 1.299 178.228 176.870 0.098 0.000 1.169 175 L CA 0.950 55.839 54.840 0.081 0.000 0.851 175 L CB -1.002 41.088 42.059 0.052 0.000 0.968 175 L HN 0.381 nan 8.230 nan 0.000 0.453 176 H N -1.951 117.149 119.070 0.050 0.000 2.750 176 H HA 0.095 4.651 4.556 0.000 0.000 0.263 176 H C 0.634 176.043 175.328 0.135 0.000 0.964 176 H CA 0.111 56.220 56.048 0.102 0.000 1.205 176 H CB 0.498 30.279 29.762 0.031 0.000 1.454 176 H HN 0.001 nan 8.280 nan 0.000 0.503 177 T N 2.358 117.006 114.554 0.156 0.000 2.863 177 T HA 0.048 4.398 4.350 0.000 0.000 0.299 177 T C 0.688 175.400 174.700 0.021 0.000 0.973 177 T CA -0.328 61.819 62.100 0.079 0.000 0.994 177 T CB 0.117 69.003 68.868 0.031 0.000 0.961 177 T HN 0.092 nan 8.240 nan 0.000 0.552 178 L N 4.107 125.315 121.223 -0.025 0.000 3.301 178 L HA 0.105 4.445 4.340 0.000 0.000 0.269 178 L C 1.300 178.080 176.870 -0.150 0.000 1.240 178 L CA 0.978 55.681 54.840 -0.230 0.000 1.038 178 L CB -0.972 40.913 42.059 -0.291 0.000 1.406 178 L HN 0.537 nan 8.230 nan 0.000 0.409 179 R N -1.274 119.192 120.500 -0.057 0.000 2.470 179 R HA 0.305 4.645 4.340 0.000 0.000 0.296 179 R C 0.083 176.420 176.300 0.062 0.000 1.187 179 R CA 0.642 56.734 56.100 -0.014 0.000 1.310 179 R CB -0.090 30.212 30.300 0.003 0.000 1.369 179 R HN 0.198 nan 8.270 nan 0.000 0.733 180 A N 1.042 123.905 122.820 0.072 0.000 1.997 180 A HA 0.185 4.505 4.320 0.000 0.000 0.214 180 A C 0.650 178.399 177.584 0.275 0.000 1.458 180 A CA 0.835 53.013 52.037 0.234 0.000 0.692 180 A CB 0.015 19.084 19.000 0.114 0.000 1.145 180 A HN 0.564 nan 8.150 nan 0.000 0.515 181 N N -0.968 117.822 118.700 0.149 0.000 2.917 181 N HA -0.106 4.634 4.740 0.000 0.000 0.252 181 N C -1.111 174.503 175.510 0.173 0.000 1.097 181 N CA 0.501 53.613 53.050 0.103 0.000 0.669 181 N CB -1.765 36.752 38.487 0.050 0.000 0.957 181 N HN 0.416 nan 8.380 nan 0.000 0.566 182 I N 0.188 120.866 120.570 0.179 0.000 2.339 182 I HA 0.275 4.445 4.170 0.000 0.000 0.290 182 I C 0.688 176.885 176.117 0.133 0.000 0.994 182 I CA -0.884 60.542 61.300 0.210 0.000 1.191 182 I CB 1.198 39.319 38.000 0.201 0.000 1.343 182 I HN 0.188 nan 8.210 nan 0.000 0.458 183 D N 5.135 125.603 120.400 0.113 0.000 2.344 183 D HA 0.132 4.772 4.640 0.000 0.000 0.244 183 D C -1.418 174.937 176.300 0.093 0.000 1.134 183 D CA 0.275 54.318 54.000 0.072 0.000 0.930 183 D CB 1.177 41.997 40.800 0.033 0.000 1.175 183 D HN 0.375 nan 8.370 nan 0.000 0.437 184 Y N 0.802 121.017 120.300 -0.141 0.000 2.361 184 Y HA 0.525 5.075 4.550 0.000 0.000 0.328 184 Y C -0.610 175.160 175.900 -0.218 0.000 1.044 184 Y CA -0.747 57.165 58.100 -0.313 0.000 1.085 184 Y CB 1.337 39.512 38.460 -0.475 0.000 1.194 184 Y HN 0.324 nan 8.280 nan 0.000 0.438 185 G N 3.905 112.345 108.800 -0.600 0.000 2.489 185 G HA2 0.598 4.558 3.960 0.000 0.000 0.327 185 G HA3 0.598 4.558 3.960 0.000 0.000 0.327 185 G C -2.369 172.182 174.900 -0.580 0.000 1.189 185 G CA -0.719 44.081 45.100 -0.500 0.000 0.962 185 G HN 0.551 nan 8.290 nan 0.000 0.486 186 F N 0.639 120.294 119.950 -0.491 0.000 2.588 186 F HA 0.732 5.259 4.527 0.000 0.000 0.318 186 F C -0.062 175.643 175.800 -0.158 0.000 1.155 186 F CA -1.122 56.675 58.000 -0.338 0.000 0.967 186 F CB 1.437 40.246 39.000 -0.318 0.000 1.236 186 F HN 0.786 nan 8.300 nan 0.000 0.455 187 A N 4.995 127.316 122.820 -0.831 0.000 2.452 187 A HA 0.917 5.237 4.320 0.000 0.000 0.285 187 A C -1.761 175.159 177.584 -1.106 0.000 1.209 187 A CA -0.690 50.925 52.037 -0.703 0.000 0.940 187 A CB 1.453 20.259 19.000 -0.323 0.000 1.440 187 A HN 0.957 nan 8.150 nan 0.000 0.480 188 L N 0.034 120.931 121.223 -0.542 0.000 2.513 188 L HA 0.462 4.802 4.340 0.000 0.000 0.256 188 L C -0.188 176.576 176.870 -0.177 0.000 1.163 188 L CA 0.029 54.641 54.840 -0.380 0.000 0.895 188 L CB 0.102 41.962 42.059 -0.332 0.000 1.076 188 L HN 0.998 nan 8.230 nan 0.000 0.491 189 A N 4.091 126.844 122.820 -0.112 0.000 2.401 189 A HA 0.642 4.962 4.320 0.000 0.000 0.259 189 A C 0.130 177.688 177.584 -0.044 0.000 1.103 189 A CA -0.248 51.751 52.037 -0.063 0.000 0.789 189 A CB 0.389 19.370 19.000 -0.031 0.000 1.035 189 A HN 0.676 nan 8.150 nan 0.000 0.491 190 R N 2.102 122.565 120.500 -0.062 0.000 2.247 190 R HA 0.407 4.747 4.340 0.000 0.000 0.329 190 R C -0.746 175.492 176.300 -0.102 0.000 1.014 190 R CA -0.165 55.898 56.100 -0.063 0.000 0.907 190 R CB 1.309 31.567 30.300 -0.069 0.000 1.146 190 R HN 0.789 nan 8.270 nan 0.000 0.499 191 T N -0.167 114.303 114.554 -0.140 0.000 2.950 191 T HA 0.146 4.496 4.350 0.000 0.000 0.288 191 T C 1.500 175.979 174.700 -0.367 0.000 1.035 191 T CA -0.803 61.100 62.100 -0.327 0.000 1.028 191 T CB 1.765 70.253 68.868 -0.635 0.000 1.109 191 T HN 0.357 nan 8.240 nan 0.000 0.514 192 T N 0.959 115.242 114.554 -0.452 0.000 2.714 192 T HA -0.207 4.143 4.350 0.000 0.000 0.268 192 T C 1.542 176.130 174.700 -0.188 0.000 1.036 192 T CA 2.158 64.083 62.100 -0.291 0.000 1.148 192 T CB -0.607 68.103 68.868 -0.263 0.000 0.856 192 T HN 0.829 nan 8.240 nan 0.000 0.462 193 Y N 0.725 121.034 120.300 0.016 0.000 2.478 193 Y HA 0.610 5.160 4.550 0.000 0.000 0.261 193 Y C 1.060 176.972 175.900 0.019 0.000 1.127 193 Y CA -0.798 57.313 58.100 0.018 0.000 1.288 193 Y CB -0.279 38.194 38.460 0.021 0.000 1.084 193 Y HN 0.313 nan 8.280 nan 0.000 0.530 194 G N -0.474 108.448 108.800 0.203 0.000 2.323 194 G HA2 0.393 4.353 3.960 0.000 0.000 0.291 194 G HA3 0.393 4.353 3.960 0.000 0.000 0.291 194 G C -2.078 172.890 174.900 0.112 0.000 1.278 194 G CA -0.477 44.725 45.100 0.170 0.000 0.860 194 G HN 0.044 nan 8.290 nan 0.000 0.504 195 V N 0.651 120.629 119.914 0.105 0.000 2.547 195 V HA 0.782 4.902 4.120 0.000 0.000 0.299 195 V C 0.037 176.199 176.094 0.114 0.000 1.040 195 V CA -0.555 61.794 62.300 0.082 0.000 0.913 195 V CB 1.239 33.105 31.823 0.071 0.000 0.992 195 V HN 0.665 nan 8.190 nan 0.000 0.449 196 L N 3.103 124.389 121.223 0.104 0.000 2.401 196 L HA 0.769 5.109 4.340 0.000 0.000 0.266 196 L C 0.287 177.227 176.870 0.117 0.000 0.991 196 L CA -0.628 54.286 54.840 0.123 0.000 0.818 196 L CB 2.268 44.406 42.059 0.132 0.000 1.321 196 L HN 0.768 nan 8.230 nan 0.000 0.413 197 G N 1.890 110.804 108.800 0.190 0.000 2.415 197 G HA2 0.533 4.493 3.960 0.000 0.000 0.317 197 G HA3 0.533 4.493 3.960 0.000 0.000 0.317 197 G C -0.523 174.563 174.900 0.310 0.000 1.152 197 G CA -0.296 45.001 45.100 0.329 0.000 0.956 197 G HN 0.250 nan 8.290 nan 0.000 0.458 198 V N 2.729 122.722 119.914 0.132 0.000 2.546 198 V HA 0.402 4.522 4.120 0.000 0.000 0.284 198 V C 0.170 176.400 176.094 0.227 0.000 1.050 198 V CA -0.286 62.082 62.300 0.114 0.000 0.981 198 V CB 1.251 33.070 31.823 -0.008 0.000 0.990 198 V HN 0.657 nan 8.190 nan 0.000 0.474 199 K N 3.211 123.732 120.400 0.201 0.000 2.471 199 K HA 0.781 5.101 4.320 0.000 0.000 0.252 199 K C -0.513 176.163 176.600 0.126 0.000 0.938 199 K CA -0.401 55.997 56.287 0.186 0.000 0.796 199 K CB 2.432 35.120 32.500 0.312 0.000 1.161 199 K HN 0.777 nan 8.250 nan 0.000 0.425 200 A N 2.358 125.166 122.820 -0.019 0.000 2.261 200 A HA 0.809 5.129 4.320 0.000 0.000 0.323 200 A C -1.410 176.212 177.584 0.063 0.000 1.107 200 A CA -0.444 51.621 52.037 0.047 0.000 0.883 200 A CB 0.549 19.530 19.000 -0.032 0.000 1.251 200 A HN 0.677 nan 8.150 nan 0.000 0.502 201 Y N -1.362 118.986 120.300 0.079 0.000 2.357 201 Y HA 0.457 5.007 4.550 0.000 0.000 0.319 201 Y C -0.879 175.060 175.900 0.065 0.000 1.225 201 Y CA -0.164 57.993 58.100 0.095 0.000 1.095 201 Y CB 1.845 40.324 38.460 0.030 0.000 1.302 201 Y HN 0.530 nan 8.280 nan 0.000 0.429 202 I N 4.461 125.171 120.570 0.234 0.000 2.512 202 I HA 0.249 4.419 4.170 0.000 0.000 0.287 202 I C -1.255 175.018 176.117 0.260 0.000 1.069 202 I CA -0.766 60.649 61.300 0.192 0.000 1.056 202 I CB 1.504 39.571 38.000 0.111 0.000 1.229 202 I HN 0.394 nan 8.210 nan 0.000 0.429 203 F N 7.832 127.816 119.950 0.057 0.000 2.427 203 F HA 0.638 5.165 4.527 0.000 0.000 0.352 203 F C -0.956 174.860 175.800 0.025 0.000 1.100 203 F CA -0.707 57.319 58.000 0.043 0.000 1.191 203 F CB 0.559 39.582 39.000 0.038 0.000 1.128 203 F HN 0.190 nan 8.300 nan 0.000 0.533 204 L N 5.190 126.285 121.223 -0.215 0.000 2.431 204 L HA 0.592 4.932 4.340 0.000 0.000 0.266 204 L C 0.560 177.133 176.870 -0.494 0.000 0.978 204 L CA -0.624 54.008 54.840 -0.346 0.000 0.822 204 L CB 1.678 43.671 42.059 -0.110 0.000 1.310 204 L HN 0.915 nan 8.230 nan 0.000 0.409 205 G N 1.874 110.402 108.800 -0.452 0.000 2.564 205 G HA2 -0.275 3.685 3.960 0.000 0.000 0.309 205 G HA3 -0.275 3.685 3.960 0.000 0.000 0.309 205 G C -0.095 174.657 174.900 -0.247 0.000 1.320 205 G CA 1.007 45.923 45.100 -0.307 0.000 0.941 205 G HN 0.815 nan 8.290 nan 0.000 0.543 206 E N -3.398 116.751 120.200 -0.085 0.000 4.519 206 E HA 0.487 4.837 4.350 0.000 0.000 0.154 206 E C 0.456 177.063 176.600 0.012 0.000 1.223 206 E CA -0.078 56.325 56.400 0.006 0.000 0.738 206 E CB 0.387 30.094 29.700 0.012 0.000 2.288 206 E HN 0.557 nan 8.360 nan 0.000 0.487 207 V N 0.000 119.919 119.914 0.009 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.303 62.300 0.005 0.000 1.235 207 V CB 0.000 31.828 31.823 0.008 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556