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 1xvc_1_E DATA FIRST_RESID 3 DATA SEQUENCE KLGIHSNDTR DAWVNKIAQL NTLEKAAEML KQFRMDHTTP FRNSYELDND DATA SEQUENCE YLWIEAKLEE KVAVLKARAF NEVDFRHKTA FGEDAKSVLD GTVAKMNAAK DATA SEQUENCE DKWEAEKIHI GFRQAYKPPI MPVNYFLDGE RQLGTRLMEL RNLNYYDTPL DATA SEQUENCE EELRKQRGVR VVHLQS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.588 176.600 -0.020 0.000 0.988 3 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 3 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 4 L N 3.120 124.328 121.223 -0.025 0.000 3.202 4 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 4 L C 0.432 177.272 176.870 -0.051 0.000 1.268 4 L CA 0.090 54.911 54.840 -0.031 0.000 1.034 4 L CB 0.596 42.642 42.059 -0.020 0.000 1.407 4 L HN 0.623 nan 8.230 nan 0.000 0.581 5 G N -0.345 108.418 108.800 -0.062 0.000 2.750 5 G HA2 0.145 4.105 3.960 -0.000 0.000 0.250 5 G HA3 0.145 4.105 3.960 -0.000 0.000 0.250 5 G C 0.993 175.813 174.900 -0.133 0.000 1.230 5 G CA -0.083 44.967 45.100 -0.084 0.000 0.883 5 G HN 0.286 nan 8.290 nan 0.000 0.573 6 I N -0.562 119.895 120.570 -0.188 0.000 2.235 6 I HA -0.049 4.121 4.170 -0.000 0.000 0.241 6 I C 2.122 177.997 176.117 -0.403 0.000 1.085 6 I CA 0.769 61.880 61.300 -0.316 0.000 1.378 6 I CB -0.137 37.591 38.000 -0.452 0.000 1.076 6 I HN 0.456 nan 8.210 nan 0.000 0.415 7 H N -0.996 117.976 119.070 -0.163 0.000 2.562 7 H HA 0.268 4.824 4.556 -0.000 0.000 0.267 7 H C 0.449 175.567 175.328 -0.350 0.000 0.959 7 H CA 0.346 56.247 56.048 -0.245 0.000 1.204 7 H CB 0.631 30.301 29.762 -0.153 0.000 1.430 7 H HN 0.103 nan 8.280 nan 0.000 0.545 8 S N 0.880 116.480 115.700 -0.167 0.000 2.614 8 S HA 0.453 4.923 4.470 -0.000 0.000 0.275 8 S C -1.130 173.383 174.600 -0.144 0.000 1.161 8 S CA -0.796 57.289 58.200 -0.192 0.000 0.969 8 S CB 0.836 63.974 63.200 -0.103 0.000 1.059 8 S HN 0.655 nan 8.310 nan 0.000 0.482 9 N N 2.163 120.776 118.700 -0.145 0.000 3.179 9 N HA 0.390 5.130 4.740 -0.000 0.000 0.250 9 N C -0.370 175.118 175.510 -0.037 0.000 1.507 9 N CA -0.742 52.261 53.050 -0.078 0.000 0.883 9 N CB -0.025 38.417 38.487 -0.075 0.000 1.435 9 N HN 0.217 nan 8.380 nan 0.000 0.532 10 D N -0.341 120.056 120.400 -0.005 0.000 2.117 10 D HA -0.111 4.528 4.640 -0.000 0.000 0.197 10 D C 1.093 177.433 176.300 0.066 0.000 0.987 10 D CA 1.909 55.924 54.000 0.024 0.000 0.829 10 D CB -0.459 40.355 40.800 0.023 0.000 0.961 10 D HN 0.660 nan 8.370 nan 0.000 0.460 11 T N 1.204 115.809 114.554 0.086 0.000 2.652 11 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 11 T C 2.037 176.900 174.700 0.273 0.000 1.039 11 T CA 1.003 63.217 62.100 0.189 0.000 1.153 11 T CB -0.063 68.907 68.868 0.170 0.000 0.863 11 T HN 0.169 nan 8.240 nan 0.000 0.428 12 R N 0.949 121.536 120.500 0.144 0.000 2.083 12 R HA -0.101 4.239 4.340 -0.000 0.000 0.237 12 R C 2.285 178.732 176.300 0.246 0.000 1.137 12 R CA 1.608 57.808 56.100 0.166 0.000 0.951 12 R CB -0.409 29.724 30.300 -0.279 0.000 0.851 12 R HN 0.420 nan 8.270 nan 0.000 0.434 13 D N 0.656 121.130 120.400 0.122 0.000 2.097 13 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 13 D C 1.889 178.266 176.300 0.130 0.000 0.989 13 D CA 1.525 55.597 54.000 0.120 0.000 0.827 13 D CB -0.353 40.481 40.800 0.057 0.000 0.966 13 D HN 0.224 nan 8.370 nan 0.000 0.456 14 A N 0.506 123.391 122.820 0.108 0.000 1.892 14 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 14 A C 2.192 179.773 177.584 -0.005 0.000 1.188 14 A CA 1.511 53.563 52.037 0.026 0.000 0.631 14 A CB -1.341 17.655 19.000 -0.006 0.000 0.822 14 A HN 0.303 nan 8.150 nan 0.000 0.447 15 W N -0.417 120.940 121.300 0.096 0.000 2.402 15 W HA -0.080 4.580 4.660 -0.000 0.000 0.286 15 W C 2.279 178.839 176.519 0.068 0.000 1.221 15 W CA 1.365 58.766 57.345 0.092 0.000 1.257 15 W CB -0.366 29.166 29.460 0.120 0.000 1.120 15 W HN 0.141 nan 8.180 nan 0.000 0.551 16 V N 0.951 121.049 119.914 0.307 0.000 2.407 16 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 16 V C 2.002 178.155 176.094 0.098 0.000 1.055 16 V CA 1.926 64.346 62.300 0.200 0.000 1.049 16 V CB -0.730 31.225 31.823 0.221 0.000 0.662 16 V HN 0.238 nan 8.190 nan 0.000 0.455 17 N N 0.160 118.896 118.700 0.060 0.000 2.171 17 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 17 N C 1.879 177.371 175.510 -0.029 0.000 1.021 17 N CA 1.202 54.256 53.050 0.006 0.000 0.854 17 N CB -0.289 38.189 38.487 -0.015 0.000 0.994 17 N HN 0.467 nan 8.380 nan 0.000 0.426 18 K N 0.992 121.343 120.400 -0.081 0.000 2.103 18 K HA -0.004 4.316 4.320 -0.000 0.000 0.207 18 K C 1.952 178.533 176.600 -0.031 0.000 1.048 18 K CA 0.814 57.021 56.287 -0.135 0.000 0.930 18 K CB -0.025 32.244 32.500 -0.386 0.000 0.716 18 K HN 0.104 nan 8.250 nan 0.000 0.444 19 I N 0.398 120.990 120.570 0.036 0.000 2.353 19 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 19 I C 2.236 178.358 176.117 0.007 0.000 1.119 19 I CA 0.810 62.135 61.300 0.043 0.000 1.417 19 I CB -0.232 37.798 38.000 0.050 0.000 1.078 19 I HN 0.152 nan 8.210 nan 0.000 0.421 20 A N -0.075 122.748 122.820 0.006 0.000 2.125 20 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 20 A C 1.951 179.530 177.584 -0.008 0.000 1.156 20 A CA 1.219 53.254 52.037 -0.003 0.000 0.671 20 A CB -0.240 18.762 19.000 0.002 0.000 0.794 20 A HN 0.353 nan 8.150 nan 0.000 0.459 21 Q N -0.717 119.077 119.800 -0.010 0.000 2.280 21 Q HA 0.303 4.643 4.340 -0.000 0.000 0.201 21 Q C -0.385 175.611 176.000 -0.007 0.000 0.890 21 Q CA 0.264 56.060 55.803 -0.012 0.000 0.947 21 Q CB 0.050 28.775 28.738 -0.021 0.000 1.081 21 Q HN 0.609 nan 8.270 nan 0.000 0.502 22 L N 1.819 123.039 121.223 -0.004 0.000 2.259 22 L HA 0.306 4.646 4.340 -0.000 0.000 0.288 22 L C 0.453 177.318 176.870 -0.009 0.000 1.051 22 L CA -0.199 54.641 54.840 -0.001 0.000 0.824 22 L CB 0.589 42.649 42.059 0.002 0.000 1.206 22 L HN -0.046 nan 8.230 nan 0.000 0.429 23 N N 1.183 119.880 118.700 -0.005 0.000 2.238 23 N HA 0.149 4.889 4.740 -0.000 0.000 0.235 23 N C -0.321 175.186 175.510 -0.005 0.000 1.209 23 N CA -0.028 53.017 53.050 -0.008 0.000 0.879 23 N CB 1.621 40.105 38.487 -0.006 0.000 1.136 23 N HN 0.404 nan 8.380 nan 0.000 0.517 24 T N 0.775 115.328 114.554 -0.002 0.000 2.916 24 T HA 0.208 4.558 4.350 -0.000 0.000 0.298 24 T C 1.055 175.752 174.700 -0.005 0.000 1.031 24 T CA -0.491 61.612 62.100 0.005 0.000 0.993 24 T CB 2.482 71.362 68.868 0.020 0.000 1.045 24 T HN -0.116 nan 8.240 nan 0.000 0.454 25 L N 3.350 124.565 121.223 -0.013 0.000 2.012 25 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 25 L C 2.322 179.178 176.870 -0.023 0.000 1.073 25 L CA 2.115 56.925 54.840 -0.050 0.000 0.748 25 L CB -0.430 41.584 42.059 -0.076 0.000 0.891 25 L HN 0.863 nan 8.230 nan 0.000 0.431 26 E N -0.631 119.592 120.200 0.038 0.000 2.077 26 E HA -0.295 4.055 4.350 -0.000 0.000 0.193 26 E C 2.278 178.937 176.600 0.098 0.000 0.989 26 E CA 1.441 57.896 56.400 0.092 0.000 0.800 26 E CB -0.124 29.647 29.700 0.118 0.000 0.746 26 E HN 0.527 nan 8.360 nan 0.000 0.452 27 K N -0.170 120.268 120.400 0.065 0.000 2.025 27 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 27 K C 2.069 178.706 176.600 0.060 0.000 1.049 27 K CA 1.081 57.407 56.287 0.064 0.000 0.933 27 K CB -0.151 32.375 32.500 0.044 0.000 0.714 27 K HN 0.163 nan 8.250 nan 0.000 0.438 28 A N 0.998 123.833 122.820 0.025 0.000 1.902 28 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 28 A C 2.291 179.873 177.584 -0.004 0.000 1.181 28 A CA 1.865 53.906 52.037 0.006 0.000 0.623 28 A CB -0.755 18.226 19.000 -0.033 0.000 0.818 28 A HN 0.454 nan 8.150 nan 0.000 0.443 29 A N -0.369 122.425 122.820 -0.044 0.000 1.933 29 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 29 A C 1.970 179.621 177.584 0.110 0.000 1.175 29 A CA 2.122 54.083 52.037 -0.127 0.000 0.628 29 A CB -0.442 18.312 19.000 -0.410 0.000 0.814 29 A HN 0.527 nan 8.150 nan 0.000 0.444 30 E N -0.198 120.152 120.200 0.250 0.000 2.077 30 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 30 E C 1.947 178.663 176.600 0.194 0.000 0.989 30 E CA 1.634 58.216 56.400 0.303 0.000 0.800 30 E CB -0.387 29.438 29.700 0.208 0.000 0.746 30 E HN 0.590 nan 8.360 nan 0.000 0.452 31 M N -0.465 119.229 119.600 0.155 0.000 2.229 31 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 31 M C 1.866 178.288 176.300 0.202 0.000 1.063 31 M CA 1.066 56.474 55.300 0.179 0.000 1.114 31 M CB -0.039 32.662 32.600 0.169 0.000 1.387 31 M HN 0.337 nan 8.290 nan 0.000 0.420 32 L N 0.828 122.127 121.223 0.126 0.000 2.027 32 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 32 L C 2.255 179.213 176.870 0.147 0.000 1.074 32 L CA 2.066 56.958 54.840 0.086 0.000 0.745 32 L CB -0.865 41.180 42.059 -0.023 0.000 0.898 32 L HN 0.297 nan 8.230 nan 0.000 0.433 33 K N -1.072 119.418 120.400 0.150 0.000 2.057 33 K HA -0.267 4.053 4.320 -0.000 0.000 0.207 33 K C 2.249 178.909 176.600 0.100 0.000 1.049 33 K CA 1.626 57.990 56.287 0.129 0.000 0.931 33 K CB -0.169 32.450 32.500 0.197 0.000 0.714 33 K HN 0.382 nan 8.250 nan 0.000 0.440 34 Q N 0.102 119.977 119.800 0.126 0.000 2.084 34 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 34 Q C 1.737 177.790 176.000 0.089 0.000 0.978 34 Q CA 1.733 57.590 55.803 0.090 0.000 0.844 34 Q CB -0.451 28.359 28.738 0.121 0.000 0.898 34 Q HN 0.417 nan 8.270 nan 0.000 0.426 35 F N 0.449 120.424 119.950 0.043 0.000 2.126 35 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 35 F C 2.022 177.809 175.800 -0.021 0.000 1.096 35 F CA 1.685 59.719 58.000 0.056 0.000 1.255 35 F CB -0.017 39.011 39.000 0.046 0.000 0.997 35 F HN 0.029 nan 8.300 nan 0.000 0.479 36 R N -0.831 119.764 120.500 0.158 0.000 2.092 36 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 36 R C 2.119 178.363 176.300 -0.094 0.000 1.119 36 R CA 1.564 57.690 56.100 0.044 0.000 0.970 36 R CB -0.263 30.083 30.300 0.076 0.000 0.864 36 R HN 0.274 nan 8.270 nan 0.000 0.440 37 M N 0.436 119.980 119.600 -0.093 0.000 2.200 37 M HA -0.101 4.379 4.480 -0.000 0.000 0.265 37 M C 1.225 177.385 176.300 -0.233 0.000 1.066 37 M CA 1.528 56.760 55.300 -0.114 0.000 1.127 37 M CB -0.590 31.964 32.600 -0.077 0.000 1.379 37 M HN 0.004 nan 8.290 nan 0.000 0.420 38 D N -0.746 119.421 120.400 -0.389 0.000 2.162 38 D HA -0.077 4.563 4.640 -0.000 0.000 0.203 38 D C 1.583 177.306 176.300 -0.962 0.000 0.967 38 D CA 1.148 54.733 54.000 -0.692 0.000 0.840 38 D CB 0.025 40.258 40.800 -0.944 0.000 0.972 38 D HN 0.452 nan 8.370 nan 0.000 0.482 39 H N -1.249 117.471 119.070 -0.583 0.000 3.058 39 H HA 0.191 4.747 4.556 -0.000 0.000 0.266 39 H C 0.417 175.187 175.328 -0.931 0.000 1.135 39 H CA 0.174 55.760 56.048 -0.770 0.000 1.174 39 H CB 0.696 29.836 29.762 -1.037 0.000 1.581 39 H HN 0.077 nan 8.280 nan 0.000 0.553 40 T N -0.429 113.801 114.554 -0.540 0.000 2.924 40 T HA 0.486 4.836 4.350 -0.000 0.000 0.291 40 T C 0.149 174.656 174.700 -0.320 0.000 1.045 40 T CA 0.029 61.834 62.100 -0.491 0.000 1.015 40 T CB 2.990 71.784 68.868 -0.123 0.000 1.103 40 T HN 0.423 nan 8.240 nan 0.000 0.496 41 T N -0.372 114.032 114.554 -0.251 0.000 0.541 41 T HA -0.078 4.271 4.350 -0.000 0.000 0.774 41 T C -2.086 172.486 174.700 -0.213 0.000 0.992 41 T CA 0.017 61.993 62.100 -0.206 0.000 4.077 41 T CB -1.982 66.755 68.868 -0.217 0.000 2.303 41 T HN 0.619 nan 8.240 nan 0.000 0.398 42 P HA 0.134 nan 4.420 nan 0.000 0.239 42 P C 0.915 178.340 177.300 0.208 0.000 1.184 42 P CA 0.689 63.795 63.100 0.009 0.000 0.760 42 P CB -0.251 31.434 31.700 -0.026 0.000 0.884 43 F N 0.657 120.605 119.950 -0.003 0.000 2.641 43 F HA 0.185 4.712 4.527 -0.000 0.000 0.302 43 F C 1.555 177.307 175.800 -0.081 0.000 1.098 43 F CA -1.457 56.537 58.000 -0.010 0.000 1.318 43 F CB -0.839 38.162 39.000 0.002 0.000 1.035 43 F HN -0.090 nan 8.300 nan 0.000 0.551 44 R N 0.362 120.843 120.500 -0.031 0.000 2.698 44 R HA -0.031 4.309 4.340 -0.000 0.000 0.266 44 R C 0.457 176.678 176.300 -0.133 0.000 1.026 44 R CA 0.275 56.252 56.100 -0.206 0.000 1.102 44 R CB -0.000 30.008 30.300 -0.486 0.000 0.978 44 R HN 0.265 nan 8.270 nan 0.000 0.436 45 N N -0.367 118.229 118.700 -0.172 0.000 2.381 45 N HA -0.126 4.614 4.740 -0.000 0.000 0.182 45 N C 0.048 175.515 175.510 -0.073 0.000 1.025 45 N CA 1.123 54.107 53.050 -0.110 0.000 0.888 45 N CB 0.144 38.544 38.487 -0.144 0.000 0.965 45 N HN 0.691 nan 8.380 nan 0.000 0.438 46 S N -1.385 114.239 115.700 -0.126 0.000 2.552 46 S HA 0.253 4.723 4.470 -0.000 0.000 0.272 46 S C -1.420 173.148 174.600 -0.054 0.000 1.150 46 S CA -0.744 57.452 58.200 -0.006 0.000 0.849 46 S CB 0.397 63.604 63.200 0.011 0.000 1.113 46 S HN 0.112 nan 8.310 nan 0.000 0.458 47 Y N 2.098 122.400 120.300 0.003 0.000 2.607 47 Y HA 0.248 4.798 4.550 -0.000 0.000 0.266 47 Y C 1.978 177.899 175.900 0.036 0.000 1.178 47 Y CA 0.151 58.255 58.100 0.007 0.000 1.226 47 Y CB 0.299 38.763 38.460 0.008 0.000 1.144 47 Y HN 0.869 nan 8.280 nan 0.000 0.528 48 E N -0.133 120.160 120.200 0.154 0.000 2.204 48 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 48 E C 0.921 177.570 176.600 0.082 0.000 0.990 48 E CA 1.236 57.709 56.400 0.122 0.000 0.821 48 E CB -0.248 29.526 29.700 0.123 0.000 0.750 48 E HN 0.454 nan 8.360 nan 0.000 0.477 49 L N 1.295 122.529 121.223 0.019 0.000 2.791 49 L HA 0.131 4.471 4.340 -0.000 0.000 0.239 49 L C 1.232 178.161 176.870 0.099 0.000 1.203 49 L CA -0.224 54.592 54.840 -0.041 0.000 1.002 49 L CB 0.075 41.905 42.059 -0.381 0.000 1.295 49 L HN 0.042 nan 8.230 nan 0.000 0.504 50 D N 1.332 121.820 120.400 0.147 0.000 2.172 50 D HA -0.233 4.407 4.640 -0.000 0.000 0.196 50 D C 1.671 178.122 176.300 0.253 0.000 0.999 50 D CA 1.553 55.713 54.000 0.266 0.000 0.856 50 D CB 0.290 41.257 40.800 0.278 0.000 0.934 50 D HN 0.188 nan 8.370 nan 0.000 0.453 51 N N -0.178 118.602 118.700 0.134 0.000 2.463 51 N HA -0.027 4.713 4.740 -0.000 0.000 0.181 51 N C 0.284 175.804 175.510 0.017 0.000 1.078 51 N CA 0.657 53.742 53.050 0.058 0.000 0.902 51 N CB 0.352 38.852 38.487 0.022 0.000 0.970 51 N HN 0.390 nan 8.380 nan 0.000 0.451 52 D N -1.282 119.148 120.400 0.050 0.000 2.510 52 D HA -0.007 4.633 4.640 -0.000 0.000 0.234 52 D C 1.389 177.737 176.300 0.080 0.000 1.178 52 D CA -0.140 53.885 54.000 0.041 0.000 0.816 52 D CB 0.194 41.019 40.800 0.041 0.000 1.143 52 D HN 0.316 nan 8.370 nan 0.000 0.526 53 Y N 1.380 121.695 120.300 0.024 0.000 2.207 53 Y HA -0.095 4.455 4.550 -0.000 0.000 0.287 53 Y C 1.971 177.960 175.900 0.149 0.000 1.156 53 Y CA 0.952 59.104 58.100 0.086 0.000 1.182 53 Y CB -0.789 37.646 38.460 -0.041 0.000 0.979 53 Y HN -0.147 nan 8.280 nan 0.000 0.521 54 L N -1.179 119.612 121.223 -0.721 0.000 2.017 54 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 54 L C 2.487 179.281 176.870 -0.127 0.000 1.073 54 L CA 1.977 56.516 54.840 -0.502 0.000 0.745 54 L CB -0.743 41.013 42.059 -0.506 0.000 0.894 54 L HN 0.492 nan 8.230 nan 0.000 0.432 55 W N 0.743 121.921 121.300 -0.204 0.000 2.409 55 W HA -0.126 4.534 4.660 -0.000 0.000 0.299 55 W C 2.299 178.731 176.519 -0.145 0.000 1.203 55 W CA 1.255 58.523 57.345 -0.129 0.000 1.298 55 W CB 0.011 29.424 29.460 -0.078 0.000 1.127 55 W HN -0.040 nan 8.180 nan 0.000 0.528 56 I N 0.402 121.027 120.570 0.092 0.000 2.252 56 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 56 I C 2.447 178.243 176.117 -0.535 0.000 1.102 56 I CA 1.946 63.129 61.300 -0.196 0.000 1.385 56 I CB -0.825 37.001 38.000 -0.290 0.000 1.064 56 I HN 0.098 nan 8.210 nan 0.000 0.414 57 E N 1.641 121.580 120.200 -0.435 0.000 2.085 57 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 57 E C 2.265 178.659 176.600 -0.344 0.000 0.994 57 E CA 1.564 57.714 56.400 -0.416 0.000 0.801 57 E CB -0.048 29.650 29.700 -0.004 0.000 0.743 57 E HN 0.478 nan 8.360 nan 0.000 0.453 58 A N 1.321 123.945 122.820 -0.326 0.000 1.908 58 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 58 A C 2.103 179.454 177.584 -0.389 0.000 1.181 58 A CA 1.562 53.400 52.037 -0.332 0.000 0.627 58 A CB -0.375 18.409 19.000 -0.361 0.000 0.818 58 A HN 0.089 nan 8.150 nan 0.000 0.445 59 K N -0.811 119.275 120.400 -0.523 0.000 2.097 59 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 59 K C 1.830 178.251 176.600 -0.297 0.000 1.049 59 K CA 0.886 56.897 56.287 -0.461 0.000 0.933 59 K CB -0.663 31.494 32.500 -0.573 0.000 0.717 59 K HN 0.419 nan 8.250 nan 0.000 0.442 60 L N 2.065 123.098 121.223 -0.316 0.000 2.056 60 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 60 L C 1.894 178.644 176.870 -0.201 0.000 1.078 60 L CA 1.678 56.374 54.840 -0.240 0.000 0.749 60 L CB -0.481 41.375 42.059 -0.338 0.000 0.901 60 L HN 0.180 nan 8.230 nan 0.000 0.433 61 E N -0.595 119.472 120.200 -0.222 0.000 2.085 61 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 61 E C 1.947 178.449 176.600 -0.164 0.000 0.994 61 E CA 1.512 57.800 56.400 -0.186 0.000 0.801 61 E CB -0.144 29.445 29.700 -0.185 0.000 0.743 61 E HN 0.597 nan 8.360 nan 0.000 0.453 62 E N 0.806 120.902 120.200 -0.174 0.000 2.085 62 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 62 E C 2.039 178.568 176.600 -0.119 0.000 0.994 62 E CA 1.108 57.422 56.400 -0.143 0.000 0.801 62 E CB -0.031 29.572 29.700 -0.161 0.000 0.743 62 E HN -0.062 nan 8.360 nan 0.000 0.453 63 K N 0.941 121.268 120.400 -0.121 0.000 2.057 63 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 63 K C 1.947 178.487 176.600 -0.100 0.000 1.050 63 K CA 0.923 57.152 56.287 -0.096 0.000 0.935 63 K CB -0.497 31.954 32.500 -0.081 0.000 0.715 63 K HN -0.022 nan 8.250 nan 0.000 0.439 64 V N 0.932 120.774 119.914 -0.121 0.000 2.343 64 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 64 V C 2.339 178.344 176.094 -0.148 0.000 1.051 64 V CA 1.920 64.132 62.300 -0.146 0.000 1.036 64 V CB -0.926 30.793 31.823 -0.175 0.000 0.654 64 V HN 0.445 nan 8.190 nan 0.000 0.451 65 A N -0.123 122.626 122.820 -0.120 0.000 1.865 65 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 65 A C 2.421 179.979 177.584 -0.044 0.000 1.191 65 A CA 2.240 54.237 52.037 -0.065 0.000 0.623 65 A CB -0.870 18.103 19.000 -0.045 0.000 0.826 65 A HN 0.307 nan 8.150 nan 0.000 0.444 66 V N 0.128 120.002 119.914 -0.066 0.000 2.282 66 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 66 V C 2.600 178.649 176.094 -0.075 0.000 1.057 66 V CA 2.190 64.449 62.300 -0.068 0.000 1.032 66 V CB -0.743 31.040 31.823 -0.067 0.000 0.645 66 V HN 0.571 nan 8.190 nan 0.000 0.447 67 L N -0.552 120.618 121.223 -0.087 0.000 2.093 67 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 67 L C 2.544 179.332 176.870 -0.137 0.000 1.085 67 L CA 1.747 56.532 54.840 -0.093 0.000 0.755 67 L CB -0.568 41.436 42.059 -0.091 0.000 0.904 67 L HN 0.299 nan 8.230 nan 0.000 0.435 68 K N 0.490 120.770 120.400 -0.199 0.000 2.057 68 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 68 K C 2.166 178.670 176.600 -0.160 0.000 1.050 68 K CA 1.200 57.258 56.287 -0.382 0.000 0.935 68 K CB -0.068 32.153 32.500 -0.466 0.000 0.715 68 K HN 0.239 nan 8.250 nan 0.000 0.439 69 A N 1.295 124.104 122.820 -0.019 0.000 1.972 69 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 69 A C 2.017 179.548 177.584 -0.088 0.000 1.169 69 A CA 1.281 53.238 52.037 -0.133 0.000 0.635 69 A CB -0.361 18.477 19.000 -0.271 0.000 0.810 69 A HN 0.297 nan 8.150 nan 0.000 0.446 70 R N -1.078 119.387 120.500 -0.058 0.000 2.119 70 R HA 0.089 4.429 4.340 -0.000 0.000 0.222 70 R C 2.298 178.619 176.300 0.035 0.000 1.088 70 R CA 0.962 57.048 56.100 -0.024 0.000 0.984 70 R CB -0.208 30.075 30.300 -0.030 0.000 0.884 70 R HN 0.501 nan 8.270 nan 0.000 0.447 71 A N 0.491 123.348 122.820 0.061 0.000 1.984 71 A HA 0.091 4.411 4.320 -0.000 0.000 0.214 71 A C 0.297 178.118 177.584 0.395 0.000 1.173 71 A CA 0.403 52.546 52.037 0.176 0.000 0.673 71 A CB 0.139 19.236 19.000 0.161 0.000 0.830 71 A HN 0.011 nan 8.150 nan 0.000 0.453 72 F N 1.370 121.362 119.950 0.070 0.000 2.385 72 F HA 0.347 4.874 4.527 -0.000 0.000 0.336 72 F C 0.677 176.524 175.800 0.077 0.000 1.100 72 F CA -2.201 55.856 58.000 0.096 0.000 1.116 72 F CB 0.498 39.606 39.000 0.179 0.000 1.166 72 F HN 0.338 nan 8.300 nan 0.000 0.511 73 N N 0.855 119.671 118.700 0.193 0.000 2.317 73 N HA 0.045 4.785 4.740 -0.000 0.000 0.245 73 N C 0.572 176.180 175.510 0.163 0.000 1.294 73 N CA -0.305 52.816 53.050 0.118 0.000 0.924 73 N CB 0.264 38.785 38.487 0.057 0.000 1.186 73 N HN 0.603 nan 8.380 nan 0.000 0.495 74 E N -0.764 119.503 120.200 0.113 0.000 2.085 74 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 74 E C 1.545 178.251 176.600 0.176 0.000 0.994 74 E CA 1.304 57.782 56.400 0.130 0.000 0.801 74 E CB -0.170 29.573 29.700 0.073 0.000 0.743 74 E HN 0.394 nan 8.360 nan 0.000 0.453 75 V N 1.902 121.903 119.914 0.146 0.000 2.343 75 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 75 V C 1.646 177.849 176.094 0.181 0.000 1.051 75 V CA 1.962 64.373 62.300 0.185 0.000 1.036 75 V CB -0.384 31.535 31.823 0.160 0.000 0.654 75 V HN 0.185 nan 8.190 nan 0.000 0.451 76 D N -0.685 119.782 120.400 0.112 0.000 2.178 76 D HA -0.153 4.487 4.640 -0.000 0.000 0.202 76 D C 1.834 178.274 176.300 0.233 0.000 0.974 76 D CA 1.034 55.048 54.000 0.023 0.000 0.841 76 D CB -0.294 40.301 40.800 -0.341 0.000 0.953 76 D HN 0.468 nan 8.370 nan 0.000 0.478 77 F N 1.639 121.731 119.950 0.236 0.000 2.216 77 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 77 F C 2.158 178.012 175.800 0.089 0.000 1.085 77 F CA 1.301 59.452 58.000 0.251 0.000 1.326 77 F CB 0.237 39.322 39.000 0.142 0.000 1.027 77 F HN -0.171 nan 8.300 nan 0.000 0.497 78 R N -1.396 119.123 120.500 0.030 0.000 2.100 78 R HA -0.011 4.329 4.340 -0.000 0.000 0.220 78 R C 1.248 177.337 176.300 -0.352 0.000 1.091 78 R CA 1.175 57.127 56.100 -0.248 0.000 0.986 78 R CB -0.358 29.678 30.300 -0.439 0.000 0.888 78 R HN 0.408 nan 8.270 nan 0.000 0.444 79 H N -0.296 118.852 119.070 0.131 0.000 2.755 79 H HA 0.327 4.883 4.556 -0.000 0.000 0.273 79 H C -0.078 175.193 175.328 -0.095 0.000 1.055 79 H CA 0.022 56.095 56.048 0.042 0.000 1.191 79 H CB 0.932 30.723 29.762 0.050 0.000 1.536 79 H HN -0.028 nan 8.280 nan 0.000 0.529 80 K N 1.618 122.046 120.400 0.048 0.000 2.259 80 K HA 0.284 4.604 4.320 -0.000 0.000 0.249 80 K C 0.296 176.970 176.600 0.124 0.000 0.942 80 K CA -0.526 55.785 56.287 0.040 0.000 0.816 80 K CB 2.343 34.819 32.500 -0.040 0.000 1.155 80 K HN 0.027 nan 8.250 nan 0.000 0.428 81 T N -1.779 112.848 114.554 0.122 0.000 2.788 81 T HA 0.191 4.541 4.350 -0.000 0.000 0.287 81 T C 1.301 176.105 174.700 0.173 0.000 1.007 81 T CA -0.311 61.868 62.100 0.132 0.000 1.005 81 T CB 1.210 70.223 68.868 0.242 0.000 1.012 81 T HN 0.587 nan 8.240 nan 0.000 0.530 82 A N 0.061 122.825 122.820 -0.093 0.000 2.125 82 A HA 0.129 4.449 4.320 -0.000 0.000 0.219 82 A C 1.567 179.057 177.584 -0.157 0.000 1.156 82 A CA 0.732 52.616 52.037 -0.255 0.000 0.671 82 A CB -1.095 17.570 19.000 -0.560 0.000 0.794 82 A HN 0.831 nan 8.150 nan 0.000 0.459 83 F N -1.166 118.885 119.950 0.168 0.000 2.765 83 F HA 0.331 4.858 4.527 -0.000 0.000 0.302 83 F C 1.834 177.721 175.800 0.146 0.000 1.111 83 F CA 0.568 58.651 58.000 0.138 0.000 1.359 83 F CB 0.365 39.424 39.000 0.099 0.000 1.097 83 F HN 0.364 nan 8.300 nan 0.000 0.577 84 G N 0.532 109.512 108.800 0.299 0.000 2.176 84 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 84 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 84 G C 0.016 174.978 174.900 0.103 0.000 0.979 84 G CA -0.268 44.920 45.100 0.147 0.000 0.641 84 G HN 0.398 nan 8.290 nan 0.000 0.530 85 E N 0.449 120.747 120.200 0.162 0.000 2.349 85 E HA 0.441 4.791 4.350 -0.000 0.000 0.265 85 E C -0.185 176.434 176.600 0.032 0.000 1.064 85 E CA -0.352 56.112 56.400 0.107 0.000 0.886 85 E CB 0.837 30.637 29.700 0.166 0.000 1.036 85 E HN 0.297 nan 8.360 nan 0.000 0.413 86 D N 0.792 121.183 120.400 -0.015 0.000 2.339 86 D HA 0.141 4.781 4.640 -0.000 0.000 0.256 86 D C 0.592 176.803 176.300 -0.148 0.000 1.214 86 D CA 0.095 54.051 54.000 -0.073 0.000 0.877 86 D CB 0.951 41.711 40.800 -0.068 0.000 1.111 86 D HN 0.481 nan 8.370 nan 0.000 0.478 87 A N 5.003 127.667 122.820 -0.261 0.000 1.883 87 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 87 A C 2.021 179.297 177.584 -0.514 0.000 1.186 87 A CA 1.621 53.393 52.037 -0.442 0.000 0.624 87 A CB -0.527 18.038 19.000 -0.724 0.000 0.822 87 A HN 0.706 nan 8.150 nan 0.000 0.444 88 K N -0.254 119.783 120.400 -0.604 0.000 2.063 88 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 88 K C 2.255 178.797 176.600 -0.097 0.000 1.048 88 K CA 1.678 57.832 56.287 -0.222 0.000 0.928 88 K CB -0.224 32.254 32.500 -0.037 0.000 0.713 88 K HN 0.440 nan 8.250 nan 0.000 0.442 89 S N 0.424 116.061 115.700 -0.105 0.000 2.359 89 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 89 S C 1.961 176.522 174.600 -0.065 0.000 1.035 89 S CA 1.500 59.662 58.200 -0.063 0.000 1.018 89 S CB -0.259 62.910 63.200 -0.051 0.000 0.876 89 S HN 0.149 nan 8.310 nan 0.000 0.448 90 V N 1.894 121.748 119.914 -0.100 0.000 2.343 90 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 90 V C 2.253 178.296 176.094 -0.085 0.000 1.051 90 V CA 1.641 63.865 62.300 -0.127 0.000 1.036 90 V CB -0.724 30.914 31.823 -0.309 0.000 0.654 90 V HN 0.373 nan 8.190 nan 0.000 0.451 91 L N 0.576 121.767 121.223 -0.053 0.000 1.994 91 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 91 L C 2.116 178.935 176.870 -0.086 0.000 1.071 91 L CA 2.216 57.035 54.840 -0.035 0.000 0.745 91 L CB -0.990 41.118 42.059 0.080 0.000 0.892 91 L HN 0.291 nan 8.230 nan 0.000 0.431 92 D N -0.228 120.144 120.400 -0.046 0.000 2.117 92 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 92 D C 2.131 178.397 176.300 -0.057 0.000 0.987 92 D CA 1.482 55.454 54.000 -0.047 0.000 0.829 92 D CB -0.657 40.128 40.800 -0.024 0.000 0.961 92 D HN 0.542 nan 8.370 nan 0.000 0.460 93 G N -0.034 108.738 108.800 -0.047 0.000 2.422 93 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 93 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 93 G C 1.689 176.564 174.900 -0.042 0.000 1.146 93 G CA 1.447 46.527 45.100 -0.032 0.000 0.769 93 G HN 0.247 nan 8.290 nan 0.000 0.547 94 T N 0.752 115.262 114.554 -0.072 0.000 2.777 94 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 94 T C 2.518 177.119 174.700 -0.166 0.000 1.040 94 T CA 1.044 63.079 62.100 -0.108 0.000 1.141 94 T CB -0.182 68.562 68.868 -0.206 0.000 0.868 94 T HN 0.057 nan 8.240 nan 0.000 0.444 95 V N 1.710 121.510 119.914 -0.191 0.000 2.427 95 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 95 V C 2.876 178.907 176.094 -0.106 0.000 1.051 95 V CA 1.567 63.762 62.300 -0.175 0.000 1.048 95 V CB -1.152 30.574 31.823 -0.161 0.000 0.666 95 V HN 0.524 nan 8.190 nan 0.000 0.456 96 A N -0.384 122.391 122.820 -0.076 0.000 1.877 96 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 96 A C 2.324 179.886 177.584 -0.037 0.000 1.186 96 A CA 2.190 54.198 52.037 -0.047 0.000 0.620 96 A CB -0.480 18.500 19.000 -0.033 0.000 0.822 96 A HN 0.493 nan 8.150 nan 0.000 0.443 97 K N -1.534 118.846 120.400 -0.033 0.000 2.057 97 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 97 K C 2.063 178.652 176.600 -0.019 0.000 1.049 97 K CA 1.832 58.111 56.287 -0.014 0.000 0.931 97 K CB -0.217 32.285 32.500 0.004 0.000 0.714 97 K HN 0.434 nan 8.250 nan 0.000 0.440 98 M N 1.435 121.005 119.600 -0.049 0.000 2.117 98 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 98 M C 1.162 177.437 176.300 -0.041 0.000 1.065 98 M CA 1.709 56.977 55.300 -0.053 0.000 1.114 98 M CB -0.289 32.245 32.600 -0.111 0.000 1.361 98 M HN 0.064 nan 8.290 nan 0.000 0.408 99 N N 0.285 118.957 118.700 -0.047 0.000 2.453 99 N HA 0.006 4.746 4.740 -0.000 0.000 0.183 99 N C 1.272 176.770 175.510 -0.019 0.000 1.041 99 N CA 1.346 54.375 53.050 -0.035 0.000 0.900 99 N CB -0.367 38.097 38.487 -0.039 0.000 0.961 99 N HN 0.548 nan 8.380 nan 0.000 0.443 100 A N -0.069 122.743 122.820 -0.013 0.000 2.267 100 A HA 0.472 4.792 4.320 -0.000 0.000 0.213 100 A C 0.943 178.532 177.584 0.007 0.000 1.192 100 A CA -0.084 51.952 52.037 -0.002 0.000 0.851 100 A CB -0.096 18.904 19.000 -0.001 0.000 0.881 100 A HN 0.189 nan 8.150 nan 0.000 0.494 101 A N 0.003 122.828 122.820 0.008 0.000 2.567 101 A HA 0.417 4.737 4.320 -0.000 0.000 0.240 101 A C 1.460 179.059 177.584 0.025 0.000 1.053 101 A CA 0.761 52.811 52.037 0.023 0.000 0.755 101 A CB -0.048 18.965 19.000 0.022 0.000 0.978 101 A HN 0.755 nan 8.150 nan 0.000 0.507 102 K N 1.611 122.034 120.400 0.039 0.000 2.228 102 K HA 0.171 4.491 4.320 -0.000 0.000 0.202 102 K C 0.270 176.901 176.600 0.052 0.000 1.051 102 K CA 1.950 58.263 56.287 0.043 0.000 0.960 102 K CB -0.577 31.953 32.500 0.049 0.000 0.743 102 K HN 1.080 nan 8.250 nan 0.000 0.458 103 D N -3.224 117.214 120.400 0.065 0.000 2.677 103 D HA 0.142 4.782 4.640 -0.000 0.000 0.298 103 D C 0.558 176.856 176.300 -0.003 0.000 1.250 103 D CA -0.281 53.754 54.000 0.058 0.000 0.888 103 D CB 0.640 41.538 40.800 0.163 0.000 1.397 103 D HN 0.071 nan 8.370 nan 0.000 0.461 104 K N -0.531 119.784 120.400 -0.141 0.000 2.211 104 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 104 K C 0.908 177.340 176.600 -0.279 0.000 1.050 104 K CA 0.697 56.819 56.287 -0.275 0.000 0.945 104 K CB -0.287 31.932 32.500 -0.467 0.000 0.732 104 K HN 0.523 nan 8.250 nan 0.000 0.451 105 W N 2.238 123.563 121.300 0.042 0.000 2.418 105 W HA 0.003 4.663 4.660 -0.000 0.000 0.292 105 W C 2.327 178.884 176.519 0.063 0.000 1.213 105 W CA 0.805 58.182 57.345 0.053 0.000 1.283 105 W CB -0.034 29.445 29.460 0.030 0.000 1.119 105 W HN 0.245 nan 8.180 nan 0.000 0.542 106 E N 0.611 120.952 120.200 0.234 0.000 2.072 106 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 106 E C 2.323 178.999 176.600 0.127 0.000 0.982 106 E CA 1.159 57.654 56.400 0.159 0.000 0.803 106 E CB -0.211 29.559 29.700 0.116 0.000 0.755 106 E HN 0.140 nan 8.360 nan 0.000 0.453 107 A N 1.876 124.748 122.820 0.086 0.000 1.908 107 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 107 A C 2.030 179.682 177.584 0.114 0.000 1.181 107 A CA 1.930 54.007 52.037 0.067 0.000 0.627 107 A CB -0.749 18.262 19.000 0.018 0.000 0.818 107 A HN 0.564 nan 8.150 nan 0.000 0.445 108 E N 0.103 120.373 120.200 0.116 0.000 2.106 108 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 108 E C 1.807 178.559 176.600 0.253 0.000 0.984 108 E CA 1.366 57.858 56.400 0.153 0.000 0.806 108 E CB -0.290 29.486 29.700 0.128 0.000 0.750 108 E HN 0.599 nan 8.360 nan 0.000 0.458 109 K N 0.576 121.147 120.400 0.284 0.000 2.057 109 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 109 K C 2.211 178.968 176.600 0.262 0.000 1.049 109 K CA 1.574 58.050 56.287 0.315 0.000 0.931 109 K CB -0.139 32.485 32.500 0.207 0.000 0.714 109 K HN 0.211 nan 8.250 nan 0.000 0.440 110 I N 0.323 121.016 120.570 0.206 0.000 2.142 110 I HA -0.303 3.867 4.170 -0.000 0.000 0.240 110 I C 2.645 178.914 176.117 0.254 0.000 1.078 110 I CA 1.228 62.639 61.300 0.186 0.000 1.343 110 I CB -0.423 37.639 38.000 0.102 0.000 1.046 110 I HN 0.281 nan 8.210 nan 0.000 0.405 111 H N 1.600 120.740 119.070 0.116 0.000 2.267 111 H HA -0.140 4.416 4.556 -0.000 0.000 0.297 111 H C 2.270 177.720 175.328 0.203 0.000 1.080 111 H CA 1.996 58.115 56.048 0.119 0.000 1.278 111 H CB -0.342 29.449 29.762 0.049 0.000 1.365 111 H HN 0.234 nan 8.280 nan 0.000 0.489 112 I N -0.115 120.635 120.570 0.299 0.000 2.208 112 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 112 I C 2.837 179.110 176.117 0.261 0.000 1.097 112 I CA 1.333 62.742 61.300 0.181 0.000 1.363 112 I CB -0.682 37.334 38.000 0.028 0.000 1.051 112 I HN 0.321 nan 8.210 nan 0.000 0.413 113 G N 0.511 109.492 108.800 0.301 0.000 2.422 113 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 113 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 113 G C 1.609 176.699 174.900 0.316 0.000 1.146 113 G CA 0.494 45.756 45.100 0.270 0.000 0.769 113 G HN 0.353 nan 8.290 nan 0.000 0.547 114 F N 1.634 121.740 119.950 0.259 0.000 2.134 114 F HA -0.006 4.521 4.527 -0.000 0.000 0.299 114 F C 2.817 178.876 175.800 0.431 0.000 1.097 114 F CA 1.487 59.697 58.000 0.350 0.000 1.264 114 F CB -0.068 39.069 39.000 0.228 0.000 1.001 114 F HN 0.005 nan 8.300 nan 0.000 0.479 115 R N -0.110 120.641 120.500 0.418 0.000 2.075 115 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 115 R C 2.260 178.665 176.300 0.175 0.000 1.126 115 R CA 1.743 58.077 56.100 0.389 0.000 0.963 115 R CB -0.617 29.919 30.300 0.394 0.000 0.858 115 R HN 0.430 nan 8.270 nan 0.000 0.435 116 Q N -0.106 119.770 119.800 0.128 0.000 2.124 116 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 116 Q C 2.044 178.026 176.000 -0.031 0.000 0.977 116 Q CA 1.631 57.463 55.803 0.048 0.000 0.850 116 Q CB -0.012 28.758 28.738 0.054 0.000 0.901 116 Q HN 0.365 nan 8.270 nan 0.000 0.429 117 A N -0.563 122.198 122.820 -0.099 0.000 1.911 117 A HA -0.050 4.270 4.320 -0.000 0.000 0.212 117 A C 1.074 178.319 177.584 -0.565 0.000 1.189 117 A CA 0.729 52.549 52.037 -0.361 0.000 0.639 117 A CB -0.158 18.519 19.000 -0.539 0.000 0.839 117 A HN 0.388 nan 8.150 nan 0.000 0.449 118 Y N -0.492 119.726 120.300 -0.136 0.000 2.481 118 Y HA 0.278 4.828 4.550 -0.000 0.000 0.247 118 Y C 0.685 176.375 175.900 -0.350 0.000 1.151 118 Y CA -0.531 57.446 58.100 -0.205 0.000 1.238 118 Y CB 0.194 38.431 38.460 -0.372 0.000 1.179 118 Y HN 0.075 nan 8.280 nan 0.000 0.524 119 K N 2.421 122.609 120.400 -0.354 0.000 2.511 119 K HA -0.132 4.188 4.320 -0.000 0.000 0.277 119 K C -1.869 174.317 176.600 -0.690 0.000 1.025 119 K CA -0.562 55.173 56.287 -0.919 0.000 1.112 119 K CB 0.480 32.727 32.500 -0.422 0.000 0.859 119 K HN -0.043 nan 8.250 nan 0.000 0.485 120 P HA -0.308 nan 4.420 nan 0.000 0.227 120 P C -1.700 175.430 177.300 -0.283 0.000 0.926 120 P CA 2.656 65.498 63.100 -0.429 0.000 1.077 120 P CB -0.812 30.674 31.700 -0.357 0.000 0.699 121 P HA -0.177 nan 4.420 nan 0.000 0.218 121 P C 1.375 178.515 177.300 -0.268 0.000 1.147 121 P CA 1.486 64.447 63.100 -0.231 0.000 0.827 121 P CB -0.519 31.057 31.700 -0.208 0.000 0.778 122 I N -2.144 118.269 120.570 -0.261 0.000 2.272 122 I HA 0.016 4.186 4.170 -0.000 0.000 0.235 122 I C 1.525 177.569 176.117 -0.122 0.000 1.071 122 I CA 0.825 61.975 61.300 -0.250 0.000 1.374 122 I CB -1.241 36.647 38.000 -0.186 0.000 1.121 122 I HN 0.067 nan 8.210 nan 0.000 0.420 123 M N 1.974 121.554 119.600 -0.034 0.000 2.277 123 M HA 0.328 4.808 4.480 -0.000 0.000 0.350 123 M C -2.397 173.904 176.300 0.002 0.000 1.180 123 M CA -1.471 53.864 55.300 0.059 0.000 1.103 123 M CB 1.656 34.380 32.600 0.207 0.000 1.577 123 M HN -0.228 nan 8.290 nan 0.000 0.459 124 P HA -0.045 nan 4.420 nan 0.000 0.266 124 P C 0.588 177.962 177.300 0.125 0.000 1.195 124 P CA -0.239 62.865 63.100 0.005 0.000 0.768 124 P CB 0.535 32.297 31.700 0.104 0.000 0.838 125 V N 2.743 122.684 119.914 0.045 0.000 2.278 125 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 125 V C 2.024 178.207 176.094 0.148 0.000 1.062 125 V CA 2.061 64.426 62.300 0.108 0.000 1.038 125 V CB -0.988 30.865 31.823 0.050 0.000 0.646 125 V HN 0.612 nan 8.190 nan 0.000 0.447 126 N N -0.626 118.104 118.700 0.049 0.000 2.069 126 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 126 N C 1.780 177.242 175.510 -0.080 0.000 1.031 126 N CA 2.030 55.041 53.050 -0.065 0.000 0.852 126 N CB -0.524 37.835 38.487 -0.213 0.000 1.018 126 N HN 0.614 nan 8.380 nan 0.000 0.423 127 Y N -0.260 120.108 120.300 0.114 0.000 2.200 127 Y HA -0.093 4.457 4.550 -0.000 0.000 0.290 127 Y C 2.257 178.276 175.900 0.199 0.000 1.137 127 Y CA 0.687 58.864 58.100 0.129 0.000 1.163 127 Y CB -0.581 37.955 38.460 0.126 0.000 0.988 127 Y HN -0.027 nan 8.280 nan 0.000 0.518 128 F N 0.403 120.512 119.950 0.265 0.000 2.095 128 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 128 F C 1.850 177.790 175.800 0.234 0.000 1.104 128 F CA 1.597 59.767 58.000 0.283 0.000 1.232 128 F CB -0.456 38.644 39.000 0.167 0.000 0.987 128 F HN -0.081 nan 8.300 nan 0.000 0.475 129 L N -0.425 120.926 121.223 0.213 0.000 2.291 129 L HA -0.136 4.204 4.340 -0.000 0.000 0.214 129 L C 1.990 178.851 176.870 -0.014 0.000 1.120 129 L CA 1.134 56.018 54.840 0.074 0.000 0.799 129 L CB -0.733 41.398 42.059 0.119 0.000 0.925 129 L HN 0.130 nan 8.230 nan 0.000 0.446 130 D N 0.413 120.810 120.400 -0.004 0.000 2.144 130 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 130 D C 2.095 178.337 176.300 -0.098 0.000 0.978 130 D CA 1.337 55.311 54.000 -0.044 0.000 0.833 130 D CB 0.105 40.883 40.800 -0.037 0.000 0.961 130 D HN 0.196 nan 8.370 nan 0.000 0.470 131 G N 0.497 109.227 108.800 -0.117 0.000 2.421 131 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 131 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 131 G C 1.603 176.269 174.900 -0.390 0.000 1.171 131 G CA 0.457 45.366 45.100 -0.319 0.000 0.775 131 G HN 0.194 nan 8.290 nan 0.000 0.543 132 E N 0.283 120.299 120.200 -0.306 0.000 2.085 132 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 132 E C 2.437 178.955 176.600 -0.136 0.000 0.994 132 E CA 0.745 57.021 56.400 -0.207 0.000 0.801 132 E CB -0.286 29.356 29.700 -0.096 0.000 0.743 132 E HN 0.499 nan 8.360 nan 0.000 0.453 133 R N 0.807 121.238 120.500 -0.114 0.000 2.080 133 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 133 R C 2.186 178.422 176.300 -0.106 0.000 1.137 133 R CA 1.878 57.930 56.100 -0.080 0.000 0.943 133 R CB -0.060 30.201 30.300 -0.065 0.000 0.846 133 R HN 0.214 nan 8.270 nan 0.000 0.431 134 Q N 0.089 119.797 119.800 -0.154 0.000 2.062 134 Q HA -0.036 4.304 4.340 -0.000 0.000 0.196 134 Q C 2.361 178.239 176.000 -0.204 0.000 0.967 134 Q CA 1.248 56.955 55.803 -0.160 0.000 0.832 134 Q CB 0.023 28.661 28.738 -0.166 0.000 0.899 134 Q HN 0.355 nan 8.270 nan 0.000 0.442 135 L N 0.041 121.061 121.223 -0.339 0.000 2.017 135 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 135 L C 2.438 179.161 176.870 -0.244 0.000 1.073 135 L CA 1.206 55.787 54.840 -0.432 0.000 0.745 135 L CB -0.886 40.647 42.059 -0.877 0.000 0.894 135 L HN 0.347 nan 8.230 nan 0.000 0.432 136 G N -0.794 107.917 108.800 -0.149 0.000 2.442 136 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 136 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 136 G C 1.583 176.499 174.900 0.028 0.000 1.141 136 G CA 1.321 46.486 45.100 0.108 0.000 0.763 136 G HN 0.270 nan 8.290 nan 0.000 0.554 137 T N 0.349 114.887 114.554 -0.028 0.000 2.652 137 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 137 T C 2.472 177.156 174.700 -0.027 0.000 1.039 137 T CA 1.565 63.648 62.100 -0.029 0.000 1.153 137 T CB -0.118 68.723 68.868 -0.044 0.000 0.863 137 T HN 0.243 nan 8.240 nan 0.000 0.428 138 R N 0.713 121.189 120.500 -0.040 0.000 2.081 138 R HA 0.031 4.371 4.340 -0.000 0.000 0.235 138 R C 2.200 178.488 176.300 -0.019 0.000 1.131 138 R CA 0.924 57.003 56.100 -0.035 0.000 0.960 138 R CB -0.979 29.291 30.300 -0.049 0.000 0.856 138 R HN 0.294 nan 8.270 nan 0.000 0.436 139 L N 0.092 121.318 121.223 0.004 0.000 2.012 139 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 139 L C 1.964 178.827 176.870 -0.011 0.000 1.073 139 L CA 1.968 56.819 54.840 0.019 0.000 0.748 139 L CB -0.431 41.688 42.059 0.101 0.000 0.891 139 L HN 0.300 nan 8.230 nan 0.000 0.431 140 M N -1.102 118.495 119.600 -0.005 0.000 2.132 140 M HA -0.208 4.272 4.480 -0.000 0.000 0.263 140 M C 2.139 178.423 176.300 -0.027 0.000 1.065 140 M CA 1.780 57.068 55.300 -0.020 0.000 1.122 140 M CB -0.487 32.100 32.600 -0.021 0.000 1.365 140 M HN 0.299 nan 8.290 nan 0.000 0.411 141 E N 0.500 120.685 120.200 -0.024 0.000 2.130 141 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 141 E C 1.966 178.551 176.600 -0.025 0.000 0.998 141 E CA 1.184 57.570 56.400 -0.023 0.000 0.806 141 E CB -0.190 29.497 29.700 -0.022 0.000 0.738 141 E HN 0.509 nan 8.360 nan 0.000 0.459 142 L N -0.109 121.094 121.223 -0.035 0.000 2.131 142 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 142 L C 2.530 179.356 176.870 -0.073 0.000 1.087 142 L CA 0.726 55.536 54.840 -0.051 0.000 0.767 142 L CB -0.178 41.844 42.059 -0.063 0.000 0.917 142 L HN -0.009 nan 8.230 nan 0.000 0.441 143 R N 0.029 120.485 120.500 -0.073 0.000 2.073 143 R HA -0.048 4.291 4.340 -0.000 0.000 0.229 143 R C 1.562 177.897 176.300 0.057 0.000 1.120 143 R CA 1.010 57.069 56.100 -0.069 0.000 0.967 143 R CB -0.161 30.107 30.300 -0.054 0.000 0.862 143 R HN 0.356 nan 8.270 nan 0.000 0.436 144 N N 0.705 119.430 118.700 0.042 0.000 2.461 144 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 144 N C -0.190 175.352 175.510 0.052 0.000 1.134 144 N CA 0.189 53.267 53.050 0.047 0.000 0.878 144 N CB 0.176 38.618 38.487 -0.075 0.000 0.972 144 N HN 0.043 nan 8.380 nan 0.000 0.456 145 L N 2.241 123.487 121.223 0.037 0.000 2.315 145 L HA 0.176 4.516 4.340 -0.000 0.000 0.283 145 L C 0.032 176.934 176.870 0.054 0.000 1.089 145 L CA 0.126 54.987 54.840 0.035 0.000 0.833 145 L CB 0.010 42.077 42.059 0.014 0.000 1.170 145 L HN 0.129 nan 8.230 nan 0.000 0.442 146 N N 3.679 122.428 118.700 0.080 0.000 2.725 146 N HA -0.341 4.399 4.740 -0.000 0.000 0.251 146 N C 0.731 176.294 175.510 0.089 0.000 1.031 146 N CA 1.173 54.281 53.050 0.096 0.000 0.720 146 N CB -1.508 37.016 38.487 0.063 0.000 0.930 146 N HN 0.784 nan 8.380 nan 0.000 0.543 147 Y N -0.050 120.198 120.300 -0.087 0.000 2.241 147 Y HA -0.252 4.298 4.550 -0.000 0.000 0.286 147 Y C 1.477 177.151 175.900 -0.376 0.000 1.166 147 Y CA 1.952 59.878 58.100 -0.290 0.000 1.203 147 Y CB -0.093 38.075 38.460 -0.487 0.000 0.977 147 Y HN 0.396 nan 8.280 nan 0.000 0.529 148 Y N -1.272 119.102 120.300 0.124 0.000 2.458 148 Y HA 0.085 4.635 4.550 -0.000 0.000 0.256 148 Y C 1.641 177.551 175.900 0.017 0.000 1.159 148 Y CA -0.140 57.990 58.100 0.050 0.000 1.261 148 Y CB -0.068 38.452 38.460 0.101 0.000 1.119 148 Y HN 0.042 nan 8.280 nan 0.000 0.524 149 D N 0.150 120.627 120.400 0.128 0.000 2.097 149 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 149 D C 0.614 176.947 176.300 0.056 0.000 0.989 149 D CA 1.296 55.349 54.000 0.087 0.000 0.827 149 D CB -0.507 40.333 40.800 0.067 0.000 0.966 149 D HN 0.070 nan 8.370 nan 0.000 0.456 150 T N 3.159 117.729 114.554 0.027 0.000 2.799 150 T HA 0.236 4.586 4.350 -0.000 0.000 0.296 150 T C -2.283 172.431 174.700 0.023 0.000 0.947 150 T CA -1.084 61.031 62.100 0.025 0.000 1.141 150 T CB 1.179 70.063 68.868 0.026 0.000 0.891 150 T HN -0.065 nan 8.240 nan 0.000 0.533 151 P HA 0.182 nan 4.420 nan 0.000 0.269 151 P C 1.061 178.374 177.300 0.021 0.000 1.209 151 P CA -0.398 62.720 63.100 0.028 0.000 0.776 151 P CB 0.559 32.274 31.700 0.024 0.000 0.876 152 L N 1.189 122.425 121.223 0.021 0.000 2.043 152 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 152 L C 2.011 178.888 176.870 0.012 0.000 1.075 152 L CA 1.743 56.592 54.840 0.016 0.000 0.752 152 L CB -0.653 41.417 42.059 0.019 0.000 0.891 152 L HN 0.407 nan 8.230 nan 0.000 0.432 153 E N 0.021 120.226 120.200 0.009 0.000 2.086 153 E HA -0.295 4.055 4.350 -0.000 0.000 0.200 153 E C 2.038 178.639 176.600 0.002 0.000 1.012 153 E CA 1.725 58.127 56.400 0.003 0.000 0.812 153 E CB -0.163 29.538 29.700 0.002 0.000 0.743 153 E HN 0.496 nan 8.360 nan 0.000 0.453 154 E N -0.364 119.840 120.200 0.006 0.000 2.230 154 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 154 E C 1.859 178.466 176.600 0.011 0.000 0.987 154 E CA 0.188 56.590 56.400 0.004 0.000 0.841 154 E CB 0.025 29.730 29.700 0.009 0.000 0.783 154 E HN 0.161 nan 8.360 nan 0.000 0.481 155 L N 1.407 122.646 121.223 0.028 0.000 2.093 155 L HA -0.077 4.262 4.340 -0.000 0.000 0.208 155 L C 2.118 179.018 176.870 0.050 0.000 1.085 155 L CA 1.628 56.504 54.840 0.059 0.000 0.755 155 L CB -0.308 41.775 42.059 0.039 0.000 0.904 155 L HN -0.004 nan 8.230 nan 0.000 0.435 156 R N -0.444 120.070 120.500 0.024 0.000 2.105 156 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 156 R C 2.243 178.538 176.300 -0.007 0.000 1.135 156 R CA 1.715 57.825 56.100 0.017 0.000 0.967 156 R CB -0.294 30.010 30.300 0.008 0.000 0.861 156 R HN 0.383 nan 8.270 nan 0.000 0.442 157 K N 0.440 120.825 120.400 -0.025 0.000 2.062 157 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 157 K C 2.221 178.751 176.600 -0.118 0.000 1.051 157 K CA 1.321 57.573 56.287 -0.058 0.000 0.941 157 K CB 0.002 32.469 32.500 -0.054 0.000 0.719 157 K HN 0.269 nan 8.250 nan 0.000 0.440 158 Q N 0.362 120.078 119.800 -0.138 0.000 2.050 158 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 158 Q C 2.180 177.920 176.000 -0.433 0.000 0.980 158 Q CA 1.285 56.876 55.803 -0.353 0.000 0.840 158 Q CB -0.170 28.399 28.738 -0.281 0.000 0.898 158 Q HN 0.076 nan 8.270 nan 0.000 0.424 159 R N 0.610 121.043 120.500 -0.112 0.000 2.120 159 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 159 R C 0.784 177.070 176.300 -0.023 0.000 1.123 159 R CA 1.548 57.672 56.100 0.040 0.000 0.975 159 R CB -0.634 29.760 30.300 0.157 0.000 0.866 159 R HN 0.372 nan 8.270 nan 0.000 0.446 160 G N -0.007 108.757 108.800 -0.059 0.000 2.248 160 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.252 160 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.252 160 G C 0.041 174.933 174.900 -0.013 0.000 1.085 160 G CA 0.226 45.294 45.100 -0.054 0.000 0.845 160 G HN 0.643 nan 8.290 nan 0.000 0.494 161 V N -2.726 117.190 119.914 0.002 0.000 3.170 161 V HA 0.824 4.944 4.120 -0.000 0.000 0.309 161 V C 0.796 176.890 176.094 -0.000 0.000 1.071 161 V CA -0.940 61.367 62.300 0.012 0.000 1.063 161 V CB 1.689 33.525 31.823 0.022 0.000 1.123 161 V HN 0.556 nan 8.190 nan 0.000 0.464 162 R N 1.802 122.303 120.500 0.001 0.000 2.215 162 R HA 0.526 4.866 4.340 -0.000 0.000 0.336 162 R C -1.318 174.985 176.300 0.005 0.000 0.996 162 R CA -0.561 55.538 56.100 -0.001 0.000 0.847 162 R CB 1.420 31.718 30.300 -0.003 0.000 1.127 162 R HN 0.753 nan 8.270 nan 0.000 0.465 163 V N 6.548 126.465 119.914 0.005 0.000 2.403 163 V HA -0.009 4.111 4.120 -0.000 0.000 0.265 163 V C 1.266 177.375 176.094 0.023 0.000 1.034 163 V CA 0.035 62.342 62.300 0.011 0.000 1.036 163 V CB 1.033 32.858 31.823 0.002 0.000 1.032 163 V HN 0.688 nan 8.190 nan 0.000 0.478 164 V N 3.977 123.915 119.914 0.039 0.000 2.599 164 V HA 0.077 4.197 4.120 -0.000 0.000 0.245 164 V C 0.767 176.942 176.094 0.136 0.000 1.046 164 V CA 1.076 63.414 62.300 0.062 0.000 1.065 164 V CB -0.320 31.532 31.823 0.049 0.000 0.703 164 V HN 0.936 nan 8.190 nan 0.000 0.464 165 H N -0.795 118.272 119.070 -0.004 0.000 3.086 165 H HA 0.528 5.084 4.556 -0.000 0.000 0.353 165 H C -1.992 173.336 175.328 0.001 0.000 1.134 165 H CA -0.654 55.393 56.048 -0.002 0.000 1.248 165 H CB 1.828 31.589 29.762 -0.002 0.000 1.878 165 H HN 0.105 nan 8.280 nan 0.000 0.527 166 L N 4.163 125.054 121.223 -0.553 0.000 2.410 166 L HA 0.426 4.766 4.340 -0.000 0.000 0.270 166 L C -0.668 175.886 176.870 -0.527 0.000 0.983 166 L CA -0.503 54.091 54.840 -0.411 0.000 0.822 166 L CB 2.457 44.407 42.059 -0.182 0.000 1.285 166 L HN 0.551 nan 8.230 nan 0.000 0.409 167 Q N 1.487 121.091 119.800 -0.327 0.000 2.397 167 Q HA 0.767 5.107 4.340 -0.000 0.000 0.275 167 Q C -1.217 174.733 176.000 -0.083 0.000 1.090 167 Q CA -0.525 55.167 55.803 -0.183 0.000 0.809 167 Q CB 3.144 31.824 28.738 -0.097 0.000 1.362 167 Q HN 0.793 nan 8.270 nan 0.000 0.431 168 S N 0.000 115.671 115.700 -0.048 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 168 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517