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 2chg_1_B DATA FIRST_RESID 4 DATA SEQUENCE FEIWVEKYRP RTLDEVVGQD EVIQRLKGYV ERKNIPHLLF SGPPGTGKTA DATA SEQUENCE TAIALARDLF GENWRDNFIE MNASDERGID VVRHKIKEFA RTAPIGGAPF DATA SEQUENCE KIIFLDEADA LTADAQAALR RTMEMYSKSC RFILSCNYVS RIIEPIQSRC DATA SEQUENCE AVFRFKPVPK EAMKKRLLEI CEKEGVKITE DGLEALIYIS GGDFRKAINA DATA SEQUENCE LQGAAAIGEV VDADTIYQIT AT 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.826 175.800 0.043 0.000 0.967 4 F CA 0.000 58.017 58.000 0.029 0.000 1.383 4 F CB 0.000 39.012 39.000 0.020 0.000 1.145 5 E N 6.431 126.143 120.200 -0.813 0.000 2.352 5 E HA 0.666 5.005 4.350 -0.018 0.000 0.280 5 E C -1.636 174.600 176.600 -0.608 0.000 0.930 5 E CA -0.918 55.143 56.400 -0.564 0.000 0.765 5 E CB 2.372 31.985 29.700 -0.145 0.000 1.219 5 E HN 0.658 nan 8.360 nan 0.000 0.434 6 I N 0.060 120.402 120.570 -0.380 0.000 2.436 6 I HA 0.403 4.562 4.170 -0.018 0.000 0.289 6 I C 0.233 176.422 176.117 0.119 0.000 1.010 6 I CA -0.825 60.379 61.300 -0.160 0.000 1.098 6 I CB 0.984 38.901 38.000 -0.139 0.000 1.266 6 I HN 0.607 nan 8.210 nan 0.000 0.434 7 W N 3.389 124.661 121.300 -0.046 0.000 2.425 7 W HA -0.006 4.643 4.660 -0.019 0.000 0.277 7 W C 2.108 178.674 176.519 0.077 0.000 1.231 7 W CA 0.151 57.538 57.345 0.070 0.000 1.248 7 W CB -0.758 28.833 29.460 0.218 0.000 1.117 7 W HN 0.432 nan 8.180 nan 0.000 0.568 8 V N 0.705 120.769 119.914 0.249 0.000 2.453 8 V HA -0.280 3.829 4.120 -0.018 0.000 0.252 8 V C 2.276 178.416 176.094 0.078 0.000 1.068 8 V CA 2.081 64.469 62.300 0.146 0.000 1.070 8 V CB -0.322 31.564 31.823 0.106 0.000 0.664 8 V HN 0.080 nan 8.190 nan 0.000 0.461 9 E N -0.734 119.494 120.200 0.047 0.000 2.162 9 E HA -0.062 4.277 4.350 -0.018 0.000 0.193 9 E C 2.150 178.695 176.600 -0.092 0.000 0.953 9 E CA 0.393 56.788 56.400 -0.009 0.000 0.849 9 E CB -0.140 29.563 29.700 0.005 0.000 0.810 9 E HN 0.524 nan 8.360 nan 0.000 0.470 10 K N 0.253 120.560 120.400 -0.154 0.000 2.074 10 K HA -0.148 4.161 4.320 -0.018 0.000 0.209 10 K C 0.721 176.929 176.600 -0.653 0.000 1.048 10 K CA 1.312 57.334 56.287 -0.443 0.000 0.926 10 K CB -0.040 32.095 32.500 -0.608 0.000 0.713 10 K HN 0.109 nan 8.250 nan 0.000 0.444 11 Y N 0.450 120.708 120.300 -0.070 0.000 2.756 11 Y HA 0.198 4.737 4.550 -0.018 0.000 0.300 11 Y C 0.021 175.850 175.900 -0.119 0.000 1.113 11 Y CA -0.772 57.263 58.100 -0.108 0.000 1.291 11 Y CB 0.406 38.799 38.460 -0.113 0.000 1.175 11 Y HN -0.043 nan 8.280 nan 0.000 0.534 12 R N 2.106 122.571 120.500 -0.057 0.000 2.491 12 R HA 0.212 4.541 4.340 -0.018 0.000 0.283 12 R C -2.684 173.537 176.300 -0.132 0.000 1.072 12 R CA -1.555 54.488 56.100 -0.096 0.000 1.048 12 R CB 0.329 30.569 30.300 -0.099 0.000 0.983 12 R HN -0.032 nan 8.270 nan 0.000 0.450 13 P HA -0.001 nan 4.420 nan 0.000 0.262 13 P C -0.586 176.586 177.300 -0.213 0.000 1.182 13 P CA 0.220 63.220 63.100 -0.166 0.000 0.761 13 P CB 0.650 32.251 31.700 -0.166 0.000 0.795 14 R N 0.192 120.569 120.500 -0.205 0.000 2.282 14 R HA 0.219 4.548 4.340 -0.018 0.000 0.195 14 R C 0.809 176.953 176.300 -0.260 0.000 0.909 14 R CA 0.442 56.385 56.100 -0.261 0.000 1.039 14 R CB 0.389 30.567 30.300 -0.203 0.000 1.015 14 R HN 0.436 nan 8.270 nan 0.000 0.513 15 T N -1.468 112.967 114.554 -0.199 0.000 2.868 15 T HA 0.188 4.527 4.350 -0.018 0.000 0.306 15 T C 0.084 174.700 174.700 -0.141 0.000 1.224 15 T CA -0.734 61.264 62.100 -0.169 0.000 1.012 15 T CB 1.083 69.873 68.868 -0.129 0.000 1.221 15 T HN -0.173 nan 8.240 nan 0.000 0.499 16 L N 1.901 123.052 121.223 -0.120 0.000 2.127 16 L HA 0.045 4.374 4.340 -0.018 0.000 0.211 16 L C 2.047 178.869 176.870 -0.081 0.000 1.089 16 L CA 1.813 56.596 54.840 -0.095 0.000 0.757 16 L CB -0.835 41.179 42.059 -0.075 0.000 0.899 16 L HN 0.704 nan 8.230 nan 0.000 0.434 17 D N -0.611 119.744 120.400 -0.074 0.000 2.310 17 D HA -0.143 4.486 4.640 -0.018 0.000 0.212 17 D C 1.925 178.187 176.300 -0.065 0.000 0.965 17 D CA 0.584 54.547 54.000 -0.062 0.000 0.879 17 D CB 0.207 40.974 40.800 -0.054 0.000 0.921 17 D HN 0.464 nan 8.370 nan 0.000 0.510 18 E N -0.038 120.114 120.200 -0.081 0.000 2.435 18 E HA -0.006 4.333 4.350 -0.018 0.000 0.195 18 E C 0.814 177.355 176.600 -0.098 0.000 1.029 18 E CA -0.154 56.194 56.400 -0.088 0.000 0.865 18 E CB 0.770 30.409 29.700 -0.102 0.000 0.833 18 E HN 0.058 nan 8.360 nan 0.000 0.510 19 V N 0.295 120.155 119.914 -0.089 0.000 2.649 19 V HA 0.254 4.363 4.120 -0.018 0.000 0.292 19 V C -0.128 175.941 176.094 -0.041 0.000 1.055 19 V CA -0.422 61.833 62.300 -0.075 0.000 1.023 19 V CB 1.540 33.335 31.823 -0.047 0.000 0.992 19 V HN -0.215 nan 8.190 nan 0.000 0.480 20 V N 5.524 125.433 119.914 -0.007 0.000 2.680 20 V HA 0.792 4.901 4.120 -0.018 0.000 0.309 20 V C 1.057 177.210 176.094 0.099 0.000 1.052 20 V CA 0.497 62.827 62.300 0.051 0.000 0.908 20 V CB 1.243 33.123 31.823 0.094 0.000 1.001 20 V HN 1.658 nan 8.190 nan 0.000 0.431 21 G N 3.405 112.245 108.800 0.067 0.000 2.148 21 G HA2 -0.187 3.762 3.960 -0.018 0.000 0.254 21 G HA3 -0.187 3.762 3.960 -0.018 0.000 0.254 21 G C 0.199 175.109 174.900 0.017 0.000 0.981 21 G CA 0.352 45.489 45.100 0.061 0.000 0.670 21 G HN 0.622 nan 8.290 nan 0.000 0.528 22 Q N 0.001 119.782 119.800 -0.032 0.000 2.227 22 Q HA 0.195 4.524 4.340 -0.018 0.000 0.332 22 Q C 0.521 176.433 176.000 -0.147 0.000 0.878 22 Q CA -0.192 55.529 55.803 -0.138 0.000 1.120 22 Q CB 0.603 29.189 28.738 -0.254 0.000 1.315 22 Q HN 0.372 nan 8.270 nan 0.000 0.414 23 D N 1.212 121.561 120.400 -0.086 0.000 2.149 23 D HA -0.208 4.421 4.640 -0.018 0.000 0.198 23 D C 1.627 177.882 176.300 -0.076 0.000 0.990 23 D CA 0.987 54.945 54.000 -0.070 0.000 0.839 23 D CB 0.438 41.212 40.800 -0.045 0.000 0.948 23 D HN 0.332 nan 8.370 nan 0.000 0.460 24 E N 0.915 121.064 120.200 -0.086 0.000 2.038 24 E HA -0.148 4.191 4.350 -0.018 0.000 0.195 24 E C 2.172 178.734 176.600 -0.062 0.000 1.000 24 E CA 0.812 57.167 56.400 -0.075 0.000 0.803 24 E CB -0.063 29.587 29.700 -0.082 0.000 0.750 24 E HN 0.085 nan 8.360 nan 0.000 0.448 25 V N 1.846 121.687 119.914 -0.120 0.000 2.261 25 V HA -0.265 3.844 4.120 -0.018 0.000 0.246 25 V C 2.633 178.709 176.094 -0.030 0.000 1.047 25 V CA 1.471 63.731 62.300 -0.067 0.000 1.015 25 V CB -0.437 31.094 31.823 -0.487 0.000 0.642 25 V HN 0.299 nan 8.190 nan 0.000 0.446 26 I N -0.153 120.351 120.570 -0.111 0.000 2.208 26 I HA -0.217 3.942 4.170 -0.018 0.000 0.245 26 I C 2.633 178.731 176.117 -0.032 0.000 1.097 26 I CA 1.556 62.809 61.300 -0.077 0.000 1.363 26 I CB -1.311 36.639 38.000 -0.083 0.000 1.051 26 I HN 0.381 nan 8.210 nan 0.000 0.413 27 Q N 0.612 120.395 119.800 -0.029 0.000 2.084 27 Q HA -0.154 4.175 4.340 -0.018 0.000 0.202 27 Q C 2.390 178.381 176.000 -0.016 0.000 0.978 27 Q CA 1.433 57.220 55.803 -0.026 0.000 0.844 27 Q CB -0.437 28.281 28.738 -0.033 0.000 0.898 27 Q HN 0.496 nan 8.270 nan 0.000 0.426 28 R N -0.323 120.192 120.500 0.025 0.000 2.081 28 R HA -0.089 4.240 4.340 -0.018 0.000 0.235 28 R C 2.178 178.506 176.300 0.046 0.000 1.131 28 R CA 0.720 56.843 56.100 0.038 0.000 0.960 28 R CB -0.261 30.142 30.300 0.171 0.000 0.856 28 R HN 0.113 nan 8.270 nan 0.000 0.436 29 L N 1.384 122.695 121.223 0.146 0.000 2.093 29 L HA -0.136 4.194 4.340 -0.018 0.000 0.208 29 L C 1.794 178.720 176.870 0.094 0.000 1.085 29 L CA 1.738 56.666 54.840 0.147 0.000 0.755 29 L CB -0.443 41.620 42.059 0.007 0.000 0.904 29 L HN 0.056 nan 8.230 nan 0.000 0.435 30 K N -1.135 119.278 120.400 0.021 0.000 2.211 30 K HA -0.087 4.222 4.320 -0.018 0.000 0.203 30 K C 2.036 178.634 176.600 -0.004 0.000 1.050 30 K CA 0.967 57.256 56.287 0.003 0.000 0.945 30 K CB -0.455 32.033 32.500 -0.019 0.000 0.732 30 K HN 0.444 nan 8.250 nan 0.000 0.451 31 G N 0.491 109.257 108.800 -0.057 0.000 2.418 31 G HA2 -0.251 3.698 3.960 -0.018 0.000 0.217 31 G HA3 -0.251 3.698 3.960 -0.018 0.000 0.217 31 G C 1.099 175.970 174.900 -0.047 0.000 1.158 31 G CA 0.755 45.791 45.100 -0.107 0.000 0.771 31 G HN 0.201 nan 8.290 nan 0.000 0.545 32 Y N 0.389 120.728 120.300 0.065 0.000 2.242 32 Y HA -0.074 4.466 4.550 -0.017 0.000 0.291 32 Y C 2.989 178.918 175.900 0.049 0.000 1.137 32 Y CA 0.712 58.853 58.100 0.068 0.000 1.181 32 Y CB -0.844 37.668 38.460 0.085 0.000 0.989 32 Y HN 0.142 nan 8.280 nan 0.000 0.527 33 V N -0.677 119.339 119.914 0.170 0.000 2.548 33 V HA -0.192 3.917 4.120 -0.018 0.000 0.249 33 V C 1.787 177.917 176.094 0.062 0.000 1.055 33 V CA 1.898 64.248 62.300 0.084 0.000 1.065 33 V CB -0.305 31.529 31.823 0.018 0.000 0.681 33 V HN 0.375 nan 8.190 nan 0.000 0.462 34 E N 0.419 120.651 120.200 0.053 0.000 2.058 34 E HA -0.209 4.130 4.350 -0.018 0.000 0.194 34 E C 2.372 179.007 176.600 0.060 0.000 0.997 34 E CA 1.844 58.267 56.400 0.039 0.000 0.801 34 E CB -0.196 29.517 29.700 0.021 0.000 0.746 34 E HN 0.603 nan 8.360 nan 0.000 0.450 35 R N 0.331 120.886 120.500 0.092 0.000 2.280 35 R HA 0.007 4.336 4.340 -0.018 0.000 0.207 35 R C 0.468 176.843 176.300 0.126 0.000 1.043 35 R CA 0.470 56.637 56.100 0.112 0.000 1.006 35 R CB -0.015 30.376 30.300 0.152 0.000 0.885 35 R HN 0.059 nan 8.270 nan 0.000 0.467 36 K N -0.038 120.436 120.400 0.124 0.000 3.209 36 K HA -0.198 4.111 4.320 -0.018 0.000 0.289 36 K C -0.507 176.225 176.600 0.220 0.000 1.191 36 K CA 0.861 57.224 56.287 0.126 0.000 0.851 36 K CB -1.108 31.447 32.500 0.092 0.000 1.242 36 K HN 0.191 nan 8.250 nan 0.000 0.480 37 N N 0.283 119.129 118.700 0.243 0.000 2.484 37 N HA 0.613 5.342 4.740 -0.018 0.000 0.269 37 N C -1.586 173.975 175.510 0.086 0.000 1.237 37 N CA -0.856 52.351 53.050 0.261 0.000 0.838 37 N CB 1.409 40.007 38.487 0.185 0.000 1.593 37 N HN 0.189 nan 8.380 nan 0.000 0.485 38 I N -1.249 119.227 120.570 -0.156 0.000 2.865 38 I HA 0.782 4.941 4.170 -0.018 0.000 0.302 38 I C -2.614 173.217 176.117 -0.477 0.000 1.140 38 I CA -2.069 58.957 61.300 -0.456 0.000 1.021 38 I CB 2.738 40.511 38.000 -0.379 0.000 1.233 38 I HN 0.295 nan 8.210 nan 0.000 0.427 39 P HA 0.226 nan 4.420 nan 0.000 0.289 39 P C -0.823 176.284 177.300 -0.321 0.000 1.299 39 P CA -0.111 62.782 63.100 -0.345 0.000 0.766 39 P CB 0.304 31.909 31.700 -0.158 0.000 1.226 40 H N -0.772 118.282 119.070 -0.028 0.000 2.790 40 H HA 0.217 4.762 4.556 -0.018 0.000 0.358 40 H C -0.101 175.269 175.328 0.069 0.000 1.103 40 H CA 0.414 56.486 56.048 0.041 0.000 1.426 40 H CB -0.031 29.789 29.762 0.096 0.000 1.424 40 H HN 0.162 nan 8.280 nan 0.000 0.599 41 L N 2.433 123.776 121.223 0.200 0.000 2.370 41 L HA 0.360 4.689 4.340 -0.018 0.000 0.266 41 L C -0.293 176.702 176.870 0.209 0.000 1.002 41 L CA -0.337 54.640 54.840 0.228 0.000 0.818 41 L CB 1.958 44.060 42.059 0.073 0.000 1.325 41 L HN 0.428 nan 8.230 nan 0.000 0.418 42 L N 2.964 124.428 121.223 0.401 0.000 2.372 42 L HA 0.503 4.832 4.340 -0.018 0.000 0.274 42 L C -1.314 175.960 176.870 0.674 0.000 0.988 42 L CA -0.264 54.791 54.840 0.358 0.000 0.833 42 L CB 1.183 43.402 42.059 0.267 0.000 1.236 42 L HN 0.460 nan 8.230 nan 0.000 0.410 43 F N 2.867 122.985 119.950 0.279 0.000 2.361 43 F HA 0.275 4.792 4.527 -0.017 0.000 0.364 43 F C 0.539 176.455 175.800 0.193 0.000 1.120 43 F CA -0.555 57.642 58.000 0.329 0.000 1.102 43 F CB 1.992 41.086 39.000 0.157 0.000 1.183 43 F HN 0.380 nan 8.300 nan 0.000 0.476 44 S N 3.034 118.997 115.700 0.438 0.000 2.482 44 S HA 0.915 5.374 4.470 -0.018 0.000 0.303 44 S C -0.234 174.488 174.600 0.204 0.000 1.091 44 S CA -0.178 58.163 58.200 0.235 0.000 1.057 44 S CB 1.561 64.885 63.200 0.207 0.000 1.031 44 S HN 1.012 nan 8.310 nan 0.000 0.485 45 G N 3.785 112.603 108.800 0.030 0.000 2.337 45 G HA2 0.305 4.254 3.960 -0.018 0.000 0.298 45 G HA3 0.305 4.254 3.960 -0.018 0.000 0.298 45 G C -3.638 171.210 174.900 -0.087 0.000 1.335 45 G CA -0.841 44.260 45.100 0.002 0.000 0.875 45 G HN 0.546 nan 8.290 nan 0.000 0.579 46 P HA 0.288 nan 4.420 nan 0.000 0.269 46 P C -2.310 174.980 177.300 -0.016 0.000 1.209 46 P CA -0.946 62.125 63.100 -0.049 0.000 0.776 46 P CB 0.065 31.765 31.700 -0.000 0.000 0.876 47 P HA -0.038 nan 4.420 nan 0.000 0.267 47 P C 0.869 178.189 177.300 0.034 0.000 1.200 47 P CA 0.988 64.096 63.100 0.012 0.000 0.772 47 P CB 0.076 31.788 31.700 0.019 0.000 0.855 48 G N 2.052 110.879 108.800 0.046 0.000 2.162 48 G HA2 -0.298 3.651 3.960 -0.018 0.000 0.260 48 G HA3 -0.298 3.651 3.960 -0.018 0.000 0.260 48 G C 0.776 175.744 174.900 0.115 0.000 0.976 48 G CA 0.712 45.858 45.100 0.078 0.000 0.655 48 G HN 0.690 nan 8.290 nan 0.000 0.533 49 T N -2.616 111.995 114.554 0.095 0.000 3.081 49 T HA 0.446 4.785 4.350 -0.018 0.000 0.255 49 T C 2.011 176.834 174.700 0.205 0.000 1.113 49 T CA 1.430 63.628 62.100 0.164 0.000 1.082 49 T CB 0.528 69.508 68.868 0.186 0.000 0.939 49 T HN 2.126 nan 8.240 nan 0.000 0.506 50 G N 1.324 110.175 108.800 0.085 0.000 2.147 50 G HA2 -0.160 3.789 3.960 -0.018 0.000 0.128 50 G HA3 -0.160 3.789 3.960 -0.018 0.000 0.128 50 G C 0.630 175.481 174.900 -0.082 0.000 1.026 50 G CA 0.056 45.194 45.100 0.063 0.000 0.693 50 G HN 0.449 nan 8.290 nan 0.000 0.499 51 K N -0.207 119.983 120.400 -0.351 0.000 2.026 51 K HA -0.054 4.255 4.320 -0.018 0.000 0.208 51 K C 2.523 179.112 176.600 -0.018 0.000 1.048 51 K CA 1.840 57.852 56.287 -0.458 0.000 0.929 51 K CB -0.271 32.015 32.500 -0.356 0.000 0.713 51 K HN 0.305 nan 8.250 nan 0.000 0.439 52 T N 1.360 115.859 114.554 -0.091 0.000 2.708 52 T HA -0.140 4.199 4.350 -0.018 0.000 0.266 52 T C 2.086 176.627 174.700 -0.264 0.000 1.037 52 T CA 1.394 63.270 62.100 -0.373 0.000 1.146 52 T CB -0.313 68.449 68.868 -0.178 0.000 0.865 52 T HN 0.333 nan 8.240 nan 0.000 0.435 53 A N 1.370 124.111 122.820 -0.132 0.000 1.908 53 A HA -0.168 4.141 4.320 -0.018 0.000 0.218 53 A C 2.604 180.118 177.584 -0.117 0.000 1.181 53 A CA 2.491 54.453 52.037 -0.126 0.000 0.627 53 A CB -1.333 17.610 19.000 -0.094 0.000 0.818 53 A HN 0.570 nan 8.150 nan 0.000 0.445 54 T N -1.451 113.095 114.554 -0.013 0.000 2.857 54 T HA 0.098 4.437 4.350 -0.018 0.000 0.266 54 T C 1.951 176.698 174.700 0.079 0.000 1.048 54 T CA 1.816 63.946 62.100 0.050 0.000 1.139 54 T CB -0.521 68.422 68.868 0.126 0.000 0.874 54 T HN 0.607 nan 8.240 nan 0.000 0.455 55 A N 1.577 124.483 122.820 0.144 0.000 1.873 55 A HA -0.003 4.306 4.320 -0.018 0.000 0.218 55 A C 2.404 179.795 177.584 -0.323 0.000 1.193 55 A CA 1.914 53.949 52.037 -0.003 0.000 0.629 55 A CB -1.011 17.866 19.000 -0.205 0.000 0.826 55 A HN 0.644 nan 8.150 nan 0.000 0.447 56 I N -0.441 119.841 120.570 -0.480 0.000 2.179 56 I HA -0.296 3.863 4.170 -0.018 0.000 0.242 56 I C 2.987 178.735 176.117 -0.615 0.000 1.088 56 I CA 1.118 61.976 61.300 -0.737 0.000 1.357 56 I CB -0.358 37.333 38.000 -0.515 0.000 1.051 56 I HN 0.380 nan 8.210 nan 0.000 0.409 57 A N 0.566 123.146 122.820 -0.400 0.000 1.933 57 A HA -0.196 4.113 4.320 -0.018 0.000 0.218 57 A C 2.386 179.798 177.584 -0.287 0.000 1.175 57 A CA 1.355 53.191 52.037 -0.334 0.000 0.628 57 A CB -0.770 18.100 19.000 -0.217 0.000 0.814 57 A HN 0.451 nan 8.150 nan 0.000 0.444 58 L N -0.731 120.359 121.223 -0.222 0.000 2.005 58 L HA -0.166 4.163 4.340 -0.018 0.000 0.207 58 L C 2.923 179.631 176.870 -0.270 0.000 1.072 58 L CA 1.679 56.419 54.840 -0.166 0.000 0.744 58 L CB -0.721 41.307 42.059 -0.051 0.000 0.895 58 L HN 0.435 nan 8.230 nan 0.000 0.433 59 A N 0.303 122.922 122.820 -0.335 0.000 1.892 59 A HA -0.282 4.027 4.320 -0.018 0.000 0.218 59 A C 2.234 179.646 177.584 -0.286 0.000 1.188 59 A CA 2.066 53.896 52.037 -0.344 0.000 0.631 59 A CB -0.623 18.198 19.000 -0.298 0.000 0.822 59 A HN 0.497 nan 8.150 nan 0.000 0.447 60 R N -0.759 119.511 120.500 -0.382 0.000 2.115 60 R HA -0.088 4.241 4.340 -0.018 0.000 0.230 60 R C 1.548 177.716 176.300 -0.219 0.000 1.111 60 R CA 1.274 57.154 56.100 -0.366 0.000 0.976 60 R CB -0.366 29.530 30.300 -0.672 0.000 0.870 60 R HN 0.483 nan 8.270 nan 0.000 0.445 61 D N 0.841 121.102 120.400 -0.233 0.000 2.117 61 D HA -0.089 4.540 4.640 -0.018 0.000 0.198 61 D C 1.995 178.201 176.300 -0.157 0.000 0.982 61 D CA 0.996 54.898 54.000 -0.162 0.000 0.828 61 D CB -0.088 40.630 40.800 -0.137 0.000 0.967 61 D HN 0.140 nan 8.370 nan 0.000 0.464 62 L N -0.816 120.239 121.223 -0.280 0.000 2.093 62 L HA -0.078 4.251 4.340 -0.018 0.000 0.208 62 L C 1.875 178.593 176.870 -0.253 0.000 1.085 62 L CA 1.037 55.645 54.840 -0.387 0.000 0.755 62 L CB -0.233 41.375 42.059 -0.751 0.000 0.904 62 L HN 0.020 nan 8.230 nan 0.000 0.435 63 F N -1.533 118.417 119.950 -0.001 0.000 2.724 63 F HA 0.312 4.828 4.527 -0.018 0.000 0.306 63 F C 1.778 177.612 175.800 0.057 0.000 1.100 63 F CA -0.012 58.001 58.000 0.021 0.000 1.255 63 F CB 0.273 39.324 39.000 0.086 0.000 1.072 63 F HN 0.152 nan 8.300 nan 0.000 0.589 64 G N 1.597 110.510 108.800 0.189 0.000 2.583 64 G HA2 -0.382 3.567 3.960 -0.018 0.000 0.292 64 G HA3 -0.382 3.567 3.960 -0.018 0.000 0.292 64 G C 0.564 175.605 174.900 0.235 0.000 1.203 64 G CA 0.572 45.753 45.100 0.136 0.000 0.987 64 G HN 0.368 nan 8.290 nan 0.000 0.554 65 E N 1.233 121.540 120.200 0.179 0.000 2.511 65 E HA 0.058 4.397 4.350 -0.018 0.000 0.196 65 E C 1.701 178.394 176.600 0.155 0.000 1.066 65 E CA 0.485 57.004 56.400 0.199 0.000 0.871 65 E CB -0.174 29.595 29.700 0.114 0.000 0.863 65 E HN 0.506 nan 8.360 nan 0.000 0.520 66 N N 0.630 119.415 118.700 0.142 0.000 2.313 66 N HA -0.027 4.702 4.740 -0.018 0.000 0.207 66 N C 1.159 176.711 175.510 0.071 0.000 1.141 66 N CA -0.206 52.870 53.050 0.044 0.000 0.830 66 N CB 0.133 38.606 38.487 -0.023 0.000 1.008 66 N HN 0.367 nan 8.380 nan 0.000 0.481 67 W N 1.355 122.723 121.300 0.113 0.000 2.388 67 W HA -0.026 4.623 4.660 -0.017 0.000 0.294 67 W C 1.533 178.165 176.519 0.190 0.000 1.212 67 W CA 0.402 57.883 57.345 0.226 0.000 1.271 67 W CB -0.632 28.922 29.460 0.155 0.000 1.126 67 W HN 0.050 nan 8.180 nan 0.000 0.535 68 R N 0.930 120.805 120.500 -1.042 0.000 2.092 68 R HA -0.132 4.197 4.340 -0.018 0.000 0.231 68 R C 1.707 177.783 176.300 -0.373 0.000 1.119 68 R CA 2.005 57.435 56.100 -1.117 0.000 0.970 68 R CB -0.377 29.277 30.300 -1.077 0.000 0.864 68 R HN -0.053 nan 8.270 nan 0.000 0.440 69 D N -0.204 120.049 120.400 -0.246 0.000 2.317 69 D HA -0.049 4.581 4.640 -0.018 0.000 0.211 69 D C 0.471 176.742 176.300 -0.048 0.000 0.966 69 D CA 0.722 54.649 54.000 -0.122 0.000 0.876 69 D CB 0.064 40.777 40.800 -0.145 0.000 0.927 69 D HN 0.229 nan 8.370 nan 0.000 0.519 70 N N -0.378 118.292 118.700 -0.049 0.000 2.204 70 N HA 0.063 4.792 4.740 -0.018 0.000 0.219 70 N C -0.685 175.052 175.510 0.378 0.000 1.151 70 N CA -0.140 52.868 53.050 -0.071 0.000 0.867 70 N CB 1.197 39.234 38.487 -0.750 0.000 1.043 70 N HN 0.105 nan 8.380 nan 0.000 0.516 71 F N 0.894 121.005 119.950 0.269 0.000 2.574 71 F HA 0.577 5.095 4.527 -0.016 0.000 0.313 71 F C -1.506 174.282 175.800 -0.019 0.000 1.130 71 F CA -0.940 57.212 58.000 0.253 0.000 0.936 71 F CB 1.757 40.988 39.000 0.386 0.000 1.219 71 F HN -0.251 nan 8.300 nan 0.000 0.445 72 I N 4.590 124.557 120.570 -1.006 0.000 2.686 72 I HA 0.391 4.550 4.170 -0.018 0.000 0.295 72 I C -1.479 174.047 176.117 -0.985 0.000 1.114 72 I CA -0.429 60.272 61.300 -0.998 0.000 1.038 72 I CB 2.245 39.452 38.000 -1.323 0.000 1.238 72 I HN 0.664 nan 8.210 nan 0.000 0.420 73 E N 7.339 127.219 120.200 -0.535 0.000 2.179 73 E HA 0.626 4.966 4.350 -0.018 0.000 0.275 73 E C -1.241 175.279 176.600 -0.132 0.000 0.945 73 E CA -0.581 55.709 56.400 -0.183 0.000 0.792 73 E CB 2.018 31.752 29.700 0.057 0.000 1.125 73 E HN 0.438 nan 8.360 nan 0.000 0.397 74 M N 1.796 121.345 119.600 -0.085 0.000 2.550 74 M HA 0.333 4.802 4.480 -0.018 0.000 0.292 74 M C -0.773 175.488 176.300 -0.065 0.000 1.221 74 M CA -0.944 54.305 55.300 -0.085 0.000 0.873 74 M CB 2.163 34.693 32.600 -0.116 0.000 1.727 74 M HN 0.302 nan 8.290 nan 0.000 0.459 75 N N 1.020 119.696 118.700 -0.041 0.000 2.414 75 N HA 0.371 5.100 4.740 -0.018 0.000 0.256 75 N C 0.335 175.813 175.510 -0.052 0.000 1.029 75 N CA 0.126 53.151 53.050 -0.042 0.000 0.948 75 N CB 1.843 40.324 38.487 -0.010 0.000 1.102 75 N HN 0.871 nan 8.380 nan 0.000 0.496 76 A N 2.718 125.492 122.820 -0.076 0.000 2.070 76 A HA -0.121 4.188 4.320 -0.018 0.000 0.220 76 A C 1.382 178.943 177.584 -0.038 0.000 1.159 76 A CA 1.457 53.456 52.037 -0.063 0.000 0.656 76 A CB -0.266 18.683 19.000 -0.084 0.000 0.800 76 A HN 0.671 nan 8.150 nan 0.000 0.453 77 S N 0.149 115.831 115.700 -0.031 0.000 2.704 77 S HA 0.169 4.629 4.470 -0.018 0.000 0.241 77 S C -0.168 174.426 174.600 -0.010 0.000 1.264 77 S CA -0.501 57.689 58.200 -0.017 0.000 1.236 77 S CB -0.423 62.770 63.200 -0.011 0.000 0.928 77 S HN 0.412 nan 8.310 nan 0.000 0.492 78 D N 1.581 121.974 120.400 -0.011 0.000 2.424 78 D HA 0.045 4.674 4.640 -0.018 0.000 0.244 78 D C 0.803 177.101 176.300 -0.003 0.000 1.134 78 D CA 0.194 54.191 54.000 -0.005 0.000 0.881 78 D CB 0.878 41.675 40.800 -0.004 0.000 1.191 78 D HN 0.482 nan 8.370 nan 0.000 0.445 79 E N 2.370 122.569 120.200 -0.001 0.000 2.268 79 E HA -0.166 4.173 4.350 -0.018 0.000 0.195 79 E C 1.721 178.319 176.600 -0.002 0.000 0.995 79 E CA 0.646 57.045 56.400 -0.001 0.000 0.836 79 E CB 0.265 29.965 29.700 -0.000 0.000 0.763 79 E HN 0.367 nan 8.360 nan 0.000 0.491 80 R N -0.045 120.454 120.500 -0.002 0.000 2.193 80 R HA 0.018 4.347 4.340 -0.018 0.000 0.229 80 R C 0.727 177.025 176.300 -0.003 0.000 1.110 80 R CA 0.759 56.857 56.100 -0.003 0.000 0.988 80 R CB 0.064 30.362 30.300 -0.003 0.000 0.871 80 R HN 0.184 nan 8.270 nan 0.000 0.458 81 G N -0.607 108.192 108.800 -0.001 0.000 2.570 81 G HA2 -0.189 3.760 3.960 -0.018 0.000 0.686 81 G HA3 -0.189 3.760 3.960 -0.018 0.000 0.686 81 G C 0.101 175.002 174.900 0.002 0.000 1.257 81 G CA -0.444 44.656 45.100 -0.001 0.000 0.846 81 G HN 0.063 nan 8.290 nan 0.000 0.627 82 I N 0.397 120.966 120.570 -0.001 0.000 2.399 82 I HA -0.065 4.094 4.170 -0.018 0.000 0.254 82 I C 2.025 178.151 176.117 0.015 0.000 1.146 82 I CA 2.476 63.776 61.300 0.000 0.000 1.412 82 I CB -0.207 37.788 38.000 -0.009 0.000 1.076 82 I HN 0.548 nan 8.210 nan 0.000 0.432 83 D N -0.329 120.082 120.400 0.018 0.000 2.117 83 D HA -0.125 4.504 4.640 -0.018 0.000 0.197 83 D C 2.405 178.741 176.300 0.060 0.000 0.987 83 D CA 1.429 55.449 54.000 0.034 0.000 0.829 83 D CB -0.252 40.559 40.800 0.019 0.000 0.961 83 D HN 0.270 nan 8.370 nan 0.000 0.460 84 V N 0.461 120.401 119.914 0.042 0.000 2.358 84 V HA -0.184 3.925 4.120 -0.018 0.000 0.246 84 V C 2.615 178.761 176.094 0.087 0.000 1.047 84 V CA 0.932 63.267 62.300 0.059 0.000 1.035 84 V CB -0.423 31.414 31.823 0.024 0.000 0.658 84 V HN 0.060 nan 8.190 nan 0.000 0.452 85 V N -0.138 119.805 119.914 0.049 0.000 2.343 85 V HA -0.294 3.815 4.120 -0.018 0.000 0.247 85 V C 2.562 178.689 176.094 0.055 0.000 1.051 85 V CA 2.349 64.669 62.300 0.035 0.000 1.036 85 V CB -0.780 31.048 31.823 0.008 0.000 0.654 85 V HN 0.424 nan 8.190 nan 0.000 0.451 86 R N -1.050 119.491 120.500 0.069 0.000 2.096 86 R HA -0.177 4.152 4.340 -0.018 0.000 0.235 86 R C 2.503 178.872 176.300 0.115 0.000 1.127 86 R CA 1.554 57.707 56.100 0.088 0.000 0.968 86 R CB -0.449 29.897 30.300 0.078 0.000 0.861 86 R HN 0.679 nan 8.270 nan 0.000 0.440 87 H N 0.621 119.715 119.070 0.040 0.000 2.357 87 H HA -0.079 4.477 4.556 0.001 0.000 0.301 87 H C 1.454 176.802 175.328 0.033 0.000 1.082 87 H CA 1.617 57.689 56.048 0.040 0.000 1.342 87 H CB 0.305 30.082 29.762 0.026 0.000 1.389 87 H HN 0.120 nan 8.280 nan 0.000 0.511 88 K N 0.246 120.666 120.400 0.033 0.000 2.057 88 K HA -0.109 4.200 4.320 -0.018 0.000 0.207 88 K C 2.436 179.001 176.600 -0.058 0.000 1.049 88 K CA 1.289 57.559 56.287 -0.029 0.000 0.931 88 K CB 0.025 32.529 32.500 0.007 0.000 0.714 88 K HN 0.289 nan 8.250 nan 0.000 0.440 89 I N 1.560 122.117 120.570 -0.022 0.000 2.127 89 I HA -0.338 3.821 4.170 -0.018 0.000 0.241 89 I C 2.647 178.682 176.117 -0.138 0.000 1.075 89 I CA 1.358 62.651 61.300 -0.011 0.000 1.334 89 I CB -0.323 37.742 38.000 0.108 0.000 1.040 89 I HN 0.169 nan 8.210 nan 0.000 0.405 90 K N 0.822 121.142 120.400 -0.132 0.000 2.059 90 K HA -0.270 4.039 4.320 -0.018 0.000 0.212 90 K C 1.999 178.476 176.600 -0.206 0.000 1.050 90 K CA 1.824 58.016 56.287 -0.158 0.000 0.927 90 K CB -0.094 32.405 32.500 -0.001 0.000 0.714 90 K HN 0.222 nan 8.250 nan 0.000 0.447 91 E N -0.019 120.033 120.200 -0.246 0.000 2.153 91 E HA -0.167 4.172 4.350 -0.018 0.000 0.194 91 E C 1.728 178.277 176.600 -0.085 0.000 0.988 91 E CA 0.840 57.130 56.400 -0.183 0.000 0.811 91 E CB -0.320 29.253 29.700 -0.212 0.000 0.746 91 E HN 0.386 nan 8.360 nan 0.000 0.466 92 F N 0.922 120.740 119.950 -0.220 0.000 2.234 92 F HA 0.049 4.564 4.527 -0.021 0.000 0.296 92 F C 1.986 177.654 175.800 -0.221 0.000 1.089 92 F CA 1.201 59.082 58.000 -0.199 0.000 1.343 92 F CB -0.076 38.802 39.000 -0.202 0.000 1.040 92 F HN -0.051 nan 8.300 nan 0.000 0.498 93 A N 0.588 123.200 122.820 -0.347 0.000 2.251 93 A HA 0.043 4.352 4.320 -0.018 0.000 0.209 93 A C 1.888 179.297 177.584 -0.292 0.000 1.187 93 A CA 0.538 52.293 52.037 -0.471 0.000 0.823 93 A CB -0.770 17.739 19.000 -0.818 0.000 0.846 93 A HN 0.536 nan 8.150 nan 0.000 0.486 94 R N 0.052 120.425 120.500 -0.213 0.000 2.297 94 R HA 0.066 4.396 4.340 -0.018 0.000 0.197 94 R C 0.457 176.695 176.300 -0.104 0.000 0.943 94 R CA 1.044 57.089 56.100 -0.092 0.000 1.038 94 R CB -0.877 29.393 30.300 -0.049 0.000 0.957 94 R HN 0.313 nan 8.270 nan 0.000 0.484 95 T N -2.351 112.096 114.554 -0.180 0.000 2.925 95 T HA 0.773 5.113 4.350 -0.018 0.000 0.285 95 T C 0.247 174.831 174.700 -0.193 0.000 1.021 95 T CA -0.730 61.270 62.100 -0.167 0.000 1.042 95 T CB 1.842 70.606 68.868 -0.175 0.000 1.037 95 T HN 0.217 nan 8.240 nan 0.000 0.481 96 A N 2.609 125.344 122.820 -0.142 0.000 2.425 96 A HA 0.592 4.901 4.320 -0.018 0.000 0.242 96 A C -2.168 175.307 177.584 -0.182 0.000 1.077 96 A CA -1.340 50.620 52.037 -0.128 0.000 0.781 96 A CB -1.019 17.930 19.000 -0.086 0.000 1.020 96 A HN 0.723 nan 8.150 nan 0.000 0.494 97 P HA 0.135 nan 4.420 nan 0.000 0.269 97 P C -0.672 176.502 177.300 -0.210 0.000 1.205 97 P CA 0.455 63.413 63.100 -0.235 0.000 0.780 97 P CB 0.274 31.843 31.700 -0.220 0.000 0.858 98 I N 0.434 120.859 120.570 -0.241 0.000 2.460 98 I HA 0.416 4.575 4.170 -0.018 0.000 0.298 98 I C 1.279 177.296 176.117 -0.167 0.000 0.989 98 I CA 0.160 61.351 61.300 -0.182 0.000 1.173 98 I CB 1.079 38.975 38.000 -0.173 0.000 1.338 98 I HN 0.643 nan 8.210 nan 0.000 0.456 99 G N 3.810 112.541 108.800 -0.115 0.000 2.168 99 G HA2 -0.146 3.803 3.960 -0.018 0.000 0.257 99 G HA3 -0.146 3.803 3.960 -0.018 0.000 0.257 99 G C 0.930 175.784 174.900 -0.076 0.000 0.997 99 G CA 0.459 45.508 45.100 -0.085 0.000 0.708 99 G HN 1.650 nan 8.290 nan 0.000 0.520 100 G N -1.909 106.838 108.800 -0.089 0.000 2.159 100 G HA2 0.246 4.195 3.960 -0.018 0.000 0.227 100 G HA3 0.246 4.195 3.960 -0.018 0.000 0.227 100 G C 0.790 175.637 174.900 -0.088 0.000 0.986 100 G CA 1.011 46.069 45.100 -0.069 0.000 0.651 100 G HN 2.273 nan 8.290 nan 0.000 0.523 101 A N 0.900 123.623 122.820 -0.161 0.000 2.498 101 A HA 0.605 4.914 4.320 -0.018 0.000 0.239 101 A C 0.180 177.639 177.584 -0.209 0.000 1.068 101 A CA 0.049 51.941 52.037 -0.241 0.000 0.766 101 A CB 0.471 19.119 19.000 -0.588 0.000 1.003 101 A HN 0.180 nan 8.150 nan 0.000 0.497 102 P HA 0.050 nan 4.420 nan 0.000 0.225 102 P C -0.132 177.181 177.300 0.022 0.000 1.156 102 P CA 1.154 64.197 63.100 -0.094 0.000 0.787 102 P CB -0.178 31.499 31.700 -0.038 0.000 0.802 103 F N -2.883 117.118 119.950 0.085 0.000 2.877 103 F HA 0.658 5.174 4.527 -0.019 0.000 0.319 103 F C -0.899 174.902 175.800 0.001 0.000 1.174 103 F CA -1.768 56.266 58.000 0.056 0.000 0.903 103 F CB 0.695 39.765 39.000 0.115 0.000 1.357 103 F HN -0.507 nan 8.300 nan 0.000 0.472 104 K N 0.939 121.525 120.400 0.311 0.000 2.208 104 K HA 0.756 5.066 4.320 -0.018 0.000 0.247 104 K C -1.363 175.527 176.600 0.484 0.000 0.953 104 K CA -0.665 55.760 56.287 0.231 0.000 0.837 104 K CB 2.489 34.958 32.500 -0.050 0.000 1.131 104 K HN 0.581 nan 8.250 nan 0.000 0.431 105 I N 3.241 124.153 120.570 0.570 0.000 2.404 105 I HA 0.354 4.513 4.170 -0.018 0.000 0.293 105 I C -0.581 175.604 176.117 0.113 0.000 0.992 105 I CA -0.696 60.857 61.300 0.421 0.000 1.149 105 I CB 1.279 39.672 38.000 0.656 0.000 1.315 105 I HN 0.358 nan 8.210 nan 0.000 0.446 106 I N 6.214 126.694 120.570 -0.151 0.000 2.355 106 I HA 0.251 4.411 4.170 -0.018 0.000 0.288 106 I C -0.799 175.228 176.117 -0.150 0.000 0.999 106 I CA -0.546 60.557 61.300 -0.329 0.000 1.163 106 I CB 1.365 39.078 38.000 -0.479 0.000 1.316 106 I HN 0.401 nan 8.210 nan 0.000 0.454 107 F N 8.167 127.899 119.950 -0.364 0.000 2.391 107 F HA 0.523 5.039 4.527 -0.018 0.000 0.359 107 F C -0.876 174.839 175.800 -0.143 0.000 1.122 107 F CA -0.501 57.386 58.000 -0.188 0.000 1.120 107 F CB 0.623 39.555 39.000 -0.113 0.000 1.142 107 F HN 0.242 nan 8.300 nan 0.000 0.483 108 L N 6.192 127.056 121.223 -0.597 0.000 2.277 108 L HA 0.307 4.636 4.340 -0.018 0.000 0.284 108 L C -0.442 176.006 176.870 -0.703 0.000 1.028 108 L CA -0.775 53.779 54.840 -0.477 0.000 0.835 108 L CB 0.911 42.844 42.059 -0.210 0.000 1.215 108 L HN 0.510 nan 8.230 nan 0.000 0.425 109 D N 2.899 122.938 120.400 -0.601 0.000 2.341 109 D HA 0.088 4.717 4.640 -0.018 0.000 0.245 109 D C 0.273 176.460 176.300 -0.187 0.000 1.106 109 D CA 0.252 54.014 54.000 -0.398 0.000 0.905 109 D CB 0.730 41.490 40.800 -0.067 0.000 1.202 109 D HN 0.540 nan 8.370 nan 0.000 0.426 110 E N 0.833 120.962 120.200 -0.118 0.000 2.320 110 E HA -0.275 4.065 4.350 -0.018 0.000 0.234 110 E C 0.476 177.037 176.600 -0.064 0.000 1.183 110 E CA 0.387 56.751 56.400 -0.059 0.000 0.713 110 E CB -1.280 28.404 29.700 -0.027 0.000 1.226 110 E HN 0.482 nan 8.360 nan 0.000 0.382 111 A N 1.220 123.988 122.820 -0.087 0.000 2.015 111 A HA -0.203 4.106 4.320 -0.018 0.000 0.219 111 A C 1.766 179.331 177.584 -0.032 0.000 1.163 111 A CA 1.612 53.606 52.037 -0.071 0.000 0.646 111 A CB -0.105 18.843 19.000 -0.086 0.000 0.806 111 A HN 0.490 nan 8.150 nan 0.000 0.448 112 D N -0.011 120.383 120.400 -0.010 0.000 2.363 112 D HA 0.157 4.786 4.640 -0.018 0.000 0.226 112 D C 1.311 177.623 176.300 0.019 0.000 1.020 112 D CA 0.873 54.884 54.000 0.018 0.000 0.892 112 D CB -0.280 40.550 40.800 0.051 0.000 0.900 112 D HN 0.354 nan 8.370 nan 0.000 0.531 113 A N 0.246 123.069 122.820 0.006 0.000 2.208 113 A HA 0.184 4.493 4.320 -0.018 0.000 0.209 113 A C 1.249 178.833 177.584 0.001 0.000 1.161 113 A CA -0.176 51.865 52.037 0.008 0.000 0.782 113 A CB -0.304 18.698 19.000 0.003 0.000 0.816 113 A HN 0.237 nan 8.150 nan 0.000 0.477 114 L N 1.243 122.462 121.223 -0.007 0.000 2.417 114 L HA 0.219 4.548 4.340 -0.018 0.000 0.268 114 L C 1.214 178.080 176.870 -0.005 0.000 1.158 114 L CA -0.407 54.426 54.840 -0.011 0.000 0.819 114 L CB 0.962 43.008 42.059 -0.022 0.000 1.112 114 L HN 0.383 nan 8.230 nan 0.000 0.458 115 T N -0.756 113.794 114.554 -0.006 0.000 2.860 115 T HA 0.237 4.576 4.350 -0.018 0.000 0.299 115 T C 1.198 175.893 174.700 -0.008 0.000 1.045 115 T CA -0.169 61.929 62.100 -0.004 0.000 1.071 115 T CB 1.342 70.207 68.868 -0.005 0.000 0.985 115 T HN 0.669 nan 8.240 nan 0.000 0.537 116 A N 1.433 124.249 122.820 -0.006 0.000 1.940 116 A HA -0.115 4.194 4.320 -0.018 0.000 0.219 116 A C 2.053 179.629 177.584 -0.013 0.000 1.176 116 A CA 1.763 53.795 52.037 -0.009 0.000 0.631 116 A CB -0.977 18.020 19.000 -0.005 0.000 0.814 116 A HN 0.947 nan 8.150 nan 0.000 0.446 117 D N 0.252 120.645 120.400 -0.012 0.000 2.120 117 D HA -0.159 4.470 4.640 -0.018 0.000 0.191 117 D C 2.329 178.618 176.300 -0.019 0.000 0.994 117 D CA 1.871 55.863 54.000 -0.014 0.000 0.838 117 D CB -0.743 40.051 40.800 -0.010 0.000 0.976 117 D HN 0.402 nan 8.370 nan 0.000 0.447 118 A N 0.955 123.764 122.820 -0.018 0.000 1.958 118 A HA -0.287 4.022 4.320 -0.018 0.000 0.221 118 A C 2.111 179.675 177.584 -0.034 0.000 1.178 118 A CA 1.919 53.943 52.037 -0.022 0.000 0.642 118 A CB -0.764 18.226 19.000 -0.018 0.000 0.816 118 A HN 0.339 nan 8.150 nan 0.000 0.453 119 Q N -1.164 118.616 119.800 -0.034 0.000 2.230 119 Q HA -0.001 4.328 4.340 -0.018 0.000 0.202 119 Q C 2.391 178.358 176.000 -0.056 0.000 0.963 119 Q CA 1.001 56.776 55.803 -0.047 0.000 0.866 119 Q CB -0.288 28.428 28.738 -0.036 0.000 0.931 119 Q HN 0.725 nan 8.270 nan 0.000 0.452 120 A N 1.166 123.960 122.820 -0.043 0.000 1.897 120 A HA -0.032 4.277 4.320 -0.018 0.000 0.215 120 A C 2.291 179.844 177.584 -0.052 0.000 1.181 120 A CA 1.327 53.337 52.037 -0.045 0.000 0.620 120 A CB -0.617 18.365 19.000 -0.031 0.000 0.821 120 A HN 0.364 nan 8.150 nan 0.000 0.443 121 A N 0.036 122.830 122.820 -0.044 0.000 1.851 121 A HA -0.106 4.203 4.320 -0.018 0.000 0.216 121 A C 2.139 179.686 177.584 -0.062 0.000 1.195 121 A CA 1.865 53.878 52.037 -0.041 0.000 0.622 121 A CB -0.908 18.076 19.000 -0.025 0.000 0.831 121 A HN 0.885 nan 8.150 nan 0.000 0.444 122 L N -0.074 121.104 121.223 -0.076 0.000 2.051 122 L HA -0.215 4.114 4.340 -0.018 0.000 0.214 122 L C 2.410 179.163 176.870 -0.195 0.000 1.076 122 L CA 2.520 57.284 54.840 -0.126 0.000 0.758 122 L CB -0.633 41.349 42.059 -0.129 0.000 0.890 122 L HN 0.438 nan 8.230 nan 0.000 0.433 123 R N -0.476 119.926 120.500 -0.163 0.000 2.159 123 R HA -0.152 4.177 4.340 -0.018 0.000 0.237 123 R C 2.336 178.536 176.300 -0.167 0.000 1.131 123 R CA 1.468 57.459 56.100 -0.182 0.000 0.982 123 R CB -0.108 30.120 30.300 -0.119 0.000 0.868 123 R HN 0.502 nan 8.270 nan 0.000 0.453 124 R N -1.067 119.360 120.500 -0.121 0.000 2.066 124 R HA -0.045 4.285 4.340 -0.018 0.000 0.232 124 R C 2.230 178.465 176.300 -0.109 0.000 1.131 124 R CA 1.830 57.872 56.100 -0.096 0.000 0.955 124 R CB -0.494 29.767 30.300 -0.063 0.000 0.851 124 R HN 0.173 nan 8.270 nan 0.000 0.432 125 T N 1.651 116.148 114.554 -0.096 0.000 2.720 125 T HA -0.139 4.200 4.350 -0.018 0.000 0.268 125 T C 1.924 176.573 174.700 -0.085 0.000 1.037 125 T CA 1.404 63.495 62.100 -0.016 0.000 1.144 125 T CB -0.107 68.792 68.868 0.051 0.000 0.864 125 T HN 0.182 nan 8.240 nan 0.000 0.444 126 M N 0.651 119.999 119.600 -0.421 0.000 2.108 126 M HA -0.106 4.363 4.480 -0.018 0.000 0.261 126 M C 2.479 178.641 176.300 -0.230 0.000 1.066 126 M CA 1.396 56.271 55.300 -0.708 0.000 1.107 126 M CB -0.332 31.748 32.600 -0.866 0.000 1.356 126 M HN 0.090 nan 8.290 nan 0.000 0.406 127 E N 0.183 120.288 120.200 -0.158 0.000 2.072 127 E HA -0.188 4.151 4.350 -0.018 0.000 0.191 127 E C 1.854 178.422 176.600 -0.053 0.000 0.985 127 E CA 1.278 57.641 56.400 -0.063 0.000 0.801 127 E CB -0.447 29.211 29.700 -0.069 0.000 0.750 127 E HN 0.422 nan 8.360 nan 0.000 0.452 128 M N -0.333 119.184 119.600 -0.138 0.000 2.108 128 M HA -0.226 4.243 4.480 -0.018 0.000 0.257 128 M C 1.151 177.228 176.300 -0.372 0.000 1.071 128 M CA 1.736 56.836 55.300 -0.332 0.000 1.093 128 M CB -0.271 32.000 32.600 -0.548 0.000 1.345 128 M HN 0.095 nan 8.290 nan 0.000 0.403 129 Y N -1.235 119.153 120.300 0.146 0.000 2.507 129 Y HA 0.323 4.861 4.550 -0.020 0.000 0.254 129 Y C 1.976 178.022 175.900 0.244 0.000 1.171 129 Y CA -0.085 58.134 58.100 0.199 0.000 1.238 129 Y CB -0.224 38.392 38.460 0.260 0.000 1.148 129 Y HN 0.137 nan 8.280 nan 0.000 0.525 130 S N 0.446 116.353 115.700 0.344 0.000 2.420 130 S HA -0.213 4.246 4.470 -0.018 0.000 0.237 130 S C 1.839 176.555 174.600 0.193 0.000 1.023 130 S CA 1.451 59.871 58.200 0.367 0.000 0.991 130 S CB -0.134 63.267 63.200 0.336 0.000 0.792 130 S HN 0.520 nan 8.310 nan 0.000 0.488 131 K N 1.019 121.512 120.400 0.155 0.000 2.167 131 K HA 0.022 4.331 4.320 -0.018 0.000 0.203 131 K C 2.242 178.923 176.600 0.134 0.000 1.052 131 K CA 1.458 57.811 56.287 0.110 0.000 0.956 131 K CB -0.085 32.467 32.500 0.088 0.000 0.735 131 K HN 0.483 nan 8.250 nan 0.000 0.451 132 S N -0.849 114.958 115.700 0.177 0.000 2.524 132 S HA 0.140 4.599 4.470 -0.018 0.000 0.222 132 S C 0.718 175.426 174.600 0.179 0.000 1.040 132 S CA -0.624 57.679 58.200 0.171 0.000 0.915 132 S CB 0.169 63.458 63.200 0.148 0.000 0.831 132 S HN 0.127 nan 8.310 nan 0.000 0.492 133 C N 2.717 122.124 119.300 0.178 0.000 2.634 133 C HA 0.789 5.238 4.460 -0.018 0.000 0.313 133 C C -0.345 174.679 174.990 0.057 0.000 1.198 133 C CA -1.051 58.016 59.018 0.081 0.000 1.605 133 C CB 1.538 29.210 27.740 -0.113 0.000 2.196 133 C HN 0.366 nan 8.230 nan 0.000 0.486 134 R N 1.116 121.584 120.500 -0.055 0.000 2.514 134 R HA 0.611 4.940 4.340 -0.018 0.000 0.301 134 R C -1.441 174.833 176.300 -0.044 0.000 0.962 134 R CA -0.428 55.654 56.100 -0.030 0.000 0.882 134 R CB 0.916 31.038 30.300 -0.297 0.000 1.143 134 R HN 0.627 nan 8.270 nan 0.000 0.452 135 F N 2.380 122.558 119.950 0.380 0.000 2.420 135 F HA 0.499 5.014 4.527 -0.020 0.000 0.342 135 F C 0.696 176.536 175.800 0.067 0.000 1.113 135 F CA -0.617 57.466 58.000 0.139 0.000 1.059 135 F CB 1.183 40.166 39.000 -0.029 0.000 1.128 135 F HN 0.198 nan 8.300 nan 0.000 0.475 136 I N 5.095 125.732 120.570 0.111 0.000 2.382 136 I HA 0.318 4.477 4.170 -0.018 0.000 0.286 136 I C -0.870 175.153 176.117 -0.156 0.000 1.002 136 I CA -0.416 60.843 61.300 -0.069 0.000 1.135 136 I CB 1.111 39.043 38.000 -0.114 0.000 1.288 136 I HN 0.337 nan 8.210 nan 0.000 0.448 137 L N 4.963 126.101 121.223 -0.140 0.000 2.322 137 L HA 0.541 4.870 4.340 -0.018 0.000 0.279 137 L C 0.215 176.986 176.870 -0.165 0.000 1.036 137 L CA -0.452 54.278 54.840 -0.184 0.000 0.807 137 L CB 1.801 43.816 42.059 -0.073 0.000 1.226 137 L HN 0.559 nan 8.230 nan 0.000 0.433 138 S N 2.270 117.818 115.700 -0.254 0.000 2.482 138 S HA 0.755 5.214 4.470 -0.018 0.000 0.303 138 S C -0.567 174.008 174.600 -0.042 0.000 1.091 138 S CA -0.562 57.590 58.200 -0.080 0.000 1.057 138 S CB 1.283 64.417 63.200 -0.109 0.000 1.031 138 S HN 0.839 nan 8.310 nan 0.000 0.485 139 C N 2.795 122.112 119.300 0.028 0.000 3.241 139 C HA 0.629 5.078 4.460 -0.018 0.000 0.312 139 C C 0.965 175.946 174.990 -0.015 0.000 1.350 139 C CA -0.810 58.218 59.018 0.016 0.000 1.415 139 C CB 0.221 27.988 27.740 0.046 0.000 1.770 139 C HN 0.945 nan 8.230 nan 0.000 0.466 140 N N -0.837 117.830 118.700 -0.056 0.000 2.336 140 N HA 0.171 4.900 4.740 -0.018 0.000 0.177 140 N C -0.828 174.365 175.510 -0.529 0.000 1.018 140 N CA 0.982 53.883 53.050 -0.247 0.000 0.878 140 N CB 0.024 38.391 38.487 -0.200 0.000 0.997 140 N HN 0.750 nan 8.380 nan 0.000 0.433 141 Y N -0.785 119.553 120.300 0.063 0.000 2.442 141 Y HA 0.262 4.801 4.550 -0.019 0.000 0.344 141 Y C 0.764 176.702 175.900 0.063 0.000 0.976 141 Y CA -1.011 57.128 58.100 0.064 0.000 1.040 141 Y CB 1.581 40.070 38.460 0.049 0.000 1.228 141 Y HN -0.306 nan 8.280 nan 0.000 0.451 142 V N 0.341 120.388 119.914 0.221 0.000 2.407 142 V HA -0.288 3.821 4.120 -0.018 0.000 0.248 142 V C 2.067 178.239 176.094 0.129 0.000 1.055 142 V CA 2.332 64.724 62.300 0.153 0.000 1.049 142 V CB -0.787 31.117 31.823 0.136 0.000 0.662 142 V HN 0.927 nan 8.190 nan 0.000 0.455 143 S N 0.633 116.417 115.700 0.140 0.000 2.440 143 S HA -0.235 4.224 4.470 -0.018 0.000 0.238 143 S C 1.885 176.528 174.600 0.071 0.000 1.010 143 S CA 1.473 59.723 58.200 0.084 0.000 0.972 143 S CB -0.489 62.741 63.200 0.049 0.000 0.774 143 S HN 0.542 nan 8.310 nan 0.000 0.501 144 R N 0.258 120.820 120.500 0.104 0.000 2.320 144 R HA 0.396 4.725 4.340 -0.018 0.000 0.211 144 R C -0.438 175.896 176.300 0.057 0.000 0.931 144 R CA 0.116 56.264 56.100 0.080 0.000 1.071 144 R CB 0.124 30.492 30.300 0.114 0.000 1.025 144 R HN 0.401 nan 8.270 nan 0.000 0.495 145 I N 2.220 122.824 120.570 0.056 0.000 2.406 145 I HA 0.225 4.384 4.170 -0.018 0.000 0.290 145 I C 0.490 176.622 176.117 0.026 0.000 0.999 145 I CA -1.538 59.784 61.300 0.037 0.000 1.124 145 I CB 1.284 39.312 38.000 0.046 0.000 1.289 145 I HN 0.050 nan 8.210 nan 0.000 0.441 146 I N 2.635 123.211 120.570 0.010 0.000 2.872 146 I HA 0.032 4.191 4.170 -0.018 0.000 0.291 146 I C 1.387 177.507 176.117 0.006 0.000 1.216 146 I CA 0.119 61.421 61.300 0.004 0.000 1.424 146 I CB 0.832 38.827 38.000 -0.008 0.000 1.351 146 I HN 0.641 nan 8.210 nan 0.000 0.592 147 E N 5.165 125.370 120.200 0.008 0.000 2.085 147 E HA -0.137 4.202 4.350 -0.018 0.000 0.194 147 E C -0.572 176.032 176.600 0.006 0.000 0.994 147 E CA 1.835 58.242 56.400 0.011 0.000 0.801 147 E CB -1.340 28.367 29.700 0.010 0.000 0.743 147 E HN 0.681 nan 8.360 nan 0.000 0.453 148 P HA -0.162 nan 4.420 nan 0.000 0.216 148 P C 1.642 178.931 177.300 -0.017 0.000 1.157 148 P CA 1.365 64.458 63.100 -0.012 0.000 0.880 148 P CB -0.142 31.544 31.700 -0.023 0.000 0.791 149 I N -1.044 119.511 120.570 -0.025 0.000 2.163 149 I HA -0.276 3.883 4.170 -0.018 0.000 0.240 149 I C 2.595 178.716 176.117 0.007 0.000 1.081 149 I CA 1.524 62.804 61.300 -0.033 0.000 1.353 149 I CB -0.756 37.216 38.000 -0.047 0.000 1.054 149 I HN -0.007 nan 8.210 nan 0.000 0.407 150 Q N 0.581 120.395 119.800 0.023 0.000 2.077 150 Q HA -0.233 4.096 4.340 -0.018 0.000 0.206 150 Q C 2.370 178.402 176.000 0.052 0.000 0.989 150 Q CA 2.337 58.169 55.803 0.048 0.000 0.853 150 Q CB -0.319 28.448 28.738 0.047 0.000 0.907 150 Q HN 0.620 nan 8.270 nan 0.000 0.418 151 S N 0.175 115.897 115.700 0.037 0.000 2.442 151 S HA -0.056 4.403 4.470 -0.018 0.000 0.236 151 S C 1.665 176.295 174.600 0.051 0.000 1.007 151 S CA 0.635 58.859 58.200 0.039 0.000 0.965 151 S CB 0.005 63.221 63.200 0.027 0.000 0.773 151 S HN 0.159 nan 8.310 nan 0.000 0.504 152 R N 0.157 120.690 120.500 0.054 0.000 2.317 152 R HA 0.379 4.708 4.340 -0.018 0.000 0.208 152 R C -0.189 176.192 176.300 0.135 0.000 0.914 152 R CA -0.282 55.868 56.100 0.083 0.000 1.060 152 R CB -1.090 29.242 30.300 0.054 0.000 1.015 152 R HN 0.435 nan 8.270 nan 0.000 0.498 153 C N 0.164 119.539 119.300 0.124 0.000 2.529 153 C HA 0.773 5.222 4.460 -0.018 0.000 0.329 153 C C 0.438 175.527 174.990 0.164 0.000 1.194 153 C CA -1.521 57.598 59.018 0.169 0.000 1.779 153 C CB 1.661 29.504 27.740 0.172 0.000 2.322 153 C HN 0.400 nan 8.230 nan 0.000 0.500 154 A N 1.891 124.842 122.820 0.218 0.000 2.366 154 A HA 0.595 4.904 4.320 -0.018 0.000 0.272 154 A C -0.359 177.395 177.584 0.283 0.000 1.135 154 A CA -0.080 52.094 52.037 0.230 0.000 0.804 154 A CB 0.193 19.417 19.000 0.373 0.000 1.064 154 A HN 0.754 nan 8.150 nan 0.000 0.499 155 V N 2.748 122.693 119.914 0.050 0.000 2.427 155 V HA 0.500 4.610 4.120 -0.018 0.000 0.286 155 V C -0.910 175.107 176.094 -0.127 0.000 1.034 155 V CA -0.048 62.320 62.300 0.113 0.000 0.893 155 V CB 0.797 32.667 31.823 0.078 0.000 0.982 155 V HN 0.684 nan 8.190 nan 0.000 0.452 156 F N 3.765 123.869 119.950 0.256 0.000 2.539 156 F HA 0.590 5.106 4.527 -0.018 0.000 0.328 156 F C 0.406 176.299 175.800 0.154 0.000 1.148 156 F CA -0.695 57.393 58.000 0.145 0.000 0.940 156 F CB 1.733 40.807 39.000 0.123 0.000 1.194 156 F HN 0.270 nan 8.300 nan 0.000 0.438 157 R N 3.310 123.890 120.500 0.134 0.000 2.229 157 R HA 0.473 4.802 4.340 -0.018 0.000 0.332 157 R C -1.362 174.968 176.300 0.049 0.000 0.989 157 R CA -0.632 55.559 56.100 0.151 0.000 0.842 157 R CB 0.958 31.307 30.300 0.081 0.000 1.119 157 R HN 0.355 nan 8.270 nan 0.000 0.456 158 F N 2.303 122.263 119.950 0.018 0.000 2.396 158 F HA 0.324 4.840 4.527 -0.017 0.000 0.343 158 F C 0.894 176.696 175.800 0.004 0.000 1.104 158 F CA -0.216 57.781 58.000 -0.004 0.000 1.161 158 F CB 0.896 39.887 39.000 -0.014 0.000 1.146 158 F HN 0.075 nan 8.300 nan 0.000 0.522 159 K N 3.162 123.640 120.400 0.130 0.000 2.208 159 K HA 0.444 4.753 4.320 -0.018 0.000 0.247 159 K C -2.657 174.000 176.600 0.095 0.000 0.953 159 K CA -1.993 54.344 56.287 0.084 0.000 0.837 159 K CB 1.503 34.023 32.500 0.034 0.000 1.131 159 K HN 0.201 nan 8.250 nan 0.000 0.431 160 P HA -0.098 nan 4.420 nan 0.000 0.264 160 P C -0.319 177.012 177.300 0.052 0.000 1.183 160 P CA -0.138 62.996 63.100 0.057 0.000 0.763 160 P CB 0.387 32.111 31.700 0.040 0.000 0.807 161 V N 5.229 125.174 119.914 0.051 0.000 2.508 161 V HA 0.314 4.423 4.120 -0.018 0.000 0.281 161 V C -2.201 173.886 176.094 -0.011 0.000 1.041 161 V CA -1.614 60.709 62.300 0.038 0.000 1.016 161 V CB 0.077 31.950 31.823 0.084 0.000 0.984 161 V HN 0.448 nan 8.190 nan 0.000 0.478 162 P HA 0.282 nan 4.420 nan 0.000 0.277 162 P C 0.533 177.811 177.300 -0.037 0.000 1.240 162 P CA -0.538 62.554 63.100 -0.012 0.000 0.798 162 P CB 0.692 32.392 31.700 0.001 0.000 0.979 163 K N 1.405 121.784 120.400 -0.036 0.000 2.107 163 K HA -0.292 4.017 4.320 -0.018 0.000 0.211 163 K C 1.293 177.869 176.600 -0.040 0.000 1.049 163 K CA 1.992 58.252 56.287 -0.045 0.000 0.927 163 K CB -0.088 32.400 32.500 -0.021 0.000 0.714 163 K HN 0.338 nan 8.250 nan 0.000 0.452 164 E N -0.008 120.181 120.200 -0.019 0.000 2.110 164 E HA -0.130 4.209 4.350 -0.018 0.000 0.193 164 E C 1.825 178.426 176.600 0.002 0.000 0.988 164 E CA 1.380 57.775 56.400 -0.008 0.000 0.804 164 E CB -0.196 29.503 29.700 -0.001 0.000 0.745 164 E HN 0.481 nan 8.360 nan 0.000 0.458 165 A N 0.482 123.307 122.820 0.008 0.000 1.897 165 A HA -0.128 4.181 4.320 -0.018 0.000 0.215 165 A C 2.166 179.794 177.584 0.073 0.000 1.181 165 A CA 1.449 53.516 52.037 0.050 0.000 0.620 165 A CB -0.476 18.566 19.000 0.069 0.000 0.821 165 A HN 0.286 nan 8.150 nan 0.000 0.443 166 M N -0.349 119.208 119.600 -0.071 0.000 2.067 166 M HA -0.188 4.281 4.480 -0.018 0.000 0.260 166 M C 2.223 178.498 176.300 -0.041 0.000 1.069 166 M CA 2.409 57.560 55.300 -0.249 0.000 1.117 166 M CB -0.218 32.097 32.600 -0.475 0.000 1.334 166 M HN 0.441 nan 8.290 nan 0.000 0.407 167 K N 0.376 120.754 120.400 -0.037 0.000 2.044 167 K HA -0.270 4.039 4.320 -0.018 0.000 0.210 167 K C 2.137 178.751 176.600 0.024 0.000 1.049 167 K CA 1.990 58.274 56.287 -0.005 0.000 0.927 167 K CB -0.309 32.184 32.500 -0.011 0.000 0.713 167 K HN 0.319 nan 8.250 nan 0.000 0.443 168 K N 0.382 120.803 120.400 0.034 0.000 2.057 168 K HA -0.219 4.090 4.320 -0.018 0.000 0.207 168 K C 2.315 178.943 176.600 0.045 0.000 1.049 168 K CA 1.535 57.841 56.287 0.032 0.000 0.931 168 K CB -0.104 32.414 32.500 0.030 0.000 0.714 168 K HN -0.002 nan 8.250 nan 0.000 0.440 169 R N 1.158 121.724 120.500 0.110 0.000 2.073 169 R HA 0.016 4.345 4.340 -0.018 0.000 0.229 169 R C 2.254 178.605 176.300 0.085 0.000 1.120 169 R CA 1.199 57.370 56.100 0.118 0.000 0.967 169 R CB -0.634 29.819 30.300 0.255 0.000 0.862 169 R HN 0.253 nan 8.270 nan 0.000 0.436 170 L N 0.054 121.358 121.223 0.134 0.000 2.042 170 L HA -0.190 4.139 4.340 -0.018 0.000 0.210 170 L C 2.296 179.168 176.870 0.004 0.000 1.076 170 L CA 1.324 56.213 54.840 0.081 0.000 0.749 170 L CB -0.491 41.614 42.059 0.078 0.000 0.893 170 L HN 0.224 nan 8.230 nan 0.000 0.432 171 L N -0.553 120.669 121.223 -0.002 0.000 2.083 171 L HA -0.215 4.114 4.340 -0.018 0.000 0.209 171 L C 2.517 179.345 176.870 -0.069 0.000 1.083 171 L CA 1.259 56.082 54.840 -0.029 0.000 0.752 171 L CB -0.488 41.560 42.059 -0.017 0.000 0.899 171 L HN 0.293 nan 8.230 nan 0.000 0.433 172 E N 0.309 120.462 120.200 -0.079 0.000 2.085 172 E HA -0.233 4.107 4.350 -0.018 0.000 0.194 172 E C 2.244 178.696 176.600 -0.247 0.000 0.994 172 E CA 1.306 57.630 56.400 -0.127 0.000 0.801 172 E CB -0.132 29.506 29.700 -0.103 0.000 0.743 172 E HN 0.495 nan 8.360 nan 0.000 0.453 173 I N 0.607 120.981 120.570 -0.327 0.000 2.252 173 I HA -0.304 3.855 4.170 -0.018 0.000 0.245 173 I C 2.442 178.283 176.117 -0.459 0.000 1.102 173 I CA 0.590 61.510 61.300 -0.633 0.000 1.385 173 I CB -0.298 37.347 38.000 -0.592 0.000 1.064 173 I HN 0.242 nan 8.210 nan 0.000 0.414 174 C N 0.531 119.704 119.300 -0.212 0.000 2.413 174 C HA -0.159 4.290 4.460 -0.018 0.000 0.276 174 C C 2.777 177.691 174.990 -0.128 0.000 1.248 174 C CA 0.813 59.765 59.018 -0.111 0.000 1.742 174 C CB -0.962 26.757 27.740 -0.036 0.000 2.017 174 C HN 0.481 nan 8.230 nan 0.000 0.481 175 E N 0.807 120.926 120.200 -0.134 0.000 2.051 175 E HA -0.207 4.133 4.350 -0.018 0.000 0.192 175 E C 2.097 178.621 176.600 -0.127 0.000 0.991 175 E CA 1.346 57.682 56.400 -0.107 0.000 0.799 175 E CB -0.257 29.387 29.700 -0.093 0.000 0.748 175 E HN 0.503 nan 8.360 nan 0.000 0.449 176 K N 0.670 120.954 120.400 -0.194 0.000 2.152 176 K HA -0.113 4.196 4.320 -0.018 0.000 0.206 176 K C 1.681 178.182 176.600 -0.165 0.000 1.048 176 K CA 0.944 57.129 56.287 -0.171 0.000 0.933 176 K CB 0.122 32.502 32.500 -0.200 0.000 0.721 176 K HN 0.018 nan 8.250 nan 0.000 0.447 177 E N -0.996 119.060 120.200 -0.241 0.000 2.481 177 E HA 0.123 4.463 4.350 -0.018 0.000 0.198 177 E C 0.413 176.986 176.600 -0.045 0.000 1.027 177 E CA 0.479 56.764 56.400 -0.190 0.000 0.900 177 E CB 0.673 30.114 29.700 -0.432 0.000 0.993 177 E HN 0.347 nan 8.360 nan 0.000 0.482 178 G N 1.748 110.519 108.800 -0.049 0.000 2.273 178 G HA2 -0.275 3.674 3.960 -0.018 0.000 0.280 178 G HA3 -0.275 3.674 3.960 -0.018 0.000 0.280 178 G C 0.303 175.214 174.900 0.017 0.000 1.047 178 G CA 0.468 45.561 45.100 -0.012 0.000 0.869 178 G HN 0.145 nan 8.290 nan 0.000 0.502 179 V N -0.110 119.817 119.914 0.021 0.000 2.465 179 V HA 0.426 4.536 4.120 -0.018 0.000 0.279 179 V C 0.668 176.777 176.094 0.024 0.000 1.045 179 V CA -0.340 61.992 62.300 0.053 0.000 0.938 179 V CB 1.644 33.532 31.823 0.109 0.000 0.986 179 V HN 0.352 nan 8.190 nan 0.000 0.467 180 K N 4.599 125.013 120.400 0.024 0.000 2.213 180 K HA 0.634 4.943 4.320 -0.018 0.000 0.270 180 K C -0.815 175.793 176.600 0.013 0.000 1.002 180 K CA -0.380 55.914 56.287 0.012 0.000 0.868 180 K CB 2.037 34.542 32.500 0.009 0.000 1.093 180 K HN 0.598 nan 8.250 nan 0.000 0.454 181 I N 2.377 122.951 120.570 0.006 0.000 2.465 181 I HA 0.197 4.356 4.170 -0.018 0.000 0.291 181 I C 0.183 176.298 176.117 -0.003 0.000 1.014 181 I CA -0.359 60.942 61.300 0.002 0.000 1.093 181 I CB 1.702 39.705 38.000 0.005 0.000 1.267 181 I HN 0.733 nan 8.210 nan 0.000 0.431 182 T N 1.648 116.198 114.554 -0.006 0.000 2.813 182 T HA 0.131 4.470 4.350 -0.018 0.000 0.297 182 T C 0.932 175.627 174.700 -0.009 0.000 1.036 182 T CA -0.117 61.979 62.100 -0.007 0.000 1.044 182 T CB 1.262 70.126 68.868 -0.007 0.000 0.993 182 T HN 0.742 nan 8.240 nan 0.000 0.535 183 E N 0.380 120.576 120.200 -0.007 0.000 2.110 183 E HA -0.144 4.195 4.350 -0.018 0.000 0.193 183 E C 1.546 178.141 176.600 -0.008 0.000 0.988 183 E CA 1.556 57.952 56.400 -0.007 0.000 0.804 183 E CB -0.443 29.255 29.700 -0.005 0.000 0.745 183 E HN 0.713 nan 8.360 nan 0.000 0.458 184 D N -0.614 119.781 120.400 -0.009 0.000 2.144 184 D HA -0.087 4.542 4.640 -0.018 0.000 0.199 184 D C 1.819 178.100 176.300 -0.032 0.000 0.984 184 D CA 1.397 55.391 54.000 -0.010 0.000 0.834 184 D CB -0.690 40.110 40.800 -0.001 0.000 0.955 184 D HN 0.377 nan 8.370 nan 0.000 0.465 185 G N 0.928 109.704 108.800 -0.040 0.000 2.418 185 G HA2 -0.210 3.739 3.960 -0.018 0.000 0.217 185 G HA3 -0.210 3.739 3.960 -0.018 0.000 0.217 185 G C 1.654 176.522 174.900 -0.053 0.000 1.158 185 G CA 0.138 45.199 45.100 -0.065 0.000 0.771 185 G HN 0.256 nan 8.290 nan 0.000 0.545 186 L N 0.051 121.258 121.223 -0.027 0.000 2.056 186 L HA -0.025 4.304 4.340 -0.018 0.000 0.207 186 L C 2.858 179.724 176.870 -0.006 0.000 1.078 186 L CA 1.314 56.145 54.840 -0.014 0.000 0.749 186 L CB -0.212 41.842 42.059 -0.008 0.000 0.901 186 L HN 0.215 nan 8.230 nan 0.000 0.433 187 E N -0.082 120.116 120.200 -0.002 0.000 2.106 187 E HA -0.151 4.189 4.350 -0.018 0.000 0.192 187 E C 2.122 178.759 176.600 0.061 0.000 0.984 187 E CA 1.162 57.574 56.400 0.020 0.000 0.806 187 E CB -0.075 29.631 29.700 0.010 0.000 0.750 187 E HN 0.518 nan 8.360 nan 0.000 0.458 188 A N 1.289 124.122 122.820 0.023 0.000 1.898 188 A HA -0.147 4.162 4.320 -0.018 0.000 0.216 188 A C 2.216 179.818 177.584 0.031 0.000 1.181 188 A CA 1.053 53.108 52.037 0.031 0.000 0.620 188 A CB -0.511 18.313 19.000 -0.294 0.000 0.819 188 A HN 0.225 nan 8.150 nan 0.000 0.442 189 L N -0.262 120.944 121.223 -0.028 0.000 2.046 189 L HA -0.072 4.257 4.340 -0.018 0.000 0.208 189 L C 2.180 179.050 176.870 -0.001 0.000 1.077 189 L CA 1.672 56.496 54.840 -0.027 0.000 0.747 189 L CB -0.518 41.526 42.059 -0.026 0.000 0.896 189 L HN 0.404 nan 8.230 nan 0.000 0.432 190 I N -1.743 118.841 120.570 0.023 0.000 2.252 190 I HA -0.338 3.821 4.170 -0.018 0.000 0.245 190 I C 2.368 178.527 176.117 0.069 0.000 1.102 190 I CA 1.618 62.929 61.300 0.017 0.000 1.385 190 I CB -0.409 37.598 38.000 0.011 0.000 1.064 190 I HN 0.384 nan 8.210 nan 0.000 0.414 191 Y N 1.094 121.392 120.300 -0.005 0.000 2.081 191 Y HA -0.355 4.184 4.550 -0.018 0.000 0.280 191 Y C 2.422 178.341 175.900 0.032 0.000 1.163 191 Y CA 1.729 59.844 58.100 0.025 0.000 1.135 191 Y CB -0.142 38.357 38.460 0.065 0.000 0.970 191 Y HN 0.018 nan 8.280 nan 0.000 0.498 192 I N 0.894 121.345 120.570 -0.199 0.000 2.361 192 I HA -0.316 3.843 4.170 -0.018 0.000 0.251 192 I C 2.757 178.782 176.117 -0.154 0.000 1.133 192 I CA 1.813 62.951 61.300 -0.270 0.000 1.413 192 I CB -0.570 37.351 38.000 -0.132 0.000 1.073 192 I HN 0.492 nan 8.210 nan 0.000 0.424 193 S N 0.245 115.892 115.700 -0.089 0.000 2.419 193 S HA -0.035 4.424 4.470 -0.018 0.000 0.233 193 S C 1.976 176.538 174.600 -0.063 0.000 1.016 193 S CA 0.654 58.813 58.200 -0.068 0.000 0.974 193 S CB -0.954 62.197 63.200 -0.082 0.000 0.786 193 S HN 0.623 nan 8.310 nan 0.000 0.492 194 G N 1.004 109.766 108.800 -0.063 0.000 2.187 194 G HA2 0.039 3.988 3.960 -0.018 0.000 0.261 194 G HA3 0.039 3.988 3.960 -0.018 0.000 0.261 194 G C 1.137 176.019 174.900 -0.030 0.000 1.000 194 G CA 0.604 45.681 45.100 -0.039 0.000 0.718 194 G HN 1.905 nan 8.290 nan 0.000 0.519 195 G N -1.155 107.611 108.800 -0.056 0.000 2.143 195 G HA2 -0.163 3.786 3.960 -0.018 0.000 0.249 195 G HA3 -0.163 3.786 3.960 -0.018 0.000 0.249 195 G C -0.050 174.802 174.900 -0.079 0.000 0.981 195 G CA 0.937 45.991 45.100 -0.077 0.000 0.665 195 G HN 1.425 nan 8.290 nan 0.000 0.528 196 D N -1.160 119.205 120.400 -0.058 0.000 2.392 196 D HA 0.621 5.250 4.640 -0.018 0.000 0.228 196 D C 1.238 177.555 176.300 0.027 0.000 1.074 196 D CA -0.807 53.197 54.000 0.007 0.000 0.838 196 D CB 0.195 41.010 40.800 0.026 0.000 1.067 196 D HN 0.017 nan 8.370 nan 0.000 0.511 197 F N 2.276 122.245 119.950 0.031 0.000 2.120 197 F HA -0.156 4.360 4.527 -0.018 0.000 0.300 197 F C 2.493 178.319 175.800 0.042 0.000 1.095 197 F CA 0.915 58.937 58.000 0.037 0.000 1.249 197 F CB 0.078 39.102 39.000 0.040 0.000 0.995 197 F HN 0.416 nan 8.300 nan 0.000 0.480 198 R N 0.838 121.485 120.500 0.245 0.000 2.080 198 R HA -0.227 4.102 4.340 -0.018 0.000 0.236 198 R C 2.354 178.722 176.300 0.112 0.000 1.137 198 R CA 2.001 58.195 56.100 0.157 0.000 0.943 198 R CB -0.360 30.009 30.300 0.115 0.000 0.846 198 R HN 0.175 nan 8.270 nan 0.000 0.431 199 K N -0.175 120.272 120.400 0.079 0.000 2.032 199 K HA -0.153 4.156 4.320 -0.018 0.000 0.209 199 K C 1.944 178.566 176.600 0.037 0.000 1.048 199 K CA 1.600 57.911 56.287 0.041 0.000 0.927 199 K CB -0.219 32.289 32.500 0.014 0.000 0.712 199 K HN 0.281 nan 8.250 nan 0.000 0.441 200 A N 1.116 123.964 122.820 0.047 0.000 1.902 200 A HA -0.134 4.175 4.320 -0.018 0.000 0.217 200 A C 2.084 179.720 177.584 0.088 0.000 1.181 200 A CA 1.572 53.635 52.037 0.043 0.000 0.623 200 A CB -0.506 18.503 19.000 0.015 0.000 0.818 200 A HN 0.374 nan 8.150 nan 0.000 0.443 201 I N -0.265 120.396 120.570 0.152 0.000 2.406 201 I HA -0.183 3.976 4.170 -0.018 0.000 0.249 201 I C 2.061 178.239 176.117 0.101 0.000 1.122 201 I CA 0.713 62.129 61.300 0.194 0.000 1.431 201 I CB -0.399 37.759 38.000 0.264 0.000 1.087 201 I HN 0.255 nan 8.210 nan 0.000 0.424 202 N N 1.410 120.143 118.700 0.056 0.000 2.069 202 N HA -0.173 4.556 4.740 -0.018 0.000 0.191 202 N C 1.912 177.380 175.510 -0.070 0.000 1.031 202 N CA 1.852 54.890 53.050 -0.019 0.000 0.852 202 N CB -0.411 38.078 38.487 0.004 0.000 1.018 202 N HN 0.362 nan 8.380 nan 0.000 0.423 203 A N 0.746 123.544 122.820 -0.036 0.000 1.930 203 A HA -0.038 4.271 4.320 -0.018 0.000 0.217 203 A C 2.239 179.779 177.584 -0.074 0.000 1.175 203 A CA 0.799 52.804 52.037 -0.053 0.000 0.627 203 A CB -0.687 18.292 19.000 -0.034 0.000 0.815 203 A HN 0.238 nan 8.150 nan 0.000 0.443 204 L N 0.050 121.251 121.223 -0.036 0.000 2.012 204 L HA -0.242 4.087 4.340 -0.018 0.000 0.210 204 L C 2.537 179.300 176.870 -0.179 0.000 1.073 204 L CA 2.771 57.604 54.840 -0.012 0.000 0.748 204 L CB -0.735 41.401 42.059 0.129 0.000 0.891 204 L HN 0.616 nan 8.230 nan 0.000 0.431 205 Q N -1.018 118.516 119.800 -0.443 0.000 2.124 205 Q HA -0.159 4.170 4.340 -0.018 0.000 0.202 205 Q C 2.026 177.680 176.000 -0.576 0.000 0.977 205 Q CA 1.661 56.811 55.803 -1.088 0.000 0.850 205 Q CB -0.448 27.451 28.738 -1.398 0.000 0.901 205 Q HN 0.641 nan 8.270 nan 0.000 0.429 206 G N 0.242 108.850 108.800 -0.320 0.000 2.404 206 G HA2 -0.225 3.724 3.960 -0.018 0.000 0.215 206 G HA3 -0.225 3.724 3.960 -0.018 0.000 0.215 206 G C 1.449 176.267 174.900 -0.136 0.000 1.174 206 G CA 0.825 45.812 45.100 -0.188 0.000 0.780 206 G HN 0.494 nan 8.290 nan 0.000 0.537 207 A N 1.283 124.033 122.820 -0.116 0.000 1.877 207 A HA 0.276 4.585 4.320 -0.018 0.000 0.216 207 A C 2.829 180.383 177.584 -0.050 0.000 1.186 207 A CA 2.257 54.254 52.037 -0.067 0.000 0.620 207 A CB -0.891 18.077 19.000 -0.053 0.000 0.822 207 A HN 0.834 nan 8.150 nan 0.000 0.443 208 A N -0.114 122.670 122.820 -0.060 0.000 1.978 208 A HA 0.109 4.418 4.320 -0.018 0.000 0.220 208 A C 2.400 179.984 177.584 -0.000 0.000 1.170 208 A CA 2.048 54.093 52.037 0.014 0.000 0.636 208 A CB -0.917 18.159 19.000 0.127 0.000 0.810 208 A HN 1.142 nan 8.150 nan 0.000 0.448 209 A N 0.035 122.814 122.820 -0.069 0.000 2.125 209 A HA 0.039 4.348 4.320 -0.018 0.000 0.219 209 A C 1.894 179.469 177.584 -0.015 0.000 1.156 209 A CA 1.394 53.406 52.037 -0.042 0.000 0.671 209 A CB -0.658 18.294 19.000 -0.079 0.000 0.794 209 A HN 1.081 nan 8.150 nan 0.000 0.459 210 I N -5.871 114.690 120.570 -0.015 0.000 4.139 210 I HA 0.557 4.716 4.170 -0.018 0.000 0.335 210 I C 0.623 176.743 176.117 0.005 0.000 1.327 210 I CA 0.222 61.520 61.300 -0.005 0.000 1.112 210 I CB 0.572 38.567 38.000 -0.009 0.000 1.058 210 I HN 0.130 nan 8.210 nan 0.000 0.396 211 G N 0.826 109.632 108.800 0.010 0.000 2.579 211 G HA2 0.145 4.094 3.960 -0.018 0.000 0.292 211 G HA3 0.145 4.094 3.960 -0.018 0.000 0.292 211 G C -0.333 174.583 174.900 0.026 0.000 1.484 211 G CA -0.228 44.882 45.100 0.016 0.000 0.813 211 G HN 0.078 nan 8.290 nan 0.000 0.515 212 E N -0.501 119.715 120.200 0.027 0.000 2.106 212 E HA -0.038 4.301 4.350 -0.018 0.000 0.192 212 E C 0.495 177.111 176.600 0.027 0.000 0.984 212 E CA 0.923 57.342 56.400 0.033 0.000 0.806 212 E CB 0.129 29.845 29.700 0.027 0.000 0.750 212 E HN 0.237 nan 8.360 nan 0.000 0.458 213 V N 2.257 122.182 119.914 0.018 0.000 2.383 213 V HA 0.176 4.285 4.120 -0.018 0.000 0.275 213 V C -0.121 175.978 176.094 0.008 0.000 1.036 213 V CA -0.498 61.809 62.300 0.013 0.000 0.889 213 V CB 1.498 33.326 31.823 0.008 0.000 0.985 213 V HN -0.052 nan 8.190 nan 0.000 0.459 214 V N 5.773 125.690 119.914 0.006 0.000 2.370 214 V HA 0.472 4.581 4.120 -0.018 0.000 0.279 214 V C -0.174 175.909 176.094 -0.019 0.000 1.029 214 V CA -0.404 61.892 62.300 -0.006 0.000 0.870 214 V CB 1.531 33.354 31.823 -0.000 0.000 0.984 214 V HN 1.115 nan 8.190 nan 0.000 0.451 215 D N 4.053 124.435 120.400 -0.030 0.000 2.687 215 D HA 0.612 5.241 4.640 -0.018 0.000 0.264 215 D C 0.975 177.224 176.300 -0.084 0.000 1.091 215 D CA -0.108 53.868 54.000 -0.039 0.000 1.123 215 D CB 1.520 42.310 40.800 -0.016 0.000 1.407 215 D HN 0.387 nan 8.370 nan 0.000 0.591 216 A N -0.047 122.718 122.820 -0.092 0.000 1.908 216 A HA -0.209 4.100 4.320 -0.018 0.000 0.218 216 A C 1.550 178.991 177.584 -0.239 0.000 1.181 216 A CA 1.945 53.852 52.037 -0.217 0.000 0.627 216 A CB -0.952 17.998 19.000 -0.083 0.000 0.818 216 A HN 0.606 nan 8.150 nan 0.000 0.445 217 D N -0.867 119.521 120.400 -0.020 0.000 2.123 217 D HA -0.155 4.474 4.640 -0.018 0.000 0.196 217 D C 2.134 178.445 176.300 0.018 0.000 0.992 217 D CA 2.091 56.131 54.000 0.067 0.000 0.833 217 D CB -0.711 40.126 40.800 0.062 0.000 0.954 217 D HN 0.538 nan 8.370 nan 0.000 0.455 218 T N 0.071 114.607 114.554 -0.031 0.000 2.867 218 T HA -0.097 4.242 4.350 -0.018 0.000 0.268 218 T C 1.997 176.660 174.700 -0.063 0.000 1.057 218 T CA 0.501 62.583 62.100 -0.031 0.000 1.136 218 T CB -0.066 68.788 68.868 -0.023 0.000 0.874 218 T HN -0.063 nan 8.240 nan 0.000 0.466 219 I N 0.547 121.026 120.570 -0.151 0.000 2.142 219 I HA -0.074 4.085 4.170 -0.018 0.000 0.240 219 I C 2.273 178.314 176.117 -0.126 0.000 1.078 219 I CA 1.465 62.649 61.300 -0.194 0.000 1.343 219 I CB -1.622 36.182 38.000 -0.326 0.000 1.046 219 I HN 0.309 nan 8.210 nan 0.000 0.405 220 Y N 1.014 121.331 120.300 0.028 0.000 2.333 220 Y HA -0.172 4.367 4.550 -0.018 0.000 0.290 220 Y C 2.763 178.671 175.900 0.013 0.000 1.144 220 Y CA 0.840 58.957 58.100 0.027 0.000 1.228 220 Y CB -0.950 37.536 38.460 0.044 0.000 0.985 220 Y HN 0.313 nan 8.280 nan 0.000 0.542 221 Q N -0.271 119.601 119.800 0.121 0.000 2.083 221 Q HA -0.133 4.196 4.340 -0.018 0.000 0.198 221 Q C 2.048 178.072 176.000 0.040 0.000 0.969 221 Q CA 1.082 56.928 55.803 0.071 0.000 0.838 221 Q CB -0.029 28.737 28.738 0.046 0.000 0.900 221 Q HN 0.376 nan 8.270 nan 0.000 0.436 222 I N 0.174 120.754 120.570 0.016 0.000 2.286 222 I HA -0.212 3.947 4.170 -0.018 0.000 0.248 222 I C 2.254 178.377 176.117 0.010 0.000 1.115 222 I CA 1.343 62.641 61.300 -0.003 0.000 1.392 222 I CB -1.294 36.688 38.000 -0.030 0.000 1.065 222 I HN 0.179 nan 8.210 nan 0.000 0.418 223 T N 0.832 115.405 114.554 0.031 0.000 2.857 223 T HA 0.023 4.362 4.350 -0.018 0.000 0.266 223 T C 1.939 176.663 174.700 0.040 0.000 1.048 223 T CA 1.204 63.327 62.100 0.037 0.000 1.139 223 T CB -0.002 68.906 68.868 0.068 0.000 0.874 223 T HN 0.418 nan 8.240 nan 0.000 0.455 224 A N 1.027 123.880 122.820 0.055 0.000 2.019 224 A HA 0.052 4.361 4.320 -0.018 0.000 0.219 224 A C 1.560 179.158 177.584 0.023 0.000 1.164 224 A CA 1.626 53.686 52.037 0.039 0.000 0.644 224 A CB -0.539 18.489 19.000 0.046 0.000 0.805 224 A HN 0.625 nan 8.150 nan 0.000 0.449 225 T N 0.000 114.565 114.554 0.019 0.000 3.816 225 T HA 0.000 4.339 4.350 -0.018 0.000 0.228 225 T CA 0.000 62.106 62.100 0.011 0.000 1.349 225 T CB 0.000 68.874 68.868 0.010 0.000 0.612 225 T HN 0.000 nan 8.240 nan 0.000 0.658