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 2hqy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPFKDITLA DRDTITAFTM KSDRRNCDLS FSNLCSWRFL YDTQFAVIDD DATA SEQUENCE FLVFKFWAGE QLAYMMPVGN GDLKAVLRKL IEDADKEKHN FcMLGVCSNM DATA SEQUENCE RADLEAILPE RFIFTEDRAY ADYIYLRSDL ATLKGKKFQA KRNHINRFRN DATA SEQUENCE TYPDYEYTPI TPDRIQECLD LEAEWcKVNN cDQQEGTGNE RRALIYALHN DATA SEQUENCE FEALGLTGGI LHVNGKIVAF TFGMPINHET FGVHVEKADT SIDGAYAMIN DATA SEQUENCE YEFANRIPEQ YIYINREEDL GIEGLRKAKL SYQPVTILEK YMAcLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 I N 6.600 127.160 120.570 -0.017 0.000 2.668 2 I HA 0.116 4.286 4.170 0.001 0.000 0.285 2 I C -1.497 174.530 176.117 -0.150 0.000 1.168 2 I CA -0.991 60.213 61.300 -0.160 0.000 1.424 2 I CB 0.368 38.183 38.000 -0.309 0.000 1.377 2 I HN 0.383 nan 8.210 nan 0.000 0.560 3 P HA 0.143 nan 4.420 nan 0.000 0.225 3 P C -0.441 176.729 177.300 -0.215 0.000 1.813 3 P CA -0.303 62.711 63.100 -0.143 0.000 1.013 3 P CB -0.402 31.217 31.700 -0.134 0.000 1.961 4 F N 1.756 121.643 119.950 -0.105 0.000 2.629 4 F HA 0.035 4.563 4.527 0.001 0.000 0.377 4 F C 1.518 177.213 175.800 -0.174 0.000 1.101 4 F CA 0.895 58.803 58.000 -0.153 0.000 1.301 4 F CB 0.422 39.384 39.000 -0.064 0.000 1.062 4 F HN 0.011 nan 8.300 nan 0.000 0.583 5 K N 2.408 122.745 120.400 -0.105 0.000 2.316 5 K HA 0.274 4.594 4.320 0.001 0.000 0.251 5 K C -1.271 175.336 176.600 0.012 0.000 0.934 5 K CA -1.201 55.008 56.287 -0.129 0.000 0.802 5 K CB 1.618 33.908 32.500 -0.350 0.000 1.171 5 K HN 0.389 nan 8.250 nan 0.000 0.426 6 D N 2.166 122.630 120.400 0.107 0.000 2.455 6 D HA 0.013 4.653 4.640 0.001 0.000 0.241 6 D C 0.174 176.673 176.300 0.331 0.000 1.138 6 D CA 0.088 54.202 54.000 0.191 0.000 0.877 6 D CB 0.659 41.549 40.800 0.150 0.000 1.187 6 D HN 0.405 nan 8.370 nan 0.000 0.451 7 I N 1.346 122.163 120.570 0.413 0.000 2.648 7 I HA 0.049 4.219 4.170 0.001 0.000 0.284 7 I C 0.384 176.686 176.117 0.309 0.000 1.153 7 I CA 0.719 62.302 61.300 0.472 0.000 1.426 7 I CB 0.630 38.846 38.000 0.359 0.000 1.381 7 I HN 0.201 nan 8.210 nan 0.000 0.571 8 T N 5.480 120.241 114.554 0.344 0.000 2.841 8 T HA 0.355 4.706 4.350 0.001 0.000 0.296 8 T C 0.989 175.920 174.700 0.385 0.000 1.166 8 T CA -0.743 61.534 62.100 0.295 0.000 1.007 8 T CB 1.164 70.190 68.868 0.264 0.000 1.253 8 T HN 0.579 nan 8.240 nan 0.000 0.511 9 L N 1.715 123.151 121.223 0.356 0.000 2.089 9 L HA -0.100 4.240 4.340 0.001 0.000 0.213 9 L C 2.878 179.985 176.870 0.395 0.000 1.079 9 L CA 1.978 57.081 54.840 0.438 0.000 0.758 9 L CB -0.702 41.519 42.059 0.270 0.000 0.891 9 L HN 0.808 nan 8.230 nan 0.000 0.433 10 A N -0.998 121.984 122.820 0.270 0.000 2.216 10 A HA -0.140 4.180 4.320 0.001 0.000 0.214 10 A C 1.495 179.172 177.584 0.156 0.000 1.160 10 A CA 1.182 53.327 52.037 0.180 0.000 0.725 10 A CB -0.330 18.763 19.000 0.154 0.000 0.784 10 A HN 0.374 nan 8.150 nan 0.000 0.472 11 D N -0.790 119.746 120.400 0.226 0.000 2.328 11 D HA 0.010 4.650 4.640 0.001 0.000 0.221 11 D C 1.701 177.890 176.300 -0.185 0.000 1.072 11 D CA 0.031 54.105 54.000 0.124 0.000 0.850 11 D CB -0.078 40.832 40.800 0.184 0.000 0.922 11 D HN 0.540 nan 8.370 nan 0.000 0.516 12 R N 1.200 121.410 120.500 -0.483 0.000 2.080 12 R HA -0.168 4.172 4.340 0.001 0.000 0.236 12 R C 1.136 177.113 176.300 -0.538 0.000 1.137 12 R CA 1.579 56.962 56.100 -1.193 0.000 0.943 12 R CB 0.149 29.928 30.300 -0.867 0.000 0.846 12 R HN -0.081 nan 8.270 nan 0.000 0.431 13 D N -0.577 119.674 120.400 -0.249 0.000 2.117 13 D HA -0.110 4.531 4.640 0.001 0.000 0.197 13 D C 1.823 178.088 176.300 -0.058 0.000 0.987 13 D CA 1.742 55.671 54.000 -0.119 0.000 0.829 13 D CB -0.451 40.317 40.800 -0.054 0.000 0.961 13 D HN 0.267 nan 8.370 nan 0.000 0.460 14 T N 0.755 115.297 114.554 -0.020 0.000 2.684 14 T HA -0.093 4.257 4.350 0.001 0.000 0.267 14 T C 2.208 176.995 174.700 0.145 0.000 1.036 14 T CA 0.727 62.881 62.100 0.091 0.000 1.148 14 T CB -0.215 68.744 68.868 0.152 0.000 0.863 14 T HN 0.126 nan 8.240 nan 0.000 0.436 15 I N 1.433 122.004 120.570 0.001 0.000 2.193 15 I HA -0.157 4.013 4.170 0.001 0.000 0.240 15 I C 2.932 179.145 176.117 0.160 0.000 1.084 15 I CA 1.544 62.892 61.300 0.081 0.000 1.365 15 I CB -0.581 37.461 38.000 0.070 0.000 1.064 15 I HN 0.381 nan 8.210 nan 0.000 0.410 16 T N -0.767 113.800 114.554 0.021 0.000 2.915 16 T HA -0.047 4.303 4.350 0.001 0.000 0.269 16 T C 1.948 176.694 174.700 0.077 0.000 1.071 16 T CA 0.824 62.958 62.100 0.055 0.000 1.132 16 T CB -0.444 68.412 68.868 -0.020 0.000 0.878 16 T HN 0.323 nan 8.240 nan 0.000 0.479 17 A N 0.728 123.577 122.820 0.047 0.000 1.940 17 A HA 0.083 4.403 4.320 0.001 0.000 0.219 17 A C 1.938 179.478 177.584 -0.073 0.000 1.176 17 A CA 1.246 53.262 52.037 -0.034 0.000 0.631 17 A CB -0.988 17.954 19.000 -0.095 0.000 0.814 17 A HN 0.542 nan 8.150 nan 0.000 0.446 18 F N 0.289 120.261 119.950 0.037 0.000 2.179 18 F HA -0.071 4.456 4.527 0.001 0.000 0.292 18 F C 2.997 178.850 175.800 0.089 0.000 1.089 18 F CA 1.855 59.888 58.000 0.056 0.000 1.295 18 F CB -0.611 38.432 39.000 0.072 0.000 1.041 18 F HN 0.334 nan 8.300 nan 0.000 0.487 19 T N -2.198 112.545 114.554 0.315 0.000 2.857 19 T HA -0.147 4.203 4.350 0.001 0.000 0.266 19 T C 1.980 176.806 174.700 0.210 0.000 1.048 19 T CA 0.926 63.178 62.100 0.253 0.000 1.139 19 T CB -0.285 68.724 68.868 0.235 0.000 0.874 19 T HN -0.008 nan 8.240 nan 0.000 0.455 20 M N 2.359 122.068 119.600 0.181 0.000 2.117 20 M HA 0.006 4.487 4.480 0.001 0.000 0.262 20 M C 2.350 178.792 176.300 0.236 0.000 1.065 20 M CA 1.655 57.075 55.300 0.200 0.000 1.114 20 M CB -0.891 31.805 32.600 0.161 0.000 1.361 20 M HN 0.591 nan 8.290 nan 0.000 0.408 21 K N 0.070 120.553 120.400 0.139 0.000 2.459 21 K HA 0.061 4.382 4.320 0.001 0.000 0.193 21 K C 0.851 177.526 176.600 0.124 0.000 1.030 21 K CA 0.297 56.626 56.287 0.069 0.000 1.026 21 K CB -0.112 32.374 32.500 -0.024 0.000 0.809 21 K HN 0.225 nan 8.250 nan 0.000 0.504 22 S N 1.965 117.779 115.700 0.190 0.000 2.624 22 S HA 0.009 4.479 4.470 0.001 0.000 0.263 22 S C 0.427 175.165 174.600 0.230 0.000 1.287 22 S CA -0.179 58.135 58.200 0.189 0.000 0.990 22 S CB 0.994 64.316 63.200 0.202 0.000 0.950 22 S HN 0.373 nan 8.310 nan 0.000 0.561 23 D N -0.692 119.817 120.400 0.182 0.000 2.342 23 D HA 0.083 4.723 4.640 0.001 0.000 0.221 23 D C 0.081 176.450 176.300 0.115 0.000 1.101 23 D CA -0.284 53.816 54.000 0.166 0.000 0.837 23 D CB -0.132 40.745 40.800 0.129 0.000 0.938 23 D HN 0.265 nan 8.370 nan 0.000 0.508 24 R N 0.909 121.484 120.500 0.125 0.000 2.265 24 R HA 0.385 4.725 4.340 0.001 0.000 0.314 24 R C 0.673 177.019 176.300 0.076 0.000 1.053 24 R CA -0.191 55.967 56.100 0.096 0.000 0.931 24 R CB 1.235 31.608 30.300 0.123 0.000 1.024 24 R HN 0.184 nan 8.270 nan 0.000 0.457 25 R N 0.892 121.413 120.500 0.036 0.000 2.437 25 R HA 0.075 4.416 4.340 0.001 0.000 0.257 25 R C 0.377 176.688 176.300 0.018 0.000 0.927 25 R CA -0.210 55.902 56.100 0.021 0.000 1.078 25 R CB 0.315 30.595 30.300 -0.035 0.000 1.161 25 R HN 0.623 nan 8.270 nan 0.000 0.529 26 N N 1.426 120.134 118.700 0.013 0.000 2.411 26 N HA -0.093 4.648 4.740 0.001 0.000 0.261 26 N C 1.483 176.991 175.510 -0.005 0.000 1.248 26 N CA -0.308 52.737 53.050 -0.008 0.000 0.885 26 N CB 0.803 39.282 38.487 -0.013 0.000 1.062 26 N HN 0.269 nan 8.380 nan 0.000 0.471 27 C N 2.401 121.696 119.300 -0.009 0.000 2.419 27 C HA -0.020 4.440 4.460 0.001 0.000 0.283 27 C C 1.428 176.366 174.990 -0.087 0.000 1.373 27 C CA 0.161 59.175 59.018 -0.007 0.000 1.781 27 C CB -0.657 27.096 27.740 0.023 0.000 1.886 27 C HN 0.700 nan 8.230 nan 0.000 0.520 28 D N 1.156 121.483 120.400 -0.121 0.000 2.378 28 D HA 0.030 4.671 4.640 0.001 0.000 0.222 28 D C 1.772 177.975 176.300 -0.160 0.000 0.980 28 D CA 0.797 54.684 54.000 -0.187 0.000 0.907 28 D CB -0.218 40.429 40.800 -0.255 0.000 0.899 28 D HN 0.599 nan 8.370 nan 0.000 0.527 29 L N 0.082 121.257 121.223 -0.080 0.000 2.592 29 L HA 0.057 4.397 4.340 0.001 0.000 0.227 29 L C 1.065 177.945 176.870 0.017 0.000 1.127 29 L CA -0.157 54.663 54.840 -0.034 0.000 0.884 29 L CB 0.152 42.247 42.059 0.060 0.000 1.065 29 L HN -0.164 nan 8.230 nan 0.000 0.457 30 S N -0.311 115.388 115.700 -0.003 0.000 2.546 30 S HA -0.103 4.368 4.470 0.001 0.000 0.290 30 S C 1.097 175.745 174.600 0.079 0.000 1.290 30 S CA -0.330 57.904 58.200 0.057 0.000 1.069 30 S CB 0.320 63.511 63.200 -0.014 0.000 0.846 30 S HN 0.274 nan 8.310 nan 0.000 0.495 31 F N 4.827 124.791 119.950 0.023 0.000 2.126 31 F HA -0.073 4.454 4.527 0.001 0.000 0.299 31 F C 2.627 178.463 175.800 0.060 0.000 1.096 31 F CA 2.221 60.241 58.000 0.033 0.000 1.255 31 F CB -0.975 38.055 39.000 0.050 0.000 0.997 31 F HN 0.702 nan 8.300 nan 0.000 0.479 32 S N -0.093 115.640 115.700 0.054 0.000 2.368 32 S HA -0.234 4.236 4.470 0.001 0.000 0.225 32 S C 1.906 176.496 174.600 -0.016 0.000 1.030 32 S CA 1.879 60.086 58.200 0.012 0.000 0.999 32 S CB -0.689 62.644 63.200 0.222 0.000 0.844 32 S HN 0.638 nan 8.310 nan 0.000 0.459 33 N N 0.414 119.065 118.700 -0.083 0.000 2.120 33 N HA -0.039 4.702 4.740 0.001 0.000 0.188 33 N C 1.787 177.339 175.510 0.069 0.000 1.024 33 N CA 1.452 54.502 53.050 0.001 0.000 0.852 33 N CB -0.235 38.137 38.487 -0.192 0.000 1.003 33 N HN 0.340 nan 8.380 nan 0.000 0.424 34 L N 0.295 121.463 121.223 -0.091 0.000 2.017 34 L HA -0.209 4.131 4.340 0.001 0.000 0.208 34 L C 2.411 179.220 176.870 -0.102 0.000 1.073 34 L CA 0.968 55.742 54.840 -0.110 0.000 0.745 34 L CB -0.406 41.497 42.059 -0.259 0.000 0.894 34 L HN 0.370 nan 8.230 nan 0.000 0.432 35 C N -1.321 117.806 119.300 -0.289 0.000 2.440 35 C HA -0.092 4.368 4.460 0.001 0.000 0.278 35 C C 3.034 177.734 174.990 -0.484 0.000 1.295 35 C CA 0.889 59.696 59.018 -0.351 0.000 1.738 35 C CB -0.613 26.903 27.740 -0.373 0.000 1.987 35 C HN 0.466 nan 8.230 nan 0.000 0.492 36 S N -0.982 114.560 115.700 -0.263 0.000 2.453 36 S HA -0.110 4.360 4.470 0.001 0.000 0.231 36 S C 0.978 175.421 174.600 -0.261 0.000 1.005 36 S CA 0.873 58.889 58.200 -0.308 0.000 0.949 36 S CB -0.247 62.949 63.200 -0.006 0.000 0.774 36 S HN 0.814 nan 8.310 nan 0.000 0.510 37 W N 1.475 122.747 121.300 -0.046 0.000 3.220 37 W HA 0.387 5.047 4.660 0.001 0.000 0.328 37 W C 1.955 178.344 176.519 -0.217 0.000 1.205 37 W CA -0.875 56.426 57.345 -0.073 0.000 1.773 37 W CB -0.014 29.442 29.460 -0.006 0.000 1.086 37 W HN 0.124 nan 8.180 nan 0.000 0.622 38 R N 1.243 121.754 120.500 0.018 0.000 2.105 38 R HA -0.233 4.107 4.340 0.001 0.000 0.239 38 R C 2.045 178.299 176.300 -0.076 0.000 1.135 38 R CA 2.211 58.319 56.100 0.014 0.000 0.967 38 R CB -0.787 29.496 30.300 -0.028 0.000 0.861 38 R HN 0.380 nan 8.270 nan 0.000 0.442 39 F N -0.297 119.571 119.950 -0.137 0.000 2.250 39 F HA -0.167 4.361 4.527 0.001 0.000 0.301 39 F C 1.700 177.436 175.800 -0.106 0.000 1.077 39 F CA 0.726 58.656 58.000 -0.116 0.000 1.348 39 F CB -0.404 38.501 39.000 -0.159 0.000 1.040 39 F HN 0.052 nan 8.300 nan 0.000 0.509 40 L N -1.158 119.222 121.223 -1.405 0.000 2.298 40 L HA 0.118 4.459 4.340 0.001 0.000 0.209 40 L C 0.992 177.476 176.870 -0.645 0.000 1.084 40 L CA 1.293 55.401 54.840 -1.220 0.000 0.816 40 L CB -0.632 40.452 42.059 -1.626 0.000 0.967 40 L HN 0.172 nan 8.230 nan 0.000 0.460 41 Y N -1.167 119.058 120.300 -0.125 0.000 2.500 41 Y HA 0.302 4.853 4.550 0.001 0.000 0.246 41 Y C 0.224 176.204 175.900 0.133 0.000 1.146 41 Y CA -1.185 56.952 58.100 0.060 0.000 1.230 41 Y CB -0.108 38.460 38.460 0.180 0.000 1.214 41 Y HN 0.049 nan 8.280 nan 0.000 0.526 42 D N 0.844 121.353 120.400 0.181 0.000 2.689 42 D HA -0.164 4.477 4.640 0.001 0.000 0.237 42 D C -0.287 176.119 176.300 0.177 0.000 1.148 42 D CA 1.135 55.230 54.000 0.158 0.000 0.656 42 D CB -1.455 39.441 40.800 0.159 0.000 1.050 42 D HN 0.165 nan 8.370 nan 0.000 0.426 43 T N 1.015 115.675 114.554 0.176 0.000 2.902 43 T HA 0.205 4.555 4.350 0.001 0.000 0.301 43 T C 0.771 175.533 174.700 0.102 0.000 1.012 43 T CA 0.163 62.319 62.100 0.093 0.000 1.151 43 T CB 1.159 70.132 68.868 0.175 0.000 0.946 43 T HN 0.117 nan 8.240 nan 0.000 0.542 44 Q N 1.187 120.998 119.800 0.019 0.000 2.458 44 Q HA 0.748 5.089 4.340 0.001 0.000 0.282 44 Q C -0.959 175.233 176.000 0.320 0.000 1.106 44 Q CA -1.018 54.884 55.803 0.165 0.000 0.814 44 Q CB 2.451 31.232 28.738 0.071 0.000 1.425 44 Q HN 0.749 nan 8.270 nan 0.000 0.437 45 F N -1.397 118.677 119.950 0.206 0.000 2.643 45 F HA 0.959 5.486 4.527 0.000 0.000 0.314 45 F C -1.676 174.121 175.800 -0.006 0.000 1.096 45 F CA -1.002 57.010 58.000 0.019 0.000 0.953 45 F CB 1.377 40.172 39.000 -0.340 0.000 1.345 45 F HN 0.614 nan 8.300 nan 0.000 0.468 46 A N 1.145 123.794 122.820 -0.286 0.000 2.606 46 A HA 0.739 5.059 4.320 0.001 0.000 0.293 46 A C -2.146 175.262 177.584 -0.294 0.000 1.082 46 A CA -0.854 50.867 52.037 -0.526 0.000 0.685 46 A CB 1.652 20.090 19.000 -0.937 0.000 1.284 46 A HN 0.922 nan 8.150 nan 0.000 0.408 47 V N 1.724 121.502 119.914 -0.227 0.000 2.370 47 V HA 0.522 4.642 4.120 0.001 0.000 0.283 47 V C -0.646 175.380 176.094 -0.114 0.000 1.023 47 V CA -0.027 62.182 62.300 -0.151 0.000 0.857 47 V CB 0.818 32.643 31.823 0.003 0.000 0.985 47 V HN 0.611 nan 8.190 nan 0.000 0.443 48 I N 3.873 124.404 120.570 -0.065 0.000 2.478 48 I HA 0.436 4.607 4.170 0.001 0.000 0.287 48 I C -0.349 175.831 176.117 0.104 0.000 1.042 48 I CA -0.688 60.592 61.300 -0.033 0.000 1.067 48 I CB 1.940 39.885 38.000 -0.092 0.000 1.233 48 I HN 0.547 nan 8.210 nan 0.000 0.431 49 D N 4.843 125.295 120.400 0.087 0.000 2.692 49 D HA -0.217 4.424 4.640 0.001 0.000 0.233 49 D C -0.045 176.356 176.300 0.168 0.000 1.172 49 D CA 1.180 55.264 54.000 0.139 0.000 0.636 49 D CB -0.829 40.079 40.800 0.179 0.000 1.028 49 D HN 0.771 nan 8.370 nan 0.000 0.419 50 D N -2.387 118.077 120.400 0.106 0.000 3.059 50 D HA -0.256 4.384 4.640 0.001 0.000 0.220 50 D C -0.061 176.233 176.300 -0.011 0.000 1.169 50 D CA 0.943 54.982 54.000 0.064 0.000 0.902 50 D CB -1.450 39.311 40.800 -0.065 0.000 1.116 50 D HN 0.409 nan 8.370 nan 0.000 0.417 51 F N -0.104 119.895 119.950 0.081 0.000 2.508 51 F HA 0.485 5.012 4.527 0.001 0.000 0.325 51 F C 0.426 175.998 175.800 -0.380 0.000 1.090 51 F CA -1.204 56.771 58.000 -0.042 0.000 0.945 51 F CB 1.416 40.399 39.000 -0.029 0.000 1.156 51 F HN -0.196 nan 8.300 nan 0.000 0.463 52 L N 4.116 125.035 121.223 -0.506 0.000 2.276 52 L HA 0.735 5.075 4.340 0.001 0.000 0.286 52 L C -1.085 175.610 176.870 -0.291 0.000 1.061 52 L CA -0.342 54.080 54.840 -0.696 0.000 0.807 52 L CB 0.880 42.319 42.059 -1.034 0.000 1.177 52 L HN 0.359 nan 8.230 nan 0.000 0.429 53 V N 5.629 125.368 119.914 -0.290 0.000 2.656 53 V HA 0.502 4.622 4.120 0.001 0.000 0.307 53 V C -0.568 175.424 176.094 -0.170 0.000 1.051 53 V CA -0.462 61.792 62.300 -0.077 0.000 0.893 53 V CB 1.663 33.548 31.823 0.103 0.000 0.999 53 V HN 0.563 nan 8.190 nan 0.000 0.426 54 F N 2.637 122.684 119.950 0.162 0.000 2.458 54 F HA 0.669 5.196 4.527 0.001 0.000 0.330 54 F C 0.203 175.797 175.800 -0.342 0.000 1.082 54 F CA -0.613 57.330 58.000 -0.095 0.000 0.995 54 F CB 1.728 40.550 39.000 -0.298 0.000 1.170 54 F HN 0.295 nan 8.300 nan 0.000 0.478 55 K N 2.898 122.970 120.400 -0.548 0.000 2.426 55 K HA 0.625 4.945 4.320 0.001 0.000 0.254 55 K C -2.076 173.929 176.600 -0.992 0.000 0.936 55 K CA -0.409 55.321 56.287 -0.928 0.000 0.801 55 K CB 1.017 32.771 32.500 -1.244 0.000 1.139 55 K HN 0.499 nan 8.250 nan 0.000 0.424 56 F N 2.575 122.164 119.950 -0.601 0.000 2.551 56 F HA 0.477 5.004 4.527 0.001 0.000 0.316 56 F C -0.980 174.472 175.800 -0.580 0.000 1.089 56 F CA -0.616 57.124 58.000 -0.434 0.000 0.915 56 F CB 1.315 40.019 39.000 -0.494 0.000 1.186 56 F HN 0.429 nan 8.300 nan 0.000 0.456 57 W N 2.033 123.349 121.300 0.026 0.000 2.417 57 W HA 0.714 5.374 4.660 0.001 0.000 0.315 57 W C -0.680 175.900 176.519 0.102 0.000 1.045 57 W CA -0.796 56.535 57.345 -0.023 0.000 1.221 57 W CB 1.956 31.385 29.460 -0.053 0.000 1.309 57 W HN 0.609 nan 8.180 nan 0.000 0.453 58 A N 4.247 127.221 122.820 0.257 0.000 2.536 58 A HA 0.691 5.011 4.320 0.001 0.000 0.329 58 A C 0.711 178.402 177.584 0.179 0.000 1.321 58 A CA 0.190 52.373 52.037 0.243 0.000 0.804 58 A CB -0.177 18.908 19.000 0.142 0.000 1.126 58 A HN 1.191 nan 8.150 nan 0.000 0.480 59 G N 1.861 110.763 108.800 0.169 0.000 2.651 59 G HA2 -0.354 3.606 3.960 0.001 0.000 0.315 59 G HA3 -0.354 3.606 3.960 0.001 0.000 0.315 59 G C 0.866 175.881 174.900 0.191 0.000 1.258 59 G CA 0.745 45.924 45.100 0.133 0.000 1.002 59 G HN 0.698 nan 8.290 nan 0.000 0.551 60 E N 0.989 121.293 120.200 0.174 0.000 2.333 60 E HA -0.055 4.295 4.350 0.001 0.000 0.198 60 E C 1.472 178.274 176.600 0.337 0.000 1.007 60 E CA 1.115 57.664 56.400 0.249 0.000 0.845 60 E CB 0.093 29.896 29.700 0.171 0.000 0.766 60 E HN 0.473 nan 8.360 nan 0.000 0.507 61 Q N 1.336 121.261 119.800 0.210 0.000 2.278 61 Q HA 0.288 4.628 4.340 0.001 0.000 0.257 61 Q C -1.218 174.732 176.000 -0.085 0.000 0.928 61 Q CA -0.509 55.352 55.803 0.097 0.000 0.932 61 Q CB 1.099 29.850 28.738 0.021 0.000 1.221 61 Q HN 0.003 nan 8.270 nan 0.000 0.434 62 L N 3.638 124.653 121.223 -0.347 0.000 2.295 62 L HA 0.916 5.257 4.340 0.001 0.000 0.285 62 L C -1.420 175.134 176.870 -0.527 0.000 1.035 62 L CA -0.051 54.286 54.840 -0.838 0.000 0.806 62 L CB 1.336 42.656 42.059 -1.232 0.000 1.214 62 L HN 0.765 nan 8.230 nan 0.000 0.426 63 A N 3.875 126.333 122.820 -0.605 0.000 2.539 63 A HA 0.746 5.066 4.320 0.001 0.000 0.296 63 A C -1.947 175.377 177.584 -0.433 0.000 1.073 63 A CA -0.461 51.352 52.037 -0.374 0.000 0.700 63 A CB 0.948 19.796 19.000 -0.255 0.000 1.296 63 A HN 0.627 nan 8.150 nan 0.000 0.405 64 Y N 0.242 120.478 120.300 -0.107 0.000 2.429 64 Y HA 0.601 5.151 4.550 0.001 0.000 0.342 64 Y C 0.365 176.325 175.900 0.100 0.000 1.004 64 Y CA -0.794 57.313 58.100 0.011 0.000 1.075 64 Y CB 2.092 40.603 38.460 0.084 0.000 1.214 64 Y HN 0.747 nan 8.280 nan 0.000 0.455 65 M N 3.145 122.982 119.600 0.394 0.000 2.238 65 M HA 0.227 4.708 4.480 0.001 0.000 0.347 65 M C -0.158 176.284 176.300 0.237 0.000 1.173 65 M CA -0.518 54.986 55.300 0.340 0.000 1.147 65 M CB 0.418 33.316 32.600 0.496 0.000 1.547 65 M HN 0.724 nan 8.290 nan 0.000 0.455 66 M N 7.546 127.232 119.600 0.142 0.000 2.336 66 M HA 0.159 4.639 4.480 0.001 0.000 0.371 66 M C -2.243 174.143 176.300 0.144 0.000 1.542 66 M CA -0.828 54.532 55.300 0.099 0.000 0.959 66 M CB -0.300 32.340 32.600 0.067 0.000 2.033 66 M HN 0.406 nan 8.290 nan 0.000 0.472 67 P HA 0.023 nan 4.420 nan 0.000 0.264 67 P C -1.195 176.272 177.300 0.278 0.000 1.183 67 P CA -0.044 63.124 63.100 0.112 0.000 0.763 67 P CB 0.276 31.859 31.700 -0.195 0.000 0.807 68 V N 3.625 123.731 119.914 0.320 0.000 2.394 68 V HA 0.813 4.934 4.120 0.001 0.000 0.282 68 V C 0.783 177.112 176.094 0.392 0.000 1.031 68 V CA 0.582 63.080 62.300 0.331 0.000 0.881 68 V CB 0.599 32.585 31.823 0.271 0.000 0.982 68 V HN 0.989 nan 8.190 nan 0.000 0.451 69 G N 4.295 113.287 108.800 0.320 0.000 2.357 69 G HA2 0.025 3.985 3.960 0.001 0.000 0.289 69 G HA3 0.025 3.985 3.960 0.001 0.000 0.289 69 G C -1.515 173.273 174.900 -0.188 0.000 1.302 69 G CA -0.603 44.518 45.100 0.034 0.000 0.936 69 G HN 0.729 nan 8.290 nan 0.000 0.513 70 N N -0.620 117.836 118.700 -0.406 0.000 2.381 70 N HA 0.688 5.428 4.740 0.001 0.000 0.294 70 N C 0.222 175.448 175.510 -0.473 0.000 1.216 70 N CA 0.420 53.309 53.050 -0.270 0.000 0.803 70 N CB 2.133 40.562 38.487 -0.097 0.000 1.372 70 N HN 2.129 nan 8.380 nan 0.000 0.500 71 G N 0.964 109.680 108.800 -0.140 0.000 2.318 71 G HA2 -0.157 3.804 3.960 0.001 0.000 0.367 71 G HA3 -0.157 3.804 3.960 0.001 0.000 0.367 71 G C -1.580 173.502 174.900 0.303 0.000 1.260 71 G CA -0.744 44.340 45.100 -0.027 0.000 1.055 71 G HN 0.582 nan 8.290 nan 0.000 0.484 72 D N 0.779 121.395 120.400 0.360 0.000 2.435 72 D HA 0.332 4.972 4.640 0.001 0.000 0.230 72 D C 1.662 178.124 176.300 0.271 0.000 1.215 72 D CA -0.461 53.700 54.000 0.269 0.000 0.947 72 D CB 0.931 41.822 40.800 0.151 0.000 1.048 72 D HN 0.412 nan 8.370 nan 0.000 0.512 73 L N 4.881 126.216 121.223 0.187 0.000 2.083 73 L HA -0.107 4.233 4.340 0.001 0.000 0.209 73 L C 2.183 178.990 176.870 -0.105 0.000 1.083 73 L CA 1.755 56.523 54.840 -0.121 0.000 0.752 73 L CB -0.422 41.607 42.059 -0.050 0.000 0.899 73 L HN 0.338 nan 8.230 nan 0.000 0.433 74 K N -0.721 119.672 120.400 -0.011 0.000 2.063 74 K HA -0.219 4.102 4.320 0.001 0.000 0.208 74 K C 1.957 178.530 176.600 -0.045 0.000 1.048 74 K CA 1.538 57.816 56.287 -0.015 0.000 0.928 74 K CB -0.241 32.265 32.500 0.010 0.000 0.713 74 K HN 0.454 nan 8.250 nan 0.000 0.442 75 A N 0.527 123.333 122.820 -0.023 0.000 1.898 75 A HA -0.094 4.226 4.320 0.001 0.000 0.216 75 A C 2.238 179.777 177.584 -0.075 0.000 1.181 75 A CA 1.559 53.578 52.037 -0.029 0.000 0.620 75 A CB -0.549 18.461 19.000 0.017 0.000 0.819 75 A HN 0.184 nan 8.150 nan 0.000 0.442 76 V N 0.197 120.046 119.914 -0.108 0.000 2.358 76 V HA -0.232 3.888 4.120 0.001 0.000 0.246 76 V C 2.556 178.513 176.094 -0.228 0.000 1.047 76 V CA 1.790 63.981 62.300 -0.180 0.000 1.035 76 V CB -0.722 30.898 31.823 -0.338 0.000 0.658 76 V HN 0.560 nan 8.190 nan 0.000 0.452 77 L N -0.471 120.621 121.223 -0.220 0.000 2.042 77 L HA -0.207 4.133 4.340 0.001 0.000 0.210 77 L C 2.834 179.510 176.870 -0.323 0.000 1.076 77 L CA 1.730 56.424 54.840 -0.243 0.000 0.749 77 L CB -0.648 41.362 42.059 -0.082 0.000 0.893 77 L HN 0.293 nan 8.230 nan 0.000 0.432 78 R N 0.273 120.646 120.500 -0.211 0.000 2.083 78 R HA -0.201 4.140 4.340 0.001 0.000 0.237 78 R C 2.295 178.458 176.300 -0.228 0.000 1.137 78 R CA 1.471 57.453 56.100 -0.197 0.000 0.951 78 R CB -0.340 29.888 30.300 -0.121 0.000 0.851 78 R HN 0.382 nan 8.270 nan 0.000 0.434 79 K N 0.609 120.887 120.400 -0.204 0.000 2.097 79 K HA -0.054 4.266 4.320 0.001 0.000 0.205 79 K C 2.163 178.616 176.600 -0.245 0.000 1.050 79 K CA 1.013 57.193 56.287 -0.178 0.000 0.938 79 K CB -0.074 32.345 32.500 -0.134 0.000 0.718 79 K HN 0.136 nan 8.250 nan 0.000 0.442 80 L N 0.649 121.638 121.223 -0.391 0.000 2.093 80 L HA -0.143 4.197 4.340 0.001 0.000 0.208 80 L C 2.262 178.641 176.870 -0.818 0.000 1.085 80 L CA 0.978 55.446 54.840 -0.620 0.000 0.755 80 L CB -0.393 41.222 42.059 -0.740 0.000 0.904 80 L HN 0.152 nan 8.230 nan 0.000 0.435 81 I N -0.130 119.909 120.570 -0.884 0.000 2.179 81 I HA -0.272 3.899 4.170 0.001 0.000 0.242 81 I C 2.438 178.394 176.117 -0.270 0.000 1.088 81 I CA 1.352 62.262 61.300 -0.651 0.000 1.357 81 I CB -0.301 37.394 38.000 -0.509 0.000 1.051 81 I HN 0.260 nan 8.210 nan 0.000 0.409 82 E N 0.458 120.530 120.200 -0.213 0.000 2.118 82 E HA -0.291 4.059 4.350 0.001 0.000 0.195 82 E C 1.641 178.222 176.600 -0.033 0.000 0.992 82 E CA 1.682 58.024 56.400 -0.096 0.000 0.804 82 E CB -0.156 29.494 29.700 -0.083 0.000 0.741 82 E HN 0.466 nan 8.360 nan 0.000 0.458 83 D N 0.222 120.598 120.400 -0.041 0.000 2.097 83 D HA -0.114 4.526 4.640 0.001 0.000 0.197 83 D C 1.927 178.321 176.300 0.157 0.000 0.984 83 D CA 1.445 55.501 54.000 0.092 0.000 0.826 83 D CB -0.016 40.892 40.800 0.181 0.000 0.973 83 D HN 0.148 nan 8.370 nan 0.000 0.460 84 A N 0.396 123.298 122.820 0.137 0.000 1.908 84 A HA -0.203 4.117 4.320 0.001 0.000 0.218 84 A C 1.922 179.622 177.584 0.193 0.000 1.181 84 A CA 1.952 54.140 52.037 0.253 0.000 0.627 84 A CB -0.665 18.541 19.000 0.343 0.000 0.818 84 A HN 0.197 nan 8.150 nan 0.000 0.445 85 D N -0.328 120.136 120.400 0.107 0.000 2.123 85 D HA -0.159 4.482 4.640 0.001 0.000 0.196 85 D C 1.927 178.289 176.300 0.104 0.000 0.992 85 D CA 1.418 55.468 54.000 0.084 0.000 0.833 85 D CB -0.213 40.605 40.800 0.030 0.000 0.954 85 D HN 0.445 nan 8.370 nan 0.000 0.455 86 K N 1.040 121.504 120.400 0.107 0.000 2.097 86 K HA -0.146 4.174 4.320 0.001 0.000 0.206 86 K C 1.275 177.974 176.600 0.164 0.000 1.049 86 K CA 1.014 57.370 56.287 0.116 0.000 0.933 86 K CB 0.113 32.679 32.500 0.111 0.000 0.717 86 K HN 0.053 nan 8.250 nan 0.000 0.442 87 E N 1.023 121.359 120.200 0.226 0.000 2.511 87 E HA -0.045 4.305 4.350 0.001 0.000 0.196 87 E C -0.144 176.702 176.600 0.409 0.000 1.066 87 E CA 0.190 56.792 56.400 0.336 0.000 0.871 87 E CB 0.005 29.929 29.700 0.373 0.000 0.863 87 E HN 0.274 nan 8.360 nan 0.000 0.520 88 K N 0.461 121.018 120.400 0.262 0.000 3.125 88 K HA -0.195 4.126 4.320 0.001 0.000 0.268 88 K C -0.609 176.061 176.600 0.117 0.000 1.078 88 K CA 0.567 56.953 56.287 0.165 0.000 0.775 88 K CB -1.596 30.967 32.500 0.104 0.000 1.253 88 K HN 0.257 nan 8.250 nan 0.000 0.486 89 H N -0.530 118.616 119.070 0.127 0.000 2.747 89 H HA 0.343 4.900 4.556 0.000 0.000 0.371 89 H C 0.212 175.606 175.328 0.110 0.000 1.161 89 H CA -0.908 55.208 56.048 0.113 0.000 1.167 89 H CB 1.046 30.871 29.762 0.105 0.000 1.732 89 H HN 0.037 nan 8.280 nan 0.000 0.544 90 N N 0.955 119.768 118.700 0.187 0.000 2.416 90 N HA -0.040 4.700 4.740 0.001 0.000 0.246 90 N C -0.556 175.096 175.510 0.236 0.000 1.260 90 N CA 0.137 53.283 53.050 0.160 0.000 0.897 90 N CB 0.564 39.103 38.487 0.087 0.000 1.110 90 N HN 0.333 nan 8.380 nan 0.000 0.439 91 F N 2.012 122.005 119.950 0.072 0.000 2.445 91 F HA 0.279 4.806 4.527 0.001 0.000 0.359 91 F C -0.401 175.470 175.800 0.118 0.000 1.101 91 F CA -0.946 57.111 58.000 0.094 0.000 1.177 91 F CB 0.281 39.300 39.000 0.031 0.000 1.110 91 F HN 0.255 nan 8.300 nan 0.000 0.522 92 c N 7.799 126.089 118.600 -0.515 0.000 2.535 92 c HA 0.606 5.176 4.570 0.001 0.000 0.319 92 c C -0.228 173.519 174.090 -0.572 0.000 1.171 92 c CA -1.074 54.965 56.329 -0.482 0.000 1.394 92 c CB 1.167 43.552 42.510 -0.208 0.000 1.990 92 c HN 0.874 nan 8.230 nan 0.000 0.466 93 M N 3.189 122.476 119.600 -0.522 0.000 2.436 93 M HA 0.630 5.110 4.480 0.001 0.000 0.331 93 M C -0.788 175.409 176.300 -0.171 0.000 1.135 93 M CA -0.280 54.841 55.300 -0.298 0.000 0.987 93 M CB 1.386 33.812 32.600 -0.289 0.000 1.687 93 M HN 0.501 nan 8.290 nan 0.000 0.445 94 L N 0.573 121.735 121.223 -0.103 0.000 2.331 94 L HA 0.734 5.075 4.340 0.001 0.000 0.268 94 L C 1.038 177.870 176.870 -0.064 0.000 1.015 94 L CA -0.630 54.138 54.840 -0.121 0.000 0.807 94 L CB 1.599 43.522 42.059 -0.227 0.000 1.293 94 L HN 0.966 nan 8.230 nan 0.000 0.451 95 G N 0.906 109.658 108.800 -0.080 0.000 2.198 95 G HA2 -0.208 3.752 3.960 0.001 0.000 0.260 95 G HA3 -0.208 3.752 3.960 0.001 0.000 0.260 95 G C -0.180 174.731 174.900 0.017 0.000 1.025 95 G CA -0.085 44.988 45.100 -0.046 0.000 0.769 95 G HN 0.285 nan 8.290 nan 0.000 0.507 96 V N 1.632 121.580 119.914 0.057 0.000 2.405 96 V HA 0.331 4.451 4.120 0.001 0.000 0.264 96 V C 1.667 177.856 176.094 0.159 0.000 1.048 96 V CA -0.533 61.828 62.300 0.101 0.000 0.966 96 V CB -0.148 31.756 31.823 0.135 0.000 1.015 96 V HN 0.797 nan 8.190 nan 0.000 0.477 97 C N 3.275 122.631 119.300 0.093 0.000 2.553 97 C HA 0.387 4.847 4.460 0.001 0.000 0.345 97 C C 2.196 177.247 174.990 0.100 0.000 1.369 97 C CA -0.308 58.765 59.018 0.092 0.000 2.447 97 C CB 0.293 28.053 27.740 0.034 0.000 2.358 97 C HN 0.775 nan 8.230 nan 0.000 0.676 98 S N 1.545 117.305 115.700 0.100 0.000 2.374 98 S HA -0.179 4.292 4.470 0.001 0.000 0.227 98 S C 1.751 176.313 174.600 -0.063 0.000 1.037 98 S CA 2.104 60.327 58.200 0.038 0.000 1.024 98 S CB -0.534 62.693 63.200 0.045 0.000 0.861 98 S HN 0.830 nan 8.310 nan 0.000 0.456 99 N N 0.999 119.682 118.700 -0.029 0.000 2.120 99 N HA -0.001 4.739 4.740 0.001 0.000 0.188 99 N C 1.513 176.999 175.510 -0.041 0.000 1.024 99 N CA 1.040 54.071 53.050 -0.032 0.000 0.852 99 N CB -0.417 38.069 38.487 -0.001 0.000 1.003 99 N HN 0.250 nan 8.380 nan 0.000 0.424 100 M N 0.764 120.349 119.600 -0.026 0.000 2.117 100 M HA -0.056 4.424 4.480 0.001 0.000 0.262 100 M C 2.048 178.291 176.300 -0.095 0.000 1.065 100 M CA 1.034 56.320 55.300 -0.025 0.000 1.114 100 M CB -0.997 31.609 32.600 0.010 0.000 1.361 100 M HN 0.151 nan 8.290 nan 0.000 0.408 101 R N 0.046 120.419 120.500 -0.211 0.000 2.091 101 R HA -0.128 4.213 4.340 0.001 0.000 0.238 101 R C 2.066 178.129 176.300 -0.396 0.000 1.136 101 R CA 1.806 57.599 56.100 -0.511 0.000 0.959 101 R CB -0.301 29.420 30.300 -0.964 0.000 0.856 101 R HN 0.331 nan 8.270 nan 0.000 0.437 102 A N 1.121 123.784 122.820 -0.261 0.000 1.933 102 A HA -0.184 4.137 4.320 0.001 0.000 0.218 102 A C 1.645 179.190 177.584 -0.065 0.000 1.175 102 A CA 1.881 53.825 52.037 -0.155 0.000 0.628 102 A CB -0.492 18.443 19.000 -0.108 0.000 0.814 102 A HN 0.423 nan 8.150 nan 0.000 0.444 103 D N 0.104 120.479 120.400 -0.041 0.000 2.117 103 D HA -0.103 4.537 4.640 0.001 0.000 0.197 103 D C 1.977 178.300 176.300 0.039 0.000 0.987 103 D CA 1.030 55.035 54.000 0.009 0.000 0.829 103 D CB -0.361 40.452 40.800 0.022 0.000 0.961 103 D HN 0.463 nan 8.370 nan 0.000 0.460 104 L N 0.489 121.733 121.223 0.035 0.000 2.017 104 L HA -0.169 4.172 4.340 0.001 0.000 0.208 104 L C 2.431 179.454 176.870 0.255 0.000 1.073 104 L CA 1.057 55.968 54.840 0.117 0.000 0.745 104 L CB -0.355 41.697 42.059 -0.010 0.000 0.894 104 L HN -0.043 nan 8.230 nan 0.000 0.432 105 E N 0.516 120.840 120.200 0.206 0.000 2.153 105 E HA -0.203 4.147 4.350 0.001 0.000 0.194 105 E C 2.037 178.716 176.600 0.130 0.000 0.988 105 E CA 1.338 57.861 56.400 0.206 0.000 0.811 105 E CB -0.030 29.721 29.700 0.085 0.000 0.746 105 E HN 0.401 nan 8.360 nan 0.000 0.466 106 A N -0.111 122.761 122.820 0.087 0.000 2.014 106 A HA -0.010 4.310 4.320 0.001 0.000 0.218 106 A C 2.139 179.767 177.584 0.074 0.000 1.163 106 A CA 1.005 53.079 52.037 0.063 0.000 0.652 106 A CB -0.322 18.703 19.000 0.042 0.000 0.808 106 A HN 0.330 nan 8.150 nan 0.000 0.449 107 I N -1.538 119.094 120.570 0.104 0.000 2.494 107 I HA 0.060 4.230 4.170 0.001 0.000 0.250 107 I C 0.324 176.498 176.117 0.095 0.000 1.112 107 I CA 0.864 62.222 61.300 0.096 0.000 1.438 107 I CB 0.090 38.158 38.000 0.113 0.000 1.111 107 I HN 0.077 nan 8.210 nan 0.000 0.431 108 L N 2.245 123.557 121.223 0.148 0.000 2.529 108 L HA 0.373 4.713 4.340 0.001 0.000 0.246 108 L C -2.518 174.411 176.870 0.099 0.000 1.394 108 L CA -1.714 53.176 54.840 0.084 0.000 0.906 108 L CB 0.865 42.939 42.059 0.025 0.000 1.170 108 L HN -0.166 nan 8.230 nan 0.000 0.501 109 P HA -0.011 nan 4.420 nan 0.000 0.264 109 P C 0.318 177.650 177.300 0.054 0.000 1.183 109 P CA 0.615 63.763 63.100 0.080 0.000 0.763 109 P CB 0.456 32.185 31.700 0.048 0.000 0.807 110 E N 0.238 120.487 120.200 0.083 0.000 3.799 110 E HA -0.299 4.051 4.350 0.001 0.000 0.320 110 E C 1.128 177.720 176.600 -0.012 0.000 0.760 110 E CA 0.545 56.974 56.400 0.048 0.000 1.153 110 E CB -0.691 29.022 29.700 0.021 0.000 1.589 110 E HN 0.421 nan 8.360 nan 0.000 0.448 111 R N -0.453 120.007 120.500 -0.067 0.000 2.173 111 R HA 0.146 4.486 4.340 0.001 0.000 0.208 111 R C 0.529 176.591 176.300 -0.397 0.000 1.035 111 R CA 0.756 56.700 56.100 -0.259 0.000 1.004 111 R CB 0.065 30.127 30.300 -0.396 0.000 0.917 111 R HN 0.022 nan 8.270 nan 0.000 0.462 112 F N 0.340 120.209 119.950 -0.135 0.000 2.422 112 F HA 0.427 4.955 4.527 0.000 0.000 0.333 112 F C 0.594 176.131 175.800 -0.439 0.000 1.095 112 F CA -0.983 56.780 58.000 -0.395 0.000 1.038 112 F CB 1.034 39.563 39.000 -0.786 0.000 1.156 112 F HN -0.293 nan 8.300 nan 0.000 0.483 113 I N 3.679 124.126 120.570 -0.206 0.000 2.315 113 I HA 0.233 4.403 4.170 0.001 0.000 0.291 113 I C -0.944 175.001 176.117 -0.286 0.000 1.006 113 I CA -0.312 60.899 61.300 -0.148 0.000 1.265 113 I CB 0.581 38.549 38.000 -0.053 0.000 1.387 113 I HN 0.324 nan 8.210 nan 0.000 0.475 114 F N 4.175 124.163 119.950 0.064 0.000 2.411 114 F HA 0.457 4.984 4.527 0.001 0.000 0.352 114 F C 0.627 176.516 175.800 0.148 0.000 1.123 114 F CA -0.587 57.448 58.000 0.058 0.000 1.044 114 F CB 1.726 40.661 39.000 -0.108 0.000 1.135 114 F HN 0.353 nan 8.300 nan 0.000 0.461 115 T N 0.288 115.041 114.554 0.331 0.000 2.887 115 T HA 0.629 4.979 4.350 0.001 0.000 0.288 115 T C -1.034 173.791 174.700 0.208 0.000 1.021 115 T CA -0.826 61.413 62.100 0.230 0.000 1.000 115 T CB 2.505 71.439 68.868 0.110 0.000 1.034 115 T HN 0.547 nan 8.240 nan 0.000 0.467 116 E N 1.180 121.430 120.200 0.084 0.000 2.314 116 E HA 0.372 4.723 4.350 0.001 0.000 0.272 116 E C -2.028 174.534 176.600 -0.062 0.000 0.884 116 E CA -0.506 55.831 56.400 -0.107 0.000 0.753 116 E CB 2.545 32.009 29.700 -0.393 0.000 1.213 116 E HN 0.785 nan 8.360 nan 0.000 0.432 117 D N 2.741 123.105 120.400 -0.060 0.000 2.620 117 D HA 0.181 4.821 4.640 0.001 0.000 0.252 117 D C 0.591 176.787 176.300 -0.173 0.000 1.207 117 D CA -0.429 53.517 54.000 -0.089 0.000 0.884 117 D CB 1.317 42.100 40.800 -0.027 0.000 1.262 117 D HN 0.431 nan 8.370 nan 0.000 0.552 118 R N 3.472 123.862 120.500 -0.183 0.000 2.241 118 R HA -0.017 4.324 4.340 0.001 0.000 0.224 118 R C 1.489 177.661 176.300 -0.213 0.000 1.101 118 R CA 1.975 57.967 56.100 -0.181 0.000 0.995 118 R CB -0.358 29.856 30.300 -0.142 0.000 0.870 118 R HN 0.374 nan 8.270 nan 0.000 0.463 119 A N -0.494 122.116 122.820 -0.351 0.000 2.076 119 A HA -0.139 4.181 4.320 0.001 0.000 0.220 119 A C 0.984 178.301 177.584 -0.444 0.000 1.160 119 A CA 1.235 52.992 52.037 -0.467 0.000 0.653 119 A CB -0.504 18.042 19.000 -0.756 0.000 0.801 119 A HN 0.499 nan 8.150 nan 0.000 0.455 120 Y N -0.977 119.272 120.300 -0.084 0.000 2.467 120 Y HA 0.544 5.094 4.550 0.000 0.000 0.250 120 Y C 1.351 177.180 175.900 -0.118 0.000 1.155 120 Y CA -0.872 57.165 58.100 -0.105 0.000 1.249 120 Y CB -0.722 37.656 38.460 -0.136 0.000 1.146 120 Y HN 0.269 nan 8.280 nan 0.000 0.524 121 A N 0.458 123.254 122.820 -0.040 0.000 2.462 121 A HA 0.204 4.525 4.320 0.001 0.000 0.243 121 A C -0.156 177.375 177.584 -0.088 0.000 1.076 121 A CA -0.250 51.716 52.037 -0.118 0.000 0.773 121 A CB 0.018 18.881 19.000 -0.227 0.000 1.010 121 A HN 0.130 nan 8.150 nan 0.000 0.493 122 D N 0.168 120.509 120.400 -0.097 0.000 2.264 122 D HA 0.387 5.027 4.640 0.001 0.000 0.249 122 D C -0.914 175.309 176.300 -0.128 0.000 1.070 122 D CA 0.598 54.587 54.000 -0.019 0.000 0.912 122 D CB 0.626 41.422 40.800 -0.007 0.000 1.193 122 D HN 0.443 nan 8.370 nan 0.000 0.427 123 Y N 1.370 121.641 120.300 -0.049 0.000 2.350 123 Y HA 0.264 4.815 4.550 0.001 0.000 0.340 123 Y C 0.237 175.995 175.900 -0.236 0.000 1.006 123 Y CA -0.644 57.352 58.100 -0.174 0.000 1.166 123 Y CB 0.817 39.238 38.460 -0.064 0.000 1.168 123 Y HN 0.056 nan 8.280 nan 0.000 0.502 124 I N 4.956 125.356 120.570 -0.284 0.000 2.404 124 I HA 0.324 4.495 4.170 0.001 0.000 0.293 124 I C -0.713 175.224 176.117 -0.300 0.000 0.992 124 I CA -1.578 59.627 61.300 -0.158 0.000 1.149 124 I CB 0.756 38.677 38.000 -0.131 0.000 1.315 124 I HN 0.535 nan 8.210 nan 0.000 0.446 125 Y N 4.293 124.719 120.300 0.210 0.000 2.602 125 Y HA 0.536 5.086 4.550 0.001 0.000 0.342 125 Y C 0.121 176.167 175.900 0.244 0.000 1.029 125 Y CA -1.062 57.174 58.100 0.226 0.000 1.080 125 Y CB 1.547 40.122 38.460 0.191 0.000 1.284 125 Y HN 0.276 nan 8.280 nan 0.000 0.485 126 L N 2.708 124.148 121.223 0.362 0.000 2.360 126 L HA 0.261 4.601 4.340 0.001 0.000 0.276 126 L C 1.813 178.740 176.870 0.095 0.000 1.121 126 L CA -0.046 54.906 54.840 0.188 0.000 0.845 126 L CB 0.759 42.890 42.059 0.120 0.000 1.143 126 L HN 0.754 nan 8.230 nan 0.000 0.452 127 R N 1.771 122.283 120.500 0.020 0.000 2.103 127 R HA -0.208 4.132 4.340 0.001 0.000 0.242 127 R C 2.183 178.419 176.300 -0.106 0.000 1.142 127 R CA 2.102 58.170 56.100 -0.054 0.000 0.960 127 R CB -0.050 30.204 30.300 -0.077 0.000 0.858 127 R HN 0.903 nan 8.270 nan 0.000 0.439 128 S N 0.346 115.990 115.700 -0.093 0.000 2.382 128 S HA -0.144 4.326 4.470 0.001 0.000 0.228 128 S C 1.418 175.931 174.600 -0.146 0.000 1.027 128 S CA 1.411 59.547 58.200 -0.106 0.000 0.991 128 S CB -0.268 62.887 63.200 -0.076 0.000 0.823 128 S HN 0.318 nan 8.310 nan 0.000 0.469 129 D N 2.092 122.400 120.400 -0.154 0.000 2.084 129 D HA 0.004 4.644 4.640 0.001 0.000 0.194 129 D C 2.018 178.005 176.300 -0.522 0.000 0.990 129 D CA 1.210 54.969 54.000 -0.402 0.000 0.826 129 D CB -0.435 40.206 40.800 -0.264 0.000 0.971 129 D HN 0.398 nan 8.370 nan 0.000 0.453 130 L N 0.273 121.329 121.223 -0.279 0.000 2.217 130 L HA -0.004 4.336 4.340 0.001 0.000 0.211 130 L C 2.332 179.092 176.870 -0.183 0.000 1.107 130 L CA 0.799 55.509 54.840 -0.218 0.000 0.783 130 L CB -0.322 41.610 42.059 -0.212 0.000 0.919 130 L HN -0.034 nan 8.230 nan 0.000 0.442 131 A N -0.122 122.562 122.820 -0.227 0.000 2.021 131 A HA -0.080 4.240 4.320 0.001 0.000 0.216 131 A C 2.288 179.752 177.584 -0.200 0.000 1.163 131 A CA 1.567 53.416 52.037 -0.312 0.000 0.676 131 A CB -0.379 18.452 19.000 -0.282 0.000 0.818 131 A HN 0.468 nan 8.150 nan 0.000 0.453 132 T N -4.326 110.174 114.554 -0.091 0.000 2.999 132 T HA 0.282 4.633 4.350 0.001 0.000 0.247 132 T C 0.712 175.445 174.700 0.055 0.000 1.012 132 T CA 0.507 62.617 62.100 0.017 0.000 1.048 132 T CB -0.485 68.360 68.868 -0.039 0.000 1.020 132 T HN 0.572 nan 8.240 nan 0.000 0.478 133 L N 1.412 122.569 121.223 -0.110 0.000 3.737 133 L HA -0.193 4.147 4.340 0.001 0.000 0.418 133 L C 0.251 177.121 176.870 -0.000 0.000 1.216 133 L CA 0.493 55.245 54.840 -0.147 0.000 0.915 133 L CB -1.757 40.328 42.059 0.045 0.000 1.834 133 L HN 0.598 nan 8.230 nan 0.000 0.943 134 K N 0.724 121.105 120.400 -0.032 0.000 2.154 134 K HA 0.653 4.973 4.320 0.001 0.000 0.264 134 K C 0.664 177.379 176.600 0.191 0.000 1.008 134 K CA 0.145 56.473 56.287 0.068 0.000 0.937 134 K CB 1.470 33.992 32.500 0.036 0.000 1.002 134 K HN 0.229 nan 8.250 nan 0.000 0.469 135 G N 1.235 110.127 108.800 0.153 0.000 2.663 135 G HA2 -0.223 3.738 3.960 0.001 0.000 0.686 135 G HA3 -0.223 3.738 3.960 0.001 0.000 0.686 135 G C 0.059 175.039 174.900 0.133 0.000 1.246 135 G CA -0.013 45.180 45.100 0.155 0.000 0.795 135 G HN 0.692 nan 8.290 nan 0.000 0.627 136 K N 0.455 120.893 120.400 0.063 0.000 2.074 136 K HA -0.044 4.277 4.320 0.001 0.000 0.209 136 K C 2.406 178.976 176.600 -0.050 0.000 1.048 136 K CA 2.504 58.796 56.287 0.008 0.000 0.926 136 K CB -0.336 32.161 32.500 -0.006 0.000 0.713 136 K HN 0.548 nan 8.250 nan 0.000 0.444 137 K N -1.065 119.279 120.400 -0.093 0.000 2.218 137 K HA -0.149 4.171 4.320 0.001 0.000 0.205 137 K C 1.027 177.276 176.600 -0.585 0.000 1.046 137 K CA 1.436 57.516 56.287 -0.344 0.000 0.933 137 K CB -0.161 32.067 32.500 -0.454 0.000 0.728 137 K HN 0.173 nan 8.250 nan 0.000 0.454 138 F N 0.307 120.243 119.950 -0.023 0.000 2.639 138 F HA 0.138 4.666 4.527 0.000 0.000 0.302 138 F C 2.082 177.826 175.800 -0.093 0.000 1.097 138 F CA -0.307 57.663 58.000 -0.051 0.000 1.294 138 F CB 0.074 39.077 39.000 0.006 0.000 1.027 138 F HN -0.002 nan 8.300 nan 0.000 0.550 139 Q N 1.123 120.918 119.800 -0.008 0.000 2.096 139 Q HA -0.228 4.113 4.340 0.001 0.000 0.204 139 Q C 2.398 178.323 176.000 -0.126 0.000 0.982 139 Q CA 1.978 57.755 55.803 -0.043 0.000 0.850 139 Q CB -0.037 28.671 28.738 -0.050 0.000 0.901 139 Q HN 0.440 nan 8.270 nan 0.000 0.422 140 A N 0.739 123.435 122.820 -0.205 0.000 1.930 140 A HA -0.163 4.158 4.320 0.001 0.000 0.217 140 A C 1.937 179.129 177.584 -0.654 0.000 1.175 140 A CA 1.332 53.138 52.037 -0.385 0.000 0.627 140 A CB -0.283 18.510 19.000 -0.345 0.000 0.815 140 A HN 0.187 nan 8.150 nan 0.000 0.443 141 K N 0.153 120.320 120.400 -0.390 0.000 2.057 141 K HA -0.086 4.234 4.320 0.001 0.000 0.207 141 K C 2.023 178.532 176.600 -0.151 0.000 1.049 141 K CA 1.312 57.444 56.287 -0.258 0.000 0.931 141 K CB -0.475 32.020 32.500 -0.009 0.000 0.714 141 K HN 0.508 nan 8.250 nan 0.000 0.440 142 R N 0.883 121.322 120.500 -0.100 0.000 2.081 142 R HA -0.070 4.270 4.340 0.001 0.000 0.235 142 R C 1.959 178.205 176.300 -0.091 0.000 1.131 142 R CA 1.261 57.309 56.100 -0.086 0.000 0.960 142 R CB -0.296 29.978 30.300 -0.044 0.000 0.856 142 R HN 0.231 nan 8.270 nan 0.000 0.436 143 N N 0.223 118.845 118.700 -0.129 0.000 2.120 143 N HA -0.147 4.594 4.740 0.001 0.000 0.188 143 N C 1.572 177.093 175.510 0.019 0.000 1.024 143 N CA 1.387 54.390 53.050 -0.078 0.000 0.852 143 N CB -0.556 37.870 38.487 -0.102 0.000 1.003 143 N HN 0.508 nan 8.380 nan 0.000 0.424 144 H N 0.586 119.649 119.070 -0.011 0.000 2.319 144 H HA -0.047 4.510 4.556 0.001 0.000 0.299 144 H C 2.186 177.530 175.328 0.028 0.000 1.092 144 H CA 1.387 57.442 56.048 0.011 0.000 1.302 144 H CB -0.126 29.637 29.762 0.003 0.000 1.373 144 H HN 0.313 nan 8.280 nan 0.000 0.497 145 I N -0.392 120.228 120.570 0.083 0.000 2.315 145 I HA -0.166 4.004 4.170 0.001 0.000 0.248 145 I C 1.675 177.822 176.117 0.050 0.000 1.117 145 I CA 1.280 62.576 61.300 -0.007 0.000 1.404 145 I CB -0.217 37.648 38.000 -0.226 0.000 1.071 145 I HN 0.088 nan 8.210 nan 0.000 0.419 146 N N 1.582 120.295 118.700 0.022 0.000 2.166 146 N HA -0.186 4.555 4.740 0.001 0.000 0.186 146 N C 2.004 177.553 175.510 0.065 0.000 1.019 146 N CA 1.438 54.510 53.050 0.036 0.000 0.856 146 N CB -0.502 37.989 38.487 0.006 0.000 0.993 146 N HN 0.475 nan 8.380 nan 0.000 0.426 147 R N -0.256 120.293 120.500 0.082 0.000 2.075 147 R HA -0.057 4.284 4.340 0.001 0.000 0.232 147 R C 2.105 178.448 176.300 0.073 0.000 1.126 147 R CA 0.892 57.031 56.100 0.065 0.000 0.963 147 R CB -0.387 29.963 30.300 0.083 0.000 0.858 147 R HN 0.148 nan 8.270 nan 0.000 0.435 148 F N 1.193 121.146 119.950 0.005 0.000 2.095 148 F HA -0.176 4.351 4.527 0.000 0.000 0.298 148 F C 2.221 178.050 175.800 0.048 0.000 1.104 148 F CA 1.684 59.707 58.000 0.038 0.000 1.232 148 F CB -0.029 38.959 39.000 -0.019 0.000 0.987 148 F HN -0.068 nan 8.300 nan 0.000 0.475 149 R N 0.139 120.791 120.500 0.254 0.000 2.105 149 R HA -0.185 4.156 4.340 0.001 0.000 0.239 149 R C 2.012 178.362 176.300 0.085 0.000 1.135 149 R CA 1.569 57.811 56.100 0.236 0.000 0.967 149 R CB -0.541 29.898 30.300 0.231 0.000 0.861 149 R HN 0.356 nan 8.270 nan 0.000 0.442 150 N N -0.521 118.184 118.700 0.009 0.000 2.270 150 N HA -0.082 4.658 4.740 0.001 0.000 0.181 150 N C 1.444 176.864 175.510 -0.149 0.000 1.016 150 N CA 1.462 54.484 53.050 -0.047 0.000 0.870 150 N CB 0.009 38.470 38.487 -0.044 0.000 0.979 150 N HN 0.197 nan 8.380 nan 0.000 0.431 151 T N -0.461 113.914 114.554 -0.298 0.000 2.937 151 T HA -0.003 4.348 4.350 0.001 0.000 0.260 151 T C 0.071 174.319 174.700 -0.754 0.000 1.051 151 T CA 0.919 62.656 62.100 -0.606 0.000 1.141 151 T CB -0.012 68.329 68.868 -0.877 0.000 0.879 151 T HN 0.186 nan 8.240 nan 0.000 0.459 152 Y N 1.076 121.191 120.300 -0.308 0.000 2.562 152 Y HA 0.319 4.870 4.550 0.000 0.000 0.363 152 Y C -1.970 173.924 175.900 -0.010 0.000 0.991 152 Y CA -3.171 54.771 58.100 -0.263 0.000 1.121 152 Y CB 0.870 38.951 38.460 -0.632 0.000 1.159 152 Y HN 0.084 nan 8.280 nan 0.000 0.651 153 P HA -0.114 nan 4.420 nan 0.000 0.222 153 P C 0.076 177.474 177.300 0.164 0.000 1.147 153 P CA 1.347 64.543 63.100 0.160 0.000 0.790 153 P CB 0.367 32.109 31.700 0.070 0.000 0.780 154 D N -1.317 119.178 120.400 0.159 0.000 2.342 154 D HA -0.018 4.622 4.640 0.001 0.000 0.221 154 D C 0.824 177.207 176.300 0.138 0.000 1.101 154 D CA -0.876 53.184 54.000 0.101 0.000 0.837 154 D CB -1.543 39.308 40.800 0.085 0.000 0.938 154 D HN 0.295 nan 8.370 nan 0.000 0.508 155 Y N 0.986 121.388 120.300 0.169 0.000 2.511 155 Y HA 0.350 4.900 4.550 0.001 0.000 0.347 155 Y C -0.137 175.902 175.900 0.232 0.000 1.257 155 Y CA -0.656 57.585 58.100 0.235 0.000 1.469 155 Y CB 0.580 39.284 38.460 0.407 0.000 1.353 155 Y HN -0.153 nan 8.280 nan 0.000 0.617 156 E N 2.769 123.147 120.200 0.297 0.000 2.275 156 E HA 0.207 4.557 4.350 0.001 0.000 0.270 156 E C -2.124 174.761 176.600 0.476 0.000 0.882 156 E CA -0.973 55.532 56.400 0.175 0.000 0.758 156 E CB 2.063 31.796 29.700 0.056 0.000 1.195 156 E HN 0.702 nan 8.360 nan 0.000 0.419 157 Y N 2.226 122.684 120.300 0.265 0.000 2.341 157 Y HA 0.448 4.998 4.550 0.001 0.000 0.337 157 Y C -0.636 175.404 175.900 0.233 0.000 1.014 157 Y CA -0.329 57.957 58.100 0.310 0.000 1.111 157 Y CB 1.382 40.020 38.460 0.297 0.000 1.194 157 Y HN 0.515 nan 8.280 nan 0.000 0.462 158 T N 4.638 118.981 114.554 -0.350 0.000 2.900 158 T HA 0.608 4.958 4.350 0.001 0.000 0.295 158 T C -3.114 171.288 174.700 -0.497 0.000 1.044 158 T CA -2.633 59.316 62.100 -0.251 0.000 0.995 158 T CB 1.997 70.864 68.868 -0.001 0.000 1.072 158 T HN 0.363 nan 8.240 nan 0.000 0.473 159 P HA 0.281 nan 4.420 nan 0.000 0.269 159 P C -0.195 177.049 177.300 -0.093 0.000 1.215 159 P CA -0.513 62.537 63.100 -0.083 0.000 0.780 159 P CB 0.338 32.084 31.700 0.077 0.000 0.898 160 I N 1.599 122.123 120.570 -0.078 0.000 2.556 160 I HA 0.120 4.290 4.170 0.001 0.000 0.284 160 I C 0.899 176.907 176.117 -0.180 0.000 1.114 160 I CA 0.586 61.757 61.300 -0.214 0.000 1.418 160 I CB 0.269 38.007 38.000 -0.438 0.000 1.394 160 I HN 0.398 nan 8.210 nan 0.000 0.552 161 T N 2.796 117.228 114.554 -0.204 0.000 2.916 161 T HA 0.385 4.735 4.350 0.001 0.000 0.292 161 T C -2.073 172.507 174.700 -0.200 0.000 1.055 161 T CA -2.034 59.988 62.100 -0.131 0.000 1.009 161 T CB 1.882 70.712 68.868 -0.064 0.000 1.118 161 T HN 0.204 nan 8.240 nan 0.000 0.497 162 P HA -0.141 nan 4.420 nan 0.000 0.217 162 P C 0.931 178.151 177.300 -0.133 0.000 1.148 162 P CA 1.259 64.284 63.100 -0.126 0.000 0.834 162 P CB -0.007 31.665 31.700 -0.048 0.000 0.783 163 D N -1.417 118.919 120.400 -0.107 0.000 2.310 163 D HA -0.102 4.538 4.640 0.001 0.000 0.212 163 D C 1.610 177.842 176.300 -0.114 0.000 0.965 163 D CA 0.756 54.700 54.000 -0.093 0.000 0.879 163 D CB -0.035 40.725 40.800 -0.067 0.000 0.921 163 D HN 0.078 nan 8.370 nan 0.000 0.510 164 R N -0.833 119.573 120.500 -0.157 0.000 2.397 164 R HA 0.208 4.548 4.340 0.001 0.000 0.241 164 R C 1.497 177.646 176.300 -0.251 0.000 0.914 164 R CA -0.205 55.791 56.100 -0.172 0.000 1.071 164 R CB 0.367 30.575 30.300 -0.154 0.000 1.116 164 R HN 0.195 nan 8.270 nan 0.000 0.524 165 I N 1.300 121.704 120.570 -0.277 0.000 2.142 165 I HA -0.281 3.889 4.170 0.001 0.000 0.240 165 I C 2.587 178.540 176.117 -0.274 0.000 1.078 165 I CA 1.541 62.644 61.300 -0.328 0.000 1.343 165 I CB -0.082 37.750 38.000 -0.280 0.000 1.046 165 I HN 0.027 nan 8.210 nan 0.000 0.405 166 Q N 0.646 120.336 119.800 -0.183 0.000 2.135 166 Q HA -0.278 4.062 4.340 0.001 0.000 0.204 166 Q C 2.089 177.976 176.000 -0.189 0.000 0.981 166 Q CA 2.002 57.715 55.803 -0.149 0.000 0.856 166 Q CB -0.276 28.402 28.738 -0.100 0.000 0.902 166 Q HN 0.545 nan 8.270 nan 0.000 0.425 167 E N -1.307 118.775 120.200 -0.197 0.000 2.072 167 E HA -0.178 4.173 4.350 0.001 0.000 0.191 167 E C 1.902 178.323 176.600 -0.298 0.000 0.985 167 E CA 1.284 57.564 56.400 -0.201 0.000 0.801 167 E CB -0.155 29.458 29.700 -0.146 0.000 0.750 167 E HN 0.511 nan 8.360 nan 0.000 0.452 168 C N 0.567 119.620 119.300 -0.412 0.000 2.401 168 C HA -0.176 4.285 4.460 0.001 0.000 0.276 168 C C 2.610 177.254 174.990 -0.577 0.000 1.233 168 C CA 0.651 59.244 59.018 -0.709 0.000 1.753 168 C CB -1.060 25.979 27.740 -1.167 0.000 2.029 168 C HN 0.477 nan 8.230 nan 0.000 0.478 169 L N 0.402 121.384 121.223 -0.402 0.000 2.056 169 L HA -0.146 4.195 4.340 0.001 0.000 0.207 169 L C 2.359 179.094 176.870 -0.225 0.000 1.078 169 L CA 1.508 56.194 54.840 -0.257 0.000 0.749 169 L CB -0.708 41.227 42.059 -0.207 0.000 0.901 169 L HN 0.314 nan 8.230 nan 0.000 0.433 170 D N 0.035 120.295 120.400 -0.233 0.000 2.097 170 D HA -0.152 4.488 4.640 0.001 0.000 0.195 170 D C 2.386 178.508 176.300 -0.296 0.000 0.989 170 D CA 1.158 55.032 54.000 -0.209 0.000 0.827 170 D CB -0.159 40.539 40.800 -0.172 0.000 0.966 170 D HN 0.219 nan 8.370 nan 0.000 0.456 171 L N 0.825 121.789 121.223 -0.432 0.000 2.046 171 L HA -0.136 4.205 4.340 0.001 0.000 0.208 171 L C 2.475 178.702 176.870 -1.072 0.000 1.077 171 L CA 1.015 55.380 54.840 -0.792 0.000 0.747 171 L CB -0.266 41.250 42.059 -0.904 0.000 0.896 171 L HN 0.014 nan 8.230 nan 0.000 0.432 172 E N 0.426 120.257 120.200 -0.615 0.000 2.118 172 E HA -0.266 4.085 4.350 0.001 0.000 0.195 172 E C 2.106 178.641 176.600 -0.108 0.000 0.992 172 E CA 1.526 57.800 56.400 -0.210 0.000 0.804 172 E CB 0.095 29.882 29.700 0.145 0.000 0.741 172 E HN 0.480 nan 8.360 nan 0.000 0.458 173 A N 1.038 123.770 122.820 -0.146 0.000 1.898 173 A HA -0.195 4.126 4.320 0.001 0.000 0.216 173 A C 2.105 179.650 177.584 -0.065 0.000 1.181 173 A CA 1.629 53.621 52.037 -0.076 0.000 0.620 173 A CB -0.513 18.436 19.000 -0.084 0.000 0.819 173 A HN 0.370 nan 8.150 nan 0.000 0.442 174 E N -0.974 119.135 120.200 -0.152 0.000 2.051 174 E HA -0.222 4.128 4.350 0.001 0.000 0.192 174 E C 1.824 178.464 176.600 0.068 0.000 0.991 174 E CA 1.490 57.840 56.400 -0.084 0.000 0.799 174 E CB -0.209 29.401 29.700 -0.150 0.000 0.748 174 E HN 0.769 nan 8.360 nan 0.000 0.449 175 W N 0.656 121.972 121.300 0.027 0.000 2.355 175 W HA -0.208 4.452 4.660 0.000 0.000 0.309 175 W C 2.705 179.239 176.519 0.024 0.000 1.206 175 W CA 0.677 58.035 57.345 0.021 0.000 1.284 175 W CB -1.794 27.676 29.460 0.016 0.000 1.145 175 W HN 0.326 nan 8.180 nan 0.000 0.502 176 c N 1.409 120.154 118.600 0.242 0.000 2.398 176 c HA -0.216 4.355 4.570 0.001 0.000 0.276 176 c C 2.749 176.904 174.090 0.107 0.000 1.222 176 c CA 1.812 58.230 56.329 0.149 0.000 1.746 176 c CB -1.189 41.384 42.510 0.105 0.000 2.039 176 c HN 0.346 nan 8.230 nan 0.000 0.470 177 K N 0.023 120.475 120.400 0.088 0.000 2.097 177 K HA -0.106 4.214 4.320 0.001 0.000 0.206 177 K C 1.949 178.592 176.600 0.071 0.000 1.049 177 K CA 1.891 58.215 56.287 0.062 0.000 0.933 177 K CB -0.120 32.405 32.500 0.041 0.000 0.717 177 K HN 0.519 nan 8.250 nan 0.000 0.442 178 V N 1.481 121.455 119.914 0.099 0.000 2.343 178 V HA -0.229 3.891 4.120 0.001 0.000 0.247 178 V C 1.242 177.380 176.094 0.074 0.000 1.051 178 V CA 1.978 64.333 62.300 0.092 0.000 1.036 178 V CB -0.589 31.307 31.823 0.122 0.000 0.654 178 V HN 0.406 nan 8.190 nan 0.000 0.451 179 N N 0.150 118.901 118.700 0.085 0.000 2.434 179 N HA 0.055 4.796 4.740 0.001 0.000 0.196 179 N C -0.079 175.464 175.510 0.055 0.000 1.183 179 N CA -0.093 52.996 53.050 0.065 0.000 0.849 179 N CB -0.271 38.260 38.487 0.072 0.000 0.992 179 N HN 0.528 nan 8.380 nan 0.000 0.460 180 N N -0.148 118.584 118.700 0.053 0.000 2.689 180 N HA -0.238 4.502 4.740 0.001 0.000 0.263 180 N C 0.976 176.513 175.510 0.046 0.000 0.987 180 N CA 0.418 53.494 53.050 0.044 0.000 0.782 180 N CB -1.288 37.220 38.487 0.035 0.000 0.903 180 N HN 0.511 nan 8.380 nan 0.000 0.547 181 c N -1.612 117.022 118.600 0.056 0.000 2.481 181 c HA 0.102 4.672 4.570 0.001 0.000 0.275 181 c C 0.577 174.696 174.090 0.050 0.000 1.419 181 c CA -0.542 55.821 56.329 0.057 0.000 1.773 181 c CB -0.684 41.870 42.510 0.073 0.000 1.862 181 c HN 0.446 nan 8.230 nan 0.000 0.530 182 D N 0.812 121.237 120.400 0.042 0.000 2.458 182 D HA 0.372 5.012 4.640 0.001 0.000 0.243 182 D C 0.636 176.956 176.300 0.034 0.000 1.146 182 D CA 1.215 55.236 54.000 0.035 0.000 0.877 182 D CB 0.485 41.302 40.800 0.028 0.000 1.176 182 D HN 0.507 nan 8.370 nan 0.000 0.461 183 Q N -0.379 119.441 119.800 0.034 0.000 2.411 183 Q HA -0.171 4.169 4.340 0.001 0.000 0.176 183 Q C -0.881 175.139 176.000 0.033 0.000 0.587 183 Q CA 0.759 56.581 55.803 0.031 0.000 1.335 183 Q CB -1.209 27.545 28.738 0.027 0.000 1.086 183 Q HN 0.590 nan 8.270 nan 0.000 1.017 184 Q N 0.783 120.607 119.800 0.040 0.000 2.322 184 Q HA 0.354 4.694 4.340 0.001 0.000 0.265 184 Q C -0.659 175.372 176.000 0.052 0.000 0.985 184 Q CA -0.784 55.045 55.803 0.043 0.000 0.849 184 Q CB 1.383 30.149 28.738 0.045 0.000 1.274 184 Q HN 0.032 nan 8.270 nan 0.000 0.449 185 E N 0.808 121.039 120.200 0.050 0.000 2.529 185 E HA -0.050 4.301 4.350 0.001 0.000 0.259 185 E C 0.882 177.530 176.600 0.081 0.000 0.966 185 E CA 1.431 57.868 56.400 0.060 0.000 0.937 185 E CB 0.647 30.380 29.700 0.054 0.000 0.923 185 E HN 0.986 nan 8.360 nan 0.000 0.468 186 G N 2.785 111.643 108.800 0.098 0.000 2.199 186 G HA2 -0.385 3.576 3.960 0.001 0.000 0.254 186 G HA3 -0.385 3.576 3.960 0.001 0.000 0.254 186 G C 1.131 176.128 174.900 0.162 0.000 0.982 186 G CA 0.965 46.150 45.100 0.142 0.000 0.632 186 G HN 0.597 nan 8.290 nan 0.000 0.529 187 T N -1.500 113.123 114.554 0.116 0.000 2.867 187 T HA 0.197 4.547 4.350 0.001 0.000 0.268 187 T C 2.516 177.265 174.700 0.081 0.000 1.057 187 T CA 1.802 63.965 62.100 0.105 0.000 1.136 187 T CB -0.650 68.266 68.868 0.080 0.000 0.874 187 T HN 1.257 nan 8.240 nan 0.000 0.466 188 G N 2.140 110.980 108.800 0.067 0.000 2.476 188 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 188 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 188 G C 1.720 176.627 174.900 0.012 0.000 1.164 188 G CA 0.904 46.021 45.100 0.029 0.000 0.768 188 G HN 0.481 nan 8.290 nan 0.000 0.560 189 N N 0.792 119.564 118.700 0.120 0.000 2.120 189 N HA -0.061 4.680 4.740 0.001 0.000 0.188 189 N C 2.172 177.700 175.510 0.030 0.000 1.024 189 N CA 1.209 54.396 53.050 0.229 0.000 0.852 189 N CB -0.405 38.349 38.487 0.446 0.000 1.003 189 N HN 0.534 nan 8.380 nan 0.000 0.424 190 E N 0.265 120.568 120.200 0.171 0.000 2.085 190 E HA -0.210 4.140 4.350 0.001 0.000 0.194 190 E C 2.014 178.579 176.600 -0.058 0.000 0.994 190 E CA 0.910 57.393 56.400 0.137 0.000 0.801 190 E CB -0.027 29.823 29.700 0.250 0.000 0.743 190 E HN 0.143 nan 8.360 nan 0.000 0.453 191 R N 1.239 121.702 120.500 -0.060 0.000 2.091 191 R HA -0.110 4.230 4.340 0.001 0.000 0.238 191 R C 2.093 178.242 176.300 -0.252 0.000 1.136 191 R CA 1.402 57.440 56.100 -0.104 0.000 0.959 191 R CB -0.102 30.154 30.300 -0.073 0.000 0.856 191 R HN -0.020 nan 8.270 nan 0.000 0.437 192 R N 0.151 120.385 120.500 -0.443 0.000 2.091 192 R HA -0.039 4.302 4.340 0.001 0.000 0.238 192 R C 2.130 178.004 176.300 -0.711 0.000 1.136 192 R CA 1.594 57.242 56.100 -0.754 0.000 0.959 192 R CB -0.989 28.376 30.300 -1.559 0.000 0.856 192 R HN 0.400 nan 8.270 nan 0.000 0.437 193 A N 1.050 123.436 122.820 -0.722 0.000 1.930 193 A HA -0.114 4.206 4.320 0.001 0.000 0.217 193 A C 2.215 179.691 177.584 -0.180 0.000 1.175 193 A CA 0.908 52.587 52.037 -0.596 0.000 0.627 193 A CB -0.473 17.750 19.000 -1.296 0.000 0.815 193 A HN 0.215 nan 8.150 nan 0.000 0.443 194 L N 0.056 121.232 121.223 -0.077 0.000 2.012 194 L HA -0.141 4.199 4.340 0.001 0.000 0.210 194 L C 2.230 179.108 176.870 0.014 0.000 1.073 194 L CA 1.831 56.752 54.840 0.134 0.000 0.748 194 L CB -0.403 41.747 42.059 0.152 0.000 0.891 194 L HN 0.437 nan 8.230 nan 0.000 0.431 195 I N -1.809 118.668 120.570 -0.156 0.000 2.179 195 I HA -0.348 3.823 4.170 0.001 0.000 0.242 195 I C 2.376 178.267 176.117 -0.376 0.000 1.088 195 I CA 1.756 62.839 61.300 -0.362 0.000 1.357 195 I CB -0.480 37.286 38.000 -0.389 0.000 1.051 195 I HN 0.343 nan 8.210 nan 0.000 0.409 196 Y N 1.609 121.738 120.300 -0.285 0.000 2.128 196 Y HA -0.354 4.197 4.550 0.000 0.000 0.284 196 Y C 2.533 178.377 175.900 -0.093 0.000 1.154 196 Y CA 1.781 59.793 58.100 -0.147 0.000 1.149 196 Y CB -0.363 38.019 38.460 -0.131 0.000 0.976 196 Y HN 0.141 nan 8.280 nan 0.000 0.505 197 A N 0.273 123.149 122.820 0.093 0.000 1.883 197 A HA -0.194 4.127 4.320 0.001 0.000 0.217 197 A C 2.299 179.803 177.584 -0.133 0.000 1.186 197 A CA 2.014 54.048 52.037 -0.005 0.000 0.624 197 A CB -1.198 17.836 19.000 0.056 0.000 0.822 197 A HN 0.570 nan 8.150 nan 0.000 0.444 198 L N -1.722 119.413 121.223 -0.147 0.000 2.056 198 L HA -0.184 4.156 4.340 0.001 0.000 0.207 198 L C 2.526 179.363 176.870 -0.055 0.000 1.078 198 L CA 1.511 56.270 54.840 -0.135 0.000 0.749 198 L CB -0.690 41.243 42.059 -0.209 0.000 0.901 198 L HN 0.550 nan 8.230 nan 0.000 0.433 199 H N -0.462 118.512 119.070 -0.160 0.000 2.421 199 H HA -0.055 4.502 4.556 0.000 0.000 0.298 199 H C 0.825 176.040 175.328 -0.188 0.000 1.087 199 H CA 0.804 56.744 56.048 -0.180 0.000 1.330 199 H CB 0.277 29.911 29.762 -0.214 0.000 1.388 199 H HN 0.328 nan 8.280 nan 0.000 0.526 200 N N 0.135 118.763 118.700 -0.121 0.000 2.389 200 N HA -0.021 4.720 4.740 0.001 0.000 0.260 200 N C 0.428 175.915 175.510 -0.038 0.000 1.191 200 N CA -0.066 52.892 53.050 -0.152 0.000 0.885 200 N CB 0.277 38.521 38.487 -0.405 0.000 1.162 200 N HN 0.211 nan 8.380 nan 0.000 0.512 201 F N 2.321 122.180 119.950 -0.151 0.000 2.095 201 F HA -0.163 4.364 4.527 0.001 0.000 0.298 201 F C 2.216 177.982 175.800 -0.058 0.000 1.104 201 F CA 1.674 59.582 58.000 -0.153 0.000 1.232 201 F CB 0.449 39.339 39.000 -0.184 0.000 0.987 201 F HN -0.010 nan 8.300 nan 0.000 0.475 202 E N 0.298 120.593 120.200 0.158 0.000 2.072 202 E HA -0.137 4.213 4.350 0.001 0.000 0.191 202 E C 2.412 179.039 176.600 0.046 0.000 0.985 202 E CA 1.095 57.552 56.400 0.095 0.000 0.801 202 E CB -0.934 28.835 29.700 0.115 0.000 0.750 202 E HN 0.449 nan 8.360 nan 0.000 0.452 203 A N 1.160 124.011 122.820 0.052 0.000 1.940 203 A HA -0.154 4.166 4.320 0.001 0.000 0.219 203 A C 2.358 180.028 177.584 0.144 0.000 1.176 203 A CA 1.172 53.258 52.037 0.082 0.000 0.631 203 A CB -0.683 18.363 19.000 0.076 0.000 0.814 203 A HN 0.192 nan 8.150 nan 0.000 0.446 204 L N -1.790 119.501 121.223 0.114 0.000 2.156 204 L HA 0.093 4.434 4.340 0.001 0.000 0.208 204 L C 1.807 178.781 176.870 0.173 0.000 1.095 204 L CA 0.801 55.772 54.840 0.218 0.000 0.770 204 L CB -0.323 41.775 42.059 0.066 0.000 0.914 204 L HN 0.622 nan 8.230 nan 0.000 0.439 205 G N 0.042 108.848 108.800 0.010 0.000 2.130 205 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 205 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 205 G C 0.110 174.947 174.900 -0.104 0.000 0.999 205 G CA -0.402 44.691 45.100 -0.010 0.000 0.686 205 G HN 0.147 nan 8.290 nan 0.000 0.515 206 L N 0.465 121.475 121.223 -0.355 0.000 2.452 206 L HA 0.640 4.980 4.340 0.001 0.000 0.267 206 L C 1.046 177.662 176.870 -0.423 0.000 1.188 206 L CA 0.582 55.080 54.840 -0.569 0.000 0.821 206 L CB 1.308 42.572 42.059 -1.325 0.000 1.102 206 L HN 0.294 nan 8.230 nan 0.000 0.470 207 T N 0.510 115.098 114.554 0.057 0.000 2.916 207 T HA 0.846 5.196 4.350 0.001 0.000 0.292 207 T C -0.450 174.619 174.700 0.614 0.000 1.055 207 T CA -0.022 62.346 62.100 0.446 0.000 1.009 207 T CB 1.942 71.123 68.868 0.522 0.000 1.118 207 T HN 0.848 nan 8.240 nan 0.000 0.497 208 G N -0.142 108.970 108.800 0.520 0.000 2.488 208 G HA2 0.657 4.617 3.960 0.001 0.000 0.301 208 G HA3 0.657 4.617 3.960 0.001 0.000 0.301 208 G C -0.732 174.153 174.900 -0.025 0.000 1.339 208 G CA -0.198 44.914 45.100 0.021 0.000 0.803 208 G HN 1.104 nan 8.290 nan 0.000 0.482 209 G N -1.264 107.438 108.800 -0.163 0.000 2.690 209 G HA2 0.690 4.650 3.960 0.001 0.000 0.293 209 G HA3 0.690 4.650 3.960 0.001 0.000 0.293 209 G C -1.588 173.229 174.900 -0.138 0.000 1.399 209 G CA -0.656 44.334 45.100 -0.183 0.000 0.890 209 G HN 0.697 nan 8.290 nan 0.000 0.485 210 I N 0.253 120.633 120.570 -0.317 0.000 2.619 210 I HA 0.367 4.538 4.170 0.001 0.000 0.292 210 I C -1.192 174.812 176.117 -0.190 0.000 1.100 210 I CA -0.816 60.378 61.300 -0.176 0.000 1.043 210 I CB 2.441 40.309 38.000 -0.220 0.000 1.239 210 I HN 0.287 nan 8.210 nan 0.000 0.420 211 L N 6.446 127.610 121.223 -0.097 0.000 2.307 211 L HA 0.504 4.845 4.340 0.001 0.000 0.284 211 L C -0.717 176.070 176.870 -0.138 0.000 1.023 211 L CA 0.016 54.884 54.840 0.047 0.000 0.810 211 L CB 0.673 42.775 42.059 0.072 0.000 1.231 211 L HN 0.464 nan 8.230 nan 0.000 0.423 212 H N 4.221 123.414 119.070 0.204 0.000 2.495 212 H HA 0.671 5.227 4.556 0.001 0.000 0.348 212 H C -1.210 174.227 175.328 0.181 0.000 1.113 212 H CA -0.892 55.248 56.048 0.154 0.000 1.195 212 H CB 2.218 32.047 29.762 0.111 0.000 1.521 212 H HN 0.323 nan 8.280 nan 0.000 0.509 213 V N 3.083 123.113 119.914 0.194 0.000 2.623 213 V HA 0.057 4.177 4.120 0.001 0.000 0.304 213 V C -0.071 176.065 176.094 0.071 0.000 1.054 213 V CA -1.053 61.298 62.300 0.085 0.000 0.882 213 V CB 1.606 33.308 31.823 -0.201 0.000 1.002 213 V HN 0.914 nan 8.190 nan 0.000 0.424 214 N N 3.786 122.543 118.700 0.094 0.000 2.714 214 N HA -0.217 4.524 4.740 0.001 0.000 0.252 214 N C 1.159 176.716 175.510 0.079 0.000 1.014 214 N CA 1.460 54.560 53.050 0.083 0.000 0.735 214 N CB -0.971 37.561 38.487 0.075 0.000 0.924 214 N HN 1.640 nan 8.380 nan 0.000 0.540 215 G N -1.089 107.766 108.800 0.092 0.000 2.189 215 G HA2 -0.380 3.580 3.960 0.001 0.000 0.267 215 G HA3 -0.380 3.580 3.960 0.001 0.000 0.267 215 G C 0.024 174.992 174.900 0.114 0.000 0.975 215 G CA 1.240 46.389 45.100 0.082 0.000 0.644 215 G HN 0.884 nan 8.290 nan 0.000 0.537 216 K N -0.346 120.138 120.400 0.140 0.000 2.318 216 K HA 0.776 5.097 4.320 0.001 0.000 0.249 216 K C 0.284 176.990 176.600 0.178 0.000 0.942 216 K CA -1.370 55.006 56.287 0.149 0.000 0.808 216 K CB 2.488 35.055 32.500 0.112 0.000 1.189 216 K HN 0.440 nan 8.250 nan 0.000 0.428 217 I N 3.147 123.809 120.570 0.153 0.000 2.618 217 I HA -0.054 4.117 4.170 0.001 0.000 0.284 217 I C 0.293 176.548 176.117 0.229 0.000 1.146 217 I CA -0.229 61.105 61.300 0.057 0.000 1.425 217 I CB 0.898 38.894 38.000 -0.007 0.000 1.383 217 I HN 0.714 nan 8.210 nan 0.000 0.562 218 V N 4.086 124.084 119.914 0.141 0.000 3.432 218 V HA 0.717 4.838 4.120 0.001 0.000 0.298 218 V C 0.341 176.313 176.094 -0.203 0.000 1.464 218 V CA 0.548 62.878 62.300 0.050 0.000 1.046 218 V CB -0.417 31.343 31.823 -0.105 0.000 0.887 218 V HN 0.919 nan 8.190 nan 0.000 0.441 219 A N 0.922 123.756 122.820 0.023 0.000 2.605 219 A HA 0.867 5.188 4.320 0.001 0.000 0.294 219 A C -1.295 176.399 177.584 0.183 0.000 1.062 219 A CA -0.343 51.638 52.037 -0.094 0.000 0.682 219 A CB 1.530 20.335 19.000 -0.324 0.000 1.278 219 A HN 1.338 nan 8.150 nan 0.000 0.410 220 F N -1.203 118.785 119.950 0.063 0.000 2.662 220 F HA 0.935 5.463 4.527 0.000 0.000 0.312 220 F C -0.593 175.199 175.800 -0.013 0.000 1.113 220 F CA -0.442 57.568 58.000 0.016 0.000 0.951 220 F CB 1.593 40.615 39.000 0.036 0.000 1.344 220 F HN 0.825 nan 8.300 nan 0.000 0.462 221 T N 1.821 116.446 114.554 0.118 0.000 2.932 221 T HA 0.742 5.092 4.350 0.001 0.000 0.318 221 T C -1.932 172.726 174.700 -0.070 0.000 1.265 221 T CA -0.540 61.486 62.100 -0.122 0.000 1.036 221 T CB 1.243 70.003 68.868 -0.181 0.000 1.209 221 T HN 1.188 nan 8.240 nan 0.000 0.484 222 F N 0.419 120.344 119.950 -0.043 0.000 2.713 222 F HA 0.942 5.469 4.527 0.000 0.000 0.311 222 F C -0.254 175.589 175.800 0.071 0.000 1.141 222 F CA -0.384 57.617 58.000 0.003 0.000 0.939 222 F CB 1.030 40.243 39.000 0.355 0.000 1.325 222 F HN 0.956 nan 8.300 nan 0.000 0.453 223 G N 0.471 109.530 108.800 0.433 0.000 2.340 223 G HA2 0.650 4.611 3.960 0.001 0.000 0.299 223 G HA3 0.650 4.611 3.960 0.001 0.000 0.299 223 G C -1.902 172.819 174.900 -0.299 0.000 1.291 223 G CA -0.505 44.491 45.100 -0.174 0.000 0.841 223 G HN 1.541 nan 8.290 nan 0.000 0.500 224 M N -2.286 116.713 119.600 -1.002 0.000 2.833 224 M HA 0.643 5.123 4.480 0.001 0.000 0.270 224 M C -3.287 172.251 176.300 -1.270 0.000 1.209 224 M CA -1.642 53.068 55.300 -0.983 0.000 0.826 224 M CB 1.795 34.238 32.600 -0.262 0.000 1.657 224 M HN 0.300 nan 8.290 nan 0.000 0.492 225 P HA 0.260 nan 4.420 nan 0.000 0.269 225 P C -0.361 176.808 177.300 -0.217 0.000 1.209 225 P CA 0.058 62.805 63.100 -0.588 0.000 0.776 225 P CB 0.663 32.210 31.700 -0.255 0.000 0.876 226 I N 0.538 121.048 120.570 -0.101 0.000 2.947 226 I HA 0.067 4.237 4.170 0.001 0.000 0.263 226 I C 1.151 177.328 176.117 0.100 0.000 1.130 226 I CA 0.803 62.124 61.300 0.035 0.000 1.448 226 I CB -0.038 37.995 38.000 0.054 0.000 1.222 226 I HN 0.473 nan 8.210 nan 0.000 0.453 227 N N -0.753 118.024 118.700 0.128 0.000 3.278 227 N HA 0.027 4.767 4.740 0.001 0.000 0.307 227 N C 0.790 176.451 175.510 0.252 0.000 1.551 227 N CA -0.410 52.751 53.050 0.185 0.000 0.794 227 N CB 0.016 38.602 38.487 0.166 0.000 1.770 227 N HN 0.089 nan 8.380 nan 0.000 0.612 228 H N -0.965 118.242 119.070 0.229 0.000 2.489 228 H HA -0.015 4.541 4.556 0.001 0.000 0.293 228 H C 0.101 175.550 175.328 0.203 0.000 1.066 228 H CA 1.805 57.976 56.048 0.205 0.000 1.305 228 H CB 0.153 29.977 29.762 0.103 0.000 1.386 228 H HN 0.859 nan 8.280 nan 0.000 0.551 229 E N 0.450 120.508 120.200 -0.236 0.000 2.714 229 E HA 0.205 4.556 4.350 0.001 0.000 0.219 229 E C -0.594 176.165 176.600 0.264 0.000 0.979 229 E CA -0.435 55.934 56.400 -0.050 0.000 1.092 229 E CB 0.754 30.321 29.700 -0.222 0.000 1.049 229 E HN 0.105 nan 8.360 nan 0.000 0.487 230 T N 1.120 115.889 114.554 0.358 0.000 2.881 230 T HA 0.369 4.719 4.350 0.001 0.000 0.291 230 T C -1.563 173.252 174.700 0.192 0.000 0.990 230 T CA -0.515 61.777 62.100 0.320 0.000 0.976 230 T CB 0.988 69.982 68.868 0.210 0.000 0.970 230 T HN 0.171 nan 8.240 nan 0.000 0.438 231 F N 2.251 122.189 119.950 -0.019 0.000 2.421 231 F HA 0.657 5.184 4.527 0.000 0.000 0.337 231 F C 0.614 176.389 175.800 -0.041 0.000 1.105 231 F CA -0.266 57.595 58.000 -0.231 0.000 1.049 231 F CB 1.098 39.888 39.000 -0.350 0.000 1.139 231 F HN 0.661 nan 8.300 nan 0.000 0.479 232 G N 4.720 113.343 108.800 -0.295 0.000 2.335 232 G HA2 0.510 4.470 3.960 0.001 0.000 0.316 232 G HA3 0.510 4.470 3.960 0.001 0.000 0.316 232 G C -1.600 173.235 174.900 -0.108 0.000 1.129 232 G CA -0.552 44.540 45.100 -0.013 0.000 0.899 232 G HN 0.546 nan 8.290 nan 0.000 0.448 233 V N 3.339 123.359 119.914 0.176 0.000 2.348 233 V HA 0.196 4.316 4.120 0.001 0.000 0.270 233 V C 0.627 176.814 176.094 0.157 0.000 1.037 233 V CA -0.234 62.179 62.300 0.188 0.000 0.872 233 V CB 0.306 32.288 31.823 0.265 0.000 1.002 233 V HN 0.958 nan 8.190 nan 0.000 0.464 234 H N 2.690 121.801 119.070 0.068 0.000 2.486 234 H HA 0.307 4.864 4.556 0.001 0.000 0.287 234 H C 0.100 175.350 175.328 -0.130 0.000 1.010 234 H CA 0.183 56.242 56.048 0.018 0.000 1.324 234 H CB 0.942 30.787 29.762 0.138 0.000 1.446 234 H HN 0.426 nan 8.280 nan 0.000 0.537 235 V N 0.725 120.471 119.914 -0.281 0.000 2.888 235 V HA 0.224 4.345 4.120 0.001 0.000 0.309 235 V C -0.875 175.012 176.094 -0.346 0.000 1.114 235 V CA -0.879 61.174 62.300 -0.411 0.000 0.940 235 V CB 2.813 34.114 31.823 -0.870 0.000 1.021 235 V HN 0.240 nan 8.190 nan 0.000 0.426 236 E N 3.502 123.567 120.200 -0.224 0.000 2.317 236 E HA 0.470 4.820 4.350 0.001 0.000 0.270 236 E C -1.563 174.969 176.600 -0.113 0.000 0.899 236 E CA -0.715 55.583 56.400 -0.170 0.000 0.814 236 E CB 1.313 31.000 29.700 -0.021 0.000 1.296 236 E HN 0.459 nan 8.360 nan 0.000 0.404 237 K N 1.609 121.782 120.400 -0.378 0.000 2.371 237 K HA 0.829 5.149 4.320 0.001 0.000 0.251 237 K C -1.162 175.122 176.600 -0.526 0.000 0.934 237 K CA -0.820 55.283 56.287 -0.305 0.000 0.798 237 K CB 2.094 34.342 32.500 -0.419 0.000 1.204 237 K HN 0.506 nan 8.250 nan 0.000 0.427 238 A N 1.109 123.456 122.820 -0.787 0.000 2.587 238 A HA 0.336 4.656 4.320 0.001 0.000 0.293 238 A C -1.309 175.285 177.584 -1.650 0.000 1.087 238 A CA -0.673 50.550 52.037 -1.357 0.000 0.692 238 A CB 1.250 19.309 19.000 -1.569 0.000 1.291 238 A HN 0.614 nan 8.150 nan 0.000 0.407 239 D N 1.792 121.001 120.400 -1.984 0.000 2.363 239 D HA 0.134 4.775 4.640 0.001 0.000 0.263 239 D C 1.618 177.511 176.300 -0.678 0.000 1.258 239 D CA 0.883 54.026 54.000 -1.429 0.000 0.907 239 D CB 0.803 41.102 40.800 -0.835 0.000 1.107 239 D HN 0.566 nan 8.370 nan 0.000 0.495 240 T N 0.006 114.300 114.554 -0.434 0.000 3.025 240 T HA -0.175 4.176 4.350 0.001 0.000 0.270 240 T C 1.734 176.365 174.700 -0.115 0.000 1.126 240 T CA 1.029 63.020 62.100 -0.183 0.000 1.105 240 T CB -0.263 68.568 68.868 -0.062 0.000 0.884 240 T HN 0.318 nan 8.240 nan 0.000 0.522 241 S N 0.969 116.593 115.700 -0.126 0.000 2.555 241 S HA 0.162 4.632 4.470 0.001 0.000 0.230 241 S C 0.759 175.337 174.600 -0.036 0.000 0.978 241 S CA -0.296 57.872 58.200 -0.054 0.000 0.934 241 S CB -0.508 62.676 63.200 -0.027 0.000 0.766 241 S HN 0.469 nan 8.310 nan 0.000 0.533 242 I N 3.257 123.772 120.570 -0.092 0.000 2.347 242 I HA 0.324 4.494 4.170 0.001 0.000 0.283 242 I C -0.128 176.021 176.117 0.053 0.000 1.058 242 I CA -0.809 60.460 61.300 -0.051 0.000 1.202 242 I CB 0.278 38.157 38.000 -0.202 0.000 1.386 242 I HN 0.093 nan 8.210 nan 0.000 0.475 243 D N 5.003 125.496 120.400 0.155 0.000 2.531 243 D HA 0.165 4.806 4.640 0.001 0.000 0.239 243 D C 1.370 177.839 176.300 0.281 0.000 1.144 243 D CA 1.665 55.758 54.000 0.154 0.000 0.869 243 D CB 0.843 41.715 40.800 0.121 0.000 1.160 243 D HN 0.909 nan 8.370 nan 0.000 0.484 244 G N 2.752 111.650 108.800 0.165 0.000 2.176 244 G HA2 -0.326 3.635 3.960 0.001 0.000 0.253 244 G HA3 -0.326 3.635 3.960 0.001 0.000 0.253 244 G C 1.169 176.046 174.900 -0.039 0.000 0.979 244 G CA 0.747 45.949 45.100 0.169 0.000 0.641 244 G HN 0.815 nan 8.290 nan 0.000 0.530 245 A N -0.436 122.348 122.820 -0.060 0.000 1.933 245 A HA 0.176 4.496 4.320 0.001 0.000 0.218 245 A C 1.916 179.273 177.584 -0.377 0.000 1.175 245 A CA 2.195 54.030 52.037 -0.336 0.000 0.628 245 A CB -0.479 18.330 19.000 -0.320 0.000 0.814 245 A HN 0.702 nan 8.150 nan 0.000 0.444 246 Y N -0.108 120.079 120.300 -0.188 0.000 2.145 246 Y HA -0.110 4.440 4.550 0.000 0.000 0.286 246 Y C 2.944 178.784 175.900 -0.100 0.000 1.145 246 Y CA 1.051 59.065 58.100 -0.144 0.000 1.148 246 Y CB -0.655 37.745 38.460 -0.100 0.000 0.981 246 Y HN 0.322 nan 8.280 nan 0.000 0.507 247 A N -0.645 122.233 122.820 0.096 0.000 1.902 247 A HA -0.229 4.091 4.320 0.001 0.000 0.217 247 A C 2.220 179.787 177.584 -0.029 0.000 1.181 247 A CA 1.970 54.081 52.037 0.123 0.000 0.623 247 A CB -0.736 18.359 19.000 0.157 0.000 0.818 247 A HN 0.429 nan 8.150 nan 0.000 0.443 248 M N -0.300 119.122 119.600 -0.297 0.000 2.099 248 M HA 0.044 4.525 4.480 0.001 0.000 0.262 248 M C 1.886 178.066 176.300 -0.201 0.000 1.067 248 M CA 1.502 56.533 55.300 -0.449 0.000 1.124 248 M CB -0.530 31.316 32.600 -1.257 0.000 1.353 248 M HN 0.417 nan 8.290 nan 0.000 0.410 249 I N -0.079 120.387 120.570 -0.174 0.000 2.394 249 I HA -0.292 3.878 4.170 0.001 0.000 0.251 249 I C 2.165 178.317 176.117 0.058 0.000 1.136 249 I CA 1.064 62.364 61.300 -0.000 0.000 1.425 249 I CB -0.442 37.563 38.000 0.008 0.000 1.079 249 I HN 0.444 nan 8.210 nan 0.000 0.425 250 N N 0.843 119.560 118.700 0.028 0.000 2.036 250 N HA -0.338 4.403 4.740 0.001 0.000 0.195 250 N C 1.991 177.506 175.510 0.008 0.000 1.037 250 N CA 2.240 55.295 53.050 0.008 0.000 0.855 250 N CB -0.598 37.843 38.487 -0.077 0.000 1.033 250 N HN 0.511 nan 8.380 nan 0.000 0.423 251 Y N 1.650 121.895 120.300 -0.093 0.000 2.145 251 Y HA -0.099 4.451 4.550 0.001 0.000 0.286 251 Y C 2.385 178.193 175.900 -0.154 0.000 1.145 251 Y CA 1.782 59.817 58.100 -0.108 0.000 1.148 251 Y CB -0.325 38.086 38.460 -0.082 0.000 0.981 251 Y HN 0.093 nan 8.280 nan 0.000 0.507 252 E N -0.411 119.696 120.200 -0.156 0.000 2.051 252 E HA -0.228 4.122 4.350 0.001 0.000 0.192 252 E C 2.122 178.430 176.600 -0.486 0.000 0.991 252 E CA 1.437 57.548 56.400 -0.481 0.000 0.799 252 E CB -0.763 28.477 29.700 -0.766 0.000 0.748 252 E HN 0.520 nan 8.360 nan 0.000 0.449 253 F N 1.565 121.295 119.950 -0.367 0.000 2.186 253 F HA -0.085 4.442 4.527 0.001 0.000 0.299 253 F C 2.265 177.934 175.800 -0.218 0.000 1.090 253 F CA 1.082 58.998 58.000 -0.140 0.000 1.307 253 F CB -0.557 38.477 39.000 0.057 0.000 1.019 253 F HN -0.053 nan 8.300 nan 0.000 0.489 254 A N 0.335 122.950 122.820 -0.343 0.000 1.940 254 A HA -0.248 4.072 4.320 0.001 0.000 0.219 254 A C 2.110 179.411 177.584 -0.472 0.000 1.176 254 A CA 1.945 53.712 52.037 -0.449 0.000 0.631 254 A CB -0.965 17.835 19.000 -0.333 0.000 0.814 254 A HN 0.520 nan 8.150 nan 0.000 0.446 255 N N -0.765 117.652 118.700 -0.472 0.000 2.459 255 N HA -0.070 4.670 4.740 0.001 0.000 0.181 255 N C 1.309 176.640 175.510 -0.298 0.000 1.046 255 N CA 0.556 53.367 53.050 -0.397 0.000 0.904 255 N CB -0.083 38.132 38.487 -0.452 0.000 0.964 255 N HN 0.344 nan 8.380 nan 0.000 0.444 256 R N 0.430 120.738 120.500 -0.320 0.000 2.280 256 R HA 0.239 4.580 4.340 0.001 0.000 0.195 256 R C 0.603 176.688 176.300 -0.359 0.000 0.935 256 R CA -0.213 55.758 56.100 -0.214 0.000 1.033 256 R CB 0.010 30.316 30.300 0.010 0.000 0.964 256 R HN 0.191 nan 8.270 nan 0.000 0.489 257 I N 3.976 124.170 120.570 -0.625 0.000 2.598 257 I HA 0.032 4.203 4.170 0.001 0.000 0.284 257 I C -1.949 173.991 176.117 -0.296 0.000 1.140 257 I CA -1.667 59.191 61.300 -0.737 0.000 1.420 257 I CB 0.452 37.850 38.000 -1.003 0.000 1.387 257 I HN -0.271 nan 8.210 nan 0.000 0.553 258 P HA -0.069 nan 4.420 nan 0.000 0.265 258 P C 0.443 177.721 177.300 -0.037 0.000 1.187 258 P CA -0.039 63.068 63.100 0.011 0.000 0.766 258 P CB 0.398 32.183 31.700 0.142 0.000 0.820 259 E N 3.474 123.615 120.200 -0.098 0.000 2.338 259 E HA -0.239 4.111 4.350 0.001 0.000 0.197 259 E C 1.206 177.707 176.600 -0.166 0.000 1.007 259 E CA 0.563 56.893 56.400 -0.118 0.000 0.849 259 E CB -0.400 29.238 29.700 -0.102 0.000 0.774 259 E HN 0.492 nan 8.360 nan 0.000 0.506 260 Q N 0.841 120.477 119.800 -0.274 0.000 2.291 260 Q HA -0.168 4.173 4.340 0.001 0.000 0.206 260 Q C 0.021 175.771 176.000 -0.417 0.000 0.976 260 Q CA 0.873 56.454 55.803 -0.369 0.000 0.875 260 Q CB -0.732 27.732 28.738 -0.457 0.000 0.927 260 Q HN 0.447 nan 8.270 nan 0.000 0.450 261 Y N 1.763 122.047 120.300 -0.028 0.000 2.632 261 Y HA 0.125 4.675 4.550 0.001 0.000 0.336 261 Y C 1.438 177.281 175.900 -0.093 0.000 1.237 261 Y CA -0.777 57.319 58.100 -0.006 0.000 1.595 261 Y CB 0.097 38.608 38.460 0.085 0.000 1.508 261 Y HN -0.014 nan 8.280 nan 0.000 0.480 262 I N 0.855 121.355 120.570 -0.117 0.000 2.493 262 I HA -0.233 3.937 4.170 0.001 0.000 0.254 262 I C 0.192 176.061 176.117 -0.414 0.000 1.160 262 I CA 0.883 61.974 61.300 -0.349 0.000 1.445 262 I CB -0.785 36.874 38.000 -0.569 0.000 1.086 262 I HN 0.305 nan 8.210 nan 0.000 0.433 263 Y N 0.167 120.536 120.300 0.114 0.000 2.446 263 Y HA 0.589 5.139 4.550 0.001 0.000 0.338 263 Y C 0.278 176.278 175.900 0.167 0.000 1.055 263 Y CA -1.063 57.111 58.100 0.124 0.000 1.101 263 Y CB 1.483 39.999 38.460 0.094 0.000 1.221 263 Y HN -0.213 nan 8.280 nan 0.000 0.460 264 I N 2.948 123.733 120.570 0.357 0.000 2.389 264 I HA 0.245 4.415 4.170 0.001 0.000 0.288 264 I C -0.640 175.689 176.117 0.354 0.000 0.999 264 I CA -0.824 60.664 61.300 0.313 0.000 1.129 264 I CB 1.467 39.597 38.000 0.216 0.000 1.288 264 I HN 0.560 nan 8.210 nan 0.000 0.444 265 N N 6.414 125.286 118.700 0.286 0.000 2.457 265 N HA 0.289 5.030 4.740 0.001 0.000 0.250 265 N C -0.027 175.647 175.510 0.273 0.000 0.982 265 N CA -0.339 52.861 53.050 0.250 0.000 0.941 265 N CB 1.058 39.646 38.487 0.167 0.000 1.120 265 N HN 0.526 nan 8.380 nan 0.000 0.505 266 R N 2.848 123.551 120.500 0.339 0.000 2.552 266 R HA 0.181 4.521 4.340 0.001 0.000 0.314 266 R C -0.232 176.202 176.300 0.224 0.000 1.041 266 R CA -0.294 55.965 56.100 0.265 0.000 1.076 266 R CB 0.119 30.560 30.300 0.235 0.000 1.290 266 R HN 0.697 nan 8.270 nan 0.000 0.563 267 E N -0.063 120.269 120.200 0.220 0.000 4.179 267 E HA -0.231 4.120 4.350 0.001 0.000 0.198 267 E C -0.821 175.915 176.600 0.227 0.000 1.422 267 E CA 0.945 57.446 56.400 0.167 0.000 2.251 267 E CB -0.527 29.244 29.700 0.118 0.000 2.090 267 E HN 0.196 nan 8.360 nan 0.000 0.508 268 E N 0.681 120.978 120.200 0.161 0.000 2.243 268 E HA 0.280 4.631 4.350 0.001 0.000 0.260 268 E C 0.151 176.840 176.600 0.148 0.000 0.985 268 E CA 0.130 56.649 56.400 0.198 0.000 0.858 268 E CB 0.596 30.377 29.700 0.134 0.000 1.210 268 E HN 0.570 nan 8.360 nan 0.000 0.411 269 D N 0.612 121.117 120.400 0.176 0.000 2.360 269 D HA 0.022 4.662 4.640 0.001 0.000 0.210 269 D C 0.548 176.851 176.300 0.005 0.000 1.047 269 D CA -0.017 54.019 54.000 0.060 0.000 0.854 269 D CB -0.180 40.675 40.800 0.092 0.000 0.936 269 D HN 0.449 nan 8.370 nan 0.000 0.514 270 L N -0.930 120.284 121.223 -0.015 0.000 4.367 270 L HA -0.241 4.099 4.340 0.001 0.000 0.424 270 L C 1.386 178.181 176.870 -0.126 0.000 1.152 270 L CA 0.286 55.083 54.840 -0.071 0.000 0.974 270 L CB -2.199 39.864 42.059 0.007 0.000 2.012 270 L HN 0.421 nan 8.230 nan 0.000 0.922 271 G N -0.214 108.513 108.800 -0.122 0.000 2.155 271 G HA2 -0.316 3.644 3.960 0.001 0.000 0.257 271 G HA3 -0.316 3.644 3.960 0.001 0.000 0.257 271 G C 0.167 175.031 174.900 -0.060 0.000 0.983 271 G CA 0.399 45.436 45.100 -0.106 0.000 0.676 271 G HN 0.472 nan 8.290 nan 0.000 0.528 272 I N 0.898 121.442 120.570 -0.043 0.000 2.379 272 I HA 0.169 4.340 4.170 0.001 0.000 0.290 272 I C 1.610 177.708 176.117 -0.031 0.000 1.063 272 I CA -0.025 61.255 61.300 -0.033 0.000 1.351 272 I CB 1.185 39.167 38.000 -0.029 0.000 1.410 272 I HN 0.330 nan 8.210 nan 0.000 0.505 273 E N 4.977 125.160 120.200 -0.028 0.000 2.065 273 E HA -0.246 4.104 4.350 0.001 0.000 0.201 273 E C 2.026 178.608 176.600 -0.030 0.000 1.016 273 E CA 1.921 58.307 56.400 -0.024 0.000 0.818 273 E CB -0.001 29.686 29.700 -0.022 0.000 0.749 273 E HN 0.935 nan 8.360 nan 0.000 0.453 274 G N 0.730 109.507 108.800 -0.037 0.000 2.408 274 G HA2 -0.226 3.734 3.960 0.001 0.000 0.217 274 G HA3 -0.226 3.734 3.960 0.001 0.000 0.217 274 G C 1.464 176.322 174.900 -0.069 0.000 1.150 274 G CA 0.663 45.733 45.100 -0.049 0.000 0.776 274 G HN 0.267 nan 8.290 nan 0.000 0.542 275 L N 0.679 121.859 121.223 -0.072 0.000 2.072 275 L HA 0.170 4.510 4.340 0.001 0.000 0.205 275 L C 2.736 179.536 176.870 -0.116 0.000 1.079 275 L CA 1.869 56.649 54.840 -0.101 0.000 0.752 275 L CB -0.701 41.307 42.059 -0.085 0.000 0.906 275 L HN 0.270 nan 8.230 nan 0.000 0.436 276 R N -0.384 120.078 120.500 -0.063 0.000 2.083 276 R HA -0.196 4.144 4.340 0.001 0.000 0.237 276 R C 2.291 178.576 176.300 -0.026 0.000 1.137 276 R CA 1.785 57.874 56.100 -0.018 0.000 0.951 276 R CB -0.146 30.179 30.300 0.040 0.000 0.851 276 R HN 0.311 nan 8.270 nan 0.000 0.434 277 K N -0.182 120.202 120.400 -0.027 0.000 2.032 277 K HA -0.138 4.183 4.320 0.001 0.000 0.209 277 K C 2.140 178.721 176.600 -0.031 0.000 1.048 277 K CA 1.498 57.773 56.287 -0.021 0.000 0.927 277 K CB -0.202 32.282 32.500 -0.027 0.000 0.712 277 K HN 0.289 nan 8.250 nan 0.000 0.441 278 A N 1.957 124.741 122.820 -0.060 0.000 1.877 278 A HA -0.190 4.130 4.320 0.001 0.000 0.216 278 A C 1.922 179.510 177.584 0.008 0.000 1.186 278 A CA 1.537 53.549 52.037 -0.042 0.000 0.620 278 A CB -0.282 18.664 19.000 -0.091 0.000 0.822 278 A HN 0.196 nan 8.150 nan 0.000 0.443 279 K N -0.433 119.883 120.400 -0.140 0.000 2.097 279 K HA 0.022 4.343 4.320 0.001 0.000 0.205 279 K C 1.799 178.423 176.600 0.041 0.000 1.050 279 K CA 1.138 57.279 56.287 -0.243 0.000 0.938 279 K CB -0.348 31.487 32.500 -1.108 0.000 0.718 279 K HN 0.454 nan 8.250 nan 0.000 0.442 280 L N 1.363 122.626 121.223 0.068 0.000 2.201 280 L HA -0.136 4.205 4.340 0.001 0.000 0.212 280 L C 2.561 179.523 176.870 0.153 0.000 1.105 280 L CA 1.019 55.988 54.840 0.214 0.000 0.775 280 L CB -0.498 41.660 42.059 0.164 0.000 0.913 280 L HN 0.245 nan 8.230 nan 0.000 0.440 281 S N -1.169 114.578 115.700 0.079 0.000 2.447 281 S HA -0.190 4.281 4.470 0.001 0.000 0.233 281 S C 1.574 176.119 174.600 -0.092 0.000 1.006 281 S CA 0.746 58.922 58.200 -0.041 0.000 0.957 281 S CB -0.510 62.627 63.200 -0.106 0.000 0.773 281 S HN 0.429 nan 8.310 nan 0.000 0.507 282 Y N 2.273 122.661 120.300 0.147 0.000 2.471 282 Y HA 0.309 4.859 4.550 0.000 0.000 0.286 282 Y C 0.482 176.663 175.900 0.470 0.000 1.188 282 Y CA -0.045 58.206 58.100 0.252 0.000 1.286 282 Y CB -0.256 38.210 38.460 0.010 0.000 1.072 282 Y HN 0.246 nan 8.280 nan 0.000 0.517 283 Q N -0.841 119.198 119.800 0.399 0.000 2.454 283 Q HA -0.151 4.190 4.340 0.001 0.000 0.307 283 Q C -2.682 173.541 176.000 0.371 0.000 1.430 283 Q CA 0.184 56.129 55.803 0.238 0.000 0.786 283 Q CB -1.813 26.878 28.738 -0.079 0.000 1.115 283 Q HN 0.325 nan 8.270 nan 0.000 0.389 284 P HA 0.014 nan 4.420 nan 0.000 0.268 284 P C 1.260 178.538 177.300 -0.036 0.000 1.205 284 P CA 0.268 63.245 63.100 -0.205 0.000 0.771 284 P CB 0.771 32.270 31.700 -0.335 0.000 0.858 285 V N 0.292 120.195 119.914 -0.018 0.000 2.719 285 V HA 0.073 4.194 4.120 0.001 0.000 0.252 285 V C 0.664 176.727 176.094 -0.053 0.000 1.065 285 V CA 1.356 63.675 62.300 0.031 0.000 1.086 285 V CB -0.983 30.917 31.823 0.128 0.000 0.700 285 V HN 0.520 nan 8.190 nan 0.000 0.467 286 T N 1.047 115.517 114.554 -0.139 0.000 2.952 286 T HA 0.657 5.007 4.350 0.001 0.000 0.305 286 T C -0.752 173.797 174.700 -0.251 0.000 1.064 286 T CA -0.195 61.801 62.100 -0.174 0.000 1.008 286 T CB 2.257 71.009 68.868 -0.193 0.000 1.078 286 T HN 0.170 nan 8.240 nan 0.000 0.459 287 I N 3.366 123.778 120.570 -0.263 0.000 2.328 287 I HA 0.324 4.494 4.170 0.001 0.000 0.287 287 I C -0.581 175.373 176.117 -0.272 0.000 1.012 287 I CA -0.765 60.309 61.300 -0.376 0.000 1.195 287 I CB 1.206 38.944 38.000 -0.436 0.000 1.350 287 I HN 0.331 nan 8.210 nan 0.000 0.464 288 L N 7.842 128.916 121.223 -0.249 0.000 2.282 288 L HA 0.296 4.636 4.340 0.001 0.000 0.287 288 L C 0.361 177.130 176.870 -0.169 0.000 1.075 288 L CA -0.012 54.724 54.840 -0.173 0.000 0.839 288 L CB -0.055 41.922 42.059 -0.136 0.000 1.219 288 L HN 0.412 nan 8.230 nan 0.000 0.434 289 E N 4.691 124.786 120.200 -0.176 0.000 2.398 289 E HA 0.152 4.502 4.350 0.001 0.000 0.263 289 E C -0.622 175.849 176.600 -0.213 0.000 1.046 289 E CA 0.095 56.353 56.400 -0.238 0.000 0.908 289 E CB 0.645 30.150 29.700 -0.325 0.000 0.963 289 E HN 0.443 nan 8.360 nan 0.000 0.431 290 K N 2.451 122.699 120.400 -0.253 0.000 2.502 290 K HA 0.300 4.620 4.320 0.001 0.000 0.254 290 K C -1.016 175.463 176.600 -0.203 0.000 0.947 290 K CA -0.472 55.725 56.287 -0.150 0.000 0.834 290 K CB 1.093 33.534 32.500 -0.098 0.000 1.112 290 K HN 0.350 nan 8.250 nan 0.000 0.427 291 Y N 1.747 122.044 120.300 -0.006 0.000 2.320 291 Y HA 0.310 4.861 4.550 0.001 0.000 0.324 291 Y C 0.523 176.430 175.900 0.013 0.000 1.190 291 Y CA -0.844 57.281 58.100 0.041 0.000 1.215 291 Y CB 1.362 39.897 38.460 0.124 0.000 1.221 291 Y HN 0.488 nan 8.280 nan 0.000 0.486 292 M N 2.880 122.579 119.600 0.164 0.000 2.233 292 M HA 0.725 5.206 4.480 0.001 0.000 0.355 292 M C -1.158 175.163 176.300 0.036 0.000 1.191 292 M CA -0.221 55.102 55.300 0.038 0.000 1.101 292 M CB 0.768 33.354 32.600 -0.023 0.000 1.592 292 M HN 0.671 nan 8.290 nan 0.000 0.461 293 A N 5.139 127.882 122.820 -0.129 0.000 2.310 293 A HA 0.685 5.005 4.320 0.001 0.000 0.304 293 A C -1.307 176.133 177.584 -0.240 0.000 1.231 293 A CA -0.646 51.166 52.037 -0.376 0.000 0.799 293 A CB 0.572 19.212 19.000 -0.600 0.000 1.162 293 A HN 0.922 nan 8.150 nan 0.000 0.486 294 c N 2.497 121.035 118.600 -0.104 0.000 2.417 294 c HA 0.582 5.152 4.570 0.001 0.000 0.324 294 c C 0.083 174.216 174.090 0.070 0.000 1.240 294 c CA -0.655 55.666 56.329 -0.013 0.000 1.632 294 c CB 0.926 43.406 42.510 -0.051 0.000 2.241 294 c HN 0.874 nan 8.230 nan 0.000 0.499 295 L N 3.591 124.853 121.223 0.064 0.000 2.455 295 L HA 0.234 4.574 4.340 0.001 0.000 0.272 295 L C 0.557 177.359 176.870 -0.113 0.000 1.174 295 L CA 0.782 55.540 54.840 -0.136 0.000 0.869 295 L CB -0.047 41.992 42.059 -0.034 0.000 1.130 295 L HN 0.633 nan 8.230 nan 0.000 0.474 296 K N 0.000 120.298 120.400 -0.170 0.000 2.780 296 K HA 0.000 4.320 4.320 0.001 0.000 0.191 296 K CA 0.000 56.226 56.287 -0.102 0.000 0.838 296 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 296 K HN 0.000 nan 8.250 nan 0.000 0.543