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 1waw_1_A DATA FIRST_RESID 22 DATA SEQUENCE AKLVcYFTNW AQYRQGEARF LPKDLDPSLc THLIYAFAGM TNHQLSTTEW DATA SEQUENCE NDETLYQEFN GLKKMNPKLK TLLAIGGWNF GTQKFTDMVA TANNRQTFVN DATA SEQUENCE SAIRFLRKYS FDGLDLDWEY PGSQGSPAVD KERFTTLVQD LANAFQQEAQ DATA SEQUENCE TSGKERLLLS AAVPAGQTYV DAGYEVDKIA QNLDFVNLMA YDFHGSWEKV DATA SEQUENCE TGHNSPLYKR QEESGAAASL NVDAAVQQWL QKGTPASKLI LGMPTYGRSF DATA SEQUENCE TLASSSDTRV GAPATGSGTP GPFTKEGGML AYYEVcSWXX KGATKQRIQD DATA SEQUENCE QKVPYIFRDN QWVGFDDVES FKTKVSYLKQ KGLGGAMVWA LDLDDFAGFS DATA SEQUENCE cNQGRYPLIQ TLRQELSL 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.560 177.584 -0.040 0.000 1.274 22 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 22 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 23 K N 0.158 120.511 120.400 -0.080 0.000 2.118 23 K HA 0.629 4.999 4.320 0.083 0.000 0.267 23 K C -1.230 175.321 176.600 -0.082 0.000 0.991 23 K CA -0.683 55.539 56.287 -0.110 0.000 0.916 23 K CB 1.698 33.998 32.500 -0.334 0.000 1.041 23 K HN 0.506 nan 8.250 nan 0.000 0.455 24 L N 3.147 124.348 121.223 -0.037 0.000 2.442 24 L HA 0.257 4.647 4.340 0.083 0.000 0.261 24 L C -1.441 175.423 176.870 -0.009 0.000 1.000 24 L CA -0.594 54.231 54.840 -0.024 0.000 0.882 24 L CB 1.419 43.471 42.059 -0.012 0.000 1.207 24 L HN 0.275 nan 8.230 nan 0.000 0.443 25 V N 4.030 123.922 119.914 -0.037 0.000 2.385 25 V HA 0.373 4.543 4.120 0.083 0.000 0.269 25 V C -0.033 176.066 176.094 0.008 0.000 1.043 25 V CA -0.279 62.005 62.300 -0.026 0.000 0.906 25 V CB 0.891 32.679 31.823 -0.059 0.000 0.995 25 V HN 0.828 nan 8.190 nan 0.000 0.467 26 c N 5.344 123.938 118.600 -0.010 0.000 2.345 26 c HA 0.579 5.199 4.570 0.083 0.000 0.323 26 c C -0.242 173.823 174.090 -0.041 0.000 1.276 26 c CA -1.203 55.134 56.329 0.013 0.000 1.543 26 c CB 0.352 42.870 42.510 0.013 0.000 2.211 26 c HN 0.744 nan 8.230 nan 0.000 0.493 27 Y N 1.872 122.164 120.300 -0.013 0.000 2.316 27 Y HA 0.467 5.064 4.550 0.078 0.000 0.331 27 Y C 0.071 175.744 175.900 -0.377 0.000 1.083 27 Y CA -0.054 57.942 58.100 -0.173 0.000 1.206 27 Y CB 0.588 38.838 38.460 -0.350 0.000 1.195 27 Y HN 0.706 nan 8.280 nan 0.000 0.497 28 F N 3.338 123.093 119.950 -0.325 0.000 2.458 28 F HA 0.638 5.206 4.527 0.067 0.000 0.330 28 F C -0.282 175.017 175.800 -0.836 0.000 1.082 28 F CA -0.627 57.061 58.000 -0.520 0.000 0.995 28 F CB 1.323 40.181 39.000 -0.237 0.000 1.170 28 F HN 0.455 nan 8.300 nan 0.000 0.478 29 T N 1.808 115.254 114.554 -1.846 0.000 2.824 29 T HA 0.232 4.632 4.350 0.083 0.000 0.282 29 T C 0.151 173.759 174.700 -1.820 0.000 0.993 29 T CA -0.873 60.115 62.100 -1.852 0.000 0.967 29 T CB 1.224 68.665 68.868 -2.378 0.000 0.960 29 T HN 0.681 nan 8.240 nan 0.000 0.441 30 N N 1.211 119.304 118.700 -1.011 0.000 2.449 30 N HA 0.012 4.802 4.740 0.083 0.000 0.191 30 N C 0.671 176.068 175.510 -0.189 0.000 1.161 30 N CA -0.374 52.398 53.050 -0.465 0.000 0.863 30 N CB -0.452 38.017 38.487 -0.030 0.000 0.980 30 N HN 0.979 nan 8.380 nan 0.000 0.458 31 W N -2.505 118.642 121.300 -0.254 0.000 3.008 31 W HA 0.661 5.358 4.660 0.061 0.000 0.355 31 W C 1.278 177.712 176.519 -0.142 0.000 1.095 31 W CA -0.220 57.076 57.345 -0.082 0.000 1.738 31 W CB -0.126 29.416 29.460 0.138 0.000 1.091 31 W HN 0.058 nan 8.180 nan 0.000 0.574 32 A N 1.887 124.333 122.820 -0.624 0.000 2.121 32 A HA -0.209 4.161 4.320 0.083 0.000 0.218 32 A C 2.097 179.561 177.584 -0.199 0.000 1.154 32 A CA 1.582 53.373 52.037 -0.410 0.000 0.679 32 A CB -0.687 17.929 19.000 -0.640 0.000 0.795 32 A HN 0.641 nan 8.150 nan 0.000 0.458 33 Q N -1.878 117.721 119.800 -0.336 0.000 2.437 33 Q HA -0.135 4.255 4.340 0.083 0.000 0.210 33 Q C 0.638 176.520 176.000 -0.198 0.000 0.972 33 Q CA 1.346 56.973 55.803 -0.294 0.000 0.903 33 Q CB -0.484 27.992 28.738 -0.436 0.000 0.967 33 Q HN 0.692 nan 8.270 nan 0.000 0.486 34 Y N 0.626 121.010 120.300 0.139 0.000 2.458 34 Y HA 0.324 4.910 4.550 0.061 0.000 0.256 34 Y C 0.472 176.473 175.900 0.168 0.000 1.159 34 Y CA -0.754 57.446 58.100 0.167 0.000 1.261 34 Y CB 0.314 38.893 38.460 0.198 0.000 1.119 34 Y HN -0.031 nan 8.280 nan 0.000 0.524 35 R N 1.352 122.015 120.500 0.271 0.000 2.641 35 R HA 0.117 4.507 4.340 0.083 0.000 0.269 35 R C 0.155 176.605 176.300 0.252 0.000 1.074 35 R CA -0.279 55.989 56.100 0.281 0.000 1.133 35 R CB 0.535 31.003 30.300 0.279 0.000 1.029 35 R HN 0.140 nan 8.270 nan 0.000 0.488 36 Q N 0.562 120.539 119.800 0.295 0.000 2.306 36 Q HA 0.195 4.585 4.340 0.083 0.000 0.241 36 Q C 1.101 177.255 176.000 0.256 0.000 0.948 36 Q CA 0.405 56.356 55.803 0.246 0.000 0.886 36 Q CB 1.004 29.860 28.738 0.197 0.000 1.227 36 Q HN 0.854 nan 8.270 nan 0.000 0.457 37 G N 2.291 111.179 108.800 0.145 0.000 2.672 37 G HA2 -0.413 3.597 3.960 0.083 0.000 0.324 37 G HA3 -0.413 3.597 3.960 0.083 0.000 0.324 37 G C 0.620 175.449 174.900 -0.119 0.000 1.286 37 G CA 0.796 45.928 45.100 0.054 0.000 1.004 37 G HN 0.725 nan 8.290 nan 0.000 0.548 38 E N 1.130 121.115 120.200 -0.358 0.000 2.472 38 E HA 0.226 4.626 4.350 0.083 0.000 0.200 38 E C 2.552 178.533 176.600 -1.032 0.000 1.046 38 E CA 0.685 56.587 56.400 -0.830 0.000 0.871 38 E CB -0.156 28.754 29.700 -1.317 0.000 0.806 38 E HN 0.635 nan 8.360 nan 0.000 0.533 39 A N 1.158 123.589 122.820 -0.648 0.000 2.178 39 A HA 0.008 4.378 4.320 0.083 0.000 0.211 39 A C 1.235 178.927 177.584 0.179 0.000 1.157 39 A CA -0.230 51.631 52.037 -0.294 0.000 0.780 39 A CB -0.042 18.830 19.000 -0.214 0.000 0.828 39 A HN 0.022 nan 8.150 nan 0.000 0.476 40 R N -0.466 120.097 120.500 0.104 0.000 2.522 40 R HA 0.264 4.654 4.340 0.083 0.000 0.284 40 R C -1.497 174.867 176.300 0.106 0.000 1.032 40 R CA 0.196 56.363 56.100 0.111 0.000 1.049 40 R CB 0.018 30.355 30.300 0.062 0.000 0.956 40 R HN 0.263 nan 8.270 nan 0.000 0.422 41 F N 5.753 125.596 119.950 -0.178 0.000 2.507 41 F HA 0.440 5.014 4.527 0.077 0.000 0.328 41 F C -1.251 174.421 175.800 -0.212 0.000 1.136 41 F CA -0.683 57.102 58.000 -0.357 0.000 0.930 41 F CB 1.043 39.632 39.000 -0.685 0.000 1.166 41 F HN 0.333 nan 8.300 nan 0.000 0.436 42 L N 6.668 127.738 121.223 -0.255 0.000 2.283 42 L HA 0.511 4.901 4.340 0.083 0.000 0.259 42 L C -1.844 175.048 176.870 0.038 0.000 1.027 42 L CA -2.087 52.768 54.840 0.025 0.000 0.828 42 L CB 2.269 44.300 42.059 -0.045 0.000 1.380 42 L HN 0.347 nan 8.230 nan 0.000 0.425 43 P HA -0.192 nan 4.420 nan 0.000 0.218 43 P C 0.946 178.225 177.300 -0.036 0.000 1.146 43 P CA 1.261 64.397 63.100 0.060 0.000 0.813 43 P CB 0.063 31.774 31.700 0.018 0.000 0.778 44 K N -0.802 119.550 120.400 -0.080 0.000 2.360 44 K HA -0.115 4.255 4.320 0.083 0.000 0.201 44 K C 0.854 177.375 176.600 -0.133 0.000 1.046 44 K CA 1.432 57.665 56.287 -0.089 0.000 0.945 44 K CB -0.553 31.901 32.500 -0.076 0.000 0.750 44 K HN 0.114 nan 8.250 nan 0.000 0.464 45 D N 0.877 121.094 120.400 -0.305 0.000 2.340 45 D HA 0.053 4.743 4.640 0.083 0.000 0.220 45 D C 0.191 176.399 176.300 -0.153 0.000 1.039 45 D CA 0.170 53.925 54.000 -0.409 0.000 0.866 45 D CB 0.252 40.426 40.800 -1.044 0.000 0.913 45 D HN 0.208 nan 8.370 nan 0.000 0.523 46 L N 1.654 122.884 121.223 0.010 0.000 2.305 46 L HA 0.089 4.479 4.340 0.083 0.000 0.281 46 L C 0.170 177.117 176.870 0.129 0.000 1.085 46 L CA -0.502 54.484 54.840 0.244 0.000 0.813 46 L CB 1.205 43.392 42.059 0.213 0.000 1.157 46 L HN -0.235 nan 8.230 nan 0.000 0.436 47 D N 6.340 126.815 120.400 0.125 0.000 2.352 47 D HA 0.136 4.826 4.640 0.083 0.000 0.245 47 D C -1.722 174.548 176.300 -0.051 0.000 1.224 47 D CA -1.993 52.030 54.000 0.038 0.000 0.879 47 D CB 1.584 42.387 40.800 0.005 0.000 1.057 47 D HN 0.245 nan 8.370 nan 0.000 0.491 48 P HA -0.094 nan 4.420 nan 0.000 0.217 48 P C 0.657 177.899 177.300 -0.097 0.000 1.148 48 P CA 0.934 63.978 63.100 -0.093 0.000 0.828 48 P CB 0.354 32.005 31.700 -0.082 0.000 0.783 49 S N -1.827 113.829 115.700 -0.074 0.000 2.540 49 S HA 0.111 4.631 4.470 0.083 0.000 0.218 49 S C 1.378 175.934 174.600 -0.073 0.000 0.977 49 S CA -0.303 57.856 58.200 -0.069 0.000 0.918 49 S CB -0.503 62.669 63.200 -0.046 0.000 0.806 49 S HN 0.022 nan 8.310 nan 0.000 0.496 50 L N 1.308 122.469 121.223 -0.102 0.000 2.044 50 L HA 0.118 4.508 4.340 0.083 0.000 0.205 50 L C 0.589 177.399 176.870 -0.100 0.000 1.075 50 L CA 1.510 56.274 54.840 -0.126 0.000 0.747 50 L CB -0.226 41.676 42.059 -0.263 0.000 0.903 50 L HN 0.276 nan 8.230 nan 0.000 0.435 51 c N -1.901 116.638 118.600 -0.101 0.000 2.505 51 c HA 0.519 5.139 4.570 0.083 0.000 0.358 51 c C 1.898 175.948 174.090 -0.066 0.000 1.226 51 c CA 0.016 56.305 56.329 -0.066 0.000 1.900 51 c CB 1.339 43.816 42.510 -0.056 0.000 2.306 51 c HN 0.562 nan 8.230 nan 0.000 0.512 52 T N -2.273 112.266 114.554 -0.024 0.000 3.039 52 T HA 0.116 4.516 4.350 0.083 0.000 0.250 52 T C 0.125 174.701 174.700 -0.207 0.000 1.052 52 T CA 0.934 62.996 62.100 -0.063 0.000 1.125 52 T CB -0.207 68.696 68.868 0.059 0.000 0.908 52 T HN 0.779 nan 8.240 nan 0.000 0.473 53 H N -0.114 118.895 119.070 -0.103 0.000 2.679 53 H HA 0.696 5.301 4.556 0.082 0.000 0.360 53 H C -1.149 174.155 175.328 -0.040 0.000 1.105 53 H CA -0.837 55.170 56.048 -0.068 0.000 1.196 53 H CB 1.589 31.294 29.762 -0.094 0.000 1.636 53 H HN 0.129 nan 8.280 nan 0.000 0.531 54 L N 4.109 125.391 121.223 0.098 0.000 2.341 54 L HA 0.547 4.937 4.340 0.083 0.000 0.278 54 L C -0.564 176.512 176.870 0.343 0.000 1.005 54 L CA -0.590 54.339 54.840 0.148 0.000 0.818 54 L CB 1.664 43.699 42.059 -0.040 0.000 1.259 54 L HN 0.483 nan 8.230 nan 0.000 0.418 55 I N 2.609 123.325 120.570 0.243 0.000 2.418 55 I HA 0.234 4.454 4.170 0.083 0.000 0.287 55 I C -0.994 175.278 176.117 0.259 0.000 1.008 55 I CA -0.669 60.747 61.300 0.193 0.000 1.104 55 I CB 1.966 39.825 38.000 -0.235 0.000 1.264 55 I HN 0.488 nan 8.210 nan 0.000 0.438 56 Y N 6.117 126.460 120.300 0.072 0.000 2.452 56 Y HA 0.550 5.140 4.550 0.066 0.000 0.348 56 Y C 0.214 176.118 175.900 0.008 0.000 0.985 56 Y CA -0.453 57.569 58.100 -0.131 0.000 1.214 56 Y CB 0.810 39.037 38.460 -0.388 0.000 1.136 56 Y HN 0.642 nan 8.280 nan 0.000 0.523 57 A N 6.715 129.449 122.820 -0.144 0.000 2.304 57 A HA 0.736 5.105 4.320 0.083 0.000 0.323 57 A C -1.666 175.844 177.584 -0.123 0.000 1.195 57 A CA -0.342 51.482 52.037 -0.355 0.000 0.826 57 A CB 0.292 18.695 19.000 -0.996 0.000 1.184 57 A HN 0.667 nan 8.150 nan 0.000 0.496 58 F N 0.472 120.690 119.950 0.448 0.000 2.613 58 F HA 0.711 5.279 4.527 0.068 0.000 0.314 58 F C 0.540 176.525 175.800 0.310 0.000 1.075 58 F CA -0.338 57.883 58.000 0.368 0.000 0.945 58 F CB 2.218 41.397 39.000 0.298 0.000 1.310 58 F HN 0.757 nan 8.300 nan 0.000 0.467 59 A N 0.416 123.474 122.820 0.396 0.000 2.269 59 A HA 0.904 5.274 4.320 0.083 0.000 0.327 59 A C 0.037 177.623 177.584 0.004 0.000 1.112 59 A CA 0.087 52.238 52.037 0.190 0.000 0.865 59 A CB 0.773 19.782 19.000 0.015 0.000 1.227 59 A HN 0.956 nan 8.150 nan 0.000 0.498 60 G N -0.996 107.785 108.800 -0.032 0.000 3.217 60 G HA2 0.614 4.623 3.960 0.083 0.000 0.213 60 G HA3 0.614 4.623 3.960 0.083 0.000 0.213 60 G C -0.846 174.008 174.900 -0.076 0.000 1.294 60 G CA -0.536 44.512 45.100 -0.087 0.000 0.987 60 G HN 0.799 nan 8.290 nan 0.000 0.584 61 M N 0.246 119.930 119.600 0.139 0.000 2.371 61 M HA 0.501 5.031 4.480 0.083 0.000 0.287 61 M C -1.770 174.558 176.300 0.047 0.000 1.149 61 M CA -0.388 54.958 55.300 0.077 0.000 0.929 61 M CB 2.385 35.019 32.600 0.057 0.000 1.683 61 M HN 0.459 nan 8.290 nan 0.000 0.470 62 T N 3.617 118.179 114.554 0.013 0.000 2.949 62 T HA 0.378 4.778 4.350 0.083 0.000 0.300 62 T C -0.319 174.338 174.700 -0.072 0.000 0.988 62 T CA -0.437 61.645 62.100 -0.030 0.000 0.993 62 T CB 0.729 69.605 68.868 0.013 0.000 0.984 62 T HN 0.846 nan 8.240 nan 0.000 0.442 63 N N 2.980 121.561 118.700 -0.200 0.000 2.725 63 N HA -0.190 4.600 4.740 0.083 0.000 0.251 63 N C 0.142 175.483 175.510 -0.281 0.000 1.031 63 N CA 1.277 54.130 53.050 -0.329 0.000 0.720 63 N CB -1.522 36.885 38.487 -0.133 0.000 0.930 63 N HN 1.125 nan 8.380 nan 0.000 0.543 64 H N -3.355 115.732 119.070 0.030 0.000 3.211 64 H HA -0.220 4.388 4.556 0.086 0.000 0.240 64 H C -0.032 175.423 175.328 0.211 0.000 1.148 64 H CA 1.546 57.641 56.048 0.079 0.000 1.160 64 H CB -1.253 28.549 29.762 0.067 0.000 1.232 64 H HN 0.564 nan 8.280 nan 0.000 0.321 65 Q N 0.468 120.391 119.800 0.206 0.000 2.342 65 Q HA 0.443 4.833 4.340 0.083 0.000 0.267 65 Q C -0.408 175.642 176.000 0.084 0.000 1.038 65 Q CA -1.372 54.526 55.803 0.157 0.000 0.832 65 Q CB 2.501 31.298 28.738 0.097 0.000 1.323 65 Q HN 0.076 nan 8.270 nan 0.000 0.448 66 L N 2.412 123.596 121.223 -0.065 0.000 2.525 66 L HA 0.104 4.494 4.340 0.083 0.000 0.278 66 L C -0.508 176.129 176.870 -0.389 0.000 1.218 66 L CA 1.110 55.775 54.840 -0.292 0.000 0.878 66 L CB 0.317 41.996 42.059 -0.634 0.000 1.127 66 L HN 0.798 nan 8.230 nan 0.000 0.492 67 S N 1.229 116.754 115.700 -0.292 0.000 2.607 67 S HA 0.725 5.245 4.470 0.083 0.000 0.273 67 S C -0.312 174.340 174.600 0.087 0.000 1.148 67 S CA -0.363 57.819 58.200 -0.029 0.000 0.833 67 S CB 1.157 64.407 63.200 0.084 0.000 1.130 67 S HN 0.840 nan 8.310 nan 0.000 0.470 68 T N -1.025 113.701 114.554 0.286 0.000 2.813 68 T HA 0.488 4.888 4.350 0.083 0.000 0.297 68 T C 1.152 175.973 174.700 0.202 0.000 1.036 68 T CA 0.326 62.589 62.100 0.271 0.000 1.044 68 T CB 0.643 69.611 68.868 0.167 0.000 0.993 68 T HN 1.160 nan 8.240 nan 0.000 0.535 69 T N -3.018 111.668 114.554 0.220 0.000 2.958 69 T HA 0.290 4.690 4.350 0.083 0.000 0.256 69 T C 0.169 175.010 174.700 0.234 0.000 0.983 69 T CA -0.369 61.868 62.100 0.228 0.000 0.924 69 T CB 0.307 69.342 68.868 0.277 0.000 1.136 69 T HN 0.569 nan 8.240 nan 0.000 0.506 70 E N 1.059 121.384 120.200 0.207 0.000 2.256 70 E HA 0.227 4.627 4.350 0.083 0.000 0.267 70 E C 0.471 177.145 176.600 0.124 0.000 0.892 70 E CA -0.861 55.671 56.400 0.220 0.000 0.775 70 E CB 1.227 31.045 29.700 0.197 0.000 1.207 70 E HN 0.418 nan 8.360 nan 0.000 0.420 71 W N 3.918 125.299 121.300 0.135 0.000 2.331 71 W HA -0.170 4.529 4.660 0.065 0.000 0.291 71 W C 0.492 177.042 176.519 0.051 0.000 1.214 71 W CA 1.379 58.777 57.345 0.088 0.000 1.228 71 W CB -0.509 29.008 29.460 0.094 0.000 1.135 71 W HN 0.373 nan 8.180 nan 0.000 0.537 72 N N 0.420 118.507 118.700 -1.021 0.000 2.238 72 N HA -0.041 4.749 4.740 0.083 0.000 0.222 72 N C 0.554 175.719 175.510 -0.576 0.000 1.133 72 N CA 0.166 52.607 53.050 -1.015 0.000 0.854 72 N CB -0.751 36.721 38.487 -1.693 0.000 1.041 72 N HN -0.104 nan 8.380 nan 0.000 0.510 73 D N 1.615 121.731 120.400 -0.472 0.000 2.123 73 D HA -0.161 4.529 4.640 0.083 0.000 0.196 73 D C 1.128 176.795 176.300 -1.056 0.000 0.992 73 D CA 1.247 54.843 54.000 -0.673 0.000 0.833 73 D CB 0.190 40.578 40.800 -0.687 0.000 0.954 73 D HN 0.382 nan 8.370 nan 0.000 0.455 74 E N -0.408 119.343 120.200 -0.748 0.000 2.118 74 E HA -0.114 4.286 4.350 0.083 0.000 0.195 74 E C 2.094 178.502 176.600 -0.319 0.000 0.992 74 E CA 1.266 57.310 56.400 -0.593 0.000 0.804 74 E CB -0.228 29.330 29.700 -0.236 0.000 0.741 74 E HN 0.187 nan 8.360 nan 0.000 0.458 75 T N 0.443 114.834 114.554 -0.272 0.000 2.851 75 T HA 0.012 4.412 4.350 0.083 0.000 0.262 75 T C 1.811 176.433 174.700 -0.130 0.000 1.043 75 T CA 0.598 62.604 62.100 -0.157 0.000 1.140 75 T CB -0.125 68.648 68.868 -0.159 0.000 0.872 75 T HN 0.060 nan 8.240 nan 0.000 0.446 76 L N -0.107 121.009 121.223 -0.178 0.000 2.083 76 L HA -0.093 4.297 4.340 0.083 0.000 0.209 76 L C 2.468 179.373 176.870 0.057 0.000 1.083 76 L CA 1.240 56.063 54.840 -0.028 0.000 0.752 76 L CB -0.693 41.410 42.059 0.074 0.000 0.899 76 L HN 0.240 nan 8.230 nan 0.000 0.433 77 Y N 0.533 120.710 120.300 -0.205 0.000 2.165 77 Y HA -0.259 4.387 4.550 0.160 0.000 0.286 77 Y C 2.881 178.658 175.900 -0.205 0.000 1.155 77 Y CA 0.761 58.670 58.100 -0.318 0.000 1.164 77 Y CB -0.841 37.351 38.460 -0.446 0.000 0.978 77 Y HN 0.257 nan 8.280 nan 0.000 0.513 78 Q N 0.330 120.153 119.800 0.038 0.000 2.084 78 Q HA -0.168 4.221 4.340 0.083 0.000 0.202 78 Q C 2.035 178.022 176.000 -0.022 0.000 0.978 78 Q CA 1.486 57.288 55.803 -0.002 0.000 0.844 78 Q CB -0.405 28.338 28.738 0.009 0.000 0.898 78 Q HN 0.649 nan 8.270 nan 0.000 0.426 79 E N -0.163 120.037 120.200 0.001 0.000 2.072 79 E HA -0.127 4.273 4.350 0.083 0.000 0.191 79 E C 1.806 178.403 176.600 -0.005 0.000 0.985 79 E CA 0.523 56.918 56.400 -0.008 0.000 0.801 79 E CB -0.251 29.449 29.700 0.000 0.000 0.750 79 E HN 0.226 nan 8.360 nan 0.000 0.452 80 F N 2.549 122.411 119.950 -0.147 0.000 2.046 80 F HA -0.198 4.388 4.527 0.099 0.000 0.297 80 F C 1.922 177.603 175.800 -0.198 0.000 1.123 80 F CA 1.409 59.296 58.000 -0.187 0.000 1.199 80 F CB 0.032 38.952 39.000 -0.134 0.000 0.972 80 F HN -0.078 nan 8.300 nan 0.000 0.474 81 N N 0.381 118.994 118.700 -0.144 0.000 2.459 81 N HA -0.052 4.737 4.740 0.083 0.000 0.181 81 N C 1.859 177.239 175.510 -0.216 0.000 1.046 81 N CA 0.991 53.874 53.050 -0.278 0.000 0.904 81 N CB -0.743 37.533 38.487 -0.352 0.000 0.964 81 N HN 0.450 nan 8.380 nan 0.000 0.444 82 G N 0.600 109.305 108.800 -0.158 0.000 2.598 82 G HA2 -0.087 3.923 3.960 0.083 0.000 0.215 82 G HA3 -0.087 3.923 3.960 0.083 0.000 0.215 82 G C 1.543 176.358 174.900 -0.141 0.000 1.131 82 G CA -0.001 45.024 45.100 -0.125 0.000 0.785 82 G HN 0.239 nan 8.290 nan 0.000 0.539 83 L N -0.283 120.822 121.223 -0.196 0.000 2.265 83 L HA -0.013 4.377 4.340 0.083 0.000 0.215 83 L C 2.615 179.380 176.870 -0.175 0.000 1.117 83 L CA 0.850 55.573 54.840 -0.196 0.000 0.782 83 L CB -0.166 41.724 42.059 -0.281 0.000 0.914 83 L HN 0.171 nan 8.230 nan 0.000 0.441 84 K N 0.171 120.460 120.400 -0.185 0.000 2.515 84 K HA -0.114 4.256 4.320 0.083 0.000 0.196 84 K C 1.784 178.315 176.600 -0.115 0.000 1.038 84 K CA 0.662 56.856 56.287 -0.154 0.000 0.967 84 K CB 0.063 32.469 32.500 -0.157 0.000 0.780 84 K HN 0.340 nan 8.250 nan 0.000 0.483 85 K N 0.057 120.394 120.400 -0.105 0.000 2.228 85 K HA 0.044 4.414 4.320 0.083 0.000 0.202 85 K C 1.859 178.416 176.600 -0.072 0.000 1.051 85 K CA 0.859 57.098 56.287 -0.081 0.000 0.960 85 K CB 0.129 32.586 32.500 -0.072 0.000 0.743 85 K HN 0.123 nan 8.250 nan 0.000 0.458 86 M N 0.202 119.754 119.600 -0.079 0.000 2.357 86 M HA -0.030 4.500 4.480 0.083 0.000 0.266 86 M C 0.514 176.772 176.300 -0.071 0.000 1.095 86 M CA 0.678 55.938 55.300 -0.068 0.000 1.156 86 M CB 0.227 32.787 32.600 -0.067 0.000 1.365 86 M HN -0.060 nan 8.290 nan 0.000 0.447 87 N N 0.302 118.949 118.700 -0.089 0.000 2.682 87 N HA 0.236 5.026 4.740 0.083 0.000 0.252 87 N C -2.440 173.010 175.510 -0.101 0.000 1.081 87 N CA -1.949 51.047 53.050 -0.090 0.000 0.844 87 N CB 1.154 39.581 38.487 -0.100 0.000 1.167 87 N HN -0.209 nan 8.380 nan 0.000 0.523 88 P HA -0.081 nan 4.420 nan 0.000 0.221 88 P C 0.532 177.776 177.300 -0.093 0.000 1.145 88 P CA 1.209 64.258 63.100 -0.085 0.000 0.795 88 P CB 0.365 32.025 31.700 -0.067 0.000 0.775 89 K N -1.353 118.989 120.400 -0.096 0.000 2.365 89 K HA 0.020 4.390 4.320 0.083 0.000 0.197 89 K C 0.724 177.233 176.600 -0.152 0.000 1.042 89 K CA -0.122 56.101 56.287 -0.106 0.000 0.987 89 K CB -0.392 32.054 32.500 -0.091 0.000 0.779 89 K HN 0.108 nan 8.250 nan 0.000 0.484 90 L N 2.264 123.390 121.223 -0.163 0.000 2.525 90 L HA -0.034 4.356 4.340 0.083 0.000 0.278 90 L C -0.401 176.334 176.870 -0.225 0.000 1.218 90 L CA 0.820 55.534 54.840 -0.209 0.000 0.878 90 L CB 0.328 42.268 42.059 -0.198 0.000 1.127 90 L HN -0.124 nan 8.230 nan 0.000 0.492 91 K N 3.126 123.346 120.400 -0.300 0.000 2.259 91 K HA 0.586 4.956 4.320 0.083 0.000 0.252 91 K C -0.483 176.071 176.600 -0.077 0.000 0.936 91 K CA -0.493 55.668 56.287 -0.211 0.000 0.810 91 K CB 1.791 34.100 32.500 -0.317 0.000 1.143 91 K HN 0.764 nan 8.250 nan 0.000 0.427 92 T N -0.485 114.103 114.554 0.056 0.000 2.908 92 T HA 0.803 5.203 4.350 0.083 0.000 0.290 92 T C -0.360 174.593 174.700 0.422 0.000 1.034 92 T CA -0.837 61.406 62.100 0.239 0.000 1.010 92 T CB 1.146 70.139 68.868 0.208 0.000 1.068 92 T HN 0.229 nan 8.240 nan 0.000 0.481 93 L N 1.237 122.761 121.223 0.502 0.000 2.376 93 L HA 0.716 5.106 4.340 0.083 0.000 0.258 93 L C -1.244 175.694 176.870 0.114 0.000 1.013 93 L CA -1.005 54.029 54.840 0.322 0.000 0.822 93 L CB 2.151 44.367 42.059 0.261 0.000 1.388 93 L HN 0.709 nan 8.230 nan 0.000 0.413 94 L N 1.754 122.799 121.223 -0.296 0.000 2.313 94 L HA 0.901 5.291 4.340 0.083 0.000 0.283 94 L C -0.376 176.463 176.870 -0.052 0.000 1.013 94 L CA -0.334 54.193 54.840 -0.522 0.000 0.816 94 L CB 1.301 42.670 42.059 -1.150 0.000 1.236 94 L HN 0.683 nan 8.230 nan 0.000 0.419 95 A N 6.240 129.161 122.820 0.167 0.000 2.301 95 A HA 0.624 4.994 4.320 0.083 0.000 0.312 95 A C -0.619 177.201 177.584 0.394 0.000 1.182 95 A CA -0.505 51.750 52.037 0.363 0.000 0.826 95 A CB 0.482 19.838 19.000 0.594 0.000 1.134 95 A HN 0.832 nan 8.150 nan 0.000 0.501 96 I N 2.377 123.129 120.570 0.303 0.000 2.404 96 I HA 0.669 4.889 4.170 0.083 0.000 0.293 96 I C 0.536 176.664 176.117 0.018 0.000 0.992 96 I CA 0.971 62.340 61.300 0.117 0.000 1.149 96 I CB 1.457 39.501 38.000 0.073 0.000 1.315 96 I HN 1.170 nan 8.210 nan 0.000 0.446 97 G N 4.307 112.849 108.800 -0.430 0.000 2.348 97 G HA2 0.366 4.376 3.960 0.083 0.000 0.199 97 G HA3 0.366 4.376 3.960 0.083 0.000 0.199 97 G C 0.042 174.397 174.900 -0.909 0.000 1.235 97 G CA -0.142 44.639 45.100 -0.532 0.000 1.264 97 G HN 1.887 nan 8.290 nan 0.000 0.543 98 G N -2.196 106.091 108.800 -0.855 0.000 2.603 98 G HA2 0.127 4.137 3.960 0.083 0.000 0.686 98 G HA3 0.127 4.137 3.960 0.083 0.000 0.686 98 G C 0.686 175.396 174.900 -0.315 0.000 1.286 98 G CA 0.472 44.968 45.100 -1.006 0.000 0.871 98 G HN 1.861 nan 8.290 nan 0.000 0.568 99 W N 0.536 121.631 121.300 -0.341 0.000 2.354 99 W HA -0.111 4.596 4.660 0.079 0.000 0.315 99 W C 2.280 178.701 176.519 -0.165 0.000 1.206 99 W CA 2.085 59.285 57.345 -0.243 0.000 1.290 99 W CB -0.364 28.969 29.460 -0.212 0.000 1.152 99 W HN 0.750 nan 8.180 nan 0.000 0.489 100 N N -0.122 118.617 118.700 0.066 0.000 2.272 100 N HA -0.241 4.549 4.740 0.083 0.000 0.185 100 N C 1.698 177.149 175.510 -0.098 0.000 1.014 100 N CA 1.321 54.362 53.050 -0.015 0.000 0.870 100 N CB -0.690 37.800 38.487 0.005 0.000 0.975 100 N HN 0.011 nan 8.380 nan 0.000 0.433 101 F N 1.438 121.244 119.950 -0.240 0.000 2.269 101 F HA -0.018 4.552 4.527 0.072 0.000 0.301 101 F C 1.538 177.171 175.800 -0.279 0.000 1.082 101 F CA 1.184 59.033 58.000 -0.252 0.000 1.360 101 F CB -0.379 38.453 39.000 -0.281 0.000 1.041 101 F HN 0.065 nan 8.300 nan 0.000 0.512 102 G N -0.475 108.149 108.800 -0.292 0.000 2.642 102 G HA2 -0.288 3.722 3.960 0.083 0.000 0.231 102 G HA3 -0.288 3.722 3.960 0.083 0.000 0.231 102 G C 0.543 175.307 174.900 -0.228 0.000 1.338 102 G CA 0.443 45.318 45.100 -0.376 0.000 0.883 102 G HN 0.773 nan 8.290 nan 0.000 0.570 103 T N -3.749 110.676 114.554 -0.216 0.000 2.954 103 T HA 0.289 4.688 4.350 0.083 0.000 0.252 103 T C 1.865 176.460 174.700 -0.176 0.000 0.983 103 T CA 1.300 63.355 62.100 -0.076 0.000 0.941 103 T CB 0.364 69.320 68.868 0.147 0.000 1.141 103 T HN 0.696 nan 8.240 nan 0.000 0.500 104 Q N 2.156 121.816 119.800 -0.233 0.000 2.112 104 Q HA -0.048 4.342 4.340 0.083 0.000 0.206 104 Q C 2.094 177.939 176.000 -0.259 0.000 0.987 104 Q CA 1.898 57.575 55.803 -0.210 0.000 0.858 104 Q CB -0.370 28.241 28.738 -0.212 0.000 0.905 104 Q HN 0.590 nan 8.270 nan 0.000 0.420 105 K N -1.190 118.955 120.400 -0.424 0.000 2.148 105 K HA -0.104 4.265 4.320 0.083 0.000 0.204 105 K C 1.864 178.236 176.600 -0.380 0.000 1.050 105 K CA 1.074 57.120 56.287 -0.401 0.000 0.942 105 K CB -0.154 32.008 32.500 -0.563 0.000 0.724 105 K HN 0.173 nan 8.250 nan 0.000 0.446 106 F N 1.268 120.912 119.950 -0.510 0.000 2.113 106 F HA -0.156 4.425 4.527 0.090 0.000 0.297 106 F C 2.591 178.005 175.800 -0.642 0.000 1.103 106 F CA 1.213 58.678 58.000 -0.891 0.000 1.248 106 F CB -0.899 36.822 39.000 -2.131 0.000 0.999 106 F HN -0.045 nan 8.300 nan 0.000 0.475 107 T N -0.324 114.096 114.554 -0.223 0.000 2.665 107 T HA -0.204 4.196 4.350 0.083 0.000 0.268 107 T C 1.455 176.149 174.700 -0.010 0.000 1.035 107 T CA 1.841 63.950 62.100 0.016 0.000 1.151 107 T CB -0.401 68.506 68.868 0.066 0.000 0.862 107 T HN 0.149 nan 8.240 nan 0.000 0.438 108 D N 0.674 121.047 120.400 -0.045 0.000 2.144 108 D HA -0.030 4.660 4.640 0.083 0.000 0.200 108 D C 2.007 178.268 176.300 -0.065 0.000 0.978 108 D CA 0.615 54.610 54.000 -0.009 0.000 0.833 108 D CB -0.353 40.483 40.800 0.059 0.000 0.961 108 D HN 0.238 nan 8.370 nan 0.000 0.470 109 M N 1.217 120.773 119.600 -0.073 0.000 2.200 109 M HA -0.095 4.435 4.480 0.083 0.000 0.265 109 M C 1.861 178.082 176.300 -0.132 0.000 1.066 109 M CA 1.166 56.370 55.300 -0.160 0.000 1.127 109 M CB -0.043 32.482 32.600 -0.124 0.000 1.379 109 M HN -0.004 nan 8.290 nan 0.000 0.420 110 V N -1.720 118.165 119.914 -0.048 0.000 3.461 110 V HA 0.198 4.368 4.120 0.083 0.000 0.267 110 V C 2.301 178.407 176.094 0.021 0.000 1.186 110 V CA 0.932 63.249 62.300 0.028 0.000 1.154 110 V CB -1.884 30.038 31.823 0.166 0.000 0.802 110 V HN 0.376 nan 8.190 nan 0.000 0.474 111 A N 1.651 124.465 122.820 -0.011 0.000 1.933 111 A HA 0.037 4.407 4.320 0.083 0.000 0.218 111 A C 1.567 179.138 177.584 -0.022 0.000 1.175 111 A CA 1.943 53.975 52.037 -0.008 0.000 0.628 111 A CB -0.673 18.316 19.000 -0.019 0.000 0.814 111 A HN 0.877 nan 8.150 nan 0.000 0.444 112 T N -5.946 108.577 114.554 -0.051 0.000 2.907 112 T HA 0.664 5.064 4.350 0.083 0.000 0.292 112 T C 0.772 175.450 174.700 -0.037 0.000 1.043 112 T CA -0.063 62.011 62.100 -0.043 0.000 1.003 112 T CB 1.736 70.570 68.868 -0.056 0.000 1.084 112 T HN 0.571 nan 8.240 nan 0.000 0.483 113 A N 2.098 124.906 122.820 -0.019 0.000 1.933 113 A HA -0.070 4.300 4.320 0.083 0.000 0.218 113 A C 2.171 179.751 177.584 -0.008 0.000 1.175 113 A CA 1.360 53.393 52.037 -0.008 0.000 0.628 113 A CB -0.976 18.023 19.000 -0.002 0.000 0.814 113 A HN 0.849 nan 8.150 nan 0.000 0.444 114 N N 0.486 119.176 118.700 -0.017 0.000 2.084 114 N HA -0.142 4.648 4.740 0.083 0.000 0.190 114 N C 1.512 177.008 175.510 -0.024 0.000 1.030 114 N CA 1.648 54.691 53.050 -0.011 0.000 0.849 114 N CB -0.737 37.743 38.487 -0.011 0.000 1.012 114 N HN 0.683 nan 8.380 nan 0.000 0.423 115 N N 0.705 119.349 118.700 -0.093 0.000 2.188 115 N HA -0.029 4.761 4.740 0.083 0.000 0.184 115 N C 1.736 177.220 175.510 -0.043 0.000 1.018 115 N CA 0.511 53.445 53.050 -0.193 0.000 0.858 115 N CB 0.063 38.263 38.487 -0.479 0.000 0.989 115 N HN 0.237 nan 8.380 nan 0.000 0.426 116 R N 0.652 121.148 120.500 -0.006 0.000 2.092 116 R HA -0.041 4.349 4.340 0.083 0.000 0.231 116 R C 2.030 178.404 176.300 0.123 0.000 1.119 116 R CA 0.832 56.980 56.100 0.079 0.000 0.970 116 R CB -0.057 30.272 30.300 0.048 0.000 0.864 116 R HN 0.281 nan 8.270 nan 0.000 0.440 117 Q N -0.057 119.785 119.800 0.070 0.000 2.079 117 Q HA -0.074 4.316 4.340 0.083 0.000 0.200 117 Q C 2.084 178.134 176.000 0.083 0.000 0.974 117 Q CA 1.665 57.507 55.803 0.065 0.000 0.840 117 Q CB -0.383 28.380 28.738 0.041 0.000 0.898 117 Q HN 0.284 nan 8.270 nan 0.000 0.430 118 T N 1.198 115.809 114.554 0.096 0.000 2.684 118 T HA -0.156 4.244 4.350 0.083 0.000 0.267 118 T C 1.489 176.276 174.700 0.145 0.000 1.036 118 T CA 1.347 63.517 62.100 0.117 0.000 1.148 118 T CB -0.406 68.549 68.868 0.145 0.000 0.863 118 T HN 0.244 nan 8.240 nan 0.000 0.436 119 F N 1.717 121.700 119.950 0.055 0.000 2.084 119 F HA -0.082 4.490 4.527 0.075 0.000 0.296 119 F C 2.287 178.122 175.800 0.059 0.000 1.111 119 F CA 0.721 58.754 58.000 0.054 0.000 1.224 119 F CB -0.735 38.293 39.000 0.046 0.000 0.991 119 F HN -0.102 nan 8.300 nan 0.000 0.471 120 V N 1.155 121.075 119.914 0.011 0.000 2.287 120 V HA -0.362 3.808 4.120 0.083 0.000 0.248 120 V C 2.180 178.244 176.094 -0.049 0.000 1.053 120 V CA 2.283 64.549 62.300 -0.057 0.000 1.027 120 V CB -0.876 30.969 31.823 0.038 0.000 0.646 120 V HN 0.391 nan 8.190 nan 0.000 0.447 121 N N 0.438 119.134 118.700 -0.007 0.000 2.270 121 N HA -0.108 4.682 4.740 0.083 0.000 0.181 121 N C 2.129 177.635 175.510 -0.007 0.000 1.016 121 N CA 1.637 54.697 53.050 0.016 0.000 0.870 121 N CB -0.351 38.157 38.487 0.033 0.000 0.979 121 N HN 0.665 nan 8.380 nan 0.000 0.431 122 S N 0.271 115.937 115.700 -0.057 0.000 2.406 122 S HA 0.080 4.600 4.470 0.083 0.000 0.228 122 S C 2.089 176.642 174.600 -0.077 0.000 1.020 122 S CA 0.817 58.993 58.200 -0.040 0.000 0.965 122 S CB -0.176 62.996 63.200 -0.047 0.000 0.798 122 S HN 0.278 nan 8.310 nan 0.000 0.488 123 A N 2.104 124.769 122.820 -0.259 0.000 1.873 123 A HA 0.153 4.523 4.320 0.083 0.000 0.215 123 A C 2.214 179.809 177.584 0.018 0.000 1.186 123 A CA 1.320 53.229 52.037 -0.213 0.000 0.616 123 A CB -0.827 17.949 19.000 -0.373 0.000 0.823 123 A HN 0.571 nan 8.150 nan 0.000 0.442 124 I N -0.861 119.741 120.570 0.052 0.000 2.127 124 I HA -0.282 3.938 4.170 0.083 0.000 0.241 124 I C 2.744 178.880 176.117 0.032 0.000 1.075 124 I CA 1.814 63.137 61.300 0.037 0.000 1.334 124 I CB -0.375 37.663 38.000 0.063 0.000 1.040 124 I HN 0.385 nan 8.210 nan 0.000 0.405 125 R N 0.672 121.202 120.500 0.051 0.000 2.083 125 R HA -0.242 4.148 4.340 0.083 0.000 0.237 125 R C 2.457 178.802 176.300 0.074 0.000 1.137 125 R CA 1.954 58.080 56.100 0.044 0.000 0.951 125 R CB -0.463 29.869 30.300 0.055 0.000 0.851 125 R HN 0.220 nan 8.270 nan 0.000 0.434 126 F N 1.182 121.129 119.950 -0.005 0.000 2.102 126 F HA -0.159 4.378 4.527 0.018 0.000 0.298 126 F C 2.050 177.925 175.800 0.124 0.000 1.105 126 F CA 1.539 59.589 58.000 0.083 0.000 1.239 126 F CB -0.127 38.930 39.000 0.096 0.000 0.991 126 F HN -0.010 nan 8.300 nan 0.000 0.474 127 L N -0.565 120.842 121.223 0.308 0.000 2.056 127 L HA -0.190 4.200 4.340 0.083 0.000 0.207 127 L C 2.614 179.555 176.870 0.118 0.000 1.078 127 L CA 0.904 55.895 54.840 0.251 0.000 0.749 127 L CB -0.673 41.449 42.059 0.106 0.000 0.901 127 L HN 0.002 nan 8.230 nan 0.000 0.433 128 R N 0.478 120.984 120.500 0.011 0.000 2.092 128 R HA -0.131 4.259 4.340 0.083 0.000 0.231 128 R C 2.137 178.364 176.300 -0.122 0.000 1.119 128 R CA 1.074 57.142 56.100 -0.053 0.000 0.970 128 R CB -0.506 29.756 30.300 -0.064 0.000 0.864 128 R HN 0.353 nan 8.270 nan 0.000 0.440 129 K N -0.161 120.113 120.400 -0.210 0.000 2.057 129 K HA -0.154 4.216 4.320 0.083 0.000 0.207 129 K C 1.031 177.304 176.600 -0.545 0.000 1.049 129 K CA 1.468 57.490 56.287 -0.443 0.000 0.931 129 K CB -0.031 32.048 32.500 -0.703 0.000 0.714 129 K HN 0.117 nan 8.250 nan 0.000 0.440 130 Y N 0.381 120.595 120.300 -0.144 0.000 2.457 130 Y HA 0.228 4.853 4.550 0.125 0.000 0.263 130 Y C 0.363 176.084 175.900 -0.298 0.000 1.164 130 Y CA -0.038 57.945 58.100 -0.196 0.000 1.274 130 Y CB 0.580 38.913 38.460 -0.211 0.000 1.097 130 Y HN -0.040 nan 8.280 nan 0.000 0.523 131 S N -0.164 115.470 115.700 -0.110 0.000 3.787 131 S HA -0.199 4.321 4.470 0.083 0.000 0.321 131 S C -0.355 174.129 174.600 -0.194 0.000 1.119 131 S CA -0.011 58.101 58.200 -0.146 0.000 0.918 131 S CB -2.136 60.965 63.200 -0.165 0.000 0.913 131 S HN 0.295 nan 8.310 nan 0.000 0.506 132 F N 1.546 121.482 119.950 -0.023 0.000 2.379 132 F HA 0.363 4.929 4.527 0.066 0.000 0.332 132 F C 1.507 177.295 175.800 -0.020 0.000 1.096 132 F CA -0.844 57.154 58.000 -0.003 0.000 1.105 132 F CB 0.649 39.645 39.000 -0.006 0.000 1.189 132 F HN 0.019 nan 8.300 nan 0.000 0.515 133 D N 1.268 121.799 120.400 0.218 0.000 2.339 133 D HA 0.235 4.925 4.640 0.083 0.000 0.217 133 D C 0.752 177.109 176.300 0.096 0.000 1.050 133 D CA 0.477 54.540 54.000 0.105 0.000 0.856 133 D CB 0.612 41.463 40.800 0.084 0.000 0.922 133 D HN 0.648 nan 8.370 nan 0.000 0.518 134 G N 0.297 109.180 108.800 0.138 0.000 2.441 134 G HA2 0.397 4.406 3.960 0.083 0.000 0.294 134 G HA3 0.397 4.406 3.960 0.083 0.000 0.294 134 G C -2.293 172.670 174.900 0.106 0.000 1.393 134 G CA -0.764 44.394 45.100 0.095 0.000 0.796 134 G HN 0.045 nan 8.290 nan 0.000 0.494 135 L N 0.343 121.669 121.223 0.170 0.000 2.365 135 L HA 0.835 5.225 4.340 0.083 0.000 0.273 135 L C -1.303 175.661 176.870 0.156 0.000 1.000 135 L CA -0.650 54.292 54.840 0.170 0.000 0.819 135 L CB 2.139 44.374 42.059 0.294 0.000 1.284 135 L HN 0.595 nan 8.230 nan 0.000 0.418 136 D N 3.705 124.201 120.400 0.159 0.000 2.391 136 D HA 0.429 5.119 4.640 0.083 0.000 0.245 136 D C -1.245 175.206 176.300 0.252 0.000 1.069 136 D CA -0.150 53.958 54.000 0.179 0.000 0.831 136 D CB 1.114 42.059 40.800 0.242 0.000 1.204 136 D HN 0.531 nan 8.370 nan 0.000 0.503 137 L N 3.496 124.865 121.223 0.243 0.000 2.265 137 L HA 0.385 4.775 4.340 0.083 0.000 0.288 137 L C -0.277 176.750 176.870 0.261 0.000 1.058 137 L CA -0.343 54.669 54.840 0.286 0.000 0.809 137 L CB 1.130 43.388 42.059 0.333 0.000 1.179 137 L HN 0.404 nan 8.230 nan 0.000 0.429 138 D N 2.135 122.671 120.400 0.228 0.000 2.980 138 D HA 0.072 4.762 4.640 0.083 0.000 0.333 138 D C -0.606 175.696 176.300 0.004 0.000 1.356 138 D CA -0.310 53.778 54.000 0.146 0.000 0.847 138 D CB 0.324 41.276 40.800 0.255 0.000 1.122 138 D HN 0.303 nan 8.370 nan 0.000 0.475 139 W N 2.197 123.250 121.300 -0.412 0.000 2.368 139 W HA 0.233 4.947 4.660 0.090 0.000 0.316 139 W C -0.413 175.778 176.519 -0.548 0.000 1.375 139 W CA -0.526 56.381 57.345 -0.730 0.000 1.261 139 W CB 0.256 28.923 29.460 -1.321 0.000 1.298 139 W HN 0.090 nan 8.180 nan 0.000 0.539 140 E N 6.786 126.899 120.200 -0.144 0.000 2.376 140 E HA 0.234 4.634 4.350 0.083 0.000 0.236 140 E C -1.473 174.723 176.600 -0.673 0.000 0.962 140 E CA -0.292 55.508 56.400 -1.000 0.000 0.768 140 E CB 0.702 29.765 29.700 -1.061 0.000 1.236 140 E HN 0.313 nan 8.360 nan 0.000 0.431 141 Y N 0.370 120.578 120.300 -0.154 0.000 2.597 141 Y HA 0.342 4.944 4.550 0.088 0.000 0.340 141 Y C -2.437 172.912 175.900 -0.919 0.000 1.097 141 Y CA -2.825 54.981 58.100 -0.490 0.000 1.037 141 Y CB 1.454 39.678 38.460 -0.393 0.000 1.305 141 Y HN 0.217 nan 8.280 nan 0.000 0.463 142 P HA 0.139 nan 4.420 nan 0.000 0.271 142 P C 0.681 177.557 177.300 -0.706 0.000 1.216 142 P CA 1.293 63.407 63.100 -1.642 0.000 0.771 142 P CB 1.126 31.517 31.700 -2.182 0.000 0.864 143 G N 1.828 110.412 108.800 -0.360 0.000 2.234 143 G HA2 -0.207 3.803 3.960 0.083 0.000 0.260 143 G HA3 -0.207 3.803 3.960 0.083 0.000 0.260 143 G C 0.244 175.109 174.900 -0.058 0.000 0.987 143 G CA 0.335 45.330 45.100 -0.176 0.000 0.625 143 G HN 0.661 nan 8.290 nan 0.000 0.532 144 S N -0.816 114.874 115.700 -0.016 0.000 2.740 144 S HA 0.669 5.189 4.470 0.083 0.000 0.300 144 S C 0.090 174.747 174.600 0.096 0.000 1.147 144 S CA -0.064 58.195 58.200 0.097 0.000 0.871 144 S CB 1.613 64.955 63.200 0.237 0.000 1.173 144 S HN 0.536 nan 8.310 nan 0.000 0.510 145 Q N -0.153 119.707 119.800 0.100 0.000 2.457 145 Q HA -0.235 4.155 4.340 0.083 0.000 0.283 145 Q C 0.844 176.823 176.000 -0.035 0.000 1.234 145 Q CA 1.289 57.087 55.803 -0.010 0.000 0.877 145 Q CB -1.977 26.662 28.738 -0.165 0.000 1.250 145 Q HN 1.491 nan 8.270 nan 0.000 0.481 146 G N -1.306 107.497 108.800 0.005 0.000 2.254 146 G HA2 -0.305 3.705 3.960 0.083 0.000 0.225 146 G HA3 -0.305 3.705 3.960 0.083 0.000 0.225 146 G C 0.124 175.041 174.900 0.029 0.000 1.003 146 G CA 0.486 45.585 45.100 -0.002 0.000 0.622 146 G HN 0.882 nan 8.290 nan 0.000 0.507 147 S N 3.573 119.315 115.700 0.070 0.000 2.531 147 S HA 0.547 5.066 4.470 0.083 0.000 0.279 147 S C -1.293 173.340 174.600 0.054 0.000 1.305 147 S CA -0.255 58.019 58.200 0.122 0.000 1.058 147 S CB 1.102 64.442 63.200 0.233 0.000 0.899 147 S HN 0.456 nan 8.310 nan 0.000 0.493 148 P HA 0.215 nan 4.420 nan 0.000 0.274 148 P C 0.557 177.854 177.300 -0.005 0.000 1.246 148 P CA -0.280 62.832 63.100 0.020 0.000 0.795 148 P CB 0.688 32.403 31.700 0.025 0.000 1.006 149 A N 1.853 124.663 122.820 -0.017 0.000 1.948 149 A HA -0.179 4.191 4.320 0.083 0.000 0.220 149 A C 2.041 179.603 177.584 -0.036 0.000 1.177 149 A CA 2.627 54.642 52.037 -0.035 0.000 0.636 149 A CB -1.965 17.019 19.000 -0.027 0.000 0.815 149 A HN 0.504 nan 8.150 nan 0.000 0.449 150 V N -2.171 117.736 119.914 -0.012 0.000 2.720 150 V HA -0.192 3.978 4.120 0.083 0.000 0.256 150 V C 1.470 177.565 176.094 0.002 0.000 1.082 150 V CA 2.248 64.546 62.300 -0.003 0.000 1.101 150 V CB -0.908 30.923 31.823 0.013 0.000 0.693 150 V HN 0.373 nan 8.190 nan 0.000 0.479 151 D N 0.657 121.057 120.400 -0.001 0.000 2.310 151 D HA -0.091 4.599 4.640 0.083 0.000 0.212 151 D C 2.018 178.228 176.300 -0.150 0.000 0.965 151 D CA 1.312 55.312 54.000 -0.001 0.000 0.879 151 D CB -0.093 40.736 40.800 0.048 0.000 0.921 151 D HN 0.651 nan 8.370 nan 0.000 0.510 152 K N 0.826 121.128 120.400 -0.165 0.000 2.025 152 K HA -0.162 4.208 4.320 0.083 0.000 0.207 152 K C 1.430 177.984 176.600 -0.077 0.000 1.049 152 K CA 1.199 57.367 56.287 -0.198 0.000 0.933 152 K CB 0.223 32.632 32.500 -0.152 0.000 0.714 152 K HN -0.088 nan 8.250 nan 0.000 0.438 153 E N -0.032 120.145 120.200 -0.037 0.000 2.230 153 E HA -0.010 4.390 4.350 0.083 0.000 0.192 153 E C 1.890 178.498 176.600 0.012 0.000 0.987 153 E CA 0.643 57.037 56.400 -0.010 0.000 0.841 153 E CB 0.145 29.838 29.700 -0.011 0.000 0.783 153 E HN 0.226 nan 8.360 nan 0.000 0.481 154 R N -0.454 120.068 120.500 0.038 0.000 2.189 154 R HA -0.017 4.373 4.340 0.083 0.000 0.218 154 R C 1.744 178.118 176.300 0.122 0.000 1.074 154 R CA 0.656 56.802 56.100 0.077 0.000 0.991 154 R CB -0.179 30.189 30.300 0.115 0.000 0.883 154 R HN 0.173 nan 8.270 nan 0.000 0.457 155 F N 1.361 121.271 119.950 -0.068 0.000 2.163 155 F HA -0.124 4.451 4.527 0.080 0.000 0.297 155 F C 1.964 177.731 175.800 -0.055 0.000 1.094 155 F CA 1.429 59.373 58.000 -0.093 0.000 1.290 155 F CB -0.359 38.400 39.000 -0.402 0.000 1.017 155 F HN -0.168 nan 8.300 nan 0.000 0.483 156 T N -0.476 114.022 114.554 -0.094 0.000 2.746 156 T HA -0.177 4.223 4.350 0.083 0.000 0.267 156 T C 1.881 176.494 174.700 -0.145 0.000 1.039 156 T CA 2.086 64.099 62.100 -0.146 0.000 1.142 156 T CB -0.641 68.201 68.868 -0.044 0.000 0.866 156 T HN 0.290 nan 8.240 nan 0.000 0.444 157 T N 2.351 116.858 114.554 -0.078 0.000 2.746 157 T HA -0.024 4.376 4.350 0.083 0.000 0.267 157 T C 1.900 176.555 174.700 -0.076 0.000 1.039 157 T CA 0.826 62.892 62.100 -0.056 0.000 1.142 157 T CB -0.460 68.398 68.868 -0.016 0.000 0.866 157 T HN 0.145 nan 8.240 nan 0.000 0.444 158 L N 1.404 122.577 121.223 -0.083 0.000 2.012 158 L HA -0.044 4.345 4.340 0.083 0.000 0.210 158 L C 2.403 179.176 176.870 -0.162 0.000 1.073 158 L CA 1.550 56.346 54.840 -0.072 0.000 0.748 158 L CB -0.738 41.314 42.059 -0.011 0.000 0.891 158 L HN 0.066 nan 8.230 nan 0.000 0.431 159 V N -0.498 119.230 119.914 -0.311 0.000 2.407 159 V HA -0.293 3.877 4.120 0.083 0.000 0.248 159 V C 2.598 178.569 176.094 -0.206 0.000 1.055 159 V CA 1.831 63.944 62.300 -0.312 0.000 1.049 159 V CB -0.592 30.981 31.823 -0.417 0.000 0.662 159 V HN 0.594 nan 8.190 nan 0.000 0.455 160 Q N 0.221 119.927 119.800 -0.158 0.000 2.079 160 Q HA -0.194 4.196 4.340 0.083 0.000 0.200 160 Q C 1.814 177.751 176.000 -0.105 0.000 0.974 160 Q CA 1.943 57.682 55.803 -0.107 0.000 0.840 160 Q CB -0.375 28.319 28.738 -0.073 0.000 0.898 160 Q HN 0.597 nan 8.270 nan 0.000 0.430 161 D N -0.317 120.025 120.400 -0.097 0.000 2.117 161 D HA -0.142 4.548 4.640 0.083 0.000 0.197 161 D C 1.815 178.031 176.300 -0.140 0.000 0.987 161 D CA 1.086 55.040 54.000 -0.077 0.000 0.829 161 D CB -0.126 40.654 40.800 -0.034 0.000 0.961 161 D HN 0.292 nan 8.370 nan 0.000 0.460 162 L N 0.401 121.484 121.223 -0.234 0.000 2.056 162 L HA -0.107 4.282 4.340 0.083 0.000 0.207 162 L C 2.497 178.975 176.870 -0.654 0.000 1.078 162 L CA 1.106 55.628 54.840 -0.529 0.000 0.749 162 L CB -0.357 41.358 42.059 -0.573 0.000 0.901 162 L HN -0.031 nan 8.230 nan 0.000 0.433 163 A N 0.278 122.882 122.820 -0.361 0.000 1.902 163 A HA -0.249 4.120 4.320 0.083 0.000 0.217 163 A C 2.010 179.550 177.584 -0.072 0.000 1.181 163 A CA 2.202 54.128 52.037 -0.184 0.000 0.623 163 A CB -0.884 18.058 19.000 -0.096 0.000 0.818 163 A HN 0.532 nan 8.150 nan 0.000 0.443 164 N N 0.045 118.703 118.700 -0.071 0.000 2.043 164 N HA -0.132 4.658 4.740 0.083 0.000 0.193 164 N C 2.038 177.563 175.510 0.025 0.000 1.037 164 N CA 1.147 54.189 53.050 -0.014 0.000 0.851 164 N CB -0.281 38.194 38.487 -0.020 0.000 1.027 164 N HN 0.496 nan 8.380 nan 0.000 0.422 165 A N 1.078 123.901 122.820 0.006 0.000 1.902 165 A HA -0.134 4.236 4.320 0.083 0.000 0.217 165 A C 1.753 179.495 177.584 0.263 0.000 1.181 165 A CA 1.218 53.313 52.037 0.097 0.000 0.623 165 A CB -0.683 18.362 19.000 0.075 0.000 0.818 165 A HN 0.197 nan 8.150 nan 0.000 0.443 166 F N -0.054 119.905 119.950 0.015 0.000 2.146 166 F HA -0.122 4.453 4.527 0.080 0.000 0.298 166 F C 2.582 178.394 175.800 0.020 0.000 1.096 166 F CA 1.069 59.080 58.000 0.019 0.000 1.275 166 F CB -1.178 37.836 39.000 0.024 0.000 1.008 166 F HN 0.455 nan 8.300 nan 0.000 0.480 167 Q N 0.269 120.201 119.800 0.220 0.000 2.084 167 Q HA -0.252 4.138 4.340 0.083 0.000 0.202 167 Q C 2.320 178.375 176.000 0.093 0.000 0.978 167 Q CA 1.807 57.685 55.803 0.126 0.000 0.844 167 Q CB -0.252 28.538 28.738 0.087 0.000 0.898 167 Q HN 0.532 nan 8.270 nan 0.000 0.426 168 Q N 0.042 119.897 119.800 0.091 0.000 2.084 168 Q HA -0.231 4.159 4.340 0.083 0.000 0.202 168 Q C 2.061 178.098 176.000 0.062 0.000 0.978 168 Q CA 1.534 57.377 55.803 0.066 0.000 0.844 168 Q CB -0.131 28.642 28.738 0.059 0.000 0.898 168 Q HN 0.386 nan 8.270 nan 0.000 0.426 169 E N -0.038 120.211 120.200 0.081 0.000 2.110 169 E HA -0.182 4.218 4.350 0.083 0.000 0.193 169 E C 1.746 178.363 176.600 0.028 0.000 0.988 169 E CA 1.106 57.537 56.400 0.051 0.000 0.804 169 E CB -0.086 29.646 29.700 0.053 0.000 0.745 169 E HN 0.472 nan 8.360 nan 0.000 0.458 170 A N 1.110 123.952 122.820 0.036 0.000 1.933 170 A HA -0.224 4.145 4.320 0.083 0.000 0.218 170 A C 2.160 179.757 177.584 0.021 0.000 1.175 170 A CA 1.732 53.781 52.037 0.020 0.000 0.628 170 A CB -0.555 18.465 19.000 0.032 0.000 0.814 170 A HN 0.387 nan 8.150 nan 0.000 0.444 171 Q N -0.272 119.545 119.800 0.029 0.000 2.083 171 Q HA -0.149 4.241 4.340 0.083 0.000 0.198 171 Q C 2.103 178.113 176.000 0.017 0.000 0.969 171 Q CA 2.245 58.062 55.803 0.024 0.000 0.838 171 Q CB -0.277 28.478 28.738 0.028 0.000 0.900 171 Q HN 0.741 nan 8.270 nan 0.000 0.436 172 T N -2.156 112.410 114.554 0.019 0.000 2.985 172 T HA -0.038 4.362 4.350 0.083 0.000 0.266 172 T C 1.886 176.590 174.700 0.007 0.000 1.076 172 T CA 1.134 63.242 62.100 0.013 0.000 1.135 172 T CB -0.146 68.731 68.868 0.016 0.000 0.890 172 T HN 0.317 nan 8.240 nan 0.000 0.480 173 S N 0.075 115.777 115.700 0.004 0.000 2.497 173 S HA 0.461 4.981 4.470 0.083 0.000 0.218 173 S C 2.056 176.652 174.600 -0.006 0.000 1.023 173 S CA 0.574 58.771 58.200 -0.004 0.000 0.913 173 S CB -0.420 62.774 63.200 -0.010 0.000 0.800 173 S HN 1.201 nan 8.310 nan 0.000 0.505 174 G N 1.458 110.257 108.800 -0.002 0.000 2.184 174 G HA2 -0.276 3.734 3.960 0.083 0.000 0.264 174 G HA3 -0.276 3.734 3.960 0.083 0.000 0.264 174 G C 0.019 174.914 174.900 -0.008 0.000 0.975 174 G CA 0.500 45.598 45.100 -0.003 0.000 0.642 174 G HN 0.613 nan 8.290 nan 0.000 0.536 175 K N 0.757 121.150 120.400 -0.013 0.000 2.107 175 K HA 0.399 4.768 4.320 0.083 0.000 0.251 175 K C 0.488 177.078 176.600 -0.016 0.000 1.012 175 K CA -0.530 55.745 56.287 -0.021 0.000 0.920 175 K CB 0.823 33.303 32.500 -0.033 0.000 1.033 175 K HN 0.377 nan 8.250 nan 0.000 0.478 176 E N 1.941 122.129 120.200 -0.018 0.000 2.415 176 E HA -0.072 4.328 4.350 0.083 0.000 0.263 176 E C -0.057 176.533 176.600 -0.016 0.000 0.995 176 E CA 0.124 56.518 56.400 -0.009 0.000 0.915 176 E CB 0.618 30.313 29.700 -0.008 0.000 0.951 176 E HN 0.263 nan 8.360 nan 0.000 0.449 177 R N 3.554 124.057 120.500 0.005 0.000 2.538 177 R HA -0.014 4.376 4.340 0.083 0.000 0.282 177 R C -0.262 176.019 176.300 -0.031 0.000 1.009 177 R CA -0.220 55.883 56.100 0.006 0.000 1.063 177 R CB 0.254 30.591 30.300 0.063 0.000 0.945 177 R HN 0.465 nan 8.270 nan 0.000 0.414 178 L N 5.507 126.626 121.223 -0.175 0.000 2.485 178 L HA 0.056 4.446 4.340 0.083 0.000 0.275 178 L C 0.334 177.166 176.870 -0.064 0.000 1.207 178 L CA 0.029 54.677 54.840 -0.321 0.000 0.855 178 L CB 0.397 41.847 42.059 -1.015 0.000 1.114 178 L HN 0.535 nan 8.230 nan 0.000 0.485 179 L N 3.629 124.888 121.223 0.060 0.000 2.418 179 L HA 0.383 4.772 4.340 0.083 0.000 0.265 179 L C -0.401 176.629 176.870 0.267 0.000 1.143 179 L CA -0.399 54.563 54.840 0.203 0.000 0.809 179 L CB 1.225 43.444 42.059 0.267 0.000 1.124 179 L HN 0.387 nan 8.230 nan 0.000 0.456 180 L N 2.184 123.521 121.223 0.190 0.000 2.406 180 L HA 0.571 4.961 4.340 0.083 0.000 0.272 180 L C -0.338 176.436 176.870 -0.159 0.000 0.980 180 L CA 0.200 55.110 54.840 0.116 0.000 0.831 180 L CB 1.744 43.867 42.059 0.106 0.000 1.253 180 L HN 0.735 nan 8.230 nan 0.000 0.406 181 S N 3.332 118.882 115.700 -0.250 0.000 2.740 181 S HA 1.051 5.571 4.470 0.083 0.000 0.300 181 S C -0.801 173.729 174.600 -0.116 0.000 1.147 181 S CA -0.281 57.643 58.200 -0.459 0.000 0.871 181 S CB 1.880 64.395 63.200 -1.142 0.000 1.173 181 S HN 1.248 nan 8.310 nan 0.000 0.510 182 A N -0.125 122.664 122.820 -0.051 0.000 2.547 182 A HA 0.853 5.223 4.320 0.083 0.000 0.297 182 A C -0.623 177.023 177.584 0.102 0.000 1.056 182 A CA -0.446 51.663 52.037 0.119 0.000 0.688 182 A CB 1.142 20.287 19.000 0.242 0.000 1.282 182 A HN 1.809 nan 8.150 nan 0.000 0.400 183 A N 1.387 124.308 122.820 0.168 0.000 2.269 183 A HA 0.623 4.993 4.320 0.083 0.000 0.302 183 A C 0.190 177.778 177.584 0.008 0.000 1.266 183 A CA 0.032 52.144 52.037 0.125 0.000 0.894 183 A CB -0.277 18.851 19.000 0.213 0.000 1.147 183 A HN 2.152 nan 8.150 nan 0.000 0.537 184 V N 0.858 120.664 119.914 -0.179 0.000 2.815 184 V HA 0.828 4.998 4.120 0.083 0.000 0.314 184 V C -2.735 173.166 176.094 -0.321 0.000 1.064 184 V CA -2.548 59.556 62.300 -0.327 0.000 0.952 184 V CB 1.875 33.269 31.823 -0.715 0.000 1.020 184 V HN 0.701 nan 8.190 nan 0.000 0.439 185 P HA 0.343 nan 4.420 nan 0.000 0.276 185 P C 0.196 177.492 177.300 -0.008 0.000 1.244 185 P CA -0.008 63.012 63.100 -0.134 0.000 0.801 185 P CB 1.936 33.510 31.700 -0.210 0.000 1.006 186 A N 2.306 125.102 122.820 -0.040 0.000 1.997 186 A HA 0.262 4.632 4.320 0.083 0.000 0.212 186 A C 1.444 179.155 177.584 0.212 0.000 1.178 186 A CA 0.779 52.884 52.037 0.113 0.000 0.698 186 A CB -1.059 17.902 19.000 -0.064 0.000 0.842 186 A HN 0.642 nan 8.150 nan 0.000 0.458 187 G N -0.131 108.753 108.800 0.139 0.000 2.313 187 G HA2 0.233 4.243 3.960 0.083 0.000 0.250 187 G HA3 0.233 4.243 3.960 0.083 0.000 0.250 187 G C 0.529 175.448 174.900 0.031 0.000 1.281 187 G CA 0.386 45.547 45.100 0.102 0.000 0.917 187 G HN 0.551 nan 8.290 nan 0.000 0.501 188 Q N 1.908 121.711 119.800 0.005 0.000 2.112 188 Q HA -0.193 4.197 4.340 0.083 0.000 0.206 188 Q C 2.307 178.256 176.000 -0.084 0.000 0.987 188 Q CA 2.233 58.011 55.803 -0.042 0.000 0.858 188 Q CB -0.215 28.500 28.738 -0.038 0.000 0.905 188 Q HN 0.610 nan 8.270 nan 0.000 0.420 189 T N -0.084 114.379 114.554 -0.151 0.000 2.684 189 T HA -0.191 4.209 4.350 0.083 0.000 0.267 189 T C 1.363 175.959 174.700 -0.173 0.000 1.036 189 T CA 1.768 63.741 62.100 -0.211 0.000 1.148 189 T CB -0.516 68.146 68.868 -0.344 0.000 0.863 189 T HN 0.462 nan 8.240 nan 0.000 0.436 190 Y N 0.635 120.852 120.300 -0.139 0.000 2.200 190 Y HA -0.124 4.478 4.550 0.086 0.000 0.290 190 Y C 2.689 178.573 175.900 -0.027 0.000 1.137 190 Y CA 0.230 58.217 58.100 -0.189 0.000 1.163 190 Y CB -0.406 37.794 38.460 -0.433 0.000 0.988 190 Y HN -0.002 nan 8.280 nan 0.000 0.518 191 V N 0.122 120.096 119.914 0.100 0.000 2.295 191 V HA -0.297 3.873 4.120 0.083 0.000 0.246 191 V C 1.654 177.780 176.094 0.052 0.000 1.049 191 V CA 2.063 64.383 62.300 0.033 0.000 1.024 191 V CB -0.532 31.173 31.823 -0.197 0.000 0.648 191 V HN 0.406 nan 8.190 nan 0.000 0.447 192 D N 0.511 120.898 120.400 -0.023 0.000 2.144 192 D HA -0.090 4.600 4.640 0.083 0.000 0.200 192 D C 2.170 178.455 176.300 -0.024 0.000 0.978 192 D CA 1.635 55.610 54.000 -0.042 0.000 0.833 192 D CB -0.257 40.507 40.800 -0.059 0.000 0.961 192 D HN 0.463 nan 8.370 nan 0.000 0.470 193 A N -0.002 122.812 122.820 -0.010 0.000 2.014 193 A HA 0.174 4.544 4.320 0.083 0.000 0.218 193 A C 2.028 179.553 177.584 -0.099 0.000 1.163 193 A CA 1.650 53.664 52.037 -0.039 0.000 0.652 193 A CB -0.077 18.910 19.000 -0.022 0.000 0.808 193 A HN 0.309 nan 8.150 nan 0.000 0.449 194 G N -2.790 105.943 108.800 -0.111 0.000 3.581 194 G HA2 0.427 4.437 3.960 0.083 0.000 0.248 194 G HA3 0.427 4.437 3.960 0.083 0.000 0.248 194 G C -0.466 174.038 174.900 -0.661 0.000 1.037 194 G CA -0.103 44.724 45.100 -0.455 0.000 0.902 194 G HN 0.246 nan 8.290 nan 0.000 0.512 195 Y N 1.078 121.311 120.300 -0.112 0.000 2.326 195 Y HA 0.435 5.034 4.550 0.082 0.000 0.329 195 Y C -0.082 175.785 175.900 -0.055 0.000 0.973 195 Y CA -1.360 56.722 58.100 -0.030 0.000 1.162 195 Y CB 1.506 39.972 38.460 0.011 0.000 1.147 195 Y HN 0.000 nan 8.280 nan 0.000 0.456 196 E N 3.309 123.575 120.200 0.109 0.000 1.856 196 E HA 0.124 4.524 4.350 0.083 0.000 0.263 196 E C 0.638 177.281 176.600 0.073 0.000 1.137 196 E CA -0.101 56.327 56.400 0.045 0.000 1.007 196 E CB 0.659 30.375 29.700 0.027 0.000 1.117 196 E HN 0.607 nan 8.360 nan 0.000 0.438 197 V N 2.209 122.131 119.914 0.012 0.000 2.250 197 V HA -0.366 3.803 4.120 0.083 0.000 0.250 197 V C 2.117 178.252 176.094 0.068 0.000 1.060 197 V CA 2.280 64.585 62.300 0.009 0.000 1.030 197 V CB -0.331 31.336 31.823 -0.260 0.000 0.643 197 V HN 0.710 nan 8.190 nan 0.000 0.445 198 D N -0.257 120.155 120.400 0.021 0.000 2.123 198 D HA -0.206 4.484 4.640 0.083 0.000 0.196 198 D C 2.197 178.523 176.300 0.044 0.000 0.992 198 D CA 1.602 55.622 54.000 0.033 0.000 0.833 198 D CB 0.084 40.890 40.800 0.010 0.000 0.954 198 D HN 0.512 nan 8.370 nan 0.000 0.455 199 K N 0.454 120.876 120.400 0.037 0.000 2.001 199 K HA -0.099 4.271 4.320 0.083 0.000 0.208 199 K C 2.497 179.117 176.600 0.034 0.000 1.048 199 K CA 1.405 57.708 56.287 0.027 0.000 0.932 199 K CB -0.352 32.156 32.500 0.012 0.000 0.715 199 K HN 0.365 nan 8.250 nan 0.000 0.437 200 I N -1.301 119.306 120.570 0.061 0.000 2.394 200 I HA -0.115 4.105 4.170 0.083 0.000 0.251 200 I C 2.349 178.517 176.117 0.085 0.000 1.136 200 I CA 1.305 62.638 61.300 0.056 0.000 1.425 200 I CB -0.538 37.534 38.000 0.120 0.000 1.079 200 I HN -0.055 nan 8.210 nan 0.000 0.425 201 A N 1.151 124.049 122.820 0.130 0.000 1.978 201 A HA -0.181 4.189 4.320 0.083 0.000 0.220 201 A C 2.307 179.942 177.584 0.085 0.000 1.170 201 A CA 1.495 53.612 52.037 0.134 0.000 0.636 201 A CB -0.542 18.554 19.000 0.161 0.000 0.810 201 A HN 0.571 nan 8.150 nan 0.000 0.448 202 Q N -0.002 119.835 119.800 0.062 0.000 2.224 202 Q HA -0.081 4.309 4.340 0.083 0.000 0.203 202 Q C 0.985 177.007 176.000 0.035 0.000 0.970 202 Q CA 1.096 56.926 55.803 0.046 0.000 0.865 202 Q CB -0.344 28.414 28.738 0.032 0.000 0.922 202 Q HN 0.683 nan 8.270 nan 0.000 0.445 203 N N -0.290 118.422 118.700 0.020 0.000 2.325 203 N HA 0.113 4.903 4.740 0.083 0.000 0.182 203 N C 0.123 175.633 175.510 0.001 0.000 1.088 203 N CA 0.127 53.176 53.050 -0.001 0.000 0.879 203 N CB 0.788 39.250 38.487 -0.042 0.000 0.983 203 N HN 0.179 nan 8.380 nan 0.000 0.471 204 L N 0.964 122.198 121.223 0.017 0.000 2.307 204 L HA 0.232 4.622 4.340 0.083 0.000 0.282 204 L C 1.097 177.991 176.870 0.041 0.000 1.051 204 L CA -0.516 54.326 54.840 0.003 0.000 0.804 204 L CB 1.394 43.453 42.059 0.000 0.000 1.197 204 L HN -0.146 nan 8.230 nan 0.000 0.431 205 D N 2.187 122.608 120.400 0.036 0.000 2.149 205 D HA -0.027 4.662 4.640 0.083 0.000 0.201 205 D C -0.144 176.333 176.300 0.295 0.000 0.972 205 D CA 1.612 55.714 54.000 0.169 0.000 0.835 205 D CB 0.285 41.236 40.800 0.252 0.000 0.966 205 D HN 0.331 nan 8.370 nan 0.000 0.476 206 F N -2.046 117.924 119.950 0.032 0.000 2.693 206 F HA 0.507 5.083 4.527 0.082 0.000 0.309 206 F C -1.361 174.444 175.800 0.007 0.000 1.129 206 F CA -1.430 56.570 58.000 0.001 0.000 0.948 206 F CB 1.184 40.151 39.000 -0.056 0.000 1.315 206 F HN -0.423 nan 8.300 nan 0.000 0.447 207 V N 1.875 121.878 119.914 0.147 0.000 2.378 207 V HA 0.344 4.514 4.120 0.083 0.000 0.288 207 V C -0.874 175.221 176.094 0.001 0.000 1.016 207 V CA -0.917 61.374 62.300 -0.015 0.000 0.840 207 V CB 1.375 33.138 31.823 -0.101 0.000 0.994 207 V HN 0.782 nan 8.190 nan 0.000 0.431 208 N N 4.370 123.085 118.700 0.024 0.000 2.555 208 N HA 0.316 5.106 4.740 0.083 0.000 0.244 208 N C -0.522 174.926 175.510 -0.104 0.000 1.114 208 N CA -0.506 52.598 53.050 0.090 0.000 0.963 208 N CB 0.806 39.470 38.487 0.294 0.000 1.276 208 N HN 0.543 nan 8.380 nan 0.000 0.510 209 L N 2.889 123.980 121.223 -0.221 0.000 2.433 209 L HA 0.173 4.563 4.340 0.083 0.000 0.275 209 L C 0.031 176.668 176.870 -0.388 0.000 1.128 209 L CA 0.308 54.906 54.840 -0.404 0.000 0.875 209 L CB 0.274 42.094 42.059 -0.398 0.000 1.171 209 L HN 0.546 nan 8.230 nan 0.000 0.463 210 M N 6.362 125.666 119.600 -0.492 0.000 3.436 210 M HA 0.185 4.715 4.480 0.083 0.000 0.240 210 M C 0.747 176.416 176.300 -1.052 0.000 1.469 210 M CA -0.038 54.721 55.300 -0.901 0.000 1.622 210 M CB -0.015 32.282 32.600 -0.504 0.000 1.098 210 M HN 0.798 nan 8.290 nan 0.000 0.568 211 A N 3.457 125.752 122.820 -0.874 0.000 3.077 211 A HA 0.370 4.740 4.320 0.083 0.000 0.255 211 A C -0.695 176.730 177.584 -0.263 0.000 1.728 211 A CA -0.107 51.691 52.037 -0.398 0.000 1.383 211 A CB -0.968 18.004 19.000 -0.047 0.000 1.097 211 A HN 0.743 nan 8.150 nan 0.000 0.634 212 Y N -4.546 115.543 120.300 -0.353 0.000 2.871 212 Y HA 0.495 5.095 4.550 0.082 0.000 0.331 212 Y C -0.217 175.518 175.900 -0.274 0.000 1.378 212 Y CA -1.781 56.230 58.100 -0.149 0.000 1.079 212 Y CB 0.134 38.612 38.460 0.030 0.000 1.441 212 Y HN 0.187 nan 8.280 nan 0.000 0.446 213 D N -0.534 120.060 120.400 0.323 0.000 2.945 213 D HA -0.203 4.487 4.640 0.083 0.000 0.225 213 D C 0.424 176.898 176.300 0.289 0.000 1.158 213 D CA 1.167 55.383 54.000 0.360 0.000 0.805 213 D CB -1.430 39.571 40.800 0.335 0.000 1.098 213 D HN 0.547 nan 8.370 nan 0.000 0.426 214 F N 0.051 120.149 119.950 0.247 0.000 2.234 214 F HA -0.051 4.527 4.527 0.085 0.000 0.299 214 F C 1.625 177.344 175.800 -0.136 0.000 1.087 214 F CA 1.119 59.133 58.000 0.022 0.000 1.340 214 F CB 0.172 39.107 39.000 -0.107 0.000 1.031 214 F HN 0.138 nan 8.300 nan 0.000 0.500 215 H N -1.637 117.714 119.070 0.468 0.000 2.851 215 H HA 0.666 5.272 4.556 0.083 0.000 0.372 215 H C 0.130 175.373 175.328 -0.143 0.000 1.158 215 H CA -0.494 55.696 56.048 0.236 0.000 1.159 215 H CB 1.554 31.452 29.762 0.227 0.000 1.757 215 H HN 0.053 nan 8.280 nan 0.000 0.546 216 G N -0.563 107.783 108.800 -0.756 0.000 2.600 216 G HA2 0.232 4.242 3.960 0.083 0.000 0.293 216 G HA3 0.232 4.242 3.960 0.083 0.000 0.293 216 G C 0.305 174.342 174.900 -1.439 0.000 1.408 216 G CA -0.133 44.008 45.100 -1.598 0.000 0.782 216 G HN 0.468 nan 8.290 nan 0.000 0.482 217 S N -1.281 113.682 115.700 -1.227 0.000 2.595 217 S HA -0.094 4.426 4.470 0.083 0.000 0.235 217 S C 1.579 176.045 174.600 -0.224 0.000 0.974 217 S CA 1.519 59.293 58.200 -0.709 0.000 0.942 217 S CB -0.662 62.227 63.200 -0.518 0.000 0.766 217 S HN 0.860 nan 8.310 nan 0.000 0.536 218 W N 1.306 122.613 121.300 0.012 0.000 2.800 218 W HA 0.428 5.138 4.660 0.083 0.000 0.249 218 W C 0.344 176.925 176.519 0.103 0.000 1.294 218 W CA -0.626 56.748 57.345 0.049 0.000 1.402 218 W CB -0.533 28.951 29.460 0.041 0.000 1.126 218 W HN 0.156 nan 8.180 nan 0.000 0.652 219 E N 1.017 121.212 120.200 -0.009 0.000 2.248 219 E HA 0.174 4.574 4.350 0.083 0.000 0.272 219 E C 0.607 177.267 176.600 0.099 0.000 1.008 219 E CA -0.654 55.810 56.400 0.106 0.000 0.856 219 E CB 1.240 30.987 29.700 0.078 0.000 1.120 219 E HN 0.043 nan 8.360 nan 0.000 0.397 220 K N 0.434 120.864 120.400 0.049 0.000 2.487 220 K HA 0.047 4.417 4.320 0.083 0.000 0.192 220 K C 0.308 176.850 176.600 -0.097 0.000 1.027 220 K CA 0.172 56.461 56.287 0.003 0.000 1.054 220 K CB 0.026 32.527 32.500 0.002 0.000 0.824 220 K HN 0.297 nan 8.250 nan 0.000 0.510 221 V N -2.508 117.288 119.914 -0.195 0.000 3.078 221 V HA 0.368 4.538 4.120 0.083 0.000 0.311 221 V C -0.036 175.557 176.094 -0.834 0.000 1.138 221 V CA -1.283 60.766 62.300 -0.419 0.000 1.007 221 V CB 1.497 33.112 31.823 -0.347 0.000 1.045 221 V HN 0.148 nan 8.190 nan 0.000 0.432 222 T N -0.026 113.781 114.554 -1.245 0.000 2.926 222 T HA 0.696 5.096 4.350 0.083 0.000 0.307 222 T C 0.277 174.159 174.700 -1.363 0.000 1.059 222 T CA 0.368 61.208 62.100 -2.100 0.000 1.122 222 T CB 0.795 68.113 68.868 -2.583 0.000 0.972 222 T HN 2.078 nan 8.240 nan 0.000 0.545 223 G N 0.662 108.827 108.800 -1.058 0.000 2.703 223 G HA2 0.398 4.408 3.960 0.083 0.000 0.294 223 G HA3 0.398 4.408 3.960 0.083 0.000 0.294 223 G C -1.529 173.474 174.900 0.171 0.000 1.451 223 G CA -0.827 43.964 45.100 -0.515 0.000 0.869 223 G HN 0.971 nan 8.290 nan 0.000 0.516 224 H N 1.029 120.263 119.070 0.273 0.000 2.610 224 H HA 0.133 4.739 4.556 0.083 0.000 0.336 224 H C 1.444 177.062 175.328 0.484 0.000 1.087 224 H CA 0.080 56.383 56.048 0.426 0.000 1.405 224 H CB 1.645 31.584 29.762 0.296 0.000 1.460 224 H HN 0.606 nan 8.280 nan 0.000 0.538 225 N N 2.244 121.053 118.700 0.182 0.000 2.149 225 N HA -0.184 4.606 4.740 0.083 0.000 0.188 225 N C 0.012 175.840 175.510 0.530 0.000 1.019 225 N CA 1.495 54.723 53.050 0.297 0.000 0.857 225 N CB 0.220 38.747 38.487 0.067 0.000 0.997 225 N HN 0.313 nan 8.380 nan 0.000 0.426 226 S N -0.241 115.902 115.700 0.739 0.000 2.605 226 S HA 0.323 4.843 4.470 0.083 0.000 0.142 226 S C -2.953 171.836 174.600 0.314 0.000 1.452 226 S CA -1.195 57.376 58.200 0.619 0.000 1.240 226 S CB 0.459 63.931 63.200 0.454 0.000 1.538 226 S HN 0.138 nan 8.310 nan 0.000 0.394 227 P HA 0.192 nan 4.420 nan 0.000 0.279 227 P C 0.842 177.978 177.300 -0.273 0.000 1.239 227 P CA -0.589 62.422 63.100 -0.149 0.000 0.789 227 P CB 1.247 32.911 31.700 -0.060 0.000 0.933 228 L N 3.599 124.610 121.223 -0.353 0.000 2.072 228 L HA 0.061 4.451 4.340 0.083 0.000 0.205 228 L C 0.252 176.630 176.870 -0.820 0.000 1.079 228 L CA 1.775 56.227 54.840 -0.647 0.000 0.752 228 L CB -0.843 40.754 42.059 -0.769 0.000 0.906 228 L HN 0.314 nan 8.230 nan 0.000 0.436 229 Y N -1.427 118.761 120.300 -0.186 0.000 2.665 229 Y HA 0.479 5.079 4.550 0.084 0.000 0.336 229 Y C 0.090 175.920 175.900 -0.117 0.000 1.085 229 Y CA -1.661 56.353 58.100 -0.142 0.000 1.096 229 Y CB 0.620 39.026 38.460 -0.089 0.000 1.301 229 Y HN -0.130 nan 8.280 nan 0.000 0.493 230 K N 0.331 120.793 120.400 0.103 0.000 2.107 230 K HA 0.505 4.875 4.320 0.083 0.000 0.251 230 K C -0.643 175.986 176.600 0.048 0.000 1.012 230 K CA -0.795 55.516 56.287 0.040 0.000 0.920 230 K CB 0.647 33.162 32.500 0.025 0.000 1.033 230 K HN 0.429 nan 8.250 nan 0.000 0.478 231 R N 1.412 121.931 120.500 0.031 0.000 2.490 231 R HA 0.033 4.423 4.340 0.083 0.000 0.278 231 R C 0.819 177.125 176.300 0.010 0.000 1.069 231 R CA -0.327 55.786 56.100 0.021 0.000 1.080 231 R CB 0.324 30.630 30.300 0.009 0.000 1.030 231 R HN 0.729 nan 8.270 nan 0.000 0.491 232 Q N 1.418 121.220 119.800 0.004 0.000 2.152 232 Q HA -0.207 4.183 4.340 0.083 0.000 0.206 232 Q C 1.544 177.541 176.000 -0.006 0.000 0.985 232 Q CA 1.865 57.665 55.803 -0.005 0.000 0.863 232 Q CB 0.140 28.874 28.738 -0.008 0.000 0.904 232 Q HN 0.594 nan 8.270 nan 0.000 0.422 233 E N 0.843 121.039 120.200 -0.007 0.000 2.511 233 E HA -0.046 4.354 4.350 0.083 0.000 0.196 233 E C -0.361 176.232 176.600 -0.011 0.000 1.066 233 E CA 0.320 56.714 56.400 -0.011 0.000 0.871 233 E CB 0.074 29.764 29.700 -0.017 0.000 0.863 233 E HN 0.374 nan 8.360 nan 0.000 0.520 234 E N 0.966 121.163 120.200 -0.005 0.000 2.343 234 E HA 0.325 4.725 4.350 0.083 0.000 0.269 234 E C -0.664 175.938 176.600 0.003 0.000 1.047 234 E CA -0.227 56.173 56.400 0.001 0.000 0.874 234 E CB 1.376 31.083 29.700 0.013 0.000 1.033 234 E HN 0.026 nan 8.360 nan 0.000 0.409 235 S N 0.634 116.337 115.700 0.005 0.000 2.671 235 S HA 0.698 5.218 4.470 0.083 0.000 0.277 235 S C -0.007 174.597 174.600 0.007 0.000 1.165 235 S CA 0.155 58.358 58.200 0.004 0.000 0.822 235 S CB 1.244 64.444 63.200 -0.001 0.000 1.150 235 S HN 0.875 nan 8.310 nan 0.000 0.479 236 G N 1.770 110.573 108.800 0.004 0.000 2.564 236 G HA2 -0.075 3.934 3.960 0.083 0.000 0.273 236 G HA3 -0.075 3.934 3.960 0.083 0.000 0.273 236 G C 1.135 176.040 174.900 0.008 0.000 1.242 236 G CA 0.517 45.619 45.100 0.004 0.000 0.951 236 G HN 1.820 nan 8.290 nan 0.000 0.564 237 A N -0.756 122.069 122.820 0.009 0.000 1.978 237 A HA 0.224 4.594 4.320 0.083 0.000 0.220 237 A C 3.015 180.617 177.584 0.029 0.000 1.170 237 A CA 3.526 55.569 52.037 0.012 0.000 0.636 237 A CB -1.007 17.996 19.000 0.006 0.000 0.810 237 A HN 2.347 nan 8.150 nan 0.000 0.448 238 A N -0.200 122.644 122.820 0.039 0.000 1.972 238 A HA 0.174 4.543 4.320 0.083 0.000 0.219 238 A C 2.311 179.926 177.584 0.052 0.000 1.169 238 A CA 1.777 53.854 52.037 0.067 0.000 0.635 238 A CB -0.823 18.213 19.000 0.061 0.000 0.810 238 A HN 1.145 nan 8.150 nan 0.000 0.446 239 A N 0.040 122.877 122.820 0.028 0.000 2.239 239 A HA 0.140 4.509 4.320 0.083 0.000 0.209 239 A C 1.962 179.547 177.584 0.002 0.000 1.171 239 A CA 1.524 53.570 52.037 0.016 0.000 0.768 239 A CB -0.591 18.417 19.000 0.012 0.000 0.790 239 A HN 0.931 nan 8.150 nan 0.000 0.478 240 S N -1.231 114.470 115.700 0.002 0.000 2.559 240 S HA 0.320 4.840 4.470 0.083 0.000 0.226 240 S C 0.401 174.980 174.600 -0.035 0.000 1.000 240 S CA -0.298 57.899 58.200 -0.006 0.000 0.948 240 S CB -0.300 62.911 63.200 0.017 0.000 0.870 240 S HN 0.317 nan 8.310 nan 0.000 0.497 241 L N 3.727 124.910 121.223 -0.066 0.000 2.583 241 L HA 0.420 4.810 4.340 0.083 0.000 0.239 241 L C -0.345 176.106 176.870 -0.699 0.000 1.347 241 L CA -0.392 54.354 54.840 -0.157 0.000 1.246 241 L CB -1.185 40.839 42.059 -0.059 0.000 1.496 241 L HN 0.520 nan 8.230 nan 0.000 0.413 242 N N -2.373 115.739 118.700 -0.979 0.000 2.823 242 N HA 0.247 5.037 4.740 0.083 0.000 0.251 242 N C 0.302 175.299 175.510 -0.855 0.000 1.392 242 N CA -0.969 51.423 53.050 -1.097 0.000 0.864 242 N CB 1.177 39.399 38.487 -0.442 0.000 1.481 242 N HN -0.239 nan 8.380 nan 0.000 0.508 243 V N -0.068 119.497 119.914 -0.582 0.000 2.282 243 V HA -0.274 3.896 4.120 0.083 0.000 0.249 243 V C 1.800 177.785 176.094 -0.180 0.000 1.057 243 V CA 2.497 64.684 62.300 -0.188 0.000 1.032 243 V CB -0.910 30.754 31.823 -0.266 0.000 0.645 243 V HN 0.942 nan 8.190 nan 0.000 0.447 244 D N 0.183 120.382 120.400 -0.335 0.000 2.123 244 D HA -0.180 4.510 4.640 0.083 0.000 0.196 244 D C 2.079 178.423 176.300 0.073 0.000 0.992 244 D CA 1.682 55.621 54.000 -0.102 0.000 0.833 244 D CB -0.198 40.597 40.800 -0.008 0.000 0.954 244 D HN 0.392 nan 8.370 nan 0.000 0.455 245 A N 0.287 123.118 122.820 0.018 0.000 1.933 245 A HA 0.072 4.442 4.320 0.083 0.000 0.218 245 A C 2.368 180.023 177.584 0.117 0.000 1.175 245 A CA 2.125 54.197 52.037 0.059 0.000 0.628 245 A CB -1.018 17.989 19.000 0.013 0.000 0.814 245 A HN 0.337 nan 8.150 nan 0.000 0.444 246 A N -0.587 122.330 122.820 0.161 0.000 1.873 246 A HA 0.017 4.387 4.320 0.083 0.000 0.215 246 A C 2.237 180.013 177.584 0.319 0.000 1.186 246 A CA 1.741 53.950 52.037 0.285 0.000 0.616 246 A CB -0.929 18.293 19.000 0.369 0.000 0.823 246 A HN 0.361 nan 8.150 nan 0.000 0.442 247 V N 0.092 120.151 119.914 0.242 0.000 2.295 247 V HA -0.266 3.904 4.120 0.083 0.000 0.246 247 V C 2.753 178.988 176.094 0.234 0.000 1.049 247 V CA 2.056 64.508 62.300 0.253 0.000 1.024 247 V CB -0.756 31.241 31.823 0.290 0.000 0.648 247 V HN 0.543 nan 8.190 nan 0.000 0.447 248 Q N -0.323 119.593 119.800 0.193 0.000 2.135 248 Q HA -0.283 4.107 4.340 0.083 0.000 0.204 248 Q C 2.236 178.298 176.000 0.104 0.000 0.981 248 Q CA 2.030 57.916 55.803 0.138 0.000 0.856 248 Q CB -0.384 28.424 28.738 0.117 0.000 0.902 248 Q HN 0.769 nan 8.270 nan 0.000 0.425 249 Q N -0.586 119.277 119.800 0.104 0.000 2.020 249 Q HA -0.186 4.204 4.340 0.083 0.000 0.202 249 Q C 1.734 177.696 176.000 -0.063 0.000 0.982 249 Q CA 1.462 57.266 55.803 0.002 0.000 0.838 249 Q CB -0.162 28.564 28.738 -0.020 0.000 0.899 249 Q HN 0.385 nan 8.270 nan 0.000 0.423 250 W N 0.622 121.933 121.300 0.018 0.000 2.374 250 W HA -0.076 4.635 4.660 0.084 0.000 0.288 250 W C 1.990 178.523 176.519 0.023 0.000 1.218 250 W CA 0.689 58.041 57.345 0.012 0.000 1.245 250 W CB -0.092 29.371 29.460 0.005 0.000 1.126 250 W HN 0.210 nan 8.180 nan 0.000 0.545 251 L N -0.518 120.826 121.223 0.201 0.000 2.072 251 L HA -0.182 4.207 4.340 0.083 0.000 0.205 251 L C 2.768 179.678 176.870 0.065 0.000 1.079 251 L CA 1.005 55.922 54.840 0.128 0.000 0.752 251 L CB -0.969 41.154 42.059 0.107 0.000 0.906 251 L HN -0.048 nan 8.230 nan 0.000 0.436 252 Q N 1.122 120.944 119.800 0.037 0.000 2.170 252 Q HA -0.206 4.184 4.340 0.083 0.000 0.203 252 Q C 1.724 177.710 176.000 -0.024 0.000 0.976 252 Q CA 1.530 57.336 55.803 0.004 0.000 0.858 252 Q CB 0.091 28.825 28.738 -0.007 0.000 0.907 252 Q HN 0.446 nan 8.270 nan 0.000 0.433 253 K N -1.307 119.055 120.400 -0.063 0.000 2.487 253 K HA 0.073 4.443 4.320 0.083 0.000 0.192 253 K C 0.723 177.297 176.600 -0.042 0.000 1.027 253 K CA 0.514 56.743 56.287 -0.097 0.000 1.054 253 K CB 0.387 32.747 32.500 -0.233 0.000 0.824 253 K HN 0.380 nan 8.250 nan 0.000 0.510 254 G N 0.929 109.735 108.800 0.010 0.000 2.175 254 G HA2 -0.181 3.829 3.960 0.083 0.000 0.182 254 G HA3 -0.181 3.829 3.960 0.083 0.000 0.182 254 G C 0.042 174.995 174.900 0.087 0.000 1.003 254 G CA -0.480 44.644 45.100 0.040 0.000 0.666 254 G HN 0.211 nan 8.290 nan 0.000 0.506 255 T N 3.219 117.855 114.554 0.138 0.000 2.761 255 T HA 0.487 4.887 4.350 0.083 0.000 0.296 255 T C -2.160 172.619 174.700 0.131 0.000 0.934 255 T CA -0.555 61.656 62.100 0.186 0.000 1.091 255 T CB 1.613 70.668 68.868 0.312 0.000 0.896 255 T HN 0.065 nan 8.240 nan 0.000 0.515 256 P HA 0.168 nan 4.420 nan 0.000 0.267 256 P C 0.575 177.922 177.300 0.079 0.000 1.205 256 P CA -0.181 62.967 63.100 0.080 0.000 0.765 256 P CB 0.478 32.222 31.700 0.073 0.000 0.828 257 A N 3.587 126.443 122.820 0.060 0.000 1.917 257 A HA -0.237 4.133 4.320 0.083 0.000 0.219 257 A C 2.150 179.759 177.584 0.041 0.000 1.182 257 A CA 2.474 54.540 52.037 0.049 0.000 0.633 257 A CB -1.658 17.358 19.000 0.027 0.000 0.819 257 A HN 0.603 nan 8.150 nan 0.000 0.448 258 S N -0.579 115.144 115.700 0.038 0.000 2.447 258 S HA -0.095 4.425 4.470 0.083 0.000 0.233 258 S C 1.578 176.205 174.600 0.045 0.000 1.006 258 S CA 1.417 59.635 58.200 0.030 0.000 0.957 258 S CB -0.245 62.972 63.200 0.029 0.000 0.773 258 S HN 0.643 nan 8.310 nan 0.000 0.507 259 K N -0.068 120.377 120.400 0.074 0.000 2.379 259 K HA 0.288 4.658 4.320 0.083 0.000 0.194 259 K C -0.217 176.447 176.600 0.106 0.000 1.031 259 K CA -0.183 56.172 56.287 0.113 0.000 1.037 259 K CB 0.012 32.587 32.500 0.126 0.000 0.824 259 K HN 0.279 nan 8.250 nan 0.000 0.516 260 L N 2.741 124.007 121.223 0.072 0.000 2.295 260 L HA 0.194 4.583 4.340 0.083 0.000 0.288 260 L C -0.790 176.094 176.870 0.023 0.000 1.079 260 L CA -0.132 54.734 54.840 0.043 0.000 0.830 260 L CB 0.359 42.456 42.059 0.064 0.000 1.200 260 L HN -0.054 nan 8.230 nan 0.000 0.438 261 I N 6.189 126.769 120.570 0.018 0.000 2.312 261 I HA 0.171 4.391 4.170 0.083 0.000 0.290 261 I C -0.148 175.968 176.117 -0.002 0.000 1.008 261 I CA -0.876 60.430 61.300 0.011 0.000 1.226 261 I CB 1.140 39.163 38.000 0.039 0.000 1.371 261 I HN 0.437 nan 8.210 nan 0.000 0.468 262 L N 6.768 127.992 121.223 0.001 0.000 2.385 262 L HA 0.450 4.840 4.340 0.083 0.000 0.281 262 L C 0.851 177.722 176.870 0.002 0.000 1.106 262 L CA 0.242 55.081 54.840 -0.003 0.000 0.856 262 L CB 0.406 42.484 42.059 0.030 0.000 1.186 262 L HN 0.716 nan 8.230 nan 0.000 0.453 263 G N 6.443 115.235 108.800 -0.014 0.000 2.441 263 G HA2 0.433 4.443 3.960 0.083 0.000 0.243 263 G HA3 0.433 4.443 3.960 0.083 0.000 0.243 263 G C -0.396 174.612 174.900 0.179 0.000 1.281 263 G CA -0.598 44.567 45.100 0.109 0.000 0.854 263 G HN 0.552 nan 8.290 nan 0.000 0.560 264 M N 3.287 123.066 119.600 0.298 0.000 2.327 264 M HA 0.347 4.877 4.480 0.083 0.000 0.298 264 M C -2.777 173.700 176.300 0.296 0.000 1.065 264 M CA -2.180 53.172 55.300 0.087 0.000 0.916 264 M CB 2.587 34.846 32.600 -0.568 0.000 1.630 264 M HN 0.272 nan 8.290 nan 0.000 0.442 265 P HA 0.311 nan 4.420 nan 0.000 0.301 265 P C 0.014 177.419 177.300 0.175 0.000 1.338 265 P CA -0.261 62.823 63.100 -0.026 0.000 0.834 265 P CB 0.803 32.138 31.700 -0.608 0.000 0.967 266 T N 0.601 115.326 114.554 0.284 0.000 3.287 266 T HA 0.333 4.733 4.350 0.083 0.000 0.253 266 T C 0.160 175.020 174.700 0.267 0.000 0.975 266 T CA -0.273 61.957 62.100 0.216 0.000 0.912 266 T CB -1.272 67.743 68.868 0.246 0.000 1.071 266 T HN 0.498 nan 8.240 nan 0.000 0.578 267 Y N -2.458 117.926 120.300 0.140 0.000 2.670 267 Y HA 0.826 5.427 4.550 0.086 0.000 0.334 267 Y C -0.185 175.790 175.900 0.124 0.000 1.185 267 Y CA -1.862 56.299 58.100 0.101 0.000 1.053 267 Y CB 0.840 39.350 38.460 0.083 0.000 1.298 267 Y HN 0.145 nan 8.280 nan 0.000 0.459 268 G N 0.665 109.557 108.800 0.154 0.000 2.714 268 G HA2 0.725 4.735 3.960 0.083 0.000 0.292 268 G HA3 0.725 4.735 3.960 0.083 0.000 0.292 268 G C -1.713 173.281 174.900 0.156 0.000 1.308 268 G CA -1.612 43.538 45.100 0.083 0.000 0.964 268 G HN 0.652 nan 8.290 nan 0.000 0.484 269 R N -0.004 120.554 120.500 0.097 0.000 2.494 269 R HA 0.563 4.953 4.340 0.083 0.000 0.305 269 R C -0.270 176.060 176.300 0.049 0.000 0.959 269 R CA -0.518 55.608 56.100 0.044 0.000 0.864 269 R CB 1.972 32.262 30.300 -0.017 0.000 1.159 269 R HN 0.675 nan 8.270 nan 0.000 0.446 270 S N 2.012 117.671 115.700 -0.069 0.000 2.638 270 S HA 0.729 5.249 4.470 0.083 0.000 0.298 270 S C -0.613 173.864 174.600 -0.205 0.000 1.111 270 S CA -0.631 57.607 58.200 0.063 0.000 1.027 270 S CB 1.099 64.369 63.200 0.118 0.000 1.064 270 S HN 0.362 nan 8.310 nan 0.000 0.525 271 F N -0.467 119.605 119.950 0.204 0.000 2.599 271 F HA 0.526 5.104 4.527 0.085 0.000 0.311 271 F C 0.287 176.170 175.800 0.137 0.000 1.076 271 F CA -0.717 57.342 58.000 0.098 0.000 0.937 271 F CB 2.288 41.277 39.000 -0.017 0.000 1.282 271 F HN 0.516 nan 8.300 nan 0.000 0.460 272 T N 3.376 118.089 114.554 0.265 0.000 2.767 272 T HA 0.568 4.967 4.350 0.083 0.000 0.284 272 T C -0.156 174.629 174.700 0.142 0.000 0.973 272 T CA -0.517 61.697 62.100 0.189 0.000 0.996 272 T CB 0.501 69.442 68.868 0.121 0.000 0.927 272 T HN 0.284 nan 8.240 nan 0.000 0.456 273 L N 2.271 123.566 121.223 0.119 0.000 2.417 273 L HA 0.380 4.770 4.340 0.083 0.000 0.268 273 L C 1.708 178.582 176.870 0.008 0.000 1.158 273 L CA -0.630 54.226 54.840 0.026 0.000 0.819 273 L CB 0.488 42.566 42.059 0.032 0.000 1.112 273 L HN 0.775 nan 8.230 nan 0.000 0.458 274 A N 1.576 124.374 122.820 -0.036 0.000 2.066 274 A HA 0.014 4.384 4.320 0.083 0.000 0.218 274 A C 0.962 178.534 177.584 -0.019 0.000 1.157 274 A CA 1.070 53.091 52.037 -0.027 0.000 0.670 274 A CB 0.004 18.974 19.000 -0.049 0.000 0.804 274 A HN 0.591 nan 8.150 nan 0.000 0.453 275 S N -1.868 113.816 115.700 -0.026 0.000 2.563 275 S HA 0.335 4.855 4.470 0.083 0.000 0.279 275 S C 0.688 175.281 174.600 -0.011 0.000 1.155 275 S CA 0.184 58.375 58.200 -0.015 0.000 0.928 275 S CB 1.119 64.303 63.200 -0.027 0.000 1.107 275 S HN 0.699 nan 8.310 nan 0.000 0.462 276 S N 2.869 118.578 115.700 0.016 0.000 2.507 276 S HA -0.030 4.490 4.470 0.083 0.000 0.235 276 S C 1.414 176.013 174.600 -0.002 0.000 0.988 276 S CA 1.231 59.451 58.200 0.034 0.000 0.944 276 S CB -0.285 62.956 63.200 0.068 0.000 0.762 276 S HN 0.547 nan 8.310 nan 0.000 0.526 277 S N 1.227 116.919 115.700 -0.014 0.000 2.522 277 S HA 0.098 4.617 4.470 0.083 0.000 0.227 277 S C 0.255 174.821 174.600 -0.057 0.000 0.986 277 S CA 0.412 58.598 58.200 -0.023 0.000 0.929 277 S CB -0.171 63.022 63.200 -0.013 0.000 0.769 277 S HN 0.620 nan 8.310 nan 0.000 0.529 278 D N 1.247 121.597 120.400 -0.084 0.000 2.440 278 D HA 0.241 4.931 4.640 0.083 0.000 0.252 278 D C 0.184 176.382 176.300 -0.170 0.000 1.180 278 D CA -0.235 53.695 54.000 -0.117 0.000 0.894 278 D CB 1.143 41.874 40.800 -0.114 0.000 1.111 278 D HN 0.107 nan 8.370 nan 0.000 0.544 279 T N 0.186 114.611 114.554 -0.215 0.000 3.174 279 T HA 0.339 4.739 4.350 0.083 0.000 0.269 279 T C 0.848 175.525 174.700 -0.039 0.000 1.017 279 T CA -0.487 61.471 62.100 -0.237 0.000 0.899 279 T CB 0.150 68.481 68.868 -0.896 0.000 1.077 279 T HN 0.098 nan 8.240 nan 0.000 0.552 280 R N 0.639 121.068 120.500 -0.119 0.000 2.637 280 R HA 0.516 4.906 4.340 0.083 0.000 0.269 280 R C -0.231 175.894 176.300 -0.291 0.000 1.089 280 R CA -0.732 55.314 56.100 -0.091 0.000 1.177 280 R CB 0.607 30.856 30.300 -0.086 0.000 1.091 280 R HN 0.105 nan 8.270 nan 0.000 0.540 281 V N 1.693 121.460 119.914 -0.245 0.000 2.529 281 V HA 0.179 4.349 4.120 0.083 0.000 0.292 281 V C 1.324 177.187 176.094 -0.386 0.000 1.028 281 V CA 1.517 63.613 62.300 -0.340 0.000 1.074 281 V CB 0.665 32.416 31.823 -0.120 0.000 0.958 281 V HN 1.121 nan 8.190 nan 0.000 0.481 282 G N 3.655 112.113 108.800 -0.569 0.000 2.175 282 G HA2 -0.089 3.921 3.960 0.083 0.000 0.244 282 G HA3 -0.089 3.921 3.960 0.083 0.000 0.244 282 G C 0.380 175.030 174.900 -0.417 0.000 0.982 282 G CA 0.082 44.917 45.100 -0.442 0.000 0.641 282 G HN 1.448 nan 8.290 nan 0.000 0.527 283 A N 0.667 123.182 122.820 -0.508 0.000 2.407 283 A HA 0.675 5.044 4.320 0.083 0.000 0.248 283 A C -1.586 175.756 177.584 -0.403 0.000 1.082 283 A CA -0.739 51.057 52.037 -0.401 0.000 0.785 283 A CB 0.203 18.959 19.000 -0.407 0.000 1.020 283 A HN 0.161 nan 8.150 nan 0.000 0.489 284 P HA 0.286 nan 4.420 nan 0.000 0.265 284 P C -0.502 176.672 177.300 -0.211 0.000 1.193 284 P CA 0.641 63.617 63.100 -0.206 0.000 0.765 284 P CB 0.788 32.409 31.700 -0.131 0.000 0.823 285 A N 2.163 124.882 122.820 -0.169 0.000 2.413 285 A HA 0.589 4.959 4.320 0.083 0.000 0.307 285 A C 0.819 178.402 177.584 -0.000 0.000 1.087 285 A CA -0.223 51.765 52.037 -0.083 0.000 0.750 285 A CB 0.883 19.851 19.000 -0.054 0.000 1.296 285 A HN 0.517 nan 8.150 nan 0.000 0.423 286 T N -1.923 112.654 114.554 0.038 0.000 3.069 286 T HA 0.539 4.939 4.350 0.083 0.000 0.252 286 T C 0.838 175.572 174.700 0.057 0.000 1.053 286 T CA 0.838 62.962 62.100 0.040 0.000 0.964 286 T CB -0.141 68.747 68.868 0.033 0.000 1.005 286 T HN 2.354 nan 8.240 nan 0.000 0.532 287 G N 0.637 109.487 108.800 0.084 0.000 2.339 287 G HA2 0.325 4.335 3.960 0.083 0.000 0.275 287 G HA3 0.325 4.335 3.960 0.083 0.000 0.275 287 G C -1.043 173.879 174.900 0.037 0.000 1.323 287 G CA -0.592 44.545 45.100 0.061 0.000 0.927 287 G HN 0.249 nan 8.290 nan 0.000 0.486 288 S N -0.427 115.264 115.700 -0.016 0.000 2.576 288 S HA 0.505 5.025 4.470 0.083 0.000 0.272 288 S C 1.092 175.700 174.600 0.013 0.000 1.352 288 S CA 0.398 58.556 58.200 -0.070 0.000 1.021 288 S CB 0.932 64.102 63.200 -0.050 0.000 0.887 288 S HN 1.433 nan 8.310 nan 0.000 0.542 289 G N 0.857 109.670 108.800 0.021 0.000 2.562 289 G HA2 0.397 4.407 3.960 0.083 0.000 0.275 289 G HA3 0.397 4.407 3.960 0.083 0.000 0.275 289 G C -0.270 174.689 174.900 0.097 0.000 1.196 289 G CA -0.686 44.485 45.100 0.119 0.000 0.908 289 G HN 0.622 nan 8.290 nan 0.000 0.524 290 T N 2.642 117.267 114.554 0.118 0.000 2.933 290 T HA 0.195 4.595 4.350 0.083 0.000 0.306 290 T C -1.937 172.821 174.700 0.096 0.000 1.045 290 T CA -0.076 62.078 62.100 0.090 0.000 1.143 290 T CB 0.687 69.602 68.868 0.078 0.000 1.003 290 T HN 0.248 nan 8.240 nan 0.000 0.540 291 P HA 0.223 nan 4.420 nan 0.000 0.267 291 P C 0.438 177.795 177.300 0.096 0.000 1.200 291 P CA -0.212 62.934 63.100 0.077 0.000 0.772 291 P CB 0.361 32.097 31.700 0.060 0.000 0.855 292 G N 3.096 111.967 108.800 0.118 0.000 2.527 292 G HA2 0.184 4.194 3.960 0.083 0.000 0.248 292 G HA3 0.184 4.194 3.960 0.083 0.000 0.248 292 G C -1.403 173.568 174.900 0.118 0.000 1.231 292 G CA -1.005 44.184 45.100 0.149 0.000 0.838 292 G HN 0.346 nan 8.290 nan 0.000 0.570 293 P HA -0.101 nan 4.420 nan 0.000 0.220 293 P C 0.927 178.112 177.300 -0.191 0.000 1.148 293 P CA 1.312 64.352 63.100 -0.100 0.000 0.803 293 P CB 0.138 31.718 31.700 -0.200 0.000 0.782 294 F N 0.159 120.227 119.950 0.196 0.000 2.453 294 F HA 0.025 4.600 4.527 0.081 0.000 0.284 294 F C 2.633 178.568 175.800 0.224 0.000 1.065 294 F CA 1.409 59.551 58.000 0.237 0.000 1.411 294 F CB -1.223 38.010 39.000 0.387 0.000 1.131 294 F HN -0.124 nan 8.300 nan 0.000 0.582 295 T N -2.281 112.505 114.554 0.386 0.000 2.942 295 T HA -0.043 4.357 4.350 0.083 0.000 0.265 295 T C 0.912 175.734 174.700 0.203 0.000 1.062 295 T CA 0.428 62.693 62.100 0.275 0.000 1.139 295 T CB -0.481 68.501 68.868 0.191 0.000 0.883 295 T HN 0.176 nan 8.240 nan 0.000 0.468 296 K N 1.369 121.866 120.400 0.161 0.000 3.077 296 K HA -0.126 4.244 4.320 0.083 0.000 0.264 296 K C -0.922 175.735 176.600 0.095 0.000 1.008 296 K CA 0.593 56.947 56.287 0.112 0.000 0.740 296 K CB -1.126 31.438 32.500 0.108 0.000 1.273 296 K HN 0.510 nan 8.250 nan 0.000 0.477 297 E N 0.499 120.753 120.200 0.090 0.000 2.402 297 E HA 0.159 4.559 4.350 0.083 0.000 0.244 297 E C 0.278 176.907 176.600 0.049 0.000 0.945 297 E CA -0.338 56.101 56.400 0.064 0.000 0.774 297 E CB 1.508 31.248 29.700 0.066 0.000 1.296 297 E HN 0.381 nan 8.360 nan 0.000 0.414 298 G N 0.220 109.044 108.800 0.039 0.000 2.321 298 G HA2 0.279 4.289 3.960 0.083 0.000 0.237 298 G HA3 0.279 4.289 3.960 0.083 0.000 0.237 298 G C 1.020 175.919 174.900 -0.002 0.000 1.282 298 G CA 0.716 45.832 45.100 0.028 0.000 0.886 298 G HN 0.664 nan 8.290 nan 0.000 0.528 299 G N 0.885 109.668 108.800 -0.028 0.000 2.213 299 G HA2 0.018 4.028 3.960 0.083 0.000 0.226 299 G HA3 0.018 4.028 3.960 0.083 0.000 0.226 299 G C 0.158 175.014 174.900 -0.073 0.000 0.992 299 G CA 1.081 46.113 45.100 -0.113 0.000 0.632 299 G HN 1.811 nan 8.290 nan 0.000 0.511 300 M N -0.973 118.632 119.600 0.010 0.000 2.618 300 M HA 0.916 5.446 4.480 0.083 0.000 0.281 300 M C -1.227 175.119 176.300 0.076 0.000 1.267 300 M CA -1.100 54.240 55.300 0.067 0.000 0.845 300 M CB 1.811 34.456 32.600 0.076 0.000 1.732 300 M HN 0.173 nan 8.290 nan 0.000 0.461 301 L N 1.250 122.526 121.223 0.088 0.000 2.472 301 L HA 0.910 5.300 4.340 0.083 0.000 0.260 301 L C -0.489 176.379 176.870 -0.003 0.000 0.963 301 L CA -1.282 53.573 54.840 0.025 0.000 0.829 301 L CB 2.257 44.298 42.059 -0.030 0.000 1.348 301 L HN 1.129 nan 8.230 nan 0.000 0.408 302 A N 0.789 123.517 122.820 -0.154 0.000 2.366 302 A HA 0.154 4.524 4.320 0.083 0.000 0.249 302 A C 0.412 177.825 177.584 -0.285 0.000 1.084 302 A CA 0.164 52.030 52.037 -0.284 0.000 0.794 302 A CB 0.087 18.538 19.000 -0.916 0.000 1.034 302 A HN 0.777 nan 8.150 nan 0.000 0.491 303 Y N 1.287 121.444 120.300 -0.239 0.000 2.207 303 Y HA -0.323 4.277 4.550 0.082 0.000 0.287 303 Y C 1.952 177.713 175.900 -0.232 0.000 1.156 303 Y CA 2.663 60.642 58.100 -0.201 0.000 1.182 303 Y CB -0.758 37.652 38.460 -0.085 0.000 0.979 303 Y HN 0.788 nan 8.280 nan 0.000 0.521 304 Y N -1.176 118.986 120.300 -0.229 0.000 2.497 304 Y HA 0.029 4.628 4.550 0.081 0.000 0.292 304 Y C 1.637 177.384 175.900 -0.255 0.000 1.137 304 Y CA 1.033 58.894 58.100 -0.399 0.000 1.285 304 Y CB -0.846 37.342 38.460 -0.454 0.000 0.991 304 Y HN 0.166 nan 8.280 nan 0.000 0.556 305 E N 0.550 120.602 120.200 -0.247 0.000 2.400 305 E HA -0.014 4.386 4.350 0.083 0.000 0.195 305 E C 1.938 178.481 176.600 -0.094 0.000 1.012 305 E CA 0.889 57.291 56.400 0.003 0.000 0.875 305 E CB 0.376 30.092 29.700 0.026 0.000 0.859 305 E HN 0.579 nan 8.360 nan 0.000 0.498 306 V N -1.560 118.062 119.914 -0.487 0.000 3.212 306 V HA -0.042 4.128 4.120 0.083 0.000 0.244 306 V C 2.466 178.052 176.094 -0.848 0.000 1.151 306 V CA 0.413 62.125 62.300 -0.979 0.000 1.119 306 V CB -0.582 30.460 31.823 -1.302 0.000 0.838 306 V HN 0.466 nan 8.190 nan 0.000 0.470 307 c N 1.006 119.126 118.600 -0.800 0.000 2.401 307 c HA -0.017 4.603 4.570 0.083 0.000 0.286 307 c C 2.150 176.054 174.090 -0.311 0.000 1.332 307 c CA 1.075 57.009 56.329 -0.659 0.000 1.795 307 c CB -1.812 40.087 42.510 -1.019 0.000 1.922 307 c HN 0.554 nan 8.230 nan 0.000 0.520 308 S N -1.254 114.335 115.700 -0.185 0.000 2.664 308 S HA 0.240 4.760 4.470 0.083 0.000 0.245 308 S C 0.035 174.698 174.600 0.106 0.000 1.019 308 S CA -0.663 57.514 58.200 -0.038 0.000 0.996 308 S CB -0.227 62.950 63.200 -0.038 0.000 0.878 308 S HN 0.678 nan 8.310 nan 0.000 0.493 313 G N 0.494 109.276 108.800 -0.031 0.000 2.168 313 G HA2 -0.238 3.772 3.960 0.083 0.000 0.257 313 G HA3 -0.238 3.772 3.960 0.083 0.000 0.257 313 G C 0.145 175.019 174.900 -0.044 0.000 0.997 313 G CA 0.910 45.986 45.100 -0.042 0.000 0.708 313 G HN 0.843 nan 8.290 nan 0.000 0.520 314 A N -1.183 121.625 122.820 -0.020 0.000 2.261 314 A HA 0.941 5.311 4.320 0.083 0.000 0.323 314 A C 0.265 177.746 177.584 -0.171 0.000 1.107 314 A CA 0.374 52.400 52.037 -0.019 0.000 0.883 314 A CB 1.262 20.403 19.000 0.236 0.000 1.251 314 A HN 0.750 nan 8.150 nan 0.000 0.502 315 T N 1.114 115.409 114.554 -0.431 0.000 2.890 315 T HA 0.417 4.816 4.350 0.083 0.000 0.295 315 T C -0.551 173.804 174.700 -0.576 0.000 0.993 315 T CA -0.454 61.293 62.100 -0.590 0.000 0.979 315 T CB 0.865 69.141 68.868 -0.987 0.000 0.967 315 T HN 0.631 nan 8.240 nan 0.000 0.441 316 K N 3.149 123.364 120.400 -0.308 0.000 2.159 316 K HA 0.525 4.895 4.320 0.083 0.000 0.266 316 K C -0.723 175.701 176.600 -0.293 0.000 0.975 316 K CA -0.549 55.585 56.287 -0.255 0.000 0.865 316 K CB 0.882 33.320 32.500 -0.103 0.000 1.087 316 K HN 0.582 nan 8.250 nan 0.000 0.446 317 Q N 2.945 122.462 119.800 -0.472 0.000 2.379 317 Q HA 0.381 4.771 4.340 0.083 0.000 0.278 317 Q C -1.146 174.590 176.000 -0.440 0.000 1.068 317 Q CA -1.075 54.464 55.803 -0.441 0.000 0.816 317 Q CB 2.637 31.079 28.738 -0.493 0.000 1.387 317 Q HN 0.480 nan 8.270 nan 0.000 0.413 318 R N 1.201 121.579 120.500 -0.202 0.000 2.474 318 R HA 0.495 4.885 4.340 0.083 0.000 0.295 318 R C -0.328 175.979 176.300 0.012 0.000 0.980 318 R CA -0.638 55.396 56.100 -0.111 0.000 0.934 318 R CB 1.117 31.369 30.300 -0.080 0.000 1.101 318 R HN 0.512 nan 8.270 nan 0.000 0.469 319 I N 4.267 124.885 120.570 0.079 0.000 2.329 319 I HA -0.057 4.163 4.170 0.083 0.000 0.295 319 I C 1.401 177.554 176.117 0.061 0.000 1.109 319 I CA -0.280 61.106 61.300 0.142 0.000 1.297 319 I CB 0.992 39.088 38.000 0.161 0.000 1.433 319 I HN 0.447 nan 8.210 nan 0.000 0.509 320 Q N 3.798 123.635 119.800 0.061 0.000 2.047 320 Q HA -0.236 4.154 4.340 0.083 0.000 0.211 320 Q C 1.360 177.385 176.000 0.042 0.000 1.005 320 Q CA 1.951 57.778 55.803 0.039 0.000 0.866 320 Q CB -0.177 28.582 28.738 0.036 0.000 0.938 320 Q HN 0.624 nan 8.270 nan 0.000 0.414 321 D N 0.225 120.652 120.400 0.046 0.000 2.178 321 D HA -0.108 4.582 4.640 0.083 0.000 0.202 321 D C 1.727 178.092 176.300 0.109 0.000 0.974 321 D CA 0.855 54.886 54.000 0.052 0.000 0.841 321 D CB -0.009 40.813 40.800 0.037 0.000 0.953 321 D HN 0.445 nan 8.370 nan 0.000 0.478 322 Q N 0.121 119.961 119.800 0.067 0.000 2.392 322 Q HA 0.033 4.423 4.340 0.083 0.000 0.203 322 Q C -0.027 175.946 176.000 -0.045 0.000 0.917 322 Q CA 0.012 55.828 55.803 0.022 0.000 0.939 322 Q CB 0.538 29.253 28.738 -0.039 0.000 1.063 322 Q HN -0.018 nan 8.270 nan 0.000 0.516 323 K N -0.298 120.097 120.400 -0.009 0.000 3.069 323 K HA -0.143 4.227 4.320 0.083 0.000 0.267 323 K C -0.428 176.097 176.600 -0.124 0.000 1.082 323 K CA 0.900 57.166 56.287 -0.036 0.000 0.782 323 K CB -2.852 29.654 32.500 0.011 0.000 1.230 323 K HN 0.304 nan 8.250 nan 0.000 0.488 324 V N -3.570 116.224 119.914 -0.200 0.000 3.007 324 V HA 0.845 5.015 4.120 0.083 0.000 0.311 324 V C -2.588 173.357 176.094 -0.249 0.000 1.120 324 V CA -2.183 59.923 62.300 -0.323 0.000 0.980 324 V CB 3.211 34.586 31.823 -0.746 0.000 1.033 324 V HN -0.075 nan 8.190 nan 0.000 0.429 325 P HA 0.608 nan 4.420 nan 0.000 0.285 325 P C -1.986 175.202 177.300 -0.186 0.000 1.280 325 P CA -0.401 62.514 63.100 -0.308 0.000 0.862 325 P CB 1.855 33.236 31.700 -0.533 0.000 1.153 326 Y N -0.710 119.462 120.300 -0.214 0.000 2.615 326 Y HA 0.819 5.419 4.550 0.083 0.000 0.341 326 Y C -1.411 174.397 175.900 -0.153 0.000 1.089 326 Y CA -1.494 56.427 58.100 -0.298 0.000 1.049 326 Y CB 1.534 39.559 38.460 -0.725 0.000 1.296 326 Y HN 0.356 nan 8.280 nan 0.000 0.470 327 I N 3.388 123.918 120.570 -0.066 0.000 2.722 327 I HA 0.701 4.921 4.170 0.083 0.000 0.295 327 I C -1.910 174.233 176.117 0.044 0.000 1.161 327 I CA -1.239 59.997 61.300 -0.106 0.000 1.032 327 I CB 2.051 39.952 38.000 -0.165 0.000 1.244 327 I HN 0.762 nan 8.210 nan 0.000 0.421 328 F N 4.849 124.881 119.950 0.136 0.000 2.613 328 F HA 0.797 5.373 4.527 0.083 0.000 0.314 328 F C -1.042 174.958 175.800 0.333 0.000 1.075 328 F CA -0.955 57.225 58.000 0.300 0.000 0.945 328 F CB 1.441 40.633 39.000 0.320 0.000 1.310 328 F HN 0.479 nan 8.300 nan 0.000 0.467 329 R N 2.433 123.241 120.500 0.513 0.000 2.542 329 R HA 0.294 4.684 4.340 0.083 0.000 0.284 329 R C -0.963 175.472 176.300 0.225 0.000 1.167 329 R CA -0.189 56.055 56.100 0.241 0.000 1.000 329 R CB 0.957 31.251 30.300 -0.011 0.000 1.229 329 R HN 0.979 nan 8.270 nan 0.000 0.416 330 D N 1.945 122.475 120.400 0.217 0.000 3.845 330 D HA -0.310 4.380 4.640 0.083 0.000 0.144 330 D C 0.241 176.657 176.300 0.194 0.000 0.889 330 D CA 2.014 56.108 54.000 0.157 0.000 1.096 330 D CB -0.591 40.252 40.800 0.072 0.000 0.515 330 D HN 0.786 nan 8.370 nan 0.000 0.525 331 N N 1.778 120.570 118.700 0.154 0.000 2.251 331 N HA -0.024 4.766 4.740 0.083 0.000 0.217 331 N C -0.431 175.216 175.510 0.229 0.000 1.124 331 N CA 0.272 53.419 53.050 0.162 0.000 0.843 331 N CB 0.316 38.865 38.487 0.103 0.000 1.024 331 N HN 0.230 nan 8.380 nan 0.000 0.501 332 Q N 0.282 120.265 119.800 0.304 0.000 2.282 332 Q HA 0.316 4.706 4.340 0.083 0.000 0.260 332 Q C -1.481 174.886 176.000 0.611 0.000 0.964 332 Q CA -0.263 55.788 55.803 0.413 0.000 0.880 332 Q CB 2.029 30.993 28.738 0.377 0.000 1.286 332 Q HN 0.449 nan 8.270 nan 0.000 0.445 333 W N 2.722 124.249 121.300 0.378 0.000 2.900 333 W HA 0.569 5.279 4.660 0.082 0.000 0.336 333 W C -1.590 175.137 176.519 0.346 0.000 1.064 333 W CA -0.504 57.068 57.345 0.379 0.000 1.237 333 W CB 1.291 30.887 29.460 0.228 0.000 1.391 333 W HN 0.299 nan 8.180 nan 0.000 0.468 334 V N 5.210 125.197 119.914 0.121 0.000 2.577 334 V HA 0.738 4.908 4.120 0.083 0.000 0.303 334 V C 0.192 176.192 176.094 -0.157 0.000 1.042 334 V CA -0.821 61.519 62.300 0.066 0.000 0.872 334 V CB 1.526 33.246 31.823 -0.172 0.000 0.998 334 V HN 0.726 nan 8.190 nan 0.000 0.423 335 G N 3.846 112.633 108.800 -0.022 0.000 2.335 335 G HA2 0.745 4.755 3.960 0.083 0.000 0.316 335 G HA3 0.745 4.755 3.960 0.083 0.000 0.316 335 G C -1.032 173.745 174.900 -0.205 0.000 1.129 335 G CA -0.266 44.686 45.100 -0.247 0.000 0.899 335 G HN 0.733 nan 8.290 nan 0.000 0.448 336 F N -0.135 119.679 119.950 -0.228 0.000 2.869 336 F HA 0.787 5.363 4.527 0.083 0.000 0.325 336 F C -1.306 174.579 175.800 0.143 0.000 1.184 336 F CA -1.990 55.959 58.000 -0.085 0.000 0.951 336 F CB 1.039 39.985 39.000 -0.089 0.000 1.421 336 F HN 0.314 nan 8.300 nan 0.000 0.501 337 D N 0.335 120.765 120.400 0.050 0.000 2.248 337 D HA 0.453 5.143 4.640 0.083 0.000 0.246 337 D C -1.228 174.928 176.300 -0.241 0.000 1.027 337 D CA -0.150 53.790 54.000 -0.100 0.000 0.853 337 D CB 1.692 42.566 40.800 0.123 0.000 1.243 337 D HN 0.664 nan 8.370 nan 0.000 0.462 338 D N -0.150 120.063 120.400 -0.312 0.000 2.689 338 D HA 0.195 4.885 4.640 0.083 0.000 0.255 338 D C 0.913 176.999 176.300 -0.357 0.000 1.113 338 D CA -0.710 53.121 54.000 -0.281 0.000 1.115 338 D CB 0.218 41.005 40.800 -0.023 0.000 1.334 338 D HN 0.123 nan 8.370 nan 0.000 0.621 339 V N -0.222 119.550 119.914 -0.235 0.000 2.332 339 V HA -0.236 3.934 4.120 0.083 0.000 0.248 339 V C 2.437 178.517 176.094 -0.023 0.000 1.055 339 V CA 2.477 64.695 62.300 -0.136 0.000 1.038 339 V CB -0.837 30.956 31.823 -0.051 0.000 0.651 339 V HN 0.708 nan 8.190 nan 0.000 0.450 340 E N 0.678 120.863 120.200 -0.025 0.000 2.077 340 E HA -0.227 4.173 4.350 0.083 0.000 0.193 340 E C 2.338 178.953 176.600 0.025 0.000 0.989 340 E CA 1.663 58.064 56.400 0.002 0.000 0.800 340 E CB -0.146 29.543 29.700 -0.017 0.000 0.746 340 E HN 0.747 nan 8.360 nan 0.000 0.452 341 S N -0.433 115.271 115.700 0.006 0.000 2.402 341 S HA -0.116 4.404 4.470 0.083 0.000 0.229 341 S C 1.837 176.554 174.600 0.195 0.000 1.021 341 S CA 0.543 58.772 58.200 0.049 0.000 0.974 341 S CB -0.444 62.752 63.200 -0.007 0.000 0.800 341 S HN 0.216 nan 8.310 nan 0.000 0.484 342 F N 2.460 122.377 119.950 -0.055 0.000 2.186 342 F HA 0.210 4.786 4.527 0.082 0.000 0.299 342 F C 2.400 178.196 175.800 -0.007 0.000 1.090 342 F CA 0.416 58.399 58.000 -0.029 0.000 1.307 342 F CB -0.535 38.442 39.000 -0.037 0.000 1.019 342 F HN 0.210 nan 8.300 nan 0.000 0.489 343 K N -0.674 119.836 120.400 0.184 0.000 2.057 343 K HA -0.136 4.234 4.320 0.083 0.000 0.207 343 K C 1.953 178.601 176.600 0.081 0.000 1.049 343 K CA 1.922 58.272 56.287 0.106 0.000 0.931 343 K CB -0.593 31.953 32.500 0.077 0.000 0.714 343 K HN 0.161 nan 8.250 nan 0.000 0.440 344 T N 1.481 116.079 114.554 0.074 0.000 2.746 344 T HA -0.132 4.268 4.350 0.083 0.000 0.267 344 T C 1.658 176.400 174.700 0.070 0.000 1.039 344 T CA 1.352 63.492 62.100 0.066 0.000 1.142 344 T CB -0.060 68.833 68.868 0.041 0.000 0.866 344 T HN 0.241 nan 8.240 nan 0.000 0.444 345 K N 0.467 120.888 120.400 0.035 0.000 2.155 345 K HA 0.037 4.407 4.320 0.083 0.000 0.203 345 K C 2.258 178.903 176.600 0.075 0.000 1.052 345 K CA 0.643 56.938 56.287 0.013 0.000 0.948 345 K CB -0.172 32.282 32.500 -0.077 0.000 0.728 345 K HN 0.155 nan 8.250 nan 0.000 0.448 346 V N 0.882 120.821 119.914 0.042 0.000 2.453 346 V HA -0.188 3.982 4.120 0.083 0.000 0.247 346 V C 2.010 178.140 176.094 0.060 0.000 1.048 346 V CA 1.627 63.949 62.300 0.036 0.000 1.049 346 V CB -0.148 31.687 31.823 0.020 0.000 0.672 346 V HN 0.231 nan 8.190 nan 0.000 0.457 347 S N -0.907 114.839 115.700 0.077 0.000 2.382 347 S HA -0.236 4.284 4.470 0.083 0.000 0.228 347 S C 1.836 176.488 174.600 0.085 0.000 1.027 347 S CA 1.928 60.171 58.200 0.072 0.000 0.991 347 S CB -0.439 62.810 63.200 0.081 0.000 0.823 347 S HN 0.725 nan 8.310 nan 0.000 0.469 348 Y N 3.095 123.401 120.300 0.009 0.000 2.145 348 Y HA -0.163 4.437 4.550 0.083 0.000 0.286 348 Y C 2.015 177.919 175.900 0.005 0.000 1.145 348 Y CA 1.608 59.716 58.100 0.014 0.000 1.148 348 Y CB -0.493 37.954 38.460 -0.022 0.000 0.981 348 Y HN 0.274 nan 8.280 nan 0.000 0.507 349 L N -0.064 121.207 121.223 0.081 0.000 2.141 349 L HA -0.052 4.338 4.340 0.083 0.000 0.209 349 L C 1.908 178.728 176.870 -0.082 0.000 1.094 349 L CA 1.751 56.580 54.840 -0.018 0.000 0.763 349 L CB -0.915 41.184 42.059 0.067 0.000 0.908 349 L HN -0.019 nan 8.230 nan 0.000 0.437 350 K N -0.443 119.928 120.400 -0.049 0.000 2.103 350 K HA -0.121 4.249 4.320 0.083 0.000 0.204 350 K C 2.256 178.812 176.600 -0.073 0.000 1.052 350 K CA 1.363 57.623 56.287 -0.045 0.000 0.945 350 K CB -0.143 32.346 32.500 -0.017 0.000 0.722 350 K HN 0.316 nan 8.250 nan 0.000 0.443 351 Q N 0.830 120.565 119.800 -0.108 0.000 2.167 351 Q HA -0.064 4.326 4.340 0.083 0.000 0.202 351 Q C 1.428 177.334 176.000 -0.157 0.000 0.970 351 Q CA 1.341 57.073 55.803 -0.118 0.000 0.855 351 Q CB 0.225 28.891 28.738 -0.119 0.000 0.911 351 Q HN 0.005 nan 8.270 nan 0.000 0.438 352 K N -1.171 119.081 120.400 -0.246 0.000 2.426 352 K HA 0.176 4.545 4.320 0.083 0.000 0.193 352 K C 0.614 177.150 176.600 -0.106 0.000 1.028 352 K CA 0.729 56.889 56.287 -0.210 0.000 1.047 352 K CB 0.355 32.658 32.500 -0.329 0.000 0.821 352 K HN 0.310 nan 8.250 nan 0.000 0.513 353 G N 2.212 110.961 108.800 -0.085 0.000 2.221 353 G HA2 -0.254 3.756 3.960 0.083 0.000 0.265 353 G HA3 -0.254 3.756 3.960 0.083 0.000 0.265 353 G C 0.134 175.016 174.900 -0.029 0.000 1.041 353 G CA 0.067 45.140 45.100 -0.044 0.000 0.807 353 G HN 0.189 nan 8.290 nan 0.000 0.502 354 L N -0.796 120.407 121.223 -0.034 0.000 2.472 354 L HA 0.450 4.840 4.340 0.083 0.000 0.260 354 L C 2.041 178.905 176.870 -0.011 0.000 1.209 354 L CA 0.212 55.047 54.840 -0.009 0.000 0.817 354 L CB 0.297 42.357 42.059 0.002 0.000 1.106 354 L HN 0.179 nan 8.230 nan 0.000 0.479 355 G N -0.386 108.410 108.800 -0.007 0.000 2.679 355 G HA2 0.362 4.372 3.960 0.083 0.000 0.212 355 G HA3 0.362 4.372 3.960 0.083 0.000 0.212 355 G C 0.574 175.443 174.900 -0.052 0.000 1.137 355 G CA 0.705 45.790 45.100 -0.026 0.000 0.787 355 G HN 0.982 nan 8.290 nan 0.000 0.534 356 G N -1.729 107.047 108.800 -0.041 0.000 2.339 356 G HA2 0.555 4.565 3.960 0.083 0.000 0.275 356 G HA3 0.555 4.565 3.960 0.083 0.000 0.275 356 G C -1.204 173.673 174.900 -0.038 0.000 1.323 356 G CA -0.169 44.901 45.100 -0.049 0.000 0.927 356 G HN 1.052 nan 8.290 nan 0.000 0.486 357 A N -0.467 122.328 122.820 -0.042 0.000 2.380 357 A HA 0.914 5.284 4.320 0.083 0.000 0.315 357 A C -0.182 177.399 177.584 -0.005 0.000 1.101 357 A CA -0.365 51.653 52.037 -0.032 0.000 0.771 357 A CB 1.921 20.883 19.000 -0.064 0.000 1.287 357 A HN 1.716 nan 8.150 nan 0.000 0.436 358 M N 2.013 121.644 119.600 0.052 0.000 2.591 358 M HA 0.729 5.259 4.480 0.083 0.000 0.306 358 M C -2.154 174.284 176.300 0.230 0.000 1.190 358 M CA -0.778 54.613 55.300 0.151 0.000 0.889 358 M CB 1.684 34.424 32.600 0.233 0.000 1.728 358 M HN 0.941 nan 8.290 nan 0.000 0.458 359 V N 4.996 125.101 119.914 0.318 0.000 2.808 359 V HA 0.640 4.810 4.120 0.083 0.000 0.308 359 V C -2.386 173.990 176.094 0.469 0.000 1.099 359 V CA -0.335 62.178 62.300 0.354 0.000 0.920 359 V CB 2.401 34.362 31.823 0.229 0.000 1.014 359 V HN 0.911 nan 8.190 nan 0.000 0.425 360 W N 7.836 129.297 121.300 0.269 0.000 2.362 360 W HA 0.841 5.548 4.660 0.077 0.000 0.316 360 W C -0.720 175.903 176.519 0.174 0.000 1.024 360 W CA -0.043 57.394 57.345 0.154 0.000 1.270 360 W CB 1.554 30.991 29.460 -0.038 0.000 1.273 360 W HN 0.965 nan 8.180 nan 0.000 0.424 361 A N 4.907 127.683 122.820 -0.073 0.000 2.594 361 A HA 0.463 4.833 4.320 0.083 0.000 0.291 361 A C 0.228 177.658 177.584 -0.257 0.000 1.105 361 A CA -0.660 51.084 52.037 -0.489 0.000 0.694 361 A CB 1.263 19.453 19.000 -1.350 0.000 1.291 361 A HN 0.596 nan 8.150 nan 0.000 0.410 362 L N -0.068 120.965 121.223 -0.317 0.000 2.013 362 L HA -0.240 4.149 4.340 0.083 0.000 0.212 362 L C 1.999 178.666 176.870 -0.338 0.000 1.073 362 L CA 2.543 57.272 54.840 -0.185 0.000 0.753 362 L CB -0.510 41.389 42.059 -0.266 0.000 0.890 362 L HN 1.001 nan 8.230 nan 0.000 0.432 363 D N -0.940 118.947 120.400 -0.855 0.000 2.378 363 D HA -0.120 4.570 4.640 0.083 0.000 0.227 363 D C 1.814 178.170 176.300 0.093 0.000 1.012 363 D CA 0.639 54.209 54.000 -0.716 0.000 0.905 363 D CB -0.123 40.083 40.800 -0.991 0.000 0.895 363 D HN 0.342 nan 8.370 nan 0.000 0.532 364 L N -0.623 120.658 121.223 0.097 0.000 2.513 364 L HA 0.181 4.571 4.340 0.083 0.000 0.222 364 L C 1.006 178.086 176.870 0.350 0.000 1.096 364 L CA -0.238 54.741 54.840 0.232 0.000 0.857 364 L CB -0.093 42.049 42.059 0.139 0.000 1.026 364 L HN 0.050 nan 8.230 nan 0.000 0.469 365 D N 0.505 121.131 120.400 0.377 0.000 2.377 365 D HA -0.059 4.631 4.640 0.083 0.000 0.245 365 D C -0.162 176.392 176.300 0.423 0.000 1.196 365 D CA -0.130 54.098 54.000 0.379 0.000 0.962 365 D CB 0.917 41.945 40.800 0.381 0.000 1.127 365 D HN -0.136 nan 8.370 nan 0.000 0.471 366 D N 1.184 121.723 120.400 0.231 0.000 2.608 366 D HA -0.003 4.687 4.640 0.083 0.000 0.224 366 D C 1.127 177.235 176.300 -0.321 0.000 1.123 366 D CA -0.360 53.520 54.000 -0.199 0.000 1.030 366 D CB -1.004 39.619 40.800 -0.296 0.000 1.093 366 D HN 0.348 nan 8.370 nan 0.000 0.497 367 F N 1.049 120.829 119.950 -0.283 0.000 2.120 367 F HA -0.102 4.478 4.527 0.088 0.000 0.300 367 F C 1.790 177.314 175.800 -0.461 0.000 1.095 367 F CA 1.050 58.601 58.000 -0.748 0.000 1.249 367 F CB -0.857 37.848 39.000 -0.492 0.000 0.995 367 F HN 0.230 nan 8.300 nan 0.000 0.480 368 A N 0.108 122.537 122.820 -0.652 0.000 2.307 368 A HA 0.490 4.860 4.320 0.083 0.000 0.218 368 A C 1.896 179.390 177.584 -0.149 0.000 1.228 368 A CA 0.350 52.236 52.037 -0.251 0.000 0.857 368 A CB -1.390 17.473 19.000 -0.228 0.000 0.897 368 A HN 1.107 nan 8.150 nan 0.000 0.495 369 G N -0.159 108.453 108.800 -0.313 0.000 2.283 369 G HA2 -0.366 3.644 3.960 0.083 0.000 0.280 369 G HA3 -0.366 3.644 3.960 0.083 0.000 0.280 369 G C 0.426 175.185 174.900 -0.235 0.000 1.029 369 G CA 0.777 45.721 45.100 -0.260 0.000 0.840 369 G HN 1.265 nan 8.290 nan 0.000 0.505 370 F N -2.009 117.758 119.950 -0.305 0.000 2.754 370 F HA 0.511 5.088 4.527 0.083 0.000 0.297 370 F C 1.735 177.414 175.800 -0.201 0.000 1.122 370 F CA 0.699 58.543 58.000 -0.260 0.000 1.400 370 F CB 0.020 38.810 39.000 -0.349 0.000 1.117 370 F HN 0.093 nan 8.300 nan 0.000 0.587 371 S N -1.028 114.300 115.700 -0.621 0.000 2.741 371 S HA 0.078 4.598 4.470 0.083 0.000 0.245 371 S C 1.347 175.796 174.600 -0.252 0.000 1.083 371 S CA 0.350 58.337 58.200 -0.354 0.000 0.873 371 S CB -0.241 62.701 63.200 -0.430 0.000 0.814 371 S HN 0.470 nan 8.310 nan 0.000 0.476 372 c N 2.137 120.561 118.600 -0.294 0.000 2.696 372 c HA 0.406 5.026 4.570 0.083 0.000 0.264 372 c C 1.130 175.156 174.090 -0.107 0.000 1.288 372 c CA -0.476 55.731 56.329 -0.202 0.000 1.717 372 c CB -1.870 40.514 42.510 -0.211 0.000 1.893 372 c HN 0.827 nan 8.230 nan 0.000 0.577 373 N N 0.659 119.300 118.700 -0.098 0.000 2.735 373 N HA -0.228 4.561 4.740 0.083 0.000 0.248 373 N C 0.232 175.725 175.510 -0.028 0.000 1.083 373 N CA 0.376 53.394 53.050 -0.053 0.000 0.703 373 N CB -0.540 37.924 38.487 -0.039 0.000 1.005 373 N HN 0.712 nan 8.380 nan 0.000 0.550 374 Q N -0.429 119.356 119.800 -0.025 0.000 2.112 374 Q HA 0.293 4.683 4.340 0.083 0.000 0.222 374 Q C 0.777 176.786 176.000 0.015 0.000 0.798 374 Q CA 0.221 56.031 55.803 0.011 0.000 1.060 374 Q CB 1.440 30.207 28.738 0.048 0.000 1.184 374 Q HN 0.548 nan 8.270 nan 0.000 0.475 375 G N 1.609 110.405 108.800 -0.006 0.000 2.725 375 G HA2 -0.211 3.799 3.960 0.083 0.000 0.220 375 G HA3 -0.211 3.799 3.960 0.083 0.000 0.220 375 G C -0.878 174.024 174.900 0.003 0.000 1.357 375 G CA -1.011 44.093 45.100 0.007 0.000 0.866 375 G HN 0.110 nan 8.290 nan 0.000 0.548 376 R N -0.424 120.103 120.500 0.044 0.000 2.438 376 R HA 0.389 4.779 4.340 0.083 0.000 0.287 376 R C 0.139 176.557 176.300 0.195 0.000 1.077 376 R CA -0.255 55.882 56.100 0.062 0.000 1.034 376 R CB -0.467 29.915 30.300 0.136 0.000 0.993 376 R HN 0.844 nan 8.270 nan 0.000 0.459 377 Y N 0.482 120.851 120.300 0.115 0.000 2.981 377 Y HA -0.202 4.396 4.550 0.081 0.000 0.204 377 Y C -1.033 174.920 175.900 0.088 0.000 1.265 377 Y CA 0.388 58.572 58.100 0.140 0.000 0.941 377 Y CB -1.616 36.938 38.460 0.157 0.000 1.254 377 Y HN 0.581 nan 8.280 nan 0.000 0.469 378 P HA -0.229 nan 4.420 nan 0.000 0.216 378 P C 1.624 178.942 177.300 0.031 0.000 1.153 378 P CA 1.827 64.987 63.100 0.100 0.000 0.858 378 P CB 0.219 31.987 31.700 0.113 0.000 0.789 379 L N -1.125 120.064 121.223 -0.056 0.000 2.023 379 L HA -0.063 4.327 4.340 0.083 0.000 0.205 379 L C 2.881 179.867 176.870 0.193 0.000 1.073 379 L CA 1.231 55.956 54.840 -0.192 0.000 0.745 379 L CB -0.771 40.935 42.059 -0.588 0.000 0.900 379 L HN -0.162 nan 8.230 nan 0.000 0.435 380 I N -0.401 120.322 120.570 0.254 0.000 2.394 380 I HA -0.249 3.970 4.170 0.083 0.000 0.251 380 I C 2.589 178.796 176.117 0.151 0.000 1.136 380 I CA 0.763 62.206 61.300 0.238 0.000 1.425 380 I CB -0.177 37.927 38.000 0.172 0.000 1.079 380 I HN 0.297 nan 8.210 nan 0.000 0.425 381 Q N 0.900 120.791 119.800 0.152 0.000 2.167 381 Q HA -0.152 4.237 4.340 0.083 0.000 0.202 381 Q C 2.061 178.121 176.000 0.100 0.000 0.970 381 Q CA 1.998 57.865 55.803 0.106 0.000 0.855 381 Q CB -0.380 28.432 28.738 0.124 0.000 0.911 381 Q HN 0.363 nan 8.270 nan 0.000 0.438 382 T N 0.667 115.297 114.554 0.126 0.000 2.746 382 T HA -0.088 4.312 4.350 0.083 0.000 0.267 382 T C 1.636 176.417 174.700 0.135 0.000 1.039 382 T CA 1.322 63.498 62.100 0.127 0.000 1.142 382 T CB -0.219 68.737 68.868 0.147 0.000 0.866 382 T HN 0.243 nan 8.240 nan 0.000 0.444 383 L N 0.541 121.867 121.223 0.172 0.000 2.046 383 L HA -0.096 4.294 4.340 0.083 0.000 0.208 383 L C 2.840 179.739 176.870 0.049 0.000 1.077 383 L CA 1.451 56.347 54.840 0.093 0.000 0.747 383 L CB -0.532 41.566 42.059 0.065 0.000 0.896 383 L HN 0.187 nan 8.230 nan 0.000 0.432 384 R N 0.166 120.694 120.500 0.048 0.000 2.073 384 R HA -0.188 4.202 4.340 0.083 0.000 0.234 384 R C 2.314 178.629 176.300 0.024 0.000 1.134 384 R CA 1.603 57.716 56.100 0.023 0.000 0.952 384 R CB -0.136 30.172 30.300 0.012 0.000 0.850 384 R HN 0.414 nan 8.270 nan 0.000 0.433 385 Q N -0.269 119.552 119.800 0.036 0.000 2.084 385 Q HA -0.151 4.239 4.340 0.083 0.000 0.202 385 Q C 1.966 177.984 176.000 0.030 0.000 0.978 385 Q CA 1.299 57.121 55.803 0.032 0.000 0.844 385 Q CB 0.052 28.814 28.738 0.039 0.000 0.898 385 Q HN 0.383 nan 8.270 nan 0.000 0.426 386 E N 0.727 120.951 120.200 0.039 0.000 2.106 386 E HA -0.108 4.291 4.350 0.083 0.000 0.192 386 E C 2.118 178.731 176.600 0.021 0.000 0.984 386 E CA 0.711 57.132 56.400 0.034 0.000 0.806 386 E CB -0.091 29.637 29.700 0.047 0.000 0.750 386 E HN 0.367 nan 8.360 nan 0.000 0.458 387 L N 0.655 121.887 121.223 0.015 0.000 2.056 387 L HA -0.128 4.261 4.340 0.083 0.000 0.207 387 L C 2.479 179.350 176.870 0.003 0.000 1.078 387 L CA 0.978 55.820 54.840 0.004 0.000 0.749 387 L CB -0.250 41.807 42.059 -0.003 0.000 0.901 387 L HN 0.006 nan 8.230 nan 0.000 0.433 388 S N -0.797 114.906 115.700 0.005 0.000 2.387 388 S HA 0.167 4.687 4.470 0.083 0.000 0.226 388 S C 0.505 175.108 174.600 0.005 0.000 1.026 388 S CA 1.338 59.540 58.200 0.003 0.000 0.972 388 S CB -0.084 63.118 63.200 0.003 0.000 0.814 388 S HN 0.296 nan 8.310 nan 0.000 0.477 389 L N 0.000 121.229 121.223 0.010 0.000 2.949 389 L HA 0.000 4.390 4.340 0.083 0.000 0.249 389 L CA 0.000 nan 54.840 nan 0.000 0.813 389 L CB 0.000 nan 42.059 nan 0.000 0.961 389 L HN 0.000 nan 8.230 nan 0.000 0.502