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 1w18_1_A DATA FIRST_RESID 63 DATA SEQUENCE GVPGFPLPSI HTQQAYDPQS DFTARWTRAD ALQIKAHSDA TVAAGQNSLP DATA SEQUENCE AQLTMPNIPA DFPVINPDVW VWDTWTLIDK HADQFSYNGW EVIFCLTADP DATA SEQUENCE NAGYGFDDRH VHARIGFFYR RAGIPASRRP VNGGWTYGGH LFPDGASAQV DATA SEQUENCE YAGQTYTNQA EWSGSSRLMQ IHGNTVSVFY TDVAFNRDAN ANNITPPQAI DATA SEQUENCE ITQTLGRIHA DFNHVWFTGF TAHTPLLQPD GVLYQNGAQN EFFNFRDPFT DATA SEQUENCE FEDPKHPGVN YMVFEGNTAG QRGVANcTEA DLGFRPNDPN AETLQEVLDS DATA SEQUENCE GAYYQKANIG LAIATDSTLS KWKFLSPLIS ANcVNDQTER PQVYLHNGKY DATA SEQUENCE YIFTISHRTT FAAGVDGPDG VYGFVGDGIR SDFQPMNYGS GLTMGNPTDL DATA SEQUENCE NTAAGTDFDP SPDQNPRAFQ SYSHYVMPGG LVESFIDTVE NRRGGTLAPT DATA SEQUENCE VRVRIAQNAS AVDLRYGNGG LGGYGDIPAN RADVNIAGFI QD 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 63 G HA2 0.000 nan 3.960 nan 0.000 0.244 63 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 63 G C 0.000 174.947 174.900 0.078 0.000 0.946 63 G CA 0.000 45.161 45.100 0.102 0.000 0.502 64 V N 1.625 121.579 119.914 0.067 0.000 2.406 64 V HA 0.329 4.449 4.120 0.000 0.000 0.272 64 V C -1.675 174.513 176.094 0.157 0.000 1.043 64 V CA -1.663 60.654 62.300 0.028 0.000 0.915 64 V CB 1.295 33.005 31.823 -0.189 0.000 0.988 64 V HN 0.240 nan 8.190 nan 0.000 0.466 65 P HA 0.095 nan 4.420 nan 0.000 0.259 65 P C 1.061 178.403 177.300 0.071 0.000 1.163 65 P CA 1.654 64.802 63.100 0.080 0.000 0.760 65 P CB 0.303 32.027 31.700 0.040 0.000 0.762 66 G N 1.346 110.116 108.800 -0.050 0.000 2.199 66 G HA2 -0.251 3.710 3.960 0.000 0.000 0.254 66 G HA3 -0.251 3.710 3.960 0.000 0.000 0.254 66 G C -0.089 174.559 174.900 -0.420 0.000 0.982 66 G CA -0.424 44.513 45.100 -0.271 0.000 0.632 66 G HN 0.429 nan 8.290 nan 0.000 0.529 67 F N 2.067 121.999 119.950 -0.029 0.000 2.538 67 F HA 0.624 5.152 4.527 0.000 0.000 0.325 67 F C -1.682 174.133 175.800 0.025 0.000 1.066 67 F CA -2.374 55.622 58.000 -0.007 0.000 0.946 67 F CB 1.837 40.830 39.000 -0.013 0.000 1.199 67 F HN -0.177 nan 8.300 nan 0.000 0.473 68 P HA 0.069 nan 4.420 nan 0.000 0.269 68 P C -0.611 176.844 177.300 0.259 0.000 1.217 68 P CA -0.047 63.197 63.100 0.240 0.000 0.783 68 P CB 0.737 32.688 31.700 0.418 0.000 0.898 69 L N 2.891 124.250 121.223 0.226 0.000 2.417 69 L HA 0.258 4.598 4.340 0.000 0.000 0.268 69 L C -1.642 175.354 176.870 0.211 0.000 1.158 69 L CA -1.976 52.980 54.840 0.194 0.000 0.819 69 L CB -0.127 42.023 42.059 0.152 0.000 1.112 69 L HN 0.275 nan 8.230 nan 0.000 0.458 70 P HA 0.065 nan 4.420 nan 0.000 0.270 70 P C -0.623 176.759 177.300 0.136 0.000 1.223 70 P CA -0.356 62.852 63.100 0.179 0.000 0.785 70 P CB 0.592 32.413 31.700 0.200 0.000 0.923 71 S N 0.894 116.657 115.700 0.104 0.000 2.589 71 S HA 0.196 4.666 4.470 0.000 0.000 0.265 71 S C 0.774 175.346 174.600 -0.047 0.000 1.342 71 S CA -0.333 57.856 58.200 -0.018 0.000 1.005 71 S CB -0.083 63.038 63.200 -0.131 0.000 0.909 71 S HN 0.309 nan 8.310 nan 0.000 0.555 72 I N 2.273 122.766 120.570 -0.129 0.000 2.395 72 I HA 0.226 4.396 4.170 0.000 0.000 0.289 72 I C 0.095 176.072 176.117 -0.234 0.000 1.023 72 I CA -0.016 61.235 61.300 -0.082 0.000 1.350 72 I CB 0.484 38.466 38.000 -0.029 0.000 1.409 72 I HN 0.509 nan 8.210 nan 0.000 0.507 73 H N 3.836 122.957 119.070 0.086 0.000 2.667 73 H HA 0.174 4.731 4.556 0.000 0.000 0.353 73 H C 0.584 175.937 175.328 0.042 0.000 1.072 73 H CA -0.318 55.785 56.048 0.093 0.000 1.214 73 H CB 2.133 31.970 29.762 0.125 0.000 1.600 73 H HN 0.678 nan 8.280 nan 0.000 0.527 74 T N -0.588 114.038 114.554 0.119 0.000 2.985 74 T HA -0.097 4.253 4.350 0.000 0.000 0.266 74 T C 0.829 175.510 174.700 -0.032 0.000 1.076 74 T CA 0.839 62.948 62.100 0.015 0.000 1.135 74 T CB 0.250 69.090 68.868 -0.047 0.000 0.890 74 T HN 0.747 nan 8.240 nan 0.000 0.480 75 Q N 0.298 120.072 119.800 -0.043 0.000 2.324 75 Q HA -0.218 4.122 4.340 0.000 0.000 0.200 75 Q C 0.095 175.942 176.000 -0.255 0.000 0.645 75 Q CA 0.999 56.711 55.803 -0.151 0.000 1.377 75 Q CB -1.629 27.041 28.738 -0.113 0.000 1.486 75 Q HN 0.972 nan 8.270 nan 0.000 0.796 76 Q N 0.430 120.059 119.800 -0.285 0.000 2.364 76 Q HA 0.558 4.898 4.340 0.000 0.000 0.267 76 Q C 0.093 175.755 176.000 -0.563 0.000 0.999 76 Q CA 0.452 56.010 55.803 -0.409 0.000 0.886 76 Q CB 0.893 29.348 28.738 -0.472 0.000 1.243 76 Q HN 0.252 nan 8.270 nan 0.000 0.415 77 A N 3.244 125.775 122.820 -0.481 0.000 2.445 77 A HA 0.367 4.687 4.320 0.000 0.000 0.242 77 A C -1.125 176.089 177.584 -0.617 0.000 1.075 77 A CA -0.015 51.756 52.037 -0.444 0.000 0.777 77 A CB 0.047 18.864 19.000 -0.305 0.000 1.013 77 A HN 0.712 nan 8.150 nan 0.000 0.493 78 Y N -0.563 119.583 120.300 -0.256 0.000 2.605 78 Y HA 0.324 4.874 4.550 0.000 0.000 0.343 78 Y C 0.303 176.139 175.900 -0.107 0.000 1.036 78 Y CA -0.835 57.155 58.100 -0.184 0.000 1.065 78 Y CB 1.202 39.546 38.460 -0.193 0.000 1.288 78 Y HN 0.724 nan 8.280 nan 0.000 0.481 79 D N 2.390 122.862 120.400 0.120 0.000 2.493 79 D HA 0.013 4.653 4.640 0.000 0.000 0.240 79 D C -1.839 174.507 176.300 0.077 0.000 1.142 79 D CA -1.182 52.864 54.000 0.076 0.000 0.872 79 D CB 1.373 42.217 40.800 0.073 0.000 1.173 79 D HN 0.225 nan 8.370 nan 0.000 0.467 80 P HA -0.120 nan 4.420 nan 0.000 0.220 80 P C 0.997 178.346 177.300 0.081 0.000 1.148 80 P CA 1.007 64.103 63.100 -0.006 0.000 0.803 80 P CB 0.297 31.900 31.700 -0.161 0.000 0.782 81 Q N -0.142 119.724 119.800 0.109 0.000 2.378 81 Q HA -0.017 4.323 4.340 0.000 0.000 0.205 81 Q C 0.980 177.035 176.000 0.092 0.000 0.954 81 Q CA 0.250 56.122 55.803 0.114 0.000 0.901 81 Q CB -0.523 28.272 28.738 0.095 0.000 0.981 81 Q HN 0.253 nan 8.270 nan 0.000 0.483 82 S N 0.046 115.797 115.700 0.085 0.000 2.633 82 S HA 0.004 4.474 4.470 0.000 0.000 0.257 82 S C 0.461 175.097 174.600 0.058 0.000 1.265 82 S CA 0.089 58.334 58.200 0.074 0.000 0.980 82 S CB 0.580 63.835 63.200 0.092 0.000 1.017 82 S HN 0.359 nan 8.310 nan 0.000 0.577 83 D N -1.317 119.103 120.400 0.033 0.000 2.501 83 D HA 0.180 4.821 4.640 0.000 0.000 0.226 83 D C -0.349 175.921 176.300 -0.050 0.000 1.198 83 D CA -0.570 53.428 54.000 -0.003 0.000 0.830 83 D CB -0.519 40.271 40.800 -0.016 0.000 1.014 83 D HN 0.376 nan 8.370 nan 0.000 0.496 84 F N 1.589 121.406 119.950 -0.223 0.000 2.467 84 F HA 0.403 4.930 4.527 0.000 0.000 0.362 84 F C -0.315 175.348 175.800 -0.227 0.000 1.090 84 F CA 0.016 57.801 58.000 -0.359 0.000 1.202 84 F CB 1.048 39.508 39.000 -0.899 0.000 1.113 84 F HN -0.207 nan 8.300 nan 0.000 0.541 85 T N 6.745 120.813 114.554 -0.810 0.000 2.786 85 T HA 0.621 4.972 4.350 0.000 0.000 0.283 85 T C -0.116 174.146 174.700 -0.731 0.000 0.992 85 T CA -0.480 61.314 62.100 -0.511 0.000 0.954 85 T CB 1.080 69.760 68.868 -0.314 0.000 0.934 85 T HN 0.817 nan 8.240 nan 0.000 0.440 86 A N 4.005 126.699 122.820 -0.210 0.000 2.425 86 A HA 0.595 4.915 4.320 0.000 0.000 0.242 86 A C 0.296 177.874 177.584 -0.009 0.000 1.077 86 A CA -0.186 51.881 52.037 0.050 0.000 0.781 86 A CB 0.264 19.467 19.000 0.339 0.000 1.020 86 A HN 0.805 nan 8.150 nan 0.000 0.494 87 R N 0.119 120.690 120.500 0.118 0.000 2.480 87 R HA 0.230 4.570 4.340 0.000 0.000 0.306 87 R C -1.410 175.068 176.300 0.296 0.000 0.958 87 R CA -0.266 55.913 56.100 0.131 0.000 0.861 87 R CB 1.352 31.705 30.300 0.089 0.000 1.171 87 R HN 0.774 nan 8.270 nan 0.000 0.445 88 W N 5.900 127.214 121.300 0.023 0.000 2.422 88 W HA 0.150 4.810 4.660 0.000 0.000 0.349 88 W C -0.117 176.472 176.519 0.116 0.000 1.062 88 W CA -0.795 56.628 57.345 0.130 0.000 1.497 88 W CB 0.079 29.631 29.460 0.155 0.000 1.407 88 W HN 0.596 nan 8.180 nan 0.000 0.393 89 T N 2.054 116.754 114.554 0.245 0.000 2.816 89 T HA 0.337 4.687 4.350 0.000 0.000 0.282 89 T C 1.356 175.964 174.700 -0.153 0.000 0.993 89 T CA -0.378 61.723 62.100 0.002 0.000 0.994 89 T CB 1.422 70.288 68.868 -0.004 0.000 1.025 89 T HN 0.560 nan 8.240 nan 0.000 0.529 90 R N 0.426 120.789 120.500 -0.228 0.000 2.083 90 R HA -0.075 4.265 4.340 0.000 0.000 0.237 90 R C 2.845 179.047 176.300 -0.163 0.000 1.137 90 R CA 1.441 57.415 56.100 -0.209 0.000 0.951 90 R CB -1.117 29.082 30.300 -0.167 0.000 0.851 90 R HN 0.854 nan 8.270 nan 0.000 0.434 91 A N 1.839 124.438 122.820 -0.368 0.000 1.884 91 A HA -0.286 4.034 4.320 0.000 0.000 0.219 91 A C 1.631 179.257 177.584 0.069 0.000 1.197 91 A CA 2.255 54.197 52.037 -0.159 0.000 0.637 91 A CB -0.690 18.114 19.000 -0.325 0.000 0.827 91 A HN 0.268 nan 8.150 nan 0.000 0.450 92 D N -0.146 120.319 120.400 0.108 0.000 2.108 92 D HA -0.116 4.525 4.640 0.000 0.000 0.190 92 D C 2.285 178.732 176.300 0.245 0.000 0.995 92 D CA 1.969 56.130 54.000 0.269 0.000 0.834 92 D CB -0.769 40.324 40.800 0.488 0.000 0.967 92 D HN 0.450 nan 8.370 nan 0.000 0.446 93 A N 0.483 123.356 122.820 0.087 0.000 1.972 93 A HA -0.114 4.206 4.320 0.000 0.000 0.219 93 A C 2.404 179.987 177.584 -0.001 0.000 1.169 93 A CA 0.887 52.926 52.037 0.002 0.000 0.635 93 A CB -0.822 17.934 19.000 -0.407 0.000 0.810 93 A HN 0.225 nan 8.150 nan 0.000 0.446 94 L N -0.375 120.862 121.223 0.024 0.000 2.353 94 L HA -0.200 4.140 4.340 0.000 0.000 0.220 94 L C 2.492 179.382 176.870 0.032 0.000 1.133 94 L CA 0.663 55.539 54.840 0.060 0.000 0.798 94 L CB -0.336 41.831 42.059 0.179 0.000 0.922 94 L HN 0.355 nan 8.230 nan 0.000 0.445 95 Q N -0.109 119.733 119.800 0.070 0.000 2.226 95 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 95 Q C 2.241 178.261 176.000 0.034 0.000 0.975 95 Q CA 1.465 57.309 55.803 0.069 0.000 0.866 95 Q CB -0.289 28.570 28.738 0.203 0.000 0.915 95 Q HN 0.580 nan 8.270 nan 0.000 0.440 96 I N 0.532 121.124 120.570 0.037 0.000 2.127 96 I HA -0.264 3.906 4.170 0.000 0.000 0.241 96 I C 2.405 178.471 176.117 -0.085 0.000 1.075 96 I CA 1.183 62.495 61.300 0.018 0.000 1.334 96 I CB -0.298 37.724 38.000 0.036 0.000 1.040 96 I HN 0.060 nan 8.210 nan 0.000 0.405 97 K N 0.981 121.303 120.400 -0.131 0.000 2.288 97 K HA -0.021 4.299 4.320 0.000 0.000 0.201 97 K C 2.118 178.481 176.600 -0.395 0.000 1.048 97 K CA 1.133 57.338 56.287 -0.137 0.000 0.956 97 K CB -0.095 32.402 32.500 -0.005 0.000 0.746 97 K HN 0.318 nan 8.250 nan 0.000 0.461 98 A N 0.443 122.781 122.820 -0.805 0.000 1.972 98 A HA -0.158 4.162 4.320 0.000 0.000 0.219 98 A C 1.566 178.561 177.584 -0.982 0.000 1.169 98 A CA 1.267 52.323 52.037 -1.636 0.000 0.635 98 A CB -0.415 17.721 19.000 -1.441 0.000 0.810 98 A HN 0.334 nan 8.150 nan 0.000 0.446 99 H N -1.081 117.682 119.070 -0.512 0.000 2.586 99 H HA 0.157 4.713 4.556 0.000 0.000 0.273 99 H C 0.576 175.743 175.328 -0.268 0.000 0.997 99 H CA 0.541 56.323 56.048 -0.443 0.000 1.177 99 H CB 0.204 29.554 29.762 -0.686 0.000 1.471 99 H HN 0.471 nan 8.280 nan 0.000 0.538 100 S N 2.066 117.683 115.700 -0.138 0.000 2.498 100 S HA -0.065 4.405 4.470 0.000 0.000 0.281 100 S C 0.086 174.645 174.600 -0.068 0.000 1.265 100 S CA -0.672 57.481 58.200 -0.078 0.000 1.071 100 S CB 0.368 63.533 63.200 -0.058 0.000 0.894 100 S HN 0.186 nan 8.310 nan 0.000 0.491 101 D N 4.253 124.625 120.400 -0.045 0.000 2.349 101 D HA 0.185 4.826 4.640 0.000 0.000 0.266 101 D C 0.918 177.209 176.300 -0.014 0.000 1.293 101 D CA 0.111 54.092 54.000 -0.031 0.000 0.926 101 D CB 0.806 41.593 40.800 -0.022 0.000 1.090 101 D HN 0.672 nan 8.370 nan 0.000 0.502 102 A N 3.024 125.841 122.820 -0.004 0.000 2.235 102 A HA -0.048 4.272 4.320 0.000 0.000 0.208 102 A C 1.816 179.403 177.584 0.005 0.000 1.172 102 A CA 0.988 53.031 52.037 0.010 0.000 0.786 102 A CB -0.304 18.715 19.000 0.030 0.000 0.804 102 A HN 0.611 nan 8.150 nan 0.000 0.479 103 T N -1.880 112.674 114.554 0.000 0.000 3.100 103 T HA 0.232 4.582 4.350 0.000 0.000 0.253 103 T C 0.739 175.438 174.700 -0.001 0.000 1.118 103 T CA 0.384 62.484 62.100 -0.000 0.000 1.058 103 T CB -1.264 67.603 68.868 -0.001 0.000 0.953 103 T HN 0.586 nan 8.240 nan 0.000 0.515 104 V N 0.296 120.209 119.914 -0.002 0.000 3.096 104 V HA 0.725 4.845 4.120 0.000 0.000 0.306 104 V C 0.687 176.780 176.094 -0.001 0.000 1.088 104 V CA -1.317 60.982 62.300 -0.002 0.000 1.129 104 V CB -0.275 31.545 31.823 -0.005 0.000 1.014 104 V HN 0.521 nan 8.190 nan 0.000 0.486 105 A N 3.023 125.843 122.820 -0.000 0.000 2.272 105 A HA 0.764 5.084 4.320 0.000 0.000 0.275 105 A C 0.859 178.445 177.584 0.002 0.000 1.096 105 A CA -0.230 51.807 52.037 0.002 0.000 0.822 105 A CB -0.023 18.978 19.000 0.002 0.000 1.088 105 A HN 2.363 nan 8.150 nan 0.000 0.495 106 A N -0.392 122.430 122.820 0.004 0.000 2.561 106 A HA 0.445 4.765 4.320 0.000 0.000 0.251 106 A C 1.603 179.190 177.584 0.005 0.000 1.062 106 A CA 0.975 53.015 52.037 0.005 0.000 0.761 106 A CB -1.200 17.804 19.000 0.007 0.000 0.986 106 A HN 2.742 nan 8.150 nan 0.000 0.510 107 G N 1.232 110.033 108.800 0.003 0.000 2.179 107 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 107 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 107 G C 0.271 175.170 174.900 -0.003 0.000 0.977 107 G CA 0.467 45.568 45.100 0.001 0.000 0.641 107 G HN 0.874 nan 8.290 nan 0.000 0.533 108 Q N 0.427 120.224 119.800 -0.004 0.000 2.312 108 Q HA 0.199 4.539 4.340 0.000 0.000 0.236 108 Q C 0.417 176.409 176.000 -0.013 0.000 0.965 108 Q CA -0.536 55.264 55.803 -0.006 0.000 0.894 108 Q CB 0.711 29.447 28.738 -0.004 0.000 1.225 108 Q HN 0.515 nan 8.270 nan 0.000 0.478 109 N N 0.519 119.210 118.700 -0.015 0.000 2.431 109 N HA -0.045 4.695 4.740 0.000 0.000 0.265 109 N C 0.638 176.137 175.510 -0.019 0.000 1.184 109 N CA 0.081 53.118 53.050 -0.022 0.000 0.943 109 N CB 0.632 39.105 38.487 -0.023 0.000 1.080 109 N HN 0.531 nan 8.380 nan 0.000 0.477 110 S N 4.179 119.867 115.700 -0.020 0.000 2.501 110 S HA 0.068 4.538 4.470 0.000 0.000 0.220 110 S C 1.088 175.675 174.600 -0.022 0.000 0.997 110 S CA -0.312 57.877 58.200 -0.019 0.000 0.919 110 S CB -0.023 63.167 63.200 -0.017 0.000 0.778 110 S HN 0.483 nan 8.310 nan 0.000 0.523 111 L N 2.294 123.503 121.223 -0.023 0.000 2.483 111 L HA 0.275 4.615 4.340 0.000 0.000 0.275 111 L C -2.334 174.528 176.870 -0.013 0.000 1.220 111 L CA -1.807 53.020 54.840 -0.021 0.000 0.833 111 L CB -0.426 41.615 42.059 -0.031 0.000 1.102 111 L HN 0.062 nan 8.230 nan 0.000 0.490 112 P HA 0.032 nan 4.420 nan 0.000 0.271 112 P C 0.152 177.458 177.300 0.010 0.000 1.226 112 P CA -0.078 63.036 63.100 0.024 0.000 0.765 112 P CB 1.022 32.774 31.700 0.087 0.000 0.835 113 A N 4.427 127.250 122.820 0.005 0.000 1.948 113 A HA -0.246 4.074 4.320 0.000 0.000 0.220 113 A C 1.911 179.480 177.584 -0.024 0.000 1.177 113 A CA 1.717 53.747 52.037 -0.011 0.000 0.636 113 A CB -0.963 18.034 19.000 -0.006 0.000 0.815 113 A HN 0.654 nan 8.150 nan 0.000 0.449 114 Q N -0.037 119.751 119.800 -0.020 0.000 2.435 114 Q HA 0.052 4.393 4.340 0.000 0.000 0.207 114 Q C 1.297 177.252 176.000 -0.075 0.000 0.956 114 Q CA 1.118 56.894 55.803 -0.045 0.000 0.917 114 Q CB -0.384 28.329 28.738 -0.042 0.000 0.997 114 Q HN 0.660 nan 8.270 nan 0.000 0.497 115 L N 1.120 122.304 121.223 -0.066 0.000 2.640 115 L HA 0.265 4.605 4.340 0.000 0.000 0.230 115 L C 0.224 177.022 176.870 -0.120 0.000 1.123 115 L CA -0.137 54.639 54.840 -0.107 0.000 0.900 115 L CB 0.426 42.435 42.059 -0.083 0.000 1.146 115 L HN -0.072 nan 8.230 nan 0.000 0.484 116 T N 1.428 115.929 114.554 -0.089 0.000 2.845 116 T HA 0.285 4.636 4.350 0.000 0.000 0.288 116 T C -0.059 174.587 174.700 -0.090 0.000 0.980 116 T CA -0.240 61.809 62.100 -0.085 0.000 1.071 116 T CB 1.848 70.683 68.868 -0.055 0.000 0.941 116 T HN 0.052 nan 8.240 nan 0.000 0.487 117 M N 4.105 123.649 119.600 -0.093 0.000 2.233 117 M HA 0.302 4.782 4.480 0.000 0.000 0.350 117 M C -2.286 173.987 176.300 -0.044 0.000 1.176 117 M CA -1.828 53.427 55.300 -0.074 0.000 1.150 117 M CB 0.819 33.382 32.600 -0.061 0.000 1.530 117 M HN 0.257 nan 8.290 nan 0.000 0.459 118 P HA -0.009 nan 4.420 nan 0.000 0.267 118 P C -1.315 175.978 177.300 -0.011 0.000 1.201 118 P CA 0.135 63.223 63.100 -0.020 0.000 0.775 118 P CB 0.290 31.980 31.700 -0.016 0.000 0.854 119 N N 1.603 120.302 118.700 -0.001 0.000 2.492 119 N HA 0.118 4.858 4.740 0.000 0.000 0.262 119 N C 0.089 175.615 175.510 0.028 0.000 1.202 119 N CA 0.155 53.214 53.050 0.015 0.000 0.926 119 N CB -0.121 38.380 38.487 0.023 0.000 1.078 119 N HN 0.314 nan 8.380 nan 0.000 0.454 120 I N 3.285 123.882 120.570 0.044 0.000 2.428 120 I HA 0.199 4.369 4.170 0.000 0.000 0.289 120 I C -1.865 174.346 176.117 0.157 0.000 1.019 120 I CA -1.867 59.484 61.300 0.085 0.000 1.351 120 I CB 1.027 39.060 38.000 0.055 0.000 1.412 120 I HN 0.261 nan 8.210 nan 0.000 0.513 121 P HA 0.084 nan 4.420 nan 0.000 0.271 121 P C 0.182 177.666 177.300 0.307 0.000 1.216 121 P CA -0.210 63.024 63.100 0.223 0.000 0.776 121 P CB 0.988 32.826 31.700 0.230 0.000 0.881 122 A N 3.320 126.258 122.820 0.197 0.000 1.908 122 A HA -0.177 4.143 4.320 0.000 0.000 0.218 122 A C 1.251 178.818 177.584 -0.029 0.000 1.181 122 A CA 1.905 54.038 52.037 0.160 0.000 0.627 122 A CB -1.198 17.843 19.000 0.067 0.000 0.818 122 A HN 0.655 nan 8.150 nan 0.000 0.445 123 D N 0.498 120.871 120.400 -0.045 0.000 2.870 123 D HA 0.188 4.828 4.640 0.000 0.000 0.241 123 D C 0.207 176.394 176.300 -0.188 0.000 1.234 123 D CA -0.715 53.175 54.000 -0.184 0.000 0.844 123 D CB -1.429 39.319 40.800 -0.088 0.000 1.051 123 D HN 0.432 nan 8.370 nan 0.000 0.469 124 F N -0.298 119.626 119.950 -0.043 0.000 2.539 124 F HA 0.408 4.935 4.527 0.000 0.000 0.340 124 F C -1.907 173.719 175.800 -0.290 0.000 1.185 124 F CA -1.928 55.949 58.000 -0.204 0.000 1.333 124 F CB -0.777 38.176 39.000 -0.077 0.000 1.152 124 F HN -0.143 nan 8.300 nan 0.000 0.602 125 P HA 0.388 nan 4.420 nan 0.000 0.281 125 P C -0.990 176.305 177.300 -0.008 0.000 1.281 125 P CA -0.484 62.501 63.100 -0.191 0.000 0.811 125 P CB 1.867 33.410 31.700 -0.262 0.000 1.154 126 V N -1.811 118.111 119.914 0.013 0.000 2.667 126 V HA 0.327 4.447 4.120 0.000 0.000 0.308 126 V C 1.536 177.663 176.094 0.054 0.000 1.048 126 V CA -0.675 61.672 62.300 0.079 0.000 0.928 126 V CB 1.301 33.176 31.823 0.086 0.000 1.004 126 V HN 0.617 nan 8.190 nan 0.000 0.444 127 I N 1.301 121.902 120.570 0.053 0.000 2.286 127 I HA -0.007 4.163 4.170 0.000 0.000 0.248 127 I C 0.660 176.812 176.117 0.059 0.000 1.115 127 I CA 1.528 62.840 61.300 0.020 0.000 1.392 127 I CB 0.134 38.036 38.000 -0.163 0.000 1.065 127 I HN 0.957 nan 8.210 nan 0.000 0.418 128 N N -0.470 118.265 118.700 0.058 0.000 2.554 128 N HA 0.167 4.907 4.740 0.000 0.000 0.271 128 N C -2.424 173.102 175.510 0.027 0.000 1.081 128 N CA -1.036 52.056 53.050 0.071 0.000 0.994 128 N CB 1.667 40.228 38.487 0.123 0.000 1.641 128 N HN -0.176 nan 8.380 nan 0.000 0.511 129 P HA 0.140 nan 4.420 nan 0.000 0.242 129 P C -0.318 176.944 177.300 -0.064 0.000 1.197 129 P CA 0.843 63.932 63.100 -0.019 0.000 0.765 129 P CB 0.583 32.271 31.700 -0.020 0.000 0.936 130 D N -0.968 119.388 120.400 -0.074 0.000 2.500 130 D HA 0.099 4.739 4.640 0.000 0.000 0.217 130 D C -0.217 175.982 176.300 -0.168 0.000 1.159 130 D CA 0.099 54.027 54.000 -0.120 0.000 0.828 130 D CB 1.028 41.787 40.800 -0.069 0.000 1.039 130 D HN -0.021 nan 8.370 nan 0.000 0.512 131 V N -0.338 119.491 119.914 -0.142 0.000 2.733 131 V HA 0.451 4.572 4.120 0.000 0.000 0.306 131 V C -1.471 174.679 176.094 0.094 0.000 1.084 131 V CA -0.827 61.407 62.300 -0.110 0.000 0.905 131 V CB 1.574 33.230 31.823 -0.280 0.000 1.010 131 V HN -0.078 nan 8.190 nan 0.000 0.424 132 W N 4.970 126.351 121.300 0.134 0.000 2.253 132 W HA 0.596 5.257 4.660 0.000 0.000 0.322 132 W C -0.232 176.504 176.519 0.361 0.000 1.342 132 W CA -0.487 57.005 57.345 0.245 0.000 1.218 132 W CB 1.184 30.822 29.460 0.297 0.000 1.205 132 W HN 0.496 nan 8.180 nan 0.000 0.551 133 V N 5.487 125.734 119.914 0.555 0.000 2.638 133 V HA 0.404 4.524 4.120 0.000 0.000 0.306 133 V C -0.298 176.004 176.094 0.347 0.000 1.052 133 V CA -0.727 61.791 62.300 0.363 0.000 0.885 133 V CB 1.370 33.241 31.823 0.079 0.000 0.999 133 V HN 0.757 nan 8.190 nan 0.000 0.424 134 W N 1.864 123.020 121.300 -0.239 0.000 4.480 134 W HA 0.520 5.180 4.660 0.000 0.000 0.613 134 W C -0.616 175.850 176.519 -0.089 0.000 3.468 134 W CA -0.366 56.621 57.345 -0.598 0.000 1.136 134 W CB -0.169 28.410 29.460 -1.469 0.000 2.120 134 W HN 0.357 nan 8.180 nan 0.000 0.350 135 D N 2.140 122.459 120.400 -0.135 0.000 2.658 135 D HA 0.249 4.889 4.640 0.000 0.000 0.230 135 D C -0.510 175.854 176.300 0.106 0.000 1.118 135 D CA 1.195 55.261 54.000 0.111 0.000 0.848 135 D CB 0.773 41.619 40.800 0.077 0.000 1.160 135 D HN 0.144 nan 8.370 nan 0.000 0.497 136 T N 2.620 117.306 114.554 0.220 0.000 2.991 136 T HA 0.552 4.902 4.350 0.000 0.000 0.303 136 T C -0.835 173.999 174.700 0.223 0.000 1.015 136 T CA -0.882 61.258 62.100 0.067 0.000 1.007 136 T CB 0.595 69.439 68.868 -0.040 0.000 1.034 136 T HN 0.501 nan 8.240 nan 0.000 0.446 137 W N 1.191 122.464 121.300 -0.044 0.000 3.055 137 W HA 0.874 5.534 4.660 0.000 0.000 0.340 137 W C -0.405 176.157 176.519 0.071 0.000 1.180 137 W CA -0.956 56.320 57.345 -0.115 0.000 1.077 137 W CB 0.859 30.252 29.460 -0.111 0.000 1.479 137 W HN 0.629 nan 8.180 nan 0.000 0.593 138 T N 0.029 114.777 114.554 0.323 0.000 2.693 138 T HA 0.514 4.864 4.350 0.000 0.000 0.278 138 T C -1.664 173.383 174.700 0.578 0.000 0.994 138 T CA -0.812 61.495 62.100 0.346 0.000 1.033 138 T CB 1.054 70.064 68.868 0.237 0.000 1.342 138 T HN 0.655 nan 8.240 nan 0.000 0.538 139 L N 3.464 125.017 121.223 0.551 0.000 2.283 139 L HA 0.667 5.007 4.340 0.000 0.000 0.287 139 L C -0.517 176.622 176.870 0.448 0.000 1.073 139 L CA -0.200 54.977 54.840 0.562 0.000 0.822 139 L CB -0.500 41.887 42.059 0.546 0.000 1.186 139 L HN 0.577 nan 8.230 nan 0.000 0.436 140 I N 1.557 122.351 120.570 0.372 0.000 2.740 140 I HA 0.667 4.837 4.170 0.000 0.000 0.303 140 I C -0.547 175.711 176.117 0.236 0.000 1.044 140 I CA -0.820 60.699 61.300 0.365 0.000 1.064 140 I CB 1.792 39.983 38.000 0.317 0.000 1.249 140 I HN 0.605 nan 8.210 nan 0.000 0.433 141 D N 3.531 124.088 120.400 0.261 0.000 2.478 141 D HA 0.117 4.757 4.640 0.000 0.000 0.269 141 D C 0.667 177.002 176.300 0.058 0.000 1.232 141 D CA -0.640 53.387 54.000 0.045 0.000 1.059 141 D CB 0.650 41.434 40.800 -0.027 0.000 1.104 141 D HN 0.807 nan 8.370 nan 0.000 0.566 142 K N -1.142 119.215 120.400 -0.071 0.000 2.519 142 K HA -0.150 4.170 4.320 0.000 0.000 0.196 142 K C 0.288 176.896 176.600 0.012 0.000 1.041 142 K CA 0.966 57.203 56.287 -0.083 0.000 0.954 142 K CB -0.367 32.014 32.500 -0.198 0.000 0.774 142 K HN 0.349 nan 8.250 nan 0.000 0.480 143 H N -0.248 118.945 119.070 0.205 0.000 2.581 143 H HA 0.355 4.911 4.556 0.000 0.000 0.275 143 H C 0.753 176.210 175.328 0.215 0.000 1.126 143 H CA -0.019 56.156 56.048 0.212 0.000 1.097 143 H CB 1.059 30.925 29.762 0.174 0.000 1.626 143 H HN 0.351 nan 8.280 nan 0.000 0.565 144 A N 0.297 123.314 122.820 0.329 0.000 3.413 144 A HA -0.227 4.093 4.320 0.000 0.000 0.268 144 A C 0.228 178.018 177.584 0.342 0.000 1.128 144 A CA 1.081 53.329 52.037 0.350 0.000 1.062 144 A CB -1.710 17.549 19.000 0.431 0.000 1.121 144 A HN 0.365 nan 8.150 nan 0.000 0.895 145 D N 0.857 121.458 120.400 0.336 0.000 2.414 145 D HA 0.307 4.947 4.640 0.000 0.000 0.242 145 D C 0.596 177.091 176.300 0.325 0.000 1.129 145 D CA 0.514 54.668 54.000 0.256 0.000 0.885 145 D CB 0.429 41.345 40.800 0.193 0.000 1.198 145 D HN 0.679 nan 8.370 nan 0.000 0.437 146 Q N 1.656 121.572 119.800 0.194 0.000 2.331 146 Q HA 0.319 4.659 4.340 0.000 0.000 0.257 146 Q C -0.751 175.341 176.000 0.153 0.000 0.957 146 Q CA -0.421 55.545 55.803 0.272 0.000 0.923 146 Q CB 0.884 29.780 28.738 0.263 0.000 1.212 146 Q HN 0.271 nan 8.270 nan 0.000 0.443 147 F N 1.323 121.397 119.950 0.206 0.000 2.415 147 F HA 0.221 4.748 4.527 0.000 0.000 0.348 147 F C 0.805 176.740 175.800 0.224 0.000 1.119 147 F CA -0.657 57.458 58.000 0.191 0.000 1.069 147 F CB 1.454 40.561 39.000 0.179 0.000 1.124 147 F HN 0.424 nan 8.300 nan 0.000 0.472 148 S N 3.093 118.986 115.700 0.322 0.000 2.603 148 S HA 0.359 4.829 4.470 0.000 0.000 0.268 148 S C -1.062 173.765 174.600 0.379 0.000 1.317 148 S CA -0.498 57.892 58.200 0.317 0.000 1.012 148 S CB 0.888 64.206 63.200 0.196 0.000 0.926 148 S HN 0.612 nan 8.310 nan 0.000 0.539 149 Y N 1.303 121.739 120.300 0.226 0.000 2.350 149 Y HA 0.330 4.880 4.550 0.000 0.000 0.338 149 Y C -0.104 175.898 175.900 0.170 0.000 0.961 149 Y CA -0.665 57.534 58.100 0.166 0.000 1.100 149 Y CB 0.805 39.329 38.460 0.107 0.000 1.179 149 Y HN 0.861 nan 8.280 nan 0.000 0.454 150 N N 4.561 123.011 118.700 -0.416 0.000 2.702 150 N HA -0.229 4.512 4.740 0.000 0.000 0.255 150 N C 0.870 176.297 175.510 -0.138 0.000 0.983 150 N CA 1.845 54.658 53.050 -0.395 0.000 0.768 150 N CB -1.037 37.148 38.487 -0.504 0.000 0.918 150 N HN 1.291 nan 8.380 nan 0.000 0.540 151 G N -3.097 105.616 108.800 -0.145 0.000 2.194 151 G HA2 -0.291 3.669 3.960 0.000 0.000 0.236 151 G HA3 -0.291 3.669 3.960 0.000 0.000 0.236 151 G C -0.233 174.430 174.900 -0.396 0.000 0.987 151 G CA 0.152 45.078 45.100 -0.291 0.000 0.635 151 G HN 0.350 nan 8.290 nan 0.000 0.520 152 W N 1.110 122.474 121.300 0.107 0.000 2.606 152 W HA 0.720 5.380 4.660 0.000 0.000 0.332 152 W C 0.338 176.991 176.519 0.223 0.000 1.052 152 W CA -0.929 56.525 57.345 0.181 0.000 1.223 152 W CB 1.080 30.655 29.460 0.191 0.000 1.383 152 W HN 0.069 nan 8.180 nan 0.000 0.524 153 E N 1.131 121.628 120.200 0.496 0.000 2.277 153 E HA 0.528 4.878 4.350 0.000 0.000 0.274 153 E C -1.003 175.984 176.600 0.646 0.000 1.022 153 E CA -0.635 56.056 56.400 0.484 0.000 0.853 153 E CB 1.803 31.737 29.700 0.389 0.000 1.086 153 E HN 0.132 nan 8.360 nan 0.000 0.397 154 V N 4.129 124.341 119.914 0.497 0.000 2.709 154 V HA 0.463 4.584 4.120 0.000 0.000 0.308 154 V C -0.401 175.675 176.094 -0.030 0.000 1.062 154 V CA -0.745 61.740 62.300 0.308 0.000 0.901 154 V CB 1.583 33.492 31.823 0.143 0.000 1.003 154 V HN 0.533 nan 8.190 nan 0.000 0.425 155 I N 0.437 120.824 120.570 -0.305 0.000 2.689 155 I HA 0.753 4.923 4.170 0.000 0.000 0.299 155 I C -1.513 174.205 176.117 -0.666 0.000 1.059 155 I CA -0.635 60.343 61.300 -0.537 0.000 1.055 155 I CB 2.278 39.885 38.000 -0.656 0.000 1.243 155 I HN 0.383 nan 8.210 nan 0.000 0.425 156 F N 3.486 123.115 119.950 -0.534 0.000 2.469 156 F HA 0.711 5.238 4.527 0.000 0.000 0.332 156 F C -0.077 175.046 175.800 -1.130 0.000 1.103 156 F CA -0.533 56.950 58.000 -0.863 0.000 0.979 156 F CB 1.865 40.027 39.000 -1.397 0.000 1.137 156 F HN 0.514 nan 8.300 nan 0.000 0.463 157 C N 3.138 122.093 119.300 -0.575 0.000 2.797 157 C HA 0.547 5.007 4.460 0.000 0.000 0.306 157 C C -0.723 174.041 174.990 -0.376 0.000 1.207 157 C CA -0.950 57.815 59.018 -0.421 0.000 1.507 157 C CB 1.764 29.428 27.740 -0.127 0.000 2.028 157 C HN 0.509 nan 8.230 nan 0.000 0.475 158 L N 3.320 124.259 121.223 -0.475 0.000 2.361 158 L HA 0.434 4.774 4.340 0.000 0.000 0.278 158 L C 0.942 177.347 176.870 -0.775 0.000 1.113 158 L CA 0.938 55.317 54.840 -0.768 0.000 0.849 158 L CB 0.406 41.598 42.059 -1.445 0.000 1.155 158 L HN 0.955 nan 8.230 nan 0.000 0.452 159 T N 1.091 115.500 114.554 -0.242 0.000 2.912 159 T HA 0.982 5.332 4.350 0.000 0.000 0.288 159 T C -0.440 174.573 174.700 0.521 0.000 1.030 159 T CA -0.451 61.776 62.100 0.213 0.000 1.020 159 T CB 2.279 71.272 68.868 0.208 0.000 1.056 159 T HN 0.785 nan 8.240 nan 0.000 0.480 160 A N 1.098 124.318 122.820 0.666 0.000 2.599 160 A HA 0.669 4.989 4.320 0.000 0.000 0.290 160 A C -1.679 176.147 177.584 0.403 0.000 1.101 160 A CA -0.809 51.617 52.037 0.649 0.000 0.674 160 A CB 1.622 21.119 19.000 0.827 0.000 1.277 160 A HN 0.832 nan 8.150 nan 0.000 0.419 161 D N 0.772 121.331 120.400 0.264 0.000 2.412 161 D HA 0.463 5.103 4.640 0.000 0.000 0.224 161 D C -1.852 173.989 176.300 -0.766 0.000 1.093 161 D CA -1.787 52.108 54.000 -0.175 0.000 0.850 161 D CB 1.541 42.308 40.800 -0.055 0.000 1.046 161 D HN 0.036 nan 8.370 nan 0.000 0.507 162 P HA -0.090 nan 4.420 nan 0.000 0.216 162 P C 0.232 177.021 177.300 -0.852 0.000 1.150 162 P CA 1.235 63.339 63.100 -1.661 0.000 0.843 162 P CB 0.306 31.292 31.700 -1.191 0.000 0.787 163 N N -1.440 116.924 118.700 -0.561 0.000 2.299 163 N HA 0.176 4.917 4.740 0.000 0.000 0.187 163 N C 0.816 176.138 175.510 -0.313 0.000 1.099 163 N CA -0.065 52.775 53.050 -0.350 0.000 0.867 163 N CB -0.170 38.176 38.487 -0.236 0.000 0.974 163 N HN 0.083 nan 8.380 nan 0.000 0.477 164 A N 0.336 122.908 122.820 -0.412 0.000 2.275 164 A HA 0.428 4.748 4.320 0.000 0.000 0.276 164 A C 1.814 179.153 177.584 -0.409 0.000 1.232 164 A CA 0.367 52.187 52.037 -0.362 0.000 0.814 164 A CB -0.601 18.180 19.000 -0.365 0.000 1.145 164 A HN 0.258 nan 8.150 nan 0.000 0.508 165 G N -2.039 106.611 108.800 -0.251 0.000 2.484 165 G HA2 0.149 4.109 3.960 0.000 0.000 0.218 165 G HA3 0.149 4.109 3.960 0.000 0.000 0.218 165 G C 0.489 175.342 174.900 -0.078 0.000 1.130 165 G CA 1.156 46.191 45.100 -0.109 0.000 0.784 165 G HN 0.745 nan 8.290 nan 0.000 0.543 166 Y N -0.815 119.468 120.300 -0.028 0.000 2.374 166 Y HA 0.700 5.250 4.550 0.000 0.000 0.322 166 Y C 0.669 176.660 175.900 0.153 0.000 1.275 166 Y CA -1.873 56.240 58.100 0.021 0.000 1.307 166 Y CB 0.515 38.932 38.460 -0.072 0.000 1.282 166 Y HN 0.027 nan 8.280 nan 0.000 0.509 167 G N 0.675 109.663 108.800 0.313 0.000 2.400 167 G HA2 0.212 4.173 3.960 0.000 0.000 0.301 167 G HA3 0.212 4.173 3.960 0.000 0.000 0.301 167 G C -0.119 174.870 174.900 0.148 0.000 1.154 167 G CA -0.695 44.550 45.100 0.242 0.000 0.852 167 G HN 0.852 nan 8.290 nan 0.000 0.511 168 F N 1.167 120.977 119.950 -0.233 0.000 2.085 168 F HA -0.231 4.296 4.527 0.000 0.000 0.299 168 F C 2.068 177.514 175.800 -0.591 0.000 1.096 168 F CA 2.387 59.835 58.000 -0.920 0.000 1.227 168 F CB 0.167 38.629 39.000 -0.896 0.000 0.983 168 F HN 0.416 nan 8.300 nan 0.000 0.482 169 D N -0.601 119.586 120.400 -0.355 0.000 2.350 169 D HA -0.141 4.499 4.640 0.000 0.000 0.216 169 D C 0.926 177.081 176.300 -0.242 0.000 0.968 169 D CA 1.300 55.110 54.000 -0.316 0.000 0.894 169 D CB -0.392 40.314 40.800 -0.156 0.000 0.909 169 D HN 0.428 nan 8.370 nan 0.000 0.520 170 D N -0.250 120.034 120.400 -0.192 0.000 2.643 170 D HA 0.032 4.672 4.640 0.000 0.000 0.244 170 D C 1.558 177.771 176.300 -0.145 0.000 1.257 170 D CA -0.216 53.732 54.000 -0.086 0.000 0.831 170 D CB 0.109 40.914 40.800 0.008 0.000 1.043 170 D HN 0.127 nan 8.370 nan 0.000 0.488 171 R N -0.856 119.376 120.500 -0.446 0.000 2.275 171 R HA 0.017 4.357 4.340 0.000 0.000 0.199 171 R C 0.981 177.152 176.300 -0.214 0.000 0.989 171 R CA 0.457 56.320 56.100 -0.394 0.000 1.016 171 R CB -0.413 29.503 30.300 -0.639 0.000 0.918 171 R HN 0.303 nan 8.270 nan 0.000 0.473 172 H N 1.531 120.582 119.070 -0.032 0.000 2.326 172 H HA -0.049 4.507 4.556 0.000 0.000 0.301 172 H C 2.198 177.783 175.328 0.428 0.000 1.081 172 H CA 1.888 58.101 56.048 0.275 0.000 1.334 172 H CB -0.050 29.832 29.762 0.200 0.000 1.385 172 H HN 0.251 nan 8.280 nan 0.000 0.504 173 V N -0.279 119.680 119.914 0.074 0.000 3.383 173 V HA -0.115 4.005 4.120 0.000 0.000 0.272 173 V C 0.735 176.634 176.094 -0.327 0.000 1.181 173 V CA 1.510 63.637 62.300 -0.288 0.000 1.171 173 V CB -1.025 30.393 31.823 -0.675 0.000 0.800 173 V HN 0.316 nan 8.190 nan 0.000 0.515 174 H N 0.114 119.194 119.070 0.017 0.000 2.893 174 H HA 0.702 5.258 4.556 0.000 0.000 0.270 174 H C 1.338 176.788 175.328 0.202 0.000 1.095 174 H CA 0.337 56.383 56.048 -0.003 0.000 1.186 174 H CB 0.534 30.078 29.762 -0.364 0.000 1.562 174 H HN 0.580 nan 8.280 nan 0.000 0.536 175 A N 1.575 124.677 122.820 0.469 0.000 2.462 175 A HA 0.378 4.698 4.320 0.000 0.000 0.243 175 A C 0.172 177.941 177.584 0.307 0.000 1.076 175 A CA -0.030 52.315 52.037 0.514 0.000 0.773 175 A CB 0.296 19.683 19.000 0.645 0.000 1.010 175 A HN 0.217 nan 8.150 nan 0.000 0.493 176 R N 1.336 121.953 120.500 0.194 0.000 2.686 176 R HA 0.423 4.763 4.340 0.000 0.000 0.283 176 R C -1.062 175.231 176.300 -0.012 0.000 0.978 176 R CA -0.678 55.450 56.100 0.046 0.000 0.897 176 R CB 1.477 31.731 30.300 -0.077 0.000 1.192 176 R HN 0.730 nan 8.270 nan 0.000 0.457 177 I N 1.816 122.293 120.570 -0.155 0.000 2.452 177 I HA 0.213 4.384 4.170 0.000 0.000 0.287 177 I C 1.194 177.221 176.117 -0.151 0.000 1.079 177 I CA 0.391 61.538 61.300 -0.255 0.000 1.387 177 I CB 0.977 38.656 38.000 -0.535 0.000 1.404 177 I HN 0.569 nan 8.210 nan 0.000 0.522 178 G N 5.876 114.670 108.800 -0.010 0.000 2.644 178 G HA2 0.788 4.748 3.960 0.000 0.000 0.307 178 G HA3 0.788 4.748 3.960 0.000 0.000 0.307 178 G C -1.233 173.760 174.900 0.155 0.000 1.250 178 G CA -0.564 44.624 45.100 0.147 0.000 0.996 178 G HN 0.555 nan 8.290 nan 0.000 0.489 179 F N -1.751 118.160 119.950 -0.066 0.000 2.588 179 F HA 0.833 5.360 4.527 0.000 0.000 0.310 179 F C -1.644 174.096 175.800 -0.099 0.000 1.082 179 F CA -1.723 56.230 58.000 -0.079 0.000 0.929 179 F CB 1.692 40.669 39.000 -0.038 0.000 1.254 179 F HN 0.324 nan 8.300 nan 0.000 0.455 180 F N 1.719 121.632 119.950 -0.062 0.000 2.575 180 F HA 0.722 5.249 4.527 0.000 0.000 0.330 180 F C -0.695 175.305 175.800 0.334 0.000 1.056 180 F CA -1.132 56.861 58.000 -0.010 0.000 0.964 180 F CB 2.086 41.011 39.000 -0.125 0.000 1.258 180 F HN 0.667 nan 8.300 nan 0.000 0.484 181 Y N -0.552 120.129 120.300 0.635 0.000 2.625 181 Y HA 0.840 5.390 4.550 0.000 0.000 0.338 181 Y C -1.081 175.224 175.900 0.674 0.000 1.123 181 Y CA -1.639 56.893 58.100 0.720 0.000 1.046 181 Y CB 1.577 40.280 38.460 0.406 0.000 1.299 181 Y HN 0.684 nan 8.280 nan 0.000 0.464 182 R N 1.194 122.133 120.500 0.731 0.000 2.728 182 R HA 0.501 4.841 4.340 0.000 0.000 0.274 182 R C -1.825 174.718 176.300 0.406 0.000 1.030 182 R CA -1.019 55.327 56.100 0.411 0.000 0.876 182 R CB 1.527 31.672 30.300 -0.259 0.000 1.259 182 R HN 0.846 nan 8.270 nan 0.000 0.468 183 R N 0.999 121.566 120.500 0.111 0.000 2.522 183 R HA 0.371 4.711 4.340 0.000 0.000 0.284 183 R C 0.055 176.286 176.300 -0.114 0.000 1.032 183 R CA 1.048 57.027 56.100 -0.203 0.000 1.049 183 R CB 0.538 30.692 30.300 -0.244 0.000 0.956 183 R HN 0.726 nan 8.270 nan 0.000 0.422 184 A N 2.423 125.170 122.820 -0.122 0.000 2.267 184 A HA 0.476 4.797 4.320 0.000 0.000 0.271 184 A C 0.957 178.501 177.584 -0.065 0.000 1.131 184 A CA -0.046 51.966 52.037 -0.041 0.000 0.818 184 A CB -0.365 18.636 19.000 0.001 0.000 1.118 184 A HN 1.031 nan 8.150 nan 0.000 0.501 185 G N -1.611 107.170 108.800 -0.030 0.000 2.225 185 G HA2 -0.201 3.759 3.960 0.000 0.000 0.267 185 G HA3 -0.201 3.759 3.960 0.000 0.000 0.267 185 G C -0.119 174.760 174.900 -0.036 0.000 1.024 185 G CA 0.756 45.836 45.100 -0.032 0.000 0.784 185 G HN 0.779 nan 8.290 nan 0.000 0.507 186 I N 1.164 121.713 120.570 -0.036 0.000 2.447 186 I HA 0.286 4.456 4.170 0.000 0.000 0.287 186 I C -1.960 174.141 176.117 -0.028 0.000 1.023 186 I CA -2.402 58.874 61.300 -0.039 0.000 1.083 186 I CB 2.234 40.199 38.000 -0.058 0.000 1.245 186 I HN -0.121 nan 8.210 nan 0.000 0.434 187 P HA 0.059 nan 4.420 nan 0.000 0.266 187 P C 0.555 177.842 177.300 -0.022 0.000 1.195 187 P CA -0.139 62.953 63.100 -0.014 0.000 0.768 187 P CB 1.035 32.725 31.700 -0.016 0.000 0.838 188 A N 2.969 125.780 122.820 -0.016 0.000 2.076 188 A HA -0.172 4.148 4.320 0.000 0.000 0.220 188 A C 2.102 179.672 177.584 -0.025 0.000 1.160 188 A CA 1.900 53.926 52.037 -0.018 0.000 0.653 188 A CB -1.332 17.665 19.000 -0.006 0.000 0.801 188 A HN 0.648 nan 8.150 nan 0.000 0.455 189 S N -1.265 114.415 115.700 -0.033 0.000 2.507 189 S HA -0.033 4.438 4.470 0.000 0.000 0.235 189 S C 1.581 176.169 174.600 -0.021 0.000 0.988 189 S CA 1.160 59.343 58.200 -0.030 0.000 0.944 189 S CB -0.182 62.996 63.200 -0.037 0.000 0.762 189 S HN 0.475 nan 8.310 nan 0.000 0.526 190 R N 1.082 121.568 120.500 -0.023 0.000 2.432 190 R HA 0.363 4.703 4.340 0.000 0.000 0.260 190 R C 0.052 176.337 176.300 -0.026 0.000 0.935 190 R CA -0.165 55.921 56.100 -0.023 0.000 1.080 190 R CB 0.323 30.607 30.300 -0.026 0.000 1.155 190 R HN 0.487 nan 8.270 nan 0.000 0.531 191 R N -0.560 119.924 120.500 -0.027 0.000 2.892 191 R HA 0.510 4.850 4.340 0.000 0.000 0.265 191 R C -2.531 173.761 176.300 -0.014 0.000 1.025 191 R CA -2.255 53.823 56.100 -0.036 0.000 0.982 191 R CB 0.067 30.324 30.300 -0.072 0.000 1.185 191 R HN -0.141 nan 8.270 nan 0.000 0.484 192 P HA -0.116 nan 4.420 nan 0.000 0.266 192 P C 0.910 178.233 177.300 0.038 0.000 1.193 192 P CA -0.100 63.006 63.100 0.009 0.000 0.770 192 P CB 0.568 32.272 31.700 0.007 0.000 0.836 193 V N 2.873 122.818 119.914 0.051 0.000 2.380 193 V HA -0.258 3.863 4.120 0.000 0.000 0.251 193 V C 1.471 177.639 176.094 0.124 0.000 1.063 193 V CA 2.562 64.921 62.300 0.099 0.000 1.055 193 V CB -1.180 30.681 31.823 0.063 0.000 0.657 193 V HN 0.771 nan 8.190 nan 0.000 0.455 194 N N -1.469 117.267 118.700 0.061 0.000 2.370 194 N HA 0.280 5.021 4.740 0.000 0.000 0.198 194 N C 1.255 176.862 175.510 0.163 0.000 1.156 194 N CA 0.786 53.882 53.050 0.076 0.000 0.839 194 N CB 0.713 39.223 38.487 0.038 0.000 0.989 194 N HN 0.584 nan 8.380 nan 0.000 0.468 195 G N 0.057 108.930 108.800 0.121 0.000 2.279 195 G HA2 -0.246 3.714 3.960 0.000 0.000 0.223 195 G HA3 -0.246 3.714 3.960 0.000 0.000 0.223 195 G C 0.784 175.540 174.900 -0.241 0.000 1.015 195 G CA -0.228 44.888 45.100 0.026 0.000 0.621 195 G HN 1.148 nan 8.290 nan 0.000 0.506 196 G N -0.794 107.957 108.800 -0.082 0.000 2.176 196 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 196 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 196 G C 0.219 175.070 174.900 -0.082 0.000 1.024 196 G CA 0.616 45.663 45.100 -0.089 0.000 0.755 196 G HN 1.176 nan 8.290 nan 0.000 0.507 197 W N 1.040 122.380 121.300 0.067 0.000 2.358 197 W HA 0.528 5.189 4.660 0.000 0.000 0.307 197 W C 1.144 177.728 176.519 0.109 0.000 1.203 197 W CA 0.023 57.425 57.345 0.095 0.000 1.279 197 W CB 1.013 30.495 29.460 0.037 0.000 1.264 197 W HN 0.330 nan 8.180 nan 0.000 0.474 198 T N 2.411 117.059 114.554 0.157 0.000 2.882 198 T HA 0.268 4.619 4.350 0.000 0.000 0.287 198 T C -0.862 173.700 174.700 -0.231 0.000 0.992 198 T CA -0.511 61.538 62.100 -0.085 0.000 1.076 198 T CB 0.728 69.440 68.868 -0.260 0.000 0.961 198 T HN 0.371 nan 8.240 nan 0.000 0.490 199 Y N 2.308 122.398 120.300 -0.350 0.000 2.327 199 Y HA 0.501 5.051 4.550 0.000 0.000 0.336 199 Y C 1.134 176.641 175.900 -0.656 0.000 1.035 199 Y CA -0.779 56.883 58.100 -0.730 0.000 1.165 199 Y CB 0.898 39.008 38.460 -0.582 0.000 1.181 199 Y HN 0.887 nan 8.280 nan 0.000 0.494 200 G N 3.159 111.238 108.800 -1.202 0.000 2.838 200 G HA2 0.402 4.362 3.960 0.000 0.000 0.210 200 G HA3 0.402 4.362 3.960 0.000 0.000 0.210 200 G C 0.508 174.726 174.900 -1.136 0.000 1.153 200 G CA 0.387 44.787 45.100 -1.166 0.000 0.778 200 G HN 1.274 nan 8.290 nan 0.000 0.539 201 G N -0.541 107.243 108.800 -1.693 0.000 2.526 201 G HA2 -0.148 3.812 3.960 0.000 0.000 0.250 201 G HA3 -0.148 3.812 3.960 0.000 0.000 0.250 201 G C -0.509 174.130 174.900 -0.436 0.000 1.289 201 G CA -0.615 43.823 45.100 -1.104 0.000 0.947 201 G HN 0.571 nan 8.290 nan 0.000 0.517 202 H N -0.528 118.525 119.070 -0.027 0.000 2.871 202 H HA 0.304 4.860 4.556 0.000 0.000 0.355 202 H C 1.543 176.979 175.328 0.180 0.000 1.092 202 H CA 0.100 56.193 56.048 0.075 0.000 1.420 202 H CB 1.178 30.985 29.762 0.074 0.000 1.400 202 H HN 0.530 nan 8.280 nan 0.000 0.604 203 L N 2.376 123.666 121.223 0.111 0.000 2.162 203 L HA 0.153 4.493 4.340 0.000 0.000 0.205 203 L C -0.192 176.661 176.870 -0.027 0.000 1.086 203 L CA 1.267 56.021 54.840 -0.143 0.000 0.778 203 L CB 0.060 41.733 42.059 -0.643 0.000 0.928 203 L HN 0.406 nan 8.230 nan 0.000 0.446 204 F N 1.108 121.052 119.950 -0.010 0.000 2.425 204 F HA 0.457 4.984 4.527 0.000 0.000 0.331 204 F C -1.591 174.294 175.800 0.141 0.000 1.085 204 F CA -2.749 55.280 58.000 0.049 0.000 1.028 204 F CB 0.275 39.263 39.000 -0.021 0.000 1.177 204 F HN -0.088 nan 8.300 nan 0.000 0.487 205 P HA -0.038 nan 4.420 nan 0.000 0.268 205 P C -0.062 177.352 177.300 0.189 0.000 1.208 205 P CA 0.064 63.316 63.100 0.253 0.000 0.777 205 P CB 0.926 32.753 31.700 0.212 0.000 0.875 206 D N 1.892 122.382 120.400 0.150 0.000 2.097 206 D HA -0.101 4.539 4.640 0.000 0.000 0.197 206 D C 2.111 178.456 176.300 0.076 0.000 0.984 206 D CA 1.829 55.897 54.000 0.114 0.000 0.826 206 D CB -0.631 40.239 40.800 0.116 0.000 0.973 206 D HN 0.588 nan 8.370 nan 0.000 0.460 207 G N 0.681 109.519 108.800 0.063 0.000 2.498 207 G HA2 -0.094 3.866 3.960 0.000 0.000 0.219 207 G HA3 -0.094 3.866 3.960 0.000 0.000 0.219 207 G C 1.616 176.503 174.900 -0.022 0.000 1.119 207 G CA 0.901 46.023 45.100 0.036 0.000 0.766 207 G HN 0.350 nan 8.290 nan 0.000 0.552 208 A N 1.156 123.933 122.820 -0.071 0.000 1.930 208 A HA 0.091 4.411 4.320 0.000 0.000 0.215 208 A C 2.683 179.887 177.584 -0.634 0.000 1.176 208 A CA 1.991 53.859 52.037 -0.282 0.000 0.632 208 A CB -0.510 18.358 19.000 -0.219 0.000 0.819 208 A HN 0.636 nan 8.150 nan 0.000 0.445 209 S N -0.095 115.322 115.700 -0.471 0.000 2.428 209 S HA 0.188 4.659 4.470 0.000 0.000 0.230 209 S C 1.889 176.438 174.600 -0.085 0.000 1.014 209 S CA 0.995 59.014 58.200 -0.301 0.000 0.957 209 S CB -0.358 62.911 63.200 0.115 0.000 0.784 209 S HN 0.778 nan 8.310 nan 0.000 0.499 210 A N 1.133 123.934 122.820 -0.033 0.000 2.119 210 A HA 0.101 4.422 4.320 0.000 0.000 0.216 210 A C 2.136 179.741 177.584 0.036 0.000 1.152 210 A CA 0.778 52.851 52.037 0.059 0.000 0.708 210 A CB -0.669 18.407 19.000 0.127 0.000 0.805 210 A HN 0.599 nan 8.150 nan 0.000 0.460 211 Q N -0.457 119.311 119.800 -0.054 0.000 2.308 211 Q HA -0.146 4.194 4.340 0.000 0.000 0.209 211 Q C 1.732 177.677 176.000 -0.092 0.000 0.985 211 Q CA 1.602 57.373 55.803 -0.054 0.000 0.881 211 Q CB -0.340 28.349 28.738 -0.083 0.000 0.917 211 Q HN 0.533 nan 8.270 nan 0.000 0.443 212 V N -0.804 118.994 119.914 -0.193 0.000 2.809 212 V HA -0.187 3.933 4.120 0.000 0.000 0.256 212 V C 0.715 176.516 176.094 -0.488 0.000 1.080 212 V CA 1.453 63.519 62.300 -0.391 0.000 1.102 212 V CB -0.337 31.134 31.823 -0.585 0.000 0.705 212 V HN 0.408 nan 8.190 nan 0.000 0.475 213 Y N -0.516 119.755 120.300 -0.048 0.000 2.588 213 Y HA 0.630 5.180 4.550 0.000 0.000 0.247 213 Y C 1.374 177.331 175.900 0.096 0.000 1.157 213 Y CA -0.274 57.816 58.100 -0.017 0.000 1.215 213 Y CB 0.099 38.468 38.460 -0.151 0.000 1.245 213 Y HN 0.087 nan 8.280 nan 0.000 0.534 214 A N 1.074 123.997 122.820 0.172 0.000 2.592 214 A HA 0.273 4.593 4.320 0.000 0.000 0.250 214 A C 1.599 179.254 177.584 0.118 0.000 1.017 214 A CA 1.393 53.511 52.037 0.135 0.000 0.794 214 A CB -0.980 18.057 19.000 0.063 0.000 0.917 214 A HN 1.093 nan 8.150 nan 0.000 0.515 215 G N 1.802 110.670 108.800 0.113 0.000 2.143 215 G HA2 -0.208 3.752 3.960 0.000 0.000 0.249 215 G HA3 -0.208 3.752 3.960 0.000 0.000 0.249 215 G C 0.034 174.982 174.900 0.080 0.000 0.981 215 G CA 0.606 45.747 45.100 0.069 0.000 0.665 215 G HN 1.039 nan 8.290 nan 0.000 0.528 216 Q N -0.310 119.576 119.800 0.144 0.000 2.306 216 Q HA 0.678 5.018 4.340 0.000 0.000 0.269 216 Q C 0.098 176.172 176.000 0.123 0.000 1.053 216 Q CA -0.187 55.703 55.803 0.144 0.000 0.879 216 Q CB 1.734 30.598 28.738 0.210 0.000 1.344 216 Q HN 0.457 nan 8.270 nan 0.000 0.464 217 T N -0.490 114.109 114.554 0.074 0.000 2.771 217 T HA 0.638 4.988 4.350 0.000 0.000 0.281 217 T C -1.061 173.663 174.700 0.040 0.000 0.982 217 T CA -0.383 61.696 62.100 -0.035 0.000 0.978 217 T CB 0.288 69.132 68.868 -0.039 0.000 0.930 217 T HN 0.573 nan 8.240 nan 0.000 0.447 218 Y N -0.031 120.238 120.300 -0.052 0.000 2.656 218 Y HA 0.618 5.168 4.550 0.000 0.000 0.334 218 Y C 0.834 176.715 175.900 -0.031 0.000 1.179 218 Y CA -0.640 57.419 58.100 -0.068 0.000 1.050 218 Y CB 0.747 39.120 38.460 -0.145 0.000 1.308 218 Y HN 0.526 nan 8.280 nan 0.000 0.456 219 T N -2.904 111.752 114.554 0.169 0.000 3.040 219 T HA 0.361 4.711 4.350 0.000 0.000 0.252 219 T C -0.105 174.710 174.700 0.192 0.000 1.064 219 T CA 0.258 62.419 62.100 0.102 0.000 1.110 219 T CB -0.135 68.771 68.868 0.064 0.000 0.921 219 T HN 0.609 nan 8.240 nan 0.000 0.480 220 N N 1.404 120.281 118.700 0.296 0.000 2.264 220 N HA 0.301 5.041 4.740 0.000 0.000 0.288 220 N C -1.915 173.659 175.510 0.107 0.000 1.094 220 N CA -0.482 52.673 53.050 0.176 0.000 0.817 220 N CB 2.420 40.898 38.487 -0.015 0.000 1.604 220 N HN 0.153 nan 8.380 nan 0.000 0.473 221 Q N 1.855 121.661 119.800 0.010 0.000 2.275 221 Q HA 0.647 4.988 4.340 0.000 0.000 0.266 221 Q C -1.935 174.054 176.000 -0.018 0.000 1.002 221 Q CA -0.522 55.172 55.803 -0.182 0.000 0.761 221 Q CB 1.999 30.512 28.738 -0.375 0.000 1.255 221 Q HN 0.793 nan 8.270 nan 0.000 0.446 222 A N 3.638 126.448 122.820 -0.017 0.000 2.435 222 A HA 0.769 5.090 4.320 0.000 0.000 0.296 222 A C -1.171 176.492 177.584 0.133 0.000 1.147 222 A CA -0.649 51.435 52.037 0.078 0.000 0.775 222 A CB 1.396 20.476 19.000 0.134 0.000 1.340 222 A HN 0.721 nan 8.150 nan 0.000 0.427 223 E N 0.430 120.799 120.200 0.281 0.000 2.129 223 E HA 0.382 4.732 4.350 0.000 0.000 0.268 223 E C -1.538 175.426 176.600 0.608 0.000 0.900 223 E CA -0.190 56.457 56.400 0.413 0.000 0.755 223 E CB 1.199 31.017 29.700 0.197 0.000 1.117 223 E HN 0.547 nan 8.360 nan 0.000 0.410 224 W N 1.118 122.625 121.300 0.346 0.000 2.703 224 W HA 0.349 5.009 4.660 0.000 0.000 0.359 224 W C 0.774 177.436 176.519 0.238 0.000 1.168 224 W CA -1.245 56.255 57.345 0.259 0.000 1.177 224 W CB 0.886 30.495 29.460 0.248 0.000 1.434 224 W HN 0.404 nan 8.180 nan 0.000 0.618 225 S N 0.271 116.166 115.700 0.325 0.000 2.617 225 S HA 0.826 5.296 4.470 0.000 0.000 0.259 225 S C 0.097 174.564 174.600 -0.222 0.000 1.301 225 S CA 0.650 58.870 58.200 0.034 0.000 0.984 225 S CB 1.369 64.588 63.200 0.032 0.000 0.954 225 S HN 0.939 nan 8.310 nan 0.000 0.572 226 G N 0.134 108.403 108.800 -0.886 0.000 2.539 226 G HA2 0.508 4.468 3.960 0.000 0.000 0.138 226 G HA3 0.508 4.468 3.960 0.000 0.000 0.138 226 G C -0.821 173.318 174.900 -1.269 0.000 1.148 226 G CA -0.027 44.638 45.100 -0.725 0.000 1.057 226 G HN 1.827 nan 8.290 nan 0.000 0.511 227 S N -1.268 113.934 115.700 -0.830 0.000 2.618 227 S HA 0.809 5.279 4.470 0.000 0.000 0.277 227 S C -1.116 173.421 174.600 -0.105 0.000 1.138 227 S CA -0.374 57.448 58.200 -0.630 0.000 0.844 227 S CB 1.905 64.976 63.200 -0.216 0.000 1.127 227 S HN 1.052 nan 8.310 nan 0.000 0.474 228 S N 0.762 116.539 115.700 0.128 0.000 2.596 228 S HA 0.561 5.031 4.470 0.000 0.000 0.318 228 S C -0.610 174.073 174.600 0.138 0.000 1.097 228 S CA -0.722 57.502 58.200 0.039 0.000 1.080 228 S CB 0.943 63.902 63.200 -0.401 0.000 0.991 228 S HN 0.725 nan 8.310 nan 0.000 0.471 229 R N 3.551 124.128 120.500 0.127 0.000 2.295 229 R HA 0.424 4.764 4.340 0.000 0.000 0.324 229 R C -0.758 175.577 176.300 0.058 0.000 0.968 229 R CA -0.644 55.535 56.100 0.132 0.000 0.837 229 R CB 0.551 30.986 30.300 0.225 0.000 1.133 229 R HN 0.594 nan 8.270 nan 0.000 0.450 230 L N 6.801 128.033 121.223 0.016 0.000 2.485 230 L HA 0.024 4.364 4.340 0.000 0.000 0.279 230 L C 0.760 177.554 176.870 -0.126 0.000 1.124 230 L CA -0.122 54.666 54.840 -0.087 0.000 0.888 230 L CB 0.717 42.643 42.059 -0.221 0.000 1.217 230 L HN 0.945 nan 8.230 nan 0.000 0.464 231 M N 2.088 121.631 119.600 -0.094 0.000 2.156 231 M HA -0.033 4.448 4.480 0.000 0.000 0.264 231 M C 0.481 176.711 176.300 -0.117 0.000 1.067 231 M CA 1.213 56.464 55.300 -0.083 0.000 1.131 231 M CB -0.363 32.200 32.600 -0.062 0.000 1.368 231 M HN 0.537 nan 8.290 nan 0.000 0.416 232 Q N 0.621 120.343 119.800 -0.130 0.000 2.400 232 Q HA 0.271 4.612 4.340 0.000 0.000 0.255 232 Q C 0.983 176.849 176.000 -0.224 0.000 1.008 232 Q CA -0.119 55.605 55.803 -0.131 0.000 0.841 232 Q CB 1.909 30.610 28.738 -0.062 0.000 1.220 232 Q HN 0.394 nan 8.270 nan 0.000 0.474 233 I N 2.718 123.079 120.570 -0.348 0.000 2.185 233 I HA -0.314 3.856 4.170 0.000 0.000 0.246 233 I C 0.731 176.584 176.117 -0.440 0.000 1.088 233 I CA 1.579 62.543 61.300 -0.560 0.000 1.347 233 I CB 0.357 38.033 38.000 -0.540 0.000 1.041 233 I HN 0.617 nan 8.210 nan 0.000 0.415 234 H N -1.109 117.957 119.070 -0.007 0.000 2.481 234 H HA 0.446 5.002 4.556 0.000 0.000 0.273 234 H C 0.481 175.837 175.328 0.048 0.000 1.145 234 H CA 0.127 56.202 56.048 0.044 0.000 0.964 234 H CB -0.198 29.594 29.762 0.050 0.000 1.722 234 H HN 0.337 nan 8.280 nan 0.000 0.573 235 G N 1.348 110.211 108.800 0.104 0.000 3.122 235 G HA2 0.116 4.076 3.960 0.000 0.000 0.180 235 G HA3 0.116 4.076 3.960 0.000 0.000 0.180 235 G C 0.468 175.434 174.900 0.110 0.000 1.279 235 G CA -0.585 44.573 45.100 0.096 0.000 0.987 235 G HN 0.339 nan 8.290 nan 0.000 0.589 236 N N -1.247 117.439 118.700 -0.024 0.000 2.184 236 N HA 0.119 4.859 4.740 0.000 0.000 0.234 236 N C -0.248 175.091 175.510 -0.285 0.000 1.282 236 N CA -0.155 52.752 53.050 -0.239 0.000 0.877 236 N CB 0.626 38.929 38.487 -0.307 0.000 1.184 236 N HN 0.192 nan 8.380 nan 0.000 0.510 237 T N 1.460 115.908 114.554 -0.177 0.000 2.794 237 T HA 0.367 4.718 4.350 0.000 0.000 0.296 237 T C -0.131 174.488 174.700 -0.134 0.000 0.949 237 T CA -0.375 61.625 62.100 -0.166 0.000 1.101 237 T CB 1.157 69.953 68.868 -0.121 0.000 0.905 237 T HN 0.208 nan 8.240 nan 0.000 0.516 238 V N 2.604 122.448 119.914 -0.115 0.000 2.604 238 V HA 0.832 4.952 4.120 0.000 0.000 0.305 238 V C -0.260 175.821 176.094 -0.022 0.000 1.043 238 V CA -0.728 61.555 62.300 -0.028 0.000 0.888 238 V CB 2.154 34.022 31.823 0.076 0.000 0.995 238 V HN 0.746 nan 8.190 nan 0.000 0.429 239 S N 4.839 120.494 115.700 -0.074 0.000 2.438 239 S HA 0.647 5.117 4.470 0.000 0.000 0.316 239 S C -0.651 173.739 174.600 -0.350 0.000 1.084 239 S CA -0.494 57.557 58.200 -0.248 0.000 1.107 239 S CB 0.904 63.894 63.200 -0.350 0.000 0.981 239 S HN 1.000 nan 8.310 nan 0.000 0.466 240 V N 6.787 126.522 119.914 -0.299 0.000 2.383 240 V HA 0.445 4.565 4.120 0.000 0.000 0.275 240 V C -0.698 175.198 176.094 -0.330 0.000 1.036 240 V CA -0.461 61.686 62.300 -0.254 0.000 0.889 240 V CB 0.244 31.932 31.823 -0.224 0.000 0.985 240 V HN 0.818 nan 8.190 nan 0.000 0.459 241 F N 6.405 126.347 119.950 -0.012 0.000 2.420 241 F HA 0.715 5.243 4.527 0.000 0.000 0.342 241 F C 0.024 175.829 175.800 0.008 0.000 1.113 241 F CA -0.490 57.479 58.000 -0.051 0.000 1.059 241 F CB 1.038 39.935 39.000 -0.170 0.000 1.128 241 F HN 0.609 nan 8.300 nan 0.000 0.475 242 Y N -1.378 118.938 120.300 0.026 0.000 2.725 242 Y HA 0.688 5.238 4.550 0.000 0.000 0.333 242 Y C -1.326 174.610 175.900 0.060 0.000 1.242 242 Y CA -1.461 56.650 58.100 0.019 0.000 1.059 242 Y CB 1.076 39.621 38.460 0.142 0.000 1.306 242 Y HN 0.306 nan 8.280 nan 0.000 0.454 243 T N 2.335 116.932 114.554 0.073 0.000 2.770 243 T HA 0.190 4.540 4.350 0.000 0.000 0.297 243 T C -1.338 173.401 174.700 0.065 0.000 0.997 243 T CA -0.347 61.767 62.100 0.022 0.000 0.949 243 T CB 0.380 69.386 68.868 0.230 0.000 0.941 243 T HN 0.567 nan 8.240 nan 0.000 0.457 244 D N 3.938 124.231 120.400 -0.179 0.000 2.380 244 D HA 0.315 4.955 4.640 0.000 0.000 0.230 244 D C 0.093 176.445 176.300 0.087 0.000 1.154 244 D CA -0.471 53.542 54.000 0.022 0.000 0.859 244 D CB 0.587 41.315 40.800 -0.120 0.000 1.045 244 D HN 0.370 nan 8.370 nan 0.000 0.495 245 V N 1.057 120.935 119.914 -0.060 0.000 2.732 245 V HA 0.987 5.107 4.120 0.000 0.000 0.310 245 V C -0.227 175.552 176.094 -0.525 0.000 1.053 245 V CA -0.983 61.094 62.300 -0.371 0.000 0.957 245 V CB 1.366 32.676 31.823 -0.856 0.000 1.018 245 V HN 0.577 nan 8.190 nan 0.000 0.452 246 A N 2.924 125.184 122.820 -0.932 0.000 2.475 246 A HA 0.949 5.269 4.320 0.000 0.000 0.301 246 A C -1.350 175.659 177.584 -0.958 0.000 1.059 246 A CA -0.540 50.879 52.037 -1.031 0.000 0.710 246 A CB 1.473 19.435 19.000 -1.730 0.000 1.288 246 A HN 0.846 nan 8.150 nan 0.000 0.408 247 F N 0.408 120.175 119.950 -0.305 0.000 2.576 247 F HA 0.509 5.036 4.527 0.000 0.000 0.313 247 F C 0.392 176.167 175.800 -0.042 0.000 1.078 247 F CA -0.427 57.484 58.000 -0.149 0.000 0.921 247 F CB 2.549 41.474 39.000 -0.126 0.000 1.232 247 F HN 0.650 nan 8.300 nan 0.000 0.459 248 N N 2.211 121.004 118.700 0.154 0.000 2.804 248 N HA 0.356 5.097 4.740 0.000 0.000 0.251 248 N C -1.129 174.438 175.510 0.096 0.000 1.250 248 N CA -0.502 52.610 53.050 0.104 0.000 0.820 248 N CB 0.486 39.004 38.487 0.052 0.000 1.156 248 N HN 0.598 nan 8.380 nan 0.000 0.512 249 R N 1.021 121.579 120.500 0.097 0.000 2.404 249 R HA 0.185 4.526 4.340 0.000 0.000 0.291 249 R C 0.030 176.356 176.300 0.043 0.000 1.025 249 R CA -0.604 55.536 56.100 0.067 0.000 0.991 249 R CB 0.897 31.221 30.300 0.040 0.000 1.053 249 R HN 0.541 nan 8.270 nan 0.000 0.479 250 D N 1.391 121.813 120.400 0.037 0.000 2.478 250 D HA 0.139 4.779 4.640 0.000 0.000 0.274 250 D C 0.696 177.011 176.300 0.024 0.000 1.234 250 D CA -0.434 53.583 54.000 0.028 0.000 1.069 250 D CB 0.254 41.070 40.800 0.026 0.000 1.113 250 D HN 0.372 nan 8.370 nan 0.000 0.571 251 A N -0.683 122.150 122.820 0.021 0.000 2.067 251 A HA -0.132 4.188 4.320 0.000 0.000 0.219 251 A C 1.230 178.825 177.584 0.018 0.000 1.158 251 A CA 0.886 52.934 52.037 0.019 0.000 0.661 251 A CB -0.683 18.327 19.000 0.017 0.000 0.801 251 A HN 0.516 nan 8.150 nan 0.000 0.452 252 N N -0.685 118.026 118.700 0.018 0.000 2.279 252 N HA 0.343 5.083 4.740 0.000 0.000 0.226 252 N C 0.648 176.167 175.510 0.016 0.000 1.126 252 N CA 0.748 53.807 53.050 0.015 0.000 0.846 252 N CB 0.453 38.950 38.487 0.016 0.000 1.050 252 N HN 0.562 nan 8.380 nan 0.000 0.502 253 A N -0.066 122.764 122.820 0.017 0.000 2.861 253 A HA -0.233 4.087 4.320 0.000 0.000 0.261 253 A C -0.038 177.570 177.584 0.041 0.000 1.351 253 A CA 0.643 52.688 52.037 0.014 0.000 0.904 253 A CB -2.069 16.927 19.000 -0.007 0.000 1.076 253 A HN 0.376 nan 8.150 nan 0.000 0.729 254 N N 0.614 119.345 118.700 0.053 0.000 2.498 254 N HA 0.303 5.044 4.740 0.000 0.000 0.287 254 N C -0.346 175.211 175.510 0.077 0.000 1.097 254 N CA -0.321 52.777 53.050 0.080 0.000 0.973 254 N CB 0.460 38.991 38.487 0.072 0.000 1.153 254 N HN 0.595 nan 8.380 nan 0.000 0.472 255 N N 1.879 120.633 118.700 0.091 0.000 2.431 255 N HA 0.061 4.802 4.740 0.000 0.000 0.265 255 N C 1.703 177.234 175.510 0.036 0.000 1.184 255 N CA -0.335 52.757 53.050 0.070 0.000 0.943 255 N CB 0.860 39.380 38.487 0.054 0.000 1.080 255 N HN 0.520 nan 8.380 nan 0.000 0.477 256 I N -1.687 118.902 120.570 0.032 0.000 2.830 256 I HA -0.015 4.156 4.170 0.000 0.000 0.263 256 I C 0.380 176.499 176.117 0.003 0.000 1.230 256 I CA 1.125 62.435 61.300 0.017 0.000 1.480 256 I CB -0.494 37.515 38.000 0.015 0.000 1.095 256 I HN 0.274 nan 8.210 nan 0.000 0.455 257 T N 2.815 117.370 114.554 0.002 0.000 2.933 257 T HA 0.487 4.837 4.350 0.000 0.000 0.305 257 T C -2.737 171.948 174.700 -0.026 0.000 1.092 257 T CA -0.968 61.123 62.100 -0.016 0.000 1.008 257 T CB 2.514 71.375 68.868 -0.011 0.000 1.102 257 T HN -0.029 nan 8.240 nan 0.000 0.469 258 P HA 0.323 nan 4.420 nan 0.000 0.271 258 P C -2.683 174.591 177.300 -0.043 0.000 1.216 258 P CA -1.390 61.686 63.100 -0.040 0.000 0.776 258 P CB -0.526 31.144 31.700 -0.050 0.000 0.881 259 P HA 0.119 nan 4.420 nan 0.000 0.270 259 P C -0.448 176.772 177.300 -0.134 0.000 1.223 259 P CA 0.213 63.150 63.100 -0.273 0.000 0.785 259 P CB 0.484 31.921 31.700 -0.439 0.000 0.923 260 Q N 0.162 119.756 119.800 -0.343 0.000 2.333 260 Q HA 0.669 5.010 4.340 0.000 0.000 0.267 260 Q C -0.956 174.974 176.000 -0.116 0.000 1.012 260 Q CA -0.793 54.939 55.803 -0.119 0.000 0.824 260 Q CB 2.193 30.852 28.738 -0.132 0.000 1.290 260 Q HN 0.476 nan 8.270 nan 0.000 0.449 261 A N 4.106 127.008 122.820 0.136 0.000 2.319 261 A HA 0.701 5.021 4.320 0.000 0.000 0.310 261 A C -0.799 176.893 177.584 0.180 0.000 1.152 261 A CA -0.539 51.584 52.037 0.143 0.000 0.783 261 A CB 0.620 19.768 19.000 0.248 0.000 1.184 261 A HN 0.737 nan 8.150 nan 0.000 0.474 262 I N 3.380 124.015 120.570 0.108 0.000 2.447 262 I HA 0.297 4.468 4.170 0.000 0.000 0.287 262 I C -0.542 175.543 176.117 -0.053 0.000 1.023 262 I CA -0.445 60.868 61.300 0.021 0.000 1.083 262 I CB 1.845 39.769 38.000 -0.127 0.000 1.245 262 I HN 0.553 nan 8.210 nan 0.000 0.434 263 I N 5.849 126.426 120.570 0.011 0.000 2.517 263 I HA 0.118 4.288 4.170 0.000 0.000 0.285 263 I C -0.024 175.950 176.117 -0.238 0.000 1.106 263 I CA 0.793 61.987 61.300 -0.177 0.000 1.402 263 I CB 0.675 38.501 38.000 -0.291 0.000 1.399 263 I HN 0.570 nan 8.210 nan 0.000 0.535 264 T N 6.129 120.479 114.554 -0.339 0.000 2.886 264 T HA 0.277 4.627 4.350 0.000 0.000 0.292 264 T C -0.705 173.857 174.700 -0.229 0.000 1.012 264 T CA -0.637 61.256 62.100 -0.345 0.000 0.982 264 T CB 1.887 70.368 68.868 -0.643 0.000 1.018 264 T HN 0.519 nan 8.240 nan 0.000 0.451 265 Q N 1.480 121.187 119.800 -0.155 0.000 2.293 265 Q HA 0.565 4.906 4.340 0.000 0.000 0.261 265 Q C -1.115 174.715 176.000 -0.283 0.000 0.960 265 Q CA -0.474 55.180 55.803 -0.249 0.000 0.882 265 Q CB 1.453 30.076 28.738 -0.191 0.000 1.275 265 Q HN 0.666 nan 8.270 nan 0.000 0.445 266 T N 4.513 118.849 114.554 -0.365 0.000 2.841 266 T HA 0.475 4.825 4.350 0.000 0.000 0.285 266 T C -0.739 173.885 174.700 -0.125 0.000 0.991 266 T CA -0.525 61.333 62.100 -0.403 0.000 0.966 266 T CB 0.476 68.734 68.868 -1.018 0.000 0.962 266 T HN 0.575 nan 8.240 nan 0.000 0.438 267 L N 4.262 125.420 121.223 -0.108 0.000 2.350 267 L HA 0.771 5.111 4.340 0.000 0.000 0.275 267 L C 0.982 177.712 176.870 -0.234 0.000 1.099 267 L CA -0.219 54.558 54.840 -0.105 0.000 0.808 267 L CB 1.175 43.153 42.059 -0.136 0.000 1.149 267 L HN 0.842 nan 8.230 nan 0.000 0.442 268 G N 2.364 110.873 108.800 -0.486 0.000 2.649 268 G HA2 0.620 4.581 3.960 0.000 0.000 0.290 268 G HA3 0.620 4.581 3.960 0.000 0.000 0.290 268 G C -1.626 172.891 174.900 -0.638 0.000 1.426 268 G CA -0.835 43.606 45.100 -1.099 0.000 0.794 268 G HN 0.432 nan 8.290 nan 0.000 0.483 269 R N -0.211 119.952 120.500 -0.561 0.000 2.562 269 R HA 0.511 4.851 4.340 0.000 0.000 0.298 269 R C -0.338 175.573 176.300 -0.648 0.000 0.961 269 R CA -0.729 55.073 56.100 -0.497 0.000 0.881 269 R CB 2.689 32.724 30.300 -0.442 0.000 1.159 269 R HN 0.505 nan 8.270 nan 0.000 0.450 270 I N 3.071 123.194 120.570 -0.745 0.000 2.581 270 I HA 0.193 4.363 4.170 0.000 0.000 0.288 270 I C -0.447 174.754 176.117 -1.528 0.000 1.047 270 I CA -0.189 60.426 61.300 -1.141 0.000 1.374 270 I CB 0.460 37.865 38.000 -0.992 0.000 1.423 270 I HN 0.594 nan 8.210 nan 0.000 0.549 271 H N 5.437 123.793 119.070 -1.191 0.000 2.895 271 H HA 0.774 5.331 4.556 0.000 0.000 0.373 271 H C -1.177 173.450 175.328 -1.168 0.000 1.174 271 H CA -0.945 54.361 56.048 -1.236 0.000 1.144 271 H CB 1.959 30.412 29.762 -2.181 0.000 1.793 271 H HN 0.663 nan 8.280 nan 0.000 0.551 272 A N 1.881 124.386 122.820 -0.525 0.000 2.540 272 A HA 0.431 4.752 4.320 0.000 0.000 0.297 272 A C -0.802 176.841 177.584 0.100 0.000 1.056 272 A CA -0.786 51.123 52.037 -0.213 0.000 0.700 272 A CB 1.629 20.662 19.000 0.055 0.000 1.280 272 A HN 0.742 nan 8.150 nan 0.000 0.398 273 D N 0.678 121.240 120.400 0.269 0.000 2.443 273 D HA 0.454 5.094 4.640 0.000 0.000 0.249 273 D C 0.608 177.078 176.300 0.284 0.000 1.218 273 D CA -0.084 53.991 54.000 0.125 0.000 1.108 273 D CB -0.139 40.782 40.800 0.202 0.000 1.197 273 D HN 0.290 nan 8.370 nan 0.000 0.600 274 F N -0.576 119.613 119.950 0.399 0.000 2.387 274 F HA 0.176 4.703 4.527 0.000 0.000 0.294 274 F C 2.037 178.213 175.800 0.626 0.000 1.093 274 F CA 0.266 58.541 58.000 0.458 0.000 1.420 274 F CB 0.135 39.299 39.000 0.273 0.000 1.086 274 F HN 0.106 nan 8.300 nan 0.000 0.531 275 N N -1.490 117.622 118.700 0.687 0.000 2.325 275 N HA -0.027 4.713 4.740 0.000 0.000 0.182 275 N C -0.240 175.547 175.510 0.462 0.000 1.088 275 N CA 0.551 53.957 53.050 0.593 0.000 0.879 275 N CB 0.320 39.027 38.487 0.367 0.000 0.983 275 N HN 0.338 nan 8.380 nan 0.000 0.471 276 H N -0.943 118.052 119.070 -0.125 0.000 3.153 276 H HA 0.168 4.725 4.556 0.000 0.000 0.323 276 H C -2.016 172.958 175.328 -0.591 0.000 1.096 276 H CA -0.359 55.449 56.048 -0.400 0.000 1.385 276 H CB 0.766 30.506 29.762 -0.037 0.000 2.027 276 H HN -0.342 nan 8.280 nan 0.000 0.499 277 V N 4.940 124.097 119.914 -1.262 0.000 2.630 277 V HA 0.546 4.666 4.120 0.000 0.000 0.305 277 V C -0.562 175.374 176.094 -0.263 0.000 1.046 277 V CA -0.085 61.662 62.300 -0.921 0.000 0.934 277 V CB 1.444 32.602 31.823 -1.109 0.000 1.003 277 V HN 0.799 nan 8.190 nan 0.000 0.451 278 W N 3.378 124.293 121.300 -0.642 0.000 2.937 278 W HA 0.783 5.443 4.660 0.000 0.000 0.360 278 W C -2.455 173.674 176.519 -0.650 0.000 1.215 278 W CA -1.142 55.965 57.345 -0.398 0.000 1.183 278 W CB 0.730 30.085 29.460 -0.175 0.000 1.458 278 W HN 0.350 nan 8.180 nan 0.000 0.574 279 F N 0.655 120.621 119.950 0.028 0.000 2.631 279 F HA 0.852 5.380 4.527 0.000 0.000 0.328 279 F C 0.294 176.161 175.800 0.111 0.000 1.067 279 F CA -0.968 56.976 58.000 -0.092 0.000 0.969 279 F CB 2.517 41.497 39.000 -0.032 0.000 1.332 279 F HN 0.376 nan 8.300 nan 0.000 0.490 280 T N -0.363 114.271 114.554 0.133 0.000 2.843 280 T HA 0.631 4.981 4.350 0.000 0.000 0.302 280 T C -0.186 174.397 174.700 -0.196 0.000 1.232 280 T CA 0.017 62.171 62.100 0.091 0.000 1.009 280 T CB 1.679 70.677 68.868 0.217 0.000 1.254 280 T HN 1.189 nan 8.240 nan 0.000 0.504 281 G N 1.242 109.972 108.800 -0.117 0.000 2.512 281 G HA2 -0.125 3.836 3.960 0.000 0.000 0.254 281 G HA3 -0.125 3.836 3.960 0.000 0.000 0.254 281 G C 0.193 175.028 174.900 -0.107 0.000 1.199 281 G CA 0.348 45.324 45.100 -0.206 0.000 0.941 281 G HN 1.330 nan 8.290 nan 0.000 0.569 282 F N -0.408 119.517 119.950 -0.043 0.000 3.084 282 F HA -0.278 4.249 4.527 0.000 0.000 0.286 282 F C 2.169 177.977 175.800 0.012 0.000 0.855 282 F CA 1.848 59.776 58.000 -0.119 0.000 1.091 282 F CB -2.023 36.973 39.000 -0.006 0.000 1.177 282 F HN 1.187 nan 8.300 nan 0.000 0.542 283 T N -2.859 111.796 114.554 0.169 0.000 3.037 283 T HA 0.520 4.871 4.350 0.000 0.000 0.252 283 T C 0.748 175.558 174.700 0.182 0.000 1.073 283 T CA 0.528 62.723 62.100 0.159 0.000 1.091 283 T CB 0.455 69.375 68.868 0.086 0.000 0.935 283 T HN 0.510 nan 8.240 nan 0.000 0.488 284 A N 1.858 124.752 122.820 0.124 0.000 2.253 284 A HA 0.530 4.850 4.320 0.000 0.000 0.316 284 A C -0.677 176.940 177.584 0.055 0.000 1.327 284 A CA -0.717 51.370 52.037 0.082 0.000 0.917 284 A CB -0.008 18.992 19.000 0.001 0.000 1.162 284 A HN 0.648 nan 8.150 nan 0.000 0.535 285 H N 2.616 121.634 119.070 -0.087 0.000 2.673 285 H HA 0.232 4.788 4.556 0.000 0.000 0.293 285 H C -0.533 174.731 175.328 -0.106 0.000 1.065 285 H CA -0.324 55.663 56.048 -0.102 0.000 1.236 285 H CB 1.182 30.886 29.762 -0.097 0.000 1.389 285 H HN 0.577 nan 8.280 nan 0.000 0.481 286 T N 5.858 120.387 114.554 -0.041 0.000 2.727 286 T HA 0.140 4.490 4.350 0.000 0.000 0.298 286 T C -2.338 172.314 174.700 -0.078 0.000 0.942 286 T CA -1.539 60.530 62.100 -0.051 0.000 0.997 286 T CB 0.872 69.716 68.868 -0.040 0.000 0.917 286 T HN 0.337 nan 8.240 nan 0.000 0.487 287 P HA 0.063 nan 4.420 nan 0.000 0.260 287 P C 0.112 177.368 177.300 -0.073 0.000 1.185 287 P CA -0.095 62.932 63.100 -0.122 0.000 0.763 287 P CB 0.479 32.098 31.700 -0.134 0.000 0.776 288 L N 4.198 125.371 121.223 -0.083 0.000 2.265 288 L HA 0.257 4.597 4.340 0.000 0.000 0.195 288 L C 0.819 177.619 176.870 -0.117 0.000 1.083 288 L CA 1.399 56.218 54.840 -0.035 0.000 0.798 288 L CB -0.696 41.305 42.059 -0.098 0.000 0.989 288 L HN 0.277 nan 8.230 nan 0.000 0.472 289 L N -0.322 120.789 121.223 -0.186 0.000 2.422 289 L HA 0.491 4.831 4.340 0.000 0.000 0.264 289 L C -0.913 175.941 176.870 -0.027 0.000 0.984 289 L CA -0.529 54.175 54.840 -0.227 0.000 0.819 289 L CB 2.071 43.870 42.059 -0.433 0.000 1.330 289 L HN 0.186 nan 8.230 nan 0.000 0.410 290 Q N 1.181 120.939 119.800 -0.071 0.000 2.456 290 Q HA 0.650 4.991 4.340 0.000 0.000 0.283 290 Q C -2.928 172.890 176.000 -0.304 0.000 1.084 290 Q CA -2.269 53.358 55.803 -0.294 0.000 0.801 290 Q CB 2.403 31.008 28.738 -0.221 0.000 1.434 290 Q HN 0.181 nan 8.270 nan 0.000 0.419 291 P HA 0.008 nan 4.420 nan 0.000 0.268 291 P C -0.405 176.811 177.300 -0.141 0.000 1.205 291 P CA 0.160 62.988 63.100 -0.454 0.000 0.771 291 P CB 0.511 31.852 31.700 -0.598 0.000 0.858 292 D N 1.085 121.480 120.400 -0.008 0.000 2.389 292 D HA 0.066 4.706 4.640 0.000 0.000 0.206 292 D C 1.281 177.553 176.300 -0.047 0.000 1.055 292 D CA 0.553 54.573 54.000 0.033 0.000 0.856 292 D CB -0.551 40.343 40.800 0.156 0.000 0.957 292 D HN 0.569 nan 8.370 nan 0.000 0.509 293 G N 0.425 109.172 108.800 -0.088 0.000 2.148 293 G HA2 -0.304 3.657 3.960 0.000 0.000 0.254 293 G HA3 -0.304 3.657 3.960 0.000 0.000 0.254 293 G C 0.776 175.628 174.900 -0.080 0.000 0.981 293 G CA 0.951 45.996 45.100 -0.091 0.000 0.670 293 G HN 0.815 nan 8.290 nan 0.000 0.528 294 V N -1.970 117.887 119.914 -0.093 0.000 3.159 294 V HA 0.432 4.552 4.120 0.000 0.000 0.234 294 V C 1.979 177.966 176.094 -0.178 0.000 1.313 294 V CA 1.315 63.554 62.300 -0.102 0.000 1.271 294 V CB -0.050 31.738 31.823 -0.058 0.000 1.053 294 V HN 0.125 nan 8.190 nan 0.000 0.476 295 L N 0.043 121.103 121.223 -0.273 0.000 2.316 295 L HA 0.429 4.770 4.340 0.000 0.000 0.207 295 L C 0.273 176.603 176.870 -0.900 0.000 1.070 295 L CA 1.048 55.542 54.840 -0.576 0.000 0.820 295 L CB -0.898 40.774 42.059 -0.645 0.000 0.992 295 L HN 0.416 nan 8.230 nan 0.000 0.466 296 Y N -0.431 119.752 120.300 -0.195 0.000 2.391 296 Y HA 0.462 5.012 4.550 0.000 0.000 0.341 296 Y C 0.610 176.492 175.900 -0.030 0.000 0.965 296 Y CA -0.918 57.155 58.100 -0.045 0.000 1.067 296 Y CB 1.247 39.755 38.460 0.080 0.000 1.199 296 Y HN -0.016 nan 8.280 nan 0.000 0.450 297 Q N 3.064 122.973 119.800 0.181 0.000 2.361 297 Q HA 0.085 4.425 4.340 0.000 0.000 0.276 297 Q C -0.567 175.402 176.000 -0.052 0.000 1.022 297 Q CA -0.114 55.739 55.803 0.084 0.000 0.898 297 Q CB 0.589 29.429 28.738 0.170 0.000 1.246 297 Q HN 0.846 nan 8.270 nan 0.000 0.410 298 N N 1.396 119.929 118.700 -0.277 0.000 2.619 298 N HA 0.347 5.087 4.740 0.000 0.000 0.294 298 N C 0.576 175.594 175.510 -0.820 0.000 1.279 298 N CA -0.242 52.381 53.050 -0.713 0.000 0.867 298 N CB 0.428 38.632 38.487 -0.471 0.000 1.329 298 N HN 0.476 nan 8.380 nan 0.000 0.557 299 G N -0.809 107.336 108.800 -1.092 0.000 2.408 299 G HA2 -0.111 3.849 3.960 0.000 0.000 0.217 299 G HA3 -0.111 3.849 3.960 0.000 0.000 0.217 299 G C 1.296 176.062 174.900 -0.223 0.000 1.150 299 G CA 1.111 45.890 45.100 -0.534 0.000 0.776 299 G HN 0.796 nan 8.290 nan 0.000 0.542 300 A N 0.476 123.163 122.820 -0.222 0.000 1.940 300 A HA -0.140 4.180 4.320 0.000 0.000 0.219 300 A C 2.326 179.853 177.584 -0.094 0.000 1.176 300 A CA 2.010 53.968 52.037 -0.132 0.000 0.631 300 A CB -0.372 18.556 19.000 -0.120 0.000 0.814 300 A HN 0.478 nan 8.150 nan 0.000 0.446 301 Q N -1.772 117.965 119.800 -0.105 0.000 2.137 301 Q HA -0.032 4.308 4.340 0.000 0.000 0.198 301 Q C 0.036 176.043 176.000 0.011 0.000 0.960 301 Q CA 0.976 56.753 55.803 -0.044 0.000 0.847 301 Q CB 0.133 28.843 28.738 -0.046 0.000 0.915 301 Q HN 0.620 nan 8.270 nan 0.000 0.448 302 N N -0.117 118.596 118.700 0.022 0.000 2.599 302 N HA -0.018 4.722 4.740 0.000 0.000 0.283 302 N C -0.275 175.289 175.510 0.089 0.000 1.160 302 N CA -0.095 53.015 53.050 0.100 0.000 0.869 302 N CB 1.100 39.717 38.487 0.216 0.000 1.448 302 N HN 0.158 nan 8.380 nan 0.000 0.535 303 E N 1.742 121.862 120.200 -0.134 0.000 2.331 303 E HA -0.151 4.199 4.350 0.000 0.000 0.199 303 E C -0.183 176.224 176.600 -0.321 0.000 1.008 303 E CA 1.287 57.524 56.400 -0.272 0.000 0.843 303 E CB -0.330 29.040 29.700 -0.550 0.000 0.761 303 E HN 0.465 nan 8.360 nan 0.000 0.507 304 F N 1.224 121.309 119.950 0.224 0.000 2.639 304 F HA 0.229 4.757 4.527 0.000 0.000 0.300 304 F C 0.222 176.100 175.800 0.130 0.000 1.109 304 F CA -1.404 56.683 58.000 0.144 0.000 1.335 304 F CB -0.623 38.440 39.000 0.106 0.000 1.014 304 F HN -0.033 nan 8.300 nan 0.000 0.537 305 F N 0.276 120.340 119.950 0.189 0.000 2.595 305 F HA 0.279 4.806 4.527 0.000 0.000 0.359 305 F C -0.024 175.924 175.800 0.245 0.000 1.147 305 F CA -0.870 57.246 58.000 0.194 0.000 1.341 305 F CB 0.122 39.198 39.000 0.126 0.000 1.104 305 F HN -0.100 nan 8.300 nan 0.000 0.603 306 N N 3.103 121.895 118.700 0.153 0.000 2.456 306 N HA 0.544 5.284 4.740 0.000 0.000 0.288 306 N C -1.750 174.008 175.510 0.412 0.000 1.059 306 N CA -0.502 52.627 53.050 0.131 0.000 0.946 306 N CB 1.305 39.907 38.487 0.192 0.000 1.150 306 N HN 0.690 nan 8.380 nan 0.000 0.479 307 F N 2.764 122.801 119.950 0.144 0.000 3.240 307 F HA 0.397 4.924 4.527 0.000 0.000 0.370 307 F C -0.987 174.923 175.800 0.183 0.000 1.271 307 F CA -0.383 57.773 58.000 0.259 0.000 1.224 307 F CB 0.630 39.869 39.000 0.398 0.000 1.624 307 F HN 0.607 nan 8.300 nan 0.000 0.658 308 R N 2.404 122.885 120.500 -0.031 0.000 2.855 308 R HA 0.488 4.828 4.340 0.000 0.000 0.274 308 R C -1.757 174.541 176.300 -0.004 0.000 0.997 308 R CA -0.928 55.190 56.100 0.030 0.000 0.856 308 R CB 0.543 30.985 30.300 0.238 0.000 1.378 308 R HN 0.196 nan 8.270 nan 0.000 0.462 309 D N 0.233 120.645 120.400 0.020 0.000 2.872 309 D HA -0.068 4.573 4.640 0.000 0.000 0.248 309 D C -2.450 173.848 176.300 -0.003 0.000 1.104 309 D CA 0.823 54.825 54.000 0.003 0.000 0.784 309 D CB -0.774 40.053 40.800 0.045 0.000 1.036 309 D HN 0.457 nan 8.370 nan 0.000 0.426 310 P HA 0.302 nan 4.420 nan 0.000 0.276 310 P C -0.602 176.679 177.300 -0.032 0.000 1.235 310 P CA -0.299 62.742 63.100 -0.098 0.000 0.772 310 P CB 0.446 31.999 31.700 -0.245 0.000 0.871 311 F N 3.626 123.505 119.950 -0.119 0.000 2.507 311 F HA 0.451 4.978 4.527 0.000 0.000 0.328 311 F C -0.270 175.541 175.800 0.017 0.000 1.136 311 F CA -0.190 57.797 58.000 -0.020 0.000 0.930 311 F CB 1.719 40.774 39.000 0.092 0.000 1.166 311 F HN 0.300 nan 8.300 nan 0.000 0.436 312 T N 3.204 117.512 114.554 -0.410 0.000 2.940 312 T HA 0.843 5.193 4.350 0.000 0.000 0.288 312 T C -0.976 173.722 174.700 -0.004 0.000 1.033 312 T CA -0.489 61.492 62.100 -0.198 0.000 1.033 312 T CB 1.877 70.485 68.868 -0.433 0.000 1.079 312 T HN 0.730 nan 8.240 nan 0.000 0.496 313 F N -1.553 118.418 119.950 0.035 0.000 2.703 313 F HA 0.676 5.203 4.527 0.000 0.000 0.308 313 F C -0.926 174.995 175.800 0.200 0.000 1.126 313 F CA -1.364 56.710 58.000 0.123 0.000 0.959 313 F CB 1.176 40.349 39.000 0.289 0.000 1.297 313 F HN 0.795 nan 8.300 nan 0.000 0.441 314 E N 1.579 121.930 120.200 0.252 0.000 2.259 314 E HA 0.136 4.486 4.350 0.000 0.000 0.281 314 E C -0.757 176.082 176.600 0.398 0.000 1.027 314 E CA -0.587 55.917 56.400 0.174 0.000 0.838 314 E CB 0.753 30.527 29.700 0.122 0.000 1.066 314 E HN 0.658 nan 8.360 nan 0.000 0.401 315 D N 6.814 127.412 120.400 0.329 0.000 2.479 315 D HA -0.055 4.585 4.640 0.000 0.000 0.257 315 D C -1.421 175.138 176.300 0.431 0.000 1.230 315 D CA -1.685 52.622 54.000 0.511 0.000 0.912 315 D CB 1.103 42.214 40.800 0.518 0.000 1.130 315 D HN 0.355 nan 8.370 nan 0.000 0.515 316 P HA -0.206 nan 4.420 nan 0.000 0.216 316 P C 0.649 178.047 177.300 0.163 0.000 1.153 316 P CA 1.446 64.709 63.100 0.271 0.000 0.858 316 P CB 0.210 32.035 31.700 0.208 0.000 0.789 317 K N -1.792 118.700 120.400 0.152 0.000 2.525 317 K HA -0.002 4.318 4.320 0.000 0.000 0.192 317 K C 0.023 176.399 176.600 -0.375 0.000 1.029 317 K CA 0.389 56.620 56.287 -0.094 0.000 1.029 317 K CB -0.243 32.178 32.500 -0.132 0.000 0.814 317 K HN 0.429 nan 8.250 nan 0.000 0.503 318 H N -0.201 118.962 119.070 0.156 0.000 3.108 318 H HA 0.208 4.764 4.556 0.000 0.000 0.301 318 H C -2.764 172.622 175.328 0.097 0.000 1.139 318 H CA -2.051 54.064 56.048 0.111 0.000 1.552 318 H CB 1.198 31.023 29.762 0.105 0.000 1.663 318 H HN -0.089 nan 8.280 nan 0.000 0.517 319 P HA 0.123 nan 4.420 nan 0.000 0.271 319 P C 1.182 178.525 177.300 0.071 0.000 1.218 319 P CA 0.901 64.073 63.100 0.120 0.000 0.780 319 P CB 1.160 32.919 31.700 0.098 0.000 0.901 320 G N 1.114 109.927 108.800 0.022 0.000 2.454 320 G HA2 -0.240 3.720 3.960 0.000 0.000 0.225 320 G HA3 -0.240 3.720 3.960 0.000 0.000 0.225 320 G C 0.128 174.969 174.900 -0.100 0.000 1.138 320 G CA 0.209 45.287 45.100 -0.036 0.000 0.667 320 G HN 0.785 nan 8.290 nan 0.000 0.512 321 V N 0.222 120.079 119.914 -0.096 0.000 2.461 321 V HA 0.790 4.910 4.120 0.000 0.000 0.275 321 V C -0.171 175.702 176.094 -0.369 0.000 1.047 321 V CA -0.600 61.549 62.300 -0.253 0.000 0.955 321 V CB 1.147 32.819 31.823 -0.251 0.000 0.988 321 V HN 0.375 nan 8.190 nan 0.000 0.471 322 N N 4.164 122.557 118.700 -0.512 0.000 2.361 322 N HA 0.732 5.472 4.740 0.000 0.000 0.302 322 N C -1.483 173.659 175.510 -0.613 0.000 1.074 322 N CA -0.390 52.374 53.050 -0.476 0.000 0.850 322 N CB 1.758 40.055 38.487 -0.316 0.000 1.228 322 N HN 0.780 nan 8.380 nan 0.000 0.491 323 Y N 0.388 120.523 120.300 -0.276 0.000 2.633 323 Y HA 0.604 5.154 4.550 0.000 0.000 0.339 323 Y C -0.186 175.647 175.900 -0.112 0.000 1.045 323 Y CA -0.977 57.011 58.100 -0.186 0.000 1.098 323 Y CB 1.591 39.750 38.460 -0.502 0.000 1.296 323 Y HN 0.239 nan 8.280 nan 0.000 0.494 324 M N 1.442 121.200 119.600 0.262 0.000 2.484 324 M HA 0.735 5.215 4.480 0.000 0.000 0.289 324 M C -2.467 173.999 176.300 0.276 0.000 1.206 324 M CA -0.741 54.618 55.300 0.100 0.000 0.892 324 M CB 2.094 34.403 32.600 -0.485 0.000 1.712 324 M HN 0.523 nan 8.290 nan 0.000 0.462 325 V N 5.374 125.477 119.914 0.316 0.000 2.735 325 V HA 0.866 4.987 4.120 0.000 0.000 0.310 325 V C -1.527 174.616 176.094 0.082 0.000 1.061 325 V CA -0.260 62.126 62.300 0.144 0.000 0.913 325 V CB 2.245 34.184 31.823 0.194 0.000 1.005 325 V HN 0.855 nan 8.190 nan 0.000 0.428 326 F N 1.848 121.730 119.950 -0.114 0.000 2.693 326 F HA 0.621 5.148 4.527 0.000 0.000 0.309 326 F C -0.704 174.978 175.800 -0.197 0.000 1.129 326 F CA -1.137 56.738 58.000 -0.208 0.000 0.948 326 F CB 1.380 40.141 39.000 -0.398 0.000 1.315 326 F HN 0.532 nan 8.300 nan 0.000 0.447 327 E N 0.834 121.060 120.200 0.043 0.000 2.354 327 E HA 0.576 4.926 4.350 0.000 0.000 0.269 327 E C -0.228 176.470 176.600 0.162 0.000 1.036 327 E CA -0.045 56.380 56.400 0.042 0.000 0.876 327 E CB 0.993 30.749 29.700 0.092 0.000 1.009 327 E HN 1.021 nan 8.360 nan 0.000 0.416 328 G N 2.939 111.846 108.800 0.178 0.000 2.827 328 G HA2 0.340 4.300 3.960 0.000 0.000 0.296 328 G HA3 0.340 4.300 3.960 0.000 0.000 0.296 328 G C -1.274 173.830 174.900 0.339 0.000 1.362 328 G CA -0.652 44.691 45.100 0.404 0.000 0.809 328 G HN 0.561 nan 8.290 nan 0.000 0.522 329 N N -0.690 118.249 118.700 0.398 0.000 2.284 329 N HA 0.431 5.171 4.740 0.000 0.000 0.289 329 N C -0.824 174.801 175.510 0.192 0.000 1.179 329 N CA -0.408 52.797 53.050 0.259 0.000 0.774 329 N CB 2.152 40.799 38.487 0.267 0.000 1.548 329 N HN 0.371 nan 8.380 nan 0.000 0.473 330 T N 1.188 115.798 114.554 0.092 0.000 2.829 330 T HA 0.172 4.522 4.350 0.000 0.000 0.293 330 T C 0.709 175.413 174.700 0.007 0.000 0.970 330 T CA -0.139 61.961 62.100 0.001 0.000 1.168 330 T CB -0.026 68.835 68.868 -0.010 0.000 0.911 330 T HN 0.535 nan 8.240 nan 0.000 0.535 331 A N 3.358 126.144 122.820 -0.056 0.000 2.547 331 A HA 0.564 4.884 4.320 0.000 0.000 0.233 331 A C 1.101 178.665 177.584 -0.032 0.000 1.067 331 A CA 0.430 52.438 52.037 -0.049 0.000 0.763 331 A CB -0.529 18.404 19.000 -0.113 0.000 1.007 331 A HN 1.565 nan 8.150 nan 0.000 0.506 332 G N -0.139 108.648 108.800 -0.022 0.000 2.381 332 G HA2 0.316 4.276 3.960 0.000 0.000 0.672 332 G HA3 0.316 4.276 3.960 0.000 0.000 0.672 332 G C -0.781 174.124 174.900 0.008 0.000 1.324 332 G CA -0.294 44.796 45.100 -0.017 0.000 0.975 332 G HN 1.036 nan 8.290 nan 0.000 0.593 333 Q N 0.043 119.847 119.800 0.007 0.000 2.332 333 Q HA 0.510 4.850 4.340 0.000 0.000 0.263 333 Q C 1.098 177.133 176.000 0.059 0.000 0.979 333 Q CA -0.103 55.715 55.803 0.025 0.000 0.885 333 Q CB 0.602 29.348 28.738 0.014 0.000 1.218 333 Q HN 0.658 nan 8.270 nan 0.000 0.405 334 R N 1.697 122.259 120.500 0.103 0.000 2.697 334 R HA 0.150 4.490 4.340 0.000 0.000 0.265 334 R C 0.677 177.066 176.300 0.149 0.000 1.009 334 R CA 1.419 57.621 56.100 0.171 0.000 1.099 334 R CB -0.059 30.394 30.300 0.255 0.000 0.965 334 R HN 0.926 nan 8.270 nan 0.000 0.428 335 G N 1.870 110.711 108.800 0.068 0.000 2.184 335 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 335 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 335 G C -0.041 174.867 174.900 0.013 0.000 0.975 335 G CA 0.209 45.281 45.100 -0.048 0.000 0.642 335 G HN 0.516 nan 8.290 nan 0.000 0.536 336 V N 0.938 120.839 119.914 -0.022 0.000 2.572 336 V HA 0.513 4.633 4.120 0.000 0.000 0.291 336 V C 1.102 177.051 176.094 -0.243 0.000 1.039 336 V CA 0.510 62.740 62.300 -0.116 0.000 1.055 336 V CB 1.435 33.221 31.823 -0.063 0.000 0.969 336 V HN 1.088 nan 8.190 nan 0.000 0.482 337 A N 4.649 127.175 122.820 -0.490 0.000 3.215 337 A HA 0.326 4.646 4.320 0.000 0.000 0.269 337 A C 0.825 178.228 177.584 -0.301 0.000 1.517 337 A CA -0.461 51.133 52.037 -0.739 0.000 1.221 337 A CB -0.727 17.627 19.000 -1.077 0.000 1.160 337 A HN 0.899 nan 8.150 nan 0.000 0.620 338 N N -0.579 118.030 118.700 -0.152 0.000 2.275 338 N HA 0.078 4.818 4.740 0.000 0.000 0.236 338 N C -0.274 175.209 175.510 -0.046 0.000 1.154 338 N CA -0.280 52.717 53.050 -0.088 0.000 0.866 338 N CB -0.947 37.496 38.487 -0.073 0.000 1.093 338 N HN 0.269 nan 8.380 nan 0.000 0.515 339 c N 1.346 119.934 118.600 -0.020 0.000 2.676 339 c HA 0.507 5.077 4.570 0.000 0.000 0.416 339 c C 1.256 175.340 174.090 -0.010 0.000 1.299 339 c CA -0.234 56.095 56.329 -0.001 0.000 2.048 339 c CB -0.001 42.530 42.510 0.034 0.000 2.713 339 c HN 0.620 nan 8.230 nan 0.000 0.624 340 T N -0.360 114.187 114.554 -0.012 0.000 2.940 340 T HA 0.317 4.667 4.350 0.000 0.000 0.288 340 T C 0.874 175.574 174.700 -0.001 0.000 1.045 340 T CA -0.521 61.572 62.100 -0.011 0.000 1.018 340 T CB 1.085 69.939 68.868 -0.024 0.000 1.151 340 T HN 0.646 nan 8.240 nan 0.000 0.529 341 E N 0.497 120.704 120.200 0.010 0.000 2.171 341 E HA -0.165 4.185 4.350 0.000 0.000 0.197 341 E C 2.320 178.919 176.600 -0.002 0.000 0.997 341 E CA 1.522 57.939 56.400 0.028 0.000 0.810 341 E CB -0.717 29.007 29.700 0.040 0.000 0.738 341 E HN 0.807 nan 8.360 nan 0.000 0.467 342 A N 1.878 124.687 122.820 -0.018 0.000 1.933 342 A HA -0.193 4.127 4.320 0.000 0.000 0.218 342 A C 1.733 179.285 177.584 -0.054 0.000 1.175 342 A CA 1.677 53.691 52.037 -0.037 0.000 0.628 342 A CB -0.248 18.728 19.000 -0.040 0.000 0.814 342 A HN 0.086 nan 8.150 nan 0.000 0.444 343 D N -0.388 119.983 120.400 -0.049 0.000 2.224 343 D HA -0.062 4.578 4.640 0.000 0.000 0.205 343 D C 1.657 177.894 176.300 -0.105 0.000 0.965 343 D CA 0.765 54.732 54.000 -0.055 0.000 0.852 343 D CB -0.192 40.587 40.800 -0.035 0.000 0.947 343 D HN 0.328 nan 8.370 nan 0.000 0.494 344 L N 0.245 121.396 121.223 -0.120 0.000 2.095 344 L HA 0.107 4.447 4.340 0.000 0.000 0.204 344 L C 1.806 178.317 176.870 -0.599 0.000 1.080 344 L CA 1.229 55.900 54.840 -0.282 0.000 0.759 344 L CB -0.821 41.215 42.059 -0.038 0.000 0.914 344 L HN 0.185 nan 8.230 nan 0.000 0.439 345 G N -1.072 107.540 108.800 -0.315 0.000 2.258 345 G HA2 -0.327 3.633 3.960 0.000 0.000 0.274 345 G HA3 -0.327 3.633 3.960 0.000 0.000 0.274 345 G C 0.169 174.907 174.900 -0.270 0.000 1.021 345 G CA 0.088 45.040 45.100 -0.246 0.000 0.798 345 G HN 0.128 nan 8.290 nan 0.000 0.507 346 F N 0.115 120.082 119.950 0.028 0.000 2.418 346 F HA 0.485 5.012 4.527 0.000 0.000 0.341 346 F C 1.557 177.370 175.800 0.022 0.000 1.120 346 F CA -0.470 57.549 58.000 0.031 0.000 1.232 346 F CB 0.595 39.612 39.000 0.029 0.000 1.175 346 F HN 0.040 nan 8.300 nan 0.000 0.569 347 R N 2.240 122.880 120.500 0.234 0.000 2.539 347 R HA 0.271 4.611 4.340 0.000 0.000 0.275 347 R C -2.346 174.027 176.300 0.121 0.000 1.077 347 R CA -1.622 54.557 56.100 0.133 0.000 1.097 347 R CB -0.027 30.337 30.300 0.106 0.000 1.018 347 R HN 0.284 nan 8.270 nan 0.000 0.483 348 P HA -0.051 nan 4.420 nan 0.000 0.262 348 P C -0.724 176.603 177.300 0.045 0.000 1.182 348 P CA 0.545 63.681 63.100 0.059 0.000 0.761 348 P CB 0.263 31.989 31.700 0.043 0.000 0.795 349 N N -0.899 117.819 118.700 0.030 0.000 2.753 349 N HA -0.205 4.535 4.740 0.000 0.000 0.251 349 N C -0.161 175.351 175.510 0.003 0.000 1.097 349 N CA 0.491 53.547 53.050 0.010 0.000 0.786 349 N CB -1.334 37.160 38.487 0.011 0.000 1.137 349 N HN 0.543 nan 8.380 nan 0.000 0.566 350 D N 0.637 121.042 120.400 0.008 0.000 2.450 350 D HA 0.054 4.694 4.640 0.000 0.000 0.247 350 D C -1.139 175.129 176.300 -0.054 0.000 1.162 350 D CA -1.588 52.410 54.000 -0.003 0.000 0.879 350 D CB 0.947 41.762 40.800 0.025 0.000 1.163 350 D HN 0.073 nan 8.370 nan 0.000 0.472 351 P HA -0.032 nan 4.420 nan 0.000 0.222 351 P C -0.085 177.151 177.300 -0.107 0.000 1.147 351 P CA 0.927 63.988 63.100 -0.066 0.000 0.790 351 P CB 0.250 31.922 31.700 -0.046 0.000 0.780 352 N N -1.183 117.439 118.700 -0.129 0.000 2.234 352 N HA 0.267 5.007 4.740 0.000 0.000 0.227 352 N C 0.152 175.461 175.510 -0.334 0.000 1.151 352 N CA -0.274 52.673 53.050 -0.172 0.000 0.865 352 N CB 0.209 38.634 38.487 -0.104 0.000 1.066 352 N HN 0.037 nan 8.380 nan 0.000 0.515 353 A N 0.839 123.368 122.820 -0.484 0.000 2.406 353 A HA 0.205 4.525 4.320 0.000 0.000 0.243 353 A C 0.229 177.348 177.584 -0.774 0.000 1.082 353 A CA 0.022 51.395 52.037 -1.108 0.000 0.786 353 A CB 0.368 18.887 19.000 -0.802 0.000 1.029 353 A HN 0.258 nan 8.150 nan 0.000 0.495 354 E N -0.055 119.612 120.200 -0.889 0.000 2.222 354 E HA 0.456 4.806 4.350 0.000 0.000 0.272 354 E C 0.083 176.638 176.600 -0.074 0.000 0.982 354 E CA -0.521 55.736 56.400 -0.237 0.000 0.842 354 E CB 1.258 30.968 29.700 0.017 0.000 1.144 354 E HN 0.766 nan 8.360 nan 0.000 0.397 355 T N -0.610 113.933 114.554 -0.018 0.000 2.882 355 T HA 0.074 4.424 4.350 0.000 0.000 0.287 355 T C 0.940 175.684 174.700 0.074 0.000 1.014 355 T CA -0.725 61.391 62.100 0.027 0.000 1.049 355 T CB 0.763 69.635 68.868 0.007 0.000 1.001 355 T HN 0.361 nan 8.240 nan 0.000 0.525 356 L N 1.044 122.312 121.223 0.075 0.000 2.083 356 L HA -0.007 4.334 4.340 0.000 0.000 0.209 356 L C 2.702 179.602 176.870 0.050 0.000 1.083 356 L CA 1.921 56.802 54.840 0.069 0.000 0.752 356 L CB -1.288 40.799 42.059 0.047 0.000 0.899 356 L HN 0.918 nan 8.230 nan 0.000 0.433 357 Q N 0.006 119.826 119.800 0.033 0.000 2.084 357 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 357 Q C 2.091 178.114 176.000 0.038 0.000 0.978 357 Q CA 2.073 57.891 55.803 0.024 0.000 0.844 357 Q CB -0.173 28.573 28.738 0.012 0.000 0.898 357 Q HN 0.644 nan 8.270 nan 0.000 0.426 358 E N -1.015 119.209 120.200 0.039 0.000 2.070 358 E HA -0.194 4.157 4.350 0.000 0.000 0.197 358 E C 1.965 178.606 176.600 0.069 0.000 1.004 358 E CA 1.635 58.061 56.400 0.044 0.000 0.805 358 E CB -0.096 29.623 29.700 0.031 0.000 0.744 358 E HN 0.196 nan 8.360 nan 0.000 0.451 359 V N 1.018 120.982 119.914 0.084 0.000 2.270 359 V HA -0.244 3.877 4.120 0.000 0.000 0.245 359 V C 2.229 178.404 176.094 0.136 0.000 1.043 359 V CA 1.217 63.579 62.300 0.104 0.000 1.014 359 V CB -0.413 31.478 31.823 0.115 0.000 0.645 359 V HN 0.199 nan 8.190 nan 0.000 0.447 360 L N 0.338 121.643 121.223 0.136 0.000 1.978 360 L HA -0.245 4.095 4.340 0.000 0.000 0.218 360 L C 2.284 179.294 176.870 0.234 0.000 1.075 360 L CA 2.119 57.072 54.840 0.188 0.000 0.767 360 L CB -1.542 40.541 42.059 0.041 0.000 0.890 360 L HN 0.356 nan 8.230 nan 0.000 0.434 361 D N -0.819 119.662 120.400 0.134 0.000 2.220 361 D HA -0.182 4.458 4.640 0.000 0.000 0.198 361 D C 2.257 178.645 176.300 0.147 0.000 1.001 361 D CA 1.537 55.613 54.000 0.126 0.000 0.875 361 D CB -0.155 40.690 40.800 0.075 0.000 0.921 361 D HN 0.506 nan 8.370 nan 0.000 0.454 362 S N -1.397 114.385 115.700 0.136 0.000 2.562 362 S HA 0.234 4.704 4.470 0.000 0.000 0.221 362 S C 1.729 176.387 174.600 0.096 0.000 0.975 362 S CA 0.855 59.116 58.200 0.102 0.000 0.918 362 S CB 0.485 63.731 63.200 0.078 0.000 0.772 362 S HN 0.344 nan 8.310 nan 0.000 0.531 363 G N 0.544 109.424 108.800 0.133 0.000 2.175 363 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 363 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 363 G C 1.014 175.781 174.900 -0.222 0.000 0.982 363 G CA 0.139 45.195 45.100 -0.073 0.000 0.641 363 G HN 1.248 nan 8.290 nan 0.000 0.527 364 A N 0.246 123.052 122.820 -0.024 0.000 2.084 364 A HA 0.099 4.419 4.320 0.000 0.000 0.221 364 A C 1.933 179.494 177.584 -0.040 0.000 1.161 364 A CA 2.213 54.249 52.037 -0.003 0.000 0.653 364 A CB -0.803 18.232 19.000 0.058 0.000 0.802 364 A HN 1.699 nan 8.150 nan 0.000 0.457 365 Y N -3.765 116.526 120.300 -0.014 0.000 2.651 365 Y HA -0.043 4.507 4.550 0.000 0.000 0.296 365 Y C 1.630 177.445 175.900 -0.141 0.000 1.150 365 Y CA 0.662 58.704 58.100 -0.097 0.000 1.348 365 Y CB -0.951 37.413 38.460 -0.160 0.000 0.983 365 Y HN 0.318 nan 8.280 nan 0.000 0.555 366 Y N 0.630 120.701 120.300 -0.382 0.000 2.583 366 Y HA 0.017 4.567 4.550 0.000 0.000 0.293 366 Y C 0.506 176.373 175.900 -0.055 0.000 1.157 366 Y CA 0.138 58.123 58.100 -0.192 0.000 1.315 366 Y CB 0.133 38.438 38.460 -0.258 0.000 1.021 366 Y HN 0.165 nan 8.280 nan 0.000 0.536 367 Q N 0.703 120.547 119.800 0.074 0.000 2.368 367 Q HA 0.307 4.647 4.340 0.000 0.000 0.263 367 Q C -0.596 175.435 176.000 0.052 0.000 1.009 367 Q CA -0.129 55.711 55.803 0.062 0.000 0.818 367 Q CB 1.176 29.932 28.738 0.030 0.000 1.239 367 Q HN 0.081 nan 8.270 nan 0.000 0.464 368 K N 1.171 121.614 120.400 0.072 0.000 3.394 368 K HA 0.459 4.779 4.320 0.000 0.000 0.175 368 K C -0.889 175.758 176.600 0.080 0.000 1.047 368 K CA -0.330 55.997 56.287 0.067 0.000 0.814 368 K CB 1.204 33.748 32.500 0.074 0.000 0.803 368 K HN 0.613 nan 8.250 nan 0.000 0.522 369 A N 1.843 124.705 122.820 0.070 0.000 2.407 369 A HA 0.334 4.654 4.320 0.000 0.000 0.248 369 A C 0.121 177.744 177.584 0.065 0.000 1.082 369 A CA -0.097 51.990 52.037 0.084 0.000 0.785 369 A CB 0.116 19.161 19.000 0.076 0.000 1.020 369 A HN 0.632 nan 8.150 nan 0.000 0.489 370 N N -0.057 118.690 118.700 0.078 0.000 2.509 370 N HA 0.632 5.372 4.740 0.000 0.000 0.280 370 N C -1.347 174.148 175.510 -0.026 0.000 1.306 370 N CA -0.782 52.285 53.050 0.028 0.000 0.782 370 N CB 0.884 39.395 38.487 0.039 0.000 1.493 370 N HN 0.388 nan 8.380 nan 0.000 0.498 371 I N 0.030 120.529 120.570 -0.119 0.000 2.362 371 I HA 0.542 4.712 4.170 0.000 0.000 0.289 371 I C 0.735 176.677 176.117 -0.291 0.000 0.994 371 I CA -0.748 60.409 61.300 -0.238 0.000 1.158 371 I CB 1.534 39.368 38.000 -0.277 0.000 1.315 371 I HN 0.746 nan 8.210 nan 0.000 0.451 372 G N 5.699 114.083 108.800 -0.693 0.000 2.488 372 G HA2 0.679 4.639 3.960 0.000 0.000 0.318 372 G HA3 0.679 4.639 3.960 0.000 0.000 0.318 372 G C -1.423 173.077 174.900 -0.667 0.000 1.188 372 G CA -0.390 44.179 45.100 -0.886 0.000 0.944 372 G HN 0.401 nan 8.290 nan 0.000 0.495 373 L N -0.032 121.118 121.223 -0.121 0.000 2.388 373 L HA 0.893 5.233 4.340 0.000 0.000 0.264 373 L C -0.110 177.025 176.870 0.440 0.000 0.998 373 L CA -0.459 54.467 54.840 0.144 0.000 0.817 373 L CB 2.096 44.246 42.059 0.152 0.000 1.338 373 L HN 0.931 nan 8.230 nan 0.000 0.414 374 A N 4.278 127.381 122.820 0.472 0.000 2.594 374 A HA 0.777 5.097 4.320 0.000 0.000 0.291 374 A C -1.808 176.138 177.584 0.603 0.000 1.105 374 A CA -0.500 51.847 52.037 0.516 0.000 0.694 374 A CB 1.356 20.598 19.000 0.403 0.000 1.291 374 A HN 0.783 nan 8.150 nan 0.000 0.410 375 I N 0.703 121.583 120.570 0.517 0.000 2.545 375 I HA 0.680 4.850 4.170 0.000 0.000 0.292 375 I C 0.236 176.272 176.117 -0.136 0.000 1.040 375 I CA -0.892 60.541 61.300 0.221 0.000 1.068 375 I CB 1.784 39.839 38.000 0.091 0.000 1.251 375 I HN 0.938 nan 8.210 nan 0.000 0.424 376 A N 3.758 126.107 122.820 -0.784 0.000 2.401 376 A HA 0.363 4.684 4.320 0.000 0.000 0.259 376 A C 0.914 178.108 177.584 -0.650 0.000 1.103 376 A CA 0.171 51.405 52.037 -1.338 0.000 0.789 376 A CB 0.221 18.295 19.000 -1.544 0.000 1.035 376 A HN 0.829 nan 8.150 nan 0.000 0.491 377 T N -1.422 112.817 114.554 -0.525 0.000 3.107 377 T HA 0.322 4.672 4.350 0.000 0.000 0.249 377 T C 0.108 174.654 174.700 -0.257 0.000 1.096 377 T CA 0.612 62.535 62.100 -0.295 0.000 1.012 377 T CB -0.587 68.168 68.868 -0.190 0.000 0.977 377 T HN 0.872 nan 8.240 nan 0.000 0.527 378 D N -0.267 119.943 120.400 -0.316 0.000 2.970 378 D HA 0.204 4.845 4.640 0.000 0.000 0.344 378 D C 0.939 177.092 176.300 -0.245 0.000 1.365 378 D CA -0.042 53.819 54.000 -0.232 0.000 0.910 378 D CB 0.475 41.175 40.800 -0.166 0.000 1.445 378 D HN -0.021 nan 8.370 nan 0.000 0.532 379 S N -1.215 114.384 115.700 -0.167 0.000 2.428 379 S HA -0.088 4.382 4.470 0.000 0.000 0.230 379 S C 1.785 176.314 174.600 -0.118 0.000 1.014 379 S CA 1.638 59.757 58.200 -0.134 0.000 0.957 379 S CB -1.168 61.977 63.200 -0.093 0.000 0.784 379 S HN 0.796 nan 8.310 nan 0.000 0.499 380 T N -0.347 114.139 114.554 -0.115 0.000 3.085 380 T HA 0.184 4.534 4.350 0.000 0.000 0.263 380 T C 0.711 175.392 174.700 -0.030 0.000 1.127 380 T CA 0.216 62.273 62.100 -0.072 0.000 1.103 380 T CB -0.610 68.218 68.868 -0.066 0.000 0.921 380 T HN 0.175 nan 8.240 nan 0.000 0.510 381 L N 1.388 122.552 121.223 -0.098 0.000 4.040 381 L HA -0.183 4.158 4.340 0.000 0.000 0.410 381 L C 1.662 178.705 176.870 0.288 0.000 1.187 381 L CA 0.864 55.736 54.840 0.053 0.000 0.956 381 L CB -3.027 39.304 42.059 0.453 0.000 2.022 381 L HN 0.703 nan 8.230 nan 0.000 0.897 382 S N -2.997 112.739 115.700 0.060 0.000 2.556 382 S HA 0.266 4.736 4.470 0.000 0.000 0.216 382 S C 0.706 175.379 174.600 0.123 0.000 0.970 382 S CA -0.062 58.206 58.200 0.112 0.000 0.912 382 S CB 0.628 63.835 63.200 0.011 0.000 0.790 382 S HN 0.448 nan 8.310 nan 0.000 0.504 383 K N 0.249 120.627 120.400 -0.037 0.000 2.525 383 K HA 0.474 4.794 4.320 0.000 0.000 0.254 383 K C -2.197 174.223 176.600 -0.300 0.000 0.934 383 K CA -0.394 55.861 56.287 -0.053 0.000 0.802 383 K CB 1.729 34.160 32.500 -0.115 0.000 1.295 383 K HN 0.262 nan 8.250 nan 0.000 0.433 384 W N 1.515 122.753 121.300 -0.103 0.000 3.167 384 W HA 0.395 5.055 4.660 0.000 0.000 0.324 384 W C -0.652 175.781 176.519 -0.144 0.000 1.230 384 W CA -0.628 56.645 57.345 -0.121 0.000 1.184 384 W CB 1.361 30.730 29.460 -0.152 0.000 1.414 384 W HN 0.175 nan 8.180 nan 0.000 0.551 385 K N 2.258 122.747 120.400 0.148 0.000 2.292 385 K HA 0.463 4.783 4.320 0.000 0.000 0.257 385 K C -0.927 175.795 176.600 0.204 0.000 0.940 385 K CA -0.639 55.711 56.287 0.105 0.000 0.811 385 K CB 0.939 33.497 32.500 0.098 0.000 1.120 385 K HN 0.339 nan 8.250 nan 0.000 0.428 386 F N 3.392 123.497 119.950 0.257 0.000 2.553 386 F HA 0.180 4.707 4.527 0.000 0.000 0.356 386 F C 0.682 176.662 175.800 0.300 0.000 1.142 386 F CA 0.117 58.319 58.000 0.337 0.000 1.322 386 F CB 0.339 39.575 39.000 0.394 0.000 1.126 386 F HN 0.284 nan 8.300 nan 0.000 0.599 387 L N 0.609 122.185 121.223 0.588 0.000 2.283 387 L HA 0.427 4.768 4.340 0.000 0.000 0.259 387 L C 0.025 177.082 176.870 0.313 0.000 1.027 387 L CA -1.170 53.890 54.840 0.366 0.000 0.828 387 L CB 1.888 44.130 42.059 0.305 0.000 1.380 387 L HN 0.385 nan 8.230 nan 0.000 0.425 388 S N 1.613 117.409 115.700 0.160 0.000 2.563 388 S HA 0.118 4.588 4.470 0.000 0.000 0.284 388 S C -2.282 172.364 174.600 0.076 0.000 1.331 388 S CA -0.713 57.515 58.200 0.047 0.000 1.047 388 S CB 0.081 63.277 63.200 -0.006 0.000 0.859 388 S HN 0.320 nan 8.310 nan 0.000 0.514 389 P HA 0.068 nan 4.420 nan 0.000 0.268 389 P C 0.562 177.858 177.300 -0.007 0.000 1.208 389 P CA -0.110 63.010 63.100 0.034 0.000 0.777 389 P CB 0.526 32.186 31.700 -0.066 0.000 0.875 390 L N 1.069 122.280 121.223 -0.019 0.000 2.095 390 L HA 0.128 4.468 4.340 0.000 0.000 0.204 390 L C 1.095 177.951 176.870 -0.023 0.000 1.080 390 L CA 1.259 56.108 54.840 0.014 0.000 0.759 390 L CB -0.097 41.948 42.059 -0.024 0.000 0.914 390 L HN 0.320 nan 8.230 nan 0.000 0.439 391 I N -0.907 119.581 120.570 -0.136 0.000 2.607 391 I HA 0.168 4.339 4.170 0.000 0.000 0.290 391 I C -0.420 175.616 176.117 -0.136 0.000 1.129 391 I CA -0.383 60.804 61.300 -0.189 0.000 1.042 391 I CB 2.230 39.959 38.000 -0.450 0.000 1.242 391 I HN -0.030 nan 8.210 nan 0.000 0.421 392 S N 3.887 119.536 115.700 -0.086 0.000 2.664 392 S HA 0.870 5.340 4.470 0.000 0.000 0.304 392 S C -0.016 174.601 174.600 0.029 0.000 1.099 392 S CA -0.444 57.733 58.200 -0.039 0.000 1.003 392 S CB 2.277 65.441 63.200 -0.059 0.000 1.092 392 S HN 0.770 nan 8.310 nan 0.000 0.525 393 A N 1.325 124.172 122.820 0.045 0.000 2.676 393 A HA 0.383 4.703 4.320 0.000 0.000 0.258 393 A C -0.268 177.310 177.584 -0.010 0.000 0.898 393 A CA -0.751 51.319 52.037 0.056 0.000 1.087 393 A CB -0.537 18.552 19.000 0.149 0.000 1.214 393 A HN 0.700 nan 8.150 nan 0.000 0.474 394 N N 0.083 118.781 118.700 -0.005 0.000 2.294 394 N HA 0.028 4.768 4.740 0.000 0.000 0.263 394 N C 0.864 176.364 175.510 -0.017 0.000 1.281 394 N CA 0.951 53.999 53.050 -0.003 0.000 0.846 394 N CB -0.045 38.438 38.487 -0.006 0.000 1.061 394 N HN 0.518 nan 8.380 nan 0.000 0.478 395 c N 0.925 119.525 118.600 0.001 0.000 4.497 395 c HA -0.141 4.430 4.570 0.000 0.000 0.268 395 c C 1.640 175.711 174.090 -0.032 0.000 1.343 395 c CA 0.459 56.792 56.329 0.006 0.000 1.742 395 c CB -2.165 40.359 42.510 0.023 0.000 1.450 395 c HN 0.679 nan 8.230 nan 0.000 0.733 396 V N -1.344 118.526 119.914 -0.074 0.000 3.029 396 V HA 0.375 4.495 4.120 0.000 0.000 0.230 396 V C 0.542 176.583 176.094 -0.089 0.000 1.254 396 V CA 1.253 63.464 62.300 -0.148 0.000 1.276 396 V CB 0.348 31.933 31.823 -0.398 0.000 1.080 396 V HN 0.608 nan 8.190 nan 0.000 0.495 397 N N -0.490 118.136 118.700 -0.122 0.000 2.446 397 N HA 0.180 4.920 4.740 0.000 0.000 0.272 397 N C -0.603 174.874 175.510 -0.055 0.000 1.127 397 N CA -0.129 52.829 53.050 -0.154 0.000 0.896 397 N CB 2.460 40.722 38.487 -0.375 0.000 1.658 397 N HN 0.030 nan 8.380 nan 0.000 0.483 398 D N 0.661 121.040 120.400 -0.034 0.000 2.289 398 D HA 0.091 4.731 4.640 0.000 0.000 0.207 398 D C -0.461 175.872 176.300 0.054 0.000 0.966 398 D CA 1.352 55.372 54.000 0.034 0.000 0.868 398 D CB 0.546 41.380 40.800 0.057 0.000 0.943 398 D HN 0.412 nan 8.370 nan 0.000 0.514 399 Q N -0.168 119.645 119.800 0.021 0.000 2.309 399 Q HA 0.349 4.689 4.340 0.000 0.000 0.270 399 Q C -1.039 174.991 176.000 0.051 0.000 1.023 399 Q CA -0.426 55.418 55.803 0.069 0.000 0.758 399 Q CB 2.010 30.826 28.738 0.131 0.000 1.247 399 Q HN 0.038 nan 8.270 nan 0.000 0.455 400 T N -0.128 114.468 114.554 0.069 0.000 3.060 400 T HA 0.397 4.747 4.350 0.000 0.000 0.367 400 T C -0.301 174.425 174.700 0.043 0.000 1.229 400 T CA -0.824 61.307 62.100 0.052 0.000 1.104 400 T CB 0.603 69.491 68.868 0.034 0.000 1.083 400 T HN 0.363 nan 8.240 nan 0.000 0.524 401 E N 1.952 122.188 120.200 0.060 0.000 2.242 401 E HA 0.471 4.821 4.350 0.000 0.000 0.275 401 E C -0.012 176.606 176.600 0.031 0.000 1.002 401 E CA -1.175 55.267 56.400 0.071 0.000 0.841 401 E CB 1.171 30.950 29.700 0.132 0.000 1.109 401 E HN 0.480 nan 8.360 nan 0.000 0.394 402 R N 0.088 120.612 120.500 0.041 0.000 3.423 402 R HA -0.109 4.232 4.340 0.000 0.000 0.271 402 R C -2.300 173.994 176.300 -0.011 0.000 1.093 402 R CA -0.034 56.091 56.100 0.041 0.000 0.730 402 R CB -1.827 28.512 30.300 0.066 0.000 1.190 402 R HN 0.495 nan 8.270 nan 0.000 0.437 403 P HA -0.110 nan 4.420 nan 0.000 0.265 403 P C -0.560 176.574 177.300 -0.276 0.000 1.187 403 P CA 0.869 63.882 63.100 -0.145 0.000 0.766 403 P CB 0.566 32.171 31.700 -0.158 0.000 0.820 404 Q N 0.844 120.381 119.800 -0.439 0.000 2.345 404 Q HA 0.582 4.922 4.340 0.000 0.000 0.275 404 Q C -0.558 175.054 176.000 -0.647 0.000 1.063 404 Q CA -1.310 53.901 55.803 -0.987 0.000 0.819 404 Q CB 1.770 29.905 28.738 -1.005 0.000 1.356 404 Q HN 0.294 nan 8.270 nan 0.000 0.418 405 V N -0.046 119.438 119.914 -0.717 0.000 2.607 405 V HA 0.654 4.775 4.120 0.000 0.000 0.289 405 V C -1.167 174.825 176.094 -0.170 0.000 1.053 405 V CA -0.348 61.722 62.300 -0.383 0.000 0.996 405 V CB 0.953 32.472 31.823 -0.507 0.000 0.995 405 V HN 0.852 nan 8.190 nan 0.000 0.476 406 Y N 4.367 124.592 120.300 -0.124 0.000 2.396 406 Y HA 0.657 5.208 4.550 0.000 0.000 0.332 406 Y C -0.957 174.981 175.900 0.064 0.000 1.034 406 Y CA -0.986 57.116 58.100 0.003 0.000 1.057 406 Y CB 1.736 40.258 38.460 0.105 0.000 1.220 406 Y HN 0.831 nan 8.280 nan 0.000 0.440 407 L N 6.421 127.461 121.223 -0.305 0.000 2.292 407 L HA 0.442 4.783 4.340 0.000 0.000 0.284 407 L C -0.996 175.784 176.870 -0.149 0.000 1.065 407 L CA -0.594 54.110 54.840 -0.227 0.000 0.806 407 L CB 0.936 42.819 42.059 -0.293 0.000 1.175 407 L HN 0.704 nan 8.230 nan 0.000 0.431 408 H N 3.827 122.898 119.070 0.001 0.000 3.042 408 H HA 0.249 4.806 4.556 0.000 0.000 0.345 408 H C -0.397 174.993 175.328 0.103 0.000 1.052 408 H CA -0.839 55.232 56.048 0.039 0.000 1.311 408 H CB 0.876 30.693 29.762 0.092 0.000 1.810 408 H HN 0.576 nan 8.280 nan 0.000 0.505 409 N N 3.606 122.069 118.700 -0.394 0.000 2.727 409 N HA -0.168 4.572 4.740 0.000 0.000 0.249 409 N C 0.886 176.320 175.510 -0.127 0.000 1.048 409 N CA 1.624 54.497 53.050 -0.295 0.000 0.714 409 N CB -1.295 36.975 38.487 -0.361 0.000 0.959 409 N HN 1.236 nan 8.380 nan 0.000 0.544 410 G N -1.179 107.550 108.800 -0.119 0.000 2.203 410 G HA2 -0.361 3.599 3.960 0.000 0.000 0.263 410 G HA3 -0.361 3.599 3.960 0.000 0.000 0.263 410 G C 0.126 174.972 174.900 -0.090 0.000 1.012 410 G CA 1.206 46.242 45.100 -0.106 0.000 0.749 410 G HN 0.588 nan 8.290 nan 0.000 0.512 411 K N -1.381 118.971 120.400 -0.081 0.000 2.346 411 K HA 0.650 4.970 4.320 0.000 0.000 0.238 411 K C -1.110 175.391 176.600 -0.164 0.000 1.039 411 K CA -0.982 55.278 56.287 -0.046 0.000 0.861 411 K CB 1.461 33.926 32.500 -0.058 0.000 1.278 411 K HN 0.056 nan 8.250 nan 0.000 0.460 412 Y N 0.357 120.601 120.300 -0.094 0.000 2.341 412 Y HA 0.326 4.876 4.550 0.000 0.000 0.338 412 Y C -0.861 174.951 175.900 -0.147 0.000 0.965 412 Y CA -0.617 57.487 58.100 0.006 0.000 1.108 412 Y CB 1.103 39.614 38.460 0.085 0.000 1.180 412 Y HN 0.360 nan 8.280 nan 0.000 0.458 413 Y N 3.470 123.818 120.300 0.080 0.000 2.341 413 Y HA 0.503 5.054 4.550 0.000 0.000 0.338 413 Y C -0.740 174.901 175.900 -0.433 0.000 0.965 413 Y CA -1.006 56.950 58.100 -0.241 0.000 1.108 413 Y CB 1.162 39.385 38.460 -0.396 0.000 1.180 413 Y HN 0.397 nan 8.280 nan 0.000 0.458 414 I N 4.747 125.031 120.570 -0.475 0.000 2.304 414 I HA 0.238 4.408 4.170 0.000 0.000 0.291 414 I C -0.801 175.005 176.117 -0.518 0.000 1.018 414 I CA -0.750 60.252 61.300 -0.498 0.000 1.260 414 I CB -0.277 37.325 38.000 -0.663 0.000 1.390 414 I HN 0.304 nan 8.210 nan 0.000 0.475 415 F N 4.070 123.906 119.950 -0.191 0.000 2.458 415 F HA 0.741 5.268 4.527 0.000 0.000 0.330 415 F C 0.625 176.316 175.800 -0.182 0.000 1.082 415 F CA -0.566 57.311 58.000 -0.205 0.000 0.995 415 F CB 2.073 40.881 39.000 -0.319 0.000 1.170 415 F HN 0.337 nan 8.300 nan 0.000 0.478 416 T N 3.745 118.354 114.554 0.092 0.000 2.840 416 T HA 0.658 5.009 4.350 0.000 0.000 0.317 416 T C -1.357 173.379 174.700 0.059 0.000 1.401 416 T CA -0.695 61.424 62.100 0.032 0.000 1.028 416 T CB 0.961 69.833 68.868 0.007 0.000 1.317 416 T HN 0.588 nan 8.240 nan 0.000 0.495 417 I N 0.494 121.068 120.570 0.007 0.000 2.750 417 I HA 0.922 5.092 4.170 0.000 0.000 0.308 417 I C -0.361 175.792 176.117 0.061 0.000 1.016 417 I CA -0.710 60.577 61.300 -0.022 0.000 1.098 417 I CB 1.930 39.727 38.000 -0.338 0.000 1.279 417 I HN 0.620 nan 8.210 nan 0.000 0.454 418 S N 1.477 117.274 115.700 0.162 0.000 2.625 418 S HA 0.499 4.969 4.470 0.000 0.000 0.271 418 S C -1.334 173.346 174.600 0.134 0.000 1.161 418 S CA -0.573 57.674 58.200 0.078 0.000 0.820 418 S CB 1.614 64.701 63.200 -0.187 0.000 1.137 418 S HN 0.768 nan 8.310 nan 0.000 0.470 419 H N 1.614 120.766 119.070 0.135 0.000 2.472 419 H HA 0.392 4.948 4.556 0.000 0.000 0.338 419 H C 1.013 176.378 175.328 0.061 0.000 1.133 419 H CA -0.329 55.787 56.048 0.114 0.000 1.216 419 H CB 1.605 31.371 29.762 0.006 0.000 1.497 419 H HN 0.723 nan 8.280 nan 0.000 0.500 420 R N 1.405 122.116 120.500 0.352 0.000 2.096 420 R HA -0.152 4.188 4.340 0.000 0.000 0.240 420 R C 1.452 177.947 176.300 0.325 0.000 1.139 420 R CA 2.455 58.801 56.100 0.410 0.000 0.952 420 R CB -0.420 30.050 30.300 0.285 0.000 0.854 420 R HN 0.664 nan 8.270 nan 0.000 0.436 421 T N -2.677 112.005 114.554 0.214 0.000 3.194 421 T HA 0.004 4.354 4.350 0.000 0.000 0.251 421 T C 1.211 175.947 174.700 0.059 0.000 1.132 421 T CA 0.705 62.875 62.100 0.117 0.000 1.028 421 T CB -0.054 68.841 68.868 0.046 0.000 0.976 421 T HN 0.470 nan 8.240 nan 0.000 0.535 422 T N -1.809 112.771 114.554 0.044 0.000 3.069 422 T HA 0.357 4.707 4.350 0.000 0.000 0.252 422 T C 0.220 174.876 174.700 -0.073 0.000 1.053 422 T CA -0.734 61.353 62.100 -0.022 0.000 0.964 422 T CB -0.607 68.254 68.868 -0.012 0.000 1.005 422 T HN 0.219 nan 8.240 nan 0.000 0.532 423 F N 2.823 122.785 119.950 0.020 0.000 2.553 423 F HA 0.517 5.044 4.527 0.000 0.000 0.356 423 F C 1.309 177.089 175.800 -0.033 0.000 1.142 423 F CA -0.816 57.162 58.000 -0.036 0.000 1.322 423 F CB 0.141 39.121 39.000 -0.033 0.000 1.126 423 F HN 0.237 nan 8.300 nan 0.000 0.599 424 A N 2.250 125.173 122.820 0.171 0.000 2.346 424 A HA 0.603 4.923 4.320 0.000 0.000 0.252 424 A C -0.056 177.574 177.584 0.076 0.000 1.089 424 A CA -0.324 51.763 52.037 0.083 0.000 0.797 424 A CB -0.269 18.759 19.000 0.046 0.000 1.047 424 A HN 1.017 nan 8.150 nan 0.000 0.494 425 A N -0.252 122.598 122.820 0.050 0.000 2.567 425 A HA 0.451 4.771 4.320 0.000 0.000 0.240 425 A C 1.653 179.261 177.584 0.039 0.000 1.053 425 A CA 0.918 52.980 52.037 0.042 0.000 0.755 425 A CB -1.082 17.941 19.000 0.038 0.000 0.978 425 A HN 2.753 nan 8.150 nan 0.000 0.507 426 G N 0.971 109.789 108.800 0.030 0.000 2.184 426 G HA2 -0.176 3.785 3.960 0.000 0.000 0.264 426 G HA3 -0.176 3.785 3.960 0.000 0.000 0.264 426 G C 0.212 175.117 174.900 0.008 0.000 0.975 426 G CA 0.375 45.490 45.100 0.026 0.000 0.642 426 G HN 1.527 nan 8.290 nan 0.000 0.536 427 V N 0.357 120.258 119.914 -0.023 0.000 2.581 427 V HA 0.785 4.905 4.120 0.000 0.000 0.303 427 V C -0.391 175.551 176.094 -0.253 0.000 1.041 427 V CA -0.518 61.702 62.300 -0.134 0.000 0.907 427 V CB 1.998 33.736 31.823 -0.142 0.000 0.994 427 V HN 0.296 nan 8.190 nan 0.000 0.442 428 D N 1.106 121.226 120.400 -0.468 0.000 2.947 428 D HA 0.748 5.388 4.640 0.000 0.000 0.224 428 D C -0.345 175.587 176.300 -0.614 0.000 1.230 428 D CA 0.214 53.961 54.000 -0.422 0.000 0.871 428 D CB 2.335 43.052 40.800 -0.139 0.000 1.671 428 D HN 0.915 nan 8.370 nan 0.000 0.507 429 G N 1.578 110.132 108.800 -0.411 0.000 2.523 429 G HA2 0.533 4.494 3.960 0.000 0.000 0.291 429 G HA3 0.533 4.494 3.960 0.000 0.000 0.291 429 G C -3.102 172.027 174.900 0.383 0.000 1.450 429 G CA -0.994 44.110 45.100 0.007 0.000 0.790 429 G HN 0.297 nan 8.290 nan 0.000 0.496 430 P HA 0.281 nan 4.420 nan 0.000 0.274 430 P C -0.779 176.742 177.300 0.368 0.000 1.246 430 P CA -0.230 63.013 63.100 0.239 0.000 0.795 430 P CB 0.903 32.650 31.700 0.079 0.000 1.006 431 D N -0.456 120.082 120.400 0.231 0.000 2.424 431 D HA 0.464 5.104 4.640 0.000 0.000 0.244 431 D C 1.034 177.442 176.300 0.181 0.000 1.134 431 D CA 1.333 55.509 54.000 0.293 0.000 0.881 431 D CB 0.194 41.169 40.800 0.292 0.000 1.191 431 D HN 0.672 nan 8.370 nan 0.000 0.445 432 G N -0.090 108.804 108.800 0.157 0.000 2.441 432 G HA2 0.195 4.155 3.960 0.000 0.000 0.222 432 G HA3 0.195 4.155 3.960 0.000 0.000 0.222 432 G C -1.515 173.203 174.900 -0.303 0.000 1.254 432 G CA -0.267 44.693 45.100 -0.232 0.000 0.959 432 G HN 0.634 nan 8.290 nan 0.000 0.474 433 V N 0.324 119.905 119.914 -0.555 0.000 2.435 433 V HA 0.838 4.958 4.120 0.000 0.000 0.290 433 V C -1.229 174.566 176.094 -0.499 0.000 1.030 433 V CA -0.814 61.242 62.300 -0.406 0.000 0.881 433 V CB 0.778 32.317 31.823 -0.474 0.000 0.983 433 V HN 0.698 nan 8.190 nan 0.000 0.445 434 Y N 3.931 124.137 120.300 -0.158 0.000 2.468 434 Y HA 0.862 5.412 4.550 0.000 0.000 0.342 434 Y C 0.712 176.430 175.900 -0.304 0.000 1.021 434 Y CA -0.048 57.888 58.100 -0.272 0.000 1.079 434 Y CB 2.564 40.831 38.460 -0.322 0.000 1.226 434 Y HN 0.894 nan 8.280 nan 0.000 0.460 435 G N 1.672 110.128 108.800 -0.573 0.000 2.667 435 G HA2 0.693 4.653 3.960 0.000 0.000 0.298 435 G HA3 0.693 4.653 3.960 0.000 0.000 0.298 435 G C -2.128 172.080 174.900 -1.153 0.000 1.377 435 G CA -0.655 44.082 45.100 -0.605 0.000 0.964 435 G HN 0.322 nan 8.290 nan 0.000 0.493 436 F N 0.302 119.973 119.950 -0.465 0.000 2.578 436 F HA 0.681 5.209 4.527 0.000 0.000 0.311 436 F C -0.143 175.494 175.800 -0.273 0.000 1.094 436 F CA -1.071 56.717 58.000 -0.353 0.000 0.923 436 F CB 2.558 41.273 39.000 -0.474 0.000 1.230 436 F HN 0.437 nan 8.300 nan 0.000 0.450 437 V N 1.673 121.594 119.914 0.012 0.000 2.769 437 V HA 1.009 5.129 4.120 0.000 0.000 0.312 437 V C -0.485 175.627 176.094 0.029 0.000 1.061 437 V CA -0.057 62.122 62.300 -0.202 0.000 0.931 437 V CB 1.707 33.230 31.823 -0.500 0.000 1.010 437 V HN 1.007 nan 8.190 nan 0.000 0.433 438 G N 3.183 111.939 108.800 -0.073 0.000 2.619 438 G HA2 0.391 4.351 3.960 0.000 0.000 0.305 438 G HA3 0.391 4.351 3.960 0.000 0.000 0.305 438 G C -0.892 173.925 174.900 -0.137 0.000 1.330 438 G CA -0.102 44.852 45.100 -0.243 0.000 0.789 438 G HN 0.498 nan 8.290 nan 0.000 0.487 439 D N -0.435 119.839 120.400 -0.210 0.000 2.349 439 D HA 0.365 5.005 4.640 0.000 0.000 0.214 439 D C 0.996 177.175 176.300 -0.200 0.000 1.063 439 D CA 1.096 55.038 54.000 -0.096 0.000 0.847 439 D CB 1.069 41.778 40.800 -0.152 0.000 0.933 439 D HN 0.700 nan 8.370 nan 0.000 0.513 440 G N -0.849 107.639 108.800 -0.521 0.000 2.600 440 G HA2 0.317 4.277 3.960 0.000 0.000 0.293 440 G HA3 0.317 4.277 3.960 0.000 0.000 0.293 440 G C 0.548 174.935 174.900 -0.855 0.000 1.408 440 G CA -0.739 43.758 45.100 -1.004 0.000 0.782 440 G HN -0.019 nan 8.290 nan 0.000 0.482 441 I N -0.549 119.623 120.570 -0.663 0.000 2.163 441 I HA -0.037 4.133 4.170 0.000 0.000 0.243 441 I C 1.691 177.870 176.117 0.102 0.000 1.085 441 I CA 1.139 62.373 61.300 -0.110 0.000 1.347 441 I CB 0.135 38.099 38.000 -0.060 0.000 1.044 441 I HN 0.266 nan 8.210 nan 0.000 0.408 442 R N 0.881 121.362 120.500 -0.032 0.000 2.288 442 R HA 0.413 4.754 4.340 0.000 0.000 0.326 442 R C -1.210 175.029 176.300 -0.100 0.000 0.959 442 R CA -0.065 56.081 56.100 0.076 0.000 0.834 442 R CB 0.975 31.330 30.300 0.093 0.000 1.157 442 R HN 0.002 nan 8.270 nan 0.000 0.470 443 S N 2.055 117.495 115.700 -0.433 0.000 2.632 443 S HA 0.111 4.581 4.470 0.000 0.000 0.289 443 S C -1.216 173.196 174.600 -0.313 0.000 1.115 443 S CA -0.829 56.977 58.200 -0.656 0.000 0.889 443 S CB 1.711 64.106 63.200 -1.342 0.000 1.116 443 S HN 0.667 nan 8.310 nan 0.000 0.486 444 D N 1.460 121.780 120.400 -0.135 0.000 2.600 444 D HA 0.166 4.807 4.640 0.000 0.000 0.226 444 D C -0.813 175.528 176.300 0.068 0.000 1.119 444 D CA -0.280 53.840 54.000 0.200 0.000 1.051 444 D CB -0.989 39.922 40.800 0.186 0.000 1.106 444 D HN 0.254 nan 8.370 nan 0.000 0.491 445 F N 1.381 121.400 119.950 0.115 0.000 2.607 445 F HA 0.029 4.556 4.527 0.000 0.000 0.374 445 F C 1.274 176.967 175.800 -0.177 0.000 1.104 445 F CA 0.090 58.072 58.000 -0.029 0.000 1.296 445 F CB 0.583 39.548 39.000 -0.060 0.000 1.085 445 F HN 0.163 nan 8.300 nan 0.000 0.584 446 Q N 6.337 126.174 119.800 0.062 0.000 2.360 446 Q HA 0.355 4.695 4.340 0.000 0.000 0.254 446 Q C -2.668 173.321 176.000 -0.019 0.000 0.975 446 Q CA -2.449 53.332 55.803 -0.037 0.000 0.912 446 Q CB 1.201 29.959 28.738 0.033 0.000 1.212 446 Q HN 0.120 nan 8.270 nan 0.000 0.452 447 P HA -0.062 nan 4.420 nan 0.000 0.264 447 P C -0.502 176.670 177.300 -0.213 0.000 1.183 447 P CA 0.567 63.506 63.100 -0.269 0.000 0.763 447 P CB 0.446 32.102 31.700 -0.072 0.000 0.807 448 M N 2.337 121.734 119.600 -0.339 0.000 2.241 448 M HA 0.092 4.572 4.480 0.000 0.000 0.335 448 M C 0.380 176.568 176.300 -0.185 0.000 1.122 448 M CA 0.348 55.522 55.300 -0.211 0.000 1.164 448 M CB -0.591 31.882 32.600 -0.211 0.000 1.459 448 M HN 0.472 nan 8.290 nan 0.000 0.461 449 N N 1.954 120.522 118.700 -0.219 0.000 2.402 449 N HA -0.213 4.527 4.740 0.000 0.000 0.292 449 N C -1.071 174.261 175.510 -0.297 0.000 1.488 449 N CA 0.611 53.428 53.050 -0.389 0.000 0.667 449 N CB -1.396 36.887 38.487 -0.340 0.000 0.954 449 N HN 0.821 nan 8.380 nan 0.000 0.478 450 Y N -1.445 118.759 120.300 -0.160 0.000 4.409 450 Y HA -0.267 4.284 4.550 0.000 0.000 0.228 450 Y C 1.604 177.494 175.900 -0.016 0.000 1.108 450 Y CA 1.282 59.278 58.100 -0.173 0.000 1.955 450 Y CB -1.864 36.276 38.460 -0.534 0.000 1.615 450 Y HN 1.118 nan 8.280 nan 0.000 0.665 451 G N -0.658 108.197 108.800 0.092 0.000 2.168 451 G HA2 -0.377 3.583 3.960 0.000 0.000 0.257 451 G HA3 -0.377 3.583 3.960 0.000 0.000 0.257 451 G C 0.990 176.012 174.900 0.204 0.000 0.997 451 G CA 1.090 46.279 45.100 0.149 0.000 0.708 451 G HN 1.201 nan 8.290 nan 0.000 0.520 452 S N -1.343 114.466 115.700 0.181 0.000 2.439 452 S HA 0.399 4.870 4.470 0.000 0.000 0.224 452 S C 2.416 177.243 174.600 0.378 0.000 1.029 452 S CA 1.611 59.985 58.200 0.289 0.000 0.946 452 S CB 0.172 63.518 63.200 0.243 0.000 0.797 452 S HN 2.352 nan 8.310 nan 0.000 0.504 453 G N 0.632 109.427 108.800 -0.009 0.000 2.241 453 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 453 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 453 G C -0.073 174.701 174.900 -0.210 0.000 0.998 453 G CA 0.158 44.992 45.100 -0.442 0.000 0.621 453 G HN 0.788 nan 8.290 nan 0.000 0.519 454 L N 2.402 123.619 121.223 -0.009 0.000 2.418 454 L HA 0.700 5.040 4.340 0.000 0.000 0.274 454 L C 1.330 178.013 176.870 -0.311 0.000 1.135 454 L CA 1.614 56.283 54.840 -0.284 0.000 0.870 454 L CB 1.123 43.106 42.059 -0.127 0.000 1.154 454 L HN 0.127 nan 8.230 nan 0.000 0.462 455 T N 4.372 118.675 114.554 -0.419 0.000 3.045 455 T HA 0.276 4.626 4.350 0.000 0.000 0.239 455 T C 0.341 174.839 174.700 -0.337 0.000 1.008 455 T CA 0.340 62.251 62.100 -0.315 0.000 1.143 455 T CB 0.079 68.793 68.868 -0.256 0.000 0.894 455 T HN 0.555 nan 8.240 nan 0.000 0.451 456 M N 1.539 120.885 119.600 -0.424 0.000 2.272 456 M HA 0.496 4.976 4.480 0.000 0.000 0.240 456 M C -1.363 174.693 176.300 -0.407 0.000 0.991 456 M CA -0.463 54.612 55.300 -0.375 0.000 1.008 456 M CB 1.441 33.813 32.600 -0.380 0.000 2.221 456 M HN 0.307 nan 8.290 nan 0.000 0.469 457 G N 2.747 111.375 108.800 -0.286 0.000 2.434 457 G HA2 0.420 4.381 3.960 0.000 0.000 0.330 457 G HA3 0.420 4.381 3.960 0.000 0.000 0.330 457 G C -0.499 174.312 174.900 -0.148 0.000 1.155 457 G CA -0.580 44.393 45.100 -0.212 0.000 0.917 457 G HN 0.723 nan 8.290 nan 0.000 0.493 458 N N 0.694 119.336 118.700 -0.097 0.000 2.416 458 N HA 0.146 4.886 4.740 0.000 0.000 0.246 458 N C -2.466 172.997 175.510 -0.078 0.000 1.260 458 N CA -0.675 52.335 53.050 -0.066 0.000 0.897 458 N CB 0.860 39.316 38.487 -0.052 0.000 1.110 458 N HN 0.135 nan 8.380 nan 0.000 0.439 459 P HA 0.083 nan 4.420 nan 0.000 0.261 459 P C -0.801 176.452 177.300 -0.077 0.000 1.203 459 P CA 0.511 63.576 63.100 -0.058 0.000 0.767 459 P CB 0.301 31.978 31.700 -0.039 0.000 0.785 460 T N 2.004 116.517 114.554 -0.068 0.000 2.952 460 T HA 0.219 4.569 4.350 0.000 0.000 0.305 460 T C -1.089 173.583 174.700 -0.047 0.000 1.064 460 T CA -0.543 61.510 62.100 -0.079 0.000 1.008 460 T CB 1.312 70.130 68.868 -0.083 0.000 1.078 460 T HN 0.206 nan 8.240 nan 0.000 0.459 461 D N 2.443 122.820 120.400 -0.040 0.000 2.339 461 D HA 0.242 4.882 4.640 0.000 0.000 0.241 461 D C 0.853 177.144 176.300 -0.016 0.000 1.183 461 D CA -0.440 53.547 54.000 -0.022 0.000 0.859 461 D CB 0.810 41.602 40.800 -0.013 0.000 1.067 461 D HN 0.430 nan 8.370 nan 0.000 0.484 462 L N 3.288 124.504 121.223 -0.012 0.000 2.492 462 L HA 0.031 4.372 4.340 0.000 0.000 0.223 462 L C 1.474 178.346 176.870 0.003 0.000 1.132 462 L CA 0.326 55.163 54.840 -0.005 0.000 0.850 462 L CB -0.136 41.917 42.059 -0.011 0.000 0.966 462 L HN 0.361 nan 8.230 nan 0.000 0.454 463 N N -0.661 118.041 118.700 0.003 0.000 2.409 463 N HA -0.066 4.675 4.740 0.000 0.000 0.179 463 N C 0.734 176.249 175.510 0.009 0.000 1.032 463 N CA 0.824 53.879 53.050 0.008 0.000 0.898 463 N CB 0.165 38.656 38.487 0.007 0.000 0.971 463 N HN 0.324 nan 8.380 nan 0.000 0.441 464 T N -2.170 112.389 114.554 0.008 0.000 2.949 464 T HA 0.707 5.058 4.350 0.000 0.000 0.287 464 T C -0.068 174.642 174.700 0.017 0.000 1.034 464 T CA -1.165 60.942 62.100 0.012 0.000 1.018 464 T CB 1.849 70.723 68.868 0.010 0.000 1.135 464 T HN 0.040 nan 8.240 nan 0.000 0.532 465 A N 0.500 123.333 122.820 0.022 0.000 2.498 465 A HA 0.596 4.916 4.320 0.000 0.000 0.239 465 A C 1.633 179.243 177.584 0.044 0.000 1.068 465 A CA -0.027 52.029 52.037 0.031 0.000 0.766 465 A CB -0.566 18.450 19.000 0.027 0.000 1.003 465 A HN 1.395 nan 8.150 nan 0.000 0.497 466 A N 2.225 125.084 122.820 0.064 0.000 1.898 466 A HA 0.442 4.762 4.320 0.000 0.000 0.214 466 A C 1.855 179.557 177.584 0.197 0.000 1.183 466 A CA 1.842 53.944 52.037 0.108 0.000 0.622 466 A CB -1.223 17.861 19.000 0.140 0.000 0.824 466 A HN 2.875 nan 8.150 nan 0.000 0.444 467 G N -1.631 107.239 108.800 0.117 0.000 2.562 467 G HA2 0.065 4.025 3.960 0.000 0.000 0.250 467 G HA3 0.065 4.025 3.960 0.000 0.000 0.250 467 G C 0.096 174.952 174.900 -0.074 0.000 1.269 467 G CA 0.651 45.776 45.100 0.041 0.000 0.919 467 G HN 1.817 nan 8.290 nan 0.000 0.574 468 T N -3.060 111.248 114.554 -0.412 0.000 2.843 468 T HA 0.571 4.921 4.350 0.000 0.000 0.302 468 T C 0.627 174.529 174.700 -1.330 0.000 1.232 468 T CA 0.614 62.071 62.100 -1.071 0.000 1.009 468 T CB 1.835 69.858 68.868 -1.408 0.000 1.254 468 T HN 1.216 nan 8.240 nan 0.000 0.504 469 D N 0.241 119.638 120.400 -1.672 0.000 2.351 469 D HA -0.079 4.561 4.640 0.000 0.000 0.216 469 D C 1.084 177.163 176.300 -0.368 0.000 0.968 469 D CA 0.948 54.419 54.000 -0.880 0.000 0.899 469 D CB -0.594 39.876 40.800 -0.551 0.000 0.907 469 D HN 0.642 nan 8.370 nan 0.000 0.514 470 F N -1.363 118.451 119.950 -0.225 0.000 2.602 470 F HA 0.359 4.886 4.527 0.000 0.000 0.284 470 F C 0.527 176.281 175.800 -0.076 0.000 1.111 470 F CA -0.623 57.313 58.000 -0.106 0.000 1.405 470 F CB 0.093 39.042 39.000 -0.085 0.000 1.121 470 F HN -0.224 nan 8.300 nan 0.000 0.603 471 D N 2.492 122.740 120.400 -0.253 0.000 2.408 471 D HA 0.320 4.960 4.640 0.000 0.000 0.261 471 D C -2.956 173.264 176.300 -0.133 0.000 1.190 471 D CA -1.952 52.008 54.000 -0.066 0.000 0.910 471 D CB 1.751 42.594 40.800 0.072 0.000 1.097 471 D HN -0.047 nan 8.370 nan 0.000 0.522 472 P HA 0.094 nan 4.420 nan 0.000 0.276 472 P C -0.293 177.024 177.300 0.028 0.000 1.230 472 P CA -0.365 62.745 63.100 0.017 0.000 0.776 472 P CB 1.001 32.735 31.700 0.056 0.000 0.888 473 S N 3.879 119.607 115.700 0.047 0.000 2.565 473 S HA 0.265 4.735 4.470 0.000 0.000 0.276 473 S C -1.283 173.341 174.600 0.040 0.000 1.326 473 S CA -1.260 56.963 58.200 0.038 0.000 1.045 473 S CB -0.024 63.200 63.200 0.040 0.000 0.918 473 S HN 0.271 nan 8.310 nan 0.000 0.505 474 P HA 0.007 nan 4.420 nan 0.000 0.219 474 P C 0.404 177.720 177.300 0.025 0.000 1.150 474 P CA 0.996 64.113 63.100 0.028 0.000 0.814 474 P CB 0.034 31.747 31.700 0.023 0.000 0.787 475 D N -1.156 119.257 120.400 0.023 0.000 2.323 475 D HA -0.026 4.614 4.640 0.000 0.000 0.209 475 D C 1.085 177.395 176.300 0.017 0.000 0.973 475 D CA 0.563 54.574 54.000 0.018 0.000 0.874 475 D CB 0.115 40.924 40.800 0.015 0.000 0.930 475 D HN 0.200 nan 8.370 nan 0.000 0.521 476 Q N 1.223 121.036 119.800 0.023 0.000 2.382 476 Q HA 0.103 4.443 4.340 0.000 0.000 0.229 476 Q C -0.181 175.826 176.000 0.013 0.000 1.006 476 Q CA -0.386 55.427 55.803 0.016 0.000 0.916 476 Q CB 0.571 29.329 28.738 0.032 0.000 1.235 476 Q HN -0.159 nan 8.270 nan 0.000 0.512 477 N N 2.023 120.717 118.700 -0.010 0.000 2.513 477 N HA 0.112 4.852 4.740 0.000 0.000 0.268 477 N C -1.969 173.544 175.510 0.005 0.000 1.180 477 N CA -1.331 51.713 53.050 -0.011 0.000 0.948 477 N CB 0.797 39.262 38.487 -0.037 0.000 1.083 477 N HN 0.440 nan 8.380 nan 0.000 0.455 478 P HA 0.011 nan 4.420 nan 0.000 0.242 478 P C 0.201 177.540 177.300 0.065 0.000 1.197 478 P CA 0.734 63.872 63.100 0.063 0.000 0.765 478 P CB 0.417 32.154 31.700 0.061 0.000 0.936 479 R N -0.935 119.576 120.500 0.018 0.000 2.543 479 R HA 0.362 4.702 4.340 0.000 0.000 0.323 479 R C 1.847 178.107 176.300 -0.067 0.000 1.002 479 R CA 0.063 56.168 56.100 0.008 0.000 1.106 479 R CB 0.129 30.435 30.300 0.011 0.000 1.280 479 R HN 0.011 nan 8.270 nan 0.000 0.549 480 A N 0.377 123.085 122.820 -0.187 0.000 1.933 480 A HA -0.105 4.216 4.320 0.000 0.000 0.218 480 A C 0.994 178.243 177.584 -0.558 0.000 1.175 480 A CA 1.155 52.912 52.037 -0.466 0.000 0.628 480 A CB -0.194 18.322 19.000 -0.807 0.000 0.814 480 A HN 0.273 nan 8.150 nan 0.000 0.444 481 F N 0.035 120.003 119.950 0.031 0.000 2.750 481 F HA 0.162 4.689 4.527 0.000 0.000 0.297 481 F C 1.915 177.721 175.800 0.011 0.000 1.138 481 F CA 0.093 58.110 58.000 0.029 0.000 1.346 481 F CB -0.027 38.975 39.000 0.004 0.000 0.965 481 F HN 0.426 nan 8.300 nan 0.000 0.514 482 Q N 0.604 120.456 119.800 0.087 0.000 2.167 482 Q HA -0.059 4.282 4.340 0.000 0.000 0.202 482 Q C 0.646 176.626 176.000 -0.033 0.000 0.970 482 Q CA 1.209 57.033 55.803 0.035 0.000 0.855 482 Q CB -0.004 28.744 28.738 0.016 0.000 0.911 482 Q HN 0.315 nan 8.270 nan 0.000 0.438 483 S N -1.777 113.908 115.700 -0.024 0.000 2.556 483 S HA 0.613 5.083 4.470 0.000 0.000 0.271 483 S C -1.519 172.971 174.600 -0.184 0.000 1.135 483 S CA -0.907 57.169 58.200 -0.205 0.000 0.858 483 S CB 1.686 64.760 63.200 -0.210 0.000 1.114 483 S HN 0.327 nan 8.310 nan 0.000 0.468 484 Y N 0.999 120.795 120.300 -0.839 0.000 2.715 484 Y HA 0.663 5.213 4.550 0.000 0.000 0.331 484 Y C 0.627 176.209 175.900 -0.532 0.000 1.197 484 Y CA -0.173 57.587 58.100 -0.566 0.000 1.079 484 Y CB 1.739 39.979 38.460 -0.367 0.000 1.298 484 Y HN 1.169 nan 8.280 nan 0.000 0.477 485 S N 1.334 116.677 115.700 -0.595 0.000 3.672 485 S HA -0.220 4.250 4.470 0.000 0.000 0.319 485 S C -0.932 173.599 174.600 -0.115 0.000 1.151 485 S CA 0.758 58.867 58.200 -0.151 0.000 0.911 485 S CB -2.075 61.343 63.200 0.363 0.000 0.939 485 S HN 0.768 nan 8.310 nan 0.000 0.524 486 H N 0.041 118.983 119.070 -0.213 0.000 3.001 486 H HA 0.421 4.978 4.556 0.000 0.000 0.334 486 H C -0.109 175.204 175.328 -0.026 0.000 1.034 486 H CA 0.830 56.801 56.048 -0.128 0.000 1.420 486 H CB 0.185 29.812 29.762 -0.224 0.000 1.405 486 H HN 0.445 nan 8.280 nan 0.000 0.593 487 Y N 2.208 122.502 120.300 -0.010 0.000 2.425 487 Y HA 0.443 4.993 4.550 0.000 0.000 0.344 487 Y C -1.365 174.488 175.900 -0.077 0.000 0.969 487 Y CA -1.068 57.027 58.100 -0.008 0.000 1.052 487 Y CB 1.231 39.749 38.460 0.098 0.000 1.215 487 Y HN 0.431 nan 8.280 nan 0.000 0.451 488 V N 7.593 127.080 119.914 -0.712 0.000 2.364 488 V HA 0.345 4.465 4.120 0.000 0.000 0.272 488 V C 0.051 175.883 176.094 -0.436 0.000 1.036 488 V CA -0.355 61.560 62.300 -0.642 0.000 0.880 488 V CB 0.699 31.902 31.823 -1.033 0.000 0.991 488 V HN 0.826 nan 8.190 nan 0.000 0.460 489 M N 5.713 125.270 119.600 -0.072 0.000 2.573 489 M HA 0.494 4.974 4.480 0.000 0.000 0.309 489 M C -2.518 173.902 176.300 0.200 0.000 1.202 489 M CA -1.948 53.469 55.300 0.196 0.000 0.975 489 M CB 1.528 34.267 32.600 0.233 0.000 1.600 489 M HN 0.275 nan 8.290 nan 0.000 0.479 490 P HA 0.018 nan 4.420 nan 0.000 0.265 490 P C 0.583 177.921 177.300 0.062 0.000 1.187 490 P CA 1.029 64.202 63.100 0.122 0.000 0.766 490 P CB 0.312 32.060 31.700 0.080 0.000 0.820 491 G N 2.051 110.870 108.800 0.031 0.000 2.159 491 G HA2 -0.118 3.842 3.960 0.000 0.000 0.256 491 G HA3 -0.118 3.842 3.960 0.000 0.000 0.256 491 G C 0.789 175.607 174.900 -0.136 0.000 0.977 491 G CA 0.377 45.450 45.100 -0.044 0.000 0.652 491 G HN 1.055 nan 8.290 nan 0.000 0.531 492 G N -0.990 107.734 108.800 -0.125 0.000 2.221 492 G HA2 -0.197 3.763 3.960 0.000 0.000 0.265 492 G HA3 -0.197 3.763 3.960 0.000 0.000 0.265 492 G C 0.314 175.001 174.900 -0.356 0.000 1.041 492 G CA 0.587 45.488 45.100 -0.332 0.000 0.807 492 G HN 1.396 nan 8.290 nan 0.000 0.502 493 L N -0.043 121.022 121.223 -0.264 0.000 2.305 493 L HA 0.543 4.883 4.340 0.000 0.000 0.281 493 L C 0.413 177.165 176.870 -0.197 0.000 1.085 493 L CA -0.932 53.741 54.840 -0.279 0.000 0.813 493 L CB 1.676 43.623 42.059 -0.187 0.000 1.157 493 L HN -0.041 nan 8.230 nan 0.000 0.436 494 V N 2.605 122.404 119.914 -0.192 0.000 2.350 494 V HA 0.250 4.370 4.120 0.000 0.000 0.285 494 V C -0.115 175.972 176.094 -0.011 0.000 1.014 494 V CA -0.750 61.475 62.300 -0.123 0.000 0.831 494 V CB 1.401 33.120 31.823 -0.173 0.000 1.000 494 V HN 0.824 nan 8.190 nan 0.000 0.433 495 E N 4.279 124.518 120.200 0.065 0.000 2.250 495 E HA 0.893 5.243 4.350 0.000 0.000 0.265 495 E C -0.254 176.356 176.600 0.016 0.000 1.033 495 E CA -0.606 55.838 56.400 0.074 0.000 0.888 495 E CB 1.888 31.668 29.700 0.133 0.000 1.151 495 E HN 0.703 nan 8.360 nan 0.000 0.412 496 S N -0.233 115.449 115.700 -0.030 0.000 2.627 496 S HA 0.519 4.989 4.470 0.000 0.000 0.268 496 S C -1.217 173.373 174.600 -0.016 0.000 1.130 496 S CA -1.150 56.951 58.200 -0.165 0.000 0.819 496 S CB -0.048 62.800 63.200 -0.587 0.000 1.100 496 S HN 0.873 nan 8.310 nan 0.000 0.465 497 F N 0.514 120.428 119.950 -0.060 0.000 2.458 497 F HA 0.838 5.366 4.527 0.000 0.000 0.330 497 F C -0.516 175.285 175.800 0.002 0.000 1.082 497 F CA -1.387 56.629 58.000 0.026 0.000 0.995 497 F CB 0.625 39.722 39.000 0.162 0.000 1.170 497 F HN 0.591 nan 8.300 nan 0.000 0.478 498 I N 3.433 124.091 120.570 0.146 0.000 2.471 498 I HA 0.071 4.242 4.170 0.000 0.000 0.286 498 I C 0.104 176.321 176.117 0.166 0.000 1.079 498 I CA 0.202 61.462 61.300 -0.066 0.000 1.398 498 I CB 0.950 38.712 38.000 -0.397 0.000 1.403 498 I HN 0.801 nan 8.210 nan 0.000 0.530 499 D N 3.862 124.293 120.400 0.052 0.000 2.845 499 D HA 0.078 4.718 4.640 0.000 0.000 0.272 499 D C 0.007 176.386 176.300 0.130 0.000 1.275 499 D CA 1.007 55.158 54.000 0.251 0.000 1.029 499 D CB 0.730 41.665 40.800 0.226 0.000 1.131 499 D HN 0.454 nan 8.370 nan 0.000 0.423 500 T N 0.461 115.093 114.554 0.130 0.000 2.949 500 T HA 0.552 4.902 4.350 0.000 0.000 0.300 500 T C -1.009 173.778 174.700 0.146 0.000 0.988 500 T CA -0.589 61.596 62.100 0.141 0.000 0.993 500 T CB 2.215 71.180 68.868 0.162 0.000 0.984 500 T HN -0.125 nan 8.240 nan 0.000 0.442 501 V N 3.601 123.613 119.914 0.164 0.000 2.357 501 V HA 0.369 4.489 4.120 0.000 0.000 0.281 501 V C 0.256 176.455 176.094 0.174 0.000 1.015 501 V CA -0.856 61.553 62.300 0.181 0.000 0.827 501 V CB 0.851 32.829 31.823 0.258 0.000 1.018 501 V HN 1.067 nan 8.190 nan 0.000 0.432 502 E N 3.595 123.871 120.200 0.127 0.000 2.252 502 E HA -0.273 4.077 4.350 0.000 0.000 0.218 502 E C 0.223 176.873 176.600 0.084 0.000 1.253 502 E CA 0.633 57.090 56.400 0.096 0.000 0.705 502 E CB -1.196 28.555 29.700 0.085 0.000 1.172 502 E HN 1.022 nan 8.360 nan 0.000 0.369 503 N N -0.014 118.737 118.700 0.086 0.000 2.725 503 N HA -0.223 4.517 4.740 0.000 0.000 0.251 503 N C -0.650 174.897 175.510 0.062 0.000 1.031 503 N CA 0.892 53.983 53.050 0.068 0.000 0.720 503 N CB -0.242 38.276 38.487 0.051 0.000 0.930 503 N HN 0.283 nan 8.380 nan 0.000 0.543 504 R N 0.971 121.528 120.500 0.095 0.000 2.502 504 R HA 0.330 4.670 4.340 0.000 0.000 0.300 504 R C -0.662 175.725 176.300 0.145 0.000 0.984 504 R CA -0.692 55.470 56.100 0.103 0.000 0.882 504 R CB 1.006 31.372 30.300 0.111 0.000 1.180 504 R HN 0.070 nan 8.270 nan 0.000 0.444 505 R N 0.910 121.431 120.500 0.035 0.000 2.404 505 R HA 0.441 4.781 4.340 0.000 0.000 0.291 505 R C 0.247 176.503 176.300 -0.074 0.000 1.025 505 R CA -0.635 55.386 56.100 -0.132 0.000 0.991 505 R CB 1.535 31.596 30.300 -0.398 0.000 1.053 505 R HN 0.725 nan 8.270 nan 0.000 0.479 506 G N -0.246 108.481 108.800 -0.121 0.000 2.557 506 G HA2 0.445 4.405 3.960 0.000 0.000 0.310 506 G HA3 0.445 4.405 3.960 0.000 0.000 0.310 506 G C -0.031 174.797 174.900 -0.119 0.000 1.328 506 G CA -0.709 44.399 45.100 0.012 0.000 0.945 506 G HN 0.549 nan 8.290 nan 0.000 0.494 507 G N 0.538 109.314 108.800 -0.039 0.000 3.939 507 G HA2 0.461 4.421 3.960 0.000 0.000 0.268 507 G HA3 0.461 4.421 3.960 0.000 0.000 0.268 507 G C 0.061 175.113 174.900 0.254 0.000 1.172 507 G CA 0.141 45.330 45.100 0.149 0.000 1.614 507 G HN 0.826 nan 8.290 nan 0.000 0.639 508 T N -0.204 114.477 114.554 0.212 0.000 2.802 508 T HA 0.449 4.799 4.350 0.000 0.000 0.311 508 T C -1.281 173.509 174.700 0.151 0.000 1.405 508 T CA -0.612 61.577 62.100 0.148 0.000 1.016 508 T CB 1.145 70.102 68.868 0.147 0.000 1.352 508 T HN -0.049 nan 8.240 nan 0.000 0.498 509 L N 2.906 124.188 121.223 0.099 0.000 2.416 509 L HA 0.654 4.995 4.340 0.000 0.000 0.272 509 L C 0.989 177.967 176.870 0.180 0.000 1.161 509 L CA 0.249 55.161 54.840 0.120 0.000 0.845 509 L CB 0.299 42.396 42.059 0.063 0.000 1.119 509 L HN 0.887 nan 8.230 nan 0.000 0.464 510 A N 6.191 129.078 122.820 0.113 0.000 2.257 510 A HA 0.700 5.020 4.320 0.000 0.000 0.289 510 A C -2.330 175.264 177.584 0.018 0.000 1.095 510 A CA -1.381 50.696 52.037 0.066 0.000 0.836 510 A CB -0.304 18.664 19.000 -0.053 0.000 1.111 510 A HN 0.603 nan 8.150 nan 0.000 0.497 511 P HA 0.165 nan 4.420 nan 0.000 0.267 511 P C -0.234 177.014 177.300 -0.086 0.000 1.205 511 P CA 0.343 63.246 63.100 -0.329 0.000 0.765 511 P CB 0.305 31.707 31.700 -0.498 0.000 0.828 512 T N 2.410 116.969 114.554 0.009 0.000 2.926 512 T HA 0.284 4.635 4.350 0.000 0.000 0.307 512 T C 0.335 175.133 174.700 0.163 0.000 1.059 512 T CA 0.211 62.367 62.100 0.093 0.000 1.122 512 T CB 0.339 69.308 68.868 0.168 0.000 0.972 512 T HN 0.094 nan 8.240 nan 0.000 0.545 513 V N 1.975 121.919 119.914 0.052 0.000 3.160 513 V HA 0.717 4.837 4.120 0.000 0.000 0.310 513 V C -0.631 175.297 176.094 -0.275 0.000 1.181 513 V CA -1.052 61.255 62.300 0.012 0.000 1.047 513 V CB 2.655 34.468 31.823 -0.016 0.000 1.068 513 V HN 0.806 nan 8.190 nan 0.000 0.441 514 R N 0.880 121.196 120.500 -0.307 0.000 2.621 514 R HA 0.787 5.127 4.340 0.000 0.000 0.284 514 R C -1.738 174.390 176.300 -0.287 0.000 0.998 514 R CA -0.433 55.404 56.100 -0.439 0.000 0.895 514 R CB 2.091 31.992 30.300 -0.666 0.000 1.195 514 R HN 0.664 nan 8.270 nan 0.000 0.450 515 V N 1.562 121.280 119.914 -0.327 0.000 2.444 515 V HA 0.608 4.728 4.120 0.000 0.000 0.294 515 V C -0.347 175.573 176.094 -0.289 0.000 1.022 515 V CA -1.012 61.110 62.300 -0.296 0.000 0.850 515 V CB 1.604 33.215 31.823 -0.353 0.000 0.992 515 V HN 0.724 nan 8.190 nan 0.000 0.426 516 R N 4.535 124.911 120.500 -0.207 0.000 2.389 516 R HA 0.590 4.930 4.340 0.000 0.000 0.295 516 R C -0.876 175.324 176.300 -0.168 0.000 1.075 516 R CA -0.197 55.804 56.100 -0.165 0.000 1.005 516 R CB 1.312 31.556 30.300 -0.094 0.000 0.987 516 R HN 0.763 nan 8.270 nan 0.000 0.452 517 I N 1.695 122.166 120.570 -0.164 0.000 2.389 517 I HA 0.325 4.495 4.170 0.000 0.000 0.288 517 I C -0.310 175.847 176.117 0.067 0.000 0.999 517 I CA -0.384 60.843 61.300 -0.121 0.000 1.129 517 I CB 2.047 39.858 38.000 -0.315 0.000 1.288 517 I HN 0.604 nan 8.210 nan 0.000 0.444 518 A N 6.269 129.124 122.820 0.059 0.000 2.545 518 A HA 0.612 4.932 4.320 0.000 0.000 0.300 518 A C 0.066 177.708 177.584 0.097 0.000 1.252 518 A CA -0.292 51.792 52.037 0.078 0.000 0.753 518 A CB 0.717 19.729 19.000 0.021 0.000 1.144 518 A HN 0.761 nan 8.150 nan 0.000 0.457 519 Q N 0.936 120.839 119.800 0.172 0.000 1.541 519 Q HA -0.257 4.083 4.340 0.000 0.000 0.326 519 Q C 0.462 176.560 176.000 0.162 0.000 0.865 519 Q CA 1.780 57.667 55.803 0.141 0.000 0.872 519 Q CB -0.897 27.870 28.738 0.050 0.000 3.307 519 Q HN 1.156 nan 8.270 nan 0.000 0.602 520 N N 1.846 120.580 118.700 0.055 0.000 2.346 520 N HA 0.401 5.141 4.740 0.000 0.000 0.225 520 N C -0.199 175.291 175.510 -0.034 0.000 1.144 520 N CA 0.615 53.677 53.050 0.020 0.000 0.837 520 N CB 0.754 39.231 38.487 -0.016 0.000 1.069 520 N HN 0.491 nan 8.380 nan 0.000 0.487 521 A N 0.218 123.026 122.820 -0.021 0.000 2.566 521 A HA 0.722 5.042 4.320 0.000 0.000 0.292 521 A C -0.705 176.829 177.584 -0.083 0.000 1.112 521 A CA -0.539 51.434 52.037 -0.108 0.000 0.707 521 A CB 1.680 20.587 19.000 -0.155 0.000 1.302 521 A HN 0.368 nan 8.150 nan 0.000 0.409 522 S N -0.689 114.930 115.700 -0.137 0.000 2.607 522 S HA 0.935 5.405 4.470 0.000 0.000 0.273 522 S C -0.774 173.738 174.600 -0.147 0.000 1.148 522 S CA -0.074 58.043 58.200 -0.139 0.000 0.833 522 S CB 1.663 64.766 63.200 -0.161 0.000 1.130 522 S HN 2.541 nan 8.310 nan 0.000 0.470 523 A N 1.104 123.838 122.820 -0.143 0.000 2.513 523 A HA 0.646 4.966 4.320 0.000 0.000 0.296 523 A C -0.868 176.638 177.584 -0.130 0.000 1.052 523 A CA -0.640 51.324 52.037 -0.121 0.000 0.714 523 A CB 1.268 20.214 19.000 -0.090 0.000 1.279 523 A HN 1.183 nan 8.150 nan 0.000 0.397 524 V N 2.530 122.370 119.914 -0.124 0.000 2.585 524 V HA 0.061 4.181 4.120 0.000 0.000 0.296 524 V C 0.411 176.457 176.094 -0.080 0.000 1.035 524 V CA 0.225 62.454 62.300 -0.118 0.000 1.084 524 V CB 0.999 32.759 31.823 -0.105 0.000 0.953 524 V HN 0.863 nan 8.190 nan 0.000 0.483 525 D N 4.634 124.988 120.400 -0.076 0.000 2.359 525 D HA 0.114 4.754 4.640 0.000 0.000 0.250 525 D C 0.839 177.147 176.300 0.012 0.000 1.264 525 D CA 0.108 54.090 54.000 -0.030 0.000 0.911 525 D CB 0.854 41.637 40.800 -0.029 0.000 1.056 525 D HN 0.484 nan 8.370 nan 0.000 0.499 526 L N 3.741 124.966 121.223 0.003 0.000 2.610 526 L HA -0.007 4.333 4.340 0.000 0.000 0.232 526 L C 2.088 178.969 176.870 0.019 0.000 1.149 526 L CA 0.333 55.178 54.840 0.009 0.000 0.872 526 L CB -0.080 41.976 42.059 -0.004 0.000 0.992 526 L HN 0.372 nan 8.230 nan 0.000 0.447 527 R N -1.445 119.074 120.500 0.032 0.000 2.393 527 R HA 0.015 4.356 4.340 0.000 0.000 0.244 527 R C 0.365 176.704 176.300 0.064 0.000 0.920 527 R CA -0.426 55.692 56.100 0.030 0.000 1.076 527 R CB -0.289 30.023 30.300 0.019 0.000 1.119 527 R HN 0.120 nan 8.270 nan 0.000 0.524 528 Y N 1.672 121.948 120.300 -0.040 0.000 2.346 528 Y HA 0.242 4.792 4.550 0.000 0.000 0.330 528 Y C 1.577 177.454 175.900 -0.038 0.000 1.178 528 Y CA 1.138 59.213 58.100 -0.041 0.000 1.331 528 Y CB 0.836 39.265 38.460 -0.052 0.000 1.253 528 Y HN 0.355 nan 8.280 nan 0.000 0.529 529 G N 4.201 112.553 108.800 -0.746 0.000 2.723 529 G HA2 -0.477 3.483 3.960 0.000 0.000 0.356 529 G HA3 -0.477 3.483 3.960 0.000 0.000 0.356 529 G C 0.053 174.803 174.900 -0.250 0.000 1.164 529 G CA 1.302 46.059 45.100 -0.571 0.000 0.939 529 G HN 0.840 nan 8.290 nan 0.000 0.570 530 N N 1.382 119.970 118.700 -0.186 0.000 2.841 530 N HA 0.519 5.259 4.740 0.000 0.000 0.257 530 N C 0.583 176.057 175.510 -0.060 0.000 1.396 530 N CA 1.164 54.155 53.050 -0.100 0.000 0.823 530 N CB 0.173 38.609 38.487 -0.085 0.000 1.162 530 N HN 1.875 nan 8.380 nan 0.000 0.503 531 G N 0.902 109.677 108.800 -0.042 0.000 2.147 531 G HA2 -0.113 3.847 3.960 0.000 0.000 0.244 531 G HA3 -0.113 3.847 3.960 0.000 0.000 0.244 531 G C 0.895 175.791 174.900 -0.006 0.000 1.005 531 G CA 0.402 45.491 45.100 -0.019 0.000 0.713 531 G HN 1.485 nan 8.290 nan 0.000 0.515 532 G N -1.731 107.073 108.800 0.008 0.000 2.259 532 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 532 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 532 G C 0.356 175.299 174.900 0.072 0.000 1.001 532 G CA 0.160 45.295 45.100 0.060 0.000 0.627 532 G HN 1.281 nan 8.290 nan 0.000 0.501 533 L N 1.807 123.019 121.223 -0.019 0.000 2.260 533 L HA 0.605 4.945 4.340 0.000 0.000 0.289 533 L C 1.321 178.102 176.870 -0.148 0.000 1.057 533 L CA 0.290 55.090 54.840 -0.067 0.000 0.811 533 L CB 1.534 43.534 42.059 -0.098 0.000 1.184 533 L HN 0.194 nan 8.230 nan 0.000 0.429 534 G N 1.884 110.618 108.800 -0.110 0.000 3.805 534 G HA2 0.478 4.438 3.960 0.000 0.000 0.290 534 G HA3 0.478 4.438 3.960 0.000 0.000 0.290 534 G C 0.524 175.354 174.900 -0.116 0.000 1.077 534 G CA 0.100 45.057 45.100 -0.238 0.000 0.852 534 G HN 0.894 nan 8.290 nan 0.000 0.531 535 G N -0.298 108.401 108.800 -0.169 0.000 2.862 535 G HA2 -0.177 3.784 3.960 0.000 0.000 0.686 535 G HA3 -0.177 3.784 3.960 0.000 0.000 0.686 535 G C -0.439 174.433 174.900 -0.047 0.000 1.134 535 G CA -0.982 44.059 45.100 -0.099 0.000 0.791 535 G HN 0.346 nan 8.290 nan 0.000 0.592 536 Y N 0.707 121.061 120.300 0.091 0.000 2.425 536 Y HA 0.354 4.904 4.550 0.000 0.000 0.331 536 Y C 1.828 177.832 175.900 0.173 0.000 1.157 536 Y CA 1.270 59.439 58.100 0.115 0.000 1.372 536 Y CB 1.361 39.889 38.460 0.114 0.000 1.253 536 Y HN 1.971 nan 8.280 nan 0.000 0.536 537 G N 2.042 111.036 108.800 0.323 0.000 2.187 537 G HA2 -0.351 3.609 3.960 0.000 0.000 0.261 537 G HA3 -0.351 3.609 3.960 0.000 0.000 0.261 537 G C -0.166 175.017 174.900 0.473 0.000 1.000 537 G CA 0.272 45.604 45.100 0.387 0.000 0.718 537 G HN 0.718 nan 8.290 nan 0.000 0.519 538 D N 0.316 120.894 120.400 0.297 0.000 2.357 538 D HA 0.323 4.963 4.640 0.000 0.000 0.265 538 D C 0.671 177.138 176.300 0.280 0.000 1.334 538 D CA 0.054 54.209 54.000 0.258 0.000 0.984 538 D CB -0.341 40.567 40.800 0.180 0.000 1.077 538 D HN 0.337 nan 8.370 nan 0.000 0.514 539 I N 6.450 127.246 120.570 0.376 0.000 2.750 539 I HA 0.228 4.399 4.170 0.000 0.000 0.279 539 I C -2.205 174.109 176.117 0.329 0.000 1.206 539 I CA -1.674 59.828 61.300 0.337 0.000 1.101 539 I CB 1.378 39.572 38.000 0.323 0.000 1.431 539 I HN 0.172 nan 8.210 nan 0.000 0.551 540 P HA 0.395 nan 4.420 nan 0.000 0.287 540 P C -0.693 176.711 177.300 0.173 0.000 1.270 540 P CA -0.458 62.755 63.100 0.189 0.000 0.844 540 P CB 1.842 33.627 31.700 0.141 0.000 1.068 541 A N 2.567 125.476 122.820 0.148 0.000 2.301 541 A HA 0.282 4.603 4.320 0.000 0.000 0.298 541 A C 1.180 178.786 177.584 0.037 0.000 1.185 541 A CA -0.614 51.492 52.037 0.116 0.000 0.830 541 A CB -0.168 18.912 19.000 0.133 0.000 1.112 541 A HN 0.690 nan 8.150 nan 0.000 0.508 542 N N 2.365 121.058 118.700 -0.012 0.000 2.280 542 N HA 0.046 4.786 4.740 0.000 0.000 0.192 542 N C 0.206 175.621 175.510 -0.159 0.000 1.109 542 N CA 0.159 53.178 53.050 -0.052 0.000 0.855 542 N CB 0.542 39.018 38.487 -0.019 0.000 0.974 542 N HN 0.656 nan 8.380 nan 0.000 0.482 543 R N -0.433 119.878 120.500 -0.314 0.000 2.836 543 R HA 0.714 5.055 4.340 0.000 0.000 0.269 543 R C -1.437 174.666 176.300 -0.329 0.000 1.010 543 R CA -0.815 54.983 56.100 -0.504 0.000 0.930 543 R CB 2.262 31.843 30.300 -1.199 0.000 1.218 543 R HN 0.105 nan 8.270 nan 0.000 0.473 544 A N 1.090 123.837 122.820 -0.121 0.000 2.343 544 A HA 0.297 4.617 4.320 0.000 0.000 0.308 544 A C -1.398 176.358 177.584 0.287 0.000 1.092 544 A CA -0.591 51.501 52.037 0.093 0.000 0.751 544 A CB 1.372 20.395 19.000 0.038 0.000 1.203 544 A HN 0.598 nan 8.150 nan 0.000 0.452 545 D N 2.902 123.531 120.400 0.381 0.000 2.443 545 D HA 0.352 4.993 4.640 0.000 0.000 0.221 545 D C -0.965 175.394 176.300 0.100 0.000 1.097 545 D CA -0.014 54.185 54.000 0.332 0.000 0.865 545 D CB 1.173 42.201 40.800 0.380 0.000 1.034 545 D HN 0.110 nan 8.370 nan 0.000 0.511 546 V N 6.017 125.969 119.914 0.064 0.000 2.270 546 V HA 0.197 4.317 4.120 0.000 0.000 0.263 546 V C 0.600 176.649 176.094 -0.075 0.000 1.066 546 V CA -0.705 61.543 62.300 -0.087 0.000 0.857 546 V CB 0.130 31.907 31.823 -0.077 0.000 1.099 546 V HN 0.525 nan 8.190 nan 0.000 0.476 547 N N 4.755 123.359 118.700 -0.159 0.000 2.678 547 N HA 0.189 4.930 4.740 0.000 0.000 0.231 547 N C 1.058 176.535 175.510 -0.055 0.000 1.038 547 N CA -0.606 52.410 53.050 -0.057 0.000 0.932 547 N CB 0.584 39.093 38.487 0.038 0.000 1.176 547 N HN 0.479 nan 8.380 nan 0.000 0.511 548 I N 2.936 123.488 120.570 -0.031 0.000 2.208 548 I HA -0.221 3.949 4.170 0.000 0.000 0.245 548 I C 2.166 178.353 176.117 0.117 0.000 1.097 548 I CA 1.282 62.604 61.300 0.036 0.000 1.363 548 I CB -0.956 37.052 38.000 0.013 0.000 1.051 548 I HN 0.575 nan 8.210 nan 0.000 0.413 549 A N -0.094 122.770 122.820 0.074 0.000 1.969 549 A HA -0.038 4.282 4.320 0.000 0.000 0.218 549 A C 2.375 180.010 177.584 0.085 0.000 1.169 549 A CA 1.529 53.609 52.037 0.072 0.000 0.635 549 A CB -1.114 17.916 19.000 0.050 0.000 0.810 549 A HN 0.450 nan 8.150 nan 0.000 0.445 550 G N -1.962 106.903 108.800 0.108 0.000 2.494 550 G HA2 -0.024 3.936 3.960 0.000 0.000 0.216 550 G HA3 -0.024 3.936 3.960 0.000 0.000 0.216 550 G C 1.367 176.348 174.900 0.136 0.000 1.140 550 G CA 0.683 45.860 45.100 0.129 0.000 0.801 550 G HN 0.456 nan 8.290 nan 0.000 0.536 551 F N 2.155 122.073 119.950 -0.054 0.000 2.046 551 F HA -0.164 4.363 4.527 0.000 0.000 0.297 551 F C 2.529 178.291 175.800 -0.063 0.000 1.123 551 F CA 1.921 59.861 58.000 -0.100 0.000 1.199 551 F CB -0.070 38.842 39.000 -0.147 0.000 0.972 551 F HN 0.181 nan 8.300 nan 0.000 0.474 552 I N -0.251 120.327 120.570 0.013 0.000 2.567 552 I HA -0.245 3.925 4.170 0.000 0.000 0.257 552 I C 1.632 177.716 176.117 -0.055 0.000 1.184 552 I CA 1.537 62.798 61.300 -0.065 0.000 1.451 552 I CB -1.040 36.974 38.000 0.024 0.000 1.089 552 I HN 0.275 nan 8.210 nan 0.000 0.441 553 Q N 1.066 120.859 119.800 -0.011 0.000 2.431 553 Q HA 0.068 4.408 4.340 0.000 0.000 0.210 553 Q C 0.122 176.115 176.000 -0.012 0.000 0.958 553 Q CA 0.261 56.064 55.803 0.000 0.000 0.957 553 Q CB -0.214 28.544 28.738 0.034 0.000 1.007 553 Q HN 0.665 nan 8.270 nan 0.000 0.511 554 D N 0.000 120.352 120.400 -0.080 0.000 6.856 554 D HA 0.000 4.640 4.640 0.000 0.000 0.175 554 D CA 0.000 53.955 54.000 -0.075 0.000 0.868 554 D CB 0.000 40.842 40.800 0.071 0.000 0.688 554 D HN 0.000 nan 8.370 nan 0.000 0.683