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 1qgn_1_A DATA FIRST_RESID 48 DATA SEQUENCE MKYASFLNSD GSVAIHAGER LGRGIVTDAI TTPVVNTSAY FFNKTSELID DATA SEQUENCE FKEKRRASFE YGRYGNPTTV VLEEKISALE GAESTLLMAS GMCASTVMLL DATA SEQUENCE ALVPAGGHIV TTTDCYRKTR IFIETILPKM GITATVIDPA DVGALELALN DATA SEQUENCE QKKVNLFFTE SPTNPFLRCV DIELVSKLCH EKGALVCIDG TFATPLNQKA DATA SEQUENCE LALGADLVLH SATKFLGGHN DVLAGCISGP LKLVSEIRNL HHILGGALNP DATA SEQUENCE NAAYLIIRGM KTLHLRVQQQ NSTALRMAEI LEAHPKVRHV YYPGLQSHPE DATA SEQUENCE HHIAKKQMTG FGGAVSFEVD GDLLTTAKFV DALKIPYIAP SFGGCESIVD DATA SEQUENCE QPAIMSYWDL SQSDRAKYGI MDNLVRFSFG VEDFDDLKAD ILQALDSI 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 48 M HA 0.000 nan 4.480 nan 0.000 0.227 48 M C 0.000 176.305 176.300 0.009 0.000 1.140 48 M CA 0.000 55.303 55.300 0.005 0.000 0.988 48 M CB 0.000 nan 32.600 nan 0.000 1.302 49 K N -0.540 119.862 120.400 0.003 0.000 2.509 49 K HA 0.820 5.139 4.320 -0.001 0.000 0.266 49 K C -0.001 176.614 176.600 0.026 0.000 0.987 49 K CA 0.041 56.338 56.287 0.016 0.000 0.868 49 K CB 0.645 33.141 32.500 -0.007 0.000 1.421 49 K HN 2.118 nan 8.250 nan 0.000 0.444 50 Y N 1.188 121.435 120.300 -0.088 0.000 2.026 50 Y HA 0.199 4.748 4.550 -0.001 0.000 0.253 50 Y C 1.079 176.876 175.900 -0.171 0.000 1.098 50 Y CA 2.555 60.591 58.100 -0.106 0.000 1.074 50 Y CB -0.198 38.196 38.460 -0.110 0.000 0.971 50 Y HN 0.880 nan 8.280 nan 0.000 0.482 51 A N -0.894 121.716 122.820 -0.350 0.000 2.337 51 A HA 0.473 4.792 4.320 -0.001 0.000 0.329 51 A C 0.950 178.239 177.584 -0.491 0.000 1.146 51 A CA 0.028 51.651 52.037 -0.690 0.000 0.800 51 A CB 0.770 18.902 19.000 -1.446 0.000 1.220 51 A HN 0.521 nan 8.150 nan 0.000 0.472 52 S N 0.662 116.157 115.700 -0.342 0.000 2.489 52 S HA -0.073 4.396 4.470 -0.001 0.000 0.228 52 S C 0.941 175.495 174.600 -0.076 0.000 0.995 52 S CA 1.320 59.440 58.200 -0.132 0.000 0.934 52 S CB -0.642 62.547 63.200 -0.018 0.000 0.771 52 S HN 1.153 nan 8.310 nan 0.000 0.522 53 F N 0.554 120.483 119.950 -0.035 0.000 2.693 53 F HA 0.587 5.113 4.527 -0.001 0.000 0.303 53 F C 0.010 175.797 175.800 -0.021 0.000 1.097 53 F CA -1.023 56.958 58.000 -0.032 0.000 1.330 53 F CB -0.245 38.727 39.000 -0.048 0.000 1.067 53 F HN -0.005 nan 8.300 nan 0.000 0.565 54 L N 2.285 123.320 121.223 -0.313 0.000 2.353 54 L HA 0.409 4.748 4.340 -0.001 0.000 0.270 54 L C 0.045 176.859 176.870 -0.093 0.000 1.003 54 L CA -0.287 54.453 54.840 -0.166 0.000 0.862 54 L CB 1.043 42.958 42.059 -0.239 0.000 1.221 54 L HN 0.111 nan 8.230 nan 0.000 0.430 55 N N 0.460 119.140 118.700 -0.033 0.000 2.205 55 N HA 0.030 4.769 4.740 -0.001 0.000 0.201 55 N C 0.275 175.776 175.510 -0.016 0.000 1.128 55 N CA 0.061 53.097 53.050 -0.023 0.000 0.867 55 N CB 1.382 39.865 38.487 -0.006 0.000 0.996 55 N HN 0.444 nan 8.380 nan 0.000 0.503 56 S N 0.151 115.842 115.700 -0.015 0.000 2.503 56 S HA 0.254 4.723 4.470 -0.001 0.000 0.301 56 S C 0.427 175.003 174.600 -0.041 0.000 1.087 56 S CA -0.534 57.657 58.200 -0.016 0.000 1.042 56 S CB 1.719 64.920 63.200 0.001 0.000 1.043 56 S HN -0.145 nan 8.310 nan 0.000 0.489 57 D N 3.745 124.120 120.400 -0.043 0.000 2.190 57 D HA -0.034 4.606 4.640 -0.001 0.000 0.200 57 D C 1.919 178.140 176.300 -0.132 0.000 0.992 57 D CA 1.754 55.714 54.000 -0.065 0.000 0.854 57 D CB -0.556 40.218 40.800 -0.043 0.000 0.936 57 D HN 0.761 nan 8.370 nan 0.000 0.462 58 G N -0.103 108.592 108.800 -0.174 0.000 2.404 58 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.215 58 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.215 58 G C 1.861 176.498 174.900 -0.438 0.000 1.174 58 G CA 0.920 45.692 45.100 -0.547 0.000 0.780 58 G HN 0.237 nan 8.290 nan 0.000 0.537 59 S N -0.187 115.414 115.700 -0.164 0.000 2.399 59 S HA -0.072 4.397 4.470 -0.001 0.000 0.231 59 S C 2.449 177.060 174.600 0.018 0.000 1.022 59 S CA 0.999 59.194 58.200 -0.009 0.000 0.983 59 S CB -0.087 63.139 63.200 0.043 0.000 0.803 59 S HN 0.176 nan 8.310 nan 0.000 0.480 60 V N 1.716 121.595 119.914 -0.058 0.000 2.346 60 V HA -0.089 4.031 4.120 -0.001 0.000 0.244 60 V C 2.613 178.630 176.094 -0.129 0.000 1.037 60 V CA 1.480 63.737 62.300 -0.071 0.000 1.029 60 V CB -1.121 30.656 31.823 -0.076 0.000 0.663 60 V HN 0.514 nan 8.190 nan 0.000 0.454 61 A N -0.302 122.426 122.820 -0.153 0.000 2.032 61 A HA -0.202 4.117 4.320 -0.001 0.000 0.221 61 A C 2.140 179.627 177.584 -0.163 0.000 1.165 61 A CA 1.982 53.925 52.037 -0.156 0.000 0.645 61 A CB -0.490 18.419 19.000 -0.152 0.000 0.807 61 A HN 0.544 nan 8.150 nan 0.000 0.453 62 I N -2.304 118.164 120.570 -0.171 0.000 2.260 62 I HA -0.107 4.062 4.170 -0.001 0.000 0.237 62 I C 2.152 178.099 176.117 -0.283 0.000 1.075 62 I CA 1.255 62.424 61.300 -0.219 0.000 1.376 62 I CB -0.391 37.471 38.000 -0.230 0.000 1.107 62 I HN 0.359 nan 8.210 nan 0.000 0.420 63 H N 0.606 119.635 119.070 -0.068 0.000 2.563 63 H HA 0.323 4.878 4.556 -0.001 0.000 0.264 63 H C 0.913 176.098 175.328 -0.237 0.000 0.957 63 H CA 0.181 56.212 56.048 -0.029 0.000 1.173 63 H CB -0.015 29.827 29.762 0.133 0.000 1.420 63 H HN 0.228 nan 8.280 nan 0.000 0.551 64 A N 0.864 123.457 122.820 -0.379 0.000 2.548 64 A HA 0.367 4.687 4.320 -0.001 0.000 0.247 64 A C 1.626 178.763 177.584 -0.745 0.000 1.067 64 A CA 0.811 52.229 52.037 -1.032 0.000 0.757 64 A CB -0.767 17.875 19.000 -0.597 0.000 0.996 64 A HN 0.695 nan 8.150 nan 0.000 0.504 65 G N 1.835 110.078 108.800 -0.929 0.000 2.179 65 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.260 65 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.260 65 G C 0.338 175.227 174.900 -0.018 0.000 0.977 65 G CA 0.939 45.902 45.100 -0.229 0.000 0.641 65 G HN 0.815 nan 8.290 nan 0.000 0.533 66 E N -1.731 118.495 120.200 0.043 0.000 3.454 66 E HA 0.186 4.535 4.350 -0.001 0.000 0.208 66 E C 2.023 178.771 176.600 0.246 0.000 1.153 66 E CA -0.111 56.365 56.400 0.127 0.000 1.553 66 E CB -0.080 29.653 29.700 0.055 0.000 1.423 66 E HN 0.080 nan 8.360 nan 0.000 0.662 67 R N 1.773 122.486 120.500 0.355 0.000 2.134 67 R HA -0.115 4.224 4.340 -0.001 0.000 0.248 67 R C 1.849 178.329 176.300 0.301 0.000 1.143 67 R CA 1.632 57.972 56.100 0.400 0.000 0.957 67 R CB -0.574 30.042 30.300 0.527 0.000 0.867 67 R HN 0.186 nan 8.270 nan 0.000 0.441 68 L N -1.331 120.088 121.223 0.327 0.000 2.592 68 L HA 0.308 4.647 4.340 -0.001 0.000 0.227 68 L C 0.656 177.598 176.870 0.121 0.000 1.127 68 L CA 0.179 55.104 54.840 0.142 0.000 0.884 68 L CB 0.074 42.086 42.059 -0.079 0.000 1.065 68 L HN 0.435 nan 8.230 nan 0.000 0.457 69 G N -0.439 108.458 108.800 0.163 0.000 2.337 69 G HA2 0.067 4.026 3.960 -0.001 0.000 0.310 69 G HA3 0.067 4.026 3.960 -0.001 0.000 0.310 69 G C -0.455 174.519 174.900 0.123 0.000 1.534 69 G CA -0.710 44.458 45.100 0.113 0.000 0.982 69 G HN -0.079 nan 8.290 nan 0.000 0.672 70 R N -0.581 119.972 120.500 0.088 0.000 2.412 70 R HA 0.438 4.777 4.340 -0.001 0.000 0.212 70 R C 1.900 178.240 176.300 0.066 0.000 0.878 70 R CA 1.456 57.606 56.100 0.082 0.000 1.022 70 R CB 0.560 30.905 30.300 0.076 0.000 1.265 70 R HN 1.975 nan 8.270 nan 0.000 0.620 71 G N 0.773 109.600 108.800 0.045 0.000 2.399 71 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.216 71 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.216 71 G C -0.101 174.806 174.900 0.012 0.000 1.096 71 G CA -0.040 45.071 45.100 0.019 0.000 0.650 71 G HN 0.203 nan 8.290 nan 0.000 0.512 72 I N 3.578 124.170 120.570 0.037 0.000 2.316 72 I HA 0.474 4.643 4.170 -0.001 0.000 0.286 72 I C 0.903 177.039 176.117 0.032 0.000 1.107 72 I CA -0.487 60.834 61.300 0.035 0.000 1.219 72 I CB 0.312 38.347 38.000 0.057 0.000 1.455 72 I HN 0.070 nan 8.210 nan 0.000 0.498 73 V N 7.675 127.602 119.914 0.021 0.000 2.644 73 V HA 0.127 4.247 4.120 -0.001 0.000 0.305 73 V C 0.625 176.734 176.094 0.025 0.000 1.053 73 V CA 0.489 62.803 62.300 0.023 0.000 1.186 73 V CB -0.030 31.802 31.823 0.014 0.000 0.895 73 V HN 0.869 nan 8.190 nan 0.000 0.490 74 T N 1.078 115.650 114.554 0.030 0.000 2.802 74 T HA 0.392 4.742 4.350 -0.001 0.000 0.311 74 T C -0.339 174.380 174.700 0.031 0.000 1.405 74 T CA -0.426 61.691 62.100 0.028 0.000 1.016 74 T CB 1.895 70.781 68.868 0.030 0.000 1.352 74 T HN 0.686 nan 8.240 nan 0.000 0.498 75 D N -0.641 119.775 120.400 0.027 0.000 2.462 75 D HA 0.416 5.055 4.640 -0.001 0.000 0.221 75 D C 0.613 176.931 176.300 0.030 0.000 1.173 75 D CA -0.434 53.583 54.000 0.027 0.000 0.831 75 D CB -0.084 40.728 40.800 0.021 0.000 1.001 75 D HN 0.779 nan 8.370 nan 0.000 0.499 76 A N 0.213 123.053 122.820 0.032 0.000 2.271 76 A HA 0.532 4.851 4.320 -0.001 0.000 0.288 76 A C 1.172 178.784 177.584 0.046 0.000 1.094 76 A CA -0.623 51.434 52.037 0.034 0.000 0.828 76 A CB 0.566 19.583 19.000 0.028 0.000 1.091 76 A HN 0.114 nan 8.150 nan 0.000 0.493 77 I N -0.112 120.487 120.570 0.048 0.000 2.480 77 I HA -0.045 4.124 4.170 -0.001 0.000 0.251 77 I C 1.547 177.700 176.117 0.061 0.000 1.124 77 I CA 1.447 62.782 61.300 0.057 0.000 1.444 77 I CB -0.072 37.959 38.000 0.052 0.000 1.098 77 I HN 0.827 nan 8.210 nan 0.000 0.428 78 T N -2.366 112.229 114.554 0.068 0.000 2.912 78 T HA 0.278 4.628 4.350 -0.001 0.000 0.280 78 T C 0.188 174.953 174.700 0.109 0.000 0.989 78 T CA -0.583 61.578 62.100 0.101 0.000 0.995 78 T CB 1.396 70.358 68.868 0.156 0.000 1.077 78 T HN -0.148 nan 8.240 nan 0.000 0.531 79 T N 3.699 118.349 114.554 0.160 0.000 2.832 79 T HA 0.447 4.796 4.350 -0.001 0.000 0.296 79 T C -2.339 172.424 174.700 0.105 0.000 0.968 79 T CA -0.632 61.550 62.100 0.137 0.000 1.107 79 T CB 0.520 69.478 68.868 0.150 0.000 0.916 79 T HN 0.531 nan 8.240 nan 0.000 0.517 80 P HA 0.268 nan 4.420 nan 0.000 0.280 80 P C -0.845 176.426 177.300 -0.048 0.000 1.244 80 P CA -0.539 62.540 63.100 -0.034 0.000 0.784 80 P CB 0.465 32.158 31.700 -0.012 0.000 0.913 81 V N 4.084 123.914 119.914 -0.140 0.000 2.427 81 V HA 0.078 4.197 4.120 -0.001 0.000 0.268 81 V C 0.471 176.525 176.094 -0.067 0.000 1.046 81 V CA -0.311 61.920 62.300 -0.114 0.000 0.970 81 V CB 0.931 32.633 31.823 -0.202 0.000 1.001 81 V HN 0.254 nan 8.190 nan 0.000 0.476 82 V N 5.722 125.619 119.914 -0.029 0.000 2.288 82 V HA 0.253 4.373 4.120 -0.001 0.000 0.266 82 V C 0.557 176.624 176.094 -0.044 0.000 1.048 82 V CA -0.517 61.774 62.300 -0.015 0.000 0.842 82 V CB 0.640 32.490 31.823 0.045 0.000 1.064 82 V HN 0.814 nan 8.190 nan 0.000 0.472 83 N N 3.536 122.198 118.700 -0.064 0.000 2.807 83 N HA 0.179 4.918 4.740 -0.001 0.000 0.259 83 N C -0.049 175.394 175.510 -0.111 0.000 1.149 83 N CA 0.184 53.183 53.050 -0.084 0.000 1.042 83 N CB 1.174 39.616 38.487 -0.075 0.000 1.367 83 N HN 0.648 nan 8.380 nan 0.000 0.516 84 T N -1.201 113.254 114.554 -0.165 0.000 2.909 84 T HA 0.282 4.631 4.350 -0.001 0.000 0.299 84 T C 0.903 175.405 174.700 -0.330 0.000 1.073 84 T CA -0.585 61.365 62.100 -0.249 0.000 0.999 84 T CB 0.987 69.641 68.868 -0.356 0.000 1.098 84 T HN 0.253 nan 8.240 nan 0.000 0.477 85 S N 1.712 117.230 115.700 -0.304 0.000 2.511 85 S HA 0.661 5.130 4.470 -0.001 0.000 0.214 85 S C 0.562 174.938 174.600 -0.373 0.000 0.997 85 S CA 0.120 58.120 58.200 -0.334 0.000 0.908 85 S CB 0.261 63.355 63.200 -0.177 0.000 0.803 85 S HN 1.118 nan 8.310 nan 0.000 0.504 86 A N 0.291 122.887 122.820 -0.372 0.000 2.606 86 A HA 0.739 5.058 4.320 -0.001 0.000 0.293 86 A C -2.006 175.287 177.584 -0.485 0.000 1.082 86 A CA -0.852 51.052 52.037 -0.222 0.000 0.685 86 A CB 0.806 19.868 19.000 0.103 0.000 1.284 86 A HN 0.299 nan 8.150 nan 0.000 0.408 87 Y N 0.209 120.541 120.300 0.054 0.000 2.393 87 Y HA 0.605 5.154 4.550 -0.001 0.000 0.341 87 Y C 0.015 175.841 175.900 -0.123 0.000 0.988 87 Y CA -0.685 57.350 58.100 -0.107 0.000 1.078 87 Y CB 1.544 39.858 38.460 -0.242 0.000 1.203 87 Y HN 0.730 nan 8.280 nan 0.000 0.453 88 F N 0.284 120.189 119.950 -0.075 0.000 2.408 88 F HA 0.875 5.402 4.527 -0.000 0.000 0.325 88 F C -1.520 174.111 175.800 -0.283 0.000 1.082 88 F CA -1.794 56.184 58.000 -0.038 0.000 1.032 88 F CB 0.747 39.763 39.000 0.026 0.000 1.259 88 F HN 0.159 nan 8.300 nan 0.000 0.503 89 F N 0.772 120.895 119.950 0.288 0.000 2.522 89 F HA 0.423 4.949 4.527 -0.002 0.000 0.324 89 F C 1.107 177.084 175.800 0.295 0.000 1.077 89 F CA -0.975 57.118 58.000 0.155 0.000 0.944 89 F CB 1.443 40.496 39.000 0.087 0.000 1.175 89 F HN 0.482 nan 8.300 nan 0.000 0.468 90 N N 1.249 120.164 118.700 0.358 0.000 2.216 90 N HA -0.063 4.676 4.740 -0.001 0.000 0.183 90 N C -0.415 175.217 175.510 0.203 0.000 1.017 90 N CA 1.003 54.218 53.050 0.276 0.000 0.861 90 N CB 0.117 38.718 38.487 0.191 0.000 0.986 90 N HN 0.605 nan 8.380 nan 0.000 0.428 91 K N -1.907 118.613 120.400 0.200 0.000 2.562 91 K HA 0.355 4.675 4.320 -0.001 0.000 0.267 91 K C 0.100 176.771 176.600 0.117 0.000 0.938 91 K CA -0.586 55.781 56.287 0.134 0.000 0.840 91 K CB 0.886 33.444 32.500 0.096 0.000 1.390 91 K HN -0.360 nan 8.250 nan 0.000 0.428 92 T N 0.162 114.758 114.554 0.070 0.000 2.714 92 T HA -0.304 4.045 4.350 -0.001 0.000 0.268 92 T C 1.897 176.614 174.700 0.029 0.000 1.036 92 T CA 2.416 64.532 62.100 0.026 0.000 1.148 92 T CB -0.356 68.520 68.868 0.013 0.000 0.856 92 T HN 0.764 nan 8.240 nan 0.000 0.462 93 S N 1.719 117.448 115.700 0.049 0.000 2.359 93 S HA -0.241 4.228 4.470 -0.001 0.000 0.223 93 S C 1.945 176.590 174.600 0.075 0.000 1.039 93 S CA 1.742 59.972 58.200 0.051 0.000 1.042 93 S CB -0.438 62.793 63.200 0.052 0.000 0.915 93 S HN 0.672 nan 8.310 nan 0.000 0.439 94 E N 0.529 120.800 120.200 0.117 0.000 2.204 94 E HA -0.070 4.279 4.350 -0.001 0.000 0.194 94 E C 2.072 178.816 176.600 0.240 0.000 0.989 94 E CA 1.034 57.543 56.400 0.180 0.000 0.824 94 E CB -0.318 29.510 29.700 0.214 0.000 0.756 94 E HN 0.524 nan 8.360 nan 0.000 0.477 95 L N 0.992 122.279 121.223 0.107 0.000 2.093 95 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 95 L C 1.955 178.824 176.870 -0.001 0.000 1.085 95 L CA 1.486 56.215 54.840 -0.185 0.000 0.755 95 L CB -0.138 41.642 42.059 -0.466 0.000 0.904 95 L HN 0.062 nan 8.230 nan 0.000 0.435 96 I N -0.526 120.049 120.570 0.008 0.000 2.252 96 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 96 I C 2.097 178.230 176.117 0.027 0.000 1.102 96 I CA 1.081 62.381 61.300 0.000 0.000 1.385 96 I CB -0.540 37.457 38.000 -0.005 0.000 1.064 96 I HN 0.251 nan 8.210 nan 0.000 0.414 97 D N 0.958 121.403 120.400 0.076 0.000 2.127 97 D HA -0.275 4.364 4.640 -0.001 0.000 0.190 97 D C 1.936 178.298 176.300 0.103 0.000 1.000 97 D CA 1.616 55.666 54.000 0.084 0.000 0.839 97 D CB -0.553 40.315 40.800 0.114 0.000 0.955 97 D HN 0.302 nan 8.370 nan 0.000 0.446 98 F N 1.798 121.785 119.950 0.063 0.000 2.120 98 F HA -0.209 4.317 4.527 -0.001 0.000 0.300 98 F C 1.844 177.670 175.800 0.043 0.000 1.095 98 F CA 1.393 59.446 58.000 0.087 0.000 1.249 98 F CB -0.038 39.106 39.000 0.240 0.000 0.995 98 F HN -0.208 nan 8.300 nan 0.000 0.480 99 K N 0.745 120.928 120.400 -0.362 0.000 2.283 99 K HA -0.081 4.238 4.320 -0.001 0.000 0.202 99 K C 1.050 177.474 176.600 -0.292 0.000 1.048 99 K CA 1.165 57.175 56.287 -0.461 0.000 0.948 99 K CB -0.384 31.992 32.500 -0.206 0.000 0.742 99 K HN 0.554 nan 8.250 nan 0.000 0.458 100 E N 0.710 120.805 120.200 -0.175 0.000 2.496 100 E HA 0.056 4.405 4.350 -0.001 0.000 0.202 100 E C -0.565 175.978 176.600 -0.094 0.000 1.021 100 E CA -0.250 56.083 56.400 -0.110 0.000 1.015 100 E CB 0.333 29.998 29.700 -0.059 0.000 1.102 100 E HN -0.084 nan 8.360 nan 0.000 0.452 101 K N 0.467 120.783 120.400 -0.141 0.000 3.016 101 K HA -0.228 4.091 4.320 -0.001 0.000 0.262 101 K C 0.665 177.254 176.600 -0.019 0.000 1.043 101 K CA 0.464 56.701 56.287 -0.083 0.000 0.761 101 K CB -1.322 31.136 32.500 -0.070 0.000 1.230 101 K HN 0.155 nan 8.250 nan 0.000 0.485 102 R N -0.528 119.976 120.500 0.007 0.000 2.365 102 R HA 0.184 4.524 4.340 -0.001 0.000 0.223 102 R C 0.557 176.895 176.300 0.064 0.000 0.899 102 R CA 0.007 56.125 56.100 0.029 0.000 1.059 102 R CB 0.541 30.857 30.300 0.026 0.000 1.086 102 R HN 0.217 nan 8.270 nan 0.000 0.522 103 R N -0.291 120.279 120.500 0.117 0.000 2.739 103 R HA 0.553 4.893 4.340 -0.001 0.000 0.271 103 R C -1.961 174.476 176.300 0.228 0.000 1.010 103 R CA -0.527 55.665 56.100 0.153 0.000 0.897 103 R CB 1.922 32.344 30.300 0.205 0.000 1.236 103 R HN 0.013 nan 8.270 nan 0.000 0.466 104 A N 1.216 124.099 122.820 0.106 0.000 2.337 104 A HA 0.724 5.044 4.320 -0.001 0.000 0.329 104 A C -1.002 176.477 177.584 -0.176 0.000 1.146 104 A CA -0.364 51.700 52.037 0.045 0.000 0.800 104 A CB 1.669 20.620 19.000 -0.082 0.000 1.220 104 A HN 0.672 nan 8.150 nan 0.000 0.472 105 S N 0.470 115.993 115.700 -0.294 0.000 2.586 105 S HA 0.528 4.998 4.470 -0.001 0.000 0.277 105 S C -0.739 173.533 174.600 -0.547 0.000 1.131 105 S CA -0.453 57.330 58.200 -0.696 0.000 0.848 105 S CB 0.228 62.794 63.200 -1.057 0.000 1.091 105 S HN 0.537 nan 8.310 nan 0.000 0.453 106 F N 1.962 121.613 119.950 -0.500 0.000 2.569 106 F HA 0.360 4.886 4.527 -0.002 0.000 0.295 106 F C 2.053 177.852 175.800 -0.001 0.000 1.115 106 F CA 1.049 58.862 58.000 -0.312 0.000 1.450 106 F CB -0.299 38.259 39.000 -0.738 0.000 1.107 106 F HN 0.955 nan 8.300 nan 0.000 0.563 107 E N -0.994 119.258 120.200 0.087 0.000 4.153 107 E HA -0.393 3.957 4.350 -0.001 0.000 0.193 107 E C -0.313 176.650 176.600 0.605 0.000 1.249 107 E CA 1.869 58.487 56.400 0.363 0.000 2.292 107 E CB -1.267 28.740 29.700 0.512 0.000 1.844 107 E HN 0.287 nan 8.360 nan 0.000 0.356 108 Y N -0.047 120.470 120.300 0.362 0.000 2.524 108 Y HA 0.537 5.086 4.550 -0.002 0.000 0.344 108 Y C 0.996 176.899 175.900 0.005 0.000 1.012 108 Y CA 0.109 58.248 58.100 0.065 0.000 1.068 108 Y CB 1.815 40.105 38.460 -0.283 0.000 1.249 108 Y HN 0.179 nan 8.280 nan 0.000 0.468 109 G N 3.099 111.454 108.800 -0.742 0.000 2.462 109 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.220 109 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.220 109 G C 1.444 176.016 174.900 -0.547 0.000 1.121 109 G CA 0.498 45.267 45.100 -0.552 0.000 0.758 109 G HN 0.651 nan 8.290 nan 0.000 0.559 110 R N -0.909 119.100 120.500 -0.818 0.000 2.280 110 R HA 0.014 4.353 4.340 -0.001 0.000 0.207 110 R C 0.900 177.012 176.300 -0.313 0.000 1.043 110 R CA 0.503 56.307 56.100 -0.495 0.000 1.006 110 R CB -0.009 30.050 30.300 -0.401 0.000 0.885 110 R HN 0.508 nan 8.270 nan 0.000 0.467 111 Y N -1.609 118.585 120.300 -0.177 0.000 2.467 111 Y HA 0.429 4.979 4.550 -0.001 0.000 0.250 111 Y C 0.914 176.788 175.900 -0.043 0.000 1.155 111 Y CA -0.177 57.730 58.100 -0.321 0.000 1.249 111 Y CB 0.965 39.270 38.460 -0.258 0.000 1.146 111 Y HN 0.041 nan 8.280 nan 0.000 0.524 112 G N 0.244 109.007 108.800 -0.063 0.000 2.352 112 G HA2 0.266 4.226 3.960 -0.001 0.000 0.302 112 G HA3 0.266 4.226 3.960 -0.001 0.000 0.302 112 G C -2.080 172.199 174.900 -1.035 0.000 1.370 112 G CA -0.951 43.854 45.100 -0.493 0.000 0.918 112 G HN 0.086 nan 8.290 nan 0.000 0.610 113 N N 0.113 117.866 118.700 -1.578 0.000 2.710 113 N HA 0.385 5.124 4.740 -0.001 0.000 0.257 113 N C -2.235 172.886 175.510 -0.647 0.000 1.140 113 N CA -0.982 51.506 53.050 -0.937 0.000 0.953 113 N CB 2.835 41.139 38.487 -0.305 0.000 1.664 113 N HN 0.195 nan 8.380 nan 0.000 0.497 114 P HA -0.133 nan 4.420 nan 0.000 0.214 114 P C 1.217 178.559 177.300 0.069 0.000 1.163 114 P CA 1.867 65.072 63.100 0.175 0.000 0.883 114 P CB -0.065 31.763 31.700 0.213 0.000 0.788 115 T N -2.118 112.456 114.554 0.033 0.000 3.098 115 T HA -0.027 4.323 4.350 -0.001 0.000 0.266 115 T C 1.546 176.257 174.700 0.017 0.000 1.145 115 T CA 1.599 63.723 62.100 0.040 0.000 1.092 115 T CB -0.807 68.085 68.868 0.040 0.000 0.908 115 T HN 0.054 nan 8.240 nan 0.000 0.526 116 T N 0.592 115.126 114.554 -0.034 0.000 3.033 116 T HA 0.079 4.428 4.350 -0.001 0.000 0.248 116 T C 2.017 176.704 174.700 -0.021 0.000 1.040 116 T CA 0.979 63.053 62.100 -0.043 0.000 1.133 116 T CB -0.010 68.805 68.868 -0.089 0.000 0.895 116 T HN 0.396 nan 8.240 nan 0.000 0.465 117 V N 0.818 120.732 119.914 0.001 0.000 2.392 117 V HA -0.127 3.992 4.120 -0.001 0.000 0.249 117 V C 2.445 178.566 176.094 0.044 0.000 1.059 117 V CA 1.228 63.566 62.300 0.063 0.000 1.051 117 V CB -1.641 30.287 31.823 0.176 0.000 0.658 117 V HN 0.258 nan 8.190 nan 0.000 0.455 118 V N 0.424 120.362 119.914 0.039 0.000 2.252 118 V HA -0.281 3.838 4.120 -0.001 0.000 0.249 118 V C 2.562 178.643 176.094 -0.022 0.000 1.056 118 V CA 2.621 64.930 62.300 0.016 0.000 1.022 118 V CB -0.761 31.076 31.823 0.022 0.000 0.641 118 V HN 0.589 nan 8.190 nan 0.000 0.445 119 L N -0.169 121.039 121.223 -0.025 0.000 2.191 119 L HA -0.143 4.196 4.340 -0.001 0.000 0.212 119 L C 2.237 179.081 176.870 -0.044 0.000 1.103 119 L CA 1.832 56.643 54.840 -0.048 0.000 0.769 119 L CB -0.714 41.317 42.059 -0.046 0.000 0.908 119 L HN 0.392 nan 8.230 nan 0.000 0.438 120 E N -0.559 119.628 120.200 -0.021 0.000 2.046 120 E HA -0.185 4.164 4.350 -0.001 0.000 0.190 120 E C 1.957 178.548 176.600 -0.015 0.000 0.982 120 E CA 1.341 57.734 56.400 -0.012 0.000 0.800 120 E CB -0.020 29.689 29.700 0.015 0.000 0.756 120 E HN 0.637 nan 8.360 nan 0.000 0.449 121 E N 0.739 120.932 120.200 -0.012 0.000 2.150 121 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 121 E C 2.003 178.553 176.600 -0.083 0.000 0.985 121 E CA 0.622 57.010 56.400 -0.021 0.000 0.814 121 E CB 0.002 29.705 29.700 0.005 0.000 0.752 121 E HN 0.080 nan 8.360 nan 0.000 0.466 122 K N 1.272 121.605 120.400 -0.112 0.000 2.025 122 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 122 K C 2.056 178.580 176.600 -0.126 0.000 1.049 122 K CA 1.008 57.197 56.287 -0.164 0.000 0.933 122 K CB -0.017 32.393 32.500 -0.151 0.000 0.714 122 K HN 0.016 nan 8.250 nan 0.000 0.438 123 I N 0.715 121.231 120.570 -0.091 0.000 2.353 123 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 123 I C 2.211 178.296 176.117 -0.053 0.000 1.119 123 I CA 0.855 62.107 61.300 -0.080 0.000 1.417 123 I CB -0.068 37.889 38.000 -0.070 0.000 1.078 123 I HN 0.130 nan 8.210 nan 0.000 0.421 124 S N 0.484 116.163 115.700 -0.036 0.000 2.400 124 S HA -0.194 4.275 4.470 -0.001 0.000 0.232 124 S C 2.191 176.783 174.600 -0.014 0.000 1.025 124 S CA 1.336 59.529 58.200 -0.012 0.000 0.993 124 S CB -0.296 62.905 63.200 0.002 0.000 0.808 124 S HN 0.549 nan 8.310 nan 0.000 0.478 125 A N 1.419 124.215 122.820 -0.040 0.000 1.855 125 A HA 0.028 4.348 4.320 -0.001 0.000 0.215 125 A C 2.094 179.656 177.584 -0.037 0.000 1.191 125 A CA 1.042 53.057 52.037 -0.037 0.000 0.613 125 A CB -0.790 18.152 19.000 -0.095 0.000 0.829 125 A HN 0.437 nan 8.150 nan 0.000 0.442 126 L N -0.311 120.877 121.223 -0.059 0.000 1.990 126 L HA -0.210 4.129 4.340 -0.001 0.000 0.213 126 L C 2.388 179.242 176.870 -0.026 0.000 1.072 126 L CA 1.605 56.413 54.840 -0.053 0.000 0.755 126 L CB -0.569 41.445 42.059 -0.075 0.000 0.889 126 L HN 0.422 nan 8.230 nan 0.000 0.432 127 E N -0.101 120.092 120.200 -0.012 0.000 2.482 127 E HA -0.025 4.324 4.350 -0.001 0.000 0.196 127 E C 1.385 177.996 176.600 0.018 0.000 1.047 127 E CA 0.769 57.180 56.400 0.018 0.000 0.869 127 E CB 0.009 29.735 29.700 0.044 0.000 0.836 127 E HN 0.566 nan 8.360 nan 0.000 0.520 128 G N 1.671 110.476 108.800 0.009 0.000 2.249 128 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.273 128 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.273 128 G C 0.434 175.346 174.900 0.021 0.000 1.036 128 G CA 0.446 45.554 45.100 0.014 0.000 0.824 128 G HN 0.502 nan 8.290 nan 0.000 0.504 129 A N -0.961 121.872 122.820 0.022 0.000 2.271 129 A HA 0.774 5.093 4.320 -0.001 0.000 0.288 129 A C 1.113 178.712 177.584 0.025 0.000 1.094 129 A CA 0.770 52.823 52.037 0.027 0.000 0.828 129 A CB 0.637 19.654 19.000 0.030 0.000 1.091 129 A HN 0.504 nan 8.150 nan 0.000 0.493 130 E N -0.581 119.635 120.200 0.026 0.000 2.170 130 E HA 0.092 4.441 4.350 -0.001 0.000 0.191 130 E C 0.307 176.923 176.600 0.027 0.000 0.981 130 E CA 0.947 57.362 56.400 0.025 0.000 0.830 130 E CB 0.153 29.866 29.700 0.023 0.000 0.775 130 E HN 0.630 nan 8.360 nan 0.000 0.470 131 S N -1.238 114.477 115.700 0.025 0.000 2.552 131 S HA 0.370 4.840 4.470 -0.001 0.000 0.272 131 S C -1.250 173.362 174.600 0.020 0.000 1.150 131 S CA -0.799 57.417 58.200 0.026 0.000 0.849 131 S CB 1.919 65.135 63.200 0.027 0.000 1.113 131 S HN -0.009 nan 8.310 nan 0.000 0.458 132 T N 2.934 117.498 114.554 0.017 0.000 2.900 132 T HA 0.681 5.030 4.350 -0.001 0.000 0.295 132 T C -1.541 173.157 174.700 -0.003 0.000 1.044 132 T CA -0.455 61.649 62.100 0.007 0.000 0.995 132 T CB 1.422 70.292 68.868 0.003 0.000 1.072 132 T HN 0.663 nan 8.240 nan 0.000 0.473 133 L N 3.180 124.386 121.223 -0.028 0.000 2.349 133 L HA 0.696 5.036 4.340 -0.001 0.000 0.278 133 L C -1.599 175.213 176.870 -0.097 0.000 0.996 133 L CA -0.568 54.233 54.840 -0.066 0.000 0.825 133 L CB 1.041 43.036 42.059 -0.107 0.000 1.243 133 L HN 0.577 nan 8.230 nan 0.000 0.412 134 L N 5.512 126.680 121.223 -0.091 0.000 2.307 134 L HA 0.611 4.950 4.340 -0.001 0.000 0.282 134 L C -0.136 176.656 176.870 -0.131 0.000 1.051 134 L CA 0.105 54.893 54.840 -0.087 0.000 0.804 134 L CB 1.673 43.704 42.059 -0.047 0.000 1.197 134 L HN 0.745 nan 8.230 nan 0.000 0.431 135 M N 0.785 120.317 119.600 -0.113 0.000 2.775 135 M HA 0.482 4.961 4.480 -0.001 0.000 0.296 135 M C 0.873 177.161 176.300 -0.020 0.000 1.248 135 M CA -0.344 54.908 55.300 -0.080 0.000 0.800 135 M CB 1.642 34.162 32.600 -0.133 0.000 1.765 135 M HN 0.545 nan 8.290 nan 0.000 0.472 136 A N -0.087 122.743 122.820 0.017 0.000 2.019 136 A HA 0.115 4.434 4.320 -0.001 0.000 0.219 136 A C 0.689 178.254 177.584 -0.032 0.000 1.164 136 A CA 1.823 53.859 52.037 -0.002 0.000 0.644 136 A CB -0.503 18.504 19.000 0.011 0.000 0.805 136 A HN 0.831 nan 8.150 nan 0.000 0.449 137 S N -5.191 110.481 115.700 -0.046 0.000 2.636 137 S HA 0.492 4.961 4.470 -0.001 0.000 0.266 137 S C 0.947 175.498 174.600 -0.082 0.000 1.147 137 S CA 0.219 58.379 58.200 -0.066 0.000 0.815 137 S CB 0.578 63.740 63.200 -0.063 0.000 1.119 137 S HN 0.836 nan 8.310 nan 0.000 0.470 138 G N 0.779 109.519 108.800 -0.100 0.000 2.421 138 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.216 138 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.216 138 G C 1.222 176.051 174.900 -0.119 0.000 1.171 138 G CA 1.142 46.173 45.100 -0.115 0.000 0.775 138 G HN 0.557 nan 8.290 nan 0.000 0.543 139 M N 0.234 119.768 119.600 -0.110 0.000 2.279 139 M HA -0.029 4.450 4.480 -0.001 0.000 0.264 139 M C 2.621 178.822 176.300 -0.165 0.000 1.062 139 M CA 0.464 55.692 55.300 -0.120 0.000 1.099 139 M CB -1.374 31.184 32.600 -0.070 0.000 1.394 139 M HN 0.412 nan 8.290 nan 0.000 0.426 140 C N 0.248 119.475 119.300 -0.122 0.000 2.457 140 C HA 0.025 4.484 4.460 -0.001 0.000 0.278 140 C C 2.914 177.830 174.990 -0.124 0.000 1.309 140 C CA 1.157 60.110 59.018 -0.109 0.000 1.735 140 C CB -1.060 26.648 27.740 -0.052 0.000 1.992 140 C HN 0.584 nan 8.230 nan 0.000 0.493 141 A N 0.343 123.091 122.820 -0.120 0.000 1.873 141 A HA -0.071 4.248 4.320 -0.001 0.000 0.215 141 A C 2.350 179.852 177.584 -0.137 0.000 1.186 141 A CA 2.303 54.269 52.037 -0.118 0.000 0.616 141 A CB -0.947 17.999 19.000 -0.090 0.000 0.823 141 A HN 0.637 nan 8.150 nan 0.000 0.442 142 S N -0.448 115.150 115.700 -0.170 0.000 2.348 142 S HA -0.144 4.325 4.470 -0.001 0.000 0.221 142 S C 2.074 176.486 174.600 -0.313 0.000 1.033 142 S CA 1.803 59.854 58.200 -0.248 0.000 1.010 142 S CB -0.752 62.280 63.200 -0.280 0.000 0.891 142 S HN 0.646 nan 8.310 nan 0.000 0.442 143 T N 2.325 116.643 114.554 -0.393 0.000 2.652 143 T HA -0.074 4.275 4.350 -0.001 0.000 0.267 143 T C 1.959 176.508 174.700 -0.252 0.000 1.039 143 T CA 1.411 63.171 62.100 -0.566 0.000 1.153 143 T CB -0.457 67.971 68.868 -0.734 0.000 0.863 143 T HN 0.169 nan 8.240 nan 0.000 0.428 144 V N 2.096 121.918 119.914 -0.154 0.000 2.407 144 V HA -0.173 3.946 4.120 -0.001 0.000 0.248 144 V C 2.440 178.512 176.094 -0.036 0.000 1.055 144 V CA 1.771 64.041 62.300 -0.049 0.000 1.049 144 V CB -0.642 31.175 31.823 -0.010 0.000 0.662 144 V HN 0.531 nan 8.190 nan 0.000 0.455 145 M N -0.560 118.997 119.600 -0.071 0.000 2.086 145 M HA -0.166 4.314 4.480 -0.001 0.000 0.261 145 M C 2.182 178.465 176.300 -0.030 0.000 1.067 145 M CA 2.076 57.346 55.300 -0.049 0.000 1.116 145 M CB -0.266 32.296 32.600 -0.064 0.000 1.348 145 M HN 0.285 nan 8.290 nan 0.000 0.407 146 L N 0.518 121.711 121.223 -0.049 0.000 2.046 146 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 146 L C 2.474 179.383 176.870 0.065 0.000 1.077 146 L CA 1.128 55.973 54.840 0.008 0.000 0.747 146 L CB -0.623 41.472 42.059 0.061 0.000 0.896 146 L HN 0.371 nan 8.230 nan 0.000 0.432 147 L N -0.775 120.505 121.223 0.096 0.000 2.141 147 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 147 L C 2.642 179.546 176.870 0.056 0.000 1.094 147 L CA 1.014 55.914 54.840 0.100 0.000 0.763 147 L CB -0.553 41.581 42.059 0.126 0.000 0.908 147 L HN 0.251 nan 8.230 nan 0.000 0.437 148 A N -0.714 122.128 122.820 0.038 0.000 1.984 148 A HA 0.070 4.389 4.320 -0.001 0.000 0.214 148 A C 2.117 179.716 177.584 0.025 0.000 1.173 148 A CA 0.621 52.675 52.037 0.027 0.000 0.673 148 A CB -0.104 18.907 19.000 0.017 0.000 0.830 148 A HN 0.321 nan 8.150 nan 0.000 0.453 149 L N -0.484 120.754 121.223 0.026 0.000 2.316 149 L HA 0.115 4.454 4.340 -0.001 0.000 0.207 149 L C 0.039 176.932 176.870 0.038 0.000 1.070 149 L CA 0.179 55.038 54.840 0.031 0.000 0.820 149 L CB 0.037 42.117 42.059 0.035 0.000 0.992 149 L HN 0.040 nan 8.230 nan 0.000 0.466 150 V N 2.017 121.955 119.914 0.039 0.000 2.432 150 V HA 0.211 4.330 4.120 -0.001 0.000 0.271 150 V C -1.931 174.183 176.094 0.033 0.000 1.046 150 V CA -1.370 60.954 62.300 0.040 0.000 0.945 150 V CB 0.610 32.454 31.823 0.035 0.000 0.992 150 V HN 0.049 nan 8.190 nan 0.000 0.471 151 P HA 0.330 nan 4.420 nan 0.000 0.275 151 P C -0.453 176.859 177.300 0.020 0.000 1.266 151 P CA -0.470 62.647 63.100 0.027 0.000 0.793 151 P CB 0.550 32.267 31.700 0.030 0.000 1.074 152 A N 0.432 123.262 122.820 0.016 0.000 2.450 152 A HA 0.467 4.787 4.320 -0.001 0.000 0.255 152 A C 1.430 179.022 177.584 0.013 0.000 1.096 152 A CA 0.702 52.744 52.037 0.008 0.000 0.778 152 A CB -1.406 17.598 19.000 0.007 0.000 1.031 152 A HN 0.844 nan 8.150 nan 0.000 0.494 153 G N 2.020 110.824 108.800 0.008 0.000 2.336 153 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.233 153 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.233 153 G C 1.203 176.126 174.900 0.039 0.000 1.053 153 G CA 0.464 45.575 45.100 0.020 0.000 0.625 153 G HN 2.114 nan 8.290 nan 0.000 0.511 154 G N -0.127 108.698 108.800 0.043 0.000 2.825 154 G HA2 0.372 4.331 3.960 -0.001 0.000 0.241 154 G HA3 0.372 4.331 3.960 -0.001 0.000 0.241 154 G C -0.116 174.836 174.900 0.087 0.000 1.239 154 G CA 0.785 45.928 45.100 0.072 0.000 0.859 154 G HN 0.941 nan 8.290 nan 0.000 0.598 155 H N -0.884 118.213 119.070 0.045 0.000 2.479 155 H HA 0.656 5.211 4.556 -0.001 0.000 0.335 155 H C -0.210 175.164 175.328 0.076 0.000 1.142 155 H CA -0.753 55.328 56.048 0.055 0.000 1.234 155 H CB 1.246 31.043 29.762 0.057 0.000 1.503 155 H HN 0.298 nan 8.280 nan 0.000 0.510 156 I N 4.095 124.570 120.570 -0.157 0.000 2.785 156 I HA 0.391 4.560 4.170 -0.001 0.000 0.302 156 I C -1.197 175.003 176.117 0.139 0.000 1.069 156 I CA -1.024 60.302 61.300 0.042 0.000 1.045 156 I CB 2.062 40.058 38.000 -0.008 0.000 1.236 156 I HN 0.346 nan 8.210 nan 0.000 0.429 157 V N 4.065 124.138 119.914 0.264 0.000 2.623 157 V HA 0.586 4.706 4.120 -0.001 0.000 0.304 157 V C -0.324 175.958 176.094 0.315 0.000 1.054 157 V CA -0.347 62.161 62.300 0.346 0.000 0.882 157 V CB 2.015 34.114 31.823 0.461 0.000 1.002 157 V HN 0.907 nan 8.190 nan 0.000 0.424 158 T N -0.119 114.576 114.554 0.235 0.000 2.816 158 T HA 0.662 5.011 4.350 -0.001 0.000 0.299 158 T C -0.094 174.697 174.700 0.153 0.000 1.230 158 T CA -0.182 61.987 62.100 0.116 0.000 1.007 158 T CB 1.921 70.876 68.868 0.144 0.000 1.289 158 T HN 0.822 nan 8.240 nan 0.000 0.508 159 T N -1.345 113.261 114.554 0.086 0.000 2.788 159 T HA 0.375 4.724 4.350 -0.001 0.000 0.280 159 T C 1.588 176.311 174.700 0.038 0.000 0.984 159 T CA 0.272 62.426 62.100 0.091 0.000 0.972 159 T CB 0.419 69.328 68.868 0.068 0.000 1.039 159 T HN 1.047 nan 8.240 nan 0.000 0.530 160 T N -2.408 112.149 114.554 0.004 0.000 3.118 160 T HA 0.094 4.443 4.350 -0.001 0.000 0.260 160 T C 0.608 175.159 174.700 -0.248 0.000 1.139 160 T CA 0.526 62.533 62.100 -0.156 0.000 1.085 160 T CB -0.359 68.448 68.868 -0.102 0.000 0.934 160 T HN 0.624 nan 8.240 nan 0.000 0.518 161 D N 0.324 120.678 120.400 -0.077 0.000 2.368 161 D HA 0.233 4.872 4.640 -0.001 0.000 0.218 161 D C 0.391 176.707 176.300 0.027 0.000 1.112 161 D CA -0.377 53.604 54.000 -0.031 0.000 0.834 161 D CB -0.248 40.571 40.800 0.033 0.000 0.953 161 D HN 0.434 nan 8.370 nan 0.000 0.505 162 C N 1.518 120.840 119.300 0.036 0.000 2.597 162 C HA -0.073 4.386 4.460 -0.001 0.000 0.412 162 C C 0.600 175.706 174.990 0.194 0.000 1.348 162 C CA -0.417 58.683 59.018 0.136 0.000 1.769 162 C CB -0.846 26.988 27.740 0.157 0.000 2.641 162 C HN 0.342 nan 8.230 nan 0.000 0.612 163 Y N 5.462 125.843 120.300 0.135 0.000 2.865 163 Y HA 0.047 4.597 4.550 -0.001 0.000 0.338 163 Y C 1.604 177.560 175.900 0.093 0.000 1.269 163 Y CA 1.116 59.292 58.100 0.126 0.000 1.585 163 Y CB 0.128 38.676 38.460 0.147 0.000 1.224 163 Y HN 0.898 nan 8.280 nan 0.000 0.554 164 R N 3.745 124.094 120.500 -0.252 0.000 2.154 164 R HA -0.335 4.004 4.340 -0.001 0.000 0.236 164 R C 2.047 178.259 176.300 -0.145 0.000 1.121 164 R CA 2.757 58.730 56.100 -0.211 0.000 0.915 164 R CB -0.224 29.855 30.300 -0.369 0.000 0.856 164 R HN 0.748 nan 8.270 nan 0.000 0.431 165 K N -0.796 119.454 120.400 -0.251 0.000 2.077 165 K HA -0.160 4.159 4.320 -0.001 0.000 0.213 165 K C 2.015 178.672 176.600 0.094 0.000 1.051 165 K CA 2.531 58.790 56.287 -0.047 0.000 0.929 165 K CB -0.434 32.074 32.500 0.013 0.000 0.715 165 K HN 0.345 nan 8.250 nan 0.000 0.451 166 T N -0.346 114.316 114.554 0.181 0.000 2.867 166 T HA -0.120 4.229 4.350 -0.001 0.000 0.268 166 T C 1.768 176.575 174.700 0.180 0.000 1.057 166 T CA 1.455 63.668 62.100 0.188 0.000 1.136 166 T CB -0.205 68.793 68.868 0.215 0.000 0.874 166 T HN 0.226 nan 8.240 nan 0.000 0.466 167 R N 0.963 121.545 120.500 0.137 0.000 2.073 167 R HA 0.051 4.390 4.340 -0.001 0.000 0.234 167 R C 2.259 178.613 176.300 0.090 0.000 1.134 167 R CA 1.288 57.452 56.100 0.105 0.000 0.952 167 R CB -0.659 29.685 30.300 0.074 0.000 0.850 167 R HN 0.370 nan 8.270 nan 0.000 0.433 168 I N 0.012 120.630 120.570 0.080 0.000 2.151 168 I HA -0.308 3.862 4.170 -0.001 0.000 0.243 168 I C 2.086 178.254 176.117 0.086 0.000 1.080 168 I CA 1.589 62.929 61.300 0.067 0.000 1.339 168 I CB -0.379 37.652 38.000 0.052 0.000 1.039 168 I HN 0.212 nan 8.210 nan 0.000 0.409 169 F N 1.567 121.511 119.950 -0.011 0.000 2.134 169 F HA -0.200 4.326 4.527 -0.001 0.000 0.299 169 F C 2.245 178.030 175.800 -0.026 0.000 1.097 169 F CA 1.645 59.634 58.000 -0.020 0.000 1.264 169 F CB -0.201 38.782 39.000 -0.029 0.000 1.001 169 F HN -0.080 nan 8.300 nan 0.000 0.479 170 I N -0.129 120.447 120.570 0.011 0.000 2.546 170 I HA -0.190 3.980 4.170 -0.001 0.000 0.255 170 I C 1.655 177.702 176.117 -0.116 0.000 1.163 170 I CA 1.332 62.581 61.300 -0.086 0.000 1.457 170 I CB -0.452 37.565 38.000 0.029 0.000 1.092 170 I HN 0.215 nan 8.210 nan 0.000 0.434 171 E N -0.321 119.839 120.200 -0.065 0.000 2.476 171 E HA -0.035 4.314 4.350 -0.001 0.000 0.199 171 E C 1.725 178.284 176.600 -0.068 0.000 1.021 171 E CA 0.921 57.292 56.400 -0.049 0.000 0.907 171 E CB 0.399 30.102 29.700 0.005 0.000 0.974 171 E HN 0.526 nan 8.360 nan 0.000 0.489 172 T N -2.334 112.156 114.554 -0.106 0.000 3.028 172 T HA 0.131 4.481 4.350 -0.001 0.000 0.250 172 T C 1.641 176.249 174.700 -0.152 0.000 0.979 172 T CA -0.208 61.836 62.100 -0.095 0.000 1.004 172 T CB 0.194 69.033 68.868 -0.049 0.000 1.120 172 T HN -0.105 nan 8.240 nan 0.000 0.482 173 I N 1.525 121.921 120.570 -0.290 0.000 2.499 173 I HA 0.294 4.463 4.170 -0.001 0.000 0.243 173 I C 2.541 178.432 176.117 -0.378 0.000 1.085 173 I CA 0.419 61.504 61.300 -0.358 0.000 1.422 173 I CB -1.343 36.309 38.000 -0.580 0.000 1.165 173 I HN 0.205 nan 8.210 nan 0.000 0.440 174 L N 1.722 122.620 121.223 -0.543 0.000 2.089 174 L HA -0.171 4.169 4.340 -0.001 0.000 0.213 174 L C -0.219 176.537 176.870 -0.191 0.000 1.079 174 L CA 1.789 56.417 54.840 -0.353 0.000 0.758 174 L CB -2.085 39.774 42.059 -0.334 0.000 0.891 174 L HN 0.204 nan 8.230 nan 0.000 0.433 175 P HA -0.191 nan 4.420 nan 0.000 0.219 175 P C 1.161 178.416 177.300 -0.076 0.000 1.146 175 P CA 1.329 64.370 63.100 -0.098 0.000 0.808 175 P CB -0.135 31.516 31.700 -0.081 0.000 0.779 176 K N -0.348 119.999 120.400 -0.088 0.000 2.360 176 K HA -0.046 4.273 4.320 -0.001 0.000 0.201 176 K C 1.611 178.184 176.600 -0.046 0.000 1.046 176 K CA 1.064 57.315 56.287 -0.060 0.000 0.940 176 K CB -0.278 32.184 32.500 -0.063 0.000 0.748 176 K HN 0.327 nan 8.250 nan 0.000 0.465 177 M N -1.617 117.951 119.600 -0.053 0.000 2.484 177 M HA 0.262 4.742 4.480 -0.001 0.000 0.307 177 M C 0.756 177.041 176.300 -0.024 0.000 1.149 177 M CA 0.249 55.529 55.300 -0.033 0.000 0.972 177 M CB 1.052 33.633 32.600 -0.032 0.000 1.400 177 M HN 0.182 nan 8.290 nan 0.000 0.508 178 G N 2.163 110.947 108.800 -0.027 0.000 2.205 178 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.261 178 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.261 178 G C 0.158 175.048 174.900 -0.018 0.000 0.980 178 G CA -0.170 44.921 45.100 -0.014 0.000 0.632 178 G HN 0.537 nan 8.290 nan 0.000 0.533 179 I N 2.410 122.956 120.570 -0.040 0.000 2.664 179 I HA 0.311 4.480 4.170 -0.001 0.000 0.284 179 I C 1.137 177.200 176.117 -0.090 0.000 1.154 179 I CA 1.097 62.363 61.300 -0.057 0.000 1.402 179 I CB 0.757 38.714 38.000 -0.072 0.000 1.395 179 I HN 0.250 nan 8.210 nan 0.000 0.545 180 T N 4.986 119.472 114.554 -0.115 0.000 2.940 180 T HA 0.851 5.200 4.350 -0.001 0.000 0.288 180 T C -0.390 173.988 174.700 -0.537 0.000 1.033 180 T CA -0.402 61.595 62.100 -0.172 0.000 1.033 180 T CB 1.724 70.584 68.868 -0.013 0.000 1.079 180 T HN 0.658 nan 8.240 nan 0.000 0.496 181 A N 1.541 124.095 122.820 -0.443 0.000 2.475 181 A HA 0.855 5.174 4.320 -0.001 0.000 0.281 181 A C -0.540 177.010 177.584 -0.057 0.000 1.263 181 A CA -0.833 50.900 52.037 -0.507 0.000 0.776 181 A CB 1.515 20.417 19.000 -0.164 0.000 1.347 181 A HN 0.822 nan 8.150 nan 0.000 0.443 182 T N 0.621 115.278 114.554 0.172 0.000 3.050 182 T HA 0.463 4.812 4.350 -0.001 0.000 0.310 182 T C -1.381 173.439 174.700 0.199 0.000 0.978 182 T CA -0.199 62.065 62.100 0.273 0.000 1.013 182 T CB 1.078 70.171 68.868 0.376 0.000 1.000 182 T HN 0.532 nan 8.240 nan 0.000 0.447 183 V N 6.318 126.329 119.914 0.163 0.000 2.348 183 V HA 0.508 4.627 4.120 -0.001 0.000 0.270 183 V C 0.505 176.692 176.094 0.155 0.000 1.037 183 V CA -0.577 61.815 62.300 0.154 0.000 0.872 183 V CB 0.175 32.084 31.823 0.143 0.000 1.002 183 V HN 0.778 nan 8.190 nan 0.000 0.464 184 I N 1.328 121.995 120.570 0.162 0.000 3.474 184 I HA 0.727 4.896 4.170 -0.001 0.000 0.294 184 I C -0.171 176.024 176.117 0.130 0.000 1.185 184 I CA -0.926 60.460 61.300 0.143 0.000 1.003 184 I CB 1.756 39.843 38.000 0.145 0.000 1.327 184 I HN 0.489 nan 8.210 nan 0.000 0.541 185 D N 1.048 121.514 120.400 0.110 0.000 2.255 185 D HA 0.350 4.989 4.640 -0.001 0.000 0.249 185 D C -1.910 174.451 176.300 0.101 0.000 1.078 185 D CA -1.913 52.144 54.000 0.095 0.000 0.896 185 D CB 1.719 42.565 40.800 0.076 0.000 1.194 185 D HN 0.263 nan 8.370 nan 0.000 0.429 186 P HA -0.187 nan 4.420 nan 0.000 0.216 186 P C 0.626 177.985 177.300 0.097 0.000 1.153 186 P CA 1.620 64.782 63.100 0.104 0.000 0.858 186 P CB 0.074 31.823 31.700 0.081 0.000 0.789 187 A N -0.655 122.209 122.820 0.073 0.000 1.898 187 A HA -0.100 4.219 4.320 -0.001 0.000 0.214 187 A C 1.390 179.006 177.584 0.053 0.000 1.183 187 A CA 0.749 52.824 52.037 0.063 0.000 0.622 187 A CB -1.413 17.621 19.000 0.057 0.000 0.824 187 A HN 0.078 nan 8.150 nan 0.000 0.444 188 D N 0.867 121.297 120.400 0.051 0.000 2.449 188 D HA 0.077 4.716 4.640 -0.001 0.000 0.278 188 D C 0.955 177.265 176.300 0.016 0.000 1.417 188 D CA 0.233 54.255 54.000 0.037 0.000 1.192 188 D CB 0.213 41.039 40.800 0.045 0.000 1.129 188 D HN 0.058 nan 8.370 nan 0.000 0.539 189 V N 3.306 123.220 119.914 -0.000 0.000 2.871 189 V HA -0.034 4.086 4.120 -0.001 0.000 0.256 189 V C 2.415 178.484 176.094 -0.040 0.000 1.082 189 V CA 1.465 63.741 62.300 -0.039 0.000 1.105 189 V CB -0.025 31.776 31.823 -0.036 0.000 0.713 189 V HN 0.610 nan 8.190 nan 0.000 0.473 190 G N 0.176 108.966 108.800 -0.016 0.000 2.418 190 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.217 190 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.217 190 G C 1.778 176.670 174.900 -0.014 0.000 1.158 190 G CA 1.027 46.118 45.100 -0.014 0.000 0.771 190 G HN 0.563 nan 8.290 nan 0.000 0.545 191 A N 0.723 123.543 122.820 -0.001 0.000 1.865 191 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 191 A C 2.392 179.972 177.584 -0.007 0.000 1.191 191 A CA 1.827 53.871 52.037 0.011 0.000 0.623 191 A CB -0.681 18.341 19.000 0.037 0.000 0.826 191 A HN 0.520 nan 8.150 nan 0.000 0.444 192 L N -0.068 121.131 121.223 -0.039 0.000 1.990 192 L HA -0.243 4.097 4.340 -0.001 0.000 0.213 192 L C 2.262 179.078 176.870 -0.091 0.000 1.072 192 L CA 2.887 57.664 54.840 -0.105 0.000 0.755 192 L CB -0.776 41.127 42.059 -0.260 0.000 0.889 192 L HN 0.595 nan 8.230 nan 0.000 0.432 193 E N -0.984 119.167 120.200 -0.080 0.000 2.065 193 E HA -0.308 4.042 4.350 -0.001 0.000 0.201 193 E C 2.131 178.708 176.600 -0.040 0.000 1.016 193 E CA 2.009 58.373 56.400 -0.060 0.000 0.818 193 E CB -0.367 29.305 29.700 -0.045 0.000 0.749 193 E HN 0.456 nan 8.360 nan 0.000 0.453 194 L N 0.546 121.752 121.223 -0.028 0.000 1.994 194 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 194 L C 2.203 179.057 176.870 -0.026 0.000 1.071 194 L CA 2.291 57.119 54.840 -0.021 0.000 0.745 194 L CB -1.002 41.050 42.059 -0.011 0.000 0.892 194 L HN 0.147 nan 8.230 nan 0.000 0.431 195 A N -0.695 122.112 122.820 -0.022 0.000 1.986 195 A HA -0.192 4.128 4.320 -0.001 0.000 0.220 195 A C 2.137 179.692 177.584 -0.049 0.000 1.171 195 A CA 1.713 53.729 52.037 -0.035 0.000 0.640 195 A CB -0.872 18.135 19.000 0.012 0.000 0.811 195 A HN 0.456 nan 8.150 nan 0.000 0.451 196 L N -0.140 121.064 121.223 -0.031 0.000 2.275 196 L HA -0.093 4.246 4.340 -0.001 0.000 0.215 196 L C 1.744 178.600 176.870 -0.023 0.000 1.119 196 L CA 1.429 56.256 54.840 -0.021 0.000 0.790 196 L CB -1.187 40.856 42.059 -0.026 0.000 0.919 196 L HN 0.489 nan 8.230 nan 0.000 0.443 197 N N -1.056 117.626 118.700 -0.030 0.000 2.508 197 N HA -0.050 4.689 4.740 -0.001 0.000 0.186 197 N C 1.669 177.159 175.510 -0.033 0.000 1.034 197 N CA 0.421 53.456 53.050 -0.025 0.000 0.885 197 N CB 0.264 38.740 38.487 -0.019 0.000 1.135 197 N HN 0.485 nan 8.380 nan 0.000 0.435 198 Q N 1.188 120.961 119.800 -0.045 0.000 1.965 198 Q HA 0.008 4.347 4.340 -0.001 0.000 0.200 198 Q C 0.355 176.311 176.000 -0.073 0.000 0.981 198 Q CA 0.959 56.732 55.803 -0.050 0.000 0.834 198 Q CB -0.283 28.425 28.738 -0.051 0.000 0.900 198 Q HN 0.074 nan 8.270 nan 0.000 0.426 199 K N 1.237 121.555 120.400 -0.137 0.000 2.107 199 K HA 0.194 4.513 4.320 -0.001 0.000 0.251 199 K C -0.307 176.227 176.600 -0.110 0.000 1.012 199 K CA -0.357 55.813 56.287 -0.194 0.000 0.920 199 K CB 0.822 32.995 32.500 -0.546 0.000 1.033 199 K HN -0.067 nan 8.250 nan 0.000 0.478 200 K N 2.123 122.493 120.400 -0.051 0.000 2.290 200 K HA 0.151 4.470 4.320 -0.001 0.000 0.250 200 K C -0.964 175.673 176.600 0.062 0.000 1.092 200 K CA -0.383 55.910 56.287 0.010 0.000 1.006 200 K CB 0.379 32.895 32.500 0.027 0.000 1.549 200 K HN 0.293 nan 8.250 nan 0.000 0.436 201 V N 4.221 124.176 119.914 0.068 0.000 2.599 201 V HA -0.086 4.033 4.120 -0.001 0.000 0.300 201 V C 1.013 177.194 176.094 0.145 0.000 1.034 201 V CA 0.504 62.895 62.300 0.152 0.000 1.115 201 V CB 0.748 32.664 31.823 0.156 0.000 0.934 201 V HN 0.817 nan 8.190 nan 0.000 0.485 202 N N 2.942 121.740 118.700 0.164 0.000 2.387 202 N HA 0.336 5.075 4.740 -0.001 0.000 0.176 202 N C -0.111 175.485 175.510 0.144 0.000 1.022 202 N CA 0.173 53.301 53.050 0.129 0.000 0.883 202 N CB 0.477 39.029 38.487 0.108 0.000 1.019 202 N HN 0.635 nan 8.380 nan 0.000 0.435 203 L N -0.943 120.389 121.223 0.181 0.000 2.592 203 L HA 0.427 4.766 4.340 -0.001 0.000 0.258 203 L C -2.020 175.022 176.870 0.287 0.000 0.926 203 L CA -0.898 54.068 54.840 0.210 0.000 0.885 203 L CB 1.313 43.467 42.059 0.159 0.000 1.380 203 L HN -0.141 nan 8.230 nan 0.000 0.415 204 F N 5.444 125.486 119.950 0.153 0.000 2.388 204 F HA 0.603 5.129 4.527 -0.001 0.000 0.358 204 F C -1.524 174.382 175.800 0.176 0.000 1.122 204 F CA -0.936 57.151 58.000 0.145 0.000 1.056 204 F CB 1.191 40.247 39.000 0.094 0.000 1.155 204 F HN 0.413 nan 8.300 nan 0.000 0.461 205 F N 6.149 125.792 119.950 -0.511 0.000 2.467 205 F HA 0.657 5.183 4.527 -0.001 0.000 0.336 205 F C -0.753 174.681 175.800 -0.609 0.000 1.123 205 F CA -0.139 57.596 58.000 -0.442 0.000 0.964 205 F CB 1.433 40.331 39.000 -0.170 0.000 1.136 205 F HN 0.553 nan 8.300 nan 0.000 0.447 206 T N 5.279 118.984 114.554 -1.416 0.000 2.885 206 T HA 0.334 4.683 4.350 -0.001 0.000 0.322 206 T C -1.510 172.705 174.700 -0.808 0.000 1.387 206 T CA -0.764 60.716 62.100 -1.034 0.000 1.041 206 T CB 1.316 69.778 68.868 -0.677 0.000 1.287 206 T HN 0.757 nan 8.240 nan 0.000 0.491 207 E N 1.115 121.024 120.200 -0.485 0.000 2.250 207 E HA 0.679 5.029 4.350 -0.001 0.000 0.269 207 E C -0.878 175.658 176.600 -0.108 0.000 1.018 207 E CA -1.007 55.249 56.400 -0.240 0.000 0.873 207 E CB 1.833 31.496 29.700 -0.063 0.000 1.134 207 E HN 0.465 nan 8.360 nan 0.000 0.403 208 S N 1.704 117.384 115.700 -0.032 0.000 2.511 208 S HA 0.284 4.753 4.470 -0.001 0.000 0.283 208 S C -2.874 171.748 174.600 0.036 0.000 1.078 208 S CA -1.014 57.185 58.200 -0.001 0.000 0.994 208 S CB 0.975 64.165 63.200 -0.017 0.000 1.171 208 S HN 0.289 nan 8.310 nan 0.000 0.444 209 P HA 0.241 nan 4.420 nan 0.000 0.271 209 P C -0.126 177.162 177.300 -0.019 0.000 1.238 209 P CA -0.018 63.070 63.100 -0.019 0.000 0.794 209 P CB 0.432 32.068 31.700 -0.106 0.000 0.959 210 T N 0.315 114.814 114.554 -0.092 0.000 2.944 210 T HA 0.376 4.725 4.350 -0.001 0.000 0.284 210 T C -0.228 174.332 174.700 -0.232 0.000 1.010 210 T CA -0.332 61.734 62.100 -0.057 0.000 1.025 210 T CB 0.299 69.172 68.868 0.008 0.000 1.079 210 T HN 0.339 nan 8.240 nan 0.000 0.516 211 N N 1.307 119.982 118.700 -0.042 0.000 2.362 211 N HA 0.475 5.214 4.740 -0.001 0.000 0.298 211 N C -2.030 173.391 175.510 -0.149 0.000 1.048 211 N CA -1.942 51.066 53.050 -0.070 0.000 0.858 211 N CB 1.829 40.553 38.487 0.394 0.000 1.218 211 N HN 0.193 nan 8.380 nan 0.000 0.488 212 P HA 0.199 nan 4.420 nan 0.000 0.275 212 P C -0.096 176.850 177.300 -0.590 0.000 1.310 212 P CA 0.155 62.957 63.100 -0.497 0.000 0.904 212 P CB 0.151 31.526 31.700 -0.541 0.000 1.381 213 F N 0.292 120.076 119.950 -0.276 0.000 2.797 213 F HA 0.265 4.792 4.527 -0.001 0.000 0.302 213 F C 1.396 177.166 175.800 -0.051 0.000 1.130 213 F CA -0.269 57.533 58.000 -0.331 0.000 1.387 213 F CB -0.871 37.890 39.000 -0.398 0.000 1.107 213 F HN -0.295 nan 8.300 nan 0.000 0.577 214 L N -0.197 121.012 121.223 -0.023 0.000 3.737 214 L HA -0.298 4.042 4.340 -0.001 0.000 0.418 214 L C 0.394 177.389 176.870 0.208 0.000 1.216 214 L CA -0.023 54.797 54.840 -0.032 0.000 0.915 214 L CB -1.483 40.561 42.059 -0.025 0.000 1.834 214 L HN 0.066 nan 8.230 nan 0.000 0.943 215 R N -0.214 120.405 120.500 0.198 0.000 2.623 215 R HA 0.333 4.672 4.340 -0.001 0.000 0.271 215 R C 0.145 176.533 176.300 0.147 0.000 1.043 215 R CA 0.032 56.268 56.100 0.227 0.000 1.083 215 R CB 0.555 30.928 30.300 0.123 0.000 0.974 215 R HN 0.238 nan 8.270 nan 0.000 0.436 216 C N 1.376 120.775 119.300 0.166 0.000 2.470 216 C HA 0.651 5.110 4.460 -0.001 0.000 0.341 216 C C 0.247 175.268 174.990 0.052 0.000 1.190 216 C CA -0.725 58.330 59.018 0.060 0.000 1.904 216 C CB 1.999 29.741 27.740 0.003 0.000 2.354 216 C HN 0.460 nan 8.230 nan 0.000 0.509 217 V N 1.309 121.247 119.914 0.039 0.000 2.680 217 V HA 0.319 4.438 4.120 -0.001 0.000 0.309 217 V C -0.428 175.688 176.094 0.038 0.000 1.052 217 V CA -0.181 62.154 62.300 0.059 0.000 0.908 217 V CB 1.962 33.849 31.823 0.107 0.000 1.001 217 V HN 0.885 nan 8.190 nan 0.000 0.431 218 D N 3.703 124.123 120.400 0.034 0.000 2.455 218 D HA 0.188 4.827 4.640 -0.001 0.000 0.234 218 D C 1.239 177.549 176.300 0.017 0.000 1.224 218 D CA 0.187 54.199 54.000 0.019 0.000 0.999 218 D CB 0.438 41.250 40.800 0.019 0.000 1.072 218 D HN 0.469 nan 8.370 nan 0.000 0.514 219 I N 1.790 122.373 120.570 0.020 0.000 2.145 219 I HA -0.307 3.862 4.170 -0.001 0.000 0.244 219 I C 2.330 178.442 176.117 -0.008 0.000 1.075 219 I CA 1.214 62.526 61.300 0.021 0.000 1.332 219 I CB -0.051 37.958 38.000 0.015 0.000 1.033 219 I HN 0.445 nan 8.210 nan 0.000 0.410 220 E N 0.603 120.796 120.200 -0.012 0.000 2.077 220 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 220 E C 2.177 178.750 176.600 -0.045 0.000 0.989 220 E CA 1.279 57.664 56.400 -0.025 0.000 0.800 220 E CB -0.003 29.690 29.700 -0.011 0.000 0.746 220 E HN 0.338 nan 8.360 nan 0.000 0.452 221 L N 0.364 121.566 121.223 -0.035 0.000 2.005 221 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 221 L C 2.308 179.128 176.870 -0.082 0.000 1.072 221 L CA 1.332 56.144 54.840 -0.046 0.000 0.744 221 L CB -0.730 41.313 42.059 -0.027 0.000 0.895 221 L HN -0.017 nan 8.230 nan 0.000 0.433 222 V N -0.535 119.327 119.914 -0.086 0.000 2.332 222 V HA -0.309 3.811 4.120 -0.001 0.000 0.248 222 V C 2.675 178.666 176.094 -0.172 0.000 1.055 222 V CA 2.038 64.248 62.300 -0.150 0.000 1.038 222 V CB -0.453 31.310 31.823 -0.100 0.000 0.651 222 V HN 0.582 nan 8.190 nan 0.000 0.450 223 S N -1.140 114.462 115.700 -0.162 0.000 2.382 223 S HA -0.238 4.231 4.470 -0.001 0.000 0.228 223 S C 1.985 176.307 174.600 -0.463 0.000 1.027 223 S CA 1.733 59.724 58.200 -0.347 0.000 0.991 223 S CB -0.224 62.807 63.200 -0.282 0.000 0.823 223 S HN 0.533 nan 8.310 nan 0.000 0.469 224 K N 0.968 121.233 120.400 -0.226 0.000 2.025 224 K HA 0.037 4.356 4.320 -0.001 0.000 0.207 224 K C 1.945 178.492 176.600 -0.088 0.000 1.049 224 K CA 0.992 57.202 56.287 -0.128 0.000 0.933 224 K CB -0.254 32.206 32.500 -0.067 0.000 0.714 224 K HN 0.258 nan 8.250 nan 0.000 0.438 225 L N 0.204 121.367 121.223 -0.100 0.000 1.970 225 L HA -0.312 4.027 4.340 -0.001 0.000 0.212 225 L C 2.606 179.447 176.870 -0.047 0.000 1.071 225 L CA 1.370 56.165 54.840 -0.075 0.000 0.751 225 L CB -1.020 40.974 42.059 -0.109 0.000 0.889 225 L HN 0.344 nan 8.230 nan 0.000 0.432 226 C N -0.486 118.770 119.300 -0.073 0.000 2.388 226 C HA -0.231 4.228 4.460 -0.001 0.000 0.277 226 C C 2.642 177.723 174.990 0.151 0.000 1.210 226 C CA 1.015 60.048 59.018 0.025 0.000 1.743 226 C CB -1.477 26.296 27.740 0.055 0.000 2.047 226 C HN 0.504 nan 8.230 nan 0.000 0.458 227 H N -0.358 118.726 119.070 0.022 0.000 2.489 227 H HA -0.170 4.385 4.556 -0.001 0.000 0.295 227 H C 2.280 177.618 175.328 0.016 0.000 1.082 227 H CA 1.173 57.236 56.048 0.025 0.000 1.295 227 H CB -0.083 29.694 29.762 0.025 0.000 1.380 227 H HN 0.643 nan 8.280 nan 0.000 0.548 228 E N 0.890 121.166 120.200 0.126 0.000 2.072 228 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 228 E C 1.173 177.804 176.600 0.052 0.000 0.985 228 E CA 0.718 57.158 56.400 0.066 0.000 0.801 228 E CB 0.335 30.054 29.700 0.031 0.000 0.750 228 E HN 0.243 nan 8.360 nan 0.000 0.452 229 K N -0.682 119.750 120.400 0.053 0.000 2.446 229 K HA 0.132 4.451 4.320 -0.001 0.000 0.203 229 K C 0.768 177.401 176.600 0.055 0.000 1.027 229 K CA 0.636 56.948 56.287 0.042 0.000 1.166 229 K CB 1.074 33.591 32.500 0.028 0.000 0.869 229 K HN 0.293 nan 8.250 nan 0.000 0.504 230 G N 1.290 110.132 108.800 0.070 0.000 2.184 230 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.264 230 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.264 230 G C 0.462 175.412 174.900 0.083 0.000 0.975 230 G CA 0.435 45.571 45.100 0.060 0.000 0.642 230 G HN 0.558 nan 8.290 nan 0.000 0.536 231 A N -0.299 122.596 122.820 0.124 0.000 2.406 231 A HA 0.703 5.022 4.320 -0.001 0.000 0.243 231 A C 0.618 178.330 177.584 0.214 0.000 1.082 231 A CA 0.125 52.257 52.037 0.158 0.000 0.786 231 A CB 0.453 19.553 19.000 0.167 0.000 1.029 231 A HN 0.820 nan 8.150 nan 0.000 0.495 232 L N 0.962 122.306 121.223 0.202 0.000 2.344 232 L HA 0.537 4.877 4.340 -0.001 0.000 0.272 232 L C -0.804 176.236 176.870 0.283 0.000 1.035 232 L CA -0.724 54.243 54.840 0.211 0.000 0.807 232 L CB 1.819 43.961 42.059 0.139 0.000 1.237 232 L HN 0.435 nan 8.230 nan 0.000 0.442 233 V N 1.611 121.709 119.914 0.306 0.000 2.487 233 V HA 0.315 4.434 4.120 -0.001 0.000 0.298 233 V C -0.669 175.536 176.094 0.185 0.000 1.028 233 V CA -0.616 61.851 62.300 0.279 0.000 0.860 233 V CB 1.798 33.771 31.823 0.250 0.000 0.991 233 V HN 0.852 nan 8.190 nan 0.000 0.427 234 C N 7.483 126.859 119.300 0.127 0.000 2.396 234 C HA 0.725 5.184 4.460 -0.001 0.000 0.321 234 C C -0.876 174.079 174.990 -0.058 0.000 1.233 234 C CA -0.442 58.634 59.018 0.096 0.000 1.440 234 C CB 0.094 27.966 27.740 0.220 0.000 2.110 234 C HN 0.733 nan 8.230 nan 0.000 0.473 235 I N 5.246 125.775 120.570 -0.069 0.000 2.406 235 I HA 0.328 4.497 4.170 -0.001 0.000 0.290 235 I C -0.184 175.824 176.117 -0.182 0.000 0.999 235 I CA 0.086 61.283 61.300 -0.171 0.000 1.124 235 I CB 1.624 39.569 38.000 -0.092 0.000 1.289 235 I HN 0.699 nan 8.210 nan 0.000 0.441 236 D N 5.105 125.351 120.400 -0.256 0.000 2.441 236 D HA 0.270 4.909 4.640 -0.001 0.000 0.221 236 D C 1.013 177.196 176.300 -0.194 0.000 1.156 236 D CA -0.226 53.657 54.000 -0.196 0.000 0.896 236 D CB 1.017 41.742 40.800 -0.125 0.000 1.028 236 D HN 0.733 nan 8.370 nan 0.000 0.509 237 G N 2.689 111.269 108.800 -0.367 0.000 3.379 237 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.253 237 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.253 237 G C 1.316 176.195 174.900 -0.036 0.000 1.262 237 G CA -0.060 44.906 45.100 -0.224 0.000 0.959 237 G HN 0.472 nan 8.290 nan 0.000 0.524 238 T N 0.954 115.511 114.554 0.006 0.000 2.624 238 T HA -0.228 4.122 4.350 -0.001 0.000 0.268 238 T C 1.848 176.746 174.700 0.330 0.000 1.041 238 T CA 1.298 63.517 62.100 0.199 0.000 1.159 238 T CB -0.303 68.585 68.868 0.033 0.000 0.863 238 T HN 0.331 nan 8.240 nan 0.000 0.434 239 F N 1.074 121.209 119.950 0.310 0.000 2.259 239 F HA 0.167 4.694 4.527 -0.001 0.000 0.298 239 F C 2.449 178.303 175.800 0.090 0.000 1.088 239 F CA 0.532 58.716 58.000 0.306 0.000 1.358 239 F CB -0.608 38.477 39.000 0.142 0.000 1.040 239 F HN 0.138 nan 8.300 nan 0.000 0.505 240 A N -1.147 121.812 122.820 0.231 0.000 1.832 240 A HA 0.147 4.466 4.320 -0.001 0.000 0.214 240 A C 0.854 178.428 177.584 -0.018 0.000 1.204 240 A CA 1.645 53.727 52.037 0.074 0.000 0.606 240 A CB -0.679 18.364 19.000 0.072 0.000 0.849 240 A HN 0.253 nan 8.150 nan 0.000 0.445 241 T N -2.262 112.361 114.554 0.115 0.000 0.545 241 T HA -0.047 4.302 4.350 -0.001 0.000 0.774 241 T C -2.767 171.973 174.700 0.065 0.000 0.992 241 T CA 0.057 62.184 62.100 0.046 0.000 4.076 241 T CB -0.475 68.296 68.868 -0.162 0.000 2.303 241 T HN 0.210 nan 8.240 nan 0.000 0.398 242 P HA 0.129 nan 4.420 nan 0.000 0.239 242 P C 1.218 178.505 177.300 -0.022 0.000 1.184 242 P CA 0.650 63.749 63.100 -0.002 0.000 0.760 242 P CB 0.033 31.684 31.700 -0.081 0.000 0.884 243 L N -1.215 119.984 121.223 -0.040 0.000 2.425 243 L HA 0.166 4.505 4.340 -0.001 0.000 0.215 243 L C 1.705 178.540 176.870 -0.058 0.000 1.065 243 L CA 0.533 55.346 54.840 -0.044 0.000 0.842 243 L CB -0.479 41.555 42.059 -0.041 0.000 1.033 243 L HN -0.095 nan 8.230 nan 0.000 0.474 244 N N 0.418 119.075 118.700 -0.073 0.000 2.412 244 N HA 0.003 4.742 4.740 -0.001 0.000 0.184 244 N C 0.078 175.538 175.510 -0.083 0.000 1.101 244 N CA 0.239 53.226 53.050 -0.104 0.000 0.881 244 N CB 0.488 38.896 38.487 -0.131 0.000 0.969 244 N HN 0.479 nan 8.380 nan 0.000 0.459 245 Q N -1.075 118.702 119.800 -0.039 0.000 2.666 245 Q HA 0.191 4.530 4.340 -0.001 0.000 0.276 245 Q C -1.841 174.163 176.000 0.007 0.000 0.952 245 Q CA -0.820 54.969 55.803 -0.022 0.000 0.850 245 Q CB 0.941 29.667 28.738 -0.019 0.000 1.512 245 Q HN -0.247 nan 8.270 nan 0.000 0.395 246 K N 1.746 122.150 120.400 0.006 0.000 2.533 246 K HA 0.392 4.711 4.320 -0.001 0.000 0.207 246 K C 0.454 177.067 176.600 0.022 0.000 1.052 246 K CA 0.295 56.594 56.287 0.019 0.000 1.030 246 K CB 1.359 33.865 32.500 0.011 0.000 1.522 246 K HN 0.722 nan 8.250 nan 0.000 0.543 247 A N 2.214 125.050 122.820 0.028 0.000 1.958 247 A HA -0.183 4.137 4.320 -0.001 0.000 0.221 247 A C 1.944 179.547 177.584 0.032 0.000 1.178 247 A CA 1.423 53.472 52.037 0.021 0.000 0.642 247 A CB -0.381 18.624 19.000 0.008 0.000 0.816 247 A HN 0.579 nan 8.150 nan 0.000 0.453 248 L N -1.317 119.930 121.223 0.040 0.000 2.056 248 L HA -0.179 4.160 4.340 -0.001 0.000 0.207 248 L C 3.135 180.030 176.870 0.042 0.000 1.078 248 L CA 1.069 55.936 54.840 0.046 0.000 0.749 248 L CB -0.624 41.462 42.059 0.045 0.000 0.901 248 L HN 0.474 nan 8.230 nan 0.000 0.433 249 A N 0.272 123.111 122.820 0.031 0.000 1.902 249 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 249 A C 2.075 179.673 177.584 0.023 0.000 1.181 249 A CA 1.222 53.274 52.037 0.024 0.000 0.623 249 A CB -0.675 18.334 19.000 0.015 0.000 0.818 249 A HN 0.414 nan 8.150 nan 0.000 0.443 250 L N -1.513 119.722 121.223 0.019 0.000 2.622 250 L HA 0.117 4.456 4.340 -0.001 0.000 0.233 250 L C 1.769 178.648 176.870 0.014 0.000 1.156 250 L CA 0.657 55.504 54.840 0.013 0.000 0.866 250 L CB -0.521 41.542 42.059 0.007 0.000 0.980 250 L HN 0.632 nan 8.230 nan 0.000 0.448 251 G N -0.766 108.054 108.800 0.034 0.000 2.316 251 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.203 251 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.203 251 G C 0.480 175.434 174.900 0.090 0.000 0.999 251 G CA -0.207 44.923 45.100 0.050 0.000 0.649 251 G HN 0.449 nan 8.290 nan 0.000 0.489 252 A N 0.804 123.665 122.820 0.068 0.000 2.520 252 A HA 0.451 4.771 4.320 -0.001 0.000 0.235 252 A C 1.206 178.876 177.584 0.143 0.000 1.065 252 A CA 1.178 53.276 52.037 0.102 0.000 0.764 252 A CB 0.161 19.199 19.000 0.064 0.000 1.002 252 A HN 0.323 nan 8.150 nan 0.000 0.502 253 D N 0.563 121.074 120.400 0.186 0.000 2.162 253 D HA 0.078 4.717 4.640 -0.001 0.000 0.203 253 D C 0.022 176.376 176.300 0.090 0.000 0.967 253 D CA 1.249 55.332 54.000 0.139 0.000 0.840 253 D CB 0.075 40.955 40.800 0.134 0.000 0.972 253 D HN 0.461 nan 8.370 nan 0.000 0.482 254 L N 0.538 121.815 121.223 0.089 0.000 2.431 254 L HA 0.407 4.746 4.340 -0.001 0.000 0.266 254 L C -0.886 176.014 176.870 0.051 0.000 0.978 254 L CA -0.798 54.082 54.840 0.067 0.000 0.822 254 L CB 3.387 45.487 42.059 0.068 0.000 1.310 254 L HN -0.295 nan 8.230 nan 0.000 0.409 255 V N 4.681 124.617 119.914 0.037 0.000 2.487 255 V HA 0.718 4.837 4.120 -0.001 0.000 0.298 255 V C -1.151 174.937 176.094 -0.010 0.000 1.028 255 V CA -0.482 61.814 62.300 -0.006 0.000 0.860 255 V CB 1.866 33.697 31.823 0.013 0.000 0.991 255 V HN 0.605 nan 8.190 nan 0.000 0.427 256 L N 5.716 126.891 121.223 -0.080 0.000 2.341 256 L HA 0.816 5.155 4.340 -0.001 0.000 0.267 256 L C -0.693 176.052 176.870 -0.208 0.000 1.009 256 L CA 0.085 54.898 54.840 -0.046 0.000 0.819 256 L CB 2.200 44.272 42.059 0.021 0.000 1.323 256 L HN 0.723 nan 8.230 nan 0.000 0.425 257 H N 0.739 119.806 119.070 -0.006 0.000 2.907 257 H HA 0.501 5.057 4.556 -0.001 0.000 0.361 257 H C -1.047 174.246 175.328 -0.059 0.000 1.194 257 H CA -0.599 55.438 56.048 -0.018 0.000 1.152 257 H CB 2.254 32.011 29.762 -0.008 0.000 1.867 257 H HN 0.723 nan 8.280 nan 0.000 0.561 258 S N 0.591 116.325 115.700 0.057 0.000 2.426 258 S HA 0.354 4.823 4.470 -0.001 0.000 0.236 258 S C 0.996 175.555 174.600 -0.069 0.000 1.368 258 S CA -0.199 57.959 58.200 -0.069 0.000 1.154 258 S CB -0.023 63.065 63.200 -0.186 0.000 1.037 258 S HN 0.717 nan 8.310 nan 0.000 0.481 259 A N 3.447 126.241 122.820 -0.042 0.000 2.245 259 A HA -0.030 4.289 4.320 -0.001 0.000 0.217 259 A C 1.957 179.481 177.584 -0.099 0.000 1.171 259 A CA 1.940 53.942 52.037 -0.058 0.000 0.688 259 A CB -1.082 17.885 19.000 -0.055 0.000 0.781 259 A HN 0.769 nan 8.150 nan 0.000 0.479 260 T N -0.022 114.446 114.554 -0.144 0.000 2.881 260 T HA -0.097 4.252 4.350 -0.001 0.000 0.270 260 T C 1.709 176.252 174.700 -0.262 0.000 1.068 260 T CA 1.450 63.440 62.100 -0.184 0.000 1.131 260 T CB -0.018 68.725 68.868 -0.209 0.000 0.871 260 T HN 0.527 nan 8.240 nan 0.000 0.479 261 K N 0.728 120.928 120.400 -0.334 0.000 2.311 261 K HA 0.241 4.560 4.320 -0.001 0.000 0.206 261 K C 1.788 178.180 176.600 -0.347 0.000 1.056 261 K CA 0.497 56.478 56.287 -0.511 0.000 1.051 261 K CB -1.050 30.979 32.500 -0.785 0.000 1.299 261 K HN 0.210 nan 8.250 nan 0.000 0.461 262 F N 1.948 121.848 119.950 -0.084 0.000 2.128 262 F HA 0.024 4.550 4.527 -0.001 0.000 0.295 262 F C 2.504 178.286 175.800 -0.030 0.000 1.100 262 F CA 0.777 58.771 58.000 -0.010 0.000 1.260 262 F CB -0.725 38.305 39.000 0.051 0.000 1.009 262 F HN -0.004 nan 8.300 nan 0.000 0.476 263 L N -0.388 120.910 121.223 0.124 0.000 1.971 263 L HA -0.233 4.106 4.340 -0.001 0.000 0.215 263 L C 2.744 179.631 176.870 0.030 0.000 1.072 263 L CA 1.809 56.668 54.840 0.032 0.000 0.758 263 L CB -1.571 40.461 42.059 -0.045 0.000 0.889 263 L HN 0.298 nan 8.230 nan 0.000 0.433 264 G N -1.459 107.344 108.800 0.005 0.000 2.402 264 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.216 264 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.216 264 G C 1.320 176.304 174.900 0.139 0.000 1.162 264 G CA 0.846 45.963 45.100 0.028 0.000 0.777 264 G HN 0.624 nan 8.290 nan 0.000 0.539 265 G N -0.823 108.004 108.800 0.046 0.000 2.186 265 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.266 265 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.266 265 G C 0.605 175.394 174.900 -0.185 0.000 0.982 265 G CA 1.257 46.336 45.100 -0.034 0.000 0.670 265 G HN 0.728 nan 8.290 nan 0.000 0.533 266 H N -0.788 118.247 119.070 -0.057 0.000 2.767 266 H HA 0.298 4.854 4.556 -0.001 0.000 0.260 266 H C 1.236 176.526 175.328 -0.064 0.000 1.172 266 H CA -0.236 55.785 56.048 -0.045 0.000 1.048 266 H CB 0.286 30.028 29.762 -0.034 0.000 1.697 266 H HN 0.260 nan 8.280 nan 0.000 0.606 267 N N 1.722 120.410 118.700 -0.020 0.000 2.678 267 N HA -0.180 4.559 4.740 -0.001 0.000 0.249 267 N C -0.411 175.066 175.510 -0.056 0.000 1.119 267 N CA 1.604 54.611 53.050 -0.072 0.000 0.718 267 N CB -0.889 37.549 38.487 -0.082 0.000 1.060 267 N HN 0.734 nan 8.380 nan 0.000 0.552 268 D N -1.539 118.845 120.400 -0.026 0.000 2.650 268 D HA 0.389 5.028 4.640 -0.001 0.000 0.265 268 D C -0.049 176.224 176.300 -0.044 0.000 1.339 268 D CA -0.562 53.417 54.000 -0.035 0.000 0.816 268 D CB 0.139 40.930 40.800 -0.015 0.000 1.091 268 D HN 0.055 nan 8.370 nan 0.000 0.483 269 V N -0.121 119.758 119.914 -0.059 0.000 2.963 269 V HA 0.271 4.390 4.120 -0.001 0.000 0.272 269 V C -1.960 174.088 176.094 -0.076 0.000 1.559 269 V CA -0.861 61.404 62.300 -0.059 0.000 0.959 269 V CB 1.694 33.488 31.823 -0.048 0.000 1.202 269 V HN 0.161 nan 8.190 nan 0.000 0.447 270 L N 5.245 126.424 121.223 -0.073 0.000 2.344 270 L HA 1.036 5.375 4.340 -0.001 0.000 0.272 270 L C 0.206 177.034 176.870 -0.070 0.000 1.035 270 L CA -0.138 54.653 54.840 -0.083 0.000 0.807 270 L CB 1.573 43.586 42.059 -0.077 0.000 1.237 270 L HN 1.069 nan 8.230 nan 0.000 0.442 271 A N 0.965 123.739 122.820 -0.077 0.000 2.581 271 A HA 0.691 5.010 4.320 -0.001 0.000 0.294 271 A C -0.760 176.783 177.584 -0.068 0.000 1.035 271 A CA -0.064 51.935 52.037 -0.064 0.000 0.684 271 A CB 1.184 20.149 19.000 -0.058 0.000 1.282 271 A HN 0.791 nan 8.150 nan 0.000 0.417 272 G N -0.999 107.764 108.800 -0.061 0.000 2.537 272 G HA2 0.617 4.576 3.960 -0.001 0.000 0.323 272 G HA3 0.617 4.576 3.960 -0.001 0.000 0.323 272 G C -0.984 173.890 174.900 -0.044 0.000 1.207 272 G CA -0.486 44.578 45.100 -0.060 0.000 0.976 272 G HN 1.414 nan 8.290 nan 0.000 0.487 273 C N -0.134 119.155 119.300 -0.017 0.000 2.782 273 C HA 0.710 5.169 4.460 -0.001 0.000 0.328 273 C C -0.987 174.017 174.990 0.023 0.000 1.145 273 C CA -0.506 58.520 59.018 0.015 0.000 1.358 273 C CB 0.428 28.220 27.740 0.086 0.000 1.841 273 C HN 0.600 nan 8.230 nan 0.000 0.477 274 I N 4.101 124.678 120.570 0.011 0.000 2.590 274 I HA 0.295 4.464 4.170 -0.001 0.000 0.283 274 I C -0.364 175.765 176.117 0.020 0.000 1.154 274 I CA 0.224 61.532 61.300 0.013 0.000 1.067 274 I CB 1.781 39.768 38.000 -0.022 0.000 1.243 274 I HN 0.562 nan 8.210 nan 0.000 0.451 275 S N 3.252 118.980 115.700 0.046 0.000 2.621 275 S HA 1.008 5.478 4.470 -0.001 0.000 0.302 275 S C 0.130 174.754 174.600 0.039 0.000 1.093 275 S CA -0.611 57.614 58.200 0.041 0.000 1.017 275 S CB 2.418 65.651 63.200 0.055 0.000 1.077 275 S HN 0.987 nan 8.310 nan 0.000 0.517 276 G N 0.901 109.721 108.800 0.033 0.000 2.344 276 G HA2 0.390 4.349 3.960 -0.001 0.000 0.282 276 G HA3 0.390 4.349 3.960 -0.001 0.000 0.282 276 G C -3.571 171.346 174.900 0.027 0.000 1.281 276 G CA -0.734 44.387 45.100 0.034 0.000 0.877 276 G HN 0.517 nan 8.290 nan 0.000 0.494 277 P HA 0.331 nan 4.420 nan 0.000 0.275 277 P C 1.071 178.381 177.300 0.016 0.000 1.228 277 P CA -0.456 62.655 63.100 0.019 0.000 0.786 277 P CB 1.805 33.515 31.700 0.015 0.000 0.927 278 L N 2.531 123.764 121.223 0.016 0.000 1.971 278 L HA -0.230 4.109 4.340 -0.001 0.000 0.215 278 L C 2.658 179.534 176.870 0.010 0.000 1.072 278 L CA 2.083 56.932 54.840 0.015 0.000 0.758 278 L CB -0.637 41.432 42.059 0.017 0.000 0.889 278 L HN 0.456 nan 8.230 nan 0.000 0.433 279 K N -0.597 119.807 120.400 0.008 0.000 2.144 279 K HA -0.243 4.076 4.320 -0.001 0.000 0.209 279 K C 1.998 178.600 176.600 0.003 0.000 1.047 279 K CA 1.760 58.049 56.287 0.004 0.000 0.927 279 K CB -0.158 32.343 32.500 0.001 0.000 0.716 279 K HN 0.368 nan 8.250 nan 0.000 0.454 280 L N -0.515 120.712 121.223 0.006 0.000 2.130 280 L HA -0.082 4.257 4.340 -0.001 0.000 0.200 280 L C 2.362 179.234 176.870 0.004 0.000 1.075 280 L CA 0.408 55.252 54.840 0.007 0.000 0.768 280 L CB -0.335 41.732 42.059 0.014 0.000 0.933 280 L HN 0.003 nan 8.230 nan 0.000 0.451 281 V N -0.212 119.705 119.914 0.005 0.000 2.720 281 V HA -0.245 3.874 4.120 -0.001 0.000 0.256 281 V C 2.672 178.758 176.094 -0.013 0.000 1.082 281 V CA 2.102 64.400 62.300 -0.003 0.000 1.101 281 V CB -0.019 31.805 31.823 0.002 0.000 0.693 281 V HN 0.629 nan 8.190 nan 0.000 0.479 282 S N -1.449 114.246 115.700 -0.008 0.000 2.461 282 S HA -0.089 4.381 4.470 -0.001 0.000 0.228 282 S C 1.818 176.401 174.600 -0.030 0.000 1.005 282 S CA 0.899 59.090 58.200 -0.016 0.000 0.942 282 S CB -0.321 62.878 63.200 -0.002 0.000 0.776 282 S HN 0.666 nan 8.310 nan 0.000 0.514 283 E N 1.225 121.415 120.200 -0.018 0.000 2.152 283 E HA 0.066 4.415 4.350 -0.001 0.000 0.192 283 E C 1.872 178.460 176.600 -0.019 0.000 0.983 283 E CA 0.859 57.250 56.400 -0.015 0.000 0.818 283 E CB -0.207 29.491 29.700 -0.003 0.000 0.758 283 E HN 0.673 nan 8.360 nan 0.000 0.467 284 I N 0.291 120.847 120.570 -0.023 0.000 2.480 284 I HA -0.157 4.012 4.170 -0.001 0.000 0.251 284 I C 2.598 178.694 176.117 -0.035 0.000 1.124 284 I CA 0.542 61.828 61.300 -0.023 0.000 1.444 284 I CB -0.169 37.811 38.000 -0.033 0.000 1.098 284 I HN -0.041 nan 8.210 nan 0.000 0.428 285 R N 1.592 122.048 120.500 -0.073 0.000 2.127 285 R HA -0.192 4.147 4.340 -0.001 0.000 0.238 285 R C 1.926 178.033 176.300 -0.321 0.000 1.134 285 R CA 1.783 57.797 56.100 -0.142 0.000 0.975 285 R CB -0.236 29.985 30.300 -0.132 0.000 0.865 285 R HN 0.302 nan 8.270 nan 0.000 0.447 286 N N 0.571 119.148 118.700 -0.205 0.000 2.062 286 N HA -0.163 4.577 4.740 -0.001 0.000 0.191 286 N C 1.515 176.998 175.510 -0.045 0.000 1.042 286 N CA 1.358 54.309 53.050 -0.164 0.000 0.845 286 N CB -0.519 37.932 38.487 -0.059 0.000 1.024 286 N HN 0.209 nan 8.380 nan 0.000 0.424 287 L N 0.693 121.919 121.223 0.006 0.000 2.261 287 L HA -0.136 4.203 4.340 -0.001 0.000 0.216 287 L C 2.016 178.948 176.870 0.104 0.000 1.114 287 L CA 1.658 56.530 54.840 0.054 0.000 0.777 287 L CB -0.707 41.381 42.059 0.048 0.000 0.910 287 L HN 0.284 nan 8.230 nan 0.000 0.440 288 H N -1.404 117.657 119.070 -0.016 0.000 2.395 288 H HA -0.091 4.464 4.556 -0.001 0.000 0.299 288 H C 1.910 177.353 175.328 0.192 0.000 1.070 288 H CA 2.059 58.132 56.048 0.041 0.000 1.356 288 H CB -0.204 29.554 29.762 -0.006 0.000 1.401 288 H HN 0.608 nan 8.280 nan 0.000 0.524 289 H N -1.126 117.981 119.070 0.062 0.000 2.546 289 H HA 0.027 4.583 4.556 -0.001 0.000 0.277 289 H C 1.644 177.056 175.328 0.141 0.000 1.004 289 H CA 0.744 56.868 56.048 0.126 0.000 1.231 289 H CB 0.528 30.397 29.762 0.178 0.000 1.382 289 H HN 0.373 nan 8.280 nan 0.000 0.580 290 I N -0.157 120.526 120.570 0.189 0.000 3.039 290 I HA -0.120 4.049 4.170 -0.001 0.000 0.270 290 I C 1.520 177.688 176.117 0.084 0.000 1.150 290 I CA 0.407 61.788 61.300 0.135 0.000 1.448 290 I CB 0.302 38.364 38.000 0.103 0.000 1.197 290 I HN 0.162 nan 8.210 nan 0.000 0.450 291 L N 0.863 122.125 121.223 0.065 0.000 2.395 291 L HA 0.138 4.477 4.340 -0.001 0.000 0.218 291 L C 1.274 178.152 176.870 0.013 0.000 1.130 291 L CA 0.403 55.272 54.840 0.048 0.000 0.826 291 L CB -0.858 41.241 42.059 0.067 0.000 0.941 291 L HN 0.420 nan 8.230 nan 0.000 0.451 292 G N 1.156 109.928 108.800 -0.048 0.000 2.395 292 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.292 292 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.292 292 G C 0.635 175.489 174.900 -0.078 0.000 0.953 292 G CA 0.300 45.329 45.100 -0.120 0.000 1.207 292 G HN 0.544 nan 8.290 nan 0.000 0.503 293 G N -0.287 108.501 108.800 -0.020 0.000 3.882 293 G HA2 0.681 4.640 3.960 -0.001 0.000 0.283 293 G HA3 0.681 4.640 3.960 -0.001 0.000 0.283 293 G C 0.839 175.849 174.900 0.183 0.000 1.283 293 G CA 0.825 45.981 45.100 0.094 0.000 1.402 293 G HN 1.488 nan 8.290 nan 0.000 0.618 294 A N 0.109 122.967 122.820 0.063 0.000 2.536 294 A HA 0.427 4.746 4.320 -0.001 0.000 0.234 294 A C -0.006 177.612 177.584 0.058 0.000 1.076 294 A CA 0.010 52.101 52.037 0.090 0.000 0.769 294 A CB 0.507 19.484 19.000 -0.039 0.000 1.020 294 A HN 0.817 nan 8.150 nan 0.000 0.508 295 L N 1.820 123.071 121.223 0.047 0.000 2.307 295 L HA 0.323 4.663 4.340 -0.001 0.000 0.284 295 L C 0.349 177.203 176.870 -0.028 0.000 1.023 295 L CA -0.468 54.374 54.840 0.003 0.000 0.810 295 L CB 1.052 43.110 42.059 -0.001 0.000 1.231 295 L HN 0.824 nan 8.230 nan 0.000 0.423 296 N N 5.303 123.982 118.700 -0.034 0.000 2.513 296 N HA 0.123 4.863 4.740 -0.001 0.000 0.268 296 N C -1.952 173.538 175.510 -0.034 0.000 1.180 296 N CA -1.128 51.895 53.050 -0.045 0.000 0.948 296 N CB 1.714 40.176 38.487 -0.042 0.000 1.083 296 N HN 0.469 nan 8.380 nan 0.000 0.455 297 P HA -0.112 nan 4.420 nan 0.000 0.216 297 P C 0.716 178.024 177.300 0.013 0.000 1.150 297 P CA 1.237 64.324 63.100 -0.021 0.000 0.843 297 P CB 0.240 31.916 31.700 -0.039 0.000 0.787 298 N N -0.705 117.994 118.700 -0.002 0.000 2.309 298 N HA -0.091 4.649 4.740 -0.001 0.000 0.182 298 N C 1.620 177.160 175.510 0.050 0.000 1.018 298 N CA 1.385 54.448 53.050 0.022 0.000 0.876 298 N CB -0.425 38.055 38.487 -0.011 0.000 0.972 298 N HN 0.127 nan 8.380 nan 0.000 0.434 299 A N 1.200 124.029 122.820 0.015 0.000 1.898 299 A HA 0.195 4.514 4.320 -0.001 0.000 0.214 299 A C 2.399 179.985 177.584 0.002 0.000 1.183 299 A CA 1.305 53.342 52.037 -0.000 0.000 0.622 299 A CB -0.641 18.347 19.000 -0.020 0.000 0.824 299 A HN 0.258 nan 8.150 nan 0.000 0.444 300 A N -1.435 121.390 122.820 0.009 0.000 1.978 300 A HA -0.170 4.150 4.320 -0.001 0.000 0.220 300 A C 2.119 179.714 177.584 0.017 0.000 1.170 300 A CA 1.800 53.838 52.037 0.002 0.000 0.636 300 A CB -0.759 18.244 19.000 0.004 0.000 0.810 300 A HN 0.738 nan 8.150 nan 0.000 0.448 301 Y N -0.008 120.261 120.300 -0.052 0.000 2.220 301 Y HA 0.005 4.554 4.550 -0.001 0.000 0.291 301 Y C 1.918 177.781 175.900 -0.062 0.000 1.129 301 Y CA 1.380 59.449 58.100 -0.052 0.000 1.161 301 Y CB -0.182 38.249 38.460 -0.049 0.000 0.997 301 Y HN 0.190 nan 8.280 nan 0.000 0.522 302 L N -0.303 120.898 121.223 -0.036 0.000 2.191 302 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 302 L C 2.106 178.865 176.870 -0.185 0.000 1.103 302 L CA 1.254 56.020 54.840 -0.123 0.000 0.769 302 L CB -0.367 41.668 42.059 -0.040 0.000 0.908 302 L HN 0.352 nan 8.230 nan 0.000 0.438 303 I N -0.735 119.748 120.570 -0.145 0.000 2.339 303 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 303 I C 2.345 178.363 176.117 -0.165 0.000 1.096 303 I CA 0.838 62.066 61.300 -0.120 0.000 1.408 303 I CB -0.011 37.940 38.000 -0.083 0.000 1.092 303 I HN 0.099 nan 8.210 nan 0.000 0.423 304 I N 0.568 121.011 120.570 -0.213 0.000 2.194 304 I HA -0.357 3.812 4.170 -0.001 0.000 0.246 304 I C 2.790 178.728 176.117 -0.299 0.000 1.093 304 I CA 1.482 62.641 61.300 -0.235 0.000 1.355 304 I CB -0.431 37.424 38.000 -0.241 0.000 1.046 304 I HN 0.236 nan 8.210 nan 0.000 0.413 305 R N 0.836 121.058 120.500 -0.464 0.000 2.075 305 R HA -0.128 4.211 4.340 -0.001 0.000 0.232 305 R C 2.324 178.486 176.300 -0.230 0.000 1.126 305 R CA 1.561 57.411 56.100 -0.417 0.000 0.963 305 R CB -0.488 29.476 30.300 -0.560 0.000 0.858 305 R HN 0.427 nan 8.270 nan 0.000 0.435 306 G N 0.333 109.016 108.800 -0.194 0.000 2.448 306 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.219 306 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.219 306 G C 1.326 176.252 174.900 0.043 0.000 1.127 306 G CA 0.406 45.488 45.100 -0.031 0.000 0.766 306 G HN 0.258 nan 8.290 nan 0.000 0.552 307 M N 0.242 119.823 119.600 -0.031 0.000 2.619 307 M HA 0.111 4.591 4.480 -0.001 0.000 0.251 307 M C 1.799 178.096 176.300 -0.005 0.000 1.106 307 M CA 0.457 55.748 55.300 -0.016 0.000 1.086 307 M CB 0.164 32.725 32.600 -0.065 0.000 1.465 307 M HN 0.050 nan 8.290 nan 0.000 0.506 308 K N 0.042 120.431 120.400 -0.018 0.000 2.439 308 K HA -0.024 4.296 4.320 -0.001 0.000 0.197 308 K C 1.309 177.987 176.600 0.131 0.000 1.041 308 K CA 1.297 57.582 56.287 -0.003 0.000 0.970 308 K CB -0.208 32.265 32.500 -0.044 0.000 0.773 308 K HN 0.388 nan 8.250 nan 0.000 0.479 309 T N -2.460 112.188 114.554 0.156 0.000 3.337 309 T HA 0.129 4.478 4.350 -0.001 0.000 0.299 309 T C 1.195 176.003 174.700 0.181 0.000 0.998 309 T CA -0.425 61.781 62.100 0.176 0.000 0.948 309 T CB -0.004 68.920 68.868 0.092 0.000 1.170 309 T HN -0.097 nan 8.240 nan 0.000 0.508 310 L N 3.021 124.386 121.223 0.237 0.000 1.989 310 L HA -0.109 4.230 4.340 -0.001 0.000 0.211 310 L C 2.706 179.694 176.870 0.195 0.000 1.071 310 L CA 2.423 57.366 54.840 0.172 0.000 0.749 310 L CB -0.807 41.312 42.059 0.100 0.000 0.890 310 L HN 0.652 nan 8.230 nan 0.000 0.431 311 H N -0.539 118.535 119.070 0.007 0.000 2.319 311 H HA -0.169 4.386 4.556 -0.001 0.000 0.299 311 H C 2.193 177.531 175.328 0.018 0.000 1.092 311 H CA 2.093 58.144 56.048 0.005 0.000 1.302 311 H CB -1.371 28.392 29.762 0.002 0.000 1.373 311 H HN 0.425 nan 8.280 nan 0.000 0.497 312 L N 0.213 121.081 121.223 -0.593 0.000 2.042 312 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 312 L C 3.105 179.908 176.870 -0.112 0.000 1.076 312 L CA 1.564 56.183 54.840 -0.368 0.000 0.749 312 L CB -0.503 41.332 42.059 -0.375 0.000 0.893 312 L HN 0.186 nan 8.230 nan 0.000 0.432 313 R N -0.187 120.288 120.500 -0.041 0.000 2.061 313 R HA -0.102 4.238 4.340 -0.001 0.000 0.230 313 R C 2.332 178.680 176.300 0.080 0.000 1.140 313 R CA 1.281 57.404 56.100 0.038 0.000 0.940 313 R CB -0.638 29.702 30.300 0.066 0.000 0.839 313 R HN 0.126 nan 8.270 nan 0.000 0.429 314 V N 1.737 121.696 119.914 0.075 0.000 2.324 314 V HA -0.316 3.804 4.120 -0.001 0.000 0.250 314 V C 2.402 178.516 176.094 0.034 0.000 1.060 314 V CA 1.850 64.176 62.300 0.043 0.000 1.042 314 V CB -0.608 31.202 31.823 -0.023 0.000 0.650 314 V HN 0.403 nan 8.190 nan 0.000 0.450 315 Q N -0.485 119.326 119.800 0.018 0.000 2.030 315 Q HA -0.343 3.996 4.340 -0.001 0.000 0.204 315 Q C 2.385 178.402 176.000 0.029 0.000 0.986 315 Q CA 2.348 58.157 55.803 0.010 0.000 0.843 315 Q CB -0.247 28.485 28.738 -0.009 0.000 0.904 315 Q HN 0.730 nan 8.270 nan 0.000 0.420 316 Q N 0.597 120.419 119.800 0.038 0.000 2.124 316 Q HA -0.200 4.139 4.340 -0.001 0.000 0.202 316 Q C 1.944 178.008 176.000 0.105 0.000 0.977 316 Q CA 1.633 57.471 55.803 0.059 0.000 0.850 316 Q CB 0.083 28.858 28.738 0.061 0.000 0.901 316 Q HN 0.369 nan 8.270 nan 0.000 0.429 317 Q N -0.225 119.665 119.800 0.149 0.000 2.046 317 Q HA -0.137 4.202 4.340 -0.001 0.000 0.200 317 Q C 1.890 178.003 176.000 0.187 0.000 0.975 317 Q CA 1.278 57.218 55.803 0.229 0.000 0.836 317 Q CB -0.315 28.625 28.738 0.336 0.000 0.896 317 Q HN 0.436 nan 8.270 nan 0.000 0.428 318 N N 0.885 119.670 118.700 0.142 0.000 2.060 318 N HA -0.139 4.600 4.740 -0.001 0.000 0.195 318 N C 1.883 177.467 175.510 0.124 0.000 1.028 318 N CA 1.705 54.844 53.050 0.147 0.000 0.861 318 N CB -0.368 38.160 38.487 0.068 0.000 1.029 318 N HN 0.144 nan 8.380 nan 0.000 0.428 319 S N 0.177 115.909 115.700 0.054 0.000 2.380 319 S HA -0.097 4.372 4.470 -0.001 0.000 0.213 319 S C 2.047 176.614 174.600 -0.054 0.000 1.037 319 S CA 1.690 59.883 58.200 -0.012 0.000 1.034 319 S CB -1.093 62.077 63.200 -0.050 0.000 1.022 319 S HN 0.331 nan 8.310 nan 0.000 0.418 320 T N 2.782 117.327 114.554 -0.014 0.000 2.736 320 T HA -0.288 4.061 4.350 -0.001 0.000 0.265 320 T C 1.913 176.424 174.700 -0.314 0.000 1.031 320 T CA 1.649 63.764 62.100 0.024 0.000 1.155 320 T CB -0.831 68.108 68.868 0.119 0.000 0.849 320 T HN 0.516 nan 8.240 nan 0.000 0.471 321 A N 1.146 123.807 122.820 -0.265 0.000 1.825 321 A HA 0.033 4.352 4.320 -0.001 0.000 0.214 321 A C 2.230 179.465 177.584 -0.582 0.000 1.206 321 A CA 1.572 53.343 52.037 -0.443 0.000 0.609 321 A CB -1.059 17.952 19.000 0.020 0.000 0.851 321 A HN 0.385 nan 8.150 nan 0.000 0.445 322 L N 0.055 121.109 121.223 -0.282 0.000 1.963 322 L HA -0.243 4.096 4.340 -0.001 0.000 0.220 322 L C 2.476 179.220 176.870 -0.209 0.000 1.076 322 L CA 2.439 57.185 54.840 -0.156 0.000 0.772 322 L CB -0.887 41.282 42.059 0.185 0.000 0.892 322 L HN 0.412 nan 8.230 nan 0.000 0.435 323 R N -1.542 118.861 120.500 -0.163 0.000 2.119 323 R HA -0.217 4.122 4.340 -0.001 0.000 0.246 323 R C 2.124 178.386 176.300 -0.063 0.000 1.146 323 R CA 1.980 57.996 56.100 -0.140 0.000 0.962 323 R CB -0.380 29.739 30.300 -0.301 0.000 0.863 323 R HN 0.412 nan 8.270 nan 0.000 0.442 324 M N -0.591 118.914 119.600 -0.160 0.000 2.254 324 M HA -0.018 4.461 4.480 -0.001 0.000 0.265 324 M C 2.297 178.425 176.300 -0.288 0.000 1.066 324 M CA 1.074 56.213 55.300 -0.268 0.000 1.123 324 M CB -0.973 31.207 32.600 -0.700 0.000 1.388 324 M HN 0.139 nan 8.290 nan 0.000 0.425 325 A N 0.947 123.554 122.820 -0.356 0.000 1.842 325 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 325 A C 1.985 179.464 177.584 -0.175 0.000 1.206 325 A CA 2.118 53.983 52.037 -0.285 0.000 0.630 325 A CB -0.925 17.839 19.000 -0.393 0.000 0.839 325 A HN 0.587 nan 8.150 nan 0.000 0.447 326 E N -0.229 119.887 120.200 -0.141 0.000 2.086 326 E HA -0.256 4.093 4.350 -0.001 0.000 0.205 326 E C 2.023 178.570 176.600 -0.090 0.000 1.027 326 E CA 1.560 57.900 56.400 -0.099 0.000 0.830 326 E CB -0.582 29.072 29.700 -0.078 0.000 0.751 326 E HN 0.699 nan 8.360 nan 0.000 0.456 327 I N 1.132 121.653 120.570 -0.082 0.000 2.151 327 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 327 I C 2.617 178.685 176.117 -0.081 0.000 1.080 327 I CA 1.254 62.519 61.300 -0.059 0.000 1.339 327 I CB -0.333 37.641 38.000 -0.043 0.000 1.039 327 I HN 0.122 nan 8.210 nan 0.000 0.409 328 L N 0.233 121.356 121.223 -0.167 0.000 1.976 328 L HA -0.242 4.098 4.340 -0.001 0.000 0.209 328 L C 2.599 179.383 176.870 -0.144 0.000 1.071 328 L CA 1.696 56.390 54.840 -0.243 0.000 0.746 328 L CB -0.742 41.044 42.059 -0.454 0.000 0.890 328 L HN 0.272 nan 8.230 nan 0.000 0.432 329 E N 0.610 120.731 120.200 -0.132 0.000 2.233 329 E HA -0.247 4.103 4.350 -0.001 0.000 0.199 329 E C 1.465 178.013 176.600 -0.087 0.000 1.004 329 E CA 1.305 57.637 56.400 -0.114 0.000 0.819 329 E CB 0.029 29.655 29.700 -0.124 0.000 0.738 329 E HN 0.460 nan 8.360 nan 0.000 0.478 330 A N 0.205 122.986 122.820 -0.065 0.000 2.507 330 A HA 0.081 4.400 4.320 -0.001 0.000 0.270 330 A C -0.131 177.432 177.584 -0.035 0.000 1.318 330 A CA -0.393 51.611 52.037 -0.055 0.000 0.924 330 A CB -0.067 18.898 19.000 -0.058 0.000 1.061 330 A HN 0.322 nan 8.150 nan 0.000 0.516 331 H N 0.890 119.892 119.070 -0.114 0.000 2.463 331 H HA 0.294 4.849 4.556 -0.001 0.000 0.332 331 H C -1.753 173.521 175.328 -0.090 0.000 1.127 331 H CA -1.493 54.489 56.048 -0.110 0.000 1.238 331 H CB 2.120 31.791 29.762 -0.151 0.000 1.478 331 H HN 0.094 nan 8.280 nan 0.000 0.499 332 P HA -0.086 nan 4.420 nan 0.000 0.217 332 P C 0.580 177.922 177.300 0.070 0.000 1.150 332 P CA 1.149 64.196 63.100 -0.087 0.000 0.832 332 P CB 0.518 32.112 31.700 -0.176 0.000 0.787 333 K N -0.553 120.027 120.400 0.300 0.000 2.505 333 K HA 0.153 4.472 4.320 -0.001 0.000 0.192 333 K C 0.026 176.666 176.600 0.067 0.000 1.025 333 K CA 0.079 56.473 56.287 0.179 0.000 1.086 333 K CB 0.120 32.716 32.500 0.159 0.000 0.840 333 K HN -0.006 nan 8.250 nan 0.000 0.514 334 V N 1.141 121.103 119.914 0.080 0.000 2.334 334 V HA 0.222 4.341 4.120 -0.001 0.000 0.281 334 V C 0.959 177.084 176.094 0.053 0.000 1.016 334 V CA -0.659 61.654 62.300 0.022 0.000 0.832 334 V CB 1.317 33.087 31.823 -0.087 0.000 0.999 334 V HN 0.157 nan 8.190 nan 0.000 0.439 335 R N 2.609 123.163 120.500 0.090 0.000 2.064 335 R HA -0.035 4.305 4.340 -0.001 0.000 0.228 335 R C 0.756 177.107 176.300 0.084 0.000 1.144 335 R CA 1.299 57.450 56.100 0.086 0.000 0.932 335 R CB 0.132 30.499 30.300 0.113 0.000 0.833 335 R HN 0.753 nan 8.270 nan 0.000 0.429 336 H N -1.108 117.975 119.070 0.023 0.000 2.928 336 H HA 0.454 5.009 4.556 -0.001 0.000 0.371 336 H C -1.706 173.580 175.328 -0.071 0.000 1.186 336 H CA -0.769 55.225 56.048 -0.090 0.000 1.134 336 H CB 2.076 31.724 29.762 -0.191 0.000 1.824 336 H HN -0.039 nan 8.280 nan 0.000 0.554 337 V N 4.465 124.349 119.914 -0.050 0.000 2.623 337 V HA 0.231 4.350 4.120 -0.001 0.000 0.304 337 V C -1.270 174.883 176.094 0.098 0.000 1.054 337 V CA -0.676 61.701 62.300 0.128 0.000 0.882 337 V CB 1.422 33.267 31.823 0.036 0.000 1.002 337 V HN 0.570 nan 8.190 nan 0.000 0.424 338 Y N 4.705 125.288 120.300 0.471 0.000 2.328 338 Y HA 0.746 5.295 4.550 -0.001 0.000 0.337 338 Y C -0.539 175.643 175.900 0.469 0.000 1.008 338 Y CA -0.797 57.570 58.100 0.445 0.000 1.129 338 Y CB 1.334 40.038 38.460 0.405 0.000 1.185 338 Y HN 0.636 nan 8.280 nan 0.000 0.476 339 Y N 4.866 125.396 120.300 0.383 0.000 2.294 339 Y HA 0.269 4.818 4.550 -0.001 0.000 0.316 339 Y C -2.577 173.280 175.900 -0.072 0.000 1.265 339 Y CA -2.792 55.401 58.100 0.156 0.000 1.149 339 Y CB 2.005 40.521 38.460 0.095 0.000 1.293 339 Y HN 0.275 nan 8.280 nan 0.000 0.416 340 P HA -0.039 nan 4.420 nan 0.000 0.226 340 P C 1.198 177.902 177.300 -0.994 0.000 1.146 340 P CA 1.995 64.528 63.100 -0.944 0.000 0.773 340 P CB 0.291 31.610 31.700 -0.634 0.000 0.772 341 G N -0.838 107.239 108.800 -1.204 0.000 2.426 341 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.214 341 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.214 341 G C 0.588 175.068 174.900 -0.701 0.000 1.156 341 G CA -0.056 44.308 45.100 -1.227 0.000 0.802 341 G HN 0.186 nan 8.290 nan 0.000 0.534 342 L N 0.624 121.644 121.223 -0.339 0.000 2.479 342 L HA 0.047 4.386 4.340 -0.001 0.000 0.270 342 L C 1.763 178.234 176.870 -0.665 0.000 1.236 342 L CA -0.179 54.461 54.840 -0.334 0.000 0.823 342 L CB 0.502 42.506 42.059 -0.092 0.000 1.098 342 L HN 0.220 nan 8.230 nan 0.000 0.500 343 Q N 0.454 119.978 119.800 -0.459 0.000 2.331 343 Q HA -0.059 4.280 4.340 -0.001 0.000 0.203 343 Q C 2.024 177.962 176.000 -0.103 0.000 0.944 343 Q CA 1.067 56.675 55.803 -0.325 0.000 0.892 343 Q CB 0.206 28.860 28.738 -0.140 0.000 0.983 343 Q HN 0.812 nan 8.270 nan 0.000 0.482 344 S N 0.220 115.857 115.700 -0.106 0.000 2.383 344 S HA -0.121 4.349 4.470 -0.001 0.000 0.227 344 S C 0.974 175.592 174.600 0.029 0.000 1.026 344 S CA 0.383 58.548 58.200 -0.058 0.000 0.981 344 S CB -0.540 62.571 63.200 -0.148 0.000 0.818 344 S HN 0.418 nan 8.310 nan 0.000 0.472 345 H N 4.083 123.140 119.070 -0.022 0.000 3.157 345 H HA 0.030 4.585 4.556 -0.001 0.000 0.299 345 H C -1.767 173.612 175.328 0.084 0.000 0.961 345 H CA -1.032 55.046 56.048 0.049 0.000 1.428 345 H CB 0.695 30.466 29.762 0.015 0.000 1.459 345 H HN 0.023 nan 8.280 nan 0.000 0.566 346 P HA -0.194 nan 4.420 nan 0.000 0.218 346 P C 0.535 177.909 177.300 0.124 0.000 1.152 346 P CA 1.589 64.701 63.100 0.021 0.000 0.857 346 P CB 0.293 31.941 31.700 -0.086 0.000 0.787 347 E N -2.348 117.940 120.200 0.146 0.000 2.685 347 E HA 0.021 4.370 4.350 -0.001 0.000 0.208 347 E C 0.977 177.437 176.600 -0.234 0.000 0.996 347 E CA -0.230 56.015 56.400 -0.259 0.000 1.054 347 E CB -1.059 28.580 29.700 -0.101 0.000 1.075 347 E HN 0.375 nan 8.360 nan 0.000 0.460 348 H N 2.572 121.627 119.070 -0.026 0.000 2.518 348 H HA -0.151 4.404 4.556 -0.001 0.000 0.292 348 H C 1.855 177.144 175.328 -0.065 0.000 1.068 348 H CA 2.282 58.275 56.048 -0.091 0.000 1.275 348 H CB -0.053 29.692 29.762 -0.028 0.000 1.375 348 H HN 0.384 nan 8.280 nan 0.000 0.563 349 H N -1.654 117.352 119.070 -0.107 0.000 2.470 349 H HA -0.015 4.541 4.556 -0.001 0.000 0.289 349 H C 2.091 177.359 175.328 -0.100 0.000 1.033 349 H CA 1.127 57.084 56.048 -0.152 0.000 1.331 349 H CB -0.382 29.354 29.762 -0.044 0.000 1.414 349 H HN 0.424 nan 8.280 nan 0.000 0.545 350 I N 1.623 121.990 120.570 -0.339 0.000 2.406 350 I HA -0.090 4.079 4.170 -0.001 0.000 0.249 350 I C 2.892 178.958 176.117 -0.086 0.000 1.122 350 I CA 0.918 62.127 61.300 -0.152 0.000 1.431 350 I CB -0.207 37.684 38.000 -0.183 0.000 1.087 350 I HN 0.289 nan 8.210 nan 0.000 0.424 351 A N 0.799 123.559 122.820 -0.101 0.000 1.908 351 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 351 A C 2.258 179.947 177.584 0.175 0.000 1.181 351 A CA 1.831 53.906 52.037 0.064 0.000 0.627 351 A CB -0.437 18.614 19.000 0.085 0.000 0.818 351 A HN 0.344 nan 8.150 nan 0.000 0.445 352 K N -0.062 120.370 120.400 0.053 0.000 2.103 352 K HA -0.095 4.224 4.320 -0.001 0.000 0.204 352 K C 2.054 178.660 176.600 0.009 0.000 1.052 352 K CA 1.462 57.793 56.287 0.072 0.000 0.945 352 K CB -0.113 32.367 32.500 -0.032 0.000 0.722 352 K HN 0.664 nan 8.250 nan 0.000 0.443 353 K N 1.543 121.938 120.400 -0.009 0.000 2.288 353 K HA -0.163 4.156 4.320 -0.001 0.000 0.201 353 K C 1.844 178.439 176.600 -0.009 0.000 1.048 353 K CA 1.479 57.764 56.287 -0.003 0.000 0.956 353 K CB 0.171 32.677 32.500 0.011 0.000 0.746 353 K HN 0.282 nan 8.250 nan 0.000 0.461 354 Q N -0.370 119.422 119.800 -0.014 0.000 2.245 354 Q HA 0.248 4.587 4.340 -0.001 0.000 0.250 354 Q C 0.214 176.190 176.000 -0.041 0.000 0.830 354 Q CA -0.351 55.440 55.803 -0.021 0.000 0.950 354 Q CB 0.305 29.036 28.738 -0.013 0.000 1.124 354 Q HN 0.160 nan 8.270 nan 0.000 0.502 355 M N 0.892 120.455 119.600 -0.062 0.000 2.644 355 M HA 0.371 4.850 4.480 -0.001 0.000 0.316 355 M C 0.330 176.493 176.300 -0.229 0.000 1.200 355 M CA -0.318 54.900 55.300 -0.136 0.000 0.944 355 M CB 2.064 34.570 32.600 -0.156 0.000 1.691 355 M HN 0.119 nan 8.290 nan 0.000 0.471 356 T N -2.459 111.933 114.554 -0.270 0.000 2.985 356 T HA 0.398 4.747 4.350 -0.001 0.000 0.254 356 T C 0.417 174.862 174.700 -0.424 0.000 1.021 356 T CA 0.218 62.152 62.100 -0.276 0.000 0.957 356 T CB 0.262 69.037 68.868 -0.156 0.000 1.047 356 T HN 0.840 nan 8.240 nan 0.000 0.511 357 G N -0.210 108.275 108.800 -0.524 0.000 2.672 357 G HA2 0.561 4.520 3.960 -0.001 0.000 0.292 357 G HA3 0.561 4.520 3.960 -0.001 0.000 0.292 357 G C -0.870 173.622 174.900 -0.681 0.000 1.375 357 G CA -0.812 43.965 45.100 -0.539 0.000 0.890 357 G HN 0.079 nan 8.290 nan 0.000 0.476 358 F N 0.725 120.645 119.950 -0.051 0.000 2.661 358 F HA 0.506 5.033 4.527 -0.001 0.000 0.306 358 F C 1.452 177.173 175.800 -0.131 0.000 1.094 358 F CA -0.056 57.820 58.000 -0.207 0.000 1.254 358 F CB 0.503 39.222 39.000 -0.469 0.000 1.040 358 F HN 1.034 nan 8.300 nan 0.000 0.562 359 G N 0.160 109.038 108.800 0.130 0.000 2.710 359 G HA2 0.083 4.043 3.960 -0.001 0.000 0.668 359 G HA3 0.083 4.043 3.960 -0.001 0.000 0.668 359 G C 0.649 175.794 174.900 0.409 0.000 1.320 359 G CA -0.532 44.679 45.100 0.185 0.000 0.860 359 G HN 0.510 nan 8.290 nan 0.000 0.538 360 G N -0.634 108.460 108.800 0.489 0.000 3.324 360 G HA2 0.690 4.650 3.960 -0.001 0.000 0.251 360 G HA3 0.690 4.650 3.960 -0.001 0.000 0.251 360 G C 0.555 175.878 174.900 0.705 0.000 1.072 360 G CA 1.329 46.793 45.100 0.607 0.000 0.787 360 G HN 1.918 nan 8.290 nan 0.000 0.537 361 A N 0.363 123.581 122.820 0.663 0.000 2.292 361 A HA 0.740 5.059 4.320 -0.001 0.000 0.319 361 A C -0.994 176.921 177.584 0.551 0.000 1.206 361 A CA -0.406 51.956 52.037 0.542 0.000 0.835 361 A CB 1.706 20.953 19.000 0.411 0.000 1.164 361 A HN 0.297 nan 8.150 nan 0.000 0.505 362 V N 2.231 122.474 119.914 0.549 0.000 2.525 362 V HA 0.452 4.571 4.120 -0.001 0.000 0.299 362 V C -0.074 176.337 176.094 0.529 0.000 1.034 362 V CA -0.474 62.153 62.300 0.545 0.000 0.863 362 V CB 1.927 34.051 31.823 0.501 0.000 0.999 362 V HN 0.876 nan 8.190 nan 0.000 0.423 363 S N 5.323 121.314 115.700 0.485 0.000 2.451 363 S HA 0.900 5.369 4.470 -0.001 0.000 0.301 363 S C -0.727 174.277 174.600 0.674 0.000 1.116 363 S CA -0.462 57.971 58.200 0.389 0.000 1.093 363 S CB 1.033 64.333 63.200 0.167 0.000 1.017 363 S HN 0.672 nan 8.310 nan 0.000 0.482 364 F N -0.397 119.804 119.950 0.419 0.000 2.645 364 F HA 0.669 5.195 4.527 -0.001 0.000 0.310 364 F C -0.892 175.100 175.800 0.319 0.000 1.102 364 F CA -1.200 57.029 58.000 0.382 0.000 0.952 364 F CB 1.092 40.225 39.000 0.221 0.000 1.326 364 F HN 0.363 nan 8.300 nan 0.000 0.456 365 E N 2.069 122.547 120.200 0.464 0.000 2.133 365 E HA 0.509 4.858 4.350 -0.001 0.000 0.274 365 E C -0.887 175.875 176.600 0.271 0.000 0.930 365 E CA -1.084 55.493 56.400 0.295 0.000 0.770 365 E CB 2.619 32.487 29.700 0.280 0.000 1.104 365 E HN 0.473 nan 8.360 nan 0.000 0.403 366 V N 2.152 122.183 119.914 0.195 0.000 3.003 366 V HA -0.052 4.067 4.120 -0.001 0.000 0.305 366 V C 0.338 176.485 176.094 0.089 0.000 1.078 366 V CA 0.008 62.375 62.300 0.113 0.000 1.083 366 V CB 1.145 32.998 31.823 0.048 0.000 1.039 366 V HN 0.711 nan 8.190 nan 0.000 0.481 367 D N 1.867 122.299 120.400 0.053 0.000 2.558 367 D HA 0.497 5.136 4.640 -0.001 0.000 0.221 367 D C 0.303 176.635 176.300 0.054 0.000 1.143 367 D CA 0.961 54.994 54.000 0.055 0.000 1.010 367 D CB -0.333 40.493 40.800 0.045 0.000 1.068 367 D HN 0.759 nan 8.370 nan 0.000 0.511 368 G N 1.619 110.459 108.800 0.065 0.000 2.529 368 G HA2 0.317 4.276 3.960 -0.001 0.000 0.238 368 G HA3 0.317 4.276 3.960 -0.001 0.000 0.238 368 G C -1.440 173.503 174.900 0.072 0.000 1.207 368 G CA -0.461 44.678 45.100 0.065 0.000 0.928 368 G HN 0.342 nan 8.290 nan 0.000 0.495 369 D N -0.958 119.488 120.400 0.076 0.000 2.687 369 D HA 0.400 5.039 4.640 -0.001 0.000 0.264 369 D C 1.559 177.915 176.300 0.093 0.000 1.091 369 D CA -0.842 53.206 54.000 0.081 0.000 1.123 369 D CB 0.629 41.472 40.800 0.072 0.000 1.407 369 D HN 0.391 nan 8.370 nan 0.000 0.591 370 L N -0.281 121.005 121.223 0.104 0.000 2.010 370 L HA -0.200 4.140 4.340 -0.001 0.000 0.219 370 L C 1.979 178.905 176.870 0.092 0.000 1.077 370 L CA 1.720 56.630 54.840 0.117 0.000 0.773 370 L CB -0.643 41.517 42.059 0.169 0.000 0.892 370 L HN 0.458 nan 8.230 nan 0.000 0.436 371 L N -0.658 120.617 121.223 0.088 0.000 2.017 371 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 371 L C 2.556 179.471 176.870 0.074 0.000 1.073 371 L CA 2.136 57.018 54.840 0.071 0.000 0.745 371 L CB -1.346 40.754 42.059 0.067 0.000 0.894 371 L HN 0.346 nan 8.230 nan 0.000 0.432 372 T N -0.860 113.744 114.554 0.083 0.000 2.737 372 T HA -0.148 4.201 4.350 -0.001 0.000 0.265 372 T C 1.827 176.606 174.700 0.132 0.000 1.038 372 T CA 1.861 64.018 62.100 0.094 0.000 1.144 372 T CB -0.165 68.752 68.868 0.082 0.000 0.866 372 T HN 0.348 nan 8.240 nan 0.000 0.434 373 T N 2.219 116.853 114.554 0.135 0.000 2.665 373 T HA -0.135 4.215 4.350 -0.001 0.000 0.268 373 T C 2.336 177.156 174.700 0.200 0.000 1.035 373 T CA 1.315 63.528 62.100 0.190 0.000 1.151 373 T CB -0.634 68.320 68.868 0.144 0.000 0.862 373 T HN 0.434 nan 8.240 nan 0.000 0.438 374 A N 1.671 124.555 122.820 0.107 0.000 1.883 374 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 374 A C 2.233 179.850 177.584 0.056 0.000 1.186 374 A CA 1.991 54.057 52.037 0.047 0.000 0.624 374 A CB -0.633 18.374 19.000 0.012 0.000 0.822 374 A HN 0.460 nan 8.150 nan 0.000 0.444 375 K N -1.469 118.984 120.400 0.088 0.000 2.160 375 K HA -0.206 4.114 4.320 -0.001 0.000 0.206 375 K C 1.759 178.438 176.600 0.132 0.000 1.047 375 K CA 1.771 58.111 56.287 0.088 0.000 0.930 375 K CB -0.321 32.236 32.500 0.095 0.000 0.720 375 K HN 0.489 nan 8.250 nan 0.000 0.450 376 F N 1.201 121.174 119.950 0.038 0.000 2.060 376 F HA -0.179 4.347 4.527 -0.001 0.000 0.295 376 F C 1.995 177.827 175.800 0.053 0.000 1.120 376 F CA 1.657 59.690 58.000 0.055 0.000 1.205 376 F CB -0.997 38.055 39.000 0.087 0.000 0.986 376 F HN -0.121 nan 8.300 nan 0.000 0.470 377 V N 0.056 119.724 119.914 -0.410 0.000 2.594 377 V HA -0.218 3.901 4.120 -0.001 0.000 0.253 377 V C 1.782 177.701 176.094 -0.291 0.000 1.069 377 V CA 2.635 64.622 62.300 -0.521 0.000 1.082 377 V CB -0.918 30.731 31.823 -0.289 0.000 0.680 377 V HN 0.322 nan 8.190 nan 0.000 0.469 378 D N 0.781 121.087 120.400 -0.156 0.000 2.269 378 D HA 0.092 4.731 4.640 -0.001 0.000 0.208 378 D C 2.171 178.417 176.300 -0.090 0.000 0.963 378 D CA 1.497 55.436 54.000 -0.101 0.000 0.864 378 D CB -0.151 40.619 40.800 -0.050 0.000 0.936 378 D HN 0.633 nan 8.370 nan 0.000 0.505 379 A N 0.111 122.878 122.820 -0.088 0.000 2.016 379 A HA 0.060 4.379 4.320 -0.001 0.000 0.217 379 A C 1.140 178.683 177.584 -0.069 0.000 1.162 379 A CA 0.123 52.136 52.037 -0.040 0.000 0.662 379 A CB -0.390 18.637 19.000 0.044 0.000 0.812 379 A HN 0.162 nan 8.150 nan 0.000 0.450 380 L N -0.211 120.917 121.223 -0.157 0.000 2.499 380 L HA 0.024 4.363 4.340 -0.001 0.000 0.281 380 L C 1.292 178.101 176.870 -0.103 0.000 1.234 380 L CA 0.145 54.908 54.840 -0.129 0.000 0.839 380 L CB 0.312 42.253 42.059 -0.197 0.000 1.104 380 L HN 0.254 nan 8.230 nan 0.000 0.500 381 K N 1.889 122.242 120.400 -0.079 0.000 2.464 381 K HA 0.270 4.589 4.320 -0.001 0.000 0.206 381 K C 1.399 177.921 176.600 -0.131 0.000 1.186 381 K CA 0.246 56.479 56.287 -0.091 0.000 0.990 381 K CB 0.885 33.351 32.500 -0.056 0.000 1.003 381 K HN 0.548 nan 8.250 nan 0.000 0.562 382 I N 2.049 122.545 120.570 -0.123 0.000 2.729 382 I HA 0.032 4.201 4.170 -0.001 0.000 0.256 382 I C -1.536 174.409 176.117 -0.286 0.000 1.115 382 I CA -0.325 60.877 61.300 -0.163 0.000 1.446 382 I CB -0.623 37.339 38.000 -0.063 0.000 1.176 382 I HN -0.049 nan 8.210 nan 0.000 0.446 383 P HA 0.056 nan 4.420 nan 0.000 0.277 383 P C -1.374 175.699 177.300 -0.379 0.000 1.240 383 P CA 0.253 63.150 63.100 -0.338 0.000 0.798 383 P CB 0.466 31.908 31.700 -0.431 0.000 0.979 384 Y N 0.245 120.437 120.300 -0.180 0.000 2.308 384 Y HA 0.291 4.840 4.550 -0.001 0.000 0.329 384 Y C 1.073 176.864 175.900 -0.183 0.000 1.111 384 Y CA -0.420 57.590 58.100 -0.151 0.000 1.179 384 Y CB 0.598 38.986 38.460 -0.121 0.000 1.201 384 Y HN 0.134 nan 8.280 nan 0.000 0.483 385 I N 4.110 124.683 120.570 0.006 0.000 2.329 385 I HA 0.462 4.631 4.170 -0.001 0.000 0.295 385 I C 0.164 176.253 176.117 -0.047 0.000 1.109 385 I CA 0.159 61.416 61.300 -0.072 0.000 1.297 385 I CB -0.514 37.434 38.000 -0.086 0.000 1.433 385 I HN 0.681 nan 8.210 nan 0.000 0.509 386 A N 8.181 130.964 122.820 -0.062 0.000 2.566 386 A HA 0.803 5.122 4.320 -0.001 0.000 0.290 386 A C -2.916 174.635 177.584 -0.055 0.000 1.071 386 A CA -1.024 50.976 52.037 -0.062 0.000 0.658 386 A CB 1.294 20.254 19.000 -0.066 0.000 1.285 386 A HN 0.358 nan 8.150 nan 0.000 0.427 387 P HA 0.598 nan 4.420 nan 0.000 0.282 387 P C 0.274 177.556 177.300 -0.031 0.000 1.287 387 P CA 0.579 63.667 63.100 -0.020 0.000 0.792 387 P CB 0.873 32.558 31.700 -0.025 0.000 1.163 388 S N -1.980 113.714 115.700 -0.009 0.000 3.914 388 S HA 0.016 4.485 4.470 -0.001 0.000 0.674 388 S C -0.858 173.714 174.600 -0.047 0.000 1.528 388 S CA 0.530 58.634 58.200 -0.161 0.000 1.636 388 S CB -1.431 61.628 63.200 -0.236 0.000 0.356 388 S HN 0.656 nan 8.310 nan 0.000 1.280 389 F N -2.471 117.355 119.950 -0.206 0.000 2.858 389 F HA 0.666 5.192 4.527 -0.001 0.000 0.319 389 F C 0.878 176.377 175.800 -0.502 0.000 1.166 389 F CA 0.043 57.886 58.000 -0.262 0.000 0.899 389 F CB 0.687 39.586 39.000 -0.169 0.000 1.332 389 F HN 1.799 nan 8.300 nan 0.000 0.461 390 G N -0.584 107.995 108.800 -0.369 0.000 2.175 390 G HA2 0.255 4.215 3.960 -0.001 0.000 0.244 390 G HA3 0.255 4.215 3.960 -0.001 0.000 0.244 390 G C 0.154 174.768 174.900 -0.477 0.000 0.982 390 G CA -0.006 44.430 45.100 -1.107 0.000 0.641 390 G HN 1.737 nan 8.290 nan 0.000 0.527 391 G N -1.825 106.830 108.800 -0.243 0.000 2.509 391 G HA2 0.475 4.434 3.960 -0.001 0.000 0.328 391 G HA3 0.475 4.434 3.960 -0.001 0.000 0.328 391 G C 1.208 176.056 174.900 -0.087 0.000 1.194 391 G CA 0.334 45.337 45.100 -0.161 0.000 0.967 391 G HN 0.609 nan 8.290 nan 0.000 0.488 392 C N -0.519 118.696 119.300 -0.142 0.000 2.403 392 C HA -0.019 4.440 4.460 -0.001 0.000 0.282 392 C C 1.230 176.223 174.990 0.006 0.000 1.297 392 C CA 0.685 59.657 59.018 -0.077 0.000 1.785 392 C CB -1.009 26.646 27.740 -0.142 0.000 1.963 392 C HN 0.642 nan 8.230 nan 0.000 0.507 393 E N 0.793 121.003 120.200 0.017 0.000 2.283 393 E HA 0.305 4.654 4.350 -0.001 0.000 0.278 393 E C -0.003 176.621 176.600 0.041 0.000 1.027 393 E CA 0.116 56.554 56.400 0.064 0.000 0.843 393 E CB 0.713 30.513 29.700 0.167 0.000 1.062 393 E HN 0.203 nan 8.360 nan 0.000 0.401 394 S N 2.172 117.878 115.700 0.009 0.000 2.580 394 S HA 0.416 4.885 4.470 -0.001 0.000 0.274 394 S C 0.059 174.554 174.600 -0.175 0.000 1.329 394 S CA -0.351 57.813 58.200 -0.060 0.000 1.036 394 S CB 0.229 63.422 63.200 -0.013 0.000 0.919 394 S HN 0.322 nan 8.310 nan 0.000 0.515 395 I N 2.201 122.585 120.570 -0.310 0.000 2.619 395 I HA 0.449 4.619 4.170 -0.001 0.000 0.292 395 I C -0.861 174.924 176.117 -0.552 0.000 1.100 395 I CA -0.904 60.215 61.300 -0.302 0.000 1.043 395 I CB 2.061 39.990 38.000 -0.118 0.000 1.239 395 I HN 0.301 nan 8.210 nan 0.000 0.420 396 V N 2.075 121.700 119.914 -0.482 0.000 2.960 396 V HA 0.815 4.934 4.120 -0.001 0.000 0.315 396 V C -1.010 174.938 176.094 -0.243 0.000 1.087 396 V CA -0.516 61.498 62.300 -0.476 0.000 0.982 396 V CB 2.159 33.690 31.823 -0.487 0.000 1.039 396 V HN 0.883 nan 8.190 nan 0.000 0.437 397 D N 1.497 121.789 120.400 -0.180 0.000 2.685 397 D HA 0.162 4.801 4.640 -0.001 0.000 0.236 397 D C -1.428 174.820 176.300 -0.087 0.000 1.233 397 D CA -0.554 53.378 54.000 -0.114 0.000 0.760 397 D CB 2.239 42.996 40.800 -0.071 0.000 1.410 397 D HN 0.562 nan 8.370 nan 0.000 0.439 398 Q N 1.778 121.536 119.800 -0.069 0.000 2.509 398 Q HA 0.319 4.658 4.340 -0.001 0.000 0.236 398 Q C -1.771 174.233 176.000 0.007 0.000 1.073 398 Q CA -1.992 53.787 55.803 -0.039 0.000 0.867 398 Q CB 1.587 30.302 28.738 -0.039 0.000 1.181 398 Q HN 0.212 nan 8.270 nan 0.000 0.526 399 P HA -0.311 nan 4.420 nan 0.000 0.219 399 P C 0.660 178.113 177.300 0.256 0.000 1.149 399 P CA 1.645 64.815 63.100 0.116 0.000 0.835 399 P CB 0.316 32.040 31.700 0.040 0.000 0.778 400 A N -1.221 121.702 122.820 0.173 0.000 1.873 400 A HA -0.148 4.171 4.320 -0.001 0.000 0.215 400 A C 2.210 180.024 177.584 0.383 0.000 1.186 400 A CA 1.449 53.647 52.037 0.268 0.000 0.616 400 A CB -1.308 17.819 19.000 0.213 0.000 0.823 400 A HN 0.141 nan 8.150 nan 0.000 0.442 401 I N -1.294 119.372 120.570 0.162 0.000 2.400 401 I HA -0.122 4.047 4.170 -0.001 0.000 0.248 401 I C 2.461 178.542 176.117 -0.060 0.000 1.109 401 I CA 0.750 61.988 61.300 -0.105 0.000 1.425 401 I CB -0.208 37.523 38.000 -0.447 0.000 1.094 401 I HN 0.239 nan 8.210 nan 0.000 0.425 402 M N -0.016 119.573 119.600 -0.018 0.000 2.394 402 M HA -0.043 4.436 4.480 -0.001 0.000 0.264 402 M C 1.193 177.488 176.300 -0.008 0.000 1.073 402 M CA 1.385 56.668 55.300 -0.028 0.000 1.111 402 M CB -0.329 32.252 32.600 -0.030 0.000 1.401 402 M HN 0.172 nan 8.290 nan 0.000 0.448 403 S N -2.736 112.987 115.700 0.037 0.000 2.800 403 S HA 0.178 4.647 4.470 -0.001 0.000 0.266 403 S C 0.279 174.629 174.600 -0.415 0.000 1.029 403 S CA -0.474 57.615 58.200 -0.184 0.000 1.302 403 S CB 0.263 63.284 63.200 -0.299 0.000 1.212 403 S HN 0.391 nan 8.310 nan 0.000 0.683 404 Y N -0.822 119.547 120.300 0.115 0.000 2.728 404 Y HA 0.360 4.909 4.550 -0.001 0.000 0.256 404 Y C 1.077 177.087 175.900 0.183 0.000 1.112 404 Y CA -1.260 56.910 58.100 0.117 0.000 1.240 404 Y CB 0.049 38.565 38.460 0.094 0.000 1.337 404 Y HN 0.386 nan 8.280 nan 0.000 0.559 405 W N 2.975 124.332 121.300 0.095 0.000 2.387 405 W HA -0.196 4.463 4.660 -0.001 0.000 0.272 405 W C 1.313 177.858 176.519 0.043 0.000 1.224 405 W CA 2.023 59.404 57.345 0.061 0.000 1.210 405 W CB 0.228 29.706 29.460 0.030 0.000 1.125 405 W HN 0.371 nan 8.180 nan 0.000 0.572 406 D N 0.344 120.820 120.400 0.128 0.000 2.312 406 D HA -0.100 4.540 4.640 -0.001 0.000 0.211 406 D C 0.788 177.076 176.300 -0.020 0.000 0.964 406 D CA 0.638 54.653 54.000 0.025 0.000 0.877 406 D CB -0.473 40.347 40.800 0.032 0.000 0.924 406 D HN 0.149 nan 8.370 nan 0.000 0.515 407 L N 1.109 122.339 121.223 0.011 0.000 2.387 407 L HA 0.241 4.580 4.340 -0.001 0.000 0.266 407 L C 0.792 177.615 176.870 -0.078 0.000 1.059 407 L CA -1.025 53.818 54.840 0.006 0.000 0.801 407 L CB 1.621 43.742 42.059 0.104 0.000 1.223 407 L HN -0.066 nan 8.230 nan 0.000 0.456 408 S N -0.584 115.075 115.700 -0.067 0.000 2.584 408 S HA 0.074 4.544 4.470 -0.001 0.000 0.273 408 S C 0.641 175.194 174.600 -0.078 0.000 1.311 408 S CA -0.573 57.566 58.200 -0.100 0.000 1.034 408 S CB 1.470 64.627 63.200 -0.072 0.000 0.939 408 S HN 0.727 nan 8.310 nan 0.000 0.513 409 Q N 2.523 122.263 119.800 -0.099 0.000 2.197 409 Q HA -0.234 4.106 4.340 -0.001 0.000 0.211 409 Q C 1.677 177.658 176.000 -0.033 0.000 0.993 409 Q CA 2.526 58.295 55.803 -0.058 0.000 0.883 409 Q CB -0.635 28.072 28.738 -0.052 0.000 0.916 409 Q HN 0.861 nan 8.270 nan 0.000 0.418 410 S N 0.367 116.044 115.700 -0.038 0.000 2.387 410 S HA -0.093 4.376 4.470 -0.001 0.000 0.226 410 S C 1.247 175.826 174.600 -0.035 0.000 1.026 410 S CA 1.027 59.207 58.200 -0.033 0.000 0.972 410 S CB -0.139 63.040 63.200 -0.035 0.000 0.814 410 S HN 0.450 nan 8.310 nan 0.000 0.477 411 D N 1.184 121.568 120.400 -0.026 0.000 2.194 411 D HA 0.067 4.706 4.640 -0.001 0.000 0.204 411 D C 2.155 178.464 176.300 0.015 0.000 0.964 411 D CA 0.583 54.576 54.000 -0.011 0.000 0.846 411 D CB -0.096 40.709 40.800 0.008 0.000 0.962 411 D HN 0.303 nan 8.370 nan 0.000 0.490 412 R N 0.654 121.164 120.500 0.015 0.000 2.061 412 R HA 0.025 4.364 4.340 -0.001 0.000 0.230 412 R C 2.225 178.510 176.300 -0.024 0.000 1.140 412 R CA 1.191 57.292 56.100 0.003 0.000 0.940 412 R CB -0.404 29.903 30.300 0.012 0.000 0.839 412 R HN 0.053 nan 8.270 nan 0.000 0.429 413 A N 1.484 124.295 122.820 -0.015 0.000 2.076 413 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 413 A C 1.945 179.517 177.584 -0.021 0.000 1.160 413 A CA 1.280 53.311 52.037 -0.009 0.000 0.653 413 A CB -0.396 18.600 19.000 -0.008 0.000 0.801 413 A HN 0.234 nan 8.150 nan 0.000 0.455 414 K N -2.226 118.143 120.400 -0.050 0.000 2.519 414 K HA -0.122 4.197 4.320 -0.001 0.000 0.196 414 K C -0.577 175.890 176.600 -0.221 0.000 1.041 414 K CA 0.818 57.018 56.287 -0.146 0.000 0.954 414 K CB -0.116 32.279 32.500 -0.175 0.000 0.774 414 K HN 0.478 nan 8.250 nan 0.000 0.480 415 Y N -0.709 119.579 120.300 -0.021 0.000 2.712 415 Y HA 0.215 4.764 4.550 -0.001 0.000 0.287 415 Y C 0.643 176.543 175.900 0.000 0.000 0.944 415 Y CA -0.444 57.651 58.100 -0.008 0.000 1.122 415 Y CB 0.908 39.372 38.460 0.006 0.000 1.182 415 Y HN 0.167 nan 8.280 nan 0.000 0.632 416 G N 0.377 109.283 108.800 0.176 0.000 2.353 416 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.258 416 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.258 416 G C 0.270 175.301 174.900 0.218 0.000 1.013 416 G CA 0.455 45.659 45.100 0.173 0.000 0.622 416 G HN 0.237 nan 8.290 nan 0.000 0.535 417 I N 2.258 122.845 120.570 0.028 0.000 2.517 417 I HA 0.357 4.527 4.170 -0.001 0.000 0.285 417 I C 0.714 176.825 176.117 -0.009 0.000 1.106 417 I CA 0.343 61.587 61.300 -0.093 0.000 1.402 417 I CB 0.290 38.004 38.000 -0.476 0.000 1.399 417 I HN 0.098 nan 8.210 nan 0.000 0.535 418 M N 4.915 124.546 119.600 0.051 0.000 2.598 418 M HA 0.315 4.794 4.480 -0.001 0.000 0.317 418 M C 0.630 176.979 176.300 0.083 0.000 1.179 418 M CA -0.707 54.635 55.300 0.070 0.000 0.936 418 M CB 1.345 34.000 32.600 0.091 0.000 1.713 418 M HN 0.287 nan 8.290 nan 0.000 0.460 419 D N 0.459 120.918 120.400 0.100 0.000 2.351 419 D HA -0.065 4.574 4.640 -0.001 0.000 0.216 419 D C 1.262 177.623 176.300 0.101 0.000 0.968 419 D CA 1.027 55.100 54.000 0.122 0.000 0.899 419 D CB -0.100 40.784 40.800 0.139 0.000 0.907 419 D HN 0.608 nan 8.370 nan 0.000 0.514 420 N N -0.389 118.369 118.700 0.097 0.000 2.220 420 N HA -0.042 4.698 4.740 -0.001 0.000 0.182 420 N C 0.383 175.946 175.510 0.088 0.000 1.023 420 N CA -0.305 52.806 53.050 0.102 0.000 0.856 420 N CB 0.183 38.739 38.487 0.116 0.000 0.997 420 N HN 0.019 nan 8.380 nan 0.000 0.429 421 L N 2.323 123.600 121.223 0.089 0.000 2.678 421 L HA -0.031 4.308 4.340 -0.001 0.000 0.285 421 L C -0.772 176.067 176.870 -0.051 0.000 1.233 421 L CA 0.780 55.650 54.840 0.049 0.000 0.920 421 L CB 0.280 42.364 42.059 0.041 0.000 1.176 421 L HN -0.187 nan 8.230 nan 0.000 0.495 422 V N 6.573 126.376 119.914 -0.186 0.000 2.604 422 V HA 0.572 4.691 4.120 -0.001 0.000 0.305 422 V C -0.042 175.872 176.094 -0.299 0.000 1.043 422 V CA -0.867 61.257 62.300 -0.293 0.000 0.888 422 V CB 1.965 33.485 31.823 -0.505 0.000 0.995 422 V HN 0.710 nan 8.190 nan 0.000 0.429 423 R N 3.206 123.614 120.500 -0.153 0.000 2.360 423 R HA 0.444 4.784 4.340 -0.001 0.000 0.318 423 R C -1.961 174.344 176.300 0.007 0.000 0.950 423 R CA -0.441 55.632 56.100 -0.046 0.000 0.837 423 R CB 1.294 31.571 30.300 -0.037 0.000 1.165 423 R HN 0.584 nan 8.270 nan 0.000 0.458 424 F N 1.885 121.829 119.950 -0.010 0.000 2.411 424 F HA 0.275 4.801 4.527 -0.001 0.000 0.352 424 F C -0.013 175.729 175.800 -0.097 0.000 1.123 424 F CA -0.240 57.705 58.000 -0.092 0.000 1.044 424 F CB 1.863 40.813 39.000 -0.084 0.000 1.135 424 F HN 0.274 nan 8.300 nan 0.000 0.461 425 S N 6.587 122.239 115.700 -0.081 0.000 2.461 425 S HA 0.453 4.922 4.470 -0.001 0.000 0.322 425 S C -0.692 173.980 174.600 0.119 0.000 1.063 425 S CA -0.448 57.826 58.200 0.124 0.000 1.120 425 S CB -0.331 62.933 63.200 0.107 0.000 0.968 425 S HN 0.402 nan 8.310 nan 0.000 0.467 426 F N 3.751 123.989 119.950 0.480 0.000 2.504 426 F HA 0.394 4.920 4.527 -0.001 0.000 0.369 426 F C 1.532 177.502 175.800 0.284 0.000 1.082 426 F CA 0.343 58.603 58.000 0.434 0.000 1.216 426 F CB 0.586 39.779 39.000 0.323 0.000 1.108 426 F HN 0.692 nan 8.300 nan 0.000 0.554 427 G N 1.737 110.749 108.800 0.352 0.000 2.529 427 G HA2 0.225 4.184 3.960 -0.001 0.000 0.234 427 G HA3 0.225 4.184 3.960 -0.001 0.000 0.234 427 G C 0.274 175.310 174.900 0.226 0.000 1.527 427 G CA -0.353 44.877 45.100 0.218 0.000 1.062 427 G HN 0.471 nan 8.290 nan 0.000 0.558 428 V N 0.155 120.157 119.914 0.146 0.000 3.253 428 V HA 0.209 4.328 4.120 -0.001 0.000 0.320 428 V C 0.373 176.531 176.094 0.108 0.000 1.442 428 V CA 0.110 62.484 62.300 0.122 0.000 1.097 428 V CB -0.103 31.761 31.823 0.068 0.000 1.008 428 V HN 0.578 nan 8.190 nan 0.000 0.463 429 E N 0.515 120.786 120.200 0.118 0.000 2.416 429 E HA 0.124 4.473 4.350 -0.001 0.000 0.254 429 E C -0.129 176.538 176.600 0.111 0.000 1.241 429 E CA -0.056 56.401 56.400 0.095 0.000 0.969 429 E CB 0.333 30.083 29.700 0.084 0.000 0.999 429 E HN 0.224 nan 8.360 nan 0.000 0.481 430 D N -0.059 120.395 120.400 0.090 0.000 2.458 430 D HA -0.028 4.611 4.640 -0.001 0.000 0.243 430 D C 0.155 176.531 176.300 0.128 0.000 1.146 430 D CA 0.208 54.273 54.000 0.107 0.000 0.877 430 D CB 0.310 41.158 40.800 0.079 0.000 1.176 430 D HN 0.378 nan 8.370 nan 0.000 0.461 431 F N 2.816 122.782 119.950 0.027 0.000 2.126 431 F HA -0.238 4.288 4.527 -0.001 0.000 0.299 431 F C 1.726 177.529 175.800 0.005 0.000 1.096 431 F CA 1.577 59.581 58.000 0.007 0.000 1.255 431 F CB 0.176 39.159 39.000 -0.028 0.000 0.997 431 F HN 0.380 nan 8.300 nan 0.000 0.479 432 D N 0.218 120.683 120.400 0.108 0.000 2.144 432 D HA -0.176 4.463 4.640 -0.001 0.000 0.199 432 D C 1.830 178.075 176.300 -0.091 0.000 0.984 432 D CA 1.453 55.451 54.000 -0.003 0.000 0.834 432 D CB -0.427 40.433 40.800 0.100 0.000 0.955 432 D HN 0.382 nan 8.370 nan 0.000 0.465 433 D N 0.382 120.758 120.400 -0.040 0.000 2.117 433 D HA -0.066 4.574 4.640 -0.001 0.000 0.198 433 D C 2.425 178.689 176.300 -0.060 0.000 0.982 433 D CA 0.347 54.328 54.000 -0.031 0.000 0.828 433 D CB -0.131 40.671 40.800 0.003 0.000 0.967 433 D HN 0.190 nan 8.370 nan 0.000 0.464 434 L N 0.944 122.117 121.223 -0.083 0.000 1.961 434 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 434 L C 2.554 179.327 176.870 -0.161 0.000 1.072 434 L CA 1.419 56.222 54.840 -0.062 0.000 0.749 434 L CB -0.499 41.563 42.059 0.006 0.000 0.889 434 L HN -0.030 nan 8.230 nan 0.000 0.432 435 K N 0.383 120.539 120.400 -0.406 0.000 2.034 435 K HA -0.307 4.012 4.320 -0.001 0.000 0.214 435 K C 2.061 178.544 176.600 -0.195 0.000 1.051 435 K CA 1.961 57.997 56.287 -0.419 0.000 0.931 435 K CB -0.325 31.740 32.500 -0.725 0.000 0.715 435 K HN 0.292 nan 8.250 nan 0.000 0.446 436 A N 1.295 124.025 122.820 -0.149 0.000 1.892 436 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 436 A C 1.945 179.511 177.584 -0.031 0.000 1.188 436 A CA 2.359 54.357 52.037 -0.065 0.000 0.631 436 A CB -1.049 17.925 19.000 -0.044 0.000 0.822 436 A HN 0.691 nan 8.150 nan 0.000 0.447 437 D N -0.277 120.106 120.400 -0.028 0.000 2.097 437 D HA -0.129 4.510 4.640 -0.001 0.000 0.195 437 D C 1.775 178.104 176.300 0.048 0.000 0.989 437 D CA 1.516 55.521 54.000 0.009 0.000 0.827 437 D CB -0.245 40.563 40.800 0.013 0.000 0.966 437 D HN 0.484 nan 8.370 nan 0.000 0.456 438 I N 0.071 120.663 120.570 0.037 0.000 2.226 438 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 438 I C 2.321 178.490 176.117 0.088 0.000 1.100 438 I CA 0.707 62.070 61.300 0.105 0.000 1.374 438 I CB -0.266 37.724 38.000 -0.017 0.000 1.057 438 I HN 0.147 nan 8.210 nan 0.000 0.413 439 L N 0.182 121.410 121.223 0.009 0.000 2.027 439 L HA -0.209 4.130 4.340 -0.001 0.000 0.206 439 L C 2.743 179.651 176.870 0.064 0.000 1.074 439 L CA 1.149 56.000 54.840 0.019 0.000 0.745 439 L CB -0.939 41.134 42.059 0.023 0.000 0.898 439 L HN 0.356 nan 8.230 nan 0.000 0.433 440 Q N 1.173 121.007 119.800 0.058 0.000 2.152 440 Q HA -0.256 4.083 4.340 -0.001 0.000 0.206 440 Q C 2.074 178.133 176.000 0.097 0.000 0.985 440 Q CA 2.280 58.120 55.803 0.062 0.000 0.863 440 Q CB -0.079 28.684 28.738 0.041 0.000 0.904 440 Q HN 0.496 nan 8.270 nan 0.000 0.422 441 A N 1.057 123.966 122.820 0.149 0.000 1.872 441 A HA -0.046 4.273 4.320 -0.001 0.000 0.214 441 A C 2.299 180.070 177.584 0.312 0.000 1.187 441 A CA 0.968 53.153 52.037 0.246 0.000 0.614 441 A CB -0.695 18.491 19.000 0.310 0.000 0.826 441 A HN 0.413 nan 8.150 nan 0.000 0.442 442 L N -0.286 121.059 121.223 0.204 0.000 2.265 442 L HA -0.189 4.150 4.340 -0.001 0.000 0.215 442 L C 1.601 178.506 176.870 0.059 0.000 1.117 442 L CA 1.037 55.859 54.840 -0.031 0.000 0.782 442 L CB -0.416 41.431 42.059 -0.354 0.000 0.914 442 L HN 0.322 nan 8.230 nan 0.000 0.441 443 D N -0.931 119.527 120.400 0.097 0.000 2.183 443 D HA -0.107 4.533 4.640 -0.001 0.000 0.203 443 D C 2.327 178.674 176.300 0.079 0.000 0.969 443 D CA 1.327 55.380 54.000 0.088 0.000 0.842 443 D CB 0.027 40.872 40.800 0.075 0.000 0.957 443 D HN 0.253 nan 8.370 nan 0.000 0.484 444 S N 0.296 116.052 115.700 0.094 0.000 2.423 444 S HA -0.046 4.423 4.470 -0.001 0.000 0.231 444 S C 1.408 176.060 174.600 0.086 0.000 1.014 444 S CA 0.200 58.451 58.200 0.085 0.000 0.965 444 S CB 0.006 63.262 63.200 0.094 0.000 0.785 444 S HN 0.204 nan 8.310 nan 0.000 0.495 445 I N 0.000 120.629 120.570 0.098 0.000 2.984 445 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 445 I CA 0.000 61.350 61.300 0.084 0.000 1.566 445 I CB 0.000 38.037 38.000 0.061 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494