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 1omx_1_B DATA FIRST_RESID 63 DATA SEQUENCE ALDSFTLIMQ TYNRTDLLLR LLNHYQAVPS LHKVIVVWNN VGEKGPEELW DATA SEQUENCE NSLGPHPIPV IFKPQTANKM RNRLQVFPEV ETNAVLMVDD DTLISAQDLV DATA SEQUENCE FAFSIWQQFP DQIIGFVPRK HVSTSSGIYS YGGFELQTPG PGNGDQYSMV DATA SEQUENCE LIGASFFNSK YLELFQKQPA AVHALIDETQ NcDDIAMNFL VTRHTGKPSG DATA SEQUENCE IFVKPINMVN LXXXXXXXXX XXXXXEHFLQ RSYcINKLVN IYDGMPLKYS DATA SEQUENCE NIMISQFGFP YANHK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 63 A HA 0.000 nan 4.320 nan 0.000 0.244 63 A C 0.000 177.522 177.584 -0.104 0.000 1.274 63 A CA 0.000 51.910 52.037 -0.211 0.000 0.836 63 A CB 0.000 18.765 19.000 -0.392 0.000 0.831 64 L N -0.571 120.648 121.223 -0.006 0.000 2.291 64 L HA 0.181 4.520 4.340 -0.003 0.000 0.214 64 L C 1.118 178.058 176.870 0.117 0.000 1.120 64 L CA 2.473 57.340 54.840 0.045 0.000 0.799 64 L CB -0.721 41.362 42.059 0.039 0.000 0.925 64 L HN 0.367 nan 8.230 nan 0.000 0.446 65 D N -0.379 120.103 120.400 0.136 0.000 2.772 65 D HA 0.344 4.982 4.640 -0.003 0.000 0.272 65 D C 0.300 176.818 176.300 0.363 0.000 1.314 65 D CA 0.927 55.073 54.000 0.243 0.000 0.835 65 D CB 0.608 41.512 40.800 0.172 0.000 1.080 65 D HN 0.715 nan 8.370 nan 0.000 0.482 66 S N -0.637 115.220 115.700 0.262 0.000 2.794 66 S HA 0.817 5.286 4.470 -0.003 0.000 0.299 66 S C -0.658 173.881 174.600 -0.102 0.000 1.179 66 S CA -0.928 57.261 58.200 -0.018 0.000 0.838 66 S CB 1.824 64.932 63.200 -0.153 0.000 1.206 66 S HN 0.064 nan 8.310 nan 0.000 0.523 67 F N -1.463 118.267 119.950 -0.365 0.000 2.629 67 F HA 0.860 5.385 4.527 -0.003 0.000 0.316 67 F C -0.818 174.852 175.800 -0.216 0.000 1.081 67 F CA -0.886 56.912 58.000 -0.337 0.000 0.954 67 F CB 1.275 39.984 39.000 -0.485 0.000 1.337 67 F HN 0.514 nan 8.300 nan 0.000 0.474 68 T N 3.154 117.712 114.554 0.006 0.000 2.779 68 T HA 0.512 4.860 4.350 -0.003 0.000 0.280 68 T C -1.093 173.572 174.700 -0.059 0.000 0.987 68 T CA -0.392 61.676 62.100 -0.053 0.000 0.966 68 T CB 1.349 70.182 68.868 -0.059 0.000 0.933 68 T HN 0.728 nan 8.240 nan 0.000 0.442 69 L N 5.310 126.475 121.223 -0.096 0.000 2.265 69 L HA 0.584 4.922 4.340 -0.003 0.000 0.288 69 L C -0.957 175.765 176.870 -0.246 0.000 1.058 69 L CA -0.187 54.542 54.840 -0.186 0.000 0.809 69 L CB -0.009 41.925 42.059 -0.208 0.000 1.179 69 L HN 0.604 nan 8.230 nan 0.000 0.429 70 I N 6.631 127.052 120.570 -0.249 0.000 2.362 70 I HA 0.418 4.586 4.170 -0.003 0.000 0.289 70 I C -0.411 175.582 176.117 -0.206 0.000 0.994 70 I CA -0.304 60.861 61.300 -0.224 0.000 1.158 70 I CB 1.605 39.531 38.000 -0.123 0.000 1.315 70 I HN 0.683 nan 8.210 nan 0.000 0.451 71 M N 6.599 126.068 119.600 -0.218 0.000 2.326 71 M HA 0.359 4.837 4.480 -0.003 0.000 0.306 71 M C -1.162 175.085 176.300 -0.089 0.000 1.054 71 M CA -0.418 54.787 55.300 -0.159 0.000 0.922 71 M CB 2.262 34.745 32.600 -0.194 0.000 1.632 71 M HN 0.562 nan 8.290 nan 0.000 0.436 72 Q N 2.888 122.674 119.800 -0.023 0.000 2.293 72 Q HA 0.560 4.898 4.340 -0.003 0.000 0.261 72 Q C -1.507 174.540 176.000 0.079 0.000 0.960 72 Q CA -0.312 55.513 55.803 0.038 0.000 0.882 72 Q CB 1.932 30.693 28.738 0.039 0.000 1.275 72 Q HN 0.759 nan 8.270 nan 0.000 0.445 73 T N 2.983 117.627 114.554 0.150 0.000 2.903 73 T HA 0.550 4.898 4.350 -0.003 0.000 0.299 73 T C -2.225 172.611 174.700 0.226 0.000 1.093 73 T CA -0.329 61.887 62.100 0.194 0.000 1.002 73 T CB 1.078 70.095 68.868 0.248 0.000 1.127 73 T HN 0.583 nan 8.240 nan 0.000 0.488 74 Y N 2.507 122.816 120.300 0.015 0.000 2.313 74 Y HA 0.435 4.983 4.550 -0.003 0.000 0.320 74 Y C 0.371 176.254 175.900 -0.028 0.000 1.171 74 Y CA 0.416 58.473 58.100 -0.072 0.000 1.093 74 Y CB 0.451 38.864 38.460 -0.078 0.000 1.224 74 Y HN 1.177 nan 8.280 nan 0.000 0.421 75 N N 3.205 121.655 118.700 -0.417 0.000 2.776 75 N HA -0.240 4.498 4.740 -0.003 0.000 0.250 75 N C -0.268 175.200 175.510 -0.070 0.000 1.112 75 N CA 1.417 54.286 53.050 -0.301 0.000 0.733 75 N CB -1.755 36.509 38.487 -0.373 0.000 1.097 75 N HN 0.641 nan 8.380 nan 0.000 0.558 76 R N -0.891 119.623 120.500 0.024 0.000 2.687 76 R HA 0.321 4.659 4.340 -0.003 0.000 0.264 76 R C 0.594 176.968 176.300 0.124 0.000 1.715 76 R CA 0.052 56.195 56.100 0.071 0.000 1.633 76 R CB 0.484 30.830 30.300 0.078 0.000 1.353 76 R HN 0.331 nan 8.270 nan 0.000 0.653 77 T N -0.264 114.366 114.554 0.127 0.000 2.781 77 T HA -0.088 4.260 4.350 -0.003 0.000 0.252 77 T C 2.006 176.768 174.700 0.103 0.000 1.039 77 T CA 1.910 64.097 62.100 0.145 0.000 1.147 77 T CB -0.073 68.884 68.868 0.149 0.000 0.865 77 T HN 0.682 nan 8.240 nan 0.000 0.423 78 D N 1.319 121.767 120.400 0.081 0.000 2.221 78 D HA -0.059 4.579 4.640 -0.003 0.000 0.204 78 D C 1.998 178.344 176.300 0.077 0.000 0.982 78 D CA 1.133 55.176 54.000 0.071 0.000 0.857 78 D CB -0.536 40.296 40.800 0.053 0.000 0.934 78 D HN 0.189 nan 8.370 nan 0.000 0.475 79 L N -0.285 120.985 121.223 0.077 0.000 2.007 79 L HA 0.079 4.418 4.340 -0.003 0.000 0.205 79 L C 2.440 179.366 176.870 0.094 0.000 1.073 79 L CA 1.802 56.688 54.840 0.076 0.000 0.744 79 L CB -0.724 41.378 42.059 0.071 0.000 0.898 79 L HN 0.360 nan 8.230 nan 0.000 0.435 80 L N -0.305 120.981 121.223 0.104 0.000 1.997 80 L HA -0.269 4.069 4.340 -0.003 0.000 0.216 80 L C 2.330 179.261 176.870 0.101 0.000 1.074 80 L CA 2.220 57.121 54.840 0.101 0.000 0.763 80 L CB -0.999 41.128 42.059 0.114 0.000 0.890 80 L HN 0.337 nan 8.230 nan 0.000 0.434 81 L N -0.763 120.536 121.223 0.126 0.000 2.079 81 L HA -0.212 4.127 4.340 -0.003 0.000 0.210 81 L C 2.839 179.828 176.870 0.197 0.000 1.081 81 L CA 1.739 56.694 54.840 0.192 0.000 0.752 81 L CB -0.626 41.553 42.059 0.200 0.000 0.896 81 L HN 0.385 nan 8.230 nan 0.000 0.433 82 R N 0.601 121.185 120.500 0.139 0.000 2.066 82 R HA -0.143 4.196 4.340 -0.003 0.000 0.232 82 R C 2.347 178.721 176.300 0.125 0.000 1.131 82 R CA 1.301 57.471 56.100 0.117 0.000 0.955 82 R CB -0.200 30.145 30.300 0.074 0.000 0.851 82 R HN 0.282 nan 8.270 nan 0.000 0.432 83 L N 0.591 121.893 121.223 0.131 0.000 2.012 83 L HA -0.227 4.112 4.340 -0.003 0.000 0.210 83 L C 2.402 179.421 176.870 0.248 0.000 1.073 83 L CA 0.883 55.828 54.840 0.175 0.000 0.748 83 L CB -0.538 41.681 42.059 0.267 0.000 0.891 83 L HN 0.236 nan 8.230 nan 0.000 0.431 84 L N 0.215 121.559 121.223 0.201 0.000 2.043 84 L HA -0.259 4.080 4.340 -0.003 0.000 0.212 84 L C 2.265 179.302 176.870 0.278 0.000 1.075 84 L CA 1.851 56.775 54.840 0.140 0.000 0.752 84 L CB -1.211 40.752 42.059 -0.159 0.000 0.891 84 L HN 0.346 nan 8.230 nan 0.000 0.432 85 N N -1.604 117.282 118.700 0.309 0.000 2.149 85 N HA -0.260 4.478 4.740 -0.003 0.000 0.188 85 N C 2.010 177.619 175.510 0.165 0.000 1.019 85 N CA 1.440 54.650 53.050 0.268 0.000 0.857 85 N CB -0.015 38.590 38.487 0.197 0.000 0.997 85 N HN 0.520 nan 8.380 nan 0.000 0.426 86 H N -1.041 118.038 119.070 0.015 0.000 2.268 86 H HA -0.038 4.517 4.556 -0.003 0.000 0.304 86 H C 1.517 176.787 175.328 -0.097 0.000 1.064 86 H CA 2.023 57.998 56.048 -0.120 0.000 1.316 86 H CB -0.705 28.854 29.762 -0.340 0.000 1.386 86 H HN 0.331 nan 8.280 nan 0.000 0.496 87 Y N 1.303 121.553 120.300 -0.084 0.000 2.207 87 Y HA -0.299 4.250 4.550 -0.003 0.000 0.287 87 Y C 2.913 178.765 175.900 -0.080 0.000 1.156 87 Y CA 1.335 59.364 58.100 -0.118 0.000 1.182 87 Y CB -0.291 38.167 38.460 -0.003 0.000 0.979 87 Y HN 0.533 nan 8.280 nan 0.000 0.521 88 Q N 0.245 120.126 119.800 0.133 0.000 2.234 88 Q HA -0.191 4.147 4.340 -0.003 0.000 0.206 88 Q C 1.929 177.964 176.000 0.058 0.000 0.980 88 Q CA 1.477 57.353 55.803 0.122 0.000 0.869 88 Q CB -0.448 28.446 28.738 0.261 0.000 0.912 88 Q HN 0.403 nan 8.270 nan 0.000 0.436 89 A N 0.864 123.687 122.820 0.005 0.000 2.251 89 A HA 0.273 4.591 4.320 -0.003 0.000 0.209 89 A C 0.582 178.148 177.584 -0.031 0.000 1.187 89 A CA -0.275 51.751 52.037 -0.019 0.000 0.823 89 A CB 0.327 19.307 19.000 -0.033 0.000 0.846 89 A HN 0.176 nan 8.150 nan 0.000 0.486 90 V N 2.169 122.071 119.914 -0.020 0.000 2.508 90 V HA 0.156 4.275 4.120 -0.003 0.000 0.281 90 V C -2.189 173.946 176.094 0.069 0.000 1.041 90 V CA -1.352 60.981 62.300 0.055 0.000 1.016 90 V CB 0.711 32.645 31.823 0.185 0.000 0.984 90 V HN 0.255 nan 8.190 nan 0.000 0.478 91 P HA 0.143 nan 4.420 nan 0.000 0.267 91 P C 0.586 177.916 177.300 0.049 0.000 1.200 91 P CA 0.398 63.539 63.100 0.068 0.000 0.772 91 P CB 0.533 32.295 31.700 0.104 0.000 0.855 92 S N -1.745 113.918 115.700 -0.062 0.000 2.929 92 S HA -0.196 4.273 4.470 -0.003 0.000 0.271 92 S C 0.206 174.310 174.600 -0.826 0.000 1.295 92 S CA 0.514 58.580 58.200 -0.224 0.000 1.277 92 S CB -1.856 61.356 63.200 0.020 0.000 1.557 92 S HN 0.536 nan 8.310 nan 0.000 0.666 93 L N 3.176 123.952 121.223 -0.745 0.000 2.361 93 L HA 0.370 4.708 4.340 -0.003 0.000 0.278 93 L C 1.234 177.820 176.870 -0.474 0.000 1.113 93 L CA 0.452 54.740 54.840 -0.921 0.000 0.849 93 L CB 0.415 42.236 42.059 -0.397 0.000 1.155 93 L HN 0.318 nan 8.230 nan 0.000 0.452 94 H N 5.174 123.917 119.070 -0.545 0.000 2.486 94 H HA 0.197 4.752 4.556 -0.003 0.000 0.287 94 H C -0.015 175.189 175.328 -0.206 0.000 1.010 94 H CA 0.644 56.515 56.048 -0.295 0.000 1.324 94 H CB 0.661 30.277 29.762 -0.243 0.000 1.446 94 H HN 0.694 nan 8.280 nan 0.000 0.537 95 K N 0.014 120.306 120.400 -0.180 0.000 2.660 95 K HA 0.299 4.617 4.320 -0.003 0.000 0.285 95 K C -2.129 174.360 176.600 -0.186 0.000 0.997 95 K CA -0.563 55.611 56.287 -0.188 0.000 0.861 95 K CB 1.961 34.393 32.500 -0.113 0.000 1.469 95 K HN -0.079 nan 8.250 nan 0.000 0.395 96 V N 3.463 123.234 119.914 -0.239 0.000 2.604 96 V HA 0.554 4.672 4.120 -0.003 0.000 0.305 96 V C -0.482 175.376 176.094 -0.393 0.000 1.043 96 V CA -0.765 61.347 62.300 -0.313 0.000 0.888 96 V CB 1.648 33.242 31.823 -0.381 0.000 0.995 96 V HN 0.602 nan 8.190 nan 0.000 0.429 97 I N 4.253 124.579 120.570 -0.406 0.000 2.410 97 I HA 0.389 4.557 4.170 -0.003 0.000 0.286 97 I C -0.677 175.141 176.117 -0.500 0.000 1.009 97 I CA -0.699 60.310 61.300 -0.484 0.000 1.111 97 I CB 2.051 39.731 38.000 -0.534 0.000 1.262 97 I HN 0.289 nan 8.210 nan 0.000 0.443 98 V N 7.553 127.129 119.914 -0.563 0.000 2.288 98 V HA 0.149 4.267 4.120 -0.003 0.000 0.266 98 V C 0.361 176.345 176.094 -0.182 0.000 1.048 98 V CA -0.658 61.389 62.300 -0.421 0.000 0.842 98 V CB 1.161 32.596 31.823 -0.647 0.000 1.064 98 V HN 0.405 nan 8.190 nan 0.000 0.472 99 V N 5.260 125.101 119.914 -0.121 0.000 2.400 99 V HA -0.039 4.079 4.120 -0.003 0.000 0.263 99 V C 0.478 176.711 176.094 0.233 0.000 1.026 99 V CA 0.023 62.338 62.300 0.025 0.000 1.077 99 V CB -0.181 31.670 31.823 0.046 0.000 1.054 99 V HN 0.931 nan 8.190 nan 0.000 0.477 100 W N 6.230 127.550 121.300 0.033 0.000 2.581 100 W HA 0.152 4.810 4.660 -0.002 0.000 0.359 100 W C 0.638 177.219 176.519 0.104 0.000 1.167 100 W CA -0.709 56.689 57.345 0.088 0.000 1.517 100 W CB 0.385 29.910 29.460 0.109 0.000 1.519 100 W HN 0.614 nan 8.180 nan 0.000 0.431 101 N N 3.122 121.789 118.700 -0.055 0.000 2.336 101 N HA -0.051 4.687 4.740 -0.003 0.000 0.189 101 N C -0.145 175.251 175.510 -0.190 0.000 1.113 101 N CA 0.377 53.364 53.050 -0.104 0.000 0.858 101 N CB 0.057 38.529 38.487 -0.025 0.000 0.970 101 N HN 0.292 nan 8.380 nan 0.000 0.471 102 N N 1.124 119.386 118.700 -0.730 0.000 2.605 102 N HA 0.054 4.792 4.740 -0.003 0.000 0.258 102 N C -0.464 174.709 175.510 -0.562 0.000 1.156 102 N CA 0.035 52.679 53.050 -0.678 0.000 1.008 102 N CB 0.809 38.591 38.487 -1.176 0.000 1.354 102 N HN -0.097 nan 8.380 nan 0.000 0.509 103 V N 0.207 119.993 119.914 -0.213 0.000 3.139 103 V HA 0.137 4.256 4.120 -0.003 0.000 0.307 103 V C 1.626 177.686 176.094 -0.057 0.000 1.095 103 V CA 0.117 62.354 62.300 -0.106 0.000 1.160 103 V CB 0.648 32.448 31.823 -0.038 0.000 1.003 103 V HN 0.858 nan 8.190 nan 0.000 0.489 104 G N 1.747 110.546 108.800 -0.001 0.000 2.233 104 G HA2 -0.090 3.869 3.960 -0.003 0.000 0.270 104 G HA3 -0.090 3.869 3.960 -0.003 0.000 0.270 104 G C 0.054 174.977 174.900 0.037 0.000 1.011 104 G CA 0.828 45.941 45.100 0.023 0.000 0.762 104 G HN 1.454 nan 8.290 nan 0.000 0.511 105 E N -1.334 118.905 120.200 0.065 0.000 2.266 105 E HA 0.920 5.268 4.350 -0.003 0.000 0.268 105 E C -0.100 176.699 176.600 0.332 0.000 0.879 105 E CA 0.169 56.654 56.400 0.142 0.000 0.762 105 E CB 0.769 30.505 29.700 0.060 0.000 1.199 105 E HN 1.622 nan 8.360 nan 0.000 0.422 106 K N 0.822 121.371 120.400 0.249 0.000 2.402 106 K HA 0.567 4.885 4.320 -0.003 0.000 0.285 106 K C 0.805 177.512 176.600 0.177 0.000 1.054 106 K CA 0.043 56.440 56.287 0.183 0.000 1.001 106 K CB 0.185 32.731 32.500 0.077 0.000 0.946 106 K HN 1.379 nan 8.250 nan 0.000 0.473 107 G N 3.146 111.947 108.800 0.002 0.000 2.484 107 G HA2 0.298 4.257 3.960 -0.003 0.000 0.235 107 G HA3 0.298 4.257 3.960 -0.003 0.000 0.235 107 G C -0.873 173.629 174.900 -0.664 0.000 1.282 107 G CA -0.527 44.170 45.100 -0.671 0.000 0.857 107 G HN 0.603 nan 8.290 nan 0.000 0.571 108 P HA 0.008 nan 4.420 nan 0.000 0.249 108 P C 0.924 177.754 177.300 -0.783 0.000 1.241 108 P CA 0.304 63.026 63.100 -0.630 0.000 0.781 108 P CB 0.402 31.805 31.700 -0.496 0.000 1.088 109 E N 1.395 120.900 120.200 -1.158 0.000 2.118 109 E HA -0.237 4.112 4.350 -0.003 0.000 0.195 109 E C 2.200 178.581 176.600 -0.365 0.000 0.992 109 E CA 1.824 57.558 56.400 -1.110 0.000 0.804 109 E CB -0.170 29.021 29.700 -0.847 0.000 0.741 109 E HN 0.296 nan 8.360 nan 0.000 0.458 110 E N 0.972 121.013 120.200 -0.266 0.000 2.077 110 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 110 E C 1.873 178.428 176.600 -0.075 0.000 0.989 110 E CA 1.330 57.656 56.400 -0.122 0.000 0.800 110 E CB -0.939 28.699 29.700 -0.103 0.000 0.746 110 E HN 0.276 nan 8.360 nan 0.000 0.452 111 L N -0.178 120.992 121.223 -0.088 0.000 2.017 111 L HA -0.056 4.282 4.340 -0.003 0.000 0.208 111 L C 2.449 179.348 176.870 0.048 0.000 1.073 111 L CA 2.480 57.304 54.840 -0.026 0.000 0.745 111 L CB -0.750 41.293 42.059 -0.026 0.000 0.894 111 L HN 0.705 nan 8.230 nan 0.000 0.432 112 W N 0.658 121.887 121.300 -0.118 0.000 2.318 112 W HA -0.295 4.364 4.660 -0.002 0.000 0.313 112 W C 2.153 178.771 176.519 0.164 0.000 1.221 112 W CA 1.975 59.325 57.345 0.009 0.000 1.266 112 W CB -0.354 29.105 29.460 -0.002 0.000 1.150 112 W HN 0.347 nan 8.180 nan 0.000 0.496 113 N N 0.567 119.336 118.700 0.115 0.000 2.166 113 N HA -0.185 4.553 4.740 -0.003 0.000 0.186 113 N C 1.973 177.443 175.510 -0.067 0.000 1.019 113 N CA 2.223 55.292 53.050 0.033 0.000 0.856 113 N CB -0.840 37.690 38.487 0.072 0.000 0.993 113 N HN 0.231 nan 8.380 nan 0.000 0.426 114 S N 0.698 116.364 115.700 -0.056 0.000 2.419 114 S HA -0.046 4.422 4.470 -0.003 0.000 0.233 114 S C 1.672 176.199 174.600 -0.122 0.000 1.016 114 S CA 0.659 58.813 58.200 -0.076 0.000 0.974 114 S CB -0.427 62.742 63.200 -0.052 0.000 0.786 114 S HN 0.270 nan 8.310 nan 0.000 0.492 115 L N 1.649 122.778 121.223 -0.157 0.000 2.685 115 L HA 0.376 4.714 4.340 -0.003 0.000 0.233 115 L C 1.447 178.035 176.870 -0.469 0.000 1.173 115 L CA -0.347 54.359 54.840 -0.224 0.000 0.961 115 L CB -0.584 41.381 42.059 -0.157 0.000 1.217 115 L HN 0.383 nan 8.230 nan 0.000 0.478 116 G N 0.743 109.221 108.800 -0.536 0.000 2.588 116 G HA2 0.341 4.299 3.960 -0.003 0.000 0.278 116 G HA3 0.341 4.299 3.960 -0.003 0.000 0.278 116 G C -2.058 172.538 174.900 -0.507 0.000 1.307 116 G CA -0.548 44.044 45.100 -0.847 0.000 1.016 116 G HN 0.014 nan 8.290 nan 0.000 0.503 117 P HA 0.290 nan 4.420 nan 0.000 0.276 117 P C -1.037 175.894 177.300 -0.615 0.000 1.252 117 P CA -0.143 62.702 63.100 -0.425 0.000 0.802 117 P CB 1.027 32.604 31.700 -0.204 0.000 1.035 118 H N 0.048 119.049 119.070 -0.116 0.000 2.679 118 H HA 0.237 4.791 4.556 -0.002 0.000 0.367 118 H C -1.577 173.755 175.328 0.007 0.000 1.162 118 H CA -1.491 54.526 56.048 -0.052 0.000 1.181 118 H CB 1.154 30.945 29.762 0.049 0.000 1.693 118 H HN 0.260 nan 8.280 nan 0.000 0.538 119 P HA -0.092 nan 4.420 nan 0.000 0.216 119 P C 0.556 177.877 177.300 0.036 0.000 1.150 119 P CA 1.229 64.365 63.100 0.061 0.000 0.837 119 P CB 0.508 32.238 31.700 0.050 0.000 0.786 120 I N -5.446 115.166 120.570 0.069 0.000 3.145 120 I HA 0.585 4.753 4.170 -0.003 0.000 0.313 120 I C -3.211 172.924 176.117 0.031 0.000 1.122 120 I CA -3.395 57.896 61.300 -0.014 0.000 0.987 120 I CB 0.993 38.934 38.000 -0.098 0.000 1.236 120 I HN -0.348 nan 8.210 nan 0.000 0.453 121 P HA 0.395 nan 4.420 nan 0.000 0.275 121 P C -0.887 176.362 177.300 -0.085 0.000 1.227 121 P CA -0.189 62.899 63.100 -0.020 0.000 0.781 121 P CB 0.930 32.587 31.700 -0.072 0.000 0.906 122 V N 4.617 124.482 119.914 -0.081 0.000 2.443 122 V HA 0.351 4.469 4.120 -0.003 0.000 0.293 122 V C 0.070 175.945 176.094 -0.365 0.000 1.021 122 V CA -0.411 61.664 62.300 -0.374 0.000 0.848 122 V CB 1.387 32.783 31.823 -0.711 0.000 0.998 122 V HN 0.416 nan 8.190 nan 0.000 0.424 123 I N 5.406 125.721 120.570 -0.424 0.000 2.307 123 I HA 0.410 4.578 4.170 -0.003 0.000 0.289 123 I C -0.709 175.155 176.117 -0.422 0.000 1.021 123 I CA -0.146 60.987 61.300 -0.279 0.000 1.224 123 I CB 0.830 38.715 38.000 -0.193 0.000 1.376 123 I HN 0.407 nan 8.210 nan 0.000 0.470 124 F N 5.842 125.678 119.950 -0.190 0.000 2.404 124 F HA 0.389 4.915 4.527 -0.003 0.000 0.345 124 F C 0.485 176.229 175.800 -0.094 0.000 1.110 124 F CA -0.463 57.420 58.000 -0.194 0.000 1.130 124 F CB 0.881 39.717 39.000 -0.274 0.000 1.129 124 F HN 0.246 nan 8.300 nan 0.000 0.500 125 K N 4.731 125.196 120.400 0.108 0.000 2.559 125 K HA 0.360 4.678 4.320 -0.003 0.000 0.249 125 K C -2.842 173.923 176.600 0.274 0.000 0.958 125 K CA -1.944 54.428 56.287 0.142 0.000 0.901 125 K CB 1.724 34.252 32.500 0.046 0.000 1.124 125 K HN 0.203 nan 8.250 nan 0.000 0.437 126 P HA 0.017 nan 4.420 nan 0.000 0.271 126 P C -0.709 176.714 177.300 0.204 0.000 1.216 126 P CA -0.153 63.163 63.100 0.360 0.000 0.771 126 P CB 0.690 32.591 31.700 0.335 0.000 0.864 127 Q N 1.401 121.283 119.800 0.137 0.000 2.235 127 Q HA 0.225 4.563 4.340 -0.003 0.000 0.256 127 Q C 1.276 177.306 176.000 0.050 0.000 0.951 127 Q CA -0.272 55.587 55.803 0.095 0.000 0.890 127 Q CB 0.981 29.764 28.738 0.075 0.000 1.279 127 Q HN 0.376 nan 8.270 nan 0.000 0.444 128 T N 0.997 115.579 114.554 0.046 0.000 2.555 128 T HA -0.160 4.188 4.350 -0.003 0.000 0.264 128 T C 0.876 175.578 174.700 0.003 0.000 1.083 128 T CA 1.992 64.108 62.100 0.025 0.000 1.179 128 T CB 0.038 68.917 68.868 0.019 0.000 0.863 128 T HN 0.718 nan 8.240 nan 0.000 0.412 129 A N 0.615 123.429 122.820 -0.010 0.000 3.687 129 A HA 0.694 5.013 4.320 -0.003 0.000 0.164 129 A C 0.638 178.181 177.584 -0.067 0.000 1.564 129 A CA 0.183 52.200 52.037 -0.034 0.000 0.896 129 A CB -0.289 18.689 19.000 -0.035 0.000 1.731 129 A HN 0.518 nan 8.150 nan 0.000 0.607 130 N N 0.418 119.053 118.700 -0.109 0.000 2.723 130 N HA 0.433 5.172 4.740 -0.003 0.000 0.290 130 N C -0.487 174.916 175.510 -0.178 0.000 1.882 130 N CA -0.385 52.542 53.050 -0.206 0.000 0.851 130 N CB 0.064 38.340 38.487 -0.353 0.000 1.234 130 N HN 0.514 nan 8.380 nan 0.000 0.491 131 K N 0.080 120.421 120.400 -0.097 0.000 2.087 131 K HA 0.468 4.786 4.320 -0.003 0.000 0.255 131 K C 0.778 177.350 176.600 -0.047 0.000 0.988 131 K CA -0.829 55.421 56.287 -0.061 0.000 0.915 131 K CB 1.430 33.918 32.500 -0.020 0.000 1.043 131 K HN 0.169 nan 8.250 nan 0.000 0.457 132 M N 1.398 120.979 119.600 -0.031 0.000 2.216 132 M HA -0.061 4.417 4.480 -0.003 0.000 0.264 132 M C 1.671 177.970 176.300 -0.002 0.000 1.080 132 M CA 1.677 56.964 55.300 -0.022 0.000 1.153 132 M CB -0.406 32.181 32.600 -0.022 0.000 1.356 132 M HN 0.536 nan 8.290 nan 0.000 0.432 133 R N -0.530 119.983 120.500 0.022 0.000 2.346 133 R HA -0.001 4.338 4.340 -0.003 0.000 0.199 133 R C 1.071 177.401 176.300 0.051 0.000 1.015 133 R CA 0.756 56.879 56.100 0.038 0.000 1.058 133 R CB -1.034 29.364 30.300 0.163 0.000 0.921 133 R HN 0.509 nan 8.270 nan 0.000 0.475 134 N N 1.939 120.671 118.700 0.054 0.000 2.142 134 N HA -0.181 4.557 4.740 -0.003 0.000 0.186 134 N C 1.652 177.263 175.510 0.168 0.000 1.023 134 N CA 1.344 54.447 53.050 0.089 0.000 0.852 134 N CB -0.099 38.448 38.487 0.099 0.000 0.998 134 N HN 0.427 nan 8.380 nan 0.000 0.424 135 R N 0.735 121.343 120.500 0.179 0.000 2.237 135 R HA -0.016 4.323 4.340 -0.003 0.000 0.219 135 R C 0.954 177.381 176.300 0.212 0.000 1.080 135 R CA 0.880 57.152 56.100 0.287 0.000 0.995 135 R CB -0.275 30.116 30.300 0.151 0.000 0.875 135 R HN 0.124 nan 8.270 nan 0.000 0.462 136 L N 1.648 122.895 121.223 0.040 0.000 2.627 136 L HA 0.121 4.459 4.340 -0.003 0.000 0.233 136 L C 0.769 177.617 176.870 -0.036 0.000 1.144 136 L CA 0.750 55.556 54.840 -0.056 0.000 0.892 136 L CB -0.438 41.417 42.059 -0.339 0.000 1.039 136 L HN 0.198 nan 8.230 nan 0.000 0.442 137 Q N -0.747 118.939 119.800 -0.191 0.000 2.500 137 Q HA 0.234 4.572 4.340 -0.003 0.000 0.215 137 Q C -0.366 175.320 176.000 -0.523 0.000 1.062 137 Q CA -0.267 55.298 55.803 -0.396 0.000 0.996 137 Q CB 1.285 29.605 28.738 -0.696 0.000 1.239 137 Q HN -0.063 nan 8.270 nan 0.000 0.578 138 V N 2.472 122.145 119.914 -0.402 0.000 2.304 138 V HA 0.199 4.318 4.120 -0.003 0.000 0.269 138 V C -0.757 175.163 176.094 -0.289 0.000 1.036 138 V CA -0.195 61.967 62.300 -0.231 0.000 0.840 138 V CB -0.466 31.315 31.823 -0.069 0.000 1.036 138 V HN 0.473 nan 8.190 nan 0.000 0.466 139 F N 7.174 127.147 119.950 0.038 0.000 2.445 139 F HA 0.315 4.840 4.527 -0.003 0.000 0.359 139 F C -0.470 175.342 175.800 0.020 0.000 1.101 139 F CA -1.947 56.066 58.000 0.023 0.000 1.177 139 F CB 0.974 39.978 39.000 0.007 0.000 1.110 139 F HN 0.361 nan 8.300 nan 0.000 0.522 140 P HA -0.224 nan 4.420 nan 0.000 0.219 140 P C 0.755 178.119 177.300 0.106 0.000 1.146 140 P CA 1.469 64.635 63.100 0.109 0.000 0.808 140 P CB 0.126 31.878 31.700 0.086 0.000 0.779 141 E N -0.007 120.268 120.200 0.125 0.000 2.511 141 E HA 0.018 4.367 4.350 -0.003 0.000 0.196 141 E C 0.444 177.088 176.600 0.074 0.000 1.066 141 E CA 0.109 56.556 56.400 0.078 0.000 0.871 141 E CB -0.624 29.098 29.700 0.037 0.000 0.863 141 E HN 0.119 nan 8.360 nan 0.000 0.520 142 V N 2.729 122.701 119.914 0.096 0.000 2.405 142 V HA 0.019 4.137 4.120 -0.003 0.000 0.264 142 V C 0.967 177.085 176.094 0.039 0.000 1.048 142 V CA 0.146 62.486 62.300 0.067 0.000 0.966 142 V CB 0.737 32.615 31.823 0.092 0.000 1.015 142 V HN 0.172 nan 8.190 nan 0.000 0.477 143 E N 1.943 122.145 120.200 0.003 0.000 2.460 143 E HA 0.053 4.401 4.350 -0.003 0.000 0.200 143 E C 0.797 177.326 176.600 -0.119 0.000 1.011 143 E CA 0.094 56.465 56.400 -0.049 0.000 0.912 143 E CB 0.472 30.141 29.700 -0.051 0.000 0.953 143 E HN 0.809 nan 8.360 nan 0.000 0.494 144 T N -0.757 113.711 114.554 -0.144 0.000 2.899 144 T HA 0.195 4.544 4.350 -0.003 0.000 0.284 144 T C 0.847 175.540 174.700 -0.012 0.000 1.004 144 T CA -0.729 61.301 62.100 -0.117 0.000 1.043 144 T CB 1.238 70.024 68.868 -0.138 0.000 1.013 144 T HN -0.193 nan 8.240 nan 0.000 0.518 145 N N 0.594 119.335 118.700 0.069 0.000 2.409 145 N HA 0.134 4.872 4.740 -0.003 0.000 0.179 145 N C 0.457 176.045 175.510 0.130 0.000 1.032 145 N CA 0.377 53.528 53.050 0.168 0.000 0.898 145 N CB -0.111 38.559 38.487 0.306 0.000 0.971 145 N HN 0.864 nan 8.380 nan 0.000 0.441 146 A N 0.614 123.376 122.820 -0.096 0.000 2.330 146 A HA 0.620 4.938 4.320 -0.003 0.000 0.327 146 A C -0.356 177.024 177.584 -0.340 0.000 1.155 146 A CA -0.450 51.251 52.037 -0.559 0.000 0.803 146 A CB 1.512 19.916 19.000 -0.993 0.000 1.208 146 A HN -0.090 nan 8.150 nan 0.000 0.477 147 V N 2.630 122.234 119.914 -0.517 0.000 2.628 147 V HA 0.508 4.626 4.120 -0.003 0.000 0.306 147 V C -0.842 174.821 176.094 -0.718 0.000 1.045 147 V CA -0.566 61.409 62.300 -0.542 0.000 0.905 147 V CB 1.651 33.065 31.823 -0.681 0.000 0.997 147 V HN 0.833 nan 8.190 nan 0.000 0.436 148 L N 5.628 126.498 121.223 -0.588 0.000 2.319 148 L HA 0.679 5.017 4.340 -0.003 0.000 0.281 148 L C -0.585 175.961 176.870 -0.539 0.000 1.005 148 L CA -0.166 54.180 54.840 -0.824 0.000 0.828 148 L CB 1.241 42.718 42.059 -0.970 0.000 1.227 148 L HN 0.766 nan 8.230 nan 0.000 0.415 149 M N 5.652 124.996 119.600 -0.426 0.000 2.205 149 M HA 0.710 5.188 4.480 -0.003 0.000 0.344 149 M C -1.643 174.552 176.300 -0.176 0.000 1.085 149 M CA -0.413 54.765 55.300 -0.203 0.000 1.001 149 M CB 1.310 33.932 32.600 0.037 0.000 1.626 149 M HN 0.454 nan 8.290 nan 0.000 0.442 150 V N 4.253 124.054 119.914 -0.188 0.000 2.686 150 V HA 0.354 4.473 4.120 -0.003 0.000 0.306 150 V C -0.687 175.359 176.094 -0.080 0.000 1.065 150 V CA -1.128 61.087 62.300 -0.142 0.000 0.894 150 V CB 2.064 33.720 31.823 -0.278 0.000 1.004 150 V HN 0.762 nan 8.190 nan 0.000 0.424 151 D N 3.139 123.529 120.400 -0.015 0.000 2.400 151 D HA 0.038 4.676 4.640 -0.003 0.000 0.238 151 D C 0.658 176.974 176.300 0.026 0.000 1.157 151 D CA 0.030 54.034 54.000 0.007 0.000 0.889 151 D CB 1.140 41.952 40.800 0.020 0.000 1.199 151 D HN 0.822 nan 8.370 nan 0.000 0.436 152 D N 0.300 120.722 120.400 0.037 0.000 2.348 152 D HA -0.122 4.516 4.640 -0.003 0.000 0.248 152 D C 0.279 176.624 176.300 0.075 0.000 1.142 152 D CA 0.127 54.164 54.000 0.062 0.000 0.904 152 D CB -0.082 40.763 40.800 0.075 0.000 0.901 152 D HN 0.379 nan 8.370 nan 0.000 0.523 153 D N -1.343 119.096 120.400 0.066 0.000 2.556 153 D HA 0.031 4.670 4.640 -0.003 0.000 0.237 153 D C -0.490 175.845 176.300 0.057 0.000 1.296 153 D CA -0.267 53.768 54.000 0.058 0.000 0.807 153 D CB -0.197 40.630 40.800 0.044 0.000 1.084 153 D HN -0.150 nan 8.370 nan 0.000 0.510 154 T N 1.239 115.842 114.554 0.081 0.000 2.824 154 T HA 0.481 4.829 4.350 -0.003 0.000 0.282 154 T C -0.992 173.787 174.700 0.131 0.000 0.993 154 T CA -0.620 61.531 62.100 0.083 0.000 0.967 154 T CB 2.055 70.972 68.868 0.083 0.000 0.960 154 T HN 0.054 nan 8.240 nan 0.000 0.441 155 L N 5.101 126.344 121.223 0.034 0.000 2.295 155 L HA 0.620 4.959 4.340 -0.003 0.000 0.281 155 L C -1.168 175.643 176.870 -0.099 0.000 1.018 155 L CA -0.482 54.309 54.840 -0.082 0.000 0.841 155 L CB 0.205 42.133 42.059 -0.219 0.000 1.218 155 L HN 0.619 nan 8.230 nan 0.000 0.424 156 I N 3.958 124.539 120.570 0.019 0.000 2.336 156 I HA 0.372 4.540 4.170 -0.003 0.000 0.292 156 I C 0.622 176.781 176.117 0.070 0.000 0.991 156 I CA -0.596 60.708 61.300 0.006 0.000 1.227 156 I CB 1.774 39.828 38.000 0.090 0.000 1.366 156 I HN 0.738 nan 8.210 nan 0.000 0.466 157 S N 4.569 120.277 115.700 0.014 0.000 2.576 157 S HA 0.207 4.675 4.470 -0.003 0.000 0.272 157 S C 1.241 175.993 174.600 0.253 0.000 1.352 157 S CA -0.092 58.188 58.200 0.134 0.000 1.021 157 S CB 1.435 64.690 63.200 0.091 0.000 0.887 157 S HN 0.756 nan 8.310 nan 0.000 0.542 158 A N 1.635 124.615 122.820 0.266 0.000 1.902 158 A HA -0.117 4.201 4.320 -0.003 0.000 0.217 158 A C 2.264 179.976 177.584 0.214 0.000 1.181 158 A CA 1.800 53.960 52.037 0.206 0.000 0.623 158 A CB -1.201 17.870 19.000 0.119 0.000 0.818 158 A HN 0.857 nan 8.150 nan 0.000 0.443 159 Q N 0.417 120.330 119.800 0.187 0.000 2.077 159 Q HA -0.179 4.160 4.340 -0.003 0.000 0.206 159 Q C 1.675 177.838 176.000 0.271 0.000 0.989 159 Q CA 1.956 57.859 55.803 0.167 0.000 0.853 159 Q CB -0.343 28.523 28.738 0.215 0.000 0.907 159 Q HN 0.656 nan 8.270 nan 0.000 0.418 160 D N -0.278 120.294 120.400 0.286 0.000 2.117 160 D HA -0.104 4.534 4.640 -0.003 0.000 0.198 160 D C 1.913 178.551 176.300 0.564 0.000 0.982 160 D CA 0.876 55.097 54.000 0.369 0.000 0.828 160 D CB -0.009 40.805 40.800 0.023 0.000 0.967 160 D HN 0.235 nan 8.370 nan 0.000 0.464 161 L N 0.502 122.007 121.223 0.471 0.000 2.027 161 L HA -0.139 4.200 4.340 -0.003 0.000 0.206 161 L C 2.673 179.791 176.870 0.415 0.000 1.074 161 L CA 0.596 55.769 54.840 0.554 0.000 0.745 161 L CB -0.493 41.840 42.059 0.457 0.000 0.898 161 L HN -0.090 nan 8.230 nan 0.000 0.433 162 V N -0.278 119.852 119.914 0.360 0.000 2.332 162 V HA -0.329 3.789 4.120 -0.003 0.000 0.248 162 V C 2.259 178.529 176.094 0.293 0.000 1.055 162 V CA 2.092 64.586 62.300 0.323 0.000 1.038 162 V CB -0.573 31.400 31.823 0.250 0.000 0.651 162 V HN 0.351 nan 8.190 nan 0.000 0.450 163 F N 1.346 121.396 119.950 0.168 0.000 2.113 163 F HA -0.043 4.482 4.527 -0.003 0.000 0.297 163 F C 2.278 178.132 175.800 0.090 0.000 1.103 163 F CA 1.344 59.422 58.000 0.130 0.000 1.248 163 F CB -0.730 38.371 39.000 0.167 0.000 0.999 163 F HN 0.066 nan 8.300 nan 0.000 0.475 164 A N -0.007 122.823 122.820 0.017 0.000 1.933 164 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 164 A C 2.160 179.435 177.584 -0.515 0.000 1.175 164 A CA 1.619 53.523 52.037 -0.221 0.000 0.628 164 A CB -1.651 17.401 19.000 0.086 0.000 0.814 164 A HN 0.531 nan 8.150 nan 0.000 0.444 165 F N 2.122 121.521 119.950 -0.919 0.000 2.134 165 F HA -0.173 4.352 4.527 -0.003 0.000 0.299 165 F C 2.691 178.283 175.800 -0.346 0.000 1.097 165 F CA 1.781 59.118 58.000 -1.104 0.000 1.264 165 F CB -0.609 37.881 39.000 -0.849 0.000 1.001 165 F HN 0.316 nan 8.300 nan 0.000 0.479 166 S N 0.261 115.743 115.700 -0.364 0.000 2.419 166 S HA -0.143 4.325 4.470 -0.003 0.000 0.233 166 S C 2.047 176.445 174.600 -0.337 0.000 1.016 166 S CA 1.216 59.203 58.200 -0.354 0.000 0.974 166 S CB -0.844 62.258 63.200 -0.163 0.000 0.786 166 S HN 0.333 nan 8.310 nan 0.000 0.492 167 I N 0.264 120.609 120.570 -0.374 0.000 2.277 167 I HA 0.037 4.205 4.170 -0.003 0.000 0.243 167 I C 2.227 178.321 176.117 -0.038 0.000 1.094 167 I CA 0.633 61.798 61.300 -0.224 0.000 1.393 167 I CB -1.526 36.270 38.000 -0.341 0.000 1.078 167 I HN 0.507 nan 8.210 nan 0.000 0.417 168 W N 2.512 123.658 121.300 -0.257 0.000 2.342 168 W HA -0.252 4.406 4.660 -0.003 0.000 0.297 168 W C 2.540 178.964 176.519 -0.159 0.000 1.213 168 W CA 1.627 58.896 57.345 -0.126 0.000 1.251 168 W CB -0.304 29.070 29.460 -0.144 0.000 1.136 168 W HN 0.193 nan 8.180 nan 0.000 0.526 169 Q N -0.315 119.317 119.800 -0.280 0.000 2.234 169 Q HA -0.282 4.056 4.340 -0.003 0.000 0.206 169 Q C 2.037 177.718 176.000 -0.533 0.000 0.980 169 Q CA 1.888 57.402 55.803 -0.482 0.000 0.869 169 Q CB -0.358 28.137 28.738 -0.404 0.000 0.912 169 Q HN 0.553 nan 8.270 nan 0.000 0.436 170 Q N -1.155 118.367 119.800 -0.464 0.000 2.424 170 Q HA 0.040 4.378 4.340 -0.003 0.000 0.204 170 Q C -0.310 175.113 176.000 -0.962 0.000 0.933 170 Q CA 0.319 55.741 55.803 -0.635 0.000 0.929 170 Q CB 0.636 29.012 28.738 -0.603 0.000 1.037 170 Q HN 0.222 nan 8.270 nan 0.000 0.511 171 F N -0.923 118.791 119.950 -0.394 0.000 2.566 171 F HA 0.312 4.838 4.527 -0.003 0.000 0.347 171 F C -2.101 173.373 175.800 -0.543 0.000 1.515 171 F CA -1.984 55.822 58.000 -0.324 0.000 1.103 171 F CB 1.337 40.230 39.000 -0.178 0.000 1.385 171 F HN -0.089 nan 8.300 nan 0.000 0.560 172 P HA -0.193 nan 4.420 nan 0.000 0.217 172 P C 1.056 178.218 177.300 -0.231 0.000 1.148 172 P CA 1.567 64.044 63.100 -1.038 0.000 0.828 172 P CB 0.132 31.375 31.700 -0.762 0.000 0.783 173 D N -2.242 118.152 120.400 -0.011 0.000 2.328 173 D HA -0.014 4.624 4.640 -0.003 0.000 0.221 173 D C 0.486 177.023 176.300 0.395 0.000 1.072 173 D CA 0.285 54.439 54.000 0.258 0.000 0.850 173 D CB -0.315 40.611 40.800 0.209 0.000 0.922 173 D HN 0.233 nan 8.370 nan 0.000 0.516 174 Q N -0.266 119.716 119.800 0.304 0.000 2.416 174 Q HA 0.536 4.874 4.340 -0.003 0.000 0.279 174 Q C -0.399 175.819 176.000 0.362 0.000 1.101 174 Q CA -0.962 55.001 55.803 0.267 0.000 0.830 174 Q CB 2.745 31.578 28.738 0.160 0.000 1.402 174 Q HN 0.078 nan 8.270 nan 0.000 0.445 175 I N 2.535 123.249 120.570 0.241 0.000 2.322 175 I HA 0.123 4.291 4.170 -0.003 0.000 0.292 175 I C -0.510 175.748 176.117 0.234 0.000 1.060 175 I CA -0.308 61.153 61.300 0.269 0.000 1.309 175 I CB 0.300 38.360 38.000 0.100 0.000 1.415 175 I HN 0.295 nan 8.210 nan 0.000 0.492 176 I N 6.262 127.023 120.570 0.318 0.000 2.304 176 I HA 0.526 4.694 4.170 -0.003 0.000 0.291 176 I C 0.684 176.837 176.117 0.060 0.000 1.018 176 I CA 0.026 61.430 61.300 0.174 0.000 1.260 176 I CB 0.513 38.655 38.000 0.238 0.000 1.390 176 I HN 0.625 nan 8.210 nan 0.000 0.475 177 G N 4.520 113.272 108.800 -0.080 0.000 2.687 177 G HA2 0.568 4.526 3.960 -0.003 0.000 0.291 177 G HA3 0.568 4.526 3.960 -0.003 0.000 0.291 177 G C -0.669 174.097 174.900 -0.223 0.000 1.420 177 G CA -0.389 44.585 45.100 -0.210 0.000 0.796 177 G HN 0.250 nan 8.290 nan 0.000 0.485 178 F N -0.645 119.447 119.950 0.238 0.000 2.695 178 F HA 0.338 4.863 4.527 -0.003 0.000 0.303 178 F C 0.761 176.745 175.800 0.307 0.000 1.091 178 F CA -0.261 57.925 58.000 0.310 0.000 1.300 178 F CB 1.031 40.160 39.000 0.215 0.000 1.071 178 F HN 0.078 nan 8.300 nan 0.000 0.578 179 V N 3.510 123.585 119.914 0.268 0.000 2.340 179 V HA 0.328 4.446 4.120 -0.003 0.000 0.277 179 V C -2.409 173.632 176.094 -0.088 0.000 1.017 179 V CA -1.742 60.606 62.300 0.080 0.000 0.820 179 V CB 1.272 33.160 31.823 0.109 0.000 1.028 179 V HN -0.143 nan 8.190 nan 0.000 0.436 180 P HA 0.598 nan 4.420 nan 0.000 0.288 180 P C -0.848 176.339 177.300 -0.188 0.000 1.267 180 P CA -0.526 62.306 63.100 -0.446 0.000 0.815 180 P CB 2.053 33.106 31.700 -1.078 0.000 0.989 181 R N 1.526 122.004 120.500 -0.036 0.000 2.831 181 R HA 0.584 4.922 4.340 -0.003 0.000 0.266 181 R C -0.060 176.284 176.300 0.073 0.000 1.051 181 R CA -0.695 55.397 56.100 -0.014 0.000 0.943 181 R CB 2.362 32.652 30.300 -0.016 0.000 1.228 181 R HN 0.659 nan 8.270 nan 0.000 0.467 182 K N -0.584 119.815 120.400 -0.002 0.000 2.533 182 K HA 0.483 4.801 4.320 -0.003 0.000 0.284 182 K C -1.051 175.641 176.600 0.153 0.000 1.025 182 K CA -0.952 55.423 56.287 0.148 0.000 0.900 182 K CB 1.844 34.461 32.500 0.195 0.000 1.519 182 K HN 0.667 nan 8.250 nan 0.000 0.432 183 H N -0.722 118.439 119.070 0.152 0.000 2.622 183 H HA 0.711 5.266 4.556 -0.003 0.000 0.363 183 H C -0.702 174.799 175.328 0.287 0.000 1.151 183 H CA -0.802 55.358 56.048 0.187 0.000 1.184 183 H CB 1.679 31.513 29.762 0.120 0.000 1.643 183 H HN 0.636 nan 8.280 nan 0.000 0.531 184 V N -0.249 119.772 119.914 0.179 0.000 3.141 184 V HA 0.763 4.881 4.120 -0.003 0.000 0.312 184 V C -0.403 175.821 176.094 0.217 0.000 1.157 184 V CA -0.864 61.501 62.300 0.108 0.000 1.041 184 V CB 1.648 33.495 31.823 0.039 0.000 1.071 184 V HN 0.890 nan 8.190 nan 0.000 0.441 185 S N 0.115 115.889 115.700 0.124 0.000 2.614 185 S HA 0.640 5.108 4.470 -0.003 0.000 0.275 185 S C 0.120 174.714 174.600 -0.010 0.000 1.161 185 S CA 0.247 58.467 58.200 0.033 0.000 0.969 185 S CB 1.680 64.861 63.200 -0.032 0.000 1.059 185 S HN 1.559 nan 8.310 nan 0.000 0.482 186 T N -0.149 114.387 114.554 -0.029 0.000 3.091 186 T HA 0.401 4.749 4.350 -0.003 0.000 0.277 186 T C 0.128 174.805 174.700 -0.039 0.000 0.996 186 T CA 0.176 62.260 62.100 -0.027 0.000 0.897 186 T CB -0.170 68.688 68.868 -0.018 0.000 1.109 186 T HN 0.889 nan 8.240 nan 0.000 0.534 187 S N 0.267 115.928 115.700 -0.065 0.000 2.566 187 S HA 0.566 5.034 4.470 -0.003 0.000 0.273 187 S C -0.658 173.873 174.600 -0.114 0.000 1.157 187 S CA -0.646 57.513 58.200 -0.067 0.000 0.938 187 S CB 1.629 64.798 63.200 -0.052 0.000 1.087 187 S HN 0.117 nan 8.310 nan 0.000 0.474 188 S N 2.254 117.902 115.700 -0.086 0.000 2.673 188 S HA 0.422 4.891 4.470 -0.003 0.000 0.308 188 S C 1.624 176.141 174.600 -0.137 0.000 1.246 188 S CA 0.871 59.013 58.200 -0.097 0.000 1.077 188 S CB -0.170 63.004 63.200 -0.044 0.000 0.814 188 S HN 2.157 nan 8.310 nan 0.000 0.503 189 G N 2.911 111.576 108.800 -0.224 0.000 2.267 189 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.257 189 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.257 189 G C 0.111 174.809 174.900 -0.338 0.000 0.998 189 G CA 0.017 44.994 45.100 -0.204 0.000 0.620 189 G HN 0.658 nan 8.290 nan 0.000 0.529 190 I N 0.803 121.139 120.570 -0.390 0.000 2.359 190 I HA 0.573 4.741 4.170 -0.003 0.000 0.294 190 I C -0.127 175.746 176.117 -0.407 0.000 0.987 190 I CA -1.038 60.109 61.300 -0.255 0.000 1.225 190 I CB 1.034 38.979 38.000 -0.093 0.000 1.366 190 I HN 0.033 nan 8.210 nan 0.000 0.466 191 Y N 3.474 123.851 120.300 0.128 0.000 2.509 191 Y HA 0.544 5.093 4.550 -0.003 0.000 0.341 191 Y C 0.323 176.331 175.900 0.181 0.000 1.038 191 Y CA -0.681 57.525 58.100 0.177 0.000 1.089 191 Y CB 2.108 40.704 38.460 0.227 0.000 1.241 191 Y HN 0.467 nan 8.280 nan 0.000 0.468 192 S N 1.129 117.052 115.700 0.371 0.000 2.570 192 S HA 0.528 4.996 4.470 -0.003 0.000 0.286 192 S C -1.986 172.831 174.600 0.361 0.000 1.099 192 S CA -0.540 57.841 58.200 0.302 0.000 0.913 192 S CB 0.794 64.109 63.200 0.193 0.000 1.085 192 S HN 0.544 nan 8.310 nan 0.000 0.480 193 Y N 2.301 122.739 120.300 0.231 0.000 2.342 193 Y HA 0.699 5.247 4.550 -0.003 0.000 0.334 193 Y C 0.278 176.319 175.900 0.234 0.000 1.067 193 Y CA 0.562 58.812 58.100 0.250 0.000 1.128 193 Y CB 1.175 39.793 38.460 0.264 0.000 1.200 193 Y HN 0.979 nan 8.280 nan 0.000 0.464 194 G N 2.070 110.610 108.800 -0.433 0.000 2.489 194 G HA2 0.481 4.439 3.960 -0.003 0.000 0.305 194 G HA3 0.481 4.439 3.960 -0.003 0.000 0.305 194 G C -1.133 173.597 174.900 -0.282 0.000 1.311 194 G CA -0.311 44.612 45.100 -0.294 0.000 0.813 194 G HN 1.051 nan 8.290 nan 0.000 0.480 195 G N -1.377 107.357 108.800 -0.110 0.000 3.234 195 G HA2 0.535 4.493 3.960 -0.003 0.000 0.159 195 G HA3 0.535 4.493 3.960 -0.003 0.000 0.159 195 G C 0.843 175.780 174.900 0.062 0.000 1.175 195 G CA 0.352 45.461 45.100 0.014 0.000 0.900 195 G HN 1.171 nan 8.290 nan 0.000 0.621 196 F N 0.722 120.637 119.950 -0.059 0.000 2.604 196 F HA 0.153 4.678 4.527 -0.003 0.000 0.298 196 F C 1.839 177.610 175.800 -0.048 0.000 1.131 196 F CA 1.169 59.142 58.000 -0.047 0.000 1.457 196 F CB 0.001 38.982 39.000 -0.032 0.000 1.095 196 F HN 0.257 nan 8.300 nan 0.000 0.574 197 E N 1.729 121.520 120.200 -0.681 0.000 2.418 197 E HA 0.069 4.418 4.350 -0.003 0.000 0.197 197 E C 0.318 176.718 176.600 -0.333 0.000 1.026 197 E CA 0.456 56.460 56.400 -0.660 0.000 0.862 197 E CB -0.412 28.991 29.700 -0.495 0.000 0.799 197 E HN 0.484 nan 8.360 nan 0.000 0.518 198 L N 1.127 122.219 121.223 -0.219 0.000 2.322 198 L HA 0.423 4.761 4.340 -0.003 0.000 0.279 198 L C 0.751 177.557 176.870 -0.106 0.000 1.036 198 L CA -0.966 53.791 54.840 -0.137 0.000 0.807 198 L CB 0.881 42.882 42.059 -0.097 0.000 1.226 198 L HN 0.101 nan 8.230 nan 0.000 0.433 199 Q N 1.425 121.169 119.800 -0.092 0.000 2.349 199 Q HA 0.143 4.481 4.340 -0.003 0.000 0.287 199 Q C 0.287 176.230 176.000 -0.094 0.000 1.044 199 Q CA 0.245 55.999 55.803 -0.082 0.000 0.918 199 Q CB 0.169 28.864 28.738 -0.072 0.000 1.242 199 Q HN 0.637 nan 8.270 nan 0.000 0.405 200 T N 2.414 116.909 114.554 -0.099 0.000 2.900 200 T HA 0.287 4.636 4.350 -0.003 0.000 0.307 200 T C -1.408 173.168 174.700 -0.207 0.000 1.065 200 T CA -0.559 61.450 62.100 -0.151 0.000 1.105 200 T CB 0.369 69.161 68.868 -0.127 0.000 0.979 200 T HN 0.634 nan 8.240 nan 0.000 0.544 201 P HA 0.195 nan 4.420 nan 0.000 0.214 201 P C 0.640 177.764 177.300 -0.294 0.000 1.167 201 P CA 0.127 62.989 63.100 -0.396 0.000 0.882 201 P CB -0.441 30.728 31.700 -0.885 0.000 0.777 202 G N 1.107 109.699 108.800 -0.347 0.000 2.474 202 G HA2 0.061 4.020 3.960 -0.003 0.000 0.233 202 G HA3 0.061 4.020 3.960 -0.003 0.000 0.233 202 G C -1.701 173.124 174.900 -0.124 0.000 1.278 202 G CA -0.476 44.507 45.100 -0.196 0.000 0.861 202 G HN 0.140 nan 8.290 nan 0.000 0.567 203 P HA 0.125 nan 4.420 nan 0.000 0.245 203 P C 1.201 178.471 177.300 -0.049 0.000 1.212 203 P CA 0.789 63.855 63.100 -0.057 0.000 0.774 203 P CB 0.508 32.184 31.700 -0.039 0.000 0.999 204 G N -0.727 108.040 108.800 -0.054 0.000 2.606 204 G HA2 0.180 4.138 3.960 -0.003 0.000 0.262 204 G HA3 0.180 4.138 3.960 -0.003 0.000 0.262 204 G C 0.038 174.915 174.900 -0.038 0.000 1.394 204 G CA -0.392 44.684 45.100 -0.040 0.000 1.044 204 G HN -0.020 nan 8.290 nan 0.000 0.553 205 N N -0.555 118.130 118.700 -0.024 0.000 2.260 205 N HA 0.402 5.140 4.740 -0.003 0.000 0.230 205 N C 1.237 176.739 175.510 -0.013 0.000 1.323 205 N CA 1.106 54.148 53.050 -0.014 0.000 0.897 205 N CB -0.191 38.295 38.487 -0.003 0.000 1.146 205 N HN 1.085 nan 8.380 nan 0.000 0.460 206 G N -0.347 108.455 108.800 0.004 0.000 2.574 206 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.295 206 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.295 206 G C -0.363 174.540 174.900 0.005 0.000 1.300 206 G CA 0.751 45.862 45.100 0.018 0.000 0.944 206 G HN 0.754 nan 8.290 nan 0.000 0.551 207 D N -1.520 118.894 120.400 0.023 0.000 2.585 207 D HA 0.661 5.299 4.640 -0.003 0.000 0.254 207 D C -0.248 176.048 176.300 -0.006 0.000 1.067 207 D CA -0.416 53.589 54.000 0.008 0.000 1.090 207 D CB 1.307 42.147 40.800 0.066 0.000 1.408 207 D HN 0.398 nan 8.370 nan 0.000 0.554 208 Q N -0.204 119.578 119.800 -0.030 0.000 2.456 208 Q HA 0.394 4.732 4.340 -0.003 0.000 0.283 208 Q C -1.258 174.815 176.000 0.122 0.000 1.084 208 Q CA -0.815 54.963 55.803 -0.042 0.000 0.801 208 Q CB 2.365 30.954 28.738 -0.248 0.000 1.434 208 Q HN 0.620 nan 8.270 nan 0.000 0.419 209 Y N -2.358 118.024 120.300 0.138 0.000 2.524 209 Y HA 0.633 5.181 4.550 -0.003 0.000 0.347 209 Y C 0.129 176.136 175.900 0.177 0.000 1.005 209 Y CA -0.941 57.231 58.100 0.120 0.000 1.025 209 Y CB 1.500 39.963 38.460 0.005 0.000 1.275 209 Y HN 0.516 nan 8.280 nan 0.000 0.460 210 S N 1.709 117.578 115.700 0.283 0.000 2.780 210 S HA 0.529 4.997 4.470 -0.003 0.000 0.248 210 S C -0.300 174.368 174.600 0.114 0.000 1.036 210 S CA -0.253 57.997 58.200 0.084 0.000 1.061 210 S CB -0.129 63.035 63.200 -0.060 0.000 1.037 210 S HN 0.703 nan 8.310 nan 0.000 0.584 211 M N 1.034 120.774 119.600 0.234 0.000 2.520 211 M HA 0.522 5.001 4.480 -0.003 0.000 0.283 211 M C -1.926 174.457 176.300 0.138 0.000 1.237 211 M CA -0.588 54.806 55.300 0.156 0.000 0.885 211 M CB 2.800 35.490 32.600 0.152 0.000 1.727 211 M HN -0.110 nan 8.290 nan 0.000 0.468 212 V N 3.163 123.125 119.914 0.080 0.000 2.482 212 V HA 0.424 4.542 4.120 -0.003 0.000 0.295 212 V C -0.313 175.807 176.094 0.043 0.000 1.026 212 V CA -0.766 61.555 62.300 0.036 0.000 0.856 212 V CB 1.828 33.678 31.823 0.045 0.000 1.001 212 V HN 0.691 nan 8.190 nan 0.000 0.424 213 L N 5.575 126.831 121.223 0.054 0.000 2.490 213 L HA 0.220 4.558 4.340 -0.003 0.000 0.274 213 L C 1.767 178.665 176.870 0.046 0.000 1.201 213 L CA 0.125 54.997 54.840 0.053 0.000 0.869 213 L CB 0.469 42.571 42.059 0.071 0.000 1.123 213 L HN 0.777 nan 8.230 nan 0.000 0.484 214 I N -0.581 119.996 120.570 0.011 0.000 3.111 214 I HA 0.014 4.182 4.170 -0.003 0.000 0.272 214 I C 1.905 178.074 176.117 0.086 0.000 1.268 214 I CA 1.065 62.393 61.300 0.047 0.000 1.467 214 I CB -0.419 37.539 38.000 -0.070 0.000 1.087 214 I HN 0.734 nan 8.210 nan 0.000 0.467 215 G N 1.518 110.348 108.800 0.049 0.000 2.535 215 G HA2 0.127 4.085 3.960 -0.003 0.000 0.218 215 G HA3 0.127 4.085 3.960 -0.003 0.000 0.218 215 G C 0.831 175.762 174.900 0.052 0.000 1.122 215 G CA 0.568 45.692 45.100 0.040 0.000 0.769 215 G HN 0.650 nan 8.290 nan 0.000 0.549 216 A N 0.105 122.982 122.820 0.094 0.000 3.453 216 A HA 0.650 4.968 4.320 -0.003 0.000 0.262 216 A C 0.032 177.711 177.584 0.157 0.000 1.026 216 A CA 0.329 52.463 52.037 0.163 0.000 0.938 216 A CB 0.113 19.281 19.000 0.280 0.000 1.246 216 A HN 0.873 nan 8.150 nan 0.000 0.546 217 S N -0.814 114.892 115.700 0.010 0.000 2.656 217 S HA 0.888 5.357 4.470 -0.003 0.000 0.273 217 S C -1.115 173.363 174.600 -0.204 0.000 1.168 217 S CA -0.691 57.503 58.200 -0.009 0.000 0.817 217 S CB 1.202 64.491 63.200 0.148 0.000 1.146 217 S HN 0.339 nan 8.310 nan 0.000 0.475 218 F N 1.733 121.653 119.950 -0.051 0.000 2.482 218 F HA 0.812 5.337 4.527 -0.003 0.000 0.331 218 F C -0.399 175.375 175.800 -0.044 0.000 1.115 218 F CA -0.594 57.249 58.000 -0.261 0.000 0.955 218 F CB 1.850 40.678 39.000 -0.287 0.000 1.136 218 F HN 0.764 nan 8.300 nan 0.000 0.452 219 F N 0.386 120.307 119.950 -0.049 0.000 2.713 219 F HA 0.431 4.956 4.527 -0.003 0.000 0.311 219 F C -1.083 174.867 175.800 0.248 0.000 1.141 219 F CA -1.441 56.717 58.000 0.263 0.000 0.939 219 F CB 0.838 40.000 39.000 0.270 0.000 1.325 219 F HN 0.265 nan 8.300 nan 0.000 0.453 220 N N 1.206 120.423 118.700 0.861 0.000 2.483 220 N HA 0.026 4.765 4.740 -0.003 0.000 0.264 220 N C 1.147 176.886 175.510 0.382 0.000 1.197 220 N CA 0.905 54.288 53.050 0.554 0.000 0.927 220 N CB 1.573 40.266 38.487 0.344 0.000 1.065 220 N HN 0.867 nan 8.380 nan 0.000 0.461 221 S N 3.466 119.267 115.700 0.169 0.000 2.442 221 S HA -0.221 4.248 4.470 -0.003 0.000 0.236 221 S C 1.551 176.241 174.600 0.151 0.000 1.007 221 S CA 1.172 59.455 58.200 0.139 0.000 0.965 221 S CB -0.165 63.070 63.200 0.058 0.000 0.773 221 S HN 0.788 nan 8.310 nan 0.000 0.504 222 K N 0.106 120.543 120.400 0.062 0.000 2.209 222 K HA -0.117 4.201 4.320 -0.003 0.000 0.204 222 K C 1.486 178.086 176.600 0.000 0.000 1.048 222 K CA 1.362 57.633 56.287 -0.026 0.000 0.940 222 K CB -0.707 31.703 32.500 -0.150 0.000 0.729 222 K HN 0.335 nan 8.250 nan 0.000 0.451 223 Y N 1.565 121.955 120.300 0.150 0.000 2.403 223 Y HA -0.026 4.522 4.550 -0.003 0.000 0.291 223 Y C 1.897 177.881 175.900 0.140 0.000 1.143 223 Y CA 0.552 58.713 58.100 0.102 0.000 1.257 223 Y CB -0.241 38.274 38.460 0.092 0.000 0.984 223 Y HN -0.016 nan 8.280 nan 0.000 0.550 224 L N -0.600 120.818 121.223 0.325 0.000 2.109 224 L HA -0.157 4.181 4.340 -0.003 0.000 0.207 224 L C 2.086 179.095 176.870 0.231 0.000 1.086 224 L CA 1.286 56.282 54.840 0.261 0.000 0.760 224 L CB -0.394 41.793 42.059 0.214 0.000 0.910 224 L HN 0.234 nan 8.230 nan 0.000 0.437 225 E N 0.024 120.321 120.200 0.161 0.000 2.072 225 E HA -0.220 4.128 4.350 -0.003 0.000 0.190 225 E C 2.107 178.783 176.600 0.126 0.000 0.982 225 E CA 0.770 57.236 56.400 0.110 0.000 0.803 225 E CB -0.146 29.592 29.700 0.064 0.000 0.755 225 E HN 0.218 nan 8.360 nan 0.000 0.453 226 L N 0.793 122.102 121.223 0.144 0.000 2.131 226 L HA -0.126 4.212 4.340 -0.003 0.000 0.210 226 L C 2.076 179.053 176.870 0.178 0.000 1.092 226 L CA 1.367 56.290 54.840 0.137 0.000 0.759 226 L CB -0.476 41.664 42.059 0.135 0.000 0.903 226 L HN 0.054 nan 8.230 nan 0.000 0.435 227 F N -0.143 119.863 119.950 0.093 0.000 2.171 227 F HA -0.224 4.302 4.527 -0.003 0.000 0.300 227 F C 2.330 178.213 175.800 0.139 0.000 1.090 227 F CA 1.479 59.528 58.000 0.082 0.000 1.293 227 F CB -0.258 38.780 39.000 0.063 0.000 1.013 227 F HN 0.181 nan 8.300 nan 0.000 0.486 228 Q N 0.780 120.634 119.800 0.091 0.000 2.226 228 Q HA -0.166 4.172 4.340 -0.003 0.000 0.204 228 Q C 1.787 177.812 176.000 0.042 0.000 0.975 228 Q CA 1.455 57.278 55.803 0.032 0.000 0.866 228 Q CB -0.546 28.219 28.738 0.045 0.000 0.915 228 Q HN 0.501 nan 8.270 nan 0.000 0.440 229 K N 0.348 120.762 120.400 0.024 0.000 2.444 229 K HA 0.043 4.362 4.320 -0.003 0.000 0.193 229 K C 0.338 176.933 176.600 -0.008 0.000 1.024 229 K CA -0.084 56.220 56.287 0.028 0.000 1.077 229 K CB 0.369 32.891 32.500 0.036 0.000 0.833 229 K HN 0.128 nan 8.250 nan 0.000 0.517 230 Q N 1.059 120.785 119.800 -0.123 0.000 2.421 230 Q HA 0.135 4.473 4.340 -0.003 0.000 0.255 230 Q C -2.374 173.446 176.000 -0.300 0.000 1.013 230 Q CA -2.202 53.466 55.803 -0.225 0.000 0.895 230 Q CB -0.243 28.256 28.738 -0.399 0.000 1.271 230 Q HN -0.039 nan 8.270 nan 0.000 0.460 231 P HA -0.093 nan 4.420 nan 0.000 0.263 231 P C 0.016 177.156 177.300 -0.267 0.000 1.175 231 P CA 0.519 63.482 63.100 -0.227 0.000 0.761 231 P CB 0.473 32.001 31.700 -0.287 0.000 0.794 232 A N 4.617 127.398 122.820 -0.065 0.000 1.986 232 A HA -0.243 4.075 4.320 -0.003 0.000 0.220 232 A C 2.174 179.721 177.584 -0.061 0.000 1.171 232 A CA 2.212 54.288 52.037 0.066 0.000 0.640 232 A CB -1.534 17.494 19.000 0.048 0.000 0.811 232 A HN 0.574 nan 8.150 nan 0.000 0.451 233 A N -0.605 122.135 122.820 -0.134 0.000 1.927 233 A HA -0.109 4.209 4.320 -0.003 0.000 0.220 233 A C 2.242 179.716 177.584 -0.183 0.000 1.185 233 A CA 2.091 54.038 52.037 -0.150 0.000 0.639 233 A CB -0.967 17.919 19.000 -0.190 0.000 0.820 233 A HN 0.471 nan 8.150 nan 0.000 0.451 234 V N -0.485 119.254 119.914 -0.291 0.000 2.358 234 V HA -0.221 3.897 4.120 -0.003 0.000 0.246 234 V C 2.418 178.385 176.094 -0.212 0.000 1.047 234 V CA 1.978 64.100 62.300 -0.296 0.000 1.035 234 V CB -1.049 30.539 31.823 -0.392 0.000 0.658 234 V HN 0.661 nan 8.190 nan 0.000 0.452 235 H N 0.406 119.394 119.070 -0.136 0.000 2.352 235 H HA -0.099 4.455 4.556 -0.003 0.000 0.299 235 H C 2.374 177.677 175.328 -0.042 0.000 1.097 235 H CA 1.748 57.739 56.048 -0.097 0.000 1.311 235 H CB -0.531 29.155 29.762 -0.127 0.000 1.377 235 H HN 0.468 nan 8.280 nan 0.000 0.504 236 A N 1.269 124.125 122.820 0.060 0.000 1.858 236 A HA -0.136 4.182 4.320 -0.003 0.000 0.216 236 A C 2.568 180.165 177.584 0.021 0.000 1.190 236 A CA 1.411 53.465 52.037 0.028 0.000 0.617 236 A CB -0.955 18.045 19.000 0.000 0.000 0.827 236 A HN 0.291 nan 8.150 nan 0.000 0.443 237 L N 0.107 121.326 121.223 -0.006 0.000 2.021 237 L HA -0.218 4.120 4.340 -0.003 0.000 0.215 237 L C 2.195 179.083 176.870 0.030 0.000 1.074 237 L CA 1.911 56.752 54.840 0.001 0.000 0.760 237 L CB -0.446 41.573 42.059 -0.067 0.000 0.889 237 L HN 0.396 nan 8.230 nan 0.000 0.433 238 I N -0.188 120.408 120.570 0.043 0.000 2.163 238 I HA -0.301 3.867 4.170 -0.003 0.000 0.243 238 I C 2.219 178.368 176.117 0.054 0.000 1.085 238 I CA 1.666 63.009 61.300 0.071 0.000 1.347 238 I CB -1.518 36.577 38.000 0.159 0.000 1.044 238 I HN 0.383 nan 8.210 nan 0.000 0.408 239 D N 0.948 121.381 120.400 0.054 0.000 2.144 239 D HA -0.136 4.502 4.640 -0.003 0.000 0.200 239 D C 2.228 178.536 176.300 0.013 0.000 0.978 239 D CA 1.555 55.572 54.000 0.029 0.000 0.833 239 D CB -0.055 40.761 40.800 0.026 0.000 0.961 239 D HN 0.517 nan 8.370 nan 0.000 0.470 240 E N 0.906 121.119 120.200 0.022 0.000 2.153 240 E HA -0.150 4.199 4.350 -0.003 0.000 0.194 240 E C 2.014 178.616 176.600 0.003 0.000 0.988 240 E CA 1.806 58.216 56.400 0.016 0.000 0.811 240 E CB -1.101 28.625 29.700 0.044 0.000 0.746 240 E HN 0.484 nan 8.360 nan 0.000 0.466 241 T N -5.030 109.535 114.554 0.018 0.000 3.023 241 T HA 0.399 4.747 4.350 -0.003 0.000 0.253 241 T C 1.654 176.342 174.700 -0.019 0.000 1.038 241 T CA 1.373 63.470 62.100 -0.005 0.000 0.962 241 T CB 0.341 69.235 68.868 0.044 0.000 1.018 241 T HN 1.409 nan 8.240 nan 0.000 0.521 242 Q N -0.111 119.684 119.800 -0.008 0.000 2.435 242 Q HA -0.229 4.109 4.340 -0.003 0.000 0.286 242 Q C 0.214 176.219 176.000 0.009 0.000 1.229 242 Q CA 1.762 57.558 55.803 -0.012 0.000 0.884 242 Q CB -2.980 25.739 28.738 -0.032 0.000 1.245 242 Q HN 1.007 nan 8.270 nan 0.000 0.488 243 N N -3.793 114.915 118.700 0.014 0.000 3.465 243 N HA 0.562 5.300 4.740 -0.003 0.000 0.244 243 N C 0.279 175.784 175.510 -0.008 0.000 1.454 243 N CA 1.037 54.095 53.050 0.014 0.000 0.865 243 N CB 0.367 38.904 38.487 0.084 0.000 1.439 243 N HN 0.948 nan 8.380 nan 0.000 0.480 244 c N -0.589 117.984 118.600 -0.044 0.000 5.277 244 c HA -0.161 4.407 4.570 -0.003 0.000 0.225 244 c C 1.389 175.440 174.090 -0.065 0.000 1.237 244 c CA 0.924 57.213 56.329 -0.068 0.000 1.297 244 c CB -2.644 39.839 42.510 -0.045 0.000 1.947 244 c HN 0.963 nan 8.230 nan 0.000 0.642 245 D N 3.057 123.417 120.400 -0.065 0.000 2.127 245 D HA -0.191 4.447 4.640 -0.003 0.000 0.190 245 D C 1.266 177.478 176.300 -0.147 0.000 1.000 245 D CA 2.204 56.139 54.000 -0.109 0.000 0.839 245 D CB -0.608 40.101 40.800 -0.151 0.000 0.955 245 D HN 0.691 nan 8.370 nan 0.000 0.446 246 D N 0.758 121.081 120.400 -0.128 0.000 2.221 246 D HA -0.180 4.458 4.640 -0.003 0.000 0.204 246 D C 2.086 178.349 176.300 -0.061 0.000 0.982 246 D CA 0.688 54.616 54.000 -0.119 0.000 0.857 246 D CB -0.693 40.064 40.800 -0.072 0.000 0.934 246 D HN 0.419 nan 8.370 nan 0.000 0.475 247 I N 0.539 121.088 120.570 -0.035 0.000 2.394 247 I HA -0.142 4.026 4.170 -0.003 0.000 0.251 247 I C 2.507 178.630 176.117 0.010 0.000 1.136 247 I CA 0.964 62.280 61.300 0.026 0.000 1.425 247 I CB -0.223 37.766 38.000 -0.018 0.000 1.079 247 I HN 0.061 nan 8.210 nan 0.000 0.425 248 A N 0.430 123.217 122.820 -0.054 0.000 1.929 248 A HA -0.126 4.193 4.320 -0.003 0.000 0.216 248 A C 2.360 179.967 177.584 0.038 0.000 1.176 248 A CA 1.014 53.040 52.037 -0.018 0.000 0.628 248 A CB -0.317 18.745 19.000 0.103 0.000 0.816 248 A HN 0.218 nan 8.150 nan 0.000 0.444 249 M N 0.210 119.771 119.600 -0.066 0.000 2.132 249 M HA -0.104 4.374 4.480 -0.003 0.000 0.263 249 M C 1.762 177.962 176.300 -0.166 0.000 1.065 249 M CA 1.165 56.361 55.300 -0.172 0.000 1.122 249 M CB -1.340 31.047 32.600 -0.355 0.000 1.365 249 M HN 0.482 nan 8.290 nan 0.000 0.411 250 N N -0.321 118.330 118.700 -0.083 0.000 2.120 250 N HA -0.156 4.582 4.740 -0.003 0.000 0.188 250 N C 1.711 177.180 175.510 -0.068 0.000 1.024 250 N CA 1.295 54.301 53.050 -0.072 0.000 0.852 250 N CB -0.200 38.287 38.487 0.001 0.000 1.003 250 N HN 0.171 nan 8.380 nan 0.000 0.424 251 F N 1.964 121.775 119.950 -0.232 0.000 2.051 251 F HA -0.120 4.405 4.527 -0.003 0.000 0.296 251 F C 2.531 178.114 175.800 -0.363 0.000 1.122 251 F CA 0.728 58.532 58.000 -0.327 0.000 1.201 251 F CB -0.973 37.793 39.000 -0.389 0.000 0.978 251 F HN -0.023 nan 8.300 nan 0.000 0.472 252 L N -0.278 120.887 121.223 -0.096 0.000 1.963 252 L HA -0.297 4.041 4.340 -0.003 0.000 0.220 252 L C 2.331 179.127 176.870 -0.122 0.000 1.076 252 L CA 1.733 56.506 54.840 -0.112 0.000 0.772 252 L CB -0.672 41.379 42.059 -0.014 0.000 0.892 252 L HN -0.018 nan 8.230 nan 0.000 0.435 253 V N -0.428 119.323 119.914 -0.271 0.000 2.282 253 V HA -0.356 3.762 4.120 -0.003 0.000 0.249 253 V C 2.680 178.720 176.094 -0.090 0.000 1.057 253 V CA 2.495 64.582 62.300 -0.354 0.000 1.032 253 V CB -0.964 30.514 31.823 -0.576 0.000 0.645 253 V HN 0.662 nan 8.190 nan 0.000 0.447 254 T N -0.772 113.700 114.554 -0.135 0.000 2.821 254 T HA -0.156 4.193 4.350 -0.003 0.000 0.267 254 T C 2.038 176.681 174.700 -0.095 0.000 1.046 254 T CA 1.388 63.416 62.100 -0.120 0.000 1.139 254 T CB -0.146 68.595 68.868 -0.211 0.000 0.871 254 T HN 0.482 nan 8.240 nan 0.000 0.454 255 R N -0.652 119.781 120.500 -0.110 0.000 2.092 255 R HA -0.067 4.271 4.340 -0.003 0.000 0.231 255 R C 2.380 178.691 176.300 0.019 0.000 1.119 255 R CA 1.645 57.698 56.100 -0.078 0.000 0.970 255 R CB -0.478 29.753 30.300 -0.114 0.000 0.864 255 R HN 0.542 nan 8.270 nan 0.000 0.440 256 H N 0.479 119.547 119.070 -0.004 0.000 2.357 256 H HA -0.068 4.487 4.556 -0.003 0.000 0.301 256 H C 2.051 177.419 175.328 0.067 0.000 1.082 256 H CA 2.200 58.291 56.048 0.072 0.000 1.342 256 H CB 0.118 29.999 29.762 0.197 0.000 1.389 256 H HN 0.230 nan 8.280 nan 0.000 0.511 257 T N -4.215 110.389 114.554 0.083 0.000 3.044 257 T HA 0.193 4.541 4.350 -0.003 0.000 0.255 257 T C 1.849 176.535 174.700 -0.023 0.000 1.073 257 T CA 0.611 62.726 62.100 0.025 0.000 1.125 257 T CB -0.163 68.778 68.868 0.122 0.000 0.908 257 T HN 0.570 nan 8.240 nan 0.000 0.480 258 G N 1.486 110.265 108.800 -0.035 0.000 2.148 258 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.254 258 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.254 258 G C -0.066 174.809 174.900 -0.041 0.000 0.981 258 G CA 0.552 45.624 45.100 -0.048 0.000 0.670 258 G HN 0.735 nan 8.290 nan 0.000 0.528 259 K N -0.176 120.207 120.400 -0.029 0.000 2.352 259 K HA 0.569 4.888 4.320 -0.003 0.000 0.240 259 K C -2.860 173.713 176.600 -0.045 0.000 1.017 259 K CA -2.503 53.770 56.287 -0.024 0.000 0.851 259 K CB 1.765 34.273 32.500 0.013 0.000 1.261 259 K HN -0.121 nan 8.250 nan 0.000 0.451 260 P HA -0.097 nan 4.420 nan 0.000 0.264 260 P C 0.432 177.713 177.300 -0.030 0.000 1.183 260 P CA 0.331 63.392 63.100 -0.064 0.000 0.763 260 P CB 0.594 32.257 31.700 -0.063 0.000 0.807 261 S N 1.938 117.607 115.700 -0.052 0.000 2.419 261 S HA -0.014 4.454 4.470 -0.003 0.000 0.235 261 S C 1.015 175.626 174.600 0.019 0.000 1.019 261 S CA 1.023 59.195 58.200 -0.047 0.000 0.982 261 S CB -0.744 62.400 63.200 -0.094 0.000 0.789 261 S HN 0.618 nan 8.310 nan 0.000 0.490 262 G N -0.324 108.527 108.800 0.085 0.000 2.727 262 G HA2 0.679 4.638 3.960 -0.003 0.000 0.289 262 G HA3 0.679 4.638 3.960 -0.003 0.000 0.289 262 G C -1.683 173.333 174.900 0.193 0.000 1.418 262 G CA -1.070 44.107 45.100 0.128 0.000 0.818 262 G HN 0.284 nan 8.290 nan 0.000 0.486 263 I N 0.366 121.016 120.570 0.133 0.000 2.533 263 I HA 0.314 4.482 4.170 -0.003 0.000 0.290 263 I C -1.222 174.946 176.117 0.086 0.000 1.056 263 I CA -0.671 60.705 61.300 0.126 0.000 1.057 263 I CB 2.378 40.310 38.000 -0.115 0.000 1.240 263 I HN 0.407 nan 8.210 nan 0.000 0.423 264 F N 7.891 127.755 119.950 -0.143 0.000 2.445 264 F HA 0.439 4.964 4.527 -0.003 0.000 0.359 264 F C -0.543 175.206 175.800 -0.085 0.000 1.101 264 F CA -0.502 57.327 58.000 -0.285 0.000 1.177 264 F CB 0.821 39.442 39.000 -0.631 0.000 1.110 264 F HN 0.062 nan 8.300 nan 0.000 0.522 265 V N 7.638 127.312 119.914 -0.400 0.000 2.357 265 V HA 0.197 4.315 4.120 -0.003 0.000 0.284 265 V C -0.025 175.781 176.094 -0.480 0.000 1.018 265 V CA -1.136 60.945 62.300 -0.365 0.000 0.841 265 V CB 1.272 32.992 31.823 -0.172 0.000 0.991 265 V HN 0.696 nan 8.190 nan 0.000 0.437 266 K N 8.249 128.258 120.400 -0.652 0.000 2.412 266 K HA 0.207 4.526 4.320 -0.003 0.000 0.284 266 K C -2.194 174.469 176.600 0.106 0.000 1.046 266 K CA -1.114 54.941 56.287 -0.386 0.000 0.999 266 K CB 0.777 33.112 32.500 -0.275 0.000 0.941 266 K HN 0.405 nan 8.250 nan 0.000 0.474 267 P HA 0.015 nan 4.420 nan 0.000 0.276 267 P C 0.168 177.479 177.300 0.019 0.000 1.230 267 P CA -0.319 62.831 63.100 0.083 0.000 0.776 267 P CB 0.864 32.520 31.700 -0.072 0.000 0.888 268 I N 1.250 121.820 120.570 -0.000 0.000 3.035 268 I HA 0.071 4.239 4.170 -0.003 0.000 0.271 268 I C 0.791 176.879 176.117 -0.048 0.000 1.190 268 I CA 1.085 62.363 61.300 -0.038 0.000 1.472 268 I CB -1.128 36.841 38.000 -0.052 0.000 1.116 268 I HN 0.430 nan 8.210 nan 0.000 0.443 269 N N 1.230 119.899 118.700 -0.052 0.000 2.839 269 N HA 0.220 4.958 4.740 -0.003 0.000 0.230 269 N C -1.275 174.175 175.510 -0.100 0.000 1.388 269 N CA -0.021 52.995 53.050 -0.058 0.000 0.747 269 N CB 0.819 39.292 38.487 -0.024 0.000 1.411 269 N HN 0.024 nan 8.380 nan 0.000 0.556 270 M N 2.990 122.525 119.600 -0.107 0.000 2.259 270 M HA 0.610 5.088 4.480 -0.003 0.000 0.304 270 M C -1.728 174.534 176.300 -0.064 0.000 1.019 270 M CA -0.599 54.629 55.300 -0.120 0.000 0.922 270 M CB 1.572 34.069 32.600 -0.171 0.000 1.600 270 M HN 0.003 nan 8.290 nan 0.000 0.433 271 V N 4.337 124.216 119.914 -0.059 0.000 2.656 271 V HA 0.474 4.593 4.120 -0.003 0.000 0.307 271 V C -0.661 175.423 176.094 -0.017 0.000 1.051 271 V CA -0.899 61.379 62.300 -0.037 0.000 0.893 271 V CB 2.200 33.993 31.823 -0.051 0.000 0.999 271 V HN 0.862 nan 8.190 nan 0.000 0.426 272 N N 4.691 123.392 118.700 0.001 0.000 2.457 272 N HA 0.435 5.174 4.740 -0.003 0.000 0.250 272 N C -0.446 175.070 175.510 0.011 0.000 0.982 272 N CA -0.313 52.746 53.050 0.015 0.000 0.941 272 N CB 1.000 39.502 38.487 0.025 0.000 1.120 272 N HN 0.593 nan 8.380 nan 0.000 0.505 289 H N 3.585 122.459 119.070 -0.326 0.000 2.820 289 H HA 0.125 4.679 4.556 -0.003 0.000 0.248 289 H C 0.576 175.813 175.328 -0.153 0.000 1.714 289 H CA -0.276 55.666 56.048 -0.176 0.000 1.334 289 H CB -0.325 29.375 29.762 -0.103 0.000 1.693 289 H HN 0.522 nan 8.280 nan 0.000 0.548 290 F N 0.861 120.873 119.950 0.103 0.000 2.063 290 F HA -0.320 4.205 4.527 -0.003 0.000 0.298 290 F C 2.252 178.127 175.800 0.126 0.000 1.105 290 F CA 1.073 59.162 58.000 0.148 0.000 1.215 290 F CB -0.495 38.635 39.000 0.217 0.000 0.972 290 F HN 0.360 nan 8.300 nan 0.000 0.483 291 L N 0.092 121.505 121.223 0.318 0.000 2.046 291 L HA -0.219 4.120 4.340 -0.003 0.000 0.208 291 L C 2.285 179.253 176.870 0.164 0.000 1.077 291 L CA 1.828 56.794 54.840 0.211 0.000 0.747 291 L CB -1.072 41.075 42.059 0.146 0.000 0.896 291 L HN 0.241 nan 8.230 nan 0.000 0.432 292 Q N -1.332 118.537 119.800 0.115 0.000 2.167 292 Q HA -0.155 4.184 4.340 -0.003 0.000 0.202 292 Q C 2.219 178.293 176.000 0.123 0.000 0.970 292 Q CA 0.918 56.785 55.803 0.106 0.000 0.855 292 Q CB -0.108 28.647 28.738 0.028 0.000 0.911 292 Q HN 0.455 nan 8.270 nan 0.000 0.438 293 R N 0.258 120.750 120.500 -0.013 0.000 2.083 293 R HA -0.088 4.250 4.340 -0.003 0.000 0.237 293 R C 2.353 178.656 176.300 0.004 0.000 1.137 293 R CA 1.409 57.380 56.100 -0.215 0.000 0.951 293 R CB -0.632 29.155 30.300 -0.855 0.000 0.851 293 R HN 0.166 nan 8.270 nan 0.000 0.434 294 S N 0.710 116.514 115.700 0.173 0.000 2.348 294 S HA -0.193 4.275 4.470 -0.003 0.000 0.221 294 S C 1.726 176.449 174.600 0.205 0.000 1.033 294 S CA 1.416 59.772 58.200 0.260 0.000 1.010 294 S CB -0.590 62.778 63.200 0.280 0.000 0.891 294 S HN 0.403 nan 8.310 nan 0.000 0.442 295 Y N 1.790 122.136 120.300 0.076 0.000 2.069 295 Y HA -0.334 4.214 4.550 -0.003 0.000 0.278 295 Y C 2.561 178.473 175.900 0.020 0.000 1.175 295 Y CA 1.270 59.396 58.100 0.044 0.000 1.134 295 Y CB -1.060 37.410 38.460 0.017 0.000 0.965 295 Y HN 0.278 nan 8.280 nan 0.000 0.498 296 c N 0.470 119.022 118.600 -0.081 0.000 2.413 296 c HA -0.202 4.366 4.570 -0.003 0.000 0.276 296 c C 2.822 176.775 174.090 -0.227 0.000 1.248 296 c CA 1.278 57.472 56.329 -0.225 0.000 1.742 296 c CB -1.488 40.964 42.510 -0.095 0.000 2.017 296 c HN 0.665 nan 8.230 nan 0.000 0.481 297 I N 1.370 121.897 120.570 -0.071 0.000 2.163 297 I HA -0.227 3.941 4.170 -0.003 0.000 0.243 297 I C 2.241 178.373 176.117 0.024 0.000 1.085 297 I CA 1.530 62.837 61.300 0.012 0.000 1.347 297 I CB -0.644 37.475 38.000 0.199 0.000 1.044 297 I HN 0.464 nan 8.210 nan 0.000 0.408 298 N N 0.771 119.493 118.700 0.037 0.000 2.142 298 N HA -0.150 4.588 4.740 -0.003 0.000 0.186 298 N C 1.840 177.305 175.510 -0.074 0.000 1.023 298 N CA 1.025 54.110 53.050 0.059 0.000 0.852 298 N CB -0.220 38.304 38.487 0.062 0.000 0.998 298 N HN 0.286 nan 8.380 nan 0.000 0.424 299 K N 1.536 121.778 120.400 -0.263 0.000 1.991 299 K HA -0.032 4.286 4.320 -0.003 0.000 0.212 299 K C 2.277 178.746 176.600 -0.219 0.000 1.049 299 K CA 0.646 56.748 56.287 -0.310 0.000 0.932 299 K CB -0.807 31.381 32.500 -0.519 0.000 0.717 299 K HN 0.193 nan 8.250 nan 0.000 0.441 300 L N 0.826 121.884 121.223 -0.274 0.000 2.081 300 L HA -0.214 4.124 4.340 -0.003 0.000 0.212 300 L C 2.414 179.266 176.870 -0.029 0.000 1.080 300 L CA 0.843 55.501 54.840 -0.304 0.000 0.754 300 L CB -0.463 41.102 42.059 -0.825 0.000 0.893 300 L HN -0.061 nan 8.230 nan 0.000 0.433 301 V N -0.019 119.939 119.914 0.073 0.000 2.407 301 V HA -0.273 3.846 4.120 -0.003 0.000 0.248 301 V C 2.211 178.379 176.094 0.123 0.000 1.055 301 V CA 1.707 64.136 62.300 0.215 0.000 1.049 301 V CB -0.655 31.302 31.823 0.222 0.000 0.662 301 V HN 0.517 nan 8.190 nan 0.000 0.455 302 N N 0.410 119.128 118.700 0.031 0.000 2.051 302 N HA -0.090 4.648 4.740 -0.003 0.000 0.192 302 N C 1.875 177.356 175.510 -0.048 0.000 1.049 302 N CA 1.779 54.826 53.050 -0.006 0.000 0.845 302 N CB -0.393 38.069 38.487 -0.043 0.000 1.031 302 N HN 0.376 nan 8.380 nan 0.000 0.425 303 I N 0.493 120.979 120.570 -0.140 0.000 2.091 303 I HA -0.329 3.840 4.170 -0.003 0.000 0.240 303 I C 1.580 177.513 176.117 -0.307 0.000 1.046 303 I CA 1.645 62.772 61.300 -0.288 0.000 1.306 303 I CB -0.458 37.250 38.000 -0.487 0.000 1.018 303 I HN 0.144 nan 8.210 nan 0.000 0.404 304 Y N 0.184 120.479 120.300 -0.007 0.000 2.529 304 Y HA -0.001 4.548 4.550 -0.003 0.000 0.290 304 Y C 0.501 176.423 175.900 0.037 0.000 1.177 304 Y CA 0.172 58.293 58.100 0.035 0.000 1.305 304 Y CB -0.708 37.825 38.460 0.121 0.000 1.047 304 Y HN 0.211 nan 8.280 nan 0.000 0.522 305 D N 0.326 120.798 120.400 0.119 0.000 2.737 305 D HA -0.018 4.620 4.640 -0.003 0.000 0.238 305 D C 0.214 176.578 176.300 0.107 0.000 1.157 305 D CA 1.575 55.628 54.000 0.088 0.000 0.694 305 D CB -0.972 39.862 40.800 0.056 0.000 1.021 305 D HN 0.665 nan 8.370 nan 0.000 0.420 306 G N -0.294 108.586 108.800 0.133 0.000 2.347 306 G HA2 0.360 4.318 3.960 -0.003 0.000 0.321 306 G HA3 0.360 4.318 3.960 -0.003 0.000 0.321 306 G C -1.271 173.663 174.900 0.056 0.000 1.412 306 G CA -0.458 44.699 45.100 0.095 0.000 0.990 306 G HN 0.482 nan 8.290 nan 0.000 0.637 307 M N 2.393 121.949 119.600 -0.073 0.000 2.047 307 M HA 0.590 5.068 4.480 -0.003 0.000 0.342 307 M C -1.366 174.684 176.300 -0.417 0.000 1.058 307 M CA -2.600 52.489 55.300 -0.353 0.000 0.991 307 M CB 1.236 33.488 32.600 -0.580 0.000 1.474 307 M HN 0.322 nan 8.290 nan 0.000 0.419 308 P HA 0.106 nan 4.420 nan 0.000 0.239 308 P C -0.181 176.789 177.300 -0.551 0.000 1.188 308 P CA 0.244 63.050 63.100 -0.489 0.000 0.794 308 P CB 0.231 31.656 31.700 -0.458 0.000 0.937 309 L N 0.984 121.728 121.223 -0.798 0.000 2.540 309 L HA 0.025 4.364 4.340 -0.003 0.000 0.276 309 L C 0.683 177.266 176.870 -0.478 0.000 1.212 309 L CA 0.607 55.050 54.840 -0.663 0.000 0.893 309 L CB -0.206 41.344 42.059 -0.848 0.000 1.138 309 L HN -0.093 nan 8.230 nan 0.000 0.491 310 K N 3.177 123.369 120.400 -0.347 0.000 2.221 310 K HA 0.417 4.736 4.320 -0.003 0.000 0.258 310 K C -1.033 175.417 176.600 -0.250 0.000 0.944 310 K CA -0.769 55.361 56.287 -0.261 0.000 0.823 310 K CB 1.524 33.930 32.500 -0.157 0.000 1.113 310 K HN 0.154 nan 8.250 nan 0.000 0.431 311 Y N 0.641 120.894 120.300 -0.078 0.000 2.314 311 Y HA 0.229 4.778 4.550 -0.003 0.000 0.334 311 Y C 0.834 176.586 175.900 -0.245 0.000 1.266 311 Y CA 0.240 58.251 58.100 -0.149 0.000 1.391 311 Y CB 1.420 39.807 38.460 -0.120 0.000 1.306 311 Y HN 0.474 nan 8.280 nan 0.000 0.558 312 S N 1.024 116.574 115.700 -0.250 0.000 2.535 312 S HA 0.345 4.813 4.470 -0.003 0.000 0.272 312 S C -0.828 173.450 174.600 -0.538 0.000 1.149 312 S CA -0.942 57.005 58.200 -0.422 0.000 0.888 312 S CB 0.504 63.362 63.200 -0.571 0.000 1.110 312 S HN 0.744 nan 8.310 nan 0.000 0.463 313 N N 3.446 122.021 118.700 -0.209 0.000 2.291 313 N HA 0.254 4.992 4.740 -0.003 0.000 0.244 313 N C -0.565 175.018 175.510 0.121 0.000 1.216 313 N CA -0.290 52.745 53.050 -0.025 0.000 0.879 313 N CB -0.209 38.276 38.487 -0.002 0.000 1.167 313 N HN 0.554 nan 8.380 nan 0.000 0.515 314 I N 1.202 121.851 120.570 0.132 0.000 2.396 314 I HA 0.193 4.362 4.170 -0.003 0.000 0.289 314 I C -0.008 176.316 176.117 0.345 0.000 1.056 314 I CA -0.154 61.257 61.300 0.184 0.000 1.365 314 I CB 0.880 38.934 38.000 0.090 0.000 1.407 314 I HN 0.116 nan 8.210 nan 0.000 0.509 315 M N 8.308 128.050 119.600 0.235 0.000 2.134 315 M HA 0.520 4.998 4.480 -0.003 0.000 0.310 315 M C -1.332 174.988 176.300 0.034 0.000 0.966 315 M CA -0.431 54.970 55.300 0.168 0.000 0.922 315 M CB 1.221 33.960 32.600 0.232 0.000 1.537 315 M HN 0.425 nan 8.290 nan 0.000 0.424 316 I N 2.994 123.541 120.570 -0.039 0.000 2.385 316 I HA 0.414 4.583 4.170 -0.003 0.000 0.294 316 I C -0.104 176.074 176.117 0.101 0.000 0.988 316 I CA -0.265 61.068 61.300 0.056 0.000 1.265 316 I CB 1.979 40.024 38.000 0.075 0.000 1.388 316 I HN 0.656 nan 8.210 nan 0.000 0.480 317 S N 3.984 119.781 115.700 0.163 0.000 2.634 317 S HA 0.337 4.805 4.470 -0.003 0.000 0.296 317 S C -0.789 173.826 174.600 0.024 0.000 1.104 317 S CA -0.651 57.600 58.200 0.085 0.000 0.920 317 S CB 2.046 65.260 63.200 0.023 0.000 1.111 317 S HN 0.596 nan 8.310 nan 0.000 0.493 318 Q N 1.394 120.952 119.800 -0.404 0.000 2.294 318 Q HA 0.321 4.660 4.340 -0.003 0.000 0.257 318 Q C -1.135 174.830 176.000 -0.058 0.000 0.955 318 Q CA -0.446 54.987 55.803 -0.616 0.000 0.936 318 Q CB 0.349 28.424 28.738 -1.105 0.000 1.188 318 Q HN 0.574 nan 8.270 nan 0.000 0.420 319 F N 4.354 124.273 119.950 -0.051 0.000 2.571 319 F HA 0.254 4.779 4.527 -0.003 0.000 0.384 319 F C 1.232 177.038 175.800 0.009 0.000 1.058 319 F CA 1.620 59.618 58.000 -0.003 0.000 1.200 319 F CB 0.195 39.201 39.000 0.011 0.000 1.077 319 F HN 0.854 nan 8.300 nan 0.000 0.558 320 G N 4.886 113.383 108.800 -0.505 0.000 2.148 320 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.254 320 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.254 320 G C -0.422 174.474 174.900 -0.007 0.000 0.981 320 G CA 0.141 45.000 45.100 -0.402 0.000 0.670 320 G HN 0.906 nan 8.290 nan 0.000 0.528 321 F N 1.386 121.239 119.950 -0.162 0.000 2.828 321 F HA 0.576 5.101 4.527 -0.003 0.000 0.355 321 F C -2.467 173.269 175.800 -0.106 0.000 1.200 321 F CA -2.570 55.367 58.000 -0.105 0.000 1.062 321 F CB 1.780 40.707 39.000 -0.121 0.000 1.351 321 F HN -0.067 nan 8.300 nan 0.000 0.504 322 P HA -0.005 nan 4.420 nan 0.000 0.270 322 P C -1.040 176.211 177.300 -0.082 0.000 1.223 322 P CA 0.128 63.011 63.100 -0.361 0.000 0.785 322 P CB 0.295 31.823 31.700 -0.287 0.000 0.923 323 Y N 2.197 122.442 120.300 -0.093 0.000 2.811 323 Y HA 0.114 4.663 4.550 -0.003 0.000 0.334 323 Y C 1.303 177.173 175.900 -0.050 0.000 1.247 323 Y CA 0.893 58.962 58.100 -0.051 0.000 1.526 323 Y CB -0.389 38.057 38.460 -0.024 0.000 1.284 323 Y HN 0.708 nan 8.280 nan 0.000 0.586 324 A N 3.638 125.991 122.820 -0.777 0.000 2.829 324 A HA -0.373 3.946 4.320 -0.003 0.000 0.267 324 A C 1.484 178.915 177.584 -0.255 0.000 1.370 324 A CA 1.327 53.045 52.037 -0.531 0.000 0.900 324 A CB -2.549 16.060 19.000 -0.651 0.000 1.044 324 A HN 1.019 nan 8.150 nan 0.000 0.691 325 N N 0.859 119.466 118.700 -0.156 0.000 2.573 325 N HA -0.155 4.583 4.740 -0.003 0.000 0.187 325 N C 1.246 176.724 175.510 -0.053 0.000 1.107 325 N CA 1.524 54.509 53.050 -0.109 0.000 0.918 325 N CB -0.843 37.587 38.487 -0.095 0.000 0.966 325 N HN 0.945 nan 8.380 nan 0.000 0.448 326 H N -0.296 118.689 119.070 -0.142 0.000 2.529 326 H HA 0.118 4.672 4.556 -0.003 0.000 0.277 326 H C 0.254 175.582 175.328 -0.000 0.000 0.999 326 H CA 0.250 56.296 56.048 -0.003 0.000 1.256 326 H CB 0.021 29.851 29.762 0.112 0.000 1.402 326 H HN 0.431 nan 8.280 nan 0.000 0.566 327 K N 0.000 120.026 120.400 -0.623 0.000 2.780 327 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 327 K CA 0.000 56.038 56.287 -0.416 0.000 0.838 327 K CB 0.000 32.182 32.500 -0.530 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543