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 1zv2_1_A DATA FIRST_RESID 44 DATA SEQUENCE LPRVKHTLVP PPFAHAHEQV AASGPVINEF EMRIIEKEVQ LDEDAYLQAM DATA SEQUENCE TFDGSIPGPL MIVHEGDYVE LTLINPPENT MPHNIDFHAA TGALGGGGLT DATA SEQUENCE LINPGEKVVL RFKATRAGAF VYHCAPGGPM IPWHVVSGMA GCIMVLPRDG DATA SEQUENCE LKDHEGKPVR YDTVYYIGES DHYIPKDEDG TYMRFSDPSE GYEDMVAVMD DATA SEQUENCE TLIPSHIVFN GAVGALTGEG ALKAKVGDNV LFVHSQPNRD SRPHLIGGHG DATA SEQUENCE DLVWETGKFH NAPERDLETW FIRGGSAGAA LYKFLQPGVY AYVNHNLIEA DATA SEQUENCE VHKGATAHVL VEGEWDNDLM EQVVAPVG 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 44 L HA 0.000 nan 4.340 nan 0.000 0.249 44 L C 0.000 176.842 176.870 -0.047 0.000 1.165 44 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 44 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 45 P HA 0.324 nan 4.420 nan 0.000 0.269 45 P C -1.131 176.134 177.300 -0.058 0.000 1.209 45 P CA -0.237 62.836 63.100 -0.046 0.000 0.776 45 P CB 0.457 32.135 31.700 -0.037 0.000 0.876 46 R N 0.882 121.335 120.500 -0.078 0.000 2.460 46 R HA 0.612 4.953 4.340 0.001 0.000 0.303 46 R C -1.068 175.148 176.300 -0.139 0.000 0.968 46 R CA -0.908 55.130 56.100 -0.103 0.000 0.889 46 R CB 1.526 31.764 30.300 -0.104 0.000 1.123 46 R HN 0.201 nan 8.270 nan 0.000 0.455 47 V N 3.514 123.309 119.914 -0.198 0.000 2.483 47 V HA 0.276 4.397 4.120 0.001 0.000 0.297 47 V C -0.537 175.251 176.094 -0.510 0.000 1.027 47 V CA -0.909 61.195 62.300 -0.325 0.000 0.855 47 V CB 1.805 33.433 31.823 -0.326 0.000 0.995 47 V HN 0.658 nan 8.190 nan 0.000 0.424 48 K N 4.426 124.551 120.400 -0.458 0.000 2.211 48 K HA 0.540 4.860 4.320 0.001 0.000 0.275 48 K C -0.641 175.626 176.600 -0.555 0.000 1.024 48 K CA -0.608 55.420 56.287 -0.431 0.000 0.887 48 K CB 0.783 33.143 32.500 -0.232 0.000 1.084 48 K HN 0.665 nan 8.250 nan 0.000 0.463 49 H N 1.102 119.930 119.070 -0.403 0.000 2.472 49 H HA 0.202 4.758 4.556 0.001 0.000 0.338 49 H C -0.382 174.845 175.328 -0.169 0.000 1.133 49 H CA -0.486 55.333 56.048 -0.382 0.000 1.216 49 H CB 1.823 31.134 29.762 -0.751 0.000 1.497 49 H HN 0.464 nan 8.280 nan 0.000 0.500 50 T N 4.702 119.285 114.554 0.047 0.000 2.738 50 T HA 0.267 4.618 4.350 0.001 0.000 0.298 50 T C 1.005 175.810 174.700 0.174 0.000 0.962 50 T CA -0.643 61.516 62.100 0.097 0.000 0.972 50 T CB 0.273 69.189 68.868 0.081 0.000 0.928 50 T HN 0.213 nan 8.240 nan 0.000 0.474 51 L N 3.269 124.618 121.223 0.210 0.000 2.452 51 L HA 0.456 4.797 4.340 0.001 0.000 0.267 51 L C 0.031 177.044 176.870 0.237 0.000 1.188 51 L CA -0.475 54.529 54.840 0.273 0.000 0.821 51 L CB 0.644 42.856 42.059 0.255 0.000 1.102 51 L HN 0.309 nan 8.230 nan 0.000 0.470 52 V N 2.506 122.582 119.914 0.269 0.000 2.680 52 V HA 0.396 4.516 4.120 0.001 0.000 0.309 52 V C -2.168 174.070 176.094 0.240 0.000 1.052 52 V CA -1.662 60.775 62.300 0.228 0.000 0.908 52 V CB 2.093 34.062 31.823 0.243 0.000 1.001 52 V HN 0.624 nan 8.190 nan 0.000 0.431 53 P HA 0.238 nan 4.420 nan 0.000 0.272 53 P C -2.650 174.817 177.300 0.279 0.000 1.223 53 P CA -1.134 62.099 63.100 0.220 0.000 0.784 53 P CB -0.093 31.714 31.700 0.179 0.000 0.923 54 P HA 0.091 nan 4.420 nan 0.000 0.272 54 P C -2.018 175.326 177.300 0.075 0.000 1.223 54 P CA -1.470 61.705 63.100 0.124 0.000 0.784 54 P CB -0.272 31.410 31.700 -0.031 0.000 0.923 55 P HA 0.106 nan 4.420 nan 0.000 0.253 55 P C -0.087 177.107 177.300 -0.177 0.000 1.260 55 P CA 0.169 63.133 63.100 -0.227 0.000 0.800 55 P CB -0.015 31.436 31.700 -0.415 0.000 1.162 56 F N 1.420 121.473 119.950 0.172 0.000 2.368 56 F HA 0.535 5.063 4.527 0.001 0.000 0.308 56 F C 1.188 177.057 175.800 0.115 0.000 1.198 56 F CA -0.695 57.398 58.000 0.156 0.000 1.130 56 F CB 0.321 39.403 39.000 0.137 0.000 1.300 56 F HN -0.145 nan 8.300 nan 0.000 0.537 57 A N -0.564 122.423 122.820 0.278 0.000 2.414 57 A HA 0.573 4.894 4.320 0.001 0.000 0.306 57 A C -1.192 176.486 177.584 0.156 0.000 1.054 57 A CA -0.863 51.235 52.037 0.102 0.000 0.724 57 A CB 0.206 19.174 19.000 -0.054 0.000 1.267 57 A HN 0.879 nan 8.150 nan 0.000 0.418 58 H N 0.860 120.053 119.070 0.204 0.000 2.913 58 H HA 0.492 5.049 4.556 0.001 0.000 0.365 58 H C 0.496 176.007 175.328 0.304 0.000 1.155 58 H CA -0.015 56.169 56.048 0.227 0.000 1.417 58 H CB 0.383 30.283 29.762 0.230 0.000 1.386 58 H HN 0.911 nan 8.280 nan 0.000 0.614 59 A N 3.301 126.387 122.820 0.443 0.000 2.567 59 A HA 0.272 4.593 4.320 0.001 0.000 0.240 59 A C 0.065 177.932 177.584 0.471 0.000 1.053 59 A CA 0.638 52.873 52.037 0.330 0.000 0.755 59 A CB -0.714 18.415 19.000 0.216 0.000 0.978 59 A HN 1.069 nan 8.150 nan 0.000 0.507 60 H N 0.040 119.217 119.070 0.179 0.000 2.981 60 H HA 0.609 5.165 4.556 0.001 0.000 0.327 60 H C -1.505 173.896 175.328 0.121 0.000 1.342 60 H CA -0.990 55.169 56.048 0.186 0.000 1.123 60 H CB 0.815 30.645 29.762 0.113 0.000 1.851 60 H HN 0.597 nan 8.280 nan 0.000 0.531 61 E N 0.569 120.863 120.200 0.158 0.000 2.222 61 E HA 0.177 4.528 4.350 0.001 0.000 0.267 61 E C 0.242 176.975 176.600 0.222 0.000 0.884 61 E CA -0.716 55.713 56.400 0.049 0.000 0.764 61 E CB 3.192 32.911 29.700 0.031 0.000 1.169 61 E HN 0.571 nan 8.360 nan 0.000 0.413 62 Q N 0.463 120.295 119.800 0.053 0.000 2.046 62 Q HA -0.027 4.314 4.340 0.001 0.000 0.200 62 Q C 0.417 176.509 176.000 0.154 0.000 0.975 62 Q CA 0.843 56.689 55.803 0.072 0.000 0.836 62 Q CB 0.300 28.893 28.738 -0.241 0.000 0.896 62 Q HN 0.258 nan 8.270 nan 0.000 0.428 63 V N 1.763 121.684 119.914 0.013 0.000 2.406 63 V HA 0.275 4.395 4.120 0.001 0.000 0.272 63 V C -0.141 175.852 176.094 -0.168 0.000 1.043 63 V CA -0.683 61.587 62.300 -0.051 0.000 0.915 63 V CB 0.757 32.540 31.823 -0.066 0.000 0.988 63 V HN 0.249 nan 8.190 nan 0.000 0.466 64 A N 4.559 127.104 122.820 -0.457 0.000 2.566 64 A HA 0.392 4.713 4.320 0.001 0.000 0.245 64 A C 1.529 178.953 177.584 -0.267 0.000 1.056 64 A CA 0.540 52.161 52.037 -0.695 0.000 0.757 64 A CB 0.208 18.764 19.000 -0.741 0.000 0.979 64 A HN 1.329 nan 8.150 nan 0.000 0.508 65 A N 2.709 125.430 122.820 -0.166 0.000 2.066 65 A HA 0.299 4.620 4.320 0.001 0.000 0.218 65 A C 1.422 178.962 177.584 -0.073 0.000 1.157 65 A CA 1.416 53.401 52.037 -0.086 0.000 0.670 65 A CB -0.425 18.549 19.000 -0.045 0.000 0.804 65 A HN 1.677 nan 8.150 nan 0.000 0.453 66 S N -2.390 113.262 115.700 -0.081 0.000 2.709 66 S HA 0.688 5.159 4.470 0.001 0.000 0.302 66 S C 0.516 175.084 174.600 -0.053 0.000 1.127 66 S CA -0.240 57.929 58.200 -0.052 0.000 0.905 66 S CB 0.913 64.095 63.200 -0.029 0.000 1.151 66 S HN 0.718 nan 8.310 nan 0.000 0.510 67 G N 0.191 108.975 108.800 -0.027 0.000 2.583 67 G HA2 0.501 4.461 3.960 0.001 0.000 0.275 67 G HA3 0.501 4.461 3.960 0.001 0.000 0.275 67 G C -2.807 172.100 174.900 0.012 0.000 1.342 67 G CA -1.483 43.611 45.100 -0.009 0.000 1.030 67 G HN 0.601 nan 8.290 nan 0.000 0.520 68 P HA 0.200 nan 4.420 nan 0.000 0.264 68 P C -0.010 177.338 177.300 0.080 0.000 1.183 68 P CA 0.026 63.170 63.100 0.073 0.000 0.763 68 P CB 0.933 32.697 31.700 0.107 0.000 0.807 69 V N 1.098 121.069 119.914 0.095 0.000 3.126 69 V HA 0.582 4.703 4.120 0.001 0.000 0.314 69 V C -0.497 175.657 176.094 0.101 0.000 1.138 69 V CA -1.116 61.225 62.300 0.068 0.000 1.034 69 V CB 2.095 33.939 31.823 0.036 0.000 1.075 69 V HN 0.214 nan 8.190 nan 0.000 0.442 70 I N 2.756 123.345 120.570 0.031 0.000 2.312 70 I HA 0.379 4.550 4.170 0.001 0.000 0.290 70 I C -0.193 175.896 176.117 -0.048 0.000 1.008 70 I CA -0.284 61.022 61.300 0.011 0.000 1.226 70 I CB 0.817 38.775 38.000 -0.071 0.000 1.371 70 I HN 0.627 nan 8.210 nan 0.000 0.468 71 N N 7.141 125.818 118.700 -0.038 0.000 2.419 71 N HA 0.214 4.955 4.740 0.001 0.000 0.264 71 N C -0.634 174.736 175.510 -0.233 0.000 1.031 71 N CA -0.275 52.709 53.050 -0.110 0.000 0.951 71 N CB 1.358 39.864 38.487 0.031 0.000 1.101 71 N HN 0.580 nan 8.380 nan 0.000 0.488 72 E N 2.158 122.142 120.200 -0.359 0.000 2.134 72 E HA 0.359 4.710 4.350 0.001 0.000 0.278 72 E C -0.886 175.472 176.600 -0.403 0.000 0.959 72 E CA -0.304 55.932 56.400 -0.272 0.000 0.783 72 E CB 0.976 30.561 29.700 -0.191 0.000 1.095 72 E HN 0.352 nan 8.360 nan 0.000 0.399 73 F N 1.226 121.183 119.950 0.013 0.000 2.577 73 F HA 0.394 4.921 4.527 0.001 0.000 0.318 73 F C 0.204 176.013 175.800 0.015 0.000 1.065 73 F CA -0.872 57.139 58.000 0.018 0.000 0.929 73 F CB 2.007 41.008 39.000 0.002 0.000 1.237 73 F HN 0.316 nan 8.300 nan 0.000 0.468 74 E N 2.795 123.132 120.200 0.228 0.000 2.272 74 E HA 0.640 4.991 4.350 0.001 0.000 0.269 74 E C -1.655 175.029 176.600 0.140 0.000 0.877 74 E CA -0.689 55.798 56.400 0.145 0.000 0.755 74 E CB 1.763 31.520 29.700 0.095 0.000 1.192 74 E HN 0.653 nan 8.360 nan 0.000 0.422 75 M N 3.061 122.733 119.600 0.120 0.000 2.446 75 M HA 0.417 4.898 4.480 0.001 0.000 0.294 75 M C -0.684 175.692 176.300 0.128 0.000 1.158 75 M CA -0.804 54.573 55.300 0.128 0.000 0.899 75 M CB 2.661 35.338 32.600 0.129 0.000 1.687 75 M HN 0.371 nan 8.290 nan 0.000 0.455 76 R N 2.493 123.061 120.500 0.114 0.000 2.294 76 R HA 0.626 4.967 4.340 0.001 0.000 0.319 76 R C -1.230 175.104 176.300 0.057 0.000 0.984 76 R CA -0.491 55.657 56.100 0.079 0.000 0.861 76 R CB 0.900 31.235 30.300 0.058 0.000 1.104 76 R HN 0.712 nan 8.270 nan 0.000 0.451 77 I N 6.079 126.651 120.570 0.003 0.000 2.471 77 I HA 0.136 4.307 4.170 0.001 0.000 0.286 77 I C 0.069 176.112 176.117 -0.123 0.000 1.079 77 I CA 0.181 61.396 61.300 -0.142 0.000 1.398 77 I CB 0.787 38.611 38.000 -0.293 0.000 1.403 77 I HN 0.464 nan 8.210 nan 0.000 0.530 78 I N 6.589 127.074 120.570 -0.143 0.000 2.411 78 I HA 0.287 4.458 4.170 0.001 0.000 0.284 78 I C -0.306 175.735 176.117 -0.127 0.000 1.012 78 I CA -0.583 60.661 61.300 -0.092 0.000 1.119 78 I CB 1.246 39.221 38.000 -0.041 0.000 1.261 78 I HN 0.570 nan 8.210 nan 0.000 0.448 79 E N 7.672 127.812 120.200 -0.099 0.000 2.229 79 E HA 0.438 4.789 4.350 0.001 0.000 0.283 79 E C -0.778 175.790 176.600 -0.053 0.000 1.030 79 E CA -0.532 55.814 56.400 -0.090 0.000 0.836 79 E CB 1.296 30.969 29.700 -0.046 0.000 1.068 79 E HN 0.523 nan 8.360 nan 0.000 0.401 80 K N 1.572 121.939 120.400 -0.055 0.000 2.598 80 K HA 0.283 4.604 4.320 0.001 0.000 0.271 80 K C -1.100 175.490 176.600 -0.018 0.000 0.947 80 K CA -0.920 55.352 56.287 -0.026 0.000 0.854 80 K CB 1.394 33.882 32.500 -0.020 0.000 1.401 80 K HN 0.285 nan 8.250 nan 0.000 0.415 81 E N 2.010 122.217 120.200 0.011 0.000 2.316 81 E HA 0.212 4.562 4.350 0.001 0.000 0.275 81 E C -0.564 176.067 176.600 0.052 0.000 1.029 81 E CA -0.709 55.715 56.400 0.041 0.000 0.871 81 E CB 1.126 30.857 29.700 0.052 0.000 1.022 81 E HN 0.457 nan 8.360 nan 0.000 0.418 82 V N 1.600 121.535 119.914 0.035 0.000 2.680 82 V HA 0.372 4.493 4.120 0.001 0.000 0.309 82 V C -0.446 175.620 176.094 -0.046 0.000 1.052 82 V CA -1.077 61.216 62.300 -0.011 0.000 0.908 82 V CB 1.657 33.425 31.823 -0.092 0.000 1.001 82 V HN 0.731 nan 8.190 nan 0.000 0.431 83 Q N 2.319 122.048 119.800 -0.118 0.000 2.323 83 Q HA 0.428 4.769 4.340 0.001 0.000 0.257 83 Q C 0.155 175.918 176.000 -0.394 0.000 1.022 83 Q CA -0.318 55.234 55.803 -0.418 0.000 0.919 83 Q CB 1.332 29.827 28.738 -0.405 0.000 1.220 83 Q HN 0.939 nan 8.270 nan 0.000 0.427 84 L N 2.553 123.472 121.223 -0.507 0.000 2.162 84 L HA 0.132 4.473 4.340 0.001 0.000 0.205 84 L C 0.654 177.267 176.870 -0.429 0.000 1.086 84 L CA 0.656 55.197 54.840 -0.498 0.000 0.778 84 L CB 0.160 41.767 42.059 -0.752 0.000 0.928 84 L HN 0.644 nan 8.230 nan 0.000 0.446 85 D N -2.486 117.639 120.400 -0.458 0.000 2.665 85 D HA 0.051 4.691 4.640 0.001 0.000 0.287 85 D C 0.343 176.482 176.300 -0.269 0.000 1.266 85 D CA -0.530 53.306 54.000 -0.275 0.000 0.830 85 D CB 1.108 41.817 40.800 -0.152 0.000 1.356 85 D HN -0.092 nan 8.370 nan 0.000 0.437 86 E N -0.471 119.646 120.200 -0.138 0.000 2.136 86 E HA -0.217 4.134 4.350 0.001 0.000 0.208 86 E C -0.262 176.292 176.600 -0.078 0.000 1.035 86 E CA 1.535 57.881 56.400 -0.090 0.000 0.838 86 E CB 0.160 29.843 29.700 -0.029 0.000 0.748 86 E HN 0.266 nan 8.360 nan 0.000 0.459 87 D N -1.461 118.920 120.400 -0.032 0.000 2.945 87 D HA 0.324 4.965 4.640 0.001 0.000 0.366 87 D C -1.378 174.986 176.300 0.107 0.000 1.352 87 D CA 0.071 54.121 54.000 0.084 0.000 0.810 87 D CB 1.169 42.054 40.800 0.141 0.000 1.170 87 D HN 0.073 nan 8.370 nan 0.000 0.461 88 A N 0.845 123.529 122.820 -0.228 0.000 2.402 88 A HA 0.623 4.944 4.320 0.001 0.000 0.291 88 A C -1.582 175.654 177.584 -0.580 0.000 1.051 88 A CA -0.530 51.322 52.037 -0.308 0.000 0.716 88 A CB 1.099 19.757 19.000 -0.571 0.000 1.223 88 A HN 0.067 nan 8.150 nan 0.000 0.425 89 Y N 0.938 121.133 120.300 -0.175 0.000 2.536 89 Y HA 0.706 5.256 4.550 0.001 0.000 0.347 89 Y C -0.324 175.506 175.900 -0.118 0.000 1.000 89 Y CA -1.051 56.964 58.100 -0.142 0.000 1.051 89 Y CB 2.286 40.708 38.460 -0.064 0.000 1.259 89 Y HN 0.672 nan 8.280 nan 0.000 0.468 90 L N 2.517 123.747 121.223 0.011 0.000 2.362 90 L HA 0.506 4.846 4.340 0.001 0.000 0.275 90 L C -0.933 175.958 176.870 0.034 0.000 0.998 90 L CA -0.827 54.003 54.840 -0.017 0.000 0.820 90 L CB 1.770 43.702 42.059 -0.211 0.000 1.270 90 L HN 0.507 nan 8.230 nan 0.000 0.415 91 Q N 4.289 124.143 119.800 0.089 0.000 2.381 91 Q HA 0.433 4.774 4.340 0.001 0.000 0.243 91 Q C -0.317 175.656 176.000 -0.045 0.000 1.154 91 Q CA 0.048 55.885 55.803 0.057 0.000 0.899 91 Q CB 0.881 29.692 28.738 0.123 0.000 1.396 91 Q HN 0.759 nan 8.270 nan 0.000 0.485 92 A N 3.569 126.341 122.820 -0.080 0.000 2.279 92 A HA 0.762 5.083 4.320 0.001 0.000 0.303 92 A C -0.154 177.320 177.584 -0.184 0.000 1.108 92 A CA -0.482 51.472 52.037 -0.138 0.000 0.830 92 A CB 0.774 19.697 19.000 -0.127 0.000 1.106 92 A HN 0.711 nan 8.150 nan 0.000 0.493 93 M N 1.902 121.357 119.600 -0.241 0.000 2.142 93 M HA 0.398 4.879 4.480 0.001 0.000 0.299 93 M C -0.365 175.748 176.300 -0.311 0.000 0.960 93 M CA -0.240 54.873 55.300 -0.311 0.000 0.920 93 M CB 2.322 34.676 32.600 -0.410 0.000 1.541 93 M HN 0.837 nan 8.290 nan 0.000 0.429 94 T N -0.586 113.777 114.554 -0.318 0.000 2.907 94 T HA 0.709 5.060 4.350 0.001 0.000 0.292 94 T C -0.820 173.695 174.700 -0.309 0.000 1.043 94 T CA -0.676 61.281 62.100 -0.238 0.000 1.003 94 T CB 1.128 69.942 68.868 -0.089 0.000 1.084 94 T HN 0.278 nan 8.240 nan 0.000 0.483 95 F N 1.972 121.926 119.950 0.007 0.000 2.421 95 F HA 0.384 4.911 4.527 0.001 0.000 0.358 95 F C 1.101 176.936 175.800 0.057 0.000 1.115 95 F CA -0.123 57.902 58.000 0.042 0.000 1.160 95 F CB 0.315 39.405 39.000 0.150 0.000 1.123 95 F HN 0.789 nan 8.300 nan 0.000 0.508 96 D N 2.399 122.919 120.400 0.201 0.000 3.076 96 D HA -0.196 4.444 4.640 0.001 0.000 0.218 96 D C 1.369 177.731 176.300 0.103 0.000 1.156 96 D CA 1.730 55.819 54.000 0.148 0.000 0.921 96 D CB -1.110 39.796 40.800 0.177 0.000 1.113 96 D HN 1.010 nan 8.370 nan 0.000 0.418 97 G N -1.613 107.225 108.800 0.064 0.000 2.176 97 G HA2 -0.240 3.721 3.960 0.001 0.000 0.253 97 G HA3 -0.240 3.721 3.960 0.001 0.000 0.253 97 G C 0.259 175.183 174.900 0.040 0.000 0.979 97 G CA 1.008 46.129 45.100 0.035 0.000 0.641 97 G HN 1.364 nan 8.290 nan 0.000 0.530 98 S N -0.587 115.157 115.700 0.073 0.000 2.568 98 S HA 0.838 5.309 4.470 0.001 0.000 0.302 98 S C -0.418 174.220 174.600 0.064 0.000 1.082 98 S CA -0.955 57.285 58.200 0.067 0.000 1.009 98 S CB 2.585 65.842 63.200 0.096 0.000 1.069 98 S HN 0.617 nan 8.310 nan 0.000 0.500 99 I N 2.858 123.446 120.570 0.030 0.000 2.410 99 I HA 0.394 4.565 4.170 0.001 0.000 0.286 99 I C -2.294 173.814 176.117 -0.016 0.000 1.009 99 I CA -2.516 58.801 61.300 0.027 0.000 1.111 99 I CB 2.351 40.361 38.000 0.016 0.000 1.262 99 I HN 0.512 nan 8.210 nan 0.000 0.443 100 P HA 0.107 nan 4.420 nan 0.000 0.274 100 P C 0.226 177.600 177.300 0.123 0.000 1.260 100 P CA -0.116 62.991 63.100 0.012 0.000 0.793 100 P CB 0.576 32.220 31.700 -0.093 0.000 1.048 101 G N 0.672 109.601 108.800 0.214 0.000 2.664 101 G HA2 0.243 4.204 3.960 0.001 0.000 0.242 101 G HA3 0.243 4.204 3.960 0.001 0.000 0.242 101 G C -2.250 172.845 174.900 0.324 0.000 1.225 101 G CA -0.813 44.491 45.100 0.340 0.000 0.849 101 G HN 0.425 nan 8.290 nan 0.000 0.581 102 P HA 0.111 nan 4.420 nan 0.000 0.272 102 P C -0.285 177.160 177.300 0.242 0.000 1.223 102 P CA -0.564 62.709 63.100 0.289 0.000 0.784 102 P CB 1.140 32.983 31.700 0.239 0.000 0.923 103 L N 2.942 124.261 121.223 0.160 0.000 2.367 103 L HA 0.246 4.587 4.340 0.001 0.000 0.275 103 L C 0.133 176.984 176.870 -0.032 0.000 1.129 103 L CA 0.325 55.107 54.840 -0.096 0.000 0.839 103 L CB -0.188 41.739 42.059 -0.220 0.000 1.133 103 L HN 0.293 nan 8.230 nan 0.000 0.453 104 M N 6.390 125.917 119.600 -0.122 0.000 2.300 104 M HA 0.487 4.968 4.480 0.001 0.000 0.348 104 M C -0.899 175.341 176.300 -0.100 0.000 1.151 104 M CA -0.174 54.995 55.300 -0.219 0.000 1.046 104 M CB 1.582 33.737 32.600 -0.741 0.000 1.647 104 M HN 0.438 nan 8.290 nan 0.000 0.451 105 I N 3.605 124.249 120.570 0.124 0.000 2.447 105 I HA 0.618 4.789 4.170 0.001 0.000 0.287 105 I C -0.487 175.656 176.117 0.044 0.000 1.023 105 I CA -0.903 60.337 61.300 -0.099 0.000 1.083 105 I CB 1.705 39.418 38.000 -0.477 0.000 1.245 105 I HN 0.538 nan 8.210 nan 0.000 0.434 106 V N 1.873 121.759 119.914 -0.047 0.000 3.156 106 V HA 0.634 4.755 4.120 0.001 0.000 0.310 106 V C -1.156 174.796 176.094 -0.237 0.000 1.234 106 V CA -0.754 61.532 62.300 -0.023 0.000 1.065 106 V CB 2.108 33.976 31.823 0.075 0.000 1.088 106 V HN 0.677 nan 8.190 nan 0.000 0.451 107 H N -0.248 118.868 119.070 0.077 0.000 2.573 107 H HA 0.558 5.115 4.556 0.001 0.000 0.351 107 H C -0.261 175.093 175.328 0.043 0.000 1.163 107 H CA -0.249 55.837 56.048 0.063 0.000 1.205 107 H CB 1.456 31.252 29.762 0.057 0.000 1.605 107 H HN 0.931 nan 8.280 nan 0.000 0.525 108 E N 1.109 121.416 120.200 0.177 0.000 2.465 108 E HA 0.097 4.448 4.350 0.001 0.000 0.260 108 E C 0.593 177.236 176.600 0.071 0.000 0.980 108 E CA 1.008 57.480 56.400 0.120 0.000 0.927 108 E CB 0.044 29.848 29.700 0.174 0.000 0.934 108 E HN 0.952 nan 8.360 nan 0.000 0.459 109 G N 4.086 112.877 108.800 -0.015 0.000 2.241 109 G HA2 -0.226 3.735 3.960 0.001 0.000 0.244 109 G HA3 -0.226 3.735 3.960 0.001 0.000 0.244 109 G C 0.036 174.842 174.900 -0.156 0.000 0.998 109 G CA 0.162 45.213 45.100 -0.081 0.000 0.621 109 G HN 0.646 nan 8.290 nan 0.000 0.519 110 D N -0.079 120.269 120.400 -0.087 0.000 2.363 110 D HA 0.517 5.158 4.640 0.001 0.000 0.240 110 D C 0.428 176.554 176.300 -0.289 0.000 1.236 110 D CA 0.258 54.221 54.000 -0.061 0.000 0.927 110 D CB 0.243 41.061 40.800 0.030 0.000 1.150 110 D HN 0.249 nan 8.370 nan 0.000 0.458 111 Y N -0.897 119.331 120.300 -0.120 0.000 2.453 111 Y HA 0.474 5.024 4.550 0.001 0.000 0.326 111 Y C 0.267 175.979 175.900 -0.313 0.000 1.186 111 Y CA -0.875 57.087 58.100 -0.230 0.000 1.200 111 Y CB 1.206 39.566 38.460 -0.167 0.000 1.247 111 Y HN -0.085 nan 8.280 nan 0.000 0.482 112 V N 1.764 121.418 119.914 -0.434 0.000 2.444 112 V HA 0.319 4.440 4.120 0.001 0.000 0.294 112 V C -0.730 175.168 176.094 -0.327 0.000 1.022 112 V CA -1.033 60.979 62.300 -0.480 0.000 0.850 112 V CB 1.508 32.667 31.823 -1.107 0.000 0.992 112 V HN 0.727 nan 8.190 nan 0.000 0.426 113 E N 3.645 123.784 120.200 -0.103 0.000 2.141 113 E HA 0.444 4.795 4.350 0.001 0.000 0.259 113 E C -1.256 175.377 176.600 0.054 0.000 0.883 113 E CA -0.667 55.711 56.400 -0.037 0.000 0.744 113 E CB 1.795 31.471 29.700 -0.040 0.000 1.150 113 E HN 0.549 nan 8.360 nan 0.000 0.420 114 L N 3.514 124.787 121.223 0.084 0.000 2.272 114 L HA 0.362 4.703 4.340 0.001 0.000 0.289 114 L C -0.556 176.388 176.870 0.123 0.000 1.032 114 L CA 0.027 54.960 54.840 0.155 0.000 0.810 114 L CB 1.575 43.764 42.059 0.217 0.000 1.205 114 L HN 0.259 nan 8.230 nan 0.000 0.422 115 T N 6.610 121.230 114.554 0.111 0.000 2.728 115 T HA 0.447 4.798 4.350 0.001 0.000 0.296 115 T C -0.552 174.209 174.700 0.102 0.000 0.940 115 T CA -0.031 62.123 62.100 0.090 0.000 1.013 115 T CB 0.463 69.372 68.868 0.068 0.000 0.912 115 T HN 0.448 nan 8.240 nan 0.000 0.484 116 L N 5.620 126.906 121.223 0.105 0.000 2.313 116 L HA 0.666 5.006 4.340 0.001 0.000 0.283 116 L C -1.103 175.830 176.870 0.105 0.000 1.013 116 L CA -0.541 54.370 54.840 0.119 0.000 0.816 116 L CB 0.941 43.085 42.059 0.142 0.000 1.236 116 L HN 0.597 nan 8.230 nan 0.000 0.419 117 I N 4.449 125.079 120.570 0.100 0.000 2.436 117 I HA 0.391 4.561 4.170 0.001 0.000 0.289 117 I C -0.559 175.603 176.117 0.075 0.000 1.010 117 I CA -0.581 60.767 61.300 0.080 0.000 1.098 117 I CB 1.770 39.810 38.000 0.067 0.000 1.266 117 I HN 0.531 nan 8.210 nan 0.000 0.434 118 N N 8.471 127.217 118.700 0.078 0.000 2.706 118 N HA 0.377 5.117 4.740 0.001 0.000 0.240 118 N C -2.668 172.882 175.510 0.068 0.000 1.039 118 N CA -2.185 50.916 53.050 0.085 0.000 0.888 118 N CB 1.183 39.751 38.487 0.136 0.000 1.128 118 N HN 0.181 nan 8.380 nan 0.000 0.512 119 P HA 0.113 nan 4.420 nan 0.000 0.268 119 P C -1.910 175.416 177.300 0.043 0.000 1.208 119 P CA -0.864 62.260 63.100 0.041 0.000 0.777 119 P CB 0.462 32.180 31.700 0.030 0.000 0.875 120 P HA -0.179 nan 4.420 nan 0.000 0.221 120 P C 1.154 178.473 177.300 0.032 0.000 1.145 120 P CA 1.520 64.640 63.100 0.034 0.000 0.795 120 P CB -0.098 31.618 31.700 0.028 0.000 0.775 121 E N -0.855 119.362 120.200 0.029 0.000 2.347 121 E HA -0.058 4.293 4.350 0.001 0.000 0.196 121 E C 0.409 177.027 176.600 0.031 0.000 1.008 121 E CA 0.304 56.720 56.400 0.026 0.000 0.852 121 E CB -0.774 28.938 29.700 0.020 0.000 0.783 121 E HN 0.216 nan 8.360 nan 0.000 0.505 122 N N 1.699 120.424 118.700 0.042 0.000 2.444 122 N HA 0.004 4.745 4.740 0.001 0.000 0.255 122 N C 1.004 176.548 175.510 0.056 0.000 1.255 122 N CA 0.958 54.044 53.050 0.059 0.000 0.933 122 N CB 1.257 39.803 38.487 0.099 0.000 1.143 122 N HN 0.253 nan 8.380 nan 0.000 0.453 123 T N -3.040 111.547 114.554 0.056 0.000 3.015 123 T HA 0.253 4.604 4.350 0.001 0.000 0.250 123 T C 0.651 175.363 174.700 0.019 0.000 1.057 123 T CA 0.175 62.298 62.100 0.038 0.000 1.066 123 T CB 0.338 69.232 68.868 0.043 0.000 0.959 123 T HN 0.177 nan 8.240 nan 0.000 0.488 124 M N 1.898 121.491 119.600 -0.012 0.000 2.578 124 M HA 0.613 5.094 4.480 0.001 0.000 0.321 124 M C -2.958 173.200 176.300 -0.238 0.000 1.182 124 M CA -3.573 51.649 55.300 -0.130 0.000 0.965 124 M CB 1.311 33.759 32.600 -0.253 0.000 1.694 124 M HN -0.178 nan 8.290 nan 0.000 0.461 125 P HA 0.288 nan 4.420 nan 0.000 0.272 125 P C -0.859 176.213 177.300 -0.381 0.000 1.230 125 P CA 0.177 63.175 63.100 -0.170 0.000 0.788 125 P CB 0.587 32.237 31.700 -0.083 0.000 0.949 126 H N 0.489 119.589 119.070 0.050 0.000 2.990 126 H HA 0.450 5.007 4.556 0.001 0.000 0.343 126 H C -0.169 175.184 175.328 0.043 0.000 1.270 126 H CA -0.323 55.752 56.048 0.045 0.000 1.118 126 H CB 2.268 32.058 29.762 0.046 0.000 1.861 126 H HN 0.540 nan 8.280 nan 0.000 0.544 127 N N 0.425 119.248 118.700 0.206 0.000 3.449 127 N HA 0.383 5.124 4.740 0.001 0.000 0.312 127 N C -1.505 174.130 175.510 0.208 0.000 1.582 127 N CA -0.664 52.483 53.050 0.162 0.000 0.850 127 N CB 1.916 40.453 38.487 0.084 0.000 1.822 127 N HN 0.617 nan 8.380 nan 0.000 0.577 128 I N -0.498 120.136 120.570 0.107 0.000 2.607 128 I HA 0.331 4.502 4.170 0.001 0.000 0.290 128 I C -1.813 174.223 176.117 -0.135 0.000 1.129 128 I CA -0.503 60.783 61.300 -0.023 0.000 1.042 128 I CB 1.895 39.763 38.000 -0.220 0.000 1.242 128 I HN 0.593 nan 8.210 nan 0.000 0.421 129 D N 7.288 127.516 120.400 -0.286 0.000 2.414 129 D HA 0.303 4.943 4.640 0.001 0.000 0.232 129 D C -1.407 174.682 176.300 -0.353 0.000 1.070 129 D CA -0.099 53.735 54.000 -0.278 0.000 0.839 129 D CB 0.683 41.241 40.800 -0.404 0.000 1.079 129 D HN 0.171 nan 8.370 nan 0.000 0.521 130 F N 2.970 122.782 119.950 -0.230 0.000 2.413 130 F HA 0.227 4.755 4.527 0.001 0.000 0.359 130 F C 1.897 177.595 175.800 -0.172 0.000 1.122 130 F CA -0.368 57.471 58.000 -0.268 0.000 1.160 130 F CB 0.936 39.550 39.000 -0.643 0.000 1.146 130 F HN 0.514 nan 8.300 nan 0.000 0.514 131 H N 2.011 121.079 119.070 -0.002 0.000 2.521 131 H HA -0.082 4.475 4.556 0.002 0.000 0.286 131 H C 1.928 177.115 175.328 -0.234 0.000 1.034 131 H CA 0.496 56.563 56.048 0.033 0.000 1.278 131 H CB 0.435 30.354 29.762 0.261 0.000 1.386 131 H HN 0.760 nan 8.280 nan 0.000 0.567 132 A N 1.098 123.652 122.820 -0.444 0.000 2.119 132 A HA 0.210 4.531 4.320 0.001 0.000 0.217 132 A C 1.392 178.564 177.584 -0.687 0.000 1.153 132 A CA 0.645 51.976 52.037 -1.177 0.000 0.692 132 A CB -0.071 18.511 19.000 -0.697 0.000 0.799 132 A HN 0.325 nan 8.150 nan 0.000 0.458 133 A N -1.011 121.420 122.820 -0.648 0.000 2.294 133 A HA 0.632 4.953 4.320 0.001 0.000 0.330 133 A C -0.076 177.339 177.584 -0.281 0.000 1.133 133 A CA -0.265 51.384 52.037 -0.646 0.000 0.836 133 A CB 0.599 18.904 19.000 -1.159 0.000 1.190 133 A HN 0.128 nan 8.150 nan 0.000 0.492 134 T N 0.770 115.233 114.554 -0.153 0.000 2.770 134 T HA 0.679 5.030 4.350 0.001 0.000 0.283 134 T C 0.118 174.791 174.700 -0.045 0.000 0.988 134 T CA 0.621 62.676 62.100 -0.074 0.000 0.957 134 T CB 0.903 69.752 68.868 -0.032 0.000 0.930 134 T HN 2.159 nan 8.240 nan 0.000 0.443 135 G N 1.928 110.706 108.800 -0.038 0.000 2.539 135 G HA2 0.416 4.377 3.960 0.001 0.000 0.686 135 G HA3 0.416 4.377 3.960 0.001 0.000 0.686 135 G C 0.135 175.027 174.900 -0.014 0.000 1.258 135 G CA -0.346 44.745 45.100 -0.015 0.000 0.846 135 G HN 1.731 nan 8.290 nan 0.000 0.647 136 A N -0.250 122.570 122.820 0.000 0.000 2.511 136 A HA 0.105 4.426 4.320 0.001 0.000 0.297 136 A C 1.431 179.016 177.584 0.002 0.000 1.476 136 A CA 1.669 53.710 52.037 0.007 0.000 0.757 136 A CB -1.828 17.182 19.000 0.017 0.000 1.072 136 A HN 2.544 nan 8.150 nan 0.000 0.413 137 L N -3.384 117.837 121.223 -0.002 0.000 3.660 137 L HA -0.261 4.080 4.340 0.001 0.000 0.440 137 L C 1.589 178.450 176.870 -0.015 0.000 1.262 137 L CA 0.823 55.661 54.840 -0.002 0.000 0.837 137 L CB -1.968 40.097 42.059 0.011 0.000 1.689 137 L HN 2.346 nan 8.230 nan 0.000 0.890 138 G N -1.537 107.242 108.800 -0.035 0.000 2.166 138 G HA2 0.007 3.968 3.960 0.001 0.000 0.260 138 G HA3 0.007 3.968 3.960 0.001 0.000 0.260 138 G C 1.201 176.073 174.900 -0.046 0.000 0.986 138 G CA 0.789 45.851 45.100 -0.064 0.000 0.683 138 G HN 1.881 nan 8.290 nan 0.000 0.527 139 G N -1.800 106.994 108.800 -0.010 0.000 2.238 139 G HA2 0.092 4.052 3.960 0.001 0.000 0.217 139 G HA3 0.092 4.052 3.960 0.001 0.000 0.217 139 G C 2.094 177.022 174.900 0.046 0.000 0.996 139 G CA 1.030 46.158 45.100 0.046 0.000 0.632 139 G HN 1.877 nan 8.290 nan 0.000 0.503 140 G N 0.911 109.720 108.800 0.015 0.000 2.503 140 G HA2 0.134 4.095 3.960 0.001 0.000 0.221 140 G HA3 0.134 4.095 3.960 0.001 0.000 0.221 140 G C 1.652 176.568 174.900 0.028 0.000 1.131 140 G CA 1.835 46.945 45.100 0.016 0.000 0.756 140 G HN 1.605 nan 8.290 nan 0.000 0.572 141 G N -0.407 108.408 108.800 0.025 0.000 2.920 141 G HA2 0.278 4.239 3.960 0.001 0.000 0.208 141 G HA3 0.278 4.239 3.960 0.001 0.000 0.208 141 G C 1.200 176.119 174.900 0.032 0.000 1.159 141 G CA -0.017 45.099 45.100 0.025 0.000 0.784 141 G HN 0.436 nan 8.290 nan 0.000 0.535 142 L N 0.281 121.530 121.223 0.043 0.000 2.966 142 L HA 0.192 4.533 4.340 0.001 0.000 0.262 142 L C 1.675 178.583 176.870 0.062 0.000 1.165 142 L CA 0.702 55.572 54.840 0.050 0.000 0.978 142 L CB 0.812 42.904 42.059 0.056 0.000 1.337 142 L HN 0.247 nan 8.230 nan 0.000 0.563 143 T N -3.342 111.252 114.554 0.067 0.000 3.170 143 T HA 0.214 4.565 4.350 0.001 0.000 0.288 143 T C 0.074 174.823 174.700 0.080 0.000 0.992 143 T CA -0.263 61.887 62.100 0.084 0.000 0.909 143 T CB 0.215 69.147 68.868 0.107 0.000 1.133 143 T HN -0.066 nan 8.240 nan 0.000 0.530 144 L N 3.721 124.980 121.223 0.059 0.000 2.500 144 L HA 0.518 4.858 4.340 0.001 0.000 0.272 144 L C -0.313 176.589 176.870 0.054 0.000 1.149 144 L CA -0.446 54.425 54.840 0.050 0.000 0.897 144 L CB -0.111 41.963 42.059 0.025 0.000 1.178 144 L HN 0.438 nan 8.230 nan 0.000 0.473 145 I N 1.905 122.517 120.570 0.070 0.000 2.533 145 I HA 0.558 4.729 4.170 0.001 0.000 0.290 145 I C -0.417 175.739 176.117 0.066 0.000 1.056 145 I CA -0.961 60.381 61.300 0.071 0.000 1.057 145 I CB 1.682 39.736 38.000 0.090 0.000 1.240 145 I HN 0.360 nan 8.210 nan 0.000 0.423 146 N N 4.843 123.572 118.700 0.048 0.000 2.445 146 N HA 0.401 5.142 4.740 0.001 0.000 0.264 146 N C -2.545 173.000 175.510 0.058 0.000 1.227 146 N CA -1.617 51.457 53.050 0.040 0.000 0.963 146 N CB 0.429 38.932 38.487 0.027 0.000 1.188 146 N HN 0.402 nan 8.380 nan 0.000 0.491 147 P HA 0.040 nan 4.420 nan 0.000 0.262 147 P C 0.698 178.026 177.300 0.047 0.000 1.182 147 P CA 0.911 64.048 63.100 0.061 0.000 0.761 147 P CB 0.228 31.959 31.700 0.051 0.000 0.795 148 G N 1.784 110.613 108.800 0.048 0.000 2.194 148 G HA2 -0.186 3.775 3.960 0.001 0.000 0.236 148 G HA3 -0.186 3.775 3.960 0.001 0.000 0.236 148 G C -0.068 174.856 174.900 0.040 0.000 0.987 148 G CA -0.323 44.800 45.100 0.039 0.000 0.635 148 G HN 0.543 nan 8.290 nan 0.000 0.520 149 E N 0.102 120.331 120.200 0.048 0.000 2.235 149 E HA 0.631 4.982 4.350 0.001 0.000 0.265 149 E C -0.055 176.579 176.600 0.057 0.000 0.940 149 E CA -0.777 55.652 56.400 0.048 0.000 0.819 149 E CB 1.682 31.411 29.700 0.048 0.000 1.206 149 E HN 0.447 nan 8.360 nan 0.000 0.409 150 K N -0.364 120.068 120.400 0.053 0.000 2.443 150 K HA 0.741 5.061 4.320 0.001 0.000 0.251 150 K C -1.627 175.008 176.600 0.059 0.000 0.972 150 K CA -0.814 55.508 56.287 0.059 0.000 0.833 150 K CB 2.393 34.925 32.500 0.053 0.000 1.317 150 K HN 0.309 nan 8.250 nan 0.000 0.441 151 V N 1.506 121.461 119.914 0.068 0.000 3.087 151 V HA 0.569 4.690 4.120 0.001 0.000 0.306 151 V C -1.857 174.280 176.094 0.072 0.000 1.187 151 V CA -0.658 61.682 62.300 0.067 0.000 0.999 151 V CB 2.420 34.288 31.823 0.076 0.000 1.049 151 V HN 0.660 nan 8.190 nan 0.000 0.431 152 V N 6.250 126.201 119.914 0.063 0.000 2.444 152 V HA 0.552 4.673 4.120 0.001 0.000 0.294 152 V C -0.527 175.609 176.094 0.070 0.000 1.022 152 V CA -0.556 61.782 62.300 0.063 0.000 0.850 152 V CB 1.390 33.238 31.823 0.041 0.000 0.992 152 V HN 0.749 nan 8.190 nan 0.000 0.426 153 L N 5.440 126.720 121.223 0.095 0.000 2.329 153 L HA 0.688 5.029 4.340 0.001 0.000 0.279 153 L C -0.188 176.735 176.870 0.088 0.000 1.014 153 L CA -0.156 54.751 54.840 0.110 0.000 0.814 153 L CB 1.431 43.593 42.059 0.171 0.000 1.257 153 L HN 0.704 nan 8.230 nan 0.000 0.424 154 R N 4.560 125.108 120.500 0.080 0.000 2.514 154 R HA 0.655 4.995 4.340 0.001 0.000 0.301 154 R C -1.688 174.700 176.300 0.146 0.000 0.962 154 R CA -0.552 55.578 56.100 0.050 0.000 0.882 154 R CB 1.127 31.442 30.300 0.024 0.000 1.143 154 R HN 0.686 nan 8.270 nan 0.000 0.452 155 F N 0.536 120.461 119.950 -0.041 0.000 2.626 155 F HA 0.501 5.029 4.527 0.002 0.000 0.311 155 F C -1.348 174.412 175.800 -0.068 0.000 1.088 155 F CA -1.263 56.701 58.000 -0.060 0.000 0.949 155 F CB 1.315 40.215 39.000 -0.167 0.000 1.322 155 F HN 0.289 nan 8.300 nan 0.000 0.461 156 K N 2.068 122.484 120.400 0.027 0.000 2.227 156 K HA 0.680 5.001 4.320 0.001 0.000 0.280 156 K C -0.395 176.138 176.600 -0.111 0.000 1.041 156 K CA -0.617 55.465 56.287 -0.343 0.000 0.905 156 K CB 1.311 33.560 32.500 -0.417 0.000 1.068 156 K HN 0.927 nan 8.250 nan 0.000 0.470 157 A N 3.914 126.586 122.820 -0.246 0.000 3.037 157 A HA 0.059 4.380 4.320 0.001 0.000 0.272 157 A C 1.002 178.549 177.584 -0.062 0.000 1.723 157 A CA -0.276 51.718 52.037 -0.071 0.000 1.413 157 A CB -0.775 18.161 19.000 -0.106 0.000 1.112 157 A HN 0.903 nan 8.150 nan 0.000 0.606 158 T N -1.455 113.073 114.554 -0.044 0.000 3.085 158 T HA 0.096 4.447 4.350 0.001 0.000 0.263 158 T C 0.727 175.458 174.700 0.051 0.000 1.127 158 T CA 0.518 62.606 62.100 -0.019 0.000 1.103 158 T CB -0.094 68.763 68.868 -0.018 0.000 0.921 158 T HN 0.574 nan 8.240 nan 0.000 0.510 159 R N 0.726 121.268 120.500 0.071 0.000 2.532 159 R HA 0.702 5.043 4.340 0.001 0.000 0.297 159 R C -0.867 175.609 176.300 0.293 0.000 0.984 159 R CA -0.735 55.481 56.100 0.192 0.000 0.884 159 R CB 1.882 32.318 30.300 0.227 0.000 1.182 159 R HN 0.234 nan 8.270 nan 0.000 0.442 160 A N 1.856 124.830 122.820 0.256 0.000 2.401 160 A HA 0.729 5.050 4.320 0.001 0.000 0.259 160 A C 0.405 177.997 177.584 0.012 0.000 1.103 160 A CA 0.541 52.676 52.037 0.164 0.000 0.789 160 A CB 0.555 19.519 19.000 -0.059 0.000 1.035 160 A HN 0.895 nan 8.150 nan 0.000 0.491 161 G N -0.715 108.001 108.800 -0.140 0.000 2.356 161 G HA2 0.595 4.556 3.960 0.001 0.000 0.300 161 G HA3 0.595 4.556 3.960 0.001 0.000 0.300 161 G C -0.600 173.849 174.900 -0.752 0.000 1.331 161 G CA -0.120 44.331 45.100 -1.083 0.000 0.905 161 G HN 1.882 nan 8.290 nan 0.000 0.587 162 A N -0.455 121.785 122.820 -0.967 0.000 2.309 162 A HA 0.881 5.202 4.320 0.001 0.000 0.298 162 A C -0.979 176.259 177.584 -0.576 0.000 1.165 162 A CA -0.168 51.601 52.037 -0.447 0.000 0.821 162 A CB 0.232 19.051 19.000 -0.302 0.000 1.102 162 A HN 1.036 nan 8.150 nan 0.000 0.500 163 F N 1.058 120.944 119.950 -0.107 0.000 2.576 163 F HA 0.435 4.962 4.527 0.001 0.000 0.313 163 F C 0.188 175.931 175.800 -0.095 0.000 1.078 163 F CA -0.768 57.212 58.000 -0.034 0.000 0.921 163 F CB 2.077 41.107 39.000 0.051 0.000 1.232 163 F HN 0.322 nan 8.300 nan 0.000 0.459 164 V N 2.953 122.885 119.914 0.029 0.000 2.637 164 V HA 0.046 4.167 4.120 0.001 0.000 0.296 164 V C -0.645 175.275 176.094 -0.289 0.000 1.046 164 V CA -0.206 61.960 62.300 -0.223 0.000 1.066 164 V CB 0.190 31.829 31.823 -0.307 0.000 0.968 164 V HN 0.611 nan 8.190 nan 0.000 0.483 165 Y N 3.366 123.493 120.300 -0.288 0.000 2.446 165 Y HA 0.863 5.414 4.550 0.001 0.000 0.338 165 Y C -0.381 175.342 175.900 -0.295 0.000 1.055 165 Y CA -1.487 56.308 58.100 -0.509 0.000 1.101 165 Y CB 1.244 39.150 38.460 -0.923 0.000 1.221 165 Y HN 0.861 nan 8.280 nan 0.000 0.460 166 H N 0.092 119.138 119.070 -0.040 0.000 3.064 166 H HA 0.451 5.007 4.556 0.001 0.000 0.352 166 H C -1.471 174.016 175.328 0.265 0.000 1.260 166 H CA -1.532 54.619 56.048 0.172 0.000 1.160 166 H CB 0.604 30.407 29.762 0.069 0.000 1.879 166 H HN 1.144 nan 8.280 nan 0.000 0.544 167 C N 2.226 121.838 119.300 0.519 0.000 2.676 167 C HA 0.723 5.183 4.460 0.001 0.000 0.416 167 C C 0.769 175.951 174.990 0.319 0.000 1.299 167 C CA 0.757 59.987 59.018 0.353 0.000 2.048 167 C CB -1.181 26.725 27.740 0.277 0.000 2.713 167 C HN 1.017 nan 8.230 nan 0.000 0.624 168 A N 6.421 129.332 122.820 0.151 0.000 3.399 168 A HA 0.466 4.787 4.320 0.001 0.000 0.262 168 A C -1.963 175.629 177.584 0.014 0.000 1.145 168 A CA -0.499 51.616 52.037 0.129 0.000 0.916 168 A CB 0.204 19.312 19.000 0.181 0.000 1.360 168 A HN 0.645 nan 8.150 nan 0.000 0.628 169 P HA 0.168 nan 4.420 nan 0.000 0.221 169 P C 0.852 178.119 177.300 -0.057 0.000 1.150 169 P CA 1.906 64.933 63.100 -0.123 0.000 0.800 169 P CB 0.338 31.858 31.700 -0.300 0.000 0.787 170 G N -2.920 105.862 108.800 -0.030 0.000 2.306 170 G HA2 0.407 4.368 3.960 0.001 0.000 0.340 170 G HA3 0.407 4.368 3.960 0.001 0.000 0.340 170 G C 0.039 174.947 174.900 0.013 0.000 1.630 170 G CA -0.234 44.865 45.100 -0.000 0.000 0.937 170 G HN 0.370 nan 8.290 nan 0.000 0.693 171 G N 2.025 110.841 108.800 0.027 0.000 2.594 171 G HA2 -0.096 3.865 3.960 0.001 0.000 0.297 171 G HA3 -0.096 3.865 3.960 0.001 0.000 0.297 171 G C -0.523 174.414 174.900 0.061 0.000 1.273 171 G CA 1.016 46.136 45.100 0.034 0.000 0.974 171 G HN 1.182 nan 8.290 nan 0.000 0.552 172 P HA -0.002 nan 4.420 nan 0.000 0.225 172 P C 2.163 179.588 177.300 0.208 0.000 1.148 172 P CA 1.712 64.886 63.100 0.124 0.000 0.779 172 P CB -0.027 31.747 31.700 0.123 0.000 0.780 173 M N -1.538 118.158 119.600 0.160 0.000 2.279 173 M HA -0.097 4.384 4.480 0.001 0.000 0.264 173 M C 1.971 178.411 176.300 0.233 0.000 1.062 173 M CA 1.343 56.798 55.300 0.260 0.000 1.099 173 M CB -1.229 31.387 32.600 0.028 0.000 1.394 173 M HN 0.044 nan 8.290 nan 0.000 0.426 174 I N 0.786 121.445 120.570 0.150 0.000 2.090 174 I HA -0.233 3.938 4.170 0.001 0.000 0.236 174 I C -0.331 175.906 176.117 0.200 0.000 1.064 174 I CA 1.654 63.043 61.300 0.149 0.000 1.324 174 I CB -2.117 35.958 38.000 0.126 0.000 1.044 174 I HN 0.149 nan 8.210 nan 0.000 0.399 175 P HA -0.215 nan 4.420 nan 0.000 0.217 175 P C 1.410 178.873 177.300 0.271 0.000 1.150 175 P CA 1.564 64.761 63.100 0.161 0.000 0.832 175 P CB -0.267 31.494 31.700 0.101 0.000 0.787 176 W N 1.376 122.777 121.300 0.168 0.000 2.335 176 W HA -0.174 4.486 4.660 0.001 0.000 0.311 176 W C 2.518 179.181 176.519 0.240 0.000 1.213 176 W CA 1.654 59.134 57.345 0.226 0.000 1.274 176 W CB -1.429 28.241 29.460 0.351 0.000 1.148 176 W HN 0.102 nan 8.180 nan 0.000 0.498 177 H N -1.296 117.799 119.070 0.042 0.000 2.387 177 H HA -0.148 4.409 4.556 0.001 0.000 0.299 177 H C 2.159 177.460 175.328 -0.044 0.000 1.090 177 H CA 1.842 57.809 56.048 -0.136 0.000 1.332 177 H CB -0.353 29.399 29.762 -0.016 0.000 1.386 177 H HN 0.018 nan 8.280 nan 0.000 0.516 178 V N 1.204 121.223 119.914 0.177 0.000 2.261 178 V HA -0.215 3.906 4.120 0.001 0.000 0.246 178 V C 2.760 178.915 176.094 0.100 0.000 1.047 178 V CA 1.776 64.145 62.300 0.116 0.000 1.015 178 V CB -0.551 31.298 31.823 0.044 0.000 0.642 178 V HN 0.404 nan 8.190 nan 0.000 0.446 179 V N -2.109 117.887 119.914 0.137 0.000 3.444 179 V HA -0.007 4.114 4.120 0.001 0.000 0.271 179 V C 1.719 177.978 176.094 0.275 0.000 1.188 179 V CA 1.722 64.151 62.300 0.215 0.000 1.168 179 V CB -0.438 31.580 31.823 0.324 0.000 0.810 179 V HN 0.458 nan 8.190 nan 0.000 0.500 180 S N 0.673 116.417 115.700 0.075 0.000 2.575 180 S HA 0.496 4.967 4.470 0.001 0.000 0.215 180 S C 1.512 176.097 174.600 -0.024 0.000 0.966 180 S CA 0.662 58.836 58.200 -0.044 0.000 0.911 180 S CB 0.438 63.415 63.200 -0.372 0.000 0.780 180 S HN 1.323 nan 8.310 nan 0.000 0.514 181 G N 1.350 110.203 108.800 0.089 0.000 2.168 181 G HA2 -0.207 3.754 3.960 0.001 0.000 0.197 181 G HA3 -0.207 3.754 3.960 0.001 0.000 0.197 181 G C 0.095 175.017 174.900 0.037 0.000 0.997 181 G CA -0.255 44.905 45.100 0.099 0.000 0.658 181 G HN 0.435 nan 8.290 nan 0.000 0.513 182 M N 1.298 120.903 119.600 0.008 0.000 3.396 182 M HA 0.621 5.101 4.480 0.001 0.000 0.255 182 M C 0.229 176.701 176.300 0.287 0.000 1.398 182 M CA 0.756 56.034 55.300 -0.037 0.000 1.554 182 M CB -0.058 32.422 32.600 -0.199 0.000 1.070 182 M HN 0.830 nan 8.290 nan 0.000 0.587 183 A N 1.028 124.052 122.820 0.339 0.000 2.594 183 A HA 0.884 5.205 4.320 0.001 0.000 0.296 183 A C -0.686 176.887 177.584 -0.018 0.000 1.061 183 A CA -0.407 51.769 52.037 0.232 0.000 0.689 183 A CB 1.104 20.168 19.000 0.106 0.000 1.280 183 A HN 0.648 nan 8.150 nan 0.000 0.406 184 G N -1.163 107.242 108.800 -0.658 0.000 2.976 184 G HA2 0.631 4.592 3.960 0.001 0.000 0.276 184 G HA3 0.631 4.592 3.960 0.001 0.000 0.276 184 G C -1.117 173.176 174.900 -1.012 0.000 1.207 184 G CA 0.175 44.750 45.100 -0.876 0.000 0.803 184 G HN 1.962 nan 8.290 nan 0.000 0.572 185 C N -0.317 118.418 119.300 -0.943 0.000 2.880 185 C HA 0.794 5.254 4.460 0.001 0.000 0.320 185 C C -1.037 173.839 174.990 -0.190 0.000 1.176 185 C CA -0.713 57.980 59.018 -0.542 0.000 1.390 185 C CB 0.348 27.630 27.740 -0.763 0.000 1.846 185 C HN 0.807 nan 8.230 nan 0.000 0.478 186 I N 6.285 126.892 120.570 0.061 0.000 2.433 186 I HA 0.578 4.749 4.170 0.001 0.000 0.292 186 I C -0.582 175.584 176.117 0.082 0.000 1.001 186 I CA -0.657 60.706 61.300 0.106 0.000 1.119 186 I CB 1.461 39.626 38.000 0.275 0.000 1.289 186 I HN 0.895 nan 8.210 nan 0.000 0.438 187 M N 8.410 128.000 119.600 -0.016 0.000 2.101 187 M HA 0.452 4.933 4.480 0.001 0.000 0.340 187 M C -1.745 174.593 176.300 0.062 0.000 1.057 187 M CA -0.631 54.680 55.300 0.019 0.000 0.984 187 M CB 1.246 33.800 32.600 -0.078 0.000 1.560 187 M HN 0.409 nan 8.290 nan 0.000 0.435 188 V N 7.147 127.171 119.914 0.183 0.000 2.304 188 V HA 0.318 4.439 4.120 0.001 0.000 0.269 188 V C 0.048 176.253 176.094 0.184 0.000 1.036 188 V CA -0.563 61.827 62.300 0.150 0.000 0.840 188 V CB 0.587 32.538 31.823 0.213 0.000 1.036 188 V HN 0.835 nan 8.190 nan 0.000 0.466 189 L N 7.010 128.238 121.223 0.008 0.000 2.395 189 L HA 0.377 4.718 4.340 0.001 0.000 0.269 189 L C -2.115 174.804 176.870 0.082 0.000 1.133 189 L CA -1.700 53.125 54.840 -0.026 0.000 0.812 189 L CB 1.126 43.082 42.059 -0.172 0.000 1.125 189 L HN 0.362 nan 8.230 nan 0.000 0.452 190 P HA 0.059 nan 4.420 nan 0.000 0.266 190 P C 0.086 177.496 177.300 0.183 0.000 1.195 190 P CA -0.118 63.043 63.100 0.100 0.000 0.768 190 P CB 0.470 32.186 31.700 0.027 0.000 0.838 191 R N 1.586 122.191 120.500 0.174 0.000 2.139 191 R HA -0.146 4.194 4.340 0.001 0.000 0.243 191 R C 0.261 176.574 176.300 0.022 0.000 1.145 191 R CA 1.464 57.619 56.100 0.091 0.000 0.976 191 R CB -0.447 29.877 30.300 0.039 0.000 0.866 191 R HN 0.541 nan 8.270 nan 0.000 0.449 192 D N -0.457 119.972 120.400 0.048 0.000 2.358 192 D HA 0.187 4.828 4.640 0.001 0.000 0.224 192 D C 0.687 176.990 176.300 0.006 0.000 1.123 192 D CA 0.568 54.577 54.000 0.015 0.000 0.833 192 D CB 0.449 41.264 40.800 0.025 0.000 0.946 192 D HN 0.344 nan 8.370 nan 0.000 0.505 193 G N 0.293 109.103 108.800 0.017 0.000 2.828 193 G HA2 -0.243 3.718 3.960 0.001 0.000 0.463 193 G HA3 -0.243 3.718 3.960 0.001 0.000 0.463 193 G C -0.274 174.568 174.900 -0.096 0.000 1.394 193 G CA -0.870 44.205 45.100 -0.042 0.000 0.862 193 G HN 0.231 nan 8.290 nan 0.000 0.540 194 L N 0.330 121.447 121.223 -0.176 0.000 2.467 194 L HA 0.422 4.763 4.340 0.001 0.000 0.270 194 L C 0.745 177.619 176.870 0.006 0.000 1.205 194 L CA -0.025 54.695 54.840 -0.200 0.000 0.828 194 L CB 0.380 42.292 42.059 -0.244 0.000 1.101 194 L HN 0.467 nan 8.230 nan 0.000 0.479 195 K N 1.180 121.654 120.400 0.123 0.000 2.469 195 K HA 0.332 4.653 4.320 0.001 0.000 0.254 195 K C -1.008 175.773 176.600 0.301 0.000 0.939 195 K CA -0.823 55.568 56.287 0.172 0.000 0.812 195 K CB 2.207 34.794 32.500 0.146 0.000 1.301 195 K HN 0.584 nan 8.250 nan 0.000 0.433 196 D N -0.028 120.481 120.400 0.181 0.000 2.440 196 D HA -0.018 4.623 4.640 0.001 0.000 0.269 196 D C 1.257 177.621 176.300 0.107 0.000 1.249 196 D CA 0.137 54.234 54.000 0.163 0.000 1.055 196 D CB 0.031 40.888 40.800 0.094 0.000 1.104 196 D HN 0.608 nan 8.370 nan 0.000 0.561 197 H N -1.474 117.595 119.070 -0.003 0.000 2.543 197 H HA 0.012 4.569 4.556 0.001 0.000 0.286 197 H C 0.147 175.487 175.328 0.020 0.000 1.037 197 H CA 1.016 57.061 56.048 -0.005 0.000 1.250 197 H CB -0.233 29.494 29.762 -0.059 0.000 1.373 197 H HN 0.592 nan 8.280 nan 0.000 0.580 198 E N -0.151 119.804 120.200 -0.409 0.000 2.603 198 E HA 0.231 4.582 4.350 0.001 0.000 0.211 198 E C 0.736 177.269 176.600 -0.113 0.000 0.995 198 E CA 0.083 56.326 56.400 -0.262 0.000 0.990 198 E CB 0.801 30.280 29.700 -0.368 0.000 1.036 198 E HN 0.634 nan 8.360 nan 0.000 0.475 199 G N 2.478 111.250 108.800 -0.047 0.000 2.148 199 G HA2 -0.313 3.648 3.960 0.001 0.000 0.254 199 G HA3 -0.313 3.648 3.960 0.001 0.000 0.254 199 G C 0.075 174.976 174.900 0.002 0.000 0.981 199 G CA 0.167 45.275 45.100 0.013 0.000 0.670 199 G HN 0.129 nan 8.290 nan 0.000 0.528 200 K N 1.292 121.674 120.400 -0.029 0.000 2.249 200 K HA 0.393 4.714 4.320 0.001 0.000 0.280 200 K C -2.364 174.243 176.600 0.012 0.000 1.033 200 K CA -1.696 54.579 56.287 -0.020 0.000 0.946 200 K CB 1.245 33.717 32.500 -0.047 0.000 1.005 200 K HN 0.064 nan 8.250 nan 0.000 0.469 201 P HA -0.021 nan 4.420 nan 0.000 0.268 201 P C -0.545 176.764 177.300 0.015 0.000 1.204 201 P CA -0.236 62.870 63.100 0.011 0.000 0.768 201 P CB 0.646 32.342 31.700 -0.007 0.000 0.842 202 V N 1.131 121.063 119.914 0.030 0.000 3.001 202 V HA 0.797 4.918 4.120 0.001 0.000 0.314 202 V C -0.365 175.728 176.094 -0.001 0.000 1.099 202 V CA -1.182 61.141 62.300 0.038 0.000 0.989 202 V CB 2.437 34.323 31.823 0.105 0.000 1.040 202 V HN 0.575 nan 8.190 nan 0.000 0.434 203 R N 1.940 122.430 120.500 -0.016 0.000 2.673 203 R HA 0.629 4.970 4.340 0.001 0.000 0.281 203 R C -1.719 174.558 176.300 -0.038 0.000 0.991 203 R CA -0.692 55.342 56.100 -0.110 0.000 0.896 203 R CB 2.253 32.469 30.300 -0.139 0.000 1.201 203 R HN 0.974 nan 8.270 nan 0.000 0.457 204 Y N 0.927 121.201 120.300 -0.043 0.000 2.419 204 Y HA 0.440 4.991 4.550 0.001 0.000 0.328 204 Y C 0.076 175.939 175.900 -0.062 0.000 1.162 204 Y CA -0.872 57.197 58.100 -0.051 0.000 1.174 204 Y CB 1.295 39.714 38.460 -0.069 0.000 1.228 204 Y HN 0.506 nan 8.280 nan 0.000 0.473 205 D N 1.029 121.503 120.400 0.123 0.000 2.213 205 D HA 0.025 4.666 4.640 0.001 0.000 0.205 205 D C -0.204 176.145 176.300 0.082 0.000 0.961 205 D CA 1.229 55.258 54.000 0.048 0.000 0.853 205 D CB 0.345 41.161 40.800 0.026 0.000 0.967 205 D HN 0.644 nan 8.370 nan 0.000 0.496 206 T N 0.244 114.856 114.554 0.097 0.000 2.993 206 T HA 0.321 4.672 4.350 0.001 0.000 0.312 206 T C -1.024 173.488 174.700 -0.314 0.000 1.115 206 T CA -0.554 61.465 62.100 -0.135 0.000 1.027 206 T CB 3.112 71.772 68.868 -0.348 0.000 1.116 206 T HN -0.214 nan 8.240 nan 0.000 0.464 207 V N 4.058 123.719 119.914 -0.422 0.000 2.459 207 V HA 0.714 4.835 4.120 0.001 0.000 0.295 207 V C -1.789 173.963 176.094 -0.570 0.000 1.029 207 V CA -0.480 61.462 62.300 -0.596 0.000 0.874 207 V CB 0.861 32.321 31.823 -0.605 0.000 0.985 207 V HN 0.823 nan 8.190 nan 0.000 0.438 208 Y N 6.082 126.171 120.300 -0.353 0.000 2.364 208 Y HA 0.467 5.018 4.550 0.001 0.000 0.340 208 Y C -0.468 175.341 175.900 -0.151 0.000 0.975 208 Y CA -0.945 56.981 58.100 -0.291 0.000 1.089 208 Y CB 1.659 39.906 38.460 -0.356 0.000 1.192 208 Y HN 0.710 nan 8.280 nan 0.000 0.454 209 Y N 5.319 125.569 120.300 -0.083 0.000 2.477 209 Y HA 0.421 4.972 4.550 0.001 0.000 0.349 209 Y C -0.961 174.834 175.900 -0.174 0.000 0.977 209 Y CA -1.910 56.120 58.100 -0.117 0.000 1.214 209 Y CB 0.202 38.602 38.460 -0.100 0.000 1.124 209 Y HN 0.369 nan 8.280 nan 0.000 0.521 210 I N 6.617 127.021 120.570 -0.277 0.000 2.306 210 I HA 0.270 4.441 4.170 0.001 0.000 0.288 210 I C 0.789 176.469 176.117 -0.728 0.000 1.036 210 I CA -0.459 60.458 61.300 -0.639 0.000 1.221 210 I CB 0.525 38.015 38.000 -0.849 0.000 1.385 210 I HN 0.819 nan 8.210 nan 0.000 0.472 211 G N 5.621 113.935 108.800 -0.810 0.000 2.327 211 G HA2 0.333 4.294 3.960 0.001 0.000 0.302 211 G HA3 0.333 4.294 3.960 0.001 0.000 0.302 211 G C -0.220 174.586 174.900 -0.156 0.000 1.113 211 G CA -0.382 44.409 45.100 -0.515 0.000 0.921 211 G HN 0.664 nan 8.290 nan 0.000 0.425 212 E N 1.551 121.748 120.200 -0.006 0.000 2.197 212 E HA 0.527 4.877 4.350 0.001 0.000 0.281 212 E C -0.270 176.373 176.600 0.072 0.000 0.995 212 E CA -0.586 55.937 56.400 0.204 0.000 0.808 212 E CB 0.901 30.868 29.700 0.445 0.000 1.093 212 E HN 0.462 nan 8.360 nan 0.000 0.394 213 S N 3.490 119.190 115.700 -0.000 0.000 2.571 213 S HA 0.317 4.788 4.470 0.001 0.000 0.284 213 S C -1.038 173.317 174.600 -0.408 0.000 1.128 213 S CA -1.178 56.923 58.200 -0.164 0.000 0.970 213 S CB 1.333 64.476 63.200 -0.096 0.000 1.039 213 S HN 0.518 nan 8.310 nan 0.000 0.485 214 D N 1.827 121.970 120.400 -0.427 0.000 2.210 214 D HA 0.397 5.037 4.640 0.001 0.000 0.249 214 D C -0.484 175.387 176.300 -0.715 0.000 1.078 214 D CA -0.237 53.493 54.000 -0.450 0.000 0.875 214 D CB 0.535 41.229 40.800 -0.176 0.000 1.175 214 D HN 0.651 nan 8.370 nan 0.000 0.440 215 H N 0.828 119.722 119.070 -0.293 0.000 2.797 215 H HA 0.282 4.838 4.556 0.002 0.000 0.372 215 H C -0.895 174.111 175.328 -0.536 0.000 1.168 215 H CA -0.635 55.301 56.048 -0.187 0.000 1.163 215 H CB 1.549 31.275 29.762 -0.060 0.000 1.778 215 H HN 0.434 nan 8.280 nan 0.000 0.551 216 Y N 1.128 121.565 120.300 0.228 0.000 2.511 216 Y HA 0.196 4.747 4.550 0.002 0.000 0.356 216 Y C -0.091 175.934 175.900 0.207 0.000 1.002 216 Y CA -0.528 57.679 58.100 0.178 0.000 1.127 216 Y CB 0.461 39.000 38.460 0.131 0.000 1.137 216 Y HN 0.329 nan 8.280 nan 0.000 0.652 217 I N 3.438 124.176 120.570 0.280 0.000 2.416 217 I HA 0.216 4.387 4.170 0.001 0.000 0.288 217 I C -2.283 174.089 176.117 0.426 0.000 1.051 217 I CA -2.875 58.614 61.300 0.316 0.000 1.375 217 I CB 0.388 38.480 38.000 0.153 0.000 1.407 217 I HN 0.166 nan 8.210 nan 0.000 0.516 218 P HA 0.183 nan 4.420 nan 0.000 0.269 218 P C -0.570 176.921 177.300 0.318 0.000 1.209 218 P CA -0.131 63.172 63.100 0.338 0.000 0.776 218 P CB 0.711 32.642 31.700 0.385 0.000 0.876 219 K N 1.795 122.291 120.400 0.160 0.000 2.316 219 K HA 0.338 4.659 4.320 0.001 0.000 0.251 219 K C -0.462 176.131 176.600 -0.011 0.000 0.934 219 K CA -0.849 55.434 56.287 -0.006 0.000 0.802 219 K CB 1.605 34.025 32.500 -0.133 0.000 1.171 219 K HN 0.404 nan 8.250 nan 0.000 0.426 220 D N 1.460 121.827 120.400 -0.054 0.000 2.384 220 D HA -0.057 4.584 4.640 0.001 0.000 0.244 220 D C 1.134 177.401 176.300 -0.054 0.000 1.251 220 D CA 0.150 54.124 54.000 -0.043 0.000 0.961 220 D CB 0.865 41.634 40.800 -0.052 0.000 1.116 220 D HN 0.556 nan 8.370 nan 0.000 0.484 221 E N 0.453 120.631 120.200 -0.037 0.000 2.160 221 E HA -0.189 4.162 4.350 0.001 0.000 0.195 221 E C 0.826 177.396 176.600 -0.051 0.000 0.991 221 E CA 1.230 57.609 56.400 -0.036 0.000 0.810 221 E CB -0.074 29.612 29.700 -0.023 0.000 0.742 221 E HN 0.440 nan 8.360 nan 0.000 0.466 222 D N -1.671 118.694 120.400 -0.060 0.000 2.349 222 D HA 0.071 4.712 4.640 0.001 0.000 0.224 222 D C 1.288 177.529 176.300 -0.099 0.000 1.029 222 D CA 0.779 54.740 54.000 -0.066 0.000 0.879 222 D CB -0.166 40.601 40.800 -0.054 0.000 0.906 222 D HN 0.259 nan 8.370 nan 0.000 0.528 223 G N 0.006 108.725 108.800 -0.136 0.000 2.176 223 G HA2 -0.278 3.683 3.960 0.001 0.000 0.253 223 G HA3 -0.278 3.683 3.960 0.001 0.000 0.253 223 G C 0.519 175.191 174.900 -0.379 0.000 0.979 223 G CA 0.536 45.504 45.100 -0.220 0.000 0.641 223 G HN 0.790 nan 8.290 nan 0.000 0.530 224 T N -1.340 113.048 114.554 -0.276 0.000 2.882 224 T HA 0.616 4.967 4.350 0.001 0.000 0.287 224 T C 0.121 174.630 174.700 -0.318 0.000 1.014 224 T CA -0.481 61.453 62.100 -0.277 0.000 1.049 224 T CB 1.589 70.399 68.868 -0.097 0.000 1.001 224 T HN 0.270 nan 8.240 nan 0.000 0.525 225 Y N 0.537 120.865 120.300 0.047 0.000 2.320 225 Y HA 0.467 5.017 4.550 0.001 0.000 0.324 225 Y C 0.908 176.816 175.900 0.013 0.000 1.190 225 Y CA -1.141 56.999 58.100 0.066 0.000 1.215 225 Y CB 1.069 39.601 38.460 0.120 0.000 1.221 225 Y HN 0.510 nan 8.280 nan 0.000 0.486 226 M N 3.922 123.609 119.600 0.145 0.000 2.274 226 M HA 0.422 4.903 4.480 0.001 0.000 0.344 226 M C -0.252 175.866 176.300 -0.303 0.000 1.161 226 M CA -0.413 54.800 55.300 -0.146 0.000 1.126 226 M CB 0.737 33.191 32.600 -0.243 0.000 1.522 226 M HN 0.446 nan 8.290 nan 0.000 0.461 227 R N 1.871 122.055 120.500 -0.528 0.000 2.637 227 R HA 0.721 5.062 4.340 0.001 0.000 0.291 227 R C -1.394 174.454 176.300 -0.753 0.000 0.963 227 R CA -0.372 55.456 56.100 -0.454 0.000 0.901 227 R CB 1.399 31.543 30.300 -0.260 0.000 1.160 227 R HN 0.536 nan 8.270 nan 0.000 0.457 228 F N -1.153 118.816 119.950 0.032 0.000 2.640 228 F HA 0.223 4.751 4.527 0.002 0.000 0.324 228 F C 1.583 177.396 175.800 0.020 0.000 1.077 228 F CA -0.785 57.239 58.000 0.040 0.000 0.965 228 F CB 1.601 40.647 39.000 0.077 0.000 1.351 228 F HN 0.507 nan 8.300 nan 0.000 0.487 229 S N -1.343 114.495 115.700 0.230 0.000 2.501 229 S HA 0.182 4.653 4.470 0.001 0.000 0.220 229 S C -0.485 174.186 174.600 0.118 0.000 0.997 229 S CA 0.736 59.010 58.200 0.123 0.000 0.919 229 S CB -0.800 62.458 63.200 0.096 0.000 0.778 229 S HN 0.754 nan 8.310 nan 0.000 0.523 230 D N -1.801 118.695 120.400 0.160 0.000 2.710 230 D HA 0.347 4.988 4.640 0.001 0.000 0.276 230 D C -2.975 173.415 176.300 0.151 0.000 1.267 230 D CA -1.516 52.558 54.000 0.123 0.000 0.772 230 D CB 0.386 41.243 40.800 0.096 0.000 1.299 230 D HN -0.242 nan 8.370 nan 0.000 0.421 231 P HA -0.126 nan 4.420 nan 0.000 0.215 231 P C 1.109 178.654 177.300 0.409 0.000 1.153 231 P CA 1.302 64.547 63.100 0.241 0.000 0.853 231 P CB 0.076 31.820 31.700 0.073 0.000 0.788 232 S N -0.206 115.683 115.700 0.315 0.000 2.359 232 S HA -0.227 4.243 4.470 0.001 0.000 0.224 232 S C 1.955 176.591 174.600 0.061 0.000 1.035 232 S CA 1.311 59.623 58.200 0.186 0.000 1.018 232 S CB -0.973 62.293 63.200 0.110 0.000 0.876 232 S HN 0.338 nan 8.310 nan 0.000 0.448 233 E N 0.651 120.884 120.200 0.055 0.000 2.130 233 E HA -0.160 4.191 4.350 0.001 0.000 0.196 233 E C 1.856 178.309 176.600 -0.246 0.000 0.998 233 E CA 1.165 57.574 56.400 0.015 0.000 0.806 233 E CB -0.301 29.486 29.700 0.146 0.000 0.738 233 E HN 0.547 nan 8.360 nan 0.000 0.459 234 G N -0.812 107.682 108.800 -0.509 0.000 3.042 234 G HA2 -0.176 3.785 3.960 0.001 0.000 0.212 234 G HA3 -0.176 3.785 3.960 0.001 0.000 0.212 234 G C 1.012 175.568 174.900 -0.574 0.000 1.166 234 G CA 0.085 44.373 45.100 -1.354 0.000 0.767 234 G HN 0.303 nan 8.290 nan 0.000 0.546 235 Y N 1.603 121.670 120.300 -0.387 0.000 2.097 235 Y HA -0.163 4.388 4.550 0.001 0.000 0.282 235 Y C 2.590 178.263 175.900 -0.378 0.000 1.152 235 Y CA 2.291 60.106 58.100 -0.475 0.000 1.136 235 Y CB -0.060 37.935 38.460 -0.776 0.000 0.975 235 Y HN 0.345 nan 8.280 nan 0.000 0.498 236 E N -0.263 119.716 120.200 -0.369 0.000 2.077 236 E HA -0.223 4.128 4.350 0.001 0.000 0.193 236 E C 1.831 178.257 176.600 -0.289 0.000 0.989 236 E CA 1.323 57.508 56.400 -0.359 0.000 0.800 236 E CB -0.178 29.437 29.700 -0.142 0.000 0.746 236 E HN 0.581 nan 8.360 nan 0.000 0.452 237 D N 0.412 120.694 120.400 -0.197 0.000 2.144 237 D HA -0.145 4.496 4.640 0.001 0.000 0.200 237 D C 1.930 178.198 176.300 -0.054 0.000 0.978 237 D CA 0.809 54.774 54.000 -0.058 0.000 0.833 237 D CB -0.109 40.758 40.800 0.113 0.000 0.961 237 D HN 0.166 nan 8.370 nan 0.000 0.470 238 M N 0.572 120.091 119.600 -0.134 0.000 2.117 238 M HA -0.156 4.324 4.480 0.001 0.000 0.262 238 M C 2.081 178.297 176.300 -0.140 0.000 1.065 238 M CA 1.083 56.357 55.300 -0.042 0.000 1.114 238 M CB 0.060 32.679 32.600 0.033 0.000 1.361 238 M HN -0.193 nan 8.290 nan 0.000 0.408 239 V N 1.027 120.704 119.914 -0.395 0.000 2.324 239 V HA -0.323 3.798 4.120 0.001 0.000 0.250 239 V C 2.682 178.658 176.094 -0.196 0.000 1.060 239 V CA 2.069 64.140 62.300 -0.383 0.000 1.042 239 V CB -1.531 29.948 31.823 -0.573 0.000 0.650 239 V HN 0.681 nan 8.190 nan 0.000 0.450 240 A N -0.177 122.555 122.820 -0.145 0.000 1.883 240 A HA -0.193 4.127 4.320 0.001 0.000 0.217 240 A C 2.372 179.950 177.584 -0.011 0.000 1.186 240 A CA 2.381 54.379 52.037 -0.065 0.000 0.624 240 A CB -0.747 18.231 19.000 -0.036 0.000 0.822 240 A HN 0.384 nan 8.150 nan 0.000 0.444 241 V N -0.291 119.646 119.914 0.038 0.000 2.295 241 V HA -0.339 3.782 4.120 0.001 0.000 0.246 241 V C 2.605 178.767 176.094 0.115 0.000 1.049 241 V CA 2.267 64.647 62.300 0.134 0.000 1.024 241 V CB -0.907 31.066 31.823 0.249 0.000 0.648 241 V HN 0.570 nan 8.190 nan 0.000 0.447 242 M N 0.124 119.696 119.600 -0.046 0.000 2.106 242 M HA -0.250 4.231 4.480 0.001 0.000 0.259 242 M C 1.931 178.116 176.300 -0.191 0.000 1.068 242 M CA 2.041 57.134 55.300 -0.344 0.000 1.100 242 M CB -0.702 31.684 32.600 -0.356 0.000 1.351 242 M HN 0.310 nan 8.290 nan 0.000 0.404 243 D N -0.329 120.010 120.400 -0.102 0.000 2.263 243 D HA -0.111 4.529 4.640 0.001 0.000 0.208 243 D C 2.098 178.386 176.300 -0.021 0.000 0.971 243 D CA 1.873 55.835 54.000 -0.063 0.000 0.867 243 D CB -0.406 40.362 40.800 -0.053 0.000 0.929 243 D HN 0.502 nan 8.370 nan 0.000 0.492 244 T N -1.680 112.883 114.554 0.015 0.000 3.055 244 T HA -0.017 4.334 4.350 0.001 0.000 0.265 244 T C 1.592 176.331 174.700 0.065 0.000 1.111 244 T CA 0.152 62.278 62.100 0.044 0.000 1.118 244 T CB -0.095 68.814 68.868 0.069 0.000 0.909 244 T HN 0.257 nan 8.240 nan 0.000 0.501 245 L N -0.926 120.343 121.223 0.076 0.000 4.696 245 L HA -0.123 4.218 4.340 0.001 0.000 0.425 245 L C -0.251 176.763 176.870 0.240 0.000 1.115 245 L CA 0.205 55.120 54.840 0.125 0.000 0.996 245 L CB -1.912 40.185 42.059 0.064 0.000 2.077 245 L HN 0.454 nan 8.230 nan 0.000 0.792 246 I N 1.011 121.735 120.570 0.258 0.000 2.330 246 I HA 0.317 4.488 4.170 0.001 0.000 0.286 246 I C -1.920 174.268 176.117 0.117 0.000 1.025 246 I CA -1.764 59.633 61.300 0.162 0.000 1.197 246 I CB 1.133 39.188 38.000 0.091 0.000 1.358 246 I HN -0.245 nan 8.210 nan 0.000 0.467 247 P HA 0.060 nan 4.420 nan 0.000 0.271 247 P C 0.679 177.804 177.300 -0.292 0.000 1.216 247 P CA -0.132 62.616 63.100 -0.588 0.000 0.776 247 P CB 0.870 32.278 31.700 -0.486 0.000 0.881 248 S N 1.555 117.097 115.700 -0.263 0.000 2.406 248 S HA -0.063 4.408 4.470 0.001 0.000 0.228 248 S C 0.239 174.504 174.600 -0.558 0.000 1.020 248 S CA 0.891 58.960 58.200 -0.219 0.000 0.965 248 S CB -0.737 62.458 63.200 -0.009 0.000 0.798 248 S HN 0.565 nan 8.310 nan 0.000 0.488 249 H N -0.724 118.235 119.070 -0.184 0.000 2.930 249 H HA 0.688 5.245 4.556 0.001 0.000 0.371 249 H C -1.327 173.902 175.328 -0.165 0.000 1.169 249 H CA -0.731 55.227 56.048 -0.149 0.000 1.157 249 H CB 1.596 31.277 29.762 -0.135 0.000 1.789 249 H HN 0.117 nan 8.280 nan 0.000 0.547 250 I N 3.026 123.563 120.570 -0.055 0.000 2.497 250 I HA 0.387 4.558 4.170 0.001 0.000 0.284 250 I C -0.826 175.186 176.117 -0.176 0.000 1.060 250 I CA -0.934 60.285 61.300 -0.134 0.000 1.071 250 I CB 1.454 39.356 38.000 -0.164 0.000 1.216 250 I HN 0.352 nan 8.210 nan 0.000 0.442 251 V N 1.993 121.831 119.914 -0.127 0.000 3.001 251 V HA 0.655 4.775 4.120 0.001 0.000 0.314 251 V C -1.139 174.902 176.094 -0.089 0.000 1.099 251 V CA -0.698 61.504 62.300 -0.163 0.000 0.989 251 V CB 2.400 34.200 31.823 -0.037 0.000 1.040 251 V HN 0.333 nan 8.190 nan 0.000 0.434 252 F N 1.742 121.650 119.950 -0.069 0.000 2.421 252 F HA 0.572 5.100 4.527 0.001 0.000 0.337 252 F C 1.270 176.988 175.800 -0.136 0.000 1.105 252 F CA -0.679 57.246 58.000 -0.126 0.000 1.049 252 F CB 0.626 39.549 39.000 -0.128 0.000 1.139 252 F HN 0.940 nan 8.300 nan 0.000 0.479 253 N N 1.518 120.231 118.700 0.022 0.000 2.725 253 N HA -0.241 4.500 4.740 0.001 0.000 0.249 253 N C 1.015 176.508 175.510 -0.028 0.000 1.103 253 N CA 0.669 53.685 53.050 -0.056 0.000 0.707 253 N CB -0.681 37.764 38.487 -0.070 0.000 1.043 253 N HN 1.168 nan 8.380 nan 0.000 0.553 254 G N -2.068 106.728 108.800 -0.007 0.000 2.176 254 G HA2 -0.027 3.934 3.960 0.001 0.000 0.253 254 G HA3 -0.027 3.934 3.960 0.001 0.000 0.253 254 G C -0.036 174.812 174.900 -0.086 0.000 0.979 254 G CA 0.694 45.776 45.100 -0.030 0.000 0.641 254 G HN 1.330 nan 8.290 nan 0.000 0.530 255 A N -1.385 121.388 122.820 -0.078 0.000 2.605 255 A HA 0.758 5.079 4.320 0.001 0.000 0.294 255 A C -0.222 177.299 177.584 -0.106 0.000 1.062 255 A CA 0.091 52.053 52.037 -0.124 0.000 0.682 255 A CB 1.111 20.032 19.000 -0.130 0.000 1.278 255 A HN 1.426 nan 8.150 nan 0.000 0.410 256 V N 1.547 121.386 119.914 -0.125 0.000 2.599 256 V HA 0.393 4.514 4.120 0.001 0.000 0.300 256 V C 1.703 177.738 176.094 -0.098 0.000 1.034 256 V CA 2.026 64.263 62.300 -0.106 0.000 1.115 256 V CB 0.507 32.281 31.823 -0.082 0.000 0.934 256 V HN 2.452 nan 8.190 nan 0.000 0.485 257 G N 4.004 112.743 108.800 -0.101 0.000 2.175 257 G HA2 -0.282 3.678 3.960 0.001 0.000 0.265 257 G HA3 -0.282 3.678 3.960 0.001 0.000 0.265 257 G C 1.049 175.904 174.900 -0.075 0.000 0.979 257 G CA 0.657 45.698 45.100 -0.098 0.000 0.663 257 G HN 1.393 nan 8.290 nan 0.000 0.533 258 A N -0.460 122.325 122.820 -0.058 0.000 1.948 258 A HA 0.193 4.514 4.320 0.001 0.000 0.220 258 A C 2.032 179.594 177.584 -0.036 0.000 1.177 258 A CA 1.742 53.755 52.037 -0.039 0.000 0.636 258 A CB -0.187 18.795 19.000 -0.030 0.000 0.815 258 A HN 0.974 nan 8.150 nan 0.000 0.449 259 L N 0.364 121.565 121.223 -0.037 0.000 2.928 259 L HA 0.178 4.519 4.340 0.001 0.000 0.246 259 L C 0.575 177.394 176.870 -0.084 0.000 1.239 259 L CA 0.103 54.908 54.840 -0.057 0.000 1.035 259 L CB -0.252 41.775 42.059 -0.055 0.000 1.360 259 L HN 0.490 nan 8.230 nan 0.000 0.529 260 T N -4.132 110.350 114.554 -0.118 0.000 2.910 260 T HA 0.791 5.142 4.350 0.001 0.000 0.287 260 T C 0.737 175.414 174.700 -0.037 0.000 1.050 260 T CA 0.071 62.065 62.100 -0.176 0.000 1.011 260 T CB 2.540 71.145 68.868 -0.439 0.000 1.195 260 T HN 0.252 nan 8.240 nan 0.000 0.540 261 G N 1.093 109.916 108.800 0.040 0.000 2.591 261 G HA2 -0.295 3.666 3.960 0.001 0.000 0.298 261 G HA3 -0.295 3.666 3.960 0.001 0.000 0.298 261 G C 0.791 175.720 174.900 0.048 0.000 1.195 261 G CA 0.536 45.666 45.100 0.051 0.000 0.989 261 G HN 0.832 nan 8.290 nan 0.000 0.551 262 E N 1.378 121.599 120.200 0.034 0.000 2.265 262 E HA -0.070 4.281 4.350 0.001 0.000 0.196 262 E C 2.512 179.139 176.600 0.044 0.000 0.996 262 E CA 1.336 57.759 56.400 0.039 0.000 0.832 262 E CB -0.577 29.142 29.700 0.031 0.000 0.756 262 E HN 0.719 nan 8.360 nan 0.000 0.491 263 G N 0.875 109.692 108.800 0.028 0.000 2.985 263 G HA2 0.185 4.146 3.960 0.001 0.000 0.209 263 G HA3 0.185 4.146 3.960 0.001 0.000 0.209 263 G C 0.657 175.556 174.900 -0.003 0.000 1.165 263 G CA 0.309 45.422 45.100 0.021 0.000 0.776 263 G HN 0.251 nan 8.290 nan 0.000 0.541 264 A N 0.416 123.248 122.820 0.019 0.000 2.561 264 A HA 0.425 4.746 4.320 0.001 0.000 0.234 264 A C 0.610 178.174 177.584 -0.033 0.000 1.055 264 A CA -0.107 51.943 52.037 0.023 0.000 0.756 264 A CB 0.183 19.242 19.000 0.098 0.000 0.986 264 A HN 0.309 nan 8.150 nan 0.000 0.505 265 L N 1.693 122.840 121.223 -0.127 0.000 2.467 265 L HA 0.242 4.583 4.340 0.001 0.000 0.270 265 L C 0.634 177.456 176.870 -0.081 0.000 1.205 265 L CA 0.347 55.005 54.840 -0.303 0.000 0.828 265 L CB 0.285 42.014 42.059 -0.550 0.000 1.101 265 L HN 0.692 nan 8.230 nan 0.000 0.479 266 K N 1.334 121.745 120.400 0.019 0.000 2.371 266 K HA 0.838 5.159 4.320 0.001 0.000 0.251 266 K C -1.026 175.634 176.600 0.100 0.000 0.934 266 K CA -0.593 55.742 56.287 0.079 0.000 0.798 266 K CB 2.467 35.038 32.500 0.120 0.000 1.204 266 K HN 0.721 nan 8.250 nan 0.000 0.427 267 A N 2.160 124.959 122.820 -0.036 0.000 2.568 267 A HA 0.656 4.977 4.320 0.001 0.000 0.291 267 A C -1.642 175.881 177.584 -0.103 0.000 1.159 267 A CA -0.864 51.118 52.037 -0.091 0.000 0.679 267 A CB 1.440 20.270 19.000 -0.283 0.000 1.285 267 A HN 0.604 nan 8.150 nan 0.000 0.428 268 K N 0.097 120.464 120.400 -0.056 0.000 2.375 268 K HA 0.597 4.917 4.320 0.001 0.000 0.249 268 K C -0.956 175.666 176.600 0.038 0.000 0.942 268 K CA -0.880 55.406 56.287 -0.002 0.000 0.806 268 K CB 2.355 34.872 32.500 0.029 0.000 1.227 268 K HN 0.428 nan 8.250 nan 0.000 0.430 269 V N 2.063 122.022 119.914 0.075 0.000 2.644 269 V HA 0.006 4.127 4.120 0.001 0.000 0.305 269 V C 1.404 177.552 176.094 0.090 0.000 1.053 269 V CA 2.135 64.507 62.300 0.121 0.000 1.186 269 V CB 0.286 32.177 31.823 0.113 0.000 0.895 269 V HN 1.168 nan 8.190 nan 0.000 0.490 270 G N 3.917 112.771 108.800 0.090 0.000 2.258 270 G HA2 -0.195 3.766 3.960 0.001 0.000 0.233 270 G HA3 -0.195 3.766 3.960 0.001 0.000 0.233 270 G C -0.031 174.901 174.900 0.055 0.000 1.006 270 G CA 0.036 45.164 45.100 0.047 0.000 0.620 270 G HN 0.683 nan 8.290 nan 0.000 0.511 271 D N 1.792 122.255 120.400 0.106 0.000 2.425 271 D HA 0.301 4.942 4.640 0.001 0.000 0.247 271 D C 0.286 176.663 176.300 0.128 0.000 1.147 271 D CA 0.109 54.177 54.000 0.114 0.000 0.879 271 D CB 0.370 41.253 40.800 0.138 0.000 1.179 271 D HN 0.243 nan 8.370 nan 0.000 0.456 272 N N 1.604 120.347 118.700 0.072 0.000 2.420 272 N HA 0.183 4.924 4.740 0.001 0.000 0.249 272 N C -0.892 174.667 175.510 0.080 0.000 1.033 272 N CA -0.256 52.830 53.050 0.060 0.000 0.944 272 N CB 1.396 39.916 38.487 0.055 0.000 1.113 272 N HN 0.071 nan 8.380 nan 0.000 0.502 273 V N 3.321 123.273 119.914 0.064 0.000 2.417 273 V HA 0.289 4.410 4.120 0.001 0.000 0.291 273 V C 0.095 176.053 176.094 -0.227 0.000 1.024 273 V CA -0.892 61.336 62.300 -0.120 0.000 0.861 273 V CB 1.840 33.596 31.823 -0.112 0.000 0.985 273 V HN 0.423 nan 8.190 nan 0.000 0.436 274 L N 5.907 126.920 121.223 -0.349 0.000 2.265 274 L HA 0.534 4.875 4.340 0.001 0.000 0.288 274 L C -0.785 175.848 176.870 -0.395 0.000 1.058 274 L CA 0.377 55.033 54.840 -0.305 0.000 0.809 274 L CB 0.332 42.059 42.059 -0.554 0.000 1.179 274 L HN 0.473 nan 8.230 nan 0.000 0.429 275 F N 5.334 125.320 119.950 0.060 0.000 2.334 275 F HA 0.366 4.894 4.527 0.001 0.000 0.367 275 F C 0.115 175.996 175.800 0.134 0.000 1.115 275 F CA -0.650 57.394 58.000 0.072 0.000 1.116 275 F CB 1.046 40.129 39.000 0.139 0.000 1.230 275 F HN 0.087 nan 8.300 nan 0.000 0.484 276 V N 3.609 123.643 119.914 0.201 0.000 2.406 276 V HA 0.165 4.285 4.120 0.001 0.000 0.272 276 V C -0.487 175.798 176.094 0.319 0.000 1.043 276 V CA -0.512 61.913 62.300 0.208 0.000 0.915 276 V CB 0.853 32.706 31.823 0.050 0.000 0.988 276 V HN 0.679 nan 8.190 nan 0.000 0.466 277 H N 3.424 122.640 119.070 0.243 0.000 2.727 277 H HA 0.570 5.127 4.556 0.001 0.000 0.330 277 H C 0.016 175.454 175.328 0.184 0.000 0.986 277 H CA -0.339 55.843 56.048 0.223 0.000 1.251 277 H CB 1.199 31.136 29.762 0.291 0.000 1.493 277 H HN 0.747 nan 8.280 nan 0.000 0.515 278 S N 4.542 120.461 115.700 0.365 0.000 2.549 278 S HA 0.393 4.864 4.470 0.001 0.000 0.297 278 S C -0.552 174.199 174.600 0.251 0.000 1.115 278 S CA -0.949 57.415 58.200 0.272 0.000 1.059 278 S CB 2.193 65.534 63.200 0.235 0.000 1.046 278 S HN 0.667 nan 8.310 nan 0.000 0.506 279 Q N 1.572 121.461 119.800 0.147 0.000 2.483 279 Q HA 0.344 4.685 4.340 0.001 0.000 0.245 279 Q C -2.496 173.520 176.000 0.027 0.000 0.902 279 Q CA -1.751 54.104 55.803 0.088 0.000 0.767 279 Q CB 2.381 31.162 28.738 0.073 0.000 1.341 279 Q HN 0.565 nan 8.270 nan 0.000 0.453 280 P HA 0.048 nan 4.420 nan 0.000 0.236 280 P C 0.420 177.684 177.300 -0.059 0.000 1.177 280 P CA 0.785 63.861 63.100 -0.041 0.000 0.773 280 P CB 0.734 32.396 31.700 -0.063 0.000 0.878 281 N N -1.209 117.477 118.700 -0.024 0.000 2.149 281 N HA 0.103 4.844 4.740 0.001 0.000 0.229 281 N C 0.192 175.710 175.510 0.014 0.000 1.284 281 N CA -0.129 52.915 53.050 -0.010 0.000 0.864 281 N CB 1.140 39.636 38.487 0.014 0.000 1.169 281 N HN -0.156 nan 8.380 nan 0.000 0.478 282 R N 0.077 120.581 120.500 0.007 0.000 2.680 282 R HA 0.257 4.598 4.340 0.001 0.000 0.269 282 R C -1.517 174.759 176.300 -0.041 0.000 1.026 282 R CA -0.632 55.474 56.100 0.010 0.000 0.889 282 R CB 0.962 31.287 30.300 0.041 0.000 1.241 282 R HN 0.012 nan 8.270 nan 0.000 0.463 283 D N 0.883 121.249 120.400 -0.057 0.000 2.382 283 D HA 0.145 4.785 4.640 0.001 0.000 0.240 283 D C -0.430 175.765 176.300 -0.175 0.000 1.146 283 D CA 0.504 54.382 54.000 -0.203 0.000 0.897 283 D CB 1.553 42.294 40.800 -0.099 0.000 1.197 283 D HN 0.327 nan 8.370 nan 0.000 0.432 284 S N -0.400 115.099 115.700 -0.334 0.000 2.618 284 S HA 0.605 5.076 4.470 0.001 0.000 0.277 284 S C -1.366 173.094 174.600 -0.233 0.000 1.138 284 S CA -1.001 57.080 58.200 -0.198 0.000 0.844 284 S CB 1.241 64.359 63.200 -0.137 0.000 1.127 284 S HN 0.496 nan 8.310 nan 0.000 0.474 285 R N 1.592 122.015 120.500 -0.129 0.000 2.639 285 R HA 0.397 4.738 4.340 0.001 0.000 0.273 285 R C -3.222 172.878 176.300 -0.333 0.000 1.732 285 R CA -1.753 54.286 56.100 -0.101 0.000 1.586 285 R CB 0.610 30.950 30.300 0.067 0.000 1.263 285 R HN 0.293 nan 8.270 nan 0.000 0.615 286 P HA 0.059 nan 4.420 nan 0.000 0.271 286 P C -1.008 175.524 177.300 -1.280 0.000 1.218 286 P CA 0.112 62.617 63.100 -0.992 0.000 0.780 286 P CB 0.548 31.572 31.700 -1.127 0.000 0.901 287 H N 1.228 119.630 119.070 -1.113 0.000 3.029 287 H HA 0.524 5.081 4.556 0.001 0.000 0.358 287 H C -1.742 173.208 175.328 -0.629 0.000 1.129 287 H CA -0.923 54.638 56.048 -0.812 0.000 1.230 287 H CB 0.959 30.545 29.762 -0.293 0.000 1.827 287 H HN 0.197 nan 8.280 nan 0.000 0.530 288 L N 6.694 127.410 121.223 -0.845 0.000 2.272 288 L HA 0.408 4.749 4.340 0.001 0.000 0.284 288 L C -0.870 175.763 176.870 -0.394 0.000 1.045 288 L CA -0.225 54.364 54.840 -0.418 0.000 0.842 288 L CB -0.008 41.858 42.059 -0.323 0.000 1.224 288 L HN 0.625 nan 8.230 nan 0.000 0.430 289 I N 6.470 127.078 120.570 0.063 0.000 2.662 289 I HA 0.178 4.349 4.170 0.001 0.000 0.285 289 I C 1.460 177.664 176.117 0.144 0.000 1.161 289 I CA 1.011 62.439 61.300 0.213 0.000 1.415 289 I CB -0.112 37.995 38.000 0.179 0.000 1.385 289 I HN 0.933 nan 8.210 nan 0.000 0.552 290 G N 4.087 112.933 108.800 0.075 0.000 2.175 290 G HA2 -0.158 3.803 3.960 0.001 0.000 0.244 290 G HA3 -0.158 3.803 3.960 0.001 0.000 0.244 290 G C 0.292 175.286 174.900 0.157 0.000 0.982 290 G CA -0.185 44.950 45.100 0.058 0.000 0.641 290 G HN 1.017 nan 8.290 nan 0.000 0.527 291 G N -1.454 107.285 108.800 -0.101 0.000 3.222 291 G HA2 0.776 4.737 3.960 0.001 0.000 0.263 291 G HA3 0.776 4.737 3.960 0.001 0.000 0.263 291 G C -0.942 173.333 174.900 -1.042 0.000 1.312 291 G CA -0.261 44.542 45.100 -0.495 0.000 0.934 291 G HN 0.569 nan 8.290 nan 0.000 0.577 292 H N -2.413 116.144 119.070 -0.855 0.000 2.966 292 H HA 0.576 5.133 4.556 0.001 0.000 0.330 292 H C 0.090 175.228 175.328 -0.317 0.000 1.292 292 H CA -0.113 55.734 56.048 -0.335 0.000 1.127 292 H CB 1.692 31.414 29.762 -0.065 0.000 1.863 292 H HN 0.783 nan 8.280 nan 0.000 0.543 293 G N 0.201 108.995 108.800 -0.010 0.000 2.404 293 G HA2 0.139 4.100 3.960 0.001 0.000 0.316 293 G HA3 0.139 4.100 3.960 0.001 0.000 0.316 293 G C -0.205 174.640 174.900 -0.092 0.000 1.074 293 G CA -0.356 44.572 45.100 -0.288 0.000 0.989 293 G HN 0.572 nan 8.290 nan 0.000 0.430 294 D N 1.572 122.005 120.400 0.055 0.000 2.097 294 D HA -0.043 4.597 4.640 0.001 0.000 0.195 294 D C 0.976 177.199 176.300 -0.129 0.000 0.989 294 D CA 1.232 55.242 54.000 0.016 0.000 0.827 294 D CB 0.232 41.064 40.800 0.054 0.000 0.966 294 D HN 0.280 nan 8.370 nan 0.000 0.456 295 L N 0.460 121.569 121.223 -0.189 0.000 2.409 295 L HA 0.439 4.780 4.340 0.001 0.000 0.272 295 L C -1.102 175.465 176.870 -0.506 0.000 0.980 295 L CA -0.689 53.916 54.840 -0.392 0.000 0.826 295 L CB 3.078 44.894 42.059 -0.405 0.000 1.268 295 L HN -0.347 nan 8.230 nan 0.000 0.407 296 V N 1.495 121.035 119.914 -0.622 0.000 2.577 296 V HA 0.374 4.495 4.120 0.001 0.000 0.303 296 V C -0.946 174.886 176.094 -0.437 0.000 1.042 296 V CA -0.482 61.507 62.300 -0.518 0.000 0.872 296 V CB 2.373 33.827 31.823 -0.615 0.000 0.998 296 V HN 0.663 nan 8.190 nan 0.000 0.423 297 W N 4.468 125.720 121.300 -0.081 0.000 2.296 297 W HA 0.299 4.960 4.660 0.001 0.000 0.333 297 W C 1.255 177.750 176.519 -0.040 0.000 0.931 297 W CA -0.391 56.938 57.345 -0.027 0.000 1.538 297 W CB 0.925 30.399 29.460 0.023 0.000 1.417 297 W HN 0.954 nan 8.180 nan 0.000 0.380 298 E N -0.205 120.073 120.200 0.130 0.000 2.150 298 E HA -0.177 4.174 4.350 0.001 0.000 0.193 298 E C 1.590 178.271 176.600 0.136 0.000 0.985 298 E CA 1.812 58.317 56.400 0.175 0.000 0.814 298 E CB -0.213 29.634 29.700 0.245 0.000 0.752 298 E HN 0.179 nan 8.360 nan 0.000 0.466 299 T N -2.983 111.634 114.554 0.105 0.000 3.113 299 T HA 0.274 4.625 4.350 0.001 0.000 0.256 299 T C 1.563 176.225 174.700 -0.063 0.000 1.131 299 T CA 0.290 62.414 62.100 0.040 0.000 1.074 299 T CB 0.220 69.116 68.868 0.048 0.000 0.944 299 T HN 0.471 nan 8.240 nan 0.000 0.516 300 G N 1.536 110.304 108.800 -0.053 0.000 2.136 300 G HA2 -0.203 3.757 3.960 0.001 0.000 0.242 300 G HA3 -0.203 3.757 3.960 0.001 0.000 0.242 300 G C -0.185 174.304 174.900 -0.686 0.000 0.989 300 G CA -0.161 44.764 45.100 -0.293 0.000 0.682 300 G HN 0.551 nan 8.290 nan 0.000 0.522 301 K N 0.090 120.220 120.400 -0.450 0.000 2.425 301 K HA 0.558 4.879 4.320 0.001 0.000 0.259 301 K C 0.499 176.904 176.600 -0.325 0.000 0.978 301 K CA -1.254 54.728 56.287 -0.508 0.000 0.883 301 K CB 0.793 33.155 32.500 -0.231 0.000 1.110 301 K HN -0.014 nan 8.250 nan 0.000 0.436 302 F N 0.898 120.612 119.950 -0.393 0.000 2.451 302 F HA -0.074 4.454 4.527 0.002 0.000 0.299 302 F C 1.841 177.514 175.800 -0.211 0.000 1.101 302 F CA 0.924 58.558 58.000 -0.611 0.000 1.436 302 F CB -0.240 38.327 39.000 -0.722 0.000 1.074 302 F HN 0.552 nan 8.300 nan 0.000 0.553 303 H N -0.741 118.445 119.070 0.193 0.000 2.548 303 H HA 0.106 4.662 4.556 0.001 0.000 0.268 303 H C 0.403 175.863 175.328 0.219 0.000 0.975 303 H CA 0.180 56.345 56.048 0.194 0.000 1.195 303 H CB -0.344 29.498 29.762 0.134 0.000 1.397 303 H HN 0.101 nan 8.280 nan 0.000 0.572 304 N N 1.116 120.024 118.700 0.346 0.000 2.530 304 N HA 0.189 4.930 4.740 0.001 0.000 0.273 304 N C 0.108 175.831 175.510 0.355 0.000 1.173 304 N CA -0.061 53.169 53.050 0.300 0.000 0.967 304 N CB 1.228 39.865 38.487 0.249 0.000 1.109 304 N HN 0.137 nan 8.380 nan 0.000 0.453 305 A N 3.135 126.080 122.820 0.209 0.000 2.477 305 A HA 0.287 4.608 4.320 0.001 0.000 0.246 305 A C -1.867 175.682 177.584 -0.058 0.000 1.078 305 A CA -0.820 51.300 52.037 0.138 0.000 0.770 305 A CB -0.311 18.757 19.000 0.113 0.000 1.011 305 A HN 0.460 nan 8.150 nan 0.000 0.494 306 P HA 0.246 nan 4.420 nan 0.000 0.276 306 P C -0.375 176.671 177.300 -0.423 0.000 1.244 306 P CA -0.302 62.349 63.100 -0.749 0.000 0.801 306 P CB 0.826 31.652 31.700 -1.455 0.000 1.006 307 E N 1.048 121.025 120.200 -0.370 0.000 2.314 307 E HA 0.348 4.698 4.350 0.001 0.000 0.262 307 E C -0.249 176.152 176.600 -0.332 0.000 1.093 307 E CA -0.459 55.771 56.400 -0.283 0.000 0.908 307 E CB 0.751 30.347 29.700 -0.173 0.000 1.091 307 E HN 0.301 nan 8.360 nan 0.000 0.425 308 R N 0.725 121.056 120.500 -0.281 0.000 2.803 308 R HA 0.228 4.569 4.340 0.001 0.000 0.276 308 R C -1.045 175.162 176.300 -0.154 0.000 0.978 308 R CA -0.517 55.431 56.100 -0.254 0.000 0.939 308 R CB 0.962 31.076 30.300 -0.310 0.000 1.179 308 R HN 0.437 nan 8.270 nan 0.000 0.472 309 D N 0.495 120.828 120.400 -0.111 0.000 2.981 309 D HA -0.173 4.468 4.640 0.001 0.000 0.223 309 D C -0.651 175.670 176.300 0.036 0.000 1.151 309 D CA 0.770 54.732 54.000 -0.063 0.000 0.827 309 D CB -1.011 39.726 40.800 -0.104 0.000 1.101 309 D HN 0.308 nan 8.370 nan 0.000 0.426 310 L N 0.963 122.217 121.223 0.051 0.000 2.426 310 L HA 0.091 4.432 4.340 0.001 0.000 0.271 310 L C 2.237 179.285 176.870 0.297 0.000 1.169 310 L CA 0.045 54.979 54.840 0.157 0.000 0.836 310 L CB 0.639 42.800 42.059 0.169 0.000 1.112 310 L HN 0.106 nan 8.230 nan 0.000 0.465 311 E N 0.741 121.102 120.200 0.268 0.000 2.060 311 E HA 0.001 4.352 4.350 0.001 0.000 0.189 311 E C -0.171 176.590 176.600 0.269 0.000 0.974 311 E CA 0.598 57.141 56.400 0.238 0.000 0.808 311 E CB 0.249 30.065 29.700 0.194 0.000 0.768 311 E HN 0.590 nan 8.360 nan 0.000 0.453 312 T N 0.631 115.326 114.554 0.236 0.000 2.952 312 T HA 0.439 4.790 4.350 0.001 0.000 0.305 312 T C -1.488 173.339 174.700 0.212 0.000 1.064 312 T CA -0.864 61.258 62.100 0.036 0.000 1.008 312 T CB 1.153 69.979 68.868 -0.070 0.000 1.078 312 T HN 0.404 nan 8.240 nan 0.000 0.459 313 W N 1.610 122.923 121.300 0.022 0.000 3.307 313 W HA 0.891 5.552 4.660 0.001 0.000 0.325 313 W C -1.636 174.966 176.519 0.138 0.000 1.255 313 W CA -1.380 56.001 57.345 0.060 0.000 1.006 313 W CB 0.688 30.171 29.460 0.038 0.000 1.608 313 W HN 0.488 nan 8.180 nan 0.000 0.620 314 F N 2.435 122.492 119.950 0.179 0.000 2.562 314 F HA 0.498 5.025 4.527 0.001 0.000 0.319 314 F C -1.158 174.681 175.800 0.065 0.000 1.154 314 F CA -1.941 56.081 58.000 0.037 0.000 0.931 314 F CB 0.941 39.964 39.000 0.037 0.000 1.198 314 F HN 0.129 nan 8.300 nan 0.000 0.444 315 I N 6.133 126.411 120.570 -0.486 0.000 2.307 315 I HA 0.345 4.515 4.170 0.001 0.000 0.289 315 I C 0.218 175.929 176.117 -0.677 0.000 1.021 315 I CA -0.579 60.481 61.300 -0.401 0.000 1.224 315 I CB 1.079 38.904 38.000 -0.292 0.000 1.376 315 I HN 0.525 nan 8.210 nan 0.000 0.470 316 R N 3.521 123.758 120.500 -0.438 0.000 2.489 316 R HA 0.295 4.636 4.340 0.001 0.000 0.287 316 R C 0.851 177.051 176.300 -0.167 0.000 1.053 316 R CA -0.175 55.739 56.100 -0.310 0.000 1.036 316 R CB 0.364 30.636 30.300 -0.047 0.000 0.966 316 R HN 0.824 nan 8.270 nan 0.000 0.432 317 G N 0.956 109.678 108.800 -0.129 0.000 2.178 317 G HA2 0.275 4.235 3.960 0.001 0.000 0.244 317 G HA3 0.275 4.235 3.960 0.001 0.000 0.244 317 G C 0.890 175.796 174.900 0.010 0.000 1.213 317 G CA 0.286 45.360 45.100 -0.043 0.000 0.912 317 G HN 0.836 nan 8.290 nan 0.000 0.474 318 G N 0.441 109.262 108.800 0.036 0.000 2.132 318 G HA2 0.093 4.054 3.960 0.001 0.000 0.228 318 G HA3 0.093 4.054 3.960 0.001 0.000 0.228 318 G C 0.397 175.417 174.900 0.201 0.000 1.000 318 G CA 0.774 45.955 45.100 0.135 0.000 0.693 318 G HN 2.186 nan 8.290 nan 0.000 0.515 319 S N -1.561 114.196 115.700 0.095 0.000 2.671 319 S HA 0.962 5.432 4.470 0.001 0.000 0.277 319 S C -0.413 174.207 174.600 0.033 0.000 1.165 319 S CA 0.218 58.466 58.200 0.079 0.000 0.822 319 S CB 2.142 65.363 63.200 0.034 0.000 1.150 319 S HN 1.984 nan 8.310 nan 0.000 0.479 320 A N 0.116 122.927 122.820 -0.014 0.000 2.355 320 A HA 0.928 5.249 4.320 0.001 0.000 0.317 320 A C 0.211 177.776 177.584 -0.032 0.000 1.094 320 A CA -0.367 51.672 52.037 0.002 0.000 0.764 320 A CB 1.090 20.064 19.000 -0.045 0.000 1.230 320 A HN 1.551 nan 8.150 nan 0.000 0.448 321 G N -0.398 108.450 108.800 0.080 0.000 2.735 321 G HA2 0.858 4.818 3.960 0.001 0.000 0.301 321 G HA3 0.858 4.818 3.960 0.001 0.000 0.301 321 G C -0.584 174.435 174.900 0.197 0.000 1.279 321 G CA -0.196 44.972 45.100 0.113 0.000 1.019 321 G HN 1.828 nan 8.290 nan 0.000 0.497 322 A N -1.395 121.575 122.820 0.251 0.000 2.520 322 A HA 0.904 5.225 4.320 0.001 0.000 0.298 322 A C -0.645 177.128 177.584 0.314 0.000 1.051 322 A CA -0.008 52.220 52.037 0.317 0.000 0.690 322 A CB 1.609 20.805 19.000 0.326 0.000 1.281 322 A HN 2.171 nan 8.150 nan 0.000 0.402 323 A N 1.103 124.073 122.820 0.251 0.000 2.398 323 A HA 0.710 5.031 4.320 0.001 0.000 0.301 323 A C -1.469 176.239 177.584 0.206 0.000 1.041 323 A CA -0.404 51.635 52.037 0.004 0.000 0.711 323 A CB 1.199 19.921 19.000 -0.464 0.000 1.240 323 A HN 1.654 nan 8.150 nan 0.000 0.420 324 L N 2.194 123.506 121.223 0.149 0.000 2.307 324 L HA 0.764 5.105 4.340 0.001 0.000 0.284 324 L C -1.302 175.685 176.870 0.194 0.000 1.023 324 L CA -0.356 54.596 54.840 0.188 0.000 0.810 324 L CB 1.239 43.415 42.059 0.197 0.000 1.231 324 L HN 0.672 nan 8.230 nan 0.000 0.423 325 Y N 4.076 124.405 120.300 0.049 0.000 2.457 325 Y HA 0.429 4.980 4.550 0.001 0.000 0.343 325 Y C -0.916 174.916 175.900 -0.114 0.000 0.994 325 Y CA -1.178 56.881 58.100 -0.067 0.000 1.031 325 Y CB 1.439 39.813 38.460 -0.144 0.000 1.246 325 Y HN 0.645 nan 8.280 nan 0.000 0.449 326 K N 6.114 126.105 120.400 -0.683 0.000 2.253 326 K HA 0.355 4.675 4.320 0.001 0.000 0.277 326 K C -1.365 174.656 176.600 -0.965 0.000 1.053 326 K CA -0.391 55.561 56.287 -0.558 0.000 0.892 326 K CB 0.307 32.628 32.500 -0.298 0.000 1.102 326 K HN 0.572 nan 8.250 nan 0.000 0.469 327 F N 4.575 124.272 119.950 -0.423 0.000 2.529 327 F HA 0.043 4.571 4.527 0.001 0.000 0.365 327 F C 1.163 176.884 175.800 -0.133 0.000 1.102 327 F CA 0.135 57.992 58.000 -0.239 0.000 1.271 327 F CB 0.601 39.572 39.000 -0.048 0.000 1.120 327 F HN 0.479 nan 8.300 nan 0.000 0.579 328 L N 1.125 122.431 121.223 0.138 0.000 2.717 328 L HA 0.199 4.540 4.340 0.001 0.000 0.239 328 L C 0.136 177.069 176.870 0.105 0.000 1.086 328 L CA 0.148 55.030 54.840 0.069 0.000 0.897 328 L CB 0.089 42.158 42.059 0.017 0.000 1.214 328 L HN 0.460 nan 8.230 nan 0.000 0.508 329 Q N 1.155 121.109 119.800 0.258 0.000 2.365 329 Q HA 0.444 4.785 4.340 0.001 0.000 0.269 329 Q C -2.482 173.774 176.000 0.425 0.000 1.061 329 Q CA -1.800 54.123 55.803 0.200 0.000 0.816 329 Q CB 2.805 31.572 28.738 0.047 0.000 1.325 329 Q HN -0.125 nan 8.270 nan 0.000 0.446 330 P HA 0.516 nan 4.420 nan 0.000 0.276 330 P C 0.001 177.545 177.300 0.407 0.000 1.261 330 P CA 0.253 63.579 63.100 0.376 0.000 0.800 330 P CB 1.140 33.017 31.700 0.296 0.000 1.066 331 G N -1.212 107.769 108.800 0.301 0.000 2.331 331 G HA2 0.017 3.977 3.960 0.001 0.000 0.479 331 G HA3 0.017 3.977 3.960 0.001 0.000 0.479 331 G C -1.403 173.604 174.900 0.179 0.000 1.262 331 G CA -0.588 44.620 45.100 0.180 0.000 1.029 331 G HN 0.437 nan 8.290 nan 0.000 0.487 332 V N 0.786 120.729 119.914 0.048 0.000 2.546 332 V HA 0.646 4.767 4.120 0.001 0.000 0.284 332 V C -0.362 175.722 176.094 -0.017 0.000 1.050 332 V CA -0.145 62.191 62.300 0.060 0.000 0.981 332 V CB 0.853 32.646 31.823 -0.050 0.000 0.990 332 V HN 0.615 nan 8.190 nan 0.000 0.474 333 Y N 1.668 122.025 120.300 0.095 0.000 2.562 333 Y HA 0.780 5.331 4.550 0.001 0.000 0.343 333 Y C 0.293 176.266 175.900 0.120 0.000 1.025 333 Y CA -0.900 57.286 58.100 0.144 0.000 1.082 333 Y CB 2.018 40.648 38.460 0.283 0.000 1.264 333 Y HN 0.693 nan 8.280 nan 0.000 0.478 334 A N 1.460 124.454 122.820 0.290 0.000 2.355 334 A HA 0.624 4.945 4.320 0.001 0.000 0.317 334 A C -2.221 175.535 177.584 0.288 0.000 1.094 334 A CA -0.661 51.564 52.037 0.314 0.000 0.764 334 A CB 0.617 19.760 19.000 0.239 0.000 1.230 334 A HN 0.731 nan 8.150 nan 0.000 0.448 335 Y N 2.868 123.256 120.300 0.145 0.000 2.334 335 Y HA 0.545 5.096 4.550 0.001 0.000 0.336 335 Y C -0.344 175.658 175.900 0.170 0.000 0.960 335 Y CA -0.472 57.636 58.100 0.014 0.000 1.164 335 Y CB 1.470 39.830 38.460 -0.168 0.000 1.155 335 Y HN 0.851 nan 8.280 nan 0.000 0.478 336 V N 3.134 122.988 119.914 -0.099 0.000 3.007 336 V HA 0.516 4.637 4.120 0.001 0.000 0.311 336 V C -0.979 175.093 176.094 -0.037 0.000 1.120 336 V CA -1.225 61.118 62.300 0.073 0.000 0.980 336 V CB 1.897 33.693 31.823 -0.044 0.000 1.033 336 V HN 0.829 nan 8.190 nan 0.000 0.429 337 N N 1.823 120.565 118.700 0.071 0.000 2.442 337 N HA 0.106 4.847 4.740 0.001 0.000 0.265 337 N C 0.421 175.878 175.510 -0.088 0.000 1.138 337 N CA 0.183 53.222 53.050 -0.018 0.000 0.956 337 N CB 0.351 38.837 38.487 -0.002 0.000 1.067 337 N HN 0.957 nan 8.380 nan 0.000 0.474 338 H N 3.075 122.052 119.070 -0.154 0.000 2.547 338 H HA 0.066 4.623 4.556 0.001 0.000 0.274 338 H C -0.362 174.886 175.328 -0.132 0.000 1.024 338 H CA 0.067 56.014 56.048 -0.168 0.000 1.155 338 H CB -0.179 29.445 29.762 -0.229 0.000 1.344 338 H HN 0.639 nan 8.280 nan 0.000 0.598 339 N N 0.922 119.622 118.700 0.000 0.000 2.402 339 N HA 0.008 4.749 4.740 0.001 0.000 0.259 339 N C 1.109 176.551 175.510 -0.113 0.000 1.167 339 N CA -0.254 52.774 53.050 -0.036 0.000 0.949 339 N CB 0.427 38.890 38.487 -0.039 0.000 1.212 339 N HN 0.226 nan 8.380 nan 0.000 0.493 340 L N 3.629 124.765 121.223 -0.146 0.000 2.275 340 L HA -0.124 4.217 4.340 0.001 0.000 0.215 340 L C 1.695 178.444 176.870 -0.200 0.000 1.119 340 L CA 0.697 55.412 54.840 -0.209 0.000 0.790 340 L CB -0.191 41.737 42.059 -0.218 0.000 0.919 340 L HN 0.722 nan 8.230 nan 0.000 0.443 341 I N -0.386 120.045 120.570 -0.232 0.000 2.252 341 I HA -0.232 3.938 4.170 0.001 0.000 0.245 341 I C 2.349 178.342 176.117 -0.207 0.000 1.102 341 I CA 1.222 62.309 61.300 -0.356 0.000 1.385 341 I CB -0.278 37.505 38.000 -0.362 0.000 1.064 341 I HN 0.241 nan 8.210 nan 0.000 0.414 342 E N 1.174 121.281 120.200 -0.155 0.000 2.110 342 E HA -0.197 4.154 4.350 0.001 0.000 0.193 342 E C 2.368 178.877 176.600 -0.152 0.000 0.988 342 E CA 1.263 57.584 56.400 -0.132 0.000 0.804 342 E CB -0.192 29.442 29.700 -0.110 0.000 0.745 342 E HN 0.526 nan 8.360 nan 0.000 0.458 343 A N 0.749 123.475 122.820 -0.157 0.000 1.898 343 A HA -0.111 4.210 4.320 0.001 0.000 0.216 343 A C 2.377 179.886 177.584 -0.123 0.000 1.181 343 A CA 1.293 53.230 52.037 -0.166 0.000 0.620 343 A CB -0.213 18.690 19.000 -0.161 0.000 0.819 343 A HN 0.121 nan 8.150 nan 0.000 0.442 344 V N -1.642 118.235 119.914 -0.063 0.000 2.690 344 V HA -0.036 4.085 4.120 0.001 0.000 0.240 344 V C 2.091 178.246 176.094 0.102 0.000 1.078 344 V CA 1.171 63.485 62.300 0.023 0.000 1.102 344 V CB -0.931 30.933 31.823 0.069 0.000 0.800 344 V HN 0.679 nan 8.190 nan 0.000 0.479 345 H N 0.059 119.075 119.070 -0.090 0.000 2.436 345 H HA 0.034 4.591 4.556 0.001 0.000 0.294 345 H C 1.793 177.057 175.328 -0.106 0.000 1.048 345 H CA 0.830 56.828 56.048 -0.083 0.000 1.353 345 H CB 0.435 30.151 29.762 -0.077 0.000 1.414 345 H HN 0.222 nan 8.280 nan 0.000 0.536 346 K N -0.496 119.904 120.400 -0.000 0.000 2.334 346 K HA 0.112 4.433 4.320 0.001 0.000 0.195 346 K C 1.347 177.893 176.600 -0.090 0.000 1.045 346 K CA 0.823 57.058 56.287 -0.086 0.000 1.004 346 K CB 1.314 33.744 32.500 -0.116 0.000 0.837 346 K HN 0.470 nan 8.250 nan 0.000 0.510 347 G N 0.557 109.283 108.800 -0.122 0.000 2.227 347 G HA2 -0.186 3.775 3.960 0.001 0.000 0.168 347 G HA3 -0.186 3.775 3.960 0.001 0.000 0.168 347 G C 0.305 174.993 174.900 -0.353 0.000 1.006 347 G CA -0.052 44.946 45.100 -0.169 0.000 0.684 347 G HN 0.309 nan 8.290 nan 0.000 0.489 348 A N 1.252 123.796 122.820 -0.459 0.000 3.077 348 A HA 0.645 4.966 4.320 0.001 0.000 0.255 348 A C 0.512 177.662 177.584 -0.723 0.000 1.728 348 A CA 1.068 52.531 52.037 -0.956 0.000 1.383 348 A CB -0.346 18.239 19.000 -0.692 0.000 1.097 348 A HN 0.587 nan 8.150 nan 0.000 0.634 349 T N 0.852 115.137 114.554 -0.448 0.000 2.928 349 T HA 0.629 4.980 4.350 0.001 0.000 0.296 349 T C -0.266 174.551 174.700 0.196 0.000 1.000 349 T CA 0.030 62.142 62.100 0.021 0.000 0.989 349 T CB 1.567 70.423 68.868 -0.020 0.000 1.005 349 T HN 0.748 nan 8.240 nan 0.000 0.442 350 A N 2.936 126.014 122.820 0.431 0.000 2.356 350 A HA 0.818 5.138 4.320 0.001 0.000 0.323 350 A C -0.946 176.785 177.584 0.244 0.000 1.119 350 A CA -0.715 51.460 52.037 0.231 0.000 0.790 350 A CB 0.863 19.970 19.000 0.179 0.000 1.273 350 A HN 0.978 nan 8.150 nan 0.000 0.452 351 H N -0.538 118.597 119.070 0.109 0.000 2.529 351 H HA 0.596 5.153 4.556 0.001 0.000 0.348 351 H C -1.028 174.353 175.328 0.087 0.000 1.152 351 H CA -1.054 55.062 56.048 0.113 0.000 1.202 351 H CB 2.049 31.863 29.762 0.087 0.000 1.562 351 H HN 0.391 nan 8.280 nan 0.000 0.515 352 V N 3.835 123.920 119.914 0.284 0.000 2.487 352 V HA 0.180 4.300 4.120 0.001 0.000 0.298 352 V C -0.808 175.394 176.094 0.179 0.000 1.028 352 V CA -0.822 61.587 62.300 0.181 0.000 0.860 352 V CB 1.447 33.394 31.823 0.206 0.000 0.991 352 V HN 0.401 nan 8.190 nan 0.000 0.427 353 L N 5.805 127.084 121.223 0.093 0.000 2.265 353 L HA 0.596 4.936 4.340 0.001 0.000 0.289 353 L C -0.146 176.742 176.870 0.030 0.000 1.033 353 L CA -0.044 54.852 54.840 0.093 0.000 0.814 353 L CB 1.658 43.764 42.059 0.078 0.000 1.203 353 L HN 0.442 nan 8.230 nan 0.000 0.423 354 V N 3.110 123.065 119.914 0.068 0.000 2.448 354 V HA 0.454 4.575 4.120 0.001 0.000 0.295 354 V C 0.006 176.147 176.094 0.078 0.000 1.025 354 V CA -0.857 61.435 62.300 -0.014 0.000 0.859 354 V CB 1.613 33.381 31.823 -0.091 0.000 0.988 354 V HN 0.817 nan 8.190 nan 0.000 0.431 355 E N 3.693 123.923 120.200 0.049 0.000 2.242 355 E HA 0.864 5.215 4.350 0.001 0.000 0.275 355 E C 0.147 176.801 176.600 0.090 0.000 1.002 355 E CA -0.408 56.038 56.400 0.077 0.000 0.841 355 E CB 2.277 32.012 29.700 0.059 0.000 1.109 355 E HN 0.948 nan 8.360 nan 0.000 0.394 356 G N 1.112 109.977 108.800 0.108 0.000 2.350 356 G HA2 0.089 4.049 3.960 0.001 0.000 0.282 356 G HA3 0.089 4.049 3.960 0.001 0.000 0.282 356 G C -1.565 173.419 174.900 0.140 0.000 1.314 356 G CA -0.980 44.186 45.100 0.110 0.000 0.915 356 G HN 0.455 nan 8.290 nan 0.000 0.499 357 E N 0.263 120.542 120.200 0.132 0.000 2.197 357 E HA 0.411 4.762 4.350 0.001 0.000 0.281 357 E C -0.197 176.522 176.600 0.198 0.000 0.995 357 E CA -0.678 55.814 56.400 0.154 0.000 0.808 357 E CB 0.989 30.753 29.700 0.106 0.000 1.093 357 E HN 0.512 nan 8.360 nan 0.000 0.394 358 W N 3.634 124.972 121.300 0.064 0.000 2.190 358 W HA 0.108 4.769 4.660 0.001 0.000 0.330 358 W C -0.464 176.093 176.519 0.062 0.000 1.299 358 W CA 0.146 57.532 57.345 0.068 0.000 1.215 358 W CB 0.939 30.432 29.460 0.054 0.000 1.147 358 W HN 0.386 nan 8.180 nan 0.000 0.563 359 D N 4.668 124.683 120.400 -0.643 0.000 2.461 359 D HA 0.077 4.718 4.640 0.001 0.000 0.240 359 D C 0.798 176.815 176.300 -0.471 0.000 1.094 359 D CA -0.219 53.544 54.000 -0.395 0.000 0.868 359 D CB 0.408 41.027 40.800 -0.302 0.000 1.062 359 D HN 0.291 nan 8.370 nan 0.000 0.530 360 N N 2.532 121.209 118.700 -0.039 0.000 2.364 360 N HA -0.163 4.578 4.740 0.001 0.000 0.183 360 N C 1.033 176.574 175.510 0.051 0.000 1.022 360 N CA 0.552 53.693 53.050 0.152 0.000 0.883 360 N CB 0.183 38.807 38.487 0.228 0.000 0.965 360 N HN 0.550 nan 8.380 nan 0.000 0.438 361 D N 0.423 120.816 120.400 -0.012 0.000 2.144 361 D HA -0.034 4.607 4.640 0.001 0.000 0.199 361 D C 2.007 178.291 176.300 -0.026 0.000 0.984 361 D CA 0.644 54.639 54.000 -0.009 0.000 0.834 361 D CB 0.067 40.858 40.800 -0.016 0.000 0.955 361 D HN 0.179 nan 8.370 nan 0.000 0.465 362 L N -1.109 120.058 121.223 -0.092 0.000 2.131 362 L HA 0.124 4.465 4.340 0.001 0.000 0.206 362 L C 1.060 177.910 176.870 -0.033 0.000 1.087 362 L CA 0.414 55.202 54.840 -0.087 0.000 0.767 362 L CB -0.006 41.951 42.059 -0.171 0.000 0.917 362 L HN 0.153 nan 8.230 nan 0.000 0.441 363 M N -0.718 118.873 119.600 -0.015 0.000 2.373 363 M HA 0.300 4.781 4.480 0.001 0.000 0.290 363 M C -1.880 174.647 176.300 0.378 0.000 1.143 363 M CA -0.376 55.028 55.300 0.172 0.000 0.949 363 M CB 2.496 35.238 32.600 0.236 0.000 1.756 363 M HN -0.127 nan 8.290 nan 0.000 0.494 364 E N 2.586 122.957 120.200 0.285 0.000 2.321 364 E HA 0.235 4.586 4.350 0.001 0.000 0.278 364 E C -1.834 174.855 176.600 0.149 0.000 0.902 364 E CA -0.487 56.069 56.400 0.260 0.000 0.758 364 E CB 2.397 32.213 29.700 0.193 0.000 1.213 364 E HN 0.736 nan 8.360 nan 0.000 0.426 365 Q N 4.349 124.204 119.800 0.091 0.000 2.402 365 Q HA 0.159 4.500 4.340 0.001 0.000 0.238 365 Q C 0.141 176.161 176.000 0.034 0.000 1.126 365 Q CA -0.192 55.635 55.803 0.040 0.000 0.904 365 Q CB 0.905 29.637 28.738 -0.009 0.000 1.357 365 Q HN 0.593 nan 8.270 nan 0.000 0.491 366 V N 3.701 123.639 119.914 0.040 0.000 2.379 366 V HA -0.060 4.061 4.120 0.001 0.000 0.245 366 V C 0.497 176.604 176.094 0.020 0.000 1.044 366 V CA 0.926 63.246 62.300 0.034 0.000 1.036 366 V CB 0.496 32.341 31.823 0.036 0.000 0.664 366 V HN 0.511 nan 8.190 nan 0.000 0.453 367 V N 0.414 120.337 119.914 0.016 0.000 2.447 367 V HA 0.725 4.846 4.120 0.001 0.000 0.292 367 V C 0.139 176.234 176.094 0.002 0.000 1.021 367 V CA -0.811 61.494 62.300 0.008 0.000 0.850 367 V CB 1.121 32.949 31.823 0.009 0.000 1.005 367 V HN 0.301 nan 8.190 nan 0.000 0.426 368 A N 6.908 129.726 122.820 -0.005 0.000 2.466 368 A HA 0.572 4.893 4.320 0.001 0.000 0.238 368 A C -2.196 175.383 177.584 -0.009 0.000 1.074 368 A CA -0.841 51.189 52.037 -0.012 0.000 0.774 368 A CB -0.400 18.589 19.000 -0.018 0.000 1.015 368 A HN 0.679 nan 8.150 nan 0.000 0.498 369 P HA 0.197 nan 4.420 nan 0.000 0.260 369 P C -0.661 176.634 177.300 -0.008 0.000 1.172 369 P CA 0.548 63.642 63.100 -0.009 0.000 0.760 369 P CB 0.402 32.094 31.700 -0.013 0.000 0.773 370 V N 2.646 122.556 119.914 -0.006 0.000 3.048 370 V HA 0.893 5.014 4.120 0.001 0.000 0.303 370 V C -0.219 175.873 176.094 -0.004 0.000 1.214 370 V CA 0.465 62.762 62.300 -0.005 0.000 0.984 370 V CB 2.076 33.897 31.823 -0.003 0.000 1.054 370 V HN 0.868 nan 8.190 nan 0.000 0.430 371 G N 0.000 108.798 108.800 -0.004 0.000 5.446 371 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 371 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 371 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925