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 1fzb_1_C DATA FIRST_RESID 88 DATA SEQUENCE KMLEEIMKYE ASILTHDSSI RYLQEIYNSN NQKIVNLKEK VAQLEAQCQE DATA SEQUENCE PCKDTVQIHD ITGKDcQDIA NKGAKQSGLY FIKPLKANQQ FLVYcEIDGS DATA SEQUENCE GNGWTVFQKR LDGSVDFKKN WIQYKEGFGH LSPTGTTEFW LGNEKIHLIS DATA SEQUENCE TQSAIPYALR VELEDWNGRT STADYAMFKV GPEADKYRLT YAYFAGGDAG DATA SEQUENCE DAFDGFDFGD DPSDKFFTSH NGMQFSTWDN DNDKFEGNcA EQDGSGWWMN DATA SEQUENCE KcHAGHLNGV YYQGGTYSKA STPNGYDNGI IWATWKTRWY SMKKTTMKII DATA SEQUENCE PFNRLTIGE 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 88 K HA 0.000 nan 4.320 nan 0.000 0.191 88 K C 0.000 176.585 176.600 -0.026 0.000 0.988 88 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 88 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 89 M N -0.147 119.442 119.600 -0.019 0.000 2.987 89 M HA 0.111 4.592 4.480 0.001 0.000 0.270 89 M C 1.296 177.583 176.300 -0.022 0.000 1.241 89 M CA 1.122 56.414 55.300 -0.013 0.000 1.051 89 M CB -0.232 32.364 32.600 -0.008 0.000 1.011 89 M HN 0.141 nan 8.290 nan 0.000 0.566 90 L N 1.143 122.354 121.223 -0.020 0.000 2.974 90 L HA -0.035 4.306 4.340 0.001 0.000 0.250 90 L C 0.798 177.642 176.870 -0.042 0.000 1.376 90 L CA 0.209 55.035 54.840 -0.024 0.000 1.170 90 L CB -0.912 41.138 42.059 -0.015 0.000 1.577 90 L HN 0.531 nan 8.230 nan 0.000 0.429 91 E N -0.924 119.239 120.200 -0.062 0.000 2.940 91 E HA -0.052 4.299 4.350 0.001 0.000 0.203 91 E C 1.325 177.836 176.600 -0.147 0.000 0.995 91 E CA -0.036 56.314 56.400 -0.082 0.000 1.396 91 E CB 0.276 29.939 29.700 -0.060 0.000 1.310 91 E HN 0.407 nan 8.360 nan 0.000 0.613 92 E N 1.548 121.653 120.200 -0.160 0.000 2.076 92 E HA -0.012 4.339 4.350 0.001 0.000 0.190 92 E C 2.053 178.395 176.600 -0.430 0.000 0.979 92 E CA 0.506 56.729 56.400 -0.295 0.000 0.807 92 E CB 0.230 29.843 29.700 -0.145 0.000 0.761 92 E HN 0.137 nan 8.360 nan 0.000 0.454 93 I N 0.744 121.218 120.570 -0.160 0.000 2.676 93 I HA -0.184 3.986 4.170 0.001 0.000 0.259 93 I C 2.361 178.444 176.117 -0.056 0.000 1.194 93 I CA 0.339 61.616 61.300 -0.039 0.000 1.473 93 I CB -0.048 37.969 38.000 0.028 0.000 1.096 93 I HN 0.276 nan 8.210 nan 0.000 0.443 94 M N 1.086 120.627 119.600 -0.098 0.000 2.229 94 M HA -0.176 4.304 4.480 0.001 0.000 0.264 94 M C 2.062 178.310 176.300 -0.087 0.000 1.063 94 M CA 1.735 56.995 55.300 -0.067 0.000 1.114 94 M CB -0.497 32.065 32.600 -0.064 0.000 1.387 94 M HN -0.044 nan 8.290 nan 0.000 0.420 95 K N -1.548 118.725 120.400 -0.213 0.000 2.486 95 K HA -0.127 4.193 4.320 0.001 0.000 0.194 95 K C 0.349 176.894 176.600 -0.093 0.000 1.033 95 K CA 0.939 57.083 56.287 -0.239 0.000 1.004 95 K CB 0.136 32.374 32.500 -0.436 0.000 0.798 95 K HN 0.346 nan 8.250 nan 0.000 0.495 96 Y N 0.141 120.454 120.300 0.021 0.000 2.467 96 Y HA 0.090 4.640 4.550 -0.000 0.000 0.259 96 Y C 1.486 177.401 175.900 0.024 0.000 1.084 96 Y CA -0.159 57.957 58.100 0.027 0.000 1.275 96 Y CB 0.125 38.597 38.460 0.019 0.000 1.208 96 Y HN 0.219 nan 8.280 nan 0.000 0.511 97 E N 0.002 120.293 120.200 0.152 0.000 2.478 97 E HA 0.104 4.454 4.350 0.001 0.000 0.198 97 E C 1.398 178.042 176.600 0.074 0.000 1.046 97 E CA 1.037 57.494 56.400 0.094 0.000 0.870 97 E CB 0.072 29.806 29.700 0.058 0.000 0.818 97 E HN 0.224 nan 8.360 nan 0.000 0.527 98 A N 0.691 123.559 122.820 0.081 0.000 2.498 98 A HA 0.185 4.505 4.320 0.001 0.000 0.238 98 A C 1.776 179.407 177.584 0.078 0.000 1.225 98 A CA 0.096 52.169 52.037 0.060 0.000 0.978 98 A CB 0.346 19.368 19.000 0.036 0.000 1.142 98 A HN 0.162 nan 8.150 nan 0.000 0.552 99 S N 0.335 116.114 115.700 0.132 0.000 2.607 99 S HA 0.002 4.473 4.470 0.001 0.000 0.224 99 S C 1.493 176.213 174.600 0.199 0.000 0.969 99 S CA 0.986 59.291 58.200 0.174 0.000 0.927 99 S CB -0.760 62.615 63.200 0.292 0.000 0.772 99 S HN 0.696 nan 8.310 nan 0.000 0.533 100 I N -2.188 118.461 120.570 0.132 0.000 3.603 100 I HA 0.281 4.451 4.170 0.001 0.000 0.297 100 I C 0.942 177.112 176.117 0.089 0.000 1.269 100 I CA 0.607 61.973 61.300 0.109 0.000 1.361 100 I CB 0.064 38.103 38.000 0.064 0.000 1.063 100 I HN 0.141 nan 8.210 nan 0.000 0.448 101 L N 0.366 121.630 121.223 0.067 0.000 2.616 101 L HA 0.239 4.579 4.340 0.001 0.000 0.229 101 L C 1.963 178.840 176.870 0.012 0.000 1.110 101 L CA 0.716 55.579 54.840 0.038 0.000 0.884 101 L CB -1.381 40.693 42.059 0.025 0.000 1.115 101 L HN 0.255 nan 8.230 nan 0.000 0.481 102 T N -1.348 113.205 114.554 -0.000 0.000 2.809 102 T HA -0.095 4.255 4.350 0.001 0.000 0.260 102 T C 1.680 176.271 174.700 -0.182 0.000 1.039 102 T CA 1.274 63.303 62.100 -0.118 0.000 1.141 102 T CB -0.082 68.668 68.868 -0.198 0.000 0.869 102 T HN 0.353 nan 8.240 nan 0.000 0.437 103 H N 0.308 119.382 119.070 0.008 0.000 2.548 103 H HA 0.157 4.714 4.556 0.001 0.000 0.268 103 H C 1.744 177.081 175.328 0.014 0.000 0.975 103 H CA 0.526 56.579 56.048 0.008 0.000 1.195 103 H CB -0.041 29.724 29.762 0.005 0.000 1.397 103 H HN 0.215 nan 8.280 nan 0.000 0.572 104 D N -0.015 120.449 120.400 0.105 0.000 2.351 104 D HA -0.078 4.562 4.640 0.001 0.000 0.216 104 D C 0.958 177.296 176.300 0.063 0.000 0.968 104 D CA 0.618 54.662 54.000 0.074 0.000 0.899 104 D CB -0.006 40.825 40.800 0.052 0.000 0.907 104 D HN 0.119 nan 8.370 nan 0.000 0.514 105 S N -0.834 114.887 115.700 0.036 0.000 2.840 105 S HA 0.127 4.598 4.470 0.001 0.000 0.235 105 S C 0.478 175.111 174.600 0.055 0.000 0.968 105 S CA -0.071 58.136 58.200 0.012 0.000 1.026 105 S CB 0.183 63.342 63.200 -0.067 0.000 0.788 105 S HN 0.062 nan 8.310 nan 0.000 0.487 106 S N -0.067 115.715 115.700 0.136 0.000 3.101 106 S HA 0.350 4.820 4.470 0.001 0.000 0.252 106 S C 0.370 175.070 174.600 0.167 0.000 0.920 106 S CA -0.266 58.069 58.200 0.227 0.000 1.158 106 S CB 0.230 63.535 63.200 0.175 0.000 1.125 106 S HN 0.286 nan 8.310 nan 0.000 0.608 107 I N 0.611 121.260 120.570 0.132 0.000 3.739 107 I HA 0.267 4.437 4.170 0.001 0.000 0.272 107 I C 1.874 178.032 176.117 0.069 0.000 1.167 107 I CA 0.526 61.870 61.300 0.074 0.000 1.386 107 I CB -0.019 38.011 38.000 0.051 0.000 1.490 107 I HN -0.063 nan 8.210 nan 0.000 0.452 108 R N -0.204 120.349 120.500 0.089 0.000 2.115 108 R HA -0.094 4.246 4.340 0.001 0.000 0.226 108 R C 2.074 178.444 176.300 0.117 0.000 1.100 108 R CA 1.185 57.334 56.100 0.081 0.000 0.980 108 R CB -0.888 29.457 30.300 0.077 0.000 0.875 108 R HN 0.388 nan 8.270 nan 0.000 0.445 109 Y N 0.582 120.894 120.300 0.020 0.000 2.263 109 Y HA 0.066 4.616 4.550 0.001 0.000 0.292 109 Y C 0.942 176.861 175.900 0.031 0.000 1.130 109 Y CA 1.086 59.200 58.100 0.023 0.000 1.179 109 Y CB 0.152 38.624 38.460 0.019 0.000 0.998 109 Y HN -0.073 nan 8.280 nan 0.000 0.532 110 L N 1.168 122.368 121.223 -0.038 0.000 2.805 110 L HA 0.131 4.471 4.340 0.001 0.000 0.237 110 L C 1.081 177.921 176.870 -0.051 0.000 1.252 110 L CA 0.543 55.313 54.840 -0.117 0.000 1.064 110 L CB -0.189 41.860 42.059 -0.017 0.000 1.361 110 L HN 0.356 nan 8.230 nan 0.000 0.474 111 Q N -1.098 118.682 119.800 -0.033 0.000 2.089 111 Q HA 0.037 4.378 4.340 0.001 0.000 0.227 111 Q C 1.216 177.242 176.000 0.043 0.000 0.774 111 Q CA -0.004 55.815 55.803 0.027 0.000 0.960 111 Q CB 0.777 29.520 28.738 0.009 0.000 1.179 111 Q HN 0.452 nan 8.270 nan 0.000 0.460 112 E N 0.395 120.581 120.200 -0.024 0.000 2.076 112 E HA -0.046 4.305 4.350 0.001 0.000 0.190 112 E C 1.638 178.209 176.600 -0.047 0.000 0.979 112 E CA 0.970 57.353 56.400 -0.028 0.000 0.807 112 E CB 0.307 29.977 29.700 -0.051 0.000 0.761 112 E HN 0.369 nan 8.360 nan 0.000 0.454 113 I N 0.390 120.899 120.570 -0.102 0.000 2.202 113 I HA -0.256 3.915 4.170 0.001 0.000 0.242 113 I C 2.433 178.540 176.117 -0.016 0.000 1.091 113 I CA 1.077 62.324 61.300 -0.088 0.000 1.368 113 I CB -0.279 37.636 38.000 -0.142 0.000 1.058 113 I HN 0.141 nan 8.210 nan 0.000 0.410 114 Y N 2.349 122.599 120.300 -0.082 0.000 2.207 114 Y HA -0.275 4.276 4.550 0.002 0.000 0.287 114 Y C 2.157 178.033 175.900 -0.040 0.000 1.156 114 Y CA 1.900 59.968 58.100 -0.053 0.000 1.182 114 Y CB -0.269 38.165 38.460 -0.044 0.000 0.979 114 Y HN 0.186 nan 8.280 nan 0.000 0.521 115 N N -0.607 118.139 118.700 0.076 0.000 2.354 115 N HA -0.107 4.634 4.740 0.001 0.000 0.179 115 N C 1.988 177.457 175.510 -0.068 0.000 1.021 115 N CA 1.273 54.325 53.050 0.003 0.000 0.887 115 N CB -0.253 38.275 38.487 0.069 0.000 0.974 115 N HN 0.522 nan 8.380 nan 0.000 0.437 116 S N -0.252 115.409 115.700 -0.063 0.000 2.371 116 S HA 0.066 4.536 4.470 0.001 0.000 0.219 116 S C 1.662 176.207 174.600 -0.091 0.000 1.040 116 S CA 0.432 58.594 58.200 -0.063 0.000 0.958 116 S CB -0.516 62.657 63.200 -0.045 0.000 0.860 116 S HN 0.217 nan 8.310 nan 0.000 0.487 117 N N 2.213 120.847 118.700 -0.111 0.000 2.061 117 N HA -0.195 4.545 4.740 0.001 0.000 0.193 117 N C 1.858 177.271 175.510 -0.162 0.000 1.030 117 N CA 1.553 54.531 53.050 -0.120 0.000 0.856 117 N CB -0.414 38.003 38.487 -0.117 0.000 1.023 117 N HN 0.587 nan 8.380 nan 0.000 0.424 118 N N 0.914 119.454 118.700 -0.265 0.000 2.036 118 N HA -0.263 4.478 4.740 0.001 0.000 0.195 118 N C 1.868 177.280 175.510 -0.163 0.000 1.037 118 N CA 1.376 54.252 53.050 -0.290 0.000 0.855 118 N CB -0.036 38.177 38.487 -0.457 0.000 1.033 118 N HN 0.118 nan 8.380 nan 0.000 0.423 119 Q N 0.840 120.562 119.800 -0.128 0.000 2.096 119 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 119 Q C 1.589 177.550 176.000 -0.064 0.000 0.982 119 Q CA 1.591 57.347 55.803 -0.079 0.000 0.850 119 Q CB -0.016 28.686 28.738 -0.059 0.000 0.901 119 Q HN 0.257 nan 8.270 nan 0.000 0.422 120 K N -0.054 120.306 120.400 -0.066 0.000 2.020 120 K HA -0.179 4.142 4.320 0.001 0.000 0.212 120 K C 2.109 178.680 176.600 -0.049 0.000 1.050 120 K CA 1.405 57.661 56.287 -0.051 0.000 0.929 120 K CB -0.596 31.873 32.500 -0.051 0.000 0.714 120 K HN 0.256 nan 8.250 nan 0.000 0.443 121 I N 1.014 121.547 120.570 -0.061 0.000 2.163 121 I HA -0.247 3.923 4.170 0.001 0.000 0.243 121 I C 2.387 178.477 176.117 -0.046 0.000 1.085 121 I CA 0.916 62.184 61.300 -0.054 0.000 1.347 121 I CB -0.497 37.462 38.000 -0.067 0.000 1.044 121 I HN -0.151 nan 8.210 nan 0.000 0.408 122 V N 0.926 120.809 119.914 -0.051 0.000 2.278 122 V HA -0.359 3.762 4.120 0.001 0.000 0.251 122 V C 2.332 178.408 176.094 -0.030 0.000 1.062 122 V CA 2.363 64.640 62.300 -0.040 0.000 1.038 122 V CB -0.899 30.899 31.823 -0.041 0.000 0.646 122 V HN 0.520 nan 8.190 nan 0.000 0.447 123 N N -0.406 118.276 118.700 -0.030 0.000 2.333 123 N HA -0.063 4.677 4.740 0.001 0.000 0.178 123 N C 1.624 177.121 175.510 -0.021 0.000 1.018 123 N CA 0.821 53.858 53.050 -0.023 0.000 0.882 123 N CB -0.164 38.310 38.487 -0.022 0.000 0.984 123 N HN 0.373 nan 8.380 nan 0.000 0.434 124 L N 1.759 122.967 121.223 -0.025 0.000 2.042 124 L HA -0.089 4.251 4.340 0.001 0.000 0.210 124 L C 1.919 178.778 176.870 -0.019 0.000 1.076 124 L CA 1.738 56.564 54.840 -0.022 0.000 0.749 124 L CB -0.558 41.486 42.059 -0.025 0.000 0.893 124 L HN 0.025 nan 8.230 nan 0.000 0.432 125 K N -0.472 119.915 120.400 -0.021 0.000 2.063 125 K HA -0.206 4.115 4.320 0.001 0.000 0.208 125 K C 1.960 178.551 176.600 -0.015 0.000 1.048 125 K CA 1.973 58.249 56.287 -0.018 0.000 0.928 125 K CB -0.238 32.250 32.500 -0.019 0.000 0.713 125 K HN 0.464 nan 8.250 nan 0.000 0.442 126 E N 0.714 120.905 120.200 -0.015 0.000 2.077 126 E HA -0.206 4.145 4.350 0.001 0.000 0.193 126 E C 2.040 178.633 176.600 -0.011 0.000 0.989 126 E CA 1.045 57.438 56.400 -0.012 0.000 0.800 126 E CB 0.022 29.714 29.700 -0.013 0.000 0.746 126 E HN 0.218 nan 8.360 nan 0.000 0.452 127 K N 0.972 121.365 120.400 -0.012 0.000 2.002 127 K HA -0.152 4.168 4.320 0.001 0.000 0.209 127 K C 2.308 178.902 176.600 -0.009 0.000 1.048 127 K CA 1.598 57.879 56.287 -0.011 0.000 0.930 127 K CB -0.133 32.360 32.500 -0.011 0.000 0.714 127 K HN 0.146 nan 8.250 nan 0.000 0.438 128 V N -1.205 118.703 119.914 -0.010 0.000 2.720 128 V HA -0.084 4.037 4.120 0.001 0.000 0.256 128 V C 1.997 178.086 176.094 -0.008 0.000 1.082 128 V CA 1.715 64.010 62.300 -0.009 0.000 1.101 128 V CB -0.712 31.105 31.823 -0.010 0.000 0.693 128 V HN 0.329 nan 8.190 nan 0.000 0.479 129 A N 0.015 122.830 122.820 -0.008 0.000 1.929 129 A HA -0.146 4.174 4.320 0.001 0.000 0.216 129 A C 2.208 179.788 177.584 -0.007 0.000 1.176 129 A CA 1.673 53.706 52.037 -0.007 0.000 0.628 129 A CB -0.469 18.526 19.000 -0.008 0.000 0.816 129 A HN 0.661 nan 8.150 nan 0.000 0.444 130 Q N -1.023 118.773 119.800 -0.007 0.000 2.119 130 Q HA -0.104 4.237 4.340 0.001 0.000 0.201 130 Q C 2.057 178.053 176.000 -0.006 0.000 0.972 130 Q CA 1.290 57.090 55.803 -0.006 0.000 0.847 130 Q CB -0.315 28.419 28.738 -0.006 0.000 0.903 130 Q HN 0.576 nan 8.270 nan 0.000 0.433 131 L N 1.293 122.513 121.223 -0.006 0.000 2.017 131 L HA -0.189 4.152 4.340 0.001 0.000 0.208 131 L C 2.191 179.058 176.870 -0.005 0.000 1.073 131 L CA 1.867 56.704 54.840 -0.006 0.000 0.745 131 L CB -0.430 41.626 42.059 -0.006 0.000 0.894 131 L HN 0.184 nan 8.230 nan 0.000 0.432 132 E N -0.627 119.570 120.200 -0.006 0.000 2.097 132 E HA -0.289 4.061 4.350 0.001 0.000 0.196 132 E C 2.061 178.658 176.600 -0.005 0.000 1.000 132 E CA 1.276 57.673 56.400 -0.005 0.000 0.804 132 E CB -0.167 29.530 29.700 -0.005 0.000 0.740 132 E HN 0.658 nan 8.360 nan 0.000 0.454 133 A N 0.691 123.508 122.820 -0.005 0.000 1.865 133 A HA -0.268 4.053 4.320 0.001 0.000 0.217 133 A C 2.094 179.675 177.584 -0.004 0.000 1.191 133 A CA 1.777 53.812 52.037 -0.004 0.000 0.623 133 A CB -0.694 18.304 19.000 -0.004 0.000 0.826 133 A HN 0.213 nan 8.150 nan 0.000 0.444 134 Q N -0.182 119.616 119.800 -0.004 0.000 2.096 134 Q HA -0.174 4.167 4.340 0.001 0.000 0.208 134 Q C 1.061 177.058 176.000 -0.004 0.000 0.993 134 Q CA 1.606 57.407 55.803 -0.004 0.000 0.862 134 Q CB -0.776 27.959 28.738 -0.004 0.000 0.915 134 Q HN 0.825 nan 8.270 nan 0.000 0.416 135 C N -0.365 118.933 119.300 -0.004 0.000 2.250 135 C HA 0.583 5.043 4.460 0.001 0.000 0.319 135 C C 0.545 175.533 174.990 -0.004 0.000 1.124 135 C CA -0.946 58.069 59.018 -0.004 0.000 1.527 135 C CB 0.544 28.281 27.740 -0.005 0.000 2.001 135 C HN 0.277 nan 8.230 nan 0.000 0.435 136 Q N 0.046 119.844 119.800 -0.004 0.000 2.330 136 Q HA 0.162 4.502 4.340 0.001 0.000 0.254 136 Q C 0.308 176.306 176.000 -0.004 0.000 0.777 136 Q CA 0.282 56.083 55.803 -0.004 0.000 0.972 136 Q CB 0.261 28.996 28.738 -0.003 0.000 1.236 136 Q HN 0.759 nan 8.270 nan 0.000 0.508 137 E N 3.326 123.523 120.200 -0.004 0.000 2.398 137 E HA 0.191 4.541 4.350 0.001 0.000 0.263 137 E C -1.836 174.761 176.600 -0.005 0.000 1.046 137 E CA -0.916 55.482 56.400 -0.004 0.000 0.908 137 E CB 0.556 30.253 29.700 -0.004 0.000 0.963 137 E HN 0.150 nan 8.360 nan 0.000 0.431 138 P HA 0.243 nan 4.420 nan 0.000 0.280 138 P C -0.246 177.049 177.300 -0.007 0.000 1.272 138 P CA -0.567 62.529 63.100 -0.006 0.000 0.819 138 P CB 0.725 32.422 31.700 -0.006 0.000 1.122 139 C N 0.457 119.752 119.300 -0.008 0.000 2.741 139 C HA 0.080 4.541 4.460 0.001 0.000 0.403 139 C C 1.172 176.155 174.990 -0.011 0.000 1.282 139 C CA -0.133 58.879 59.018 -0.010 0.000 2.053 139 C CB -0.886 26.848 27.740 -0.011 0.000 2.731 139 C HN 0.432 nan 8.230 nan 0.000 0.680 140 K N 1.821 122.214 120.400 -0.012 0.000 2.312 140 K HA 0.141 4.461 4.320 0.001 0.000 0.287 140 K C -0.450 176.139 176.600 -0.018 0.000 1.062 140 K CA 0.048 56.327 56.287 -0.014 0.000 0.934 140 K CB 0.519 33.011 32.500 -0.013 0.000 1.027 140 K HN 0.600 nan 8.250 nan 0.000 0.478 141 D N 2.167 122.554 120.400 -0.021 0.000 2.313 141 D HA -0.000 4.640 4.640 0.001 0.000 0.239 141 D C 1.170 177.450 176.300 -0.032 0.000 1.142 141 D CA -0.242 53.742 54.000 -0.027 0.000 0.847 141 D CB 1.308 42.092 40.800 -0.027 0.000 1.082 141 D HN 0.591 nan 8.370 nan 0.000 0.480 142 T N 0.186 114.720 114.554 -0.033 0.000 2.977 142 T HA -0.098 4.253 4.350 0.001 0.000 0.271 142 T C 1.115 175.785 174.700 -0.050 0.000 1.105 142 T CA 0.615 62.694 62.100 -0.036 0.000 1.116 142 T CB -0.492 68.357 68.868 -0.032 0.000 0.878 142 T HN 0.222 nan 8.240 nan 0.000 0.509 143 V N -0.018 119.861 119.914 -0.058 0.000 2.408 143 V HA 0.648 4.768 4.120 0.001 0.000 0.267 143 V C -0.536 175.497 176.094 -0.101 0.000 1.047 143 V CA -0.933 61.318 62.300 -0.081 0.000 0.937 143 V CB 0.683 32.458 31.823 -0.080 0.000 0.999 143 V HN 0.239 nan 8.190 nan 0.000 0.472 144 Q N 4.355 124.067 119.800 -0.146 0.000 2.297 144 Q HA 0.771 5.111 4.340 0.001 0.000 0.268 144 Q C -0.813 174.991 176.000 -0.327 0.000 1.045 144 Q CA -0.505 55.186 55.803 -0.187 0.000 0.861 144 Q CB 2.416 31.051 28.738 -0.171 0.000 1.344 144 Q HN 0.914 nan 8.270 nan 0.000 0.452 145 I N 0.829 121.210 120.570 -0.314 0.000 2.740 145 I HA 0.370 4.541 4.170 0.001 0.000 0.303 145 I C -0.692 175.175 176.117 -0.417 0.000 1.044 145 I CA -0.895 60.165 61.300 -0.399 0.000 1.064 145 I CB 1.830 39.727 38.000 -0.170 0.000 1.249 145 I HN 0.631 nan 8.210 nan 0.000 0.433 146 H N 1.894 120.794 119.070 -0.283 0.000 2.487 146 H HA 0.113 4.669 4.556 0.001 0.000 0.333 146 H C -0.113 175.235 175.328 0.033 0.000 1.114 146 H CA -0.673 55.262 56.048 -0.189 0.000 1.310 146 H CB 1.076 30.568 29.762 -0.449 0.000 1.462 146 H HN 0.576 nan 8.280 nan 0.000 0.516 147 D N 1.948 122.471 120.400 0.206 0.000 2.378 147 D HA -0.053 4.588 4.640 0.001 0.000 0.227 147 D C 0.146 176.554 176.300 0.181 0.000 1.012 147 D CA 0.313 54.410 54.000 0.162 0.000 0.905 147 D CB -0.161 40.702 40.800 0.106 0.000 0.895 147 D HN 0.384 nan 8.370 nan 0.000 0.532 148 I N 0.268 120.997 120.570 0.265 0.000 2.325 148 I HA 0.274 4.444 4.170 0.001 0.000 0.291 148 I C 0.087 176.337 176.117 0.222 0.000 1.019 148 I CA -0.574 60.852 61.300 0.211 0.000 1.302 148 I CB 1.218 39.326 38.000 0.180 0.000 1.401 148 I HN -0.267 nan 8.210 nan 0.000 0.485 149 T N 3.982 118.605 114.554 0.114 0.000 2.948 149 T HA 0.849 5.200 4.350 0.001 0.000 0.285 149 T C 0.217 174.919 174.700 0.004 0.000 1.019 149 T CA -0.643 61.505 62.100 0.081 0.000 1.013 149 T CB 2.055 70.957 68.868 0.057 0.000 1.117 149 T HN 0.976 nan 8.240 nan 0.000 0.533 150 G N 0.044 108.830 108.800 -0.024 0.000 2.441 150 G HA2 0.388 4.349 3.960 0.001 0.000 0.294 150 G HA3 0.388 4.349 3.960 0.001 0.000 0.294 150 G C -0.184 174.685 174.900 -0.053 0.000 1.393 150 G CA -0.715 44.358 45.100 -0.046 0.000 0.796 150 G HN 0.386 nan 8.290 nan 0.000 0.494 151 K N 0.000 120.380 120.400 -0.034 0.000 2.288 151 K HA 0.123 4.444 4.320 0.001 0.000 0.201 151 K C 0.454 177.055 176.600 0.003 0.000 1.048 151 K CA 1.570 57.848 56.287 -0.016 0.000 0.956 151 K CB -0.024 32.487 32.500 0.018 0.000 0.746 151 K HN 0.809 nan 8.250 nan 0.000 0.461 152 D N -2.701 117.700 120.400 0.001 0.000 2.755 152 D HA -0.002 4.638 4.640 0.001 0.000 0.277 152 D C 0.537 176.821 176.300 -0.027 0.000 1.261 152 D CA -0.603 53.413 54.000 0.027 0.000 0.759 152 D CB 0.223 41.104 40.800 0.136 0.000 1.279 152 D HN -0.154 nan 8.370 nan 0.000 0.420 153 c N -0.305 118.278 118.600 -0.029 0.000 2.403 153 c HA -0.147 4.424 4.570 0.001 0.000 0.279 153 c C 2.452 176.468 174.090 -0.123 0.000 1.269 153 c CA 1.494 57.756 56.329 -0.112 0.000 1.774 153 c CB -1.151 41.323 42.510 -0.059 0.000 1.993 153 c HN 0.639 nan 8.230 nan 0.000 0.496 154 Q N 1.550 121.308 119.800 -0.069 0.000 2.049 154 Q HA -0.133 4.208 4.340 0.001 0.000 0.198 154 Q C 1.707 177.647 176.000 -0.100 0.000 0.971 154 Q CA 2.098 57.839 55.803 -0.103 0.000 0.833 154 Q CB -0.631 28.043 28.738 -0.106 0.000 0.896 154 Q HN 0.637 nan 8.270 nan 0.000 0.434 155 D N -0.512 119.845 120.400 -0.072 0.000 2.149 155 D HA -0.154 4.487 4.640 0.001 0.000 0.198 155 D C 1.724 177.965 176.300 -0.098 0.000 0.990 155 D CA 1.353 55.310 54.000 -0.070 0.000 0.839 155 D CB -0.159 40.615 40.800 -0.043 0.000 0.948 155 D HN 0.420 nan 8.370 nan 0.000 0.460 156 I N 0.213 120.698 120.570 -0.141 0.000 2.252 156 I HA -0.216 3.954 4.170 0.001 0.000 0.245 156 I C 2.450 178.449 176.117 -0.197 0.000 1.102 156 I CA 0.938 62.114 61.300 -0.206 0.000 1.385 156 I CB -0.381 37.385 38.000 -0.389 0.000 1.064 156 I HN 0.041 nan 8.210 nan 0.000 0.414 157 A N 1.188 123.896 122.820 -0.186 0.000 1.940 157 A HA -0.230 4.091 4.320 0.001 0.000 0.219 157 A C 2.006 179.527 177.584 -0.106 0.000 1.176 157 A CA 1.951 53.901 52.037 -0.145 0.000 0.631 157 A CB -0.641 18.281 19.000 -0.129 0.000 0.814 157 A HN 0.444 nan 8.150 nan 0.000 0.446 158 N N 0.182 118.823 118.700 -0.098 0.000 2.106 158 N HA -0.105 4.635 4.740 0.001 0.000 0.188 158 N C 1.440 176.911 175.510 -0.065 0.000 1.029 158 N CA 1.242 54.246 53.050 -0.076 0.000 0.848 158 N CB -0.345 38.099 38.487 -0.072 0.000 1.007 158 N HN 0.331 nan 8.380 nan 0.000 0.423 159 K N 0.048 120.407 120.400 -0.069 0.000 2.218 159 K HA -0.085 4.235 4.320 0.001 0.000 0.205 159 K C 1.157 177.729 176.600 -0.046 0.000 1.046 159 K CA 1.244 57.500 56.287 -0.053 0.000 0.933 159 K CB -0.366 32.103 32.500 -0.052 0.000 0.728 159 K HN 0.456 nan 8.250 nan 0.000 0.454 160 G N -0.619 108.147 108.800 -0.057 0.000 2.240 160 G HA2 -0.043 3.917 3.960 0.001 0.000 0.181 160 G HA3 -0.043 3.917 3.960 0.001 0.000 0.181 160 G C -0.022 174.847 174.900 -0.051 0.000 1.028 160 G CA -0.118 44.955 45.100 -0.046 0.000 0.760 160 G HN 0.464 nan 8.290 nan 0.000 0.508 161 A N 0.830 123.605 122.820 -0.077 0.000 2.440 161 A HA 0.628 4.949 4.320 0.001 0.000 0.251 161 A C 1.374 178.922 177.584 -0.061 0.000 1.089 161 A CA 0.901 52.891 52.037 -0.079 0.000 0.779 161 A CB 0.574 19.468 19.000 -0.178 0.000 1.022 161 A HN 0.692 nan 8.150 nan 0.000 0.492 162 K N 1.526 121.901 120.400 -0.041 0.000 2.435 162 K HA 0.148 4.469 4.320 0.001 0.000 0.199 162 K C 0.277 176.876 176.600 -0.003 0.000 1.153 162 K CA 0.455 56.727 56.287 -0.025 0.000 0.974 162 K CB 0.129 32.615 32.500 -0.023 0.000 0.997 162 K HN 0.649 nan 8.250 nan 0.000 0.547 163 Q N 0.979 120.784 119.800 0.009 0.000 2.342 163 Q HA 0.372 4.712 4.340 0.001 0.000 0.267 163 Q C -1.170 174.903 176.000 0.121 0.000 1.038 163 Q CA -0.424 55.410 55.803 0.050 0.000 0.832 163 Q CB 2.211 30.973 28.738 0.040 0.000 1.323 163 Q HN 0.092 nan 8.270 nan 0.000 0.448 164 S N 1.527 117.281 115.700 0.090 0.000 2.465 164 S HA 0.585 5.055 4.470 0.001 0.000 0.280 164 S C -0.179 174.482 174.600 0.102 0.000 1.232 164 S CA 0.226 58.439 58.200 0.022 0.000 1.066 164 S CB 0.334 63.540 63.200 0.010 0.000 0.929 164 S HN 0.715 nan 8.310 nan 0.000 0.494 165 G N 2.031 110.890 108.800 0.098 0.000 2.619 165 G HA2 0.514 4.475 3.960 0.001 0.000 0.305 165 G HA3 0.514 4.475 3.960 0.001 0.000 0.305 165 G C -1.452 173.468 174.900 0.034 0.000 1.330 165 G CA -0.983 44.190 45.100 0.122 0.000 0.789 165 G HN 0.556 nan 8.290 nan 0.000 0.487 166 L N 0.069 121.213 121.223 -0.132 0.000 2.350 166 L HA 0.632 4.973 4.340 0.001 0.000 0.275 166 L C -0.792 175.862 176.870 -0.360 0.000 1.099 166 L CA -0.447 54.311 54.840 -0.137 0.000 0.808 166 L CB 0.835 42.778 42.059 -0.193 0.000 1.149 166 L HN 0.532 nan 8.230 nan 0.000 0.442 167 Y N 0.743 120.963 120.300 -0.134 0.000 2.655 167 Y HA 0.461 5.011 4.550 0.001 0.000 0.336 167 Y C -0.767 174.988 175.900 -0.242 0.000 1.154 167 Y CA -0.688 57.352 58.100 -0.100 0.000 1.055 167 Y CB 1.763 40.224 38.460 0.002 0.000 1.295 167 Y HN 0.188 nan 8.280 nan 0.000 0.465 168 F N 3.131 123.172 119.950 0.151 0.000 2.427 168 F HA 0.640 5.168 4.527 0.001 0.000 0.346 168 F C 0.019 175.777 175.800 -0.070 0.000 1.120 168 F CA -1.014 56.992 58.000 0.010 0.000 1.033 168 F CB 1.110 40.104 39.000 -0.010 0.000 1.126 168 F HN 0.265 nan 8.300 nan 0.000 0.462 169 I N 0.727 121.268 120.570 -0.049 0.000 2.785 169 I HA 0.632 4.803 4.170 0.001 0.000 0.302 169 I C -1.329 174.491 176.117 -0.495 0.000 1.069 169 I CA -0.983 60.189 61.300 -0.213 0.000 1.045 169 I CB 2.481 40.361 38.000 -0.199 0.000 1.236 169 I HN 0.504 nan 8.210 nan 0.000 0.429 170 K N 5.228 125.432 120.400 -0.327 0.000 2.705 170 K HA 0.537 4.857 4.320 0.001 0.000 0.238 170 K C -2.860 173.646 176.600 -0.156 0.000 0.996 170 K CA -1.464 54.641 56.287 -0.304 0.000 1.007 170 K CB 1.836 34.237 32.500 -0.164 0.000 1.206 170 K HN 0.392 nan 8.250 nan 0.000 0.488 171 P HA -0.003 nan 4.420 nan 0.000 0.268 171 P C 0.992 178.290 177.300 -0.002 0.000 1.208 171 P CA -0.201 62.892 63.100 -0.011 0.000 0.777 171 P CB 0.712 32.446 31.700 0.056 0.000 0.875 172 L N 1.568 122.796 121.223 0.009 0.000 1.991 172 L HA -0.278 4.062 4.340 0.001 0.000 0.221 172 L C 2.186 179.060 176.870 0.007 0.000 1.079 172 L CA 1.981 56.825 54.840 0.008 0.000 0.778 172 L CB -0.691 41.379 42.059 0.017 0.000 0.893 172 L HN 0.497 nan 8.230 nan 0.000 0.437 173 K N 0.207 120.610 120.400 0.005 0.000 2.432 173 K HA 0.058 4.378 4.320 0.001 0.000 0.196 173 K C 0.752 177.361 176.600 0.015 0.000 1.038 173 K CA 0.248 56.538 56.287 0.004 0.000 0.986 173 K CB 0.123 32.614 32.500 -0.015 0.000 0.782 173 K HN 0.284 nan 8.250 nan 0.000 0.485 174 A N 1.759 124.597 122.820 0.029 0.000 2.445 174 A HA 0.040 4.361 4.320 0.001 0.000 0.242 174 A C 0.631 178.244 177.584 0.049 0.000 1.075 174 A CA -0.256 51.822 52.037 0.067 0.000 0.777 174 A CB 0.187 19.261 19.000 0.123 0.000 1.013 174 A HN 0.561 nan 8.150 nan 0.000 0.493 175 N N 0.675 119.415 118.700 0.067 0.000 2.436 175 N HA -0.033 4.707 4.740 0.001 0.000 0.178 175 N C 0.191 175.728 175.510 0.045 0.000 1.026 175 N CA 0.340 53.418 53.050 0.046 0.000 0.880 175 N CB 0.006 38.521 38.487 0.045 0.000 1.061 175 N HN 0.805 nan 8.380 nan 0.000 0.434 176 Q N 1.969 121.820 119.800 0.084 0.000 2.333 176 Q HA 0.199 4.539 4.340 0.001 0.000 0.267 176 Q C -0.392 175.689 176.000 0.135 0.000 1.012 176 Q CA -0.734 55.120 55.803 0.084 0.000 0.824 176 Q CB 2.054 30.849 28.738 0.095 0.000 1.290 176 Q HN 0.366 nan 8.270 nan 0.000 0.449 177 Q N 2.227 122.044 119.800 0.027 0.000 2.651 177 Q HA 0.468 4.809 4.340 0.001 0.000 0.224 177 Q C -0.915 175.201 176.000 0.193 0.000 1.094 177 Q CA -0.141 55.621 55.803 -0.067 0.000 1.018 177 Q CB 0.228 28.906 28.738 -0.100 0.000 1.292 177 Q HN 0.598 nan 8.270 nan 0.000 0.588 178 F N -3.092 117.058 119.950 0.333 0.000 2.741 178 F HA 0.506 5.033 4.527 0.001 0.000 0.311 178 F C -1.907 173.955 175.800 0.104 0.000 1.149 178 F CA -1.590 56.584 58.000 0.290 0.000 0.930 178 F CB 0.577 39.637 39.000 0.100 0.000 1.312 178 F HN 0.503 nan 8.300 nan 0.000 0.450 179 L N 3.195 124.447 121.223 0.048 0.000 2.350 179 L HA 0.841 5.181 4.340 0.001 0.000 0.275 179 L C -0.370 176.479 176.870 -0.035 0.000 1.099 179 L CA -0.424 54.213 54.840 -0.340 0.000 0.808 179 L CB 1.423 43.163 42.059 -0.533 0.000 1.149 179 L HN 0.881 nan 8.230 nan 0.000 0.442 180 V N 2.037 121.932 119.914 -0.031 0.000 3.182 180 V HA 0.533 4.654 4.120 0.001 0.000 0.308 180 V C -1.660 174.486 176.094 0.086 0.000 1.240 180 V CA -0.996 61.337 62.300 0.054 0.000 1.063 180 V CB 1.588 33.509 31.823 0.163 0.000 1.076 180 V HN 0.660 nan 8.190 nan 0.000 0.446 181 Y N 1.054 121.352 120.300 -0.004 0.000 2.342 181 Y HA 0.732 5.282 4.550 0.001 0.000 0.338 181 Y C -0.146 175.845 175.900 0.152 0.000 0.965 181 Y CA -1.052 57.077 58.100 0.049 0.000 1.159 181 Y CB 0.884 39.346 38.460 0.004 0.000 1.157 181 Y HN 0.956 nan 8.280 nan 0.000 0.486 182 c N 5.832 124.255 118.600 -0.296 0.000 2.330 182 c HA 0.340 4.910 4.570 0.001 0.000 0.344 182 c C 0.067 173.886 174.090 -0.452 0.000 1.273 182 c CA -0.693 55.497 56.329 -0.231 0.000 1.879 182 c CB 0.105 42.535 42.510 -0.134 0.000 2.376 182 c HN 0.838 nan 8.230 nan 0.000 0.534 183 E N 3.324 123.414 120.200 -0.184 0.000 2.092 183 E HA 0.524 4.875 4.350 0.001 0.000 0.271 183 E C -1.166 175.481 176.600 0.080 0.000 0.919 183 E CA -0.234 56.121 56.400 -0.074 0.000 0.760 183 E CB 0.530 30.257 29.700 0.044 0.000 1.106 183 E HN 0.647 nan 8.360 nan 0.000 0.408 184 I N 4.871 125.462 120.570 0.035 0.000 2.355 184 I HA 0.204 4.375 4.170 0.001 0.000 0.288 184 I C -0.118 176.038 176.117 0.065 0.000 0.999 184 I CA -0.974 60.354 61.300 0.046 0.000 1.163 184 I CB 1.191 39.187 38.000 -0.005 0.000 1.316 184 I HN 0.551 nan 8.210 nan 0.000 0.454 185 D N 4.309 124.763 120.400 0.091 0.000 2.466 185 D HA 0.240 4.881 4.640 0.001 0.000 0.262 185 D C 1.273 177.596 176.300 0.037 0.000 1.177 185 D CA -0.674 53.371 54.000 0.075 0.000 1.035 185 D CB 0.834 41.702 40.800 0.112 0.000 1.105 185 D HN 0.507 nan 8.370 nan 0.000 0.551 186 G N -1.323 107.495 108.800 0.030 0.000 2.484 186 G HA2 -0.162 3.799 3.960 0.001 0.000 0.218 186 G HA3 -0.162 3.799 3.960 0.001 0.000 0.218 186 G C 1.240 176.144 174.900 0.006 0.000 1.130 186 G CA 0.749 45.858 45.100 0.014 0.000 0.784 186 G HN 0.526 nan 8.290 nan 0.000 0.543 187 S N -0.576 115.131 115.700 0.012 0.000 2.515 187 S HA 0.318 4.789 4.470 0.001 0.000 0.231 187 S C 1.858 176.446 174.600 -0.019 0.000 0.987 187 S CA 1.013 59.213 58.200 -0.000 0.000 0.936 187 S CB -0.076 63.129 63.200 0.009 0.000 0.766 187 S HN 1.431 nan 8.310 nan 0.000 0.528 188 G N 1.291 110.079 108.800 -0.020 0.000 2.179 188 G HA2 -0.205 3.755 3.960 0.001 0.000 0.220 188 G HA3 -0.205 3.755 3.960 0.001 0.000 0.220 188 G C -0.276 174.581 174.900 -0.070 0.000 0.990 188 G CA -0.310 44.764 45.100 -0.044 0.000 0.646 188 G HN 0.529 nan 8.290 nan 0.000 0.517 189 N N 0.999 119.659 118.700 -0.066 0.000 2.488 189 N HA 0.455 5.196 4.740 0.001 0.000 0.274 189 N C 0.385 175.818 175.510 -0.128 0.000 1.111 189 N CA 0.710 53.669 53.050 -0.150 0.000 0.974 189 N CB 1.444 39.825 38.487 -0.177 0.000 1.089 189 N HN 0.390 nan 8.380 nan 0.000 0.465 190 G N 2.415 111.095 108.800 -0.200 0.000 3.102 190 G HA2 0.267 4.227 3.960 0.001 0.000 0.345 190 G HA3 0.267 4.227 3.960 0.001 0.000 0.345 190 G C -0.769 174.075 174.900 -0.093 0.000 1.200 190 G CA -0.597 44.432 45.100 -0.117 0.000 1.163 190 G HN 0.515 nan 8.290 nan 0.000 0.465 191 W N 1.541 122.825 121.300 -0.026 0.000 2.253 191 W HA 0.410 5.070 4.660 0.001 0.000 0.322 191 W C 0.933 177.454 176.519 0.004 0.000 1.342 191 W CA -0.235 57.114 57.345 0.007 0.000 1.218 191 W CB 1.516 30.976 29.460 -0.000 0.000 1.205 191 W HN 0.337 nan 8.180 nan 0.000 0.551 192 T N 3.427 118.164 114.554 0.306 0.000 2.853 192 T HA 0.422 4.772 4.350 0.001 0.000 0.317 192 T C -0.565 174.303 174.700 0.280 0.000 1.059 192 T CA -0.710 61.522 62.100 0.220 0.000 0.954 192 T CB -0.209 68.750 68.868 0.150 0.000 0.994 192 T HN 0.160 nan 8.240 nan 0.000 0.479 193 V N 7.338 127.416 119.914 0.273 0.000 2.572 193 V HA 0.280 4.401 4.120 0.001 0.000 0.291 193 V C 0.820 177.101 176.094 0.310 0.000 1.039 193 V CA -0.152 62.298 62.300 0.249 0.000 1.055 193 V CB -0.200 31.812 31.823 0.316 0.000 0.969 193 V HN 0.954 nan 8.190 nan 0.000 0.482 194 F N 1.772 121.715 119.950 -0.010 0.000 2.729 194 F HA 0.621 5.148 4.527 0.001 0.000 0.315 194 F C 0.132 175.598 175.800 -0.558 0.000 1.102 194 F CA -0.561 57.321 58.000 -0.197 0.000 1.204 194 F CB 0.258 39.085 39.000 -0.289 0.000 1.052 194 F HN 0.514 nan 8.300 nan 0.000 0.551 195 Q N 1.589 120.914 119.800 -0.792 0.000 2.468 195 Q HA 0.511 4.852 4.340 0.001 0.000 0.263 195 Q C -1.879 173.739 176.000 -0.637 0.000 0.979 195 Q CA -0.738 54.615 55.803 -0.750 0.000 0.932 195 Q CB 1.806 30.339 28.738 -0.342 0.000 1.462 195 Q HN 0.204 nan 8.270 nan 0.000 0.403 196 K N 1.981 122.021 120.400 -0.602 0.000 2.561 196 K HA 0.672 4.993 4.320 0.001 0.000 0.254 196 K C -1.711 174.751 176.600 -0.230 0.000 0.942 196 K CA -0.469 55.605 56.287 -0.354 0.000 0.818 196 K CB 1.471 33.820 32.500 -0.252 0.000 1.306 196 K HN 0.684 nan 8.250 nan 0.000 0.435 197 R N 3.810 124.192 120.500 -0.196 0.000 2.803 197 R HA 0.605 4.946 4.340 0.001 0.000 0.276 197 R C -0.170 176.067 176.300 -0.105 0.000 0.978 197 R CA -0.832 55.176 56.100 -0.153 0.000 0.939 197 R CB 1.124 31.333 30.300 -0.151 0.000 1.179 197 R HN 0.708 nan 8.270 nan 0.000 0.472 198 L N -2.207 118.939 121.223 -0.129 0.000 4.757 198 L HA 0.320 4.661 4.340 0.001 0.000 0.477 198 L C 0.063 176.833 176.870 -0.168 0.000 0.932 198 L CA 0.206 54.978 54.840 -0.112 0.000 1.868 198 L CB 0.003 41.998 42.059 -0.106 0.000 1.883 198 L HN 0.565 nan 8.230 nan 0.000 0.620 199 D N -0.895 119.263 120.400 -0.404 0.000 2.430 199 D HA 0.329 4.969 4.640 0.001 0.000 0.289 199 D C 1.427 177.267 176.300 -0.766 0.000 1.215 199 D CA 0.530 54.287 54.000 -0.405 0.000 0.838 199 D CB 0.029 40.726 40.800 -0.173 0.000 1.290 199 D HN 0.427 nan 8.370 nan 0.000 0.521 200 G N 0.960 109.022 108.800 -1.231 0.000 2.153 200 G HA2 -0.362 3.598 3.960 0.001 0.000 0.252 200 G HA3 -0.362 3.598 3.960 0.001 0.000 0.252 200 G C 1.215 175.948 174.900 -0.277 0.000 0.994 200 G CA 1.156 45.732 45.100 -0.874 0.000 0.698 200 G HN 0.861 nan 8.290 nan 0.000 0.521 201 S N -1.874 113.706 115.700 -0.200 0.000 2.447 201 S HA 0.330 4.800 4.470 0.001 0.000 0.233 201 S C 0.945 175.555 174.600 0.016 0.000 1.006 201 S CA 1.151 59.310 58.200 -0.067 0.000 0.957 201 S CB 0.402 63.569 63.200 -0.054 0.000 0.773 201 S HN 0.954 nan 8.310 nan 0.000 0.507 202 V N 1.901 121.863 119.914 0.080 0.000 2.628 202 V HA 0.468 4.589 4.120 0.001 0.000 0.306 202 V C -0.813 175.417 176.094 0.227 0.000 1.045 202 V CA -0.984 61.415 62.300 0.164 0.000 0.905 202 V CB 1.757 33.724 31.823 0.239 0.000 0.997 202 V HN 0.280 nan 8.190 nan 0.000 0.436 203 D N 1.812 122.294 120.400 0.136 0.000 2.249 203 D HA 0.330 4.971 4.640 0.001 0.000 0.246 203 D C 0.004 176.375 176.300 0.117 0.000 1.114 203 D CA -0.055 54.025 54.000 0.133 0.000 0.854 203 D CB 0.901 41.715 40.800 0.022 0.000 1.132 203 D HN 0.342 nan 8.370 nan 0.000 0.461 204 F N 2.208 122.218 119.950 0.099 0.000 2.692 204 F HA 0.191 4.719 4.527 0.001 0.000 0.303 204 F C 1.243 177.145 175.800 0.171 0.000 1.114 204 F CA -0.155 57.964 58.000 0.199 0.000 1.361 204 F CB 0.093 39.250 39.000 0.261 0.000 1.063 204 F HN 0.216 nan 8.300 nan 0.000 0.550 205 K N 1.779 122.274 120.400 0.158 0.000 2.751 205 K HA 0.096 4.417 4.320 0.001 0.000 0.252 205 K C -0.340 176.323 176.600 0.105 0.000 1.277 205 K CA 0.154 56.532 56.287 0.151 0.000 1.226 205 K CB -0.548 31.987 32.500 0.058 0.000 1.658 205 K HN -0.229 nan 8.250 nan 0.000 0.303 206 K N 1.211 121.704 120.400 0.154 0.000 2.156 206 K HA 0.229 4.549 4.320 0.001 0.000 0.250 206 K C 0.140 176.966 176.600 0.377 0.000 0.955 206 K CA -0.850 55.426 56.287 -0.018 0.000 0.855 206 K CB 0.991 32.914 32.500 -0.962 0.000 1.101 206 K HN 0.519 nan 8.250 nan 0.000 0.434 207 N N -0.192 118.696 118.700 0.313 0.000 2.332 207 N HA -0.015 4.726 4.740 0.001 0.000 0.282 207 N C 1.089 176.717 175.510 0.196 0.000 1.288 207 N CA -0.233 52.938 53.050 0.201 0.000 0.949 207 N CB 0.069 38.645 38.487 0.149 0.000 1.108 207 N HN 0.675 nan 8.380 nan 0.000 0.542 208 W N -0.168 121.086 121.300 -0.075 0.000 2.353 208 W HA -0.168 4.493 4.660 0.001 0.000 0.319 208 W C 1.538 178.114 176.519 0.096 0.000 1.207 208 W CA 1.115 58.474 57.345 0.024 0.000 1.291 208 W CB -0.332 29.093 29.460 -0.057 0.000 1.159 208 W HN 0.432 nan 8.180 nan 0.000 0.478 209 I N 1.532 122.188 120.570 0.143 0.000 2.163 209 I HA -0.374 3.797 4.170 0.001 0.000 0.243 209 I C 2.558 178.663 176.117 -0.020 0.000 1.085 209 I CA 1.924 63.260 61.300 0.060 0.000 1.347 209 I CB -1.413 36.656 38.000 0.115 0.000 1.044 209 I HN 0.113 nan 8.210 nan 0.000 0.408 210 Q N -0.976 118.823 119.800 -0.000 0.000 2.124 210 Q HA -0.202 4.138 4.340 0.001 0.000 0.202 210 Q C 2.127 178.146 176.000 0.033 0.000 0.977 210 Q CA 1.601 57.382 55.803 -0.037 0.000 0.850 210 Q CB -0.278 28.344 28.738 -0.195 0.000 0.901 210 Q HN 0.527 nan 8.270 nan 0.000 0.429 211 Y N 0.574 120.833 120.300 -0.068 0.000 2.516 211 Y HA -0.068 4.483 4.550 0.001 0.000 0.291 211 Y C 2.231 177.962 175.900 -0.282 0.000 1.131 211 Y CA 0.839 58.882 58.100 -0.095 0.000 1.281 211 Y CB 0.277 38.583 38.460 -0.258 0.000 1.013 211 Y HN -0.025 nan 8.280 nan 0.000 0.554 212 K N -0.065 120.168 120.400 -0.278 0.000 2.128 212 K HA -0.074 4.246 4.320 0.001 0.000 0.202 212 K C 1.373 177.851 176.600 -0.202 0.000 1.050 212 K CA 1.080 57.136 56.287 -0.386 0.000 0.966 212 K CB 0.243 32.563 32.500 -0.301 0.000 0.759 212 K HN 0.076 nan 8.250 nan 0.000 0.454 213 E N 0.222 120.367 120.200 -0.092 0.000 2.400 213 E HA 0.109 4.460 4.350 0.001 0.000 0.195 213 E C 0.407 176.968 176.600 -0.065 0.000 1.012 213 E CA 0.722 57.080 56.400 -0.070 0.000 0.875 213 E CB 0.802 30.487 29.700 -0.025 0.000 0.859 213 E HN 0.502 nan 8.360 nan 0.000 0.498 214 G N 1.258 110.072 108.800 0.023 0.000 2.650 214 G HA2 -0.006 3.954 3.960 0.001 0.000 0.686 214 G HA3 -0.006 3.954 3.960 0.001 0.000 0.686 214 G C -0.566 174.395 174.900 0.102 0.000 1.205 214 G CA -0.430 44.679 45.100 0.014 0.000 0.781 214 G HN 0.149 nan 8.290 nan 0.000 0.648 215 F N -0.830 119.073 119.950 -0.078 0.000 2.779 215 F HA 0.930 5.458 4.527 0.001 0.000 0.316 215 F C 0.768 176.492 175.800 -0.127 0.000 1.164 215 F CA -0.116 57.781 58.000 -0.173 0.000 0.924 215 F CB 0.962 39.795 39.000 -0.279 0.000 1.348 215 F HN 2.538 nan 8.300 nan 0.000 0.467 216 G N 0.651 109.461 108.800 0.016 0.000 2.627 216 G HA2 0.183 4.143 3.960 0.001 0.000 0.214 216 G HA3 0.183 4.143 3.960 0.001 0.000 0.214 216 G C -1.992 172.769 174.900 -0.230 0.000 1.331 216 G CA -0.437 44.664 45.100 0.002 0.000 0.891 216 G HN 1.296 nan 8.290 nan 0.000 0.539 217 H N -1.315 117.785 119.070 0.051 0.000 2.637 217 H HA 0.686 5.242 4.556 0.001 0.000 0.363 217 H C 0.113 175.313 175.328 -0.214 0.000 1.131 217 H CA -0.698 55.306 56.048 -0.074 0.000 1.183 217 H CB 1.574 31.306 29.762 -0.051 0.000 1.637 217 H HN 0.535 nan 8.280 nan 0.000 0.531 218 L N 2.410 123.510 121.223 -0.205 0.000 2.289 218 L HA 0.505 4.845 4.340 0.001 0.000 0.285 218 L C -0.080 176.669 176.870 -0.201 0.000 1.049 218 L CA -0.531 54.090 54.840 -0.364 0.000 0.804 218 L CB 1.076 42.903 42.059 -0.387 0.000 1.195 218 L HN 0.677 nan 8.230 nan 0.000 0.428 219 S N 2.168 117.721 115.700 -0.244 0.000 2.570 219 S HA 0.560 5.031 4.470 0.001 0.000 0.286 219 S C -2.202 172.292 174.600 -0.176 0.000 1.099 219 S CA -1.281 56.811 58.200 -0.181 0.000 0.913 219 S CB 2.268 65.366 63.200 -0.170 0.000 1.085 219 S HN 0.447 nan 8.310 nan 0.000 0.480 220 P HA 0.073 nan 4.420 nan 0.000 0.241 220 P C 0.798 178.206 177.300 0.179 0.000 1.191 220 P CA 0.699 63.860 63.100 0.101 0.000 0.771 220 P CB -0.260 31.437 31.700 -0.005 0.000 0.929 221 T N -5.787 108.759 114.554 -0.013 0.000 3.182 221 T HA 0.389 4.740 4.350 0.001 0.000 0.277 221 T C 1.291 175.900 174.700 -0.152 0.000 1.013 221 T CA 0.209 62.308 62.100 -0.001 0.000 0.900 221 T CB -0.839 68.019 68.868 -0.016 0.000 1.098 221 T HN 0.123 nan 8.240 nan 0.000 0.543 222 G N 2.633 111.109 108.800 -0.540 0.000 2.422 222 G HA2 -0.296 3.664 3.960 0.001 0.000 0.301 222 G HA3 -0.296 3.664 3.960 0.001 0.000 0.301 222 G C 0.590 175.337 174.900 -0.254 0.000 0.981 222 G CA 0.781 45.486 45.100 -0.657 0.000 0.994 222 G HN 1.026 nan 8.290 nan 0.000 0.514 223 T N -3.109 111.337 114.554 -0.181 0.000 3.214 223 T HA 0.522 4.872 4.350 0.001 0.000 0.264 223 T C 0.458 175.109 174.700 -0.083 0.000 1.012 223 T CA 0.516 62.553 62.100 -0.106 0.000 0.901 223 T CB 1.131 69.950 68.868 -0.081 0.000 1.070 223 T HN 0.722 nan 8.240 nan 0.000 0.561 224 T N 1.943 116.455 114.554 -0.070 0.000 2.916 224 T HA 0.403 4.754 4.350 0.001 0.000 0.298 224 T C -1.021 173.743 174.700 0.107 0.000 1.031 224 T CA -0.786 61.314 62.100 -0.001 0.000 0.993 224 T CB 1.659 70.525 68.868 -0.004 0.000 1.045 224 T HN 0.533 nan 8.240 nan 0.000 0.454 225 E N 4.051 124.322 120.200 0.118 0.000 2.343 225 E HA 0.643 4.994 4.350 0.001 0.000 0.269 225 E C -0.604 176.202 176.600 0.344 0.000 1.047 225 E CA -0.690 55.818 56.400 0.180 0.000 0.874 225 E CB 0.968 30.734 29.700 0.109 0.000 1.033 225 E HN 0.572 nan 8.360 nan 0.000 0.409 226 F N -0.923 119.116 119.950 0.148 0.000 2.858 226 F HA 0.532 5.059 4.527 0.001 0.000 0.319 226 F C -2.219 173.610 175.800 0.049 0.000 1.166 226 F CA -1.383 56.611 58.000 -0.010 0.000 0.899 226 F CB 1.246 40.182 39.000 -0.107 0.000 1.332 226 F HN 0.643 nan 8.300 nan 0.000 0.461 227 W N 4.129 125.105 121.300 -0.539 0.000 2.781 227 W HA 0.453 5.113 4.660 0.001 0.000 0.333 227 W C -0.641 175.763 176.519 -0.191 0.000 1.047 227 W CA -0.919 56.067 57.345 -0.598 0.000 1.236 227 W CB 2.314 30.981 29.460 -1.322 0.000 1.394 227 W HN 0.866 nan 8.180 nan 0.000 0.466 228 L N 4.989 125.828 121.223 -0.641 0.000 2.156 228 L HA 0.291 4.632 4.340 0.001 0.000 0.208 228 L C 0.812 177.417 176.870 -0.441 0.000 1.095 228 L CA 2.358 57.008 54.840 -0.317 0.000 0.770 228 L CB -0.591 41.388 42.059 -0.132 0.000 0.914 228 L HN 0.707 nan 8.230 nan 0.000 0.439 229 G N -0.722 107.686 108.800 -0.653 0.000 3.400 229 G HA2 -0.199 3.761 3.960 0.001 0.000 0.679 229 G HA3 -0.199 3.761 3.960 0.001 0.000 0.679 229 G C 0.151 174.836 174.900 -0.359 0.000 1.239 229 G CA -0.022 44.922 45.100 -0.260 0.000 1.049 229 G HN 0.314 nan 8.290 nan 0.000 0.539 230 N N 0.278 118.743 118.700 -0.392 0.000 2.069 230 N HA -0.271 4.469 4.740 0.001 0.000 0.196 230 N C 2.026 177.098 175.510 -0.730 0.000 1.024 230 N CA 1.948 54.502 53.050 -0.827 0.000 0.869 230 N CB -0.018 37.392 38.487 -1.795 0.000 1.035 230 N HN 0.700 nan 8.380 nan 0.000 0.434 231 E N 1.381 121.247 120.200 -0.557 0.000 2.038 231 E HA -0.185 4.165 4.350 0.001 0.000 0.195 231 E C 1.532 178.053 176.600 -0.132 0.000 1.000 231 E CA 1.591 57.928 56.400 -0.104 0.000 0.803 231 E CB 0.066 29.757 29.700 -0.015 0.000 0.750 231 E HN 0.276 nan 8.360 nan 0.000 0.448 232 K N -0.100 120.104 120.400 -0.328 0.000 2.057 232 K HA -0.089 4.231 4.320 0.001 0.000 0.207 232 K C 2.299 178.756 176.600 -0.238 0.000 1.049 232 K CA 1.574 57.592 56.287 -0.449 0.000 0.931 232 K CB -0.273 31.711 32.500 -0.859 0.000 0.714 232 K HN 0.220 nan 8.250 nan 0.000 0.440 233 I N 0.618 121.023 120.570 -0.275 0.000 2.163 233 I HA -0.308 3.862 4.170 0.001 0.000 0.243 233 I C 2.657 178.716 176.117 -0.097 0.000 1.085 233 I CA 1.399 62.538 61.300 -0.269 0.000 1.347 233 I CB -0.463 37.292 38.000 -0.409 0.000 1.044 233 I HN 0.264 nan 8.210 nan 0.000 0.408 234 H N 1.844 120.843 119.070 -0.118 0.000 2.290 234 H HA -0.173 4.383 4.556 0.001 0.000 0.298 234 H C 2.118 177.446 175.328 -0.000 0.000 1.087 234 H CA 1.859 57.905 56.048 -0.003 0.000 1.291 234 H CB -0.589 29.266 29.762 0.155 0.000 1.369 234 H HN 0.192 nan 8.280 nan 0.000 0.492 235 L N -0.358 120.745 121.223 -0.200 0.000 2.043 235 L HA -0.216 4.124 4.340 0.001 0.000 0.212 235 L C 2.702 179.521 176.870 -0.086 0.000 1.075 235 L CA 1.811 56.526 54.840 -0.209 0.000 0.752 235 L CB -0.487 41.564 42.059 -0.013 0.000 0.891 235 L HN 0.327 nan 8.230 nan 0.000 0.432 236 I N -0.606 119.935 120.570 -0.049 0.000 2.277 236 I HA -0.186 3.984 4.170 0.001 0.000 0.243 236 I C 2.548 178.528 176.117 -0.229 0.000 1.094 236 I CA 1.249 62.493 61.300 -0.095 0.000 1.393 236 I CB -0.345 37.577 38.000 -0.129 0.000 1.078 236 I HN 0.246 nan 8.210 nan 0.000 0.417 237 S N -0.948 114.612 115.700 -0.233 0.000 2.595 237 S HA -0.027 4.444 4.470 0.001 0.000 0.235 237 S C 1.450 176.082 174.600 0.054 0.000 0.974 237 S CA 1.015 59.109 58.200 -0.176 0.000 0.942 237 S CB -0.389 62.772 63.200 -0.064 0.000 0.766 237 S HN 0.370 nan 8.310 nan 0.000 0.536 238 T N 1.322 115.905 114.554 0.048 0.000 2.954 238 T HA 0.153 4.504 4.350 0.001 0.000 0.252 238 T C 0.430 175.178 174.700 0.079 0.000 0.983 238 T CA -0.320 61.831 62.100 0.085 0.000 0.941 238 T CB 0.162 69.086 68.868 0.093 0.000 1.141 238 T HN 0.765 nan 8.240 nan 0.000 0.500 239 Q N 2.077 121.920 119.800 0.071 0.000 2.361 239 Q HA 0.272 4.612 4.340 0.001 0.000 0.276 239 Q C 0.968 177.037 176.000 0.113 0.000 1.022 239 Q CA 0.723 56.572 55.803 0.076 0.000 0.898 239 Q CB 0.336 29.120 28.738 0.076 0.000 1.246 239 Q HN 0.295 nan 8.270 nan 0.000 0.410 240 S N 1.019 116.762 115.700 0.073 0.000 2.314 240 S HA -0.386 4.084 4.470 0.001 0.000 0.232 240 S C 0.927 175.566 174.600 0.065 0.000 1.223 240 S CA 1.678 59.914 58.200 0.060 0.000 1.673 240 S CB -2.340 60.892 63.200 0.053 0.000 2.201 240 S HN 2.540 nan 8.310 nan 0.000 0.619 241 A N 0.117 122.995 122.820 0.096 0.000 2.667 241 A HA 0.042 4.362 4.320 0.001 0.000 0.298 241 A C 0.098 177.728 177.584 0.077 0.000 1.483 241 A CA 1.061 53.155 52.037 0.095 0.000 0.738 241 A CB -2.170 16.872 19.000 0.070 0.000 1.067 241 A HN 1.360 nan 8.150 nan 0.000 0.451 242 I N -0.123 120.490 120.570 0.071 0.000 2.418 242 I HA 0.366 4.537 4.170 0.001 0.000 0.287 242 I C -2.094 174.012 176.117 -0.018 0.000 1.008 242 I CA -2.702 58.605 61.300 0.012 0.000 1.104 242 I CB 1.060 39.035 38.000 -0.042 0.000 1.264 242 I HN 0.054 nan 8.210 nan 0.000 0.438 243 P HA -0.165 nan 4.420 nan 0.000 0.251 243 P C -1.344 175.980 177.300 0.040 0.000 1.105 243 P CA 1.140 64.308 63.100 0.114 0.000 0.775 243 P CB -0.235 31.634 31.700 0.282 0.000 0.689 244 Y N 2.084 122.465 120.300 0.136 0.000 2.409 244 Y HA 0.616 5.166 4.550 0.001 0.000 0.339 244 Y C 0.445 176.429 175.900 0.140 0.000 1.033 244 Y CA -0.735 57.459 58.100 0.157 0.000 1.094 244 Y CB 1.784 40.360 38.460 0.194 0.000 1.210 244 Y HN 0.335 nan 8.280 nan 0.000 0.456 245 A N 3.868 126.885 122.820 0.328 0.000 2.342 245 A HA 0.667 4.988 4.320 0.001 0.000 0.323 245 A C -1.785 175.936 177.584 0.228 0.000 1.125 245 A CA -0.683 51.479 52.037 0.209 0.000 0.785 245 A CB 0.905 20.046 19.000 0.236 0.000 1.221 245 A HN 0.681 nan 8.150 nan 0.000 0.463 246 L N 2.091 123.397 121.223 0.140 0.000 2.289 246 L HA 0.728 5.068 4.340 0.001 0.000 0.285 246 L C 0.157 177.119 176.870 0.153 0.000 1.049 246 L CA -0.175 54.660 54.840 -0.009 0.000 0.804 246 L CB 1.078 42.901 42.059 -0.392 0.000 1.195 246 L HN 0.740 nan 8.230 nan 0.000 0.428 247 R N 4.446 125.030 120.500 0.140 0.000 2.439 247 R HA 0.697 5.037 4.340 0.001 0.000 0.310 247 R C -1.809 174.395 176.300 -0.160 0.000 0.955 247 R CA -0.662 55.450 56.100 0.021 0.000 0.853 247 R CB 1.527 31.800 30.300 -0.045 0.000 1.171 247 R HN 0.593 nan 8.270 nan 0.000 0.449 248 V N 3.690 123.490 119.914 -0.191 0.000 2.617 248 V HA 0.385 4.505 4.120 0.001 0.000 0.298 248 V C -0.181 175.657 176.094 -0.427 0.000 1.048 248 V CA -0.475 61.612 62.300 -0.356 0.000 0.964 248 V CB 1.688 33.184 31.823 -0.546 0.000 1.004 248 V HN 0.817 nan 8.190 nan 0.000 0.466 249 E N 4.098 124.024 120.200 -0.457 0.000 2.260 249 E HA 0.503 4.854 4.350 0.001 0.000 0.266 249 E C -1.657 174.667 176.600 -0.460 0.000 0.887 249 E CA -0.733 55.403 56.400 -0.440 0.000 0.777 249 E CB 2.226 31.703 29.700 -0.372 0.000 1.205 249 E HN 0.276 nan 8.360 nan 0.000 0.414 250 L N 1.468 122.361 121.223 -0.550 0.000 2.303 250 L HA 0.586 4.927 4.340 0.001 0.000 0.266 250 L C -0.085 176.580 176.870 -0.341 0.000 1.011 250 L CA -0.557 53.992 54.840 -0.486 0.000 0.818 250 L CB 1.394 43.049 42.059 -0.673 0.000 1.326 250 L HN 0.674 nan 8.230 nan 0.000 0.435 251 E N 0.513 120.637 120.200 -0.128 0.000 2.343 251 E HA 0.239 4.589 4.350 0.001 0.000 0.288 251 E C -1.538 175.137 176.600 0.125 0.000 0.907 251 E CA -0.505 55.907 56.400 0.020 0.000 0.792 251 E CB 1.880 31.530 29.700 -0.084 0.000 1.275 251 E HN 0.735 nan 8.360 nan 0.000 0.402 252 D N 1.846 122.474 120.400 0.380 0.000 2.414 252 D HA 0.029 4.669 4.640 0.001 0.000 0.259 252 D C 0.374 176.745 176.300 0.119 0.000 1.269 252 D CA -0.193 54.050 54.000 0.405 0.000 1.028 252 D CB 0.296 41.365 40.800 0.447 0.000 1.093 252 D HN 0.477 nan 8.370 nan 0.000 0.545 253 W N -1.125 120.325 121.300 0.250 0.000 3.434 253 W HA 0.245 4.905 4.660 0.001 0.000 0.297 253 W C 0.829 177.423 176.519 0.126 0.000 1.295 253 W CA -0.344 57.084 57.345 0.139 0.000 1.731 253 W CB -0.461 29.054 29.460 0.091 0.000 1.070 253 W HN 0.266 nan 8.180 nan 0.000 0.726 254 N N -0.291 118.563 118.700 0.256 0.000 2.241 254 N HA 0.089 4.830 4.740 0.001 0.000 0.238 254 N C 1.291 176.867 175.510 0.110 0.000 1.244 254 N CA 0.722 53.872 53.050 0.166 0.000 0.880 254 N CB 0.905 39.473 38.487 0.134 0.000 1.179 254 N HN 0.152 nan 8.380 nan 0.000 0.513 255 G N 1.666 110.520 108.800 0.089 0.000 2.187 255 G HA2 -0.326 3.635 3.960 0.001 0.000 0.261 255 G HA3 -0.326 3.635 3.960 0.001 0.000 0.261 255 G C 0.092 175.039 174.900 0.077 0.000 1.000 255 G CA 0.225 45.359 45.100 0.056 0.000 0.718 255 G HN 0.315 nan 8.290 nan 0.000 0.519 256 R N 0.816 121.396 120.500 0.134 0.000 2.265 256 R HA 0.558 4.899 4.340 0.001 0.000 0.319 256 R C 0.914 177.378 176.300 0.274 0.000 1.006 256 R CA 0.257 56.467 56.100 0.183 0.000 0.880 256 R CB 1.037 31.448 30.300 0.184 0.000 1.077 256 R HN 0.370 nan 8.270 nan 0.000 0.454 257 T N -1.164 113.484 114.554 0.156 0.000 2.922 257 T HA 0.710 5.060 4.350 0.001 0.000 0.281 257 T C -0.175 174.472 174.700 -0.089 0.000 1.005 257 T CA -0.795 61.307 62.100 0.003 0.000 0.982 257 T CB 1.692 70.512 68.868 -0.080 0.000 1.158 257 T HN 0.581 nan 8.240 nan 0.000 0.566 258 S N -0.606 114.863 115.700 -0.385 0.000 2.602 258 S HA 0.500 4.970 4.470 0.001 0.000 0.301 258 S C -0.300 173.989 174.600 -0.518 0.000 1.091 258 S CA -0.426 57.488 58.200 -0.477 0.000 0.895 258 S CB 0.584 63.258 63.200 -0.877 0.000 1.090 258 S HN 1.384 nan 8.310 nan 0.000 0.449 259 T N -0.404 113.952 114.554 -0.330 0.000 2.902 259 T HA 0.936 5.286 4.350 0.001 0.000 0.287 259 T C 0.208 174.765 174.700 -0.239 0.000 1.048 259 T CA -0.531 61.389 62.100 -0.299 0.000 0.941 259 T CB 1.189 69.941 68.868 -0.194 0.000 1.432 259 T HN 2.415 nan 8.240 nan 0.000 0.586 260 A N 1.168 123.899 122.820 -0.149 0.000 2.483 260 A HA 0.526 4.847 4.320 0.001 0.000 0.315 260 A C -1.673 175.902 177.584 -0.014 0.000 1.027 260 A CA -0.944 51.123 52.037 0.049 0.000 0.996 260 A CB 0.286 19.348 19.000 0.103 0.000 1.288 260 A HN 0.822 nan 8.150 nan 0.000 0.371 261 D N 0.243 120.520 120.400 -0.205 0.000 2.340 261 D HA 0.770 5.410 4.640 0.001 0.000 0.243 261 D C -1.188 174.812 176.300 -0.501 0.000 0.988 261 D CA 0.002 53.885 54.000 -0.194 0.000 0.959 261 D CB 1.156 41.871 40.800 -0.141 0.000 1.226 261 D HN 0.440 nan 8.370 nan 0.000 0.509 262 Y N -0.083 120.196 120.300 -0.035 0.000 2.362 262 Y HA 0.527 5.078 4.550 0.001 0.000 0.326 262 Y C -0.383 175.409 175.900 -0.179 0.000 1.083 262 Y CA -1.220 56.829 58.100 -0.086 0.000 1.073 262 Y CB 1.751 40.179 38.460 -0.053 0.000 1.211 262 Y HN 0.486 nan 8.280 nan 0.000 0.433 263 A N 2.953 125.527 122.820 -0.411 0.000 2.316 263 A HA 0.663 4.983 4.320 0.001 0.000 0.284 263 A C 0.180 177.494 177.584 -0.449 0.000 1.115 263 A CA -0.519 51.013 52.037 -0.841 0.000 0.812 263 A CB 0.180 18.214 19.000 -1.611 0.000 1.064 263 A HN 0.948 nan 8.150 nan 0.000 0.489 264 M N 0.268 119.625 119.600 -0.407 0.000 2.353 264 M HA -0.163 4.317 4.480 0.001 0.000 0.202 264 M C -0.436 175.920 176.300 0.094 0.000 0.434 264 M CA 0.579 55.827 55.300 -0.086 0.000 0.477 264 M CB -1.940 30.625 32.600 -0.059 0.000 1.592 264 M HN 0.687 nan 8.290 nan 0.000 0.895 265 F N 2.332 122.301 119.950 0.033 0.000 2.429 265 F HA 0.637 5.165 4.527 0.001 0.000 0.348 265 F C 0.576 176.412 175.800 0.061 0.000 1.109 265 F CA 0.213 58.262 58.000 0.082 0.000 1.232 265 F CB 0.564 39.633 39.000 0.115 0.000 1.157 265 F HN 0.283 nan 8.300 nan 0.000 0.564 266 K N 3.973 123.771 120.400 -1.003 0.000 2.610 266 K HA 0.618 4.939 4.320 0.001 0.000 0.278 266 K C -2.589 173.529 176.600 -0.804 0.000 0.964 266 K CA -1.014 54.862 56.287 -0.684 0.000 0.859 266 K CB 1.638 34.009 32.500 -0.216 0.000 1.434 266 K HN 0.458 nan 8.250 nan 0.000 0.410 267 V N 1.321 120.974 119.914 -0.436 0.000 2.588 267 V HA 0.526 4.646 4.120 0.001 0.000 0.304 267 V C 0.547 176.578 176.094 -0.105 0.000 1.042 267 V CA -0.284 61.878 62.300 -0.230 0.000 0.877 267 V CB 1.684 33.468 31.823 -0.065 0.000 0.996 267 V HN 0.965 nan 8.190 nan 0.000 0.425 268 G N 4.960 113.677 108.800 -0.138 0.000 2.611 268 G HA2 0.500 4.460 3.960 0.001 0.000 0.273 268 G HA3 0.500 4.460 3.960 0.001 0.000 0.273 268 G C -2.438 172.028 174.900 -0.723 0.000 1.305 268 G CA -0.939 43.951 45.100 -0.350 0.000 1.010 268 G HN 0.556 nan 8.290 nan 0.000 0.509 269 P HA 0.109 nan 4.420 nan 0.000 0.275 269 P C 0.370 177.269 177.300 -0.669 0.000 1.266 269 P CA -0.206 62.516 63.100 -0.631 0.000 0.793 269 P CB 1.444 33.023 31.700 -0.201 0.000 1.074 270 E N 0.409 120.168 120.200 -0.735 0.000 2.204 270 E HA -0.162 4.189 4.350 0.001 0.000 0.195 270 E C 1.860 178.272 176.600 -0.312 0.000 0.990 270 E CA 1.120 57.024 56.400 -0.826 0.000 0.821 270 E CB -0.517 28.984 29.700 -0.331 0.000 0.750 270 E HN 0.460 nan 8.360 nan 0.000 0.477 271 A N 0.709 123.409 122.820 -0.200 0.000 2.125 271 A HA -0.162 4.159 4.320 0.001 0.000 0.219 271 A C 1.650 179.170 177.584 -0.107 0.000 1.156 271 A CA 1.589 53.559 52.037 -0.113 0.000 0.671 271 A CB -0.100 18.858 19.000 -0.071 0.000 0.794 271 A HN 0.237 nan 8.150 nan 0.000 0.459 272 D N -0.917 119.397 120.400 -0.144 0.000 2.402 272 D HA 0.106 4.747 4.640 0.001 0.000 0.216 272 D C -0.113 176.173 176.300 -0.022 0.000 1.128 272 D CA 0.014 53.966 54.000 -0.080 0.000 0.833 272 D CB -0.045 40.703 40.800 -0.086 0.000 0.971 272 D HN 0.069 nan 8.370 nan 0.000 0.503 273 K N 0.231 120.606 120.400 -0.041 0.000 3.071 273 K HA -0.266 4.054 4.320 0.001 0.000 0.265 273 K C -0.465 176.356 176.600 0.368 0.000 1.060 273 K CA 0.452 56.850 56.287 0.184 0.000 0.767 273 K CB -3.011 29.593 32.500 0.175 0.000 1.241 273 K HN 0.446 nan 8.250 nan 0.000 0.486 274 Y N -1.704 118.730 120.300 0.223 0.000 3.305 274 Y HA -0.315 4.236 4.550 0.001 0.000 0.212 274 Y C 1.073 177.169 175.900 0.327 0.000 1.248 274 Y CA 1.254 59.457 58.100 0.172 0.000 1.359 274 Y CB -1.834 36.692 38.460 0.111 0.000 1.407 274 Y HN 0.428 nan 8.280 nan 0.000 0.572 275 R N 0.979 121.648 120.500 0.281 0.000 2.697 275 R HA 0.276 4.617 4.340 0.001 0.000 0.265 275 R C -0.071 176.262 176.300 0.054 0.000 1.009 275 R CA -0.268 55.965 56.100 0.221 0.000 1.099 275 R CB 0.333 30.678 30.300 0.074 0.000 0.965 275 R HN 0.366 nan 8.270 nan 0.000 0.428 276 L N 3.442 124.580 121.223 -0.142 0.000 2.307 276 L HA 0.527 4.868 4.340 0.001 0.000 0.284 276 L C -1.083 175.539 176.870 -0.413 0.000 1.023 276 L CA 0.150 54.633 54.840 -0.594 0.000 0.810 276 L CB 2.015 43.281 42.059 -1.323 0.000 1.231 276 L HN 0.895 nan 8.230 nan 0.000 0.423 277 T N 1.567 115.872 114.554 -0.414 0.000 2.932 277 T HA 0.667 5.017 4.350 0.001 0.000 0.318 277 T C -1.069 173.532 174.700 -0.164 0.000 1.265 277 T CA -0.568 61.367 62.100 -0.275 0.000 1.036 277 T CB 1.203 69.946 68.868 -0.207 0.000 1.209 277 T HN 0.770 nan 8.240 nan 0.000 0.484 278 Y N -0.104 120.125 120.300 -0.120 0.000 2.562 278 Y HA 0.850 5.400 4.550 0.001 0.000 0.345 278 Y C 0.855 176.791 175.900 0.060 0.000 1.045 278 Y CA -1.107 56.993 58.100 0.001 0.000 1.028 278 Y CB 1.070 39.617 38.460 0.146 0.000 1.297 278 Y HN 0.771 nan 8.280 nan 0.000 0.463 279 A N 2.190 125.112 122.820 0.169 0.000 1.855 279 A HA 0.212 4.533 4.320 0.001 0.000 0.215 279 A C -0.159 177.663 177.584 0.397 0.000 1.191 279 A CA 2.195 54.348 52.037 0.193 0.000 0.613 279 A CB -0.731 18.404 19.000 0.225 0.000 0.829 279 A HN 1.140 nan 8.150 nan 0.000 0.442 280 Y N -5.589 114.969 120.300 0.430 0.000 2.702 280 Y HA 0.556 5.107 4.550 0.001 0.000 0.336 280 Y C -0.951 175.294 175.900 0.574 0.000 1.203 280 Y CA -2.445 55.958 58.100 0.505 0.000 1.072 280 Y CB 0.160 38.782 38.460 0.270 0.000 1.327 280 Y HN 0.133 nan 8.280 nan 0.000 0.456 281 F N 3.062 123.314 119.950 0.505 0.000 2.444 281 F HA 0.774 5.302 4.527 0.001 0.000 0.360 281 F C 0.360 176.231 175.800 0.118 0.000 1.106 281 F CA -0.262 57.754 58.000 0.025 0.000 1.170 281 F CB 0.238 39.278 39.000 0.066 0.000 1.113 281 F HN 0.912 nan 8.300 nan 0.000 0.521 282 A N 5.160 127.589 122.820 -0.652 0.000 2.768 282 A HA 0.643 4.964 4.320 0.001 0.000 0.239 282 A C 1.233 178.280 177.584 -0.896 0.000 1.794 282 A CA -0.034 51.758 52.037 -0.408 0.000 0.853 282 A CB -1.062 17.817 19.000 -0.201 0.000 1.725 282 A HN 0.965 nan 8.150 nan 0.000 0.648 283 G N -1.663 106.860 108.800 -0.461 0.000 2.313 283 G HA2 0.491 4.452 3.960 0.001 0.000 0.283 283 G HA3 0.491 4.452 3.960 0.001 0.000 0.283 283 G C 0.785 175.425 174.900 -0.434 0.000 1.476 283 G CA 0.618 45.493 45.100 -0.376 0.000 1.054 283 G HN 2.366 nan 8.290 nan 0.000 0.550 284 G N -1.218 107.501 108.800 -0.134 0.000 3.055 284 G HA2 0.068 4.029 3.960 0.001 0.000 0.686 284 G HA3 0.068 4.029 3.960 0.001 0.000 0.686 284 G C 0.193 175.163 174.900 0.118 0.000 1.087 284 G CA 0.606 45.696 45.100 -0.016 0.000 0.779 284 G HN 1.090 nan 8.290 nan 0.000 0.599 285 D N 0.662 121.097 120.400 0.057 0.000 2.339 285 D HA 0.238 4.879 4.640 0.001 0.000 0.217 285 D C 1.831 178.202 176.300 0.118 0.000 1.050 285 D CA 0.980 55.045 54.000 0.107 0.000 0.856 285 D CB 0.221 41.075 40.800 0.090 0.000 0.922 285 D HN 0.918 nan 8.370 nan 0.000 0.518 286 A N 0.683 123.506 122.820 0.005 0.000 2.072 286 A HA 0.465 4.785 4.320 0.001 0.000 0.216 286 A C 1.358 179.139 177.584 0.327 0.000 1.156 286 A CA 0.833 52.823 52.037 -0.077 0.000 0.701 286 A CB -0.428 18.283 19.000 -0.481 0.000 0.816 286 A HN 0.604 nan 8.150 nan 0.000 0.458 287 G N -0.348 108.634 108.800 0.302 0.000 2.907 287 G HA2 -0.017 3.944 3.960 0.001 0.000 0.686 287 G HA3 -0.017 3.944 3.960 0.001 0.000 0.686 287 G C -0.751 174.063 174.900 -0.143 0.000 1.115 287 G CA -0.137 45.030 45.100 0.111 0.000 0.760 287 G HN 0.306 nan 8.290 nan 0.000 0.620 288 D N 1.586 121.511 120.400 -0.792 0.000 2.482 288 D HA 0.424 5.065 4.640 0.001 0.000 0.244 288 D C 1.536 177.678 176.300 -0.263 0.000 1.242 288 D CA 0.818 54.362 54.000 -0.759 0.000 1.097 288 D CB 0.250 40.483 40.800 -0.944 0.000 1.109 288 D HN 0.908 nan 8.370 nan 0.000 0.510 289 A N 3.346 125.896 122.820 -0.450 0.000 2.066 289 A HA -0.096 4.225 4.320 0.001 0.000 0.218 289 A C 1.612 179.113 177.584 -0.139 0.000 1.157 289 A CA 0.353 51.981 52.037 -0.683 0.000 0.670 289 A CB -0.423 17.405 19.000 -1.953 0.000 0.804 289 A HN 0.481 nan 8.150 nan 0.000 0.453 290 F N 0.254 120.211 119.950 0.012 0.000 2.451 290 F HA -0.042 4.486 4.527 0.001 0.000 0.299 290 F C 1.697 177.681 175.800 0.305 0.000 1.101 290 F CA 0.973 59.134 58.000 0.269 0.000 1.436 290 F CB -0.532 38.494 39.000 0.044 0.000 1.074 290 F HN 0.318 nan 8.300 nan 0.000 0.553 291 D N -0.397 120.248 120.400 0.408 0.000 2.349 291 D HA 0.232 4.873 4.640 0.001 0.000 0.224 291 D C 0.972 177.382 176.300 0.183 0.000 1.029 291 D CA 1.021 55.204 54.000 0.305 0.000 0.879 291 D CB 0.023 40.963 40.800 0.233 0.000 0.906 291 D HN 0.272 nan 8.370 nan 0.000 0.528 292 G N -0.693 108.204 108.800 0.161 0.000 2.699 292 G HA2 -0.019 3.941 3.960 0.001 0.000 0.686 292 G HA3 -0.019 3.941 3.960 0.001 0.000 0.686 292 G C -0.941 174.071 174.900 0.186 0.000 1.301 292 G CA -0.432 44.734 45.100 0.111 0.000 0.816 292 G HN 0.226 nan 8.290 nan 0.000 0.595 293 F N 0.436 120.381 119.950 -0.008 0.000 2.631 293 F HA 0.603 5.131 4.527 0.001 0.000 0.308 293 F C -1.077 174.621 175.800 -0.169 0.000 1.097 293 F CA -1.073 56.823 58.000 -0.173 0.000 0.952 293 F CB 2.232 40.987 39.000 -0.409 0.000 1.307 293 F HN 0.528 nan 8.300 nan 0.000 0.450 294 D N 4.162 123.926 120.400 -1.060 0.000 2.428 294 D HA 0.177 4.817 4.640 0.001 0.000 0.221 294 D C 0.340 176.208 176.300 -0.720 0.000 1.123 294 D CA 0.072 53.690 54.000 -0.636 0.000 0.869 294 D CB 0.477 41.002 40.800 -0.459 0.000 1.032 294 D HN 0.443 nan 8.370 nan 0.000 0.506 295 F N 1.314 121.176 119.950 -0.146 0.000 2.811 295 F HA 0.134 4.661 4.527 0.001 0.000 0.301 295 F C 2.250 178.041 175.800 -0.015 0.000 1.151 295 F CA 0.512 58.519 58.000 0.012 0.000 1.412 295 F CB 0.250 39.276 39.000 0.044 0.000 1.113 295 F HN 0.651 nan 8.300 nan 0.000 0.579 296 G N 0.207 109.042 108.800 0.059 0.000 2.498 296 G HA2 -0.429 3.531 3.960 0.001 0.000 0.229 296 G HA3 -0.429 3.531 3.960 0.001 0.000 0.229 296 G C 1.104 176.047 174.900 0.072 0.000 1.156 296 G CA 0.577 45.702 45.100 0.041 0.000 0.680 296 G HN 0.295 nan 8.290 nan 0.000 0.512 297 D N 1.192 121.659 120.400 0.112 0.000 2.263 297 D HA 0.095 4.736 4.640 0.001 0.000 0.193 297 D C 0.963 177.305 176.300 0.071 0.000 1.013 297 D CA 2.078 56.133 54.000 0.091 0.000 0.892 297 D CB -0.044 40.807 40.800 0.085 0.000 0.909 297 D HN 0.754 nan 8.370 nan 0.000 0.449 298 D N -4.267 116.178 120.400 0.075 0.000 2.622 298 D HA 0.202 4.843 4.640 0.001 0.000 0.255 298 D C -2.319 174.019 176.300 0.064 0.000 1.246 298 D CA -1.239 52.804 54.000 0.071 0.000 0.795 298 D CB 1.656 42.511 40.800 0.092 0.000 1.369 298 D HN -0.341 nan 8.370 nan 0.000 0.425 299 P HA 0.009 nan 4.420 nan 0.000 0.225 299 P C 0.813 178.129 177.300 0.026 0.000 1.156 299 P CA 0.708 63.822 63.100 0.024 0.000 0.787 299 P CB 0.185 31.895 31.700 0.015 0.000 0.802 300 S N -1.449 114.293 115.700 0.070 0.000 2.489 300 S HA -0.111 4.360 4.470 0.001 0.000 0.228 300 S C 1.540 176.189 174.600 0.081 0.000 0.995 300 S CA 0.704 58.926 58.200 0.036 0.000 0.934 300 S CB -1.111 62.179 63.200 0.150 0.000 0.771 300 S HN 0.018 nan 8.310 nan 0.000 0.522 301 D N 2.588 123.087 120.400 0.166 0.000 2.191 301 D HA -0.198 4.443 4.640 0.001 0.000 0.190 301 D C 1.781 178.158 176.300 0.128 0.000 1.007 301 D CA 1.827 55.940 54.000 0.189 0.000 0.865 301 D CB -0.427 40.501 40.800 0.213 0.000 0.929 301 D HN 0.422 nan 8.370 nan 0.000 0.447 302 K N 0.347 120.777 120.400 0.050 0.000 2.034 302 K HA -0.194 4.127 4.320 0.001 0.000 0.214 302 K C 1.995 178.589 176.600 -0.010 0.000 1.051 302 K CA 1.199 57.490 56.287 0.006 0.000 0.931 302 K CB -0.949 31.526 32.500 -0.042 0.000 0.715 302 K HN 0.224 nan 8.250 nan 0.000 0.446 303 F N 0.170 120.039 119.950 -0.136 0.000 2.074 303 F HA -0.022 4.506 4.527 0.001 0.000 0.293 303 F C 1.580 177.325 175.800 -0.092 0.000 1.116 303 F CA 1.133 59.023 58.000 -0.183 0.000 1.212 303 F CB -0.901 37.867 39.000 -0.387 0.000 0.998 303 F HN -0.004 nan 8.300 nan 0.000 0.471 304 F N 1.313 120.833 119.950 -0.716 0.000 2.500 304 F HA -0.145 4.382 4.527 0.001 0.000 0.294 304 F C 2.152 177.610 175.800 -0.570 0.000 1.101 304 F CA 1.376 58.929 58.000 -0.744 0.000 1.484 304 F CB -1.818 37.031 39.000 -0.251 0.000 1.110 304 F HN 0.267 nan 8.300 nan 0.000 0.603 305 T N -4.438 109.939 114.554 -0.296 0.000 3.132 305 T HA 0.213 4.564 4.350 0.001 0.000 0.274 305 T C 0.562 175.024 174.700 -0.397 0.000 1.011 305 T CA 0.099 62.069 62.100 -0.216 0.000 0.899 305 T CB -0.477 68.458 68.868 0.112 0.000 1.089 305 T HN 0.112 nan 8.240 nan 0.000 0.543 306 S N 0.729 116.163 115.700 -0.445 0.000 2.610 306 S HA 0.404 4.875 4.470 0.001 0.000 0.273 306 S C 0.154 174.513 174.600 -0.402 0.000 1.274 306 S CA -0.466 57.577 58.200 -0.261 0.000 1.023 306 S CB 0.795 63.966 63.200 -0.048 0.000 0.962 306 S HN 0.488 nan 8.310 nan 0.000 0.523 307 H N -0.148 119.008 119.070 0.143 0.000 3.046 307 H HA 0.373 4.930 4.556 0.001 0.000 0.262 307 H C 0.179 175.433 175.328 -0.123 0.000 1.044 307 H CA -0.379 55.687 56.048 0.031 0.000 1.209 307 H CB 0.055 29.826 29.762 0.015 0.000 1.507 307 H HN 0.548 nan 8.280 nan 0.000 0.507 308 N N 1.161 119.884 118.700 0.037 0.000 2.454 308 N HA 0.084 4.825 4.740 0.001 0.000 0.260 308 N C 1.264 176.722 175.510 -0.087 0.000 1.218 308 N CA 1.420 54.396 53.050 -0.124 0.000 0.904 308 N CB 0.591 38.879 38.487 -0.333 0.000 1.065 308 N HN 0.649 nan 8.380 nan 0.000 0.462 309 G N 2.514 111.237 108.800 -0.129 0.000 2.179 309 G HA2 -0.238 3.723 3.960 0.001 0.000 0.260 309 G HA3 -0.238 3.723 3.960 0.001 0.000 0.260 309 G C 0.210 175.125 174.900 0.025 0.000 0.977 309 G CA 0.234 45.303 45.100 -0.052 0.000 0.641 309 G HN 0.515 nan 8.290 nan 0.000 0.533 310 M N 0.709 120.338 119.600 0.047 0.000 2.255 310 M HA 0.382 4.862 4.480 0.001 0.000 0.336 310 M C 0.862 177.310 176.300 0.247 0.000 1.135 310 M CA -0.000 55.395 55.300 0.158 0.000 1.145 310 M CB 0.626 33.361 32.600 0.225 0.000 1.473 310 M HN 0.306 nan 8.290 nan 0.000 0.462 311 Q N 0.327 120.287 119.800 0.267 0.000 2.212 311 Q HA 0.411 4.751 4.340 0.001 0.000 0.238 311 Q C -0.995 175.249 176.000 0.406 0.000 0.955 311 Q CA -0.565 55.442 55.803 0.339 0.000 0.906 311 Q CB 1.288 30.157 28.738 0.219 0.000 1.215 311 Q HN 0.470 nan 8.270 nan 0.000 0.478 312 F N 0.636 120.786 119.950 0.333 0.000 2.418 312 F HA 0.153 4.681 4.527 0.001 0.000 0.341 312 F C -0.308 175.605 175.800 0.188 0.000 1.120 312 F CA 0.433 58.471 58.000 0.063 0.000 1.232 312 F CB 0.889 39.828 39.000 -0.102 0.000 1.175 312 F HN 0.290 nan 8.300 nan 0.000 0.569 313 S N 1.983 117.364 115.700 -0.532 0.000 2.548 313 S HA 0.607 5.078 4.470 0.001 0.000 0.276 313 S C -0.706 173.761 174.600 -0.222 0.000 1.129 313 S CA -0.837 57.273 58.200 -0.150 0.000 0.931 313 S CB 1.786 64.922 63.200 -0.106 0.000 1.068 313 S HN 0.772 nan 8.310 nan 0.000 0.480 314 T N -0.775 113.802 114.554 0.037 0.000 2.901 314 T HA 0.507 4.858 4.350 0.001 0.000 0.293 314 T C 1.233 175.928 174.700 -0.008 0.000 1.084 314 T CA -1.118 60.987 62.100 0.008 0.000 1.008 314 T CB 0.917 69.841 68.868 0.094 0.000 1.170 314 T HN 0.829 nan 8.240 nan 0.000 0.509 315 W N 1.905 123.245 121.300 0.066 0.000 2.331 315 W HA -0.116 4.545 4.660 0.001 0.000 0.291 315 W C 0.140 176.690 176.519 0.051 0.000 1.214 315 W CA 1.764 59.141 57.345 0.053 0.000 1.228 315 W CB -0.922 28.570 29.460 0.053 0.000 1.135 315 W HN 0.738 nan 8.180 nan 0.000 0.537 316 D N -0.222 119.557 120.400 -1.034 0.000 2.460 316 D HA 0.062 4.703 4.640 0.001 0.000 0.229 316 D C -0.354 175.670 176.300 -0.461 0.000 1.170 316 D CA -0.151 53.270 54.000 -0.965 0.000 0.827 316 D CB -0.975 38.861 40.800 -1.608 0.000 0.973 316 D HN 0.011 nan 8.370 nan 0.000 0.496 317 N N 0.833 119.363 118.700 -0.282 0.000 3.321 317 N HA -0.017 4.723 4.740 0.001 0.000 0.217 317 N C -0.451 174.969 175.510 -0.150 0.000 1.405 317 N CA -0.220 52.664 53.050 -0.276 0.000 0.799 317 N CB 1.140 39.378 38.487 -0.414 0.000 1.619 317 N HN -0.155 nan 8.380 nan 0.000 0.648 318 D N 1.210 121.533 120.400 -0.128 0.000 1.872 318 D HA -0.055 4.586 4.640 0.001 0.000 0.274 318 D C 0.212 176.485 176.300 -0.045 0.000 1.117 318 D CA 1.631 55.590 54.000 -0.070 0.000 0.998 318 D CB 0.182 40.937 40.800 -0.075 0.000 1.521 318 D HN 0.765 nan 8.370 nan 0.000 0.549 319 N N 0.134 118.808 118.700 -0.044 0.000 2.878 319 N HA -0.172 4.568 4.740 0.001 0.000 0.247 319 N C -0.787 174.751 175.510 0.046 0.000 1.021 319 N CA 0.781 53.830 53.050 -0.001 0.000 0.873 319 N CB -0.995 37.502 38.487 0.016 0.000 1.128 319 N HN 0.362 nan 8.380 nan 0.000 0.571 320 D N -0.063 120.363 120.400 0.043 0.000 2.387 320 D HA 0.258 4.899 4.640 0.001 0.000 0.255 320 D C 0.879 177.235 176.300 0.092 0.000 1.081 320 D CA -0.574 53.478 54.000 0.088 0.000 0.994 320 D CB 0.824 41.690 40.800 0.109 0.000 1.127 320 D HN -0.226 nan 8.370 nan 0.000 0.513 321 K N -0.175 120.306 120.400 0.134 0.000 2.296 321 K HA 0.039 4.359 4.320 0.001 0.000 0.200 321 K C 0.476 177.155 176.600 0.132 0.000 1.048 321 K CA -0.101 56.277 56.287 0.152 0.000 0.966 321 K CB -0.456 32.188 32.500 0.240 0.000 0.754 321 K HN 0.448 nan 8.250 nan 0.000 0.466 322 F N 3.865 123.768 119.950 -0.079 0.000 2.471 322 F HA -0.013 4.514 4.527 0.001 0.000 0.353 322 F C 1.135 176.879 175.800 -0.093 0.000 1.113 322 F CA -1.344 56.570 58.000 -0.144 0.000 1.262 322 F CB 0.708 39.613 39.000 -0.157 0.000 1.146 322 F HN 0.064 nan 8.300 nan 0.000 0.578 323 E N 3.320 123.307 120.200 -0.355 0.000 2.296 323 E HA 0.204 4.554 4.350 0.001 0.000 0.196 323 E C 0.580 176.645 176.600 -0.891 0.000 1.143 323 E CA 0.505 56.623 56.400 -0.471 0.000 1.145 323 E CB -0.372 29.213 29.700 -0.192 0.000 1.215 323 E HN 0.796 nan 8.360 nan 0.000 0.447 324 G N 1.088 108.912 108.800 -1.627 0.000 4.490 324 G HA2 0.009 3.970 3.960 0.001 0.000 0.233 324 G HA3 0.009 3.970 3.960 0.001 0.000 0.233 324 G C -0.108 174.422 174.900 -0.616 0.000 1.027 324 G CA -0.353 44.037 45.100 -1.183 0.000 0.829 324 G HN 0.314 nan 8.290 nan 0.000 0.343 325 N N -0.611 117.838 118.700 -0.418 0.000 2.413 325 N HA -0.192 4.549 4.740 0.001 0.000 0.282 325 N C 1.209 176.835 175.510 0.194 0.000 1.368 325 N CA 0.101 53.137 53.050 -0.022 0.000 0.627 325 N CB -0.992 37.492 38.487 -0.006 0.000 0.899 325 N HN 0.170 nan 8.380 nan 0.000 0.517 326 c N 2.150 120.921 118.600 0.286 0.000 2.462 326 c HA -0.052 4.518 4.570 0.001 0.000 0.278 326 c C 2.879 177.066 174.090 0.162 0.000 1.253 326 c CA 1.055 57.517 56.329 0.221 0.000 1.713 326 c CB -1.577 41.027 42.510 0.157 0.000 2.049 326 c HN 0.914 nan 8.230 nan 0.000 0.477 327 A N 1.102 124.005 122.820 0.138 0.000 1.915 327 A HA -0.320 4.000 4.320 0.001 0.000 0.220 327 A C 2.003 179.701 177.584 0.191 0.000 1.198 327 A CA 2.643 54.760 52.037 0.132 0.000 0.647 327 A CB -0.785 18.258 19.000 0.072 0.000 0.825 327 A HN 0.676 nan 8.150 nan 0.000 0.456 328 E N -0.139 120.187 120.200 0.209 0.000 2.051 328 E HA -0.225 4.126 4.350 0.001 0.000 0.192 328 E C 2.144 178.847 176.600 0.171 0.000 0.991 328 E CA 2.004 58.542 56.400 0.229 0.000 0.799 328 E CB -0.377 29.449 29.700 0.210 0.000 0.748 328 E HN 0.750 nan 8.360 nan 0.000 0.449 329 Q N -0.132 119.773 119.800 0.175 0.000 1.967 329 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 329 Q C 1.693 177.804 176.000 0.185 0.000 0.985 329 Q CA 1.546 57.460 55.803 0.185 0.000 0.839 329 Q CB -0.189 28.675 28.738 0.210 0.000 0.906 329 Q HN 0.321 nan 8.270 nan 0.000 0.423 330 D N -0.313 120.192 120.400 0.175 0.000 2.378 330 D HA 0.050 4.691 4.640 0.001 0.000 0.227 330 D C 0.197 176.623 176.300 0.210 0.000 1.012 330 D CA 0.823 54.938 54.000 0.192 0.000 0.905 330 D CB -0.244 40.633 40.800 0.129 0.000 0.895 330 D HN 0.435 nan 8.370 nan 0.000 0.532 331 G N 0.973 109.880 108.800 0.179 0.000 2.342 331 G HA2 -0.090 3.871 3.960 0.001 0.000 0.267 331 G HA3 -0.090 3.871 3.960 0.001 0.000 0.267 331 G C 0.261 175.261 174.900 0.168 0.000 0.922 331 G CA 0.741 45.936 45.100 0.158 0.000 1.342 331 G HN 0.593 nan 8.290 nan 0.000 0.430 332 S N -0.467 115.337 115.700 0.174 0.000 2.682 332 S HA 0.853 5.324 4.470 0.001 0.000 0.280 332 S C -0.147 174.435 174.600 -0.030 0.000 1.207 332 S CA 0.148 58.435 58.200 0.146 0.000 0.987 332 S CB 1.096 64.323 63.200 0.045 0.000 1.263 332 S HN 2.042 nan 8.310 nan 0.000 0.494 333 G N -0.030 108.586 108.800 -0.305 0.000 2.683 333 G HA2 0.614 4.575 3.960 0.001 0.000 0.299 333 G HA3 0.614 4.575 3.960 0.001 0.000 0.299 333 G C -1.449 173.061 174.900 -0.651 0.000 1.432 333 G CA -0.519 44.005 45.100 -0.960 0.000 0.978 333 G HN 0.683 nan 8.290 nan 0.000 0.513 334 W N 2.569 123.052 121.300 -1.362 0.000 2.881 334 W HA 0.376 5.037 4.660 0.001 0.000 0.380 334 W C -1.587 174.175 176.519 -1.262 0.000 1.170 334 W CA -1.250 55.395 57.345 -1.167 0.000 1.171 334 W CB 1.395 30.666 29.460 -0.315 0.000 1.464 334 W HN 0.526 nan 8.180 nan 0.000 0.574 335 W N 3.815 124.751 121.300 -0.608 0.000 2.292 335 W HA 0.419 5.080 4.660 0.001 0.000 0.352 335 W C 0.052 176.648 176.519 0.129 0.000 0.962 335 W CA -0.797 56.399 57.345 -0.249 0.000 1.496 335 W CB -0.414 28.916 29.460 -0.217 0.000 1.381 335 W HN -0.257 nan 8.180 nan 0.000 0.363 336 M N 2.754 122.518 119.600 0.274 0.000 2.227 336 M HA 0.218 4.699 4.480 0.001 0.000 0.316 336 M C 0.267 176.709 176.300 0.236 0.000 1.144 336 M CA -0.394 55.101 55.300 0.324 0.000 1.121 336 M CB 0.901 33.626 32.600 0.207 0.000 1.440 336 M HN 0.464 nan 8.290 nan 0.000 0.473 337 N N 0.960 119.746 118.700 0.144 0.000 2.824 337 N HA 0.117 4.858 4.740 0.001 0.000 0.224 337 N C -0.936 174.570 175.510 -0.007 0.000 1.418 337 N CA -0.162 52.925 53.050 0.060 0.000 0.743 337 N CB 0.295 38.730 38.487 -0.087 0.000 1.395 337 N HN 0.579 nan 8.380 nan 0.000 0.548 338 K N 1.788 122.203 120.400 0.024 0.000 3.071 338 K HA -0.226 4.094 4.320 0.001 0.000 0.265 338 K C -0.386 176.052 176.600 -0.269 0.000 1.060 338 K CA 1.219 57.416 56.287 -0.149 0.000 0.767 338 K CB -2.258 29.986 32.500 -0.427 0.000 1.241 338 K HN 0.841 nan 8.250 nan 0.000 0.486 339 c N -4.070 114.467 118.600 -0.105 0.000 0.168 339 c HA -0.129 4.441 4.570 0.001 0.000 0.017 339 c C 0.257 174.392 174.090 0.075 0.000 0.171 339 c CA 0.292 56.572 56.329 -0.082 0.000 0.499 339 c CB -1.391 40.900 42.510 -0.364 0.000 3.212 339 c HN 1.131 nan 8.230 nan 0.000 1.118 340 H N -1.020 118.029 119.070 -0.035 0.000 2.943 340 H HA 0.835 5.392 4.556 0.001 0.000 0.323 340 H C -0.074 175.326 175.328 0.120 0.000 1.296 340 H CA -0.078 56.132 56.048 0.270 0.000 1.155 340 H CB 1.237 31.211 29.762 0.353 0.000 1.882 340 H HN 1.348 nan 8.280 nan 0.000 0.553 341 A N -0.193 122.958 122.820 0.550 0.000 2.150 341 A HA 0.512 4.833 4.320 0.001 0.000 0.191 341 A C 0.781 178.536 177.584 0.285 0.000 1.591 341 A CA 0.423 52.732 52.037 0.453 0.000 1.142 341 A CB 0.036 19.293 19.000 0.427 0.000 1.326 341 A HN 0.986 nan 8.150 nan 0.000 0.470 342 G N -0.704 108.315 108.800 0.366 0.000 2.609 342 G HA2 0.532 4.493 3.960 0.001 0.000 0.308 342 G HA3 0.532 4.493 3.960 0.001 0.000 0.308 342 G C -1.163 173.822 174.900 0.141 0.000 1.369 342 G CA -0.108 45.069 45.100 0.129 0.000 0.958 342 G HN 0.305 nan 8.290 nan 0.000 0.499 343 H N 4.089 123.002 119.070 -0.261 0.000 2.562 343 H HA 0.140 4.697 4.556 0.001 0.000 0.230 343 H C 0.309 175.117 175.328 -0.866 0.000 1.415 343 H CA -0.431 55.016 56.048 -1.002 0.000 1.454 343 H CB 0.764 29.932 29.762 -0.990 0.000 1.716 343 H HN 0.376 nan 8.280 nan 0.000 0.538 344 L N 1.361 121.876 121.223 -1.180 0.000 2.610 344 L HA 0.019 4.359 4.340 0.001 0.000 0.232 344 L C 0.449 176.915 176.870 -0.672 0.000 1.149 344 L CA 0.462 54.905 54.840 -0.661 0.000 0.872 344 L CB -0.146 41.800 42.059 -0.189 0.000 0.992 344 L HN 0.335 nan 8.230 nan 0.000 0.447 345 N N -0.009 118.122 118.700 -0.948 0.000 2.291 345 N HA 0.143 4.884 4.740 0.001 0.000 0.244 345 N C 0.684 175.832 175.510 -0.603 0.000 1.216 345 N CA 0.000 52.717 53.050 -0.555 0.000 0.879 345 N CB 0.841 39.334 38.487 0.009 0.000 1.167 345 N HN 0.127 nan 8.380 nan 0.000 0.515 346 G N -0.382 107.871 108.800 -0.911 0.000 2.588 346 G HA2 0.306 4.266 3.960 0.001 0.000 0.278 346 G HA3 0.306 4.266 3.960 0.001 0.000 0.278 346 G C -0.004 174.757 174.900 -0.231 0.000 1.307 346 G CA -0.358 44.362 45.100 -0.634 0.000 1.016 346 G HN -0.000 nan 8.290 nan 0.000 0.503 347 V N -0.115 119.730 119.914 -0.116 0.000 2.763 347 V HA 0.004 4.124 4.120 0.001 0.000 0.306 347 V C -0.204 175.712 176.094 -0.298 0.000 1.059 347 V CA 0.093 62.256 62.300 -0.227 0.000 1.138 347 V CB 0.685 32.261 31.823 -0.412 0.000 0.940 347 V HN 0.499 nan 8.190 nan 0.000 0.489 348 Y N 5.353 125.436 120.300 -0.361 0.000 2.452 348 Y HA 0.385 4.936 4.550 0.001 0.000 0.348 348 Y C -0.424 175.283 175.900 -0.322 0.000 0.985 348 Y CA -0.324 57.642 58.100 -0.223 0.000 1.214 348 Y CB 0.292 38.699 38.460 -0.089 0.000 1.136 348 Y HN 0.563 nan 8.280 nan 0.000 0.523 349 Y N 3.981 124.123 120.300 -0.264 0.000 2.335 349 Y HA 0.264 4.815 4.550 0.001 0.000 0.339 349 Y C 0.174 175.860 175.900 -0.356 0.000 0.987 349 Y CA -0.864 57.084 58.100 -0.253 0.000 1.140 349 Y CB 1.018 39.267 38.460 -0.352 0.000 1.173 349 Y HN 0.495 nan 8.280 nan 0.000 0.486 350 Q N 1.540 121.270 119.800 -0.116 0.000 2.289 350 Q HA 0.382 4.723 4.340 0.001 0.000 0.273 350 Q C 0.981 176.435 176.000 -0.909 0.000 1.029 350 Q CA 1.463 57.042 55.803 -0.373 0.000 0.896 350 Q CB 0.593 29.304 28.738 -0.045 0.000 1.182 350 Q HN 0.957 nan 8.270 nan 0.000 0.385 351 G N 1.949 109.480 108.800 -2.114 0.000 2.217 351 G HA2 -0.242 3.718 3.960 0.001 0.000 0.246 351 G HA3 -0.242 3.718 3.960 0.001 0.000 0.246 351 G C 0.813 174.689 174.900 -1.707 0.000 0.990 351 G CA 0.337 44.511 45.100 -1.544 0.000 0.627 351 G HN 1.554 nan 8.290 nan 0.000 0.522 352 G N -1.340 106.320 108.800 -1.900 0.000 3.757 352 G HA2 -0.131 3.829 3.960 0.001 0.000 0.215 352 G HA3 -0.131 3.829 3.960 0.001 0.000 0.215 352 G C 0.585 175.154 174.900 -0.552 0.000 1.411 352 G CA 0.818 45.175 45.100 -1.238 0.000 0.896 352 G HN 1.786 nan 8.290 nan 0.000 0.581 353 T N 2.821 117.218 114.554 -0.262 0.000 2.799 353 T HA 0.531 4.881 4.350 0.001 0.000 0.296 353 T C -0.053 174.649 174.700 0.002 0.000 0.947 353 T CA 0.968 63.070 62.100 0.004 0.000 1.141 353 T CB 0.352 69.236 68.868 0.028 0.000 0.891 353 T HN 0.920 nan 8.240 nan 0.000 0.533 354 Y N 0.602 120.789 120.300 -0.187 0.000 2.693 354 Y HA 0.842 5.393 4.550 0.001 0.000 0.331 354 Y C -0.181 175.576 175.900 -0.238 0.000 1.092 354 Y CA -1.748 56.168 58.100 -0.307 0.000 1.131 354 Y CB 1.015 38.986 38.460 -0.814 0.000 1.318 354 Y HN 0.592 nan 8.280 nan 0.000 0.510 355 S N -0.703 114.874 115.700 -0.206 0.000 2.588 355 S HA 0.313 4.783 4.470 0.001 0.000 0.275 355 S C 0.250 174.687 174.600 -0.272 0.000 1.130 355 S CA -0.791 57.131 58.200 -0.463 0.000 0.855 355 S CB 2.136 65.140 63.200 -0.328 0.000 1.116 355 S HN 0.966 nan 8.310 nan 0.000 0.472 356 K N 0.608 120.739 120.400 -0.450 0.000 2.113 356 K HA -0.175 4.146 4.320 0.001 0.000 0.208 356 K C 1.971 178.543 176.600 -0.046 0.000 1.047 356 K CA 1.750 57.951 56.287 -0.144 0.000 0.928 356 K CB -0.765 31.590 32.500 -0.242 0.000 0.716 356 K HN 0.740 nan 8.250 nan 0.000 0.446 357 A N 0.392 123.160 122.820 -0.088 0.000 1.930 357 A HA -0.096 4.225 4.320 0.001 0.000 0.217 357 A C 2.121 179.718 177.584 0.023 0.000 1.175 357 A CA 1.810 53.824 52.037 -0.039 0.000 0.627 357 A CB -0.481 18.483 19.000 -0.059 0.000 0.815 357 A HN 0.379 nan 8.150 nan 0.000 0.443 358 S N 0.005 115.736 115.700 0.051 0.000 2.370 358 S HA -0.083 4.387 4.470 0.001 0.000 0.226 358 S C 1.380 176.096 174.600 0.194 0.000 1.033 358 S CA 1.238 59.516 58.200 0.130 0.000 1.011 358 S CB -0.828 62.475 63.200 0.173 0.000 0.852 358 S HN 0.856 nan 8.310 nan 0.000 0.457 359 T N 1.171 115.861 114.554 0.227 0.000 2.919 359 T HA 0.187 4.537 4.350 0.001 0.000 0.302 359 T C -1.307 173.486 174.700 0.155 0.000 1.031 359 T CA -1.516 60.738 62.100 0.257 0.000 1.127 359 T CB 0.941 70.008 68.868 0.332 0.000 0.952 359 T HN 0.018 nan 8.240 nan 0.000 0.540 360 P HA -0.118 nan 4.420 nan 0.000 0.210 360 P C 1.108 178.453 177.300 0.076 0.000 1.189 360 P CA 1.269 64.427 63.100 0.096 0.000 0.920 360 P CB 0.062 31.820 31.700 0.096 0.000 0.782 361 N N -0.724 118.042 118.700 0.110 0.000 2.571 361 N HA -0.022 4.719 4.740 0.001 0.000 0.189 361 N C 1.499 176.952 175.510 -0.096 0.000 1.154 361 N CA 1.233 54.335 53.050 0.087 0.000 0.907 361 N CB 0.006 38.644 38.487 0.252 0.000 0.977 361 N HN 0.378 nan 8.380 nan 0.000 0.449 362 G N 0.360 109.136 108.800 -0.041 0.000 2.299 362 G HA2 -0.282 3.679 3.960 0.001 0.000 0.237 362 G HA3 -0.282 3.679 3.960 0.001 0.000 0.237 362 G C -0.075 174.793 174.900 -0.053 0.000 1.027 362 G CA -0.077 44.947 45.100 -0.126 0.000 0.619 362 G HN 0.333 nan 8.290 nan 0.000 0.513 363 Y N 3.203 123.587 120.300 0.139 0.000 2.314 363 Y HA 0.434 4.984 4.550 0.001 0.000 0.334 363 Y C 1.055 177.056 175.900 0.168 0.000 1.266 363 Y CA -0.569 57.592 58.100 0.102 0.000 1.391 363 Y CB 0.388 38.831 38.460 -0.027 0.000 1.306 363 Y HN 0.332 nan 8.280 nan 0.000 0.558 364 D N 0.609 121.131 120.400 0.203 0.000 2.424 364 D HA -0.014 4.626 4.640 0.001 0.000 0.244 364 D C -0.275 176.187 176.300 0.270 0.000 1.134 364 D CA -0.227 53.888 54.000 0.190 0.000 0.881 364 D CB 0.592 41.172 40.800 -0.366 0.000 1.191 364 D HN 0.940 nan 8.370 nan 0.000 0.445 365 N N 0.502 119.445 118.700 0.405 0.000 2.142 365 N HA 0.160 4.900 4.740 0.001 0.000 0.233 365 N C 0.665 176.398 175.510 0.372 0.000 1.335 365 N CA -0.845 52.418 53.050 0.355 0.000 0.837 365 N CB 0.521 39.200 38.487 0.320 0.000 1.238 365 N HN 0.393 nan 8.380 nan 0.000 0.501 366 G N 1.025 109.997 108.800 0.287 0.000 2.653 366 G HA2 0.346 4.307 3.960 0.001 0.000 0.265 366 G HA3 0.346 4.307 3.960 0.001 0.000 0.265 366 G C 0.008 174.997 174.900 0.149 0.000 1.237 366 G CA -0.677 44.493 45.100 0.116 0.000 0.946 366 G HN 0.252 nan 8.290 nan 0.000 0.522 367 I N 1.389 121.981 120.570 0.035 0.000 2.278 367 I HA 0.172 4.342 4.170 0.001 0.000 0.300 367 I C 0.602 176.796 176.117 0.128 0.000 1.174 367 I CA 0.133 61.408 61.300 -0.041 0.000 1.347 367 I CB -0.603 37.333 38.000 -0.107 0.000 1.473 367 I HN 0.303 nan 8.210 nan 0.000 0.595 368 I N 2.303 122.997 120.570 0.207 0.000 2.793 368 I HA 0.508 4.679 4.170 0.001 0.000 0.313 368 I C -0.773 175.575 176.117 0.386 0.000 0.998 368 I CA -0.520 60.967 61.300 0.313 0.000 1.140 368 I CB 2.390 40.568 38.000 0.298 0.000 1.327 368 I HN 0.624 nan 8.210 nan 0.000 0.491 369 W N 5.074 126.467 121.300 0.155 0.000 1.752 369 W HA 0.403 5.063 4.660 0.001 0.000 0.308 369 W C 0.490 177.043 176.519 0.058 0.000 0.978 369 W CA -0.170 57.235 57.345 0.101 0.000 1.401 369 W CB 1.487 30.997 29.460 0.084 0.000 1.522 369 W HN 0.978 nan 8.180 nan 0.000 0.359 370 A N 1.609 124.300 122.820 -0.216 0.000 1.935 370 A HA -0.396 3.924 4.320 0.001 0.000 0.224 370 A C 1.979 179.107 177.584 -0.760 0.000 1.324 370 A CA 3.473 55.185 52.037 -0.542 0.000 0.686 370 A CB -1.290 17.269 19.000 -0.736 0.000 0.837 370 A HN 0.715 nan 8.150 nan 0.000 0.481 371 T N -6.225 107.934 114.554 -0.659 0.000 3.139 371 T HA -0.081 4.270 4.350 0.001 0.000 0.267 371 T C 1.024 175.776 174.700 0.088 0.000 1.164 371 T CA 1.439 63.346 62.100 -0.321 0.000 1.075 371 T CB -0.234 68.525 68.868 -0.180 0.000 0.904 371 T HN 0.685 nan 8.240 nan 0.000 0.540 372 W N 0.761 122.042 121.300 -0.033 0.000 3.792 372 W HA 0.459 5.120 4.660 0.001 0.000 0.217 372 W C 0.101 176.625 176.519 0.008 0.000 1.098 372 W CA -0.176 57.220 57.345 0.085 0.000 1.657 372 W CB 0.905 30.524 29.460 0.266 0.000 0.773 372 W HN -0.142 nan 8.180 nan 0.000 0.836 373 K N -0.370 120.091 120.400 0.102 0.000 2.399 373 K HA 0.296 4.616 4.320 0.001 0.000 0.260 373 K C -0.512 176.072 176.600 -0.028 0.000 1.049 373 K CA -0.656 55.576 56.287 -0.092 0.000 0.890 373 K CB 0.962 33.447 32.500 -0.025 0.000 1.430 373 K HN -0.345 nan 8.250 nan 0.000 0.459 374 T N 0.318 114.874 114.554 0.003 0.000 2.813 374 T HA 0.083 4.433 4.350 0.001 0.000 0.297 374 T C 1.222 175.979 174.700 0.096 0.000 1.036 374 T CA -0.062 62.070 62.100 0.052 0.000 1.044 374 T CB 0.448 69.382 68.868 0.110 0.000 0.993 374 T HN 0.585 nan 8.240 nan 0.000 0.535 375 R N 1.492 122.002 120.500 0.018 0.000 2.357 375 R HA 0.029 4.369 4.340 0.001 0.000 0.202 375 R C 0.610 176.648 176.300 -0.437 0.000 1.047 375 R CA 0.624 56.637 56.100 -0.145 0.000 1.034 375 R CB 0.074 30.194 30.300 -0.299 0.000 0.875 375 R HN 0.562 nan 8.270 nan 0.000 0.473 376 W N 0.377 121.635 121.300 -0.070 0.000 2.570 376 W HA 0.261 4.922 4.660 0.001 0.000 0.410 376 W C -1.082 175.342 176.519 -0.158 0.000 0.889 376 W CA -1.037 56.004 57.345 -0.508 0.000 2.386 376 W CB 0.162 29.297 29.460 -0.541 0.000 1.228 376 W HN 0.004 nan 8.180 nan 0.000 0.692 377 Y N 0.949 121.386 120.300 0.228 0.000 2.333 377 Y HA 0.350 4.901 4.550 0.001 0.000 0.324 377 Y C -0.183 175.941 175.900 0.374 0.000 1.033 377 Y CA -0.515 57.754 58.100 0.281 0.000 1.224 377 Y CB 1.049 39.601 38.460 0.154 0.000 1.120 377 Y HN -0.222 nan 8.280 nan 0.000 0.457 378 S N 7.132 122.896 115.700 0.106 0.000 2.499 378 S HA 0.426 4.897 4.470 0.001 0.000 0.275 378 S C 0.159 174.774 174.600 0.026 0.000 1.257 378 S CA -0.861 57.386 58.200 0.080 0.000 1.050 378 S CB 0.091 63.310 63.200 0.032 0.000 0.937 378 S HN 0.651 nan 8.310 nan 0.000 0.490 379 M N 4.167 123.840 119.600 0.123 0.000 2.198 379 M HA 0.151 4.632 4.480 0.001 0.000 0.292 379 M C 1.509 177.703 176.300 -0.177 0.000 1.150 379 M CA 0.497 55.864 55.300 0.112 0.000 1.168 379 M CB -0.170 32.483 32.600 0.090 0.000 1.388 379 M HN 0.797 nan 8.290 nan 0.000 0.447 380 K N 0.597 120.627 120.400 -0.617 0.000 2.128 380 K HA 0.067 4.388 4.320 0.001 0.000 0.202 380 K C -0.106 176.178 176.600 -0.526 0.000 1.050 380 K CA 1.029 56.501 56.287 -1.357 0.000 0.966 380 K CB 0.596 32.110 32.500 -1.645 0.000 0.759 380 K HN 0.507 nan 8.250 nan 0.000 0.454 381 K N -0.010 120.205 120.400 -0.307 0.000 2.477 381 K HA 0.318 4.638 4.320 0.001 0.000 0.255 381 K C -1.375 175.120 176.600 -0.175 0.000 0.952 381 K CA -0.727 55.453 56.287 -0.178 0.000 0.826 381 K CB 2.408 34.797 32.500 -0.184 0.000 1.331 381 K HN -0.194 nan 8.250 nan 0.000 0.437 382 T N 0.672 115.118 114.554 -0.179 0.000 2.993 382 T HA 0.402 4.752 4.350 0.001 0.000 0.312 382 T C -1.584 172.967 174.700 -0.249 0.000 1.115 382 T CA -0.560 61.404 62.100 -0.227 0.000 1.027 382 T CB 1.813 70.554 68.868 -0.211 0.000 1.116 382 T HN 0.651 nan 8.240 nan 0.000 0.464 383 T N 3.080 117.458 114.554 -0.293 0.000 3.032 383 T HA 0.680 5.031 4.350 0.001 0.000 0.312 383 T C -1.484 172.990 174.700 -0.378 0.000 1.078 383 T CA -0.686 61.223 62.100 -0.317 0.000 1.028 383 T CB 0.819 69.524 68.868 -0.271 0.000 1.091 383 T HN 0.502 nan 8.240 nan 0.000 0.457 384 M N 5.479 124.787 119.600 -0.487 0.000 2.085 384 M HA 0.477 4.957 4.480 0.001 0.000 0.309 384 M C -0.507 175.389 176.300 -0.674 0.000 0.947 384 M CA -0.763 54.158 55.300 -0.631 0.000 0.918 384 M CB 1.924 33.951 32.600 -0.955 0.000 1.504 384 M HN 0.617 nan 8.290 nan 0.000 0.420 385 K N 3.821 124.045 120.400 -0.294 0.000 2.395 385 K HA 0.932 5.253 4.320 0.001 0.000 0.247 385 K C -1.111 175.689 176.600 0.334 0.000 0.973 385 K CA -0.937 55.371 56.287 0.036 0.000 0.828 385 K CB 2.593 35.098 32.500 0.009 0.000 1.272 385 K HN 0.775 nan 8.250 nan 0.000 0.439 386 I N -1.255 119.592 120.570 0.462 0.000 2.892 386 I HA 0.727 4.897 4.170 0.001 0.000 0.306 386 I C -1.017 175.311 176.117 0.350 0.000 1.078 386 I CA -1.249 60.289 61.300 0.396 0.000 1.032 386 I CB 2.015 40.140 38.000 0.208 0.000 1.229 386 I HN 0.826 nan 8.210 nan 0.000 0.435 387 I N 3.058 123.779 120.570 0.251 0.000 2.908 387 I HA 0.461 4.632 4.170 0.001 0.000 0.300 387 I C -2.787 173.361 176.117 0.052 0.000 1.385 387 I CA -2.146 59.159 61.300 0.009 0.000 1.004 387 I CB 3.317 40.884 38.000 -0.723 0.000 1.309 387 I HN 0.416 nan 8.210 nan 0.000 0.449 388 P HA 0.009 nan 4.420 nan 0.000 0.262 388 P C 0.276 177.506 177.300 -0.118 0.000 1.199 388 P CA 0.195 63.047 63.100 -0.413 0.000 0.763 388 P CB 0.137 31.591 31.700 -0.410 0.000 0.790 389 F N 5.783 125.621 119.950 -0.186 0.000 2.106 389 F HA -0.328 4.200 4.527 0.001 0.000 0.299 389 F C 1.944 177.684 175.800 -0.099 0.000 1.082 389 F CA 2.153 60.098 58.000 -0.092 0.000 1.244 389 F CB -0.911 38.070 39.000 -0.032 0.000 0.997 389 F HN 0.421 nan 8.300 nan 0.000 0.486 390 N N 0.182 118.771 118.700 -0.185 0.000 2.348 390 N HA -0.224 4.516 4.740 0.001 0.000 0.185 390 N C 1.518 176.882 175.510 -0.243 0.000 1.019 390 N CA 0.921 53.803 53.050 -0.280 0.000 0.880 390 N CB -0.603 37.777 38.487 -0.178 0.000 0.965 390 N HN 0.267 nan 8.380 nan 0.000 0.437 391 R N 0.420 120.795 120.500 -0.209 0.000 2.341 391 R HA 0.105 4.445 4.340 0.001 0.000 0.213 391 R C 1.661 177.851 176.300 -0.183 0.000 1.082 391 R CA 0.375 56.353 56.100 -0.203 0.000 1.017 391 R CB -0.199 29.946 30.300 -0.259 0.000 0.860 391 R HN 0.482 nan 8.270 nan 0.000 0.473 392 L N -1.138 119.971 121.223 -0.189 0.000 2.694 392 L HA 0.109 4.450 4.340 0.001 0.000 0.228 392 L C 0.739 177.504 176.870 -0.173 0.000 1.048 392 L CA 0.346 55.109 54.840 -0.130 0.000 0.887 392 L CB 0.058 42.092 42.059 -0.042 0.000 1.265 392 L HN -0.070 nan 8.230 nan 0.000 0.492 393 T N 1.344 115.700 114.554 -0.329 0.000 4.098 393 T HA 0.444 4.794 4.350 0.001 0.000 0.291 393 T C 0.120 174.672 174.700 -0.247 0.000 1.440 393 T CA -0.348 61.549 62.100 -0.339 0.000 1.164 393 T CB -1.207 67.271 68.868 -0.650 0.000 1.313 393 T HN 0.164 nan 8.240 nan 0.000 0.951 394 I N -1.235 119.237 120.570 -0.163 0.000 2.676 394 I HA 0.960 5.130 4.170 0.001 0.000 0.309 394 I C 0.583 176.646 176.117 -0.090 0.000 0.990 394 I CA -1.133 60.093 61.300 -0.124 0.000 1.168 394 I CB 1.586 39.524 38.000 -0.105 0.000 1.343 394 I HN 0.522 nan 8.210 nan 0.000 0.482 395 G N 2.930 111.685 108.800 -0.076 0.000 2.348 395 G HA2 0.543 4.503 3.960 0.001 0.000 0.296 395 G HA3 0.543 4.503 3.960 0.001 0.000 0.296 395 G C -1.662 173.209 174.900 -0.049 0.000 1.258 395 G CA -0.600 44.466 45.100 -0.057 0.000 0.868 395 G HN 0.759 nan 8.290 nan 0.000 0.488 396 E N 0.000 120.176 120.200 -0.039 0.000 2.725 396 E HA 0.000 4.351 4.350 0.001 0.000 0.291 396 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 396 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 396 E HN 0.000 nan 8.360 nan 0.000 0.440