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 3lyl_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLNEKVALVT GASRGIGFEV AHALASKGAT VVGTATSQAS AEKFENSXKE DATA SEQUENCE KGFKARGLVL NISDIESIQN FFAEIKAENL AIDILVNNAG ITRDNLXXRX DATA SEQUENCE SEDEWQSVIN TNLSSIFRXS KECVRGXXKK RWGRIISIGS VVGSAGNPGQ DATA SEQUENCE TNYCAAKAGV IGFSKSLAYE VASRNITVNV VAPGFIATXX XXKLTDEQKS DATA SEQUENCE FIATKIPSGQ IGEPKDIAAA VAFLASEEAK YITGQTLHVN GGXYXA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.556 174.600 -0.073 0.000 1.055 2 S CA 0.000 58.176 58.200 -0.041 0.000 1.107 2 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 3 L N 1.899 123.093 121.223 -0.049 0.000 2.599 3 L HA 0.271 4.616 4.340 0.008 0.000 0.230 3 L C 0.422 177.250 176.870 -0.071 0.000 1.141 3 L CA -0.005 54.799 54.840 -0.060 0.000 0.877 3 L CB -0.531 41.514 42.059 -0.024 0.000 1.009 3 L HN 0.250 nan 8.230 nan 0.000 0.447 4 N N 1.542 120.203 118.700 -0.065 0.000 2.412 4 N HA -0.070 4.675 4.740 0.008 0.000 0.258 4 N C 0.764 176.227 175.510 -0.078 0.000 1.236 4 N CA 0.624 53.641 53.050 -0.056 0.000 0.882 4 N CB 0.557 39.017 38.487 -0.044 0.000 1.066 4 N HN 0.120 nan 8.380 nan 0.000 0.465 5 E N -1.180 118.984 120.200 -0.060 0.000 4.028 5 E HA -0.191 4.164 4.350 0.008 0.000 0.343 5 E C -0.650 175.904 176.600 -0.076 0.000 0.700 5 E CA 0.903 57.264 56.400 -0.065 0.000 1.288 5 E CB -0.864 28.788 29.700 -0.079 0.000 1.677 5 E HN 0.500 nan 8.360 nan 0.000 0.424 6 K N 0.885 121.238 120.400 -0.080 0.000 2.143 6 K HA 0.527 4.852 4.320 0.008 0.000 0.272 6 K C 0.212 176.813 176.600 0.002 0.000 1.001 6 K CA -0.613 55.641 56.287 -0.056 0.000 0.915 6 K CB 1.644 34.105 32.500 -0.065 0.000 1.047 6 K HN -0.110 nan 8.250 nan 0.000 0.458 7 V N 1.869 121.807 119.914 0.039 0.000 2.435 7 V HA 0.615 4.739 4.120 0.008 0.000 0.290 7 V C -0.107 176.032 176.094 0.075 0.000 1.030 7 V CA -0.991 61.339 62.300 0.049 0.000 0.881 7 V CB 1.459 33.311 31.823 0.048 0.000 0.983 7 V HN 0.826 nan 8.190 nan 0.000 0.445 8 A N 4.830 127.686 122.820 0.060 0.000 2.365 8 A HA 0.904 5.229 4.320 0.008 0.000 0.318 8 A C -1.268 176.353 177.584 0.061 0.000 1.091 8 A CA -0.584 51.491 52.037 0.063 0.000 0.763 8 A CB 1.560 20.585 19.000 0.041 0.000 1.248 8 A HN 0.855 nan 8.150 nan 0.000 0.442 9 L N 2.911 124.172 121.223 0.062 0.000 2.325 9 L HA 0.714 5.059 4.340 0.008 0.000 0.281 9 L C -1.306 175.564 176.870 -0.000 0.000 1.004 9 L CA -0.285 54.587 54.840 0.053 0.000 0.823 9 L CB 1.728 43.850 42.059 0.105 0.000 1.236 9 L HN 0.374 nan 8.230 nan 0.000 0.415 10 V N 3.855 123.739 119.914 -0.050 0.000 2.350 10 V HA 0.457 4.582 4.120 0.008 0.000 0.285 10 V C 0.313 176.312 176.094 -0.157 0.000 1.014 10 V CA -0.360 61.888 62.300 -0.088 0.000 0.831 10 V CB 1.557 33.331 31.823 -0.083 0.000 1.000 10 V HN 0.881 nan 8.190 nan 0.000 0.433 11 T N 0.861 115.325 114.554 -0.150 0.000 2.897 11 T HA 0.527 4.881 4.350 0.008 0.000 0.294 11 T C 0.974 175.576 174.700 -0.164 0.000 1.004 11 T CA 0.363 62.343 62.100 -0.200 0.000 1.106 11 T CB 1.305 70.052 68.868 -0.201 0.000 0.949 11 T HN 1.913 nan 8.240 nan 0.000 0.520 12 G N 1.325 110.017 108.800 -0.181 0.000 2.333 12 G HA2 0.021 3.986 3.960 0.008 0.000 0.296 12 G HA3 0.021 3.986 3.960 0.008 0.000 0.296 12 G C 0.585 175.425 174.900 -0.100 0.000 1.059 12 G CA -0.102 44.924 45.100 -0.123 0.000 1.050 12 G HN 1.546 nan 8.290 nan 0.000 0.508 13 A N -0.290 122.414 122.820 -0.193 0.000 2.345 13 A HA 0.593 4.918 4.320 0.008 0.000 0.225 13 A C 2.207 179.841 177.584 0.082 0.000 1.243 13 A CA 1.643 53.581 52.037 -0.165 0.000 0.875 13 A CB -0.102 18.594 19.000 -0.507 0.000 0.929 13 A HN 1.472 nan 8.150 nan 0.000 0.502 14 S N 0.661 116.406 115.700 0.075 0.000 2.382 14 S HA -0.104 4.371 4.470 0.008 0.000 0.228 14 S C 1.151 175.909 174.600 0.263 0.000 1.027 14 S CA 1.314 59.645 58.200 0.219 0.000 0.991 14 S CB -0.125 63.130 63.200 0.091 0.000 0.823 14 S HN 0.816 nan 8.310 nan 0.000 0.469 15 R N -2.458 118.157 120.500 0.193 0.000 2.762 15 R HA 0.585 4.930 4.340 0.008 0.000 0.271 15 R C 0.951 177.340 176.300 0.150 0.000 1.038 15 R CA -0.540 55.635 56.100 0.126 0.000 0.906 15 R CB -0.167 30.146 30.300 0.021 0.000 1.259 15 R HN 0.249 nan 8.270 nan 0.000 0.457 16 G N 0.969 109.831 108.800 0.104 0.000 2.611 16 G HA2 -0.373 3.592 3.960 0.008 0.000 0.301 16 G HA3 -0.373 3.592 3.960 0.008 0.000 0.301 16 G C 0.788 175.770 174.900 0.138 0.000 1.233 16 G CA 0.615 45.775 45.100 0.099 0.000 0.993 16 G HN 0.615 nan 8.290 nan 0.000 0.553 17 I N 1.775 122.405 120.570 0.099 0.000 2.179 17 I HA -0.035 4.140 4.170 0.008 0.000 0.242 17 I C 3.139 179.315 176.117 0.099 0.000 1.088 17 I CA 1.891 63.246 61.300 0.091 0.000 1.357 17 I CB -0.772 37.265 38.000 0.061 0.000 1.051 17 I HN 0.634 nan 8.210 nan 0.000 0.409 18 G N 0.550 109.403 108.800 0.089 0.000 2.446 18 G HA2 -0.325 3.640 3.960 0.008 0.000 0.217 18 G HA3 -0.325 3.640 3.960 0.008 0.000 0.217 18 G C 1.640 176.616 174.900 0.127 0.000 1.168 18 G CA 0.661 45.801 45.100 0.066 0.000 0.771 18 G HN 0.338 nan 8.290 nan 0.000 0.551 19 F N 1.362 121.366 119.950 0.091 0.000 2.134 19 F HA 0.012 4.544 4.527 0.009 0.000 0.299 19 F C 2.663 178.565 175.800 0.171 0.000 1.097 19 F CA 1.686 59.795 58.000 0.182 0.000 1.264 19 F CB 0.129 39.237 39.000 0.180 0.000 1.001 19 F HN 0.052 nan 8.300 nan 0.000 0.479 20 E N 0.124 120.502 120.200 0.297 0.000 2.106 20 E HA -0.140 4.215 4.350 0.008 0.000 0.192 20 E C 2.546 179.196 176.600 0.084 0.000 0.984 20 E CA 1.157 57.669 56.400 0.186 0.000 0.806 20 E CB -0.775 29.015 29.700 0.151 0.000 0.750 20 E HN 0.319 nan 8.360 nan 0.000 0.458 21 V N 1.428 121.378 119.914 0.060 0.000 2.343 21 V HA -0.268 3.857 4.120 0.008 0.000 0.247 21 V C 2.407 178.488 176.094 -0.022 0.000 1.051 21 V CA 1.812 64.126 62.300 0.025 0.000 1.036 21 V CB -0.809 31.026 31.823 0.020 0.000 0.654 21 V HN 0.253 nan 8.190 nan 0.000 0.451 22 A N -0.891 121.898 122.820 -0.051 0.000 1.902 22 A HA -0.297 4.028 4.320 0.008 0.000 0.217 22 A C 2.264 179.714 177.584 -0.225 0.000 1.181 22 A CA 1.996 53.979 52.037 -0.091 0.000 0.623 22 A CB -0.879 18.140 19.000 0.032 0.000 0.818 22 A HN 0.682 nan 8.150 nan 0.000 0.443 23 H N 0.216 119.070 119.070 -0.361 0.000 2.353 23 H HA -0.063 4.497 4.556 0.007 0.000 0.300 23 H C 2.288 177.433 175.328 -0.306 0.000 1.090 23 H CA 1.782 57.611 56.048 -0.365 0.000 1.327 23 H CB -0.295 29.369 29.762 -0.163 0.000 1.383 23 H HN 0.402 nan 8.280 nan 0.000 0.508 24 A N 1.234 124.073 122.820 0.031 0.000 1.877 24 A HA -0.103 4.222 4.320 0.008 0.000 0.216 24 A C 2.934 180.459 177.584 -0.099 0.000 1.186 24 A CA 1.371 53.421 52.037 0.022 0.000 0.620 24 A CB -0.909 18.124 19.000 0.055 0.000 0.822 24 A HN 0.410 nan 8.150 nan 0.000 0.443 25 L N -0.765 120.384 121.223 -0.122 0.000 2.017 25 L HA -0.196 4.148 4.340 0.008 0.000 0.208 25 L C 3.130 179.860 176.870 -0.233 0.000 1.073 25 L CA 1.106 55.872 54.840 -0.123 0.000 0.745 25 L CB -0.689 41.325 42.059 -0.076 0.000 0.894 25 L HN 0.439 nan 8.230 nan 0.000 0.432 26 A N -0.506 122.053 122.820 -0.435 0.000 1.917 26 A HA -0.234 4.091 4.320 0.008 0.000 0.219 26 A C 2.485 179.648 177.584 -0.701 0.000 1.182 26 A CA 2.237 53.848 52.037 -0.710 0.000 0.633 26 A CB -0.721 17.453 19.000 -1.376 0.000 0.819 26 A HN 0.385 nan 8.150 nan 0.000 0.448 27 S N -0.559 114.736 115.700 -0.674 0.000 2.442 27 S HA -0.094 4.380 4.470 0.008 0.000 0.236 27 S C 1.553 176.105 174.600 -0.080 0.000 1.007 27 S CA 1.349 59.392 58.200 -0.263 0.000 0.965 27 S CB -0.149 62.987 63.200 -0.106 0.000 0.773 27 S HN 0.613 nan 8.310 nan 0.000 0.504 28 K N 0.129 120.469 120.400 -0.100 0.000 2.410 28 K HA 0.219 4.544 4.320 0.008 0.000 0.200 28 K C 1.046 177.622 176.600 -0.041 0.000 1.023 28 K CA 0.398 56.662 56.287 -0.037 0.000 1.149 28 K CB 0.410 32.899 32.500 -0.018 0.000 0.859 28 K HN 0.381 nan 8.250 nan 0.000 0.514 29 G N 1.240 110.003 108.800 -0.061 0.000 2.141 29 G HA2 -0.292 3.673 3.960 0.008 0.000 0.242 29 G HA3 -0.292 3.673 3.960 0.008 0.000 0.242 29 G C 0.222 175.095 174.900 -0.045 0.000 0.982 29 G CA 0.088 45.169 45.100 -0.030 0.000 0.662 29 G HN 0.446 nan 8.290 nan 0.000 0.527 30 A N -0.021 122.754 122.820 -0.074 0.000 2.386 30 A HA 0.652 4.977 4.320 0.008 0.000 0.248 30 A C 0.784 178.338 177.584 -0.049 0.000 1.082 30 A CA 1.089 53.093 52.037 -0.054 0.000 0.789 30 A CB 0.371 19.341 19.000 -0.049 0.000 1.025 30 A HN 0.775 nan 8.150 nan 0.000 0.490 31 T N 1.931 116.476 114.554 -0.016 0.000 2.749 31 T HA 0.431 4.786 4.350 0.008 0.000 0.295 31 T C -0.226 174.484 174.700 0.017 0.000 0.936 31 T CA -0.077 62.025 62.100 0.003 0.000 1.060 31 T CB 0.447 69.323 68.868 0.014 0.000 0.904 31 T HN 0.389 nan 8.240 nan 0.000 0.500 32 V N 5.001 124.932 119.914 0.029 0.000 2.370 32 V HA 0.319 4.444 4.120 0.008 0.000 0.283 32 V C 0.086 176.273 176.094 0.155 0.000 1.023 32 V CA -0.769 61.573 62.300 0.071 0.000 0.857 32 V CB 1.696 33.554 31.823 0.058 0.000 0.985 32 V HN 0.654 nan 8.190 nan 0.000 0.443 33 V N 4.768 124.755 119.914 0.122 0.000 2.364 33 V HA 0.643 4.768 4.120 0.008 0.000 0.272 33 V C 0.814 176.933 176.094 0.041 0.000 1.036 33 V CA -0.121 62.259 62.300 0.133 0.000 0.880 33 V CB 1.292 33.180 31.823 0.108 0.000 0.991 33 V HN 0.944 nan 8.190 nan 0.000 0.460 34 G N 3.075 111.830 108.800 -0.075 0.000 2.388 34 G HA2 0.676 4.641 3.960 0.008 0.000 0.330 34 G HA3 0.676 4.641 3.960 0.008 0.000 0.330 34 G C -0.195 174.407 174.900 -0.497 0.000 1.142 34 G CA -0.325 44.348 45.100 -0.710 0.000 0.908 34 G HN 0.727 nan 8.290 nan 0.000 0.473 35 T N -1.607 112.697 114.554 -0.417 0.000 2.912 35 T HA 0.841 5.196 4.350 0.008 0.000 0.288 35 T C -0.179 174.373 174.700 -0.247 0.000 1.030 35 T CA -0.309 61.625 62.100 -0.276 0.000 1.020 35 T CB 2.097 70.760 68.868 -0.342 0.000 1.056 35 T HN 1.506 nan 8.240 nan 0.000 0.480 36 A N 1.089 123.819 122.820 -0.150 0.000 2.566 36 A HA 0.737 5.062 4.320 0.008 0.000 0.292 36 A C 1.022 178.562 177.584 -0.074 0.000 1.112 36 A CA -0.241 51.738 52.037 -0.096 0.000 0.707 36 A CB 0.949 19.926 19.000 -0.038 0.000 1.302 36 A HN 1.222 nan 8.150 nan 0.000 0.409 37 T N -1.593 112.927 114.554 -0.056 0.000 3.067 37 T HA 0.188 4.543 4.350 0.008 0.000 0.261 37 T C 0.855 175.543 174.700 -0.020 0.000 1.110 37 T CA 1.167 63.241 62.100 -0.045 0.000 1.113 37 T CB -0.549 68.295 68.868 -0.041 0.000 0.917 37 T HN 1.542 nan 8.240 nan 0.000 0.499 38 S N -0.110 115.586 115.700 -0.008 0.000 2.568 38 S HA 0.502 4.977 4.470 0.008 0.000 0.302 38 S C 0.731 175.343 174.600 0.020 0.000 1.082 38 S CA -0.812 57.392 58.200 0.006 0.000 1.009 38 S CB 2.304 65.510 63.200 0.009 0.000 1.069 38 S HN 0.064 nan 8.310 nan 0.000 0.500 39 Q N 1.971 121.785 119.800 0.024 0.000 2.124 39 Q HA 0.046 4.391 4.340 0.008 0.000 0.202 39 Q C 2.044 178.070 176.000 0.044 0.000 0.977 39 Q CA 2.311 58.135 55.803 0.034 0.000 0.850 39 Q CB -0.937 27.819 28.738 0.029 0.000 0.901 39 Q HN 0.956 nan 8.270 nan 0.000 0.429 40 A N -0.552 122.290 122.820 0.037 0.000 1.877 40 A HA -0.165 4.160 4.320 0.008 0.000 0.216 40 A C 2.336 179.955 177.584 0.059 0.000 1.186 40 A CA 1.869 53.931 52.037 0.042 0.000 0.620 40 A CB -0.825 18.193 19.000 0.030 0.000 0.822 40 A HN 0.425 nan 8.150 nan 0.000 0.443 41 S N -0.279 115.455 115.700 0.057 0.000 2.383 41 S HA 0.028 4.503 4.470 0.008 0.000 0.227 41 S C 2.287 176.963 174.600 0.127 0.000 1.026 41 S CA 1.029 59.277 58.200 0.079 0.000 0.981 41 S CB -0.415 62.816 63.200 0.050 0.000 0.818 41 S HN 0.782 nan 8.310 nan 0.000 0.472 42 A N 1.852 124.733 122.820 0.102 0.000 1.877 42 A HA -0.156 4.168 4.320 0.008 0.000 0.216 42 A C 2.017 179.730 177.584 0.214 0.000 1.186 42 A CA 1.450 53.571 52.037 0.141 0.000 0.620 42 A CB -0.560 18.495 19.000 0.091 0.000 0.822 42 A HN 0.535 nan 8.150 nan 0.000 0.443 43 E N -0.589 119.696 120.200 0.143 0.000 2.077 43 E HA -0.229 4.126 4.350 0.008 0.000 0.193 43 E C 2.086 178.763 176.600 0.128 0.000 0.989 43 E CA 1.398 57.871 56.400 0.122 0.000 0.800 43 E CB -0.145 29.601 29.700 0.077 0.000 0.746 43 E HN 0.509 nan 8.360 nan 0.000 0.452 44 K N 1.249 121.728 120.400 0.131 0.000 2.063 44 K HA -0.201 4.124 4.320 0.008 0.000 0.208 44 K C 1.780 178.490 176.600 0.183 0.000 1.048 44 K CA 1.205 57.565 56.287 0.122 0.000 0.928 44 K CB -0.548 32.013 32.500 0.101 0.000 0.713 44 K HN 0.127 nan 8.250 nan 0.000 0.442 45 F N 1.406 121.431 119.950 0.125 0.000 2.075 45 F HA -0.116 4.416 4.527 0.007 0.000 0.297 45 F C 2.165 178.075 175.800 0.183 0.000 1.113 45 F CA 2.222 60.345 58.000 0.205 0.000 1.218 45 F CB -0.601 38.501 39.000 0.171 0.000 0.984 45 F HN 0.307 nan 8.300 nan 0.000 0.472 46 E N 0.151 120.382 120.200 0.051 0.000 2.051 46 E HA -0.256 4.099 4.350 0.008 0.000 0.192 46 E C 1.964 178.502 176.600 -0.104 0.000 0.991 46 E CA 1.634 57.983 56.400 -0.085 0.000 0.799 46 E CB -0.230 29.536 29.700 0.110 0.000 0.748 46 E HN 0.417 nan 8.360 nan 0.000 0.449 47 N N 0.725 119.416 118.700 -0.015 0.000 2.120 47 N HA -0.112 4.632 4.740 0.008 0.000 0.188 47 N C 1.115 176.616 175.510 -0.015 0.000 1.024 47 N CA 0.816 53.861 53.050 -0.007 0.000 0.852 47 N CB -0.624 37.875 38.487 0.019 0.000 1.003 47 N HN 0.050 nan 8.380 nan 0.000 0.424 51 E N 2.855 123.018 120.200 -0.062 0.000 2.171 51 E HA -0.202 4.153 4.350 0.008 0.000 0.197 51 E C 0.891 177.422 176.600 -0.116 0.000 0.997 51 E CA 1.467 57.831 56.400 -0.060 0.000 0.810 51 E CB 0.099 29.789 29.700 -0.018 0.000 0.738 51 E HN 0.177 nan 8.360 nan 0.000 0.467 52 K N -0.771 119.517 120.400 -0.187 0.000 2.417 52 K HA 0.143 4.468 4.320 0.008 0.000 0.196 52 K C 0.785 176.966 176.600 -0.699 0.000 1.023 52 K CA 0.404 56.459 56.287 -0.387 0.000 1.122 52 K CB 0.724 33.000 32.500 -0.373 0.000 0.850 52 K HN 0.342 nan 8.250 nan 0.000 0.521 53 G N 1.243 109.772 108.800 -0.451 0.000 2.141 53 G HA2 -0.240 3.725 3.960 0.008 0.000 0.242 53 G HA3 -0.240 3.725 3.960 0.008 0.000 0.242 53 G C -0.177 174.532 174.900 -0.318 0.000 0.982 53 G CA -0.351 44.532 45.100 -0.361 0.000 0.662 53 G HN 0.134 nan 8.290 nan 0.000 0.527 54 F N 1.024 120.919 119.950 -0.092 0.000 2.378 54 F HA 0.581 5.112 4.527 0.007 0.000 0.325 54 F C 1.067 176.815 175.800 -0.087 0.000 1.097 54 F CA -1.283 56.652 58.000 -0.107 0.000 1.079 54 F CB 0.995 39.897 39.000 -0.163 0.000 1.240 54 F HN 0.181 nan 8.300 nan 0.000 0.519 55 K N 1.325 121.813 120.400 0.147 0.000 2.227 55 K HA 0.856 5.181 4.320 0.008 0.000 0.280 55 K C -1.046 175.586 176.600 0.053 0.000 1.041 55 K CA -0.651 55.676 56.287 0.066 0.000 0.905 55 K CB 1.348 33.873 32.500 0.042 0.000 1.068 55 K HN 0.676 nan 8.250 nan 0.000 0.470 56 A N 2.674 125.520 122.820 0.042 0.000 2.606 56 A HA 0.686 5.011 4.320 0.008 0.000 0.293 56 A C -1.587 176.055 177.584 0.097 0.000 1.082 56 A CA -0.973 51.100 52.037 0.061 0.000 0.685 56 A CB 1.931 20.893 19.000 -0.063 0.000 1.284 56 A HN 0.750 nan 8.150 nan 0.000 0.408 57 R N 0.387 121.005 120.500 0.196 0.000 2.538 57 R HA 0.587 4.932 4.340 0.008 0.000 0.292 57 R C -0.281 176.203 176.300 0.306 0.000 1.008 57 R CA 0.367 56.576 56.100 0.182 0.000 0.896 57 R CB 1.773 32.136 30.300 0.105 0.000 1.187 57 R HN 1.342 nan 8.270 nan 0.000 0.440 58 G N 4.730 113.714 108.800 0.307 0.000 2.335 58 G HA2 0.566 4.531 3.960 0.008 0.000 0.314 58 G HA3 0.566 4.531 3.960 0.008 0.000 0.314 58 G C -0.941 174.055 174.900 0.160 0.000 1.129 58 G CA -0.480 44.811 45.100 0.319 0.000 0.912 58 G HN 0.428 nan 8.290 nan 0.000 0.443 59 L N 1.877 123.172 121.223 0.119 0.000 2.323 59 L HA 0.518 4.863 4.340 0.008 0.000 0.265 59 L C -0.187 176.736 176.870 0.088 0.000 1.012 59 L CA -1.377 53.541 54.840 0.131 0.000 0.820 59 L CB 2.285 44.481 42.059 0.228 0.000 1.334 59 L HN 0.151 nan 8.230 nan 0.000 0.427 60 V N 2.563 122.529 119.914 0.086 0.000 2.498 60 V HA 0.417 4.541 4.120 0.008 0.000 0.279 60 V C -0.365 175.733 176.094 0.007 0.000 1.048 60 V CA -0.286 62.032 62.300 0.030 0.000 0.967 60 V CB 1.454 33.294 31.823 0.030 0.000 0.988 60 V HN 0.450 nan 8.190 nan 0.000 0.473 61 L N 4.938 126.097 121.223 -0.106 0.000 2.588 61 L HA 0.536 4.880 4.340 0.008 0.000 0.263 61 L C -0.954 175.815 176.870 -0.169 0.000 0.935 61 L CA -0.307 54.406 54.840 -0.213 0.000 0.891 61 L CB 2.072 43.794 42.059 -0.562 0.000 1.318 61 L HN 0.609 nan 8.230 nan 0.000 0.409 62 N N 4.758 123.386 118.700 -0.120 0.000 2.546 62 N HA 0.274 5.019 4.740 0.008 0.000 0.238 62 N C 1.026 176.472 175.510 -0.106 0.000 0.984 62 N CA -0.498 52.495 53.050 -0.096 0.000 0.935 62 N CB 0.782 39.236 38.487 -0.054 0.000 1.122 62 N HN 0.787 nan 8.380 nan 0.000 0.510 63 I N 0.536 121.029 120.570 -0.128 0.000 3.083 63 I HA -0.045 4.130 4.170 0.008 0.000 0.273 63 I C 0.606 176.678 176.117 -0.076 0.000 1.297 63 I CA 0.783 62.009 61.300 -0.122 0.000 1.452 63 I CB 0.014 37.933 38.000 -0.135 0.000 1.078 63 I HN 0.178 nan 8.210 nan 0.000 0.484 64 S N -0.157 115.506 115.700 -0.061 0.000 2.528 64 S HA 0.034 4.508 4.470 0.008 0.000 0.219 64 S C 0.510 175.095 174.600 -0.025 0.000 0.985 64 S CA 0.145 58.320 58.200 -0.042 0.000 0.914 64 S CB -0.308 62.868 63.200 -0.039 0.000 0.776 64 S HN 0.555 nan 8.310 nan 0.000 0.526 65 D N 1.062 121.447 120.400 -0.024 0.000 2.349 65 D HA 0.304 4.948 4.640 0.008 0.000 0.232 65 D C 1.009 177.311 176.300 0.005 0.000 1.071 65 D CA -0.519 53.477 54.000 -0.007 0.000 0.832 65 D CB 0.452 41.247 40.800 -0.008 0.000 1.086 65 D HN -0.072 nan 8.370 nan 0.000 0.504 66 I N 2.733 123.313 120.570 0.016 0.000 2.226 66 I HA -0.220 3.955 4.170 0.008 0.000 0.245 66 I C 1.966 178.108 176.117 0.042 0.000 1.100 66 I CA 1.069 62.386 61.300 0.029 0.000 1.374 66 I CB -0.358 37.660 38.000 0.030 0.000 1.057 66 I HN 0.539 nan 8.210 nan 0.000 0.413 67 E N 1.129 121.350 120.200 0.035 0.000 2.077 67 E HA -0.219 4.136 4.350 0.008 0.000 0.193 67 E C 2.289 178.919 176.600 0.051 0.000 0.989 67 E CA 1.969 58.393 56.400 0.040 0.000 0.800 67 E CB -0.252 29.466 29.700 0.030 0.000 0.746 67 E HN 0.244 nan 8.360 nan 0.000 0.452 68 S N -0.612 115.110 115.700 0.037 0.000 2.368 68 S HA -0.098 4.377 4.470 0.008 0.000 0.225 68 S C 1.977 176.619 174.600 0.070 0.000 1.030 68 S CA 1.312 59.534 58.200 0.037 0.000 0.999 68 S CB -0.420 62.780 63.200 -0.000 0.000 0.844 68 S HN 0.422 nan 8.310 nan 0.000 0.459 69 I N 1.191 121.804 120.570 0.072 0.000 2.226 69 I HA -0.198 3.977 4.170 0.008 0.000 0.245 69 I C 2.833 179.124 176.117 0.290 0.000 1.100 69 I CA 1.628 63.020 61.300 0.153 0.000 1.374 69 I CB -0.453 37.632 38.000 0.141 0.000 1.057 69 I HN 0.494 nan 8.210 nan 0.000 0.413 70 Q N 1.113 121.027 119.800 0.189 0.000 2.050 70 Q HA -0.224 4.121 4.340 0.008 0.000 0.202 70 Q C 1.963 178.060 176.000 0.161 0.000 0.980 70 Q CA 1.735 57.642 55.803 0.174 0.000 0.840 70 Q CB 0.048 28.843 28.738 0.096 0.000 0.898 70 Q HN 0.473 nan 8.270 nan 0.000 0.424 71 N N 0.175 118.948 118.700 0.121 0.000 2.120 71 N HA -0.156 4.589 4.740 0.008 0.000 0.188 71 N C 1.480 177.040 175.510 0.083 0.000 1.024 71 N CA 1.108 54.210 53.050 0.086 0.000 0.852 71 N CB -0.596 37.931 38.487 0.065 0.000 1.003 71 N HN 0.272 nan 8.380 nan 0.000 0.424 72 F N 1.105 121.021 119.950 -0.057 0.000 2.069 72 F HA -0.163 4.369 4.527 0.007 0.000 0.298 72 F C 1.877 177.552 175.800 -0.207 0.000 1.113 72 F CA 1.411 59.302 58.000 -0.183 0.000 1.214 72 F CB -0.553 38.252 39.000 -0.325 0.000 0.978 72 F HN -0.127 nan 8.300 nan 0.000 0.474 73 F N 0.479 120.428 119.950 -0.000 0.000 2.293 73 F HA -0.028 4.504 4.527 0.007 0.000 0.300 73 F C 2.507 178.224 175.800 -0.137 0.000 1.086 73 F CA 0.957 58.883 58.000 -0.123 0.000 1.375 73 F CB -1.308 37.706 39.000 0.023 0.000 1.045 73 F HN 0.104 nan 8.300 nan 0.000 0.516 74 A N -0.247 122.611 122.820 0.064 0.000 1.902 74 A HA -0.229 4.095 4.320 0.008 0.000 0.217 74 A C 2.114 179.661 177.584 -0.061 0.000 1.181 74 A CA 1.951 53.995 52.037 0.012 0.000 0.623 74 A CB -0.631 18.383 19.000 0.023 0.000 0.818 74 A HN 0.319 nan 8.150 nan 0.000 0.443 75 E N 0.695 120.811 120.200 -0.140 0.000 2.046 75 E HA -0.142 4.213 4.350 0.008 0.000 0.190 75 E C 1.797 178.261 176.600 -0.227 0.000 0.982 75 E CA 1.510 57.805 56.400 -0.175 0.000 0.800 75 E CB -0.557 29.027 29.700 -0.194 0.000 0.756 75 E HN 0.729 nan 8.360 nan 0.000 0.449 76 I N -1.221 119.116 120.570 -0.388 0.000 2.361 76 I HA -0.154 4.020 4.170 0.008 0.000 0.251 76 I C 2.403 178.442 176.117 -0.130 0.000 1.133 76 I CA 1.455 62.568 61.300 -0.312 0.000 1.413 76 I CB -0.282 37.460 38.000 -0.430 0.000 1.073 76 I HN -0.042 nan 8.210 nan 0.000 0.424 77 K N 1.658 122.009 120.400 -0.081 0.000 2.025 77 K HA -0.074 4.251 4.320 0.008 0.000 0.207 77 K C 2.289 178.870 176.600 -0.032 0.000 1.049 77 K CA 1.468 57.740 56.287 -0.026 0.000 0.933 77 K CB -0.235 32.267 32.500 0.003 0.000 0.714 77 K HN 0.461 nan 8.250 nan 0.000 0.438 78 A N 1.050 123.844 122.820 -0.043 0.000 2.015 78 A HA -0.130 4.195 4.320 0.008 0.000 0.219 78 A C 1.326 178.889 177.584 -0.035 0.000 1.163 78 A CA 1.360 53.377 52.037 -0.034 0.000 0.646 78 A CB -0.266 18.714 19.000 -0.034 0.000 0.806 78 A HN 0.433 nan 8.150 nan 0.000 0.448 79 E N -0.520 119.650 120.200 -0.051 0.000 2.476 79 E HA 0.041 4.396 4.350 0.008 0.000 0.191 79 E C -0.589 175.993 176.600 -0.030 0.000 1.064 79 E CA -0.055 56.319 56.400 -0.042 0.000 0.866 79 E CB -0.245 29.422 29.700 -0.056 0.000 0.952 79 E HN 0.708 nan 8.360 nan 0.000 0.492 80 N N 0.864 119.548 118.700 -0.026 0.000 2.738 80 N HA -0.185 4.559 4.740 0.008 0.000 0.249 80 N C -1.231 174.273 175.510 -0.010 0.000 1.047 80 N CA 0.224 53.265 53.050 -0.014 0.000 0.707 80 N CB -0.967 37.514 38.487 -0.009 0.000 0.937 80 N HN 0.166 nan 8.380 nan 0.000 0.545 81 L N 0.319 121.533 121.223 -0.015 0.000 2.276 81 L HA 0.664 5.008 4.340 0.008 0.000 0.286 81 L C 0.342 177.223 176.870 0.019 0.000 1.024 81 L CA -0.724 54.113 54.840 -0.004 0.000 0.826 81 L CB 1.408 43.452 42.059 -0.025 0.000 1.211 81 L HN 0.205 nan 8.230 nan 0.000 0.422 82 A N 5.403 128.242 122.820 0.032 0.000 2.260 82 A HA 0.598 4.923 4.320 0.008 0.000 0.308 82 A C -0.213 177.416 177.584 0.074 0.000 1.254 82 A CA -0.538 51.530 52.037 0.052 0.000 0.874 82 A CB 0.355 19.381 19.000 0.043 0.000 1.153 82 A HN 0.499 nan 8.150 nan 0.000 0.527 83 I N 3.284 123.915 120.570 0.101 0.000 2.337 83 I HA 0.126 4.301 4.170 0.008 0.000 0.291 83 I C 0.160 176.355 176.117 0.130 0.000 1.046 83 I CA -0.004 61.368 61.300 0.121 0.000 1.324 83 I CB 0.644 38.741 38.000 0.163 0.000 1.409 83 I HN 0.682 nan 8.210 nan 0.000 0.494 84 D N 5.889 126.381 120.400 0.154 0.000 2.324 84 D HA 0.189 4.834 4.640 0.008 0.000 0.212 84 D C 0.597 177.033 176.300 0.226 0.000 0.984 84 D CA 1.073 55.220 54.000 0.245 0.000 0.885 84 D CB 1.167 42.155 40.800 0.314 0.000 0.996 84 D HN 0.365 nan 8.370 nan 0.000 0.505 85 I N 1.720 122.390 120.570 0.167 0.000 2.410 85 I HA 0.184 4.359 4.170 0.008 0.000 0.286 85 I C -1.111 175.048 176.117 0.069 0.000 1.009 85 I CA -0.883 60.480 61.300 0.105 0.000 1.111 85 I CB 2.483 40.555 38.000 0.120 0.000 1.262 85 I HN -0.203 nan 8.210 nan 0.000 0.443 86 L N 8.779 130.028 121.223 0.042 0.000 2.287 86 L HA 0.590 4.935 4.340 0.008 0.000 0.287 86 L C -0.897 175.980 176.870 0.012 0.000 1.022 86 L CA -0.323 54.542 54.840 0.042 0.000 0.814 86 L CB 1.522 43.616 42.059 0.058 0.000 1.217 86 L HN 0.312 nan 8.230 nan 0.000 0.420 87 V N 5.027 124.942 119.914 0.001 0.000 2.313 87 V HA 0.362 4.487 4.120 0.008 0.000 0.278 87 V C -0.124 175.950 176.094 -0.033 0.000 1.017 87 V CA -0.596 61.695 62.300 -0.016 0.000 0.823 87 V CB 0.955 32.769 31.823 -0.016 0.000 1.010 87 V HN 0.791 nan 8.190 nan 0.000 0.443 88 N N 3.775 122.453 118.700 -0.037 0.000 2.448 88 N HA 0.121 4.865 4.740 0.008 0.000 0.250 88 N C 0.899 176.375 175.510 -0.057 0.000 1.136 88 N CA -0.204 52.812 53.050 -0.058 0.000 0.953 88 N CB 0.334 38.781 38.487 -0.067 0.000 1.251 88 N HN 0.720 nan 8.380 nan 0.000 0.502 89 N N 2.087 120.751 118.700 -0.060 0.000 2.463 89 N HA 0.100 4.844 4.740 0.008 0.000 0.183 89 N C 0.058 175.542 175.510 -0.043 0.000 1.064 89 N CA -0.152 52.872 53.050 -0.043 0.000 0.879 89 N CB 0.356 38.822 38.487 -0.035 0.000 1.148 89 N HN 0.457 nan 8.380 nan 0.000 0.451 90 A N -0.331 122.449 122.820 -0.067 0.000 2.498 90 A HA 0.572 4.897 4.320 0.008 0.000 0.239 90 A C 0.615 178.172 177.584 -0.044 0.000 1.068 90 A CA 0.556 52.556 52.037 -0.063 0.000 0.766 90 A CB -0.259 18.683 19.000 -0.097 0.000 1.003 90 A HN 0.489 nan 8.150 nan 0.000 0.497 91 G N -0.051 108.738 108.800 -0.018 0.000 2.548 91 G HA2 0.648 4.613 3.960 0.008 0.000 0.301 91 G HA3 0.648 4.613 3.960 0.008 0.000 0.301 91 G C -0.947 173.967 174.900 0.024 0.000 1.349 91 G CA -0.030 45.079 45.100 0.014 0.000 0.792 91 G HN 1.702 nan 8.290 nan 0.000 0.481 92 I N -2.593 118.011 120.570 0.056 0.000 3.004 92 I HA 0.842 5.017 4.170 0.008 0.000 0.305 92 I C -0.552 175.561 176.117 -0.005 0.000 1.312 92 I CA -1.028 60.275 61.300 0.006 0.000 0.992 92 I CB 2.320 40.311 38.000 -0.015 0.000 1.282 92 I HN 0.745 nan 8.210 nan 0.000 0.449 93 T N 0.522 115.005 114.554 -0.119 0.000 2.856 93 T HA 0.651 5.005 4.350 0.008 0.000 0.283 93 T C -0.345 174.299 174.700 -0.094 0.000 1.008 93 T CA -0.899 61.080 62.100 -0.200 0.000 0.997 93 T CB 1.858 70.490 68.868 -0.393 0.000 0.992 93 T HN 0.700 nan 8.240 nan 0.000 0.454 94 R N 2.686 123.154 120.500 -0.054 0.000 2.547 94 R HA 0.298 4.642 4.340 0.008 0.000 0.280 94 R C -1.322 174.977 176.300 -0.002 0.000 1.630 94 R CA -0.613 55.474 56.100 -0.021 0.000 1.470 94 R CB 0.608 30.910 30.300 0.004 0.000 1.178 94 R HN 0.690 nan 8.270 nan 0.000 0.591 95 D N 1.464 121.851 120.400 -0.022 0.000 2.345 95 D HA 0.287 4.932 4.640 0.008 0.000 0.247 95 D C 0.103 176.417 176.300 0.023 0.000 1.108 95 D CA 0.463 54.463 54.000 -0.001 0.000 0.894 95 D CB 0.917 41.703 40.800 -0.023 0.000 1.203 95 D HN 0.149 nan 8.370 nan 0.000 0.430 96 N N 0.785 119.512 118.700 0.044 0.000 3.340 96 N HA 0.103 4.847 4.740 0.008 0.000 0.234 96 N C -0.912 174.633 175.510 0.059 0.000 1.196 96 N CA -0.589 52.489 53.050 0.047 0.000 0.958 96 N CB 0.926 39.445 38.487 0.053 0.000 1.608 96 N HN 0.026 nan 8.380 nan 0.000 0.515 103 E N 1.454 121.706 120.200 0.086 0.000 2.136 103 E HA -0.250 4.104 4.350 0.008 0.000 0.202 103 E C 1.257 177.958 176.600 0.169 0.000 1.019 103 E CA 2.633 59.106 56.400 0.122 0.000 0.819 103 E CB -0.396 29.346 29.700 0.070 0.000 0.739 103 E HN 0.763 nan 8.360 nan 0.000 0.458 104 D N -0.550 119.916 120.400 0.110 0.000 2.117 104 D HA -0.130 4.515 4.640 0.008 0.000 0.198 104 D C 1.678 178.032 176.300 0.091 0.000 0.982 104 D CA 1.401 55.454 54.000 0.088 0.000 0.828 104 D CB -0.052 40.781 40.800 0.055 0.000 0.967 104 D HN 0.359 nan 8.370 nan 0.000 0.464 105 E N -0.403 119.860 120.200 0.105 0.000 2.110 105 E HA -0.154 4.201 4.350 0.008 0.000 0.193 105 E C 1.869 178.543 176.600 0.123 0.000 0.988 105 E CA 0.551 57.007 56.400 0.094 0.000 0.804 105 E CB -0.288 29.469 29.700 0.095 0.000 0.745 105 E HN 0.523 nan 8.360 nan 0.000 0.458 106 W N 1.911 123.220 121.300 0.015 0.000 2.353 106 W HA -0.209 4.456 4.660 0.008 0.000 0.319 106 W C 1.828 178.356 176.519 0.015 0.000 1.207 106 W CA 1.283 58.638 57.345 0.016 0.000 1.291 106 W CB -0.156 29.311 29.460 0.012 0.000 1.159 106 W HN 0.041 nan 8.180 nan 0.000 0.478 107 Q N 0.536 120.390 119.800 0.089 0.000 2.061 107 Q HA -0.162 4.183 4.340 0.008 0.000 0.204 107 Q C 2.300 178.243 176.000 -0.094 0.000 0.984 107 Q CA 2.181 57.979 55.803 -0.008 0.000 0.846 107 Q CB -0.879 27.930 28.738 0.117 0.000 0.902 107 Q HN 0.254 nan 8.270 nan 0.000 0.421 108 S N 0.482 116.153 115.700 -0.047 0.000 2.370 108 S HA -0.114 4.361 4.470 0.008 0.000 0.226 108 S C 2.197 176.740 174.600 -0.095 0.000 1.033 108 S CA 1.278 59.446 58.200 -0.052 0.000 1.011 108 S CB -0.228 62.959 63.200 -0.021 0.000 0.852 108 S HN 0.144 nan 8.310 nan 0.000 0.457 109 V N 2.165 121.994 119.914 -0.142 0.000 2.379 109 V HA -0.104 4.021 4.120 0.008 0.000 0.245 109 V C 2.186 178.136 176.094 -0.239 0.000 1.044 109 V CA 1.095 63.302 62.300 -0.154 0.000 1.036 109 V CB -0.584 31.155 31.823 -0.140 0.000 0.664 109 V HN 0.404 nan 8.190 nan 0.000 0.453 110 I N 0.962 121.292 120.570 -0.399 0.000 2.179 110 I HA -0.235 3.940 4.170 0.008 0.000 0.242 110 I C 2.377 178.369 176.117 -0.207 0.000 1.088 110 I CA 2.046 63.121 61.300 -0.374 0.000 1.357 110 I CB -1.684 36.027 38.000 -0.482 0.000 1.051 110 I HN 0.432 nan 8.210 nan 0.000 0.409 111 N N 0.799 119.405 118.700 -0.157 0.000 2.043 111 N HA -0.169 4.575 4.740 0.008 0.000 0.193 111 N C 1.727 177.187 175.510 -0.083 0.000 1.037 111 N CA 2.385 55.382 53.050 -0.088 0.000 0.851 111 N CB -0.094 38.361 38.487 -0.055 0.000 1.027 111 N HN 0.252 nan 8.380 nan 0.000 0.422 112 T N -0.238 114.264 114.554 -0.087 0.000 2.904 112 T HA 0.068 4.422 4.350 0.008 0.000 0.267 112 T C 1.233 175.881 174.700 -0.087 0.000 1.059 112 T CA 0.796 62.852 62.100 -0.074 0.000 1.137 112 T CB -0.113 68.723 68.868 -0.054 0.000 0.879 112 T HN 0.303 nan 8.240 nan 0.000 0.467 113 N N -0.018 118.617 118.700 -0.108 0.000 2.294 113 N HA 0.200 4.945 4.740 0.008 0.000 0.186 113 N C 1.187 176.594 175.510 -0.171 0.000 1.107 113 N CA 0.201 53.173 53.050 -0.129 0.000 0.884 113 N CB 0.662 39.066 38.487 -0.138 0.000 1.030 113 N HN 0.224 nan 8.380 nan 0.000 0.482 114 L N -0.135 120.986 121.223 -0.169 0.000 2.614 114 L HA 0.313 4.657 4.340 0.008 0.000 0.185 114 L C 1.818 178.585 176.870 -0.172 0.000 1.098 114 L CA 1.155 55.885 54.840 -0.183 0.000 0.852 114 L CB -0.667 41.291 42.059 -0.168 0.000 1.213 114 L HN -0.219 nan 8.230 nan 0.000 0.491 115 S N 0.113 115.749 115.700 -0.107 0.000 2.419 115 S HA -0.161 4.314 4.470 0.008 0.000 0.233 115 S C 1.999 176.582 174.600 -0.028 0.000 1.016 115 S CA 1.378 59.564 58.200 -0.023 0.000 0.974 115 S CB -0.544 62.665 63.200 0.016 0.000 0.786 115 S HN 0.734 nan 8.310 nan 0.000 0.492 116 S N 2.226 117.874 115.700 -0.087 0.000 2.382 116 S HA -0.055 4.420 4.470 0.008 0.000 0.228 116 S C 1.779 176.292 174.600 -0.145 0.000 1.027 116 S CA 0.776 58.917 58.200 -0.098 0.000 0.991 116 S CB -0.603 62.536 63.200 -0.101 0.000 0.823 116 S HN 0.372 nan 8.310 nan 0.000 0.469 117 I N 1.296 121.732 120.570 -0.223 0.000 2.208 117 I HA -0.101 4.074 4.170 0.008 0.000 0.245 117 I C 2.337 178.192 176.117 -0.438 0.000 1.097 117 I CA 1.394 62.485 61.300 -0.348 0.000 1.363 117 I CB -1.510 36.181 38.000 -0.515 0.000 1.051 117 I HN 0.350 nan 8.210 nan 0.000 0.413 118 F N 2.488 122.076 119.950 -0.604 0.000 2.102 118 F HA -0.085 4.447 4.527 0.008 0.000 0.298 118 F C 1.909 177.659 175.800 -0.084 0.000 1.105 118 F CA 0.792 58.589 58.000 -0.338 0.000 1.239 118 F CB -0.409 38.496 39.000 -0.158 0.000 0.991 118 F HN -0.102 nan 8.300 nan 0.000 0.474 122 K N 1.682 121.985 120.400 -0.162 0.000 2.209 122 K HA -0.017 4.308 4.320 0.008 0.000 0.204 122 K C 1.056 177.492 176.600 -0.274 0.000 1.048 122 K CA 1.420 57.574 56.287 -0.223 0.000 0.940 122 K CB 0.057 32.283 32.500 -0.455 0.000 0.729 122 K HN 0.165 nan 8.250 nan 0.000 0.451 123 E N -0.372 119.581 120.200 -0.412 0.000 2.435 123 E HA -0.048 4.307 4.350 0.008 0.000 0.195 123 E C 1.478 177.803 176.600 -0.459 0.000 1.029 123 E CA 0.426 56.413 56.400 -0.690 0.000 0.865 123 E CB 0.240 28.902 29.700 -1.730 0.000 0.833 123 E HN 0.375 nan 8.360 nan 0.000 0.510 124 C N -0.455 118.725 119.300 -0.198 0.000 3.097 124 C HA 0.167 4.632 4.460 0.008 0.000 0.335 124 C C 2.549 177.527 174.990 -0.020 0.000 1.283 124 C CA -0.274 58.724 59.018 -0.033 0.000 1.778 124 C CB -0.261 27.520 27.740 0.068 0.000 2.365 124 C HN 0.146 nan 8.230 nan 0.000 0.627 125 V N 1.254 121.145 119.914 -0.038 0.000 2.515 125 V HA -0.163 3.962 4.120 0.008 0.000 0.250 125 V C 2.651 178.735 176.094 -0.017 0.000 1.058 125 V CA 1.773 64.062 62.300 -0.019 0.000 1.064 125 V CB -0.634 31.181 31.823 -0.013 0.000 0.675 125 V HN 0.492 nan 8.190 nan 0.000 0.461 126 R N 0.072 120.554 120.500 -0.030 0.000 2.073 126 R HA -0.036 4.308 4.340 0.008 0.000 0.234 126 R C 1.535 177.834 176.300 -0.001 0.000 1.134 126 R CA 1.086 57.175 56.100 -0.019 0.000 0.952 126 R CB -0.622 29.658 30.300 -0.033 0.000 0.850 126 R HN 0.583 nan 8.270 nan 0.000 0.433 131 K N 1.673 122.111 120.400 0.064 0.000 2.459 131 K HA 0.177 4.502 4.320 0.008 0.000 0.193 131 K C -0.177 176.493 176.600 0.117 0.000 1.030 131 K CA 0.162 56.498 56.287 0.083 0.000 1.026 131 K CB 0.136 32.695 32.500 0.100 0.000 0.809 131 K HN 0.099 nan 8.250 nan 0.000 0.504 132 R N -0.646 119.917 120.500 0.105 0.000 3.333 132 R HA -0.211 4.134 4.340 0.008 0.000 0.256 132 R C -1.248 175.183 176.300 0.219 0.000 1.010 132 R CA 0.679 56.847 56.100 0.114 0.000 0.680 132 R CB -1.742 28.612 30.300 0.089 0.000 1.102 132 R HN 0.369 nan 8.270 nan 0.000 0.440 133 W N -1.019 120.278 121.300 -0.005 0.000 3.818 133 W HA 0.526 5.191 4.660 0.007 0.000 0.283 133 W C -0.778 175.736 176.519 -0.008 0.000 1.265 133 W CA 0.199 57.539 57.345 -0.008 0.000 1.226 133 W CB 1.675 31.130 29.460 -0.008 0.000 1.281 133 W HN 0.234 nan 8.180 nan 0.000 0.539 134 G N 3.786 112.208 108.800 -0.630 0.000 2.547 134 G HA2 0.685 4.650 3.960 0.008 0.000 0.291 134 G HA3 0.685 4.650 3.960 0.008 0.000 0.291 134 G C -2.141 172.307 174.900 -0.754 0.000 1.471 134 G CA -1.163 43.653 45.100 -0.474 0.000 0.798 134 G HN 0.277 nan 8.290 nan 0.000 0.504 135 R N 0.196 120.426 120.500 -0.451 0.000 2.538 135 R HA 0.508 4.853 4.340 0.008 0.000 0.292 135 R C -1.191 175.018 176.300 -0.152 0.000 1.008 135 R CA -0.668 55.230 56.100 -0.336 0.000 0.896 135 R CB 2.106 32.224 30.300 -0.302 0.000 1.187 135 R HN 0.496 nan 8.270 nan 0.000 0.440 136 I N 4.530 125.028 120.570 -0.121 0.000 2.406 136 I HA 0.501 4.676 4.170 0.008 0.000 0.290 136 I C -0.196 175.893 176.117 -0.047 0.000 0.999 136 I CA -0.634 60.636 61.300 -0.049 0.000 1.124 136 I CB 1.686 39.682 38.000 -0.006 0.000 1.289 136 I HN 0.385 nan 8.210 nan 0.000 0.441 137 I N 4.922 125.474 120.570 -0.030 0.000 2.512 137 I HA 0.324 4.498 4.170 0.008 0.000 0.287 137 I C -0.563 175.540 176.117 -0.023 0.000 1.069 137 I CA -0.280 61.001 61.300 -0.032 0.000 1.056 137 I CB 2.077 40.056 38.000 -0.036 0.000 1.229 137 I HN 0.433 nan 8.210 nan 0.000 0.429 138 S N 6.118 121.804 115.700 -0.024 0.000 2.509 138 S HA 0.555 5.030 4.470 0.008 0.000 0.297 138 S C -0.168 174.406 174.600 -0.044 0.000 1.118 138 S CA -0.639 57.539 58.200 -0.036 0.000 1.074 138 S CB 1.702 64.878 63.200 -0.040 0.000 1.038 138 S HN 0.296 nan 8.310 nan 0.000 0.498 139 I N 3.693 124.237 120.570 -0.044 0.000 2.347 139 I HA 0.234 4.409 4.170 0.008 0.000 0.294 139 I C 1.200 177.280 176.117 -0.062 0.000 1.090 139 I CA 0.145 61.422 61.300 -0.039 0.000 1.314 139 I CB -0.523 37.466 38.000 -0.019 0.000 1.423 139 I HN 0.774 nan 8.210 nan 0.000 0.503 140 G N 4.694 113.449 108.800 -0.075 0.000 2.928 140 G HA2 0.440 4.405 3.960 0.008 0.000 0.163 140 G HA3 0.440 4.405 3.960 0.008 0.000 0.163 140 G C -0.368 174.475 174.900 -0.095 0.000 1.573 140 G CA -0.119 44.914 45.100 -0.112 0.000 1.084 140 G HN 0.579 nan 8.290 nan 0.000 0.569 141 S N -3.001 112.639 115.700 -0.101 0.000 2.556 141 S HA 0.184 4.658 4.470 0.008 0.000 0.280 141 S C 0.594 175.164 174.600 -0.050 0.000 1.141 141 S CA 0.222 58.392 58.200 -0.050 0.000 0.883 141 S CB 1.293 64.489 63.200 -0.006 0.000 1.103 141 S HN 1.113 nan 8.310 nan 0.000 0.453 142 V N 4.748 124.647 119.914 -0.025 0.000 2.370 142 V HA -0.170 3.955 4.120 0.008 0.000 0.252 142 V C 2.235 178.233 176.094 -0.159 0.000 1.068 142 V CA 3.148 65.416 62.300 -0.054 0.000 1.061 142 V CB -0.607 31.189 31.823 -0.046 0.000 0.656 142 V HN 1.227 nan 8.190 nan 0.000 0.455 143 V N -0.921 118.931 119.914 -0.103 0.000 2.809 143 V HA 0.079 4.204 4.120 0.008 0.000 0.256 143 V C 2.470 178.496 176.094 -0.113 0.000 1.080 143 V CA 1.828 64.076 62.300 -0.086 0.000 1.102 143 V CB -1.565 30.274 31.823 0.027 0.000 0.705 143 V HN 0.461 nan 8.190 nan 0.000 0.475 144 G N 0.319 109.035 108.800 -0.140 0.000 2.432 144 G HA2 -0.175 3.790 3.960 0.008 0.000 0.219 144 G HA3 -0.175 3.790 3.960 0.008 0.000 0.219 144 G C 1.613 176.428 174.900 -0.141 0.000 1.135 144 G CA 1.219 46.233 45.100 -0.145 0.000 0.767 144 G HN 0.602 nan 8.290 nan 0.000 0.550 145 S N 0.138 115.701 115.700 -0.228 0.000 2.468 145 S HA 0.329 4.804 4.470 0.008 0.000 0.226 145 S C 2.507 176.825 174.600 -0.469 0.000 1.051 145 S CA 0.569 58.563 58.200 -0.344 0.000 0.943 145 S CB 0.202 63.101 63.200 -0.502 0.000 0.810 145 S HN 0.488 nan 8.310 nan 0.000 0.509 146 A N 1.076 123.577 122.820 -0.532 0.000 2.030 146 A HA 0.558 4.883 4.320 0.008 0.000 0.215 146 A C 1.249 178.754 177.584 -0.132 0.000 1.164 146 A CA 0.709 52.546 52.037 -0.333 0.000 0.697 146 A CB -0.850 17.986 19.000 -0.273 0.000 0.827 146 A HN 0.908 nan 8.150 nan 0.000 0.457 147 G N -1.009 107.723 108.800 -0.113 0.000 2.755 147 G HA2 0.059 4.024 3.960 0.008 0.000 0.686 147 G HA3 0.059 4.024 3.960 0.008 0.000 0.686 147 G C -0.783 174.102 174.900 -0.024 0.000 1.427 147 G CA 0.001 45.076 45.100 -0.042 0.000 0.873 147 G HN 1.164 nan 8.290 nan 0.000 0.580 148 N N 0.464 119.177 118.700 0.020 0.000 2.554 148 N HA 0.603 5.348 4.740 0.008 0.000 0.271 148 N C -2.682 172.876 175.510 0.080 0.000 1.081 148 N CA -0.967 52.112 53.050 0.048 0.000 0.994 148 N CB 2.447 40.975 38.487 0.069 0.000 1.641 148 N HN 0.499 nan 8.380 nan 0.000 0.511 149 P HA 0.256 nan 4.420 nan 0.000 0.269 149 P C 0.666 178.028 177.300 0.104 0.000 1.209 149 P CA 0.594 63.752 63.100 0.096 0.000 0.776 149 P CB 0.653 32.416 31.700 0.106 0.000 0.876 150 G N 1.930 110.783 108.800 0.088 0.000 2.176 150 G HA2 -0.246 3.719 3.960 0.008 0.000 0.253 150 G HA3 -0.246 3.719 3.960 0.008 0.000 0.253 150 G C 0.348 175.297 174.900 0.082 0.000 0.979 150 G CA -0.034 45.113 45.100 0.079 0.000 0.641 150 G HN 0.609 nan 8.290 nan 0.000 0.530 151 Q N 0.204 120.065 119.800 0.101 0.000 2.139 151 Q HA 0.179 4.524 4.340 0.008 0.000 0.301 151 Q C 1.874 177.965 176.000 0.152 0.000 0.874 151 Q CA 0.552 56.428 55.803 0.121 0.000 1.116 151 Q CB 0.553 29.367 28.738 0.127 0.000 1.278 151 Q HN 0.597 nan 8.270 nan 0.000 0.426 152 T N -0.945 113.708 114.554 0.165 0.000 2.699 152 T HA -0.256 4.099 4.350 0.008 0.000 0.268 152 T C 1.648 176.511 174.700 0.272 0.000 1.036 152 T CA 2.032 64.262 62.100 0.216 0.000 1.147 152 T CB -0.303 68.709 68.868 0.240 0.000 0.862 152 T HN 0.391 nan 8.240 nan 0.000 0.446 153 N N 1.059 119.911 118.700 0.252 0.000 2.080 153 N HA -0.161 4.584 4.740 0.008 0.000 0.189 153 N C 1.759 177.206 175.510 -0.106 0.000 1.036 153 N CA 1.683 54.697 53.050 -0.060 0.000 0.846 153 N CB -1.296 37.142 38.487 -0.082 0.000 1.015 153 N HN 0.534 nan 8.380 nan 0.000 0.423 154 Y N 1.104 121.342 120.300 -0.103 0.000 2.145 154 Y HA -0.136 4.419 4.550 0.008 0.000 0.286 154 Y C 2.437 178.287 175.900 -0.085 0.000 1.145 154 Y CA 1.216 59.255 58.100 -0.102 0.000 1.148 154 Y CB -0.567 37.853 38.460 -0.067 0.000 0.981 154 Y HN 0.196 nan 8.280 nan 0.000 0.507 155 C N -0.144 119.174 119.300 0.030 0.000 2.425 155 C HA -0.133 4.332 4.460 0.008 0.000 0.277 155 C C 3.018 177.959 174.990 -0.081 0.000 1.280 155 C CA 0.973 59.964 59.018 -0.046 0.000 1.744 155 C CB -1.802 25.952 27.740 0.023 0.000 1.989 155 C HN 0.701 nan 8.230 nan 0.000 0.491 156 A N 0.775 123.569 122.820 -0.043 0.000 1.877 156 A HA 0.080 4.405 4.320 0.008 0.000 0.216 156 A C 2.396 179.902 177.584 -0.129 0.000 1.186 156 A CA 2.089 54.105 52.037 -0.035 0.000 0.620 156 A CB -0.968 18.065 19.000 0.054 0.000 0.822 156 A HN 0.561 nan 8.150 nan 0.000 0.443 157 A N -0.412 122.271 122.820 -0.228 0.000 1.877 157 A HA -0.147 4.178 4.320 0.008 0.000 0.216 157 A C 2.057 179.488 177.584 -0.255 0.000 1.186 157 A CA 1.868 53.750 52.037 -0.259 0.000 0.620 157 A CB -0.333 18.483 19.000 -0.308 0.000 0.822 157 A HN 0.327 nan 8.150 nan 0.000 0.443 158 K N -0.150 120.047 120.400 -0.338 0.000 2.217 158 K HA 0.122 4.447 4.320 0.008 0.000 0.202 158 K C 2.122 178.614 176.600 -0.180 0.000 1.051 158 K CA 1.140 57.236 56.287 -0.320 0.000 0.952 158 K CB -0.723 31.497 32.500 -0.467 0.000 0.736 158 K HN 0.454 nan 8.250 nan 0.000 0.453 159 A N 0.887 123.624 122.820 -0.139 0.000 1.929 159 A HA -0.008 4.317 4.320 0.008 0.000 0.216 159 A C 2.424 179.982 177.584 -0.043 0.000 1.176 159 A CA 1.760 53.753 52.037 -0.073 0.000 0.628 159 A CB -0.902 18.069 19.000 -0.049 0.000 0.816 159 A HN 0.337 nan 8.150 nan 0.000 0.444 160 G N -0.501 108.266 108.800 -0.054 0.000 2.432 160 G HA2 -0.078 3.887 3.960 0.008 0.000 0.219 160 G HA3 -0.078 3.887 3.960 0.008 0.000 0.219 160 G C 1.442 176.346 174.900 0.006 0.000 1.135 160 G CA 1.156 46.244 45.100 -0.020 0.000 0.767 160 G HN 0.300 nan 8.290 nan 0.000 0.550 161 V N 1.093 120.977 119.914 -0.049 0.000 2.407 161 V HA -0.161 3.964 4.120 0.008 0.000 0.248 161 V C 2.751 178.877 176.094 0.052 0.000 1.055 161 V CA 1.455 63.738 62.300 -0.028 0.000 1.049 161 V CB -0.334 31.430 31.823 -0.099 0.000 0.662 161 V HN 0.409 nan 8.190 nan 0.000 0.455 162 I N 0.626 121.204 120.570 0.012 0.000 2.202 162 I HA -0.136 4.039 4.170 0.008 0.000 0.242 162 I C 2.665 178.815 176.117 0.055 0.000 1.091 162 I CA 1.671 62.985 61.300 0.023 0.000 1.368 162 I CB -1.030 36.968 38.000 -0.004 0.000 1.058 162 I HN 0.392 nan 8.210 nan 0.000 0.410 163 G N 0.831 109.667 108.800 0.060 0.000 2.469 163 G HA2 -0.342 3.623 3.960 0.008 0.000 0.219 163 G HA3 -0.342 3.623 3.960 0.008 0.000 0.219 163 G C 1.653 176.612 174.900 0.098 0.000 1.150 163 G CA 0.818 45.959 45.100 0.068 0.000 0.763 163 G HN 0.371 nan 8.290 nan 0.000 0.561 164 F N 2.105 122.047 119.950 -0.014 0.000 2.134 164 F HA -0.090 4.442 4.527 0.008 0.000 0.299 164 F C 2.872 178.675 175.800 0.004 0.000 1.097 164 F CA 1.925 59.923 58.000 -0.004 0.000 1.264 164 F CB -0.147 38.851 39.000 -0.003 0.000 1.001 164 F HN 0.156 nan 8.300 nan 0.000 0.479 165 S N 0.396 116.202 115.700 0.176 0.000 2.368 165 S HA -0.160 4.315 4.470 0.008 0.000 0.224 165 S C 1.854 176.413 174.600 -0.068 0.000 1.029 165 S CA 1.330 59.564 58.200 0.057 0.000 0.988 165 S CB -0.287 62.965 63.200 0.087 0.000 0.838 165 S HN 0.387 nan 8.310 nan 0.000 0.462 166 K N 1.170 121.549 120.400 -0.034 0.000 2.026 166 K HA -0.047 4.277 4.320 0.008 0.000 0.208 166 K C 2.567 179.187 176.600 0.033 0.000 1.048 166 K CA 1.374 57.638 56.287 -0.038 0.000 0.929 166 K CB -0.390 32.131 32.500 0.034 0.000 0.713 166 K HN 0.255 nan 8.250 nan 0.000 0.439 167 S N 1.262 116.979 115.700 0.030 0.000 2.359 167 S HA -0.152 4.323 4.470 0.008 0.000 0.224 167 S C 1.974 176.554 174.600 -0.033 0.000 1.035 167 S CA 1.114 59.342 58.200 0.048 0.000 1.018 167 S CB -0.232 62.913 63.200 -0.092 0.000 0.876 167 S HN 0.243 nan 8.310 nan 0.000 0.448 168 L N 1.912 122.978 121.223 -0.261 0.000 2.083 168 L HA 0.152 4.497 4.340 0.008 0.000 0.209 168 L C 2.511 179.290 176.870 -0.151 0.000 1.083 168 L CA 1.974 56.642 54.840 -0.286 0.000 0.752 168 L CB -1.283 40.482 42.059 -0.490 0.000 0.899 168 L HN 0.346 nan 8.230 nan 0.000 0.433 169 A N -1.031 121.689 122.820 -0.166 0.000 1.917 169 A HA -0.299 4.026 4.320 0.008 0.000 0.219 169 A C 2.148 179.611 177.584 -0.202 0.000 1.182 169 A CA 2.232 54.142 52.037 -0.210 0.000 0.633 169 A CB -1.225 17.595 19.000 -0.299 0.000 0.819 169 A HN 0.568 nan 8.150 nan 0.000 0.448 170 Y N 0.050 120.285 120.300 -0.109 0.000 2.165 170 Y HA -0.193 4.363 4.550 0.009 0.000 0.286 170 Y C 2.510 178.361 175.900 -0.082 0.000 1.155 170 Y CA 1.840 59.887 58.100 -0.089 0.000 1.164 170 Y CB -0.346 38.064 38.460 -0.084 0.000 0.978 170 Y HN 0.450 nan 8.280 nan 0.000 0.513 171 E N -0.649 119.591 120.200 0.066 0.000 2.152 171 E HA -0.108 4.247 4.350 0.008 0.000 0.192 171 E C 1.840 178.431 176.600 -0.014 0.000 0.983 171 E CA 1.584 57.991 56.400 0.012 0.000 0.818 171 E CB -0.053 29.633 29.700 -0.024 0.000 0.758 171 E HN 0.444 nan 8.360 nan 0.000 0.467 172 V N -3.208 116.681 119.914 -0.041 0.000 3.578 172 V HA 0.403 4.528 4.120 0.008 0.000 0.290 172 V C 1.804 177.859 176.094 -0.065 0.000 1.376 172 V CA 0.487 62.756 62.300 -0.052 0.000 1.083 172 V CB 0.476 32.258 31.823 -0.068 0.000 0.911 172 V HN 0.111 nan 8.190 nan 0.000 0.433 173 A N 2.233 125.012 122.820 -0.069 0.000 1.940 173 A HA -0.156 4.169 4.320 0.008 0.000 0.219 173 A C 2.478 180.035 177.584 -0.045 0.000 1.176 173 A CA 2.376 54.364 52.037 -0.082 0.000 0.631 173 A CB -0.869 18.070 19.000 -0.102 0.000 0.814 173 A HN 1.029 nan 8.150 nan 0.000 0.446 174 S N -0.999 114.688 115.700 -0.020 0.000 2.474 174 S HA -0.035 4.440 4.470 0.008 0.000 0.235 174 S C 1.456 176.057 174.600 0.001 0.000 0.997 174 S CA 1.020 59.219 58.200 -0.001 0.000 0.949 174 S CB -0.200 63.005 63.200 0.009 0.000 0.766 174 S HN 0.452 nan 8.310 nan 0.000 0.517 175 R N 1.702 122.195 120.500 -0.012 0.000 2.466 175 R HA 0.341 4.686 4.340 0.008 0.000 0.279 175 R C -0.199 176.094 176.300 -0.013 0.000 0.976 175 R CA 0.060 56.158 56.100 -0.002 0.000 1.081 175 R CB -0.360 29.938 30.300 -0.003 0.000 1.215 175 R HN 0.358 nan 8.270 nan 0.000 0.546 176 N N 0.213 118.893 118.700 -0.034 0.000 2.754 176 N HA -0.214 4.531 4.740 0.008 0.000 0.248 176 N C -0.864 174.506 175.510 -0.233 0.000 1.093 176 N CA 0.974 53.979 53.050 -0.076 0.000 0.699 176 N CB -1.513 36.991 38.487 0.027 0.000 1.016 176 N HN 0.309 nan 8.380 nan 0.000 0.552 177 I N 0.735 121.183 120.570 -0.204 0.000 2.378 177 I HA 0.238 4.413 4.170 0.008 0.000 0.291 177 I C 0.868 176.839 176.117 -0.243 0.000 0.992 177 I CA -0.596 60.541 61.300 -0.272 0.000 1.154 177 I CB 1.778 39.675 38.000 -0.173 0.000 1.315 177 I HN 0.071 nan 8.210 nan 0.000 0.448 178 T N 3.301 117.676 114.554 -0.298 0.000 2.902 178 T HA 0.744 5.098 4.350 0.008 0.000 0.283 178 T C -0.511 174.074 174.700 -0.191 0.000 1.009 178 T CA -0.682 61.278 62.100 -0.233 0.000 1.051 178 T CB 1.882 70.608 68.868 -0.237 0.000 0.999 178 T HN 0.230 nan 8.240 nan 0.000 0.474 179 V N 3.652 123.473 119.914 -0.156 0.000 2.482 179 V HA 0.574 4.699 4.120 0.008 0.000 0.295 179 V C -0.713 175.323 176.094 -0.096 0.000 1.026 179 V CA -0.878 61.358 62.300 -0.106 0.000 0.856 179 V CB 1.333 33.102 31.823 -0.090 0.000 1.001 179 V HN 0.980 nan 8.190 nan 0.000 0.424 180 N N 2.322 120.978 118.700 -0.073 0.000 2.647 180 N HA 0.740 5.485 4.740 0.008 0.000 0.266 180 N C -1.569 173.911 175.510 -0.049 0.000 1.373 180 N CA -0.454 52.554 53.050 -0.069 0.000 0.807 180 N CB 2.765 41.206 38.487 -0.078 0.000 1.513 180 N HN 0.334 nan 8.380 nan 0.000 0.505 181 V N 1.118 120.996 119.914 -0.059 0.000 2.588 181 V HA 0.418 4.543 4.120 0.008 0.000 0.304 181 V C -0.394 175.649 176.094 -0.085 0.000 1.042 181 V CA -0.752 61.508 62.300 -0.067 0.000 0.877 181 V CB 2.054 33.831 31.823 -0.078 0.000 0.996 181 V HN 0.351 nan 8.190 nan 0.000 0.425 182 V N 3.868 123.743 119.914 -0.066 0.000 2.370 182 V HA 0.722 4.847 4.120 0.008 0.000 0.283 182 V C 0.417 176.469 176.094 -0.071 0.000 1.023 182 V CA -0.401 61.863 62.300 -0.059 0.000 0.857 182 V CB 1.585 33.400 31.823 -0.013 0.000 0.985 182 V HN 0.983 nan 8.190 nan 0.000 0.443 183 A N 8.007 130.764 122.820 -0.105 0.000 2.316 183 A HA 0.814 5.139 4.320 0.008 0.000 0.324 183 A C -2.719 174.878 177.584 0.022 0.000 1.375 183 A CA -1.679 50.318 52.037 -0.067 0.000 0.882 183 A CB 0.602 19.521 19.000 -0.135 0.000 1.152 183 A HN 0.603 nan 8.150 nan 0.000 0.512 184 P HA 0.327 nan 4.420 nan 0.000 0.275 184 P C 0.857 178.179 177.300 0.036 0.000 1.228 184 P CA 0.114 63.240 63.100 0.044 0.000 0.786 184 P CB 1.360 33.080 31.700 0.034 0.000 0.927 185 G N 1.294 110.131 108.800 0.061 0.000 3.086 185 G HA2 0.233 4.198 3.960 0.008 0.000 0.159 185 G HA3 0.233 4.198 3.960 0.008 0.000 0.159 185 G C -0.768 174.108 174.900 -0.040 0.000 1.654 185 G CA -0.384 44.733 45.100 0.028 0.000 1.078 185 G HN 0.345 nan 8.290 nan 0.000 0.558 186 F N 0.733 120.731 119.950 0.079 0.000 2.420 186 F HA 0.468 5.000 4.527 0.008 0.000 0.352 186 F C 0.231 176.066 175.800 0.058 0.000 1.108 186 F CA -0.126 57.916 58.000 0.070 0.000 1.162 186 F CB 1.304 40.347 39.000 0.072 0.000 1.118 186 F HN -0.129 nan 8.300 nan 0.000 0.510 187 I N 3.084 123.778 120.570 0.208 0.000 2.533 187 I HA 0.340 4.515 4.170 0.008 0.000 0.290 187 I C -0.106 176.084 176.117 0.122 0.000 1.056 187 I CA -1.117 60.266 61.300 0.139 0.000 1.057 187 I CB 1.374 39.431 38.000 0.093 0.000 1.240 187 I HN 0.556 nan 8.210 nan 0.000 0.423 188 A N 4.373 127.252 122.820 0.098 0.000 2.492 188 A HA 0.509 4.833 4.320 0.008 0.000 0.254 188 A C 0.374 177.993 177.584 0.059 0.000 1.091 188 A CA 0.328 52.409 52.037 0.073 0.000 0.768 188 A CB 0.235 19.267 19.000 0.054 0.000 1.028 188 A HN 0.818 nan 8.150 nan 0.000 0.498 195 L N 2.875 124.099 121.223 0.002 0.000 2.331 195 L HA 0.281 4.626 4.340 0.008 0.000 0.278 195 L C 0.928 177.784 176.870 -0.022 0.000 1.106 195 L CA -0.317 54.524 54.840 0.001 0.000 0.824 195 L CB 1.107 43.159 42.059 -0.011 0.000 1.142 195 L HN 0.496 nan 8.230 nan 0.000 0.443 196 T N -2.044 112.496 114.554 -0.024 0.000 2.860 196 T HA 0.052 4.407 4.350 0.008 0.000 0.299 196 T C 0.742 175.388 174.700 -0.090 0.000 1.045 196 T CA -0.789 61.280 62.100 -0.052 0.000 1.071 196 T CB 1.289 70.124 68.868 -0.054 0.000 0.985 196 T HN 0.458 nan 8.240 nan 0.000 0.537 197 D N 0.103 120.444 120.400 -0.098 0.000 2.144 197 D HA -0.090 4.555 4.640 0.008 0.000 0.199 197 D C 1.894 178.077 176.300 -0.195 0.000 0.984 197 D CA 1.310 55.239 54.000 -0.119 0.000 0.834 197 D CB -0.178 40.567 40.800 -0.092 0.000 0.955 197 D HN 0.910 nan 8.370 nan 0.000 0.465 198 E N 0.481 120.529 120.200 -0.254 0.000 2.031 198 E HA -0.234 4.121 4.350 0.008 0.000 0.193 198 E C 1.958 178.173 176.600 -0.642 0.000 0.994 198 E CA 1.073 57.172 56.400 -0.502 0.000 0.800 198 E CB 0.044 29.444 29.700 -0.501 0.000 0.752 198 E HN 0.227 nan 8.360 nan 0.000 0.447 199 Q N 0.508 120.110 119.800 -0.330 0.000 2.061 199 Q HA -0.217 4.128 4.340 0.008 0.000 0.204 199 Q C 2.208 178.017 176.000 -0.318 0.000 0.984 199 Q CA 1.970 57.680 55.803 -0.156 0.000 0.846 199 Q CB -0.138 28.663 28.738 0.105 0.000 0.902 199 Q HN 0.147 nan 8.270 nan 0.000 0.421 200 K N -0.154 120.105 120.400 -0.234 0.000 2.063 200 K HA -0.183 4.142 4.320 0.008 0.000 0.208 200 K C 2.281 178.774 176.600 -0.179 0.000 1.048 200 K CA 1.507 57.672 56.287 -0.204 0.000 0.928 200 K CB -0.194 32.228 32.500 -0.131 0.000 0.713 200 K HN 0.057 nan 8.250 nan 0.000 0.442 201 S N -0.139 115.453 115.700 -0.180 0.000 2.368 201 S HA -0.062 4.413 4.470 0.008 0.000 0.224 201 S C 1.728 176.364 174.600 0.060 0.000 1.029 201 S CA 0.875 59.023 58.200 -0.086 0.000 0.988 201 S CB -0.360 62.773 63.200 -0.111 0.000 0.838 201 S HN 0.413 nan 8.310 nan 0.000 0.462 202 F N 1.395 121.284 119.950 -0.102 0.000 2.126 202 F HA -0.129 4.403 4.527 0.008 0.000 0.299 202 F C 2.232 177.923 175.800 -0.181 0.000 1.096 202 F CA 0.487 58.445 58.000 -0.071 0.000 1.255 202 F CB -0.243 38.799 39.000 0.070 0.000 0.997 202 F HN 0.254 nan 8.300 nan 0.000 0.479 203 I N 0.593 121.018 120.570 -0.241 0.000 2.163 203 I HA -0.316 3.859 4.170 0.008 0.000 0.243 203 I C 2.739 178.802 176.117 -0.091 0.000 1.085 203 I CA 1.630 62.752 61.300 -0.297 0.000 1.347 203 I CB -1.574 36.188 38.000 -0.397 0.000 1.044 203 I HN 0.049 nan 8.210 nan 0.000 0.408 204 A N 0.453 123.238 122.820 -0.058 0.000 2.015 204 A HA -0.150 4.175 4.320 0.008 0.000 0.219 204 A C 2.275 179.866 177.584 0.012 0.000 1.163 204 A CA 2.186 54.210 52.037 -0.022 0.000 0.646 204 A CB -0.713 18.274 19.000 -0.021 0.000 0.806 204 A HN 0.582 nan 8.150 nan 0.000 0.448 205 T N -4.192 110.388 114.554 0.044 0.000 3.000 205 T HA 0.213 4.568 4.350 0.008 0.000 0.248 205 T C 1.564 176.291 174.700 0.045 0.000 1.034 205 T CA 0.672 62.803 62.100 0.053 0.000 1.060 205 T CB 0.045 68.963 68.868 0.083 0.000 0.983 205 T HN 0.395 nan 8.240 nan 0.000 0.482 206 K N 0.486 120.920 120.400 0.057 0.000 2.354 206 K HA 0.414 4.738 4.320 0.008 0.000 0.194 206 K C 0.129 176.767 176.600 0.065 0.000 1.045 206 K CA 0.117 56.436 56.287 0.052 0.000 1.026 206 K CB 0.532 33.065 32.500 0.055 0.000 0.866 206 K HN 0.388 nan 8.250 nan 0.000 0.530 207 I N 2.640 123.247 120.570 0.063 0.000 2.315 207 I HA 0.114 4.289 4.170 0.008 0.000 0.291 207 I C -1.871 174.268 176.117 0.037 0.000 1.006 207 I CA -2.326 59.012 61.300 0.063 0.000 1.265 207 I CB 1.385 39.426 38.000 0.068 0.000 1.387 207 I HN -0.194 nan 8.210 nan 0.000 0.475 208 P HA -0.189 nan 4.420 nan 0.000 0.216 208 P C 1.491 178.801 177.300 0.017 0.000 1.153 208 P CA 1.316 64.428 63.100 0.020 0.000 0.858 208 P CB 0.184 31.894 31.700 0.016 0.000 0.789 209 S N -2.259 113.454 115.700 0.021 0.000 2.496 209 S HA 0.188 4.663 4.470 0.008 0.000 0.224 209 S C 1.752 176.360 174.600 0.012 0.000 0.996 209 S CA 0.621 58.831 58.200 0.017 0.000 0.927 209 S CB -1.224 61.988 63.200 0.020 0.000 0.774 209 S HN 0.298 nan 8.310 nan 0.000 0.524 210 G N 0.628 109.435 108.800 0.012 0.000 2.155 210 G HA2 -0.242 3.722 3.960 0.008 0.000 0.257 210 G HA3 -0.242 3.722 3.960 0.008 0.000 0.257 210 G C -0.204 174.692 174.900 -0.008 0.000 0.983 210 G CA 0.275 45.374 45.100 -0.002 0.000 0.676 210 G HN 0.607 nan 8.290 nan 0.000 0.528 211 Q N -0.511 119.294 119.800 0.009 0.000 2.282 211 Q HA 0.618 4.963 4.340 0.008 0.000 0.260 211 Q C 0.327 176.345 176.000 0.031 0.000 0.964 211 Q CA -0.813 54.998 55.803 0.013 0.000 0.880 211 Q CB 2.290 31.041 28.738 0.021 0.000 1.286 211 Q HN 0.477 nan 8.270 nan 0.000 0.445 212 I N 1.052 121.638 120.570 0.027 0.000 2.720 212 I HA 0.241 4.416 4.170 0.008 0.000 0.287 212 I C 0.520 176.687 176.117 0.083 0.000 1.090 212 I CA 0.208 61.551 61.300 0.071 0.000 1.384 212 I CB 0.800 38.837 38.000 0.061 0.000 1.420 212 I HN 0.690 nan 8.210 nan 0.000 0.575 213 G N 4.976 113.845 108.800 0.115 0.000 2.535 213 G HA2 0.398 4.362 3.960 0.008 0.000 0.282 213 G HA3 0.398 4.362 3.960 0.008 0.000 0.282 213 G C -1.035 173.912 174.900 0.078 0.000 1.350 213 G CA -0.471 44.683 45.100 0.091 0.000 1.039 213 G HN 0.775 nan 8.290 nan 0.000 0.509 214 E N -1.022 119.218 120.200 0.067 0.000 2.336 214 E HA 0.424 4.779 4.350 0.008 0.000 0.267 214 E C -2.377 174.260 176.600 0.061 0.000 0.906 214 E CA -1.878 54.558 56.400 0.059 0.000 0.781 214 E CB 2.507 32.234 29.700 0.046 0.000 1.261 214 E HN 0.081 nan 8.360 nan 0.000 0.436 215 P HA -0.194 nan 4.420 nan 0.000 0.216 215 P C 0.736 178.076 177.300 0.066 0.000 1.150 215 P CA 1.455 64.597 63.100 0.069 0.000 0.843 215 P CB 0.139 31.888 31.700 0.081 0.000 0.787 216 K N -0.591 119.843 120.400 0.057 0.000 2.147 216 K HA -0.154 4.171 4.320 0.008 0.000 0.205 216 K C 1.648 178.281 176.600 0.055 0.000 1.049 216 K CA 1.342 57.661 56.287 0.053 0.000 0.936 216 K CB -0.576 31.948 32.500 0.040 0.000 0.722 216 K HN 0.180 nan 8.250 nan 0.000 0.446 217 D N 0.980 121.413 120.400 0.054 0.000 2.133 217 D HA -0.185 4.460 4.640 0.008 0.000 0.195 217 D C 1.809 178.144 176.300 0.059 0.000 0.997 217 D CA 1.127 55.160 54.000 0.054 0.000 0.840 217 D CB -0.033 40.802 40.800 0.058 0.000 0.947 217 D HN 0.129 nan 8.370 nan 0.000 0.452 218 I N 0.945 121.551 120.570 0.060 0.000 2.333 218 I HA -0.076 4.099 4.170 0.008 0.000 0.246 218 I C 2.541 178.694 176.117 0.059 0.000 1.106 218 I CA 0.375 61.709 61.300 0.057 0.000 1.411 218 I CB -1.445 36.587 38.000 0.053 0.000 1.082 218 I HN -0.142 nan 8.210 nan 0.000 0.420 219 A N 1.188 124.046 122.820 0.063 0.000 1.902 219 A HA -0.115 4.209 4.320 0.008 0.000 0.217 219 A C 2.575 180.203 177.584 0.073 0.000 1.181 219 A CA 2.014 54.089 52.037 0.064 0.000 0.623 219 A CB -0.763 18.278 19.000 0.069 0.000 0.818 219 A HN 0.394 nan 8.150 nan 0.000 0.443 220 A N -0.197 122.668 122.820 0.076 0.000 1.902 220 A HA 0.160 4.485 4.320 0.008 0.000 0.217 220 A C 2.498 180.157 177.584 0.125 0.000 1.181 220 A CA 2.108 54.198 52.037 0.089 0.000 0.623 220 A CB -0.964 18.076 19.000 0.068 0.000 0.818 220 A HN 1.032 nan 8.150 nan 0.000 0.443 221 A N -0.583 122.304 122.820 0.111 0.000 1.898 221 A HA 0.037 4.362 4.320 0.008 0.000 0.216 221 A C 2.225 179.902 177.584 0.154 0.000 1.181 221 A CA 1.683 53.809 52.037 0.148 0.000 0.620 221 A CB -0.949 18.111 19.000 0.099 0.000 0.819 221 A HN 0.379 nan 8.150 nan 0.000 0.442 222 V N 0.019 119.988 119.914 0.091 0.000 2.287 222 V HA -0.280 3.845 4.120 0.008 0.000 0.248 222 V C 3.060 179.188 176.094 0.058 0.000 1.053 222 V CA 2.069 64.402 62.300 0.056 0.000 1.027 222 V CB -1.287 30.557 31.823 0.035 0.000 0.646 222 V HN 0.611 nan 8.190 nan 0.000 0.447 223 A N -0.499 122.370 122.820 0.081 0.000 1.933 223 A HA -0.227 4.098 4.320 0.008 0.000 0.218 223 A C 2.101 179.748 177.584 0.105 0.000 1.175 223 A CA 1.963 54.047 52.037 0.078 0.000 0.628 223 A CB -0.680 18.369 19.000 0.080 0.000 0.814 223 A HN 0.552 nan 8.150 nan 0.000 0.444 224 F N 0.761 120.729 119.950 0.030 0.000 2.102 224 F HA -0.126 4.403 4.527 0.004 0.000 0.298 224 F C 1.822 177.642 175.800 0.033 0.000 1.105 224 F CA 1.677 59.697 58.000 0.033 0.000 1.239 224 F CB -0.477 38.540 39.000 0.028 0.000 0.991 224 F HN 0.131 nan 8.300 nan 0.000 0.474 225 L N 0.125 121.197 121.223 -0.252 0.000 2.127 225 L HA -0.188 4.157 4.340 0.008 0.000 0.211 225 L C 2.639 179.357 176.870 -0.253 0.000 1.089 225 L CA 1.133 55.767 54.840 -0.343 0.000 0.757 225 L CB -1.111 40.876 42.059 -0.119 0.000 0.899 225 L HN 0.308 nan 8.230 nan 0.000 0.434 226 A N -0.484 122.261 122.820 -0.124 0.000 2.119 226 A HA -0.009 4.316 4.320 0.008 0.000 0.216 226 A C 1.444 179.055 177.584 0.044 0.000 1.152 226 A CA 0.625 52.641 52.037 -0.036 0.000 0.708 226 A CB -0.345 18.669 19.000 0.024 0.000 0.805 226 A HN 0.456 nan 8.150 nan 0.000 0.460 227 S N -0.579 115.099 115.700 -0.036 0.000 2.603 227 S HA 0.251 4.725 4.470 0.008 0.000 0.268 227 S C 0.726 175.372 174.600 0.077 0.000 1.317 227 S CA 0.316 58.537 58.200 0.035 0.000 1.012 227 S CB 1.196 64.398 63.200 0.004 0.000 0.926 227 S HN 0.309 nan 8.310 nan 0.000 0.539 228 E N 0.989 121.284 120.200 0.157 0.000 2.204 228 E HA -0.196 4.159 4.350 0.008 0.000 0.195 228 E C 1.798 178.455 176.600 0.095 0.000 0.990 228 E CA 1.799 58.322 56.400 0.205 0.000 0.821 228 E CB -0.366 29.423 29.700 0.149 0.000 0.750 228 E HN 0.909 nan 8.360 nan 0.000 0.477 229 E N -0.680 119.547 120.200 0.045 0.000 2.418 229 E HA -0.048 4.307 4.350 0.008 0.000 0.197 229 E C 1.116 177.712 176.600 -0.007 0.000 1.026 229 E CA 0.795 57.226 56.400 0.052 0.000 0.862 229 E CB 0.008 29.780 29.700 0.119 0.000 0.799 229 E HN 0.229 nan 8.360 nan 0.000 0.518 230 A N 2.031 124.738 122.820 -0.188 0.000 2.462 230 A HA 0.075 4.400 4.320 0.008 0.000 0.261 230 A C 1.717 179.230 177.584 -0.118 0.000 1.323 230 A CA -0.129 51.733 52.037 -0.292 0.000 0.913 230 A CB -0.391 18.141 19.000 -0.781 0.000 1.028 230 A HN 0.323 nan 8.150 nan 0.000 0.511 231 K N -1.656 118.733 120.400 -0.017 0.000 2.281 231 K HA -0.185 4.140 4.320 0.008 0.000 0.203 231 K C 1.099 177.747 176.600 0.080 0.000 1.046 231 K CA 1.558 57.855 56.287 0.017 0.000 0.938 231 K CB -0.358 32.191 32.500 0.083 0.000 0.737 231 K HN 0.375 nan 8.250 nan 0.000 0.458 232 Y N 1.516 121.784 120.300 -0.055 0.000 2.485 232 Y HA 0.368 4.924 4.550 0.010 0.000 0.260 232 Y C -0.161 175.710 175.900 -0.048 0.000 1.173 232 Y CA -1.446 56.629 58.100 -0.042 0.000 1.252 232 Y CB 0.437 38.891 38.460 -0.011 0.000 1.123 232 Y HN -0.083 nan 8.280 nan 0.000 0.524 233 I N 0.839 121.374 120.570 -0.059 0.000 2.328 233 I HA 0.280 4.454 4.170 0.008 0.000 0.287 233 I C 0.031 176.054 176.117 -0.157 0.000 1.012 233 I CA -0.223 61.011 61.300 -0.110 0.000 1.195 233 I CB 1.289 39.263 38.000 -0.043 0.000 1.350 233 I HN -0.097 nan 8.210 nan 0.000 0.464 234 T N 3.284 117.720 114.554 -0.197 0.000 2.894 234 T HA 0.556 4.911 4.350 0.008 0.000 0.309 234 T C 0.460 175.035 174.700 -0.208 0.000 1.208 234 T CA 0.360 62.341 62.100 -0.200 0.000 1.016 234 T CB 1.624 70.357 68.868 -0.224 0.000 1.192 234 T HN 0.916 nan 8.240 nan 0.000 0.491 235 G N 2.368 111.054 108.800 -0.190 0.000 2.153 235 G HA2 -0.168 3.797 3.960 0.008 0.000 0.252 235 G HA3 -0.168 3.797 3.960 0.008 0.000 0.252 235 G C -0.067 174.763 174.900 -0.116 0.000 0.994 235 G CA 0.337 45.329 45.100 -0.179 0.000 0.698 235 G HN 0.709 nan 8.290 nan 0.000 0.521 236 Q N -0.207 119.535 119.800 -0.096 0.000 2.241 236 Q HA 0.702 5.047 4.340 0.008 0.000 0.262 236 Q C -0.260 175.699 176.000 -0.067 0.000 1.014 236 Q CA -0.237 55.527 55.803 -0.065 0.000 0.885 236 Q CB 1.626 30.334 28.738 -0.051 0.000 1.311 236 Q HN 0.186 nan 8.270 nan 0.000 0.461 237 T N 1.815 116.325 114.554 -0.073 0.000 2.833 237 T HA 0.354 4.709 4.350 0.008 0.000 0.297 237 T C -0.691 173.878 174.700 -0.219 0.000 1.015 237 T CA -0.503 61.497 62.100 -0.167 0.000 0.963 237 T CB 0.495 69.239 68.868 -0.207 0.000 0.955 237 T HN 0.235 nan 8.240 nan 0.000 0.449 238 L N 5.389 126.505 121.223 -0.178 0.000 2.255 238 L HA 0.356 4.701 4.340 0.008 0.000 0.289 238 L C -0.322 176.466 176.870 -0.136 0.000 1.046 238 L CA -0.348 54.439 54.840 -0.088 0.000 0.816 238 L CB -0.082 41.983 42.059 0.010 0.000 1.197 238 L HN 0.610 nan 8.230 nan 0.000 0.427 239 H N 5.213 124.324 119.070 0.069 0.000 2.723 239 H HA 0.305 4.866 4.556 0.008 0.000 0.294 239 H C -0.676 174.693 175.328 0.069 0.000 1.079 239 H CA -0.338 55.758 56.048 0.081 0.000 1.411 239 H CB 1.286 31.128 29.762 0.133 0.000 1.439 239 H HN 0.368 nan 8.280 nan 0.000 0.474 240 V N 5.105 125.111 119.914 0.154 0.000 2.239 240 V HA 0.046 4.170 4.120 0.008 0.000 0.267 240 V C 0.305 176.473 176.094 0.124 0.000 1.056 240 V CA -0.621 61.749 62.300 0.116 0.000 0.830 240 V CB 0.089 31.960 31.823 0.080 0.000 1.090 240 V HN 0.783 nan 8.190 nan 0.000 0.459 241 N N 1.572 120.354 118.700 0.136 0.000 2.217 241 N HA 0.225 4.969 4.740 0.008 0.000 0.239 241 N C 1.057 176.647 175.510 0.133 0.000 1.330 241 N CA 0.253 53.390 53.050 0.144 0.000 0.838 241 N CB 0.782 39.367 38.487 0.163 0.000 1.287 241 N HN 0.602 nan 8.380 nan 0.000 0.498 242 G N -0.811 108.051 108.800 0.103 0.000 2.168 242 G HA2 0.172 4.137 3.960 0.008 0.000 0.263 242 G HA3 0.172 4.137 3.960 0.008 0.000 0.263 242 G C 0.729 175.669 174.900 0.067 0.000 0.977 242 G CA 0.581 45.730 45.100 0.082 0.000 0.659 242 G HN 1.477 nan 8.290 nan 0.000 0.533 247 A N 0.000 122.534 122.820 -0.477 0.000 2.254 247 A HA 0.000 4.325 4.320 0.008 0.000 0.244 247 A CA 0.000 51.882 52.037 -0.259 0.000 0.836 247 A CB 0.000 19.028 19.000 0.046 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486