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 2aut_1_D DATA FIRST_RESID 5 DATA SEQUENCE PSTLNPGTNV AKLAEQAPVH WVSVAQIENS LTGRPPMAVG FDIDDTVLFS DATA SEQUENCE SPGFWRGKKT YSPDSDDYLK NPAFWEKMNN GWDEFSIPKE AARQLIDMHV DATA SEQUENCE RRGDSIYFVT GRSQTKTETV SKTLADNFHI PAANMNPVIF AGDKPEQNTN DATA SEQUENCE VQWLQEKNMR IFYGDSDNDI TAARDCGIRG IRILRAANST YKPLPQAGAF DATA SEQUENCE GEEVIVNSEY 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.304 177.300 0.006 0.000 1.155 5 P CA 0.000 63.104 63.100 0.007 0.000 0.800 5 P CB 0.000 31.705 31.700 0.008 0.000 0.726 6 S N -0.716 114.987 115.700 0.006 0.000 2.577 6 S HA 0.227 4.698 4.470 0.002 0.000 0.219 6 S C 0.385 174.987 174.600 0.004 0.000 0.962 6 S CA 0.061 58.264 58.200 0.005 0.000 0.921 6 S CB -0.238 62.965 63.200 0.005 0.000 0.789 6 S HN 0.138 nan 8.310 nan 0.000 0.497 7 T N 3.027 117.583 114.554 0.004 0.000 2.743 7 T HA 0.409 4.761 4.350 0.002 0.000 0.292 7 T C 0.829 175.531 174.700 0.003 0.000 0.972 7 T CA -0.594 61.508 62.100 0.003 0.000 0.967 7 T CB 1.581 70.451 68.868 0.004 0.000 0.926 7 T HN 0.104 nan 8.240 nan 0.000 0.459 8 L N 3.317 124.542 121.223 0.002 0.000 1.994 8 L HA 0.057 4.398 4.340 0.002 0.000 0.208 8 L C 0.699 177.570 176.870 0.001 0.000 1.071 8 L CA 1.819 56.660 54.840 0.002 0.000 0.745 8 L CB -0.077 41.982 42.059 0.001 0.000 0.892 8 L HN 0.541 nan 8.230 nan 0.000 0.431 9 N N 0.250 118.951 118.700 0.001 0.000 2.904 9 N HA 0.252 4.993 4.740 0.002 0.000 0.257 9 N C -1.767 173.744 175.510 0.002 0.000 1.363 9 N CA -0.650 52.401 53.050 0.001 0.000 0.856 9 N CB 0.834 39.321 38.487 0.001 0.000 1.166 9 N HN 0.315 nan 8.380 nan 0.000 0.499 10 P HA -0.011 nan 4.420 nan 0.000 0.223 10 P C 0.908 178.210 177.300 0.002 0.000 1.151 10 P CA 0.789 63.891 63.100 0.003 0.000 0.787 10 P CB 0.552 32.254 31.700 0.003 0.000 0.788 11 G N -0.750 108.051 108.800 0.002 0.000 2.692 11 G HA2 -0.105 3.856 3.960 0.002 0.000 0.248 11 G HA3 -0.105 3.856 3.960 0.002 0.000 0.248 11 G C -0.367 174.534 174.900 0.002 0.000 1.340 11 G CA 0.105 45.206 45.100 0.002 0.000 0.896 11 G HN 0.669 nan 8.290 nan 0.000 0.570 12 T N -1.301 113.254 114.554 0.002 0.000 2.658 12 T HA 0.599 4.950 4.350 0.002 0.000 0.305 12 T C -1.070 173.632 174.700 0.003 0.000 1.551 12 T CA 0.679 62.781 62.100 0.003 0.000 0.985 12 T CB 1.262 70.132 68.868 0.003 0.000 1.731 12 T HN 2.199 nan 8.240 nan 0.000 0.486 13 N N -0.504 118.199 118.700 0.004 0.000 2.610 13 N HA 0.456 5.198 4.740 0.002 0.000 0.264 13 N C 0.408 175.921 175.510 0.004 0.000 1.348 13 N CA -0.531 52.521 53.050 0.003 0.000 0.819 13 N CB 1.098 39.587 38.487 0.004 0.000 1.521 13 N HN 0.315 nan 8.380 nan 0.000 0.497 14 V N 0.199 120.115 119.914 0.003 0.000 2.594 14 V HA -0.116 4.005 4.120 0.002 0.000 0.253 14 V C 2.106 178.203 176.094 0.006 0.000 1.069 14 V CA 2.458 64.760 62.300 0.004 0.000 1.082 14 V CB -1.127 30.698 31.823 0.003 0.000 0.680 14 V HN 0.858 nan 8.190 nan 0.000 0.469 15 A N -0.442 122.381 122.820 0.006 0.000 1.930 15 A HA -0.214 4.107 4.320 0.002 0.000 0.217 15 A C 2.231 179.821 177.584 0.010 0.000 1.175 15 A CA 1.921 53.963 52.037 0.008 0.000 0.627 15 A CB -0.398 18.606 19.000 0.007 0.000 0.815 15 A HN 0.596 nan 8.150 nan 0.000 0.443 16 K N -0.355 120.051 120.400 0.009 0.000 2.103 16 K HA 0.093 4.414 4.320 0.002 0.000 0.204 16 K C 1.785 178.392 176.600 0.012 0.000 1.052 16 K CA 0.997 57.290 56.287 0.011 0.000 0.945 16 K CB -0.309 32.196 32.500 0.009 0.000 0.722 16 K HN 0.428 nan 8.250 nan 0.000 0.443 17 L N 0.450 121.678 121.223 0.009 0.000 2.083 17 L HA -0.151 4.190 4.340 0.002 0.000 0.209 17 L C 2.324 179.200 176.870 0.009 0.000 1.083 17 L CA 1.115 55.959 54.840 0.007 0.000 0.752 17 L CB -0.372 41.690 42.059 0.004 0.000 0.899 17 L HN 0.198 nan 8.230 nan 0.000 0.433 18 A N -1.124 121.702 122.820 0.011 0.000 2.238 18 A HA -0.015 4.307 4.320 0.002 0.000 0.210 18 A C 0.972 178.569 177.584 0.021 0.000 1.179 18 A CA -0.245 51.800 52.037 0.013 0.000 0.827 18 A CB -0.245 18.761 19.000 0.011 0.000 0.856 18 A HN 0.329 nan 8.150 nan 0.000 0.488 19 E N 1.225 121.438 120.200 0.022 0.000 2.529 19 E HA 0.042 4.393 4.350 0.002 0.000 0.259 19 E C -0.590 176.036 176.600 0.044 0.000 0.966 19 E CA 0.374 56.792 56.400 0.029 0.000 0.937 19 E CB 0.261 29.976 29.700 0.025 0.000 0.923 19 E HN 0.330 nan 8.360 nan 0.000 0.468 20 Q N 1.609 121.442 119.800 0.054 0.000 2.375 20 Q HA 0.468 4.810 4.340 0.002 0.000 0.271 20 Q C -0.927 175.124 176.000 0.085 0.000 1.074 20 Q CA -0.770 55.084 55.803 0.086 0.000 0.808 20 Q CB 2.112 30.909 28.738 0.097 0.000 1.327 20 Q HN 0.620 nan 8.270 nan 0.000 0.441 21 A N 3.399 126.287 122.820 0.114 0.000 2.388 21 A HA 0.488 4.809 4.320 0.002 0.000 0.257 21 A C -1.836 175.787 177.584 0.064 0.000 1.095 21 A CA -1.042 51.040 52.037 0.076 0.000 0.791 21 A CB -0.189 18.855 19.000 0.074 0.000 1.029 21 A HN 0.444 nan 8.150 nan 0.000 0.489 22 P HA 0.273 nan 4.420 nan 0.000 0.244 22 P C -0.949 176.320 177.300 -0.052 0.000 1.769 22 P CA 0.187 63.286 63.100 -0.002 0.000 1.102 22 P CB 0.010 31.703 31.700 -0.011 0.000 1.937 23 V N 2.599 122.460 119.914 -0.088 0.000 2.628 23 V HA 0.215 4.336 4.120 0.002 0.000 0.306 23 V C 0.347 176.299 176.094 -0.238 0.000 1.045 23 V CA -0.854 61.277 62.300 -0.281 0.000 0.905 23 V CB 1.917 33.344 31.823 -0.659 0.000 0.997 23 V HN 0.476 nan 8.190 nan 0.000 0.436 24 H N 3.689 122.570 119.070 -0.315 0.000 2.908 24 H HA 0.224 4.781 4.556 0.002 0.000 0.269 24 H C -1.005 174.225 175.328 -0.164 0.000 1.303 24 H CA -0.686 55.268 56.048 -0.158 0.000 1.341 24 H CB 0.200 29.910 29.762 -0.087 0.000 1.519 24 H HN 0.647 nan 8.280 nan 0.000 0.505 25 W N 5.324 126.751 121.300 0.211 0.000 2.261 25 W HA 0.334 4.995 4.660 0.002 0.000 0.323 25 W C -0.319 176.252 176.519 0.088 0.000 1.243 25 W CA -0.479 56.922 57.345 0.094 0.000 1.210 25 W CB 1.051 30.555 29.460 0.074 0.000 1.149 25 W HN 0.280 nan 8.180 nan 0.000 0.562 26 V N -0.102 119.978 119.914 0.277 0.000 3.130 26 V HA 0.821 4.942 4.120 0.002 0.000 0.310 26 V C -0.259 175.918 176.094 0.138 0.000 1.158 26 V CA -1.176 61.216 62.300 0.153 0.000 1.029 26 V CB 1.305 33.142 31.823 0.024 0.000 1.057 26 V HN 0.553 nan 8.190 nan 0.000 0.436 27 S N 0.512 116.268 115.700 0.094 0.000 2.704 27 S HA 0.637 5.108 4.470 0.002 0.000 0.305 27 S C 0.748 175.377 174.600 0.048 0.000 1.107 27 S CA -0.092 58.145 58.200 0.062 0.000 0.993 27 S CB 1.520 64.746 63.200 0.044 0.000 1.110 27 S HN 1.025 nan 8.310 nan 0.000 0.534 28 V N 1.382 121.313 119.914 0.028 0.000 2.343 28 V HA -0.139 3.982 4.120 0.002 0.000 0.247 28 V C 2.987 179.087 176.094 0.011 0.000 1.051 28 V CA 2.399 64.709 62.300 0.016 0.000 1.036 28 V CB -1.721 30.098 31.823 -0.005 0.000 0.654 28 V HN 1.002 nan 8.190 nan 0.000 0.451 29 A N -0.834 121.993 122.820 0.012 0.000 1.933 29 A HA -0.295 4.027 4.320 0.002 0.000 0.218 29 A C 2.190 179.785 177.584 0.019 0.000 1.175 29 A CA 1.976 54.019 52.037 0.011 0.000 0.628 29 A CB -0.462 18.546 19.000 0.013 0.000 0.814 29 A HN 0.625 nan 8.150 nan 0.000 0.444 30 Q N -0.635 119.185 119.800 0.032 0.000 2.119 30 Q HA -0.059 4.283 4.340 0.002 0.000 0.201 30 Q C 1.999 178.021 176.000 0.036 0.000 0.972 30 Q CA 1.381 57.209 55.803 0.041 0.000 0.847 30 Q CB -0.268 28.507 28.738 0.061 0.000 0.903 30 Q HN 0.754 nan 8.270 nan 0.000 0.433 31 I N 0.534 121.126 120.570 0.037 0.000 2.202 31 I HA -0.266 3.905 4.170 0.002 0.000 0.242 31 I C 2.454 178.581 176.117 0.017 0.000 1.091 31 I CA 1.190 62.514 61.300 0.040 0.000 1.368 31 I CB -0.279 37.768 38.000 0.078 0.000 1.058 31 I HN 0.291 nan 8.210 nan 0.000 0.410 32 E N 1.306 121.502 120.200 -0.007 0.000 2.085 32 E HA -0.291 4.060 4.350 0.002 0.000 0.194 32 E C 2.065 178.662 176.600 -0.006 0.000 0.994 32 E CA 1.352 57.734 56.400 -0.029 0.000 0.801 32 E CB -0.129 29.548 29.700 -0.039 0.000 0.743 32 E HN 0.392 nan 8.360 nan 0.000 0.453 33 N N 0.320 119.024 118.700 0.007 0.000 2.244 33 N HA -0.142 4.599 4.740 0.002 0.000 0.183 33 N C 1.801 177.322 175.510 0.017 0.000 1.016 33 N CA 1.528 54.585 53.050 0.013 0.000 0.866 33 N CB -0.064 38.434 38.487 0.018 0.000 0.980 33 N HN 0.199 nan 8.380 nan 0.000 0.430 34 S N -0.215 115.498 115.700 0.022 0.000 2.561 34 S HA 0.059 4.531 4.470 0.002 0.000 0.225 34 S C 1.656 176.269 174.600 0.022 0.000 0.977 34 S CA 0.165 58.379 58.200 0.024 0.000 0.926 34 S CB -0.137 63.081 63.200 0.029 0.000 0.769 34 S HN 0.324 nan 8.310 nan 0.000 0.533 35 L N 1.328 122.563 121.223 0.020 0.000 2.728 35 L HA 0.249 4.590 4.340 0.002 0.000 0.238 35 L C 0.138 177.020 176.870 0.020 0.000 1.143 35 L CA -0.245 54.609 54.840 0.025 0.000 0.937 35 L CB -0.104 41.973 42.059 0.029 0.000 1.225 35 L HN 0.156 nan 8.230 nan 0.000 0.507 36 T N 0.544 115.108 114.554 0.016 0.000 2.888 36 T HA 0.308 4.660 4.350 0.002 0.000 0.301 36 T C 1.219 175.929 174.700 0.016 0.000 1.001 36 T CA 1.168 63.276 62.100 0.015 0.000 1.147 36 T CB 1.187 70.062 68.868 0.013 0.000 0.931 36 T HN 0.598 nan 8.240 nan 0.000 0.541 37 G N 3.245 112.056 108.800 0.017 0.000 2.299 37 G HA2 -0.222 3.739 3.960 0.002 0.000 0.237 37 G HA3 -0.222 3.739 3.960 0.002 0.000 0.237 37 G C 0.348 175.259 174.900 0.020 0.000 1.027 37 G CA -0.554 44.556 45.100 0.017 0.000 0.619 37 G HN 0.622 nan 8.290 nan 0.000 0.513 38 R N 1.776 122.290 120.500 0.024 0.000 2.491 38 R HA 0.428 4.769 4.340 0.002 0.000 0.283 38 R C -2.126 174.195 176.300 0.034 0.000 1.072 38 R CA -1.012 55.105 56.100 0.028 0.000 1.048 38 R CB 0.134 30.454 30.300 0.034 0.000 0.983 38 R HN 0.305 nan 8.270 nan 0.000 0.450 39 P HA 0.294 nan 4.420 nan 0.000 0.278 39 P C -2.422 174.906 177.300 0.046 0.000 1.266 39 P CA -1.599 61.522 63.100 0.035 0.000 0.807 39 P CB -0.144 31.572 31.700 0.028 0.000 1.094 40 P HA 0.028 nan 4.420 nan 0.000 0.263 40 P C -0.425 176.912 177.300 0.061 0.000 1.168 40 P CA 0.992 64.129 63.100 0.061 0.000 0.759 40 P CB 0.029 31.761 31.700 0.052 0.000 0.782 41 M N 0.638 120.283 119.600 0.075 0.000 2.755 41 M HA 0.807 5.289 4.480 0.002 0.000 0.273 41 M C -1.468 174.881 176.300 0.081 0.000 1.278 41 M CA -1.355 53.985 55.300 0.066 0.000 0.819 41 M CB 1.985 34.618 32.600 0.055 0.000 1.694 41 M HN 0.146 nan 8.290 nan 0.000 0.460 42 A N 1.586 124.455 122.820 0.082 0.000 2.289 42 A HA 0.724 5.045 4.320 0.002 0.000 0.298 42 A C -0.321 177.302 177.584 0.065 0.000 1.208 42 A CA -0.609 51.513 52.037 0.141 0.000 0.845 42 A CB 0.384 19.486 19.000 0.170 0.000 1.125 42 A HN 1.230 nan 8.150 nan 0.000 0.517 43 V N 0.447 120.398 119.914 0.063 0.000 2.823 43 V HA 0.987 5.108 4.120 0.002 0.000 0.312 43 V C 0.166 176.280 176.094 0.033 0.000 1.072 43 V CA -0.083 62.176 62.300 -0.068 0.000 0.937 43 V CB 1.504 33.123 31.823 -0.340 0.000 1.013 43 V HN 1.278 nan 8.190 nan 0.000 0.430 44 G N 1.905 110.715 108.800 0.016 0.000 2.453 44 G HA2 0.774 4.736 3.960 0.002 0.000 0.323 44 G HA3 0.774 4.736 3.960 0.002 0.000 0.323 44 G C -1.797 173.114 174.900 0.018 0.000 1.198 44 G CA -0.662 44.564 45.100 0.210 0.000 0.959 44 G HN 0.599 nan 8.290 nan 0.000 0.482 45 F N 0.028 120.007 119.950 0.048 0.000 2.547 45 F HA 0.326 4.854 4.527 0.002 0.000 0.316 45 F C 0.190 176.034 175.800 0.073 0.000 1.121 45 F CA -0.734 57.235 58.000 -0.051 0.000 0.911 45 F CB 2.507 41.467 39.000 -0.067 0.000 1.179 45 F HN 0.530 nan 8.300 nan 0.000 0.443 46 D N 1.935 122.325 120.400 -0.017 0.000 2.361 46 D HA 0.253 4.894 4.640 0.002 0.000 0.239 46 D C 0.707 177.154 176.300 0.245 0.000 1.200 46 D CA 0.356 54.431 54.000 0.125 0.000 0.915 46 D CB 0.864 41.649 40.800 -0.025 0.000 1.170 46 D HN 0.469 nan 8.370 nan 0.000 0.444 47 I N -0.121 120.574 120.570 0.209 0.000 3.098 47 I HA 0.029 4.200 4.170 0.002 0.000 0.241 47 I C 0.202 176.414 176.117 0.159 0.000 1.081 47 I CA -0.175 61.227 61.300 0.170 0.000 1.487 47 I CB -0.049 38.015 38.000 0.107 0.000 1.366 47 I HN 0.337 nan 8.210 nan 0.000 0.463 48 D N 2.793 123.290 120.400 0.162 0.000 2.401 48 D HA -0.017 4.624 4.640 0.002 0.000 0.254 48 D C -0.139 176.234 176.300 0.122 0.000 1.192 48 D CA 0.787 54.867 54.000 0.133 0.000 0.885 48 D CB 0.772 41.618 40.800 0.077 0.000 1.147 48 D HN 0.242 nan 8.370 nan 0.000 0.478 49 D N 1.149 121.630 120.400 0.136 0.000 3.046 49 D HA -0.155 4.486 4.640 0.002 0.000 0.210 49 D C 0.917 177.309 176.300 0.154 0.000 1.124 49 D CA 1.316 55.416 54.000 0.167 0.000 0.986 49 D CB -0.815 40.067 40.800 0.137 0.000 1.118 49 D HN 0.406 nan 8.370 nan 0.000 0.416 50 T N -1.459 113.183 114.554 0.147 0.000 3.151 50 T HA 0.118 4.469 4.350 0.002 0.000 0.239 50 T C 1.891 176.673 174.700 0.137 0.000 0.979 50 T CA 1.137 63.316 62.100 0.131 0.000 1.194 50 T CB 0.548 69.489 68.868 0.121 0.000 0.982 50 T HN 0.136 nan 8.240 nan 0.000 0.428 51 V N -1.319 118.679 119.914 0.141 0.000 3.570 51 V HA 0.547 4.669 4.120 0.002 0.000 0.257 51 V C 0.171 176.417 176.094 0.253 0.000 1.272 51 V CA -0.017 62.340 62.300 0.096 0.000 1.079 51 V CB -0.109 31.649 31.823 -0.108 0.000 0.829 51 V HN 0.208 nan 8.190 nan 0.000 0.454 52 L N 0.493 121.855 121.223 0.231 0.000 2.408 52 L HA 0.531 4.873 4.340 0.002 0.000 0.268 52 L C -1.153 175.889 176.870 0.286 0.000 0.986 52 L CA -0.686 54.313 54.840 0.265 0.000 0.820 52 L CB 2.568 44.760 42.059 0.221 0.000 1.303 52 L HN 0.178 nan 8.230 nan 0.000 0.411 53 F N 2.320 122.368 119.950 0.164 0.000 2.515 53 F HA 0.151 4.679 4.527 0.002 0.000 0.353 53 F C 1.180 177.097 175.800 0.195 0.000 1.213 53 F CA -0.448 57.646 58.000 0.157 0.000 1.194 53 F CB 0.624 39.705 39.000 0.134 0.000 1.488 53 F HN 0.496 nan 8.300 nan 0.000 0.619 54 S N 0.505 116.179 115.700 -0.042 0.000 2.605 54 S HA -0.019 4.452 4.470 0.002 0.000 0.217 54 S C 1.906 176.562 174.600 0.094 0.000 0.958 54 S CA 0.315 58.595 58.200 0.132 0.000 0.919 54 S CB -0.129 63.286 63.200 0.358 0.000 0.780 54 S HN 0.510 nan 8.310 nan 0.000 0.507 55 S N 3.556 119.014 115.700 -0.403 0.000 2.392 55 S HA -0.042 4.429 4.470 0.002 0.000 0.232 55 S C -0.757 173.873 174.600 0.051 0.000 1.041 55 S CA 1.653 59.709 58.200 -0.240 0.000 1.026 55 S CB -1.275 61.546 63.200 -0.632 0.000 0.845 55 S HN 0.501 nan 8.310 nan 0.000 0.465 56 P HA -0.087 nan 4.420 nan 0.000 0.215 56 P C 1.671 179.018 177.300 0.079 0.000 1.157 56 P CA 1.429 64.585 63.100 0.093 0.000 0.874 56 P CB -0.407 31.359 31.700 0.111 0.000 0.790 57 G N -1.793 107.108 108.800 0.168 0.000 2.408 57 G HA2 -0.218 3.743 3.960 0.002 0.000 0.217 57 G HA3 -0.218 3.743 3.960 0.002 0.000 0.217 57 G C 1.171 176.235 174.900 0.273 0.000 1.150 57 G CA 0.265 45.462 45.100 0.162 0.000 0.776 57 G HN 0.155 nan 8.290 nan 0.000 0.542 58 F N -0.458 119.668 119.950 0.294 0.000 2.234 58 F HA 0.102 4.630 4.527 0.002 0.000 0.299 58 F C 2.324 178.122 175.800 -0.003 0.000 1.087 58 F CA 0.497 58.659 58.000 0.271 0.000 1.340 58 F CB -0.223 38.938 39.000 0.269 0.000 1.031 58 F HN 0.295 nan 8.300 nan 0.000 0.500 59 W N 1.523 122.824 121.300 0.002 0.000 2.379 59 W HA -0.206 4.455 4.660 0.002 0.000 0.307 59 W C 2.481 178.843 176.519 -0.262 0.000 1.200 59 W CA 1.546 58.804 57.345 -0.145 0.000 1.297 59 W CB -0.516 28.882 29.460 -0.104 0.000 1.140 59 W HN -0.010 nan 8.180 nan 0.000 0.507 60 R N 0.707 120.986 120.500 -0.370 0.000 2.096 60 R HA -0.097 4.244 4.340 0.002 0.000 0.235 60 R C 2.544 178.583 176.300 -0.435 0.000 1.127 60 R CA 2.229 57.980 56.100 -0.582 0.000 0.968 60 R CB -1.066 28.764 30.300 -0.784 0.000 0.861 60 R HN 0.197 nan 8.270 nan 0.000 0.440 61 G N 0.890 109.568 108.800 -0.204 0.000 2.440 61 G HA2 -0.327 3.634 3.960 0.002 0.000 0.218 61 G HA3 -0.327 3.634 3.960 0.002 0.000 0.218 61 G C 1.350 175.877 174.900 -0.621 0.000 1.154 61 G CA 0.963 46.044 45.100 -0.033 0.000 0.767 61 G HN 0.369 nan 8.290 nan 0.000 0.552 62 K N 0.543 120.223 120.400 -1.199 0.000 2.002 62 K HA -0.078 4.243 4.320 0.002 0.000 0.209 62 K C 2.490 178.668 176.600 -0.702 0.000 1.048 62 K CA 1.419 56.931 56.287 -1.292 0.000 0.930 62 K CB -0.205 31.638 32.500 -1.096 0.000 0.714 62 K HN 0.187 nan 8.250 nan 0.000 0.438 63 K N -0.299 119.643 120.400 -0.763 0.000 2.152 63 K HA -0.101 4.220 4.320 0.002 0.000 0.206 63 K C 2.026 178.363 176.600 -0.437 0.000 1.048 63 K CA 1.776 57.684 56.287 -0.630 0.000 0.933 63 K CB -0.039 31.990 32.500 -0.784 0.000 0.721 63 K HN 0.255 nan 8.250 nan 0.000 0.447 64 T N -0.302 114.001 114.554 -0.418 0.000 2.851 64 T HA -0.055 4.296 4.350 0.002 0.000 0.262 64 T C 1.283 175.669 174.700 -0.524 0.000 1.043 64 T CA 1.112 62.940 62.100 -0.454 0.000 1.140 64 T CB -0.095 68.483 68.868 -0.483 0.000 0.872 64 T HN 0.231 nan 8.240 nan 0.000 0.446 65 Y N 0.292 120.498 120.300 -0.156 0.000 2.498 65 Y HA 0.405 4.956 4.550 0.002 0.000 0.259 65 Y C 0.961 176.812 175.900 -0.080 0.000 1.086 65 Y CA -0.308 57.743 58.100 -0.081 0.000 1.287 65 Y CB 0.921 39.369 38.460 -0.020 0.000 1.146 65 Y HN -0.042 nan 8.280 nan 0.000 0.523 66 S N -0.101 115.589 115.700 -0.016 0.000 2.605 66 S HA 0.207 4.678 4.470 0.002 0.000 0.142 66 S C -2.323 172.213 174.600 -0.107 0.000 1.452 66 S CA -0.674 57.519 58.200 -0.011 0.000 1.240 66 S CB 0.695 63.962 63.200 0.110 0.000 1.538 66 S HN -0.056 nan 8.310 nan 0.000 0.394 67 P HA -0.114 nan 4.420 nan 0.000 0.217 67 P C 0.424 177.664 177.300 -0.100 0.000 1.148 67 P CA 1.342 64.339 63.100 -0.172 0.000 0.834 67 P CB 0.139 31.751 31.700 -0.147 0.000 0.783 68 D N -1.600 118.773 120.400 -0.046 0.000 2.538 68 D HA 0.156 4.797 4.640 0.002 0.000 0.231 68 D C 0.475 176.788 176.300 0.021 0.000 1.229 68 D CA 0.322 54.317 54.000 -0.008 0.000 0.828 68 D CB 0.504 41.302 40.800 -0.003 0.000 1.035 68 D HN 0.232 nan 8.370 nan 0.000 0.495 69 S N -1.115 114.606 115.700 0.036 0.000 2.703 69 S HA 0.274 4.745 4.470 0.002 0.000 0.273 69 S C -0.722 173.964 174.600 0.144 0.000 1.178 69 S CA -0.717 57.527 58.200 0.074 0.000 0.838 69 S CB 1.888 65.124 63.200 0.060 0.000 1.178 69 S HN -0.241 nan 8.310 nan 0.000 0.494 70 D N 0.361 120.842 120.400 0.135 0.000 2.424 70 D HA 0.232 4.873 4.640 0.002 0.000 0.220 70 D C 0.035 176.337 176.300 0.004 0.000 1.150 70 D CA 0.007 54.093 54.000 0.143 0.000 0.831 70 D CB 0.064 40.891 40.800 0.044 0.000 0.981 70 D HN 0.436 nan 8.370 nan 0.000 0.500 71 D N 0.296 120.738 120.400 0.070 0.000 2.263 71 D HA -0.174 4.467 4.640 0.002 0.000 0.208 71 D C 1.986 178.274 176.300 -0.021 0.000 0.971 71 D CA 0.637 54.650 54.000 0.022 0.000 0.867 71 D CB -0.167 40.663 40.800 0.051 0.000 0.929 71 D HN 0.499 nan 8.370 nan 0.000 0.492 72 Y N 0.381 120.604 120.300 -0.129 0.000 2.256 72 Y HA -0.097 4.454 4.550 0.002 0.000 0.288 72 Y C 1.959 177.656 175.900 -0.338 0.000 1.155 72 Y CA 0.665 58.602 58.100 -0.272 0.000 1.203 72 Y CB -1.073 37.135 38.460 -0.420 0.000 0.980 72 Y HN -0.072 nan 8.280 nan 0.000 0.530 73 L N 0.357 121.004 121.223 -0.960 0.000 2.456 73 L HA -0.086 4.255 4.340 0.002 0.000 0.224 73 L C 1.546 178.480 176.870 0.106 0.000 1.148 73 L CA 1.372 55.897 54.840 -0.526 0.000 0.825 73 L CB -0.368 41.436 42.059 -0.424 0.000 0.937 73 L HN 0.270 nan 8.230 nan 0.000 0.450 74 K N -1.014 119.402 120.400 0.027 0.000 2.387 74 K HA 0.116 4.437 4.320 0.002 0.000 0.203 74 K C 0.258 176.927 176.600 0.115 0.000 1.030 74 K CA -0.227 56.143 56.287 0.139 0.000 1.099 74 K CB 0.325 32.866 32.500 0.068 0.000 0.863 74 K HN 0.031 nan 8.250 nan 0.000 0.529 75 N N 1.883 120.605 118.700 0.037 0.000 2.422 75 N HA 0.126 4.868 4.740 0.002 0.000 0.266 75 N C -2.228 173.276 175.510 -0.010 0.000 1.007 75 N CA -2.026 51.002 53.050 -0.036 0.000 0.941 75 N CB 1.653 40.032 38.487 -0.180 0.000 1.115 75 N HN -0.188 nan 8.380 nan 0.000 0.492 76 P HA -0.042 nan 4.420 nan 0.000 0.220 76 P C 0.725 177.977 177.300 -0.081 0.000 1.148 76 P CA 0.936 64.065 63.100 0.048 0.000 0.803 76 P CB 0.319 32.028 31.700 0.015 0.000 0.782 77 A N -1.059 121.646 122.820 -0.191 0.000 1.930 77 A HA -0.173 4.148 4.320 0.002 0.000 0.217 77 A C 2.022 179.326 177.584 -0.467 0.000 1.175 77 A CA 1.096 52.973 52.037 -0.267 0.000 0.627 77 A CB -1.697 17.189 19.000 -0.189 0.000 0.815 77 A HN 0.165 nan 8.150 nan 0.000 0.443 78 F N -0.614 118.816 119.950 -0.867 0.000 2.113 78 F HA -0.136 4.392 4.527 0.002 0.000 0.297 78 F C 1.922 177.329 175.800 -0.656 0.000 1.103 78 F CA 1.302 58.786 58.000 -0.861 0.000 1.248 78 F CB -0.787 37.687 39.000 -0.876 0.000 0.999 78 F HN 0.376 nan 8.300 nan 0.000 0.475 79 W N 1.146 122.042 121.300 -0.673 0.000 2.350 79 W HA -0.152 4.509 4.660 0.002 0.000 0.289 79 W C 2.427 178.599 176.519 -0.579 0.000 1.215 79 W CA 0.950 57.878 57.345 -0.694 0.000 1.236 79 W CB -0.334 28.907 29.460 -0.365 0.000 1.130 79 W HN 0.005 nan 8.180 nan 0.000 0.541 80 E N 0.695 120.727 120.200 -0.280 0.000 2.058 80 E HA -0.190 4.161 4.350 0.002 0.000 0.194 80 E C 1.998 178.353 176.600 -0.409 0.000 0.997 80 E CA 1.243 57.477 56.400 -0.276 0.000 0.801 80 E CB -0.380 29.190 29.700 -0.216 0.000 0.746 80 E HN 0.290 nan 8.360 nan 0.000 0.450 81 K N 0.211 120.226 120.400 -0.642 0.000 2.103 81 K HA -0.061 4.260 4.320 0.002 0.000 0.204 81 K C 2.119 178.090 176.600 -1.049 0.000 1.052 81 K CA 0.630 56.302 56.287 -1.024 0.000 0.945 81 K CB -0.352 31.131 32.500 -1.695 0.000 0.722 81 K HN 0.090 nan 8.250 nan 0.000 0.443 82 M N 2.008 121.072 119.600 -0.892 0.000 2.099 82 M HA -0.074 4.407 4.480 0.002 0.000 0.262 82 M C 0.941 177.158 176.300 -0.138 0.000 1.067 82 M CA 1.625 56.652 55.300 -0.454 0.000 1.124 82 M CB -0.247 31.847 32.600 -0.843 0.000 1.353 82 M HN -0.006 nan 8.290 nan 0.000 0.410 83 N N 0.144 118.761 118.700 -0.139 0.000 2.398 83 N HA 0.053 4.794 4.740 0.002 0.000 0.188 83 N C -0.162 175.317 175.510 -0.051 0.000 1.122 83 N CA 0.394 53.438 53.050 -0.011 0.000 0.866 83 N CB -0.174 38.272 38.487 -0.069 0.000 0.970 83 N HN 0.454 nan 8.380 nan 0.000 0.462 84 N N -0.511 118.117 118.700 -0.120 0.000 2.517 84 N HA 0.240 4.981 4.740 0.002 0.000 0.285 84 N C 0.558 176.030 175.510 -0.064 0.000 1.528 84 N CA 0.135 53.128 53.050 -0.094 0.000 0.892 84 N CB 1.636 40.044 38.487 -0.132 0.000 1.356 84 N HN 0.261 nan 8.380 nan 0.000 0.495 85 G N -0.405 108.398 108.800 0.005 0.000 3.382 85 G HA2 -0.151 3.810 3.960 0.002 0.000 0.214 85 G HA3 -0.151 3.810 3.960 0.002 0.000 0.214 85 G C 0.450 175.525 174.900 0.292 0.000 1.025 85 G CA -0.424 44.732 45.100 0.094 0.000 0.869 85 G HN 0.201 nan 8.290 nan 0.000 0.458 86 W N 2.568 123.927 121.300 0.098 0.000 2.525 86 W HA 0.233 4.894 4.660 0.002 0.000 0.259 86 W C 1.400 178.050 176.519 0.217 0.000 1.253 86 W CA 0.878 58.349 57.345 0.211 0.000 1.262 86 W CB -0.205 29.342 29.460 0.145 0.000 1.122 86 W HN 0.209 nan 8.180 nan 0.000 0.607 87 D N 0.103 120.699 120.400 0.326 0.000 2.378 87 D HA -0.106 4.535 4.640 0.002 0.000 0.227 87 D C 1.568 177.948 176.300 0.133 0.000 1.012 87 D CA 0.687 54.828 54.000 0.234 0.000 0.905 87 D CB 0.003 40.908 40.800 0.175 0.000 0.895 87 D HN 0.256 nan 8.370 nan 0.000 0.532 88 E N -0.291 119.947 120.200 0.063 0.000 2.338 88 E HA -0.110 4.242 4.350 0.002 0.000 0.197 88 E C 1.088 177.533 176.600 -0.258 0.000 1.007 88 E CA 0.506 56.817 56.400 -0.148 0.000 0.849 88 E CB -0.056 29.465 29.700 -0.298 0.000 0.774 88 E HN 0.408 nan 8.360 nan 0.000 0.506 89 F N 0.394 120.404 119.950 0.099 0.000 2.695 89 F HA 0.137 4.665 4.527 0.003 0.000 0.303 89 F C 0.880 176.753 175.800 0.121 0.000 1.091 89 F CA -0.097 57.954 58.000 0.084 0.000 1.300 89 F CB 0.443 39.470 39.000 0.045 0.000 1.071 89 F HN -0.331 nan 8.300 nan 0.000 0.578 90 S N 1.480 117.341 115.700 0.268 0.000 2.523 90 S HA 0.416 4.887 4.470 0.002 0.000 0.275 90 S C 0.040 174.767 174.600 0.211 0.000 1.281 90 S CA -0.330 58.022 58.200 0.253 0.000 1.050 90 S CB 0.554 63.892 63.200 0.229 0.000 0.937 90 S HN 0.017 nan 8.310 nan 0.000 0.492 91 I N 5.020 125.760 120.570 0.284 0.000 2.315 91 I HA 0.289 4.460 4.170 0.002 0.000 0.291 91 I C -2.321 173.920 176.117 0.207 0.000 1.006 91 I CA -2.492 58.937 61.300 0.214 0.000 1.265 91 I CB 1.032 39.167 38.000 0.226 0.000 1.387 91 I HN 0.300 nan 8.210 nan 0.000 0.475 92 P HA 0.107 nan 4.420 nan 0.000 0.268 92 P C -0.989 176.433 177.300 0.203 0.000 1.205 92 P CA -0.275 62.904 63.100 0.131 0.000 0.771 92 P CB 0.483 32.055 31.700 -0.213 0.000 0.858 93 K N 2.633 123.212 120.400 0.299 0.000 2.172 93 K HA 0.134 4.455 4.320 0.002 0.000 0.276 93 K C 1.170 177.885 176.600 0.191 0.000 1.013 93 K CA -0.487 55.925 56.287 0.210 0.000 0.913 93 K CB 0.884 33.488 32.500 0.172 0.000 1.055 93 K HN 0.375 nan 8.250 nan 0.000 0.461 94 E N 1.674 121.943 120.200 0.114 0.000 2.110 94 E HA -0.201 4.150 4.350 0.002 0.000 0.193 94 E C 1.840 178.451 176.600 0.018 0.000 0.988 94 E CA 1.340 57.788 56.400 0.081 0.000 0.804 94 E CB -0.209 29.534 29.700 0.073 0.000 0.745 94 E HN 0.762 nan 8.360 nan 0.000 0.458 95 A N 1.446 124.225 122.820 -0.067 0.000 1.940 95 A HA -0.128 4.193 4.320 0.002 0.000 0.219 95 A C 2.416 179.980 177.584 -0.034 0.000 1.176 95 A CA 2.142 54.134 52.037 -0.076 0.000 0.631 95 A CB -0.539 18.399 19.000 -0.103 0.000 0.814 95 A HN 0.274 nan 8.150 nan 0.000 0.446 96 A N -0.336 122.481 122.820 -0.006 0.000 1.898 96 A HA -0.135 4.186 4.320 0.002 0.000 0.216 96 A C 2.224 179.735 177.584 -0.122 0.000 1.181 96 A CA 1.409 53.381 52.037 -0.108 0.000 0.620 96 A CB -0.466 18.425 19.000 -0.181 0.000 0.819 96 A HN 0.546 nan 8.150 nan 0.000 0.442 97 R N -0.516 120.064 120.500 0.132 0.000 2.094 97 R HA -0.211 4.130 4.340 0.002 0.000 0.239 97 R C 2.507 178.856 176.300 0.082 0.000 1.137 97 R CA 2.010 58.246 56.100 0.227 0.000 0.943 97 R CB -0.430 30.023 30.300 0.255 0.000 0.850 97 R HN 0.696 nan 8.270 nan 0.000 0.433 98 Q N 0.319 120.144 119.800 0.042 0.000 2.084 98 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 98 Q C 2.276 178.271 176.000 -0.008 0.000 0.978 98 Q CA 1.270 57.082 55.803 0.015 0.000 0.844 98 Q CB -0.100 28.637 28.738 -0.001 0.000 0.898 98 Q HN 0.369 nan 8.270 nan 0.000 0.426 99 L N 0.046 121.251 121.223 -0.030 0.000 2.056 99 L HA -0.170 4.171 4.340 0.002 0.000 0.207 99 L C 2.296 179.224 176.870 0.095 0.000 1.078 99 L CA 0.908 55.746 54.840 -0.004 0.000 0.749 99 L CB -0.306 41.709 42.059 -0.072 0.000 0.901 99 L HN 0.243 nan 8.230 nan 0.000 0.433 100 I N -0.195 120.345 120.570 -0.049 0.000 2.226 100 I HA -0.281 3.890 4.170 0.002 0.000 0.245 100 I C 2.046 178.188 176.117 0.042 0.000 1.100 100 I CA 1.107 62.354 61.300 -0.088 0.000 1.374 100 I CB -0.353 37.451 38.000 -0.326 0.000 1.057 100 I HN 0.269 nan 8.210 nan 0.000 0.413 101 D N 0.495 120.923 120.400 0.046 0.000 2.117 101 D HA -0.205 4.436 4.640 0.002 0.000 0.197 101 D C 2.103 178.427 176.300 0.039 0.000 0.987 101 D CA 1.103 55.137 54.000 0.058 0.000 0.829 101 D CB -0.254 40.579 40.800 0.055 0.000 0.961 101 D HN 0.220 nan 8.370 nan 0.000 0.460 102 M N 0.317 119.921 119.600 0.007 0.000 2.086 102 M HA -0.177 4.304 4.480 0.002 0.000 0.261 102 M C 1.824 178.084 176.300 -0.067 0.000 1.067 102 M CA 1.633 56.899 55.300 -0.056 0.000 1.116 102 M CB -0.436 32.088 32.600 -0.127 0.000 1.348 102 M HN 0.102 nan 8.290 nan 0.000 0.407 103 H N -0.712 118.404 119.070 0.076 0.000 2.428 103 H HA -0.019 4.538 4.556 0.002 0.000 0.296 103 H C 2.281 177.647 175.328 0.063 0.000 1.062 103 H CA 1.468 57.573 56.048 0.095 0.000 1.350 103 H CB -0.290 29.570 29.762 0.164 0.000 1.403 103 H HN 0.265 nan 8.280 nan 0.000 0.533 104 V N 1.061 121.066 119.914 0.151 0.000 2.427 104 V HA -0.218 3.903 4.120 0.002 0.000 0.248 104 V C 2.536 178.672 176.094 0.070 0.000 1.051 104 V CA 1.411 63.769 62.300 0.096 0.000 1.048 104 V CB -0.299 31.570 31.823 0.078 0.000 0.666 104 V HN 0.338 nan 8.190 nan 0.000 0.456 105 R N -0.183 120.350 120.500 0.054 0.000 2.081 105 R HA -0.096 4.245 4.340 0.002 0.000 0.235 105 R C 2.441 178.764 176.300 0.038 0.000 1.131 105 R CA 1.285 57.406 56.100 0.035 0.000 0.960 105 R CB -0.302 30.008 30.300 0.017 0.000 0.856 105 R HN 0.455 nan 8.270 nan 0.000 0.436 106 R N -0.522 120.008 120.500 0.049 0.000 2.235 106 R HA -0.022 4.319 4.340 0.002 0.000 0.213 106 R C 1.050 177.391 176.300 0.069 0.000 1.059 106 R CA 0.729 56.863 56.100 0.057 0.000 0.997 106 R CB 0.115 30.461 30.300 0.076 0.000 0.884 106 R HN 0.453 nan 8.270 nan 0.000 0.462 107 G N 1.537 110.381 108.800 0.073 0.000 2.137 107 G HA2 -0.216 3.745 3.960 0.002 0.000 0.237 107 G HA3 -0.216 3.745 3.960 0.002 0.000 0.237 107 G C -0.500 174.444 174.900 0.074 0.000 1.002 107 G CA 0.025 45.163 45.100 0.062 0.000 0.702 107 G HN 0.259 nan 8.290 nan 0.000 0.515 108 D N 0.183 120.651 120.400 0.112 0.000 2.362 108 D HA 0.430 5.071 4.640 0.002 0.000 0.242 108 D C 0.514 176.852 176.300 0.064 0.000 1.132 108 D CA 0.473 54.543 54.000 0.116 0.000 0.907 108 D CB 1.440 42.364 40.800 0.206 0.000 1.195 108 D HN 0.132 nan 8.370 nan 0.000 0.429 109 S N 0.865 116.592 115.700 0.045 0.000 2.475 109 S HA 0.389 4.860 4.470 0.002 0.000 0.281 109 S C -0.108 174.448 174.600 -0.074 0.000 1.198 109 S CA -0.700 57.483 58.200 -0.029 0.000 1.063 109 S CB -0.018 63.190 63.200 0.013 0.000 0.972 109 S HN 0.226 nan 8.310 nan 0.000 0.486 110 I N 5.415 125.866 120.570 -0.198 0.000 2.359 110 I HA 0.376 4.548 4.170 0.002 0.000 0.294 110 I C -0.976 174.870 176.117 -0.451 0.000 0.987 110 I CA -0.635 60.528 61.300 -0.228 0.000 1.225 110 I CB 0.967 38.824 38.000 -0.238 0.000 1.366 110 I HN 0.594 nan 8.210 nan 0.000 0.466 111 Y N 5.092 125.242 120.300 -0.250 0.000 2.485 111 Y HA 0.555 5.107 4.550 0.003 0.000 0.345 111 Y C -0.689 174.978 175.900 -0.388 0.000 0.998 111 Y CA -0.667 57.303 58.100 -0.217 0.000 1.059 111 Y CB 1.873 40.299 38.460 -0.058 0.000 1.234 111 Y HN 0.280 nan 8.280 nan 0.000 0.461 112 F N 1.719 121.802 119.950 0.222 0.000 2.449 112 F HA 0.593 5.121 4.527 0.001 0.000 0.342 112 F C -0.719 175.118 175.800 0.061 0.000 1.127 112 F CA -1.122 56.964 58.000 0.144 0.000 0.975 112 F CB 1.444 40.449 39.000 0.010 0.000 1.146 112 F HN 0.022 nan 8.300 nan 0.000 0.444 113 V N 2.674 122.767 119.914 0.298 0.000 2.350 113 V HA 0.506 4.627 4.120 0.002 0.000 0.285 113 V C -0.113 176.077 176.094 0.160 0.000 1.014 113 V CA -0.474 61.908 62.300 0.137 0.000 0.831 113 V CB 1.527 33.436 31.823 0.143 0.000 1.000 113 V HN 0.804 nan 8.190 nan 0.000 0.433 114 T N 2.876 117.418 114.554 -0.020 0.000 2.912 114 T HA 0.570 4.922 4.350 0.002 0.000 0.288 114 T C 1.129 175.845 174.700 0.026 0.000 1.030 114 T CA 0.329 62.442 62.100 0.022 0.000 1.020 114 T CB 1.808 70.633 68.868 -0.070 0.000 1.056 114 T HN 0.763 nan 8.240 nan 0.000 0.480 115 G N 2.400 111.261 108.800 0.101 0.000 2.920 115 G HA2 0.092 4.054 3.960 0.002 0.000 0.208 115 G HA3 0.092 4.054 3.960 0.002 0.000 0.208 115 G C 0.682 175.594 174.900 0.020 0.000 1.159 115 G CA -0.152 45.002 45.100 0.090 0.000 0.784 115 G HN 0.657 nan 8.290 nan 0.000 0.535 116 R N 0.656 121.167 120.500 0.017 0.000 2.811 116 R HA 0.228 4.569 4.340 0.002 0.000 0.265 116 R C 0.046 176.020 176.300 -0.542 0.000 1.026 116 R CA 0.012 55.938 56.100 -0.290 0.000 1.142 116 R CB 0.374 30.726 30.300 0.088 0.000 1.027 116 R HN 0.090 nan 8.270 nan 0.000 0.465 117 S N 1.297 116.136 115.700 -1.435 0.000 2.584 117 S HA 0.022 4.493 4.470 0.002 0.000 0.273 117 S C 0.041 174.253 174.600 -0.646 0.000 1.311 117 S CA -0.561 57.055 58.200 -0.973 0.000 1.034 117 S CB 1.230 63.636 63.200 -1.322 0.000 0.939 117 S HN 0.425 nan 8.310 nan 0.000 0.513 118 Q N 1.610 121.162 119.800 -0.412 0.000 2.314 118 Q HA 0.308 4.649 4.340 0.002 0.000 0.258 118 Q C -0.162 175.566 176.000 -0.453 0.000 0.954 118 Q CA -0.208 55.294 55.803 -0.502 0.000 0.890 118 Q CB 0.476 29.062 28.738 -0.253 0.000 1.210 118 Q HN 0.784 nan 8.270 nan 0.000 0.410 119 T N -0.099 114.125 114.554 -0.549 0.000 2.926 119 T HA 0.285 4.636 4.350 0.002 0.000 0.289 119 T C 0.665 175.198 174.700 -0.278 0.000 1.054 119 T CA -0.953 60.942 62.100 -0.341 0.000 1.015 119 T CB 1.407 70.088 68.868 -0.312 0.000 1.167 119 T HN 0.726 nan 8.240 nan 0.000 0.526 120 K N 0.488 120.779 120.400 -0.183 0.000 2.063 120 K HA -0.061 4.260 4.320 0.002 0.000 0.208 120 K C 0.829 177.346 176.600 -0.137 0.000 1.048 120 K CA 1.615 57.821 56.287 -0.135 0.000 0.928 120 K CB -0.394 32.048 32.500 -0.097 0.000 0.713 120 K HN 0.883 nan 8.250 nan 0.000 0.442 121 T N -0.985 113.479 114.554 -0.151 0.000 2.916 121 T HA 0.509 4.861 4.350 0.002 0.000 0.292 121 T C -1.247 173.356 174.700 -0.161 0.000 1.064 121 T CA -1.042 60.982 62.100 -0.126 0.000 1.011 121 T CB 2.080 70.896 68.868 -0.087 0.000 1.152 121 T HN 0.251 nan 8.240 nan 0.000 0.510 122 E N -0.953 119.187 120.200 -0.100 0.000 2.363 122 E HA 0.498 4.849 4.350 0.002 0.000 0.281 122 E C -0.146 176.464 176.600 0.017 0.000 0.953 122 E CA -0.909 55.457 56.400 -0.057 0.000 0.778 122 E CB 1.106 30.774 29.700 -0.054 0.000 1.220 122 E HN 0.668 nan 8.360 nan 0.000 0.431 123 T N -1.306 113.267 114.554 0.031 0.000 3.084 123 T HA 0.169 4.520 4.350 0.002 0.000 0.270 123 T C 1.177 175.905 174.700 0.047 0.000 1.008 123 T CA 0.309 62.426 62.100 0.029 0.000 0.900 123 T CB -0.070 68.803 68.868 0.008 0.000 1.084 123 T HN 0.228 nan 8.240 nan 0.000 0.538 124 V N 1.901 121.874 119.914 0.099 0.000 2.295 124 V HA -0.182 3.939 4.120 0.002 0.000 0.246 124 V C 2.898 178.989 176.094 -0.004 0.000 1.049 124 V CA 2.192 64.538 62.300 0.078 0.000 1.024 124 V CB -1.055 30.866 31.823 0.164 0.000 0.648 124 V HN 0.529 nan 8.190 nan 0.000 0.447 125 S N -0.096 115.618 115.700 0.023 0.000 2.365 125 S HA -0.301 4.170 4.470 0.002 0.000 0.225 125 S C 2.028 176.613 174.600 -0.024 0.000 1.039 125 S CA 2.189 60.381 58.200 -0.014 0.000 1.033 125 S CB -0.373 62.851 63.200 0.041 0.000 0.887 125 S HN 0.602 nan 8.310 nan 0.000 0.447 126 K N 1.388 121.785 120.400 -0.006 0.000 2.026 126 K HA -0.066 4.255 4.320 0.002 0.000 0.208 126 K C 2.039 178.615 176.600 -0.040 0.000 1.048 126 K CA 2.050 58.328 56.287 -0.016 0.000 0.929 126 K CB -1.087 31.408 32.500 -0.009 0.000 0.713 126 K HN 0.251 nan 8.250 nan 0.000 0.439 127 T N 1.485 116.014 114.554 -0.041 0.000 2.720 127 T HA -0.107 4.244 4.350 0.002 0.000 0.268 127 T C 1.713 176.360 174.700 -0.087 0.000 1.037 127 T CA 1.633 63.695 62.100 -0.062 0.000 1.144 127 T CB -0.223 68.625 68.868 -0.032 0.000 0.864 127 T HN 0.132 nan 8.240 nan 0.000 0.444 128 L N 0.589 121.760 121.223 -0.087 0.000 2.027 128 L HA -0.058 4.283 4.340 0.002 0.000 0.206 128 L C 3.092 179.981 176.870 0.031 0.000 1.074 128 L CA 1.244 56.048 54.840 -0.059 0.000 0.745 128 L CB -0.720 41.099 42.059 -0.400 0.000 0.898 128 L HN 0.240 nan 8.230 nan 0.000 0.433 129 A N 0.013 122.826 122.820 -0.012 0.000 1.902 129 A HA -0.231 4.090 4.320 0.002 0.000 0.217 129 A C 1.897 179.446 177.584 -0.058 0.000 1.181 129 A CA 2.090 54.137 52.037 0.016 0.000 0.623 129 A CB -0.529 18.480 19.000 0.015 0.000 0.818 129 A HN 0.359 nan 8.150 nan 0.000 0.443 130 D N 0.095 120.428 120.400 -0.111 0.000 2.097 130 D HA -0.107 4.534 4.640 0.002 0.000 0.197 130 D C 1.695 177.755 176.300 -0.401 0.000 0.984 130 D CA 1.145 55.029 54.000 -0.195 0.000 0.826 130 D CB -0.424 40.292 40.800 -0.139 0.000 0.973 130 D HN 0.355 nan 8.370 nan 0.000 0.460 131 N N -0.237 118.227 118.700 -0.394 0.000 2.244 131 N HA -0.087 4.654 4.740 0.002 0.000 0.183 131 N C 0.994 176.007 175.510 -0.828 0.000 1.016 131 N CA 0.620 53.297 53.050 -0.620 0.000 0.866 131 N CB -0.113 37.955 38.487 -0.698 0.000 0.980 131 N HN 0.207 nan 8.380 nan 0.000 0.430 132 F N -0.489 119.298 119.950 -0.271 0.000 2.653 132 F HA 0.213 4.741 4.527 0.002 0.000 0.304 132 F C 0.014 175.781 175.800 -0.056 0.000 1.092 132 F CA -0.462 57.459 58.000 -0.133 0.000 1.279 132 F CB -0.558 38.398 39.000 -0.075 0.000 1.044 132 F HN -0.006 nan 8.300 nan 0.000 0.564 133 H N -0.081 119.041 119.070 0.086 0.000 2.592 133 H HA -0.172 4.384 4.556 0.001 0.000 0.323 133 H C -0.185 175.191 175.328 0.080 0.000 1.117 133 H CA 0.141 56.225 56.048 0.060 0.000 1.120 133 H CB -1.970 27.816 29.762 0.040 0.000 1.561 133 H HN 0.221 nan 8.280 nan 0.000 0.409 134 I N 1.515 122.169 120.570 0.139 0.000 2.325 134 I HA 0.223 4.394 4.170 0.002 0.000 0.291 134 I C -1.613 174.555 176.117 0.084 0.000 1.019 134 I CA -1.900 59.470 61.300 0.116 0.000 1.302 134 I CB 0.932 39.004 38.000 0.120 0.000 1.401 134 I HN 0.028 nan 8.210 nan 0.000 0.485 135 P HA 0.071 nan 4.420 nan 0.000 0.269 135 P C 0.527 177.847 177.300 0.034 0.000 1.209 135 P CA -0.152 62.978 63.100 0.050 0.000 0.776 135 P CB 0.959 32.685 31.700 0.044 0.000 0.876 136 A N 3.069 125.905 122.820 0.027 0.000 2.032 136 A HA -0.195 4.126 4.320 0.002 0.000 0.221 136 A C 2.055 179.642 177.584 0.005 0.000 1.165 136 A CA 2.118 54.165 52.037 0.017 0.000 0.645 136 A CB -1.475 17.535 19.000 0.016 0.000 0.807 136 A HN 0.577 nan 8.150 nan 0.000 0.453 137 A N -0.159 122.666 122.820 0.009 0.000 2.015 137 A HA -0.116 4.205 4.320 0.002 0.000 0.219 137 A C 1.702 179.278 177.584 -0.012 0.000 1.163 137 A CA 1.698 53.737 52.037 0.002 0.000 0.646 137 A CB -0.457 18.550 19.000 0.012 0.000 0.806 137 A HN 0.653 nan 8.150 nan 0.000 0.448 138 N N -1.951 116.742 118.700 -0.012 0.000 2.322 138 N HA 0.201 4.942 4.740 0.002 0.000 0.181 138 N C 0.370 175.830 175.510 -0.084 0.000 1.088 138 N CA 0.012 53.041 53.050 -0.035 0.000 0.885 138 N CB 0.018 38.505 38.487 -0.000 0.000 1.013 138 N HN 0.439 nan 8.380 nan 0.000 0.472 139 M N 1.119 120.690 119.600 -0.047 0.000 2.242 139 M HA 0.224 4.705 4.480 0.002 0.000 0.344 139 M C -1.131 175.107 176.300 -0.103 0.000 1.140 139 M CA 0.100 55.378 55.300 -0.037 0.000 1.160 139 M CB 0.482 33.099 32.600 0.028 0.000 1.491 139 M HN 0.010 nan 8.290 nan 0.000 0.459 140 N N 3.821 122.454 118.700 -0.111 0.000 2.287 140 N HA 0.470 5.211 4.740 0.002 0.000 0.289 140 N C -2.832 172.692 175.510 0.023 0.000 1.066 140 N CA -1.159 51.808 53.050 -0.138 0.000 0.841 140 N CB 1.810 40.006 38.487 -0.485 0.000 1.599 140 N HN 0.405 nan 8.380 nan 0.000 0.476 141 P HA -0.019 nan 4.420 nan 0.000 0.264 141 P C -0.036 177.317 177.300 0.089 0.000 1.183 141 P CA -0.064 63.081 63.100 0.076 0.000 0.763 141 P CB 0.612 32.354 31.700 0.069 0.000 0.807 142 V N 4.887 124.837 119.914 0.061 0.000 2.694 142 V HA -0.059 4.062 4.120 0.002 0.000 0.306 142 V C 0.860 176.839 176.094 -0.192 0.000 1.054 142 V CA 0.625 62.882 62.300 -0.071 0.000 1.161 142 V CB -0.153 31.476 31.823 -0.323 0.000 0.916 142 V HN 0.364 nan 8.190 nan 0.000 0.490 143 I N 5.544 125.953 120.570 -0.269 0.000 2.306 143 I HA 0.287 4.458 4.170 0.002 0.000 0.288 143 I C -0.580 175.230 176.117 -0.512 0.000 1.036 143 I CA -0.126 60.930 61.300 -0.405 0.000 1.221 143 I CB 0.542 38.227 38.000 -0.525 0.000 1.385 143 I HN 0.436 nan 8.210 nan 0.000 0.472 144 F N 5.302 125.070 119.950 -0.303 0.000 2.423 144 F HA 0.258 4.785 4.527 0.001 0.000 0.356 144 F C 1.375 177.010 175.800 -0.274 0.000 1.170 144 F CA -0.274 57.581 58.000 -0.242 0.000 1.163 144 F CB 0.816 39.686 39.000 -0.217 0.000 1.318 144 F HN 0.556 nan 8.300 nan 0.000 0.569 145 A N 2.835 125.577 122.820 -0.131 0.000 2.119 145 A HA 0.403 4.724 4.320 0.002 0.000 0.216 145 A C 1.713 179.348 177.584 0.084 0.000 1.152 145 A CA 0.746 52.793 52.037 0.017 0.000 0.708 145 A CB -1.024 18.043 19.000 0.113 0.000 0.805 145 A HN 1.022 nan 8.150 nan 0.000 0.460 146 G N -0.872 107.933 108.800 0.008 0.000 2.645 146 G HA2 -0.134 3.827 3.960 0.002 0.000 0.246 146 G HA3 -0.134 3.827 3.960 0.002 0.000 0.246 146 G C -0.555 174.352 174.900 0.012 0.000 1.322 146 G CA 0.138 45.213 45.100 -0.041 0.000 0.898 146 G HN 0.811 nan 8.290 nan 0.000 0.573 147 D N 0.286 120.693 120.400 0.011 0.000 2.613 147 D HA 0.424 5.065 4.640 0.002 0.000 0.230 147 D C -0.427 175.900 176.300 0.045 0.000 1.365 147 D CA -0.394 53.636 54.000 0.049 0.000 0.976 147 D CB 0.709 41.552 40.800 0.072 0.000 1.415 147 D HN 0.532 nan 8.370 nan 0.000 0.589 148 K N 3.274 123.701 120.400 0.045 0.000 2.156 148 K HA 0.564 4.885 4.320 0.002 0.000 0.254 148 K C -2.475 174.148 176.600 0.039 0.000 0.950 148 K CA -1.757 54.552 56.287 0.037 0.000 0.849 148 K CB 1.953 34.470 32.500 0.028 0.000 1.100 148 K HN 0.157 nan 8.250 nan 0.000 0.434 149 P HA 0.040 nan 4.420 nan 0.000 0.275 149 P C -0.815 176.501 177.300 0.028 0.000 1.228 149 P CA 0.056 63.178 63.100 0.036 0.000 0.786 149 P CB 0.522 32.242 31.700 0.033 0.000 0.927 150 E N -0.969 119.248 120.200 0.029 0.000 2.791 150 E HA -0.255 4.097 4.350 0.002 0.000 0.271 150 E C -0.134 176.474 176.600 0.013 0.000 1.044 150 E CA 1.099 57.511 56.400 0.021 0.000 0.814 150 E CB -1.680 28.030 29.700 0.016 0.000 1.400 150 E HN 0.697 nan 8.360 nan 0.000 0.423 151 Q N 0.088 119.897 119.800 0.016 0.000 2.426 151 Q HA 0.362 4.703 4.340 0.002 0.000 0.278 151 Q C -1.451 174.556 176.000 0.011 0.000 1.007 151 Q CA -0.664 55.141 55.803 0.005 0.000 0.850 151 Q CB 1.487 30.225 28.738 0.000 0.000 1.427 151 Q HN 0.010 nan 8.270 nan 0.000 0.391 152 N N 1.634 120.331 118.700 -0.005 0.000 2.527 152 N HA 0.109 4.850 4.740 0.002 0.000 0.236 152 N C 0.432 175.940 175.510 -0.003 0.000 0.999 152 N CA 0.290 53.340 53.050 -0.001 0.000 0.935 152 N CB 1.422 39.895 38.487 -0.025 0.000 1.132 152 N HN 0.795 nan 8.380 nan 0.000 0.511 153 T N 0.261 114.838 114.554 0.038 0.000 3.051 153 T HA -0.026 4.325 4.350 0.002 0.000 0.269 153 T C 1.187 175.965 174.700 0.130 0.000 1.127 153 T CA 0.699 62.848 62.100 0.081 0.000 1.107 153 T CB 0.110 69.058 68.868 0.132 0.000 0.898 153 T HN 0.305 nan 8.240 nan 0.000 0.517 154 N N 1.210 119.947 118.700 0.062 0.000 2.250 154 N HA 0.006 4.747 4.740 0.002 0.000 0.181 154 N C 1.977 177.430 175.510 -0.095 0.000 1.017 154 N CA 0.886 53.947 53.050 0.017 0.000 0.866 154 N CB -0.416 38.007 38.487 -0.107 0.000 0.985 154 N HN 0.304 nan 8.380 nan 0.000 0.429 155 V N 2.074 121.905 119.914 -0.138 0.000 2.250 155 V HA -0.300 3.822 4.120 0.002 0.000 0.250 155 V C 2.670 178.614 176.094 -0.250 0.000 1.060 155 V CA 1.894 64.080 62.300 -0.190 0.000 1.030 155 V CB -0.761 30.968 31.823 -0.157 0.000 0.643 155 V HN 0.395 nan 8.190 nan 0.000 0.445 156 Q N -1.171 118.421 119.800 -0.346 0.000 2.077 156 Q HA -0.274 4.067 4.340 0.002 0.000 0.206 156 Q C 2.100 177.734 176.000 -0.610 0.000 0.989 156 Q CA 2.714 58.185 55.803 -0.552 0.000 0.853 156 Q CB -0.228 28.025 28.738 -0.810 0.000 0.907 156 Q HN 0.796 nan 8.270 nan 0.000 0.418 157 W N 0.451 121.648 121.300 -0.171 0.000 2.418 157 W HA -0.019 4.642 4.660 0.002 0.000 0.292 157 W C 2.074 178.429 176.519 -0.273 0.000 1.213 157 W CA 0.166 57.391 57.345 -0.201 0.000 1.283 157 W CB -0.195 29.157 29.460 -0.180 0.000 1.119 157 W HN 0.124 nan 8.180 nan 0.000 0.542 158 L N 0.301 121.436 121.223 -0.146 0.000 2.083 158 L HA -0.237 4.105 4.340 0.002 0.000 0.209 158 L C 2.469 179.218 176.870 -0.201 0.000 1.083 158 L CA 1.356 56.053 54.840 -0.239 0.000 0.752 158 L CB -0.967 40.893 42.059 -0.331 0.000 0.899 158 L HN 0.151 nan 8.230 nan 0.000 0.433 159 Q N -0.139 119.543 119.800 -0.197 0.000 2.020 159 Q HA -0.188 4.153 4.340 0.002 0.000 0.198 159 Q C 2.122 178.027 176.000 -0.158 0.000 0.974 159 Q CA 1.273 56.972 55.803 -0.173 0.000 0.829 159 Q CB -0.076 28.554 28.738 -0.181 0.000 0.894 159 Q HN 0.508 nan 8.270 nan 0.000 0.433 160 E N 0.555 120.650 120.200 -0.174 0.000 2.077 160 E HA -0.138 4.213 4.350 0.002 0.000 0.193 160 E C 1.460 177.989 176.600 -0.118 0.000 0.989 160 E CA 0.737 57.055 56.400 -0.136 0.000 0.800 160 E CB 0.209 29.826 29.700 -0.140 0.000 0.746 160 E HN 0.084 nan 8.360 nan 0.000 0.452 161 K N 0.800 121.093 120.400 -0.177 0.000 2.458 161 K HA -0.003 4.318 4.320 0.002 0.000 0.194 161 K C 0.220 176.700 176.600 -0.200 0.000 1.024 161 K CA -0.009 56.113 56.287 -0.275 0.000 1.108 161 K CB -0.285 31.786 32.500 -0.714 0.000 0.846 161 K HN 0.061 nan 8.250 nan 0.000 0.518 162 N N 1.410 120.023 118.700 -0.146 0.000 2.705 162 N HA -0.197 4.545 4.740 0.002 0.000 0.255 162 N C -0.852 174.599 175.510 -0.098 0.000 1.008 162 N CA 0.390 53.378 53.050 -0.104 0.000 0.742 162 N CB -1.269 37.181 38.487 -0.062 0.000 0.906 162 N HN 0.245 nan 8.380 nan 0.000 0.541 163 M N 0.380 119.899 119.600 -0.136 0.000 2.228 163 M HA 0.109 4.590 4.480 0.002 0.000 0.351 163 M C 1.437 177.684 176.300 -0.088 0.000 1.233 163 M CA -0.119 55.117 55.300 -0.106 0.000 1.129 163 M CB 0.780 33.300 32.600 -0.132 0.000 1.604 163 M HN 0.089 nan 8.290 nan 0.000 0.457 164 R N 2.444 122.904 120.500 -0.067 0.000 2.237 164 R HA 0.435 4.776 4.340 0.002 0.000 0.195 164 R C 0.207 176.450 176.300 -0.095 0.000 0.956 164 R CA 0.604 56.665 56.100 -0.065 0.000 1.029 164 R CB -0.034 30.245 30.300 -0.034 0.000 0.972 164 R HN 0.620 nan 8.270 nan 0.000 0.493 165 I N -0.283 120.206 120.570 -0.134 0.000 2.769 165 I HA 0.349 4.520 4.170 0.002 0.000 0.298 165 I C -1.412 174.555 176.117 -0.249 0.000 1.128 165 I CA -1.150 60.001 61.300 -0.249 0.000 1.031 165 I CB 2.735 40.517 38.000 -0.363 0.000 1.235 165 I HN -0.251 nan 8.210 nan 0.000 0.423 166 F N 5.255 124.886 119.950 -0.533 0.000 2.585 166 F HA 0.528 5.056 4.527 0.002 0.000 0.319 166 F C -1.492 173.996 175.800 -0.521 0.000 1.165 166 F CA -0.777 56.950 58.000 -0.455 0.000 0.949 166 F CB 1.154 40.006 39.000 -0.246 0.000 1.218 166 F HN 0.183 nan 8.300 nan 0.000 0.453 167 Y N 3.829 123.602 120.300 -0.878 0.000 2.320 167 Y HA 0.693 5.245 4.550 0.002 0.000 0.334 167 Y C 0.700 176.139 175.900 -0.768 0.000 1.055 167 Y CA -0.542 57.150 58.100 -0.680 0.000 1.143 167 Y CB 1.712 39.794 38.460 -0.629 0.000 1.193 167 Y HN 0.766 nan 8.280 nan 0.000 0.477 168 G N 1.259 109.883 108.800 -0.293 0.000 2.698 168 G HA2 0.259 4.220 3.960 0.002 0.000 0.293 168 G HA3 0.259 4.220 3.960 0.002 0.000 0.293 168 G C -0.690 174.185 174.900 -0.041 0.000 1.437 168 G CA -0.752 44.223 45.100 -0.208 0.000 0.852 168 G HN 0.553 nan 8.290 nan 0.000 0.499 169 D N -0.949 119.457 120.400 0.010 0.000 2.388 169 D HA 0.087 4.728 4.640 0.002 0.000 0.208 169 D C 0.786 177.103 176.300 0.029 0.000 1.035 169 D CA 0.232 54.252 54.000 0.033 0.000 0.875 169 D CB 0.465 41.295 40.800 0.050 0.000 0.984 169 D HN 0.193 nan 8.370 nan 0.000 0.508 170 S N 0.844 116.571 115.700 0.045 0.000 2.646 170 S HA 0.140 4.611 4.470 0.002 0.000 0.276 170 S C 0.475 175.128 174.600 0.087 0.000 1.222 170 S CA -0.629 57.602 58.200 0.052 0.000 1.014 170 S CB 2.007 65.259 63.200 0.087 0.000 0.991 170 S HN -0.020 nan 8.310 nan 0.000 0.533 171 D N 2.174 122.645 120.400 0.118 0.000 2.117 171 D HA -0.138 4.504 4.640 0.002 0.000 0.197 171 D C 1.870 178.196 176.300 0.043 0.000 0.987 171 D CA 1.031 55.146 54.000 0.192 0.000 0.829 171 D CB -0.332 40.653 40.800 0.308 0.000 0.961 171 D HN 0.655 nan 8.370 nan 0.000 0.460 172 N N 0.958 119.698 118.700 0.067 0.000 2.453 172 N HA -0.156 4.585 4.740 0.002 0.000 0.183 172 N C 0.768 176.316 175.510 0.063 0.000 1.041 172 N CA 0.882 53.956 53.050 0.040 0.000 0.900 172 N CB -0.077 38.456 38.487 0.077 0.000 0.961 172 N HN 0.090 nan 8.380 nan 0.000 0.443 173 D N 1.047 121.523 120.400 0.126 0.000 2.123 173 D HA -0.009 4.632 4.640 0.002 0.000 0.200 173 D C 2.054 178.476 176.300 0.203 0.000 0.976 173 D CA 0.490 54.658 54.000 0.280 0.000 0.831 173 D CB 0.108 41.043 40.800 0.226 0.000 0.974 173 D HN 0.235 nan 8.370 nan 0.000 0.469 174 I N 1.519 122.108 120.570 0.031 0.000 2.286 174 I HA -0.161 4.010 4.170 0.002 0.000 0.245 174 I C 2.594 178.572 176.117 -0.233 0.000 1.104 174 I CA 1.200 62.453 61.300 -0.077 0.000 1.397 174 I CB -1.574 36.373 38.000 -0.088 0.000 1.072 174 I HN 0.066 nan 8.210 nan 0.000 0.417 175 T N -0.419 113.912 114.554 -0.372 0.000 2.915 175 T HA -0.009 4.342 4.350 0.002 0.000 0.269 175 T C 2.028 176.603 174.700 -0.210 0.000 1.071 175 T CA 1.026 62.880 62.100 -0.411 0.000 1.132 175 T CB -0.396 68.219 68.868 -0.421 0.000 0.878 175 T HN 0.257 nan 8.240 nan 0.000 0.479 176 A N 1.919 124.659 122.820 -0.134 0.000 1.898 176 A HA 0.355 4.676 4.320 0.002 0.000 0.216 176 A C 2.847 180.344 177.584 -0.145 0.000 1.181 176 A CA 1.757 53.716 52.037 -0.130 0.000 0.620 176 A CB -1.418 17.501 19.000 -0.134 0.000 0.819 176 A HN 0.737 nan 8.150 nan 0.000 0.442 177 A N -0.172 122.589 122.820 -0.099 0.000 1.902 177 A HA -0.170 4.152 4.320 0.002 0.000 0.217 177 A C 2.239 179.760 177.584 -0.105 0.000 1.181 177 A CA 1.627 53.612 52.037 -0.087 0.000 0.623 177 A CB -0.449 18.550 19.000 -0.002 0.000 0.818 177 A HN 0.549 nan 8.150 nan 0.000 0.443 178 R N -0.340 120.086 120.500 -0.123 0.000 2.092 178 R HA -0.101 4.240 4.340 0.002 0.000 0.231 178 R C 1.571 177.808 176.300 -0.104 0.000 1.119 178 R CA 1.387 57.417 56.100 -0.116 0.000 0.970 178 R CB -0.352 29.857 30.300 -0.152 0.000 0.864 178 R HN 0.455 nan 8.270 nan 0.000 0.440 179 D N 0.011 120.340 120.400 -0.118 0.000 2.149 179 D HA -0.139 4.502 4.640 0.002 0.000 0.198 179 D C 1.437 177.678 176.300 -0.098 0.000 0.990 179 D CA 1.042 54.981 54.000 -0.102 0.000 0.839 179 D CB -0.181 40.554 40.800 -0.108 0.000 0.948 179 D HN 0.276 nan 8.370 nan 0.000 0.460 180 C N -0.303 118.930 119.300 -0.111 0.000 2.626 180 C HA 0.368 4.829 4.460 0.002 0.000 0.266 180 C C 1.726 176.661 174.990 -0.091 0.000 1.317 180 C CA 0.226 59.178 59.018 -0.110 0.000 1.716 180 C CB -0.831 26.827 27.740 -0.136 0.000 1.819 180 C HN 0.537 nan 8.230 nan 0.000 0.578 181 G N 1.819 110.571 108.800 -0.081 0.000 2.198 181 G HA2 -0.253 3.708 3.960 0.002 0.000 0.260 181 G HA3 -0.253 3.708 3.960 0.002 0.000 0.260 181 G C -0.004 174.856 174.900 -0.066 0.000 1.025 181 G CA 0.741 45.802 45.100 -0.066 0.000 0.769 181 G HN 0.746 nan 8.290 nan 0.000 0.507 182 I N -3.983 116.541 120.570 -0.077 0.000 3.449 182 I HA 0.791 4.963 4.170 0.002 0.000 0.294 182 I C 0.524 176.594 176.117 -0.079 0.000 1.163 182 I CA -1.913 59.340 61.300 -0.077 0.000 1.010 182 I CB 1.315 39.262 38.000 -0.090 0.000 1.307 182 I HN -0.021 nan 8.210 nan 0.000 0.518 183 R N 1.263 121.708 120.500 -0.091 0.000 2.220 183 R HA 0.418 4.759 4.340 0.002 0.000 0.340 183 R C -0.337 175.873 176.300 -0.150 0.000 1.076 183 R CA -0.185 55.849 56.100 -0.110 0.000 0.920 183 R CB 0.499 30.731 30.300 -0.114 0.000 1.062 183 R HN 0.963 nan 8.270 nan 0.000 0.469 184 G N 5.576 114.306 108.800 -0.117 0.000 2.319 184 G HA2 0.444 4.405 3.960 0.002 0.000 0.308 184 G HA3 0.444 4.405 3.960 0.002 0.000 0.308 184 G C -0.390 174.421 174.900 -0.148 0.000 1.117 184 G CA -0.589 44.441 45.100 -0.117 0.000 0.903 184 G HN 0.563 nan 8.290 nan 0.000 0.436 185 I N 1.633 122.069 120.570 -0.223 0.000 2.433 185 I HA 0.389 4.561 4.170 0.002 0.000 0.292 185 I C 0.158 176.238 176.117 -0.061 0.000 1.001 185 I CA -1.032 60.181 61.300 -0.144 0.000 1.119 185 I CB 2.284 40.192 38.000 -0.154 0.000 1.289 185 I HN 0.389 nan 8.210 nan 0.000 0.438 186 R N 6.307 126.793 120.500 -0.023 0.000 2.349 186 R HA 0.548 4.889 4.340 0.002 0.000 0.299 186 R C -1.103 175.226 176.300 0.049 0.000 1.027 186 R CA -0.224 55.879 56.100 0.004 0.000 0.958 186 R CB 0.726 31.021 30.300 -0.009 0.000 1.047 186 R HN 0.459 nan 8.270 nan 0.000 0.468 187 I N 5.893 126.497 120.570 0.057 0.000 2.441 187 I HA 0.246 4.418 4.170 0.002 0.000 0.295 187 I C -0.078 176.088 176.117 0.081 0.000 0.994 187 I CA -0.826 60.520 61.300 0.077 0.000 1.144 187 I CB 1.584 39.627 38.000 0.072 0.000 1.314 187 I HN 0.616 nan 8.210 nan 0.000 0.445 188 L N 5.615 126.901 121.223 0.105 0.000 2.410 188 L HA 0.285 4.626 4.340 0.002 0.000 0.273 188 L C 0.864 177.797 176.870 0.105 0.000 1.152 188 L CA -0.191 54.718 54.840 0.114 0.000 0.855 188 L CB 0.231 42.383 42.059 0.155 0.000 1.129 188 L HN 0.515 nan 8.230 nan 0.000 0.463 189 R N 2.998 123.555 120.500 0.095 0.000 2.340 189 R HA 0.452 4.793 4.340 0.002 0.000 0.300 189 R C -0.091 176.290 176.300 0.135 0.000 1.069 189 R CA -0.512 55.655 56.100 0.111 0.000 0.984 189 R CB 0.964 31.302 30.300 0.063 0.000 1.003 189 R HN 0.755 nan 8.270 nan 0.000 0.459 190 A N 3.488 126.421 122.820 0.189 0.000 2.555 190 A HA 0.165 4.486 4.320 0.002 0.000 0.233 190 A C 1.211 178.886 177.584 0.151 0.000 1.060 190 A CA 0.649 52.783 52.037 0.163 0.000 0.759 190 A CB 0.248 19.337 19.000 0.149 0.000 0.995 190 A HN 1.016 nan 8.150 nan 0.000 0.506 191 A N 1.792 124.668 122.820 0.094 0.000 2.015 191 A HA -0.115 4.206 4.320 0.002 0.000 0.219 191 A C 1.453 179.090 177.584 0.088 0.000 1.163 191 A CA 1.598 53.681 52.037 0.076 0.000 0.646 191 A CB -0.567 18.459 19.000 0.043 0.000 0.806 191 A HN 1.018 nan 8.150 nan 0.000 0.448 192 N N -0.241 118.523 118.700 0.107 0.000 2.314 192 N HA 0.057 4.798 4.740 0.002 0.000 0.200 192 N C 0.340 176.034 175.510 0.307 0.000 1.135 192 N CA 0.580 53.710 53.050 0.134 0.000 0.835 192 N CB -0.566 37.954 38.487 0.055 0.000 0.989 192 N HN 0.186 nan 8.380 nan 0.000 0.478 193 S N 0.196 116.109 115.700 0.354 0.000 2.579 193 S HA 0.093 4.564 4.470 0.002 0.000 0.275 193 S C 1.343 176.029 174.600 0.144 0.000 1.345 193 S CA 0.094 58.466 58.200 0.286 0.000 1.031 193 S CB 0.476 63.819 63.200 0.238 0.000 0.892 193 S HN 0.490 nan 8.310 nan 0.000 0.529 194 T N 1.699 116.308 114.554 0.091 0.000 3.100 194 T HA 0.081 4.432 4.350 0.002 0.000 0.253 194 T C 0.418 175.252 174.700 0.225 0.000 1.118 194 T CA 0.099 62.278 62.100 0.132 0.000 1.058 194 T CB -0.264 68.706 68.868 0.170 0.000 0.953 194 T HN 0.599 nan 8.240 nan 0.000 0.515 195 Y N 3.429 123.751 120.300 0.036 0.000 2.627 195 Y HA 0.496 5.047 4.550 0.002 0.000 0.347 195 Y C -0.085 175.848 175.900 0.055 0.000 1.099 195 Y CA -2.041 56.082 58.100 0.039 0.000 1.408 195 Y CB -0.460 37.985 38.460 -0.025 0.000 1.247 195 Y HN 0.157 nan 8.280 nan 0.000 0.506 196 K N 5.570 126.153 120.400 0.305 0.000 2.352 196 K HA 0.536 4.857 4.320 0.002 0.000 0.240 196 K C -2.288 174.392 176.600 0.133 0.000 1.017 196 K CA -1.897 54.464 56.287 0.123 0.000 0.851 196 K CB 1.293 33.858 32.500 0.108 0.000 1.261 196 K HN 0.410 nan 8.250 nan 0.000 0.451 197 P HA 0.179 nan 4.420 nan 0.000 0.274 197 P C -0.431 176.843 177.300 -0.043 0.000 1.246 197 P CA -0.404 62.707 63.100 0.019 0.000 0.795 197 P CB 0.553 32.266 31.700 0.022 0.000 1.006 198 L N 2.313 123.522 121.223 -0.023 0.000 2.456 198 L HA 0.182 4.523 4.340 0.002 0.000 0.272 198 L C -1.363 175.478 176.870 -0.049 0.000 1.189 198 L CA -1.561 53.255 54.840 -0.040 0.000 0.846 198 L CB -0.339 41.723 42.059 0.006 0.000 1.111 198 L HN 0.382 nan 8.230 nan 0.000 0.475 199 P HA 0.076 nan 4.420 nan 0.000 0.276 199 P C -1.227 176.059 177.300 -0.023 0.000 1.252 199 P CA -0.636 62.438 63.100 -0.043 0.000 0.802 199 P CB 0.741 32.417 31.700 -0.040 0.000 1.035 200 Q N 0.375 120.154 119.800 -0.034 0.000 2.472 200 Q HA 0.367 4.708 4.340 0.002 0.000 0.227 200 Q C 0.035 175.997 176.000 -0.064 0.000 1.156 200 Q CA -0.248 55.523 55.803 -0.053 0.000 0.924 200 Q CB 0.391 29.077 28.738 -0.087 0.000 1.354 200 Q HN 0.481 nan 8.270 nan 0.000 0.525 201 A N 0.936 123.728 122.820 -0.047 0.000 2.548 201 A HA 0.408 4.729 4.320 0.002 0.000 0.247 201 A C 1.279 178.773 177.584 -0.151 0.000 1.067 201 A CA 0.912 52.906 52.037 -0.071 0.000 0.757 201 A CB -0.117 18.843 19.000 -0.065 0.000 0.996 201 A HN 0.938 nan 8.150 nan 0.000 0.504 202 G N 0.783 109.506 108.800 -0.128 0.000 2.157 202 G HA2 0.036 3.997 3.960 0.002 0.000 0.239 202 G HA3 0.036 3.997 3.960 0.002 0.000 0.239 202 G C 1.008 175.816 174.900 -0.153 0.000 0.982 202 G CA 0.784 45.788 45.100 -0.160 0.000 0.650 202 G HN 2.014 nan 8.290 nan 0.000 0.527 203 A N -0.741 121.950 122.820 -0.215 0.000 2.172 203 A HA 0.499 4.821 4.320 0.002 0.000 0.216 203 A C 1.440 178.633 177.584 -0.652 0.000 1.154 203 A CA 1.693 53.467 52.037 -0.439 0.000 0.701 203 A CB -0.351 18.301 19.000 -0.581 0.000 0.789 203 A HN 0.761 nan 8.150 nan 0.000 0.465 204 F N -1.496 118.426 119.950 -0.047 0.000 2.683 204 F HA 0.399 4.927 4.527 0.002 0.000 0.306 204 F C 1.618 177.396 175.800 -0.037 0.000 1.102 204 F CA 0.127 58.105 58.000 -0.036 0.000 1.244 204 F CB 0.305 39.286 39.000 -0.031 0.000 1.029 204 F HN 0.262 nan 8.300 nan 0.000 0.545 205 G N 0.738 109.566 108.800 0.047 0.000 2.148 205 G HA2 -0.275 3.686 3.960 0.002 0.000 0.254 205 G HA3 -0.275 3.686 3.960 0.002 0.000 0.254 205 G C 0.321 175.249 174.900 0.047 0.000 0.981 205 G CA 0.431 45.551 45.100 0.032 0.000 0.670 205 G HN 0.401 nan 8.290 nan 0.000 0.528 206 E N 0.928 121.154 120.200 0.043 0.000 2.345 206 E HA 0.389 4.740 4.350 0.002 0.000 0.259 206 E C 0.031 176.573 176.600 -0.096 0.000 1.117 206 E CA -0.503 55.894 56.400 -0.005 0.000 0.913 206 E CB 0.845 30.554 29.700 0.015 0.000 1.057 206 E HN 0.487 nan 8.360 nan 0.000 0.432 207 E N 0.170 120.265 120.200 -0.176 0.000 2.360 207 E HA 0.277 4.628 4.350 0.002 0.000 0.269 207 E C -0.713 175.775 176.600 -0.187 0.000 1.022 207 E CA -0.381 55.829 56.400 -0.316 0.000 0.887 207 E CB 1.404 30.888 29.700 -0.361 0.000 0.990 207 E HN 0.241 nan 8.360 nan 0.000 0.426 208 V N 4.656 124.455 119.914 -0.193 0.000 2.487 208 V HA 0.271 4.392 4.120 0.002 0.000 0.298 208 V C 0.023 176.204 176.094 0.145 0.000 1.028 208 V CA -0.717 61.520 62.300 -0.104 0.000 0.860 208 V CB 1.326 32.900 31.823 -0.414 0.000 0.991 208 V HN 0.587 nan 8.190 nan 0.000 0.427 209 I N 5.293 125.967 120.570 0.174 0.000 2.452 209 I HA 0.156 4.327 4.170 0.002 0.000 0.287 209 I C 0.564 176.854 176.117 0.288 0.000 1.079 209 I CA -0.261 61.160 61.300 0.202 0.000 1.387 209 I CB 1.318 39.388 38.000 0.117 0.000 1.404 209 I HN 0.592 nan 8.210 nan 0.000 0.522 210 V N 4.842 124.909 119.914 0.255 0.000 2.872 210 V HA 0.057 4.179 4.120 0.002 0.000 0.307 210 V C 0.919 176.998 176.094 -0.025 0.000 1.072 210 V CA -0.728 61.607 62.300 0.058 0.000 1.148 210 V CB 0.327 32.095 31.823 -0.091 0.000 0.954 210 V HN 1.002 nan 8.190 nan 0.000 0.490 211 N N 1.699 120.346 118.700 -0.088 0.000 2.696 211 N HA -0.199 4.542 4.740 0.002 0.000 0.249 211 N C 0.938 176.316 175.510 -0.220 0.000 1.090 211 N CA 1.343 54.331 53.050 -0.102 0.000 0.716 211 N CB -1.688 36.744 38.487 -0.091 0.000 1.020 211 N HN 1.269 nan 8.380 nan 0.000 0.548 212 S N -0.944 114.704 115.700 -0.085 0.000 2.634 212 S HA 0.004 4.475 4.470 0.002 0.000 0.221 212 S C 1.426 175.987 174.600 -0.064 0.000 0.952 212 S CA -0.056 58.082 58.200 -0.103 0.000 0.930 212 S CB 0.324 63.529 63.200 0.009 0.000 0.780 212 S HN 0.448 nan 8.310 nan 0.000 0.498 213 E N 1.299 121.486 120.200 -0.021 0.000 2.347 213 E HA -0.062 4.289 4.350 0.002 0.000 0.196 213 E C 0.367 177.044 176.600 0.127 0.000 1.008 213 E CA 0.351 56.805 56.400 0.091 0.000 0.852 213 E CB -0.519 29.271 29.700 0.150 0.000 0.783 213 E HN 0.861 nan 8.360 nan 0.000 0.505 214 Y N 0.000 120.314 120.300 0.024 0.000 2.660 214 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 214 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 214 Y CB 0.000 38.439 38.460 -0.036 0.000 1.050 214 Y HN 0.000 nan 8.280 nan 0.000 0.758