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 2plg_1_A DATA FIRST_RESID 3 DATA SEQUENCE LTXVSEVQPV SPASLDAPLE NAVEIIETVI SSLHQGDAPL VGQTDSGKIW DATA SEQUENCE XFRYGSAEVF VQLSGHTEED FLTIWSPVLP LPVADELALY RKLLTLNWLT DATA SEQUENCE TFEAHFAIAE EQVQVVASRT LGGITAGEIS RLITIVATLA DDYDDALRAE DATA SEQUENCE FK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.869 176.870 -0.001 0.000 1.165 3 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 3 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 7 S N 2.062 117.760 115.700 -0.002 0.000 2.359 7 S HA -0.070 4.401 4.470 0.001 0.000 0.224 7 S C 0.748 175.347 174.600 -0.003 0.000 1.035 7 S CA 1.438 59.636 58.200 -0.002 0.000 1.018 7 S CB 0.032 63.231 63.200 -0.003 0.000 0.876 7 S HN 0.792 nan 8.310 nan 0.000 0.448 8 E N 1.123 121.321 120.200 -0.003 0.000 2.183 8 E HA 0.289 4.640 4.350 0.001 0.000 0.250 8 E C 0.341 176.940 176.600 -0.003 0.000 0.901 8 E CA -0.196 56.203 56.400 -0.003 0.000 0.741 8 E CB 1.356 31.054 29.700 -0.003 0.000 1.182 8 E HN 0.028 nan 8.360 nan 0.000 0.425 9 V N 1.893 121.805 119.914 -0.002 0.000 2.720 9 V HA -0.173 3.948 4.120 0.001 0.000 0.256 9 V C 1.105 177.198 176.094 -0.002 0.000 1.082 9 V CA 1.565 63.863 62.300 -0.002 0.000 1.101 9 V CB -0.259 31.563 31.823 -0.002 0.000 0.693 9 V HN 0.535 nan 8.190 nan 0.000 0.479 10 Q N -0.435 119.363 119.800 -0.003 0.000 3.605 10 Q HA 0.212 4.552 4.340 0.001 0.000 0.222 10 Q C -1.604 174.394 176.000 -0.003 0.000 0.915 10 Q CA -1.015 54.786 55.803 -0.003 0.000 0.731 10 Q CB 1.617 30.353 28.738 -0.003 0.000 1.423 10 Q HN 0.264 nan 8.270 nan 0.000 0.446 11 P HA -0.144 nan 4.420 nan 0.000 0.215 11 P C 0.450 177.748 177.300 -0.004 0.000 1.157 11 P CA 1.248 64.345 63.100 -0.004 0.000 0.874 11 P CB 0.073 31.770 31.700 -0.004 0.000 0.790 12 V N -5.127 114.785 119.914 -0.004 0.000 3.102 12 V HA 0.871 4.992 4.120 0.001 0.000 0.312 12 V C -0.746 175.345 176.094 -0.004 0.000 1.135 12 V CA -0.884 61.413 62.300 -0.005 0.000 1.022 12 V CB 1.813 33.634 31.823 -0.005 0.000 1.056 12 V HN 0.193 nan 8.190 nan 0.000 0.436 13 S N 1.164 116.861 115.700 -0.005 0.000 2.547 13 S HA 0.744 5.215 4.470 0.001 0.000 0.270 13 S C -3.134 171.463 174.600 -0.005 0.000 1.150 13 S CA -0.775 57.422 58.200 -0.004 0.000 0.850 13 S CB 1.663 64.861 63.200 -0.004 0.000 1.118 13 S HN 0.947 nan 8.310 nan 0.000 0.461 14 P HA 0.314 nan 4.420 nan 0.000 0.260 14 P C -0.853 176.443 177.300 -0.006 0.000 1.207 14 P CA 0.010 63.107 63.100 -0.005 0.000 0.780 14 P CB 0.221 31.918 31.700 -0.004 0.000 0.789 15 A N 3.470 126.286 122.820 -0.006 0.000 2.477 15 A HA 0.338 4.659 4.320 0.001 0.000 0.246 15 A C 0.663 178.242 177.584 -0.008 0.000 1.078 15 A CA -0.207 51.826 52.037 -0.007 0.000 0.770 15 A CB -0.054 18.941 19.000 -0.009 0.000 1.011 15 A HN 0.554 nan 8.150 nan 0.000 0.494 16 S N 3.436 119.131 115.700 -0.008 0.000 2.642 16 S HA 0.484 4.955 4.470 0.001 0.000 0.309 16 S C -0.325 174.269 174.600 -0.010 0.000 1.125 16 S CA -0.552 57.643 58.200 -0.008 0.000 1.055 16 S CB -0.346 62.849 63.200 -0.008 0.000 1.157 16 S HN 0.503 nan 8.310 nan 0.000 0.513 17 L N 2.758 123.974 121.223 -0.011 0.000 2.319 17 L HA 0.331 4.672 4.340 0.001 0.000 0.280 17 L C 0.037 176.898 176.870 -0.014 0.000 1.099 17 L CA -0.702 54.130 54.840 -0.013 0.000 0.828 17 L CB 0.256 42.307 42.059 -0.012 0.000 1.150 17 L HN 0.470 nan 8.230 nan 0.000 0.442 18 D N 2.624 123.014 120.400 -0.017 0.000 2.458 18 D HA 0.284 4.925 4.640 0.001 0.000 0.243 18 D C 0.107 176.396 176.300 -0.018 0.000 1.146 18 D CA 0.410 54.398 54.000 -0.020 0.000 0.877 18 D CB 1.158 41.945 40.800 -0.022 0.000 1.176 18 D HN 0.587 nan 8.370 nan 0.000 0.461 19 A N 4.369 127.178 122.820 -0.018 0.000 2.295 19 A HA 0.491 4.812 4.320 0.001 0.000 0.318 19 A C -1.476 176.101 177.584 -0.011 0.000 1.134 19 A CA -1.134 50.895 52.037 -0.012 0.000 0.827 19 A CB 1.033 20.029 19.000 -0.007 0.000 1.136 19 A HN 0.404 nan 8.150 nan 0.000 0.493 20 P HA -0.143 nan 4.420 nan 0.000 0.218 20 P C 1.413 178.716 177.300 0.006 0.000 1.149 20 P CA 0.780 63.874 63.100 -0.009 0.000 0.817 20 P CB 0.195 31.887 31.700 -0.014 0.000 0.785 21 L N 0.639 121.871 121.223 0.014 0.000 2.007 21 L HA -0.069 4.271 4.340 0.001 0.000 0.205 21 L C 2.177 179.086 176.870 0.065 0.000 1.073 21 L CA 2.088 56.952 54.840 0.040 0.000 0.744 21 L CB -1.343 40.740 42.059 0.040 0.000 0.898 21 L HN -0.236 nan 8.230 nan 0.000 0.435 22 E N -0.135 120.082 120.200 0.029 0.000 2.347 22 E HA -0.044 4.306 4.350 0.001 0.000 0.196 22 E C 0.702 177.263 176.600 -0.065 0.000 1.008 22 E CA 0.659 57.036 56.400 -0.039 0.000 0.852 22 E CB -0.127 29.529 29.700 -0.074 0.000 0.783 22 E HN 0.455 nan 8.360 nan 0.000 0.505 23 N N -0.474 118.214 118.700 -0.020 0.000 2.338 23 N HA 0.200 4.941 4.740 0.001 0.000 0.251 23 N C 0.470 175.981 175.510 0.001 0.000 1.199 23 N CA 0.403 53.442 53.050 -0.017 0.000 0.879 23 N CB 1.126 39.598 38.487 -0.025 0.000 1.159 23 N HN 0.057 nan 8.380 nan 0.000 0.514 24 A N 0.178 123.015 122.820 0.029 0.000 1.978 24 A HA -0.105 4.216 4.320 0.001 0.000 0.220 24 A C 2.216 179.803 177.584 0.004 0.000 1.170 24 A CA 1.250 53.301 52.037 0.023 0.000 0.636 24 A CB -0.353 18.687 19.000 0.065 0.000 0.810 24 A HN 0.113 nan 8.150 nan 0.000 0.448 25 V N 1.223 121.176 119.914 0.065 0.000 2.233 25 V HA -0.338 3.783 4.120 0.001 0.000 0.247 25 V C 2.645 178.727 176.094 -0.019 0.000 1.050 25 V CA 2.425 64.783 62.300 0.096 0.000 1.010 25 V CB -1.025 30.928 31.823 0.218 0.000 0.637 25 V HN 0.923 nan 8.190 nan 0.000 0.444 26 E N 0.226 120.423 120.200 -0.005 0.000 2.160 26 E HA -0.240 4.110 4.350 0.001 0.000 0.195 26 E C 2.114 178.662 176.600 -0.087 0.000 0.991 26 E CA 2.026 58.406 56.400 -0.034 0.000 0.810 26 E CB -0.473 29.215 29.700 -0.020 0.000 0.742 26 E HN 0.611 nan 8.360 nan 0.000 0.466 27 I N 1.031 121.545 120.570 -0.093 0.000 2.233 27 I HA -0.203 3.967 4.170 0.001 0.000 0.243 27 I C 2.595 178.599 176.117 -0.189 0.000 1.093 27 I CA 0.906 62.136 61.300 -0.116 0.000 1.380 27 I CB -0.186 37.762 38.000 -0.087 0.000 1.067 27 I HN 0.088 nan 8.210 nan 0.000 0.413 28 I N 0.679 121.089 120.570 -0.265 0.000 2.264 28 I HA -0.291 3.880 4.170 0.001 0.000 0.248 28 I C 2.432 178.236 176.117 -0.521 0.000 1.111 28 I CA 1.541 62.579 61.300 -0.436 0.000 1.382 28 I CB -0.315 37.269 38.000 -0.693 0.000 1.060 28 I HN 0.270 nan 8.210 nan 0.000 0.418 29 E N 0.114 120.043 120.200 -0.452 0.000 2.072 29 E HA -0.214 4.137 4.350 0.001 0.000 0.191 29 E C 2.186 178.652 176.600 -0.223 0.000 0.985 29 E CA 1.998 58.194 56.400 -0.342 0.000 0.801 29 E CB -0.086 29.520 29.700 -0.157 0.000 0.750 29 E HN 0.579 nan 8.360 nan 0.000 0.452 30 T N -1.568 112.883 114.554 -0.171 0.000 2.995 30 T HA -0.034 4.317 4.350 0.001 0.000 0.269 30 T C 1.985 176.594 174.700 -0.153 0.000 1.091 30 T CA 0.605 62.629 62.100 -0.128 0.000 1.128 30 T CB -0.165 68.647 68.868 -0.094 0.000 0.891 30 T HN -0.075 nan 8.240 nan 0.000 0.492 31 V N 1.311 121.106 119.914 -0.198 0.000 2.323 31 V HA 0.038 4.159 4.120 0.001 0.000 0.244 31 V C 2.659 178.586 176.094 -0.278 0.000 1.041 31 V CA 1.349 63.522 62.300 -0.211 0.000 1.025 31 V CB -0.490 31.206 31.823 -0.212 0.000 0.656 31 V HN 0.486 nan 8.190 nan 0.000 0.451 32 I N 0.080 120.428 120.570 -0.371 0.000 2.394 32 I HA -0.203 3.967 4.170 0.001 0.000 0.251 32 I C 2.680 178.643 176.117 -0.257 0.000 1.136 32 I CA 1.502 62.484 61.300 -0.531 0.000 1.425 32 I CB -0.396 37.242 38.000 -0.602 0.000 1.079 32 I HN 0.345 nan 8.210 nan 0.000 0.425 33 S N 0.139 115.755 115.700 -0.142 0.000 2.383 33 S HA -0.195 4.276 4.470 0.001 0.000 0.229 33 S C 2.110 176.713 174.600 0.005 0.000 1.030 33 S CA 2.263 60.471 58.200 0.014 0.000 1.002 33 S CB -0.068 63.109 63.200 -0.038 0.000 0.829 33 S HN 0.414 nan 8.310 nan 0.000 0.467 34 S N 0.155 115.796 115.700 -0.098 0.000 2.483 34 S HA 0.260 4.731 4.470 0.001 0.000 0.221 34 S C 1.411 175.921 174.600 -0.150 0.000 1.030 34 S CA 0.235 58.359 58.200 -0.126 0.000 0.925 34 S CB -0.050 63.089 63.200 -0.102 0.000 0.795 34 S HN 0.432 nan 8.310 nan 0.000 0.511 35 L N 2.381 123.499 121.223 -0.174 0.000 2.131 35 L HA 0.131 4.472 4.340 0.001 0.000 0.206 35 L C 0.810 177.674 176.870 -0.011 0.000 1.087 35 L CA 1.169 55.931 54.840 -0.129 0.000 0.767 35 L CB -0.890 41.018 42.059 -0.253 0.000 0.917 35 L HN 0.451 nan 8.230 nan 0.000 0.441 36 H N 0.044 118.999 119.070 -0.192 0.000 2.897 36 H HA 0.289 4.845 4.556 0.001 0.000 0.347 36 H C -0.608 174.760 175.328 0.068 0.000 1.068 36 H CA 0.074 56.123 56.048 0.001 0.000 1.426 36 H CB 0.107 29.814 29.762 -0.091 0.000 1.410 36 H HN 0.369 nan 8.280 nan 0.000 0.597 37 Q N 3.589 123.462 119.800 0.121 0.000 2.965 37 Q HA 0.423 4.764 4.340 0.001 0.000 0.288 37 Q C -0.376 175.681 176.000 0.095 0.000 0.974 37 Q CA -0.104 55.692 55.803 -0.012 0.000 0.849 37 Q CB 1.521 30.203 28.738 -0.094 0.000 1.280 37 Q HN 1.067 nan 8.270 nan 0.000 0.441 38 G N 0.327 109.260 108.800 0.221 0.000 2.474 38 G HA2 0.081 4.042 3.960 0.001 0.000 0.234 38 G HA3 0.081 4.042 3.960 0.001 0.000 0.234 38 G C -1.418 173.601 174.900 0.200 0.000 1.204 38 G CA -0.722 44.483 45.100 0.174 0.000 0.939 38 G HN 0.220 nan 8.290 nan 0.000 0.491 39 D N 1.027 121.497 120.400 0.117 0.000 2.361 39 D HA 0.486 5.127 4.640 0.001 0.000 0.239 39 D C 0.972 177.282 176.300 0.016 0.000 1.200 39 D CA 0.711 54.753 54.000 0.069 0.000 0.915 39 D CB 1.032 41.853 40.800 0.035 0.000 1.170 39 D HN 0.672 nan 8.370 nan 0.000 0.444 40 A N 1.938 124.753 122.820 -0.009 0.000 2.545 40 A HA 0.224 4.544 4.320 0.001 0.000 0.253 40 A C -1.951 175.552 177.584 -0.135 0.000 1.074 40 A CA -0.690 51.288 52.037 -0.098 0.000 0.760 40 A CB -0.637 18.346 19.000 -0.027 0.000 1.005 40 A HN 0.284 nan 8.150 nan 0.000 0.506 41 P HA 0.167 nan 4.420 nan 0.000 0.267 41 P C -0.482 176.827 177.300 0.016 0.000 1.201 41 P CA 0.294 63.338 63.100 -0.092 0.000 0.775 41 P CB 0.355 31.980 31.700 -0.124 0.000 0.854 42 L N 1.434 122.696 121.223 0.064 0.000 2.334 42 L HA 0.730 5.070 4.340 0.001 0.000 0.270 42 L C -0.013 176.898 176.870 0.068 0.000 1.018 42 L CA -0.836 54.035 54.840 0.052 0.000 0.811 42 L CB 1.750 43.828 42.059 0.032 0.000 1.271 42 L HN 0.119 nan 8.230 nan 0.000 0.443 43 V N 0.354 120.256 119.914 -0.020 0.000 2.971 43 V HA 0.973 5.094 4.120 0.001 0.000 0.309 43 V C -0.572 175.410 176.094 -0.186 0.000 1.130 43 V CA 0.111 62.292 62.300 -0.199 0.000 0.964 43 V CB 1.989 33.663 31.823 -0.249 0.000 1.029 43 V HN 0.838 nan 8.190 nan 0.000 0.427 44 G N 3.597 112.238 108.800 -0.264 0.000 2.645 44 G HA2 0.583 4.544 3.960 0.001 0.000 0.292 44 G HA3 0.583 4.544 3.960 0.001 0.000 0.292 44 G C -1.962 172.822 174.900 -0.194 0.000 1.415 44 G CA -0.532 44.469 45.100 -0.165 0.000 0.785 44 G HN 0.633 nan 8.290 nan 0.000 0.483 45 Q N 0.073 119.805 119.800 -0.113 0.000 2.333 45 Q HA 0.602 4.943 4.340 0.001 0.000 0.267 45 Q C -0.729 175.242 176.000 -0.047 0.000 1.012 45 Q CA -0.426 55.322 55.803 -0.090 0.000 0.824 45 Q CB 2.119 30.817 28.738 -0.066 0.000 1.290 45 Q HN 0.598 nan 8.270 nan 0.000 0.449 46 T N -0.042 114.494 114.554 -0.031 0.000 2.950 46 T HA 0.203 4.554 4.350 0.001 0.000 0.288 46 T C 0.566 175.261 174.700 -0.008 0.000 1.035 46 T CA -0.554 61.541 62.100 -0.008 0.000 1.028 46 T CB 0.770 69.649 68.868 0.019 0.000 1.109 46 T HN 0.561 nan 8.240 nan 0.000 0.514 47 D N 1.054 121.448 120.400 -0.009 0.000 2.263 47 D HA -0.036 4.604 4.640 0.001 0.000 0.208 47 D C 1.439 177.736 176.300 -0.005 0.000 0.971 47 D CA 0.834 54.828 54.000 -0.010 0.000 0.867 47 D CB -0.242 40.549 40.800 -0.015 0.000 0.929 47 D HN 0.303 nan 8.370 nan 0.000 0.492 48 S N -0.710 114.990 115.700 -0.000 0.000 2.634 48 S HA 0.529 5.000 4.470 0.001 0.000 0.221 48 S C 0.880 175.503 174.600 0.039 0.000 0.952 48 S CA 0.037 58.244 58.200 0.011 0.000 0.930 48 S CB 0.197 63.396 63.200 -0.003 0.000 0.780 48 S HN 0.762 nan 8.310 nan 0.000 0.498 49 G N 1.344 110.160 108.800 0.026 0.000 2.343 49 G HA2 -0.051 3.910 3.960 0.001 0.000 0.562 49 G HA3 -0.051 3.910 3.960 0.001 0.000 0.562 49 G C -0.992 173.899 174.900 -0.016 0.000 1.269 49 G CA -1.122 43.996 45.100 0.029 0.000 1.011 49 G HN 0.190 nan 8.290 nan 0.000 0.498 50 K N -0.632 119.737 120.400 -0.052 0.000 2.319 50 K HA 0.622 4.943 4.320 0.001 0.000 0.265 50 K C -0.149 176.268 176.600 -0.305 0.000 1.000 50 K CA -0.009 56.118 56.287 -0.265 0.000 0.943 50 K CB 0.659 32.943 32.500 -0.360 0.000 0.950 50 K HN 0.644 nan 8.250 nan 0.000 0.485 51 I N 2.614 122.871 120.570 -0.521 0.000 2.752 51 I HA 0.359 4.530 4.170 0.001 0.000 0.295 51 I C -1.399 174.506 176.117 -0.354 0.000 1.219 51 I CA -0.676 60.490 61.300 -0.224 0.000 1.030 51 I CB 1.000 39.012 38.000 0.021 0.000 1.259 51 I HN 0.702 nan 8.210 nan 0.000 0.423 55 R N 1.476 122.107 120.500 0.217 0.000 2.562 55 R HA 0.605 4.946 4.340 0.001 0.000 0.298 55 R C -2.395 174.109 176.300 0.341 0.000 0.961 55 R CA -0.792 55.373 56.100 0.109 0.000 0.881 55 R CB 1.696 32.037 30.300 0.068 0.000 1.159 55 R HN 0.860 nan 8.270 nan 0.000 0.450 56 Y N 4.813 125.168 120.300 0.092 0.000 2.329 56 Y HA 0.388 4.938 4.550 0.001 0.000 0.328 56 Y C 0.393 176.325 175.900 0.054 0.000 0.992 56 Y CA 0.662 58.845 58.100 0.138 0.000 1.151 56 Y CB 1.467 40.044 38.460 0.195 0.000 1.150 56 Y HN 1.014 nan 8.280 nan 0.000 0.450 57 G N 3.091 111.599 108.800 -0.487 0.000 2.591 57 G HA2 -0.378 3.583 3.960 0.001 0.000 0.298 57 G HA3 -0.378 3.583 3.960 0.001 0.000 0.298 57 G C 0.918 175.750 174.900 -0.114 0.000 1.195 57 G CA 0.711 45.617 45.100 -0.323 0.000 0.989 57 G HN 1.401 nan 8.290 nan 0.000 0.551 58 S N 0.433 116.102 115.700 -0.051 0.000 2.575 58 S HA 0.675 5.146 4.470 0.001 0.000 0.215 58 S C 0.844 175.451 174.600 0.011 0.000 0.966 58 S CA 1.186 59.380 58.200 -0.010 0.000 0.911 58 S CB 0.329 63.534 63.200 0.008 0.000 0.780 58 S HN 2.046 nan 8.310 nan 0.000 0.514 59 A N 1.033 123.864 122.820 0.019 0.000 2.311 59 A HA 0.769 5.090 4.320 0.001 0.000 0.334 59 A C -0.471 177.057 177.584 -0.093 0.000 1.139 59 A CA -0.592 51.447 52.037 0.004 0.000 0.830 59 A CB 1.045 20.075 19.000 0.050 0.000 1.234 59 A HN 0.258 nan 8.150 nan 0.000 0.483 60 E N 0.478 120.574 120.200 -0.172 0.000 2.151 60 E HA 0.544 4.895 4.350 0.001 0.000 0.275 60 E C -1.362 174.816 176.600 -0.703 0.000 0.936 60 E CA -0.179 55.974 56.400 -0.413 0.000 0.777 60 E CB 1.412 30.927 29.700 -0.309 0.000 1.108 60 E HN 0.338 nan 8.360 nan 0.000 0.401 61 V N 5.374 124.632 119.914 -1.093 0.000 2.555 61 V HA 0.502 4.623 4.120 0.001 0.000 0.302 61 V C -0.755 174.493 176.094 -1.410 0.000 1.038 61 V CA -0.674 60.921 62.300 -1.176 0.000 0.887 61 V CB 0.957 32.047 31.823 -1.223 0.000 0.991 61 V HN 0.561 nan 8.190 nan 0.000 0.434 62 F N 3.176 122.627 119.950 -0.831 0.000 2.469 62 F HA 0.728 5.256 4.527 0.000 0.000 0.332 62 F C -0.025 175.392 175.800 -0.640 0.000 1.103 62 F CA -0.887 56.546 58.000 -0.946 0.000 0.979 62 F CB 1.971 39.775 39.000 -1.993 0.000 1.137 62 F HN 0.133 nan 8.300 nan 0.000 0.463 63 V N 3.020 122.909 119.914 -0.041 0.000 2.531 63 V HA 0.450 4.571 4.120 0.001 0.000 0.301 63 V C -0.843 175.500 176.094 0.415 0.000 1.034 63 V CA -0.720 61.707 62.300 0.212 0.000 0.865 63 V CB 1.749 33.732 31.823 0.266 0.000 0.995 63 V HN 0.781 nan 8.190 nan 0.000 0.424 64 Q N 3.530 123.591 119.800 0.436 0.000 2.337 64 Q HA 0.662 5.002 4.340 0.001 0.000 0.270 64 Q C -1.938 174.296 176.000 0.389 0.000 1.043 64 Q CA -0.822 55.239 55.803 0.430 0.000 0.794 64 Q CB 2.335 31.354 28.738 0.468 0.000 1.281 64 Q HN 0.646 nan 8.270 nan 0.000 0.446 65 L N 3.819 125.267 121.223 0.376 0.000 2.324 65 L HA 0.346 4.686 4.340 0.001 0.000 0.274 65 L C 0.437 177.439 176.870 0.219 0.000 1.012 65 L CA 0.158 55.189 54.840 0.318 0.000 0.859 65 L CB 1.415 43.717 42.059 0.404 0.000 1.224 65 L HN 0.741 nan 8.230 nan 0.000 0.429 66 S N 2.325 118.143 115.700 0.196 0.000 2.603 66 S HA 0.539 5.009 4.470 0.001 0.000 0.229 66 S C 0.727 175.385 174.600 0.096 0.000 0.972 66 S CA 0.310 58.594 58.200 0.139 0.000 0.935 66 S CB -0.529 62.764 63.200 0.154 0.000 0.769 66 S HN 1.177 nan 8.310 nan 0.000 0.536 67 G N 0.660 109.523 108.800 0.105 0.000 2.341 67 G HA2 0.284 4.245 3.960 0.001 0.000 0.293 67 G HA3 0.284 4.245 3.960 0.001 0.000 0.293 67 G C -0.632 174.298 174.900 0.051 0.000 1.298 67 G CA -0.331 44.784 45.100 0.025 0.000 0.868 67 G HN 0.605 nan 8.290 nan 0.000 0.540 68 H N -0.923 118.183 119.070 0.060 0.000 2.505 68 H HA 0.440 5.001 4.556 0.009 0.000 0.260 68 H C 0.303 175.647 175.328 0.028 0.000 1.168 68 H CA 0.385 56.461 56.048 0.046 0.000 0.945 68 H CB -0.196 29.593 29.762 0.045 0.000 1.800 68 H HN 0.707 nan 8.280 nan 0.000 0.586 69 T N -2.322 112.191 114.554 -0.068 0.000 2.940 69 T HA 0.203 4.554 4.350 0.001 0.000 0.288 69 T C 0.983 175.669 174.700 -0.022 0.000 1.033 69 T CA -0.755 61.325 62.100 -0.033 0.000 1.033 69 T CB 2.693 71.521 68.868 -0.066 0.000 1.079 69 T HN 0.228 nan 8.240 nan 0.000 0.496 70 E N 0.553 120.741 120.200 -0.020 0.000 2.171 70 E HA -0.206 4.145 4.350 0.001 0.000 0.197 70 E C 1.429 177.978 176.600 -0.086 0.000 0.997 70 E CA 1.555 57.928 56.400 -0.044 0.000 0.810 70 E CB -0.073 29.607 29.700 -0.034 0.000 0.738 70 E HN 0.725 nan 8.360 nan 0.000 0.467 71 E N 0.860 121.020 120.200 -0.066 0.000 2.482 71 E HA -0.005 4.346 4.350 0.001 0.000 0.196 71 E C 0.047 176.596 176.600 -0.084 0.000 1.047 71 E CA 0.313 56.667 56.400 -0.076 0.000 0.869 71 E CB 0.092 29.784 29.700 -0.014 0.000 0.836 71 E HN 0.188 nan 8.360 nan 0.000 0.520 72 D N -0.586 119.777 120.400 -0.061 0.000 2.377 72 D HA 0.138 4.779 4.640 0.001 0.000 0.245 72 D C -0.313 175.941 176.300 -0.077 0.000 1.196 72 D CA 0.209 54.224 54.000 0.025 0.000 0.962 72 D CB 0.581 41.404 40.800 0.038 0.000 1.127 72 D HN -0.085 nan 8.370 nan 0.000 0.471 73 F N 0.140 120.118 119.950 0.048 0.000 2.522 73 F HA 0.345 4.873 4.527 0.000 0.000 0.324 73 F C -0.004 175.855 175.800 0.097 0.000 1.077 73 F CA -1.107 56.932 58.000 0.064 0.000 0.944 73 F CB 1.520 40.553 39.000 0.056 0.000 1.175 73 F HN 0.019 nan 8.300 nan 0.000 0.468 74 L N 2.584 123.972 121.223 0.275 0.000 2.319 74 L HA 0.644 4.985 4.340 0.001 0.000 0.281 74 L C -0.878 176.162 176.870 0.283 0.000 1.005 74 L CA 0.062 55.045 54.840 0.238 0.000 0.828 74 L CB 1.235 43.382 42.059 0.146 0.000 1.227 74 L HN 0.536 nan 8.230 nan 0.000 0.415 75 T N 6.471 121.219 114.554 0.322 0.000 2.812 75 T HA 0.677 5.028 4.350 0.001 0.000 0.282 75 T C -0.374 174.590 174.700 0.441 0.000 0.990 75 T CA -0.118 62.194 62.100 0.353 0.000 0.960 75 T CB 1.031 70.090 68.868 0.318 0.000 0.948 75 T HN 0.448 nan 8.240 nan 0.000 0.438 76 I N 3.560 124.351 120.570 0.369 0.000 2.436 76 I HA 0.743 4.914 4.170 0.001 0.000 0.289 76 I C -0.796 175.540 176.117 0.365 0.000 1.010 76 I CA -0.797 60.675 61.300 0.286 0.000 1.098 76 I CB 1.506 39.591 38.000 0.142 0.000 1.266 76 I HN 0.823 nan 8.210 nan 0.000 0.434 77 W N 4.427 125.788 121.300 0.101 0.000 3.042 77 W HA 0.823 5.484 4.660 0.001 0.000 0.342 77 W C -1.562 175.057 176.519 0.166 0.000 1.240 77 W CA -1.137 56.254 57.345 0.077 0.000 1.166 77 W CB 1.318 30.806 29.460 0.046 0.000 1.469 77 W HN 0.413 nan 8.180 nan 0.000 0.579 78 S N 2.872 118.731 115.700 0.265 0.000 2.652 78 S HA 0.448 4.919 4.470 0.001 0.000 0.273 78 S C -2.923 171.830 174.600 0.256 0.000 1.172 78 S CA -1.103 57.203 58.200 0.176 0.000 1.009 78 S CB 1.269 64.466 63.200 -0.006 0.000 1.094 78 S HN 0.363 nan 8.310 nan 0.000 0.471 79 P HA 0.164 nan 4.420 nan 0.000 0.271 79 P C 0.799 178.210 177.300 0.186 0.000 1.226 79 P CA -0.264 62.981 63.100 0.242 0.000 0.765 79 P CB 1.099 32.945 31.700 0.244 0.000 0.835 80 V N 1.408 121.432 119.914 0.183 0.000 3.604 80 V HA 0.408 4.529 4.120 0.001 0.000 0.277 80 V C 0.224 176.411 176.094 0.154 0.000 1.399 80 V CA 0.189 62.600 62.300 0.185 0.000 1.034 80 V CB 0.027 32.006 31.823 0.259 0.000 0.824 80 V HN 0.325 nan 8.190 nan 0.000 0.439 81 L N 2.407 123.708 121.223 0.130 0.000 2.676 81 L HA 0.655 4.996 4.340 0.001 0.000 0.262 81 L C -3.055 173.865 176.870 0.084 0.000 0.932 81 L CA -1.352 53.547 54.840 0.099 0.000 0.932 81 L CB 2.569 44.672 42.059 0.074 0.000 1.355 81 L HN -0.065 nan 8.230 nan 0.000 0.421 82 P HA 0.300 nan 4.420 nan 0.000 0.276 82 P C -1.025 176.311 177.300 0.061 0.000 1.230 82 P CA -0.131 63.009 63.100 0.067 0.000 0.776 82 P CB 1.204 32.942 31.700 0.062 0.000 0.888 83 L N 4.255 125.513 121.223 0.059 0.000 2.331 83 L HA 0.571 4.912 4.340 0.001 0.000 0.268 83 L C -1.425 175.473 176.870 0.047 0.000 1.015 83 L CA -2.208 52.668 54.840 0.060 0.000 0.807 83 L CB 1.193 43.303 42.059 0.085 0.000 1.293 83 L HN 0.318 nan 8.230 nan 0.000 0.451 84 P HA 0.283 nan 4.420 nan 0.000 0.277 84 P C -1.131 176.185 177.300 0.027 0.000 1.276 84 P CA -0.286 62.835 63.100 0.035 0.000 0.788 84 P CB 1.645 33.359 31.700 0.023 0.000 1.114 85 V N -1.314 118.603 119.914 0.004 0.000 3.078 85 V HA 0.395 4.516 4.120 0.001 0.000 0.311 85 V C 1.251 177.351 176.094 0.009 0.000 1.138 85 V CA -0.042 62.271 62.300 0.022 0.000 1.007 85 V CB 1.550 33.387 31.823 0.024 0.000 1.045 85 V HN 0.747 nan 8.190 nan 0.000 0.432 86 A N 1.827 124.670 122.820 0.037 0.000 1.883 86 A HA -0.103 4.218 4.320 0.001 0.000 0.217 86 A C 1.071 178.659 177.584 0.007 0.000 1.186 86 A CA 2.204 54.253 52.037 0.020 0.000 0.624 86 A CB -0.218 18.797 19.000 0.025 0.000 0.822 86 A HN 0.792 nan 8.150 nan 0.000 0.444 87 D N -0.750 119.677 120.400 0.045 0.000 2.514 87 D HA 0.300 4.941 4.640 0.001 0.000 0.267 87 D C 0.714 176.994 176.300 -0.033 0.000 1.165 87 D CA -0.260 53.756 54.000 0.027 0.000 0.958 87 D CB 0.155 40.997 40.800 0.070 0.000 0.992 87 D HN 0.435 nan 8.370 nan 0.000 0.506 88 E N 0.875 120.947 120.200 -0.213 0.000 2.153 88 E HA -0.170 4.181 4.350 0.001 0.000 0.194 88 E C 1.632 177.840 176.600 -0.653 0.000 0.988 88 E CA 0.463 56.508 56.400 -0.593 0.000 0.811 88 E CB 0.394 29.653 29.700 -0.734 0.000 0.746 88 E HN 0.355 nan 8.360 nan 0.000 0.466 89 L N 1.044 122.091 121.223 -0.292 0.000 2.005 89 L HA -0.109 4.231 4.340 0.001 0.000 0.207 89 L C 2.265 179.109 176.870 -0.043 0.000 1.072 89 L CA 2.017 56.773 54.840 -0.139 0.000 0.744 89 L CB -0.606 41.421 42.059 -0.055 0.000 0.895 89 L HN 0.011 nan 8.230 nan 0.000 0.433 90 A N -1.060 121.776 122.820 0.028 0.000 2.019 90 A HA -0.161 4.160 4.320 0.001 0.000 0.219 90 A C 2.170 179.882 177.584 0.214 0.000 1.164 90 A CA 1.785 53.911 52.037 0.149 0.000 0.644 90 A CB -0.821 18.299 19.000 0.201 0.000 0.805 90 A HN 0.496 nan 8.150 nan 0.000 0.449 91 L N -1.564 119.668 121.223 0.015 0.000 2.034 91 L HA -0.040 4.300 4.340 0.001 0.000 0.203 91 L C 2.268 179.075 176.870 -0.106 0.000 1.074 91 L CA 1.811 56.393 54.840 -0.430 0.000 0.748 91 L CB -0.876 40.749 42.059 -0.724 0.000 0.905 91 L HN 0.411 nan 8.230 nan 0.000 0.439 92 Y N 0.571 120.773 120.300 -0.162 0.000 2.207 92 Y HA -0.230 4.321 4.550 0.002 0.000 0.287 92 Y C 2.915 178.769 175.900 -0.077 0.000 1.156 92 Y CA 1.591 59.623 58.100 -0.113 0.000 1.182 92 Y CB -1.111 37.310 38.460 -0.064 0.000 0.979 92 Y HN 0.351 nan 8.280 nan 0.000 0.521 93 R N 0.901 121.471 120.500 0.116 0.000 2.148 93 R HA -0.130 4.211 4.340 0.001 0.000 0.227 93 R C 2.298 178.622 176.300 0.040 0.000 1.103 93 R CA 1.386 57.526 56.100 0.067 0.000 0.983 93 R CB -0.111 30.224 30.300 0.058 0.000 0.874 93 R HN 0.213 nan 8.270 nan 0.000 0.451 94 K N 0.603 121.019 120.400 0.026 0.000 2.031 94 K HA -0.064 4.256 4.320 0.001 0.000 0.205 94 K C 2.095 178.638 176.600 -0.096 0.000 1.049 94 K CA 1.123 57.411 56.287 0.002 0.000 0.939 94 K CB -0.055 32.472 32.500 0.046 0.000 0.717 94 K HN 0.209 nan 8.250 nan 0.000 0.438 95 L N 1.143 122.250 121.223 -0.194 0.000 2.042 95 L HA -0.229 4.112 4.340 0.001 0.000 0.210 95 L C 2.448 179.290 176.870 -0.046 0.000 1.076 95 L CA 1.231 55.875 54.840 -0.326 0.000 0.749 95 L CB -0.441 41.443 42.059 -0.292 0.000 0.893 95 L HN 0.236 nan 8.230 nan 0.000 0.432 96 L N -1.075 120.153 121.223 0.009 0.000 2.217 96 L HA -0.143 4.198 4.340 0.001 0.000 0.211 96 L C 2.534 179.456 176.870 0.086 0.000 1.107 96 L CA 1.058 55.935 54.840 0.062 0.000 0.783 96 L CB -0.604 41.478 42.059 0.038 0.000 0.919 96 L HN 0.261 nan 8.230 nan 0.000 0.442 97 T N -0.016 114.577 114.554 0.064 0.000 2.857 97 T HA -0.077 4.274 4.350 0.001 0.000 0.266 97 T C 1.963 176.752 174.700 0.148 0.000 1.048 97 T CA 0.905 63.060 62.100 0.092 0.000 1.139 97 T CB -0.083 68.823 68.868 0.064 0.000 0.874 97 T HN 0.176 nan 8.240 nan 0.000 0.455 98 L N 1.268 122.551 121.223 0.100 0.000 2.131 98 L HA -0.061 4.280 4.340 0.001 0.000 0.210 98 L C 2.223 179.190 176.870 0.163 0.000 1.092 98 L CA 0.764 55.671 54.840 0.112 0.000 0.759 98 L CB -0.507 41.572 42.059 0.033 0.000 0.903 98 L HN 0.166 nan 8.230 nan 0.000 0.435 99 N N -0.726 118.103 118.700 0.215 0.000 2.585 99 N HA -0.188 4.553 4.740 0.001 0.000 0.188 99 N C 0.095 175.725 175.510 0.199 0.000 1.102 99 N CA 0.531 53.706 53.050 0.209 0.000 0.920 99 N CB -0.090 38.527 38.487 0.218 0.000 0.963 99 N HN 0.387 nan 8.380 nan 0.000 0.447 100 W N 1.682 122.982 121.300 -0.000 0.000 2.360 100 W HA 0.203 4.864 4.660 0.002 0.000 0.344 100 W C 0.176 176.662 176.519 -0.055 0.000 1.025 100 W CA -0.425 56.908 57.345 -0.021 0.000 1.480 100 W CB -0.065 29.389 29.460 -0.010 0.000 1.350 100 W HN 0.016 nan 8.180 nan 0.000 0.382 101 L N 2.524 123.418 121.223 -0.548 0.000 4.252 101 L HA -0.469 3.872 4.340 0.001 0.000 0.370 101 L C 1.792 178.334 176.870 -0.546 0.000 0.743 101 L CA 2.221 56.710 54.840 -0.585 0.000 2.767 101 L CB -1.869 39.751 42.059 -0.731 0.000 0.809 101 L HN 0.294 nan 8.230 nan 0.000 0.696 102 T N -0.606 113.702 114.554 -0.410 0.000 2.778 102 T HA -0.200 4.151 4.350 0.001 0.000 0.269 102 T C 1.550 175.875 174.700 -0.624 0.000 1.050 102 T CA 2.263 64.090 62.100 -0.455 0.000 1.137 102 T CB -0.412 68.380 68.868 -0.127 0.000 0.860 102 T HN 0.795 nan 8.240 nan 0.000 0.468 103 T N -1.096 113.226 114.554 -0.386 0.000 3.107 103 T HA 0.309 4.660 4.350 0.001 0.000 0.249 103 T C 0.873 175.532 174.700 -0.068 0.000 1.096 103 T CA -0.333 61.637 62.100 -0.216 0.000 1.012 103 T CB -0.609 68.175 68.868 -0.139 0.000 0.977 103 T HN 0.388 nan 8.240 nan 0.000 0.527 104 F N 1.520 121.450 119.950 -0.034 0.000 2.192 104 F HA -0.336 4.192 4.527 0.002 0.000 0.317 104 F C 1.615 177.400 175.800 -0.023 0.000 1.454 104 F CA 1.493 59.468 58.000 -0.041 0.000 0.932 104 F CB -1.307 37.676 39.000 -0.029 0.000 4.108 104 F HN 0.116 nan 8.300 nan 0.000 0.138 105 E N 1.015 121.357 120.200 0.236 0.000 2.347 105 E HA 0.302 4.653 4.350 0.001 0.000 0.196 105 E C 0.658 177.342 176.600 0.141 0.000 1.008 105 E CA 0.770 57.251 56.400 0.135 0.000 0.852 105 E CB -0.095 29.661 29.700 0.092 0.000 0.783 105 E HN 0.561 nan 8.360 nan 0.000 0.505 106 A N 0.816 123.705 122.820 0.115 0.000 2.298 106 A HA 0.623 4.943 4.320 0.001 0.000 0.302 106 A C -0.244 177.370 177.584 0.051 0.000 1.177 106 A CA -0.526 51.532 52.037 0.034 0.000 0.912 106 A CB 0.564 19.526 19.000 -0.064 0.000 1.331 106 A HN 0.340 nan 8.150 nan 0.000 0.504 107 H N -2.797 116.177 119.070 -0.161 0.000 2.950 107 H HA 0.439 4.995 4.556 0.001 0.000 0.307 107 H C -1.975 173.181 175.328 -0.287 0.000 1.403 107 H CA -0.868 55.064 56.048 -0.194 0.000 1.145 107 H CB 0.128 29.865 29.762 -0.042 0.000 1.844 107 H HN 0.392 nan 8.280 nan 0.000 0.515 108 F N 0.783 120.750 119.950 0.028 0.000 2.375 108 F HA 0.670 5.198 4.527 0.002 0.000 0.333 108 F C 0.851 176.664 175.800 0.022 0.000 1.104 108 F CA 0.658 58.637 58.000 -0.036 0.000 1.149 108 F CB 1.572 40.538 39.000 -0.056 0.000 1.190 108 F HN 0.866 nan 8.300 nan 0.000 0.533 109 A N 2.688 125.591 122.820 0.139 0.000 2.588 109 A HA 0.845 5.165 4.320 0.001 0.000 0.290 109 A C -1.504 176.078 177.584 -0.003 0.000 1.136 109 A CA -0.696 51.376 52.037 0.058 0.000 0.681 109 A CB 1.280 20.297 19.000 0.028 0.000 1.282 109 A HN 0.623 nan 8.150 nan 0.000 0.421 110 I N 0.197 120.729 120.570 -0.063 0.000 2.436 110 I HA 0.669 4.840 4.170 0.001 0.000 0.289 110 I C 0.047 176.119 176.117 -0.075 0.000 1.010 110 I CA -0.278 60.974 61.300 -0.081 0.000 1.098 110 I CB 1.864 39.769 38.000 -0.158 0.000 1.266 110 I HN 0.958 nan 8.210 nan 0.000 0.434 111 A N 3.979 126.763 122.820 -0.061 0.000 2.594 111 A HA 0.547 4.868 4.320 0.001 0.000 0.296 111 A C -0.305 177.243 177.584 -0.061 0.000 1.061 111 A CA -0.509 51.478 52.037 -0.084 0.000 0.689 111 A CB 1.080 19.995 19.000 -0.142 0.000 1.280 111 A HN 0.819 nan 8.150 nan 0.000 0.406 112 E N 1.452 121.613 120.200 -0.065 0.000 2.360 112 E HA -0.202 4.149 4.350 0.001 0.000 0.238 112 E C -0.195 176.398 176.600 -0.012 0.000 1.186 112 E CA 0.790 57.163 56.400 -0.045 0.000 0.719 112 E CB -1.047 28.618 29.700 -0.059 0.000 1.236 112 E HN 0.703 nan 8.360 nan 0.000 0.386 113 E N -2.136 118.061 120.200 -0.004 0.000 2.971 113 E HA -0.255 4.095 4.350 0.001 0.000 0.278 113 E C -0.101 176.519 176.600 0.034 0.000 1.009 113 E CA 1.574 57.985 56.400 0.018 0.000 0.862 113 E CB -1.387 28.324 29.700 0.019 0.000 1.436 113 E HN 0.696 nan 8.360 nan 0.000 0.434 114 Q N -1.000 118.819 119.800 0.031 0.000 2.456 114 Q HA 0.606 4.947 4.340 0.001 0.000 0.284 114 Q C -0.539 175.494 176.000 0.055 0.000 1.061 114 Q CA -0.872 54.964 55.803 0.055 0.000 0.799 114 Q CB 2.522 31.302 28.738 0.070 0.000 1.445 114 Q HN -0.034 nan 8.270 nan 0.000 0.411 115 V N 2.448 122.410 119.914 0.080 0.000 2.432 115 V HA 0.220 4.341 4.120 0.001 0.000 0.275 115 V C -0.306 175.873 176.094 0.141 0.000 1.043 115 V CA -0.327 62.030 62.300 0.095 0.000 0.925 115 V CB 1.096 32.976 31.823 0.096 0.000 0.985 115 V HN 0.585 nan 8.190 nan 0.000 0.466 116 Q N 3.510 123.388 119.800 0.130 0.000 2.345 116 Q HA 0.622 4.963 4.340 0.001 0.000 0.268 116 Q C -1.086 174.956 176.000 0.071 0.000 1.054 116 Q CA -0.802 55.082 55.803 0.135 0.000 0.835 116 Q CB 2.778 31.575 28.738 0.098 0.000 1.339 116 Q HN 0.452 nan 8.270 nan 0.000 0.447 117 V N 1.692 121.619 119.914 0.022 0.000 2.394 117 V HA 0.555 4.675 4.120 0.001 0.000 0.282 117 V C -0.270 175.760 176.094 -0.106 0.000 1.031 117 V CA -0.529 61.645 62.300 -0.209 0.000 0.881 117 V CB 1.593 33.297 31.823 -0.199 0.000 0.982 117 V HN 0.569 nan 8.190 nan 0.000 0.451 118 V N 4.354 124.108 119.914 -0.266 0.000 3.087 118 V HA 0.985 5.105 4.120 0.001 0.000 0.306 118 V C -0.983 174.971 176.094 -0.233 0.000 1.187 118 V CA -0.089 62.122 62.300 -0.149 0.000 0.999 118 V CB 2.415 34.166 31.823 -0.121 0.000 1.049 118 V HN 1.151 nan 8.190 nan 0.000 0.431 119 A N 3.285 126.099 122.820 -0.011 0.000 2.427 119 A HA 0.890 5.211 4.320 0.001 0.000 0.298 119 A C -0.848 176.822 177.584 0.145 0.000 1.036 119 A CA -0.121 51.956 52.037 0.066 0.000 0.701 119 A CB 1.992 21.032 19.000 0.067 0.000 1.250 119 A HN 1.343 nan 8.150 nan 0.000 0.412 120 S N 1.126 116.939 115.700 0.188 0.000 2.547 120 S HA 0.853 5.323 4.470 0.001 0.000 0.281 120 S C -0.636 174.125 174.600 0.267 0.000 1.118 120 S CA -0.593 57.755 58.200 0.246 0.000 0.947 120 S CB 0.891 64.228 63.200 0.229 0.000 1.053 120 S HN 1.276 nan 8.310 nan 0.000 0.482 121 R N 1.048 121.707 120.500 0.266 0.000 2.692 121 R HA 0.591 4.931 4.340 0.001 0.000 0.269 121 R C -1.101 175.090 176.300 -0.181 0.000 1.030 121 R CA -0.886 55.265 56.100 0.084 0.000 0.882 121 R CB 0.572 30.895 30.300 0.039 0.000 1.250 121 R HN 0.420 nan 8.270 nan 0.000 0.465 122 T N 1.452 115.759 114.554 -0.411 0.000 2.868 122 T HA 0.230 4.581 4.350 0.001 0.000 0.292 122 T C 1.127 175.678 174.700 -0.247 0.000 1.028 122 T CA -0.472 61.284 62.100 -0.573 0.000 1.059 122 T CB 0.500 69.059 68.868 -0.515 0.000 0.991 122 T HN 0.487 nan 8.240 nan 0.000 0.531 123 L N 1.474 122.582 121.223 -0.193 0.000 2.554 123 L HA 0.223 4.564 4.340 0.001 0.000 0.226 123 L C 1.753 178.586 176.870 -0.061 0.000 1.137 123 L CA -0.212 54.580 54.840 -0.081 0.000 0.863 123 L CB -0.493 41.548 42.059 -0.031 0.000 0.985 123 L HN 0.663 nan 8.230 nan 0.000 0.451 124 G N -0.172 108.579 108.800 -0.082 0.000 2.313 124 G HA2 0.315 4.276 3.960 0.001 0.000 0.250 124 G HA3 0.315 4.276 3.960 0.001 0.000 0.250 124 G C 1.107 175.982 174.900 -0.041 0.000 1.281 124 G CA 0.348 45.415 45.100 -0.054 0.000 0.917 124 G HN 0.404 nan 8.290 nan 0.000 0.501 125 G N 1.696 110.480 108.800 -0.027 0.000 2.153 125 G HA2 -0.284 3.677 3.960 0.001 0.000 0.252 125 G HA3 -0.284 3.677 3.960 0.001 0.000 0.252 125 G C 0.489 175.376 174.900 -0.021 0.000 0.994 125 G CA 0.360 45.447 45.100 -0.022 0.000 0.698 125 G HN 0.937 nan 8.290 nan 0.000 0.521 126 I N 1.852 122.410 120.570 -0.021 0.000 2.519 126 I HA 0.570 4.741 4.170 0.001 0.000 0.287 126 I C 1.109 177.216 176.117 -0.017 0.000 1.047 126 I CA 0.429 61.717 61.300 -0.019 0.000 1.381 126 I CB 0.998 38.989 38.000 -0.016 0.000 1.417 126 I HN 0.341 nan 8.210 nan 0.000 0.540 127 T N 3.036 117.577 114.554 -0.021 0.000 2.926 127 T HA 0.580 4.930 4.350 0.001 0.000 0.289 127 T C 0.754 175.435 174.700 -0.031 0.000 1.054 127 T CA -0.219 61.867 62.100 -0.024 0.000 1.015 127 T CB 1.645 70.498 68.868 -0.025 0.000 1.167 127 T HN 0.607 nan 8.240 nan 0.000 0.526 128 A N 0.623 123.423 122.820 -0.035 0.000 1.898 128 A HA 0.219 4.539 4.320 0.001 0.000 0.216 128 A C 2.376 179.929 177.584 -0.051 0.000 1.181 128 A CA 1.780 53.790 52.037 -0.045 0.000 0.620 128 A CB -1.667 17.306 19.000 -0.046 0.000 0.819 128 A HN 1.135 nan 8.150 nan 0.000 0.442 129 G N -0.366 108.407 108.800 -0.046 0.000 2.442 129 G HA2 -0.215 3.746 3.960 0.001 0.000 0.219 129 G HA3 -0.215 3.746 3.960 0.001 0.000 0.219 129 G C 1.409 176.278 174.900 -0.053 0.000 1.141 129 G CA 1.053 46.123 45.100 -0.051 0.000 0.763 129 G HN 0.676 nan 8.290 nan 0.000 0.554 130 E N -0.080 120.094 120.200 -0.044 0.000 2.107 130 E HA 0.016 4.367 4.350 0.001 0.000 0.191 130 E C 2.476 179.053 176.600 -0.039 0.000 0.982 130 E CA 0.377 56.754 56.400 -0.039 0.000 0.809 130 E CB -0.090 29.593 29.700 -0.028 0.000 0.756 130 E HN 0.468 nan 8.360 nan 0.000 0.459 131 I N 0.767 121.312 120.570 -0.042 0.000 2.252 131 I HA -0.253 3.918 4.170 0.001 0.000 0.245 131 I C 2.638 178.715 176.117 -0.067 0.000 1.102 131 I CA 0.821 62.093 61.300 -0.047 0.000 1.385 131 I CB -0.223 37.743 38.000 -0.057 0.000 1.064 131 I HN 0.081 nan 8.210 nan 0.000 0.414 132 S N 0.766 116.419 115.700 -0.077 0.000 2.383 132 S HA -0.210 4.260 4.470 0.001 0.000 0.227 132 S C 2.268 176.814 174.600 -0.090 0.000 1.026 132 S CA 1.284 59.428 58.200 -0.093 0.000 0.981 132 S CB -0.215 62.930 63.200 -0.092 0.000 0.818 132 S HN 0.343 nan 8.310 nan 0.000 0.472 133 R N 0.296 120.748 120.500 -0.079 0.000 2.066 133 R HA 0.049 4.389 4.340 0.001 0.000 0.232 133 R C 2.328 178.584 176.300 -0.073 0.000 1.131 133 R CA 1.477 57.525 56.100 -0.086 0.000 0.955 133 R CB -0.417 29.832 30.300 -0.085 0.000 0.851 133 R HN 0.445 nan 8.270 nan 0.000 0.432 134 L N 0.492 121.688 121.223 -0.045 0.000 2.046 134 L HA -0.167 4.173 4.340 0.001 0.000 0.208 134 L C 2.458 179.319 176.870 -0.015 0.000 1.077 134 L CA 1.225 56.055 54.840 -0.017 0.000 0.747 134 L CB -0.341 41.725 42.059 0.012 0.000 0.896 134 L HN 0.275 nan 8.230 nan 0.000 0.432 135 I N -0.666 119.890 120.570 -0.024 0.000 2.315 135 I HA -0.234 3.937 4.170 0.001 0.000 0.248 135 I C 2.463 178.555 176.117 -0.042 0.000 1.117 135 I CA 1.278 62.576 61.300 -0.003 0.000 1.404 135 I CB -0.443 37.551 38.000 -0.010 0.000 1.071 135 I HN 0.236 nan 8.210 nan 0.000 0.419 136 T N 1.078 115.572 114.554 -0.099 0.000 2.737 136 T HA -0.080 4.271 4.350 0.001 0.000 0.265 136 T C 1.973 176.587 174.700 -0.144 0.000 1.038 136 T CA 1.234 63.233 62.100 -0.170 0.000 1.144 136 T CB -0.190 68.582 68.868 -0.160 0.000 0.866 136 T HN 0.215 nan 8.240 nan 0.000 0.434 137 I N 0.732 121.249 120.570 -0.088 0.000 2.179 137 I HA -0.169 4.002 4.170 0.001 0.000 0.242 137 I C 2.473 178.584 176.117 -0.009 0.000 1.088 137 I CA 1.025 62.302 61.300 -0.038 0.000 1.357 137 I CB -0.323 37.667 38.000 -0.018 0.000 1.051 137 I HN 0.086 nan 8.210 nan 0.000 0.409 138 V N 0.889 120.791 119.914 -0.021 0.000 2.343 138 V HA -0.309 3.811 4.120 0.001 0.000 0.247 138 V C 2.642 178.722 176.094 -0.024 0.000 1.051 138 V CA 2.038 64.324 62.300 -0.023 0.000 1.036 138 V CB -0.950 30.867 31.823 -0.010 0.000 0.654 138 V HN 0.506 nan 8.190 nan 0.000 0.451 139 A N 0.681 123.463 122.820 -0.063 0.000 1.877 139 A HA -0.234 4.087 4.320 0.001 0.000 0.216 139 A C 2.526 180.103 177.584 -0.013 0.000 1.186 139 A CA 2.651 54.638 52.037 -0.084 0.000 0.620 139 A CB -1.084 17.782 19.000 -0.225 0.000 0.822 139 A HN 0.636 nan 8.150 nan 0.000 0.443 140 T N -1.491 113.007 114.554 -0.094 0.000 2.777 140 T HA -0.059 4.292 4.350 0.001 0.000 0.266 140 T C 1.867 176.680 174.700 0.188 0.000 1.040 140 T CA 1.408 63.562 62.100 0.091 0.000 1.141 140 T CB -0.579 68.311 68.868 0.037 0.000 0.868 140 T HN 0.268 nan 8.240 nan 0.000 0.444 141 L N 1.043 122.368 121.223 0.170 0.000 2.017 141 L HA 0.006 4.347 4.340 0.001 0.000 0.208 141 L C 3.378 180.441 176.870 0.320 0.000 1.073 141 L CA 1.361 56.368 54.840 0.278 0.000 0.745 141 L CB -0.816 41.317 42.059 0.124 0.000 0.894 141 L HN 0.406 nan 8.230 nan 0.000 0.432 142 A N -0.123 122.810 122.820 0.189 0.000 1.902 142 A HA -0.300 4.021 4.320 0.001 0.000 0.217 142 A C 1.954 179.669 177.584 0.218 0.000 1.181 142 A CA 2.205 54.358 52.037 0.193 0.000 0.623 142 A CB -0.644 18.419 19.000 0.106 0.000 0.818 142 A HN 0.489 nan 8.150 nan 0.000 0.443 143 D N -0.626 119.911 120.400 0.228 0.000 2.183 143 D HA -0.118 4.523 4.640 0.001 0.000 0.203 143 D C 1.208 177.592 176.300 0.140 0.000 0.969 143 D CA 1.366 55.482 54.000 0.193 0.000 0.842 143 D CB -0.095 40.863 40.800 0.264 0.000 0.957 143 D HN 0.340 nan 8.370 nan 0.000 0.484 144 D N -0.953 119.534 120.400 0.145 0.000 2.123 144 D HA -0.107 4.534 4.640 0.001 0.000 0.200 144 D C 1.348 177.587 176.300 -0.102 0.000 0.976 144 D CA 0.885 54.882 54.000 -0.005 0.000 0.831 144 D CB -0.251 40.502 40.800 -0.079 0.000 0.974 144 D HN 0.408 nan 8.370 nan 0.000 0.469 145 Y N 1.111 121.518 120.300 0.178 0.000 2.510 145 Y HA -0.023 4.528 4.550 0.001 0.000 0.273 145 Y C 1.816 177.816 175.900 0.167 0.000 1.119 145 Y CA 0.377 58.596 58.100 0.198 0.000 1.286 145 Y CB 0.096 38.753 38.460 0.328 0.000 1.061 145 Y HN -0.035 nan 8.280 nan 0.000 0.542 146 D N -0.194 120.362 120.400 0.260 0.000 2.097 146 D HA -0.201 4.440 4.640 0.001 0.000 0.195 146 D C 1.267 177.653 176.300 0.145 0.000 0.989 146 D CA 1.796 55.912 54.000 0.194 0.000 0.827 146 D CB -0.501 40.391 40.800 0.153 0.000 0.966 146 D HN 0.208 nan 8.370 nan 0.000 0.456 147 D N 0.793 121.256 120.400 0.105 0.000 2.103 147 D HA -0.036 4.605 4.640 0.001 0.000 0.199 147 D C 2.222 178.572 176.300 0.083 0.000 0.978 147 D CA 1.718 55.763 54.000 0.076 0.000 0.829 147 D CB -0.417 40.409 40.800 0.044 0.000 0.981 147 D HN 0.337 nan 8.370 nan 0.000 0.464 148 A N 1.274 124.138 122.820 0.072 0.000 1.883 148 A HA -0.160 4.161 4.320 0.001 0.000 0.217 148 A C 2.429 180.112 177.584 0.165 0.000 1.186 148 A CA 1.077 53.161 52.037 0.079 0.000 0.624 148 A CB -0.910 18.102 19.000 0.019 0.000 0.822 148 A HN 0.193 nan 8.150 nan 0.000 0.444 149 L N -1.511 119.847 121.223 0.224 0.000 2.141 149 L HA -0.157 4.184 4.340 0.001 0.000 0.209 149 L C 2.892 179.949 176.870 0.311 0.000 1.094 149 L CA 1.223 56.241 54.840 0.297 0.000 0.763 149 L CB -0.411 41.761 42.059 0.188 0.000 0.908 149 L HN 0.381 nan 8.230 nan 0.000 0.437 150 R N -0.240 120.377 120.500 0.194 0.000 2.062 150 R HA -0.084 4.257 4.340 0.001 0.000 0.229 150 R C 2.421 178.797 176.300 0.127 0.000 1.128 150 R CA 1.216 57.411 56.100 0.159 0.000 0.960 150 R CB -0.354 30.012 30.300 0.108 0.000 0.855 150 R HN 0.315 nan 8.270 nan 0.000 0.432 151 A N 0.774 123.650 122.820 0.093 0.000 2.024 151 A HA -0.230 4.091 4.320 0.001 0.000 0.220 151 A C 1.873 179.457 177.584 0.000 0.000 1.164 151 A CA 1.701 53.763 52.037 0.042 0.000 0.643 151 A CB -0.301 18.718 19.000 0.030 0.000 0.806 151 A HN 0.445 nan 8.150 nan 0.000 0.451 152 E N -2.380 117.828 120.200 0.013 0.000 2.364 152 E HA 0.088 4.439 4.350 0.001 0.000 0.196 152 E C 0.011 176.305 176.600 -0.511 0.000 0.990 152 E CA 0.160 56.417 56.400 -0.239 0.000 0.886 152 E CB 0.152 29.686 29.700 -0.277 0.000 0.866 152 E HN 0.572 nan 8.360 nan 0.000 0.493 153 F N 0.292 120.248 119.950 0.009 0.000 2.791 153 F HA 0.424 4.952 4.527 0.001 0.000 0.316 153 F C 0.053 175.855 175.800 0.002 0.000 1.134 153 F CA -0.467 57.533 58.000 -0.001 0.000 1.222 153 F CB 0.760 39.757 39.000 -0.005 0.000 1.034 153 F HN -0.257 nan 8.300 nan 0.000 0.516 154 K N 0.000 120.468 120.400 0.113 0.000 2.780 154 K HA 0.000 4.321 4.320 0.001 0.000 0.191 154 K CA 0.000 56.334 56.287 0.078 0.000 0.838 154 K CB 0.000 32.554 32.500 0.089 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543