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 1xk1_1_B DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSHGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYESRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.290 177.300 -0.017 0.000 1.155 10 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 10 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 11 Q N 0.309 120.100 119.800 -0.016 0.000 1.941 11 Q HA -0.021 4.319 4.340 -0.000 0.000 0.201 11 Q C -0.011 175.975 176.000 -0.022 0.000 0.982 11 Q CA 1.740 57.533 55.803 -0.017 0.000 0.839 11 Q CB -0.285 28.444 28.738 -0.015 0.000 0.904 11 Q HN 0.498 nan 8.270 nan 0.000 0.427 12 D N 0.793 121.180 120.400 -0.023 0.000 2.443 12 D HA -0.053 4.587 4.640 -0.000 0.000 0.239 12 D C 1.159 177.436 176.300 -0.039 0.000 1.136 12 D CA 0.019 54.001 54.000 -0.029 0.000 0.879 12 D CB 0.987 41.772 40.800 -0.024 0.000 1.195 12 D HN 0.236 nan 8.370 nan 0.000 0.443 13 L N 3.457 124.649 121.223 -0.050 0.000 2.012 13 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 13 L C 2.369 179.180 176.870 -0.099 0.000 1.073 13 L CA 2.114 56.911 54.840 -0.072 0.000 0.748 13 L CB -0.895 41.118 42.059 -0.076 0.000 0.891 13 L HN 0.528 nan 8.230 nan 0.000 0.431 14 S N -1.284 114.368 115.700 -0.080 0.000 2.387 14 S HA -0.258 4.212 4.470 -0.000 0.000 0.230 14 S C 1.799 176.373 174.600 -0.045 0.000 1.035 14 S CA 1.581 59.738 58.200 -0.071 0.000 1.014 14 S CB -0.777 62.424 63.200 0.002 0.000 0.836 14 S HN 0.688 nan 8.310 nan 0.000 0.466 15 E N 1.357 121.539 120.200 -0.029 0.000 2.158 15 E HA 0.163 4.513 4.350 -0.000 0.000 0.191 15 E C 2.372 178.956 176.600 -0.026 0.000 0.982 15 E CA 0.687 57.079 56.400 -0.014 0.000 0.823 15 E CB -0.312 29.382 29.700 -0.010 0.000 0.766 15 E HN 0.717 nan 8.360 nan 0.000 0.468 16 A N 0.975 123.767 122.820 -0.045 0.000 1.969 16 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 16 A C 2.103 179.652 177.584 -0.058 0.000 1.169 16 A CA 0.844 52.853 52.037 -0.046 0.000 0.635 16 A CB -0.371 18.600 19.000 -0.049 0.000 0.810 16 A HN 0.111 nan 8.150 nan 0.000 0.445 17 L N -0.970 120.188 121.223 -0.108 0.000 2.095 17 L HA -0.111 4.229 4.340 -0.000 0.000 0.204 17 L C 2.555 179.429 176.870 0.006 0.000 1.080 17 L CA 1.603 56.360 54.840 -0.137 0.000 0.759 17 L CB -0.452 41.308 42.059 -0.498 0.000 0.914 17 L HN 0.387 nan 8.230 nan 0.000 0.439 18 K N 0.856 121.282 120.400 0.044 0.000 2.001 18 K HA -0.268 4.052 4.320 -0.000 0.000 0.214 18 K C 2.041 178.663 176.600 0.037 0.000 1.050 18 K CA 2.338 58.692 56.287 0.112 0.000 0.934 18 K CB 0.002 32.557 32.500 0.090 0.000 0.718 18 K HN 0.423 nan 8.250 nan 0.000 0.443 19 E N -0.107 120.098 120.200 0.008 0.000 2.152 19 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 19 E C 1.630 178.216 176.600 -0.024 0.000 0.983 19 E CA 1.173 57.567 56.400 -0.010 0.000 0.818 19 E CB -0.265 29.430 29.700 -0.009 0.000 0.758 19 E HN 0.326 nan 8.360 nan 0.000 0.467 20 A N 0.831 123.637 122.820 -0.022 0.000 2.067 20 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 20 A C 2.268 179.816 177.584 -0.062 0.000 1.158 20 A CA 1.679 53.697 52.037 -0.031 0.000 0.661 20 A CB -0.812 18.174 19.000 -0.023 0.000 0.801 20 A HN 0.470 nan 8.150 nan 0.000 0.452 21 T N -4.288 110.216 114.554 -0.083 0.000 3.054 21 T HA 0.228 4.578 4.350 -0.000 0.000 0.255 21 T C 1.482 176.002 174.700 -0.300 0.000 1.035 21 T CA 0.317 62.261 62.100 -0.260 0.000 0.941 21 T CB 0.128 68.826 68.868 -0.284 0.000 1.026 21 T HN 0.364 nan 8.240 nan 0.000 0.533 22 K N 1.548 121.870 120.400 -0.130 0.000 2.020 22 K HA -0.214 4.106 4.320 -0.000 0.000 0.212 22 K C 2.285 178.851 176.600 -0.057 0.000 1.050 22 K CA 1.935 58.180 56.287 -0.069 0.000 0.929 22 K CB -0.216 32.265 32.500 -0.032 0.000 0.714 22 K HN 0.605 nan 8.250 nan 0.000 0.443 23 E N 0.812 120.967 120.200 -0.075 0.000 2.055 23 E HA -0.254 4.096 4.350 -0.000 0.000 0.209 23 E C 1.835 178.391 176.600 -0.073 0.000 1.036 23 E CA 2.736 59.102 56.400 -0.058 0.000 0.849 23 E CB -0.157 29.508 29.700 -0.059 0.000 0.767 23 E HN 0.209 nan 8.360 nan 0.000 0.461 24 V N -0.948 118.867 119.914 -0.165 0.000 2.667 24 V HA -0.157 3.963 4.120 -0.000 0.000 0.252 24 V C 2.655 178.668 176.094 -0.135 0.000 1.065 24 V CA 2.069 64.275 62.300 -0.156 0.000 1.083 24 V CB -0.927 30.783 31.823 -0.188 0.000 0.692 24 V HN 0.383 nan 8.190 nan 0.000 0.468 25 H N 1.417 120.267 119.070 -0.365 0.000 2.357 25 H HA -0.127 4.429 4.556 -0.000 0.000 0.301 25 H C 2.261 177.634 175.328 0.074 0.000 1.082 25 H CA 2.283 58.297 56.048 -0.056 0.000 1.342 25 H CB -0.213 29.517 29.762 -0.054 0.000 1.389 25 H HN 0.470 nan 8.280 nan 0.000 0.511 26 T N 0.810 115.434 114.554 0.116 0.000 2.720 26 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 26 T C 2.011 176.736 174.700 0.041 0.000 1.037 26 T CA 1.593 63.745 62.100 0.087 0.000 1.144 26 T CB -0.216 68.696 68.868 0.073 0.000 0.864 26 T HN 0.437 nan 8.240 nan 0.000 0.444 27 Q N 0.072 119.895 119.800 0.039 0.000 2.119 27 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 27 Q C 2.449 178.504 176.000 0.092 0.000 0.972 27 Q CA 1.264 57.100 55.803 0.056 0.000 0.847 27 Q CB -0.188 28.579 28.738 0.048 0.000 0.903 27 Q HN 0.571 nan 8.270 nan 0.000 0.433 28 A N 1.383 124.262 122.820 0.100 0.000 1.872 28 A HA -0.212 4.108 4.320 -0.000 0.000 0.214 28 A C 1.827 179.514 177.584 0.173 0.000 1.187 28 A CA 1.487 53.634 52.037 0.183 0.000 0.614 28 A CB -0.567 18.548 19.000 0.192 0.000 0.826 28 A HN 0.647 nan 8.150 nan 0.000 0.442 29 E N -0.416 119.780 120.200 -0.006 0.000 2.106 29 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 29 E C 0.840 177.445 176.600 0.010 0.000 0.984 29 E CA 1.125 57.509 56.400 -0.027 0.000 0.806 29 E CB -0.443 29.205 29.700 -0.086 0.000 0.750 29 E HN 0.484 nan 8.360 nan 0.000 0.458 30 N N 1.289 120.008 118.700 0.031 0.000 2.449 30 N HA 0.105 4.845 4.740 -0.000 0.000 0.191 30 N C -0.097 175.442 175.510 0.048 0.000 1.161 30 N CA 0.541 53.610 53.050 0.032 0.000 0.863 30 N CB 0.385 38.893 38.487 0.036 0.000 0.980 30 N HN 0.208 nan 8.380 nan 0.000 0.458 31 A N 0.999 123.869 122.820 0.083 0.000 2.511 31 A HA -0.033 4.286 4.320 -0.000 0.000 0.242 31 A C 1.477 179.092 177.584 0.051 0.000 1.069 31 A CA -0.174 51.935 52.037 0.121 0.000 0.763 31 A CB 0.420 19.588 19.000 0.280 0.000 1.001 31 A HN 0.324 nan 8.150 nan 0.000 0.498 32 E N 1.729 121.971 120.200 0.070 0.000 2.068 32 E HA -0.277 4.073 4.350 -0.000 0.000 0.207 32 E C 1.424 178.044 176.600 0.033 0.000 1.032 32 E CA 2.102 58.532 56.400 0.051 0.000 0.839 32 E CB -0.260 29.483 29.700 0.071 0.000 0.758 32 E HN 0.837 nan 8.360 nan 0.000 0.457 33 F N 0.675 120.570 119.950 -0.090 0.000 2.147 33 F HA -0.285 4.242 4.527 -0.000 0.000 0.301 33 F C 2.084 177.771 175.800 -0.187 0.000 1.084 33 F CA 1.603 59.515 58.000 -0.146 0.000 1.268 33 F CB -0.095 38.762 39.000 -0.238 0.000 1.009 33 F HN 0.124 nan 8.300 nan 0.000 0.486 34 M N -0.306 119.062 119.600 -0.387 0.000 2.160 34 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 34 M C 2.282 178.487 176.300 -0.158 0.000 1.073 34 M CA 1.338 56.403 55.300 -0.392 0.000 1.142 34 M CB -1.153 31.258 32.600 -0.314 0.000 1.358 34 M HN 0.090 nan 8.290 nan 0.000 0.422 35 R N 0.513 120.956 120.500 -0.096 0.000 2.139 35 R HA -0.150 4.190 4.340 -0.000 0.000 0.243 35 R C 1.729 177.994 176.300 -0.058 0.000 1.145 35 R CA 1.609 57.679 56.100 -0.049 0.000 0.976 35 R CB -0.503 29.783 30.300 -0.024 0.000 0.866 35 R HN 0.603 nan 8.270 nan 0.000 0.449 36 N N -0.590 118.057 118.700 -0.088 0.000 2.333 36 N HA -0.093 4.647 4.740 -0.000 0.000 0.178 36 N C 1.270 176.703 175.510 -0.127 0.000 1.018 36 N CA 0.305 53.300 53.050 -0.093 0.000 0.882 36 N CB -0.030 38.410 38.487 -0.078 0.000 0.984 36 N HN 0.085 nan 8.380 nan 0.000 0.434 37 F N 2.075 121.807 119.950 -0.363 0.000 2.661 37 F HA 0.044 4.571 4.527 -0.000 0.000 0.298 37 F C 1.934 177.603 175.800 -0.219 0.000 1.137 37 F CA 0.862 58.640 58.000 -0.370 0.000 1.454 37 F CB 0.207 38.846 39.000 -0.602 0.000 1.103 37 F HN -0.008 nan 8.300 nan 0.000 0.577 38 Q N -0.445 119.346 119.800 -0.015 0.000 2.324 38 Q HA 0.006 4.346 4.340 -0.000 0.000 0.207 38 Q C 1.833 177.785 176.000 -0.079 0.000 0.928 38 Q CA 0.640 56.429 55.803 -0.022 0.000 0.890 38 Q CB 0.060 28.802 28.738 0.005 0.000 1.001 38 Q HN 0.317 nan 8.270 nan 0.000 0.517 39 K N -0.433 119.918 120.400 -0.082 0.000 2.365 39 K HA 0.075 4.395 4.320 -0.000 0.000 0.197 39 K C 0.841 177.377 176.600 -0.107 0.000 1.042 39 K CA 0.789 57.029 56.287 -0.078 0.000 0.987 39 K CB 0.565 33.030 32.500 -0.057 0.000 0.779 39 K HN 0.332 nan 8.250 nan 0.000 0.484 40 G N 1.349 110.056 108.800 -0.156 0.000 2.192 40 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.193 40 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.193 40 G C -0.202 174.604 174.900 -0.157 0.000 0.999 40 G CA -0.502 44.489 45.100 -0.182 0.000 0.659 40 G HN 0.228 nan 8.290 nan 0.000 0.503 41 Q N 0.599 120.322 119.800 -0.128 0.000 3.170 41 Q HA 0.584 4.923 4.340 -0.000 0.000 0.346 41 Q C 0.002 175.948 176.000 -0.090 0.000 1.333 41 Q CA 0.080 55.831 55.803 -0.086 0.000 0.958 41 Q CB 1.376 30.082 28.738 -0.053 0.000 1.600 41 Q HN 0.519 nan 8.270 nan 0.000 0.482 42 V N 0.472 120.309 119.914 -0.129 0.000 2.531 42 V HA 0.630 4.750 4.120 -0.000 0.000 0.301 42 V C -0.194 175.873 176.094 -0.044 0.000 1.034 42 V CA -0.433 61.813 62.300 -0.091 0.000 0.865 42 V CB 1.953 33.630 31.823 -0.244 0.000 0.995 42 V HN 0.604 nan 8.190 nan 0.000 0.424 43 T N 3.086 117.669 114.554 0.049 0.000 2.897 43 T HA 0.398 4.748 4.350 -0.000 0.000 0.278 43 T C 1.097 175.846 174.700 0.081 0.000 0.981 43 T CA -0.201 61.928 62.100 0.049 0.000 0.973 43 T CB 1.262 70.170 68.868 0.067 0.000 1.092 43 T HN 0.711 nan 8.240 nan 0.000 0.543 44 R N -0.010 120.529 120.500 0.066 0.000 2.096 44 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 44 R C 1.438 177.787 176.300 0.082 0.000 1.127 44 R CA 1.872 58.022 56.100 0.083 0.000 0.968 44 R CB -0.443 29.924 30.300 0.113 0.000 0.861 44 R HN 0.695 nan 8.270 nan 0.000 0.440 45 D N -0.942 119.512 120.400 0.089 0.000 2.144 45 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 45 D C 1.672 178.051 176.300 0.130 0.000 0.978 45 D CA 1.413 55.468 54.000 0.092 0.000 0.833 45 D CB -0.244 40.613 40.800 0.095 0.000 0.961 45 D HN 0.470 nan 8.370 nan 0.000 0.470 46 G N 0.309 109.225 108.800 0.193 0.000 2.402 46 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 46 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 46 G C 1.459 176.570 174.900 0.352 0.000 1.162 46 G CA 0.075 45.369 45.100 0.323 0.000 0.777 46 G HN 0.173 nan 8.290 nan 0.000 0.539 47 F N 1.581 121.597 119.950 0.110 0.000 2.102 47 F HA 0.042 4.569 4.527 -0.000 0.000 0.298 47 F C 2.699 178.414 175.800 -0.141 0.000 1.105 47 F CA 1.629 59.637 58.000 0.012 0.000 1.239 47 F CB -0.112 38.758 39.000 -0.215 0.000 0.991 47 F HN 0.019 nan 8.300 nan 0.000 0.474 48 K N 0.073 120.374 120.400 -0.165 0.000 2.063 48 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 48 K C 2.121 178.730 176.600 0.015 0.000 1.048 48 K CA 1.829 58.005 56.287 -0.185 0.000 0.928 48 K CB -0.516 31.899 32.500 -0.140 0.000 0.713 48 K HN 0.340 nan 8.250 nan 0.000 0.442 49 L N 0.556 121.810 121.223 0.052 0.000 2.083 49 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 49 L C 2.301 179.160 176.870 -0.018 0.000 1.083 49 L CA 0.756 55.629 54.840 0.055 0.000 0.752 49 L CB -0.380 41.689 42.059 0.016 0.000 0.899 49 L HN 0.004 nan 8.230 nan 0.000 0.433 50 V N -0.630 119.242 119.914 -0.069 0.000 2.261 50 V HA -0.306 3.813 4.120 -0.000 0.000 0.246 50 V C 2.557 178.527 176.094 -0.207 0.000 1.047 50 V CA 1.594 63.838 62.300 -0.094 0.000 1.015 50 V CB -0.443 31.317 31.823 -0.104 0.000 0.642 50 V HN 0.369 nan 8.190 nan 0.000 0.446 51 M N -0.033 119.351 119.600 -0.360 0.000 2.175 51 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 51 M C 2.377 178.583 176.300 -0.157 0.000 1.063 51 M CA 2.109 57.199 55.300 -0.350 0.000 1.119 51 M CB -1.512 30.837 32.600 -0.419 0.000 1.377 51 M HN 0.419 nan 8.290 nan 0.000 0.415 52 A N 0.551 123.351 122.820 -0.033 0.000 1.930 52 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 52 A C 2.449 180.080 177.584 0.079 0.000 1.175 52 A CA 2.158 54.198 52.037 0.006 0.000 0.627 52 A CB -0.815 18.217 19.000 0.054 0.000 0.815 52 A HN 0.594 nan 8.150 nan 0.000 0.443 53 S N -0.006 115.746 115.700 0.086 0.000 2.383 53 S HA -0.071 4.398 4.470 -0.000 0.000 0.227 53 S C 1.912 176.509 174.600 -0.005 0.000 1.026 53 S CA 1.334 59.606 58.200 0.120 0.000 0.981 53 S CB -0.705 62.530 63.200 0.059 0.000 0.818 53 S HN 0.422 nan 8.310 nan 0.000 0.472 54 L N -0.145 121.018 121.223 -0.100 0.000 2.046 54 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 54 L C 2.645 179.474 176.870 -0.068 0.000 1.077 54 L CA 1.929 56.676 54.840 -0.155 0.000 0.747 54 L CB -0.752 41.062 42.059 -0.409 0.000 0.896 54 L HN 0.377 nan 8.230 nan 0.000 0.432 55 Y N 0.651 120.824 120.300 -0.211 0.000 2.053 55 Y HA -0.370 4.180 4.550 -0.000 0.000 0.277 55 Y C 2.602 178.407 175.900 -0.157 0.000 1.159 55 Y CA 2.119 60.097 58.100 -0.203 0.000 1.125 55 Y CB -0.656 37.620 38.460 -0.307 0.000 0.969 55 Y HN 0.208 nan 8.280 nan 0.000 0.492 56 H N -0.389 118.555 119.070 -0.210 0.000 2.352 56 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 56 H C 2.308 177.419 175.328 -0.363 0.000 1.097 56 H CA 2.111 57.966 56.048 -0.321 0.000 1.311 56 H CB -0.259 29.446 29.762 -0.095 0.000 1.377 56 H HN 0.373 nan 8.280 nan 0.000 0.504 57 I N -0.379 120.025 120.570 -0.277 0.000 2.179 57 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 57 I C 1.596 177.376 176.117 -0.563 0.000 1.088 57 I CA 1.329 62.278 61.300 -0.586 0.000 1.357 57 I CB -0.292 37.178 38.000 -0.884 0.000 1.051 57 I HN 0.256 nan 8.210 nan 0.000 0.409 58 Y N 0.174 120.273 120.300 -0.334 0.000 2.314 58 Y HA -0.134 4.415 4.550 -0.000 0.000 0.293 58 Y C 2.483 178.253 175.900 -0.215 0.000 1.129 58 Y CA 0.901 58.861 58.100 -0.234 0.000 1.201 58 Y CB -0.563 37.813 38.460 -0.141 0.000 0.999 58 Y HN -0.103 nan 8.280 nan 0.000 0.541 59 V N -0.382 119.407 119.914 -0.209 0.000 2.261 59 V HA -0.350 3.770 4.120 -0.000 0.000 0.246 59 V C 2.483 178.487 176.094 -0.149 0.000 1.047 59 V CA 1.875 64.040 62.300 -0.225 0.000 1.015 59 V CB -1.269 30.275 31.823 -0.464 0.000 0.642 59 V HN 0.449 nan 8.190 nan 0.000 0.446 60 A N -0.256 122.423 122.820 -0.236 0.000 1.877 60 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 60 A C 2.154 179.538 177.584 -0.333 0.000 1.186 60 A CA 2.111 53.930 52.037 -0.363 0.000 0.620 60 A CB -0.633 18.040 19.000 -0.544 0.000 0.822 60 A HN 0.453 nan 8.150 nan 0.000 0.443 61 L N 0.395 121.443 121.223 -0.293 0.000 1.994 61 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 61 L C 2.101 178.942 176.870 -0.049 0.000 1.071 61 L CA 2.613 57.329 54.840 -0.207 0.000 0.745 61 L CB -0.900 40.997 42.059 -0.271 0.000 0.892 61 L HN 0.541 nan 8.230 nan 0.000 0.431 62 E N -0.756 119.476 120.200 0.053 0.000 2.268 62 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 62 E C 1.969 178.627 176.600 0.096 0.000 0.995 62 E CA 0.993 57.489 56.400 0.158 0.000 0.836 62 E CB -0.097 29.748 29.700 0.243 0.000 0.763 62 E HN 0.679 nan 8.360 nan 0.000 0.491 63 E N 0.968 121.194 120.200 0.044 0.000 2.107 63 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 63 E C 1.710 178.330 176.600 0.033 0.000 0.982 63 E CA 0.724 57.159 56.400 0.058 0.000 0.809 63 E CB 0.283 30.042 29.700 0.098 0.000 0.756 63 E HN 0.097 nan 8.360 nan 0.000 0.459 64 E N 0.544 120.736 120.200 -0.014 0.000 2.152 64 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 64 E C 2.175 178.692 176.600 -0.140 0.000 0.983 64 E CA 0.501 56.867 56.400 -0.058 0.000 0.818 64 E CB -0.082 29.557 29.700 -0.101 0.000 0.758 64 E HN 0.440 nan 8.360 nan 0.000 0.467 65 I N 1.315 121.799 120.570 -0.143 0.000 2.226 65 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 65 I C 2.231 178.303 176.117 -0.074 0.000 1.100 65 I CA 0.991 62.154 61.300 -0.229 0.000 1.374 65 I CB -0.134 37.889 38.000 0.039 0.000 1.057 65 I HN -0.009 nan 8.210 nan 0.000 0.413 66 E N 0.598 120.814 120.200 0.026 0.000 2.110 66 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 66 E C 2.160 178.728 176.600 -0.053 0.000 0.988 66 E CA 0.892 57.303 56.400 0.019 0.000 0.804 66 E CB -0.375 29.367 29.700 0.070 0.000 0.745 66 E HN 0.419 nan 8.360 nan 0.000 0.458 67 R N 0.882 121.355 120.500 -0.045 0.000 2.096 67 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 67 R C 0.578 176.836 176.300 -0.070 0.000 1.127 67 R CA 1.525 57.598 56.100 -0.046 0.000 0.968 67 R CB -0.023 30.261 30.300 -0.027 0.000 0.861 67 R HN 0.088 nan 8.270 nan 0.000 0.440 68 N N 0.176 118.815 118.700 -0.103 0.000 2.214 68 N HA 0.006 4.746 4.740 -0.000 0.000 0.214 68 N C 0.699 176.159 175.510 -0.083 0.000 1.132 68 N CA -0.157 52.840 53.050 -0.087 0.000 0.856 68 N CB 0.730 39.163 38.487 -0.091 0.000 1.020 68 N HN 0.292 nan 8.380 nan 0.000 0.509 69 K N 1.036 121.321 120.400 -0.192 0.000 2.160 69 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 69 K C 0.792 177.234 176.600 -0.262 0.000 1.047 69 K CA 1.386 57.441 56.287 -0.386 0.000 0.930 69 K CB -0.048 31.842 32.500 -1.017 0.000 0.720 69 K HN 0.246 nan 8.250 nan 0.000 0.450 70 E N 1.234 121.335 120.200 -0.164 0.000 2.479 70 E HA 0.041 4.391 4.350 -0.000 0.000 0.193 70 E C 0.028 176.604 176.600 -0.040 0.000 1.049 70 E CA -0.229 56.113 56.400 -0.097 0.000 0.870 70 E CB 0.644 30.296 29.700 -0.080 0.000 0.944 70 E HN 0.242 nan 8.360 nan 0.000 0.492 71 S N 1.070 116.763 115.700 -0.010 0.000 2.580 71 S HA 0.089 4.559 4.470 -0.000 0.000 0.274 71 S C -1.840 172.776 174.600 0.027 0.000 1.329 71 S CA -1.525 56.685 58.200 0.016 0.000 1.036 71 S CB 0.819 64.041 63.200 0.037 0.000 0.919 71 S HN -0.177 nan 8.310 nan 0.000 0.515 72 P HA -0.055 nan 4.420 nan 0.000 0.228 72 P C 1.193 178.502 177.300 0.015 0.000 1.151 72 P CA 0.635 63.737 63.100 0.003 0.000 0.770 72 P CB -0.112 31.587 31.700 -0.001 0.000 0.786 73 V N -5.878 114.067 119.914 0.052 0.000 3.129 73 V HA 0.076 4.196 4.120 -0.000 0.000 0.259 73 V C 1.469 177.652 176.094 0.148 0.000 1.116 73 V CA 1.261 63.610 62.300 0.082 0.000 1.127 73 V CB -0.986 30.896 31.823 0.098 0.000 0.742 73 V HN -0.001 nan 8.190 nan 0.000 0.474 74 F N -0.068 119.879 119.950 -0.004 0.000 2.815 74 F HA 0.647 5.174 4.527 -0.000 0.000 0.328 74 F C 2.224 178.020 175.800 -0.007 0.000 0.982 74 F CA 0.325 58.335 58.000 0.017 0.000 1.154 74 F CB 0.210 39.239 39.000 0.048 0.000 0.980 74 F HN 0.110 nan 8.300 nan 0.000 0.603 75 A N 1.806 124.643 122.820 0.028 0.000 1.894 75 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 75 A C -0.325 177.153 177.584 -0.176 0.000 1.237 75 A CA 2.619 54.631 52.037 -0.041 0.000 0.660 75 A CB -2.223 16.752 19.000 -0.041 0.000 0.835 75 A HN 0.347 nan 8.150 nan 0.000 0.461 76 P HA -0.134 nan 4.420 nan 0.000 0.217 76 P C 1.020 178.037 177.300 -0.471 0.000 1.148 76 P CA 1.951 64.881 63.100 -0.284 0.000 0.834 76 P CB -0.195 31.373 31.700 -0.219 0.000 0.783 77 V N -6.156 113.393 119.914 -0.609 0.000 3.177 77 V HA 0.224 4.344 4.120 -0.000 0.000 0.342 77 V C 0.068 175.848 176.094 -0.524 0.000 1.379 77 V CA -0.798 61.075 62.300 -0.712 0.000 1.191 77 V CB -1.579 29.701 31.823 -0.904 0.000 1.167 77 V HN -0.061 nan 8.190 nan 0.000 0.471 78 Y N 1.954 121.888 120.300 -0.610 0.000 2.585 78 Y HA 0.619 5.169 4.550 -0.000 0.000 0.354 78 Y C -0.631 175.049 175.900 -0.366 0.000 1.024 78 Y CA -1.858 56.128 58.100 -0.190 0.000 1.321 78 Y CB 0.388 38.826 38.460 -0.036 0.000 1.151 78 Y HN 0.293 nan 8.280 nan 0.000 0.525 79 F N 8.779 128.654 119.950 -0.125 0.000 2.584 79 F HA 0.328 4.855 4.527 0.000 0.000 0.328 79 F C -1.659 173.990 175.800 -0.250 0.000 1.407 79 F CA -2.312 55.607 58.000 -0.134 0.000 1.145 79 F CB 0.676 39.800 39.000 0.206 0.000 1.440 79 F HN 0.379 nan 8.300 nan 0.000 0.580 80 P HA -0.203 nan 4.420 nan 0.000 0.215 80 P C 1.227 178.477 177.300 -0.082 0.000 1.157 80 P CA 1.736 64.691 63.100 -0.242 0.000 0.868 80 P CB 0.548 32.008 31.700 -0.400 0.000 0.788 81 E N 0.352 120.504 120.200 -0.079 0.000 2.072 81 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 81 E C 2.039 178.700 176.600 0.102 0.000 0.985 81 E CA 1.199 57.610 56.400 0.018 0.000 0.801 81 E CB -0.483 29.218 29.700 0.001 0.000 0.750 81 E HN 0.407 nan 8.360 nan 0.000 0.452 82 E N 0.319 120.513 120.200 -0.011 0.000 2.072 82 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 82 E C 2.092 178.539 176.600 -0.255 0.000 0.985 82 E CA 0.821 57.081 56.400 -0.233 0.000 0.801 82 E CB 0.022 29.397 29.700 -0.542 0.000 0.750 82 E HN 0.181 nan 8.360 nan 0.000 0.452 83 L N 0.153 121.277 121.223 -0.165 0.000 2.500 83 L HA 0.117 4.457 4.340 -0.000 0.000 0.219 83 L C 0.658 177.555 176.870 0.044 0.000 1.057 83 L CA -0.331 54.401 54.840 -0.181 0.000 0.854 83 L CB -0.382 41.246 42.059 -0.719 0.000 1.078 83 L HN 0.281 nan 8.230 nan 0.000 0.480 84 H N 1.600 120.666 119.070 -0.007 0.000 3.209 84 H HA -0.054 4.502 4.556 -0.000 0.000 0.297 84 H C 0.157 175.502 175.328 0.027 0.000 0.936 84 H CA 0.420 56.525 56.048 0.095 0.000 1.392 84 H CB 0.506 30.310 29.762 0.070 0.000 1.349 84 H HN 0.164 nan 8.280 nan 0.000 0.568 85 R N 3.334 123.814 120.500 -0.034 0.000 2.316 85 R HA 0.012 4.352 4.340 -0.000 0.000 0.201 85 R C 2.177 178.383 176.300 -0.155 0.000 0.888 85 R CA 0.336 56.264 56.100 -0.286 0.000 1.041 85 R CB -0.111 29.828 30.300 -0.600 0.000 1.115 85 R HN 0.699 nan 8.270 nan 0.000 0.559 86 K N 1.510 121.916 120.400 0.010 0.000 2.059 86 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 86 K C 1.848 178.491 176.600 0.072 0.000 1.050 86 K CA 2.031 58.358 56.287 0.067 0.000 0.927 86 K CB -0.063 32.510 32.500 0.122 0.000 0.714 86 K HN 0.088 nan 8.250 nan 0.000 0.447 87 A N 0.750 123.610 122.820 0.067 0.000 1.902 87 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 87 A C 2.340 179.907 177.584 -0.028 0.000 1.181 87 A CA 1.846 53.916 52.037 0.055 0.000 0.623 87 A CB -0.801 18.257 19.000 0.098 0.000 0.818 87 A HN 0.539 nan 8.150 nan 0.000 0.443 88 A N -0.365 122.390 122.820 -0.108 0.000 1.933 88 A HA -0.031 4.288 4.320 -0.000 0.000 0.218 88 A C 2.151 179.689 177.584 -0.075 0.000 1.175 88 A CA 1.490 53.455 52.037 -0.121 0.000 0.628 88 A CB -0.554 18.317 19.000 -0.214 0.000 0.814 88 A HN 0.467 nan 8.150 nan 0.000 0.444 89 L N -0.925 120.260 121.223 -0.063 0.000 2.156 89 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 89 L C 2.545 179.308 176.870 -0.178 0.000 1.095 89 L CA 1.292 56.082 54.840 -0.082 0.000 0.770 89 L CB -0.438 41.591 42.059 -0.050 0.000 0.914 89 L HN 0.468 nan 8.230 nan 0.000 0.439 90 E N -0.546 119.568 120.200 -0.143 0.000 2.077 90 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 90 E C 2.288 178.615 176.600 -0.454 0.000 0.989 90 E CA 0.946 57.118 56.400 -0.379 0.000 0.800 90 E CB 0.028 29.731 29.700 0.005 0.000 0.746 90 E HN 0.432 nan 8.360 nan 0.000 0.452 91 Q N 0.786 120.468 119.800 -0.197 0.000 2.061 91 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 91 Q C 1.822 177.739 176.000 -0.137 0.000 0.984 91 Q CA 1.268 56.989 55.803 -0.137 0.000 0.846 91 Q CB -0.319 28.377 28.738 -0.070 0.000 0.902 91 Q HN 0.307 nan 8.270 nan 0.000 0.421 92 D N 0.617 120.969 120.400 -0.080 0.000 2.117 92 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 92 D C 2.134 178.531 176.300 0.163 0.000 0.987 92 D CA 0.776 54.836 54.000 0.100 0.000 0.829 92 D CB -0.232 40.696 40.800 0.214 0.000 0.961 92 D HN 0.186 nan 8.370 nan 0.000 0.460 93 L N 0.493 121.621 121.223 -0.159 0.000 2.201 93 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 93 L C 2.445 179.139 176.870 -0.294 0.000 1.105 93 L CA 0.773 55.497 54.840 -0.194 0.000 0.775 93 L CB -0.345 41.292 42.059 -0.703 0.000 0.913 93 L HN -0.024 nan 8.230 nan 0.000 0.440 94 A N -0.101 122.352 122.820 -0.612 0.000 1.972 94 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 94 A C 2.127 179.709 177.584 -0.004 0.000 1.169 94 A CA 1.438 53.306 52.037 -0.281 0.000 0.635 94 A CB -0.641 18.265 19.000 -0.157 0.000 0.810 94 A HN 0.428 nan 8.150 nan 0.000 0.446 95 F N -1.129 118.717 119.950 -0.175 0.000 2.128 95 F HA -0.057 4.470 4.527 -0.000 0.000 0.295 95 F C 1.907 177.535 175.800 -0.287 0.000 1.100 95 F CA 1.354 59.195 58.000 -0.266 0.000 1.260 95 F CB -0.446 38.289 39.000 -0.441 0.000 1.009 95 F HN 0.348 nan 8.300 nan 0.000 0.476 96 W N -1.300 119.962 121.300 -0.064 0.000 2.388 96 W HA -0.137 4.523 4.660 -0.000 0.000 0.294 96 W C 1.626 177.903 176.519 -0.404 0.000 1.212 96 W CA 1.158 58.350 57.345 -0.255 0.000 1.271 96 W CB -0.508 28.911 29.460 -0.069 0.000 1.126 96 W HN 0.038 nan 8.180 nan 0.000 0.535 97 Y N -0.707 119.683 120.300 0.149 0.000 2.430 97 Y HA 0.417 4.967 4.550 -0.000 0.000 0.248 97 Y C 1.291 177.257 175.900 0.110 0.000 1.108 97 Y CA 0.389 58.575 58.100 0.144 0.000 1.264 97 Y CB 0.321 38.913 38.460 0.221 0.000 1.172 97 Y HN -0.096 nan 8.280 nan 0.000 0.520 98 G N 0.925 109.837 108.800 0.187 0.000 2.661 98 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.685 98 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.685 98 G C -1.993 173.075 174.900 0.281 0.000 1.298 98 G CA -0.527 44.660 45.100 0.146 0.000 0.855 98 G HN -0.035 nan 8.290 nan 0.000 0.560 99 P HA -0.136 nan 4.420 nan 0.000 0.218 99 P C 1.038 178.428 177.300 0.151 0.000 1.146 99 P CA 1.311 64.538 63.100 0.212 0.000 0.813 99 P CB 0.042 31.805 31.700 0.106 0.000 0.778 100 R N -0.303 120.249 120.500 0.086 0.000 2.694 100 R HA 0.104 4.444 4.340 -0.000 0.000 0.334 100 R C 1.955 178.192 176.300 -0.104 0.000 1.143 100 R CA -0.364 55.694 56.100 -0.071 0.000 1.073 100 R CB -0.494 29.782 30.300 -0.039 0.000 1.366 100 R HN 0.383 nan 8.270 nan 0.000 0.577 101 W N 0.744 122.038 121.300 -0.010 0.000 2.321 101 W HA -0.280 4.380 4.660 -0.000 0.000 0.306 101 W C 1.158 177.567 176.519 -0.182 0.000 1.217 101 W CA 1.003 58.318 57.345 -0.050 0.000 1.257 101 W CB -0.830 28.620 29.460 -0.017 0.000 1.145 101 W HN 0.236 nan 8.180 nan 0.000 0.509 102 Q N 1.075 120.181 119.800 -1.156 0.000 2.234 102 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 102 Q C 2.021 177.756 176.000 -0.442 0.000 0.980 102 Q CA 2.325 57.515 55.803 -1.021 0.000 0.869 102 Q CB -0.129 27.788 28.738 -1.367 0.000 0.912 102 Q HN 0.480 nan 8.270 nan 0.000 0.436 103 E N -0.983 119.015 120.200 -0.336 0.000 2.299 103 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 103 E C 1.511 178.052 176.600 -0.098 0.000 0.998 103 E CA 1.019 57.314 56.400 -0.176 0.000 0.851 103 E CB 0.602 30.218 29.700 -0.139 0.000 0.795 103 E HN 0.371 nan 8.360 nan 0.000 0.492 104 V N -0.898 118.962 119.914 -0.091 0.000 3.477 104 V HA 0.246 4.366 4.120 -0.000 0.000 0.297 104 V C 0.762 176.787 176.094 -0.115 0.000 1.433 104 V CA -0.564 61.714 62.300 -0.036 0.000 1.052 104 V CB -0.685 31.172 31.823 0.057 0.000 0.895 104 V HN 0.091 nan 8.190 nan 0.000 0.438 105 I N 0.524 120.945 120.570 -0.248 0.000 2.754 105 I HA 0.477 4.647 4.170 -0.000 0.000 0.285 105 I C -1.730 174.342 176.117 -0.075 0.000 1.166 105 I CA -1.673 59.372 61.300 -0.425 0.000 1.417 105 I CB 0.127 37.879 38.000 -0.413 0.000 1.382 105 I HN 0.035 nan 8.210 nan 0.000 0.588 106 P HA 0.113 nan 4.420 nan 0.000 0.277 106 P C -1.406 176.059 177.300 0.276 0.000 1.240 106 P CA 0.027 63.205 63.100 0.129 0.000 0.798 106 P CB 0.838 32.611 31.700 0.122 0.000 0.979 107 Y N 1.667 121.966 120.300 -0.002 0.000 2.592 107 Y HA 0.200 4.750 4.550 -0.000 0.000 0.354 107 Y C 0.090 175.919 175.900 -0.120 0.000 1.063 107 Y CA -0.965 57.026 58.100 -0.181 0.000 1.205 107 Y CB -0.122 38.191 38.460 -0.244 0.000 1.106 107 Y HN 0.382 nan 8.280 nan 0.000 0.649 108 T N 1.275 115.792 114.554 -0.061 0.000 2.813 108 T HA 0.233 4.583 4.350 -0.000 0.000 0.297 108 T C -1.798 172.762 174.700 -0.233 0.000 1.036 108 T CA -1.321 60.710 62.100 -0.115 0.000 1.044 108 T CB 1.479 70.327 68.868 -0.034 0.000 0.993 108 T HN 0.245 nan 8.240 nan 0.000 0.535 109 P HA -0.092 nan 4.420 nan 0.000 0.215 109 P C 1.710 178.926 177.300 -0.140 0.000 1.157 109 P CA 1.861 64.860 63.100 -0.169 0.000 0.874 109 P CB -0.350 31.290 31.700 -0.099 0.000 0.790 110 A N -1.258 121.509 122.820 -0.088 0.000 1.933 110 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 110 A C 2.182 179.754 177.584 -0.021 0.000 1.175 110 A CA 1.883 53.889 52.037 -0.052 0.000 0.628 110 A CB -1.427 17.552 19.000 -0.034 0.000 0.814 110 A HN 0.114 nan 8.150 nan 0.000 0.444 111 M N -0.906 118.671 119.600 -0.038 0.000 2.117 111 M HA -0.232 4.248 4.480 -0.000 0.000 0.262 111 M C 2.434 178.728 176.300 -0.010 0.000 1.065 111 M CA 1.775 57.089 55.300 0.022 0.000 1.114 111 M CB -0.495 32.138 32.600 0.056 0.000 1.361 111 M HN 0.494 nan 8.290 nan 0.000 0.408 112 Q N -0.158 119.480 119.800 -0.271 0.000 2.084 112 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 112 Q C 2.133 178.089 176.000 -0.073 0.000 0.978 112 Q CA 1.222 56.839 55.803 -0.311 0.000 0.844 112 Q CB -0.217 28.188 28.738 -0.555 0.000 0.898 112 Q HN 0.500 nan 8.270 nan 0.000 0.426 113 R N -0.380 120.083 120.500 -0.062 0.000 2.081 113 R HA -0.174 4.165 4.340 -0.000 0.000 0.235 113 R C 2.167 178.491 176.300 0.040 0.000 1.131 113 R CA 1.325 57.412 56.100 -0.023 0.000 0.960 113 R CB -0.396 29.877 30.300 -0.045 0.000 0.856 113 R HN 0.275 nan 8.270 nan 0.000 0.436 114 Y N 1.439 121.689 120.300 -0.083 0.000 2.114 114 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 114 Y C 2.310 178.135 175.900 -0.124 0.000 1.143 114 Y CA 0.936 58.976 58.100 -0.100 0.000 1.135 114 Y CB -0.652 37.744 38.460 -0.106 0.000 0.980 114 Y HN -0.252 nan 8.280 nan 0.000 0.499 115 V N 1.020 121.005 119.914 0.118 0.000 2.287 115 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 115 V C 2.516 178.623 176.094 0.021 0.000 1.053 115 V CA 2.368 64.666 62.300 -0.002 0.000 1.027 115 V CB -0.763 31.131 31.823 0.118 0.000 0.646 115 V HN 0.363 nan 8.190 nan 0.000 0.447 116 K N 0.227 120.676 120.400 0.083 0.000 2.020 116 K HA -0.313 4.007 4.320 -0.000 0.000 0.212 116 K C 2.353 178.979 176.600 0.044 0.000 1.050 116 K CA 2.298 58.636 56.287 0.085 0.000 0.929 116 K CB -0.230 32.294 32.500 0.039 0.000 0.714 116 K HN 0.238 nan 8.250 nan 0.000 0.443 117 R N 1.153 121.656 120.500 0.005 0.000 2.083 117 R HA -0.054 4.286 4.340 -0.000 0.000 0.237 117 R C 2.337 178.566 176.300 -0.118 0.000 1.137 117 R CA 1.537 57.617 56.100 -0.033 0.000 0.951 117 R CB -0.859 29.421 30.300 -0.034 0.000 0.851 117 R HN 0.344 nan 8.270 nan 0.000 0.434 118 L N -0.336 120.757 121.223 -0.216 0.000 2.043 118 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 118 L C 2.508 179.233 176.870 -0.241 0.000 1.075 118 L CA 1.699 56.318 54.840 -0.368 0.000 0.752 118 L CB -0.648 41.154 42.059 -0.429 0.000 0.891 118 L HN 0.396 nan 8.230 nan 0.000 0.432 119 H N -0.397 118.620 119.070 -0.088 0.000 2.395 119 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 119 H C 2.203 177.504 175.328 -0.045 0.000 1.070 119 H CA 1.138 57.151 56.048 -0.060 0.000 1.356 119 H CB 0.029 29.768 29.762 -0.038 0.000 1.401 119 H HN 0.445 nan 8.280 nan 0.000 0.524 120 E N 0.236 120.485 120.200 0.081 0.000 2.023 120 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 120 E C 2.424 179.043 176.600 0.030 0.000 1.003 120 E CA 1.328 57.754 56.400 0.044 0.000 0.809 120 E CB 0.010 29.728 29.700 0.030 0.000 0.755 120 E HN 0.097 nan 8.360 nan 0.000 0.449 121 V N 0.819 120.740 119.914 0.013 0.000 2.255 121 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 121 V C 2.365 178.470 176.094 0.019 0.000 1.051 121 V CA 2.150 64.467 62.300 0.029 0.000 1.018 121 V CB -1.053 30.797 31.823 0.045 0.000 0.641 121 V HN 0.456 nan 8.190 nan 0.000 0.445 122 G N -0.945 107.849 108.800 -0.009 0.000 2.422 122 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 122 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 122 G C 1.779 176.682 174.900 0.006 0.000 1.146 122 G CA 0.686 45.776 45.100 -0.018 0.000 0.769 122 G HN 0.420 nan 8.290 nan 0.000 0.547 123 R N -1.041 119.475 120.500 0.027 0.000 2.055 123 R HA 0.028 4.368 4.340 -0.000 0.000 0.228 123 R C 2.668 178.976 176.300 0.014 0.000 1.143 123 R CA 1.661 57.773 56.100 0.020 0.000 0.945 123 R CB -0.495 29.818 30.300 0.022 0.000 0.841 123 R HN 0.331 nan 8.270 nan 0.000 0.429 124 T N -0.539 114.027 114.554 0.019 0.000 3.023 124 T HA 0.085 4.435 4.350 -0.000 0.000 0.249 124 T C 0.063 174.778 174.700 0.024 0.000 1.050 124 T CA 0.398 62.509 62.100 0.018 0.000 1.088 124 T CB 0.424 69.302 68.868 0.017 0.000 0.946 124 T HN 0.158 nan 8.240 nan 0.000 0.480 125 E N 1.634 121.853 120.200 0.032 0.000 4.052 125 E HA 0.190 4.540 4.350 -0.000 0.000 0.219 125 E C -2.057 174.576 176.600 0.056 0.000 1.166 125 E CA -1.480 54.946 56.400 0.043 0.000 1.338 125 E CB 1.447 31.176 29.700 0.049 0.000 1.212 125 E HN 0.328 nan 8.360 nan 0.000 0.432 126 P HA -0.267 nan 4.420 nan 0.000 0.219 126 P C 1.171 178.533 177.300 0.104 0.000 1.144 126 P CA 1.304 64.437 63.100 0.055 0.000 0.806 126 P CB 0.276 31.996 31.700 0.033 0.000 0.771 127 E N 0.532 120.789 120.200 0.094 0.000 2.338 127 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 127 E C 1.845 178.522 176.600 0.129 0.000 1.007 127 E CA 0.762 57.227 56.400 0.107 0.000 0.849 127 E CB -0.977 28.765 29.700 0.070 0.000 0.774 127 E HN 0.352 nan 8.360 nan 0.000 0.506 128 L N 0.024 121.326 121.223 0.132 0.000 2.477 128 L HA 0.046 4.386 4.340 -0.000 0.000 0.220 128 L C 2.361 179.369 176.870 0.231 0.000 1.106 128 L CA -0.126 54.805 54.840 0.153 0.000 0.851 128 L CB -0.265 41.878 42.059 0.140 0.000 0.994 128 L HN 0.070 nan 8.230 nan 0.000 0.462 129 L N 0.168 121.534 121.223 0.239 0.000 2.089 129 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 129 L C 2.468 179.605 176.870 0.445 0.000 1.079 129 L CA 1.546 56.548 54.840 0.269 0.000 0.758 129 L CB -0.510 41.575 42.059 0.045 0.000 0.891 129 L HN 0.068 nan 8.230 nan 0.000 0.433 130 V N -0.458 119.759 119.914 0.505 0.000 2.469 130 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 130 V C 2.549 178.874 176.094 0.384 0.000 1.064 130 V CA 1.865 64.464 62.300 0.498 0.000 1.066 130 V CB -0.571 31.405 31.823 0.255 0.000 0.667 130 V HN 0.590 nan 8.190 nan 0.000 0.461 131 A N -1.484 121.483 122.820 0.244 0.000 1.969 131 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 131 A C 2.064 179.719 177.584 0.118 0.000 1.169 131 A CA 1.735 53.858 52.037 0.144 0.000 0.635 131 A CB -0.758 18.237 19.000 -0.008 0.000 0.810 131 A HN 0.769 nan 8.150 nan 0.000 0.445 132 H N -0.872 118.339 119.070 0.234 0.000 2.436 132 H HA 0.125 4.681 4.556 -0.000 0.000 0.294 132 H C 2.530 177.942 175.328 0.140 0.000 1.048 132 H CA 1.143 57.279 56.048 0.147 0.000 1.353 132 H CB -0.210 29.605 29.762 0.087 0.000 1.414 132 H HN 0.533 nan 8.280 nan 0.000 0.536 133 A N 0.960 124.034 122.820 0.424 0.000 1.898 133 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 133 A C 2.260 180.111 177.584 0.444 0.000 1.181 133 A CA 1.323 53.667 52.037 0.512 0.000 0.620 133 A CB -0.931 18.644 19.000 0.959 0.000 0.819 133 A HN 0.453 nan 8.150 nan 0.000 0.442 134 Y N 1.322 121.827 120.300 0.341 0.000 2.049 134 Y HA -0.227 4.323 4.550 -0.000 0.000 0.277 134 Y C 2.582 178.548 175.900 0.109 0.000 1.143 134 Y CA 2.557 60.807 58.100 0.249 0.000 1.115 134 Y CB -1.033 37.575 38.460 0.247 0.000 0.975 134 Y HN 0.276 nan 8.280 nan 0.000 0.487 135 T N 1.594 116.096 114.554 -0.086 0.000 2.653 135 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 135 T C 1.898 176.416 174.700 -0.303 0.000 1.035 135 T CA 1.803 63.703 62.100 -0.334 0.000 1.154 135 T CB -0.173 68.542 68.868 -0.256 0.000 0.862 135 T HN 0.202 nan 8.240 nan 0.000 0.441 136 R N 0.059 120.439 120.500 -0.199 0.000 2.060 136 R HA 0.082 4.422 4.340 -0.000 0.000 0.225 136 R C 2.319 178.578 176.300 -0.069 0.000 1.155 136 R CA 1.331 57.307 56.100 -0.207 0.000 0.930 136 R CB -1.350 28.664 30.300 -0.477 0.000 0.829 136 R HN 0.440 nan 8.270 nan 0.000 0.433 137 Y N 1.030 121.372 120.300 0.070 0.000 2.097 137 Y HA -0.169 4.381 4.550 -0.000 0.000 0.282 137 Y C 2.370 178.156 175.900 -0.189 0.000 1.152 137 Y CA 0.971 59.070 58.100 -0.002 0.000 1.136 137 Y CB -0.895 37.529 38.460 -0.060 0.000 0.975 137 Y HN -0.053 nan 8.280 nan 0.000 0.498 138 L N -0.377 120.773 121.223 -0.121 0.000 2.141 138 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 138 L C 2.501 179.217 176.870 -0.258 0.000 1.094 138 L CA 1.710 56.420 54.840 -0.215 0.000 0.763 138 L CB -1.169 40.737 42.059 -0.254 0.000 0.908 138 L HN 0.278 nan 8.230 nan 0.000 0.437 139 G N -0.650 107.979 108.800 -0.285 0.000 2.484 139 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.215 139 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.215 139 G C 1.202 175.698 174.900 -0.674 0.000 1.219 139 G CA 0.934 45.791 45.100 -0.405 0.000 0.791 139 G HN 0.440 nan 8.290 nan 0.000 0.550 140 D N 0.546 120.832 120.400 -0.189 0.000 2.144 140 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 140 D C 2.107 178.404 176.300 -0.005 0.000 0.984 140 D CA 0.477 54.481 54.000 0.006 0.000 0.834 140 D CB -0.278 40.642 40.800 0.199 0.000 0.955 140 D HN 0.230 nan 8.370 nan 0.000 0.465 141 L N 0.548 121.702 121.223 -0.115 0.000 2.711 141 L HA 0.020 4.360 4.340 -0.000 0.000 0.242 141 L C 1.113 177.912 176.870 -0.118 0.000 1.153 141 L CA 0.751 55.461 54.840 -0.217 0.000 0.898 141 L CB -0.138 41.693 42.059 -0.380 0.000 1.044 141 L HN -0.206 nan 8.230 nan 0.000 0.437 142 S N -2.773 112.854 115.700 -0.123 0.000 2.679 142 S HA 0.191 4.661 4.470 -0.000 0.000 0.258 142 S C 1.003 175.783 174.600 0.301 0.000 1.068 142 S CA -0.303 57.909 58.200 0.020 0.000 1.115 142 S CB 0.121 63.312 63.200 -0.015 0.000 1.078 142 S HN 0.475 nan 8.310 nan 0.000 0.603 143 H N 1.026 120.190 119.070 0.157 0.000 2.348 143 H HA 0.371 4.927 4.556 -0.000 0.000 0.306 143 H C 2.380 177.836 175.328 0.214 0.000 1.034 143 H CA 0.772 56.936 56.048 0.194 0.000 1.395 143 H CB -1.157 28.749 29.762 0.239 0.000 1.495 143 H HN 0.302 nan 8.280 nan 0.000 0.616 144 G N 1.756 110.799 108.800 0.405 0.000 3.382 144 G HA2 -0.503 3.457 3.960 -0.000 0.000 0.368 144 G HA3 -0.503 3.457 3.960 -0.000 0.000 0.368 144 G C 1.470 176.549 174.900 0.298 0.000 1.917 144 G CA 2.718 48.055 45.100 0.395 0.000 2.149 144 G HN 0.451 nan 8.290 nan 0.000 1.021 145 Q N 0.528 120.446 119.800 0.196 0.000 1.858 145 Q HA -0.067 4.273 4.340 -0.000 0.000 0.240 145 Q C 3.051 179.099 176.000 0.079 0.000 1.014 145 Q CA 3.050 58.921 55.803 0.113 0.000 0.884 145 Q CB -1.472 27.320 28.738 0.090 0.000 0.957 145 Q HN 1.224 nan 8.270 nan 0.000 0.419 146 V N -0.642 119.329 119.914 0.095 0.000 2.280 146 V HA -0.363 3.756 4.120 -0.000 0.000 0.258 146 V C 2.004 178.138 176.094 0.066 0.000 1.081 146 V CA 2.474 64.817 62.300 0.071 0.000 1.070 146 V CB -1.234 30.645 31.823 0.092 0.000 0.666 146 V HN 0.426 nan 8.190 nan 0.000 0.450 147 L N -0.060 121.250 121.223 0.146 0.000 2.017 147 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 147 L C 2.902 179.724 176.870 -0.080 0.000 1.073 147 L CA 2.572 57.542 54.840 0.216 0.000 0.745 147 L CB -0.862 41.436 42.059 0.398 0.000 0.894 147 L HN 0.420 nan 8.230 nan 0.000 0.432 148 K N 1.344 121.546 120.400 -0.331 0.000 2.025 148 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 148 K C 2.225 178.664 176.600 -0.268 0.000 1.049 148 K CA 1.863 57.845 56.287 -0.508 0.000 0.933 148 K CB 0.085 32.327 32.500 -0.429 0.000 0.714 148 K HN 0.248 nan 8.250 nan 0.000 0.438 149 K N 0.871 121.174 120.400 -0.161 0.000 2.057 149 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 149 K C 1.927 178.426 176.600 -0.169 0.000 1.049 149 K CA 1.747 57.956 56.287 -0.131 0.000 0.931 149 K CB -0.667 31.787 32.500 -0.077 0.000 0.714 149 K HN 0.194 nan 8.250 nan 0.000 0.440 150 I N 1.454 121.913 120.570 -0.185 0.000 2.118 150 I HA -0.340 3.830 4.170 -0.000 0.000 0.241 150 I C 2.625 178.528 176.117 -0.357 0.000 1.070 150 I CA 1.452 62.599 61.300 -0.255 0.000 1.327 150 I CB -0.663 37.158 38.000 -0.298 0.000 1.034 150 I HN 0.410 nan 8.210 nan 0.000 0.405 151 A N 1.275 123.828 122.820 -0.445 0.000 1.842 151 A HA -0.318 4.002 4.320 -0.000 0.000 0.217 151 A C 2.279 179.624 177.584 -0.400 0.000 1.206 151 A CA 2.366 54.066 52.037 -0.561 0.000 0.630 151 A CB -1.201 17.329 19.000 -0.783 0.000 0.839 151 A HN 0.645 nan 8.150 nan 0.000 0.447 152 Q N -0.401 119.216 119.800 -0.305 0.000 2.173 152 Q HA -0.261 4.079 4.340 -0.000 0.000 0.208 152 Q C 1.786 177.696 176.000 -0.150 0.000 0.989 152 Q CA 1.973 57.665 55.803 -0.185 0.000 0.872 152 Q CB -0.442 28.214 28.738 -0.136 0.000 0.909 152 Q HN 0.700 nan 8.270 nan 0.000 0.420 153 K N 0.460 120.762 120.400 -0.163 0.000 2.167 153 K HA 0.085 4.405 4.320 -0.000 0.000 0.203 153 K C 2.052 178.570 176.600 -0.137 0.000 1.052 153 K CA 0.880 57.089 56.287 -0.130 0.000 0.956 153 K CB 0.041 32.468 32.500 -0.121 0.000 0.735 153 K HN 0.301 nan 8.250 nan 0.000 0.451 154 A N 0.353 123.060 122.820 -0.188 0.000 2.123 154 A HA 0.036 4.356 4.320 -0.000 0.000 0.214 154 A C 1.401 178.897 177.584 -0.147 0.000 1.152 154 A CA 0.845 52.773 52.037 -0.182 0.000 0.728 154 A CB 0.127 18.972 19.000 -0.258 0.000 0.814 154 A HN 0.091 nan 8.150 nan 0.000 0.464 155 L N -0.872 120.262 121.223 -0.147 0.000 2.857 155 L HA 0.224 4.564 4.340 -0.000 0.000 0.249 155 L C 0.360 177.205 176.870 -0.042 0.000 1.172 155 L CA 0.546 55.335 54.840 -0.086 0.000 0.980 155 L CB -0.121 41.884 42.059 -0.089 0.000 1.299 155 L HN 0.406 nan 8.230 nan 0.000 0.535 156 D N 0.249 120.615 120.400 -0.058 0.000 2.737 156 D HA -0.243 4.397 4.640 -0.000 0.000 0.233 156 D C 0.290 176.578 176.300 -0.021 0.000 1.155 156 D CA 0.265 54.242 54.000 -0.039 0.000 0.667 156 D CB -0.414 40.370 40.800 -0.027 0.000 1.060 156 D HN -0.053 nan 8.370 nan 0.000 0.427 157 L N 0.235 121.444 121.223 -0.022 0.000 2.678 157 L HA 0.068 4.408 4.340 -0.000 0.000 0.285 157 L C -0.970 175.894 176.870 -0.011 0.000 1.233 157 L CA 0.175 55.018 54.840 0.006 0.000 0.920 157 L CB -0.370 41.684 42.059 -0.009 0.000 1.176 157 L HN 0.276 nan 8.230 nan 0.000 0.495 158 P HA 0.118 nan 4.420 nan 0.000 0.276 158 P C -0.504 176.773 177.300 -0.039 0.000 1.261 158 P CA -0.581 62.514 63.100 -0.009 0.000 0.800 158 P CB 0.601 32.310 31.700 0.014 0.000 1.066 159 S N 0.415 116.090 115.700 -0.041 0.000 4.183 159 S HA 0.085 4.555 4.470 -0.000 0.000 0.195 159 S C 1.355 175.909 174.600 -0.076 0.000 1.421 159 S CA -0.231 57.933 58.200 -0.060 0.000 0.920 159 S CB -0.972 62.201 63.200 -0.044 0.000 1.525 159 S HN 0.342 nan 8.310 nan 0.000 0.447 160 S N 1.445 117.068 115.700 -0.128 0.000 2.414 160 S HA 0.156 4.626 4.470 -0.000 0.000 0.227 160 S C 1.923 176.398 174.600 -0.208 0.000 1.022 160 S CA 0.525 58.623 58.200 -0.170 0.000 0.958 160 S CB -0.256 62.728 63.200 -0.360 0.000 0.797 160 S HN 0.919 nan 8.310 nan 0.000 0.493 161 G N 1.252 109.917 108.800 -0.226 0.000 2.159 161 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.256 161 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.256 161 G C -0.239 174.515 174.900 -0.244 0.000 0.977 161 G CA 0.373 45.365 45.100 -0.180 0.000 0.652 161 G HN 0.539 nan 8.290 nan 0.000 0.531 162 E N -2.276 117.652 120.200 -0.453 0.000 2.433 162 E HA 0.553 4.903 4.350 -0.000 0.000 0.278 162 E C 0.785 176.843 176.600 -0.902 0.000 0.976 162 E CA -0.554 55.522 56.400 -0.540 0.000 0.793 162 E CB 1.481 30.894 29.700 -0.479 0.000 1.311 162 E HN 1.275 nan 8.360 nan 0.000 0.460 163 G N 0.292 108.792 108.800 -0.499 0.000 2.238 163 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 163 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 163 G C 0.408 175.546 174.900 0.396 0.000 0.996 163 G CA 0.100 45.069 45.100 -0.219 0.000 0.632 163 G HN 0.353 nan 8.290 nan 0.000 0.503 164 L N 0.526 121.892 121.223 0.238 0.000 3.267 164 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 164 L C 2.346 179.416 176.870 0.333 0.000 1.260 164 L CA 0.460 55.591 54.840 0.485 0.000 1.034 164 L CB 0.462 42.743 42.059 0.370 0.000 1.413 164 L HN 0.258 nan 8.230 nan 0.000 0.594 165 A N 0.632 123.534 122.820 0.137 0.000 1.940 165 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 165 A C 1.986 179.511 177.584 -0.099 0.000 1.176 165 A CA 1.515 53.552 52.037 -0.000 0.000 0.631 165 A CB -0.544 18.427 19.000 -0.050 0.000 0.814 165 A HN 0.496 nan 8.150 nan 0.000 0.446 166 F N -0.016 119.775 119.950 -0.266 0.000 2.192 166 F HA -0.182 4.345 4.527 -0.000 0.000 0.301 166 F C 1.287 176.647 175.800 -0.733 0.000 1.079 166 F CA 1.379 59.033 58.000 -0.577 0.000 1.303 166 F CB -0.356 38.230 39.000 -0.691 0.000 1.024 166 F HN 0.201 nan 8.300 nan 0.000 0.494 167 F N 0.023 119.809 119.950 -0.273 0.000 2.804 167 F HA 0.162 4.689 4.527 -0.000 0.000 0.303 167 F C 0.559 176.192 175.800 -0.279 0.000 1.154 167 F CA 0.359 58.187 58.000 -0.286 0.000 1.401 167 F CB -0.611 38.411 39.000 0.037 0.000 1.106 167 F HN -0.290 nan 8.300 nan 0.000 0.568 168 T N 0.223 114.601 114.554 -0.292 0.000 2.840 168 T HA 0.368 4.718 4.350 -0.000 0.000 0.287 168 T C -0.866 173.611 174.700 -0.372 0.000 0.991 168 T CA -0.349 61.640 62.100 -0.186 0.000 0.964 168 T CB 0.669 69.490 68.868 -0.079 0.000 0.954 168 T HN -0.226 nan 8.240 nan 0.000 0.438 169 F N 5.448 125.277 119.950 -0.201 0.000 2.303 169 F HA 0.302 4.829 4.527 -0.000 0.000 0.368 169 F C -1.063 174.629 175.800 -0.180 0.000 1.105 169 F CA -2.294 55.560 58.000 -0.243 0.000 1.153 169 F CB 1.264 40.087 39.000 -0.294 0.000 1.362 169 F HN 0.396 nan 8.300 nan 0.000 0.511 170 P HA -0.135 nan 4.420 nan 0.000 0.225 170 P C -0.000 177.288 177.300 -0.020 0.000 1.148 170 P CA 1.289 64.371 63.100 -0.030 0.000 0.779 170 P CB 0.216 31.887 31.700 -0.049 0.000 0.780 171 N N -0.465 118.220 118.700 -0.025 0.000 2.279 171 N HA 0.247 4.987 4.740 -0.000 0.000 0.226 171 N C -0.034 175.414 175.510 -0.104 0.000 1.126 171 N CA -0.171 52.853 53.050 -0.042 0.000 0.846 171 N CB 0.245 38.720 38.487 -0.020 0.000 1.050 171 N HN 0.162 nan 8.380 nan 0.000 0.502 172 I N 0.581 121.086 120.570 -0.109 0.000 2.468 172 I HA 0.282 4.452 4.170 -0.000 0.000 0.284 172 I C 0.716 176.786 176.117 -0.079 0.000 1.038 172 I CA -0.451 60.746 61.300 -0.170 0.000 1.083 172 I CB 1.759 39.544 38.000 -0.360 0.000 1.223 172 I HN 0.008 nan 8.210 nan 0.000 0.443 173 A N 4.064 126.855 122.820 -0.048 0.000 1.873 173 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 173 A C 1.197 178.771 177.584 -0.018 0.000 1.186 173 A CA 1.225 53.249 52.037 -0.022 0.000 0.616 173 A CB 0.040 19.034 19.000 -0.010 0.000 0.823 173 A HN 0.559 nan 8.150 nan 0.000 0.442 174 S N -1.901 113.789 115.700 -0.017 0.000 2.659 174 S HA 0.571 5.041 4.470 -0.000 0.000 0.312 174 S C 0.776 175.366 174.600 -0.015 0.000 1.114 174 S CA -0.019 58.176 58.200 -0.009 0.000 1.063 174 S CB 1.322 64.523 63.200 0.002 0.000 0.996 174 S HN 0.791 nan 8.310 nan 0.000 0.478 175 A N 4.087 126.886 122.820 -0.034 0.000 1.865 175 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 175 A C 2.296 179.873 177.584 -0.011 0.000 1.191 175 A CA 2.622 54.623 52.037 -0.061 0.000 0.623 175 A CB -1.740 17.225 19.000 -0.059 0.000 0.826 175 A HN 0.881 nan 8.150 nan 0.000 0.444 176 T N -1.128 113.425 114.554 -0.002 0.000 2.759 176 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 176 T C 1.990 176.691 174.700 0.001 0.000 1.042 176 T CA 2.204 64.306 62.100 0.003 0.000 1.140 176 T CB -0.302 68.571 68.868 0.008 0.000 0.864 176 T HN 0.553 nan 8.240 nan 0.000 0.455 177 K N -0.950 119.454 120.400 0.008 0.000 2.026 177 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 177 K C 2.033 178.628 176.600 -0.008 0.000 1.048 177 K CA 1.626 57.915 56.287 0.002 0.000 0.929 177 K CB -0.399 32.108 32.500 0.012 0.000 0.713 177 K HN 0.440 nan 8.250 nan 0.000 0.439 178 F N 1.972 121.839 119.950 -0.138 0.000 2.186 178 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 178 F C 1.773 177.482 175.800 -0.152 0.000 1.090 178 F CA 1.416 59.297 58.000 -0.198 0.000 1.307 178 F CB 0.094 38.922 39.000 -0.287 0.000 1.019 178 F HN -0.071 nan 8.300 nan 0.000 0.489 179 K N -0.074 120.285 120.400 -0.068 0.000 2.103 179 K HA -0.274 4.046 4.320 -0.000 0.000 0.207 179 K C 2.125 178.668 176.600 -0.095 0.000 1.048 179 K CA 1.761 57.999 56.287 -0.082 0.000 0.930 179 K CB -0.501 31.989 32.500 -0.016 0.000 0.716 179 K HN 0.455 nan 8.250 nan 0.000 0.444 180 Q N 0.920 120.665 119.800 -0.093 0.000 2.119 180 Q HA -0.156 4.184 4.340 -0.000 0.000 0.201 180 Q C 2.177 178.105 176.000 -0.120 0.000 0.972 180 Q CA 0.934 56.694 55.803 -0.073 0.000 0.847 180 Q CB 0.025 28.732 28.738 -0.051 0.000 0.903 180 Q HN 0.187 nan 8.270 nan 0.000 0.433 181 L N -0.245 120.841 121.223 -0.228 0.000 2.027 181 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 181 L C 2.048 178.749 176.870 -0.282 0.000 1.074 181 L CA 1.810 56.487 54.840 -0.271 0.000 0.745 181 L CB -0.937 40.884 42.059 -0.396 0.000 0.898 181 L HN 0.286 nan 8.230 nan 0.000 0.433 182 Y N 0.703 120.643 120.300 -0.601 0.000 2.181 182 Y HA -0.249 4.301 4.550 -0.000 0.000 0.288 182 Y C 2.465 178.289 175.900 -0.127 0.000 1.146 182 Y CA 2.213 60.083 58.100 -0.384 0.000 1.164 182 Y CB -0.047 38.132 38.460 -0.468 0.000 0.982 182 Y HN 0.381 nan 8.280 nan 0.000 0.515 183 E N -0.844 119.393 120.200 0.062 0.000 2.085 183 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 183 E C 2.323 178.901 176.600 -0.036 0.000 0.994 183 E CA 1.454 57.884 56.400 0.050 0.000 0.801 183 E CB -0.216 29.513 29.700 0.049 0.000 0.743 183 E HN 0.375 nan 8.360 nan 0.000 0.453 184 S N 0.518 116.181 115.700 -0.062 0.000 2.359 184 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 184 S C 1.832 176.380 174.600 -0.088 0.000 1.035 184 S CA 0.846 59.007 58.200 -0.065 0.000 1.018 184 S CB -0.089 63.075 63.200 -0.060 0.000 0.876 184 S HN 0.177 nan 8.310 nan 0.000 0.448 185 R N 0.897 121.324 120.500 -0.122 0.000 2.096 185 R HA 0.083 4.423 4.340 -0.000 0.000 0.235 185 R C 2.246 178.425 176.300 -0.202 0.000 1.127 185 R CA 1.020 57.022 56.100 -0.162 0.000 0.968 185 R CB -0.798 29.388 30.300 -0.191 0.000 0.861 185 R HN 0.481 nan 8.270 nan 0.000 0.440 186 M N 0.821 120.290 119.600 -0.219 0.000 2.067 186 M HA -0.151 4.329 4.480 -0.000 0.000 0.260 186 M C 1.465 177.700 176.300 -0.110 0.000 1.069 186 M CA 1.514 56.711 55.300 -0.172 0.000 1.117 186 M CB -0.438 32.099 32.600 -0.104 0.000 1.334 186 M HN 0.053 nan 8.290 nan 0.000 0.407 187 N N 0.363 119.012 118.700 -0.085 0.000 2.519 187 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 187 N C 1.660 177.134 175.510 -0.060 0.000 1.062 187 N CA 1.584 54.596 53.050 -0.063 0.000 0.910 187 N CB -0.358 38.100 38.487 -0.049 0.000 0.958 187 N HN 0.423 nan 8.380 nan 0.000 0.445 188 S N -0.255 115.401 115.700 -0.074 0.000 2.524 188 S HA 0.127 4.597 4.470 -0.000 0.000 0.216 188 S C 0.790 175.351 174.600 -0.065 0.000 0.987 188 S CA -0.390 57.771 58.200 -0.064 0.000 0.909 188 S CB -0.086 63.072 63.200 -0.069 0.000 0.781 188 S HN 0.109 nan 8.310 nan 0.000 0.521 189 L N 2.436 123.613 121.223 -0.077 0.000 2.540 189 L HA 0.216 4.556 4.340 -0.000 0.000 0.276 189 L C 0.410 177.255 176.870 -0.041 0.000 1.212 189 L CA -0.044 54.757 54.840 -0.065 0.000 0.893 189 L CB 0.218 42.235 42.059 -0.070 0.000 1.138 189 L HN 0.243 nan 8.230 nan 0.000 0.491 190 E N 5.497 125.679 120.200 -0.031 0.000 2.180 190 E HA 0.370 4.720 4.350 -0.000 0.000 0.283 190 E C -0.671 175.922 176.600 -0.012 0.000 1.061 190 E CA -0.013 56.374 56.400 -0.021 0.000 0.861 190 E CB 0.570 30.260 29.700 -0.018 0.000 1.056 190 E HN 0.381 nan 8.360 nan 0.000 0.407 191 M N 1.514 121.108 119.600 -0.011 0.000 2.365 191 M HA 0.435 4.915 4.480 -0.000 0.000 0.287 191 M C -0.485 175.812 176.300 -0.005 0.000 1.154 191 M CA -1.000 54.298 55.300 -0.004 0.000 0.941 191 M CB 1.625 34.224 32.600 -0.002 0.000 1.704 191 M HN 0.289 nan 8.290 nan 0.000 0.479 192 T N -0.839 113.714 114.554 -0.001 0.000 2.856 192 T HA 0.338 4.688 4.350 -0.000 0.000 0.306 192 T C -2.131 172.568 174.700 -0.003 0.000 1.062 192 T CA -0.921 61.177 62.100 -0.002 0.000 1.083 192 T CB 0.119 68.987 68.868 0.001 0.000 0.984 192 T HN 0.590 nan 8.240 nan 0.000 0.542 193 P HA -0.017 nan 4.420 nan 0.000 0.219 193 P C 1.492 178.791 177.300 -0.002 0.000 1.146 193 P CA 1.203 64.300 63.100 -0.005 0.000 0.808 193 P CB -0.227 31.470 31.700 -0.005 0.000 0.779 194 A N -0.818 122.002 122.820 0.000 0.000 1.897 194 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 194 A C 2.259 179.847 177.584 0.006 0.000 1.181 194 A CA 1.450 53.489 52.037 0.003 0.000 0.620 194 A CB -1.492 17.511 19.000 0.004 0.000 0.821 194 A HN 0.024 nan 8.150 nan 0.000 0.443 195 V N 0.008 119.927 119.914 0.007 0.000 2.358 195 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 195 V C 2.608 178.708 176.094 0.010 0.000 1.047 195 V CA 2.143 64.451 62.300 0.013 0.000 1.035 195 V CB -0.791 31.041 31.823 0.014 0.000 0.658 195 V HN 0.668 nan 8.190 nan 0.000 0.452 196 R N -0.066 120.435 120.500 0.002 0.000 2.096 196 R HA -0.211 4.129 4.340 -0.000 0.000 0.235 196 R C 2.330 178.627 176.300 -0.006 0.000 1.127 196 R CA 1.732 57.829 56.100 -0.005 0.000 0.968 196 R CB -0.163 30.129 30.300 -0.013 0.000 0.861 196 R HN 0.591 nan 8.270 nan 0.000 0.440 197 Q N -0.477 119.322 119.800 -0.002 0.000 2.119 197 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 197 Q C 2.144 178.146 176.000 0.004 0.000 0.972 197 Q CA 1.444 57.246 55.803 -0.001 0.000 0.847 197 Q CB 0.058 28.796 28.738 -0.000 0.000 0.903 197 Q HN 0.327 nan 8.270 nan 0.000 0.433 198 R N -0.193 120.313 120.500 0.010 0.000 2.090 198 R HA -0.048 4.292 4.340 -0.000 0.000 0.228 198 R C 2.306 178.618 176.300 0.021 0.000 1.110 198 R CA 1.063 57.173 56.100 0.018 0.000 0.973 198 R CB -0.372 29.942 30.300 0.023 0.000 0.869 198 R HN 0.115 nan 8.270 nan 0.000 0.440 199 V N 1.916 121.842 119.914 0.019 0.000 2.287 199 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 199 V C 2.363 178.460 176.094 0.005 0.000 1.053 199 V CA 1.753 64.066 62.300 0.021 0.000 1.027 199 V CB -0.400 31.432 31.823 0.015 0.000 0.646 199 V HN 0.254 nan 8.190 nan 0.000 0.447 200 I N -0.433 120.134 120.570 -0.005 0.000 2.179 200 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 200 I C 2.667 178.791 176.117 0.011 0.000 1.088 200 I CA 1.346 62.641 61.300 -0.007 0.000 1.357 200 I CB -0.453 37.538 38.000 -0.015 0.000 1.051 200 I HN 0.312 nan 8.210 nan 0.000 0.409 201 E N 0.541 120.748 120.200 0.011 0.000 2.077 201 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 201 E C 1.976 178.588 176.600 0.020 0.000 0.989 201 E CA 1.133 57.542 56.400 0.016 0.000 0.800 201 E CB -0.241 29.467 29.700 0.014 0.000 0.746 201 E HN 0.375 nan 8.360 nan 0.000 0.452 202 E N 0.831 121.038 120.200 0.012 0.000 2.160 202 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 202 E C 1.787 178.345 176.600 -0.069 0.000 0.991 202 E CA 1.219 57.610 56.400 -0.015 0.000 0.810 202 E CB -0.225 29.471 29.700 -0.007 0.000 0.742 202 E HN 0.217 nan 8.360 nan 0.000 0.466 203 A N 0.749 123.575 122.820 0.009 0.000 1.898 203 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 203 A C 2.010 179.736 177.584 0.236 0.000 1.181 203 A CA 1.755 53.868 52.037 0.127 0.000 0.620 203 A CB -0.380 18.754 19.000 0.224 0.000 0.819 203 A HN 0.208 nan 8.150 nan 0.000 0.442 204 K N -0.791 119.702 120.400 0.154 0.000 2.057 204 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 204 K C 2.058 178.727 176.600 0.115 0.000 1.049 204 K CA 1.714 58.085 56.287 0.141 0.000 0.931 204 K CB -0.526 32.003 32.500 0.047 0.000 0.714 204 K HN 0.438 nan 8.250 nan 0.000 0.440 205 T N 1.288 115.869 114.554 0.046 0.000 2.759 205 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 205 T C 2.009 176.685 174.700 -0.040 0.000 1.042 205 T CA 1.447 63.550 62.100 0.006 0.000 1.140 205 T CB -0.263 68.614 68.868 0.015 0.000 0.864 205 T HN 0.363 nan 8.240 nan 0.000 0.455 206 A N 0.800 123.582 122.820 -0.063 0.000 1.877 206 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 206 A C 1.987 179.448 177.584 -0.206 0.000 1.186 206 A CA 1.326 53.266 52.037 -0.162 0.000 0.620 206 A CB -1.046 17.813 19.000 -0.235 0.000 0.822 206 A HN 0.451 nan 8.150 nan 0.000 0.443 207 F N 0.209 120.098 119.950 -0.103 0.000 2.095 207 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 207 F C 2.206 177.916 175.800 -0.151 0.000 1.104 207 F CA 1.664 59.609 58.000 -0.091 0.000 1.232 207 F CB -0.482 38.510 39.000 -0.014 0.000 0.987 207 F HN 0.099 nan 8.300 nan 0.000 0.475 208 L N -0.513 120.745 121.223 0.059 0.000 2.043 208 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 208 L C 2.395 179.178 176.870 -0.145 0.000 1.075 208 L CA 1.271 56.093 54.840 -0.029 0.000 0.752 208 L CB -0.903 41.144 42.059 -0.020 0.000 0.891 208 L HN 0.197 nan 8.230 nan 0.000 0.432 209 L N -0.452 120.609 121.223 -0.270 0.000 2.083 209 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 209 L C 2.445 179.055 176.870 -0.432 0.000 1.083 209 L CA 1.041 55.621 54.840 -0.433 0.000 0.752 209 L CB -0.579 40.985 42.059 -0.826 0.000 0.899 209 L HN 0.384 nan 8.230 nan 0.000 0.433 210 N N 0.144 118.579 118.700 -0.442 0.000 2.171 210 N HA -0.103 4.636 4.740 -0.000 0.000 0.184 210 N C 1.957 177.103 175.510 -0.606 0.000 1.021 210 N CA 1.274 54.037 53.050 -0.478 0.000 0.854 210 N CB -0.005 38.193 38.487 -0.482 0.000 0.994 210 N HN 0.310 nan 8.380 nan 0.000 0.426 211 I N 2.200 122.572 120.570 -0.329 0.000 2.099 211 I HA -0.324 3.846 4.170 -0.000 0.000 0.239 211 I C 2.582 178.669 176.117 -0.050 0.000 1.066 211 I CA 1.285 62.506 61.300 -0.132 0.000 1.324 211 I CB -0.385 37.611 38.000 -0.006 0.000 1.037 211 I HN 0.244 nan 8.210 nan 0.000 0.401 212 Q N 0.590 120.346 119.800 -0.074 0.000 2.291 212 Q HA -0.212 4.128 4.340 -0.000 0.000 0.205 212 Q C 2.195 178.175 176.000 -0.033 0.000 0.970 212 Q CA 1.245 57.026 55.803 -0.037 0.000 0.876 212 Q CB -0.515 28.192 28.738 -0.052 0.000 0.935 212 Q HN 0.453 nan 8.270 nan 0.000 0.455 213 L N 0.245 121.419 121.223 -0.082 0.000 2.093 213 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 213 L C 1.932 178.838 176.870 0.059 0.000 1.085 213 L CA 1.527 56.343 54.840 -0.040 0.000 0.755 213 L CB -0.546 41.477 42.059 -0.061 0.000 0.904 213 L HN 0.017 nan 8.230 nan 0.000 0.435 214 F N 0.871 120.785 119.950 -0.060 0.000 2.102 214 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 214 F C 2.526 178.278 175.800 -0.080 0.000 1.105 214 F CA 1.458 59.415 58.000 -0.073 0.000 1.239 214 F CB -1.064 37.975 39.000 0.066 0.000 0.991 214 F HN 0.280 nan 8.300 nan 0.000 0.474 215 E N -0.326 119.975 120.200 0.169 0.000 2.204 215 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 215 E C 2.061 178.667 176.600 0.010 0.000 0.989 215 E CA 1.052 57.499 56.400 0.079 0.000 0.824 215 E CB -0.231 29.505 29.700 0.061 0.000 0.756 215 E HN 0.501 nan 8.360 nan 0.000 0.477 216 E N 1.018 121.212 120.200 -0.009 0.000 2.072 216 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 216 E C 2.141 178.692 176.600 -0.082 0.000 0.982 216 E CA 0.459 56.835 56.400 -0.041 0.000 0.803 216 E CB 0.088 29.768 29.700 -0.034 0.000 0.755 216 E HN 0.205 nan 8.360 nan 0.000 0.453 217 L N 0.726 121.863 121.223 -0.143 0.000 2.017 217 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 217 L C 2.849 179.577 176.870 -0.236 0.000 1.073 217 L CA 1.375 56.052 54.840 -0.273 0.000 0.745 217 L CB -0.518 41.173 42.059 -0.614 0.000 0.894 217 L HN 0.221 nan 8.230 nan 0.000 0.432 218 Q N 0.197 119.887 119.800 -0.184 0.000 2.124 218 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 218 Q C 2.092 178.075 176.000 -0.028 0.000 0.977 218 Q CA 1.557 57.358 55.803 -0.003 0.000 0.850 218 Q CB -0.138 28.655 28.738 0.093 0.000 0.901 218 Q HN 0.263 nan 8.270 nan 0.000 0.429 219 E N -0.044 120.114 120.200 -0.070 0.000 2.047 219 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 219 E C 1.879 178.335 176.600 -0.240 0.000 0.987 219 E CA 1.032 57.355 56.400 -0.128 0.000 0.799 219 E CB -0.224 29.409 29.700 -0.112 0.000 0.752 219 E HN 0.489 nan 8.360 nan 0.000 0.449 220 L N 0.267 121.392 121.223 -0.164 0.000 2.291 220 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 220 L C 2.403 179.280 176.870 0.012 0.000 1.120 220 L CA 0.358 55.144 54.840 -0.089 0.000 0.799 220 L CB -0.144 41.938 42.059 0.039 0.000 0.925 220 L HN 0.094 nan 8.230 nan 0.000 0.446 221 L N -0.765 120.456 121.223 -0.002 0.000 2.418 221 L HA -0.041 4.299 4.340 -0.000 0.000 0.218 221 L C 2.012 178.916 176.870 0.057 0.000 1.125 221 L CA 1.000 55.876 54.840 0.060 0.000 0.835 221 L CB -0.308 41.809 42.059 0.096 0.000 0.953 221 L HN 0.346 nan 8.230 nan 0.000 0.454 222 T N -5.205 109.351 114.554 0.002 0.000 3.176 222 T HA 0.119 4.469 4.350 -0.000 0.000 0.263 222 T C 0.888 175.602 174.700 0.023 0.000 1.021 222 T CA -0.482 61.625 62.100 0.012 0.000 0.905 222 T CB -0.242 68.622 68.868 -0.007 0.000 1.057 222 T HN 0.061 nan 8.240 nan 0.000 0.558 223 H N 0.000 119.088 119.070 0.030 0.000 2.539 223 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 223 H CA 0.000 56.063 56.048 0.024 0.000 1.023 223 H CB 0.000 29.776 29.762 0.024 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496