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 3kxf_1_D DATA FIRST_RESID 1 DATA SEQUENCE QKVTQAQTEI SVVEDEDVTL DcVYETRDTT YYLFWYKQPP SGELVFLIRR DATA SEQUENCE NSFDEQNEIS GRYSWNFQKS TSSFNFTITA SQVVDSAVYF cALSGFYNTD DATA SEQUENCE KLIFGTGTRL QVFPNIQNPD PAVYQLRDSK SSDKSVcLFT DFDSQTNVSQ DATA SEQUENCE SKDSDVYITD KCVLDMRSMD FKSNSAVAWS NKSDFAcANA FNNSIIPEDT DATA SEQUENCE FFPS 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.990 176.000 -0.017 0.000 1.003 1 Q CA 0.000 55.788 55.803 -0.026 0.000 1.022 1 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 2 K N 1.203 121.597 120.400 -0.010 0.000 2.371 2 K HA 0.716 5.035 4.320 -0.001 0.000 0.251 2 K C -1.693 174.920 176.600 0.023 0.000 0.934 2 K CA -0.694 55.597 56.287 0.007 0.000 0.798 2 K CB 2.850 35.356 32.500 0.011 0.000 1.204 2 K HN 0.054 nan 8.250 nan 0.000 0.427 3 V N 2.517 122.449 119.914 0.030 0.000 2.482 3 V HA 0.323 4.442 4.120 -0.001 0.000 0.295 3 V C -0.786 175.343 176.094 0.059 0.000 1.026 3 V CA -0.717 61.612 62.300 0.049 0.000 0.856 3 V CB 1.915 33.745 31.823 0.010 0.000 1.001 3 V HN 0.801 nan 8.190 nan 0.000 0.424 4 T N 4.873 119.467 114.554 0.067 0.000 2.792 4 T HA 0.474 4.823 4.350 -0.001 0.000 0.280 4 T C -0.485 174.260 174.700 0.074 0.000 0.990 4 T CA -0.419 61.719 62.100 0.063 0.000 0.960 4 T CB 1.396 70.293 68.868 0.049 0.000 0.939 4 T HN 0.659 nan 8.240 nan 0.000 0.439 5 Q N 1.679 121.521 119.800 0.070 0.000 2.456 5 Q HA 0.468 4.808 4.340 -0.001 0.000 0.252 5 Q C 0.824 176.862 176.000 0.064 0.000 1.042 5 Q CA -0.579 55.270 55.803 0.076 0.000 0.766 5 Q CB 1.359 30.136 28.738 0.064 0.000 1.196 5 Q HN 0.870 nan 8.270 nan 0.000 0.504 6 A N 2.990 125.847 122.820 0.062 0.000 2.070 6 A HA -0.143 4.176 4.320 -0.001 0.000 0.220 6 A C 0.656 178.267 177.584 0.044 0.000 1.159 6 A CA 0.950 53.016 52.037 0.048 0.000 0.656 6 A CB 0.067 19.092 19.000 0.042 0.000 0.800 6 A HN 0.651 nan 8.150 nan 0.000 0.453 7 Q N -0.099 119.732 119.800 0.051 0.000 2.286 7 Q HA 0.342 4.682 4.340 -0.001 0.000 0.257 7 Q C 0.249 176.273 176.000 0.040 0.000 0.941 7 Q CA 0.287 56.117 55.803 0.044 0.000 0.912 7 Q CB 0.878 29.646 28.738 0.050 0.000 1.192 7 Q HN 0.354 nan 8.270 nan 0.000 0.410 8 T N 1.155 115.730 114.554 0.035 0.000 3.146 8 T HA 0.043 4.393 4.350 -0.001 0.000 0.235 8 T C -0.089 174.631 174.700 0.032 0.000 0.985 8 T CA 0.385 62.504 62.100 0.031 0.000 1.265 8 T CB 0.189 69.077 68.868 0.033 0.000 0.946 8 T HN 0.424 nan 8.240 nan 0.000 0.418 9 E N -0.074 120.150 120.200 0.040 0.000 2.222 9 E HA 0.663 5.013 4.350 -0.001 0.000 0.267 9 E C -1.387 175.243 176.600 0.049 0.000 0.884 9 E CA -0.302 56.127 56.400 0.049 0.000 0.764 9 E CB 1.896 31.633 29.700 0.062 0.000 1.169 9 E HN 0.238 nan 8.360 nan 0.000 0.413 10 I N 1.639 122.237 120.570 0.047 0.000 2.686 10 I HA 0.377 4.546 4.170 -0.001 0.000 0.295 10 I C -0.894 175.253 176.117 0.051 0.000 1.114 10 I CA -0.591 60.732 61.300 0.038 0.000 1.038 10 I CB 2.226 40.230 38.000 0.005 0.000 1.238 10 I HN 0.405 nan 8.210 nan 0.000 0.420 11 S N 5.023 120.770 115.700 0.078 0.000 2.473 11 S HA 0.757 5.226 4.470 -0.001 0.000 0.307 11 S C -0.739 173.920 174.600 0.098 0.000 1.094 11 S CA -0.597 57.689 58.200 0.143 0.000 1.070 11 S CB 2.002 65.357 63.200 0.258 0.000 1.019 11 S HN 0.436 nan 8.310 nan 0.000 0.480 12 V N 0.564 120.537 119.914 0.099 0.000 3.049 12 V HA 0.774 4.893 4.120 -0.001 0.000 0.309 12 V C -0.502 175.657 176.094 0.107 0.000 1.148 12 V CA -0.890 61.448 62.300 0.063 0.000 0.990 12 V CB 1.363 33.176 31.823 -0.017 0.000 1.039 12 V HN 0.506 nan 8.190 nan 0.000 0.430 13 V N 1.552 121.515 119.914 0.081 0.000 2.904 13 V HA 0.323 4.443 4.120 -0.001 0.000 0.305 13 V C 0.796 176.904 176.094 0.025 0.000 1.067 13 V CA -0.366 61.982 62.300 0.080 0.000 1.044 13 V CB 1.184 33.039 31.823 0.054 0.000 1.050 13 V HN 1.087 nan 8.190 nan 0.000 0.475 14 E N 1.994 122.203 120.200 0.016 0.000 2.739 14 E HA -0.182 4.168 4.350 -0.001 0.000 0.278 14 E C 0.508 177.096 176.600 -0.020 0.000 0.978 14 E CA 1.013 57.407 56.400 -0.010 0.000 0.978 14 E CB -0.030 29.661 29.700 -0.015 0.000 0.982 14 E HN 0.756 nan 8.360 nan 0.000 0.469 15 D N 0.302 120.685 120.400 -0.029 0.000 2.614 15 D HA -0.199 4.441 4.640 -0.001 0.000 0.182 15 D C 0.038 176.312 176.300 -0.045 0.000 1.067 15 D CA 1.795 55.774 54.000 -0.035 0.000 1.053 15 D CB -0.591 40.192 40.800 -0.028 0.000 1.117 15 D HN 0.569 nan 8.370 nan 0.000 0.438 16 E N 0.366 120.539 120.200 -0.045 0.000 2.391 16 E HA 0.192 4.542 4.350 -0.001 0.000 0.255 16 E C -0.369 176.179 176.600 -0.087 0.000 1.187 16 E CA -0.309 56.058 56.400 -0.055 0.000 0.941 16 E CB 0.566 30.242 29.700 -0.040 0.000 1.010 16 E HN 0.004 nan 8.360 nan 0.000 0.458 17 D N 0.351 120.690 120.400 -0.102 0.000 2.217 17 D HA 0.386 5.026 4.640 -0.001 0.000 0.248 17 D C -1.057 175.136 176.300 -0.178 0.000 1.008 17 D CA -0.360 53.549 54.000 -0.151 0.000 0.914 17 D CB 1.794 42.507 40.800 -0.144 0.000 1.182 17 D HN 0.100 nan 8.370 nan 0.000 0.451 18 V N -0.040 119.715 119.914 -0.266 0.000 2.841 18 V HA 0.605 4.725 4.120 -0.001 0.000 0.310 18 V C -0.203 175.648 176.094 -0.406 0.000 1.090 18 V CA -0.808 61.312 62.300 -0.299 0.000 0.930 18 V CB 2.137 33.759 31.823 -0.335 0.000 1.014 18 V HN 0.484 nan 8.190 nan 0.000 0.425 19 T N 5.051 119.411 114.554 -0.322 0.000 2.892 19 T HA 0.560 4.909 4.350 -0.001 0.000 0.311 19 T C -0.421 174.128 174.700 -0.252 0.000 1.033 19 T CA -0.282 61.612 62.100 -0.343 0.000 0.991 19 T CB 0.713 69.442 68.868 -0.231 0.000 0.981 19 T HN 0.491 nan 8.240 nan 0.000 0.457 20 L N 3.693 124.730 121.223 -0.310 0.000 2.283 20 L HA 0.387 4.727 4.340 -0.001 0.000 0.287 20 L C 0.093 177.028 176.870 0.109 0.000 1.073 20 L CA -0.878 53.915 54.840 -0.078 0.000 0.822 20 L CB 0.328 42.362 42.059 -0.042 0.000 1.186 20 L HN 0.475 nan 8.230 nan 0.000 0.436 21 D N 2.154 122.635 120.400 0.135 0.000 2.341 21 D HA 0.322 4.962 4.640 -0.001 0.000 0.245 21 D C -0.422 176.049 176.300 0.285 0.000 1.106 21 D CA -0.077 54.030 54.000 0.180 0.000 0.905 21 D CB 1.812 42.673 40.800 0.102 0.000 1.202 21 D HN 0.497 nan 8.370 nan 0.000 0.426 22 c N 2.088 120.875 118.600 0.313 0.000 2.832 22 c HA 0.562 5.131 4.570 -0.001 0.000 0.383 22 c C -1.469 172.795 174.090 0.290 0.000 1.046 22 c CA -0.365 56.142 56.329 0.298 0.000 1.242 22 c CB 0.156 42.888 42.510 0.370 0.000 1.693 22 c HN 0.346 nan 8.230 nan 0.000 0.497 23 V N 6.709 126.740 119.914 0.194 0.000 2.735 23 V HA 0.657 4.777 4.120 -0.001 0.000 0.310 23 V C -0.616 175.557 176.094 0.131 0.000 1.061 23 V CA -0.398 61.978 62.300 0.126 0.000 0.913 23 V CB 1.876 33.718 31.823 0.032 0.000 1.005 23 V HN 0.875 nan 8.190 nan 0.000 0.428 24 Y N 1.090 121.425 120.300 0.057 0.000 2.587 24 Y HA 0.857 5.407 4.550 -0.000 0.000 0.337 24 Y C -0.385 175.484 175.900 -0.051 0.000 1.065 24 Y CA -1.210 56.879 58.100 -0.019 0.000 1.126 24 Y CB 1.660 40.084 38.460 -0.060 0.000 1.279 24 Y HN 0.515 nan 8.280 nan 0.000 0.489 25 E N 1.712 121.966 120.200 0.091 0.000 2.265 25 E HA 0.428 4.778 4.350 -0.001 0.000 0.262 25 E C -1.514 175.092 176.600 0.011 0.000 0.889 25 E CA -0.685 55.721 56.400 0.010 0.000 0.789 25 E CB 2.259 31.950 29.700 -0.016 0.000 1.221 25 E HN 0.872 nan 8.360 nan 0.000 0.414 26 T N 0.788 115.340 114.554 -0.004 0.000 2.900 26 T HA 0.344 4.694 4.350 -0.001 0.000 0.303 26 T C 0.489 175.190 174.700 0.003 0.000 1.142 26 T CA -0.954 61.113 62.100 -0.055 0.000 1.007 26 T CB 2.352 71.088 68.868 -0.219 0.000 1.156 26 T HN 0.219 nan 8.240 nan 0.000 0.490 27 R N 0.223 120.735 120.500 0.021 0.000 2.280 27 R HA 0.202 4.542 4.340 -0.001 0.000 0.195 27 R C -0.313 176.042 176.300 0.091 0.000 0.935 27 R CA 0.228 56.358 56.100 0.051 0.000 1.033 27 R CB -0.248 30.076 30.300 0.040 0.000 0.964 27 R HN 0.607 nan 8.270 nan 0.000 0.489 28 D N -1.147 119.317 120.400 0.106 0.000 2.357 28 D HA 0.008 4.648 4.640 -0.001 0.000 0.242 28 D C 1.060 177.542 176.300 0.303 0.000 1.153 28 D CA 0.510 54.620 54.000 0.185 0.000 0.918 28 D CB 1.455 42.374 40.800 0.198 0.000 1.181 28 D HN 0.173 nan 8.370 nan 0.000 0.435 29 T N -2.758 111.958 114.554 0.270 0.000 3.031 29 T HA 0.051 4.401 4.350 -0.001 0.000 0.254 29 T C 0.778 175.610 174.700 0.220 0.000 1.060 29 T CA 0.323 62.572 62.100 0.248 0.000 1.135 29 T CB 0.027 68.986 68.868 0.150 0.000 0.896 29 T HN 0.282 nan 8.240 nan 0.000 0.472 30 T N 2.371 117.069 114.554 0.240 0.000 2.829 30 T HA 0.673 5.023 4.350 -0.001 0.000 0.280 30 T C -1.328 173.558 174.700 0.311 0.000 0.999 30 T CA -0.702 61.497 62.100 0.164 0.000 0.983 30 T CB 1.324 70.290 68.868 0.164 0.000 0.968 30 T HN 0.599 nan 8.240 nan 0.000 0.446 31 Y N -0.386 120.061 120.300 0.246 0.000 2.774 31 Y HA 0.615 5.164 4.550 -0.001 0.000 0.346 31 Y C -1.889 173.966 175.900 -0.076 0.000 1.222 31 Y CA -2.117 56.004 58.100 0.036 0.000 1.088 31 Y CB 0.622 38.971 38.460 -0.184 0.000 1.354 31 Y HN 0.784 nan 8.280 nan 0.000 0.455 32 Y N 0.205 120.307 120.300 -0.330 0.000 2.576 32 Y HA 0.903 5.453 4.550 -0.000 0.000 0.346 32 Y C -2.070 173.485 175.900 -0.574 0.000 1.018 32 Y CA -2.000 55.756 58.100 -0.573 0.000 1.050 32 Y CB 1.809 39.789 38.460 -0.798 0.000 1.280 32 Y HN 0.723 nan 8.280 nan 0.000 0.474 33 L N 3.254 124.171 121.223 -0.510 0.000 2.346 33 L HA 0.486 4.826 4.340 -0.001 0.000 0.276 33 L C -1.174 175.633 176.870 -0.104 0.000 1.006 33 L CA -0.694 53.881 54.840 -0.443 0.000 0.817 33 L CB 1.441 43.222 42.059 -0.463 0.000 1.272 33 L HN 0.554 nan 8.230 nan 0.000 0.421 34 F N 0.963 120.862 119.950 -0.085 0.000 2.397 34 F HA 0.419 4.945 4.527 -0.001 0.000 0.331 34 F C -0.548 175.269 175.800 0.028 0.000 1.090 34 F CA -1.090 56.943 58.000 0.055 0.000 1.065 34 F CB 1.448 40.462 39.000 0.023 0.000 1.184 34 F HN 0.313 nan 8.300 nan 0.000 0.499 35 W N 3.205 124.644 121.300 0.231 0.000 2.683 35 W HA 0.505 5.164 4.660 -0.001 0.000 0.329 35 W C -1.506 174.978 176.519 -0.060 0.000 1.037 35 W CA -0.506 56.892 57.345 0.089 0.000 1.232 35 W CB 1.338 30.755 29.460 -0.072 0.000 1.390 35 W HN 0.249 nan 8.180 nan 0.000 0.465 36 Y N 2.371 122.819 120.300 0.246 0.000 2.462 36 Y HA 0.362 4.911 4.550 -0.001 0.000 0.346 36 Y C -0.091 175.936 175.900 0.212 0.000 0.976 36 Y CA -1.492 56.710 58.100 0.170 0.000 1.044 36 Y CB 2.260 40.804 38.460 0.141 0.000 1.230 36 Y HN 0.195 nan 8.280 nan 0.000 0.455 37 K N 2.965 123.453 120.400 0.147 0.000 2.185 37 K HA 0.346 4.666 4.320 -0.001 0.000 0.269 37 K C -1.030 175.584 176.600 0.023 0.000 0.987 37 K CA -0.617 55.612 56.287 -0.096 0.000 0.865 37 K CB 1.040 33.442 32.500 -0.164 0.000 1.090 37 K HN 0.781 nan 8.250 nan 0.000 0.450 38 Q N 6.747 126.535 119.800 -0.020 0.000 2.456 38 Q HA 0.310 4.650 4.340 -0.001 0.000 0.252 38 Q C -2.307 173.674 176.000 -0.032 0.000 1.042 38 Q CA -2.380 53.453 55.803 0.051 0.000 0.766 38 Q CB 1.272 30.127 28.738 0.195 0.000 1.196 38 Q HN 0.455 nan 8.270 nan 0.000 0.504 39 P HA 0.061 nan 4.420 nan 0.000 0.271 39 P C -2.246 175.053 177.300 -0.003 0.000 1.238 39 P CA -0.992 62.094 63.100 -0.024 0.000 0.794 39 P CB 0.081 31.779 31.700 -0.002 0.000 0.959 40 P HA -0.062 nan 4.420 nan 0.000 0.234 40 P C 1.454 178.762 177.300 0.014 0.000 1.162 40 P CA 1.205 64.311 63.100 0.010 0.000 0.759 40 P CB -0.227 31.479 31.700 0.009 0.000 0.813 41 S N -2.274 113.434 115.700 0.013 0.000 2.439 41 S HA 0.228 4.698 4.470 -0.001 0.000 0.224 41 S C 1.722 176.330 174.600 0.013 0.000 1.029 41 S CA 1.188 59.396 58.200 0.013 0.000 0.946 41 S CB -0.303 62.906 63.200 0.014 0.000 0.797 41 S HN 0.319 nan 8.310 nan 0.000 0.504 42 G N 1.333 110.142 108.800 0.016 0.000 2.436 42 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.204 42 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.204 42 G C 0.056 174.961 174.900 0.009 0.000 1.026 42 G CA 0.100 45.207 45.100 0.011 0.000 0.658 42 G HN 0.591 nan 8.290 nan 0.000 0.499 43 E N 1.868 122.077 120.200 0.015 0.000 2.392 43 E HA 0.467 4.816 4.350 -0.001 0.000 0.256 43 E C -0.413 176.215 176.600 0.047 0.000 1.145 43 E CA -0.229 56.184 56.400 0.021 0.000 0.929 43 E CB 0.986 30.702 29.700 0.028 0.000 0.998 43 E HN 0.471 nan 8.360 nan 0.000 0.442 44 L N 1.977 123.241 121.223 0.069 0.000 2.298 44 L HA 0.316 4.655 4.340 -0.001 0.000 0.284 44 L C -0.252 176.785 176.870 0.279 0.000 1.013 44 L CA -1.054 53.887 54.840 0.168 0.000 0.824 44 L CB 1.712 43.823 42.059 0.088 0.000 1.221 44 L HN 0.371 nan 8.230 nan 0.000 0.418 45 V N 4.809 124.859 119.914 0.225 0.000 2.435 45 V HA 0.382 4.501 4.120 -0.001 0.000 0.290 45 V C -0.450 175.571 176.094 -0.121 0.000 1.030 45 V CA -0.538 61.835 62.300 0.122 0.000 0.881 45 V CB 1.480 33.348 31.823 0.076 0.000 0.983 45 V HN 0.530 nan 8.190 nan 0.000 0.445 46 F N 6.538 126.201 119.950 -0.479 0.000 2.543 46 F HA 0.296 4.823 4.527 -0.000 0.000 0.375 46 F C 0.593 176.132 175.800 -0.435 0.000 1.075 46 F CA 0.224 57.626 58.000 -0.998 0.000 1.225 46 F CB 0.742 39.393 39.000 -0.581 0.000 1.099 46 F HN 0.555 nan 8.300 nan 0.000 0.561 47 L N 5.929 126.524 121.223 -1.046 0.000 2.347 47 L HA 0.395 4.735 4.340 -0.001 0.000 0.196 47 L C 0.091 176.397 176.870 -0.940 0.000 1.072 47 L CA 0.141 54.642 54.840 -0.564 0.000 0.817 47 L CB 0.324 42.278 42.059 -0.176 0.000 1.029 47 L HN 0.621 nan 8.230 nan 0.000 0.478 48 I N -0.810 118.973 120.570 -1.313 0.000 2.785 48 I HA 0.238 4.408 4.170 -0.001 0.000 0.293 48 I C -1.190 174.686 176.117 -0.401 0.000 1.446 48 I CA -0.553 60.172 61.300 -0.959 0.000 1.028 48 I CB 2.664 39.963 38.000 -1.168 0.000 1.349 48 I HN -0.033 nan 8.210 nan 0.000 0.438 49 R N 4.651 125.190 120.500 0.065 0.000 2.589 49 R HA 0.757 5.097 4.340 -0.001 0.000 0.293 49 R C -1.281 174.972 176.300 -0.079 0.000 0.963 49 R CA -0.737 55.481 56.100 0.197 0.000 0.905 49 R CB 1.648 32.156 30.300 0.348 0.000 1.144 49 R HN 0.585 nan 8.270 nan 0.000 0.459 50 R N 2.887 123.244 120.500 -0.239 0.000 2.515 50 R HA 0.318 4.658 4.340 -0.001 0.000 0.291 50 R C -1.486 174.456 176.300 -0.597 0.000 1.046 50 R CA -0.621 55.193 56.100 -0.476 0.000 0.914 50 R CB 0.878 30.710 30.300 -0.779 0.000 1.191 50 R HN 0.663 nan 8.270 nan 0.000 0.435 51 N N 1.487 119.838 118.700 -0.581 0.000 2.513 51 N HA 0.035 4.774 4.740 -0.001 0.000 0.274 51 N C 0.554 175.516 175.510 -0.912 0.000 1.189 51 N CA 0.344 52.952 53.050 -0.736 0.000 0.975 51 N CB 1.575 39.374 38.487 -1.147 0.000 1.157 51 N HN 0.784 nan 8.380 nan 0.000 0.465 52 S N 0.369 115.549 115.700 -0.866 0.000 2.419 52 S HA -0.155 4.315 4.470 -0.001 0.000 0.233 52 S C 1.289 175.779 174.600 -0.183 0.000 1.016 52 S CA 0.861 58.684 58.200 -0.629 0.000 0.974 52 S CB -0.641 61.817 63.200 -1.235 0.000 0.786 52 S HN 0.627 nan 8.310 nan 0.000 0.492 53 F N 0.997 120.883 119.950 -0.107 0.000 2.732 53 F HA 0.503 5.029 4.527 -0.001 0.000 0.303 53 F C 0.165 175.969 175.800 0.006 0.000 1.110 53 F CA -1.502 56.477 58.000 -0.035 0.000 1.355 53 F CB -0.646 38.308 39.000 -0.078 0.000 1.081 53 F HN -0.074 nan 8.300 nan 0.000 0.565 54 D N 1.125 121.479 120.400 -0.077 0.000 2.440 54 D HA 0.091 4.731 4.640 -0.001 0.000 0.269 54 D C 0.399 176.772 176.300 0.122 0.000 1.249 54 D CA -0.349 53.658 54.000 0.013 0.000 1.055 54 D CB 0.509 41.228 40.800 -0.135 0.000 1.104 54 D HN 0.258 nan 8.370 nan 0.000 0.561 55 E N -0.705 119.565 120.200 0.117 0.000 4.127 55 E HA -0.016 4.333 4.350 -0.001 0.000 0.334 55 E C 0.956 177.682 176.600 0.208 0.000 1.483 55 E CA -0.080 56.406 56.400 0.144 0.000 1.817 55 E CB 0.460 30.229 29.700 0.116 0.000 1.406 55 E HN 0.352 nan 8.360 nan 0.000 0.813 56 Q N 0.263 120.176 119.800 0.189 0.000 2.404 56 Q HA 0.039 4.379 4.340 -0.001 0.000 0.262 56 Q C 0.192 176.329 176.000 0.228 0.000 0.846 56 Q CA 0.050 55.987 55.803 0.224 0.000 0.978 56 Q CB -0.255 28.573 28.738 0.150 0.000 1.156 56 Q HN 0.217 nan 8.270 nan 0.000 0.548 57 N N 2.105 120.911 118.700 0.176 0.000 2.411 57 N HA 0.107 4.846 4.740 -0.001 0.000 0.259 57 N C -1.319 174.308 175.510 0.196 0.000 1.103 57 N CA 0.281 53.429 53.050 0.164 0.000 0.954 57 N CB 0.952 39.510 38.487 0.118 0.000 1.085 57 N HN 0.160 nan 8.380 nan 0.000 0.485 58 E N 4.673 125.021 120.200 0.247 0.000 2.621 58 E HA 0.367 4.716 4.350 -0.001 0.000 0.263 58 E C -1.301 175.486 176.600 0.311 0.000 1.033 58 E CA -0.286 56.295 56.400 0.302 0.000 0.778 58 E CB -0.023 29.921 29.700 0.406 0.000 1.426 58 E HN 0.530 nan 8.360 nan 0.000 0.394 59 I N 2.697 123.394 120.570 0.212 0.000 2.355 59 I HA 0.337 4.506 4.170 -0.001 0.000 0.288 59 I C -0.087 176.136 176.117 0.176 0.000 0.999 59 I CA -0.729 60.666 61.300 0.159 0.000 1.163 59 I CB 1.913 39.964 38.000 0.086 0.000 1.316 59 I HN 0.384 nan 8.210 nan 0.000 0.454 60 S N 5.465 121.291 115.700 0.209 0.000 2.112 60 S HA 0.601 5.071 4.470 -0.001 0.000 0.151 60 S C 0.374 175.045 174.600 0.118 0.000 1.723 60 S CA 0.181 58.504 58.200 0.204 0.000 1.263 60 S CB -0.055 63.357 63.200 0.353 0.000 1.194 60 S HN 1.115 nan 8.310 nan 0.000 0.419 61 G N 4.416 113.251 108.800 0.060 0.000 2.543 61 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.286 61 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.286 61 G C 0.747 175.645 174.900 -0.003 0.000 1.153 61 G CA 0.493 45.600 45.100 0.012 0.000 0.968 61 G HN 0.620 nan 8.290 nan 0.000 0.544 62 R N -1.012 119.475 120.500 -0.022 0.000 2.075 62 R HA 0.116 4.456 4.340 -0.001 0.000 0.226 62 R C 0.704 177.029 176.300 0.042 0.000 1.114 62 R CA 0.975 57.072 56.100 -0.005 0.000 0.972 62 R CB -0.174 30.128 30.300 0.002 0.000 0.869 62 R HN 0.400 nan 8.270 nan 0.000 0.437 63 Y N 1.115 121.307 120.300 -0.180 0.000 2.402 63 Y HA 0.138 4.687 4.550 -0.001 0.000 0.333 63 Y C 0.458 176.019 175.900 -0.564 0.000 1.076 63 Y CA -1.171 56.701 58.100 -0.379 0.000 1.299 63 Y CB 0.862 39.242 38.460 -0.135 0.000 1.197 63 Y HN 0.004 nan 8.280 nan 0.000 0.517 64 S N 3.345 118.596 115.700 -0.749 0.000 2.546 64 S HA 0.718 5.187 4.470 -0.001 0.000 0.274 64 S C -1.385 172.817 174.600 -0.664 0.000 1.121 64 S CA -1.075 56.849 58.200 -0.460 0.000 0.887 64 S CB 2.069 65.130 63.200 -0.232 0.000 1.094 64 S HN 0.597 nan 8.310 nan 0.000 0.474 65 W N 1.279 122.597 121.300 0.031 0.000 2.950 65 W HA 0.509 5.169 4.660 -0.000 0.000 0.340 65 W C -0.573 176.037 176.519 0.152 0.000 1.139 65 W CA -0.624 56.731 57.345 0.017 0.000 1.188 65 W CB 2.232 31.736 29.460 0.073 0.000 1.426 65 W HN 0.869 nan 8.180 nan 0.000 0.531 66 N N 2.089 121.042 118.700 0.423 0.000 2.549 66 N HA 0.246 4.985 4.740 -0.001 0.000 0.281 66 N C -2.045 173.829 175.510 0.608 0.000 1.084 66 N CA -0.336 52.952 53.050 0.397 0.000 0.862 66 N CB 1.179 39.787 38.487 0.200 0.000 1.333 66 N HN 0.274 nan 8.380 nan 0.000 0.523 67 F N 3.922 124.143 119.950 0.452 0.000 2.308 67 F HA 0.374 4.901 4.527 -0.000 0.000 0.370 67 F C -0.599 175.358 175.800 0.262 0.000 1.100 67 F CA -0.517 57.739 58.000 0.427 0.000 1.108 67 F CB 0.809 39.936 39.000 0.213 0.000 1.293 67 F HN 0.363 nan 8.300 nan 0.000 0.478 68 Q N 6.264 125.975 119.800 -0.149 0.000 2.456 68 Q HA 0.101 4.440 4.340 -0.001 0.000 0.234 68 Q C 1.161 176.899 176.000 -0.436 0.000 1.061 68 Q CA -0.118 55.534 55.803 -0.251 0.000 0.896 68 Q CB 1.478 30.183 28.738 -0.054 0.000 1.233 68 Q HN 0.818 nan 8.270 nan 0.000 0.506 69 K N 1.303 121.314 120.400 -0.647 0.000 2.209 69 K HA -0.147 4.172 4.320 -0.001 0.000 0.204 69 K C 1.584 178.128 176.600 -0.094 0.000 1.048 69 K CA 1.483 57.540 56.287 -0.383 0.000 0.940 69 K CB 0.421 32.784 32.500 -0.227 0.000 0.729 69 K HN 0.501 nan 8.250 nan 0.000 0.451 70 S N -0.358 115.282 115.700 -0.099 0.000 2.371 70 S HA -0.105 4.365 4.470 -0.001 0.000 0.224 70 S C 1.743 176.305 174.600 -0.063 0.000 1.029 70 S CA 1.422 59.593 58.200 -0.048 0.000 0.978 70 S CB -0.461 62.719 63.200 -0.034 0.000 0.833 70 S HN 0.396 nan 8.310 nan 0.000 0.466 71 T N -1.690 112.813 114.554 -0.086 0.000 3.186 71 T HA 0.397 4.747 4.350 -0.001 0.000 0.257 71 T C 0.344 174.949 174.700 -0.159 0.000 1.029 71 T CA 0.127 62.173 62.100 -0.090 0.000 0.916 71 T CB -0.452 68.386 68.868 -0.050 0.000 1.041 71 T HN 0.204 nan 8.240 nan 0.000 0.562 72 S N 1.448 116.995 115.700 -0.256 0.000 3.477 72 S HA -0.135 4.335 4.470 -0.001 0.000 0.371 72 S C 0.440 174.746 174.600 -0.490 0.000 0.965 72 S CA 0.685 58.478 58.200 -0.678 0.000 1.239 72 S CB -1.914 60.748 63.200 -0.896 0.000 0.918 72 S HN 1.237 nan 8.310 nan 0.000 0.498 73 S N 0.352 116.051 115.700 -0.001 0.000 2.599 73 S HA 0.883 5.353 4.470 -0.001 0.000 0.287 73 S C -1.158 173.823 174.600 0.635 0.000 1.105 73 S CA -0.855 57.508 58.200 0.271 0.000 0.899 73 S CB 2.195 65.494 63.200 0.165 0.000 1.100 73 S HN 0.546 nan 8.310 nan 0.000 0.482 74 F N 2.323 122.580 119.950 0.512 0.000 3.051 74 F HA 0.536 5.063 4.527 -0.001 0.000 0.363 74 F C -1.772 174.412 175.800 0.640 0.000 1.257 74 F CA -1.055 57.331 58.000 0.644 0.000 1.126 74 F CB 1.060 40.493 39.000 0.723 0.000 1.476 74 F HN 0.670 nan 8.300 nan 0.000 0.576 75 N N 5.560 124.418 118.700 0.263 0.000 2.446 75 N HA 0.272 5.012 4.740 -0.001 0.000 0.265 75 N C -1.190 174.182 175.510 -0.231 0.000 0.975 75 N CA -0.317 52.774 53.050 0.068 0.000 0.928 75 N CB 1.239 39.767 38.487 0.069 0.000 1.160 75 N HN 0.414 nan 8.380 nan 0.000 0.495 76 F N 1.992 121.497 119.950 -0.743 0.000 2.412 76 F HA 0.450 4.977 4.527 -0.001 0.000 0.348 76 F C -0.109 175.137 175.800 -0.924 0.000 1.102 76 F CA -0.152 57.080 58.000 -1.280 0.000 1.196 76 F CB 0.718 38.533 39.000 -1.975 0.000 1.144 76 F HN 0.227 nan 8.300 nan 0.000 0.541 77 T N 7.943 121.620 114.554 -1.460 0.000 2.949 77 T HA 0.480 4.830 4.350 -0.001 0.000 0.300 77 T C -0.421 173.573 174.700 -1.176 0.000 0.988 77 T CA -0.419 61.017 62.100 -1.107 0.000 0.993 77 T CB 0.769 69.282 68.868 -0.592 0.000 0.984 77 T HN 0.420 nan 8.240 nan 0.000 0.442 78 I N 3.979 123.906 120.570 -1.073 0.000 2.321 78 I HA 0.356 4.525 4.170 -0.001 0.000 0.291 78 I C 1.038 176.928 176.117 -0.378 0.000 0.998 78 I CA -0.643 60.248 61.300 -0.682 0.000 1.227 78 I CB 1.490 39.103 38.000 -0.645 0.000 1.368 78 I HN 0.629 nan 8.210 nan 0.000 0.466 79 T N 2.517 116.930 114.554 -0.235 0.000 2.934 79 T HA 0.614 4.964 4.350 -0.001 0.000 0.283 79 T C 0.680 175.320 174.700 -0.099 0.000 1.005 79 T CA -0.212 61.794 62.100 -0.156 0.000 1.041 79 T CB 1.740 70.534 68.868 -0.123 0.000 1.042 79 T HN 0.933 nan 8.240 nan 0.000 0.505 80 A N 1.636 124.407 122.820 -0.082 0.000 2.640 80 A HA -0.055 4.265 4.320 -0.001 0.000 0.300 80 A C 0.789 178.345 177.584 -0.046 0.000 1.499 80 A CA 0.498 52.502 52.037 -0.055 0.000 0.759 80 A CB -2.697 16.278 19.000 -0.041 0.000 1.048 80 A HN 2.147 nan 8.150 nan 0.000 0.450 81 S N -0.643 115.018 115.700 -0.065 0.000 2.573 81 S HA 0.346 4.816 4.470 -0.001 0.000 0.297 81 S C -0.009 174.575 174.600 -0.026 0.000 1.280 81 S CA 0.578 58.745 58.200 -0.055 0.000 1.061 81 S CB 0.561 63.707 63.200 -0.090 0.000 0.812 81 S HN 0.732 nan 8.310 nan 0.000 0.500 82 Q N 1.636 121.435 119.800 -0.002 0.000 2.348 82 Q HA 0.431 4.771 4.340 -0.001 0.000 0.271 82 Q C 0.927 176.925 176.000 -0.002 0.000 1.067 82 Q CA -1.015 54.788 55.803 0.000 0.000 0.839 82 Q CB 1.796 30.542 28.738 0.013 0.000 1.354 82 Q HN 0.479 nan 8.270 nan 0.000 0.447 83 V N 1.340 121.242 119.914 -0.019 0.000 2.453 83 V HA -0.247 3.872 4.120 -0.001 0.000 0.252 83 V C 1.812 177.895 176.094 -0.019 0.000 1.068 83 V CA 1.620 63.896 62.300 -0.040 0.000 1.070 83 V CB -0.302 31.494 31.823 -0.045 0.000 0.664 83 V HN 0.681 nan 8.190 nan 0.000 0.461 84 V N 0.178 120.099 119.914 0.010 0.000 2.594 84 V HA -0.237 3.883 4.120 -0.001 0.000 0.253 84 V C 2.082 178.224 176.094 0.080 0.000 1.069 84 V CA 2.068 64.389 62.300 0.036 0.000 1.082 84 V CB -0.588 31.258 31.823 0.038 0.000 0.680 84 V HN 0.630 nan 8.190 nan 0.000 0.469 85 D N -0.275 120.191 120.400 0.111 0.000 2.350 85 D HA -0.048 4.592 4.640 -0.001 0.000 0.216 85 D C 1.218 177.639 176.300 0.202 0.000 0.968 85 D CA 0.384 54.510 54.000 0.209 0.000 0.894 85 D CB -0.150 40.760 40.800 0.184 0.000 0.909 85 D HN 0.327 nan 8.370 nan 0.000 0.520 86 S N 0.640 116.385 115.700 0.075 0.000 2.611 86 S HA 0.317 4.787 4.470 -0.001 0.000 0.317 86 S C 0.270 174.889 174.600 0.031 0.000 1.208 86 S CA -0.127 58.088 58.200 0.025 0.000 1.217 86 S CB 0.098 63.251 63.200 -0.078 0.000 1.085 86 S HN 0.332 nan 8.310 nan 0.000 0.529 87 A N 3.642 126.503 122.820 0.069 0.000 2.536 87 A HA 0.702 5.021 4.320 -0.001 0.000 0.293 87 A C -1.160 176.384 177.584 -0.068 0.000 1.119 87 A CA -0.691 51.294 52.037 -0.087 0.000 0.654 87 A CB 0.913 19.722 19.000 -0.317 0.000 1.291 87 A HN 0.440 nan 8.150 nan 0.000 0.439 88 V N 0.922 120.744 119.914 -0.154 0.000 2.407 88 V HA 0.433 4.552 4.120 -0.001 0.000 0.278 88 V C -1.225 174.705 176.094 -0.273 0.000 1.037 88 V CA -0.029 62.189 62.300 -0.136 0.000 0.900 88 V CB 0.597 32.341 31.823 -0.132 0.000 0.983 88 V HN 0.655 nan 8.190 nan 0.000 0.459 89 Y N 4.323 124.547 120.300 -0.128 0.000 2.341 89 Y HA 0.607 5.157 4.550 -0.001 0.000 0.337 89 Y C -0.318 175.500 175.900 -0.137 0.000 1.014 89 Y CA -0.483 57.658 58.100 0.070 0.000 1.111 89 Y CB 1.567 40.237 38.460 0.350 0.000 1.194 89 Y HN 0.500 nan 8.280 nan 0.000 0.462 90 F N 2.145 122.272 119.950 0.295 0.000 2.444 90 F HA 0.450 4.977 4.527 -0.001 0.000 0.342 90 F C -0.099 175.525 175.800 -0.292 0.000 1.121 90 F CA -0.896 57.167 58.000 0.105 0.000 0.997 90 F CB 1.097 40.264 39.000 0.278 0.000 1.130 90 F HN 0.409 nan 8.300 nan 0.000 0.454 91 c N 3.455 121.813 118.600 -0.404 0.000 2.358 91 c HA 0.937 5.507 4.570 -0.001 0.000 0.342 91 c C -0.161 173.750 174.090 -0.299 0.000 1.234 91 c CA -0.158 55.710 56.329 -0.769 0.000 1.969 91 c CB -0.442 41.594 42.510 -0.789 0.000 2.346 91 c HN 0.923 nan 8.230 nan 0.000 0.525 92 A N 4.610 127.225 122.820 -0.342 0.000 2.549 92 A HA 0.788 5.107 4.320 -0.001 0.000 0.297 92 A C -1.612 175.724 177.584 -0.413 0.000 1.061 92 A CA -0.483 51.272 52.037 -0.470 0.000 0.690 92 A CB 1.299 19.700 19.000 -0.998 0.000 1.287 92 A HN 0.998 nan 8.150 nan 0.000 0.402 93 L N 1.268 122.221 121.223 -0.451 0.000 2.365 93 L HA 0.901 5.241 4.340 -0.001 0.000 0.273 93 L C -0.210 176.298 176.870 -0.603 0.000 1.000 93 L CA 0.191 54.715 54.840 -0.527 0.000 0.819 93 L CB 1.996 43.819 42.059 -0.392 0.000 1.284 93 L HN 1.000 nan 8.230 nan 0.000 0.418 94 S N 2.417 117.594 115.700 -0.871 0.000 2.579 94 S HA 0.886 5.355 4.470 -0.001 0.000 0.272 94 S C -0.454 173.699 174.600 -0.746 0.000 1.141 94 S CA -0.069 57.634 58.200 -0.828 0.000 0.843 94 S CB 1.245 63.818 63.200 -1.045 0.000 1.122 94 S HN 1.105 nan 8.310 nan 0.000 0.468 95 G N 0.702 109.278 108.800 -0.373 0.000 2.522 95 G HA2 0.546 4.506 3.960 -0.001 0.000 0.304 95 G HA3 0.546 4.506 3.960 -0.001 0.000 0.304 95 G C -0.290 174.497 174.900 -0.187 0.000 1.210 95 G CA -0.563 44.436 45.100 -0.168 0.000 0.960 95 G HN 0.627 nan 8.290 nan 0.000 0.497 96 F N -1.048 118.689 119.950 -0.355 0.000 2.789 96 F HA 0.292 4.818 4.527 -0.001 0.000 0.300 96 F C 0.220 175.698 175.800 -0.537 0.000 1.132 96 F CA 0.089 57.792 58.000 -0.494 0.000 1.404 96 F CB 0.051 38.596 39.000 -0.757 0.000 1.114 96 F HN 0.212 nan 8.300 nan 0.000 0.584 97 Y N 0.019 120.444 120.300 0.209 0.000 2.487 97 Y HA 0.180 4.729 4.550 -0.001 0.000 0.337 97 Y C 1.391 177.341 175.900 0.084 0.000 1.076 97 Y CA -1.493 56.687 58.100 0.133 0.000 1.115 97 Y CB 0.473 39.000 38.460 0.112 0.000 1.235 97 Y HN -0.136 nan 8.280 nan 0.000 0.468 98 N N -0.833 118.006 118.700 0.232 0.000 2.247 98 N HA -0.188 4.551 4.740 -0.001 0.000 0.189 98 N C 0.856 176.429 175.510 0.106 0.000 1.009 98 N CA 2.121 55.250 53.050 0.132 0.000 0.872 98 N CB -1.110 37.439 38.487 0.104 0.000 0.980 98 N HN 0.716 nan 8.380 nan 0.000 0.436 99 T N -0.910 113.720 114.554 0.128 0.000 3.081 99 T HA 0.038 4.388 4.350 -0.001 0.000 0.255 99 T C 0.024 174.773 174.700 0.082 0.000 1.113 99 T CA 0.017 62.172 62.100 0.092 0.000 1.082 99 T CB -0.052 68.868 68.868 0.087 0.000 0.939 99 T HN 0.180 nan 8.240 nan 0.000 0.506 100 D N 2.435 122.894 120.400 0.097 0.000 2.350 100 D HA 0.191 4.830 4.640 -0.001 0.000 0.249 100 D C 0.032 176.337 176.300 0.007 0.000 1.119 100 D CA 0.107 54.138 54.000 0.052 0.000 0.886 100 D CB 0.945 41.770 40.800 0.041 0.000 1.195 100 D HN 0.196 nan 8.370 nan 0.000 0.437 101 K N 1.802 122.194 120.400 -0.013 0.000 2.285 101 K HA 0.163 4.483 4.320 -0.001 0.000 0.286 101 K C -0.078 176.479 176.600 -0.073 0.000 1.072 101 K CA -0.748 55.525 56.287 -0.024 0.000 0.913 101 K CB 0.851 33.343 32.500 -0.013 0.000 1.067 101 K HN 0.217 nan 8.250 nan 0.000 0.479 102 L N 6.051 127.237 121.223 -0.062 0.000 2.456 102 L HA 0.123 4.463 4.340 -0.001 0.000 0.277 102 L C -0.687 176.135 176.870 -0.079 0.000 1.124 102 L CA 0.329 55.099 54.840 -0.118 0.000 0.880 102 L CB 0.086 42.127 42.059 -0.031 0.000 1.192 102 L HN 0.453 nan 8.230 nan 0.000 0.463 103 I N 5.997 126.465 120.570 -0.170 0.000 2.359 103 I HA 0.277 4.446 4.170 -0.001 0.000 0.294 103 I C -0.058 175.961 176.117 -0.164 0.000 0.987 103 I CA -0.181 61.066 61.300 -0.088 0.000 1.225 103 I CB 1.099 39.050 38.000 -0.083 0.000 1.366 103 I HN 0.442 nan 8.210 nan 0.000 0.466 104 F N 2.801 122.720 119.950 -0.052 0.000 2.440 104 F HA 0.633 5.159 4.527 -0.001 0.000 0.328 104 F C 1.097 176.911 175.800 0.023 0.000 1.070 104 F CA -0.178 57.804 58.000 -0.030 0.000 1.011 104 F CB 1.731 40.679 39.000 -0.088 0.000 1.226 104 F HN 0.459 nan 8.300 nan 0.000 0.491 105 G N -0.321 108.658 108.800 0.298 0.000 2.477 105 G HA2 0.312 4.272 3.960 -0.001 0.000 0.304 105 G HA3 0.312 4.272 3.960 -0.001 0.000 0.304 105 G C 0.799 175.892 174.900 0.322 0.000 1.175 105 G CA 0.063 45.297 45.100 0.224 0.000 0.907 105 G HN 0.750 nan 8.290 nan 0.000 0.509 106 T N -1.001 113.670 114.554 0.194 0.000 2.897 106 T HA 0.280 4.629 4.350 -0.001 0.000 0.271 106 T C 1.284 176.072 174.700 0.147 0.000 1.084 106 T CA 1.755 63.960 62.100 0.175 0.000 1.123 106 T CB -0.830 68.097 68.868 0.099 0.000 0.865 106 T HN 2.439 nan 8.240 nan 0.000 0.496 107 G N -0.939 107.871 108.800 0.017 0.000 2.612 107 G HA2 0.129 4.089 3.960 -0.001 0.000 0.686 107 G HA3 0.129 4.089 3.960 -0.001 0.000 0.686 107 G C -0.628 174.163 174.900 -0.181 0.000 1.274 107 G CA -0.448 44.415 45.100 -0.396 0.000 0.849 107 G HN 0.672 nan 8.290 nan 0.000 0.595 108 T N 0.330 114.778 114.554 -0.176 0.000 3.109 108 T HA 0.539 4.888 4.350 -0.001 0.000 0.311 108 T C 0.126 174.846 174.700 0.034 0.000 1.011 108 T CA -0.657 61.440 62.100 -0.005 0.000 1.026 108 T CB 1.632 70.559 68.868 0.098 0.000 1.047 108 T HN 0.817 nan 8.240 nan 0.000 0.448 109 R N 3.239 123.755 120.500 0.027 0.000 2.234 109 R HA 0.540 4.880 4.340 -0.001 0.000 0.324 109 R C -0.831 175.522 176.300 0.088 0.000 1.054 109 R CA -0.647 55.487 56.100 0.056 0.000 0.912 109 R CB 0.235 30.553 30.300 0.030 0.000 1.030 109 R HN 0.480 nan 8.270 nan 0.000 0.455 110 L N 4.239 125.550 121.223 0.147 0.000 2.280 110 L HA 0.310 4.650 4.340 -0.001 0.000 0.287 110 L C -1.053 175.824 176.870 0.011 0.000 1.023 110 L CA 0.055 54.946 54.840 0.084 0.000 0.819 110 L CB 1.717 43.837 42.059 0.101 0.000 1.212 110 L HN 0.661 nan 8.230 nan 0.000 0.420 111 Q N 4.693 124.450 119.800 -0.072 0.000 2.431 111 Q HA 0.427 4.766 4.340 -0.001 0.000 0.249 111 Q C -1.082 174.677 176.000 -0.401 0.000 1.025 111 Q CA -0.626 54.999 55.803 -0.297 0.000 0.835 111 Q CB 1.946 30.479 28.738 -0.342 0.000 1.207 111 Q HN 0.548 nan 8.270 nan 0.000 0.490 112 V N 4.650 124.357 119.914 -0.346 0.000 2.368 112 V HA 0.301 4.421 4.120 -0.001 0.000 0.266 112 V C -0.284 175.614 176.094 -0.328 0.000 1.045 112 V CA -0.201 61.960 62.300 -0.231 0.000 0.899 112 V CB -0.268 31.495 31.823 -0.100 0.000 1.006 112 V HN 0.558 nan 8.190 nan 0.000 0.470 113 F N 6.851 126.795 119.950 -0.009 0.000 2.403 113 F HA 0.560 5.087 4.527 -0.001 0.000 0.326 113 F C -1.631 174.141 175.800 -0.047 0.000 1.081 113 F CA -2.348 55.638 58.000 -0.024 0.000 1.041 113 F CB 1.211 40.205 39.000 -0.011 0.000 1.234 113 F HN 0.306 nan 8.300 nan 0.000 0.503 114 P HA 0.008 nan 4.420 nan 0.000 0.277 114 P C -0.833 176.466 177.300 -0.001 0.000 1.271 114 P CA -0.346 62.759 63.100 0.008 0.000 0.795 114 P CB 0.676 32.334 31.700 -0.070 0.000 1.101 115 N N 1.295 119.973 118.700 -0.036 0.000 3.271 115 N HA 0.099 4.838 4.740 -0.001 0.000 0.303 115 N C -0.184 175.287 175.510 -0.065 0.000 1.415 115 N CA -0.470 52.558 53.050 -0.037 0.000 1.159 115 N CB -0.876 37.594 38.487 -0.028 0.000 1.432 115 N HN 0.182 nan 8.380 nan 0.000 0.521 116 I N 2.124 122.639 120.570 -0.092 0.000 3.311 116 I HA -0.191 3.979 4.170 -0.001 0.000 0.304 116 I C 1.598 177.670 176.117 -0.075 0.000 1.245 116 I CA 0.648 61.874 61.300 -0.124 0.000 1.369 116 I CB -0.296 37.617 38.000 -0.144 0.000 1.433 116 I HN 0.405 nan 8.210 nan 0.000 0.525 117 Q N 4.592 124.350 119.800 -0.069 0.000 2.230 117 Q HA 0.047 4.387 4.340 -0.001 0.000 0.202 117 Q C 0.059 176.054 176.000 -0.008 0.000 0.963 117 Q CA 1.363 57.149 55.803 -0.030 0.000 0.866 117 Q CB 0.249 28.976 28.738 -0.019 0.000 0.931 117 Q HN 0.550 nan 8.270 nan 0.000 0.452 118 N N 0.546 119.246 118.700 -0.000 0.000 2.710 118 N HA 0.233 4.972 4.740 -0.001 0.000 0.244 118 N C -2.784 172.739 175.510 0.022 0.000 1.321 118 N CA -0.984 52.077 53.050 0.020 0.000 0.758 118 N CB 1.613 40.125 38.487 0.041 0.000 1.284 118 N HN -0.009 nan 8.380 nan 0.000 0.530 119 P HA 0.066 nan 4.420 nan 0.000 0.265 119 P C -0.159 177.160 177.300 0.031 0.000 1.187 119 P CA 0.471 63.576 63.100 0.010 0.000 0.766 119 P CB 0.754 32.464 31.700 0.017 0.000 0.820 120 D N 1.947 122.372 120.400 0.041 0.000 3.256 120 D HA 0.149 4.789 4.640 -0.001 0.000 0.332 120 D C -2.563 173.785 176.300 0.080 0.000 1.327 120 D CA -1.565 52.469 54.000 0.057 0.000 0.735 120 D CB 0.093 40.931 40.800 0.062 0.000 1.280 120 D HN 0.132 nan 8.370 nan 0.000 0.572 121 P HA 0.358 nan 4.420 nan 0.000 0.264 121 P C -0.745 176.615 177.300 0.101 0.000 1.193 121 P CA 0.008 63.172 63.100 0.106 0.000 0.763 121 P CB 1.264 33.067 31.700 0.171 0.000 0.810 122 A N 3.065 125.896 122.820 0.018 0.000 2.594 122 A HA 0.603 4.922 4.320 -0.001 0.000 0.295 122 A C -1.261 176.056 177.584 -0.445 0.000 1.071 122 A CA -0.587 51.301 52.037 -0.248 0.000 0.685 122 A CB 1.518 20.339 19.000 -0.298 0.000 1.285 122 A HN 0.258 nan 8.150 nan 0.000 0.405 123 V N 1.535 120.966 119.914 -0.804 0.000 2.495 123 V HA 0.625 4.745 4.120 -0.001 0.000 0.298 123 V C -1.223 174.451 176.094 -0.699 0.000 1.031 123 V CA -0.362 61.543 62.300 -0.658 0.000 0.871 123 V CB 1.002 32.315 31.823 -0.849 0.000 0.988 123 V HN 0.767 nan 8.190 nan 0.000 0.432 124 Y N 1.837 122.132 120.300 -0.009 0.000 2.536 124 Y HA 0.611 5.161 4.550 -0.001 0.000 0.347 124 Y C 0.074 176.017 175.900 0.071 0.000 1.000 124 Y CA -0.890 57.220 58.100 0.017 0.000 1.051 124 Y CB 1.860 40.349 38.460 0.048 0.000 1.259 124 Y HN 0.562 nan 8.280 nan 0.000 0.468 125 Q N 1.571 121.509 119.800 0.231 0.000 2.293 125 Q HA 0.622 4.962 4.340 -0.001 0.000 0.261 125 Q C -1.979 174.112 176.000 0.153 0.000 0.960 125 Q CA -0.821 55.085 55.803 0.171 0.000 0.882 125 Q CB 1.019 29.825 28.738 0.114 0.000 1.275 125 Q HN 0.650 nan 8.270 nan 0.000 0.445 126 L N 3.947 125.259 121.223 0.148 0.000 2.280 126 L HA 0.432 4.772 4.340 -0.001 0.000 0.287 126 L C 0.173 177.097 176.870 0.090 0.000 1.023 126 L CA -0.346 54.559 54.840 0.108 0.000 0.819 126 L CB 1.262 43.386 42.059 0.108 0.000 1.212 126 L HN 0.599 nan 8.230 nan 0.000 0.420 127 R N 1.911 122.450 120.500 0.066 0.000 2.802 127 R HA -0.053 4.286 4.340 -0.001 0.000 0.264 127 R C -0.141 176.189 176.300 0.051 0.000 0.996 127 R CA -0.112 56.021 56.100 0.055 0.000 1.123 127 R CB 0.398 30.722 30.300 0.040 0.000 0.996 127 R HN 0.665 nan 8.270 nan 0.000 0.444 128 D N 0.351 120.781 120.400 0.049 0.000 1.794 128 D HA -0.138 4.502 4.640 -0.001 0.000 0.228 128 D C 0.803 177.119 176.300 0.027 0.000 1.264 128 D CA 1.146 55.171 54.000 0.042 0.000 0.947 128 D CB 0.206 41.028 40.800 0.037 0.000 1.734 128 D HN 0.554 nan 8.370 nan 0.000 0.567 129 S N -2.071 113.641 115.700 0.020 0.000 2.882 129 S HA 0.087 4.557 4.470 -0.001 0.000 0.258 129 S C 1.289 175.893 174.600 0.006 0.000 1.081 129 S CA -0.342 57.863 58.200 0.009 0.000 0.886 129 S CB 0.578 63.779 63.200 0.002 0.000 0.855 129 S HN 0.184 nan 8.310 nan 0.000 0.467 130 K N 2.389 122.795 120.400 0.009 0.000 1.993 130 K HA 0.063 4.382 4.320 -0.001 0.000 0.220 130 K C 0.649 177.260 176.600 0.019 0.000 1.028 130 K CA 1.020 57.316 56.287 0.015 0.000 0.994 130 K CB -0.648 31.860 32.500 0.014 0.000 0.788 130 K HN 0.427 nan 8.250 nan 0.000 0.445 131 S N 1.368 117.079 115.700 0.018 0.000 2.507 131 S HA 0.047 4.517 4.470 -0.001 0.000 0.299 131 S C 0.669 175.281 174.600 0.021 0.000 1.214 131 S CA -0.467 57.746 58.200 0.022 0.000 1.137 131 S CB 0.948 64.160 63.200 0.019 0.000 1.009 131 S HN 0.211 nan 8.310 nan 0.000 0.512 132 S N 2.253 117.971 115.700 0.030 0.000 2.438 132 S HA 0.091 4.561 4.470 -0.001 0.000 0.220 132 S C -0.036 174.585 174.600 0.035 0.000 1.045 132 S CA 0.253 58.469 58.200 0.026 0.000 0.940 132 S CB -0.268 62.953 63.200 0.035 0.000 0.863 132 S HN 0.947 nan 8.310 nan 0.000 0.539 133 D N 1.066 121.502 120.400 0.060 0.000 2.549 133 D HA 0.419 5.059 4.640 -0.001 0.000 0.251 133 D C -0.086 176.272 176.300 0.097 0.000 1.153 133 D CA -0.761 53.280 54.000 0.067 0.000 0.861 133 D CB 1.050 41.882 40.800 0.055 0.000 1.207 133 D HN 0.270 nan 8.370 nan 0.000 0.543 134 K N 0.266 120.734 120.400 0.113 0.000 2.608 134 K HA 0.189 4.508 4.320 -0.001 0.000 0.209 134 K C -0.617 176.053 176.600 0.117 0.000 1.369 134 K CA -0.384 55.960 56.287 0.095 0.000 1.029 134 K CB 0.663 33.207 32.500 0.075 0.000 1.139 134 K HN 0.212 nan 8.250 nan 0.000 0.623 135 S N 0.671 116.475 115.700 0.174 0.000 2.536 135 S HA 0.661 5.130 4.470 -0.001 0.000 0.287 135 S C -1.404 173.379 174.600 0.306 0.000 1.101 135 S CA -0.454 57.876 58.200 0.217 0.000 0.950 135 S CB 1.850 65.192 63.200 0.237 0.000 1.056 135 S HN 0.085 nan 8.310 nan 0.000 0.481 136 V N 3.526 123.606 119.914 0.278 0.000 2.709 136 V HA 0.485 4.605 4.120 -0.001 0.000 0.308 136 V C -0.744 175.550 176.094 0.334 0.000 1.062 136 V CA -0.707 61.797 62.300 0.339 0.000 0.901 136 V CB 1.712 33.660 31.823 0.210 0.000 1.003 136 V HN 1.073 nan 8.190 nan 0.000 0.425 137 c N 5.740 124.593 118.600 0.422 0.000 2.281 137 c HA 0.681 5.251 4.570 -0.001 0.000 0.325 137 c C -0.062 174.323 174.090 0.491 0.000 1.282 137 c CA -0.708 55.859 56.329 0.396 0.000 1.640 137 c CB 0.543 43.268 42.510 0.358 0.000 2.288 137 c HN 0.712 nan 8.230 nan 0.000 0.507 138 L N 3.974 125.450 121.223 0.422 0.000 2.295 138 L HA 0.680 5.020 4.340 -0.001 0.000 0.285 138 L C -0.809 176.283 176.870 0.370 0.000 1.035 138 L CA -0.132 54.959 54.840 0.418 0.000 0.806 138 L CB 0.782 43.049 42.059 0.347 0.000 1.214 138 L HN 0.631 nan 8.230 nan 0.000 0.426 139 F N 4.592 124.591 119.950 0.081 0.000 2.427 139 F HA 0.700 5.226 4.527 -0.001 0.000 0.348 139 F C -0.398 175.483 175.800 0.136 0.000 1.125 139 F CA -0.277 57.594 58.000 -0.216 0.000 0.989 139 F CB 1.309 39.728 39.000 -0.968 0.000 1.165 139 F HN 0.543 nan 8.300 nan 0.000 0.442 140 T N 3.380 117.896 114.554 -0.063 0.000 2.864 140 T HA 0.431 4.781 4.350 -0.001 0.000 0.299 140 T C -1.021 173.580 174.700 -0.165 0.000 1.166 140 T CA -0.233 61.798 62.100 -0.114 0.000 1.007 140 T CB 1.182 70.103 68.868 0.087 0.000 1.219 140 T HN 0.551 nan 8.240 nan 0.000 0.506 141 D N -0.033 120.190 120.400 -0.296 0.000 3.041 141 D HA -0.124 4.516 4.640 -0.001 0.000 0.220 141 D C -0.271 175.909 176.300 -0.200 0.000 1.157 141 D CA 1.510 55.398 54.000 -0.187 0.000 0.876 141 D CB -2.089 38.731 40.800 0.033 0.000 1.107 141 D HN 0.497 nan 8.370 nan 0.000 0.422 142 F N 0.122 119.900 119.950 -0.287 0.000 2.371 142 F HA 0.549 5.076 4.527 -0.001 0.000 0.329 142 F C 0.939 176.632 175.800 -0.178 0.000 1.107 142 F CA -1.494 56.358 58.000 -0.248 0.000 1.137 142 F CB 0.628 39.387 39.000 -0.401 0.000 1.214 142 F HN -0.167 nan 8.300 nan 0.000 0.536 143 D N -0.252 120.185 120.400 0.062 0.000 2.377 143 D HA 0.155 4.795 4.640 -0.001 0.000 0.245 143 D C 0.326 176.654 176.300 0.048 0.000 1.196 143 D CA -0.718 53.277 54.000 -0.009 0.000 0.962 143 D CB 0.815 41.616 40.800 0.001 0.000 1.127 143 D HN 0.505 nan 8.370 nan 0.000 0.471 144 S N -0.507 115.169 115.700 -0.041 0.000 2.720 144 S HA -0.055 4.415 4.470 -0.001 0.000 0.222 144 S C 0.615 175.127 174.600 -0.147 0.000 0.958 144 S CA -0.038 58.090 58.200 -0.120 0.000 0.943 144 S CB -0.279 62.865 63.200 -0.094 0.000 0.779 144 S HN 0.404 nan 8.310 nan 0.000 0.526 145 Q N 1.130 120.901 119.800 -0.048 0.000 2.204 145 Q HA 0.179 4.519 4.340 -0.001 0.000 0.209 145 Q C -0.280 175.698 176.000 -0.038 0.000 0.861 145 Q CA 0.214 55.987 55.803 -0.049 0.000 0.971 145 Q CB 0.265 28.991 28.738 -0.018 0.000 1.095 145 Q HN 0.287 nan 8.270 nan 0.000 0.486 146 T N 1.277 115.812 114.554 -0.031 0.000 2.807 146 T HA 0.427 4.777 4.350 -0.001 0.000 0.279 146 T C -0.122 174.517 174.700 -0.103 0.000 0.993 146 T CA -0.686 61.377 62.100 -0.062 0.000 0.970 146 T CB 1.295 70.097 68.868 -0.110 0.000 0.950 146 T HN -0.023 nan 8.240 nan 0.000 0.441 147 N N 1.477 120.129 118.700 -0.080 0.000 2.361 147 N HA 0.506 5.246 4.740 -0.001 0.000 0.302 147 N C -0.985 174.515 175.510 -0.016 0.000 1.074 147 N CA -0.556 52.468 53.050 -0.044 0.000 0.850 147 N CB 2.108 40.582 38.487 -0.021 0.000 1.228 147 N HN 0.303 nan 8.380 nan 0.000 0.491 148 V N 1.567 121.504 119.914 0.038 0.000 2.257 148 V HA 0.255 4.375 4.120 -0.001 0.000 0.269 148 V C 0.404 176.558 176.094 0.100 0.000 1.040 148 V CA -0.616 61.746 62.300 0.103 0.000 0.813 148 V CB 0.344 32.281 31.823 0.190 0.000 1.065 148 V HN 0.538 nan 8.190 nan 0.000 0.457 149 S N 2.995 118.736 115.700 0.068 0.000 2.624 149 S HA 0.318 4.788 4.470 -0.001 0.000 0.263 149 S C 0.260 174.886 174.600 0.043 0.000 1.287 149 S CA -0.618 57.611 58.200 0.047 0.000 0.990 149 S CB 0.679 63.894 63.200 0.024 0.000 0.950 149 S HN 0.679 nan 8.310 nan 0.000 0.561 150 Q N 1.448 121.261 119.800 0.022 0.000 2.454 150 Q HA 0.172 4.512 4.340 -0.001 0.000 0.247 150 Q C 0.432 176.410 176.000 -0.037 0.000 1.028 150 Q CA -0.037 55.762 55.803 -0.007 0.000 0.910 150 Q CB 0.553 29.285 28.738 -0.011 0.000 1.276 150 Q HN 0.825 nan 8.270 nan 0.000 0.489 151 S N 0.684 116.335 115.700 -0.082 0.000 2.601 151 S HA 0.214 4.683 4.470 -0.001 0.000 0.271 151 S C 0.889 175.430 174.600 -0.098 0.000 1.305 151 S CA -0.712 57.425 58.200 -0.104 0.000 1.022 151 S CB 1.302 64.405 63.200 -0.161 0.000 0.940 151 S HN 0.400 nan 8.310 nan 0.000 0.525 152 K N 0.623 120.972 120.400 -0.084 0.000 2.147 152 K HA -0.026 4.294 4.320 -0.001 0.000 0.205 152 K C 0.553 177.093 176.600 -0.100 0.000 1.049 152 K CA 0.801 57.042 56.287 -0.076 0.000 0.936 152 K CB -0.396 32.068 32.500 -0.061 0.000 0.722 152 K HN 0.752 nan 8.250 nan 0.000 0.446 153 D N -0.275 120.046 120.400 -0.132 0.000 2.368 153 D HA -0.049 4.591 4.640 -0.001 0.000 0.240 153 D C 0.961 177.138 176.300 -0.206 0.000 1.169 153 D CA 0.229 54.134 54.000 -0.158 0.000 0.906 153 D CB 1.529 42.225 40.800 -0.174 0.000 1.187 153 D HN -0.078 nan 8.370 nan 0.000 0.435 154 S N 0.899 116.485 115.700 -0.189 0.000 2.348 154 S HA -0.147 4.323 4.470 -0.001 0.000 0.221 154 S C 0.466 174.871 174.600 -0.326 0.000 1.033 154 S CA 1.083 59.168 58.200 -0.191 0.000 1.010 154 S CB 0.117 63.238 63.200 -0.130 0.000 0.891 154 S HN 0.460 nan 8.310 nan 0.000 0.442 155 D N 1.006 121.159 120.400 -0.412 0.000 2.963 155 D HA 0.341 4.981 4.640 -0.001 0.000 0.361 155 D C -1.404 174.366 176.300 -0.884 0.000 1.317 155 D CA 0.006 53.599 54.000 -0.679 0.000 0.832 155 D CB 1.176 41.766 40.800 -0.349 0.000 1.135 155 D HN 0.086 nan 8.370 nan 0.000 0.476 156 V N 1.844 121.214 119.914 -0.905 0.000 2.376 156 V HA 0.288 4.407 4.120 -0.001 0.000 0.287 156 V C -0.860 174.693 176.094 -0.903 0.000 1.015 156 V CA -0.744 61.044 62.300 -0.852 0.000 0.834 156 V CB 0.886 32.434 31.823 -0.459 0.000 1.001 156 V HN 0.079 nan 8.190 nan 0.000 0.428 157 Y N 5.375 125.192 120.300 -0.805 0.000 2.335 157 Y HA 0.695 5.245 4.550 -0.001 0.000 0.339 157 Y C 0.212 175.684 175.900 -0.714 0.000 0.987 157 Y CA -0.909 56.655 58.100 -0.893 0.000 1.140 157 Y CB 1.186 38.714 38.460 -1.553 0.000 1.173 157 Y HN 0.439 nan 8.280 nan 0.000 0.486 158 I N 3.289 123.733 120.570 -0.210 0.000 2.499 158 I HA 0.344 4.513 4.170 -0.001 0.000 0.288 158 I C -0.245 175.946 176.117 0.123 0.000 1.048 158 I CA -0.953 60.336 61.300 -0.018 0.000 1.062 158 I CB 2.185 40.155 38.000 -0.049 0.000 1.238 158 I HN 0.572 nan 8.210 nan 0.000 0.426 159 T N 0.086 114.799 114.554 0.266 0.000 2.922 159 T HA 0.306 4.656 4.350 -0.001 0.000 0.285 159 T C -0.144 174.715 174.700 0.264 0.000 1.005 159 T CA -0.703 61.560 62.100 0.271 0.000 1.061 159 T CB 1.920 70.986 68.868 0.329 0.000 1.007 159 T HN 0.425 nan 8.240 nan 0.000 0.502 160 D N 0.772 121.304 120.400 0.220 0.000 2.363 160 D HA 0.165 4.805 4.640 -0.001 0.000 0.240 160 D C 0.494 176.950 176.300 0.259 0.000 1.236 160 D CA -0.418 53.715 54.000 0.221 0.000 0.927 160 D CB 0.661 41.574 40.800 0.188 0.000 1.150 160 D HN 0.757 nan 8.370 nan 0.000 0.458 161 K N -0.538 120.029 120.400 0.279 0.000 2.230 161 K HA 0.360 4.679 4.320 -0.001 0.000 0.253 161 K C -0.606 176.167 176.600 0.288 0.000 1.008 161 K CA -0.685 55.798 56.287 0.327 0.000 0.910 161 K CB 0.784 33.514 32.500 0.383 0.000 0.994 161 K HN 0.260 nan 8.250 nan 0.000 0.495 162 C N 1.511 120.948 119.300 0.229 0.000 2.783 162 C HA 0.466 4.926 4.460 -0.001 0.000 0.312 162 C C -1.283 173.760 174.990 0.088 0.000 1.182 162 C CA -0.595 58.515 59.018 0.154 0.000 1.432 162 C CB 1.618 29.437 27.740 0.132 0.000 1.933 162 C HN 0.641 nan 8.230 nan 0.000 0.473 163 V N 6.583 126.533 119.914 0.061 0.000 2.334 163 V HA 0.355 4.475 4.120 -0.001 0.000 0.281 163 V C 0.043 176.127 176.094 -0.017 0.000 1.016 163 V CA -0.503 61.802 62.300 0.007 0.000 0.832 163 V CB 1.117 32.947 31.823 0.011 0.000 0.999 163 V HN 0.737 nan 8.190 nan 0.000 0.439 164 L N 3.850 125.049 121.223 -0.041 0.000 2.418 164 L HA 0.529 4.868 4.340 -0.001 0.000 0.265 164 L C -0.218 176.625 176.870 -0.046 0.000 1.143 164 L CA 0.527 55.355 54.840 -0.019 0.000 0.809 164 L CB 1.481 43.544 42.059 0.007 0.000 1.124 164 L HN 0.777 nan 8.230 nan 0.000 0.456 165 D N 3.654 124.052 120.400 -0.004 0.000 2.472 165 D HA 0.183 4.823 4.640 -0.001 0.000 0.248 165 D C -0.364 175.966 176.300 0.050 0.000 1.271 165 D CA -0.298 53.699 54.000 -0.005 0.000 0.888 165 D CB 0.364 41.153 40.800 -0.019 0.000 1.337 165 D HN 0.359 nan 8.370 nan 0.000 0.526 166 M N 2.461 122.136 119.600 0.125 0.000 2.574 166 M HA 0.075 4.555 4.480 -0.001 0.000 0.349 166 M C 1.579 177.939 176.300 0.100 0.000 1.735 166 M CA 0.226 55.608 55.300 0.136 0.000 1.178 166 M CB 0.873 33.605 32.600 0.220 0.000 2.070 166 M HN 0.254 nan 8.290 nan 0.000 0.460 167 R N 1.756 122.291 120.500 0.057 0.000 2.056 167 R HA -0.105 4.235 4.340 -0.001 0.000 0.227 167 R C 2.294 178.618 176.300 0.039 0.000 1.149 167 R CA 2.062 58.186 56.100 0.040 0.000 0.937 167 R CB -0.067 30.248 30.300 0.024 0.000 0.835 167 R HN 0.826 nan 8.270 nan 0.000 0.430 168 S N -0.104 115.614 115.700 0.030 0.000 2.440 168 S HA -0.201 4.269 4.470 -0.001 0.000 0.240 168 S C 1.842 176.456 174.600 0.024 0.000 1.014 168 S CA 1.477 59.689 58.200 0.020 0.000 0.980 168 S CB -0.232 62.974 63.200 0.010 0.000 0.775 168 S HN 0.358 nan 8.310 nan 0.000 0.499 169 M N 0.489 120.115 119.600 0.043 0.000 2.492 169 M HA 0.114 4.594 4.480 -0.001 0.000 0.255 169 M C -0.412 175.940 176.300 0.087 0.000 1.139 169 M CA 0.272 55.603 55.300 0.052 0.000 1.096 169 M CB -0.022 32.605 32.600 0.045 0.000 1.360 169 M HN 0.085 nan 8.290 nan 0.000 0.480 170 D N 1.371 121.823 120.400 0.087 0.000 2.697 170 D HA -0.206 4.434 4.640 -0.001 0.000 0.238 170 D C -0.928 175.451 176.300 0.132 0.000 1.152 170 D CA 0.988 55.035 54.000 0.079 0.000 0.666 170 D CB -1.270 39.558 40.800 0.046 0.000 1.037 170 D HN 0.306 nan 8.370 nan 0.000 0.423 171 F N 0.372 120.311 119.950 -0.019 0.000 2.540 171 F HA 0.541 5.068 4.527 -0.001 0.000 0.317 171 F C -0.547 175.236 175.800 -0.029 0.000 1.104 171 F CA -0.664 57.322 58.000 -0.025 0.000 0.913 171 F CB 1.419 40.403 39.000 -0.026 0.000 1.170 171 F HN -0.276 nan 8.300 nan 0.000 0.450 172 K N 3.065 122.900 120.400 -0.943 0.000 2.375 172 K HA 0.748 5.067 4.320 -0.001 0.000 0.249 172 K C -1.471 174.495 176.600 -1.057 0.000 0.942 172 K CA -0.969 54.875 56.287 -0.738 0.000 0.806 172 K CB 2.281 34.563 32.500 -0.363 0.000 1.227 172 K HN 0.705 nan 8.250 nan 0.000 0.430 173 S N 0.917 116.274 115.700 -0.572 0.000 2.533 173 S HA 0.445 4.915 4.470 -0.001 0.000 0.271 173 S C -1.034 173.379 174.600 -0.312 0.000 1.143 173 S CA -1.193 56.754 58.200 -0.421 0.000 0.891 173 S CB 1.144 64.232 63.200 -0.187 0.000 1.105 173 S HN 0.473 nan 8.310 nan 0.000 0.468 174 N N 1.555 119.965 118.700 -0.483 0.000 2.493 174 N HA 0.737 5.477 4.740 -0.001 0.000 0.275 174 N C -0.412 174.725 175.510 -0.622 0.000 1.186 174 N CA -0.237 52.466 53.050 -0.580 0.000 0.978 174 N CB 1.679 39.579 38.487 -0.978 0.000 1.184 174 N HN 0.977 nan 8.380 nan 0.000 0.487 175 S N -1.380 114.174 115.700 -0.244 0.000 2.552 175 S HA 0.810 5.280 4.470 -0.001 0.000 0.272 175 S C -1.602 173.159 174.600 0.269 0.000 1.150 175 S CA -1.014 57.197 58.200 0.019 0.000 0.849 175 S CB 1.596 64.823 63.200 0.045 0.000 1.113 175 S HN 0.716 nan 8.310 nan 0.000 0.458 176 A N 1.210 124.248 122.820 0.364 0.000 2.486 176 A HA 0.806 5.126 4.320 -0.001 0.000 0.300 176 A C -1.089 176.822 177.584 0.545 0.000 1.048 176 A CA -0.780 51.532 52.037 0.458 0.000 0.696 176 A CB 1.650 20.982 19.000 0.552 0.000 1.278 176 A HN 1.234 nan 8.150 nan 0.000 0.405 177 V N 0.701 120.925 119.914 0.517 0.000 2.547 177 V HA 0.842 4.961 4.120 -0.001 0.000 0.299 177 V C 0.354 176.802 176.094 0.591 0.000 1.040 177 V CA 0.008 62.634 62.300 0.543 0.000 0.913 177 V CB 1.578 33.650 31.823 0.416 0.000 0.992 177 V HN 1.547 nan 8.190 nan 0.000 0.449 178 A N 4.399 127.556 122.820 0.561 0.000 2.429 178 A HA 0.835 5.155 4.320 -0.001 0.000 0.289 178 A C -1.379 176.531 177.584 0.544 0.000 1.043 178 A CA -0.590 51.651 52.037 0.340 0.000 0.722 178 A CB 1.083 19.977 19.000 -0.177 0.000 1.243 178 A HN 1.236 nan 8.150 nan 0.000 0.415 179 W N 1.513 122.841 121.300 0.046 0.000 3.033 179 W HA 0.858 5.517 4.660 -0.001 0.000 0.336 179 W C -0.594 175.586 176.519 -0.565 0.000 1.173 179 W CA -0.647 56.632 57.345 -0.110 0.000 1.185 179 W CB 1.316 30.809 29.460 0.055 0.000 1.425 179 W HN 1.000 nan 8.180 nan 0.000 0.536 180 S N 0.259 115.553 115.700 -0.676 0.000 2.588 180 S HA 0.261 4.730 4.470 -0.001 0.000 0.269 180 S C -0.536 173.972 174.600 -0.153 0.000 1.157 180 S CA -0.378 57.450 58.200 -0.619 0.000 0.824 180 S CB 0.972 63.482 63.200 -1.149 0.000 1.126 180 S HN 0.774 nan 8.310 nan 0.000 0.464 181 N N 1.314 119.985 118.700 -0.047 0.000 2.235 181 N HA 0.200 4.940 4.740 -0.001 0.000 0.209 181 N C -0.496 175.032 175.510 0.029 0.000 1.122 181 N CA -0.354 52.721 53.050 0.043 0.000 0.845 181 N CB 0.178 38.709 38.487 0.073 0.000 1.004 181 N HN 0.168 nan 8.380 nan 0.000 0.499 182 K N 0.352 120.747 120.400 -0.009 0.000 2.350 182 K HA 0.151 4.471 4.320 -0.001 0.000 0.279 182 K C 0.590 177.249 176.600 0.099 0.000 1.027 182 K CA -0.028 56.276 56.287 0.029 0.000 0.969 182 K CB 1.062 33.564 32.500 0.003 0.000 0.954 182 K HN 0.051 nan 8.250 nan 0.000 0.474 183 S N 1.367 117.110 115.700 0.071 0.000 2.481 183 S HA -0.112 4.358 4.470 -0.001 0.000 0.231 183 S C 1.000 175.645 174.600 0.075 0.000 0.996 183 S CA 1.106 59.349 58.200 0.073 0.000 0.942 183 S CB -0.020 63.208 63.200 0.046 0.000 0.768 183 S HN 0.661 nan 8.310 nan 0.000 0.520 184 D N -0.145 120.302 120.400 0.079 0.000 2.367 184 D HA -0.035 4.605 4.640 -0.001 0.000 0.207 184 D C 0.412 176.761 176.300 0.083 0.000 1.034 184 D CA -0.335 53.700 54.000 0.058 0.000 0.861 184 D CB -0.337 40.483 40.800 0.033 0.000 0.943 184 D HN 0.398 nan 8.370 nan 0.000 0.515 185 F N 2.580 122.518 119.950 -0.020 0.000 2.504 185 F HA 0.313 4.840 4.527 -0.001 0.000 0.365 185 F C -0.013 175.788 175.800 0.002 0.000 1.140 185 F CA -0.594 57.392 58.000 -0.025 0.000 1.077 185 F CB 0.165 39.149 39.000 -0.028 0.000 1.106 185 F HN -0.040 nan 8.300 nan 0.000 0.578 186 A N 5.263 127.822 122.820 -0.435 0.000 2.324 186 A HA 0.357 4.677 4.320 -0.001 0.000 0.330 186 A C 0.594 177.875 177.584 -0.504 0.000 1.165 186 A CA -0.738 51.075 52.037 -0.373 0.000 0.813 186 A CB 0.698 19.594 19.000 -0.172 0.000 1.197 186 A HN 0.978 nan 8.150 nan 0.000 0.484 187 c N 1.505 119.913 118.600 -0.319 0.000 2.437 187 c HA 0.047 4.617 4.570 -0.001 0.000 0.283 187 c C 2.793 176.952 174.090 0.115 0.000 1.424 187 c CA 1.168 57.416 56.329 -0.135 0.000 1.782 187 c CB -1.636 40.877 42.510 0.004 0.000 1.833 187 c HN 0.909 nan 8.230 nan 0.000 0.532 188 A N 1.967 124.823 122.820 0.060 0.000 2.014 188 A HA -0.095 4.225 4.320 -0.001 0.000 0.218 188 A C 1.579 179.097 177.584 -0.109 0.000 1.163 188 A CA 1.543 53.611 52.037 0.050 0.000 0.652 188 A CB -0.392 18.544 19.000 -0.107 0.000 0.808 188 A HN 0.837 nan 8.150 nan 0.000 0.449 189 N N -1.443 117.188 118.700 -0.116 0.000 2.365 189 N HA 0.383 5.123 4.740 -0.001 0.000 0.257 189 N C 0.857 176.289 175.510 -0.129 0.000 1.287 189 N CA 0.609 53.583 53.050 -0.128 0.000 0.882 189 N CB 0.668 39.072 38.487 -0.137 0.000 1.250 189 N HN 0.211 nan 8.380 nan 0.000 0.507 190 A N 0.573 123.307 122.820 -0.143 0.000 1.903 190 A HA 0.189 4.509 4.320 -0.001 0.000 0.213 190 A C 0.932 178.349 177.584 -0.279 0.000 1.185 190 A CA 0.612 52.494 52.037 -0.259 0.000 0.628 190 A CB -0.481 18.258 19.000 -0.434 0.000 0.830 190 A HN 0.226 nan 8.150 nan 0.000 0.446 191 F N 0.501 120.416 119.950 -0.059 0.000 2.645 191 F HA 0.159 4.685 4.527 -0.001 0.000 0.300 191 F C 1.669 177.396 175.800 -0.121 0.000 1.115 191 F CA -0.452 57.474 58.000 -0.123 0.000 1.355 191 F CB -0.090 38.719 39.000 -0.317 0.000 1.026 191 F HN 0.134 nan 8.300 nan 0.000 0.536 192 N N 0.875 119.588 118.700 0.023 0.000 2.096 192 N HA -0.293 4.447 4.740 -0.001 0.000 0.195 192 N C 1.183 176.683 175.510 -0.018 0.000 1.017 192 N CA 1.228 54.268 53.050 -0.016 0.000 0.870 192 N CB -0.482 37.977 38.487 -0.046 0.000 1.024 192 N HN 0.353 nan 8.380 nan 0.000 0.434 193 N N 0.820 119.509 118.700 -0.019 0.000 2.542 193 N HA 0.016 4.755 4.740 -0.001 0.000 0.234 193 N C -0.960 174.548 175.510 -0.003 0.000 1.257 193 N CA 0.123 53.162 53.050 -0.018 0.000 0.883 193 N CB 0.126 38.595 38.487 -0.030 0.000 1.197 193 N HN 0.024 nan 8.380 nan 0.000 0.488 194 S N 0.066 115.764 115.700 -0.003 0.000 2.546 194 S HA 0.430 4.900 4.470 -0.001 0.000 0.274 194 S C -0.304 174.279 174.600 -0.030 0.000 1.121 194 S CA -0.605 57.589 58.200 -0.009 0.000 0.887 194 S CB 1.870 65.070 63.200 -0.001 0.000 1.094 194 S HN 0.138 nan 8.310 nan 0.000 0.474 195 I N 3.922 124.476 120.570 -0.026 0.000 2.278 195 I HA 0.333 4.503 4.170 -0.001 0.000 0.296 195 I C -0.199 175.901 176.117 -0.030 0.000 1.121 195 I CA -0.065 61.220 61.300 -0.024 0.000 1.267 195 I CB -0.460 37.531 38.000 -0.016 0.000 1.447 195 I HN 0.465 nan 8.210 nan 0.000 0.509 196 I N 4.401 124.951 120.570 -0.034 0.000 2.646 196 I HA 0.635 4.805 4.170 -0.001 0.000 0.299 196 I C -2.380 173.752 176.117 0.026 0.000 1.036 196 I CA -2.613 58.674 61.300 -0.022 0.000 1.074 196 I CB 1.404 39.322 38.000 -0.135 0.000 1.258 196 I HN 0.167 nan 8.210 nan 0.000 0.430 197 P HA 0.005 nan 4.420 nan 0.000 0.260 197 P C -0.064 177.284 177.300 0.080 0.000 1.172 197 P CA 0.352 63.497 63.100 0.076 0.000 0.760 197 P CB 0.640 32.404 31.700 0.107 0.000 0.773 198 E N 1.265 121.501 120.200 0.061 0.000 2.516 198 E HA -0.115 4.234 4.350 -0.001 0.000 0.199 198 E C 0.701 177.351 176.600 0.084 0.000 1.069 198 E CA 0.488 56.925 56.400 0.061 0.000 0.876 198 E CB 0.057 29.778 29.700 0.034 0.000 0.843 198 E HN 0.537 nan 8.360 nan 0.000 0.530 199 D N -0.447 120.009 120.400 0.093 0.000 2.427 199 D HA -0.019 4.621 4.640 -0.001 0.000 0.224 199 D C -0.163 176.227 176.300 0.149 0.000 1.157 199 D CA -0.109 53.955 54.000 0.108 0.000 0.828 199 D CB -0.076 40.772 40.800 0.080 0.000 0.974 199 D HN -0.242 nan 8.370 nan 0.000 0.498 200 T N 1.454 116.112 114.554 0.172 0.000 2.870 200 T HA 0.064 4.414 4.350 -0.001 0.000 0.300 200 T C -0.353 174.477 174.700 0.218 0.000 0.989 200 T CA -0.306 61.898 62.100 0.173 0.000 1.139 200 T CB 0.214 69.165 68.868 0.139 0.000 0.920 200 T HN 0.075 nan 8.240 nan 0.000 0.537 201 F N 4.678 124.607 119.950 -0.034 0.000 2.471 201 F HA 0.384 4.911 4.527 -0.001 0.000 0.365 201 F C -0.748 174.940 175.800 -0.187 0.000 1.095 201 F CA -1.598 56.377 58.000 -0.042 0.000 1.174 201 F CB -0.247 38.727 39.000 -0.043 0.000 1.105 201 F HN 0.458 nan 8.300 nan 0.000 0.535 202 F N 8.076 127.705 119.950 -0.535 0.000 2.307 202 F HA 0.351 4.878 4.527 -0.001 0.000 0.369 202 F C -1.815 173.578 175.800 -0.678 0.000 1.076 202 F CA -2.012 55.679 58.000 -0.515 0.000 1.149 202 F CB 0.296 39.147 39.000 -0.247 0.000 1.410 202 F HN 0.367 nan 8.300 nan 0.000 0.481 203 P HA 0.160 nan 4.420 nan 0.000 0.271 203 P C -0.415 176.820 177.300 -0.109 0.000 1.216 203 P CA -0.070 62.782 63.100 -0.414 0.000 0.771 203 P CB 1.432 32.981 31.700 -0.251 0.000 0.864 204 S N 0.000 115.675 115.700 -0.042 0.000 2.498 204 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 204 S CA 0.000 58.200 58.200 0.000 0.000 1.107 204 S CB 0.000 63.201 63.200 0.002 0.000 0.593 204 S HN 0.000 nan 8.310 nan 0.000 0.517