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 2vre_1_C DATA FIRST_RESID 22 DATA SEQUENCE SMAPDHSYES LRVTSAQKHV LHVQLNRPNK RNAMNKVFWR EMVECFNKIS DATA SEQUENCE RDADCRAVVI SGAGKMFTAG IDLMDMASDI LQPKGDDVAR ISWYLRDIIT DATA SEQUENCE RYQETFNVIE RCPKPVIAAV HGGCIGGGVD LVTACDIRYC AQDAFFQVKE DATA SEQUENCE VDVGLAADVG TLQRLPKVIG NQSLVNELAF TARKMMADEA LGSGLVSRVF DATA SEQUENCE PDKEVMLDAA LALAAEISSK SPVAVQSTKV NLLYSRDHSV AESLNYVASW DATA SEQUENCE NMSMLQTQDL V 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.606 174.600 0.011 0.000 1.055 22 S CA 0.000 58.205 58.200 0.008 0.000 1.107 22 S CB 0.000 63.202 63.200 0.003 0.000 0.593 23 M N 1.790 121.394 119.600 0.006 0.000 2.290 23 M HA 0.626 5.124 4.480 0.029 0.000 0.356 23 M C 0.748 177.060 176.300 0.020 0.000 1.448 23 M CA 0.621 55.925 55.300 0.007 0.000 0.993 23 M CB -1.728 30.871 32.600 -0.002 0.000 1.934 23 M HN 2.119 nan 8.290 nan 0.000 0.461 24 A N 6.503 129.348 122.820 0.041 0.000 2.454 24 A HA 0.615 4.952 4.320 0.029 0.000 0.260 24 A C -0.712 176.925 177.584 0.087 0.000 1.106 24 A CA -0.947 51.145 52.037 0.092 0.000 0.780 24 A CB -0.263 18.831 19.000 0.156 0.000 1.044 24 A HN 0.875 nan 8.150 nan 0.000 0.498 25 P HA -0.091 nan 4.420 nan 0.000 0.222 25 P C 0.477 177.731 177.300 -0.077 0.000 1.153 25 P CA 1.024 64.113 63.100 -0.017 0.000 0.798 25 P CB 0.282 31.971 31.700 -0.019 0.000 0.796 26 D N -1.032 119.293 120.400 -0.125 0.000 2.363 26 D HA -0.068 4.589 4.640 0.029 0.000 0.226 26 D C -0.013 175.995 176.300 -0.487 0.000 1.020 26 D CA 0.487 54.303 54.000 -0.307 0.000 0.892 26 D CB -0.291 40.283 40.800 -0.376 0.000 0.900 26 D HN 0.197 nan 8.370 nan 0.000 0.531 27 H N -0.213 118.753 119.070 -0.172 0.000 2.786 27 H HA 0.328 4.902 4.556 0.029 0.000 0.284 27 H C -0.909 174.077 175.328 -0.570 0.000 1.104 27 H CA -0.330 55.515 56.048 -0.339 0.000 1.339 27 H CB 1.014 30.764 29.762 -0.020 0.000 1.427 27 H HN -0.141 nan 8.280 nan 0.000 0.497 28 S N 4.456 119.655 115.700 -0.835 0.000 2.707 28 S HA 0.538 5.025 4.470 0.029 0.000 0.312 28 S C -1.484 172.710 174.600 -0.676 0.000 1.116 28 S CA -0.489 57.377 58.200 -0.556 0.000 1.078 28 S CB 0.118 63.144 63.200 -0.289 0.000 0.997 28 S HN 0.361 nan 8.310 nan 0.000 0.477 29 Y N 1.799 122.100 120.300 0.003 0.000 2.524 29 Y HA 0.430 4.990 4.550 0.016 0.000 0.347 29 Y C 1.200 177.097 175.900 -0.005 0.000 1.005 29 Y CA -1.118 56.979 58.100 -0.004 0.000 1.025 29 Y CB 1.198 39.649 38.460 -0.016 0.000 1.275 29 Y HN 0.563 nan 8.280 nan 0.000 0.460 30 E N 0.497 120.800 120.200 0.171 0.000 2.072 30 E HA -0.133 4.234 4.350 0.029 0.000 0.191 30 E C 1.348 177.998 176.600 0.084 0.000 0.985 30 E CA 1.897 58.355 56.400 0.097 0.000 0.801 30 E CB 0.164 29.914 29.700 0.083 0.000 0.750 30 E HN 0.640 nan 8.360 nan 0.000 0.452 31 S N -0.649 115.110 115.700 0.098 0.000 2.512 31 S HA 0.189 4.676 4.470 0.029 0.000 0.216 31 S C 0.603 175.227 174.600 0.040 0.000 1.006 31 S CA -0.346 57.892 58.200 0.064 0.000 0.915 31 S CB 0.319 63.585 63.200 0.110 0.000 0.824 31 S HN -0.038 nan 8.310 nan 0.000 0.497 32 L N 1.285 122.539 121.223 0.052 0.000 2.370 32 L HA 0.623 4.980 4.340 0.029 0.000 0.266 32 L C -0.282 176.626 176.870 0.064 0.000 1.002 32 L CA -0.882 53.956 54.840 -0.004 0.000 0.818 32 L CB 2.209 44.169 42.059 -0.165 0.000 1.325 32 L HN 0.062 nan 8.230 nan 0.000 0.418 33 R N 1.745 122.230 120.500 -0.026 0.000 2.439 33 R HA 0.678 5.036 4.340 0.029 0.000 0.310 33 R C -1.825 174.413 176.300 -0.103 0.000 0.955 33 R CA -0.470 55.610 56.100 -0.033 0.000 0.853 33 R CB 1.793 32.054 30.300 -0.066 0.000 1.171 33 R HN 0.442 nan 8.270 nan 0.000 0.449 34 V N 4.046 123.930 119.914 -0.051 0.000 2.409 34 V HA 0.451 4.589 4.120 0.029 0.000 0.291 34 V C -0.041 176.013 176.094 -0.068 0.000 1.020 34 V CA -0.631 61.597 62.300 -0.119 0.000 0.848 34 V CB 1.571 33.269 31.823 -0.208 0.000 0.990 34 V HN 0.958 nan 8.190 nan 0.000 0.430 35 T N 0.682 115.201 114.554 -0.057 0.000 2.907 35 T HA 0.537 4.904 4.350 0.029 0.000 0.292 35 T C -0.184 174.533 174.700 0.030 0.000 1.043 35 T CA -0.736 61.367 62.100 0.005 0.000 1.003 35 T CB 1.796 70.684 68.868 0.033 0.000 1.084 35 T HN 0.367 nan 8.240 nan 0.000 0.483 36 S N 0.809 116.526 115.700 0.028 0.000 2.455 36 S HA 0.503 4.990 4.470 0.029 0.000 0.278 36 S C 1.175 175.792 174.600 0.028 0.000 1.216 36 S CA -0.314 57.901 58.200 0.025 0.000 1.055 36 S CB 0.455 63.661 63.200 0.010 0.000 0.939 36 S HN 0.920 nan 8.310 nan 0.000 0.494 37 A N 3.215 126.054 122.820 0.031 0.000 2.035 37 A HA 0.543 4.880 4.320 0.029 0.000 0.208 37 A C 0.953 178.530 177.584 -0.011 0.000 1.206 37 A CA 0.813 52.859 52.037 0.014 0.000 0.773 37 A CB -0.202 18.798 19.000 0.000 0.000 0.878 37 A HN 0.865 nan 8.150 nan 0.000 0.469 38 Q N -0.895 118.899 119.800 -0.010 0.000 2.707 38 Q HA 0.609 4.966 4.340 0.029 0.000 0.307 38 Q C -0.509 175.468 176.000 -0.038 0.000 0.934 38 Q CA -0.285 55.505 55.803 -0.021 0.000 0.753 38 Q CB 0.277 29.006 28.738 -0.015 0.000 1.478 38 Q HN 0.477 nan 8.270 nan 0.000 0.458 39 K N 0.627 120.979 120.400 -0.079 0.000 2.489 39 K HA 0.120 4.457 4.320 0.029 0.000 0.278 39 K C -0.472 176.042 176.600 -0.143 0.000 1.000 39 K CA 0.885 57.048 56.287 -0.207 0.000 1.012 39 K CB -0.025 32.294 32.500 -0.300 0.000 0.903 39 K HN 0.905 nan 8.250 nan 0.000 0.485 40 H N -0.876 118.206 119.070 0.019 0.000 3.631 40 H HA -0.164 4.409 4.556 0.028 0.000 0.202 40 H C -0.725 174.616 175.328 0.021 0.000 1.029 40 H CA 0.976 57.038 56.048 0.023 0.000 1.208 40 H CB -1.751 28.024 29.762 0.022 0.000 1.124 40 H HN 0.263 nan 8.280 nan 0.000 0.329 41 V N 2.068 122.035 119.914 0.088 0.000 2.417 41 V HA 0.391 4.528 4.120 0.029 0.000 0.291 41 V C 0.723 176.845 176.094 0.046 0.000 1.024 41 V CA -0.577 61.759 62.300 0.061 0.000 0.861 41 V CB 2.424 34.267 31.823 0.034 0.000 0.985 41 V HN 0.069 nan 8.190 nan 0.000 0.436 42 L N 4.445 125.695 121.223 0.045 0.000 2.309 42 L HA 0.538 4.896 4.340 0.029 0.000 0.282 42 L C -0.047 176.866 176.870 0.072 0.000 1.036 42 L CA -0.499 54.359 54.840 0.029 0.000 0.806 42 L CB 1.297 43.340 42.059 -0.027 0.000 1.220 42 L HN 0.678 nan 8.230 nan 0.000 0.429 43 H N 3.132 122.171 119.070 -0.052 0.000 2.595 43 H HA 0.430 5.004 4.556 0.030 0.000 0.313 43 H C -1.395 173.892 175.328 -0.069 0.000 1.023 43 H CA -0.802 55.219 56.048 -0.044 0.000 1.218 43 H CB 1.547 31.292 29.762 -0.028 0.000 1.403 43 H HN 0.288 nan 8.280 nan 0.000 0.477 44 V N 6.346 126.190 119.914 -0.116 0.000 2.350 44 V HA 0.130 4.268 4.120 0.029 0.000 0.276 44 V C 0.015 175.943 176.094 -0.276 0.000 1.028 44 V CA -0.367 61.792 62.300 -0.235 0.000 0.860 44 V CB 1.294 32.984 31.823 -0.222 0.000 0.990 44 V HN 0.776 nan 8.190 nan 0.000 0.453 45 Q N 3.747 123.337 119.800 -0.350 0.000 2.322 45 Q HA 0.486 4.843 4.340 0.029 0.000 0.265 45 Q C -1.240 174.660 176.000 -0.168 0.000 0.985 45 Q CA -1.024 54.610 55.803 -0.281 0.000 0.849 45 Q CB 1.735 30.256 28.738 -0.361 0.000 1.274 45 Q HN 0.570 nan 8.270 nan 0.000 0.449 46 L N 3.725 124.850 121.223 -0.163 0.000 2.513 46 L HA 0.051 4.408 4.340 0.029 0.000 0.272 46 L C 0.443 177.224 176.870 -0.148 0.000 1.187 46 L CA 0.794 55.527 54.840 -0.178 0.000 0.895 46 L CB 0.106 41.959 42.059 -0.343 0.000 1.147 46 L HN 0.567 nan 8.230 nan 0.000 0.483 47 N N 2.778 121.415 118.700 -0.104 0.000 2.599 47 N HA 0.221 4.978 4.740 0.029 0.000 0.309 47 N C -0.462 175.012 175.510 -0.059 0.000 1.743 47 N CA -0.193 52.814 53.050 -0.071 0.000 0.918 47 N CB 0.224 38.685 38.487 -0.043 0.000 1.339 47 N HN 0.445 nan 8.380 nan 0.000 0.493 48 R N 0.571 121.017 120.500 -0.089 0.000 3.026 48 R HA 0.269 4.627 4.340 0.029 0.000 0.317 48 R C -1.728 174.528 176.300 -0.075 0.000 1.278 48 R CA -1.301 54.755 56.100 -0.073 0.000 1.407 48 R CB 0.996 31.244 30.300 -0.086 0.000 1.368 48 R HN 0.219 nan 8.270 nan 0.000 0.612 49 P HA -0.175 nan 4.420 nan 0.000 0.218 49 P C 0.330 177.610 177.300 -0.033 0.000 1.148 49 P CA 1.186 64.260 63.100 -0.043 0.000 0.822 49 P CB 0.307 31.994 31.700 -0.020 0.000 0.784 50 N N 0.115 118.799 118.700 -0.027 0.000 2.289 50 N HA -0.093 4.664 4.740 0.029 0.000 0.184 50 N C 1.108 176.604 175.510 -0.024 0.000 1.016 50 N CA 1.025 54.063 53.050 -0.019 0.000 0.872 50 N CB -0.210 38.270 38.487 -0.012 0.000 0.973 50 N HN 0.269 nan 8.380 nan 0.000 0.433 51 K N 0.674 121.051 120.400 -0.038 0.000 2.593 51 K HA 0.234 4.572 4.320 0.029 0.000 0.208 51 K C -0.222 176.337 176.600 -0.068 0.000 1.051 51 K CA -0.300 55.961 56.287 -0.044 0.000 1.111 51 K CB 0.774 33.248 32.500 -0.043 0.000 0.849 51 K HN 0.085 nan 8.250 nan 0.000 0.479 52 R N 1.583 122.041 120.500 -0.070 0.000 3.502 52 R HA -0.195 4.163 4.340 0.029 0.000 0.266 52 R C -0.626 175.579 176.300 -0.158 0.000 1.077 52 R CA 0.479 56.521 56.100 -0.096 0.000 0.718 52 R CB -1.925 28.329 30.300 -0.076 0.000 1.120 52 R HN 0.398 nan 8.270 nan 0.000 0.457 53 N N -2.693 115.902 118.700 -0.175 0.000 2.708 53 N HA -0.210 4.548 4.740 0.029 0.000 0.249 53 N C 0.106 175.421 175.510 -0.324 0.000 1.097 53 N CA 1.400 54.291 53.050 -0.264 0.000 0.710 53 N CB -1.053 37.224 38.487 -0.349 0.000 1.032 53 N HN 0.656 nan 8.380 nan 0.000 0.551 54 A N 0.180 122.867 122.820 -0.223 0.000 2.531 54 A HA 0.285 4.622 4.320 0.029 0.000 0.236 54 A C 1.006 178.418 177.584 -0.287 0.000 1.062 54 A CA 0.204 52.120 52.037 -0.202 0.000 0.760 54 A CB 0.195 19.138 19.000 -0.095 0.000 0.995 54 A HN 0.318 nan 8.150 nan 0.000 0.501 55 M N 4.088 123.489 119.600 -0.331 0.000 2.319 55 M HA 0.138 4.635 4.480 0.029 0.000 0.343 55 M C 0.123 176.417 176.300 -0.010 0.000 1.364 55 M CA -0.461 54.531 55.300 -0.513 0.000 1.292 55 M CB -0.160 31.953 32.600 -0.813 0.000 1.432 55 M HN 0.862 nan 8.290 nan 0.000 0.448 56 N N 2.577 121.303 118.700 0.043 0.000 2.491 56 N HA 0.316 5.074 4.740 0.029 0.000 0.279 56 N C 0.266 176.002 175.510 0.377 0.000 1.236 56 N CA -0.701 52.474 53.050 0.209 0.000 0.982 56 N CB 0.761 39.320 38.487 0.119 0.000 1.194 56 N HN 0.311 nan 8.380 nan 0.000 0.582 57 K N -0.678 119.927 120.400 0.342 0.000 2.074 57 K HA -0.159 4.178 4.320 0.029 0.000 0.209 57 K C 1.654 178.442 176.600 0.313 0.000 1.048 57 K CA 1.968 58.480 56.287 0.375 0.000 0.926 57 K CB -0.507 32.140 32.500 0.246 0.000 0.713 57 K HN 0.494 nan 8.250 nan 0.000 0.444 58 V N -0.265 119.773 119.914 0.207 0.000 2.407 58 V HA -0.222 3.916 4.120 0.029 0.000 0.248 58 V C 1.947 178.095 176.094 0.091 0.000 1.055 58 V CA 1.565 63.948 62.300 0.139 0.000 1.049 58 V CB -0.823 31.066 31.823 0.110 0.000 0.662 58 V HN 0.248 nan 8.190 nan 0.000 0.455 59 F N 1.116 121.026 119.950 -0.066 0.000 2.091 59 F HA -0.149 4.402 4.527 0.041 0.000 0.299 59 F C 1.843 177.480 175.800 -0.271 0.000 1.103 59 F CA 2.145 60.000 58.000 -0.242 0.000 1.228 59 F CB -0.643 38.095 39.000 -0.436 0.000 0.984 59 F HN 0.292 nan 8.300 nan 0.000 0.477 60 W N 0.623 121.750 121.300 -0.288 0.000 2.363 60 W HA -0.079 4.592 4.660 0.018 0.000 0.296 60 W C 2.803 179.126 176.519 -0.326 0.000 1.212 60 W CA 1.583 58.663 57.345 -0.441 0.000 1.260 60 W CB -0.630 28.608 29.460 -0.369 0.000 1.131 60 W HN -0.037 nan 8.180 nan 0.000 0.530 61 R N 0.997 121.515 120.500 0.029 0.000 2.119 61 R HA -0.087 4.271 4.340 0.029 0.000 0.222 61 R C 1.630 177.887 176.300 -0.072 0.000 1.088 61 R CA 1.469 57.577 56.100 0.014 0.000 0.984 61 R CB -0.234 30.111 30.300 0.075 0.000 0.884 61 R HN 0.203 nan 8.270 nan 0.000 0.447 62 E N -0.039 120.059 120.200 -0.170 0.000 2.158 62 E HA -0.109 4.258 4.350 0.029 0.000 0.191 62 E C 1.998 178.327 176.600 -0.452 0.000 0.982 62 E CA 0.616 56.853 56.400 -0.271 0.000 0.823 62 E CB 0.077 29.614 29.700 -0.271 0.000 0.766 62 E HN 0.229 nan 8.360 nan 0.000 0.468 63 M N 0.612 119.923 119.600 -0.482 0.000 2.080 63 M HA -0.145 4.352 4.480 0.029 0.000 0.260 63 M C 2.386 178.789 176.300 0.171 0.000 1.068 63 M CA 1.196 56.340 55.300 -0.260 0.000 1.109 63 M CB -0.662 31.736 32.600 -0.335 0.000 1.342 63 M HN 0.029 nan 8.290 nan 0.000 0.405 64 V N 0.115 120.047 119.914 0.030 0.000 2.287 64 V HA -0.286 3.851 4.120 0.029 0.000 0.248 64 V C 2.349 178.505 176.094 0.104 0.000 1.053 64 V CA 2.221 64.575 62.300 0.090 0.000 1.027 64 V CB -0.839 30.994 31.823 0.016 0.000 0.646 64 V HN 0.536 nan 8.190 nan 0.000 0.447 65 E N -0.729 119.493 120.200 0.037 0.000 2.058 65 E HA -0.301 4.066 4.350 0.029 0.000 0.194 65 E C 2.344 179.006 176.600 0.103 0.000 0.997 65 E CA 2.031 58.480 56.400 0.081 0.000 0.801 65 E CB -0.367 29.411 29.700 0.131 0.000 0.746 65 E HN 0.624 nan 8.360 nan 0.000 0.450 66 C N -0.130 119.135 119.300 -0.058 0.000 2.442 66 C HA -0.149 4.328 4.460 0.029 0.000 0.279 66 C C 2.439 177.397 174.990 -0.054 0.000 1.237 66 C CA 1.027 59.992 59.018 -0.089 0.000 1.722 66 C CB -1.475 25.895 27.740 -0.616 0.000 2.056 66 C HN 0.572 nan 8.230 nan 0.000 0.469 67 F N 1.984 121.926 119.950 -0.013 0.000 2.046 67 F HA -0.123 4.415 4.527 0.018 0.000 0.297 67 F C 2.424 178.256 175.800 0.053 0.000 1.123 67 F CA 2.237 60.245 58.000 0.014 0.000 1.199 67 F CB -1.083 37.909 39.000 -0.013 0.000 0.972 67 F HN 0.254 nan 8.300 nan 0.000 0.474 68 N N 0.556 119.403 118.700 0.246 0.000 2.137 68 N HA -0.182 4.575 4.740 0.029 0.000 0.190 68 N C 1.696 177.288 175.510 0.137 0.000 1.017 68 N CA 1.312 54.458 53.050 0.160 0.000 0.859 68 N CB -0.435 38.124 38.487 0.119 0.000 1.002 68 N HN 0.359 nan 8.380 nan 0.000 0.428 69 K N 0.658 121.147 120.400 0.148 0.000 2.002 69 K HA -0.002 4.335 4.320 0.029 0.000 0.209 69 K C 2.138 178.834 176.600 0.159 0.000 1.048 69 K CA 0.914 57.282 56.287 0.134 0.000 0.930 69 K CB -0.205 32.377 32.500 0.135 0.000 0.714 69 K HN 0.142 nan 8.250 nan 0.000 0.438 70 I N 1.041 121.727 120.570 0.195 0.000 2.264 70 I HA -0.295 3.893 4.170 0.029 0.000 0.248 70 I C 2.099 178.295 176.117 0.131 0.000 1.111 70 I CA 1.064 62.457 61.300 0.155 0.000 1.382 70 I CB -0.251 37.803 38.000 0.091 0.000 1.060 70 I HN 0.082 nan 8.210 nan 0.000 0.418 71 S N 0.387 116.169 115.700 0.137 0.000 2.399 71 S HA -0.118 4.369 4.470 0.029 0.000 0.231 71 S C 1.832 176.494 174.600 0.102 0.000 1.022 71 S CA 1.167 59.440 58.200 0.122 0.000 0.983 71 S CB -0.226 63.049 63.200 0.125 0.000 0.803 71 S HN 0.437 nan 8.310 nan 0.000 0.480 72 R N 0.786 121.344 120.500 0.096 0.000 2.359 72 R HA 0.172 4.529 4.340 0.029 0.000 0.231 72 R C -0.379 175.964 176.300 0.072 0.000 0.913 72 R CA 0.013 56.159 56.100 0.076 0.000 1.075 72 R CB 0.192 30.531 30.300 0.065 0.000 1.087 72 R HN 0.098 nan 8.270 nan 0.000 0.515 73 D N 0.452 120.904 120.400 0.086 0.000 2.456 73 D HA 0.166 4.824 4.640 0.029 0.000 0.219 73 D C 0.838 177.187 176.300 0.082 0.000 1.126 73 D CA -0.252 53.800 54.000 0.087 0.000 0.890 73 D CB 1.239 42.108 40.800 0.115 0.000 1.025 73 D HN 0.126 nan 8.370 nan 0.000 0.511 74 A N 3.537 126.398 122.820 0.068 0.000 2.024 74 A HA -0.204 4.133 4.320 0.029 0.000 0.220 74 A C 1.804 179.432 177.584 0.074 0.000 1.164 74 A CA 1.481 53.553 52.037 0.058 0.000 0.643 74 A CB -0.161 18.867 19.000 0.047 0.000 0.806 74 A HN 0.569 nan 8.150 nan 0.000 0.451 75 D N -1.525 118.941 120.400 0.110 0.000 2.277 75 D HA -0.043 4.614 4.640 0.029 0.000 0.208 75 D C 0.624 177.074 176.300 0.251 0.000 0.962 75 D CA 0.568 54.684 54.000 0.192 0.000 0.865 75 D CB -0.116 40.773 40.800 0.149 0.000 0.939 75 D HN 0.352 nan 8.370 nan 0.000 0.510 76 C N 0.693 120.084 119.300 0.152 0.000 2.435 76 C HA 0.470 4.948 4.460 0.029 0.000 0.375 76 C C 1.323 176.369 174.990 0.093 0.000 1.281 76 C CA -0.484 58.614 59.018 0.135 0.000 1.963 76 C CB -0.272 27.531 27.740 0.106 0.000 2.490 76 C HN 0.296 nan 8.230 nan 0.000 0.557 77 R N 2.980 123.535 120.500 0.092 0.000 2.394 77 R HA 0.431 4.788 4.340 0.029 0.000 0.220 77 R C 0.161 176.490 176.300 0.048 0.000 0.887 77 R CA 0.372 56.496 56.100 0.039 0.000 1.034 77 R CB 0.615 30.906 30.300 -0.015 0.000 1.179 77 R HN 0.753 nan 8.270 nan 0.000 0.561 78 A N 0.338 123.194 122.820 0.060 0.000 2.612 78 A HA 0.618 4.956 4.320 0.029 0.000 0.293 78 A C -1.420 176.192 177.584 0.046 0.000 1.075 78 A CA -0.557 51.507 52.037 0.045 0.000 0.680 78 A CB 1.738 20.755 19.000 0.029 0.000 1.279 78 A HN -0.075 nan 8.150 nan 0.000 0.411 79 V N 0.543 120.483 119.914 0.042 0.000 2.735 79 V HA 0.673 4.810 4.120 0.029 0.000 0.310 79 V C -0.534 175.587 176.094 0.045 0.000 1.061 79 V CA -0.666 61.662 62.300 0.047 0.000 0.913 79 V CB 1.770 33.628 31.823 0.059 0.000 1.005 79 V HN 0.777 nan 8.190 nan 0.000 0.428 80 V N 5.038 124.993 119.914 0.070 0.000 2.495 80 V HA 0.563 4.700 4.120 0.029 0.000 0.298 80 V C -0.409 175.808 176.094 0.206 0.000 1.031 80 V CA -0.426 61.926 62.300 0.088 0.000 0.871 80 V CB 1.863 33.691 31.823 0.007 0.000 0.988 80 V HN 0.689 nan 8.190 nan 0.000 0.432 81 I N 4.401 125.094 120.570 0.205 0.000 2.406 81 I HA 0.647 4.834 4.170 0.029 0.000 0.290 81 I C 0.167 176.514 176.117 0.384 0.000 0.999 81 I CA -0.007 61.452 61.300 0.264 0.000 1.124 81 I CB 1.958 40.128 38.000 0.282 0.000 1.289 81 I HN 0.781 nan 8.210 nan 0.000 0.441 82 S N 3.746 119.675 115.700 0.381 0.000 2.732 82 S HA 0.894 5.381 4.470 0.029 0.000 0.293 82 S C -0.480 174.240 174.600 0.200 0.000 1.159 82 S CA -0.852 57.624 58.200 0.459 0.000 0.847 82 S CB 1.933 65.397 63.200 0.441 0.000 1.169 82 S HN 0.719 nan 8.310 nan 0.000 0.501 83 G N -0.274 108.658 108.800 0.220 0.000 2.513 83 G HA2 0.685 4.662 3.960 0.029 0.000 0.317 83 G HA3 0.685 4.662 3.960 0.029 0.000 0.317 83 G C -0.293 174.686 174.900 0.133 0.000 1.277 83 G CA -0.590 44.496 45.100 -0.024 0.000 0.955 83 G HN 1.097 nan 8.290 nan 0.000 0.484 84 A N 0.959 123.788 122.820 0.014 0.000 2.407 84 A HA 0.823 5.160 4.320 0.029 0.000 0.248 84 A C 1.240 178.858 177.584 0.057 0.000 1.082 84 A CA 1.095 53.151 52.037 0.033 0.000 0.785 84 A CB 0.020 19.009 19.000 -0.018 0.000 1.020 84 A HN 2.661 nan 8.150 nan 0.000 0.489 85 G N 1.300 110.149 108.800 0.080 0.000 2.508 85 G HA2 -0.161 3.817 3.960 0.029 0.000 0.220 85 G HA3 -0.161 3.817 3.960 0.029 0.000 0.220 85 G C 0.586 175.598 174.900 0.187 0.000 1.287 85 G CA 0.156 45.305 45.100 0.080 0.000 0.916 85 G HN 0.675 nan 8.290 nan 0.000 0.574 86 K N 0.232 120.701 120.400 0.114 0.000 2.296 86 K HA 0.113 4.450 4.320 0.029 0.000 0.200 86 K C 1.367 177.987 176.600 0.034 0.000 1.048 86 K CA 1.842 58.202 56.287 0.122 0.000 0.966 86 K CB -0.186 32.345 32.500 0.051 0.000 0.754 86 K HN 0.788 nan 8.250 nan 0.000 0.466 87 M N -3.557 115.966 119.600 -0.128 0.000 2.520 87 M HA 0.259 4.757 4.480 0.029 0.000 0.283 87 M C 0.277 176.330 176.300 -0.411 0.000 1.237 87 M CA -0.668 54.387 55.300 -0.408 0.000 0.885 87 M CB 1.171 33.615 32.600 -0.260 0.000 1.727 87 M HN -0.204 nan 8.290 nan 0.000 0.468 88 F N 1.649 121.214 119.950 -0.641 0.000 2.043 88 F HA -0.009 4.535 4.527 0.029 0.000 0.297 88 F C 0.774 176.413 175.800 -0.268 0.000 1.121 88 F CA 2.600 60.378 58.000 -0.369 0.000 1.199 88 F CB 0.160 38.955 39.000 -0.342 0.000 0.968 88 F HN 0.819 nan 8.300 nan 0.000 0.478 89 T N -1.985 112.416 114.554 -0.254 0.000 3.225 89 T HA 0.503 4.870 4.350 0.029 0.000 0.356 89 T C 0.028 174.615 174.700 -0.189 0.000 1.460 89 T CA -0.301 61.619 62.100 -0.300 0.000 1.126 89 T CB 1.036 69.659 68.868 -0.408 0.000 1.321 89 T HN 0.258 nan 8.240 nan 0.000 0.478 90 A N 2.329 125.051 122.820 -0.163 0.000 2.206 90 A HA 0.630 4.968 4.320 0.029 0.000 0.211 90 A C 1.531 179.079 177.584 -0.061 0.000 1.158 90 A CA 1.471 53.455 52.037 -0.089 0.000 0.761 90 A CB -1.121 17.842 19.000 -0.061 0.000 0.801 90 A HN 2.119 nan 8.150 nan 0.000 0.473 91 G N -0.853 107.885 108.800 -0.104 0.000 2.482 91 G HA2 -0.124 3.854 3.960 0.029 0.000 0.214 91 G HA3 -0.124 3.854 3.960 0.029 0.000 0.214 91 G C -0.039 174.842 174.900 -0.032 0.000 1.271 91 G CA -0.315 44.756 45.100 -0.048 0.000 0.944 91 G HN 0.875 nan 8.290 nan 0.000 0.568 92 I N 1.425 122.050 120.570 0.093 0.000 2.710 92 I HA 0.198 4.386 4.170 0.029 0.000 0.286 92 I C 0.350 176.533 176.117 0.110 0.000 1.181 92 I CA -0.100 61.310 61.300 0.183 0.000 1.430 92 I CB 0.492 38.666 38.000 0.291 0.000 1.367 92 I HN 0.526 nan 8.210 nan 0.000 0.577 93 D N 6.886 127.359 120.400 0.120 0.000 2.349 93 D HA 0.037 4.694 4.640 0.029 0.000 0.266 93 D C 0.957 177.321 176.300 0.108 0.000 1.293 93 D CA 0.210 54.263 54.000 0.089 0.000 0.926 93 D CB 1.257 42.114 40.800 0.094 0.000 1.090 93 D HN 0.570 nan 8.370 nan 0.000 0.502 94 L N 4.946 126.217 121.223 0.081 0.000 2.376 94 L HA -0.112 4.245 4.340 0.029 0.000 0.219 94 L C 2.330 179.244 176.870 0.072 0.000 1.133 94 L CA 0.859 55.747 54.840 0.079 0.000 0.816 94 L CB -1.030 41.068 42.059 0.064 0.000 0.933 94 L HN 0.474 nan 8.230 nan 0.000 0.449 95 M N -0.145 119.495 119.600 0.066 0.000 2.065 95 M HA -0.193 4.304 4.480 0.029 0.000 0.259 95 M C 1.932 178.278 176.300 0.077 0.000 1.071 95 M CA 2.092 57.429 55.300 0.063 0.000 1.109 95 M CB -1.551 31.081 32.600 0.055 0.000 1.313 95 M HN 0.534 nan 8.290 nan 0.000 0.408 96 D N 0.558 121.017 120.400 0.097 0.000 2.144 96 D HA -0.051 4.606 4.640 0.029 0.000 0.200 96 D C 2.388 178.764 176.300 0.126 0.000 0.978 96 D CA 1.969 56.041 54.000 0.119 0.000 0.833 96 D CB -0.418 40.474 40.800 0.153 0.000 0.961 96 D HN 0.401 nan 8.370 nan 0.000 0.470 97 M N 0.463 120.140 119.600 0.127 0.000 2.296 97 M HA 0.249 4.746 4.480 0.029 0.000 0.265 97 M C 2.363 178.716 176.300 0.090 0.000 1.064 97 M CA 1.951 57.322 55.300 0.119 0.000 1.109 97 M CB -1.497 31.174 32.600 0.120 0.000 1.396 97 M HN 0.178 nan 8.290 nan 0.000 0.430 98 A N 0.609 123.477 122.820 0.080 0.000 1.873 98 A HA 0.149 4.486 4.320 0.029 0.000 0.215 98 A C 2.789 180.413 177.584 0.067 0.000 1.186 98 A CA 2.652 54.729 52.037 0.066 0.000 0.616 98 A CB -1.352 17.682 19.000 0.056 0.000 0.823 98 A HN 1.114 nan 8.150 nan 0.000 0.442 99 S N 0.385 116.129 115.700 0.073 0.000 2.372 99 S HA -0.303 4.184 4.470 0.029 0.000 0.227 99 S C 1.690 176.345 174.600 0.091 0.000 1.044 99 S CA 2.082 60.326 58.200 0.074 0.000 1.050 99 S CB -0.589 62.659 63.200 0.080 0.000 0.901 99 S HN 0.558 nan 8.310 nan 0.000 0.447 100 D N 0.425 120.888 120.400 0.105 0.000 2.149 100 D HA 0.033 4.690 4.640 0.029 0.000 0.201 100 D C 2.097 178.494 176.300 0.161 0.000 0.972 100 D CA 1.671 55.755 54.000 0.139 0.000 0.835 100 D CB -0.408 40.419 40.800 0.044 0.000 0.966 100 D HN 0.569 nan 8.370 nan 0.000 0.476 101 I N 0.302 120.931 120.570 0.098 0.000 3.081 101 I HA 0.246 4.433 4.170 0.029 0.000 0.274 101 I C 2.648 178.804 176.117 0.066 0.000 1.178 101 I CA 1.100 62.451 61.300 0.084 0.000 1.460 101 I CB -1.421 36.614 38.000 0.057 0.000 1.137 101 I HN 0.126 nan 8.210 nan 0.000 0.443 102 L N -0.462 120.794 121.223 0.055 0.000 2.270 102 L HA 0.571 4.929 4.340 0.029 0.000 0.210 102 L C 1.935 178.819 176.870 0.024 0.000 1.104 102 L CA 1.818 56.680 54.840 0.037 0.000 0.804 102 L CB -1.666 40.414 42.059 0.035 0.000 0.937 102 L HN 1.104 nan 8.230 nan 0.000 0.450 103 Q N 1.520 121.335 119.800 0.025 0.000 2.788 103 Q HA 0.573 4.930 4.340 0.029 0.000 0.261 103 Q C -2.815 173.159 176.000 -0.044 0.000 1.029 103 Q CA -1.476 54.322 55.803 -0.008 0.000 0.848 103 Q CB -0.268 28.466 28.738 -0.007 0.000 1.185 103 Q HN 0.668 nan 8.270 nan 0.000 0.482 104 P HA 0.488 nan 4.420 nan 0.000 0.286 104 P C -0.228 176.794 177.300 -0.463 0.000 1.269 104 P CA -0.116 62.859 63.100 -0.208 0.000 0.787 104 P CB 1.023 32.736 31.700 0.023 0.000 0.920 105 K N 1.327 121.107 120.400 -1.034 0.000 2.326 105 K HA 0.597 4.935 4.320 0.029 0.000 0.275 105 K C 0.628 176.981 176.600 -0.413 0.000 1.018 105 K CA 0.243 56.126 56.287 -0.674 0.000 0.962 105 K CB -0.433 31.657 32.500 -0.683 0.000 0.953 105 K HN 1.048 nan 8.250 nan 0.000 0.475 106 G N -0.505 108.178 108.800 -0.195 0.000 2.528 106 G HA2 0.418 4.396 3.960 0.029 0.000 0.681 106 G HA3 0.418 4.396 3.960 0.029 0.000 0.681 106 G C 0.237 175.106 174.900 -0.051 0.000 1.340 106 G CA 0.791 45.843 45.100 -0.079 0.000 0.855 106 G HN 1.074 nan 8.290 nan 0.000 0.649 107 D N 1.134 121.520 120.400 -0.024 0.000 2.096 107 D HA 0.313 4.970 4.640 0.029 0.000 0.214 107 D C 1.193 177.493 176.300 -0.000 0.000 0.974 107 D CA 2.160 56.151 54.000 -0.015 0.000 0.890 107 D CB -0.562 40.231 40.800 -0.011 0.000 1.016 107 D HN 1.100 nan 8.370 nan 0.000 0.447 108 D N -1.155 119.254 120.400 0.016 0.000 2.433 108 D HA 0.253 4.911 4.640 0.029 0.000 0.255 108 D C 1.368 177.693 176.300 0.042 0.000 1.226 108 D CA -0.183 53.833 54.000 0.026 0.000 1.015 108 D CB 1.080 41.898 40.800 0.030 0.000 1.091 108 D HN 0.105 nan 8.370 nan 0.000 0.527 109 V N 0.028 119.966 119.914 0.041 0.000 2.392 109 V HA -0.256 3.881 4.120 0.029 0.000 0.249 109 V C 2.412 178.548 176.094 0.070 0.000 1.059 109 V CA 2.542 64.869 62.300 0.045 0.000 1.051 109 V CB -1.157 30.684 31.823 0.030 0.000 0.658 109 V HN 0.753 nan 8.190 nan 0.000 0.455 110 A N -0.181 122.693 122.820 0.091 0.000 1.898 110 A HA -0.206 4.131 4.320 0.029 0.000 0.216 110 A C 2.369 180.118 177.584 0.274 0.000 1.181 110 A CA 1.774 53.900 52.037 0.149 0.000 0.620 110 A CB -0.424 18.675 19.000 0.164 0.000 0.819 110 A HN 0.521 nan 8.150 nan 0.000 0.442 111 R N -0.656 119.970 120.500 0.211 0.000 2.090 111 R HA 0.113 4.470 4.340 0.029 0.000 0.228 111 R C 1.907 178.338 176.300 0.219 0.000 1.110 111 R CA 1.203 57.435 56.100 0.221 0.000 0.973 111 R CB -0.380 29.974 30.300 0.090 0.000 0.869 111 R HN 0.556 nan 8.270 nan 0.000 0.440 112 I N 0.346 121.005 120.570 0.148 0.000 2.286 112 I HA -0.289 3.899 4.170 0.029 0.000 0.248 112 I C 2.062 178.304 176.117 0.207 0.000 1.115 112 I CA 1.172 62.568 61.300 0.161 0.000 1.392 112 I CB -0.227 37.828 38.000 0.092 0.000 1.065 112 I HN 0.091 nan 8.210 nan 0.000 0.418 113 S N 0.023 115.806 115.700 0.138 0.000 2.353 113 S HA -0.229 4.258 4.470 0.029 0.000 0.222 113 S C 1.613 176.241 174.600 0.047 0.000 1.035 113 S CA 1.633 59.858 58.200 0.041 0.000 1.025 113 S CB -0.513 62.655 63.200 -0.053 0.000 0.902 113 S HN 0.442 nan 8.310 nan 0.000 0.440 114 W N 0.684 122.005 121.300 0.035 0.000 2.321 114 W HA -0.181 4.494 4.660 0.025 0.000 0.306 114 W C 2.329 178.866 176.519 0.029 0.000 1.217 114 W CA 1.272 58.630 57.345 0.023 0.000 1.257 114 W CB -0.809 28.669 29.460 0.031 0.000 1.145 114 W HN 0.422 nan 8.180 nan 0.000 0.509 115 Y N 0.428 120.840 120.300 0.186 0.000 2.145 115 Y HA -0.246 4.322 4.550 0.029 0.000 0.286 115 Y C 2.123 178.023 175.900 -0.000 0.000 1.145 115 Y CA 1.988 60.130 58.100 0.071 0.000 1.148 115 Y CB -0.777 37.707 38.460 0.041 0.000 0.981 115 Y HN -0.143 nan 8.280 nan 0.000 0.507 116 L N 0.019 121.176 121.223 -0.111 0.000 2.141 116 L HA -0.165 4.192 4.340 0.029 0.000 0.209 116 L C 2.786 179.509 176.870 -0.245 0.000 1.094 116 L CA 1.372 56.061 54.840 -0.251 0.000 0.763 116 L CB -0.562 41.459 42.059 -0.063 0.000 0.908 116 L HN 0.178 nan 8.230 nan 0.000 0.437 117 R N 0.502 120.909 120.500 -0.155 0.000 2.091 117 R HA -0.240 4.117 4.340 0.029 0.000 0.238 117 R C 1.941 178.144 176.300 -0.161 0.000 1.136 117 R CA 2.270 58.281 56.100 -0.149 0.000 0.959 117 R CB -0.235 29.980 30.300 -0.141 0.000 0.856 117 R HN 0.322 nan 8.270 nan 0.000 0.437 118 D N 0.072 120.380 120.400 -0.154 0.000 2.104 118 D HA -0.159 4.499 4.640 0.029 0.000 0.194 118 D C 1.935 178.062 176.300 -0.288 0.000 0.994 118 D CA 1.509 55.411 54.000 -0.163 0.000 0.830 118 D CB -0.039 40.693 40.800 -0.114 0.000 0.959 118 D HN 0.283 nan 8.370 nan 0.000 0.452 119 I N 0.176 120.471 120.570 -0.457 0.000 2.127 119 I HA -0.262 3.925 4.170 0.029 0.000 0.241 119 I C 2.373 178.119 176.117 -0.619 0.000 1.075 119 I CA 0.921 61.833 61.300 -0.647 0.000 1.334 119 I CB -0.329 37.214 38.000 -0.763 0.000 1.040 119 I HN 0.152 nan 8.210 nan 0.000 0.405 120 I N 0.329 120.659 120.570 -0.400 0.000 2.163 120 I HA -0.297 3.890 4.170 0.029 0.000 0.243 120 I C 2.567 178.584 176.117 -0.166 0.000 1.085 120 I CA 1.673 62.820 61.300 -0.255 0.000 1.347 120 I CB -0.701 37.207 38.000 -0.154 0.000 1.044 120 I HN 0.242 nan 8.210 nan 0.000 0.408 121 T N 0.518 114.981 114.554 -0.151 0.000 2.684 121 T HA -0.173 4.195 4.350 0.029 0.000 0.267 121 T C 2.023 176.680 174.700 -0.072 0.000 1.036 121 T CA 1.272 63.319 62.100 -0.087 0.000 1.148 121 T CB -0.266 68.557 68.868 -0.075 0.000 0.863 121 T HN 0.299 nan 8.240 nan 0.000 0.436 122 R N -0.099 120.326 120.500 -0.125 0.000 2.091 122 R HA -0.093 4.265 4.340 0.029 0.000 0.238 122 R C 2.364 178.703 176.300 0.066 0.000 1.136 122 R CA 1.383 57.444 56.100 -0.065 0.000 0.959 122 R CB -0.432 29.792 30.300 -0.127 0.000 0.856 122 R HN 0.404 nan 8.270 nan 0.000 0.437 123 Y N 1.457 121.629 120.300 -0.214 0.000 2.242 123 Y HA -0.135 4.428 4.550 0.022 0.000 0.291 123 Y C 2.335 178.185 175.900 -0.083 0.000 1.137 123 Y CA 0.740 58.673 58.100 -0.278 0.000 1.181 123 Y CB -0.677 37.364 38.460 -0.698 0.000 0.989 123 Y HN 0.162 nan 8.280 nan 0.000 0.527 124 Q N -0.277 119.587 119.800 0.108 0.000 2.135 124 Q HA -0.247 4.110 4.340 0.029 0.000 0.204 124 Q C 2.067 178.090 176.000 0.038 0.000 0.981 124 Q CA 1.726 57.594 55.803 0.109 0.000 0.856 124 Q CB -0.136 28.642 28.738 0.066 0.000 0.902 124 Q HN 0.307 nan 8.270 nan 0.000 0.425 125 E N 0.039 120.241 120.200 0.003 0.000 2.153 125 E HA -0.134 4.233 4.350 0.029 0.000 0.194 125 E C 1.680 178.207 176.600 -0.121 0.000 0.988 125 E CA 1.437 57.816 56.400 -0.035 0.000 0.811 125 E CB -0.115 29.577 29.700 -0.013 0.000 0.746 125 E HN 0.223 nan 8.360 nan 0.000 0.466 126 T N -0.090 114.352 114.554 -0.187 0.000 2.737 126 T HA -0.176 4.191 4.350 0.029 0.000 0.269 126 T C 0.993 175.315 174.700 -0.630 0.000 1.040 126 T CA 1.651 63.486 62.100 -0.442 0.000 1.142 126 T CB -0.319 68.233 68.868 -0.526 0.000 0.861 126 T HN 0.197 nan 8.240 nan 0.000 0.456 127 F N 0.863 120.764 119.950 -0.082 0.000 2.582 127 F HA 0.300 4.850 4.527 0.038 0.000 0.290 127 F C 2.129 177.799 175.800 -0.216 0.000 1.115 127 F CA -0.462 57.434 58.000 -0.172 0.000 1.445 127 F CB -0.776 38.212 39.000 -0.020 0.000 1.126 127 F HN 0.003 nan 8.300 nan 0.000 0.574 128 N N 1.162 119.852 118.700 -0.016 0.000 2.137 128 N HA -0.157 4.600 4.740 0.029 0.000 0.190 128 N C 2.224 177.659 175.510 -0.125 0.000 1.017 128 N CA 1.886 54.908 53.050 -0.047 0.000 0.859 128 N CB -0.895 37.578 38.487 -0.024 0.000 1.002 128 N HN 0.331 nan 8.380 nan 0.000 0.428 129 V N -0.862 118.912 119.914 -0.233 0.000 2.594 129 V HA -0.126 4.011 4.120 0.029 0.000 0.253 129 V C 2.041 177.935 176.094 -0.333 0.000 1.069 129 V CA 1.194 63.349 62.300 -0.241 0.000 1.082 129 V CB -0.823 30.891 31.823 -0.182 0.000 0.680 129 V HN 0.151 nan 8.190 nan 0.000 0.469 130 I N 0.612 120.818 120.570 -0.607 0.000 2.252 130 I HA -0.188 3.999 4.170 0.029 0.000 0.245 130 I C 2.767 178.846 176.117 -0.063 0.000 1.102 130 I CA 2.216 63.323 61.300 -0.322 0.000 1.385 130 I CB -0.410 37.423 38.000 -0.279 0.000 1.064 130 I HN 0.383 nan 8.210 nan 0.000 0.414 131 E N 1.184 121.342 120.200 -0.069 0.000 2.072 131 E HA -0.187 4.180 4.350 0.029 0.000 0.191 131 E C 2.370 178.968 176.600 -0.004 0.000 0.985 131 E CA 0.962 57.348 56.400 -0.023 0.000 0.801 131 E CB 0.108 29.793 29.700 -0.026 0.000 0.750 131 E HN 0.320 nan 8.360 nan 0.000 0.452 132 R N -0.141 120.355 120.500 -0.007 0.000 2.148 132 R HA -0.016 4.341 4.340 0.029 0.000 0.223 132 R C 0.905 177.240 176.300 0.057 0.000 1.088 132 R CA 0.345 56.461 56.100 0.026 0.000 0.985 132 R CB -0.526 29.789 30.300 0.025 0.000 0.880 132 R HN 0.210 nan 8.270 nan 0.000 0.451 133 C N 3.603 122.946 119.300 0.071 0.000 2.648 133 C HA 0.109 4.586 4.460 0.029 0.000 0.406 133 C C -1.019 174.023 174.990 0.087 0.000 1.406 133 C CA -1.779 57.305 59.018 0.110 0.000 1.610 133 C CB 0.544 28.387 27.740 0.172 0.000 2.451 133 C HN 0.284 nan 8.230 nan 0.000 0.608 134 P HA -0.006 nan 4.420 nan 0.000 0.236 134 P C -0.138 177.203 177.300 0.068 0.000 1.177 134 P CA 0.980 64.125 63.100 0.075 0.000 0.773 134 P CB -0.108 31.654 31.700 0.104 0.000 0.878 135 K N 1.141 121.587 120.400 0.077 0.000 2.298 135 K HA 0.293 4.631 4.320 0.029 0.000 0.280 135 K C -2.488 174.147 176.600 0.059 0.000 1.032 135 K CA -2.793 53.534 56.287 0.066 0.000 0.958 135 K CB -1.002 31.542 32.500 0.074 0.000 0.978 135 K HN 0.043 nan 8.250 nan 0.000 0.472 136 P HA 0.022 nan 4.420 nan 0.000 0.266 136 P C -0.645 176.677 177.300 0.037 0.000 1.195 136 P CA -0.110 63.008 63.100 0.029 0.000 0.768 136 P CB 0.545 32.252 31.700 0.011 0.000 0.838 137 V N 5.284 125.222 119.914 0.040 0.000 2.444 137 V HA 0.397 4.534 4.120 0.029 0.000 0.294 137 V C 0.196 176.301 176.094 0.018 0.000 1.022 137 V CA -0.402 61.935 62.300 0.061 0.000 0.850 137 V CB 1.420 33.319 31.823 0.126 0.000 0.992 137 V HN 0.352 nan 8.190 nan 0.000 0.426 138 I N 3.852 124.418 120.570 -0.006 0.000 2.378 138 I HA 0.689 4.876 4.170 0.029 0.000 0.291 138 I C 0.491 176.595 176.117 -0.022 0.000 0.992 138 I CA -0.455 60.797 61.300 -0.079 0.000 1.154 138 I CB 1.851 39.740 38.000 -0.185 0.000 1.315 138 I HN 0.675 nan 8.210 nan 0.000 0.448 139 A N 5.302 128.105 122.820 -0.029 0.000 2.289 139 A HA 0.791 5.129 4.320 0.029 0.000 0.298 139 A C 0.030 177.604 177.584 -0.016 0.000 1.208 139 A CA -0.417 51.621 52.037 0.001 0.000 0.845 139 A CB 0.494 19.461 19.000 -0.055 0.000 1.125 139 A HN 0.797 nan 8.150 nan 0.000 0.517 140 A N 3.346 126.195 122.820 0.048 0.000 2.399 140 A HA 0.574 4.911 4.320 0.029 0.000 0.327 140 A C -0.541 177.091 177.584 0.081 0.000 1.367 140 A CA -0.356 51.740 52.037 0.099 0.000 0.842 140 A CB 0.263 19.329 19.000 0.110 0.000 1.142 140 A HN 0.819 nan 8.150 nan 0.000 0.495 141 V N 5.978 125.869 119.914 -0.037 0.000 2.370 141 V HA 0.386 4.523 4.120 0.029 0.000 0.279 141 V C 0.083 176.186 176.094 0.015 0.000 1.029 141 V CA -0.491 61.673 62.300 -0.226 0.000 0.870 141 V CB 0.845 32.376 31.823 -0.486 0.000 0.984 141 V HN 0.964 nan 8.190 nan 0.000 0.451 142 H N 3.031 122.089 119.070 -0.020 0.000 2.670 142 H HA 0.782 5.355 4.556 0.028 0.000 0.361 142 H C 0.392 175.665 175.328 -0.092 0.000 1.169 142 H CA -0.158 55.871 56.048 -0.032 0.000 1.198 142 H CB 1.584 31.362 29.762 0.027 0.000 1.700 142 H HN 0.930 nan 8.280 nan 0.000 0.542 143 G N 0.278 108.942 108.800 -0.227 0.000 2.591 143 G HA2 -0.214 3.763 3.960 0.029 0.000 0.278 143 G HA3 -0.214 3.763 3.960 0.029 0.000 0.278 143 G C 0.404 174.916 174.900 -0.646 0.000 1.293 143 G CA 0.043 44.958 45.100 -0.310 0.000 0.930 143 G HN 1.109 nan 8.290 nan 0.000 0.562 144 G N -1.489 106.821 108.800 -0.817 0.000 2.398 144 G HA2 0.475 4.452 3.960 0.029 0.000 0.246 144 G HA3 0.475 4.452 3.960 0.029 0.000 0.246 144 G C 0.230 174.655 174.900 -0.792 0.000 1.289 144 G CA 0.923 45.160 45.100 -1.438 0.000 0.869 144 G HN 1.758 nan 8.290 nan 0.000 0.543 145 C N 5.229 124.035 119.300 -0.823 0.000 2.521 145 C HA 0.643 5.120 4.460 0.029 0.000 0.291 145 C C -0.099 174.778 174.990 -0.188 0.000 1.074 145 C CA -1.033 57.773 59.018 -0.353 0.000 1.495 145 C CB -1.801 25.635 27.740 -0.507 0.000 1.862 145 C HN 0.547 nan 8.230 nan 0.000 0.418 146 I N 5.578 126.091 120.570 -0.094 0.000 2.441 146 I HA 0.630 4.817 4.170 0.029 0.000 0.295 146 I C 1.169 177.307 176.117 0.036 0.000 0.994 146 I CA 0.835 62.138 61.300 0.005 0.000 1.144 146 I CB 1.758 39.779 38.000 0.034 0.000 1.314 146 I HN 0.885 nan 8.210 nan 0.000 0.445 147 G N 4.248 113.089 108.800 0.068 0.000 2.602 147 G HA2 -0.335 3.642 3.960 0.029 0.000 0.310 147 G HA3 -0.335 3.642 3.960 0.029 0.000 0.310 147 G C 1.059 176.009 174.900 0.084 0.000 1.183 147 G CA 0.436 45.586 45.100 0.082 0.000 0.979 147 G HN 0.976 nan 8.290 nan 0.000 0.545 148 G N 0.760 109.635 108.800 0.126 0.000 2.485 148 G HA2 0.130 4.107 3.960 0.029 0.000 0.221 148 G HA3 0.130 4.107 3.960 0.029 0.000 0.221 148 G C 1.909 176.803 174.900 -0.009 0.000 1.115 148 G CA 2.181 47.381 45.100 0.166 0.000 0.751 148 G HN 1.828 nan 8.290 nan 0.000 0.567 149 G N 0.325 109.126 108.800 0.001 0.000 2.442 149 G HA2 -0.146 3.831 3.960 0.029 0.000 0.219 149 G HA3 -0.146 3.831 3.960 0.029 0.000 0.219 149 G C 1.734 176.658 174.900 0.039 0.000 1.141 149 G CA 1.171 46.311 45.100 0.066 0.000 0.763 149 G HN 0.350 nan 8.290 nan 0.000 0.554 150 V N 1.297 121.224 119.914 0.020 0.000 2.427 150 V HA -0.142 3.995 4.120 0.029 0.000 0.248 150 V C 2.442 178.463 176.094 -0.122 0.000 1.051 150 V CA 1.941 64.246 62.300 0.008 0.000 1.048 150 V CB -0.360 31.491 31.823 0.047 0.000 0.666 150 V HN 0.381 nan 8.190 nan 0.000 0.456 151 D N -0.042 120.233 120.400 -0.207 0.000 2.144 151 D HA -0.170 4.488 4.640 0.029 0.000 0.199 151 D C 2.120 177.936 176.300 -0.806 0.000 0.984 151 D CA 1.347 55.121 54.000 -0.377 0.000 0.834 151 D CB 0.106 40.752 40.800 -0.258 0.000 0.955 151 D HN 0.388 nan 8.370 nan 0.000 0.465 152 L N 1.321 121.933 121.223 -1.020 0.000 1.976 152 L HA -0.172 4.185 4.340 0.029 0.000 0.209 152 L C 2.692 179.436 176.870 -0.210 0.000 1.071 152 L CA 1.221 55.606 54.840 -0.760 0.000 0.746 152 L CB -0.221 41.701 42.059 -0.229 0.000 0.890 152 L HN -0.045 nan 8.230 nan 0.000 0.432 153 V N -3.257 116.597 119.914 -0.100 0.000 2.626 153 V HA -0.168 3.969 4.120 0.029 0.000 0.252 153 V C 2.387 178.428 176.094 -0.088 0.000 1.067 153 V CA 1.773 64.038 62.300 -0.058 0.000 1.081 153 V CB -1.680 30.099 31.823 -0.072 0.000 0.686 153 V HN 0.702 nan 8.190 nan 0.000 0.468 154 T N -1.806 112.677 114.554 -0.119 0.000 3.072 154 T HA 0.239 4.606 4.350 0.029 0.000 0.266 154 T C 1.734 176.385 174.700 -0.082 0.000 1.127 154 T CA 1.083 63.118 62.100 -0.108 0.000 1.107 154 T CB -0.224 68.578 68.868 -0.110 0.000 0.910 154 T HN 0.798 nan 8.240 nan 0.000 0.513 155 A N 0.047 122.818 122.820 -0.081 0.000 2.218 155 A HA 0.373 4.710 4.320 0.029 0.000 0.209 155 A C 1.308 178.883 177.584 -0.015 0.000 1.168 155 A CA -0.338 51.678 52.037 -0.036 0.000 0.804 155 A CB -0.724 18.278 19.000 0.003 0.000 0.834 155 A HN 0.644 nan 8.150 nan 0.000 0.482 156 C N 0.204 119.498 119.300 -0.011 0.000 2.443 156 C HA 0.262 4.739 4.460 0.029 0.000 0.369 156 C C 1.309 176.290 174.990 -0.015 0.000 1.241 156 C CA -0.573 58.451 59.018 0.011 0.000 2.413 156 C CB 0.596 28.351 27.740 0.025 0.000 2.451 156 C HN 0.600 nan 8.230 nan 0.000 0.595 157 D N 0.335 120.729 120.400 -0.010 0.000 2.183 157 D HA 0.107 4.765 4.640 0.029 0.000 0.205 157 D C 0.185 176.466 176.300 -0.032 0.000 0.962 157 D CA 1.447 55.435 54.000 -0.020 0.000 0.849 157 D CB 0.300 41.092 40.800 -0.012 0.000 0.978 157 D HN 0.487 nan 8.370 nan 0.000 0.488 158 I N 0.249 120.791 120.570 -0.048 0.000 2.582 158 I HA 0.314 4.502 4.170 0.029 0.000 0.292 158 I C -0.480 175.591 176.117 -0.076 0.000 1.066 158 I CA -0.724 60.537 61.300 -0.065 0.000 1.053 158 I CB 2.582 40.515 38.000 -0.112 0.000 1.241 158 I HN -0.421 nan 8.210 nan 0.000 0.421 159 R N 4.696 125.188 120.500 -0.012 0.000 2.480 159 R HA 0.588 4.945 4.340 0.029 0.000 0.306 159 R C -1.607 174.856 176.300 0.272 0.000 0.958 159 R CA -0.719 55.403 56.100 0.038 0.000 0.861 159 R CB 1.859 32.141 30.300 -0.029 0.000 1.171 159 R HN 0.345 nan 8.270 nan 0.000 0.445 160 Y N 1.036 121.382 120.300 0.078 0.000 2.549 160 Y HA 0.597 5.165 4.550 0.030 0.000 0.339 160 Y C 0.348 176.353 175.900 0.174 0.000 1.053 160 Y CA -1.966 56.240 58.100 0.177 0.000 1.105 160 Y CB 1.865 40.478 38.460 0.256 0.000 1.258 160 Y HN 0.710 nan 8.280 nan 0.000 0.478 161 C N -0.116 119.406 119.300 0.369 0.000 3.173 161 C HA 0.972 5.450 4.460 0.029 0.000 0.310 161 C C -0.183 174.968 174.990 0.267 0.000 1.306 161 C CA -1.151 58.028 59.018 0.268 0.000 1.426 161 C CB 0.773 28.657 27.740 0.239 0.000 1.800 161 C HN 1.107 nan 8.230 nan 0.000 0.470 162 A N 0.892 123.838 122.820 0.209 0.000 2.313 162 A HA 0.477 4.815 4.320 0.029 0.000 0.261 162 A C 1.162 178.816 177.584 0.117 0.000 1.090 162 A CA 0.196 52.341 52.037 0.180 0.000 0.807 162 A CB 0.322 19.424 19.000 0.169 0.000 1.055 162 A HN 1.162 nan 8.150 nan 0.000 0.492 163 Q N 0.340 120.195 119.800 0.092 0.000 2.234 163 Q HA -0.182 4.175 4.340 0.029 0.000 0.206 163 Q C 1.039 177.081 176.000 0.071 0.000 0.980 163 Q CA 2.477 58.317 55.803 0.062 0.000 0.869 163 Q CB -0.129 28.637 28.738 0.046 0.000 0.912 163 Q HN 0.880 nan 8.270 nan 0.000 0.436 164 D N -1.190 119.259 120.400 0.083 0.000 2.340 164 D HA 0.104 4.761 4.640 0.029 0.000 0.220 164 D C 0.097 176.452 176.300 0.091 0.000 1.039 164 D CA 0.459 54.514 54.000 0.092 0.000 0.866 164 D CB -0.412 40.446 40.800 0.096 0.000 0.913 164 D HN 0.249 nan 8.370 nan 0.000 0.523 165 A N 0.112 122.952 122.820 0.033 0.000 2.366 165 A HA 0.528 4.865 4.320 0.029 0.000 0.249 165 A C -0.195 177.345 177.584 -0.074 0.000 1.084 165 A CA -0.400 51.554 52.037 -0.137 0.000 0.794 165 A CB -0.008 18.874 19.000 -0.196 0.000 1.034 165 A HN 0.391 nan 8.150 nan 0.000 0.491 166 F N -1.983 117.723 119.950 -0.406 0.000 2.668 166 F HA 0.814 5.359 4.527 0.030 0.000 0.309 166 F C -1.635 173.816 175.800 -0.582 0.000 1.117 166 F CA -1.752 56.063 58.000 -0.310 0.000 0.951 166 F CB 1.126 40.062 39.000 -0.108 0.000 1.323 166 F HN 0.339 nan 8.300 nan 0.000 0.451 167 F N 1.280 121.330 119.950 0.166 0.000 2.540 167 F HA 0.623 5.166 4.527 0.028 0.000 0.317 167 F C -0.552 175.339 175.800 0.150 0.000 1.104 167 F CA -0.586 57.443 58.000 0.049 0.000 0.913 167 F CB 2.349 41.342 39.000 -0.011 0.000 1.170 167 F HN 0.712 nan 8.300 nan 0.000 0.450 168 Q N 2.308 122.266 119.800 0.264 0.000 2.275 168 Q HA 0.432 4.790 4.340 0.029 0.000 0.258 168 Q C -1.792 174.289 176.000 0.134 0.000 0.960 168 Q CA -0.512 55.416 55.803 0.209 0.000 0.801 168 Q CB 2.306 31.198 28.738 0.257 0.000 1.302 168 Q HN 0.584 nan 8.270 nan 0.000 0.433 169 V N 5.021 124.993 119.914 0.097 0.000 2.149 169 V HA 0.027 4.164 4.120 0.029 0.000 0.245 169 V C 1.077 177.210 176.094 0.066 0.000 1.349 169 V CA 0.135 62.472 62.300 0.062 0.000 1.289 169 V CB 0.134 31.969 31.823 0.020 0.000 1.401 169 V HN 0.658 nan 8.190 nan 0.000 0.501 170 K N 2.567 123.014 120.400 0.079 0.000 2.288 170 K HA -0.076 4.262 4.320 0.029 0.000 0.201 170 K C 1.663 178.306 176.600 0.072 0.000 1.048 170 K CA 1.058 57.392 56.287 0.079 0.000 0.956 170 K CB 0.093 32.645 32.500 0.086 0.000 0.746 170 K HN 0.570 nan 8.250 nan 0.000 0.461 171 E N -0.144 120.100 120.200 0.073 0.000 2.097 171 E HA -0.204 4.164 4.350 0.029 0.000 0.196 171 E C 1.792 178.433 176.600 0.068 0.000 1.000 171 E CA 1.820 58.264 56.400 0.073 0.000 0.804 171 E CB -0.428 29.317 29.700 0.075 0.000 0.740 171 E HN 0.304 nan 8.360 nan 0.000 0.454 172 V N -0.380 119.577 119.914 0.070 0.000 2.380 172 V HA -0.285 3.852 4.120 0.029 0.000 0.251 172 V C 1.490 177.622 176.094 0.064 0.000 1.063 172 V CA 2.223 64.569 62.300 0.075 0.000 1.055 172 V CB -0.513 31.370 31.823 0.101 0.000 0.657 172 V HN 0.045 nan 8.190 nan 0.000 0.455 173 D N 0.593 121.030 120.400 0.061 0.000 2.178 173 D HA -0.068 4.590 4.640 0.029 0.000 0.202 173 D C 2.162 178.491 176.300 0.048 0.000 0.974 173 D CA 1.604 55.635 54.000 0.051 0.000 0.841 173 D CB -0.176 40.654 40.800 0.050 0.000 0.953 173 D HN 0.487 nan 8.370 nan 0.000 0.478 174 V N -0.676 119.270 119.914 0.054 0.000 2.719 174 V HA 0.135 4.272 4.120 0.029 0.000 0.252 174 V C 1.687 177.810 176.094 0.047 0.000 1.065 174 V CA 1.251 63.582 62.300 0.052 0.000 1.086 174 V CB 0.000 31.860 31.823 0.062 0.000 0.700 174 V HN 0.408 nan 8.190 nan 0.000 0.467 175 G N 0.476 109.304 108.800 0.048 0.000 2.147 175 G HA2 -0.093 3.884 3.960 0.029 0.000 0.128 175 G HA3 -0.093 3.884 3.960 0.029 0.000 0.128 175 G C -0.274 174.651 174.900 0.042 0.000 1.026 175 G CA -0.046 45.079 45.100 0.041 0.000 0.693 175 G HN 0.693 nan 8.290 nan 0.000 0.499 176 L N -2.595 118.658 121.223 0.049 0.000 2.465 176 L HA 0.996 5.353 4.340 0.029 0.000 0.257 176 L C 0.115 177.018 176.870 0.055 0.000 0.988 176 L CA -0.923 53.945 54.840 0.047 0.000 0.827 176 L CB 1.585 43.670 42.059 0.044 0.000 1.397 176 L HN 0.775 nan 8.230 nan 0.000 0.410 177 A N 1.945 124.796 122.820 0.052 0.000 2.450 177 A HA 0.670 5.007 4.320 0.029 0.000 0.255 177 A C 0.741 178.354 177.584 0.049 0.000 1.096 177 A CA 0.196 52.265 52.037 0.054 0.000 0.778 177 A CB 0.194 19.224 19.000 0.050 0.000 1.031 177 A HN 1.321 nan 8.150 nan 0.000 0.494 178 A N 2.724 125.574 122.820 0.050 0.000 2.566 178 A HA 0.349 4.686 4.320 0.029 0.000 0.245 178 A C 0.521 178.139 177.584 0.057 0.000 1.056 178 A CA 0.599 52.673 52.037 0.061 0.000 0.757 178 A CB -0.087 18.946 19.000 0.055 0.000 0.979 178 A HN 0.932 nan 8.150 nan 0.000 0.508 179 D N 0.664 121.108 120.400 0.074 0.000 2.520 179 D HA 0.054 4.711 4.640 0.029 0.000 0.223 179 D C 0.563 176.920 176.300 0.095 0.000 1.186 179 D CA 0.602 54.637 54.000 0.059 0.000 0.821 179 D CB -0.549 40.267 40.800 0.025 0.000 1.072 179 D HN 0.524 nan 8.370 nan 0.000 0.518 180 V N -3.420 116.596 119.914 0.170 0.000 3.483 180 V HA 0.771 4.908 4.120 0.029 0.000 0.301 180 V C 1.249 177.528 176.094 0.309 0.000 1.389 180 V CA 0.563 63.030 62.300 0.278 0.000 1.101 180 V CB 0.237 32.330 31.823 0.451 0.000 0.971 180 V HN 0.332 nan 8.190 nan 0.000 0.434 181 G N -0.478 108.422 108.800 0.167 0.000 3.259 181 G HA2 -0.194 3.784 3.960 0.029 0.000 0.217 181 G HA3 -0.194 3.784 3.960 0.029 0.000 0.217 181 G C 0.748 175.664 174.900 0.027 0.000 0.993 181 G CA 0.341 45.503 45.100 0.103 0.000 0.836 181 G HN 0.267 nan 8.290 nan 0.000 0.514 182 T N 1.958 116.522 114.554 0.017 0.000 2.684 182 T HA -0.050 4.317 4.350 0.029 0.000 0.267 182 T C 2.390 177.070 174.700 -0.032 0.000 1.036 182 T CA 1.572 63.659 62.100 -0.022 0.000 1.148 182 T CB -0.258 68.603 68.868 -0.012 0.000 0.863 182 T HN 0.272 nan 8.240 nan 0.000 0.436 183 L N 0.479 121.690 121.223 -0.021 0.000 2.376 183 L HA -0.050 4.307 4.340 0.029 0.000 0.219 183 L C 2.542 179.388 176.870 -0.040 0.000 1.133 183 L CA 0.872 55.688 54.840 -0.040 0.000 0.816 183 L CB -0.438 41.604 42.059 -0.029 0.000 0.933 183 L HN 0.219 nan 8.230 nan 0.000 0.449 184 Q N -0.541 119.242 119.800 -0.027 0.000 2.250 184 Q HA 0.014 4.371 4.340 0.029 0.000 0.200 184 Q C 2.112 178.085 176.000 -0.046 0.000 0.941 184 Q CA 0.956 56.738 55.803 -0.034 0.000 0.872 184 Q CB 0.190 28.916 28.738 -0.021 0.000 0.965 184 Q HN 0.343 nan 8.270 nan 0.000 0.480 185 R N -0.974 119.499 120.500 -0.046 0.000 2.164 185 R HA 0.155 4.512 4.340 0.029 0.000 0.198 185 R C 1.847 178.104 176.300 -0.071 0.000 1.028 185 R CA 0.057 56.123 56.100 -0.057 0.000 1.083 185 R CB -0.264 30.004 30.300 -0.052 0.000 1.026 185 R HN 0.112 nan 8.270 nan 0.000 0.514 186 L N 2.761 123.938 121.223 -0.076 0.000 2.021 186 L HA -0.115 4.242 4.340 0.029 0.000 0.215 186 L C -1.136 175.680 176.870 -0.089 0.000 1.074 186 L CA 2.140 56.925 54.840 -0.092 0.000 0.760 186 L CB -0.921 41.083 42.059 -0.093 0.000 0.889 186 L HN 0.028 nan 8.230 nan 0.000 0.433 187 P HA -0.122 nan 4.420 nan 0.000 0.226 187 P C 0.854 178.112 177.300 -0.070 0.000 1.153 187 P CA 1.322 64.376 63.100 -0.078 0.000 0.777 187 P CB -0.100 31.556 31.700 -0.074 0.000 0.794 188 K N -0.608 119.750 120.400 -0.069 0.000 2.367 188 K HA 0.111 4.448 4.320 0.029 0.000 0.194 188 K C 1.552 178.114 176.600 -0.064 0.000 1.027 188 K CA 0.681 56.929 56.287 -0.065 0.000 1.075 188 K CB 0.130 32.590 32.500 -0.066 0.000 0.845 188 K HN 0.192 nan 8.250 nan 0.000 0.529 189 V N -1.123 118.747 119.914 -0.073 0.000 3.644 189 V HA 0.262 4.399 4.120 0.029 0.000 0.267 189 V C 0.896 176.944 176.094 -0.077 0.000 1.277 189 V CA -0.197 62.059 62.300 -0.075 0.000 1.096 189 V CB -0.610 31.161 31.823 -0.087 0.000 0.828 189 V HN 0.168 nan 8.190 nan 0.000 0.446 190 I N -3.319 117.203 120.570 -0.079 0.000 3.002 190 I HA 0.926 5.113 4.170 0.029 0.000 0.310 190 I C 1.180 177.260 176.117 -0.061 0.000 1.087 190 I CA -0.390 60.865 61.300 -0.075 0.000 1.017 190 I CB 1.701 39.647 38.000 -0.091 0.000 1.226 190 I HN -0.076 nan 8.210 nan 0.000 0.443 191 G N 1.328 110.097 108.800 -0.052 0.000 2.459 191 G HA2 -0.097 3.880 3.960 0.029 0.000 0.213 191 G HA3 -0.097 3.880 3.960 0.029 0.000 0.213 191 G C 0.550 175.426 174.900 -0.040 0.000 1.155 191 G CA 0.131 45.206 45.100 -0.042 0.000 0.811 191 G HN 0.640 nan 8.290 nan 0.000 0.534 192 N N 1.129 119.803 118.700 -0.043 0.000 2.448 192 N HA 0.094 4.851 4.740 0.029 0.000 0.250 192 N C 1.166 176.651 175.510 -0.042 0.000 1.136 192 N CA -0.195 52.833 53.050 -0.037 0.000 0.953 192 N CB 0.911 39.377 38.487 -0.035 0.000 1.251 192 N HN 0.057 nan 8.380 nan 0.000 0.502 193 Q N 1.123 120.901 119.800 -0.037 0.000 2.245 193 Q HA -0.060 4.297 4.340 0.029 0.000 0.201 193 Q C 1.561 177.539 176.000 -0.037 0.000 0.955 193 Q CA 0.497 56.274 55.803 -0.043 0.000 0.870 193 Q CB -0.287 28.430 28.738 -0.035 0.000 0.945 193 Q HN 0.618 nan 8.270 nan 0.000 0.461 194 S N 0.950 116.639 115.700 -0.018 0.000 2.359 194 S HA -0.155 4.332 4.470 0.029 0.000 0.224 194 S C 1.860 176.452 174.600 -0.013 0.000 1.035 194 S CA 1.107 59.306 58.200 -0.002 0.000 1.018 194 S CB -0.159 63.044 63.200 0.005 0.000 0.876 194 S HN 0.321 nan 8.310 nan 0.000 0.448 195 L N 1.732 122.940 121.223 -0.025 0.000 2.017 195 L HA -0.006 4.351 4.340 0.029 0.000 0.208 195 L C 2.320 179.154 176.870 -0.060 0.000 1.073 195 L CA 1.739 56.559 54.840 -0.033 0.000 0.745 195 L CB -0.965 41.074 42.059 -0.034 0.000 0.894 195 L HN 0.225 nan 8.230 nan 0.000 0.432 196 V N 0.652 120.518 119.914 -0.080 0.000 2.252 196 V HA -0.349 3.788 4.120 0.029 0.000 0.249 196 V C 2.453 178.433 176.094 -0.190 0.000 1.056 196 V CA 2.130 64.359 62.300 -0.118 0.000 1.022 196 V CB -0.985 30.769 31.823 -0.114 0.000 0.641 196 V HN 0.550 nan 8.190 nan 0.000 0.445 197 N N -0.099 118.479 118.700 -0.203 0.000 2.120 197 N HA -0.195 4.562 4.740 0.029 0.000 0.188 197 N C 1.916 177.225 175.510 -0.336 0.000 1.024 197 N CA 1.658 54.473 53.050 -0.393 0.000 0.852 197 N CB -0.400 37.998 38.487 -0.148 0.000 1.003 197 N HN 0.660 nan 8.380 nan 0.000 0.424 198 E N 0.836 120.994 120.200 -0.069 0.000 2.110 198 E HA -0.102 4.266 4.350 0.029 0.000 0.193 198 E C 1.924 178.522 176.600 -0.002 0.000 0.988 198 E CA 0.585 57.006 56.400 0.035 0.000 0.804 198 E CB 0.005 29.731 29.700 0.044 0.000 0.745 198 E HN 0.283 nan 8.360 nan 0.000 0.458 199 L N 0.262 121.453 121.223 -0.053 0.000 2.056 199 L HA -0.128 4.229 4.340 0.029 0.000 0.207 199 L C 2.690 179.528 176.870 -0.053 0.000 1.078 199 L CA 1.087 55.908 54.840 -0.032 0.000 0.749 199 L CB -0.456 41.584 42.059 -0.033 0.000 0.901 199 L HN 0.177 nan 8.230 nan 0.000 0.433 200 A N -0.266 122.453 122.820 -0.168 0.000 1.929 200 A HA -0.139 4.198 4.320 0.029 0.000 0.216 200 A C 1.921 179.449 177.584 -0.094 0.000 1.176 200 A CA 1.293 53.211 52.037 -0.199 0.000 0.628 200 A CB -0.539 18.237 19.000 -0.374 0.000 0.816 200 A HN 0.309 nan 8.150 nan 0.000 0.444 201 F N 0.431 120.389 119.950 0.013 0.000 2.416 201 F HA 0.014 4.559 4.527 0.029 0.000 0.296 201 F C 2.601 178.409 175.800 0.013 0.000 1.099 201 F CA 1.428 59.435 58.000 0.011 0.000 1.427 201 F CB -0.697 38.307 39.000 0.006 0.000 1.079 201 F HN 0.362 nan 8.300 nan 0.000 0.536 202 T N -3.618 111.039 114.554 0.172 0.000 3.001 202 T HA 0.522 4.890 4.350 0.029 0.000 0.251 202 T C 1.413 176.157 174.700 0.074 0.000 1.040 202 T CA 0.375 62.540 62.100 0.108 0.000 0.985 202 T CB 0.025 68.943 68.868 0.084 0.000 1.011 202 T HN 0.248 nan 8.240 nan 0.000 0.509 203 A N 1.941 124.802 122.820 0.068 0.000 2.826 203 A HA -0.223 4.114 4.320 0.029 0.000 0.274 203 A C 0.666 178.283 177.584 0.056 0.000 1.443 203 A CA 1.132 53.205 52.037 0.061 0.000 0.833 203 A CB -2.610 16.428 19.000 0.063 0.000 1.023 203 A HN 1.062 nan 8.150 nan 0.000 0.600 204 R N -0.323 120.206 120.500 0.048 0.000 2.582 204 R HA 0.590 4.947 4.340 0.029 0.000 0.271 204 R C -0.142 176.189 176.300 0.052 0.000 1.078 204 R CA -0.334 55.786 56.100 0.034 0.000 1.127 204 R CB 0.650 30.965 30.300 0.024 0.000 1.038 204 R HN 0.330 nan 8.270 nan 0.000 0.500 205 K N 2.145 122.557 120.400 0.020 0.000 2.322 205 K HA 0.088 4.425 4.320 0.029 0.000 0.283 205 K C -0.334 176.316 176.600 0.083 0.000 1.042 205 K CA -0.046 56.271 56.287 0.050 0.000 0.958 205 K CB 0.970 33.362 32.500 -0.180 0.000 0.984 205 K HN 0.538 nan 8.250 nan 0.000 0.473 206 M N 4.515 124.227 119.600 0.188 0.000 2.101 206 M HA 0.232 4.729 4.480 0.029 0.000 0.340 206 M C -1.077 175.381 176.300 0.263 0.000 1.057 206 M CA -0.778 54.630 55.300 0.181 0.000 0.984 206 M CB 0.802 33.502 32.600 0.168 0.000 1.560 206 M HN 0.506 nan 8.290 nan 0.000 0.435 207 M N 3.114 122.817 119.600 0.171 0.000 2.159 207 M HA 0.426 4.923 4.480 0.029 0.000 0.293 207 M C 1.207 177.616 176.300 0.181 0.000 1.186 207 M CA 0.425 55.830 55.300 0.174 0.000 1.073 207 M CB 0.792 33.443 32.600 0.085 0.000 1.419 207 M HN 0.837 nan 8.290 nan 0.000 0.490 208 A N 0.092 123.006 122.820 0.156 0.000 1.908 208 A HA -0.164 4.173 4.320 0.029 0.000 0.218 208 A C 1.564 179.198 177.584 0.084 0.000 1.181 208 A CA 2.059 54.183 52.037 0.146 0.000 0.627 208 A CB -0.835 18.227 19.000 0.104 0.000 0.818 208 A HN 0.858 nan 8.150 nan 0.000 0.445 209 D N -0.881 119.549 120.400 0.050 0.000 2.178 209 D HA -0.118 4.539 4.640 0.029 0.000 0.202 209 D C 1.861 178.169 176.300 0.013 0.000 0.974 209 D CA 1.332 55.341 54.000 0.015 0.000 0.841 209 D CB -0.279 40.524 40.800 0.006 0.000 0.953 209 D HN 0.740 nan 8.370 nan 0.000 0.478 210 E N 0.364 120.584 120.200 0.032 0.000 2.158 210 E HA -0.047 4.320 4.350 0.029 0.000 0.191 210 E C 1.982 178.586 176.600 0.007 0.000 0.982 210 E CA 0.548 56.959 56.400 0.019 0.000 0.823 210 E CB 0.131 29.848 29.700 0.029 0.000 0.766 210 E HN 0.124 nan 8.360 nan 0.000 0.468 211 A N 1.213 124.055 122.820 0.036 0.000 1.908 211 A HA -0.195 4.143 4.320 0.029 0.000 0.218 211 A C 2.110 179.658 177.584 -0.061 0.000 1.181 211 A CA 1.298 53.317 52.037 -0.029 0.000 0.627 211 A CB -0.612 18.431 19.000 0.071 0.000 0.818 211 A HN 0.367 nan 8.150 nan 0.000 0.445 212 L N -0.091 121.116 121.223 -0.027 0.000 2.027 212 L HA 0.042 4.399 4.340 0.029 0.000 0.206 212 L C 2.456 179.296 176.870 -0.050 0.000 1.074 212 L CA 2.309 57.119 54.840 -0.049 0.000 0.745 212 L CB -1.101 40.924 42.059 -0.058 0.000 0.898 212 L HN 0.299 nan 8.230 nan 0.000 0.433 213 G N -1.294 107.483 108.800 -0.038 0.000 2.442 213 G HA2 -0.313 3.664 3.960 0.029 0.000 0.219 213 G HA3 -0.313 3.664 3.960 0.029 0.000 0.219 213 G C 1.570 176.446 174.900 -0.040 0.000 1.141 213 G CA 1.087 46.165 45.100 -0.036 0.000 0.763 213 G HN 0.585 nan 8.290 nan 0.000 0.554 214 S N -0.690 114.981 115.700 -0.048 0.000 2.527 214 S HA 0.343 4.831 4.470 0.029 0.000 0.222 214 S C 1.934 176.493 174.600 -0.068 0.000 0.985 214 S CA 1.016 59.181 58.200 -0.057 0.000 0.921 214 S CB -0.053 63.107 63.200 -0.067 0.000 0.772 214 S HN 1.595 nan 8.310 nan 0.000 0.529 215 G N 0.832 109.589 108.800 -0.071 0.000 2.159 215 G HA2 -0.271 3.706 3.960 0.029 0.000 0.256 215 G HA3 -0.271 3.706 3.960 0.029 0.000 0.256 215 G C 0.493 175.333 174.900 -0.100 0.000 0.977 215 G CA 0.380 45.438 45.100 -0.071 0.000 0.652 215 G HN 0.593 nan 8.290 nan 0.000 0.531 216 L N 0.742 121.875 121.223 -0.150 0.000 2.042 216 L HA 0.272 4.629 4.340 0.029 0.000 0.210 216 L C 1.735 178.471 176.870 -0.223 0.000 1.076 216 L CA 2.512 57.208 54.840 -0.241 0.000 0.749 216 L CB -0.177 41.640 42.059 -0.403 0.000 0.893 216 L HN 0.931 nan 8.230 nan 0.000 0.432 217 V N -3.661 116.158 119.914 -0.157 0.000 2.630 217 V HA 0.475 4.612 4.120 0.029 0.000 0.305 217 V C 1.025 177.120 176.094 0.002 0.000 1.046 217 V CA 0.044 62.319 62.300 -0.041 0.000 0.934 217 V CB 1.356 33.194 31.823 0.024 0.000 1.003 217 V HN 0.201 nan 8.190 nan 0.000 0.451 218 S N 2.591 118.347 115.700 0.093 0.000 2.446 218 S HA 0.277 4.764 4.470 0.029 0.000 0.225 218 S C 0.700 175.270 174.600 -0.049 0.000 1.016 218 S CA 0.330 58.571 58.200 0.068 0.000 0.943 218 S CB -0.210 63.092 63.200 0.170 0.000 0.786 218 S HN 0.823 nan 8.310 nan 0.000 0.508 219 R N -0.113 120.304 120.500 -0.138 0.000 2.643 219 R HA 0.590 4.947 4.340 0.029 0.000 0.269 219 R C -2.023 173.971 176.300 -0.509 0.000 1.037 219 R CA -0.424 55.398 56.100 -0.462 0.000 0.894 219 R CB 2.260 32.083 30.300 -0.795 0.000 1.238 219 R HN -0.008 nan 8.270 nan 0.000 0.459 220 V N 3.194 122.727 119.914 -0.635 0.000 2.628 220 V HA 0.616 4.753 4.120 0.029 0.000 0.306 220 V C -0.925 174.693 176.094 -0.792 0.000 1.045 220 V CA -0.539 61.497 62.300 -0.440 0.000 0.905 220 V CB 1.560 33.268 31.823 -0.193 0.000 0.997 220 V HN 0.509 nan 8.190 nan 0.000 0.436 221 F N 3.608 123.522 119.950 -0.060 0.000 2.579 221 F HA 0.522 5.067 4.527 0.029 0.000 0.324 221 F C -1.654 174.135 175.800 -0.018 0.000 1.058 221 F CA -2.150 55.819 58.000 -0.051 0.000 0.944 221 F CB 1.602 40.568 39.000 -0.056 0.000 1.245 221 F HN 0.295 nan 8.300 nan 0.000 0.477 222 P HA -0.080 nan 4.420 nan 0.000 0.216 222 P C -0.792 176.562 177.300 0.089 0.000 1.150 222 P CA 1.582 64.734 63.100 0.087 0.000 0.837 222 P CB -0.021 31.720 31.700 0.068 0.000 0.786 223 D N -4.241 116.221 120.400 0.103 0.000 2.626 223 D HA 0.156 4.814 4.640 0.029 0.000 0.278 223 D C 0.719 177.048 176.300 0.049 0.000 1.211 223 D CA -0.993 53.047 54.000 0.067 0.000 0.903 223 D CB 0.507 41.328 40.800 0.035 0.000 1.408 223 D HN -0.291 nan 8.370 nan 0.000 0.454 224 K N -0.424 119.973 120.400 -0.005 0.000 2.032 224 K HA -0.222 4.115 4.320 0.029 0.000 0.209 224 K C 1.190 177.732 176.600 -0.096 0.000 1.048 224 K CA 1.729 57.960 56.287 -0.092 0.000 0.927 224 K CB -0.054 32.260 32.500 -0.310 0.000 0.712 224 K HN 0.449 nan 8.250 nan 0.000 0.441 225 E N 0.235 120.387 120.200 -0.081 0.000 2.051 225 E HA -0.158 4.209 4.350 0.029 0.000 0.192 225 E C 1.959 178.504 176.600 -0.092 0.000 0.991 225 E CA 1.402 57.755 56.400 -0.079 0.000 0.799 225 E CB -0.130 29.538 29.700 -0.054 0.000 0.748 225 E HN 0.082 nan 8.360 nan 0.000 0.449 226 V N 1.091 120.961 119.914 -0.073 0.000 2.453 226 V HA -0.229 3.908 4.120 0.029 0.000 0.247 226 V C 2.268 178.178 176.094 -0.306 0.000 1.048 226 V CA 1.786 64.022 62.300 -0.107 0.000 1.049 226 V CB -0.456 31.371 31.823 0.007 0.000 0.672 226 V HN 0.366 nan 8.190 nan 0.000 0.457 227 M N -0.466 118.987 119.600 -0.246 0.000 2.080 227 M HA -0.211 4.286 4.480 0.029 0.000 0.260 227 M C 2.185 178.298 176.300 -0.312 0.000 1.068 227 M CA 2.153 57.217 55.300 -0.393 0.000 1.109 227 M CB -0.269 32.342 32.600 0.018 0.000 1.342 227 M HN 0.352 nan 8.290 nan 0.000 0.405 228 L N 1.247 122.365 121.223 -0.176 0.000 2.083 228 L HA -0.216 4.142 4.340 0.029 0.000 0.209 228 L C 1.792 178.549 176.870 -0.189 0.000 1.083 228 L CA 1.998 56.743 54.840 -0.158 0.000 0.752 228 L CB -1.060 40.916 42.059 -0.139 0.000 0.899 228 L HN 0.331 nan 8.230 nan 0.000 0.433 229 D N -0.577 119.707 120.400 -0.194 0.000 2.117 229 D HA -0.133 4.524 4.640 0.029 0.000 0.197 229 D C 2.199 178.396 176.300 -0.172 0.000 0.987 229 D CA 1.455 55.357 54.000 -0.162 0.000 0.829 229 D CB -0.136 40.584 40.800 -0.134 0.000 0.961 229 D HN 0.424 nan 8.370 nan 0.000 0.460 230 A N 0.982 123.623 122.820 -0.298 0.000 1.902 230 A HA -0.029 4.308 4.320 0.029 0.000 0.217 230 A C 2.304 179.897 177.584 0.015 0.000 1.181 230 A CA 2.162 54.047 52.037 -0.253 0.000 0.623 230 A CB -0.680 17.794 19.000 -0.877 0.000 0.818 230 A HN 0.233 nan 8.150 nan 0.000 0.443 231 A N -0.254 122.558 122.820 -0.013 0.000 1.898 231 A HA -0.010 4.328 4.320 0.029 0.000 0.216 231 A C 2.155 179.680 177.584 -0.098 0.000 1.181 231 A CA 1.449 53.449 52.037 -0.063 0.000 0.620 231 A CB -0.577 18.367 19.000 -0.092 0.000 0.819 231 A HN 0.468 nan 8.150 nan 0.000 0.442 232 L N -0.854 120.304 121.223 -0.110 0.000 2.093 232 L HA -0.159 4.198 4.340 0.029 0.000 0.208 232 L C 3.087 179.927 176.870 -0.050 0.000 1.085 232 L CA 0.911 55.693 54.840 -0.097 0.000 0.755 232 L CB -0.583 41.401 42.059 -0.125 0.000 0.904 232 L HN 0.439 nan 8.230 nan 0.000 0.435 233 A N 0.301 123.100 122.820 -0.035 0.000 1.877 233 A HA -0.240 4.098 4.320 0.029 0.000 0.216 233 A C 2.217 179.813 177.584 0.020 0.000 1.186 233 A CA 1.749 53.784 52.037 -0.003 0.000 0.620 233 A CB -0.747 18.257 19.000 0.006 0.000 0.822 233 A HN 0.316 nan 8.150 nan 0.000 0.443 234 L N 0.010 121.255 121.223 0.038 0.000 1.990 234 L HA -0.166 4.192 4.340 0.029 0.000 0.213 234 L C 2.644 179.513 176.870 -0.003 0.000 1.072 234 L CA 2.570 57.429 54.840 0.033 0.000 0.755 234 L CB -0.968 41.097 42.059 0.011 0.000 0.889 234 L HN 0.355 nan 8.230 nan 0.000 0.432 235 A N -0.665 122.138 122.820 -0.028 0.000 1.933 235 A HA -0.083 4.254 4.320 0.029 0.000 0.218 235 A C 2.446 180.037 177.584 0.012 0.000 1.175 235 A CA 1.907 53.935 52.037 -0.016 0.000 0.628 235 A CB -1.176 17.807 19.000 -0.027 0.000 0.814 235 A HN 0.639 nan 8.150 nan 0.000 0.444 236 A N -0.178 122.649 122.820 0.011 0.000 1.902 236 A HA -0.147 4.191 4.320 0.029 0.000 0.217 236 A C 1.968 179.572 177.584 0.034 0.000 1.181 236 A CA 2.118 54.171 52.037 0.027 0.000 0.623 236 A CB -0.509 18.500 19.000 0.015 0.000 0.818 236 A HN 0.552 nan 8.150 nan 0.000 0.443 237 E N 0.400 120.617 120.200 0.028 0.000 2.085 237 E HA -0.168 4.199 4.350 0.029 0.000 0.194 237 E C 1.674 178.291 176.600 0.029 0.000 0.994 237 E CA 1.675 58.094 56.400 0.031 0.000 0.801 237 E CB -0.415 29.306 29.700 0.036 0.000 0.743 237 E HN 0.647 nan 8.360 nan 0.000 0.453 238 I N 0.056 120.640 120.570 0.024 0.000 2.252 238 I HA -0.224 3.964 4.170 0.029 0.000 0.245 238 I C 2.169 178.299 176.117 0.021 0.000 1.102 238 I CA 1.133 62.445 61.300 0.020 0.000 1.385 238 I CB -0.260 37.748 38.000 0.013 0.000 1.064 238 I HN 0.043 nan 8.210 nan 0.000 0.414 239 S N 0.524 116.244 115.700 0.034 0.000 2.440 239 S HA -0.165 4.322 4.470 0.029 0.000 0.238 239 S C 2.096 176.719 174.600 0.039 0.000 1.010 239 S CA 1.564 59.792 58.200 0.047 0.000 0.972 239 S CB -0.362 62.908 63.200 0.116 0.000 0.774 239 S HN 0.643 nan 8.310 nan 0.000 0.501 240 S N 0.708 116.433 115.700 0.041 0.000 2.489 240 S HA 0.073 4.560 4.470 0.029 0.000 0.228 240 S C 0.690 175.300 174.600 0.016 0.000 0.995 240 S CA 0.159 58.381 58.200 0.037 0.000 0.934 240 S CB -0.043 63.180 63.200 0.038 0.000 0.771 240 S HN 0.140 nan 8.310 nan 0.000 0.522 241 K N 2.257 122.662 120.400 0.009 0.000 2.107 241 K HA 0.287 4.624 4.320 0.029 0.000 0.251 241 K C 0.222 176.816 176.600 -0.010 0.000 1.012 241 K CA -0.265 56.024 56.287 0.005 0.000 0.920 241 K CB 0.511 33.018 32.500 0.010 0.000 1.033 241 K HN 0.234 nan 8.250 nan 0.000 0.478 242 S N 1.835 117.534 115.700 -0.003 0.000 2.596 242 S HA 0.004 4.491 4.470 0.029 0.000 0.298 242 S C -1.596 173.001 174.600 -0.005 0.000 1.255 242 S CA -0.920 57.276 58.200 -0.006 0.000 1.083 242 S CB 0.126 63.330 63.200 0.007 0.000 0.837 242 S HN 0.226 nan 8.310 nan 0.000 0.499 243 P HA -0.055 nan 4.420 nan 0.000 0.217 243 P C 1.562 178.878 177.300 0.026 0.000 1.151 243 P CA 0.474 63.566 63.100 -0.014 0.000 0.828 243 P CB -0.002 31.669 31.700 -0.049 0.000 0.788 244 V N 0.501 120.433 119.914 0.030 0.000 2.287 244 V HA -0.278 3.860 4.120 0.029 0.000 0.248 244 V C 2.520 178.669 176.094 0.093 0.000 1.053 244 V CA 2.374 64.713 62.300 0.063 0.000 1.027 244 V CB -1.702 30.144 31.823 0.039 0.000 0.646 244 V HN 0.107 nan 8.190 nan 0.000 0.447 245 A N -0.409 122.449 122.820 0.063 0.000 1.877 245 A HA -0.160 4.178 4.320 0.029 0.000 0.216 245 A C 2.392 180.013 177.584 0.061 0.000 1.186 245 A CA 2.150 54.226 52.037 0.065 0.000 0.620 245 A CB -0.712 18.312 19.000 0.041 0.000 0.822 245 A HN 0.327 nan 8.150 nan 0.000 0.443 246 V N -0.127 119.813 119.914 0.045 0.000 2.307 246 V HA -0.302 3.836 4.120 0.029 0.000 0.245 246 V C 2.642 178.762 176.094 0.043 0.000 1.045 246 V CA 2.303 64.624 62.300 0.035 0.000 1.024 246 V CB -0.897 30.940 31.823 0.023 0.000 0.651 246 V HN 0.649 nan 8.190 nan 0.000 0.449 247 Q N -0.503 119.337 119.800 0.065 0.000 2.172 247 Q HA -0.123 4.234 4.340 0.029 0.000 0.200 247 Q C 2.463 178.518 176.000 0.092 0.000 0.964 247 Q CA 1.599 57.451 55.803 0.082 0.000 0.855 247 Q CB -0.182 28.620 28.738 0.107 0.000 0.918 247 Q HN 0.550 nan 8.270 nan 0.000 0.444 248 S N 0.070 115.862 115.700 0.153 0.000 2.402 248 S HA -0.119 4.369 4.470 0.029 0.000 0.229 248 S C 1.967 176.524 174.600 -0.071 0.000 1.021 248 S CA 1.425 59.716 58.200 0.152 0.000 0.974 248 S CB -0.210 63.218 63.200 0.381 0.000 0.800 248 S HN 0.412 nan 8.310 nan 0.000 0.484 249 T N 1.806 116.354 114.554 -0.009 0.000 2.737 249 T HA -0.081 4.286 4.350 0.029 0.000 0.265 249 T C 1.842 176.511 174.700 -0.052 0.000 1.038 249 T CA 1.326 63.410 62.100 -0.027 0.000 1.144 249 T CB -0.182 68.689 68.868 0.004 0.000 0.866 249 T HN 0.407 nan 8.240 nan 0.000 0.434 250 K N 0.857 121.235 120.400 -0.038 0.000 2.032 250 K HA -0.101 4.236 4.320 0.029 0.000 0.209 250 K C 2.212 178.761 176.600 -0.084 0.000 1.048 250 K CA 1.162 57.425 56.287 -0.040 0.000 0.927 250 K CB -0.439 32.054 32.500 -0.012 0.000 0.712 250 K HN 0.100 nan 8.250 nan 0.000 0.441 251 V N 2.314 122.134 119.914 -0.156 0.000 2.324 251 V HA -0.311 3.826 4.120 0.029 0.000 0.250 251 V C 2.078 178.024 176.094 -0.247 0.000 1.060 251 V CA 2.119 64.252 62.300 -0.279 0.000 1.042 251 V CB -0.578 30.861 31.823 -0.641 0.000 0.650 251 V HN 0.459 nan 8.190 nan 0.000 0.450 252 N N -0.389 118.157 118.700 -0.256 0.000 2.300 252 N HA 0.013 4.771 4.740 0.029 0.000 0.179 252 N C 1.839 177.341 175.510 -0.012 0.000 1.016 252 N CA 0.973 53.947 53.050 -0.127 0.000 0.876 252 N CB -0.047 38.352 38.487 -0.146 0.000 0.979 252 N HN 0.396 nan 8.380 nan 0.000 0.432 253 L N 1.018 122.224 121.223 -0.028 0.000 2.046 253 L HA -0.116 4.242 4.340 0.029 0.000 0.208 253 L C 2.326 179.195 176.870 -0.002 0.000 1.077 253 L CA 0.844 55.680 54.840 -0.006 0.000 0.747 253 L CB -0.397 41.653 42.059 -0.016 0.000 0.896 253 L HN 0.109 nan 8.230 nan 0.000 0.432 254 L N -1.756 119.458 121.223 -0.016 0.000 2.017 254 L HA -0.285 4.072 4.340 0.029 0.000 0.208 254 L C 2.596 179.461 176.870 -0.009 0.000 1.073 254 L CA 1.466 56.293 54.840 -0.022 0.000 0.745 254 L CB -0.677 41.364 42.059 -0.030 0.000 0.894 254 L HN 0.181 nan 8.230 nan 0.000 0.432 255 Y N 0.647 120.881 120.300 -0.109 0.000 2.128 255 Y HA -0.327 4.240 4.550 0.027 0.000 0.284 255 Y C 2.871 178.808 175.900 0.060 0.000 1.154 255 Y CA 2.035 60.073 58.100 -0.104 0.000 1.149 255 Y CB -0.139 38.093 38.460 -0.381 0.000 0.976 255 Y HN 0.106 nan 8.280 nan 0.000 0.505 256 S N -0.013 115.788 115.700 0.168 0.000 2.382 256 S HA -0.236 4.252 4.470 0.029 0.000 0.228 256 S C 2.022 176.633 174.600 0.019 0.000 1.027 256 S CA 1.331 59.600 58.200 0.114 0.000 0.991 256 S CB -0.431 62.820 63.200 0.085 0.000 0.823 256 S HN 0.450 nan 8.310 nan 0.000 0.469 257 R N 1.142 121.627 120.500 -0.024 0.000 2.117 257 R HA -0.148 4.209 4.340 0.029 0.000 0.243 257 R C 0.573 176.791 176.300 -0.137 0.000 1.143 257 R CA 1.767 57.826 56.100 -0.070 0.000 0.968 257 R CB -0.138 30.117 30.300 -0.075 0.000 0.863 257 R HN 0.259 nan 8.270 nan 0.000 0.444 258 D N -1.187 119.074 120.400 -0.231 0.000 2.369 258 D HA 0.110 4.768 4.640 0.029 0.000 0.211 258 D C -0.459 175.385 176.300 -0.760 0.000 1.077 258 D CA 0.376 54.086 54.000 -0.482 0.000 0.842 258 D CB 0.453 40.886 40.800 -0.611 0.000 0.947 258 D HN 0.320 nan 8.370 nan 0.000 0.509 259 H N -1.333 117.589 119.070 -0.245 0.000 2.946 259 H HA 0.347 4.920 4.556 0.028 0.000 0.365 259 H C 0.093 175.379 175.328 -0.069 0.000 1.197 259 H CA -0.890 55.044 56.048 -0.190 0.000 1.131 259 H CB 1.284 30.869 29.762 -0.296 0.000 1.849 259 H HN -0.223 nan 8.280 nan 0.000 0.555 260 S N -0.193 115.566 115.700 0.099 0.000 2.572 260 S HA -0.012 4.476 4.470 0.029 0.000 0.267 260 S C 1.290 175.948 174.600 0.097 0.000 1.361 260 S CA -0.334 57.909 58.200 0.071 0.000 1.009 260 S CB 0.526 63.763 63.200 0.063 0.000 0.888 260 S HN 0.401 nan 8.310 nan 0.000 0.553 261 V N 2.056 122.011 119.914 0.068 0.000 2.287 261 V HA -0.212 3.925 4.120 0.029 0.000 0.248 261 V C 2.976 179.118 176.094 0.081 0.000 1.053 261 V CA 2.417 64.759 62.300 0.070 0.000 1.027 261 V CB -1.889 29.962 31.823 0.046 0.000 0.646 261 V HN 1.028 nan 8.190 nan 0.000 0.447 262 A N -0.551 122.312 122.820 0.072 0.000 1.877 262 A HA -0.216 4.122 4.320 0.029 0.000 0.216 262 A C 2.221 179.861 177.584 0.093 0.000 1.186 262 A CA 1.739 53.817 52.037 0.069 0.000 0.620 262 A CB -0.443 18.591 19.000 0.056 0.000 0.822 262 A HN 0.565 nan 8.150 nan 0.000 0.443 263 E N 0.240 120.514 120.200 0.122 0.000 2.077 263 E HA -0.124 4.243 4.350 0.029 0.000 0.193 263 E C 2.343 179.073 176.600 0.217 0.000 0.989 263 E CA 1.492 57.992 56.400 0.167 0.000 0.800 263 E CB -0.383 29.438 29.700 0.202 0.000 0.746 263 E HN 0.594 nan 8.360 nan 0.000 0.452 264 S N 1.227 117.073 115.700 0.244 0.000 2.383 264 S HA -0.072 4.415 4.470 0.029 0.000 0.227 264 S C 2.190 176.868 174.600 0.129 0.000 1.026 264 S CA 0.623 58.973 58.200 0.250 0.000 0.981 264 S CB -0.188 63.165 63.200 0.255 0.000 0.818 264 S HN 0.162 nan 8.310 nan 0.000 0.472 265 L N 1.559 122.842 121.223 0.099 0.000 2.046 265 L HA -0.151 4.206 4.340 0.029 0.000 0.208 265 L C 2.447 179.346 176.870 0.049 0.000 1.077 265 L CA 1.373 56.251 54.840 0.064 0.000 0.747 265 L CB -0.664 41.426 42.059 0.053 0.000 0.896 265 L HN 0.328 nan 8.230 nan 0.000 0.432 266 N N -0.597 118.138 118.700 0.058 0.000 2.069 266 N HA -0.292 4.465 4.740 0.029 0.000 0.191 266 N C 1.946 177.462 175.510 0.009 0.000 1.031 266 N CA 1.397 54.470 53.050 0.038 0.000 0.852 266 N CB -0.245 38.277 38.487 0.058 0.000 1.018 266 N HN 0.255 nan 8.380 nan 0.000 0.423 267 Y N 0.148 120.356 120.300 -0.154 0.000 2.145 267 Y HA -0.107 4.459 4.550 0.027 0.000 0.286 267 Y C 2.353 178.156 175.900 -0.162 0.000 1.145 267 Y CA 1.329 59.242 58.100 -0.311 0.000 1.148 267 Y CB -0.711 37.200 38.460 -0.916 0.000 0.981 267 Y HN 0.010 nan 8.280 nan 0.000 0.507 268 V N 0.205 120.112 119.914 -0.012 0.000 2.490 268 V HA -0.268 3.869 4.120 0.029 0.000 0.250 268 V C 2.321 178.427 176.094 0.019 0.000 1.061 268 V CA 1.865 64.175 62.300 0.018 0.000 1.064 268 V CB -1.003 30.843 31.823 0.039 0.000 0.670 268 V HN 0.559 nan 8.190 nan 0.000 0.461 269 A N -0.820 121.993 122.820 -0.012 0.000 1.873 269 A HA -0.169 4.169 4.320 0.029 0.000 0.215 269 A C 2.435 179.987 177.584 -0.054 0.000 1.186 269 A CA 2.244 54.269 52.037 -0.019 0.000 0.616 269 A CB -0.792 18.199 19.000 -0.016 0.000 0.823 269 A HN 0.576 nan 8.150 nan 0.000 0.442 270 S N -1.621 114.014 115.700 -0.108 0.000 2.423 270 S HA -0.138 4.349 4.470 0.029 0.000 0.231 270 S C 1.589 176.077 174.600 -0.187 0.000 1.014 270 S CA 0.803 58.907 58.200 -0.160 0.000 0.965 270 S CB -0.375 62.700 63.200 -0.208 0.000 0.785 270 S HN 0.755 nan 8.310 nan 0.000 0.495 271 W N 2.613 123.683 121.300 -0.382 0.000 2.408 271 W HA -0.002 4.673 4.660 0.025 0.000 0.311 271 W C 1.337 177.753 176.519 -0.172 0.000 1.190 271 W CA 0.985 58.135 57.345 -0.325 0.000 1.321 271 W CB -0.526 28.732 29.460 -0.336 0.000 1.143 271 W HN 0.251 nan 8.180 nan 0.000 0.501 272 N N 0.777 119.524 118.700 0.079 0.000 2.494 272 N HA -0.136 4.621 4.740 0.029 0.000 0.182 272 N C 1.886 177.361 175.510 -0.058 0.000 1.076 272 N CA 1.539 54.608 53.050 0.031 0.000 0.908 272 N CB -0.691 37.850 38.487 0.091 0.000 0.967 272 N HN 0.379 nan 8.380 nan 0.000 0.449 273 M N -0.930 118.617 119.600 -0.088 0.000 2.202 273 M HA -0.105 4.393 4.480 0.029 0.000 0.262 273 M C 1.685 177.915 176.300 -0.116 0.000 1.063 273 M CA 1.715 56.961 55.300 -0.090 0.000 1.097 273 M CB -0.338 32.209 32.600 -0.089 0.000 1.382 273 M HN 0.037 nan 8.290 nan 0.000 0.413 274 S N 0.231 115.823 115.700 -0.181 0.000 2.421 274 S HA 0.118 4.605 4.470 0.029 0.000 0.224 274 S C 1.948 176.447 174.600 -0.167 0.000 1.035 274 S CA 0.512 58.598 58.200 -0.189 0.000 0.953 274 S CB -0.293 62.751 63.200 -0.261 0.000 0.810 274 S HN 0.420 nan 8.310 nan 0.000 0.497 275 M N 1.636 121.122 119.600 -0.190 0.000 2.319 275 M HA 0.240 4.738 4.480 0.029 0.000 0.265 275 M C 1.840 178.113 176.300 -0.046 0.000 1.068 275 M CA 0.790 56.021 55.300 -0.116 0.000 1.118 275 M CB -1.419 31.138 32.600 -0.070 0.000 1.395 275 M HN 0.321 nan 8.290 nan 0.000 0.435 276 L N -0.099 121.101 121.223 -0.040 0.000 2.456 276 L HA -0.131 4.226 4.340 0.029 0.000 0.224 276 L C 0.840 177.693 176.870 -0.028 0.000 1.148 276 L CA 0.531 55.359 54.840 -0.021 0.000 0.825 276 L CB -0.411 41.638 42.059 -0.016 0.000 0.937 276 L HN 0.375 nan 8.230 nan 0.000 0.450 277 Q N 0.099 119.872 119.800 -0.045 0.000 3.041 277 Q HA 0.134 4.491 4.340 0.029 0.000 0.372 277 Q C 0.054 176.031 176.000 -0.038 0.000 1.241 277 Q CA -0.089 55.689 55.803 -0.042 0.000 1.010 277 Q CB 0.468 29.175 28.738 -0.052 0.000 1.467 277 Q HN 0.037 nan 8.270 nan 0.000 0.462 278 T N -0.319 114.220 114.554 -0.026 0.000 2.912 278 T HA 0.096 4.463 4.350 0.029 0.000 0.288 278 T C 1.129 175.821 174.700 -0.013 0.000 1.030 278 T CA -0.498 61.589 62.100 -0.021 0.000 1.020 278 T CB 1.450 70.309 68.868 -0.014 0.000 1.056 278 T HN 0.530 nan 8.240 nan 0.000 0.480 279 Q N 1.956 121.748 119.800 -0.012 0.000 2.170 279 Q HA -0.126 4.231 4.340 0.029 0.000 0.203 279 Q C 0.667 176.665 176.000 -0.004 0.000 0.976 279 Q CA 1.869 57.667 55.803 -0.007 0.000 0.858 279 Q CB -0.301 28.433 28.738 -0.007 0.000 0.907 279 Q HN 0.640 nan 8.270 nan 0.000 0.433 280 D N 0.858 121.256 120.400 -0.003 0.000 2.265 280 D HA -0.130 4.527 4.640 0.029 0.000 0.208 280 D C 1.620 177.921 176.300 0.002 0.000 0.977 280 D CA 0.657 54.657 54.000 -0.000 0.000 0.871 280 D CB -0.064 40.736 40.800 0.001 0.000 0.925 280 D HN 0.207 nan 8.370 nan 0.000 0.485 281 L N 0.084 121.308 121.223 0.001 0.000 2.071 281 L HA 0.121 4.478 4.340 0.029 0.000 0.201 281 L C 1.127 177.997 176.870 0.001 0.000 1.076 281 L CA 0.759 55.600 54.840 0.002 0.000 0.755 281 L CB -0.471 41.589 42.059 0.001 0.000 0.915 281 L HN -0.119 nan 8.230 nan 0.000 0.445 282 V N 0.000 119.913 119.914 -0.001 0.000 2.409 282 V HA 0.000 4.137 4.120 0.029 0.000 0.244 282 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 282 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 282 V HN 0.000 nan 8.190 nan 0.000 0.556