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 2a4q_1_A DATA FIRST_RESID 1 DATA SEQUENCE APITAYAQQT RGLLGCIITS LTGRDKNQVE GEVQIVSTAT QTFLATCING DATA SEQUENCE VCWTVYHGAG TRTIASPKGP VIQMYTNVDQ DLVGWPAPQG SRSLTPCTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PISYLKGSSG GPLLCPAGHA DATA SEQUENCE VGLFRAAVCT RGVAKAVDFI PVENLETTMR S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.565 177.584 -0.032 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 P HA 0.602 nan 4.420 nan 0.000 0.276 2 P C -0.695 176.553 177.300 -0.087 0.000 1.244 2 P CA -0.265 62.781 63.100 -0.089 0.000 0.801 2 P CB 0.403 32.054 31.700 -0.082 0.000 1.006 3 I N 1.512 121.996 120.570 -0.144 0.000 2.452 3 I HA 0.137 4.307 4.170 -0.000 0.000 0.287 3 I C 0.874 176.949 176.117 -0.069 0.000 1.079 3 I CA 0.226 61.463 61.300 -0.106 0.000 1.387 3 I CB 0.515 38.425 38.000 -0.151 0.000 1.404 3 I HN 0.486 nan 8.210 nan 0.000 0.522 4 T N 3.016 117.554 114.554 -0.026 0.000 2.906 4 T HA 0.906 5.256 4.350 -0.000 0.000 0.295 4 T C -0.661 174.050 174.700 0.019 0.000 1.061 4 T CA -0.909 61.194 62.100 0.006 0.000 1.000 4 T CB 2.317 71.201 68.868 0.027 0.000 1.103 4 T HN 0.700 nan 8.240 nan 0.000 0.486 5 A N 1.401 124.249 122.820 0.045 0.000 2.594 5 A HA 0.835 5.155 4.320 -0.000 0.000 0.295 5 A C -1.719 175.934 177.584 0.115 0.000 1.071 5 A CA -1.174 50.873 52.037 0.017 0.000 0.685 5 A CB 1.272 20.265 19.000 -0.011 0.000 1.285 5 A HN 1.454 nan 8.150 nan 0.000 0.405 6 Y N -1.150 119.161 120.300 0.018 0.000 2.553 6 Y HA 0.875 5.425 4.550 -0.000 0.000 0.347 6 Y C -0.232 175.682 175.900 0.023 0.000 1.019 6 Y CA -1.020 57.094 58.100 0.022 0.000 1.032 6 Y CB 1.273 39.742 38.460 0.015 0.000 1.284 6 Y HN 1.155 nan 8.280 nan 0.000 0.466 7 A N 2.459 125.436 122.820 0.261 0.000 2.337 7 A HA 0.803 5.123 4.320 -0.000 0.000 0.331 7 A C -1.139 176.572 177.584 0.212 0.000 1.137 7 A CA -0.908 51.224 52.037 0.157 0.000 0.807 7 A CB 1.467 20.534 19.000 0.112 0.000 1.250 7 A HN 0.831 nan 8.150 nan 0.000 0.468 8 Q N 0.795 120.678 119.800 0.139 0.000 2.263 8 Q HA 0.257 4.597 4.340 -0.000 0.000 0.262 8 Q C -1.229 174.806 176.000 0.058 0.000 0.984 8 Q CA -0.340 55.533 55.803 0.117 0.000 0.813 8 Q CB 2.413 31.243 28.738 0.153 0.000 1.299 8 Q HN 0.832 nan 8.270 nan 0.000 0.428 9 Q N 1.366 121.192 119.800 0.044 0.000 2.288 9 Q HA 0.181 4.521 4.340 -0.000 0.000 0.258 9 Q C 0.281 176.289 176.000 0.013 0.000 0.957 9 Q CA 0.286 56.102 55.803 0.022 0.000 0.919 9 Q CB 0.870 29.622 28.738 0.022 0.000 1.185 9 Q HN 0.819 nan 8.270 nan 0.000 0.408 10 T N 1.082 115.635 114.554 -0.002 0.000 3.023 10 T HA 0.245 4.595 4.350 -0.000 0.000 0.253 10 T C 0.386 175.077 174.700 -0.015 0.000 1.038 10 T CA -0.310 61.786 62.100 -0.007 0.000 0.962 10 T CB 0.294 69.153 68.868 -0.015 0.000 1.018 10 T HN 0.612 nan 8.240 nan 0.000 0.521 11 R N -0.365 120.125 120.500 -0.017 0.000 2.634 11 R HA 0.572 4.912 4.340 -0.000 0.000 0.263 11 R C -0.693 175.598 176.300 -0.016 0.000 1.060 11 R CA -0.655 55.433 56.100 -0.020 0.000 0.898 11 R CB 1.045 31.325 30.300 -0.032 0.000 1.253 11 R HN 0.164 nan 8.270 nan 0.000 0.461 12 G N 1.617 110.410 108.800 -0.012 0.000 2.531 12 G HA2 0.290 4.250 3.960 -0.000 0.000 0.313 12 G HA3 0.290 4.250 3.960 -0.000 0.000 0.313 12 G C 0.455 175.350 174.900 -0.009 0.000 1.238 12 G CA -0.804 44.292 45.100 -0.007 0.000 0.994 12 G HN 0.595 nan 8.290 nan 0.000 0.493 13 L N -0.678 120.544 121.223 -0.003 0.000 1.971 13 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 13 L C 2.689 179.556 176.870 -0.004 0.000 1.072 13 L CA 1.546 56.386 54.840 -0.001 0.000 0.758 13 L CB -0.255 41.807 42.059 0.005 0.000 0.889 13 L HN 0.464 nan 8.230 nan 0.000 0.433 14 L N -0.571 120.650 121.223 -0.003 0.000 2.093 14 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 14 L C 2.271 179.135 176.870 -0.009 0.000 1.085 14 L CA 2.002 56.839 54.840 -0.005 0.000 0.755 14 L CB -1.112 40.946 42.059 -0.003 0.000 0.904 14 L HN 0.289 nan 8.230 nan 0.000 0.435 15 G N -1.852 106.941 108.800 -0.012 0.000 2.448 15 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 15 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 15 G C 1.791 176.677 174.900 -0.023 0.000 1.135 15 G CA 0.769 45.859 45.100 -0.017 0.000 0.784 15 G HN 0.532 nan 8.290 nan 0.000 0.543 16 C N 0.365 119.651 119.300 -0.023 0.000 2.462 16 C HA 0.060 4.520 4.460 -0.000 0.000 0.278 16 C C 2.844 177.819 174.990 -0.025 0.000 1.253 16 C CA 0.839 59.839 59.018 -0.030 0.000 1.713 16 C CB -1.034 26.690 27.740 -0.028 0.000 2.049 16 C HN 0.464 nan 8.230 nan 0.000 0.477 17 I N 0.940 121.501 120.570 -0.015 0.000 2.118 17 I HA -0.236 3.934 4.170 -0.000 0.000 0.241 17 I C 2.377 178.486 176.117 -0.013 0.000 1.070 17 I CA 2.101 63.395 61.300 -0.010 0.000 1.327 17 I CB -0.489 37.508 38.000 -0.004 0.000 1.034 17 I HN 0.356 nan 8.210 nan 0.000 0.405 18 I N 0.277 120.838 120.570 -0.014 0.000 2.208 18 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 18 I C 2.461 178.565 176.117 -0.022 0.000 1.097 18 I CA 1.653 62.944 61.300 -0.016 0.000 1.363 18 I CB -0.659 37.332 38.000 -0.015 0.000 1.051 18 I HN 0.257 nan 8.210 nan 0.000 0.413 19 T N -0.684 113.853 114.554 -0.029 0.000 2.867 19 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 19 T C 2.095 176.769 174.700 -0.042 0.000 1.057 19 T CA 1.484 63.560 62.100 -0.039 0.000 1.136 19 T CB -0.118 68.721 68.868 -0.050 0.000 0.874 19 T HN 0.283 nan 8.240 nan 0.000 0.466 20 S N 0.794 116.473 115.700 -0.035 0.000 2.356 20 S HA 0.007 4.477 4.470 -0.000 0.000 0.223 20 S C 1.959 176.546 174.600 -0.022 0.000 1.032 20 S CA 0.886 59.068 58.200 -0.030 0.000 1.005 20 S CB -0.410 62.780 63.200 -0.016 0.000 0.867 20 S HN 0.408 nan 8.310 nan 0.000 0.449 21 L N 0.396 121.609 121.223 -0.016 0.000 2.005 21 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 21 L C 2.764 179.625 176.870 -0.015 0.000 1.072 21 L CA 1.613 56.446 54.840 -0.011 0.000 0.744 21 L CB -1.525 40.529 42.059 -0.008 0.000 0.895 21 L HN 0.303 nan 8.230 nan 0.000 0.433 22 T N -0.301 114.241 114.554 -0.020 0.000 2.746 22 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 22 T C 1.482 176.165 174.700 -0.028 0.000 1.039 22 T CA 1.509 63.596 62.100 -0.022 0.000 1.142 22 T CB -0.450 68.404 68.868 -0.024 0.000 0.866 22 T HN 0.679 nan 8.240 nan 0.000 0.444 23 G N 1.406 110.183 108.800 -0.037 0.000 2.162 23 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 23 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 23 G C 0.239 175.104 174.900 -0.058 0.000 0.976 23 G CA 0.299 45.369 45.100 -0.050 0.000 0.655 23 G HN 0.600 nan 8.290 nan 0.000 0.533 24 R N 0.514 120.984 120.500 -0.050 0.000 2.310 24 R HA 0.496 4.836 4.340 -0.000 0.000 0.324 24 R C -1.638 174.629 176.300 -0.055 0.000 0.955 24 R CA -0.679 55.391 56.100 -0.050 0.000 0.830 24 R CB 0.811 31.089 30.300 -0.037 0.000 1.154 24 R HN 0.100 nan 8.270 nan 0.000 0.458 25 D N 3.086 123.446 120.400 -0.065 0.000 2.425 25 D HA 0.188 4.828 4.640 -0.000 0.000 0.240 25 D C -0.098 176.169 176.300 -0.056 0.000 1.080 25 D CA -0.437 53.524 54.000 -0.066 0.000 0.836 25 D CB 1.450 42.197 40.800 -0.088 0.000 1.125 25 D HN 0.322 nan 8.370 nan 0.000 0.525 26 K N 2.201 122.574 120.400 -0.044 0.000 2.374 26 K HA 0.164 4.484 4.320 -0.000 0.000 0.196 26 K C 0.234 176.814 176.600 -0.034 0.000 1.023 26 K CA -0.206 56.059 56.287 -0.037 0.000 1.103 26 K CB -0.074 32.408 32.500 -0.029 0.000 0.848 26 K HN 0.487 nan 8.250 nan 0.000 0.528 27 N N 1.788 120.465 118.700 -0.039 0.000 2.416 27 N HA -0.048 4.692 4.740 -0.000 0.000 0.246 27 N C 0.126 175.615 175.510 -0.034 0.000 1.260 27 N CA 0.076 53.106 53.050 -0.034 0.000 0.897 27 N CB 0.511 38.975 38.487 -0.038 0.000 1.110 27 N HN -0.080 nan 8.380 nan 0.000 0.439 28 Q N 1.542 121.327 119.800 -0.025 0.000 2.259 28 Q HA 0.293 4.633 4.340 -0.000 0.000 0.249 28 Q C -0.984 175.001 176.000 -0.024 0.000 0.914 28 Q CA -0.402 55.388 55.803 -0.022 0.000 0.904 28 Q CB 1.570 30.301 28.738 -0.013 0.000 1.213 28 Q HN 0.298 nan 8.270 nan 0.000 0.428 29 V N 3.157 123.055 119.914 -0.027 0.000 2.532 29 V HA 0.496 4.616 4.120 -0.000 0.000 0.295 29 V C -0.093 175.990 176.094 -0.018 0.000 1.041 29 V CA -0.449 61.833 62.300 -0.029 0.000 0.926 29 V CB 1.759 33.558 31.823 -0.040 0.000 0.992 29 V HN 0.747 nan 8.190 nan 0.000 0.457 30 E N 1.369 121.558 120.200 -0.019 0.000 2.390 30 E HA 0.653 5.003 4.350 -0.000 0.000 0.277 30 E C -0.214 176.365 176.600 -0.035 0.000 0.939 30 E CA -0.256 56.135 56.400 -0.014 0.000 0.769 30 E CB 2.459 32.164 29.700 0.008 0.000 1.251 30 E HN 1.154 nan 8.360 nan 0.000 0.450 31 G N 1.314 110.087 108.800 -0.045 0.000 2.707 31 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 31 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 31 G C 0.198 175.068 174.900 -0.049 0.000 1.315 31 G CA -0.066 44.988 45.100 -0.076 0.000 0.832 31 G HN 0.588 nan 8.290 nan 0.000 0.573 32 E N -1.386 118.783 120.200 -0.052 0.000 2.431 32 E HA 0.248 4.598 4.350 -0.000 0.000 0.200 32 E C 0.816 177.416 176.600 -0.001 0.000 0.995 32 E CA 0.685 57.074 56.400 -0.020 0.000 0.915 32 E CB 0.845 30.533 29.700 -0.020 0.000 0.930 32 E HN 0.689 nan 8.360 nan 0.000 0.496 33 V N 2.995 122.896 119.914 -0.022 0.000 2.444 33 V HA 0.223 4.343 4.120 -0.000 0.000 0.294 33 V C -0.507 175.571 176.094 -0.026 0.000 1.022 33 V CA -0.845 61.452 62.300 -0.004 0.000 0.850 33 V CB 1.828 33.646 31.823 -0.009 0.000 0.992 33 V HN 0.039 nan 8.190 nan 0.000 0.426 34 Q N 4.137 123.927 119.800 -0.017 0.000 2.256 34 Q HA 0.580 4.920 4.340 -0.000 0.000 0.257 34 Q C -0.508 175.446 176.000 -0.076 0.000 0.936 34 Q CA -0.483 55.289 55.803 -0.052 0.000 0.903 34 Q CB 2.735 31.435 28.738 -0.064 0.000 1.263 34 Q HN 0.648 nan 8.270 nan 0.000 0.440 35 I N 1.729 122.243 120.570 -0.094 0.000 2.416 35 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 35 I C 0.050 176.051 176.117 -0.193 0.000 1.051 35 I CA -0.494 60.733 61.300 -0.122 0.000 1.375 35 I CB 0.940 38.888 38.000 -0.087 0.000 1.407 35 I HN 0.133 nan 8.210 nan 0.000 0.516 36 V N 5.427 125.145 119.914 -0.327 0.000 2.914 36 V HA 0.608 4.728 4.120 -0.000 0.000 0.314 36 V C -0.459 175.290 176.094 -0.574 0.000 1.084 36 V CA -0.142 61.878 62.300 -0.466 0.000 0.963 36 V CB 2.634 34.120 31.823 -0.563 0.000 1.025 36 V HN 0.861 nan 8.190 nan 0.000 0.432 37 S N 1.401 116.875 115.700 -0.376 0.000 2.579 37 S HA 0.794 5.264 4.470 -0.000 0.000 0.272 37 S C -0.560 174.015 174.600 -0.040 0.000 1.141 37 S CA -0.596 57.493 58.200 -0.185 0.000 0.843 37 S CB 2.234 65.383 63.200 -0.085 0.000 1.122 37 S HN 1.038 nan 8.310 nan 0.000 0.468 38 T N -1.703 112.910 114.554 0.098 0.000 2.888 38 T HA 0.769 5.119 4.350 -0.000 0.000 0.288 38 T C 0.943 175.688 174.700 0.076 0.000 1.063 38 T CA -0.299 61.867 62.100 0.109 0.000 1.010 38 T CB 1.262 70.240 68.868 0.184 0.000 1.214 38 T HN 0.637 nan 8.240 nan 0.000 0.533 39 A N 0.238 123.091 122.820 0.054 0.000 2.216 39 A HA 0.123 4.443 4.320 -0.000 0.000 0.214 39 A C 2.136 179.749 177.584 0.049 0.000 1.160 39 A CA 1.683 53.744 52.037 0.040 0.000 0.725 39 A CB -1.338 17.678 19.000 0.028 0.000 0.784 39 A HN 1.072 nan 8.150 nan 0.000 0.472 40 T N -3.150 111.444 114.554 0.067 0.000 3.038 40 T HA 0.266 4.616 4.350 -0.000 0.000 0.244 40 T C 0.585 175.337 174.700 0.086 0.000 1.016 40 T CA 0.477 62.615 62.100 0.063 0.000 1.098 40 T CB -0.123 68.773 68.868 0.047 0.000 0.954 40 T HN 0.681 nan 8.240 nan 0.000 0.469 41 Q N -0.285 119.601 119.800 0.143 0.000 2.522 41 Q HA 0.596 4.936 4.340 -0.000 0.000 0.285 41 Q C -1.672 174.519 176.000 0.318 0.000 0.982 41 Q CA -1.007 54.911 55.803 0.192 0.000 0.805 41 Q CB 1.694 30.529 28.738 0.162 0.000 1.457 41 Q HN 0.002 nan 8.270 nan 0.000 0.394 42 T N 1.335 116.061 114.554 0.287 0.000 2.841 42 T HA 0.788 5.138 4.350 -0.000 0.000 0.283 42 T C -1.283 173.615 174.700 0.329 0.000 1.000 42 T CA -0.326 61.892 62.100 0.197 0.000 0.977 42 T CB 0.555 69.450 68.868 0.045 0.000 0.979 42 T HN 0.495 nan 8.240 nan 0.000 0.446 43 F N 2.722 122.689 119.950 0.027 0.000 3.168 43 F HA 0.814 5.341 4.527 -0.000 0.000 0.330 43 F C -1.742 174.078 175.800 0.034 0.000 1.220 43 F CA -1.550 56.472 58.000 0.036 0.000 0.960 43 F CB 0.577 39.601 39.000 0.040 0.000 1.501 43 F HN 0.393 nan 8.300 nan 0.000 0.521 44 L N 0.741 122.049 121.223 0.142 0.000 2.301 44 L HA 0.939 5.279 4.340 -0.000 0.000 0.264 44 L C -0.774 176.178 176.870 0.137 0.000 1.016 44 L CA -1.302 53.570 54.840 0.053 0.000 0.821 44 L CB 1.930 44.040 42.059 0.085 0.000 1.346 44 L HN 0.967 nan 8.230 nan 0.000 0.429 45 A N 0.225 123.107 122.820 0.103 0.000 2.486 45 A HA 0.820 5.140 4.320 -0.000 0.000 0.300 45 A C -0.946 176.732 177.584 0.158 0.000 1.048 45 A CA -0.416 51.736 52.037 0.192 0.000 0.696 45 A CB 1.885 21.011 19.000 0.210 0.000 1.278 45 A HN 0.573 nan 8.150 nan 0.000 0.405 46 T N 1.003 115.684 114.554 0.212 0.000 2.841 46 T HA 0.446 4.796 4.350 -0.000 0.000 0.283 46 T C -0.576 174.259 174.700 0.226 0.000 1.000 46 T CA -0.248 61.958 62.100 0.177 0.000 0.977 46 T CB 0.906 69.870 68.868 0.160 0.000 0.979 46 T HN 0.699 nan 8.240 nan 0.000 0.446 47 C N 4.333 123.726 119.300 0.155 0.000 2.303 47 C HA 0.593 5.053 4.460 -0.000 0.000 0.341 47 C C 0.262 175.354 174.990 0.170 0.000 1.244 47 C CA -0.857 58.255 59.018 0.158 0.000 1.765 47 C CB -1.835 25.955 27.740 0.084 0.000 2.379 47 C HN 0.714 nan 8.230 nan 0.000 0.530 48 I N 3.819 124.553 120.570 0.273 0.000 2.466 48 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 48 I C -0.180 176.074 176.117 0.227 0.000 1.026 48 I CA -0.356 61.073 61.300 0.215 0.000 1.078 48 I CB 1.428 39.552 38.000 0.207 0.000 1.249 48 I HN 0.575 nan 8.210 nan 0.000 0.429 49 N N 4.677 123.454 118.700 0.129 0.000 2.716 49 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 49 N C 0.866 176.447 175.510 0.120 0.000 1.033 49 N CA 1.516 54.635 53.050 0.114 0.000 0.727 49 N CB -0.847 37.712 38.487 0.121 0.000 0.950 49 N HN 1.167 nan 8.380 nan 0.000 0.541 50 G N -3.416 105.442 108.800 0.096 0.000 2.179 50 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 50 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 50 G C -0.055 174.880 174.900 0.059 0.000 0.977 50 G CA 0.346 45.489 45.100 0.072 0.000 0.641 50 G HN 0.555 nan 8.290 nan 0.000 0.533 51 V N 0.227 120.181 119.914 0.065 0.000 2.540 51 V HA 0.559 4.679 4.120 -0.000 0.000 0.302 51 V C 0.522 176.536 176.094 -0.134 0.000 1.035 51 V CA -0.498 61.737 62.300 -0.109 0.000 0.873 51 V CB 1.855 33.487 31.823 -0.318 0.000 0.992 51 V HN 0.530 nan 8.190 nan 0.000 0.428 52 C N 6.600 125.844 119.300 -0.095 0.000 2.227 52 C HA 0.513 4.973 4.460 -0.000 0.000 0.333 52 C C -0.314 174.718 174.990 0.070 0.000 1.145 52 C CA -0.946 58.125 59.018 0.090 0.000 1.643 52 C CB -1.465 26.393 27.740 0.198 0.000 2.185 52 C HN 0.815 nan 8.230 nan 0.000 0.497 53 W N 4.070 125.473 121.300 0.172 0.000 2.381 53 W HA 0.597 5.257 4.660 0.000 0.000 0.329 53 W C 0.743 177.341 176.519 0.131 0.000 1.157 53 W CA -0.037 57.369 57.345 0.102 0.000 1.240 53 W CB 1.366 30.860 29.460 0.057 0.000 1.199 53 W HN 0.596 nan 8.180 nan 0.000 0.579 54 T N 0.238 114.996 114.554 0.340 0.000 2.731 54 T HA 0.378 4.728 4.350 -0.000 0.000 0.300 54 T C -1.580 173.209 174.700 0.148 0.000 1.283 54 T CA -0.686 61.584 62.100 0.283 0.000 1.005 54 T CB 1.059 70.185 68.868 0.429 0.000 1.420 54 T HN 0.115 nan 8.240 nan 0.000 0.503 55 V N 3.275 123.216 119.914 0.045 0.000 2.455 55 V HA 0.281 4.401 4.120 -0.000 0.000 0.273 55 V C 0.840 176.760 176.094 -0.289 0.000 1.045 55 V CA -0.091 62.082 62.300 -0.211 0.000 0.976 55 V CB 0.689 32.210 31.823 -0.503 0.000 0.993 55 V HN 0.927 nan 8.190 nan 0.000 0.475 56 Y N 6.136 126.290 120.300 -0.244 0.000 2.256 56 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 56 Y C 2.250 178.038 175.900 -0.187 0.000 1.155 56 Y CA 2.433 60.432 58.100 -0.169 0.000 1.203 56 Y CB -0.073 38.339 38.460 -0.081 0.000 0.980 56 Y HN 0.898 nan 8.280 nan 0.000 0.530 57 H N -2.570 116.430 119.070 -0.117 0.000 2.562 57 H HA 0.185 4.741 4.556 -0.000 0.000 0.272 57 H C 1.540 176.627 175.328 -0.400 0.000 1.019 57 H CA 0.737 56.661 56.048 -0.208 0.000 1.160 57 H CB -0.156 29.535 29.762 -0.117 0.000 1.334 57 H HN 0.474 nan 8.280 nan 0.000 0.611 58 G N 0.200 108.575 108.800 -0.708 0.000 2.906 58 G HA2 0.195 4.155 3.960 -0.000 0.000 0.200 58 G HA3 0.195 4.155 3.960 -0.000 0.000 0.200 58 G C 1.657 176.075 174.900 -0.803 0.000 1.101 58 G CA 0.339 44.693 45.100 -1.245 0.000 0.760 58 G HN 0.436 nan 8.290 nan 0.000 0.694 59 A N 0.148 122.722 122.820 -0.411 0.000 2.072 59 A HA 0.485 4.805 4.320 -0.000 0.000 0.216 59 A C 2.022 179.528 177.584 -0.130 0.000 1.156 59 A CA 1.607 53.694 52.037 0.083 0.000 0.701 59 A CB -0.827 18.349 19.000 0.293 0.000 0.816 59 A HN 1.771 nan 8.150 nan 0.000 0.458 60 G N -1.194 107.298 108.800 -0.514 0.000 2.574 60 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.286 60 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.286 60 G C 0.819 175.444 174.900 -0.458 0.000 1.212 60 G CA 0.906 45.560 45.100 -0.744 0.000 0.979 60 G HN 0.871 nan 8.290 nan 0.000 0.557 61 T N 1.485 115.952 114.554 -0.145 0.000 3.134 61 T HA 0.348 4.698 4.350 -0.000 0.000 0.260 61 T C 1.214 175.959 174.700 0.076 0.000 1.027 61 T CA 0.528 62.648 62.100 0.032 0.000 0.913 61 T CB -0.267 68.659 68.868 0.097 0.000 1.046 61 T HN 0.564 nan 8.240 nan 0.000 0.553 62 R N 1.956 122.518 120.500 0.102 0.000 2.827 62 R HA 0.289 4.629 4.340 -0.000 0.000 0.269 62 R C 0.825 177.316 176.300 0.319 0.000 1.048 62 R CA 0.166 56.370 56.100 0.174 0.000 1.173 62 R CB 0.263 30.669 30.300 0.177 0.000 1.070 62 R HN 0.341 nan 8.270 nan 0.000 0.498 63 T N -1.241 113.451 114.554 0.229 0.000 2.881 63 T HA 0.476 4.826 4.350 -0.000 0.000 0.278 63 T C 0.340 175.056 174.700 0.027 0.000 0.982 63 T CA -0.829 61.410 62.100 0.232 0.000 0.989 63 T CB 0.996 69.914 68.868 0.082 0.000 1.058 63 T HN 0.454 nan 8.240 nan 0.000 0.529 64 I N 0.829 121.202 120.570 -0.328 0.000 2.441 64 I HA 0.576 4.746 4.170 -0.000 0.000 0.295 64 I C 0.263 176.159 176.117 -0.368 0.000 0.994 64 I CA -1.303 59.601 61.300 -0.659 0.000 1.144 64 I CB 1.286 38.368 38.000 -1.530 0.000 1.314 64 I HN 0.987 nan 8.210 nan 0.000 0.445 65 A N 5.575 128.228 122.820 -0.278 0.000 2.488 65 A HA 0.480 4.800 4.320 -0.000 0.000 0.249 65 A C -0.017 177.457 177.584 -0.184 0.000 1.083 65 A CA 0.323 52.251 52.037 -0.181 0.000 0.768 65 A CB 0.100 19.016 19.000 -0.140 0.000 1.017 65 A HN 0.787 nan 8.150 nan 0.000 0.496 66 S N 2.186 117.805 115.700 -0.134 0.000 2.651 66 S HA 0.733 5.203 4.470 -0.000 0.000 0.279 66 S C -2.422 172.131 174.600 -0.078 0.000 1.148 66 S CA -0.879 57.253 58.200 -0.114 0.000 0.837 66 S CB 1.843 64.975 63.200 -0.113 0.000 1.138 66 S HN 0.355 nan 8.310 nan 0.000 0.478 67 P HA -0.003 nan 4.420 nan 0.000 0.228 67 P C 0.330 177.606 177.300 -0.041 0.000 1.151 67 P CA 0.998 64.069 63.100 -0.048 0.000 0.770 67 P CB -0.052 31.623 31.700 -0.041 0.000 0.786 68 K N -0.258 120.116 120.400 -0.043 0.000 2.440 68 K HA 0.370 4.690 4.320 -0.000 0.000 0.206 68 K C 0.883 177.462 176.600 -0.036 0.000 1.025 68 K CA 0.228 56.495 56.287 -0.035 0.000 1.135 68 K CB 0.638 33.119 32.500 -0.031 0.000 0.856 68 K HN 0.140 nan 8.250 nan 0.000 0.502 69 G N 2.771 111.545 108.800 -0.043 0.000 2.631 69 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.504 69 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.504 69 G C -3.049 171.819 174.900 -0.053 0.000 1.306 69 G CA -1.176 43.899 45.100 -0.042 0.000 0.897 69 G HN -0.071 nan 8.290 nan 0.000 0.520 70 P HA 0.436 nan 4.420 nan 0.000 0.271 70 P C -0.248 177.028 177.300 -0.040 0.000 1.218 70 P CA -0.039 63.028 63.100 -0.056 0.000 0.780 70 P CB 1.345 33.026 31.700 -0.031 0.000 0.901 71 V N 4.739 124.620 119.914 -0.055 0.000 2.459 71 V HA 0.287 4.407 4.120 -0.000 0.000 0.295 71 V C 0.802 176.963 176.094 0.112 0.000 1.029 71 V CA -0.830 61.469 62.300 -0.003 0.000 0.874 71 V CB 1.351 33.150 31.823 -0.039 0.000 0.985 71 V HN 0.396 nan 8.190 nan 0.000 0.438 72 I N 3.706 124.341 120.570 0.108 0.000 2.634 72 I HA 0.140 4.310 4.170 -0.000 0.000 0.284 72 I C 0.830 177.045 176.117 0.164 0.000 1.124 72 I CA -0.072 61.304 61.300 0.127 0.000 1.417 72 I CB 0.463 38.488 38.000 0.042 0.000 1.396 72 I HN 0.629 nan 8.210 nan 0.000 0.571 73 Q N 4.667 124.528 119.800 0.102 0.000 2.349 73 Q HA 0.042 4.382 4.340 -0.000 0.000 0.287 73 Q C 0.665 176.527 176.000 -0.230 0.000 1.044 73 Q CA 0.386 56.090 55.803 -0.164 0.000 0.918 73 Q CB 0.974 29.525 28.738 -0.312 0.000 1.242 73 Q HN 0.653 nan 8.270 nan 0.000 0.405 74 M N 1.155 120.518 119.600 -0.395 0.000 2.357 74 M HA 0.015 4.495 4.480 -0.000 0.000 0.266 74 M C -0.489 175.237 176.300 -0.957 0.000 1.095 74 M CA 1.133 56.022 55.300 -0.686 0.000 1.156 74 M CB 0.526 32.587 32.600 -0.898 0.000 1.365 74 M HN 0.516 nan 8.290 nan 0.000 0.447 75 Y N -0.880 119.285 120.300 -0.226 0.000 2.477 75 Y HA 0.452 5.002 4.550 -0.000 0.000 0.347 75 Y C -0.537 175.298 175.900 -0.108 0.000 0.981 75 Y CA -1.303 56.726 58.100 -0.118 0.000 1.033 75 Y CB 1.693 40.129 38.460 -0.041 0.000 1.245 75 Y HN -0.227 nan 8.280 nan 0.000 0.455 76 T N 2.528 117.142 114.554 0.100 0.000 2.991 76 T HA 0.326 4.676 4.350 -0.000 0.000 0.303 76 T C -1.333 173.375 174.700 0.013 0.000 1.015 76 T CA -0.971 61.157 62.100 0.047 0.000 1.007 76 T CB 1.103 69.984 68.868 0.022 0.000 1.034 76 T HN 0.544 nan 8.240 nan 0.000 0.446 77 N N 2.919 121.588 118.700 -0.052 0.000 2.710 77 N HA 0.156 4.896 4.740 -0.000 0.000 0.244 77 N C 0.962 176.304 175.510 -0.279 0.000 1.321 77 N CA -0.232 52.749 53.050 -0.114 0.000 0.758 77 N CB 1.040 39.514 38.487 -0.022 0.000 1.284 77 N HN 0.313 nan 8.380 nan 0.000 0.530 78 V N 1.174 120.776 119.914 -0.519 0.000 2.370 78 V HA -0.245 3.875 4.120 -0.000 0.000 0.252 78 V C 1.731 177.631 176.094 -0.324 0.000 1.068 78 V CA 1.755 63.607 62.300 -0.746 0.000 1.061 78 V CB -0.167 31.258 31.823 -0.664 0.000 0.656 78 V HN 0.518 nan 8.190 nan 0.000 0.455 79 D N -0.538 119.739 120.400 -0.203 0.000 2.084 79 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 79 D C 2.302 178.546 176.300 -0.093 0.000 0.985 79 D CA 1.238 55.166 54.000 -0.120 0.000 0.826 79 D CB -0.171 40.573 40.800 -0.094 0.000 0.978 79 D HN 0.361 nan 8.370 nan 0.000 0.456 80 Q N 0.264 120.009 119.800 -0.091 0.000 2.364 80 Q HA -0.060 4.280 4.340 -0.000 0.000 0.207 80 Q C -0.223 175.749 176.000 -0.047 0.000 0.970 80 Q CA 0.669 56.428 55.803 -0.073 0.000 0.888 80 Q CB -0.076 28.617 28.738 -0.075 0.000 0.951 80 Q HN 0.167 nan 8.270 nan 0.000 0.469 81 D N -1.601 118.772 120.400 -0.045 0.000 2.809 81 D HA -0.170 4.470 4.640 -0.000 0.000 0.234 81 D C -1.394 174.948 176.300 0.069 0.000 1.111 81 D CA 0.367 54.389 54.000 0.037 0.000 0.726 81 D CB -1.155 39.689 40.800 0.073 0.000 1.089 81 D HN 0.230 nan 8.370 nan 0.000 0.436 82 L N -0.635 120.629 121.223 0.070 0.000 2.354 82 L HA 0.847 5.187 4.340 -0.000 0.000 0.264 82 L C 0.165 177.149 176.870 0.191 0.000 1.008 82 L CA -1.128 53.798 54.840 0.145 0.000 0.819 82 L CB 2.178 44.323 42.059 0.144 0.000 1.339 82 L HN 0.056 nan 8.230 nan 0.000 0.420 83 V N -1.230 118.785 119.914 0.168 0.000 3.087 83 V HA 1.039 5.159 4.120 -0.000 0.000 0.306 83 V C -0.843 175.114 176.094 -0.228 0.000 1.187 83 V CA -0.251 62.002 62.300 -0.078 0.000 0.999 83 V CB 1.947 33.582 31.823 -0.313 0.000 1.049 83 V HN 0.795 nan 8.190 nan 0.000 0.431 84 G N 2.441 110.918 108.800 -0.538 0.000 2.746 84 G HA2 0.665 4.625 3.960 -0.000 0.000 0.297 84 G HA3 0.665 4.625 3.960 -0.000 0.000 0.297 84 G C -1.705 172.828 174.900 -0.613 0.000 1.426 84 G CA -0.565 44.097 45.100 -0.730 0.000 0.989 84 G HN 0.800 nan 8.290 nan 0.000 0.520 85 W N 0.371 121.511 121.300 -0.267 0.000 2.902 85 W HA 0.433 5.093 4.660 -0.000 0.000 0.346 85 W C -2.460 173.941 176.519 -0.197 0.000 1.139 85 W CA -2.043 55.185 57.345 -0.196 0.000 1.139 85 W CB 1.952 31.341 29.460 -0.119 0.000 1.439 85 W HN 0.278 nan 8.180 nan 0.000 0.558 86 P HA 0.061 nan 4.420 nan 0.000 0.268 86 P C -0.185 177.139 177.300 0.039 0.000 1.204 86 P CA 0.365 63.480 63.100 0.024 0.000 0.768 86 P CB 0.371 32.077 31.700 0.009 0.000 0.842 87 A N 5.927 128.760 122.820 0.022 0.000 2.546 87 A HA 0.206 4.526 4.320 -0.000 0.000 0.243 87 A C -1.833 175.752 177.584 0.000 0.000 1.063 87 A CA -0.650 51.400 52.037 0.023 0.000 0.757 87 A CB -1.344 17.674 19.000 0.029 0.000 0.991 87 A HN 0.436 nan 8.150 nan 0.000 0.503 88 P HA 0.012 nan 4.420 nan 0.000 0.267 88 P C -0.297 176.986 177.300 -0.028 0.000 1.201 88 P CA 0.129 63.202 63.100 -0.044 0.000 0.775 88 P CB 0.378 32.038 31.700 -0.067 0.000 0.854 89 Q N 1.370 121.151 119.800 -0.031 0.000 2.313 89 Q HA 0.298 4.638 4.340 -0.000 0.000 0.266 89 Q C 1.421 177.409 176.000 -0.021 0.000 0.989 89 Q CA 1.240 57.030 55.803 -0.021 0.000 0.890 89 Q CB 0.474 29.199 28.738 -0.021 0.000 1.200 89 Q HN 0.882 nan 8.270 nan 0.000 0.396 90 G N 1.894 110.686 108.800 -0.013 0.000 2.259 90 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 90 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 90 G C 0.340 175.234 174.900 -0.011 0.000 1.001 90 G CA 0.198 45.291 45.100 -0.012 0.000 0.627 90 G HN 0.734 nan 8.290 nan 0.000 0.501 91 S N 0.194 115.887 115.700 -0.012 0.000 2.600 91 S HA 0.725 5.195 4.470 -0.000 0.000 0.265 91 S C 0.190 174.788 174.600 -0.004 0.000 1.325 91 S CA -0.107 58.087 58.200 -0.010 0.000 1.002 91 S CB 1.558 64.754 63.200 -0.007 0.000 0.921 91 S HN 0.577 nan 8.310 nan 0.000 0.554 92 R N 0.573 121.069 120.500 -0.005 0.000 2.562 92 R HA 0.527 4.867 4.340 -0.000 0.000 0.298 92 R C -0.726 175.576 176.300 0.002 0.000 0.961 92 R CA -0.439 55.659 56.100 -0.004 0.000 0.881 92 R CB 2.046 32.337 30.300 -0.014 0.000 1.159 92 R HN 0.658 nan 8.270 nan 0.000 0.450 93 S N 2.485 118.189 115.700 0.008 0.000 2.578 93 S HA 0.439 4.909 4.470 -0.000 0.000 0.283 93 S C 0.059 174.653 174.600 -0.010 0.000 1.195 93 S CA -0.676 57.535 58.200 0.019 0.000 1.050 93 S CB 0.924 64.148 63.200 0.039 0.000 1.012 93 S HN 0.319 nan 8.310 nan 0.000 0.511 94 L N 1.993 123.212 121.223 -0.007 0.000 2.416 94 L HA 0.514 4.854 4.340 -0.000 0.000 0.262 94 L C 0.562 177.385 176.870 -0.079 0.000 1.093 94 L CA -0.578 54.223 54.840 -0.066 0.000 0.801 94 L CB 1.266 43.302 42.059 -0.037 0.000 1.191 94 L HN 0.680 nan 8.230 nan 0.000 0.459 95 T N -1.091 113.345 114.554 -0.197 0.000 2.856 95 T HA 0.518 4.868 4.350 -0.000 0.000 0.283 95 T C -2.665 172.002 174.700 -0.055 0.000 1.008 95 T CA -2.306 59.715 62.100 -0.131 0.000 0.997 95 T CB 1.645 70.414 68.868 -0.166 0.000 0.992 95 T HN 0.185 nan 8.240 nan 0.000 0.454 96 P HA 0.167 nan 4.420 nan 0.000 0.267 96 P C 0.033 177.430 177.300 0.162 0.000 1.200 96 P CA -0.628 62.510 63.100 0.064 0.000 0.772 96 P CB 0.288 32.007 31.700 0.033 0.000 0.855 97 C N 3.097 122.478 119.300 0.134 0.000 2.637 97 C HA 0.286 4.746 4.460 -0.000 0.000 0.418 97 C C 0.897 175.919 174.990 0.053 0.000 1.319 97 C CA 0.469 59.557 59.018 0.117 0.000 1.949 97 C CB -1.205 26.574 27.740 0.066 0.000 2.639 97 C HN 0.706 nan 8.230 nan 0.000 0.594 98 T N 1.556 116.114 114.554 0.007 0.000 3.516 98 T HA 0.316 4.666 4.350 -0.000 0.000 0.245 98 T C 0.133 174.812 174.700 -0.034 0.000 1.077 98 T CA -0.078 62.019 62.100 -0.006 0.000 1.222 98 T CB -0.635 68.236 68.868 0.004 0.000 1.045 98 T HN 1.129 nan 8.240 nan 0.000 0.585 99 C N -1.936 117.346 119.300 -0.030 0.000 3.930 99 C HA 0.654 5.114 4.460 -0.000 0.000 0.315 99 C C 1.562 176.541 174.990 -0.018 0.000 2.485 99 C CA -0.377 58.621 59.018 -0.032 0.000 1.515 99 C CB -0.937 26.770 27.740 -0.054 0.000 3.047 99 C HN 0.921 nan 8.230 nan 0.000 0.451 100 G N 2.669 111.465 108.800 -0.008 0.000 2.410 100 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.286 100 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.286 100 G C 0.174 175.071 174.900 -0.004 0.000 0.884 100 G CA 1.175 46.275 45.100 0.000 0.000 1.130 100 G HN 1.301 nan 8.290 nan 0.000 0.492 101 S N -0.877 114.816 115.700 -0.012 0.000 2.592 101 S HA 0.545 5.015 4.470 -0.000 0.000 0.271 101 S C 1.661 176.244 174.600 -0.028 0.000 1.326 101 S CA 0.427 58.615 58.200 -0.019 0.000 1.024 101 S CB 0.849 64.036 63.200 -0.021 0.000 0.921 101 S HN 1.150 nan 8.310 nan 0.000 0.527 102 S N 1.524 117.204 115.700 -0.034 0.000 2.524 102 S HA 0.242 4.712 4.470 -0.000 0.000 0.215 102 S C -0.223 174.323 174.600 -0.090 0.000 0.986 102 S CA -0.390 57.787 58.200 -0.039 0.000 0.911 102 S CB -0.027 63.162 63.200 -0.018 0.000 0.805 102 S HN 0.715 nan 8.310 nan 0.000 0.501 103 D N 2.404 122.730 120.400 -0.124 0.000 2.396 103 D HA 0.423 5.063 4.640 -0.000 0.000 0.225 103 D C -0.543 175.504 176.300 -0.421 0.000 1.121 103 D CA -0.042 53.813 54.000 -0.241 0.000 0.853 103 D CB 1.269 41.976 40.800 -0.154 0.000 1.043 103 D HN 0.325 nan 8.370 nan 0.000 0.500 104 L N 1.874 122.781 121.223 -0.525 0.000 2.322 104 L HA 0.504 4.844 4.340 -0.000 0.000 0.269 104 L C -0.934 175.441 176.870 -0.825 0.000 1.012 104 L CA -1.085 53.431 54.840 -0.540 0.000 0.815 104 L CB 1.166 43.006 42.059 -0.364 0.000 1.295 104 L HN 0.237 nan 8.230 nan 0.000 0.438 105 Y N 1.412 121.665 120.300 -0.079 0.000 2.346 105 Y HA 0.444 4.994 4.550 -0.000 0.000 0.332 105 Y C -0.513 175.341 175.900 -0.077 0.000 0.985 105 Y CA -0.693 57.372 58.100 -0.059 0.000 1.112 105 Y CB 1.911 40.351 38.460 -0.033 0.000 1.170 105 Y HN 0.263 nan 8.280 nan 0.000 0.447 106 L N 4.501 125.742 121.223 0.029 0.000 2.276 106 L HA 0.669 5.009 4.340 -0.000 0.000 0.286 106 L C -0.971 175.894 176.870 -0.008 0.000 1.061 106 L CA -0.541 54.273 54.840 -0.043 0.000 0.807 106 L CB 0.967 42.939 42.059 -0.146 0.000 1.177 106 L HN 0.429 nan 8.230 nan 0.000 0.429 107 V N 4.660 124.564 119.914 -0.016 0.000 2.364 107 V HA 0.413 4.533 4.120 -0.000 0.000 0.272 107 V C 0.640 176.705 176.094 -0.048 0.000 1.036 107 V CA -0.266 62.031 62.300 -0.004 0.000 0.880 107 V CB 1.023 32.848 31.823 0.003 0.000 0.991 107 V HN 0.948 nan 8.190 nan 0.000 0.460 108 T N 2.343 116.866 114.554 -0.052 0.000 2.847 108 T HA 0.293 4.643 4.350 -0.000 0.000 0.279 108 T C 1.255 175.872 174.700 -0.139 0.000 0.984 108 T CA -0.471 61.536 62.100 -0.155 0.000 0.988 108 T CB 0.811 69.523 68.868 -0.260 0.000 1.040 108 T HN 0.742 nan 8.240 nan 0.000 0.528 109 R N -0.076 120.267 120.500 -0.262 0.000 2.293 109 R HA -0.086 4.254 4.340 -0.000 0.000 0.219 109 R C 0.940 177.100 176.300 -0.234 0.000 1.091 109 R CA 1.110 57.061 56.100 -0.249 0.000 1.004 109 R CB -0.619 29.506 30.300 -0.292 0.000 0.865 109 R HN 0.690 nan 8.270 nan 0.000 0.469 110 H N 0.545 119.627 119.070 0.020 0.000 2.526 110 H HA 0.310 4.866 4.556 -0.000 0.000 0.274 110 H C 0.855 176.236 175.328 0.087 0.000 0.999 110 H CA 0.325 56.422 56.048 0.081 0.000 1.157 110 H CB 0.735 30.601 29.762 0.175 0.000 1.407 110 H HN 0.420 nan 8.280 nan 0.000 0.568 111 A N 1.069 123.961 122.820 0.121 0.000 2.925 111 A HA -0.182 4.138 4.320 -0.000 0.000 0.265 111 A C -0.538 177.115 177.584 0.116 0.000 1.419 111 A CA 0.783 52.876 52.037 0.093 0.000 0.807 111 A CB -1.805 17.255 19.000 0.101 0.000 1.043 111 A HN 0.334 nan 8.150 nan 0.000 0.600 112 D N -0.639 119.854 120.400 0.155 0.000 2.228 112 D HA 0.548 5.188 4.640 -0.000 0.000 0.247 112 D C 0.144 176.515 176.300 0.119 0.000 0.995 112 D CA 0.472 54.567 54.000 0.159 0.000 0.903 112 D CB 2.031 42.993 40.800 0.270 0.000 1.205 112 D HN 0.939 nan 8.370 nan 0.000 0.459 113 V N 1.262 121.230 119.914 0.091 0.000 2.444 113 V HA 0.595 4.715 4.120 -0.000 0.000 0.294 113 V C -0.456 175.708 176.094 0.116 0.000 1.022 113 V CA -0.709 61.643 62.300 0.087 0.000 0.850 113 V CB 0.867 32.718 31.823 0.046 0.000 0.992 113 V HN 0.511 nan 8.190 nan 0.000 0.426 114 I N 4.684 125.332 120.570 0.130 0.000 2.441 114 I HA 0.756 4.926 4.170 -0.000 0.000 0.295 114 I C -2.579 173.624 176.117 0.143 0.000 0.994 114 I CA -2.618 58.757 61.300 0.126 0.000 1.144 114 I CB 2.378 40.439 38.000 0.102 0.000 1.314 114 I HN 0.405 nan 8.210 nan 0.000 0.445 115 P HA 0.162 nan 4.420 nan 0.000 0.271 115 P C -0.779 176.475 177.300 -0.077 0.000 1.216 115 P CA -0.079 63.043 63.100 0.037 0.000 0.776 115 P CB 1.803 33.566 31.700 0.106 0.000 0.881 116 V N 3.972 123.763 119.914 -0.204 0.000 2.623 116 V HA 0.325 4.445 4.120 -0.000 0.000 0.304 116 V C 0.168 176.163 176.094 -0.164 0.000 1.054 116 V CA -0.770 61.445 62.300 -0.142 0.000 0.882 116 V CB 2.074 33.814 31.823 -0.138 0.000 1.002 116 V HN 0.462 nan 8.190 nan 0.000 0.424 117 R N 3.987 124.438 120.500 -0.081 0.000 2.196 117 R HA 0.364 4.704 4.340 -0.000 0.000 0.340 117 R C 0.109 176.403 176.300 -0.009 0.000 1.043 117 R CA -0.283 55.781 56.100 -0.059 0.000 0.883 117 R CB 0.299 30.581 30.300 -0.030 0.000 1.078 117 R HN 0.690 nan 8.270 nan 0.000 0.462 118 R N 3.545 124.040 120.500 -0.008 0.000 2.458 118 R HA 0.019 4.359 4.340 -0.000 0.000 0.303 118 R C -0.118 176.222 176.300 0.067 0.000 1.013 118 R CA 0.288 56.432 56.100 0.073 0.000 1.026 118 R CB 0.536 30.878 30.300 0.070 0.000 0.948 118 R HN 0.563 nan 8.270 nan 0.000 0.417 119 R N 2.221 122.775 120.500 0.091 0.000 2.535 119 R HA 0.272 4.612 4.340 -0.000 0.000 0.323 119 R C 0.234 176.555 176.300 0.034 0.000 0.979 119 R CA 0.098 56.228 56.100 0.050 0.000 1.120 119 R CB 1.546 31.872 30.300 0.044 0.000 1.306 119 R HN 0.830 nan 8.270 nan 0.000 0.540 120 G N -0.386 108.441 108.800 0.044 0.000 2.342 120 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.297 120 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.297 120 G C -0.769 174.122 174.900 -0.016 0.000 1.313 120 G CA -0.547 44.550 45.100 -0.006 0.000 0.830 120 G HN -0.074 nan 8.290 nan 0.000 0.506 121 D N -1.066 119.288 120.400 -0.078 0.000 2.269 121 D HA 0.026 4.666 4.640 -0.000 0.000 0.208 121 D C 2.056 178.148 176.300 -0.347 0.000 0.963 121 D CA 1.961 55.900 54.000 -0.101 0.000 0.864 121 D CB 0.312 41.058 40.800 -0.090 0.000 0.936 121 D HN 0.444 nan 8.370 nan 0.000 0.505 122 S N -1.705 113.681 115.700 -0.524 0.000 2.937 122 S HA 0.317 4.787 4.470 -0.000 0.000 0.252 122 S C 0.232 174.284 174.600 -0.914 0.000 1.022 122 S CA -0.822 56.760 58.200 -1.030 0.000 1.079 122 S CB 0.746 63.621 63.200 -0.541 0.000 1.035 122 S HN 0.014 nan 8.310 nan 0.000 0.594 123 R N 0.320 120.579 120.500 -0.403 0.000 2.771 123 R HA 0.819 5.159 4.340 -0.000 0.000 0.274 123 R C -0.567 175.912 176.300 0.299 0.000 0.987 123 R CA 0.214 56.319 56.100 0.007 0.000 0.908 123 R CB 1.581 31.872 30.300 -0.015 0.000 1.213 123 R HN 0.302 nan 8.270 nan 0.000 0.468 124 G N 0.356 109.332 108.800 0.293 0.000 2.698 124 G HA2 0.461 4.421 3.960 -0.000 0.000 0.293 124 G HA3 0.461 4.421 3.960 -0.000 0.000 0.293 124 G C -1.662 173.311 174.900 0.122 0.000 1.437 124 G CA -0.531 44.693 45.100 0.206 0.000 0.852 124 G HN 0.714 nan 8.290 nan 0.000 0.499 125 S N 0.043 115.782 115.700 0.065 0.000 2.501 125 S HA 0.696 5.166 4.470 -0.000 0.000 0.301 125 S C -0.607 174.008 174.600 0.026 0.000 1.096 125 S CA -0.800 57.428 58.200 0.048 0.000 1.063 125 S CB 1.831 65.052 63.200 0.035 0.000 1.042 125 S HN 0.461 nan 8.310 nan 0.000 0.494 126 L N 2.868 124.111 121.223 0.033 0.000 2.367 126 L HA 0.278 4.618 4.340 -0.000 0.000 0.275 126 L C 0.992 177.873 176.870 0.018 0.000 1.129 126 L CA -0.157 54.697 54.840 0.024 0.000 0.839 126 L CB 0.124 42.206 42.059 0.038 0.000 1.133 126 L HN 0.763 nan 8.230 nan 0.000 0.453 127 L N 1.645 122.874 121.223 0.011 0.000 2.109 127 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 127 L C 0.848 177.728 176.870 0.016 0.000 1.086 127 L CA 1.170 56.017 54.840 0.012 0.000 0.760 127 L CB -0.267 41.799 42.059 0.012 0.000 0.910 127 L HN 0.589 nan 8.230 nan 0.000 0.437 128 S N 1.097 116.809 115.700 0.019 0.000 2.622 128 S HA 0.366 4.836 4.470 -0.000 0.000 0.283 128 S C -2.463 172.150 174.600 0.022 0.000 1.197 128 S CA -1.158 57.051 58.200 0.015 0.000 1.146 128 S CB 0.964 64.168 63.200 0.008 0.000 1.007 128 S HN -0.005 nan 8.310 nan 0.000 0.478 129 P HA 0.134 nan 4.420 nan 0.000 0.264 129 P C -0.617 176.706 177.300 0.039 0.000 1.193 129 P CA -0.219 62.904 63.100 0.038 0.000 0.763 129 P CB 0.552 32.272 31.700 0.034 0.000 0.810 130 R N 3.538 124.080 120.500 0.070 0.000 2.854 130 R HA 0.557 4.896 4.340 -0.000 0.000 0.271 130 R C -2.449 173.922 176.300 0.119 0.000 0.996 130 R CA -2.672 53.481 56.100 0.088 0.000 0.961 130 R CB 0.629 31.029 30.300 0.168 0.000 1.182 130 R HN 0.354 nan 8.270 nan 0.000 0.479 131 P HA 0.093 nan 4.420 nan 0.000 0.275 131 P C 0.939 178.335 177.300 0.159 0.000 1.227 131 P CA -0.358 62.813 63.100 0.118 0.000 0.781 131 P CB 0.446 32.205 31.700 0.098 0.000 0.906 132 I N 1.328 121.975 120.570 0.129 0.000 2.502 132 I HA -0.271 3.899 4.170 -0.000 0.000 0.258 132 I C 1.978 178.176 176.117 0.135 0.000 1.172 132 I CA 1.920 63.301 61.300 0.134 0.000 1.430 132 I CB -2.108 35.959 38.000 0.111 0.000 1.086 132 I HN 0.267 nan 8.210 nan 0.000 0.440 133 S N 0.417 116.200 115.700 0.138 0.000 2.382 133 S HA -0.280 4.190 4.470 -0.000 0.000 0.228 133 S C 2.112 176.824 174.600 0.186 0.000 1.027 133 S CA 1.178 59.463 58.200 0.141 0.000 0.991 133 S CB -1.352 61.924 63.200 0.127 0.000 0.823 133 S HN 0.641 nan 8.310 nan 0.000 0.469 134 Y N 2.158 122.525 120.300 0.112 0.000 2.293 134 Y HA 0.147 4.697 4.550 -0.000 0.000 0.291 134 Y C 1.846 177.836 175.900 0.150 0.000 1.137 134 Y CA 0.695 58.883 58.100 0.147 0.000 1.202 134 Y CB -0.267 38.250 38.460 0.096 0.000 0.990 134 Y HN 0.172 nan 8.280 nan 0.000 0.537 135 L N 0.595 121.743 121.223 -0.125 0.000 2.418 135 L HA -0.007 4.333 4.340 -0.000 0.000 0.218 135 L C 0.697 177.581 176.870 0.023 0.000 1.125 135 L CA 0.701 55.440 54.840 -0.169 0.000 0.835 135 L CB -1.148 40.923 42.059 0.019 0.000 0.953 135 L HN 0.027 nan 8.230 nan 0.000 0.454 136 K N 0.882 121.317 120.400 0.058 0.000 2.511 136 K HA 0.160 4.480 4.320 -0.000 0.000 0.280 136 K C 1.258 177.893 176.600 0.057 0.000 1.008 136 K CA 0.915 57.258 56.287 0.092 0.000 1.050 136 K CB 0.082 32.638 32.500 0.093 0.000 0.889 136 K HN 0.327 nan 8.250 nan 0.000 0.484 137 G N 1.819 110.686 108.800 0.112 0.000 2.199 137 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 137 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 137 G C 0.819 175.785 174.900 0.110 0.000 0.982 137 G CA 0.484 45.646 45.100 0.103 0.000 0.632 137 G HN 0.491 nan 8.290 nan 0.000 0.529 138 S N 0.453 116.250 115.700 0.161 0.000 2.556 138 S HA 0.356 4.826 4.470 -0.000 0.000 0.216 138 S C 1.191 176.081 174.600 0.482 0.000 0.970 138 S CA 0.523 58.853 58.200 0.216 0.000 0.912 138 S CB 0.373 63.587 63.200 0.023 0.000 0.790 138 S HN 0.573 nan 8.310 nan 0.000 0.504 139 S N 1.318 117.257 115.700 0.400 0.000 2.546 139 S HA 0.394 4.864 4.470 -0.000 0.000 0.290 139 S C 1.403 176.142 174.600 0.231 0.000 1.290 139 S CA 0.628 58.947 58.200 0.198 0.000 1.069 139 S CB 0.591 63.849 63.200 0.097 0.000 0.846 139 S HN 0.695 nan 8.310 nan 0.000 0.495 140 G N 2.430 111.348 108.800 0.197 0.000 2.213 140 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.226 140 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.226 140 G C 0.398 175.424 174.900 0.209 0.000 0.992 140 G CA -0.271 44.952 45.100 0.206 0.000 0.632 140 G HN 1.105 nan 8.290 nan 0.000 0.511 141 G N 1.003 109.942 108.800 0.231 0.000 2.606 141 G HA2 0.564 4.524 3.960 -0.000 0.000 0.252 141 G HA3 0.564 4.524 3.960 -0.000 0.000 0.252 141 G C -1.800 173.182 174.900 0.137 0.000 1.206 141 G CA -0.139 45.055 45.100 0.156 0.000 0.861 141 G HN 0.350 nan 8.290 nan 0.000 0.561 142 P HA 0.325 nan 4.420 nan 0.000 0.281 142 P C -0.962 176.343 177.300 0.008 0.000 1.249 142 P CA -0.548 62.581 63.100 0.048 0.000 0.810 142 P CB 1.836 33.557 31.700 0.036 0.000 1.008 143 L N 2.794 123.993 121.223 -0.041 0.000 2.318 143 L HA 0.305 4.645 4.340 -0.000 0.000 0.277 143 L C -0.252 176.565 176.870 -0.089 0.000 1.008 143 L CA -0.679 54.081 54.840 -0.133 0.000 0.846 143 L CB 0.957 42.802 42.059 -0.357 0.000 1.220 143 L HN 0.192 nan 8.230 nan 0.000 0.423 144 L N 2.966 124.183 121.223 -0.009 0.000 2.360 144 L HA 0.508 4.848 4.340 -0.000 0.000 0.271 144 L C 0.372 177.295 176.870 0.089 0.000 1.057 144 L CA -0.553 54.325 54.840 0.063 0.000 0.803 144 L CB 1.250 43.380 42.059 0.118 0.000 1.207 144 L HN 0.681 nan 8.230 nan 0.000 0.445 145 C N 0.908 120.270 119.300 0.103 0.000 2.345 145 C HA 0.528 4.988 4.460 -0.000 0.000 0.369 145 C C -1.160 173.960 174.990 0.218 0.000 1.273 145 C CA -1.344 57.730 59.018 0.093 0.000 2.310 145 C CB 0.725 28.489 27.740 0.040 0.000 2.219 145 C HN 0.755 nan 8.230 nan 0.000 0.587 146 P HA -0.006 nan 4.420 nan 0.000 0.221 146 P C 1.183 178.538 177.300 0.092 0.000 1.145 146 P CA 2.356 65.593 63.100 0.229 0.000 0.795 146 P CB -0.116 31.695 31.700 0.184 0.000 0.775 147 A N -1.026 121.832 122.820 0.062 0.000 2.251 147 A HA 0.447 4.767 4.320 -0.000 0.000 0.209 147 A C 1.529 179.235 177.584 0.204 0.000 1.187 147 A CA 0.600 52.658 52.037 0.036 0.000 0.823 147 A CB -1.175 17.727 19.000 -0.163 0.000 0.846 147 A HN 0.227 nan 8.150 nan 0.000 0.486 148 G N -0.604 108.314 108.800 0.198 0.000 2.182 148 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 148 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 148 G C -0.122 174.918 174.900 0.234 0.000 1.042 148 G CA 0.322 45.535 45.100 0.188 0.000 0.775 148 G HN 0.765 nan 8.290 nan 0.000 0.501 149 H N -0.331 118.755 119.070 0.026 0.000 2.529 149 H HA 0.605 5.161 4.556 -0.000 0.000 0.348 149 H C 0.604 175.937 175.328 0.009 0.000 1.152 149 H CA -0.432 55.626 56.048 0.017 0.000 1.202 149 H CB 1.871 31.642 29.762 0.015 0.000 1.562 149 H HN 0.482 nan 8.280 nan 0.000 0.515 150 A N 2.416 125.280 122.820 0.074 0.000 2.492 150 A HA 0.184 4.504 4.320 -0.000 0.000 0.254 150 A C 0.815 178.415 177.584 0.027 0.000 1.091 150 A CA -0.218 51.837 52.037 0.032 0.000 0.768 150 A CB 0.143 19.148 19.000 0.008 0.000 1.028 150 A HN 0.547 nan 8.150 nan 0.000 0.498 151 V N 2.518 122.425 119.914 -0.012 0.000 3.048 151 V HA 0.422 4.542 4.120 -0.000 0.000 0.241 151 V C 1.255 177.352 176.094 0.005 0.000 1.129 151 V CA 1.309 63.595 62.300 -0.024 0.000 1.128 151 V CB 0.023 31.782 31.823 -0.105 0.000 0.849 151 V HN 1.213 nan 8.190 nan 0.000 0.475 152 G N -0.503 108.272 108.800 -0.042 0.000 2.550 152 G HA2 0.562 4.522 3.960 -0.000 0.000 0.293 152 G HA3 0.562 4.522 3.960 -0.000 0.000 0.293 152 G C -2.499 172.441 174.900 0.068 0.000 1.402 152 G CA -0.527 44.632 45.100 0.099 0.000 0.784 152 G HN -0.076 nan 8.290 nan 0.000 0.482 153 L N 0.720 122.036 121.223 0.155 0.000 2.333 153 L HA 0.552 4.892 4.340 -0.000 0.000 0.280 153 L C -0.082 176.945 176.870 0.261 0.000 1.004 153 L CA -0.866 54.069 54.840 0.158 0.000 0.820 153 L CB 1.306 43.428 42.059 0.105 0.000 1.247 153 L HN 0.545 nan 8.230 nan 0.000 0.416 154 F N 3.651 123.664 119.950 0.104 0.000 2.629 154 F HA 0.051 4.578 4.527 -0.000 0.000 0.369 154 F C 1.259 177.147 175.800 0.145 0.000 1.125 154 F CA 0.811 58.888 58.000 0.129 0.000 1.330 154 F CB 0.392 39.438 39.000 0.078 0.000 1.071 154 F HN 0.675 nan 8.300 nan 0.000 0.595 155 R N 3.004 123.250 120.500 -0.422 0.000 2.562 155 R HA 0.601 4.941 4.340 -0.000 0.000 0.191 155 R C -1.034 174.974 176.300 -0.487 0.000 0.835 155 R CA 0.567 56.481 56.100 -0.310 0.000 1.036 155 R CB 0.497 30.759 30.300 -0.062 0.000 1.437 155 R HN 0.700 nan 8.270 nan 0.000 0.654 156 A N 0.447 122.912 122.820 -0.591 0.000 2.604 156 A HA 0.739 5.059 4.320 -0.000 0.000 0.295 156 A C -1.637 175.876 177.584 -0.117 0.000 1.067 156 A CA -0.413 51.398 52.037 -0.378 0.000 0.683 156 A CB 1.565 20.451 19.000 -0.190 0.000 1.281 156 A HN 0.279 nan 8.150 nan 0.000 0.407 157 A N 0.580 123.431 122.820 0.052 0.000 2.309 157 A HA 0.630 4.950 4.320 -0.000 0.000 0.298 157 A C -0.436 177.219 177.584 0.118 0.000 1.165 157 A CA -0.369 51.807 52.037 0.232 0.000 0.821 157 A CB 0.540 19.704 19.000 0.274 0.000 1.102 157 A HN 1.396 nan 8.150 nan 0.000 0.500 158 V N 2.936 122.925 119.914 0.126 0.000 2.304 158 V HA 0.376 4.496 4.120 -0.000 0.000 0.269 158 V C 0.146 176.285 176.094 0.075 0.000 1.036 158 V CA -0.338 62.008 62.300 0.077 0.000 0.840 158 V CB -0.527 31.339 31.823 0.072 0.000 1.036 158 V HN 1.129 nan 8.190 nan 0.000 0.466 159 C N 2.356 121.691 119.300 0.059 0.000 3.044 159 C HA 1.033 5.493 4.460 -0.000 0.000 0.315 159 C C -0.064 174.949 174.990 0.039 0.000 1.320 159 C CA -0.637 58.415 59.018 0.056 0.000 1.582 159 C CB 1.758 29.538 27.740 0.066 0.000 2.039 159 C HN 0.729 nan 8.230 nan 0.000 0.466 160 T N -0.408 114.168 114.554 0.037 0.000 3.041 160 T HA 0.645 4.995 4.350 -0.000 0.000 0.321 160 T C -0.182 174.535 174.700 0.029 0.000 1.184 160 T CA -0.657 61.460 62.100 0.028 0.000 1.050 160 T CB 1.229 70.111 68.868 0.024 0.000 1.159 160 T HN 0.992 nan 8.240 nan 0.000 0.469 161 R N 0.692 121.207 120.500 0.024 0.000 3.875 161 R HA -0.233 4.107 4.340 -0.000 0.000 0.321 161 R C 1.233 177.551 176.300 0.030 0.000 1.196 161 R CA 1.245 57.359 56.100 0.024 0.000 0.868 161 R CB -2.261 28.052 30.300 0.022 0.000 1.333 161 R HN 2.055 nan 8.270 nan 0.000 0.522 162 G N -1.644 107.178 108.800 0.035 0.000 2.157 162 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.248 162 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.248 162 G C 0.013 174.946 174.900 0.054 0.000 0.979 162 G CA 0.107 45.234 45.100 0.044 0.000 0.650 162 G HN 0.267 nan 8.290 nan 0.000 0.529 163 V N 1.141 121.086 119.914 0.051 0.000 2.409 163 V HA 0.766 4.886 4.120 -0.000 0.000 0.291 163 V C 0.690 176.824 176.094 0.065 0.000 1.020 163 V CA -0.386 61.949 62.300 0.058 0.000 0.848 163 V CB 1.483 33.333 31.823 0.045 0.000 0.990 163 V HN 1.088 nan 8.190 nan 0.000 0.430 164 A N 4.653 127.524 122.820 0.084 0.000 2.409 164 A HA 0.503 4.823 4.320 -0.000 0.000 0.267 164 A C 0.768 178.399 177.584 0.079 0.000 1.127 164 A CA -0.138 51.955 52.037 0.094 0.000 0.795 164 A CB 0.225 19.299 19.000 0.124 0.000 1.061 164 A HN 0.946 nan 8.150 nan 0.000 0.502 165 K N 1.222 121.665 120.400 0.072 0.000 2.425 165 K HA 0.449 4.769 4.320 -0.000 0.000 0.201 165 K C 0.324 176.962 176.600 0.063 0.000 1.128 165 K CA 0.817 57.139 56.287 0.058 0.000 1.000 165 K CB 0.939 33.467 32.500 0.045 0.000 0.961 165 K HN 0.769 nan 8.250 nan 0.000 0.555 166 A N 0.875 123.745 122.820 0.083 0.000 2.583 166 A HA 0.718 5.038 4.320 -0.000 0.000 0.289 166 A C -1.483 176.191 177.584 0.150 0.000 1.151 166 A CA -0.703 51.393 52.037 0.099 0.000 0.695 166 A CB 1.563 20.612 19.000 0.082 0.000 1.290 166 A HN -0.020 nan 8.150 nan 0.000 0.419 167 V N -1.666 118.366 119.914 0.197 0.000 2.888 167 V HA 0.708 4.828 4.120 -0.000 0.000 0.309 167 V C -1.655 174.623 176.094 0.308 0.000 1.114 167 V CA -0.836 61.654 62.300 0.317 0.000 0.940 167 V CB 2.117 34.187 31.823 0.411 0.000 1.021 167 V HN 0.744 nan 8.190 nan 0.000 0.426 168 D N 3.688 124.233 120.400 0.241 0.000 2.193 168 D HA 0.657 5.297 4.640 -0.000 0.000 0.244 168 D C -0.742 175.675 176.300 0.195 0.000 1.064 168 D CA 0.264 54.331 54.000 0.113 0.000 0.845 168 D CB 2.048 42.843 40.800 -0.009 0.000 1.148 168 D HN 0.675 nan 8.370 nan 0.000 0.464 169 F N -0.395 119.585 119.950 0.049 0.000 2.640 169 F HA 0.619 5.146 4.527 -0.000 0.000 0.324 169 F C -0.738 175.061 175.800 -0.001 0.000 1.077 169 F CA -1.287 56.742 58.000 0.048 0.000 0.965 169 F CB 0.918 39.975 39.000 0.096 0.000 1.351 169 F HN 0.047 nan 8.300 nan 0.000 0.487 170 I N 3.874 124.555 120.570 0.185 0.000 2.307 170 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 170 I C -2.247 173.954 176.117 0.141 0.000 1.054 170 I CA -2.116 59.203 61.300 0.032 0.000 1.218 170 I CB 1.054 39.048 38.000 -0.008 0.000 1.398 170 I HN 0.309 nan 8.210 nan 0.000 0.475 171 P HA -0.002 nan 4.420 nan 0.000 0.269 171 P C 1.146 178.449 177.300 0.005 0.000 1.209 171 P CA -0.057 63.143 63.100 0.167 0.000 0.776 171 P CB 1.525 33.261 31.700 0.060 0.000 0.876 172 V N 2.360 122.270 119.914 -0.005 0.000 2.527 172 V HA -0.262 3.858 4.120 -0.000 0.000 0.255 172 V C 2.291 178.298 176.094 -0.145 0.000 1.081 172 V CA 2.095 64.329 62.300 -0.110 0.000 1.092 172 V CB -1.374 30.409 31.823 -0.068 0.000 0.673 172 V HN 0.532 nan 8.190 nan 0.000 0.470 173 E N 0.410 120.556 120.200 -0.090 0.000 2.118 173 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 173 E C 2.003 178.523 176.600 -0.135 0.000 0.992 173 E CA 1.312 57.656 56.400 -0.093 0.000 0.804 173 E CB -0.483 29.181 29.700 -0.060 0.000 0.741 173 E HN 0.611 nan 8.360 nan 0.000 0.458 174 N N -0.236 118.371 118.700 -0.155 0.000 2.289 174 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 174 N C 1.199 176.546 175.510 -0.272 0.000 1.016 174 N CA 0.582 53.525 53.050 -0.179 0.000 0.872 174 N CB -0.100 38.288 38.487 -0.165 0.000 0.973 174 N HN 0.078 nan 8.380 nan 0.000 0.433 175 L N 0.872 121.850 121.223 -0.408 0.000 2.027 175 L HA -0.066 4.274 4.340 -0.000 0.000 0.206 175 L C 2.023 178.662 176.870 -0.385 0.000 1.074 175 L CA 1.510 55.933 54.840 -0.695 0.000 0.745 175 L CB -0.840 40.648 42.059 -0.952 0.000 0.898 175 L HN 0.044 nan 8.230 nan 0.000 0.433 176 E N -0.896 119.162 120.200 -0.236 0.000 2.110 176 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 176 E C 2.236 178.777 176.600 -0.098 0.000 0.988 176 E CA 1.705 58.028 56.400 -0.129 0.000 0.804 176 E CB -0.331 29.319 29.700 -0.084 0.000 0.745 176 E HN 0.636 nan 8.360 nan 0.000 0.458 177 T N -2.860 111.632 114.554 -0.103 0.000 2.896 177 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 177 T C 2.031 176.700 174.700 -0.052 0.000 1.050 177 T CA 1.439 63.499 62.100 -0.066 0.000 1.140 177 T CB -0.564 68.265 68.868 -0.066 0.000 0.877 177 T HN -0.032 nan 8.240 nan 0.000 0.457 178 T N 1.973 116.479 114.554 -0.080 0.000 2.788 178 T HA 0.103 4.453 4.350 -0.000 0.000 0.268 178 T C 1.964 176.681 174.700 0.028 0.000 1.044 178 T CA 1.396 63.486 62.100 -0.017 0.000 1.139 178 T CB -0.414 68.446 68.868 -0.013 0.000 0.867 178 T HN 0.363 nan 8.240 nan 0.000 0.454 179 M N 0.339 119.878 119.600 -0.101 0.000 2.175 179 M HA 0.007 4.487 4.480 -0.000 0.000 0.264 179 M C 2.386 178.738 176.300 0.087 0.000 1.063 179 M CA 1.197 56.389 55.300 -0.180 0.000 1.119 179 M CB -0.249 32.173 32.600 -0.295 0.000 1.377 179 M HN 0.007 nan 8.290 nan 0.000 0.415 180 R N 0.219 120.739 120.500 0.034 0.000 2.339 180 R HA 0.027 4.367 4.340 -0.000 0.000 0.199 180 R C -0.201 176.133 176.300 0.057 0.000 1.018 180 R CA 0.294 56.421 56.100 0.046 0.000 1.036 180 R CB 0.272 30.580 30.300 0.013 0.000 0.899 180 R HN 0.220 nan 8.270 nan 0.000 0.473 181 S N 0.000 115.746 115.700 0.077 0.000 2.498 181 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 181 S CA 0.000 58.241 58.200 0.069 0.000 1.107 181 S CB 0.000 63.226 63.200 0.044 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517