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 2xcf_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 PISYLKGSAG GPLLCPAGHA DATA SEQUENCE VGLFRAAVCT RGVAKAVDFI PVENLETTMR 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 0.000 177.540 177.584 -0.074 0.000 1.274 1 A CA 0.000 51.976 52.037 -0.101 0.000 0.836 1 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 2 P HA 0.531 nan 4.420 nan 0.000 0.271 2 P C -0.494 176.736 177.300 -0.117 0.000 1.218 2 P CA -0.112 62.919 63.100 -0.115 0.000 0.780 2 P CB 0.318 31.960 31.700 -0.096 0.000 0.901 3 I N 2.072 122.539 120.570 -0.171 0.000 2.517 3 I HA 0.161 4.334 4.170 0.004 0.000 0.285 3 I C 0.973 177.033 176.117 -0.096 0.000 1.106 3 I CA 0.351 61.569 61.300 -0.137 0.000 1.402 3 I CB 0.370 38.265 38.000 -0.176 0.000 1.399 3 I HN 0.532 nan 8.210 nan 0.000 0.535 4 T N 2.963 117.487 114.554 -0.049 0.000 2.896 4 T HA 0.898 5.250 4.350 0.004 0.000 0.297 4 T C -0.806 173.899 174.700 0.008 0.000 1.108 4 T CA -0.932 61.161 62.100 -0.012 0.000 1.004 4 T CB 2.138 71.013 68.868 0.011 0.000 1.159 4 T HN 0.683 nan 8.240 nan 0.000 0.499 5 A N 1.602 124.444 122.820 0.036 0.000 2.486 5 A HA 0.829 5.152 4.320 0.004 0.000 0.300 5 A C -1.405 176.243 177.584 0.107 0.000 1.048 5 A CA -1.133 50.910 52.037 0.011 0.000 0.696 5 A CB 1.167 20.160 19.000 -0.011 0.000 1.278 5 A HN 1.386 nan 8.150 nan 0.000 0.405 6 Y N -0.465 119.844 120.300 0.014 0.000 2.545 6 Y HA 0.874 5.426 4.550 0.003 0.000 0.348 6 Y C -0.128 175.783 175.900 0.018 0.000 1.002 6 Y CA -0.980 57.131 58.100 0.019 0.000 1.039 6 Y CB 1.523 39.990 38.460 0.013 0.000 1.271 6 Y HN 0.987 nan 8.280 nan 0.000 0.467 7 A N 2.511 125.460 122.820 0.216 0.000 2.325 7 A HA 0.744 5.067 4.320 0.004 0.000 0.333 7 A C -1.109 176.588 177.584 0.189 0.000 1.155 7 A CA -0.895 51.212 52.037 0.118 0.000 0.814 7 A CB 1.360 20.405 19.000 0.076 0.000 1.206 7 A HN 0.849 nan 8.150 nan 0.000 0.482 8 Q N 0.542 120.413 119.800 0.117 0.000 2.305 8 Q HA 0.370 4.712 4.340 0.004 0.000 0.271 8 Q C -1.098 174.928 176.000 0.044 0.000 1.046 8 Q CA -0.450 55.415 55.803 0.103 0.000 0.798 8 Q CB 2.566 31.383 28.738 0.133 0.000 1.286 8 Q HN 0.821 nan 8.270 nan 0.000 0.435 9 Q N 0.890 120.710 119.800 0.033 0.000 2.267 9 Q HA 0.233 4.575 4.340 0.004 0.000 0.255 9 Q C 0.231 176.234 176.000 0.004 0.000 0.923 9 Q CA 0.131 55.940 55.803 0.010 0.000 0.925 9 Q CB 0.881 29.626 28.738 0.011 0.000 1.195 9 Q HN 0.825 nan 8.270 nan 0.000 0.417 10 T N 0.850 115.397 114.554 -0.012 0.000 2.985 10 T HA 0.377 4.730 4.350 0.004 0.000 0.254 10 T C 0.416 175.103 174.700 -0.022 0.000 1.021 10 T CA -0.243 61.848 62.100 -0.015 0.000 0.957 10 T CB 0.448 69.303 68.868 -0.023 0.000 1.047 10 T HN 0.472 nan 8.240 nan 0.000 0.511 11 R N -0.095 120.390 120.500 -0.026 0.000 2.668 11 R HA 0.619 4.961 4.340 0.004 0.000 0.272 11 R C -0.437 175.849 176.300 -0.024 0.000 1.019 11 R CA -0.770 55.312 56.100 -0.029 0.000 0.894 11 R CB 2.212 32.486 30.300 -0.042 0.000 1.228 11 R HN 0.305 nan 8.270 nan 0.000 0.460 12 G N 0.763 109.552 108.800 -0.020 0.000 2.531 12 G HA2 0.316 4.279 3.960 0.004 0.000 0.313 12 G HA3 0.316 4.279 3.960 0.004 0.000 0.313 12 G C 0.671 175.560 174.900 -0.018 0.000 1.238 12 G CA -0.612 44.479 45.100 -0.015 0.000 0.994 12 G HN 0.450 nan 8.290 nan 0.000 0.493 13 L N -0.251 120.965 121.223 -0.012 0.000 1.991 13 L HA -0.165 4.177 4.340 0.004 0.000 0.221 13 L C 2.917 179.778 176.870 -0.014 0.000 1.079 13 L CA 1.685 56.518 54.840 -0.012 0.000 0.778 13 L CB -0.484 41.572 42.059 -0.005 0.000 0.893 13 L HN 0.567 nan 8.230 nan 0.000 0.437 14 L N -1.357 119.859 121.223 -0.011 0.000 2.012 14 L HA -0.204 4.138 4.340 0.004 0.000 0.210 14 L C 2.369 179.229 176.870 -0.017 0.000 1.073 14 L CA 1.613 56.446 54.840 -0.012 0.000 0.748 14 L CB -1.017 41.036 42.059 -0.010 0.000 0.891 14 L HN 0.507 nan 8.230 nan 0.000 0.431 15 G N -1.441 107.348 108.800 -0.020 0.000 2.448 15 G HA2 -0.312 3.651 3.960 0.004 0.000 0.219 15 G HA3 -0.312 3.651 3.960 0.004 0.000 0.219 15 G C 1.799 176.679 174.900 -0.032 0.000 1.127 15 G CA 0.754 45.839 45.100 -0.025 0.000 0.766 15 G HN 0.546 nan 8.290 nan 0.000 0.552 16 C N 0.298 119.577 119.300 -0.034 0.000 2.462 16 C HA 0.072 4.534 4.460 0.004 0.000 0.278 16 C C 2.807 177.775 174.990 -0.037 0.000 1.253 16 C CA 0.905 59.897 59.018 -0.043 0.000 1.713 16 C CB -1.094 26.619 27.740 -0.045 0.000 2.049 16 C HN 0.447 nan 8.230 nan 0.000 0.477 17 I N 1.031 121.585 120.570 -0.026 0.000 2.118 17 I HA -0.241 3.932 4.170 0.004 0.000 0.241 17 I C 2.430 178.534 176.117 -0.022 0.000 1.070 17 I CA 2.286 63.574 61.300 -0.020 0.000 1.327 17 I CB -0.441 37.551 38.000 -0.013 0.000 1.034 17 I HN 0.351 nan 8.210 nan 0.000 0.405 18 I N 0.123 120.680 120.570 -0.022 0.000 2.163 18 I HA -0.302 3.870 4.170 0.004 0.000 0.243 18 I C 2.507 178.607 176.117 -0.028 0.000 1.085 18 I CA 1.785 63.072 61.300 -0.022 0.000 1.347 18 I CB -0.651 37.338 38.000 -0.020 0.000 1.044 18 I HN 0.247 nan 8.210 nan 0.000 0.408 19 T N -0.694 113.839 114.554 -0.036 0.000 2.788 19 T HA -0.200 4.153 4.350 0.004 0.000 0.268 19 T C 2.095 176.764 174.700 -0.050 0.000 1.044 19 T CA 1.612 63.684 62.100 -0.046 0.000 1.139 19 T CB -0.335 68.499 68.868 -0.057 0.000 0.867 19 T HN 0.329 nan 8.240 nan 0.000 0.454 20 S N 0.998 116.670 115.700 -0.047 0.000 2.365 20 S HA -0.084 4.389 4.470 0.004 0.000 0.225 20 S C 1.974 176.556 174.600 -0.030 0.000 1.039 20 S CA 1.161 59.336 58.200 -0.042 0.000 1.033 20 S CB -0.506 62.676 63.200 -0.031 0.000 0.887 20 S HN 0.473 nan 8.310 nan 0.000 0.447 21 L N 0.734 121.943 121.223 -0.023 0.000 2.072 21 L HA -0.030 4.312 4.340 0.004 0.000 0.205 21 L C 2.875 179.733 176.870 -0.019 0.000 1.079 21 L CA 1.624 56.454 54.840 -0.016 0.000 0.752 21 L CB -1.417 40.634 42.059 -0.012 0.000 0.906 21 L HN 0.451 nan 8.230 nan 0.000 0.436 22 T N -2.615 111.925 114.554 -0.024 0.000 2.951 22 T HA 0.032 4.385 4.350 0.004 0.000 0.268 22 T C 1.666 176.348 174.700 -0.030 0.000 1.073 22 T CA 0.628 62.714 62.100 -0.025 0.000 1.134 22 T CB -0.434 68.418 68.868 -0.026 0.000 0.884 22 T HN 0.494 nan 8.240 nan 0.000 0.479 23 G N 1.656 110.432 108.800 -0.040 0.000 2.187 23 G HA2 -0.340 3.622 3.960 0.004 0.000 0.261 23 G HA3 -0.340 3.622 3.960 0.004 0.000 0.261 23 G C 0.147 175.011 174.900 -0.060 0.000 1.000 23 G CA 0.410 45.478 45.100 -0.054 0.000 0.718 23 G HN 0.776 nan 8.290 nan 0.000 0.519 24 R N 0.383 120.851 120.500 -0.052 0.000 2.310 24 R HA 0.493 4.835 4.340 0.004 0.000 0.324 24 R C -1.574 174.693 176.300 -0.055 0.000 0.955 24 R CA -0.676 55.394 56.100 -0.050 0.000 0.830 24 R CB 0.842 31.120 30.300 -0.038 0.000 1.154 24 R HN 0.102 nan 8.270 nan 0.000 0.458 25 D N 3.400 123.762 120.400 -0.064 0.000 2.505 25 D HA 0.178 4.821 4.640 0.004 0.000 0.250 25 D C -0.269 175.997 176.300 -0.056 0.000 1.164 25 D CA -0.452 53.508 54.000 -0.066 0.000 0.870 25 D CB 1.623 42.370 40.800 -0.089 0.000 1.160 25 D HN 0.424 nan 8.370 nan 0.000 0.549 26 K N 1.661 122.034 120.400 -0.045 0.000 2.393 26 K HA 0.144 4.467 4.320 0.004 0.000 0.193 26 K C 0.337 176.916 176.600 -0.035 0.000 1.026 26 K CA -0.340 55.925 56.287 -0.037 0.000 1.064 26 K CB 0.209 32.691 32.500 -0.029 0.000 0.833 26 K HN 0.288 nan 8.250 nan 0.000 0.521 27 N N 2.388 121.064 118.700 -0.039 0.000 2.395 27 N HA -0.089 4.654 4.740 0.004 0.000 0.246 27 N C -0.308 175.181 175.510 -0.034 0.000 1.246 27 N CA 0.354 53.383 53.050 -0.035 0.000 0.879 27 N CB 0.422 38.885 38.487 -0.041 0.000 1.098 27 N HN 0.127 nan 8.380 nan 0.000 0.444 28 Q N 0.960 120.745 119.800 -0.025 0.000 2.327 28 Q HA 0.271 4.613 4.340 0.004 0.000 0.254 28 Q C -1.114 174.872 176.000 -0.024 0.000 0.952 28 Q CA -0.382 55.409 55.803 -0.021 0.000 0.884 28 Q CB 0.768 29.499 28.738 -0.012 0.000 1.224 28 Q HN 0.288 nan 8.270 nan 0.000 0.422 29 V N 4.072 123.971 119.914 -0.025 0.000 2.398 29 V HA 0.405 4.528 4.120 0.004 0.000 0.286 29 V C -0.483 175.601 176.094 -0.016 0.000 1.026 29 V CA -0.425 61.858 62.300 -0.028 0.000 0.868 29 V CB 1.608 33.408 31.823 -0.039 0.000 0.982 29 V HN 0.840 nan 8.190 nan 0.000 0.443 30 E N 2.038 122.229 120.200 -0.015 0.000 2.392 30 E HA 0.770 5.122 4.350 0.004 0.000 0.269 30 E C 0.020 176.605 176.600 -0.026 0.000 0.924 30 E CA -0.280 56.114 56.400 -0.009 0.000 0.784 30 E CB 2.367 32.071 29.700 0.008 0.000 1.292 30 E HN 1.092 nan 8.360 nan 0.000 0.447 31 G N 0.843 109.625 108.800 -0.030 0.000 2.756 31 G HA2 -0.219 3.743 3.960 0.004 0.000 0.678 31 G HA3 -0.219 3.743 3.960 0.004 0.000 0.678 31 G C -0.095 174.787 174.900 -0.031 0.000 1.349 31 G CA -0.175 44.891 45.100 -0.057 0.000 0.847 31 G HN 0.543 nan 8.290 nan 0.000 0.548 32 E N -1.437 118.743 120.200 -0.034 0.000 2.276 32 E HA 0.334 4.687 4.350 0.004 0.000 0.193 32 E C 1.000 177.611 176.600 0.019 0.000 0.983 32 E CA 0.943 57.345 56.400 0.003 0.000 0.861 32 E CB 0.655 30.358 29.700 0.005 0.000 0.817 32 E HN 0.570 nan 8.360 nan 0.000 0.485 33 V N 2.087 121.996 119.914 -0.009 0.000 2.487 33 V HA 0.298 4.420 4.120 0.004 0.000 0.298 33 V C -0.598 175.485 176.094 -0.018 0.000 1.028 33 V CA -0.991 61.314 62.300 0.008 0.000 0.860 33 V CB 1.746 33.572 31.823 0.004 0.000 0.991 33 V HN 0.003 nan 8.190 nan 0.000 0.427 34 Q N 3.953 123.748 119.800 -0.009 0.000 2.293 34 Q HA 0.581 4.924 4.340 0.004 0.000 0.261 34 Q C -0.574 175.383 176.000 -0.071 0.000 0.960 34 Q CA -0.458 55.316 55.803 -0.047 0.000 0.882 34 Q CB 2.681 31.385 28.738 -0.058 0.000 1.275 34 Q HN 0.667 nan 8.270 nan 0.000 0.445 35 I N 2.763 123.276 120.570 -0.095 0.000 2.416 35 I HA 0.229 4.402 4.170 0.004 0.000 0.288 35 I C 0.383 176.380 176.117 -0.201 0.000 1.051 35 I CA -0.697 60.525 61.300 -0.130 0.000 1.375 35 I CB 0.690 38.628 38.000 -0.102 0.000 1.407 35 I HN 0.262 nan 8.210 nan 0.000 0.516 36 V N 2.124 121.839 119.914 -0.332 0.000 2.823 36 V HA 0.748 4.870 4.120 0.004 0.000 0.312 36 V C -0.463 175.270 176.094 -0.602 0.000 1.072 36 V CA -0.361 61.658 62.300 -0.468 0.000 0.937 36 V CB 1.930 33.431 31.823 -0.536 0.000 1.013 36 V HN 0.675 nan 8.190 nan 0.000 0.430 37 S N 1.299 116.755 115.700 -0.407 0.000 2.549 37 S HA 0.874 5.346 4.470 0.004 0.000 0.280 37 S C -0.131 174.390 174.600 -0.132 0.000 1.109 37 S CA 0.084 58.129 58.200 -0.258 0.000 0.905 37 S CB 2.114 65.232 63.200 -0.137 0.000 1.081 37 S HN 1.458 nan 8.310 nan 0.000 0.477 38 T N -0.052 114.509 114.554 0.010 0.000 2.870 38 T HA 0.723 5.076 4.350 0.004 0.000 0.277 38 T C 1.457 176.180 174.700 0.039 0.000 1.000 38 T CA -0.111 62.023 62.100 0.057 0.000 0.982 38 T CB 0.597 69.550 68.868 0.143 0.000 1.249 38 T HN 0.604 nan 8.240 nan 0.000 0.589 39 A N 0.409 123.251 122.820 0.035 0.000 2.032 39 A HA -0.005 4.317 4.320 0.004 0.000 0.221 39 A C 2.226 179.832 177.584 0.037 0.000 1.165 39 A CA 2.412 54.465 52.037 0.026 0.000 0.645 39 A CB -1.488 17.525 19.000 0.021 0.000 0.807 39 A HN 1.162 nan 8.150 nan 0.000 0.453 40 T N -5.438 109.151 114.554 0.057 0.000 2.975 40 T HA 0.371 4.723 4.350 0.004 0.000 0.261 40 T C 0.420 175.172 174.700 0.087 0.000 0.984 40 T CA -0.092 62.043 62.100 0.058 0.000 0.911 40 T CB 0.230 69.126 68.868 0.046 0.000 1.127 40 T HN 0.375 nan 8.240 nan 0.000 0.514 41 Q N 0.699 120.584 119.800 0.141 0.000 2.345 41 Q HA 0.585 4.928 4.340 0.004 0.000 0.275 41 Q C -1.636 174.533 176.000 0.283 0.000 1.063 41 Q CA -0.559 55.379 55.803 0.226 0.000 0.819 41 Q CB 2.715 31.606 28.738 0.255 0.000 1.356 41 Q HN 0.226 nan 8.270 nan 0.000 0.418 42 T N 1.840 116.540 114.554 0.243 0.000 2.863 42 T HA 0.849 5.201 4.350 0.004 0.000 0.285 42 T C -1.307 173.531 174.700 0.229 0.000 1.009 42 T CA -0.276 61.871 62.100 0.078 0.000 0.989 42 T CB 0.494 69.351 68.868 -0.018 0.000 1.004 42 T HN 0.482 nan 8.240 nan 0.000 0.455 43 F N 1.972 121.910 119.950 -0.021 0.000 3.306 43 F HA 0.722 5.251 4.527 0.003 0.000 0.326 43 F C -2.296 173.500 175.800 -0.007 0.000 1.169 43 F CA -1.495 56.492 58.000 -0.022 0.000 0.883 43 F CB 0.729 39.705 39.000 -0.039 0.000 1.505 43 F HN 0.435 nan 8.300 nan 0.000 0.504 44 L N 1.208 122.547 121.223 0.193 0.000 2.341 44 L HA 0.915 5.258 4.340 0.004 0.000 0.267 44 L C -0.769 176.212 176.870 0.184 0.000 1.009 44 L CA -1.278 53.621 54.840 0.097 0.000 0.819 44 L CB 1.917 44.044 42.059 0.112 0.000 1.323 44 L HN 0.970 nan 8.230 nan 0.000 0.425 45 A N 0.807 123.705 122.820 0.130 0.000 2.374 45 A HA 0.777 5.100 4.320 0.004 0.000 0.305 45 A C -0.707 176.985 177.584 0.180 0.000 1.053 45 A CA -0.411 51.755 52.037 0.214 0.000 0.726 45 A CB 1.604 20.742 19.000 0.231 0.000 1.229 45 A HN 0.596 nan 8.150 nan 0.000 0.431 46 T N 1.538 116.234 114.554 0.238 0.000 2.797 46 T HA 0.378 4.730 4.350 0.004 0.000 0.279 46 T C -0.359 174.501 174.700 0.267 0.000 0.991 46 T CA -0.188 62.036 62.100 0.206 0.000 0.979 46 T CB 0.650 69.632 68.868 0.190 0.000 0.943 46 T HN 0.673 nan 8.240 nan 0.000 0.444 47 C N 4.764 124.178 119.300 0.191 0.000 2.373 47 C HA 0.519 4.981 4.460 0.004 0.000 0.354 47 C C 0.361 175.487 174.990 0.225 0.000 1.249 47 C CA -0.811 58.323 59.018 0.194 0.000 1.784 47 C CB -1.956 25.852 27.740 0.112 0.000 2.408 47 C HN 0.712 nan 8.230 nan 0.000 0.542 48 I N 3.590 124.366 120.570 0.344 0.000 2.447 48 I HA 0.302 4.474 4.170 0.004 0.000 0.287 48 I C 0.165 176.465 176.117 0.304 0.000 1.023 48 I CA -0.254 61.226 61.300 0.299 0.000 1.083 48 I CB 1.012 39.178 38.000 0.277 0.000 1.245 48 I HN 0.761 nan 8.210 nan 0.000 0.434 49 N N 4.783 123.595 118.700 0.188 0.000 2.714 49 N HA -0.218 4.524 4.740 0.004 0.000 0.253 49 N C 0.958 176.554 175.510 0.143 0.000 1.024 49 N CA 0.519 53.661 53.050 0.152 0.000 0.726 49 N CB -0.545 38.034 38.487 0.154 0.000 0.908 49 N HN 1.212 nan 8.380 nan 0.000 0.542 50 G N -2.148 106.719 108.800 0.112 0.000 2.184 50 G HA2 -0.335 3.627 3.960 0.004 0.000 0.264 50 G HA3 -0.335 3.627 3.960 0.004 0.000 0.264 50 G C 0.121 175.053 174.900 0.054 0.000 0.975 50 G CA 0.524 45.670 45.100 0.077 0.000 0.642 50 G HN 0.453 nan 8.290 nan 0.000 0.536 51 V N 0.162 120.105 119.914 0.049 0.000 2.555 51 V HA 0.598 4.721 4.120 0.004 0.000 0.302 51 V C 0.619 176.603 176.094 -0.184 0.000 1.038 51 V CA -0.575 61.642 62.300 -0.139 0.000 0.887 51 V CB 1.820 33.409 31.823 -0.390 0.000 0.991 51 V HN 0.559 nan 8.190 nan 0.000 0.434 52 C N 6.035 125.246 119.300 -0.148 0.000 2.225 52 C HA 0.609 5.072 4.460 0.004 0.000 0.328 52 C C -0.494 174.515 174.990 0.031 0.000 1.187 52 C CA -0.839 58.202 59.018 0.039 0.000 1.665 52 C CB -1.299 26.533 27.740 0.153 0.000 2.253 52 C HN 0.837 nan 8.230 nan 0.000 0.497 53 W N 4.131 125.548 121.300 0.196 0.000 2.512 53 W HA 0.658 5.321 4.660 0.004 0.000 0.335 53 W C 0.627 177.245 176.519 0.165 0.000 1.088 53 W CA -0.162 57.264 57.345 0.135 0.000 1.236 53 W CB 1.677 31.187 29.460 0.084 0.000 1.307 53 W HN 0.669 nan 8.180 nan 0.000 0.567 54 T N -0.186 114.599 114.554 0.384 0.000 2.665 54 T HA 0.436 4.789 4.350 0.004 0.000 0.303 54 T C -1.262 173.536 174.700 0.163 0.000 1.334 54 T CA -0.737 61.547 62.100 0.307 0.000 1.011 54 T CB 0.371 69.513 68.868 0.457 0.000 1.573 54 T HN 0.425 nan 8.240 nan 0.000 0.492 55 V N 2.138 122.067 119.914 0.025 0.000 2.649 55 V HA 0.442 4.565 4.120 0.004 0.000 0.292 55 V C 1.077 177.044 176.094 -0.212 0.000 1.055 55 V CA -0.322 61.884 62.300 -0.156 0.000 1.023 55 V CB 0.529 32.054 31.823 -0.496 0.000 0.992 55 V HN 0.931 nan 8.190 nan 0.000 0.480 56 Y N 4.066 124.258 120.300 -0.179 0.000 2.242 56 Y HA -0.199 4.355 4.550 0.005 0.000 0.291 56 Y C 2.534 178.334 175.900 -0.166 0.000 1.137 56 Y CA 2.332 60.352 58.100 -0.133 0.000 1.181 56 Y CB -0.248 38.179 38.460 -0.055 0.000 0.989 56 Y HN 0.927 nan 8.280 nan 0.000 0.527 57 H N -2.244 116.771 119.070 -0.092 0.000 2.543 57 H HA 0.035 4.593 4.556 0.003 0.000 0.286 57 H C 1.771 176.875 175.328 -0.374 0.000 1.037 57 H CA 1.065 57.002 56.048 -0.185 0.000 1.250 57 H CB -0.288 29.410 29.762 -0.105 0.000 1.373 57 H HN 0.483 nan 8.280 nan 0.000 0.580 58 G N 0.200 108.469 108.800 -0.885 0.000 2.742 58 G HA2 0.170 4.132 3.960 0.004 0.000 0.204 58 G HA3 0.170 4.132 3.960 0.004 0.000 0.204 58 G C 1.779 176.282 174.900 -0.661 0.000 1.126 58 G CA 0.390 44.759 45.100 -1.219 0.000 0.829 58 G HN 0.505 nan 8.290 nan 0.000 0.574 59 A N 0.155 122.747 122.820 -0.381 0.000 2.072 59 A HA 0.480 4.803 4.320 0.004 0.000 0.216 59 A C 2.052 179.558 177.584 -0.131 0.000 1.156 59 A CA 1.525 53.603 52.037 0.068 0.000 0.701 59 A CB -0.793 18.378 19.000 0.284 0.000 0.816 59 A HN 1.579 nan 8.150 nan 0.000 0.458 60 G N -0.256 108.233 108.800 -0.518 0.000 2.652 60 G HA2 -0.407 3.556 3.960 0.004 0.000 0.318 60 G HA3 -0.407 3.556 3.960 0.004 0.000 0.318 60 G C 0.923 175.591 174.900 -0.387 0.000 1.295 60 G CA 1.917 46.556 45.100 -0.769 0.000 0.999 60 G HN 1.329 nan 8.290 nan 0.000 0.548 61 T N -1.133 113.360 114.554 -0.101 0.000 3.145 61 T HA 0.466 4.819 4.350 0.004 0.000 0.255 61 T C 1.013 175.767 174.700 0.090 0.000 1.039 61 T CA 0.469 62.600 62.100 0.050 0.000 0.928 61 T CB 0.060 68.985 68.868 0.096 0.000 1.029 61 T HN 0.695 nan 8.240 nan 0.000 0.554 62 R N 2.520 123.095 120.500 0.124 0.000 2.734 62 R HA 0.332 4.675 4.340 0.004 0.000 0.266 62 R C 0.968 177.482 176.300 0.356 0.000 1.044 62 R CA 0.149 56.367 56.100 0.197 0.000 1.128 62 R CB 0.275 30.690 30.300 0.191 0.000 1.010 62 R HN 0.505 nan 8.270 nan 0.000 0.461 63 T N -0.708 113.990 114.554 0.241 0.000 2.788 63 T HA 0.335 4.688 4.350 0.004 0.000 0.287 63 T C 0.414 175.123 174.700 0.014 0.000 1.007 63 T CA -0.722 61.520 62.100 0.237 0.000 1.005 63 T CB 0.746 69.663 68.868 0.083 0.000 1.012 63 T HN 0.483 nan 8.240 nan 0.000 0.530 64 I N 0.937 121.293 120.570 -0.356 0.000 2.404 64 I HA 0.592 4.764 4.170 0.004 0.000 0.293 64 I C 0.378 176.279 176.117 -0.360 0.000 0.992 64 I CA -1.129 59.769 61.300 -0.669 0.000 1.149 64 I CB 1.193 38.320 38.000 -1.455 0.000 1.315 64 I HN 1.013 nan 8.210 nan 0.000 0.446 65 A N 5.499 128.153 122.820 -0.276 0.000 2.511 65 A HA 0.507 4.829 4.320 0.004 0.000 0.242 65 A C 0.024 177.498 177.584 -0.183 0.000 1.069 65 A CA 0.469 52.397 52.037 -0.181 0.000 0.763 65 A CB 0.072 18.985 19.000 -0.144 0.000 1.001 65 A HN 0.831 nan 8.150 nan 0.000 0.498 66 S N 1.340 116.961 115.700 -0.131 0.000 2.671 66 S HA 0.726 5.198 4.470 0.004 0.000 0.277 66 S C -2.696 171.858 174.600 -0.077 0.000 1.165 66 S CA -0.971 57.162 58.200 -0.112 0.000 0.822 66 S CB 1.342 64.477 63.200 -0.109 0.000 1.150 66 S HN 0.236 nan 8.310 nan 0.000 0.479 67 P HA 0.139 nan 4.420 nan 0.000 0.228 67 P C 0.218 177.494 177.300 -0.040 0.000 1.151 67 P CA 0.964 64.035 63.100 -0.047 0.000 0.770 67 P CB -0.071 31.605 31.700 -0.040 0.000 0.786 68 K N -0.671 119.704 120.400 -0.042 0.000 2.514 68 K HA 0.421 4.744 4.320 0.004 0.000 0.207 68 K C 0.669 177.249 176.600 -0.034 0.000 1.035 68 K CA 0.027 56.294 56.287 -0.033 0.000 1.113 68 K CB 0.488 32.971 32.500 -0.028 0.000 0.846 68 K HN 0.094 nan 8.250 nan 0.000 0.491 69 G N 2.055 110.830 108.800 -0.042 0.000 2.660 69 G HA2 -0.186 3.777 3.960 0.004 0.000 0.247 69 G HA3 -0.186 3.777 3.960 0.004 0.000 0.247 69 G C -2.973 171.897 174.900 -0.051 0.000 1.328 69 G CA -1.289 43.787 45.100 -0.041 0.000 0.884 69 G HN -0.061 nan 8.290 nan 0.000 0.531 70 P HA 0.461 nan 4.420 nan 0.000 0.269 70 P C -0.256 177.025 177.300 -0.032 0.000 1.209 70 P CA -0.296 62.776 63.100 -0.047 0.000 0.776 70 P CB 1.177 32.864 31.700 -0.022 0.000 0.876 71 V N 4.216 124.108 119.914 -0.037 0.000 2.588 71 V HA 0.334 4.457 4.120 0.004 0.000 0.304 71 V C 0.242 176.413 176.094 0.127 0.000 1.042 71 V CA -0.770 61.536 62.300 0.010 0.000 0.877 71 V CB 1.910 33.715 31.823 -0.029 0.000 0.996 71 V HN 0.441 nan 8.190 nan 0.000 0.425 72 I N 3.376 124.028 120.570 0.136 0.000 2.581 72 I HA 0.296 4.468 4.170 0.004 0.000 0.288 72 I C 0.713 176.954 176.117 0.207 0.000 1.047 72 I CA 0.368 61.765 61.300 0.162 0.000 1.374 72 I CB 1.226 39.262 38.000 0.059 0.000 1.423 72 I HN 0.700 nan 8.210 nan 0.000 0.549 73 Q N 5.925 125.786 119.800 0.101 0.000 2.333 73 Q HA -0.001 4.342 4.340 0.004 0.000 0.299 73 Q C 0.583 176.452 176.000 -0.218 0.000 1.067 73 Q CA 0.600 56.263 55.803 -0.234 0.000 0.943 73 Q CB 0.641 29.163 28.738 -0.359 0.000 1.233 73 Q HN 0.714 nan 8.270 nan 0.000 0.401 74 M N 1.191 120.579 119.600 -0.353 0.000 2.394 74 M HA 0.020 4.502 4.480 0.004 0.000 0.266 74 M C -0.556 175.258 176.300 -0.810 0.000 1.098 74 M CA 1.057 55.995 55.300 -0.603 0.000 1.149 74 M CB 0.543 32.627 32.600 -0.859 0.000 1.369 74 M HN 0.508 nan 8.290 nan 0.000 0.450 75 Y N -1.107 119.078 120.300 -0.192 0.000 2.492 75 Y HA 0.465 5.017 4.550 0.004 0.000 0.346 75 Y C -0.547 175.299 175.900 -0.090 0.000 0.997 75 Y CA -1.339 56.704 58.100 -0.095 0.000 1.025 75 Y CB 1.760 40.210 38.460 -0.017 0.000 1.263 75 Y HN -0.256 nan 8.280 nan 0.000 0.454 76 T N 2.266 116.897 114.554 0.128 0.000 3.032 76 T HA 0.349 4.701 4.350 0.004 0.000 0.312 76 T C -1.461 173.258 174.700 0.032 0.000 1.078 76 T CA -0.977 61.161 62.100 0.062 0.000 1.028 76 T CB 1.269 70.156 68.868 0.032 0.000 1.091 76 T HN 0.508 nan 8.240 nan 0.000 0.457 77 N N 2.633 121.322 118.700 -0.018 0.000 2.732 77 N HA 0.191 4.933 4.740 0.004 0.000 0.247 77 N C 0.844 176.242 175.510 -0.187 0.000 1.305 77 N CA -0.379 52.627 53.050 -0.073 0.000 0.762 77 N CB 0.695 39.178 38.487 -0.007 0.000 1.361 77 N HN 0.298 nan 8.380 nan 0.000 0.545 78 V N 1.207 120.897 119.914 -0.373 0.000 2.324 78 V HA -0.236 3.886 4.120 0.004 0.000 0.250 78 V C 1.555 177.490 176.094 -0.265 0.000 1.060 78 V CA 1.841 63.796 62.300 -0.576 0.000 1.042 78 V CB -0.243 31.220 31.823 -0.598 0.000 0.650 78 V HN 0.512 nan 8.190 nan 0.000 0.450 79 D N -0.421 119.878 120.400 -0.168 0.000 2.097 79 D HA -0.138 4.505 4.640 0.004 0.000 0.195 79 D C 2.316 178.570 176.300 -0.076 0.000 0.989 79 D CA 1.094 55.033 54.000 -0.102 0.000 0.827 79 D CB -0.292 40.460 40.800 -0.081 0.000 0.966 79 D HN 0.347 nan 8.370 nan 0.000 0.456 80 Q N 0.326 120.083 119.800 -0.072 0.000 2.436 80 Q HA -0.055 4.288 4.340 0.004 0.000 0.209 80 Q C -0.078 175.910 176.000 -0.020 0.000 0.965 80 Q CA 0.432 56.204 55.803 -0.051 0.000 0.910 80 Q CB -0.178 28.526 28.738 -0.057 0.000 0.980 80 Q HN 0.262 nan 8.270 nan 0.000 0.491 81 D N -1.057 119.337 120.400 -0.009 0.000 2.775 81 D HA -0.183 4.460 4.640 0.004 0.000 0.235 81 D C -1.388 174.972 176.300 0.099 0.000 1.120 81 D CA 0.247 54.292 54.000 0.075 0.000 0.708 81 D CB -1.101 39.766 40.800 0.111 0.000 1.084 81 D HN 0.157 nan 8.370 nan 0.000 0.434 82 L N -0.219 121.057 121.223 0.088 0.000 2.401 82 L HA 0.836 5.178 4.340 0.004 0.000 0.266 82 L C -1.239 175.736 176.870 0.174 0.000 0.991 82 L CA -0.766 54.150 54.840 0.127 0.000 0.818 82 L CB 2.311 44.415 42.059 0.075 0.000 1.321 82 L HN -0.110 nan 8.230 nan 0.000 0.413 83 V N 2.652 122.675 119.914 0.182 0.000 3.049 83 V HA 0.964 5.087 4.120 0.004 0.000 0.309 83 V C -0.229 175.817 176.094 -0.081 0.000 1.148 83 V CA -0.084 62.207 62.300 -0.016 0.000 0.990 83 V CB 2.239 33.926 31.823 -0.225 0.000 1.039 83 V HN 0.957 nan 8.190 nan 0.000 0.430 84 G N 2.238 110.810 108.800 -0.380 0.000 2.706 84 G HA2 0.675 4.638 3.960 0.004 0.000 0.297 84 G HA3 0.675 4.638 3.960 0.004 0.000 0.297 84 G C -1.867 172.689 174.900 -0.573 0.000 1.403 84 G CA -0.401 44.335 45.100 -0.607 0.000 0.954 84 G HN 0.495 nan 8.290 nan 0.000 0.500 85 W N 0.403 121.559 121.300 -0.240 0.000 2.902 85 W HA 0.446 5.108 4.660 0.004 0.000 0.346 85 W C -2.257 174.144 176.519 -0.197 0.000 1.139 85 W CA -2.022 55.215 57.345 -0.181 0.000 1.139 85 W CB 2.025 31.418 29.460 -0.110 0.000 1.439 85 W HN 0.277 nan 8.180 nan 0.000 0.558 86 P HA 0.075 nan 4.420 nan 0.000 0.268 86 P C -0.180 177.141 177.300 0.036 0.000 1.204 86 P CA 0.245 63.359 63.100 0.023 0.000 0.768 86 P CB 0.224 31.930 31.700 0.010 0.000 0.842 87 A N 5.949 128.778 122.820 0.016 0.000 2.567 87 A HA 0.229 4.552 4.320 0.004 0.000 0.240 87 A C -1.784 175.800 177.584 0.001 0.000 1.053 87 A CA -0.655 51.393 52.037 0.019 0.000 0.755 87 A CB -1.531 17.487 19.000 0.029 0.000 0.978 87 A HN 0.424 nan 8.150 nan 0.000 0.507 88 P HA 0.046 nan 4.420 nan 0.000 0.266 88 P C -0.279 177.008 177.300 -0.022 0.000 1.193 88 P CA -0.047 63.030 63.100 -0.039 0.000 0.770 88 P CB 0.361 32.025 31.700 -0.061 0.000 0.836 89 Q N 1.381 121.166 119.800 -0.024 0.000 2.286 89 Q HA 0.205 4.548 4.340 0.004 0.000 0.290 89 Q C 1.617 177.609 176.000 -0.015 0.000 1.049 89 Q CA 1.725 57.519 55.803 -0.015 0.000 0.923 89 Q CB -0.099 28.629 28.738 -0.017 0.000 1.183 89 Q HN 0.883 nan 8.270 nan 0.000 0.383 90 G N 1.849 110.645 108.800 -0.006 0.000 2.258 90 G HA2 -0.316 3.647 3.960 0.004 0.000 0.233 90 G HA3 -0.316 3.647 3.960 0.004 0.000 0.233 90 G C 0.432 175.331 174.900 -0.001 0.000 1.006 90 G CA 0.427 45.525 45.100 -0.004 0.000 0.620 90 G HN 0.832 nan 8.290 nan 0.000 0.511 91 S N -0.020 115.678 115.700 -0.003 0.000 2.606 91 S HA 0.623 5.096 4.470 0.004 0.000 0.257 91 S C 0.259 174.867 174.600 0.014 0.000 1.327 91 S CA 0.717 58.918 58.200 0.002 0.000 0.984 91 S CB 1.673 64.875 63.200 0.005 0.000 0.941 91 S HN 0.884 nan 8.310 nan 0.000 0.576 92 R N -0.285 120.226 120.500 0.020 0.000 2.673 92 R HA 0.499 4.842 4.340 0.004 0.000 0.281 92 R C -1.335 174.992 176.300 0.044 0.000 0.991 92 R CA -0.399 55.718 56.100 0.028 0.000 0.896 92 R CB 2.064 32.375 30.300 0.019 0.000 1.201 92 R HN 0.744 nan 8.270 nan 0.000 0.457 93 S N 3.261 118.996 115.700 0.058 0.000 2.565 93 S HA 0.480 4.952 4.470 0.004 0.000 0.290 93 S C -0.057 174.595 174.600 0.086 0.000 1.150 93 S CA -0.688 57.561 58.200 0.082 0.000 1.058 93 S CB 1.054 64.309 63.200 0.093 0.000 1.032 93 S HN 0.385 nan 8.310 nan 0.000 0.510 94 L N 1.603 122.887 121.223 0.101 0.000 2.468 94 L HA 0.429 4.772 4.340 0.004 0.000 0.254 94 L C 0.524 177.468 176.870 0.123 0.000 1.171 94 L CA -0.352 54.555 54.840 0.112 0.000 0.809 94 L CB 0.557 42.678 42.059 0.104 0.000 1.155 94 L HN 0.471 nan 8.230 nan 0.000 0.473 95 T N 1.180 115.826 114.554 0.153 0.000 2.823 95 T HA 0.386 4.739 4.350 0.004 0.000 0.279 95 T C -2.474 172.268 174.700 0.070 0.000 0.998 95 T CA -1.208 60.947 62.100 0.091 0.000 0.994 95 T CB 1.920 70.814 68.868 0.044 0.000 0.960 95 T HN 0.275 nan 8.240 nan 0.000 0.448 96 P HA 0.152 nan 4.420 nan 0.000 0.269 96 P C -0.366 176.921 177.300 -0.021 0.000 1.215 96 P CA -0.546 62.557 63.100 0.004 0.000 0.780 96 P CB 0.360 32.049 31.700 -0.019 0.000 0.898 97 C N 2.753 122.067 119.300 0.023 0.000 2.463 97 C HA 0.479 4.941 4.460 0.004 0.000 0.380 97 C C 1.280 176.268 174.990 -0.003 0.000 1.264 97 C CA 0.487 59.528 59.018 0.039 0.000 2.161 97 C CB -0.587 27.204 27.740 0.085 0.000 2.515 97 C HN 0.765 nan 8.230 nan 0.000 0.565 98 T N 0.597 115.142 114.554 -0.015 0.000 3.288 98 T HA 0.099 4.452 4.350 0.004 0.000 0.293 98 T C 0.759 175.463 174.700 0.007 0.000 1.008 98 T CA 0.319 62.409 62.100 -0.016 0.000 0.929 98 T CB -1.013 67.828 68.868 -0.045 0.000 1.152 98 T HN 0.980 nan 8.240 nan 0.000 0.517 99 C N -0.392 118.927 119.300 0.030 0.000 2.799 99 C HA 0.689 5.152 4.460 0.004 0.000 0.267 99 C C 2.396 177.402 174.990 0.026 0.000 1.257 99 C CA -0.067 58.971 59.018 0.035 0.000 1.702 99 C CB -1.295 26.479 27.740 0.056 0.000 1.934 99 C HN 0.808 nan 8.230 nan 0.000 0.594 100 G N 1.805 110.619 108.800 0.023 0.000 2.212 100 G HA2 -0.304 3.659 3.960 0.004 0.000 0.267 100 G HA3 -0.304 3.659 3.960 0.004 0.000 0.267 100 G C 0.351 175.262 174.900 0.018 0.000 1.002 100 G CA 0.902 46.013 45.100 0.019 0.000 0.729 100 G HN 1.119 nan 8.290 nan 0.000 0.517 101 S N -1.072 114.640 115.700 0.019 0.000 2.560 101 S HA 0.396 4.868 4.470 0.004 0.000 0.276 101 S C 1.520 176.116 174.600 -0.007 0.000 1.350 101 S CA 0.979 59.185 58.200 0.010 0.000 1.024 101 S CB 0.882 64.093 63.200 0.018 0.000 0.864 101 S HN 0.567 nan 8.310 nan 0.000 0.536 102 S N 1.082 116.771 115.700 -0.018 0.000 2.559 102 S HA 0.216 4.688 4.470 0.004 0.000 0.226 102 S C -0.701 173.849 174.600 -0.083 0.000 1.000 102 S CA -0.418 57.762 58.200 -0.033 0.000 0.948 102 S CB 0.104 63.294 63.200 -0.016 0.000 0.870 102 S HN 0.709 nan 8.310 nan 0.000 0.497 103 D N 2.343 122.679 120.400 -0.107 0.000 2.359 103 D HA 0.380 5.023 4.640 0.004 0.000 0.230 103 D C -0.449 175.622 176.300 -0.382 0.000 1.118 103 D CA 0.061 53.925 54.000 -0.227 0.000 0.844 103 D CB 1.114 41.830 40.800 -0.141 0.000 1.059 103 D HN 0.237 nan 8.370 nan 0.000 0.493 104 L N 1.756 122.661 121.223 -0.531 0.000 2.322 104 L HA 0.521 4.863 4.340 0.004 0.000 0.269 104 L C -0.821 175.530 176.870 -0.866 0.000 1.012 104 L CA -1.127 53.393 54.840 -0.533 0.000 0.815 104 L CB 1.259 43.102 42.059 -0.362 0.000 1.295 104 L HN 0.248 nan 8.230 nan 0.000 0.438 105 Y N 1.473 121.707 120.300 -0.110 0.000 2.327 105 Y HA 0.405 4.957 4.550 0.004 0.000 0.325 105 Y C -0.461 175.374 175.900 -0.109 0.000 0.999 105 Y CA -0.671 57.374 58.100 -0.091 0.000 1.195 105 Y CB 1.932 40.354 38.460 -0.065 0.000 1.132 105 Y HN 0.291 nan 8.280 nan 0.000 0.455 106 L N 4.646 125.857 121.223 -0.020 0.000 2.331 106 L HA 0.580 4.923 4.340 0.004 0.000 0.278 106 L C -0.844 176.026 176.870 0.000 0.000 1.106 106 L CA -0.330 54.467 54.840 -0.072 0.000 0.824 106 L CB 0.812 42.750 42.059 -0.201 0.000 1.142 106 L HN 0.421 nan 8.230 nan 0.000 0.443 107 V N 4.717 124.636 119.914 0.008 0.000 2.370 107 V HA 0.463 4.585 4.120 0.004 0.000 0.279 107 V C 0.542 176.657 176.094 0.034 0.000 1.029 107 V CA -0.243 62.076 62.300 0.031 0.000 0.870 107 V CB 1.234 33.071 31.823 0.024 0.000 0.984 107 V HN 0.963 nan 8.190 nan 0.000 0.451 108 T N 2.202 116.782 114.554 0.043 0.000 2.912 108 T HA 0.354 4.706 4.350 0.004 0.000 0.280 108 T C 1.223 175.881 174.700 -0.071 0.000 0.989 108 T CA -0.545 61.555 62.100 0.001 0.000 0.995 108 T CB 1.037 69.904 68.868 -0.003 0.000 1.077 108 T HN 0.721 nan 8.240 nan 0.000 0.531 109 R N -0.070 120.307 120.500 -0.205 0.000 2.193 109 R HA -0.089 4.253 4.340 0.004 0.000 0.229 109 R C 1.174 177.288 176.300 -0.310 0.000 1.110 109 R CA 1.171 57.112 56.100 -0.265 0.000 0.988 109 R CB -0.724 29.383 30.300 -0.322 0.000 0.871 109 R HN 0.702 nan 8.270 nan 0.000 0.458 110 H N 0.660 119.705 119.070 -0.042 0.000 2.547 110 H HA 0.267 4.825 4.556 0.003 0.000 0.266 110 H C 1.040 176.400 175.328 0.053 0.000 0.988 110 H CA 0.585 56.638 56.048 0.009 0.000 1.147 110 H CB 0.491 30.266 29.762 0.023 0.000 1.365 110 H HN 0.451 nan 8.280 nan 0.000 0.589 111 A N 0.986 123.863 122.820 0.095 0.000 2.905 111 A HA -0.188 4.134 4.320 0.004 0.000 0.260 111 A C -0.272 177.382 177.584 0.116 0.000 1.398 111 A CA 0.810 52.898 52.037 0.084 0.000 0.840 111 A CB -1.776 17.276 19.000 0.087 0.000 1.059 111 A HN 0.369 nan 8.150 nan 0.000 0.647 112 D N -0.793 119.706 120.400 0.166 0.000 2.294 112 D HA 0.535 5.177 4.640 0.004 0.000 0.250 112 D C 0.070 176.443 176.300 0.123 0.000 1.058 112 D CA -0.055 54.046 54.000 0.168 0.000 0.950 112 D CB 1.565 42.527 40.800 0.269 0.000 1.158 112 D HN 0.276 nan 8.370 nan 0.000 0.453 113 V N 2.383 122.351 119.914 0.091 0.000 2.350 113 V HA 0.320 4.443 4.120 0.004 0.000 0.285 113 V C 0.178 176.332 176.094 0.101 0.000 1.014 113 V CA -0.778 61.568 62.300 0.077 0.000 0.831 113 V CB 1.144 32.981 31.823 0.023 0.000 1.000 113 V HN 0.392 nan 8.190 nan 0.000 0.433 114 I N 4.226 124.861 120.570 0.109 0.000 2.433 114 I HA 0.735 4.907 4.170 0.004 0.000 0.292 114 I C -2.604 173.571 176.117 0.096 0.000 1.001 114 I CA -2.597 58.756 61.300 0.089 0.000 1.119 114 I CB 2.750 40.779 38.000 0.050 0.000 1.289 114 I HN 0.339 nan 8.210 nan 0.000 0.438 115 P HA 0.235 nan 4.420 nan 0.000 0.275 115 P C -0.854 176.365 177.300 -0.135 0.000 1.228 115 P CA -0.203 62.894 63.100 -0.006 0.000 0.786 115 P CB 1.876 33.623 31.700 0.079 0.000 0.927 116 V N 3.400 123.149 119.914 -0.276 0.000 2.668 116 V HA 0.350 4.472 4.120 0.004 0.000 0.304 116 V C 0.129 176.097 176.094 -0.210 0.000 1.071 116 V CA -0.752 61.426 62.300 -0.204 0.000 0.894 116 V CB 2.124 33.821 31.823 -0.209 0.000 1.008 116 V HN 0.471 nan 8.190 nan 0.000 0.425 117 R N 3.823 124.252 120.500 -0.118 0.000 2.207 117 R HA 0.434 4.777 4.340 0.004 0.000 0.334 117 R C 0.043 176.321 176.300 -0.037 0.000 1.013 117 R CA -0.337 55.712 56.100 -0.086 0.000 0.858 117 R CB 0.595 30.863 30.300 -0.053 0.000 1.094 117 R HN 0.718 nan 8.270 nan 0.000 0.457 118 R N 3.558 124.039 120.500 -0.031 0.000 2.489 118 R HA 0.117 4.460 4.340 0.004 0.000 0.287 118 R C -0.365 175.960 176.300 0.042 0.000 1.053 118 R CA 0.328 56.452 56.100 0.039 0.000 1.036 118 R CB 0.504 30.830 30.300 0.043 0.000 0.966 118 R HN 0.657 nan 8.270 nan 0.000 0.432 119 R N 3.006 123.545 120.500 0.064 0.000 2.701 119 R HA 0.267 4.609 4.340 0.004 0.000 0.281 119 R C -0.585 175.729 176.300 0.024 0.000 1.367 119 R CA -0.096 56.024 56.100 0.034 0.000 1.510 119 R CB 1.590 31.904 30.300 0.025 0.000 1.306 119 R HN 0.982 nan 8.270 nan 0.000 0.682 120 G N 0.305 109.120 108.800 0.025 0.000 2.353 120 G HA2 -0.163 3.799 3.960 0.004 0.000 0.424 120 G HA3 -0.163 3.799 3.960 0.004 0.000 0.424 120 G C -0.425 174.469 174.900 -0.011 0.000 1.320 120 G CA -0.783 44.312 45.100 -0.007 0.000 0.995 120 G HN 0.083 nan 8.290 nan 0.000 0.580 121 D N -0.278 120.083 120.400 -0.065 0.000 2.117 121 D HA -0.008 4.635 4.640 0.004 0.000 0.197 121 D C 2.306 178.465 176.300 -0.234 0.000 0.987 121 D CA 2.356 56.306 54.000 -0.084 0.000 0.829 121 D CB 0.033 40.774 40.800 -0.097 0.000 0.961 121 D HN 0.910 nan 8.370 nan 0.000 0.460 122 S N -1.406 114.008 115.700 -0.477 0.000 2.977 122 S HA 0.429 4.902 4.470 0.004 0.000 0.250 122 S C 0.092 174.068 174.600 -1.040 0.000 1.005 122 S CA -0.760 56.753 58.200 -1.145 0.000 1.081 122 S CB 1.017 63.832 63.200 -0.643 0.000 1.018 122 S HN -0.090 nan 8.310 nan 0.000 0.539 123 R N 0.239 120.461 120.500 -0.463 0.000 2.698 123 R HA 0.811 5.154 4.340 0.004 0.000 0.275 123 R C -0.639 175.812 176.300 0.252 0.000 1.001 123 R CA 0.222 56.299 56.100 -0.038 0.000 0.896 123 R CB 1.878 32.152 30.300 -0.043 0.000 1.218 123 R HN 0.412 nan 8.270 nan 0.000 0.462 124 G N 0.631 109.589 108.800 0.264 0.000 2.742 124 G HA2 0.441 4.404 3.960 0.004 0.000 0.296 124 G HA3 0.441 4.404 3.960 0.004 0.000 0.296 124 G C -1.516 173.434 174.900 0.082 0.000 1.436 124 G CA -0.564 44.636 45.100 0.167 0.000 0.928 124 G HN 0.632 nan 8.290 nan 0.000 0.520 125 S N 0.790 116.509 115.700 0.031 0.000 2.565 125 S HA 0.718 5.191 4.470 0.004 0.000 0.290 125 S C 0.112 174.703 174.600 -0.015 0.000 1.150 125 S CA -0.809 57.400 58.200 0.014 0.000 1.058 125 S CB 1.508 64.714 63.200 0.010 0.000 1.032 125 S HN 0.594 nan 8.310 nan 0.000 0.510 126 L N 2.561 123.777 121.223 -0.012 0.000 2.426 126 L HA 0.217 4.560 4.340 0.004 0.000 0.271 126 L C 1.222 178.078 176.870 -0.023 0.000 1.169 126 L CA -0.529 54.295 54.840 -0.026 0.000 0.836 126 L CB 0.199 42.248 42.059 -0.016 0.000 1.112 126 L HN 0.733 nan 8.230 nan 0.000 0.465 127 L N 1.356 122.562 121.223 -0.029 0.000 2.341 127 L HA 0.019 4.362 4.340 0.004 0.000 0.214 127 L C 0.379 177.240 176.870 -0.016 0.000 1.115 127 L CA 0.568 55.396 54.840 -0.020 0.000 0.820 127 L CB -0.142 41.906 42.059 -0.018 0.000 0.944 127 L HN 0.700 nan 8.230 nan 0.000 0.452 128 S N -0.372 115.316 115.700 -0.020 0.000 2.775 128 S HA 0.464 4.936 4.470 0.004 0.000 0.277 128 S C -2.533 172.050 174.600 -0.029 0.000 1.156 128 S CA -1.320 56.865 58.200 -0.024 0.000 1.081 128 S CB 1.261 64.442 63.200 -0.030 0.000 1.054 128 S HN -0.118 nan 8.310 nan 0.000 0.482 129 P HA 0.209 nan 4.420 nan 0.000 0.269 129 P C -0.645 176.645 177.300 -0.017 0.000 1.211 129 P CA -0.240 62.857 63.100 -0.005 0.000 0.781 129 P CB 0.458 32.160 31.700 0.003 0.000 0.877 130 R N 1.013 121.519 120.500 0.010 0.000 2.698 130 R HA 0.416 4.758 4.340 0.004 0.000 0.275 130 R C -2.661 173.683 176.300 0.073 0.000 1.001 130 R CA -2.205 53.899 56.100 0.008 0.000 0.896 130 R CB 1.731 32.040 30.300 0.015 0.000 1.218 130 R HN 0.316 nan 8.270 nan 0.000 0.462 131 P HA -0.010 nan 4.420 nan 0.000 0.262 131 P C 1.045 178.449 177.300 0.174 0.000 1.182 131 P CA -0.121 63.047 63.100 0.114 0.000 0.761 131 P CB 0.491 32.258 31.700 0.112 0.000 0.795 132 I N 4.071 124.725 120.570 0.139 0.000 2.236 132 I HA -0.315 3.858 4.170 0.004 0.000 0.249 132 I C 2.065 178.284 176.117 0.169 0.000 1.102 132 I CA 2.348 63.739 61.300 0.152 0.000 1.365 132 I CB -0.709 37.356 38.000 0.108 0.000 1.051 132 I HN 0.409 nan 8.210 nan 0.000 0.420 133 S N -1.042 114.750 115.700 0.154 0.000 2.447 133 S HA -0.253 4.220 4.470 0.004 0.000 0.233 133 S C 2.182 176.897 174.600 0.192 0.000 1.006 133 S CA 0.971 59.258 58.200 0.145 0.000 0.957 133 S CB -1.146 62.124 63.200 0.117 0.000 0.773 133 S HN 0.648 nan 8.310 nan 0.000 0.507 134 Y N 2.107 122.485 120.300 0.130 0.000 2.114 134 Y HA 0.064 4.616 4.550 0.004 0.000 0.284 134 Y C 1.980 178.023 175.900 0.239 0.000 1.143 134 Y CA 1.694 59.898 58.100 0.173 0.000 1.135 134 Y CB -0.307 38.222 38.460 0.115 0.000 0.980 134 Y HN 0.223 nan 8.280 nan 0.000 0.499 135 L N 0.671 122.027 121.223 0.222 0.000 2.376 135 L HA -0.107 4.235 4.340 0.004 0.000 0.219 135 L C 1.165 178.153 176.870 0.197 0.000 1.133 135 L CA 0.545 55.523 54.840 0.230 0.000 0.816 135 L CB -0.483 41.822 42.059 0.410 0.000 0.933 135 L HN 0.035 nan 8.230 nan 0.000 0.449 136 K N 0.726 121.205 120.400 0.133 0.000 2.489 136 K HA 0.068 4.390 4.320 0.004 0.000 0.278 136 K C 1.059 177.694 176.600 0.058 0.000 1.000 136 K CA 0.900 57.244 56.287 0.096 0.000 1.012 136 K CB 0.314 32.867 32.500 0.089 0.000 0.903 136 K HN 0.239 nan 8.250 nan 0.000 0.485 137 G N 2.206 111.051 108.800 0.074 0.000 2.159 137 G HA2 -0.249 3.714 3.960 0.004 0.000 0.256 137 G HA3 -0.249 3.714 3.960 0.004 0.000 0.256 137 G C 0.630 175.573 174.900 0.071 0.000 0.977 137 G CA 0.541 45.688 45.100 0.079 0.000 0.652 137 G HN 0.597 nan 8.290 nan 0.000 0.531 138 S N -0.072 115.697 115.700 0.115 0.000 2.517 138 S HA 0.566 5.039 4.470 0.004 0.000 0.214 138 S C 1.572 176.338 174.600 0.277 0.000 0.991 138 S CA 0.782 59.112 58.200 0.217 0.000 0.906 138 S CB 0.221 63.616 63.200 0.326 0.000 0.789 138 S HN 1.565 nan 8.310 nan 0.000 0.513 139 A N 0.767 123.594 122.820 0.011 0.000 2.565 139 A HA 0.443 4.766 4.320 0.004 0.000 0.237 139 A C 1.524 179.169 177.584 0.101 0.000 1.053 139 A CA 0.761 52.723 52.037 -0.125 0.000 0.755 139 A CB -0.608 18.283 19.000 -0.182 0.000 0.980 139 A HN 0.953 nan 8.150 nan 0.000 0.506 140 G N 1.243 110.121 108.800 0.131 0.000 2.213 140 G HA2 0.016 3.978 3.960 0.004 0.000 0.236 140 G HA3 0.016 3.978 3.960 0.004 0.000 0.236 140 G C 0.908 175.935 174.900 0.211 0.000 0.991 140 G CA 0.423 45.641 45.100 0.196 0.000 0.629 140 G HN 1.994 nan 8.290 nan 0.000 0.517 141 G N 0.661 109.600 108.800 0.231 0.000 2.537 141 G HA2 0.660 4.623 3.960 0.004 0.000 0.273 141 G HA3 0.660 4.623 3.960 0.004 0.000 0.273 141 G C -2.261 172.737 174.900 0.163 0.000 1.189 141 G CA -0.636 44.575 45.100 0.185 0.000 0.881 141 G HN 0.265 nan 8.290 nan 0.000 0.535 142 P HA 0.343 nan 4.420 nan 0.000 0.284 142 P C -0.864 176.433 177.300 -0.006 0.000 1.253 142 P CA -0.545 62.585 63.100 0.051 0.000 0.800 142 P CB 1.666 33.393 31.700 0.044 0.000 0.961 143 L N 3.232 124.407 121.223 -0.079 0.000 2.282 143 L HA 0.410 4.752 4.340 0.004 0.000 0.288 143 L C 0.323 177.123 176.870 -0.116 0.000 1.033 143 L CA -0.203 54.531 54.840 -0.177 0.000 0.807 143 L CB 0.694 42.489 42.059 -0.439 0.000 1.209 143 L HN 0.200 nan 8.230 nan 0.000 0.423 144 L N 2.456 123.650 121.223 -0.049 0.000 2.330 144 L HA 0.634 4.976 4.340 0.004 0.000 0.271 144 L C 0.122 177.021 176.870 0.047 0.000 1.013 144 L CA -0.926 53.923 54.840 0.015 0.000 0.816 144 L CB 1.894 43.983 42.059 0.050 0.000 1.287 144 L HN 0.743 nan 8.230 nan 0.000 0.435 145 C N -0.175 119.158 119.300 0.055 0.000 2.396 145 C HA 0.441 4.903 4.460 0.004 0.000 0.359 145 C C -1.227 173.854 174.990 0.152 0.000 1.307 145 C CA -1.263 57.802 59.018 0.079 0.000 2.392 145 C CB 0.814 28.594 27.740 0.068 0.000 2.245 145 C HN 0.644 nan 8.230 nan 0.000 0.615 146 P HA 0.007 nan 4.420 nan 0.000 0.221 146 P C 1.136 178.440 177.300 0.006 0.000 1.145 146 P CA 2.358 65.545 63.100 0.145 0.000 0.795 146 P CB -0.123 31.659 31.700 0.138 0.000 0.775 147 A N -1.242 121.563 122.820 -0.025 0.000 2.275 147 A HA 0.482 4.804 4.320 0.004 0.000 0.212 147 A C 1.558 178.934 177.584 -0.346 0.000 1.201 147 A CA 0.562 52.511 52.037 -0.148 0.000 0.843 147 A CB -1.055 17.892 19.000 -0.088 0.000 0.873 147 A HN 0.218 nan 8.150 nan 0.000 0.492 148 G N -0.729 107.939 108.800 -0.220 0.000 2.143 148 G HA2 -0.258 3.704 3.960 0.004 0.000 0.248 148 G HA3 -0.258 3.704 3.960 0.004 0.000 0.248 148 G C -0.054 174.702 174.900 -0.240 0.000 0.991 148 G CA 0.544 45.519 45.100 -0.209 0.000 0.689 148 G HN 0.801 nan 8.290 nan 0.000 0.522 149 H N 0.030 119.112 119.070 0.019 0.000 2.488 149 H HA 0.659 5.217 4.556 0.004 0.000 0.347 149 H C 0.720 176.052 175.328 0.007 0.000 1.174 149 H CA -0.151 55.906 56.048 0.015 0.000 1.307 149 H CB 1.421 31.191 29.762 0.013 0.000 1.517 149 H HN 0.495 nan 8.280 nan 0.000 0.554 150 A N 1.824 124.727 122.820 0.139 0.000 2.362 150 A HA 0.278 4.600 4.320 0.004 0.000 0.276 150 A C 0.642 178.240 177.584 0.024 0.000 1.153 150 A CA -0.484 51.587 52.037 0.056 0.000 0.813 150 A CB 0.194 19.224 19.000 0.051 0.000 1.081 150 A HN 0.615 nan 8.150 nan 0.000 0.507 151 V N 2.350 122.250 119.914 -0.024 0.000 3.263 151 V HA 0.416 4.538 4.120 0.004 0.000 0.248 151 V C 1.235 177.312 176.094 -0.028 0.000 1.145 151 V CA 1.213 63.488 62.300 -0.042 0.000 1.107 151 V CB -0.217 31.541 31.823 -0.107 0.000 0.797 151 V HN 1.219 nan 8.190 nan 0.000 0.467 152 G N -0.581 108.178 108.800 -0.069 0.000 2.441 152 G HA2 0.565 4.528 3.960 0.004 0.000 0.294 152 G HA3 0.565 4.528 3.960 0.004 0.000 0.294 152 G C -2.094 172.835 174.900 0.049 0.000 1.393 152 G CA -0.691 44.444 45.100 0.058 0.000 0.796 152 G HN 0.011 nan 8.290 nan 0.000 0.494 153 L N 0.656 121.983 121.223 0.172 0.000 2.381 153 L HA 0.458 4.801 4.340 0.004 0.000 0.274 153 L C -0.551 176.510 176.870 0.317 0.000 0.988 153 L CA -0.898 54.049 54.840 0.179 0.000 0.824 153 L CB 2.109 44.239 42.059 0.117 0.000 1.263 153 L HN 0.546 nan 8.230 nan 0.000 0.410 154 F N 3.607 123.633 119.950 0.127 0.000 2.590 154 F HA 0.051 4.581 4.527 0.004 0.000 0.389 154 F C 1.047 176.944 175.800 0.161 0.000 1.049 154 F CA 0.439 58.532 58.000 0.155 0.000 1.199 154 F CB 0.399 39.462 39.000 0.107 0.000 1.058 154 F HN 0.541 nan 8.300 nan 0.000 0.556 155 R N 3.690 124.257 120.500 0.112 0.000 2.167 155 R HA 0.606 4.948 4.340 0.004 0.000 0.195 155 R C -0.714 175.457 176.300 -0.216 0.000 1.027 155 R CA 0.677 56.755 56.100 -0.037 0.000 1.114 155 R CB 0.366 30.706 30.300 0.066 0.000 1.075 155 R HN 0.658 nan 8.270 nan 0.000 0.538 156 A N 0.202 122.949 122.820 -0.122 0.000 2.594 156 A HA 0.745 5.067 4.320 0.004 0.000 0.295 156 A C -1.637 176.061 177.584 0.191 0.000 1.071 156 A CA -0.515 51.470 52.037 -0.087 0.000 0.685 156 A CB 1.658 20.627 19.000 -0.053 0.000 1.285 156 A HN 0.319 nan 8.150 nan 0.000 0.405 157 A N 0.617 123.542 122.820 0.175 0.000 2.305 157 A HA 0.628 4.951 4.320 0.004 0.000 0.322 157 A C -0.337 177.332 177.584 0.142 0.000 1.187 157 A CA -0.421 51.781 52.037 0.275 0.000 0.825 157 A CB 0.621 19.799 19.000 0.296 0.000 1.164 157 A HN 1.386 nan 8.150 nan 0.000 0.498 158 V N 2.495 122.488 119.914 0.131 0.000 2.356 158 V HA 0.298 4.420 4.120 0.004 0.000 0.258 158 V C 0.395 176.533 176.094 0.072 0.000 1.065 158 V CA -0.279 62.068 62.300 0.079 0.000 0.935 158 V CB -0.415 31.448 31.823 0.066 0.000 1.061 158 V HN 0.993 nan 8.190 nan 0.000 0.484 159 C N 4.497 123.832 119.300 0.058 0.000 2.667 159 C HA 0.926 5.388 4.460 0.004 0.000 0.323 159 C C -0.024 174.988 174.990 0.037 0.000 1.214 159 C CA 0.001 59.052 59.018 0.055 0.000 1.721 159 C CB 1.859 29.637 27.740 0.064 0.000 2.275 159 C HN 0.830 nan 8.230 nan 0.000 0.491 160 T N 4.694 119.270 114.554 0.035 0.000 3.483 160 T HA 0.468 4.821 4.350 0.004 0.000 0.329 160 T C -0.384 174.332 174.700 0.026 0.000 1.014 160 T CA -0.522 61.594 62.100 0.026 0.000 1.056 160 T CB 0.857 69.738 68.868 0.023 0.000 1.090 160 T HN 0.867 nan 8.240 nan 0.000 0.460 161 R N 1.409 121.923 120.500 0.023 0.000 3.875 161 R HA -0.229 4.114 4.340 0.004 0.000 0.321 161 R C 1.089 177.406 176.300 0.029 0.000 1.196 161 R CA 1.276 57.389 56.100 0.023 0.000 0.868 161 R CB -2.354 27.958 30.300 0.019 0.000 1.333 161 R HN 1.689 nan 8.270 nan 0.000 0.522 162 G N -1.678 107.143 108.800 0.035 0.000 2.141 162 G HA2 -0.308 3.654 3.960 0.004 0.000 0.242 162 G HA3 -0.308 3.654 3.960 0.004 0.000 0.242 162 G C 0.000 174.933 174.900 0.055 0.000 0.982 162 G CA 0.085 45.213 45.100 0.046 0.000 0.662 162 G HN 0.288 nan 8.290 nan 0.000 0.527 163 V N 1.043 120.986 119.914 0.049 0.000 2.378 163 V HA 0.759 4.882 4.120 0.004 0.000 0.288 163 V C 0.698 176.827 176.094 0.058 0.000 1.016 163 V CA -0.439 61.892 62.300 0.051 0.000 0.840 163 V CB 1.412 33.257 31.823 0.035 0.000 0.994 163 V HN 1.096 nan 8.190 nan 0.000 0.431 164 A N 4.694 127.561 122.820 0.078 0.000 2.404 164 A HA 0.446 4.768 4.320 0.004 0.000 0.273 164 A C 0.915 178.537 177.584 0.063 0.000 1.144 164 A CA -0.123 51.968 52.037 0.089 0.000 0.806 164 A CB 0.208 19.288 19.000 0.133 0.000 1.080 164 A HN 0.921 nan 8.150 nan 0.000 0.509 165 K N 1.294 121.727 120.400 0.054 0.000 2.365 165 K HA 0.400 4.722 4.320 0.004 0.000 0.195 165 K C 0.500 177.122 176.600 0.037 0.000 1.079 165 K CA 0.981 57.290 56.287 0.036 0.000 0.979 165 K CB 0.612 33.130 32.500 0.029 0.000 0.929 165 K HN 0.789 nan 8.250 nan 0.000 0.523 166 A N 0.831 123.685 122.820 0.057 0.000 2.583 166 A HA 0.633 4.956 4.320 0.004 0.000 0.289 166 A C -1.380 176.269 177.584 0.109 0.000 1.151 166 A CA -0.726 51.349 52.037 0.064 0.000 0.695 166 A CB 1.516 20.551 19.000 0.059 0.000 1.290 166 A HN -0.058 nan 8.150 nan 0.000 0.419 167 V N -1.056 118.940 119.914 0.137 0.000 2.789 167 V HA 0.748 4.870 4.120 0.004 0.000 0.311 167 V C -1.024 175.253 176.094 0.304 0.000 1.073 167 V CA -0.630 61.819 62.300 0.249 0.000 0.921 167 V CB 1.925 33.819 31.823 0.119 0.000 1.009 167 V HN 0.933 nan 8.190 nan 0.000 0.426 168 D N 3.724 124.319 120.400 0.325 0.000 2.217 168 D HA 0.592 5.234 4.640 0.004 0.000 0.243 168 D C -1.101 175.383 176.300 0.306 0.000 1.054 168 D CA -0.249 53.858 54.000 0.178 0.000 0.838 168 D CB 1.990 42.831 40.800 0.067 0.000 1.162 168 D HN 0.643 nan 8.370 nan 0.000 0.472 169 F N 0.977 120.998 119.950 0.119 0.000 2.629 169 F HA 0.571 5.100 4.527 0.004 0.000 0.316 169 F C -1.007 174.818 175.800 0.043 0.000 1.081 169 F CA -1.344 56.728 58.000 0.119 0.000 0.954 169 F CB 0.717 39.792 39.000 0.126 0.000 1.337 169 F HN 0.077 nan 8.300 nan 0.000 0.474 170 I N 3.428 124.128 120.570 0.217 0.000 2.322 170 I HA 0.314 4.486 4.170 0.004 0.000 0.292 170 I C -2.283 173.935 176.117 0.169 0.000 1.060 170 I CA -1.928 59.411 61.300 0.065 0.000 1.309 170 I CB 0.718 38.723 38.000 0.009 0.000 1.415 170 I HN 0.322 nan 8.210 nan 0.000 0.492 171 P HA -0.012 nan 4.420 nan 0.000 0.269 171 P C 1.179 178.484 177.300 0.009 0.000 1.209 171 P CA -0.307 62.888 63.100 0.158 0.000 0.776 171 P CB 0.656 32.392 31.700 0.060 0.000 0.876 172 V N 1.048 120.960 119.914 -0.003 0.000 2.278 172 V HA -0.332 3.790 4.120 0.004 0.000 0.251 172 V C 1.799 177.814 176.094 -0.131 0.000 1.062 172 V CA 2.049 64.285 62.300 -0.105 0.000 1.038 172 V CB -1.859 29.921 31.823 -0.071 0.000 0.646 172 V HN 0.348 nan 8.190 nan 0.000 0.447 173 E N 1.541 121.697 120.200 -0.074 0.000 2.086 173 E HA -0.268 4.085 4.350 0.004 0.000 0.205 173 E C 2.017 178.552 176.600 -0.108 0.000 1.027 173 E CA 2.198 58.553 56.400 -0.075 0.000 0.830 173 E CB -0.713 28.959 29.700 -0.046 0.000 0.751 173 E HN 0.722 nan 8.360 nan 0.000 0.456 174 N N -0.136 118.494 118.700 -0.118 0.000 2.334 174 N HA -0.143 4.599 4.740 0.004 0.000 0.187 174 N C 1.455 176.834 175.510 -0.218 0.000 1.016 174 N CA 0.764 53.730 53.050 -0.141 0.000 0.879 174 N CB -0.103 38.305 38.487 -0.131 0.000 0.965 174 N HN 0.190 nan 8.380 nan 0.000 0.438 175 L N 0.087 121.116 121.223 -0.323 0.000 2.044 175 L HA -0.066 4.277 4.340 0.004 0.000 0.205 175 L C 2.011 178.695 176.870 -0.311 0.000 1.075 175 L CA 1.076 55.588 54.840 -0.545 0.000 0.747 175 L CB -0.506 41.033 42.059 -0.867 0.000 0.903 175 L HN 0.072 nan 8.230 nan 0.000 0.435 176 E N 0.242 120.323 120.200 -0.197 0.000 2.070 176 E HA -0.201 4.151 4.350 0.004 0.000 0.197 176 E C 2.088 178.636 176.600 -0.086 0.000 1.004 176 E CA 2.174 58.511 56.400 -0.105 0.000 0.805 176 E CB -0.269 29.389 29.700 -0.071 0.000 0.744 176 E HN 0.369 nan 8.360 nan 0.000 0.451 177 T N -0.372 114.127 114.554 -0.091 0.000 2.788 177 T HA -0.130 4.222 4.350 0.004 0.000 0.268 177 T C 1.866 176.532 174.700 -0.056 0.000 1.044 177 T CA 1.652 63.713 62.100 -0.064 0.000 1.139 177 T CB -0.427 68.403 68.868 -0.063 0.000 0.867 177 T HN 0.194 nan 8.240 nan 0.000 0.454 178 T N 1.854 116.355 114.554 -0.088 0.000 2.857 178 T HA 0.105 4.457 4.350 0.004 0.000 0.266 178 T C 2.034 176.705 174.700 -0.049 0.000 1.048 178 T CA 0.787 62.858 62.100 -0.049 0.000 1.139 178 T CB -0.313 68.528 68.868 -0.046 0.000 0.874 178 T HN 0.278 nan 8.240 nan 0.000 0.455 179 M N 0.468 119.969 119.600 -0.164 0.000 2.108 179 M HA -0.066 4.416 4.480 0.004 0.000 0.261 179 M C 1.158 177.497 176.300 0.066 0.000 1.066 179 M CA 1.570 56.758 55.300 -0.188 0.000 1.107 179 M CB -0.119 32.385 32.600 -0.160 0.000 1.356 179 M HN 0.129 nan 8.290 nan 0.000 0.406 180 R N 0.000 120.517 120.500 0.029 0.000 2.786 180 R HA 0.000 4.342 4.340 0.004 0.000 0.208 180 R CA 0.000 56.127 56.100 0.044 0.000 0.921 180 R CB 0.000 30.311 30.300 0.019 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535