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 1doh_1_A DATA FIRST_RESID 11 DATA SEQUENCE SKYDAIPGPL GPQSASLEGK VALVTGAGRG IGREMAMELG RRGCKVIVNY DATA SEQUENCE ANSTESAEEV VAAIKKNGSD AACVKANVGV VEDIVRMFEE AVKIFGKLDI DATA SEQUENCE VCSNSGVVSF GHVKDVTPEE FDRVFTINTR GQFFVAREAY KHLEIGGRLI DATA SEQUENCE LMGSITGQAK AVPKHAVYSG SKGAIETFAR CMAIDMADKK ITVNVVAPGG DATA SEQUENCE IKTDMYHAVC REYIPNGENL SNEEVDEYAA VQWSPLRRVG LPIDIARVVC DATA SEQUENCE FLASNDGGWV TGKVIGIDGG ACM 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.561 174.600 -0.066 0.000 1.055 11 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 11 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 12 K N 0.481 120.767 120.400 -0.189 0.000 2.283 12 K HA 0.060 4.380 4.320 -0.000 0.000 0.202 12 K C 1.107 177.553 176.600 -0.257 0.000 1.048 12 K CA 1.364 57.494 56.287 -0.261 0.000 0.948 12 K CB -0.476 31.789 32.500 -0.391 0.000 0.742 12 K HN 0.534 nan 8.250 nan 0.000 0.458 13 Y N 1.671 121.954 120.300 -0.029 0.000 2.578 13 Y HA -0.023 4.527 4.550 -0.000 0.000 0.297 13 Y C 1.124 176.987 175.900 -0.061 0.000 1.176 13 Y CA 0.025 58.099 58.100 -0.044 0.000 1.315 13 Y CB 0.195 38.635 38.460 -0.033 0.000 1.031 13 Y HN 0.147 nan 8.280 nan 0.000 0.524 14 D N 0.198 120.631 120.400 0.055 0.000 2.350 14 D HA 0.103 4.743 4.640 -0.000 0.000 0.213 14 D C 0.833 177.123 176.300 -0.016 0.000 1.031 14 D CA 0.173 54.182 54.000 0.014 0.000 0.861 14 D CB 0.120 40.924 40.800 0.007 0.000 0.926 14 D HN 0.135 nan 8.370 nan 0.000 0.520 15 A N 1.481 124.286 122.820 -0.025 0.000 2.520 15 A HA 0.133 4.452 4.320 -0.000 0.000 0.245 15 A C 0.438 177.998 177.584 -0.041 0.000 1.072 15 A CA -0.148 51.867 52.037 -0.035 0.000 0.761 15 A CB 0.138 19.111 19.000 -0.043 0.000 1.004 15 A HN -0.001 nan 8.150 nan 0.000 0.499 16 I N 4.986 125.532 120.570 -0.040 0.000 2.452 16 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 16 I C -1.609 174.482 176.117 -0.044 0.000 1.079 16 I CA -1.996 59.275 61.300 -0.047 0.000 1.387 16 I CB 0.362 38.341 38.000 -0.035 0.000 1.404 16 I HN 0.481 nan 8.210 nan 0.000 0.522 17 P HA 0.340 nan 4.420 nan 0.000 0.280 17 P C 0.201 177.486 177.300 -0.025 0.000 1.300 17 P CA 0.244 63.320 63.100 -0.040 0.000 0.785 17 P CB 0.885 32.551 31.700 -0.056 0.000 0.874 18 G N 5.171 113.961 108.800 -0.017 0.000 2.760 18 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.246 18 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.246 18 G C -2.922 171.972 174.900 -0.010 0.000 1.359 18 G CA -0.883 44.211 45.100 -0.010 0.000 0.861 18 G HN 0.615 nan 8.290 nan 0.000 0.541 19 P HA 0.509 nan 4.420 nan 0.000 0.279 19 P C 0.322 177.622 177.300 -0.001 0.000 1.239 19 P CA -0.412 62.686 63.100 -0.004 0.000 0.789 19 P CB 0.899 32.599 31.700 -0.001 0.000 0.933 20 L N 1.717 122.939 121.223 -0.002 0.000 2.453 20 L HA 0.512 4.852 4.340 -0.000 0.000 0.261 20 L C 1.398 178.271 176.870 0.005 0.000 1.179 20 L CA 0.558 55.398 54.840 0.000 0.000 0.813 20 L CB -0.226 41.831 42.059 -0.003 0.000 1.110 20 L HN 0.812 nan 8.230 nan 0.000 0.466 21 G N 1.529 110.333 108.800 0.008 0.000 2.760 21 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.246 21 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.246 21 G C -1.876 173.033 174.900 0.016 0.000 1.359 21 G CA -0.280 44.826 45.100 0.010 0.000 0.861 21 G HN 0.577 nan 8.290 nan 0.000 0.541 22 P HA -0.070 nan 4.420 nan 0.000 0.229 22 P C 1.288 178.600 177.300 0.019 0.000 1.150 22 P CA 1.172 64.283 63.100 0.019 0.000 0.765 22 P CB 0.115 31.823 31.700 0.015 0.000 0.783 23 Q N -0.433 119.375 119.800 0.014 0.000 2.378 23 Q HA -0.018 4.322 4.340 -0.000 0.000 0.205 23 Q C 2.171 178.179 176.000 0.013 0.000 0.954 23 Q CA 0.714 56.523 55.803 0.011 0.000 0.901 23 Q CB -0.637 28.104 28.738 0.005 0.000 0.981 23 Q HN 0.219 nan 8.270 nan 0.000 0.483 24 S N 0.025 115.737 115.700 0.019 0.000 2.447 24 S HA -0.035 4.435 4.470 -0.000 0.000 0.233 24 S C 1.588 176.207 174.600 0.032 0.000 1.006 24 S CA 0.854 59.068 58.200 0.023 0.000 0.957 24 S CB 0.101 63.319 63.200 0.030 0.000 0.773 24 S HN 0.414 nan 8.310 nan 0.000 0.507 25 A N 0.172 123.016 122.820 0.041 0.000 2.251 25 A HA 0.373 4.693 4.320 -0.000 0.000 0.209 25 A C 1.077 178.682 177.584 0.034 0.000 1.187 25 A CA -0.014 52.056 52.037 0.055 0.000 0.823 25 A CB -0.224 18.815 19.000 0.066 0.000 0.846 25 A HN 0.392 nan 8.150 nan 0.000 0.486 26 S N -0.262 115.449 115.700 0.019 0.000 2.549 26 S HA 0.447 4.917 4.470 -0.000 0.000 0.279 26 S C 0.510 175.109 174.600 -0.001 0.000 1.321 26 S CA -0.302 57.903 58.200 0.008 0.000 1.054 26 S CB 0.261 63.463 63.200 0.003 0.000 0.899 26 S HN 0.384 nan 8.310 nan 0.000 0.497 27 L N 2.758 123.978 121.223 -0.005 0.000 3.014 27 L HA 0.353 4.692 4.340 -0.000 0.000 0.263 27 L C 0.290 177.146 176.870 -0.024 0.000 1.207 27 L CA -0.195 54.637 54.840 -0.015 0.000 1.017 27 L CB 0.211 42.261 42.059 -0.014 0.000 1.360 27 L HN 0.536 nan 8.230 nan 0.000 0.560 28 E N 1.125 121.313 120.200 -0.020 0.000 2.480 28 E HA 0.217 4.567 4.350 -0.000 0.000 0.258 28 E C 1.249 177.830 176.600 -0.032 0.000 0.984 28 E CA 1.095 57.479 56.400 -0.025 0.000 0.930 28 E CB 0.469 30.158 29.700 -0.018 0.000 0.936 28 E HN 0.347 nan 8.360 nan 0.000 0.466 29 G N 3.749 112.522 108.800 -0.045 0.000 2.155 29 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 29 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 29 G C 0.090 174.955 174.900 -0.059 0.000 0.983 29 G CA 0.446 45.515 45.100 -0.052 0.000 0.676 29 G HN 0.403 nan 8.290 nan 0.000 0.528 30 K N -0.258 120.105 120.400 -0.062 0.000 2.098 30 K HA 0.647 4.967 4.320 -0.000 0.000 0.257 30 K C 0.212 176.757 176.600 -0.092 0.000 0.999 30 K CA -0.565 55.688 56.287 -0.057 0.000 0.924 30 K CB 1.959 34.434 32.500 -0.041 0.000 1.028 30 K HN 0.145 nan 8.250 nan 0.000 0.466 31 V N 1.233 121.105 119.914 -0.070 0.000 2.409 31 V HA 0.526 4.646 4.120 -0.000 0.000 0.291 31 V C -0.352 175.721 176.094 -0.035 0.000 1.020 31 V CA -0.936 61.309 62.300 -0.092 0.000 0.848 31 V CB 1.351 33.150 31.823 -0.039 0.000 0.990 31 V HN 0.847 nan 8.190 nan 0.000 0.430 32 A N 5.045 127.838 122.820 -0.046 0.000 2.374 32 A HA 0.952 5.272 4.320 -0.000 0.000 0.317 32 A C -1.219 176.368 177.584 0.006 0.000 1.094 32 A CA -0.638 51.395 52.037 -0.008 0.000 0.765 32 A CB 1.737 20.729 19.000 -0.014 0.000 1.268 32 A HN 0.899 nan 8.150 nan 0.000 0.438 33 L N 2.270 123.497 121.223 0.007 0.000 2.362 33 L HA 0.784 5.124 4.340 -0.000 0.000 0.275 33 L C -1.544 175.319 176.870 -0.012 0.000 0.998 33 L CA -0.634 54.190 54.840 -0.027 0.000 0.820 33 L CB 1.924 43.906 42.059 -0.128 0.000 1.270 33 L HN 0.446 nan 8.230 nan 0.000 0.415 34 V N 2.783 122.693 119.914 -0.007 0.000 2.443 34 V HA 0.382 4.502 4.120 -0.000 0.000 0.293 34 V C 0.178 176.280 176.094 0.014 0.000 1.021 34 V CA -0.544 61.764 62.300 0.014 0.000 0.848 34 V CB 1.791 33.629 31.823 0.026 0.000 0.998 34 V HN 0.849 nan 8.190 nan 0.000 0.424 35 T N 0.730 115.297 114.554 0.021 0.000 2.884 35 T HA 0.513 4.863 4.350 -0.000 0.000 0.298 35 T C 1.048 175.777 174.700 0.049 0.000 0.998 35 T CA 0.452 62.568 62.100 0.027 0.000 1.124 35 T CB 1.215 70.107 68.868 0.041 0.000 0.931 35 T HN 2.039 nan 8.240 nan 0.000 0.531 36 G N 1.644 110.480 108.800 0.061 0.000 2.295 36 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.287 36 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.287 36 G C 0.666 175.614 174.900 0.080 0.000 1.055 36 G CA -0.059 45.089 45.100 0.081 0.000 0.922 36 G HN 1.573 nan 8.290 nan 0.000 0.503 37 A N -0.548 122.322 122.820 0.083 0.000 2.278 37 A HA 0.583 4.903 4.320 -0.000 0.000 0.212 37 A C 2.246 179.869 177.584 0.065 0.000 1.213 37 A CA 1.580 53.658 52.037 0.068 0.000 0.840 37 A CB -0.028 19.007 19.000 0.059 0.000 0.866 37 A HN 1.459 nan 8.150 nan 0.000 0.489 38 G N -0.646 108.203 108.800 0.081 0.000 2.623 38 G HA2 0.225 4.185 3.960 -0.000 0.000 0.214 38 G HA3 0.225 4.185 3.960 -0.000 0.000 0.214 38 G C 0.785 175.706 174.900 0.036 0.000 1.138 38 G CA -0.149 44.978 45.100 0.045 0.000 0.794 38 G HN 0.443 nan 8.290 nan 0.000 0.535 39 R N -2.063 118.469 120.500 0.053 0.000 2.799 39 R HA 0.514 4.853 4.340 -0.000 0.000 0.270 39 R C 0.726 177.059 176.300 0.056 0.000 1.010 39 R CA -0.289 55.842 56.100 0.052 0.000 0.916 39 R CB 1.493 31.830 30.300 0.061 0.000 1.228 39 R HN 0.234 nan 8.270 nan 0.000 0.469 40 G N 1.491 110.325 108.800 0.056 0.000 2.634 40 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.309 40 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.309 40 G C 0.894 175.820 174.900 0.044 0.000 1.265 40 G CA 0.584 45.718 45.100 0.056 0.000 0.998 40 G HN 0.588 nan 8.290 nan 0.000 0.551 41 I N 1.668 122.264 120.570 0.044 0.000 2.226 41 I HA -0.059 4.111 4.170 -0.000 0.000 0.245 41 I C 3.112 179.252 176.117 0.038 0.000 1.100 41 I CA 1.756 63.077 61.300 0.036 0.000 1.374 41 I CB -0.842 37.181 38.000 0.038 0.000 1.057 41 I HN 0.617 nan 8.210 nan 0.000 0.413 42 G N 0.776 109.603 108.800 0.045 0.000 2.422 42 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 42 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 42 G C 1.804 176.728 174.900 0.040 0.000 1.146 42 G CA 0.641 45.767 45.100 0.045 0.000 0.769 42 G HN 0.301 nan 8.290 nan 0.000 0.547 43 R N 0.230 120.754 120.500 0.040 0.000 2.075 43 R HA -0.071 4.268 4.340 -0.000 0.000 0.232 43 R C 2.382 178.697 176.300 0.026 0.000 1.126 43 R CA 1.713 57.833 56.100 0.033 0.000 0.963 43 R CB -0.236 30.083 30.300 0.031 0.000 0.858 43 R HN 0.323 nan 8.270 nan 0.000 0.435 44 E N 0.333 120.548 120.200 0.025 0.000 2.208 44 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 44 E C 1.928 178.540 176.600 0.020 0.000 0.988 44 E CA 1.246 57.657 56.400 0.020 0.000 0.828 44 E CB -0.021 29.689 29.700 0.018 0.000 0.763 44 E HN 0.350 nan 8.360 nan 0.000 0.478 45 M N -0.559 119.055 119.600 0.023 0.000 2.086 45 M HA -0.127 4.353 4.480 -0.000 0.000 0.261 45 M C 2.285 178.596 176.300 0.018 0.000 1.067 45 M CA 1.606 56.919 55.300 0.023 0.000 1.116 45 M CB -0.306 32.310 32.600 0.027 0.000 1.348 45 M HN 0.227 nan 8.290 nan 0.000 0.407 46 A N 0.372 123.203 122.820 0.019 0.000 1.902 46 A HA -0.166 4.153 4.320 -0.000 0.000 0.217 46 A C 2.139 179.728 177.584 0.007 0.000 1.181 46 A CA 1.422 53.467 52.037 0.014 0.000 0.623 46 A CB -0.482 18.532 19.000 0.022 0.000 0.818 46 A HN 0.376 nan 8.150 nan 0.000 0.443 47 M N -0.872 118.734 119.600 0.010 0.000 2.067 47 M HA -0.147 4.332 4.480 -0.000 0.000 0.260 47 M C 2.093 178.395 176.300 0.003 0.000 1.069 47 M CA 2.097 57.401 55.300 0.006 0.000 1.117 47 M CB -1.391 31.214 32.600 0.008 0.000 1.334 47 M HN 0.562 nan 8.290 nan 0.000 0.407 48 E N 0.802 121.006 120.200 0.007 0.000 2.077 48 E HA -0.096 4.253 4.350 -0.000 0.000 0.193 48 E C 2.060 178.662 176.600 0.004 0.000 0.989 48 E CA 1.168 57.572 56.400 0.008 0.000 0.800 48 E CB -0.393 29.315 29.700 0.014 0.000 0.746 48 E HN 0.484 nan 8.360 nan 0.000 0.452 49 L N -0.525 120.699 121.223 0.002 0.000 2.083 49 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 49 L C 2.432 179.289 176.870 -0.020 0.000 1.083 49 L CA 1.226 56.062 54.840 -0.007 0.000 0.752 49 L CB -0.647 41.406 42.059 -0.009 0.000 0.899 49 L HN 0.325 nan 8.230 nan 0.000 0.433 50 G N -0.229 108.559 108.800 -0.020 0.000 2.418 50 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 50 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 50 G C 1.717 176.603 174.900 -0.024 0.000 1.158 50 G CA 0.398 45.480 45.100 -0.030 0.000 0.771 50 G HN 0.298 nan 8.290 nan 0.000 0.545 51 R N 0.034 120.526 120.500 -0.013 0.000 2.148 51 R HA 0.051 4.391 4.340 -0.000 0.000 0.227 51 R C 2.087 178.382 176.300 -0.009 0.000 1.103 51 R CA 0.637 56.731 56.100 -0.009 0.000 0.983 51 R CB -0.060 30.239 30.300 -0.003 0.000 0.874 51 R HN 0.192 nan 8.270 nan 0.000 0.451 52 R N -0.035 120.459 120.500 -0.010 0.000 2.320 52 R HA 0.143 4.483 4.340 -0.000 0.000 0.211 52 R C 0.763 177.053 176.300 -0.018 0.000 0.931 52 R CA 0.765 56.860 56.100 -0.008 0.000 1.071 52 R CB 0.557 30.857 30.300 0.000 0.000 1.025 52 R HN 0.415 nan 8.270 nan 0.000 0.495 53 G N 0.713 109.496 108.800 -0.028 0.000 2.134 53 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.209 53 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.209 53 G C 0.182 175.043 174.900 -0.065 0.000 0.993 53 G CA -0.236 44.840 45.100 -0.041 0.000 0.669 53 G HN 0.342 nan 8.290 nan 0.000 0.519 54 C N 0.601 119.857 119.300 -0.073 0.000 2.382 54 C HA 0.660 5.120 4.460 -0.000 0.000 0.363 54 C C 0.893 175.779 174.990 -0.173 0.000 1.213 54 C CA -0.526 58.428 59.018 -0.108 0.000 2.363 54 C CB 1.162 28.854 27.740 -0.081 0.000 2.397 54 C HN 0.456 nan 8.230 nan 0.000 0.573 55 K N 1.223 121.449 120.400 -0.290 0.000 2.172 55 K HA 0.636 4.956 4.320 -0.000 0.000 0.276 55 K C -1.111 175.243 176.600 -0.409 0.000 1.013 55 K CA -0.229 55.732 56.287 -0.543 0.000 0.913 55 K CB 1.208 33.056 32.500 -1.088 0.000 1.055 55 K HN 0.448 nan 8.250 nan 0.000 0.461 56 V N 4.551 124.317 119.914 -0.247 0.000 2.540 56 V HA 0.403 4.523 4.120 -0.000 0.000 0.302 56 V C -0.248 175.933 176.094 0.145 0.000 1.035 56 V CA -0.888 61.389 62.300 -0.039 0.000 0.873 56 V CB 1.679 33.493 31.823 -0.014 0.000 0.992 56 V HN 0.652 nan 8.190 nan 0.000 0.428 57 I N 4.236 124.896 120.570 0.150 0.000 2.307 57 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 57 I C -0.309 175.849 176.117 0.069 0.000 1.021 57 I CA -0.529 60.861 61.300 0.150 0.000 1.224 57 I CB 1.685 39.746 38.000 0.103 0.000 1.376 57 I HN 0.336 nan 8.210 nan 0.000 0.470 58 V N 7.258 127.225 119.914 0.088 0.000 2.322 58 V HA 0.106 4.226 4.120 -0.000 0.000 0.258 58 V C 0.586 176.761 176.094 0.134 0.000 1.074 58 V CA -0.458 61.897 62.300 0.092 0.000 0.909 58 V CB 0.331 32.209 31.823 0.091 0.000 1.090 58 V HN 0.719 nan 8.190 nan 0.000 0.486 59 N N 4.832 123.581 118.700 0.083 0.000 2.513 59 N HA 0.352 5.092 4.740 -0.000 0.000 0.274 59 N C -1.056 174.549 175.510 0.158 0.000 1.189 59 N CA -0.127 52.957 53.050 0.056 0.000 0.975 59 N CB 1.675 40.141 38.487 -0.036 0.000 1.157 59 N HN 0.634 nan 8.380 nan 0.000 0.465 60 Y N -1.451 118.850 120.300 0.001 0.000 2.592 60 Y HA 0.626 5.176 4.550 -0.000 0.000 0.334 60 Y C -0.674 175.235 175.900 0.015 0.000 1.136 60 Y CA -0.902 57.205 58.100 0.012 0.000 1.042 60 Y CB 0.860 39.327 38.460 0.012 0.000 1.325 60 Y HN 0.393 nan 8.280 nan 0.000 0.457 61 A N 1.359 124.190 122.820 0.018 0.000 2.070 61 A HA 0.281 4.601 4.320 -0.000 0.000 0.202 61 A C 0.457 178.085 177.584 0.073 0.000 1.277 61 A CA 0.829 52.840 52.037 -0.045 0.000 0.872 61 A CB -0.214 18.790 19.000 0.006 0.000 0.933 61 A HN 0.904 nan 8.150 nan 0.000 0.475 62 N N -1.362 117.465 118.700 0.212 0.000 2.509 62 N HA 0.071 4.811 4.740 -0.000 0.000 0.254 62 N C 0.045 175.693 175.510 0.229 0.000 1.064 62 N CA 0.337 53.505 53.050 0.197 0.000 0.865 62 N CB 0.527 39.083 38.487 0.114 0.000 1.659 62 N HN 0.054 nan 8.380 nan 0.000 0.495 63 S N 1.408 117.228 115.700 0.198 0.000 4.051 63 S HA 0.053 4.523 4.470 -0.000 0.000 0.215 63 S C 0.778 175.278 174.600 -0.166 0.000 1.289 63 S CA 0.107 58.339 58.200 0.053 0.000 0.907 63 S CB -0.323 62.902 63.200 0.041 0.000 1.603 63 S HN 0.268 nan 8.310 nan 0.000 0.453 64 T N 2.101 116.536 114.554 -0.199 0.000 2.643 64 T HA -0.173 4.177 4.350 -0.000 0.000 0.264 64 T C 1.819 176.284 174.700 -0.392 0.000 1.045 64 T CA 1.130 62.922 62.100 -0.514 0.000 1.155 64 T CB -0.194 68.595 68.868 -0.132 0.000 0.863 64 T HN 0.651 nan 8.240 nan 0.000 0.420 65 E N 0.659 120.747 120.200 -0.186 0.000 2.110 65 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 65 E C 2.293 178.816 176.600 -0.128 0.000 0.988 65 E CA 1.169 57.491 56.400 -0.129 0.000 0.804 65 E CB -0.033 29.626 29.700 -0.069 0.000 0.745 65 E HN 0.358 nan 8.360 nan 0.000 0.458 66 S N 0.330 115.956 115.700 -0.123 0.000 2.383 66 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 66 S C 1.990 176.522 174.600 -0.114 0.000 1.026 66 S CA 0.818 58.966 58.200 -0.087 0.000 0.981 66 S CB -0.099 63.071 63.200 -0.049 0.000 0.818 66 S HN 0.453 nan 8.310 nan 0.000 0.472 67 A N 1.991 124.677 122.820 -0.223 0.000 1.902 67 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 67 A C 2.062 179.548 177.584 -0.162 0.000 1.181 67 A CA 1.176 53.073 52.037 -0.233 0.000 0.623 67 A CB -0.420 18.221 19.000 -0.599 0.000 0.818 67 A HN 0.318 nan 8.150 nan 0.000 0.443 68 E N 0.212 120.297 120.200 -0.192 0.000 2.153 68 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 68 E C 1.841 178.405 176.600 -0.060 0.000 0.988 68 E CA 1.334 57.669 56.400 -0.107 0.000 0.811 68 E CB -0.325 29.312 29.700 -0.106 0.000 0.746 68 E HN 0.792 nan 8.360 nan 0.000 0.466 69 E N 0.314 120.477 120.200 -0.061 0.000 2.107 69 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 69 E C 2.233 178.821 176.600 -0.021 0.000 0.982 69 E CA 0.793 57.172 56.400 -0.035 0.000 0.809 69 E CB 0.092 29.772 29.700 -0.033 0.000 0.756 69 E HN 0.018 nan 8.360 nan 0.000 0.459 70 V N 1.016 120.917 119.914 -0.022 0.000 2.307 70 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 70 V C 2.349 178.446 176.094 0.005 0.000 1.045 70 V CA 1.262 63.559 62.300 -0.004 0.000 1.024 70 V CB -0.381 31.444 31.823 0.004 0.000 0.651 70 V HN 0.127 nan 8.190 nan 0.000 0.449 71 V N 0.497 120.414 119.914 0.006 0.000 2.255 71 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 71 V C 2.744 178.849 176.094 0.019 0.000 1.051 71 V CA 2.268 64.582 62.300 0.023 0.000 1.018 71 V CB -1.229 30.609 31.823 0.025 0.000 0.641 71 V HN 0.569 nan 8.190 nan 0.000 0.445 72 A N -0.185 122.639 122.820 0.006 0.000 1.933 72 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 72 A C 2.402 179.990 177.584 0.006 0.000 1.175 72 A CA 2.127 54.168 52.037 0.006 0.000 0.628 72 A CB -0.763 18.235 19.000 -0.002 0.000 0.814 72 A HN 0.599 nan 8.150 nan 0.000 0.444 73 A N -0.164 122.658 122.820 0.003 0.000 1.930 73 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 73 A C 2.097 179.684 177.584 0.004 0.000 1.175 73 A CA 1.425 53.464 52.037 0.003 0.000 0.627 73 A CB -0.547 18.454 19.000 0.001 0.000 0.815 73 A HN 0.504 nan 8.150 nan 0.000 0.443 74 I N -0.672 119.902 120.570 0.007 0.000 2.252 74 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 74 I C 2.446 178.566 176.117 0.004 0.000 1.102 74 I CA 1.479 62.782 61.300 0.004 0.000 1.385 74 I CB -0.277 37.727 38.000 0.007 0.000 1.064 74 I HN 0.290 nan 8.210 nan 0.000 0.414 75 K N 0.830 121.238 120.400 0.013 0.000 2.057 75 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 75 K C 2.175 178.780 176.600 0.008 0.000 1.049 75 K CA 1.297 57.593 56.287 0.015 0.000 0.931 75 K CB -0.144 32.370 32.500 0.024 0.000 0.714 75 K HN 0.149 nan 8.250 nan 0.000 0.440 76 K N 0.816 121.220 120.400 0.006 0.000 2.209 76 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 76 K C 1.117 177.718 176.600 0.001 0.000 1.048 76 K CA 1.112 57.401 56.287 0.003 0.000 0.940 76 K CB 0.109 32.611 32.500 0.003 0.000 0.729 76 K HN 0.053 nan 8.250 nan 0.000 0.451 77 N N -0.377 118.323 118.700 -0.000 0.000 2.461 77 N HA 0.023 4.763 4.740 -0.000 0.000 0.188 77 N C 0.507 176.013 175.510 -0.006 0.000 1.134 77 N CA 0.987 54.035 53.050 -0.003 0.000 0.878 77 N CB 1.031 39.516 38.487 -0.004 0.000 0.972 77 N HN 0.429 nan 8.380 nan 0.000 0.456 78 G N -1.161 107.635 108.800 -0.005 0.000 2.144 78 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 78 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 78 G C -0.003 174.888 174.900 -0.016 0.000 0.988 78 G CA 0.062 45.158 45.100 -0.008 0.000 0.659 78 G HN 0.319 nan 8.290 nan 0.000 0.522 79 S N -0.786 114.902 115.700 -0.021 0.000 2.671 79 S HA 0.666 5.136 4.470 -0.000 0.000 0.299 79 S C -1.016 173.565 174.600 -0.032 0.000 1.116 79 S CA -0.553 57.621 58.200 -0.043 0.000 0.912 79 S CB 2.210 65.372 63.200 -0.064 0.000 1.130 79 S HN 0.312 nan 8.310 nan 0.000 0.501 80 D N 0.413 120.775 120.400 -0.064 0.000 2.193 80 D HA 0.768 5.408 4.640 -0.000 0.000 0.249 80 D C -0.623 175.687 176.300 0.018 0.000 1.034 80 D CA -0.082 53.926 54.000 0.013 0.000 0.902 80 D CB 1.526 42.378 40.800 0.087 0.000 1.182 80 D HN 0.686 nan 8.370 nan 0.000 0.436 81 A N 0.952 123.898 122.820 0.210 0.000 2.602 81 A HA 0.911 5.231 4.320 -0.000 0.000 0.290 81 A C -1.666 176.099 177.584 0.301 0.000 1.114 81 A CA -0.191 52.008 52.037 0.270 0.000 0.683 81 A CB 1.562 20.629 19.000 0.111 0.000 1.281 81 A HN 0.794 nan 8.150 nan 0.000 0.416 82 A N -0.657 122.306 122.820 0.239 0.000 2.594 82 A HA 0.633 4.953 4.320 -0.000 0.000 0.296 82 A C -0.382 177.255 177.584 0.089 0.000 1.061 82 A CA 0.049 52.144 52.037 0.097 0.000 0.689 82 A CB 0.233 19.209 19.000 -0.041 0.000 1.280 82 A HN 2.424 nan 8.150 nan 0.000 0.406 83 C N 0.553 119.903 119.300 0.083 0.000 2.365 83 C HA 0.938 5.398 4.460 -0.000 0.000 0.349 83 C C -0.141 174.937 174.990 0.147 0.000 1.191 83 C CA -0.771 58.339 59.018 0.152 0.000 2.114 83 C CB 0.337 28.195 27.740 0.196 0.000 2.367 83 C HN 0.818 nan 8.230 nan 0.000 0.530 84 V N 2.227 122.215 119.914 0.123 0.000 2.623 84 V HA 0.453 4.573 4.120 -0.000 0.000 0.304 84 V C -0.199 175.754 176.094 -0.235 0.000 1.054 84 V CA -0.443 61.842 62.300 -0.025 0.000 0.882 84 V CB 1.579 33.354 31.823 -0.081 0.000 1.002 84 V HN 0.984 nan 8.190 nan 0.000 0.424 85 K N 3.338 123.511 120.400 -0.378 0.000 2.234 85 K HA 0.786 5.106 4.320 -0.000 0.000 0.282 85 K C -0.430 175.954 176.600 -0.360 0.000 1.039 85 K CA 0.025 55.880 56.287 -0.720 0.000 0.928 85 K CB 1.122 33.266 32.500 -0.593 0.000 1.039 85 K HN 0.994 nan 8.250 nan 0.000 0.470 86 A N 3.512 126.134 122.820 -0.329 0.000 2.565 86 A HA 0.236 4.556 4.320 -0.000 0.000 0.298 86 A C -1.835 175.688 177.584 -0.102 0.000 1.062 86 A CA -0.946 50.998 52.037 -0.156 0.000 0.723 86 A CB 1.201 20.142 19.000 -0.099 0.000 1.282 86 A HN 0.774 nan 8.150 nan 0.000 0.400 87 N N 1.428 120.098 118.700 -0.049 0.000 2.444 87 N HA 0.349 5.089 4.740 -0.000 0.000 0.262 87 N C 0.858 176.382 175.510 0.023 0.000 0.974 87 N CA -0.003 53.041 53.050 -0.010 0.000 0.933 87 N CB 1.600 40.084 38.487 -0.005 0.000 1.137 87 N HN 1.141 nan 8.380 nan 0.000 0.498 88 V N 1.797 121.739 119.914 0.046 0.000 3.186 88 V HA 0.103 4.223 4.120 -0.000 0.000 0.270 88 V C 1.647 177.794 176.094 0.088 0.000 1.149 88 V CA 1.693 64.044 62.300 0.085 0.000 1.160 88 V CB -1.099 30.786 31.823 0.104 0.000 0.758 88 V HN 0.608 nan 8.190 nan 0.000 0.516 89 G N 0.057 108.894 108.800 0.062 0.000 2.572 89 G HA2 0.093 4.053 3.960 -0.000 0.000 0.216 89 G HA3 0.093 4.053 3.960 -0.000 0.000 0.216 89 G C 0.593 175.511 174.900 0.031 0.000 1.133 89 G CA 0.744 45.878 45.100 0.058 0.000 0.791 89 G HN 0.526 nan 8.290 nan 0.000 0.538 90 V N 1.416 121.342 119.914 0.019 0.000 2.313 90 V HA 0.158 4.278 4.120 -0.000 0.000 0.278 90 V C 1.381 177.466 176.094 -0.015 0.000 1.017 90 V CA -0.605 61.690 62.300 -0.009 0.000 0.823 90 V CB 1.427 33.247 31.823 -0.005 0.000 1.010 90 V HN 0.013 nan 8.190 nan 0.000 0.443 91 V N 3.756 123.624 119.914 -0.077 0.000 2.392 91 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 91 V C 2.260 178.340 176.094 -0.024 0.000 1.059 91 V CA 2.117 64.357 62.300 -0.101 0.000 1.051 91 V CB -0.460 31.157 31.823 -0.343 0.000 0.658 91 V HN 0.930 nan 8.190 nan 0.000 0.455 92 E N 0.063 120.244 120.200 -0.031 0.000 2.153 92 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 92 E C 1.858 178.472 176.600 0.023 0.000 0.988 92 E CA 1.366 57.765 56.400 -0.002 0.000 0.811 92 E CB -0.378 29.314 29.700 -0.013 0.000 0.746 92 E HN 0.586 nan 8.360 nan 0.000 0.466 93 D N -0.224 120.187 120.400 0.019 0.000 2.178 93 D HA -0.056 4.584 4.640 -0.000 0.000 0.202 93 D C 1.699 178.032 176.300 0.056 0.000 0.974 93 D CA 0.683 54.695 54.000 0.019 0.000 0.841 93 D CB 0.003 40.804 40.800 0.001 0.000 0.953 93 D HN 0.201 nan 8.370 nan 0.000 0.478 94 I N -0.271 120.361 120.570 0.104 0.000 2.286 94 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 94 I C 2.242 178.542 176.117 0.306 0.000 1.104 94 I CA 0.428 61.855 61.300 0.211 0.000 1.397 94 I CB -0.131 38.018 38.000 0.250 0.000 1.072 94 I HN -0.108 nan 8.210 nan 0.000 0.417 95 V N 2.019 122.057 119.914 0.206 0.000 2.295 95 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 95 V C 2.671 178.882 176.094 0.194 0.000 1.049 95 V CA 2.475 64.900 62.300 0.209 0.000 1.024 95 V CB -0.878 31.017 31.823 0.121 0.000 0.648 95 V HN 0.542 nan 8.190 nan 0.000 0.447 96 R N 0.499 121.066 120.500 0.113 0.000 2.148 96 R HA -0.088 4.252 4.340 -0.000 0.000 0.223 96 R C 2.224 178.548 176.300 0.040 0.000 1.088 96 R CA 1.761 57.898 56.100 0.062 0.000 0.985 96 R CB -0.556 29.760 30.300 0.026 0.000 0.880 96 R HN 0.504 nan 8.270 nan 0.000 0.451 97 M N 0.280 119.910 119.600 0.050 0.000 2.175 97 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 97 M C 1.066 177.308 176.300 -0.098 0.000 1.063 97 M CA 1.688 56.962 55.300 -0.044 0.000 1.119 97 M CB 0.001 32.554 32.600 -0.079 0.000 1.377 97 M HN 0.202 nan 8.290 nan 0.000 0.415 98 F N 0.832 120.762 119.950 -0.033 0.000 2.259 98 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 98 F C 2.221 177.848 175.800 -0.288 0.000 1.088 98 F CA 1.360 59.295 58.000 -0.107 0.000 1.358 98 F CB -0.180 38.836 39.000 0.026 0.000 1.040 98 F HN 0.227 nan 8.300 nan 0.000 0.505 99 E N -0.020 120.154 120.200 -0.044 0.000 2.106 99 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 99 E C 1.959 178.505 176.600 -0.090 0.000 0.984 99 E CA 1.233 57.569 56.400 -0.108 0.000 0.806 99 E CB -0.155 29.534 29.700 -0.018 0.000 0.750 99 E HN 0.501 nan 8.360 nan 0.000 0.458 100 E N 0.501 120.656 120.200 -0.074 0.000 2.152 100 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 100 E C 2.047 178.578 176.600 -0.116 0.000 0.983 100 E CA 0.634 56.982 56.400 -0.087 0.000 0.818 100 E CB -0.022 29.630 29.700 -0.081 0.000 0.758 100 E HN 0.194 nan 8.360 nan 0.000 0.467 101 A N 1.386 124.130 122.820 -0.127 0.000 1.858 101 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 101 A C 2.560 180.099 177.584 -0.075 0.000 1.190 101 A CA 1.848 53.813 52.037 -0.119 0.000 0.617 101 A CB -1.022 17.878 19.000 -0.166 0.000 0.827 101 A HN 0.242 nan 8.150 nan 0.000 0.443 102 V N -2.288 117.582 119.914 -0.072 0.000 2.759 102 V HA -0.147 3.973 4.120 -0.000 0.000 0.256 102 V C 1.973 178.040 176.094 -0.046 0.000 1.080 102 V CA 2.377 64.655 62.300 -0.036 0.000 1.101 102 V CB -0.803 30.988 31.823 -0.054 0.000 0.698 102 V HN 0.483 nan 8.190 nan 0.000 0.477 103 K N 0.060 120.412 120.400 -0.080 0.000 2.155 103 K HA 0.155 4.475 4.320 -0.000 0.000 0.203 103 K C 1.995 178.517 176.600 -0.131 0.000 1.052 103 K CA 1.621 57.858 56.287 -0.084 0.000 0.948 103 K CB -0.210 32.241 32.500 -0.083 0.000 0.728 103 K HN 0.550 nan 8.250 nan 0.000 0.448 104 I N -0.664 119.776 120.570 -0.217 0.000 2.193 104 I HA -0.193 3.977 4.170 -0.000 0.000 0.240 104 I C 1.144 176.952 176.117 -0.515 0.000 1.084 104 I CA 1.267 62.300 61.300 -0.445 0.000 1.365 104 I CB 0.037 37.640 38.000 -0.661 0.000 1.064 104 I HN 0.036 nan 8.210 nan 0.000 0.410 105 F N -0.090 119.848 119.950 -0.020 0.000 2.682 105 F HA 0.386 4.913 4.527 -0.000 0.000 0.308 105 F C 1.657 177.451 175.800 -0.010 0.000 1.093 105 F CA 0.246 58.238 58.000 -0.014 0.000 1.244 105 F CB 0.356 39.348 39.000 -0.013 0.000 1.052 105 F HN 0.161 nan 8.300 nan 0.000 0.573 106 G N 0.966 109.833 108.800 0.110 0.000 2.241 106 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 106 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 106 G C 0.376 175.317 174.900 0.068 0.000 0.998 106 G CA 0.463 45.606 45.100 0.072 0.000 0.621 106 G HN 0.536 nan 8.290 nan 0.000 0.519 107 K N -2.030 118.426 120.400 0.092 0.000 2.680 107 K HA 0.774 5.094 4.320 -0.000 0.000 0.295 107 K C -2.186 174.470 176.600 0.093 0.000 1.052 107 K CA -1.254 55.079 56.287 0.077 0.000 0.863 107 K CB 0.960 33.493 32.500 0.056 0.000 1.549 107 K HN 0.527 nan 8.250 nan 0.000 0.391 108 L N 1.710 122.986 121.223 0.088 0.000 2.439 108 L HA 0.385 4.725 4.340 -0.000 0.000 0.270 108 L C -0.666 176.245 176.870 0.069 0.000 0.972 108 L CA -0.061 54.837 54.840 0.098 0.000 0.836 108 L CB 1.751 43.908 42.059 0.163 0.000 1.255 108 L HN 0.873 nan 8.230 nan 0.000 0.404 109 D N 3.503 123.929 120.400 0.044 0.000 2.394 109 D HA 0.286 4.926 4.640 -0.000 0.000 0.226 109 D C 0.114 176.428 176.300 0.024 0.000 0.990 109 D CA 0.989 55.003 54.000 0.023 0.000 0.902 109 D CB 1.361 42.163 40.800 0.003 0.000 1.038 109 D HN 0.285 nan 8.370 nan 0.000 0.499 110 I N 1.295 121.883 120.570 0.030 0.000 2.499 110 I HA 0.220 4.390 4.170 -0.000 0.000 0.288 110 I C -0.942 175.207 176.117 0.055 0.000 1.048 110 I CA -0.724 60.593 61.300 0.029 0.000 1.062 110 I CB 3.135 41.139 38.000 0.007 0.000 1.238 110 I HN -0.385 nan 8.210 nan 0.000 0.426 111 V N 5.185 125.142 119.914 0.072 0.000 2.407 111 V HA 0.290 4.410 4.120 -0.000 0.000 0.291 111 V C -0.640 175.497 176.094 0.073 0.000 1.018 111 V CA -0.498 61.864 62.300 0.103 0.000 0.842 111 V CB 1.629 33.575 31.823 0.206 0.000 0.996 111 V HN 0.814 nan 8.190 nan 0.000 0.426 112 C N 3.786 123.121 119.300 0.058 0.000 2.225 112 C HA 0.376 4.836 4.460 -0.000 0.000 0.323 112 C C 1.083 176.107 174.990 0.055 0.000 1.164 112 C CA -0.488 58.558 59.018 0.047 0.000 1.565 112 C CB 0.229 27.990 27.740 0.035 0.000 2.124 112 C HN 0.858 nan 8.230 nan 0.000 0.461 113 S N 2.573 118.309 115.700 0.061 0.000 2.498 113 S HA 0.068 4.538 4.470 -0.000 0.000 0.314 113 S C 0.923 175.555 174.600 0.052 0.000 1.141 113 S CA -0.026 58.214 58.200 0.067 0.000 1.087 113 S CB -0.457 62.783 63.200 0.066 0.000 1.178 113 S HN 0.849 nan 8.310 nan 0.000 0.533 114 N N 3.233 121.964 118.700 0.052 0.000 2.460 114 N HA 0.133 4.873 4.740 -0.000 0.000 0.193 114 N C -0.057 175.486 175.510 0.054 0.000 1.080 114 N CA -0.075 53.004 53.050 0.049 0.000 0.869 114 N CB 0.333 38.848 38.487 0.047 0.000 1.201 114 N HN 0.438 nan 8.380 nan 0.000 0.457 115 S N -0.139 115.596 115.700 0.059 0.000 2.642 115 S HA 0.399 4.869 4.470 -0.000 0.000 0.308 115 S C 0.198 174.834 174.600 0.062 0.000 1.255 115 S CA 0.522 58.760 58.200 0.063 0.000 1.057 115 S CB 0.296 63.533 63.200 0.063 0.000 0.785 115 S HN 0.540 nan 8.310 nan 0.000 0.500 116 G N 0.813 109.658 108.800 0.074 0.000 2.632 116 G HA2 0.553 4.513 3.960 -0.000 0.000 0.292 116 G HA3 0.553 4.513 3.960 -0.000 0.000 0.292 116 G C -1.096 173.869 174.900 0.110 0.000 1.465 116 G CA -0.377 44.774 45.100 0.084 0.000 0.824 116 G HN 1.014 nan 8.290 nan 0.000 0.509 117 V N -1.672 118.317 119.914 0.125 0.000 2.914 117 V HA 0.907 5.027 4.120 -0.000 0.000 0.314 117 V C -0.284 175.899 176.094 0.148 0.000 1.084 117 V CA -1.075 61.293 62.300 0.115 0.000 0.963 117 V CB 1.282 33.155 31.823 0.082 0.000 1.025 117 V HN 1.027 nan 8.190 nan 0.000 0.432 118 V N 1.856 121.780 119.914 0.016 0.000 3.093 118 V HA 0.924 5.044 4.120 -0.000 0.000 0.320 118 V C -0.014 176.022 176.094 -0.098 0.000 1.093 118 V CA 0.403 62.560 62.300 -0.238 0.000 1.016 118 V CB 2.228 33.856 31.823 -0.325 0.000 1.096 118 V HN 1.460 nan 8.190 nan 0.000 0.452 119 S N 2.432 118.023 115.700 -0.181 0.000 2.548 119 S HA 0.647 5.117 4.470 -0.000 0.000 0.278 119 S C -1.727 172.797 174.600 -0.126 0.000 1.150 119 S CA -0.422 57.757 58.200 -0.036 0.000 0.907 119 S CB 0.981 64.199 63.200 0.029 0.000 1.108 119 S HN 0.525 nan 8.310 nan 0.000 0.459 120 F N 1.826 121.810 119.950 0.056 0.000 2.565 120 F HA 0.821 5.348 4.527 -0.000 0.000 0.313 120 F C 0.663 176.488 175.800 0.042 0.000 1.091 120 F CA 0.128 58.144 58.000 0.027 0.000 0.915 120 F CB 2.669 41.596 39.000 -0.120 0.000 1.208 120 F HN 0.931 nan 8.300 nan 0.000 0.453 121 G N 1.822 110.776 108.800 0.257 0.000 2.318 121 G HA2 0.128 4.088 3.960 -0.000 0.000 0.306 121 G HA3 0.128 4.088 3.960 -0.000 0.000 0.306 121 G C -2.058 172.953 174.900 0.184 0.000 1.696 121 G CA -0.985 44.231 45.100 0.194 0.000 0.905 121 G HN 0.747 nan 8.290 nan 0.000 0.700 122 H N 1.925 121.051 119.070 0.093 0.000 3.001 122 H HA 0.062 4.618 4.556 -0.000 0.000 0.334 122 H C 1.776 177.147 175.328 0.072 0.000 1.034 122 H CA 1.212 57.305 56.048 0.075 0.000 1.420 122 H CB 1.781 31.574 29.762 0.051 0.000 1.405 122 H HN 0.491 nan 8.280 nan 0.000 0.593 123 V N 5.981 125.968 119.914 0.120 0.000 2.439 123 V HA -0.310 3.810 4.120 -0.000 0.000 0.253 123 V C 2.427 178.653 176.094 0.219 0.000 1.074 123 V CA 2.728 65.120 62.300 0.154 0.000 1.076 123 V CB -0.496 31.366 31.823 0.065 0.000 0.664 123 V HN 0.881 nan 8.190 nan 0.000 0.461 124 K N -0.963 119.660 120.400 0.371 0.000 2.283 124 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 124 K C 1.245 177.895 176.600 0.084 0.000 1.048 124 K CA 1.813 58.190 56.287 0.151 0.000 0.948 124 K CB -0.353 32.155 32.500 0.013 0.000 0.742 124 K HN 0.474 nan 8.250 nan 0.000 0.458 125 D N 1.442 121.912 120.400 0.116 0.000 2.349 125 D HA 0.057 4.697 4.640 -0.000 0.000 0.214 125 D C -0.100 176.255 176.300 0.092 0.000 1.063 125 D CA 0.056 54.105 54.000 0.082 0.000 0.847 125 D CB 0.576 41.426 40.800 0.084 0.000 0.933 125 D HN -0.016 nan 8.370 nan 0.000 0.513 126 V N 2.313 122.292 119.914 0.108 0.000 2.508 126 V HA 0.115 4.235 4.120 -0.000 0.000 0.281 126 V C 1.034 177.182 176.094 0.089 0.000 1.041 126 V CA -0.251 62.118 62.300 0.116 0.000 1.016 126 V CB 1.011 32.927 31.823 0.155 0.000 0.984 126 V HN 0.152 nan 8.190 nan 0.000 0.478 127 T N 2.954 117.565 114.554 0.095 0.000 2.922 127 T HA 0.384 4.734 4.350 -0.000 0.000 0.285 127 T C -1.903 172.853 174.700 0.094 0.000 1.005 127 T CA -2.016 60.127 62.100 0.072 0.000 1.061 127 T CB 1.764 70.672 68.868 0.067 0.000 1.007 127 T HN 0.390 nan 8.240 nan 0.000 0.502 128 P HA -0.080 nan 4.420 nan 0.000 0.220 128 P C 1.558 178.932 177.300 0.123 0.000 1.148 128 P CA 0.704 63.837 63.100 0.054 0.000 0.803 128 P CB 0.133 31.829 31.700 -0.005 0.000 0.782 129 E N 0.255 120.513 120.200 0.098 0.000 2.106 129 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 129 E C 1.896 178.572 176.600 0.127 0.000 0.984 129 E CA 1.201 57.661 56.400 0.100 0.000 0.806 129 E CB -0.805 28.937 29.700 0.071 0.000 0.750 129 E HN 0.285 nan 8.360 nan 0.000 0.458 130 E N 0.762 121.044 120.200 0.136 0.000 2.107 130 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 130 E C 1.804 178.512 176.600 0.181 0.000 0.982 130 E CA 0.516 57.000 56.400 0.140 0.000 0.809 130 E CB -0.459 29.317 29.700 0.127 0.000 0.756 130 E HN 0.238 nan 8.360 nan 0.000 0.459 131 F N 1.249 121.243 119.950 0.073 0.000 2.102 131 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 131 F C 1.567 177.448 175.800 0.135 0.000 1.105 131 F CA 2.009 60.059 58.000 0.083 0.000 1.239 131 F CB -0.152 38.834 39.000 -0.022 0.000 0.991 131 F HN 0.028 nan 8.300 nan 0.000 0.474 132 D N -0.193 120.408 120.400 0.335 0.000 2.178 132 D HA -0.132 4.508 4.640 -0.000 0.000 0.202 132 D C 2.400 178.794 176.300 0.158 0.000 0.974 132 D CA 0.568 54.717 54.000 0.249 0.000 0.841 132 D CB -0.423 40.500 40.800 0.205 0.000 0.953 132 D HN 0.224 nan 8.370 nan 0.000 0.478 133 R N 0.858 121.435 120.500 0.128 0.000 2.083 133 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 133 R C 2.128 178.475 176.300 0.078 0.000 1.137 133 R CA 0.981 57.139 56.100 0.095 0.000 0.951 133 R CB -0.493 29.860 30.300 0.088 0.000 0.851 133 R HN 0.107 nan 8.270 nan 0.000 0.434 134 V N 0.142 120.095 119.914 0.065 0.000 2.323 134 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 134 V C 2.157 178.213 176.094 -0.063 0.000 1.041 134 V CA 1.527 63.834 62.300 0.011 0.000 1.025 134 V CB -0.634 31.190 31.823 0.002 0.000 0.656 134 V HN 0.139 nan 8.190 nan 0.000 0.451 135 F N 0.974 120.803 119.950 -0.201 0.000 2.216 135 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 135 F C 2.577 178.365 175.800 -0.021 0.000 1.085 135 F CA 1.852 59.750 58.000 -0.170 0.000 1.326 135 F CB -0.932 37.901 39.000 -0.279 0.000 1.027 135 F HN 0.078 nan 8.300 nan 0.000 0.497 136 T N 0.246 114.891 114.554 0.152 0.000 2.867 136 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 136 T C 2.095 176.859 174.700 0.106 0.000 1.057 136 T CA 1.329 63.511 62.100 0.138 0.000 1.136 136 T CB -0.195 68.745 68.868 0.120 0.000 0.874 136 T HN 0.164 nan 8.240 nan 0.000 0.466 137 I N 0.665 121.273 120.570 0.063 0.000 2.499 137 I HA -0.002 4.168 4.170 -0.000 0.000 0.243 137 I C 2.193 178.324 176.117 0.024 0.000 1.085 137 I CA 0.591 61.923 61.300 0.054 0.000 1.422 137 I CB -0.216 37.812 38.000 0.048 0.000 1.165 137 I HN 0.051 nan 8.210 nan 0.000 0.440 138 N N 0.444 119.110 118.700 -0.056 0.000 2.244 138 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 138 N C 1.560 176.989 175.510 -0.135 0.000 1.016 138 N CA 1.603 54.574 53.050 -0.133 0.000 0.866 138 N CB -0.204 38.117 38.487 -0.277 0.000 0.980 138 N HN 0.323 nan 8.380 nan 0.000 0.430 139 T N -0.871 113.608 114.554 -0.125 0.000 3.138 139 T HA 0.146 4.496 4.350 -0.000 0.000 0.245 139 T C 1.802 176.650 174.700 0.246 0.000 0.982 139 T CA -0.134 61.979 62.100 0.021 0.000 1.134 139 T CB 0.682 69.440 68.868 -0.184 0.000 1.032 139 T HN 0.040 nan 8.240 nan 0.000 0.442 140 R N 0.998 121.627 120.500 0.214 0.000 2.075 140 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 140 R C 2.542 179.056 176.300 0.358 0.000 1.126 140 R CA 1.538 57.810 56.100 0.288 0.000 0.963 140 R CB -0.652 29.817 30.300 0.281 0.000 0.858 140 R HN 0.397 nan 8.270 nan 0.000 0.435 141 G N 0.355 109.304 108.800 0.248 0.000 2.421 141 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 141 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 141 G C 1.242 176.269 174.900 0.212 0.000 1.171 141 G CA 0.401 45.638 45.100 0.230 0.000 0.775 141 G HN 0.367 nan 8.290 nan 0.000 0.543 142 Q N -0.799 119.098 119.800 0.162 0.000 2.124 142 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 142 Q C 2.267 178.297 176.000 0.049 0.000 0.977 142 Q CA 1.044 56.917 55.803 0.118 0.000 0.850 142 Q CB -0.257 28.555 28.738 0.123 0.000 0.901 142 Q HN 0.533 nan 8.270 nan 0.000 0.429 143 F N 0.215 120.074 119.950 -0.152 0.000 2.171 143 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 143 F C 1.491 176.970 175.800 -0.535 0.000 1.090 143 F CA 1.161 58.849 58.000 -0.521 0.000 1.293 143 F CB -0.059 38.467 39.000 -0.790 0.000 1.013 143 F HN -0.072 nan 8.300 nan 0.000 0.486 144 F N -1.062 119.012 119.950 0.207 0.000 2.512 144 F HA -0.015 4.512 4.527 -0.000 0.000 0.296 144 F C 2.197 178.011 175.800 0.024 0.000 1.110 144 F CA 0.626 58.701 58.000 0.125 0.000 1.446 144 F CB -0.849 38.240 39.000 0.149 0.000 1.092 144 F HN -0.244 nan 8.300 nan 0.000 0.554 145 V N -0.341 119.674 119.914 0.169 0.000 2.548 145 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 145 V C 2.480 178.585 176.094 0.018 0.000 1.055 145 V CA 1.651 64.070 62.300 0.199 0.000 1.065 145 V CB -0.944 31.013 31.823 0.224 0.000 0.681 145 V HN 0.323 nan 8.190 nan 0.000 0.462 146 A N -0.248 122.492 122.820 -0.134 0.000 1.929 146 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 146 A C 2.390 179.780 177.584 -0.323 0.000 1.176 146 A CA 1.645 53.531 52.037 -0.251 0.000 0.628 146 A CB -0.497 18.254 19.000 -0.416 0.000 0.816 146 A HN 0.445 nan 8.150 nan 0.000 0.444 147 R N -0.407 119.860 120.500 -0.388 0.000 2.081 147 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 147 R C 1.788 177.947 176.300 -0.235 0.000 1.131 147 R CA 1.633 57.551 56.100 -0.303 0.000 0.960 147 R CB -0.128 30.075 30.300 -0.162 0.000 0.856 147 R HN 0.443 nan 8.270 nan 0.000 0.436 148 E N 0.084 120.078 120.200 -0.342 0.000 2.152 148 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 148 E C 1.831 177.879 176.600 -0.920 0.000 0.983 148 E CA 1.033 57.043 56.400 -0.649 0.000 0.818 148 E CB -0.188 29.044 29.700 -0.780 0.000 0.758 148 E HN 0.408 nan 8.360 nan 0.000 0.467 149 A N 0.834 123.203 122.820 -0.752 0.000 1.902 149 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 149 A C 2.165 179.649 177.584 -0.167 0.000 1.181 149 A CA 1.549 53.399 52.037 -0.312 0.000 0.623 149 A CB -0.873 18.123 19.000 -0.006 0.000 0.818 149 A HN 0.357 nan 8.150 nan 0.000 0.443 150 Y N 0.868 121.008 120.300 -0.267 0.000 2.097 150 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 150 Y C 2.229 178.002 175.900 -0.212 0.000 1.152 150 Y CA 2.400 60.376 58.100 -0.207 0.000 1.136 150 Y CB -0.331 37.996 38.460 -0.223 0.000 0.975 150 Y HN 0.273 nan 8.280 nan 0.000 0.498 151 K N -0.989 119.225 120.400 -0.309 0.000 2.063 151 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 151 K C 1.613 177.917 176.600 -0.493 0.000 1.048 151 K CA 2.168 58.179 56.287 -0.459 0.000 0.928 151 K CB -0.362 31.819 32.500 -0.530 0.000 0.713 151 K HN 0.588 nan 8.250 nan 0.000 0.442 152 H N -0.703 118.258 119.070 -0.183 0.000 2.592 152 H HA 0.197 4.753 4.556 -0.000 0.000 0.265 152 H C 0.119 175.421 175.328 -0.042 0.000 0.955 152 H CA -0.555 55.450 56.048 -0.071 0.000 1.175 152 H CB 0.407 30.198 29.762 0.048 0.000 1.433 152 H HN -0.053 nan 8.280 nan 0.000 0.537 153 L N 1.884 123.103 121.223 -0.006 0.000 2.461 153 L HA 0.006 4.346 4.340 -0.000 0.000 0.272 153 L C 0.552 177.395 176.870 -0.045 0.000 1.197 153 L CA -0.294 54.544 54.840 -0.003 0.000 0.836 153 L CB 0.645 42.685 42.059 -0.032 0.000 1.105 153 L HN 0.269 nan 8.230 nan 0.000 0.477 154 E N 2.431 122.625 120.200 -0.010 0.000 2.418 154 E HA 0.114 4.464 4.350 -0.000 0.000 0.261 154 E C -0.055 176.520 176.600 -0.041 0.000 1.070 154 E CA -0.135 56.253 56.400 -0.020 0.000 0.931 154 E CB 0.776 30.475 29.700 -0.002 0.000 0.954 154 E HN 0.299 nan 8.360 nan 0.000 0.439 155 I N 1.333 121.878 120.570 -0.042 0.000 2.668 155 I HA -0.016 4.154 4.170 -0.000 0.000 0.285 155 I C 1.358 177.464 176.117 -0.018 0.000 1.168 155 I CA 0.999 62.276 61.300 -0.039 0.000 1.424 155 I CB -0.239 37.744 38.000 -0.029 0.000 1.377 155 I HN 0.787 nan 8.210 nan 0.000 0.560 156 G N 4.494 113.287 108.800 -0.012 0.000 2.131 156 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.223 156 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.223 156 G C 0.521 175.418 174.900 -0.005 0.000 0.990 156 G CA -0.115 44.986 45.100 0.000 0.000 0.671 156 G HN 0.959 nan 8.290 nan 0.000 0.521 157 G N -0.776 108.017 108.800 -0.011 0.000 2.516 157 G HA2 0.616 4.576 3.960 -0.000 0.000 0.276 157 G HA3 0.616 4.576 3.960 -0.000 0.000 0.276 157 G C 0.045 174.941 174.900 -0.007 0.000 1.390 157 G CA -0.486 44.609 45.100 -0.007 0.000 1.050 157 G HN 0.440 nan 8.290 nan 0.000 0.519 158 R N -1.247 119.252 120.500 -0.002 0.000 2.673 158 R HA 0.496 4.836 4.340 -0.000 0.000 0.281 158 R C -1.912 174.393 176.300 0.008 0.000 0.991 158 R CA -0.832 55.264 56.100 -0.008 0.000 0.896 158 R CB 1.901 32.188 30.300 -0.022 0.000 1.201 158 R HN 0.379 nan 8.270 nan 0.000 0.457 159 L N 2.899 124.123 121.223 0.001 0.000 2.446 159 L HA 0.519 4.859 4.340 -0.000 0.000 0.268 159 L C -1.590 175.281 176.870 0.002 0.000 0.975 159 L CA -0.445 54.402 54.840 0.011 0.000 0.848 159 L CB 1.442 43.503 42.059 0.003 0.000 1.225 159 L HN 0.543 nan 8.230 nan 0.000 0.410 160 I N 5.842 126.420 120.570 0.013 0.000 2.355 160 I HA 0.433 4.603 4.170 -0.000 0.000 0.288 160 I C -0.396 175.734 176.117 0.021 0.000 0.999 160 I CA -0.101 61.206 61.300 0.012 0.000 1.163 160 I CB 1.482 39.491 38.000 0.015 0.000 1.316 160 I HN 0.466 nan 8.210 nan 0.000 0.454 161 L N 5.598 126.832 121.223 0.018 0.000 2.379 161 L HA 0.569 4.909 4.340 -0.000 0.000 0.269 161 L C -0.082 176.798 176.870 0.017 0.000 1.084 161 L CA -0.773 54.082 54.840 0.025 0.000 0.802 161 L CB 1.132 43.213 42.059 0.036 0.000 1.175 161 L HN 0.513 nan 8.230 nan 0.000 0.448 162 M N 1.482 121.091 119.600 0.014 0.000 2.088 162 M HA 0.530 5.010 4.480 -0.000 0.000 0.346 162 M C -0.058 176.220 176.300 -0.037 0.000 1.111 162 M CA -0.139 55.161 55.300 -0.000 0.000 1.017 162 M CB 0.924 33.532 32.600 0.013 0.000 1.568 162 M HN 0.561 nan 8.290 nan 0.000 0.445 163 G N 1.788 110.560 108.800 -0.048 0.000 3.039 163 G HA2 0.802 4.762 3.960 -0.000 0.000 0.159 163 G HA3 0.802 4.762 3.960 -0.000 0.000 0.159 163 G C -1.254 173.591 174.900 -0.092 0.000 1.284 163 G CA -0.334 44.708 45.100 -0.095 0.000 0.996 163 G HN 0.788 nan 8.290 nan 0.000 0.592 164 S N -2.487 113.154 115.700 -0.098 0.000 2.611 164 S HA 0.198 4.668 4.470 -0.000 0.000 0.270 164 S C 0.612 175.179 174.600 -0.055 0.000 1.131 164 S CA -0.210 57.955 58.200 -0.058 0.000 0.826 164 S CB 1.064 64.228 63.200 -0.060 0.000 1.095 164 S HN 0.830 nan 8.310 nan 0.000 0.461 165 I N 2.441 122.990 120.570 -0.034 0.000 2.493 165 I HA -0.083 4.087 4.170 -0.000 0.000 0.254 165 I C 2.264 178.368 176.117 -0.023 0.000 1.160 165 I CA 2.334 63.609 61.300 -0.042 0.000 1.445 165 I CB -0.232 37.722 38.000 -0.076 0.000 1.086 165 I HN 0.934 nan 8.210 nan 0.000 0.433 166 T N -1.963 112.600 114.554 0.015 0.000 2.977 166 T HA -0.080 4.270 4.350 -0.000 0.000 0.271 166 T C 1.885 176.558 174.700 -0.046 0.000 1.105 166 T CA 0.902 63.029 62.100 0.045 0.000 1.116 166 T CB -1.173 67.778 68.868 0.139 0.000 0.878 166 T HN 0.469 nan 8.240 nan 0.000 0.509 167 G N 0.550 109.294 108.800 -0.093 0.000 2.471 167 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.219 167 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.219 167 G C 1.407 176.266 174.900 -0.069 0.000 1.125 167 G CA 0.468 45.500 45.100 -0.113 0.000 0.775 167 G HN 0.622 nan 8.290 nan 0.000 0.548 168 Q N -1.010 118.764 119.800 -0.044 0.000 2.157 168 Q HA 0.430 4.770 4.340 -0.000 0.000 0.235 168 Q C 1.014 177.010 176.000 -0.007 0.000 0.803 168 Q CA -0.221 55.565 55.803 -0.027 0.000 0.967 168 Q CB 1.205 29.927 28.738 -0.028 0.000 1.150 168 Q HN 0.358 nan 8.270 nan 0.000 0.482 169 A N 1.261 124.083 122.820 0.004 0.000 2.547 169 A HA -0.005 4.315 4.320 -0.000 0.000 0.233 169 A C 0.566 178.172 177.584 0.037 0.000 1.067 169 A CA 0.615 52.668 52.037 0.026 0.000 0.763 169 A CB 0.356 19.390 19.000 0.057 0.000 1.007 169 A HN 0.218 nan 8.150 nan 0.000 0.506 170 K N 0.740 121.167 120.400 0.044 0.000 2.440 170 K HA 0.301 4.621 4.320 -0.000 0.000 0.207 170 K C 0.839 177.475 176.600 0.059 0.000 1.112 170 K CA 0.766 57.080 56.287 0.045 0.000 1.036 170 K CB 0.860 33.381 32.500 0.034 0.000 0.935 170 K HN 0.699 nan 8.250 nan 0.000 0.564 171 A N 0.990 123.858 122.820 0.080 0.000 2.545 171 A HA 0.214 4.534 4.320 -0.000 0.000 0.263 171 A C 0.174 177.827 177.584 0.114 0.000 1.202 171 A CA -0.191 51.902 52.037 0.094 0.000 0.959 171 A CB 0.617 19.681 19.000 0.107 0.000 1.124 171 A HN -0.032 nan 8.150 nan 0.000 0.543 172 V N 3.460 123.454 119.914 0.132 0.000 2.385 172 V HA 0.308 4.428 4.120 -0.000 0.000 0.269 172 V C -2.003 174.159 176.094 0.113 0.000 1.043 172 V CA -1.306 61.082 62.300 0.145 0.000 0.906 172 V CB 0.630 32.590 31.823 0.227 0.000 0.995 172 V HN 0.424 nan 8.190 nan 0.000 0.467 173 P HA 0.371 nan 4.420 nan 0.000 0.282 173 P C -0.551 176.807 177.300 0.097 0.000 1.259 173 P CA -0.732 62.400 63.100 0.054 0.000 0.826 173 P CB 0.753 32.467 31.700 0.024 0.000 1.064 174 K N 0.231 120.663 120.400 0.053 0.000 3.244 174 K HA -0.214 4.106 4.320 -0.000 0.000 0.270 174 K C 0.179 176.898 176.600 0.198 0.000 1.016 174 K CA 0.627 56.977 56.287 0.105 0.000 0.754 174 K CB -2.228 30.369 32.500 0.162 0.000 1.326 174 K HN 0.698 nan 8.250 nan 0.000 0.465 175 H N -2.074 116.971 119.070 -0.042 0.000 3.109 175 H HA 0.250 4.806 4.556 -0.000 0.000 0.248 175 H C 1.410 176.697 175.328 -0.068 0.000 1.177 175 H CA 0.460 56.398 56.048 -0.183 0.000 0.977 175 H CB 0.661 30.275 29.762 -0.247 0.000 2.165 175 H HN 0.385 nan 8.280 nan 0.000 0.693 176 A N 0.195 123.039 122.820 0.039 0.000 1.933 176 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 176 A C 2.119 179.726 177.584 0.037 0.000 1.175 176 A CA 1.416 53.469 52.037 0.028 0.000 0.628 176 A CB -0.482 18.551 19.000 0.055 0.000 0.814 176 A HN 0.223 nan 8.150 nan 0.000 0.444 177 V N -1.473 118.477 119.914 0.060 0.000 2.229 177 V HA -0.274 3.846 4.120 -0.000 0.000 0.243 177 V C 2.317 178.403 176.094 -0.013 0.000 1.042 177 V CA 2.119 64.479 62.300 0.100 0.000 1.000 177 V CB -1.169 30.711 31.823 0.095 0.000 0.637 177 V HN 0.689 nan 8.190 nan 0.000 0.446 178 Y N 1.530 121.657 120.300 -0.289 0.000 2.097 178 Y HA -0.273 4.277 4.550 -0.000 0.000 0.282 178 Y C 2.817 178.452 175.900 -0.443 0.000 1.152 178 Y CA 2.025 59.870 58.100 -0.426 0.000 1.136 178 Y CB -0.516 37.591 38.460 -0.589 0.000 0.975 178 Y HN 0.204 nan 8.280 nan 0.000 0.498 179 S N 0.010 115.441 115.700 -0.449 0.000 2.365 179 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 179 S C 2.202 176.627 174.600 -0.291 0.000 1.039 179 S CA 1.341 59.322 58.200 -0.366 0.000 1.033 179 S CB -1.238 61.841 63.200 -0.201 0.000 0.887 179 S HN 0.739 nan 8.310 nan 0.000 0.447 180 G N 1.336 110.036 108.800 -0.166 0.000 2.422 180 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 180 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 180 G C 1.634 176.421 174.900 -0.188 0.000 1.140 180 G CA 1.229 46.298 45.100 -0.050 0.000 0.775 180 G HN 0.664 nan 8.290 nan 0.000 0.545 181 S N 0.268 115.651 115.700 -0.528 0.000 2.423 181 S HA 0.033 4.503 4.470 -0.000 0.000 0.231 181 S C 2.100 176.311 174.600 -0.649 0.000 1.014 181 S CA 1.072 58.660 58.200 -1.020 0.000 0.965 181 S CB -0.025 62.410 63.200 -1.275 0.000 0.785 181 S HN 0.170 nan 8.310 nan 0.000 0.495 182 K N 1.232 121.285 120.400 -0.578 0.000 2.211 182 K HA 0.231 4.551 4.320 -0.000 0.000 0.201 182 K C 2.344 178.749 176.600 -0.326 0.000 1.052 182 K CA 1.036 57.049 56.287 -0.457 0.000 0.973 182 K CB -1.203 30.981 32.500 -0.526 0.000 0.766 182 K HN 0.494 nan 8.250 nan 0.000 0.466 183 G N 1.327 109.953 108.800 -0.291 0.000 2.432 183 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 183 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 183 G C 1.644 176.395 174.900 -0.249 0.000 1.135 183 G CA 1.037 46.009 45.100 -0.214 0.000 0.767 183 G HN 0.339 nan 8.290 nan 0.000 0.550 184 A N 0.969 123.593 122.820 -0.326 0.000 1.972 184 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 184 A C 2.277 179.422 177.584 -0.730 0.000 1.169 184 A CA 1.154 52.890 52.037 -0.502 0.000 0.635 184 A CB -0.219 18.466 19.000 -0.525 0.000 0.810 184 A HN 0.295 nan 8.150 nan 0.000 0.446 185 I N 0.376 120.660 120.570 -0.477 0.000 2.286 185 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 185 I C 2.184 178.223 176.117 -0.130 0.000 1.115 185 I CA 1.425 62.579 61.300 -0.243 0.000 1.392 185 I CB -1.728 36.207 38.000 -0.109 0.000 1.065 185 I HN 0.483 nan 8.210 nan 0.000 0.418 186 E N 0.437 120.547 120.200 -0.150 0.000 2.153 186 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 186 E C 2.014 178.570 176.600 -0.074 0.000 0.988 186 E CA 1.730 58.075 56.400 -0.090 0.000 0.811 186 E CB -0.177 29.467 29.700 -0.094 0.000 0.746 186 E HN 0.462 nan 8.360 nan 0.000 0.466 187 T N 0.580 115.056 114.554 -0.130 0.000 2.942 187 T HA -0.040 4.310 4.350 -0.000 0.000 0.265 187 T C 1.331 176.062 174.700 0.051 0.000 1.062 187 T CA 0.444 62.500 62.100 -0.075 0.000 1.139 187 T CB -0.122 68.673 68.868 -0.122 0.000 0.883 187 T HN 0.052 nan 8.240 nan 0.000 0.468 188 F N 2.161 122.099 119.950 -0.020 0.000 2.134 188 F HA 0.075 4.602 4.527 -0.000 0.000 0.299 188 F C 2.650 178.415 175.800 -0.059 0.000 1.097 188 F CA 0.084 58.070 58.000 -0.023 0.000 1.264 188 F CB -1.407 37.583 39.000 -0.018 0.000 1.001 188 F HN 0.149 nan 8.300 nan 0.000 0.479 189 A N 0.273 123.173 122.820 0.134 0.000 1.865 189 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 189 A C 2.418 180.008 177.584 0.009 0.000 1.191 189 A CA 1.899 53.960 52.037 0.040 0.000 0.623 189 A CB -0.777 18.231 19.000 0.014 0.000 0.826 189 A HN 0.307 nan 8.150 nan 0.000 0.444 190 R N -1.211 119.293 120.500 0.007 0.000 2.081 190 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 190 R C 2.251 178.545 176.300 -0.010 0.000 1.131 190 R CA 1.638 57.730 56.100 -0.013 0.000 0.960 190 R CB -0.666 29.626 30.300 -0.015 0.000 0.856 190 R HN 0.633 nan 8.270 nan 0.000 0.436 191 C N -0.043 119.269 119.300 0.020 0.000 2.475 191 C HA 0.064 4.524 4.460 -0.000 0.000 0.279 191 C C 2.526 177.495 174.990 -0.035 0.000 1.322 191 C CA 0.417 59.442 59.018 0.013 0.000 1.734 191 C CB -0.472 27.309 27.740 0.069 0.000 2.005 191 C HN 0.476 nan 8.230 nan 0.000 0.495 192 M N 0.930 120.500 119.600 -0.049 0.000 2.319 192 M HA -0.032 4.448 4.480 -0.000 0.000 0.265 192 M C 2.429 178.672 176.300 -0.095 0.000 1.068 192 M CA 1.403 56.628 55.300 -0.125 0.000 1.118 192 M CB -0.369 32.126 32.600 -0.175 0.000 1.395 192 M HN 0.404 nan 8.290 nan 0.000 0.435 193 A N 0.756 123.539 122.820 -0.062 0.000 1.972 193 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 193 A C 2.021 179.570 177.584 -0.058 0.000 1.169 193 A CA 1.357 53.360 52.037 -0.057 0.000 0.635 193 A CB -0.801 18.162 19.000 -0.062 0.000 0.810 193 A HN 0.464 nan 8.150 nan 0.000 0.446 194 I N -0.405 120.129 120.570 -0.060 0.000 2.193 194 I HA -0.191 3.979 4.170 -0.000 0.000 0.240 194 I C 1.992 178.074 176.117 -0.058 0.000 1.084 194 I CA 1.432 62.699 61.300 -0.055 0.000 1.365 194 I CB -0.547 37.423 38.000 -0.050 0.000 1.064 194 I HN 0.195 nan 8.210 nan 0.000 0.410 195 D N 1.031 121.375 120.400 -0.093 0.000 2.078 195 D HA -0.164 4.476 4.640 -0.000 0.000 0.193 195 D C 2.238 178.473 176.300 -0.107 0.000 0.990 195 D CA 1.520 55.435 54.000 -0.140 0.000 0.827 195 D CB -0.297 40.356 40.800 -0.243 0.000 0.975 195 D HN 0.252 nan 8.370 nan 0.000 0.451 196 M N 0.347 119.898 119.600 -0.082 0.000 2.629 196 M HA -0.034 4.446 4.480 -0.000 0.000 0.257 196 M C 1.856 178.230 176.300 0.123 0.000 1.071 196 M CA 0.598 55.966 55.300 0.113 0.000 1.077 196 M CB -0.106 32.553 32.600 0.100 0.000 1.423 196 M HN -0.043 nan 8.290 nan 0.000 0.508 197 A N 1.113 123.962 122.820 0.048 0.000 2.119 197 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 197 A C 1.463 179.084 177.584 0.061 0.000 1.153 197 A CA 1.513 53.575 52.037 0.041 0.000 0.692 197 A CB -0.616 18.390 19.000 0.011 0.000 0.799 197 A HN 0.611 nan 8.150 nan 0.000 0.458 198 D N -0.472 119.979 120.400 0.084 0.000 2.378 198 D HA -0.101 4.539 4.640 -0.000 0.000 0.222 198 D C 1.080 177.426 176.300 0.077 0.000 0.980 198 D CA 1.068 55.117 54.000 0.082 0.000 0.907 198 D CB -0.163 40.688 40.800 0.086 0.000 0.899 198 D HN 0.423 nan 8.370 nan 0.000 0.527 199 K N -0.252 120.195 120.400 0.077 0.000 2.506 199 K HA 0.136 4.456 4.320 -0.000 0.000 0.204 199 K C -0.218 176.387 176.600 0.009 0.000 1.045 199 K CA -0.476 55.814 56.287 0.006 0.000 1.074 199 K CB 0.692 33.130 32.500 -0.104 0.000 0.842 199 K HN -0.212 nan 8.250 nan 0.000 0.514 200 K N 0.377 120.799 120.400 0.036 0.000 3.016 200 K HA -0.205 4.115 4.320 -0.000 0.000 0.262 200 K C -0.243 176.374 176.600 0.028 0.000 1.043 200 K CA 0.878 57.189 56.287 0.040 0.000 0.761 200 K CB -2.259 30.265 32.500 0.040 0.000 1.230 200 K HN 0.360 nan 8.250 nan 0.000 0.485 201 I N 1.527 122.113 120.570 0.026 0.000 2.396 201 I HA 0.074 4.244 4.170 -0.000 0.000 0.292 201 I C 1.206 177.329 176.117 0.010 0.000 0.999 201 I CA -0.355 60.954 61.300 0.015 0.000 1.310 201 I CB 1.326 39.340 38.000 0.024 0.000 1.404 201 I HN 0.128 nan 8.210 nan 0.000 0.496 202 T N 3.314 117.865 114.554 -0.005 0.000 2.867 202 T HA 0.661 5.011 4.350 -0.000 0.000 0.282 202 T C -0.511 174.173 174.700 -0.026 0.000 1.000 202 T CA -0.703 61.384 62.100 -0.022 0.000 1.042 202 T CB 1.611 70.459 68.868 -0.034 0.000 0.973 202 T HN 0.231 nan 8.240 nan 0.000 0.465 203 V N 4.110 124.003 119.914 -0.034 0.000 2.443 203 V HA 0.540 4.660 4.120 -0.000 0.000 0.293 203 V C -0.567 175.510 176.094 -0.030 0.000 1.021 203 V CA -0.902 61.380 62.300 -0.031 0.000 0.848 203 V CB 1.204 33.004 31.823 -0.038 0.000 0.998 203 V HN 0.949 nan 8.190 nan 0.000 0.424 204 N N 2.466 121.154 118.700 -0.020 0.000 2.405 204 N HA 0.713 5.453 4.740 -0.000 0.000 0.285 204 N C -1.381 174.129 175.510 0.000 0.000 1.262 204 N CA -0.478 52.565 53.050 -0.012 0.000 0.773 204 N CB 2.810 41.291 38.487 -0.009 0.000 1.490 204 N HN 0.334 nan 8.380 nan 0.000 0.486 205 V N 1.088 121.003 119.914 0.002 0.000 2.448 205 V HA 0.374 4.494 4.120 -0.000 0.000 0.295 205 V C 0.104 176.202 176.094 0.007 0.000 1.025 205 V CA -0.913 61.388 62.300 0.002 0.000 0.859 205 V CB 1.615 33.431 31.823 -0.012 0.000 0.988 205 V HN 0.488 nan 8.190 nan 0.000 0.431 206 V N 1.908 121.829 119.914 0.011 0.000 2.439 206 V HA 0.928 5.047 4.120 -0.000 0.000 0.282 206 V C 0.347 176.441 176.094 -0.000 0.000 1.039 206 V CA -0.520 61.790 62.300 0.017 0.000 0.913 206 V CB 1.261 33.101 31.823 0.028 0.000 0.983 206 V HN 1.044 nan 8.190 nan 0.000 0.460 207 A N 5.930 128.747 122.820 -0.005 0.000 2.664 207 A HA 0.828 5.148 4.320 -0.000 0.000 0.338 207 A C -2.596 174.980 177.584 -0.014 0.000 1.280 207 A CA -1.683 50.342 52.037 -0.019 0.000 0.809 207 A CB 0.391 19.373 19.000 -0.031 0.000 1.114 207 A HN 0.747 nan 8.150 nan 0.000 0.479 208 P HA 0.369 nan 4.420 nan 0.000 0.274 208 P C 0.832 178.115 177.300 -0.028 0.000 1.237 208 P CA 0.135 63.231 63.100 -0.008 0.000 0.793 208 P CB 1.087 32.790 31.700 0.005 0.000 0.977 209 G N 0.042 108.820 108.800 -0.037 0.000 2.574 209 G HA2 0.494 4.454 3.960 -0.000 0.000 0.248 209 G HA3 0.494 4.454 3.960 -0.000 0.000 0.248 209 G C -0.053 174.798 174.900 -0.081 0.000 1.422 209 G CA -0.646 44.401 45.100 -0.087 0.000 1.051 209 G HN 0.599 nan 8.290 nan 0.000 0.560 210 G N -0.850 107.889 108.800 -0.101 0.000 2.380 210 G HA2 0.429 4.389 3.960 -0.000 0.000 0.242 210 G HA3 0.429 4.389 3.960 -0.000 0.000 0.242 210 G C -0.507 174.419 174.900 0.043 0.000 1.298 210 G CA 0.001 45.118 45.100 0.028 0.000 0.878 210 G HN 0.322 nan 8.290 nan 0.000 0.542 211 I N 1.342 121.903 120.570 -0.014 0.000 2.534 211 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 211 I C -0.024 175.890 176.117 -0.338 0.000 1.077 211 I CA -1.085 60.135 61.300 -0.134 0.000 1.051 211 I CB 2.147 40.118 38.000 -0.048 0.000 1.234 211 I HN 0.479 nan 8.210 nan 0.000 0.425 212 K N 5.081 125.155 120.400 -0.544 0.000 2.245 212 K HA 0.229 4.549 4.320 -0.000 0.000 0.281 212 K C 0.404 176.878 176.600 -0.210 0.000 1.079 212 K CA 0.111 55.992 56.287 -0.677 0.000 1.000 212 K CB 0.121 32.314 32.500 -0.512 0.000 1.038 212 K HN 0.828 nan 8.250 nan 0.000 0.430 213 T N -2.306 112.202 114.554 -0.078 0.000 2.618 213 T HA 0.184 4.534 4.350 -0.000 0.000 0.286 213 T C 0.567 175.426 174.700 0.264 0.000 1.027 213 T CA -0.801 61.361 62.100 0.105 0.000 1.063 213 T CB 0.961 69.881 68.868 0.086 0.000 1.440 213 T HN 0.168 nan 8.240 nan 0.000 0.505 214 D N -0.160 120.385 120.400 0.242 0.000 2.144 214 D HA -0.032 4.608 4.640 -0.000 0.000 0.200 214 D C 1.860 178.296 176.300 0.226 0.000 0.978 214 D CA 1.053 55.209 54.000 0.259 0.000 0.833 214 D CB -0.201 40.694 40.800 0.157 0.000 0.961 214 D HN 0.548 nan 8.370 nan 0.000 0.470 215 M N -0.509 119.198 119.600 0.179 0.000 2.086 215 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 215 M C 2.278 178.688 176.300 0.183 0.000 1.067 215 M CA 1.399 56.792 55.300 0.155 0.000 1.116 215 M CB -0.185 32.493 32.600 0.130 0.000 1.348 215 M HN 0.035 nan 8.290 nan 0.000 0.407 216 Y N 0.195 120.507 120.300 0.019 0.000 2.145 216 Y HA -0.312 4.238 4.550 -0.000 0.000 0.286 216 Y C 1.917 177.783 175.900 -0.058 0.000 1.145 216 Y CA 2.479 60.553 58.100 -0.044 0.000 1.148 216 Y CB -0.565 37.804 38.460 -0.150 0.000 0.981 216 Y HN 0.402 nan 8.280 nan 0.000 0.507 217 H N -0.648 118.593 119.070 0.285 0.000 2.456 217 H HA -0.068 4.488 4.556 -0.000 0.000 0.296 217 H C 2.202 177.553 175.328 0.040 0.000 1.079 217 H CA 1.131 57.264 56.048 0.142 0.000 1.322 217 H CB -0.122 29.737 29.762 0.161 0.000 1.388 217 H HN 0.493 nan 8.280 nan 0.000 0.538 218 A N 0.409 123.323 122.820 0.156 0.000 1.930 218 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 218 A C 1.934 179.543 177.584 0.041 0.000 1.176 218 A CA 1.488 53.581 52.037 0.093 0.000 0.632 218 A CB -0.100 18.960 19.000 0.100 0.000 0.819 218 A HN 0.323 nan 8.150 nan 0.000 0.445 219 V N -2.870 117.074 119.914 0.050 0.000 3.159 219 V HA 0.064 4.184 4.120 -0.000 0.000 0.333 219 V C 1.633 177.753 176.094 0.044 0.000 1.424 219 V CA 0.044 62.366 62.300 0.037 0.000 1.125 219 V CB -1.367 30.575 31.823 0.200 0.000 1.075 219 V HN 0.709 nan 8.190 nan 0.000 0.482 220 C N 0.862 120.105 119.300 -0.094 0.000 2.413 220 C HA -0.114 4.346 4.460 -0.000 0.000 0.276 220 C C 2.654 177.641 174.990 -0.006 0.000 1.236 220 C CA 1.536 60.460 59.018 -0.157 0.000 1.735 220 C CB -1.571 25.707 27.740 -0.771 0.000 2.031 220 C HN 0.613 nan 8.230 nan 0.000 0.474 221 R N 1.417 121.836 120.500 -0.135 0.000 2.200 221 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 221 R C 2.174 178.333 176.300 -0.234 0.000 1.127 221 R CA 1.457 57.455 56.100 -0.171 0.000 0.989 221 R CB -0.354 29.843 30.300 -0.171 0.000 0.869 221 R HN 0.694 nan 8.270 nan 0.000 0.459 222 E N -0.231 119.737 120.200 -0.387 0.000 2.338 222 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 222 E C 0.860 177.033 176.600 -0.712 0.000 1.007 222 E CA 1.044 56.944 56.400 -0.834 0.000 0.849 222 E CB 0.039 28.625 29.700 -1.857 0.000 0.774 222 E HN 0.540 nan 8.360 nan 0.000 0.506 223 Y N -0.090 120.079 120.300 -0.218 0.000 2.462 223 Y HA 0.240 4.790 4.550 -0.000 0.000 0.261 223 Y C 1.079 177.051 175.900 0.120 0.000 1.146 223 Y CA -0.011 58.112 58.100 0.038 0.000 1.283 223 Y CB 0.590 39.158 38.460 0.179 0.000 1.090 223 Y HN -0.137 nan 8.280 nan 0.000 0.526 224 I N 2.307 122.904 120.570 0.045 0.000 2.328 224 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 224 I C -2.504 173.495 176.117 -0.196 0.000 1.012 224 I CA -2.326 58.841 61.300 -0.222 0.000 1.195 224 I CB 1.374 39.043 38.000 -0.551 0.000 1.350 224 I HN -0.257 nan 8.210 nan 0.000 0.464 225 P HA 0.013 nan 4.420 nan 0.000 0.262 225 P C -0.287 176.956 177.300 -0.094 0.000 1.199 225 P CA 0.347 63.412 63.100 -0.059 0.000 0.763 225 P CB 0.152 31.864 31.700 0.020 0.000 0.790 226 N N 2.073 120.721 118.700 -0.087 0.000 2.735 226 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 226 N C 0.925 176.366 175.510 -0.115 0.000 1.083 226 N CA 1.291 54.292 53.050 -0.082 0.000 0.703 226 N CB -1.487 36.970 38.487 -0.050 0.000 1.005 226 N HN 0.649 nan 8.380 nan 0.000 0.550 227 G N 0.429 109.134 108.800 -0.158 0.000 3.088 227 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.217 227 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.217 227 G C 1.360 176.174 174.900 -0.143 0.000 1.159 227 G CA 0.442 45.431 45.100 -0.185 0.000 0.760 227 G HN 0.494 nan 8.290 nan 0.000 0.550 228 E N 1.404 121.531 120.200 -0.121 0.000 2.273 228 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 228 E C 0.826 177.380 176.600 -0.077 0.000 1.002 228 E CA 0.882 57.222 56.400 -0.101 0.000 0.828 228 E CB -0.284 29.364 29.700 -0.087 0.000 0.747 228 E HN 0.337 nan 8.360 nan 0.000 0.491 229 N N 0.415 119.072 118.700 -0.070 0.000 2.203 229 N HA 0.198 4.938 4.740 -0.000 0.000 0.207 229 N C 0.077 175.557 175.510 -0.050 0.000 1.130 229 N CA -0.066 52.953 53.050 -0.052 0.000 0.861 229 N CB 0.673 39.135 38.487 -0.041 0.000 1.005 229 N HN 0.168 nan 8.380 nan 0.000 0.507 230 L N 1.519 122.702 121.223 -0.067 0.000 2.426 230 L HA 0.112 4.452 4.340 -0.000 0.000 0.271 230 L C 1.200 178.046 176.870 -0.040 0.000 1.169 230 L CA -0.203 54.601 54.840 -0.061 0.000 0.836 230 L CB 0.542 42.544 42.059 -0.094 0.000 1.112 230 L HN 0.081 nan 8.230 nan 0.000 0.465 231 S N 1.346 117.033 115.700 -0.022 0.000 2.624 231 S HA 0.154 4.623 4.470 -0.000 0.000 0.263 231 S C 0.846 175.451 174.600 0.008 0.000 1.287 231 S CA -0.765 57.433 58.200 -0.004 0.000 0.990 231 S CB 0.947 64.149 63.200 0.002 0.000 0.950 231 S HN 0.587 nan 8.310 nan 0.000 0.561 232 N N 1.126 119.846 118.700 0.033 0.000 2.166 232 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 232 N C 1.587 177.141 175.510 0.073 0.000 1.019 232 N CA 1.541 54.635 53.050 0.074 0.000 0.856 232 N CB -0.601 37.951 38.487 0.109 0.000 0.993 232 N HN 0.901 nan 8.380 nan 0.000 0.426 233 E N 0.878 121.107 120.200 0.049 0.000 2.110 233 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 233 E C 1.202 177.820 176.600 0.030 0.000 0.988 233 E CA 0.989 57.413 56.400 0.040 0.000 0.804 233 E CB 0.113 29.829 29.700 0.026 0.000 0.745 233 E HN 0.443 nan 8.360 nan 0.000 0.458 234 E N -0.361 119.849 120.200 0.017 0.000 2.158 234 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 234 E C 2.119 178.724 176.600 0.008 0.000 0.982 234 E CA 0.708 57.114 56.400 0.009 0.000 0.823 234 E CB 0.324 30.021 29.700 -0.005 0.000 0.766 234 E HN 0.128 nan 8.360 nan 0.000 0.468 235 V N 1.913 121.824 119.914 -0.004 0.000 2.307 235 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 235 V C 1.593 177.698 176.094 0.019 0.000 1.045 235 V CA 1.949 64.228 62.300 -0.034 0.000 1.024 235 V CB -0.351 31.438 31.823 -0.057 0.000 0.651 235 V HN 0.177 nan 8.190 nan 0.000 0.449 236 D N -0.511 119.935 120.400 0.076 0.000 2.144 236 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 236 D C 2.305 178.615 176.300 0.017 0.000 0.984 236 D CA 0.840 54.896 54.000 0.093 0.000 0.834 236 D CB -0.171 40.687 40.800 0.096 0.000 0.955 236 D HN 0.313 nan 8.370 nan 0.000 0.465 237 E N -0.314 119.891 120.200 0.007 0.000 2.077 237 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 237 E C 2.001 178.556 176.600 -0.075 0.000 0.989 237 E CA 0.518 56.904 56.400 -0.024 0.000 0.800 237 E CB -0.320 29.375 29.700 -0.008 0.000 0.746 237 E HN 0.436 nan 8.360 nan 0.000 0.452 238 Y N 0.941 121.118 120.300 -0.206 0.000 2.145 238 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 238 Y C 2.212 177.777 175.900 -0.559 0.000 1.145 238 Y CA 1.889 59.793 58.100 -0.328 0.000 1.148 238 Y CB -0.419 37.838 38.460 -0.339 0.000 0.981 238 Y HN 0.027 nan 8.280 nan 0.000 0.507 239 A N 0.466 123.041 122.820 -0.409 0.000 1.908 239 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 239 A C 2.403 179.839 177.584 -0.246 0.000 1.181 239 A CA 2.074 53.743 52.037 -0.613 0.000 0.627 239 A CB -1.533 17.387 19.000 -0.133 0.000 0.818 239 A HN 0.612 nan 8.150 nan 0.000 0.445 240 A N -0.896 121.841 122.820 -0.139 0.000 1.873 240 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 240 A C 2.211 179.732 177.584 -0.105 0.000 1.186 240 A CA 1.895 53.889 52.037 -0.071 0.000 0.616 240 A CB -0.730 18.242 19.000 -0.046 0.000 0.823 240 A HN 0.408 nan 8.150 nan 0.000 0.442 241 V N -0.467 119.335 119.914 -0.186 0.000 2.599 241 V HA -0.113 4.007 4.120 -0.000 0.000 0.245 241 V C 2.540 178.485 176.094 -0.247 0.000 1.046 241 V CA 1.489 63.677 62.300 -0.185 0.000 1.065 241 V CB -0.483 31.234 31.823 -0.176 0.000 0.703 241 V HN 0.497 nan 8.190 nan 0.000 0.464 242 Q N -1.292 118.222 119.800 -0.478 0.000 2.163 242 Q HA -0.080 4.260 4.340 -0.000 0.000 0.198 242 Q C 1.809 177.752 176.000 -0.095 0.000 0.954 242 Q CA 1.025 56.533 55.803 -0.490 0.000 0.851 242 Q CB -0.143 27.898 28.738 -1.161 0.000 0.928 242 Q HN 0.730 nan 8.270 nan 0.000 0.459 243 W N 0.438 121.673 121.300 -0.108 0.000 3.278 243 W HA 0.393 5.053 4.660 -0.000 0.000 0.308 243 W C 0.305 176.808 176.519 -0.026 0.000 1.253 243 W CA -0.522 56.804 57.345 -0.033 0.000 1.759 243 W CB 0.154 29.623 29.460 0.015 0.000 1.093 243 W HN -0.158 nan 8.180 nan 0.000 0.648 244 S N -0.495 115.283 115.700 0.130 0.000 2.592 244 S HA 0.340 4.810 4.470 -0.000 0.000 0.275 244 S C -2.138 172.478 174.600 0.027 0.000 1.169 244 S CA -0.870 57.376 58.200 0.076 0.000 0.958 244 S CB 1.761 65.007 63.200 0.076 0.000 1.095 244 S HN -0.311 nan 8.310 nan 0.000 0.471 245 P HA 0.042 nan 4.420 nan 0.000 0.220 245 P C 1.167 178.468 177.300 0.001 0.000 1.148 245 P CA 0.758 63.861 63.100 0.006 0.000 0.803 245 P CB 0.094 31.800 31.700 0.009 0.000 0.782 246 L N -1.361 119.866 121.223 0.006 0.000 2.465 246 L HA 0.014 4.354 4.340 -0.000 0.000 0.224 246 L C 0.474 177.343 176.870 -0.002 0.000 1.145 246 L CA 0.411 55.252 54.840 0.002 0.000 0.834 246 L CB -0.733 41.329 42.059 0.005 0.000 0.944 246 L HN -0.027 nan 8.230 nan 0.000 0.451 247 R N 0.796 121.293 120.500 -0.005 0.000 3.261 247 R HA -0.180 4.160 4.340 -0.000 0.000 0.257 247 R C -0.235 176.058 176.300 -0.012 0.000 1.014 247 R CA 0.490 56.580 56.100 -0.016 0.000 0.681 247 R CB -1.912 28.375 30.300 -0.023 0.000 1.155 247 R HN 0.568 nan 8.270 nan 0.000 0.424 248 R N -2.570 117.930 120.500 -0.001 0.000 2.716 248 R HA 0.603 4.943 4.340 -0.000 0.000 0.271 248 R C -0.874 175.436 176.300 0.017 0.000 1.028 248 R CA -1.158 54.943 56.100 0.002 0.000 0.883 248 R CB 1.236 31.535 30.300 -0.000 0.000 1.250 248 R HN -0.056 nan 8.270 nan 0.000 0.465 249 V N 0.845 120.765 119.914 0.009 0.000 2.785 249 V HA 0.496 4.616 4.120 -0.000 0.000 0.300 249 V C 0.952 177.040 176.094 -0.010 0.000 1.062 249 V CA 0.052 62.360 62.300 0.014 0.000 1.029 249 V CB 1.422 33.231 31.823 -0.024 0.000 1.024 249 V HN 0.877 nan 8.190 nan 0.000 0.477 250 G N 2.758 111.553 108.800 -0.009 0.000 2.432 250 G HA2 0.563 4.523 3.960 -0.000 0.000 0.257 250 G HA3 0.563 4.523 3.960 -0.000 0.000 0.257 250 G C -0.882 173.969 174.900 -0.082 0.000 1.238 250 G CA -0.369 44.715 45.100 -0.028 0.000 0.838 250 G HN 0.545 nan 8.290 nan 0.000 0.547 251 L N 2.283 123.474 121.223 -0.054 0.000 2.354 251 L HA 0.340 4.680 4.340 -0.000 0.000 0.264 251 L C -1.688 175.163 176.870 -0.032 0.000 1.008 251 L CA -2.128 52.678 54.840 -0.057 0.000 0.819 251 L CB 2.925 44.961 42.059 -0.039 0.000 1.339 251 L HN 0.302 nan 8.230 nan 0.000 0.420 252 P HA -0.202 nan 4.420 nan 0.000 0.217 252 P C 1.510 178.812 177.300 0.003 0.000 1.148 252 P CA 1.092 64.189 63.100 -0.004 0.000 0.834 252 P CB 0.293 31.996 31.700 0.004 0.000 0.783 253 I N -0.245 120.326 120.570 0.001 0.000 2.394 253 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 253 I C 1.391 177.512 176.117 0.007 0.000 1.136 253 I CA 1.679 62.982 61.300 0.005 0.000 1.425 253 I CB -0.766 37.236 38.000 0.003 0.000 1.079 253 I HN -0.137 nan 8.210 nan 0.000 0.425 254 D N 0.353 120.754 120.400 0.001 0.000 2.178 254 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 254 D C 2.128 178.435 176.300 0.010 0.000 0.980 254 D CA 1.237 55.238 54.000 0.002 0.000 0.842 254 D CB 0.095 40.893 40.800 -0.003 0.000 0.948 254 D HN 0.322 nan 8.370 nan 0.000 0.472 255 I N 0.833 121.411 120.570 0.014 0.000 2.494 255 I HA -0.016 4.154 4.170 -0.000 0.000 0.250 255 I C 2.564 178.701 176.117 0.033 0.000 1.112 255 I CA 0.308 61.621 61.300 0.023 0.000 1.438 255 I CB -1.411 36.601 38.000 0.020 0.000 1.111 255 I HN -0.164 nan 8.210 nan 0.000 0.431 256 A N 1.405 124.242 122.820 0.028 0.000 1.917 256 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 256 A C 2.480 180.089 177.584 0.042 0.000 1.182 256 A CA 1.756 53.812 52.037 0.032 0.000 0.633 256 A CB -0.674 18.340 19.000 0.024 0.000 0.819 256 A HN 0.333 nan 8.150 nan 0.000 0.448 257 R N -0.874 119.650 120.500 0.040 0.000 2.096 257 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 257 R C 1.940 178.293 176.300 0.089 0.000 1.127 257 R CA 1.476 57.607 56.100 0.051 0.000 0.968 257 R CB -0.430 29.887 30.300 0.029 0.000 0.861 257 R HN 0.423 nan 8.270 nan 0.000 0.440 258 V N 0.087 120.054 119.914 0.089 0.000 2.548 258 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 258 V C 2.196 178.408 176.094 0.196 0.000 1.055 258 V CA 1.161 63.553 62.300 0.154 0.000 1.065 258 V CB -0.123 31.763 31.823 0.104 0.000 0.681 258 V HN 0.108 nan 8.190 nan 0.000 0.462 259 V N -0.841 119.140 119.914 0.111 0.000 2.343 259 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 259 V C 2.533 178.666 176.094 0.064 0.000 1.051 259 V CA 2.248 64.593 62.300 0.075 0.000 1.036 259 V CB -0.650 31.202 31.823 0.048 0.000 0.654 259 V HN 0.639 nan 8.190 nan 0.000 0.451 260 C N -0.214 119.134 119.300 0.079 0.000 2.425 260 C HA -0.148 4.312 4.460 -0.000 0.000 0.277 260 C C 2.589 177.632 174.990 0.088 0.000 1.280 260 C CA 1.100 60.157 59.018 0.065 0.000 1.744 260 C CB -1.221 26.558 27.740 0.064 0.000 1.989 260 C HN 0.717 nan 8.230 nan 0.000 0.491 261 F N 1.661 121.617 119.950 0.010 0.000 2.075 261 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 261 F C 2.016 177.827 175.800 0.018 0.000 1.113 261 F CA 1.600 59.608 58.000 0.014 0.000 1.218 261 F CB -0.772 38.236 39.000 0.014 0.000 0.984 261 F HN 0.100 nan 8.300 nan 0.000 0.472 262 L N 0.448 121.436 121.223 -0.391 0.000 2.083 262 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 262 L C 2.768 179.472 176.870 -0.276 0.000 1.083 262 L CA 1.187 55.739 54.840 -0.480 0.000 0.752 262 L CB -1.155 40.810 42.059 -0.157 0.000 0.899 262 L HN 0.350 nan 8.230 nan 0.000 0.433 263 A N -0.543 122.191 122.820 -0.143 0.000 2.119 263 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 263 A C 1.512 179.046 177.584 -0.084 0.000 1.153 263 A CA 0.877 52.865 52.037 -0.083 0.000 0.692 263 A CB -0.368 18.612 19.000 -0.034 0.000 0.799 263 A HN 0.481 nan 8.150 nan 0.000 0.458 264 S N -1.072 114.562 115.700 -0.110 0.000 2.707 264 S HA 0.230 4.700 4.470 -0.000 0.000 0.276 264 S C 0.704 175.249 174.600 -0.091 0.000 1.179 264 S CA 0.090 58.247 58.200 -0.072 0.000 0.992 264 S CB 0.630 63.816 63.200 -0.024 0.000 1.030 264 S HN 0.314 nan 8.310 nan 0.000 0.554 265 N N 0.537 119.212 118.700 -0.041 0.000 2.364 265 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 265 N C 0.876 176.373 175.510 -0.023 0.000 1.022 265 N CA 1.403 54.438 53.050 -0.026 0.000 0.883 265 N CB -0.451 38.033 38.487 -0.005 0.000 0.965 265 N HN 0.612 nan 8.380 nan 0.000 0.438 266 D N -0.863 119.527 120.400 -0.016 0.000 2.182 266 D HA -0.065 4.575 4.640 -0.000 0.000 0.201 266 D C 1.421 177.675 176.300 -0.077 0.000 0.986 266 D CA 1.185 55.218 54.000 0.054 0.000 0.847 266 D CB -0.605 40.327 40.800 0.220 0.000 0.942 266 D HN 0.441 nan 8.370 nan 0.000 0.467 267 G N -0.344 108.231 108.800 -0.374 0.000 3.181 267 G HA2 0.142 4.102 3.960 -0.000 0.000 0.219 267 G HA3 0.142 4.102 3.960 -0.000 0.000 0.219 267 G C 1.502 176.310 174.900 -0.153 0.000 1.182 267 G CA 0.395 45.185 45.100 -0.517 0.000 0.791 267 G HN 0.309 nan 8.290 nan 0.000 0.537 268 G N 0.142 108.927 108.800 -0.026 0.000 2.442 268 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 268 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 268 G C 1.314 176.363 174.900 0.249 0.000 1.141 268 G CA 0.341 45.492 45.100 0.084 0.000 0.763 268 G HN 0.516 nan 8.290 nan 0.000 0.554 269 W N 0.606 121.892 121.300 -0.023 0.000 3.278 269 W HA 0.368 5.028 4.660 -0.000 0.000 0.308 269 W C -0.512 176.008 176.519 0.002 0.000 1.253 269 W CA -0.357 56.987 57.345 -0.002 0.000 1.759 269 W CB 0.692 30.161 29.460 0.015 0.000 1.093 269 W HN -0.198 nan 8.180 nan 0.000 0.648 270 V N 2.205 122.155 119.914 0.061 0.000 2.320 270 V HA 0.235 4.355 4.120 -0.000 0.000 0.265 270 V C 0.179 176.229 176.094 -0.073 0.000 1.048 270 V CA 0.432 62.721 62.300 -0.018 0.000 0.865 270 V CB 0.868 32.713 31.823 0.036 0.000 1.043 270 V HN -0.129 nan 8.190 nan 0.000 0.474 271 T N 2.959 117.436 114.554 -0.128 0.000 2.956 271 T HA 0.601 4.951 4.350 -0.000 0.000 0.312 271 T C 0.516 175.149 174.700 -0.112 0.000 1.151 271 T CA 0.548 62.580 62.100 -0.112 0.000 1.024 271 T CB 1.453 70.247 68.868 -0.124 0.000 1.140 271 T HN 1.365 nan 8.240 nan 0.000 0.473 272 G N 3.146 111.901 108.800 -0.075 0.000 2.176 272 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.252 272 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.252 272 G C -0.152 174.717 174.900 -0.051 0.000 1.024 272 G CA 0.151 45.213 45.100 -0.063 0.000 0.755 272 G HN 0.661 nan 8.290 nan 0.000 0.507 273 K N -0.604 119.773 120.400 -0.039 0.000 2.281 273 K HA 0.756 5.075 4.320 -0.000 0.000 0.242 273 K C -0.159 176.435 176.600 -0.010 0.000 0.971 273 K CA -0.910 55.363 56.287 -0.023 0.000 0.834 273 K CB 2.494 34.987 32.500 -0.012 0.000 1.181 273 K HN 0.166 nan 8.250 nan 0.000 0.435 274 V N 3.076 122.985 119.914 -0.009 0.000 2.357 274 V HA 0.344 4.464 4.120 -0.000 0.000 0.284 274 V C -0.249 175.848 176.094 0.005 0.000 1.018 274 V CA -0.850 61.446 62.300 -0.008 0.000 0.841 274 V CB 1.286 33.096 31.823 -0.021 0.000 0.991 274 V HN 0.490 nan 8.190 nan 0.000 0.437 275 I N 4.594 125.175 120.570 0.017 0.000 2.330 275 I HA 0.413 4.583 4.170 -0.000 0.000 0.286 275 I C 0.920 177.046 176.117 0.014 0.000 1.025 275 I CA -0.011 61.306 61.300 0.029 0.000 1.197 275 I CB 1.160 39.200 38.000 0.066 0.000 1.358 275 I HN 0.675 nan 8.210 nan 0.000 0.467 276 G N 7.127 115.929 108.800 0.004 0.000 2.370 276 G HA2 0.608 4.568 3.960 -0.000 0.000 0.272 276 G HA3 0.608 4.568 3.960 -0.000 0.000 0.272 276 G C -0.253 174.646 174.900 -0.001 0.000 1.208 276 G CA -0.275 44.823 45.100 -0.004 0.000 0.856 276 G HN 0.575 nan 8.290 nan 0.000 0.500 277 I N 2.045 122.614 120.570 -0.002 0.000 2.698 277 I HA 0.242 4.412 4.170 -0.000 0.000 0.276 277 I C -0.747 175.369 176.117 -0.002 0.000 1.166 277 I CA -0.556 60.745 61.300 0.000 0.000 1.101 277 I CB 1.637 39.642 38.000 0.008 0.000 1.305 277 I HN 0.573 nan 8.210 nan 0.000 0.526 278 D N 1.866 122.266 120.400 -0.000 0.000 2.562 278 D HA 0.195 4.835 4.640 -0.000 0.000 0.246 278 D C 1.161 177.477 176.300 0.027 0.000 1.347 278 D CA 0.037 54.040 54.000 0.005 0.000 0.800 278 D CB 0.728 41.518 40.800 -0.016 0.000 1.111 278 D HN 0.489 nan 8.370 nan 0.000 0.508 279 G N 0.285 109.097 108.800 0.020 0.000 2.179 279 G HA2 0.026 3.986 3.960 -0.000 0.000 0.257 279 G HA3 0.026 3.986 3.960 -0.000 0.000 0.257 279 G C 1.141 176.058 174.900 0.029 0.000 1.010 279 G CA 0.346 45.461 45.100 0.026 0.000 0.736 279 G HN 1.439 nan 8.290 nan 0.000 0.513 280 G N -1.775 107.038 108.800 0.022 0.000 2.171 280 G HA2 0.243 4.203 3.960 -0.000 0.000 0.238 280 G HA3 0.243 4.203 3.960 -0.000 0.000 0.238 280 G C 0.700 175.622 174.900 0.037 0.000 1.039 280 G CA 0.937 46.050 45.100 0.022 0.000 0.759 280 G HN 2.270 nan 8.290 nan 0.000 0.501 281 A N -1.092 121.752 122.820 0.040 0.000 2.366 281 A HA 0.618 4.938 4.320 -0.000 0.000 0.249 281 A C 0.836 178.439 177.584 0.031 0.000 1.084 281 A CA 0.506 52.577 52.037 0.056 0.000 0.794 281 A CB 1.001 20.015 19.000 0.023 0.000 1.034 281 A HN 1.833 nan 8.150 nan 0.000 0.491 282 C N 3.914 123.246 119.300 0.053 0.000 2.407 282 C HA 0.761 5.221 4.460 -0.000 0.000 0.328 282 C C -0.298 174.717 174.990 0.043 0.000 1.137 282 C CA -0.567 58.477 59.018 0.044 0.000 1.390 282 C CB -1.288 26.489 27.740 0.061 0.000 1.989 282 C HN 0.812 nan 8.230 nan 0.000 0.432 283 M N 0.000 119.599 119.600 -0.002 0.000 2.572 283 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 283 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 283 M CB 0.000 32.510 32.600 -0.150 0.000 1.302 283 M HN 0.000 nan 8.290 nan 0.000 0.411