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 3mhr_1_A DATA FIRST_RESID -4 DATA SEQUENCE GAMGSMERAS LIQKAKLAEQ AERYEDMAAF MKGAVEKGEE LSXEERNLLS DATA SEQUENCE VAYKNVVGGQ RAAWRVLSSI EQKSNEEGSE EKGPEVREYR EKVETELQGV DATA SEQUENCE CDTVLGLLDS HLIKEAGDAE SRVFYLKMKG DYYRYLAEVA TGDDKKRIID DATA SEQUENCE SARSAYQEAM DISKKEMPPT NPIRLGLALN FSVFHYEIAN SPEEAISLAK DATA SEQUENCE TTFDEAMADL HTLSEDSYKD STLIMQLLRD NLTLWT 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 -4 G C 0.000 174.913 174.900 0.022 0.000 0.946 -4 G CA 0.000 45.111 45.100 0.018 0.000 0.502 -3 A N 1.617 124.450 122.820 0.020 0.000 2.024 -3 A HA 0.029 4.352 4.320 0.004 0.000 0.220 -3 A C 2.048 179.656 177.584 0.041 0.000 1.164 -3 A CA 1.752 53.803 52.037 0.024 0.000 0.643 -3 A CB -0.274 18.733 19.000 0.013 0.000 0.806 -3 A HN 0.557 nan 8.150 nan 0.000 0.451 -2 M N -0.385 119.246 119.600 0.052 0.000 2.561 -2 M HA 0.085 4.568 4.480 0.004 0.000 0.238 -2 M C 1.934 178.269 176.300 0.057 0.000 1.131 -2 M CA 0.569 55.915 55.300 0.077 0.000 1.046 -2 M CB -1.373 31.293 32.600 0.110 0.000 1.532 -2 M HN 0.423 nan 8.290 nan 0.000 0.497 -1 G N 0.100 108.924 108.800 0.041 0.000 2.448 -1 G HA2 -0.143 3.819 3.960 0.004 0.000 0.219 -1 G HA3 -0.143 3.819 3.960 0.004 0.000 0.219 -1 G C 1.577 176.495 174.900 0.029 0.000 1.127 -1 G CA 0.761 45.880 45.100 0.032 0.000 0.766 -1 G HN 0.473 nan 8.290 nan 0.000 0.552 0 S N -0.399 115.319 115.700 0.030 0.000 2.527 0 S HA 0.270 4.743 4.470 0.004 0.000 0.222 0 S C 0.872 175.486 174.600 0.023 0.000 0.985 0 S CA -0.136 58.078 58.200 0.024 0.000 0.921 0 S CB 0.022 63.236 63.200 0.023 0.000 0.772 0 S HN 0.378 nan 8.310 nan 0.000 0.529 1 M N 2.230 121.848 119.600 0.030 0.000 2.264 1 M HA 0.197 4.680 4.480 0.004 0.000 0.352 1 M C -0.433 175.874 176.300 0.011 0.000 1.173 1 M CA -0.508 54.805 55.300 0.021 0.000 1.075 1 M CB 0.793 33.414 32.600 0.035 0.000 1.621 1 M HN -0.030 nan 8.290 nan 0.000 0.457 2 E N 2.971 123.170 120.200 -0.003 0.000 2.442 2 E HA -0.096 4.257 4.350 0.004 0.000 0.262 2 E C 0.592 177.187 176.600 -0.008 0.000 1.004 2 E CA 0.298 56.694 56.400 -0.007 0.000 0.928 2 E CB 0.556 30.247 29.700 -0.016 0.000 0.937 2 E HN 0.693 nan 8.360 nan 0.000 0.446 3 R N 2.523 123.022 120.500 -0.000 0.000 2.096 3 R HA -0.253 4.090 4.340 0.004 0.000 0.240 3 R C 1.915 178.207 176.300 -0.013 0.000 1.139 3 R CA 2.034 58.135 56.100 0.003 0.000 0.952 3 R CB -0.211 30.094 30.300 0.009 0.000 0.854 3 R HN 0.580 nan 8.270 nan 0.000 0.436 4 A N -0.197 122.611 122.820 -0.020 0.000 1.969 4 A HA -0.104 4.218 4.320 0.004 0.000 0.218 4 A C 2.171 179.722 177.584 -0.056 0.000 1.169 4 A CA 1.780 53.799 52.037 -0.031 0.000 0.635 4 A CB -0.359 18.625 19.000 -0.026 0.000 0.810 4 A HN 0.438 nan 8.150 nan 0.000 0.445 5 S N -0.038 115.623 115.700 -0.066 0.000 2.383 5 S HA -0.077 4.395 4.470 0.004 0.000 0.227 5 S C 1.786 176.276 174.600 -0.183 0.000 1.026 5 S CA 1.351 59.485 58.200 -0.109 0.000 0.981 5 S CB -0.428 62.718 63.200 -0.090 0.000 0.818 5 S HN 0.518 nan 8.310 nan 0.000 0.472 6 L N 0.878 122.021 121.223 -0.134 0.000 2.046 6 L HA -0.094 4.249 4.340 0.004 0.000 0.208 6 L C 2.163 178.946 176.870 -0.145 0.000 1.077 6 L CA 1.187 55.934 54.840 -0.155 0.000 0.747 6 L CB -0.556 41.508 42.059 0.009 0.000 0.896 6 L HN 0.292 nan 8.230 nan 0.000 0.432 7 I N -0.868 119.658 120.570 -0.073 0.000 2.252 7 I HA -0.283 3.890 4.170 0.004 0.000 0.245 7 I C 2.600 178.669 176.117 -0.080 0.000 1.102 7 I CA 1.138 62.411 61.300 -0.043 0.000 1.385 7 I CB -0.275 37.716 38.000 -0.016 0.000 1.064 7 I HN 0.294 nan 8.210 nan 0.000 0.414 8 Q N 0.826 120.559 119.800 -0.111 0.000 2.061 8 Q HA -0.236 4.106 4.340 0.004 0.000 0.204 8 Q C 2.190 178.087 176.000 -0.173 0.000 0.984 8 Q CA 1.623 57.356 55.803 -0.117 0.000 0.846 8 Q CB -0.071 28.600 28.738 -0.111 0.000 0.902 8 Q HN 0.447 nan 8.270 nan 0.000 0.421 9 K N -0.024 120.179 120.400 -0.328 0.000 2.155 9 K HA -0.044 4.278 4.320 0.004 0.000 0.203 9 K C 2.062 178.481 176.600 -0.302 0.000 1.052 9 K CA 0.841 56.818 56.287 -0.517 0.000 0.948 9 K CB -0.075 31.703 32.500 -1.205 0.000 0.728 9 K HN 0.137 nan 8.250 nan 0.000 0.448 10 A N 2.115 124.848 122.820 -0.145 0.000 1.908 10 A HA -0.221 4.102 4.320 0.004 0.000 0.218 10 A C 1.869 179.487 177.584 0.058 0.000 1.181 10 A CA 1.592 53.698 52.037 0.116 0.000 0.627 10 A CB -0.283 18.791 19.000 0.123 0.000 0.818 10 A HN 0.197 nan 8.150 nan 0.000 0.445 11 K N -0.398 120.002 120.400 0.000 0.000 2.097 11 K HA -0.006 4.317 4.320 0.004 0.000 0.205 11 K C 1.839 178.433 176.600 -0.010 0.000 1.050 11 K CA 1.289 57.577 56.287 0.001 0.000 0.938 11 K CB -0.370 32.123 32.500 -0.011 0.000 0.718 11 K HN 0.463 nan 8.250 nan 0.000 0.442 12 L N 0.543 121.749 121.223 -0.030 0.000 2.046 12 L HA -0.178 4.165 4.340 0.004 0.000 0.208 12 L C 2.609 179.470 176.870 -0.015 0.000 1.077 12 L CA 1.144 55.968 54.840 -0.027 0.000 0.747 12 L CB -0.603 41.430 42.059 -0.043 0.000 0.896 12 L HN 0.209 nan 8.230 nan 0.000 0.432 13 A N -0.315 122.520 122.820 0.026 0.000 1.933 13 A HA -0.261 4.062 4.320 0.004 0.000 0.218 13 A C 2.271 179.772 177.584 -0.138 0.000 1.175 13 A CA 1.844 53.883 52.037 0.003 0.000 0.628 13 A CB -0.508 18.574 19.000 0.137 0.000 0.814 13 A HN 0.483 nan 8.150 nan 0.000 0.444 14 E N -0.281 119.865 120.200 -0.090 0.000 2.051 14 E HA -0.270 4.082 4.350 0.004 0.000 0.192 14 E C 2.168 178.692 176.600 -0.126 0.000 0.991 14 E CA 1.494 57.821 56.400 -0.121 0.000 0.799 14 E CB -0.183 29.539 29.700 0.038 0.000 0.748 14 E HN 0.765 nan 8.360 nan 0.000 0.449 15 Q N -0.402 119.361 119.800 -0.062 0.000 2.135 15 Q HA -0.129 4.214 4.340 0.004 0.000 0.204 15 Q C 1.948 177.908 176.000 -0.067 0.000 0.981 15 Q CA 1.353 57.131 55.803 -0.042 0.000 0.856 15 Q CB -0.081 28.643 28.738 -0.023 0.000 0.902 15 Q HN 0.300 nan 8.270 nan 0.000 0.425 16 A N 0.517 123.279 122.820 -0.097 0.000 2.238 16 A HA -0.054 4.268 4.320 0.004 0.000 0.208 16 A C 0.134 177.621 177.584 -0.161 0.000 1.177 16 A CA 0.252 52.230 52.037 -0.098 0.000 0.804 16 A CB -0.056 18.902 19.000 -0.070 0.000 0.823 16 A HN 0.410 nan 8.150 nan 0.000 0.482 17 E N -0.653 119.365 120.200 -0.304 0.000 2.476 17 E HA -0.181 4.171 4.350 0.004 0.000 0.251 17 E C -0.611 175.688 176.600 -0.502 0.000 1.130 17 E CA 0.237 56.328 56.400 -0.514 0.000 0.736 17 E CB -0.964 28.665 29.700 -0.119 0.000 1.298 17 E HN 0.502 nan 8.360 nan 0.000 0.400 18 R N 0.588 120.800 120.500 -0.481 0.000 3.436 18 R HA 0.137 4.479 4.340 0.004 0.000 0.247 18 R C 0.198 176.334 176.300 -0.273 0.000 1.434 18 R CA -0.146 55.796 56.100 -0.265 0.000 1.543 18 R CB -0.038 30.180 30.300 -0.135 0.000 1.289 18 R HN 0.248 nan 8.270 nan 0.000 0.664 19 Y N 0.343 120.624 120.300 -0.032 0.000 2.373 19 Y HA -0.117 4.435 4.550 0.003 0.000 0.293 19 Y C 2.373 178.202 175.900 -0.118 0.000 1.129 19 Y CA 0.902 58.968 58.100 -0.056 0.000 1.226 19 Y CB 0.136 38.574 38.460 -0.037 0.000 1.000 19 Y HN 0.438 nan 8.280 nan 0.000 0.549 20 E N 0.471 120.678 120.200 0.011 0.000 2.077 20 E HA -0.217 4.136 4.350 0.004 0.000 0.193 20 E C 1.269 177.760 176.600 -0.181 0.000 0.989 20 E CA 1.537 57.890 56.400 -0.078 0.000 0.800 20 E CB 0.020 29.690 29.700 -0.050 0.000 0.746 20 E HN 0.383 nan 8.360 nan 0.000 0.452 21 D N 0.410 120.684 120.400 -0.209 0.000 2.117 21 D HA -0.195 4.447 4.640 0.004 0.000 0.197 21 D C 1.940 177.981 176.300 -0.431 0.000 0.987 21 D CA 0.993 54.745 54.000 -0.413 0.000 0.829 21 D CB -0.313 40.300 40.800 -0.312 0.000 0.961 21 D HN 0.274 nan 8.370 nan 0.000 0.460 22 M N 0.550 120.072 119.600 -0.130 0.000 2.080 22 M HA -0.210 4.273 4.480 0.004 0.000 0.260 22 M C 2.027 178.293 176.300 -0.057 0.000 1.068 22 M CA 1.774 57.095 55.300 0.034 0.000 1.109 22 M CB 0.049 32.690 32.600 0.068 0.000 1.342 22 M HN 0.019 nan 8.290 nan 0.000 0.405 23 A N 0.043 122.724 122.820 -0.232 0.000 1.902 23 A HA -0.062 4.261 4.320 0.004 0.000 0.217 23 A C 2.271 179.690 177.584 -0.274 0.000 1.181 23 A CA 1.886 53.624 52.037 -0.500 0.000 0.623 23 A CB -1.119 17.304 19.000 -0.962 0.000 0.818 23 A HN 0.655 nan 8.150 nan 0.000 0.443 24 A N -0.956 121.713 122.820 -0.251 0.000 1.902 24 A HA -0.021 4.301 4.320 0.004 0.000 0.217 24 A C 2.039 179.578 177.584 -0.075 0.000 1.181 24 A CA 1.384 53.311 52.037 -0.184 0.000 0.623 24 A CB -0.806 18.011 19.000 -0.306 0.000 0.818 24 A HN 0.538 nan 8.150 nan 0.000 0.443 25 F N -0.916 119.023 119.950 -0.018 0.000 2.134 25 F HA -0.213 4.316 4.527 0.004 0.000 0.299 25 F C 2.647 178.458 175.800 0.017 0.000 1.097 25 F CA 0.916 58.915 58.000 -0.002 0.000 1.264 25 F CB -0.274 38.720 39.000 -0.010 0.000 1.001 25 F HN 0.114 nan 8.300 nan 0.000 0.479 26 M N 0.385 120.105 119.600 0.199 0.000 2.175 26 M HA -0.157 4.326 4.480 0.004 0.000 0.264 26 M C 2.098 178.498 176.300 0.166 0.000 1.063 26 M CA 1.407 56.806 55.300 0.165 0.000 1.119 26 M CB -1.122 31.573 32.600 0.158 0.000 1.377 26 M HN 0.096 nan 8.290 nan 0.000 0.415 27 K N 0.165 120.671 120.400 0.176 0.000 2.032 27 K HA -0.138 4.184 4.320 0.004 0.000 0.209 27 K C 2.002 178.662 176.600 0.101 0.000 1.048 27 K CA 1.783 58.163 56.287 0.156 0.000 0.927 27 K CB -0.448 32.155 32.500 0.171 0.000 0.712 27 K HN 0.354 nan 8.250 nan 0.000 0.441 28 G N 0.308 109.172 108.800 0.107 0.000 2.440 28 G HA2 -0.285 3.677 3.960 0.004 0.000 0.218 28 G HA3 -0.285 3.677 3.960 0.004 0.000 0.218 28 G C 1.574 176.524 174.900 0.083 0.000 1.154 28 G CA 1.011 46.169 45.100 0.095 0.000 0.767 28 G HN 0.471 nan 8.290 nan 0.000 0.552 29 A N 0.092 122.970 122.820 0.095 0.000 1.877 29 A HA 0.074 4.397 4.320 0.004 0.000 0.216 29 A C 2.611 180.233 177.584 0.062 0.000 1.186 29 A CA 1.830 53.910 52.037 0.073 0.000 0.620 29 A CB -0.684 18.361 19.000 0.076 0.000 0.822 29 A HN 0.265 nan 8.150 nan 0.000 0.443 30 V N 0.333 120.289 119.914 0.069 0.000 2.332 30 V HA -0.266 3.857 4.120 0.004 0.000 0.248 30 V C 2.191 178.304 176.094 0.032 0.000 1.055 30 V CA 2.254 64.581 62.300 0.046 0.000 1.038 30 V CB -0.859 30.985 31.823 0.035 0.000 0.651 30 V HN 0.651 nan 8.190 nan 0.000 0.450 31 E N -0.394 119.826 120.200 0.034 0.000 2.478 31 E HA -0.126 4.227 4.350 0.004 0.000 0.198 31 E C 1.928 178.548 176.600 0.034 0.000 1.046 31 E CA 0.151 56.568 56.400 0.028 0.000 0.870 31 E CB -0.006 29.710 29.700 0.025 0.000 0.818 31 E HN 0.444 nan 8.360 nan 0.000 0.527 32 K N -0.500 119.921 120.400 0.036 0.000 2.283 32 K HA -0.060 4.262 4.320 0.004 0.000 0.202 32 K C 1.572 178.190 176.600 0.030 0.000 1.048 32 K CA 1.018 57.323 56.287 0.031 0.000 0.948 32 K CB 0.037 32.555 32.500 0.029 0.000 0.742 32 K HN 0.332 nan 8.250 nan 0.000 0.458 33 G N 0.909 109.731 108.800 0.036 0.000 2.213 33 G HA2 -0.196 3.767 3.960 0.004 0.000 0.236 33 G HA3 -0.196 3.767 3.960 0.004 0.000 0.236 33 G C -0.079 174.841 174.900 0.033 0.000 0.991 33 G CA -0.144 44.980 45.100 0.040 0.000 0.629 33 G HN 0.252 nan 8.290 nan 0.000 0.517 34 E N 1.368 121.585 120.200 0.030 0.000 2.349 34 E HA 0.359 4.712 4.350 0.004 0.000 0.265 34 E C 0.602 177.226 176.600 0.040 0.000 1.064 34 E CA -0.363 56.054 56.400 0.029 0.000 0.886 34 E CB 0.740 30.455 29.700 0.024 0.000 1.036 34 E HN 0.619 nan 8.360 nan 0.000 0.413 35 E N 0.728 120.954 120.200 0.045 0.000 2.418 35 E HA 0.063 4.416 4.350 0.004 0.000 0.261 35 E C -0.437 176.204 176.600 0.069 0.000 1.070 35 E CA -0.269 56.172 56.400 0.069 0.000 0.931 35 E CB 0.483 30.225 29.700 0.070 0.000 0.954 35 E HN 0.074 nan 8.360 nan 0.000 0.439 36 L N 1.762 123.047 121.223 0.104 0.000 2.325 36 L HA 0.135 4.478 4.340 0.004 0.000 0.279 36 L C 0.564 177.447 176.870 0.021 0.000 1.054 36 L CA 0.115 54.999 54.840 0.073 0.000 0.804 36 L CB 1.438 43.567 42.059 0.116 0.000 1.200 36 L HN 0.589 nan 8.230 nan 0.000 0.436 40 E N 1.227 121.397 120.200 -0.050 0.000 2.072 40 E HA -0.081 4.272 4.350 0.004 0.000 0.191 40 E C 1.990 178.571 176.600 -0.032 0.000 0.985 40 E CA 1.143 57.533 56.400 -0.016 0.000 0.801 40 E CB 0.050 29.752 29.700 0.004 0.000 0.750 40 E HN 0.147 nan 8.360 nan 0.000 0.452 41 R N 0.726 121.131 120.500 -0.158 0.000 2.091 41 R HA -0.114 4.228 4.340 0.004 0.000 0.238 41 R C 2.073 178.227 176.300 -0.245 0.000 1.136 41 R CA 1.276 57.158 56.100 -0.363 0.000 0.959 41 R CB -0.289 29.392 30.300 -1.031 0.000 0.856 41 R HN 0.165 nan 8.270 nan 0.000 0.437 42 N N 0.873 119.457 118.700 -0.193 0.000 2.120 42 N HA -0.128 4.615 4.740 0.004 0.000 0.188 42 N C 1.919 177.487 175.510 0.097 0.000 1.024 42 N CA 1.103 54.153 53.050 -0.001 0.000 0.852 42 N CB -0.197 38.283 38.487 -0.011 0.000 1.003 42 N HN 0.198 nan 8.380 nan 0.000 0.424 43 L N 0.312 121.579 121.223 0.074 0.000 2.046 43 L HA -0.150 4.193 4.340 0.004 0.000 0.208 43 L C 2.317 179.285 176.870 0.163 0.000 1.077 43 L CA 0.588 55.495 54.840 0.111 0.000 0.747 43 L CB -0.463 41.646 42.059 0.084 0.000 0.896 43 L HN 0.127 nan 8.230 nan 0.000 0.432 44 L N -0.682 120.657 121.223 0.193 0.000 2.012 44 L HA -0.252 4.090 4.340 0.004 0.000 0.210 44 L C 2.742 179.829 176.870 0.362 0.000 1.073 44 L CA 2.119 57.130 54.840 0.286 0.000 0.748 44 L CB -0.632 41.618 42.059 0.318 0.000 0.891 44 L HN 0.184 nan 8.230 nan 0.000 0.431 45 S N -1.478 114.461 115.700 0.398 0.000 2.356 45 S HA -0.158 4.314 4.470 0.004 0.000 0.223 45 S C 1.978 176.753 174.600 0.292 0.000 1.032 45 S CA 1.481 59.924 58.200 0.405 0.000 1.005 45 S CB -0.438 63.062 63.200 0.501 0.000 0.867 45 S HN 0.317 nan 8.310 nan 0.000 0.449 46 V N 2.181 122.228 119.914 0.221 0.000 2.332 46 V HA -0.183 3.940 4.120 0.004 0.000 0.248 46 V C 2.801 178.966 176.094 0.118 0.000 1.055 46 V CA 1.865 64.254 62.300 0.148 0.000 1.038 46 V CB -1.362 30.552 31.823 0.153 0.000 0.651 46 V HN 0.614 nan 8.190 nan 0.000 0.450 47 A N -1.025 121.885 122.820 0.150 0.000 1.845 47 A HA -0.230 4.093 4.320 0.004 0.000 0.215 47 A C 2.070 179.641 177.584 -0.022 0.000 1.195 47 A CA 2.040 54.122 52.037 0.075 0.000 0.616 47 A CB -0.827 18.148 19.000 -0.043 0.000 0.832 47 A HN 0.549 nan 8.150 nan 0.000 0.443 48 Y N -0.137 120.239 120.300 0.126 0.000 2.314 48 Y HA -0.101 4.451 4.550 0.004 0.000 0.293 48 Y C 2.386 178.398 175.900 0.187 0.000 1.129 48 Y CA 1.700 59.879 58.100 0.130 0.000 1.201 48 Y CB -0.152 38.341 38.460 0.055 0.000 0.999 48 Y HN 0.374 nan 8.280 nan 0.000 0.541 49 K N 0.313 120.898 120.400 0.308 0.000 2.097 49 K HA -0.172 4.150 4.320 0.004 0.000 0.206 49 K C 1.730 178.320 176.600 -0.018 0.000 1.049 49 K CA 1.556 57.947 56.287 0.174 0.000 0.933 49 K CB -0.113 32.472 32.500 0.143 0.000 0.717 49 K HN 0.279 nan 8.250 nan 0.000 0.442 50 N N 0.198 118.821 118.700 -0.128 0.000 2.171 50 N HA -0.124 4.619 4.740 0.004 0.000 0.184 50 N C 1.825 177.254 175.510 -0.135 0.000 1.021 50 N CA 1.293 54.157 53.050 -0.310 0.000 0.854 50 N CB 0.009 37.933 38.487 -0.938 0.000 0.994 50 N HN 0.019 nan 8.380 nan 0.000 0.426 51 V N 1.349 121.246 119.914 -0.028 0.000 2.261 51 V HA -0.170 3.952 4.120 0.004 0.000 0.246 51 V C 2.450 178.565 176.094 0.035 0.000 1.047 51 V CA 1.327 63.646 62.300 0.032 0.000 1.015 51 V CB -0.492 31.361 31.823 0.049 0.000 0.642 51 V HN 0.058 nan 8.190 nan 0.000 0.446 52 V N 0.848 120.802 119.914 0.066 0.000 2.626 52 V HA -0.095 4.028 4.120 0.004 0.000 0.252 52 V C 2.556 178.572 176.094 -0.130 0.000 1.067 52 V CA 1.754 64.048 62.300 -0.010 0.000 1.081 52 V CB -1.287 30.542 31.823 0.010 0.000 0.686 52 V HN 0.614 nan 8.190 nan 0.000 0.468 53 G N 0.483 109.198 108.800 -0.142 0.000 2.408 53 G HA2 -0.124 3.838 3.960 0.004 0.000 0.217 53 G HA3 -0.124 3.838 3.960 0.004 0.000 0.217 53 G C 1.613 176.463 174.900 -0.083 0.000 1.150 53 G CA 0.856 45.863 45.100 -0.155 0.000 0.776 53 G HN 0.562 nan 8.290 nan 0.000 0.542 54 G N 0.230 109.002 108.800 -0.047 0.000 2.422 54 G HA2 -0.153 3.810 3.960 0.004 0.000 0.218 54 G HA3 -0.153 3.810 3.960 0.004 0.000 0.218 54 G C 1.791 176.696 174.900 0.008 0.000 1.146 54 G CA 1.002 46.098 45.100 -0.007 0.000 0.769 54 G HN 0.511 nan 8.290 nan 0.000 0.547 55 Q N -0.171 119.630 119.800 0.002 0.000 2.079 55 Q HA 0.000 4.343 4.340 0.004 0.000 0.200 55 Q C 2.812 178.837 176.000 0.043 0.000 0.974 55 Q CA 0.857 56.673 55.803 0.023 0.000 0.840 55 Q CB -0.107 28.640 28.738 0.014 0.000 0.898 55 Q HN 0.389 nan 8.270 nan 0.000 0.430 56 R N 0.421 120.908 120.500 -0.022 0.000 2.081 56 R HA -0.104 4.238 4.340 0.004 0.000 0.235 56 R C 2.316 178.671 176.300 0.093 0.000 1.131 56 R CA 1.239 57.336 56.100 -0.005 0.000 0.960 56 R CB -0.409 29.806 30.300 -0.143 0.000 0.856 56 R HN 0.204 nan 8.270 nan 0.000 0.436 57 A N 1.237 124.082 122.820 0.043 0.000 1.902 57 A HA -0.122 4.201 4.320 0.004 0.000 0.217 57 A C 2.373 180.002 177.584 0.076 0.000 1.181 57 A CA 1.721 53.791 52.037 0.054 0.000 0.623 57 A CB -0.708 18.306 19.000 0.024 0.000 0.818 57 A HN 0.403 nan 8.150 nan 0.000 0.443 58 A N -1.641 121.223 122.820 0.074 0.000 1.877 58 A HA -0.160 4.162 4.320 0.004 0.000 0.216 58 A C 2.016 179.634 177.584 0.058 0.000 1.186 58 A CA 1.506 53.576 52.037 0.055 0.000 0.620 58 A CB -0.969 18.055 19.000 0.040 0.000 0.822 58 A HN 0.843 nan 8.150 nan 0.000 0.443 59 W N 0.742 122.002 121.300 -0.066 0.000 2.338 59 W HA -0.210 4.452 4.660 0.003 0.000 0.304 59 W C 2.382 178.877 176.519 -0.040 0.000 1.212 59 W CA 2.103 59.407 57.345 -0.068 0.000 1.264 59 W CB -0.092 29.334 29.460 -0.057 0.000 1.142 59 W HN 0.254 nan 8.180 nan 0.000 0.512 60 R N -0.532 120.117 120.500 0.249 0.000 2.081 60 R HA -0.169 4.173 4.340 0.004 0.000 0.235 60 R C 2.020 178.276 176.300 -0.073 0.000 1.131 60 R CA 1.909 58.072 56.100 0.105 0.000 0.960 60 R CB -1.049 29.356 30.300 0.174 0.000 0.856 60 R HN 0.158 nan 8.270 nan 0.000 0.436 61 V N 1.443 121.331 119.914 -0.043 0.000 2.295 61 V HA -0.231 3.892 4.120 0.004 0.000 0.246 61 V C 2.260 178.285 176.094 -0.115 0.000 1.049 61 V CA 1.712 63.981 62.300 -0.053 0.000 1.024 61 V CB -0.378 31.439 31.823 -0.011 0.000 0.648 61 V HN 0.279 nan 8.190 nan 0.000 0.447 62 L N -0.512 120.604 121.223 -0.178 0.000 2.093 62 L HA -0.123 4.220 4.340 0.004 0.000 0.208 62 L C 2.623 179.298 176.870 -0.325 0.000 1.085 62 L CA 1.454 56.162 54.840 -0.220 0.000 0.755 62 L CB -0.656 41.242 42.059 -0.268 0.000 0.904 62 L HN 0.273 nan 8.230 nan 0.000 0.435 63 S N -0.110 115.258 115.700 -0.553 0.000 2.370 63 S HA -0.195 4.278 4.470 0.004 0.000 0.226 63 S C 2.240 176.662 174.600 -0.296 0.000 1.033 63 S CA 1.619 59.469 58.200 -0.583 0.000 1.011 63 S CB -0.261 62.345 63.200 -0.989 0.000 0.852 63 S HN 0.643 nan 8.310 nan 0.000 0.457 64 S N 1.869 117.441 115.700 -0.213 0.000 2.368 64 S HA -0.034 4.438 4.470 0.004 0.000 0.225 64 S C 1.814 176.361 174.600 -0.088 0.000 1.030 64 S CA 1.011 59.145 58.200 -0.112 0.000 0.999 64 S CB -0.770 62.389 63.200 -0.068 0.000 0.844 64 S HN 0.483 nan 8.310 nan 0.000 0.459 65 I N 2.022 122.538 120.570 -0.090 0.000 2.226 65 I HA -0.174 3.998 4.170 0.004 0.000 0.245 65 I C 2.989 179.068 176.117 -0.063 0.000 1.100 65 I CA 1.903 63.167 61.300 -0.061 0.000 1.374 65 I CB -0.411 37.562 38.000 -0.045 0.000 1.057 65 I HN 0.468 nan 8.210 nan 0.000 0.413 66 E N 0.475 120.619 120.200 -0.094 0.000 2.077 66 E HA -0.253 4.099 4.350 0.004 0.000 0.193 66 E C 2.245 178.806 176.600 -0.065 0.000 0.989 66 E CA 1.053 57.404 56.400 -0.082 0.000 0.800 66 E CB 0.143 29.771 29.700 -0.119 0.000 0.746 66 E HN 0.376 nan 8.360 nan 0.000 0.452 67 Q N 0.756 120.511 119.800 -0.075 0.000 2.084 67 Q HA -0.155 4.188 4.340 0.004 0.000 0.202 67 Q C 2.031 178.011 176.000 -0.033 0.000 0.978 67 Q CA 1.351 57.125 55.803 -0.049 0.000 0.844 67 Q CB -0.219 28.489 28.738 -0.050 0.000 0.898 67 Q HN 0.283 nan 8.270 nan 0.000 0.426 68 K N 0.643 121.022 120.400 -0.034 0.000 2.097 68 K HA -0.087 4.236 4.320 0.004 0.000 0.206 68 K C 2.171 178.759 176.600 -0.019 0.000 1.049 68 K CA 1.383 57.657 56.287 -0.023 0.000 0.933 68 K CB -0.195 32.292 32.500 -0.021 0.000 0.717 68 K HN 0.248 nan 8.250 nan 0.000 0.442 69 S N 1.194 116.881 115.700 -0.022 0.000 2.465 69 S HA -0.102 4.371 4.470 0.004 0.000 0.241 69 S C 1.383 175.974 174.600 -0.014 0.000 1.000 69 S CA 1.087 59.277 58.200 -0.017 0.000 0.964 69 S CB -0.168 63.021 63.200 -0.018 0.000 0.763 69 S HN 0.204 nan 8.310 nan 0.000 0.512 70 N N 1.438 120.129 118.700 -0.015 0.000 2.280 70 N HA 0.215 4.958 4.740 0.004 0.000 0.192 70 N C -0.195 175.310 175.510 -0.009 0.000 1.109 70 N CA 0.132 53.176 53.050 -0.011 0.000 0.855 70 N CB 0.172 38.652 38.487 -0.012 0.000 0.974 70 N HN 0.673 nan 8.380 nan 0.000 0.482 71 E N 0.817 121.012 120.200 -0.009 0.000 2.374 71 E HA 0.046 4.398 4.350 0.004 0.000 0.260 71 E C -0.094 176.503 176.600 -0.005 0.000 1.101 71 E CA -0.433 55.963 56.400 -0.007 0.000 0.907 71 E CB 0.887 30.582 29.700 -0.007 0.000 1.014 71 E HN 0.023 nan 8.360 nan 0.000 0.427 72 E N 0.189 120.387 120.200 -0.004 0.000 2.465 72 E HA 0.054 4.407 4.350 0.004 0.000 0.260 72 E C 0.658 177.256 176.600 -0.003 0.000 0.980 72 E CA 1.437 57.835 56.400 -0.003 0.000 0.927 72 E CB 0.169 29.868 29.700 -0.003 0.000 0.934 72 E HN 0.649 nan 8.360 nan 0.000 0.459 73 G N 3.083 111.881 108.800 -0.003 0.000 2.176 73 G HA2 -0.275 3.687 3.960 0.004 0.000 0.253 73 G HA3 -0.275 3.687 3.960 0.004 0.000 0.253 73 G C 0.182 175.080 174.900 -0.004 0.000 0.979 73 G CA 0.264 45.362 45.100 -0.003 0.000 0.641 73 G HN 0.570 nan 8.290 nan 0.000 0.530 74 S N 0.678 116.375 115.700 -0.004 0.000 2.528 74 S HA 0.473 4.946 4.470 0.004 0.000 0.277 74 S C 0.290 174.887 174.600 -0.005 0.000 1.297 74 S CA -0.266 57.931 58.200 -0.005 0.000 1.052 74 S CB 1.665 64.861 63.200 -0.007 0.000 0.917 74 S HN 0.499 nan 8.310 nan 0.000 0.492 75 E N 2.026 122.223 120.200 -0.004 0.000 2.392 75 E HA 0.080 4.432 4.350 0.004 0.000 0.264 75 E C -0.095 176.502 176.600 -0.004 0.000 1.024 75 E CA -0.292 56.106 56.400 -0.004 0.000 0.903 75 E CB 0.478 30.175 29.700 -0.004 0.000 0.963 75 E HN 0.481 nan 8.360 nan 0.000 0.432 76 E N 2.922 123.120 120.200 -0.003 0.000 2.376 76 E HA 0.010 4.362 4.350 0.004 0.000 0.266 76 E C -0.416 176.182 176.600 -0.003 0.000 1.009 76 E CA 0.358 56.756 56.400 -0.003 0.000 0.902 76 E CB 0.502 30.201 29.700 -0.002 0.000 0.972 76 E HN 0.320 nan 8.360 nan 0.000 0.439 77 K N 2.900 123.298 120.400 -0.003 0.000 2.447 77 K HA 0.297 4.620 4.320 0.004 0.000 0.205 77 K C 0.326 176.925 176.600 -0.001 0.000 1.059 77 K CA 0.334 56.619 56.287 -0.003 0.000 1.065 77 K CB 0.640 33.137 32.500 -0.004 0.000 0.885 77 K HN 0.759 nan 8.250 nan 0.000 0.545 78 G N 2.703 111.503 108.800 0.000 0.000 2.698 78 G HA2 -0.195 3.767 3.960 0.004 0.000 0.225 78 G HA3 -0.195 3.767 3.960 0.004 0.000 0.225 78 G C -2.263 172.641 174.900 0.006 0.000 1.345 78 G CA -0.365 44.736 45.100 0.003 0.000 0.871 78 G HN -0.038 nan 8.290 nan 0.000 0.540 79 P HA 0.155 nan 4.420 nan 0.000 0.249 79 P C 1.008 178.322 177.300 0.023 0.000 1.229 79 P CA 0.923 64.032 63.100 0.015 0.000 0.788 79 P CB 0.276 31.985 31.700 0.016 0.000 1.072 80 E N 0.212 120.425 120.200 0.021 0.000 2.077 80 E HA -0.102 4.250 4.350 0.004 0.000 0.193 80 E C 2.105 178.741 176.600 0.061 0.000 0.989 80 E CA 0.988 57.407 56.400 0.033 0.000 0.800 80 E CB -1.102 28.604 29.700 0.011 0.000 0.746 80 E HN 0.018 nan 8.360 nan 0.000 0.452 81 V N 0.886 120.825 119.914 0.042 0.000 2.295 81 V HA -0.254 3.868 4.120 0.004 0.000 0.246 81 V C 2.429 178.543 176.094 0.032 0.000 1.049 81 V CA 2.018 64.347 62.300 0.048 0.000 1.024 81 V CB -0.466 31.363 31.823 0.010 0.000 0.648 81 V HN 0.218 nan 8.190 nan 0.000 0.447 82 R N 0.197 120.706 120.500 0.015 0.000 2.083 82 R HA -0.220 4.123 4.340 0.004 0.000 0.237 82 R C 2.275 178.593 176.300 0.030 0.000 1.137 82 R CA 2.147 58.251 56.100 0.007 0.000 0.951 82 R CB -0.249 30.057 30.300 0.009 0.000 0.851 82 R HN 0.631 nan 8.270 nan 0.000 0.434 83 E N -0.699 119.535 120.200 0.057 0.000 2.058 83 E HA -0.253 4.099 4.350 0.004 0.000 0.194 83 E C 1.794 178.467 176.600 0.122 0.000 0.997 83 E CA 1.622 58.069 56.400 0.079 0.000 0.801 83 E CB -0.280 29.467 29.700 0.078 0.000 0.746 83 E HN 0.376 nan 8.360 nan 0.000 0.450 84 Y N 1.451 121.750 120.300 -0.002 0.000 2.263 84 Y HA -0.093 4.459 4.550 0.004 0.000 0.292 84 Y C 2.268 178.170 175.900 0.002 0.000 1.130 84 Y CA 1.147 59.247 58.100 0.001 0.000 1.179 84 Y CB -0.002 38.453 38.460 -0.008 0.000 0.998 84 Y HN -0.167 nan 8.280 nan 0.000 0.532 85 R N 0.809 121.228 120.500 -0.135 0.000 2.091 85 R HA -0.211 4.132 4.340 0.004 0.000 0.238 85 R C 1.966 178.221 176.300 -0.076 0.000 1.136 85 R CA 1.970 57.941 56.100 -0.215 0.000 0.959 85 R CB -0.434 29.730 30.300 -0.227 0.000 0.856 85 R HN 0.339 nan 8.270 nan 0.000 0.437 86 E N 0.976 121.173 120.200 -0.005 0.000 2.077 86 E HA -0.172 4.181 4.350 0.004 0.000 0.193 86 E C 1.913 178.538 176.600 0.041 0.000 0.989 86 E CA 1.552 57.982 56.400 0.051 0.000 0.800 86 E CB -0.164 29.567 29.700 0.052 0.000 0.746 86 E HN 0.269 nan 8.360 nan 0.000 0.452 87 K N -0.176 120.231 120.400 0.013 0.000 2.026 87 K HA -0.118 4.204 4.320 0.004 0.000 0.208 87 K C 1.994 178.586 176.600 -0.013 0.000 1.048 87 K CA 1.615 57.917 56.287 0.024 0.000 0.929 87 K CB -0.168 32.386 32.500 0.090 0.000 0.713 87 K HN 0.080 nan 8.250 nan 0.000 0.439 88 V N 1.611 121.457 119.914 -0.114 0.000 2.343 88 V HA -0.225 3.898 4.120 0.004 0.000 0.247 88 V C 2.401 178.541 176.094 0.077 0.000 1.051 88 V CA 2.171 64.434 62.300 -0.062 0.000 1.036 88 V CB -0.525 31.189 31.823 -0.183 0.000 0.654 88 V HN 0.489 nan 8.190 nan 0.000 0.451 89 E N 0.067 120.370 120.200 0.172 0.000 2.085 89 E HA -0.234 4.119 4.350 0.004 0.000 0.194 89 E C 2.204 178.842 176.600 0.064 0.000 0.994 89 E CA 1.939 58.450 56.400 0.184 0.000 0.801 89 E CB -0.129 29.748 29.700 0.295 0.000 0.743 89 E HN 0.626 nan 8.360 nan 0.000 0.453 90 T N 0.563 115.152 114.554 0.058 0.000 2.821 90 T HA -0.168 4.185 4.350 0.004 0.000 0.267 90 T C 1.670 176.387 174.700 0.028 0.000 1.046 90 T CA 1.332 63.454 62.100 0.037 0.000 1.139 90 T CB -0.203 68.688 68.868 0.039 0.000 0.871 90 T HN 0.293 nan 8.240 nan 0.000 0.454 91 E N 0.391 120.610 120.200 0.032 0.000 2.077 91 E HA -0.135 4.217 4.350 0.004 0.000 0.193 91 E C 2.157 178.775 176.600 0.030 0.000 0.989 91 E CA 0.807 57.227 56.400 0.032 0.000 0.800 91 E CB -0.136 29.586 29.700 0.036 0.000 0.746 91 E HN 0.236 nan 8.360 nan 0.000 0.452 92 L N 1.452 122.689 121.223 0.023 0.000 2.017 92 L HA -0.214 4.129 4.340 0.004 0.000 0.208 92 L C 2.149 179.024 176.870 0.007 0.000 1.073 92 L CA 1.841 56.686 54.840 0.009 0.000 0.745 92 L CB -0.649 41.386 42.059 -0.039 0.000 0.894 92 L HN 0.152 nan 8.230 nan 0.000 0.432 93 Q N -0.775 119.019 119.800 -0.010 0.000 2.135 93 Q HA -0.150 4.193 4.340 0.004 0.000 0.204 93 Q C 2.076 178.069 176.000 -0.012 0.000 0.981 93 Q CA 1.453 57.247 55.803 -0.015 0.000 0.856 93 Q CB -0.585 28.143 28.738 -0.015 0.000 0.902 93 Q HN 0.701 nan 8.270 nan 0.000 0.425 94 G N -0.030 108.770 108.800 -0.001 0.000 2.408 94 G HA2 -0.198 3.765 3.960 0.004 0.000 0.217 94 G HA3 -0.198 3.765 3.960 0.004 0.000 0.217 94 G C 1.483 176.379 174.900 -0.007 0.000 1.150 94 G CA 0.736 45.833 45.100 -0.006 0.000 0.776 94 G HN 0.202 nan 8.290 nan 0.000 0.542 95 V N 0.615 120.545 119.914 0.027 0.000 2.295 95 V HA -0.215 3.908 4.120 0.004 0.000 0.246 95 V C 3.061 179.140 176.094 -0.026 0.000 1.049 95 V CA 1.815 64.147 62.300 0.054 0.000 1.024 95 V CB -0.700 31.208 31.823 0.141 0.000 0.648 95 V HN 0.500 nan 8.190 nan 0.000 0.447 96 C N 0.132 119.454 119.300 0.036 0.000 2.413 96 C HA -0.166 4.296 4.460 0.004 0.000 0.276 96 C C 2.508 177.399 174.990 -0.164 0.000 1.248 96 C CA 0.900 59.934 59.018 0.026 0.000 1.742 96 C CB -1.119 26.667 27.740 0.077 0.000 2.017 96 C HN 0.598 nan 8.230 nan 0.000 0.481 97 D N 0.382 120.699 120.400 -0.139 0.000 2.144 97 D HA -0.091 4.552 4.640 0.004 0.000 0.199 97 D C 2.208 178.389 176.300 -0.200 0.000 0.984 97 D CA 1.497 55.398 54.000 -0.166 0.000 0.834 97 D CB -0.638 40.100 40.800 -0.103 0.000 0.955 97 D HN 0.429 nan 8.370 nan 0.000 0.465 98 T N 0.433 114.871 114.554 -0.194 0.000 2.708 98 T HA -0.097 4.255 4.350 0.004 0.000 0.266 98 T C 2.244 176.712 174.700 -0.386 0.000 1.037 98 T CA 0.869 62.833 62.100 -0.227 0.000 1.146 98 T CB -0.317 68.460 68.868 -0.152 0.000 0.865 98 T HN -0.027 nan 8.240 nan 0.000 0.435 99 V N 1.549 121.115 119.914 -0.580 0.000 2.295 99 V HA -0.115 4.007 4.120 0.004 0.000 0.246 99 V C 2.512 178.298 176.094 -0.513 0.000 1.049 99 V CA 1.490 63.331 62.300 -0.765 0.000 1.024 99 V CB -0.729 30.361 31.823 -1.221 0.000 0.648 99 V HN 0.430 nan 8.190 nan 0.000 0.447 100 L N 0.471 121.435 121.223 -0.431 0.000 2.079 100 L HA -0.120 4.222 4.340 0.004 0.000 0.210 100 L C 2.618 179.327 176.870 -0.268 0.000 1.081 100 L CA 1.726 56.360 54.840 -0.343 0.000 0.752 100 L CB -1.124 40.694 42.059 -0.402 0.000 0.896 100 L HN 0.485 nan 8.230 nan 0.000 0.433 101 G N 0.017 108.665 108.800 -0.253 0.000 2.402 101 G HA2 -0.187 3.776 3.960 0.004 0.000 0.216 101 G HA3 -0.187 3.776 3.960 0.004 0.000 0.216 101 G C 1.628 176.386 174.900 -0.237 0.000 1.162 101 G CA 0.447 45.420 45.100 -0.213 0.000 0.777 101 G HN 0.226 nan 8.290 nan 0.000 0.539 102 L N -0.081 120.988 121.223 -0.257 0.000 2.046 102 L HA -0.023 4.320 4.340 0.004 0.000 0.208 102 L C 2.891 179.599 176.870 -0.270 0.000 1.077 102 L CA 0.607 55.301 54.840 -0.244 0.000 0.747 102 L CB -0.405 41.516 42.059 -0.230 0.000 0.896 102 L HN 0.185 nan 8.230 nan 0.000 0.432 103 L N -0.530 120.525 121.223 -0.281 0.000 2.083 103 L HA -0.224 4.119 4.340 0.004 0.000 0.209 103 L C 2.057 178.788 176.870 -0.232 0.000 1.083 103 L CA 1.216 55.888 54.840 -0.281 0.000 0.752 103 L CB -0.467 41.454 42.059 -0.229 0.000 0.899 103 L HN 0.249 nan 8.230 nan 0.000 0.433 104 D N -0.895 119.379 120.400 -0.211 0.000 2.277 104 D HA -0.058 4.584 4.640 0.004 0.000 0.208 104 D C 0.349 176.480 176.300 -0.281 0.000 0.962 104 D CA 0.542 54.435 54.000 -0.179 0.000 0.865 104 D CB 0.353 41.068 40.800 -0.142 0.000 0.939 104 D HN 0.009 nan 8.370 nan 0.000 0.510 105 S N -0.521 114.918 115.700 -0.435 0.000 2.216 105 S HA 0.235 4.707 4.470 0.004 0.000 0.156 105 S C -0.783 173.436 174.600 -0.635 0.000 1.665 105 S CA -0.594 57.008 58.200 -0.998 0.000 1.262 105 S CB 0.305 63.086 63.200 -0.698 0.000 1.207 105 S HN 0.258 nan 8.310 nan 0.000 0.427 106 H N 1.468 120.478 119.070 -0.100 0.000 3.064 106 H HA 0.235 4.794 4.556 0.005 0.000 0.232 106 H C 0.934 176.183 175.328 -0.133 0.000 1.308 106 H CA -0.202 55.789 56.048 -0.095 0.000 1.010 106 H CB 0.191 29.917 29.762 -0.059 0.000 2.408 106 H HN 0.346 nan 8.280 nan 0.000 0.599 107 L N 0.017 121.128 121.223 -0.187 0.000 2.017 107 L HA -0.152 4.191 4.340 0.004 0.000 0.208 107 L C 2.263 178.962 176.870 -0.285 0.000 1.073 107 L CA 1.570 56.193 54.840 -0.362 0.000 0.745 107 L CB -0.238 41.340 42.059 -0.801 0.000 0.894 107 L HN 0.265 nan 8.230 nan 0.000 0.432 108 I N 0.217 120.655 120.570 -0.220 0.000 2.179 108 I HA -0.304 3.869 4.170 0.004 0.000 0.242 108 I C 2.658 178.791 176.117 0.027 0.000 1.088 108 I CA 1.525 62.802 61.300 -0.039 0.000 1.357 108 I CB -0.344 37.640 38.000 -0.026 0.000 1.051 108 I HN 0.338 nan 8.210 nan 0.000 0.409 109 K N 1.124 121.534 120.400 0.018 0.000 2.209 109 K HA -0.158 4.164 4.320 0.004 0.000 0.204 109 K C 1.437 178.061 176.600 0.041 0.000 1.048 109 K CA 1.490 57.799 56.287 0.036 0.000 0.940 109 K CB -0.277 32.252 32.500 0.047 0.000 0.729 109 K HN 0.398 nan 8.250 nan 0.000 0.451 110 E N 0.672 120.900 120.200 0.047 0.000 2.442 110 E HA 0.080 4.433 4.350 0.004 0.000 0.195 110 E C -0.097 176.552 176.600 0.081 0.000 1.030 110 E CA 0.005 56.435 56.400 0.051 0.000 0.869 110 E CB 0.462 30.189 29.700 0.046 0.000 0.857 110 E HN 0.402 nan 8.360 nan 0.000 0.505 111 A N 1.075 123.968 122.820 0.122 0.000 2.343 111 A HA 0.412 4.735 4.320 0.004 0.000 0.305 111 A C 1.010 178.659 177.584 0.108 0.000 1.308 111 A CA 0.010 52.150 52.037 0.173 0.000 0.949 111 A CB 0.405 19.609 19.000 0.339 0.000 1.148 111 A HN 0.244 nan 8.150 nan 0.000 0.545 112 G N 1.462 110.307 108.800 0.075 0.000 2.743 112 G HA2 0.151 4.114 3.960 0.004 0.000 0.206 112 G HA3 0.151 4.114 3.960 0.004 0.000 0.206 112 G C 0.014 174.937 174.900 0.039 0.000 1.115 112 G CA -0.000 45.129 45.100 0.049 0.000 0.782 112 G HN 0.603 nan 8.290 nan 0.000 0.524 113 D N 0.288 120.709 120.400 0.035 0.000 2.304 113 D HA 0.490 5.132 4.640 0.004 0.000 0.247 113 D C 1.467 177.778 176.300 0.019 0.000 1.089 113 D CA 0.233 54.245 54.000 0.019 0.000 0.910 113 D CB 1.745 42.549 40.800 0.007 0.000 1.199 113 D HN 0.049 nan 8.370 nan 0.000 0.426 114 A N 2.303 125.131 122.820 0.013 0.000 1.908 114 A HA -0.236 4.086 4.320 0.004 0.000 0.218 114 A C 1.786 179.375 177.584 0.009 0.000 1.181 114 A CA 1.550 53.596 52.037 0.015 0.000 0.627 114 A CB -0.402 18.605 19.000 0.012 0.000 0.818 114 A HN 0.522 nan 8.150 nan 0.000 0.445 115 E N 0.277 120.474 120.200 -0.007 0.000 2.077 115 E HA -0.088 4.264 4.350 0.004 0.000 0.193 115 E C 2.353 178.922 176.600 -0.052 0.000 0.989 115 E CA 1.544 57.931 56.400 -0.022 0.000 0.800 115 E CB -0.342 29.333 29.700 -0.041 0.000 0.746 115 E HN 0.589 nan 8.360 nan 0.000 0.452 116 S N 0.142 115.796 115.700 -0.077 0.000 2.345 116 S HA -0.105 4.367 4.470 0.004 0.000 0.219 116 S C 1.966 176.509 174.600 -0.095 0.000 1.031 116 S CA 1.137 59.232 58.200 -0.177 0.000 0.984 116 S CB -0.193 62.969 63.200 -0.062 0.000 0.874 116 S HN 0.157 nan 8.310 nan 0.000 0.451 117 R N 0.987 121.518 120.500 0.052 0.000 2.073 117 R HA -0.075 4.268 4.340 0.004 0.000 0.234 117 R C 2.106 178.462 176.300 0.093 0.000 1.134 117 R CA 1.378 57.553 56.100 0.125 0.000 0.952 117 R CB -0.511 29.843 30.300 0.091 0.000 0.850 117 R HN 0.236 nan 8.270 nan 0.000 0.433 118 V N 0.917 120.862 119.914 0.052 0.000 2.343 118 V HA -0.255 3.867 4.120 0.004 0.000 0.247 118 V C 2.016 178.134 176.094 0.040 0.000 1.051 118 V CA 2.020 64.343 62.300 0.040 0.000 1.036 118 V CB -0.730 31.113 31.823 0.034 0.000 0.654 118 V HN 0.369 nan 8.190 nan 0.000 0.451 119 F N 0.386 120.270 119.950 -0.110 0.000 2.091 119 F HA -0.275 4.254 4.527 0.003 0.000 0.299 119 F C 2.269 178.033 175.800 -0.059 0.000 1.103 119 F CA 1.994 59.911 58.000 -0.139 0.000 1.228 119 F CB -0.449 38.366 39.000 -0.310 0.000 0.984 119 F HN 0.182 nan 8.300 nan 0.000 0.477 120 Y N 0.443 120.791 120.300 0.080 0.000 2.263 120 Y HA -0.090 4.463 4.550 0.004 0.000 0.292 120 Y C 2.356 178.169 175.900 -0.145 0.000 1.130 120 Y CA 1.153 59.221 58.100 -0.053 0.000 1.179 120 Y CB -1.104 37.418 38.460 0.102 0.000 0.998 120 Y HN 0.097 nan 8.280 nan 0.000 0.532 121 L N -0.001 121.253 121.223 0.052 0.000 2.093 121 L HA -0.211 4.132 4.340 0.004 0.000 0.208 121 L C 2.537 179.322 176.870 -0.143 0.000 1.085 121 L CA 1.491 56.301 54.840 -0.051 0.000 0.755 121 L CB -0.482 41.553 42.059 -0.040 0.000 0.904 121 L HN 0.126 nan 8.230 nan 0.000 0.435 122 K N 0.465 120.794 120.400 -0.118 0.000 2.063 122 K HA -0.254 4.069 4.320 0.004 0.000 0.208 122 K C 2.247 178.742 176.600 -0.174 0.000 1.048 122 K CA 1.717 57.950 56.287 -0.090 0.000 0.928 122 K CB -0.118 32.348 32.500 -0.056 0.000 0.713 122 K HN 0.174 nan 8.250 nan 0.000 0.442 123 M N 1.003 120.452 119.600 -0.252 0.000 2.117 123 M HA -0.218 4.264 4.480 0.004 0.000 0.262 123 M C 2.226 178.475 176.300 -0.085 0.000 1.065 123 M CA 1.740 56.945 55.300 -0.158 0.000 1.114 123 M CB -0.104 32.338 32.600 -0.265 0.000 1.361 123 M HN 0.092 nan 8.290 nan 0.000 0.408 124 K N -0.428 119.881 120.400 -0.152 0.000 2.032 124 K HA -0.150 4.172 4.320 0.004 0.000 0.209 124 K C 1.847 178.305 176.600 -0.236 0.000 1.048 124 K CA 1.750 57.950 56.287 -0.144 0.000 0.927 124 K CB -0.539 31.901 32.500 -0.100 0.000 0.712 124 K HN 0.502 nan 8.250 nan 0.000 0.441 125 G N 1.052 109.515 108.800 -0.562 0.000 2.446 125 G HA2 -0.273 3.689 3.960 0.004 0.000 0.217 125 G HA3 -0.273 3.689 3.960 0.004 0.000 0.217 125 G C 1.042 175.421 174.900 -0.868 0.000 1.168 125 G CA 1.204 45.567 45.100 -1.228 0.000 0.771 125 G HN 0.350 nan 8.290 nan 0.000 0.551 126 D N 0.016 120.082 120.400 -0.558 0.000 2.104 126 D HA -0.108 4.534 4.640 0.004 0.000 0.194 126 D C 2.139 177.778 176.300 -1.103 0.000 0.994 126 D CA 1.002 54.617 54.000 -0.640 0.000 0.830 126 D CB -0.350 40.149 40.800 -0.503 0.000 0.959 126 D HN 0.448 nan 8.370 nan 0.000 0.452 127 Y N -0.647 119.299 120.300 -0.590 0.000 2.395 127 Y HA -0.107 4.446 4.550 0.005 0.000 0.293 127 Y C 2.134 177.803 175.900 -0.385 0.000 1.123 127 Y CA 0.524 58.351 58.100 -0.455 0.000 1.227 127 Y CB -0.413 37.867 38.460 -0.300 0.000 1.012 127 Y HN 0.022 nan 8.280 nan 0.000 0.552 128 Y N -0.129 120.038 120.300 -0.220 0.000 2.242 128 Y HA -0.208 4.344 4.550 0.004 0.000 0.291 128 Y C 2.631 178.441 175.900 -0.150 0.000 1.137 128 Y CA 1.413 59.409 58.100 -0.173 0.000 1.181 128 Y CB -0.428 37.909 38.460 -0.204 0.000 0.989 128 Y HN 0.002 nan 8.280 nan 0.000 0.527 129 R N -0.711 119.730 120.500 -0.098 0.000 2.081 129 R HA -0.214 4.129 4.340 0.004 0.000 0.235 129 R C 1.746 178.049 176.300 0.005 0.000 1.131 129 R CA 1.823 57.930 56.100 0.011 0.000 0.960 129 R CB -0.530 29.801 30.300 0.052 0.000 0.856 129 R HN 0.251 nan 8.270 nan 0.000 0.436 130 Y N 0.879 121.133 120.300 -0.078 0.000 2.224 130 Y HA -0.142 4.411 4.550 0.005 0.000 0.289 130 Y C 2.124 177.940 175.900 -0.140 0.000 1.146 130 Y CA 0.671 58.686 58.100 -0.141 0.000 1.182 130 Y CB -0.699 37.630 38.460 -0.218 0.000 0.983 130 Y HN 0.058 nan 8.280 nan 0.000 0.524 131 L N -0.641 120.600 121.223 0.030 0.000 2.046 131 L HA -0.216 4.126 4.340 0.004 0.000 0.208 131 L C 2.646 179.508 176.870 -0.013 0.000 1.077 131 L CA 1.232 56.068 54.840 -0.007 0.000 0.747 131 L CB -0.854 41.216 42.059 0.019 0.000 0.896 131 L HN 0.200 nan 8.230 nan 0.000 0.432 132 A N -0.240 122.603 122.820 0.039 0.000 1.972 132 A HA -0.206 4.116 4.320 0.004 0.000 0.219 132 A C 2.111 179.684 177.584 -0.018 0.000 1.169 132 A CA 1.441 53.502 52.037 0.040 0.000 0.635 132 A CB -0.407 18.657 19.000 0.107 0.000 0.810 132 A HN 0.461 nan 8.150 nan 0.000 0.446 133 E N -0.453 119.714 120.200 -0.054 0.000 2.204 133 E HA -0.128 4.224 4.350 0.004 0.000 0.195 133 E C 1.640 178.049 176.600 -0.318 0.000 0.990 133 E CA 1.525 57.845 56.400 -0.133 0.000 0.821 133 E CB -0.163 29.451 29.700 -0.145 0.000 0.750 133 E HN 0.688 nan 8.360 nan 0.000 0.477 134 V N -2.985 116.695 119.914 -0.391 0.000 3.528 134 V HA 0.441 4.564 4.120 0.004 0.000 0.294 134 V C 0.578 176.613 176.094 -0.098 0.000 1.404 134 V CA -0.146 61.874 62.300 -0.466 0.000 1.065 134 V CB 0.258 31.605 31.823 -0.792 0.000 0.904 134 V HN 0.043 nan 8.190 nan 0.000 0.435 135 A N 1.325 124.114 122.820 -0.051 0.000 2.401 135 A HA 0.613 4.936 4.320 0.004 0.000 0.259 135 A C 1.024 178.632 177.584 0.040 0.000 1.103 135 A CA 0.599 52.641 52.037 0.008 0.000 0.789 135 A CB 0.472 19.481 19.000 0.015 0.000 1.035 135 A HN 0.976 nan 8.150 nan 0.000 0.491 136 T N -0.833 113.752 114.554 0.050 0.000 3.186 136 T HA 0.416 4.769 4.350 0.004 0.000 0.292 136 T C 0.773 175.498 174.700 0.041 0.000 0.915 136 T CA 0.639 62.772 62.100 0.054 0.000 0.902 136 T CB -0.289 68.626 68.868 0.077 0.000 1.192 136 T HN 1.082 nan 8.240 nan 0.000 0.563 137 G N 0.977 109.799 108.800 0.036 0.000 2.890 137 G HA2 0.448 4.410 3.960 0.004 0.000 0.189 137 G HA3 0.448 4.410 3.960 0.004 0.000 0.189 137 G C 0.083 174.996 174.900 0.023 0.000 1.342 137 G CA -0.151 44.966 45.100 0.029 0.000 1.026 137 G HN 0.086 nan 8.290 nan 0.000 0.579 138 D N 0.184 120.596 120.400 0.019 0.000 2.178 138 D HA -0.070 4.573 4.640 0.004 0.000 0.201 138 D C 1.293 177.602 176.300 0.014 0.000 0.980 138 D CA 0.874 54.883 54.000 0.015 0.000 0.842 138 D CB 0.062 40.869 40.800 0.012 0.000 0.948 138 D HN 0.203 nan 8.370 nan 0.000 0.472 139 D N 0.259 120.670 120.400 0.017 0.000 2.349 139 D HA -0.067 4.576 4.640 0.004 0.000 0.224 139 D C 1.843 178.156 176.300 0.022 0.000 1.029 139 D CA 0.187 54.197 54.000 0.018 0.000 0.879 139 D CB 0.242 41.055 40.800 0.022 0.000 0.906 139 D HN 0.044 nan 8.370 nan 0.000 0.528 140 K N 1.889 122.303 120.400 0.023 0.000 2.059 140 K HA -0.184 4.138 4.320 0.004 0.000 0.212 140 K C 1.616 178.231 176.600 0.026 0.000 1.050 140 K CA 1.469 57.772 56.287 0.027 0.000 0.927 140 K CB -0.048 32.466 32.500 0.023 0.000 0.714 140 K HN -0.018 nan 8.250 nan 0.000 0.447 141 K N -0.152 120.259 120.400 0.017 0.000 2.097 141 K HA -0.093 4.230 4.320 0.004 0.000 0.206 141 K C 2.400 179.006 176.600 0.010 0.000 1.049 141 K CA 1.540 57.837 56.287 0.017 0.000 0.933 141 K CB -0.135 32.372 32.500 0.010 0.000 0.717 141 K HN 0.155 nan 8.250 nan 0.000 0.442 142 R N 0.551 121.049 120.500 -0.003 0.000 2.090 142 R HA 0.016 4.358 4.340 0.004 0.000 0.228 142 R C 2.318 178.580 176.300 -0.063 0.000 1.110 142 R CA 0.874 56.954 56.100 -0.033 0.000 0.973 142 R CB -0.182 30.099 30.300 -0.031 0.000 0.869 142 R HN 0.169 nan 8.270 nan 0.000 0.440 143 I N 0.619 121.180 120.570 -0.014 0.000 2.179 143 I HA -0.291 3.882 4.170 0.004 0.000 0.242 143 I C 2.187 178.301 176.117 -0.006 0.000 1.088 143 I CA 1.385 62.689 61.300 0.007 0.000 1.357 143 I CB -0.241 37.819 38.000 0.100 0.000 1.051 143 I HN 0.127 nan 8.210 nan 0.000 0.409 144 I N 0.705 121.316 120.570 0.068 0.000 2.163 144 I HA -0.339 3.834 4.170 0.004 0.000 0.243 144 I C 2.143 178.343 176.117 0.138 0.000 1.085 144 I CA 1.782 63.192 61.300 0.183 0.000 1.347 144 I CB -0.440 37.656 38.000 0.161 0.000 1.044 144 I HN 0.250 nan 8.210 nan 0.000 0.408 145 D N 0.181 120.597 120.400 0.026 0.000 2.178 145 D HA -0.128 4.515 4.640 0.004 0.000 0.202 145 D C 2.248 178.446 176.300 -0.171 0.000 0.974 145 D CA 0.995 54.981 54.000 -0.024 0.000 0.841 145 D CB 0.193 40.977 40.800 -0.027 0.000 0.953 145 D HN 0.105 nan 8.370 nan 0.000 0.478 146 S N -0.422 115.083 115.700 -0.326 0.000 2.368 146 S HA -0.141 4.332 4.470 0.004 0.000 0.225 146 S C 2.055 176.296 174.600 -0.598 0.000 1.030 146 S CA 0.980 58.801 58.200 -0.631 0.000 0.999 146 S CB -0.377 62.051 63.200 -1.285 0.000 0.844 146 S HN 0.433 nan 8.310 nan 0.000 0.459 147 A N 2.003 124.549 122.820 -0.456 0.000 1.865 147 A HA -0.167 4.156 4.320 0.004 0.000 0.217 147 A C 2.090 179.276 177.584 -0.663 0.000 1.191 147 A CA 1.766 53.510 52.037 -0.488 0.000 0.623 147 A CB -0.658 18.183 19.000 -0.265 0.000 0.826 147 A HN 0.444 nan 8.150 nan 0.000 0.444 148 R N -0.257 119.931 120.500 -0.520 0.000 2.083 148 R HA -0.133 4.209 4.340 0.004 0.000 0.237 148 R C 2.356 178.490 176.300 -0.276 0.000 1.137 148 R CA 1.989 57.865 56.100 -0.373 0.000 0.951 148 R CB -0.374 29.946 30.300 0.033 0.000 0.851 148 R HN 0.499 nan 8.270 nan 0.000 0.434 149 S N 0.317 115.877 115.700 -0.234 0.000 2.368 149 S HA -0.118 4.355 4.470 0.004 0.000 0.225 149 S C 1.960 176.418 174.600 -0.237 0.000 1.030 149 S CA 1.140 59.229 58.200 -0.186 0.000 0.999 149 S CB -0.182 62.920 63.200 -0.163 0.000 0.844 149 S HN 0.572 nan 8.310 nan 0.000 0.459 150 A N 0.705 123.326 122.820 -0.330 0.000 1.877 150 A HA -0.077 4.246 4.320 0.004 0.000 0.216 150 A C 1.911 179.280 177.584 -0.358 0.000 1.186 150 A CA 1.365 53.207 52.037 -0.326 0.000 0.620 150 A CB -0.959 17.819 19.000 -0.371 0.000 0.822 150 A HN 0.491 nan 8.150 nan 0.000 0.443 151 Y N -0.348 119.624 120.300 -0.545 0.000 2.181 151 Y HA -0.213 4.340 4.550 0.004 0.000 0.288 151 Y C 2.690 178.132 175.900 -0.763 0.000 1.146 151 Y CA 1.695 59.301 58.100 -0.823 0.000 1.164 151 Y CB -0.792 36.752 38.460 -1.526 0.000 0.982 151 Y HN 0.434 nan 8.280 nan 0.000 0.515 152 Q N 0.615 120.151 119.800 -0.439 0.000 2.079 152 Q HA -0.166 4.177 4.340 0.004 0.000 0.200 152 Q C 1.870 177.815 176.000 -0.092 0.000 0.974 152 Q CA 1.932 57.630 55.803 -0.174 0.000 0.840 152 Q CB -0.188 28.537 28.738 -0.021 0.000 0.898 152 Q HN 0.554 nan 8.270 nan 0.000 0.430 153 E N -0.454 119.683 120.200 -0.105 0.000 2.077 153 E HA -0.175 4.177 4.350 0.004 0.000 0.193 153 E C 1.888 178.460 176.600 -0.048 0.000 0.989 153 E CA 0.949 57.312 56.400 -0.061 0.000 0.800 153 E CB -0.248 29.413 29.700 -0.064 0.000 0.746 153 E HN 0.473 nan 8.360 nan 0.000 0.452 154 A N 1.168 123.944 122.820 -0.073 0.000 1.902 154 A HA -0.228 4.095 4.320 0.004 0.000 0.217 154 A C 2.154 179.728 177.584 -0.017 0.000 1.181 154 A CA 1.708 53.721 52.037 -0.040 0.000 0.623 154 A CB -0.453 18.519 19.000 -0.047 0.000 0.818 154 A HN 0.218 nan 8.150 nan 0.000 0.443 155 M N 0.203 119.785 119.600 -0.029 0.000 2.117 155 M HA -0.141 4.342 4.480 0.004 0.000 0.262 155 M C 1.165 177.489 176.300 0.040 0.000 1.065 155 M CA 2.201 57.517 55.300 0.028 0.000 1.114 155 M CB -0.538 32.108 32.600 0.077 0.000 1.361 155 M HN 0.362 nan 8.290 nan 0.000 0.408 156 D N 0.066 120.483 120.400 0.028 0.000 2.117 156 D HA -0.126 4.517 4.640 0.004 0.000 0.197 156 D C 2.080 178.394 176.300 0.024 0.000 0.987 156 D CA 1.770 55.788 54.000 0.031 0.000 0.829 156 D CB -0.415 40.399 40.800 0.023 0.000 0.961 156 D HN 0.471 nan 8.370 nan 0.000 0.460 157 I N 0.688 121.268 120.570 0.017 0.000 2.252 157 I HA -0.227 3.946 4.170 0.004 0.000 0.245 157 I C 2.346 178.475 176.117 0.020 0.000 1.102 157 I CA 0.787 62.097 61.300 0.017 0.000 1.385 157 I CB -0.171 37.839 38.000 0.016 0.000 1.064 157 I HN -0.120 nan 8.210 nan 0.000 0.414 158 S N 0.609 116.323 115.700 0.023 0.000 2.368 158 S HA -0.178 4.294 4.470 0.004 0.000 0.225 158 S C 1.953 176.569 174.600 0.026 0.000 1.030 158 S CA 1.298 59.513 58.200 0.025 0.000 0.999 158 S CB -0.197 63.022 63.200 0.031 0.000 0.844 158 S HN 0.379 nan 8.310 nan 0.000 0.459 159 K N 0.945 121.365 120.400 0.032 0.000 2.148 159 K HA -0.040 4.283 4.320 0.004 0.000 0.204 159 K C 2.209 178.824 176.600 0.025 0.000 1.050 159 K CA 0.915 57.221 56.287 0.032 0.000 0.942 159 K CB -0.078 32.447 32.500 0.041 0.000 0.724 159 K HN 0.231 nan 8.250 nan 0.000 0.446 160 K N 0.687 121.100 120.400 0.023 0.000 2.167 160 K HA -0.079 4.243 4.320 0.004 0.000 0.203 160 K C 1.253 177.862 176.600 0.015 0.000 1.052 160 K CA 1.056 57.354 56.287 0.019 0.000 0.956 160 K CB 0.451 32.962 32.500 0.018 0.000 0.735 160 K HN -0.033 nan 8.250 nan 0.000 0.451 161 E N -0.590 119.619 120.200 0.015 0.000 2.514 161 E HA 0.156 4.508 4.350 0.004 0.000 0.215 161 E C -0.148 176.457 176.600 0.009 0.000 0.946 161 E CA 0.192 56.599 56.400 0.011 0.000 1.038 161 E CB 0.804 30.512 29.700 0.012 0.000 1.069 161 E HN 0.225 nan 8.360 nan 0.000 0.503 162 M N 1.611 121.217 119.600 0.009 0.000 2.535 162 M HA 0.350 4.832 4.480 0.004 0.000 0.314 162 M C -2.497 173.804 176.300 0.002 0.000 1.153 162 M CA -2.130 53.173 55.300 0.005 0.000 0.924 162 M CB 2.716 35.322 32.600 0.009 0.000 1.710 162 M HN -0.261 nan 8.290 nan 0.000 0.451 163 P HA 0.180 nan 4.420 nan 0.000 0.272 163 P C -2.489 174.803 177.300 -0.013 0.000 1.230 163 P CA -1.108 61.984 63.100 -0.013 0.000 0.788 163 P CB 0.006 31.691 31.700 -0.025 0.000 0.949 164 P HA -0.077 nan 4.420 nan 0.000 0.226 164 P C 1.184 178.462 177.300 -0.037 0.000 1.153 164 P CA 1.428 64.518 63.100 -0.017 0.000 0.777 164 P CB -0.566 31.125 31.700 -0.015 0.000 0.794 165 T N -5.271 109.253 114.554 -0.050 0.000 3.081 165 T HA 0.009 4.362 4.350 0.004 0.000 0.250 165 T C 0.921 175.593 174.700 -0.047 0.000 1.100 165 T CA -0.363 61.696 62.100 -0.068 0.000 1.038 165 T CB -0.779 68.040 68.868 -0.081 0.000 0.962 165 T HN 0.016 nan 8.240 nan 0.000 0.516 166 N N 2.775 121.459 118.700 -0.027 0.000 2.412 166 N HA 0.030 4.773 4.740 0.004 0.000 0.258 166 N C -1.937 173.568 175.510 -0.008 0.000 1.236 166 N CA -1.120 51.922 53.050 -0.015 0.000 0.882 166 N CB 1.548 40.032 38.487 -0.004 0.000 1.066 166 N HN -0.010 nan 8.380 nan 0.000 0.465 167 P HA -0.054 nan 4.420 nan 0.000 0.218 167 P C 1.304 178.621 177.300 0.028 0.000 1.149 167 P CA 1.082 64.186 63.100 0.006 0.000 0.817 167 P CB 0.271 31.976 31.700 0.009 0.000 0.785 168 I N -0.794 119.799 120.570 0.039 0.000 2.202 168 I HA -0.231 3.942 4.170 0.004 0.000 0.242 168 I C 2.704 178.849 176.117 0.046 0.000 1.091 168 I CA 1.354 62.691 61.300 0.061 0.000 1.368 168 I CB -0.495 37.550 38.000 0.075 0.000 1.058 168 I HN -0.152 nan 8.210 nan 0.000 0.410 169 R N 1.470 121.990 120.500 0.033 0.000 2.083 169 R HA -0.172 4.170 4.340 0.004 0.000 0.237 169 R C 2.337 178.657 176.300 0.034 0.000 1.137 169 R CA 1.561 57.680 56.100 0.031 0.000 0.951 169 R CB -0.268 30.045 30.300 0.022 0.000 0.851 169 R HN 0.303 nan 8.270 nan 0.000 0.434 170 L N -0.459 120.778 121.223 0.023 0.000 2.017 170 L HA -0.080 4.262 4.340 0.004 0.000 0.208 170 L C 2.610 179.501 176.870 0.035 0.000 1.073 170 L CA 1.486 56.339 54.840 0.023 0.000 0.745 170 L CB -0.737 41.321 42.059 -0.002 0.000 0.894 170 L HN 0.481 nan 8.230 nan 0.000 0.432 171 G N -0.027 108.796 108.800 0.038 0.000 2.408 171 G HA2 -0.254 3.709 3.960 0.004 0.000 0.217 171 G HA3 -0.254 3.709 3.960 0.004 0.000 0.217 171 G C 1.572 176.498 174.900 0.043 0.000 1.150 171 G CA 0.660 45.787 45.100 0.044 0.000 0.776 171 G HN 0.219 nan 8.290 nan 0.000 0.542 172 L N 1.516 122.763 121.223 0.042 0.000 1.989 172 L HA 0.098 4.441 4.340 0.004 0.000 0.211 172 L C 2.993 179.875 176.870 0.019 0.000 1.071 172 L CA 2.466 57.323 54.840 0.029 0.000 0.749 172 L CB -0.871 41.209 42.059 0.035 0.000 0.890 172 L HN 0.207 nan 8.230 nan 0.000 0.431 173 A N -0.618 122.241 122.820 0.065 0.000 1.902 173 A HA -0.189 4.134 4.320 0.004 0.000 0.217 173 A C 2.267 179.914 177.584 0.104 0.000 1.181 173 A CA 1.847 53.952 52.037 0.114 0.000 0.623 173 A CB -1.099 17.966 19.000 0.108 0.000 0.818 173 A HN 0.546 nan 8.150 nan 0.000 0.443 174 L N 0.507 121.776 121.223 0.075 0.000 1.990 174 L HA -0.225 4.117 4.340 0.004 0.000 0.213 174 L C 1.815 178.731 176.870 0.076 0.000 1.072 174 L CA 2.619 57.505 54.840 0.075 0.000 0.755 174 L CB -0.763 41.326 42.059 0.049 0.000 0.889 174 L HN 0.354 nan 8.230 nan 0.000 0.432 175 N N -1.164 117.548 118.700 0.021 0.000 2.188 175 N HA -0.176 4.567 4.740 0.004 0.000 0.184 175 N C 1.687 177.087 175.510 -0.182 0.000 1.018 175 N CA 1.164 54.197 53.050 -0.028 0.000 0.858 175 N CB -0.529 37.947 38.487 -0.018 0.000 0.989 175 N HN 0.367 nan 8.380 nan 0.000 0.426 176 F N 1.465 121.082 119.950 -0.554 0.000 2.186 176 F HA -0.030 4.500 4.527 0.004 0.000 0.299 176 F C 2.531 178.211 175.800 -0.200 0.000 1.090 176 F CA 0.697 58.283 58.000 -0.690 0.000 1.307 176 F CB -0.872 37.802 39.000 -0.543 0.000 1.019 176 F HN -0.016 nan 8.300 nan 0.000 0.489 177 S N -0.399 115.369 115.700 0.115 0.000 2.368 177 S HA -0.127 4.345 4.470 0.004 0.000 0.225 177 S C 2.240 177.008 174.600 0.279 0.000 1.030 177 S CA 1.538 59.875 58.200 0.229 0.000 0.999 177 S CB -0.678 62.709 63.200 0.312 0.000 0.844 177 S HN 0.141 nan 8.310 nan 0.000 0.459 178 V N 1.544 121.639 119.914 0.302 0.000 2.343 178 V HA -0.107 4.015 4.120 0.004 0.000 0.247 178 V C 2.026 178.251 176.094 0.218 0.000 1.051 178 V CA 2.110 64.603 62.300 0.322 0.000 1.036 178 V CB -1.023 30.962 31.823 0.270 0.000 0.654 178 V HN 0.668 nan 8.190 nan 0.000 0.451 179 F N 0.814 120.778 119.950 0.023 0.000 2.091 179 F HA -0.282 4.247 4.527 0.004 0.000 0.299 179 F C 2.562 178.338 175.800 -0.040 0.000 1.103 179 F CA 2.293 60.297 58.000 0.006 0.000 1.228 179 F CB -0.517 38.499 39.000 0.027 0.000 0.984 179 F HN 0.256 nan 8.300 nan 0.000 0.477 180 H N -1.562 117.476 119.070 -0.053 0.000 2.352 180 H HA -0.198 4.360 4.556 0.004 0.000 0.299 180 H C 2.083 177.223 175.328 -0.312 0.000 1.097 180 H CA 2.115 58.008 56.048 -0.257 0.000 1.311 180 H CB -1.126 28.512 29.762 -0.207 0.000 1.377 180 H HN 0.462 nan 8.280 nan 0.000 0.504 181 Y N 1.436 121.582 120.300 -0.258 0.000 2.184 181 Y HA -0.115 4.439 4.550 0.006 0.000 0.290 181 Y C 2.267 177.997 175.900 -0.283 0.000 1.129 181 Y CA 1.506 59.348 58.100 -0.431 0.000 1.144 181 Y CB 0.280 38.235 38.460 -0.842 0.000 0.995 181 Y HN 0.168 nan 8.280 nan 0.000 0.513 182 E N -1.175 119.030 120.200 0.007 0.000 2.307 182 E HA -0.013 4.339 4.350 0.004 0.000 0.195 182 E C 1.589 178.130 176.600 -0.097 0.000 0.975 182 E CA 0.555 56.972 56.400 0.027 0.000 0.878 182 E CB 0.408 30.193 29.700 0.142 0.000 0.845 182 E HN 0.383 nan 8.360 nan 0.000 0.488 183 I N 0.063 120.493 120.570 -0.235 0.000 3.194 183 I HA 0.099 4.271 4.170 0.004 0.000 0.271 183 I C 1.999 177.881 176.117 -0.392 0.000 1.150 183 I CA 0.583 61.700 61.300 -0.305 0.000 1.440 183 I CB -0.690 37.084 38.000 -0.376 0.000 1.276 183 I HN -0.099 nan 8.210 nan 0.000 0.457 184 A N 0.596 123.070 122.820 -0.576 0.000 2.275 184 A HA 0.053 4.376 4.320 0.004 0.000 0.212 184 A C 0.919 178.353 177.584 -0.250 0.000 1.201 184 A CA 0.354 52.138 52.037 -0.420 0.000 0.843 184 A CB -0.666 18.039 19.000 -0.492 0.000 0.873 184 A HN 0.529 nan 8.150 nan 0.000 0.492 185 N N -0.495 118.044 118.700 -0.268 0.000 2.740 185 N HA -0.156 4.586 4.740 0.004 0.000 0.248 185 N C -0.633 174.729 175.510 -0.246 0.000 1.062 185 N CA 1.033 53.932 53.050 -0.251 0.000 0.704 185 N CB -1.584 36.797 38.487 -0.176 0.000 0.968 185 N HN 0.193 nan 8.380 nan 0.000 0.547 186 S N -0.263 115.270 115.700 -0.277 0.000 2.204 186 S HA 0.269 4.742 4.470 0.004 0.000 0.178 186 S C -1.574 172.845 174.600 -0.302 0.000 1.493 186 S CA -0.610 57.443 58.200 -0.245 0.000 1.266 186 S CB 1.519 64.609 63.200 -0.183 0.000 1.232 186 S HN 0.277 nan 8.310 nan 0.000 0.406 187 P HA -0.135 nan 4.420 nan 0.000 0.217 187 P C 1.020 178.193 177.300 -0.211 0.000 1.150 187 P CA 1.175 64.021 63.100 -0.424 0.000 0.832 187 P CB 0.329 31.694 31.700 -0.559 0.000 0.787 188 E N -0.035 120.058 120.200 -0.179 0.000 2.077 188 E HA -0.210 4.143 4.350 0.004 0.000 0.193 188 E C 2.155 178.669 176.600 -0.144 0.000 0.989 188 E CA 1.013 57.341 56.400 -0.121 0.000 0.800 188 E CB -0.288 29.348 29.700 -0.106 0.000 0.746 188 E HN 0.225 nan 8.360 nan 0.000 0.452 189 E N 0.993 121.051 120.200 -0.236 0.000 2.077 189 E HA -0.164 4.189 4.350 0.004 0.000 0.193 189 E C 1.860 178.292 176.600 -0.279 0.000 0.989 189 E CA 1.313 57.499 56.400 -0.356 0.000 0.800 189 E CB -0.198 29.095 29.700 -0.678 0.000 0.746 189 E HN 0.241 nan 8.360 nan 0.000 0.452 190 A N 0.462 123.168 122.820 -0.191 0.000 1.883 190 A HA -0.186 4.137 4.320 0.004 0.000 0.217 190 A C 2.347 179.999 177.584 0.113 0.000 1.186 190 A CA 1.749 53.769 52.037 -0.029 0.000 0.624 190 A CB -0.783 18.072 19.000 -0.241 0.000 0.822 190 A HN 0.358 nan 8.150 nan 0.000 0.444 191 I N -0.994 119.625 120.570 0.081 0.000 2.252 191 I HA -0.199 3.973 4.170 0.004 0.000 0.245 191 I C 2.838 179.020 176.117 0.108 0.000 1.102 191 I CA 1.457 62.872 61.300 0.191 0.000 1.385 191 I CB -0.247 37.843 38.000 0.150 0.000 1.064 191 I HN 0.393 nan 8.210 nan 0.000 0.414 192 S N 0.851 116.570 115.700 0.031 0.000 2.368 192 S HA -0.190 4.283 4.470 0.004 0.000 0.225 192 S C 2.009 176.630 174.600 0.036 0.000 1.030 192 S CA 1.434 59.643 58.200 0.015 0.000 0.999 192 S CB -0.324 62.857 63.200 -0.031 0.000 0.844 192 S HN 0.326 nan 8.310 nan 0.000 0.459 193 L N 1.815 123.056 121.223 0.029 0.000 2.056 193 L HA 0.148 4.490 4.340 0.004 0.000 0.207 193 L C 2.461 179.398 176.870 0.111 0.000 1.078 193 L CA 2.147 57.023 54.840 0.060 0.000 0.749 193 L CB -1.327 40.762 42.059 0.050 0.000 0.901 193 L HN 0.308 nan 8.230 nan 0.000 0.433 194 A N -0.527 122.384 122.820 0.153 0.000 1.902 194 A HA -0.264 4.059 4.320 0.004 0.000 0.217 194 A C 2.473 180.139 177.584 0.137 0.000 1.181 194 A CA 2.023 54.153 52.037 0.156 0.000 0.623 194 A CB -0.632 18.478 19.000 0.184 0.000 0.818 194 A HN 0.514 nan 8.150 nan 0.000 0.443 195 K N -0.463 120.002 120.400 0.108 0.000 2.026 195 K HA -0.158 4.165 4.320 0.004 0.000 0.208 195 K C 2.226 178.907 176.600 0.135 0.000 1.048 195 K CA 2.075 58.420 56.287 0.097 0.000 0.929 195 K CB -0.377 32.157 32.500 0.056 0.000 0.713 195 K HN 0.632 nan 8.250 nan 0.000 0.439 196 T N -1.710 112.905 114.554 0.102 0.000 2.788 196 T HA -0.100 4.252 4.350 0.004 0.000 0.268 196 T C 1.935 176.696 174.700 0.102 0.000 1.044 196 T CA 1.816 63.972 62.100 0.092 0.000 1.139 196 T CB -0.757 68.150 68.868 0.065 0.000 0.867 196 T HN 0.152 nan 8.240 nan 0.000 0.454 197 T N 1.433 116.055 114.554 0.113 0.000 2.708 197 T HA -0.003 4.350 4.350 0.004 0.000 0.266 197 T C 1.343 176.100 174.700 0.096 0.000 1.037 197 T CA 1.400 63.559 62.100 0.097 0.000 1.146 197 T CB -0.681 68.250 68.868 0.104 0.000 0.865 197 T HN 0.409 nan 8.240 nan 0.000 0.435 198 F N 2.391 122.346 119.950 0.010 0.000 2.095 198 F HA -0.162 4.367 4.527 0.003 0.000 0.298 198 F C 1.980 177.780 175.800 0.000 0.000 1.104 198 F CA 1.528 59.526 58.000 -0.004 0.000 1.232 198 F CB -0.322 38.671 39.000 -0.011 0.000 0.987 198 F HN 0.059 nan 8.300 nan 0.000 0.475 199 D N -0.050 120.490 120.400 0.233 0.000 2.144 199 D HA -0.180 4.463 4.640 0.004 0.000 0.200 199 D C 2.113 178.427 176.300 0.024 0.000 0.978 199 D CA 1.446 55.530 54.000 0.140 0.000 0.833 199 D CB -0.418 40.476 40.800 0.157 0.000 0.961 199 D HN 0.409 nan 8.370 nan 0.000 0.470 200 E N 0.529 120.742 120.200 0.022 0.000 2.106 200 E HA -0.064 4.289 4.350 0.004 0.000 0.192 200 E C 1.918 178.494 176.600 -0.040 0.000 0.984 200 E CA 1.072 57.475 56.400 0.004 0.000 0.806 200 E CB -0.072 29.639 29.700 0.019 0.000 0.750 200 E HN 0.178 nan 8.360 nan 0.000 0.458 201 A N 0.434 123.196 122.820 -0.096 0.000 1.898 201 A HA -0.171 4.151 4.320 0.004 0.000 0.216 201 A C 2.121 179.593 177.584 -0.186 0.000 1.181 201 A CA 1.543 53.488 52.037 -0.153 0.000 0.620 201 A CB -0.440 18.430 19.000 -0.216 0.000 0.819 201 A HN 0.246 nan 8.150 nan 0.000 0.442 202 M N -0.159 119.284 119.600 -0.262 0.000 2.082 202 M HA -0.214 4.268 4.480 0.004 0.000 0.258 202 M C 2.405 178.683 176.300 -0.037 0.000 1.069 202 M CA 1.828 57.010 55.300 -0.197 0.000 1.102 202 M CB -1.476 31.032 32.600 -0.152 0.000 1.336 202 M HN 0.495 nan 8.290 nan 0.000 0.404 203 A N -1.039 121.781 122.820 0.000 0.000 2.172 203 A HA -0.157 4.166 4.320 0.004 0.000 0.216 203 A C 1.774 179.446 177.584 0.148 0.000 1.154 203 A CA 1.954 54.036 52.037 0.075 0.000 0.701 203 A CB -0.662 18.372 19.000 0.056 0.000 0.789 203 A HN 0.524 nan 8.150 nan 0.000 0.465 204 D N -1.318 119.114 120.400 0.053 0.000 2.398 204 D HA 0.163 4.806 4.640 0.004 0.000 0.210 204 D C 1.508 177.754 176.300 -0.089 0.000 1.094 204 D CA -0.056 53.927 54.000 -0.029 0.000 0.839 204 D CB -0.090 40.676 40.800 -0.056 0.000 0.963 204 D HN 0.344 nan 8.370 nan 0.000 0.506 205 L N 0.625 121.854 121.223 0.009 0.000 2.191 205 L HA -0.156 4.187 4.340 0.004 0.000 0.212 205 L C 2.315 179.264 176.870 0.132 0.000 1.103 205 L CA 1.162 56.047 54.840 0.074 0.000 0.769 205 L CB -0.728 41.409 42.059 0.130 0.000 0.908 205 L HN 0.418 nan 8.230 nan 0.000 0.438 206 H N -1.081 118.043 119.070 0.091 0.000 2.518 206 H HA -0.109 4.450 4.556 0.004 0.000 0.289 206 H C 1.912 177.265 175.328 0.041 0.000 1.051 206 H CA 1.615 57.698 56.048 0.059 0.000 1.280 206 H CB -0.625 29.157 29.762 0.033 0.000 1.380 206 H HN 0.417 nan 8.280 nan 0.000 0.566 207 T N -0.892 113.384 114.554 -0.464 0.000 3.088 207 T HA 0.191 4.543 4.350 0.004 0.000 0.259 207 T C 1.016 175.655 174.700 -0.101 0.000 1.122 207 T CA -0.205 61.708 62.100 -0.311 0.000 1.095 207 T CB -0.194 68.456 68.868 -0.363 0.000 0.930 207 T HN 0.151 nan 8.240 nan 0.000 0.508 208 L N 2.752 123.955 121.223 -0.034 0.000 2.343 208 L HA 0.486 4.829 4.340 0.004 0.000 0.275 208 L C 0.937 177.825 176.870 0.030 0.000 1.056 208 L CA -1.082 53.770 54.840 0.020 0.000 0.804 208 L CB 1.435 43.546 42.059 0.087 0.000 1.203 208 L HN 0.263 nan 8.230 nan 0.000 0.440 209 S N 0.238 115.951 115.700 0.023 0.000 2.587 209 S HA -0.038 4.435 4.470 0.004 0.000 0.260 209 S C 0.920 175.541 174.600 0.036 0.000 1.353 209 S CA -0.140 58.069 58.200 0.015 0.000 0.995 209 S CB 1.053 64.261 63.200 0.012 0.000 0.912 209 S HN 0.725 nan 8.310 nan 0.000 0.568 210 E N 0.845 121.048 120.200 0.006 0.000 2.085 210 E HA -0.181 4.172 4.350 0.004 0.000 0.194 210 E C 1.202 177.848 176.600 0.076 0.000 0.994 210 E CA 2.128 58.535 56.400 0.013 0.000 0.801 210 E CB -0.576 29.113 29.700 -0.017 0.000 0.743 210 E HN 0.719 nan 8.360 nan 0.000 0.453 211 D N -0.519 119.911 120.400 0.051 0.000 2.117 211 D HA -0.067 4.575 4.640 0.004 0.000 0.198 211 D C 2.028 178.364 176.300 0.061 0.000 0.982 211 D CA 1.367 55.398 54.000 0.051 0.000 0.828 211 D CB -0.411 40.406 40.800 0.029 0.000 0.967 211 D HN 0.124 nan 8.370 nan 0.000 0.464 212 S N -0.233 115.503 115.700 0.060 0.000 2.368 212 S HA -0.169 4.303 4.470 0.004 0.000 0.224 212 S C 1.818 176.462 174.600 0.072 0.000 1.029 212 S CA 0.483 58.712 58.200 0.049 0.000 0.988 212 S CB -0.420 62.799 63.200 0.031 0.000 0.838 212 S HN 0.339 nan 8.310 nan 0.000 0.462 213 Y N 2.449 122.735 120.300 -0.024 0.000 2.114 213 Y HA -0.260 4.292 4.550 0.003 0.000 0.282 213 Y C 2.401 178.289 175.900 -0.019 0.000 1.165 213 Y CA 2.126 60.211 58.100 -0.025 0.000 1.148 213 Y CB -0.212 38.236 38.460 -0.019 0.000 0.972 213 Y HN 0.115 nan 8.280 nan 0.000 0.504 214 K N -0.044 120.449 120.400 0.155 0.000 2.026 214 K HA -0.211 4.112 4.320 0.004 0.000 0.208 214 K C 1.668 178.266 176.600 -0.003 0.000 1.048 214 K CA 2.009 58.339 56.287 0.072 0.000 0.929 214 K CB -0.251 32.299 32.500 0.082 0.000 0.713 214 K HN 0.321 nan 8.250 nan 0.000 0.439 215 D N 0.094 120.494 120.400 0.001 0.000 2.097 215 D HA -0.115 4.528 4.640 0.004 0.000 0.195 215 D C 2.032 178.304 176.300 -0.046 0.000 0.989 215 D CA 1.349 55.341 54.000 -0.013 0.000 0.827 215 D CB -0.262 40.536 40.800 -0.003 0.000 0.966 215 D HN 0.161 nan 8.370 nan 0.000 0.456 216 S N -0.004 115.646 115.700 -0.084 0.000 2.368 216 S HA -0.121 4.352 4.470 0.004 0.000 0.224 216 S C 2.204 176.701 174.600 -0.172 0.000 1.029 216 S CA 1.701 59.826 58.200 -0.126 0.000 0.988 216 S CB -0.421 62.684 63.200 -0.158 0.000 0.838 216 S HN 0.516 nan 8.310 nan 0.000 0.462 217 T N 1.132 115.540 114.554 -0.242 0.000 2.915 217 T HA 0.060 4.413 4.350 0.004 0.000 0.269 217 T C 1.762 176.397 174.700 -0.108 0.000 1.071 217 T CA 0.782 62.735 62.100 -0.245 0.000 1.132 217 T CB -0.586 68.073 68.868 -0.350 0.000 0.878 217 T HN 0.289 nan 8.240 nan 0.000 0.479 218 L N 0.294 121.475 121.223 -0.069 0.000 2.042 218 L HA 0.042 4.384 4.340 0.004 0.000 0.210 218 L C 2.440 179.298 176.870 -0.020 0.000 1.076 218 L CA 1.606 56.429 54.840 -0.029 0.000 0.749 218 L CB -0.296 41.755 42.059 -0.013 0.000 0.893 218 L HN 0.265 nan 8.230 nan 0.000 0.432 219 I N -0.896 119.658 120.570 -0.026 0.000 2.500 219 I HA -0.265 3.907 4.170 0.004 0.000 0.252 219 I C 2.456 178.576 176.117 0.005 0.000 1.142 219 I CA 1.003 62.297 61.300 -0.009 0.000 1.451 219 I CB -0.212 37.784 38.000 -0.006 0.000 1.093 219 I HN 0.278 nan 8.210 nan 0.000 0.430 220 M N 0.064 119.653 119.600 -0.019 0.000 2.149 220 M HA -0.261 4.221 4.480 0.004 0.000 0.261 220 M C 2.384 178.792 176.300 0.181 0.000 1.064 220 M CA 1.743 57.071 55.300 0.047 0.000 1.102 220 M CB -0.391 32.104 32.600 -0.175 0.000 1.369 220 M HN 0.162 nan 8.290 nan 0.000 0.408 221 Q N 0.974 120.826 119.800 0.087 0.000 2.170 221 Q HA -0.092 4.251 4.340 0.004 0.000 0.203 221 Q C 1.701 177.705 176.000 0.008 0.000 0.976 221 Q CA 1.611 57.455 55.803 0.067 0.000 0.858 221 Q CB -0.385 28.368 28.738 0.024 0.000 0.907 221 Q HN 0.566 nan 8.270 nan 0.000 0.433 222 L N -0.600 120.619 121.223 -0.007 0.000 2.046 222 L HA -0.172 4.171 4.340 0.004 0.000 0.208 222 L C 2.288 179.102 176.870 -0.093 0.000 1.077 222 L CA 0.894 55.702 54.840 -0.054 0.000 0.747 222 L CB -0.549 41.489 42.059 -0.035 0.000 0.896 222 L HN 0.247 nan 8.230 nan 0.000 0.432 223 L N -0.373 120.835 121.223 -0.025 0.000 2.012 223 L HA -0.237 4.105 4.340 0.004 0.000 0.210 223 L C 2.864 179.644 176.870 -0.151 0.000 1.073 223 L CA 1.171 55.987 54.840 -0.039 0.000 0.748 223 L CB -0.466 41.670 42.059 0.128 0.000 0.891 223 L HN 0.224 nan 8.230 nan 0.000 0.431 224 R N 0.542 120.964 120.500 -0.129 0.000 2.081 224 R HA -0.169 4.174 4.340 0.004 0.000 0.235 224 R C 1.839 177.988 176.300 -0.252 0.000 1.131 224 R CA 1.806 57.746 56.100 -0.267 0.000 0.960 224 R CB -0.649 29.507 30.300 -0.241 0.000 0.856 224 R HN 0.302 nan 8.270 nan 0.000 0.436 225 D N 0.043 120.317 120.400 -0.210 0.000 2.123 225 D HA -0.143 4.500 4.640 0.004 0.000 0.196 225 D C 1.397 177.466 176.300 -0.384 0.000 0.992 225 D CA 1.181 55.040 54.000 -0.235 0.000 0.833 225 D CB -0.364 40.330 40.800 -0.178 0.000 0.954 225 D HN 0.253 nan 8.370 nan 0.000 0.455 226 N N 0.462 118.838 118.700 -0.539 0.000 2.142 226 N HA -0.056 4.686 4.740 0.004 0.000 0.186 226 N C 2.117 176.977 175.510 -1.084 0.000 1.023 226 N CA 0.295 52.700 53.050 -1.075 0.000 0.852 226 N CB -0.467 37.196 38.487 -1.374 0.000 0.998 226 N HN 0.224 nan 8.380 nan 0.000 0.424 227 L N 0.574 121.447 121.223 -0.582 0.000 2.042 227 L HA -0.188 4.154 4.340 0.004 0.000 0.210 227 L C 2.099 178.848 176.870 -0.202 0.000 1.076 227 L CA 1.218 55.896 54.840 -0.270 0.000 0.749 227 L CB -0.778 41.165 42.059 -0.194 0.000 0.893 227 L HN 0.188 nan 8.230 nan 0.000 0.432 228 T N 0.033 114.443 114.554 -0.240 0.000 2.746 228 T HA -0.159 4.194 4.350 0.004 0.000 0.267 228 T C 1.932 176.548 174.700 -0.140 0.000 1.039 228 T CA 1.160 63.164 62.100 -0.159 0.000 1.142 228 T CB -0.220 68.557 68.868 -0.151 0.000 0.866 228 T HN 0.206 nan 8.240 nan 0.000 0.444 229 L N -0.903 120.173 121.223 -0.244 0.000 2.141 229 L HA -0.049 4.293 4.340 0.004 0.000 0.209 229 L C 2.234 179.121 176.870 0.028 0.000 1.094 229 L CA 0.994 55.732 54.840 -0.169 0.000 0.763 229 L CB -0.285 41.577 42.059 -0.328 0.000 0.908 229 L HN 0.388 nan 8.230 nan 0.000 0.437 230 W N -0.483 120.739 121.300 -0.129 0.000 2.996 230 W HA 0.146 4.810 4.660 0.008 0.000 0.270 230 W C 1.370 177.890 176.519 0.002 0.000 1.280 230 W CA 0.195 57.488 57.345 -0.087 0.000 1.549 230 W CB -0.742 28.620 29.460 -0.164 0.000 1.079 230 W HN 0.097 nan 8.180 nan 0.000 0.629 231 T N 0.000 114.659 114.554 0.175 0.000 3.816 231 T HA 0.000 4.353 4.350 0.004 0.000 0.228 231 T CA 0.000 62.164 62.100 0.106 0.000 1.349 231 T CB 0.000 68.915 68.868 0.078 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658