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 1ho1_1_C DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEKRQEV DATA SEQUENCE TTEGGLDVAG QRDKMRDACK RLADAGIQVS LFIDADEEQI KAAAEVGAPF DATA SEQUENCE IEIHTGCYAD AKTDAEQAQE LARIAKAATF AASLGLKVNA GHGLTYHNVK DATA SEQUENCE AIAAIPEMHE LNIGHAIIGR AVMTGLKDAV AEMKRLMLEA RG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.048 52.037 0.018 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 E N 0.575 120.765 120.200 -0.016 0.000 2.373 3 E HA 0.486 4.834 4.350 -0.003 0.000 0.263 3 E C -0.264 176.300 176.600 -0.061 0.000 1.073 3 E CA -0.381 56.002 56.400 -0.028 0.000 0.894 3 E CB 0.662 30.349 29.700 -0.022 0.000 1.008 3 E HN 0.583 nan 8.360 nan 0.000 0.420 4 L N 4.315 125.504 121.223 -0.056 0.000 2.540 4 L HA 0.050 4.388 4.340 -0.003 0.000 0.276 4 L C -0.428 176.383 176.870 -0.098 0.000 1.212 4 L CA 0.177 54.970 54.840 -0.079 0.000 0.893 4 L CB 0.082 42.112 42.059 -0.049 0.000 1.138 4 L HN 0.548 nan 8.230 nan 0.000 0.491 5 L N 5.432 126.564 121.223 -0.152 0.000 2.375 5 L HA 0.461 4.800 4.340 -0.003 0.000 0.268 5 L C -0.291 176.526 176.870 -0.088 0.000 1.058 5 L CA -0.601 54.162 54.840 -0.129 0.000 0.803 5 L CB 1.669 43.612 42.059 -0.192 0.000 1.212 5 L HN 0.524 nan 8.230 nan 0.000 0.451 6 L N 1.217 122.402 121.223 -0.063 0.000 2.343 6 L HA 0.609 4.947 4.340 -0.003 0.000 0.278 6 L C -0.258 176.586 176.870 -0.044 0.000 0.996 6 L CA -0.255 54.555 54.840 -0.050 0.000 0.831 6 L CB 1.536 43.571 42.059 -0.040 0.000 1.232 6 L HN 0.696 nan 8.230 nan 0.000 0.413 7 G N 4.157 112.929 108.800 -0.047 0.000 2.343 7 G HA2 0.527 4.486 3.960 -0.003 0.000 0.319 7 G HA3 0.527 4.486 3.960 -0.003 0.000 0.319 7 G C -1.052 173.822 174.900 -0.042 0.000 1.126 7 G CA -0.309 44.766 45.100 -0.041 0.000 0.889 7 G HN 0.367 nan 8.290 nan 0.000 0.457 8 V N 3.496 123.388 119.914 -0.037 0.000 2.370 8 V HA 0.253 4.371 4.120 -0.003 0.000 0.283 8 V C -0.106 175.957 176.094 -0.052 0.000 1.023 8 V CA -1.221 61.054 62.300 -0.042 0.000 0.857 8 V CB 1.410 33.216 31.823 -0.029 0.000 0.985 8 V HN 0.752 nan 8.190 nan 0.000 0.443 9 N N 5.173 123.830 118.700 -0.071 0.000 2.408 9 N HA 0.256 4.994 4.740 -0.003 0.000 0.257 9 N C 0.479 175.920 175.510 -0.115 0.000 1.064 9 N CA -0.384 52.609 53.050 -0.096 0.000 0.952 9 N CB 1.371 39.784 38.487 -0.123 0.000 1.093 9 N HN 0.764 nan 8.380 nan 0.000 0.490 10 I N -0.181 120.329 120.570 -0.099 0.000 3.891 10 I HA 0.229 4.397 4.170 -0.003 0.000 0.331 10 I C 0.299 176.342 176.117 -0.125 0.000 1.406 10 I CA -0.378 60.871 61.300 -0.084 0.000 1.139 10 I CB 0.153 38.127 38.000 -0.043 0.000 1.056 10 I HN 0.116 nan 8.210 nan 0.000 0.399 11 D N 1.916 122.168 120.400 -0.246 0.000 2.133 11 D HA -0.226 4.412 4.640 -0.003 0.000 0.192 11 D C 1.752 177.906 176.300 -0.244 0.000 1.001 11 D CA 1.769 55.502 54.000 -0.446 0.000 0.844 11 D CB -0.324 39.978 40.800 -0.830 0.000 0.944 11 D HN 0.503 nan 8.370 nan 0.000 0.447 12 H N -0.158 118.809 119.070 -0.172 0.000 2.561 12 H HA 0.015 4.569 4.556 -0.003 0.000 0.278 12 H C 1.956 177.274 175.328 -0.017 0.000 1.014 12 H CA 0.046 56.059 56.048 -0.058 0.000 1.211 12 H CB -0.002 29.786 29.762 0.043 0.000 1.365 12 H HN 0.189 nan 8.280 nan 0.000 0.594 13 I N 0.124 120.743 120.570 0.082 0.000 2.286 13 I HA -0.119 4.049 4.170 -0.003 0.000 0.245 13 I C 2.445 178.598 176.117 0.059 0.000 1.104 13 I CA 1.015 62.354 61.300 0.065 0.000 1.397 13 I CB -1.174 36.851 38.000 0.042 0.000 1.072 13 I HN 0.151 nan 8.210 nan 0.000 0.417 14 A N 0.814 123.662 122.820 0.047 0.000 1.969 14 A HA -0.177 4.142 4.320 -0.003 0.000 0.218 14 A C 2.410 180.048 177.584 0.091 0.000 1.169 14 A CA 2.101 54.176 52.037 0.064 0.000 0.635 14 A CB -0.994 18.056 19.000 0.082 0.000 0.810 14 A HN 0.543 nan 8.150 nan 0.000 0.445 15 T N -2.096 112.528 114.554 0.117 0.000 2.821 15 T HA -0.104 4.245 4.350 -0.003 0.000 0.267 15 T C 1.715 176.440 174.700 0.042 0.000 1.046 15 T CA 1.505 63.667 62.100 0.103 0.000 1.139 15 T CB -0.423 68.493 68.868 0.080 0.000 0.871 15 T HN 0.100 nan 8.240 nan 0.000 0.454 16 L N 1.102 122.351 121.223 0.042 0.000 2.046 16 L HA 0.143 4.481 4.340 -0.003 0.000 0.208 16 L C 3.006 179.880 176.870 0.007 0.000 1.077 16 L CA 1.617 56.474 54.840 0.030 0.000 0.747 16 L CB -0.717 41.372 42.059 0.051 0.000 0.896 16 L HN 0.296 nan 8.230 nan 0.000 0.432 17 R N -0.493 120.007 120.500 0.001 0.000 2.070 17 R HA -0.165 4.173 4.340 -0.003 0.000 0.232 17 R C 1.960 178.219 176.300 -0.068 0.000 1.138 17 R CA 1.806 57.872 56.100 -0.056 0.000 0.936 17 R CB -0.230 30.047 30.300 -0.037 0.000 0.839 17 R HN 0.343 nan 8.270 nan 0.000 0.429 18 N N 0.768 119.453 118.700 -0.024 0.000 2.364 18 N HA -0.123 4.615 4.740 -0.003 0.000 0.183 18 N C 1.366 176.858 175.510 -0.030 0.000 1.022 18 N CA 1.214 54.249 53.050 -0.025 0.000 0.883 18 N CB -0.305 38.184 38.487 0.003 0.000 0.965 18 N HN 0.359 nan 8.380 nan 0.000 0.438 19 A N -0.114 122.692 122.820 -0.024 0.000 2.125 19 A HA -0.047 4.272 4.320 -0.003 0.000 0.219 19 A C 2.206 179.771 177.584 -0.031 0.000 1.156 19 A CA 1.421 53.445 52.037 -0.021 0.000 0.671 19 A CB -0.120 18.873 19.000 -0.011 0.000 0.794 19 A HN 0.162 nan 8.150 nan 0.000 0.459 20 R N -2.987 117.480 120.500 -0.055 0.000 2.517 20 R HA 0.279 4.617 4.340 -0.003 0.000 0.265 20 R C 1.034 177.284 176.300 -0.082 0.000 0.921 20 R CA 1.065 57.127 56.100 -0.063 0.000 1.054 20 R CB 0.332 30.587 30.300 -0.074 0.000 1.340 20 R HN 0.740 nan 8.270 nan 0.000 0.551 21 G N 0.687 109.430 108.800 -0.095 0.000 2.143 21 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.249 21 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.249 21 G C 0.287 175.113 174.900 -0.124 0.000 0.981 21 G CA 0.756 45.803 45.100 -0.088 0.000 0.665 21 G HN 0.557 nan 8.290 nan 0.000 0.528 22 T N -3.226 111.191 114.554 -0.229 0.000 2.888 22 T HA 0.772 5.121 4.350 -0.003 0.000 0.283 22 T C 1.633 176.164 174.700 -0.281 0.000 1.013 22 T CA 0.436 62.353 62.100 -0.305 0.000 0.938 22 T CB 1.580 70.040 68.868 -0.679 0.000 1.298 22 T HN 1.224 nan 8.240 nan 0.000 0.580 23 A N -0.464 122.221 122.820 -0.225 0.000 2.132 23 A HA 0.323 4.641 4.320 -0.003 0.000 0.213 23 A C 0.499 178.051 177.584 -0.054 0.000 1.154 23 A CA -0.003 51.987 52.037 -0.078 0.000 0.753 23 A CB -0.804 18.218 19.000 0.037 0.000 0.826 23 A HN 0.832 nan 8.150 nan 0.000 0.469 24 Y N -1.085 119.229 120.300 0.023 0.000 2.457 24 Y HA 0.747 5.295 4.550 -0.003 0.000 0.333 24 Y C -2.902 173.013 175.900 0.026 0.000 1.119 24 Y CA -4.245 53.870 58.100 0.025 0.000 1.143 24 Y CB 0.445 38.918 38.460 0.022 0.000 1.230 24 Y HN -0.104 nan 8.280 nan 0.000 0.469 25 P HA 0.084 nan 4.420 nan 0.000 0.276 25 P C -1.083 176.284 177.300 0.112 0.000 1.244 25 P CA -0.143 63.072 63.100 0.192 0.000 0.801 25 P CB 1.435 33.222 31.700 0.145 0.000 1.006 26 D N 1.715 122.182 120.400 0.113 0.000 2.233 26 D HA 0.220 4.858 4.640 -0.003 0.000 0.240 26 D C -1.721 174.622 176.300 0.072 0.000 1.074 26 D CA -2.336 51.714 54.000 0.084 0.000 0.838 26 D CB 1.384 42.241 40.800 0.095 0.000 1.124 26 D HN 0.032 nan 8.370 nan 0.000 0.475 27 P HA -0.125 nan 4.420 nan 0.000 0.219 27 P C 1.541 178.857 177.300 0.026 0.000 1.146 27 P CA 0.489 63.607 63.100 0.031 0.000 0.808 27 P CB 0.483 32.193 31.700 0.016 0.000 0.779 28 V N -0.163 119.776 119.914 0.042 0.000 2.343 28 V HA -0.282 3.836 4.120 -0.003 0.000 0.247 28 V C 2.652 178.826 176.094 0.134 0.000 1.051 28 V CA 1.947 64.272 62.300 0.042 0.000 1.036 28 V CB -1.152 30.723 31.823 0.085 0.000 0.654 28 V HN 0.214 nan 8.190 nan 0.000 0.451 29 Q N -0.042 119.863 119.800 0.175 0.000 2.046 29 Q HA -0.199 4.140 4.340 -0.003 0.000 0.200 29 Q C 2.291 178.402 176.000 0.185 0.000 0.975 29 Q CA 1.925 57.866 55.803 0.230 0.000 0.836 29 Q CB -0.302 28.522 28.738 0.143 0.000 0.896 29 Q HN 0.610 nan 8.270 nan 0.000 0.428 30 A N 0.830 123.713 122.820 0.104 0.000 1.940 30 A HA -0.168 4.150 4.320 -0.003 0.000 0.219 30 A C 2.271 179.884 177.584 0.047 0.000 1.176 30 A CA 1.786 53.865 52.037 0.070 0.000 0.631 30 A CB -0.971 18.055 19.000 0.044 0.000 0.814 30 A HN 0.579 nan 8.150 nan 0.000 0.446 31 A N -1.151 121.667 122.820 -0.003 0.000 1.902 31 A HA -0.017 4.302 4.320 -0.003 0.000 0.217 31 A C 2.007 179.548 177.584 -0.072 0.000 1.181 31 A CA 1.435 53.421 52.037 -0.086 0.000 0.623 31 A CB -0.755 18.125 19.000 -0.199 0.000 0.818 31 A HN 0.499 nan 8.150 nan 0.000 0.443 32 F N -0.054 119.902 119.950 0.009 0.000 2.102 32 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 32 F C 2.225 178.029 175.800 0.006 0.000 1.105 32 F CA 1.527 59.531 58.000 0.007 0.000 1.239 32 F CB -0.334 38.670 39.000 0.008 0.000 0.991 32 F HN 0.120 nan 8.300 nan 0.000 0.474 33 I N -0.095 120.601 120.570 0.210 0.000 2.127 33 I HA -0.377 3.792 4.170 -0.003 0.000 0.241 33 I C 2.663 178.828 176.117 0.079 0.000 1.075 33 I CA 1.374 62.745 61.300 0.118 0.000 1.334 33 I CB -0.779 37.274 38.000 0.088 0.000 1.040 33 I HN 0.133 nan 8.210 nan 0.000 0.405 34 A N 0.327 123.182 122.820 0.058 0.000 1.877 34 A HA -0.231 4.088 4.320 -0.003 0.000 0.216 34 A C 2.180 179.780 177.584 0.027 0.000 1.186 34 A CA 1.742 53.799 52.037 0.032 0.000 0.620 34 A CB -0.662 18.345 19.000 0.011 0.000 0.822 34 A HN 0.477 nan 8.150 nan 0.000 0.443 35 E N -0.571 119.645 120.200 0.027 0.000 2.265 35 E HA -0.181 4.167 4.350 -0.003 0.000 0.196 35 E C 1.628 178.253 176.600 0.041 0.000 0.996 35 E CA 1.059 57.472 56.400 0.021 0.000 0.832 35 E CB -0.097 29.606 29.700 0.006 0.000 0.756 35 E HN 0.734 nan 8.360 nan 0.000 0.491 36 Q N -0.993 118.844 119.800 0.062 0.000 2.282 36 Q HA 0.208 4.546 4.340 -0.003 0.000 0.206 36 Q C 0.927 176.950 176.000 0.038 0.000 0.878 36 Q CA 0.070 55.906 55.803 0.055 0.000 0.944 36 Q CB 1.054 29.835 28.738 0.072 0.000 1.100 36 Q HN 0.116 nan 8.270 nan 0.000 0.509 37 A N -0.811 122.030 122.820 0.035 0.000 2.545 37 A HA 0.553 4.871 4.320 -0.003 0.000 0.263 37 A C 1.090 178.688 177.584 0.022 0.000 1.202 37 A CA 0.452 52.506 52.037 0.028 0.000 0.959 37 A CB 0.608 19.628 19.000 0.033 0.000 1.124 37 A HN 0.304 nan 8.150 nan 0.000 0.543 38 G N -1.757 107.053 108.800 0.017 0.000 2.425 38 G HA2 0.278 4.237 3.960 -0.003 0.000 0.177 38 G HA3 0.278 4.237 3.960 -0.003 0.000 0.177 38 G C 0.367 175.268 174.900 0.000 0.000 0.999 38 G CA -0.012 45.093 45.100 0.009 0.000 0.723 38 G HN 1.364 nan 8.290 nan 0.000 0.491 39 A N 0.580 123.401 122.820 0.001 0.000 2.401 39 A HA 0.600 4.918 4.320 -0.003 0.000 0.259 39 A C 0.759 178.338 177.584 -0.009 0.000 1.103 39 A CA 0.472 52.505 52.037 -0.008 0.000 0.789 39 A CB 0.392 19.387 19.000 -0.009 0.000 1.035 39 A HN 0.132 nan 8.150 nan 0.000 0.491 40 D N 1.242 121.634 120.400 -0.015 0.000 2.379 40 D HA 0.250 4.889 4.640 -0.003 0.000 0.208 40 D C 0.697 176.998 176.300 0.002 0.000 1.065 40 D CA 1.243 55.237 54.000 -0.010 0.000 0.848 40 D CB 0.813 41.602 40.800 -0.020 0.000 0.949 40 D HN 0.732 nan 8.370 nan 0.000 0.509 41 G N 0.281 109.080 108.800 -0.000 0.000 2.601 41 G HA2 0.460 4.419 3.960 -0.003 0.000 0.291 41 G HA3 0.460 4.419 3.960 -0.003 0.000 0.291 41 G C -1.687 173.210 174.900 -0.004 0.000 1.456 41 G CA -0.510 44.600 45.100 0.016 0.000 0.804 41 G HN -0.103 nan 8.290 nan 0.000 0.499 42 I N 0.967 121.535 120.570 -0.004 0.000 2.465 42 I HA 0.504 4.673 4.170 -0.003 0.000 0.291 42 I C -0.121 175.990 176.117 -0.011 0.000 1.014 42 I CA -0.543 60.744 61.300 -0.022 0.000 1.093 42 I CB 1.674 39.645 38.000 -0.047 0.000 1.267 42 I HN 0.347 nan 8.210 nan 0.000 0.431 43 T N 5.899 120.438 114.554 -0.025 0.000 2.823 43 T HA 0.695 5.043 4.350 -0.003 0.000 0.279 43 T C -0.318 174.366 174.700 -0.026 0.000 0.998 43 T CA -0.530 61.557 62.100 -0.023 0.000 0.994 43 T CB 1.985 70.828 68.868 -0.041 0.000 0.960 43 T HN 0.446 nan 8.240 nan 0.000 0.448 44 V N 0.965 120.879 119.914 -0.001 0.000 2.686 44 V HA 0.527 4.645 4.120 -0.003 0.000 0.306 44 V C -0.875 175.276 176.094 0.096 0.000 1.065 44 V CA -1.018 61.297 62.300 0.024 0.000 0.894 44 V CB 1.720 33.558 31.823 0.024 0.000 1.004 44 V HN 1.050 nan 8.190 nan 0.000 0.424 45 H N 4.974 124.052 119.070 0.014 0.000 2.597 45 H HA 0.527 5.081 4.556 -0.003 0.000 0.303 45 H C -0.879 174.517 175.328 0.114 0.000 1.057 45 H CA -0.893 55.188 56.048 0.055 0.000 1.261 45 H CB 1.465 31.270 29.762 0.073 0.000 1.397 45 H HN 0.809 nan 8.280 nan 0.000 0.461 46 L N 7.212 128.610 121.223 0.292 0.000 2.295 46 L HA 0.288 4.626 4.340 -0.003 0.000 0.288 46 L C -0.101 176.816 176.870 0.079 0.000 1.079 46 L CA -0.249 54.669 54.840 0.129 0.000 0.830 46 L CB -0.019 42.093 42.059 0.089 0.000 1.200 46 L HN 0.750 nan 8.230 nan 0.000 0.438 47 R N 2.823 123.245 120.500 -0.130 0.000 2.528 47 R HA 0.121 4.459 4.340 -0.003 0.000 0.271 47 R C 0.801 177.037 176.300 -0.106 0.000 1.056 47 R CA -0.502 55.472 56.100 -0.210 0.000 1.117 47 R CB 1.120 31.165 30.300 -0.426 0.000 1.085 47 R HN 0.601 nan 8.270 nan 0.000 0.530 48 E N 1.008 121.164 120.200 -0.074 0.000 2.051 48 E HA -0.223 4.126 4.350 -0.003 0.000 0.192 48 E C 0.908 177.468 176.600 -0.067 0.000 0.991 48 E CA 1.777 58.148 56.400 -0.048 0.000 0.799 48 E CB 0.023 29.705 29.700 -0.031 0.000 0.748 48 E HN 0.634 nan 8.360 nan 0.000 0.449 49 D N -0.068 120.274 120.400 -0.096 0.000 2.363 49 D HA -0.111 4.527 4.640 -0.003 0.000 0.226 49 D C -0.033 176.200 176.300 -0.112 0.000 1.020 49 D CA 0.088 54.031 54.000 -0.095 0.000 0.892 49 D CB 0.007 40.747 40.800 -0.101 0.000 0.900 49 D HN -0.124 nan 8.370 nan 0.000 0.531 50 R N 0.192 120.615 120.500 -0.129 0.000 3.387 50 R HA -0.249 4.089 4.340 -0.003 0.000 0.254 50 R C 1.261 177.474 176.300 -0.144 0.000 1.006 50 R CA 0.632 56.661 56.100 -0.118 0.000 0.677 50 R CB -2.371 27.892 30.300 -0.061 0.000 1.063 50 R HN 0.486 nan 8.270 nan 0.000 0.453 51 R N 0.675 121.023 120.500 -0.254 0.000 2.096 51 R HA -0.185 4.153 4.340 -0.003 0.000 0.235 51 R C 1.285 177.497 176.300 -0.145 0.000 1.127 51 R CA 2.394 58.351 56.100 -0.239 0.000 0.968 51 R CB 0.134 30.235 30.300 -0.332 0.000 0.861 51 R HN 0.713 nan 8.270 nan 0.000 0.440 52 H N -1.676 117.370 119.070 -0.040 0.000 3.287 52 H HA 0.295 4.850 4.556 -0.003 0.000 0.151 52 H C 0.539 175.858 175.328 -0.014 0.000 1.116 52 H CA -0.718 55.322 56.048 -0.013 0.000 1.132 52 H CB -0.329 29.449 29.762 0.026 0.000 1.219 52 H HN -0.145 nan 8.280 nan 0.000 0.361 53 I N 3.786 124.610 120.570 0.424 0.000 2.710 53 I HA 0.119 4.288 4.170 -0.003 0.000 0.286 53 I C 0.809 176.978 176.117 0.086 0.000 1.181 53 I CA 0.616 62.030 61.300 0.191 0.000 1.430 53 I CB 0.427 38.538 38.000 0.187 0.000 1.367 53 I HN 0.757 nan 8.210 nan 0.000 0.577 54 T N 1.301 115.884 114.554 0.049 0.000 2.927 54 T HA 0.339 4.688 4.350 -0.003 0.000 0.286 54 T C 0.808 175.519 174.700 0.019 0.000 1.040 54 T CA -0.780 61.332 62.100 0.021 0.000 1.010 54 T CB 1.906 70.782 68.868 0.012 0.000 1.177 54 T HN 0.513 nan 8.240 nan 0.000 0.546 55 D N -0.131 120.275 120.400 0.010 0.000 2.178 55 D HA -0.128 4.510 4.640 -0.003 0.000 0.201 55 D C 2.083 178.389 176.300 0.011 0.000 0.980 55 D CA 0.690 54.696 54.000 0.010 0.000 0.842 55 D CB -0.011 40.792 40.800 0.005 0.000 0.948 55 D HN 0.452 nan 8.370 nan 0.000 0.472 56 R N 1.610 122.116 120.500 0.010 0.000 2.081 56 R HA -0.143 4.195 4.340 -0.003 0.000 0.235 56 R C 1.220 177.528 176.300 0.014 0.000 1.131 56 R CA 1.342 57.449 56.100 0.011 0.000 0.960 56 R CB -0.376 29.931 30.300 0.011 0.000 0.856 56 R HN 0.081 nan 8.270 nan 0.000 0.436 57 D N 0.307 120.717 120.400 0.016 0.000 2.097 57 D HA -0.124 4.515 4.640 -0.003 0.000 0.195 57 D C 2.070 178.375 176.300 0.008 0.000 0.989 57 D CA 1.400 55.409 54.000 0.016 0.000 0.827 57 D CB -0.275 40.539 40.800 0.023 0.000 0.966 57 D HN 0.088 nan 8.370 nan 0.000 0.456 58 V N 1.084 121.006 119.914 0.013 0.000 2.295 58 V HA -0.246 3.873 4.120 -0.003 0.000 0.246 58 V C 2.600 178.696 176.094 0.002 0.000 1.049 58 V CA 1.801 64.106 62.300 0.008 0.000 1.024 58 V CB -0.497 31.335 31.823 0.015 0.000 0.648 58 V HN 0.133 nan 8.190 nan 0.000 0.447 59 R N 0.002 120.505 120.500 0.005 0.000 2.091 59 R HA -0.143 4.195 4.340 -0.003 0.000 0.238 59 R C 2.220 178.521 176.300 0.002 0.000 1.136 59 R CA 1.948 58.051 56.100 0.004 0.000 0.959 59 R CB -0.284 30.020 30.300 0.007 0.000 0.856 59 R HN 0.490 nan 8.270 nan 0.000 0.437 60 I N 0.380 120.952 120.570 0.004 0.000 2.233 60 I HA -0.228 3.940 4.170 -0.003 0.000 0.243 60 I C 1.946 178.054 176.117 -0.015 0.000 1.093 60 I CA 0.432 61.736 61.300 0.006 0.000 1.380 60 I CB -0.238 37.774 38.000 0.019 0.000 1.067 60 I HN 0.186 nan 8.210 nan 0.000 0.413 61 L N 0.852 122.057 121.223 -0.029 0.000 2.043 61 L HA -0.226 4.112 4.340 -0.003 0.000 0.212 61 L C 2.573 179.406 176.870 -0.063 0.000 1.075 61 L CA 1.717 56.517 54.840 -0.066 0.000 0.752 61 L CB -1.174 40.852 42.059 -0.054 0.000 0.891 61 L HN 0.170 nan 8.230 nan 0.000 0.432 62 R N -0.414 120.066 120.500 -0.034 0.000 2.159 62 R HA -0.156 4.182 4.340 -0.003 0.000 0.237 62 R C 2.116 178.399 176.300 -0.028 0.000 1.131 62 R CA 1.408 57.492 56.100 -0.028 0.000 0.982 62 R CB -0.115 30.177 30.300 -0.013 0.000 0.868 62 R HN 0.533 nan 8.270 nan 0.000 0.453 63 Q N -1.955 117.832 119.800 -0.022 0.000 2.376 63 Q HA 0.046 4.384 4.340 -0.003 0.000 0.206 63 Q C 1.322 177.317 176.000 -0.009 0.000 0.921 63 Q CA 1.343 57.141 55.803 -0.007 0.000 0.911 63 Q CB 0.778 29.522 28.738 0.010 0.000 1.032 63 Q HN 0.503 nan 8.270 nan 0.000 0.510 64 T N -2.244 112.279 114.554 -0.052 0.000 3.015 64 T HA 0.222 4.571 4.350 -0.003 0.000 0.250 64 T C 0.764 175.296 174.700 -0.280 0.000 1.057 64 T CA -0.306 61.732 62.100 -0.103 0.000 1.066 64 T CB 0.012 68.802 68.868 -0.131 0.000 0.959 64 T HN -0.016 nan 8.240 nan 0.000 0.488 65 L N 2.563 123.640 121.223 -0.242 0.000 2.540 65 L HA 0.162 4.500 4.340 -0.003 0.000 0.276 65 L C 1.415 178.205 176.870 -0.134 0.000 1.212 65 L CA 0.178 54.877 54.840 -0.235 0.000 0.893 65 L CB 0.485 42.457 42.059 -0.146 0.000 1.138 65 L HN 0.210 nan 8.230 nan 0.000 0.491 66 D N -0.022 120.313 120.400 -0.110 0.000 2.327 66 D HA -0.074 4.564 4.640 -0.003 0.000 0.205 66 D C 1.403 177.678 176.300 -0.042 0.000 0.989 66 D CA 0.999 54.982 54.000 -0.029 0.000 0.873 66 D CB 0.511 41.329 40.800 0.030 0.000 0.955 66 D HN 0.747 nan 8.370 nan 0.000 0.515 67 T N -2.208 112.310 114.554 -0.060 0.000 2.507 67 T HA 0.287 4.636 4.350 -0.003 0.000 0.180 67 T C 0.550 175.199 174.700 -0.086 0.000 0.681 67 T CA -0.544 61.520 62.100 -0.061 0.000 1.959 67 T CB 0.207 69.051 68.868 -0.040 0.000 2.896 67 T HN 0.075 nan 8.240 nan 0.000 0.391 68 R N 0.360 120.823 120.500 -0.063 0.000 2.707 68 R HA 0.582 4.921 4.340 -0.003 0.000 0.272 68 R C -1.305 175.009 176.300 0.023 0.000 1.011 68 R CA -0.971 55.093 56.100 -0.059 0.000 0.893 68 R CB 1.637 31.830 30.300 -0.178 0.000 1.233 68 R HN 0.688 nan 8.270 nan 0.000 0.464 69 M N 2.130 121.752 119.600 0.038 0.000 2.277 69 M HA 0.299 4.778 4.480 -0.003 0.000 0.350 69 M C -1.078 175.300 176.300 0.130 0.000 1.180 69 M CA -0.386 54.947 55.300 0.055 0.000 1.103 69 M CB 1.233 33.844 32.600 0.019 0.000 1.577 69 M HN 0.726 nan 8.290 nan 0.000 0.459 70 N N 5.200 123.966 118.700 0.110 0.000 2.518 70 N HA 0.313 5.051 4.740 -0.003 0.000 0.254 70 N C -1.960 173.577 175.510 0.046 0.000 0.979 70 N CA -0.427 52.697 53.050 0.124 0.000 0.930 70 N CB 1.041 39.567 38.487 0.065 0.000 1.152 70 N HN 0.844 nan 8.380 nan 0.000 0.505 71 L N 2.539 123.788 121.223 0.043 0.000 2.261 71 L HA 0.355 4.693 4.340 -0.003 0.000 0.289 71 L C 0.054 176.912 176.870 -0.021 0.000 1.059 71 L CA -0.371 54.480 54.840 0.018 0.000 0.816 71 L CB 0.419 42.491 42.059 0.021 0.000 1.191 71 L HN 0.587 nan 8.230 nan 0.000 0.431 72 E N 6.033 126.198 120.200 -0.059 0.000 2.283 72 E HA 0.533 4.881 4.350 -0.003 0.000 0.278 72 E C -0.542 175.947 176.600 -0.184 0.000 1.027 72 E CA -0.238 56.037 56.400 -0.209 0.000 0.843 72 E CB 1.244 30.725 29.700 -0.364 0.000 1.062 72 E HN 0.566 nan 8.360 nan 0.000 0.401 73 M N 0.259 119.727 119.600 -0.219 0.000 2.790 73 M HA 0.621 5.100 4.480 -0.003 0.000 0.272 73 M C -1.587 174.674 176.300 -0.066 0.000 1.168 73 M CA -1.054 54.209 55.300 -0.063 0.000 0.829 73 M CB 1.167 33.772 32.600 0.009 0.000 1.675 73 M HN 0.379 nan 8.290 nan 0.000 0.505 74 A N 0.970 123.799 122.820 0.014 0.000 2.271 74 A HA 0.712 5.030 4.320 -0.003 0.000 0.288 74 A C -0.176 177.413 177.584 0.008 0.000 1.094 74 A CA -0.732 51.311 52.037 0.011 0.000 0.828 74 A CB 0.751 19.773 19.000 0.037 0.000 1.091 74 A HN 0.777 nan 8.150 nan 0.000 0.493 75 V N 2.256 122.176 119.914 0.009 0.000 2.267 75 V HA 0.422 4.541 4.120 -0.003 0.000 0.254 75 V C 0.487 176.587 176.094 0.011 0.000 1.144 75 V CA 0.367 62.673 62.300 0.010 0.000 0.992 75 V CB -0.784 31.046 31.823 0.013 0.000 1.199 75 V HN 1.044 nan 8.190 nan 0.000 0.493 76 T N -0.746 113.815 114.554 0.010 0.000 2.883 76 T HA 0.483 4.831 4.350 -0.003 0.000 0.296 76 T C 0.650 175.354 174.700 0.007 0.000 1.117 76 T CA -0.489 61.617 62.100 0.009 0.000 1.006 76 T CB 2.408 71.281 68.868 0.009 0.000 1.191 76 T HN 0.288 nan 8.240 nan 0.000 0.508 77 E N 0.586 120.790 120.200 0.006 0.000 2.118 77 E HA -0.177 4.172 4.350 -0.003 0.000 0.195 77 E C 1.739 178.341 176.600 0.004 0.000 0.992 77 E CA 1.986 58.389 56.400 0.004 0.000 0.804 77 E CB -0.171 29.531 29.700 0.003 0.000 0.741 77 E HN 0.786 nan 8.360 nan 0.000 0.458 78 E N -0.713 119.490 120.200 0.004 0.000 2.015 78 E HA -0.193 4.155 4.350 -0.003 0.000 0.191 78 E C 1.878 178.481 176.600 0.006 0.000 0.991 78 E CA 1.478 57.881 56.400 0.004 0.000 0.802 78 E CB -0.077 29.624 29.700 0.003 0.000 0.759 78 E HN 0.262 nan 8.360 nan 0.000 0.447 79 M N 0.610 120.215 119.600 0.009 0.000 2.108 79 M HA -0.162 4.316 4.480 -0.003 0.000 0.261 79 M C 2.546 178.851 176.300 0.009 0.000 1.066 79 M CA 1.194 56.502 55.300 0.013 0.000 1.107 79 M CB -1.104 31.507 32.600 0.018 0.000 1.356 79 M HN 0.221 nan 8.290 nan 0.000 0.406 80 L N -0.221 121.006 121.223 0.006 0.000 2.012 80 L HA -0.217 4.121 4.340 -0.003 0.000 0.210 80 L C 2.708 179.579 176.870 0.002 0.000 1.073 80 L CA 1.420 56.262 54.840 0.004 0.000 0.748 80 L CB -0.762 41.300 42.059 0.004 0.000 0.891 80 L HN 0.300 nan 8.230 nan 0.000 0.431 81 A N -0.050 122.771 122.820 0.002 0.000 1.873 81 A HA -0.176 4.142 4.320 -0.003 0.000 0.215 81 A C 2.194 179.779 177.584 0.001 0.000 1.186 81 A CA 1.450 53.487 52.037 0.001 0.000 0.616 81 A CB -0.664 18.337 19.000 0.001 0.000 0.823 81 A HN 0.347 nan 8.150 nan 0.000 0.442 82 I N -0.151 120.421 120.570 0.003 0.000 2.163 82 I HA -0.332 3.836 4.170 -0.003 0.000 0.243 82 I C 2.978 179.097 176.117 0.003 0.000 1.085 82 I CA 1.179 62.482 61.300 0.004 0.000 1.347 82 I CB -0.294 37.711 38.000 0.008 0.000 1.044 82 I HN 0.378 nan 8.210 nan 0.000 0.408 83 A N 0.219 123.041 122.820 0.003 0.000 1.902 83 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 83 A C 2.387 179.968 177.584 -0.006 0.000 1.181 83 A CA 1.751 53.788 52.037 0.000 0.000 0.623 83 A CB -0.940 18.061 19.000 0.001 0.000 0.818 83 A HN 0.259 nan 8.150 nan 0.000 0.443 84 V N -0.089 119.822 119.914 -0.006 0.000 2.407 84 V HA -0.234 3.884 4.120 -0.003 0.000 0.248 84 V C 2.419 178.507 176.094 -0.009 0.000 1.055 84 V CA 2.194 64.488 62.300 -0.009 0.000 1.049 84 V CB -0.641 31.178 31.823 -0.007 0.000 0.662 84 V HN 0.683 nan 8.190 nan 0.000 0.455 85 E N -0.395 119.802 120.200 -0.006 0.000 2.230 85 E HA -0.124 4.225 4.350 -0.003 0.000 0.192 85 E C 2.193 178.790 176.600 -0.006 0.000 0.987 85 E CA 1.184 57.580 56.400 -0.005 0.000 0.841 85 E CB 0.138 29.836 29.700 -0.003 0.000 0.783 85 E HN 0.597 nan 8.360 nan 0.000 0.481 86 T N 0.253 114.804 114.554 -0.005 0.000 2.896 86 T HA -0.048 4.300 4.350 -0.003 0.000 0.263 86 T C 0.398 175.092 174.700 -0.010 0.000 1.050 86 T CA 0.590 62.687 62.100 -0.005 0.000 1.140 86 T CB 0.062 68.930 68.868 -0.001 0.000 0.877 86 T HN 0.032 nan 8.240 nan 0.000 0.457 87 K N 0.904 121.295 120.400 -0.016 0.000 3.162 87 K HA -0.103 4.215 4.320 -0.003 0.000 0.268 87 K C -2.733 173.849 176.600 -0.029 0.000 1.062 87 K CA 0.217 56.488 56.287 -0.027 0.000 0.769 87 K CB -1.184 31.302 32.500 -0.024 0.000 1.274 87 K HN 0.372 nan 8.250 nan 0.000 0.478 88 P HA -0.002 nan 4.420 nan 0.000 0.274 88 P C 0.479 177.746 177.300 -0.055 0.000 1.237 88 P CA -0.095 62.997 63.100 -0.013 0.000 0.793 88 P CB 0.862 32.568 31.700 0.009 0.000 0.977 89 H N 0.684 119.646 119.070 -0.180 0.000 2.353 89 H HA 0.057 4.612 4.556 -0.002 0.000 0.300 89 H C 0.069 175.058 175.328 -0.565 0.000 1.090 89 H CA 1.625 57.433 56.048 -0.400 0.000 1.327 89 H CB -0.206 29.245 29.762 -0.519 0.000 1.383 89 H HN 0.301 nan 8.280 nan 0.000 0.508 90 F N -1.824 118.108 119.950 -0.029 0.000 2.593 90 F HA 0.442 4.967 4.527 -0.003 0.000 0.320 90 F C -0.690 175.057 175.800 -0.087 0.000 1.060 90 F CA -1.045 56.886 58.000 -0.114 0.000 0.940 90 F CB 1.704 40.623 39.000 -0.135 0.000 1.268 90 F HN -0.116 nan 8.300 nan 0.000 0.475 91 C N 1.858 121.239 119.300 0.135 0.000 2.551 91 C HA 0.586 5.044 4.460 -0.003 0.000 0.332 91 C C -1.011 173.990 174.990 0.017 0.000 1.139 91 C CA -1.011 58.035 59.018 0.046 0.000 1.328 91 C CB 0.299 28.052 27.740 0.022 0.000 1.903 91 C HN 0.922 nan 8.230 nan 0.000 0.459 92 C N 7.882 127.168 119.300 -0.025 0.000 2.293 92 C HA 0.581 5.039 4.460 -0.003 0.000 0.323 92 C C -0.224 174.723 174.990 -0.071 0.000 1.240 92 C CA -0.624 58.369 59.018 -0.042 0.000 1.497 92 C CB -1.016 26.680 27.740 -0.073 0.000 2.171 92 C HN 0.844 nan 8.230 nan 0.000 0.465 93 L N 7.541 128.753 121.223 -0.018 0.000 2.361 93 L HA 0.502 4.840 4.340 -0.003 0.000 0.278 93 L C 0.405 177.264 176.870 -0.018 0.000 1.113 93 L CA 0.008 54.834 54.840 -0.023 0.000 0.849 93 L CB 0.346 42.414 42.059 0.015 0.000 1.155 93 L HN 0.616 nan 8.230 nan 0.000 0.452 94 V N 1.895 121.746 119.914 -0.105 0.000 3.046 94 V HA 0.686 4.805 4.120 -0.003 0.000 0.316 94 V C -2.660 173.403 176.094 -0.052 0.000 1.104 94 V CA -2.776 59.441 62.300 -0.138 0.000 1.006 94 V CB 1.760 33.316 31.823 -0.445 0.000 1.058 94 V HN 0.445 nan 8.190 nan 0.000 0.440 95 P HA 0.525 nan 4.420 nan 0.000 0.276 95 P C 0.392 177.704 177.300 0.019 0.000 1.230 95 P CA 0.651 63.768 63.100 0.028 0.000 0.776 95 P CB 1.096 32.834 31.700 0.063 0.000 0.888 96 E N 1.470 121.688 120.200 0.029 0.000 2.207 96 E HA 0.283 4.631 4.350 -0.003 0.000 0.197 96 E C 1.111 177.727 176.600 0.026 0.000 0.914 96 E CA 1.045 57.466 56.400 0.035 0.000 0.914 96 E CB -0.623 29.097 29.700 0.033 0.000 0.893 96 E HN 0.509 nan 8.360 nan 0.000 0.479 97 K N -0.506 119.907 120.400 0.022 0.000 2.450 97 K HA 0.743 5.062 4.320 -0.003 0.000 0.248 97 K C 1.831 178.446 176.600 0.024 0.000 1.056 97 K CA 0.639 56.937 56.287 0.019 0.000 0.974 97 K CB -0.477 32.032 32.500 0.014 0.000 1.334 97 K HN 0.601 nan 8.250 nan 0.000 0.516 98 R N -0.439 120.073 120.500 0.020 0.000 2.115 98 R HA 0.044 4.382 4.340 -0.003 0.000 0.230 98 R C 2.431 178.745 176.300 0.023 0.000 1.111 98 R CA 2.463 58.577 56.100 0.023 0.000 0.976 98 R CB -1.522 28.788 30.300 0.018 0.000 0.870 98 R HN 1.119 nan 8.270 nan 0.000 0.445 99 Q N -0.295 119.517 119.800 0.020 0.000 2.247 99 Q HA 0.466 4.804 4.340 -0.003 0.000 0.205 99 Q C 1.576 177.590 176.000 0.024 0.000 0.896 99 Q CA 1.065 56.880 55.803 0.020 0.000 0.950 99 Q CB -0.509 28.238 28.738 0.016 0.000 1.054 99 Q HN 0.895 nan 8.270 nan 0.000 0.482 100 E N -1.257 118.961 120.200 0.029 0.000 2.391 100 E HA 0.600 4.949 4.350 -0.003 0.000 0.206 100 E C 1.098 177.726 176.600 0.047 0.000 0.851 100 E CA 0.765 57.186 56.400 0.034 0.000 1.059 100 E CB -0.215 29.504 29.700 0.032 0.000 1.065 100 E HN 1.114 nan 8.360 nan 0.000 0.512 101 V N 0.417 120.362 119.914 0.052 0.000 2.997 101 V HA 0.854 4.973 4.120 -0.003 0.000 0.311 101 V C 0.898 177.027 176.094 0.058 0.000 1.066 101 V CA 0.001 62.342 62.300 0.069 0.000 1.039 101 V CB 0.953 32.823 31.823 0.080 0.000 1.081 101 V HN 0.546 nan 8.190 nan 0.000 0.467 102 T N 0.389 114.981 114.554 0.065 0.000 2.897 102 T HA 0.594 4.942 4.350 -0.003 0.000 0.278 102 T C 1.271 175.996 174.700 0.042 0.000 0.981 102 T CA 0.379 62.506 62.100 0.045 0.000 0.973 102 T CB 0.026 68.916 68.868 0.037 0.000 1.092 102 T HN 1.655 nan 8.240 nan 0.000 0.543 103 T N -0.742 113.827 114.554 0.026 0.000 2.996 103 T HA 0.336 4.684 4.350 -0.003 0.000 0.271 103 T C 1.628 176.339 174.700 0.019 0.000 1.126 103 T CA 2.400 64.512 62.100 0.020 0.000 1.103 103 T CB -0.686 68.188 68.868 0.010 0.000 0.870 103 T HN 0.888 nan 8.240 nan 0.000 0.528 104 E N -0.694 119.518 120.200 0.019 0.000 2.514 104 E HA 0.489 4.837 4.350 -0.003 0.000 0.215 104 E C 1.691 178.321 176.600 0.049 0.000 0.946 104 E CA 0.763 57.162 56.400 -0.003 0.000 1.038 104 E CB -0.284 29.384 29.700 -0.053 0.000 1.069 104 E HN 1.155 nan 8.360 nan 0.000 0.503 105 G N -1.021 107.857 108.800 0.129 0.000 2.480 105 G HA2 0.052 4.010 3.960 -0.003 0.000 0.193 105 G HA3 0.052 4.010 3.960 -0.003 0.000 0.193 105 G C 1.038 176.133 174.900 0.324 0.000 1.004 105 G CA 0.236 45.496 45.100 0.266 0.000 0.696 105 G HN 1.223 nan 8.290 nan 0.000 0.478 106 G N -0.129 108.814 108.800 0.239 0.000 2.621 106 G HA2 0.546 4.504 3.960 -0.003 0.000 0.271 106 G HA3 0.546 4.504 3.960 -0.003 0.000 0.271 106 G C 0.366 175.361 174.900 0.158 0.000 1.236 106 G CA -0.475 44.721 45.100 0.160 0.000 0.958 106 G HN 0.567 nan 8.290 nan 0.000 0.512 107 L N -0.063 121.256 121.223 0.159 0.000 2.461 107 L HA 0.095 4.434 4.340 -0.003 0.000 0.272 107 L C -0.071 176.839 176.870 0.066 0.000 1.197 107 L CA -0.290 54.617 54.840 0.111 0.000 0.836 107 L CB 0.996 43.117 42.059 0.104 0.000 1.105 107 L HN 0.448 nan 8.230 nan 0.000 0.477 108 D N 2.526 122.957 120.400 0.053 0.000 2.456 108 D HA 0.175 4.813 4.640 -0.003 0.000 0.219 108 D C 0.478 176.798 176.300 0.033 0.000 1.126 108 D CA -0.293 53.729 54.000 0.038 0.000 0.890 108 D CB 1.284 42.103 40.800 0.033 0.000 1.025 108 D HN 0.198 nan 8.370 nan 0.000 0.511 109 V N 3.659 123.592 119.914 0.031 0.000 2.575 109 V HA 0.028 4.147 4.120 -0.003 0.000 0.242 109 V C 2.446 178.554 176.094 0.024 0.000 1.045 109 V CA 1.180 63.497 62.300 0.028 0.000 1.065 109 V CB -0.524 31.316 31.823 0.029 0.000 0.717 109 V HN 0.599 nan 8.190 nan 0.000 0.467 110 A N 0.860 123.694 122.820 0.024 0.000 1.978 110 A HA -0.098 4.220 4.320 -0.003 0.000 0.220 110 A C 2.116 179.711 177.584 0.018 0.000 1.170 110 A CA 1.986 54.036 52.037 0.021 0.000 0.636 110 A CB -0.851 18.162 19.000 0.021 0.000 0.810 110 A HN 0.576 nan 8.150 nan 0.000 0.448 111 G N -1.933 106.878 108.800 0.018 0.000 3.189 111 G HA2 0.325 4.283 3.960 -0.003 0.000 0.225 111 G HA3 0.325 4.283 3.960 -0.003 0.000 0.225 111 G C 0.621 175.530 174.900 0.016 0.000 1.159 111 G CA 0.174 45.283 45.100 0.016 0.000 0.763 111 G HN 0.567 nan 8.290 nan 0.000 0.549 112 Q N -0.409 119.401 119.800 0.017 0.000 2.141 112 Q HA 0.210 4.548 4.340 -0.003 0.000 0.295 112 Q C 1.289 177.298 176.000 0.015 0.000 0.870 112 Q CA -0.425 55.387 55.803 0.016 0.000 1.096 112 Q CB 0.621 29.370 28.738 0.018 0.000 1.288 112 Q HN 0.268 nan 8.270 nan 0.000 0.418 113 R N 0.662 121.171 120.500 0.014 0.000 2.133 113 R HA -0.196 4.142 4.340 -0.003 0.000 0.247 113 R C 1.129 177.435 176.300 0.011 0.000 1.151 113 R CA 1.788 57.895 56.100 0.013 0.000 0.971 113 R CB -0.005 30.302 30.300 0.012 0.000 0.866 113 R HN 0.298 nan 8.270 nan 0.000 0.447 114 D N 0.255 120.661 120.400 0.010 0.000 2.097 114 D HA -0.146 4.492 4.640 -0.003 0.000 0.195 114 D C 1.719 178.025 176.300 0.009 0.000 0.989 114 D CA 1.059 55.064 54.000 0.008 0.000 0.827 114 D CB -0.079 40.725 40.800 0.007 0.000 0.966 114 D HN 0.191 nan 8.370 nan 0.000 0.456 115 K N 0.038 120.444 120.400 0.011 0.000 1.985 115 K HA -0.117 4.201 4.320 -0.003 0.000 0.210 115 K C 2.080 178.688 176.600 0.012 0.000 1.047 115 K CA 0.909 57.203 56.287 0.011 0.000 0.932 115 K CB -0.002 32.505 32.500 0.013 0.000 0.716 115 K HN -0.066 nan 8.250 nan 0.000 0.439 116 M N 0.826 120.435 119.600 0.015 0.000 2.106 116 M HA -0.199 4.279 4.480 -0.003 0.000 0.259 116 M C 2.158 178.467 176.300 0.015 0.000 1.068 116 M CA 1.550 56.861 55.300 0.017 0.000 1.100 116 M CB -1.231 31.381 32.600 0.021 0.000 1.351 116 M HN 0.223 nan 8.290 nan 0.000 0.404 117 R N 0.291 120.798 120.500 0.012 0.000 2.081 117 R HA -0.168 4.170 4.340 -0.003 0.000 0.235 117 R C 1.620 177.925 176.300 0.008 0.000 1.131 117 R CA 1.801 57.906 56.100 0.009 0.000 0.960 117 R CB -0.099 30.205 30.300 0.007 0.000 0.856 117 R HN 0.336 nan 8.270 nan 0.000 0.436 118 D N 0.192 120.596 120.400 0.007 0.000 2.149 118 D HA -0.085 4.553 4.640 -0.003 0.000 0.201 118 D C 1.776 178.080 176.300 0.006 0.000 0.972 118 D CA 1.300 55.304 54.000 0.006 0.000 0.835 118 D CB -0.230 40.573 40.800 0.005 0.000 0.966 118 D HN 0.384 nan 8.370 nan 0.000 0.476 119 A N 0.981 123.806 122.820 0.009 0.000 1.851 119 A HA -0.227 4.091 4.320 -0.003 0.000 0.216 119 A C 2.616 180.206 177.584 0.010 0.000 1.195 119 A CA 1.656 53.699 52.037 0.009 0.000 0.622 119 A CB -1.178 17.829 19.000 0.012 0.000 0.831 119 A HN 0.348 nan 8.150 nan 0.000 0.444 120 C N -0.604 118.704 119.300 0.013 0.000 2.391 120 C HA -0.138 4.320 4.460 -0.003 0.000 0.276 120 C C 2.790 177.785 174.990 0.010 0.000 1.217 120 C CA 1.502 60.530 59.018 0.016 0.000 1.766 120 C CB -0.929 26.822 27.740 0.019 0.000 2.046 120 C HN 0.596 nan 8.230 nan 0.000 0.475 121 K N 0.746 121.149 120.400 0.006 0.000 2.057 121 K HA -0.111 4.207 4.320 -0.003 0.000 0.206 121 K C 2.271 178.871 176.600 -0.001 0.000 1.050 121 K CA 1.324 57.612 56.287 0.002 0.000 0.935 121 K CB -0.467 32.034 32.500 0.001 0.000 0.715 121 K HN 0.509 nan 8.250 nan 0.000 0.439 122 R N 0.367 120.867 120.500 -0.000 0.000 2.066 122 R HA -0.028 4.311 4.340 -0.003 0.000 0.232 122 R C 2.530 178.826 176.300 -0.006 0.000 1.131 122 R CA 1.127 57.225 56.100 -0.003 0.000 0.955 122 R CB -0.218 30.082 30.300 -0.001 0.000 0.851 122 R HN 0.109 nan 8.270 nan 0.000 0.432 123 L N 0.168 121.388 121.223 -0.004 0.000 2.046 123 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 123 L C 2.714 179.575 176.870 -0.016 0.000 1.077 123 L CA 1.301 56.135 54.840 -0.009 0.000 0.747 123 L CB -0.590 41.468 42.059 -0.002 0.000 0.896 123 L HN 0.322 nan 8.230 nan 0.000 0.432 124 A N -0.158 122.656 122.820 -0.010 0.000 1.940 124 A HA -0.242 4.076 4.320 -0.003 0.000 0.219 124 A C 1.912 179.483 177.584 -0.021 0.000 1.176 124 A CA 2.010 54.039 52.037 -0.015 0.000 0.631 124 A CB -0.533 18.465 19.000 -0.004 0.000 0.814 124 A HN 0.358 nan 8.150 nan 0.000 0.446 125 D N -0.033 120.358 120.400 -0.015 0.000 2.218 125 D HA -0.021 4.618 4.640 -0.003 0.000 0.204 125 D C 1.813 178.100 176.300 -0.021 0.000 0.976 125 D CA 1.355 55.346 54.000 -0.015 0.000 0.853 125 D CB -0.234 40.560 40.800 -0.011 0.000 0.939 125 D HN 0.452 nan 8.370 nan 0.000 0.481 126 A N -0.459 122.346 122.820 -0.024 0.000 2.278 126 A HA 0.432 4.750 4.320 -0.003 0.000 0.212 126 A C 1.630 179.188 177.584 -0.044 0.000 1.213 126 A CA 0.844 52.864 52.037 -0.028 0.000 0.840 126 A CB -0.200 18.785 19.000 -0.025 0.000 0.866 126 A HN 0.209 nan 8.150 nan 0.000 0.489 127 G N -0.631 108.138 108.800 -0.052 0.000 2.137 127 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.237 127 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.237 127 G C -0.014 174.806 174.900 -0.132 0.000 1.002 127 G CA 0.315 45.367 45.100 -0.079 0.000 0.702 127 G HN 0.499 nan 8.290 nan 0.000 0.515 128 I N 0.432 120.936 120.570 -0.110 0.000 2.359 128 I HA 0.292 4.461 4.170 -0.003 0.000 0.294 128 I C 0.643 176.694 176.117 -0.111 0.000 0.987 128 I CA -0.638 60.577 61.300 -0.143 0.000 1.225 128 I CB 1.430 39.384 38.000 -0.077 0.000 1.366 128 I HN 0.067 nan 8.210 nan 0.000 0.466 129 Q N 4.848 124.550 119.800 -0.164 0.000 2.314 129 Q HA 0.344 4.682 4.340 -0.003 0.000 0.257 129 Q C -0.815 175.263 176.000 0.131 0.000 0.975 129 Q CA -0.441 55.373 55.803 0.018 0.000 0.933 129 Q CB 1.767 30.541 28.738 0.059 0.000 1.195 129 Q HN 0.435 nan 8.270 nan 0.000 0.426 130 V N 2.141 122.129 119.914 0.124 0.000 2.509 130 V HA 0.309 4.427 4.120 -0.003 0.000 0.284 130 V C 0.054 176.236 176.094 0.146 0.000 1.047 130 V CA -0.294 62.070 62.300 0.106 0.000 0.952 130 V CB 1.661 33.525 31.823 0.070 0.000 0.988 130 V HN 0.686 nan 8.190 nan 0.000 0.469 131 S N 4.817 120.569 115.700 0.086 0.000 2.500 131 S HA 0.715 5.183 4.470 -0.003 0.000 0.301 131 S C -0.996 173.657 174.600 0.089 0.000 1.092 131 S CA -0.680 57.583 58.200 0.106 0.000 1.030 131 S CB 0.874 64.073 63.200 -0.002 0.000 1.031 131 S HN 0.560 nan 8.310 nan 0.000 0.483 132 L N 4.750 126.034 121.223 0.101 0.000 2.287 132 L HA 0.505 4.843 4.340 -0.003 0.000 0.287 132 L C -0.544 176.400 176.870 0.123 0.000 1.022 132 L CA -0.730 54.167 54.840 0.096 0.000 0.814 132 L CB 1.084 43.182 42.059 0.066 0.000 1.217 132 L HN 0.694 nan 8.230 nan 0.000 0.420 133 F N 6.504 126.440 119.950 -0.024 0.000 2.471 133 F HA 0.501 5.026 4.527 -0.003 0.000 0.365 133 F C 0.141 175.934 175.800 -0.011 0.000 1.095 133 F CA -0.362 57.615 58.000 -0.038 0.000 1.174 133 F CB 0.288 39.230 39.000 -0.097 0.000 1.105 133 F HN 0.311 nan 8.300 nan 0.000 0.535 134 I N 2.020 122.391 120.570 -0.332 0.000 3.095 134 I HA 0.478 4.646 4.170 -0.003 0.000 0.310 134 I C -1.106 174.856 176.117 -0.260 0.000 1.196 134 I CA -1.262 59.913 61.300 -0.208 0.000 0.985 134 I CB 1.865 39.826 38.000 -0.066 0.000 1.250 134 I HN 0.241 nan 8.210 nan 0.000 0.446 135 D N 2.157 122.481 120.400 -0.126 0.000 2.357 135 D HA 0.252 4.891 4.640 -0.003 0.000 0.242 135 D C 0.224 176.480 176.300 -0.073 0.000 1.153 135 D CA -0.081 53.861 54.000 -0.098 0.000 0.918 135 D CB 1.595 42.361 40.800 -0.056 0.000 1.181 135 D HN 0.741 nan 8.370 nan 0.000 0.435 136 A N 1.708 124.489 122.820 -0.064 0.000 3.026 136 A HA 0.043 4.362 4.320 -0.003 0.000 0.272 136 A C 0.018 177.588 177.584 -0.023 0.000 1.782 136 A CA 0.041 52.057 52.037 -0.036 0.000 1.451 136 A CB -0.383 18.595 19.000 -0.037 0.000 1.081 136 A HN 0.359 nan 8.150 nan 0.000 0.611 137 D N 1.246 121.640 120.400 -0.010 0.000 2.549 137 D HA 0.259 4.897 4.640 -0.003 0.000 0.251 137 D C 0.427 176.739 176.300 0.019 0.000 1.153 137 D CA -0.325 53.668 54.000 -0.011 0.000 0.861 137 D CB 1.197 41.989 40.800 -0.014 0.000 1.207 137 D HN 0.296 nan 8.370 nan 0.000 0.543 138 E N 1.986 122.173 120.200 -0.021 0.000 2.130 138 E HA -0.228 4.120 4.350 -0.003 0.000 0.196 138 E C 1.496 178.142 176.600 0.078 0.000 0.998 138 E CA 1.269 57.659 56.400 -0.017 0.000 0.806 138 E CB 0.143 29.632 29.700 -0.351 0.000 0.738 138 E HN 0.671 nan 8.360 nan 0.000 0.459 139 E N 0.289 120.501 120.200 0.020 0.000 2.077 139 E HA -0.245 4.103 4.350 -0.003 0.000 0.193 139 E C 1.851 178.487 176.600 0.060 0.000 0.989 139 E CA 1.000 57.423 56.400 0.039 0.000 0.800 139 E CB 0.130 29.836 29.700 0.011 0.000 0.746 139 E HN 0.178 nan 8.360 nan 0.000 0.452 140 Q N 0.194 120.022 119.800 0.048 0.000 2.119 140 Q HA -0.109 4.229 4.340 -0.003 0.000 0.201 140 Q C 2.378 178.411 176.000 0.056 0.000 0.972 140 Q CA 0.962 56.790 55.803 0.041 0.000 0.847 140 Q CB -0.145 28.606 28.738 0.022 0.000 0.903 140 Q HN 0.458 nan 8.270 nan 0.000 0.433 141 I N 0.807 121.433 120.570 0.093 0.000 2.179 141 I HA -0.283 3.885 4.170 -0.003 0.000 0.242 141 I C 2.431 178.589 176.117 0.069 0.000 1.088 141 I CA 1.173 62.529 61.300 0.092 0.000 1.357 141 I CB -0.215 37.896 38.000 0.186 0.000 1.051 141 I HN 0.083 nan 8.210 nan 0.000 0.409 142 K N 1.558 122.060 120.400 0.170 0.000 2.097 142 K HA -0.134 4.184 4.320 -0.003 0.000 0.206 142 K C 2.002 178.629 176.600 0.045 0.000 1.049 142 K CA 1.725 58.079 56.287 0.111 0.000 0.933 142 K CB -0.349 32.276 32.500 0.207 0.000 0.717 142 K HN 0.297 nan 8.250 nan 0.000 0.442 143 A N 0.372 123.222 122.820 0.050 0.000 1.930 143 A HA 0.020 4.338 4.320 -0.003 0.000 0.217 143 A C 2.348 179.941 177.584 0.015 0.000 1.175 143 A CA 1.740 53.794 52.037 0.029 0.000 0.627 143 A CB -0.959 18.060 19.000 0.031 0.000 0.815 143 A HN 0.419 nan 8.150 nan 0.000 0.443 144 A N 0.111 122.939 122.820 0.013 0.000 1.883 144 A HA 0.115 4.433 4.320 -0.003 0.000 0.217 144 A C 2.534 180.111 177.584 -0.012 0.000 1.186 144 A CA 2.262 54.303 52.037 0.006 0.000 0.624 144 A CB -1.129 17.874 19.000 0.004 0.000 0.822 144 A HN 1.060 nan 8.150 nan 0.000 0.444 145 A N -0.207 122.592 122.820 -0.035 0.000 1.883 145 A HA -0.204 4.115 4.320 -0.003 0.000 0.217 145 A C 1.923 179.487 177.584 -0.035 0.000 1.186 145 A CA 1.720 53.723 52.037 -0.056 0.000 0.624 145 A CB -0.641 18.299 19.000 -0.100 0.000 0.822 145 A HN 0.648 nan 8.150 nan 0.000 0.444 146 E N -0.202 119.986 120.200 -0.020 0.000 2.110 146 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 146 E C 1.852 178.449 176.600 -0.006 0.000 0.988 146 E CA 1.592 57.986 56.400 -0.011 0.000 0.804 146 E CB -0.405 29.295 29.700 0.001 0.000 0.745 146 E HN 0.665 nan 8.360 nan 0.000 0.458 147 V N -2.365 117.549 119.914 -0.001 0.000 3.510 147 V HA 0.235 4.353 4.120 -0.003 0.000 0.270 147 V C 1.325 177.420 176.094 0.002 0.000 1.201 147 V CA 0.885 63.187 62.300 0.003 0.000 1.166 147 V CB -0.441 31.387 31.823 0.010 0.000 0.825 147 V HN 0.345 nan 8.190 nan 0.000 0.484 148 G N -0.538 108.259 108.800 -0.004 0.000 2.175 148 G HA2 -0.078 3.881 3.960 -0.003 0.000 0.244 148 G HA3 -0.078 3.881 3.960 -0.003 0.000 0.244 148 G C 0.377 175.280 174.900 0.004 0.000 0.982 148 G CA 0.102 45.199 45.100 -0.005 0.000 0.641 148 G HN 1.707 nan 8.290 nan 0.000 0.527 149 A N 0.972 123.799 122.820 0.012 0.000 2.488 149 A HA 0.647 4.966 4.320 -0.003 0.000 0.249 149 A C 0.015 177.616 177.584 0.027 0.000 1.083 149 A CA -0.213 51.846 52.037 0.036 0.000 0.768 149 A CB 0.613 19.641 19.000 0.047 0.000 1.017 149 A HN 0.178 nan 8.150 nan 0.000 0.496 150 P HA 0.080 nan 4.420 nan 0.000 0.227 150 P C -0.216 177.020 177.300 -0.106 0.000 1.161 150 P CA 0.855 63.960 63.100 0.007 0.000 0.788 150 P CB 0.172 31.932 31.700 0.101 0.000 0.822 151 F N 0.528 120.451 119.950 -0.045 0.000 2.593 151 F HA 0.517 5.042 4.527 -0.003 0.000 0.320 151 F C 0.479 176.250 175.800 -0.048 0.000 1.060 151 F CA -1.216 56.743 58.000 -0.068 0.000 0.940 151 F CB 1.829 40.776 39.000 -0.090 0.000 1.268 151 F HN -0.300 nan 8.300 nan 0.000 0.475 152 I N -0.994 119.671 120.570 0.158 0.000 2.865 152 I HA 0.651 4.819 4.170 -0.003 0.000 0.302 152 I C -1.515 174.661 176.117 0.099 0.000 1.140 152 I CA -0.810 60.543 61.300 0.088 0.000 1.021 152 I CB 2.420 40.430 38.000 0.017 0.000 1.233 152 I HN 0.622 nan 8.210 nan 0.000 0.427 153 E N 5.263 125.501 120.200 0.064 0.000 2.185 153 E HA 0.520 4.868 4.350 -0.003 0.000 0.261 153 E C -1.398 175.147 176.600 -0.092 0.000 0.879 153 E CA -0.747 55.687 56.400 0.057 0.000 0.756 153 E CB 1.684 31.487 29.700 0.171 0.000 1.152 153 E HN 0.683 nan 8.360 nan 0.000 0.416 154 I N 4.310 124.836 120.570 -0.074 0.000 2.471 154 I HA 0.050 4.218 4.170 -0.003 0.000 0.286 154 I C 0.565 176.593 176.117 -0.148 0.000 1.079 154 I CA -0.250 60.973 61.300 -0.128 0.000 1.398 154 I CB 0.482 38.448 38.000 -0.057 0.000 1.403 154 I HN 0.590 nan 8.210 nan 0.000 0.530 155 H N 5.897 124.680 119.070 -0.479 0.000 3.082 155 H HA 0.033 4.587 4.556 -0.003 0.000 0.275 155 H C 0.716 175.996 175.328 -0.081 0.000 1.032 155 H CA -0.411 55.374 56.048 -0.439 0.000 1.477 155 H CB 0.709 30.095 29.762 -0.626 0.000 1.520 155 H HN 0.737 nan 8.280 nan 0.000 0.521 156 T N 1.074 115.840 114.554 0.352 0.000 3.163 156 T HA 0.102 4.450 4.350 -0.003 0.000 0.252 156 T C 1.993 176.900 174.700 0.345 0.000 1.056 156 T CA 0.027 62.292 62.100 0.275 0.000 0.947 156 T CB 0.439 69.452 68.868 0.242 0.000 1.016 156 T HN 0.683 nan 8.240 nan 0.000 0.554 157 G N 1.236 110.270 108.800 0.390 0.000 2.446 157 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.217 157 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.217 157 G C 1.679 176.634 174.900 0.091 0.000 1.168 157 G CA 1.064 46.348 45.100 0.307 0.000 0.771 157 G HN 0.628 nan 8.290 nan 0.000 0.551 158 C N -0.597 118.666 119.300 -0.062 0.000 2.413 158 C HA -0.055 4.403 4.460 -0.003 0.000 0.276 158 C C 2.439 177.459 174.990 0.050 0.000 1.248 158 C CA 0.707 59.711 59.018 -0.025 0.000 1.742 158 C CB -1.299 26.400 27.740 -0.068 0.000 2.017 158 C HN 0.578 nan 8.230 nan 0.000 0.481 159 Y N 2.420 122.713 120.300 -0.012 0.000 2.128 159 Y HA -0.166 4.382 4.550 -0.003 0.000 0.284 159 Y C 2.462 178.383 175.900 0.034 0.000 1.154 159 Y CA 1.819 59.926 58.100 0.012 0.000 1.149 159 Y CB -0.499 37.973 38.460 0.020 0.000 0.976 159 Y HN 0.203 nan 8.280 nan 0.000 0.505 160 A N 0.156 122.940 122.820 -0.060 0.000 1.898 160 A HA -0.164 4.154 4.320 -0.003 0.000 0.216 160 A C 1.863 179.388 177.584 -0.099 0.000 1.181 160 A CA 1.839 53.792 52.037 -0.139 0.000 0.620 160 A CB -0.735 18.313 19.000 0.079 0.000 0.819 160 A HN 0.600 nan 8.150 nan 0.000 0.442 161 D N 0.327 120.714 120.400 -0.021 0.000 2.312 161 D HA 0.155 4.793 4.640 -0.003 0.000 0.211 161 D C 1.131 177.408 176.300 -0.039 0.000 0.964 161 D CA 0.862 54.857 54.000 -0.009 0.000 0.877 161 D CB -0.518 40.298 40.800 0.027 0.000 0.924 161 D HN 0.439 nan 8.370 nan 0.000 0.515 162 A N 1.100 123.878 122.820 -0.069 0.000 2.616 162 A HA -0.185 4.133 4.320 -0.003 0.000 0.242 162 A C 0.875 178.429 177.584 -0.051 0.000 0.987 162 A CA 0.666 52.666 52.037 -0.062 0.000 0.800 162 A CB 0.180 19.119 19.000 -0.101 0.000 0.883 162 A HN 0.020 nan 8.150 nan 0.000 0.496 163 K N 0.557 120.939 120.400 -0.030 0.000 2.358 163 K HA 0.201 4.520 4.320 -0.003 0.000 0.197 163 K C 0.563 177.150 176.600 -0.022 0.000 1.025 163 K CA 0.875 57.148 56.287 -0.023 0.000 1.104 163 K CB 0.512 33.004 32.500 -0.013 0.000 0.855 163 K HN 0.940 nan 8.250 nan 0.000 0.531 164 T N -3.406 111.134 114.554 -0.023 0.000 2.853 164 T HA 0.234 4.582 4.350 -0.003 0.000 0.311 164 T C -0.168 174.522 174.700 -0.016 0.000 1.307 164 T CA -0.796 61.294 62.100 -0.017 0.000 1.019 164 T CB 1.472 70.335 68.868 -0.009 0.000 1.264 164 T HN -0.177 nan 8.240 nan 0.000 0.497 165 D N 1.394 121.788 120.400 -0.009 0.000 2.092 165 D HA -0.014 4.624 4.640 -0.003 0.000 0.193 165 D C 2.415 178.721 176.300 0.010 0.000 0.994 165 D CA 2.307 56.307 54.000 -0.001 0.000 0.828 165 D CB -0.594 40.209 40.800 0.005 0.000 0.963 165 D HN 0.792 nan 8.370 nan 0.000 0.450 166 A N 0.596 123.421 122.820 0.009 0.000 1.908 166 A HA -0.269 4.049 4.320 -0.003 0.000 0.218 166 A C 2.102 179.696 177.584 0.017 0.000 1.181 166 A CA 1.926 53.971 52.037 0.013 0.000 0.627 166 A CB -0.701 18.304 19.000 0.008 0.000 0.818 166 A HN 0.296 nan 8.150 nan 0.000 0.445 167 E N -0.793 119.413 120.200 0.009 0.000 2.153 167 E HA -0.262 4.086 4.350 -0.003 0.000 0.194 167 E C 2.195 178.810 176.600 0.025 0.000 0.988 167 E CA 1.362 57.769 56.400 0.011 0.000 0.811 167 E CB -0.110 29.590 29.700 -0.001 0.000 0.746 167 E HN 0.803 nan 8.360 nan 0.000 0.466 168 Q N -0.261 119.551 119.800 0.020 0.000 2.049 168 Q HA -0.109 4.229 4.340 -0.003 0.000 0.198 168 Q C 2.090 178.172 176.000 0.136 0.000 0.971 168 Q CA 1.233 57.063 55.803 0.045 0.000 0.833 168 Q CB -0.125 28.595 28.738 -0.031 0.000 0.896 168 Q HN 0.301 nan 8.270 nan 0.000 0.434 169 A N 0.815 123.690 122.820 0.092 0.000 1.940 169 A HA -0.287 4.031 4.320 -0.003 0.000 0.219 169 A C 1.972 179.600 177.584 0.073 0.000 1.176 169 A CA 1.803 53.894 52.037 0.090 0.000 0.631 169 A CB -0.764 18.269 19.000 0.056 0.000 0.814 169 A HN 0.611 nan 8.150 nan 0.000 0.446 170 Q N -0.798 119.036 119.800 0.056 0.000 2.050 170 Q HA -0.213 4.125 4.340 -0.003 0.000 0.202 170 Q C 1.883 177.912 176.000 0.048 0.000 0.980 170 Q CA 1.613 57.439 55.803 0.038 0.000 0.840 170 Q CB -0.170 28.582 28.738 0.024 0.000 0.898 170 Q HN 0.587 nan 8.270 nan 0.000 0.424 171 E N 0.731 120.979 120.200 0.080 0.000 2.110 171 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 171 E C 2.062 178.717 176.600 0.092 0.000 0.988 171 E CA 0.664 57.124 56.400 0.099 0.000 0.804 171 E CB -0.261 29.533 29.700 0.157 0.000 0.745 171 E HN 0.448 nan 8.360 nan 0.000 0.458 172 L N 0.387 121.688 121.223 0.129 0.000 1.994 172 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 172 L C 2.317 179.169 176.870 -0.031 0.000 1.071 172 L CA 1.654 56.489 54.840 -0.010 0.000 0.745 172 L CB -0.477 41.616 42.059 0.055 0.000 0.892 172 L HN 0.063 nan 8.230 nan 0.000 0.431 173 A N -0.154 122.670 122.820 0.006 0.000 1.940 173 A HA -0.289 4.029 4.320 -0.003 0.000 0.219 173 A C 2.368 179.945 177.584 -0.013 0.000 1.176 173 A CA 1.942 53.976 52.037 -0.005 0.000 0.631 173 A CB -0.648 18.355 19.000 0.005 0.000 0.814 173 A HN 0.509 nan 8.150 nan 0.000 0.446 174 R N -0.297 120.197 120.500 -0.009 0.000 2.066 174 R HA -0.069 4.269 4.340 -0.003 0.000 0.232 174 R C 1.953 178.239 176.300 -0.024 0.000 1.131 174 R CA 1.716 57.806 56.100 -0.016 0.000 0.955 174 R CB -0.391 29.901 30.300 -0.012 0.000 0.851 174 R HN 0.550 nan 8.270 nan 0.000 0.432 175 I N 0.788 121.335 120.570 -0.038 0.000 2.179 175 I HA -0.259 3.909 4.170 -0.003 0.000 0.242 175 I C 2.613 178.703 176.117 -0.045 0.000 1.088 175 I CA 1.355 62.622 61.300 -0.056 0.000 1.357 175 I CB -0.442 37.489 38.000 -0.115 0.000 1.051 175 I HN 0.302 nan 8.210 nan 0.000 0.409 176 A N 1.032 123.822 122.820 -0.049 0.000 1.877 176 A HA -0.282 4.036 4.320 -0.003 0.000 0.216 176 A C 2.418 179.999 177.584 -0.006 0.000 1.186 176 A CA 2.181 54.199 52.037 -0.033 0.000 0.620 176 A CB -0.623 18.357 19.000 -0.032 0.000 0.822 176 A HN 0.427 nan 8.150 nan 0.000 0.443 177 K N -0.241 120.158 120.400 -0.002 0.000 2.057 177 K HA -0.078 4.241 4.320 -0.003 0.000 0.207 177 K C 2.105 178.736 176.600 0.052 0.000 1.049 177 K CA 1.390 57.686 56.287 0.015 0.000 0.931 177 K CB -0.388 32.108 32.500 -0.007 0.000 0.714 177 K HN 0.320 nan 8.250 nan 0.000 0.440 178 A N 1.208 124.052 122.820 0.040 0.000 1.902 178 A HA -0.076 4.242 4.320 -0.003 0.000 0.217 178 A C 2.389 180.032 177.584 0.098 0.000 1.181 178 A CA 1.828 53.918 52.037 0.089 0.000 0.623 178 A CB -0.855 18.171 19.000 0.042 0.000 0.818 178 A HN 0.525 nan 8.150 nan 0.000 0.443 179 A N -1.005 121.837 122.820 0.037 0.000 1.902 179 A HA -0.102 4.216 4.320 -0.003 0.000 0.217 179 A C 2.311 179.904 177.584 0.016 0.000 1.181 179 A CA 2.347 54.391 52.037 0.012 0.000 0.623 179 A CB -1.305 17.691 19.000 -0.008 0.000 0.818 179 A HN 0.429 nan 8.150 nan 0.000 0.443 180 T N -0.794 113.783 114.554 0.039 0.000 2.708 180 T HA -0.136 4.212 4.350 -0.003 0.000 0.266 180 T C 1.616 176.358 174.700 0.071 0.000 1.037 180 T CA 1.612 63.736 62.100 0.040 0.000 1.146 180 T CB -0.391 68.507 68.868 0.050 0.000 0.865 180 T HN 0.487 nan 8.240 nan 0.000 0.435 181 F N 2.281 122.211 119.950 -0.032 0.000 2.171 181 F HA 0.040 4.566 4.527 -0.003 0.000 0.300 181 F C 2.380 178.158 175.800 -0.036 0.000 1.090 181 F CA 0.741 58.722 58.000 -0.031 0.000 1.293 181 F CB -0.794 38.188 39.000 -0.029 0.000 1.013 181 F HN 0.137 nan 8.300 nan 0.000 0.486 182 A N 0.513 123.247 122.820 -0.143 0.000 1.877 182 A HA -0.043 4.275 4.320 -0.003 0.000 0.216 182 A C 2.462 179.899 177.584 -0.245 0.000 1.186 182 A CA 1.882 53.772 52.037 -0.245 0.000 0.620 182 A CB -1.591 17.349 19.000 -0.099 0.000 0.822 182 A HN 0.493 nan 8.150 nan 0.000 0.443 183 A N 0.334 123.058 122.820 -0.159 0.000 1.933 183 A HA -0.100 4.218 4.320 -0.003 0.000 0.218 183 A C 2.469 179.958 177.584 -0.159 0.000 1.175 183 A CA 2.298 54.249 52.037 -0.143 0.000 0.628 183 A CB -1.036 17.910 19.000 -0.089 0.000 0.814 183 A HN 1.114 nan 8.150 nan 0.000 0.444 184 S N -0.913 114.686 115.700 -0.169 0.000 2.469 184 S HA -0.054 4.414 4.470 -0.003 0.000 0.238 184 S C 1.175 175.650 174.600 -0.208 0.000 0.998 184 S CA 1.356 59.464 58.200 -0.154 0.000 0.957 184 S CB -0.319 62.819 63.200 -0.104 0.000 0.764 184 S HN 0.205 nan 8.310 nan 0.000 0.514 185 L N 1.280 122.321 121.223 -0.304 0.000 2.628 185 L HA 0.451 4.789 4.340 -0.003 0.000 0.229 185 L C 1.820 178.574 176.870 -0.194 0.000 1.137 185 L CA 0.594 55.266 54.840 -0.279 0.000 0.909 185 L CB -0.600 41.222 42.059 -0.395 0.000 1.137 185 L HN 0.558 nan 8.230 nan 0.000 0.470 186 G N -0.715 107.980 108.800 -0.174 0.000 2.159 186 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.256 186 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.256 186 G C 0.389 175.177 174.900 -0.186 0.000 0.977 186 G CA 0.147 45.155 45.100 -0.153 0.000 0.652 186 G HN 0.275 nan 8.290 nan 0.000 0.531 187 L N 0.041 121.139 121.223 -0.209 0.000 2.418 187 L HA 0.506 4.844 4.340 -0.003 0.000 0.265 187 L C 0.815 177.495 176.870 -0.317 0.000 1.143 187 L CA -0.464 54.230 54.840 -0.244 0.000 0.809 187 L CB 0.948 42.889 42.059 -0.197 0.000 1.124 187 L HN 0.023 nan 8.230 nan 0.000 0.456 188 K N 1.466 121.549 120.400 -0.527 0.000 2.159 188 K HA 0.537 4.856 4.320 -0.003 0.000 0.266 188 K C -1.024 175.339 176.600 -0.395 0.000 0.975 188 K CA -0.542 55.347 56.287 -0.663 0.000 0.865 188 K CB 2.333 33.949 32.500 -1.474 0.000 1.087 188 K HN 0.340 nan 8.250 nan 0.000 0.446 189 V N 2.616 122.448 119.914 -0.138 0.000 2.540 189 V HA 0.488 4.606 4.120 -0.003 0.000 0.302 189 V C -1.171 174.998 176.094 0.124 0.000 1.035 189 V CA -0.587 61.722 62.300 0.016 0.000 0.873 189 V CB 1.503 33.316 31.823 -0.018 0.000 0.992 189 V HN 0.696 nan 8.190 nan 0.000 0.428 190 N N 3.753 122.545 118.700 0.153 0.000 2.518 190 N HA 0.994 5.732 4.740 -0.003 0.000 0.284 190 N C -0.205 175.348 175.510 0.071 0.000 1.230 190 N CA 0.204 53.330 53.050 0.128 0.000 0.941 190 N CB 2.046 40.601 38.487 0.113 0.000 1.219 190 N HN 1.220 nan 8.380 nan 0.000 0.560 191 A N -2.047 120.812 122.820 0.065 0.000 2.483 191 A HA 0.741 5.059 4.320 -0.003 0.000 0.306 191 A C 0.200 177.840 177.584 0.093 0.000 1.137 191 A CA 0.181 52.260 52.037 0.070 0.000 0.626 191 A CB 0.560 19.576 19.000 0.028 0.000 1.352 191 A HN 0.869 nan 8.150 nan 0.000 0.508 192 G N -1.534 107.342 108.800 0.126 0.000 3.006 192 G HA2 0.007 3.965 3.960 -0.003 0.000 0.195 192 G HA3 0.007 3.965 3.960 -0.003 0.000 0.195 192 G C 0.168 175.162 174.900 0.157 0.000 1.034 192 G CA 0.518 45.684 45.100 0.110 0.000 0.807 192 G HN 1.761 nan 8.290 nan 0.000 0.469 193 H N 1.013 120.188 119.070 0.174 0.000 3.070 193 H HA 0.398 4.952 4.556 -0.003 0.000 0.313 193 H C 1.629 177.087 175.328 0.216 0.000 0.997 193 H CA 2.206 58.370 56.048 0.193 0.000 1.438 193 H CB 0.497 30.425 29.762 0.275 0.000 1.455 193 H HN 1.427 nan 8.280 nan 0.000 0.575 194 G N 3.871 112.548 108.800 -0.205 0.000 2.184 194 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.264 194 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.264 194 G C 0.314 175.258 174.900 0.073 0.000 0.975 194 G CA 0.306 45.403 45.100 -0.005 0.000 0.642 194 G HN 0.638 nan 8.290 nan 0.000 0.536 195 L N 1.327 122.594 121.223 0.073 0.000 2.461 195 L HA 0.510 4.848 4.340 -0.003 0.000 0.272 195 L C 1.335 178.198 176.870 -0.012 0.000 1.197 195 L CA 0.840 55.725 54.840 0.074 0.000 0.836 195 L CB 0.757 42.852 42.059 0.060 0.000 1.105 195 L HN 0.513 nan 8.230 nan 0.000 0.477 196 T N -2.191 112.357 114.554 -0.010 0.000 2.831 196 T HA 0.315 4.663 4.350 -0.003 0.000 0.287 196 T C 0.723 175.336 174.700 -0.146 0.000 1.070 196 T CA -0.583 61.482 62.100 -0.057 0.000 1.010 196 T CB 0.629 69.555 68.868 0.096 0.000 1.264 196 T HN 0.353 nan 8.240 nan 0.000 0.532 197 Y N -0.399 119.877 120.300 -0.040 0.000 2.497 197 Y HA 0.049 4.597 4.550 -0.003 0.000 0.292 197 Y C 2.244 177.979 175.900 -0.274 0.000 1.137 197 Y CA 1.311 59.311 58.100 -0.167 0.000 1.285 197 Y CB -0.453 37.854 38.460 -0.256 0.000 0.991 197 Y HN 0.765 nan 8.280 nan 0.000 0.556 198 H N -1.542 117.611 119.070 0.137 0.000 2.622 198 H HA 0.119 4.673 4.556 -0.002 0.000 0.269 198 H C 1.100 176.470 175.328 0.071 0.000 0.977 198 H CA 0.671 56.775 56.048 0.093 0.000 1.179 198 H CB 0.172 29.976 29.762 0.070 0.000 1.458 198 H HN 0.476 nan 8.280 nan 0.000 0.531 199 N N -0.545 118.247 118.700 0.152 0.000 2.143 199 N HA -0.010 4.729 4.740 -0.003 0.000 0.222 199 N C 0.921 176.578 175.510 0.245 0.000 1.264 199 N CA 0.168 53.327 53.050 0.182 0.000 0.897 199 N CB 0.430 38.953 38.487 0.060 0.000 1.092 199 N HN 0.040 nan 8.380 nan 0.000 0.516 200 V N 1.851 121.836 119.914 0.118 0.000 2.427 200 V HA -0.130 3.988 4.120 -0.003 0.000 0.248 200 V C 2.191 178.314 176.094 0.048 0.000 1.051 200 V CA 1.695 64.035 62.300 0.067 0.000 1.048 200 V CB -0.408 31.392 31.823 -0.039 0.000 0.666 200 V HN 0.215 nan 8.190 nan 0.000 0.456 201 K N 0.228 120.659 120.400 0.052 0.000 2.063 201 K HA -0.149 4.169 4.320 -0.003 0.000 0.208 201 K C 2.236 178.853 176.600 0.029 0.000 1.048 201 K CA 1.536 57.844 56.287 0.034 0.000 0.928 201 K CB -0.465 32.059 32.500 0.040 0.000 0.713 201 K HN 0.568 nan 8.250 nan 0.000 0.442 202 A N 1.346 124.201 122.820 0.058 0.000 1.972 202 A HA -0.142 4.176 4.320 -0.003 0.000 0.219 202 A C 1.993 179.536 177.584 -0.069 0.000 1.169 202 A CA 1.179 53.228 52.037 0.021 0.000 0.635 202 A CB -0.324 18.728 19.000 0.087 0.000 0.810 202 A HN 0.103 nan 8.150 nan 0.000 0.446 203 I N -0.389 120.119 120.570 -0.103 0.000 2.333 203 I HA -0.103 4.066 4.170 -0.003 0.000 0.246 203 I C 2.867 178.939 176.117 -0.074 0.000 1.106 203 I CA 1.225 62.431 61.300 -0.157 0.000 1.411 203 I CB -1.620 36.273 38.000 -0.179 0.000 1.082 203 I HN 0.331 nan 8.210 nan 0.000 0.420 204 A N 0.930 123.726 122.820 -0.040 0.000 2.019 204 A HA -0.070 4.248 4.320 -0.003 0.000 0.219 204 A C 2.430 180.000 177.584 -0.023 0.000 1.164 204 A CA 1.654 53.675 52.037 -0.027 0.000 0.644 204 A CB -0.582 18.406 19.000 -0.019 0.000 0.805 204 A HN 0.400 nan 8.150 nan 0.000 0.449 205 A N -0.414 122.393 122.820 -0.023 0.000 2.119 205 A HA 0.216 4.535 4.320 -0.003 0.000 0.217 205 A C 0.972 178.543 177.584 -0.020 0.000 1.153 205 A CA 0.073 52.101 52.037 -0.016 0.000 0.692 205 A CB -0.457 18.538 19.000 -0.009 0.000 0.799 205 A HN 0.468 nan 8.150 nan 0.000 0.458 206 I N 1.054 121.605 120.570 -0.032 0.000 2.664 206 I HA 0.013 4.181 4.170 -0.003 0.000 0.284 206 I C -1.466 174.641 176.117 -0.017 0.000 1.154 206 I CA -1.270 60.012 61.300 -0.030 0.000 1.402 206 I CB 0.985 38.957 38.000 -0.047 0.000 1.395 206 I HN 0.103 nan 8.210 nan 0.000 0.545 207 P HA -0.179 nan 4.420 nan 0.000 0.217 207 P C 0.862 178.162 177.300 0.001 0.000 1.148 207 P CA 1.264 64.362 63.100 -0.004 0.000 0.828 207 P CB 0.225 31.923 31.700 -0.004 0.000 0.783 208 E N -1.815 118.383 120.200 -0.003 0.000 2.427 208 E HA 0.018 4.366 4.350 -0.003 0.000 0.196 208 E C 0.555 177.167 176.600 0.020 0.000 1.028 208 E CA 0.337 56.737 56.400 -0.001 0.000 0.864 208 E CB -0.515 29.176 29.700 -0.015 0.000 0.813 208 E HN 0.186 nan 8.360 nan 0.000 0.514 209 M N 0.835 120.448 119.600 0.022 0.000 2.246 209 M HA -0.018 4.461 4.480 -0.003 0.000 0.350 209 M C 1.211 177.566 176.300 0.093 0.000 1.406 209 M CA 0.769 56.097 55.300 0.047 0.000 1.089 209 M CB 0.299 32.908 32.600 0.015 0.000 1.782 209 M HN 0.183 nan 8.290 nan 0.000 0.457 210 H N 2.175 121.265 119.070 0.032 0.000 2.379 210 H HA 0.260 4.815 4.556 -0.003 0.000 0.308 210 H C -0.316 175.042 175.328 0.050 0.000 1.047 210 H CA 0.774 56.860 56.048 0.064 0.000 1.371 210 H CB 0.984 30.835 29.762 0.148 0.000 1.449 210 H HN 0.746 nan 8.280 nan 0.000 0.564 211 E N 0.624 120.893 120.200 0.115 0.000 2.308 211 E HA 0.342 4.690 4.350 -0.003 0.000 0.275 211 E C -1.491 175.113 176.600 0.007 0.000 0.890 211 E CA -0.580 55.810 56.400 -0.016 0.000 0.754 211 E CB 2.167 31.851 29.700 -0.026 0.000 1.207 211 E HN 0.222 nan 8.360 nan 0.000 0.426 212 L N 3.739 124.949 121.223 -0.023 0.000 2.272 212 L HA 0.460 4.799 4.340 -0.003 0.000 0.289 212 L C -0.413 176.444 176.870 -0.022 0.000 1.032 212 L CA -0.952 53.882 54.840 -0.010 0.000 0.810 212 L CB 1.192 43.239 42.059 -0.020 0.000 1.205 212 L HN 0.402 nan 8.230 nan 0.000 0.422 213 N N 5.404 124.101 118.700 -0.004 0.000 2.457 213 N HA 0.544 5.282 4.740 -0.003 0.000 0.250 213 N C -0.761 174.742 175.510 -0.011 0.000 0.982 213 N CA -0.131 52.909 53.050 -0.017 0.000 0.941 213 N CB 1.973 40.451 38.487 -0.014 0.000 1.120 213 N HN 0.463 nan 8.380 nan 0.000 0.505 214 I N 0.197 120.741 120.570 -0.043 0.000 2.545 214 I HA 0.456 4.625 4.170 -0.003 0.000 0.292 214 I C 1.034 177.103 176.117 -0.079 0.000 1.040 214 I CA -0.654 60.608 61.300 -0.063 0.000 1.068 214 I CB 2.350 40.297 38.000 -0.089 0.000 1.251 214 I HN 0.478 nan 8.210 nan 0.000 0.424 215 G N 1.794 110.538 108.800 -0.094 0.000 2.443 215 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.188 215 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.188 215 G C 1.106 175.975 174.900 -0.052 0.000 1.654 215 G CA 0.307 45.340 45.100 -0.112 0.000 0.685 215 G HN 0.626 nan 8.290 nan 0.000 0.694 216 H N 1.363 120.350 119.070 -0.139 0.000 2.272 216 H HA -0.174 4.381 4.556 -0.003 0.000 0.289 216 H C 2.680 178.050 175.328 0.070 0.000 1.100 216 H CA 3.103 59.174 56.048 0.039 0.000 1.209 216 H CB -0.461 29.351 29.762 0.082 0.000 1.348 216 H HN 0.336 nan 8.280 nan 0.000 0.481 217 A N 0.098 122.869 122.820 -0.082 0.000 1.978 217 A HA -0.129 4.190 4.320 -0.003 0.000 0.220 217 A C 2.758 180.369 177.584 0.046 0.000 1.170 217 A CA 1.745 53.736 52.037 -0.076 0.000 0.636 217 A CB -0.805 18.170 19.000 -0.042 0.000 0.810 217 A HN 0.539 nan 8.150 nan 0.000 0.448 218 I N -0.168 120.406 120.570 0.007 0.000 2.202 218 I HA -0.201 3.967 4.170 -0.003 0.000 0.242 218 I C 2.075 178.236 176.117 0.074 0.000 1.091 218 I CA 0.797 62.155 61.300 0.096 0.000 1.368 218 I CB -0.239 37.773 38.000 0.020 0.000 1.058 218 I HN 0.223 nan 8.210 nan 0.000 0.410 219 I N 0.972 121.556 120.570 0.023 0.000 2.286 219 I HA -0.179 3.989 4.170 -0.003 0.000 0.248 219 I C 2.659 178.776 176.117 0.001 0.000 1.115 219 I CA 1.684 63.004 61.300 0.033 0.000 1.392 219 I CB -2.106 35.947 38.000 0.089 0.000 1.065 219 I HN 0.234 nan 8.210 nan 0.000 0.418 220 G N 0.375 109.123 108.800 -0.087 0.000 2.443 220 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.219 220 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.219 220 G C 1.912 176.794 174.900 -0.030 0.000 1.131 220 G CA 0.693 45.727 45.100 -0.110 0.000 0.775 220 G HN 0.278 nan 8.290 nan 0.000 0.547 221 R N 0.684 121.195 120.500 0.018 0.000 2.075 221 R HA 0.283 4.621 4.340 -0.003 0.000 0.226 221 R C 2.765 179.053 176.300 -0.020 0.000 1.114 221 R CA 1.475 57.564 56.100 -0.019 0.000 0.972 221 R CB -0.635 29.636 30.300 -0.049 0.000 0.869 221 R HN 0.157 nan 8.270 nan 0.000 0.437 222 A N 0.644 123.473 122.820 0.015 0.000 1.917 222 A HA -0.179 4.139 4.320 -0.003 0.000 0.219 222 A C 2.228 179.817 177.584 0.009 0.000 1.182 222 A CA 2.056 54.102 52.037 0.016 0.000 0.633 222 A CB -1.160 17.861 19.000 0.034 0.000 0.819 222 A HN 0.350 nan 8.150 nan 0.000 0.448 223 V N -3.220 116.700 119.914 0.011 0.000 2.720 223 V HA -0.231 3.888 4.120 -0.003 0.000 0.256 223 V C 2.115 178.210 176.094 0.002 0.000 1.082 223 V CA 2.069 64.377 62.300 0.012 0.000 1.101 223 V CB -0.827 31.006 31.823 0.017 0.000 0.693 223 V HN 0.435 nan 8.190 nan 0.000 0.479 224 M N 0.296 119.890 119.600 -0.011 0.000 2.276 224 M HA 0.058 4.536 4.480 -0.003 0.000 0.262 224 M C 2.244 178.530 176.300 -0.022 0.000 1.098 224 M CA 1.943 57.233 55.300 -0.018 0.000 1.167 224 M CB -1.334 31.247 32.600 -0.031 0.000 1.337 224 M HN 0.415 nan 8.290 nan 0.000 0.446 225 T N -0.144 114.391 114.554 -0.031 0.000 3.037 225 T HA 0.356 4.704 4.350 -0.003 0.000 0.251 225 T C 0.471 175.160 174.700 -0.019 0.000 1.079 225 T CA 0.905 62.984 62.100 -0.035 0.000 1.067 225 T CB 0.158 68.985 68.868 -0.068 0.000 0.948 225 T HN 0.667 nan 8.240 nan 0.000 0.496 226 G N 0.662 109.459 108.800 -0.006 0.000 2.907 226 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.686 226 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.686 226 G C 0.355 175.263 174.900 0.013 0.000 1.115 226 G CA -0.416 44.687 45.100 0.005 0.000 0.760 226 G HN 0.229 nan 8.290 nan 0.000 0.620 227 L N 1.205 122.444 121.223 0.025 0.000 2.042 227 L HA -0.086 4.252 4.340 -0.003 0.000 0.210 227 L C 3.063 179.954 176.870 0.036 0.000 1.076 227 L CA 2.571 57.432 54.840 0.035 0.000 0.749 227 L CB -0.261 41.822 42.059 0.041 0.000 0.893 227 L HN 0.884 nan 8.230 nan 0.000 0.432 228 K N -0.014 120.404 120.400 0.031 0.000 2.001 228 K HA -0.259 4.059 4.320 -0.003 0.000 0.214 228 K C 1.610 178.227 176.600 0.027 0.000 1.050 228 K CA 2.258 58.563 56.287 0.030 0.000 0.934 228 K CB -0.104 32.410 32.500 0.024 0.000 0.718 228 K HN 0.295 nan 8.250 nan 0.000 0.443 229 D N 0.126 120.536 120.400 0.016 0.000 2.178 229 D HA -0.112 4.526 4.640 -0.003 0.000 0.201 229 D C 1.753 178.066 176.300 0.021 0.000 0.980 229 D CA 1.223 55.228 54.000 0.008 0.000 0.842 229 D CB -0.208 40.584 40.800 -0.014 0.000 0.948 229 D HN 0.394 nan 8.370 nan 0.000 0.472 230 A N 0.498 123.339 122.820 0.034 0.000 1.902 230 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 230 A C 2.508 180.198 177.584 0.177 0.000 1.181 230 A CA 1.170 53.265 52.037 0.097 0.000 0.623 230 A CB -0.701 18.358 19.000 0.099 0.000 0.818 230 A HN 0.147 nan 8.150 nan 0.000 0.443 231 V N -0.247 119.727 119.914 0.100 0.000 2.307 231 V HA -0.203 3.916 4.120 -0.003 0.000 0.245 231 V C 3.068 179.204 176.094 0.069 0.000 1.045 231 V CA 1.867 64.211 62.300 0.073 0.000 1.024 231 V CB -1.171 30.677 31.823 0.042 0.000 0.651 231 V HN 0.609 nan 8.190 nan 0.000 0.449 232 A N -0.620 122.235 122.820 0.058 0.000 1.902 232 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 232 A C 2.206 179.828 177.584 0.064 0.000 1.181 232 A CA 1.688 53.753 52.037 0.046 0.000 0.623 232 A CB -0.422 18.597 19.000 0.030 0.000 0.818 232 A HN 0.512 nan 8.150 nan 0.000 0.443 233 E N -0.991 119.268 120.200 0.097 0.000 2.051 233 E HA -0.209 4.139 4.350 -0.003 0.000 0.192 233 E C 1.943 178.660 176.600 0.195 0.000 0.991 233 E CA 1.592 58.070 56.400 0.129 0.000 0.799 233 E CB -0.425 29.336 29.700 0.102 0.000 0.748 233 E HN 0.603 nan 8.360 nan 0.000 0.449 234 M N 1.289 121.036 119.600 0.245 0.000 2.086 234 M HA -0.172 4.307 4.480 -0.003 0.000 0.261 234 M C 2.013 178.314 176.300 0.002 0.000 1.067 234 M CA 1.665 56.986 55.300 0.036 0.000 1.116 234 M CB -0.201 32.322 32.600 -0.129 0.000 1.348 234 M HN -0.163 nan 8.290 nan 0.000 0.407 235 K N -0.191 120.219 120.400 0.016 0.000 2.097 235 K HA -0.136 4.182 4.320 -0.003 0.000 0.206 235 K C 2.204 178.808 176.600 0.008 0.000 1.049 235 K CA 1.641 57.928 56.287 0.001 0.000 0.933 235 K CB -0.407 32.096 32.500 0.004 0.000 0.717 235 K HN 0.435 nan 8.250 nan 0.000 0.442 236 R N 0.089 120.603 120.500 0.024 0.000 2.073 236 R HA -0.072 4.266 4.340 -0.003 0.000 0.234 236 R C 2.137 178.448 176.300 0.019 0.000 1.134 236 R CA 1.603 57.715 56.100 0.021 0.000 0.952 236 R CB -0.330 29.986 30.300 0.028 0.000 0.850 236 R HN 0.222 nan 8.270 nan 0.000 0.433 237 L N 0.154 121.394 121.223 0.027 0.000 2.083 237 L HA -0.190 4.148 4.340 -0.003 0.000 0.209 237 L C 2.656 179.529 176.870 0.004 0.000 1.083 237 L CA 1.399 56.251 54.840 0.020 0.000 0.752 237 L CB -0.321 41.755 42.059 0.028 0.000 0.899 237 L HN 0.301 nan 8.230 nan 0.000 0.433 238 M N -0.649 118.946 119.600 -0.008 0.000 2.117 238 M HA -0.209 4.269 4.480 -0.003 0.000 0.262 238 M C 2.230 178.523 176.300 -0.010 0.000 1.065 238 M CA 1.732 57.023 55.300 -0.016 0.000 1.114 238 M CB -0.271 32.312 32.600 -0.028 0.000 1.361 238 M HN 0.218 nan 8.290 nan 0.000 0.408 239 L N -0.624 120.595 121.223 -0.007 0.000 2.156 239 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 239 L C 2.185 179.055 176.870 -0.000 0.000 1.095 239 L CA 1.132 55.968 54.840 -0.005 0.000 0.770 239 L CB -0.714 41.343 42.059 -0.004 0.000 0.914 239 L HN 0.360 nan 8.230 nan 0.000 0.439 240 E N 0.534 120.736 120.200 0.004 0.000 2.077 240 E HA -0.224 4.124 4.350 -0.003 0.000 0.193 240 E C 2.326 178.930 176.600 0.007 0.000 0.989 240 E CA 1.221 57.626 56.400 0.007 0.000 0.800 240 E CB -0.126 29.581 29.700 0.011 0.000 0.746 240 E HN 0.481 nan 8.360 nan 0.000 0.452 241 A N 1.395 124.219 122.820 0.006 0.000 1.940 241 A HA -0.177 4.141 4.320 -0.003 0.000 0.219 241 A C 1.982 179.568 177.584 0.002 0.000 1.176 241 A CA 1.198 53.239 52.037 0.006 0.000 0.631 241 A CB -0.270 18.732 19.000 0.004 0.000 0.814 241 A HN 0.043 nan 8.150 nan 0.000 0.446 242 R N -0.155 120.344 120.500 -0.002 0.000 2.299 242 R HA 0.060 4.398 4.340 -0.003 0.000 0.197 242 R C 1.121 177.421 176.300 -0.000 0.000 0.971 242 R CA 0.571 56.669 56.100 -0.003 0.000 1.030 242 R CB -0.439 29.857 30.300 -0.007 0.000 0.932 242 R HN 0.469 nan 8.270 nan 0.000 0.477 243 G N 0.000 108.801 108.800 0.002 0.000 5.446 243 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 243 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 243 G CA 0.000 45.102 45.100 0.003 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925