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 1cet_1_A DATA FIRST_RESID 18 DATA SEQUENCE APKAKIVLVG SGMIGGXVMA TLIVQKNLGD VVXLFDIVKN MPHGKALDTS DATA SEQUENCE HTNVMYSNCK VSGSXNTYDD LAGSDVVIVT AGFTXXXXXX NRLDLLPLNN DATA SEQUENCE KIMIEIGGHI KKNCNAFIIV VTNPVDVMVQ LLHQHSGVPK NKIIGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NAHIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE LISDAEXLEA IFDRTVNTAL EIVNLHASPY VAPAAAIIEM AESYLKDLKK DATA SEQUENCE VLICSTLLEG QYGHSDXIFG GTPVVLGANG VEXQVIELQL NSEEKAKFDE DATA SEQUENCE AIAETKRMKA LA 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.592 177.584 0.013 0.000 1.274 18 A CA 0.000 52.045 52.037 0.013 0.000 0.836 18 A CB 0.000 19.008 19.000 0.014 0.000 0.831 19 P HA 0.102 nan 4.420 nan 0.000 0.253 19 P C 0.018 177.324 177.300 0.010 0.000 1.281 19 P CA 0.417 63.523 63.100 0.009 0.000 0.792 19 P CB 0.087 31.790 31.700 0.004 0.000 1.193 20 K N 1.138 121.545 120.400 0.013 0.000 2.412 20 K HA 0.331 4.652 4.320 0.002 0.000 0.281 20 K C 0.402 177.016 176.600 0.023 0.000 1.027 20 K CA -0.342 55.954 56.287 0.016 0.000 0.989 20 K CB 0.477 32.987 32.500 0.017 0.000 0.935 20 K HN 0.060 nan 8.250 nan 0.000 0.475 21 A N 3.953 126.790 122.820 0.027 0.000 2.483 21 A HA 0.022 4.343 4.320 0.002 0.000 0.238 21 A C -0.088 177.523 177.584 0.044 0.000 1.070 21 A CA 0.265 52.328 52.037 0.043 0.000 0.770 21 A CB 0.235 19.267 19.000 0.054 0.000 1.008 21 A HN 0.748 nan 8.150 nan 0.000 0.497 22 K N 2.007 122.439 120.400 0.053 0.000 2.358 22 K HA 0.587 4.908 4.320 0.002 0.000 0.260 22 K C -1.567 175.064 176.600 0.051 0.000 0.956 22 K CA -0.305 56.008 56.287 0.043 0.000 0.834 22 K CB 0.631 33.153 32.500 0.037 0.000 1.102 22 K HN 0.613 nan 8.250 nan 0.000 0.431 23 I N 4.611 125.207 120.570 0.043 0.000 2.355 23 I HA 0.231 4.402 4.170 0.002 0.000 0.288 23 I C -0.714 175.419 176.117 0.027 0.000 0.999 23 I CA -1.055 60.272 61.300 0.044 0.000 1.163 23 I CB 1.905 39.934 38.000 0.048 0.000 1.316 23 I HN 0.223 nan 8.210 nan 0.000 0.454 24 V N 7.537 127.462 119.914 0.019 0.000 2.370 24 V HA 0.350 4.471 4.120 0.002 0.000 0.283 24 V C 0.094 176.193 176.094 0.009 0.000 1.023 24 V CA -0.558 61.746 62.300 0.006 0.000 0.857 24 V CB 1.518 33.328 31.823 -0.022 0.000 0.985 24 V HN 0.474 nan 8.190 nan 0.000 0.443 25 L N 5.785 127.021 121.223 0.022 0.000 2.270 25 L HA 0.387 4.729 4.340 0.002 0.000 0.286 25 L C -0.108 176.801 176.870 0.064 0.000 1.059 25 L CA -0.515 54.341 54.840 0.027 0.000 0.839 25 L CB 1.191 43.260 42.059 0.017 0.000 1.221 25 L HN 0.366 nan 8.230 nan 0.000 0.431 26 V N 3.564 123.512 119.914 0.057 0.000 2.326 26 V HA 0.504 4.625 4.120 0.002 0.000 0.249 26 V C 0.810 176.972 176.094 0.114 0.000 1.114 26 V CA 0.037 62.414 62.300 0.129 0.000 1.028 26 V CB -0.098 31.753 31.823 0.046 0.000 1.170 26 V HN 0.990 nan 8.190 nan 0.000 0.494 27 G N 3.259 112.122 108.800 0.106 0.000 3.162 27 G HA2 -0.028 3.934 3.960 0.002 0.000 0.599 27 G HA3 -0.028 3.934 3.960 0.002 0.000 0.599 27 G C -0.259 174.622 174.900 -0.032 0.000 1.335 27 G CA -0.499 44.603 45.100 0.003 0.000 1.091 27 G HN 0.458 nan 8.290 nan 0.000 0.570 28 S N 1.312 116.963 115.700 -0.082 0.000 2.484 28 S HA 0.544 5.016 4.470 0.002 0.000 0.242 28 S C 1.354 175.899 174.600 -0.091 0.000 1.158 28 S CA 0.206 58.353 58.200 -0.088 0.000 1.162 28 S CB 0.636 63.760 63.200 -0.127 0.000 0.850 28 S HN 1.252 nan 8.310 nan 0.000 0.477 29 G N 1.377 110.128 108.800 -0.083 0.000 2.624 29 G HA2 0.279 4.241 3.960 0.002 0.000 0.217 29 G HA3 0.279 4.241 3.960 0.002 0.000 0.217 29 G C 1.065 175.895 174.900 -0.116 0.000 1.506 29 G CA -0.278 44.762 45.100 -0.100 0.000 1.072 29 G HN 0.202 nan 8.290 nan 0.000 0.568 30 M N -0.418 119.075 119.600 -0.179 0.000 2.099 30 M HA 0.076 4.557 4.480 0.002 0.000 0.262 30 M C 2.624 178.881 176.300 -0.073 0.000 1.067 30 M CA 1.083 56.197 55.300 -0.310 0.000 1.124 30 M CB -1.232 30.940 32.600 -0.713 0.000 1.353 30 M HN 0.398 nan 8.290 nan 0.000 0.410 31 I N -0.410 120.173 120.570 0.021 0.000 2.286 31 I HA -0.192 3.980 4.170 0.002 0.000 0.248 31 I C 2.490 178.642 176.117 0.057 0.000 1.115 31 I CA 1.287 62.652 61.300 0.109 0.000 1.392 31 I CB -0.996 37.050 38.000 0.077 0.000 1.065 31 I HN 0.334 nan 8.210 nan 0.000 0.418 32 G N 0.718 109.525 108.800 0.011 0.000 2.440 32 G HA2 -0.112 3.849 3.960 0.002 0.000 0.218 32 G HA3 -0.112 3.849 3.960 0.002 0.000 0.218 32 G C 1.081 175.983 174.900 0.003 0.000 1.154 32 G CA 0.682 45.782 45.100 0.000 0.000 0.767 32 G HN 0.490 nan 8.290 nan 0.000 0.552 36 M N 0.878 120.502 119.600 0.040 0.000 2.086 36 M HA -0.124 4.358 4.480 0.002 0.000 0.261 36 M C 2.347 178.659 176.300 0.019 0.000 1.067 36 M CA 2.522 57.837 55.300 0.026 0.000 1.116 36 M CB -0.379 32.236 32.600 0.024 0.000 1.348 36 M HN 0.521 nan 8.290 nan 0.000 0.407 37 A N 0.045 122.873 122.820 0.013 0.000 1.877 37 A HA -0.162 4.160 4.320 0.002 0.000 0.216 37 A C 2.177 179.764 177.584 0.005 0.000 1.186 37 A CA 2.339 54.378 52.037 0.004 0.000 0.620 37 A CB -1.225 17.769 19.000 -0.010 0.000 0.822 37 A HN 0.470 nan 8.150 nan 0.000 0.443 38 T N 0.599 115.159 114.554 0.009 0.000 2.684 38 T HA -0.125 4.226 4.350 0.002 0.000 0.267 38 T C 1.806 176.514 174.700 0.013 0.000 1.036 38 T CA 1.570 63.677 62.100 0.011 0.000 1.148 38 T CB -0.419 68.460 68.868 0.018 0.000 0.863 38 T HN 0.359 nan 8.240 nan 0.000 0.436 39 L N 0.020 121.253 121.223 0.015 0.000 2.141 39 L HA -0.005 4.336 4.340 0.002 0.000 0.209 39 L C 2.434 179.315 176.870 0.018 0.000 1.094 39 L CA 0.981 55.830 54.840 0.015 0.000 0.763 39 L CB -0.540 41.526 42.059 0.012 0.000 0.908 39 L HN 0.277 nan 8.230 nan 0.000 0.437 40 I N -0.921 119.660 120.570 0.018 0.000 2.226 40 I HA -0.260 3.911 4.170 0.002 0.000 0.245 40 I C 2.400 178.529 176.117 0.020 0.000 1.100 40 I CA 1.040 62.353 61.300 0.021 0.000 1.374 40 I CB -0.177 37.836 38.000 0.021 0.000 1.057 40 I HN -0.002 nan 8.210 nan 0.000 0.413 41 V N 0.139 120.063 119.914 0.016 0.000 2.358 41 V HA -0.259 3.863 4.120 0.002 0.000 0.246 41 V C 2.481 178.591 176.094 0.026 0.000 1.047 41 V CA 1.518 63.828 62.300 0.017 0.000 1.035 41 V CB -0.702 31.126 31.823 0.008 0.000 0.658 41 V HN 0.433 nan 8.190 nan 0.000 0.452 42 Q N 0.466 120.282 119.800 0.025 0.000 2.112 42 Q HA -0.220 4.121 4.340 0.002 0.000 0.206 42 Q C 2.076 178.100 176.000 0.040 0.000 0.987 42 Q CA 1.630 57.453 55.803 0.034 0.000 0.858 42 Q CB -0.283 28.471 28.738 0.027 0.000 0.905 42 Q HN 0.622 nan 8.270 nan 0.000 0.420 43 K N 0.272 120.691 120.400 0.031 0.000 2.404 43 K HA 0.031 4.352 4.320 0.002 0.000 0.194 43 K C 0.233 176.850 176.600 0.029 0.000 1.023 43 K CA -0.001 56.303 56.287 0.028 0.000 1.094 43 K CB 0.188 32.700 32.500 0.021 0.000 0.841 43 K HN 0.082 nan 8.250 nan 0.000 0.523 44 N N 0.981 119.701 118.700 0.032 0.000 2.727 44 N HA -0.196 4.546 4.740 0.002 0.000 0.249 44 N C 0.276 175.800 175.510 0.024 0.000 1.048 44 N CA 0.114 53.182 53.050 0.031 0.000 0.714 44 N CB -0.955 37.554 38.487 0.037 0.000 0.959 44 N HN 0.082 nan 8.380 nan 0.000 0.544 45 L N -1.148 120.089 121.223 0.024 0.000 2.141 45 L HA 0.265 4.606 4.340 0.002 0.000 0.209 45 L C 1.690 178.576 176.870 0.027 0.000 1.094 45 L CA 2.004 56.859 54.840 0.025 0.000 0.763 45 L CB -0.695 41.382 42.059 0.030 0.000 0.908 45 L HN 0.599 nan 8.230 nan 0.000 0.437 46 G N -2.579 106.237 108.800 0.027 0.000 2.320 46 G HA2 0.069 4.030 3.960 0.002 0.000 0.297 46 G HA3 0.069 4.030 3.960 0.002 0.000 0.297 46 G C -1.703 173.212 174.900 0.024 0.000 1.344 46 G CA -0.910 44.206 45.100 0.027 0.000 0.851 46 G HN -0.191 nan 8.290 nan 0.000 0.567 47 D N -0.270 120.144 120.400 0.024 0.000 2.414 47 D HA 0.420 5.062 4.640 0.002 0.000 0.242 47 D C 0.250 176.561 176.300 0.018 0.000 1.129 47 D CA 0.418 54.429 54.000 0.019 0.000 0.885 47 D CB 1.789 42.600 40.800 0.019 0.000 1.198 47 D HN 0.284 nan 8.370 nan 0.000 0.437 48 V N 2.378 122.299 119.914 0.010 0.000 2.604 48 V HA 0.452 4.574 4.120 0.002 0.000 0.305 48 V C 0.512 176.605 176.094 -0.001 0.000 1.043 48 V CA -0.707 61.597 62.300 0.007 0.000 0.888 48 V CB 2.076 33.900 31.823 0.001 0.000 0.995 48 V HN 0.271 nan 8.190 nan 0.000 0.429 52 F N 3.714 123.566 119.950 -0.163 0.000 2.450 52 F HA 0.829 5.357 4.527 0.002 0.000 0.332 52 F C -0.364 175.312 175.800 -0.206 0.000 1.093 52 F CA 0.249 58.124 58.000 -0.208 0.000 1.003 52 F CB 1.258 40.127 39.000 -0.218 0.000 1.151 52 F HN 0.422 nan 8.300 nan 0.000 0.474 53 D N 3.588 123.198 120.400 -1.317 0.000 2.710 53 D HA 0.156 4.797 4.640 0.002 0.000 0.276 53 D C 0.196 175.863 176.300 -1.054 0.000 1.267 53 D CA -0.257 53.172 54.000 -0.951 0.000 0.772 53 D CB 1.504 42.047 40.800 -0.430 0.000 1.299 53 D HN 0.638 nan 8.370 nan 0.000 0.421 54 I N -1.073 119.138 120.570 -0.598 0.000 3.603 54 I HA 0.226 4.397 4.170 0.002 0.000 0.297 54 I C 0.305 176.270 176.117 -0.252 0.000 1.269 54 I CA -0.033 61.033 61.300 -0.391 0.000 1.361 54 I CB 0.284 38.166 38.000 -0.198 0.000 1.063 54 I HN -0.053 nan 8.210 nan 0.000 0.448 55 V N 3.223 122.992 119.914 -0.242 0.000 2.521 55 V HA 0.029 4.151 4.120 0.002 0.000 0.286 55 V C 0.681 176.686 176.094 -0.148 0.000 1.034 55 V CA -0.258 61.948 62.300 -0.156 0.000 1.045 55 V CB 0.562 32.303 31.823 -0.137 0.000 0.974 55 V HN 0.319 nan 8.190 nan 0.000 0.480 56 K N 5.016 125.361 120.400 -0.092 0.000 2.412 56 K HA 0.049 4.370 4.320 0.002 0.000 0.281 56 K C 1.034 177.624 176.600 -0.017 0.000 1.027 56 K CA 0.076 56.332 56.287 -0.053 0.000 0.989 56 K CB 0.099 32.577 32.500 -0.036 0.000 0.935 56 K HN 0.800 nan 8.250 nan 0.000 0.475 57 N N 1.835 120.576 118.700 0.067 0.000 2.806 57 N HA -0.337 4.404 4.740 0.002 0.000 0.224 57 N C 1.040 176.596 175.510 0.077 0.000 0.837 57 N CA 1.992 55.126 53.050 0.140 0.000 1.394 57 N CB -1.029 37.479 38.487 0.034 0.000 0.940 57 N HN 0.736 nan 8.380 nan 0.000 0.601 58 M N 1.027 120.619 119.600 -0.014 0.000 2.089 58 M HA -0.114 4.368 4.480 0.002 0.000 0.257 58 M C -1.165 175.092 176.300 -0.072 0.000 1.071 58 M CA 2.476 57.749 55.300 -0.045 0.000 1.096 58 M CB -1.616 30.940 32.600 -0.073 0.000 1.330 58 M HN 0.073 nan 8.290 nan 0.000 0.403 59 P HA -0.132 nan 4.420 nan 0.000 0.218 59 P C 1.270 178.446 177.300 -0.205 0.000 1.149 59 P CA 1.377 64.350 63.100 -0.212 0.000 0.817 59 P CB -0.530 30.969 31.700 -0.334 0.000 0.785 60 H N -0.965 118.058 119.070 -0.079 0.000 2.357 60 H HA 0.021 4.579 4.556 0.003 0.000 0.301 60 H C 2.226 177.519 175.328 -0.057 0.000 1.082 60 H CA 1.854 57.864 56.048 -0.062 0.000 1.342 60 H CB -0.945 28.784 29.762 -0.055 0.000 1.389 60 H HN 0.157 nan 8.280 nan 0.000 0.511 61 G N 1.083 109.922 108.800 0.065 0.000 2.402 61 G HA2 -0.218 3.743 3.960 0.002 0.000 0.216 61 G HA3 -0.218 3.743 3.960 0.002 0.000 0.216 61 G C 1.783 176.673 174.900 -0.016 0.000 1.162 61 G CA 0.395 45.507 45.100 0.020 0.000 0.777 61 G HN 0.316 nan 8.290 nan 0.000 0.539 62 K N 0.501 120.878 120.400 -0.038 0.000 2.097 62 K HA 0.124 4.445 4.320 0.002 0.000 0.205 62 K C 2.932 179.492 176.600 -0.067 0.000 1.050 62 K CA 0.813 57.069 56.287 -0.051 0.000 0.938 62 K CB -0.152 32.312 32.500 -0.061 0.000 0.718 62 K HN 0.259 nan 8.250 nan 0.000 0.442 63 A N 1.466 124.243 122.820 -0.072 0.000 1.902 63 A HA -0.161 4.161 4.320 0.002 0.000 0.217 63 A C 2.087 179.599 177.584 -0.120 0.000 1.181 63 A CA 1.131 53.118 52.037 -0.082 0.000 0.623 63 A CB -0.492 18.464 19.000 -0.074 0.000 0.818 63 A HN 0.204 nan 8.150 nan 0.000 0.443 64 L N 0.350 121.506 121.223 -0.111 0.000 1.994 64 L HA -0.166 4.175 4.340 0.002 0.000 0.208 64 L C 2.061 178.665 176.870 -0.444 0.000 1.071 64 L CA 2.761 57.477 54.840 -0.207 0.000 0.745 64 L CB -0.728 41.295 42.059 -0.060 0.000 0.892 64 L HN 0.488 nan 8.230 nan 0.000 0.431 65 D N -1.376 118.903 120.400 -0.202 0.000 2.106 65 D HA -0.209 4.433 4.640 0.002 0.000 0.191 65 D C 1.906 178.106 176.300 -0.167 0.000 0.997 65 D CA 2.080 56.011 54.000 -0.116 0.000 0.834 65 D CB -0.179 40.608 40.800 -0.022 0.000 0.956 65 D HN 0.404 nan 8.370 nan 0.000 0.448 66 T N -0.664 113.807 114.554 -0.139 0.000 2.788 66 T HA -0.161 4.190 4.350 0.002 0.000 0.268 66 T C 2.053 176.676 174.700 -0.128 0.000 1.044 66 T CA 1.844 63.887 62.100 -0.096 0.000 1.139 66 T CB -0.588 68.242 68.868 -0.064 0.000 0.867 66 T HN 0.328 nan 8.240 nan 0.000 0.454 67 S N 1.782 117.349 115.700 -0.222 0.000 2.400 67 S HA -0.252 4.220 4.470 0.002 0.000 0.232 67 S C 1.686 176.216 174.600 -0.116 0.000 1.025 67 S CA 1.476 59.567 58.200 -0.182 0.000 0.993 67 S CB -0.876 62.202 63.200 -0.203 0.000 0.808 67 S HN 0.751 nan 8.310 nan 0.000 0.478 68 H N 1.538 120.603 119.070 -0.009 0.000 2.491 68 H HA 0.013 4.570 4.556 0.003 0.000 0.290 68 H C 2.507 177.818 175.328 -0.028 0.000 1.050 68 H CA 1.256 57.293 56.048 -0.017 0.000 1.309 68 H CB -0.366 29.386 29.762 -0.016 0.000 1.392 68 H HN 0.736 nan 8.280 nan 0.000 0.554 69 T N -1.478 113.112 114.554 0.060 0.000 3.098 69 T HA -0.100 4.252 4.350 0.002 0.000 0.266 69 T C 1.702 176.398 174.700 -0.007 0.000 1.145 69 T CA 0.581 62.692 62.100 0.018 0.000 1.092 69 T CB -0.107 68.765 68.868 0.007 0.000 0.908 69 T HN 0.350 nan 8.240 nan 0.000 0.526 70 N N 1.123 119.825 118.700 0.003 0.000 2.223 70 N HA -0.065 4.676 4.740 0.002 0.000 0.185 70 N C 1.818 177.305 175.510 -0.039 0.000 1.016 70 N CA 1.200 54.247 53.050 -0.004 0.000 0.863 70 N CB -0.223 38.270 38.487 0.011 0.000 0.983 70 N HN 0.359 nan 8.380 nan 0.000 0.429 71 V N 1.334 121.219 119.914 -0.049 0.000 2.270 71 V HA -0.156 3.965 4.120 0.002 0.000 0.245 71 V C 1.729 177.675 176.094 -0.246 0.000 1.043 71 V CA 1.215 63.450 62.300 -0.108 0.000 1.014 71 V CB -0.380 31.402 31.823 -0.069 0.000 0.645 71 V HN 0.192 nan 8.190 nan 0.000 0.447 72 M N -0.048 119.436 119.600 -0.193 0.000 2.834 72 M HA 0.003 4.484 4.480 0.002 0.000 0.208 72 M C -0.402 175.689 176.300 -0.349 0.000 1.062 72 M CA 1.238 56.388 55.300 -0.251 0.000 1.049 72 M CB -0.856 31.677 32.600 -0.112 0.000 1.768 72 M HN 0.492 nan 8.290 nan 0.000 0.506 73 Y N -3.313 116.995 120.300 0.014 0.000 3.251 73 Y HA 0.316 4.868 4.550 0.002 0.000 0.216 73 Y C 0.263 176.170 175.900 0.011 0.000 0.833 73 Y CA -0.767 57.340 58.100 0.012 0.000 1.144 73 Y CB -0.376 38.089 38.460 0.009 0.000 1.256 73 Y HN -0.104 nan 8.280 nan 0.000 0.671 74 S N 0.755 116.518 115.700 0.105 0.000 2.766 74 S HA 0.507 4.978 4.470 0.002 0.000 0.307 74 S C -0.303 174.327 174.600 0.051 0.000 1.121 74 S CA -0.724 57.522 58.200 0.076 0.000 0.980 74 S CB 1.365 64.597 63.200 0.054 0.000 1.159 74 S HN 0.345 nan 8.310 nan 0.000 0.546 75 N N 0.689 119.413 118.700 0.040 0.000 2.673 75 N HA 0.307 5.049 4.740 0.002 0.000 0.265 75 N C -1.920 173.604 175.510 0.024 0.000 1.709 75 N CA -0.149 52.920 53.050 0.031 0.000 0.792 75 N CB 0.081 38.587 38.487 0.032 0.000 1.286 75 N HN 0.445 nan 8.380 nan 0.000 0.506 76 C N 1.256 120.568 119.300 0.020 0.000 2.345 76 C HA 0.466 4.928 4.460 0.002 0.000 0.323 76 C C 0.463 175.458 174.990 0.009 0.000 1.276 76 C CA -1.023 58.005 59.018 0.015 0.000 1.543 76 C CB 0.623 28.372 27.740 0.015 0.000 2.211 76 C HN 0.348 nan 8.230 nan 0.000 0.493 77 K N 1.729 122.135 120.400 0.009 0.000 2.350 77 K HA 0.481 4.803 4.320 0.002 0.000 0.279 77 K C -0.779 175.819 176.600 -0.004 0.000 1.027 77 K CA 0.041 56.330 56.287 0.004 0.000 0.969 77 K CB 0.686 33.191 32.500 0.010 0.000 0.954 77 K HN 0.495 nan 8.250 nan 0.000 0.474 78 V N 3.023 122.927 119.914 -0.016 0.000 2.409 78 V HA 0.233 4.355 4.120 0.002 0.000 0.290 78 V C -0.631 175.445 176.094 -0.031 0.000 1.017 78 V CA -0.732 61.551 62.300 -0.028 0.000 0.841 78 V CB 1.257 33.051 31.823 -0.047 0.000 1.003 78 V HN 0.919 nan 8.190 nan 0.000 0.426 79 S N 2.996 118.680 115.700 -0.026 0.000 2.599 79 S HA 0.931 5.402 4.470 0.002 0.000 0.294 79 S C -0.004 174.546 174.600 -0.083 0.000 1.094 79 S CA -0.381 57.806 58.200 -0.022 0.000 0.931 79 S CB 2.149 65.356 63.200 0.010 0.000 1.093 79 S HN 0.957 nan 8.310 nan 0.000 0.488 80 G N -0.092 108.606 108.800 -0.170 0.000 2.511 80 G HA2 0.693 4.655 3.960 0.002 0.000 0.316 80 G HA3 0.693 4.655 3.960 0.002 0.000 0.316 80 G C -0.492 174.090 174.900 -0.530 0.000 1.210 80 G CA -0.410 44.407 45.100 -0.472 0.000 0.969 80 G HN 1.217 nan 8.290 nan 0.000 0.492 84 T N -1.579 113.060 114.554 0.142 0.000 2.841 84 T HA 0.278 4.630 4.350 0.002 0.000 0.285 84 T C 0.349 175.137 174.700 0.147 0.000 0.991 84 T CA -0.364 61.837 62.100 0.167 0.000 0.966 84 T CB 0.768 69.690 68.868 0.090 0.000 0.962 84 T HN 0.070 nan 8.240 nan 0.000 0.438 85 Y N 2.485 122.766 120.300 -0.030 0.000 2.384 85 Y HA -0.070 4.482 4.550 0.002 0.000 0.289 85 Y C 2.245 177.965 175.900 -0.300 0.000 1.152 85 Y CA 1.496 59.311 58.100 -0.474 0.000 1.258 85 Y CB -0.186 37.684 38.460 -0.983 0.000 0.979 85 Y HN 0.740 nan 8.280 nan 0.000 0.549 86 D N 0.240 120.641 120.400 0.002 0.000 2.190 86 D HA -0.184 4.458 4.640 0.002 0.000 0.200 86 D C 1.170 177.472 176.300 0.003 0.000 0.992 86 D CA 1.390 55.401 54.000 0.019 0.000 0.854 86 D CB -0.237 40.586 40.800 0.038 0.000 0.936 86 D HN 0.277 nan 8.370 nan 0.000 0.462 87 D N -0.296 120.099 120.400 -0.008 0.000 2.392 87 D HA -0.072 4.570 4.640 0.002 0.000 0.228 87 D C 1.803 178.083 176.300 -0.034 0.000 1.003 87 D CA 0.074 54.070 54.000 -0.006 0.000 0.917 87 D CB -0.010 40.802 40.800 0.021 0.000 0.890 87 D HN 0.378 nan 8.370 nan 0.000 0.532 88 L N 0.340 121.529 121.223 -0.057 0.000 2.395 88 L HA 0.058 4.400 4.340 0.002 0.000 0.218 88 L C 1.128 177.993 176.870 -0.008 0.000 1.130 88 L CA -0.129 54.681 54.840 -0.050 0.000 0.826 88 L CB -0.071 41.959 42.059 -0.048 0.000 0.941 88 L HN -0.101 nan 8.230 nan 0.000 0.451 89 A N -0.100 122.722 122.820 0.004 0.000 2.520 89 A HA 0.376 4.698 4.320 0.002 0.000 0.245 89 A C 1.397 178.992 177.584 0.018 0.000 1.072 89 A CA 0.618 52.665 52.037 0.016 0.000 0.761 89 A CB -0.224 18.788 19.000 0.020 0.000 1.004 89 A HN 0.549 nan 8.150 nan 0.000 0.499 90 G N 1.910 110.724 108.800 0.024 0.000 2.179 90 G HA2 -0.226 3.736 3.960 0.002 0.000 0.260 90 G HA3 -0.226 3.736 3.960 0.002 0.000 0.260 90 G C 0.496 175.417 174.900 0.035 0.000 0.977 90 G CA 0.376 45.493 45.100 0.029 0.000 0.641 90 G HN 1.220 nan 8.290 nan 0.000 0.533 91 S N 0.856 116.575 115.700 0.031 0.000 2.537 91 S HA 0.321 4.793 4.470 0.002 0.000 0.286 91 S C 0.948 175.586 174.600 0.062 0.000 1.299 91 S CA 0.162 58.385 58.200 0.037 0.000 1.067 91 S CB 1.108 64.319 63.200 0.019 0.000 0.864 91 S HN 0.337 nan 8.310 nan 0.000 0.494 92 D N 1.218 121.669 120.400 0.086 0.000 2.323 92 D HA 0.102 4.743 4.640 0.002 0.000 0.218 92 D C 0.011 176.410 176.300 0.165 0.000 0.973 92 D CA 0.880 54.964 54.000 0.140 0.000 0.890 92 D CB 0.493 41.385 40.800 0.154 0.000 1.011 92 D HN 0.264 nan 8.370 nan 0.000 0.499 93 V N 1.448 121.435 119.914 0.122 0.000 2.686 93 V HA 0.329 4.451 4.120 0.002 0.000 0.306 93 V C -0.431 175.690 176.094 0.046 0.000 1.065 93 V CA -0.765 61.598 62.300 0.104 0.000 0.894 93 V CB 2.934 34.846 31.823 0.148 0.000 1.004 93 V HN -0.248 nan 8.190 nan 0.000 0.424 94 V N 5.866 125.781 119.914 0.002 0.000 2.483 94 V HA 0.550 4.671 4.120 0.002 0.000 0.297 94 V C -0.506 175.565 176.094 -0.038 0.000 1.027 94 V CA -0.354 61.933 62.300 -0.021 0.000 0.855 94 V CB 1.854 33.654 31.823 -0.039 0.000 0.995 94 V HN 0.714 nan 8.190 nan 0.000 0.424 95 I N 5.258 125.818 120.570 -0.017 0.000 2.355 95 I HA 0.424 4.595 4.170 0.002 0.000 0.288 95 I C -0.461 175.647 176.117 -0.015 0.000 0.999 95 I CA -0.783 60.505 61.300 -0.020 0.000 1.163 95 I CB 1.888 39.888 38.000 0.001 0.000 1.316 95 I HN 0.262 nan 8.210 nan 0.000 0.454 96 V N 5.366 125.263 119.914 -0.028 0.000 2.348 96 V HA 0.215 4.337 4.120 0.002 0.000 0.270 96 V C 0.993 177.078 176.094 -0.015 0.000 1.037 96 V CA -0.121 62.171 62.300 -0.014 0.000 0.872 96 V CB 0.952 32.762 31.823 -0.021 0.000 1.002 96 V HN 0.936 nan 8.190 nan 0.000 0.464 97 T N 0.942 115.493 114.554 -0.006 0.000 3.004 97 T HA 0.371 4.723 4.350 0.002 0.000 0.266 97 T C 0.828 175.514 174.700 -0.023 0.000 0.986 97 T CA 0.470 62.564 62.100 -0.011 0.000 0.902 97 T CB 0.425 69.288 68.868 -0.008 0.000 1.118 97 T HN 0.743 nan 8.240 nan 0.000 0.522 98 A N 0.741 123.549 122.820 -0.020 0.000 2.520 98 A HA 0.611 4.932 4.320 0.002 0.000 0.235 98 A C 0.910 178.444 177.584 -0.084 0.000 1.065 98 A CA 0.478 52.482 52.037 -0.054 0.000 0.764 98 A CB -0.744 18.247 19.000 -0.016 0.000 1.002 98 A HN 1.551 nan 8.150 nan 0.000 0.502 99 G N 0.001 108.697 108.800 -0.174 0.000 2.301 99 G HA2 0.422 4.384 3.960 0.002 0.000 0.290 99 G HA3 0.422 4.384 3.960 0.002 0.000 0.290 99 G C -0.808 173.977 174.900 -0.192 0.000 1.669 99 G CA -1.084 43.908 45.100 -0.180 0.000 0.945 99 G HN 0.599 nan 8.290 nan 0.000 0.710 100 F N 0.984 120.942 119.950 0.013 0.000 2.506 100 F HA 0.603 5.131 4.527 0.003 0.000 0.351 100 F C 1.446 177.249 175.800 0.006 0.000 1.136 100 F CA 0.514 58.518 58.000 0.007 0.000 1.298 100 F CB 1.386 40.390 39.000 0.007 0.000 1.145 100 F HN 0.458 nan 8.300 nan 0.000 0.593 109 R N -0.326 120.173 120.500 -0.002 0.000 2.115 109 R HA 0.121 4.462 4.340 0.002 0.000 0.230 109 R C 1.491 177.795 176.300 0.006 0.000 1.111 109 R CA 1.080 57.182 56.100 0.004 0.000 0.976 109 R CB -0.199 30.102 30.300 0.002 0.000 0.870 109 R HN 0.352 nan 8.270 nan 0.000 0.445 110 L N 0.891 122.114 121.223 0.001 0.000 2.362 110 L HA -0.135 4.207 4.340 0.002 0.000 0.219 110 L C 1.185 178.054 176.870 -0.000 0.000 1.134 110 L CA 1.590 56.431 54.840 0.001 0.000 0.807 110 L CB -0.405 41.653 42.059 -0.001 0.000 0.927 110 L HN 0.079 nan 8.230 nan 0.000 0.447 111 D N -1.115 119.281 120.400 -0.007 0.000 2.269 111 D HA -0.067 4.574 4.640 0.002 0.000 0.208 111 D C 2.037 178.325 176.300 -0.020 0.000 0.963 111 D CA 0.555 54.544 54.000 -0.018 0.000 0.864 111 D CB 0.268 41.050 40.800 -0.030 0.000 0.936 111 D HN 0.146 nan 8.370 nan 0.000 0.505 112 L N 0.423 121.646 121.223 -0.001 0.000 2.418 112 L HA 0.055 4.397 4.340 0.002 0.000 0.218 112 L C 2.297 179.201 176.870 0.056 0.000 1.125 112 L CA 0.535 55.391 54.840 0.027 0.000 0.835 112 L CB -1.047 41.054 42.059 0.069 0.000 0.953 112 L HN 0.099 nan 8.230 nan 0.000 0.454 113 L N 0.838 122.083 121.223 0.037 0.000 1.978 113 L HA -0.219 4.123 4.340 0.002 0.000 0.218 113 L C 0.043 176.941 176.870 0.047 0.000 1.075 113 L CA 1.950 56.813 54.840 0.039 0.000 0.767 113 L CB -1.953 40.120 42.059 0.023 0.000 0.890 113 L HN 0.242 nan 8.230 nan 0.000 0.434 114 P HA -0.160 nan 4.420 nan 0.000 0.217 114 P C 1.828 179.159 177.300 0.051 0.000 1.150 114 P CA 1.214 64.333 63.100 0.032 0.000 0.832 114 P CB 0.032 31.740 31.700 0.012 0.000 0.787 115 L N 0.505 121.762 121.223 0.057 0.000 2.017 115 L HA -0.098 4.243 4.340 0.002 0.000 0.208 115 L C 2.206 179.216 176.870 0.233 0.000 1.073 115 L CA 1.804 56.713 54.840 0.116 0.000 0.745 115 L CB -2.140 39.929 42.059 0.018 0.000 0.894 115 L HN -0.026 nan 8.230 nan 0.000 0.432 116 N N -0.377 118.453 118.700 0.217 0.000 2.309 116 N HA -0.168 4.573 4.740 0.002 0.000 0.182 116 N C 1.644 177.217 175.510 0.106 0.000 1.018 116 N CA 0.766 53.919 53.050 0.172 0.000 0.876 116 N CB -0.387 38.179 38.487 0.130 0.000 0.972 116 N HN 0.355 nan 8.380 nan 0.000 0.434 117 N N 1.418 120.174 118.700 0.093 0.000 2.244 117 N HA -0.076 4.666 4.740 0.002 0.000 0.183 117 N C 1.294 176.836 175.510 0.054 0.000 1.016 117 N CA 1.130 54.233 53.050 0.089 0.000 0.866 117 N CB 0.069 38.607 38.487 0.086 0.000 0.980 117 N HN 0.179 nan 8.380 nan 0.000 0.430 118 K N -0.124 120.307 120.400 0.052 0.000 2.097 118 K HA -0.017 4.304 4.320 0.002 0.000 0.206 118 K C 1.957 178.573 176.600 0.027 0.000 1.049 118 K CA 1.006 57.305 56.287 0.021 0.000 0.933 118 K CB -0.051 32.487 32.500 0.063 0.000 0.717 118 K HN 0.281 nan 8.250 nan 0.000 0.442 119 I N 0.716 121.327 120.570 0.068 0.000 2.252 119 I HA -0.261 3.910 4.170 0.002 0.000 0.245 119 I C 2.250 178.395 176.117 0.047 0.000 1.102 119 I CA 0.832 62.167 61.300 0.059 0.000 1.385 119 I CB -0.159 37.857 38.000 0.026 0.000 1.064 119 I HN 0.166 nan 8.210 nan 0.000 0.414 120 M N 0.134 119.767 119.600 0.055 0.000 2.159 120 M HA -0.176 4.306 4.480 0.002 0.000 0.263 120 M C 2.414 178.760 176.300 0.076 0.000 1.063 120 M CA 1.890 57.244 55.300 0.090 0.000 1.110 120 M CB -0.981 31.709 32.600 0.149 0.000 1.374 120 M HN 0.222 nan 8.290 nan 0.000 0.411 121 I N -0.021 120.494 120.570 -0.090 0.000 2.179 121 I HA -0.292 3.879 4.170 0.002 0.000 0.242 121 I C 2.577 178.569 176.117 -0.208 0.000 1.088 121 I CA 1.392 62.474 61.300 -0.364 0.000 1.357 121 I CB -0.396 37.312 38.000 -0.487 0.000 1.051 121 I HN 0.387 nan 8.210 nan 0.000 0.409 122 E N 1.473 121.592 120.200 -0.135 0.000 2.051 122 E HA -0.237 4.114 4.350 0.002 0.000 0.192 122 E C 2.302 178.782 176.600 -0.199 0.000 0.991 122 E CA 1.533 57.842 56.400 -0.152 0.000 0.799 122 E CB -0.068 29.617 29.700 -0.025 0.000 0.748 122 E HN 0.457 nan 8.360 nan 0.000 0.449 123 I N 0.730 121.257 120.570 -0.071 0.000 2.252 123 I HA -0.154 4.017 4.170 0.002 0.000 0.245 123 I C 2.586 178.663 176.117 -0.067 0.000 1.102 123 I CA 1.129 62.409 61.300 -0.033 0.000 1.385 123 I CB -0.542 37.502 38.000 0.074 0.000 1.064 123 I HN 0.263 nan 8.210 nan 0.000 0.414 124 G N 0.530 109.303 108.800 -0.045 0.000 2.442 124 G HA2 -0.215 3.746 3.960 0.002 0.000 0.219 124 G HA3 -0.215 3.746 3.960 0.002 0.000 0.219 124 G C 1.729 176.573 174.900 -0.094 0.000 1.141 124 G CA 0.892 45.977 45.100 -0.026 0.000 0.763 124 G HN 0.508 nan 8.290 nan 0.000 0.554 125 G N -0.420 108.261 108.800 -0.198 0.000 2.422 125 G HA2 -0.180 3.781 3.960 0.002 0.000 0.218 125 G HA3 -0.180 3.781 3.960 0.002 0.000 0.218 125 G C 1.640 176.343 174.900 -0.329 0.000 1.146 125 G CA 1.000 45.929 45.100 -0.286 0.000 0.769 125 G HN 0.501 nan 8.290 nan 0.000 0.547 126 H N 0.163 119.091 119.070 -0.236 0.000 2.395 126 H HA 0.120 4.677 4.556 0.002 0.000 0.299 126 H C 2.704 177.959 175.328 -0.122 0.000 1.070 126 H CA 0.723 56.638 56.048 -0.221 0.000 1.356 126 H CB -0.002 29.519 29.762 -0.402 0.000 1.401 126 H HN 0.316 nan 8.280 nan 0.000 0.524 127 I N 0.957 121.526 120.570 -0.003 0.000 2.179 127 I HA -0.278 3.893 4.170 0.002 0.000 0.242 127 I C 2.697 178.806 176.117 -0.013 0.000 1.088 127 I CA 1.286 62.582 61.300 -0.007 0.000 1.357 127 I CB -0.154 37.835 38.000 -0.019 0.000 1.051 127 I HN 0.121 nan 8.210 nan 0.000 0.409 128 K N 0.836 121.216 120.400 -0.035 0.000 2.103 128 K HA -0.236 4.085 4.320 0.002 0.000 0.207 128 K C 2.271 178.856 176.600 -0.025 0.000 1.048 128 K CA 1.441 57.708 56.287 -0.033 0.000 0.930 128 K CB 0.069 32.538 32.500 -0.052 0.000 0.716 128 K HN 0.057 nan 8.250 nan 0.000 0.444 129 K N 0.244 120.626 120.400 -0.031 0.000 2.098 129 K HA -0.006 4.316 4.320 0.002 0.000 0.203 129 K C 1.567 178.175 176.600 0.012 0.000 1.051 129 K CA 1.005 57.284 56.287 -0.013 0.000 0.957 129 K CB 0.058 32.545 32.500 -0.021 0.000 0.738 129 K HN 0.250 nan 8.250 nan 0.000 0.447 130 N N -0.220 118.495 118.700 0.025 0.000 2.387 130 N HA -0.021 4.720 4.740 0.002 0.000 0.176 130 N C 0.829 176.352 175.510 0.021 0.000 1.022 130 N CA 0.546 53.613 53.050 0.029 0.000 0.883 130 N CB 0.185 38.695 38.487 0.038 0.000 1.019 130 N HN 0.255 nan 8.380 nan 0.000 0.435 131 C N -1.133 118.177 119.300 0.017 0.000 2.880 131 C HA 0.433 4.895 4.460 0.002 0.000 0.320 131 C C 0.823 175.825 174.990 0.020 0.000 1.176 131 C CA -1.453 57.577 59.018 0.021 0.000 1.390 131 C CB 0.362 28.114 27.740 0.020 0.000 1.846 131 C HN 0.378 nan 8.230 nan 0.000 0.478 132 N N 0.583 119.312 118.700 0.048 0.000 2.048 132 N HA -0.251 4.491 4.740 0.002 0.000 0.229 132 N C 0.735 176.303 175.510 0.097 0.000 1.384 132 N CA 1.112 54.206 53.050 0.074 0.000 0.812 132 N CB -0.328 38.204 38.487 0.074 0.000 1.303 132 N HN 1.089 nan 8.380 nan 0.000 0.639 133 A N 0.233 123.096 122.820 0.071 0.000 2.366 133 A HA 0.392 4.714 4.320 0.002 0.000 0.249 133 A C -0.104 177.517 177.584 0.061 0.000 1.084 133 A CA -0.262 51.821 52.037 0.077 0.000 0.794 133 A CB 0.248 19.270 19.000 0.037 0.000 1.034 133 A HN 0.239 nan 8.150 nan 0.000 0.491 134 F N 2.362 122.217 119.950 -0.158 0.000 2.410 134 F HA 0.536 5.064 4.527 0.003 0.000 0.349 134 F C -0.405 175.260 175.800 -0.224 0.000 1.117 134 F CA -1.161 56.636 58.000 -0.338 0.000 1.104 134 F CB 0.715 39.129 39.000 -0.977 0.000 1.122 134 F HN 0.309 nan 8.300 nan 0.000 0.483 135 I N 7.655 127.794 120.570 -0.719 0.000 2.412 135 I HA 0.389 4.560 4.170 0.002 0.000 0.296 135 I C -0.351 175.426 176.117 -0.567 0.000 0.987 135 I CA -0.807 60.209 61.300 -0.474 0.000 1.180 135 I CB 1.431 39.262 38.000 -0.281 0.000 1.340 135 I HN 0.508 nan 8.210 nan 0.000 0.455 136 I N 5.667 126.058 120.570 -0.298 0.000 2.418 136 I HA 0.380 4.551 4.170 0.002 0.000 0.287 136 I C -0.444 175.595 176.117 -0.129 0.000 1.008 136 I CA -0.763 60.418 61.300 -0.198 0.000 1.104 136 I CB 2.277 40.229 38.000 -0.080 0.000 1.264 136 I HN 0.165 nan 8.210 nan 0.000 0.438 137 V N 7.157 126.995 119.914 -0.125 0.000 2.472 137 V HA 0.285 4.407 4.120 0.002 0.000 0.290 137 V C 0.590 176.639 176.094 -0.076 0.000 1.037 137 V CA -0.264 61.977 62.300 -0.098 0.000 0.908 137 V CB 1.940 33.689 31.823 -0.123 0.000 0.985 137 V HN 0.614 nan 8.190 nan 0.000 0.454 138 V N 1.704 121.586 119.914 -0.053 0.000 3.359 138 V HA 0.035 4.156 4.120 0.002 0.000 0.245 138 V C 1.037 177.122 176.094 -0.016 0.000 1.247 138 V CA 0.364 62.640 62.300 -0.040 0.000 1.145 138 V CB 0.306 32.113 31.823 -0.027 0.000 0.906 138 V HN 0.931 nan 8.190 nan 0.000 0.464 139 T N 4.592 119.137 114.554 -0.015 0.000 2.819 139 T HA -0.029 4.322 4.350 0.002 0.000 0.282 139 T C 0.321 175.029 174.700 0.013 0.000 1.013 139 T CA 0.478 62.578 62.100 -0.001 0.000 1.159 139 T CB -0.414 68.450 68.868 -0.008 0.000 1.007 139 T HN 0.700 nan 8.240 nan 0.000 0.514 140 N N 3.790 122.509 118.700 0.033 0.000 2.509 140 N HA 0.285 5.027 4.740 0.002 0.000 0.287 140 N C -2.986 172.544 175.510 0.032 0.000 1.121 140 N CA -1.988 51.088 53.050 0.044 0.000 0.977 140 N CB 1.304 39.826 38.487 0.058 0.000 1.167 140 N HN 0.243 nan 8.380 nan 0.000 0.476 141 P HA 0.002 nan 4.420 nan 0.000 0.276 141 P C 1.132 178.441 177.300 0.016 0.000 1.264 141 P CA -0.379 62.734 63.100 0.021 0.000 0.769 141 P CB 1.478 33.179 31.700 0.002 0.000 0.840 142 V N 3.819 123.758 119.914 0.042 0.000 2.278 142 V HA -0.274 3.848 4.120 0.002 0.000 0.251 142 V C 1.688 177.762 176.094 -0.033 0.000 1.062 142 V CA 2.274 64.576 62.300 0.004 0.000 1.038 142 V CB -0.696 31.135 31.823 0.013 0.000 0.646 142 V HN 0.499 nan 8.190 nan 0.000 0.447 143 D N -0.762 119.636 120.400 -0.003 0.000 2.218 143 D HA -0.117 4.525 4.640 0.002 0.000 0.204 143 D C 2.065 178.339 176.300 -0.044 0.000 0.976 143 D CA 1.654 55.652 54.000 -0.003 0.000 0.853 143 D CB 0.107 40.914 40.800 0.011 0.000 0.939 143 D HN 0.487 nan 8.370 nan 0.000 0.481 144 V N 1.140 121.026 119.914 -0.046 0.000 2.331 144 V HA -0.153 3.969 4.120 0.002 0.000 0.242 144 V C 2.452 178.483 176.094 -0.105 0.000 1.034 144 V CA 0.816 63.082 62.300 -0.056 0.000 1.027 144 V CB -0.218 31.591 31.823 -0.024 0.000 0.667 144 V HN 0.119 nan 8.190 nan 0.000 0.457 145 M N -0.253 119.296 119.600 -0.084 0.000 2.202 145 M HA -0.138 4.343 4.480 0.002 0.000 0.262 145 M C 2.310 178.505 176.300 -0.177 0.000 1.063 145 M CA 1.507 56.753 55.300 -0.091 0.000 1.097 145 M CB -1.262 31.309 32.600 -0.048 0.000 1.382 145 M HN 0.329 nan 8.290 nan 0.000 0.413 146 V N 0.033 119.789 119.914 -0.263 0.000 2.358 146 V HA -0.276 3.845 4.120 0.002 0.000 0.246 146 V C 2.348 178.014 176.094 -0.712 0.000 1.047 146 V CA 2.210 64.253 62.300 -0.430 0.000 1.035 146 V CB -0.360 31.196 31.823 -0.444 0.000 0.658 146 V HN 0.593 nan 8.190 nan 0.000 0.452 147 Q N -0.720 118.589 119.800 -0.817 0.000 2.119 147 Q HA -0.137 4.204 4.340 0.002 0.000 0.201 147 Q C 2.168 177.960 176.000 -0.347 0.000 0.972 147 Q CA 1.888 57.255 55.803 -0.727 0.000 0.847 147 Q CB -0.174 28.371 28.738 -0.322 0.000 0.903 147 Q HN 0.686 nan 8.270 nan 0.000 0.433 148 L N 0.157 121.197 121.223 -0.305 0.000 2.017 148 L HA -0.201 4.140 4.340 0.002 0.000 0.208 148 L C 2.424 178.992 176.870 -0.503 0.000 1.073 148 L CA 0.733 55.353 54.840 -0.367 0.000 0.745 148 L CB -0.519 41.459 42.059 -0.135 0.000 0.894 148 L HN 0.341 nan 8.230 nan 0.000 0.432 149 L N -0.772 120.307 121.223 -0.240 0.000 2.093 149 L HA -0.241 4.100 4.340 0.002 0.000 0.208 149 L C 2.597 179.387 176.870 -0.134 0.000 1.085 149 L CA 1.721 56.485 54.840 -0.126 0.000 0.755 149 L CB -0.854 41.154 42.059 -0.086 0.000 0.904 149 L HN 0.293 nan 8.230 nan 0.000 0.435 150 H N -1.011 117.895 119.070 -0.273 0.000 2.319 150 H HA -0.217 4.341 4.556 0.002 0.000 0.299 150 H C 2.080 177.323 175.328 -0.142 0.000 1.092 150 H CA 2.069 58.014 56.048 -0.172 0.000 1.302 150 H CB 0.300 29.976 29.762 -0.142 0.000 1.373 150 H HN 0.482 nan 8.280 nan 0.000 0.497 151 Q N -0.637 118.939 119.800 -0.373 0.000 2.079 151 Q HA -0.142 4.199 4.340 0.002 0.000 0.200 151 Q C 2.244 178.087 176.000 -0.261 0.000 0.974 151 Q CA 1.526 57.089 55.803 -0.399 0.000 0.840 151 Q CB 0.092 28.592 28.738 -0.398 0.000 0.898 151 Q HN 0.649 nan 8.270 nan 0.000 0.430 152 H N -1.186 117.817 119.070 -0.113 0.000 2.470 152 H HA 0.020 4.578 4.556 0.002 0.000 0.289 152 H C 2.275 177.541 175.328 -0.104 0.000 1.033 152 H CA 1.486 57.473 56.048 -0.100 0.000 1.331 152 H CB -0.137 29.572 29.762 -0.088 0.000 1.414 152 H HN 0.301 nan 8.280 nan 0.000 0.545 153 S N -0.788 114.908 115.700 -0.006 0.000 2.458 153 S HA 0.131 4.602 4.470 0.002 0.000 0.223 153 S C 1.952 176.526 174.600 -0.045 0.000 1.019 153 S CA 0.671 58.855 58.200 -0.026 0.000 0.937 153 S CB 0.036 63.223 63.200 -0.022 0.000 0.788 153 S HN 0.538 nan 8.310 nan 0.000 0.511 154 G N 1.299 110.044 108.800 -0.091 0.000 2.168 154 G HA2 -0.279 3.682 3.960 0.002 0.000 0.263 154 G HA3 -0.279 3.682 3.960 0.002 0.000 0.263 154 G C 0.280 175.159 174.900 -0.034 0.000 0.977 154 G CA 0.405 45.449 45.100 -0.094 0.000 0.659 154 G HN 1.605 nan 8.290 nan 0.000 0.533 155 V N -2.011 117.914 119.914 0.019 0.000 3.051 155 V HA 0.663 4.784 4.120 0.002 0.000 0.306 155 V C -1.049 175.142 176.094 0.162 0.000 1.083 155 V CA -1.801 60.545 62.300 0.076 0.000 1.104 155 V CB 0.546 32.407 31.823 0.064 0.000 1.027 155 V HN 0.105 nan 8.190 nan 0.000 0.483 156 P HA 0.170 nan 4.420 nan 0.000 0.270 156 P C 0.466 177.873 177.300 0.180 0.000 1.223 156 P CA -0.279 62.916 63.100 0.158 0.000 0.785 156 P CB 0.330 32.094 31.700 0.107 0.000 0.923 157 K N 2.152 122.645 120.400 0.155 0.000 2.152 157 K HA -0.190 4.132 4.320 0.002 0.000 0.206 157 K C 1.086 177.658 176.600 -0.048 0.000 1.048 157 K CA 1.723 57.982 56.287 -0.047 0.000 0.933 157 K CB -0.640 31.822 32.500 -0.063 0.000 0.721 157 K HN 0.363 nan 8.250 nan 0.000 0.447 158 N N 0.558 119.280 118.700 0.037 0.000 2.461 158 N HA -0.067 4.675 4.740 0.002 0.000 0.188 158 N C 0.314 175.934 175.510 0.183 0.000 1.134 158 N CA 0.384 53.488 53.050 0.090 0.000 0.878 158 N CB 0.323 38.871 38.487 0.101 0.000 0.972 158 N HN 0.153 nan 8.380 nan 0.000 0.456 159 K N 0.561 121.022 120.400 0.103 0.000 2.455 159 K HA 0.326 4.648 4.320 0.002 0.000 0.206 159 K C -0.298 176.085 176.600 -0.362 0.000 1.027 159 K CA -0.202 56.124 56.287 0.066 0.000 1.113 159 K CB 1.025 33.589 32.500 0.106 0.000 0.850 159 K HN 0.286 nan 8.250 nan 0.000 0.503 160 I N 0.952 121.339 120.570 -0.304 0.000 2.610 160 I HA 0.395 4.566 4.170 0.002 0.000 0.289 160 I C -1.492 174.514 176.117 -0.186 0.000 1.163 160 I CA -1.008 60.071 61.300 -0.368 0.000 1.044 160 I CB 1.396 39.300 38.000 -0.160 0.000 1.251 160 I HN 0.005 nan 8.210 nan 0.000 0.424 161 I N 3.659 124.081 120.570 -0.246 0.000 3.191 161 I HA 0.941 5.112 4.170 0.002 0.000 0.313 161 I C -0.596 175.481 176.117 -0.068 0.000 1.193 161 I CA -0.921 60.353 61.300 -0.042 0.000 0.968 161 I CB 2.128 40.131 38.000 0.005 0.000 1.262 161 I HN 0.572 nan 8.210 nan 0.000 0.456 162 G N 2.131 110.929 108.800 -0.004 0.000 2.448 162 G HA2 0.591 4.552 3.960 0.002 0.000 0.324 162 G HA3 0.591 4.552 3.960 0.002 0.000 0.324 162 G C -1.410 173.457 174.900 -0.056 0.000 1.203 162 G CA -0.824 44.246 45.100 -0.049 0.000 0.954 162 G HN 0.684 nan 8.290 nan 0.000 0.480 163 L N 1.991 123.156 121.223 -0.097 0.000 2.416 163 L HA 0.667 5.008 4.340 0.002 0.000 0.272 163 L C 0.838 177.549 176.870 -0.265 0.000 1.161 163 L CA 1.556 56.308 54.840 -0.146 0.000 0.845 163 L CB 1.056 43.023 42.059 -0.152 0.000 1.119 163 L HN 0.782 nan 8.230 nan 0.000 0.464 164 G N 2.426 111.071 108.800 -0.260 0.000 3.432 164 G HA2 0.118 4.080 3.960 0.002 0.000 0.124 164 G HA3 0.118 4.080 3.960 0.002 0.000 0.124 164 G C 0.802 175.609 174.900 -0.156 0.000 1.237 164 G CA 0.222 45.131 45.100 -0.318 0.000 1.347 164 G HN 0.878 nan 8.290 nan 0.000 0.654 165 G N 0.816 109.573 108.800 -0.071 0.000 2.469 165 G HA2 -0.090 3.871 3.960 0.002 0.000 0.220 165 G HA3 -0.090 3.871 3.960 0.002 0.000 0.220 165 G C 1.748 176.611 174.900 -0.062 0.000 1.136 165 G CA 2.146 47.217 45.100 -0.048 0.000 0.759 165 G HN 0.598 nan 8.290 nan 0.000 0.562 166 V N 0.613 120.486 119.914 -0.069 0.000 2.343 166 V HA -0.147 3.974 4.120 0.002 0.000 0.247 166 V C 2.649 178.704 176.094 -0.066 0.000 1.051 166 V CA 1.748 64.009 62.300 -0.065 0.000 1.036 166 V CB -0.461 31.332 31.823 -0.051 0.000 0.654 166 V HN 0.393 nan 8.190 nan 0.000 0.451 167 L N 0.295 121.471 121.223 -0.078 0.000 2.023 167 L HA -0.105 4.236 4.340 0.002 0.000 0.205 167 L C 2.138 178.994 176.870 -0.024 0.000 1.073 167 L CA 2.063 56.866 54.840 -0.062 0.000 0.745 167 L CB -0.991 41.018 42.059 -0.083 0.000 0.900 167 L HN 0.263 nan 8.230 nan 0.000 0.435 168 D N -0.531 119.876 120.400 0.013 0.000 2.104 168 D HA -0.193 4.449 4.640 0.002 0.000 0.194 168 D C 2.148 178.448 176.300 -0.000 0.000 0.994 168 D CA 2.179 56.207 54.000 0.047 0.000 0.830 168 D CB -0.418 40.435 40.800 0.088 0.000 0.959 168 D HN 0.599 nan 8.370 nan 0.000 0.452 169 T N -1.103 113.435 114.554 -0.027 0.000 2.995 169 T HA -0.103 4.248 4.350 0.002 0.000 0.269 169 T C 2.026 176.696 174.700 -0.051 0.000 1.091 169 T CA 1.459 63.535 62.100 -0.040 0.000 1.128 169 T CB -0.292 68.530 68.868 -0.077 0.000 0.891 169 T HN 0.110 nan 8.240 nan 0.000 0.492 170 S N 1.488 117.150 115.700 -0.063 0.000 2.399 170 S HA -0.095 4.377 4.470 0.002 0.000 0.231 170 S C 2.183 176.711 174.600 -0.120 0.000 1.022 170 S CA 0.587 58.742 58.200 -0.074 0.000 0.983 170 S CB -0.395 62.755 63.200 -0.084 0.000 0.803 170 S HN 0.464 nan 8.310 nan 0.000 0.480 171 R N 0.614 121.016 120.500 -0.162 0.000 2.057 171 R HA 0.245 4.587 4.340 0.002 0.000 0.229 171 R C 2.372 178.420 176.300 -0.420 0.000 1.136 171 R CA 1.196 57.071 56.100 -0.375 0.000 0.952 171 R CB -0.952 29.229 30.300 -0.198 0.000 0.848 171 R HN 0.433 nan 8.270 nan 0.000 0.430 172 L N 1.274 122.443 121.223 -0.090 0.000 2.046 172 L HA -0.145 4.196 4.340 0.002 0.000 0.208 172 L C 1.455 178.345 176.870 0.034 0.000 1.077 172 L CA 1.910 56.792 54.840 0.070 0.000 0.747 172 L CB -0.281 41.854 42.059 0.126 0.000 0.896 172 L HN 0.015 nan 8.230 nan 0.000 0.432 173 K N -1.758 118.637 120.400 -0.009 0.000 2.057 173 K HA -0.229 4.093 4.320 0.002 0.000 0.207 173 K C 2.139 178.726 176.600 -0.022 0.000 1.049 173 K CA 1.909 58.191 56.287 -0.008 0.000 0.931 173 K CB -0.512 31.981 32.500 -0.011 0.000 0.714 173 K HN 0.334 nan 8.250 nan 0.000 0.440 174 Y N 0.305 120.503 120.300 -0.169 0.000 2.163 174 Y HA -0.270 4.281 4.550 0.002 0.000 0.288 174 Y C 1.895 177.760 175.900 -0.059 0.000 1.136 174 Y CA 1.470 59.472 58.100 -0.163 0.000 1.147 174 Y CB -0.195 38.106 38.460 -0.265 0.000 0.987 174 Y HN 0.024 nan 8.280 nan 0.000 0.509 175 Y N -0.191 120.114 120.300 0.009 0.000 2.181 175 Y HA -0.235 4.316 4.550 0.002 0.000 0.288 175 Y C 2.495 178.318 175.900 -0.128 0.000 1.146 175 Y CA 1.200 59.263 58.100 -0.061 0.000 1.164 175 Y CB -1.079 37.402 38.460 0.036 0.000 0.982 175 Y HN 0.154 nan 8.280 nan 0.000 0.515 176 I N -0.395 120.206 120.570 0.052 0.000 2.315 176 I HA -0.281 3.890 4.170 0.002 0.000 0.248 176 I C 2.487 178.539 176.117 -0.109 0.000 1.117 176 I CA 1.579 62.863 61.300 -0.027 0.000 1.404 176 I CB -0.523 37.466 38.000 -0.019 0.000 1.071 176 I HN 0.238 nan 8.210 nan 0.000 0.419 177 S N 0.316 115.922 115.700 -0.158 0.000 2.399 177 S HA -0.202 4.269 4.470 0.002 0.000 0.231 177 S C 1.940 176.416 174.600 -0.206 0.000 1.022 177 S CA 0.822 58.908 58.200 -0.189 0.000 0.983 177 S CB -0.248 62.829 63.200 -0.206 0.000 0.803 177 S HN 0.391 nan 8.310 nan 0.000 0.480 178 Q N 1.199 120.839 119.800 -0.267 0.000 2.187 178 Q HA 0.161 4.502 4.340 0.002 0.000 0.199 178 Q C 2.128 178.063 176.000 -0.107 0.000 0.957 178 Q CA 0.941 56.617 55.803 -0.211 0.000 0.857 178 Q CB -0.322 28.266 28.738 -0.249 0.000 0.929 178 Q HN 0.569 nan 8.270 nan 0.000 0.453 179 K N 0.427 120.774 120.400 -0.087 0.000 2.097 179 K HA 0.024 4.345 4.320 0.002 0.000 0.205 179 K C 1.989 178.563 176.600 -0.044 0.000 1.050 179 K CA 0.678 56.932 56.287 -0.055 0.000 0.938 179 K CB 0.086 32.557 32.500 -0.050 0.000 0.718 179 K HN 0.228 nan 8.250 nan 0.000 0.442 180 L N 0.290 121.473 121.223 -0.067 0.000 2.567 180 L HA 0.052 4.393 4.340 0.002 0.000 0.225 180 L C -0.554 176.299 176.870 -0.028 0.000 1.119 180 L CA -0.028 54.784 54.840 -0.046 0.000 0.871 180 L CB -0.502 41.477 42.059 -0.134 0.000 1.036 180 L HN 0.262 nan 8.230 nan 0.000 0.459 181 N N -0.154 118.517 118.700 -0.048 0.000 2.727 181 N HA -0.145 4.596 4.740 0.002 0.000 0.251 181 N C -0.614 174.881 175.510 -0.026 0.000 1.040 181 N CA 0.615 53.645 53.050 -0.034 0.000 0.712 181 N CB -1.157 37.325 38.487 -0.007 0.000 0.912 181 N HN 0.282 nan 8.380 nan 0.000 0.545 182 V N -4.599 115.284 119.914 -0.052 0.000 3.102 182 V HA 0.615 4.737 4.120 0.002 0.000 0.312 182 V C 0.848 176.916 176.094 -0.044 0.000 1.135 182 V CA -1.380 60.898 62.300 -0.037 0.000 1.022 182 V CB 1.831 33.624 31.823 -0.049 0.000 1.056 182 V HN 0.266 nan 8.190 nan 0.000 0.436 183 C N 3.831 123.119 119.300 -0.020 0.000 2.596 183 C HA 0.264 4.726 4.460 0.002 0.000 0.414 183 C C -0.353 174.626 174.990 -0.018 0.000 1.396 183 C CA 0.050 59.063 59.018 -0.008 0.000 1.698 183 C CB 0.230 27.973 27.740 0.005 0.000 2.572 183 C HN 0.910 nan 8.230 nan 0.000 0.604 184 P HA -0.159 nan 4.420 nan 0.000 0.216 184 P C 1.632 178.940 177.300 0.014 0.000 1.154 184 P CA 1.453 64.562 63.100 0.016 0.000 0.865 184 P CB -0.038 31.754 31.700 0.154 0.000 0.789 185 R N -0.237 120.275 120.500 0.019 0.000 2.237 185 R HA -0.094 4.248 4.340 0.002 0.000 0.219 185 R C 1.451 177.751 176.300 -0.001 0.000 1.080 185 R CA 1.266 57.371 56.100 0.009 0.000 0.995 185 R CB -1.157 29.149 30.300 0.011 0.000 0.875 185 R HN 0.055 nan 8.270 nan 0.000 0.462 186 D N -0.794 119.602 120.400 -0.007 0.000 2.348 186 D HA -0.015 4.626 4.640 0.002 0.000 0.216 186 D C -0.357 175.927 176.300 -0.027 0.000 0.970 186 D CA 0.515 54.508 54.000 -0.011 0.000 0.889 186 D CB 0.292 41.084 40.800 -0.013 0.000 0.912 186 D HN -0.020 nan 8.370 nan 0.000 0.524 187 V N 1.700 121.592 119.914 -0.037 0.000 2.407 187 V HA 0.215 4.336 4.120 0.002 0.000 0.278 187 V C 0.277 176.362 176.094 -0.014 0.000 1.037 187 V CA -0.713 61.560 62.300 -0.045 0.000 0.900 187 V CB 1.535 33.321 31.823 -0.063 0.000 0.983 187 V HN -0.016 nan 8.190 nan 0.000 0.459 188 N N 2.884 121.590 118.700 0.010 0.000 2.314 188 N HA 0.847 5.589 4.740 0.002 0.000 0.304 188 N C -0.709 174.835 175.510 0.058 0.000 1.073 188 N CA -0.121 52.941 53.050 0.021 0.000 0.822 188 N CB 2.229 40.749 38.487 0.055 0.000 1.280 188 N HN 0.850 nan 8.380 nan 0.000 0.489 189 A N 1.655 124.475 122.820 0.000 0.000 2.594 189 A HA 0.644 4.966 4.320 0.002 0.000 0.291 189 A C -1.762 175.759 177.584 -0.105 0.000 1.105 189 A CA -0.508 51.569 52.037 0.066 0.000 0.694 189 A CB 1.029 20.067 19.000 0.062 0.000 1.291 189 A HN 0.802 nan 8.150 nan 0.000 0.410 190 H N -0.494 118.600 119.070 0.040 0.000 2.744 190 H HA 0.657 5.214 4.556 0.002 0.000 0.339 190 H C -1.133 174.171 175.328 -0.041 0.000 1.004 190 H CA -0.084 55.954 56.048 -0.016 0.000 1.257 190 H CB 1.466 31.179 29.762 -0.081 0.000 1.552 190 H HN 0.506 nan 8.280 nan 0.000 0.522 191 I N 4.521 125.101 120.570 0.016 0.000 2.418 191 I HA 0.401 4.572 4.170 0.002 0.000 0.287 191 I C -0.282 175.812 176.117 -0.039 0.000 1.008 191 I CA -0.895 60.390 61.300 -0.025 0.000 1.104 191 I CB 1.269 39.249 38.000 -0.034 0.000 1.264 191 I HN 0.381 nan 8.210 nan 0.000 0.438 192 V N 2.460 122.325 119.914 -0.081 0.000 3.139 192 V HA 0.995 5.117 4.120 0.002 0.000 0.310 192 V C 0.645 176.497 176.094 -0.403 0.000 1.260 192 V CA 0.334 62.544 62.300 -0.150 0.000 1.064 192 V CB 0.985 32.783 31.823 -0.042 0.000 1.160 192 V HN 0.928 nan 8.190 nan 0.000 0.470 193 G N -0.027 108.283 108.800 -0.816 0.000 5.045 193 G HA2 0.201 4.163 3.960 0.002 0.000 0.229 193 G HA3 0.201 4.163 3.960 0.002 0.000 0.229 193 G C 0.431 174.938 174.900 -0.655 0.000 1.440 193 G CA 0.703 44.973 45.100 -1.383 0.000 0.936 193 G HN 2.632 nan 8.290 nan 0.000 0.690 194 A N -1.164 121.431 122.820 -0.374 0.000 2.610 194 A HA 0.675 4.996 4.320 0.002 0.000 0.291 194 A C -0.862 176.682 177.584 -0.066 0.000 1.086 194 A CA 0.584 52.511 52.037 -0.183 0.000 0.677 194 A CB 1.136 20.030 19.000 -0.176 0.000 1.278 194 A HN 1.771 nan 8.150 nan 0.000 0.414 195 H N -0.019 118.987 119.070 -0.106 0.000 2.525 195 H HA 0.622 5.181 4.556 0.004 0.000 0.339 195 H C 0.603 175.891 175.328 -0.068 0.000 1.109 195 H CA 1.105 57.108 56.048 -0.075 0.000 1.352 195 H CB 1.057 30.788 29.762 -0.052 0.000 1.461 195 H HN 2.130 nan 8.280 nan 0.000 0.533 196 G N 3.358 111.872 108.800 -0.477 0.000 2.434 196 G HA2 -0.271 3.690 3.960 0.002 0.000 0.671 196 G HA3 -0.271 3.690 3.960 0.002 0.000 0.671 196 G C 0.593 175.379 174.900 -0.191 0.000 1.280 196 G CA -0.073 44.818 45.100 -0.347 0.000 0.975 196 G HN 0.772 nan 8.290 nan 0.000 0.510 197 N N -0.120 118.496 118.700 -0.139 0.000 2.184 197 N HA -0.138 4.603 4.740 0.002 0.000 0.190 197 N C 1.763 177.224 175.510 -0.081 0.000 1.011 197 N CA 2.065 55.061 53.050 -0.090 0.000 0.867 197 N CB -0.019 38.428 38.487 -0.067 0.000 0.993 197 N HN 0.400 nan 8.380 nan 0.000 0.433 198 K N 0.482 120.824 120.400 -0.096 0.000 2.417 198 K HA 0.063 4.385 4.320 0.002 0.000 0.196 198 K C 0.190 176.714 176.600 -0.127 0.000 1.023 198 K CA -0.120 56.108 56.287 -0.099 0.000 1.122 198 K CB -0.605 31.834 32.500 -0.103 0.000 0.850 198 K HN 0.550 nan 8.250 nan 0.000 0.521 199 M N -0.368 119.159 119.600 -0.122 0.000 2.245 199 M HA 0.036 4.517 4.480 0.002 0.000 0.335 199 M C -0.125 176.099 176.300 -0.128 0.000 1.155 199 M CA 0.399 55.623 55.300 -0.127 0.000 1.055 199 M CB 0.204 32.753 32.600 -0.084 0.000 1.670 199 M HN -0.340 nan 8.290 nan 0.000 0.447 200 V N 5.311 125.133 119.914 -0.153 0.000 2.318 200 V HA 0.301 4.422 4.120 0.002 0.000 0.271 200 V C -0.160 175.867 176.094 -0.111 0.000 1.030 200 V CA -0.615 61.611 62.300 -0.124 0.000 0.844 200 V CB 0.648 32.398 31.823 -0.121 0.000 1.015 200 V HN 0.701 nan 8.190 nan 0.000 0.460 201 L N 6.437 127.567 121.223 -0.154 0.000 2.281 201 L HA 0.415 4.756 4.340 0.002 0.000 0.285 201 L C -0.018 176.729 176.870 -0.206 0.000 1.074 201 L CA 0.315 55.018 54.840 -0.228 0.000 0.817 201 L CB 1.017 42.805 42.059 -0.451 0.000 1.168 201 L HN 0.485 nan 8.230 nan 0.000 0.434 202 L N 4.719 125.898 121.223 -0.073 0.000 2.314 202 L HA 0.297 4.638 4.340 0.002 0.000 0.275 202 L C 1.500 178.430 176.870 0.099 0.000 1.068 202 L CA -0.351 54.528 54.840 0.066 0.000 0.894 202 L CB 0.575 42.765 42.059 0.218 0.000 1.275 202 L HN 0.680 nan 8.230 nan 0.000 0.432 203 K N 2.510 122.920 120.400 0.017 0.000 2.113 203 K HA -0.222 4.100 4.320 0.002 0.000 0.208 203 K C 2.007 178.700 176.600 0.155 0.000 1.047 203 K CA 1.609 57.987 56.287 0.152 0.000 0.928 203 K CB 0.111 32.757 32.500 0.244 0.000 0.716 203 K HN 0.481 nan 8.250 nan 0.000 0.446 204 R N -0.650 119.912 120.500 0.103 0.000 2.152 204 R HA -0.129 4.212 4.340 0.002 0.000 0.232 204 R C 0.698 176.922 176.300 -0.126 0.000 1.117 204 R CA 1.342 57.425 56.100 -0.029 0.000 0.981 204 R CB -0.028 30.203 30.300 -0.115 0.000 0.870 204 R HN 0.290 nan 8.270 nan 0.000 0.451 205 Y N -0.180 120.157 120.300 0.062 0.000 2.625 205 Y HA 0.295 4.847 4.550 0.002 0.000 0.285 205 Y C -0.184 175.802 175.900 0.142 0.000 1.168 205 Y CA -0.380 57.761 58.100 0.068 0.000 1.250 205 Y CB 0.397 38.859 38.460 0.004 0.000 1.130 205 Y HN -0.070 nan 8.280 nan 0.000 0.526 206 I N 1.030 121.731 120.570 0.218 0.000 2.353 206 I HA 0.307 4.479 4.170 0.002 0.000 0.293 206 I C 0.206 176.396 176.117 0.122 0.000 0.992 206 I CA -0.386 61.022 61.300 0.180 0.000 1.268 206 I CB 1.379 39.480 38.000 0.169 0.000 1.387 206 I HN 0.068 nan 8.210 nan 0.000 0.478 207 T N 1.845 116.457 114.554 0.096 0.000 2.906 207 T HA 0.614 4.965 4.350 0.002 0.000 0.295 207 T C 0.026 174.718 174.700 -0.014 0.000 1.075 207 T CA -0.627 61.511 62.100 0.063 0.000 1.005 207 T CB 2.320 71.243 68.868 0.091 0.000 1.136 207 T HN 0.214 nan 8.240 nan 0.000 0.498 208 V N -0.286 119.596 119.914 -0.053 0.000 3.368 208 V HA 0.246 4.367 4.120 0.002 0.000 0.255 208 V C -1.595 174.493 176.094 -0.010 0.000 1.466 208 V CA -0.389 61.811 62.300 -0.167 0.000 1.095 208 V CB -0.664 30.767 31.823 -0.652 0.000 0.899 208 V HN 0.676 nan 8.190 nan 0.000 0.440 209 P HA -0.004 nan 4.420 nan 0.000 0.323 209 P C 0.813 178.237 177.300 0.206 0.000 1.374 209 P CA 0.403 63.579 63.100 0.128 0.000 0.798 209 P CB 0.079 31.826 31.700 0.077 0.000 1.763 210 Q N -1.018 118.871 119.800 0.149 0.000 1.953 210 Q HA -0.367 3.975 4.340 0.002 0.000 0.150 210 Q C 1.523 177.588 176.000 0.108 0.000 1.568 210 Q CA 2.703 58.572 55.803 0.110 0.000 1.370 210 Q CB -1.891 26.886 28.738 0.066 0.000 1.438 210 Q HN 0.605 nan 8.270 nan 0.000 0.795 211 E N -1.540 118.735 120.200 0.125 0.000 2.150 211 E HA -0.130 4.221 4.350 0.002 0.000 0.193 211 E C 1.489 178.066 176.600 -0.039 0.000 0.985 211 E CA 1.250 57.661 56.400 0.018 0.000 0.814 211 E CB -0.228 29.450 29.700 -0.038 0.000 0.752 211 E HN 0.510 nan 8.360 nan 0.000 0.466 212 F N 0.519 120.474 119.950 0.008 0.000 2.325 212 F HA -0.026 4.503 4.527 0.002 0.000 0.299 212 F C 2.087 177.887 175.800 0.000 0.000 1.090 212 F CA 0.631 58.634 58.000 0.004 0.000 1.392 212 F CB -0.074 38.930 39.000 0.007 0.000 1.053 212 F HN -0.032 nan 8.300 nan 0.000 0.521 213 I N -0.265 120.408 120.570 0.172 0.000 2.286 213 I HA -0.247 3.925 4.170 0.002 0.000 0.245 213 I C 1.879 178.024 176.117 0.047 0.000 1.104 213 I CA 0.798 62.153 61.300 0.091 0.000 1.397 213 I CB -0.454 37.591 38.000 0.074 0.000 1.072 213 I HN 0.056 nan 8.210 nan 0.000 0.417 214 N N 1.285 120.003 118.700 0.031 0.000 2.223 214 N HA -0.174 4.567 4.740 0.002 0.000 0.185 214 N C 1.259 176.761 175.510 -0.014 0.000 1.016 214 N CA 1.338 54.390 53.050 0.003 0.000 0.863 214 N CB -0.654 37.827 38.487 -0.010 0.000 0.983 214 N HN 0.482 nan 8.380 nan 0.000 0.429 215 N N 0.286 118.970 118.700 -0.027 0.000 2.461 215 N HA -0.026 4.716 4.740 0.002 0.000 0.188 215 N C -0.478 175.025 175.510 -0.011 0.000 1.134 215 N CA 0.069 53.093 53.050 -0.045 0.000 0.878 215 N CB 0.279 38.699 38.487 -0.112 0.000 0.972 215 N HN -0.029 nan 8.380 nan 0.000 0.456 219 I N 0.768 121.384 120.570 0.077 0.000 2.722 219 I HA 0.398 4.569 4.170 0.002 0.000 0.292 219 I C -0.470 175.657 176.117 0.018 0.000 1.267 219 I CA -0.175 61.145 61.300 0.033 0.000 1.036 219 I CB 2.207 40.222 38.000 0.025 0.000 1.281 219 I HN 0.108 nan 8.210 nan 0.000 0.423 220 S N 4.098 119.790 115.700 -0.013 0.000 2.687 220 S HA 0.379 4.851 4.470 0.002 0.000 0.283 220 S C 0.466 175.039 174.600 -0.045 0.000 1.170 220 S CA -0.575 57.613 58.200 -0.019 0.000 1.008 220 S CB 1.667 64.854 63.200 -0.022 0.000 1.026 220 S HN 0.681 nan 8.310 nan 0.000 0.541 221 D N 1.089 121.469 120.400 -0.034 0.000 2.144 221 D HA -0.046 4.596 4.640 0.002 0.000 0.200 221 D C 2.151 178.399 176.300 -0.086 0.000 0.978 221 D CA 1.588 55.559 54.000 -0.049 0.000 0.833 221 D CB -0.507 40.287 40.800 -0.010 0.000 0.961 221 D HN 0.710 nan 8.370 nan 0.000 0.470 222 A N 1.141 123.924 122.820 -0.063 0.000 1.933 222 A HA -0.135 4.187 4.320 0.002 0.000 0.218 222 A C 1.358 178.880 177.584 -0.104 0.000 1.175 222 A CA 0.865 52.861 52.037 -0.067 0.000 0.628 222 A CB -0.267 18.707 19.000 -0.042 0.000 0.814 222 A HN 0.182 nan 8.150 nan 0.000 0.444 226 E N 1.101 120.989 120.200 -0.519 0.000 2.077 226 E HA -0.206 4.145 4.350 0.002 0.000 0.193 226 E C 1.910 178.425 176.600 -0.141 0.000 0.989 226 E CA 1.514 57.754 56.400 -0.267 0.000 0.800 226 E CB 0.138 29.794 29.700 -0.073 0.000 0.746 226 E HN 0.511 nan 8.360 nan 0.000 0.452 227 A N 0.742 123.473 122.820 -0.149 0.000 1.930 227 A HA -0.134 4.188 4.320 0.002 0.000 0.217 227 A C 2.091 179.625 177.584 -0.082 0.000 1.175 227 A CA 0.918 52.902 52.037 -0.089 0.000 0.627 227 A CB -0.449 18.494 19.000 -0.095 0.000 0.815 227 A HN 0.255 nan 8.150 nan 0.000 0.443 228 I N -1.259 119.228 120.570 -0.138 0.000 2.315 228 I HA -0.214 3.957 4.170 0.002 0.000 0.248 228 I C 2.120 178.345 176.117 0.180 0.000 1.117 228 I CA 0.923 62.201 61.300 -0.037 0.000 1.404 228 I CB -0.256 37.719 38.000 -0.042 0.000 1.071 228 I HN 0.257 nan 8.210 nan 0.000 0.419 229 F N 1.106 121.090 119.950 0.057 0.000 2.102 229 F HA -0.227 4.300 4.527 0.001 0.000 0.298 229 F C 2.396 178.226 175.800 0.050 0.000 1.105 229 F CA 1.150 59.187 58.000 0.062 0.000 1.239 229 F CB -1.263 37.764 39.000 0.046 0.000 0.991 229 F HN 0.141 nan 8.300 nan 0.000 0.474 230 D N -0.374 120.163 120.400 0.228 0.000 2.117 230 D HA -0.151 4.491 4.640 0.002 0.000 0.197 230 D C 2.459 178.814 176.300 0.092 0.000 0.987 230 D CA 0.842 54.915 54.000 0.121 0.000 0.829 230 D CB -0.414 40.427 40.800 0.068 0.000 0.961 230 D HN 0.172 nan 8.370 nan 0.000 0.460 231 R N 0.203 120.746 120.500 0.071 0.000 2.081 231 R HA -0.099 4.242 4.340 0.002 0.000 0.235 231 R C 2.101 178.507 176.300 0.175 0.000 1.131 231 R CA 1.411 57.531 56.100 0.034 0.000 0.960 231 R CB -0.259 29.946 30.300 -0.157 0.000 0.856 231 R HN 0.144 nan 8.270 nan 0.000 0.436 232 T N 0.412 115.129 114.554 0.272 0.000 2.708 232 T HA -0.109 4.243 4.350 0.002 0.000 0.266 232 T C 1.867 176.659 174.700 0.153 0.000 1.037 232 T CA 1.505 63.777 62.100 0.287 0.000 1.146 232 T CB -0.171 68.859 68.868 0.270 0.000 0.865 232 T HN 0.028 nan 8.240 nan 0.000 0.435 233 V N 2.426 122.405 119.914 0.109 0.000 2.407 233 V HA -0.099 4.022 4.120 0.002 0.000 0.248 233 V C 1.738 177.849 176.094 0.029 0.000 1.055 233 V CA 1.334 63.660 62.300 0.044 0.000 1.049 233 V CB -0.440 31.400 31.823 0.028 0.000 0.662 233 V HN 0.503 nan 8.190 nan 0.000 0.455 234 N N -0.642 118.087 118.700 0.048 0.000 2.295 234 N HA 0.050 4.791 4.740 0.002 0.000 0.221 234 N C 1.431 176.967 175.510 0.044 0.000 1.129 234 N CA 0.300 53.367 53.050 0.029 0.000 0.836 234 N CB 0.759 39.258 38.487 0.019 0.000 1.040 234 N HN 0.390 nan 8.380 nan 0.000 0.494 235 T N 0.871 115.473 114.554 0.080 0.000 2.708 235 T HA -0.120 4.232 4.350 0.002 0.000 0.266 235 T C 2.095 176.831 174.700 0.061 0.000 1.037 235 T CA 1.487 63.649 62.100 0.104 0.000 1.146 235 T CB -0.026 68.937 68.868 0.158 0.000 0.865 235 T HN 0.353 nan 8.240 nan 0.000 0.435 236 A N 1.472 124.316 122.820 0.041 0.000 1.892 236 A HA -0.092 4.230 4.320 0.002 0.000 0.218 236 A C 2.263 179.857 177.584 0.017 0.000 1.188 236 A CA 1.708 53.762 52.037 0.030 0.000 0.631 236 A CB -0.958 18.053 19.000 0.017 0.000 0.822 236 A HN 0.434 nan 8.150 nan 0.000 0.447 237 L N 0.057 121.284 121.223 0.006 0.000 2.079 237 L HA -0.166 4.176 4.340 0.002 0.000 0.210 237 L C 2.253 179.117 176.870 -0.010 0.000 1.081 237 L CA 2.774 57.610 54.840 -0.006 0.000 0.752 237 L CB -0.621 41.432 42.059 -0.010 0.000 0.896 237 L HN 0.624 nan 8.230 nan 0.000 0.433 238 E N -0.367 119.835 120.200 0.003 0.000 2.072 238 E HA -0.232 4.120 4.350 0.002 0.000 0.191 238 E C 2.228 178.825 176.600 -0.005 0.000 0.985 238 E CA 1.688 58.087 56.400 -0.002 0.000 0.801 238 E CB -0.229 29.480 29.700 0.016 0.000 0.750 238 E HN 0.655 nan 8.360 nan 0.000 0.452 239 I N 0.385 120.963 120.570 0.013 0.000 2.286 239 I HA -0.240 3.932 4.170 0.002 0.000 0.248 239 I C 2.354 178.470 176.117 -0.003 0.000 1.115 239 I CA 0.566 61.875 61.300 0.015 0.000 1.392 239 I CB -0.058 37.959 38.000 0.029 0.000 1.065 239 I HN 0.063 nan 8.210 nan 0.000 0.418 240 V N 1.031 120.938 119.914 -0.011 0.000 2.427 240 V HA -0.248 3.874 4.120 0.002 0.000 0.248 240 V C 2.009 178.035 176.094 -0.113 0.000 1.051 240 V CA 1.787 64.068 62.300 -0.031 0.000 1.048 240 V CB -0.725 31.086 31.823 -0.019 0.000 0.666 240 V HN 0.448 nan 8.190 nan 0.000 0.456 241 N N -0.055 118.573 118.700 -0.121 0.000 2.453 241 N HA -0.009 4.733 4.740 0.002 0.000 0.183 241 N C 1.336 176.659 175.510 -0.312 0.000 1.041 241 N CA 0.868 53.795 53.050 -0.204 0.000 0.900 241 N CB -0.206 38.213 38.487 -0.113 0.000 0.961 241 N HN 0.408 nan 8.380 nan 0.000 0.443 242 L N 0.105 121.224 121.223 -0.173 0.000 2.612 242 L HA 0.105 4.447 4.340 0.002 0.000 0.230 242 L C -0.276 176.598 176.870 0.007 0.000 1.140 242 L CA 0.079 54.875 54.840 -0.074 0.000 0.896 242 L CB -0.387 41.676 42.059 0.008 0.000 1.065 242 L HN 0.258 nan 8.230 nan 0.000 0.447 243 H N -1.316 117.769 119.070 0.026 0.000 2.944 243 H HA -0.099 4.459 4.556 0.003 0.000 0.313 243 H C 0.097 175.447 175.328 0.038 0.000 1.293 243 H CA 0.544 56.609 56.048 0.028 0.000 1.173 243 H CB -1.503 28.273 29.762 0.022 0.000 1.420 243 H HN 0.498 nan 8.280 nan 0.000 0.432 244 A N 0.144 123.020 122.820 0.094 0.000 2.533 244 A HA 0.849 5.171 4.320 0.002 0.000 0.293 244 A C -0.391 177.250 177.584 0.095 0.000 1.228 244 A CA 0.042 52.143 52.037 0.106 0.000 0.689 244 A CB 1.927 20.982 19.000 0.093 0.000 1.303 244 A HN 0.695 nan 8.150 nan 0.000 0.444 245 S N 0.026 115.812 115.700 0.144 0.000 2.536 245 S HA 0.775 5.246 4.470 0.002 0.000 0.271 245 S C -3.356 171.367 174.600 0.205 0.000 1.134 245 S CA -1.200 57.089 58.200 0.148 0.000 0.897 245 S CB 1.819 65.102 63.200 0.137 0.000 1.094 245 S HN 0.616 nan 8.310 nan 0.000 0.473 246 P HA 0.284 nan 4.420 nan 0.000 0.282 246 P C -0.650 176.746 177.300 0.160 0.000 1.274 246 P CA -0.145 62.999 63.100 0.075 0.000 0.770 246 P CB -0.157 31.571 31.700 0.046 0.000 0.867 247 Y N 0.589 120.887 120.300 -0.002 0.000 2.472 247 Y HA 0.168 4.719 4.550 0.002 0.000 0.283 247 Y C 1.194 177.085 175.900 -0.015 0.000 1.038 247 Y CA -0.239 57.857 58.100 -0.007 0.000 1.126 247 Y CB -0.716 37.740 38.460 -0.006 0.000 1.374 247 Y HN -0.039 nan 8.280 nan 0.000 0.576 248 V N 1.684 121.262 119.914 -0.561 0.000 2.283 248 V HA -0.138 3.983 4.120 0.002 0.000 0.243 248 V C 2.776 178.765 176.094 -0.175 0.000 1.039 248 V CA 2.401 64.478 62.300 -0.371 0.000 1.016 248 V CB -1.061 30.491 31.823 -0.451 0.000 0.650 248 V HN 0.561 nan 8.190 nan 0.000 0.449 249 A N 0.572 123.291 122.820 -0.168 0.000 1.877 249 A HA -0.093 4.229 4.320 0.002 0.000 0.216 249 A C 0.536 178.076 177.584 -0.072 0.000 1.186 249 A CA 1.948 53.915 52.037 -0.117 0.000 0.620 249 A CB -1.930 16.998 19.000 -0.121 0.000 0.822 249 A HN 0.526 nan 8.150 nan 0.000 0.443 250 P HA -0.189 nan 4.420 nan 0.000 0.215 250 P C 1.772 179.061 177.300 -0.018 0.000 1.157 250 P CA 2.180 65.265 63.100 -0.025 0.000 0.874 250 P CB -0.160 31.549 31.700 0.014 0.000 0.790 251 A N -0.142 122.677 122.820 -0.001 0.000 1.902 251 A HA -0.133 4.188 4.320 0.002 0.000 0.217 251 A C 2.349 179.929 177.584 -0.007 0.000 1.181 251 A CA 2.276 54.319 52.037 0.011 0.000 0.623 251 A CB -1.626 17.396 19.000 0.037 0.000 0.818 251 A HN 0.204 nan 8.150 nan 0.000 0.443 252 A N -0.292 122.512 122.820 -0.027 0.000 1.930 252 A HA 0.200 4.522 4.320 0.002 0.000 0.217 252 A C 2.481 180.049 177.584 -0.026 0.000 1.175 252 A CA 1.971 53.990 52.037 -0.030 0.000 0.627 252 A CB -0.923 18.047 19.000 -0.051 0.000 0.815 252 A HN 1.023 nan 8.150 nan 0.000 0.443 253 A N -0.021 122.778 122.820 -0.035 0.000 1.898 253 A HA -0.055 4.266 4.320 0.002 0.000 0.216 253 A C 2.092 179.665 177.584 -0.019 0.000 1.181 253 A CA 1.478 53.494 52.037 -0.035 0.000 0.620 253 A CB -0.590 18.377 19.000 -0.054 0.000 0.819 253 A HN 0.480 nan 8.150 nan 0.000 0.442 254 I N 0.042 120.603 120.570 -0.015 0.000 2.226 254 I HA -0.229 3.942 4.170 0.002 0.000 0.245 254 I C 2.032 178.164 176.117 0.024 0.000 1.100 254 I CA 0.866 62.168 61.300 0.003 0.000 1.374 254 I CB -0.229 37.771 38.000 0.001 0.000 1.057 254 I HN 0.231 nan 8.210 nan 0.000 0.413 255 I N 0.581 121.162 120.570 0.018 0.000 2.394 255 I HA -0.252 3.920 4.170 0.002 0.000 0.251 255 I C 2.499 178.633 176.117 0.029 0.000 1.136 255 I CA 1.444 62.760 61.300 0.027 0.000 1.425 255 I CB -1.263 36.748 38.000 0.019 0.000 1.079 255 I HN 0.395 nan 8.210 nan 0.000 0.425 256 E N 0.805 121.015 120.200 0.016 0.000 2.077 256 E HA -0.221 4.130 4.350 0.002 0.000 0.193 256 E C 2.339 178.957 176.600 0.031 0.000 0.989 256 E CA 1.208 57.617 56.400 0.015 0.000 0.800 256 E CB 0.039 29.740 29.700 0.001 0.000 0.746 256 E HN 0.374 nan 8.360 nan 0.000 0.452 257 M N 0.262 119.889 119.600 0.044 0.000 2.077 257 M HA -0.112 4.370 4.480 0.002 0.000 0.261 257 M C 2.481 178.847 176.300 0.110 0.000 1.070 257 M CA 1.676 57.022 55.300 0.077 0.000 1.125 257 M CB -0.197 32.457 32.600 0.090 0.000 1.339 257 M HN 0.208 nan 8.290 nan 0.000 0.409 258 A N -0.087 122.803 122.820 0.117 0.000 1.940 258 A HA -0.236 4.085 4.320 0.002 0.000 0.219 258 A C 2.023 179.680 177.584 0.121 0.000 1.176 258 A CA 2.083 54.208 52.037 0.146 0.000 0.631 258 A CB -0.873 18.201 19.000 0.123 0.000 0.814 258 A HN 0.606 nan 8.150 nan 0.000 0.446 259 E N -0.551 119.691 120.200 0.071 0.000 2.106 259 E HA -0.147 4.204 4.350 0.002 0.000 0.192 259 E C 2.131 178.740 176.600 0.015 0.000 0.984 259 E CA 1.116 57.539 56.400 0.039 0.000 0.806 259 E CB -0.158 29.556 29.700 0.023 0.000 0.750 259 E HN 0.540 nan 8.360 nan 0.000 0.458 260 S N -0.760 114.953 115.700 0.021 0.000 2.382 260 S HA -0.199 4.272 4.470 0.002 0.000 0.228 260 S C 1.767 176.343 174.600 -0.040 0.000 1.027 260 S CA 1.260 59.457 58.200 -0.005 0.000 0.991 260 S CB -0.419 62.788 63.200 0.011 0.000 0.823 260 S HN 0.554 nan 8.310 nan 0.000 0.469 261 Y N 1.742 121.938 120.300 -0.173 0.000 2.133 261 Y HA 0.041 4.593 4.550 0.003 0.000 0.287 261 Y C 1.932 177.710 175.900 -0.203 0.000 1.134 261 Y CA 1.627 59.543 58.100 -0.307 0.000 1.133 261 Y CB -0.560 37.531 38.460 -0.616 0.000 0.987 261 Y HN 0.208 nan 8.280 nan 0.000 0.502 262 L N 0.275 121.406 121.223 -0.153 0.000 2.079 262 L HA -0.230 4.112 4.340 0.002 0.000 0.210 262 L C 1.996 178.750 176.870 -0.193 0.000 1.081 262 L CA 1.778 56.510 54.840 -0.181 0.000 0.752 262 L CB -0.421 41.643 42.059 0.009 0.000 0.896 262 L HN 0.183 nan 8.230 nan 0.000 0.433 263 K N -0.737 119.583 120.400 -0.133 0.000 2.374 263 K HA -0.009 4.312 4.320 0.002 0.000 0.196 263 K C -0.062 176.464 176.600 -0.122 0.000 1.023 263 K CA 0.063 56.286 56.287 -0.105 0.000 1.103 263 K CB 0.233 32.698 32.500 -0.058 0.000 0.848 263 K HN 0.046 nan 8.250 nan 0.000 0.528 264 D N 0.970 121.264 120.400 -0.177 0.000 2.699 264 D HA -0.186 4.456 4.640 0.002 0.000 0.239 264 D C 0.352 176.597 176.300 -0.092 0.000 1.136 264 D CA 0.302 54.207 54.000 -0.158 0.000 0.668 264 D CB -1.192 39.519 40.800 -0.149 0.000 1.060 264 D HN 0.219 nan 8.370 nan 0.000 0.429 265 L N 0.342 121.522 121.223 -0.072 0.000 2.217 265 L HA -0.002 4.340 4.340 0.002 0.000 0.211 265 L C 1.643 178.495 176.870 -0.030 0.000 1.107 265 L CA 1.107 55.922 54.840 -0.042 0.000 0.783 265 L CB -0.282 41.760 42.059 -0.028 0.000 0.919 265 L HN 0.244 nan 8.230 nan 0.000 0.442 266 K N 0.264 120.644 120.400 -0.033 0.000 3.117 266 K HA -0.172 4.150 4.320 0.002 0.000 0.269 266 K C -0.170 176.430 176.600 -0.001 0.000 1.098 266 K CA 0.547 56.824 56.287 -0.017 0.000 0.785 266 K CB -1.425 31.064 32.500 -0.017 0.000 1.242 266 K HN 0.322 nan 8.250 nan 0.000 0.491 267 K N 0.726 121.127 120.400 0.002 0.000 2.258 267 K HA 0.203 4.524 4.320 0.002 0.000 0.264 267 K C 0.348 176.961 176.600 0.021 0.000 1.007 267 K CA -0.256 56.037 56.287 0.010 0.000 0.941 267 K CB 0.996 33.501 32.500 0.008 0.000 0.966 267 K HN -0.085 nan 8.250 nan 0.000 0.480 268 V N 5.277 125.208 119.914 0.027 0.000 2.368 268 V HA 0.249 4.370 4.120 0.002 0.000 0.266 268 V C -0.177 175.933 176.094 0.026 0.000 1.045 268 V CA -0.406 61.919 62.300 0.040 0.000 0.899 268 V CB 0.045 31.905 31.823 0.062 0.000 1.006 268 V HN 0.505 nan 8.190 nan 0.000 0.470 269 L N 5.802 127.043 121.223 0.029 0.000 2.408 269 L HA 0.611 4.953 4.340 0.002 0.000 0.268 269 L C -0.469 176.413 176.870 0.020 0.000 0.986 269 L CA -0.636 54.210 54.840 0.010 0.000 0.820 269 L CB 2.586 44.656 42.059 0.019 0.000 1.303 269 L HN 0.421 nan 8.230 nan 0.000 0.411 270 I N 2.198 122.763 120.570 -0.008 0.000 2.322 270 I HA 0.289 4.461 4.170 0.002 0.000 0.292 270 I C -0.452 175.668 176.117 0.005 0.000 1.060 270 I CA -0.031 61.274 61.300 0.009 0.000 1.309 270 I CB 0.348 38.337 38.000 -0.018 0.000 1.415 270 I HN 0.563 nan 8.210 nan 0.000 0.492 271 C N 3.067 122.384 119.300 0.028 0.000 3.154 271 C HA 0.432 4.894 4.460 0.002 0.000 0.312 271 C C 0.424 175.440 174.990 0.044 0.000 1.349 271 C CA -0.879 58.154 59.018 0.024 0.000 1.518 271 C CB 1.823 29.590 27.740 0.045 0.000 1.934 271 C HN 0.694 nan 8.230 nan 0.000 0.462 272 S N 0.828 116.559 115.700 0.053 0.000 2.481 272 S HA 0.538 5.010 4.470 0.002 0.000 0.276 272 S C -0.218 174.500 174.600 0.197 0.000 1.247 272 S CA 0.344 58.615 58.200 0.117 0.000 1.053 272 S CB 0.039 63.312 63.200 0.122 0.000 0.925 272 S HN 0.837 nan 8.310 nan 0.000 0.491 273 T N 4.009 118.614 114.554 0.086 0.000 2.883 273 T HA 0.473 4.825 4.350 0.002 0.000 0.296 273 T C -1.053 173.186 174.700 -0.768 0.000 1.117 273 T CA -0.733 61.260 62.100 -0.178 0.000 1.006 273 T CB 0.905 69.712 68.868 -0.101 0.000 1.191 273 T HN 0.571 nan 8.240 nan 0.000 0.508 274 L N 3.862 124.242 121.223 -1.405 0.000 2.477 274 L HA 0.462 4.803 4.340 0.002 0.000 0.272 274 L C -0.855 175.726 176.870 -0.482 0.000 1.157 274 L CA 0.305 54.342 54.840 -1.339 0.000 0.889 274 L CB -0.261 41.169 42.059 -1.049 0.000 1.158 274 L HN 0.519 nan 8.230 nan 0.000 0.473 275 L N 5.959 127.026 121.223 -0.259 0.000 2.292 275 L HA 0.357 4.699 4.340 0.002 0.000 0.284 275 L C 0.328 177.176 176.870 -0.038 0.000 1.065 275 L CA -0.190 54.618 54.840 -0.052 0.000 0.806 275 L CB 0.813 42.938 42.059 0.110 0.000 1.175 275 L HN 0.667 nan 8.230 nan 0.000 0.431 276 E N 2.297 122.475 120.200 -0.037 0.000 3.582 276 E HA 0.301 4.653 4.350 0.002 0.000 0.217 276 E C 0.729 177.311 176.600 -0.029 0.000 1.092 276 E CA 0.098 56.481 56.400 -0.028 0.000 1.365 276 E CB 0.928 30.604 29.700 -0.041 0.000 1.278 276 E HN 0.995 nan 8.360 nan 0.000 0.439 277 G N 0.912 109.704 108.800 -0.013 0.000 2.253 277 G HA2 -0.253 3.709 3.960 0.002 0.000 0.209 277 G HA3 -0.253 3.709 3.960 0.002 0.000 0.209 277 G C 0.284 175.132 174.900 -0.087 0.000 0.997 277 G CA -0.678 44.395 45.100 -0.044 0.000 0.640 277 G HN 0.286 nan 8.290 nan 0.000 0.496 278 Q N -0.505 119.231 119.800 -0.106 0.000 2.330 278 Q HA 0.503 4.844 4.340 0.002 0.000 0.279 278 Q C 0.731 176.609 176.000 -0.203 0.000 1.024 278 Q CA 0.417 56.045 55.803 -0.291 0.000 0.900 278 Q CB -0.029 28.495 28.738 -0.357 0.000 1.221 278 Q HN 0.650 nan 8.270 nan 0.000 0.396 279 Y N 0.044 120.215 120.300 -0.215 0.000 4.851 279 Y HA -0.308 4.244 4.550 0.003 0.000 0.235 279 Y C 1.192 176.930 175.900 -0.269 0.000 0.998 279 Y CA 1.148 59.060 58.100 -0.313 0.000 1.980 279 Y CB -1.956 36.075 38.460 -0.716 0.000 1.561 279 Y HN 0.969 nan 8.280 nan 0.000 0.585 280 G N -1.212 107.496 108.800 -0.154 0.000 2.141 280 G HA2 -0.271 3.691 3.960 0.002 0.000 0.242 280 G HA3 -0.271 3.691 3.960 0.002 0.000 0.242 280 G C -0.213 174.442 174.900 -0.409 0.000 0.982 280 G CA 0.149 45.087 45.100 -0.270 0.000 0.662 280 G HN 0.698 nan 8.290 nan 0.000 0.527 281 H N -0.180 118.914 119.070 0.040 0.000 2.524 281 H HA 0.769 5.326 4.556 0.002 0.000 0.353 281 H C -0.540 174.820 175.328 0.052 0.000 1.136 281 H CA 0.002 56.095 56.048 0.076 0.000 1.193 281 H CB 2.158 32.014 29.762 0.156 0.000 1.558 281 H HN 0.148 nan 8.280 nan 0.000 0.515 282 S N 1.325 117.122 115.700 0.162 0.000 2.618 282 S HA 0.245 4.716 4.470 0.002 0.000 0.277 282 S C -1.071 173.590 174.600 0.101 0.000 1.138 282 S CA -0.729 57.527 58.200 0.093 0.000 0.844 282 S CB 1.613 64.841 63.200 0.048 0.000 1.127 282 S HN 0.780 nan 8.310 nan 0.000 0.474 286 F N 3.902 123.863 119.950 0.018 0.000 2.422 286 F HA 0.860 5.388 4.527 0.002 0.000 0.333 286 F C 0.835 176.631 175.800 -0.006 0.000 1.095 286 F CA -0.105 57.897 58.000 0.003 0.000 1.038 286 F CB 1.942 40.925 39.000 -0.029 0.000 1.156 286 F HN 0.464 nan 8.300 nan 0.000 0.483 287 G N 0.559 109.436 108.800 0.129 0.000 2.704 287 G HA2 0.506 4.468 3.960 0.002 0.000 0.293 287 G HA3 0.506 4.468 3.960 0.002 0.000 0.293 287 G C -1.024 173.895 174.900 0.031 0.000 1.421 287 G CA -0.793 44.326 45.100 0.032 0.000 0.870 287 G HN 0.861 nan 8.290 nan 0.000 0.492 288 G N -0.626 108.126 108.800 -0.079 0.000 2.364 288 G HA2 0.540 4.501 3.960 0.002 0.000 0.267 288 G HA3 0.540 4.501 3.960 0.002 0.000 0.267 288 G C -0.165 174.756 174.900 0.036 0.000 1.233 288 G CA 0.574 45.653 45.100 -0.034 0.000 0.885 288 G HN 0.914 nan 8.290 nan 0.000 0.490 289 T N 3.084 117.700 114.554 0.102 0.000 2.886 289 T HA 0.547 4.899 4.350 0.002 0.000 0.330 289 T C -3.011 171.771 174.700 0.137 0.000 1.488 289 T CA -0.977 61.231 62.100 0.180 0.000 1.054 289 T CB 2.271 71.339 68.868 0.333 0.000 1.348 289 T HN 0.301 nan 8.240 nan 0.000 0.489 290 P HA 0.368 nan 4.420 nan 0.000 0.268 290 P C -0.544 176.813 177.300 0.095 0.000 1.204 290 P CA -0.109 63.067 63.100 0.126 0.000 0.768 290 P CB 0.651 32.461 31.700 0.182 0.000 0.842 291 V N 0.952 120.911 119.914 0.075 0.000 3.167 291 V HA 0.642 4.763 4.120 0.002 0.000 0.310 291 V C -0.683 175.445 176.094 0.058 0.000 1.207 291 V CA -1.123 61.215 62.300 0.063 0.000 1.059 291 V CB 2.088 33.951 31.823 0.067 0.000 1.079 291 V HN 0.191 nan 8.190 nan 0.000 0.446 292 V N 2.427 122.372 119.914 0.051 0.000 2.357 292 V HA 0.496 4.618 4.120 0.002 0.000 0.284 292 V C -0.296 175.826 176.094 0.045 0.000 1.018 292 V CA -0.346 61.979 62.300 0.041 0.000 0.841 292 V CB 1.165 33.005 31.823 0.028 0.000 0.991 292 V HN 0.731 nan 8.190 nan 0.000 0.437 293 L N 5.082 126.329 121.223 0.040 0.000 2.272 293 L HA 0.865 5.206 4.340 0.002 0.000 0.289 293 L C 0.729 177.590 176.870 -0.014 0.000 1.032 293 L CA 0.063 54.923 54.840 0.033 0.000 0.810 293 L CB 1.326 43.415 42.059 0.050 0.000 1.205 293 L HN 0.793 nan 8.230 nan 0.000 0.422 294 G N 0.831 109.608 108.800 -0.037 0.000 3.021 294 G HA2 0.513 4.474 3.960 0.002 0.000 0.290 294 G HA3 0.513 4.474 3.960 0.002 0.000 0.290 294 G C 0.491 175.252 174.900 -0.232 0.000 1.291 294 G CA 0.136 45.170 45.100 -0.109 0.000 0.834 294 G HN 0.534 nan 8.290 nan 0.000 0.564 295 A N -0.418 122.231 122.820 -0.285 0.000 2.024 295 A HA -0.035 4.287 4.320 0.002 0.000 0.220 295 A C 1.613 179.056 177.584 -0.235 0.000 1.164 295 A CA 1.554 53.339 52.037 -0.419 0.000 0.643 295 A CB -0.319 18.524 19.000 -0.261 0.000 0.806 295 A HN 0.418 nan 8.150 nan 0.000 0.451 296 N N -0.407 118.256 118.700 -0.063 0.000 2.276 296 N HA 0.273 5.014 4.740 0.002 0.000 0.212 296 N C 1.087 176.692 175.510 0.158 0.000 1.127 296 N CA 0.924 54.009 53.050 0.058 0.000 0.834 296 N CB 0.391 38.898 38.487 0.034 0.000 1.014 296 N HN 0.599 nan 8.380 nan 0.000 0.491 297 G N 0.441 109.369 108.800 0.213 0.000 2.514 297 G HA2 -0.311 3.651 3.960 0.002 0.000 0.265 297 G HA3 -0.311 3.651 3.960 0.002 0.000 0.265 297 G C -0.306 174.698 174.900 0.173 0.000 1.150 297 G CA -0.181 45.037 45.100 0.198 0.000 0.959 297 G HN 0.087 nan 8.290 nan 0.000 0.556 298 V N 3.146 123.207 119.914 0.246 0.000 2.364 298 V HA 0.305 4.426 4.120 0.002 0.000 0.252 298 V C 0.925 177.073 176.094 0.091 0.000 1.075 298 V CA 0.564 62.956 62.300 0.153 0.000 1.033 298 V CB 0.083 31.983 31.823 0.128 0.000 1.116 298 V HN 0.559 nan 8.190 nan 0.000 0.488 302 V N 3.291 123.206 119.914 0.003 0.000 2.357 302 V HA 0.476 4.597 4.120 0.002 0.000 0.284 302 V C -0.312 175.778 176.094 -0.007 0.000 1.018 302 V CA -0.407 61.895 62.300 0.003 0.000 0.841 302 V CB 1.114 32.925 31.823 -0.019 0.000 0.991 302 V HN 0.584 nan 8.190 nan 0.000 0.437 303 I N 4.231 124.811 120.570 0.016 0.000 2.342 303 I HA 0.355 4.527 4.170 0.002 0.000 0.291 303 I C 0.396 176.505 176.117 -0.014 0.000 1.010 303 I CA -0.044 61.256 61.300 0.000 0.000 1.308 303 I CB 1.244 39.260 38.000 0.027 0.000 1.400 303 I HN 0.641 nan 8.210 nan 0.000 0.488 304 E N 7.450 127.583 120.200 -0.112 0.000 2.092 304 E HA 0.378 4.730 4.350 0.002 0.000 0.271 304 E C -1.032 175.470 176.600 -0.163 0.000 0.919 304 E CA -0.690 55.541 56.400 -0.283 0.000 0.760 304 E CB 0.923 30.320 29.700 -0.504 0.000 1.106 304 E HN 0.518 nan 8.360 nan 0.000 0.408 305 L N 4.123 125.340 121.223 -0.010 0.000 2.416 305 L HA 0.077 4.419 4.340 0.002 0.000 0.272 305 L C 0.589 177.487 176.870 0.047 0.000 1.161 305 L CA 0.100 54.924 54.840 -0.026 0.000 0.845 305 L CB 0.555 42.490 42.059 -0.206 0.000 1.119 305 L HN 0.584 nan 8.230 nan 0.000 0.464 306 Q N 3.782 123.639 119.800 0.095 0.000 3.026 306 Q HA 0.273 4.615 4.340 0.002 0.000 0.258 306 Q C -0.623 175.479 176.000 0.170 0.000 1.388 306 Q CA -0.128 55.729 55.803 0.090 0.000 1.000 306 Q CB 0.065 28.844 28.738 0.068 0.000 1.634 306 Q HN 0.455 nan 8.270 nan 0.000 0.571 307 L N 1.435 122.762 121.223 0.175 0.000 2.467 307 L HA 0.109 4.450 4.340 0.002 0.000 0.270 307 L C 0.726 177.669 176.870 0.121 0.000 1.205 307 L CA -0.572 54.383 54.840 0.191 0.000 0.828 307 L CB 0.066 42.230 42.059 0.175 0.000 1.101 307 L HN 0.516 nan 8.230 nan 0.000 0.479 308 N N -0.587 118.180 118.700 0.111 0.000 2.405 308 N HA 0.089 4.830 4.740 0.002 0.000 0.269 308 N C 0.787 176.337 175.510 0.066 0.000 1.249 308 N CA -0.188 52.904 53.050 0.071 0.000 0.974 308 N CB 0.408 38.930 38.487 0.057 0.000 1.204 308 N HN 0.596 nan 8.380 nan 0.000 0.565 309 S N -0.930 114.799 115.700 0.049 0.000 2.383 309 S HA -0.222 4.249 4.470 0.002 0.000 0.229 309 S C 1.198 175.831 174.600 0.056 0.000 1.030 309 S CA 1.202 59.429 58.200 0.046 0.000 1.002 309 S CB -0.641 62.579 63.200 0.033 0.000 0.829 309 S HN 0.630 nan 8.310 nan 0.000 0.467 310 E N 1.680 121.913 120.200 0.055 0.000 2.072 310 E HA -0.053 4.298 4.350 0.002 0.000 0.191 310 E C 2.179 178.821 176.600 0.070 0.000 0.985 310 E CA 1.553 57.987 56.400 0.057 0.000 0.801 310 E CB -0.316 29.414 29.700 0.051 0.000 0.750 310 E HN 0.752 nan 8.360 nan 0.000 0.452 311 E N 0.511 120.761 120.200 0.084 0.000 2.106 311 E HA -0.143 4.209 4.350 0.002 0.000 0.192 311 E C 1.914 178.587 176.600 0.122 0.000 0.984 311 E CA 0.865 57.326 56.400 0.101 0.000 0.806 311 E CB -0.025 29.752 29.700 0.128 0.000 0.750 311 E HN 0.049 nan 8.360 nan 0.000 0.458 312 K N 0.578 121.045 120.400 0.112 0.000 2.097 312 K HA -0.126 4.196 4.320 0.002 0.000 0.206 312 K C 2.047 178.739 176.600 0.154 0.000 1.049 312 K CA 1.056 57.415 56.287 0.121 0.000 0.933 312 K CB -0.066 32.483 32.500 0.082 0.000 0.717 312 K HN 0.102 nan 8.250 nan 0.000 0.442 313 A N 1.158 124.046 122.820 0.112 0.000 1.933 313 A HA -0.165 4.157 4.320 0.002 0.000 0.218 313 A C 1.810 179.458 177.584 0.106 0.000 1.175 313 A CA 1.441 53.539 52.037 0.101 0.000 0.628 313 A CB -0.256 18.785 19.000 0.069 0.000 0.814 313 A HN 0.088 nan 8.150 nan 0.000 0.444 314 K N -1.173 119.284 120.400 0.096 0.000 2.103 314 K HA -0.023 4.299 4.320 0.002 0.000 0.204 314 K C 1.642 178.281 176.600 0.065 0.000 1.052 314 K CA 0.942 57.264 56.287 0.059 0.000 0.945 314 K CB -0.730 31.791 32.500 0.034 0.000 0.722 314 K HN 0.517 nan 8.250 nan 0.000 0.443 315 F N 2.864 122.784 119.950 -0.050 0.000 2.134 315 F HA -0.199 4.330 4.527 0.002 0.000 0.299 315 F C 1.614 177.363 175.800 -0.085 0.000 1.097 315 F CA 1.540 59.474 58.000 -0.111 0.000 1.264 315 F CB -0.119 38.787 39.000 -0.157 0.000 1.001 315 F HN 0.044 nan 8.300 nan 0.000 0.479 316 D N 0.278 120.877 120.400 0.332 0.000 2.133 316 D HA -0.204 4.438 4.640 0.002 0.000 0.195 316 D C 2.201 178.560 176.300 0.098 0.000 0.997 316 D CA 1.546 55.712 54.000 0.277 0.000 0.840 316 D CB -0.426 40.528 40.800 0.257 0.000 0.947 316 D HN 0.463 nan 8.370 nan 0.000 0.452 317 E N 0.162 120.395 120.200 0.055 0.000 2.077 317 E HA -0.154 4.197 4.350 0.002 0.000 0.193 317 E C 2.064 178.631 176.600 -0.055 0.000 0.989 317 E CA 0.952 57.355 56.400 0.004 0.000 0.800 317 E CB -0.011 29.688 29.700 -0.002 0.000 0.746 317 E HN 0.207 nan 8.360 nan 0.000 0.452 318 A N 1.353 124.098 122.820 -0.125 0.000 1.877 318 A HA -0.184 4.137 4.320 0.002 0.000 0.216 318 A C 2.091 179.559 177.584 -0.193 0.000 1.186 318 A CA 1.114 53.027 52.037 -0.206 0.000 0.620 318 A CB -0.453 18.318 19.000 -0.381 0.000 0.822 318 A HN 0.143 nan 8.150 nan 0.000 0.443 319 I N 0.185 120.618 120.570 -0.228 0.000 2.208 319 I HA -0.258 3.913 4.170 0.002 0.000 0.245 319 I C 2.940 179.012 176.117 -0.075 0.000 1.097 319 I CA 1.435 62.618 61.300 -0.195 0.000 1.363 319 I CB -1.714 36.049 38.000 -0.396 0.000 1.051 319 I HN 0.370 nan 8.210 nan 0.000 0.413 320 A N 0.551 123.351 122.820 -0.033 0.000 1.908 320 A HA -0.263 4.059 4.320 0.002 0.000 0.218 320 A C 2.304 179.883 177.584 -0.008 0.000 1.181 320 A CA 2.124 54.165 52.037 0.007 0.000 0.627 320 A CB -0.607 18.407 19.000 0.023 0.000 0.818 320 A HN 0.417 nan 8.150 nan 0.000 0.445 321 E N -0.353 119.830 120.200 -0.030 0.000 2.106 321 E HA -0.097 4.254 4.350 0.002 0.000 0.192 321 E C 1.966 178.549 176.600 -0.027 0.000 0.984 321 E CA 1.910 58.292 56.400 -0.029 0.000 0.806 321 E CB -0.624 29.049 29.700 -0.045 0.000 0.750 321 E HN 0.497 nan 8.360 nan 0.000 0.458 322 T N 0.559 115.091 114.554 -0.037 0.000 2.777 322 T HA -0.092 4.259 4.350 0.002 0.000 0.266 322 T C 1.649 176.347 174.700 -0.002 0.000 1.040 322 T CA 1.506 63.592 62.100 -0.024 0.000 1.141 322 T CB -0.136 68.714 68.868 -0.031 0.000 0.868 322 T HN 0.183 nan 8.240 nan 0.000 0.444 323 K N 0.676 121.079 120.400 0.006 0.000 2.057 323 K HA -0.028 4.293 4.320 0.002 0.000 0.206 323 K C 2.541 179.151 176.600 0.017 0.000 1.050 323 K CA 0.841 57.142 56.287 0.023 0.000 0.935 323 K CB -0.125 32.397 32.500 0.036 0.000 0.715 323 K HN 0.174 nan 8.250 nan 0.000 0.439 324 R N 1.041 121.547 120.500 0.010 0.000 2.080 324 R HA -0.116 4.226 4.340 0.002 0.000 0.236 324 R C 2.223 178.527 176.300 0.007 0.000 1.137 324 R CA 1.735 57.840 56.100 0.008 0.000 0.943 324 R CB -0.115 30.187 30.300 0.003 0.000 0.846 324 R HN 0.157 nan 8.270 nan 0.000 0.431 325 M N 0.171 119.772 119.600 0.002 0.000 2.229 325 M HA -0.125 4.356 4.480 0.002 0.000 0.264 325 M C 2.366 178.671 176.300 0.007 0.000 1.063 325 M CA 1.438 56.739 55.300 0.003 0.000 1.114 325 M CB -0.153 32.445 32.600 -0.003 0.000 1.387 325 M HN 0.119 nan 8.290 nan 0.000 0.420 326 K N 0.954 121.359 120.400 0.008 0.000 2.063 326 K HA -0.139 4.183 4.320 0.002 0.000 0.208 326 K C 1.878 178.488 176.600 0.016 0.000 1.048 326 K CA 1.550 57.843 56.287 0.011 0.000 0.928 326 K CB -0.105 32.404 32.500 0.015 0.000 0.713 326 K HN 0.274 nan 8.250 nan 0.000 0.442 327 A N 0.709 123.539 122.820 0.017 0.000 2.070 327 A HA -0.077 4.244 4.320 0.002 0.000 0.220 327 A C 1.782 179.375 177.584 0.016 0.000 1.159 327 A CA 1.112 53.160 52.037 0.018 0.000 0.656 327 A CB -0.360 18.650 19.000 0.017 0.000 0.800 327 A HN 0.346 nan 8.150 nan 0.000 0.453 328 L N -1.135 120.096 121.223 0.014 0.000 2.607 328 L HA 0.267 4.609 4.340 0.002 0.000 0.228 328 L C 1.343 178.223 176.870 0.016 0.000 1.123 328 L CA -0.027 54.820 54.840 0.012 0.000 0.890 328 L CB -0.271 41.793 42.059 0.008 0.000 1.103 328 L HN 0.382 nan 8.230 nan 0.000 0.468 329 A N 0.000 122.833 122.820 0.022 0.000 2.254 329 A HA 0.000 4.321 4.320 0.002 0.000 0.244 329 A CA 0.000 52.055 52.037 0.031 0.000 0.836 329 A CB 0.000 19.023 19.000 0.038 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486