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 2g9i_1_A DATA FIRST_RESID 2 DATA SEQUENCE RVEVFPVEGL PLIKEGDDLA ELISSRVRFE DGDVLVVCST VISKAEGRIR DATA SEQUENCE RLEEFNPSER AKEIAARIGK PAEFVQAVLE ESEEVLLDFP FLLVKAKFGN DATA SEQUENCE VCVNAGIDAS NVEEGSLLLP PLDPDGSAEK LRRRILELTG KRVGVIITDT DATA SEQUENCE NGRCFRRGVV GFAIGISGVK AXKDWXXXXX XXXXXXXVTV ECVADEIAAF DATA SEQUENCE ANLLXGXXXX GIPAVVVRGL NVAGEGSXEE IYRSEEEDVI RRCLKRCL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.309 176.300 0.014 0.000 0.893 2 R CA 0.000 56.103 56.100 0.005 0.000 0.921 2 R CB 0.000 30.306 30.300 0.010 0.000 0.687 3 V N 1.963 121.884 119.914 0.011 0.000 2.555 3 V HA 0.472 4.592 4.120 -0.000 0.000 0.302 3 V C -0.627 175.504 176.094 0.061 0.000 1.038 3 V CA -0.682 61.633 62.300 0.025 0.000 0.887 3 V CB 1.798 33.612 31.823 -0.014 0.000 0.991 3 V HN 0.804 nan 8.190 nan 0.000 0.434 4 E N 2.939 123.204 120.200 0.109 0.000 2.212 4 E HA 0.775 5.125 4.350 -0.000 0.000 0.268 4 E C -1.459 175.274 176.600 0.222 0.000 0.902 4 E CA -0.739 55.768 56.400 0.177 0.000 0.779 4 E CB 2.687 32.511 29.700 0.206 0.000 1.172 4 E HN 0.389 nan 8.360 nan 0.000 0.409 5 V N 2.956 123.022 119.914 0.253 0.000 2.709 5 V HA 0.667 4.787 4.120 -0.000 0.000 0.308 5 V C -1.017 175.220 176.094 0.237 0.000 1.062 5 V CA -0.902 61.495 62.300 0.162 0.000 0.901 5 V CB 0.649 32.621 31.823 0.249 0.000 1.003 5 V HN 0.704 nan 8.190 nan 0.000 0.425 6 F N 3.586 123.560 119.950 0.039 0.000 2.678 6 F HA 0.908 5.435 4.527 -0.000 0.000 0.308 6 F C -3.206 172.590 175.800 -0.007 0.000 1.118 6 F CA -2.368 55.636 58.000 0.006 0.000 0.959 6 F CB 1.709 40.707 39.000 -0.003 0.000 1.305 6 F HN 0.317 nan 8.300 nan 0.000 0.443 7 P HA 0.302 nan 4.420 nan 0.000 0.281 7 P C -0.902 176.480 177.300 0.136 0.000 1.249 7 P CA -0.449 62.695 63.100 0.072 0.000 0.810 7 P CB 2.122 33.854 31.700 0.052 0.000 1.008 8 V N 3.055 123.002 119.914 0.056 0.000 2.408 8 V HA 0.122 4.242 4.120 -0.000 0.000 0.267 8 V C 0.854 176.972 176.094 0.040 0.000 1.047 8 V CA -0.046 62.288 62.300 0.058 0.000 0.937 8 V CB -0.183 31.657 31.823 0.030 0.000 0.999 8 V HN 0.503 nan 8.190 nan 0.000 0.472 9 E N 3.245 123.469 120.200 0.039 0.000 2.250 9 E HA 0.567 4.917 4.350 -0.000 0.000 0.269 9 E C 1.058 177.666 176.600 0.013 0.000 1.018 9 E CA -0.109 56.304 56.400 0.022 0.000 0.873 9 E CB 1.625 31.336 29.700 0.018 0.000 1.134 9 E HN 0.846 nan 8.360 nan 0.000 0.403 10 G N 1.309 110.114 108.800 0.009 0.000 2.159 10 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.256 10 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.256 10 G C 0.268 175.173 174.900 0.008 0.000 0.977 10 G CA -0.121 44.983 45.100 0.006 0.000 0.652 10 G HN 0.395 nan 8.290 nan 0.000 0.531 11 L N 2.302 123.531 121.223 0.011 0.000 2.525 11 L HA 0.205 4.545 4.340 -0.000 0.000 0.278 11 L C -0.405 176.471 176.870 0.009 0.000 1.218 11 L CA -1.030 53.817 54.840 0.012 0.000 0.878 11 L CB 0.150 42.218 42.059 0.014 0.000 1.127 11 L HN 0.155 nan 8.230 nan 0.000 0.492 12 P HA 0.098 nan 4.420 nan 0.000 0.274 12 P C -0.518 176.786 177.300 0.007 0.000 1.256 12 P CA -0.656 62.449 63.100 0.007 0.000 0.795 12 P CB 0.710 32.415 31.700 0.008 0.000 1.038 13 L N 1.017 122.243 121.223 0.005 0.000 2.615 13 L HA 0.028 4.368 4.340 -0.000 0.000 0.271 13 L C 0.773 177.647 176.870 0.006 0.000 1.183 13 L CA -0.068 54.775 54.840 0.005 0.000 0.933 13 L CB -0.356 41.706 42.059 0.004 0.000 1.199 13 L HN 0.189 nan 8.230 nan 0.000 0.487 14 I N 4.777 125.351 120.570 0.006 0.000 2.529 14 I HA 0.171 4.341 4.170 -0.000 0.000 0.284 14 I C 0.389 176.509 176.117 0.005 0.000 1.082 14 I CA -0.023 61.281 61.300 0.006 0.000 1.406 14 I CB 0.993 38.996 38.000 0.006 0.000 1.405 14 I HN 0.644 nan 8.210 nan 0.000 0.548 15 K N 3.803 124.207 120.400 0.006 0.000 2.395 15 K HA 0.514 4.834 4.320 -0.000 0.000 0.245 15 K C -0.473 176.129 176.600 0.005 0.000 1.017 15 K CA -0.962 55.328 56.287 0.005 0.000 0.852 15 K CB 1.665 34.168 32.500 0.005 0.000 1.311 15 K HN 0.438 nan 8.250 nan 0.000 0.452 16 E N -0.078 120.124 120.200 0.004 0.000 2.529 16 E HA 0.022 4.372 4.350 -0.000 0.000 0.259 16 E C 0.564 177.167 176.600 0.003 0.000 0.966 16 E CA 1.670 58.072 56.400 0.003 0.000 0.937 16 E CB -0.180 29.522 29.700 0.003 0.000 0.923 16 E HN 0.817 nan 8.360 nan 0.000 0.468 17 G N 3.918 112.720 108.800 0.003 0.000 2.217 17 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.246 17 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.246 17 G C -0.053 174.850 174.900 0.005 0.000 0.990 17 G CA 0.112 45.214 45.100 0.004 0.000 0.627 17 G HN 0.668 nan 8.290 nan 0.000 0.522 18 D N 1.249 121.653 120.400 0.006 0.000 2.449 18 D HA 0.325 4.965 4.640 -0.000 0.000 0.236 18 D C -0.005 176.301 176.300 0.010 0.000 1.149 18 D CA 0.306 54.311 54.000 0.009 0.000 0.878 18 D CB 0.744 41.550 40.800 0.009 0.000 1.198 18 D HN 0.278 nan 8.370 nan 0.000 0.446 19 D N 2.621 123.028 120.400 0.013 0.000 2.485 19 D HA 0.075 4.715 4.640 -0.000 0.000 0.221 19 D C 1.148 177.461 176.300 0.022 0.000 1.112 19 D CA -0.370 53.639 54.000 0.015 0.000 0.911 19 D CB 0.390 41.200 40.800 0.015 0.000 1.019 19 D HN 0.283 nan 8.370 nan 0.000 0.516 20 L N 2.724 123.960 121.223 0.021 0.000 2.191 20 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 20 L C 2.599 179.497 176.870 0.046 0.000 1.103 20 L CA 1.064 55.922 54.840 0.030 0.000 0.769 20 L CB -0.282 41.792 42.059 0.024 0.000 0.908 20 L HN 0.378 nan 8.230 nan 0.000 0.438 21 A N 0.072 122.915 122.820 0.039 0.000 1.902 21 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 21 A C 2.206 179.836 177.584 0.077 0.000 1.181 21 A CA 1.802 53.870 52.037 0.052 0.000 0.623 21 A CB -0.391 18.622 19.000 0.021 0.000 0.818 21 A HN 0.361 nan 8.150 nan 0.000 0.443 22 E N -0.157 120.076 120.200 0.055 0.000 2.051 22 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 22 E C 1.947 178.582 176.600 0.059 0.000 0.991 22 E CA 1.130 57.563 56.400 0.055 0.000 0.799 22 E CB -0.283 29.439 29.700 0.037 0.000 0.748 22 E HN 0.622 nan 8.360 nan 0.000 0.449 23 L N 0.085 121.339 121.223 0.051 0.000 2.012 23 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 23 L C 2.307 179.212 176.870 0.058 0.000 1.073 23 L CA 1.166 56.033 54.840 0.045 0.000 0.748 23 L CB -0.399 41.682 42.059 0.036 0.000 0.891 23 L HN 0.205 nan 8.230 nan 0.000 0.431 24 I N -0.846 119.777 120.570 0.090 0.000 2.339 24 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 24 I C 2.618 178.810 176.117 0.124 0.000 1.096 24 I CA 1.282 62.650 61.300 0.114 0.000 1.408 24 I CB -0.193 37.910 38.000 0.173 0.000 1.092 24 I HN 0.255 nan 8.210 nan 0.000 0.423 25 S N 0.037 115.872 115.700 0.225 0.000 2.607 25 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 25 S C 1.962 176.619 174.600 0.095 0.000 0.969 25 S CA 0.761 59.113 58.200 0.253 0.000 0.927 25 S CB -0.501 62.991 63.200 0.486 0.000 0.772 25 S HN 0.496 nan 8.310 nan 0.000 0.533 26 S N 1.316 117.053 115.700 0.063 0.000 2.436 26 S HA 0.147 4.617 4.470 -0.000 0.000 0.228 26 S C 1.822 176.423 174.600 0.001 0.000 1.014 26 S CA 0.034 58.252 58.200 0.030 0.000 0.950 26 S CB -0.331 62.886 63.200 0.029 0.000 0.784 26 S HN 0.576 nan 8.310 nan 0.000 0.504 27 R N -0.126 120.368 120.500 -0.009 0.000 2.290 27 R HA 0.412 4.752 4.340 -0.000 0.000 0.197 27 R C -0.703 175.557 176.300 -0.067 0.000 0.913 27 R CA 0.127 56.212 56.100 -0.025 0.000 1.040 27 R CB 0.689 30.986 30.300 -0.006 0.000 0.992 27 R HN 0.250 nan 8.270 nan 0.000 0.500 28 V N 0.936 120.764 119.914 -0.144 0.000 2.709 28 V HA 0.287 4.407 4.120 -0.000 0.000 0.308 28 V C -0.650 175.246 176.094 -0.330 0.000 1.062 28 V CA -1.074 61.059 62.300 -0.279 0.000 0.901 28 V CB 2.170 33.653 31.823 -0.567 0.000 1.003 28 V HN 0.075 nan 8.190 nan 0.000 0.425 29 R N 3.611 123.982 120.500 -0.214 0.000 2.216 29 R HA 0.382 4.722 4.340 -0.000 0.000 0.332 29 R C -1.338 174.884 176.300 -0.129 0.000 1.056 29 R CA -0.211 55.817 56.100 -0.119 0.000 0.901 29 R CB 0.291 30.564 30.300 -0.046 0.000 1.039 29 R HN 0.487 nan 8.270 nan 0.000 0.456 30 F N 2.353 122.344 119.950 0.070 0.000 2.371 30 F HA 0.261 4.788 4.527 -0.001 0.000 0.329 30 F C 0.709 176.543 175.800 0.057 0.000 1.107 30 F CA 0.030 58.071 58.000 0.069 0.000 1.137 30 F CB 1.123 40.150 39.000 0.044 0.000 1.214 30 F HN 0.435 nan 8.300 nan 0.000 0.536 31 E N 0.278 120.652 120.200 0.290 0.000 2.244 31 E HA 0.231 4.581 4.350 -0.000 0.000 0.266 31 E C -1.458 175.223 176.600 0.137 0.000 0.914 31 E CA -1.118 55.384 56.400 0.171 0.000 0.794 31 E CB 1.284 31.061 29.700 0.129 0.000 1.210 31 E HN 0.397 nan 8.360 nan 0.000 0.414 32 D N 0.509 120.959 120.400 0.084 0.000 2.533 32 D HA 0.187 4.827 4.640 -0.000 0.000 0.236 32 D C 1.023 177.352 176.300 0.047 0.000 1.137 32 D CA 1.812 55.841 54.000 0.048 0.000 0.867 32 D CB 0.716 41.535 40.800 0.031 0.000 1.170 32 D HN 0.720 nan 8.370 nan 0.000 0.474 33 G N 2.256 111.075 108.800 0.030 0.000 2.194 33 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 33 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 33 G C 0.186 175.109 174.900 0.039 0.000 0.987 33 G CA -0.171 44.945 45.100 0.027 0.000 0.635 33 G HN 0.534 nan 8.290 nan 0.000 0.520 34 D N -0.025 120.417 120.400 0.069 0.000 2.400 34 D HA 0.446 5.086 4.640 -0.000 0.000 0.238 34 D C 0.429 176.756 176.300 0.046 0.000 1.157 34 D CA 0.330 54.390 54.000 0.100 0.000 0.889 34 D CB 1.592 42.539 40.800 0.244 0.000 1.199 34 D HN 0.200 nan 8.370 nan 0.000 0.436 35 V N 2.907 122.843 119.914 0.037 0.000 2.407 35 V HA 0.193 4.313 4.120 -0.000 0.000 0.291 35 V C -0.199 175.906 176.094 0.019 0.000 1.018 35 V CA -0.886 61.419 62.300 0.009 0.000 0.842 35 V CB 1.500 33.324 31.823 0.001 0.000 0.996 35 V HN 0.307 nan 8.190 nan 0.000 0.426 36 L N 7.242 128.480 121.223 0.024 0.000 2.326 36 L HA 0.669 5.009 4.340 -0.000 0.000 0.278 36 L C -0.392 176.485 176.870 0.010 0.000 1.092 36 L CA 0.433 55.303 54.840 0.049 0.000 0.810 36 L CB 1.483 43.590 42.059 0.079 0.000 1.153 36 L HN 0.434 nan 8.230 nan 0.000 0.439 37 V N 5.705 125.621 119.914 0.003 0.000 2.487 37 V HA 0.607 4.727 4.120 -0.000 0.000 0.298 37 V C -0.547 175.548 176.094 0.003 0.000 1.028 37 V CA -0.653 61.648 62.300 0.001 0.000 0.860 37 V CB 1.736 33.557 31.823 -0.004 0.000 0.991 37 V HN 0.562 nan 8.190 nan 0.000 0.427 38 V N 3.418 123.337 119.914 0.008 0.000 2.638 38 V HA 0.342 4.462 4.120 -0.000 0.000 0.306 38 V C 0.095 176.193 176.094 0.008 0.000 1.052 38 V CA -0.663 61.642 62.300 0.009 0.000 0.885 38 V CB 2.005 33.836 31.823 0.012 0.000 0.999 38 V HN 1.062 nan 8.190 nan 0.000 0.424 39 C N 3.724 123.026 119.300 0.004 0.000 2.657 39 C HA 0.166 4.626 4.460 -0.000 0.000 0.420 39 C C 2.286 177.276 174.990 -0.000 0.000 1.323 39 C CA 0.663 59.684 59.018 0.004 0.000 1.894 39 C CB 0.665 28.405 27.740 -0.001 0.000 2.681 39 C HN 1.160 nan 8.230 nan 0.000 0.613 40 S N 2.854 118.552 115.700 -0.003 0.000 2.453 40 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 40 S C 1.434 176.013 174.600 -0.035 0.000 1.005 40 S CA 1.668 59.851 58.200 -0.027 0.000 0.949 40 S CB -0.548 62.620 63.200 -0.054 0.000 0.774 40 S HN 0.906 nan 8.310 nan 0.000 0.510 41 T N 2.865 117.406 114.554 -0.020 0.000 2.684 41 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 41 T C 2.043 176.735 174.700 -0.014 0.000 1.036 41 T CA 1.900 63.991 62.100 -0.016 0.000 1.148 41 T CB -0.756 68.109 68.868 -0.006 0.000 0.863 41 T HN 0.608 nan 8.240 nan 0.000 0.436 42 V N 0.288 120.197 119.914 -0.009 0.000 2.548 42 V HA -0.028 4.092 4.120 -0.000 0.000 0.249 42 V C 2.271 178.361 176.094 -0.008 0.000 1.055 42 V CA 1.031 63.329 62.300 -0.004 0.000 1.065 42 V CB -0.872 30.952 31.823 0.001 0.000 0.681 42 V HN 0.336 nan 8.190 nan 0.000 0.462 43 I N 1.486 122.048 120.570 -0.013 0.000 2.179 43 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 43 I C 2.764 178.866 176.117 -0.025 0.000 1.088 43 I CA 2.079 63.368 61.300 -0.018 0.000 1.357 43 I CB -1.458 36.528 38.000 -0.023 0.000 1.051 43 I HN 0.380 nan 8.210 nan 0.000 0.409 44 S N 0.593 116.272 115.700 -0.036 0.000 2.383 44 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 44 S C 1.957 176.546 174.600 -0.019 0.000 1.026 44 S CA 1.091 59.268 58.200 -0.038 0.000 0.981 44 S CB -0.086 63.084 63.200 -0.049 0.000 0.818 44 S HN 0.426 nan 8.310 nan 0.000 0.472 45 K N 1.424 121.816 120.400 -0.012 0.000 2.001 45 K HA 0.052 4.372 4.320 -0.000 0.000 0.208 45 K C 2.497 179.095 176.600 -0.003 0.000 1.048 45 K CA 1.111 57.395 56.287 -0.004 0.000 0.932 45 K CB -0.369 32.131 32.500 -0.001 0.000 0.715 45 K HN 0.309 nan 8.250 nan 0.000 0.437 46 A N 1.725 124.543 122.820 -0.003 0.000 1.940 46 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 46 A C 1.561 179.144 177.584 -0.002 0.000 1.176 46 A CA 1.605 53.641 52.037 -0.001 0.000 0.631 46 A CB -0.384 18.617 19.000 0.001 0.000 0.814 46 A HN 0.337 nan 8.150 nan 0.000 0.446 47 E N -1.035 119.162 120.200 -0.006 0.000 2.494 47 E HA 0.292 4.642 4.350 -0.000 0.000 0.193 47 E C 0.810 177.408 176.600 -0.005 0.000 1.074 47 E CA 0.152 56.548 56.400 -0.006 0.000 0.867 47 E CB -0.281 29.412 29.700 -0.011 0.000 0.924 47 E HN 0.712 nan 8.360 nan 0.000 0.502 48 G N 2.413 111.212 108.800 -0.002 0.000 2.314 48 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.292 48 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.292 48 G C 0.511 175.413 174.900 0.003 0.000 1.059 48 G CA -0.078 45.023 45.100 0.001 0.000 0.982 48 G HN 0.142 nan 8.290 nan 0.000 0.505 49 R N -0.564 119.937 120.500 0.000 0.000 2.449 49 R HA 0.251 4.591 4.340 -0.000 0.000 0.262 49 R C 1.246 177.557 176.300 0.019 0.000 1.006 49 R CA -0.158 55.944 56.100 0.003 0.000 1.104 49 R CB 0.052 30.342 30.300 -0.016 0.000 1.206 49 R HN 0.601 nan 8.270 nan 0.000 0.538 50 I N 1.474 122.058 120.570 0.023 0.000 2.441 50 I HA 0.146 4.316 4.170 -0.000 0.000 0.287 50 I C 0.764 176.912 176.117 0.051 0.000 1.049 50 I CA 0.162 61.484 61.300 0.038 0.000 1.381 50 I CB 0.655 38.673 38.000 0.030 0.000 1.409 50 I HN -0.177 nan 8.210 nan 0.000 0.523 51 R N 4.972 125.524 120.500 0.086 0.000 2.836 51 R HA 0.572 4.912 4.340 -0.000 0.000 0.269 51 R C -1.001 175.379 176.300 0.134 0.000 1.010 51 R CA -1.193 54.967 56.100 0.101 0.000 0.930 51 R CB 2.378 32.768 30.300 0.149 0.000 1.218 51 R HN 0.553 nan 8.270 nan 0.000 0.473 52 R N 1.482 122.043 120.500 0.102 0.000 2.297 52 R HA 0.245 4.585 4.340 -0.000 0.000 0.308 52 R C 1.523 177.958 176.300 0.226 0.000 1.029 52 R CA -0.413 55.758 56.100 0.119 0.000 0.929 52 R CB 0.856 31.188 30.300 0.054 0.000 1.046 52 R HN 0.507 nan 8.270 nan 0.000 0.461 53 L N 1.679 123.058 121.223 0.260 0.000 2.040 53 L HA -0.356 3.984 4.340 -0.000 0.000 0.228 53 L C 2.272 179.335 176.870 0.321 0.000 1.092 53 L CA 1.774 56.812 54.840 0.329 0.000 0.805 53 L CB -0.337 41.843 42.059 0.202 0.000 0.905 53 L HN 0.790 nan 8.230 nan 0.000 0.443 54 E N 0.041 120.336 120.200 0.158 0.000 2.393 54 E HA -0.247 4.103 4.350 -0.000 0.000 0.201 54 E C 1.666 178.281 176.600 0.025 0.000 1.025 54 E CA 0.902 57.357 56.400 0.092 0.000 0.856 54 E CB 0.044 29.775 29.700 0.051 0.000 0.771 54 E HN 0.547 nan 8.360 nan 0.000 0.526 55 E N -0.824 119.339 120.200 -0.062 0.000 2.418 55 E HA -0.069 4.281 4.350 -0.000 0.000 0.197 55 E C -0.430 175.861 176.600 -0.516 0.000 1.026 55 E CA 0.236 56.436 56.400 -0.333 0.000 0.862 55 E CB 0.120 29.509 29.700 -0.517 0.000 0.799 55 E HN 0.091 nan 8.360 nan 0.000 0.518 56 F N 0.720 120.673 119.950 0.005 0.000 2.444 56 F HA 0.234 4.762 4.527 0.001 0.000 0.342 56 F C 0.429 176.232 175.800 0.005 0.000 1.121 56 F CA -0.971 57.029 58.000 -0.001 0.000 0.997 56 F CB 0.936 39.931 39.000 -0.008 0.000 1.130 56 F HN -0.210 nan 8.300 nan 0.000 0.454 57 N N 4.419 123.200 118.700 0.136 0.000 2.419 57 N HA 0.301 5.041 4.740 -0.000 0.000 0.264 57 N C -2.777 172.795 175.510 0.103 0.000 1.031 57 N CA -1.591 51.515 53.050 0.094 0.000 0.951 57 N CB 1.264 39.780 38.487 0.048 0.000 1.101 57 N HN 0.179 nan 8.380 nan 0.000 0.488 58 P HA 0.067 nan 4.420 nan 0.000 0.276 58 P C -0.218 177.109 177.300 0.046 0.000 1.264 58 P CA -0.320 62.820 63.100 0.067 0.000 0.769 58 P CB 0.723 32.459 31.700 0.061 0.000 0.840 59 S N 2.608 118.331 115.700 0.039 0.000 2.612 59 S HA 0.044 4.513 4.470 -0.000 0.000 0.253 59 S C 1.279 175.892 174.600 0.021 0.000 1.346 59 S CA -0.390 57.826 58.200 0.026 0.000 0.976 59 S CB 0.492 63.705 63.200 0.021 0.000 0.949 59 S HN 0.427 nan 8.310 nan 0.000 0.584 60 E N 0.840 121.050 120.200 0.015 0.000 2.077 60 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 60 E C 2.183 178.789 176.600 0.011 0.000 0.989 60 E CA 1.053 57.460 56.400 0.012 0.000 0.800 60 E CB -0.392 29.313 29.700 0.008 0.000 0.746 60 E HN 0.749 nan 8.360 nan 0.000 0.452 61 R N 1.142 121.647 120.500 0.008 0.000 2.080 61 R HA -0.146 4.194 4.340 -0.000 0.000 0.236 61 R C 2.402 178.708 176.300 0.010 0.000 1.137 61 R CA 1.636 57.739 56.100 0.006 0.000 0.943 61 R CB -0.315 29.986 30.300 0.001 0.000 0.846 61 R HN 0.165 nan 8.270 nan 0.000 0.431 62 A N 1.114 123.941 122.820 0.011 0.000 1.917 62 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 62 A C 2.035 179.635 177.584 0.028 0.000 1.182 62 A CA 1.856 53.902 52.037 0.016 0.000 0.633 62 A CB -0.421 18.587 19.000 0.013 0.000 0.819 62 A HN 0.395 nan 8.150 nan 0.000 0.448 63 K N -0.594 119.822 120.400 0.027 0.000 2.057 63 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 63 K C 2.018 178.635 176.600 0.027 0.000 1.050 63 K CA 1.419 57.724 56.287 0.030 0.000 0.935 63 K CB -0.178 32.337 32.500 0.025 0.000 0.715 63 K HN 0.623 nan 8.250 nan 0.000 0.439 64 E N 0.778 120.990 120.200 0.020 0.000 2.051 64 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 64 E C 2.076 178.692 176.600 0.027 0.000 0.991 64 E CA 1.137 57.547 56.400 0.016 0.000 0.799 64 E CB -0.123 29.580 29.700 0.006 0.000 0.748 64 E HN 0.281 nan 8.360 nan 0.000 0.449 65 I N 1.061 121.651 120.570 0.034 0.000 2.202 65 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 65 I C 2.613 178.773 176.117 0.072 0.000 1.091 65 I CA 0.861 62.192 61.300 0.052 0.000 1.368 65 I CB -0.345 37.681 38.000 0.043 0.000 1.058 65 I HN 0.061 nan 8.210 nan 0.000 0.410 66 A N 0.920 123.779 122.820 0.065 0.000 1.908 66 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 66 A C 2.538 180.163 177.584 0.069 0.000 1.181 66 A CA 2.011 54.094 52.037 0.075 0.000 0.627 66 A CB -0.906 18.136 19.000 0.070 0.000 0.818 66 A HN 0.449 nan 8.150 nan 0.000 0.445 67 A N -0.488 122.366 122.820 0.056 0.000 1.978 67 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 67 A C 2.227 179.851 177.584 0.067 0.000 1.170 67 A CA 1.589 53.656 52.037 0.049 0.000 0.636 67 A CB -0.399 18.619 19.000 0.031 0.000 0.810 67 A HN 0.580 nan 8.150 nan 0.000 0.448 68 R N -0.794 119.763 120.500 0.094 0.000 2.210 68 R HA 0.169 4.509 4.340 -0.000 0.000 0.203 68 R C 1.380 177.840 176.300 0.265 0.000 1.010 68 R CA 1.215 57.412 56.100 0.161 0.000 1.008 68 R CB -0.130 30.265 30.300 0.160 0.000 0.923 68 R HN 0.795 nan 8.270 nan 0.000 0.469 69 I N -4.142 116.529 120.570 0.169 0.000 4.009 69 I HA 0.448 4.618 4.170 -0.000 0.000 0.331 69 I C 0.458 176.614 176.117 0.065 0.000 1.462 69 I CA -0.188 61.180 61.300 0.113 0.000 1.117 69 I CB 1.045 39.098 38.000 0.088 0.000 1.091 69 I HN 0.039 nan 8.210 nan 0.000 0.410 70 G N 2.167 111.006 108.800 0.065 0.000 2.338 70 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.296 70 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.296 70 G C -0.189 174.717 174.900 0.010 0.000 1.040 70 G CA 0.431 45.552 45.100 0.034 0.000 1.004 70 G HN 0.598 nan 8.290 nan 0.000 0.509 71 K N -0.030 120.385 120.400 0.026 0.000 2.443 71 K HA 0.633 4.953 4.320 -0.000 0.000 0.251 71 K C -2.370 174.257 176.600 0.044 0.000 0.972 71 K CA -2.156 54.133 56.287 0.004 0.000 0.833 71 K CB 2.549 35.060 32.500 0.018 0.000 1.317 71 K HN 0.024 nan 8.250 nan 0.000 0.441 72 P HA 0.044 nan 4.420 nan 0.000 0.271 72 P C -0.223 177.149 177.300 0.120 0.000 1.216 72 P CA -0.029 63.116 63.100 0.075 0.000 0.776 72 P CB 1.274 33.017 31.700 0.071 0.000 0.881 73 A N 3.251 126.124 122.820 0.088 0.000 1.978 73 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 73 A C 1.976 179.604 177.584 0.074 0.000 1.170 73 A CA 1.681 53.764 52.037 0.077 0.000 0.636 73 A CB -0.998 18.038 19.000 0.060 0.000 0.810 73 A HN 0.642 nan 8.150 nan 0.000 0.448 74 E N -1.807 118.450 120.200 0.096 0.000 2.152 74 E HA -0.070 4.279 4.350 -0.000 0.000 0.192 74 E C 1.601 178.181 176.600 -0.034 0.000 0.983 74 E CA 0.855 57.310 56.400 0.091 0.000 0.818 74 E CB -0.184 29.611 29.700 0.158 0.000 0.758 74 E HN 0.719 nan 8.360 nan 0.000 0.467 75 F N 0.607 120.501 119.950 -0.094 0.000 2.146 75 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 75 F C 1.960 177.661 175.800 -0.166 0.000 1.096 75 F CA 0.971 58.883 58.000 -0.145 0.000 1.275 75 F CB -0.144 38.812 39.000 -0.072 0.000 1.008 75 F HN -0.190 nan 8.300 nan 0.000 0.480 76 V N 0.205 120.101 119.914 -0.031 0.000 2.307 76 V HA -0.306 3.814 4.120 -0.000 0.000 0.245 76 V C 2.346 178.325 176.094 -0.191 0.000 1.045 76 V CA 2.034 64.286 62.300 -0.081 0.000 1.024 76 V CB -0.841 31.005 31.823 0.038 0.000 0.651 76 V HN 0.341 nan 8.190 nan 0.000 0.449 77 Q N 0.745 120.452 119.800 -0.155 0.000 2.112 77 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 77 Q C 2.099 177.912 176.000 -0.312 0.000 0.987 77 Q CA 2.469 58.187 55.803 -0.141 0.000 0.858 77 Q CB -0.646 28.086 28.738 -0.009 0.000 0.905 77 Q HN 0.613 nan 8.270 nan 0.000 0.420 78 A N -0.809 121.578 122.820 -0.722 0.000 1.877 78 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 78 A C 2.290 179.557 177.584 -0.527 0.000 1.186 78 A CA 1.583 53.005 52.037 -1.026 0.000 0.620 78 A CB -0.894 17.214 19.000 -1.486 0.000 0.822 78 A HN 0.269 nan 8.150 nan 0.000 0.443 79 V N 0.484 120.073 119.914 -0.541 0.000 2.252 79 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 79 V C 2.593 178.580 176.094 -0.178 0.000 1.056 79 V CA 2.191 64.286 62.300 -0.342 0.000 1.022 79 V CB -0.950 30.677 31.823 -0.326 0.000 0.641 79 V HN 0.595 nan 8.190 nan 0.000 0.445 80 L N -0.397 120.738 121.223 -0.146 0.000 2.079 80 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 80 L C 2.513 179.352 176.870 -0.051 0.000 1.081 80 L CA 1.792 56.586 54.840 -0.076 0.000 0.752 80 L CB -0.738 41.291 42.059 -0.051 0.000 0.896 80 L HN 0.412 nan 8.230 nan 0.000 0.433 81 E N -0.237 119.933 120.200 -0.051 0.000 2.208 81 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 81 E C 1.506 178.110 176.600 0.008 0.000 0.988 81 E CA 0.564 56.969 56.400 0.008 0.000 0.828 81 E CB 0.121 29.871 29.700 0.084 0.000 0.763 81 E HN 0.248 nan 8.360 nan 0.000 0.478 82 E N 0.401 120.587 120.200 -0.023 0.000 2.445 82 E HA 0.061 4.410 4.350 -0.000 0.000 0.189 82 E C -0.860 175.743 176.600 0.005 0.000 1.069 82 E CA -0.061 56.343 56.400 0.008 0.000 0.871 82 E CB 0.365 30.064 29.700 -0.002 0.000 0.991 82 E HN -0.045 nan 8.360 nan 0.000 0.481 83 S N -0.908 114.778 115.700 -0.023 0.000 2.568 83 S HA 0.324 4.794 4.470 -0.000 0.000 0.293 83 S C 0.524 175.097 174.600 -0.044 0.000 1.089 83 S CA -0.831 57.343 58.200 -0.044 0.000 0.945 83 S CB 1.893 65.060 63.200 -0.055 0.000 1.077 83 S HN 0.136 nan 8.310 nan 0.000 0.485 84 E N 0.550 120.711 120.200 -0.064 0.000 2.251 84 E HA 0.176 4.525 4.350 -0.000 0.000 0.194 84 E C -0.004 176.563 176.600 -0.055 0.000 0.964 84 E CA 0.372 56.736 56.400 -0.059 0.000 0.868 84 E CB 0.418 30.070 29.700 -0.081 0.000 0.828 84 E HN 0.677 nan 8.360 nan 0.000 0.481 85 E N -0.386 119.775 120.200 -0.065 0.000 2.381 85 E HA 0.222 4.572 4.350 -0.000 0.000 0.286 85 E C -1.793 174.772 176.600 -0.058 0.000 0.960 85 E CA -0.531 55.834 56.400 -0.058 0.000 0.793 85 E CB 2.014 31.675 29.700 -0.066 0.000 1.225 85 E HN -0.113 nan 8.360 nan 0.000 0.420 86 V N 5.891 125.778 119.914 -0.045 0.000 2.407 86 V HA 0.226 4.346 4.120 -0.000 0.000 0.278 86 V C 0.920 176.988 176.094 -0.044 0.000 1.037 86 V CA -0.142 62.133 62.300 -0.042 0.000 0.900 86 V CB 1.215 33.019 31.823 -0.032 0.000 0.983 86 V HN 0.726 nan 8.190 nan 0.000 0.459 87 L N 4.479 125.673 121.223 -0.048 0.000 2.425 87 L HA 0.431 4.770 4.340 -0.000 0.000 0.215 87 L C 0.091 176.925 176.870 -0.059 0.000 1.065 87 L CA 0.612 55.422 54.840 -0.049 0.000 0.842 87 L CB 0.296 42.325 42.059 -0.050 0.000 1.033 87 L HN 0.418 nan 8.230 nan 0.000 0.474 88 L N 0.286 121.464 121.223 -0.076 0.000 2.526 88 L HA 0.266 4.606 4.340 -0.000 0.000 0.263 88 L C -0.971 175.825 176.870 -0.123 0.000 0.943 88 L CA -0.176 54.584 54.840 -0.133 0.000 0.859 88 L CB 1.807 43.715 42.059 -0.252 0.000 1.313 88 L HN 0.067 nan 8.230 nan 0.000 0.406 89 D N 2.365 122.716 120.400 -0.083 0.000 2.469 89 D HA 0.160 4.800 4.640 -0.000 0.000 0.213 89 D C -0.361 175.956 176.300 0.028 0.000 1.135 89 D CA 0.228 54.211 54.000 -0.028 0.000 0.834 89 D CB 0.305 41.112 40.800 0.011 0.000 1.009 89 D HN 0.122 nan 8.370 nan 0.000 0.507 90 F N 1.148 120.972 119.950 -0.210 0.000 2.574 90 F HA 0.460 4.987 4.527 -0.000 0.000 0.313 90 F C -2.247 173.359 175.800 -0.324 0.000 1.130 90 F CA -1.987 55.894 58.000 -0.200 0.000 0.936 90 F CB 2.419 41.353 39.000 -0.111 0.000 1.219 90 F HN -0.318 nan 8.300 nan 0.000 0.445 91 P HA 0.150 nan 4.420 nan 0.000 0.261 91 P C -0.882 176.157 177.300 -0.436 0.000 1.268 91 P CA 0.448 62.758 63.100 -1.318 0.000 0.833 91 P CB -0.025 30.948 31.700 -1.212 0.000 1.231 92 F N -1.622 118.186 119.950 -0.237 0.000 2.640 92 F HA 0.647 5.174 4.527 -0.000 0.000 0.324 92 F C -0.791 174.977 175.800 -0.053 0.000 1.077 92 F CA -2.215 55.717 58.000 -0.113 0.000 0.965 92 F CB 0.330 39.275 39.000 -0.091 0.000 1.351 92 F HN -0.392 nan 8.300 nan 0.000 0.487 93 L N 3.035 124.390 121.223 0.219 0.000 2.264 93 L HA 0.575 4.915 4.340 -0.000 0.000 0.287 93 L C -1.254 175.720 176.870 0.173 0.000 1.039 93 L CA -0.668 54.240 54.840 0.113 0.000 0.829 93 L CB 0.506 42.632 42.059 0.111 0.000 1.211 93 L HN 0.706 nan 8.230 nan 0.000 0.427 94 L N 7.042 128.328 121.223 0.105 0.000 2.307 94 L HA 0.828 5.168 4.340 -0.000 0.000 0.284 94 L C -0.731 176.148 176.870 0.016 0.000 1.023 94 L CA -0.364 54.550 54.840 0.122 0.000 0.810 94 L CB 1.731 43.896 42.059 0.178 0.000 1.231 94 L HN 0.463 nan 8.230 nan 0.000 0.423 95 V N 1.757 121.663 119.914 -0.014 0.000 3.078 95 V HA 0.605 4.725 4.120 -0.000 0.000 0.311 95 V C -0.766 175.259 176.094 -0.115 0.000 1.138 95 V CA -1.141 61.124 62.300 -0.059 0.000 1.007 95 V CB 1.755 33.547 31.823 -0.053 0.000 1.045 95 V HN 0.815 nan 8.190 nan 0.000 0.432 96 K N 2.699 123.015 120.400 -0.139 0.000 2.273 96 K HA 0.731 5.051 4.320 -0.000 0.000 0.287 96 K C 0.278 176.742 176.600 -0.228 0.000 1.089 96 K CA 0.169 56.326 56.287 -0.216 0.000 0.909 96 K CB 0.634 33.011 32.500 -0.206 0.000 1.123 96 K HN 1.282 nan 8.250 nan 0.000 0.473 97 A N 4.209 126.835 122.820 -0.323 0.000 2.406 97 A HA 0.085 4.405 4.320 -0.000 0.000 0.243 97 A C 0.705 178.122 177.584 -0.278 0.000 1.082 97 A CA -0.111 51.751 52.037 -0.291 0.000 0.786 97 A CB 0.398 19.117 19.000 -0.468 0.000 1.029 97 A HN 0.963 nan 8.150 nan 0.000 0.495 98 K N 0.086 120.430 120.400 -0.094 0.000 2.148 98 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 98 K C 1.269 177.864 176.600 -0.009 0.000 1.050 98 K CA 2.047 58.314 56.287 -0.033 0.000 0.942 98 K CB -0.350 32.174 32.500 0.040 0.000 0.724 98 K HN 0.810 nan 8.250 nan 0.000 0.446 99 F N -2.015 117.922 119.950 -0.022 0.000 2.502 99 F HA 0.188 4.716 4.527 0.001 0.000 0.298 99 F C 1.197 177.019 175.800 0.037 0.000 1.111 99 F CA 0.755 58.763 58.000 0.012 0.000 1.445 99 F CB -0.025 38.988 39.000 0.022 0.000 1.081 99 F HN 0.058 nan 8.300 nan 0.000 0.558 100 G N 0.000 108.428 108.800 -0.620 0.000 2.905 100 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.196 100 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.196 100 G C -0.249 173.904 174.900 -1.245 0.000 1.044 100 G CA -0.217 44.510 45.100 -0.621 0.000 0.778 100 G HN 0.469 nan 8.290 nan 0.000 0.474 101 N N 0.839 118.786 118.700 -1.254 0.000 2.479 101 N HA 0.426 5.166 4.740 -0.000 0.000 0.257 101 N C 0.242 175.346 175.510 -0.677 0.000 1.232 101 N CA 0.157 52.666 53.050 -0.902 0.000 0.920 101 N CB 1.307 39.544 38.487 -0.416 0.000 1.105 101 N HN 0.224 nan 8.380 nan 0.000 0.444 102 V N 3.190 122.807 119.914 -0.496 0.000 2.432 102 V HA 0.375 4.494 4.120 -0.000 0.000 0.271 102 V C 0.164 176.122 176.094 -0.226 0.000 1.046 102 V CA -0.293 61.821 62.300 -0.309 0.000 0.945 102 V CB -0.544 31.132 31.823 -0.244 0.000 0.992 102 V HN 0.930 nan 8.190 nan 0.000 0.471 103 C N 2.928 122.142 119.300 -0.144 0.000 3.292 103 C HA 0.666 5.126 4.460 -0.000 0.000 0.338 103 C C -0.560 174.432 174.990 0.002 0.000 1.323 103 C CA -1.053 57.923 59.018 -0.070 0.000 1.232 103 C CB 0.708 28.431 27.740 -0.027 0.000 1.517 103 C HN 0.501 nan 8.230 nan 0.000 0.470 104 V N 3.205 123.132 119.914 0.022 0.000 2.655 104 V HA 0.207 4.327 4.120 -0.000 0.000 0.300 104 V C 0.683 176.832 176.094 0.092 0.000 1.044 104 V CA 0.943 63.286 62.300 0.071 0.000 1.095 104 V CB 0.189 32.011 31.823 -0.002 0.000 0.952 104 V HN 1.044 nan 8.190 nan 0.000 0.485 105 N N 2.942 121.711 118.700 0.116 0.000 2.693 105 N HA -0.283 4.457 4.740 -0.000 0.000 0.249 105 N C 0.884 176.416 175.510 0.037 0.000 1.119 105 N CA 1.258 54.372 53.050 0.107 0.000 0.717 105 N CB -1.328 37.322 38.487 0.271 0.000 1.071 105 N HN 1.498 nan 8.380 nan 0.000 0.555 106 A N -1.706 121.139 122.820 0.042 0.000 2.774 106 A HA -0.043 4.277 4.320 -0.000 0.000 0.290 106 A C 1.796 179.511 177.584 0.219 0.000 1.484 106 A CA 2.116 54.205 52.037 0.087 0.000 0.863 106 A CB -1.793 17.231 19.000 0.040 0.000 0.989 106 A HN 2.049 nan 8.150 nan 0.000 0.554 107 G N -2.473 106.433 108.800 0.176 0.000 2.162 107 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 107 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 107 G C 0.186 175.128 174.900 0.070 0.000 0.976 107 G CA 0.358 45.559 45.100 0.167 0.000 0.655 107 G HN 1.379 nan 8.290 nan 0.000 0.533 108 I N 0.898 121.502 120.570 0.056 0.000 2.588 108 I HA 0.321 4.491 4.170 -0.000 0.000 0.283 108 I C 0.251 176.445 176.117 0.129 0.000 1.119 108 I CA 0.011 61.328 61.300 0.027 0.000 1.419 108 I CB 0.964 38.896 38.000 -0.113 0.000 1.394 108 I HN 0.189 nan 8.210 nan 0.000 0.562 109 D N 4.275 124.739 120.400 0.106 0.000 2.505 109 D HA 0.557 5.197 4.640 -0.000 0.000 0.249 109 D C 0.074 176.449 176.300 0.125 0.000 1.082 109 D CA -0.449 53.616 54.000 0.108 0.000 0.839 109 D CB 1.996 42.825 40.800 0.050 0.000 1.317 109 D HN 0.534 nan 8.370 nan 0.000 0.497 110 A N 2.077 124.962 122.820 0.108 0.000 2.167 110 A HA 0.102 4.422 4.320 -0.000 0.000 0.208 110 A C 1.577 179.175 177.584 0.024 0.000 1.198 110 A CA 0.627 52.708 52.037 0.074 0.000 0.863 110 A CB -0.073 18.942 19.000 0.025 0.000 0.904 110 A HN 0.511 nan 8.150 nan 0.000 0.484 111 S N -0.179 115.527 115.700 0.009 0.000 2.558 111 S HA 0.051 4.521 4.470 -0.000 0.000 0.217 111 S C 0.826 175.428 174.600 0.003 0.000 0.975 111 S CA 0.319 58.517 58.200 -0.004 0.000 0.912 111 S CB -0.262 62.928 63.200 -0.017 0.000 0.776 111 S HN 0.468 nan 8.310 nan 0.000 0.526 112 N N 1.023 119.729 118.700 0.011 0.000 2.235 112 N HA 0.287 5.027 4.740 -0.000 0.000 0.209 112 N C -0.586 174.931 175.510 0.013 0.000 1.122 112 N CA 0.166 53.221 53.050 0.009 0.000 0.845 112 N CB 1.465 39.956 38.487 0.008 0.000 1.004 112 N HN 0.318 nan 8.380 nan 0.000 0.499 113 V N 0.546 120.471 119.914 0.018 0.000 3.049 113 V HA 0.243 4.363 4.120 -0.000 0.000 0.309 113 V C -0.865 175.243 176.094 0.023 0.000 1.148 113 V CA -0.708 61.606 62.300 0.023 0.000 0.990 113 V CB 2.545 34.387 31.823 0.032 0.000 1.039 113 V HN -0.137 nan 8.190 nan 0.000 0.430 114 E N 2.030 122.244 120.200 0.022 0.000 2.447 114 E HA 0.046 4.396 4.350 -0.000 0.000 0.259 114 E C 0.963 177.579 176.600 0.026 0.000 1.196 114 E CA 0.489 56.901 56.400 0.020 0.000 0.995 114 E CB 0.413 30.123 29.700 0.018 0.000 0.974 114 E HN 0.816 nan 8.360 nan 0.000 0.465 115 E N 0.735 120.948 120.200 0.021 0.000 2.068 115 E HA -0.186 4.164 4.350 -0.000 0.000 0.207 115 E C 1.410 178.030 176.600 0.034 0.000 1.032 115 E CA 2.113 58.526 56.400 0.022 0.000 0.839 115 E CB -0.496 29.214 29.700 0.017 0.000 0.758 115 E HN 0.582 nan 8.360 nan 0.000 0.457 116 G N -0.766 108.060 108.800 0.042 0.000 3.448 116 G HA2 0.230 4.190 3.960 -0.000 0.000 0.261 116 G HA3 0.230 4.190 3.960 -0.000 0.000 0.261 116 G C -0.239 174.713 174.900 0.086 0.000 1.173 116 G CA 0.093 45.229 45.100 0.061 0.000 0.835 116 G HN 0.117 nan 8.290 nan 0.000 0.534 117 S N -0.688 115.060 115.700 0.080 0.000 2.648 117 S HA 0.777 5.247 4.470 -0.000 0.000 0.305 117 S C -0.600 174.068 174.600 0.113 0.000 1.094 117 S CA -0.509 57.748 58.200 0.096 0.000 0.983 117 S CB 1.859 65.100 63.200 0.068 0.000 1.101 117 S HN 0.142 nan 8.310 nan 0.000 0.514 118 L N 1.530 122.829 121.223 0.127 0.000 2.354 118 L HA 0.614 4.954 4.340 -0.000 0.000 0.264 118 L C -1.387 175.534 176.870 0.085 0.000 1.008 118 L CA -0.990 53.924 54.840 0.124 0.000 0.819 118 L CB 1.491 43.623 42.059 0.122 0.000 1.339 118 L HN 0.377 nan 8.230 nan 0.000 0.420 119 L N 2.966 124.227 121.223 0.064 0.000 2.280 119 L HA 0.487 4.827 4.340 -0.000 0.000 0.287 119 L C -0.353 176.523 176.870 0.010 0.000 1.023 119 L CA 0.014 54.873 54.840 0.032 0.000 0.819 119 L CB 0.949 43.020 42.059 0.020 0.000 1.212 119 L HN 0.386 nan 8.230 nan 0.000 0.420 120 L N 6.335 127.557 121.223 -0.001 0.000 2.466 120 L HA 0.464 4.804 4.340 -0.000 0.000 0.257 120 L C -1.826 174.983 176.870 -0.101 0.000 1.189 120 L CA -1.893 52.925 54.840 -0.036 0.000 0.813 120 L CB 0.269 42.323 42.059 -0.008 0.000 1.118 120 L HN 0.485 nan 8.230 nan 0.000 0.471 121 P HA 0.174 nan 4.420 nan 0.000 0.272 121 P C -2.645 174.481 177.300 -0.290 0.000 1.240 121 P CA -1.509 61.352 63.100 -0.398 0.000 0.791 121 P CB -0.372 30.766 31.700 -0.936 0.000 0.978 122 P HA 0.136 nan 4.420 nan 0.000 0.268 122 P C 1.281 178.526 177.300 -0.093 0.000 1.205 122 P CA 0.091 63.106 63.100 -0.142 0.000 0.771 122 P CB 0.283 31.915 31.700 -0.115 0.000 0.858 123 L N 1.047 122.257 121.223 -0.022 0.000 2.012 123 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 123 L C 0.946 177.857 176.870 0.069 0.000 1.073 123 L CA 1.781 56.639 54.840 0.030 0.000 0.748 123 L CB -0.192 41.883 42.059 0.026 0.000 0.891 123 L HN 0.446 nan 8.230 nan 0.000 0.431 124 D N -2.080 118.351 120.400 0.052 0.000 2.364 124 D HA 0.176 4.816 4.640 -0.000 0.000 0.251 124 D C -1.995 174.340 176.300 0.059 0.000 1.282 124 D CA -1.788 52.255 54.000 0.073 0.000 0.927 124 D CB 1.167 41.999 40.800 0.054 0.000 1.267 124 D HN -0.159 nan 8.370 nan 0.000 0.531 125 P HA -0.037 nan 4.420 nan 0.000 0.218 125 P C 0.904 178.235 177.300 0.051 0.000 1.149 125 P CA 0.574 63.708 63.100 0.057 0.000 0.817 125 P CB 0.567 32.321 31.700 0.090 0.000 0.785 126 D N -0.259 120.178 120.400 0.062 0.000 2.106 126 D HA -0.145 4.495 4.640 -0.000 0.000 0.191 126 D C 2.324 178.637 176.300 0.021 0.000 0.997 126 D CA 1.905 55.927 54.000 0.036 0.000 0.834 126 D CB -1.199 39.622 40.800 0.035 0.000 0.956 126 D HN 0.113 nan 8.370 nan 0.000 0.448 127 G N 0.090 108.905 108.800 0.024 0.000 2.476 127 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 127 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 127 G C 1.879 176.783 174.900 0.007 0.000 1.164 127 G CA 1.454 46.562 45.100 0.014 0.000 0.768 127 G HN 0.270 nan 8.290 nan 0.000 0.560 128 S N 1.187 116.893 115.700 0.009 0.000 2.359 128 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 128 S C 2.814 177.412 174.600 -0.003 0.000 1.035 128 S CA 1.356 59.557 58.200 0.001 0.000 1.018 128 S CB -0.549 62.650 63.200 -0.001 0.000 0.876 128 S HN 0.636 nan 8.310 nan 0.000 0.448 129 A N 1.227 124.047 122.820 -0.000 0.000 1.940 129 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 129 A C 2.078 179.651 177.584 -0.018 0.000 1.176 129 A CA 1.836 53.867 52.037 -0.008 0.000 0.631 129 A CB -0.539 18.459 19.000 -0.003 0.000 0.814 129 A HN 0.632 nan 8.150 nan 0.000 0.446 130 E N -0.233 119.959 120.200 -0.013 0.000 2.051 130 E HA -0.164 4.186 4.350 -0.000 0.000 0.189 130 E C 1.954 178.541 176.600 -0.021 0.000 0.979 130 E CA 1.108 57.497 56.400 -0.017 0.000 0.803 130 E CB -0.114 29.581 29.700 -0.009 0.000 0.761 130 E HN 0.591 nan 8.360 nan 0.000 0.451 131 K N 0.348 120.739 120.400 -0.015 0.000 2.063 131 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 131 K C 2.207 178.794 176.600 -0.022 0.000 1.048 131 K CA 1.242 57.520 56.287 -0.015 0.000 0.928 131 K CB -0.178 32.317 32.500 -0.008 0.000 0.713 131 K HN 0.112 nan 8.250 nan 0.000 0.442 132 L N 1.224 122.432 121.223 -0.025 0.000 2.005 132 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 132 L C 2.347 179.178 176.870 -0.065 0.000 1.072 132 L CA 1.584 56.403 54.840 -0.035 0.000 0.744 132 L CB -0.402 41.641 42.059 -0.026 0.000 0.895 132 L HN 0.030 nan 8.230 nan 0.000 0.433 133 R N -0.835 119.623 120.500 -0.071 0.000 2.139 133 R HA -0.262 4.078 4.340 -0.000 0.000 0.243 133 R C 2.398 178.644 176.300 -0.090 0.000 1.145 133 R CA 1.820 57.862 56.100 -0.097 0.000 0.976 133 R CB -0.201 30.054 30.300 -0.075 0.000 0.866 133 R HN 0.299 nan 8.270 nan 0.000 0.449 134 R N 0.263 120.728 120.500 -0.059 0.000 2.062 134 R HA 0.060 4.400 4.340 -0.000 0.000 0.226 134 R C 2.053 178.328 176.300 -0.042 0.000 1.125 134 R CA 1.243 57.316 56.100 -0.044 0.000 0.966 134 R CB -0.236 30.047 30.300 -0.029 0.000 0.861 134 R HN 0.096 nan 8.270 nan 0.000 0.433 135 R N 0.543 121.021 120.500 -0.037 0.000 2.105 135 R HA -0.070 4.270 4.340 -0.000 0.000 0.239 135 R C 2.273 178.553 176.300 -0.034 0.000 1.135 135 R CA 1.633 57.718 56.100 -0.025 0.000 0.967 135 R CB -0.678 29.613 30.300 -0.014 0.000 0.861 135 R HN 0.377 nan 8.270 nan 0.000 0.442 136 I N 0.662 121.187 120.570 -0.075 0.000 2.315 136 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 136 I C 2.315 178.378 176.117 -0.091 0.000 1.117 136 I CA 0.564 61.795 61.300 -0.115 0.000 1.404 136 I CB -0.222 37.600 38.000 -0.297 0.000 1.071 136 I HN 0.061 nan 8.210 nan 0.000 0.419 137 L N 1.038 122.209 121.223 -0.085 0.000 2.027 137 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 137 L C 2.274 179.129 176.870 -0.024 0.000 1.074 137 L CA 1.904 56.710 54.840 -0.056 0.000 0.745 137 L CB -0.710 41.318 42.059 -0.052 0.000 0.898 137 L HN 0.178 nan 8.230 nan 0.000 0.433 138 E N -0.378 119.811 120.200 -0.019 0.000 2.058 138 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 138 E C 2.221 178.826 176.600 0.007 0.000 0.997 138 E CA 1.868 58.265 56.400 -0.005 0.000 0.801 138 E CB -0.327 29.371 29.700 -0.004 0.000 0.746 138 E HN 0.530 nan 8.360 nan 0.000 0.450 139 L N 0.060 121.291 121.223 0.012 0.000 2.109 139 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 139 L C 2.590 179.487 176.870 0.046 0.000 1.086 139 L CA 1.537 56.396 54.840 0.032 0.000 0.760 139 L CB -0.316 41.771 42.059 0.047 0.000 0.910 139 L HN 0.306 nan 8.230 nan 0.000 0.437 140 T N -5.490 109.093 114.554 0.048 0.000 2.958 140 T HA 0.282 4.632 4.350 -0.000 0.000 0.256 140 T C 1.441 176.172 174.700 0.050 0.000 0.983 140 T CA 0.525 62.669 62.100 0.074 0.000 0.924 140 T CB 1.007 69.960 68.868 0.143 0.000 1.136 140 T HN 0.358 nan 8.240 nan 0.000 0.506 141 G N 1.893 110.708 108.800 0.025 0.000 2.184 141 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.264 141 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.264 141 G C -0.071 174.836 174.900 0.012 0.000 0.975 141 G CA 0.247 45.357 45.100 0.017 0.000 0.642 141 G HN 0.636 nan 8.290 nan 0.000 0.536 142 K N 0.498 120.904 120.400 0.009 0.000 2.156 142 K HA 0.524 4.844 4.320 -0.000 0.000 0.271 142 K C 0.557 177.123 176.600 -0.056 0.000 0.995 142 K CA -0.700 55.587 56.287 0.001 0.000 0.890 142 K CB 1.001 33.534 32.500 0.056 0.000 1.073 142 K HN 0.362 nan 8.250 nan 0.000 0.454 143 R N 1.318 121.794 120.500 -0.040 0.000 2.204 143 R HA 0.276 4.616 4.340 -0.000 0.000 0.341 143 R C -0.085 176.171 176.300 -0.073 0.000 1.035 143 R CA -0.609 55.456 56.100 -0.059 0.000 0.887 143 R CB 0.561 30.842 30.300 -0.032 0.000 1.114 143 R HN 0.394 nan 8.270 nan 0.000 0.473 144 V N -0.484 119.349 119.914 -0.135 0.000 2.604 144 V HA 0.758 4.878 4.120 -0.000 0.000 0.305 144 V C 0.437 176.461 176.094 -0.116 0.000 1.043 144 V CA -1.013 61.200 62.300 -0.145 0.000 0.888 144 V CB 1.849 33.477 31.823 -0.325 0.000 0.995 144 V HN 0.709 nan 8.190 nan 0.000 0.429 145 G N 2.265 111.024 108.800 -0.068 0.000 2.483 145 G HA2 0.525 4.485 3.960 -0.000 0.000 0.248 145 G HA3 0.525 4.485 3.960 -0.000 0.000 0.248 145 G C -0.698 174.167 174.900 -0.059 0.000 1.248 145 G CA -0.408 44.660 45.100 -0.053 0.000 0.838 145 G HN 1.090 nan 8.290 nan 0.000 0.566 146 V N 2.855 122.739 119.914 -0.049 0.000 2.487 146 V HA 0.438 4.558 4.120 -0.000 0.000 0.298 146 V C -0.134 175.950 176.094 -0.017 0.000 1.028 146 V CA -0.509 61.768 62.300 -0.038 0.000 0.860 146 V CB 1.576 33.370 31.823 -0.048 0.000 0.991 146 V HN 0.609 nan 8.190 nan 0.000 0.427 147 I N 5.552 126.118 120.570 -0.005 0.000 2.436 147 I HA 0.496 4.666 4.170 -0.000 0.000 0.289 147 I C -0.604 175.522 176.117 0.016 0.000 1.010 147 I CA -0.461 60.844 61.300 0.007 0.000 1.098 147 I CB 2.062 40.069 38.000 0.012 0.000 1.266 147 I HN 0.431 nan 8.210 nan 0.000 0.434 148 I N 5.612 126.197 120.570 0.026 0.000 2.331 148 I HA 0.267 4.436 4.170 -0.000 0.000 0.292 148 I C 0.467 176.618 176.117 0.056 0.000 0.998 148 I CA -0.190 61.128 61.300 0.031 0.000 1.267 148 I CB 1.605 39.620 38.000 0.026 0.000 1.386 148 I HN 0.584 nan 8.210 nan 0.000 0.476 149 T N 1.146 115.731 114.554 0.051 0.000 2.940 149 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 149 T C -0.800 173.948 174.700 0.080 0.000 1.033 149 T CA -0.774 61.371 62.100 0.076 0.000 1.033 149 T CB 2.575 71.471 68.868 0.048 0.000 1.079 149 T HN 0.422 nan 8.240 nan 0.000 0.496 150 D N 0.378 120.854 120.400 0.127 0.000 2.596 150 D HA 0.463 5.103 4.640 -0.000 0.000 0.234 150 D C -0.656 175.741 176.300 0.162 0.000 1.181 150 D CA -0.264 53.810 54.000 0.123 0.000 0.856 150 D CB 2.578 43.469 40.800 0.152 0.000 1.498 150 D HN 0.855 nan 8.370 nan 0.000 0.446 151 T N 0.028 114.655 114.554 0.123 0.000 2.882 151 T HA 0.742 5.092 4.350 -0.000 0.000 0.287 151 T C -0.140 174.671 174.700 0.186 0.000 0.992 151 T CA -0.637 61.543 62.100 0.133 0.000 1.076 151 T CB 0.832 69.734 68.868 0.057 0.000 0.961 151 T HN 0.391 nan 8.240 nan 0.000 0.490 152 N N -0.241 118.628 118.700 0.282 0.000 2.396 152 N HA 0.581 5.321 4.740 -0.000 0.000 0.275 152 N C 0.048 175.684 175.510 0.209 0.000 1.218 152 N CA -1.302 51.878 53.050 0.217 0.000 0.812 152 N CB 1.790 40.381 38.487 0.174 0.000 1.592 152 N HN 0.898 nan 8.380 nan 0.000 0.480 153 G N 0.118 108.946 108.800 0.047 0.000 2.611 153 G HA2 0.499 4.459 3.960 -0.000 0.000 0.273 153 G HA3 0.499 4.459 3.960 -0.000 0.000 0.273 153 G C -0.491 174.436 174.900 0.045 0.000 1.305 153 G CA -0.053 45.049 45.100 0.002 0.000 1.010 153 G HN 0.595 nan 8.290 nan 0.000 0.509 154 R N -2.171 118.328 120.500 -0.002 0.000 2.781 154 R HA 0.384 4.724 4.340 -0.000 0.000 0.269 154 R C -1.288 174.936 176.300 -0.127 0.000 1.025 154 R CA -0.669 55.425 56.100 -0.011 0.000 0.914 154 R CB 0.046 30.432 30.300 0.143 0.000 1.236 154 R HN 0.474 nan 8.270 nan 0.000 0.465 155 C N 1.366 120.511 119.300 -0.259 0.000 2.652 155 C HA 0.362 4.822 4.460 -0.000 0.000 0.412 155 C C 0.834 175.535 174.990 -0.483 0.000 1.294 155 C CA 0.203 58.853 59.018 -0.614 0.000 2.127 155 C CB -1.431 25.600 27.740 -1.183 0.000 2.691 155 C HN 0.821 nan 8.230 nan 0.000 0.615 156 F N -1.030 118.947 119.950 0.045 0.000 2.732 156 F HA -0.199 4.328 4.527 0.000 0.000 0.443 156 F C 0.773 176.592 175.800 0.032 0.000 0.572 156 F CA 1.091 59.114 58.000 0.038 0.000 1.050 156 F CB -1.508 37.514 39.000 0.036 0.000 1.665 156 F HN 0.669 nan 8.300 nan 0.000 0.278 157 R N 0.269 120.846 120.500 0.128 0.000 2.750 157 R HA 0.654 4.994 4.340 -0.000 0.000 0.281 157 R C 0.116 176.438 176.300 0.037 0.000 0.972 157 R CA -1.106 55.048 56.100 0.090 0.000 0.912 157 R CB 2.127 32.483 30.300 0.092 0.000 1.187 157 R HN 0.017 nan 8.270 nan 0.000 0.464 158 R N 0.596 121.113 120.500 0.029 0.000 2.615 158 R HA 0.441 4.781 4.340 -0.000 0.000 0.270 158 R C 0.343 176.641 176.300 -0.004 0.000 1.081 158 R CA 0.469 56.570 56.100 0.002 0.000 1.154 158 R CB 0.837 31.140 30.300 0.005 0.000 1.063 158 R HN 0.911 nan 8.270 nan 0.000 0.519 159 G N -0.242 108.545 108.800 -0.021 0.000 2.707 159 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 159 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 159 G C -0.737 174.158 174.900 -0.010 0.000 1.315 159 G CA -0.495 44.594 45.100 -0.018 0.000 0.832 159 G HN 0.701 nan 8.290 nan 0.000 0.573 160 V N -1.974 117.935 119.914 -0.008 0.000 2.715 160 V HA 0.965 5.085 4.120 -0.000 0.000 0.310 160 V C 0.684 176.767 176.094 -0.018 0.000 1.054 160 V CA -0.019 62.291 62.300 0.016 0.000 0.928 160 V CB 1.299 33.131 31.823 0.015 0.000 1.007 160 V HN 2.393 nan 8.190 nan 0.000 0.437 161 V N 0.177 120.063 119.914 -0.047 0.000 3.102 161 V HA 0.985 5.105 4.120 -0.000 0.000 0.312 161 V C 0.543 176.486 176.094 -0.251 0.000 1.135 161 V CA -0.208 61.978 62.300 -0.190 0.000 1.022 161 V CB 1.376 33.014 31.823 -0.309 0.000 1.056 161 V HN 1.473 nan 8.190 nan 0.000 0.436 162 G N 0.949 109.606 108.800 -0.238 0.000 2.398 162 G HA2 0.487 4.447 3.960 -0.000 0.000 0.246 162 G HA3 0.487 4.447 3.960 -0.000 0.000 0.246 162 G C -1.176 173.499 174.900 -0.375 0.000 1.289 162 G CA 0.158 45.154 45.100 -0.172 0.000 0.869 162 G HN 0.570 nan 8.290 nan 0.000 0.543 163 F N 0.505 120.481 119.950 0.044 0.000 2.577 163 F HA 0.612 5.139 4.527 -0.001 0.000 0.318 163 F C 0.610 176.445 175.800 0.058 0.000 1.065 163 F CA -0.840 57.193 58.000 0.054 0.000 0.929 163 F CB 2.112 41.157 39.000 0.074 0.000 1.237 163 F HN 0.677 nan 8.300 nan 0.000 0.468 164 A N 2.347 125.316 122.820 0.248 0.000 2.440 164 A HA 0.497 4.817 4.320 -0.000 0.000 0.251 164 A C 0.650 178.344 177.584 0.183 0.000 1.089 164 A CA -0.090 52.039 52.037 0.153 0.000 0.779 164 A CB -0.195 18.856 19.000 0.085 0.000 1.022 164 A HN 0.900 nan 8.150 nan 0.000 0.492 165 I N -0.236 120.439 120.570 0.175 0.000 4.456 165 I HA 0.491 4.661 4.170 -0.000 0.000 0.329 165 I C 0.691 176.912 176.117 0.173 0.000 1.313 165 I CA 0.119 61.564 61.300 0.243 0.000 1.205 165 I CB 0.495 38.722 38.000 0.377 0.000 1.179 165 I HN 0.560 nan 8.210 nan 0.000 0.419 166 G N 3.093 111.950 108.800 0.096 0.000 2.620 166 G HA2 0.742 4.702 3.960 -0.000 0.000 0.301 166 G HA3 0.742 4.702 3.960 -0.000 0.000 0.301 166 G C -1.111 173.803 174.900 0.023 0.000 1.347 166 G CA -0.692 44.441 45.100 0.056 0.000 0.971 166 G HN 0.333 nan 8.290 nan 0.000 0.488 167 I N -1.599 118.973 120.570 0.003 0.000 2.865 167 I HA 0.901 5.071 4.170 -0.000 0.000 0.302 167 I C -0.863 175.247 176.117 -0.012 0.000 1.140 167 I CA -1.129 60.166 61.300 -0.007 0.000 1.021 167 I CB 2.562 40.552 38.000 -0.017 0.000 1.233 167 I HN 0.519 nan 8.210 nan 0.000 0.427 168 S N 2.355 118.044 115.700 -0.017 0.000 2.603 168 S HA 0.646 5.116 4.470 -0.000 0.000 0.274 168 S C 0.276 174.859 174.600 -0.028 0.000 1.168 168 S CA 0.352 58.539 58.200 -0.022 0.000 0.963 168 S CB 1.359 64.545 63.200 -0.023 0.000 1.078 168 S HN 1.938 nan 8.310 nan 0.000 0.477 169 G N 2.067 110.852 108.800 -0.026 0.000 2.155 169 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.257 169 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.257 169 G C -0.105 174.780 174.900 -0.024 0.000 0.983 169 G CA 0.380 45.463 45.100 -0.028 0.000 0.676 169 G HN 1.260 nan 8.290 nan 0.000 0.528 170 V N 0.773 120.674 119.914 -0.021 0.000 2.448 170 V HA 0.400 4.520 4.120 -0.000 0.000 0.295 170 V C 0.658 176.742 176.094 -0.017 0.000 1.025 170 V CA -1.265 61.025 62.300 -0.017 0.000 0.859 170 V CB 1.864 33.678 31.823 -0.015 0.000 0.988 170 V HN 0.227 nan 8.190 nan 0.000 0.431 171 K N 3.574 123.966 120.400 -0.014 0.000 2.382 171 K HA 0.394 4.714 4.320 -0.000 0.000 0.286 171 K C 0.623 177.214 176.600 -0.015 0.000 1.062 171 K CA 0.024 56.303 56.287 -0.014 0.000 1.000 171 K CB 0.945 33.439 32.500 -0.011 0.000 0.954 171 K HN 0.880 nan 8.250 nan 0.000 0.470 175 D N 2.988 123.387 120.400 -0.002 0.000 2.347 175 D HA 0.177 4.817 4.640 -0.000 0.000 0.235 175 D C 0.431 176.731 176.300 -0.001 0.000 1.149 175 D CA 0.074 54.074 54.000 -0.000 0.000 0.850 175 D CB 0.390 41.190 40.800 -0.001 0.000 1.061 175 D HN 0.523 nan 8.370 nan 0.000 0.487 190 T N 1.996 116.554 114.554 0.006 0.000 2.794 190 T HA 0.723 5.073 4.350 -0.000 0.000 0.296 190 T C -0.006 174.699 174.700 0.008 0.000 0.949 190 T CA 0.237 62.342 62.100 0.008 0.000 1.101 190 T CB 1.153 70.025 68.868 0.008 0.000 0.905 190 T HN 2.270 nan 8.240 nan 0.000 0.516 191 V N 3.923 123.843 119.914 0.010 0.000 2.370 191 V HA 0.549 4.669 4.120 -0.000 0.000 0.283 191 V C -0.138 175.963 176.094 0.012 0.000 1.023 191 V CA -0.804 61.502 62.300 0.009 0.000 0.857 191 V CB 1.222 33.050 31.823 0.008 0.000 0.985 191 V HN 0.956 nan 8.190 nan 0.000 0.443 192 E N 5.655 125.860 120.200 0.009 0.000 2.200 192 E HA 0.239 4.589 4.350 -0.000 0.000 0.283 192 E C -0.710 175.896 176.600 0.010 0.000 1.015 192 E CA -0.623 55.784 56.400 0.010 0.000 0.819 192 E CB 1.207 30.909 29.700 0.004 0.000 1.081 192 E HN 0.890 nan 8.360 nan 0.000 0.397 193 C N 6.748 126.059 119.300 0.019 0.000 2.210 193 C HA 0.169 4.629 4.460 -0.000 0.000 0.377 193 C C 1.713 176.712 174.990 0.015 0.000 1.037 193 C CA -0.558 58.471 59.018 0.020 0.000 1.405 193 C CB -1.520 26.242 27.740 0.038 0.000 1.802 193 C HN 0.797 nan 8.230 nan 0.000 0.495 194 V N 5.372 125.288 119.914 0.004 0.000 2.282 194 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 194 V C 2.659 178.755 176.094 0.004 0.000 1.057 194 V CA 2.690 64.990 62.300 -0.001 0.000 1.032 194 V CB -0.942 30.877 31.823 -0.006 0.000 0.645 194 V HN 0.966 nan 8.190 nan 0.000 0.447 195 A N -0.746 122.077 122.820 0.006 0.000 1.972 195 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 195 A C 1.960 179.561 177.584 0.028 0.000 1.169 195 A CA 1.985 54.029 52.037 0.012 0.000 0.635 195 A CB -0.487 18.515 19.000 0.004 0.000 0.810 195 A HN 0.559 nan 8.150 nan 0.000 0.446 196 D N -0.667 119.758 120.400 0.042 0.000 2.249 196 D HA -0.023 4.617 4.640 -0.000 0.000 0.205 196 D C 1.908 178.207 176.300 -0.001 0.000 0.962 196 D CA 0.798 54.832 54.000 0.057 0.000 0.860 196 D CB -0.129 40.752 40.800 0.135 0.000 0.955 196 D HN 0.633 nan 8.370 nan 0.000 0.505 197 E N 0.209 120.412 120.200 0.005 0.000 2.046 197 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 197 E C 2.237 178.846 176.600 0.015 0.000 0.982 197 E CA 0.427 56.824 56.400 -0.005 0.000 0.800 197 E CB 0.111 29.803 29.700 -0.014 0.000 0.756 197 E HN 0.252 nan 8.360 nan 0.000 0.449 198 I N 1.503 122.084 120.570 0.018 0.000 2.127 198 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 198 I C 2.592 178.743 176.117 0.057 0.000 1.075 198 I CA 1.197 62.523 61.300 0.044 0.000 1.334 198 I CB -0.365 37.650 38.000 0.023 0.000 1.040 198 I HN 0.073 nan 8.210 nan 0.000 0.405 199 A N 0.583 123.419 122.820 0.027 0.000 1.940 199 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 199 A C 2.494 180.067 177.584 -0.019 0.000 1.176 199 A CA 2.104 54.148 52.037 0.011 0.000 0.631 199 A CB -0.862 18.149 19.000 0.018 0.000 0.814 199 A HN 0.472 nan 8.150 nan 0.000 0.446 200 A N -1.624 121.175 122.820 -0.035 0.000 1.872 200 A HA 0.076 4.396 4.320 -0.000 0.000 0.214 200 A C 2.021 179.614 177.584 0.015 0.000 1.187 200 A CA 1.427 53.416 52.037 -0.081 0.000 0.614 200 A CB -0.634 18.298 19.000 -0.114 0.000 0.826 200 A HN 0.559 nan 8.150 nan 0.000 0.442 201 F N 0.943 120.846 119.950 -0.077 0.000 2.186 201 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 201 F C 2.544 178.315 175.800 -0.049 0.000 1.090 201 F CA 0.752 58.719 58.000 -0.055 0.000 1.307 201 F CB -0.397 38.578 39.000 -0.043 0.000 1.019 201 F HN 0.247 nan 8.300 nan 0.000 0.489 202 A N 0.089 122.925 122.820 0.027 0.000 1.917 202 A HA -0.302 4.017 4.320 -0.000 0.000 0.219 202 A C 2.269 179.777 177.584 -0.127 0.000 1.182 202 A CA 2.005 54.005 52.037 -0.061 0.000 0.633 202 A CB -1.267 17.725 19.000 -0.013 0.000 0.819 202 A HN 0.586 nan 8.150 nan 0.000 0.448 203 N N -0.229 118.408 118.700 -0.104 0.000 2.244 203 N HA -0.097 4.642 4.740 -0.000 0.000 0.183 203 N C 1.808 177.236 175.510 -0.136 0.000 1.016 203 N CA 0.998 53.989 53.050 -0.099 0.000 0.866 203 N CB -0.157 38.282 38.487 -0.081 0.000 0.980 203 N HN 0.552 nan 8.380 nan 0.000 0.430 204 L N 0.960 122.058 121.223 -0.208 0.000 2.042 204 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 204 L C 1.265 177.994 176.870 -0.234 0.000 1.076 204 L CA 0.790 55.483 54.840 -0.244 0.000 0.749 204 L CB -0.126 41.691 42.059 -0.403 0.000 0.893 204 L HN 0.188 nan 8.230 nan 0.000 0.432 213 I N 3.442 124.005 120.570 -0.013 0.000 2.354 213 I HA 0.286 4.456 4.170 -0.000 0.000 0.286 213 I C -1.566 174.544 176.117 -0.012 0.000 1.007 213 I CA -2.040 59.253 61.300 -0.011 0.000 1.167 213 I CB 1.812 39.803 38.000 -0.015 0.000 1.320 213 I HN 0.219 nan 8.210 nan 0.000 0.458 214 P HA 0.160 nan 4.420 nan 0.000 0.227 214 P C 0.117 177.416 177.300 -0.002 0.000 1.161 214 P CA 0.480 63.578 63.100 -0.003 0.000 0.788 214 P CB 0.690 32.392 31.700 0.004 0.000 0.822 215 A N -1.138 121.680 122.820 -0.003 0.000 2.556 215 A HA 0.675 4.995 4.320 -0.000 0.000 0.294 215 A C -1.433 176.134 177.584 -0.029 0.000 1.091 215 A CA -0.526 51.509 52.037 -0.004 0.000 0.704 215 A CB 1.584 20.596 19.000 0.021 0.000 1.300 215 A HN -0.164 nan 8.150 nan 0.000 0.406 216 V N 0.580 120.462 119.914 -0.054 0.000 2.971 216 V HA 0.571 4.690 4.120 -0.000 0.000 0.309 216 V C -0.909 175.070 176.094 -0.193 0.000 1.130 216 V CA -0.530 61.696 62.300 -0.122 0.000 0.964 216 V CB 2.149 33.916 31.823 -0.094 0.000 1.029 216 V HN 0.804 nan 8.190 nan 0.000 0.427 217 V N 4.178 123.815 119.914 -0.463 0.000 2.495 217 V HA 0.521 4.641 4.120 -0.000 0.000 0.298 217 V C -0.430 175.363 176.094 -0.502 0.000 1.031 217 V CA -0.603 61.387 62.300 -0.517 0.000 0.871 217 V CB 2.076 33.438 31.823 -0.768 0.000 0.988 217 V HN 0.600 nan 8.190 nan 0.000 0.432 218 V N 5.788 125.587 119.914 -0.192 0.000 2.370 218 V HA 0.545 4.665 4.120 -0.000 0.000 0.279 218 V C 0.070 176.156 176.094 -0.013 0.000 1.029 218 V CA -0.612 61.642 62.300 -0.076 0.000 0.870 218 V CB 1.438 33.256 31.823 -0.008 0.000 0.984 218 V HN 0.868 nan 8.190 nan 0.000 0.451 219 R N 3.147 123.674 120.500 0.045 0.000 2.494 219 R HA 0.661 5.001 4.340 -0.000 0.000 0.305 219 R C 0.725 177.072 176.300 0.078 0.000 0.959 219 R CA 0.502 56.662 56.100 0.100 0.000 0.864 219 R CB 1.503 31.926 30.300 0.204 0.000 1.159 219 R HN 0.958 nan 8.270 nan 0.000 0.446 220 G N 3.203 112.038 108.800 0.058 0.000 2.184 220 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.206 220 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.206 220 G C -0.312 174.600 174.900 0.020 0.000 0.995 220 G CA -0.217 44.907 45.100 0.040 0.000 0.651 220 G HN 0.428 nan 8.290 nan 0.000 0.511 221 L N 0.672 121.904 121.223 0.015 0.000 2.357 221 L HA 0.546 4.886 4.340 -0.000 0.000 0.273 221 L C 0.370 177.243 176.870 0.005 0.000 1.080 221 L CA -0.992 53.849 54.840 0.002 0.000 0.803 221 L CB 1.340 43.396 42.059 -0.005 0.000 1.174 221 L HN 0.145 nan 8.230 nan 0.000 0.443 222 N N 1.999 120.699 118.700 -0.000 0.000 2.936 222 N HA 0.242 4.982 4.740 -0.000 0.000 0.243 222 N C -0.255 175.254 175.510 -0.003 0.000 1.149 222 N CA -0.481 52.569 53.050 0.001 0.000 0.914 222 N CB 0.890 39.378 38.487 0.002 0.000 1.179 222 N HN 0.400 nan 8.380 nan 0.000 0.502 223 V N -0.015 119.897 119.914 -0.003 0.000 3.252 223 V HA 0.624 4.744 4.120 -0.000 0.000 0.320 223 V C 0.778 176.867 176.094 -0.008 0.000 1.459 223 V CA -0.422 61.874 62.300 -0.007 0.000 1.095 223 V CB -0.462 31.357 31.823 -0.008 0.000 0.997 223 V HN 0.461 nan 8.190 nan 0.000 0.469 224 A N 0.566 123.381 122.820 -0.007 0.000 2.466 224 A HA 0.784 5.104 4.320 -0.000 0.000 0.238 224 A C 0.773 178.351 177.584 -0.011 0.000 1.074 224 A CA 0.898 52.929 52.037 -0.011 0.000 0.774 224 A CB -0.115 18.878 19.000 -0.010 0.000 1.015 224 A HN 1.871 nan 8.150 nan 0.000 0.498 225 G N 0.314 109.106 108.800 -0.013 0.000 2.320 225 G HA2 0.447 4.407 3.960 -0.000 0.000 0.297 225 G HA3 0.447 4.407 3.960 -0.000 0.000 0.297 225 G C -0.979 173.912 174.900 -0.014 0.000 1.344 225 G CA -0.287 44.806 45.100 -0.012 0.000 0.851 225 G HN 1.130 nan 8.290 nan 0.000 0.567 226 E N -0.465 119.727 120.200 -0.013 0.000 2.354 226 E HA 0.554 4.904 4.350 -0.000 0.000 0.269 226 E C 0.215 176.805 176.600 -0.016 0.000 1.036 226 E CA -0.149 56.243 56.400 -0.014 0.000 0.876 226 E CB 1.649 31.342 29.700 -0.011 0.000 1.009 226 E HN 1.240 nan 8.360 nan 0.000 0.416 227 G N 0.569 109.358 108.800 -0.019 0.000 2.742 227 G HA2 0.465 4.425 3.960 -0.000 0.000 0.296 227 G HA3 0.465 4.425 3.960 -0.000 0.000 0.296 227 G C -1.258 173.625 174.900 -0.027 0.000 1.436 227 G CA -0.135 44.951 45.100 -0.024 0.000 0.928 227 G HN 0.660 nan 8.290 nan 0.000 0.520 231 E N 0.482 120.637 120.200 -0.075 0.000 2.347 231 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 231 E C 1.672 178.228 176.600 -0.074 0.000 1.008 231 E CA 0.923 57.288 56.400 -0.058 0.000 0.852 231 E CB 0.394 30.066 29.700 -0.047 0.000 0.783 231 E HN 0.335 nan 8.360 nan 0.000 0.505 232 I N -0.699 119.776 120.570 -0.159 0.000 3.300 232 I HA -0.002 4.168 4.170 -0.000 0.000 0.279 232 I C -0.030 176.050 176.117 -0.062 0.000 1.172 232 I CA -0.166 61.041 61.300 -0.156 0.000 1.431 232 I CB 0.342 38.185 38.000 -0.262 0.000 1.240 232 I HN -0.027 nan 8.210 nan 0.000 0.453 233 Y N 2.805 123.090 120.300 -0.024 0.000 2.544 233 Y HA 0.156 4.706 4.550 -0.001 0.000 0.330 233 Y C 0.715 176.594 175.900 -0.035 0.000 1.136 233 Y CA -0.705 57.368 58.100 -0.045 0.000 1.417 233 Y CB -0.200 38.221 38.460 -0.064 0.000 1.229 233 Y HN -0.021 nan 8.280 nan 0.000 0.532 234 R N 1.906 122.486 120.500 0.134 0.000 2.449 234 R HA 0.154 4.494 4.340 -0.000 0.000 0.296 234 R C 0.529 176.853 176.300 0.039 0.000 1.047 234 R CA -0.121 56.016 56.100 0.062 0.000 1.018 234 R CB 0.360 30.680 30.300 0.033 0.000 0.962 234 R HN 0.848 nan 8.270 nan 0.000 0.428 235 S N 1.234 116.952 115.700 0.030 0.000 2.580 235 S HA -0.064 4.406 4.470 -0.000 0.000 0.266 235 S C 1.181 175.778 174.600 -0.004 0.000 1.354 235 S CA -0.522 57.684 58.200 0.011 0.000 1.008 235 S CB 1.279 64.487 63.200 0.012 0.000 0.898 235 S HN 0.795 nan 8.310 nan 0.000 0.555 236 E N 1.087 121.279 120.200 -0.015 0.000 2.058 236 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 236 E C 2.084 178.678 176.600 -0.010 0.000 0.997 236 E CA 1.759 58.148 56.400 -0.019 0.000 0.801 236 E CB -0.302 29.385 29.700 -0.023 0.000 0.746 236 E HN 0.928 nan 8.360 nan 0.000 0.450 237 E N 0.298 120.495 120.200 -0.005 0.000 2.118 237 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 237 E C 1.833 178.435 176.600 0.003 0.000 0.992 237 E CA 1.406 57.806 56.400 -0.001 0.000 0.804 237 E CB -0.270 29.430 29.700 0.001 0.000 0.741 237 E HN 0.369 nan 8.360 nan 0.000 0.458 238 E N 0.679 120.883 120.200 0.005 0.000 2.150 238 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 238 E C 0.321 176.927 176.600 0.011 0.000 0.985 238 E CA 0.676 57.082 56.400 0.010 0.000 0.814 238 E CB 0.110 29.819 29.700 0.015 0.000 0.752 238 E HN 0.163 nan 8.360 nan 0.000 0.466 239 D N 0.678 121.080 120.400 0.005 0.000 2.522 239 D HA -0.016 4.624 4.640 -0.000 0.000 0.218 239 D C 1.175 177.478 176.300 0.005 0.000 1.149 239 D CA -0.125 53.877 54.000 0.003 0.000 0.981 239 D CB 1.080 41.874 40.800 -0.010 0.000 1.041 239 D HN -0.023 nan 8.370 nan 0.000 0.518 240 V N 2.397 122.320 119.914 0.015 0.000 2.407 240 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 240 V C 1.964 178.071 176.094 0.021 0.000 1.055 240 V CA 1.189 63.500 62.300 0.018 0.000 1.049 240 V CB -0.554 31.282 31.823 0.023 0.000 0.662 240 V HN 0.441 nan 8.190 nan 0.000 0.455 241 I N 0.357 120.944 120.570 0.028 0.000 2.353 241 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 241 I C 2.918 179.040 176.117 0.008 0.000 1.119 241 I CA 1.910 63.229 61.300 0.033 0.000 1.417 241 I CB -0.375 37.654 38.000 0.048 0.000 1.078 241 I HN 0.326 nan 8.210 nan 0.000 0.421 242 R N 1.236 121.731 120.500 -0.008 0.000 2.075 242 R HA -0.187 4.153 4.340 -0.000 0.000 0.232 242 R C 2.427 178.717 176.300 -0.018 0.000 1.126 242 R CA 1.338 57.424 56.100 -0.024 0.000 0.963 242 R CB -0.250 30.027 30.300 -0.038 0.000 0.858 242 R HN 0.176 nan 8.270 nan 0.000 0.435 243 R N 0.174 120.668 120.500 -0.010 0.000 2.112 243 R HA -0.203 4.137 4.340 -0.000 0.000 0.242 243 R C 2.279 178.576 176.300 -0.004 0.000 1.137 243 R CA 2.412 58.508 56.100 -0.007 0.000 0.944 243 R CB -0.577 29.722 30.300 -0.001 0.000 0.857 243 R HN 0.381 nan 8.270 nan 0.000 0.435 244 C N 0.526 119.828 119.300 0.004 0.000 2.413 244 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 244 C C 2.643 177.633 174.990 0.001 0.000 1.228 244 C CA 0.717 59.740 59.018 0.008 0.000 1.731 244 C CB -1.137 26.615 27.740 0.021 0.000 2.042 244 C HN 0.526 nan 8.230 nan 0.000 0.468 245 L N 0.557 121.777 121.223 -0.004 0.000 2.021 245 L HA -0.265 4.075 4.340 -0.000 0.000 0.215 245 L C 2.635 179.492 176.870 -0.022 0.000 1.074 245 L CA 1.831 56.661 54.840 -0.017 0.000 0.760 245 L CB -0.758 41.285 42.059 -0.027 0.000 0.889 245 L HN 0.426 nan 8.230 nan 0.000 0.433 246 K N -0.076 120.311 120.400 -0.022 0.000 2.009 246 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 246 K C 2.215 178.805 176.600 -0.017 0.000 1.049 246 K CA 1.573 57.847 56.287 -0.022 0.000 0.929 246 K CB -0.227 32.260 32.500 -0.022 0.000 0.714 246 K HN 0.122 nan 8.250 nan 0.000 0.440 247 R N 0.857 121.350 120.500 -0.012 0.000 2.249 247 R HA -0.133 4.207 4.340 -0.000 0.000 0.230 247 R C 1.385 177.681 176.300 -0.007 0.000 1.121 247 R CA 1.660 57.755 56.100 -0.008 0.000 0.997 247 R CB -0.235 30.062 30.300 -0.004 0.000 0.867 247 R HN 0.495 nan 8.270 nan 0.000 0.465 248 C N -0.046 119.249 119.300 -0.008 0.000 2.881 248 C HA 0.435 4.895 4.460 -0.000 0.000 0.290 248 C C 0.859 175.841 174.990 -0.013 0.000 1.362 248 C CA -1.304 57.709 59.018 -0.008 0.000 1.757 248 C CB -1.770 25.970 27.740 -0.001 0.000 2.265 248 C HN 0.563 nan 8.230 nan 0.000 0.600 249 L N 0.000 121.213 121.223 -0.017 0.000 2.949 249 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 249 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 249 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502