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 2phn_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 AMKDWIGRKD LYGRELEVTV ECVADEIAAF DATA SEQUENCE ANLLMGEGGD GIPAVVVRGL NVAGEGSMEE 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 0.000 176.311 176.300 0.019 0.000 0.893 2 R CA 0.000 56.107 56.100 0.011 0.000 0.921 2 R CB 0.000 30.310 30.300 0.016 0.000 0.687 3 V N 3.066 122.989 119.914 0.016 0.000 2.555 3 V HA 0.460 4.584 4.120 0.007 0.000 0.302 3 V C -0.520 175.610 176.094 0.060 0.000 1.038 3 V CA -0.687 61.628 62.300 0.026 0.000 0.887 3 V CB 1.925 33.740 31.823 -0.012 0.000 0.991 3 V HN 0.740 nan 8.190 nan 0.000 0.434 4 E N 2.871 123.134 120.200 0.105 0.000 2.195 4 E HA 0.753 5.107 4.350 0.007 0.000 0.271 4 E C -1.492 175.236 176.600 0.213 0.000 0.923 4 E CA -0.727 55.777 56.400 0.173 0.000 0.790 4 E CB 2.617 32.443 29.700 0.210 0.000 1.155 4 E HN 0.394 nan 8.360 nan 0.000 0.402 5 V N 3.122 123.189 119.914 0.255 0.000 2.577 5 V HA 0.581 4.705 4.120 0.007 0.000 0.303 5 V C -1.057 175.195 176.094 0.262 0.000 1.042 5 V CA -0.933 61.485 62.300 0.196 0.000 0.872 5 V CB 0.523 32.517 31.823 0.284 0.000 0.998 5 V HN 0.665 nan 8.190 nan 0.000 0.423 6 F N 3.999 123.980 119.950 0.051 0.000 2.619 6 F HA 0.922 5.452 4.527 0.006 0.000 0.308 6 F C -3.093 172.710 175.800 0.004 0.000 1.097 6 F CA -2.669 55.341 58.000 0.018 0.000 0.953 6 F CB 1.856 40.859 39.000 0.005 0.000 1.287 6 F HN 0.297 nan 8.300 nan 0.000 0.446 7 P HA 0.228 nan 4.420 nan 0.000 0.277 7 P C -0.857 176.511 177.300 0.113 0.000 1.240 7 P CA -0.333 62.804 63.100 0.063 0.000 0.798 7 P CB 2.123 33.852 31.700 0.048 0.000 0.979 8 V N 3.189 123.128 119.914 0.042 0.000 2.368 8 V HA 0.192 4.316 4.120 0.007 0.000 0.266 8 V C 0.680 176.796 176.094 0.036 0.000 1.045 8 V CA -0.026 62.304 62.300 0.050 0.000 0.899 8 V CB -0.105 31.728 31.823 0.018 0.000 1.006 8 V HN 0.522 nan 8.190 nan 0.000 0.470 9 E N 2.694 122.918 120.200 0.039 0.000 2.222 9 E HA 0.669 5.023 4.350 0.007 0.000 0.267 9 E C 0.992 177.600 176.600 0.015 0.000 0.963 9 E CA -0.095 56.319 56.400 0.023 0.000 0.837 9 E CB 1.664 31.377 29.700 0.022 0.000 1.183 9 E HN 0.833 nan 8.360 nan 0.000 0.403 10 G N 1.027 109.833 108.800 0.010 0.000 2.157 10 G HA2 -0.271 3.693 3.960 0.007 0.000 0.248 10 G HA3 -0.271 3.693 3.960 0.007 0.000 0.248 10 G C 0.070 174.974 174.900 0.008 0.000 0.979 10 G CA -0.204 44.900 45.100 0.007 0.000 0.650 10 G HN 0.316 nan 8.290 nan 0.000 0.529 11 L N 2.212 123.441 121.223 0.010 0.000 2.461 11 L HA 0.359 4.703 4.340 0.007 0.000 0.272 11 L C -0.388 176.487 176.870 0.008 0.000 1.197 11 L CA -1.459 53.388 54.840 0.011 0.000 0.836 11 L CB 0.208 42.275 42.059 0.013 0.000 1.105 11 L HN 0.112 nan 8.230 nan 0.000 0.477 12 P HA 0.139 nan 4.420 nan 0.000 0.275 12 P C -0.737 176.567 177.300 0.007 0.000 1.266 12 P CA -0.649 62.456 63.100 0.007 0.000 0.793 12 P CB 0.618 32.323 31.700 0.008 0.000 1.074 13 L N 0.707 121.934 121.223 0.006 0.000 2.534 13 L HA 0.084 4.428 4.340 0.007 0.000 0.271 13 L C 0.746 177.620 176.870 0.007 0.000 1.178 13 L CA -0.213 54.630 54.840 0.006 0.000 0.907 13 L CB -0.339 41.724 42.059 0.006 0.000 1.164 13 L HN 0.184 nan 8.230 nan 0.000 0.482 14 I N 4.328 124.902 120.570 0.007 0.000 2.519 14 I HA 0.249 4.423 4.170 0.007 0.000 0.287 14 I C 0.384 176.505 176.117 0.007 0.000 1.047 14 I CA -0.079 61.225 61.300 0.007 0.000 1.381 14 I CB 1.099 39.103 38.000 0.007 0.000 1.417 14 I HN 0.614 nan 8.210 nan 0.000 0.540 15 K N 3.480 123.884 120.400 0.007 0.000 2.400 15 K HA 0.334 4.658 4.320 0.007 0.000 0.246 15 K C -0.400 176.203 176.600 0.005 0.000 0.995 15 K CA -0.936 55.354 56.287 0.006 0.000 0.840 15 K CB 2.007 34.511 32.500 0.006 0.000 1.293 15 K HN 0.475 nan 8.250 nan 0.000 0.445 16 E N 0.182 120.385 120.200 0.005 0.000 2.529 16 E HA -0.047 4.307 4.350 0.007 0.000 0.259 16 E C 0.547 177.149 176.600 0.004 0.000 0.966 16 E CA 1.339 57.741 56.400 0.004 0.000 0.937 16 E CB 0.061 29.763 29.700 0.003 0.000 0.923 16 E HN 0.765 nan 8.360 nan 0.000 0.468 17 G N 3.871 112.673 108.800 0.003 0.000 2.199 17 G HA2 -0.232 3.732 3.960 0.007 0.000 0.254 17 G HA3 -0.232 3.732 3.960 0.007 0.000 0.254 17 G C -0.139 174.765 174.900 0.006 0.000 0.982 17 G CA 0.139 45.241 45.100 0.004 0.000 0.632 17 G HN 0.656 nan 8.290 nan 0.000 0.529 18 D N 1.460 121.864 120.400 0.007 0.000 2.400 18 D HA 0.356 5.000 4.640 0.007 0.000 0.238 18 D C 0.063 176.369 176.300 0.010 0.000 1.157 18 D CA 0.231 54.236 54.000 0.009 0.000 0.889 18 D CB 0.542 41.348 40.800 0.010 0.000 1.199 18 D HN 0.232 nan 8.370 nan 0.000 0.436 19 D N 2.229 122.637 120.400 0.014 0.000 2.518 19 D HA 0.100 4.744 4.640 0.007 0.000 0.230 19 D C 1.307 177.621 176.300 0.023 0.000 1.138 19 D CA -0.191 53.819 54.000 0.016 0.000 0.964 19 D CB 0.737 41.547 40.800 0.017 0.000 1.011 19 D HN 0.242 nan 8.370 nan 0.000 0.517 20 L N 1.050 122.286 121.223 0.022 0.000 2.127 20 L HA -0.225 4.119 4.340 0.007 0.000 0.211 20 L C 2.516 179.415 176.870 0.048 0.000 1.089 20 L CA 1.130 55.988 54.840 0.030 0.000 0.757 20 L CB -0.232 41.841 42.059 0.024 0.000 0.899 20 L HN 0.282 nan 8.230 nan 0.000 0.434 21 A N 0.015 122.861 122.820 0.043 0.000 1.883 21 A HA -0.253 4.071 4.320 0.007 0.000 0.217 21 A C 2.169 179.803 177.584 0.083 0.000 1.186 21 A CA 1.930 54.003 52.037 0.060 0.000 0.624 21 A CB -0.446 18.572 19.000 0.031 0.000 0.822 21 A HN 0.411 nan 8.150 nan 0.000 0.444 22 E N -0.204 120.030 120.200 0.057 0.000 2.031 22 E HA -0.131 4.223 4.350 0.007 0.000 0.193 22 E C 1.989 178.623 176.600 0.056 0.000 0.994 22 E CA 1.269 57.702 56.400 0.055 0.000 0.800 22 E CB -0.291 29.430 29.700 0.036 0.000 0.752 22 E HN 0.612 nan 8.360 nan 0.000 0.447 23 L N 0.414 121.665 121.223 0.047 0.000 2.042 23 L HA -0.226 4.118 4.340 0.007 0.000 0.210 23 L C 2.371 179.270 176.870 0.047 0.000 1.076 23 L CA 1.110 55.974 54.840 0.039 0.000 0.749 23 L CB -0.402 41.676 42.059 0.031 0.000 0.893 23 L HN 0.202 nan 8.230 nan 0.000 0.432 24 I N -1.208 119.406 120.570 0.074 0.000 2.233 24 I HA -0.208 3.966 4.170 0.007 0.000 0.243 24 I C 2.605 178.772 176.117 0.084 0.000 1.093 24 I CA 0.933 62.287 61.300 0.090 0.000 1.380 24 I CB -0.248 37.842 38.000 0.150 0.000 1.067 24 I HN 0.114 nan 8.210 nan 0.000 0.413 25 S N 0.763 116.569 115.700 0.178 0.000 2.383 25 S HA -0.192 4.282 4.470 0.007 0.000 0.229 25 S C 2.128 176.754 174.600 0.043 0.000 1.030 25 S CA 1.772 60.087 58.200 0.191 0.000 1.002 25 S CB -0.432 62.922 63.200 0.257 0.000 0.829 25 S HN 0.628 nan 8.310 nan 0.000 0.467 26 S N 1.345 117.069 115.700 0.041 0.000 2.474 26 S HA 0.018 4.492 4.470 0.007 0.000 0.235 26 S C 1.511 176.105 174.600 -0.010 0.000 0.997 26 S CA 0.545 58.755 58.200 0.016 0.000 0.949 26 S CB -0.192 63.021 63.200 0.021 0.000 0.766 26 S HN 0.446 nan 8.310 nan 0.000 0.517 27 R N 0.456 120.940 120.500 -0.026 0.000 2.334 27 R HA 0.331 4.675 4.340 0.007 0.000 0.212 27 R C 0.305 176.565 176.300 -0.066 0.000 0.897 27 R CA 0.407 56.487 56.100 -0.033 0.000 1.056 27 R CB 0.933 31.225 30.300 -0.013 0.000 1.046 27 R HN 0.524 nan 8.270 nan 0.000 0.513 28 V N -2.596 117.232 119.914 -0.144 0.000 3.158 28 V HA 0.595 4.719 4.120 0.007 0.000 0.311 28 V C -0.833 175.131 176.094 -0.218 0.000 1.181 28 V CA -1.345 60.830 62.300 -0.207 0.000 1.054 28 V CB 2.427 34.018 31.823 -0.387 0.000 1.085 28 V HN -0.133 nan 8.190 nan 0.000 0.446 29 R N 1.404 121.803 120.500 -0.170 0.000 2.335 29 R HA 0.494 4.838 4.340 0.007 0.000 0.302 29 R C -1.238 175.045 176.300 -0.029 0.000 1.147 29 R CA -0.361 55.694 56.100 -0.076 0.000 1.111 29 R CB 0.647 30.930 30.300 -0.029 0.000 1.122 29 R HN 0.736 nan 8.270 nan 0.000 0.557 30 F N 1.363 121.355 119.950 0.070 0.000 2.545 30 F HA 0.058 4.588 4.527 0.006 0.000 0.348 30 F C 1.261 177.092 175.800 0.052 0.000 1.163 30 F CA 0.693 58.733 58.000 0.066 0.000 1.331 30 F CB 0.637 39.662 39.000 0.041 0.000 1.138 30 F HN 0.227 nan 8.300 nan 0.000 0.602 31 E N 0.838 121.217 120.200 0.298 0.000 2.256 31 E HA 0.197 4.551 4.350 0.007 0.000 0.267 31 E C -1.322 175.352 176.600 0.123 0.000 0.892 31 E CA -1.128 55.371 56.400 0.166 0.000 0.775 31 E CB 1.379 31.158 29.700 0.131 0.000 1.207 31 E HN 0.381 nan 8.360 nan 0.000 0.420 32 D N 0.725 121.168 120.400 0.071 0.000 2.533 32 D HA 0.080 4.724 4.640 0.007 0.000 0.236 32 D C 1.124 177.445 176.300 0.035 0.000 1.137 32 D CA 1.631 55.652 54.000 0.035 0.000 0.867 32 D CB 0.953 41.767 40.800 0.022 0.000 1.170 32 D HN 0.814 nan 8.370 nan 0.000 0.474 33 G N 2.522 111.331 108.800 0.015 0.000 2.176 33 G HA2 -0.247 3.717 3.960 0.007 0.000 0.253 33 G HA3 -0.247 3.717 3.960 0.007 0.000 0.253 33 G C 0.216 175.134 174.900 0.029 0.000 0.979 33 G CA -0.027 45.082 45.100 0.014 0.000 0.641 33 G HN 0.526 nan 8.290 nan 0.000 0.530 34 D N -0.114 120.321 120.400 0.059 0.000 2.378 34 D HA 0.434 5.078 4.640 0.007 0.000 0.238 34 D C 0.545 176.863 176.300 0.029 0.000 1.180 34 D CA 0.346 54.399 54.000 0.088 0.000 0.895 34 D CB 1.510 42.443 40.800 0.223 0.000 1.192 34 D HN 0.224 nan 8.370 nan 0.000 0.438 35 V N 2.262 122.193 119.914 0.029 0.000 2.444 35 V HA 0.232 4.356 4.120 0.007 0.000 0.294 35 V C -0.275 175.827 176.094 0.014 0.000 1.022 35 V CA -0.912 61.388 62.300 0.000 0.000 0.850 35 V CB 1.652 33.473 31.823 -0.003 0.000 0.992 35 V HN 0.285 nan 8.190 nan 0.000 0.426 36 L N 7.090 128.316 121.223 0.005 0.000 2.275 36 L HA 0.694 5.038 4.340 0.007 0.000 0.288 36 L C -0.448 176.427 176.870 0.008 0.000 1.046 36 L CA 0.214 55.079 54.840 0.041 0.000 0.805 36 L CB 1.539 43.628 42.059 0.050 0.000 1.193 36 L HN 0.454 nan 8.230 nan 0.000 0.426 37 V N 5.883 125.800 119.914 0.005 0.000 2.448 37 V HA 0.627 4.751 4.120 0.007 0.000 0.295 37 V C -0.449 175.648 176.094 0.005 0.000 1.025 37 V CA -0.661 61.641 62.300 0.003 0.000 0.859 37 V CB 1.678 33.501 31.823 0.001 0.000 0.988 37 V HN 0.542 nan 8.190 nan 0.000 0.431 38 V N 3.461 123.380 119.914 0.009 0.000 2.588 38 V HA 0.366 4.490 4.120 0.007 0.000 0.304 38 V C 0.230 176.328 176.094 0.008 0.000 1.042 38 V CA -0.812 61.494 62.300 0.009 0.000 0.877 38 V CB 1.977 33.808 31.823 0.012 0.000 0.996 38 V HN 1.146 nan 8.190 nan 0.000 0.425 39 C N 2.759 122.062 119.300 0.005 0.000 2.662 39 C HA 0.343 4.807 4.460 0.007 0.000 0.420 39 C C 2.215 177.204 174.990 -0.002 0.000 1.314 39 C CA 0.345 59.366 59.018 0.005 0.000 1.963 39 C CB 0.233 27.975 27.740 0.003 0.000 2.686 39 C HN 1.134 nan 8.230 nan 0.000 0.609 40 S N 2.251 117.947 115.700 -0.006 0.000 2.400 40 S HA -0.183 4.291 4.470 0.007 0.000 0.232 40 S C 1.434 176.012 174.600 -0.036 0.000 1.025 40 S CA 1.984 60.164 58.200 -0.033 0.000 0.993 40 S CB -1.219 61.945 63.200 -0.060 0.000 0.808 40 S HN 0.932 nan 8.310 nan 0.000 0.478 41 T N 2.574 117.117 114.554 -0.019 0.000 2.699 41 T HA -0.109 4.245 4.350 0.007 0.000 0.268 41 T C 1.997 176.690 174.700 -0.012 0.000 1.036 41 T CA 1.914 64.006 62.100 -0.014 0.000 1.147 41 T CB -0.779 68.088 68.868 -0.002 0.000 0.862 41 T HN 0.641 nan 8.240 nan 0.000 0.446 42 V N -0.024 119.886 119.914 -0.008 0.000 2.719 42 V HA -0.010 4.114 4.120 0.007 0.000 0.252 42 V C 2.255 178.344 176.094 -0.008 0.000 1.065 42 V CA 0.878 63.176 62.300 -0.004 0.000 1.086 42 V CB -0.852 30.973 31.823 0.002 0.000 0.700 42 V HN 0.324 nan 8.190 nan 0.000 0.467 43 I N 1.437 121.998 120.570 -0.015 0.000 2.142 43 I HA -0.172 4.002 4.170 0.007 0.000 0.240 43 I C 2.810 178.910 176.117 -0.027 0.000 1.078 43 I CA 2.060 63.347 61.300 -0.021 0.000 1.343 43 I CB -1.528 36.454 38.000 -0.030 0.000 1.046 43 I HN 0.360 nan 8.210 nan 0.000 0.405 44 S N 0.808 116.485 115.700 -0.038 0.000 2.370 44 S HA -0.199 4.275 4.470 0.007 0.000 0.226 44 S C 1.952 176.542 174.600 -0.017 0.000 1.033 44 S CA 1.387 59.565 58.200 -0.038 0.000 1.011 44 S CB -0.186 62.985 63.200 -0.048 0.000 0.852 44 S HN 0.416 nan 8.310 nan 0.000 0.457 45 K N 1.379 121.773 120.400 -0.010 0.000 2.009 45 K HA -0.052 4.272 4.320 0.007 0.000 0.210 45 K C 2.430 179.029 176.600 -0.001 0.000 1.049 45 K CA 1.340 57.626 56.287 -0.001 0.000 0.929 45 K CB -0.385 32.116 32.500 0.002 0.000 0.714 45 K HN 0.338 nan 8.250 nan 0.000 0.440 46 A N 1.519 124.338 122.820 -0.003 0.000 1.972 46 A HA -0.183 4.141 4.320 0.007 0.000 0.219 46 A C 1.550 179.132 177.584 -0.002 0.000 1.169 46 A CA 1.460 53.497 52.037 -0.001 0.000 0.635 46 A CB -0.280 18.720 19.000 0.000 0.000 0.810 46 A HN 0.321 nan 8.150 nan 0.000 0.446 47 E N -1.276 118.920 120.200 -0.007 0.000 2.476 47 E HA 0.288 4.642 4.350 0.007 0.000 0.191 47 E C 0.804 177.401 176.600 -0.005 0.000 1.064 47 E CA 0.168 56.563 56.400 -0.007 0.000 0.866 47 E CB -0.109 29.583 29.700 -0.014 0.000 0.952 47 E HN 0.707 nan 8.360 nan 0.000 0.492 48 G N 2.396 111.195 108.800 -0.002 0.000 2.225 48 G HA2 -0.279 3.685 3.960 0.007 0.000 0.264 48 G HA3 -0.279 3.685 3.960 0.007 0.000 0.264 48 G C 0.557 175.459 174.900 0.004 0.000 1.060 48 G CA -0.172 44.929 45.100 0.002 0.000 0.833 48 G HN 0.115 nan 8.290 nan 0.000 0.498 49 R N -0.481 120.020 120.500 0.003 0.000 2.480 49 R HA 0.303 4.646 4.340 0.007 0.000 0.277 49 R C 1.116 177.430 176.300 0.024 0.000 1.008 49 R CA -0.164 55.940 56.100 0.007 0.000 1.090 49 R CB 0.065 30.358 30.300 -0.013 0.000 1.234 49 R HN 0.569 nan 8.270 nan 0.000 0.549 50 I N 2.039 122.626 120.570 0.028 0.000 2.428 50 I HA 0.170 4.344 4.170 0.007 0.000 0.289 50 I C 0.474 176.627 176.117 0.061 0.000 1.019 50 I CA -0.119 61.209 61.300 0.046 0.000 1.351 50 I CB 0.682 38.704 38.000 0.036 0.000 1.412 50 I HN -0.245 nan 8.210 nan 0.000 0.513 51 R N 5.429 125.992 120.500 0.106 0.000 2.744 51 R HA 0.517 4.861 4.340 0.007 0.000 0.279 51 R C -0.821 175.576 176.300 0.161 0.000 0.977 51 R CA -1.121 55.056 56.100 0.129 0.000 0.906 51 R CB 1.902 32.353 30.300 0.252 0.000 1.197 51 R HN 0.461 nan 8.270 nan 0.000 0.463 52 R N 2.083 122.644 120.500 0.102 0.000 2.390 52 R HA 0.170 4.514 4.340 0.007 0.000 0.291 52 R C 1.459 177.894 176.300 0.224 0.000 1.070 52 R CA -0.566 55.605 56.100 0.118 0.000 1.014 52 R CB 0.698 31.028 30.300 0.049 0.000 1.007 52 R HN 0.435 nan 8.270 nan 0.000 0.466 53 L N 2.824 124.196 121.223 0.249 0.000 2.043 53 L HA -0.229 4.115 4.340 0.007 0.000 0.212 53 L C 2.124 179.179 176.870 0.308 0.000 1.075 53 L CA 2.050 57.087 54.840 0.329 0.000 0.752 53 L CB -0.674 41.510 42.059 0.208 0.000 0.891 53 L HN 0.719 nan 8.230 nan 0.000 0.432 54 E N -0.623 119.672 120.200 0.158 0.000 2.409 54 E HA -0.215 4.139 4.350 0.007 0.000 0.198 54 E C 1.442 178.064 176.600 0.038 0.000 1.024 54 E CA 0.772 57.230 56.400 0.096 0.000 0.861 54 E CB -0.243 29.489 29.700 0.054 0.000 0.788 54 E HN 0.561 nan 8.360 nan 0.000 0.521 55 E N 0.249 120.423 120.200 -0.044 0.000 2.268 55 E HA -0.064 4.290 4.350 0.007 0.000 0.195 55 E C -0.268 176.128 176.600 -0.340 0.000 0.995 55 E CA 0.435 56.676 56.400 -0.263 0.000 0.836 55 E CB -0.081 29.316 29.700 -0.504 0.000 0.763 55 E HN 0.245 nan 8.360 nan 0.000 0.491 56 F N 1.282 121.238 119.950 0.011 0.000 2.404 56 F HA 0.185 4.713 4.527 0.003 0.000 0.345 56 F C 0.569 176.375 175.800 0.009 0.000 1.110 56 F CA -0.981 57.022 58.000 0.005 0.000 1.130 56 F CB 0.578 39.579 39.000 0.001 0.000 1.129 56 F HN -0.223 nan 8.300 nan 0.000 0.500 57 N N 4.454 123.240 118.700 0.143 0.000 2.462 57 N HA 0.352 5.096 4.740 0.007 0.000 0.242 57 N C -2.880 172.690 175.510 0.100 0.000 1.010 57 N CA -2.074 51.031 53.050 0.091 0.000 0.939 57 N CB 0.715 39.230 38.487 0.047 0.000 1.127 57 N HN 0.094 nan 8.380 nan 0.000 0.509 58 P HA 0.094 nan 4.420 nan 0.000 0.271 58 P C -0.444 176.885 177.300 0.049 0.000 1.233 58 P CA -0.306 62.836 63.100 0.071 0.000 0.764 58 P CB 0.588 32.326 31.700 0.064 0.000 0.825 59 S N 2.405 118.130 115.700 0.042 0.000 2.589 59 S HA 0.079 4.553 4.470 0.007 0.000 0.265 59 S C 1.243 175.858 174.600 0.024 0.000 1.342 59 S CA -0.358 57.859 58.200 0.029 0.000 1.005 59 S CB 0.609 63.823 63.200 0.023 0.000 0.909 59 S HN 0.358 nan 8.310 nan 0.000 0.555 60 E N 1.046 121.256 120.200 0.018 0.000 2.085 60 E HA -0.185 4.169 4.350 0.007 0.000 0.194 60 E C 2.105 178.713 176.600 0.013 0.000 0.994 60 E CA 1.144 57.553 56.400 0.014 0.000 0.801 60 E CB -0.385 29.321 29.700 0.010 0.000 0.743 60 E HN 0.778 nan 8.360 nan 0.000 0.453 61 R N 0.600 121.106 120.500 0.010 0.000 2.091 61 R HA -0.141 4.203 4.340 0.007 0.000 0.238 61 R C 2.254 178.561 176.300 0.012 0.000 1.136 61 R CA 1.501 57.606 56.100 0.008 0.000 0.959 61 R CB -0.198 30.104 30.300 0.004 0.000 0.856 61 R HN 0.142 nan 8.270 nan 0.000 0.437 62 A N 1.202 124.031 122.820 0.015 0.000 1.908 62 A HA -0.199 4.125 4.320 0.007 0.000 0.218 62 A C 1.998 179.600 177.584 0.030 0.000 1.181 62 A CA 1.744 53.792 52.037 0.019 0.000 0.627 62 A CB -0.369 18.641 19.000 0.018 0.000 0.818 62 A HN 0.366 nan 8.150 nan 0.000 0.445 63 K N -0.583 119.834 120.400 0.029 0.000 2.057 63 K HA -0.194 4.130 4.320 0.007 0.000 0.207 63 K C 2.164 178.779 176.600 0.026 0.000 1.049 63 K CA 1.544 57.849 56.287 0.030 0.000 0.931 63 K CB -0.174 32.341 32.500 0.025 0.000 0.714 63 K HN 0.765 nan 8.250 nan 0.000 0.440 64 E N 1.349 121.560 120.200 0.019 0.000 2.058 64 E HA -0.210 4.144 4.350 0.007 0.000 0.194 64 E C 1.950 178.562 176.600 0.021 0.000 0.997 64 E CA 1.238 57.645 56.400 0.013 0.000 0.801 64 E CB -0.070 29.633 29.700 0.005 0.000 0.746 64 E HN 0.259 nan 8.360 nan 0.000 0.450 65 I N 1.070 121.658 120.570 0.029 0.000 2.252 65 I HA -0.202 3.972 4.170 0.007 0.000 0.245 65 I C 2.674 178.830 176.117 0.066 0.000 1.102 65 I CA 0.881 62.208 61.300 0.045 0.000 1.385 65 I CB -0.388 37.636 38.000 0.040 0.000 1.064 65 I HN 0.224 nan 8.210 nan 0.000 0.414 66 A N 0.921 123.779 122.820 0.063 0.000 1.948 66 A HA -0.233 4.091 4.320 0.007 0.000 0.220 66 A C 2.519 180.142 177.584 0.066 0.000 1.177 66 A CA 2.052 54.134 52.037 0.074 0.000 0.636 66 A CB -0.838 18.204 19.000 0.069 0.000 0.815 66 A HN 0.451 nan 8.150 nan 0.000 0.449 67 A N -0.561 122.289 122.820 0.050 0.000 1.969 67 A HA -0.126 4.198 4.320 0.007 0.000 0.218 67 A C 2.244 179.862 177.584 0.056 0.000 1.169 67 A CA 1.400 53.462 52.037 0.041 0.000 0.635 67 A CB -0.382 18.630 19.000 0.021 0.000 0.810 67 A HN 0.574 nan 8.150 nan 0.000 0.445 68 R N -0.353 120.193 120.500 0.076 0.000 2.075 68 R HA 0.039 4.382 4.340 0.007 0.000 0.226 68 R C 1.905 178.373 176.300 0.281 0.000 1.114 68 R CA 1.567 57.750 56.100 0.139 0.000 0.972 68 R CB -0.401 29.983 30.300 0.140 0.000 0.869 68 R HN 0.790 nan 8.270 nan 0.000 0.437 69 I N -3.047 117.634 120.570 0.186 0.000 3.883 69 I HA 0.373 4.547 4.170 0.007 0.000 0.326 69 I C 0.553 176.723 176.117 0.088 0.000 1.283 69 I CA 0.275 61.657 61.300 0.137 0.000 1.161 69 I CB 0.496 38.560 38.000 0.107 0.000 1.012 69 I HN 0.141 nan 8.210 nan 0.000 0.421 70 G N 2.385 111.234 108.800 0.083 0.000 2.314 70 G HA2 -0.218 3.746 3.960 0.007 0.000 0.292 70 G HA3 -0.218 3.746 3.960 0.007 0.000 0.292 70 G C -0.166 174.745 174.900 0.017 0.000 1.059 70 G CA 0.144 45.272 45.100 0.048 0.000 0.982 70 G HN 0.418 nan 8.290 nan 0.000 0.505 71 K N -0.649 119.768 120.400 0.028 0.000 2.400 71 K HA 0.604 4.928 4.320 0.007 0.000 0.246 71 K C -2.584 174.040 176.600 0.040 0.000 0.995 71 K CA -2.157 54.129 56.287 -0.002 0.000 0.840 71 K CB 1.625 34.137 32.500 0.020 0.000 1.293 71 K HN -0.011 nan 8.250 nan 0.000 0.445 72 P HA 0.128 nan 4.420 nan 0.000 0.271 72 P C 0.088 177.460 177.300 0.120 0.000 1.216 72 P CA -0.006 63.139 63.100 0.076 0.000 0.776 72 P CB 0.636 32.383 31.700 0.078 0.000 0.881 73 A N 2.841 125.714 122.820 0.089 0.000 1.978 73 A HA -0.218 4.106 4.320 0.007 0.000 0.220 73 A C 1.818 179.450 177.584 0.081 0.000 1.170 73 A CA 1.658 53.742 52.037 0.079 0.000 0.636 73 A CB -0.946 18.090 19.000 0.061 0.000 0.810 73 A HN 0.534 nan 8.150 nan 0.000 0.448 74 E N -1.118 119.144 120.200 0.104 0.000 2.106 74 E HA -0.099 4.255 4.350 0.007 0.000 0.192 74 E C 1.566 178.163 176.600 -0.005 0.000 0.984 74 E CA 1.122 57.591 56.400 0.114 0.000 0.806 74 E CB -0.400 29.407 29.700 0.178 0.000 0.750 74 E HN 0.707 nan 8.360 nan 0.000 0.458 75 F N 0.381 120.275 119.950 -0.094 0.000 2.113 75 F HA -0.187 4.342 4.527 0.004 0.000 0.297 75 F C 1.973 177.666 175.800 -0.178 0.000 1.103 75 F CA 1.001 58.903 58.000 -0.162 0.000 1.248 75 F CB -0.269 38.682 39.000 -0.081 0.000 0.999 75 F HN -0.157 nan 8.300 nan 0.000 0.475 76 V N 0.439 120.363 119.914 0.016 0.000 2.332 76 V HA -0.344 3.780 4.120 0.007 0.000 0.248 76 V C 2.357 178.347 176.094 -0.174 0.000 1.055 76 V CA 2.169 64.430 62.300 -0.065 0.000 1.038 76 V CB -0.924 30.930 31.823 0.051 0.000 0.651 76 V HN 0.394 nan 8.190 nan 0.000 0.450 77 Q N 0.635 120.350 119.800 -0.142 0.000 2.096 77 Q HA -0.178 4.166 4.340 0.007 0.000 0.204 77 Q C 2.152 177.990 176.000 -0.271 0.000 0.982 77 Q CA 2.325 58.057 55.803 -0.117 0.000 0.850 77 Q CB -0.683 28.064 28.738 0.015 0.000 0.901 77 Q HN 0.594 nan 8.270 nan 0.000 0.422 78 A N -0.557 121.849 122.820 -0.691 0.000 1.883 78 A HA -0.173 4.151 4.320 0.007 0.000 0.217 78 A C 2.294 179.575 177.584 -0.505 0.000 1.186 78 A CA 1.841 53.291 52.037 -0.979 0.000 0.624 78 A CB -1.007 17.058 19.000 -1.559 0.000 0.822 78 A HN 0.284 nan 8.150 nan 0.000 0.444 79 V N 0.180 119.777 119.914 -0.527 0.000 2.287 79 V HA -0.287 3.837 4.120 0.007 0.000 0.248 79 V C 2.572 178.558 176.094 -0.180 0.000 1.053 79 V CA 2.074 64.168 62.300 -0.344 0.000 1.027 79 V CB -0.849 30.773 31.823 -0.335 0.000 0.646 79 V HN 0.577 nan 8.190 nan 0.000 0.447 80 L N -0.381 120.754 121.223 -0.148 0.000 2.083 80 L HA -0.186 4.158 4.340 0.007 0.000 0.209 80 L C 2.546 179.386 176.870 -0.050 0.000 1.083 80 L CA 1.615 56.409 54.840 -0.076 0.000 0.752 80 L CB -0.680 41.349 42.059 -0.051 0.000 0.899 80 L HN 0.390 nan 8.230 nan 0.000 0.433 81 E N -0.177 119.996 120.200 -0.044 0.000 2.265 81 E HA -0.238 4.116 4.350 0.007 0.000 0.196 81 E C 1.469 178.072 176.600 0.005 0.000 0.996 81 E CA 0.822 57.226 56.400 0.008 0.000 0.832 81 E CB 0.096 29.844 29.700 0.081 0.000 0.756 81 E HN 0.278 nan 8.360 nan 0.000 0.491 82 E N 0.127 120.312 120.200 -0.026 0.000 2.463 82 E HA 0.104 4.457 4.350 0.007 0.000 0.193 82 E C -0.748 175.847 176.600 -0.008 0.000 1.041 82 E CA -0.075 56.324 56.400 -0.001 0.000 0.879 82 E CB 0.565 30.259 29.700 -0.010 0.000 0.997 82 E HN -0.108 nan 8.360 nan 0.000 0.478 83 S N -0.267 115.414 115.700 -0.032 0.000 2.537 83 S HA 0.290 4.764 4.470 0.007 0.000 0.301 83 S C 0.480 175.052 174.600 -0.046 0.000 1.092 83 S CA -0.720 57.450 58.200 -0.050 0.000 1.048 83 S CB 1.619 64.785 63.200 -0.056 0.000 1.053 83 S HN 0.155 nan 8.310 nan 0.000 0.501 84 E N 0.985 121.147 120.200 -0.063 0.000 2.190 84 E HA 0.085 4.439 4.350 0.007 0.000 0.191 84 E C 0.270 176.840 176.600 -0.049 0.000 0.978 84 E CA 0.407 56.775 56.400 -0.055 0.000 0.839 84 E CB 0.465 30.123 29.700 -0.070 0.000 0.787 84 E HN 0.673 nan 8.360 nan 0.000 0.473 85 E N 0.216 120.382 120.200 -0.057 0.000 2.354 85 E HA 0.229 4.583 4.350 0.007 0.000 0.283 85 E C -1.706 174.866 176.600 -0.045 0.000 0.938 85 E CA -0.401 55.970 56.400 -0.048 0.000 0.777 85 E CB 2.034 31.703 29.700 -0.052 0.000 1.222 85 E HN -0.190 nan 8.360 nan 0.000 0.423 86 V N 5.939 125.833 119.914 -0.033 0.000 2.465 86 V HA 0.234 4.358 4.120 0.007 0.000 0.279 86 V C 0.822 176.902 176.094 -0.023 0.000 1.045 86 V CA -0.137 62.148 62.300 -0.025 0.000 0.938 86 V CB 1.269 33.082 31.823 -0.017 0.000 0.986 86 V HN 0.788 nan 8.190 nan 0.000 0.467 87 L N 4.462 125.673 121.223 -0.019 0.000 2.467 87 L HA 0.420 4.764 4.340 0.007 0.000 0.213 87 L C -0.098 176.759 176.870 -0.020 0.000 1.053 87 L CA 0.595 55.424 54.840 -0.017 0.000 0.847 87 L CB 0.340 42.390 42.059 -0.015 0.000 1.075 87 L HN 0.393 nan 8.230 nan 0.000 0.479 88 L N -0.035 121.172 121.223 -0.026 0.000 2.445 88 L HA 0.268 4.612 4.340 0.007 0.000 0.262 88 L C -1.009 175.814 176.870 -0.078 0.000 0.974 88 L CA -0.423 54.367 54.840 -0.084 0.000 0.822 88 L CB 2.307 44.252 42.059 -0.191 0.000 1.339 88 L HN -0.020 nan 8.230 nan 0.000 0.409 89 D N 0.514 120.878 120.400 -0.061 0.000 2.513 89 D HA 0.212 4.856 4.640 0.007 0.000 0.222 89 D C -0.442 175.887 176.300 0.049 0.000 1.210 89 D CA 0.005 53.999 54.000 -0.010 0.000 0.825 89 D CB 0.531 41.342 40.800 0.018 0.000 1.037 89 D HN 0.132 nan 8.370 nan 0.000 0.506 90 F N 1.032 120.839 119.950 -0.237 0.000 2.635 90 F HA 0.411 4.942 4.527 0.006 0.000 0.314 90 F C -2.320 173.220 175.800 -0.433 0.000 1.119 90 F CA -1.760 56.096 58.000 -0.241 0.000 1.000 90 F CB 2.038 40.955 39.000 -0.138 0.000 1.278 90 F HN -0.327 nan 8.300 nan 0.000 0.446 91 P HA 0.141 nan 4.420 nan 0.000 0.253 91 P C -0.904 176.137 177.300 -0.432 0.000 1.260 91 P CA 0.601 62.917 63.100 -1.307 0.000 0.800 91 P CB -0.248 30.774 31.700 -1.130 0.000 1.162 92 F N -2.162 117.665 119.950 -0.205 0.000 2.643 92 F HA 0.610 5.141 4.527 0.006 0.000 0.314 92 F C -1.078 174.705 175.800 -0.029 0.000 1.096 92 F CA -2.117 55.832 58.000 -0.085 0.000 0.953 92 F CB 0.643 39.592 39.000 -0.084 0.000 1.345 92 F HN -0.380 nan 8.300 nan 0.000 0.468 93 L N 3.356 124.741 121.223 0.270 0.000 2.287 93 L HA 0.551 4.895 4.340 0.007 0.000 0.280 93 L C -1.281 175.713 176.870 0.207 0.000 1.055 93 L CA -0.667 54.270 54.840 0.161 0.000 0.863 93 L CB 0.462 42.595 42.059 0.122 0.000 1.245 93 L HN 0.702 nan 8.230 nan 0.000 0.432 94 L N 6.848 128.193 121.223 0.202 0.000 2.282 94 L HA 0.757 5.101 4.340 0.007 0.000 0.288 94 L C -0.486 176.410 176.870 0.043 0.000 1.033 94 L CA -0.216 54.722 54.840 0.163 0.000 0.807 94 L CB 1.504 43.714 42.059 0.253 0.000 1.209 94 L HN 0.476 nan 8.230 nan 0.000 0.423 95 V N 1.891 121.800 119.914 -0.009 0.000 3.130 95 V HA 0.685 4.809 4.120 0.007 0.000 0.310 95 V C -0.807 175.221 176.094 -0.110 0.000 1.158 95 V CA -1.200 61.069 62.300 -0.051 0.000 1.029 95 V CB 1.815 33.608 31.823 -0.051 0.000 1.057 95 V HN 0.737 nan 8.190 nan 0.000 0.436 96 K N 2.576 122.900 120.400 -0.126 0.000 2.267 96 K HA 0.770 5.094 4.320 0.007 0.000 0.282 96 K C -0.011 176.464 176.600 -0.208 0.000 1.078 96 K CA 0.504 56.674 56.287 -0.195 0.000 0.903 96 K CB 0.474 32.875 32.500 -0.164 0.000 1.111 96 K HN 1.335 nan 8.250 nan 0.000 0.475 97 A N 4.427 127.064 122.820 -0.306 0.000 2.322 97 A HA 0.226 4.550 4.320 0.007 0.000 0.269 97 A C 0.534 177.956 177.584 -0.271 0.000 1.094 97 A CA -0.360 51.514 52.037 -0.272 0.000 0.807 97 A CB 0.401 19.176 19.000 -0.374 0.000 1.047 97 A HN 0.928 nan 8.150 nan 0.000 0.487 98 K N 0.654 121.003 120.400 -0.084 0.000 2.147 98 K HA -0.155 4.169 4.320 0.007 0.000 0.205 98 K C 1.270 177.876 176.600 0.009 0.000 1.049 98 K CA 1.991 58.262 56.287 -0.027 0.000 0.936 98 K CB -0.399 32.123 32.500 0.037 0.000 0.722 98 K HN 0.862 nan 8.250 nan 0.000 0.446 99 F N -1.305 118.618 119.950 -0.045 0.000 2.407 99 F HA 0.154 4.686 4.527 0.009 0.000 0.299 99 F C 1.266 177.049 175.800 -0.029 0.000 1.097 99 F CA 0.831 58.821 58.000 -0.016 0.000 1.422 99 F CB -0.070 38.935 39.000 0.008 0.000 1.067 99 F HN 0.071 nan 8.300 nan 0.000 0.539 100 G N -0.009 108.347 108.800 -0.739 0.000 2.705 100 G HA2 -0.212 3.751 3.960 0.007 0.000 0.193 100 G HA3 -0.212 3.751 3.960 0.007 0.000 0.193 100 G C -0.395 173.686 174.900 -1.366 0.000 1.015 100 G CA -0.233 44.399 45.100 -0.781 0.000 0.743 100 G HN 0.473 nan 8.290 nan 0.000 0.476 101 N N 1.196 119.012 118.700 -1.473 0.000 2.497 101 N HA 0.407 5.150 4.740 0.007 0.000 0.268 101 N C 0.321 175.412 175.510 -0.697 0.000 1.171 101 N CA 0.114 52.531 53.050 -1.056 0.000 0.948 101 N CB 1.280 39.455 38.487 -0.521 0.000 1.069 101 N HN 0.158 nan 8.380 nan 0.000 0.460 102 V N 4.273 123.891 119.914 -0.493 0.000 2.439 102 V HA 0.241 4.365 4.120 0.007 0.000 0.271 102 V C 0.261 176.210 176.094 -0.243 0.000 1.040 102 V CA -0.183 61.936 62.300 -0.302 0.000 1.002 102 V CB -1.007 30.688 31.823 -0.214 0.000 1.000 102 V HN 0.926 nan 8.190 nan 0.000 0.477 103 C N 3.263 122.453 119.300 -0.183 0.000 3.312 103 C HA 0.702 5.166 4.460 0.007 0.000 0.332 103 C C -0.595 174.358 174.990 -0.062 0.000 1.340 103 C CA -1.041 57.898 59.018 -0.131 0.000 1.265 103 C CB 0.876 28.561 27.740 -0.093 0.000 1.563 103 C HN 0.449 nan 8.230 nan 0.000 0.471 104 V N 3.206 123.089 119.914 -0.051 0.000 2.555 104 V HA 0.306 4.430 4.120 0.007 0.000 0.286 104 V C 0.537 176.662 176.094 0.052 0.000 1.044 104 V CA 0.783 63.085 62.300 0.004 0.000 1.026 104 V CB 0.598 32.376 31.823 -0.074 0.000 0.981 104 V HN 1.039 nan 8.190 nan 0.000 0.480 105 N N 3.107 121.854 118.700 0.079 0.000 2.782 105 N HA -0.263 4.481 4.740 0.007 0.000 0.251 105 N C 0.811 176.318 175.510 -0.005 0.000 1.101 105 N CA 1.395 54.483 53.050 0.064 0.000 0.764 105 N CB -1.368 37.251 38.487 0.220 0.000 1.122 105 N HN 1.541 nan 8.380 nan 0.000 0.561 106 A N -1.793 121.034 122.820 0.011 0.000 2.816 106 A HA 0.002 4.326 4.320 0.007 0.000 0.270 106 A C 1.755 179.464 177.584 0.208 0.000 1.413 106 A CA 2.012 54.077 52.037 0.048 0.000 0.866 106 A CB -1.868 17.129 19.000 -0.005 0.000 1.032 106 A HN 2.051 nan 8.150 nan 0.000 0.642 107 G N -2.298 106.613 108.800 0.185 0.000 2.155 107 G HA2 -0.262 3.702 3.960 0.007 0.000 0.257 107 G HA3 -0.262 3.702 3.960 0.007 0.000 0.257 107 G C 0.124 175.067 174.900 0.072 0.000 0.983 107 G CA 0.453 45.673 45.100 0.200 0.000 0.676 107 G HN 1.484 nan 8.290 nan 0.000 0.528 108 I N 0.825 121.420 120.570 0.041 0.000 2.441 108 I HA 0.313 4.487 4.170 0.007 0.000 0.287 108 I C -0.161 176.032 176.117 0.127 0.000 1.049 108 I CA -0.295 61.010 61.300 0.009 0.000 1.381 108 I CB 1.060 38.964 38.000 -0.159 0.000 1.409 108 I HN -0.017 nan 8.210 nan 0.000 0.523 109 D N 4.609 125.082 120.400 0.121 0.000 2.498 109 D HA 0.470 5.114 4.640 0.007 0.000 0.247 109 D C -0.113 176.278 176.300 0.152 0.000 1.070 109 D CA -0.390 53.690 54.000 0.134 0.000 0.842 109 D CB 2.338 43.177 40.800 0.065 0.000 1.361 109 D HN 0.602 nan 8.370 nan 0.000 0.484 110 A N 2.100 124.998 122.820 0.129 0.000 2.430 110 A HA 0.286 4.610 4.320 0.007 0.000 0.243 110 A C 0.463 178.062 177.584 0.024 0.000 1.254 110 A CA -0.102 51.983 52.037 0.080 0.000 0.914 110 A CB 0.302 19.311 19.000 0.015 0.000 0.998 110 A HN 0.307 nan 8.150 nan 0.000 0.515 111 S N 0.566 116.278 115.700 0.020 0.000 2.651 111 S HA 0.433 4.907 4.470 0.007 0.000 0.291 111 S C 0.419 175.027 174.600 0.014 0.000 1.141 111 S CA -0.612 57.592 58.200 0.006 0.000 1.027 111 S CB 0.675 63.873 63.200 -0.004 0.000 1.043 111 S HN 0.459 nan 8.310 nan 0.000 0.530 112 N N -0.535 118.170 118.700 0.008 0.000 2.741 112 N HA -0.146 4.598 4.740 0.007 0.000 0.251 112 N C -0.441 175.077 175.510 0.013 0.000 1.112 112 N CA 1.205 54.260 53.050 0.009 0.000 0.750 112 N CB -1.743 36.748 38.487 0.006 0.000 1.119 112 N HN 0.553 nan 8.380 nan 0.000 0.561 113 V N -3.998 115.927 119.914 0.018 0.000 3.158 113 V HA 0.681 4.804 4.120 0.007 0.000 0.311 113 V C 0.429 176.536 176.094 0.022 0.000 1.181 113 V CA -1.141 61.172 62.300 0.023 0.000 1.054 113 V CB 1.844 33.687 31.823 0.033 0.000 1.085 113 V HN -0.038 nan 8.190 nan 0.000 0.446 114 E N 0.813 121.027 120.200 0.024 0.000 2.415 114 E HA 0.207 4.561 4.350 0.007 0.000 0.262 114 E C 0.033 176.649 176.600 0.026 0.000 1.038 114 E CA 0.144 56.557 56.400 0.022 0.000 0.921 114 E CB 0.343 30.055 29.700 0.022 0.000 0.950 114 E HN 0.822 nan 8.360 nan 0.000 0.438 115 E N 0.907 121.119 120.200 0.021 0.000 2.529 115 E HA 0.000 4.354 4.350 0.007 0.000 0.259 115 E C 0.686 177.305 176.600 0.032 0.000 0.966 115 E CA 0.955 57.368 56.400 0.022 0.000 0.937 115 E CB -0.012 29.697 29.700 0.015 0.000 0.923 115 E HN 0.688 nan 8.360 nan 0.000 0.468 116 G N 2.897 111.723 108.800 0.042 0.000 2.176 116 G HA2 -0.247 3.717 3.960 0.007 0.000 0.253 116 G HA3 -0.247 3.717 3.960 0.007 0.000 0.253 116 G C 0.073 175.022 174.900 0.083 0.000 0.979 116 G CA 0.239 45.375 45.100 0.059 0.000 0.641 116 G HN 0.550 nan 8.290 nan 0.000 0.530 117 S N -0.460 115.288 115.700 0.079 0.000 2.621 117 S HA 0.865 5.339 4.470 0.007 0.000 0.302 117 S C -0.320 174.349 174.600 0.116 0.000 1.093 117 S CA -0.226 58.032 58.200 0.097 0.000 1.017 117 S CB 1.839 65.081 63.200 0.069 0.000 1.077 117 S HN 1.335 nan 8.310 nan 0.000 0.517 118 L N 0.117 121.422 121.223 0.138 0.000 2.388 118 L HA 0.828 5.172 4.340 0.007 0.000 0.264 118 L C -1.235 175.693 176.870 0.098 0.000 0.998 118 L CA -0.925 53.997 54.840 0.136 0.000 0.817 118 L CB 0.894 43.048 42.059 0.158 0.000 1.338 118 L HN 0.442 nan 8.230 nan 0.000 0.414 119 L N 3.113 124.381 121.223 0.074 0.000 2.262 119 L HA 0.576 4.920 4.340 0.007 0.000 0.288 119 L C -0.583 176.296 176.870 0.014 0.000 1.035 119 L CA -0.165 54.699 54.840 0.040 0.000 0.820 119 L CB 0.837 42.913 42.059 0.027 0.000 1.204 119 L HN 0.651 nan 8.230 nan 0.000 0.424 120 L N 7.008 128.234 121.223 0.005 0.000 2.436 120 L HA 0.426 4.770 4.340 0.007 0.000 0.265 120 L C -1.807 175.011 176.870 -0.087 0.000 1.168 120 L CA -1.828 52.997 54.840 -0.025 0.000 0.815 120 L CB 0.463 42.526 42.059 0.006 0.000 1.109 120 L HN 0.492 nan 8.230 nan 0.000 0.462 121 P HA 0.168 nan 4.420 nan 0.000 0.272 121 P C -2.638 174.485 177.300 -0.295 0.000 1.240 121 P CA -1.555 61.321 63.100 -0.374 0.000 0.791 121 P CB -0.306 30.898 31.700 -0.827 0.000 0.978 122 P HA 0.128 nan 4.420 nan 0.000 0.269 122 P C 1.116 178.338 177.300 -0.131 0.000 1.209 122 P CA 0.144 63.141 63.100 -0.172 0.000 0.776 122 P CB 0.269 31.883 31.700 -0.143 0.000 0.876 123 L N 0.718 121.916 121.223 -0.041 0.000 2.141 123 L HA -0.067 4.277 4.340 0.007 0.000 0.209 123 L C 0.880 177.783 176.870 0.055 0.000 1.094 123 L CA 1.610 56.460 54.840 0.017 0.000 0.763 123 L CB -0.216 41.854 42.059 0.019 0.000 0.908 123 L HN 0.422 nan 8.230 nan 0.000 0.437 124 D N -1.788 118.634 120.400 0.036 0.000 2.472 124 D HA 0.168 4.812 4.640 0.007 0.000 0.248 124 D C -2.021 174.308 176.300 0.049 0.000 1.271 124 D CA -1.664 52.375 54.000 0.064 0.000 0.888 124 D CB 1.165 41.994 40.800 0.049 0.000 1.337 124 D HN -0.207 nan 8.370 nan 0.000 0.526 125 P HA -0.064 nan 4.420 nan 0.000 0.216 125 P C 0.872 178.199 177.300 0.046 0.000 1.150 125 P CA 0.773 63.898 63.100 0.042 0.000 0.837 125 P CB 0.516 32.260 31.700 0.073 0.000 0.786 126 D N -0.764 119.674 120.400 0.063 0.000 2.117 126 D HA -0.096 4.548 4.640 0.007 0.000 0.197 126 D C 2.273 178.586 176.300 0.022 0.000 0.987 126 D CA 1.659 55.681 54.000 0.037 0.000 0.829 126 D CB -1.089 39.734 40.800 0.039 0.000 0.961 126 D HN 0.131 nan 8.370 nan 0.000 0.460 127 G N 0.134 108.949 108.800 0.026 0.000 2.418 127 G HA2 -0.238 3.726 3.960 0.007 0.000 0.217 127 G HA3 -0.238 3.726 3.960 0.007 0.000 0.217 127 G C 1.863 176.766 174.900 0.006 0.000 1.158 127 G CA 1.094 46.203 45.100 0.014 0.000 0.771 127 G HN 0.236 nan 8.290 nan 0.000 0.545 128 S N 1.139 116.843 115.700 0.006 0.000 2.368 128 S HA -0.033 4.441 4.470 0.007 0.000 0.225 128 S C 2.801 177.397 174.600 -0.006 0.000 1.030 128 S CA 1.234 59.432 58.200 -0.002 0.000 0.999 128 S CB -0.431 62.765 63.200 -0.007 0.000 0.844 128 S HN 0.596 nan 8.310 nan 0.000 0.459 129 A N 1.391 124.209 122.820 -0.003 0.000 1.902 129 A HA -0.182 4.142 4.320 0.007 0.000 0.217 129 A C 2.059 179.632 177.584 -0.020 0.000 1.181 129 A CA 1.800 53.830 52.037 -0.011 0.000 0.623 129 A CB -0.636 18.361 19.000 -0.006 0.000 0.818 129 A HN 0.607 nan 8.150 nan 0.000 0.443 130 E N -0.130 120.062 120.200 -0.014 0.000 2.077 130 E HA -0.211 4.143 4.350 0.007 0.000 0.193 130 E C 1.963 178.550 176.600 -0.022 0.000 0.989 130 E CA 1.428 57.817 56.400 -0.019 0.000 0.800 130 E CB -0.101 29.593 29.700 -0.010 0.000 0.746 130 E HN 0.624 nan 8.360 nan 0.000 0.452 131 K N 0.099 120.490 120.400 -0.015 0.000 2.057 131 K HA -0.147 4.176 4.320 0.007 0.000 0.206 131 K C 2.190 178.778 176.600 -0.021 0.000 1.050 131 K CA 0.901 57.179 56.287 -0.015 0.000 0.935 131 K CB -0.150 32.345 32.500 -0.008 0.000 0.715 131 K HN 0.118 nan 8.250 nan 0.000 0.439 132 L N 1.706 122.915 121.223 -0.024 0.000 2.046 132 L HA -0.153 4.191 4.340 0.007 0.000 0.208 132 L C 2.366 179.200 176.870 -0.060 0.000 1.077 132 L CA 1.620 56.441 54.840 -0.031 0.000 0.747 132 L CB -0.485 41.559 42.059 -0.025 0.000 0.896 132 L HN 0.064 nan 8.230 nan 0.000 0.432 133 R N -0.807 119.651 120.500 -0.069 0.000 2.083 133 R HA -0.252 4.092 4.340 0.007 0.000 0.237 133 R C 2.453 178.703 176.300 -0.083 0.000 1.137 133 R CA 1.749 57.791 56.100 -0.097 0.000 0.951 133 R CB -0.270 29.983 30.300 -0.078 0.000 0.851 133 R HN 0.227 nan 8.270 nan 0.000 0.434 134 R N 0.723 121.191 120.500 -0.053 0.000 2.081 134 R HA -0.036 4.308 4.340 0.007 0.000 0.235 134 R C 2.263 178.541 176.300 -0.036 0.000 1.131 134 R CA 1.593 57.669 56.100 -0.040 0.000 0.960 134 R CB -0.430 29.854 30.300 -0.026 0.000 0.856 134 R HN 0.178 nan 8.270 nan 0.000 0.436 135 R N 0.180 120.662 120.500 -0.031 0.000 2.083 135 R HA -0.094 4.250 4.340 0.007 0.000 0.237 135 R C 2.358 178.644 176.300 -0.024 0.000 1.137 135 R CA 1.915 58.003 56.100 -0.019 0.000 0.951 135 R CB -0.649 29.645 30.300 -0.009 0.000 0.851 135 R HN 0.347 nan 8.270 nan 0.000 0.434 136 I N 0.836 121.371 120.570 -0.058 0.000 2.208 136 I HA -0.319 3.855 4.170 0.007 0.000 0.245 136 I C 2.460 178.537 176.117 -0.067 0.000 1.097 136 I CA 0.883 62.131 61.300 -0.088 0.000 1.363 136 I CB -0.320 37.521 38.000 -0.266 0.000 1.051 136 I HN 0.108 nan 8.210 nan 0.000 0.413 137 L N 1.000 122.180 121.223 -0.072 0.000 2.012 137 L HA -0.238 4.106 4.340 0.007 0.000 0.210 137 L C 2.363 179.222 176.870 -0.018 0.000 1.073 137 L CA 1.953 56.766 54.840 -0.045 0.000 0.748 137 L CB -0.674 41.358 42.059 -0.045 0.000 0.891 137 L HN 0.205 nan 8.230 nan 0.000 0.431 138 E N -0.666 119.526 120.200 -0.014 0.000 2.118 138 E HA -0.233 4.121 4.350 0.007 0.000 0.195 138 E C 2.237 178.843 176.600 0.009 0.000 0.992 138 E CA 1.627 58.026 56.400 -0.002 0.000 0.804 138 E CB -0.253 29.446 29.700 -0.002 0.000 0.741 138 E HN 0.523 nan 8.360 nan 0.000 0.458 139 L N -0.070 121.163 121.223 0.016 0.000 2.179 139 L HA -0.055 4.289 4.340 0.007 0.000 0.208 139 L C 2.457 179.355 176.870 0.046 0.000 1.096 139 L CA 1.449 56.309 54.840 0.034 0.000 0.779 139 L CB -0.009 42.080 42.059 0.050 0.000 0.922 139 L HN 0.276 nan 8.230 nan 0.000 0.443 140 T N -6.043 108.539 114.554 0.047 0.000 2.986 140 T HA 0.265 4.619 4.350 0.007 0.000 0.264 140 T C 1.422 176.150 174.700 0.046 0.000 0.964 140 T CA 0.496 62.636 62.100 0.067 0.000 0.895 140 T CB 0.996 69.940 68.868 0.127 0.000 1.163 140 T HN 0.302 nan 8.240 nan 0.000 0.517 141 G N 2.038 110.852 108.800 0.023 0.000 2.189 141 G HA2 -0.226 3.738 3.960 0.007 0.000 0.267 141 G HA3 -0.226 3.738 3.960 0.007 0.000 0.267 141 G C -0.058 174.848 174.900 0.010 0.000 0.975 141 G CA 0.316 45.424 45.100 0.014 0.000 0.644 141 G HN 0.643 nan 8.290 nan 0.000 0.537 142 K N 0.311 120.716 120.400 0.008 0.000 2.138 142 K HA 0.510 4.834 4.320 0.007 0.000 0.263 142 K C 0.393 176.960 176.600 -0.055 0.000 0.965 142 K CA -0.744 55.542 56.287 -0.001 0.000 0.868 142 K CB 1.238 33.765 32.500 0.045 0.000 1.083 142 K HN 0.301 nan 8.250 nan 0.000 0.443 143 R N 1.542 122.013 120.500 -0.047 0.000 2.230 143 R HA 0.223 4.567 4.340 0.007 0.000 0.337 143 R C 0.184 176.435 176.300 -0.083 0.000 1.063 143 R CA -0.518 55.544 56.100 -0.064 0.000 0.935 143 R CB 0.599 30.876 30.300 -0.038 0.000 1.121 143 R HN 0.432 nan 8.270 nan 0.000 0.486 144 V N -0.563 119.264 119.914 -0.146 0.000 2.881 144 V HA 0.841 4.965 4.120 0.007 0.000 0.316 144 V C 0.413 176.430 176.094 -0.127 0.000 1.070 144 V CA -0.827 61.373 62.300 -0.166 0.000 0.976 144 V CB 1.843 33.451 31.823 -0.358 0.000 1.038 144 V HN 0.634 nan 8.190 nan 0.000 0.446 145 G N 0.952 109.697 108.800 -0.091 0.000 2.425 145 G HA2 0.599 4.563 3.960 0.007 0.000 0.302 145 G HA3 0.599 4.563 3.960 0.007 0.000 0.302 145 G C -1.024 173.832 174.900 -0.073 0.000 1.159 145 G CA -0.626 44.433 45.100 -0.068 0.000 0.865 145 G HN 1.086 nan 8.290 nan 0.000 0.515 146 V N 2.124 122.004 119.914 -0.056 0.000 2.638 146 V HA 0.469 4.592 4.120 0.007 0.000 0.306 146 V C -0.363 175.719 176.094 -0.021 0.000 1.052 146 V CA -0.522 61.751 62.300 -0.044 0.000 0.885 146 V CB 1.654 33.446 31.823 -0.052 0.000 0.999 146 V HN 0.630 nan 8.190 nan 0.000 0.424 147 I N 5.314 125.879 120.570 -0.008 0.000 2.436 147 I HA 0.483 4.657 4.170 0.007 0.000 0.289 147 I C -0.874 175.250 176.117 0.013 0.000 1.010 147 I CA -0.661 60.642 61.300 0.006 0.000 1.098 147 I CB 2.004 40.011 38.000 0.012 0.000 1.266 147 I HN 0.331 nan 8.210 nan 0.000 0.434 148 I N 4.908 125.491 120.570 0.022 0.000 2.353 148 I HA 0.335 4.509 4.170 0.007 0.000 0.293 148 I C 0.574 176.720 176.117 0.049 0.000 0.992 148 I CA -0.258 61.057 61.300 0.026 0.000 1.268 148 I CB 1.259 39.270 38.000 0.019 0.000 1.387 148 I HN 0.582 nan 8.210 nan 0.000 0.478 149 T N 1.465 116.047 114.554 0.047 0.000 2.912 149 T HA 0.698 5.052 4.350 0.007 0.000 0.288 149 T C -0.840 173.908 174.700 0.080 0.000 1.030 149 T CA -0.725 61.419 62.100 0.073 0.000 1.020 149 T CB 2.761 71.659 68.868 0.050 0.000 1.056 149 T HN 0.471 nan 8.240 nan 0.000 0.480 150 D N 0.190 120.670 120.400 0.133 0.000 2.857 150 D HA 0.404 5.048 4.640 0.007 0.000 0.227 150 D C -0.773 175.634 176.300 0.178 0.000 1.192 150 D CA -0.257 53.819 54.000 0.126 0.000 0.857 150 D CB 2.352 43.229 40.800 0.128 0.000 1.645 150 D HN 0.595 nan 8.370 nan 0.000 0.482 151 T N 3.209 117.840 114.554 0.128 0.000 2.870 151 T HA 0.438 4.792 4.350 0.007 0.000 0.300 151 T C -0.293 174.507 174.700 0.165 0.000 0.989 151 T CA -0.261 61.920 62.100 0.135 0.000 1.139 151 T CB 0.121 69.028 68.868 0.065 0.000 0.920 151 T HN 0.254 nan 8.240 nan 0.000 0.537 152 N N 0.797 119.651 118.700 0.257 0.000 2.416 152 N HA 0.542 5.286 4.740 0.007 0.000 0.276 152 N C 0.274 175.885 175.510 0.168 0.000 1.261 152 N CA -0.700 52.445 53.050 0.159 0.000 0.790 152 N CB 1.516 40.017 38.487 0.023 0.000 1.554 152 N HN 0.638 nan 8.380 nan 0.000 0.481 153 G N -0.201 108.602 108.800 0.005 0.000 2.553 153 G HA2 0.579 4.543 3.960 0.007 0.000 0.278 153 G HA3 0.579 4.543 3.960 0.007 0.000 0.278 153 G C -0.299 174.599 174.900 -0.004 0.000 1.349 153 G CA -0.224 44.856 45.100 -0.033 0.000 1.037 153 G HN 0.647 nan 8.290 nan 0.000 0.508 154 R N -2.269 118.202 120.500 -0.048 0.000 2.734 154 R HA 0.320 4.664 4.340 0.007 0.000 0.271 154 R C -1.473 174.737 176.300 -0.150 0.000 1.021 154 R CA -0.656 55.421 56.100 -0.038 0.000 0.893 154 R CB 0.100 30.479 30.300 0.132 0.000 1.244 154 R HN 0.472 nan 8.270 nan 0.000 0.464 155 C N 2.057 121.196 119.300 -0.267 0.000 2.653 155 C HA 0.323 4.786 4.460 0.007 0.000 0.421 155 C C 0.776 175.446 174.990 -0.533 0.000 1.334 155 C CA 0.346 58.976 59.018 -0.646 0.000 1.885 155 C CB -1.799 25.275 27.740 -1.110 0.000 2.645 155 C HN 0.818 nan 8.230 nan 0.000 0.601 156 F N -0.513 119.462 119.950 0.043 0.000 2.571 156 F HA -0.172 4.359 4.527 0.007 0.000 0.515 156 F C 0.766 176.584 175.800 0.031 0.000 0.532 156 F CA 0.947 58.970 58.000 0.037 0.000 1.158 156 F CB -1.421 37.600 39.000 0.035 0.000 1.848 156 F HN 0.647 nan 8.300 nan 0.000 0.266 157 R N 0.439 121.016 120.500 0.129 0.000 2.686 157 R HA 0.680 5.024 4.340 0.007 0.000 0.286 157 R C 0.161 176.485 176.300 0.040 0.000 0.969 157 R CA -1.056 55.098 56.100 0.090 0.000 0.898 157 R CB 2.188 32.540 30.300 0.087 0.000 1.183 157 R HN 0.028 nan 8.270 nan 0.000 0.456 158 R N 0.501 121.021 120.500 0.033 0.000 2.649 158 R HA 0.475 4.819 4.340 0.007 0.000 0.270 158 R C 0.262 176.564 176.300 0.004 0.000 1.105 158 R CA 0.215 56.321 56.100 0.011 0.000 1.193 158 R CB 0.647 30.956 30.300 0.015 0.000 1.120 158 R HN 0.879 nan 8.270 nan 0.000 0.561 159 G N -0.442 108.352 108.800 -0.010 0.000 2.758 159 G HA2 -0.164 3.800 3.960 0.007 0.000 0.686 159 G HA3 -0.164 3.800 3.960 0.007 0.000 0.686 159 G C -0.475 174.421 174.900 -0.006 0.000 1.389 159 G CA -0.431 44.663 45.100 -0.010 0.000 0.845 159 G HN 0.667 nan 8.290 nan 0.000 0.572 160 V N -1.399 118.513 119.914 -0.004 0.000 2.850 160 V HA 0.964 5.087 4.120 0.007 0.000 0.315 160 V C 0.874 176.969 176.094 0.002 0.000 1.064 160 V CA 0.100 62.411 62.300 0.018 0.000 0.979 160 V CB 1.329 33.161 31.823 0.015 0.000 1.039 160 V HN 2.424 nan 8.190 nan 0.000 0.452 161 V N -0.652 119.266 119.914 0.007 0.000 3.181 161 V HA 0.983 5.107 4.120 0.007 0.000 0.308 161 V C 0.341 176.368 176.094 -0.111 0.000 1.214 161 V CA -0.193 62.045 62.300 -0.103 0.000 1.053 161 V CB 1.285 32.967 31.823 -0.235 0.000 1.069 161 V HN 1.447 nan 8.190 nan 0.000 0.441 162 G N 0.411 109.117 108.800 -0.157 0.000 2.432 162 G HA2 0.601 4.565 3.960 0.007 0.000 0.257 162 G HA3 0.601 4.565 3.960 0.007 0.000 0.257 162 G C -1.291 173.448 174.900 -0.268 0.000 1.238 162 G CA -0.182 44.862 45.100 -0.093 0.000 0.838 162 G HN 0.582 nan 8.290 nan 0.000 0.547 163 F N 0.418 120.392 119.950 0.040 0.000 2.577 163 F HA 0.608 5.139 4.527 0.005 0.000 0.318 163 F C 0.661 176.493 175.800 0.054 0.000 1.065 163 F CA -0.830 57.200 58.000 0.050 0.000 0.929 163 F CB 2.171 41.212 39.000 0.068 0.000 1.237 163 F HN 0.652 nan 8.300 nan 0.000 0.468 164 A N 2.134 125.093 122.820 0.231 0.000 2.440 164 A HA 0.460 4.784 4.320 0.007 0.000 0.251 164 A C 0.571 178.261 177.584 0.177 0.000 1.089 164 A CA -0.058 52.066 52.037 0.145 0.000 0.779 164 A CB -0.248 18.796 19.000 0.074 0.000 1.022 164 A HN 0.911 nan 8.150 nan 0.000 0.492 165 I N -0.266 120.407 120.570 0.171 0.000 4.403 165 I HA 0.534 4.708 4.170 0.007 0.000 0.331 165 I C 0.638 176.862 176.117 0.179 0.000 1.327 165 I CA 0.125 61.573 61.300 0.248 0.000 1.175 165 I CB 0.563 38.786 38.000 0.371 0.000 1.165 165 I HN 0.579 nan 8.210 nan 0.000 0.413 166 G N 1.901 110.757 108.800 0.093 0.000 2.719 166 G HA2 0.766 4.730 3.960 0.007 0.000 0.298 166 G HA3 0.766 4.730 3.960 0.007 0.000 0.298 166 G C -1.524 173.391 174.900 0.025 0.000 1.411 166 G CA -0.510 44.626 45.100 0.059 0.000 0.991 166 G HN 0.114 nan 8.290 nan 0.000 0.509 167 I N 0.438 121.013 120.570 0.009 0.000 2.722 167 I HA 0.669 4.843 4.170 0.007 0.000 0.295 167 I C -0.507 175.604 176.117 -0.010 0.000 1.161 167 I CA -0.914 60.383 61.300 -0.005 0.000 1.032 167 I CB 2.690 40.681 38.000 -0.017 0.000 1.244 167 I HN 0.496 nan 8.210 nan 0.000 0.421 168 S N 2.717 118.407 115.700 -0.018 0.000 2.603 168 S HA 0.615 5.088 4.470 0.007 0.000 0.274 168 S C 0.209 174.790 174.600 -0.032 0.000 1.168 168 S CA 0.332 58.518 58.200 -0.023 0.000 0.963 168 S CB 1.427 64.613 63.200 -0.024 0.000 1.078 168 S HN 1.272 nan 8.310 nan 0.000 0.477 169 G N 1.899 110.680 108.800 -0.031 0.000 2.159 169 G HA2 -0.198 3.766 3.960 0.007 0.000 0.256 169 G HA3 -0.198 3.766 3.960 0.007 0.000 0.256 169 G C 0.146 175.026 174.900 -0.034 0.000 0.977 169 G CA 0.490 45.569 45.100 -0.036 0.000 0.652 169 G HN 1.875 nan 8.290 nan 0.000 0.531 170 V N -3.221 116.676 119.914 -0.029 0.000 2.864 170 V HA 0.807 4.931 4.120 0.007 0.000 0.314 170 V C 0.395 176.474 176.094 -0.026 0.000 1.073 170 V CA -1.815 60.470 62.300 -0.026 0.000 0.956 170 V CB 1.640 33.451 31.823 -0.021 0.000 1.023 170 V HN 0.266 nan 8.190 nan 0.000 0.435 171 K N 2.169 122.553 120.400 -0.028 0.000 2.489 171 K HA 0.358 4.682 4.320 0.007 0.000 0.278 171 K C 1.282 177.869 176.600 -0.022 0.000 1.000 171 K CA 0.480 56.750 56.287 -0.029 0.000 1.012 171 K CB 1.198 33.675 32.500 -0.037 0.000 0.903 171 K HN 0.929 nan 8.250 nan 0.000 0.485 172 A N 4.505 127.311 122.820 -0.024 0.000 1.872 172 A HA -0.038 4.286 4.320 0.007 0.000 0.214 172 A C 0.630 178.211 177.584 -0.006 0.000 1.187 172 A CA 1.110 53.134 52.037 -0.021 0.000 0.614 172 A CB 0.099 19.078 19.000 -0.036 0.000 0.826 172 A HN 0.557 nan 8.150 nan 0.000 0.442 173 M N -0.817 118.778 119.600 -0.008 0.000 2.535 173 M HA 0.393 4.877 4.480 0.007 0.000 0.314 173 M C -0.549 175.739 176.300 -0.020 0.000 1.153 173 M CA -0.533 54.772 55.300 0.008 0.000 0.924 173 M CB 1.647 34.255 32.600 0.014 0.000 1.710 173 M HN 0.225 nan 8.290 nan 0.000 0.451 174 K N 1.552 121.946 120.400 -0.011 0.000 2.211 174 K HA 0.216 4.540 4.320 0.007 0.000 0.275 174 K C -0.965 175.516 176.600 -0.198 0.000 1.024 174 K CA -0.392 55.811 56.287 -0.140 0.000 0.887 174 K CB 0.907 33.321 32.500 -0.142 0.000 1.084 174 K HN 0.538 nan 8.250 nan 0.000 0.463 175 D N 3.942 124.174 120.400 -0.281 0.000 2.325 175 D HA 0.065 4.709 4.640 0.007 0.000 0.251 175 D C -0.422 175.648 176.300 -0.383 0.000 1.196 175 D CA -0.168 53.709 54.000 -0.206 0.000 0.866 175 D CB 0.419 41.135 40.800 -0.141 0.000 1.101 175 D HN 0.555 nan 8.370 nan 0.000 0.476 176 W N 3.335 124.636 121.300 0.002 0.000 3.127 176 W HA 0.340 5.004 4.660 0.006 0.000 0.344 176 W C 0.486 177.008 176.519 0.004 0.000 1.151 176 W CA -0.505 56.841 57.345 0.003 0.000 1.765 176 W CB 0.053 29.516 29.460 0.004 0.000 1.085 176 W HN 0.235 nan 8.180 nan 0.000 0.596 177 I N 1.511 122.163 120.570 0.136 0.000 2.683 177 I HA 0.115 4.289 4.170 0.007 0.000 0.286 177 I C 1.639 177.795 176.117 0.065 0.000 1.175 177 I CA 1.461 62.817 61.300 0.093 0.000 1.429 177 I CB 0.125 38.157 38.000 0.054 0.000 1.371 177 I HN 0.363 nan 8.210 nan 0.000 0.569 178 G N 4.721 113.564 108.800 0.070 0.000 2.234 178 G HA2 -0.230 3.734 3.960 0.007 0.000 0.260 178 G HA3 -0.230 3.734 3.960 0.007 0.000 0.260 178 G C 0.530 175.470 174.900 0.067 0.000 0.987 178 G CA -0.394 44.737 45.100 0.052 0.000 0.625 178 G HN 0.521 nan 8.290 nan 0.000 0.532 179 R N 0.413 120.981 120.500 0.113 0.000 2.531 179 R HA 0.540 4.884 4.340 0.007 0.000 0.273 179 R C 0.187 176.578 176.300 0.152 0.000 1.070 179 R CA -0.148 56.044 56.100 0.154 0.000 1.112 179 R CB 0.648 31.125 30.300 0.294 0.000 1.049 179 R HN 0.167 nan 8.270 nan 0.000 0.508 180 K N 1.453 121.929 120.400 0.127 0.000 2.203 180 K HA 0.185 4.509 4.320 0.007 0.000 0.251 180 K C -0.013 176.638 176.600 0.084 0.000 0.944 180 K CA -0.790 55.552 56.287 0.091 0.000 0.829 180 K CB 1.368 33.906 32.500 0.064 0.000 1.125 180 K HN 0.602 nan 8.250 nan 0.000 0.430 181 D N 0.398 120.836 120.400 0.064 0.000 2.398 181 D HA 0.020 4.664 4.640 0.007 0.000 0.264 181 D C 1.155 177.463 176.300 0.014 0.000 1.263 181 D CA -0.310 53.715 54.000 0.043 0.000 1.037 181 D CB 0.393 41.230 40.800 0.062 0.000 1.101 181 D HN 0.359 nan 8.370 nan 0.000 0.551 182 L N -1.585 119.615 121.223 -0.037 0.000 2.362 182 L HA -0.114 4.230 4.340 0.007 0.000 0.219 182 L C 0.944 177.578 176.870 -0.392 0.000 1.134 182 L CA 0.866 55.574 54.840 -0.221 0.000 0.807 182 L CB -0.463 41.395 42.059 -0.335 0.000 0.927 182 L HN 0.390 nan 8.230 nan 0.000 0.447 183 Y N -0.959 119.342 120.300 0.002 0.000 2.636 183 Y HA 0.330 4.884 4.550 0.006 0.000 0.260 183 Y C 1.594 177.499 175.900 0.007 0.000 1.177 183 Y CA 0.138 58.239 58.100 0.003 0.000 1.209 183 Y CB 0.586 39.045 38.460 -0.001 0.000 1.166 183 Y HN 0.133 nan 8.280 nan 0.000 0.531 184 G N 0.992 109.844 108.800 0.088 0.000 2.148 184 G HA2 -0.304 3.660 3.960 0.007 0.000 0.254 184 G HA3 -0.304 3.660 3.960 0.007 0.000 0.254 184 G C 0.259 175.203 174.900 0.072 0.000 0.981 184 G CA -0.198 44.942 45.100 0.066 0.000 0.670 184 G HN 0.355 nan 8.290 nan 0.000 0.528 185 R N 0.368 120.921 120.500 0.089 0.000 2.500 185 R HA 0.519 4.863 4.340 0.007 0.000 0.277 185 R C 0.201 176.538 176.300 0.061 0.000 1.026 185 R CA -0.709 55.433 56.100 0.070 0.000 1.058 185 R CB 1.055 31.397 30.300 0.070 0.000 1.078 185 R HN 0.436 nan 8.270 nan 0.000 0.509 186 E N 1.698 121.929 120.200 0.051 0.000 2.392 186 E HA 0.050 4.404 4.350 0.007 0.000 0.264 186 E C -0.281 176.348 176.600 0.049 0.000 1.024 186 E CA -0.087 56.345 56.400 0.054 0.000 0.903 186 E CB 0.645 30.372 29.700 0.046 0.000 0.963 186 E HN 0.219 nan 8.360 nan 0.000 0.432 187 L N 2.179 123.437 121.223 0.059 0.000 2.439 187 L HA 0.086 4.430 4.340 0.007 0.000 0.261 187 L C 1.495 178.384 176.870 0.032 0.000 1.153 187 L CA -0.255 54.608 54.840 0.037 0.000 0.808 187 L CB 0.621 42.706 42.059 0.043 0.000 1.126 187 L HN 0.616 nan 8.230 nan 0.000 0.460 188 E N 0.998 121.204 120.200 0.009 0.000 2.076 188 E HA -0.038 4.316 4.350 0.007 0.000 0.190 188 E C 0.231 176.842 176.600 0.019 0.000 0.979 188 E CA 0.447 56.853 56.400 0.010 0.000 0.807 188 E CB 0.161 29.859 29.700 -0.004 0.000 0.761 188 E HN 0.319 nan 8.360 nan 0.000 0.454 189 V N 2.053 121.967 119.914 -0.001 0.000 2.599 189 V HA -0.029 4.095 4.120 0.007 0.000 0.300 189 V C 1.565 177.722 176.094 0.104 0.000 1.034 189 V CA 1.056 63.366 62.300 0.017 0.000 1.115 189 V CB 1.064 32.834 31.823 -0.088 0.000 0.934 189 V HN 0.576 nan 8.190 nan 0.000 0.485 190 T N 1.923 116.548 114.554 0.118 0.000 3.045 190 T HA 0.167 4.521 4.350 0.007 0.000 0.239 190 T C 0.350 175.169 174.700 0.198 0.000 1.008 190 T CA 0.749 62.936 62.100 0.146 0.000 1.143 190 T CB 0.436 69.358 68.868 0.089 0.000 0.894 190 T HN 0.752 nan 8.240 nan 0.000 0.451 191 V N -0.463 119.559 119.914 0.180 0.000 2.760 191 V HA 0.700 4.824 4.120 0.007 0.000 0.309 191 V C -1.094 175.126 176.094 0.209 0.000 1.077 191 V CA -1.256 61.158 62.300 0.191 0.000 0.910 191 V CB 2.002 33.884 31.823 0.098 0.000 1.008 191 V HN 0.488 nan 8.190 nan 0.000 0.424 192 E N 2.955 123.325 120.200 0.283 0.000 2.166 192 E HA 0.382 4.736 4.350 0.007 0.000 0.275 192 E C -0.935 175.751 176.600 0.143 0.000 0.941 192 E CA -0.659 55.877 56.400 0.226 0.000 0.784 192 E CB 1.790 31.721 29.700 0.384 0.000 1.115 192 E HN 0.999 nan 8.360 nan 0.000 0.399 193 C N 7.142 126.501 119.300 0.099 0.000 2.262 193 C HA 0.152 4.615 4.460 0.007 0.000 0.413 193 C C 1.814 176.839 174.990 0.059 0.000 1.019 193 C CA -0.350 58.709 59.018 0.069 0.000 1.320 193 C CB -1.881 25.898 27.740 0.066 0.000 1.657 193 C HN 0.703 nan 8.230 nan 0.000 0.510 194 V N 3.905 123.852 119.914 0.055 0.000 2.490 194 V HA -0.042 4.082 4.120 0.007 0.000 0.250 194 V C 2.395 178.504 176.094 0.025 0.000 1.061 194 V CA 2.251 64.576 62.300 0.041 0.000 1.064 194 V CB -1.279 30.565 31.823 0.035 0.000 0.670 194 V HN 0.768 nan 8.190 nan 0.000 0.461 195 A N 0.530 123.362 122.820 0.020 0.000 1.902 195 A HA -0.215 4.109 4.320 0.007 0.000 0.217 195 A C 1.952 179.553 177.584 0.028 0.000 1.181 195 A CA 2.062 54.109 52.037 0.017 0.000 0.623 195 A CB -0.803 18.200 19.000 0.006 0.000 0.818 195 A HN 0.568 nan 8.150 nan 0.000 0.443 196 D N -0.470 119.953 120.400 0.038 0.000 2.183 196 D HA -0.068 4.576 4.640 0.007 0.000 0.203 196 D C 1.916 178.209 176.300 -0.011 0.000 0.969 196 D CA 1.072 55.092 54.000 0.033 0.000 0.842 196 D CB -0.266 40.586 40.800 0.087 0.000 0.957 196 D HN 0.647 nan 8.370 nan 0.000 0.484 197 E N 0.115 120.319 120.200 0.007 0.000 2.106 197 E HA -0.074 4.280 4.350 0.007 0.000 0.192 197 E C 2.234 178.847 176.600 0.020 0.000 0.984 197 E CA 0.416 56.817 56.400 0.002 0.000 0.806 197 E CB 0.106 29.810 29.700 0.007 0.000 0.750 197 E HN 0.306 nan 8.360 nan 0.000 0.458 198 I N 1.181 121.765 120.570 0.024 0.000 2.202 198 I HA -0.237 3.937 4.170 0.007 0.000 0.242 198 I C 2.585 178.739 176.117 0.063 0.000 1.091 198 I CA 0.870 62.198 61.300 0.046 0.000 1.368 198 I CB -0.316 37.701 38.000 0.027 0.000 1.058 198 I HN 0.064 nan 8.210 nan 0.000 0.410 199 A N 0.911 123.749 122.820 0.030 0.000 1.908 199 A HA -0.222 4.102 4.320 0.007 0.000 0.218 199 A C 2.552 180.132 177.584 -0.008 0.000 1.181 199 A CA 2.078 54.125 52.037 0.017 0.000 0.627 199 A CB -0.921 18.092 19.000 0.021 0.000 0.818 199 A HN 0.441 nan 8.150 nan 0.000 0.445 200 A N -1.411 121.387 122.820 -0.037 0.000 1.877 200 A HA -0.068 4.256 4.320 0.007 0.000 0.216 200 A C 2.079 179.674 177.584 0.019 0.000 1.186 200 A CA 1.715 53.710 52.037 -0.070 0.000 0.620 200 A CB -0.729 18.208 19.000 -0.105 0.000 0.822 200 A HN 0.599 nan 8.150 nan 0.000 0.443 201 F N 0.631 120.542 119.950 -0.065 0.000 2.146 201 F HA 0.010 4.542 4.527 0.008 0.000 0.298 201 F C 2.605 178.383 175.800 -0.038 0.000 1.096 201 F CA 0.947 58.921 58.000 -0.044 0.000 1.275 201 F CB -0.436 38.545 39.000 -0.032 0.000 1.008 201 F HN 0.247 nan 8.300 nan 0.000 0.480 202 A N 0.057 122.910 122.820 0.055 0.000 1.940 202 A HA -0.278 4.046 4.320 0.007 0.000 0.219 202 A C 2.263 179.792 177.584 -0.092 0.000 1.176 202 A CA 1.888 53.905 52.037 -0.033 0.000 0.631 202 A CB -1.256 17.749 19.000 0.008 0.000 0.814 202 A HN 0.575 nan 8.150 nan 0.000 0.446 203 N N 0.035 118.691 118.700 -0.074 0.000 2.149 203 N HA -0.161 4.582 4.740 0.007 0.000 0.188 203 N C 1.786 177.227 175.510 -0.115 0.000 1.019 203 N CA 1.468 54.472 53.050 -0.075 0.000 0.857 203 N CB -0.195 38.256 38.487 -0.059 0.000 0.997 203 N HN 0.405 nan 8.380 nan 0.000 0.426 204 L N 1.191 122.305 121.223 -0.183 0.000 2.042 204 L HA -0.145 4.199 4.340 0.007 0.000 0.210 204 L C 1.944 178.687 176.870 -0.211 0.000 1.076 204 L CA 1.403 56.110 54.840 -0.222 0.000 0.749 204 L CB -0.956 40.895 42.059 -0.346 0.000 0.893 204 L HN 0.178 nan 8.230 nan 0.000 0.432 205 L N -0.997 120.082 121.223 -0.239 0.000 2.240 205 L HA -0.093 4.251 4.340 0.007 0.000 0.211 205 L C 2.602 179.417 176.870 -0.093 0.000 1.106 205 L CA 1.238 55.981 54.840 -0.162 0.000 0.793 205 L CB -0.515 41.451 42.059 -0.155 0.000 0.927 205 L HN 0.186 nan 8.230 nan 0.000 0.446 206 M N -1.215 118.336 119.600 -0.083 0.000 2.132 206 M HA 0.111 4.595 4.480 0.007 0.000 0.263 206 M C 1.219 177.493 176.300 -0.044 0.000 1.065 206 M CA 1.056 56.326 55.300 -0.050 0.000 1.122 206 M CB -0.504 32.072 32.600 -0.040 0.000 1.365 206 M HN 0.346 nan 8.290 nan 0.000 0.411 207 G N 0.306 109.074 108.800 -0.053 0.000 2.796 207 G HA2 -0.181 3.783 3.960 0.007 0.000 0.571 207 G HA3 -0.181 3.783 3.960 0.007 0.000 0.571 207 G C -0.162 174.721 174.900 -0.029 0.000 1.370 207 G CA -0.427 44.648 45.100 -0.042 0.000 0.856 207 G HN 0.410 nan 8.290 nan 0.000 0.538 208 E N 0.148 120.333 120.200 -0.023 0.000 2.526 208 E HA 0.287 4.641 4.350 0.007 0.000 0.208 208 E C 1.373 177.966 176.600 -0.012 0.000 0.997 208 E CA 0.965 57.355 56.400 -0.015 0.000 0.961 208 E CB 0.994 30.685 29.700 -0.016 0.000 1.030 208 E HN 0.859 nan 8.360 nan 0.000 0.483 209 G N -0.129 108.663 108.800 -0.014 0.000 3.392 209 G HA2 0.360 4.324 3.960 0.007 0.000 0.185 209 G HA3 0.360 4.324 3.960 0.007 0.000 0.185 209 G C 0.635 175.529 174.900 -0.009 0.000 1.206 209 G CA 0.151 45.244 45.100 -0.011 0.000 0.776 209 G HN 0.082 nan 8.290 nan 0.000 0.697 210 G N -0.042 108.753 108.800 -0.009 0.000 3.523 210 G HA2 0.278 4.242 3.960 0.007 0.000 0.270 210 G HA3 0.278 4.242 3.960 0.007 0.000 0.270 210 G C 0.488 175.384 174.900 -0.007 0.000 1.134 210 G CA 0.252 45.349 45.100 -0.006 0.000 0.825 210 G HN 0.313 nan 8.290 nan 0.000 0.534 211 D N 1.225 121.619 120.400 -0.009 0.000 2.264 211 D HA 0.001 4.645 4.640 0.007 0.000 0.208 211 D C 2.078 178.374 176.300 -0.006 0.000 0.966 211 D CA 1.256 55.250 54.000 -0.009 0.000 0.864 211 D CB 0.073 40.864 40.800 -0.014 0.000 0.933 211 D HN 0.427 nan 8.370 nan 0.000 0.499 212 G N 1.112 109.909 108.800 -0.005 0.000 2.182 212 G HA2 -0.279 3.685 3.960 0.007 0.000 0.248 212 G HA3 -0.279 3.685 3.960 0.007 0.000 0.248 212 G C 0.197 175.096 174.900 -0.001 0.000 1.042 212 G CA -0.118 44.981 45.100 -0.002 0.000 0.775 212 G HN 0.373 nan 8.290 nan 0.000 0.501 213 I N 1.217 121.784 120.570 -0.005 0.000 2.460 213 I HA 0.265 4.438 4.170 0.007 0.000 0.277 213 I C -1.461 174.651 176.117 -0.008 0.000 1.057 213 I CA -2.123 59.174 61.300 -0.005 0.000 1.179 213 I CB 1.976 39.970 38.000 -0.010 0.000 1.329 213 I HN -0.036 nan 8.210 nan 0.000 0.478 214 P HA 0.298 nan 4.420 nan 0.000 0.268 214 P C -0.129 177.171 177.300 -0.000 0.000 1.329 214 P CA 0.163 63.262 63.100 -0.002 0.000 0.899 214 P CB 0.942 32.644 31.700 0.003 0.000 1.378 215 A N -0.536 122.282 122.820 -0.003 0.000 2.547 215 A HA 0.653 4.977 4.320 0.007 0.000 0.297 215 A C -1.414 176.152 177.584 -0.029 0.000 1.056 215 A CA -0.511 51.524 52.037 -0.004 0.000 0.688 215 A CB 1.834 20.845 19.000 0.018 0.000 1.282 215 A HN -0.138 nan 8.150 nan 0.000 0.400 216 V N 1.361 121.243 119.914 -0.053 0.000 2.841 216 V HA 0.568 4.692 4.120 0.007 0.000 0.310 216 V C -0.663 175.320 176.094 -0.186 0.000 1.090 216 V CA -0.608 61.620 62.300 -0.121 0.000 0.930 216 V CB 2.095 33.869 31.823 -0.083 0.000 1.014 216 V HN 0.804 nan 8.190 nan 0.000 0.425 217 V N 4.182 123.828 119.914 -0.446 0.000 2.435 217 V HA 0.538 4.662 4.120 0.007 0.000 0.290 217 V C -0.356 175.470 176.094 -0.447 0.000 1.030 217 V CA -0.604 61.392 62.300 -0.506 0.000 0.881 217 V CB 1.900 33.195 31.823 -0.881 0.000 0.983 217 V HN 0.594 nan 8.190 nan 0.000 0.445 218 V N 5.708 125.524 119.914 -0.164 0.000 2.357 218 V HA 0.547 4.671 4.120 0.007 0.000 0.284 218 V C 0.032 176.133 176.094 0.011 0.000 1.018 218 V CA -0.624 61.648 62.300 -0.047 0.000 0.841 218 V CB 1.472 33.297 31.823 0.004 0.000 0.991 218 V HN 0.889 nan 8.190 nan 0.000 0.437 219 R N 3.130 123.671 120.500 0.068 0.000 2.562 219 R HA 0.674 5.018 4.340 0.007 0.000 0.298 219 R C 0.802 177.152 176.300 0.082 0.000 0.961 219 R CA 0.483 56.649 56.100 0.110 0.000 0.881 219 R CB 1.629 32.054 30.300 0.208 0.000 1.159 219 R HN 0.951 nan 8.270 nan 0.000 0.450 220 G N 2.936 111.773 108.800 0.062 0.000 2.179 220 G HA2 -0.199 3.765 3.960 0.007 0.000 0.220 220 G HA3 -0.199 3.765 3.960 0.007 0.000 0.220 220 G C -0.279 174.634 174.900 0.022 0.000 0.990 220 G CA -0.131 44.993 45.100 0.041 0.000 0.646 220 G HN 0.419 nan 8.290 nan 0.000 0.517 221 L N 0.518 121.752 121.223 0.018 0.000 2.357 221 L HA 0.562 4.906 4.340 0.007 0.000 0.273 221 L C 0.241 177.112 176.870 0.002 0.000 1.080 221 L CA -0.990 53.852 54.840 0.004 0.000 0.803 221 L CB 1.441 43.500 42.059 -0.001 0.000 1.174 221 L HN 0.128 nan 8.230 nan 0.000 0.443 222 N N 1.810 120.507 118.700 -0.006 0.000 2.800 222 N HA 0.235 4.979 4.740 0.007 0.000 0.240 222 N C -0.336 175.161 175.510 -0.022 0.000 1.096 222 N CA -0.433 52.609 53.050 -0.013 0.000 0.877 222 N CB 0.960 39.438 38.487 -0.015 0.000 1.138 222 N HN 0.368 nan 8.380 nan 0.000 0.509 223 V N 0.489 120.391 119.914 -0.020 0.000 2.988 223 V HA 0.629 4.753 4.120 0.007 0.000 0.356 223 V C 0.759 176.835 176.094 -0.028 0.000 1.380 223 V CA -0.704 61.581 62.300 -0.026 0.000 1.184 223 V CB -0.421 31.392 31.823 -0.018 0.000 1.204 223 V HN 0.478 nan 8.190 nan 0.000 0.530 224 A N 0.539 123.341 122.820 -0.029 0.000 2.511 224 A HA 0.743 5.067 4.320 0.007 0.000 0.242 224 A C 0.832 178.396 177.584 -0.034 0.000 1.069 224 A CA 0.999 53.018 52.037 -0.030 0.000 0.763 224 A CB -0.227 18.757 19.000 -0.027 0.000 1.001 224 A HN 1.763 nan 8.150 nan 0.000 0.498 225 G N 0.603 109.384 108.800 -0.032 0.000 2.317 225 G HA2 0.475 4.439 3.960 0.007 0.000 0.293 225 G HA3 0.475 4.439 3.960 0.007 0.000 0.293 225 G C -1.294 173.588 174.900 -0.029 0.000 1.287 225 G CA -0.636 44.444 45.100 -0.033 0.000 0.850 225 G HN 0.500 nan 8.290 nan 0.000 0.515 226 E N 0.520 120.703 120.200 -0.028 0.000 3.588 226 E HA 0.374 4.728 4.350 0.007 0.000 0.213 226 E C 0.794 177.380 176.600 -0.023 0.000 1.168 226 E CA -0.212 56.174 56.400 -0.024 0.000 1.254 226 E CB 0.832 30.520 29.700 -0.021 0.000 1.302 226 E HN 0.811 nan 8.360 nan 0.000 0.429 227 G N 1.083 109.868 108.800 -0.025 0.000 2.594 227 G HA2 0.314 4.278 3.960 0.007 0.000 0.243 227 G HA3 0.314 4.278 3.960 0.007 0.000 0.243 227 G C 0.194 175.079 174.900 -0.025 0.000 1.229 227 G CA -0.008 45.076 45.100 -0.026 0.000 0.843 227 G HN 0.271 nan 8.290 nan 0.000 0.578 228 S N 0.575 116.257 115.700 -0.031 0.000 2.618 228 S HA 0.431 4.905 4.470 0.007 0.000 0.277 228 S C 1.000 175.558 174.600 -0.069 0.000 1.138 228 S CA -0.866 57.315 58.200 -0.032 0.000 0.844 228 S CB 1.724 64.916 63.200 -0.014 0.000 1.127 228 S HN 0.265 nan 8.310 nan 0.000 0.474 229 M N 1.075 120.622 119.600 -0.087 0.000 2.460 229 M HA 0.053 4.537 4.480 0.007 0.000 0.263 229 M C 1.780 177.949 176.300 -0.219 0.000 1.071 229 M CA 1.216 56.373 55.300 -0.240 0.000 1.096 229 M CB -1.547 30.897 32.600 -0.260 0.000 1.408 229 M HN 0.954 nan 8.290 nan 0.000 0.463 230 E N 0.678 120.846 120.200 -0.052 0.000 2.409 230 E HA -0.159 4.195 4.350 0.007 0.000 0.198 230 E C 1.293 177.884 176.600 -0.014 0.000 1.024 230 E CA 0.595 57.001 56.400 0.010 0.000 0.861 230 E CB 0.213 29.934 29.700 0.035 0.000 0.788 230 E HN 0.573 nan 8.360 nan 0.000 0.521 231 E N -0.229 119.943 120.200 -0.047 0.000 2.285 231 E HA -0.083 4.271 4.350 0.007 0.000 0.194 231 E C 1.797 178.369 176.600 -0.046 0.000 0.997 231 E CA 0.533 56.912 56.400 -0.035 0.000 0.845 231 E CB 0.267 29.947 29.700 -0.033 0.000 0.782 231 E HN 0.371 nan 8.360 nan 0.000 0.491 232 I N -0.298 120.198 120.570 -0.123 0.000 2.729 232 I HA -0.052 4.121 4.170 0.007 0.000 0.256 232 I C 0.212 176.289 176.117 -0.067 0.000 1.115 232 I CA 0.008 61.224 61.300 -0.141 0.000 1.446 232 I CB 0.175 38.016 38.000 -0.265 0.000 1.176 232 I HN -0.045 nan 8.210 nan 0.000 0.446 233 Y N 2.929 123.224 120.300 -0.008 0.000 2.442 233 Y HA 0.155 4.708 4.550 0.006 0.000 0.330 233 Y C 0.754 176.640 175.900 -0.023 0.000 1.129 233 Y CA -0.579 57.501 58.100 -0.032 0.000 1.365 233 Y CB -0.092 38.334 38.460 -0.055 0.000 1.233 233 Y HN -0.005 nan 8.280 nan 0.000 0.529 234 R N 1.753 122.340 120.500 0.144 0.000 2.590 234 R HA 0.189 4.533 4.340 0.007 0.000 0.274 234 R C 0.477 176.806 176.300 0.049 0.000 1.061 234 R CA -0.190 55.953 56.100 0.072 0.000 1.081 234 R CB 0.532 30.860 30.300 0.047 0.000 0.984 234 R HN 0.825 nan 8.270 nan 0.000 0.448 235 S N 0.543 116.265 115.700 0.035 0.000 2.600 235 S HA -0.015 4.459 4.470 0.007 0.000 0.265 235 S C 1.149 175.750 174.600 0.002 0.000 1.325 235 S CA -0.669 57.541 58.200 0.016 0.000 1.002 235 S CB 1.514 64.724 63.200 0.017 0.000 0.921 235 S HN 0.771 nan 8.310 nan 0.000 0.554 236 E N 1.047 121.241 120.200 -0.010 0.000 2.085 236 E HA -0.273 4.081 4.350 0.007 0.000 0.194 236 E C 1.983 178.581 176.600 -0.003 0.000 0.994 236 E CA 1.738 58.130 56.400 -0.013 0.000 0.801 236 E CB -0.281 29.408 29.700 -0.019 0.000 0.743 236 E HN 0.936 nan 8.360 nan 0.000 0.453 237 E N 0.125 120.326 120.200 0.001 0.000 2.209 237 E HA -0.243 4.111 4.350 0.007 0.000 0.196 237 E C 1.695 178.301 176.600 0.009 0.000 0.993 237 E CA 1.436 57.839 56.400 0.005 0.000 0.819 237 E CB -0.135 29.569 29.700 0.006 0.000 0.745 237 E HN 0.378 nan 8.360 nan 0.000 0.477 238 E N 0.594 120.801 120.200 0.012 0.000 2.190 238 E HA -0.046 4.308 4.350 0.007 0.000 0.191 238 E C 0.254 176.865 176.600 0.019 0.000 0.978 238 E CA 0.400 56.811 56.400 0.018 0.000 0.839 238 E CB 0.233 29.947 29.700 0.023 0.000 0.787 238 E HN 0.136 nan 8.360 nan 0.000 0.473 239 D N 1.188 121.596 120.400 0.014 0.000 2.468 239 D HA -0.022 4.622 4.640 0.007 0.000 0.218 239 D C 1.147 177.456 176.300 0.015 0.000 1.155 239 D CA -0.117 53.892 54.000 0.014 0.000 0.924 239 D CB 1.364 42.166 40.800 0.003 0.000 1.029 239 D HN -0.015 nan 8.370 nan 0.000 0.515 240 V N 3.681 123.610 119.914 0.024 0.000 2.407 240 V HA -0.186 3.938 4.120 0.007 0.000 0.248 240 V C 1.902 178.015 176.094 0.032 0.000 1.055 240 V CA 1.213 63.529 62.300 0.027 0.000 1.049 240 V CB -0.459 31.384 31.823 0.033 0.000 0.662 240 V HN 0.513 nan 8.190 nan 0.000 0.455 241 I N 0.106 120.699 120.570 0.039 0.000 2.233 241 I HA -0.107 4.067 4.170 0.007 0.000 0.243 241 I C 2.908 179.038 176.117 0.023 0.000 1.093 241 I CA 1.873 63.201 61.300 0.046 0.000 1.380 241 I CB -0.514 37.523 38.000 0.062 0.000 1.067 241 I HN 0.285 nan 8.210 nan 0.000 0.413 242 R N 1.336 121.840 120.500 0.006 0.000 2.103 242 R HA -0.247 4.097 4.340 0.007 0.000 0.242 242 R C 2.457 178.755 176.300 -0.004 0.000 1.142 242 R CA 1.856 57.951 56.100 -0.009 0.000 0.960 242 R CB -0.223 30.063 30.300 -0.023 0.000 0.858 242 R HN 0.169 nan 8.270 nan 0.000 0.439 243 R N -0.114 120.387 120.500 0.002 0.000 2.081 243 R HA -0.167 4.177 4.340 0.007 0.000 0.235 243 R C 2.551 178.855 176.300 0.007 0.000 1.131 243 R CA 1.904 58.005 56.100 0.002 0.000 0.960 243 R CB -0.765 29.538 30.300 0.005 0.000 0.856 243 R HN 0.437 nan 8.270 nan 0.000 0.436 244 C N 0.274 119.583 119.300 0.015 0.000 2.429 244 C HA -0.042 4.422 4.460 0.007 0.000 0.277 244 C C 2.441 177.440 174.990 0.016 0.000 1.262 244 C CA 0.758 59.788 59.018 0.020 0.000 1.733 244 C CB -1.094 26.666 27.740 0.033 0.000 2.010 244 C HN 0.592 nan 8.230 nan 0.000 0.483 245 L N 0.573 121.804 121.223 0.013 0.000 2.042 245 L HA -0.171 4.173 4.340 0.007 0.000 0.210 245 L C 2.811 179.680 176.870 -0.002 0.000 1.076 245 L CA 1.987 56.831 54.840 0.006 0.000 0.749 245 L CB -0.646 41.414 42.059 0.002 0.000 0.893 245 L HN 0.375 nan 8.230 nan 0.000 0.432 246 K N -0.186 120.211 120.400 -0.005 0.000 2.057 246 K HA -0.169 4.155 4.320 0.007 0.000 0.207 246 K C 2.228 178.825 176.600 -0.005 0.000 1.049 246 K CA 1.308 57.590 56.287 -0.008 0.000 0.931 246 K CB -0.132 32.361 32.500 -0.011 0.000 0.714 246 K HN 0.235 nan 8.250 nan 0.000 0.440 247 R N 0.171 120.670 120.500 -0.001 0.000 2.081 247 R HA -0.099 4.245 4.340 0.007 0.000 0.235 247 R C 2.464 178.765 176.300 0.001 0.000 1.131 247 R CA 1.547 57.647 56.100 0.001 0.000 0.960 247 R CB -0.581 29.721 30.300 0.004 0.000 0.856 247 R HN 0.241 nan 8.270 nan 0.000 0.436 248 C N 0.625 119.927 119.300 0.003 0.000 2.422 248 C HA 0.007 4.471 4.460 0.007 0.000 0.279 248 C C 1.534 176.522 174.990 -0.003 0.000 1.305 248 C CA -0.425 58.595 59.018 0.003 0.000 1.757 248 C CB -0.894 26.851 27.740 0.007 0.000 1.962 248 C HN 0.295 nan 8.230 nan 0.000 0.499 249 L N 0.000 121.219 121.223 -0.007 0.000 2.949 249 L HA 0.000 4.344 4.340 0.007 0.000 0.249 249 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 249 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502