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 2gah_1_C DATA FIRST_RESID 9 DATA SEQUENCE TPLRHSPAEH LDTVXDAASV AGRVELREIA FTTQISLRCA PGTQAHAALA DATA SEQUENCE AATGAGLPAK VGEVAGEAQG TAVLWLAPDE FLATSAENTE LGGVLSAALG DATA SEQUENCE DAPGQVVDLS ANRSVLELTG PDAPLVLRKS CPADLHPRAF AVNQAIVTSV DATA SEQUENCE ANIPVLLWRT GEQAWRIXPR ASFTEHTVHW LVDAXSEFAS 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.714 174.700 0.023 0.000 1.109 9 T CA 0.000 62.146 62.100 0.076 0.000 1.349 9 T CB 0.000 68.909 68.868 0.067 0.000 0.612 10 P HA 0.434 nan 4.420 nan 0.000 0.271 10 P C 1.031 178.244 177.300 -0.144 0.000 1.244 10 P CA -0.874 62.146 63.100 -0.133 0.000 0.793 10 P CB 0.695 32.240 31.700 -0.257 0.000 0.984 11 L N -0.976 120.161 121.223 -0.144 0.000 2.313 11 L HA 0.028 4.368 4.340 0.001 0.000 0.214 11 L C 1.232 178.031 176.870 -0.119 0.000 1.119 11 L CA 0.800 55.575 54.840 -0.107 0.000 0.809 11 L CB -0.331 41.665 42.059 -0.104 0.000 0.933 11 L HN 0.485 nan 8.230 nan 0.000 0.449 12 R N -1.841 118.529 120.500 -0.216 0.000 2.764 12 R HA 0.501 4.841 4.340 0.001 0.000 0.270 12 R C -1.216 174.968 176.300 -0.194 0.000 1.014 12 R CA -0.868 55.157 56.100 -0.124 0.000 0.904 12 R CB 1.567 31.790 30.300 -0.127 0.000 1.236 12 R HN -0.123 nan 8.270 nan 0.000 0.466 13 H N 0.346 119.580 119.070 0.273 0.000 2.771 13 H HA 0.253 4.810 4.556 0.001 0.000 0.361 13 H C -0.652 174.835 175.328 0.264 0.000 1.108 13 H CA -0.669 55.549 56.048 0.284 0.000 1.201 13 H CB 2.389 32.239 29.762 0.146 0.000 1.681 13 H HN 0.824 nan 8.280 nan 0.000 0.534 14 S N 2.413 118.229 115.700 0.193 0.000 2.580 14 S HA 0.124 4.594 4.470 0.001 0.000 0.274 14 S C -1.799 172.824 174.600 0.038 0.000 1.329 14 S CA -1.052 57.063 58.200 -0.142 0.000 1.036 14 S CB 1.706 64.615 63.200 -0.485 0.000 0.919 14 S HN 0.352 nan 8.310 nan 0.000 0.515 15 P HA -0.053 nan 4.420 nan 0.000 0.218 15 P C 0.850 178.220 177.300 0.116 0.000 1.146 15 P CA 1.729 64.878 63.100 0.081 0.000 0.813 15 P CB -0.034 31.699 31.700 0.054 0.000 0.778 16 A N -1.338 121.499 122.820 0.028 0.000 2.431 16 A HA 0.075 4.395 4.320 0.001 0.000 0.239 16 A C 2.026 179.564 177.584 -0.076 0.000 1.230 16 A CA -0.085 51.916 52.037 -0.060 0.000 0.928 16 A CB -0.722 18.231 19.000 -0.078 0.000 1.006 16 A HN 0.105 nan 8.150 nan 0.000 0.520 17 E N 1.197 121.424 120.200 0.045 0.000 2.086 17 E HA -0.323 4.027 4.350 0.001 0.000 0.205 17 E C 1.635 178.280 176.600 0.074 0.000 1.027 17 E CA 1.883 58.328 56.400 0.076 0.000 0.830 17 E CB -0.430 29.371 29.700 0.169 0.000 0.751 17 E HN 0.870 nan 8.360 nan 0.000 0.456 18 H N -0.174 118.906 119.070 0.017 0.000 2.567 18 H HA -0.053 4.503 4.556 0.001 0.000 0.276 18 H C 1.496 176.835 175.328 0.019 0.000 1.016 18 H CA 0.764 56.819 56.048 0.012 0.000 1.186 18 H CB -0.259 29.500 29.762 -0.006 0.000 1.351 18 H HN 0.301 nan 8.280 nan 0.000 0.605 19 L N 0.303 121.305 121.223 -0.369 0.000 2.766 19 L HA 0.097 4.437 4.340 0.001 0.000 0.242 19 L C 1.329 178.133 176.870 -0.110 0.000 1.136 19 L CA -0.162 54.516 54.840 -0.271 0.000 0.933 19 L CB 0.377 42.212 42.059 -0.373 0.000 1.241 19 L HN -0.045 nan 8.230 nan 0.000 0.522 20 D N 0.469 120.830 120.400 -0.066 0.000 2.133 20 D HA -0.183 4.457 4.640 0.001 0.000 0.195 20 D C 1.942 178.234 176.300 -0.014 0.000 0.997 20 D CA 1.858 55.841 54.000 -0.028 0.000 0.840 20 D CB 0.017 40.815 40.800 -0.003 0.000 0.947 20 D HN 0.208 nan 8.370 nan 0.000 0.452 21 T N 1.261 115.812 114.554 -0.005 0.000 2.708 21 T HA -0.069 4.281 4.350 0.001 0.000 0.266 21 T C 1.439 176.140 174.700 0.001 0.000 1.037 21 T CA 0.384 62.486 62.100 0.003 0.000 1.146 21 T CB -0.143 68.732 68.868 0.012 0.000 0.865 21 T HN -0.070 nan 8.240 nan 0.000 0.435 25 A N 0.991 123.811 122.820 0.001 0.000 1.972 25 A HA 0.286 4.606 4.320 0.001 0.000 0.219 25 A C 2.244 179.827 177.584 -0.002 0.000 1.169 25 A CA 2.228 54.264 52.037 -0.001 0.000 0.635 25 A CB -0.752 18.246 19.000 -0.002 0.000 0.810 25 A HN 0.453 nan 8.150 nan 0.000 0.446 26 A N -0.532 122.288 122.820 -0.000 0.000 2.123 26 A HA 0.283 4.604 4.320 0.001 0.000 0.214 26 A C 1.338 178.927 177.584 0.008 0.000 1.152 26 A CA 0.566 52.603 52.037 0.000 0.000 0.728 26 A CB -0.376 18.624 19.000 0.000 0.000 0.814 26 A HN 0.349 nan 8.150 nan 0.000 0.464 27 S N -0.273 115.431 115.700 0.007 0.000 2.562 27 S HA 0.402 4.872 4.470 0.001 0.000 0.281 27 S C -0.292 174.315 174.600 0.012 0.000 1.333 27 S CA -0.115 58.090 58.200 0.009 0.000 1.052 27 S CB 1.219 64.421 63.200 0.004 0.000 0.884 27 S HN 0.202 nan 8.310 nan 0.000 0.506 28 V N 2.259 122.182 119.914 0.015 0.000 2.482 28 V HA 0.571 4.691 4.120 0.001 0.000 0.295 28 V C 0.203 176.303 176.094 0.009 0.000 1.026 28 V CA -0.987 61.325 62.300 0.020 0.000 0.856 28 V CB 1.277 33.126 31.823 0.044 0.000 1.001 28 V HN 1.007 nan 8.190 nan 0.000 0.424 29 A N 3.337 126.160 122.820 0.005 0.000 2.440 29 A HA 0.637 4.957 4.320 0.001 0.000 0.251 29 A C 1.476 179.058 177.584 -0.003 0.000 1.089 29 A CA 0.719 52.755 52.037 -0.001 0.000 0.779 29 A CB 0.132 19.131 19.000 -0.001 0.000 1.022 29 A HN 2.208 nan 8.150 nan 0.000 0.492 30 G N 1.434 110.228 108.800 -0.010 0.000 2.284 30 G HA2 -0.270 3.690 3.960 0.001 0.000 0.247 30 G HA3 -0.270 3.690 3.960 0.001 0.000 0.247 30 G C 1.174 176.060 174.900 -0.022 0.000 1.012 30 G CA 0.774 45.866 45.100 -0.013 0.000 0.618 30 G HN 0.701 nan 8.290 nan 0.000 0.521 31 R N -0.475 120.011 120.500 -0.024 0.000 2.049 31 R HA 0.640 4.981 4.340 0.001 0.000 0.202 31 R C 0.601 176.847 176.300 -0.090 0.000 1.306 31 R CA 0.970 57.040 56.100 -0.050 0.000 1.107 31 R CB -0.696 29.597 30.300 -0.011 0.000 0.996 31 R HN 0.929 nan 8.270 nan 0.000 0.469 32 V N 1.840 121.718 119.914 -0.060 0.000 2.789 32 V HA 0.337 4.458 4.120 0.001 0.000 0.300 32 V C -1.770 174.311 176.094 -0.022 0.000 1.184 32 V CA -0.552 61.708 62.300 -0.068 0.000 0.930 32 V CB 2.158 33.901 31.823 -0.133 0.000 1.041 32 V HN 0.335 nan 8.190 nan 0.000 0.430 33 E N 5.050 125.241 120.200 -0.015 0.000 2.288 33 E HA 0.658 5.009 4.350 0.001 0.000 0.268 33 E C -1.662 174.939 176.600 0.002 0.000 0.885 33 E CA -0.934 55.464 56.400 -0.003 0.000 0.767 33 E CB 3.074 32.771 29.700 -0.005 0.000 1.220 33 E HN 0.504 nan 8.360 nan 0.000 0.427 34 L N 2.579 123.805 121.223 0.005 0.000 2.386 34 L HA 0.596 4.936 4.340 0.001 0.000 0.271 34 L C -1.185 175.686 176.870 0.001 0.000 0.993 34 L CA -0.205 54.641 54.840 0.009 0.000 0.819 34 L CB 1.341 43.409 42.059 0.016 0.000 1.294 34 L HN 0.713 nan 8.230 nan 0.000 0.414 35 R N 2.188 122.688 120.500 -0.001 0.000 2.733 35 R HA 0.602 4.943 4.340 0.001 0.000 0.272 35 R C -1.545 174.747 176.300 -0.014 0.000 1.029 35 R CA -0.939 55.155 56.100 -0.010 0.000 0.888 35 R CB 1.313 31.606 30.300 -0.011 0.000 1.251 35 R HN 0.585 nan 8.270 nan 0.000 0.464 36 E N 1.755 121.939 120.200 -0.027 0.000 2.191 36 E HA 0.369 4.720 4.350 0.001 0.000 0.274 36 E C -0.930 175.641 176.600 -0.048 0.000 0.948 36 E CA -0.867 55.510 56.400 -0.039 0.000 0.802 36 E CB 1.384 31.047 29.700 -0.061 0.000 1.137 36 E HN 0.514 nan 8.360 nan 0.000 0.397 37 I N 3.712 124.256 120.570 -0.044 0.000 2.306 37 I HA 0.342 4.513 4.170 0.001 0.000 0.288 37 I C -0.037 176.027 176.117 -0.088 0.000 1.036 37 I CA -0.521 60.754 61.300 -0.042 0.000 1.221 37 I CB 1.255 39.247 38.000 -0.014 0.000 1.385 37 I HN 0.515 nan 8.210 nan 0.000 0.472 38 A N 5.265 127.991 122.820 -0.157 0.000 2.303 38 A HA 0.686 5.007 4.320 0.001 0.000 0.317 38 A C 0.091 177.528 177.584 -0.244 0.000 1.149 38 A CA -0.267 51.528 52.037 -0.403 0.000 0.822 38 A CB 0.144 18.694 19.000 -0.750 0.000 1.131 38 A HN 0.715 nan 8.150 nan 0.000 0.493 39 F N -0.295 119.682 119.950 0.045 0.000 3.057 39 F HA -0.235 4.293 4.527 0.001 0.000 0.287 39 F C 1.376 177.201 175.800 0.042 0.000 0.834 39 F CA 0.839 58.863 58.000 0.039 0.000 1.147 39 F CB -2.835 36.181 39.000 0.027 0.000 1.245 39 F HN 0.797 nan 8.300 nan 0.000 0.509 40 T N -2.696 111.951 114.554 0.155 0.000 2.802 40 T HA 0.440 4.791 4.350 0.001 0.000 0.305 40 T C 0.606 175.383 174.700 0.129 0.000 1.053 40 T CA -0.126 62.053 62.100 0.131 0.000 1.058 40 T CB 1.372 70.308 68.868 0.113 0.000 0.988 40 T HN 0.184 nan 8.240 nan 0.000 0.539 41 T N 2.685 117.304 114.554 0.108 0.000 2.799 41 T HA 0.379 4.730 4.350 0.001 0.000 0.286 41 T C -0.254 174.494 174.700 0.081 0.000 0.973 41 T CA -0.528 61.625 62.100 0.089 0.000 1.035 41 T CB 0.711 69.621 68.868 0.069 0.000 0.932 41 T HN 0.631 nan 8.240 nan 0.000 0.469 42 Q N 3.029 122.872 119.800 0.072 0.000 2.303 42 Q HA 0.443 4.784 4.340 0.001 0.000 0.267 42 Q C -1.107 174.919 176.000 0.043 0.000 1.011 42 Q CA -0.775 55.064 55.803 0.060 0.000 0.740 42 Q CB 1.762 30.540 28.738 0.067 0.000 1.250 42 Q HN 0.431 nan 8.270 nan 0.000 0.458 43 I N 1.588 122.177 120.570 0.032 0.000 2.378 43 I HA 0.262 4.432 4.170 0.001 0.000 0.291 43 I C 0.325 176.453 176.117 0.019 0.000 0.992 43 I CA -0.440 60.874 61.300 0.023 0.000 1.154 43 I CB 1.551 39.562 38.000 0.018 0.000 1.315 43 I HN 0.460 nan 8.210 nan 0.000 0.448 44 S N 7.329 123.037 115.700 0.014 0.000 2.523 44 S HA 0.648 5.118 4.470 0.001 0.000 0.275 44 S C -0.530 174.079 174.600 0.015 0.000 1.281 44 S CA -0.375 57.828 58.200 0.005 0.000 1.050 44 S CB 0.252 63.447 63.200 -0.010 0.000 0.937 44 S HN 0.444 nan 8.310 nan 0.000 0.492 45 L N 5.440 126.686 121.223 0.038 0.000 2.381 45 L HA 0.623 4.964 4.340 0.001 0.000 0.274 45 L C -0.216 176.704 176.870 0.083 0.000 0.988 45 L CA -0.874 54.014 54.840 0.080 0.000 0.824 45 L CB 1.724 43.865 42.059 0.137 0.000 1.263 45 L HN 0.488 nan 8.230 nan 0.000 0.410 46 R N 2.864 123.392 120.500 0.047 0.000 2.409 46 R HA 0.654 4.994 4.340 0.001 0.000 0.313 46 R C -1.266 175.077 176.300 0.071 0.000 0.953 46 R CA -0.484 55.619 56.100 0.005 0.000 0.849 46 R CB 1.664 31.941 30.300 -0.039 0.000 1.171 46 R HN 0.850 nan 8.270 nan 0.000 0.458 47 C N -0.133 119.258 119.300 0.150 0.000 3.050 47 C HA 0.678 5.138 4.460 0.001 0.000 0.416 47 C C 0.301 175.485 174.990 0.323 0.000 0.994 47 C CA -1.542 57.594 59.018 0.196 0.000 1.222 47 C CB 0.654 28.489 27.740 0.159 0.000 1.612 47 C HN 0.881 nan 8.230 nan 0.000 0.550 48 A N 3.694 126.637 122.820 0.205 0.000 2.462 48 A HA 0.692 5.013 4.320 0.001 0.000 0.243 48 A C -2.317 175.379 177.584 0.186 0.000 1.076 48 A CA -0.681 51.461 52.037 0.176 0.000 0.773 48 A CB -0.329 18.716 19.000 0.075 0.000 1.010 48 A HN 0.746 nan 8.150 nan 0.000 0.493 49 P HA 0.195 nan 4.420 nan 0.000 0.266 49 P C 1.076 178.207 177.300 -0.281 0.000 1.195 49 P CA 1.896 64.777 63.100 -0.365 0.000 0.768 49 P CB 0.550 32.169 31.700 -0.136 0.000 0.838 50 G N 1.304 109.856 108.800 -0.413 0.000 2.186 50 G HA2 -0.263 3.697 3.960 0.001 0.000 0.266 50 G HA3 -0.263 3.697 3.960 0.001 0.000 0.266 50 G C 0.509 175.378 174.900 -0.051 0.000 0.982 50 G CA 0.821 45.825 45.100 -0.161 0.000 0.670 50 G HN 0.801 nan 8.290 nan 0.000 0.533 51 T N -3.133 111.418 114.554 -0.004 0.000 2.852 51 T HA 0.606 4.956 4.350 0.001 0.000 0.281 51 T C 0.297 175.037 174.700 0.068 0.000 0.993 51 T CA -0.085 62.040 62.100 0.042 0.000 0.933 51 T CB 1.381 70.286 68.868 0.062 0.000 1.187 51 T HN 0.190 nan 8.240 nan 0.000 0.559 52 Q N 0.368 120.199 119.800 0.053 0.000 2.286 52 Q HA 0.359 4.699 4.340 0.001 0.000 0.267 52 Q C 0.955 176.990 176.000 0.058 0.000 1.028 52 Q CA 0.962 56.793 55.803 0.046 0.000 0.901 52 Q CB 0.323 29.079 28.738 0.030 0.000 1.183 52 Q HN 1.244 nan 8.270 nan 0.000 0.392 53 A N 3.887 126.739 122.820 0.053 0.000 3.553 53 A HA -0.248 4.073 4.320 0.001 0.000 0.261 53 A C 1.311 178.921 177.584 0.042 0.000 1.096 53 A CA 1.327 53.386 52.037 0.036 0.000 1.308 53 A CB -2.252 16.761 19.000 0.022 0.000 1.084 53 A HN 0.980 nan 8.150 nan 0.000 0.914 54 H N 0.154 119.224 119.070 -0.001 0.000 2.389 54 H HA 0.117 4.674 4.556 0.001 0.000 0.299 54 H C 2.205 177.506 175.328 -0.045 0.000 1.081 54 H CA 2.232 58.273 56.048 -0.011 0.000 1.345 54 H CB -0.315 29.455 29.762 0.014 0.000 1.393 54 H HN 0.913 nan 8.280 nan 0.000 0.520 55 A N 1.023 123.937 122.820 0.157 0.000 1.929 55 A HA 0.081 4.402 4.320 0.001 0.000 0.216 55 A C 2.726 180.312 177.584 0.003 0.000 1.176 55 A CA 1.352 53.441 52.037 0.086 0.000 0.628 55 A CB -0.888 18.156 19.000 0.073 0.000 0.816 55 A HN 0.546 nan 8.150 nan 0.000 0.444 56 A N -0.023 122.797 122.820 -0.000 0.000 1.877 56 A HA -0.047 4.273 4.320 0.001 0.000 0.216 56 A C 2.165 179.719 177.584 -0.049 0.000 1.186 56 A CA 1.501 53.527 52.037 -0.018 0.000 0.620 56 A CB -0.612 18.384 19.000 -0.007 0.000 0.822 56 A HN 0.456 nan 8.150 nan 0.000 0.443 57 L N -0.870 120.303 121.223 -0.084 0.000 2.056 57 L HA -0.171 4.169 4.340 0.001 0.000 0.207 57 L C 3.111 179.884 176.870 -0.160 0.000 1.078 57 L CA 0.978 55.744 54.840 -0.123 0.000 0.749 57 L CB -0.597 41.366 42.059 -0.160 0.000 0.901 57 L HN 0.449 nan 8.230 nan 0.000 0.433 58 A N 0.130 122.826 122.820 -0.206 0.000 1.940 58 A HA -0.210 4.110 4.320 0.001 0.000 0.219 58 A C 2.495 180.019 177.584 -0.100 0.000 1.176 58 A CA 1.880 53.805 52.037 -0.187 0.000 0.631 58 A CB -0.597 18.317 19.000 -0.144 0.000 0.814 58 A HN 0.431 nan 8.150 nan 0.000 0.446 59 A N -0.471 122.309 122.820 -0.067 0.000 1.897 59 A HA 0.277 4.597 4.320 0.001 0.000 0.215 59 A C 2.452 180.012 177.584 -0.040 0.000 1.181 59 A CA 1.770 53.782 52.037 -0.041 0.000 0.620 59 A CB -0.835 18.150 19.000 -0.026 0.000 0.821 59 A HN 1.004 nan 8.150 nan 0.000 0.443 60 A N -0.224 122.568 122.820 -0.047 0.000 1.968 60 A HA -0.020 4.301 4.320 0.001 0.000 0.217 60 A C 2.372 179.933 177.584 -0.039 0.000 1.169 60 A CA 2.159 54.173 52.037 -0.037 0.000 0.638 60 A CB -1.294 17.685 19.000 -0.035 0.000 0.812 60 A HN 0.747 nan 8.150 nan 0.000 0.446 61 T N -3.646 110.873 114.554 -0.058 0.000 2.881 61 T HA 0.207 4.558 4.350 0.001 0.000 0.270 61 T C 1.682 176.362 174.700 -0.034 0.000 1.068 61 T CA 1.594 63.663 62.100 -0.052 0.000 1.131 61 T CB -0.542 68.277 68.868 -0.081 0.000 0.871 61 T HN 1.734 nan 8.240 nan 0.000 0.479 62 G N 0.715 109.494 108.800 -0.034 0.000 2.199 62 G HA2 -0.067 3.893 3.960 0.001 0.000 0.254 62 G HA3 -0.067 3.893 3.960 0.001 0.000 0.254 62 G C 0.669 175.558 174.900 -0.019 0.000 0.982 62 G CA 0.138 45.226 45.100 -0.020 0.000 0.632 62 G HN 1.577 nan 8.290 nan 0.000 0.529 63 A N -0.535 122.267 122.820 -0.031 0.000 2.661 63 A HA 0.738 5.058 4.320 0.001 0.000 0.278 63 A C 1.940 179.495 177.584 -0.048 0.000 1.090 63 A CA 1.407 53.428 52.037 -0.027 0.000 0.969 63 A CB -0.059 18.932 19.000 -0.014 0.000 1.240 63 A HN 2.467 nan 8.150 nan 0.000 0.578 64 G N -0.274 108.485 108.800 -0.069 0.000 2.601 64 G HA2 -0.146 3.815 3.960 0.001 0.000 0.252 64 G HA3 -0.146 3.815 3.960 0.001 0.000 0.252 64 G C -0.463 174.339 174.900 -0.164 0.000 1.294 64 G CA 0.061 45.103 45.100 -0.096 0.000 0.912 64 G HN 0.895 nan 8.290 nan 0.000 0.574 65 L N 1.533 122.639 121.223 -0.196 0.000 2.408 65 L HA 0.499 4.840 4.340 0.001 0.000 0.268 65 L C -1.801 174.982 176.870 -0.145 0.000 0.986 65 L CA -1.943 52.694 54.840 -0.339 0.000 0.820 65 L CB 2.464 44.097 42.059 -0.710 0.000 1.303 65 L HN 0.583 nan 8.230 nan 0.000 0.411 66 P HA 0.061 nan 4.420 nan 0.000 0.269 66 P C -0.189 177.267 177.300 0.260 0.000 1.215 66 P CA -0.215 62.961 63.100 0.126 0.000 0.780 66 P CB 1.570 33.416 31.700 0.243 0.000 0.898 67 A N 2.397 125.309 122.820 0.153 0.000 2.197 67 A HA 0.161 4.482 4.320 0.001 0.000 0.210 67 A C 0.890 178.512 177.584 0.064 0.000 1.180 67 A CA 0.930 53.068 52.037 0.169 0.000 0.846 67 A CB -0.221 18.818 19.000 0.065 0.000 0.884 67 A HN 0.681 nan 8.150 nan 0.000 0.487 68 K N -1.945 118.283 120.400 -0.286 0.000 2.522 68 K HA 0.585 4.905 4.320 0.001 0.000 0.275 68 K C -0.733 174.989 176.600 -1.463 0.000 1.006 68 K CA -0.540 55.297 56.287 -0.750 0.000 0.890 68 K CB 1.322 33.583 32.500 -0.399 0.000 1.475 68 K HN 0.112 nan 8.250 nan 0.000 0.441 69 V N 1.803 120.655 119.914 -1.769 0.000 2.720 69 V HA 0.267 4.387 4.120 0.001 0.000 0.307 69 V C 1.207 176.938 176.094 -0.605 0.000 1.071 69 V CA 2.523 63.971 62.300 -1.420 0.000 1.199 69 V CB -0.154 31.151 31.823 -0.864 0.000 0.900 69 V HN 1.125 nan 8.190 nan 0.000 0.494 70 G N 3.755 112.365 108.800 -0.317 0.000 2.320 70 G HA2 -0.300 3.660 3.960 0.001 0.000 0.242 70 G HA3 -0.300 3.660 3.960 0.001 0.000 0.242 70 G C 0.383 175.176 174.900 -0.180 0.000 1.033 70 G CA 0.499 45.460 45.100 -0.232 0.000 0.620 70 G HN 1.076 nan 8.290 nan 0.000 0.517 71 E N 0.495 120.576 120.200 -0.198 0.000 2.360 71 E HA 0.451 4.801 4.350 0.001 0.000 0.269 71 E C -0.387 176.190 176.600 -0.038 0.000 1.022 71 E CA -0.268 56.065 56.400 -0.113 0.000 0.887 71 E CB 0.816 30.441 29.700 -0.126 0.000 0.990 71 E HN 0.196 nan 8.360 nan 0.000 0.426 72 V N 3.832 123.719 119.914 -0.045 0.000 2.444 72 V HA 0.450 4.570 4.120 0.001 0.000 0.294 72 V C -0.037 176.039 176.094 -0.030 0.000 1.022 72 V CA -0.738 61.516 62.300 -0.077 0.000 0.850 72 V CB 1.265 33.002 31.823 -0.142 0.000 0.992 72 V HN 0.830 nan 8.190 nan 0.000 0.426 73 A N 4.002 126.802 122.820 -0.034 0.000 2.354 73 A HA 0.819 5.139 4.320 0.001 0.000 0.269 73 A C 0.923 178.503 177.584 -0.007 0.000 1.109 73 A CA 0.634 52.658 52.037 -0.022 0.000 0.800 73 A CB 0.165 19.138 19.000 -0.045 0.000 1.045 73 A HN 2.129 nan 8.150 nan 0.000 0.489 74 G N 0.997 109.808 108.800 0.017 0.000 2.698 74 G HA2 0.118 4.078 3.960 0.001 0.000 0.233 74 G HA3 0.118 4.078 3.960 0.001 0.000 0.233 74 G C -0.382 174.579 174.900 0.101 0.000 1.352 74 G CA 0.187 45.314 45.100 0.045 0.000 0.879 74 G HN 1.782 nan 8.290 nan 0.000 0.567 75 E N -0.862 119.423 120.200 0.142 0.000 2.408 75 E HA 0.712 5.062 4.350 0.001 0.000 0.275 75 E C 0.992 177.762 176.600 0.283 0.000 0.935 75 E CA -0.008 56.525 56.400 0.222 0.000 0.775 75 E CB 1.089 30.863 29.700 0.124 0.000 1.277 75 E HN 1.721 nan 8.360 nan 0.000 0.455 76 A N 1.305 124.326 122.820 0.335 0.000 1.915 76 A HA -0.332 3.988 4.320 0.001 0.000 0.220 76 A C 2.014 179.655 177.584 0.095 0.000 1.198 76 A CA 2.552 54.691 52.037 0.170 0.000 0.647 76 A CB -0.862 17.944 19.000 -0.324 0.000 0.825 76 A HN 0.718 nan 8.150 nan 0.000 0.456 77 Q N -1.099 118.726 119.800 0.042 0.000 2.443 77 Q HA 0.050 4.391 4.340 0.001 0.000 0.213 77 Q C 1.076 177.105 176.000 0.049 0.000 0.982 77 Q CA 0.931 56.750 55.803 0.027 0.000 0.894 77 Q CB -0.172 28.572 28.738 0.010 0.000 0.947 77 Q HN 0.729 nan 8.270 nan 0.000 0.480 78 G N -1.730 107.117 108.800 0.078 0.000 3.310 78 G HA2 0.252 4.213 3.960 0.001 0.000 0.174 78 G HA3 0.252 4.213 3.960 0.001 0.000 0.174 78 G C -1.058 173.896 174.900 0.090 0.000 1.097 78 G CA -0.379 44.762 45.100 0.069 0.000 0.795 78 G HN 0.055 nan 8.290 nan 0.000 0.670 79 T N 1.084 115.680 114.554 0.070 0.000 2.771 79 T HA 0.653 5.003 4.350 0.001 0.000 0.291 79 T C -0.067 174.675 174.700 0.069 0.000 0.954 79 T CA 0.294 62.433 62.100 0.065 0.000 1.045 79 T CB 1.191 70.078 68.868 0.032 0.000 0.917 79 T HN 0.884 nan 8.240 nan 0.000 0.484 80 A N 2.803 125.667 122.820 0.074 0.000 2.413 80 A HA 0.824 5.145 4.320 0.001 0.000 0.307 80 A C -1.003 176.536 177.584 -0.074 0.000 1.087 80 A CA -0.711 51.338 52.037 0.021 0.000 0.750 80 A CB 1.513 20.569 19.000 0.092 0.000 1.296 80 A HN 0.643 nan 8.150 nan 0.000 0.423 81 V N 2.523 122.370 119.914 -0.112 0.000 2.443 81 V HA 0.377 4.498 4.120 0.001 0.000 0.293 81 V C -0.841 175.189 176.094 -0.106 0.000 1.021 81 V CA -0.453 61.789 62.300 -0.097 0.000 0.848 81 V CB 1.023 32.795 31.823 -0.084 0.000 0.998 81 V HN 0.749 nan 8.190 nan 0.000 0.424 82 L N 3.507 124.657 121.223 -0.121 0.000 2.399 82 L HA 0.479 4.819 4.340 0.001 0.000 0.266 82 L C -0.480 176.481 176.870 0.153 0.000 1.114 82 L CA 0.014 54.800 54.840 -0.090 0.000 0.804 82 L CB 0.971 42.912 42.059 -0.198 0.000 1.146 82 L HN 0.783 nan 8.230 nan 0.000 0.451 83 W N 3.133 124.430 121.300 -0.005 0.000 2.349 83 W HA 0.473 5.133 4.660 -0.000 0.000 0.309 83 W C -0.230 176.254 176.519 -0.057 0.000 1.083 83 W CA -0.385 56.989 57.345 0.049 0.000 1.224 83 W CB 1.006 30.506 29.460 0.066 0.000 1.256 83 W HN 0.351 nan 8.180 nan 0.000 0.461 84 L N 5.063 126.002 121.223 -0.473 0.000 2.609 84 L HA 0.558 4.899 4.340 0.001 0.000 0.230 84 L C 0.732 177.055 176.870 -0.911 0.000 1.064 84 L CA 0.591 55.177 54.840 -0.423 0.000 0.873 84 L CB -0.337 41.528 42.059 -0.324 0.000 1.139 84 L HN 0.466 nan 8.230 nan 0.000 0.490 85 A N -1.998 119.787 122.820 -1.725 0.000 2.586 85 A HA 0.615 4.936 4.320 0.001 0.000 0.290 85 A C -2.286 174.321 177.584 -1.629 0.000 1.086 85 A CA -0.671 50.434 52.037 -1.553 0.000 0.665 85 A CB 0.108 18.674 19.000 -0.723 0.000 1.279 85 A HN -0.157 nan 8.150 nan 0.000 0.423 86 P HA -0.149 nan 4.420 nan 0.000 0.217 86 P C 0.339 177.507 177.300 -0.219 0.000 1.151 86 P CA 2.113 65.171 63.100 -0.068 0.000 0.849 86 P CB 0.145 31.899 31.700 0.089 0.000 0.787 87 D N -1.990 118.151 120.400 -0.431 0.000 2.538 87 D HA 0.064 4.704 4.640 0.001 0.000 0.231 87 D C -0.110 175.764 176.300 -0.711 0.000 1.229 87 D CA -0.095 53.699 54.000 -0.344 0.000 0.828 87 D CB -0.175 40.563 40.800 -0.102 0.000 1.035 87 D HN 0.179 nan 8.370 nan 0.000 0.495 88 E N 0.219 119.629 120.200 -1.317 0.000 2.246 88 E HA 0.502 4.852 4.350 0.001 0.000 0.266 88 E C -1.563 174.173 176.600 -1.439 0.000 0.880 88 E CA -0.631 55.129 56.400 -1.068 0.000 0.762 88 E CB 1.245 30.562 29.700 -0.638 0.000 1.180 88 E HN -0.075 nan 8.360 nan 0.000 0.416 89 F N 2.428 122.244 119.950 -0.224 0.000 2.664 89 F HA 0.581 5.108 4.527 0.001 0.000 0.317 89 F C -1.032 174.692 175.800 -0.127 0.000 1.108 89 F CA -1.124 56.768 58.000 -0.180 0.000 0.957 89 F CB 1.333 40.247 39.000 -0.143 0.000 1.365 89 F HN 0.320 nan 8.300 nan 0.000 0.475 90 L N 1.728 123.006 121.223 0.091 0.000 2.457 90 L HA 0.820 5.161 4.340 0.001 0.000 0.266 90 L C -0.883 175.988 176.870 0.001 0.000 0.979 90 L CA -0.450 54.404 54.840 0.022 0.000 0.857 90 L CB 1.059 43.110 42.059 -0.013 0.000 1.213 90 L HN 0.739 nan 8.230 nan 0.000 0.418 91 A N 3.064 125.889 122.820 0.008 0.000 2.328 91 A HA 0.754 5.075 4.320 0.001 0.000 0.284 91 A C -0.034 177.559 177.584 0.014 0.000 1.160 91 A CA 0.005 52.038 52.037 -0.006 0.000 0.818 91 A CB 0.731 19.726 19.000 -0.010 0.000 1.087 91 A HN 0.688 nan 8.150 nan 0.000 0.504 92 T N 0.411 114.980 114.554 0.024 0.000 2.868 92 T HA 0.768 5.119 4.350 0.001 0.000 0.306 92 T C -0.580 174.184 174.700 0.107 0.000 1.224 92 T CA 0.317 62.462 62.100 0.075 0.000 1.012 92 T CB 1.236 70.171 68.868 0.112 0.000 1.221 92 T HN 2.108 nan 8.240 nan 0.000 0.499 93 S N 1.174 116.943 115.700 0.115 0.000 2.656 93 S HA 0.727 5.198 4.470 0.001 0.000 0.265 93 S C -0.434 174.226 174.600 0.099 0.000 1.132 93 S CA -0.474 57.793 58.200 0.111 0.000 0.819 93 S CB 0.375 63.622 63.200 0.079 0.000 1.119 93 S HN 1.483 nan 8.310 nan 0.000 0.476 94 A N 0.735 123.605 122.820 0.084 0.000 2.520 94 A HA 0.416 4.737 4.320 0.001 0.000 0.235 94 A C 0.502 178.132 177.584 0.076 0.000 1.065 94 A CA 0.427 52.510 52.037 0.077 0.000 0.764 94 A CB -0.657 18.379 19.000 0.060 0.000 1.002 94 A HN 1.040 nan 8.150 nan 0.000 0.502 95 E N 0.782 121.036 120.200 0.089 0.000 2.966 95 E HA -0.113 4.237 4.350 0.001 0.000 0.254 95 E C -0.376 176.256 176.600 0.052 0.000 0.923 95 E CA 0.591 57.040 56.400 0.081 0.000 0.960 95 E CB 0.085 29.840 29.700 0.091 0.000 0.901 95 E HN 0.561 nan 8.360 nan 0.000 0.525 96 N N 3.552 122.280 118.700 0.046 0.000 2.607 96 N HA 0.127 4.867 4.740 0.001 0.000 0.271 96 N C -0.495 175.030 175.510 0.024 0.000 1.142 96 N CA -0.426 52.642 53.050 0.031 0.000 0.810 96 N CB 1.256 39.761 38.487 0.031 0.000 1.306 96 N HN 0.349 nan 8.380 nan 0.000 0.536 97 T N 1.383 115.947 114.554 0.015 0.000 3.025 97 T HA -0.148 4.202 4.350 0.001 0.000 0.270 97 T C 1.288 175.993 174.700 0.008 0.000 1.126 97 T CA 1.622 63.727 62.100 0.010 0.000 1.105 97 T CB 0.104 68.972 68.868 -0.000 0.000 0.884 97 T HN 0.747 nan 8.240 nan 0.000 0.522 98 E N 0.693 120.898 120.200 0.009 0.000 2.216 98 E HA 0.072 4.423 4.350 0.001 0.000 0.192 98 E C 2.035 178.639 176.600 0.007 0.000 0.973 98 E CA 0.003 56.407 56.400 0.006 0.000 0.851 98 E CB -0.653 29.050 29.700 0.005 0.000 0.804 98 E HN 0.190 nan 8.360 nan 0.000 0.477 99 L N 2.036 123.265 121.223 0.010 0.000 1.991 99 L HA -0.177 4.163 4.340 0.001 0.000 0.221 99 L C 2.360 179.235 176.870 0.007 0.000 1.079 99 L CA 2.696 57.541 54.840 0.009 0.000 0.778 99 L CB -1.206 40.863 42.059 0.016 0.000 0.893 99 L HN 0.346 nan 8.230 nan 0.000 0.437 100 G N -1.618 107.188 108.800 0.011 0.000 2.476 100 G HA2 -0.281 3.679 3.960 0.001 0.000 0.218 100 G HA3 -0.281 3.679 3.960 0.001 0.000 0.218 100 G C 1.503 176.406 174.900 0.005 0.000 1.164 100 G CA 0.849 45.955 45.100 0.010 0.000 0.768 100 G HN 0.657 nan 8.290 nan 0.000 0.560 101 G N 0.109 108.912 108.800 0.004 0.000 2.402 101 G HA2 -0.096 3.865 3.960 0.001 0.000 0.216 101 G HA3 -0.096 3.865 3.960 0.001 0.000 0.216 101 G C 1.802 176.701 174.900 -0.001 0.000 1.162 101 G CA 1.148 46.249 45.100 0.002 0.000 0.777 101 G HN 0.332 nan 8.290 nan 0.000 0.539 102 V N 1.132 121.045 119.914 -0.001 0.000 2.287 102 V HA -0.182 3.939 4.120 0.001 0.000 0.248 102 V C 2.945 179.034 176.094 -0.008 0.000 1.053 102 V CA 1.694 63.991 62.300 -0.004 0.000 1.027 102 V CB -0.482 31.339 31.823 -0.004 0.000 0.646 102 V HN 0.352 nan 8.190 nan 0.000 0.447 103 L N 0.710 121.928 121.223 -0.008 0.000 2.046 103 L HA -0.147 4.194 4.340 0.001 0.000 0.208 103 L C 2.686 179.550 176.870 -0.010 0.000 1.077 103 L CA 1.883 56.715 54.840 -0.014 0.000 0.747 103 L CB -0.809 41.242 42.059 -0.014 0.000 0.896 103 L HN 0.567 nan 8.230 nan 0.000 0.432 104 S N -0.061 115.636 115.700 -0.004 0.000 2.428 104 S HA -0.066 4.405 4.470 0.001 0.000 0.230 104 S C 2.103 176.701 174.600 -0.003 0.000 1.014 104 S CA 0.667 58.866 58.200 -0.002 0.000 0.957 104 S CB -0.227 62.974 63.200 0.000 0.000 0.784 104 S HN 0.333 nan 8.310 nan 0.000 0.499 105 A N 1.913 124.731 122.820 -0.003 0.000 1.929 105 A HA 0.442 4.762 4.320 0.001 0.000 0.216 105 A C 2.503 180.085 177.584 -0.004 0.000 1.176 105 A CA 1.360 53.395 52.037 -0.003 0.000 0.628 105 A CB -1.350 17.648 19.000 -0.003 0.000 0.816 105 A HN 0.818 nan 8.150 nan 0.000 0.444 106 A N -0.449 122.366 122.820 -0.008 0.000 1.933 106 A HA -0.020 4.300 4.320 0.001 0.000 0.218 106 A C 2.085 179.665 177.584 -0.008 0.000 1.175 106 A CA 1.635 53.666 52.037 -0.011 0.000 0.628 106 A CB -0.538 18.451 19.000 -0.019 0.000 0.814 106 A HN 0.669 nan 8.150 nan 0.000 0.444 107 L N -0.866 120.353 121.223 -0.006 0.000 2.141 107 L HA 0.176 4.516 4.340 0.001 0.000 0.209 107 L C 1.609 178.481 176.870 0.003 0.000 1.094 107 L CA 1.559 56.399 54.840 -0.001 0.000 0.763 107 L CB -0.980 41.079 42.059 0.001 0.000 0.908 107 L HN 0.715 nan 8.230 nan 0.000 0.437 108 G N 0.065 108.866 108.800 0.001 0.000 2.582 108 G HA2 -0.403 3.557 3.960 0.001 0.000 0.288 108 G HA3 -0.403 3.557 3.960 0.001 0.000 0.288 108 G C 0.248 175.150 174.900 0.004 0.000 1.247 108 G CA 0.415 45.517 45.100 0.002 0.000 0.972 108 G HN 0.588 nan 8.290 nan 0.000 0.557 109 D N 1.251 121.654 120.400 0.004 0.000 2.491 109 D HA 0.489 5.129 4.640 0.001 0.000 0.228 109 D C 0.901 177.205 176.300 0.007 0.000 1.183 109 D CA 0.552 54.555 54.000 0.005 0.000 0.827 109 D CB -0.043 40.759 40.800 0.004 0.000 0.989 109 D HN 0.877 nan 8.370 nan 0.000 0.494 110 A N 1.619 124.444 122.820 0.009 0.000 2.340 110 A HA 0.474 4.794 4.320 0.001 0.000 0.268 110 A C -2.298 175.295 177.584 0.015 0.000 1.100 110 A CA -1.178 50.867 52.037 0.013 0.000 0.803 110 A CB 0.103 19.113 19.000 0.017 0.000 1.043 110 A HN -0.043 nan 8.150 nan 0.000 0.488 111 P HA 0.385 nan 4.420 nan 0.000 0.265 111 P C 0.679 177.992 177.300 0.022 0.000 1.187 111 P CA 1.651 64.760 63.100 0.016 0.000 0.766 111 P CB 0.578 32.288 31.700 0.017 0.000 0.820 112 G N 0.973 109.782 108.800 0.016 0.000 2.270 112 G HA2 0.262 4.222 3.960 0.001 0.000 0.268 112 G HA3 0.262 4.222 3.960 0.001 0.000 0.268 112 G C -1.897 173.008 174.900 0.008 0.000 1.312 112 G CA -0.553 44.558 45.100 0.018 0.000 1.050 112 G HN 0.700 nan 8.290 nan 0.000 0.474 113 Q N -1.490 118.315 119.800 0.009 0.000 2.574 113 Q HA 0.531 4.871 4.340 0.001 0.000 0.265 113 Q C -2.086 173.917 176.000 0.005 0.000 0.975 113 Q CA -0.741 55.064 55.803 0.002 0.000 0.923 113 Q CB 2.352 31.086 28.738 -0.006 0.000 1.518 113 Q HN 1.017 nan 8.270 nan 0.000 0.401 114 V N 3.187 123.103 119.914 0.004 0.000 2.483 114 V HA 0.653 4.773 4.120 0.001 0.000 0.297 114 V C -0.922 175.174 176.094 0.004 0.000 1.027 114 V CA -0.531 61.772 62.300 0.005 0.000 0.855 114 V CB 1.850 33.675 31.823 0.003 0.000 0.995 114 V HN 0.579 nan 8.190 nan 0.000 0.424 115 V N 3.315 123.231 119.914 0.005 0.000 2.623 115 V HA 0.401 4.521 4.120 0.001 0.000 0.304 115 V C -0.567 175.534 176.094 0.012 0.000 1.054 115 V CA -0.729 61.575 62.300 0.007 0.000 0.882 115 V CB 2.186 34.010 31.823 0.003 0.000 1.002 115 V HN 0.870 nan 8.190 nan 0.000 0.424 116 D N 4.412 124.822 120.400 0.016 0.000 2.358 116 D HA 0.227 4.867 4.640 0.001 0.000 0.258 116 D C 0.145 176.462 176.300 0.028 0.000 1.223 116 D CA 0.254 54.268 54.000 0.023 0.000 0.886 116 D CB 1.114 41.929 40.800 0.024 0.000 1.120 116 D HN 0.519 nan 8.370 nan 0.000 0.482 117 L N 3.161 124.404 121.223 0.034 0.000 3.202 117 L HA 0.098 4.438 4.340 0.001 0.000 0.278 117 L C 1.801 178.704 176.870 0.054 0.000 1.268 117 L CA -0.278 54.586 54.840 0.039 0.000 1.034 117 L CB 0.293 42.370 42.059 0.031 0.000 1.407 117 L HN 0.217 nan 8.230 nan 0.000 0.581 118 S N 1.065 116.803 115.700 0.063 0.000 2.440 118 S HA -0.179 4.291 4.470 0.001 0.000 0.240 118 S C 1.905 176.563 174.600 0.096 0.000 1.014 118 S CA 1.577 59.828 58.200 0.083 0.000 0.980 118 S CB 0.077 63.333 63.200 0.093 0.000 0.775 118 S HN 0.595 nan 8.310 nan 0.000 0.499 119 A N 0.699 123.572 122.820 0.087 0.000 2.303 119 A HA 0.275 4.595 4.320 0.001 0.000 0.217 119 A C 1.653 179.283 177.584 0.076 0.000 1.205 119 A CA 0.132 52.224 52.037 0.092 0.000 0.875 119 A CB -0.318 18.738 19.000 0.094 0.000 0.910 119 A HN 0.421 nan 8.150 nan 0.000 0.501 120 N N 0.129 118.870 118.700 0.067 0.000 2.166 120 N HA -0.057 4.684 4.740 0.001 0.000 0.186 120 N C 0.610 176.166 175.510 0.076 0.000 1.019 120 N CA 1.056 54.145 53.050 0.064 0.000 0.856 120 N CB 0.030 38.548 38.487 0.051 0.000 0.993 120 N HN 0.464 nan 8.380 nan 0.000 0.426 121 R N -0.888 119.656 120.500 0.074 0.000 2.795 121 R HA 0.409 4.749 4.340 0.001 0.000 0.275 121 R C -0.723 175.620 176.300 0.072 0.000 0.981 121 R CA -0.792 55.356 56.100 0.080 0.000 0.917 121 R CB 1.943 32.288 30.300 0.075 0.000 1.202 121 R HN 0.098 nan 8.270 nan 0.000 0.469 122 S N -0.121 115.622 115.700 0.071 0.000 2.713 122 S HA 0.622 5.093 4.470 0.001 0.000 0.283 122 S C -0.284 174.349 174.600 0.054 0.000 1.161 122 S CA -0.705 57.523 58.200 0.046 0.000 0.999 122 S CB 1.634 64.860 63.200 0.043 0.000 1.039 122 S HN 0.221 nan 8.310 nan 0.000 0.548 123 V N 1.770 121.704 119.914 0.033 0.000 2.380 123 V HA 0.388 4.509 4.120 0.001 0.000 0.286 123 V C -0.830 175.282 176.094 0.030 0.000 1.015 123 V CA -0.521 61.810 62.300 0.051 0.000 0.834 123 V CB 0.756 32.613 31.823 0.056 0.000 1.009 123 V HN 0.783 nan 8.190 nan 0.000 0.428 124 L N 4.182 125.432 121.223 0.046 0.000 2.287 124 L HA 0.592 4.933 4.340 0.001 0.000 0.287 124 L C 0.185 177.082 176.870 0.045 0.000 1.022 124 L CA -0.251 54.610 54.840 0.035 0.000 0.814 124 L CB 1.789 43.874 42.059 0.043 0.000 1.217 124 L HN 0.631 nan 8.230 nan 0.000 0.420 125 E N 3.700 123.916 120.200 0.026 0.000 2.134 125 E HA 0.351 4.701 4.350 0.001 0.000 0.278 125 E C -1.488 175.135 176.600 0.038 0.000 0.959 125 E CA -0.869 55.547 56.400 0.025 0.000 0.783 125 E CB 1.699 31.392 29.700 -0.011 0.000 1.095 125 E HN 0.342 nan 8.360 nan 0.000 0.399 126 L N 4.907 126.174 121.223 0.074 0.000 2.287 126 L HA 0.410 4.751 4.340 0.001 0.000 0.287 126 L C -0.661 176.269 176.870 0.100 0.000 1.022 126 L CA -0.063 54.816 54.840 0.066 0.000 0.814 126 L CB 1.535 43.621 42.059 0.046 0.000 1.217 126 L HN 0.602 nan 8.230 nan 0.000 0.420 127 T N 1.301 115.885 114.554 0.049 0.000 2.907 127 T HA 0.979 5.329 4.350 0.001 0.000 0.292 127 T C -0.165 174.542 174.700 0.012 0.000 1.043 127 T CA -0.377 61.751 62.100 0.047 0.000 1.003 127 T CB 1.804 70.677 68.868 0.008 0.000 1.084 127 T HN 1.270 nan 8.240 nan 0.000 0.483 128 G N 2.358 111.165 108.800 0.012 0.000 2.465 128 G HA2 0.182 4.142 3.960 0.001 0.000 0.681 128 G HA3 0.182 4.142 3.960 0.001 0.000 0.681 128 G C -2.392 172.484 174.900 -0.040 0.000 1.340 128 G CA -0.347 44.737 45.100 -0.027 0.000 0.884 128 G HN 0.582 nan 8.290 nan 0.000 0.650 129 P HA -0.039 nan 4.420 nan 0.000 0.221 129 P C 0.552 177.764 177.300 -0.147 0.000 1.145 129 P CA 1.430 64.488 63.100 -0.069 0.000 0.795 129 P CB 0.192 31.856 31.700 -0.059 0.000 0.775 130 D N -0.782 119.469 120.400 -0.249 0.000 2.339 130 D HA 0.156 4.796 4.640 0.001 0.000 0.217 130 D C 1.915 177.920 176.300 -0.492 0.000 1.050 130 D CA 0.224 53.920 54.000 -0.506 0.000 0.856 130 D CB -0.089 40.199 40.800 -0.852 0.000 0.922 130 D HN 0.083 nan 8.370 nan 0.000 0.518 131 A N 1.924 124.578 122.820 -0.276 0.000 1.883 131 A HA -0.130 4.191 4.320 0.001 0.000 0.217 131 A C -0.205 177.134 177.584 -0.408 0.000 1.186 131 A CA 1.275 53.151 52.037 -0.268 0.000 0.624 131 A CB -1.355 17.584 19.000 -0.102 0.000 0.822 131 A HN 0.163 nan 8.150 nan 0.000 0.444 132 P HA -0.086 nan 4.420 nan 0.000 0.218 132 P C 1.295 178.436 177.300 -0.266 0.000 1.149 132 P CA 0.731 63.575 63.100 -0.426 0.000 0.817 132 P CB -0.113 31.445 31.700 -0.236 0.000 0.785 133 L N -1.725 119.351 121.223 -0.246 0.000 2.275 133 L HA -0.088 4.252 4.340 0.001 0.000 0.215 133 L C 2.140 179.019 176.870 0.016 0.000 1.119 133 L CA 0.926 55.694 54.840 -0.120 0.000 0.790 133 L CB -0.627 41.294 42.059 -0.230 0.000 0.919 133 L HN -0.087 nan 8.230 nan 0.000 0.443 134 V N -0.156 119.698 119.914 -0.100 0.000 2.331 134 V HA -0.179 3.941 4.120 0.001 0.000 0.242 134 V C 2.285 178.465 176.094 0.143 0.000 1.034 134 V CA 1.125 63.472 62.300 0.078 0.000 1.027 134 V CB -0.102 31.724 31.823 0.004 0.000 0.667 134 V HN 0.292 nan 8.190 nan 0.000 0.457 135 L N 0.738 121.946 121.223 -0.025 0.000 2.131 135 L HA -0.173 4.167 4.340 0.001 0.000 0.210 135 L C 2.659 179.524 176.870 -0.008 0.000 1.092 135 L CA 1.811 56.620 54.840 -0.052 0.000 0.759 135 L CB -0.666 41.165 42.059 -0.381 0.000 0.903 135 L HN 0.440 nan 8.230 nan 0.000 0.435 136 R N 0.578 121.065 120.500 -0.022 0.000 2.328 136 R HA -0.115 4.225 4.340 0.001 0.000 0.207 136 R C 1.572 177.933 176.300 0.101 0.000 1.056 136 R CA 0.791 56.898 56.100 0.013 0.000 1.016 136 R CB -0.357 29.945 30.300 0.005 0.000 0.872 136 R HN 0.292 nan 8.270 nan 0.000 0.471 137 K N 0.781 121.312 120.400 0.218 0.000 2.555 137 K HA 0.002 4.323 4.320 0.001 0.000 0.193 137 K C 0.891 177.719 176.600 0.380 0.000 1.032 137 K CA 1.171 57.642 56.287 0.306 0.000 1.004 137 K CB 0.364 33.058 32.500 0.324 0.000 0.804 137 K HN 0.462 nan 8.250 nan 0.000 0.496 138 S N -2.042 113.772 115.700 0.191 0.000 2.391 138 S HA 0.016 4.486 4.470 0.001 0.000 0.275 138 S C 0.196 174.729 174.600 -0.111 0.000 1.032 138 S CA -0.679 57.505 58.200 -0.027 0.000 1.421 138 S CB -0.137 62.824 63.200 -0.398 0.000 1.176 138 S HN 0.216 nan 8.310 nan 0.000 0.615 139 C N 5.887 125.130 119.300 -0.094 0.000 2.482 139 C HA 0.618 5.079 4.460 0.001 0.000 0.378 139 C C -0.737 174.237 174.990 -0.027 0.000 1.284 139 C CA -1.414 57.553 59.018 -0.085 0.000 1.826 139 C CB 0.861 28.536 27.740 -0.109 0.000 2.473 139 C HN 0.503 nan 8.230 nan 0.000 0.562 140 P HA 0.080 nan 4.420 nan 0.000 0.236 140 P C 0.379 177.705 177.300 0.044 0.000 1.177 140 P CA 0.561 63.671 63.100 0.016 0.000 0.773 140 P CB 0.076 31.782 31.700 0.009 0.000 0.878 141 A N 0.870 123.729 122.820 0.065 0.000 2.351 141 A HA 0.198 4.519 4.320 0.001 0.000 0.257 141 A C -0.017 177.652 177.584 0.142 0.000 1.087 141 A CA -0.259 51.856 52.037 0.129 0.000 0.798 141 A CB -0.185 18.945 19.000 0.217 0.000 1.033 141 A HN -0.046 nan 8.150 nan 0.000 0.488 142 D N 1.528 122.039 120.400 0.184 0.000 2.352 142 D HA 0.269 4.909 4.640 0.001 0.000 0.245 142 D C 0.504 176.989 176.300 0.309 0.000 1.224 142 D CA 0.087 54.202 54.000 0.192 0.000 0.879 142 D CB 0.177 41.073 40.800 0.159 0.000 1.057 142 D HN 0.379 nan 8.370 nan 0.000 0.491 143 L N 3.244 124.592 121.223 0.208 0.000 2.592 143 L HA 0.080 4.420 4.340 0.001 0.000 0.227 143 L C 1.303 178.334 176.870 0.267 0.000 1.127 143 L CA -0.268 54.681 54.840 0.183 0.000 0.884 143 L CB -0.408 41.548 42.059 -0.173 0.000 1.065 143 L HN 0.479 nan 8.230 nan 0.000 0.457 144 H N 2.351 121.528 119.070 0.178 0.000 2.897 144 H HA 0.019 4.576 4.556 0.001 0.000 0.347 144 H C -1.694 173.753 175.328 0.199 0.000 1.068 144 H CA -1.100 55.039 56.048 0.151 0.000 1.426 144 H CB 1.626 31.451 29.762 0.106 0.000 1.410 144 H HN -0.132 nan 8.280 nan 0.000 0.597 145 P HA -0.165 nan 4.420 nan 0.000 0.217 145 P C 1.242 178.695 177.300 0.256 0.000 1.151 145 P CA 1.824 64.983 63.100 0.098 0.000 0.849 145 P CB 0.140 31.797 31.700 -0.073 0.000 0.787 146 R N -1.260 119.533 120.500 0.489 0.000 2.189 146 R HA 0.075 4.415 4.340 0.001 0.000 0.223 146 R C 1.919 178.332 176.300 0.188 0.000 1.092 146 R CA 1.297 57.566 56.100 0.281 0.000 0.989 146 R CB -0.391 30.024 30.300 0.192 0.000 0.876 146 R HN 0.196 nan 8.270 nan 0.000 0.457 147 A N -0.628 122.339 122.820 0.246 0.000 2.192 147 A HA 0.174 4.494 4.320 0.001 0.000 0.208 147 A C 0.368 178.063 177.584 0.185 0.000 1.220 147 A CA -0.178 51.961 52.037 0.169 0.000 0.900 147 A CB 0.515 19.613 19.000 0.163 0.000 0.937 147 A HN 0.204 nan 8.150 nan 0.000 0.487 148 F N 1.211 121.252 119.950 0.150 0.000 2.451 148 F HA 0.619 5.146 4.527 0.000 0.000 0.367 148 F C 0.460 176.308 175.800 0.080 0.000 1.100 148 F CA -1.009 57.080 58.000 0.149 0.000 1.171 148 F CB 0.615 39.782 39.000 0.279 0.000 1.405 148 F HN 0.215 nan 8.300 nan 0.000 0.482 149 A N 3.168 126.093 122.820 0.175 0.000 2.366 149 A HA 0.491 4.811 4.320 0.001 0.000 0.249 149 A C -0.171 177.479 177.584 0.109 0.000 1.084 149 A CA -0.450 51.655 52.037 0.113 0.000 0.794 149 A CB 0.429 19.450 19.000 0.035 0.000 1.034 149 A HN 0.439 nan 8.150 nan 0.000 0.491 150 V N 2.161 122.092 119.914 0.028 0.000 2.694 150 V HA 0.029 4.149 4.120 0.001 0.000 0.306 150 V C 1.123 177.244 176.094 0.045 0.000 1.054 150 V CA 1.504 63.788 62.300 -0.027 0.000 1.161 150 V CB 0.043 31.832 31.823 -0.057 0.000 0.916 150 V HN 1.178 nan 8.190 nan 0.000 0.490 151 N N 2.053 120.814 118.700 0.103 0.000 2.818 151 N HA -0.166 4.574 4.740 0.001 0.000 0.250 151 N C -0.129 175.536 175.510 0.258 0.000 1.108 151 N CA 1.100 54.316 53.050 0.277 0.000 0.745 151 N CB -0.691 37.908 38.487 0.187 0.000 1.104 151 N HN 0.865 nan 8.380 nan 0.000 0.557 152 Q N -0.482 119.467 119.800 0.248 0.000 2.301 152 Q HA 0.809 5.149 4.340 0.001 0.000 0.267 152 Q C -0.900 175.245 176.000 0.241 0.000 1.035 152 Q CA -0.391 55.446 55.803 0.057 0.000 0.856 152 Q CB 1.988 30.575 28.738 -0.252 0.000 1.337 152 Q HN 0.328 nan 8.270 nan 0.000 0.450 153 A N 2.303 125.161 122.820 0.064 0.000 2.486 153 A HA 0.810 5.130 4.320 0.001 0.000 0.300 153 A C -1.091 176.574 177.584 0.133 0.000 1.048 153 A CA -0.603 51.551 52.037 0.196 0.000 0.696 153 A CB 1.057 20.011 19.000 -0.077 0.000 1.278 153 A HN 0.718 nan 8.150 nan 0.000 0.405 154 I N -1.236 119.486 120.570 0.254 0.000 3.095 154 I HA 0.797 4.967 4.170 0.001 0.000 0.310 154 I C -1.109 175.121 176.117 0.189 0.000 1.196 154 I CA -1.348 60.069 61.300 0.196 0.000 0.985 154 I CB 2.125 40.233 38.000 0.180 0.000 1.250 154 I HN 0.254 nan 8.210 nan 0.000 0.446 155 V N 2.452 122.455 119.914 0.149 0.000 2.406 155 V HA 0.546 4.667 4.120 0.001 0.000 0.272 155 V C 0.274 176.421 176.094 0.088 0.000 1.043 155 V CA 0.282 62.639 62.300 0.095 0.000 0.915 155 V CB 0.509 32.369 31.823 0.062 0.000 0.988 155 V HN 0.987 nan 8.190 nan 0.000 0.466 156 T N 2.819 117.412 114.554 0.065 0.000 2.606 156 T HA 0.530 4.880 4.350 0.001 0.000 0.280 156 T C -1.029 173.662 174.700 -0.015 0.000 1.074 156 T CA -0.023 62.104 62.100 0.044 0.000 1.140 156 T CB 1.897 70.820 68.868 0.091 0.000 1.631 156 T HN 0.670 nan 8.240 nan 0.000 0.464 157 S N 0.158 115.833 115.700 -0.043 0.000 2.547 157 S HA 0.777 5.248 4.470 0.001 0.000 0.281 157 S C -1.776 172.726 174.600 -0.163 0.000 1.118 157 S CA -0.419 57.716 58.200 -0.108 0.000 0.947 157 S CB 1.281 64.415 63.200 -0.109 0.000 1.053 157 S HN 0.631 nan 8.310 nan 0.000 0.482 158 V N 3.034 122.806 119.914 -0.237 0.000 2.888 158 V HA 0.803 4.923 4.120 0.001 0.000 0.309 158 V C 0.606 176.368 176.094 -0.553 0.000 1.114 158 V CA -0.152 61.912 62.300 -0.395 0.000 0.940 158 V CB 1.247 32.904 31.823 -0.276 0.000 1.021 158 V HN 1.808 nan 8.190 nan 0.000 0.426 159 A N 3.766 125.900 122.820 -1.143 0.000 2.799 159 A HA -0.266 4.055 4.320 0.001 0.000 0.287 159 A C 0.777 178.114 177.584 -0.412 0.000 1.484 159 A CA 1.445 52.736 52.037 -1.243 0.000 0.813 159 A CB -2.315 16.329 19.000 -0.594 0.000 1.009 159 A HN 1.807 nan 8.150 nan 0.000 0.545 160 N N -2.927 115.555 118.700 -0.363 0.000 2.741 160 N HA -0.217 4.523 4.740 0.001 0.000 0.251 160 N C -0.198 175.213 175.510 -0.164 0.000 1.112 160 N CA 1.441 54.390 53.050 -0.168 0.000 0.750 160 N CB -1.525 36.930 38.487 -0.054 0.000 1.119 160 N HN 1.863 nan 8.380 nan 0.000 0.561 161 I N -5.849 114.590 120.570 -0.218 0.000 2.994 161 I HA 0.712 4.882 4.170 0.001 0.000 0.306 161 I C -2.920 173.024 176.117 -0.288 0.000 1.195 161 I CA -2.761 58.352 61.300 -0.312 0.000 1.001 161 I CB 1.607 39.321 38.000 -0.476 0.000 1.244 161 I HN -0.346 nan 8.210 nan 0.000 0.437 162 P HA 0.303 nan 4.420 nan 0.000 0.264 162 P C -0.837 176.356 177.300 -0.178 0.000 1.193 162 P CA -0.004 62.969 63.100 -0.211 0.000 0.763 162 P CB 0.587 32.163 31.700 -0.207 0.000 0.810 163 V N 1.122 120.981 119.914 -0.091 0.000 3.216 163 V HA 0.533 4.654 4.120 0.001 0.000 0.302 163 V C -1.459 174.650 176.094 0.025 0.000 1.286 163 V CA -1.108 61.171 62.300 -0.035 0.000 1.048 163 V CB 1.873 33.679 31.823 -0.029 0.000 1.081 163 V HN 0.160 nan 8.190 nan 0.000 0.442 164 L N 2.338 123.603 121.223 0.070 0.000 2.295 164 L HA 0.667 5.008 4.340 0.001 0.000 0.285 164 L C -0.907 176.077 176.870 0.190 0.000 1.035 164 L CA -0.613 54.300 54.840 0.121 0.000 0.806 164 L CB 1.601 43.727 42.059 0.113 0.000 1.214 164 L HN 0.644 nan 8.230 nan 0.000 0.426 165 L N 3.919 125.299 121.223 0.261 0.000 2.325 165 L HA 0.567 4.907 4.340 0.001 0.000 0.281 165 L C -1.495 175.701 176.870 0.544 0.000 1.004 165 L CA -0.054 54.996 54.840 0.350 0.000 0.823 165 L CB 1.515 43.750 42.059 0.293 0.000 1.236 165 L HN 0.560 nan 8.230 nan 0.000 0.415 166 W N 6.546 128.013 121.300 0.278 0.000 2.715 166 W HA 0.482 5.142 4.660 0.001 0.000 0.331 166 W C -0.891 175.674 176.519 0.077 0.000 1.031 166 W CA -1.218 56.264 57.345 0.228 0.000 1.237 166 W CB 1.101 30.646 29.460 0.143 0.000 1.378 166 W HN 0.610 nan 8.180 nan 0.000 0.454 167 R N 3.957 124.556 120.500 0.164 0.000 2.248 167 R HA 0.155 4.495 4.340 0.001 0.000 0.337 167 R C 1.177 177.190 176.300 -0.479 0.000 1.106 167 R CA 0.843 56.563 56.100 -0.633 0.000 0.959 167 R CB 0.599 30.350 30.300 -0.914 0.000 1.075 167 R HN 0.641 nan 8.270 nan 0.000 0.480 168 T N -0.007 114.112 114.554 -0.726 0.000 3.067 168 T HA 0.209 4.559 4.350 0.001 0.000 0.261 168 T C 0.799 175.251 174.700 -0.413 0.000 1.110 168 T CA 0.433 62.080 62.100 -0.755 0.000 1.113 168 T CB 0.504 68.817 68.868 -0.925 0.000 0.917 168 T HN 0.530 nan 8.240 nan 0.000 0.499 169 G N 0.050 108.611 108.800 -0.399 0.000 2.645 169 G HA2 0.453 4.413 3.960 0.001 0.000 0.292 169 G HA3 0.453 4.413 3.960 0.001 0.000 0.292 169 G C -0.036 174.699 174.900 -0.274 0.000 1.415 169 G CA -0.129 44.810 45.100 -0.267 0.000 0.785 169 G HN -0.049 nan 8.290 nan 0.000 0.483 170 E N -0.431 119.668 120.200 -0.168 0.000 2.108 170 E HA -0.208 4.142 4.350 0.001 0.000 0.203 170 E C 1.683 178.211 176.600 -0.119 0.000 1.022 170 E CA 2.224 58.550 56.400 -0.124 0.000 0.823 170 E CB 0.067 29.723 29.700 -0.073 0.000 0.744 170 E HN 0.483 nan 8.360 nan 0.000 0.456 171 Q N -1.410 118.327 119.800 -0.104 0.000 2.115 171 Q HA 0.481 4.821 4.340 0.001 0.000 0.249 171 Q C -1.395 174.601 176.000 -0.008 0.000 0.830 171 Q CA 0.064 55.858 55.803 -0.015 0.000 1.104 171 Q CB 1.638 30.377 28.738 0.002 0.000 1.207 171 Q HN 0.214 nan 8.270 nan 0.000 0.464 172 A N 0.338 123.048 122.820 -0.185 0.000 2.330 172 A HA 0.721 5.042 4.320 0.001 0.000 0.313 172 A C -1.800 175.587 177.584 -0.328 0.000 1.124 172 A CA -0.369 51.577 52.037 -0.153 0.000 0.774 172 A CB 0.675 19.561 19.000 -0.190 0.000 1.198 172 A HN 0.323 nan 8.150 nan 0.000 0.465 173 W N 1.315 122.530 121.300 -0.143 0.000 2.839 173 W HA 0.626 5.286 4.660 0.000 0.000 0.334 173 W C 0.135 176.594 176.519 -0.100 0.000 1.064 173 W CA -0.425 56.842 57.345 -0.131 0.000 1.236 173 W CB 1.703 31.092 29.460 -0.119 0.000 1.405 173 W HN 0.585 nan 8.180 nan 0.000 0.478 174 R N 3.314 123.897 120.500 0.139 0.000 2.295 174 R HA 0.659 5.000 4.340 0.001 0.000 0.324 174 R C -0.313 176.114 176.300 0.212 0.000 0.968 174 R CA -0.649 55.527 56.100 0.127 0.000 0.837 174 R CB 1.331 31.682 30.300 0.085 0.000 1.133 174 R HN 0.468 nan 8.270 nan 0.000 0.450 178 R N 0.049 120.626 120.500 0.130 0.000 2.623 178 R HA 0.440 4.780 4.340 0.001 0.000 0.271 178 R C 1.613 178.065 176.300 0.253 0.000 1.043 178 R CA 0.401 56.625 56.100 0.207 0.000 1.083 178 R CB 0.410 30.886 30.300 0.294 0.000 0.974 178 R HN 0.607 nan 8.270 nan 0.000 0.436 179 A N 2.124 125.037 122.820 0.156 0.000 1.896 179 A HA -0.297 4.023 4.320 0.001 0.000 0.220 179 A C 2.121 179.762 177.584 0.094 0.000 1.206 179 A CA 2.521 54.626 52.037 0.114 0.000 0.647 179 A CB -0.963 18.085 19.000 0.080 0.000 0.828 179 A HN 0.878 nan 8.150 nan 0.000 0.455 180 S N -1.504 114.216 115.700 0.034 0.000 2.469 180 S HA -0.071 4.400 4.470 0.001 0.000 0.238 180 S C 1.329 175.831 174.600 -0.163 0.000 0.998 180 S CA 1.328 59.462 58.200 -0.110 0.000 0.957 180 S CB -0.677 62.371 63.200 -0.253 0.000 0.764 180 S HN 0.419 nan 8.310 nan 0.000 0.514 181 F N 2.022 121.991 119.950 0.031 0.000 2.765 181 F HA 0.233 4.761 4.527 0.001 0.000 0.302 181 F C 2.404 178.250 175.800 0.077 0.000 1.111 181 F CA 0.185 58.213 58.000 0.047 0.000 1.359 181 F CB -0.718 38.295 39.000 0.021 0.000 1.097 181 F HN 0.125 nan 8.300 nan 0.000 0.577 182 T N -0.238 114.436 114.554 0.199 0.000 2.635 182 T HA -0.297 4.053 4.350 0.001 0.000 0.267 182 T C 1.936 176.667 174.700 0.052 0.000 1.040 182 T CA 1.963 64.134 62.100 0.119 0.000 1.156 182 T CB -0.251 68.666 68.868 0.081 0.000 0.863 182 T HN 0.386 nan 8.240 nan 0.000 0.430 183 E N 0.014 120.228 120.200 0.023 0.000 2.077 183 E HA -0.240 4.110 4.350 0.001 0.000 0.193 183 E C 2.187 178.664 176.600 -0.205 0.000 0.989 183 E CA 1.007 57.318 56.400 -0.148 0.000 0.800 183 E CB -0.160 29.506 29.700 -0.056 0.000 0.746 183 E HN 0.627 nan 8.360 nan 0.000 0.452 184 H N -0.144 118.911 119.070 -0.024 0.000 2.387 184 H HA -0.073 4.483 4.556 0.001 0.000 0.299 184 H C 1.644 177.054 175.328 0.137 0.000 1.090 184 H CA 1.894 57.998 56.048 0.094 0.000 1.332 184 H CB 0.048 29.916 29.762 0.177 0.000 1.386 184 H HN 0.168 nan 8.280 nan 0.000 0.516 185 T N 0.669 115.307 114.554 0.140 0.000 2.857 185 T HA -0.052 4.299 4.350 0.001 0.000 0.266 185 T C 2.375 177.132 174.700 0.096 0.000 1.048 185 T CA 1.080 63.250 62.100 0.116 0.000 1.139 185 T CB -0.302 68.649 68.868 0.138 0.000 0.874 185 T HN 0.126 nan 8.240 nan 0.000 0.455 186 V N 1.231 121.147 119.914 0.005 0.000 2.295 186 V HA -0.212 3.909 4.120 0.001 0.000 0.246 186 V C 2.210 178.342 176.094 0.062 0.000 1.049 186 V CA 1.713 64.010 62.300 -0.005 0.000 1.024 186 V CB -0.728 31.028 31.823 -0.112 0.000 0.648 186 V HN 0.655 nan 8.190 nan 0.000 0.447 187 H N -2.453 116.626 119.070 0.014 0.000 2.353 187 H HA -0.266 4.290 4.556 0.001 0.000 0.300 187 H C 2.084 177.392 175.328 -0.033 0.000 1.090 187 H CA 1.810 57.846 56.048 -0.019 0.000 1.327 187 H CB -0.114 29.635 29.762 -0.022 0.000 1.383 187 H HN 0.580 nan 8.280 nan 0.000 0.508 188 W N 1.613 122.875 121.300 -0.063 0.000 2.355 188 W HA -0.184 4.476 4.660 0.001 0.000 0.309 188 W C 1.804 178.301 176.519 -0.037 0.000 1.206 188 W CA 1.324 58.612 57.345 -0.095 0.000 1.284 188 W CB -0.401 28.954 29.460 -0.174 0.000 1.145 188 W HN 0.045 nan 8.180 nan 0.000 0.502 189 L N -0.384 120.990 121.223 0.251 0.000 2.017 189 L HA -0.273 4.068 4.340 0.001 0.000 0.208 189 L C 2.341 179.163 176.870 -0.081 0.000 1.073 189 L CA 1.433 56.341 54.840 0.113 0.000 0.745 189 L CB -1.400 40.779 42.059 0.200 0.000 0.894 189 L HN -0.141 nan 8.230 nan 0.000 0.432 190 V N 0.216 120.113 119.914 -0.028 0.000 2.324 190 V HA -0.368 3.752 4.120 0.001 0.000 0.250 190 V C 2.192 178.211 176.094 -0.124 0.000 1.060 190 V CA 2.312 64.586 62.300 -0.043 0.000 1.042 190 V CB -0.568 31.260 31.823 0.007 0.000 0.650 190 V HN 0.548 nan 8.190 nan 0.000 0.450 191 D N -0.022 120.256 120.400 -0.204 0.000 2.097 191 D HA -0.023 4.617 4.640 0.001 0.000 0.195 191 D C 1.295 177.381 176.300 -0.356 0.000 0.989 191 D CA 1.067 54.903 54.000 -0.273 0.000 0.827 191 D CB -0.168 40.438 40.800 -0.324 0.000 0.966 191 D HN 0.532 nan 8.370 nan 0.000 0.456 195 E N 0.306 120.276 120.200 -0.383 0.000 2.130 195 E HA -0.167 4.183 4.350 0.001 0.000 0.196 195 E C 0.922 177.175 176.600 -0.577 0.000 0.998 195 E CA 1.864 57.927 56.400 -0.562 0.000 0.806 195 E CB -0.277 28.912 29.700 -0.852 0.000 0.738 195 E HN 0.632 nan 8.360 nan 0.000 0.459 196 F N -0.077 119.835 119.950 -0.064 0.000 2.811 196 F HA 0.257 4.784 4.527 0.000 0.000 0.301 196 F C 2.023 177.798 175.800 -0.042 0.000 1.151 196 F CA 0.508 58.478 58.000 -0.049 0.000 1.412 196 F CB -0.054 38.916 39.000 -0.050 0.000 1.113 196 F HN 0.098 nan 8.300 nan 0.000 0.579 197 A N -0.434 122.405 122.820 0.032 0.000 2.072 197 A HA 0.053 4.374 4.320 0.001 0.000 0.216 197 A C 1.645 179.224 177.584 -0.009 0.000 1.156 197 A CA 0.671 52.718 52.037 0.016 0.000 0.701 197 A CB -0.668 18.325 19.000 -0.012 0.000 0.816 197 A HN 0.297 nan 8.150 nan 0.000 0.458 198 S N 0.000 115.674 115.700 -0.043 0.000 2.498 198 S HA 0.000 4.470 4.470 0.001 0.000 0.327 198 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 198 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 198 S HN 0.000 nan 8.310 nan 0.000 0.517