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 2f1s_1_A DATA FIRST_RESID 7 DATA SEQUENCE VPSLPFLRHL LEELDSHEDS LLLFLCHDAA PGCTTVTQAL CSLSQQRKLT DATA SEQUENCE LAALVEMLYV LQRMDLLKSR FGLSKEGAEQ LLGTSFLTRY RKLMVCVGEE DATA SEQUENCE LDSSELRALR LFACNLNPSL STALSESSRF VELVLALENV GLVSPSSVSV DATA SEQUENCE LADMLRTLRR LDLCQQLVEY EQQEQAR 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.129 176.094 0.058 0.000 1.182 7 V CA 0.000 62.329 62.300 0.048 0.000 1.235 7 V CB 0.000 31.848 31.823 0.042 0.000 1.184 8 P HA 0.477 nan 4.420 nan 0.000 0.268 8 P C 0.145 177.533 177.300 0.147 0.000 1.205 8 P CA 0.875 64.049 63.100 0.124 0.000 0.771 8 P CB 0.978 32.879 31.700 0.336 0.000 0.858 9 S N 2.030 117.796 115.700 0.110 0.000 2.579 9 S HA 0.038 4.505 4.470 -0.006 0.000 0.275 9 S C 1.094 175.811 174.600 0.196 0.000 1.345 9 S CA -0.587 57.688 58.200 0.125 0.000 1.031 9 S CB 0.353 63.602 63.200 0.080 0.000 0.892 9 S HN 0.362 nan 8.310 nan 0.000 0.529 10 L N 3.086 124.389 121.223 0.132 0.000 2.012 10 L HA 0.111 4.448 4.340 -0.006 0.000 0.210 10 L C -0.965 175.982 176.870 0.128 0.000 1.073 10 L CA 1.809 56.721 54.840 0.120 0.000 0.748 10 L CB -1.592 40.512 42.059 0.076 0.000 0.891 10 L HN 0.595 nan 8.230 nan 0.000 0.431 11 P HA -0.216 nan 4.420 nan 0.000 0.216 11 P C 1.617 179.013 177.300 0.161 0.000 1.150 11 P CA 1.417 64.586 63.100 0.114 0.000 0.837 11 P CB -0.195 31.557 31.700 0.087 0.000 0.786 12 F N 0.296 120.267 119.950 0.035 0.000 2.084 12 F HA -0.148 4.376 4.527 -0.005 0.000 0.296 12 F C 1.915 177.770 175.800 0.091 0.000 1.111 12 F CA 1.466 59.486 58.000 0.034 0.000 1.224 12 F CB -0.989 38.020 39.000 0.016 0.000 0.991 12 F HN -0.275 nan 8.300 nan 0.000 0.471 13 L N 0.058 121.355 121.223 0.124 0.000 2.012 13 L HA -0.228 4.108 4.340 -0.006 0.000 0.210 13 L C 2.729 179.583 176.870 -0.027 0.000 1.073 13 L CA 1.668 56.518 54.840 0.017 0.000 0.748 13 L CB -0.856 41.296 42.059 0.155 0.000 0.891 13 L HN 0.088 nan 8.230 nan 0.000 0.431 14 R N -1.099 119.420 120.500 0.032 0.000 2.081 14 R HA -0.201 4.135 4.340 -0.006 0.000 0.235 14 R C 2.469 178.774 176.300 0.008 0.000 1.131 14 R CA 1.451 57.566 56.100 0.025 0.000 0.960 14 R CB -0.565 29.764 30.300 0.048 0.000 0.856 14 R HN 0.457 nan 8.270 nan 0.000 0.436 15 H N 0.795 119.811 119.070 -0.090 0.000 2.387 15 H HA -0.151 4.402 4.556 -0.005 0.000 0.299 15 H C 2.028 177.264 175.328 -0.155 0.000 1.099 15 H CA 1.573 57.559 56.048 -0.103 0.000 1.315 15 H CB 0.084 29.789 29.762 -0.095 0.000 1.380 15 H HN 0.121 nan 8.280 nan 0.000 0.513 16 L N 1.207 122.324 121.223 -0.177 0.000 2.042 16 L HA -0.160 4.176 4.340 -0.006 0.000 0.210 16 L C 2.511 179.286 176.870 -0.159 0.000 1.076 16 L CA 1.338 56.035 54.840 -0.239 0.000 0.749 16 L CB -0.995 40.882 42.059 -0.303 0.000 0.893 16 L HN 0.280 nan 8.230 nan 0.000 0.432 17 L N -0.403 120.758 121.223 -0.103 0.000 2.127 17 L HA -0.247 4.090 4.340 -0.006 0.000 0.211 17 L C 2.557 179.381 176.870 -0.077 0.000 1.089 17 L CA 1.660 56.464 54.840 -0.061 0.000 0.757 17 L CB -0.551 41.492 42.059 -0.027 0.000 0.899 17 L HN 0.481 nan 8.230 nan 0.000 0.434 18 E N 0.026 120.154 120.200 -0.121 0.000 2.331 18 E HA -0.227 4.119 4.350 -0.006 0.000 0.199 18 E C 1.622 178.151 176.600 -0.118 0.000 1.008 18 E CA 0.812 57.139 56.400 -0.123 0.000 0.843 18 E CB 0.221 29.810 29.700 -0.184 0.000 0.761 18 E HN 0.428 nan 8.360 nan 0.000 0.507 19 E N -0.001 120.120 120.200 -0.131 0.000 2.427 19 E HA 0.008 4.354 4.350 -0.006 0.000 0.196 19 E C 0.439 177.007 176.600 -0.054 0.000 1.028 19 E CA 0.270 56.612 56.400 -0.098 0.000 0.864 19 E CB 0.163 29.801 29.700 -0.103 0.000 0.813 19 E HN 0.369 nan 8.360 nan 0.000 0.514 20 L N 2.417 123.615 121.223 -0.041 0.000 2.375 20 L HA 0.136 4.473 4.340 -0.006 0.000 0.271 20 L C 0.531 177.396 176.870 -0.009 0.000 1.107 20 L CA -0.863 53.967 54.840 -0.016 0.000 0.806 20 L CB 0.620 42.674 42.059 -0.008 0.000 1.146 20 L HN -0.062 nan 8.230 nan 0.000 0.447 21 D N -0.396 120.009 120.400 0.008 0.000 2.466 21 D HA 0.129 4.766 4.640 -0.006 0.000 0.262 21 D C 1.025 177.342 176.300 0.029 0.000 1.177 21 D CA -0.296 53.714 54.000 0.017 0.000 1.035 21 D CB 0.647 41.464 40.800 0.027 0.000 1.105 21 D HN 0.495 nan 8.370 nan 0.000 0.551 22 S N -1.182 114.541 115.700 0.037 0.000 2.382 22 S HA -0.299 4.167 4.470 -0.006 0.000 0.228 22 S C 1.866 176.497 174.600 0.052 0.000 1.027 22 S CA 1.521 59.744 58.200 0.037 0.000 0.991 22 S CB -0.879 62.343 63.200 0.036 0.000 0.823 22 S HN 0.666 nan 8.310 nan 0.000 0.469 23 H N 1.745 120.811 119.070 -0.007 0.000 2.321 23 H HA 0.040 4.593 4.556 -0.005 0.000 0.300 23 H C 2.065 177.391 175.328 -0.003 0.000 1.087 23 H CA 2.168 58.210 56.048 -0.009 0.000 1.319 23 H CB -0.419 29.332 29.762 -0.018 0.000 1.379 23 H HN 0.569 nan 8.280 nan 0.000 0.501 24 E N -0.217 119.978 120.200 -0.008 0.000 2.110 24 E HA -0.170 4.176 4.350 -0.006 0.000 0.193 24 E C 1.769 178.336 176.600 -0.055 0.000 0.988 24 E CA 1.142 57.513 56.400 -0.049 0.000 0.804 24 E CB 0.039 29.746 29.700 0.012 0.000 0.745 24 E HN 0.581 nan 8.360 nan 0.000 0.458 25 D N 0.184 120.567 120.400 -0.028 0.000 2.123 25 D HA -0.163 4.473 4.640 -0.006 0.000 0.196 25 D C 2.229 178.517 176.300 -0.018 0.000 0.992 25 D CA 1.693 55.686 54.000 -0.011 0.000 0.833 25 D CB -0.419 40.382 40.800 0.001 0.000 0.954 25 D HN 0.167 nan 8.370 nan 0.000 0.455 26 S N 0.372 116.035 115.700 -0.062 0.000 2.368 26 S HA -0.106 4.360 4.470 -0.006 0.000 0.225 26 S C 2.290 176.858 174.600 -0.054 0.000 1.030 26 S CA 0.625 58.789 58.200 -0.060 0.000 0.999 26 S CB -0.707 62.430 63.200 -0.104 0.000 0.844 26 S HN 0.258 nan 8.310 nan 0.000 0.459 27 L N 0.731 121.866 121.223 -0.146 0.000 2.046 27 L HA -0.032 4.304 4.340 -0.006 0.000 0.208 27 L C 2.764 179.678 176.870 0.074 0.000 1.077 27 L CA 1.177 55.975 54.840 -0.069 0.000 0.747 27 L CB -0.726 41.246 42.059 -0.145 0.000 0.896 27 L HN 0.324 nan 8.230 nan 0.000 0.432 28 L N -0.417 120.834 121.223 0.047 0.000 2.056 28 L HA -0.221 4.116 4.340 -0.006 0.000 0.207 28 L C 2.593 179.532 176.870 0.115 0.000 1.078 28 L CA 1.291 56.181 54.840 0.084 0.000 0.749 28 L CB -0.438 41.658 42.059 0.063 0.000 0.901 28 L HN 0.303 nan 8.230 nan 0.000 0.433 29 L N -1.136 120.148 121.223 0.102 0.000 2.042 29 L HA -0.274 4.062 4.340 -0.006 0.000 0.210 29 L C 2.568 179.534 176.870 0.161 0.000 1.076 29 L CA 1.334 56.242 54.840 0.113 0.000 0.749 29 L CB -0.542 41.574 42.059 0.094 0.000 0.893 29 L HN 0.174 nan 8.230 nan 0.000 0.432 30 F N 0.556 120.519 119.950 0.022 0.000 2.134 30 F HA -0.220 4.304 4.527 -0.005 0.000 0.299 30 F C 2.174 178.009 175.800 0.058 0.000 1.097 30 F CA 1.466 59.470 58.000 0.006 0.000 1.264 30 F CB -0.146 38.810 39.000 -0.073 0.000 1.001 30 F HN -0.120 nan 8.300 nan 0.000 0.479 31 L N -0.678 120.616 121.223 0.118 0.000 2.191 31 L HA -0.252 4.085 4.340 -0.006 0.000 0.212 31 L C 1.866 178.800 176.870 0.106 0.000 1.103 31 L CA 0.799 55.664 54.840 0.043 0.000 0.769 31 L CB -0.730 41.390 42.059 0.101 0.000 0.908 31 L HN 0.260 nan 8.230 nan 0.000 0.438 32 C N -1.845 117.542 119.300 0.145 0.000 2.693 32 C HA 0.052 4.509 4.460 -0.006 0.000 0.286 32 C C 2.252 177.284 174.990 0.070 0.000 1.277 32 C CA -0.505 58.618 59.018 0.174 0.000 1.705 32 C CB -1.542 26.270 27.740 0.120 0.000 1.879 32 C HN 0.490 nan 8.230 nan 0.000 0.607 33 H N 1.868 120.885 119.070 -0.089 0.000 2.387 33 H HA -0.112 4.441 4.556 -0.006 0.000 0.299 33 H C 1.726 177.013 175.328 -0.069 0.000 1.090 33 H CA 1.970 57.953 56.048 -0.109 0.000 1.332 33 H CB 0.113 29.733 29.762 -0.237 0.000 1.386 33 H HN 0.421 nan 8.280 nan 0.000 0.516 34 D N -0.493 119.894 120.400 -0.022 0.000 2.162 34 D HA 0.000 4.636 4.640 -0.006 0.000 0.203 34 D C 1.951 178.201 176.300 -0.084 0.000 0.967 34 D CA 1.153 55.123 54.000 -0.049 0.000 0.840 34 D CB -0.189 40.640 40.800 0.048 0.000 0.972 34 D HN 0.518 nan 8.370 nan 0.000 0.482 35 A N 0.344 123.112 122.820 -0.087 0.000 2.132 35 A HA 0.397 4.713 4.320 -0.006 0.000 0.213 35 A C 1.319 178.773 177.584 -0.216 0.000 1.154 35 A CA 0.689 52.604 52.037 -0.204 0.000 0.753 35 A CB 0.325 19.037 19.000 -0.480 0.000 0.826 35 A HN 0.143 nan 8.150 nan 0.000 0.469 36 A N 0.734 123.451 122.820 -0.173 0.000 3.105 36 A HA 0.615 4.932 4.320 -0.006 0.000 0.336 36 A C -2.900 174.605 177.584 -0.132 0.000 1.042 36 A CA -1.296 50.657 52.037 -0.140 0.000 0.851 36 A CB -0.026 18.906 19.000 -0.113 0.000 1.068 36 A HN 0.143 nan 8.150 nan 0.000 0.477 37 P HA 0.305 nan 4.420 nan 0.000 0.267 37 P C 1.279 178.513 177.300 -0.110 0.000 1.200 37 P CA 1.909 64.907 63.100 -0.169 0.000 0.772 37 P CB 0.854 32.469 31.700 -0.142 0.000 0.855 38 G N 0.935 109.675 108.800 -0.100 0.000 2.220 38 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.269 38 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.269 38 G C 0.289 175.174 174.900 -0.025 0.000 0.977 38 G CA 0.070 45.141 45.100 -0.049 0.000 0.634 38 G HN 0.664 nan 8.290 nan 0.000 0.539 39 C N 1.315 120.599 119.300 -0.027 0.000 2.593 39 C HA 0.582 5.038 4.460 -0.006 0.000 0.409 39 C C 1.943 176.943 174.990 0.017 0.000 1.304 39 C CA 0.749 59.764 59.018 -0.006 0.000 2.007 39 C CB 0.752 28.487 27.740 -0.009 0.000 2.614 39 C HN 0.742 nan 8.230 nan 0.000 0.585 40 T N -2.062 112.502 114.554 0.017 0.000 3.003 40 T HA 0.186 4.533 4.350 -0.006 0.000 0.261 40 T C 0.340 175.054 174.700 0.024 0.000 1.003 40 T CA 0.273 62.389 62.100 0.025 0.000 0.917 40 T CB -0.021 68.859 68.868 0.021 0.000 1.084 40 T HN 0.805 nan 8.240 nan 0.000 0.522 41 T N -0.733 113.833 114.554 0.020 0.000 2.906 41 T HA 0.557 4.903 4.350 -0.006 0.000 0.295 41 T C 1.309 176.021 174.700 0.021 0.000 1.061 41 T CA -0.165 61.946 62.100 0.019 0.000 1.000 41 T CB 1.907 70.783 68.868 0.013 0.000 1.103 41 T HN 0.191 nan 8.240 nan 0.000 0.486 42 V N 0.043 119.971 119.914 0.023 0.000 2.490 42 V HA -0.071 4.045 4.120 -0.006 0.000 0.250 42 V C 2.361 178.470 176.094 0.025 0.000 1.061 42 V CA 2.067 64.384 62.300 0.028 0.000 1.064 42 V CB -2.073 29.767 31.823 0.028 0.000 0.670 42 V HN 0.985 nan 8.190 nan 0.000 0.461 43 T N 0.324 114.889 114.554 0.019 0.000 2.684 43 T HA -0.265 4.081 4.350 -0.006 0.000 0.267 43 T C 2.015 176.724 174.700 0.015 0.000 1.036 43 T CA 2.448 64.559 62.100 0.018 0.000 1.148 43 T CB -0.365 68.511 68.868 0.015 0.000 0.863 43 T HN 0.652 nan 8.240 nan 0.000 0.436 44 Q N 0.363 120.169 119.800 0.010 0.000 2.050 44 Q HA -0.046 4.290 4.340 -0.006 0.000 0.202 44 Q C 2.740 178.737 176.000 -0.005 0.000 0.980 44 Q CA 1.441 57.245 55.803 0.002 0.000 0.840 44 Q CB -0.323 28.414 28.738 -0.000 0.000 0.898 44 Q HN 0.558 nan 8.270 nan 0.000 0.424 45 A N 0.863 123.683 122.820 0.001 0.000 1.902 45 A HA -0.158 4.158 4.320 -0.006 0.000 0.217 45 A C 2.061 179.638 177.584 -0.011 0.000 1.181 45 A CA 1.111 53.143 52.037 -0.008 0.000 0.623 45 A CB -0.649 18.361 19.000 0.017 0.000 0.818 45 A HN 0.283 nan 8.150 nan 0.000 0.443 46 L N -0.972 120.260 121.223 0.015 0.000 2.093 46 L HA -0.223 4.114 4.340 -0.006 0.000 0.208 46 L C 2.729 179.605 176.870 0.010 0.000 1.085 46 L CA 1.104 55.960 54.840 0.026 0.000 0.755 46 L CB -0.755 41.334 42.059 0.049 0.000 0.904 46 L HN 0.483 nan 8.230 nan 0.000 0.435 47 C N -1.071 118.233 119.300 0.006 0.000 2.413 47 C HA -0.198 4.259 4.460 -0.006 0.000 0.276 47 C C 3.355 178.333 174.990 -0.019 0.000 1.236 47 C CA 1.471 60.489 59.018 0.001 0.000 1.735 47 C CB -0.650 27.090 27.740 0.000 0.000 2.031 47 C HN 0.569 nan 8.230 nan 0.000 0.474 48 S N 0.127 115.806 115.700 -0.036 0.000 2.368 48 S HA -0.082 4.385 4.470 -0.006 0.000 0.225 48 S C 1.725 176.270 174.600 -0.091 0.000 1.030 48 S CA 1.359 59.522 58.200 -0.062 0.000 0.999 48 S CB -0.278 62.877 63.200 -0.075 0.000 0.844 48 S HN 0.605 nan 8.310 nan 0.000 0.459 49 L N 0.849 122.006 121.223 -0.109 0.000 2.093 49 L HA -0.035 4.302 4.340 -0.006 0.000 0.208 49 L C 2.838 179.664 176.870 -0.074 0.000 1.085 49 L CA 1.282 56.030 54.840 -0.154 0.000 0.755 49 L CB -0.698 41.257 42.059 -0.173 0.000 0.904 49 L HN 0.372 nan 8.230 nan 0.000 0.435 50 S N -0.165 115.518 115.700 -0.028 0.000 2.359 50 S HA -0.265 4.201 4.470 -0.006 0.000 0.224 50 S C 1.968 176.561 174.600 -0.013 0.000 1.035 50 S CA 1.556 59.755 58.200 -0.000 0.000 1.018 50 S CB -0.111 63.099 63.200 0.017 0.000 0.876 50 S HN 0.456 nan 8.310 nan 0.000 0.448 51 Q N -0.050 119.736 119.800 -0.024 0.000 2.234 51 Q HA -0.098 4.238 4.340 -0.006 0.000 0.206 51 Q C 1.975 177.955 176.000 -0.033 0.000 0.980 51 Q CA 1.402 57.189 55.803 -0.025 0.000 0.869 51 Q CB -0.098 28.622 28.738 -0.031 0.000 0.912 51 Q HN 0.689 nan 8.270 nan 0.000 0.436 52 Q N -0.419 119.350 119.800 -0.051 0.000 2.319 52 Q HA 0.166 4.503 4.340 -0.006 0.000 0.202 52 Q C -0.359 175.618 176.000 -0.039 0.000 0.896 52 Q CA -0.176 55.593 55.803 -0.056 0.000 0.942 52 Q CB 0.620 29.299 28.738 -0.098 0.000 1.083 52 Q HN 0.181 nan 8.270 nan 0.000 0.510 53 R N -0.115 120.372 120.500 -0.023 0.000 3.651 53 R HA -0.215 4.121 4.340 -0.006 0.000 0.292 53 R C 0.361 176.667 176.300 0.009 0.000 1.161 53 R CA 0.753 56.852 56.100 -0.000 0.000 0.787 53 R CB -1.347 28.955 30.300 0.004 0.000 1.249 53 R HN 0.176 nan 8.270 nan 0.000 0.476 54 K N -0.029 120.362 120.400 -0.015 0.000 2.354 54 K HA 0.102 4.418 4.320 -0.006 0.000 0.194 54 K C 0.303 176.970 176.600 0.111 0.000 1.038 54 K CA -0.070 56.225 56.287 0.013 0.000 1.052 54 K CB 0.364 32.750 32.500 -0.190 0.000 0.861 54 K HN -0.070 nan 8.250 nan 0.000 0.535 55 L N 2.963 124.231 121.223 0.075 0.000 2.422 55 L HA 0.095 4.431 4.340 -0.006 0.000 0.256 55 L C -0.028 176.911 176.870 0.115 0.000 1.202 55 L CA 0.208 55.123 54.840 0.126 0.000 1.119 55 L CB -0.529 41.587 42.059 0.095 0.000 1.383 55 L HN 0.071 nan 8.230 nan 0.000 0.411 56 T N -1.403 113.219 114.554 0.114 0.000 2.912 56 T HA 0.262 4.608 4.350 -0.006 0.000 0.280 56 T C 1.204 175.925 174.700 0.034 0.000 0.989 56 T CA -0.569 61.573 62.100 0.069 0.000 0.995 56 T CB 1.107 70.006 68.868 0.051 0.000 1.077 56 T HN 0.315 nan 8.240 nan 0.000 0.531 57 L N 1.381 122.604 121.223 -0.001 0.000 2.013 57 L HA 0.030 4.366 4.340 -0.006 0.000 0.212 57 L C 2.747 179.502 176.870 -0.191 0.000 1.073 57 L CA 2.571 57.349 54.840 -0.104 0.000 0.753 57 L CB -1.439 40.575 42.059 -0.075 0.000 0.890 57 L HN 0.907 nan 8.230 nan 0.000 0.432 58 A N -0.324 122.430 122.820 -0.111 0.000 1.908 58 A HA -0.162 4.154 4.320 -0.006 0.000 0.218 58 A C 2.476 179.992 177.584 -0.114 0.000 1.181 58 A CA 2.188 54.155 52.037 -0.116 0.000 0.627 58 A CB -1.318 17.639 19.000 -0.072 0.000 0.818 58 A HN 0.661 nan 8.150 nan 0.000 0.445 59 A N -0.465 122.322 122.820 -0.056 0.000 1.898 59 A HA -0.004 4.312 4.320 -0.006 0.000 0.216 59 A C 2.183 179.742 177.584 -0.043 0.000 1.181 59 A CA 1.459 53.466 52.037 -0.051 0.000 0.620 59 A CB -0.570 18.505 19.000 0.125 0.000 0.819 59 A HN 0.474 nan 8.150 nan 0.000 0.442 60 L N -0.689 120.513 121.223 -0.035 0.000 2.046 60 L HA -0.152 4.184 4.340 -0.006 0.000 0.208 60 L C 2.537 179.345 176.870 -0.104 0.000 1.077 60 L CA 1.017 55.845 54.840 -0.020 0.000 0.747 60 L CB -0.560 41.513 42.059 0.024 0.000 0.896 60 L HN 0.238 nan 8.230 nan 0.000 0.432 61 V N -0.197 119.549 119.914 -0.280 0.000 2.343 61 V HA -0.281 3.836 4.120 -0.006 0.000 0.247 61 V C 2.437 178.502 176.094 -0.048 0.000 1.051 61 V CA 1.785 63.953 62.300 -0.220 0.000 1.036 61 V CB -0.434 31.209 31.823 -0.300 0.000 0.654 61 V HN 0.453 nan 8.190 nan 0.000 0.451 62 E N -0.538 119.617 120.200 -0.075 0.000 2.077 62 E HA -0.247 4.100 4.350 -0.006 0.000 0.193 62 E C 2.253 178.878 176.600 0.041 0.000 0.989 62 E CA 1.587 57.968 56.400 -0.032 0.000 0.800 62 E CB -0.215 29.419 29.700 -0.111 0.000 0.746 62 E HN 0.551 nan 8.360 nan 0.000 0.452 63 M N 0.445 120.050 119.600 0.008 0.000 2.065 63 M HA -0.215 4.261 4.480 -0.006 0.000 0.259 63 M C 2.395 178.739 176.300 0.073 0.000 1.069 63 M CA 1.525 56.849 55.300 0.040 0.000 1.110 63 M CB -0.375 32.258 32.600 0.055 0.000 1.328 63 M HN 0.116 nan 8.290 nan 0.000 0.405 64 L N -1.551 119.727 121.223 0.092 0.000 2.083 64 L HA -0.235 4.102 4.340 -0.006 0.000 0.209 64 L C 2.563 179.493 176.870 0.101 0.000 1.083 64 L CA 1.329 56.231 54.840 0.104 0.000 0.752 64 L CB -0.848 41.302 42.059 0.152 0.000 0.899 64 L HN 0.276 nan 8.230 nan 0.000 0.433 65 Y N 0.312 120.618 120.300 0.009 0.000 2.145 65 Y HA -0.227 4.320 4.550 -0.005 0.000 0.286 65 Y C 2.422 178.322 175.900 0.001 0.000 1.145 65 Y CA 1.629 59.731 58.100 0.004 0.000 1.148 65 Y CB -0.169 38.284 38.460 -0.012 0.000 0.981 65 Y HN -0.171 nan 8.280 nan 0.000 0.507 66 V N 0.633 120.625 119.914 0.130 0.000 2.490 66 V HA -0.297 3.819 4.120 -0.006 0.000 0.250 66 V C 2.154 178.225 176.094 -0.039 0.000 1.061 66 V CA 1.788 64.112 62.300 0.041 0.000 1.064 66 V CB -0.612 31.259 31.823 0.081 0.000 0.670 66 V HN 0.439 nan 8.190 nan 0.000 0.461 67 L N -0.122 121.090 121.223 -0.020 0.000 2.599 67 L HA 0.057 4.393 4.340 -0.006 0.000 0.230 67 L C 1.036 177.873 176.870 -0.054 0.000 1.141 67 L CA 0.228 55.056 54.840 -0.021 0.000 0.877 67 L CB -0.256 41.808 42.059 0.008 0.000 1.009 67 L HN 0.384 nan 8.230 nan 0.000 0.447 68 Q N 0.113 119.838 119.800 -0.126 0.000 2.494 68 Q HA -0.192 4.144 4.340 -0.006 0.000 0.272 68 Q C -0.131 175.822 176.000 -0.078 0.000 1.145 68 Q CA 0.655 56.365 55.803 -0.156 0.000 0.943 68 Q CB -1.319 27.342 28.738 -0.128 0.000 1.338 68 Q HN 0.389 nan 8.270 nan 0.000 0.492 69 R N 0.428 120.907 120.500 -0.036 0.000 3.956 69 R HA 0.231 4.567 4.340 -0.006 0.000 0.237 69 R C 1.194 177.511 176.300 0.028 0.000 1.552 69 R CA -0.274 55.827 56.100 0.003 0.000 1.529 69 R CB -0.095 30.218 30.300 0.021 0.000 1.376 69 R HN 0.184 nan 8.270 nan 0.000 0.733 70 M N 0.786 120.393 119.600 0.010 0.000 2.374 70 M HA -0.131 4.345 4.480 -0.006 0.000 0.264 70 M C 1.508 177.838 176.300 0.049 0.000 1.067 70 M CA 1.254 56.578 55.300 0.039 0.000 1.103 70 M CB -0.273 32.339 32.600 0.020 0.000 1.402 70 M HN 0.287 nan 8.290 nan 0.000 0.444 71 D N 0.017 120.435 120.400 0.031 0.000 2.117 71 D HA -0.193 4.444 4.640 -0.006 0.000 0.197 71 D C 1.887 178.209 176.300 0.037 0.000 0.987 71 D CA 1.448 55.464 54.000 0.027 0.000 0.829 71 D CB -0.818 39.988 40.800 0.011 0.000 0.961 71 D HN 0.379 nan 8.370 nan 0.000 0.460 72 L N -0.199 121.051 121.223 0.044 0.000 2.156 72 L HA -0.017 4.319 4.340 -0.006 0.000 0.208 72 L C 2.852 179.796 176.870 0.123 0.000 1.095 72 L CA 0.353 55.224 54.840 0.051 0.000 0.770 72 L CB -0.376 41.711 42.059 0.047 0.000 0.914 72 L HN -0.018 nan 8.230 nan 0.000 0.439 73 L N -0.164 121.164 121.223 0.176 0.000 2.046 73 L HA -0.230 4.106 4.340 -0.006 0.000 0.208 73 L C 2.673 179.673 176.870 0.217 0.000 1.077 73 L CA 1.481 56.486 54.840 0.276 0.000 0.747 73 L CB -0.390 41.798 42.059 0.215 0.000 0.896 73 L HN 0.217 nan 8.230 nan 0.000 0.432 74 K N -0.320 120.156 120.400 0.127 0.000 2.001 74 K HA -0.131 4.186 4.320 -0.006 0.000 0.208 74 K C 2.366 179.004 176.600 0.063 0.000 1.048 74 K CA 1.726 58.068 56.287 0.092 0.000 0.932 74 K CB -0.183 32.355 32.500 0.063 0.000 0.715 74 K HN 0.349 nan 8.250 nan 0.000 0.437 75 S N 0.585 116.306 115.700 0.036 0.000 2.406 75 S HA -0.021 4.445 4.470 -0.006 0.000 0.228 75 S C 1.863 176.443 174.600 -0.033 0.000 1.020 75 S CA 0.589 58.793 58.200 0.007 0.000 0.965 75 S CB 0.018 63.219 63.200 0.001 0.000 0.798 75 S HN 0.133 nan 8.310 nan 0.000 0.488 76 R N -0.351 120.081 120.500 -0.113 0.000 2.206 76 R HA 0.372 4.708 4.340 -0.006 0.000 0.198 76 R C 0.387 176.373 176.300 -0.523 0.000 0.986 76 R CA 0.441 56.341 56.100 -0.334 0.000 1.029 76 R CB -0.511 29.394 30.300 -0.658 0.000 0.966 76 R HN 0.566 nan 8.270 nan 0.000 0.487 77 F N -0.916 119.122 119.950 0.147 0.000 2.798 77 F HA 0.334 4.857 4.527 -0.006 0.000 0.328 77 F C 1.134 176.979 175.800 0.075 0.000 1.098 77 F CA 0.043 58.113 58.000 0.117 0.000 1.172 77 F CB 0.502 39.569 39.000 0.113 0.000 1.072 77 F HN 0.143 nan 8.300 nan 0.000 0.555 78 G N 1.778 110.679 108.800 0.168 0.000 2.198 78 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.260 78 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.260 78 G C -0.165 174.810 174.900 0.126 0.000 1.025 78 G CA 0.077 45.248 45.100 0.119 0.000 0.769 78 G HN 0.307 nan 8.290 nan 0.000 0.507 79 L N 1.190 122.509 121.223 0.159 0.000 2.322 79 L HA 0.590 4.927 4.340 -0.006 0.000 0.281 79 L C 1.155 178.092 176.870 0.111 0.000 1.014 79 L CA -0.469 54.449 54.840 0.130 0.000 0.815 79 L CB 1.843 43.989 42.059 0.146 0.000 1.247 79 L HN 0.372 nan 8.230 nan 0.000 0.421 80 S N 1.831 117.582 115.700 0.085 0.000 2.634 80 S HA 0.153 4.619 4.470 -0.006 0.000 0.261 80 S C 1.003 175.662 174.600 0.099 0.000 1.271 80 S CA -0.495 57.752 58.200 0.079 0.000 0.985 80 S CB 1.217 64.453 63.200 0.060 0.000 0.968 80 S HN 0.731 nan 8.310 nan 0.000 0.568 81 K N 0.396 120.860 120.400 0.108 0.000 2.063 81 K HA -0.191 4.126 4.320 -0.006 0.000 0.208 81 K C 1.728 178.412 176.600 0.139 0.000 1.048 81 K CA 1.949 58.334 56.287 0.164 0.000 0.928 81 K CB -0.331 32.252 32.500 0.139 0.000 0.713 81 K HN 0.682 nan 8.250 nan 0.000 0.442 82 E N -0.491 119.759 120.200 0.082 0.000 2.107 82 E HA -0.057 4.290 4.350 -0.006 0.000 0.191 82 E C 1.860 178.470 176.600 0.017 0.000 0.982 82 E CA 1.165 57.591 56.400 0.044 0.000 0.809 82 E CB -0.366 29.354 29.700 0.034 0.000 0.756 82 E HN 0.523 nan 8.360 nan 0.000 0.459 83 G N 0.737 109.556 108.800 0.031 0.000 2.440 83 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.218 83 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.218 83 G C 1.666 176.562 174.900 -0.007 0.000 1.154 83 G CA 0.970 46.081 45.100 0.018 0.000 0.767 83 G HN 0.393 nan 8.290 nan 0.000 0.552 84 A N 0.785 123.611 122.820 0.010 0.000 1.930 84 A HA 0.035 4.351 4.320 -0.006 0.000 0.217 84 A C 2.126 179.588 177.584 -0.203 0.000 1.175 84 A CA 1.784 53.797 52.037 -0.040 0.000 0.627 84 A CB -0.345 18.716 19.000 0.101 0.000 0.815 84 A HN 0.445 nan 8.150 nan 0.000 0.443 85 E N -0.315 119.750 120.200 -0.224 0.000 2.204 85 E HA -0.176 4.171 4.350 -0.006 0.000 0.195 85 E C 1.885 178.365 176.600 -0.200 0.000 0.990 85 E CA 0.877 57.080 56.400 -0.330 0.000 0.821 85 E CB -0.063 29.524 29.700 -0.189 0.000 0.750 85 E HN 0.515 nan 8.360 nan 0.000 0.477 86 Q N -0.172 119.555 119.800 -0.122 0.000 2.364 86 Q HA -0.059 4.277 4.340 -0.006 0.000 0.207 86 Q C 1.756 177.698 176.000 -0.097 0.000 0.970 86 Q CA 0.821 56.572 55.803 -0.087 0.000 0.888 86 Q CB 0.217 28.924 28.738 -0.052 0.000 0.951 86 Q HN 0.405 nan 8.270 nan 0.000 0.469 87 L N -0.001 121.145 121.223 -0.128 0.000 2.640 87 L HA 0.197 4.533 4.340 -0.006 0.000 0.230 87 L C 0.505 177.290 176.870 -0.141 0.000 1.123 87 L CA -0.200 54.568 54.840 -0.120 0.000 0.900 87 L CB 0.128 42.114 42.059 -0.122 0.000 1.146 87 L HN 0.038 nan 8.230 nan 0.000 0.484 88 L N 0.762 121.873 121.223 -0.186 0.000 2.456 88 L HA 0.198 4.534 4.340 -0.006 0.000 0.272 88 L C 1.360 178.161 176.870 -0.115 0.000 1.189 88 L CA 0.676 55.405 54.840 -0.185 0.000 0.846 88 L CB 0.204 42.103 42.059 -0.266 0.000 1.111 88 L HN 0.365 nan 8.230 nan 0.000 0.475 89 G N 1.409 110.152 108.800 -0.096 0.000 2.143 89 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.249 89 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.249 89 G C 0.555 175.424 174.900 -0.052 0.000 0.981 89 G CA 0.467 45.530 45.100 -0.061 0.000 0.665 89 G HN 0.798 nan 8.290 nan 0.000 0.528 90 T N -2.250 112.265 114.554 -0.066 0.000 3.174 90 T HA 0.649 4.995 4.350 -0.006 0.000 0.269 90 T C 0.798 175.475 174.700 -0.039 0.000 1.017 90 T CA 1.042 63.115 62.100 -0.045 0.000 0.899 90 T CB 0.412 69.252 68.868 -0.047 0.000 1.077 90 T HN 1.554 nan 8.240 nan 0.000 0.552 91 S N 0.399 116.061 115.700 -0.064 0.000 2.851 91 S HA 0.589 5.055 4.470 -0.006 0.000 0.317 91 S C 0.751 175.327 174.600 -0.039 0.000 1.144 91 S CA -0.762 57.409 58.200 -0.048 0.000 0.862 91 S CB 0.213 63.331 63.200 -0.137 0.000 1.259 91 S HN 0.229 nan 8.310 nan 0.000 0.564 92 F N 0.728 120.680 119.950 0.003 0.000 2.365 92 F HA 0.351 4.874 4.527 -0.007 0.000 0.300 92 F C 0.456 176.265 175.800 0.014 0.000 1.090 92 F CA -0.176 57.829 58.000 0.007 0.000 1.408 92 F CB -0.827 38.175 39.000 0.003 0.000 1.060 92 F HN 0.265 nan 8.300 nan 0.000 0.534 93 L N 2.398 123.115 121.223 -0.842 0.000 2.490 93 L HA 0.157 4.493 4.340 -0.006 0.000 0.274 93 L C 0.881 177.647 176.870 -0.174 0.000 1.201 93 L CA 0.003 54.506 54.840 -0.562 0.000 0.869 93 L CB 0.412 42.150 42.059 -0.536 0.000 1.123 93 L HN 0.323 nan 8.230 nan 0.000 0.484 94 T N -0.674 113.849 114.554 -0.053 0.000 2.943 94 T HA 0.375 4.722 4.350 -0.006 0.000 0.284 94 T C 1.061 175.798 174.700 0.062 0.000 1.015 94 T CA -0.912 61.216 62.100 0.047 0.000 1.042 94 T CB 1.566 70.515 68.868 0.135 0.000 1.055 94 T HN 0.520 nan 8.240 nan 0.000 0.500 95 R N -0.241 120.336 120.500 0.128 0.000 2.091 95 R HA -0.113 4.224 4.340 -0.006 0.000 0.238 95 R C 2.000 178.329 176.300 0.048 0.000 1.136 95 R CA 1.617 57.805 56.100 0.148 0.000 0.959 95 R CB -0.733 29.750 30.300 0.306 0.000 0.856 95 R HN 0.751 nan 8.270 nan 0.000 0.437 96 Y N 1.788 122.049 120.300 -0.066 0.000 2.097 96 Y HA -0.239 4.308 4.550 -0.006 0.000 0.282 96 Y C 2.187 178.024 175.900 -0.105 0.000 1.152 96 Y CA 1.539 59.462 58.100 -0.294 0.000 1.136 96 Y CB -0.132 38.282 38.460 -0.077 0.000 0.975 96 Y HN -0.122 nan 8.280 nan 0.000 0.498 97 R N 0.253 120.625 120.500 -0.213 0.000 2.090 97 R HA -0.096 4.241 4.340 -0.006 0.000 0.228 97 R C 2.243 178.548 176.300 0.008 0.000 1.110 97 R CA 1.460 57.440 56.100 -0.200 0.000 0.973 97 R CB -0.274 29.894 30.300 -0.221 0.000 0.869 97 R HN 0.387 nan 8.270 nan 0.000 0.440 98 K N 0.641 121.028 120.400 -0.022 0.000 2.057 98 K HA -0.136 4.180 4.320 -0.006 0.000 0.207 98 K C 2.080 178.671 176.600 -0.015 0.000 1.049 98 K CA 0.930 57.222 56.287 0.009 0.000 0.931 98 K CB -0.222 32.285 32.500 0.012 0.000 0.714 98 K HN 0.008 nan 8.250 nan 0.000 0.440 99 L N 1.042 122.219 121.223 -0.077 0.000 2.046 99 L HA -0.144 4.192 4.340 -0.006 0.000 0.208 99 L C 2.073 178.898 176.870 -0.074 0.000 1.077 99 L CA 1.638 56.426 54.840 -0.087 0.000 0.747 99 L CB -0.292 41.661 42.059 -0.176 0.000 0.896 99 L HN 0.146 nan 8.230 nan 0.000 0.432 100 M N -1.436 118.098 119.600 -0.109 0.000 2.117 100 M HA -0.148 4.328 4.480 -0.006 0.000 0.262 100 M C 2.299 178.599 176.300 -0.000 0.000 1.065 100 M CA 1.394 56.684 55.300 -0.016 0.000 1.114 100 M CB -1.307 31.205 32.600 -0.147 0.000 1.361 100 M HN 0.150 nan 8.290 nan 0.000 0.408 101 V N -0.285 119.602 119.914 -0.045 0.000 2.295 101 V HA -0.297 3.820 4.120 -0.006 0.000 0.246 101 V C 2.588 178.655 176.094 -0.046 0.000 1.049 101 V CA 1.644 63.909 62.300 -0.059 0.000 1.024 101 V CB -0.749 31.073 31.823 -0.002 0.000 0.648 101 V HN 0.496 nan 8.190 nan 0.000 0.447 102 C N -0.799 118.478 119.300 -0.039 0.000 2.429 102 C HA -0.098 4.358 4.460 -0.006 0.000 0.277 102 C C 2.758 177.685 174.990 -0.105 0.000 1.262 102 C CA 0.774 59.759 59.018 -0.055 0.000 1.733 102 C CB -0.804 26.919 27.740 -0.028 0.000 2.010 102 C HN 0.434 nan 8.230 nan 0.000 0.483 103 V N 1.358 121.191 119.914 -0.135 0.000 2.343 103 V HA -0.118 3.999 4.120 -0.006 0.000 0.247 103 V C 2.674 178.479 176.094 -0.482 0.000 1.051 103 V CA 2.394 64.537 62.300 -0.260 0.000 1.036 103 V CB -1.463 30.221 31.823 -0.232 0.000 0.654 103 V HN 0.662 nan 8.190 nan 0.000 0.451 104 G N -0.361 108.136 108.800 -0.505 0.000 2.450 104 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.220 104 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.220 104 G C 1.339 176.102 174.900 -0.228 0.000 1.130 104 G CA 0.617 45.423 45.100 -0.490 0.000 0.760 104 G HN 0.510 nan 8.290 nan 0.000 0.557 105 E N 0.544 120.660 120.200 -0.140 0.000 2.511 105 E HA 0.009 4.355 4.350 -0.006 0.000 0.196 105 E C 1.669 178.200 176.600 -0.115 0.000 1.066 105 E CA 0.247 56.596 56.400 -0.085 0.000 0.871 105 E CB 0.139 29.812 29.700 -0.046 0.000 0.863 105 E HN 0.628 nan 8.360 nan 0.000 0.520 106 E N 0.187 120.289 120.200 -0.162 0.000 2.474 106 E HA 0.148 4.494 4.350 -0.006 0.000 0.195 106 E C 0.111 176.621 176.600 -0.151 0.000 1.039 106 E CA -0.058 56.257 56.400 -0.141 0.000 0.881 106 E CB 0.523 30.140 29.700 -0.137 0.000 0.970 106 E HN 0.098 nan 8.360 nan 0.000 0.486 107 L N 2.130 123.244 121.223 -0.181 0.000 2.317 107 L HA 0.237 4.573 4.340 -0.006 0.000 0.281 107 L C 0.065 176.869 176.870 -0.110 0.000 1.024 107 L CA -1.072 53.673 54.840 -0.158 0.000 0.810 107 L CB 1.144 43.071 42.059 -0.220 0.000 1.240 107 L HN -0.004 nan 8.230 nan 0.000 0.427 108 D N 0.361 120.709 120.400 -0.086 0.000 2.466 108 D HA 0.175 4.812 4.640 -0.006 0.000 0.262 108 D C 0.751 177.011 176.300 -0.066 0.000 1.177 108 D CA -0.639 53.317 54.000 -0.073 0.000 1.035 108 D CB 0.873 41.637 40.800 -0.061 0.000 1.105 108 D HN 0.308 nan 8.370 nan 0.000 0.551 109 S N -0.649 115.015 115.700 -0.060 0.000 2.382 109 S HA -0.128 4.339 4.470 -0.006 0.000 0.228 109 S C 1.945 176.513 174.600 -0.054 0.000 1.027 109 S CA 1.110 59.278 58.200 -0.054 0.000 0.991 109 S CB -0.368 62.802 63.200 -0.050 0.000 0.823 109 S HN 0.509 nan 8.310 nan 0.000 0.469 110 S N 1.486 117.154 115.700 -0.054 0.000 2.383 110 S HA -0.091 4.375 4.470 -0.006 0.000 0.227 110 S C 1.840 176.395 174.600 -0.076 0.000 1.026 110 S CA 0.918 59.083 58.200 -0.058 0.000 0.981 110 S CB -0.241 62.931 63.200 -0.046 0.000 0.818 110 S HN 0.561 nan 8.310 nan 0.000 0.472 111 E N 0.652 120.810 120.200 -0.069 0.000 2.072 111 E HA -0.113 4.233 4.350 -0.006 0.000 0.191 111 E C 2.046 178.592 176.600 -0.090 0.000 0.985 111 E CA 0.792 57.147 56.400 -0.076 0.000 0.801 111 E CB -0.208 29.455 29.700 -0.061 0.000 0.750 111 E HN 0.236 nan 8.360 nan 0.000 0.452 112 L N 1.442 122.627 121.223 -0.063 0.000 2.083 112 L HA -0.156 4.180 4.340 -0.006 0.000 0.209 112 L C 2.334 179.161 176.870 -0.073 0.000 1.083 112 L CA 1.697 56.520 54.840 -0.028 0.000 0.752 112 L CB -0.335 41.724 42.059 -0.000 0.000 0.899 112 L HN -0.066 nan 8.230 nan 0.000 0.433 113 R N -0.599 119.844 120.500 -0.094 0.000 2.081 113 R HA -0.153 4.183 4.340 -0.006 0.000 0.235 113 R C 2.160 178.334 176.300 -0.209 0.000 1.131 113 R CA 1.409 57.440 56.100 -0.115 0.000 0.960 113 R CB -0.386 29.859 30.300 -0.091 0.000 0.856 113 R HN 0.474 nan 8.270 nan 0.000 0.436 114 A N 1.188 123.833 122.820 -0.291 0.000 1.908 114 A HA -0.143 4.173 4.320 -0.006 0.000 0.218 114 A C 2.219 179.207 177.584 -0.993 0.000 1.181 114 A CA 1.306 52.979 52.037 -0.607 0.000 0.627 114 A CB -0.567 18.116 19.000 -0.528 0.000 0.818 114 A HN 0.360 nan 8.150 nan 0.000 0.445 115 L N -1.159 119.741 121.223 -0.537 0.000 2.046 115 L HA -0.190 4.146 4.340 -0.006 0.000 0.208 115 L C 2.891 179.669 176.870 -0.153 0.000 1.077 115 L CA 1.429 56.101 54.840 -0.280 0.000 0.747 115 L CB -0.493 41.573 42.059 0.013 0.000 0.896 115 L HN 0.370 nan 8.230 nan 0.000 0.432 116 R N -0.009 120.412 120.500 -0.131 0.000 2.096 116 R HA -0.144 4.192 4.340 -0.006 0.000 0.235 116 R C 2.267 178.530 176.300 -0.062 0.000 1.127 116 R CA 1.184 57.243 56.100 -0.069 0.000 0.968 116 R CB -0.415 29.848 30.300 -0.061 0.000 0.861 116 R HN 0.355 nan 8.270 nan 0.000 0.440 117 L N -0.393 120.748 121.223 -0.136 0.000 2.056 117 L HA -0.151 4.186 4.340 -0.006 0.000 0.207 117 L C 2.178 179.095 176.870 0.077 0.000 1.078 117 L CA 1.024 55.826 54.840 -0.063 0.000 0.749 117 L CB -0.453 41.537 42.059 -0.115 0.000 0.901 117 L HN 0.058 nan 8.230 nan 0.000 0.433 118 F N 0.534 120.495 119.950 0.019 0.000 2.134 118 F HA -0.167 4.358 4.527 -0.003 0.000 0.299 118 F C 2.680 178.491 175.800 0.018 0.000 1.097 118 F CA 0.801 58.813 58.000 0.020 0.000 1.264 118 F CB -1.451 37.565 39.000 0.027 0.000 1.001 118 F HN 0.018 nan 8.300 nan 0.000 0.479 119 A N -0.760 122.174 122.820 0.190 0.000 1.902 119 A HA -0.197 4.120 4.320 -0.006 0.000 0.217 119 A C 2.357 179.986 177.584 0.076 0.000 1.181 119 A CA 1.839 53.941 52.037 0.108 0.000 0.623 119 A CB -1.463 17.572 19.000 0.059 0.000 0.818 119 A HN 0.475 nan 8.150 nan 0.000 0.443 120 C N -0.323 119.015 119.300 0.062 0.000 2.446 120 C HA -0.009 4.447 4.460 -0.006 0.000 0.279 120 C C 2.541 177.564 174.990 0.055 0.000 1.366 120 C CA 0.816 59.861 59.018 0.045 0.000 1.763 120 C CB -1.407 26.350 27.740 0.028 0.000 1.929 120 C HN 0.609 nan 8.230 nan 0.000 0.509 121 N N 1.064 119.814 118.700 0.083 0.000 2.216 121 N HA 0.023 4.759 4.740 -0.006 0.000 0.183 121 N C 1.656 177.202 175.510 0.060 0.000 1.017 121 N CA 0.957 54.053 53.050 0.077 0.000 0.861 121 N CB -0.409 38.144 38.487 0.110 0.000 0.986 121 N HN 0.476 nan 8.380 nan 0.000 0.428 122 L N -0.250 121.014 121.223 0.068 0.000 2.093 122 L HA -0.047 4.289 4.340 -0.006 0.000 0.208 122 L C 0.444 177.336 176.870 0.037 0.000 1.085 122 L CA 0.784 55.653 54.840 0.048 0.000 0.755 122 L CB -0.083 42.008 42.059 0.055 0.000 0.904 122 L HN 0.140 nan 8.230 nan 0.000 0.435 123 N N -1.268 117.455 118.700 0.039 0.000 2.621 123 N HA 0.171 4.907 4.740 -0.006 0.000 0.271 123 N C -2.249 173.277 175.510 0.027 0.000 1.181 123 N CA -1.506 51.562 53.050 0.029 0.000 0.805 123 N CB 1.622 40.125 38.487 0.027 0.000 1.351 123 N HN -0.270 nan 8.380 nan 0.000 0.539 124 P HA -0.061 nan 4.420 nan 0.000 0.218 124 P C 0.970 178.280 177.300 0.017 0.000 1.146 124 P CA 1.100 64.212 63.100 0.021 0.000 0.813 124 P CB 0.422 32.133 31.700 0.019 0.000 0.778 125 S N -0.834 114.875 115.700 0.016 0.000 2.442 125 S HA -0.079 4.387 4.470 -0.006 0.000 0.236 125 S C 1.619 176.226 174.600 0.012 0.000 1.007 125 S CA 0.843 59.051 58.200 0.013 0.000 0.965 125 S CB -0.952 62.255 63.200 0.013 0.000 0.773 125 S HN 0.200 nan 8.310 nan 0.000 0.504 126 L N 1.030 122.261 121.223 0.014 0.000 2.465 126 L HA -0.009 4.328 4.340 -0.006 0.000 0.224 126 L C 2.235 179.109 176.870 0.006 0.000 1.145 126 L CA 0.377 55.223 54.840 0.010 0.000 0.834 126 L CB -0.513 41.553 42.059 0.012 0.000 0.944 126 L HN 0.241 nan 8.230 nan 0.000 0.451 127 S N -0.323 115.382 115.700 0.008 0.000 2.383 127 S HA -0.184 4.282 4.470 -0.006 0.000 0.229 127 S C 2.027 176.628 174.600 0.003 0.000 1.030 127 S CA 1.989 60.192 58.200 0.005 0.000 1.002 127 S CB -0.339 62.865 63.200 0.007 0.000 0.829 127 S HN 0.651 nan 8.310 nan 0.000 0.467 128 T N -0.854 113.703 114.554 0.005 0.000 3.118 128 T HA 0.351 4.698 4.350 -0.006 0.000 0.260 128 T C 1.279 175.981 174.700 0.004 0.000 1.139 128 T CA 0.674 62.776 62.100 0.004 0.000 1.085 128 T CB -0.020 68.851 68.868 0.006 0.000 0.934 128 T HN 0.306 nan 8.240 nan 0.000 0.518 129 A N 0.342 123.163 122.820 0.002 0.000 2.343 129 A HA 0.657 4.973 4.320 -0.006 0.000 0.223 129 A C 0.631 178.211 177.584 -0.006 0.000 1.214 129 A CA -0.292 51.746 52.037 0.001 0.000 0.900 129 A CB 0.180 19.181 19.000 0.002 0.000 0.942 129 A HN 0.509 nan 8.150 nan 0.000 0.507 130 L N -0.469 120.749 121.223 -0.008 0.000 2.279 130 L HA 0.711 5.047 4.340 -0.006 0.000 0.262 130 L C 0.111 176.975 176.870 -0.010 0.000 1.019 130 L CA -0.542 54.289 54.840 -0.013 0.000 0.823 130 L CB 2.298 44.346 42.059 -0.018 0.000 1.358 130 L HN 0.266 nan 8.230 nan 0.000 0.432 131 S N -1.784 113.909 115.700 -0.013 0.000 2.643 131 S HA 0.264 4.731 4.470 -0.006 0.000 0.270 131 S C 0.017 174.608 174.600 -0.014 0.000 1.166 131 S CA -0.830 57.363 58.200 -0.011 0.000 0.815 131 S CB 1.449 64.645 63.200 -0.007 0.000 1.139 131 S HN 0.660 nan 8.310 nan 0.000 0.472 132 E N 0.787 120.978 120.200 -0.014 0.000 2.401 132 E HA -0.064 4.283 4.350 -0.006 0.000 0.199 132 E C 1.188 177.779 176.600 -0.015 0.000 1.023 132 E CA 1.246 57.635 56.400 -0.018 0.000 0.859 132 E CB -0.152 29.537 29.700 -0.017 0.000 0.780 132 E HN 0.685 nan 8.360 nan 0.000 0.523 133 S N -0.602 115.093 115.700 -0.009 0.000 2.540 133 S HA 0.124 4.591 4.470 -0.006 0.000 0.218 133 S C 0.749 175.350 174.600 0.002 0.000 0.977 133 S CA -0.535 57.663 58.200 -0.004 0.000 0.918 133 S CB 0.584 63.784 63.200 -0.000 0.000 0.806 133 S HN -0.139 nan 8.310 nan 0.000 0.496 134 S N 3.039 118.736 115.700 -0.005 0.000 2.525 134 S HA 0.225 4.692 4.470 -0.006 0.000 0.285 134 S C 0.537 175.138 174.600 0.002 0.000 1.283 134 S CA -0.328 57.867 58.200 -0.008 0.000 1.072 134 S CB 0.323 63.510 63.200 -0.022 0.000 0.867 134 S HN 0.466 nan 8.310 nan 0.000 0.492 135 R N 1.118 121.623 120.500 0.008 0.000 2.649 135 R HA 0.194 4.530 4.340 -0.006 0.000 0.270 135 R C 1.087 177.395 176.300 0.013 0.000 1.105 135 R CA -0.546 55.578 56.100 0.041 0.000 1.193 135 R CB 0.181 30.512 30.300 0.053 0.000 1.120 135 R HN 0.631 nan 8.270 nan 0.000 0.561 136 F N 1.795 121.690 119.950 -0.092 0.000 2.095 136 F HA -0.235 4.287 4.527 -0.008 0.000 0.298 136 F C 1.963 177.614 175.800 -0.247 0.000 1.104 136 F CA 2.029 59.943 58.000 -0.142 0.000 1.232 136 F CB -0.318 38.597 39.000 -0.141 0.000 0.987 136 F HN 0.350 nan 8.300 nan 0.000 0.475 137 V N -1.996 117.698 119.914 -0.367 0.000 2.594 137 V HA -0.212 3.904 4.120 -0.006 0.000 0.253 137 V C 1.872 177.695 176.094 -0.452 0.000 1.069 137 V CA 2.066 63.905 62.300 -0.768 0.000 1.082 137 V CB -1.080 30.128 31.823 -1.024 0.000 0.680 137 V HN 0.417 nan 8.190 nan 0.000 0.469 138 E N 0.472 120.524 120.200 -0.248 0.000 2.152 138 E HA -0.059 4.287 4.350 -0.006 0.000 0.192 138 E C 2.000 178.504 176.600 -0.160 0.000 0.983 138 E CA 1.224 57.542 56.400 -0.136 0.000 0.818 138 E CB -0.204 29.453 29.700 -0.071 0.000 0.758 138 E HN 0.580 nan 8.360 nan 0.000 0.467 139 L N 0.535 121.620 121.223 -0.231 0.000 2.056 139 L HA -0.137 4.200 4.340 -0.006 0.000 0.207 139 L C 2.084 178.790 176.870 -0.274 0.000 1.078 139 L CA 1.383 56.087 54.840 -0.226 0.000 0.749 139 L CB -0.352 41.559 42.059 -0.248 0.000 0.901 139 L HN -0.053 nan 8.230 nan 0.000 0.433 140 V N -0.031 119.609 119.914 -0.457 0.000 2.287 140 V HA -0.327 3.789 4.120 -0.006 0.000 0.248 140 V C 2.625 178.675 176.094 -0.072 0.000 1.053 140 V CA 2.229 64.343 62.300 -0.309 0.000 1.027 140 V CB -0.647 30.932 31.823 -0.406 0.000 0.646 140 V HN 0.472 nan 8.190 nan 0.000 0.447 141 L N -0.084 121.112 121.223 -0.046 0.000 2.083 141 L HA -0.147 4.189 4.340 -0.006 0.000 0.209 141 L C 2.734 179.590 176.870 -0.024 0.000 1.083 141 L CA 1.451 56.273 54.840 -0.030 0.000 0.752 141 L CB -0.837 41.178 42.059 -0.074 0.000 0.899 141 L HN 0.371 nan 8.230 nan 0.000 0.433 142 A N 0.336 123.132 122.820 -0.039 0.000 1.902 142 A HA -0.171 4.145 4.320 -0.006 0.000 0.217 142 A C 2.246 179.826 177.584 -0.006 0.000 1.181 142 A CA 1.482 53.507 52.037 -0.020 0.000 0.623 142 A CB -0.673 18.310 19.000 -0.029 0.000 0.818 142 A HN 0.360 nan 8.150 nan 0.000 0.443 143 L N -0.832 120.382 121.223 -0.015 0.000 2.093 143 L HA -0.176 4.160 4.340 -0.006 0.000 0.208 143 L C 2.569 179.455 176.870 0.027 0.000 1.085 143 L CA 1.463 56.308 54.840 0.007 0.000 0.755 143 L CB -0.567 41.494 42.059 0.004 0.000 0.904 143 L HN 0.454 nan 8.230 nan 0.000 0.435 144 E N 0.103 120.327 120.200 0.039 0.000 2.110 144 E HA -0.191 4.155 4.350 -0.006 0.000 0.193 144 E C 1.722 178.349 176.600 0.046 0.000 0.988 144 E CA 0.984 57.417 56.400 0.055 0.000 0.804 144 E CB -0.098 29.649 29.700 0.080 0.000 0.745 144 E HN 0.459 nan 8.360 nan 0.000 0.458 145 N N 0.423 119.147 118.700 0.041 0.000 2.453 145 N HA -0.101 4.635 4.740 -0.006 0.000 0.183 145 N C 1.547 177.076 175.510 0.032 0.000 1.041 145 N CA 0.932 54.008 53.050 0.044 0.000 0.900 145 N CB 0.354 38.867 38.487 0.043 0.000 0.961 145 N HN 0.164 nan 8.380 nan 0.000 0.443 146 V N -4.569 115.361 119.914 0.027 0.000 3.483 146 V HA 0.551 4.667 4.120 -0.006 0.000 0.301 146 V C 1.160 177.267 176.094 0.022 0.000 1.389 146 V CA 0.240 62.554 62.300 0.022 0.000 1.101 146 V CB -0.013 31.822 31.823 0.020 0.000 0.971 146 V HN 0.164 nan 8.190 nan 0.000 0.434 147 G N 0.941 109.756 108.800 0.024 0.000 2.143 147 G HA2 -0.271 3.686 3.960 -0.006 0.000 0.249 147 G HA3 -0.271 3.686 3.960 -0.006 0.000 0.249 147 G C 0.493 175.406 174.900 0.021 0.000 0.981 147 G CA 0.626 45.738 45.100 0.020 0.000 0.665 147 G HN 0.519 nan 8.290 nan 0.000 0.528 148 L N -0.385 120.854 121.223 0.026 0.000 2.240 148 L HA 0.309 4.646 4.340 -0.006 0.000 0.211 148 L C 1.481 178.374 176.870 0.038 0.000 1.106 148 L CA 1.370 56.228 54.840 0.031 0.000 0.793 148 L CB 0.056 42.135 42.059 0.033 0.000 0.927 148 L HN 0.540 nan 8.230 nan 0.000 0.446 149 V N -4.282 115.658 119.914 0.042 0.000 3.078 149 V HA 0.880 4.997 4.120 -0.006 0.000 0.311 149 V C -0.560 175.543 176.094 0.016 0.000 1.138 149 V CA -0.430 61.901 62.300 0.052 0.000 1.007 149 V CB 1.888 33.775 31.823 0.107 0.000 1.045 149 V HN 0.082 nan 8.190 nan 0.000 0.432 150 S N 1.046 116.710 115.700 -0.060 0.000 2.672 150 S HA 0.695 5.162 4.470 -0.006 0.000 0.271 150 S C -2.748 171.542 174.600 -0.517 0.000 1.171 150 S CA -0.775 57.306 58.200 -0.199 0.000 0.817 150 S CB 1.286 64.421 63.200 -0.107 0.000 1.150 150 S HN 0.495 nan 8.310 nan 0.000 0.478 151 P HA 0.068 nan 4.420 nan 0.000 0.221 151 P C 0.962 178.163 177.300 -0.165 0.000 1.145 151 P CA 1.120 63.744 63.100 -0.793 0.000 0.795 151 P CB -0.033 31.435 31.700 -0.387 0.000 0.775 152 S N -2.226 113.409 115.700 -0.109 0.000 2.503 152 S HA 0.095 4.562 4.470 -0.006 0.000 0.217 152 S C 0.873 175.477 174.600 0.007 0.000 0.999 152 S CA 0.125 58.308 58.200 -0.028 0.000 0.914 152 S CB -0.062 63.115 63.200 -0.039 0.000 0.782 152 S HN 0.038 nan 8.310 nan 0.000 0.520 153 S N 1.324 117.029 115.700 0.009 0.000 2.779 153 S HA 0.416 4.882 4.470 -0.006 0.000 0.293 153 S C -0.087 174.563 174.600 0.084 0.000 1.150 153 S CA -0.679 57.547 58.200 0.044 0.000 1.057 153 S CB 1.167 64.377 63.200 0.017 0.000 1.021 153 S HN 0.183 nan 8.310 nan 0.000 0.485 154 V N 2.780 122.784 119.914 0.150 0.000 3.253 154 V HA 0.298 4.414 4.120 -0.006 0.000 0.320 154 V C 1.574 177.756 176.094 0.146 0.000 1.442 154 V CA 0.562 62.972 62.300 0.184 0.000 1.097 154 V CB -0.340 31.653 31.823 0.284 0.000 1.008 154 V HN 0.803 nan 8.190 nan 0.000 0.463 155 S N 0.468 116.233 115.700 0.108 0.000 2.400 155 S HA -0.161 4.306 4.470 -0.006 0.000 0.232 155 S C 1.715 176.361 174.600 0.076 0.000 1.025 155 S CA 1.685 59.936 58.200 0.084 0.000 0.993 155 S CB -0.563 62.672 63.200 0.058 0.000 0.808 155 S HN 0.460 nan 8.310 nan 0.000 0.478 156 V N 1.350 121.308 119.914 0.074 0.000 2.343 156 V HA -0.090 4.027 4.120 -0.006 0.000 0.247 156 V C 2.526 178.675 176.094 0.091 0.000 1.051 156 V CA 1.632 63.972 62.300 0.068 0.000 1.036 156 V CB -0.785 31.075 31.823 0.061 0.000 0.654 156 V HN 0.407 nan 8.190 nan 0.000 0.451 157 L N 0.434 121.727 121.223 0.115 0.000 2.093 157 L HA 0.004 4.340 4.340 -0.006 0.000 0.208 157 L C 2.497 179.456 176.870 0.149 0.000 1.085 157 L CA 2.139 57.069 54.840 0.150 0.000 0.755 157 L CB -1.215 40.949 42.059 0.175 0.000 0.904 157 L HN 0.269 nan 8.230 nan 0.000 0.435 158 A N -0.910 121.986 122.820 0.128 0.000 1.902 158 A HA -0.215 4.101 4.320 -0.006 0.000 0.217 158 A C 1.985 179.616 177.584 0.078 0.000 1.181 158 A CA 1.832 53.932 52.037 0.105 0.000 0.623 158 A CB -0.645 18.413 19.000 0.098 0.000 0.818 158 A HN 0.445 nan 8.150 nan 0.000 0.443 159 D N -0.367 120.071 120.400 0.063 0.000 2.117 159 D HA -0.148 4.489 4.640 -0.006 0.000 0.197 159 D C 2.005 178.316 176.300 0.017 0.000 0.987 159 D CA 1.484 55.501 54.000 0.027 0.000 0.829 159 D CB -0.363 40.445 40.800 0.014 0.000 0.961 159 D HN 0.506 nan 8.370 nan 0.000 0.460 160 M N -0.145 119.500 119.600 0.074 0.000 2.117 160 M HA -0.106 4.371 4.480 -0.006 0.000 0.262 160 M C 2.253 178.671 176.300 0.197 0.000 1.065 160 M CA 1.022 56.411 55.300 0.149 0.000 1.114 160 M CB -0.183 32.581 32.600 0.273 0.000 1.361 160 M HN -0.020 nan 8.290 nan 0.000 0.408 161 L N -0.717 120.601 121.223 0.158 0.000 2.083 161 L HA -0.190 4.146 4.340 -0.006 0.000 0.209 161 L C 2.677 179.598 176.870 0.086 0.000 1.083 161 L CA 1.188 56.105 54.840 0.127 0.000 0.752 161 L CB -0.638 41.474 42.059 0.089 0.000 0.899 161 L HN 0.302 nan 8.230 nan 0.000 0.433 162 R N -0.241 120.291 120.500 0.052 0.000 2.075 162 R HA -0.144 4.192 4.340 -0.006 0.000 0.232 162 R C 2.183 178.483 176.300 0.001 0.000 1.126 162 R CA 1.874 57.987 56.100 0.022 0.000 0.963 162 R CB -0.233 30.072 30.300 0.008 0.000 0.858 162 R HN 0.247 nan 8.270 nan 0.000 0.435 163 T N 1.565 116.091 114.554 -0.047 0.000 2.788 163 T HA -0.151 4.195 4.350 -0.006 0.000 0.268 163 T C 1.525 176.233 174.700 0.013 0.000 1.044 163 T CA 1.074 63.086 62.100 -0.147 0.000 1.139 163 T CB -0.161 68.399 68.868 -0.513 0.000 0.867 163 T HN 0.151 nan 8.240 nan 0.000 0.454 164 L N 1.004 122.339 121.223 0.186 0.000 2.456 164 L HA 0.154 4.491 4.340 -0.006 0.000 0.224 164 L C 1.111 178.051 176.870 0.115 0.000 1.148 164 L CA 1.270 56.261 54.840 0.253 0.000 0.825 164 L CB -0.505 41.700 42.059 0.244 0.000 0.937 164 L HN 0.198 nan 8.230 nan 0.000 0.450 165 R N -1.919 118.622 120.500 0.069 0.000 3.919 165 R HA -0.128 4.208 4.340 -0.006 0.000 0.412 165 R C -0.137 176.181 176.300 0.030 0.000 1.102 165 R CA 0.528 56.651 56.100 0.038 0.000 1.082 165 R CB -1.605 28.715 30.300 0.034 0.000 1.671 165 R HN 0.166 nan 8.270 nan 0.000 0.540 166 R N 1.490 122.011 120.500 0.035 0.000 4.071 166 R HA 0.113 4.449 4.340 -0.006 0.000 0.220 166 R C 0.911 177.221 176.300 0.016 0.000 1.614 166 R CA -0.185 55.925 56.100 0.017 0.000 1.505 166 R CB 0.079 30.382 30.300 0.006 0.000 1.384 166 R HN 0.064 nan 8.270 nan 0.000 0.758 167 L N 1.201 122.433 121.223 0.015 0.000 2.191 167 L HA -0.205 4.131 4.340 -0.006 0.000 0.212 167 L C 2.052 178.930 176.870 0.014 0.000 1.103 167 L CA 1.683 56.532 54.840 0.016 0.000 0.769 167 L CB -0.396 41.670 42.059 0.013 0.000 0.908 167 L HN 0.425 nan 8.230 nan 0.000 0.438 168 D N -0.531 119.873 120.400 0.007 0.000 2.097 168 D HA -0.231 4.405 4.640 -0.006 0.000 0.195 168 D C 2.116 178.419 176.300 0.004 0.000 0.989 168 D CA 1.426 55.428 54.000 0.004 0.000 0.827 168 D CB -0.581 40.215 40.800 -0.006 0.000 0.966 168 D HN 0.342 nan 8.370 nan 0.000 0.456 169 L N 0.184 121.404 121.223 -0.005 0.000 2.109 169 L HA -0.059 4.277 4.340 -0.006 0.000 0.207 169 L C 3.093 179.976 176.870 0.023 0.000 1.086 169 L CA 0.827 55.660 54.840 -0.011 0.000 0.760 169 L CB -0.542 41.488 42.059 -0.048 0.000 0.910 169 L HN 0.246 nan 8.230 nan 0.000 0.437 170 C N 0.240 119.560 119.300 0.033 0.000 2.413 170 C HA -0.246 4.210 4.460 -0.006 0.000 0.276 170 C C 2.973 177.997 174.990 0.057 0.000 1.236 170 C CA 1.680 60.729 59.018 0.052 0.000 1.735 170 C CB -0.648 27.119 27.740 0.044 0.000 2.031 170 C HN 0.610 nan 8.230 nan 0.000 0.474 171 Q N -0.345 119.481 119.800 0.044 0.000 2.124 171 Q HA -0.238 4.099 4.340 -0.006 0.000 0.202 171 Q C 2.334 178.372 176.000 0.064 0.000 0.977 171 Q CA 1.783 57.614 55.803 0.047 0.000 0.850 171 Q CB -0.250 28.509 28.738 0.034 0.000 0.901 171 Q HN 0.768 nan 8.270 nan 0.000 0.429 172 Q N -0.290 119.547 119.800 0.062 0.000 2.135 172 Q HA -0.182 4.154 4.340 -0.006 0.000 0.204 172 Q C 2.004 178.086 176.000 0.137 0.000 0.981 172 Q CA 1.205 57.058 55.803 0.083 0.000 0.856 172 Q CB 0.048 28.818 28.738 0.053 0.000 0.902 172 Q HN 0.326 nan 8.270 nan 0.000 0.425 173 L N -0.721 120.583 121.223 0.134 0.000 2.131 173 L HA -0.118 4.219 4.340 -0.006 0.000 0.206 173 L C 2.151 179.147 176.870 0.210 0.000 1.087 173 L CA 0.969 55.929 54.840 0.200 0.000 0.767 173 L CB -0.392 41.770 42.059 0.171 0.000 0.917 173 L HN 0.021 nan 8.230 nan 0.000 0.441 174 V N -0.666 119.328 119.914 0.133 0.000 2.358 174 V HA -0.261 3.856 4.120 -0.006 0.000 0.246 174 V C 2.380 178.525 176.094 0.085 0.000 1.047 174 V CA 1.601 63.959 62.300 0.097 0.000 1.035 174 V CB -0.415 31.446 31.823 0.064 0.000 0.658 174 V HN 0.464 nan 8.190 nan 0.000 0.452 175 E N -0.823 119.432 120.200 0.092 0.000 2.051 175 E HA -0.269 4.077 4.350 -0.006 0.000 0.192 175 E C 2.121 178.761 176.600 0.067 0.000 0.991 175 E CA 1.784 58.226 56.400 0.069 0.000 0.799 175 E CB -0.309 29.435 29.700 0.072 0.000 0.748 175 E HN 0.746 nan 8.360 nan 0.000 0.449 176 Y N 1.924 122.257 120.300 0.055 0.000 2.128 176 Y HA -0.283 4.264 4.550 -0.005 0.000 0.284 176 Y C 2.219 178.157 175.900 0.063 0.000 1.154 176 Y CA 2.152 60.293 58.100 0.069 0.000 1.149 176 Y CB -0.173 38.346 38.460 0.100 0.000 0.976 176 Y HN -0.006 nan 8.280 nan 0.000 0.505 177 E N -0.678 119.445 120.200 -0.128 0.000 2.077 177 E HA -0.241 4.106 4.350 -0.006 0.000 0.193 177 E C 2.146 178.631 176.600 -0.192 0.000 0.989 177 E CA 1.332 57.619 56.400 -0.188 0.000 0.800 177 E CB -0.043 29.681 29.700 0.039 0.000 0.746 177 E HN 0.512 nan 8.360 nan 0.000 0.452 178 Q N 0.269 120.005 119.800 -0.106 0.000 2.119 178 Q HA -0.181 4.155 4.340 -0.006 0.000 0.201 178 Q C 2.116 178.048 176.000 -0.113 0.000 0.972 178 Q CA 1.387 57.141 55.803 -0.081 0.000 0.847 178 Q CB -0.179 28.538 28.738 -0.036 0.000 0.903 178 Q HN 0.466 nan 8.270 nan 0.000 0.433 179 Q N 0.235 119.946 119.800 -0.148 0.000 2.046 179 Q HA -0.196 4.140 4.340 -0.006 0.000 0.200 179 Q C 1.998 177.886 176.000 -0.186 0.000 0.975 179 Q CA 1.436 57.157 55.803 -0.137 0.000 0.836 179 Q CB -0.055 28.613 28.738 -0.116 0.000 0.896 179 Q HN 0.239 nan 8.270 nan 0.000 0.428 180 E N 0.960 120.952 120.200 -0.347 0.000 2.077 180 E HA -0.208 4.139 4.350 -0.006 0.000 0.193 180 E C 1.811 178.312 176.600 -0.166 0.000 0.989 180 E CA 1.471 57.687 56.400 -0.306 0.000 0.800 180 E CB 0.033 29.410 29.700 -0.538 0.000 0.746 180 E HN 0.300 nan 8.360 nan 0.000 0.452 181 Q N -0.762 118.948 119.800 -0.151 0.000 2.167 181 Q HA -0.048 4.288 4.340 -0.006 0.000 0.202 181 Q C 2.028 177.990 176.000 -0.064 0.000 0.970 181 Q CA 1.253 57.004 55.803 -0.088 0.000 0.855 181 Q CB -0.116 28.579 28.738 -0.072 0.000 0.911 181 Q HN 0.404 nan 8.270 nan 0.000 0.438 182 A N 0.977 123.758 122.820 -0.066 0.000 2.067 182 A HA 0.022 4.338 4.320 -0.006 0.000 0.217 182 A C 1.588 179.149 177.584 -0.038 0.000 1.156 182 A CA 0.819 52.829 52.037 -0.045 0.000 0.683 182 A CB -0.647 18.328 19.000 -0.041 0.000 0.808 182 A HN 0.322 nan 8.150 nan 0.000 0.455 183 R N 0.000 120.473 120.500 -0.046 0.000 2.786 183 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 183 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 183 R CB 0.000 30.281 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