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 3nbi_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVTSIALRAE TWLLAAWHVK VPPXWLEACI NWIQEENNNV NLSQAQXNKQ DATA SEQUENCE VFEQWLLTDL RDLEHPLLPD GILEIPKGEL NGFYALQINS LVDVSQPAYS DATA SEQUENCE QIQKLRGKXX XXXXXXXXAQ VTPKPWEAKP SRXLXLQLTD GIVQIQGXEY DATA SEQUENCE QPIPILHSDL PPGTKILIYG NISFRLGVLL LKPENVKVLG GEVDALLEEY DATA SEQUENCE AQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.507 175.510 -0.005 0.000 1.280 2 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 2 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 3 V N 1.724 121.636 119.914 -0.003 0.000 2.379 3 V HA -0.054 4.070 4.120 0.008 0.000 0.245 3 V C 1.836 177.933 176.094 0.005 0.000 1.044 3 V CA 2.796 65.095 62.300 -0.002 0.000 1.036 3 V CB -0.663 31.159 31.823 -0.002 0.000 0.664 3 V HN 0.480 nan 8.190 nan 0.000 0.453 4 T N -0.556 114.002 114.554 0.007 0.000 2.867 4 T HA -0.142 4.213 4.350 0.008 0.000 0.268 4 T C 2.056 176.764 174.700 0.013 0.000 1.057 4 T CA 1.778 63.886 62.100 0.013 0.000 1.136 4 T CB -0.326 68.550 68.868 0.013 0.000 0.874 4 T HN 0.583 nan 8.240 nan 0.000 0.466 5 S N 0.699 116.404 115.700 0.007 0.000 2.368 5 S HA -0.023 4.451 4.470 0.008 0.000 0.224 5 S C 2.024 176.628 174.600 0.006 0.000 1.029 5 S CA 0.738 58.941 58.200 0.006 0.000 0.988 5 S CB -0.458 62.742 63.200 -0.000 0.000 0.838 5 S HN 0.466 nan 8.310 nan 0.000 0.462 6 I N 1.576 122.148 120.570 0.003 0.000 2.179 6 I HA -0.156 4.019 4.170 0.008 0.000 0.242 6 I C 2.838 178.966 176.117 0.018 0.000 1.088 6 I CA 1.148 62.449 61.300 0.001 0.000 1.357 6 I CB -0.583 37.414 38.000 -0.005 0.000 1.051 6 I HN 0.378 nan 8.210 nan 0.000 0.409 7 A N 0.683 123.518 122.820 0.025 0.000 1.902 7 A HA -0.228 4.097 4.320 0.008 0.000 0.217 7 A C 2.256 179.872 177.584 0.054 0.000 1.181 7 A CA 1.615 53.679 52.037 0.044 0.000 0.623 7 A CB -0.836 18.187 19.000 0.040 0.000 0.818 7 A HN 0.381 nan 8.150 nan 0.000 0.443 8 L N -0.173 121.074 121.223 0.040 0.000 2.083 8 L HA -0.106 4.239 4.340 0.008 0.000 0.209 8 L C 2.449 179.346 176.870 0.045 0.000 1.083 8 L CA 1.867 56.730 54.840 0.039 0.000 0.752 8 L CB -0.507 41.568 42.059 0.026 0.000 0.899 8 L HN 0.354 nan 8.230 nan 0.000 0.433 9 R N -0.824 119.700 120.500 0.040 0.000 2.090 9 R HA -0.010 4.334 4.340 0.008 0.000 0.228 9 R C 2.232 178.588 176.300 0.093 0.000 1.110 9 R CA 1.097 57.224 56.100 0.046 0.000 0.973 9 R CB -0.572 29.736 30.300 0.014 0.000 0.869 9 R HN 0.474 nan 8.270 nan 0.000 0.440 10 A N 1.227 124.102 122.820 0.091 0.000 1.898 10 A HA -0.197 4.127 4.320 0.008 0.000 0.216 10 A C 2.050 179.763 177.584 0.216 0.000 1.181 10 A CA 1.354 53.487 52.037 0.159 0.000 0.620 10 A CB -0.346 18.730 19.000 0.128 0.000 0.819 10 A HN 0.395 nan 8.150 nan 0.000 0.442 11 E N -0.628 119.656 120.200 0.139 0.000 2.072 11 E HA -0.155 4.199 4.350 0.008 0.000 0.191 11 E C 1.890 178.526 176.600 0.059 0.000 0.985 11 E CA 1.635 58.096 56.400 0.102 0.000 0.801 11 E CB -0.164 29.581 29.700 0.075 0.000 0.750 11 E HN 0.514 nan 8.360 nan 0.000 0.452 12 T N 0.038 114.627 114.554 0.059 0.000 2.746 12 T HA -0.178 4.176 4.350 0.008 0.000 0.267 12 T C 1.021 175.715 174.700 -0.009 0.000 1.039 12 T CA 1.330 63.436 62.100 0.010 0.000 1.142 12 T CB -0.438 68.441 68.868 0.018 0.000 0.866 12 T HN 0.443 nan 8.240 nan 0.000 0.444 13 W N 1.519 122.751 121.300 -0.113 0.000 2.381 13 W HA 0.047 4.710 4.660 0.006 0.000 0.301 13 W C 1.722 178.113 176.519 -0.214 0.000 1.205 13 W CA 0.660 57.908 57.345 -0.161 0.000 1.285 13 W CB -0.474 28.927 29.460 -0.099 0.000 1.133 13 W HN 0.149 nan 8.180 nan 0.000 0.521 14 L N -0.011 121.191 121.223 -0.036 0.000 2.046 14 L HA -0.230 4.115 4.340 0.008 0.000 0.208 14 L C 2.448 179.081 176.870 -0.396 0.000 1.077 14 L CA 1.176 55.890 54.840 -0.211 0.000 0.747 14 L CB -1.152 40.902 42.059 -0.010 0.000 0.896 14 L HN 0.111 nan 8.230 nan 0.000 0.432 15 L N -0.107 120.935 121.223 -0.301 0.000 2.027 15 L HA -0.086 4.258 4.340 0.008 0.000 0.206 15 L C 2.603 179.153 176.870 -0.533 0.000 1.074 15 L CA 2.037 56.681 54.840 -0.326 0.000 0.745 15 L CB -0.794 41.150 42.059 -0.191 0.000 0.898 15 L HN 0.127 nan 8.230 nan 0.000 0.433 16 A N -0.545 121.958 122.820 -0.528 0.000 1.877 16 A HA -0.071 4.254 4.320 0.008 0.000 0.216 16 A C 2.383 179.427 177.584 -0.900 0.000 1.186 16 A CA 2.017 53.688 52.037 -0.611 0.000 0.620 16 A CB -1.141 17.596 19.000 -0.438 0.000 0.822 16 A HN 0.566 nan 8.150 nan 0.000 0.443 17 A N -2.146 119.960 122.820 -1.191 0.000 1.903 17 A HA 0.083 4.407 4.320 0.008 0.000 0.213 17 A C 1.635 178.208 177.584 -1.685 0.000 1.185 17 A CA 1.089 52.133 52.037 -1.656 0.000 0.628 17 A CB -0.513 17.010 19.000 -2.462 0.000 0.830 17 A HN 0.754 nan 8.150 nan 0.000 0.446 18 W N -2.256 118.492 121.300 -0.920 0.000 2.714 18 W HA 0.321 4.984 4.660 0.006 0.000 0.353 18 W C 0.289 176.556 176.519 -0.420 0.000 0.999 18 W CA 0.083 57.038 57.345 -0.651 0.000 1.629 18 W CB 0.217 29.224 29.460 -0.756 0.000 1.106 18 W HN 0.473 nan 8.180 nan 0.000 0.545 19 H N -1.163 117.730 119.070 -0.295 0.000 2.958 19 H HA -0.148 4.412 4.556 0.007 0.000 0.274 19 H C 0.116 175.338 175.328 -0.176 0.000 1.184 19 H CA 0.944 56.849 56.048 -0.240 0.000 1.143 19 H CB -1.798 27.863 29.762 -0.168 0.000 1.297 19 H HN -0.008 nan 8.280 nan 0.000 0.356 20 V N 1.432 121.221 119.914 -0.208 0.000 2.583 20 V HA 0.189 4.313 4.120 0.008 0.000 0.287 20 V C 0.801 176.764 176.094 -0.217 0.000 1.051 20 V CA 0.174 62.258 62.300 -0.361 0.000 1.010 20 V CB 1.838 33.200 31.823 -0.768 0.000 0.988 20 V HN 0.146 nan 8.190 nan 0.000 0.478 21 K N 3.642 123.983 120.400 -0.099 0.000 2.345 21 K HA 0.759 5.084 4.320 0.008 0.000 0.255 21 K C -1.116 175.506 176.600 0.037 0.000 0.934 21 K CA -0.584 55.726 56.287 0.038 0.000 0.801 21 K CB 2.273 34.886 32.500 0.187 0.000 1.137 21 K HN 0.591 nan 8.250 nan 0.000 0.424 22 V N -0.107 119.753 119.914 -0.090 0.000 3.007 22 V HA 0.626 4.751 4.120 0.008 0.000 0.311 22 V C -2.881 172.955 176.094 -0.430 0.000 1.120 22 V CA -2.861 59.302 62.300 -0.227 0.000 0.980 22 V CB 1.690 33.517 31.823 0.007 0.000 1.033 22 V HN 0.525 nan 8.190 nan 0.000 0.429 23 P HA 0.392 nan 4.420 nan 0.000 0.280 23 P C -2.517 174.805 177.300 0.036 0.000 1.244 23 P CA -1.137 61.802 63.100 -0.268 0.000 0.784 23 P CB 0.173 31.817 31.700 -0.093 0.000 0.913 27 L N 2.479 123.861 121.223 0.266 0.000 2.017 27 L HA -0.034 4.311 4.340 0.008 0.000 0.208 27 L C 2.030 178.850 176.870 -0.083 0.000 1.073 27 L CA 2.877 57.772 54.840 0.093 0.000 0.745 27 L CB -0.971 41.233 42.059 0.241 0.000 0.894 27 L HN 0.176 nan 8.230 nan 0.000 0.432 28 E N -0.514 119.672 120.200 -0.024 0.000 2.110 28 E HA -0.198 4.157 4.350 0.008 0.000 0.193 28 E C 2.097 178.652 176.600 -0.076 0.000 0.988 28 E CA 1.085 57.466 56.400 -0.031 0.000 0.804 28 E CB -0.281 29.419 29.700 0.001 0.000 0.745 28 E HN 0.652 nan 8.360 nan 0.000 0.458 29 A N 0.895 123.637 122.820 -0.129 0.000 1.969 29 A HA -0.167 4.158 4.320 0.008 0.000 0.218 29 A C 2.365 179.831 177.584 -0.196 0.000 1.169 29 A CA 1.049 53.002 52.037 -0.140 0.000 0.635 29 A CB -0.886 18.019 19.000 -0.159 0.000 0.810 29 A HN 0.441 nan 8.150 nan 0.000 0.445 30 C N -0.447 118.599 119.300 -0.424 0.000 2.440 30 C HA -0.009 4.455 4.460 0.008 0.000 0.278 30 C C 2.531 177.471 174.990 -0.084 0.000 1.295 30 C CA 1.002 59.761 59.018 -0.432 0.000 1.738 30 C CB -1.301 25.880 27.740 -0.933 0.000 1.987 30 C HN 0.595 nan 8.230 nan 0.000 0.492 31 I N 1.103 121.625 120.570 -0.080 0.000 2.252 31 I HA -0.151 4.023 4.170 0.008 0.000 0.245 31 I C 2.357 178.479 176.117 0.009 0.000 1.102 31 I CA 1.329 62.624 61.300 -0.009 0.000 1.385 31 I CB -0.734 37.259 38.000 -0.012 0.000 1.064 31 I HN 0.453 nan 8.210 nan 0.000 0.414 32 N N 0.223 118.928 118.700 0.007 0.000 2.120 32 N HA -0.241 4.504 4.740 0.008 0.000 0.188 32 N C 1.642 177.175 175.510 0.039 0.000 1.024 32 N CA 1.485 54.543 53.050 0.013 0.000 0.852 32 N CB -0.349 38.147 38.487 0.015 0.000 1.003 32 N HN 0.445 nan 8.380 nan 0.000 0.424 33 W N 2.224 123.465 121.300 -0.098 0.000 2.358 33 W HA -0.007 4.658 4.660 0.007 0.000 0.303 33 W C 2.012 178.493 176.519 -0.063 0.000 1.208 33 W CA 0.993 58.289 57.345 -0.083 0.000 1.274 33 W CB -0.372 29.023 29.460 -0.108 0.000 1.138 33 W HN -0.041 nan 8.180 nan 0.000 0.515 34 I N 0.328 120.918 120.570 0.034 0.000 2.315 34 I HA -0.327 3.847 4.170 0.008 0.000 0.248 34 I C 2.424 178.419 176.117 -0.204 0.000 1.117 34 I CA 1.433 62.657 61.300 -0.127 0.000 1.404 34 I CB -0.695 37.339 38.000 0.055 0.000 1.071 34 I HN 0.122 nan 8.210 nan 0.000 0.419 35 Q N 0.572 120.293 119.800 -0.131 0.000 2.079 35 Q HA -0.210 4.134 4.340 0.008 0.000 0.200 35 Q C 2.000 177.900 176.000 -0.166 0.000 0.974 35 Q CA 1.348 57.079 55.803 -0.120 0.000 0.840 35 Q CB -0.092 28.602 28.738 -0.073 0.000 0.898 35 Q HN 0.540 nan 8.270 nan 0.000 0.430 36 E N 0.249 120.322 120.200 -0.211 0.000 2.204 36 E HA -0.150 4.205 4.350 0.008 0.000 0.194 36 E C 1.828 178.240 176.600 -0.313 0.000 0.989 36 E CA 0.555 56.819 56.400 -0.226 0.000 0.824 36 E CB 0.219 29.796 29.700 -0.205 0.000 0.756 36 E HN 0.265 nan 8.360 nan 0.000 0.477 37 E N 0.618 120.527 120.200 -0.486 0.000 2.112 37 E HA -0.046 4.308 4.350 0.008 0.000 0.190 37 E C 1.418 177.844 176.600 -0.290 0.000 0.979 37 E CA 0.579 56.675 56.400 -0.506 0.000 0.814 37 E CB -0.081 29.110 29.700 -0.849 0.000 0.762 37 E HN 0.235 nan 8.360 nan 0.000 0.460 38 N N 1.487 120.045 118.700 -0.236 0.000 2.398 38 N HA -0.032 4.713 4.740 0.008 0.000 0.188 38 N C -0.036 175.406 175.510 -0.114 0.000 1.122 38 N CA 0.087 53.049 53.050 -0.146 0.000 0.866 38 N CB 0.076 38.494 38.487 -0.116 0.000 0.970 38 N HN 0.117 nan 8.380 nan 0.000 0.462 39 N N 0.634 119.258 118.700 -0.126 0.000 2.732 39 N HA -0.229 4.516 4.740 0.008 0.000 0.250 39 N C -0.420 175.045 175.510 -0.075 0.000 1.097 39 N CA 0.736 53.730 53.050 -0.094 0.000 0.812 39 N CB -1.741 36.699 38.487 -0.077 0.000 1.148 39 N HN 0.565 nan 8.380 nan 0.000 0.572 40 N N -0.035 118.617 118.700 -0.079 0.000 2.407 40 N HA 0.349 5.094 4.740 0.008 0.000 0.277 40 N C 0.706 176.180 175.510 -0.060 0.000 0.995 40 N CA -0.469 52.544 53.050 -0.061 0.000 0.903 40 N CB 1.362 39.815 38.487 -0.056 0.000 1.218 40 N HN -0.184 nan 8.380 nan 0.000 0.487 41 V N 2.250 122.135 119.914 -0.048 0.000 3.506 41 V HA 0.092 4.217 4.120 0.008 0.000 0.263 41 V C 0.182 176.254 176.094 -0.037 0.000 1.203 41 V CA 0.559 62.834 62.300 -0.042 0.000 1.133 41 V CB -0.438 31.364 31.823 -0.035 0.000 0.802 41 V HN 0.706 nan 8.190 nan 0.000 0.459 42 N N 1.298 119.977 118.700 -0.036 0.000 2.990 42 N HA 0.366 5.110 4.740 0.008 0.000 0.288 42 N C -0.813 174.675 175.510 -0.036 0.000 1.624 42 N CA -0.175 52.855 53.050 -0.033 0.000 0.961 42 N CB 1.464 39.933 38.487 -0.029 0.000 1.259 42 N HN 0.213 nan 8.380 nan 0.000 0.489 43 L N 0.803 122.003 121.223 -0.039 0.000 2.399 43 L HA 0.292 4.637 4.340 0.008 0.000 0.266 43 L C 1.270 178.114 176.870 -0.045 0.000 1.114 43 L CA -0.158 54.657 54.840 -0.041 0.000 0.804 43 L CB 0.807 42.840 42.059 -0.043 0.000 1.146 43 L HN 0.284 nan 8.230 nan 0.000 0.451 44 S N 0.641 116.312 115.700 -0.049 0.000 2.596 44 S HA 0.057 4.532 4.470 0.008 0.000 0.260 44 S C 0.773 175.327 174.600 -0.077 0.000 1.336 44 S CA -0.241 57.925 58.200 -0.057 0.000 0.993 44 S CB 0.673 63.839 63.200 -0.057 0.000 0.923 44 S HN 0.599 nan 8.310 nan 0.000 0.567 45 Q N 1.339 121.086 119.800 -0.088 0.000 2.079 45 Q HA 0.020 4.364 4.340 0.008 0.000 0.200 45 Q C 2.243 178.125 176.000 -0.197 0.000 0.974 45 Q CA 2.147 57.879 55.803 -0.119 0.000 0.840 45 Q CB -1.155 27.518 28.738 -0.108 0.000 0.898 45 Q HN 0.929 nan 8.270 nan 0.000 0.430 46 A N 0.176 122.878 122.820 -0.197 0.000 1.908 46 A HA -0.192 4.132 4.320 0.008 0.000 0.218 46 A C 1.287 178.732 177.584 -0.233 0.000 1.181 46 A CA 1.193 53.072 52.037 -0.263 0.000 0.627 46 A CB -0.529 18.375 19.000 -0.160 0.000 0.818 46 A HN 0.532 nan 8.150 nan 0.000 0.445 50 K N 1.486 121.777 120.400 -0.182 0.000 2.026 50 K HA 0.011 4.336 4.320 0.008 0.000 0.208 50 K C 1.479 178.215 176.600 0.226 0.000 1.048 50 K CA 1.487 57.842 56.287 0.113 0.000 0.929 50 K CB 0.122 32.662 32.500 0.066 0.000 0.713 50 K HN 0.222 nan 8.250 nan 0.000 0.439 51 Q N -0.063 119.822 119.800 0.141 0.000 2.172 51 Q HA -0.089 4.255 4.340 0.008 0.000 0.200 51 Q C 2.085 178.231 176.000 0.243 0.000 0.964 51 Q CA 1.084 56.989 55.803 0.169 0.000 0.855 51 Q CB 0.214 29.022 28.738 0.116 0.000 0.918 51 Q HN 0.153 nan 8.270 nan 0.000 0.444 52 V N 0.538 120.612 119.914 0.265 0.000 2.358 52 V HA -0.224 3.900 4.120 0.008 0.000 0.246 52 V C 1.898 178.309 176.094 0.528 0.000 1.047 52 V CA 1.543 64.055 62.300 0.352 0.000 1.035 52 V CB -0.546 31.469 31.823 0.320 0.000 0.658 52 V HN 0.327 nan 8.190 nan 0.000 0.452 53 F N 1.424 121.600 119.950 0.377 0.000 2.134 53 F HA -0.160 4.370 4.527 0.006 0.000 0.299 53 F C 2.322 178.324 175.800 0.337 0.000 1.097 53 F CA 1.971 60.200 58.000 0.382 0.000 1.264 53 F CB -0.411 38.840 39.000 0.418 0.000 1.001 53 F HN 0.241 nan 8.300 nan 0.000 0.479 54 E N -0.579 119.706 120.200 0.142 0.000 2.106 54 E HA -0.219 4.136 4.350 0.008 0.000 0.192 54 E C 2.195 178.832 176.600 0.062 0.000 0.984 54 E CA 1.060 57.443 56.400 -0.029 0.000 0.806 54 E CB -0.109 29.624 29.700 0.055 0.000 0.750 54 E HN 0.409 nan 8.360 nan 0.000 0.458 55 Q N -0.447 119.479 119.800 0.211 0.000 2.079 55 Q HA -0.181 4.164 4.340 0.008 0.000 0.200 55 Q C 1.763 177.932 176.000 0.282 0.000 0.974 55 Q CA 1.099 57.036 55.803 0.223 0.000 0.840 55 Q CB -0.509 28.386 28.738 0.261 0.000 0.898 55 Q HN 0.445 nan 8.270 nan 0.000 0.430 56 W N 1.292 122.728 121.300 0.226 0.000 2.358 56 W HA -0.159 4.505 4.660 0.007 0.000 0.303 56 W C 1.768 178.243 176.519 -0.074 0.000 1.208 56 W CA 1.240 58.640 57.345 0.091 0.000 1.274 56 W CB -0.359 29.178 29.460 0.129 0.000 1.138 56 W HN 0.076 nan 8.180 nan 0.000 0.515 57 L N 0.248 121.427 121.223 -0.074 0.000 2.127 57 L HA -0.213 4.132 4.340 0.008 0.000 0.211 57 L C 2.011 178.693 176.870 -0.314 0.000 1.089 57 L CA 1.034 55.688 54.840 -0.309 0.000 0.757 57 L CB -0.659 41.202 42.059 -0.330 0.000 0.899 57 L HN 0.070 nan 8.230 nan 0.000 0.434 58 L N -1.436 119.666 121.223 -0.202 0.000 2.607 58 L HA 0.107 4.451 4.340 0.008 0.000 0.228 58 L C 0.448 177.214 176.870 -0.174 0.000 1.123 58 L CA -0.187 54.559 54.840 -0.157 0.000 0.890 58 L CB -0.190 41.821 42.059 -0.081 0.000 1.103 58 L HN 0.059 nan 8.230 nan 0.000 0.468 59 T N -0.382 114.018 114.554 -0.256 0.000 2.882 59 T HA 0.111 4.465 4.350 0.008 0.000 0.287 59 T C -0.180 174.329 174.700 -0.317 0.000 0.992 59 T CA -0.427 61.531 62.100 -0.237 0.000 1.076 59 T CB 1.779 70.519 68.868 -0.213 0.000 0.961 59 T HN -0.064 nan 8.240 nan 0.000 0.490 60 D N 2.485 122.763 120.400 -0.203 0.000 2.325 60 D HA 0.095 4.740 4.640 0.008 0.000 0.251 60 D C 1.320 177.497 176.300 -0.205 0.000 1.196 60 D CA -0.275 53.617 54.000 -0.179 0.000 0.866 60 D CB 0.647 41.388 40.800 -0.099 0.000 1.101 60 D HN 0.444 nan 8.370 nan 0.000 0.476 61 L N 3.536 124.617 121.223 -0.237 0.000 2.263 61 L HA -0.204 4.141 4.340 0.008 0.000 0.216 61 L C 2.193 178.999 176.870 -0.107 0.000 1.111 61 L CA 0.867 55.590 54.840 -0.196 0.000 0.773 61 L CB -0.206 41.768 42.059 -0.142 0.000 0.906 61 L HN 0.310 nan 8.230 nan 0.000 0.439 62 R N 0.121 120.573 120.500 -0.080 0.000 2.152 62 R HA -0.138 4.206 4.340 0.008 0.000 0.232 62 R C 1.761 178.043 176.300 -0.030 0.000 1.117 62 R CA 1.129 57.204 56.100 -0.042 0.000 0.981 62 R CB -0.311 29.971 30.300 -0.031 0.000 0.870 62 R HN 0.321 nan 8.270 nan 0.000 0.451 63 D N -0.271 120.101 120.400 -0.047 0.000 2.178 63 D HA -0.112 4.533 4.640 0.008 0.000 0.201 63 D C 1.364 177.666 176.300 0.003 0.000 0.980 63 D CA 0.941 54.936 54.000 -0.007 0.000 0.842 63 D CB 0.007 40.814 40.800 0.012 0.000 0.948 63 D HN 0.097 nan 8.370 nan 0.000 0.472 64 L N 0.516 121.693 121.223 -0.076 0.000 2.217 64 L HA 0.002 4.346 4.340 0.008 0.000 0.211 64 L C 0.535 177.437 176.870 0.054 0.000 1.107 64 L CA 0.556 55.355 54.840 -0.068 0.000 0.783 64 L CB -0.639 41.309 42.059 -0.185 0.000 0.919 64 L HN 0.014 nan 8.230 nan 0.000 0.442 65 E N -0.650 119.581 120.200 0.052 0.000 2.269 65 E HA -0.305 4.049 4.350 0.008 0.000 0.223 65 E C -0.227 176.457 176.600 0.139 0.000 1.244 65 E CA 0.425 56.869 56.400 0.073 0.000 0.713 65 E CB -1.532 28.209 29.700 0.069 0.000 1.178 65 E HN 0.453 nan 8.360 nan 0.000 0.370 66 H N -0.211 118.865 119.070 0.011 0.000 2.887 66 H HA 0.262 4.822 4.556 0.008 0.000 0.300 66 H C -2.437 172.913 175.328 0.036 0.000 1.038 66 H CA -2.286 53.780 56.048 0.029 0.000 1.352 66 H CB 0.910 30.690 29.762 0.031 0.000 1.473 66 H HN -0.087 nan 8.280 nan 0.000 0.503 67 P HA -0.009 nan 4.420 nan 0.000 0.268 67 P C 0.103 177.297 177.300 -0.177 0.000 1.204 67 P CA 0.135 63.148 63.100 -0.146 0.000 0.768 67 P CB 1.820 33.452 31.700 -0.112 0.000 0.842 68 L N 1.920 123.120 121.223 -0.037 0.000 2.586 68 L HA 0.202 4.546 4.340 0.008 0.000 0.204 68 L C 1.221 178.164 176.870 0.122 0.000 1.053 68 L CA -0.014 54.877 54.840 0.085 0.000 0.856 68 L CB -0.283 41.892 42.059 0.194 0.000 1.192 68 L HN 0.226 nan 8.230 nan 0.000 0.484 69 L N 1.905 123.104 121.223 -0.041 0.000 2.461 69 L HA 0.150 4.495 4.340 0.008 0.000 0.272 69 L C -1.918 174.875 176.870 -0.128 0.000 1.197 69 L CA -1.758 52.947 54.840 -0.225 0.000 0.836 69 L CB -0.204 41.681 42.059 -0.290 0.000 1.105 69 L HN -0.075 nan 8.230 nan 0.000 0.477 70 P HA -0.011 nan 4.420 nan 0.000 0.268 70 P C -0.869 176.376 177.300 -0.091 0.000 1.205 70 P CA -0.360 62.701 63.100 -0.065 0.000 0.771 70 P CB 0.360 32.033 31.700 -0.047 0.000 0.858 71 D N 1.747 122.115 120.400 -0.054 0.000 2.382 71 D HA 0.259 4.904 4.640 0.008 0.000 0.259 71 D C 1.310 177.578 176.300 -0.054 0.000 1.224 71 D CA 1.291 55.259 54.000 -0.053 0.000 0.894 71 D CB -0.424 40.358 40.800 -0.031 0.000 1.127 71 D HN 0.677 nan 8.370 nan 0.000 0.487 72 G N 3.693 112.450 108.800 -0.072 0.000 2.168 72 G HA2 -0.250 3.715 3.960 0.008 0.000 0.197 72 G HA3 -0.250 3.715 3.960 0.008 0.000 0.197 72 G C 1.069 175.909 174.900 -0.099 0.000 0.997 72 G CA 0.136 45.201 45.100 -0.059 0.000 0.658 72 G HN 0.581 nan 8.290 nan 0.000 0.513 73 I N 0.321 120.773 120.570 -0.197 0.000 2.439 73 I HA 0.105 4.280 4.170 0.008 0.000 0.251 73 I C 2.322 178.231 176.117 -0.346 0.000 1.139 73 I CA 1.090 62.148 61.300 -0.404 0.000 1.438 73 I CB 0.016 37.700 38.000 -0.527 0.000 1.085 73 I HN 0.305 nan 8.210 nan 0.000 0.427 74 L N 0.105 121.211 121.223 -0.196 0.000 2.418 74 L HA -0.033 4.311 4.340 0.008 0.000 0.218 74 L C 1.973 178.816 176.870 -0.046 0.000 1.125 74 L CA 0.640 55.408 54.840 -0.119 0.000 0.835 74 L CB -0.301 41.701 42.059 -0.095 0.000 0.953 74 L HN 0.242 nan 8.230 nan 0.000 0.454 75 E N 0.183 120.364 120.200 -0.031 0.000 2.340 75 E HA 0.113 4.468 4.350 0.008 0.000 0.194 75 E C 0.495 177.124 176.600 0.047 0.000 0.996 75 E CA 0.086 56.489 56.400 0.005 0.000 0.869 75 E CB 0.459 30.157 29.700 -0.003 0.000 0.835 75 E HN 0.398 nan 8.360 nan 0.000 0.493 76 I N 2.919 123.550 120.570 0.101 0.000 2.379 76 I HA 0.041 4.215 4.170 0.008 0.000 0.290 76 I C -1.720 174.532 176.117 0.225 0.000 1.063 76 I CA -1.750 59.657 61.300 0.179 0.000 1.351 76 I CB 0.962 39.145 38.000 0.306 0.000 1.410 76 I HN -0.174 nan 8.210 nan 0.000 0.505 77 P HA -0.137 nan 4.420 nan 0.000 0.215 77 P C -0.052 177.258 177.300 0.018 0.000 1.153 77 P CA 1.329 64.465 63.100 0.059 0.000 0.853 77 P CB 0.212 31.920 31.700 0.014 0.000 0.788 78 K N -1.149 119.196 120.400 -0.091 0.000 2.543 78 K HA 0.566 4.890 4.320 0.008 0.000 0.255 78 K C -0.780 175.476 176.600 -0.573 0.000 0.934 78 K CA -0.562 55.534 56.287 -0.318 0.000 0.810 78 K CB 1.606 33.980 32.500 -0.209 0.000 1.315 78 K HN 0.108 nan 8.250 nan 0.000 0.433 79 G N 2.058 110.140 108.800 -1.198 0.000 2.435 79 G HA2 0.307 4.271 3.960 0.008 0.000 0.296 79 G HA3 0.307 4.271 3.960 0.008 0.000 0.296 79 G C -1.693 172.584 174.900 -1.038 0.000 1.240 79 G CA -0.623 43.846 45.100 -1.053 0.000 0.872 79 G HN 0.486 nan 8.290 nan 0.000 0.480 80 E N -0.923 119.036 120.200 -0.402 0.000 2.292 80 E HA 0.525 4.880 4.350 0.008 0.000 0.272 80 E C -1.619 175.133 176.600 0.254 0.000 0.881 80 E CA -0.708 55.660 56.400 -0.052 0.000 0.754 80 E CB 2.992 32.652 29.700 -0.066 0.000 1.201 80 E HN 0.398 nan 8.360 nan 0.000 0.425 81 L N 3.083 124.468 121.223 0.269 0.000 2.322 81 L HA 0.507 4.852 4.340 0.008 0.000 0.281 81 L C -1.256 175.683 176.870 0.115 0.000 1.014 81 L CA -0.254 54.694 54.840 0.179 0.000 0.815 81 L CB 1.095 43.197 42.059 0.071 0.000 1.247 81 L HN 0.417 nan 8.230 nan 0.000 0.421 82 N N 3.520 122.299 118.700 0.131 0.000 2.269 82 N HA 0.860 5.605 4.740 0.008 0.000 0.304 82 N C -0.380 175.216 175.510 0.145 0.000 1.072 82 N CA 0.124 53.226 53.050 0.088 0.000 0.802 82 N CB 2.181 40.700 38.487 0.053 0.000 1.348 82 N HN 0.974 nan 8.380 nan 0.000 0.484 83 G N 0.226 109.009 108.800 -0.029 0.000 2.343 83 G HA2 0.046 4.010 3.960 0.008 0.000 0.465 83 G HA3 0.046 4.010 3.960 0.008 0.000 0.465 83 G C -1.962 172.602 174.900 -0.559 0.000 1.282 83 G CA -0.978 43.998 45.100 -0.206 0.000 0.996 83 G HN 0.296 nan 8.290 nan 0.000 0.521 84 F N 0.515 120.086 119.950 -0.631 0.000 2.426 84 F HA 0.690 5.222 4.527 0.007 0.000 0.348 84 F C -0.457 174.884 175.800 -0.765 0.000 1.124 84 F CA -0.442 57.240 58.000 -0.530 0.000 1.008 84 F CB 1.963 40.637 39.000 -0.543 0.000 1.139 84 F HN 0.390 nan 8.300 nan 0.000 0.452 85 Y N 1.906 122.308 120.300 0.170 0.000 2.327 85 Y HA 0.567 5.122 4.550 0.007 0.000 0.325 85 Y C -0.056 175.957 175.900 0.188 0.000 0.999 85 Y CA -1.430 56.760 58.100 0.150 0.000 1.195 85 Y CB 1.689 40.199 38.460 0.083 0.000 1.132 85 Y HN 0.644 nan 8.280 nan 0.000 0.455 86 A N 5.869 128.881 122.820 0.320 0.000 2.666 86 A HA 0.609 4.934 4.320 0.008 0.000 0.312 86 A C -0.361 177.489 177.584 0.443 0.000 1.471 86 A CA -0.211 52.049 52.037 0.372 0.000 1.134 86 A CB -0.559 18.602 19.000 0.269 0.000 1.129 86 A HN 0.825 nan 8.150 nan 0.000 0.539 87 L N 0.584 122.001 121.223 0.322 0.000 2.578 87 L HA 0.591 4.936 4.340 0.008 0.000 0.259 87 L C 0.478 177.409 176.870 0.102 0.000 1.082 87 L CA -0.801 54.160 54.840 0.202 0.000 0.843 87 L CB 0.842 42.977 42.059 0.126 0.000 1.535 87 L HN 0.736 nan 8.230 nan 0.000 0.510 88 Q N 0.539 120.344 119.800 0.008 0.000 2.356 88 Q HA 0.501 4.846 4.340 0.008 0.000 0.270 88 Q C -1.513 174.446 176.000 -0.069 0.000 1.058 88 Q CA -0.554 55.206 55.803 -0.073 0.000 0.802 88 Q CB 2.107 30.765 28.738 -0.133 0.000 1.303 88 Q HN 0.501 nan 8.270 nan 0.000 0.444 89 I N 4.418 124.933 120.570 -0.092 0.000 2.291 89 I HA 0.145 4.320 4.170 0.008 0.000 0.290 89 I C 0.542 176.568 176.117 -0.152 0.000 1.050 89 I CA -0.573 60.662 61.300 -0.108 0.000 1.245 89 I CB 0.882 38.813 38.000 -0.115 0.000 1.405 89 I HN 0.692 nan 8.210 nan 0.000 0.478 90 N N 3.437 122.051 118.700 -0.143 0.000 2.216 90 N HA -0.058 4.687 4.740 0.008 0.000 0.183 90 N C 0.352 175.586 175.510 -0.461 0.000 1.017 90 N CA 0.692 53.635 53.050 -0.177 0.000 0.861 90 N CB 0.199 38.662 38.487 -0.039 0.000 0.986 90 N HN 0.757 nan 8.380 nan 0.000 0.428 91 S N -1.029 114.453 115.700 -0.364 0.000 2.611 91 S HA 0.599 5.073 4.470 0.008 0.000 0.270 91 S C -1.780 172.693 174.600 -0.212 0.000 1.131 91 S CA -1.074 56.861 58.200 -0.440 0.000 0.826 91 S CB 1.132 63.984 63.200 -0.580 0.000 1.095 91 S HN 0.031 nan 8.310 nan 0.000 0.461 92 L N -1.221 119.901 121.223 -0.168 0.000 2.540 92 L HA 1.049 5.394 4.340 0.008 0.000 0.256 92 L C -0.906 175.930 176.870 -0.057 0.000 1.001 92 L CA -1.045 53.739 54.840 -0.093 0.000 0.843 92 L CB 1.019 43.022 42.059 -0.092 0.000 1.436 92 L HN 1.236 nan 8.230 nan 0.000 0.410 93 V N 0.078 119.976 119.914 -0.026 0.000 3.167 93 V HA 0.524 4.648 4.120 0.008 0.000 0.293 93 V C -1.776 174.322 176.094 0.007 0.000 1.379 93 V CA -0.309 61.989 62.300 -0.003 0.000 1.019 93 V CB 2.343 34.171 31.823 0.008 0.000 1.115 93 V HN 1.115 nan 8.190 nan 0.000 0.442 94 D N 2.741 123.151 120.400 0.017 0.000 2.317 94 D HA 0.339 4.984 4.640 0.008 0.000 0.252 94 D C 0.827 177.143 176.300 0.027 0.000 1.174 94 D CA 0.556 54.569 54.000 0.022 0.000 0.866 94 D CB 1.810 42.625 40.800 0.025 0.000 1.127 94 D HN 0.573 nan 8.370 nan 0.000 0.467 95 V N 1.424 121.355 119.914 0.027 0.000 3.590 95 V HA 0.071 4.196 4.120 0.008 0.000 0.265 95 V C 1.891 178.011 176.094 0.043 0.000 1.239 95 V CA 0.722 63.042 62.300 0.033 0.000 1.117 95 V CB -0.055 31.785 31.823 0.029 0.000 0.818 95 V HN 0.474 nan 8.190 nan 0.000 0.451 96 S N 1.340 117.064 115.700 0.040 0.000 2.335 96 S HA -0.262 4.212 4.470 0.008 0.000 0.217 96 S C 2.110 176.760 174.600 0.084 0.000 1.032 96 S CA 2.181 60.409 58.200 0.048 0.000 0.985 96 S CB -0.265 62.944 63.200 0.016 0.000 0.896 96 S HN 0.786 nan 8.310 nan 0.000 0.445 97 Q N 1.972 121.814 119.800 0.071 0.000 2.077 97 Q HA -0.006 4.338 4.340 0.008 0.000 0.206 97 Q C -0.826 175.251 176.000 0.128 0.000 0.989 97 Q CA 2.494 58.362 55.803 0.108 0.000 0.853 97 Q CB -1.788 26.992 28.738 0.070 0.000 0.907 97 Q HN 0.403 nan 8.270 nan 0.000 0.418 98 P HA -0.056 nan 4.420 nan 0.000 0.216 98 P C 0.917 178.256 177.300 0.065 0.000 1.153 98 P CA 2.222 65.360 63.100 0.064 0.000 0.848 98 P CB -0.413 31.315 31.700 0.046 0.000 0.787 99 A N -1.296 121.571 122.820 0.078 0.000 1.873 99 A HA -0.232 4.093 4.320 0.008 0.000 0.215 99 A C 2.291 179.929 177.584 0.090 0.000 1.186 99 A CA 1.434 53.513 52.037 0.071 0.000 0.616 99 A CB -1.964 17.079 19.000 0.073 0.000 0.823 99 A HN 0.130 nan 8.150 nan 0.000 0.442 100 Y N 1.063 121.369 120.300 0.011 0.000 2.114 100 Y HA -0.234 4.321 4.550 0.008 0.000 0.282 100 Y C 2.926 178.833 175.900 0.012 0.000 1.165 100 Y CA 1.678 59.785 58.100 0.011 0.000 1.148 100 Y CB -0.676 37.792 38.460 0.014 0.000 0.972 100 Y HN 0.337 nan 8.280 nan 0.000 0.504 101 S N -0.450 115.249 115.700 -0.001 0.000 2.359 101 S HA -0.352 4.122 4.470 0.008 0.000 0.223 101 S C 2.171 176.701 174.600 -0.117 0.000 1.039 101 S CA 1.958 60.111 58.200 -0.079 0.000 1.042 101 S CB -0.636 62.575 63.200 0.017 0.000 0.915 101 S HN 0.745 nan 8.310 nan 0.000 0.439 102 Q N -0.026 119.738 119.800 -0.061 0.000 2.096 102 Q HA -0.107 4.238 4.340 0.008 0.000 0.204 102 Q C 2.182 178.131 176.000 -0.085 0.000 0.982 102 Q CA 2.019 57.790 55.803 -0.053 0.000 0.850 102 Q CB -0.273 28.452 28.738 -0.021 0.000 0.901 102 Q HN 0.711 nan 8.270 nan 0.000 0.422 103 I N 0.539 121.042 120.570 -0.113 0.000 2.226 103 I HA -0.311 3.863 4.170 0.008 0.000 0.245 103 I C 2.488 178.497 176.117 -0.180 0.000 1.100 103 I CA 0.851 62.077 61.300 -0.125 0.000 1.374 103 I CB -0.326 37.609 38.000 -0.109 0.000 1.057 103 I HN 0.288 nan 8.210 nan 0.000 0.413 104 Q N 1.141 120.758 119.800 -0.304 0.000 2.061 104 Q HA -0.227 4.117 4.340 0.008 0.000 0.204 104 Q C 2.202 178.116 176.000 -0.144 0.000 0.984 104 Q CA 1.681 57.316 55.803 -0.280 0.000 0.846 104 Q CB -0.366 28.153 28.738 -0.365 0.000 0.902 104 Q HN 0.529 nan 8.270 nan 0.000 0.421 105 K N 0.299 120.631 120.400 -0.115 0.000 2.057 105 K HA -0.072 4.252 4.320 0.008 0.000 0.207 105 K C 2.237 178.804 176.600 -0.055 0.000 1.049 105 K CA 0.919 57.165 56.287 -0.068 0.000 0.931 105 K CB -0.174 32.295 32.500 -0.052 0.000 0.714 105 K HN 0.161 nan 8.250 nan 0.000 0.440 106 L N 0.425 121.613 121.223 -0.059 0.000 2.291 106 L HA -0.092 4.253 4.340 0.008 0.000 0.214 106 L C 2.501 179.346 176.870 -0.041 0.000 1.120 106 L CA 0.490 55.304 54.840 -0.043 0.000 0.799 106 L CB -0.300 41.736 42.059 -0.038 0.000 0.925 106 L HN 0.097 nan 8.230 nan 0.000 0.446 107 R N 0.934 121.400 120.500 -0.057 0.000 2.070 107 R HA -0.096 4.249 4.340 0.008 0.000 0.232 107 R C 2.181 178.462 176.300 -0.032 0.000 1.138 107 R CA 1.889 57.962 56.100 -0.046 0.000 0.936 107 R CB -1.110 29.151 30.300 -0.066 0.000 0.839 107 R HN 0.233 nan 8.270 nan 0.000 0.429 108 G N 1.025 109.804 108.800 -0.034 0.000 2.484 108 G HA2 -0.178 3.787 3.960 0.008 0.000 0.215 108 G HA3 -0.178 3.787 3.960 0.008 0.000 0.215 108 G C 0.178 175.068 174.900 -0.018 0.000 1.219 108 G CA 0.603 45.690 45.100 -0.022 0.000 0.791 108 G HN 0.355 nan 8.290 nan 0.000 0.550 121 Q N 0.224 120.027 119.800 0.005 0.000 2.268 121 Q HA 0.631 4.975 4.340 0.008 0.000 0.266 121 Q C -2.272 173.732 176.000 0.007 0.000 1.006 121 Q CA -0.543 55.264 55.803 0.005 0.000 0.824 121 Q CB 2.215 30.956 28.738 0.005 0.000 1.306 121 Q HN 0.910 nan 8.270 nan 0.000 0.424 122 V N 3.006 122.925 119.914 0.008 0.000 2.540 122 V HA 0.633 4.758 4.120 0.008 0.000 0.302 122 V C -0.402 175.699 176.094 0.011 0.000 1.035 122 V CA -0.407 61.899 62.300 0.010 0.000 0.873 122 V CB 2.024 33.853 31.823 0.010 0.000 0.992 122 V HN 0.907 nan 8.190 nan 0.000 0.428 123 T N 2.516 117.078 114.554 0.013 0.000 2.809 123 T HA 0.635 4.990 4.350 0.008 0.000 0.284 123 T C -2.611 172.101 174.700 0.021 0.000 0.992 123 T CA -1.961 60.149 62.100 0.015 0.000 0.957 123 T CB 1.328 70.205 68.868 0.014 0.000 0.942 123 T HN 0.406 nan 8.240 nan 0.000 0.439 124 P HA 0.212 nan 4.420 nan 0.000 0.263 124 P C -0.118 177.204 177.300 0.038 0.000 1.195 124 P CA -0.329 62.790 63.100 0.031 0.000 0.762 124 P CB 0.383 32.099 31.700 0.028 0.000 0.799 125 K N 3.429 123.858 120.400 0.049 0.000 3.122 125 K HA 0.200 4.525 4.320 0.008 0.000 0.193 125 K C -2.105 174.552 176.600 0.095 0.000 1.141 125 K CA -1.263 55.060 56.287 0.060 0.000 0.975 125 K CB 0.402 32.931 32.500 0.048 0.000 1.173 125 K HN 0.408 nan 8.250 nan 0.000 0.546 126 P HA -0.142 nan 4.420 nan 0.000 0.243 126 P C 0.195 177.609 177.300 0.190 0.000 1.134 126 P CA -0.231 62.941 63.100 0.121 0.000 1.109 126 P CB -0.218 31.519 31.700 0.061 0.000 1.140 127 W N 5.262 126.568 121.300 0.009 0.000 2.626 127 W HA -0.114 4.551 4.660 0.007 0.000 0.331 127 W C -0.388 176.138 176.519 0.012 0.000 1.076 127 W CA 0.150 57.501 57.345 0.009 0.000 1.239 127 W CB -0.106 29.356 29.460 0.003 0.000 1.129 127 W HN 0.428 nan 8.180 nan 0.000 0.557 128 E N 5.669 126.164 120.200 0.492 0.000 2.621 128 E HA 0.482 4.837 4.350 0.008 0.000 0.263 128 E C -0.175 176.594 176.600 0.282 0.000 1.033 128 E CA -0.651 55.875 56.400 0.210 0.000 0.778 128 E CB 0.250 30.047 29.700 0.163 0.000 1.426 128 E HN 0.532 nan 8.360 nan 0.000 0.394 129 A N 2.594 125.582 122.820 0.280 0.000 2.406 129 A HA 0.211 4.536 4.320 0.008 0.000 0.243 129 A C 0.505 178.099 177.584 0.017 0.000 1.082 129 A CA -0.346 51.843 52.037 0.252 0.000 0.786 129 A CB 0.385 19.580 19.000 0.326 0.000 1.029 129 A HN 0.452 nan 8.150 nan 0.000 0.495 130 K N 1.501 121.861 120.400 -0.067 0.000 2.472 130 K HA 0.241 4.566 4.320 0.008 0.000 0.280 130 K C -2.477 173.965 176.600 -0.264 0.000 1.028 130 K CA -0.607 55.504 56.287 -0.293 0.000 1.045 130 K CB -0.197 32.178 32.500 -0.208 0.000 0.902 130 K HN 0.385 nan 8.250 nan 0.000 0.478 131 P HA -0.017 nan 4.420 nan 0.000 0.265 131 P C -0.897 176.312 177.300 -0.153 0.000 1.193 131 P CA -0.084 62.894 63.100 -0.203 0.000 0.765 131 P CB 0.731 32.325 31.700 -0.176 0.000 0.823 132 S N 3.086 118.730 115.700 -0.095 0.000 2.576 132 S HA 0.107 4.582 4.470 0.008 0.000 0.272 132 S C 0.618 175.188 174.600 -0.050 0.000 1.352 132 S CA -0.702 57.458 58.200 -0.067 0.000 1.021 132 S CB 0.617 63.784 63.200 -0.055 0.000 0.887 132 S HN 0.459 nan 8.310 nan 0.000 0.542 138 Q N 3.596 123.364 119.800 -0.054 0.000 2.421 138 Q HA 0.630 4.975 4.340 0.008 0.000 0.242 138 Q C -0.808 175.161 176.000 -0.053 0.000 1.024 138 Q CA -0.095 55.682 55.803 -0.043 0.000 0.891 138 Q CB 1.466 30.185 28.738 -0.032 0.000 1.222 138 Q HN 0.532 nan 8.270 nan 0.000 0.483 139 L N 0.933 122.128 121.223 -0.047 0.000 2.352 139 L HA 0.732 5.076 4.340 0.008 0.000 0.269 139 L C 0.481 177.323 176.870 -0.046 0.000 1.034 139 L CA -0.589 54.223 54.840 -0.047 0.000 0.806 139 L CB 1.888 43.920 42.059 -0.044 0.000 1.244 139 L HN 0.398 nan 8.230 nan 0.000 0.447 140 T N -1.354 113.176 114.554 -0.040 0.000 2.886 140 T HA 0.216 4.571 4.350 0.008 0.000 0.330 140 T C -1.016 173.672 174.700 -0.021 0.000 1.488 140 T CA -0.597 61.480 62.100 -0.038 0.000 1.054 140 T CB 1.363 70.210 68.868 -0.035 0.000 1.348 140 T HN 0.775 nan 8.240 nan 0.000 0.489 141 D N 0.862 121.253 120.400 -0.015 0.000 2.395 141 D HA 0.331 4.976 4.640 0.008 0.000 0.213 141 D C 1.463 177.770 176.300 0.012 0.000 1.110 141 D CA 0.725 54.738 54.000 0.023 0.000 0.835 141 D CB 0.034 40.849 40.800 0.024 0.000 0.965 141 D HN 1.150 nan 8.370 nan 0.000 0.505 142 G N 0.260 109.051 108.800 -0.015 0.000 2.234 142 G HA2 -0.258 3.707 3.960 0.008 0.000 0.235 142 G HA3 -0.258 3.707 3.960 0.008 0.000 0.235 142 G C 0.759 175.650 174.900 -0.014 0.000 0.997 142 G CA 0.344 45.432 45.100 -0.020 0.000 0.623 142 G HN 0.301 nan 8.290 nan 0.000 0.514 143 I N 0.397 120.957 120.570 -0.016 0.000 3.366 143 I HA 0.286 4.461 4.170 0.008 0.000 0.267 143 I C 1.473 177.572 176.117 -0.031 0.000 1.149 143 I CA 1.422 62.710 61.300 -0.020 0.000 1.436 143 I CB -0.101 37.885 38.000 -0.024 0.000 1.379 143 I HN 0.424 nan 8.210 nan 0.000 0.460 144 V N -0.062 119.826 119.914 -0.044 0.000 2.769 144 V HA 0.572 4.697 4.120 0.008 0.000 0.312 144 V C -0.696 175.364 176.094 -0.056 0.000 1.058 144 V CA -0.627 61.640 62.300 -0.055 0.000 0.952 144 V CB 1.920 33.697 31.823 -0.078 0.000 1.019 144 V HN 0.270 nan 8.190 nan 0.000 0.445 145 Q N 2.968 122.736 119.800 -0.054 0.000 2.312 145 Q HA 0.755 5.100 4.340 0.008 0.000 0.263 145 Q C -0.951 175.011 176.000 -0.065 0.000 0.995 145 Q CA -0.498 55.276 55.803 -0.050 0.000 0.853 145 Q CB 2.978 31.697 28.738 -0.031 0.000 1.300 145 Q HN 0.877 nan 8.270 nan 0.000 0.448 146 I N 0.356 120.884 120.570 -0.071 0.000 3.102 146 I HA 0.269 4.443 4.170 0.008 0.000 0.310 146 I C -1.410 174.670 176.117 -0.063 0.000 1.246 146 I CA -0.711 60.539 61.300 -0.083 0.000 0.979 146 I CB 2.747 40.667 38.000 -0.133 0.000 1.267 146 I HN 0.609 nan 8.210 nan 0.000 0.451 147 Q N 2.057 121.825 119.800 -0.054 0.000 2.226 147 Q HA 0.645 4.989 4.340 0.008 0.000 0.256 147 Q C -0.545 175.434 176.000 -0.034 0.000 0.962 147 Q CA -0.767 55.014 55.803 -0.035 0.000 0.887 147 Q CB 2.186 30.913 28.738 -0.019 0.000 1.282 147 Q HN 0.812 nan 8.270 nan 0.000 0.449 151 Y N 3.137 123.428 120.300 -0.014 0.000 2.293 151 Y HA 0.063 4.618 4.550 0.008 0.000 0.291 151 Y C 0.423 176.313 175.900 -0.018 0.000 1.137 151 Y CA 1.570 59.660 58.100 -0.016 0.000 1.202 151 Y CB 0.520 38.969 38.460 -0.019 0.000 0.990 151 Y HN 0.429 nan 8.280 nan 0.000 0.537 152 Q N -0.406 119.371 119.800 -0.039 0.000 2.456 152 Q HA 0.323 4.667 4.340 0.008 0.000 0.283 152 Q C -2.713 173.264 176.000 -0.039 0.000 1.084 152 Q CA -2.440 53.294 55.803 -0.114 0.000 0.801 152 Q CB 2.014 30.699 28.738 -0.088 0.000 1.434 152 Q HN -0.081 nan 8.270 nan 0.000 0.419 153 P HA 0.031 nan 4.420 nan 0.000 0.262 153 P C -0.719 176.583 177.300 0.004 0.000 1.182 153 P CA 0.826 63.917 63.100 -0.015 0.000 0.761 153 P CB 0.221 31.910 31.700 -0.018 0.000 0.795 154 I N 6.176 126.756 120.570 0.017 0.000 2.698 154 I HA 0.178 4.353 4.170 0.008 0.000 0.276 154 I C -1.356 174.785 176.117 0.040 0.000 1.166 154 I CA -1.956 59.361 61.300 0.028 0.000 1.101 154 I CB 1.965 39.982 38.000 0.029 0.000 1.305 154 I HN 0.254 nan 8.210 nan 0.000 0.526 155 P HA -0.215 nan 4.420 nan 0.000 0.216 155 P C 1.634 178.982 177.300 0.080 0.000 1.150 155 P CA 1.635 64.768 63.100 0.054 0.000 0.843 155 P CB 0.110 31.835 31.700 0.043 0.000 0.787 156 I N -3.886 116.731 120.570 0.078 0.000 2.567 156 I HA -0.064 4.111 4.170 0.008 0.000 0.257 156 I C 1.054 177.230 176.117 0.099 0.000 1.184 156 I CA 0.767 62.125 61.300 0.097 0.000 1.451 156 I CB -0.804 37.248 38.000 0.088 0.000 1.089 156 I HN -0.201 nan 8.210 nan 0.000 0.441 157 L N 1.785 123.046 121.223 0.064 0.000 2.357 157 L HA 0.483 4.828 4.340 0.008 0.000 0.273 157 L C -0.484 176.425 176.870 0.066 0.000 1.080 157 L CA -0.581 54.260 54.840 0.002 0.000 0.803 157 L CB 1.138 43.191 42.059 -0.010 0.000 1.174 157 L HN 0.374 nan 8.230 nan 0.000 0.443 158 H N -2.058 117.014 119.070 0.003 0.000 3.042 158 H HA 0.179 4.740 4.556 0.008 0.000 0.346 158 H C 0.264 175.587 175.328 -0.009 0.000 1.294 158 H CA -0.487 55.560 56.048 -0.001 0.000 1.141 158 H CB 0.852 30.615 29.762 0.002 0.000 1.872 158 H HN 0.399 nan 8.280 nan 0.000 0.541 159 S N -0.330 115.459 115.700 0.148 0.000 2.500 159 S HA -0.160 4.315 4.470 0.008 0.000 0.239 159 S C 0.434 175.092 174.600 0.096 0.000 0.989 159 S CA 1.373 59.618 58.200 0.074 0.000 0.951 159 S CB -0.274 62.965 63.200 0.065 0.000 0.759 159 S HN 0.668 nan 8.310 nan 0.000 0.523 160 D N 0.862 121.446 120.400 0.306 0.000 2.349 160 D HA 0.264 4.909 4.640 0.008 0.000 0.214 160 D C 0.201 176.563 176.300 0.104 0.000 1.063 160 D CA -0.068 54.069 54.000 0.229 0.000 0.847 160 D CB 0.002 40.955 40.800 0.256 0.000 0.933 160 D HN 0.429 nan 8.370 nan 0.000 0.513 161 L N 3.538 124.641 121.223 -0.200 0.000 2.559 161 L HA 0.053 4.398 4.340 0.008 0.000 0.274 161 L C -1.759 175.036 176.870 -0.126 0.000 1.205 161 L CA -0.951 53.739 54.840 -0.250 0.000 0.907 161 L CB -0.002 41.831 42.059 -0.377 0.000 1.153 161 L HN -0.166 nan 8.230 nan 0.000 0.490 162 P HA 0.173 nan 4.420 nan 0.000 0.271 162 P C -2.608 174.614 177.300 -0.131 0.000 1.218 162 P CA -1.595 61.457 63.100 -0.080 0.000 0.780 162 P CB 0.165 31.839 31.700 -0.045 0.000 0.901 163 P HA 0.075 nan 4.420 nan 0.000 0.265 163 P C 1.051 178.266 177.300 -0.142 0.000 1.193 163 P CA 1.391 64.344 63.100 -0.245 0.000 0.765 163 P CB -0.086 31.430 31.700 -0.307 0.000 0.823 164 G N 1.466 110.174 108.800 -0.154 0.000 2.213 164 G HA2 -0.212 3.753 3.960 0.008 0.000 0.226 164 G HA3 -0.212 3.753 3.960 0.008 0.000 0.226 164 G C 0.374 175.174 174.900 -0.167 0.000 0.992 164 G CA -0.139 44.874 45.100 -0.145 0.000 0.632 164 G HN 0.576 nan 8.290 nan 0.000 0.511 165 T N 3.271 117.739 114.554 -0.145 0.000 2.923 165 T HA 0.351 4.706 4.350 0.008 0.000 0.304 165 T C 0.420 175.049 174.700 -0.119 0.000 1.044 165 T CA 0.531 62.556 62.100 -0.126 0.000 1.141 165 T CB 0.703 69.503 68.868 -0.114 0.000 1.023 165 T HN 0.214 nan 8.240 nan 0.000 0.533 166 K N 3.110 123.449 120.400 -0.102 0.000 2.156 166 K HA 0.554 4.879 4.320 0.008 0.000 0.271 166 K C -0.189 176.459 176.600 0.080 0.000 0.995 166 K CA -0.515 55.751 56.287 -0.036 0.000 0.890 166 K CB 1.853 34.325 32.500 -0.046 0.000 1.073 166 K HN 0.606 nan 8.250 nan 0.000 0.454 167 I N 2.645 123.294 120.570 0.132 0.000 2.619 167 I HA 0.253 4.428 4.170 0.008 0.000 0.292 167 I C -1.490 174.760 176.117 0.222 0.000 1.100 167 I CA -1.376 60.013 61.300 0.149 0.000 1.043 167 I CB 1.715 39.765 38.000 0.084 0.000 1.239 167 I HN 0.406 nan 8.210 nan 0.000 0.420 168 L N 8.551 129.923 121.223 0.249 0.000 2.265 168 L HA 0.515 4.860 4.340 0.008 0.000 0.288 168 L C -1.101 175.962 176.870 0.321 0.000 1.058 168 L CA -0.052 54.965 54.840 0.295 0.000 0.809 168 L CB 0.830 43.063 42.059 0.291 0.000 1.179 168 L HN 0.368 nan 8.230 nan 0.000 0.429 169 I N 7.303 128.052 120.570 0.298 0.000 2.339 169 I HA 0.382 4.556 4.170 0.008 0.000 0.290 169 I C -0.460 175.803 176.117 0.244 0.000 0.994 169 I CA -0.390 61.047 61.300 0.228 0.000 1.191 169 I CB 0.714 38.821 38.000 0.180 0.000 1.343 169 I HN 0.746 nan 8.210 nan 0.000 0.458 170 Y N 3.614 123.856 120.300 -0.097 0.000 2.670 170 Y HA 0.848 5.403 4.550 0.007 0.000 0.334 170 Y C 0.182 175.874 175.900 -0.346 0.000 1.185 170 Y CA -0.449 57.418 58.100 -0.387 0.000 1.053 170 Y CB 1.240 39.280 38.460 -0.700 0.000 1.298 170 Y HN 0.863 nan 8.280 nan 0.000 0.459 171 G N 1.876 110.413 108.800 -0.439 0.000 2.484 171 G HA2 -0.220 3.744 3.960 0.008 0.000 0.225 171 G HA3 -0.220 3.744 3.960 0.008 0.000 0.225 171 G C -1.542 173.248 174.900 -0.182 0.000 1.250 171 G CA -0.195 44.720 45.100 -0.308 0.000 0.926 171 G HN 1.196 nan 8.290 nan 0.000 0.581 172 N N 0.385 119.005 118.700 -0.134 0.000 2.437 172 N HA 0.629 5.374 4.740 0.008 0.000 0.259 172 N C -0.405 175.061 175.510 -0.074 0.000 0.983 172 N CA -0.547 52.460 53.050 -0.072 0.000 0.937 172 N CB 0.495 38.950 38.487 -0.055 0.000 1.122 172 N HN 0.609 nan 8.380 nan 0.000 0.499 173 I N 2.102 122.651 120.570 -0.035 0.000 2.418 173 I HA 0.258 4.432 4.170 0.008 0.000 0.287 173 I C -0.118 176.002 176.117 0.005 0.000 1.008 173 I CA -0.816 60.465 61.300 -0.031 0.000 1.104 173 I CB 1.833 39.820 38.000 -0.022 0.000 1.264 173 I HN 0.422 nan 8.210 nan 0.000 0.438 174 S N 6.053 121.705 115.700 -0.081 0.000 2.580 174 S HA 0.566 5.041 4.470 0.008 0.000 0.274 174 S C -0.520 174.041 174.600 -0.066 0.000 1.329 174 S CA -0.257 57.851 58.200 -0.153 0.000 1.036 174 S CB 0.526 63.576 63.200 -0.250 0.000 0.919 174 S HN 0.450 nan 8.310 nan 0.000 0.515 175 F N 0.195 120.059 119.950 -0.144 0.000 2.599 175 F HA 0.903 5.434 4.527 0.007 0.000 0.311 175 F C -0.811 174.922 175.800 -0.112 0.000 1.076 175 F CA -1.403 56.518 58.000 -0.130 0.000 0.937 175 F CB 1.410 40.344 39.000 -0.109 0.000 1.282 175 F HN 0.354 nan 8.300 nan 0.000 0.460 176 R N 3.121 123.703 120.500 0.136 0.000 2.533 176 R HA 0.608 4.953 4.340 0.008 0.000 0.288 176 R C -0.934 175.425 176.300 0.099 0.000 1.039 176 R CA -1.083 55.046 56.100 0.048 0.000 0.909 176 R CB 0.871 31.144 30.300 -0.045 0.000 1.195 176 R HN 0.938 nan 8.270 nan 0.000 0.438 177 L N 4.128 125.414 121.223 0.104 0.000 3.762 177 L HA -0.286 4.059 4.340 0.008 0.000 0.460 177 L C 0.881 177.782 176.870 0.052 0.000 1.255 177 L CA 1.087 55.967 54.840 0.067 0.000 0.783 177 L CB -1.389 40.689 42.059 0.031 0.000 1.600 177 L HN 1.143 nan 8.230 nan 0.000 0.862 178 G N -1.259 107.579 108.800 0.064 0.000 2.153 178 G HA2 -0.236 3.729 3.960 0.008 0.000 0.252 178 G HA3 -0.236 3.729 3.960 0.008 0.000 0.252 178 G C -0.006 174.882 174.900 -0.021 0.000 0.994 178 G CA 0.096 45.185 45.100 -0.017 0.000 0.698 178 G HN 0.458 nan 8.290 nan 0.000 0.521 179 V N 1.141 121.071 119.914 0.027 0.000 2.531 179 V HA 0.563 4.688 4.120 0.008 0.000 0.301 179 V C 0.605 176.719 176.094 0.034 0.000 1.034 179 V CA -0.977 61.330 62.300 0.012 0.000 0.865 179 V CB 1.871 33.703 31.823 0.015 0.000 0.995 179 V HN 0.302 nan 8.190 nan 0.000 0.424 180 L N 5.252 126.475 121.223 0.000 0.000 2.331 180 L HA 0.424 4.768 4.340 0.008 0.000 0.278 180 L C -0.218 176.639 176.870 -0.022 0.000 1.106 180 L CA -0.322 54.522 54.840 0.006 0.000 0.824 180 L CB 0.779 42.821 42.059 -0.029 0.000 1.142 180 L HN 0.473 nan 8.230 nan 0.000 0.443 181 L N 5.695 126.869 121.223 -0.082 0.000 2.358 181 L HA 0.337 4.682 4.340 0.008 0.000 0.274 181 L C -0.138 176.693 176.870 -0.065 0.000 1.136 181 L CA -0.241 54.494 54.840 -0.175 0.000 0.970 181 L CB 0.021 41.712 42.059 -0.612 0.000 1.314 181 L HN 0.462 nan 8.230 nan 0.000 0.427 182 L N 3.519 124.761 121.223 0.032 0.000 2.380 182 L HA 0.334 4.679 4.340 0.008 0.000 0.273 182 L C 0.207 177.133 176.870 0.092 0.000 1.138 182 L CA -0.067 54.794 54.840 0.035 0.000 0.832 182 L CB 0.628 42.699 42.059 0.020 0.000 1.124 182 L HN 0.528 nan 8.230 nan 0.000 0.454 183 K N 2.934 123.358 120.400 0.040 0.000 2.340 183 K HA 0.370 4.695 4.320 0.008 0.000 0.244 183 K C -1.889 174.705 176.600 -0.010 0.000 0.973 183 K CA -1.714 54.599 56.287 0.043 0.000 0.828 183 K CB 1.851 34.382 32.500 0.051 0.000 1.226 183 K HN 0.105 nan 8.250 nan 0.000 0.437 184 P HA -0.280 nan 4.420 nan 0.000 0.217 184 P C 0.699 177.988 177.300 -0.019 0.000 1.151 184 P CA 1.416 64.519 63.100 0.004 0.000 0.849 184 P CB 0.165 31.875 31.700 0.016 0.000 0.787 185 E N -1.276 118.890 120.200 -0.056 0.000 2.516 185 E HA -0.083 4.271 4.350 0.008 0.000 0.199 185 E C 0.576 176.931 176.600 -0.408 0.000 1.069 185 E CA 0.708 57.041 56.400 -0.111 0.000 0.876 185 E CB -0.777 28.878 29.700 -0.076 0.000 0.843 185 E HN 0.333 nan 8.360 nan 0.000 0.530 186 N N 0.637 119.102 118.700 -0.393 0.000 2.205 186 N HA 0.118 4.863 4.740 0.008 0.000 0.201 186 N C -0.444 174.828 175.510 -0.396 0.000 1.128 186 N CA 0.075 52.741 53.050 -0.639 0.000 0.867 186 N CB 1.712 40.008 38.487 -0.319 0.000 0.996 186 N HN -0.032 nan 8.380 nan 0.000 0.503 187 V N 0.895 120.746 119.914 -0.104 0.000 2.656 187 V HA 0.410 4.534 4.120 0.008 0.000 0.307 187 V C -0.270 175.981 176.094 0.263 0.000 1.051 187 V CA -0.872 61.500 62.300 0.120 0.000 0.893 187 V CB 2.896 34.758 31.823 0.064 0.000 0.999 187 V HN -0.057 nan 8.190 nan 0.000 0.426 188 K N 2.995 123.567 120.400 0.287 0.000 2.535 188 K HA 0.651 4.975 4.320 0.008 0.000 0.250 188 K C -1.727 174.984 176.600 0.185 0.000 0.948 188 K CA -0.516 55.916 56.287 0.242 0.000 0.796 188 K CB 2.300 34.956 32.500 0.260 0.000 1.216 188 K HN 0.459 nan 8.250 nan 0.000 0.432 189 V N 6.654 126.651 119.914 0.138 0.000 2.432 189 V HA 0.131 4.256 4.120 0.008 0.000 0.271 189 V C 1.126 177.285 176.094 0.108 0.000 1.046 189 V CA -0.225 62.136 62.300 0.102 0.000 0.945 189 V CB 1.050 32.909 31.823 0.061 0.000 0.992 189 V HN 0.818 nan 8.190 nan 0.000 0.471 190 L N 4.235 125.527 121.223 0.116 0.000 2.416 190 L HA 0.406 4.751 4.340 0.008 0.000 0.216 190 L C 1.359 178.241 176.870 0.019 0.000 1.098 190 L CA 0.898 55.803 54.840 0.109 0.000 0.840 190 L CB -0.464 41.732 42.059 0.229 0.000 0.981 190 L HN 0.972 nan 8.230 nan 0.000 0.462 191 G N -0.334 108.467 108.800 0.001 0.000 2.545 191 G HA2 0.193 4.157 3.960 0.008 0.000 0.216 191 G HA3 0.193 4.157 3.960 0.008 0.000 0.216 191 G C 0.157 175.000 174.900 -0.095 0.000 1.314 191 G CA -0.450 44.623 45.100 -0.045 0.000 0.906 191 G HN 0.817 nan 8.290 nan 0.000 0.563 192 G N -1.149 107.586 108.800 -0.108 0.000 2.728 192 G HA2 0.555 4.519 3.960 0.008 0.000 0.294 192 G HA3 0.555 4.519 3.960 0.008 0.000 0.294 192 G C -0.307 174.523 174.900 -0.118 0.000 1.342 192 G CA 1.038 46.056 45.100 -0.137 0.000 0.866 192 G HN 2.848 nan 8.290 nan 0.000 0.534 193 E N -3.096 117.027 120.200 -0.127 0.000 2.392 193 E HA 0.505 4.859 4.350 0.008 0.000 0.281 193 E C -1.588 174.947 176.600 -0.107 0.000 1.088 193 E CA -1.143 55.194 56.400 -0.105 0.000 0.850 193 E CB 1.456 31.116 29.700 -0.066 0.000 1.267 193 E HN 1.051 nan 8.360 nan 0.000 0.438 194 V N 2.276 122.137 119.914 -0.088 0.000 2.326 194 V HA 0.063 4.188 4.120 0.008 0.000 0.281 194 V C 0.471 176.546 176.094 -0.033 0.000 1.015 194 V CA -0.216 62.038 62.300 -0.075 0.000 0.823 194 V CB 0.803 32.576 31.823 -0.083 0.000 1.009 194 V HN 0.902 nan 8.190 nan 0.000 0.436 195 D N 4.969 125.351 120.400 -0.031 0.000 2.133 195 D HA -0.238 4.406 4.640 0.008 0.000 0.192 195 D C 2.081 178.380 176.300 -0.001 0.000 1.001 195 D CA 2.265 56.258 54.000 -0.011 0.000 0.844 195 D CB 0.287 41.079 40.800 -0.013 0.000 0.944 195 D HN 0.684 nan 8.370 nan 0.000 0.447 196 A N -0.300 122.514 122.820 -0.010 0.000 1.948 196 A HA -0.163 4.162 4.320 0.008 0.000 0.220 196 A C 2.352 179.943 177.584 0.012 0.000 1.177 196 A CA 1.276 53.309 52.037 -0.007 0.000 0.636 196 A CB -0.717 18.272 19.000 -0.018 0.000 0.815 196 A HN 0.395 nan 8.150 nan 0.000 0.449 197 L N -1.485 119.765 121.223 0.046 0.000 2.209 197 L HA -0.050 4.295 4.340 0.008 0.000 0.207 197 L C 2.152 179.148 176.870 0.210 0.000 1.094 197 L CA 0.204 55.132 54.840 0.146 0.000 0.790 197 L CB -0.353 41.826 42.059 0.201 0.000 0.932 197 L HN 0.254 nan 8.230 nan 0.000 0.447 198 L N -0.050 121.246 121.223 0.122 0.000 2.187 198 L HA -0.211 4.134 4.340 0.008 0.000 0.213 198 L C 2.361 179.283 176.870 0.088 0.000 1.100 198 L CA 1.619 56.528 54.840 0.114 0.000 0.765 198 L CB -0.687 41.402 42.059 0.049 0.000 0.904 198 L HN 0.252 nan 8.230 nan 0.000 0.437 199 E N -0.985 119.240 120.200 0.042 0.000 2.208 199 E HA -0.163 4.191 4.350 0.008 0.000 0.193 199 E C 1.960 178.537 176.600 -0.038 0.000 0.988 199 E CA 0.641 57.043 56.400 0.003 0.000 0.828 199 E CB 0.097 29.791 29.700 -0.012 0.000 0.763 199 E HN 0.573 nan 8.360 nan 0.000 0.478 200 E N -0.115 120.031 120.200 -0.091 0.000 2.033 200 E HA -0.128 4.227 4.350 0.008 0.000 0.189 200 E C 1.527 177.931 176.600 -0.325 0.000 0.979 200 E CA 0.882 57.108 56.400 -0.289 0.000 0.802 200 E CB 0.019 29.382 29.700 -0.563 0.000 0.763 200 E HN 0.330 nan 8.360 nan 0.000 0.449 201 Y N -0.204 120.087 120.300 -0.015 0.000 2.516 201 Y HA 0.122 4.677 4.550 0.008 0.000 0.291 201 Y C 1.865 177.761 175.900 -0.008 0.000 1.131 201 Y CA 0.486 58.578 58.100 -0.012 0.000 1.281 201 Y CB 0.025 38.476 38.460 -0.015 0.000 1.013 201 Y HN 0.016 nan 8.280 nan 0.000 0.554 202 A N -0.147 122.741 122.820 0.113 0.000 2.259 202 A HA -0.007 4.318 4.320 0.008 0.000 0.208 202 A C 1.636 179.239 177.584 0.032 0.000 1.201 202 A CA 0.301 52.379 52.037 0.069 0.000 0.824 202 A CB -0.330 18.703 19.000 0.055 0.000 0.838 202 A HN 0.535 nan 8.150 nan 0.000 0.485 203 Q N -0.258 119.550 119.800 0.013 0.000 2.287 203 Q HA 0.081 4.425 4.340 0.008 0.000 0.201 203 Q C 0.210 176.210 176.000 0.001 0.000 0.946 203 Q CA -0.106 55.694 55.803 -0.005 0.000 0.868 203 Q CB -0.160 28.558 28.738 -0.033 0.000 0.967 203 Q HN 0.688 nan 8.270 nan 0.000 0.516 204 E N 0.000 120.202 120.200 0.004 0.000 2.725 204 E HA 0.000 4.355 4.350 0.008 0.000 0.291 204 E CA 0.000 56.407 56.400 0.012 0.000 0.976 204 E CB 0.000 29.723 29.700 0.038 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440