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 3ktm_1_C DATA FIRST_RESID 26 DATA SEQUENCE AGLLAEPQIA MFcGRLNMHM NVQNGKWDSD PSGTKTcIDT KEGILQYcQE DATA SEQUENCE VYPELQITNV VEANQPVTIQ NWcKRGRKQc KTHPHFVIPY RcLVGEFVSD DATA SEQUENCE ALLVPDKcKF LHQERMDVcE THLHWHTVAK ETcSEKSTNL HDYGMLLPcG DATA SEQUENCE IDKFRGVEFV ccPLAIEGRK LAAA 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.570 177.584 -0.024 0.000 1.274 26 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 26 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 27 G N 1.012 109.798 108.800 -0.024 0.000 3.943 27 G HA2 0.510 4.470 3.960 -0.001 0.000 0.275 27 G HA3 0.510 4.470 3.960 -0.001 0.000 0.275 27 G C -0.077 174.806 174.900 -0.029 0.000 1.234 27 G CA -0.119 44.967 45.100 -0.024 0.000 1.522 27 G HN 0.463 nan 8.290 nan 0.000 0.636 28 L N 0.719 121.922 121.223 -0.033 0.000 2.380 28 L HA 0.361 4.700 4.340 -0.001 0.000 0.273 28 L C 0.445 177.288 176.870 -0.045 0.000 1.138 28 L CA -0.435 54.381 54.840 -0.040 0.000 0.832 28 L CB 1.172 43.205 42.059 -0.042 0.000 1.124 28 L HN 0.098 nan 8.230 nan 0.000 0.454 29 L N 2.268 123.459 121.223 -0.053 0.000 2.416 29 L HA 0.577 4.916 4.340 -0.001 0.000 0.262 29 L C 0.520 177.344 176.870 -0.077 0.000 1.093 29 L CA -0.614 54.190 54.840 -0.060 0.000 0.801 29 L CB 1.059 43.081 42.059 -0.061 0.000 1.191 29 L HN 0.660 nan 8.230 nan 0.000 0.459 30 A N 0.606 123.372 122.820 -0.090 0.000 2.354 30 A HA 0.207 4.526 4.320 -0.001 0.000 0.269 30 A C -0.017 177.486 177.584 -0.136 0.000 1.109 30 A CA -0.385 51.584 52.037 -0.113 0.000 0.800 30 A CB 0.322 19.239 19.000 -0.138 0.000 1.045 30 A HN 0.775 nan 8.150 nan 0.000 0.489 31 E N 3.043 123.163 120.200 -0.133 0.000 2.480 31 E HA 0.087 4.436 4.350 -0.001 0.000 0.258 31 E C -1.993 174.494 176.600 -0.188 0.000 0.984 31 E CA -1.268 55.045 56.400 -0.144 0.000 0.930 31 E CB 0.416 30.053 29.700 -0.105 0.000 0.936 31 E HN 0.427 nan 8.360 nan 0.000 0.466 32 P HA -0.036 nan 4.420 nan 0.000 0.271 32 P C -1.272 175.938 177.300 -0.149 0.000 1.216 32 P CA 0.264 63.090 63.100 -0.457 0.000 0.776 32 P CB 0.732 31.753 31.700 -1.131 0.000 0.881 33 Q N 1.613 121.481 119.800 0.112 0.000 2.647 33 Q HA 0.608 4.948 4.340 -0.001 0.000 0.283 33 Q C -1.412 174.910 176.000 0.537 0.000 0.943 33 Q CA -1.070 54.908 55.803 0.292 0.000 0.813 33 Q CB 0.994 29.863 28.738 0.217 0.000 1.477 33 Q HN 0.364 nan 8.270 nan 0.000 0.393 34 I N -1.654 119.260 120.570 0.573 0.000 2.646 34 I HA 0.967 5.137 4.170 -0.001 0.000 0.299 34 I C -1.142 175.280 176.117 0.508 0.000 1.036 34 I CA -0.790 60.873 61.300 0.604 0.000 1.074 34 I CB 2.267 40.596 38.000 0.549 0.000 1.258 34 I HN 0.806 nan 8.210 nan 0.000 0.430 35 A N 6.605 129.633 122.820 0.346 0.000 2.371 35 A HA 0.931 5.250 4.320 -0.001 0.000 0.311 35 A C -0.691 177.066 177.584 0.288 0.000 1.068 35 A CA -0.713 51.434 52.037 0.182 0.000 0.744 35 A CB 1.262 20.087 19.000 -0.291 0.000 1.239 35 A HN 0.809 nan 8.150 nan 0.000 0.435 36 M N 1.303 121.133 119.600 0.382 0.000 2.602 36 M HA 0.653 5.132 4.480 -0.001 0.000 0.312 36 M C -1.308 175.214 176.300 0.370 0.000 1.181 36 M CA -0.324 55.214 55.300 0.397 0.000 0.910 36 M CB 2.246 34.924 32.600 0.131 0.000 1.723 36 M HN 0.678 nan 8.290 nan 0.000 0.459 37 F N 1.555 121.522 119.950 0.028 0.000 3.358 37 F HA 0.386 4.912 4.527 -0.001 0.000 0.396 37 F C -0.747 174.948 175.800 -0.174 0.000 1.225 37 F CA -0.802 56.998 58.000 -0.333 0.000 1.280 37 F CB 0.614 38.927 39.000 -1.144 0.000 2.012 37 F HN 0.631 nan 8.300 nan 0.000 0.685 38 c N 3.393 121.781 118.600 -0.353 0.000 2.275 38 c HA 0.349 4.919 4.570 -0.001 0.000 0.391 38 c C 1.632 175.639 174.090 -0.138 0.000 1.503 38 c CA 1.769 57.968 56.329 -0.217 0.000 1.502 38 c CB -0.573 41.788 42.510 -0.249 0.000 2.529 38 c HN 1.353 nan 8.230 nan 0.000 0.588 39 G N 2.773 111.576 108.800 0.004 0.000 2.176 39 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.232 39 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.232 39 G C -0.103 174.894 174.900 0.162 0.000 0.986 39 G CA 0.107 45.251 45.100 0.073 0.000 0.643 39 G HN 0.686 nan 8.290 nan 0.000 0.522 40 R N -0.951 119.676 120.500 0.212 0.000 2.817 40 R HA 0.635 4.974 4.340 -0.001 0.000 0.268 40 R C -0.138 176.332 176.300 0.284 0.000 1.027 40 R CA -0.904 55.367 56.100 0.286 0.000 0.928 40 R CB 0.597 31.155 30.300 0.432 0.000 1.228 40 R HN 0.159 nan 8.270 nan 0.000 0.469 41 L N 2.139 123.526 121.223 0.274 0.000 2.371 41 L HA 0.228 4.568 4.340 -0.001 0.000 0.272 41 L C 0.486 177.490 176.870 0.223 0.000 1.124 41 L CA -0.612 54.340 54.840 0.187 0.000 0.816 41 L CB 0.384 42.517 42.059 0.124 0.000 1.129 41 L HN 0.343 nan 8.230 nan 0.000 0.448 42 N N 2.763 121.532 118.700 0.115 0.000 2.344 42 N HA 0.143 4.883 4.740 -0.001 0.000 0.236 42 N C -0.372 175.176 175.510 0.062 0.000 1.279 42 N CA 0.329 53.431 53.050 0.088 0.000 0.882 42 N CB 0.467 38.850 38.487 -0.173 0.000 1.110 42 N HN 0.382 nan 8.380 nan 0.000 0.436 43 M N 1.177 120.763 119.600 -0.023 0.000 2.602 43 M HA 0.288 4.767 4.480 -0.001 0.000 0.312 43 M C -0.050 176.442 176.300 0.320 0.000 1.181 43 M CA -0.533 54.716 55.300 -0.085 0.000 0.910 43 M CB 1.937 34.170 32.600 -0.610 0.000 1.723 43 M HN 0.653 nan 8.290 nan 0.000 0.459 44 H N 0.796 120.088 119.070 0.370 0.000 2.961 44 H HA 0.541 5.096 4.556 -0.001 0.000 0.371 44 H C -1.740 173.753 175.328 0.275 0.000 1.190 44 H CA -1.021 55.265 56.048 0.396 0.000 1.138 44 H CB 1.616 31.432 29.762 0.091 0.000 1.816 44 H HN 0.641 nan 8.280 nan 0.000 0.551 45 M N 2.918 122.543 119.600 0.042 0.000 2.188 45 M HA 0.132 4.611 4.480 -0.001 0.000 0.354 45 M C -0.096 176.191 176.300 -0.022 0.000 1.342 45 M CA -0.053 55.005 55.300 -0.403 0.000 1.117 45 M CB 0.094 32.339 32.600 -0.593 0.000 1.670 45 M HN 0.639 nan 8.290 nan 0.000 0.466 46 N N 4.944 123.552 118.700 -0.154 0.000 2.402 46 N HA 0.039 4.779 4.740 -0.001 0.000 0.259 46 N C 0.855 176.356 175.510 -0.014 0.000 1.167 46 N CA 0.007 53.054 53.050 -0.006 0.000 0.949 46 N CB 0.660 39.106 38.487 -0.069 0.000 1.212 46 N HN 0.759 nan 8.380 nan 0.000 0.493 47 V N 2.198 122.157 119.914 0.075 0.000 3.026 47 V HA -0.185 3.935 4.120 -0.001 0.000 0.265 47 V C 1.485 177.562 176.094 -0.028 0.000 1.121 47 V CA 1.344 63.638 62.300 -0.009 0.000 1.142 47 V CB -0.520 31.296 31.823 -0.013 0.000 0.730 47 V HN 0.501 nan 8.190 nan 0.000 0.503 48 Q N 2.122 121.916 119.800 -0.011 0.000 2.250 48 Q HA 0.082 4.422 4.340 -0.001 0.000 0.200 48 Q C 1.797 177.776 176.000 -0.034 0.000 0.941 48 Q CA 1.457 57.248 55.803 -0.019 0.000 0.872 48 Q CB -0.101 28.634 28.738 -0.005 0.000 0.965 48 Q HN 0.958 nan 8.270 nan 0.000 0.480 49 N N -2.178 116.494 118.700 -0.046 0.000 2.171 49 N HA 0.189 4.928 4.740 -0.001 0.000 0.212 49 N C 0.808 176.271 175.510 -0.078 0.000 1.184 49 N CA 0.505 53.523 53.050 -0.052 0.000 0.888 49 N CB 0.783 39.244 38.487 -0.043 0.000 1.038 49 N HN 0.130 nan 8.380 nan 0.000 0.517 50 G N -0.072 108.661 108.800 -0.113 0.000 2.189 50 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.267 50 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.267 50 G C -0.285 174.479 174.900 -0.227 0.000 0.975 50 G CA 0.688 45.689 45.100 -0.165 0.000 0.644 50 G HN 0.497 nan 8.290 nan 0.000 0.537 51 K N -0.926 119.361 120.400 -0.190 0.000 2.118 51 K HA 0.509 4.828 4.320 -0.001 0.000 0.254 51 K C -0.251 176.210 176.600 -0.232 0.000 0.961 51 K CA -0.979 55.208 56.287 -0.166 0.000 0.876 51 K CB 1.093 33.556 32.500 -0.061 0.000 1.077 51 K HN 0.163 nan 8.250 nan 0.000 0.440 52 W N 1.376 122.597 121.300 -0.132 0.000 2.218 52 W HA 0.130 4.789 4.660 -0.001 0.000 0.326 52 W C -0.004 176.344 176.519 -0.286 0.000 1.276 52 W CA 0.138 57.352 57.345 -0.218 0.000 1.210 52 W CB 0.601 29.919 29.460 -0.237 0.000 1.143 52 W HN 0.392 nan 8.180 nan 0.000 0.563 53 D N 0.566 120.851 120.400 -0.192 0.000 2.490 53 D HA 0.303 4.942 4.640 -0.001 0.000 0.232 53 D C -0.455 175.695 176.300 -0.251 0.000 1.053 53 D CA -0.693 53.143 54.000 -0.273 0.000 0.914 53 D CB 2.040 42.609 40.800 -0.384 0.000 1.431 53 D HN 0.134 nan 8.370 nan 0.000 0.483 54 S N -0.326 115.307 115.700 -0.112 0.000 2.661 54 S HA 0.151 4.620 4.470 -0.001 0.000 0.265 54 S C -0.401 174.275 174.600 0.126 0.000 1.225 54 S CA -0.515 57.665 58.200 -0.033 0.000 0.986 54 S CB 0.724 63.906 63.200 -0.031 0.000 1.008 54 S HN 0.409 nan 8.310 nan 0.000 0.565 55 D N 1.109 121.604 120.400 0.158 0.000 2.450 55 D HA 0.199 4.838 4.640 -0.001 0.000 0.247 55 D C -1.660 174.722 176.300 0.137 0.000 1.162 55 D CA -1.190 52.943 54.000 0.221 0.000 0.879 55 D CB 1.051 41.974 40.800 0.205 0.000 1.163 55 D HN 0.136 nan 8.370 nan 0.000 0.472 56 P HA -0.163 nan 4.420 nan 0.000 0.216 56 P C 0.942 178.261 177.300 0.032 0.000 1.153 56 P CA 1.359 64.482 63.100 0.038 0.000 0.858 56 P CB 0.096 31.768 31.700 -0.047 0.000 0.789 57 S N -2.275 113.450 115.700 0.042 0.000 2.558 57 S HA 0.228 4.697 4.470 -0.001 0.000 0.217 57 S C 1.596 176.224 174.600 0.047 0.000 0.975 57 S CA 0.381 58.604 58.200 0.038 0.000 0.912 57 S CB -1.205 62.019 63.200 0.040 0.000 0.776 57 S HN 0.278 nan 8.310 nan 0.000 0.526 58 G N 1.348 110.185 108.800 0.061 0.000 2.249 58 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.273 58 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.273 58 G C 0.585 175.518 174.900 0.056 0.000 1.036 58 G CA 1.155 46.289 45.100 0.057 0.000 0.824 58 G HN 1.303 nan 8.290 nan 0.000 0.504 59 T N -4.377 110.215 114.554 0.065 0.000 3.074 59 T HA 0.312 4.661 4.350 -0.001 0.000 0.258 59 T C 0.729 175.458 174.700 0.049 0.000 0.891 59 T CA 0.345 62.477 62.100 0.053 0.000 0.867 59 T CB 0.505 69.399 68.868 0.044 0.000 1.261 59 T HN 0.189 nan 8.240 nan 0.000 0.537 60 K N 3.117 123.557 120.400 0.067 0.000 2.368 60 K HA 0.519 4.838 4.320 -0.001 0.000 0.282 60 K C -0.125 176.449 176.600 -0.044 0.000 1.035 60 K CA 0.233 56.528 56.287 0.014 0.000 0.973 60 K CB 1.076 33.617 32.500 0.068 0.000 0.957 60 K HN 0.386 nan 8.250 nan 0.000 0.474 61 T N 0.104 114.615 114.554 -0.071 0.000 2.883 61 T HA 0.189 4.538 4.350 -0.001 0.000 0.284 61 T C 0.120 174.759 174.700 -0.102 0.000 1.041 61 T CA -0.824 61.249 62.100 -0.044 0.000 1.007 61 T CB 0.902 69.766 68.868 -0.007 0.000 1.220 61 T HN 0.814 nan 8.240 nan 0.000 0.552 62 c N 1.301 119.870 118.600 -0.052 0.000 2.431 62 c HA 0.319 4.888 4.570 -0.001 0.000 0.397 62 c C 0.220 174.246 174.090 -0.107 0.000 1.436 62 c CA -0.867 55.416 56.329 -0.076 0.000 1.596 62 c CB -2.128 40.345 42.510 -0.061 0.000 2.550 62 c HN 0.545 nan 8.230 nan 0.000 0.596 63 I N 4.219 124.708 120.570 -0.135 0.000 2.676 63 I HA 0.391 4.561 4.170 -0.001 0.000 0.309 63 I C 1.117 177.175 176.117 -0.098 0.000 0.990 63 I CA 0.274 61.502 61.300 -0.120 0.000 1.168 63 I CB 1.377 39.291 38.000 -0.142 0.000 1.343 63 I HN 0.838 nan 8.210 nan 0.000 0.482 64 D N 1.216 121.575 120.400 -0.069 0.000 2.535 64 D HA 0.080 4.719 4.640 -0.001 0.000 0.229 64 D C -0.368 175.913 176.300 -0.030 0.000 1.238 64 D CA -0.018 53.954 54.000 -0.047 0.000 0.824 64 D CB 0.362 41.141 40.800 -0.035 0.000 1.045 64 D HN 0.567 nan 8.370 nan 0.000 0.500 65 T N -2.653 111.878 114.554 -0.038 0.000 2.903 65 T HA 0.339 4.688 4.350 -0.001 0.000 0.299 65 T C 0.870 175.558 174.700 -0.020 0.000 1.093 65 T CA -0.789 61.302 62.100 -0.014 0.000 1.002 65 T CB 2.844 71.709 68.868 -0.005 0.000 1.127 65 T HN -0.345 nan 8.240 nan 0.000 0.488 66 K N 0.982 121.392 120.400 0.017 0.000 2.026 66 K HA -0.067 4.252 4.320 -0.001 0.000 0.208 66 K C 2.034 178.651 176.600 0.029 0.000 1.048 66 K CA 1.381 57.693 56.287 0.040 0.000 0.929 66 K CB -0.345 32.205 32.500 0.082 0.000 0.713 66 K HN 0.687 nan 8.250 nan 0.000 0.439 67 E N 0.175 120.390 120.200 0.024 0.000 2.130 67 E HA -0.157 4.192 4.350 -0.001 0.000 0.196 67 E C 2.140 178.757 176.600 0.028 0.000 0.998 67 E CA 1.498 57.913 56.400 0.025 0.000 0.806 67 E CB -0.506 29.204 29.700 0.017 0.000 0.738 67 E HN 0.500 nan 8.360 nan 0.000 0.459 68 G N 1.451 110.259 108.800 0.013 0.000 2.408 68 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.217 68 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.217 68 G C 1.648 176.568 174.900 0.033 0.000 1.150 68 G CA 0.324 45.434 45.100 0.017 0.000 0.776 68 G HN 0.116 nan 8.290 nan 0.000 0.542 69 I N 0.630 121.192 120.570 -0.013 0.000 2.179 69 I HA -0.104 4.065 4.170 -0.001 0.000 0.242 69 I C 2.642 178.819 176.117 0.099 0.000 1.088 69 I CA 0.846 62.132 61.300 -0.022 0.000 1.357 69 I CB -1.040 36.847 38.000 -0.187 0.000 1.051 69 I HN 0.160 nan 8.210 nan 0.000 0.409 70 L N 1.225 122.500 121.223 0.086 0.000 2.012 70 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 70 L C 2.511 179.440 176.870 0.098 0.000 1.073 70 L CA 1.890 56.791 54.840 0.102 0.000 0.748 70 L CB -1.059 41.048 42.059 0.079 0.000 0.891 70 L HN 0.271 nan 8.230 nan 0.000 0.431 71 Q N -1.994 117.858 119.800 0.087 0.000 2.124 71 Q HA -0.261 4.078 4.340 -0.001 0.000 0.202 71 Q C 2.171 178.228 176.000 0.095 0.000 0.977 71 Q CA 1.954 57.803 55.803 0.076 0.000 0.850 71 Q CB -0.384 28.394 28.738 0.067 0.000 0.901 71 Q HN 0.629 nan 8.270 nan 0.000 0.429 72 Y N 0.220 120.526 120.300 0.011 0.000 2.242 72 Y HA -0.250 4.300 4.550 -0.001 0.000 0.291 72 Y C 2.207 178.117 175.900 0.016 0.000 1.137 72 Y CA 0.697 58.799 58.100 0.003 0.000 1.181 72 Y CB -0.393 38.070 38.460 0.004 0.000 0.989 72 Y HN 0.137 nan 8.280 nan 0.000 0.527 73 c N 0.409 119.046 118.600 0.062 0.000 2.413 73 c HA -0.248 4.321 4.570 -0.001 0.000 0.277 73 c C 2.656 176.769 174.090 0.039 0.000 1.228 73 c CA 1.681 58.072 56.329 0.104 0.000 1.731 73 c CB -1.124 41.513 42.510 0.211 0.000 2.042 73 c HN 0.615 nan 8.230 nan 0.000 0.468 74 Q N 0.190 120.006 119.800 0.027 0.000 2.135 74 Q HA -0.264 4.075 4.340 -0.001 0.000 0.204 74 Q C 2.088 178.040 176.000 -0.079 0.000 0.981 74 Q CA 1.728 57.537 55.803 0.009 0.000 0.856 74 Q CB -0.282 28.465 28.738 0.015 0.000 0.902 74 Q HN 0.729 nan 8.270 nan 0.000 0.425 75 E N 0.337 120.434 120.200 -0.171 0.000 2.072 75 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 75 E C 1.842 178.217 176.600 -0.375 0.000 0.985 75 E CA 1.538 57.794 56.400 -0.240 0.000 0.801 75 E CB 0.243 29.792 29.700 -0.251 0.000 0.750 75 E HN 0.351 nan 8.360 nan 0.000 0.452 76 V N -1.765 117.779 119.914 -0.617 0.000 3.406 76 V HA 0.027 4.147 4.120 -0.001 0.000 0.263 76 V C 0.241 175.817 176.094 -0.863 0.000 1.172 76 V CA 0.432 62.216 62.300 -0.861 0.000 1.140 76 V CB -0.437 30.604 31.823 -1.304 0.000 0.784 76 V HN 0.156 nan 8.190 nan 0.000 0.467 77 Y N 1.623 121.783 120.300 -0.234 0.000 2.480 77 Y HA 0.459 5.008 4.550 -0.001 0.000 0.356 77 Y C -1.406 174.433 175.900 -0.101 0.000 0.922 77 Y CA -3.046 54.970 58.100 -0.140 0.000 1.146 77 Y CB 0.584 38.986 38.460 -0.097 0.000 1.185 77 Y HN 0.129 nan 8.280 nan 0.000 0.624 78 P HA -0.214 nan 4.420 nan 0.000 0.217 78 P C 0.438 177.745 177.300 0.012 0.000 1.148 78 P CA 1.684 64.774 63.100 -0.017 0.000 0.828 78 P CB 0.523 32.194 31.700 -0.048 0.000 0.783 79 E N -0.734 119.482 120.200 0.026 0.000 2.494 79 E HA 0.134 4.483 4.350 -0.001 0.000 0.193 79 E C 0.585 177.199 176.600 0.023 0.000 1.074 79 E CA -0.008 56.405 56.400 0.021 0.000 0.867 79 E CB -0.045 29.665 29.700 0.018 0.000 0.924 79 E HN 0.365 nan 8.360 nan 0.000 0.502 80 L N 0.694 121.940 121.223 0.037 0.000 2.333 80 L HA 0.297 4.636 4.340 -0.001 0.000 0.269 80 L C 0.153 177.034 176.870 0.017 0.000 1.010 80 L CA -0.743 54.105 54.840 0.013 0.000 0.818 80 L CB 1.958 44.007 42.059 -0.018 0.000 1.306 80 L HN -0.121 nan 8.230 nan 0.000 0.430 81 Q N 3.021 122.826 119.800 0.008 0.000 2.566 81 Q HA 0.380 4.720 4.340 -0.001 0.000 0.221 81 Q C -0.848 175.166 176.000 0.024 0.000 1.195 81 Q CA -0.333 55.480 55.803 0.017 0.000 0.967 81 Q CB 0.434 29.181 28.738 0.014 0.000 1.337 81 Q HN 0.500 nan 8.270 nan 0.000 0.553 82 I N 2.975 123.566 120.570 0.035 0.000 2.396 82 I HA 0.040 4.209 4.170 -0.001 0.000 0.289 82 I C 1.208 177.361 176.117 0.059 0.000 1.056 82 I CA 0.145 61.475 61.300 0.049 0.000 1.365 82 I CB 1.268 39.309 38.000 0.068 0.000 1.407 82 I HN 0.544 nan 8.210 nan 0.000 0.509 83 T N 0.975 115.571 114.554 0.071 0.000 3.084 83 T HA 0.297 4.646 4.350 -0.001 0.000 0.270 83 T C 0.374 175.124 174.700 0.082 0.000 1.008 83 T CA -0.346 61.797 62.100 0.071 0.000 0.900 83 T CB 0.015 68.927 68.868 0.073 0.000 1.084 83 T HN 0.555 nan 8.240 nan 0.000 0.538 84 N N 0.151 118.916 118.700 0.108 0.000 3.501 84 N HA 0.403 5.142 4.740 -0.001 0.000 0.235 84 N C -2.082 173.532 175.510 0.172 0.000 1.442 84 N CA -0.098 53.026 53.050 0.122 0.000 0.872 84 N CB 1.781 40.346 38.487 0.130 0.000 1.414 84 N HN 0.294 nan 8.380 nan 0.000 0.485 85 V N -2.032 118.006 119.914 0.207 0.000 3.114 85 V HA 0.951 5.070 4.120 -0.001 0.000 0.308 85 V C -1.011 175.278 176.094 0.324 0.000 1.168 85 V CA -0.705 61.758 62.300 0.271 0.000 1.015 85 V CB 1.683 33.691 31.823 0.308 0.000 1.050 85 V HN 0.446 nan 8.190 nan 0.000 0.433 86 V N 1.048 121.122 119.914 0.266 0.000 2.950 86 V HA 0.527 4.646 4.120 -0.001 0.000 0.295 86 V C -0.755 175.226 176.094 -0.188 0.000 1.297 86 V CA -0.271 62.107 62.300 0.131 0.000 0.962 86 V CB 2.295 34.229 31.823 0.185 0.000 1.081 86 V HN 1.189 nan 8.190 nan 0.000 0.432 87 E N 3.513 123.362 120.200 -0.584 0.000 2.392 87 E HA 0.553 4.902 4.350 -0.001 0.000 0.264 87 E C 0.473 176.771 176.600 -0.504 0.000 1.024 87 E CA 0.647 56.559 56.400 -0.813 0.000 0.903 87 E CB 0.989 30.155 29.700 -0.889 0.000 0.963 87 E HN 0.996 nan 8.360 nan 0.000 0.432 88 A N 2.676 125.317 122.820 -0.299 0.000 2.346 88 A HA 0.068 4.387 4.320 -0.001 0.000 0.252 88 A C 0.748 178.246 177.584 -0.144 0.000 1.089 88 A CA -0.371 51.572 52.037 -0.157 0.000 0.797 88 A CB 0.268 19.232 19.000 -0.060 0.000 1.047 88 A HN 0.654 nan 8.150 nan 0.000 0.494 89 N N -0.709 117.915 118.700 -0.128 0.000 2.250 89 N HA -0.006 4.734 4.740 -0.001 0.000 0.181 89 N C 0.168 175.665 175.510 -0.022 0.000 1.017 89 N CA 1.047 54.038 53.050 -0.099 0.000 0.866 89 N CB -0.133 38.185 38.487 -0.281 0.000 0.985 89 N HN 0.631 nan 8.380 nan 0.000 0.429 90 Q N 0.057 119.831 119.800 -0.043 0.000 2.377 90 Q HA 0.450 4.790 4.340 -0.001 0.000 0.271 90 Q C -2.439 173.499 176.000 -0.104 0.000 1.077 90 Q CA -2.052 53.732 55.803 -0.032 0.000 0.820 90 Q CB 2.516 31.255 28.738 0.003 0.000 1.347 90 Q HN 0.060 nan 8.270 nan 0.000 0.444 91 P HA 0.190 nan 4.420 nan 0.000 0.272 91 P C -0.890 176.079 177.300 -0.551 0.000 1.240 91 P CA -0.204 62.582 63.100 -0.524 0.000 0.791 91 P CB 0.868 31.992 31.700 -0.961 0.000 0.978 92 V N 0.373 120.037 119.914 -0.417 0.000 2.962 92 V HA 0.345 4.464 4.120 -0.001 0.000 0.313 92 V C 0.233 176.367 176.094 0.067 0.000 1.099 92 V CA -0.570 61.693 62.300 -0.061 0.000 0.971 92 V CB 2.129 34.021 31.823 0.115 0.000 1.028 92 V HN 0.491 nan 8.190 nan 0.000 0.430 93 T N 4.380 119.110 114.554 0.294 0.000 2.728 93 T HA 0.610 4.959 4.350 -0.001 0.000 0.296 93 T C -0.305 174.485 174.700 0.150 0.000 0.940 93 T CA 0.168 62.462 62.100 0.323 0.000 1.013 93 T CB -0.062 68.991 68.868 0.309 0.000 0.912 93 T HN 0.375 nan 8.240 nan 0.000 0.484 94 I N 3.893 124.529 120.570 0.111 0.000 2.382 94 I HA 0.296 4.465 4.170 -0.001 0.000 0.286 94 I C 0.394 176.549 176.117 0.064 0.000 1.002 94 I CA -0.834 60.433 61.300 -0.055 0.000 1.135 94 I CB 1.687 39.468 38.000 -0.365 0.000 1.288 94 I HN 0.440 nan 8.210 nan 0.000 0.448 95 Q N 4.077 123.864 119.800 -0.021 0.000 2.260 95 Q HA 0.314 4.653 4.340 -0.001 0.000 0.238 95 Q C -0.374 175.572 176.000 -0.089 0.000 0.948 95 Q CA -0.652 55.141 55.803 -0.018 0.000 0.895 95 Q CB 0.610 29.347 28.738 -0.002 0.000 1.218 95 Q HN 0.548 nan 8.270 nan 0.000 0.470 96 N N 0.320 118.986 118.700 -0.057 0.000 2.586 96 N HA -0.206 4.534 4.740 -0.001 0.000 0.282 96 N C -1.749 173.703 175.510 -0.096 0.000 1.171 96 N CA 0.410 53.414 53.050 -0.077 0.000 0.733 96 N CB -0.770 37.672 38.487 -0.075 0.000 0.910 96 N HN 0.365 nan 8.380 nan 0.000 0.548 97 W N 0.582 121.700 121.300 -0.303 0.000 2.183 97 W HA 0.539 5.198 4.660 -0.001 0.000 0.348 97 W C 0.657 177.087 176.519 -0.148 0.000 1.257 97 W CA -0.513 56.694 57.345 -0.230 0.000 1.324 97 W CB 0.594 29.871 29.460 -0.305 0.000 1.144 97 W HN 0.257 nan 8.180 nan 0.000 0.622 98 c N 1.005 119.690 118.600 0.141 0.000 2.562 98 c HA 0.563 5.132 4.570 -0.001 0.000 0.332 98 c C 0.083 174.243 174.090 0.116 0.000 1.201 98 c CA -1.264 55.115 56.329 0.083 0.000 1.803 98 c CB 1.335 43.871 42.510 0.044 0.000 2.328 98 c HN 0.490 nan 8.230 nan 0.000 0.500 99 K N 0.524 120.971 120.400 0.078 0.000 2.123 99 K HA 0.429 4.748 4.320 -0.001 0.000 0.248 99 K C 0.101 176.739 176.600 0.064 0.000 0.969 99 K CA -0.587 55.747 56.287 0.078 0.000 0.882 99 K CB 0.788 33.324 32.500 0.060 0.000 1.080 99 K HN 0.601 nan 8.250 nan 0.000 0.441 100 R N 0.339 120.876 120.500 0.061 0.000 2.505 100 R HA -0.200 4.140 4.340 -0.001 0.000 0.274 100 R C 0.653 176.978 176.300 0.040 0.000 0.955 100 R CA 1.895 58.025 56.100 0.050 0.000 1.109 100 R CB -0.305 30.020 30.300 0.041 0.000 0.890 100 R HN 0.938 nan 8.270 nan 0.000 0.415 101 G N 3.365 112.188 108.800 0.038 0.000 2.241 101 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.244 101 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.244 101 G C 0.183 175.100 174.900 0.028 0.000 0.998 101 G CA 0.233 45.351 45.100 0.030 0.000 0.621 101 G HN 0.798 nan 8.290 nan 0.000 0.519 102 R N -1.337 119.182 120.500 0.032 0.000 3.416 102 R HA -0.221 4.118 4.340 -0.001 0.000 0.263 102 R C 1.361 177.672 176.300 0.018 0.000 1.053 102 R CA 1.437 57.552 56.100 0.025 0.000 0.705 102 R CB -1.009 29.305 30.300 0.024 0.000 1.124 102 R HN 0.473 nan 8.270 nan 0.000 0.444 103 K N 0.270 120.681 120.400 0.019 0.000 2.276 103 K HA 0.122 4.441 4.320 -0.001 0.000 0.198 103 K C 0.380 176.988 176.600 0.012 0.000 1.052 103 K CA 0.980 57.276 56.287 0.015 0.000 0.984 103 K CB 0.523 33.032 32.500 0.016 0.000 0.836 103 K HN 0.247 nan 8.250 nan 0.000 0.490 104 Q N -0.504 119.305 119.800 0.015 0.000 2.413 104 Q HA 0.260 4.599 4.340 -0.001 0.000 0.258 104 Q C -0.834 175.169 176.000 0.006 0.000 1.037 104 Q CA -0.349 55.460 55.803 0.011 0.000 0.764 104 Q CB 1.559 30.307 28.738 0.016 0.000 1.217 104 Q HN 0.137 nan 8.270 nan 0.000 0.490 105 c N 2.206 120.803 118.600 -0.006 0.000 3.240 105 c HA 0.219 4.789 4.570 -0.001 0.000 0.271 105 c C 0.227 174.295 174.090 -0.038 0.000 1.534 105 c CA -0.464 55.855 56.329 -0.017 0.000 1.796 105 c CB -0.205 42.293 42.510 -0.019 0.000 2.892 105 c HN 0.582 nan 8.230 nan 0.000 0.566 106 K N 2.624 123.002 120.400 -0.038 0.000 2.267 106 K HA 0.493 4.812 4.320 -0.001 0.000 0.282 106 K C 0.299 176.841 176.600 -0.096 0.000 1.078 106 K CA 0.502 56.761 56.287 -0.047 0.000 0.903 106 K CB 0.913 33.401 32.500 -0.020 0.000 1.111 106 K HN 0.548 nan 8.250 nan 0.000 0.475 107 T N -1.512 112.948 114.554 -0.156 0.000 2.731 107 T HA 0.222 4.572 4.350 -0.001 0.000 0.300 107 T C -0.665 173.846 174.700 -0.315 0.000 1.283 107 T CA -1.085 60.791 62.100 -0.374 0.000 1.005 107 T CB 0.755 69.265 68.868 -0.597 0.000 1.420 107 T HN 0.542 nan 8.240 nan 0.000 0.503 108 H N 0.280 119.307 119.070 -0.072 0.000 2.848 108 H HA 0.370 4.925 4.556 -0.001 0.000 0.317 108 H C -2.728 172.497 175.328 -0.172 0.000 1.046 108 H CA -1.990 54.028 56.048 -0.050 0.000 1.470 108 H CB -0.626 29.159 29.762 0.037 0.000 1.483 108 H HN 0.373 nan 8.280 nan 0.000 0.548 109 P HA 0.040 nan 4.420 nan 0.000 0.267 109 P C -0.331 177.035 177.300 0.110 0.000 1.201 109 P CA 0.563 63.665 63.100 0.003 0.000 0.775 109 P CB 0.533 32.279 31.700 0.077 0.000 0.854 110 H N -0.006 119.058 119.070 -0.010 0.000 2.717 110 H HA 0.366 4.921 4.556 -0.001 0.000 0.366 110 H C -1.049 174.383 175.328 0.174 0.000 1.132 110 H CA -0.772 55.216 56.048 -0.101 0.000 1.180 110 H CB 1.449 30.784 29.762 -0.713 0.000 1.678 110 H HN 0.342 nan 8.280 nan 0.000 0.537 111 F N 4.152 124.187 119.950 0.142 0.000 2.350 111 F HA 0.325 4.851 4.527 -0.001 0.000 0.365 111 F C -0.217 175.668 175.800 0.142 0.000 1.122 111 F CA -0.685 57.388 58.000 0.122 0.000 1.139 111 F CB 0.315 39.368 39.000 0.089 0.000 1.220 111 F HN 0.262 nan 8.300 nan 0.000 0.499 112 V N 4.231 124.134 119.914 -0.018 0.000 2.962 112 V HA 0.564 4.684 4.120 -0.001 0.000 0.313 112 V C -0.543 175.490 176.094 -0.102 0.000 1.099 112 V CA -1.069 61.237 62.300 0.010 0.000 0.971 112 V CB 2.105 34.045 31.823 0.194 0.000 1.028 112 V HN 0.538 nan 8.190 nan 0.000 0.430 113 I N 3.947 124.494 120.570 -0.038 0.000 2.297 113 I HA 0.415 4.585 4.170 -0.001 0.000 0.291 113 I C -2.117 174.026 176.117 0.043 0.000 1.033 113 I CA -1.636 59.633 61.300 -0.051 0.000 1.253 113 I CB 1.496 39.459 38.000 -0.062 0.000 1.396 113 I HN 0.526 nan 8.210 nan 0.000 0.476 114 P HA 0.088 nan 4.420 nan 0.000 0.271 114 P C -1.345 176.043 177.300 0.147 0.000 1.244 114 P CA 0.013 63.249 63.100 0.226 0.000 0.793 114 P CB 0.406 32.313 31.700 0.346 0.000 0.984 115 Y N -0.034 120.375 120.300 0.181 0.000 2.341 115 Y HA 0.386 4.935 4.550 -0.001 0.000 0.338 115 Y C 0.807 176.803 175.900 0.159 0.000 0.965 115 Y CA -0.445 57.739 58.100 0.140 0.000 1.108 115 Y CB 1.525 40.077 38.460 0.153 0.000 1.180 115 Y HN 0.081 nan 8.280 nan 0.000 0.458 116 R N 2.183 122.790 120.500 0.178 0.000 2.340 116 R HA 0.360 4.700 4.340 -0.001 0.000 0.300 116 R C -1.034 175.372 176.300 0.177 0.000 1.069 116 R CA -0.370 55.815 56.100 0.141 0.000 0.984 116 R CB 0.438 30.778 30.300 0.067 0.000 1.003 116 R HN 0.602 nan 8.270 nan 0.000 0.459 117 c N 5.771 124.451 118.600 0.133 0.000 2.289 117 c HA 0.244 4.813 4.570 -0.001 0.000 0.340 117 c C 0.557 174.681 174.090 0.057 0.000 1.152 117 c CA -0.770 55.629 56.329 0.116 0.000 1.650 117 c CB -1.127 41.428 42.510 0.076 0.000 2.203 117 c HN 0.631 nan 8.230 nan 0.000 0.511 118 L N 4.500 125.794 121.223 0.118 0.000 2.360 118 L HA 0.380 4.719 4.340 -0.001 0.000 0.276 118 L C 0.091 177.009 176.870 0.080 0.000 1.121 118 L CA -0.010 54.902 54.840 0.121 0.000 0.845 118 L CB 0.244 42.452 42.059 0.248 0.000 1.143 118 L HN 0.394 nan 8.230 nan 0.000 0.452 119 V N 2.111 122.044 119.914 0.031 0.000 2.532 119 V HA 0.712 4.831 4.120 -0.001 0.000 0.295 119 V C 0.988 177.098 176.094 0.027 0.000 1.041 119 V CA -0.022 62.284 62.300 0.010 0.000 0.926 119 V CB 0.783 32.582 31.823 -0.041 0.000 0.992 119 V HN 1.056 nan 8.190 nan 0.000 0.457 120 G N 3.227 112.045 108.800 0.030 0.000 2.614 120 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.303 120 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.303 120 G C 0.080 175.017 174.900 0.062 0.000 1.270 120 G CA 0.662 45.782 45.100 0.033 0.000 0.988 120 G HN 0.936 nan 8.290 nan 0.000 0.551 121 E N 0.058 120.286 120.200 0.047 0.000 2.289 121 E HA 0.422 4.771 4.350 -0.001 0.000 0.278 121 E C -0.369 176.283 176.600 0.087 0.000 1.032 121 E CA -0.623 55.821 56.400 0.074 0.000 0.854 121 E CB 0.418 30.144 29.700 0.042 0.000 1.046 121 E HN 0.365 nan 8.360 nan 0.000 0.409 122 F N 4.560 124.531 119.950 0.034 0.000 2.495 122 F HA 0.217 4.743 4.527 -0.001 0.000 0.365 122 F C -0.762 175.059 175.800 0.035 0.000 1.090 122 F CA -0.098 57.932 58.000 0.049 0.000 1.235 122 F CB 0.579 39.632 39.000 0.088 0.000 1.119 122 F HN 0.092 nan 8.300 nan 0.000 0.562 123 V N 4.873 124.267 119.914 -0.866 0.000 2.760 123 V HA 0.260 4.379 4.120 -0.001 0.000 0.309 123 V C -0.453 175.166 176.094 -0.792 0.000 1.077 123 V CA -1.173 60.799 62.300 -0.546 0.000 0.910 123 V CB 1.913 33.564 31.823 -0.285 0.000 1.008 123 V HN 0.830 nan 8.190 nan 0.000 0.424 124 S N 2.827 118.316 115.700 -0.352 0.000 2.558 124 S HA 0.062 4.532 4.470 -0.001 0.000 0.291 124 S C -0.055 174.440 174.600 -0.175 0.000 1.306 124 S CA -0.216 57.887 58.200 -0.162 0.000 1.056 124 S CB 0.088 63.300 63.200 0.021 0.000 0.836 124 S HN 0.742 nan 8.310 nan 0.000 0.504 125 D N 1.398 121.729 120.400 -0.114 0.000 2.378 125 D HA 0.350 4.990 4.640 -0.001 0.000 0.238 125 D C 0.182 176.451 176.300 -0.051 0.000 1.180 125 D CA 0.125 54.069 54.000 -0.093 0.000 0.895 125 D CB 0.532 41.294 40.800 -0.064 0.000 1.192 125 D HN 0.617 nan 8.370 nan 0.000 0.438 126 A N 2.120 124.902 122.820 -0.064 0.000 2.289 126 A HA 0.489 4.808 4.320 -0.001 0.000 0.298 126 A C -0.187 177.381 177.584 -0.027 0.000 1.208 126 A CA -0.535 51.463 52.037 -0.064 0.000 0.845 126 A CB 0.190 19.142 19.000 -0.081 0.000 1.125 126 A HN 0.479 nan 8.150 nan 0.000 0.517 127 L N 2.748 123.969 121.223 -0.003 0.000 2.317 127 L HA 0.389 4.729 4.340 -0.001 0.000 0.281 127 L C -0.561 176.330 176.870 0.036 0.000 1.024 127 L CA -1.011 53.872 54.840 0.070 0.000 0.810 127 L CB 1.572 43.778 42.059 0.245 0.000 1.240 127 L HN 0.592 nan 8.230 nan 0.000 0.427 128 L N 3.962 125.226 121.223 0.069 0.000 2.290 128 L HA 0.298 4.637 4.340 -0.001 0.000 0.284 128 L C -0.261 176.673 176.870 0.107 0.000 1.078 128 L CA 0.056 54.932 54.840 0.060 0.000 0.815 128 L CB 1.437 43.538 42.059 0.069 0.000 1.162 128 L HN 0.250 nan 8.230 nan 0.000 0.435 129 V N 7.811 127.763 119.914 0.064 0.000 2.288 129 V HA 0.351 4.471 4.120 -0.001 0.000 0.266 129 V C -1.636 174.477 176.094 0.031 0.000 1.048 129 V CA -1.257 61.090 62.300 0.080 0.000 0.842 129 V CB 0.337 32.205 31.823 0.075 0.000 1.064 129 V HN 0.767 nan 8.190 nan 0.000 0.472 130 P HA 0.112 nan 4.420 nan 0.000 0.273 130 P C -0.330 176.951 177.300 -0.033 0.000 1.250 130 P CA -0.367 62.711 63.100 -0.037 0.000 0.793 130 P CB 0.720 32.348 31.700 -0.119 0.000 1.011 131 D N 0.361 120.743 120.400 -0.031 0.000 2.531 131 D HA -0.066 4.573 4.640 -0.001 0.000 0.239 131 D C 0.559 176.846 176.300 -0.022 0.000 1.144 131 D CA 0.773 54.760 54.000 -0.021 0.000 0.869 131 D CB 0.032 40.822 40.800 -0.018 0.000 1.160 131 D HN 0.404 nan 8.370 nan 0.000 0.484 132 K N 0.372 120.766 120.400 -0.009 0.000 3.553 132 K HA -0.174 4.145 4.320 -0.001 0.000 0.303 132 K C -0.164 176.436 176.600 0.001 0.000 1.327 132 K CA 1.024 57.309 56.287 -0.004 0.000 0.983 132 K CB -2.143 30.353 32.500 -0.007 0.000 1.275 132 K HN 0.470 nan 8.250 nan 0.000 0.453 133 c N 1.005 119.605 118.600 0.001 0.000 2.325 133 c HA 0.562 5.131 4.570 -0.001 0.000 0.370 133 c C 0.470 174.583 174.090 0.039 0.000 1.217 133 c CA -0.737 55.603 56.329 0.018 0.000 2.254 133 c CB 1.093 43.610 42.510 0.011 0.000 2.282 133 c HN 0.205 nan 8.230 nan 0.000 0.564 134 K N -0.010 120.420 120.400 0.049 0.000 2.385 134 K HA 0.530 4.849 4.320 -0.001 0.000 0.248 134 K C -1.351 175.286 176.600 0.062 0.000 0.955 134 K CA -0.275 56.044 56.287 0.053 0.000 0.816 134 K CB 1.969 34.478 32.500 0.015 0.000 1.250 134 K HN 0.596 nan 8.250 nan 0.000 0.434 135 F N 3.561 123.468 119.950 -0.071 0.000 2.405 135 F HA 0.478 5.004 4.527 -0.001 0.000 0.355 135 F C -1.227 174.456 175.800 -0.195 0.000 1.121 135 F CA -0.505 57.431 58.000 -0.107 0.000 1.112 135 F CB 0.458 39.431 39.000 -0.045 0.000 1.126 135 F HN 0.262 nan 8.300 nan 0.000 0.481 136 L N 6.124 126.682 121.223 -1.108 0.000 2.350 136 L HA 0.587 4.926 4.340 -0.001 0.000 0.260 136 L C -0.940 175.155 176.870 -1.291 0.000 1.015 136 L CA -0.947 53.230 54.840 -1.104 0.000 0.821 136 L CB 2.420 43.809 42.059 -1.115 0.000 1.370 136 L HN 0.621 nan 8.230 nan 0.000 0.416 137 H N 0.490 119.137 119.070 -0.705 0.000 2.996 137 H HA 0.495 5.050 4.556 -0.001 0.000 0.368 137 H C -1.969 173.325 175.328 -0.057 0.000 1.185 137 H CA -0.874 54.969 56.048 -0.342 0.000 1.160 137 H CB 2.303 31.915 29.762 -0.249 0.000 1.820 137 H HN 0.619 nan 8.280 nan 0.000 0.547 138 Q N 2.009 121.891 119.800 0.137 0.000 2.305 138 Q HA 0.249 4.588 4.340 -0.001 0.000 0.271 138 Q C -1.483 174.544 176.000 0.045 0.000 1.046 138 Q CA -0.761 55.112 55.803 0.117 0.000 0.798 138 Q CB 2.288 31.165 28.738 0.231 0.000 1.286 138 Q HN 0.809 nan 8.270 nan 0.000 0.435 139 E N 4.204 124.452 120.200 0.080 0.000 2.263 139 E HA 0.432 4.781 4.350 -0.001 0.000 0.268 139 E C -1.206 175.467 176.600 0.121 0.000 0.884 139 E CA -0.858 55.562 56.400 0.035 0.000 0.766 139 E CB 1.655 31.383 29.700 0.045 0.000 1.196 139 E HN 0.547 nan 8.360 nan 0.000 0.416 140 R N 3.687 124.299 120.500 0.188 0.000 2.310 140 R HA 0.300 4.640 4.340 -0.001 0.000 0.316 140 R C 0.680 177.080 176.300 0.166 0.000 1.004 140 R CA -0.793 55.431 56.100 0.207 0.000 0.900 140 R CB 0.958 31.438 30.300 0.299 0.000 1.152 140 R HN 0.504 nan 8.270 nan 0.000 0.513 141 M N 1.395 121.061 119.600 0.110 0.000 2.629 141 M HA -0.102 4.377 4.480 -0.001 0.000 0.257 141 M C 0.837 177.183 176.300 0.077 0.000 1.071 141 M CA 1.277 56.628 55.300 0.085 0.000 1.077 141 M CB -0.798 31.840 32.600 0.063 0.000 1.423 141 M HN 0.414 nan 8.290 nan 0.000 0.508 142 D N -0.934 119.517 120.400 0.084 0.000 2.360 142 D HA 0.113 4.752 4.640 -0.001 0.000 0.210 142 D C 0.606 176.942 176.300 0.060 0.000 1.047 142 D CA 0.013 54.049 54.000 0.061 0.000 0.854 142 D CB 0.168 40.998 40.800 0.051 0.000 0.936 142 D HN 0.171 nan 8.370 nan 0.000 0.514 143 V N -0.384 119.588 119.914 0.097 0.000 2.815 143 V HA 0.561 4.680 4.120 -0.001 0.000 0.314 143 V C -1.255 174.908 176.094 0.115 0.000 1.064 143 V CA -1.044 61.301 62.300 0.076 0.000 0.952 143 V CB 2.134 33.996 31.823 0.065 0.000 1.020 143 V HN 0.331 nan 8.190 nan 0.000 0.439 144 c N 6.263 124.891 118.600 0.046 0.000 2.978 144 c HA 0.615 5.184 4.570 -0.001 0.000 0.274 144 c C -0.337 173.758 174.090 0.008 0.000 1.087 144 c CA -0.607 55.763 56.329 0.069 0.000 1.453 144 c CB -0.692 41.827 42.510 0.015 0.000 1.838 144 c HN 0.974 nan 8.230 nan 0.000 0.470 145 E N 1.161 121.391 120.200 0.050 0.000 2.302 145 E HA 0.379 4.728 4.350 -0.001 0.000 0.255 145 E C 0.382 177.048 176.600 0.110 0.000 1.099 145 E CA -0.151 56.148 56.400 -0.169 0.000 0.929 145 E CB 1.265 30.415 29.700 -0.916 0.000 1.203 145 E HN 0.617 nan 8.360 nan 0.000 0.459 146 T N -0.978 113.609 114.554 0.055 0.000 2.788 146 T HA -0.004 4.345 4.350 -0.001 0.000 0.280 146 T C 1.273 176.248 174.700 0.459 0.000 0.984 146 T CA -0.170 62.081 62.100 0.251 0.000 0.972 146 T CB 0.412 69.380 68.868 0.167 0.000 1.039 146 T HN 0.483 nan 8.240 nan 0.000 0.530 147 H N 1.005 120.324 119.070 0.414 0.000 2.326 147 H HA -0.051 4.504 4.556 -0.001 0.000 0.301 147 H C 2.119 177.644 175.328 0.329 0.000 1.081 147 H CA 2.072 58.371 56.048 0.417 0.000 1.334 147 H CB -0.157 29.791 29.762 0.311 0.000 1.385 147 H HN 0.466 nan 8.280 nan 0.000 0.504 148 L N 0.897 122.300 121.223 0.299 0.000 2.043 148 L HA -0.219 4.120 4.340 -0.001 0.000 0.212 148 L C 2.684 179.560 176.870 0.010 0.000 1.075 148 L CA 2.426 57.354 54.840 0.148 0.000 0.752 148 L CB -0.928 41.209 42.059 0.131 0.000 0.891 148 L HN 0.368 nan 8.230 nan 0.000 0.432 149 H N -1.834 117.174 119.070 -0.103 0.000 2.290 149 H HA -0.254 4.302 4.556 -0.001 0.000 0.298 149 H C 1.881 177.022 175.328 -0.312 0.000 1.087 149 H CA 2.569 58.444 56.048 -0.288 0.000 1.291 149 H CB -0.499 28.979 29.762 -0.474 0.000 1.369 149 H HN 0.499 nan 8.280 nan 0.000 0.492 150 W N -0.271 121.071 121.300 0.069 0.000 2.402 150 W HA -0.130 4.529 4.660 -0.001 0.000 0.286 150 W C 2.735 179.100 176.519 -0.257 0.000 1.221 150 W CA 1.140 58.456 57.345 -0.047 0.000 1.257 150 W CB -0.332 29.161 29.460 0.055 0.000 1.120 150 W HN 0.438 nan 8.180 nan 0.000 0.551 151 H N -0.460 118.448 119.070 -0.270 0.000 2.353 151 H HA -0.159 4.397 4.556 -0.001 0.000 0.300 151 H C 1.897 176.914 175.328 -0.518 0.000 1.090 151 H CA 1.793 57.438 56.048 -0.671 0.000 1.327 151 H CB 0.070 29.495 29.762 -0.562 0.000 1.383 151 H HN -0.091 nan 8.280 nan 0.000 0.508 152 T N 0.455 114.788 114.554 -0.368 0.000 2.708 152 T HA -0.121 4.228 4.350 -0.001 0.000 0.266 152 T C 2.197 176.673 174.700 -0.373 0.000 1.037 152 T CA 1.235 63.082 62.100 -0.421 0.000 1.146 152 T CB -0.394 68.233 68.868 -0.403 0.000 0.865 152 T HN 0.158 nan 8.240 nan 0.000 0.435 153 V N 1.716 121.401 119.914 -0.381 0.000 2.469 153 V HA -0.193 3.926 4.120 -0.001 0.000 0.251 153 V C 2.805 178.671 176.094 -0.379 0.000 1.064 153 V CA 1.691 63.810 62.300 -0.300 0.000 1.066 153 V CB -1.185 30.564 31.823 -0.123 0.000 0.667 153 V HN 0.545 nan 8.190 nan 0.000 0.461 154 A N -0.398 122.102 122.820 -0.533 0.000 1.874 154 A HA -0.176 4.143 4.320 -0.001 0.000 0.214 154 A C 2.332 179.529 177.584 -0.644 0.000 1.189 154 A CA 1.792 53.199 52.037 -1.049 0.000 0.615 154 A CB -0.431 17.984 19.000 -0.975 0.000 0.830 154 A HN 0.471 nan 8.150 nan 0.000 0.443 155 K N -0.222 119.955 120.400 -0.372 0.000 2.032 155 K HA -0.233 4.086 4.320 -0.001 0.000 0.209 155 K C 2.109 178.606 176.600 -0.171 0.000 1.048 155 K CA 1.878 58.041 56.287 -0.206 0.000 0.927 155 K CB -0.159 32.226 32.500 -0.192 0.000 0.712 155 K HN 0.638 nan 8.250 nan 0.000 0.441 156 E N -0.574 119.505 120.200 -0.202 0.000 2.110 156 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 156 E C 1.516 178.056 176.600 -0.099 0.000 0.988 156 E CA 1.639 57.954 56.400 -0.142 0.000 0.804 156 E CB 0.052 29.658 29.700 -0.158 0.000 0.745 156 E HN 0.231 nan 8.360 nan 0.000 0.458 157 T N -0.169 114.307 114.554 -0.130 0.000 2.833 157 T HA -0.144 4.205 4.350 -0.001 0.000 0.269 157 T C 1.850 176.589 174.700 0.065 0.000 1.054 157 T CA 1.176 63.266 62.100 -0.017 0.000 1.135 157 T CB -0.298 68.591 68.868 0.036 0.000 0.869 157 T HN 0.347 nan 8.240 nan 0.000 0.466 158 c N 0.807 119.438 118.600 0.053 0.000 2.457 158 c HA 0.051 4.621 4.570 -0.001 0.000 0.278 158 c C 3.190 177.309 174.090 0.048 0.000 1.309 158 c CA 0.310 56.702 56.329 0.106 0.000 1.735 158 c CB -1.068 41.516 42.510 0.124 0.000 1.992 158 c HN 0.497 nan 8.230 nan 0.000 0.493 159 S N 0.671 116.376 115.700 0.009 0.000 2.348 159 S HA -0.188 4.281 4.470 -0.001 0.000 0.221 159 S C 1.672 176.274 174.600 0.004 0.000 1.033 159 S CA 1.402 59.602 58.200 0.000 0.000 1.010 159 S CB -0.368 62.818 63.200 -0.024 0.000 0.891 159 S HN 0.664 nan 8.310 nan 0.000 0.442 160 E N 0.615 120.815 120.200 -0.000 0.000 2.284 160 E HA -0.151 4.199 4.350 -0.001 0.000 0.200 160 E C 1.086 177.694 176.600 0.014 0.000 1.008 160 E CA 0.884 57.286 56.400 0.003 0.000 0.829 160 E CB -0.014 29.687 29.700 0.002 0.000 0.744 160 E HN 0.380 nan 8.360 nan 0.000 0.491 161 K N 0.015 120.430 120.400 0.025 0.000 2.498 161 K HA 0.173 4.493 4.320 -0.001 0.000 0.207 161 K C -0.154 176.461 176.600 0.025 0.000 1.033 161 K CA -0.024 56.279 56.287 0.027 0.000 1.138 161 K CB 0.895 33.417 32.500 0.037 0.000 0.860 161 K HN -0.122 nan 8.250 nan 0.000 0.490 162 S N 1.263 116.975 115.700 0.021 0.000 3.631 162 S HA -0.156 4.313 4.470 -0.001 0.000 0.366 162 S C 0.145 174.762 174.600 0.027 0.000 0.993 162 S CA 1.232 59.444 58.200 0.020 0.000 1.167 162 S CB -1.684 61.525 63.200 0.015 0.000 0.909 162 S HN 0.708 nan 8.310 nan 0.000 0.478 163 T N -1.672 112.905 114.554 0.038 0.000 2.831 163 T HA 0.717 5.066 4.350 -0.001 0.000 0.287 163 T C -0.735 174.001 174.700 0.060 0.000 1.070 163 T CA -0.928 61.202 62.100 0.050 0.000 1.010 163 T CB 1.766 70.671 68.868 0.061 0.000 1.264 163 T HN 0.198 nan 8.240 nan 0.000 0.532 164 N N -0.349 118.398 118.700 0.077 0.000 2.314 164 N HA 0.516 5.255 4.740 -0.001 0.000 0.304 164 N C -1.279 174.313 175.510 0.137 0.000 1.073 164 N CA -0.932 52.173 53.050 0.092 0.000 0.822 164 N CB 1.304 39.846 38.487 0.091 0.000 1.280 164 N HN 0.735 nan 8.380 nan 0.000 0.489 165 L N 3.266 124.566 121.223 0.129 0.000 2.433 165 L HA 0.235 4.574 4.340 -0.001 0.000 0.275 165 L C 0.732 177.732 176.870 0.217 0.000 1.128 165 L CA 0.567 55.507 54.840 0.167 0.000 0.875 165 L CB 0.044 42.151 42.059 0.080 0.000 1.171 165 L HN 0.829 nan 8.230 nan 0.000 0.463 166 H N 2.398 121.562 119.070 0.157 0.000 2.476 166 H HA 0.300 4.855 4.556 -0.001 0.000 0.292 166 H C -0.335 175.090 175.328 0.161 0.000 1.019 166 H CA 0.873 57.005 56.048 0.139 0.000 1.330 166 H CB 0.560 30.393 29.762 0.117 0.000 1.451 166 H HN 0.776 nan 8.280 nan 0.000 0.535 167 D N -1.784 118.715 120.400 0.164 0.000 2.653 167 D HA 0.226 4.866 4.640 -0.001 0.000 0.258 167 D C -1.677 174.814 176.300 0.318 0.000 1.252 167 D CA -0.454 53.617 54.000 0.117 0.000 0.777 167 D CB 1.155 41.963 40.800 0.013 0.000 1.339 167 D HN 0.125 nan 8.370 nan 0.000 0.422 168 Y N -1.094 119.225 120.300 0.032 0.000 2.713 168 Y HA 0.802 5.351 4.550 -0.001 0.000 0.335 168 Y C -0.796 175.123 175.900 0.032 0.000 1.222 168 Y CA -1.008 57.136 58.100 0.074 0.000 1.061 168 Y CB 0.997 39.475 38.460 0.029 0.000 1.314 168 Y HN 0.525 nan 8.280 nan 0.000 0.453 169 G N 1.440 110.278 108.800 0.064 0.000 2.704 169 G HA2 0.558 4.517 3.960 -0.001 0.000 0.293 169 G HA3 0.558 4.517 3.960 -0.001 0.000 0.293 169 G C -1.575 173.327 174.900 0.005 0.000 1.421 169 G CA -1.412 43.659 45.100 -0.048 0.000 0.870 169 G HN 0.514 nan 8.290 nan 0.000 0.492 170 M N 0.347 119.876 119.600 -0.117 0.000 2.228 170 M HA 0.514 4.993 4.480 -0.001 0.000 0.326 170 M C -0.170 176.086 176.300 -0.074 0.000 1.122 170 M CA -0.160 54.937 55.300 -0.339 0.000 1.161 170 M CB 0.758 32.604 32.600 -1.258 0.000 1.437 170 M HN 0.287 nan 8.290 nan 0.000 0.465 171 L N 1.301 122.445 121.223 -0.133 0.000 2.350 171 L HA 0.517 4.856 4.340 -0.001 0.000 0.260 171 L C -0.247 176.646 176.870 0.038 0.000 1.015 171 L CA -1.199 53.665 54.840 0.040 0.000 0.821 171 L CB 1.821 43.859 42.059 -0.035 0.000 1.370 171 L HN 0.598 nan 8.230 nan 0.000 0.416 172 L N 1.617 122.892 121.223 0.087 0.000 3.844 172 L HA -0.151 4.188 4.340 -0.001 0.000 0.580 172 L C -2.190 174.668 176.870 -0.020 0.000 1.156 172 L CA -0.614 54.249 54.840 0.038 0.000 0.848 172 L CB -1.486 40.590 42.059 0.028 0.000 1.283 172 L HN 0.390 nan 8.230 nan 0.000 0.803 173 P HA 0.030 nan 4.420 nan 0.000 0.268 173 P C 0.571 177.726 177.300 -0.241 0.000 1.205 173 P CA -0.063 62.816 63.100 -0.369 0.000 0.771 173 P CB 1.132 32.517 31.700 -0.524 0.000 0.858 174 c N 0.886 119.316 118.600 -0.282 0.000 3.657 174 c HA 0.758 5.327 4.570 -0.001 0.000 0.291 174 c C 0.615 174.610 174.090 -0.158 0.000 1.572 174 c CA -0.014 56.227 56.329 -0.148 0.000 1.818 174 c CB -0.125 42.344 42.510 -0.067 0.000 2.903 174 c HN 0.705 nan 8.230 nan 0.000 0.632 175 G N 0.729 109.383 108.800 -0.243 0.000 2.349 175 G HA2 0.488 4.448 3.960 -0.001 0.000 0.294 175 G HA3 0.488 4.448 3.960 -0.001 0.000 0.294 175 G C -1.699 173.075 174.900 -0.210 0.000 1.380 175 G CA -0.801 44.194 45.100 -0.174 0.000 0.811 175 G HN 0.052 nan 8.290 nan 0.000 0.519 176 I N 1.902 122.405 120.570 -0.111 0.000 2.578 176 I HA 0.211 4.380 4.170 -0.001 0.000 0.286 176 I C 0.849 176.924 176.117 -0.071 0.000 1.126 176 I CA 0.505 61.764 61.300 -0.067 0.000 1.380 176 I CB 0.504 38.501 38.000 -0.004 0.000 1.408 176 I HN 0.596 nan 8.210 nan 0.000 0.532 177 D N 4.111 124.446 120.400 -0.109 0.000 2.746 177 D HA -0.193 4.446 4.640 -0.001 0.000 0.236 177 D C -0.488 175.731 176.300 -0.136 0.000 1.129 177 D CA 0.800 54.812 54.000 0.019 0.000 0.691 177 D CB -0.281 40.653 40.800 0.223 0.000 1.077 177 D HN 0.356 nan 8.370 nan 0.000 0.432 178 K N 0.449 120.448 120.400 -0.668 0.000 2.443 178 K HA 0.547 4.866 4.320 -0.001 0.000 0.252 178 K C -0.312 175.760 176.600 -0.881 0.000 0.933 178 K CA -0.461 55.566 56.287 -0.433 0.000 0.792 178 K CB 1.213 33.594 32.500 -0.198 0.000 1.185 178 K HN -0.039 nan 8.250 nan 0.000 0.425 179 F N 0.180 120.254 119.950 0.207 0.000 2.603 179 F HA 0.493 5.019 4.527 -0.001 0.000 0.317 179 F C 1.381 177.341 175.800 0.267 0.000 1.066 179 F CA -0.979 57.085 58.000 0.106 0.000 0.941 179 F CB 1.566 40.535 39.000 -0.051 0.000 1.291 179 F HN 0.260 nan 8.300 nan 0.000 0.472 180 R N 0.386 121.003 120.500 0.196 0.000 2.393 180 R HA 0.466 4.805 4.340 -0.001 0.000 0.244 180 R C 0.136 176.325 176.300 -0.185 0.000 0.920 180 R CA -0.049 56.170 56.100 0.197 0.000 1.076 180 R CB 0.514 30.882 30.300 0.113 0.000 1.119 180 R HN 0.846 nan 8.270 nan 0.000 0.524 181 G N -0.507 107.774 108.800 -0.865 0.000 2.548 181 G HA2 0.418 4.377 3.960 -0.001 0.000 0.301 181 G HA3 0.418 4.377 3.960 -0.001 0.000 0.301 181 G C -1.953 172.196 174.900 -1.251 0.000 1.349 181 G CA -0.362 43.986 45.100 -1.252 0.000 0.792 181 G HN -0.043 nan 8.290 nan 0.000 0.481 182 V N -0.289 119.260 119.914 -0.610 0.000 3.048 182 V HA 0.768 4.887 4.120 -0.001 0.000 0.303 182 V C -1.594 174.578 176.094 0.130 0.000 1.214 182 V CA -0.627 61.566 62.300 -0.177 0.000 0.984 182 V CB 2.067 33.886 31.823 -0.007 0.000 1.054 182 V HN 1.170 nan 8.190 nan 0.000 0.430 183 E N 5.386 125.702 120.200 0.193 0.000 2.210 183 E HA 0.782 5.131 4.350 -0.001 0.000 0.266 183 E C -1.438 175.318 176.600 0.260 0.000 0.883 183 E CA -0.595 55.874 56.400 0.115 0.000 0.761 183 E CB 2.238 32.007 29.700 0.116 0.000 1.156 183 E HN 0.662 nan 8.360 nan 0.000 0.412 184 F N -0.407 119.424 119.950 -0.198 0.000 2.685 184 F HA 0.705 5.231 4.527 -0.001 0.000 0.315 184 F C -1.682 174.077 175.800 -0.067 0.000 1.126 184 F CA -1.490 56.491 58.000 -0.033 0.000 0.950 184 F CB 0.935 39.951 39.000 0.027 0.000 1.360 184 F HN 0.192 nan 8.300 nan 0.000 0.469 185 V N 1.297 121.355 119.914 0.240 0.000 2.407 185 V HA 0.426 4.545 4.120 -0.001 0.000 0.291 185 V C -0.659 175.586 176.094 0.252 0.000 1.018 185 V CA -0.711 61.703 62.300 0.191 0.000 0.842 185 V CB 1.190 33.181 31.823 0.280 0.000 0.996 185 V HN 1.045 nan 8.190 nan 0.000 0.426 186 c N 4.269 122.970 118.600 0.168 0.000 2.365 186 c HA 0.758 5.327 4.570 -0.001 0.000 0.351 186 c C 0.516 174.673 174.090 0.113 0.000 1.240 186 c CA -0.454 55.979 56.329 0.173 0.000 2.062 186 c CB 0.279 42.877 42.510 0.147 0.000 2.387 186 c HN 0.968 nan 8.230 nan 0.000 0.537 187 c N 2.568 121.230 118.600 0.104 0.000 2.971 187 c HA 0.580 5.149 4.570 -0.001 0.000 0.310 187 c C -2.655 171.461 174.090 0.042 0.000 1.285 187 c CA -0.985 55.373 56.329 0.049 0.000 1.593 187 c CB 1.743 44.257 42.510 0.006 0.000 2.076 187 c HN 0.611 nan 8.230 nan 0.000 0.472 188 P HA 0.137 nan 4.420 nan 0.000 0.264 188 P C 0.616 177.932 177.300 0.028 0.000 1.193 188 P CA 0.409 63.522 63.100 0.021 0.000 0.763 188 P CB 0.334 32.040 31.700 0.009 0.000 0.810 189 L N 3.905 125.147 121.223 0.031 0.000 1.971 189 L HA -0.236 4.104 4.340 -0.001 0.000 0.215 189 L C 1.380 178.269 176.870 0.031 0.000 1.072 189 L CA 1.645 56.505 54.840 0.034 0.000 0.758 189 L CB -1.030 41.046 42.059 0.029 0.000 0.889 189 L HN 0.507 nan 8.230 nan 0.000 0.433 190 A N 0.118 122.952 122.820 0.023 0.000 2.667 190 A HA -0.180 4.140 4.320 -0.001 0.000 0.298 190 A C 0.029 177.627 177.584 0.023 0.000 1.483 190 A CA 0.481 52.531 52.037 0.021 0.000 0.738 190 A CB -2.068 16.945 19.000 0.020 0.000 1.067 190 A HN 0.236 nan 8.150 nan 0.000 0.451 191 I N -0.336 120.247 120.570 0.022 0.000 2.569 191 I HA 0.411 4.580 4.170 -0.001 0.000 0.296 191 I C 0.326 176.453 176.117 0.016 0.000 1.028 191 I CA -0.667 60.646 61.300 0.021 0.000 1.082 191 I CB 1.929 39.943 38.000 0.023 0.000 1.264 191 I HN 0.517 nan 8.210 nan 0.000 0.429 192 E N 3.842 124.051 120.200 0.015 0.000 2.052 192 E HA 0.454 4.803 4.350 -0.001 0.000 0.283 192 E C 0.202 176.808 176.600 0.011 0.000 1.071 192 E CA -0.168 56.240 56.400 0.012 0.000 0.851 192 E CB 0.795 30.501 29.700 0.011 0.000 1.066 192 E HN 0.738 nan 8.360 nan 0.000 0.396 193 G N 4.020 112.825 108.800 0.009 0.000 2.563 193 G HA2 0.596 4.555 3.960 -0.001 0.000 0.283 193 G HA3 0.596 4.555 3.960 -0.001 0.000 0.283 193 G C -0.612 174.291 174.900 0.006 0.000 1.309 193 G CA -0.567 44.537 45.100 0.007 0.000 1.022 193 G HN 0.689 nan 8.290 nan 0.000 0.501 194 R N -1.635 118.868 120.500 0.005 0.000 2.728 194 R HA 0.587 4.926 4.340 -0.001 0.000 0.274 194 R C -1.547 174.755 176.300 0.003 0.000 1.032 194 R CA -1.006 55.097 56.100 0.004 0.000 0.866 194 R CB 1.159 31.461 30.300 0.004 0.000 1.263 194 R HN 0.470 nan 8.270 nan 0.000 0.475 195 K N 0.215 120.617 120.400 0.002 0.000 2.409 195 K HA 0.553 4.872 4.320 -0.001 0.000 0.252 195 K C -1.523 175.077 176.600 0.001 0.000 1.036 195 K CA -1.038 55.249 56.287 0.001 0.000 0.871 195 K CB 1.936 34.437 32.500 0.001 0.000 1.374 195 K HN 0.383 nan 8.250 nan 0.000 0.459 196 L N 0.782 122.005 121.223 0.000 0.000 2.346 196 L HA 0.625 4.964 4.340 -0.001 0.000 0.276 196 L C -1.376 175.495 176.870 0.000 0.000 1.006 196 L CA -0.176 54.664 54.840 0.000 0.000 0.817 196 L CB 1.748 43.807 42.059 -0.000 0.000 1.272 196 L HN 0.709 nan 8.230 nan 0.000 0.421 197 A N 4.530 127.350 122.820 0.000 0.000 2.253 197 A HA 0.883 5.202 4.320 -0.001 0.000 0.316 197 A C -0.502 177.082 177.584 -0.000 0.000 1.327 197 A CA 0.111 52.149 52.037 0.000 0.000 0.917 197 A CB 0.254 19.255 19.000 0.001 0.000 1.162 197 A HN 1.030 nan 8.150 nan 0.000 0.535 198 A N 1.934 124.754 122.820 -0.000 0.000 2.454 198 A HA 0.876 5.195 4.320 -0.001 0.000 0.302 198 A C 0.346 177.929 177.584 -0.001 0.000 1.079 198 A CA -0.050 51.987 52.037 -0.001 0.000 0.731 198 A CB 0.974 19.973 19.000 -0.001 0.000 1.299 198 A HN 2.055 nan 8.150 nan 0.000 0.413 199 A N 0.000 122.820 122.820 -0.001 0.000 2.254 199 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 199 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 199 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 199 A HN 0.000 nan 8.150 nan 0.000 0.486