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 3fku_1_X DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGSSVKV ScTSSEVTFS SFAISWVRQA PGQGLEWLGG DATA SEQUENCE ISPMFGTPNY AQKFQGRVTI TADQSTRTAY MDLRSLRSED TAVYYcARSP DATA SEQUENCE SYIcSGGTcV FDHWGQGTLV TVSSXXXXXX XXXXXXXXIQ PGLTQPPSVS DATA SEQUENCE KGLRQTATLT cTGNSNNVGN QGAAWLQQHQ GHPPKLLSYR NNDRPSGISE DATA SEQUENCE RFSASRSGNT ASLTITGLQP EDEADYYcST WDSSLSAVVF GGGTKLTVL 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.934 176.000 -0.111 0.000 1.003 1 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 1 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 2 V N 1.288 121.069 119.914 -0.221 0.000 3.178 2 V HA 0.354 4.474 4.120 -0.000 0.000 0.306 2 V C -0.231 175.767 176.094 -0.161 0.000 1.107 2 V CA 0.186 62.333 62.300 -0.256 0.000 1.195 2 V CB 0.655 32.192 31.823 -0.477 0.000 0.993 2 V HN 0.249 nan 8.190 nan 0.000 0.493 3 Q N 2.718 122.454 119.800 -0.106 0.000 2.275 3 Q HA 0.540 4.880 4.340 -0.000 0.000 0.258 3 Q C -1.515 174.466 176.000 -0.031 0.000 0.960 3 Q CA -0.486 55.290 55.803 -0.045 0.000 0.801 3 Q CB 2.241 30.962 28.738 -0.029 0.000 1.302 3 Q HN 0.808 nan 8.270 nan 0.000 0.433 4 L N 3.108 124.333 121.223 0.004 0.000 2.264 4 L HA 0.524 4.864 4.340 -0.000 0.000 0.289 4 L C -0.196 176.688 176.870 0.023 0.000 1.044 4 L CA -0.966 53.879 54.840 0.008 0.000 0.807 4 L CB 1.116 43.192 42.059 0.028 0.000 1.192 4 L HN 0.331 nan 8.230 nan 0.000 0.425 5 V N 0.894 120.809 119.914 0.002 0.000 2.350 5 V HA 0.487 4.607 4.120 -0.000 0.000 0.285 5 V C -0.159 175.943 176.094 0.013 0.000 1.014 5 V CA -0.813 61.495 62.300 0.013 0.000 0.831 5 V CB 0.862 32.685 31.823 -0.001 0.000 1.000 5 V HN 0.790 nan 8.190 nan 0.000 0.433 6 Q N 2.354 122.179 119.800 0.042 0.000 2.247 6 Q HA 0.595 4.935 4.340 -0.000 0.000 0.184 6 Q C 0.301 176.328 176.000 0.046 0.000 1.067 6 Q CA -0.463 55.382 55.803 0.068 0.000 1.115 6 Q CB 0.867 29.674 28.738 0.115 0.000 1.147 6 Q HN 0.815 nan 8.270 nan 0.000 0.599 7 S N -1.539 114.193 115.700 0.052 0.000 2.768 7 S HA 0.634 5.103 4.470 -0.000 0.000 0.300 7 S C -0.226 174.379 174.600 0.007 0.000 1.122 7 S CA -0.420 57.791 58.200 0.018 0.000 0.995 7 S CB 0.941 64.146 63.200 0.008 0.000 1.195 7 S HN 0.640 nan 8.310 nan 0.000 0.547 8 G N 0.068 108.864 108.800 -0.007 0.000 2.667 8 G HA2 0.459 4.419 3.960 -0.000 0.000 0.250 8 G HA3 0.459 4.419 3.960 -0.000 0.000 0.250 8 G C -0.208 174.676 174.900 -0.026 0.000 1.212 8 G CA -0.023 45.069 45.100 -0.014 0.000 0.874 8 G HN 0.834 nan 8.290 nan 0.000 0.561 9 A N 0.683 123.486 122.820 -0.028 0.000 3.215 9 A HA 0.406 4.726 4.320 -0.000 0.000 0.269 9 A C 0.599 178.154 177.584 -0.049 0.000 1.517 9 A CA -0.339 51.674 52.037 -0.040 0.000 1.221 9 A CB -0.487 18.496 19.000 -0.029 0.000 1.160 9 A HN 0.679 nan 8.150 nan 0.000 0.620 10 E N -0.237 119.925 120.200 -0.063 0.000 2.467 10 E HA 0.219 4.569 4.350 -0.000 0.000 0.264 10 E C -0.719 175.839 176.600 -0.070 0.000 1.020 10 E CA 0.506 56.867 56.400 -0.065 0.000 0.945 10 E CB 0.822 30.475 29.700 -0.078 0.000 0.942 10 E HN 0.266 nan 8.360 nan 0.000 0.449 11 V N 3.666 123.547 119.914 -0.054 0.000 2.623 11 V HA 0.342 4.462 4.120 -0.000 0.000 0.304 11 V C -0.361 175.709 176.094 -0.042 0.000 1.054 11 V CA -0.622 61.650 62.300 -0.046 0.000 0.882 11 V CB 1.808 33.612 31.823 -0.032 0.000 1.002 11 V HN 0.590 nan 8.190 nan 0.000 0.424 12 K N 2.706 123.081 120.400 -0.042 0.000 2.495 12 K HA 0.560 4.879 4.320 -0.000 0.000 0.268 12 K C -1.042 175.541 176.600 -0.028 0.000 1.008 12 K CA -1.116 55.149 56.287 -0.037 0.000 0.882 12 K CB 3.068 35.539 32.500 -0.049 0.000 1.443 12 K HN 0.496 nan 8.250 nan 0.000 0.447 13 K N 1.410 121.796 120.400 -0.024 0.000 2.168 13 K HA 0.259 4.579 4.320 -0.000 0.000 0.258 13 K C -2.378 174.211 176.600 -0.018 0.000 1.010 13 K CA -1.578 54.698 56.287 -0.018 0.000 0.929 13 K CB 0.507 32.997 32.500 -0.016 0.000 0.998 13 K HN 0.165 nan 8.250 nan 0.000 0.479 14 P HA -0.009 nan 4.420 nan 0.000 0.270 14 P C 0.314 177.606 177.300 -0.013 0.000 1.227 14 P CA 0.678 63.772 63.100 -0.011 0.000 0.788 14 P CB 0.461 32.157 31.700 -0.007 0.000 0.926 15 G N -0.148 108.645 108.800 -0.012 0.000 2.562 15 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.241 15 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.241 15 G C 0.798 175.686 174.900 -0.020 0.000 1.120 15 G CA 0.680 45.771 45.100 -0.014 0.000 0.673 15 G HN 0.649 nan 8.290 nan 0.000 0.519 16 S N 0.557 116.243 115.700 -0.023 0.000 2.592 16 S HA 0.509 4.979 4.470 -0.000 0.000 0.256 16 S C 0.598 175.174 174.600 -0.039 0.000 1.369 16 S CA 0.742 58.923 58.200 -0.031 0.000 0.984 16 S CB 0.900 64.080 63.200 -0.033 0.000 0.919 16 S HN 1.713 nan 8.310 nan 0.000 0.576 17 S N -0.352 115.319 115.700 -0.048 0.000 2.549 17 S HA 0.733 5.202 4.470 -0.000 0.000 0.280 17 S C -0.821 173.732 174.600 -0.079 0.000 1.109 17 S CA -0.977 57.187 58.200 -0.061 0.000 0.905 17 S CB 1.242 64.412 63.200 -0.051 0.000 1.081 17 S HN 0.616 nan 8.310 nan 0.000 0.477 18 V N -0.666 119.181 119.914 -0.112 0.000 2.815 18 V HA 0.761 4.881 4.120 -0.000 0.000 0.314 18 V C -0.405 175.603 176.094 -0.144 0.000 1.064 18 V CA -0.949 61.266 62.300 -0.142 0.000 0.952 18 V CB 1.612 33.304 31.823 -0.219 0.000 1.020 18 V HN 1.065 nan 8.190 nan 0.000 0.439 19 K N 2.245 122.573 120.400 -0.118 0.000 2.753 19 K HA 0.576 4.895 4.320 -0.000 0.000 0.185 19 K C -1.225 175.325 176.600 -0.083 0.000 1.071 19 K CA -0.342 55.898 56.287 -0.078 0.000 0.999 19 K CB 1.283 33.786 32.500 0.006 0.000 1.244 19 K HN 0.686 nan 8.250 nan 0.000 0.594 20 V N 1.968 121.761 119.914 -0.202 0.000 2.732 20 V HA 0.317 4.437 4.120 -0.000 0.000 0.297 20 V C 0.097 176.136 176.094 -0.091 0.000 1.060 20 V CA -0.466 61.735 62.300 -0.165 0.000 1.038 20 V CB 1.414 33.088 31.823 -0.248 0.000 1.003 20 V HN 0.784 nan 8.190 nan 0.000 0.481 21 S N 2.562 118.274 115.700 0.020 0.000 2.672 21 S HA 0.410 4.880 4.470 -0.000 0.000 0.291 21 S C -0.886 173.762 174.600 0.080 0.000 1.145 21 S CA -0.677 57.484 58.200 -0.065 0.000 1.013 21 S CB 1.089 64.027 63.200 -0.437 0.000 1.017 21 S HN 0.780 nan 8.310 nan 0.000 0.487 22 c N 3.696 122.392 118.600 0.160 0.000 2.330 22 c HA 0.784 5.353 4.570 -0.000 0.000 0.344 22 c C 0.183 174.229 174.090 -0.072 0.000 1.273 22 c CA 0.200 56.534 56.329 0.007 0.000 1.879 22 c CB -0.108 42.303 42.510 -0.165 0.000 2.376 22 c HN 0.956 nan 8.230 nan 0.000 0.534 23 T N 4.139 118.641 114.554 -0.087 0.000 2.815 23 T HA 0.291 4.641 4.350 -0.000 0.000 0.289 23 T C -0.304 174.324 174.700 -0.120 0.000 1.000 23 T CA -0.146 61.871 62.100 -0.137 0.000 0.958 23 T CB 1.395 70.185 68.868 -0.131 0.000 0.944 23 T HN 0.668 nan 8.240 nan 0.000 0.442 24 S N 1.541 117.140 115.700 -0.169 0.000 2.562 24 S HA 0.267 4.736 4.470 -0.000 0.000 0.275 24 S C 1.702 176.239 174.600 -0.105 0.000 1.281 24 S CA -0.483 57.662 58.200 -0.091 0.000 1.045 24 S CB 1.038 64.255 63.200 0.029 0.000 0.962 24 S HN 0.776 nan 8.310 nan 0.000 0.503 25 S N 2.974 118.630 115.700 -0.074 0.000 2.399 25 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 25 S C 0.568 175.131 174.600 -0.063 0.000 1.022 25 S CA 1.232 59.391 58.200 -0.070 0.000 0.983 25 S CB -0.487 62.670 63.200 -0.072 0.000 0.803 25 S HN 0.866 nan 8.310 nan 0.000 0.480 26 E N 0.013 120.180 120.200 -0.055 0.000 2.222 26 E HA 0.428 4.778 4.350 -0.000 0.000 0.272 26 E C 0.864 177.468 176.600 0.006 0.000 0.982 26 E CA -0.727 55.644 56.400 -0.049 0.000 0.842 26 E CB 1.588 31.222 29.700 -0.110 0.000 1.144 26 E HN 0.027 nan 8.360 nan 0.000 0.397 27 V N 1.293 121.211 119.914 0.007 0.000 2.453 27 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 27 V C 1.373 177.520 176.094 0.089 0.000 1.048 27 V CA 1.766 64.090 62.300 0.040 0.000 1.049 27 V CB -0.828 31.009 31.823 0.024 0.000 0.672 27 V HN 0.870 nan 8.190 nan 0.000 0.457 28 T N -1.088 113.512 114.554 0.076 0.000 4.098 28 T HA 0.179 4.529 4.350 -0.000 0.000 0.291 28 T C 0.668 175.469 174.700 0.168 0.000 1.440 28 T CA -0.177 62.000 62.100 0.128 0.000 1.164 28 T CB -0.416 68.547 68.868 0.158 0.000 1.313 28 T HN 0.318 nan 8.240 nan 0.000 0.951 29 F N 2.177 122.156 119.950 0.048 0.000 2.270 29 F HA 0.089 4.616 4.527 -0.000 0.000 0.295 29 F C 2.032 177.913 175.800 0.136 0.000 1.087 29 F CA 0.467 58.496 58.000 0.049 0.000 1.365 29 F CB -0.409 38.609 39.000 0.030 0.000 1.056 29 F HN 0.355 nan 8.300 nan 0.000 0.506 30 S N 0.133 115.750 115.700 -0.138 0.000 2.402 30 S HA -0.145 4.324 4.470 -0.000 0.000 0.229 30 S C 1.961 176.502 174.600 -0.098 0.000 1.021 30 S CA 1.248 59.294 58.200 -0.257 0.000 0.974 30 S CB -0.662 62.495 63.200 -0.073 0.000 0.800 30 S HN 0.529 nan 8.310 nan 0.000 0.484 31 S N 0.665 116.422 115.700 0.094 0.000 2.555 31 S HA 0.141 4.611 4.470 -0.000 0.000 0.230 31 S C -0.047 174.544 174.600 -0.015 0.000 0.978 31 S CA 0.316 58.564 58.200 0.080 0.000 0.934 31 S CB -0.337 62.922 63.200 0.099 0.000 0.766 31 S HN 0.318 nan 8.310 nan 0.000 0.533 32 F N 1.597 121.503 119.950 -0.072 0.000 2.518 32 F HA 0.687 5.214 4.527 -0.000 0.000 0.323 32 F C 0.336 176.083 175.800 -0.089 0.000 1.129 32 F CA -1.890 56.085 58.000 -0.042 0.000 0.920 32 F CB 1.077 40.070 39.000 -0.013 0.000 1.160 32 F HN 0.013 nan 8.300 nan 0.000 0.440 33 A N 4.394 127.259 122.820 0.075 0.000 2.440 33 A HA 0.587 4.907 4.320 -0.000 0.000 0.251 33 A C -0.270 177.348 177.584 0.056 0.000 1.089 33 A CA -0.169 51.884 52.037 0.026 0.000 0.779 33 A CB 0.054 19.033 19.000 -0.034 0.000 1.022 33 A HN 0.759 nan 8.150 nan 0.000 0.492 34 I N 2.046 122.649 120.570 0.054 0.000 2.354 34 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 34 I C 0.189 176.352 176.117 0.077 0.000 0.989 34 I CA 0.071 61.395 61.300 0.040 0.000 1.188 34 I CB 1.858 39.877 38.000 0.032 0.000 1.342 34 I HN 0.614 nan 8.210 nan 0.000 0.457 35 S N 4.432 120.179 115.700 0.078 0.000 2.664 35 S HA 0.558 5.028 4.470 -0.000 0.000 0.304 35 S C -1.452 173.084 174.600 -0.107 0.000 1.099 35 S CA -0.529 57.805 58.200 0.224 0.000 1.003 35 S CB 1.454 65.065 63.200 0.686 0.000 1.092 35 S HN 0.407 nan 8.310 nan 0.000 0.525 36 W N 0.637 121.957 121.300 0.033 0.000 2.656 36 W HA 0.637 5.297 4.660 -0.000 0.000 0.327 36 W C -1.097 175.364 176.519 -0.097 0.000 1.041 36 W CA -0.525 56.799 57.345 -0.035 0.000 1.229 36 W CB 1.569 30.995 29.460 -0.057 0.000 1.397 36 W HN 0.281 nan 8.180 nan 0.000 0.479 37 V N 4.738 124.757 119.914 0.174 0.000 2.670 37 V HA 0.173 4.293 4.120 -0.000 0.000 0.258 37 V C 0.129 176.224 176.094 0.002 0.000 0.906 37 V CA -1.015 61.328 62.300 0.072 0.000 0.887 37 V CB 0.100 31.917 31.823 -0.011 0.000 1.059 37 V HN 0.595 nan 8.190 nan 0.000 0.484 38 R N 1.970 122.329 120.500 -0.234 0.000 2.738 38 R HA 0.453 4.793 4.340 -0.000 0.000 0.268 38 R C -0.257 175.919 176.300 -0.207 0.000 1.062 38 R CA -0.266 55.550 56.100 -0.473 0.000 1.158 38 R CB 1.063 30.695 30.300 -1.114 0.000 1.046 38 R HN 0.558 nan 8.270 nan 0.000 0.493 39 Q N 1.809 121.525 119.800 -0.141 0.000 2.414 39 Q HA 0.391 4.731 4.340 -0.000 0.000 0.256 39 Q C -1.258 174.732 176.000 -0.016 0.000 0.974 39 Q CA -0.513 55.262 55.803 -0.047 0.000 0.723 39 Q CB 1.862 30.633 28.738 0.055 0.000 1.281 39 Q HN 0.841 nan 8.270 nan 0.000 0.470 40 A N 4.548 127.364 122.820 -0.005 0.000 2.448 40 A HA 0.444 4.764 4.320 -0.000 0.000 0.239 40 A C -2.260 175.348 177.584 0.040 0.000 1.080 40 A CA -0.953 51.105 52.037 0.034 0.000 0.779 40 A CB -0.269 18.757 19.000 0.044 0.000 1.026 40 A HN 0.617 nan 8.150 nan 0.000 0.499 41 P HA 0.277 nan 4.420 nan 0.000 0.266 41 P C 1.027 178.351 177.300 0.040 0.000 1.215 41 P CA 1.657 64.781 63.100 0.041 0.000 0.763 41 P CB 0.616 32.339 31.700 0.037 0.000 0.806 42 G N 2.453 111.278 108.800 0.042 0.000 2.363 42 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.238 42 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.238 42 G C 0.358 175.290 174.900 0.054 0.000 1.062 42 G CA 0.010 45.136 45.100 0.043 0.000 0.629 42 G HN 0.537 nan 8.290 nan 0.000 0.514 43 Q N 0.496 120.328 119.800 0.054 0.000 2.272 43 Q HA 0.587 4.927 4.340 -0.000 0.000 0.192 43 Q C 1.354 177.406 176.000 0.087 0.000 1.059 43 Q CA 0.331 56.175 55.803 0.067 0.000 1.084 43 Q CB 0.362 29.135 28.738 0.057 0.000 1.139 43 Q HN 0.570 nan 8.270 nan 0.000 0.593 44 G N -0.645 108.227 108.800 0.120 0.000 2.666 44 G HA2 0.471 4.431 3.960 -0.000 0.000 0.207 44 G HA3 0.471 4.431 3.960 -0.000 0.000 0.207 44 G C -0.844 173.991 174.900 -0.109 0.000 1.481 44 G CA -0.637 44.554 45.100 0.153 0.000 1.071 44 G HN 0.366 nan 8.290 nan 0.000 0.572 45 L N -0.385 120.645 121.223 -0.321 0.000 2.331 45 L HA 0.609 4.949 4.340 -0.000 0.000 0.275 45 L C -0.187 176.503 176.870 -0.300 0.000 1.022 45 L CA -0.484 53.996 54.840 -0.601 0.000 0.812 45 L CB 1.962 43.157 42.059 -1.440 0.000 1.257 45 L HN 0.536 nan 8.230 nan 0.000 0.435 46 E N 1.263 121.378 120.200 -0.141 0.000 2.278 46 E HA 0.158 4.508 4.350 -0.000 0.000 0.272 46 E C -1.904 174.874 176.600 0.296 0.000 0.890 46 E CA -0.719 55.806 56.400 0.208 0.000 0.770 46 E CB 1.658 31.467 29.700 0.181 0.000 1.212 46 E HN 0.483 nan 8.360 nan 0.000 0.415 47 W N 6.018 127.514 121.300 0.325 0.000 2.266 47 W HA 0.242 4.902 4.660 -0.000 0.000 0.317 47 W C -0.286 176.285 176.519 0.087 0.000 1.310 47 W CA -0.126 57.350 57.345 0.220 0.000 1.207 47 W CB 0.664 30.281 29.460 0.262 0.000 1.199 47 W HN 0.708 nan 8.180 nan 0.000 0.544 48 L N 4.776 125.716 121.223 -0.471 0.000 2.200 48 L HA 0.461 4.801 4.340 -0.000 0.000 0.200 48 L C 1.474 177.737 176.870 -1.011 0.000 1.072 48 L CA 1.324 55.652 54.840 -0.853 0.000 0.787 48 L CB -0.819 40.765 42.059 -0.791 0.000 0.957 48 L HN 0.666 nan 8.230 nan 0.000 0.459 49 G N -2.231 105.707 108.800 -1.438 0.000 2.348 49 G HA2 0.510 4.470 3.960 -0.000 0.000 0.296 49 G HA3 0.510 4.470 3.960 -0.000 0.000 0.296 49 G C -1.386 173.214 174.900 -0.501 0.000 1.258 49 G CA -0.060 44.201 45.100 -1.399 0.000 0.868 49 G HN 0.331 nan 8.290 nan 0.000 0.488 50 G N -1.275 107.471 108.800 -0.089 0.000 2.377 50 G HA2 0.598 4.558 3.960 -0.000 0.000 0.297 50 G HA3 0.598 4.558 3.960 -0.000 0.000 0.297 50 G C -1.947 173.016 174.900 0.106 0.000 1.547 50 G CA 0.084 45.306 45.100 0.203 0.000 0.833 50 G HN 1.387 nan 8.290 nan 0.000 0.583 51 I N -0.019 120.623 120.570 0.121 0.000 2.828 51 I HA 0.735 4.904 4.170 -0.000 0.000 0.302 51 I C -0.143 176.016 176.117 0.070 0.000 1.101 51 I CA -0.939 60.408 61.300 0.079 0.000 1.031 51 I CB 2.307 40.375 38.000 0.113 0.000 1.231 51 I HN 0.571 nan 8.210 nan 0.000 0.427 52 S N 6.854 122.598 115.700 0.075 0.000 2.400 52 S HA 0.398 4.868 4.470 -0.000 0.000 0.295 52 S C -1.876 172.787 174.600 0.106 0.000 1.113 52 S CA -1.471 56.798 58.200 0.115 0.000 1.064 52 S CB 0.827 64.171 63.200 0.240 0.000 0.990 52 S HN 0.449 nan 8.310 nan 0.000 0.502 53 P HA -0.096 nan 4.420 nan 0.000 0.220 53 P C 1.359 178.640 177.300 -0.031 0.000 1.148 53 P CA 0.873 63.933 63.100 -0.067 0.000 0.803 53 P CB 0.077 31.491 31.700 -0.476 0.000 0.782 54 M N -2.716 116.855 119.600 -0.049 0.000 2.236 54 M HA -0.008 4.472 4.480 -0.000 0.000 0.266 54 M C 1.218 177.358 176.300 -0.267 0.000 1.070 54 M CA 1.894 57.093 55.300 -0.167 0.000 1.137 54 M CB -0.190 32.257 32.600 -0.256 0.000 1.378 54 M HN -0.234 nan 8.290 nan 0.000 0.426 55 F N -0.406 119.571 119.950 0.045 0.000 2.582 55 F HA 0.353 4.880 4.527 -0.001 0.000 0.290 55 F C 1.949 177.780 175.800 0.051 0.000 1.115 55 F CA 0.918 58.949 58.000 0.051 0.000 1.445 55 F CB 0.262 39.316 39.000 0.089 0.000 1.126 55 F HN 0.399 nan 8.300 nan 0.000 0.574 56 G N -0.427 108.495 108.800 0.204 0.000 2.729 56 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.216 56 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.216 56 G C 0.754 175.737 174.900 0.137 0.000 1.252 56 G CA 0.142 45.330 45.100 0.147 0.000 0.751 56 G HN 0.396 nan 8.290 nan 0.000 0.527 57 T N 5.396 120.038 114.554 0.147 0.000 2.765 57 T HA 0.419 4.768 4.350 -0.000 0.000 0.275 57 T C -1.773 172.958 174.700 0.053 0.000 1.007 57 T CA 0.777 62.935 62.100 0.096 0.000 1.175 57 T CB 0.687 69.601 68.868 0.078 0.000 0.993 57 T HN 0.498 nan 8.240 nan 0.000 0.510 58 P HA 0.541 nan 4.420 nan 0.000 0.289 58 P C -1.348 175.813 177.300 -0.232 0.000 1.302 58 P CA -1.110 61.907 63.100 -0.138 0.000 0.923 58 P CB 1.180 32.738 31.700 -0.237 0.000 1.238 59 N N 0.404 118.937 118.700 -0.280 0.000 2.354 59 N HA 0.429 5.169 4.740 -0.000 0.000 0.287 59 N C -1.154 174.170 175.510 -0.310 0.000 1.016 59 N CA -0.289 52.708 53.050 -0.088 0.000 0.871 59 N CB 0.789 39.459 38.487 0.305 0.000 1.299 59 N HN 0.331 nan 8.380 nan 0.000 0.482 60 Y N 0.018 120.382 120.300 0.106 0.000 2.567 60 Y HA 0.739 5.289 4.550 -0.000 0.000 0.333 60 Y C 0.451 176.405 175.900 0.089 0.000 1.106 60 Y CA -1.428 56.634 58.100 -0.063 0.000 1.157 60 Y CB 1.241 39.708 38.460 0.012 0.000 1.277 60 Y HN 0.435 nan 8.280 nan 0.000 0.490 61 A N 1.034 123.994 122.820 0.233 0.000 2.331 61 A HA 0.190 4.510 4.320 -0.000 0.000 0.283 61 A C 0.912 178.681 177.584 0.308 0.000 1.142 61 A CA -0.539 51.726 52.037 0.380 0.000 0.812 61 A CB 0.610 19.895 19.000 0.475 0.000 1.074 61 A HN 1.009 nan 8.150 nan 0.000 0.497 62 Q N 1.015 120.941 119.800 0.210 0.000 2.142 62 Q HA -0.299 4.041 4.340 -0.000 0.000 0.213 62 Q C 1.757 177.783 176.000 0.044 0.000 1.004 62 Q CA 2.462 58.332 55.803 0.112 0.000 0.883 62 Q CB -0.177 28.602 28.738 0.067 0.000 0.939 62 Q HN 0.850 nan 8.270 nan 0.000 0.413 63 K N -0.227 120.169 120.400 -0.007 0.000 2.211 63 K HA -0.145 4.174 4.320 -0.000 0.000 0.204 63 K C 0.898 177.201 176.600 -0.494 0.000 1.047 63 K CA 1.161 57.269 56.287 -0.298 0.000 0.935 63 K CB 0.068 32.278 32.500 -0.484 0.000 0.728 63 K HN 0.122 nan 8.250 nan 0.000 0.452 64 F N -0.054 119.900 119.950 0.006 0.000 2.654 64 F HA 0.169 4.696 4.527 -0.001 0.000 0.303 64 F C 1.686 177.422 175.800 -0.107 0.000 1.099 64 F CA -0.622 57.352 58.000 -0.043 0.000 1.270 64 F CB 0.246 39.222 39.000 -0.040 0.000 1.024 64 F HN -0.062 nan 8.300 nan 0.000 0.548 65 Q N 1.514 121.346 119.800 0.052 0.000 2.084 65 Q HA -0.220 4.119 4.340 -0.000 0.000 0.215 65 Q C 2.389 178.323 176.000 -0.110 0.000 1.020 65 Q CA 2.474 58.272 55.803 -0.008 0.000 0.887 65 Q CB -0.953 27.795 28.738 0.017 0.000 0.975 65 Q HN 0.435 nan 8.270 nan 0.000 0.413 66 G N -1.544 107.211 108.800 -0.076 0.000 2.838 66 G HA2 -0.043 3.916 3.960 -0.000 0.000 0.210 66 G HA3 -0.043 3.916 3.960 -0.000 0.000 0.210 66 G C 1.182 176.025 174.900 -0.095 0.000 1.153 66 G CA 0.186 45.236 45.100 -0.084 0.000 0.778 66 G HN 0.230 nan 8.290 nan 0.000 0.539 67 R N -0.444 120.011 120.500 -0.076 0.000 2.121 67 R HA 0.200 4.540 4.340 -0.000 0.000 0.206 67 R C 0.436 176.696 176.300 -0.066 0.000 1.094 67 R CA 0.100 56.178 56.100 -0.038 0.000 1.055 67 R CB -0.062 30.259 30.300 0.034 0.000 0.964 67 R HN 0.187 nan 8.270 nan 0.000 0.473 68 V N 1.416 121.273 119.914 -0.095 0.000 2.904 68 V HA 0.255 4.375 4.120 -0.000 0.000 0.305 68 V C 0.151 176.085 176.094 -0.266 0.000 1.067 68 V CA -0.059 62.159 62.300 -0.138 0.000 1.044 68 V CB 1.722 33.480 31.823 -0.109 0.000 1.050 68 V HN 0.162 nan 8.190 nan 0.000 0.475 69 T N 3.921 118.414 114.554 -0.102 0.000 3.186 69 T HA 0.502 4.852 4.350 -0.000 0.000 0.320 69 T C -0.814 173.966 174.700 0.133 0.000 0.955 69 T CA -0.174 61.933 62.100 0.012 0.000 1.030 69 T CB 0.724 69.579 68.868 -0.022 0.000 1.013 69 T HN 0.673 nan 8.240 nan 0.000 0.454 70 I N 2.529 123.292 120.570 0.321 0.000 2.530 70 I HA 0.953 5.123 4.170 -0.000 0.000 0.297 70 I C -0.166 176.087 176.117 0.226 0.000 1.011 70 I CA -0.128 61.303 61.300 0.220 0.000 1.107 70 I CB 2.035 40.159 38.000 0.207 0.000 1.285 70 I HN 0.632 nan 8.210 nan 0.000 0.436 71 T N 2.434 117.139 114.554 0.252 0.000 2.693 71 T HA 0.917 5.267 4.350 -0.000 0.000 0.304 71 T C -0.963 173.951 174.700 0.356 0.000 1.471 71 T CA -0.415 61.826 62.100 0.235 0.000 0.993 71 T CB 0.942 69.894 68.868 0.141 0.000 1.554 71 T HN 1.547 nan 8.240 nan 0.000 0.496 72 A N 0.672 123.689 122.820 0.328 0.000 2.488 72 A HA 0.648 4.967 4.320 -0.000 0.000 0.295 72 A C -1.388 176.421 177.584 0.375 0.000 1.045 72 A CA -0.683 51.632 52.037 0.465 0.000 0.703 72 A CB 1.548 20.851 19.000 0.505 0.000 1.271 72 A HN 0.922 nan 8.150 nan 0.000 0.400 73 D N 2.499 123.132 120.400 0.388 0.000 2.339 73 D HA 0.151 4.791 4.640 -0.000 0.000 0.241 73 D C 0.800 177.251 176.300 0.252 0.000 1.183 73 D CA -0.046 54.100 54.000 0.244 0.000 0.859 73 D CB 1.063 41.977 40.800 0.190 0.000 1.067 73 D HN 0.601 nan 8.370 nan 0.000 0.484 74 Q N 1.954 121.911 119.800 0.262 0.000 2.046 74 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 74 Q C 2.001 178.093 176.000 0.153 0.000 0.975 74 Q CA 1.001 56.987 55.803 0.306 0.000 0.836 74 Q CB -0.026 28.841 28.738 0.215 0.000 0.896 74 Q HN 0.446 nan 8.270 nan 0.000 0.428 75 S N 0.696 116.452 115.700 0.092 0.000 2.380 75 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 75 S C 2.126 176.732 174.600 0.011 0.000 1.043 75 S CA 1.930 60.158 58.200 0.047 0.000 1.038 75 S CB -0.383 62.840 63.200 0.038 0.000 0.872 75 S HN 0.673 nan 8.310 nan 0.000 0.456 76 T N -1.366 113.187 114.554 -0.002 0.000 3.086 76 T HA 0.241 4.590 4.350 -0.000 0.000 0.250 76 T C 0.350 174.941 174.700 -0.181 0.000 1.074 76 T CA -0.251 61.822 62.100 -0.046 0.000 0.988 76 T CB -0.249 68.627 68.868 0.013 0.000 0.988 76 T HN 0.368 nan 8.240 nan 0.000 0.530 77 R N 1.217 121.520 120.500 -0.329 0.000 3.251 77 R HA -0.133 4.207 4.340 -0.000 0.000 0.249 77 R C -0.220 175.478 176.300 -1.003 0.000 0.949 77 R CA 0.878 56.379 56.100 -0.998 0.000 0.645 77 R CB -2.836 27.090 30.300 -0.624 0.000 1.065 77 R HN 0.701 nan 8.270 nan 0.000 0.452 78 T N -2.457 111.741 114.554 -0.594 0.000 2.916 78 T HA 0.754 5.104 4.350 -0.000 0.000 0.305 78 T C -0.817 173.914 174.700 0.051 0.000 1.119 78 T CA -0.125 61.810 62.100 -0.275 0.000 1.008 78 T CB 2.278 71.020 68.868 -0.209 0.000 1.129 78 T HN 0.411 nan 8.240 nan 0.000 0.480 79 A N 2.796 125.667 122.820 0.086 0.000 2.355 79 A HA 0.849 5.169 4.320 -0.000 0.000 0.324 79 A C -1.617 176.138 177.584 0.284 0.000 1.117 79 A CA -0.804 51.448 52.037 0.358 0.000 0.785 79 A CB 0.895 20.141 19.000 0.411 0.000 1.254 79 A HN 0.853 nan 8.150 nan 0.000 0.453 80 Y N 0.248 120.786 120.300 0.396 0.000 2.499 80 Y HA 0.660 5.210 4.550 -0.001 0.000 0.347 80 Y C 0.004 175.891 175.900 -0.022 0.000 0.987 80 Y CA -0.694 57.526 58.100 0.201 0.000 1.044 80 Y CB 2.493 41.010 38.460 0.095 0.000 1.245 80 Y HN 0.633 nan 8.280 nan 0.000 0.461 81 M N 3.559 123.021 119.600 -0.230 0.000 2.106 81 M HA 0.217 4.696 4.480 -0.000 0.000 0.288 81 M C -1.830 174.300 176.300 -0.283 0.000 0.941 81 M CA -0.379 54.606 55.300 -0.524 0.000 0.934 81 M CB 1.034 32.837 32.600 -1.329 0.000 1.551 81 M HN 0.747 nan 8.290 nan 0.000 0.437 82 D N 6.196 126.505 120.400 -0.151 0.000 2.485 82 D HA 0.236 4.875 4.640 -0.000 0.000 0.221 82 D C -1.582 174.648 176.300 -0.117 0.000 1.112 82 D CA -0.373 53.562 54.000 -0.107 0.000 0.911 82 D CB 0.834 41.601 40.800 -0.054 0.000 1.019 82 D HN 0.486 nan 8.370 nan 0.000 0.516 83 L N 4.073 125.214 121.223 -0.138 0.000 2.307 83 L HA 0.493 4.833 4.340 -0.000 0.000 0.282 83 L C -0.472 176.361 176.870 -0.062 0.000 1.051 83 L CA -0.308 54.479 54.840 -0.089 0.000 0.804 83 L CB 1.208 43.217 42.059 -0.084 0.000 1.197 83 L HN 0.278 nan 8.230 nan 0.000 0.431 84 R N 2.643 123.127 120.500 -0.028 0.000 2.854 84 R HA 0.573 4.912 4.340 -0.000 0.000 0.271 84 R C 0.187 176.483 176.300 -0.008 0.000 0.994 84 R CA -0.222 55.863 56.100 -0.026 0.000 0.945 84 R CB 1.721 32.003 30.300 -0.031 0.000 1.194 84 R HN 0.755 nan 8.270 nan 0.000 0.476 85 S N -0.385 115.307 115.700 -0.015 0.000 3.476 85 S HA -0.168 4.302 4.470 -0.000 0.000 0.309 85 S C 0.245 174.845 174.600 -0.000 0.000 1.222 85 S CA 0.873 59.068 58.200 -0.009 0.000 0.922 85 S CB -2.128 61.066 63.200 -0.009 0.000 1.023 85 S HN 0.574 nan 8.310 nan 0.000 0.591 86 L N -0.179 121.044 121.223 0.000 0.000 2.534 86 L HA 0.619 4.959 4.340 -0.000 0.000 0.271 86 L C 0.617 177.493 176.870 0.010 0.000 1.178 86 L CA -0.193 54.655 54.840 0.014 0.000 0.907 86 L CB 0.242 42.303 42.059 0.004 0.000 1.164 86 L HN 0.054 nan 8.230 nan 0.000 0.482 87 R N 2.017 122.528 120.500 0.019 0.000 2.523 87 R HA 0.442 4.782 4.340 -0.000 0.000 0.216 87 R C 1.421 177.735 176.300 0.023 0.000 1.279 87 R CA -0.147 55.962 56.100 0.015 0.000 1.015 87 R CB -0.476 29.831 30.300 0.011 0.000 1.756 87 R HN 0.676 nan 8.270 nan 0.000 0.528 88 S N -0.193 115.520 115.700 0.022 0.000 2.436 88 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 88 S C 1.699 176.325 174.600 0.043 0.000 1.014 88 S CA 1.145 59.362 58.200 0.027 0.000 0.950 88 S CB -0.154 63.058 63.200 0.020 0.000 0.784 88 S HN 0.568 nan 8.310 nan 0.000 0.504 89 E N 0.794 121.020 120.200 0.043 0.000 2.130 89 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 89 E C 0.748 177.403 176.600 0.092 0.000 0.998 89 E CA 1.831 58.264 56.400 0.056 0.000 0.806 89 E CB -0.199 29.527 29.700 0.044 0.000 0.738 89 E HN 0.411 nan 8.360 nan 0.000 0.459 90 D N 0.316 120.780 120.400 0.107 0.000 2.378 90 D HA -0.026 4.613 4.640 -0.000 0.000 0.227 90 D C -0.172 176.252 176.300 0.208 0.000 1.012 90 D CA 0.566 54.671 54.000 0.176 0.000 0.905 90 D CB -0.136 40.756 40.800 0.154 0.000 0.895 90 D HN 0.068 nan 8.370 nan 0.000 0.532 91 T N 1.040 115.675 114.554 0.135 0.000 2.853 91 T HA 0.499 4.849 4.350 -0.000 0.000 0.298 91 T C 0.277 175.086 174.700 0.182 0.000 0.978 91 T CA 0.028 62.205 62.100 0.130 0.000 1.152 91 T CB 0.974 69.884 68.868 0.069 0.000 0.914 91 T HN 0.166 nan 8.240 nan 0.000 0.539 92 A N 2.517 125.496 122.820 0.264 0.000 2.438 92 A HA 0.658 4.978 4.320 -0.000 0.000 0.301 92 A C -0.814 176.925 177.584 0.258 0.000 1.101 92 A CA -0.886 51.282 52.037 0.218 0.000 0.621 92 A CB 0.498 19.567 19.000 0.115 0.000 1.350 92 A HN 0.915 nan 8.150 nan 0.000 0.496 93 V N -1.796 118.189 119.914 0.118 0.000 2.481 93 V HA 0.757 4.877 4.120 -0.000 0.000 0.286 93 V C -1.046 175.035 176.094 -0.021 0.000 1.042 93 V CA -0.533 61.781 62.300 0.022 0.000 0.928 93 V CB 0.720 32.446 31.823 -0.161 0.000 0.986 93 V HN 0.706 nan 8.190 nan 0.000 0.462 94 Y N 3.546 123.686 120.300 -0.267 0.000 2.345 94 Y HA 0.642 5.192 4.550 -0.000 0.000 0.331 94 Y C -0.474 175.373 175.900 -0.087 0.000 0.959 94 Y CA -1.045 57.009 58.100 -0.077 0.000 1.204 94 Y CB 1.343 39.832 38.460 0.049 0.000 1.135 94 Y HN 0.640 nan 8.280 nan 0.000 0.477 95 Y N 2.000 122.470 120.300 0.283 0.000 2.334 95 Y HA 0.447 4.997 4.550 -0.000 0.000 0.328 95 Y C 0.731 176.604 175.900 -0.045 0.000 1.130 95 Y CA -1.194 57.016 58.100 0.183 0.000 1.163 95 Y CB 0.914 39.550 38.460 0.293 0.000 1.207 95 Y HN 0.695 nan 8.280 nan 0.000 0.471 96 c N 1.334 119.747 118.600 -0.311 0.000 2.382 96 c HA 0.978 5.548 4.570 -0.000 0.000 0.363 96 c C -0.034 173.799 174.090 -0.429 0.000 1.213 96 c CA -0.548 55.263 56.329 -0.864 0.000 2.363 96 c CB 0.064 41.830 42.510 -1.241 0.000 2.397 96 c HN 1.028 nan 8.230 nan 0.000 0.573 97 A N 3.360 125.908 122.820 -0.452 0.000 2.465 97 A HA 0.676 4.996 4.320 -0.000 0.000 0.292 97 A C -0.585 176.910 177.584 -0.149 0.000 1.041 97 A CA -0.472 51.284 52.037 -0.469 0.000 0.718 97 A CB 0.962 19.343 19.000 -1.032 0.000 1.266 97 A HN 0.945 nan 8.150 nan 0.000 0.403 98 R N 1.539 121.991 120.500 -0.080 0.000 2.347 98 R HA 0.373 4.713 4.340 -0.000 0.000 0.304 98 R C -0.031 176.319 176.300 0.084 0.000 1.072 98 R CA 0.262 56.403 56.100 0.068 0.000 0.980 98 R CB 1.145 31.544 30.300 0.166 0.000 0.986 98 R HN 0.770 nan 8.270 nan 0.000 0.448 99 S N 4.591 120.338 115.700 0.078 0.000 2.541 99 S HA 0.372 4.842 4.470 -0.000 0.000 0.283 99 S C -1.519 173.163 174.600 0.137 0.000 1.196 99 S CA -1.676 56.519 58.200 -0.008 0.000 1.062 99 S CB 1.288 64.406 63.200 -0.137 0.000 1.009 99 S HN 0.485 nan 8.310 nan 0.000 0.502 100 P HA 0.027 nan 4.420 nan 0.000 0.233 100 P C 0.265 177.475 177.300 -0.150 0.000 1.167 100 P CA 0.292 63.461 63.100 0.114 0.000 0.770 100 P CB -0.159 31.602 31.700 0.102 0.000 0.837 101 S N -0.424 115.176 115.700 -0.167 0.000 2.687 101 S HA 0.228 4.698 4.470 -0.000 0.000 0.283 101 S C 1.132 175.608 174.600 -0.206 0.000 1.170 101 S CA -0.673 57.394 58.200 -0.222 0.000 1.008 101 S CB 0.401 63.445 63.200 -0.260 0.000 1.026 101 S HN 0.172 nan 8.310 nan 0.000 0.541 102 Y N 1.336 121.499 120.300 -0.228 0.000 2.337 102 Y HA 0.480 5.030 4.550 -0.001 0.000 0.293 102 Y C 0.368 176.217 175.900 -0.086 0.000 1.123 102 Y CA -0.140 57.859 58.100 -0.167 0.000 1.201 102 Y CB 0.082 38.474 38.460 -0.113 0.000 1.011 102 Y HN 0.612 nan 8.280 nan 0.000 0.545 103 I N -0.337 119.819 120.570 -0.690 0.000 2.828 103 I HA 0.374 4.544 4.170 -0.000 0.000 0.302 103 I C -1.316 174.554 176.117 -0.412 0.000 1.101 103 I CA -1.217 59.773 61.300 -0.516 0.000 1.031 103 I CB 2.036 39.585 38.000 -0.752 0.000 1.231 103 I HN 0.111 nan 8.210 nan 0.000 0.427 104 c N 5.288 123.746 118.600 -0.236 0.000 2.135 104 c HA 0.600 5.170 4.570 -0.000 0.000 0.345 104 c C 0.715 174.605 174.090 -0.333 0.000 1.067 104 c CA 0.218 56.419 56.329 -0.214 0.000 1.517 104 c CB -1.449 41.108 42.510 0.079 0.000 1.923 104 c HN 0.758 nan 8.230 nan 0.000 0.466 105 S N 2.434 117.696 115.700 -0.730 0.000 3.041 105 S HA 0.516 4.986 4.470 -0.000 0.000 0.244 105 S C -0.106 173.471 174.600 -1.705 0.000 0.837 105 S CA 0.185 57.753 58.200 -1.053 0.000 1.206 105 S CB -0.196 62.697 63.200 -0.511 0.000 1.218 105 S HN 1.257 nan 8.310 nan 0.000 0.591 106 G N -0.261 107.414 108.800 -1.875 0.000 2.356 106 G HA2 0.497 4.457 3.960 -0.000 0.000 0.294 106 G HA3 0.497 4.457 3.960 -0.000 0.000 0.294 106 G C 0.637 175.122 174.900 -0.691 0.000 1.423 106 G CA 0.050 44.265 45.100 -1.475 0.000 0.806 106 G HN 0.623 nan 8.290 nan 0.000 0.527 107 G N -0.590 108.026 108.800 -0.306 0.000 2.550 107 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.222 107 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.222 107 G C 1.920 176.725 174.900 -0.158 0.000 1.113 107 G CA 2.926 47.971 45.100 -0.091 0.000 0.748 107 G HN 1.721 nan 8.290 nan 0.000 0.585 108 T N -2.923 111.495 114.554 -0.226 0.000 3.007 108 T HA -0.065 4.285 4.350 -0.000 0.000 0.270 108 T C 1.470 176.010 174.700 -0.267 0.000 1.107 108 T CA 0.670 62.642 62.100 -0.212 0.000 1.118 108 T CB -0.699 68.038 68.868 -0.219 0.000 0.889 108 T HN 0.133 nan 8.240 nan 0.000 0.506 109 c N 4.377 122.763 118.600 -0.356 0.000 2.612 109 c HA 0.577 5.147 4.570 -0.000 0.000 0.403 109 c C 0.739 174.445 174.090 -0.641 0.000 1.056 109 c CA -1.068 54.989 56.329 -0.452 0.000 1.256 109 c CB -2.668 39.569 42.510 -0.453 0.000 1.741 109 c HN 0.511 nan 8.230 nan 0.000 0.542 110 V N 2.626 122.196 119.914 -0.573 0.000 3.177 110 V HA 0.760 4.880 4.120 -0.000 0.000 0.319 110 V C -0.652 175.006 176.094 -0.726 0.000 1.125 110 V CA -0.881 61.033 62.300 -0.643 0.000 1.029 110 V CB 1.724 33.455 31.823 -0.154 0.000 1.119 110 V HN 0.398 nan 8.190 nan 0.000 0.452 111 F N 1.616 121.582 119.950 0.026 0.000 2.363 111 F HA 0.418 4.944 4.527 -0.000 0.000 0.366 111 F C 0.750 176.546 175.800 -0.005 0.000 1.083 111 F CA -0.841 57.099 58.000 -0.100 0.000 1.176 111 F CB 0.652 39.472 39.000 -0.299 0.000 1.432 111 F HN 0.721 nan 8.300 nan 0.000 0.482 112 D N -0.613 119.820 120.400 0.055 0.000 2.249 112 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 112 D C 0.027 176.205 176.300 -0.204 0.000 0.962 112 D CA 1.032 54.985 54.000 -0.077 0.000 0.860 112 D CB -0.255 40.452 40.800 -0.154 0.000 0.955 112 D HN 0.438 nan 8.370 nan 0.000 0.505 113 H N -1.947 117.217 119.070 0.156 0.000 2.600 113 H HA 0.510 5.066 4.556 -0.000 0.000 0.357 113 H C -1.198 174.191 175.328 0.101 0.000 1.106 113 H CA -0.943 55.221 56.048 0.193 0.000 1.193 113 H CB 1.236 31.056 29.762 0.096 0.000 1.594 113 H HN -0.063 nan 8.280 nan 0.000 0.526 114 W N 1.023 122.409 121.300 0.143 0.000 2.864 114 W HA 0.573 5.232 4.660 -0.001 0.000 0.343 114 W C 0.646 177.213 176.519 0.080 0.000 1.109 114 W CA -0.928 56.458 57.345 0.069 0.000 1.192 114 W CB 1.195 30.637 29.460 -0.030 0.000 1.426 114 W HN 0.763 nan 8.180 nan 0.000 0.529 115 G N 1.019 110.007 108.800 0.312 0.000 2.570 115 G HA2 0.215 4.175 3.960 -0.000 0.000 0.276 115 G HA3 0.215 4.175 3.960 -0.000 0.000 0.276 115 G C 0.671 175.758 174.900 0.310 0.000 1.346 115 G CA -0.111 45.127 45.100 0.231 0.000 1.034 115 G HN 0.498 nan 8.290 nan 0.000 0.512 116 Q N -0.793 119.139 119.800 0.221 0.000 2.339 116 Q HA 0.310 4.650 4.340 -0.000 0.000 0.205 116 Q C 0.702 176.833 176.000 0.219 0.000 0.925 116 Q CA 1.205 57.129 55.803 0.201 0.000 0.898 116 Q CB 0.279 29.087 28.738 0.116 0.000 1.013 116 Q HN 1.743 nan 8.270 nan 0.000 0.504 117 G N -0.129 108.754 108.800 0.138 0.000 2.435 117 G HA2 0.085 4.044 3.960 -0.000 0.000 0.603 117 G HA3 0.085 4.044 3.960 -0.000 0.000 0.603 117 G C -1.140 173.725 174.900 -0.059 0.000 1.496 117 G CA -0.358 44.696 45.100 -0.078 0.000 0.896 117 G HN 0.041 nan 8.290 nan 0.000 0.657 118 T N 2.354 116.847 114.554 -0.102 0.000 3.133 118 T HA 0.348 4.698 4.350 -0.000 0.000 0.368 118 T C -0.152 174.532 174.700 -0.027 0.000 1.190 118 T CA -0.477 61.611 62.100 -0.021 0.000 1.282 118 T CB 0.964 69.862 68.868 0.051 0.000 1.042 118 T HN 0.930 nan 8.240 nan 0.000 0.536 119 L N 4.982 126.185 121.223 -0.034 0.000 2.565 119 L HA 0.355 4.695 4.340 -0.000 0.000 0.275 119 L C -0.364 176.479 176.870 -0.045 0.000 1.137 119 L CA 0.248 55.079 54.840 -0.016 0.000 0.915 119 L CB -0.191 41.860 42.059 -0.012 0.000 1.232 119 L HN 0.320 nan 8.230 nan 0.000 0.473 120 V N 5.246 125.116 119.914 -0.074 0.000 2.407 120 V HA 0.515 4.635 4.120 -0.000 0.000 0.278 120 V C 0.408 176.469 176.094 -0.055 0.000 1.037 120 V CA -0.370 61.847 62.300 -0.139 0.000 0.900 120 V CB 1.622 33.230 31.823 -0.358 0.000 0.983 120 V HN 0.887 nan 8.190 nan 0.000 0.459 121 T N 4.072 118.598 114.554 -0.046 0.000 2.912 121 T HA 0.697 5.047 4.350 -0.000 0.000 0.288 121 T C -0.614 174.073 174.700 -0.023 0.000 1.030 121 T CA -0.579 61.511 62.100 -0.016 0.000 1.020 121 T CB 1.996 70.858 68.868 -0.011 0.000 1.056 121 T HN 0.323 nan 8.240 nan 0.000 0.480 122 V N 2.028 121.938 119.914 -0.006 0.000 2.443 122 V HA 0.386 4.505 4.120 -0.000 0.000 0.293 122 V C 0.155 176.247 176.094 -0.003 0.000 1.021 122 V CA -0.932 61.364 62.300 -0.008 0.000 0.848 122 V CB 1.560 33.383 31.823 0.001 0.000 0.998 122 V HN 1.010 nan 8.190 nan 0.000 0.424 123 S N 3.077 118.772 115.700 -0.008 0.000 2.579 123 S HA 0.389 4.858 4.470 -0.000 0.000 0.275 123 S C 0.699 175.298 174.600 -0.003 0.000 1.345 123 S CA -0.462 57.735 58.200 -0.005 0.000 1.031 123 S CB 0.946 64.141 63.200 -0.008 0.000 0.892 123 S HN 0.961 nan 8.310 nan 0.000 0.529 140 Q N 5.535 125.374 119.800 0.064 0.000 3.088 140 Q HA 0.545 4.885 4.340 -0.000 0.000 0.205 140 Q C -2.902 173.146 176.000 0.080 0.000 0.782 140 Q CA -0.666 55.173 55.803 0.060 0.000 0.897 140 Q CB 1.252 30.017 28.738 0.044 0.000 1.495 140 Q HN 0.704 nan 8.270 nan 0.000 0.459 141 P HA 0.394 nan 4.420 nan 0.000 0.270 141 P C 0.473 177.819 177.300 0.077 0.000 1.223 141 P CA -0.068 63.094 63.100 0.104 0.000 0.785 141 P CB 0.944 32.703 31.700 0.097 0.000 0.923 142 G N -0.117 108.730 108.800 0.079 0.000 3.192 142 G HA2 0.343 4.303 3.960 -0.000 0.000 0.239 142 G HA3 0.343 4.303 3.960 -0.000 0.000 0.239 142 G C -0.058 174.845 174.900 0.006 0.000 1.084 142 G CA -0.045 45.073 45.100 0.029 0.000 0.784 142 G HN 0.322 nan 8.290 nan 0.000 0.540 143 L N -0.136 121.103 121.223 0.027 0.000 2.359 143 L HA 0.492 4.831 4.340 -0.000 0.000 0.256 143 L C -0.740 176.144 176.870 0.024 0.000 1.026 143 L CA -0.833 54.010 54.840 0.006 0.000 0.828 143 L CB 2.631 44.676 42.059 -0.024 0.000 1.406 143 L HN -0.209 nan 8.230 nan 0.000 0.413 144 T N 1.349 115.913 114.554 0.016 0.000 2.743 144 T HA 0.398 4.748 4.350 -0.000 0.000 0.292 144 T C -0.603 174.118 174.700 0.036 0.000 0.972 144 T CA -0.342 61.775 62.100 0.027 0.000 0.967 144 T CB 0.822 69.704 68.868 0.023 0.000 0.926 144 T HN 0.384 nan 8.240 nan 0.000 0.459 145 Q N 3.640 123.465 119.800 0.042 0.000 2.275 145 Q HA 0.301 4.640 4.340 -0.000 0.000 0.266 145 Q C -2.491 173.536 176.000 0.046 0.000 1.002 145 Q CA -2.132 53.705 55.803 0.056 0.000 0.761 145 Q CB 2.246 31.014 28.738 0.050 0.000 1.255 145 Q HN 0.399 nan 8.270 nan 0.000 0.446 146 P HA -0.090 nan 4.420 nan 0.000 0.264 146 P C -2.177 175.139 177.300 0.026 0.000 1.173 146 P CA -0.519 62.601 63.100 0.033 0.000 0.761 146 P CB 0.340 32.059 31.700 0.032 0.000 0.794 147 P HA -0.005 nan 4.420 nan 0.000 0.230 147 P C -0.204 177.099 177.300 0.005 0.000 1.168 147 P CA 0.777 63.882 63.100 0.008 0.000 0.793 147 P CB 0.571 32.277 31.700 0.010 0.000 0.851 148 S N -0.984 114.722 115.700 0.010 0.000 2.540 148 S HA 0.536 5.006 4.470 -0.000 0.000 0.275 148 S C -0.928 173.678 174.600 0.009 0.000 1.123 148 S CA -0.559 57.646 58.200 0.008 0.000 0.907 148 S CB 2.447 65.650 63.200 0.006 0.000 1.081 148 S HN -0.241 nan 8.310 nan 0.000 0.476 149 V N 2.191 122.109 119.914 0.008 0.000 2.668 149 V HA 0.613 4.732 4.120 -0.000 0.000 0.304 149 V C -0.968 175.122 176.094 -0.006 0.000 1.071 149 V CA -0.633 61.664 62.300 -0.005 0.000 0.894 149 V CB 2.198 34.011 31.823 -0.018 0.000 1.008 149 V HN 0.922 nan 8.190 nan 0.000 0.425 150 S N 5.152 120.845 115.700 -0.012 0.000 2.733 150 S HA 0.646 5.115 4.470 -0.000 0.000 0.307 150 S C -0.720 173.869 174.600 -0.019 0.000 1.127 150 S CA -0.956 57.237 58.200 -0.010 0.000 1.097 150 S CB 1.139 64.336 63.200 -0.005 0.000 1.003 150 S HN 0.660 nan 8.310 nan 0.000 0.477 151 K N 1.165 121.550 120.400 -0.025 0.000 2.435 151 K HA 0.614 4.934 4.320 -0.000 0.000 0.251 151 K C 0.158 176.743 176.600 -0.026 0.000 0.954 151 K CA -0.947 55.321 56.287 -0.032 0.000 0.820 151 K CB 2.272 34.742 32.500 -0.051 0.000 1.292 151 K HN 0.640 nan 8.250 nan 0.000 0.436 152 G N 1.132 109.917 108.800 -0.024 0.000 2.503 152 G HA2 0.259 4.218 3.960 -0.000 0.000 0.257 152 G HA3 0.259 4.218 3.960 -0.000 0.000 0.257 152 G C -0.358 174.531 174.900 -0.018 0.000 1.214 152 G CA -0.526 44.563 45.100 -0.017 0.000 0.839 152 G HN 0.434 nan 8.290 nan 0.000 0.559 153 L N 1.140 122.357 121.223 -0.010 0.000 2.653 153 L HA -0.023 4.316 4.340 -0.000 0.000 0.288 153 L C 1.828 178.690 176.870 -0.014 0.000 1.243 153 L CA 1.351 56.187 54.840 -0.007 0.000 0.906 153 L CB -0.351 41.708 42.059 -0.000 0.000 1.154 153 L HN 0.981 nan 8.230 nan 0.000 0.498 154 R N 0.689 121.180 120.500 -0.016 0.000 3.977 154 R HA -0.219 4.121 4.340 -0.000 0.000 0.428 154 R C 0.357 176.637 176.300 -0.032 0.000 1.079 154 R CA 1.411 57.498 56.100 -0.021 0.000 1.269 154 R CB -0.643 29.649 30.300 -0.013 0.000 1.856 154 R HN 0.838 nan 8.270 nan 0.000 0.551 155 Q N 0.256 120.033 119.800 -0.038 0.000 2.527 155 Q HA 0.148 4.488 4.340 -0.000 0.000 0.189 155 Q C 0.559 176.516 176.000 -0.071 0.000 1.116 155 Q CA 1.153 56.927 55.803 -0.048 0.000 1.169 155 Q CB 0.563 29.273 28.738 -0.046 0.000 1.211 155 Q HN 0.380 nan 8.270 nan 0.000 0.649 156 T N -3.061 111.443 114.554 -0.083 0.000 2.887 156 T HA 0.819 5.169 4.350 -0.000 0.000 0.288 156 T C -0.922 173.700 174.700 -0.131 0.000 1.021 156 T CA -0.826 61.204 62.100 -0.116 0.000 1.000 156 T CB 1.825 70.629 68.868 -0.106 0.000 1.034 156 T HN 0.596 nan 8.240 nan 0.000 0.467 157 A N 1.456 124.166 122.820 -0.184 0.000 2.380 157 A HA 0.835 5.154 4.320 -0.000 0.000 0.315 157 A C -0.251 177.194 177.584 -0.232 0.000 1.101 157 A CA -0.951 50.966 52.037 -0.199 0.000 0.771 157 A CB 1.555 20.413 19.000 -0.236 0.000 1.287 157 A HN 0.906 nan 8.150 nan 0.000 0.436 158 T N 2.107 116.539 114.554 -0.202 0.000 2.985 158 T HA 0.464 4.813 4.350 -0.000 0.000 0.315 158 T C -1.008 173.575 174.700 -0.195 0.000 1.001 158 T CA -0.141 61.836 62.100 -0.204 0.000 1.016 158 T CB 0.299 69.088 68.868 -0.132 0.000 0.993 158 T HN 0.369 nan 8.240 nan 0.000 0.454 159 L N 3.844 124.888 121.223 -0.299 0.000 2.307 159 L HA 0.668 5.008 4.340 -0.000 0.000 0.282 159 L C 0.833 177.665 176.870 -0.063 0.000 1.051 159 L CA -0.108 54.593 54.840 -0.231 0.000 0.804 159 L CB 1.428 43.218 42.059 -0.449 0.000 1.197 159 L HN 0.751 nan 8.230 nan 0.000 0.431 160 T N -0.699 113.937 114.554 0.136 0.000 2.863 160 T HA 0.576 4.925 4.350 -0.000 0.000 0.285 160 T C -0.716 174.164 174.700 0.300 0.000 1.009 160 T CA -0.772 61.464 62.100 0.228 0.000 0.989 160 T CB 1.457 70.388 68.868 0.106 0.000 1.004 160 T HN 0.635 nan 8.240 nan 0.000 0.455 161 c N 3.253 122.027 118.600 0.289 0.000 2.396 161 c HA 0.792 5.362 4.570 -0.000 0.000 0.321 161 c C -0.076 174.055 174.090 0.068 0.000 1.233 161 c CA -0.016 56.378 56.329 0.108 0.000 1.440 161 c CB 0.124 42.579 42.510 -0.092 0.000 2.110 161 c HN 1.093 nan 8.230 nan 0.000 0.473 162 T N 4.278 118.854 114.554 0.037 0.000 2.912 162 T HA 0.878 5.228 4.350 -0.000 0.000 0.288 162 T C 0.387 175.088 174.700 0.002 0.000 1.030 162 T CA 0.025 62.139 62.100 0.024 0.000 1.020 162 T CB 1.776 70.660 68.868 0.027 0.000 1.056 162 T HN 1.141 nan 8.240 nan 0.000 0.480 163 G N 1.588 110.386 108.800 -0.003 0.000 2.871 163 G HA2 0.643 4.603 3.960 -0.000 0.000 0.282 163 G HA3 0.643 4.603 3.960 -0.000 0.000 0.282 163 G C -1.136 173.758 174.900 -0.010 0.000 1.212 163 G CA -0.700 44.391 45.100 -0.016 0.000 0.812 163 G HN 0.811 nan 8.290 nan 0.000 0.547 164 N N -2.692 115.997 118.700 -0.017 0.000 3.550 164 N HA 0.435 5.175 4.740 -0.000 0.000 0.345 164 N C 1.023 176.526 175.510 -0.013 0.000 1.647 164 N CA 0.449 53.492 53.050 -0.012 0.000 0.737 164 N CB 0.946 39.425 38.487 -0.013 0.000 2.178 164 N HN 0.456 nan 8.380 nan 0.000 0.638 165 S N -1.383 114.312 115.700 -0.010 0.000 2.428 165 S HA -0.001 4.468 4.470 -0.000 0.000 0.230 165 S C 0.512 175.108 174.600 -0.007 0.000 1.014 165 S CA 0.777 58.974 58.200 -0.005 0.000 0.957 165 S CB -0.877 62.322 63.200 -0.002 0.000 0.784 165 S HN 0.505 nan 8.310 nan 0.000 0.499 166 N N 1.736 120.426 118.700 -0.017 0.000 2.467 166 N HA 0.021 4.760 4.740 -0.000 0.000 0.184 166 N C 0.571 176.062 175.510 -0.033 0.000 1.106 166 N CA 0.910 53.948 53.050 -0.021 0.000 0.892 166 N CB -0.045 38.421 38.487 -0.036 0.000 0.969 166 N HN 0.748 nan 8.380 nan 0.000 0.454 167 N N -0.845 117.833 118.700 -0.038 0.000 3.192 167 N HA 0.019 4.758 4.740 -0.000 0.000 0.177 167 N C 1.232 176.727 175.510 -0.026 0.000 1.460 167 N CA -0.157 52.863 53.050 -0.049 0.000 1.146 167 N CB -0.156 38.274 38.487 -0.095 0.000 1.095 167 N HN -0.252 nan 8.380 nan 0.000 0.559 168 V N 0.927 120.822 119.914 -0.032 0.000 2.490 168 V HA -0.040 4.080 4.120 -0.000 0.000 0.250 168 V C 2.442 178.535 176.094 -0.001 0.000 1.061 168 V CA 2.110 64.400 62.300 -0.017 0.000 1.064 168 V CB -1.637 30.178 31.823 -0.014 0.000 0.670 168 V HN 0.630 nan 8.190 nan 0.000 0.461 169 G N 0.652 109.451 108.800 -0.002 0.000 2.586 169 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 169 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 169 G C 1.371 176.275 174.900 0.006 0.000 1.216 169 G CA 1.735 46.837 45.100 0.003 0.000 0.786 169 G HN 0.648 nan 8.290 nan 0.000 0.583 170 N N -0.726 117.978 118.700 0.008 0.000 2.414 170 N HA 0.040 4.780 4.740 -0.000 0.000 0.189 170 N C 2.288 177.804 175.510 0.011 0.000 1.039 170 N CA 0.508 53.564 53.050 0.010 0.000 0.889 170 N CB -0.006 38.489 38.487 0.015 0.000 1.085 170 N HN 0.155 nan 8.380 nan 0.000 0.442 171 Q N 0.414 120.225 119.800 0.020 0.000 2.245 171 Q HA 0.204 4.544 4.340 -0.000 0.000 0.201 171 Q C 0.613 176.617 176.000 0.007 0.000 0.955 171 Q CA 0.713 56.528 55.803 0.019 0.000 0.870 171 Q CB 0.097 28.873 28.738 0.063 0.000 0.945 171 Q HN 0.398 nan 8.270 nan 0.000 0.461 172 G N -0.652 108.153 108.800 0.008 0.000 2.795 172 G HA2 0.096 4.056 3.960 -0.000 0.000 0.664 172 G HA3 0.096 4.056 3.960 -0.000 0.000 0.664 172 G C -0.795 174.106 174.900 0.000 0.000 1.381 172 G CA -0.609 44.499 45.100 0.013 0.000 0.853 172 G HN 0.566 nan 8.290 nan 0.000 0.545 173 A N -0.538 122.290 122.820 0.012 0.000 2.430 173 A HA 1.154 5.474 4.320 -0.000 0.000 0.300 173 A C 0.210 177.800 177.584 0.010 0.000 1.124 173 A CA 0.358 52.374 52.037 -0.035 0.000 0.766 173 A CB 1.735 20.675 19.000 -0.100 0.000 1.328 173 A HN 2.696 nan 8.150 nan 0.000 0.424 174 A N -0.133 122.657 122.820 -0.050 0.000 2.374 174 A HA 0.669 4.989 4.320 -0.000 0.000 0.305 174 A C -1.403 176.187 177.584 0.009 0.000 1.053 174 A CA -0.389 51.683 52.037 0.058 0.000 0.726 174 A CB 0.538 19.579 19.000 0.069 0.000 1.229 174 A HN 0.789 nan 8.150 nan 0.000 0.431 175 W N 0.863 122.247 121.300 0.140 0.000 2.415 175 W HA 0.747 5.406 4.660 -0.001 0.000 0.355 175 W C -0.265 176.387 176.519 0.221 0.000 1.161 175 W CA -0.364 57.094 57.345 0.189 0.000 1.315 175 W CB 1.362 30.914 29.460 0.154 0.000 1.261 175 W HN 0.518 nan 8.180 nan 0.000 0.636 176 L N 1.406 122.975 121.223 0.577 0.000 2.526 176 L HA 0.234 4.574 4.340 -0.000 0.000 0.263 176 L C -0.598 176.489 176.870 0.362 0.000 0.943 176 L CA -0.875 54.192 54.840 0.378 0.000 0.859 176 L CB 2.144 44.391 42.059 0.313 0.000 1.313 176 L HN 0.361 nan 8.230 nan 0.000 0.406 177 Q N 3.114 122.999 119.800 0.143 0.000 2.256 177 Q HA 0.480 4.820 4.340 -0.000 0.000 0.257 177 Q C -1.211 174.653 176.000 -0.228 0.000 0.936 177 Q CA -0.489 55.242 55.803 -0.120 0.000 0.903 177 Q CB 2.036 30.736 28.738 -0.062 0.000 1.263 177 Q HN 0.599 nan 8.270 nan 0.000 0.440 178 Q N 2.772 122.374 119.800 -0.330 0.000 2.350 178 Q HA 0.250 4.590 4.340 -0.000 0.000 0.255 178 Q C -1.708 174.140 176.000 -0.254 0.000 0.951 178 Q CA -0.513 55.151 55.803 -0.231 0.000 0.751 178 Q CB 1.018 29.684 28.738 -0.120 0.000 1.296 178 Q HN 0.760 nan 8.270 nan 0.000 0.453 179 H N 1.141 120.155 119.070 -0.093 0.000 2.562 179 H HA 0.101 4.657 4.556 -0.001 0.000 0.352 179 H C -0.176 175.179 175.328 0.044 0.000 1.125 179 H CA -0.082 55.960 56.048 -0.011 0.000 1.379 179 H CB 0.978 30.766 29.762 0.044 0.000 1.464 179 H HN 0.480 nan 8.280 nan 0.000 0.563 180 Q N 1.597 121.492 119.800 0.159 0.000 2.269 180 Q HA -0.059 4.281 4.340 -0.000 0.000 0.300 180 Q C 0.935 176.979 176.000 0.072 0.000 1.070 180 Q CA 1.336 57.193 55.803 0.089 0.000 0.957 180 Q CB 0.301 29.079 28.738 0.066 0.000 1.131 180 Q HN 1.080 nan 8.270 nan 0.000 0.377 181 G N 3.691 112.502 108.800 0.018 0.000 2.729 181 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.216 181 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.216 181 G C -0.136 174.709 174.900 -0.091 0.000 1.252 181 G CA 0.287 45.342 45.100 -0.075 0.000 0.751 181 G HN 0.767 nan 8.290 nan 0.000 0.527 182 H N 3.960 123.047 119.070 0.029 0.000 2.679 182 H HA 0.461 5.017 4.556 -0.000 0.000 0.369 182 H C -1.674 173.625 175.328 -0.048 0.000 1.178 182 H CA -0.031 56.021 56.048 0.006 0.000 1.419 182 H CB 0.636 30.391 29.762 -0.013 0.000 1.458 182 H HN 0.382 nan 8.280 nan 0.000 0.605 183 P HA 0.131 nan 4.420 nan 0.000 0.276 183 P C -2.597 174.395 177.300 -0.514 0.000 1.252 183 P CA -1.535 61.369 63.100 -0.326 0.000 0.802 183 P CB 0.487 32.089 31.700 -0.163 0.000 1.035 184 P HA 0.254 nan 4.420 nan 0.000 0.275 184 P C -0.511 176.258 177.300 -0.885 0.000 1.266 184 P CA -0.073 62.463 63.100 -0.940 0.000 0.793 184 P CB 0.361 31.281 31.700 -1.299 0.000 1.074 185 K N -0.666 119.455 120.400 -0.467 0.000 2.533 185 K HA 0.622 4.942 4.320 -0.000 0.000 0.272 185 K C -1.621 174.966 176.600 -0.022 0.000 0.985 185 K CA -1.114 55.053 56.287 -0.200 0.000 0.876 185 K CB 0.803 33.236 32.500 -0.111 0.000 1.452 185 K HN 0.151 nan 8.250 nan 0.000 0.439 186 L N 2.801 124.056 121.223 0.054 0.000 2.281 186 L HA 0.281 4.620 4.340 -0.000 0.000 0.285 186 L C 0.228 177.091 176.870 -0.011 0.000 1.074 186 L CA -0.200 54.676 54.840 0.061 0.000 0.817 186 L CB 0.724 42.771 42.059 -0.019 0.000 1.168 186 L HN 0.816 nan 8.230 nan 0.000 0.434 187 L N 2.714 123.982 121.223 0.074 0.000 2.298 187 L HA 0.238 4.577 4.340 -0.000 0.000 0.209 187 L C 0.510 177.398 176.870 0.029 0.000 1.084 187 L CA 0.419 55.295 54.840 0.060 0.000 0.816 187 L CB -0.234 41.947 42.059 0.203 0.000 0.967 187 L HN 0.774 nan 8.230 nan 0.000 0.460 188 S N -2.511 113.213 115.700 0.040 0.000 2.547 188 S HA 0.501 4.970 4.470 -0.000 0.000 0.270 188 S C -1.079 173.488 174.600 -0.056 0.000 1.150 188 S CA -0.888 57.315 58.200 0.005 0.000 0.850 188 S CB 1.123 64.422 63.200 0.166 0.000 1.118 188 S HN 0.006 nan 8.310 nan 0.000 0.461 189 Y N 1.033 121.395 120.300 0.103 0.000 2.340 189 Y HA 0.525 5.075 4.550 -0.001 0.000 0.327 189 Y C 2.248 178.186 175.900 0.063 0.000 1.321 189 Y CA -0.804 57.333 58.100 0.061 0.000 1.433 189 Y CB 0.529 39.007 38.460 0.030 0.000 1.373 189 Y HN 0.858 nan 8.280 nan 0.000 0.538 190 R N 1.138 121.769 120.500 0.218 0.000 2.127 190 R HA -0.184 4.155 4.340 -0.000 0.000 0.238 190 R C 0.823 177.185 176.300 0.105 0.000 1.134 190 R CA 1.879 58.046 56.100 0.111 0.000 0.975 190 R CB -0.299 30.026 30.300 0.041 0.000 0.865 190 R HN 0.836 nan 8.270 nan 0.000 0.447 191 N N 0.337 119.105 118.700 0.114 0.000 2.370 191 N HA -0.073 4.667 4.740 -0.000 0.000 0.198 191 N C -0.708 174.871 175.510 0.115 0.000 1.156 191 N CA 0.794 53.895 53.050 0.086 0.000 0.839 191 N CB -0.396 38.120 38.487 0.048 0.000 0.989 191 N HN 0.322 nan 8.380 nan 0.000 0.468 192 N N -0.528 118.266 118.700 0.158 0.000 2.708 192 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 192 N C -1.422 174.177 175.510 0.149 0.000 1.123 192 N CA 1.015 54.159 53.050 0.156 0.000 0.739 192 N CB -1.411 37.150 38.487 0.123 0.000 1.113 192 N HN 0.373 nan 8.380 nan 0.000 0.561 193 D N 0.699 121.214 120.400 0.192 0.000 2.302 193 D HA 0.194 4.834 4.640 -0.000 0.000 0.248 193 D C 0.768 177.223 176.300 0.257 0.000 1.094 193 D CA -0.336 53.781 54.000 0.195 0.000 0.897 193 D CB 0.643 41.546 40.800 0.171 0.000 1.200 193 D HN 0.351 nan 8.370 nan 0.000 0.429 194 R N 1.276 121.875 120.500 0.166 0.000 2.368 194 R HA 0.604 4.944 4.340 -0.000 0.000 0.302 194 R C -2.512 173.858 176.300 0.116 0.000 1.002 194 R CA -1.534 54.622 56.100 0.093 0.000 0.929 194 R CB 0.268 30.605 30.300 0.061 0.000 1.073 194 R HN 0.098 nan 8.270 nan 0.000 0.464 195 P HA -0.048 nan 4.420 nan 0.000 0.271 195 P C 0.383 177.719 177.300 0.059 0.000 1.238 195 P CA -0.190 62.949 63.100 0.064 0.000 0.794 195 P CB 0.657 32.307 31.700 -0.082 0.000 0.959 196 S N 0.026 115.773 115.700 0.078 0.000 2.353 196 S HA -0.192 4.278 4.470 -0.000 0.000 0.222 196 S C 2.207 176.821 174.600 0.023 0.000 1.035 196 S CA 1.427 59.661 58.200 0.055 0.000 1.025 196 S CB -2.038 61.201 63.200 0.065 0.000 0.902 196 S HN 0.628 nan 8.310 nan 0.000 0.440 197 G N 3.636 112.444 108.800 0.013 0.000 2.679 197 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.222 197 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.222 197 G C 0.698 175.569 174.900 -0.049 0.000 1.164 197 G CA 1.335 46.425 45.100 -0.016 0.000 0.769 197 G HN 0.510 nan 8.290 nan 0.000 0.610 198 I N 1.220 121.749 120.570 -0.069 0.000 2.581 198 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 198 I C 1.138 177.206 176.117 -0.082 0.000 1.047 198 I CA -1.171 60.047 61.300 -0.136 0.000 1.374 198 I CB 0.839 38.738 38.000 -0.169 0.000 1.423 198 I HN 0.255 nan 8.210 nan 0.000 0.549 199 S N 4.539 120.173 115.700 -0.109 0.000 2.596 199 S HA 0.071 4.541 4.470 -0.000 0.000 0.260 199 S C 0.973 175.630 174.600 0.096 0.000 1.336 199 S CA -0.306 57.903 58.200 0.015 0.000 0.993 199 S CB 0.883 64.122 63.200 0.066 0.000 0.923 199 S HN 0.719 nan 8.310 nan 0.000 0.567 200 E N 0.996 121.254 120.200 0.096 0.000 2.481 200 E HA -0.092 4.257 4.350 -0.000 0.000 0.195 200 E C 1.246 177.906 176.600 0.101 0.000 1.047 200 E CA 0.183 56.635 56.400 0.087 0.000 0.867 200 E CB -0.236 29.495 29.700 0.052 0.000 0.858 200 E HN 0.888 nan 8.360 nan 0.000 0.513 201 R N 0.116 120.707 120.500 0.151 0.000 2.310 201 R HA 0.209 4.549 4.340 -0.000 0.000 0.202 201 R C 0.063 176.358 176.300 -0.009 0.000 0.933 201 R CA -0.005 56.133 56.100 0.063 0.000 1.054 201 R CB -0.442 29.872 30.300 0.023 0.000 0.985 201 R HN -0.025 nan 8.270 nan 0.000 0.489 202 F N 2.570 122.480 119.950 -0.066 0.000 2.318 202 F HA 0.206 4.732 4.527 -0.001 0.000 0.356 202 F C 0.308 176.049 175.800 -0.098 0.000 1.109 202 F CA -0.930 57.008 58.000 -0.104 0.000 1.234 202 F CB 0.952 39.907 39.000 -0.075 0.000 1.545 202 F HN 0.002 nan 8.300 nan 0.000 0.534 203 S N 1.747 117.435 115.700 -0.020 0.000 2.525 203 S HA 0.900 5.369 4.470 -0.000 0.000 0.290 203 S C -0.389 174.160 174.600 -0.085 0.000 1.152 203 S CA -0.654 57.532 58.200 -0.023 0.000 1.072 203 S CB 1.924 65.107 63.200 -0.027 0.000 1.027 203 S HN 0.486 nan 8.310 nan 0.000 0.500 204 A N 2.018 124.817 122.820 -0.035 0.000 2.374 204 A HA 0.929 5.249 4.320 -0.000 0.000 0.317 204 A C 0.073 177.673 177.584 0.027 0.000 1.094 204 A CA -0.430 51.582 52.037 -0.042 0.000 0.765 204 A CB 1.519 20.538 19.000 0.032 0.000 1.268 204 A HN 1.836 nan 8.150 nan 0.000 0.438 205 S N 1.127 116.852 115.700 0.041 0.000 2.790 205 S HA 0.872 5.342 4.470 -0.000 0.000 0.292 205 S C -0.728 173.930 174.600 0.096 0.000 1.197 205 S CA -0.774 57.464 58.200 0.064 0.000 0.851 205 S CB 1.454 64.671 63.200 0.029 0.000 1.217 205 S HN 1.166 nan 8.310 nan 0.000 0.526 206 R N -0.494 120.051 120.500 0.076 0.000 2.680 206 R HA 0.642 4.982 4.340 -0.000 0.000 0.269 206 R C -1.937 174.394 176.300 0.052 0.000 1.026 206 R CA -0.443 55.706 56.100 0.082 0.000 0.889 206 R CB 2.099 32.450 30.300 0.085 0.000 1.241 206 R HN 0.831 nan 8.270 nan 0.000 0.463 207 S N 1.643 117.371 115.700 0.048 0.000 2.383 207 S HA 0.427 4.897 4.470 -0.000 0.000 0.196 207 S C 0.358 174.975 174.600 0.028 0.000 1.364 207 S CA -0.203 58.017 58.200 0.032 0.000 1.212 207 S CB 1.336 64.552 63.200 0.028 0.000 1.171 207 S HN 1.128 nan 8.310 nan 0.000 0.456 208 G N 3.757 112.571 108.800 0.023 0.000 3.879 208 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.318 208 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.318 208 G C 0.364 175.275 174.900 0.018 0.000 1.344 208 G CA 0.556 45.667 45.100 0.018 0.000 1.024 208 G HN 0.602 nan 8.290 nan 0.000 0.681 209 N N 1.038 119.749 118.700 0.018 0.000 2.197 209 N HA 0.231 4.971 4.740 -0.000 0.000 0.228 209 N C -0.576 174.947 175.510 0.022 0.000 1.212 209 N CA 0.563 53.621 53.050 0.015 0.000 0.883 209 N CB 1.424 39.916 38.487 0.008 0.000 1.107 209 N HN 0.403 nan 8.380 nan 0.000 0.519 210 T N 0.916 115.491 114.554 0.036 0.000 3.068 210 T HA 0.383 4.732 4.350 -0.000 0.000 0.364 210 T C -0.140 174.611 174.700 0.085 0.000 1.161 210 T CA -0.425 61.707 62.100 0.054 0.000 1.155 210 T CB 1.324 70.220 68.868 0.045 0.000 1.060 210 T HN 0.111 nan 8.240 nan 0.000 0.513 211 A N 2.508 125.398 122.820 0.117 0.000 2.401 211 A HA 0.731 5.051 4.320 -0.000 0.000 0.259 211 A C 0.253 178.030 177.584 0.322 0.000 1.103 211 A CA -0.381 51.776 52.037 0.200 0.000 0.789 211 A CB 0.381 19.500 19.000 0.198 0.000 1.035 211 A HN 0.613 nan 8.150 nan 0.000 0.491 212 S N 0.871 116.732 115.700 0.269 0.000 2.614 212 S HA 0.480 4.950 4.470 -0.000 0.000 0.288 212 S C -1.091 173.446 174.600 -0.105 0.000 1.137 212 S CA -0.455 57.822 58.200 0.128 0.000 0.992 212 S CB 1.343 64.561 63.200 0.030 0.000 1.026 212 S HN 0.843 nan 8.310 nan 0.000 0.486 213 L N 3.376 124.271 121.223 -0.547 0.000 2.265 213 L HA 0.604 4.944 4.340 -0.000 0.000 0.289 213 L C -0.324 176.202 176.870 -0.573 0.000 1.033 213 L CA 0.370 54.749 54.840 -0.768 0.000 0.814 213 L CB 1.018 42.161 42.059 -1.527 0.000 1.203 213 L HN 0.574 nan 8.230 nan 0.000 0.423 214 T N 6.980 121.302 114.554 -0.386 0.000 2.733 214 T HA 0.522 4.872 4.350 -0.000 0.000 0.294 214 T C 0.053 174.505 174.700 -0.413 0.000 0.956 214 T CA 0.026 61.921 62.100 -0.341 0.000 0.987 214 T CB 0.015 68.754 68.868 -0.216 0.000 0.920 214 T HN 0.440 nan 8.240 nan 0.000 0.470 215 I N 4.513 124.774 120.570 -0.515 0.000 2.304 215 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 215 I C 1.022 176.897 176.117 -0.403 0.000 1.018 215 I CA -0.598 60.307 61.300 -0.658 0.000 1.260 215 I CB 1.163 38.634 38.000 -0.882 0.000 1.390 215 I HN 0.577 nan 8.210 nan 0.000 0.475 216 T N 1.527 115.894 114.554 -0.312 0.000 2.929 216 T HA 0.606 4.955 4.350 -0.000 0.000 0.284 216 T C 0.735 175.352 174.700 -0.137 0.000 1.014 216 T CA -0.383 61.608 62.100 -0.181 0.000 1.051 216 T CB 1.659 70.455 68.868 -0.121 0.000 1.028 216 T HN 1.031 nan 8.240 nan 0.000 0.485 217 G N 1.641 110.386 108.800 -0.091 0.000 2.359 217 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.298 217 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.298 217 G C -0.057 174.814 174.900 -0.047 0.000 1.030 217 G CA -0.185 44.883 45.100 -0.053 0.000 1.149 217 G HN 0.940 nan 8.290 nan 0.000 0.512 218 L N -0.149 121.035 121.223 -0.065 0.000 2.543 218 L HA 0.210 4.550 4.340 -0.000 0.000 0.285 218 L C 0.789 177.656 176.870 -0.005 0.000 1.236 218 L CA 0.542 55.351 54.840 -0.050 0.000 0.871 218 L CB 0.405 42.430 42.059 -0.056 0.000 1.121 218 L HN 0.387 nan 8.230 nan 0.000 0.501 219 Q N 3.105 122.921 119.800 0.027 0.000 2.456 219 Q HA 0.315 4.655 4.340 -0.000 0.000 0.284 219 Q C -1.853 174.184 176.000 0.062 0.000 1.061 219 Q CA -1.754 54.076 55.803 0.045 0.000 0.799 219 Q CB 1.711 30.485 28.738 0.060 0.000 1.445 219 Q HN 0.197 nan 8.270 nan 0.000 0.411 220 P HA -0.260 nan 4.420 nan 0.000 0.217 220 P C 0.522 177.876 177.300 0.091 0.000 1.162 220 P CA 1.730 64.865 63.100 0.058 0.000 0.901 220 P CB 0.410 32.135 31.700 0.043 0.000 0.793 221 E N -0.042 120.217 120.200 0.098 0.000 2.136 221 E HA -0.227 4.123 4.350 -0.000 0.000 0.208 221 E C 1.646 178.396 176.600 0.250 0.000 1.035 221 E CA 2.014 58.499 56.400 0.142 0.000 0.838 221 E CB -0.854 28.918 29.700 0.122 0.000 0.748 221 E HN 0.406 nan 8.360 nan 0.000 0.459 222 D N 0.537 121.067 120.400 0.217 0.000 2.317 222 D HA -0.074 4.565 4.640 -0.000 0.000 0.211 222 D C 0.059 176.472 176.300 0.189 0.000 0.966 222 D CA 0.537 54.699 54.000 0.270 0.000 0.876 222 D CB -0.408 40.528 40.800 0.226 0.000 0.927 222 D HN 0.511 nan 8.370 nan 0.000 0.519 223 E N 0.748 121.021 120.200 0.121 0.000 2.166 223 E HA 0.460 4.810 4.350 -0.000 0.000 0.279 223 E C -0.139 176.421 176.600 -0.066 0.000 1.095 223 E CA -0.460 55.973 56.400 0.055 0.000 0.888 223 E CB 1.112 30.843 29.700 0.052 0.000 1.041 223 E HN 0.052 nan 8.360 nan 0.000 0.414 224 A N 3.681 126.366 122.820 -0.225 0.000 4.812 224 A HA 0.351 4.670 4.320 -0.000 0.000 0.246 224 A C -1.328 176.024 177.584 -0.387 0.000 0.986 224 A CA -0.835 50.978 52.037 -0.372 0.000 0.616 224 A CB 0.598 19.105 19.000 -0.823 0.000 1.826 224 A HN 0.583 nan 8.150 nan 0.000 0.887 225 D N -0.579 119.552 120.400 -0.447 0.000 2.294 225 D HA 0.640 5.280 4.640 -0.000 0.000 0.250 225 D C -1.492 174.395 176.300 -0.690 0.000 1.058 225 D CA 0.781 54.529 54.000 -0.419 0.000 0.950 225 D CB 0.767 41.428 40.800 -0.230 0.000 1.158 225 D HN 0.350 nan 8.370 nan 0.000 0.453 226 Y N 0.058 120.246 120.300 -0.187 0.000 2.396 226 Y HA 0.349 4.898 4.550 -0.000 0.000 0.332 226 Y C -0.913 174.925 175.900 -0.103 0.000 1.034 226 Y CA -0.948 57.183 58.100 0.053 0.000 1.057 226 Y CB 1.432 40.021 38.460 0.215 0.000 1.220 226 Y HN 0.212 nan 8.280 nan 0.000 0.440 227 Y N 2.037 122.540 120.300 0.339 0.000 2.376 227 Y HA 0.540 5.089 4.550 -0.001 0.000 0.340 227 Y C 0.223 176.075 175.900 -0.080 0.000 0.965 227 Y CA -1.328 56.854 58.100 0.137 0.000 1.078 227 Y CB 1.354 39.882 38.460 0.114 0.000 1.193 227 Y HN 0.754 nan 8.280 nan 0.000 0.452 228 c N 0.900 119.278 118.600 -0.370 0.000 2.382 228 c HA 0.937 5.506 4.570 -0.000 0.000 0.363 228 c C 0.165 174.154 174.090 -0.168 0.000 1.213 228 c CA -0.621 55.262 56.329 -0.742 0.000 2.363 228 c CB 0.538 42.368 42.510 -1.134 0.000 2.397 228 c HN 0.923 nan 8.230 nan 0.000 0.573 229 S N 1.204 116.794 115.700 -0.182 0.000 2.537 229 S HA 0.860 5.330 4.470 -0.000 0.000 0.270 229 S C -0.890 173.593 174.600 -0.194 0.000 1.142 229 S CA -0.277 57.809 58.200 -0.190 0.000 0.870 229 S CB 1.695 64.845 63.200 -0.083 0.000 1.112 229 S HN 1.090 nan 8.310 nan 0.000 0.466 230 T N 1.676 116.085 114.554 -0.242 0.000 2.792 230 T HA 0.455 4.805 4.350 -0.000 0.000 0.303 230 T C -1.757 172.850 174.700 -0.156 0.000 1.310 230 T CA -0.698 61.312 62.100 -0.150 0.000 1.007 230 T CB 1.191 69.992 68.868 -0.112 0.000 1.335 230 T HN 0.769 nan 8.240 nan 0.000 0.504 231 W N 2.762 123.909 121.300 -0.256 0.000 2.311 231 W HA 0.383 5.043 4.660 -0.001 0.000 0.310 231 W C -0.916 175.498 176.519 -0.175 0.000 1.274 231 W CA 0.154 57.347 57.345 -0.253 0.000 1.215 231 W CB 0.745 30.064 29.460 -0.234 0.000 1.227 231 W HN 0.572 nan 8.180 nan 0.000 0.523 232 D N 3.166 123.083 120.400 -0.805 0.000 2.373 232 D HA 0.114 4.754 4.640 -0.000 0.000 0.227 232 D C 0.904 176.858 176.300 -0.578 0.000 1.091 232 D CA -0.200 53.497 54.000 -0.505 0.000 0.840 232 D CB 1.378 41.955 40.800 -0.371 0.000 1.060 232 D HN 0.259 nan 8.370 nan 0.000 0.502 233 S N 1.353 116.947 115.700 -0.176 0.000 2.603 233 S HA -0.076 4.394 4.470 -0.000 0.000 0.220 233 S C 1.564 176.163 174.600 -0.002 0.000 0.967 233 S CA 0.314 58.540 58.200 0.044 0.000 0.920 233 S CB -0.197 63.112 63.200 0.181 0.000 0.773 233 S HN 0.368 nan 8.310 nan 0.000 0.529 234 S N 0.716 116.373 115.700 -0.072 0.000 2.548 234 S HA 0.317 4.787 4.470 -0.000 0.000 0.215 234 S C 1.142 175.709 174.600 -0.055 0.000 0.976 234 S CA -0.292 57.882 58.200 -0.043 0.000 0.908 234 S CB -0.348 62.827 63.200 -0.041 0.000 0.781 234 S HN 0.529 nan 8.310 nan 0.000 0.519 235 L N 0.662 121.813 121.223 -0.121 0.000 2.966 235 L HA 0.362 4.701 4.340 -0.000 0.000 0.262 235 L C 0.139 176.950 176.870 -0.098 0.000 1.165 235 L CA -0.141 54.638 54.840 -0.101 0.000 0.978 235 L CB 0.108 42.086 42.059 -0.134 0.000 1.337 235 L HN 0.164 nan 8.230 nan 0.000 0.563 236 S N 0.926 116.544 115.700 -0.137 0.000 3.550 236 S HA -0.127 4.343 4.470 -0.000 0.000 0.372 236 S C 0.121 174.467 174.600 -0.424 0.000 0.966 236 S CA 0.593 58.784 58.200 -0.016 0.000 1.229 236 S CB -1.347 62.002 63.200 0.248 0.000 0.917 236 S HN 0.600 nan 8.310 nan 0.000 0.496 237 A N -0.215 121.829 122.820 -1.294 0.000 2.606 237 A HA 0.765 5.085 4.320 -0.000 0.000 0.293 237 A C -0.432 176.344 177.584 -1.346 0.000 1.082 237 A CA -0.676 50.751 52.037 -1.017 0.000 0.685 237 A CB 1.311 20.227 19.000 -0.139 0.000 1.284 237 A HN 0.569 nan 8.150 nan 0.000 0.408 238 V N 1.362 120.610 119.914 -1.109 0.000 2.498 238 V HA 0.528 4.648 4.120 -0.000 0.000 0.279 238 V C 0.259 176.042 176.094 -0.518 0.000 1.048 238 V CA -0.063 61.746 62.300 -0.819 0.000 0.967 238 V CB 1.014 32.233 31.823 -1.007 0.000 0.988 238 V HN 1.197 nan 8.190 nan 0.000 0.473 239 V N 2.283 121.865 119.914 -0.553 0.000 2.914 239 V HA 0.792 4.912 4.120 -0.000 0.000 0.314 239 V C -1.062 174.722 176.094 -0.516 0.000 1.084 239 V CA -0.832 61.258 62.300 -0.351 0.000 0.963 239 V CB 1.957 33.651 31.823 -0.215 0.000 1.025 239 V HN 0.549 nan 8.190 nan 0.000 0.432 240 F N 0.564 120.532 119.950 0.029 0.000 2.603 240 F HA 0.860 5.387 4.527 -0.000 0.000 0.317 240 F C 1.014 176.847 175.800 0.055 0.000 1.066 240 F CA -0.260 57.771 58.000 0.052 0.000 0.941 240 F CB 2.137 41.188 39.000 0.086 0.000 1.291 240 F HN 0.918 nan 8.300 nan 0.000 0.472 241 G N -0.069 108.882 108.800 0.253 0.000 2.599 241 G HA2 0.384 4.344 3.960 -0.000 0.000 0.264 241 G HA3 0.384 4.344 3.960 -0.000 0.000 0.264 241 G C 0.962 175.992 174.900 0.216 0.000 1.200 241 G CA -0.191 45.000 45.100 0.151 0.000 0.896 241 G HN 0.950 nan 8.290 nan 0.000 0.536 242 G N -1.072 107.803 108.800 0.124 0.000 2.448 242 G HA2 0.421 4.380 3.960 -0.000 0.000 0.219 242 G HA3 0.421 4.380 3.960 -0.000 0.000 0.219 242 G C 1.007 175.955 174.900 0.081 0.000 1.127 242 G CA 1.098 46.268 45.100 0.116 0.000 0.766 242 G HN 2.018 nan 8.290 nan 0.000 0.552 243 G N -2.735 106.017 108.800 -0.080 0.000 2.497 243 G HA2 0.405 4.365 3.960 -0.000 0.000 0.686 243 G HA3 0.405 4.365 3.960 -0.000 0.000 0.686 243 G C -0.577 174.216 174.900 -0.179 0.000 1.288 243 G CA 0.102 44.956 45.100 -0.410 0.000 0.899 243 G HN 1.126 nan 8.290 nan 0.000 0.608 244 T N 0.234 114.681 114.554 -0.180 0.000 3.798 244 T HA 0.487 4.837 4.350 -0.000 0.000 0.339 244 T C -0.727 173.971 174.700 -0.003 0.000 0.967 244 T CA -0.500 61.584 62.100 -0.026 0.000 1.046 244 T CB 0.454 69.362 68.868 0.067 0.000 1.092 244 T HN 0.670 nan 8.240 nan 0.000 0.465 245 K N 3.995 124.388 120.400 -0.011 0.000 2.316 245 K HA 0.328 4.648 4.320 -0.000 0.000 0.289 245 K C -0.141 176.481 176.600 0.037 0.000 1.070 245 K CA -0.826 55.457 56.287 -0.005 0.000 0.928 245 K CB 1.151 33.642 32.500 -0.016 0.000 1.039 245 K HN 0.380 nan 8.250 nan 0.000 0.480 246 L N 3.048 124.322 121.223 0.086 0.000 2.331 246 L HA 0.195 4.535 4.340 -0.000 0.000 0.278 246 L C -0.519 176.381 176.870 0.049 0.000 1.106 246 L CA 0.563 55.459 54.840 0.093 0.000 0.824 246 L CB 0.995 43.183 42.059 0.216 0.000 1.142 246 L HN 0.536 nan 8.230 nan 0.000 0.443 247 T N 4.604 119.174 114.554 0.026 0.000 2.847 247 T HA 0.449 4.799 4.350 -0.000 0.000 0.291 247 T C -0.294 174.414 174.700 0.013 0.000 0.998 247 T CA -0.514 61.598 62.100 0.020 0.000 0.967 247 T CB 1.219 70.095 68.868 0.013 0.000 0.954 247 T HN 0.336 nan 8.240 nan 0.000 0.441 248 V N 4.589 124.514 119.914 0.020 0.000 2.686 248 V HA 0.507 4.627 4.120 -0.000 0.000 0.295 248 V C -0.065 176.035 176.094 0.009 0.000 1.055 248 V CA -0.242 62.065 62.300 0.012 0.000 1.050 248 V CB 1.165 33.001 31.823 0.021 0.000 0.984 248 V HN 0.672 nan 8.190 nan 0.000 0.482 249 L N 0.000 121.224 121.223 0.002 0.000 2.949 249 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 249 L CA 0.000 54.841 54.840 0.001 0.000 0.813 249 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502