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 1itu_1_B DATA FIRST_RESID 1 DATA SEQUENCE DFFRDEAERI MRDSPVIDGH NDLPWQLLDM FNNRLQDERA NLTTLAGTHT DATA SEQUENCE NIPKLRAGFV GGQFWSVYTP cDTQNKDAVR RTLEQMDVVH RMCRMYPETF DATA SEQUENCE LYVTSSAGIR QAFREGKVAS LIGVEGGHSI DSSLGVLRAL YQLGMRYLTL DATA SEQUENCE THScNTPWAD NWLVDTGDSE PQSQGLSPFG QRVVKELNRL GVLIDLAHVS DATA SEQUENCE VATMKATLQL SRAPVIFSHS SAYSVcASRR NVPDDVLRLV KQTDSLVMVN DATA SEQUENCE FYNNYIScTN KANLSQVADH LDHIKEVAGA RAVGFGGDFD GVPRVPEGLE DATA SEQUENCE DVSKYPDLIA ELLRRNWTEA EVKGALADNL LRVFEAVEQA SNLTQAPEEE DATA SEQUENCE PIPLDQLGGS CRTHYGYSS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.318 176.300 0.029 0.000 2.045 1 D CA 0.000 54.029 54.000 0.049 0.000 0.868 1 D CB 0.000 40.851 40.800 0.085 0.000 0.688 2 F N 1.770 121.615 119.950 -0.175 0.000 2.171 2 F HA -0.017 4.503 4.527 -0.010 0.000 0.300 2 F C 1.272 176.912 175.800 -0.265 0.000 1.090 2 F CA 1.395 59.228 58.000 -0.277 0.000 1.293 2 F CB -0.002 38.727 39.000 -0.452 0.000 1.013 2 F HN 0.345 nan 8.300 nan 0.000 0.486 3 F N 0.590 120.508 119.950 -0.052 0.000 2.146 3 F HA -0.068 4.453 4.527 -0.011 0.000 0.298 3 F C 2.554 178.234 175.800 -0.199 0.000 1.096 3 F CA 1.439 59.345 58.000 -0.156 0.000 1.275 3 F CB -1.094 37.897 39.000 -0.015 0.000 1.008 3 F HN -0.103 nan 8.300 nan 0.000 0.480 4 R N 0.953 121.467 120.500 0.025 0.000 2.081 4 R HA -0.137 4.197 4.340 -0.011 0.000 0.235 4 R C 1.712 177.929 176.300 -0.139 0.000 1.131 4 R CA 1.929 57.998 56.100 -0.052 0.000 0.960 4 R CB -0.891 29.395 30.300 -0.022 0.000 0.856 4 R HN 0.095 nan 8.270 nan 0.000 0.436 5 D N 0.304 120.605 120.400 -0.166 0.000 2.144 5 D HA -0.128 4.505 4.640 -0.011 0.000 0.199 5 D C 1.637 177.780 176.300 -0.261 0.000 0.984 5 D CA 1.053 54.938 54.000 -0.192 0.000 0.834 5 D CB -0.066 40.630 40.800 -0.172 0.000 0.955 5 D HN 0.302 nan 8.370 nan 0.000 0.465 6 E N 0.586 120.559 120.200 -0.378 0.000 2.107 6 E HA -0.051 4.292 4.350 -0.011 0.000 0.191 6 E C 2.080 178.553 176.600 -0.212 0.000 0.982 6 E CA 0.602 56.797 56.400 -0.342 0.000 0.809 6 E CB -0.167 29.257 29.700 -0.460 0.000 0.756 6 E HN 0.185 nan 8.360 nan 0.000 0.459 7 A N 1.707 124.410 122.820 -0.194 0.000 1.877 7 A HA -0.225 4.088 4.320 -0.011 0.000 0.216 7 A C 2.050 179.436 177.584 -0.330 0.000 1.186 7 A CA 1.639 53.556 52.037 -0.201 0.000 0.620 7 A CB -0.498 18.394 19.000 -0.180 0.000 0.822 7 A HN 0.209 nan 8.150 nan 0.000 0.443 8 E N -0.893 119.055 120.200 -0.419 0.000 2.110 8 E HA -0.207 4.137 4.350 -0.011 0.000 0.193 8 E C 2.311 178.700 176.600 -0.351 0.000 0.988 8 E CA 1.062 57.062 56.400 -0.666 0.000 0.804 8 E CB -0.216 29.190 29.700 -0.491 0.000 0.745 8 E HN 0.612 nan 8.360 nan 0.000 0.458 9 R N 1.105 121.484 120.500 -0.203 0.000 2.083 9 R HA -0.157 4.176 4.340 -0.011 0.000 0.237 9 R C 2.289 178.538 176.300 -0.084 0.000 1.137 9 R CA 1.382 57.419 56.100 -0.105 0.000 0.951 9 R CB -0.215 30.026 30.300 -0.100 0.000 0.851 9 R HN 0.144 nan 8.270 nan 0.000 0.434 10 I N 0.372 120.879 120.570 -0.105 0.000 2.315 10 I HA -0.257 3.906 4.170 -0.011 0.000 0.248 10 I C 2.319 178.396 176.117 -0.068 0.000 1.117 10 I CA 1.213 62.476 61.300 -0.062 0.000 1.404 10 I CB -0.130 37.845 38.000 -0.043 0.000 1.071 10 I HN 0.274 nan 8.210 nan 0.000 0.419 11 M N -0.251 119.264 119.600 -0.141 0.000 2.549 11 M HA -0.102 4.372 4.480 -0.011 0.000 0.260 11 M C 2.146 178.467 176.300 0.034 0.000 1.076 11 M CA 1.258 56.494 55.300 -0.106 0.000 1.090 11 M CB -0.221 32.216 32.600 -0.272 0.000 1.418 11 M HN 0.112 nan 8.290 nan 0.000 0.486 12 R N -0.014 120.517 120.500 0.052 0.000 2.193 12 R HA -0.065 4.269 4.340 -0.011 0.000 0.213 12 R C 0.847 177.144 176.300 -0.004 0.000 1.055 12 R CA 1.024 57.187 56.100 0.104 0.000 0.995 12 R CB -0.008 30.366 30.300 0.124 0.000 0.893 12 R HN 0.366 nan 8.270 nan 0.000 0.459 13 D N -1.013 119.374 120.400 -0.022 0.000 2.324 13 D HA 0.043 4.676 4.640 -0.011 0.000 0.212 13 D C -0.157 176.106 176.300 -0.060 0.000 0.984 13 D CA 0.747 54.733 54.000 -0.022 0.000 0.885 13 D CB 0.619 41.425 40.800 0.010 0.000 0.996 13 D HN -0.135 nan 8.370 nan 0.000 0.505 14 S N 1.213 116.866 115.700 -0.079 0.000 2.158 14 S HA 0.335 4.799 4.470 -0.011 0.000 0.160 14 S C -2.640 171.868 174.600 -0.154 0.000 1.693 14 S CA -1.075 57.075 58.200 -0.084 0.000 1.251 14 S CB 1.447 64.674 63.200 0.045 0.000 1.153 14 S HN -0.049 nan 8.310 nan 0.000 0.439 15 P HA 0.042 nan 4.420 nan 0.000 0.269 15 P C -0.013 177.216 177.300 -0.118 0.000 1.215 15 P CA -0.298 62.620 63.100 -0.303 0.000 0.780 15 P CB 0.521 31.857 31.700 -0.607 0.000 0.898 16 V N 4.161 124.033 119.914 -0.071 0.000 2.614 16 V HA 0.212 4.325 4.120 -0.011 0.000 0.291 16 V C -0.248 175.860 176.094 0.023 0.000 1.049 16 V CA -0.076 62.198 62.300 -0.042 0.000 1.038 16 V CB -0.345 31.281 31.823 -0.329 0.000 0.980 16 V HN 0.268 nan 8.190 nan 0.000 0.481 17 I N 5.967 126.638 120.570 0.168 0.000 2.359 17 I HA 0.345 4.508 4.170 -0.011 0.000 0.284 17 I C -0.253 175.977 176.117 0.188 0.000 1.018 17 I CA -0.359 61.061 61.300 0.200 0.000 1.173 17 I CB 1.402 39.585 38.000 0.304 0.000 1.326 17 I HN 0.687 nan 8.210 nan 0.000 0.462 18 D N 3.940 124.390 120.400 0.084 0.000 2.255 18 D HA 0.298 4.931 4.640 -0.011 0.000 0.249 18 D C 1.220 177.653 176.300 0.223 0.000 1.078 18 D CA -0.120 53.956 54.000 0.128 0.000 0.896 18 D CB 1.644 42.477 40.800 0.054 0.000 1.194 18 D HN 0.617 nan 8.370 nan 0.000 0.429 19 G N 1.683 110.600 108.800 0.195 0.000 2.880 19 G HA2 -0.021 3.933 3.960 -0.011 0.000 0.209 19 G HA3 -0.021 3.933 3.960 -0.011 0.000 0.209 19 G C -0.062 174.996 174.900 0.263 0.000 1.157 19 G CA 0.288 45.484 45.100 0.160 0.000 0.779 19 G HN 0.628 nan 8.290 nan 0.000 0.539 20 H N -0.928 118.171 119.070 0.049 0.000 3.267 20 H HA 0.321 4.871 4.556 -0.010 0.000 0.319 20 H C -1.748 173.556 175.328 -0.039 0.000 1.191 20 H CA -0.722 55.308 56.048 -0.030 0.000 1.562 20 H CB 0.677 30.246 29.762 -0.321 0.000 2.076 20 H HN 0.053 nan 8.280 nan 0.000 0.429 21 N N 3.292 121.875 118.700 -0.194 0.000 2.352 21 N HA 0.123 4.856 4.740 -0.011 0.000 0.291 21 N C -0.970 174.562 175.510 0.036 0.000 1.040 21 N CA -0.421 52.642 53.050 0.021 0.000 0.864 21 N CB 1.876 40.395 38.487 0.054 0.000 1.440 21 N HN 0.665 nan 8.380 nan 0.000 0.483 22 D N 3.669 124.137 120.400 0.114 0.000 2.706 22 D HA 0.021 4.654 4.640 -0.011 0.000 0.236 22 D C 1.539 178.010 176.300 0.285 0.000 1.231 22 D CA -0.247 53.852 54.000 0.165 0.000 0.828 22 D CB 0.509 41.399 40.800 0.149 0.000 1.015 22 D HN 0.470 nan 8.370 nan 0.000 0.484 23 L N 1.718 123.135 121.223 0.324 0.000 2.042 23 L HA -0.050 4.283 4.340 -0.011 0.000 0.210 23 L C -0.962 175.983 176.870 0.125 0.000 1.076 23 L CA 2.102 57.078 54.840 0.227 0.000 0.749 23 L CB -1.188 40.998 42.059 0.212 0.000 0.893 23 L HN -0.025 nan 8.230 nan 0.000 0.432 24 P HA -0.257 nan 4.420 nan 0.000 0.216 24 P C 1.550 178.934 177.300 0.140 0.000 1.154 24 P CA 1.946 65.085 63.100 0.064 0.000 0.865 24 P CB -0.506 31.240 31.700 0.076 0.000 0.789 25 W N 0.386 121.728 121.300 0.069 0.000 2.338 25 W HA -0.208 4.445 4.660 -0.012 0.000 0.304 25 W C 1.557 178.105 176.519 0.047 0.000 1.212 25 W CA 1.230 58.633 57.345 0.096 0.000 1.264 25 W CB -0.378 29.183 29.460 0.169 0.000 1.142 25 W HN -0.001 nan 8.180 nan 0.000 0.512 26 Q N 0.739 120.491 119.800 -0.080 0.000 2.119 26 Q HA -0.148 4.185 4.340 -0.011 0.000 0.201 26 Q C 2.435 178.285 176.000 -0.250 0.000 0.972 26 Q CA 1.488 57.161 55.803 -0.217 0.000 0.847 26 Q CB -1.016 27.695 28.738 -0.045 0.000 0.903 26 Q HN 0.463 nan 8.270 nan 0.000 0.433 27 L N 0.253 121.430 121.223 -0.077 0.000 2.083 27 L HA -0.196 4.137 4.340 -0.011 0.000 0.209 27 L C 2.356 179.195 176.870 -0.051 0.000 1.083 27 L CA 0.692 55.570 54.840 0.064 0.000 0.752 27 L CB -0.562 41.545 42.059 0.079 0.000 0.899 27 L HN 0.199 nan 8.230 nan 0.000 0.433 28 L N 0.148 121.261 121.223 -0.182 0.000 2.023 28 L HA -0.192 4.142 4.340 -0.011 0.000 0.205 28 L C 2.014 178.656 176.870 -0.380 0.000 1.073 28 L CA 2.063 56.760 54.840 -0.240 0.000 0.745 28 L CB -0.591 41.309 42.059 -0.265 0.000 0.900 28 L HN 0.156 nan 8.230 nan 0.000 0.435 29 D N -1.078 118.947 120.400 -0.625 0.000 2.117 29 D HA -0.212 4.422 4.640 -0.011 0.000 0.197 29 D C 2.036 178.056 176.300 -0.466 0.000 0.987 29 D CA 1.834 55.471 54.000 -0.605 0.000 0.829 29 D CB 0.009 40.337 40.800 -0.786 0.000 0.961 29 D HN 0.414 nan 8.370 nan 0.000 0.460 30 M N -1.459 117.785 119.600 -0.594 0.000 2.394 30 M HA 0.081 4.555 4.480 -0.011 0.000 0.266 30 M C 0.443 176.168 176.300 -0.958 0.000 1.098 30 M CA 0.755 55.524 55.300 -0.886 0.000 1.149 30 M CB 0.381 32.154 32.600 -1.379 0.000 1.369 30 M HN 0.026 nan 8.290 nan 0.000 0.450 31 F N -1.611 118.273 119.950 -0.109 0.000 2.838 31 F HA 0.346 4.866 4.527 -0.012 0.000 0.329 31 F C 0.500 176.253 175.800 -0.078 0.000 1.116 31 F CA -0.748 57.204 58.000 -0.079 0.000 1.155 31 F CB -0.315 38.648 39.000 -0.062 0.000 1.106 31 F HN 0.047 nan 8.300 nan 0.000 0.538 32 N N 2.240 120.939 118.700 -0.002 0.000 2.735 32 N HA -0.278 4.456 4.740 -0.011 0.000 0.248 32 N C -0.145 175.374 175.510 0.016 0.000 1.083 32 N CA 1.032 54.070 53.050 -0.019 0.000 0.703 32 N CB -1.378 37.103 38.487 -0.011 0.000 1.005 32 N HN 0.427 nan 8.380 nan 0.000 0.550 33 N N -1.628 117.096 118.700 0.040 0.000 2.741 33 N HA -0.240 4.494 4.740 -0.011 0.000 0.251 33 N C -0.811 174.720 175.510 0.034 0.000 1.112 33 N CA 1.142 54.214 53.050 0.038 0.000 0.750 33 N CB -1.065 37.423 38.487 0.001 0.000 1.119 33 N HN 0.613 nan 8.380 nan 0.000 0.561 34 R N 1.019 121.556 120.500 0.062 0.000 2.593 34 R HA 0.241 4.574 4.340 -0.011 0.000 0.282 34 R C 1.481 177.751 176.300 -0.050 0.000 1.300 34 R CA -0.283 55.824 56.100 0.011 0.000 1.221 34 R CB 0.170 30.485 30.300 0.025 0.000 1.157 34 R HN 0.225 nan 8.270 nan 0.000 0.555 35 L N 1.415 122.606 121.223 -0.054 0.000 2.362 35 L HA -0.174 4.160 4.340 -0.011 0.000 0.219 35 L C 1.841 178.651 176.870 -0.099 0.000 1.134 35 L CA 1.272 56.065 54.840 -0.077 0.000 0.807 35 L CB -0.184 41.860 42.059 -0.024 0.000 0.927 35 L HN 0.569 nan 8.230 nan 0.000 0.447 36 Q N -0.772 118.973 119.800 -0.092 0.000 2.389 36 Q HA -0.055 4.279 4.340 -0.011 0.000 0.204 36 Q C 0.542 176.478 176.000 -0.107 0.000 0.944 36 Q CA -0.020 55.730 55.803 -0.089 0.000 0.908 36 Q CB 0.129 28.826 28.738 -0.068 0.000 1.002 36 Q HN 0.312 nan 8.270 nan 0.000 0.493 37 D N 1.401 121.715 120.400 -0.143 0.000 2.520 37 D HA -0.107 4.526 4.640 -0.011 0.000 0.243 37 D C 0.655 176.832 176.300 -0.205 0.000 1.160 37 D CA 0.353 54.255 54.000 -0.164 0.000 0.877 37 D CB 0.882 41.547 40.800 -0.224 0.000 1.150 37 D HN 0.077 nan 8.370 nan 0.000 0.494 38 E N 3.502 123.626 120.200 -0.126 0.000 2.265 38 E HA -0.214 4.130 4.350 -0.011 0.000 0.196 38 E C 1.713 178.234 176.600 -0.131 0.000 0.996 38 E CA 0.553 56.890 56.400 -0.104 0.000 0.832 38 E CB 0.005 29.671 29.700 -0.057 0.000 0.756 38 E HN 0.455 nan 8.360 nan 0.000 0.491 39 R N 1.040 121.439 120.500 -0.169 0.000 2.235 39 R HA 0.023 4.356 4.340 -0.011 0.000 0.213 39 R C 1.563 177.631 176.300 -0.386 0.000 1.059 39 R CA 1.169 57.185 56.100 -0.141 0.000 0.997 39 R CB -0.207 30.109 30.300 0.027 0.000 0.884 39 R HN 0.049 nan 8.270 nan 0.000 0.462 40 A N 0.126 122.514 122.820 -0.720 0.000 2.308 40 A HA 0.126 4.440 4.320 -0.011 0.000 0.217 40 A C 0.277 177.679 177.584 -0.303 0.000 1.216 40 A CA -0.357 51.146 52.037 -0.891 0.000 0.864 40 A CB -0.531 17.741 19.000 -1.212 0.000 0.902 40 A HN 0.345 nan 8.150 nan 0.000 0.499 41 N N 1.306 119.912 118.700 -0.156 0.000 2.411 41 N HA 0.032 4.766 4.740 -0.011 0.000 0.265 41 N C 0.674 176.168 175.510 -0.027 0.000 1.266 41 N CA 0.168 53.226 53.050 0.013 0.000 0.889 41 N CB 0.467 38.965 38.487 0.018 0.000 1.069 41 N HN 0.389 nan 8.380 nan 0.000 0.476 42 L N 2.599 123.761 121.223 -0.102 0.000 2.465 42 L HA -0.096 4.238 4.340 -0.011 0.000 0.224 42 L C 2.128 178.863 176.870 -0.225 0.000 1.145 42 L CA 0.990 55.636 54.840 -0.324 0.000 0.834 42 L CB -0.548 41.042 42.059 -0.782 0.000 0.944 42 L HN 0.654 nan 8.230 nan 0.000 0.451 43 T N -4.996 109.496 114.554 -0.103 0.000 3.043 43 T HA -0.070 4.273 4.350 -0.011 0.000 0.263 43 T C 1.550 176.231 174.700 -0.031 0.000 1.094 43 T CA 1.150 63.218 62.100 -0.053 0.000 1.127 43 T CB -0.171 68.706 68.868 0.015 0.000 0.905 43 T HN 0.376 nan 8.240 nan 0.000 0.490 44 T N -1.076 113.465 114.554 -0.022 0.000 3.043 44 T HA 0.394 4.738 4.350 -0.011 0.000 0.272 44 T C 0.347 175.045 174.700 -0.005 0.000 0.990 44 T CA -0.617 61.477 62.100 -0.011 0.000 0.897 44 T CB -0.384 68.482 68.868 -0.004 0.000 1.111 44 T HN 0.251 nan 8.240 nan 0.000 0.529 45 L N 3.252 124.468 121.223 -0.012 0.000 2.640 45 L HA 0.459 4.792 4.340 -0.011 0.000 0.280 45 L C 0.216 177.106 176.870 0.034 0.000 1.229 45 L CA -0.032 54.819 54.840 0.018 0.000 0.919 45 L CB -0.612 41.457 42.059 0.018 0.000 1.168 45 L HN 0.459 nan 8.230 nan 0.000 0.496 46 A N 3.521 126.373 122.820 0.053 0.000 2.350 46 A HA 0.740 5.053 4.320 -0.011 0.000 0.318 46 A C 0.965 178.576 177.584 0.044 0.000 1.132 46 A CA -0.065 51.997 52.037 0.042 0.000 0.811 46 A CB 1.158 20.179 19.000 0.036 0.000 1.313 46 A HN 1.836 nan 8.150 nan 0.000 0.454 47 G N -0.558 108.254 108.800 0.021 0.000 2.179 47 G HA2 -0.075 3.878 3.960 -0.011 0.000 0.260 47 G HA3 -0.075 3.878 3.960 -0.011 0.000 0.260 47 G C 0.422 175.296 174.900 -0.044 0.000 0.977 47 G CA 1.304 46.402 45.100 -0.003 0.000 0.641 47 G HN 2.232 nan 8.290 nan 0.000 0.533 48 T N -4.224 110.311 114.554 -0.033 0.000 2.907 48 T HA 0.659 5.002 4.350 -0.011 0.000 0.290 48 T C 0.653 175.327 174.700 -0.043 0.000 1.066 48 T CA 0.049 62.099 62.100 -0.083 0.000 1.012 48 T CB 1.492 70.362 68.868 0.004 0.000 1.184 48 T HN 0.218 nan 8.240 nan 0.000 0.522 49 H N -0.336 118.775 119.070 0.069 0.000 2.529 49 H HA 0.228 4.777 4.556 -0.011 0.000 0.277 49 H C 0.236 175.513 175.328 -0.085 0.000 0.999 49 H CA 0.282 56.315 56.048 -0.025 0.000 1.256 49 H CB 0.402 30.191 29.762 0.045 0.000 1.402 49 H HN 0.523 nan 8.280 nan 0.000 0.566 50 T N 1.528 116.161 114.554 0.131 0.000 2.841 50 T HA 0.340 4.683 4.350 -0.011 0.000 0.283 50 T C -0.506 174.264 174.700 0.116 0.000 1.000 50 T CA -1.084 61.103 62.100 0.145 0.000 0.977 50 T CB 1.810 70.852 68.868 0.290 0.000 0.979 50 T HN 0.417 nan 8.240 nan 0.000 0.446 51 N N 1.321 120.081 118.700 0.100 0.000 3.116 51 N HA 0.352 5.086 4.740 -0.011 0.000 0.244 51 N C 0.255 175.789 175.510 0.039 0.000 1.485 51 N CA -1.054 52.024 53.050 0.047 0.000 0.884 51 N CB 0.146 38.637 38.487 0.007 0.000 1.415 51 N HN 0.390 nan 8.380 nan 0.000 0.524 52 I N -0.226 120.317 120.570 -0.046 0.000 2.099 52 I HA -0.086 4.077 4.170 -0.011 0.000 0.239 52 I C -0.680 175.397 176.117 -0.068 0.000 1.066 52 I CA 1.320 62.561 61.300 -0.099 0.000 1.324 52 I CB -1.154 36.717 38.000 -0.216 0.000 1.037 52 I HN 0.537 nan 8.210 nan 0.000 0.401 53 P HA -0.181 nan 4.420 nan 0.000 0.218 53 P C 1.300 178.582 177.300 -0.030 0.000 1.148 53 P CA 1.672 64.743 63.100 -0.048 0.000 0.822 53 P CB -0.099 31.580 31.700 -0.036 0.000 0.784 54 K N -0.352 120.043 120.400 -0.008 0.000 2.057 54 K HA -0.029 4.285 4.320 -0.011 0.000 0.206 54 K C 2.395 179.011 176.600 0.027 0.000 1.050 54 K CA 0.938 57.228 56.287 0.005 0.000 0.935 54 K CB -0.578 31.924 32.500 0.003 0.000 0.715 54 K HN 0.139 nan 8.250 nan 0.000 0.439 55 L N 0.742 121.991 121.223 0.043 0.000 2.046 55 L HA -0.192 4.142 4.340 -0.011 0.000 0.208 55 L C 2.476 179.345 176.870 -0.002 0.000 1.077 55 L CA 1.055 55.935 54.840 0.067 0.000 0.747 55 L CB -0.318 41.813 42.059 0.119 0.000 0.896 55 L HN 0.125 nan 8.230 nan 0.000 0.432 56 R N 0.076 120.539 120.500 -0.062 0.000 2.092 56 R HA -0.054 4.280 4.340 -0.011 0.000 0.231 56 R C 2.227 178.397 176.300 -0.216 0.000 1.119 56 R CA 1.380 57.388 56.100 -0.155 0.000 0.970 56 R CB -0.979 29.228 30.300 -0.155 0.000 0.864 56 R HN 0.347 nan 8.270 nan 0.000 0.440 57 A N 0.246 123.010 122.820 -0.094 0.000 2.014 57 A HA 0.019 4.332 4.320 -0.011 0.000 0.218 57 A C 2.054 179.720 177.584 0.135 0.000 1.163 57 A CA 1.471 53.492 52.037 -0.026 0.000 0.652 57 A CB -0.500 18.509 19.000 0.014 0.000 0.808 57 A HN 0.386 nan 8.150 nan 0.000 0.449 58 G N -2.850 106.042 108.800 0.154 0.000 3.141 58 G HA2 0.323 4.276 3.960 -0.011 0.000 0.218 58 G HA3 0.323 4.276 3.960 -0.011 0.000 0.218 58 G C 0.268 175.399 174.900 0.385 0.000 1.170 58 G CA -0.051 45.236 45.100 0.311 0.000 0.769 58 G HN 0.321 nan 8.290 nan 0.000 0.546 59 F N -0.950 118.992 119.950 -0.014 0.000 3.091 59 F HA -0.182 4.338 4.527 -0.010 0.000 0.288 59 F C 0.580 176.307 175.800 -0.121 0.000 0.907 59 F CA -0.277 57.683 58.000 -0.067 0.000 1.028 59 F CB -2.137 36.820 39.000 -0.072 0.000 1.022 59 F HN -0.022 nan 8.300 nan 0.000 0.665 60 V N 0.237 120.146 119.914 -0.008 0.000 2.427 60 V HA 0.432 4.545 4.120 -0.011 0.000 0.268 60 V C 1.320 177.401 176.094 -0.020 0.000 1.046 60 V CA 0.897 63.145 62.300 -0.087 0.000 0.970 60 V CB 1.041 32.810 31.823 -0.089 0.000 1.001 60 V HN 0.511 nan 8.190 nan 0.000 0.476 61 G N 3.356 112.160 108.800 0.007 0.000 2.939 61 G HA2 0.500 4.454 3.960 -0.011 0.000 0.216 61 G HA3 0.500 4.454 3.960 -0.011 0.000 0.216 61 G C 0.463 175.586 174.900 0.371 0.000 1.125 61 G CA 0.513 45.694 45.100 0.135 0.000 0.766 61 G HN 0.941 nan 8.290 nan 0.000 0.541 62 G N -0.640 108.302 108.800 0.237 0.000 2.719 62 G HA2 0.522 4.475 3.960 -0.011 0.000 0.298 62 G HA3 0.522 4.475 3.960 -0.011 0.000 0.298 62 G C -1.948 172.921 174.900 -0.053 0.000 1.411 62 G CA -0.536 44.638 45.100 0.123 0.000 0.991 62 G HN 0.191 nan 8.290 nan 0.000 0.509 63 Q N 0.799 120.456 119.800 -0.238 0.000 2.268 63 Q HA 0.574 4.908 4.340 -0.011 0.000 0.266 63 Q C -1.923 173.692 176.000 -0.642 0.000 1.006 63 Q CA -0.641 54.868 55.803 -0.489 0.000 0.824 63 Q CB 1.448 29.622 28.738 -0.940 0.000 1.306 63 Q HN 0.403 nan 8.270 nan 0.000 0.424 64 F N 3.450 123.182 119.950 -0.364 0.000 2.368 64 F HA 0.387 4.907 4.527 -0.011 0.000 0.362 64 F C -0.428 175.178 175.800 -0.325 0.000 1.137 64 F CA -0.172 57.687 58.000 -0.235 0.000 1.161 64 F CB 0.548 39.570 39.000 0.037 0.000 1.265 64 F HN 0.443 nan 8.300 nan 0.000 0.530 65 W N 2.818 124.111 121.300 -0.012 0.000 2.304 65 W HA 0.304 4.959 4.660 -0.009 0.000 0.313 65 W C 0.640 177.084 176.519 -0.125 0.000 1.323 65 W CA -0.579 56.721 57.345 -0.074 0.000 1.223 65 W CB 0.898 30.294 29.460 -0.106 0.000 1.237 65 W HN 0.294 nan 8.180 nan 0.000 0.535 66 S N 2.768 118.480 115.700 0.020 0.000 2.505 66 S HA 0.307 4.770 4.470 -0.011 0.000 0.276 66 S C -0.558 174.087 174.600 0.074 0.000 1.274 66 S CA -0.579 57.568 58.200 -0.090 0.000 1.053 66 S CB 0.336 63.260 63.200 -0.459 0.000 0.919 66 S HN 0.288 nan 8.310 nan 0.000 0.490 67 V N 7.615 127.576 119.914 0.078 0.000 2.259 67 V HA 0.323 4.437 4.120 -0.011 0.000 0.267 67 V C -0.743 175.436 176.094 0.141 0.000 1.051 67 V CA -0.596 61.759 62.300 0.092 0.000 0.830 67 V CB -0.195 31.646 31.823 0.029 0.000 1.080 67 V HN 0.845 nan 8.190 nan 0.000 0.467 68 Y N 3.636 123.956 120.300 0.033 0.000 2.364 68 Y HA 0.684 5.229 4.550 -0.010 0.000 0.340 68 Y C -0.044 175.835 175.900 -0.035 0.000 0.975 68 Y CA -0.345 57.728 58.100 -0.045 0.000 1.089 68 Y CB 2.130 40.511 38.460 -0.132 0.000 1.192 68 Y HN 0.448 nan 8.280 nan 0.000 0.454 69 T N 8.364 122.453 114.554 -0.776 0.000 2.848 69 T HA 0.511 4.854 4.350 -0.011 0.000 0.285 69 T C -2.901 171.237 174.700 -0.937 0.000 0.995 69 T CA -2.340 59.372 62.100 -0.645 0.000 0.970 69 T CB 1.172 69.913 68.868 -0.211 0.000 0.976 69 T HN 0.492 nan 8.240 nan 0.000 0.441 70 P HA 0.117 nan 4.420 nan 0.000 0.267 70 P C 0.681 177.856 177.300 -0.208 0.000 1.201 70 P CA -0.323 62.463 63.100 -0.524 0.000 0.775 70 P CB 0.360 31.920 31.700 -0.233 0.000 0.854 71 c N 0.936 119.428 118.600 -0.179 0.000 2.411 71 c HA -0.147 4.417 4.570 -0.011 0.000 0.279 71 c C 1.910 175.891 174.090 -0.182 0.000 1.288 71 c CA 1.738 57.883 56.329 -0.307 0.000 1.764 71 c CB -1.673 40.759 42.510 -0.130 0.000 1.974 71 c HN 0.718 nan 8.230 nan 0.000 0.498 72 D N 0.504 120.858 120.400 -0.075 0.000 2.378 72 D HA -0.084 4.550 4.640 -0.011 0.000 0.227 72 D C 1.514 177.809 176.300 -0.009 0.000 1.012 72 D CA 1.358 55.340 54.000 -0.031 0.000 0.905 72 D CB -0.829 39.972 40.800 0.001 0.000 0.895 72 D HN 0.606 nan 8.370 nan 0.000 0.532 73 T N -3.903 110.649 114.554 -0.003 0.000 3.065 73 T HA -0.022 4.322 4.350 -0.011 0.000 0.252 73 T C 0.925 175.674 174.700 0.082 0.000 1.099 73 T CA -0.378 61.748 62.100 0.044 0.000 1.063 73 T CB -0.250 68.648 68.868 0.050 0.000 0.948 73 T HN 0.212 nan 8.240 nan 0.000 0.506 74 Q N 1.659 121.502 119.800 0.071 0.000 2.315 74 Q HA 0.042 4.376 4.340 -0.011 0.000 0.289 74 Q C -0.180 175.858 176.000 0.063 0.000 1.044 74 Q CA 0.234 56.095 55.803 0.097 0.000 0.920 74 Q CB 0.038 28.774 28.738 -0.003 0.000 1.214 74 Q HN 0.367 nan 8.270 nan 0.000 0.392 75 N N 2.139 120.889 118.700 0.082 0.000 2.741 75 N HA -0.205 4.529 4.740 -0.011 0.000 0.251 75 N C -0.862 174.678 175.510 0.050 0.000 1.112 75 N CA 1.727 54.815 53.050 0.063 0.000 0.750 75 N CB -0.595 37.918 38.487 0.044 0.000 1.119 75 N HN 0.678 nan 8.380 nan 0.000 0.561 76 K N -0.519 119.914 120.400 0.055 0.000 3.668 76 K HA 0.122 4.436 4.320 -0.011 0.000 0.305 76 K C -0.142 176.488 176.600 0.049 0.000 1.158 76 K CA 0.135 56.448 56.287 0.044 0.000 1.442 76 K CB 0.039 32.561 32.500 0.036 0.000 3.241 76 K HN 0.054 nan 8.250 nan 0.000 0.985 77 D N 0.797 121.226 120.400 0.048 0.000 2.559 77 D HA 0.204 4.838 4.640 -0.011 0.000 0.234 77 D C 0.854 177.183 176.300 0.048 0.000 1.226 77 D CA -0.113 53.914 54.000 0.045 0.000 0.830 77 D CB 0.579 41.401 40.800 0.037 0.000 1.028 77 D HN 0.327 nan 8.370 nan 0.000 0.492 78 A N 0.399 123.257 122.820 0.063 0.000 1.908 78 A HA -0.147 4.167 4.320 -0.011 0.000 0.218 78 A C 2.166 179.766 177.584 0.027 0.000 1.181 78 A CA 1.692 53.764 52.037 0.058 0.000 0.627 78 A CB -0.709 18.365 19.000 0.123 0.000 0.818 78 A HN 0.210 nan 8.150 nan 0.000 0.445 79 V N 0.029 119.970 119.914 0.045 0.000 2.307 79 V HA -0.242 3.871 4.120 -0.011 0.000 0.245 79 V C 2.622 178.737 176.094 0.036 0.000 1.045 79 V CA 2.180 64.506 62.300 0.043 0.000 1.024 79 V CB -0.889 30.970 31.823 0.059 0.000 0.651 79 V HN 0.669 nan 8.190 nan 0.000 0.449 80 R N 0.382 120.904 120.500 0.036 0.000 2.080 80 R HA -0.182 4.151 4.340 -0.011 0.000 0.236 80 R C 2.557 178.873 176.300 0.027 0.000 1.137 80 R CA 1.889 58.008 56.100 0.031 0.000 0.943 80 R CB -0.226 30.092 30.300 0.031 0.000 0.846 80 R HN 0.422 nan 8.270 nan 0.000 0.431 81 R N -0.629 119.886 120.500 0.026 0.000 2.148 81 R HA -0.051 4.282 4.340 -0.011 0.000 0.227 81 R C 2.190 178.502 176.300 0.020 0.000 1.103 81 R CA 1.696 57.812 56.100 0.027 0.000 0.983 81 R CB -0.236 30.084 30.300 0.033 0.000 0.874 81 R HN 0.316 nan 8.270 nan 0.000 0.451 82 T N 1.681 116.239 114.554 0.006 0.000 2.821 82 T HA -0.043 4.300 4.350 -0.011 0.000 0.267 82 T C 1.903 176.614 174.700 0.018 0.000 1.046 82 T CA 0.887 62.987 62.100 0.001 0.000 1.139 82 T CB -0.061 68.801 68.868 -0.010 0.000 0.871 82 T HN 0.133 nan 8.240 nan 0.000 0.454 83 L N 0.722 121.961 121.223 0.027 0.000 2.046 83 L HA -0.087 4.246 4.340 -0.011 0.000 0.208 83 L C 2.723 179.610 176.870 0.029 0.000 1.077 83 L CA 1.466 56.328 54.840 0.037 0.000 0.747 83 L CB -0.611 41.472 42.059 0.040 0.000 0.896 83 L HN 0.341 nan 8.230 nan 0.000 0.432 84 E N -0.419 119.795 120.200 0.023 0.000 2.110 84 E HA -0.224 4.120 4.350 -0.011 0.000 0.193 84 E C 2.280 178.883 176.600 0.006 0.000 0.988 84 E CA 0.825 57.234 56.400 0.016 0.000 0.804 84 E CB -0.003 29.707 29.700 0.017 0.000 0.745 84 E HN 0.455 nan 8.360 nan 0.000 0.458 85 Q N 0.059 119.867 119.800 0.013 0.000 2.123 85 Q HA -0.040 4.293 4.340 -0.011 0.000 0.199 85 Q C 2.143 178.115 176.000 -0.047 0.000 0.966 85 Q CA 1.156 56.965 55.803 0.011 0.000 0.845 85 Q CB -0.175 28.598 28.738 0.059 0.000 0.907 85 Q HN 0.408 nan 8.270 nan 0.000 0.439 86 M N 0.331 119.895 119.600 -0.061 0.000 2.175 86 M HA -0.173 4.300 4.480 -0.011 0.000 0.264 86 M C 1.711 177.831 176.300 -0.301 0.000 1.063 86 M CA 1.596 56.787 55.300 -0.182 0.000 1.119 86 M CB -0.329 32.219 32.600 -0.085 0.000 1.377 86 M HN 0.090 nan 8.290 nan 0.000 0.415 87 D N 0.282 120.644 120.400 -0.063 0.000 2.097 87 D HA -0.165 4.469 4.640 -0.011 0.000 0.195 87 D C 1.832 178.102 176.300 -0.050 0.000 0.989 87 D CA 1.100 55.121 54.000 0.035 0.000 0.827 87 D CB 0.043 40.869 40.800 0.044 0.000 0.966 87 D HN 0.071 nan 8.370 nan 0.000 0.456 88 V N -0.481 119.387 119.914 -0.077 0.000 2.490 88 V HA -0.171 3.943 4.120 -0.011 0.000 0.250 88 V C 2.251 178.243 176.094 -0.170 0.000 1.061 88 V CA 1.366 63.610 62.300 -0.093 0.000 1.064 88 V CB -0.080 31.702 31.823 -0.068 0.000 0.670 88 V HN 0.205 nan 8.190 nan 0.000 0.461 89 V N -0.395 119.376 119.914 -0.237 0.000 2.379 89 V HA -0.239 3.874 4.120 -0.011 0.000 0.245 89 V C 2.146 178.077 176.094 -0.271 0.000 1.044 89 V CA 2.354 64.463 62.300 -0.317 0.000 1.036 89 V CB -0.925 30.738 31.823 -0.266 0.000 0.664 89 V HN 0.709 nan 8.190 nan 0.000 0.453 90 H N 0.064 119.018 119.070 -0.194 0.000 2.319 90 H HA -0.116 4.435 4.556 -0.010 0.000 0.299 90 H C 2.587 177.788 175.328 -0.212 0.000 1.092 90 H CA 1.744 57.606 56.048 -0.310 0.000 1.302 90 H CB -0.041 29.534 29.762 -0.313 0.000 1.373 90 H HN 0.286 nan 8.280 nan 0.000 0.497 91 R N 0.104 120.585 120.500 -0.032 0.000 2.115 91 R HA -0.120 4.213 4.340 -0.011 0.000 0.230 91 R C 2.379 178.658 176.300 -0.035 0.000 1.111 91 R CA 1.277 57.352 56.100 -0.042 0.000 0.976 91 R CB -0.216 30.060 30.300 -0.041 0.000 0.870 91 R HN 0.384 nan 8.270 nan 0.000 0.445 92 M N 0.275 119.832 119.600 -0.072 0.000 2.086 92 M HA -0.212 4.262 4.480 -0.011 0.000 0.261 92 M C 2.016 178.381 176.300 0.107 0.000 1.067 92 M CA 1.698 56.981 55.300 -0.029 0.000 1.116 92 M CB -0.111 32.279 32.600 -0.351 0.000 1.348 92 M HN 0.239 nan 8.290 nan 0.000 0.407 93 C N -0.280 119.020 119.300 -0.000 0.000 2.425 93 C HA -0.115 4.339 4.460 -0.011 0.000 0.277 93 C C 2.783 177.881 174.990 0.179 0.000 1.280 93 C CA 1.167 60.292 59.018 0.178 0.000 1.744 93 C CB -1.306 26.528 27.740 0.158 0.000 1.989 93 C HN 0.605 nan 8.230 nan 0.000 0.491 94 R N 0.320 120.856 120.500 0.060 0.000 2.115 94 R HA -0.004 4.330 4.340 -0.011 0.000 0.226 94 R C 2.202 178.487 176.300 -0.024 0.000 1.100 94 R CA 1.060 57.168 56.100 0.013 0.000 0.980 94 R CB -0.298 29.981 30.300 -0.035 0.000 0.875 94 R HN 0.537 nan 8.270 nan 0.000 0.445 95 M N -0.500 119.068 119.600 -0.052 0.000 2.254 95 M HA -0.073 4.401 4.480 -0.011 0.000 0.265 95 M C -0.268 175.735 176.300 -0.495 0.000 1.066 95 M CA 1.450 56.581 55.300 -0.283 0.000 1.123 95 M CB 0.535 32.921 32.600 -0.358 0.000 1.388 95 M HN 0.074 nan 8.290 nan 0.000 0.425 96 Y N -0.337 120.036 120.300 0.122 0.000 2.495 96 Y HA 0.335 4.879 4.550 -0.010 0.000 0.362 96 Y C -1.872 174.076 175.900 0.080 0.000 0.956 96 Y CA -2.084 56.069 58.100 0.088 0.000 1.127 96 Y CB -0.122 38.403 38.460 0.107 0.000 1.173 96 Y HN 0.175 nan 8.280 nan 0.000 0.639 97 P HA -0.200 nan 4.420 nan 0.000 0.223 97 P C 1.068 178.406 177.300 0.062 0.000 1.151 97 P CA 1.459 64.621 63.100 0.104 0.000 0.787 97 P CB 0.519 32.249 31.700 0.050 0.000 0.788 98 E N -0.025 120.193 120.200 0.029 0.000 2.347 98 E HA -0.055 4.288 4.350 -0.011 0.000 0.196 98 E C 0.976 177.547 176.600 -0.048 0.000 1.008 98 E CA 1.215 57.612 56.400 -0.004 0.000 0.852 98 E CB -1.076 28.619 29.700 -0.009 0.000 0.783 98 E HN 0.153 nan 8.360 nan 0.000 0.505 99 T N -0.224 114.263 114.554 -0.111 0.000 3.111 99 T HA 0.204 4.547 4.350 -0.011 0.000 0.236 99 T C 0.003 174.543 174.700 -0.267 0.000 0.984 99 T CA 0.032 61.941 62.100 -0.318 0.000 1.195 99 T CB -0.057 68.395 68.868 -0.692 0.000 0.929 99 T HN 0.014 nan 8.240 nan 0.000 0.431 100 F N 1.549 121.584 119.950 0.141 0.000 2.399 100 F HA 0.647 5.168 4.527 -0.010 0.000 0.334 100 F C -0.248 175.641 175.800 0.149 0.000 1.097 100 F CA -1.721 56.377 58.000 0.164 0.000 1.076 100 F CB 0.794 39.902 39.000 0.180 0.000 1.162 100 F HN -0.048 nan 8.300 nan 0.000 0.495 101 L N 4.719 126.155 121.223 0.354 0.000 2.353 101 L HA 0.378 4.712 4.340 -0.011 0.000 0.270 101 L C -1.213 175.803 176.870 0.245 0.000 1.003 101 L CA -0.762 54.222 54.840 0.241 0.000 0.862 101 L CB 0.263 42.414 42.059 0.154 0.000 1.221 101 L HN 0.520 nan 8.230 nan 0.000 0.430 102 Y N 5.644 126.025 120.300 0.136 0.000 2.650 102 Y HA 0.445 4.991 4.550 -0.007 0.000 0.331 102 Y C -0.209 175.729 175.900 0.064 0.000 1.165 102 Y CA 0.382 58.544 58.100 0.103 0.000 1.473 102 Y CB 0.466 38.987 38.460 0.102 0.000 1.224 102 Y HN 0.458 nan 8.280 nan 0.000 0.533 103 V N 2.473 122.119 119.914 -0.446 0.000 3.130 103 V HA 0.689 4.803 4.120 -0.011 0.000 0.310 103 V C -0.108 175.705 176.094 -0.468 0.000 1.158 103 V CA -0.235 61.852 62.300 -0.354 0.000 1.029 103 V CB 1.800 33.518 31.823 -0.174 0.000 1.057 103 V HN 0.777 nan 8.190 nan 0.000 0.436 104 T N -2.218 112.183 114.554 -0.254 0.000 3.332 104 T HA 0.516 4.860 4.350 -0.011 0.000 0.304 104 T C 0.229 174.927 174.700 -0.004 0.000 0.971 104 T CA 0.417 62.439 62.100 -0.130 0.000 0.954 104 T CB -0.642 68.139 68.868 -0.145 0.000 1.175 104 T HN 1.745 nan 8.240 nan 0.000 0.519 105 S N 0.055 115.682 115.700 -0.121 0.000 2.625 105 S HA 0.601 5.064 4.470 -0.011 0.000 0.271 105 S C 1.059 175.314 174.600 -0.576 0.000 1.161 105 S CA 0.026 57.967 58.200 -0.431 0.000 0.820 105 S CB 1.403 64.435 63.200 -0.281 0.000 1.137 105 S HN 0.304 nan 8.310 nan 0.000 0.470 106 S N 1.031 116.178 115.700 -0.921 0.000 2.368 106 S HA -0.023 4.441 4.470 -0.011 0.000 0.224 106 S C 2.106 176.542 174.600 -0.274 0.000 1.029 106 S CA 0.997 58.894 58.200 -0.505 0.000 0.988 106 S CB -1.312 61.639 63.200 -0.414 0.000 0.838 106 S HN 1.392 nan 8.310 nan 0.000 0.462 107 A N 2.005 124.678 122.820 -0.244 0.000 1.908 107 A HA 0.159 4.473 4.320 -0.011 0.000 0.218 107 A C 2.411 179.906 177.584 -0.149 0.000 1.181 107 A CA 1.700 53.643 52.037 -0.156 0.000 0.627 107 A CB -1.807 17.120 19.000 -0.121 0.000 0.818 107 A HN 0.682 nan 8.150 nan 0.000 0.445 108 G N -0.024 108.678 108.800 -0.164 0.000 2.422 108 G HA2 -0.176 3.778 3.960 -0.011 0.000 0.218 108 G HA3 -0.176 3.778 3.960 -0.011 0.000 0.218 108 G C 1.510 176.314 174.900 -0.161 0.000 1.146 108 G CA 1.092 46.112 45.100 -0.133 0.000 0.769 108 G HN 0.501 nan 8.290 nan 0.000 0.547 109 I N 0.173 120.610 120.570 -0.222 0.000 2.226 109 I HA -0.166 3.998 4.170 -0.011 0.000 0.245 109 I C 3.021 178.807 176.117 -0.552 0.000 1.100 109 I CA 0.980 62.066 61.300 -0.356 0.000 1.374 109 I CB -0.253 37.529 38.000 -0.362 0.000 1.057 109 I HN 0.097 nan 8.210 nan 0.000 0.413 110 R N 0.299 120.552 120.500 -0.411 0.000 2.105 110 R HA -0.237 4.097 4.340 -0.011 0.000 0.239 110 R C 2.313 178.554 176.300 -0.099 0.000 1.135 110 R CA 1.452 57.378 56.100 -0.290 0.000 0.967 110 R CB -0.373 29.846 30.300 -0.135 0.000 0.861 110 R HN 0.292 nan 8.270 nan 0.000 0.442 111 Q N 0.839 120.591 119.800 -0.080 0.000 2.119 111 Q HA -0.055 4.278 4.340 -0.011 0.000 0.201 111 Q C 1.931 177.953 176.000 0.037 0.000 0.972 111 Q CA 1.890 57.688 55.803 -0.008 0.000 0.847 111 Q CB -0.227 28.501 28.738 -0.017 0.000 0.903 111 Q HN 0.322 nan 8.270 nan 0.000 0.433 112 A N -0.282 122.547 122.820 0.015 0.000 1.908 112 A HA -0.150 4.163 4.320 -0.011 0.000 0.218 112 A C 2.085 179.814 177.584 0.242 0.000 1.181 112 A CA 1.409 53.505 52.037 0.099 0.000 0.627 112 A CB -1.083 17.962 19.000 0.075 0.000 0.818 112 A HN 0.554 nan 8.150 nan 0.000 0.445 113 F N -0.518 119.450 119.950 0.029 0.000 2.095 113 F HA -0.226 4.295 4.527 -0.010 0.000 0.298 113 F C 2.816 178.632 175.800 0.026 0.000 1.104 113 F CA 1.182 59.201 58.000 0.031 0.000 1.232 113 F CB -0.181 38.842 39.000 0.038 0.000 0.987 113 F HN 0.186 nan 8.300 nan 0.000 0.475 114 R N 0.393 121.029 120.500 0.227 0.000 2.120 114 R HA -0.156 4.178 4.340 -0.011 0.000 0.234 114 R C 1.599 177.954 176.300 0.091 0.000 1.123 114 R CA 1.414 57.591 56.100 0.128 0.000 0.975 114 R CB -0.320 30.033 30.300 0.089 0.000 0.866 114 R HN 0.428 nan 8.270 nan 0.000 0.446 115 E N -0.815 119.442 120.200 0.094 0.000 2.478 115 E HA 0.068 4.412 4.350 -0.011 0.000 0.194 115 E C 0.637 177.272 176.600 0.058 0.000 1.045 115 E CA 0.329 56.768 56.400 0.066 0.000 0.868 115 E CB 0.632 30.369 29.700 0.062 0.000 0.885 115 E HN 0.477 nan 8.360 nan 0.000 0.505 116 G N 2.237 111.081 108.800 0.074 0.000 2.198 116 G HA2 -0.301 3.653 3.960 -0.011 0.000 0.257 116 G HA3 -0.301 3.653 3.960 -0.011 0.000 0.257 116 G C -0.120 174.802 174.900 0.036 0.000 1.042 116 G CA 0.377 45.500 45.100 0.038 0.000 0.791 116 G HN 0.132 nan 8.290 nan 0.000 0.502 117 K N -0.747 119.703 120.400 0.084 0.000 2.208 117 K HA 0.614 4.928 4.320 -0.011 0.000 0.247 117 K C 0.240 176.927 176.600 0.146 0.000 0.953 117 K CA -1.032 55.306 56.287 0.085 0.000 0.837 117 K CB 2.526 35.085 32.500 0.098 0.000 1.131 117 K HN -0.010 nan 8.250 nan 0.000 0.431 118 V N 2.848 122.853 119.914 0.153 0.000 2.381 118 V HA 0.084 4.198 4.120 -0.011 0.000 0.257 118 V C 0.268 176.543 176.094 0.301 0.000 1.057 118 V CA -0.541 61.905 62.300 0.243 0.000 1.013 118 V CB 0.116 32.135 31.823 0.327 0.000 1.069 118 V HN 0.850 nan 8.190 nan 0.000 0.484 119 A N 4.850 127.793 122.820 0.204 0.000 2.567 119 A HA 0.365 4.679 4.320 -0.011 0.000 0.240 119 A C 0.662 178.300 177.584 0.090 0.000 1.053 119 A CA 0.281 52.377 52.037 0.098 0.000 0.755 119 A CB 0.019 19.000 19.000 -0.032 0.000 0.978 119 A HN 0.747 nan 8.150 nan 0.000 0.507 120 S N 2.244 118.012 115.700 0.113 0.000 2.640 120 S HA 0.592 5.055 4.470 -0.011 0.000 0.320 120 S C -0.527 174.047 174.600 -0.044 0.000 1.097 120 S CA -0.390 57.926 58.200 0.194 0.000 1.092 120 S CB 0.611 64.082 63.200 0.452 0.000 0.988 120 S HN 0.543 nan 8.310 nan 0.000 0.470 121 L N 2.506 123.604 121.223 -0.209 0.000 2.271 121 L HA 0.690 5.024 4.340 -0.011 0.000 0.265 121 L C -0.426 176.389 176.870 -0.092 0.000 1.013 121 L CA -0.732 53.911 54.840 -0.328 0.000 0.820 121 L CB 0.811 42.436 42.059 -0.724 0.000 1.352 121 L HN 0.517 nan 8.230 nan 0.000 0.443 122 I N 0.114 120.645 120.570 -0.066 0.000 2.433 122 I HA 0.591 4.755 4.170 -0.011 0.000 0.292 122 I C -0.123 175.893 176.117 -0.169 0.000 1.001 122 I CA -0.398 60.887 61.300 -0.025 0.000 1.119 122 I CB 1.872 39.879 38.000 0.012 0.000 1.289 122 I HN 0.617 nan 8.210 nan 0.000 0.438 123 G N 5.462 114.047 108.800 -0.357 0.000 2.557 123 G HA2 0.548 4.501 3.960 -0.011 0.000 0.310 123 G HA3 0.548 4.501 3.960 -0.011 0.000 0.310 123 G C -0.966 173.714 174.900 -0.367 0.000 1.328 123 G CA -0.340 44.117 45.100 -1.070 0.000 0.945 123 G HN 0.317 nan 8.290 nan 0.000 0.494 124 V N 2.416 122.241 119.914 -0.147 0.000 2.368 124 V HA 0.200 4.314 4.120 -0.011 0.000 0.266 124 V C 0.539 176.759 176.094 0.209 0.000 1.045 124 V CA -0.447 61.888 62.300 0.060 0.000 0.899 124 V CB 1.194 33.057 31.823 0.066 0.000 1.006 124 V HN 0.860 nan 8.190 nan 0.000 0.470 125 E N 4.614 124.967 120.200 0.256 0.000 1.861 125 E HA 0.500 4.844 4.350 -0.011 0.000 0.263 125 E C 0.280 177.036 176.600 0.260 0.000 1.137 125 E CA 0.226 56.836 56.400 0.350 0.000 0.944 125 E CB -0.003 29.978 29.700 0.469 0.000 1.092 125 E HN 0.967 nan 8.360 nan 0.000 0.420 126 G N 1.991 110.923 108.800 0.219 0.000 3.313 126 G HA2 -0.076 3.878 3.960 -0.011 0.000 0.659 126 G HA3 -0.076 3.878 3.960 -0.011 0.000 0.659 126 G C 0.478 175.429 174.900 0.085 0.000 1.286 126 G CA -0.498 44.727 45.100 0.208 0.000 1.077 126 G HN 0.517 nan 8.290 nan 0.000 0.551 127 G N 1.649 110.568 108.800 0.198 0.000 2.498 127 G HA2 -0.100 3.854 3.960 -0.011 0.000 0.219 127 G HA3 -0.100 3.854 3.960 -0.011 0.000 0.219 127 G C 1.389 176.479 174.900 0.317 0.000 1.119 127 G CA 1.605 46.903 45.100 0.329 0.000 0.766 127 G HN 1.364 nan 8.290 nan 0.000 0.552 128 H N -0.192 118.965 119.070 0.144 0.000 2.561 128 H HA 0.133 4.683 4.556 -0.010 0.000 0.278 128 H C 1.843 177.252 175.328 0.136 0.000 1.014 128 H CA 1.065 57.191 56.048 0.130 0.000 1.211 128 H CB -0.372 29.421 29.762 0.052 0.000 1.365 128 H HN 0.245 nan 8.280 nan 0.000 0.594 129 S N 1.012 116.588 115.700 -0.207 0.000 2.461 129 S HA 0.036 4.500 4.470 -0.011 0.000 0.228 129 S C 2.099 176.729 174.600 0.050 0.000 1.005 129 S CA 0.715 58.843 58.200 -0.120 0.000 0.942 129 S CB -0.143 62.976 63.200 -0.135 0.000 0.776 129 S HN 0.711 nan 8.310 nan 0.000 0.514 130 I N -1.291 119.367 120.570 0.146 0.000 3.860 130 I HA 0.296 4.460 4.170 -0.011 0.000 0.319 130 I C -0.002 176.235 176.117 0.201 0.000 1.279 130 I CA 0.115 61.518 61.300 0.171 0.000 1.220 130 I CB -0.131 37.981 38.000 0.186 0.000 1.027 130 I HN -0.073 nan 8.210 nan 0.000 0.428 131 D N 2.559 123.099 120.400 0.233 0.000 2.697 131 D HA -0.236 4.398 4.640 -0.011 0.000 0.235 131 D C 0.490 176.939 176.300 0.247 0.000 1.167 131 D CA 1.026 55.164 54.000 0.230 0.000 0.656 131 D CB -1.086 39.808 40.800 0.158 0.000 1.025 131 D HN 0.598 nan 8.370 nan 0.000 0.419 132 S N -1.265 114.669 115.700 0.390 0.000 3.521 132 S HA -0.245 4.219 4.470 -0.011 0.000 0.362 132 S C 0.136 174.835 174.600 0.164 0.000 1.044 132 S CA 0.967 59.371 58.200 0.340 0.000 1.091 132 S CB -1.232 62.073 63.200 0.174 0.000 0.908 132 S HN 0.763 nan 8.310 nan 0.000 0.473 133 S N -0.406 115.430 115.700 0.226 0.000 2.605 133 S HA 0.629 5.093 4.470 -0.011 0.000 0.308 133 S C 0.802 175.503 174.600 0.168 0.000 1.113 133 S CA -0.987 57.319 58.200 0.176 0.000 1.049 133 S CB 0.934 64.208 63.200 0.123 0.000 1.001 133 S HN 0.308 nan 8.310 nan 0.000 0.480 134 L N 4.386 125.713 121.223 0.174 0.000 2.156 134 L HA 0.143 4.476 4.340 -0.011 0.000 0.208 134 L C 2.625 179.525 176.870 0.050 0.000 1.095 134 L CA 1.328 56.211 54.840 0.072 0.000 0.770 134 L CB -0.609 41.489 42.059 0.066 0.000 0.914 134 L HN 0.847 nan 8.230 nan 0.000 0.439 135 G N -0.406 108.432 108.800 0.062 0.000 2.402 135 G HA2 -0.162 3.792 3.960 -0.011 0.000 0.216 135 G HA3 -0.162 3.792 3.960 -0.011 0.000 0.216 135 G C 1.573 176.512 174.900 0.064 0.000 1.162 135 G CA 0.703 45.834 45.100 0.052 0.000 0.777 135 G HN 0.161 nan 8.290 nan 0.000 0.539 136 V N 0.846 120.806 119.914 0.077 0.000 2.490 136 V HA -0.101 4.013 4.120 -0.011 0.000 0.250 136 V C 2.649 178.797 176.094 0.090 0.000 1.061 136 V CA 1.464 63.814 62.300 0.084 0.000 1.064 136 V CB -0.336 31.545 31.823 0.095 0.000 0.670 136 V HN 0.397 nan 8.190 nan 0.000 0.461 137 L N -0.127 121.145 121.223 0.082 0.000 1.994 137 L HA -0.205 4.129 4.340 -0.011 0.000 0.208 137 L C 2.841 179.776 176.870 0.108 0.000 1.071 137 L CA 1.807 56.694 54.840 0.078 0.000 0.745 137 L CB -0.272 41.797 42.059 0.017 0.000 0.892 137 L HN 0.184 nan 8.230 nan 0.000 0.431 138 R N -0.446 120.106 120.500 0.087 0.000 2.120 138 R HA -0.137 4.196 4.340 -0.011 0.000 0.234 138 R C 2.267 178.670 176.300 0.173 0.000 1.123 138 R CA 1.144 57.317 56.100 0.122 0.000 0.975 138 R CB -0.454 29.886 30.300 0.065 0.000 0.866 138 R HN 0.529 nan 8.270 nan 0.000 0.446 139 A N 1.223 124.117 122.820 0.123 0.000 1.898 139 A HA -0.103 4.210 4.320 -0.011 0.000 0.216 139 A C 2.134 179.792 177.584 0.123 0.000 1.181 139 A CA 1.031 53.133 52.037 0.109 0.000 0.620 139 A CB -0.464 18.585 19.000 0.082 0.000 0.819 139 A HN 0.166 nan 8.150 nan 0.000 0.442 140 L N -2.103 119.199 121.223 0.132 0.000 2.131 140 L HA -0.187 4.147 4.340 -0.011 0.000 0.210 140 L C 2.572 179.534 176.870 0.152 0.000 1.092 140 L CA 1.716 56.634 54.840 0.129 0.000 0.759 140 L CB -0.691 41.439 42.059 0.119 0.000 0.903 140 L HN 0.622 nan 8.230 nan 0.000 0.435 141 Y N 0.966 121.313 120.300 0.079 0.000 2.145 141 Y HA -0.277 4.266 4.550 -0.011 0.000 0.286 141 Y C 2.866 178.825 175.900 0.098 0.000 1.145 141 Y CA 1.500 59.652 58.100 0.086 0.000 1.148 141 Y CB 0.039 38.540 38.460 0.068 0.000 0.981 141 Y HN 0.139 nan 8.280 nan 0.000 0.507 142 Q N 0.371 120.222 119.800 0.086 0.000 2.181 142 Q HA -0.153 4.180 4.340 -0.011 0.000 0.205 142 Q C 2.117 178.115 176.000 -0.003 0.000 0.980 142 Q CA 1.463 57.275 55.803 0.015 0.000 0.862 142 Q CB -0.469 28.322 28.738 0.088 0.000 0.905 142 Q HN 0.570 nan 8.270 nan 0.000 0.429 143 L N -0.696 120.561 121.223 0.056 0.000 2.627 143 L HA 0.074 4.407 4.340 -0.011 0.000 0.233 143 L C 1.103 178.128 176.870 0.258 0.000 1.144 143 L CA 0.558 55.479 54.840 0.136 0.000 0.892 143 L CB -0.133 42.028 42.059 0.169 0.000 1.039 143 L HN 0.398 nan 8.230 nan 0.000 0.442 144 G N -0.243 108.625 108.800 0.113 0.000 2.201 144 G HA2 -0.290 3.664 3.960 -0.011 0.000 0.212 144 G HA3 -0.290 3.664 3.960 -0.011 0.000 0.212 144 G C 0.420 175.340 174.900 0.033 0.000 0.994 144 G CA -0.040 45.144 45.100 0.140 0.000 0.644 144 G HN 0.244 nan 8.290 nan 0.000 0.508 145 M N 1.571 121.194 119.600 0.040 0.000 2.390 145 M HA 0.334 4.808 4.480 -0.011 0.000 0.353 145 M C 1.126 177.485 176.300 0.099 0.000 1.623 145 M CA 0.372 55.708 55.300 0.060 0.000 1.065 145 M CB 0.328 32.993 32.600 0.109 0.000 2.025 145 M HN 0.064 nan 8.290 nan 0.000 0.461 146 R N 4.424 124.981 120.500 0.095 0.000 2.437 146 R HA 0.192 4.525 4.340 -0.011 0.000 0.257 146 R C -1.155 175.271 176.300 0.210 0.000 0.927 146 R CA 0.302 56.523 56.100 0.200 0.000 1.078 146 R CB 0.105 30.561 30.300 0.259 0.000 1.161 146 R HN 0.806 nan 8.270 nan 0.000 0.529 147 Y N -2.095 118.267 120.300 0.102 0.000 2.558 147 Y HA 0.612 5.157 4.550 -0.009 0.000 0.333 147 Y C -1.893 174.047 175.900 0.066 0.000 1.125 147 Y CA -2.410 55.698 58.100 0.014 0.000 1.039 147 Y CB 0.733 39.102 38.460 -0.151 0.000 1.331 147 Y HN -0.189 nan 8.280 nan 0.000 0.456 148 L N 3.430 124.879 121.223 0.376 0.000 2.372 148 L HA 0.645 4.978 4.340 -0.011 0.000 0.274 148 L C -0.709 176.324 176.870 0.273 0.000 0.988 148 L CA -0.211 54.812 54.840 0.306 0.000 0.833 148 L CB 1.903 44.093 42.059 0.217 0.000 1.236 148 L HN 0.849 nan 8.230 nan 0.000 0.410 149 T N 6.385 121.127 114.554 0.314 0.000 2.750 149 T HA 0.187 4.530 4.350 -0.011 0.000 0.286 149 T C 1.924 176.733 174.700 0.180 0.000 0.911 149 T CA -0.192 62.031 62.100 0.205 0.000 1.130 149 T CB 0.137 69.175 68.868 0.284 0.000 0.873 149 T HN 0.578 nan 8.240 nan 0.000 0.536 150 L N 2.434 123.733 121.223 0.126 0.000 2.064 150 L HA -0.112 4.222 4.340 -0.011 0.000 0.216 150 L C 1.726 178.603 176.870 0.012 0.000 1.077 150 L CA 1.271 56.189 54.840 0.130 0.000 0.766 150 L CB -0.897 41.219 42.059 0.096 0.000 0.890 150 L HN 0.734 nan 8.230 nan 0.000 0.435 151 T N -5.965 108.617 114.554 0.047 0.000 2.864 151 T HA 0.323 4.667 4.350 -0.011 0.000 0.299 151 T C -0.338 174.467 174.700 0.174 0.000 1.166 151 T CA -0.875 61.264 62.100 0.066 0.000 1.007 151 T CB 2.708 71.563 68.868 -0.022 0.000 1.219 151 T HN 0.123 nan 8.240 nan 0.000 0.506 152 H N 0.497 119.629 119.070 0.103 0.000 3.542 152 H HA 0.457 5.007 4.556 -0.010 0.000 0.159 152 H C 0.236 175.645 175.328 0.136 0.000 1.583 152 H CA -0.498 55.527 56.048 -0.038 0.000 1.628 152 H CB 1.005 30.819 29.762 0.087 0.000 0.792 152 H HN 0.588 nan 8.280 nan 0.000 0.810 153 S N 0.701 116.254 115.700 -0.244 0.000 2.994 153 S HA 0.228 4.692 4.470 -0.011 0.000 0.247 153 S C -0.487 174.090 174.600 -0.039 0.000 1.323 153 S CA -0.157 58.070 58.200 0.045 0.000 1.246 153 S CB -1.464 61.840 63.200 0.174 0.000 0.994 153 S HN 0.510 nan 8.310 nan 0.000 0.484 154 c N -0.285 118.286 118.600 -0.048 0.000 3.241 154 c HA 0.532 5.096 4.570 -0.011 0.000 0.348 154 c C -0.752 173.272 174.090 -0.110 0.000 1.180 154 c CA -1.615 54.651 56.329 -0.105 0.000 1.273 154 c CB 0.418 42.850 42.510 -0.130 0.000 1.620 154 c HN 0.256 nan 8.230 nan 0.000 0.510 155 N N 1.646 120.270 118.700 -0.127 0.000 2.482 155 N HA 0.575 5.308 4.740 -0.011 0.000 0.260 155 N C 0.472 175.876 175.510 -0.176 0.000 1.236 155 N CA 0.296 53.257 53.050 -0.150 0.000 0.938 155 N CB 1.335 39.746 38.487 -0.127 0.000 1.128 155 N HN 1.021 nan 8.380 nan 0.000 0.448 156 T N -2.616 111.760 114.554 -0.297 0.000 2.937 156 T HA 0.447 4.791 4.350 -0.011 0.000 0.283 156 T C -2.056 172.472 174.700 -0.287 0.000 1.012 156 T CA -1.779 60.108 62.100 -0.355 0.000 0.997 156 T CB 1.681 70.037 68.868 -0.853 0.000 1.136 156 T HN 0.108 nan 8.240 nan 0.000 0.551 157 P HA 0.104 nan 4.420 nan 0.000 0.239 157 P C 0.544 177.947 177.300 0.172 0.000 1.184 157 P CA 0.446 63.585 63.100 0.065 0.000 0.760 157 P CB -0.024 31.784 31.700 0.180 0.000 0.884 158 W N -2.861 118.526 121.300 0.145 0.000 2.534 158 W HA 0.738 5.392 4.660 -0.012 0.000 0.339 158 W C -0.608 175.967 176.519 0.093 0.000 0.961 158 W CA -0.461 56.979 57.345 0.158 0.000 1.545 158 W CB -0.053 29.582 29.460 0.292 0.000 1.104 158 W HN -0.207 nan 8.180 nan 0.000 0.538 159 A N 1.374 124.002 122.820 -0.320 0.000 2.549 159 A HA 0.548 4.861 4.320 -0.011 0.000 0.297 159 A C -1.743 175.712 177.584 -0.216 0.000 1.061 159 A CA -0.364 51.528 52.037 -0.243 0.000 0.690 159 A CB 1.550 20.297 19.000 -0.423 0.000 1.287 159 A HN -0.055 nan 8.150 nan 0.000 0.402 160 D N 1.284 121.619 120.400 -0.109 0.000 2.193 160 D HA 0.427 5.060 4.640 -0.011 0.000 0.244 160 D C 0.170 176.435 176.300 -0.060 0.000 1.064 160 D CA 0.095 54.044 54.000 -0.085 0.000 0.845 160 D CB 1.387 42.157 40.800 -0.051 0.000 1.148 160 D HN 0.744 nan 8.370 nan 0.000 0.464 161 N N 0.699 119.361 118.700 -0.064 0.000 2.434 161 N HA 0.109 4.842 4.740 -0.011 0.000 0.266 161 N C 1.460 176.974 175.510 0.007 0.000 1.223 161 N CA -0.912 52.137 53.050 -0.003 0.000 0.972 161 N CB 0.785 39.251 38.487 -0.035 0.000 1.207 161 N HN 0.512 nan 8.380 nan 0.000 0.525 162 W N 0.805 122.068 121.300 -0.062 0.000 2.364 162 W HA -0.118 4.535 4.660 -0.011 0.000 0.281 162 W C 0.521 177.001 176.519 -0.065 0.000 1.219 162 W CA 0.425 57.722 57.345 -0.079 0.000 1.220 162 W CB -1.113 28.275 29.460 -0.119 0.000 1.127 162 W HN 0.434 nan 8.180 nan 0.000 0.556 163 L N 1.124 121.834 121.223 -0.855 0.000 2.450 163 L HA -0.171 4.162 4.340 -0.011 0.000 0.224 163 L C 2.527 179.185 176.870 -0.353 0.000 1.149 163 L CA 0.444 54.797 54.840 -0.811 0.000 0.816 163 L CB -0.636 40.931 42.059 -0.820 0.000 0.932 163 L HN -0.177 nan 8.230 nan 0.000 0.449 164 V N -0.450 119.332 119.914 -0.221 0.000 2.427 164 V HA -0.250 3.864 4.120 -0.011 0.000 0.248 164 V C 1.834 177.873 176.094 -0.091 0.000 1.051 164 V CA 1.711 63.935 62.300 -0.128 0.000 1.048 164 V CB -0.386 31.387 31.823 -0.084 0.000 0.666 164 V HN 0.450 nan 8.190 nan 0.000 0.456 165 D N 0.210 120.572 120.400 -0.064 0.000 2.348 165 D HA -0.075 4.558 4.640 -0.011 0.000 0.216 165 D C 2.041 178.332 176.300 -0.014 0.000 0.970 165 D CA 1.586 55.571 54.000 -0.024 0.000 0.889 165 D CB 0.019 40.826 40.800 0.012 0.000 0.912 165 D HN 0.655 nan 8.370 nan 0.000 0.524 166 T N -4.186 110.333 114.554 -0.059 0.000 3.054 166 T HA 0.391 4.735 4.350 -0.011 0.000 0.255 166 T C 1.618 176.277 174.700 -0.067 0.000 1.035 166 T CA 0.552 62.626 62.100 -0.043 0.000 0.941 166 T CB 0.806 69.627 68.868 -0.078 0.000 1.026 166 T HN 0.130 nan 8.240 nan 0.000 0.533 167 G N 1.727 110.478 108.800 -0.083 0.000 2.205 167 G HA2 -0.274 3.680 3.960 -0.011 0.000 0.261 167 G HA3 -0.274 3.680 3.960 -0.011 0.000 0.261 167 G C 0.606 175.449 174.900 -0.095 0.000 0.980 167 G CA 0.362 45.418 45.100 -0.073 0.000 0.632 167 G HN 0.535 nan 8.290 nan 0.000 0.533 168 D N 0.550 120.866 120.400 -0.140 0.000 2.348 168 D HA 0.230 4.863 4.640 -0.011 0.000 0.216 168 D C 0.977 177.182 176.300 -0.159 0.000 0.970 168 D CA 1.321 55.230 54.000 -0.153 0.000 0.889 168 D CB 0.272 40.948 40.800 -0.206 0.000 0.912 168 D HN 0.383 nan 8.370 nan 0.000 0.524 169 S N 0.153 115.755 115.700 -0.164 0.000 2.541 169 S HA 0.242 4.706 4.470 -0.011 0.000 0.280 169 S C -0.500 174.037 174.600 -0.105 0.000 1.112 169 S CA -0.871 57.243 58.200 -0.143 0.000 0.925 169 S CB 2.751 65.840 63.200 -0.185 0.000 1.067 169 S HN -0.108 nan 8.310 nan 0.000 0.479 170 E N 3.349 123.500 120.200 -0.082 0.000 2.331 170 E HA 0.225 4.569 4.350 -0.011 0.000 0.272 170 E C -2.280 174.285 176.600 -0.058 0.000 1.036 170 E CA -2.345 54.018 56.400 -0.061 0.000 0.864 170 E CB 0.547 30.218 29.700 -0.049 0.000 1.035 170 E HN 0.281 nan 8.360 nan 0.000 0.408 171 P HA -0.002 nan 4.420 nan 0.000 0.249 171 P C 0.448 177.730 177.300 -0.029 0.000 1.737 171 P CA 0.316 63.394 63.100 -0.038 0.000 1.128 171 P CB 0.241 31.923 31.700 -0.030 0.000 1.942 172 Q N 2.133 121.913 119.800 -0.035 0.000 2.030 172 Q HA -0.130 4.204 4.340 -0.011 0.000 0.204 172 Q C 1.264 177.261 176.000 -0.003 0.000 0.986 172 Q CA 2.015 57.804 55.803 -0.023 0.000 0.843 172 Q CB -0.036 28.682 28.738 -0.033 0.000 0.904 172 Q HN 0.241 nan 8.270 nan 0.000 0.420 173 S N -0.190 115.510 115.700 -0.000 0.000 2.524 173 S HA 0.062 4.526 4.470 -0.011 0.000 0.215 173 S C -0.448 174.166 174.600 0.024 0.000 0.986 173 S CA -0.090 58.127 58.200 0.028 0.000 0.911 173 S CB 0.653 63.885 63.200 0.053 0.000 0.805 173 S HN 0.343 nan 8.310 nan 0.000 0.501 174 Q N 0.102 119.905 119.800 0.006 0.000 2.468 174 Q HA -0.219 4.114 4.340 -0.011 0.000 0.289 174 Q C 0.773 176.780 176.000 0.011 0.000 1.299 174 Q CA 0.951 56.757 55.803 0.004 0.000 0.838 174 Q CB -2.261 26.482 28.738 0.008 0.000 1.195 174 Q HN 0.732 nan 8.270 nan 0.000 0.456 175 G N -1.184 107.622 108.800 0.010 0.000 2.952 175 G HA2 -0.225 3.729 3.960 -0.011 0.000 0.226 175 G HA3 -0.225 3.729 3.960 -0.011 0.000 0.226 175 G C -0.662 174.264 174.900 0.044 0.000 1.462 175 G CA -0.327 44.785 45.100 0.019 0.000 1.157 175 G HN 0.199 nan 8.290 nan 0.000 0.544 176 L N 2.027 123.290 121.223 0.067 0.000 2.322 176 L HA 0.631 4.964 4.340 -0.011 0.000 0.281 176 L C 1.160 178.105 176.870 0.125 0.000 1.014 176 L CA -0.263 54.650 54.840 0.121 0.000 0.815 176 L CB 1.913 44.041 42.059 0.115 0.000 1.247 176 L HN 0.879 nan 8.230 nan 0.000 0.421 177 S N 2.229 118.042 115.700 0.190 0.000 2.634 177 S HA 0.362 4.826 4.470 -0.011 0.000 0.261 177 S C -1.957 172.739 174.600 0.161 0.000 1.271 177 S CA -1.024 57.284 58.200 0.179 0.000 0.985 177 S CB 0.972 64.321 63.200 0.249 0.000 0.968 177 S HN 0.403 nan 8.310 nan 0.000 0.568 178 P HA -0.024 nan 4.420 nan 0.000 0.216 178 P C 1.152 178.522 177.300 0.117 0.000 1.150 178 P CA 0.928 64.091 63.100 0.107 0.000 0.837 178 P CB -0.085 31.675 31.700 0.101 0.000 0.786 179 F N 0.335 120.310 119.950 0.042 0.000 2.163 179 F HA -0.017 4.503 4.527 -0.012 0.000 0.297 179 F C 2.254 178.006 175.800 -0.079 0.000 1.094 179 F CA 1.632 59.618 58.000 -0.023 0.000 1.290 179 F CB -0.816 38.177 39.000 -0.010 0.000 1.017 179 F HN -0.138 nan 8.300 nan 0.000 0.483 180 G N -0.310 108.505 108.800 0.026 0.000 2.450 180 G HA2 -0.277 3.677 3.960 -0.011 0.000 0.220 180 G HA3 -0.277 3.677 3.960 -0.011 0.000 0.220 180 G C 1.416 176.257 174.900 -0.098 0.000 1.130 180 G CA 0.923 46.058 45.100 0.057 0.000 0.760 180 G HN 0.465 nan 8.290 nan 0.000 0.557 181 Q N -0.489 119.272 119.800 -0.064 0.000 2.172 181 Q HA 0.086 4.419 4.340 -0.011 0.000 0.200 181 Q C 2.753 178.660 176.000 -0.155 0.000 0.964 181 Q CA 0.461 56.222 55.803 -0.069 0.000 0.855 181 Q CB -0.040 28.687 28.738 -0.018 0.000 0.918 181 Q HN 0.372 nan 8.270 nan 0.000 0.444 182 R N -0.124 120.228 120.500 -0.246 0.000 2.115 182 R HA -0.056 4.278 4.340 -0.011 0.000 0.226 182 R C 2.196 178.257 176.300 -0.398 0.000 1.100 182 R CA 0.856 56.788 56.100 -0.279 0.000 0.980 182 R CB -0.103 30.039 30.300 -0.264 0.000 0.875 182 R HN 0.110 nan 8.270 nan 0.000 0.445 183 V N 0.481 120.021 119.914 -0.623 0.000 2.343 183 V HA -0.200 3.913 4.120 -0.011 0.000 0.247 183 V C 2.302 178.208 176.094 -0.314 0.000 1.051 183 V CA 1.475 63.399 62.300 -0.628 0.000 1.036 183 V CB -0.206 31.001 31.823 -1.026 0.000 0.654 183 V HN 0.104 nan 8.190 nan 0.000 0.451 184 V N -0.126 119.661 119.914 -0.211 0.000 2.358 184 V HA -0.266 3.848 4.120 -0.011 0.000 0.246 184 V C 2.408 178.440 176.094 -0.103 0.000 1.047 184 V CA 2.292 64.530 62.300 -0.104 0.000 1.035 184 V CB -0.614 31.177 31.823 -0.053 0.000 0.658 184 V HN 0.557 nan 8.190 nan 0.000 0.452 185 K N 0.116 120.444 120.400 -0.120 0.000 2.063 185 K HA -0.277 4.037 4.320 -0.011 0.000 0.208 185 K C 2.161 178.697 176.600 -0.107 0.000 1.048 185 K CA 2.035 58.264 56.287 -0.097 0.000 0.928 185 K CB -0.074 32.369 32.500 -0.095 0.000 0.713 185 K HN 0.421 nan 8.250 nan 0.000 0.442 186 E N 0.850 120.963 120.200 -0.145 0.000 2.072 186 E HA -0.127 4.217 4.350 -0.011 0.000 0.191 186 E C 1.904 178.425 176.600 -0.132 0.000 0.985 186 E CA 1.211 57.525 56.400 -0.143 0.000 0.801 186 E CB -0.190 29.405 29.700 -0.175 0.000 0.750 186 E HN 0.347 nan 8.360 nan 0.000 0.452 187 L N 0.372 121.526 121.223 -0.114 0.000 2.083 187 L HA -0.168 4.166 4.340 -0.011 0.000 0.209 187 L C 2.240 179.076 176.870 -0.056 0.000 1.083 187 L CA 1.493 56.291 54.840 -0.070 0.000 0.752 187 L CB -0.486 41.554 42.059 -0.031 0.000 0.899 187 L HN 0.239 nan 8.230 nan 0.000 0.433 188 N N -0.460 118.206 118.700 -0.056 0.000 2.142 188 N HA -0.197 4.537 4.740 -0.011 0.000 0.186 188 N C 2.015 177.496 175.510 -0.048 0.000 1.023 188 N CA 0.692 53.721 53.050 -0.036 0.000 0.852 188 N CB -0.027 38.439 38.487 -0.035 0.000 0.998 188 N HN 0.232 nan 8.380 nan 0.000 0.424 189 R N 1.205 121.660 120.500 -0.076 0.000 2.096 189 R HA -0.043 4.291 4.340 -0.011 0.000 0.235 189 R C 1.982 178.206 176.300 -0.126 0.000 1.127 189 R CA 0.914 56.963 56.100 -0.085 0.000 0.968 189 R CB -0.098 30.147 30.300 -0.091 0.000 0.861 189 R HN 0.228 nan 8.270 nan 0.000 0.440 190 L N -0.932 120.169 121.223 -0.204 0.000 2.179 190 L HA 0.096 4.430 4.340 -0.011 0.000 0.208 190 L C 1.099 177.808 176.870 -0.269 0.000 1.096 190 L CA 0.886 55.478 54.840 -0.414 0.000 0.779 190 L CB 0.014 41.659 42.059 -0.690 0.000 0.922 190 L HN 0.616 nan 8.230 nan 0.000 0.443 191 G N 0.368 109.131 108.800 -0.063 0.000 2.215 191 G HA2 -0.178 3.776 3.960 -0.011 0.000 0.198 191 G HA3 -0.178 3.776 3.960 -0.011 0.000 0.198 191 G C -0.322 174.725 174.900 0.246 0.000 1.047 191 G CA -0.264 44.903 45.100 0.112 0.000 0.747 191 G HN 0.044 nan 8.290 nan 0.000 0.495 192 V N 1.363 121.374 119.914 0.163 0.000 2.398 192 V HA 0.541 4.654 4.120 -0.011 0.000 0.286 192 V C 1.075 177.251 176.094 0.136 0.000 1.026 192 V CA -0.857 61.574 62.300 0.218 0.000 0.868 192 V CB 1.637 33.579 31.823 0.197 0.000 0.982 192 V HN 0.380 nan 8.190 nan 0.000 0.443 193 L N 5.869 127.160 121.223 0.113 0.000 2.513 193 L HA 0.253 4.587 4.340 -0.011 0.000 0.272 193 L C 0.032 176.912 176.870 0.017 0.000 1.187 193 L CA 0.430 55.279 54.840 0.014 0.000 0.895 193 L CB 0.097 42.087 42.059 -0.116 0.000 1.147 193 L HN 0.452 nan 8.230 nan 0.000 0.483 194 I N 2.817 123.368 120.570 -0.031 0.000 2.371 194 I HA 0.107 4.270 4.170 -0.011 0.000 0.290 194 I C -0.056 175.969 176.117 -0.154 0.000 1.028 194 I CA -0.119 61.156 61.300 -0.043 0.000 1.345 194 I CB 1.114 39.089 38.000 -0.043 0.000 1.407 194 I HN 0.546 nan 8.210 nan 0.000 0.501 195 D N 6.716 127.022 120.400 -0.156 0.000 2.303 195 D HA 0.327 4.960 4.640 -0.011 0.000 0.236 195 D C 0.156 176.269 176.300 -0.311 0.000 1.068 195 D CA -0.316 53.498 54.000 -0.310 0.000 0.830 195 D CB 1.403 41.981 40.800 -0.370 0.000 1.109 195 D HN 0.394 nan 8.370 nan 0.000 0.496 196 L N 2.349 123.217 121.223 -0.592 0.000 2.653 196 L HA 0.401 4.735 4.340 -0.011 0.000 0.231 196 L C 1.006 177.596 176.870 -0.467 0.000 1.153 196 L CA -0.441 54.000 54.840 -0.664 0.000 0.933 196 L CB -0.090 41.292 42.059 -1.129 0.000 1.175 196 L HN 0.356 nan 8.230 nan 0.000 0.473 197 A N -0.827 121.810 122.820 -0.304 0.000 2.425 197 A HA 0.162 4.475 4.320 -0.011 0.000 0.242 197 A C 0.855 178.388 177.584 -0.086 0.000 1.077 197 A CA 0.148 52.052 52.037 -0.221 0.000 0.781 197 A CB -0.075 18.684 19.000 -0.402 0.000 1.020 197 A HN 0.598 nan 8.150 nan 0.000 0.494 198 H N -2.242 116.654 119.070 -0.291 0.000 3.631 198 H HA -0.205 4.345 4.556 -0.010 0.000 0.202 198 H C 0.561 175.953 175.328 0.108 0.000 1.029 198 H CA 1.348 57.306 56.048 -0.149 0.000 1.208 198 H CB -2.263 27.453 29.762 -0.078 0.000 1.124 198 H HN 1.094 nan 8.280 nan 0.000 0.329 199 V N 0.084 120.065 119.914 0.111 0.000 3.134 199 V HA 0.662 4.776 4.120 -0.011 0.000 0.313 199 V C 1.049 177.207 176.094 0.107 0.000 1.069 199 V CA -0.021 62.334 62.300 0.091 0.000 1.048 199 V CB 1.974 33.797 31.823 -0.001 0.000 1.119 199 V HN 0.366 nan 8.190 nan 0.000 0.461 200 S N 0.782 116.521 115.700 0.064 0.000 2.632 200 S HA 0.353 4.816 4.470 -0.011 0.000 0.267 200 S C 0.915 175.530 174.600 0.025 0.000 1.276 200 S CA -0.017 58.211 58.200 0.047 0.000 0.998 200 S CB 1.288 64.493 63.200 0.008 0.000 0.953 200 S HN 0.921 nan 8.310 nan 0.000 0.547 201 V N 1.881 121.798 119.914 0.004 0.000 2.332 201 V HA -0.195 3.918 4.120 -0.011 0.000 0.248 201 V C 2.977 179.071 176.094 0.000 0.000 1.055 201 V CA 2.401 64.697 62.300 -0.007 0.000 1.038 201 V CB -1.802 29.989 31.823 -0.052 0.000 0.651 201 V HN 1.024 nan 8.190 nan 0.000 0.450 202 A N -0.303 122.514 122.820 -0.006 0.000 1.933 202 A HA -0.226 4.088 4.320 -0.011 0.000 0.218 202 A C 2.390 179.977 177.584 0.005 0.000 1.175 202 A CA 2.501 54.537 52.037 -0.002 0.000 0.628 202 A CB -0.890 18.107 19.000 -0.005 0.000 0.814 202 A HN 0.520 nan 8.150 nan 0.000 0.444 203 T N 0.023 114.580 114.554 0.004 0.000 2.857 203 T HA -0.089 4.254 4.350 -0.011 0.000 0.266 203 T C 1.944 176.642 174.700 -0.004 0.000 1.048 203 T CA 1.608 63.710 62.100 0.003 0.000 1.139 203 T CB -0.298 68.567 68.868 -0.005 0.000 0.874 203 T HN 0.457 nan 8.240 nan 0.000 0.455 204 M N 0.840 120.443 119.600 0.005 0.000 2.065 204 M HA -0.110 4.363 4.480 -0.011 0.000 0.259 204 M C 2.376 178.692 176.300 0.027 0.000 1.069 204 M CA 1.785 57.096 55.300 0.019 0.000 1.110 204 M CB -0.420 32.252 32.600 0.120 0.000 1.328 204 M HN 0.118 nan 8.290 nan 0.000 0.405 205 K N 0.399 120.815 120.400 0.027 0.000 2.026 205 K HA -0.073 4.241 4.320 -0.011 0.000 0.208 205 K C 2.185 178.793 176.600 0.012 0.000 1.048 205 K CA 1.422 57.721 56.287 0.020 0.000 0.929 205 K CB -0.356 32.150 32.500 0.010 0.000 0.713 205 K HN 0.296 nan 8.250 nan 0.000 0.439 206 A N 1.122 123.948 122.820 0.010 0.000 1.883 206 A HA -0.196 4.118 4.320 -0.011 0.000 0.217 206 A C 2.259 179.848 177.584 0.008 0.000 1.186 206 A CA 2.279 54.322 52.037 0.012 0.000 0.624 206 A CB -1.086 17.926 19.000 0.019 0.000 0.822 206 A HN 0.284 nan 8.150 nan 0.000 0.444 207 T N 0.239 114.794 114.554 0.001 0.000 2.777 207 T HA -0.038 4.305 4.350 -0.011 0.000 0.266 207 T C 1.775 176.467 174.700 -0.014 0.000 1.040 207 T CA 1.393 63.486 62.100 -0.011 0.000 1.141 207 T CB -0.354 68.492 68.868 -0.037 0.000 0.868 207 T HN 0.338 nan 8.240 nan 0.000 0.444 208 L N 0.759 121.979 121.223 -0.005 0.000 2.191 208 L HA -0.094 4.239 4.340 -0.011 0.000 0.212 208 L C 2.923 179.797 176.870 0.006 0.000 1.103 208 L CA 0.943 55.787 54.840 0.007 0.000 0.769 208 L CB -0.352 41.727 42.059 0.033 0.000 0.908 208 L HN 0.190 nan 8.230 nan 0.000 0.438 209 Q N -0.897 118.906 119.800 0.005 0.000 2.123 209 Q HA -0.078 4.255 4.340 -0.011 0.000 0.196 209 Q C 2.240 178.240 176.000 0.000 0.000 0.958 209 Q CA 1.042 56.847 55.803 0.003 0.000 0.841 209 Q CB -0.185 28.556 28.738 0.004 0.000 0.915 209 Q HN 0.345 nan 8.270 nan 0.000 0.455 210 L N 0.822 122.044 121.223 -0.001 0.000 2.044 210 L HA 0.045 4.378 4.340 -0.011 0.000 0.205 210 L C 1.154 178.018 176.870 -0.010 0.000 1.075 210 L CA 0.854 55.691 54.840 -0.005 0.000 0.747 210 L CB -0.459 41.597 42.059 -0.004 0.000 0.903 210 L HN -0.025 nan 8.230 nan 0.000 0.435 211 S N -0.460 115.233 115.700 -0.011 0.000 2.558 211 S HA -0.038 4.426 4.470 -0.011 0.000 0.288 211 S C 1.288 175.884 174.600 -0.008 0.000 1.318 211 S CA -0.083 58.109 58.200 -0.013 0.000 1.056 211 S CB 0.313 63.503 63.200 -0.016 0.000 0.853 211 S HN 0.357 nan 8.310 nan 0.000 0.505 212 R N 2.160 122.655 120.500 -0.008 0.000 2.310 212 R HA 0.274 4.607 4.340 -0.011 0.000 0.202 212 R C 0.434 176.737 176.300 0.005 0.000 0.933 212 R CA 0.419 56.517 56.100 -0.003 0.000 1.054 212 R CB 0.165 30.462 30.300 -0.006 0.000 0.985 212 R HN 0.574 nan 8.270 nan 0.000 0.489 213 A N 1.246 124.070 122.820 0.007 0.000 2.479 213 A HA 0.609 4.923 4.320 -0.011 0.000 0.296 213 A C -2.677 174.915 177.584 0.014 0.000 1.121 213 A CA -1.909 50.139 52.037 0.018 0.000 0.743 213 A CB 1.305 20.324 19.000 0.031 0.000 1.323 213 A HN -0.164 nan 8.150 nan 0.000 0.415 214 P HA 0.335 nan 4.420 nan 0.000 0.269 214 P C -0.165 177.134 177.300 -0.001 0.000 1.209 214 P CA -0.000 63.110 63.100 0.017 0.000 0.776 214 P CB 0.773 32.490 31.700 0.029 0.000 0.876 215 V N 1.478 121.380 119.914 -0.020 0.000 3.234 215 V HA 0.778 4.892 4.120 -0.011 0.000 0.317 215 V C -0.156 175.885 176.094 -0.087 0.000 1.147 215 V CA -0.877 61.378 62.300 -0.075 0.000 1.037 215 V CB 1.575 33.329 31.823 -0.116 0.000 1.148 215 V HN 0.519 nan 8.190 nan 0.000 0.455 216 I N -2.399 118.057 120.570 -0.191 0.000 3.174 216 I HA 0.722 4.886 4.170 -0.011 0.000 0.313 216 I C -1.677 174.253 176.117 -0.312 0.000 1.155 216 I CA -0.913 60.290 61.300 -0.163 0.000 0.977 216 I CB 2.578 40.421 38.000 -0.261 0.000 1.248 216 I HN 0.526 nan 8.210 nan 0.000 0.453 217 F N 1.697 121.521 119.950 -0.210 0.000 2.532 217 F HA 0.303 4.824 4.527 -0.010 0.000 0.365 217 F C 1.392 177.054 175.800 -0.229 0.000 1.112 217 F CA -0.510 57.362 58.000 -0.213 0.000 1.082 217 F CB 1.845 40.739 39.000 -0.178 0.000 1.319 217 F HN 0.644 nan 8.300 nan 0.000 0.457 218 S N 0.786 116.377 115.700 -0.182 0.000 2.442 218 S HA -0.167 4.296 4.470 -0.011 0.000 0.236 218 S C 0.528 175.193 174.600 0.109 0.000 1.007 218 S CA 1.510 59.612 58.200 -0.163 0.000 0.965 218 S CB -0.558 62.408 63.200 -0.389 0.000 0.773 218 S HN 0.678 nan 8.310 nan 0.000 0.504 219 H N -1.325 117.652 119.070 -0.155 0.000 2.838 219 H HA 0.648 5.198 4.556 -0.010 0.000 0.234 219 H C -1.436 173.815 175.328 -0.128 0.000 1.397 219 H CA -0.809 55.154 56.048 -0.141 0.000 1.470 219 H CB -0.617 29.038 29.762 -0.177 0.000 1.974 219 H HN 0.089 nan 8.280 nan 0.000 0.625 220 S N 0.710 116.336 115.700 -0.123 0.000 2.549 220 S HA 0.708 5.172 4.470 -0.011 0.000 0.280 220 S C -0.163 174.357 174.600 -0.132 0.000 1.109 220 S CA -0.484 57.604 58.200 -0.188 0.000 0.905 220 S CB 2.568 65.690 63.200 -0.130 0.000 1.081 220 S HN 0.521 nan 8.310 nan 0.000 0.477 221 S N 1.018 116.641 115.700 -0.129 0.000 2.753 221 S HA 0.807 5.271 4.470 -0.011 0.000 0.302 221 S C -0.260 174.400 174.600 0.100 0.000 1.104 221 S CA -0.732 57.463 58.200 -0.009 0.000 0.968 221 S CB 0.870 63.983 63.200 -0.145 0.000 1.278 221 S HN 0.912 nan 8.310 nan 0.000 0.549 222 A N 0.484 123.556 122.820 0.419 0.000 2.302 222 A HA 0.401 4.714 4.320 -0.011 0.000 0.295 222 A C 0.216 177.838 177.584 0.063 0.000 1.235 222 A CA -0.320 51.834 52.037 0.195 0.000 0.876 222 A CB -0.558 18.520 19.000 0.129 0.000 1.133 222 A HN 0.887 nan 8.150 nan 0.000 0.533 223 Y N 2.799 123.058 120.300 -0.069 0.000 2.274 223 Y HA -0.218 4.325 4.550 -0.011 0.000 0.290 223 Y C 2.326 178.136 175.900 -0.150 0.000 1.145 223 Y CA 2.528 60.569 58.100 -0.097 0.000 1.203 223 Y CB 0.166 38.574 38.460 -0.087 0.000 0.984 223 Y HN 0.626 nan 8.280 nan 0.000 0.533 224 S N -0.755 114.816 115.700 -0.214 0.000 2.382 224 S HA -0.179 4.285 4.470 -0.011 0.000 0.228 224 S C 1.958 176.270 174.600 -0.479 0.000 1.027 224 S CA 1.453 59.416 58.200 -0.395 0.000 0.991 224 S CB -0.498 62.314 63.200 -0.645 0.000 0.823 224 S HN 0.336 nan 8.310 nan 0.000 0.469 225 V N -0.459 119.123 119.914 -0.553 0.000 2.407 225 V HA 0.064 4.178 4.120 -0.011 0.000 0.245 225 V C 1.103 176.995 176.094 -0.338 0.000 1.041 225 V CA 0.704 62.688 62.300 -0.527 0.000 1.040 225 V CB -0.200 31.059 31.823 -0.941 0.000 0.671 225 V HN 0.633 nan 8.190 nan 0.000 0.455 226 c N 1.051 119.497 118.600 -0.256 0.000 2.522 226 c HA 0.766 5.330 4.570 -0.011 0.000 0.344 226 c C 0.855 174.760 174.090 -0.308 0.000 1.104 226 c CA -0.746 55.489 56.329 -0.158 0.000 1.317 226 c CB 0.308 42.849 42.510 0.053 0.000 1.896 226 c HN 0.495 nan 8.230 nan 0.000 0.443 227 A N 4.769 127.302 122.820 -0.480 0.000 2.900 227 A HA 0.408 4.722 4.320 -0.011 0.000 0.246 227 A C 0.801 178.246 177.584 -0.232 0.000 1.725 227 A CA 0.578 52.105 52.037 -0.850 0.000 1.400 227 A CB -0.540 18.039 19.000 -0.702 0.000 0.973 227 A HN 1.109 nan 8.150 nan 0.000 0.635 228 S N -0.184 115.474 115.700 -0.070 0.000 2.508 228 S HA 0.352 4.815 4.470 -0.011 0.000 0.284 228 S C 1.115 175.770 174.600 0.093 0.000 1.192 228 S CA -0.763 57.441 58.200 0.007 0.000 1.070 228 S CB 0.471 63.579 63.200 -0.153 0.000 1.004 228 S HN 0.517 nan 8.310 nan 0.000 0.493 229 R N 2.727 123.316 120.500 0.148 0.000 2.357 229 R HA 0.152 4.485 4.340 -0.011 0.000 0.202 229 R C 1.247 177.452 176.300 -0.159 0.000 1.047 229 R CA 0.303 56.486 56.100 0.139 0.000 1.034 229 R CB -0.386 30.123 30.300 0.348 0.000 0.875 229 R HN 0.526 nan 8.270 nan 0.000 0.473 230 R N 0.035 120.127 120.500 -0.680 0.000 2.297 230 R HA 0.152 4.486 4.340 -0.011 0.000 0.197 230 R C 0.035 175.907 176.300 -0.713 0.000 0.943 230 R CA 0.123 55.533 56.100 -1.149 0.000 1.038 230 R CB 0.015 29.102 30.300 -2.022 0.000 0.957 230 R HN 0.351 nan 8.270 nan 0.000 0.484 231 N N -0.554 117.905 118.700 -0.403 0.000 2.476 231 N HA 0.240 4.974 4.740 -0.011 0.000 0.276 231 N C -0.890 174.548 175.510 -0.119 0.000 1.204 231 N CA -0.597 52.335 53.050 -0.196 0.000 0.974 231 N CB 1.884 40.355 38.487 -0.026 0.000 1.204 231 N HN -0.287 nan 8.380 nan 0.000 0.543 232 V N 2.303 122.134 119.914 -0.139 0.000 2.394 232 V HA 0.357 4.471 4.120 -0.011 0.000 0.282 232 V C -1.972 174.078 176.094 -0.073 0.000 1.031 232 V CA -1.533 60.638 62.300 -0.215 0.000 0.881 232 V CB 1.047 32.556 31.823 -0.522 0.000 0.982 232 V HN 0.616 nan 8.190 nan 0.000 0.451 233 P HA 0.227 nan 4.420 nan 0.000 0.276 233 P C -0.009 177.283 177.300 -0.013 0.000 1.244 233 P CA -0.291 62.776 63.100 -0.056 0.000 0.801 233 P CB 1.293 32.847 31.700 -0.243 0.000 1.006 234 D N 0.847 121.282 120.400 0.058 0.000 2.149 234 D HA -0.187 4.447 4.640 -0.011 0.000 0.198 234 D C 1.391 177.679 176.300 -0.019 0.000 0.990 234 D CA 1.615 55.635 54.000 0.033 0.000 0.839 234 D CB -0.515 40.329 40.800 0.074 0.000 0.948 234 D HN 0.540 nan 8.370 nan 0.000 0.460 235 D N 0.563 120.951 120.400 -0.021 0.000 2.144 235 D HA -0.116 4.517 4.640 -0.011 0.000 0.199 235 D C 2.080 178.361 176.300 -0.030 0.000 0.984 235 D CA 0.555 54.540 54.000 -0.026 0.000 0.834 235 D CB -0.690 40.096 40.800 -0.024 0.000 0.955 235 D HN 0.153 nan 8.370 nan 0.000 0.465 236 V N 0.806 120.695 119.914 -0.041 0.000 2.453 236 V HA -0.126 3.987 4.120 -0.011 0.000 0.247 236 V C 2.786 178.848 176.094 -0.053 0.000 1.048 236 V CA 0.846 63.130 62.300 -0.028 0.000 1.049 236 V CB -0.527 31.280 31.823 -0.028 0.000 0.672 236 V HN 0.183 nan 8.190 nan 0.000 0.457 237 L N -0.457 120.710 121.223 -0.094 0.000 2.127 237 L HA -0.186 4.148 4.340 -0.011 0.000 0.211 237 L C 2.780 179.600 176.870 -0.082 0.000 1.089 237 L CA 1.591 56.359 54.840 -0.119 0.000 0.757 237 L CB -0.536 41.443 42.059 -0.134 0.000 0.899 237 L HN 0.270 nan 8.230 nan 0.000 0.434 238 R N -0.255 120.209 120.500 -0.060 0.000 2.090 238 R HA -0.083 4.251 4.340 -0.011 0.000 0.228 238 R C 2.290 178.573 176.300 -0.029 0.000 1.110 238 R CA 0.958 57.030 56.100 -0.047 0.000 0.973 238 R CB -0.220 30.058 30.300 -0.038 0.000 0.869 238 R HN 0.329 nan 8.270 nan 0.000 0.440 239 L N 0.256 121.469 121.223 -0.016 0.000 2.083 239 L HA -0.159 4.174 4.340 -0.011 0.000 0.209 239 L C 2.314 179.192 176.870 0.013 0.000 1.083 239 L CA 0.921 55.763 54.840 0.003 0.000 0.752 239 L CB -0.327 41.743 42.059 0.019 0.000 0.899 239 L HN 0.048 nan 8.230 nan 0.000 0.433 240 V N 0.196 120.118 119.914 0.013 0.000 2.343 240 V HA -0.320 3.794 4.120 -0.011 0.000 0.247 240 V C 2.542 178.636 176.094 -0.001 0.000 1.051 240 V CA 2.025 64.340 62.300 0.025 0.000 1.036 240 V CB -0.475 31.348 31.823 -0.000 0.000 0.654 240 V HN 0.450 nan 8.190 nan 0.000 0.451 241 K N -0.204 120.181 120.400 -0.024 0.000 2.025 241 K HA -0.232 4.081 4.320 -0.011 0.000 0.207 241 K C 2.293 178.882 176.600 -0.017 0.000 1.049 241 K CA 1.727 57.996 56.287 -0.030 0.000 0.933 241 K CB -0.205 32.267 32.500 -0.047 0.000 0.714 241 K HN 0.462 nan 8.250 nan 0.000 0.438 242 Q N -0.111 119.681 119.800 -0.013 0.000 2.077 242 Q HA -0.168 4.166 4.340 -0.011 0.000 0.206 242 Q C 1.631 177.630 176.000 -0.001 0.000 0.989 242 Q CA 2.493 58.291 55.803 -0.008 0.000 0.853 242 Q CB -0.118 28.616 28.738 -0.006 0.000 0.907 242 Q HN 0.583 nan 8.270 nan 0.000 0.418 243 T N -2.819 111.738 114.554 0.006 0.000 3.148 243 T HA -0.011 4.333 4.350 -0.011 0.000 0.253 243 T C 0.338 175.046 174.700 0.014 0.000 1.134 243 T CA 0.648 62.755 62.100 0.011 0.000 1.051 243 T CB 0.167 69.045 68.868 0.017 0.000 0.959 243 T HN 0.379 nan 8.240 nan 0.000 0.525 244 D N 0.444 120.850 120.400 0.010 0.000 2.800 244 D HA -0.140 4.493 4.640 -0.011 0.000 0.232 244 D C -0.074 176.239 176.300 0.021 0.000 1.137 244 D CA 0.413 54.420 54.000 0.012 0.000 0.718 244 D CB -1.538 39.271 40.800 0.014 0.000 1.084 244 D HN 0.524 nan 8.370 nan 0.000 0.432 245 S N -0.940 114.776 115.700 0.026 0.000 2.632 245 S HA 0.716 5.179 4.470 -0.011 0.000 0.267 245 S C 0.092 174.716 174.600 0.040 0.000 1.193 245 S CA -0.556 57.668 58.200 0.041 0.000 1.003 245 S CB 1.333 64.575 63.200 0.070 0.000 1.073 245 S HN 0.358 nan 8.310 nan 0.000 0.553 246 L N 0.771 122.031 121.223 0.061 0.000 2.464 246 L HA 0.618 4.952 4.340 -0.011 0.000 0.266 246 L C -1.675 175.249 176.870 0.090 0.000 0.965 246 L CA -0.365 54.501 54.840 0.042 0.000 0.833 246 L CB 1.730 43.796 42.059 0.012 0.000 1.296 246 L HN 0.366 nan 8.230 nan 0.000 0.405 247 V N 6.078 126.002 119.914 0.018 0.000 2.357 247 V HA 0.469 4.582 4.120 -0.011 0.000 0.284 247 V C 0.024 176.098 176.094 -0.033 0.000 1.018 247 V CA -0.319 61.970 62.300 -0.018 0.000 0.841 247 V CB 1.393 33.092 31.823 -0.207 0.000 0.991 247 V HN 0.773 nan 8.190 nan 0.000 0.437 248 M N 5.017 124.611 119.600 -0.010 0.000 2.063 248 M HA 0.396 4.869 4.480 -0.011 0.000 0.348 248 M C -0.420 175.872 176.300 -0.014 0.000 1.180 248 M CA -0.592 54.693 55.300 -0.025 0.000 1.059 248 M CB 1.458 34.050 32.600 -0.014 0.000 1.544 248 M HN 0.329 nan 8.290 nan 0.000 0.447 249 V N 3.583 123.492 119.914 -0.008 0.000 2.540 249 V HA -0.039 4.075 4.120 -0.011 0.000 0.297 249 V C 0.614 176.681 176.094 -0.045 0.000 1.024 249 V CA -0.025 62.296 62.300 0.036 0.000 1.105 249 V CB -0.073 31.847 31.823 0.161 0.000 0.938 249 V HN 0.768 nan 8.190 nan 0.000 0.482 250 N N 3.707 122.385 118.700 -0.038 0.000 2.472 250 N HA 0.232 4.965 4.740 -0.011 0.000 0.277 250 N C 0.113 175.659 175.510 0.059 0.000 1.081 250 N CA -0.402 52.610 53.050 -0.063 0.000 0.973 250 N CB 1.048 39.568 38.487 0.056 0.000 1.105 250 N HN 0.422 nan 8.380 nan 0.000 0.470 251 F N 2.037 121.906 119.950 -0.135 0.000 2.789 251 F HA 0.120 4.641 4.527 -0.010 0.000 0.300 251 F C 0.831 176.546 175.800 -0.143 0.000 1.132 251 F CA -0.839 57.036 58.000 -0.208 0.000 1.404 251 F CB -1.445 37.317 39.000 -0.397 0.000 1.114 251 F HN 0.512 nan 8.300 nan 0.000 0.584 252 Y N 2.483 122.720 120.300 -0.105 0.000 2.865 252 Y HA -0.190 4.354 4.550 -0.010 0.000 0.338 252 Y C 1.495 177.276 175.900 -0.198 0.000 1.269 252 Y CA -0.571 57.395 58.100 -0.224 0.000 1.585 252 Y CB 0.348 38.518 38.460 -0.483 0.000 1.224 252 Y HN -0.036 nan 8.280 nan 0.000 0.554 253 N N 4.237 122.777 118.700 -0.267 0.000 2.037 253 N HA -0.272 4.462 4.740 -0.011 0.000 0.196 253 N C 0.808 176.022 175.510 -0.494 0.000 1.034 253 N CA 2.238 55.091 53.050 -0.327 0.000 0.861 253 N CB -0.365 38.003 38.487 -0.198 0.000 1.039 253 N HN 0.696 nan 8.380 nan 0.000 0.427 254 N N -0.723 117.389 118.700 -0.979 0.000 2.573 254 N HA -0.088 4.646 4.740 -0.011 0.000 0.187 254 N C 0.480 175.804 175.510 -0.310 0.000 1.107 254 N CA 0.559 53.202 53.050 -0.680 0.000 0.918 254 N CB -0.037 37.993 38.487 -0.761 0.000 0.966 254 N HN 0.375 nan 8.380 nan 0.000 0.448 255 Y N -0.703 119.323 120.300 -0.456 0.000 2.442 255 Y HA 0.295 4.838 4.550 -0.011 0.000 0.250 255 Y C 1.551 177.320 175.900 -0.219 0.000 1.113 255 Y CA -0.677 57.273 58.100 -0.251 0.000 1.273 255 Y CB 0.336 38.681 38.460 -0.191 0.000 1.138 255 Y HN 0.014 nan 8.280 nan 0.000 0.522 256 I N -0.747 119.760 120.570 -0.105 0.000 2.685 256 I HA -0.062 4.101 4.170 -0.011 0.000 0.251 256 I C 1.983 178.167 176.117 0.113 0.000 1.102 256 I CA 1.451 62.675 61.300 -0.127 0.000 1.442 256 I CB -0.991 36.907 38.000 -0.172 0.000 1.194 256 I HN 0.091 nan 8.210 nan 0.000 0.448 257 S N -1.668 114.023 115.700 -0.015 0.000 2.539 257 S HA 0.045 4.509 4.470 -0.011 0.000 0.221 257 S C 1.205 175.779 174.600 -0.044 0.000 0.987 257 S CA 0.110 58.299 58.200 -0.018 0.000 0.929 257 S CB -0.244 62.930 63.200 -0.044 0.000 0.832 257 S HN 0.389 nan 8.310 nan 0.000 0.492 258 c N 0.945 119.510 118.600 -0.059 0.000 4.392 258 c HA -0.111 4.453 4.570 -0.011 0.000 0.280 258 c C 0.597 174.645 174.090 -0.069 0.000 1.381 258 c CA 0.991 57.286 56.329 -0.058 0.000 1.871 258 c CB -2.782 39.697 42.510 -0.051 0.000 1.323 258 c HN 0.883 nan 8.230 nan 0.000 0.772 259 T N -1.725 112.770 114.554 -0.098 0.000 2.787 259 T HA 0.432 4.776 4.350 -0.011 0.000 0.297 259 T C 0.682 175.312 174.700 -0.116 0.000 1.221 259 T CA 0.031 62.081 62.100 -0.083 0.000 1.006 259 T CB 0.832 69.668 68.868 -0.053 0.000 1.328 259 T HN 0.048 nan 8.240 nan 0.000 0.509 260 N N 0.799 119.454 118.700 -0.075 0.000 2.223 260 N HA 0.040 4.773 4.740 -0.011 0.000 0.185 260 N C 0.364 175.842 175.510 -0.053 0.000 1.016 260 N CA 0.933 53.946 53.050 -0.061 0.000 0.863 260 N CB -0.074 38.404 38.487 -0.014 0.000 0.983 260 N HN 0.427 nan 8.380 nan 0.000 0.429 261 K N 0.443 120.814 120.400 -0.047 0.000 2.183 261 K HA 0.598 4.911 4.320 -0.011 0.000 0.274 261 K C -1.300 175.269 176.600 -0.051 0.000 1.009 261 K CA -0.438 55.827 56.287 -0.037 0.000 0.888 261 K CB 0.982 33.467 32.500 -0.024 0.000 1.078 261 K HN 0.036 nan 8.250 nan 0.000 0.459 262 A N 3.201 125.991 122.820 -0.049 0.000 2.612 262 A HA 0.469 4.783 4.320 -0.011 0.000 0.293 262 A C -1.794 175.757 177.584 -0.055 0.000 1.075 262 A CA -1.025 50.978 52.037 -0.057 0.000 0.680 262 A CB 1.343 20.296 19.000 -0.079 0.000 1.279 262 A HN 0.909 nan 8.150 nan 0.000 0.411 263 N N -0.261 118.403 118.700 -0.060 0.000 2.509 263 N HA 0.474 5.208 4.740 -0.011 0.000 0.280 263 N C 0.413 175.864 175.510 -0.099 0.000 1.306 263 N CA -0.614 52.394 53.050 -0.070 0.000 0.782 263 N CB 0.908 39.363 38.487 -0.053 0.000 1.493 263 N HN 0.591 nan 8.380 nan 0.000 0.498 264 L N -0.283 120.867 121.223 -0.122 0.000 2.051 264 L HA -0.215 4.119 4.340 -0.011 0.000 0.214 264 L C 2.078 178.869 176.870 -0.132 0.000 1.076 264 L CA 1.976 56.715 54.840 -0.168 0.000 0.758 264 L CB -0.449 41.511 42.059 -0.165 0.000 0.890 264 L HN 0.791 nan 8.230 nan 0.000 0.433 265 S N -0.859 114.788 115.700 -0.087 0.000 2.382 265 S HA -0.266 4.198 4.470 -0.011 0.000 0.228 265 S C 1.868 176.450 174.600 -0.031 0.000 1.027 265 S CA 1.689 59.853 58.200 -0.060 0.000 0.991 265 S CB -0.188 62.985 63.200 -0.045 0.000 0.823 265 S HN 0.624 nan 8.310 nan 0.000 0.469 266 Q N -0.077 119.709 119.800 -0.023 0.000 2.224 266 Q HA -0.026 4.308 4.340 -0.011 0.000 0.203 266 Q C 2.164 178.226 176.000 0.104 0.000 0.970 266 Q CA 1.356 57.176 55.803 0.028 0.000 0.865 266 Q CB -0.122 28.626 28.738 0.017 0.000 0.922 266 Q HN 0.448 nan 8.270 nan 0.000 0.445 267 V N 0.594 120.514 119.914 0.011 0.000 2.453 267 V HA -0.195 3.919 4.120 -0.011 0.000 0.247 267 V C 2.176 178.317 176.094 0.077 0.000 1.048 267 V CA 1.643 63.949 62.300 0.010 0.000 1.049 267 V CB -0.718 30.987 31.823 -0.198 0.000 0.672 267 V HN 0.365 nan 8.190 nan 0.000 0.457 268 A N -0.146 122.680 122.820 0.010 0.000 2.019 268 A HA -0.216 4.097 4.320 -0.011 0.000 0.219 268 A C 1.921 179.569 177.584 0.107 0.000 1.164 268 A CA 1.773 53.819 52.037 0.015 0.000 0.644 268 A CB -0.479 18.485 19.000 -0.059 0.000 0.805 268 A HN 0.546 nan 8.150 nan 0.000 0.449 269 D N -0.743 119.716 120.400 0.098 0.000 2.117 269 D HA -0.125 4.508 4.640 -0.011 0.000 0.198 269 D C 1.634 177.986 176.300 0.087 0.000 0.982 269 D CA 1.547 55.590 54.000 0.072 0.000 0.828 269 D CB -0.472 40.329 40.800 0.001 0.000 0.967 269 D HN 0.654 nan 8.370 nan 0.000 0.464 270 H N 0.225 119.335 119.070 0.068 0.000 2.357 270 H HA 0.049 4.599 4.556 -0.010 0.000 0.301 270 H C 2.246 177.662 175.328 0.147 0.000 1.082 270 H CA 0.740 56.843 56.048 0.091 0.000 1.342 270 H CB -0.218 29.584 29.762 0.067 0.000 1.389 270 H HN 0.041 nan 8.280 nan 0.000 0.511 271 L N 0.063 121.459 121.223 0.288 0.000 2.046 271 L HA -0.196 4.138 4.340 -0.011 0.000 0.208 271 L C 1.946 179.083 176.870 0.446 0.000 1.077 271 L CA 1.163 56.193 54.840 0.316 0.000 0.747 271 L CB -0.216 41.963 42.059 0.200 0.000 0.896 271 L HN 0.315 nan 8.230 nan 0.000 0.432 272 D N -1.127 119.512 120.400 0.400 0.000 2.097 272 D HA -0.230 4.403 4.640 -0.011 0.000 0.195 272 D C 2.010 178.390 176.300 0.133 0.000 0.989 272 D CA 1.464 55.644 54.000 0.300 0.000 0.827 272 D CB -0.122 40.816 40.800 0.229 0.000 0.966 272 D HN 0.384 nan 8.370 nan 0.000 0.456 273 H N 0.425 119.518 119.070 0.038 0.000 2.321 273 H HA -0.003 4.547 4.556 -0.011 0.000 0.300 273 H C 2.186 177.498 175.328 -0.027 0.000 1.087 273 H CA 1.277 57.310 56.048 -0.024 0.000 1.319 273 H CB -0.359 29.359 29.762 -0.073 0.000 1.379 273 H HN 0.056 nan 8.280 nan 0.000 0.501 274 I N 0.212 120.776 120.570 -0.011 0.000 2.286 274 I HA -0.247 3.917 4.170 -0.011 0.000 0.248 274 I C 2.589 178.631 176.117 -0.125 0.000 1.115 274 I CA 1.506 62.755 61.300 -0.085 0.000 1.392 274 I CB -0.237 37.770 38.000 0.011 0.000 1.065 274 I HN 0.262 nan 8.210 nan 0.000 0.418 275 K N 1.086 121.436 120.400 -0.083 0.000 2.097 275 K HA -0.232 4.082 4.320 -0.011 0.000 0.205 275 K C 2.033 178.501 176.600 -0.220 0.000 1.050 275 K CA 1.768 57.940 56.287 -0.191 0.000 0.938 275 K CB 0.013 32.277 32.500 -0.393 0.000 0.718 275 K HN 0.526 nan 8.250 nan 0.000 0.442 276 E N -0.353 119.720 120.200 -0.212 0.000 2.072 276 E HA -0.115 4.229 4.350 -0.011 0.000 0.190 276 E C 1.772 178.242 176.600 -0.216 0.000 0.982 276 E CA 1.190 57.469 56.400 -0.202 0.000 0.803 276 E CB -0.105 29.500 29.700 -0.157 0.000 0.755 276 E HN 0.055 nan 8.360 nan 0.000 0.453 277 V N 1.220 120.948 119.914 -0.311 0.000 2.379 277 V HA 0.011 4.125 4.120 -0.011 0.000 0.243 277 V C 2.369 178.351 176.094 -0.186 0.000 1.035 277 V CA 1.584 63.721 62.300 -0.272 0.000 1.035 277 V CB -0.195 31.389 31.823 -0.399 0.000 0.673 277 V HN 0.477 nan 8.190 nan 0.000 0.457 278 A N -0.893 121.817 122.820 -0.184 0.000 2.195 278 A HA 0.540 4.854 4.320 -0.011 0.000 0.210 278 A C 1.240 178.761 177.584 -0.105 0.000 1.165 278 A CA 0.911 52.871 52.037 -0.128 0.000 0.806 278 A CB -0.262 18.663 19.000 -0.125 0.000 0.847 278 A HN 1.216 nan 8.150 nan 0.000 0.482 279 G N -2.632 106.093 108.800 -0.125 0.000 2.663 279 G HA2 0.292 4.245 3.960 -0.011 0.000 0.686 279 G HA3 0.292 4.245 3.960 -0.011 0.000 0.686 279 G C 0.671 175.500 174.900 -0.120 0.000 1.246 279 G CA -0.222 44.809 45.100 -0.115 0.000 0.795 279 G HN 1.261 nan 8.290 nan 0.000 0.627 280 A N 0.785 123.521 122.820 -0.140 0.000 1.972 280 A HA -0.014 4.299 4.320 -0.011 0.000 0.219 280 A C 2.306 179.857 177.584 -0.056 0.000 1.169 280 A CA 2.156 54.105 52.037 -0.147 0.000 0.635 280 A CB -0.340 18.553 19.000 -0.178 0.000 0.810 280 A HN 1.325 nan 8.150 nan 0.000 0.446 281 R N -0.765 119.713 120.500 -0.037 0.000 2.313 281 R HA 0.339 4.672 4.340 -0.011 0.000 0.199 281 R C 1.113 177.413 176.300 -0.001 0.000 0.958 281 R CA 0.814 56.912 56.100 -0.003 0.000 1.047 281 R CB -0.276 30.026 30.300 0.004 0.000 0.955 281 R HN 0.304 nan 8.270 nan 0.000 0.481 282 A N 1.178 123.986 122.820 -0.022 0.000 2.465 282 A HA 0.235 4.548 4.320 -0.011 0.000 0.255 282 A C 0.211 177.779 177.584 -0.027 0.000 1.274 282 A CA -0.328 51.696 52.037 -0.022 0.000 0.920 282 A CB 0.592 19.568 19.000 -0.040 0.000 1.033 282 A HN 0.146 nan 8.150 nan 0.000 0.516 283 V N -0.269 119.636 119.914 -0.015 0.000 2.483 283 V HA 0.836 4.949 4.120 -0.011 0.000 0.295 283 V C 0.251 176.285 176.094 -0.100 0.000 1.035 283 V CA 0.493 62.778 62.300 -0.026 0.000 0.896 283 V CB 1.390 33.260 31.823 0.078 0.000 0.986 283 V HN 0.576 nan 8.190 nan 0.000 0.447 284 G N 4.583 113.259 108.800 -0.207 0.000 2.782 284 G HA2 0.641 4.594 3.960 -0.011 0.000 0.304 284 G HA3 0.641 4.594 3.960 -0.011 0.000 0.304 284 G C -1.853 172.757 174.900 -0.483 0.000 1.315 284 G CA -0.702 44.212 45.100 -0.310 0.000 0.791 284 G HN 0.583 nan 8.290 nan 0.000 0.519 285 F N -0.142 119.877 119.950 0.115 0.000 2.507 285 F HA 0.630 5.150 4.527 -0.011 0.000 0.325 285 F C 0.646 176.447 175.800 0.002 0.000 1.116 285 F CA -0.470 57.594 58.000 0.107 0.000 0.930 285 F CB 2.995 42.152 39.000 0.261 0.000 1.146 285 F HN 0.672 nan 8.300 nan 0.000 0.447 286 G N 1.058 109.873 108.800 0.025 0.000 4.412 286 G HA2 0.358 4.311 3.960 -0.011 0.000 0.262 286 G HA3 0.358 4.311 3.960 -0.011 0.000 0.262 286 G C 0.884 175.628 174.900 -0.259 0.000 1.142 286 G CA -0.064 45.024 45.100 -0.021 0.000 0.783 286 G HN 0.956 nan 8.290 nan 0.000 0.533 287 G N 0.914 109.350 108.800 -0.606 0.000 2.550 287 G HA2 -0.179 3.774 3.960 -0.011 0.000 0.222 287 G HA3 -0.179 3.774 3.960 -0.011 0.000 0.222 287 G C 0.963 175.464 174.900 -0.665 0.000 1.113 287 G CA 1.335 45.689 45.100 -1.243 0.000 0.748 287 G HN 0.728 nan 8.290 nan 0.000 0.585 288 D N -2.474 117.789 120.400 -0.228 0.000 3.068 288 D HA -0.154 4.479 4.640 -0.011 0.000 0.218 288 D C -0.067 176.239 176.300 0.009 0.000 1.145 288 D CA 0.175 54.162 54.000 -0.022 0.000 0.896 288 D CB -1.751 39.066 40.800 0.028 0.000 1.105 288 D HN 0.164 nan 8.370 nan 0.000 0.423 289 F N 1.038 121.048 119.950 0.101 0.000 2.602 289 F HA 0.141 4.661 4.527 -0.011 0.000 0.367 289 F C 1.883 177.870 175.800 0.312 0.000 1.126 289 F CA 0.631 58.757 58.000 0.210 0.000 1.321 289 F CB 0.340 39.459 39.000 0.200 0.000 1.094 289 F HN -0.029 nan 8.300 nan 0.000 0.594 290 D N 1.292 122.151 120.400 0.765 0.000 2.978 290 D HA -0.184 4.450 4.640 -0.011 0.000 0.205 290 D C 1.335 177.800 176.300 0.275 0.000 1.093 290 D CA 1.383 55.606 54.000 0.372 0.000 1.006 290 D CB -1.176 39.803 40.800 0.299 0.000 1.116 290 D HN 0.815 nan 8.370 nan 0.000 0.419 291 G N -0.425 108.512 108.800 0.228 0.000 3.079 291 G HA2 0.397 4.351 3.960 -0.011 0.000 0.233 291 G HA3 0.397 4.351 3.960 -0.011 0.000 0.233 291 G C 0.518 175.406 174.900 -0.021 0.000 1.062 291 G CA 0.649 45.804 45.100 0.091 0.000 0.809 291 G HN 0.437 nan 8.290 nan 0.000 0.535 292 V N -2.737 117.179 119.914 0.004 0.000 2.914 292 V HA 0.691 4.805 4.120 -0.011 0.000 0.314 292 V C -1.865 174.249 176.094 0.034 0.000 1.084 292 V CA -2.016 60.158 62.300 -0.210 0.000 0.963 292 V CB 2.322 33.868 31.823 -0.461 0.000 1.025 292 V HN -0.065 nan 8.190 nan 0.000 0.432 293 P HA 0.154 nan 4.420 nan 0.000 0.235 293 P C 0.201 177.624 177.300 0.205 0.000 1.177 293 P CA 0.411 63.586 63.100 0.124 0.000 0.785 293 P CB 0.487 32.247 31.700 0.100 0.000 0.885 294 R N 0.246 120.900 120.500 0.257 0.000 2.532 294 R HA 0.515 4.849 4.340 -0.011 0.000 0.297 294 R C -0.786 175.639 176.300 0.209 0.000 0.984 294 R CA -0.771 55.472 56.100 0.238 0.000 0.884 294 R CB 2.771 33.196 30.300 0.207 0.000 1.182 294 R HN -0.148 nan 8.270 nan 0.000 0.442 295 V N 0.453 120.436 119.914 0.115 0.000 2.823 295 V HA 0.672 4.786 4.120 -0.011 0.000 0.312 295 V C -2.630 173.474 176.094 0.015 0.000 1.072 295 V CA -3.052 59.272 62.300 0.039 0.000 0.937 295 V CB 1.951 33.765 31.823 -0.014 0.000 1.013 295 V HN 0.519 nan 8.190 nan 0.000 0.430 296 P HA 0.165 nan 4.420 nan 0.000 0.269 296 P C -0.494 176.776 177.300 -0.050 0.000 1.217 296 P CA -0.003 63.058 63.100 -0.064 0.000 0.783 296 P CB 0.268 31.888 31.700 -0.133 0.000 0.898 297 E N 0.604 120.774 120.200 -0.048 0.000 2.324 297 E HA 0.327 4.671 4.350 -0.011 0.000 0.271 297 E C 1.170 177.733 176.600 -0.062 0.000 1.028 297 E CA 0.585 56.962 56.400 -0.038 0.000 0.890 297 E CB -0.260 29.421 29.700 -0.032 0.000 1.004 297 E HN 0.746 nan 8.360 nan 0.000 0.431 298 G N 3.033 111.800 108.800 -0.054 0.000 2.234 298 G HA2 -0.282 3.672 3.960 -0.011 0.000 0.235 298 G HA3 -0.282 3.672 3.960 -0.011 0.000 0.235 298 G C 0.365 175.205 174.900 -0.100 0.000 0.997 298 G CA -0.226 44.829 45.100 -0.075 0.000 0.623 298 G HN 0.467 nan 8.290 nan 0.000 0.514 299 L N 0.719 121.884 121.223 -0.097 0.000 2.960 299 L HA 0.420 4.754 4.340 -0.011 0.000 0.274 299 L C 1.298 178.203 176.870 0.058 0.000 1.327 299 L CA -0.469 54.326 54.840 -0.074 0.000 0.860 299 L CB 1.028 42.948 42.059 -0.233 0.000 1.239 299 L HN 0.031 nan 8.230 nan 0.000 0.551 300 E N 0.983 121.190 120.200 0.013 0.000 2.153 300 E HA -0.133 4.210 4.350 -0.011 0.000 0.194 300 E C 0.063 176.663 176.600 -0.000 0.000 0.988 300 E CA 1.181 57.602 56.400 0.036 0.000 0.811 300 E CB 0.076 29.793 29.700 0.028 0.000 0.746 300 E HN 0.737 nan 8.360 nan 0.000 0.466 301 D N -3.498 116.805 120.400 -0.162 0.000 2.838 301 D HA 0.019 4.652 4.640 -0.011 0.000 0.334 301 D C 0.678 176.469 176.300 -0.848 0.000 1.315 301 D CA -0.103 53.589 54.000 -0.513 0.000 0.917 301 D CB 0.500 41.194 40.800 -0.177 0.000 1.435 301 D HN -0.153 nan 8.370 nan 0.000 0.517 302 V N -1.382 118.060 119.914 -0.786 0.000 3.078 302 V HA -0.048 4.066 4.120 -0.011 0.000 0.265 302 V C 1.505 177.625 176.094 0.043 0.000 1.122 302 V CA 1.880 63.979 62.300 -0.336 0.000 1.141 302 V CB -1.254 30.549 31.823 -0.033 0.000 0.735 302 V HN 0.650 nan 8.190 nan 0.000 0.498 303 S N -0.609 115.070 115.700 -0.036 0.000 2.603 303 S HA 0.101 4.565 4.470 -0.011 0.000 0.220 303 S C 1.517 176.154 174.600 0.061 0.000 0.967 303 S CA -0.042 58.192 58.200 0.056 0.000 0.920 303 S CB -0.280 62.932 63.200 0.020 0.000 0.773 303 S HN 0.588 nan 8.310 nan 0.000 0.529 304 K N 0.592 120.972 120.400 -0.032 0.000 2.404 304 K HA 0.201 4.515 4.320 -0.011 0.000 0.194 304 K C 0.686 177.229 176.600 -0.095 0.000 1.023 304 K CA 0.100 56.344 56.287 -0.072 0.000 1.094 304 K CB -0.575 31.852 32.500 -0.121 0.000 0.841 304 K HN 0.508 nan 8.250 nan 0.000 0.523 305 Y N 1.525 121.819 120.300 -0.011 0.000 2.151 305 Y HA -0.182 4.362 4.550 -0.011 0.000 0.284 305 Y C -0.628 175.176 175.900 -0.161 0.000 1.166 305 Y CA 1.534 59.572 58.100 -0.104 0.000 1.163 305 Y CB -1.581 36.817 38.460 -0.104 0.000 0.974 305 Y HN 0.149 nan 8.280 nan 0.000 0.511 306 P HA -0.127 nan 4.420 nan 0.000 0.218 306 P C 0.913 178.151 177.300 -0.103 0.000 1.148 306 P CA 1.909 64.948 63.100 -0.102 0.000 0.822 306 P CB 0.061 31.675 31.700 -0.143 0.000 0.784 307 D N -1.203 119.147 120.400 -0.084 0.000 2.183 307 D HA -0.088 4.545 4.640 -0.011 0.000 0.203 307 D C 1.779 178.001 176.300 -0.131 0.000 0.969 307 D CA 0.747 54.692 54.000 -0.092 0.000 0.842 307 D CB -0.559 40.191 40.800 -0.084 0.000 0.957 307 D HN 0.083 nan 8.370 nan 0.000 0.484 308 L N 0.763 121.885 121.223 -0.169 0.000 2.072 308 L HA -0.066 4.268 4.340 -0.011 0.000 0.205 308 L C 1.908 178.671 176.870 -0.178 0.000 1.079 308 L CA 1.183 55.902 54.840 -0.202 0.000 0.752 308 L CB -0.375 41.524 42.059 -0.265 0.000 0.906 308 L HN -0.091 nan 8.230 nan 0.000 0.436 309 I N 0.158 120.637 120.570 -0.152 0.000 2.252 309 I HA -0.207 3.956 4.170 -0.011 0.000 0.245 309 I C 2.673 178.701 176.117 -0.148 0.000 1.102 309 I CA 1.327 62.547 61.300 -0.134 0.000 1.385 309 I CB -1.800 36.141 38.000 -0.098 0.000 1.064 309 I HN 0.339 nan 8.210 nan 0.000 0.414 310 A N 0.696 123.445 122.820 -0.118 0.000 1.908 310 A HA -0.272 4.042 4.320 -0.011 0.000 0.218 310 A C 2.279 179.751 177.584 -0.187 0.000 1.181 310 A CA 2.158 54.154 52.037 -0.067 0.000 0.627 310 A CB -0.624 18.374 19.000 -0.002 0.000 0.818 310 A HN 0.426 nan 8.150 nan 0.000 0.445 311 E N 0.252 120.332 120.200 -0.201 0.000 2.110 311 E HA -0.114 4.230 4.350 -0.011 0.000 0.193 311 E C 1.777 178.189 176.600 -0.313 0.000 0.988 311 E CA 1.223 57.478 56.400 -0.243 0.000 0.804 311 E CB -0.415 29.174 29.700 -0.185 0.000 0.745 311 E HN 0.617 nan 8.360 nan 0.000 0.458 312 L N -0.098 120.898 121.223 -0.379 0.000 2.141 312 L HA -0.097 4.236 4.340 -0.011 0.000 0.209 312 L C 2.425 179.118 176.870 -0.296 0.000 1.094 312 L CA 0.711 55.187 54.840 -0.606 0.000 0.763 312 L CB -0.379 41.062 42.059 -1.030 0.000 0.908 312 L HN 0.213 nan 8.230 nan 0.000 0.437 313 L N -0.547 120.531 121.223 -0.242 0.000 2.093 313 L HA -0.164 4.169 4.340 -0.011 0.000 0.208 313 L C 2.793 179.380 176.870 -0.472 0.000 1.085 313 L CA 1.000 55.753 54.840 -0.145 0.000 0.755 313 L CB -0.490 41.581 42.059 0.020 0.000 0.904 313 L HN 0.238 nan 8.230 nan 0.000 0.435 314 R N 0.703 120.626 120.500 -0.962 0.000 2.120 314 R HA -0.106 4.228 4.340 -0.011 0.000 0.234 314 R C 1.833 177.922 176.300 -0.351 0.000 1.123 314 R CA 1.080 56.514 56.100 -1.110 0.000 0.975 314 R CB 0.053 29.838 30.300 -0.858 0.000 0.866 314 R HN 0.304 nan 8.270 nan 0.000 0.446 315 R N 0.096 120.497 120.500 -0.166 0.000 2.335 315 R HA 0.049 4.383 4.340 -0.011 0.000 0.223 315 R C 0.120 176.516 176.300 0.160 0.000 0.940 315 R CA 0.247 56.371 56.100 0.040 0.000 1.086 315 R CB -0.085 30.292 30.300 0.128 0.000 1.073 315 R HN 0.230 nan 8.270 nan 0.000 0.504 316 N N -0.793 117.976 118.700 0.116 0.000 2.850 316 N HA -0.149 4.585 4.740 -0.011 0.000 0.249 316 N C -1.327 174.316 175.510 0.221 0.000 1.060 316 N CA 0.431 53.572 53.050 0.152 0.000 0.825 316 N CB -0.997 37.549 38.487 0.097 0.000 1.132 316 N HN 0.215 nan 8.380 nan 0.000 0.564 317 W N 1.520 122.814 121.300 -0.010 0.000 2.210 317 W HA 0.229 4.882 4.660 -0.011 0.000 0.330 317 W C 1.489 178.026 176.519 0.030 0.000 1.334 317 W CA 0.409 57.760 57.345 0.009 0.000 1.227 317 W CB -0.056 29.411 29.460 0.012 0.000 1.178 317 W HN 0.151 nan 8.180 nan 0.000 0.560 318 T N -1.103 113.571 114.554 0.202 0.000 2.788 318 T HA 0.077 4.420 4.350 -0.011 0.000 0.287 318 T C 1.080 175.883 174.700 0.172 0.000 1.007 318 T CA -0.275 61.915 62.100 0.149 0.000 1.005 318 T CB 1.135 70.052 68.868 0.082 0.000 1.012 318 T HN 0.635 nan 8.240 nan 0.000 0.530 319 E N 0.585 120.863 120.200 0.131 0.000 2.051 319 E HA -0.154 4.190 4.350 -0.011 0.000 0.192 319 E C 2.382 179.053 176.600 0.119 0.000 0.991 319 E CA 1.203 57.673 56.400 0.116 0.000 0.799 319 E CB -0.650 29.101 29.700 0.086 0.000 0.748 319 E HN 0.807 nan 8.360 nan 0.000 0.449 320 A N 1.052 123.932 122.820 0.101 0.000 1.908 320 A HA -0.271 4.043 4.320 -0.011 0.000 0.218 320 A C 1.947 179.602 177.584 0.118 0.000 1.181 320 A CA 1.914 54.007 52.037 0.092 0.000 0.627 320 A CB -0.618 18.421 19.000 0.064 0.000 0.818 320 A HN 0.370 nan 8.150 nan 0.000 0.445 321 E N -0.421 119.861 120.200 0.136 0.000 2.077 321 E HA -0.144 4.200 4.350 -0.011 0.000 0.193 321 E C 2.091 178.899 176.600 0.347 0.000 0.989 321 E CA 1.633 58.145 56.400 0.186 0.000 0.800 321 E CB -0.365 29.407 29.700 0.120 0.000 0.746 321 E HN 0.673 nan 8.360 nan 0.000 0.452 322 V N -0.648 119.472 119.914 0.343 0.000 2.548 322 V HA -0.131 3.983 4.120 -0.011 0.000 0.249 322 V C 1.812 178.041 176.094 0.225 0.000 1.055 322 V CA 1.367 63.844 62.300 0.295 0.000 1.065 322 V CB -0.336 31.602 31.823 0.191 0.000 0.681 322 V HN 0.049 nan 8.190 nan 0.000 0.462 323 K N 1.281 121.788 120.400 0.177 0.000 2.148 323 K HA 0.068 4.382 4.320 -0.011 0.000 0.204 323 K C 2.266 178.967 176.600 0.169 0.000 1.050 323 K CA 1.394 57.772 56.287 0.152 0.000 0.942 323 K CB -0.639 31.933 32.500 0.119 0.000 0.724 323 K HN 0.612 nan 8.250 nan 0.000 0.446 324 G N 0.963 109.860 108.800 0.162 0.000 2.394 324 G HA2 -0.213 3.740 3.960 -0.011 0.000 0.215 324 G HA3 -0.213 3.740 3.960 -0.011 0.000 0.215 324 G C 1.600 176.588 174.900 0.146 0.000 1.165 324 G CA 0.784 45.969 45.100 0.142 0.000 0.784 324 G HN 0.328 nan 8.290 nan 0.000 0.535 325 A N 0.413 123.335 122.820 0.170 0.000 1.930 325 A HA 0.157 4.470 4.320 -0.011 0.000 0.217 325 A C 2.416 180.109 177.584 0.181 0.000 1.175 325 A CA 1.051 53.126 52.037 0.063 0.000 0.627 325 A CB -0.343 18.687 19.000 0.050 0.000 0.815 325 A HN 0.350 nan 8.150 nan 0.000 0.443 326 L N -1.926 119.508 121.223 0.352 0.000 1.988 326 L HA -0.103 4.231 4.340 -0.011 0.000 0.207 326 L C 2.555 179.618 176.870 0.321 0.000 1.071 326 L CA 1.645 56.729 54.840 0.408 0.000 0.744 326 L CB -0.181 42.027 42.059 0.248 0.000 0.893 326 L HN 0.483 nan 8.230 nan 0.000 0.433 327 A N -2.773 120.209 122.820 0.270 0.000 1.998 327 A HA 0.026 4.340 4.320 -0.011 0.000 0.180 327 A C 1.483 179.214 177.584 0.245 0.000 1.858 327 A CA -0.055 52.162 52.037 0.301 0.000 1.403 327 A CB -0.078 19.184 19.000 0.437 0.000 1.550 327 A HN 0.190 nan 8.150 nan 0.000 0.385 328 D N 1.358 121.881 120.400 0.205 0.000 2.178 328 D HA -0.122 4.511 4.640 -0.011 0.000 0.201 328 D C 1.248 177.629 176.300 0.134 0.000 0.980 328 D CA 1.224 55.321 54.000 0.163 0.000 0.842 328 D CB -0.122 40.761 40.800 0.139 0.000 0.948 328 D HN 0.396 nan 8.370 nan 0.000 0.472 329 N N 0.610 119.384 118.700 0.123 0.000 2.216 329 N HA -0.076 4.658 4.740 -0.011 0.000 0.183 329 N C 1.850 177.423 175.510 0.105 0.000 1.017 329 N CA 0.088 53.194 53.050 0.094 0.000 0.861 329 N CB -0.348 38.178 38.487 0.066 0.000 0.986 329 N HN 0.182 nan 8.380 nan 0.000 0.428 330 L N 1.122 122.425 121.223 0.132 0.000 2.017 330 L HA -0.045 4.289 4.340 -0.011 0.000 0.208 330 L C 1.833 178.834 176.870 0.219 0.000 1.073 330 L CA 1.277 56.209 54.840 0.153 0.000 0.745 330 L CB -0.755 41.426 42.059 0.203 0.000 0.894 330 L HN 0.126 nan 8.230 nan 0.000 0.432 331 L N -0.271 121.082 121.223 0.217 0.000 2.046 331 L HA -0.234 4.099 4.340 -0.011 0.000 0.208 331 L C 2.898 179.874 176.870 0.176 0.000 1.077 331 L CA 1.375 56.341 54.840 0.209 0.000 0.747 331 L CB -0.577 41.565 42.059 0.139 0.000 0.896 331 L HN 0.330 nan 8.230 nan 0.000 0.432 332 R N 0.031 120.613 120.500 0.137 0.000 2.073 332 R HA -0.146 4.188 4.340 -0.011 0.000 0.234 332 R C 2.195 178.567 176.300 0.122 0.000 1.134 332 R CA 1.658 57.822 56.100 0.106 0.000 0.952 332 R CB -0.200 30.149 30.300 0.082 0.000 0.850 332 R HN 0.167 nan 8.270 nan 0.000 0.433 333 V N 0.972 120.964 119.914 0.131 0.000 2.358 333 V HA -0.220 3.893 4.120 -0.011 0.000 0.246 333 V C 2.195 178.415 176.094 0.210 0.000 1.047 333 V CA 1.509 63.882 62.300 0.122 0.000 1.035 333 V CB -0.731 31.133 31.823 0.069 0.000 0.658 333 V HN 0.299 nan 8.190 nan 0.000 0.452 334 F N 1.343 121.336 119.950 0.073 0.000 2.134 334 F HA -0.114 4.406 4.527 -0.012 0.000 0.299 334 F C 2.401 178.243 175.800 0.070 0.000 1.097 334 F CA 1.691 59.748 58.000 0.094 0.000 1.264 334 F CB -0.537 38.542 39.000 0.132 0.000 1.001 334 F HN 0.302 nan 8.300 nan 0.000 0.479 335 E N -0.306 120.014 120.200 0.199 0.000 2.106 335 E HA -0.148 4.196 4.350 -0.011 0.000 0.192 335 E C 2.320 178.968 176.600 0.079 0.000 0.984 335 E CA 0.968 57.403 56.400 0.059 0.000 0.806 335 E CB -0.274 29.446 29.700 0.033 0.000 0.750 335 E HN 0.374 nan 8.360 nan 0.000 0.458 336 A N 0.896 123.779 122.820 0.105 0.000 1.930 336 A HA -0.114 4.200 4.320 -0.011 0.000 0.217 336 A C 2.453 180.092 177.584 0.091 0.000 1.175 336 A CA 0.900 52.986 52.037 0.080 0.000 0.627 336 A CB -0.479 18.564 19.000 0.071 0.000 0.815 336 A HN 0.108 nan 8.150 nan 0.000 0.443 337 V N 0.135 120.135 119.914 0.144 0.000 2.490 337 V HA -0.250 3.864 4.120 -0.011 0.000 0.250 337 V C 2.349 178.527 176.094 0.142 0.000 1.061 337 V CA 2.272 64.665 62.300 0.156 0.000 1.064 337 V CB -0.740 31.227 31.823 0.240 0.000 0.670 337 V HN 0.650 nan 8.190 nan 0.000 0.461 338 E N -0.631 119.649 120.200 0.133 0.000 2.112 338 E HA -0.172 4.171 4.350 -0.011 0.000 0.190 338 E C 2.369 178.993 176.600 0.041 0.000 0.979 338 E CA 0.807 57.250 56.400 0.071 0.000 0.814 338 E CB -0.108 29.587 29.700 -0.009 0.000 0.762 338 E HN 0.541 nan 8.360 nan 0.000 0.460 339 Q N 0.144 119.966 119.800 0.036 0.000 2.119 339 Q HA -0.056 4.278 4.340 -0.011 0.000 0.201 339 Q C 1.978 177.992 176.000 0.022 0.000 0.972 339 Q CA 1.281 57.098 55.803 0.023 0.000 0.847 339 Q CB -0.199 28.553 28.738 0.022 0.000 0.903 339 Q HN 0.225 nan 8.270 nan 0.000 0.433 340 A N 1.375 124.213 122.820 0.029 0.000 2.238 340 A HA 0.049 4.362 4.320 -0.011 0.000 0.208 340 A C 1.184 178.774 177.584 0.011 0.000 1.177 340 A CA 0.366 52.415 52.037 0.020 0.000 0.804 340 A CB -0.203 18.811 19.000 0.023 0.000 0.823 340 A HN 0.343 nan 8.150 nan 0.000 0.482 341 S N -0.467 115.242 115.700 0.016 0.000 2.614 341 S HA 0.342 4.805 4.470 -0.011 0.000 0.265 341 S C -0.210 174.384 174.600 -0.010 0.000 1.303 341 S CA -0.402 57.797 58.200 -0.002 0.000 1.000 341 S CB 0.779 63.984 63.200 0.009 0.000 0.935 341 S HN 0.429 nan 8.310 nan 0.000 0.551 342 N N 1.192 119.876 118.700 -0.027 0.000 2.710 342 N HA 0.256 4.989 4.740 -0.011 0.000 0.244 342 N C 0.146 175.637 175.510 -0.033 0.000 1.321 342 N CA -0.260 52.776 53.050 -0.023 0.000 0.758 342 N CB 0.285 38.758 38.487 -0.023 0.000 1.284 342 N HN 0.635 nan 8.380 nan 0.000 0.530 343 L N 0.718 121.927 121.223 -0.024 0.000 2.465 343 L HA -0.039 4.294 4.340 -0.011 0.000 0.224 343 L C 2.529 179.391 176.870 -0.013 0.000 1.145 343 L CA 1.058 55.884 54.840 -0.023 0.000 0.834 343 L CB -0.513 41.547 42.059 0.002 0.000 0.944 343 L HN 0.584 nan 8.230 nan 0.000 0.451 344 T N -3.555 110.993 114.554 -0.010 0.000 2.978 344 T HA -0.158 4.186 4.350 -0.011 0.000 0.262 344 T C 1.049 175.742 174.700 -0.012 0.000 1.063 344 T CA -0.002 62.094 62.100 -0.007 0.000 1.140 344 T CB -0.069 68.796 68.868 -0.004 0.000 0.886 344 T HN 0.273 nan 8.240 nan 0.000 0.470 345 Q N 1.495 121.284 119.800 -0.018 0.000 2.330 345 Q HA 0.448 4.781 4.340 -0.011 0.000 0.279 345 Q C -0.140 175.846 176.000 -0.024 0.000 1.024 345 Q CA -0.472 55.318 55.803 -0.021 0.000 0.900 345 Q CB 0.520 29.242 28.738 -0.026 0.000 1.221 345 Q HN 0.579 nan 8.270 nan 0.000 0.396 346 A N 5.981 128.789 122.820 -0.020 0.000 2.520 346 A HA 0.260 4.574 4.320 -0.011 0.000 0.245 346 A C -2.175 175.393 177.584 -0.027 0.000 1.072 346 A CA -1.041 50.985 52.037 -0.019 0.000 0.761 346 A CB -0.267 18.724 19.000 -0.015 0.000 1.004 346 A HN 0.620 nan 8.150 nan 0.000 0.499 347 P HA 0.108 nan 4.420 nan 0.000 0.269 347 P C -0.253 177.027 177.300 -0.034 0.000 1.215 347 P CA -0.114 62.964 63.100 -0.038 0.000 0.780 347 P CB 0.453 32.136 31.700 -0.030 0.000 0.898 348 E N 2.159 122.332 120.200 -0.046 0.000 2.366 348 E HA -0.044 4.300 4.350 -0.011 0.000 0.266 348 E C 0.764 177.357 176.600 -0.013 0.000 1.015 348 E CA 0.509 56.885 56.400 -0.040 0.000 0.906 348 E CB 0.265 29.919 29.700 -0.077 0.000 0.979 348 E HN 0.581 nan 8.360 nan 0.000 0.443 349 E N 1.645 121.847 120.200 0.004 0.000 2.676 349 E HA 0.073 4.417 4.350 -0.011 0.000 0.225 349 E C 0.029 176.646 176.600 0.028 0.000 0.944 349 E CA -0.252 56.156 56.400 0.014 0.000 1.156 349 E CB 0.302 30.001 29.700 -0.002 0.000 1.117 349 E HN 0.326 nan 8.360 nan 0.000 0.523 350 E N 3.704 123.934 120.200 0.051 0.000 2.166 350 E HA 0.143 4.486 4.350 -0.011 0.000 0.279 350 E C -1.927 174.751 176.600 0.129 0.000 1.095 350 E CA -2.334 54.106 56.400 0.067 0.000 0.888 350 E CB 0.701 30.443 29.700 0.071 0.000 1.041 350 E HN 0.079 nan 8.360 nan 0.000 0.414 351 P HA 0.027 nan 4.420 nan 0.000 0.274 351 P C 0.084 177.348 177.300 -0.061 0.000 1.256 351 P CA -0.282 62.828 63.100 0.017 0.000 0.795 351 P CB 0.852 32.514 31.700 -0.063 0.000 1.038 352 I N 1.547 121.828 120.570 -0.481 0.000 2.648 352 I HA 0.105 4.269 4.170 -0.011 0.000 0.284 352 I C -2.084 173.944 176.117 -0.148 0.000 1.153 352 I CA -2.264 58.678 61.300 -0.597 0.000 1.426 352 I CB 0.668 38.010 38.000 -1.097 0.000 1.381 352 I HN 0.211 nan 8.210 nan 0.000 0.571 353 P HA -0.070 nan 4.420 nan 0.000 0.265 353 P C 0.368 177.517 177.300 -0.252 0.000 1.193 353 P CA -0.135 62.918 63.100 -0.077 0.000 0.765 353 P CB 0.618 32.291 31.700 -0.045 0.000 0.823 354 L N 4.376 125.310 121.223 -0.482 0.000 2.081 354 L HA -0.234 4.100 4.340 -0.011 0.000 0.212 354 L C 1.358 177.956 176.870 -0.453 0.000 1.080 354 L CA 2.237 56.607 54.840 -0.783 0.000 0.754 354 L CB -1.289 40.170 42.059 -1.000 0.000 0.893 354 L HN 0.414 nan 8.230 nan 0.000 0.433 355 D N -2.351 117.881 120.400 -0.280 0.000 2.350 355 D HA -0.222 4.412 4.640 -0.011 0.000 0.216 355 D C 1.753 177.979 176.300 -0.124 0.000 0.968 355 D CA 0.941 54.837 54.000 -0.174 0.000 0.894 355 D CB -0.292 40.441 40.800 -0.113 0.000 0.909 355 D HN 0.529 nan 8.370 nan 0.000 0.520 356 Q N -0.421 119.301 119.800 -0.129 0.000 2.384 356 Q HA 0.244 4.578 4.340 -0.011 0.000 0.207 356 Q C 0.187 176.154 176.000 -0.055 0.000 0.904 356 Q CA -0.169 55.595 55.803 -0.065 0.000 0.933 356 Q CB 0.634 29.355 28.738 -0.028 0.000 1.077 356 Q HN 0.365 nan 8.270 nan 0.000 0.522 357 L N 1.152 122.308 121.223 -0.111 0.000 2.319 357 L HA 0.281 4.615 4.340 -0.011 0.000 0.280 357 L C 0.601 177.462 176.870 -0.015 0.000 1.099 357 L CA -0.551 54.255 54.840 -0.057 0.000 0.828 357 L CB 0.795 42.796 42.059 -0.096 0.000 1.150 357 L HN 0.067 nan 8.230 nan 0.000 0.442 358 G N 1.325 110.139 108.800 0.023 0.000 2.601 358 G HA2 0.685 4.639 3.960 -0.011 0.000 0.317 358 G HA3 0.685 4.639 3.960 -0.011 0.000 0.317 358 G C -0.160 174.763 174.900 0.038 0.000 1.246 358 G CA -0.120 44.994 45.100 0.024 0.000 1.012 358 G HN 0.949 nan 8.290 nan 0.000 0.494 359 G N -1.453 107.363 108.800 0.026 0.000 2.795 359 G HA2 0.086 4.039 3.960 -0.011 0.000 0.664 359 G HA3 0.086 4.039 3.960 -0.011 0.000 0.664 359 G C 0.235 175.148 174.900 0.021 0.000 1.381 359 G CA 0.144 45.259 45.100 0.024 0.000 0.853 359 G HN 1.393 nan 8.290 nan 0.000 0.545 360 S N -0.775 114.931 115.700 0.011 0.000 2.624 360 S HA 0.359 4.823 4.470 -0.011 0.000 0.246 360 S C 0.354 174.949 174.600 -0.009 0.000 1.072 360 S CA 0.311 58.509 58.200 -0.004 0.000 1.045 360 S CB 0.336 63.533 63.200 -0.005 0.000 0.851 360 S HN 0.959 nan 8.310 nan 0.000 0.480 361 C N 3.135 122.436 119.300 0.002 0.000 2.624 361 C HA 0.465 4.919 4.460 -0.011 0.000 0.263 361 C C 0.776 175.771 174.990 0.008 0.000 1.587 361 C CA -0.753 58.268 59.018 0.006 0.000 1.718 361 C CB -1.487 26.266 27.740 0.021 0.000 3.050 361 C HN 0.718 nan 8.230 nan 0.000 0.517 362 R N -0.694 119.790 120.500 -0.026 0.000 2.844 362 R HA 0.784 5.118 4.340 -0.011 0.000 0.264 362 R C -1.003 175.205 176.300 -0.153 0.000 1.077 362 R CA -0.333 55.750 56.100 -0.028 0.000 0.953 362 R CB 0.983 31.306 30.300 0.038 0.000 1.272 362 R HN 0.165 nan 8.270 nan 0.000 0.447 363 T N -2.749 111.724 114.554 -0.135 0.000 2.887 363 T HA 0.419 4.762 4.350 -0.011 0.000 0.292 363 T C -0.343 174.223 174.700 -0.223 0.000 1.087 363 T CA -0.854 61.073 62.100 -0.287 0.000 1.009 363 T CB 1.642 70.450 68.868 -0.099 0.000 1.203 363 T HN 0.786 nan 8.240 nan 0.000 0.518 364 H N -0.521 118.428 119.070 -0.201 0.000 2.481 364 H HA 0.314 4.864 4.556 -0.011 0.000 0.273 364 H C -0.744 174.587 175.328 0.006 0.000 1.145 364 H CA -0.761 55.260 56.048 -0.046 0.000 0.964 364 H CB -0.114 29.604 29.762 -0.074 0.000 1.722 364 H HN 0.419 nan 8.280 nan 0.000 0.573 365 Y N 0.454 120.883 120.300 0.215 0.000 2.578 365 Y HA 0.145 4.690 4.550 -0.007 0.000 0.339 365 Y C 1.767 177.716 175.900 0.082 0.000 1.231 365 Y CA 1.520 59.695 58.100 0.124 0.000 1.461 365 Y CB 0.630 39.129 38.460 0.065 0.000 1.323 365 Y HN 0.557 nan 8.280 nan 0.000 0.590 366 G N 0.723 109.632 108.800 0.182 0.000 2.383 366 G HA2 -0.319 3.635 3.960 -0.011 0.000 0.229 366 G HA3 -0.319 3.635 3.960 -0.011 0.000 0.229 366 G C -0.271 174.574 174.900 -0.092 0.000 1.089 366 G CA -0.218 44.872 45.100 -0.017 0.000 0.640 366 G HN 0.537 nan 8.290 nan 0.000 0.510 367 Y N 2.086 122.413 120.300 0.045 0.000 2.359 367 Y HA 0.485 5.028 4.550 -0.011 0.000 0.334 367 Y C 1.466 177.367 175.900 0.002 0.000 1.058 367 Y CA 0.561 58.662 58.100 0.001 0.000 1.244 367 Y CB 1.701 40.135 38.460 -0.043 0.000 1.187 367 Y HN 0.487 nan 8.280 nan 0.000 0.510 368 S N -0.487 115.303 115.700 0.149 0.000 4.772 368 S HA 0.094 4.558 4.470 -0.011 0.000 0.177 368 S C 0.512 175.149 174.600 0.060 0.000 1.117 368 S CA 0.121 58.373 58.200 0.087 0.000 1.250 368 S CB -0.625 62.613 63.200 0.063 0.000 1.749 368 S HN 0.496 nan 8.310 nan 0.000 0.589 369 S N 0.000 115.730 115.700 0.050 0.000 2.498 369 S HA 0.000 4.464 4.470 -0.011 0.000 0.327 369 S CA 0.000 58.221 58.200 0.035 0.000 1.107 369 S CB 0.000 63.216 63.200 0.026 0.000 0.593 369 S HN 0.000 nan 8.310 nan 0.000 0.517