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 3occ_1_D DATA FIRST_RESID 2 DATA SEQUENCE ATPHINAEMG DFADVVLMPG DPLRAKFIAE TFLQDVREVN NVRGMLGFTG DATA SEQUENCE TYKGRKISVM GHGMGIPSCS IYAKELITDF GVKKIIRVGS CGAVRTDVKL DATA SEQUENCE RDVVIGMGAC TDSKVNRMRF KDHDYAAIAD FEMTRNAVDA AKAKGVNVRV DATA SEQUENCE GNLFSADLFY TPDPQMFDVM EKYGILGVEM EAAGIYGVAA EFGAKALTIC DATA SEQUENCE TVSDHIRTGE QTTAAERQTT FNDMIEIALE SVLLGDNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.599 177.584 0.024 0.000 1.274 2 A CA 0.000 52.060 52.037 0.038 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 T N -1.422 113.168 114.554 0.060 0.000 2.813 3 T HA 0.440 4.790 4.350 -0.000 0.000 0.297 3 T C -1.219 173.432 174.700 -0.080 0.000 1.036 3 T CA -0.372 61.735 62.100 0.011 0.000 1.044 3 T CB 0.653 69.578 68.868 0.095 0.000 0.993 3 T HN -0.037 nan 8.240 nan 0.000 0.535 4 P HA 0.071 nan 4.420 nan 0.000 0.230 4 P C 0.378 177.413 177.300 -0.441 0.000 1.158 4 P CA 1.023 63.869 63.100 -0.424 0.000 0.769 4 P CB -0.032 31.277 31.700 -0.651 0.000 0.807 5 H N -2.624 116.473 119.070 0.045 0.000 2.855 5 H HA 0.346 4.902 4.556 -0.000 0.000 0.259 5 H C 0.551 175.988 175.328 0.181 0.000 0.972 5 H CA -0.081 56.013 56.048 0.077 0.000 1.213 5 H CB 0.595 30.309 29.762 -0.081 0.000 1.451 5 H HN 0.013 nan 8.280 nan 0.000 0.484 6 I N 2.349 123.064 120.570 0.241 0.000 2.468 6 I HA 0.127 4.297 4.170 -0.000 0.000 0.285 6 I C -0.663 175.568 176.117 0.190 0.000 1.039 6 I CA -0.590 60.842 61.300 0.220 0.000 1.074 6 I CB 1.748 39.878 38.000 0.217 0.000 1.228 6 I HN 0.313 nan 8.210 nan 0.000 0.436 7 N N 5.690 124.461 118.700 0.118 0.000 3.301 7 N HA 0.636 5.375 4.740 -0.000 0.000 0.289 7 N C -0.575 174.983 175.510 0.080 0.000 1.343 7 N CA -0.431 52.675 53.050 0.093 0.000 1.136 7 N CB 0.866 39.378 38.487 0.043 0.000 1.402 7 N HN 0.564 nan 8.380 nan 0.000 0.516 8 A N 0.781 123.707 122.820 0.175 0.000 2.532 8 A HA 0.553 4.873 4.320 -0.000 0.000 0.290 8 A C -0.927 176.885 177.584 0.380 0.000 1.143 8 A CA -0.809 51.315 52.037 0.145 0.000 0.728 8 A CB 1.645 20.609 19.000 -0.061 0.000 1.317 8 A HN 0.348 nan 8.150 nan 0.000 0.414 9 E N 0.228 120.607 120.200 0.299 0.000 2.212 9 E HA 0.400 4.750 4.350 -0.000 0.000 0.270 9 E C -0.589 176.250 176.600 0.398 0.000 0.956 9 E CA -0.996 55.576 56.400 0.286 0.000 0.825 9 E CB 1.807 31.583 29.700 0.126 0.000 1.167 9 E HN 0.689 nan 8.360 nan 0.000 0.400 10 M N 0.902 120.646 119.600 0.240 0.000 2.248 10 M HA 0.106 4.586 4.480 -0.000 0.000 0.343 10 M C 0.940 177.363 176.300 0.205 0.000 1.243 10 M CA 1.661 57.092 55.300 0.219 0.000 1.025 10 M CB -0.259 32.358 32.600 0.029 0.000 1.759 10 M HN 0.735 nan 8.290 nan 0.000 0.452 11 G N 2.998 111.941 108.800 0.239 0.000 2.234 11 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.235 11 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.235 11 G C 0.695 175.658 174.900 0.106 0.000 0.997 11 G CA 0.339 45.529 45.100 0.150 0.000 0.623 11 G HN 0.700 nan 8.290 nan 0.000 0.514 12 D N 0.026 120.479 120.400 0.088 0.000 2.219 12 D HA 0.138 4.778 4.640 -0.000 0.000 0.205 12 D C 0.886 177.008 176.300 -0.297 0.000 0.970 12 D CA 0.618 54.529 54.000 -0.147 0.000 0.851 12 D CB -0.065 40.557 40.800 -0.297 0.000 0.943 12 D HN 0.435 nan 8.370 nan 0.000 0.488 13 F N 0.368 120.333 119.950 0.025 0.000 2.399 13 F HA 0.494 5.021 4.527 -0.000 0.000 0.334 13 F C 0.981 176.811 175.800 0.049 0.000 1.097 13 F CA -1.239 56.763 58.000 0.004 0.000 1.076 13 F CB 0.978 39.957 39.000 -0.035 0.000 1.162 13 F HN -0.234 nan 8.300 nan 0.000 0.495 14 A N 1.710 124.667 122.820 0.229 0.000 2.409 14 A HA 0.076 4.396 4.320 -0.000 0.000 0.246 14 A C 1.276 178.961 177.584 0.169 0.000 1.099 14 A CA 0.011 52.146 52.037 0.163 0.000 0.789 14 A CB 0.020 19.097 19.000 0.128 0.000 1.053 14 A HN 0.852 nan 8.150 nan 0.000 0.503 15 D N -0.642 119.831 120.400 0.122 0.000 2.350 15 D HA -0.041 4.599 4.640 -0.000 0.000 0.216 15 D C 0.119 176.470 176.300 0.085 0.000 0.968 15 D CA 0.770 54.831 54.000 0.102 0.000 0.894 15 D CB -0.390 40.459 40.800 0.081 0.000 0.909 15 D HN 0.094 nan 8.370 nan 0.000 0.520 16 V N 1.087 121.052 119.914 0.085 0.000 2.487 16 V HA 0.341 4.461 4.120 -0.000 0.000 0.298 16 V C -0.214 175.927 176.094 0.078 0.000 1.028 16 V CA -0.977 61.363 62.300 0.067 0.000 0.860 16 V CB 2.303 34.156 31.823 0.050 0.000 0.991 16 V HN -0.093 nan 8.190 nan 0.000 0.427 17 V N 5.782 125.733 119.914 0.062 0.000 2.444 17 V HA 0.451 4.571 4.120 -0.000 0.000 0.294 17 V C -0.404 175.717 176.094 0.045 0.000 1.022 17 V CA -0.663 61.677 62.300 0.068 0.000 0.850 17 V CB 1.628 33.473 31.823 0.037 0.000 0.992 17 V HN 0.606 nan 8.190 nan 0.000 0.426 18 L N 5.998 127.244 121.223 0.038 0.000 2.331 18 L HA 0.510 4.850 4.340 -0.000 0.000 0.278 18 L C 0.098 176.988 176.870 0.034 0.000 1.106 18 L CA 0.707 55.559 54.840 0.019 0.000 0.824 18 L CB 0.780 42.827 42.059 -0.020 0.000 1.142 18 L HN 0.568 nan 8.230 nan 0.000 0.443 19 M N 6.401 126.027 119.600 0.045 0.000 2.106 19 M HA 0.394 4.874 4.480 -0.000 0.000 0.288 19 M C -2.541 173.738 176.300 -0.035 0.000 0.941 19 M CA -1.530 53.790 55.300 0.034 0.000 0.934 19 M CB 2.260 34.953 32.600 0.154 0.000 1.551 19 M HN 0.275 nan 8.290 nan 0.000 0.437 20 P HA 0.255 nan 4.420 nan 0.000 0.280 20 P C 0.421 177.321 177.300 -0.665 0.000 1.272 20 P CA -0.214 62.745 63.100 -0.234 0.000 0.819 20 P CB 1.167 32.809 31.700 -0.097 0.000 1.122 21 G N -0.238 108.222 108.800 -0.567 0.000 2.448 21 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.218 21 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.218 21 G C 0.289 175.034 174.900 -0.258 0.000 1.135 21 G CA 0.503 45.275 45.100 -0.546 0.000 0.784 21 G HN 0.536 nan 8.290 nan 0.000 0.543 22 D N 0.053 120.353 120.400 -0.166 0.000 2.329 22 D HA 0.270 4.910 4.640 -0.000 0.000 0.232 22 D C -1.164 175.098 176.300 -0.064 0.000 1.088 22 D CA -2.645 51.304 54.000 -0.084 0.000 0.835 22 D CB 2.141 42.906 40.800 -0.057 0.000 1.078 22 D HN -0.022 nan 8.370 nan 0.000 0.495 23 P HA -0.118 nan 4.420 nan 0.000 0.219 23 P C 1.576 178.919 177.300 0.070 0.000 1.146 23 P CA 0.764 63.867 63.100 0.005 0.000 0.808 23 P CB 0.443 32.141 31.700 -0.004 0.000 0.779 24 L N -0.879 120.366 121.223 0.037 0.000 2.217 24 L HA 0.012 4.352 4.340 -0.000 0.000 0.211 24 L C 3.037 179.940 176.870 0.055 0.000 1.107 24 L CA 0.873 55.742 54.840 0.049 0.000 0.783 24 L CB -0.709 41.358 42.059 0.012 0.000 0.919 24 L HN -0.084 nan 8.230 nan 0.000 0.442 25 R N 0.681 121.197 120.500 0.027 0.000 2.092 25 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 25 R C 2.386 178.749 176.300 0.105 0.000 1.119 25 R CA 1.261 57.395 56.100 0.057 0.000 0.970 25 R CB -0.144 30.158 30.300 0.003 0.000 0.864 25 R HN 0.316 nan 8.270 nan 0.000 0.440 26 A N 1.403 124.270 122.820 0.079 0.000 1.883 26 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 26 A C 2.079 179.679 177.584 0.026 0.000 1.186 26 A CA 1.753 53.857 52.037 0.111 0.000 0.624 26 A CB -0.507 18.602 19.000 0.181 0.000 0.822 26 A HN 0.370 nan 8.150 nan 0.000 0.444 27 K N -1.502 118.912 120.400 0.023 0.000 2.032 27 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 27 K C 1.844 178.283 176.600 -0.269 0.000 1.048 27 K CA 1.775 57.840 56.287 -0.370 0.000 0.927 27 K CB -0.353 32.122 32.500 -0.041 0.000 0.712 27 K HN 0.439 nan 8.250 nan 0.000 0.441 28 F N 1.329 121.184 119.950 -0.159 0.000 2.171 28 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 28 F C 1.734 177.505 175.800 -0.049 0.000 1.090 28 F CA 1.319 59.256 58.000 -0.106 0.000 1.293 28 F CB -0.021 38.944 39.000 -0.059 0.000 1.013 28 F HN -0.014 nan 8.300 nan 0.000 0.486 29 I N 0.226 120.820 120.570 0.040 0.000 2.179 29 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 29 I C 2.727 178.833 176.117 -0.018 0.000 1.088 29 I CA 1.236 62.590 61.300 0.090 0.000 1.357 29 I CB -0.881 37.175 38.000 0.094 0.000 1.051 29 I HN 0.239 nan 8.210 nan 0.000 0.409 30 A N 0.335 123.048 122.820 -0.179 0.000 1.877 30 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 30 A C 2.220 179.655 177.584 -0.248 0.000 1.186 30 A CA 1.776 53.681 52.037 -0.220 0.000 0.620 30 A CB -0.605 18.098 19.000 -0.496 0.000 0.822 30 A HN 0.450 nan 8.150 nan 0.000 0.443 31 E N -1.060 118.918 120.200 -0.369 0.000 2.152 31 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 31 E C 1.957 178.341 176.600 -0.359 0.000 0.983 31 E CA 1.469 57.672 56.400 -0.329 0.000 0.818 31 E CB -0.179 29.328 29.700 -0.322 0.000 0.758 31 E HN 0.608 nan 8.360 nan 0.000 0.467 32 T N -0.137 114.097 114.554 -0.534 0.000 2.937 32 T HA -0.010 4.340 4.350 -0.000 0.000 0.260 32 T C 1.135 175.432 174.700 -0.670 0.000 1.051 32 T CA 0.834 62.495 62.100 -0.731 0.000 1.141 32 T CB -0.024 68.098 68.868 -1.243 0.000 0.879 32 T HN 0.088 nan 8.240 nan 0.000 0.459 33 F N 0.092 119.933 119.950 -0.183 0.000 2.727 33 F HA 0.462 4.989 4.527 -0.000 0.000 0.302 33 F C 0.514 176.350 175.800 0.060 0.000 1.107 33 F CA -0.296 57.686 58.000 -0.031 0.000 1.277 33 F CB 0.445 39.422 39.000 -0.039 0.000 1.079 33 F HN -0.056 nan 8.300 nan 0.000 0.594 34 L N 0.181 121.479 121.223 0.126 0.000 2.330 34 L HA 0.538 4.878 4.340 -0.000 0.000 0.271 34 L C -0.622 176.268 176.870 0.033 0.000 1.013 34 L CA -1.144 53.767 54.840 0.118 0.000 0.816 34 L CB 1.467 43.580 42.059 0.091 0.000 1.287 34 L HN -0.162 nan 8.230 nan 0.000 0.435 35 Q N 0.060 119.882 119.800 0.037 0.000 2.215 35 Q HA 0.273 4.613 4.340 -0.000 0.000 0.256 35 Q C -0.789 175.217 176.000 0.009 0.000 0.972 35 Q CA -0.395 55.410 55.803 0.004 0.000 0.889 35 Q CB 0.936 29.671 28.738 -0.005 0.000 1.281 35 Q HN 0.423 nan 8.270 nan 0.000 0.456 36 D N -0.308 120.091 120.400 -0.002 0.000 2.689 36 D HA -0.150 4.490 4.640 -0.000 0.000 0.237 36 D C -0.995 175.314 176.300 0.015 0.000 1.148 36 D CA 0.386 54.389 54.000 0.004 0.000 0.656 36 D CB -1.196 39.607 40.800 0.005 0.000 1.050 36 D HN 0.156 nan 8.370 nan 0.000 0.426 37 V N 0.769 120.692 119.914 0.016 0.000 2.614 37 V HA 0.242 4.361 4.120 -0.000 0.000 0.291 37 V C 1.135 177.269 176.094 0.068 0.000 1.049 37 V CA 0.109 62.436 62.300 0.044 0.000 1.038 37 V CB 1.332 33.163 31.823 0.013 0.000 0.980 37 V HN 0.221 nan 8.190 nan 0.000 0.481 38 R N 3.080 123.634 120.500 0.089 0.000 2.686 38 R HA 0.637 4.977 4.340 -0.000 0.000 0.286 38 R C -0.620 175.733 176.300 0.089 0.000 0.969 38 R CA -0.848 55.294 56.100 0.069 0.000 0.898 38 R CB 2.048 32.345 30.300 -0.005 0.000 1.183 38 R HN 0.665 nan 8.270 nan 0.000 0.456 39 E N 1.864 122.087 120.200 0.038 0.000 2.316 39 E HA 0.092 4.442 4.350 -0.000 0.000 0.275 39 E C 0.379 176.804 176.600 -0.292 0.000 1.029 39 E CA -0.459 55.789 56.400 -0.254 0.000 0.871 39 E CB 1.255 30.821 29.700 -0.225 0.000 1.022 39 E HN 0.610 nan 8.360 nan 0.000 0.418 40 V N 1.192 120.847 119.914 -0.432 0.000 3.604 40 V HA 0.347 4.467 4.120 -0.000 0.000 0.277 40 V C 0.253 176.137 176.094 -0.351 0.000 1.399 40 V CA -0.263 61.788 62.300 -0.415 0.000 1.034 40 V CB 0.043 31.471 31.823 -0.659 0.000 0.824 40 V HN 0.621 nan 8.190 nan 0.000 0.439 41 N N 1.205 119.708 118.700 -0.328 0.000 2.308 41 N HA 0.348 5.088 4.740 -0.000 0.000 0.283 41 N C -0.749 174.644 175.510 -0.194 0.000 1.105 41 N CA 0.348 53.293 53.050 -0.175 0.000 0.840 41 N CB 2.131 40.586 38.487 -0.052 0.000 1.633 41 N HN 0.514 nan 8.380 nan 0.000 0.476 42 N N 1.066 119.705 118.700 -0.102 0.000 2.081 42 N HA 0.060 4.800 4.740 -0.000 0.000 0.230 42 N C -0.837 174.664 175.510 -0.015 0.000 1.351 42 N CA -0.305 52.698 53.050 -0.077 0.000 0.840 42 N CB 0.665 39.103 38.487 -0.081 0.000 1.189 42 N HN 0.023 nan 8.380 nan 0.000 0.503 43 V N 2.317 122.242 119.914 0.019 0.000 2.617 43 V HA -0.019 4.101 4.120 -0.000 0.000 0.304 43 V C 1.115 177.260 176.094 0.085 0.000 1.040 43 V CA 0.573 62.908 62.300 0.057 0.000 1.149 43 V CB -0.035 31.842 31.823 0.089 0.000 0.914 43 V HN 0.525 nan 8.190 nan 0.000 0.487 44 R N 2.694 123.240 120.500 0.076 0.000 3.953 44 R HA -0.229 4.111 4.340 -0.000 0.000 0.340 44 R C 1.258 177.597 176.300 0.064 0.000 1.195 44 R CA 0.754 56.907 56.100 0.088 0.000 0.929 44 R CB -1.890 28.500 30.300 0.151 0.000 1.402 44 R HN 1.562 nan 8.270 nan 0.000 0.540 45 G N -0.260 108.561 108.800 0.035 0.000 2.155 45 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.257 45 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.257 45 G C 0.118 175.016 174.900 -0.004 0.000 0.983 45 G CA 0.437 45.547 45.100 0.016 0.000 0.676 45 G HN 0.251 nan 8.290 nan 0.000 0.528 46 M N 1.723 121.315 119.600 -0.013 0.000 3.422 46 M HA 0.542 5.022 4.480 -0.000 0.000 0.248 46 M C 0.377 176.594 176.300 -0.138 0.000 1.433 46 M CA -1.322 53.920 55.300 -0.095 0.000 1.592 46 M CB -0.323 32.173 32.600 -0.172 0.000 1.078 46 M HN 0.013 nan 8.290 nan 0.000 0.578 47 L N 2.162 123.324 121.223 -0.102 0.000 2.540 47 L HA 0.367 4.707 4.340 -0.000 0.000 0.276 47 L C 0.927 177.643 176.870 -0.258 0.000 1.212 47 L CA 0.283 55.006 54.840 -0.194 0.000 0.893 47 L CB -0.567 41.495 42.059 0.004 0.000 1.138 47 L HN 0.689 nan 8.230 nan 0.000 0.491 48 G N 2.856 111.350 108.800 -0.509 0.000 2.571 48 G HA2 0.727 4.687 3.960 -0.000 0.000 0.304 48 G HA3 0.727 4.687 3.960 -0.000 0.000 0.304 48 G C -1.552 172.885 174.900 -0.770 0.000 1.314 48 G CA -0.304 44.591 45.100 -0.342 0.000 0.975 48 G HN 0.259 nan 8.290 nan 0.000 0.485 49 F N -0.531 119.391 119.950 -0.048 0.000 2.626 49 F HA 0.704 5.231 4.527 -0.000 0.000 0.311 49 F C 0.141 175.889 175.800 -0.087 0.000 1.088 49 F CA -0.705 57.246 58.000 -0.081 0.000 0.949 49 F CB 3.003 41.981 39.000 -0.037 0.000 1.322 49 F HN 0.394 nan 8.300 nan 0.000 0.461 50 T N 0.633 115.237 114.554 0.084 0.000 2.916 50 T HA 0.766 5.116 4.350 -0.000 0.000 0.298 50 T C -0.290 174.446 174.700 0.060 0.000 1.031 50 T CA -0.805 61.316 62.100 0.036 0.000 0.993 50 T CB 1.911 70.732 68.868 -0.078 0.000 1.045 50 T HN 1.001 nan 8.240 nan 0.000 0.454 51 G N 1.164 110.005 108.800 0.068 0.000 2.753 51 G HA2 0.744 4.704 3.960 -0.000 0.000 0.303 51 G HA3 0.744 4.704 3.960 -0.000 0.000 0.303 51 G C -0.969 173.974 174.900 0.072 0.000 1.242 51 G CA -0.525 44.611 45.100 0.060 0.000 0.810 51 G HN 0.868 nan 8.290 nan 0.000 0.515 52 T N -2.521 112.078 114.554 0.075 0.000 2.856 52 T HA 0.641 4.991 4.350 -0.000 0.000 0.283 52 T C -1.455 173.336 174.700 0.151 0.000 1.008 52 T CA -0.551 61.604 62.100 0.093 0.000 0.997 52 T CB 2.044 70.942 68.868 0.050 0.000 0.992 52 T HN 0.672 nan 8.240 nan 0.000 0.454 53 Y N 2.091 122.410 120.300 0.031 0.000 2.328 53 Y HA 0.391 4.941 4.550 -0.000 0.000 0.333 53 Y C 0.549 176.467 175.900 0.030 0.000 0.958 53 Y CA -0.743 57.380 58.100 0.038 0.000 1.167 53 Y CB 0.892 39.377 38.460 0.041 0.000 1.151 53 Y HN 0.929 nan 8.280 nan 0.000 0.470 54 K N 4.780 124.908 120.400 -0.454 0.000 3.071 54 K HA -0.273 4.047 4.320 -0.000 0.000 0.262 54 K C 0.910 177.434 176.600 -0.125 0.000 0.977 54 K CA 0.995 57.075 56.287 -0.344 0.000 0.721 54 K CB -1.707 30.500 32.500 -0.488 0.000 1.293 54 K HN 1.280 nan 8.250 nan 0.000 0.475 55 G N -0.127 108.636 108.800 -0.062 0.000 2.199 55 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.254 55 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.254 55 G C 0.017 174.930 174.900 0.022 0.000 0.982 55 G CA 0.393 45.484 45.100 -0.015 0.000 0.632 55 G HN 0.320 nan 8.290 nan 0.000 0.529 56 R N 1.009 121.540 120.500 0.052 0.000 2.265 56 R HA 0.427 4.767 4.340 -0.000 0.000 0.319 56 R C 0.275 176.634 176.300 0.099 0.000 1.006 56 R CA -0.602 55.547 56.100 0.081 0.000 0.880 56 R CB 0.747 31.114 30.300 0.112 0.000 1.077 56 R HN 0.308 nan 8.270 nan 0.000 0.454 57 K N 4.732 125.180 120.400 0.079 0.000 2.412 57 K HA 0.122 4.442 4.320 -0.000 0.000 0.281 57 K C -0.493 176.163 176.600 0.093 0.000 1.027 57 K CA 0.127 56.462 56.287 0.079 0.000 0.989 57 K CB 0.447 32.987 32.500 0.066 0.000 0.935 57 K HN 0.376 nan 8.250 nan 0.000 0.475 58 I N 2.177 122.805 120.570 0.097 0.000 2.802 58 I HA 0.191 4.361 4.170 -0.000 0.000 0.298 58 I C -0.516 175.663 176.117 0.103 0.000 1.176 58 I CA -0.631 60.726 61.300 0.095 0.000 1.025 58 I CB 2.155 40.206 38.000 0.085 0.000 1.243 58 I HN 0.598 nan 8.210 nan 0.000 0.424 59 S N 3.044 118.820 115.700 0.125 0.000 2.607 59 S HA 0.760 5.230 4.470 -0.000 0.000 0.303 59 S C -0.843 173.848 174.600 0.152 0.000 1.086 59 S CA -0.656 57.645 58.200 0.167 0.000 0.995 59 S CB 2.912 66.292 63.200 0.300 0.000 1.084 59 S HN 0.429 nan 8.310 nan 0.000 0.507 60 V N 3.467 123.494 119.914 0.188 0.000 2.612 60 V HA 0.757 4.877 4.120 -0.000 0.000 0.301 60 V C -1.353 174.869 176.094 0.213 0.000 1.059 60 V CA -0.434 61.962 62.300 0.161 0.000 0.886 60 V CB 1.523 33.418 31.823 0.120 0.000 1.007 60 V HN 0.951 nan 8.190 nan 0.000 0.426 61 M N 5.589 125.259 119.600 0.117 0.000 2.421 61 M HA 0.731 5.211 4.480 -0.000 0.000 0.287 61 M C 0.114 176.373 176.300 -0.069 0.000 1.183 61 M CA -0.191 55.138 55.300 0.049 0.000 0.916 61 M CB 2.086 34.708 32.600 0.038 0.000 1.701 61 M HN 0.845 nan 8.290 nan 0.000 0.470 62 G N 2.176 110.900 108.800 -0.128 0.000 2.554 62 G HA2 0.133 4.093 3.960 -0.000 0.000 0.238 62 G HA3 0.133 4.093 3.960 -0.000 0.000 0.238 62 G C 0.220 174.912 174.900 -0.345 0.000 1.259 62 G CA -0.088 44.869 45.100 -0.239 0.000 0.843 62 G HN 1.020 nan 8.290 nan 0.000 0.582 63 H N 0.689 119.649 119.070 -0.183 0.000 2.893 63 H HA 0.385 4.941 4.556 -0.000 0.000 0.270 63 H C 1.089 176.433 175.328 0.027 0.000 1.095 63 H CA -0.132 55.828 56.048 -0.147 0.000 1.186 63 H CB 0.246 30.008 29.762 0.000 0.000 1.562 63 H HN 1.206 nan 8.280 nan 0.000 0.536 64 G N 1.958 110.815 108.800 0.096 0.000 2.828 64 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.463 64 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.463 64 G C -0.426 174.622 174.900 0.248 0.000 1.394 64 G CA -0.177 45.023 45.100 0.168 0.000 0.862 64 G HN 0.286 nan 8.290 nan 0.000 0.540 65 M N 1.273 120.962 119.600 0.148 0.000 2.144 65 M HA 0.542 5.022 4.480 -0.000 0.000 0.356 65 M C 0.803 177.164 176.300 0.103 0.000 1.217 65 M CA 0.846 56.222 55.300 0.127 0.000 1.087 65 M CB 0.931 33.568 32.600 0.063 0.000 1.609 65 M HN 2.468 nan 8.290 nan 0.000 0.467 66 G N 2.134 110.984 108.800 0.083 0.000 2.629 66 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.686 66 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.686 66 G C 0.113 175.004 174.900 -0.014 0.000 1.232 66 G CA -0.915 44.207 45.100 0.037 0.000 0.803 66 G HN 0.773 nan 8.290 nan 0.000 0.638 67 I N 1.085 121.633 120.570 -0.037 0.000 2.163 67 I HA -0.118 4.052 4.170 -0.000 0.000 0.243 67 I C 0.151 176.233 176.117 -0.058 0.000 1.085 67 I CA 2.008 63.266 61.300 -0.070 0.000 1.347 67 I CB -0.726 37.234 38.000 -0.068 0.000 1.044 67 I HN 0.432 nan 8.210 nan 0.000 0.408 68 P HA -0.147 nan 4.420 nan 0.000 0.217 68 P C 1.867 179.125 177.300 -0.071 0.000 1.150 68 P CA 1.401 64.472 63.100 -0.049 0.000 0.832 68 P CB 0.045 31.727 31.700 -0.030 0.000 0.787 69 S N -0.508 115.175 115.700 -0.027 0.000 2.338 69 S HA -0.175 4.295 4.470 -0.000 0.000 0.218 69 S C 2.144 176.766 174.600 0.036 0.000 1.032 69 S CA 1.743 59.948 58.200 0.007 0.000 0.999 69 S CB -1.300 61.971 63.200 0.119 0.000 0.905 69 S HN 0.363 nan 8.310 nan 0.000 0.439 70 C N 1.104 120.426 119.300 0.037 0.000 2.432 70 C HA 0.144 4.604 4.460 -0.000 0.000 0.280 70 C C 2.718 177.687 174.990 -0.036 0.000 1.353 70 C CA 0.724 59.748 59.018 0.009 0.000 1.766 70 C CB -1.786 25.715 27.740 -0.399 0.000 1.924 70 C HN 0.483 nan 8.230 nan 0.000 0.509 71 S N 1.492 117.141 115.700 -0.084 0.000 2.383 71 S HA -0.011 4.459 4.470 -0.000 0.000 0.227 71 S C 1.698 176.219 174.600 -0.133 0.000 1.026 71 S CA 1.679 59.828 58.200 -0.084 0.000 0.981 71 S CB -0.393 62.767 63.200 -0.067 0.000 0.818 71 S HN 0.716 nan 8.310 nan 0.000 0.472 72 I N 0.115 120.540 120.570 -0.243 0.000 2.163 72 I HA -0.205 3.965 4.170 -0.000 0.000 0.240 72 I C 1.984 177.882 176.117 -0.365 0.000 1.081 72 I CA 1.424 62.473 61.300 -0.419 0.000 1.353 72 I CB -0.355 37.179 38.000 -0.776 0.000 1.054 72 I HN 0.270 nan 8.210 nan 0.000 0.407 73 Y N 0.596 120.809 120.300 -0.145 0.000 2.242 73 Y HA -0.158 4.392 4.550 0.000 0.000 0.291 73 Y C 2.601 178.431 175.900 -0.116 0.000 1.137 73 Y CA 1.117 59.153 58.100 -0.108 0.000 1.181 73 Y CB -0.941 37.483 38.460 -0.060 0.000 0.989 73 Y HN 0.111 nan 8.280 nan 0.000 0.527 74 A N 0.284 123.131 122.820 0.046 0.000 1.902 74 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 74 A C 2.351 179.891 177.584 -0.074 0.000 1.181 74 A CA 1.711 53.744 52.037 -0.007 0.000 0.623 74 A CB -0.531 18.469 19.000 -0.000 0.000 0.818 74 A HN 0.225 nan 8.150 nan 0.000 0.443 75 K N 0.321 120.632 120.400 -0.147 0.000 2.009 75 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 75 K C 1.791 178.211 176.600 -0.300 0.000 1.049 75 K CA 2.104 58.176 56.287 -0.359 0.000 0.929 75 K CB -0.410 31.826 32.500 -0.441 0.000 0.714 75 K HN 0.661 nan 8.250 nan 0.000 0.440 76 E N 0.572 120.679 120.200 -0.155 0.000 2.110 76 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 76 E C 2.250 178.899 176.600 0.082 0.000 0.988 76 E CA 0.954 57.336 56.400 -0.030 0.000 0.804 76 E CB -0.103 29.651 29.700 0.090 0.000 0.745 76 E HN 0.253 nan 8.360 nan 0.000 0.458 77 L N 0.648 121.880 121.223 0.014 0.000 2.042 77 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 77 L C 2.408 179.297 176.870 0.031 0.000 1.076 77 L CA 1.052 55.878 54.840 -0.023 0.000 0.749 77 L CB -0.348 41.583 42.059 -0.212 0.000 0.893 77 L HN 0.169 nan 8.230 nan 0.000 0.432 78 I N -0.583 119.970 120.570 -0.028 0.000 2.193 78 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 78 I C 2.681 178.780 176.117 -0.030 0.000 1.084 78 I CA 1.923 63.213 61.300 -0.016 0.000 1.365 78 I CB -0.444 37.547 38.000 -0.015 0.000 1.064 78 I HN 0.388 nan 8.210 nan 0.000 0.410 79 T N -3.230 111.257 114.554 -0.112 0.000 3.035 79 T HA 0.001 4.351 4.350 -0.000 0.000 0.259 79 T C 1.278 175.907 174.700 -0.118 0.000 1.078 79 T CA 0.809 62.844 62.100 -0.108 0.000 1.132 79 T CB -0.067 68.689 68.868 -0.188 0.000 0.900 79 T HN 0.139 nan 8.240 nan 0.000 0.480 80 D N -0.224 120.082 120.400 -0.157 0.000 2.423 80 D HA 0.252 4.892 4.640 -0.000 0.000 0.212 80 D C 0.416 176.316 176.300 -0.667 0.000 1.060 80 D CA 0.249 54.014 54.000 -0.392 0.000 0.872 80 D CB 0.160 40.680 40.800 -0.467 0.000 1.012 80 D HN 0.487 nan 8.370 nan 0.000 0.503 81 F N -0.426 119.518 119.950 -0.010 0.000 2.724 81 F HA 0.328 4.855 4.527 -0.000 0.000 0.310 81 F C 1.536 177.363 175.800 0.046 0.000 1.107 81 F CA -0.228 57.799 58.000 0.046 0.000 1.218 81 F CB 1.069 40.099 39.000 0.050 0.000 1.042 81 F HN -0.039 nan 8.300 nan 0.000 0.540 82 G N 1.034 109.900 108.800 0.110 0.000 2.153 82 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 82 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 82 G C 0.176 175.135 174.900 0.097 0.000 0.994 82 G CA 0.187 45.340 45.100 0.089 0.000 0.698 82 G HN 0.158 nan 8.290 nan 0.000 0.521 83 V N -0.034 119.938 119.914 0.097 0.000 2.585 83 V HA 0.196 4.316 4.120 -0.000 0.000 0.296 83 V C 1.521 177.651 176.094 0.060 0.000 1.035 83 V CA 1.371 63.714 62.300 0.072 0.000 1.084 83 V CB 1.383 33.221 31.823 0.025 0.000 0.953 83 V HN 0.469 nan 8.190 nan 0.000 0.483 84 K N 2.794 123.231 120.400 0.061 0.000 2.313 84 K HA 0.249 4.569 4.320 -0.000 0.000 0.197 84 K C 0.161 176.792 176.600 0.053 0.000 1.061 84 K CA 0.457 56.778 56.287 0.057 0.000 0.980 84 K CB 0.389 32.922 32.500 0.055 0.000 0.888 84 K HN 0.517 nan 8.250 nan 0.000 0.502 85 K N 1.025 121.455 120.400 0.050 0.000 2.427 85 K HA 0.458 4.778 4.320 -0.000 0.000 0.252 85 K C -1.114 175.514 176.600 0.047 0.000 0.931 85 K CA -0.414 55.900 56.287 0.046 0.000 0.793 85 K CB 2.613 35.135 32.500 0.037 0.000 1.211 85 K HN -0.106 nan 8.250 nan 0.000 0.426 86 I N 3.940 124.543 120.570 0.055 0.000 2.436 86 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 86 I C -0.576 175.583 176.117 0.069 0.000 1.010 86 I CA -0.819 60.516 61.300 0.058 0.000 1.098 86 I CB 1.554 39.592 38.000 0.063 0.000 1.266 86 I HN 0.417 nan 8.210 nan 0.000 0.434 87 I N 6.232 126.835 120.570 0.055 0.000 2.390 87 I HA 0.348 4.518 4.170 -0.000 0.000 0.283 87 I C 0.228 176.382 176.117 0.062 0.000 1.016 87 I CA -0.580 60.752 61.300 0.052 0.000 1.151 87 I CB 1.189 39.197 38.000 0.013 0.000 1.293 87 I HN 0.555 nan 8.210 nan 0.000 0.458 88 R N 6.441 126.994 120.500 0.088 0.000 2.401 88 R HA 0.352 4.692 4.340 -0.000 0.000 0.299 88 R C -0.679 175.667 176.300 0.076 0.000 1.064 88 R CA -0.256 55.913 56.100 0.114 0.000 1.000 88 R CB 0.814 31.178 30.300 0.106 0.000 0.973 88 R HN 0.527 nan 8.270 nan 0.000 0.438 89 V N 2.556 122.509 119.914 0.064 0.000 2.276 89 V HA 0.628 4.748 4.120 -0.000 0.000 0.268 89 V C 0.268 176.398 176.094 0.059 0.000 1.032 89 V CA -0.486 61.836 62.300 0.038 0.000 0.810 89 V CB 0.849 32.673 31.823 0.003 0.000 1.060 89 V HN 0.834 nan 8.190 nan 0.000 0.446 90 G N 2.871 111.714 108.800 0.071 0.000 2.820 90 G HA2 0.774 4.734 3.960 -0.000 0.000 0.291 90 G HA3 0.774 4.734 3.960 -0.000 0.000 0.291 90 G C -0.252 174.702 174.900 0.089 0.000 1.323 90 G CA -0.153 45.001 45.100 0.090 0.000 1.055 90 G HN 1.011 nan 8.290 nan 0.000 0.520 91 S N -2.431 113.333 115.700 0.106 0.000 2.747 91 S HA 0.777 5.247 4.470 -0.000 0.000 0.300 91 S C -0.050 174.567 174.600 0.029 0.000 1.121 91 S CA -0.165 58.079 58.200 0.073 0.000 0.995 91 S CB 1.062 64.385 63.200 0.205 0.000 1.113 91 S HN 1.854 nan 8.310 nan 0.000 0.547 92 C N -1.445 117.841 119.300 -0.023 0.000 3.312 92 C HA 0.920 5.380 4.460 -0.000 0.000 0.332 92 C C 0.100 175.048 174.990 -0.069 0.000 1.340 92 C CA -0.424 58.581 59.018 -0.022 0.000 1.265 92 C CB 0.693 28.413 27.740 -0.033 0.000 1.563 92 C HN 1.274 nan 8.230 nan 0.000 0.471 93 G N 0.479 109.221 108.800 -0.097 0.000 2.356 93 G HA2 0.772 4.732 3.960 -0.000 0.000 0.322 93 G HA3 0.772 4.732 3.960 -0.000 0.000 0.322 93 G C -0.202 174.533 174.900 -0.275 0.000 1.125 93 G CA 0.125 45.106 45.100 -0.199 0.000 0.885 93 G HN 1.713 nan 8.290 nan 0.000 0.467 94 A N 1.249 123.829 122.820 -0.400 0.000 2.310 94 A HA 0.578 4.898 4.320 -0.000 0.000 0.299 94 A C 1.149 178.337 177.584 -0.659 0.000 1.147 94 A CA -0.068 51.672 52.037 -0.496 0.000 0.818 94 A CB 1.407 20.079 19.000 -0.547 0.000 1.096 94 A HN 1.587 nan 8.150 nan 0.000 0.495 95 V N 0.053 119.734 119.914 -0.388 0.000 3.635 95 V HA 0.274 4.394 4.120 -0.000 0.000 0.266 95 V C 0.703 176.743 176.094 -0.091 0.000 1.316 95 V CA 0.065 62.204 62.300 -0.267 0.000 1.060 95 V CB -0.764 30.969 31.823 -0.149 0.000 0.820 95 V HN 0.708 nan 8.190 nan 0.000 0.447 96 R N 1.853 122.318 120.500 -0.058 0.000 2.490 96 R HA 0.369 4.709 4.340 -0.000 0.000 0.278 96 R C 1.773 178.165 176.300 0.153 0.000 1.069 96 R CA 0.591 56.715 56.100 0.038 0.000 1.080 96 R CB 1.113 31.424 30.300 0.019 0.000 1.030 96 R HN 0.524 nan 8.270 nan 0.000 0.491 97 T N -2.410 112.202 114.554 0.097 0.000 2.962 97 T HA -0.129 4.221 4.350 -0.000 0.000 0.270 97 T C 1.007 175.734 174.700 0.045 0.000 1.088 97 T CA 1.244 63.381 62.100 0.062 0.000 1.127 97 T CB -0.100 68.774 68.868 0.011 0.000 0.883 97 T HN 0.705 nan 8.240 nan 0.000 0.493 98 D N 0.805 121.233 120.400 0.047 0.000 2.342 98 D HA 0.138 4.778 4.640 -0.000 0.000 0.221 98 D C -0.001 176.321 176.300 0.036 0.000 1.101 98 D CA -0.375 53.641 54.000 0.027 0.000 0.837 98 D CB -0.218 40.590 40.800 0.012 0.000 0.938 98 D HN 0.343 nan 8.370 nan 0.000 0.508 99 V N 1.079 121.037 119.914 0.074 0.000 2.417 99 V HA 0.334 4.454 4.120 -0.000 0.000 0.291 99 V C 0.089 176.256 176.094 0.122 0.000 1.024 99 V CA -0.810 61.525 62.300 0.058 0.000 0.861 99 V CB 1.898 33.727 31.823 0.010 0.000 0.985 99 V HN -0.020 nan 8.190 nan 0.000 0.436 100 K N 3.799 124.237 120.400 0.064 0.000 2.221 100 K HA 0.584 4.904 4.320 -0.000 0.000 0.243 100 K C -0.467 176.156 176.600 0.038 0.000 0.968 100 K CA -0.948 55.380 56.287 0.070 0.000 0.846 100 K CB 2.310 34.820 32.500 0.017 0.000 1.141 100 K HN 0.438 nan 8.250 nan 0.000 0.434 101 L N 2.570 123.820 121.223 0.045 0.000 2.593 101 L HA -0.145 4.195 4.340 -0.000 0.000 0.287 101 L C 0.995 177.838 176.870 -0.045 0.000 1.243 101 L CA 1.001 55.838 54.840 -0.005 0.000 0.890 101 L CB -0.136 41.935 42.059 0.021 0.000 1.134 101 L HN 0.714 nan 8.230 nan 0.000 0.502 102 R N -0.104 120.319 120.500 -0.129 0.000 3.840 102 R HA -0.156 4.184 4.340 -0.000 0.000 0.464 102 R C -0.331 175.892 176.300 -0.128 0.000 0.986 102 R CA 0.778 56.782 56.100 -0.160 0.000 1.305 102 R CB -1.353 28.925 30.300 -0.036 0.000 1.950 102 R HN 0.656 nan 8.270 nan 0.000 0.526 103 D N 0.741 121.080 120.400 -0.102 0.000 2.399 103 D HA 0.209 4.849 4.640 -0.000 0.000 0.241 103 D C 0.107 176.347 176.300 -0.101 0.000 1.133 103 D CA 0.186 54.142 54.000 -0.073 0.000 0.890 103 D CB 0.927 41.698 40.800 -0.048 0.000 1.201 103 D HN -0.126 nan 8.370 nan 0.000 0.432 104 V N 2.522 122.394 119.914 -0.069 0.000 2.407 104 V HA 0.349 4.469 4.120 -0.000 0.000 0.278 104 V C 0.257 176.324 176.094 -0.045 0.000 1.037 104 V CA -0.674 61.587 62.300 -0.065 0.000 0.900 104 V CB 1.412 33.207 31.823 -0.046 0.000 0.983 104 V HN 0.378 nan 8.190 nan 0.000 0.459 105 V N 3.759 123.647 119.914 -0.043 0.000 2.680 105 V HA 0.706 4.826 4.120 -0.000 0.000 0.309 105 V C -0.620 175.470 176.094 -0.006 0.000 1.052 105 V CA -0.745 61.541 62.300 -0.022 0.000 0.908 105 V CB 1.968 33.778 31.823 -0.021 0.000 1.001 105 V HN 0.651 nan 8.190 nan 0.000 0.431 106 I N 3.590 124.163 120.570 0.005 0.000 2.389 106 I HA 0.580 4.750 4.170 -0.000 0.000 0.288 106 I C 0.866 177.009 176.117 0.043 0.000 0.999 106 I CA -0.483 60.828 61.300 0.018 0.000 1.129 106 I CB 1.925 39.924 38.000 -0.001 0.000 1.288 106 I HN 0.916 nan 8.210 nan 0.000 0.444 107 G N 6.025 114.876 108.800 0.086 0.000 2.807 107 G HA2 0.198 4.158 3.960 -0.000 0.000 0.316 107 G HA3 0.198 4.158 3.960 -0.000 0.000 0.316 107 G C 0.764 175.760 174.900 0.160 0.000 0.900 107 G CA -0.424 44.758 45.100 0.138 0.000 1.499 107 G HN 0.782 nan 8.290 nan 0.000 0.484 108 M N 2.384 122.027 119.600 0.073 0.000 2.159 108 M HA 0.061 4.541 4.480 -0.000 0.000 0.263 108 M C 1.071 177.378 176.300 0.010 0.000 1.063 108 M CA 1.646 56.955 55.300 0.014 0.000 1.110 108 M CB 0.160 32.771 32.600 0.019 0.000 1.374 108 M HN 0.399 nan 8.290 nan 0.000 0.411 109 G N -0.553 108.303 108.800 0.093 0.000 2.605 109 G HA2 0.704 4.664 3.960 -0.000 0.000 0.296 109 G HA3 0.704 4.664 3.960 -0.000 0.000 0.296 109 G C -2.013 173.009 174.900 0.202 0.000 1.304 109 G CA -0.349 44.823 45.100 0.120 0.000 0.941 109 G HN 0.389 nan 8.290 nan 0.000 0.475 110 A N -0.188 122.738 122.820 0.177 0.000 2.414 110 A HA 0.590 4.910 4.320 -0.000 0.000 0.286 110 A C -0.018 177.532 177.584 -0.056 0.000 1.073 110 A CA -0.527 51.535 52.037 0.041 0.000 0.727 110 A CB 0.329 19.282 19.000 -0.078 0.000 1.215 110 A HN 0.949 nan 8.150 nan 0.000 0.430 111 C N 0.670 119.911 119.300 -0.097 0.000 2.639 111 C HA 0.877 5.337 4.460 -0.000 0.000 0.360 111 C C 1.115 175.765 174.990 -0.567 0.000 1.351 111 C CA 0.104 58.994 59.018 -0.214 0.000 2.408 111 C CB 1.003 28.718 27.740 -0.042 0.000 2.517 111 C HN 0.970 nan 8.230 nan 0.000 0.696 112 T N -0.653 113.499 114.554 -0.670 0.000 2.830 112 T HA 0.341 4.691 4.350 -0.000 0.000 0.322 112 T C -0.857 173.528 174.700 -0.524 0.000 1.501 112 T CA -0.370 61.232 62.100 -0.830 0.000 1.036 112 T CB 1.137 69.773 68.868 -0.386 0.000 1.379 112 T HN 0.781 nan 8.240 nan 0.000 0.493 113 D N 0.923 121.115 120.400 -0.346 0.000 2.402 113 D HA 0.269 4.909 4.640 -0.000 0.000 0.216 113 D C 0.736 177.022 176.300 -0.022 0.000 1.128 113 D CA -0.229 53.762 54.000 -0.015 0.000 0.833 113 D CB 0.308 41.231 40.800 0.206 0.000 0.971 113 D HN 0.307 nan 8.370 nan 0.000 0.503 114 S N 0.010 115.665 115.700 -0.075 0.000 2.603 114 S HA 0.193 4.663 4.470 -0.000 0.000 0.268 114 S C 0.860 175.442 174.600 -0.029 0.000 1.317 114 S CA -0.525 57.649 58.200 -0.043 0.000 1.012 114 S CB 1.301 64.465 63.200 -0.060 0.000 0.926 114 S HN 0.107 nan 8.310 nan 0.000 0.539 115 K N 1.767 122.158 120.400 -0.015 0.000 2.404 115 K HA 0.104 4.424 4.320 -0.000 0.000 0.194 115 K C 1.604 178.199 176.600 -0.009 0.000 1.023 115 K CA 0.486 56.768 56.287 -0.008 0.000 1.094 115 K CB -0.130 32.368 32.500 -0.004 0.000 0.841 115 K HN 0.629 nan 8.250 nan 0.000 0.523 116 V N -1.915 117.988 119.914 -0.018 0.000 2.407 116 V HA -0.246 3.873 4.120 -0.000 0.000 0.248 116 V C 1.286 177.368 176.094 -0.020 0.000 1.055 116 V CA 1.784 64.072 62.300 -0.020 0.000 1.049 116 V CB -0.643 31.162 31.823 -0.029 0.000 0.662 116 V HN 0.288 nan 8.190 nan 0.000 0.455 117 N N 0.234 118.927 118.700 -0.011 0.000 2.300 117 N HA -0.006 4.734 4.740 -0.000 0.000 0.179 117 N C 2.034 177.577 175.510 0.055 0.000 1.016 117 N CA 0.883 53.929 53.050 -0.006 0.000 0.876 117 N CB -0.188 38.331 38.487 0.053 0.000 0.979 117 N HN 0.476 nan 8.380 nan 0.000 0.432 118 R N 0.686 121.220 120.500 0.057 0.000 2.096 118 R HA -0.022 4.318 4.340 -0.000 0.000 0.235 118 R C 2.033 178.354 176.300 0.035 0.000 1.127 118 R CA 1.171 57.310 56.100 0.065 0.000 0.968 118 R CB -0.200 30.118 30.300 0.030 0.000 0.861 118 R HN 0.309 nan 8.270 nan 0.000 0.440 119 M N -0.244 119.362 119.600 0.011 0.000 2.279 119 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 119 M C 2.006 178.305 176.300 -0.002 0.000 1.062 119 M CA 1.584 56.881 55.300 -0.005 0.000 1.099 119 M CB -0.162 32.431 32.600 -0.012 0.000 1.394 119 M HN 0.094 nan 8.290 nan 0.000 0.426 120 R N -1.125 119.380 120.500 0.007 0.000 2.161 120 R HA -0.003 4.337 4.340 -0.000 0.000 0.213 120 R C 0.580 176.950 176.300 0.117 0.000 1.055 120 R CA 0.695 56.796 56.100 0.002 0.000 0.996 120 R CB 0.271 30.517 30.300 -0.090 0.000 0.901 120 R HN 0.165 nan 8.270 nan 0.000 0.456 121 F N 1.160 121.060 119.950 -0.084 0.000 2.850 121 F HA 0.276 4.803 4.527 -0.000 0.000 0.329 121 F C -0.293 175.480 175.800 -0.044 0.000 1.182 121 F CA -0.745 57.237 58.000 -0.030 0.000 1.270 121 F CB 0.126 39.155 39.000 0.048 0.000 0.979 121 F HN -0.190 nan 8.300 nan 0.000 0.506 122 K N 0.918 121.265 120.400 -0.088 0.000 3.035 122 K HA -0.311 4.009 4.320 -0.000 0.000 0.262 122 K C 0.200 176.545 176.600 -0.425 0.000 1.024 122 K CA 1.092 57.239 56.287 -0.234 0.000 0.748 122 K CB -1.340 31.006 32.500 -0.256 0.000 1.247 122 K HN 0.494 nan 8.250 nan 0.000 0.482 123 D N -1.145 119.130 120.400 -0.208 0.000 3.012 123 D HA -0.174 4.466 4.640 -0.000 0.000 0.222 123 D C -0.127 176.059 176.300 -0.189 0.000 1.167 123 D CA 1.919 55.816 54.000 -0.173 0.000 0.854 123 D CB -0.744 39.948 40.800 -0.181 0.000 1.107 123 D HN 0.747 nan 8.370 nan 0.000 0.421 124 H N -0.602 118.547 119.070 0.133 0.000 2.497 124 H HA 0.477 5.033 4.556 -0.000 0.000 0.331 124 H C -0.095 175.396 175.328 0.271 0.000 1.457 124 H CA -0.728 55.427 56.048 0.177 0.000 1.459 124 H CB 0.521 30.363 29.762 0.133 0.000 1.728 124 H HN -0.112 nan 8.280 nan 0.000 0.691 125 D N 0.668 121.303 120.400 0.390 0.000 2.380 125 D HA 0.050 4.690 4.640 -0.000 0.000 0.230 125 D C -1.045 175.384 176.300 0.214 0.000 1.154 125 D CA -0.100 54.036 54.000 0.227 0.000 0.859 125 D CB -0.066 40.804 40.800 0.116 0.000 1.045 125 D HN 0.286 nan 8.370 nan 0.000 0.495 126 Y N 2.008 122.270 120.300 -0.063 0.000 2.365 126 Y HA 0.416 4.966 4.550 -0.000 0.000 0.340 126 Y C -0.104 175.653 175.900 -0.238 0.000 1.016 126 Y CA -1.365 56.457 58.100 -0.463 0.000 1.196 126 Y CB 0.793 38.824 38.460 -0.714 0.000 1.167 126 Y HN 0.417 nan 8.280 nan 0.000 0.509 127 A N 6.196 128.467 122.820 -0.915 0.000 2.457 127 A HA 0.561 4.881 4.320 -0.000 0.000 0.298 127 A C 0.178 177.253 177.584 -0.848 0.000 1.288 127 A CA -0.059 51.597 52.037 -0.636 0.000 0.956 127 A CB -1.035 17.727 19.000 -0.395 0.000 1.135 127 A HN 1.016 nan 8.150 nan 0.000 0.535 128 A N 4.221 126.798 122.820 -0.406 0.000 2.457 128 A HA 0.508 4.828 4.320 -0.000 0.000 0.298 128 A C 0.346 177.963 177.584 0.056 0.000 1.288 128 A CA -0.200 51.813 52.037 -0.040 0.000 0.956 128 A CB -0.860 18.255 19.000 0.192 0.000 1.135 128 A HN 1.146 nan 8.150 nan 0.000 0.535 129 I N -0.516 119.965 120.570 -0.149 0.000 2.797 129 I HA 0.857 5.027 4.170 -0.000 0.000 0.307 129 I C 0.374 176.012 176.117 -0.798 0.000 1.033 129 I CA -1.177 59.923 61.300 -0.334 0.000 1.071 129 I CB 2.018 39.882 38.000 -0.227 0.000 1.255 129 I HN 0.465 nan 8.210 nan 0.000 0.445 130 A N 2.535 124.803 122.820 -0.920 0.000 2.296 130 A HA 0.211 4.531 4.320 -0.000 0.000 0.264 130 A C -0.328 177.051 177.584 -0.342 0.000 1.097 130 A CA -0.165 51.365 52.037 -0.845 0.000 0.811 130 A CB 0.166 18.874 19.000 -0.486 0.000 1.072 130 A HN 0.893 nan 8.150 nan 0.000 0.495 131 D N -0.583 119.689 120.400 -0.213 0.000 2.425 131 D HA 0.124 4.764 4.640 -0.000 0.000 0.247 131 D C 0.672 176.946 176.300 -0.044 0.000 1.147 131 D CA 0.021 53.977 54.000 -0.074 0.000 0.879 131 D CB 0.149 40.924 40.800 -0.041 0.000 1.179 131 D HN 0.374 nan 8.370 nan 0.000 0.456 132 F N 3.524 123.429 119.950 -0.075 0.000 2.102 132 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 132 F C 1.905 177.682 175.800 -0.038 0.000 1.105 132 F CA 1.341 59.306 58.000 -0.058 0.000 1.239 132 F CB 0.044 39.018 39.000 -0.044 0.000 0.991 132 F HN 0.439 nan 8.300 nan 0.000 0.474 133 E N 0.311 120.432 120.200 -0.131 0.000 2.110 133 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 133 E C 2.343 178.799 176.600 -0.241 0.000 0.988 133 E CA 1.593 57.864 56.400 -0.214 0.000 0.804 133 E CB -0.517 29.193 29.700 0.017 0.000 0.745 133 E HN 0.529 nan 8.360 nan 0.000 0.458 134 M N 0.170 119.674 119.600 -0.159 0.000 2.159 134 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 134 M C 2.251 178.450 176.300 -0.168 0.000 1.063 134 M CA 1.400 56.627 55.300 -0.122 0.000 1.110 134 M CB -0.354 32.204 32.600 -0.071 0.000 1.374 134 M HN 0.024 nan 8.290 nan 0.000 0.411 135 T N -0.212 114.195 114.554 -0.244 0.000 2.674 135 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 135 T C 1.849 176.370 174.700 -0.299 0.000 1.039 135 T CA 1.123 63.076 62.100 -0.244 0.000 1.150 135 T CB -0.348 68.367 68.868 -0.254 0.000 0.864 135 T HN 0.357 nan 8.240 nan 0.000 0.427 136 R N 1.226 121.414 120.500 -0.521 0.000 2.096 136 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 136 R C 2.042 178.217 176.300 -0.208 0.000 1.139 136 R CA 1.673 57.526 56.100 -0.411 0.000 0.952 136 R CB -0.448 29.520 30.300 -0.553 0.000 0.854 136 R HN 0.328 nan 8.270 nan 0.000 0.436 137 N N 0.565 119.157 118.700 -0.180 0.000 2.120 137 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 137 N C 1.635 177.098 175.510 -0.078 0.000 1.024 137 N CA 1.566 54.556 53.050 -0.099 0.000 0.852 137 N CB -0.429 38.013 38.487 -0.076 0.000 1.003 137 N HN 0.321 nan 8.380 nan 0.000 0.424 138 A N 0.736 123.502 122.820 -0.090 0.000 1.898 138 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 138 A C 2.515 180.065 177.584 -0.058 0.000 1.181 138 A CA 1.180 53.177 52.037 -0.067 0.000 0.620 138 A CB -0.741 18.221 19.000 -0.063 0.000 0.819 138 A HN 0.096 nan 8.150 nan 0.000 0.442 139 V N 0.732 120.603 119.914 -0.071 0.000 2.332 139 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 139 V C 2.140 178.212 176.094 -0.037 0.000 1.055 139 V CA 2.374 64.643 62.300 -0.051 0.000 1.038 139 V CB -0.813 30.975 31.823 -0.058 0.000 0.651 139 V HN 0.487 nan 8.190 nan 0.000 0.450 140 D N 0.256 120.630 120.400 -0.042 0.000 2.144 140 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 140 D C 2.224 178.516 176.300 -0.014 0.000 0.978 140 D CA 1.511 55.497 54.000 -0.024 0.000 0.833 140 D CB -0.336 40.449 40.800 -0.025 0.000 0.961 140 D HN 0.427 nan 8.370 nan 0.000 0.470 141 A N 1.001 123.809 122.820 -0.019 0.000 1.933 141 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 141 A C 2.293 179.873 177.584 -0.006 0.000 1.175 141 A CA 2.073 54.105 52.037 -0.008 0.000 0.628 141 A CB -0.642 18.347 19.000 -0.017 0.000 0.814 141 A HN 0.228 nan 8.150 nan 0.000 0.444 142 A N -0.120 122.692 122.820 -0.014 0.000 1.902 142 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 142 A C 2.130 179.714 177.584 -0.000 0.000 1.181 142 A CA 1.985 54.017 52.037 -0.009 0.000 0.623 142 A CB -0.458 18.533 19.000 -0.014 0.000 0.818 142 A HN 0.569 nan 8.150 nan 0.000 0.443 143 K N -0.226 120.173 120.400 -0.002 0.000 2.026 143 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 143 K C 2.077 178.682 176.600 0.009 0.000 1.048 143 K CA 1.326 57.615 56.287 0.003 0.000 0.929 143 K CB -0.347 32.154 32.500 0.002 0.000 0.713 143 K HN 0.347 nan 8.250 nan 0.000 0.439 144 A N 1.022 123.849 122.820 0.010 0.000 2.019 144 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 144 A C 1.641 179.238 177.584 0.023 0.000 1.164 144 A CA 1.261 53.308 52.037 0.017 0.000 0.644 144 A CB -0.143 18.868 19.000 0.020 0.000 0.805 144 A HN 0.169 nan 8.150 nan 0.000 0.449 145 K N -1.182 119.231 120.400 0.022 0.000 2.404 145 K HA 0.155 4.475 4.320 -0.000 0.000 0.194 145 K C 1.018 177.634 176.600 0.027 0.000 1.023 145 K CA 0.650 56.955 56.287 0.030 0.000 1.094 145 K CB -0.221 32.297 32.500 0.031 0.000 0.841 145 K HN 0.721 nan 8.250 nan 0.000 0.523 146 G N 1.511 110.323 108.800 0.020 0.000 2.221 146 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.265 146 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.265 146 G C -0.132 174.778 174.900 0.016 0.000 1.041 146 G CA 0.254 45.364 45.100 0.018 0.000 0.807 146 G HN 0.105 nan 8.290 nan 0.000 0.502 147 V N 1.024 120.946 119.914 0.012 0.000 2.357 147 V HA 0.348 4.468 4.120 -0.000 0.000 0.284 147 V C 0.292 176.387 176.094 0.002 0.000 1.018 147 V CA -1.512 60.794 62.300 0.009 0.000 0.841 147 V CB 1.513 33.341 31.823 0.008 0.000 0.991 147 V HN 0.354 nan 8.190 nan 0.000 0.437 148 N N 3.606 122.306 118.700 0.002 0.000 2.454 148 N HA 0.285 5.025 4.740 -0.000 0.000 0.260 148 N C -0.247 175.258 175.510 -0.008 0.000 1.218 148 N CA 0.180 53.229 53.050 -0.002 0.000 0.904 148 N CB 1.665 40.151 38.487 -0.001 0.000 1.065 148 N HN 0.659 nan 8.380 nan 0.000 0.462 149 V N 0.122 120.031 119.914 -0.008 0.000 3.040 149 V HA 0.659 4.779 4.120 -0.000 0.000 0.312 149 V C -0.237 175.853 176.094 -0.008 0.000 1.115 149 V CA -1.143 61.150 62.300 -0.011 0.000 0.998 149 V CB 2.362 34.176 31.823 -0.014 0.000 1.042 149 V HN 0.479 nan 8.190 nan 0.000 0.433 150 R N 1.200 121.696 120.500 -0.008 0.000 2.711 150 R HA 0.877 5.217 4.340 -0.000 0.000 0.284 150 R C -1.579 174.723 176.300 0.002 0.000 0.968 150 R CA -0.774 55.326 56.100 -0.001 0.000 0.924 150 R CB 2.386 32.686 30.300 -0.000 0.000 1.162 150 R HN 0.691 nan 8.270 nan 0.000 0.465 151 V N 1.663 121.582 119.914 0.008 0.000 2.531 151 V HA 0.810 4.930 4.120 -0.000 0.000 0.301 151 V C 0.317 176.425 176.094 0.024 0.000 1.034 151 V CA -0.368 61.940 62.300 0.013 0.000 0.865 151 V CB 1.465 33.292 31.823 0.007 0.000 0.995 151 V HN 1.091 nan 8.190 nan 0.000 0.424 152 G N 4.046 112.866 108.800 0.034 0.000 2.441 152 G HA2 0.178 4.138 3.960 -0.000 0.000 0.225 152 G HA3 0.178 4.138 3.960 -0.000 0.000 0.225 152 G C -1.382 173.554 174.900 0.060 0.000 1.200 152 G CA -0.811 44.316 45.100 0.044 0.000 0.947 152 G HN 0.551 nan 8.290 nan 0.000 0.484 153 N N 0.114 118.856 118.700 0.070 0.000 2.455 153 N HA 0.584 5.324 4.740 -0.000 0.000 0.280 153 N C 0.089 175.655 175.510 0.092 0.000 1.055 153 N CA -0.428 52.674 53.050 0.087 0.000 0.961 153 N CB 1.262 39.810 38.487 0.101 0.000 1.121 153 N HN 0.327 nan 8.380 nan 0.000 0.476 154 L N 1.689 122.967 121.223 0.092 0.000 2.448 154 L HA 0.487 4.827 4.340 -0.000 0.000 0.258 154 L C -0.623 176.332 176.870 0.142 0.000 1.104 154 L CA -0.702 54.194 54.840 0.093 0.000 0.800 154 L CB 0.653 42.739 42.059 0.045 0.000 1.241 154 L HN 0.492 nan 8.230 nan 0.000 0.472 155 F N -0.121 119.834 119.950 0.010 0.000 2.499 155 F HA 0.339 4.866 4.527 -0.000 0.000 0.333 155 F C -0.291 175.510 175.800 0.002 0.000 1.138 155 F CA -0.396 57.611 58.000 0.012 0.000 0.945 155 F CB 1.532 40.552 39.000 0.033 0.000 1.181 155 F HN 0.232 nan 8.300 nan 0.000 0.435 156 S N 5.625 121.121 115.700 -0.340 0.000 2.409 156 S HA 0.621 5.091 4.470 -0.000 0.000 0.308 156 S C 0.111 174.594 174.600 -0.195 0.000 1.080 156 S CA -0.531 57.553 58.200 -0.192 0.000 1.081 156 S CB 0.474 63.534 63.200 -0.232 0.000 1.009 156 S HN 0.761 nan 8.310 nan 0.000 0.502 157 A N 2.388 125.304 122.820 0.161 0.000 2.316 157 A HA 0.417 4.737 4.320 -0.000 0.000 0.284 157 A C 0.682 178.347 177.584 0.136 0.000 1.115 157 A CA -0.555 51.652 52.037 0.283 0.000 0.812 157 A CB 0.310 19.531 19.000 0.368 0.000 1.064 157 A HN 0.604 nan 8.150 nan 0.000 0.489 158 D N 0.499 120.970 120.400 0.117 0.000 2.213 158 D HA 0.082 4.722 4.640 -0.000 0.000 0.205 158 D C 0.063 176.435 176.300 0.120 0.000 0.961 158 D CA 1.186 55.239 54.000 0.088 0.000 0.853 158 D CB 0.075 40.911 40.800 0.061 0.000 0.967 158 D HN 0.456 nan 8.370 nan 0.000 0.496 159 L N 1.216 122.520 121.223 0.135 0.000 2.301 159 L HA 0.227 4.567 4.340 -0.000 0.000 0.278 159 L C 0.729 177.702 176.870 0.171 0.000 1.022 159 L CA -0.668 54.266 54.840 0.157 0.000 0.854 159 L CB 1.481 43.615 42.059 0.124 0.000 1.226 159 L HN -0.126 nan 8.230 nan 0.000 0.429 160 F N 3.369 123.327 119.950 0.013 0.000 2.091 160 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 160 F C 0.890 176.572 175.800 -0.197 0.000 1.103 160 F CA 1.416 59.346 58.000 -0.117 0.000 1.228 160 F CB 0.053 38.904 39.000 -0.247 0.000 0.984 160 F HN 0.302 nan 8.300 nan 0.000 0.477 161 Y N 1.435 121.945 120.300 0.351 0.000 2.667 161 Y HA 0.178 4.728 4.550 -0.000 0.000 0.340 161 Y C 0.738 176.697 175.900 0.097 0.000 1.303 161 Y CA -0.399 57.824 58.100 0.205 0.000 1.769 161 Y CB -0.909 37.683 38.460 0.219 0.000 1.804 161 Y HN -0.185 nan 8.280 nan 0.000 0.451 162 T N 3.613 118.234 114.554 0.111 0.000 2.901 162 T HA 0.093 4.443 4.350 -0.000 0.000 0.301 162 T C -1.082 173.625 174.700 0.011 0.000 1.012 162 T CA -1.346 60.763 62.100 0.014 0.000 1.135 162 T CB 0.779 69.547 68.868 -0.167 0.000 0.936 162 T HN 0.366 nan 8.240 nan 0.000 0.539 163 P HA 0.190 nan 4.420 nan 0.000 0.249 163 P C -0.160 177.108 177.300 -0.054 0.000 1.229 163 P CA 0.350 63.447 63.100 -0.004 0.000 0.788 163 P CB 0.266 31.969 31.700 0.006 0.000 1.072 164 D N 0.677 121.002 120.400 -0.126 0.000 2.502 164 D HA 0.145 4.785 4.640 -0.000 0.000 0.301 164 D C -1.582 174.515 176.300 -0.338 0.000 1.202 164 D CA -2.150 51.743 54.000 -0.179 0.000 0.878 164 D CB 0.731 41.432 40.800 -0.164 0.000 1.062 164 D HN -0.020 nan 8.370 nan 0.000 0.499 165 P HA -0.144 nan 4.420 nan 0.000 0.223 165 P C 1.353 178.504 177.300 -0.248 0.000 1.151 165 P CA 0.408 63.315 63.100 -0.321 0.000 0.787 165 P CB 0.452 32.160 31.700 0.014 0.000 0.788 166 Q N -0.046 119.656 119.800 -0.163 0.000 2.226 166 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 166 Q C 1.978 177.886 176.000 -0.154 0.000 0.975 166 Q CA 1.167 56.911 55.803 -0.099 0.000 0.866 166 Q CB -0.545 28.155 28.738 -0.064 0.000 0.915 166 Q HN 0.124 nan 8.270 nan 0.000 0.440 167 M N -0.339 119.081 119.600 -0.299 0.000 2.267 167 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 167 M C 1.342 177.464 176.300 -0.297 0.000 1.063 167 M CA 1.396 56.500 55.300 -0.327 0.000 1.090 167 M CB -0.499 31.835 32.600 -0.443 0.000 1.392 167 M HN 0.211 nan 8.290 nan 0.000 0.422 168 F N -0.068 119.775 119.950 -0.178 0.000 2.216 168 F HA -0.234 4.293 4.527 0.000 0.000 0.300 168 F C 1.920 177.657 175.800 -0.105 0.000 1.085 168 F CA 0.645 58.540 58.000 -0.176 0.000 1.326 168 F CB -0.567 38.344 39.000 -0.149 0.000 1.027 168 F HN 0.188 nan 8.300 nan 0.000 0.497 169 D N 0.178 120.636 120.400 0.096 0.000 2.117 169 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 169 D C 2.481 178.821 176.300 0.067 0.000 0.982 169 D CA 1.095 55.136 54.000 0.068 0.000 0.828 169 D CB -0.648 40.178 40.800 0.044 0.000 0.967 169 D HN 0.070 nan 8.370 nan 0.000 0.464 170 V N 1.182 121.126 119.914 0.050 0.000 2.287 170 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 170 V C 2.565 178.761 176.094 0.170 0.000 1.053 170 V CA 1.517 63.883 62.300 0.110 0.000 1.027 170 V CB -0.492 31.350 31.823 0.031 0.000 0.646 170 V HN 0.206 nan 8.190 nan 0.000 0.447 171 M N -0.447 119.187 119.600 0.057 0.000 2.080 171 M HA -0.262 4.218 4.480 -0.000 0.000 0.260 171 M C 2.315 178.687 176.300 0.120 0.000 1.068 171 M CA 2.283 57.627 55.300 0.074 0.000 1.109 171 M CB -0.603 31.982 32.600 -0.025 0.000 1.342 171 M HN 0.418 nan 8.290 nan 0.000 0.405 172 E N 0.829 121.078 120.200 0.083 0.000 2.077 172 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 172 E C 1.773 178.398 176.600 0.043 0.000 0.989 172 E CA 1.282 57.714 56.400 0.054 0.000 0.800 172 E CB 0.095 29.819 29.700 0.039 0.000 0.746 172 E HN 0.431 nan 8.360 nan 0.000 0.452 173 K N -0.717 119.715 120.400 0.053 0.000 2.362 173 K HA -0.132 4.188 4.320 -0.000 0.000 0.200 173 K C 0.959 177.414 176.600 -0.242 0.000 1.046 173 K CA 0.836 57.091 56.287 -0.053 0.000 0.952 173 K CB 0.054 32.541 32.500 -0.022 0.000 0.753 173 K HN 0.270 nan 8.250 nan 0.000 0.466 174 Y N -0.444 119.868 120.300 0.019 0.000 2.485 174 Y HA 0.164 4.714 4.550 0.000 0.000 0.260 174 Y C 1.205 177.123 175.900 0.030 0.000 1.173 174 Y CA 0.142 58.258 58.100 0.027 0.000 1.252 174 Y CB 1.172 39.655 38.460 0.039 0.000 1.123 174 Y HN 0.177 nan 8.280 nan 0.000 0.524 175 G N 0.601 109.449 108.800 0.080 0.000 2.136 175 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.242 175 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.242 175 G C -0.062 174.882 174.900 0.073 0.000 0.989 175 G CA -0.203 44.929 45.100 0.054 0.000 0.682 175 G HN 0.142 nan 8.290 nan 0.000 0.522 176 I N 0.653 121.284 120.570 0.102 0.000 2.741 176 I HA 0.085 4.255 4.170 -0.000 0.000 0.288 176 I C 1.888 178.035 176.117 0.050 0.000 1.192 176 I CA 0.189 61.550 61.300 0.101 0.000 1.426 176 I CB 0.790 38.873 38.000 0.138 0.000 1.367 176 I HN 0.162 nan 8.210 nan 0.000 0.563 177 L N 5.300 126.548 121.223 0.042 0.000 2.307 177 L HA 0.286 4.626 4.340 -0.000 0.000 0.211 177 L C 1.028 177.884 176.870 -0.022 0.000 1.099 177 L CA 0.350 55.195 54.840 0.008 0.000 0.816 177 L CB -0.324 41.743 42.059 0.014 0.000 0.952 177 L HN 0.792 nan 8.230 nan 0.000 0.455 178 G N -0.877 107.923 108.800 -0.000 0.000 2.732 178 G HA2 0.473 4.433 3.960 -0.000 0.000 0.296 178 G HA3 0.473 4.433 3.960 -0.000 0.000 0.296 178 G C -1.788 173.132 174.900 0.033 0.000 1.448 178 G CA -0.397 44.687 45.100 -0.027 0.000 0.911 178 G HN -0.300 nan 8.290 nan 0.000 0.528 179 V N 1.728 121.647 119.914 0.009 0.000 2.350 179 V HA 0.570 4.690 4.120 -0.000 0.000 0.276 179 V C 0.136 176.279 176.094 0.082 0.000 1.028 179 V CA -0.321 62.038 62.300 0.099 0.000 0.860 179 V CB 0.497 32.351 31.823 0.052 0.000 0.990 179 V HN 1.021 nan 8.190 nan 0.000 0.453 180 E N 4.463 124.733 120.200 0.118 0.000 2.489 180 E HA 0.679 5.029 4.350 -0.000 0.000 0.201 180 E C -0.333 176.332 176.600 0.108 0.000 0.752 180 E CA -0.862 55.596 56.400 0.097 0.000 0.948 180 E CB 1.317 31.052 29.700 0.058 0.000 1.871 180 E HN 0.301 nan 8.360 nan 0.000 0.383 181 M N -0.669 118.971 119.600 0.068 0.000 2.621 181 M HA 0.335 4.815 4.480 -0.000 0.000 0.421 181 M C -0.462 175.823 176.300 -0.024 0.000 1.180 181 M CA 0.233 55.565 55.300 0.053 0.000 0.875 181 M CB 0.824 33.487 32.600 0.105 0.000 1.572 181 M HN 0.474 nan 8.290 nan 0.000 0.541 182 E N -0.012 120.136 120.200 -0.086 0.000 2.661 182 E HA 0.314 4.664 4.350 -0.000 0.000 0.202 182 E C 1.756 178.193 176.600 -0.272 0.000 0.911 182 E CA 0.701 56.991 56.400 -0.183 0.000 1.581 182 E CB 0.043 29.596 29.700 -0.244 0.000 1.667 182 E HN 0.287 nan 8.360 nan 0.000 0.911 183 A N 1.540 124.175 122.820 -0.309 0.000 1.917 183 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 183 A C 2.331 179.485 177.584 -0.718 0.000 1.182 183 A CA 2.281 53.967 52.037 -0.585 0.000 0.633 183 A CB -0.929 17.752 19.000 -0.532 0.000 0.819 183 A HN 0.266 nan 8.150 nan 0.000 0.448 184 A N -0.732 121.851 122.820 -0.395 0.000 1.933 184 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 184 A C 2.374 179.880 177.584 -0.131 0.000 1.175 184 A CA 1.960 53.867 52.037 -0.216 0.000 0.628 184 A CB -1.267 17.633 19.000 -0.168 0.000 0.814 184 A HN 0.741 nan 8.150 nan 0.000 0.444 185 G N -0.055 108.646 108.800 -0.165 0.000 2.394 185 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.215 185 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.215 185 G C 1.516 176.366 174.900 -0.082 0.000 1.165 185 G CA 1.012 46.048 45.100 -0.106 0.000 0.784 185 G HN 0.470 nan 8.290 nan 0.000 0.535 186 I N -0.580 119.896 120.570 -0.156 0.000 2.226 186 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 186 I C 2.467 178.651 176.117 0.112 0.000 1.100 186 I CA 1.047 62.304 61.300 -0.073 0.000 1.374 186 I CB -0.318 37.596 38.000 -0.143 0.000 1.057 186 I HN 0.226 nan 8.210 nan 0.000 0.413 187 Y N 0.621 120.928 120.300 0.013 0.000 2.242 187 Y HA -0.161 4.389 4.550 -0.000 0.000 0.291 187 Y C 2.697 178.643 175.900 0.078 0.000 1.137 187 Y CA 0.378 58.508 58.100 0.051 0.000 1.181 187 Y CB -0.498 37.995 38.460 0.054 0.000 0.989 187 Y HN 0.206 nan 8.280 nan 0.000 0.527 188 G N -0.370 108.548 108.800 0.196 0.000 2.402 188 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 188 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 188 G C 1.684 176.584 174.900 0.001 0.000 1.162 188 G CA 1.012 46.125 45.100 0.023 0.000 0.777 188 G HN 0.220 nan 8.290 nan 0.000 0.539 189 V N 1.533 121.496 119.914 0.082 0.000 2.358 189 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 189 V C 3.334 179.564 176.094 0.228 0.000 1.047 189 V CA 1.995 64.408 62.300 0.190 0.000 1.035 189 V CB -0.757 31.161 31.823 0.158 0.000 0.658 189 V HN 0.466 nan 8.190 nan 0.000 0.452 190 A N -0.060 122.863 122.820 0.171 0.000 1.908 190 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 190 A C 2.414 180.065 177.584 0.112 0.000 1.181 190 A CA 2.217 54.347 52.037 0.156 0.000 0.627 190 A CB -0.771 18.319 19.000 0.149 0.000 0.818 190 A HN 0.575 nan 8.150 nan 0.000 0.445 191 A N -0.483 122.382 122.820 0.075 0.000 1.873 191 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 191 A C 2.030 179.567 177.584 -0.078 0.000 1.186 191 A CA 1.788 53.833 52.037 0.014 0.000 0.616 191 A CB -0.597 18.414 19.000 0.018 0.000 0.823 191 A HN 0.661 nan 8.150 nan 0.000 0.442 192 E N -1.336 118.764 120.200 -0.165 0.000 2.085 192 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 192 E C 0.801 177.074 176.600 -0.544 0.000 0.994 192 E CA 1.396 57.551 56.400 -0.409 0.000 0.801 192 E CB -0.148 29.216 29.700 -0.561 0.000 0.743 192 E HN 0.660 nan 8.360 nan 0.000 0.453 193 F N -1.065 118.878 119.950 -0.012 0.000 2.639 193 F HA 0.339 4.866 4.527 -0.000 0.000 0.302 193 F C 1.035 176.840 175.800 0.008 0.000 1.097 193 F CA 0.278 58.276 58.000 -0.002 0.000 1.294 193 F CB 1.506 40.505 39.000 -0.002 0.000 1.027 193 F HN 0.130 nan 8.300 nan 0.000 0.550 194 G N 1.061 109.921 108.800 0.101 0.000 2.182 194 G HA2 -0.028 3.931 3.960 -0.000 0.000 0.248 194 G HA3 -0.028 3.931 3.960 -0.000 0.000 0.248 194 G C 0.084 175.036 174.900 0.087 0.000 1.042 194 G CA 0.043 45.187 45.100 0.075 0.000 0.775 194 G HN 0.685 nan 8.290 nan 0.000 0.501 195 A N -0.853 122.028 122.820 0.101 0.000 2.468 195 A HA 0.973 5.293 4.320 -0.000 0.000 0.270 195 A C 0.089 177.716 177.584 0.071 0.000 1.217 195 A CA -0.545 51.543 52.037 0.085 0.000 0.908 195 A CB 1.179 20.234 19.000 0.092 0.000 1.423 195 A HN 0.393 nan 8.150 nan 0.000 0.459 196 K N -0.863 119.574 120.400 0.062 0.000 2.316 196 K HA 0.707 5.027 4.320 -0.000 0.000 0.251 196 K C -0.891 175.744 176.600 0.058 0.000 0.934 196 K CA -0.341 55.973 56.287 0.044 0.000 0.802 196 K CB 2.346 34.864 32.500 0.031 0.000 1.171 196 K HN 0.932 nan 8.250 nan 0.000 0.426 197 A N 2.084 124.936 122.820 0.053 0.000 2.566 197 A HA 0.845 5.165 4.320 -0.000 0.000 0.292 197 A C -2.048 175.601 177.584 0.108 0.000 1.112 197 A CA -0.648 51.463 52.037 0.124 0.000 0.707 197 A CB 1.531 20.682 19.000 0.251 0.000 1.302 197 A HN 0.527 nan 8.150 nan 0.000 0.409 198 L N -0.146 121.201 121.223 0.207 0.000 2.505 198 L HA 0.781 5.121 4.340 -0.000 0.000 0.259 198 L C -0.926 176.100 176.870 0.261 0.000 0.952 198 L CA 0.250 55.218 54.840 0.214 0.000 0.840 198 L CB 2.456 44.548 42.059 0.055 0.000 1.358 198 L HN 0.668 nan 8.230 nan 0.000 0.409 199 T N 5.447 120.177 114.554 0.294 0.000 2.792 199 T HA 0.697 5.047 4.350 -0.000 0.000 0.280 199 T C -0.462 174.291 174.700 0.089 0.000 0.990 199 T CA -0.097 62.080 62.100 0.128 0.000 0.960 199 T CB 0.741 69.616 68.868 0.012 0.000 0.939 199 T HN 0.434 nan 8.240 nan 0.000 0.439 200 I N 2.345 122.944 120.570 0.048 0.000 2.433 200 I HA 0.546 4.716 4.170 -0.000 0.000 0.292 200 I C -0.354 175.769 176.117 0.010 0.000 1.001 200 I CA -0.709 60.603 61.300 0.020 0.000 1.119 200 I CB 1.586 39.586 38.000 -0.000 0.000 1.289 200 I HN 0.547 nan 8.210 nan 0.000 0.438 201 C N 3.031 122.326 119.300 -0.008 0.000 2.889 201 C HA 0.654 5.114 4.460 -0.000 0.000 0.307 201 C C 0.193 175.131 174.990 -0.087 0.000 1.251 201 C CA -0.402 58.599 59.018 -0.027 0.000 1.593 201 C CB 2.284 30.011 27.740 -0.021 0.000 2.104 201 C HN 0.697 nan 8.230 nan 0.000 0.476 202 T N 1.569 116.023 114.554 -0.166 0.000 2.797 202 T HA 0.393 4.743 4.350 -0.000 0.000 0.279 202 T C -0.266 174.170 174.700 -0.441 0.000 0.991 202 T CA -0.299 61.586 62.100 -0.358 0.000 0.979 202 T CB 1.196 69.691 68.868 -0.622 0.000 0.943 202 T HN 0.445 nan 8.240 nan 0.000 0.444 203 V N 4.144 123.849 119.914 -0.349 0.000 2.425 203 V HA 0.086 4.206 4.120 -0.000 0.000 0.276 203 V C 1.402 177.304 176.094 -0.320 0.000 1.017 203 V CA 0.360 62.505 62.300 -0.259 0.000 1.062 203 V CB 0.339 32.067 31.823 -0.159 0.000 0.997 203 V HN 1.150 nan 8.190 nan 0.000 0.476 204 S N 2.051 117.629 115.700 -0.202 0.000 2.502 204 S HA 0.237 4.707 4.470 -0.000 0.000 0.215 204 S C 0.088 174.715 174.600 0.044 0.000 1.009 204 S CA -0.360 57.824 58.200 -0.027 0.000 0.908 204 S CB 0.244 63.550 63.200 0.176 0.000 0.801 204 S HN 0.759 nan 8.310 nan 0.000 0.505 205 D N 0.112 120.502 120.400 -0.017 0.000 2.753 205 D HA 0.368 5.008 4.640 -0.000 0.000 0.224 205 D C -1.521 174.738 176.300 -0.070 0.000 1.213 205 D CA -0.525 53.467 54.000 -0.013 0.000 0.833 205 D CB 1.112 41.892 40.800 -0.033 0.000 1.607 205 D HN 0.124 nan 8.370 nan 0.000 0.463 206 H N 2.190 121.209 119.070 -0.085 0.000 2.595 206 H HA 0.334 4.890 4.556 -0.000 0.000 0.313 206 H C 0.560 175.796 175.328 -0.153 0.000 1.023 206 H CA -0.379 55.600 56.048 -0.114 0.000 1.218 206 H CB 1.014 30.727 29.762 -0.082 0.000 1.403 206 H HN 0.513 nan 8.280 nan 0.000 0.477 207 I N 3.408 123.795 120.570 -0.304 0.000 2.454 207 I HA -0.242 3.928 4.170 -0.000 0.000 0.254 207 I C 1.867 177.920 176.117 -0.106 0.000 1.156 207 I CA 0.890 61.997 61.300 -0.321 0.000 1.433 207 I CB 0.144 37.707 38.000 -0.728 0.000 1.082 207 I HN 0.354 nan 8.210 nan 0.000 0.432 208 R N 0.175 120.761 120.500 0.143 0.000 2.075 208 R HA -0.036 4.304 4.340 -0.000 0.000 0.220 208 R C 2.431 178.767 176.300 0.060 0.000 1.118 208 R CA 1.727 57.898 56.100 0.118 0.000 0.986 208 R CB -1.040 29.347 30.300 0.145 0.000 0.884 208 R HN 0.402 nan 8.270 nan 0.000 0.439 209 T N -3.080 111.495 114.554 0.036 0.000 3.023 209 T HA 0.115 4.465 4.350 -0.000 0.000 0.266 209 T C 1.540 176.232 174.700 -0.013 0.000 1.093 209 T CA 0.899 62.953 62.100 -0.076 0.000 1.129 209 T CB 0.077 68.817 68.868 -0.213 0.000 0.899 209 T HN 0.391 nan 8.240 nan 0.000 0.491 210 G N 1.130 109.948 108.800 0.029 0.000 2.176 210 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.253 210 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.253 210 G C -0.201 174.717 174.900 0.030 0.000 0.979 210 G CA 0.090 45.203 45.100 0.021 0.000 0.641 210 G HN 0.689 nan 8.290 nan 0.000 0.530 211 E N 0.601 120.823 120.200 0.037 0.000 2.414 211 E HA 0.439 4.789 4.350 -0.000 0.000 0.263 211 E C 0.364 176.996 176.600 0.054 0.000 1.000 211 E CA 0.518 56.942 56.400 0.041 0.000 0.914 211 E CB 0.396 30.120 29.700 0.039 0.000 0.948 211 E HN 0.539 nan 8.360 nan 0.000 0.444 212 Q N 1.091 120.924 119.800 0.055 0.000 2.315 212 Q HA 0.243 4.583 4.340 -0.000 0.000 0.273 212 Q C -0.867 175.181 176.000 0.079 0.000 1.053 212 Q CA -0.706 55.139 55.803 0.069 0.000 0.817 212 Q CB 2.271 31.052 28.738 0.071 0.000 1.326 212 Q HN 0.641 nan 8.270 nan 0.000 0.423 213 T N -1.451 113.170 114.554 0.111 0.000 2.849 213 T HA 0.404 4.754 4.350 -0.000 0.000 0.284 213 T C 0.677 175.419 174.700 0.070 0.000 1.004 213 T CA -0.655 61.516 62.100 0.118 0.000 1.021 213 T CB 1.004 70.018 68.868 0.243 0.000 1.013 213 T HN 0.640 nan 8.240 nan 0.000 0.527 214 T N -1.258 113.311 114.554 0.025 0.000 2.788 214 T HA 0.519 4.869 4.350 -0.000 0.000 0.287 214 T C 1.774 176.451 174.700 -0.039 0.000 1.007 214 T CA -0.467 61.629 62.100 -0.007 0.000 1.005 214 T CB 0.479 69.331 68.868 -0.026 0.000 1.012 214 T HN 0.842 nan 8.240 nan 0.000 0.530 215 A N 1.193 123.988 122.820 -0.042 0.000 1.908 215 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 215 A C 2.677 180.186 177.584 -0.125 0.000 1.181 215 A CA 2.049 54.045 52.037 -0.069 0.000 0.627 215 A CB -1.620 17.349 19.000 -0.051 0.000 0.818 215 A HN 1.274 nan 8.150 nan 0.000 0.445 216 A N -0.245 122.502 122.820 -0.121 0.000 1.883 216 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 216 A C 1.916 179.344 177.584 -0.260 0.000 1.186 216 A CA 1.774 53.712 52.037 -0.167 0.000 0.624 216 A CB -0.618 18.307 19.000 -0.124 0.000 0.822 216 A HN 0.654 nan 8.150 nan 0.000 0.444 217 E N -0.513 119.542 120.200 -0.242 0.000 2.085 217 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 217 E C 2.298 178.441 176.600 -0.761 0.000 0.994 217 E CA 1.418 57.603 56.400 -0.359 0.000 0.801 217 E CB -0.198 29.399 29.700 -0.171 0.000 0.743 217 E HN 0.582 nan 8.360 nan 0.000 0.453 218 R N 0.562 120.693 120.500 -0.616 0.000 2.120 218 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 218 R C 2.413 178.353 176.300 -0.600 0.000 1.123 218 R CA 1.271 56.915 56.100 -0.760 0.000 0.975 218 R CB -0.193 29.997 30.300 -0.183 0.000 0.866 218 R HN 0.214 nan 8.270 nan 0.000 0.446 219 Q N 0.273 119.817 119.800 -0.427 0.000 2.187 219 Q HA -0.088 4.251 4.340 -0.000 0.000 0.199 219 Q C 0.996 176.693 176.000 -0.506 0.000 0.957 219 Q CA 1.688 57.289 55.803 -0.337 0.000 0.857 219 Q CB 0.470 29.059 28.738 -0.248 0.000 0.929 219 Q HN 0.413 nan 8.270 nan 0.000 0.453 220 T N -4.950 109.187 114.554 -0.694 0.000 3.130 220 T HA 0.093 4.443 4.350 -0.000 0.000 0.288 220 T C 1.033 175.281 174.700 -0.754 0.000 0.936 220 T CA 0.335 61.724 62.100 -1.185 0.000 0.897 220 T CB 0.533 68.663 68.868 -1.229 0.000 1.178 220 T HN 0.226 nan 8.240 nan 0.000 0.543 221 T N -1.068 113.186 114.554 -0.500 0.000 3.040 221 T HA 0.430 4.780 4.350 -0.000 0.000 0.266 221 T C 0.120 174.870 174.700 0.084 0.000 1.005 221 T CA -0.567 61.418 62.100 -0.192 0.000 0.906 221 T CB -0.634 68.143 68.868 -0.152 0.000 1.082 221 T HN 0.393 nan 8.240 nan 0.000 0.531 222 F N 2.701 122.655 119.950 0.006 0.000 2.467 222 F HA 0.482 5.009 4.527 -0.000 0.000 0.349 222 F C 0.997 176.835 175.800 0.063 0.000 1.182 222 F CA -1.263 56.752 58.000 0.026 0.000 1.279 222 F CB 0.266 39.268 39.000 0.004 0.000 1.626 222 F HN 0.084 nan 8.300 nan 0.000 0.596 223 N N 0.611 119.477 118.700 0.276 0.000 2.348 223 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 223 N C 1.209 176.796 175.510 0.128 0.000 1.094 223 N CA 0.341 53.541 53.050 0.250 0.000 0.885 223 N CB 0.110 38.848 38.487 0.417 0.000 1.065 223 N HN 0.393 nan 8.380 nan 0.000 0.472 224 D N 1.908 122.376 120.400 0.114 0.000 2.133 224 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 224 D C 2.074 178.371 176.300 -0.005 0.000 0.997 224 D CA 1.011 55.042 54.000 0.052 0.000 0.840 224 D CB -0.166 40.660 40.800 0.043 0.000 0.947 224 D HN 0.460 nan 8.370 nan 0.000 0.452 225 M N -1.028 118.570 119.600 -0.004 0.000 2.296 225 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 225 M C 1.552 177.790 176.300 -0.104 0.000 1.064 225 M CA 1.222 56.499 55.300 -0.038 0.000 1.109 225 M CB -0.118 32.473 32.600 -0.015 0.000 1.396 225 M HN -0.137 nan 8.290 nan 0.000 0.430 226 I N 1.529 121.998 120.570 -0.168 0.000 2.286 226 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 226 I C 2.285 178.125 176.117 -0.463 0.000 1.104 226 I CA 1.440 62.513 61.300 -0.378 0.000 1.397 226 I CB -1.509 36.107 38.000 -0.639 0.000 1.072 226 I HN 0.449 nan 8.210 nan 0.000 0.417 227 E N 1.007 120.997 120.200 -0.350 0.000 2.085 227 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 227 E C 2.350 178.865 176.600 -0.141 0.000 0.994 227 E CA 1.262 57.542 56.400 -0.199 0.000 0.801 227 E CB -0.132 29.563 29.700 -0.008 0.000 0.743 227 E HN 0.432 nan 8.360 nan 0.000 0.453 228 I N 1.117 121.624 120.570 -0.106 0.000 2.179 228 I HA -0.295 3.874 4.170 -0.000 0.000 0.242 228 I C 2.583 178.635 176.117 -0.108 0.000 1.088 228 I CA 1.052 62.305 61.300 -0.078 0.000 1.357 228 I CB -0.360 37.606 38.000 -0.055 0.000 1.051 228 I HN 0.098 nan 8.210 nan 0.000 0.409 229 A N 0.976 123.709 122.820 -0.145 0.000 1.883 229 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 229 A C 2.300 179.773 177.584 -0.185 0.000 1.186 229 A CA 1.550 53.502 52.037 -0.143 0.000 0.624 229 A CB -0.932 17.979 19.000 -0.147 0.000 0.822 229 A HN 0.379 nan 8.150 nan 0.000 0.444 230 L N -0.755 120.275 121.223 -0.321 0.000 2.056 230 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 230 L C 2.621 179.344 176.870 -0.245 0.000 1.078 230 L CA 1.257 55.806 54.840 -0.485 0.000 0.749 230 L CB -0.550 40.813 42.059 -1.159 0.000 0.901 230 L HN 0.335 nan 8.230 nan 0.000 0.433 231 E N -0.004 120.124 120.200 -0.120 0.000 2.150 231 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 231 E C 2.392 179.000 176.600 0.013 0.000 0.985 231 E CA 1.454 57.881 56.400 0.044 0.000 0.814 231 E CB -0.155 29.580 29.700 0.058 0.000 0.752 231 E HN 0.534 nan 8.360 nan 0.000 0.466 232 S N 0.338 116.018 115.700 -0.033 0.000 2.399 232 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 232 S C 2.226 176.816 174.600 -0.017 0.000 1.022 232 S CA 1.059 59.240 58.200 -0.031 0.000 0.983 232 S CB -0.463 62.707 63.200 -0.050 0.000 0.803 232 S HN 0.038 nan 8.310 nan 0.000 0.480 233 V N 2.248 122.152 119.914 -0.017 0.000 2.307 233 V HA -0.099 4.021 4.120 -0.000 0.000 0.245 233 V C 2.600 178.715 176.094 0.035 0.000 1.045 233 V CA 1.804 64.107 62.300 0.006 0.000 1.024 233 V CB -0.817 31.009 31.823 0.005 0.000 0.651 233 V HN 0.496 nan 8.190 nan 0.000 0.449 234 L N -0.966 120.295 121.223 0.063 0.000 2.046 234 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 234 L C 2.490 179.387 176.870 0.045 0.000 1.077 234 L CA 1.026 55.911 54.840 0.075 0.000 0.747 234 L CB -0.675 41.452 42.059 0.114 0.000 0.896 234 L HN 0.298 nan 8.230 nan 0.000 0.432 235 L N 0.386 121.629 121.223 0.032 0.000 2.042 235 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 235 L C 2.679 179.556 176.870 0.013 0.000 1.076 235 L CA 2.126 56.977 54.840 0.018 0.000 0.749 235 L CB -1.860 40.202 42.059 0.004 0.000 0.893 235 L HN 0.218 nan 8.230 nan 0.000 0.432 236 G N -1.145 107.660 108.800 0.008 0.000 2.432 236 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 236 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 236 G C 1.255 176.167 174.900 0.020 0.000 1.135 236 G CA 0.724 45.828 45.100 0.008 0.000 0.767 236 G HN 0.352 nan 8.290 nan 0.000 0.550 237 D N 0.579 120.995 120.400 0.027 0.000 2.219 237 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 237 D C 1.721 178.038 176.300 0.028 0.000 0.970 237 D CA 0.647 54.666 54.000 0.031 0.000 0.851 237 D CB -0.024 40.799 40.800 0.038 0.000 0.943 237 D HN 0.177 nan 8.370 nan 0.000 0.488 238 N N -0.033 118.683 118.700 0.026 0.000 2.236 238 N HA 0.160 4.900 4.740 -0.000 0.000 0.196 238 N C 0.394 175.918 175.510 0.022 0.000 1.114 238 N CA -0.086 52.978 53.050 0.023 0.000 0.859 238 N CB 0.653 39.154 38.487 0.023 0.000 0.982 238 N HN 0.030 nan 8.380 nan 0.000 0.493 239 A N 0.000 122.833 122.820 0.022 0.000 2.254 239 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 239 A CA 0.000 52.051 52.037 0.024 0.000 0.836 239 A CB 0.000 19.015 19.000 0.026 0.000 0.831 239 A HN 0.000 nan 8.150 nan 0.000 0.486