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_E 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 0.000 177.594 177.584 0.016 0.000 1.274 2 A CA 0.000 52.059 52.037 0.036 0.000 0.836 2 A CB 0.000 19.042 19.000 0.070 0.000 0.831 3 T N -1.324 113.255 114.554 0.042 0.000 2.788 3 T HA 0.595 4.945 4.350 -0.001 0.000 0.280 3 T C -1.841 172.792 174.700 -0.112 0.000 0.984 3 T CA -0.912 61.178 62.100 -0.016 0.000 0.972 3 T CB 0.540 69.446 68.868 0.064 0.000 1.039 3 T HN 0.268 nan 8.240 nan 0.000 0.530 4 P HA 0.113 nan 4.420 nan 0.000 0.237 4 P C 0.369 177.401 177.300 -0.447 0.000 1.178 4 P CA 0.845 63.686 63.100 -0.431 0.000 0.766 4 P CB -0.078 31.254 31.700 -0.612 0.000 0.876 5 H N -2.337 116.750 119.070 0.027 0.000 2.855 5 H HA 0.348 4.904 4.556 -0.000 0.000 0.259 5 H C 0.580 176.007 175.328 0.165 0.000 0.972 5 H CA -0.038 56.041 56.048 0.053 0.000 1.213 5 H CB 0.619 30.303 29.762 -0.130 0.000 1.451 5 H HN 0.015 nan 8.280 nan 0.000 0.484 6 I N 2.123 122.832 120.570 0.232 0.000 2.500 6 I HA 0.124 4.294 4.170 -0.001 0.000 0.286 6 I C -0.663 175.568 176.117 0.190 0.000 1.063 6 I CA -0.563 60.869 61.300 0.219 0.000 1.062 6 I CB 1.847 39.978 38.000 0.219 0.000 1.223 6 I HN 0.319 nan 8.210 nan 0.000 0.435 7 N N 5.113 123.885 118.700 0.120 0.000 2.920 7 N HA 0.579 5.318 4.740 -0.001 0.000 0.310 7 N C -0.396 175.165 175.510 0.085 0.000 1.384 7 N CA -0.481 52.627 53.050 0.097 0.000 1.083 7 N CB 0.836 39.349 38.487 0.044 0.000 1.389 7 N HN 0.536 nan 8.380 nan 0.000 0.521 8 A N 0.486 123.406 122.820 0.167 0.000 2.387 8 A HA 0.511 4.830 4.320 -0.001 0.000 0.303 8 A C -0.394 177.409 177.584 0.366 0.000 1.145 8 A CA -0.775 51.334 52.037 0.120 0.000 0.801 8 A CB 1.383 20.309 19.000 -0.123 0.000 1.342 8 A HN 0.319 nan 8.150 nan 0.000 0.440 9 E N 0.249 120.615 120.200 0.276 0.000 2.222 9 E HA 0.350 4.700 4.350 -0.001 0.000 0.272 9 E C -0.538 176.295 176.600 0.389 0.000 0.982 9 E CA -0.894 55.666 56.400 0.267 0.000 0.842 9 E CB 1.589 31.359 29.700 0.116 0.000 1.144 9 E HN 0.654 nan 8.360 nan 0.000 0.397 10 M N 0.794 120.513 119.600 0.198 0.000 2.250 10 M HA 0.134 4.613 4.480 -0.001 0.000 0.337 10 M C 0.918 177.330 176.300 0.185 0.000 1.161 10 M CA 1.518 56.918 55.300 0.166 0.000 1.088 10 M CB -0.157 32.431 32.600 -0.021 0.000 1.639 10 M HN 0.729 nan 8.290 nan 0.000 0.447 11 G N 2.969 111.905 108.800 0.226 0.000 2.258 11 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.233 11 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.233 11 G C 0.706 175.677 174.900 0.118 0.000 1.006 11 G CA 0.353 45.542 45.100 0.147 0.000 0.620 11 G HN 0.696 nan 8.290 nan 0.000 0.511 12 D N -0.003 120.466 120.400 0.115 0.000 2.224 12 D HA 0.165 4.805 4.640 -0.001 0.000 0.205 12 D C 0.800 176.916 176.300 -0.306 0.000 0.965 12 D CA 0.576 54.493 54.000 -0.137 0.000 0.852 12 D CB -0.054 40.575 40.800 -0.285 0.000 0.947 12 D HN 0.429 nan 8.370 nan 0.000 0.494 13 F N 0.351 120.327 119.950 0.044 0.000 2.422 13 F HA 0.510 5.037 4.527 -0.001 0.000 0.333 13 F C 0.953 176.786 175.800 0.056 0.000 1.095 13 F CA -1.275 56.734 58.000 0.015 0.000 1.038 13 F CB 1.054 40.040 39.000 -0.024 0.000 1.156 13 F HN -0.241 nan 8.300 nan 0.000 0.483 14 A N 1.806 124.763 122.820 0.229 0.000 2.409 14 A HA 0.064 4.384 4.320 -0.001 0.000 0.246 14 A C 1.306 178.989 177.584 0.166 0.000 1.099 14 A CA 0.061 52.196 52.037 0.163 0.000 0.789 14 A CB 0.026 19.102 19.000 0.125 0.000 1.053 14 A HN 0.857 nan 8.150 nan 0.000 0.503 15 D N -0.782 119.690 120.400 0.119 0.000 2.348 15 D HA -0.029 4.610 4.640 -0.001 0.000 0.216 15 D C 0.107 176.456 176.300 0.081 0.000 0.970 15 D CA 0.748 54.806 54.000 0.098 0.000 0.889 15 D CB -0.348 40.499 40.800 0.078 0.000 0.912 15 D HN 0.097 nan 8.370 nan 0.000 0.524 16 V N 1.000 120.963 119.914 0.083 0.000 2.540 16 V HA 0.359 4.479 4.120 -0.001 0.000 0.302 16 V C -0.289 175.849 176.094 0.073 0.000 1.035 16 V CA -0.957 61.382 62.300 0.064 0.000 0.873 16 V CB 2.396 34.249 31.823 0.050 0.000 0.992 16 V HN -0.090 nan 8.190 nan 0.000 0.428 17 V N 5.690 125.638 119.914 0.056 0.000 2.483 17 V HA 0.459 4.579 4.120 -0.001 0.000 0.297 17 V C -0.507 175.611 176.094 0.041 0.000 1.027 17 V CA -0.639 61.698 62.300 0.062 0.000 0.855 17 V CB 1.690 33.530 31.823 0.029 0.000 0.995 17 V HN 0.606 nan 8.190 nan 0.000 0.424 18 L N 5.759 127.002 121.223 0.033 0.000 2.349 18 L HA 0.539 4.879 4.340 -0.001 0.000 0.275 18 L C 0.091 176.979 176.870 0.030 0.000 1.115 18 L CA 0.625 55.474 54.840 0.015 0.000 0.820 18 L CB 0.852 42.896 42.059 -0.025 0.000 1.135 18 L HN 0.565 nan 8.230 nan 0.000 0.445 19 M N 6.040 125.664 119.600 0.040 0.000 2.090 19 M HA 0.373 4.853 4.480 -0.001 0.000 0.277 19 M C -2.562 173.719 176.300 -0.031 0.000 0.935 19 M CA -1.489 53.830 55.300 0.031 0.000 0.966 19 M CB 2.305 34.995 32.600 0.149 0.000 1.635 19 M HN 0.281 nan 8.290 nan 0.000 0.446 20 P HA 0.262 nan 4.420 nan 0.000 0.280 20 P C 0.396 177.312 177.300 -0.641 0.000 1.272 20 P CA -0.187 62.784 63.100 -0.215 0.000 0.819 20 P CB 1.223 32.875 31.700 -0.079 0.000 1.122 21 G N -0.156 108.292 108.800 -0.586 0.000 2.421 21 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.217 21 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.217 21 G C 0.312 175.045 174.900 -0.279 0.000 1.143 21 G CA 0.491 45.229 45.100 -0.603 0.000 0.784 21 G HN 0.543 nan 8.290 nan 0.000 0.541 22 D N 0.296 120.595 120.400 -0.169 0.000 2.313 22 D HA 0.250 4.890 4.640 -0.001 0.000 0.239 22 D C -1.009 175.252 176.300 -0.064 0.000 1.142 22 D CA -2.619 51.329 54.000 -0.086 0.000 0.847 22 D CB 2.049 42.816 40.800 -0.056 0.000 1.082 22 D HN -0.001 nan 8.370 nan 0.000 0.480 23 P HA -0.129 nan 4.420 nan 0.000 0.219 23 P C 1.587 178.932 177.300 0.074 0.000 1.146 23 P CA 0.804 63.905 63.100 0.003 0.000 0.808 23 P CB 0.392 32.084 31.700 -0.012 0.000 0.779 24 L N -0.882 120.366 121.223 0.043 0.000 2.217 24 L HA 0.007 4.346 4.340 -0.001 0.000 0.211 24 L C 3.029 179.944 176.870 0.075 0.000 1.107 24 L CA 0.890 55.764 54.840 0.057 0.000 0.783 24 L CB -0.679 41.389 42.059 0.015 0.000 0.919 24 L HN -0.074 nan 8.230 nan 0.000 0.442 25 R N 0.538 121.071 120.500 0.055 0.000 2.115 25 R HA -0.091 4.249 4.340 -0.001 0.000 0.226 25 R C 2.361 178.762 176.300 0.169 0.000 1.100 25 R CA 1.114 57.287 56.100 0.121 0.000 0.980 25 R CB -0.077 30.255 30.300 0.053 0.000 0.875 25 R HN 0.306 nan 8.270 nan 0.000 0.445 26 A N 1.351 124.237 122.820 0.110 0.000 1.902 26 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 26 A C 2.047 179.650 177.584 0.032 0.000 1.181 26 A CA 1.590 53.703 52.037 0.126 0.000 0.623 26 A CB -0.447 18.666 19.000 0.187 0.000 0.818 26 A HN 0.340 nan 8.150 nan 0.000 0.443 27 K N -1.121 119.310 120.400 0.051 0.000 2.009 27 K HA -0.213 4.107 4.320 -0.001 0.000 0.210 27 K C 1.847 178.293 176.600 -0.256 0.000 1.049 27 K CA 1.937 58.034 56.287 -0.318 0.000 0.929 27 K CB -0.423 32.078 32.500 0.001 0.000 0.714 27 K HN 0.457 nan 8.250 nan 0.000 0.440 28 F N 1.406 121.269 119.950 -0.146 0.000 2.091 28 F HA -0.239 4.288 4.527 -0.001 0.000 0.299 28 F C 1.753 177.530 175.800 -0.038 0.000 1.103 28 F CA 1.684 59.629 58.000 -0.093 0.000 1.228 28 F CB -0.188 38.783 39.000 -0.047 0.000 0.984 28 F HN 0.006 nan 8.300 nan 0.000 0.477 29 I N 0.637 121.036 120.570 -0.285 0.000 2.179 29 I HA -0.306 3.864 4.170 -0.001 0.000 0.242 29 I C 2.812 178.815 176.117 -0.190 0.000 1.088 29 I CA 1.289 62.446 61.300 -0.238 0.000 1.357 29 I CB -0.998 36.971 38.000 -0.052 0.000 1.051 29 I HN 0.317 nan 8.210 nan 0.000 0.409 30 A N 0.430 123.080 122.820 -0.283 0.000 1.883 30 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 30 A C 2.215 179.624 177.584 -0.292 0.000 1.186 30 A CA 1.898 53.749 52.037 -0.309 0.000 0.624 30 A CB -0.680 17.914 19.000 -0.677 0.000 0.822 30 A HN 0.461 nan 8.150 nan 0.000 0.444 31 E N -1.224 118.755 120.200 -0.369 0.000 2.153 31 E HA -0.107 4.243 4.350 -0.001 0.000 0.194 31 E C 1.800 178.224 176.600 -0.294 0.000 0.988 31 E CA 1.545 57.777 56.400 -0.281 0.000 0.811 31 E CB -0.130 29.430 29.700 -0.234 0.000 0.746 31 E HN 0.617 nan 8.360 nan 0.000 0.466 32 T N -0.729 113.558 114.554 -0.444 0.000 3.039 32 T HA 0.075 4.425 4.350 -0.001 0.000 0.250 32 T C 0.950 175.214 174.700 -0.725 0.000 1.052 32 T CA 0.465 62.170 62.100 -0.659 0.000 1.125 32 T CB 0.120 68.335 68.868 -1.088 0.000 0.908 32 T HN 0.068 nan 8.240 nan 0.000 0.473 33 F N 0.248 120.064 119.950 -0.222 0.000 2.746 33 F HA 0.486 5.012 4.527 -0.000 0.000 0.313 33 F C 0.397 176.217 175.800 0.033 0.000 1.095 33 F CA -0.329 57.626 58.000 -0.075 0.000 1.224 33 F CB 0.531 39.454 39.000 -0.129 0.000 1.060 33 F HN -0.066 nan 8.300 nan 0.000 0.584 34 L N 0.218 121.500 121.223 0.099 0.000 2.330 34 L HA 0.569 4.909 4.340 -0.001 0.000 0.271 34 L C -0.671 176.216 176.870 0.027 0.000 1.013 34 L CA -1.083 53.816 54.840 0.099 0.000 0.816 34 L CB 1.574 43.674 42.059 0.069 0.000 1.287 34 L HN -0.152 nan 8.230 nan 0.000 0.435 35 Q N -0.068 119.753 119.800 0.035 0.000 2.241 35 Q HA 0.312 4.652 4.340 -0.001 0.000 0.262 35 Q C -0.890 175.118 176.000 0.012 0.000 1.014 35 Q CA -0.504 55.303 55.803 0.006 0.000 0.885 35 Q CB 1.102 29.840 28.738 -0.001 0.000 1.311 35 Q HN 0.440 nan 8.270 nan 0.000 0.461 36 D N -0.448 119.953 120.400 0.003 0.000 2.689 36 D HA -0.145 4.495 4.640 -0.001 0.000 0.237 36 D C -1.025 175.286 176.300 0.019 0.000 1.148 36 D CA 0.421 54.425 54.000 0.008 0.000 0.656 36 D CB -1.337 39.468 40.800 0.009 0.000 1.050 36 D HN 0.153 nan 8.370 nan 0.000 0.426 37 V N 0.716 120.642 119.914 0.019 0.000 2.614 37 V HA 0.246 4.366 4.120 -0.001 0.000 0.291 37 V C 1.153 177.288 176.094 0.069 0.000 1.049 37 V CA 0.011 62.339 62.300 0.047 0.000 1.038 37 V CB 1.322 33.156 31.823 0.019 0.000 0.980 37 V HN 0.232 nan 8.190 nan 0.000 0.481 38 R N 3.159 123.710 120.500 0.086 0.000 2.686 38 R HA 0.626 4.966 4.340 -0.001 0.000 0.286 38 R C -0.527 175.826 176.300 0.088 0.000 0.969 38 R CA -0.827 55.313 56.100 0.068 0.000 0.898 38 R CB 2.005 32.305 30.300 -0.001 0.000 1.183 38 R HN 0.668 nan 8.270 nan 0.000 0.456 39 E N 2.073 122.299 120.200 0.043 0.000 2.290 39 E HA 0.078 4.428 4.350 -0.001 0.000 0.277 39 E C 0.385 176.823 176.600 -0.270 0.000 1.035 39 E CA -0.431 55.832 56.400 -0.228 0.000 0.873 39 E CB 1.227 30.807 29.700 -0.199 0.000 1.029 39 E HN 0.616 nan 8.360 nan 0.000 0.419 40 V N 1.265 120.937 119.914 -0.404 0.000 3.556 40 V HA 0.351 4.471 4.120 -0.001 0.000 0.287 40 V C 0.253 176.148 176.094 -0.331 0.000 1.422 40 V CA -0.318 61.751 62.300 -0.384 0.000 1.038 40 V CB 0.109 31.572 31.823 -0.600 0.000 0.850 40 V HN 0.602 nan 8.190 nan 0.000 0.437 41 N N 1.385 119.895 118.700 -0.316 0.000 2.308 41 N HA 0.347 5.087 4.740 -0.001 0.000 0.283 41 N C -0.825 174.576 175.510 -0.182 0.000 1.105 41 N CA 0.381 53.329 53.050 -0.171 0.000 0.840 41 N CB 2.137 40.588 38.487 -0.060 0.000 1.633 41 N HN 0.540 nan 8.380 nan 0.000 0.476 42 N N 1.012 119.656 118.700 -0.094 0.000 2.110 42 N HA 0.052 4.791 4.740 -0.001 0.000 0.230 42 N C -0.793 174.710 175.510 -0.012 0.000 1.353 42 N CA -0.293 52.713 53.050 -0.073 0.000 0.807 42 N CB 0.638 39.077 38.487 -0.079 0.000 1.244 42 N HN 0.014 nan 8.380 nan 0.000 0.504 43 V N 2.243 122.169 119.914 0.021 0.000 2.694 43 V HA 0.003 4.123 4.120 -0.001 0.000 0.306 43 V C 1.189 177.333 176.094 0.084 0.000 1.054 43 V CA 0.509 62.842 62.300 0.055 0.000 1.161 43 V CB 0.017 31.886 31.823 0.076 0.000 0.916 43 V HN 0.512 nan 8.190 nan 0.000 0.490 44 R N 2.661 123.204 120.500 0.073 0.000 3.946 44 R HA -0.235 4.105 4.340 -0.001 0.000 0.329 44 R C 1.278 177.616 176.300 0.063 0.000 1.209 44 R CA 0.745 56.896 56.100 0.085 0.000 0.909 44 R CB -1.851 28.539 30.300 0.150 0.000 1.355 44 R HN 1.557 nan 8.270 nan 0.000 0.539 45 G N -0.331 108.490 108.800 0.034 0.000 2.162 45 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.260 45 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.260 45 G C 0.121 175.017 174.900 -0.007 0.000 0.976 45 G CA 0.446 45.554 45.100 0.014 0.000 0.655 45 G HN 0.249 nan 8.290 nan 0.000 0.533 46 M N 2.068 121.660 119.600 -0.014 0.000 3.213 46 M HA 0.527 5.007 4.480 -0.001 0.000 0.275 46 M C 0.714 176.931 176.300 -0.138 0.000 1.424 46 M CA -0.869 54.370 55.300 -0.101 0.000 1.561 46 M CB -0.497 31.989 32.600 -0.189 0.000 1.109 46 M HN 0.172 nan 8.290 nan 0.000 0.552 47 L N 2.509 123.665 121.223 -0.111 0.000 2.540 47 L HA 0.326 4.666 4.340 -0.001 0.000 0.276 47 L C 0.895 177.602 176.870 -0.271 0.000 1.212 47 L CA -0.089 54.630 54.840 -0.202 0.000 0.893 47 L CB -0.315 41.727 42.059 -0.028 0.000 1.138 47 L HN 0.713 nan 8.230 nan 0.000 0.491 48 G N 2.953 111.445 108.800 -0.514 0.000 2.571 48 G HA2 0.745 4.705 3.960 -0.001 0.000 0.304 48 G HA3 0.745 4.705 3.960 -0.001 0.000 0.304 48 G C -1.476 172.972 174.900 -0.753 0.000 1.314 48 G CA -0.370 44.517 45.100 -0.355 0.000 0.975 48 G HN 0.321 nan 8.290 nan 0.000 0.485 49 F N -0.446 119.480 119.950 -0.041 0.000 2.613 49 F HA 0.696 5.223 4.527 -0.001 0.000 0.310 49 F C 0.175 175.929 175.800 -0.077 0.000 1.085 49 F CA -0.731 57.225 58.000 -0.073 0.000 0.945 49 F CB 3.023 42.001 39.000 -0.036 0.000 1.298 49 F HN 0.376 nan 8.300 nan 0.000 0.455 50 T N 0.711 115.316 114.554 0.085 0.000 2.886 50 T HA 0.779 5.128 4.350 -0.001 0.000 0.292 50 T C -0.205 174.534 174.700 0.065 0.000 1.012 50 T CA -0.751 61.375 62.100 0.044 0.000 0.982 50 T CB 1.896 70.726 68.868 -0.063 0.000 1.018 50 T HN 0.997 nan 8.240 nan 0.000 0.451 51 G N 1.226 110.068 108.800 0.070 0.000 2.772 51 G HA2 0.738 4.698 3.960 -0.001 0.000 0.284 51 G HA3 0.738 4.698 3.960 -0.001 0.000 0.284 51 G C -1.000 173.943 174.900 0.071 0.000 1.217 51 G CA -0.399 44.736 45.100 0.059 0.000 0.831 51 G HN 0.896 nan 8.290 nan 0.000 0.523 52 T N -2.644 111.956 114.554 0.075 0.000 2.893 52 T HA 0.646 4.996 4.350 -0.001 0.000 0.291 52 T C -1.590 173.202 174.700 0.154 0.000 1.028 52 T CA -0.555 61.602 62.100 0.095 0.000 0.995 52 T CB 2.127 71.027 68.868 0.053 0.000 1.051 52 T HN 0.762 nan 8.240 nan 0.000 0.470 53 Y N 1.998 122.313 120.300 0.026 0.000 2.328 53 Y HA 0.414 4.964 4.550 -0.001 0.000 0.333 53 Y C 0.554 176.469 175.900 0.025 0.000 0.958 53 Y CA -0.719 57.400 58.100 0.031 0.000 1.167 53 Y CB 0.887 39.367 38.460 0.032 0.000 1.151 53 Y HN 0.948 nan 8.280 nan 0.000 0.470 54 K N 4.846 124.975 120.400 -0.452 0.000 3.071 54 K HA -0.275 4.045 4.320 -0.001 0.000 0.262 54 K C 0.903 177.418 176.600 -0.142 0.000 0.977 54 K CA 1.018 57.089 56.287 -0.360 0.000 0.721 54 K CB -1.642 30.544 32.500 -0.523 0.000 1.293 54 K HN 1.268 nan 8.250 nan 0.000 0.475 55 G N -0.209 108.550 108.800 -0.068 0.000 2.217 55 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.246 55 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.246 55 G C 0.007 174.917 174.900 0.016 0.000 0.990 55 G CA 0.317 45.405 45.100 -0.020 0.000 0.627 55 G HN 0.317 nan 8.290 nan 0.000 0.522 56 R N 1.128 121.654 120.500 0.044 0.000 2.265 56 R HA 0.423 4.762 4.340 -0.001 0.000 0.319 56 R C 0.238 176.594 176.300 0.092 0.000 1.006 56 R CA -0.598 55.547 56.100 0.074 0.000 0.880 56 R CB 0.709 31.070 30.300 0.101 0.000 1.077 56 R HN 0.285 nan 8.270 nan 0.000 0.454 57 K N 4.953 125.398 120.400 0.074 0.000 2.447 57 K HA 0.102 4.421 4.320 -0.001 0.000 0.281 57 K C -0.500 176.154 176.600 0.089 0.000 1.031 57 K CA 0.190 56.522 56.287 0.076 0.000 1.019 57 K CB 0.431 32.970 32.500 0.065 0.000 0.918 57 K HN 0.398 nan 8.250 nan 0.000 0.476 58 I N 2.179 122.805 120.570 0.094 0.000 2.769 58 I HA 0.183 4.352 4.170 -0.001 0.000 0.298 58 I C -0.464 175.713 176.117 0.100 0.000 1.128 58 I CA -0.632 60.722 61.300 0.091 0.000 1.031 58 I CB 2.233 40.280 38.000 0.079 0.000 1.235 58 I HN 0.588 nan 8.210 nan 0.000 0.423 59 S N 3.094 118.867 115.700 0.121 0.000 2.607 59 S HA 0.748 5.218 4.470 -0.001 0.000 0.303 59 S C -0.860 173.829 174.600 0.148 0.000 1.086 59 S CA -0.624 57.675 58.200 0.165 0.000 0.995 59 S CB 2.891 66.272 63.200 0.301 0.000 1.084 59 S HN 0.428 nan 8.310 nan 0.000 0.507 60 V N 3.549 123.573 119.914 0.184 0.000 2.668 60 V HA 0.773 4.893 4.120 -0.001 0.000 0.304 60 V C -1.372 174.845 176.094 0.205 0.000 1.071 60 V CA -0.483 61.910 62.300 0.155 0.000 0.894 60 V CB 1.622 33.512 31.823 0.111 0.000 1.008 60 V HN 0.953 nan 8.190 nan 0.000 0.425 61 M N 5.485 125.151 119.600 0.110 0.000 2.371 61 M HA 0.720 5.199 4.480 -0.001 0.000 0.287 61 M C 0.066 176.323 176.300 -0.072 0.000 1.149 61 M CA -0.202 55.124 55.300 0.043 0.000 0.929 61 M CB 2.056 34.677 32.600 0.035 0.000 1.683 61 M HN 0.866 nan 8.290 nan 0.000 0.470 62 G N 2.159 110.879 108.800 -0.134 0.000 2.554 62 G HA2 0.150 4.110 3.960 -0.001 0.000 0.238 62 G HA3 0.150 4.110 3.960 -0.001 0.000 0.238 62 G C 0.238 174.912 174.900 -0.376 0.000 1.259 62 G CA -0.115 44.834 45.100 -0.251 0.000 0.843 62 G HN 1.019 nan 8.290 nan 0.000 0.582 63 H N 0.639 119.578 119.070 -0.217 0.000 2.893 63 H HA 0.381 4.936 4.556 -0.001 0.000 0.270 63 H C 1.076 176.390 175.328 -0.024 0.000 1.095 63 H CA -0.071 55.859 56.048 -0.197 0.000 1.186 63 H CB 0.307 30.058 29.762 -0.019 0.000 1.562 63 H HN 1.208 nan 8.280 nan 0.000 0.536 64 G N 1.890 110.735 108.800 0.075 0.000 2.828 64 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.463 64 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.463 64 G C -0.464 174.593 174.900 0.262 0.000 1.394 64 G CA -0.188 45.008 45.100 0.161 0.000 0.862 64 G HN 0.275 nan 8.290 nan 0.000 0.540 65 M N 1.207 120.903 119.600 0.159 0.000 2.188 65 M HA 0.544 5.023 4.480 -0.001 0.000 0.357 65 M C 0.810 177.179 176.300 0.114 0.000 1.204 65 M CA 0.763 56.147 55.300 0.140 0.000 1.095 65 M CB 0.971 33.619 32.600 0.079 0.000 1.604 65 M HN 2.518 nan 8.290 nan 0.000 0.464 66 G N 2.091 110.947 108.800 0.094 0.000 2.663 66 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.686 66 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.686 66 G C 0.151 175.045 174.900 -0.009 0.000 1.246 66 G CA -0.852 44.274 45.100 0.044 0.000 0.795 66 G HN 0.788 nan 8.290 nan 0.000 0.627 67 I N 1.140 121.690 120.570 -0.034 0.000 2.163 67 I HA -0.126 4.044 4.170 -0.001 0.000 0.243 67 I C 0.154 176.239 176.117 -0.053 0.000 1.085 67 I CA 2.045 63.305 61.300 -0.067 0.000 1.347 67 I CB -0.709 37.251 38.000 -0.065 0.000 1.044 67 I HN 0.428 nan 8.210 nan 0.000 0.408 68 P HA -0.144 nan 4.420 nan 0.000 0.217 68 P C 1.889 179.156 177.300 -0.055 0.000 1.150 68 P CA 1.392 64.469 63.100 -0.040 0.000 0.832 68 P CB 0.060 31.748 31.700 -0.021 0.000 0.787 69 S N -0.620 115.075 115.700 -0.009 0.000 2.345 69 S HA -0.169 4.300 4.470 -0.001 0.000 0.220 69 S C 2.111 176.757 174.600 0.076 0.000 1.031 69 S CA 1.678 59.898 58.200 0.035 0.000 0.996 69 S CB -1.274 62.010 63.200 0.141 0.000 0.882 69 S HN 0.354 nan 8.310 nan 0.000 0.445 70 C N 0.936 120.262 119.300 0.042 0.000 2.446 70 C HA 0.197 4.656 4.460 -0.001 0.000 0.279 70 C C 2.707 177.677 174.990 -0.033 0.000 1.366 70 C CA 0.598 59.616 59.018 0.001 0.000 1.763 70 C CB -1.696 25.788 27.740 -0.428 0.000 1.929 70 C HN 0.479 nan 8.230 nan 0.000 0.509 71 S N 1.655 117.310 115.700 -0.074 0.000 2.382 71 S HA -0.042 4.428 4.470 -0.001 0.000 0.228 71 S C 1.667 176.196 174.600 -0.118 0.000 1.027 71 S CA 1.773 59.930 58.200 -0.072 0.000 0.991 71 S CB -0.414 62.752 63.200 -0.057 0.000 0.823 71 S HN 0.716 nan 8.310 nan 0.000 0.469 72 I N 0.010 120.444 120.570 -0.225 0.000 2.202 72 I HA -0.180 3.990 4.170 -0.001 0.000 0.242 72 I C 1.985 177.877 176.117 -0.374 0.000 1.091 72 I CA 1.309 62.362 61.300 -0.411 0.000 1.368 72 I CB -0.310 37.234 38.000 -0.761 0.000 1.058 72 I HN 0.243 nan 8.210 nan 0.000 0.410 73 Y N 0.532 120.746 120.300 -0.144 0.000 2.242 73 Y HA -0.174 4.376 4.550 -0.001 0.000 0.291 73 Y C 2.569 178.400 175.900 -0.114 0.000 1.137 73 Y CA 1.149 59.185 58.100 -0.107 0.000 1.181 73 Y CB -0.930 37.498 38.460 -0.053 0.000 0.989 73 Y HN 0.114 nan 8.280 nan 0.000 0.527 74 A N 0.156 123.004 122.820 0.047 0.000 1.898 74 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 74 A C 2.347 179.896 177.584 -0.058 0.000 1.181 74 A CA 1.610 53.648 52.037 0.001 0.000 0.620 74 A CB -0.511 18.495 19.000 0.009 0.000 0.819 74 A HN 0.212 nan 8.150 nan 0.000 0.442 75 K N 0.384 120.710 120.400 -0.124 0.000 2.009 75 K HA -0.194 4.126 4.320 -0.001 0.000 0.210 75 K C 1.790 178.217 176.600 -0.289 0.000 1.049 75 K CA 2.118 58.210 56.287 -0.325 0.000 0.929 75 K CB -0.427 31.824 32.500 -0.415 0.000 0.714 75 K HN 0.663 nan 8.250 nan 0.000 0.440 76 E N 0.593 120.697 120.200 -0.159 0.000 2.077 76 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 76 E C 2.275 178.923 176.600 0.079 0.000 0.989 76 E CA 1.093 57.474 56.400 -0.031 0.000 0.800 76 E CB -0.129 29.614 29.700 0.071 0.000 0.746 76 E HN 0.260 nan 8.360 nan 0.000 0.452 77 L N 0.685 121.906 121.223 -0.003 0.000 2.042 77 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 77 L C 2.460 179.345 176.870 0.026 0.000 1.076 77 L CA 1.046 55.857 54.840 -0.048 0.000 0.749 77 L CB -0.397 41.521 42.059 -0.235 0.000 0.893 77 L HN 0.163 nan 8.230 nan 0.000 0.432 78 I N -0.404 120.152 120.570 -0.023 0.000 2.142 78 I HA -0.277 3.893 4.170 -0.001 0.000 0.240 78 I C 2.712 178.818 176.117 -0.019 0.000 1.078 78 I CA 2.046 63.343 61.300 -0.004 0.000 1.343 78 I CB -0.591 37.415 38.000 0.010 0.000 1.046 78 I HN 0.405 nan 8.210 nan 0.000 0.405 79 T N -2.937 111.555 114.554 -0.104 0.000 2.978 79 T HA -0.020 4.329 4.350 -0.001 0.000 0.262 79 T C 1.311 175.948 174.700 -0.104 0.000 1.063 79 T CA 0.926 62.961 62.100 -0.108 0.000 1.140 79 T CB -0.128 68.612 68.868 -0.213 0.000 0.886 79 T HN 0.172 nan 8.240 nan 0.000 0.470 80 D N -0.108 120.219 120.400 -0.121 0.000 2.388 80 D HA 0.231 4.871 4.640 -0.001 0.000 0.208 80 D C 0.605 176.564 176.300 -0.568 0.000 1.035 80 D CA 0.300 54.109 54.000 -0.319 0.000 0.875 80 D CB 0.050 40.633 40.800 -0.362 0.000 0.984 80 D HN 0.485 nan 8.370 nan 0.000 0.508 81 F N -0.240 119.704 119.950 -0.009 0.000 2.688 81 F HA 0.329 4.855 4.527 -0.001 0.000 0.310 81 F C 1.549 177.376 175.800 0.045 0.000 1.098 81 F CA -0.192 57.837 58.000 0.048 0.000 1.228 81 F CB 0.871 39.912 39.000 0.068 0.000 1.042 81 F HN -0.043 nan 8.300 nan 0.000 0.557 82 G N 1.290 110.157 108.800 0.110 0.000 2.179 82 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.257 82 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.257 82 G C 0.134 175.091 174.900 0.095 0.000 1.010 82 G CA 0.160 45.310 45.100 0.085 0.000 0.736 82 G HN 0.157 nan 8.290 nan 0.000 0.513 83 V N -0.080 119.890 119.914 0.093 0.000 2.655 83 V HA 0.195 4.315 4.120 -0.001 0.000 0.300 83 V C 1.539 177.669 176.094 0.060 0.000 1.044 83 V CA 1.133 63.476 62.300 0.070 0.000 1.095 83 V CB 1.442 33.277 31.823 0.020 0.000 0.952 83 V HN 0.457 nan 8.190 nan 0.000 0.485 84 K N 2.828 123.265 120.400 0.061 0.000 2.313 84 K HA 0.252 4.572 4.320 -0.001 0.000 0.197 84 K C 0.179 176.810 176.600 0.052 0.000 1.061 84 K CA 0.413 56.734 56.287 0.056 0.000 0.980 84 K CB 0.438 32.970 32.500 0.054 0.000 0.888 84 K HN 0.492 nan 8.250 nan 0.000 0.502 85 K N 1.141 121.571 120.400 0.049 0.000 2.482 85 K HA 0.445 4.765 4.320 -0.001 0.000 0.251 85 K C -1.170 175.458 176.600 0.045 0.000 0.936 85 K CA -0.379 55.935 56.287 0.045 0.000 0.791 85 K CB 2.522 35.044 32.500 0.036 0.000 1.213 85 K HN -0.097 nan 8.250 nan 0.000 0.428 86 I N 4.318 124.920 120.570 0.054 0.000 2.406 86 I HA 0.404 4.574 4.170 -0.001 0.000 0.290 86 I C -0.527 175.630 176.117 0.067 0.000 0.999 86 I CA -0.817 60.516 61.300 0.056 0.000 1.124 86 I CB 1.518 39.555 38.000 0.062 0.000 1.289 86 I HN 0.413 nan 8.210 nan 0.000 0.441 87 I N 6.271 126.872 120.570 0.052 0.000 2.359 87 I HA 0.357 4.527 4.170 -0.001 0.000 0.284 87 I C 0.231 176.384 176.117 0.059 0.000 1.018 87 I CA -0.598 60.732 61.300 0.051 0.000 1.173 87 I CB 1.220 39.228 38.000 0.013 0.000 1.326 87 I HN 0.563 nan 8.210 nan 0.000 0.462 88 R N 6.340 126.891 120.500 0.084 0.000 2.442 88 R HA 0.375 4.714 4.340 -0.001 0.000 0.291 88 R C -0.710 175.634 176.300 0.074 0.000 1.069 88 R CA -0.274 55.891 56.100 0.108 0.000 1.022 88 R CB 0.864 31.226 30.300 0.102 0.000 0.976 88 R HN 0.531 nan 8.270 nan 0.000 0.443 89 V N 2.446 122.400 119.914 0.066 0.000 2.289 89 V HA 0.651 4.771 4.120 -0.001 0.000 0.272 89 V C 0.236 176.373 176.094 0.070 0.000 1.026 89 V CA -0.465 61.861 62.300 0.044 0.000 0.807 89 V CB 0.875 32.704 31.823 0.010 0.000 1.044 89 V HN 0.847 nan 8.190 nan 0.000 0.443 90 G N 2.975 111.823 108.800 0.079 0.000 2.932 90 G HA2 0.794 4.754 3.960 -0.001 0.000 0.283 90 G HA3 0.794 4.754 3.960 -0.001 0.000 0.283 90 G C -0.308 174.658 174.900 0.110 0.000 1.336 90 G CA -0.171 44.990 45.100 0.101 0.000 1.056 90 G HN 1.040 nan 8.290 nan 0.000 0.522 91 S N -2.434 113.343 115.700 0.128 0.000 2.739 91 S HA 0.785 5.255 4.470 -0.001 0.000 0.306 91 S C -0.076 174.557 174.600 0.054 0.000 1.115 91 S CA -0.208 58.059 58.200 0.112 0.000 0.985 91 S CB 1.091 64.441 63.200 0.249 0.000 1.133 91 S HN 1.829 nan 8.310 nan 0.000 0.541 92 C N -1.401 117.902 119.300 0.005 0.000 3.321 92 C HA 0.941 5.401 4.460 -0.001 0.000 0.329 92 C C 0.114 175.069 174.990 -0.058 0.000 1.394 92 C CA -0.415 58.596 59.018 -0.010 0.000 1.291 92 C CB 0.723 28.448 27.740 -0.025 0.000 1.606 92 C HN 1.274 nan 8.230 nan 0.000 0.463 93 G N 0.463 109.202 108.800 -0.102 0.000 2.372 93 G HA2 0.770 4.730 3.960 -0.001 0.000 0.323 93 G HA3 0.770 4.730 3.960 -0.001 0.000 0.323 93 G C -0.216 174.516 174.900 -0.281 0.000 1.152 93 G CA 0.110 45.088 45.100 -0.204 0.000 0.906 93 G HN 1.678 nan 8.290 nan 0.000 0.460 94 A N 1.243 123.818 122.820 -0.409 0.000 2.327 94 A HA 0.573 4.893 4.320 -0.001 0.000 0.283 94 A C 1.163 178.370 177.584 -0.628 0.000 1.127 94 A CA -0.041 51.697 52.037 -0.499 0.000 0.810 94 A CB 1.350 19.984 19.000 -0.610 0.000 1.066 94 A HN 1.603 nan 8.150 nan 0.000 0.492 95 V N -0.152 119.541 119.914 -0.369 0.000 3.635 95 V HA 0.299 4.419 4.120 -0.001 0.000 0.266 95 V C 0.660 176.702 176.094 -0.087 0.000 1.316 95 V CA 0.052 62.200 62.300 -0.253 0.000 1.060 95 V CB -0.745 30.987 31.823 -0.151 0.000 0.820 95 V HN 0.698 nan 8.190 nan 0.000 0.447 96 R N 0.778 121.239 120.500 -0.064 0.000 2.459 96 R HA 0.479 4.818 4.340 -0.001 0.000 0.281 96 R C 1.226 177.605 176.300 0.131 0.000 1.050 96 R CA 0.387 56.503 56.100 0.026 0.000 1.055 96 R CB 1.200 31.505 30.300 0.008 0.000 1.045 96 R HN 0.216 nan 8.270 nan 0.000 0.495 97 T N 0.597 115.207 114.554 0.094 0.000 2.867 97 T HA -0.135 4.215 4.350 -0.001 0.000 0.268 97 T C 0.970 175.707 174.700 0.062 0.000 1.057 97 T CA 1.546 63.690 62.100 0.074 0.000 1.136 97 T CB -0.170 68.706 68.868 0.013 0.000 0.874 97 T HN 0.705 nan 8.240 nan 0.000 0.466 98 D N 0.973 121.401 120.400 0.047 0.000 2.328 98 D HA 0.056 4.695 4.640 -0.001 0.000 0.226 98 D C 0.062 176.383 176.300 0.035 0.000 1.066 98 D CA -0.042 53.975 54.000 0.028 0.000 0.861 98 D CB -0.341 40.467 40.800 0.012 0.000 0.912 98 D HN 0.173 nan 8.370 nan 0.000 0.521 99 V N 0.802 120.756 119.914 0.066 0.000 2.417 99 V HA 0.353 4.473 4.120 -0.001 0.000 0.291 99 V C 0.059 176.214 176.094 0.102 0.000 1.024 99 V CA -0.801 61.523 62.300 0.041 0.000 0.861 99 V CB 1.901 33.714 31.823 -0.017 0.000 0.985 99 V HN -0.040 nan 8.190 nan 0.000 0.436 100 K N 3.512 123.947 120.400 0.058 0.000 2.340 100 K HA 0.611 4.931 4.320 -0.001 0.000 0.244 100 K C -0.554 176.067 176.600 0.036 0.000 0.973 100 K CA -0.962 55.373 56.287 0.081 0.000 0.828 100 K CB 2.423 34.941 32.500 0.030 0.000 1.226 100 K HN 0.453 nan 8.250 nan 0.000 0.437 101 L N 2.680 123.932 121.223 0.049 0.000 2.615 101 L HA -0.083 4.257 4.340 -0.001 0.000 0.284 101 L C 0.991 177.836 176.870 -0.042 0.000 1.237 101 L CA 0.802 55.643 54.840 0.001 0.000 0.905 101 L CB -0.200 41.878 42.059 0.031 0.000 1.149 101 L HN 0.683 nan 8.230 nan 0.000 0.499 102 R N -0.192 120.232 120.500 -0.126 0.000 3.840 102 R HA -0.150 4.190 4.340 -0.001 0.000 0.464 102 R C -0.312 175.900 176.300 -0.146 0.000 0.986 102 R CA 0.720 56.713 56.100 -0.178 0.000 1.305 102 R CB -1.354 28.910 30.300 -0.061 0.000 1.950 102 R HN 0.669 nan 8.270 nan 0.000 0.526 103 D N 0.655 120.990 120.400 -0.109 0.000 2.423 103 D HA 0.214 4.854 4.640 -0.001 0.000 0.238 103 D C 0.131 176.361 176.300 -0.117 0.000 1.142 103 D CA 0.248 54.197 54.000 -0.085 0.000 0.884 103 D CB 0.876 41.642 40.800 -0.056 0.000 1.199 103 D HN -0.123 nan 8.370 nan 0.000 0.438 104 V N 2.177 122.040 119.914 -0.085 0.000 2.427 104 V HA 0.439 4.559 4.120 -0.001 0.000 0.286 104 V C 0.197 176.258 176.094 -0.055 0.000 1.034 104 V CA -0.670 61.580 62.300 -0.083 0.000 0.893 104 V CB 1.592 33.377 31.823 -0.063 0.000 0.982 104 V HN 0.402 nan 8.190 nan 0.000 0.452 105 V N 3.262 123.146 119.914 -0.050 0.000 2.823 105 V HA 0.714 4.834 4.120 -0.001 0.000 0.312 105 V C -0.751 175.337 176.094 -0.011 0.000 1.072 105 V CA -0.800 61.484 62.300 -0.027 0.000 0.937 105 V CB 2.114 33.921 31.823 -0.026 0.000 1.013 105 V HN 0.652 nan 8.190 nan 0.000 0.430 106 I N 2.971 123.542 120.570 0.002 0.000 2.389 106 I HA 0.594 4.764 4.170 -0.001 0.000 0.288 106 I C 0.842 176.984 176.117 0.042 0.000 0.999 106 I CA -0.487 60.822 61.300 0.015 0.000 1.129 106 I CB 1.967 39.966 38.000 -0.002 0.000 1.288 106 I HN 0.932 nan 8.210 nan 0.000 0.444 107 G N 5.846 114.696 108.800 0.082 0.000 2.977 107 G HA2 0.202 4.161 3.960 -0.001 0.000 0.306 107 G HA3 0.202 4.161 3.960 -0.001 0.000 0.306 107 G C 0.732 175.727 174.900 0.158 0.000 0.885 107 G CA -0.398 44.782 45.100 0.134 0.000 1.649 107 G HN 0.768 nan 8.290 nan 0.000 0.514 108 M N 2.215 121.859 119.600 0.073 0.000 2.213 108 M HA 0.086 4.566 4.480 -0.001 0.000 0.263 108 M C 1.147 177.451 176.300 0.007 0.000 1.062 108 M CA 1.546 56.856 55.300 0.018 0.000 1.105 108 M CB 0.184 32.797 32.600 0.021 0.000 1.385 108 M HN 0.412 nan 8.290 nan 0.000 0.417 109 G N -0.703 108.149 108.800 0.087 0.000 2.658 109 G HA2 0.714 4.673 3.960 -0.001 0.000 0.292 109 G HA3 0.714 4.673 3.960 -0.001 0.000 0.292 109 G C -2.019 173.000 174.900 0.198 0.000 1.320 109 G CA -0.368 44.799 45.100 0.111 0.000 0.933 109 G HN 0.343 nan 8.290 nan 0.000 0.476 110 A N -0.216 122.711 122.820 0.178 0.000 2.446 110 A HA 0.583 4.903 4.320 -0.001 0.000 0.282 110 A C 0.013 177.571 177.584 -0.043 0.000 1.102 110 A CA -0.538 51.531 52.037 0.053 0.000 0.737 110 A CB 0.261 19.231 19.000 -0.051 0.000 1.212 110 A HN 0.966 nan 8.150 nan 0.000 0.434 111 C N 0.701 119.950 119.300 -0.084 0.000 2.705 111 C HA 0.836 5.296 4.460 -0.001 0.000 0.365 111 C C 1.143 175.815 174.990 -0.530 0.000 1.353 111 C CA 0.148 59.047 59.018 -0.198 0.000 2.339 111 C CB 0.894 28.616 27.740 -0.030 0.000 2.576 111 C HN 0.964 nan 8.230 nan 0.000 0.716 112 T N -0.632 113.543 114.554 -0.632 0.000 2.886 112 T HA 0.340 4.690 4.350 -0.001 0.000 0.330 112 T C -0.721 173.666 174.700 -0.522 0.000 1.488 112 T CA -0.376 61.252 62.100 -0.786 0.000 1.054 112 T CB 1.131 69.776 68.868 -0.373 0.000 1.348 112 T HN 0.784 nan 8.240 nan 0.000 0.489 113 D N 1.072 121.250 120.400 -0.369 0.000 2.368 113 D HA 0.259 4.899 4.640 -0.001 0.000 0.218 113 D C 0.735 177.018 176.300 -0.027 0.000 1.112 113 D CA -0.217 53.767 54.000 -0.026 0.000 0.834 113 D CB 0.298 41.216 40.800 0.196 0.000 0.953 113 D HN 0.299 nan 8.370 nan 0.000 0.505 114 S N -0.030 115.623 115.700 -0.077 0.000 2.603 114 S HA 0.211 4.681 4.470 -0.001 0.000 0.268 114 S C 0.831 175.412 174.600 -0.031 0.000 1.317 114 S CA -0.573 57.600 58.200 -0.044 0.000 1.012 114 S CB 1.358 64.520 63.200 -0.063 0.000 0.926 114 S HN 0.101 nan 8.310 nan 0.000 0.539 115 K N 1.837 122.227 120.400 -0.016 0.000 2.404 115 K HA 0.105 4.425 4.320 -0.001 0.000 0.194 115 K C 1.585 178.179 176.600 -0.011 0.000 1.023 115 K CA 0.489 56.771 56.287 -0.009 0.000 1.094 115 K CB -0.131 32.367 32.500 -0.004 0.000 0.841 115 K HN 0.629 nan 8.250 nan 0.000 0.523 116 V N -2.023 117.879 119.914 -0.020 0.000 2.427 116 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 116 V C 1.294 177.373 176.094 -0.025 0.000 1.051 116 V CA 1.716 64.002 62.300 -0.023 0.000 1.048 116 V CB -0.646 31.158 31.823 -0.032 0.000 0.666 116 V HN 0.281 nan 8.190 nan 0.000 0.456 117 N N 0.257 118.946 118.700 -0.019 0.000 2.331 117 N HA -0.022 4.718 4.740 -0.001 0.000 0.180 117 N C 2.035 177.574 175.510 0.048 0.000 1.019 117 N CA 0.894 53.932 53.050 -0.019 0.000 0.881 117 N CB -0.198 38.309 38.487 0.033 0.000 0.972 117 N HN 0.473 nan 8.380 nan 0.000 0.435 118 R N 0.606 121.138 120.500 0.053 0.000 2.096 118 R HA -0.021 4.318 4.340 -0.001 0.000 0.235 118 R C 2.053 178.372 176.300 0.031 0.000 1.127 118 R CA 1.163 57.300 56.100 0.062 0.000 0.968 118 R CB -0.145 30.172 30.300 0.029 0.000 0.861 118 R HN 0.308 nan 8.270 nan 0.000 0.440 119 M N -0.375 119.230 119.600 0.008 0.000 2.229 119 M HA -0.141 4.339 4.480 -0.001 0.000 0.264 119 M C 2.065 178.361 176.300 -0.006 0.000 1.063 119 M CA 1.604 56.900 55.300 -0.008 0.000 1.114 119 M CB -0.147 32.444 32.600 -0.014 0.000 1.387 119 M HN 0.086 nan 8.290 nan 0.000 0.420 120 R N -1.063 119.437 120.500 0.001 0.000 2.153 120 R HA -0.039 4.301 4.340 -0.001 0.000 0.218 120 R C 0.601 176.965 176.300 0.106 0.000 1.072 120 R CA 0.796 56.894 56.100 -0.003 0.000 0.990 120 R CB 0.184 30.429 30.300 -0.090 0.000 0.889 120 R HN 0.168 nan 8.270 nan 0.000 0.452 121 F N 1.157 121.056 119.950 -0.085 0.000 2.881 121 F HA 0.270 4.797 4.527 -0.001 0.000 0.343 121 F C -0.318 175.454 175.800 -0.048 0.000 1.233 121 F CA -0.756 57.225 58.000 -0.030 0.000 1.262 121 F CB 0.093 39.121 39.000 0.046 0.000 0.980 121 F HN -0.185 nan 8.300 nan 0.000 0.506 122 K N 0.968 121.306 120.400 -0.102 0.000 3.035 122 K HA -0.313 4.007 4.320 -0.001 0.000 0.262 122 K C 0.184 176.513 176.600 -0.451 0.000 1.024 122 K CA 1.121 57.257 56.287 -0.252 0.000 0.748 122 K CB -1.306 31.032 32.500 -0.271 0.000 1.247 122 K HN 0.519 nan 8.250 nan 0.000 0.482 123 D N -1.209 119.060 120.400 -0.219 0.000 3.012 123 D HA -0.170 4.470 4.640 -0.001 0.000 0.222 123 D C -0.189 176.015 176.300 -0.160 0.000 1.167 123 D CA 1.874 55.768 54.000 -0.177 0.000 0.854 123 D CB -0.738 39.958 40.800 -0.174 0.000 1.107 123 D HN 0.746 nan 8.370 nan 0.000 0.421 124 H N -0.672 118.481 119.070 0.138 0.000 2.580 124 H HA 0.493 5.049 4.556 -0.000 0.000 0.324 124 H C -0.147 175.341 175.328 0.266 0.000 1.436 124 H CA -0.869 55.288 56.048 0.181 0.000 1.464 124 H CB 0.577 30.425 29.762 0.143 0.000 1.752 124 H HN -0.123 nan 8.280 nan 0.000 0.726 125 D N 0.742 121.371 120.400 0.383 0.000 2.380 125 D HA 0.052 4.692 4.640 -0.001 0.000 0.230 125 D C -1.022 175.404 176.300 0.210 0.000 1.154 125 D CA -0.048 54.086 54.000 0.223 0.000 0.859 125 D CB -0.124 40.741 40.800 0.109 0.000 1.045 125 D HN 0.315 nan 8.370 nan 0.000 0.495 126 Y N 1.794 122.044 120.300 -0.083 0.000 2.365 126 Y HA 0.388 4.938 4.550 -0.000 0.000 0.340 126 Y C 0.014 175.761 175.900 -0.256 0.000 1.016 126 Y CA -1.088 56.705 58.100 -0.511 0.000 1.196 126 Y CB 0.758 38.771 38.460 -0.745 0.000 1.167 126 Y HN 0.430 nan 8.280 nan 0.000 0.509 127 A N 6.023 128.313 122.820 -0.885 0.000 2.410 127 A HA 0.558 4.877 4.320 -0.001 0.000 0.292 127 A C 0.054 177.159 177.584 -0.798 0.000 1.232 127 A CA -0.098 51.579 52.037 -0.601 0.000 0.893 127 A CB -0.812 17.953 19.000 -0.392 0.000 1.131 127 A HN 0.974 nan 8.150 nan 0.000 0.530 128 A N 4.182 126.784 122.820 -0.363 0.000 2.457 128 A HA 0.527 4.846 4.320 -0.001 0.000 0.298 128 A C 0.277 177.886 177.584 0.042 0.000 1.288 128 A CA -0.265 51.749 52.037 -0.038 0.000 0.956 128 A CB -0.813 18.317 19.000 0.217 0.000 1.135 128 A HN 1.154 nan 8.150 nan 0.000 0.535 129 I N -0.316 120.148 120.570 -0.176 0.000 2.693 129 I HA 0.845 5.014 4.170 -0.001 0.000 0.303 129 I C 0.404 176.030 176.117 -0.819 0.000 1.025 129 I CA -1.127 59.956 61.300 -0.361 0.000 1.086 129 I CB 1.982 39.838 38.000 -0.239 0.000 1.268 129 I HN 0.482 nan 8.210 nan 0.000 0.440 130 A N 2.784 125.046 122.820 -0.930 0.000 2.327 130 A HA 0.183 4.503 4.320 -0.001 0.000 0.255 130 A C -0.266 177.121 177.584 -0.328 0.000 1.099 130 A CA -0.129 51.428 52.037 -0.801 0.000 0.801 130 A CB 0.101 18.835 19.000 -0.443 0.000 1.062 130 A HN 0.902 nan 8.150 nan 0.000 0.496 131 D N -0.662 119.618 120.400 -0.199 0.000 2.425 131 D HA 0.128 4.767 4.640 -0.001 0.000 0.247 131 D C 0.696 176.966 176.300 -0.049 0.000 1.147 131 D CA -0.003 53.954 54.000 -0.073 0.000 0.879 131 D CB 0.139 40.915 40.800 -0.041 0.000 1.179 131 D HN 0.373 nan 8.370 nan 0.000 0.456 132 F N 3.519 123.424 119.950 -0.075 0.000 2.075 132 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 132 F C 1.938 177.716 175.800 -0.036 0.000 1.113 132 F CA 1.438 59.404 58.000 -0.056 0.000 1.218 132 F CB -0.000 38.973 39.000 -0.045 0.000 0.984 132 F HN 0.450 nan 8.300 nan 0.000 0.472 133 E N 0.272 120.376 120.200 -0.160 0.000 2.118 133 E HA -0.237 4.112 4.350 -0.001 0.000 0.195 133 E C 2.351 178.800 176.600 -0.253 0.000 0.992 133 E CA 1.636 57.892 56.400 -0.240 0.000 0.804 133 E CB -0.546 29.146 29.700 -0.014 0.000 0.741 133 E HN 0.528 nan 8.360 nan 0.000 0.458 134 M N 0.144 119.645 119.600 -0.165 0.000 2.159 134 M HA -0.138 4.342 4.480 -0.001 0.000 0.263 134 M C 2.258 178.455 176.300 -0.173 0.000 1.063 134 M CA 1.508 56.733 55.300 -0.126 0.000 1.110 134 M CB -0.403 32.154 32.600 -0.071 0.000 1.374 134 M HN 0.028 nan 8.290 nan 0.000 0.411 135 T N -0.186 114.222 114.554 -0.244 0.000 2.674 135 T HA -0.165 4.185 4.350 -0.001 0.000 0.265 135 T C 1.849 176.373 174.700 -0.293 0.000 1.039 135 T CA 1.185 63.142 62.100 -0.237 0.000 1.150 135 T CB -0.371 68.354 68.868 -0.239 0.000 0.864 135 T HN 0.361 nan 8.240 nan 0.000 0.427 136 R N 1.240 121.430 120.500 -0.516 0.000 2.091 136 R HA -0.148 4.192 4.340 -0.001 0.000 0.238 136 R C 2.050 178.225 176.300 -0.208 0.000 1.136 136 R CA 1.628 57.483 56.100 -0.408 0.000 0.959 136 R CB -0.458 29.505 30.300 -0.562 0.000 0.856 136 R HN 0.337 nan 8.270 nan 0.000 0.437 137 N N 0.722 119.312 118.700 -0.183 0.000 2.104 137 N HA -0.171 4.569 4.740 -0.001 0.000 0.190 137 N C 1.671 177.134 175.510 -0.079 0.000 1.024 137 N CA 1.632 54.622 53.050 -0.100 0.000 0.853 137 N CB -0.489 37.951 38.487 -0.078 0.000 1.008 137 N HN 0.320 nan 8.380 nan 0.000 0.424 138 A N 0.794 123.560 122.820 -0.090 0.000 1.902 138 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 138 A C 2.543 180.093 177.584 -0.057 0.000 1.181 138 A CA 1.309 53.306 52.037 -0.067 0.000 0.623 138 A CB -0.772 18.191 19.000 -0.062 0.000 0.818 138 A HN 0.108 nan 8.150 nan 0.000 0.443 139 V N 0.638 120.511 119.914 -0.070 0.000 2.343 139 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 139 V C 2.155 178.227 176.094 -0.036 0.000 1.051 139 V CA 2.328 64.599 62.300 -0.049 0.000 1.036 139 V CB -0.805 30.985 31.823 -0.055 0.000 0.654 139 V HN 0.487 nan 8.190 nan 0.000 0.451 140 D N 0.331 120.706 120.400 -0.042 0.000 2.117 140 D HA -0.080 4.560 4.640 -0.001 0.000 0.198 140 D C 2.226 178.517 176.300 -0.015 0.000 0.982 140 D CA 1.567 55.552 54.000 -0.024 0.000 0.828 140 D CB -0.334 40.450 40.800 -0.026 0.000 0.967 140 D HN 0.426 nan 8.370 nan 0.000 0.464 141 A N 1.077 123.885 122.820 -0.020 0.000 1.902 141 A HA -0.044 4.276 4.320 -0.001 0.000 0.217 141 A C 2.318 179.897 177.584 -0.007 0.000 1.181 141 A CA 2.152 54.183 52.037 -0.010 0.000 0.623 141 A CB -0.749 18.241 19.000 -0.017 0.000 0.818 141 A HN 0.224 nan 8.150 nan 0.000 0.443 142 A N -0.061 122.749 122.820 -0.016 0.000 1.908 142 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 142 A C 2.149 179.731 177.584 -0.003 0.000 1.181 142 A CA 2.142 54.172 52.037 -0.011 0.000 0.627 142 A CB -0.509 18.481 19.000 -0.017 0.000 0.818 142 A HN 0.577 nan 8.150 nan 0.000 0.445 143 K N -0.358 120.040 120.400 -0.004 0.000 2.057 143 K HA -0.105 4.215 4.320 -0.001 0.000 0.207 143 K C 2.095 178.699 176.600 0.007 0.000 1.049 143 K CA 1.311 57.599 56.287 0.001 0.000 0.931 143 K CB -0.341 32.160 32.500 0.001 0.000 0.714 143 K HN 0.367 nan 8.250 nan 0.000 0.440 144 A N 1.136 123.961 122.820 0.008 0.000 2.015 144 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 144 A C 1.666 179.262 177.584 0.020 0.000 1.163 144 A CA 1.222 53.268 52.037 0.015 0.000 0.646 144 A CB -0.152 18.858 19.000 0.017 0.000 0.806 144 A HN 0.171 nan 8.150 nan 0.000 0.448 145 K N -1.127 119.285 120.400 0.020 0.000 2.426 145 K HA 0.124 4.444 4.320 -0.001 0.000 0.193 145 K C 1.123 177.737 176.600 0.023 0.000 1.028 145 K CA 0.691 56.994 56.287 0.026 0.000 1.047 145 K CB -0.363 32.153 32.500 0.026 0.000 0.821 145 K HN 0.755 nan 8.250 nan 0.000 0.513 146 G N 1.378 110.187 108.800 0.016 0.000 2.176 146 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.252 146 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.252 146 G C -0.056 174.851 174.900 0.012 0.000 1.024 146 G CA 0.271 45.379 45.100 0.014 0.000 0.755 146 G HN 0.122 nan 8.290 nan 0.000 0.507 147 V N 1.286 121.205 119.914 0.008 0.000 2.370 147 V HA 0.336 4.455 4.120 -0.001 0.000 0.283 147 V C 0.353 176.446 176.094 -0.003 0.000 1.023 147 V CA -1.388 60.914 62.300 0.004 0.000 0.857 147 V CB 1.431 33.255 31.823 0.002 0.000 0.985 147 V HN 0.345 nan 8.190 nan 0.000 0.443 148 N N 3.717 122.415 118.700 -0.004 0.000 2.483 148 N HA 0.265 5.005 4.740 -0.001 0.000 0.264 148 N C -0.247 175.256 175.510 -0.012 0.000 1.197 148 N CA 0.136 53.182 53.050 -0.006 0.000 0.927 148 N CB 1.653 40.136 38.487 -0.005 0.000 1.065 148 N HN 0.624 nan 8.380 nan 0.000 0.461 149 V N 0.341 120.248 119.914 -0.011 0.000 3.001 149 V HA 0.662 4.782 4.120 -0.001 0.000 0.314 149 V C -0.067 176.020 176.094 -0.010 0.000 1.099 149 V CA -1.148 61.142 62.300 -0.015 0.000 0.989 149 V CB 2.316 34.128 31.823 -0.018 0.000 1.040 149 V HN 0.459 nan 8.190 nan 0.000 0.434 150 R N 1.166 121.660 120.500 -0.010 0.000 2.664 150 R HA 0.859 5.198 4.340 -0.001 0.000 0.286 150 R C -1.553 174.748 176.300 0.001 0.000 0.967 150 R CA -0.775 55.324 56.100 -0.003 0.000 0.933 150 R CB 2.353 32.652 30.300 -0.002 0.000 1.146 150 R HN 0.667 nan 8.270 nan 0.000 0.468 151 V N 1.548 121.467 119.914 0.008 0.000 2.487 151 V HA 0.811 4.930 4.120 -0.001 0.000 0.298 151 V C 0.374 176.483 176.094 0.026 0.000 1.028 151 V CA -0.344 61.964 62.300 0.014 0.000 0.860 151 V CB 1.453 33.282 31.823 0.010 0.000 0.991 151 V HN 1.095 nan 8.190 nan 0.000 0.427 152 G N 3.979 112.800 108.800 0.035 0.000 2.441 152 G HA2 0.172 4.132 3.960 -0.001 0.000 0.225 152 G HA3 0.172 4.132 3.960 -0.001 0.000 0.225 152 G C -1.360 173.576 174.900 0.060 0.000 1.200 152 G CA -0.816 44.311 45.100 0.045 0.000 0.947 152 G HN 0.553 nan 8.290 nan 0.000 0.484 153 N N 0.093 118.835 118.700 0.070 0.000 2.455 153 N HA 0.584 5.324 4.740 -0.001 0.000 0.280 153 N C 0.024 175.590 175.510 0.093 0.000 1.055 153 N CA -0.401 52.701 53.050 0.087 0.000 0.961 153 N CB 1.224 39.772 38.487 0.101 0.000 1.121 153 N HN 0.324 nan 8.380 nan 0.000 0.476 154 L N 1.698 122.977 121.223 0.094 0.000 2.448 154 L HA 0.510 4.850 4.340 -0.001 0.000 0.258 154 L C -0.669 176.287 176.870 0.144 0.000 1.104 154 L CA -0.768 54.129 54.840 0.095 0.000 0.800 154 L CB 0.718 42.806 42.059 0.048 0.000 1.241 154 L HN 0.485 nan 8.230 nan 0.000 0.472 155 F N -0.103 119.852 119.950 0.009 0.000 2.499 155 F HA 0.359 4.885 4.527 -0.001 0.000 0.333 155 F C -0.353 175.447 175.800 0.000 0.000 1.138 155 F CA -0.378 57.628 58.000 0.011 0.000 0.945 155 F CB 1.535 40.554 39.000 0.030 0.000 1.181 155 F HN 0.232 nan 8.300 nan 0.000 0.435 156 S N 5.616 121.107 115.700 -0.348 0.000 2.409 156 S HA 0.657 5.126 4.470 -0.001 0.000 0.308 156 S C 0.094 174.564 174.600 -0.217 0.000 1.080 156 S CA -0.554 57.530 58.200 -0.193 0.000 1.081 156 S CB 0.608 63.674 63.200 -0.224 0.000 1.009 156 S HN 0.777 nan 8.310 nan 0.000 0.502 157 A N 2.333 125.229 122.820 0.126 0.000 2.302 157 A HA 0.444 4.764 4.320 -0.001 0.000 0.285 157 A C 0.651 178.305 177.584 0.117 0.000 1.105 157 A CA -0.541 51.643 52.037 0.246 0.000 0.816 157 A CB 0.314 19.523 19.000 0.348 0.000 1.067 157 A HN 0.617 nan 8.150 nan 0.000 0.489 158 D N 0.151 120.615 120.400 0.107 0.000 2.271 158 D HA 0.112 4.751 4.640 -0.001 0.000 0.206 158 D C -0.046 176.325 176.300 0.118 0.000 0.967 158 D CA 1.165 55.216 54.000 0.084 0.000 0.867 158 D CB 0.097 40.931 40.800 0.057 0.000 0.960 158 D HN 0.428 nan 8.370 nan 0.000 0.509 159 L N 1.047 122.351 121.223 0.134 0.000 2.345 159 L HA 0.235 4.574 4.340 -0.001 0.000 0.274 159 L C 0.631 177.601 176.870 0.166 0.000 0.999 159 L CA -0.698 54.236 54.840 0.156 0.000 0.849 159 L CB 1.744 43.879 42.059 0.127 0.000 1.220 159 L HN -0.156 nan 8.230 nan 0.000 0.422 160 F N 3.234 123.192 119.950 0.013 0.000 2.091 160 F HA -0.212 4.314 4.527 -0.000 0.000 0.299 160 F C 0.845 176.518 175.800 -0.211 0.000 1.103 160 F CA 1.464 59.391 58.000 -0.122 0.000 1.228 160 F CB 0.071 38.923 39.000 -0.247 0.000 0.984 160 F HN 0.304 nan 8.300 nan 0.000 0.477 161 Y N 1.260 121.782 120.300 0.369 0.000 2.667 161 Y HA 0.193 4.743 4.550 -0.000 0.000 0.340 161 Y C 0.712 176.684 175.900 0.120 0.000 1.303 161 Y CA -0.514 57.727 58.100 0.235 0.000 1.769 161 Y CB -0.769 37.828 38.460 0.228 0.000 1.804 161 Y HN -0.210 nan 8.280 nan 0.000 0.451 162 T N 4.062 118.694 114.554 0.131 0.000 2.916 162 T HA 0.053 4.402 4.350 -0.001 0.000 0.303 162 T C -0.972 173.742 174.700 0.023 0.000 1.025 162 T CA -1.199 60.917 62.100 0.027 0.000 1.142 162 T CB 0.690 69.464 68.868 -0.156 0.000 0.947 162 T HN 0.400 nan 8.240 nan 0.000 0.544 163 P HA 0.160 nan 4.420 nan 0.000 0.245 163 P C -0.098 177.177 177.300 -0.043 0.000 1.212 163 P CA 0.443 63.546 63.100 0.004 0.000 0.774 163 P CB 0.282 31.990 31.700 0.013 0.000 0.999 164 D N 0.564 120.897 120.400 -0.112 0.000 2.613 164 D HA 0.134 4.773 4.640 -0.001 0.000 0.312 164 D C -1.542 174.575 176.300 -0.305 0.000 1.202 164 D CA -2.092 51.811 54.000 -0.161 0.000 0.825 164 D CB 0.641 41.349 40.800 -0.152 0.000 1.113 164 D HN -0.019 nan 8.370 nan 0.000 0.502 165 P HA -0.168 nan 4.420 nan 0.000 0.225 165 P C 1.359 178.538 177.300 -0.201 0.000 1.148 165 P CA 0.484 63.422 63.100 -0.270 0.000 0.779 165 P CB 0.443 32.173 31.700 0.050 0.000 0.780 166 Q N -0.199 119.518 119.800 -0.138 0.000 2.234 166 Q HA -0.155 4.185 4.340 -0.001 0.000 0.206 166 Q C 1.977 177.897 176.000 -0.133 0.000 0.980 166 Q CA 1.193 56.947 55.803 -0.081 0.000 0.869 166 Q CB -0.547 28.159 28.738 -0.053 0.000 0.912 166 Q HN 0.124 nan 8.270 nan 0.000 0.436 167 M N -0.300 119.132 119.600 -0.279 0.000 2.267 167 M HA -0.118 4.362 4.480 -0.001 0.000 0.263 167 M C 1.399 177.530 176.300 -0.283 0.000 1.063 167 M CA 1.406 56.517 55.300 -0.316 0.000 1.090 167 M CB -0.579 31.752 32.600 -0.448 0.000 1.392 167 M HN 0.220 nan 8.290 nan 0.000 0.422 168 F N -0.121 119.723 119.950 -0.176 0.000 2.216 168 F HA -0.243 4.284 4.527 -0.001 0.000 0.300 168 F C 1.931 177.668 175.800 -0.104 0.000 1.085 168 F CA 0.645 58.540 58.000 -0.175 0.000 1.326 168 F CB -0.581 38.333 39.000 -0.143 0.000 1.027 168 F HN 0.178 nan 8.300 nan 0.000 0.497 169 D N 0.204 120.665 120.400 0.102 0.000 2.117 169 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 169 D C 2.457 178.797 176.300 0.066 0.000 0.987 169 D CA 1.118 55.159 54.000 0.068 0.000 0.829 169 D CB -0.620 40.208 40.800 0.046 0.000 0.961 169 D HN 0.066 nan 8.370 nan 0.000 0.460 170 V N 1.042 120.986 119.914 0.050 0.000 2.295 170 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 170 V C 2.549 178.745 176.094 0.170 0.000 1.049 170 V CA 1.469 63.837 62.300 0.113 0.000 1.024 170 V CB -0.494 31.353 31.823 0.039 0.000 0.648 170 V HN 0.207 nan 8.190 nan 0.000 0.447 171 M N -0.312 119.318 119.600 0.050 0.000 2.082 171 M HA -0.271 4.208 4.480 -0.001 0.000 0.258 171 M C 2.325 178.690 176.300 0.109 0.000 1.069 171 M CA 2.380 57.718 55.300 0.064 0.000 1.102 171 M CB -0.595 31.980 32.600 -0.041 0.000 1.336 171 M HN 0.440 nan 8.290 nan 0.000 0.404 172 E N 0.777 121.022 120.200 0.075 0.000 2.077 172 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 172 E C 1.749 178.370 176.600 0.034 0.000 0.989 172 E CA 1.163 57.591 56.400 0.046 0.000 0.800 172 E CB 0.109 29.829 29.700 0.033 0.000 0.746 172 E HN 0.425 nan 8.360 nan 0.000 0.452 173 K N -0.626 119.798 120.400 0.040 0.000 2.365 173 K HA -0.115 4.205 4.320 -0.001 0.000 0.199 173 K C 0.897 177.354 176.600 -0.239 0.000 1.045 173 K CA 0.715 56.962 56.287 -0.066 0.000 0.962 173 K CB 0.089 32.560 32.500 -0.049 0.000 0.759 173 K HN 0.290 nan 8.250 nan 0.000 0.469 174 Y N -0.240 120.070 120.300 0.017 0.000 2.485 174 Y HA 0.144 4.694 4.550 -0.000 0.000 0.260 174 Y C 1.235 177.152 175.900 0.028 0.000 1.173 174 Y CA 0.179 58.295 58.100 0.026 0.000 1.252 174 Y CB 1.071 39.553 38.460 0.038 0.000 1.123 174 Y HN 0.195 nan 8.280 nan 0.000 0.524 175 G N 0.652 109.495 108.800 0.073 0.000 2.143 175 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.248 175 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.248 175 G C -0.057 174.885 174.900 0.070 0.000 0.991 175 G CA -0.188 44.941 45.100 0.050 0.000 0.689 175 G HN 0.149 nan 8.290 nan 0.000 0.522 176 I N 0.535 121.164 120.570 0.098 0.000 2.752 176 I HA 0.089 4.259 4.170 -0.001 0.000 0.289 176 I C 1.879 178.025 176.117 0.047 0.000 1.197 176 I CA 0.230 61.588 61.300 0.097 0.000 1.432 176 I CB 0.809 38.889 38.000 0.134 0.000 1.359 176 I HN 0.158 nan 8.210 nan 0.000 0.571 177 L N 5.203 126.451 121.223 0.042 0.000 2.249 177 L HA 0.298 4.638 4.340 -0.001 0.000 0.207 177 L C 1.024 177.880 176.870 -0.023 0.000 1.090 177 L CA 0.335 55.179 54.840 0.006 0.000 0.802 177 L CB -0.297 41.770 42.059 0.012 0.000 0.947 177 L HN 0.786 nan 8.230 nan 0.000 0.453 178 G N -0.862 107.938 108.800 0.001 0.000 2.732 178 G HA2 0.488 4.447 3.960 -0.001 0.000 0.296 178 G HA3 0.488 4.447 3.960 -0.001 0.000 0.296 178 G C -1.806 173.114 174.900 0.033 0.000 1.448 178 G CA -0.366 44.720 45.100 -0.024 0.000 0.911 178 G HN -0.297 nan 8.290 nan 0.000 0.528 179 V N 1.712 121.629 119.914 0.005 0.000 2.350 179 V HA 0.584 4.704 4.120 -0.001 0.000 0.276 179 V C 0.091 176.225 176.094 0.067 0.000 1.028 179 V CA -0.342 62.011 62.300 0.089 0.000 0.860 179 V CB 0.573 32.421 31.823 0.042 0.000 0.990 179 V HN 1.029 nan 8.190 nan 0.000 0.453 180 E N 4.456 124.720 120.200 0.105 0.000 2.475 180 E HA 0.662 5.011 4.350 -0.001 0.000 0.221 180 E C -0.339 176.319 176.600 0.097 0.000 0.793 180 E CA -0.851 55.601 56.400 0.088 0.000 0.922 180 E CB 1.282 31.016 29.700 0.058 0.000 1.778 180 E HN 0.300 nan 8.360 nan 0.000 0.392 181 M N -0.613 119.028 119.600 0.069 0.000 2.540 181 M HA 0.351 4.831 4.480 -0.001 0.000 0.404 181 M C -0.408 175.878 176.300 -0.023 0.000 1.133 181 M CA 0.240 55.571 55.300 0.052 0.000 0.900 181 M CB 0.786 33.451 32.600 0.109 0.000 1.540 181 M HN 0.480 nan 8.290 nan 0.000 0.539 182 E N -0.059 120.091 120.200 -0.083 0.000 2.783 182 E HA 0.313 4.662 4.350 -0.001 0.000 0.205 182 E C 1.777 178.216 176.600 -0.268 0.000 0.955 182 E CA 0.695 56.988 56.400 -0.178 0.000 1.594 182 E CB -0.018 29.543 29.700 -0.232 0.000 1.686 182 E HN 0.275 nan 8.360 nan 0.000 0.902 183 A N 1.622 124.258 122.820 -0.306 0.000 1.884 183 A HA -0.224 4.096 4.320 -0.001 0.000 0.219 183 A C 2.346 179.522 177.584 -0.681 0.000 1.197 183 A CA 2.499 54.184 52.037 -0.586 0.000 0.637 183 A CB -1.049 17.617 19.000 -0.557 0.000 0.827 183 A HN 0.277 nan 8.150 nan 0.000 0.450 184 A N -0.951 121.644 122.820 -0.374 0.000 2.019 184 A HA 0.139 4.458 4.320 -0.001 0.000 0.219 184 A C 2.333 179.848 177.584 -0.115 0.000 1.164 184 A CA 1.935 53.855 52.037 -0.195 0.000 0.644 184 A CB -1.185 17.724 19.000 -0.152 0.000 0.805 184 A HN 0.772 nan 8.150 nan 0.000 0.449 185 G N -0.141 108.565 108.800 -0.157 0.000 2.394 185 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.215 185 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.215 185 G C 1.497 176.348 174.900 -0.082 0.000 1.165 185 G CA 0.930 45.968 45.100 -0.103 0.000 0.784 185 G HN 0.455 nan 8.290 nan 0.000 0.535 186 I N -0.474 120.002 120.570 -0.156 0.000 2.226 186 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 186 I C 2.441 178.622 176.117 0.107 0.000 1.100 186 I CA 1.062 62.316 61.300 -0.076 0.000 1.374 186 I CB -0.221 37.688 38.000 -0.152 0.000 1.057 186 I HN 0.240 nan 8.210 nan 0.000 0.413 187 Y N 0.192 120.498 120.300 0.011 0.000 2.263 187 Y HA -0.129 4.420 4.550 -0.001 0.000 0.292 187 Y C 2.674 178.617 175.900 0.071 0.000 1.130 187 Y CA 0.308 58.439 58.100 0.050 0.000 1.179 187 Y CB -0.530 37.964 38.460 0.057 0.000 0.998 187 Y HN 0.195 nan 8.280 nan 0.000 0.532 188 G N -0.150 108.758 108.800 0.180 0.000 2.418 188 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 188 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 188 G C 1.686 176.568 174.900 -0.030 0.000 1.158 188 G CA 1.095 46.186 45.100 -0.015 0.000 0.771 188 G HN 0.221 nan 8.290 nan 0.000 0.545 189 V N 1.521 121.472 119.914 0.061 0.000 2.343 189 V HA -0.133 3.987 4.120 -0.001 0.000 0.247 189 V C 3.323 179.539 176.094 0.203 0.000 1.051 189 V CA 2.032 64.434 62.300 0.169 0.000 1.036 189 V CB -0.765 31.157 31.823 0.165 0.000 0.654 189 V HN 0.480 nan 8.190 nan 0.000 0.451 190 A N -0.098 122.815 122.820 0.156 0.000 1.902 190 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 190 A C 2.419 180.063 177.584 0.100 0.000 1.181 190 A CA 2.128 54.253 52.037 0.147 0.000 0.623 190 A CB -0.777 18.312 19.000 0.150 0.000 0.818 190 A HN 0.566 nan 8.150 nan 0.000 0.443 191 A N -0.425 122.432 122.820 0.062 0.000 1.898 191 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 191 A C 2.026 179.556 177.584 -0.090 0.000 1.181 191 A CA 1.793 53.834 52.037 0.007 0.000 0.620 191 A CB -0.589 18.424 19.000 0.023 0.000 0.819 191 A HN 0.669 nan 8.150 nan 0.000 0.442 192 E N -1.217 118.867 120.200 -0.194 0.000 2.085 192 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 192 E C 0.837 177.085 176.600 -0.586 0.000 0.994 192 E CA 1.413 57.540 56.400 -0.455 0.000 0.801 192 E CB -0.168 29.141 29.700 -0.652 0.000 0.743 192 E HN 0.661 nan 8.360 nan 0.000 0.453 193 F N -0.879 119.065 119.950 -0.010 0.000 2.639 193 F HA 0.341 4.868 4.527 -0.000 0.000 0.302 193 F C 1.068 176.873 175.800 0.009 0.000 1.097 193 F CA 0.236 58.235 58.000 -0.001 0.000 1.294 193 F CB 1.382 40.381 39.000 -0.001 0.000 1.027 193 F HN 0.137 nan 8.300 nan 0.000 0.550 194 G N 1.132 109.987 108.800 0.092 0.000 2.225 194 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.264 194 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.264 194 G C 0.105 175.056 174.900 0.085 0.000 1.060 194 G CA 0.070 45.213 45.100 0.071 0.000 0.833 194 G HN 0.687 nan 8.290 nan 0.000 0.498 195 A N -0.850 122.030 122.820 0.099 0.000 2.616 195 A HA 0.976 5.295 4.320 -0.001 0.000 0.253 195 A C 0.144 177.770 177.584 0.070 0.000 1.239 195 A CA -0.524 51.563 52.037 0.084 0.000 0.914 195 A CB 1.163 20.218 19.000 0.091 0.000 1.454 195 A HN 0.410 nan 8.150 nan 0.000 0.460 196 K N -0.913 119.524 120.400 0.062 0.000 2.316 196 K HA 0.714 5.034 4.320 -0.001 0.000 0.251 196 K C -0.883 175.753 176.600 0.059 0.000 0.934 196 K CA -0.353 55.960 56.287 0.045 0.000 0.802 196 K CB 2.371 34.889 32.500 0.030 0.000 1.171 196 K HN 0.933 nan 8.250 nan 0.000 0.426 197 A N 1.990 124.844 122.820 0.056 0.000 2.594 197 A HA 0.839 5.159 4.320 -0.001 0.000 0.291 197 A C -2.059 175.594 177.584 0.116 0.000 1.105 197 A CA -0.649 51.464 52.037 0.126 0.000 0.694 197 A CB 1.524 20.673 19.000 0.248 0.000 1.291 197 A HN 0.531 nan 8.150 nan 0.000 0.410 198 L N -0.084 121.264 121.223 0.208 0.000 2.472 198 L HA 0.777 5.116 4.340 -0.001 0.000 0.260 198 L C -0.892 176.132 176.870 0.257 0.000 0.963 198 L CA 0.239 55.211 54.840 0.220 0.000 0.829 198 L CB 2.508 44.603 42.059 0.059 0.000 1.348 198 L HN 0.680 nan 8.230 nan 0.000 0.408 199 T N 5.407 120.135 114.554 0.290 0.000 2.792 199 T HA 0.687 5.037 4.350 -0.001 0.000 0.280 199 T C -0.409 174.342 174.700 0.084 0.000 0.990 199 T CA -0.091 62.083 62.100 0.124 0.000 0.960 199 T CB 0.735 69.608 68.868 0.009 0.000 0.939 199 T HN 0.422 nan 8.240 nan 0.000 0.439 200 I N 2.398 122.995 120.570 0.045 0.000 2.433 200 I HA 0.529 4.699 4.170 -0.001 0.000 0.292 200 I C -0.358 175.763 176.117 0.008 0.000 1.001 200 I CA -0.704 60.606 61.300 0.016 0.000 1.119 200 I CB 1.520 39.517 38.000 -0.005 0.000 1.289 200 I HN 0.556 nan 8.210 nan 0.000 0.438 201 C N 3.118 122.411 119.300 -0.013 0.000 2.707 201 C HA 0.642 5.102 4.460 -0.001 0.000 0.313 201 C C 0.248 175.180 174.990 -0.097 0.000 1.209 201 C CA -0.448 58.553 59.018 -0.030 0.000 1.635 201 C CB 2.181 29.910 27.740 -0.019 0.000 2.206 201 C HN 0.690 nan 8.230 nan 0.000 0.485 202 T N 1.564 116.011 114.554 -0.179 0.000 2.824 202 T HA 0.403 4.752 4.350 -0.001 0.000 0.280 202 T C -0.221 174.240 174.700 -0.399 0.000 0.995 202 T CA -0.289 61.575 62.100 -0.393 0.000 1.009 202 T CB 1.207 69.585 68.868 -0.815 0.000 0.955 202 T HN 0.444 nan 8.240 nan 0.000 0.452 203 V N 4.040 123.760 119.914 -0.322 0.000 2.446 203 V HA 0.123 4.242 4.120 -0.001 0.000 0.276 203 V C 1.309 177.271 176.094 -0.220 0.000 1.030 203 V CA 0.325 62.496 62.300 -0.214 0.000 1.033 203 V CB 0.554 32.289 31.823 -0.147 0.000 0.993 203 V HN 1.151 nan 8.190 nan 0.000 0.477 204 S N 1.898 117.543 115.700 -0.092 0.000 2.526 204 S HA 0.277 4.746 4.470 -0.001 0.000 0.220 204 S C 0.226 174.877 174.600 0.084 0.000 1.017 204 S CA -0.402 57.844 58.200 0.077 0.000 0.930 204 S CB 0.427 63.781 63.200 0.257 0.000 0.856 204 S HN 0.722 nan 8.310 nan 0.000 0.497 205 D N 0.461 120.868 120.400 0.012 0.000 2.756 205 D HA 0.235 4.874 4.640 -0.001 0.000 0.226 205 D C -1.769 174.499 176.300 -0.053 0.000 1.186 205 D CA -0.389 53.614 54.000 0.005 0.000 0.845 205 D CB 1.603 42.392 40.800 -0.017 0.000 1.610 205 D HN 0.152 nan 8.370 nan 0.000 0.465 206 H N 2.128 121.153 119.070 -0.074 0.000 2.551 206 H HA 0.301 4.857 4.556 -0.001 0.000 0.321 206 H C 0.983 176.218 175.328 -0.154 0.000 1.028 206 H CA -0.333 55.649 56.048 -0.110 0.000 1.215 206 H CB 1.200 30.915 29.762 -0.079 0.000 1.414 206 H HN 0.440 nan 8.280 nan 0.000 0.480 207 I N 3.408 123.814 120.570 -0.274 0.000 2.493 207 I HA -0.231 3.939 4.170 -0.001 0.000 0.254 207 I C 1.890 177.936 176.117 -0.118 0.000 1.160 207 I CA 0.799 61.906 61.300 -0.323 0.000 1.445 207 I CB 0.128 37.677 38.000 -0.752 0.000 1.086 207 I HN 0.355 nan 8.210 nan 0.000 0.433 208 R N 0.270 120.858 120.500 0.147 0.000 2.080 208 R HA -0.048 4.292 4.340 -0.001 0.000 0.222 208 R C 2.348 178.672 176.300 0.041 0.000 1.107 208 R CA 1.753 57.917 56.100 0.106 0.000 0.980 208 R CB -0.917 29.460 30.300 0.129 0.000 0.879 208 R HN 0.429 nan 8.270 nan 0.000 0.439 209 T N -4.016 110.555 114.554 0.030 0.000 3.057 209 T HA 0.212 4.562 4.350 -0.001 0.000 0.254 209 T C 1.497 176.192 174.700 -0.008 0.000 1.094 209 T CA 0.545 62.605 62.100 -0.067 0.000 1.088 209 T CB 0.435 69.195 68.868 -0.181 0.000 0.934 209 T HN 0.340 nan 8.240 nan 0.000 0.497 210 G N 1.400 110.217 108.800 0.028 0.000 2.179 210 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.260 210 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.260 210 G C -0.182 174.741 174.900 0.038 0.000 0.977 210 G CA 0.123 45.239 45.100 0.027 0.000 0.641 210 G HN 0.681 nan 8.290 nan 0.000 0.533 211 E N 0.683 120.909 120.200 0.044 0.000 2.452 211 E HA 0.353 4.702 4.350 -0.001 0.000 0.261 211 E C 0.411 177.048 176.600 0.062 0.000 0.987 211 E CA 0.618 57.047 56.400 0.047 0.000 0.926 211 E CB 0.312 30.041 29.700 0.049 0.000 0.934 211 E HN 0.530 nan 8.360 nan 0.000 0.452 212 Q N 1.469 121.307 119.800 0.062 0.000 2.305 212 Q HA 0.217 4.556 4.340 -0.001 0.000 0.271 212 Q C -0.735 175.313 176.000 0.079 0.000 1.046 212 Q CA -0.674 55.175 55.803 0.077 0.000 0.798 212 Q CB 2.187 30.976 28.738 0.085 0.000 1.286 212 Q HN 0.634 nan 8.270 nan 0.000 0.435 213 T N -1.100 113.517 114.554 0.105 0.000 2.828 213 T HA 0.287 4.637 4.350 -0.001 0.000 0.290 213 T C 0.777 175.512 174.700 0.059 0.000 1.019 213 T CA -0.609 61.553 62.100 0.104 0.000 1.031 213 T CB 0.851 69.840 68.868 0.201 0.000 1.001 213 T HN 0.638 nan 8.240 nan 0.000 0.531 214 T N -1.239 113.325 114.554 0.017 0.000 2.788 214 T HA 0.504 4.854 4.350 -0.001 0.000 0.287 214 T C 1.786 176.457 174.700 -0.048 0.000 1.007 214 T CA -0.477 61.616 62.100 -0.012 0.000 1.005 214 T CB 0.428 69.280 68.868 -0.028 0.000 1.012 214 T HN 0.842 nan 8.240 nan 0.000 0.530 215 A N 1.170 123.960 122.820 -0.050 0.000 1.908 215 A HA 0.096 4.416 4.320 -0.001 0.000 0.218 215 A C 2.670 180.172 177.584 -0.137 0.000 1.181 215 A CA 2.063 54.053 52.037 -0.078 0.000 0.627 215 A CB -1.605 17.360 19.000 -0.057 0.000 0.818 215 A HN 1.278 nan 8.150 nan 0.000 0.445 216 A N -0.396 122.348 122.820 -0.127 0.000 1.933 216 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 216 A C 1.911 179.341 177.584 -0.256 0.000 1.175 216 A CA 1.672 53.609 52.037 -0.166 0.000 0.628 216 A CB -0.502 18.427 19.000 -0.118 0.000 0.814 216 A HN 0.652 nan 8.150 nan 0.000 0.444 217 E N -0.465 119.592 120.200 -0.239 0.000 2.072 217 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 217 E C 2.279 178.430 176.600 -0.747 0.000 0.985 217 E CA 1.167 57.366 56.400 -0.334 0.000 0.801 217 E CB -0.143 29.468 29.700 -0.147 0.000 0.750 217 E HN 0.574 nan 8.360 nan 0.000 0.452 218 R N 0.561 120.654 120.500 -0.680 0.000 2.115 218 R HA -0.138 4.202 4.340 -0.001 0.000 0.230 218 R C 2.384 178.241 176.300 -0.739 0.000 1.111 218 R CA 1.188 56.717 56.100 -0.952 0.000 0.976 218 R CB -0.156 29.965 30.300 -0.299 0.000 0.870 218 R HN 0.188 nan 8.270 nan 0.000 0.445 219 Q N 0.393 119.893 119.800 -0.501 0.000 2.187 219 Q HA -0.080 4.260 4.340 -0.001 0.000 0.199 219 Q C 0.643 176.248 176.000 -0.659 0.000 0.957 219 Q CA 1.646 57.213 55.803 -0.394 0.000 0.857 219 Q CB 0.523 29.106 28.738 -0.258 0.000 0.929 219 Q HN 0.383 nan 8.270 nan 0.000 0.453 220 T N -4.821 109.225 114.554 -0.848 0.000 3.399 220 T HA 0.266 4.616 4.350 -0.001 0.000 0.305 220 T C 0.450 174.551 174.700 -0.998 0.000 0.983 220 T CA -0.212 61.017 62.100 -1.451 0.000 0.967 220 T CB 0.822 69.167 68.868 -0.871 0.000 1.186 220 T HN -0.048 nan 8.240 nan 0.000 0.504 221 T N 0.587 114.753 114.554 -0.647 0.000 3.087 221 T HA 0.387 4.737 4.350 -0.001 0.000 0.283 221 T C -0.174 174.598 174.700 0.121 0.000 0.956 221 T CA -0.356 61.610 62.100 -0.223 0.000 0.894 221 T CB -0.013 68.720 68.868 -0.225 0.000 1.160 221 T HN 0.500 nan 8.240 nan 0.000 0.532 222 F N 2.824 122.761 119.950 -0.022 0.000 2.606 222 F HA 0.326 4.853 4.527 -0.000 0.000 0.347 222 F C 1.327 177.204 175.800 0.129 0.000 1.207 222 F CA -0.980 57.047 58.000 0.044 0.000 1.306 222 F CB 0.207 39.217 39.000 0.016 0.000 1.657 222 F HN 0.051 nan 8.300 nan 0.000 0.606 223 N N 0.961 119.874 118.700 0.355 0.000 2.207 223 N HA -0.139 4.601 4.740 -0.001 0.000 0.182 223 N C 1.422 177.033 175.510 0.167 0.000 1.020 223 N CA 0.925 54.190 53.050 0.359 0.000 0.858 223 N CB -0.043 38.691 38.487 0.411 0.000 0.991 223 N HN 0.409 nan 8.380 nan 0.000 0.427 224 D N 1.740 122.216 120.400 0.127 0.000 2.133 224 D HA -0.194 4.445 4.640 -0.001 0.000 0.192 224 D C 2.084 178.380 176.300 -0.006 0.000 1.001 224 D CA 1.215 55.245 54.000 0.051 0.000 0.844 224 D CB -0.276 40.542 40.800 0.030 0.000 0.944 224 D HN 0.469 nan 8.370 nan 0.000 0.447 225 M N -0.886 118.712 119.600 -0.005 0.000 2.229 225 M HA -0.083 4.396 4.480 -0.001 0.000 0.264 225 M C 1.683 177.922 176.300 -0.103 0.000 1.063 225 M CA 1.239 56.514 55.300 -0.042 0.000 1.114 225 M CB -0.108 32.478 32.600 -0.023 0.000 1.387 225 M HN -0.135 nan 8.290 nan 0.000 0.420 226 I N 1.570 122.043 120.570 -0.160 0.000 2.286 226 I HA -0.127 4.043 4.170 -0.001 0.000 0.245 226 I C 2.249 178.071 176.117 -0.491 0.000 1.104 226 I CA 1.478 62.542 61.300 -0.393 0.000 1.397 226 I CB -1.480 36.105 38.000 -0.692 0.000 1.072 226 I HN 0.458 nan 8.210 nan 0.000 0.417 227 E N 0.923 120.901 120.200 -0.370 0.000 2.110 227 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 227 E C 2.349 178.862 176.600 -0.146 0.000 0.988 227 E CA 1.148 57.420 56.400 -0.213 0.000 0.804 227 E CB -0.088 29.605 29.700 -0.013 0.000 0.745 227 E HN 0.438 nan 8.360 nan 0.000 0.458 228 I N 1.032 121.534 120.570 -0.113 0.000 2.202 228 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 228 I C 2.550 178.602 176.117 -0.108 0.000 1.091 228 I CA 0.921 62.173 61.300 -0.080 0.000 1.368 228 I CB -0.298 37.668 38.000 -0.057 0.000 1.058 228 I HN 0.090 nan 8.210 nan 0.000 0.410 229 A N 0.973 123.705 122.820 -0.146 0.000 1.877 229 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 229 A C 2.297 179.771 177.584 -0.182 0.000 1.186 229 A CA 1.514 53.465 52.037 -0.143 0.000 0.620 229 A CB -0.903 18.010 19.000 -0.146 0.000 0.822 229 A HN 0.366 nan 8.150 nan 0.000 0.443 230 L N -0.750 120.282 121.223 -0.318 0.000 2.027 230 L HA -0.153 4.187 4.340 -0.001 0.000 0.206 230 L C 2.647 179.395 176.870 -0.203 0.000 1.074 230 L CA 1.246 55.814 54.840 -0.453 0.000 0.745 230 L CB -0.554 40.835 42.059 -1.117 0.000 0.898 230 L HN 0.336 nan 8.230 nan 0.000 0.433 231 E N 0.021 120.164 120.200 -0.094 0.000 2.153 231 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 231 E C 2.380 178.993 176.600 0.020 0.000 0.988 231 E CA 1.533 57.970 56.400 0.062 0.000 0.811 231 E CB -0.197 29.541 29.700 0.064 0.000 0.746 231 E HN 0.536 nan 8.360 nan 0.000 0.466 232 S N 0.320 116.003 115.700 -0.028 0.000 2.402 232 S HA -0.096 4.374 4.470 -0.001 0.000 0.229 232 S C 2.225 176.816 174.600 -0.016 0.000 1.021 232 S CA 1.089 59.272 58.200 -0.029 0.000 0.974 232 S CB -0.442 62.728 63.200 -0.049 0.000 0.800 232 S HN 0.046 nan 8.310 nan 0.000 0.484 233 V N 2.277 122.183 119.914 -0.013 0.000 2.343 233 V HA -0.103 4.017 4.120 -0.001 0.000 0.247 233 V C 2.586 178.701 176.094 0.036 0.000 1.051 233 V CA 1.807 64.112 62.300 0.009 0.000 1.036 233 V CB -0.844 30.984 31.823 0.008 0.000 0.654 233 V HN 0.501 nan 8.190 nan 0.000 0.451 234 L N -0.978 120.283 121.223 0.064 0.000 2.083 234 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 234 L C 2.475 179.370 176.870 0.042 0.000 1.083 234 L CA 0.923 55.806 54.840 0.071 0.000 0.752 234 L CB -0.649 41.473 42.059 0.105 0.000 0.899 234 L HN 0.295 nan 8.230 nan 0.000 0.433 235 L N 0.403 121.643 121.223 0.029 0.000 2.046 235 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 235 L C 2.664 179.539 176.870 0.009 0.000 1.077 235 L CA 2.107 56.955 54.840 0.014 0.000 0.747 235 L CB -1.832 40.227 42.059 0.000 0.000 0.896 235 L HN 0.213 nan 8.230 nan 0.000 0.432 236 G N -1.303 107.500 108.800 0.004 0.000 2.448 236 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.219 236 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.219 236 G C 1.251 176.160 174.900 0.016 0.000 1.127 236 G CA 0.648 45.750 45.100 0.003 0.000 0.766 236 G HN 0.340 nan 8.290 nan 0.000 0.552 237 D N 0.588 121.002 120.400 0.024 0.000 2.224 237 D HA -0.036 4.604 4.640 -0.001 0.000 0.205 237 D C 1.659 177.973 176.300 0.025 0.000 0.965 237 D CA 0.562 54.579 54.000 0.028 0.000 0.852 237 D CB -0.026 40.794 40.800 0.035 0.000 0.947 237 D HN 0.186 nan 8.370 nan 0.000 0.494 238 N N 0.273 118.986 118.700 0.022 0.000 2.230 238 N HA 0.288 5.028 4.740 -0.001 0.000 0.202 238 N C 0.416 175.937 175.510 0.019 0.000 1.119 238 N CA 0.459 53.521 53.050 0.020 0.000 0.851 238 N CB 0.986 39.485 38.487 0.020 0.000 0.990 238 N HN 0.047 nan 8.380 nan 0.000 0.497 239 A N 0.000 122.832 122.820 0.020 0.000 2.254 239 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 239 A CA 0.000 52.050 52.037 0.021 0.000 0.836 239 A CB 0.000 19.014 19.000 0.022 0.000 0.831 239 A HN 0.000 nan 8.150 nan 0.000 0.486