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_F 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 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.047 52.037 0.017 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 T N 2.188 116.764 114.554 0.037 0.000 2.899 3 T HA 0.420 4.770 4.350 -0.000 0.000 0.295 3 T C -1.604 173.048 174.700 -0.081 0.000 1.033 3 T CA -0.472 61.633 62.100 0.009 0.000 1.084 3 T CB 1.142 70.075 68.868 0.108 0.000 0.979 3 T HN 0.129 nan 8.240 nan 0.000 0.532 4 P HA 0.066 nan 4.420 nan 0.000 0.237 4 P C 0.217 177.238 177.300 -0.465 0.000 1.178 4 P CA 0.959 63.814 63.100 -0.409 0.000 0.766 4 P CB 0.145 31.495 31.700 -0.583 0.000 0.876 5 H N -2.194 116.898 119.070 0.036 0.000 2.855 5 H HA 0.347 4.903 4.556 -0.000 0.000 0.259 5 H C 0.640 176.071 175.328 0.172 0.000 0.972 5 H CA -0.006 56.080 56.048 0.063 0.000 1.213 5 H CB 0.602 30.302 29.762 -0.104 0.000 1.451 5 H HN 0.019 nan 8.280 nan 0.000 0.484 6 I N 1.966 122.676 120.570 0.234 0.000 2.478 6 I HA 0.131 4.300 4.170 -0.000 0.000 0.287 6 I C -0.631 175.598 176.117 0.187 0.000 1.042 6 I CA -0.559 60.871 61.300 0.216 0.000 1.067 6 I CB 1.935 40.068 38.000 0.220 0.000 1.233 6 I HN 0.326 nan 8.210 nan 0.000 0.431 7 N N 4.895 123.666 118.700 0.119 0.000 2.671 7 N HA 0.562 5.302 4.740 -0.000 0.000 0.303 7 N C -0.373 175.188 175.510 0.086 0.000 1.351 7 N CA -0.495 52.613 53.050 0.096 0.000 0.991 7 N CB 0.871 39.384 38.487 0.043 0.000 1.307 7 N HN 0.536 nan 8.380 nan 0.000 0.512 8 A N 0.789 123.708 122.820 0.164 0.000 2.346 8 A HA 0.515 4.835 4.320 -0.000 0.000 0.313 8 A C -0.444 177.361 177.584 0.369 0.000 1.140 8 A CA -0.834 51.282 52.037 0.132 0.000 0.826 8 A CB 1.108 20.065 19.000 -0.072 0.000 1.332 8 A HN 0.455 nan 8.150 nan 0.000 0.457 9 E N 0.316 120.692 120.200 0.294 0.000 2.212 9 E HA 0.444 4.794 4.350 -0.000 0.000 0.270 9 E C -0.633 176.228 176.600 0.434 0.000 0.956 9 E CA -1.122 55.459 56.400 0.300 0.000 0.825 9 E CB 1.195 30.975 29.700 0.133 0.000 1.167 9 E HN 0.592 nan 8.360 nan 0.000 0.400 10 M N 1.579 121.327 119.600 0.246 0.000 2.240 10 M HA 0.053 4.533 4.480 -0.000 0.000 0.346 10 M C 0.921 177.346 176.300 0.208 0.000 1.236 10 M CA 1.789 57.213 55.300 0.206 0.000 0.986 10 M CB -0.453 32.150 32.600 0.005 0.000 1.786 10 M HN 0.861 nan 8.290 nan 0.000 0.457 11 G N 3.080 112.026 108.800 0.243 0.000 2.254 11 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.225 11 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.225 11 G C 0.698 175.667 174.900 0.115 0.000 1.003 11 G CA 0.279 45.469 45.100 0.149 0.000 0.622 11 G HN 0.671 nan 8.290 nan 0.000 0.507 12 D N 0.082 120.546 120.400 0.107 0.000 2.224 12 D HA 0.188 4.828 4.640 -0.000 0.000 0.205 12 D C 0.761 176.884 176.300 -0.295 0.000 0.965 12 D CA 0.579 54.498 54.000 -0.134 0.000 0.852 12 D CB -0.034 40.599 40.800 -0.279 0.000 0.947 12 D HN 0.412 nan 8.370 nan 0.000 0.494 13 F N 0.259 120.228 119.950 0.032 0.000 2.425 13 F HA 0.524 5.053 4.527 0.003 0.000 0.331 13 F C 0.919 176.748 175.800 0.049 0.000 1.085 13 F CA -1.251 56.752 58.000 0.005 0.000 1.028 13 F CB 1.078 40.058 39.000 -0.034 0.000 1.177 13 F HN -0.247 nan 8.300 nan 0.000 0.487 14 A N 1.446 124.403 122.820 0.228 0.000 2.346 14 A HA 0.128 4.448 4.320 -0.000 0.000 0.255 14 A C 1.150 178.833 177.584 0.166 0.000 1.113 14 A CA -0.041 52.092 52.037 0.160 0.000 0.798 14 A CB 0.033 19.107 19.000 0.124 0.000 1.073 14 A HN 0.837 nan 8.150 nan 0.000 0.502 15 D N -0.777 119.695 120.400 0.119 0.000 2.348 15 D HA -0.016 4.623 4.640 -0.000 0.000 0.216 15 D C 0.047 176.396 176.300 0.082 0.000 0.970 15 D CA 0.653 54.713 54.000 0.100 0.000 0.889 15 D CB -0.317 40.530 40.800 0.079 0.000 0.912 15 D HN 0.085 nan 8.370 nan 0.000 0.524 16 V N 1.096 121.060 119.914 0.084 0.000 2.531 16 V HA 0.338 4.458 4.120 -0.000 0.000 0.301 16 V C -0.315 175.824 176.094 0.075 0.000 1.034 16 V CA -0.953 61.385 62.300 0.064 0.000 0.865 16 V CB 2.345 34.197 31.823 0.050 0.000 0.995 16 V HN -0.099 nan 8.190 nan 0.000 0.424 17 V N 5.863 125.813 119.914 0.059 0.000 2.487 17 V HA 0.478 4.598 4.120 -0.000 0.000 0.298 17 V C -0.450 175.670 176.094 0.043 0.000 1.028 17 V CA -0.672 61.668 62.300 0.067 0.000 0.860 17 V CB 1.736 33.582 31.823 0.039 0.000 0.991 17 V HN 0.603 nan 8.190 nan 0.000 0.427 18 L N 5.800 127.044 121.223 0.035 0.000 2.349 18 L HA 0.556 4.896 4.340 -0.000 0.000 0.275 18 L C 0.067 176.956 176.870 0.032 0.000 1.115 18 L CA 0.549 55.398 54.840 0.015 0.000 0.820 18 L CB 0.946 42.987 42.059 -0.029 0.000 1.135 18 L HN 0.568 nan 8.230 nan 0.000 0.445 19 M N 5.979 125.605 119.600 0.043 0.000 2.090 19 M HA 0.373 4.853 4.480 -0.000 0.000 0.277 19 M C -2.574 173.712 176.300 -0.023 0.000 0.935 19 M CA -1.503 53.823 55.300 0.043 0.000 0.966 19 M CB 2.205 34.903 32.600 0.164 0.000 1.635 19 M HN 0.271 nan 8.290 nan 0.000 0.446 20 P HA 0.236 nan 4.420 nan 0.000 0.278 20 P C 0.459 177.362 177.300 -0.661 0.000 1.258 20 P CA -0.165 62.799 63.100 -0.228 0.000 0.811 20 P CB 1.200 32.838 31.700 -0.104 0.000 1.063 21 G N 0.047 108.482 108.800 -0.609 0.000 2.422 21 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.218 21 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.218 21 G C 0.332 175.064 174.900 -0.279 0.000 1.140 21 G CA 0.532 45.277 45.100 -0.591 0.000 0.775 21 G HN 0.545 nan 8.290 nan 0.000 0.545 22 D N 0.123 120.415 120.400 -0.180 0.000 2.317 22 D HA 0.258 4.898 4.640 -0.000 0.000 0.234 22 D C -1.100 175.156 176.300 -0.074 0.000 1.112 22 D CA -2.631 51.312 54.000 -0.095 0.000 0.840 22 D CB 2.127 42.885 40.800 -0.069 0.000 1.078 22 D HN -0.003 nan 8.370 nan 0.000 0.486 23 P HA -0.118 nan 4.420 nan 0.000 0.220 23 P C 1.632 178.971 177.300 0.066 0.000 1.148 23 P CA 0.741 63.842 63.100 0.001 0.000 0.803 23 P CB 0.421 32.117 31.700 -0.007 0.000 0.782 24 L N -0.751 120.491 121.223 0.033 0.000 2.141 24 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 24 L C 3.060 179.959 176.870 0.050 0.000 1.094 24 L CA 1.065 55.931 54.840 0.044 0.000 0.763 24 L CB -0.775 41.289 42.059 0.009 0.000 0.908 24 L HN -0.071 nan 8.230 nan 0.000 0.437 25 R N 0.591 121.102 120.500 0.018 0.000 2.092 25 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 25 R C 2.382 178.733 176.300 0.085 0.000 1.119 25 R CA 1.243 57.369 56.100 0.043 0.000 0.970 25 R CB -0.140 30.152 30.300 -0.013 0.000 0.864 25 R HN 0.325 nan 8.270 nan 0.000 0.440 26 A N 1.349 124.207 122.820 0.063 0.000 1.902 26 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 26 A C 2.064 179.638 177.584 -0.018 0.000 1.181 26 A CA 1.667 53.758 52.037 0.089 0.000 0.623 26 A CB -0.473 18.628 19.000 0.169 0.000 0.818 26 A HN 0.361 nan 8.150 nan 0.000 0.443 27 K N -1.461 118.925 120.400 -0.023 0.000 2.032 27 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 27 K C 1.841 178.257 176.600 -0.307 0.000 1.048 27 K CA 1.847 57.883 56.287 -0.419 0.000 0.927 27 K CB -0.369 32.096 32.500 -0.059 0.000 0.712 27 K HN 0.415 nan 8.250 nan 0.000 0.441 28 F N 1.426 121.273 119.950 -0.172 0.000 2.134 28 F HA -0.166 4.361 4.527 0.001 0.000 0.299 28 F C 1.793 177.568 175.800 -0.042 0.000 1.097 28 F CA 1.433 59.370 58.000 -0.105 0.000 1.264 28 F CB -0.067 38.897 39.000 -0.059 0.000 1.001 28 F HN -0.004 nan 8.300 nan 0.000 0.479 29 I N 0.233 120.838 120.570 0.057 0.000 2.179 29 I HA -0.328 3.842 4.170 -0.000 0.000 0.242 29 I C 2.720 178.826 176.117 -0.018 0.000 1.088 29 I CA 1.302 62.657 61.300 0.093 0.000 1.357 29 I CB -0.947 37.086 38.000 0.055 0.000 1.051 29 I HN 0.235 nan 8.210 nan 0.000 0.409 30 A N 0.352 123.058 122.820 -0.189 0.000 1.902 30 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 30 A C 2.216 179.658 177.584 -0.238 0.000 1.181 30 A CA 1.821 53.721 52.037 -0.230 0.000 0.623 30 A CB -0.600 18.092 19.000 -0.514 0.000 0.818 30 A HN 0.479 nan 8.150 nan 0.000 0.443 31 E N -1.163 118.823 120.200 -0.356 0.000 2.208 31 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 31 E C 1.803 178.200 176.600 -0.340 0.000 0.988 31 E CA 1.338 57.548 56.400 -0.318 0.000 0.828 31 E CB -0.115 29.391 29.700 -0.322 0.000 0.763 31 E HN 0.611 nan 8.360 nan 0.000 0.478 32 T N -0.204 114.069 114.554 -0.469 0.000 2.976 32 T HA 0.035 4.385 4.350 -0.000 0.000 0.257 32 T C 1.142 175.534 174.700 -0.513 0.000 1.051 32 T CA 0.642 62.379 62.100 -0.606 0.000 1.141 32 T CB 0.008 68.264 68.868 -1.020 0.000 0.881 32 T HN 0.072 nan 8.240 nan 0.000 0.461 33 F N 0.325 120.176 119.950 -0.164 0.000 2.717 33 F HA 0.465 4.991 4.527 -0.001 0.000 0.297 33 F C 0.549 176.390 175.800 0.067 0.000 1.113 33 F CA -0.214 57.775 58.000 -0.019 0.000 1.319 33 F CB 0.414 39.393 39.000 -0.035 0.000 1.097 33 F HN -0.053 nan 8.300 nan 0.000 0.595 34 L N 0.162 121.472 121.223 0.144 0.000 2.330 34 L HA 0.534 4.873 4.340 -0.000 0.000 0.271 34 L C -0.660 176.233 176.870 0.038 0.000 1.013 34 L CA -1.110 53.803 54.840 0.122 0.000 0.816 34 L CB 1.451 43.564 42.059 0.090 0.000 1.287 34 L HN -0.172 nan 8.230 nan 0.000 0.435 35 Q N 0.224 120.049 119.800 0.041 0.000 2.257 35 Q HA 0.295 4.635 4.340 -0.000 0.000 0.262 35 Q C -0.912 175.096 176.000 0.012 0.000 0.997 35 Q CA -0.386 55.421 55.803 0.007 0.000 0.873 35 Q CB 1.183 29.920 28.738 -0.002 0.000 1.312 35 Q HN 0.427 nan 8.270 nan 0.000 0.450 36 D N -0.065 120.336 120.400 0.001 0.000 2.705 36 D HA -0.146 4.494 4.640 -0.000 0.000 0.240 36 D C -1.039 175.271 176.300 0.017 0.000 1.137 36 D CA 0.391 54.395 54.000 0.006 0.000 0.677 36 D CB -1.147 39.657 40.800 0.007 0.000 1.049 36 D HN 0.157 nan 8.370 nan 0.000 0.427 37 V N 0.761 120.687 119.914 0.019 0.000 2.583 37 V HA 0.306 4.426 4.120 -0.000 0.000 0.287 37 V C 1.051 177.185 176.094 0.068 0.000 1.051 37 V CA 0.009 62.337 62.300 0.047 0.000 1.010 37 V CB 1.736 33.573 31.823 0.023 0.000 0.988 37 V HN 0.082 nan 8.190 nan 0.000 0.478 38 R N 2.598 123.150 120.500 0.086 0.000 2.686 38 R HA 0.409 4.749 4.340 -0.000 0.000 0.286 38 R C -0.558 175.789 176.300 0.079 0.000 0.969 38 R CA -0.777 55.358 56.100 0.057 0.000 0.898 38 R CB 2.413 32.704 30.300 -0.014 0.000 1.183 38 R HN 0.774 nan 8.270 nan 0.000 0.456 39 E N 2.050 122.263 120.200 0.022 0.000 2.290 39 E HA 0.090 4.440 4.350 -0.000 0.000 0.277 39 E C 0.484 176.908 176.600 -0.295 0.000 1.035 39 E CA -0.191 56.050 56.400 -0.265 0.000 0.873 39 E CB 1.006 30.568 29.700 -0.230 0.000 1.029 39 E HN 0.506 nan 8.360 nan 0.000 0.419 40 V N 1.224 120.881 119.914 -0.429 0.000 3.548 40 V HA 0.347 4.467 4.120 -0.000 0.000 0.279 40 V C 0.280 176.169 176.094 -0.342 0.000 1.446 40 V CA -0.261 61.799 62.300 -0.400 0.000 1.023 40 V CB 0.157 31.614 31.823 -0.609 0.000 0.820 40 V HN 0.594 nan 8.190 nan 0.000 0.438 41 N N 1.256 119.758 118.700 -0.331 0.000 2.264 41 N HA 0.367 5.107 4.740 -0.000 0.000 0.288 41 N C -0.680 174.712 175.510 -0.197 0.000 1.094 41 N CA 0.361 53.302 53.050 -0.180 0.000 0.817 41 N CB 2.149 40.600 38.487 -0.061 0.000 1.604 41 N HN 0.550 nan 8.380 nan 0.000 0.473 42 N N 0.996 119.635 118.700 -0.102 0.000 2.039 42 N HA 0.056 4.796 4.740 -0.000 0.000 0.228 42 N C -0.876 174.625 175.510 -0.015 0.000 1.369 42 N CA -0.309 52.695 53.050 -0.076 0.000 0.806 42 N CB 0.605 39.043 38.487 -0.082 0.000 1.190 42 N HN 0.020 nan 8.380 nan 0.000 0.506 43 V N 2.260 122.184 119.914 0.017 0.000 2.694 43 V HA 0.010 4.130 4.120 -0.000 0.000 0.306 43 V C 1.165 177.307 176.094 0.081 0.000 1.054 43 V CA 0.483 62.813 62.300 0.051 0.000 1.161 43 V CB 0.122 31.989 31.823 0.074 0.000 0.916 43 V HN 0.505 nan 8.190 nan 0.000 0.490 44 R N 2.646 123.189 120.500 0.072 0.000 3.946 44 R HA -0.237 4.103 4.340 -0.000 0.000 0.329 44 R C 1.265 177.603 176.300 0.063 0.000 1.209 44 R CA 0.716 56.866 56.100 0.084 0.000 0.909 44 R CB -1.866 28.522 30.300 0.147 0.000 1.355 44 R HN 1.553 nan 8.270 nan 0.000 0.539 45 G N -0.259 108.562 108.800 0.035 0.000 2.155 45 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.257 45 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.257 45 G C 0.112 175.010 174.900 -0.003 0.000 0.983 45 G CA 0.475 45.584 45.100 0.015 0.000 0.676 45 G HN 0.259 nan 8.290 nan 0.000 0.528 46 M N 1.592 121.185 119.600 -0.012 0.000 3.213 46 M HA 0.539 5.019 4.480 -0.000 0.000 0.275 46 M C 0.348 176.568 176.300 -0.133 0.000 1.424 46 M CA -1.423 53.820 55.300 -0.095 0.000 1.561 46 M CB -0.308 32.189 32.600 -0.171 0.000 1.109 46 M HN 0.011 nan 8.290 nan 0.000 0.552 47 L N 2.257 123.422 121.223 -0.097 0.000 2.540 47 L HA 0.417 4.757 4.340 -0.000 0.000 0.276 47 L C 0.909 177.638 176.870 -0.235 0.000 1.212 47 L CA 0.256 54.990 54.840 -0.177 0.000 0.893 47 L CB -0.393 41.683 42.059 0.029 0.000 1.138 47 L HN 0.697 nan 8.230 nan 0.000 0.491 48 G N 2.757 111.262 108.800 -0.492 0.000 2.563 48 G HA2 0.739 4.699 3.960 -0.000 0.000 0.302 48 G HA3 0.739 4.699 3.960 -0.000 0.000 0.302 48 G C -1.619 172.824 174.900 -0.762 0.000 1.301 48 G CA -0.323 44.576 45.100 -0.335 0.000 0.965 48 G HN 0.260 nan 8.290 nan 0.000 0.480 49 F N -0.666 119.250 119.950 -0.057 0.000 2.631 49 F HA 0.673 5.199 4.527 -0.002 0.000 0.308 49 F C 0.076 175.820 175.800 -0.093 0.000 1.097 49 F CA -0.729 57.219 58.000 -0.087 0.000 0.952 49 F CB 2.976 41.951 39.000 -0.042 0.000 1.307 49 F HN 0.386 nan 8.300 nan 0.000 0.450 50 T N 0.793 115.388 114.554 0.069 0.000 2.881 50 T HA 0.754 5.104 4.350 -0.000 0.000 0.290 50 T C -0.205 174.530 174.700 0.058 0.000 1.000 50 T CA -0.792 61.326 62.100 0.031 0.000 0.978 50 T CB 1.828 70.652 68.868 -0.075 0.000 0.997 50 T HN 0.978 nan 8.240 nan 0.000 0.443 51 G N 1.247 110.088 108.800 0.069 0.000 2.947 51 G HA2 0.786 4.746 3.960 -0.000 0.000 0.293 51 G HA3 0.786 4.746 3.960 -0.000 0.000 0.293 51 G C -0.901 174.042 174.900 0.072 0.000 1.243 51 G CA -0.573 44.564 45.100 0.061 0.000 0.802 51 G HN 0.861 nan 8.290 nan 0.000 0.560 52 T N -2.725 111.875 114.554 0.078 0.000 2.893 52 T HA 0.646 4.995 4.350 -0.000 0.000 0.291 52 T C -1.567 173.227 174.700 0.156 0.000 1.028 52 T CA -0.584 61.575 62.100 0.097 0.000 0.995 52 T CB 2.090 70.991 68.868 0.055 0.000 1.051 52 T HN 0.699 nan 8.240 nan 0.000 0.470 53 Y N 1.823 122.143 120.300 0.033 0.000 2.331 53 Y HA 0.413 4.962 4.550 -0.001 0.000 0.334 53 Y C 0.448 176.367 175.900 0.032 0.000 0.960 53 Y CA -0.787 57.338 58.100 0.041 0.000 1.130 53 Y CB 1.074 39.562 38.460 0.047 0.000 1.164 53 Y HN 0.938 nan 8.280 nan 0.000 0.458 54 K N 4.907 125.036 120.400 -0.451 0.000 3.078 54 K HA -0.279 4.041 4.320 -0.000 0.000 0.261 54 K C 0.946 177.480 176.600 -0.111 0.000 0.947 54 K CA 1.047 57.145 56.287 -0.316 0.000 0.702 54 K CB -1.680 30.570 32.500 -0.416 0.000 1.318 54 K HN 1.269 nan 8.250 nan 0.000 0.473 55 G N -0.296 108.473 108.800 -0.052 0.000 2.225 55 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.254 55 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.254 55 G C 0.056 174.972 174.900 0.026 0.000 0.988 55 G CA 0.337 45.432 45.100 -0.010 0.000 0.625 55 G HN 0.347 nan 8.290 nan 0.000 0.527 56 R N 1.095 121.628 120.500 0.056 0.000 2.312 56 R HA 0.430 4.770 4.340 -0.000 0.000 0.311 56 R C 0.299 176.656 176.300 0.095 0.000 1.004 56 R CA -0.587 55.562 56.100 0.080 0.000 0.902 56 R CB 0.686 31.052 30.300 0.109 0.000 1.073 56 R HN 0.286 nan 8.270 nan 0.000 0.457 57 K N 4.313 124.759 120.400 0.077 0.000 2.451 57 K HA 0.107 4.427 4.320 -0.000 0.000 0.280 57 K C -0.489 176.165 176.600 0.090 0.000 1.020 57 K CA 0.208 56.541 56.287 0.077 0.000 1.008 57 K CB 0.447 32.987 32.500 0.067 0.000 0.917 57 K HN 0.376 nan 8.250 nan 0.000 0.478 58 I N 2.338 122.964 120.570 0.093 0.000 2.656 58 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 58 I C -0.525 175.651 176.117 0.098 0.000 1.144 58 I CA -0.572 60.782 61.300 0.090 0.000 1.038 58 I CB 2.054 40.102 38.000 0.080 0.000 1.244 58 I HN 0.567 nan 8.210 nan 0.000 0.420 59 S N 3.678 119.450 115.700 0.121 0.000 2.638 59 S HA 0.745 5.215 4.470 -0.000 0.000 0.298 59 S C -0.710 173.978 174.600 0.146 0.000 1.111 59 S CA -0.638 57.659 58.200 0.161 0.000 1.027 59 S CB 2.866 66.247 63.200 0.303 0.000 1.064 59 S HN 0.431 nan 8.310 nan 0.000 0.525 60 V N 3.663 123.685 119.914 0.180 0.000 2.668 60 V HA 0.761 4.880 4.120 -0.000 0.000 0.304 60 V C -1.309 174.909 176.094 0.208 0.000 1.071 60 V CA -0.476 61.917 62.300 0.154 0.000 0.894 60 V CB 1.577 33.463 31.823 0.105 0.000 1.008 60 V HN 0.950 nan 8.190 nan 0.000 0.425 61 M N 5.535 125.205 119.600 0.116 0.000 2.371 61 M HA 0.714 5.194 4.480 -0.000 0.000 0.287 61 M C 0.045 176.308 176.300 -0.061 0.000 1.149 61 M CA -0.214 55.119 55.300 0.055 0.000 0.929 61 M CB 2.050 34.681 32.600 0.052 0.000 1.683 61 M HN 0.839 nan 8.290 nan 0.000 0.470 62 G N 2.123 110.850 108.800 -0.122 0.000 2.544 62 G HA2 0.179 4.139 3.960 -0.000 0.000 0.242 62 G HA3 0.179 4.139 3.960 -0.000 0.000 0.242 62 G C 0.173 174.870 174.900 -0.339 0.000 1.247 62 G CA -0.121 44.838 45.100 -0.235 0.000 0.840 62 G HN 1.018 nan 8.290 nan 0.000 0.578 63 H N 0.477 119.431 119.070 -0.193 0.000 3.058 63 H HA 0.390 4.946 4.556 -0.000 0.000 0.266 63 H C 1.060 176.399 175.328 0.018 0.000 1.135 63 H CA -0.144 55.807 56.048 -0.162 0.000 1.174 63 H CB 0.271 30.027 29.762 -0.009 0.000 1.581 63 H HN 1.227 nan 8.280 nan 0.000 0.553 64 G N 1.938 110.791 108.800 0.088 0.000 2.782 64 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.228 64 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.228 64 G C -0.481 174.567 174.900 0.248 0.000 1.372 64 G CA -0.185 45.011 45.100 0.160 0.000 0.862 64 G HN 0.275 nan 8.290 nan 0.000 0.547 65 M N 1.210 120.901 119.600 0.151 0.000 2.209 65 M HA 0.555 5.035 4.480 -0.000 0.000 0.355 65 M C 0.747 177.114 176.300 0.112 0.000 1.171 65 M CA 0.776 56.156 55.300 0.133 0.000 1.069 65 M CB 1.081 33.721 32.600 0.067 0.000 1.622 65 M HN 2.481 nan 8.290 nan 0.000 0.459 66 G N 2.070 110.927 108.800 0.095 0.000 2.629 66 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 66 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 66 G C 0.127 175.026 174.900 -0.002 0.000 1.232 66 G CA -0.933 44.196 45.100 0.049 0.000 0.803 66 G HN 0.782 nan 8.290 nan 0.000 0.638 67 I N 1.022 121.576 120.570 -0.027 0.000 2.151 67 I HA -0.140 4.030 4.170 -0.000 0.000 0.243 67 I C 0.121 176.207 176.117 -0.051 0.000 1.080 67 I CA 2.094 63.358 61.300 -0.060 0.000 1.339 67 I CB -0.731 37.233 38.000 -0.061 0.000 1.039 67 I HN 0.422 nan 8.210 nan 0.000 0.409 68 P HA -0.127 nan 4.420 nan 0.000 0.217 68 P C 1.886 179.149 177.300 -0.062 0.000 1.151 68 P CA 1.316 64.391 63.100 -0.042 0.000 0.828 68 P CB 0.071 31.756 31.700 -0.024 0.000 0.788 69 S N -0.503 115.187 115.700 -0.018 0.000 2.343 69 S HA -0.181 4.289 4.470 -0.000 0.000 0.219 69 S C 2.109 176.739 174.600 0.050 0.000 1.033 69 S CA 1.781 59.993 58.200 0.020 0.000 1.014 69 S CB -1.261 62.017 63.200 0.130 0.000 0.915 69 S HN 0.355 nan 8.310 nan 0.000 0.435 70 C N 0.890 120.213 119.300 0.038 0.000 2.448 70 C HA 0.188 4.648 4.460 -0.000 0.000 0.280 70 C C 2.720 177.687 174.990 -0.039 0.000 1.398 70 C CA 0.590 59.612 59.018 0.007 0.000 1.774 70 C CB -1.714 25.789 27.740 -0.394 0.000 1.888 70 C HN 0.472 nan 8.230 nan 0.000 0.519 71 S N 1.642 117.294 115.700 -0.082 0.000 2.382 71 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 71 S C 1.700 176.221 174.600 -0.131 0.000 1.027 71 S CA 1.757 59.908 58.200 -0.082 0.000 0.991 71 S CB -0.392 62.769 63.200 -0.065 0.000 0.823 71 S HN 0.712 nan 8.310 nan 0.000 0.469 72 I N 0.088 120.517 120.570 -0.236 0.000 2.142 72 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 72 I C 2.015 177.914 176.117 -0.363 0.000 1.078 72 I CA 1.429 62.482 61.300 -0.412 0.000 1.343 72 I CB -0.378 37.166 38.000 -0.759 0.000 1.046 72 I HN 0.263 nan 8.210 nan 0.000 0.405 73 Y N 0.616 120.827 120.300 -0.149 0.000 2.200 73 Y HA -0.183 4.366 4.550 -0.001 0.000 0.290 73 Y C 2.594 178.422 175.900 -0.120 0.000 1.137 73 Y CA 1.166 59.200 58.100 -0.110 0.000 1.163 73 Y CB -0.954 37.472 38.460 -0.056 0.000 0.988 73 Y HN 0.119 nan 8.280 nan 0.000 0.518 74 A N 0.236 123.079 122.820 0.039 0.000 1.902 74 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 74 A C 2.353 179.889 177.584 -0.079 0.000 1.181 74 A CA 1.702 53.731 52.037 -0.013 0.000 0.623 74 A CB -0.535 18.462 19.000 -0.005 0.000 0.818 74 A HN 0.227 nan 8.150 nan 0.000 0.443 75 K N 0.338 120.649 120.400 -0.150 0.000 2.009 75 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 75 K C 1.799 178.212 176.600 -0.312 0.000 1.049 75 K CA 2.094 58.166 56.287 -0.358 0.000 0.929 75 K CB -0.422 31.816 32.500 -0.438 0.000 0.714 75 K HN 0.666 nan 8.250 nan 0.000 0.440 76 E N 0.601 120.701 120.200 -0.168 0.000 2.077 76 E HA -0.159 4.190 4.350 -0.000 0.000 0.193 76 E C 2.279 178.923 176.600 0.073 0.000 0.989 76 E CA 1.083 57.461 56.400 -0.037 0.000 0.800 76 E CB -0.131 29.612 29.700 0.072 0.000 0.746 76 E HN 0.260 nan 8.360 nan 0.000 0.452 77 L N 0.649 121.870 121.223 -0.004 0.000 2.042 77 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 77 L C 2.449 179.333 176.870 0.022 0.000 1.076 77 L CA 1.063 55.874 54.840 -0.050 0.000 0.749 77 L CB -0.358 41.565 42.059 -0.227 0.000 0.893 77 L HN 0.161 nan 8.230 nan 0.000 0.432 78 I N -0.549 120.002 120.570 -0.032 0.000 2.163 78 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 78 I C 2.671 178.770 176.117 -0.029 0.000 1.081 78 I CA 1.969 63.260 61.300 -0.015 0.000 1.353 78 I CB -0.512 37.482 38.000 -0.010 0.000 1.054 78 I HN 0.391 nan 8.210 nan 0.000 0.407 79 T N -3.137 111.350 114.554 -0.112 0.000 3.014 79 T HA -0.007 4.343 4.350 -0.000 0.000 0.263 79 T C 1.269 175.902 174.700 -0.112 0.000 1.078 79 T CA 0.846 62.882 62.100 -0.106 0.000 1.135 79 T CB -0.103 68.649 68.868 -0.193 0.000 0.895 79 T HN 0.157 nan 8.240 nan 0.000 0.480 80 D N -0.286 120.030 120.400 -0.141 0.000 2.423 80 D HA 0.255 4.895 4.640 -0.000 0.000 0.208 80 D C 0.439 176.363 176.300 -0.627 0.000 1.068 80 D CA 0.236 54.020 54.000 -0.360 0.000 0.860 80 D CB 0.167 40.725 40.800 -0.404 0.000 0.992 80 D HN 0.485 nan 8.370 nan 0.000 0.504 81 F N -0.471 119.467 119.950 -0.019 0.000 2.781 81 F HA 0.305 4.831 4.527 -0.002 0.000 0.322 81 F C 1.496 177.317 175.800 0.035 0.000 1.108 81 F CA -0.222 57.797 58.000 0.033 0.000 1.179 81 F CB 1.114 40.125 39.000 0.018 0.000 1.072 81 F HN -0.045 nan 8.300 nan 0.000 0.545 82 G N 1.324 110.186 108.800 0.104 0.000 2.179 82 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.257 82 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.257 82 G C 0.161 175.117 174.900 0.093 0.000 1.010 82 G CA 0.199 45.347 45.100 0.081 0.000 0.736 82 G HN 0.154 nan 8.290 nan 0.000 0.513 83 V N 0.681 120.649 119.914 0.091 0.000 2.599 83 V HA 0.145 4.265 4.120 -0.000 0.000 0.300 83 V C 1.547 177.676 176.094 0.058 0.000 1.034 83 V CA 0.654 62.994 62.300 0.068 0.000 1.115 83 V CB 1.299 33.132 31.823 0.015 0.000 0.934 83 V HN 0.310 nan 8.190 nan 0.000 0.485 84 K N 3.342 123.778 120.400 0.060 0.000 2.276 84 K HA 0.242 4.562 4.320 -0.000 0.000 0.198 84 K C 0.340 176.970 176.600 0.051 0.000 1.052 84 K CA 0.654 56.974 56.287 0.055 0.000 0.984 84 K CB 0.356 32.888 32.500 0.053 0.000 0.836 84 K HN 0.519 nan 8.250 nan 0.000 0.490 85 K N 0.670 121.098 120.400 0.048 0.000 2.482 85 K HA 0.477 4.797 4.320 -0.000 0.000 0.251 85 K C -0.925 175.702 176.600 0.044 0.000 0.936 85 K CA -0.397 55.917 56.287 0.044 0.000 0.791 85 K CB 2.460 34.982 32.500 0.036 0.000 1.213 85 K HN -0.137 nan 8.250 nan 0.000 0.428 86 I N 4.151 124.753 120.570 0.053 0.000 2.436 86 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 86 I C -0.552 175.604 176.117 0.066 0.000 1.010 86 I CA -0.795 60.538 61.300 0.055 0.000 1.098 86 I CB 1.598 39.634 38.000 0.059 0.000 1.266 86 I HN 0.408 nan 8.210 nan 0.000 0.434 87 I N 6.267 126.868 120.570 0.052 0.000 2.359 87 I HA 0.349 4.519 4.170 -0.000 0.000 0.284 87 I C 0.243 176.395 176.117 0.059 0.000 1.018 87 I CA -0.592 60.739 61.300 0.050 0.000 1.173 87 I CB 1.224 39.232 38.000 0.012 0.000 1.326 87 I HN 0.558 nan 8.210 nan 0.000 0.462 88 R N 6.430 126.980 120.500 0.083 0.000 2.442 88 R HA 0.347 4.687 4.340 -0.000 0.000 0.291 88 R C -0.691 175.653 176.300 0.073 0.000 1.069 88 R CA -0.248 55.917 56.100 0.109 0.000 1.022 88 R CB 0.829 31.188 30.300 0.098 0.000 0.976 88 R HN 0.523 nan 8.270 nan 0.000 0.443 89 V N 2.501 122.453 119.914 0.062 0.000 2.276 89 V HA 0.628 4.748 4.120 -0.000 0.000 0.268 89 V C 0.253 176.381 176.094 0.058 0.000 1.032 89 V CA -0.468 61.853 62.300 0.034 0.000 0.810 89 V CB 0.849 32.667 31.823 -0.007 0.000 1.060 89 V HN 0.839 nan 8.190 nan 0.000 0.446 90 G N 2.908 111.750 108.800 0.071 0.000 2.820 90 G HA2 0.777 4.737 3.960 -0.000 0.000 0.291 90 G HA3 0.777 4.737 3.960 -0.000 0.000 0.291 90 G C -0.240 174.721 174.900 0.101 0.000 1.323 90 G CA -0.147 45.009 45.100 0.093 0.000 1.055 90 G HN 1.019 nan 8.290 nan 0.000 0.520 91 S N -2.418 113.354 115.700 0.121 0.000 2.747 91 S HA 0.778 5.248 4.470 -0.000 0.000 0.300 91 S C -0.049 174.575 174.600 0.040 0.000 1.121 91 S CA -0.170 58.085 58.200 0.091 0.000 0.995 91 S CB 1.055 64.394 63.200 0.232 0.000 1.113 91 S HN 1.813 nan 8.310 nan 0.000 0.547 92 C N -1.539 117.754 119.300 -0.011 0.000 3.321 92 C HA 0.929 5.389 4.460 -0.000 0.000 0.329 92 C C 0.089 175.041 174.990 -0.063 0.000 1.394 92 C CA -0.452 58.558 59.018 -0.014 0.000 1.291 92 C CB 0.715 28.439 27.740 -0.027 0.000 1.606 92 C HN 1.267 nan 8.230 nan 0.000 0.463 93 G N 0.490 109.231 108.800 -0.098 0.000 2.372 93 G HA2 0.764 4.723 3.960 -0.000 0.000 0.323 93 G HA3 0.764 4.723 3.960 -0.000 0.000 0.323 93 G C -0.134 174.598 174.900 -0.280 0.000 1.152 93 G CA 0.129 45.111 45.100 -0.197 0.000 0.906 93 G HN 1.679 nan 8.290 nan 0.000 0.460 94 A N 1.214 123.793 122.820 -0.401 0.000 2.354 94 A HA 0.543 4.863 4.320 -0.000 0.000 0.269 94 A C 1.221 178.383 177.584 -0.703 0.000 1.109 94 A CA 0.062 51.787 52.037 -0.519 0.000 0.800 94 A CB 1.191 19.835 19.000 -0.593 0.000 1.045 94 A HN 1.624 nan 8.150 nan 0.000 0.489 95 V N -0.097 119.571 119.914 -0.410 0.000 3.612 95 V HA 0.297 4.417 4.120 -0.000 0.000 0.268 95 V C 0.681 176.736 176.094 -0.066 0.000 1.365 95 V CA 0.023 62.162 62.300 -0.268 0.000 1.044 95 V CB -0.724 31.011 31.823 -0.148 0.000 0.820 95 V HN 0.704 nan 8.190 nan 0.000 0.444 96 R N 1.715 122.192 120.500 -0.038 0.000 2.459 96 R HA 0.417 4.757 4.340 -0.000 0.000 0.281 96 R C 1.689 178.086 176.300 0.161 0.000 1.050 96 R CA 0.550 56.680 56.100 0.050 0.000 1.055 96 R CB 1.256 31.569 30.300 0.022 0.000 1.045 96 R HN 0.507 nan 8.270 nan 0.000 0.495 97 T N -2.594 112.019 114.554 0.099 0.000 3.035 97 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 97 T C 0.941 175.670 174.700 0.048 0.000 1.109 97 T CA 1.130 63.266 62.100 0.061 0.000 1.119 97 T CB -0.095 68.778 68.868 0.008 0.000 0.900 97 T HN 0.694 nan 8.240 nan 0.000 0.503 98 D N 0.693 121.121 120.400 0.048 0.000 2.368 98 D HA 0.164 4.803 4.640 -0.000 0.000 0.218 98 D C -0.028 176.292 176.300 0.033 0.000 1.112 98 D CA -0.405 53.611 54.000 0.027 0.000 0.834 98 D CB -0.176 40.631 40.800 0.012 0.000 0.953 98 D HN 0.327 nan 8.370 nan 0.000 0.505 99 V N 1.000 120.953 119.914 0.064 0.000 2.417 99 V HA 0.358 4.478 4.120 -0.000 0.000 0.291 99 V C -0.017 176.133 176.094 0.093 0.000 1.024 99 V CA -0.770 61.555 62.300 0.043 0.000 0.861 99 V CB 1.983 33.804 31.823 -0.003 0.000 0.985 99 V HN -0.020 nan 8.190 nan 0.000 0.436 100 K N 3.274 123.702 120.400 0.047 0.000 2.281 100 K HA 0.589 4.909 4.320 -0.000 0.000 0.242 100 K C -0.762 175.849 176.600 0.017 0.000 0.971 100 K CA -1.204 55.116 56.287 0.056 0.000 0.834 100 K CB 2.406 34.917 32.500 0.017 0.000 1.181 100 K HN 0.380 nan 8.250 nan 0.000 0.435 101 L N 2.276 123.514 121.223 0.026 0.000 2.559 101 L HA -0.101 4.239 4.340 -0.000 0.000 0.282 101 L C 1.066 177.904 176.870 -0.054 0.000 1.232 101 L CA 1.374 56.204 54.840 -0.017 0.000 0.885 101 L CB -0.298 41.769 42.059 0.014 0.000 1.131 101 L HN 0.659 nan 8.230 nan 0.000 0.498 102 R N 0.066 120.484 120.500 -0.135 0.000 3.840 102 R HA -0.185 4.155 4.340 -0.000 0.000 0.464 102 R C -0.297 175.923 176.300 -0.134 0.000 0.986 102 R CA 0.912 56.910 56.100 -0.169 0.000 1.305 102 R CB -1.564 28.698 30.300 -0.065 0.000 1.950 102 R HN 0.674 nan 8.270 nan 0.000 0.526 103 D N 0.428 120.765 120.400 -0.106 0.000 2.399 103 D HA 0.208 4.847 4.640 -0.000 0.000 0.241 103 D C 0.054 176.292 176.300 -0.104 0.000 1.133 103 D CA 0.205 54.159 54.000 -0.077 0.000 0.890 103 D CB 0.900 41.668 40.800 -0.053 0.000 1.201 103 D HN -0.132 nan 8.370 nan 0.000 0.432 104 V N 2.325 122.195 119.914 -0.073 0.000 2.394 104 V HA 0.372 4.492 4.120 -0.000 0.000 0.282 104 V C 0.130 176.195 176.094 -0.048 0.000 1.031 104 V CA -0.669 61.589 62.300 -0.071 0.000 0.881 104 V CB 1.466 33.258 31.823 -0.051 0.000 0.982 104 V HN 0.381 nan 8.190 nan 0.000 0.451 105 V N 3.783 123.669 119.914 -0.046 0.000 2.680 105 V HA 0.704 4.823 4.120 -0.000 0.000 0.309 105 V C -0.644 175.445 176.094 -0.009 0.000 1.052 105 V CA -0.746 61.539 62.300 -0.024 0.000 0.908 105 V CB 1.979 33.787 31.823 -0.024 0.000 1.001 105 V HN 0.648 nan 8.190 nan 0.000 0.431 106 I N 3.613 124.185 120.570 0.004 0.000 2.362 106 I HA 0.583 4.752 4.170 -0.000 0.000 0.289 106 I C 0.892 177.035 176.117 0.043 0.000 0.994 106 I CA -0.484 60.826 61.300 0.017 0.000 1.158 106 I CB 1.918 39.916 38.000 -0.002 0.000 1.315 106 I HN 0.916 nan 8.210 nan 0.000 0.451 107 G N 6.563 115.414 108.800 0.085 0.000 2.807 107 G HA2 0.285 4.245 3.960 -0.000 0.000 0.316 107 G HA3 0.285 4.245 3.960 -0.000 0.000 0.316 107 G C 1.000 175.995 174.900 0.158 0.000 0.900 107 G CA -0.532 44.650 45.100 0.136 0.000 1.499 107 G HN 0.859 nan 8.290 nan 0.000 0.484 108 M N 1.878 121.522 119.600 0.074 0.000 2.296 108 M HA 0.206 4.686 4.480 -0.000 0.000 0.265 108 M C 0.851 177.158 176.300 0.011 0.000 1.064 108 M CA 1.265 56.575 55.300 0.017 0.000 1.109 108 M CB 0.268 32.881 32.600 0.020 0.000 1.396 108 M HN 0.276 nan 8.290 nan 0.000 0.430 109 G N 0.164 109.018 108.800 0.089 0.000 2.680 109 G HA2 0.762 4.722 3.960 -0.000 0.000 0.290 109 G HA3 0.762 4.722 3.960 -0.000 0.000 0.290 109 G C -2.035 172.982 174.900 0.195 0.000 1.355 109 G CA -0.511 44.658 45.100 0.115 0.000 0.903 109 G HN 0.432 nan 8.290 nan 0.000 0.474 110 A N -0.264 122.659 122.820 0.171 0.000 2.414 110 A HA 0.594 4.914 4.320 -0.000 0.000 0.286 110 A C -0.039 177.512 177.584 -0.054 0.000 1.073 110 A CA -0.527 51.535 52.037 0.042 0.000 0.727 110 A CB 0.356 19.315 19.000 -0.068 0.000 1.215 110 A HN 0.971 nan 8.150 nan 0.000 0.430 111 C N 0.627 119.865 119.300 -0.104 0.000 2.639 111 C HA 0.883 5.342 4.460 -0.000 0.000 0.360 111 C C 1.110 175.770 174.990 -0.550 0.000 1.351 111 C CA 0.110 58.994 59.018 -0.224 0.000 2.408 111 C CB 1.028 28.713 27.740 -0.091 0.000 2.517 111 C HN 0.974 nan 8.230 nan 0.000 0.696 112 T N -0.639 113.521 114.554 -0.657 0.000 2.886 112 T HA 0.330 4.679 4.350 -0.000 0.000 0.330 112 T C -0.770 173.622 174.700 -0.514 0.000 1.488 112 T CA -0.369 61.264 62.100 -0.779 0.000 1.054 112 T CB 1.111 69.757 68.868 -0.370 0.000 1.348 112 T HN 0.788 nan 8.240 nan 0.000 0.489 113 D N 1.108 121.300 120.400 -0.346 0.000 2.368 113 D HA 0.259 4.899 4.640 -0.000 0.000 0.218 113 D C 0.725 177.012 176.300 -0.021 0.000 1.112 113 D CA -0.217 53.772 54.000 -0.020 0.000 0.834 113 D CB 0.306 41.231 40.800 0.207 0.000 0.953 113 D HN 0.299 nan 8.370 nan 0.000 0.505 114 S N -0.043 115.615 115.700 -0.069 0.000 2.603 114 S HA 0.207 4.676 4.470 -0.000 0.000 0.268 114 S C 0.861 175.444 174.600 -0.027 0.000 1.317 114 S CA -0.564 57.613 58.200 -0.039 0.000 1.012 114 S CB 1.315 64.481 63.200 -0.056 0.000 0.926 114 S HN 0.097 nan 8.310 nan 0.000 0.539 115 K N 1.889 122.282 120.400 -0.013 0.000 2.404 115 K HA 0.084 4.404 4.320 -0.000 0.000 0.194 115 K C 1.641 178.236 176.600 -0.007 0.000 1.023 115 K CA 0.538 56.821 56.287 -0.006 0.000 1.094 115 K CB -0.142 32.356 32.500 -0.002 0.000 0.841 115 K HN 0.635 nan 8.250 nan 0.000 0.523 116 V N -1.821 118.084 119.914 -0.016 0.000 2.407 116 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 116 V C 1.289 177.372 176.094 -0.019 0.000 1.055 116 V CA 1.798 64.087 62.300 -0.019 0.000 1.049 116 V CB -0.649 31.158 31.823 -0.027 0.000 0.662 116 V HN 0.288 nan 8.190 nan 0.000 0.455 117 N N 0.232 118.926 118.700 -0.010 0.000 2.300 117 N HA -0.017 4.723 4.740 -0.000 0.000 0.179 117 N C 2.035 177.581 175.510 0.060 0.000 1.016 117 N CA 0.929 53.977 53.050 -0.004 0.000 0.876 117 N CB -0.204 38.315 38.487 0.053 0.000 0.979 117 N HN 0.474 nan 8.380 nan 0.000 0.432 118 R N 0.757 121.293 120.500 0.060 0.000 2.091 118 R HA -0.059 4.281 4.340 -0.000 0.000 0.238 118 R C 2.108 178.426 176.300 0.032 0.000 1.136 118 R CA 1.277 57.415 56.100 0.064 0.000 0.959 118 R CB -0.236 30.082 30.300 0.030 0.000 0.856 118 R HN 0.307 nan 8.270 nan 0.000 0.437 119 M N -0.218 119.388 119.600 0.009 0.000 2.213 119 M HA -0.169 4.310 4.480 -0.000 0.000 0.263 119 M C 2.096 178.393 176.300 -0.004 0.000 1.062 119 M CA 1.665 56.961 55.300 -0.007 0.000 1.105 119 M CB -0.218 32.375 32.600 -0.012 0.000 1.385 119 M HN 0.109 nan 8.290 nan 0.000 0.417 120 R N -1.217 119.287 120.500 0.006 0.000 2.153 120 R HA -0.025 4.315 4.340 -0.000 0.000 0.218 120 R C 0.537 176.905 176.300 0.114 0.000 1.072 120 R CA 0.727 56.828 56.100 0.002 0.000 0.990 120 R CB 0.229 30.477 30.300 -0.087 0.000 0.889 120 R HN 0.166 nan 8.270 nan 0.000 0.452 121 F N 1.054 120.953 119.950 -0.085 0.000 2.841 121 F HA 0.275 4.802 4.527 -0.000 0.000 0.358 121 F C -0.336 175.432 175.800 -0.053 0.000 1.261 121 F CA -0.782 57.200 58.000 -0.032 0.000 1.233 121 F CB 0.130 39.156 39.000 0.044 0.000 1.008 121 F HN -0.183 nan 8.300 nan 0.000 0.507 122 K N 0.860 121.191 120.400 -0.116 0.000 3.069 122 K HA -0.315 4.005 4.320 -0.000 0.000 0.267 122 K C 0.218 176.535 176.600 -0.472 0.000 1.082 122 K CA 1.159 57.283 56.287 -0.272 0.000 0.782 122 K CB -1.338 30.987 32.500 -0.291 0.000 1.230 122 K HN 0.543 nan 8.250 nan 0.000 0.488 123 D N -1.138 119.127 120.400 -0.225 0.000 3.012 123 D HA -0.170 4.470 4.640 -0.000 0.000 0.222 123 D C -0.156 176.042 176.300 -0.170 0.000 1.167 123 D CA 1.886 55.784 54.000 -0.169 0.000 0.854 123 D CB -0.749 39.952 40.800 -0.166 0.000 1.107 123 D HN 0.738 nan 8.370 nan 0.000 0.421 124 H N -0.630 118.516 119.070 0.128 0.000 2.580 124 H HA 0.483 5.039 4.556 -0.000 0.000 0.324 124 H C -0.139 175.348 175.328 0.266 0.000 1.436 124 H CA -0.807 55.343 56.048 0.170 0.000 1.464 124 H CB 0.551 30.390 29.762 0.127 0.000 1.752 124 H HN -0.100 nan 8.280 nan 0.000 0.726 125 D N 0.772 121.403 120.400 0.386 0.000 2.380 125 D HA 0.044 4.684 4.640 -0.000 0.000 0.230 125 D C -1.014 175.414 176.300 0.214 0.000 1.154 125 D CA -0.105 54.032 54.000 0.227 0.000 0.859 125 D CB -0.126 40.741 40.800 0.113 0.000 1.045 125 D HN 0.284 nan 8.370 nan 0.000 0.495 126 Y N 2.053 122.318 120.300 -0.057 0.000 2.393 126 Y HA 0.392 4.941 4.550 -0.000 0.000 0.338 126 Y C -0.060 175.698 175.900 -0.237 0.000 1.029 126 Y CA -1.333 56.491 58.100 -0.461 0.000 1.239 126 Y CB 0.689 38.741 38.460 -0.680 0.000 1.170 126 Y HN 0.414 nan 8.280 nan 0.000 0.515 127 A N 6.203 128.495 122.820 -0.880 0.000 2.457 127 A HA 0.570 4.890 4.320 -0.000 0.000 0.298 127 A C 0.150 177.239 177.584 -0.825 0.000 1.288 127 A CA -0.089 51.585 52.037 -0.605 0.000 0.956 127 A CB -0.932 17.833 19.000 -0.391 0.000 1.135 127 A HN 1.023 nan 8.150 nan 0.000 0.535 128 A N 4.198 126.787 122.820 -0.385 0.000 2.457 128 A HA 0.508 4.828 4.320 -0.000 0.000 0.298 128 A C 0.318 177.928 177.584 0.044 0.000 1.288 128 A CA -0.189 51.827 52.037 -0.035 0.000 0.956 128 A CB -0.885 18.230 19.000 0.192 0.000 1.135 128 A HN 1.168 nan 8.150 nan 0.000 0.535 129 I N -0.481 119.990 120.570 -0.165 0.000 2.693 129 I HA 0.853 5.023 4.170 -0.000 0.000 0.303 129 I C 0.369 176.006 176.117 -0.799 0.000 1.025 129 I CA -1.166 59.931 61.300 -0.340 0.000 1.086 129 I CB 2.024 39.887 38.000 -0.229 0.000 1.268 129 I HN 0.469 nan 8.210 nan 0.000 0.440 130 A N 2.663 124.941 122.820 -0.903 0.000 2.346 130 A HA 0.189 4.509 4.320 -0.000 0.000 0.252 130 A C -0.264 177.122 177.584 -0.329 0.000 1.089 130 A CA -0.158 51.399 52.037 -0.799 0.000 0.797 130 A CB 0.105 18.832 19.000 -0.455 0.000 1.047 130 A HN 0.899 nan 8.150 nan 0.000 0.494 131 D N -0.484 119.793 120.400 -0.204 0.000 2.458 131 D HA 0.080 4.720 4.640 -0.000 0.000 0.243 131 D C 0.688 176.964 176.300 -0.040 0.000 1.146 131 D CA 0.169 54.126 54.000 -0.071 0.000 0.877 131 D CB 0.093 40.869 40.800 -0.041 0.000 1.176 131 D HN 0.388 nan 8.370 nan 0.000 0.461 132 F N 3.669 123.574 119.950 -0.075 0.000 2.102 132 F HA -0.140 4.386 4.527 -0.000 0.000 0.298 132 F C 1.930 177.708 175.800 -0.036 0.000 1.105 132 F CA 1.335 59.301 58.000 -0.056 0.000 1.239 132 F CB 0.074 39.047 39.000 -0.045 0.000 0.991 132 F HN 0.440 nan 8.300 nan 0.000 0.474 133 E N 0.362 120.497 120.200 -0.109 0.000 2.110 133 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 133 E C 2.333 178.794 176.600 -0.232 0.000 0.988 133 E CA 1.656 57.933 56.400 -0.205 0.000 0.804 133 E CB -0.554 29.150 29.700 0.007 0.000 0.745 133 E HN 0.534 nan 8.360 nan 0.000 0.458 134 M N 0.278 119.787 119.600 -0.151 0.000 2.159 134 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 134 M C 2.277 178.477 176.300 -0.166 0.000 1.063 134 M CA 1.547 56.775 55.300 -0.120 0.000 1.110 134 M CB -0.500 32.058 32.600 -0.069 0.000 1.374 134 M HN 0.030 nan 8.290 nan 0.000 0.411 135 T N -0.125 114.287 114.554 -0.237 0.000 2.674 135 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 135 T C 1.851 176.373 174.700 -0.298 0.000 1.039 135 T CA 1.226 63.181 62.100 -0.240 0.000 1.150 135 T CB -0.385 68.334 68.868 -0.247 0.000 0.864 135 T HN 0.370 nan 8.240 nan 0.000 0.427 136 R N 1.257 121.444 120.500 -0.521 0.000 2.091 136 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 136 R C 2.001 178.176 176.300 -0.208 0.000 1.136 136 R CA 1.570 57.423 56.100 -0.410 0.000 0.959 136 R CB -0.435 29.528 30.300 -0.562 0.000 0.856 136 R HN 0.328 nan 8.270 nan 0.000 0.437 137 N N 0.767 119.358 118.700 -0.181 0.000 2.120 137 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 137 N C 1.676 177.140 175.510 -0.077 0.000 1.024 137 N CA 1.607 54.599 53.050 -0.097 0.000 0.852 137 N CB -0.473 37.970 38.487 -0.074 0.000 1.003 137 N HN 0.317 nan 8.380 nan 0.000 0.424 138 A N 0.777 123.544 122.820 -0.088 0.000 1.902 138 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 138 A C 2.528 180.079 177.584 -0.056 0.000 1.181 138 A CA 1.273 53.272 52.037 -0.065 0.000 0.623 138 A CB -0.752 18.212 19.000 -0.061 0.000 0.818 138 A HN 0.108 nan 8.150 nan 0.000 0.443 139 V N 0.607 120.479 119.914 -0.070 0.000 2.343 139 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 139 V C 2.156 178.229 176.094 -0.035 0.000 1.051 139 V CA 2.316 64.586 62.300 -0.050 0.000 1.036 139 V CB -0.797 30.992 31.823 -0.057 0.000 0.654 139 V HN 0.487 nan 8.190 nan 0.000 0.451 140 D N 0.391 120.767 120.400 -0.041 0.000 2.117 140 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 140 D C 2.228 178.521 176.300 -0.011 0.000 0.982 140 D CA 1.584 55.571 54.000 -0.022 0.000 0.828 140 D CB -0.352 40.433 40.800 -0.024 0.000 0.967 140 D HN 0.426 nan 8.370 nan 0.000 0.464 141 A N 1.011 123.822 122.820 -0.016 0.000 1.902 141 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 141 A C 2.303 179.887 177.584 -0.000 0.000 1.181 141 A CA 2.133 54.168 52.037 -0.003 0.000 0.623 141 A CB -0.692 18.302 19.000 -0.010 0.000 0.818 141 A HN 0.229 nan 8.150 nan 0.000 0.443 142 A N -0.005 122.810 122.820 -0.009 0.000 1.902 142 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 142 A C 2.110 179.696 177.584 0.003 0.000 1.181 142 A CA 2.120 54.154 52.037 -0.004 0.000 0.623 142 A CB -0.464 18.529 19.000 -0.012 0.000 0.818 142 A HN 0.589 nan 8.150 nan 0.000 0.443 143 K N -0.199 120.201 120.400 0.000 0.000 2.057 143 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 143 K C 2.033 178.639 176.600 0.010 0.000 1.049 143 K CA 1.408 57.697 56.287 0.004 0.000 0.931 143 K CB -0.364 32.138 32.500 0.003 0.000 0.714 143 K HN 0.332 nan 8.250 nan 0.000 0.440 144 A N 1.000 123.827 122.820 0.012 0.000 1.969 144 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 144 A C 1.788 179.386 177.584 0.024 0.000 1.169 144 A CA 1.225 53.273 52.037 0.018 0.000 0.635 144 A CB -0.227 18.785 19.000 0.021 0.000 0.810 144 A HN 0.190 nan 8.150 nan 0.000 0.445 145 K N -1.346 119.069 120.400 0.025 0.000 2.418 145 K HA 0.083 4.403 4.320 -0.000 0.000 0.195 145 K C 1.058 177.674 176.600 0.027 0.000 1.035 145 K CA 0.729 57.035 56.287 0.032 0.000 1.003 145 K CB -0.117 32.406 32.500 0.037 0.000 0.793 145 K HN 0.721 nan 8.250 nan 0.000 0.494 146 G N 1.573 110.384 108.800 0.020 0.000 2.176 146 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.252 146 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.252 146 G C -0.081 174.828 174.900 0.015 0.000 1.024 146 G CA 0.160 45.270 45.100 0.017 0.000 0.755 146 G HN 0.109 nan 8.290 nan 0.000 0.507 147 V N 1.268 121.190 119.914 0.013 0.000 2.398 147 V HA 0.360 4.480 4.120 -0.000 0.000 0.286 147 V C 0.414 176.509 176.094 0.002 0.000 1.026 147 V CA -1.365 60.941 62.300 0.009 0.000 0.868 147 V CB 1.510 33.340 31.823 0.011 0.000 0.982 147 V HN 0.363 nan 8.190 nan 0.000 0.443 148 N N 3.370 122.071 118.700 0.000 0.000 2.513 148 N HA 0.345 5.085 4.740 -0.000 0.000 0.268 148 N C -0.269 175.236 175.510 -0.009 0.000 1.180 148 N CA 0.061 53.110 53.050 -0.003 0.000 0.948 148 N CB 1.927 40.412 38.487 -0.003 0.000 1.083 148 N HN 0.619 nan 8.380 nan 0.000 0.455 149 V N -0.115 119.793 119.914 -0.009 0.000 3.074 149 V HA 0.652 4.772 4.120 -0.000 0.000 0.314 149 V C -0.195 175.894 176.094 -0.009 0.000 1.117 149 V CA -1.117 61.175 62.300 -0.013 0.000 1.014 149 V CB 2.472 34.286 31.823 -0.016 0.000 1.057 149 V HN 0.477 nan 8.190 nan 0.000 0.438 150 R N 0.991 121.485 120.500 -0.009 0.000 2.637 150 R HA 0.835 5.175 4.340 -0.000 0.000 0.291 150 R C -1.628 174.673 176.300 0.001 0.000 0.963 150 R CA -0.718 55.381 56.100 -0.002 0.000 0.901 150 R CB 2.383 32.681 30.300 -0.002 0.000 1.160 150 R HN 0.699 nan 8.270 nan 0.000 0.457 151 V N 1.744 121.663 119.914 0.008 0.000 2.448 151 V HA 0.791 4.911 4.120 -0.000 0.000 0.295 151 V C 0.471 176.580 176.094 0.025 0.000 1.025 151 V CA -0.320 61.987 62.300 0.013 0.000 0.859 151 V CB 1.463 33.291 31.823 0.009 0.000 0.988 151 V HN 1.097 nan 8.190 nan 0.000 0.431 152 G N 4.092 112.913 108.800 0.035 0.000 2.441 152 G HA2 0.171 4.130 3.960 -0.000 0.000 0.225 152 G HA3 0.171 4.130 3.960 -0.000 0.000 0.225 152 G C -1.372 173.563 174.900 0.059 0.000 1.200 152 G CA -0.782 44.344 45.100 0.044 0.000 0.947 152 G HN 0.554 nan 8.290 nan 0.000 0.484 153 N N 0.043 118.785 118.700 0.069 0.000 2.456 153 N HA 0.612 5.352 4.740 -0.000 0.000 0.288 153 N C 0.011 175.576 175.510 0.090 0.000 1.059 153 N CA -0.482 52.619 53.050 0.085 0.000 0.946 153 N CB 1.372 39.918 38.487 0.098 0.000 1.150 153 N HN 0.346 nan 8.380 nan 0.000 0.479 154 L N 1.591 122.867 121.223 0.089 0.000 2.431 154 L HA 0.502 4.842 4.340 -0.000 0.000 0.260 154 L C -0.656 176.294 176.870 0.133 0.000 1.098 154 L CA -0.740 54.154 54.840 0.091 0.000 0.800 154 L CB 0.675 42.761 42.059 0.045 0.000 1.210 154 L HN 0.485 nan 8.230 nan 0.000 0.465 155 F N -0.028 119.927 119.950 0.009 0.000 2.499 155 F HA 0.361 4.888 4.527 -0.000 0.000 0.333 155 F C -0.333 175.468 175.800 0.002 0.000 1.138 155 F CA -0.374 57.633 58.000 0.012 0.000 0.945 155 F CB 1.514 40.533 39.000 0.033 0.000 1.181 155 F HN 0.262 nan 8.300 nan 0.000 0.435 156 S N 5.576 121.096 115.700 -0.301 0.000 2.399 156 S HA 0.657 5.127 4.470 -0.000 0.000 0.301 156 S C 0.082 174.584 174.600 -0.164 0.000 1.093 156 S CA -0.568 57.538 58.200 -0.156 0.000 1.077 156 S CB 0.699 63.775 63.200 -0.207 0.000 0.980 156 S HN 0.777 nan 8.310 nan 0.000 0.494 157 A N 2.411 125.337 122.820 0.176 0.000 2.316 157 A HA 0.446 4.765 4.320 -0.000 0.000 0.284 157 A C 0.623 178.292 177.584 0.142 0.000 1.115 157 A CA -0.554 51.662 52.037 0.299 0.000 0.812 157 A CB 0.323 19.537 19.000 0.356 0.000 1.064 157 A HN 0.635 nan 8.150 nan 0.000 0.489 158 D N 0.366 120.841 120.400 0.125 0.000 2.240 158 D HA 0.101 4.741 4.640 -0.000 0.000 0.206 158 D C 0.027 176.402 176.300 0.124 0.000 0.963 158 D CA 1.176 55.233 54.000 0.094 0.000 0.863 158 D CB 0.089 40.928 40.800 0.065 0.000 0.973 158 D HN 0.453 nan 8.370 nan 0.000 0.501 159 L N 1.200 122.507 121.223 0.139 0.000 2.324 159 L HA 0.240 4.580 4.340 -0.000 0.000 0.274 159 L C 0.695 177.667 176.870 0.170 0.000 1.012 159 L CA -0.677 54.258 54.840 0.159 0.000 0.859 159 L CB 1.521 43.657 42.059 0.129 0.000 1.224 159 L HN -0.137 nan 8.230 nan 0.000 0.429 160 F N 3.225 123.182 119.950 0.012 0.000 2.091 160 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 160 F C 0.804 176.465 175.800 -0.230 0.000 1.103 160 F CA 1.438 59.362 58.000 -0.126 0.000 1.228 160 F CB 0.054 38.909 39.000 -0.242 0.000 0.984 160 F HN 0.290 nan 8.300 nan 0.000 0.477 161 Y N 1.271 121.776 120.300 0.342 0.000 2.636 161 Y HA 0.202 4.752 4.550 -0.000 0.000 0.334 161 Y C 0.672 176.634 175.900 0.103 0.000 1.286 161 Y CA -0.466 57.758 58.100 0.207 0.000 1.688 161 Y CB -0.579 38.011 38.460 0.215 0.000 1.662 161 Y HN -0.201 nan 8.280 nan 0.000 0.465 162 T N 3.886 118.510 114.554 0.116 0.000 2.884 162 T HA 0.136 4.485 4.350 -0.000 0.000 0.298 162 T C -1.086 173.626 174.700 0.021 0.000 0.998 162 T CA -1.559 60.555 62.100 0.024 0.000 1.124 162 T CB 0.843 69.622 68.868 -0.149 0.000 0.931 162 T HN 0.382 nan 8.240 nan 0.000 0.531 163 P HA 0.174 nan 4.420 nan 0.000 0.245 163 P C -0.149 177.125 177.300 -0.044 0.000 1.212 163 P CA 0.411 63.513 63.100 0.003 0.000 0.774 163 P CB 0.241 31.949 31.700 0.013 0.000 0.999 164 D N 0.623 120.956 120.400 -0.112 0.000 2.513 164 D HA 0.138 4.778 4.640 -0.000 0.000 0.295 164 D C -1.548 174.565 176.300 -0.311 0.000 1.202 164 D CA -2.108 51.794 54.000 -0.163 0.000 0.849 164 D CB 0.706 41.416 40.800 -0.151 0.000 1.116 164 D HN -0.008 nan 8.370 nan 0.000 0.502 165 P HA -0.154 nan 4.420 nan 0.000 0.226 165 P C 1.357 178.518 177.300 -0.232 0.000 1.153 165 P CA 0.416 63.339 63.100 -0.295 0.000 0.777 165 P CB 0.472 32.184 31.700 0.020 0.000 0.794 166 Q N -0.086 119.623 119.800 -0.151 0.000 2.234 166 Q HA -0.156 4.184 4.340 -0.000 0.000 0.206 166 Q C 1.986 177.899 176.000 -0.146 0.000 0.980 166 Q CA 1.204 56.952 55.803 -0.093 0.000 0.869 166 Q CB -0.575 28.128 28.738 -0.059 0.000 0.912 166 Q HN 0.122 nan 8.270 nan 0.000 0.436 167 M N -0.294 119.133 119.600 -0.289 0.000 2.267 167 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 167 M C 1.423 177.540 176.300 -0.304 0.000 1.063 167 M CA 1.407 56.512 55.300 -0.324 0.000 1.090 167 M CB -0.577 31.751 32.600 -0.453 0.000 1.392 167 M HN 0.222 nan 8.290 nan 0.000 0.422 168 F N -0.059 119.783 119.950 -0.180 0.000 2.202 168 F HA -0.258 4.269 4.527 -0.000 0.000 0.301 168 F C 1.954 177.694 175.800 -0.100 0.000 1.082 168 F CA 0.704 58.598 58.000 -0.176 0.000 1.313 168 F CB -0.638 38.274 39.000 -0.147 0.000 1.024 168 F HN 0.183 nan 8.300 nan 0.000 0.495 169 D N 0.212 120.670 120.400 0.097 0.000 2.117 169 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 169 D C 2.447 178.789 176.300 0.071 0.000 0.987 169 D CA 1.159 55.201 54.000 0.070 0.000 0.829 169 D CB -0.614 40.213 40.800 0.046 0.000 0.961 169 D HN 0.085 nan 8.370 nan 0.000 0.460 170 V N 0.977 120.924 119.914 0.055 0.000 2.358 170 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 170 V C 2.515 178.717 176.094 0.180 0.000 1.047 170 V CA 1.330 63.703 62.300 0.121 0.000 1.035 170 V CB -0.445 31.402 31.823 0.040 0.000 0.658 170 V HN 0.199 nan 8.190 nan 0.000 0.452 171 M N -0.284 119.354 119.600 0.064 0.000 2.080 171 M HA -0.251 4.229 4.480 -0.000 0.000 0.260 171 M C 2.302 178.675 176.300 0.122 0.000 1.068 171 M CA 2.277 57.627 55.300 0.083 0.000 1.109 171 M CB -0.581 32.007 32.600 -0.020 0.000 1.342 171 M HN 0.405 nan 8.290 nan 0.000 0.405 172 E N 0.930 121.182 120.200 0.087 0.000 2.077 172 E HA -0.253 4.096 4.350 -0.000 0.000 0.193 172 E C 2.012 178.640 176.600 0.046 0.000 0.989 172 E CA 1.409 57.844 56.400 0.058 0.000 0.800 172 E CB -0.014 29.713 29.700 0.045 0.000 0.746 172 E HN 0.383 nan 8.360 nan 0.000 0.452 173 K N -0.491 119.942 120.400 0.055 0.000 2.152 173 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 173 K C 1.187 177.666 176.600 -0.201 0.000 1.048 173 K CA 1.404 57.661 56.287 -0.050 0.000 0.933 173 K CB -0.137 32.349 32.500 -0.023 0.000 0.721 173 K HN 0.230 nan 8.250 nan 0.000 0.447 174 Y N -0.190 120.124 120.300 0.023 0.000 2.461 174 Y HA 0.180 4.730 4.550 -0.000 0.000 0.277 174 Y C 1.231 177.151 175.900 0.033 0.000 1.182 174 Y CA 0.487 58.605 58.100 0.031 0.000 1.276 174 Y CB 0.794 39.280 38.460 0.043 0.000 1.087 174 Y HN 0.361 nan 8.280 nan 0.000 0.519 175 G N 0.523 109.368 108.800 0.075 0.000 2.148 175 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.254 175 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.254 175 G C -0.005 174.941 174.900 0.075 0.000 0.981 175 G CA -0.119 45.014 45.100 0.055 0.000 0.670 175 G HN 0.170 nan 8.290 nan 0.000 0.528 176 I N 0.598 121.232 120.570 0.107 0.000 2.821 176 I HA 0.057 4.227 4.170 -0.000 0.000 0.294 176 I C 1.908 178.055 176.117 0.050 0.000 1.210 176 I CA 0.263 61.625 61.300 0.103 0.000 1.430 176 I CB 0.727 38.813 38.000 0.144 0.000 1.356 176 I HN 0.164 nan 8.210 nan 0.000 0.563 177 L N 5.329 126.578 121.223 0.042 0.000 2.249 177 L HA 0.265 4.605 4.340 -0.000 0.000 0.207 177 L C 1.076 177.932 176.870 -0.023 0.000 1.090 177 L CA 0.418 55.263 54.840 0.007 0.000 0.802 177 L CB -0.373 41.693 42.059 0.012 0.000 0.947 177 L HN 0.790 nan 8.230 nan 0.000 0.453 178 G N -0.935 107.864 108.800 -0.001 0.000 2.720 178 G HA2 0.504 4.464 3.960 -0.000 0.000 0.295 178 G HA3 0.504 4.464 3.960 -0.000 0.000 0.295 178 G C -1.811 173.106 174.900 0.029 0.000 1.437 178 G CA -0.365 44.719 45.100 -0.027 0.000 0.886 178 G HN -0.290 nan 8.290 nan 0.000 0.509 179 V N 1.561 121.476 119.914 0.002 0.000 2.370 179 V HA 0.600 4.720 4.120 -0.000 0.000 0.283 179 V C 0.084 176.224 176.094 0.076 0.000 1.023 179 V CA -0.397 61.957 62.300 0.091 0.000 0.857 179 V CB 0.695 32.544 31.823 0.044 0.000 0.985 179 V HN 1.036 nan 8.190 nan 0.000 0.443 180 E N 4.415 124.683 120.200 0.114 0.000 2.489 180 E HA 0.660 5.010 4.350 -0.000 0.000 0.201 180 E C -0.344 176.324 176.600 0.112 0.000 0.752 180 E CA -0.837 55.622 56.400 0.098 0.000 0.948 180 E CB 1.230 30.967 29.700 0.063 0.000 1.871 180 E HN 0.315 nan 8.360 nan 0.000 0.383 181 M N -0.622 119.024 119.600 0.077 0.000 2.621 181 M HA 0.354 4.834 4.480 -0.000 0.000 0.421 181 M C -0.469 175.822 176.300 -0.015 0.000 1.180 181 M CA 0.236 55.573 55.300 0.062 0.000 0.875 181 M CB 0.809 33.477 32.600 0.113 0.000 1.572 181 M HN 0.465 nan 8.290 nan 0.000 0.541 182 E N -0.104 120.049 120.200 -0.078 0.000 2.661 182 E HA 0.313 4.663 4.350 -0.000 0.000 0.202 182 E C 1.757 178.195 176.600 -0.270 0.000 0.911 182 E CA 0.693 56.988 56.400 -0.176 0.000 1.581 182 E CB -0.017 29.540 29.700 -0.238 0.000 1.667 182 E HN 0.275 nan 8.360 nan 0.000 0.911 183 A N 1.629 124.265 122.820 -0.306 0.000 1.884 183 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 183 A C 2.347 179.518 177.584 -0.690 0.000 1.197 183 A CA 2.515 54.198 52.037 -0.590 0.000 0.637 183 A CB -1.045 17.629 19.000 -0.543 0.000 0.827 183 A HN 0.277 nan 8.150 nan 0.000 0.450 184 A N -0.929 121.666 122.820 -0.376 0.000 1.972 184 A HA 0.136 4.455 4.320 -0.000 0.000 0.219 184 A C 2.348 179.860 177.584 -0.120 0.000 1.169 184 A CA 1.952 53.869 52.037 -0.200 0.000 0.635 184 A CB -1.218 17.690 19.000 -0.153 0.000 0.810 184 A HN 0.772 nan 8.150 nan 0.000 0.446 185 G N -0.075 108.629 108.800 -0.160 0.000 2.394 185 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.214 185 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.214 185 G C 1.509 176.362 174.900 -0.077 0.000 1.176 185 G CA 0.968 46.008 45.100 -0.101 0.000 0.786 185 G HN 0.460 nan 8.290 nan 0.000 0.533 186 I N -0.505 119.974 120.570 -0.151 0.000 2.226 186 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 186 I C 2.468 178.652 176.117 0.112 0.000 1.100 186 I CA 1.030 62.286 61.300 -0.072 0.000 1.374 186 I CB -0.274 37.633 38.000 -0.154 0.000 1.057 186 I HN 0.236 nan 8.210 nan 0.000 0.413 187 Y N 0.459 120.765 120.300 0.011 0.000 2.242 187 Y HA -0.164 4.386 4.550 -0.001 0.000 0.291 187 Y C 2.702 178.648 175.900 0.077 0.000 1.137 187 Y CA 0.421 58.551 58.100 0.051 0.000 1.181 187 Y CB -0.553 37.941 38.460 0.055 0.000 0.989 187 Y HN 0.199 nan 8.280 nan 0.000 0.527 188 G N -0.376 108.540 108.800 0.194 0.000 2.402 188 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.216 188 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.216 188 G C 1.678 176.574 174.900 -0.006 0.000 1.162 188 G CA 1.018 46.125 45.100 0.012 0.000 0.777 188 G HN 0.226 nan 8.290 nan 0.000 0.539 189 V N 1.475 121.436 119.914 0.078 0.000 2.358 189 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 189 V C 3.317 179.543 176.094 0.220 0.000 1.047 189 V CA 1.972 64.382 62.300 0.183 0.000 1.035 189 V CB -0.708 31.207 31.823 0.153 0.000 0.658 189 V HN 0.465 nan 8.190 nan 0.000 0.452 190 A N -0.091 122.828 122.820 0.165 0.000 1.902 190 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 190 A C 2.402 180.052 177.584 0.109 0.000 1.181 190 A CA 2.113 54.241 52.037 0.152 0.000 0.623 190 A CB -0.717 18.372 19.000 0.147 0.000 0.818 190 A HN 0.567 nan 8.150 nan 0.000 0.443 191 A N -0.454 122.408 122.820 0.070 0.000 1.898 191 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 191 A C 2.014 179.550 177.584 -0.079 0.000 1.181 191 A CA 1.726 53.770 52.037 0.012 0.000 0.620 191 A CB -0.542 18.468 19.000 0.016 0.000 0.819 191 A HN 0.661 nan 8.150 nan 0.000 0.442 192 E N -1.227 118.875 120.200 -0.163 0.000 2.085 192 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 192 E C 0.887 177.174 176.600 -0.523 0.000 0.994 192 E CA 1.381 57.540 56.400 -0.402 0.000 0.801 192 E CB -0.162 29.191 29.700 -0.579 0.000 0.743 192 E HN 0.661 nan 8.360 nan 0.000 0.453 193 F N -1.001 118.941 119.950 -0.014 0.000 2.653 193 F HA 0.336 4.864 4.527 0.001 0.000 0.304 193 F C 1.114 176.918 175.800 0.006 0.000 1.092 193 F CA 0.272 58.269 58.000 -0.004 0.000 1.279 193 F CB 1.446 40.444 39.000 -0.004 0.000 1.044 193 F HN 0.145 nan 8.300 nan 0.000 0.564 194 G N 1.046 109.907 108.800 0.102 0.000 2.182 194 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.248 194 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.248 194 G C 0.077 175.027 174.900 0.084 0.000 1.042 194 G CA 0.029 45.172 45.100 0.073 0.000 0.775 194 G HN 0.678 nan 8.290 nan 0.000 0.501 195 A N -0.878 122.001 122.820 0.098 0.000 2.468 195 A HA 0.975 5.295 4.320 -0.000 0.000 0.270 195 A C 0.096 177.721 177.584 0.068 0.000 1.217 195 A CA -0.530 51.556 52.037 0.081 0.000 0.908 195 A CB 1.180 20.232 19.000 0.087 0.000 1.423 195 A HN 0.402 nan 8.150 nan 0.000 0.459 196 K N -0.908 119.528 120.400 0.059 0.000 2.318 196 K HA 0.728 5.048 4.320 -0.000 0.000 0.249 196 K C -0.864 175.770 176.600 0.056 0.000 0.942 196 K CA -0.387 55.925 56.287 0.042 0.000 0.808 196 K CB 2.397 34.913 32.500 0.028 0.000 1.189 196 K HN 0.939 nan 8.250 nan 0.000 0.428 197 A N 1.853 124.703 122.820 0.050 0.000 2.587 197 A HA 0.831 5.151 4.320 -0.000 0.000 0.293 197 A C -2.068 175.578 177.584 0.103 0.000 1.087 197 A CA -0.642 51.468 52.037 0.122 0.000 0.692 197 A CB 1.535 20.687 19.000 0.254 0.000 1.291 197 A HN 0.520 nan 8.150 nan 0.000 0.407 198 L N -0.055 121.289 121.223 0.202 0.000 2.505 198 L HA 0.773 5.113 4.340 -0.000 0.000 0.259 198 L C -0.876 176.146 176.870 0.255 0.000 0.952 198 L CA 0.254 55.222 54.840 0.213 0.000 0.840 198 L CB 2.482 44.575 42.059 0.057 0.000 1.358 198 L HN 0.682 nan 8.230 nan 0.000 0.409 199 T N 5.423 120.152 114.554 0.291 0.000 2.792 199 T HA 0.698 5.047 4.350 -0.000 0.000 0.280 199 T C -0.425 174.326 174.700 0.086 0.000 0.990 199 T CA -0.101 62.074 62.100 0.125 0.000 0.960 199 T CB 0.726 69.600 68.868 0.010 0.000 0.939 199 T HN 0.421 nan 8.240 nan 0.000 0.439 200 I N 2.281 122.878 120.570 0.045 0.000 2.474 200 I HA 0.542 4.712 4.170 -0.000 0.000 0.294 200 I C -0.407 175.715 176.117 0.008 0.000 1.005 200 I CA -0.725 60.585 61.300 0.017 0.000 1.113 200 I CB 1.633 39.631 38.000 -0.004 0.000 1.289 200 I HN 0.544 nan 8.210 nan 0.000 0.436 201 C N 3.039 122.332 119.300 -0.012 0.000 2.712 201 C HA 0.593 5.052 4.460 -0.000 0.000 0.308 201 C C 0.232 175.166 174.990 -0.092 0.000 1.201 201 C CA -0.450 58.550 59.018 -0.030 0.000 1.554 201 C CB 2.173 29.900 27.740 -0.021 0.000 2.117 201 C HN 0.697 nan 8.230 nan 0.000 0.480 202 T N 1.915 116.367 114.554 -0.170 0.000 2.795 202 T HA 0.369 4.719 4.350 -0.000 0.000 0.282 202 T C -0.081 174.370 174.700 -0.415 0.000 0.980 202 T CA -0.295 61.586 62.100 -0.366 0.000 1.012 202 T CB 1.025 69.475 68.868 -0.696 0.000 0.936 202 T HN 0.456 nan 8.240 nan 0.000 0.457 203 V N 4.185 123.907 119.914 -0.321 0.000 2.450 203 V HA 0.085 4.204 4.120 -0.000 0.000 0.281 203 V C 1.365 177.285 176.094 -0.290 0.000 1.019 203 V CA 0.380 62.538 62.300 -0.237 0.000 1.062 203 V CB 0.444 32.175 31.823 -0.154 0.000 0.979 203 V HN 1.155 nan 8.190 nan 0.000 0.477 204 S N 1.827 117.425 115.700 -0.170 0.000 2.512 204 S HA 0.266 4.736 4.470 -0.000 0.000 0.216 204 S C 0.237 174.869 174.600 0.053 0.000 1.006 204 S CA -0.378 57.819 58.200 -0.004 0.000 0.915 204 S CB 0.447 63.770 63.200 0.205 0.000 0.824 204 S HN 0.736 nan 8.310 nan 0.000 0.497 205 D N 0.383 120.777 120.400 -0.009 0.000 2.753 205 D HA 0.229 4.869 4.640 -0.000 0.000 0.224 205 D C -1.800 174.464 176.300 -0.059 0.000 1.213 205 D CA -0.388 53.608 54.000 -0.006 0.000 0.833 205 D CB 1.598 42.383 40.800 -0.026 0.000 1.607 205 D HN 0.150 nan 8.370 nan 0.000 0.463 206 H N 2.166 121.188 119.070 -0.079 0.000 2.541 206 H HA 0.302 4.858 4.556 -0.000 0.000 0.316 206 H C 1.007 176.240 175.328 -0.159 0.000 1.043 206 H CA -0.304 55.676 56.048 -0.113 0.000 1.232 206 H CB 1.159 30.871 29.762 -0.084 0.000 1.406 206 H HN 0.438 nan 8.280 nan 0.000 0.469 207 I N 3.416 123.807 120.570 -0.298 0.000 2.493 207 I HA -0.221 3.949 4.170 -0.000 0.000 0.254 207 I C 1.909 177.934 176.117 -0.153 0.000 1.160 207 I CA 0.727 61.817 61.300 -0.350 0.000 1.445 207 I CB 0.109 37.639 38.000 -0.783 0.000 1.086 207 I HN 0.341 nan 8.210 nan 0.000 0.433 208 R N 0.246 120.813 120.500 0.111 0.000 2.119 208 R HA -0.051 4.289 4.340 -0.000 0.000 0.222 208 R C 2.187 178.508 176.300 0.035 0.000 1.088 208 R CA 1.701 57.848 56.100 0.078 0.000 0.984 208 R CB -0.701 29.669 30.300 0.116 0.000 0.884 208 R HN 0.464 nan 8.270 nan 0.000 0.447 209 T N -5.493 109.090 114.554 0.048 0.000 2.971 209 T HA 0.288 4.637 4.350 -0.000 0.000 0.252 209 T C 1.395 176.095 174.700 0.001 0.000 1.022 209 T CA 0.392 62.477 62.100 -0.026 0.000 0.980 209 T CB 0.863 69.663 68.868 -0.114 0.000 1.044 209 T HN 0.274 nan 8.240 nan 0.000 0.501 210 G N 1.465 110.278 108.800 0.022 0.000 2.176 210 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 210 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 210 G C -0.145 174.775 174.900 0.033 0.000 0.979 210 G CA 0.217 45.330 45.100 0.022 0.000 0.641 210 G HN 0.835 nan 8.290 nan 0.000 0.530 211 E N 0.556 120.780 120.200 0.040 0.000 2.415 211 E HA 0.424 4.774 4.350 -0.000 0.000 0.263 211 E C 0.220 176.853 176.600 0.055 0.000 0.995 211 E CA 0.374 56.799 56.400 0.042 0.000 0.915 211 E CB 0.245 29.969 29.700 0.040 0.000 0.951 211 E HN 0.486 nan 8.360 nan 0.000 0.449 212 Q N 1.829 121.662 119.800 0.055 0.000 2.416 212 Q HA 0.300 4.639 4.340 -0.000 0.000 0.281 212 Q C -1.306 174.741 176.000 0.078 0.000 1.067 212 Q CA -0.800 55.044 55.803 0.069 0.000 0.809 212 Q CB 2.045 30.823 28.738 0.067 0.000 1.418 212 Q HN 0.705 nan 8.270 nan 0.000 0.411 213 T N -1.411 113.207 114.554 0.108 0.000 2.943 213 T HA 0.566 4.916 4.350 -0.000 0.000 0.284 213 T C 0.432 175.171 174.700 0.065 0.000 1.015 213 T CA -0.599 61.570 62.100 0.116 0.000 1.042 213 T CB 1.343 70.356 68.868 0.242 0.000 1.055 213 T HN 0.665 nan 8.240 nan 0.000 0.500 214 T N -1.049 113.517 114.554 0.021 0.000 2.788 214 T HA 0.515 4.865 4.350 -0.000 0.000 0.287 214 T C 1.795 176.466 174.700 -0.049 0.000 1.007 214 T CA -0.385 61.709 62.100 -0.011 0.000 1.005 214 T CB 0.431 69.282 68.868 -0.029 0.000 1.012 214 T HN 0.865 nan 8.240 nan 0.000 0.530 215 A N 1.092 123.882 122.820 -0.051 0.000 1.940 215 A HA 0.132 4.451 4.320 -0.000 0.000 0.219 215 A C 2.654 180.154 177.584 -0.139 0.000 1.176 215 A CA 1.947 53.937 52.037 -0.079 0.000 0.631 215 A CB -1.573 17.393 19.000 -0.057 0.000 0.814 215 A HN 1.258 nan 8.150 nan 0.000 0.446 216 A N -0.401 122.339 122.820 -0.133 0.000 1.902 216 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 216 A C 1.929 179.353 177.584 -0.266 0.000 1.181 216 A CA 1.618 53.549 52.037 -0.177 0.000 0.623 216 A CB -0.499 18.423 19.000 -0.130 0.000 0.818 216 A HN 0.637 nan 8.150 nan 0.000 0.443 217 E N -0.454 119.603 120.200 -0.239 0.000 2.077 217 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 217 E C 2.297 178.463 176.600 -0.724 0.000 0.989 217 E CA 1.245 57.448 56.400 -0.328 0.000 0.800 217 E CB -0.153 29.463 29.700 -0.140 0.000 0.746 217 E HN 0.559 nan 8.360 nan 0.000 0.452 218 R N 0.512 120.631 120.500 -0.634 0.000 2.120 218 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 218 R C 2.389 178.272 176.300 -0.694 0.000 1.123 218 R CA 1.302 56.877 56.100 -0.875 0.000 0.975 218 R CB -0.153 29.987 30.300 -0.267 0.000 0.866 218 R HN 0.200 nan 8.270 nan 0.000 0.446 219 Q N 0.153 119.670 119.800 -0.472 0.000 2.269 219 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 219 Q C 0.835 176.537 176.000 -0.497 0.000 0.946 219 Q CA 1.581 57.172 55.803 -0.353 0.000 0.877 219 Q CB 0.567 29.152 28.738 -0.255 0.000 0.963 219 Q HN 0.389 nan 8.270 nan 0.000 0.472 220 T N -5.277 108.856 114.554 -0.702 0.000 3.192 220 T HA 0.226 4.576 4.350 -0.000 0.000 0.295 220 T C 0.779 174.992 174.700 -0.812 0.000 0.947 220 T CA -0.009 61.340 62.100 -1.251 0.000 0.916 220 T CB 0.816 68.870 68.868 -1.357 0.000 1.169 220 T HN -0.040 nan 8.240 nan 0.000 0.540 221 T N 0.700 114.960 114.554 -0.490 0.000 3.087 221 T HA 0.421 4.770 4.350 -0.000 0.000 0.283 221 T C -0.346 174.420 174.700 0.110 0.000 0.956 221 T CA -0.404 61.574 62.100 -0.203 0.000 0.894 221 T CB -0.039 68.686 68.868 -0.239 0.000 1.160 221 T HN 0.484 nan 8.240 nan 0.000 0.532 222 F N 2.537 122.489 119.950 0.003 0.000 2.560 222 F HA 0.359 4.885 4.527 -0.000 0.000 0.338 222 F C 1.244 177.088 175.800 0.072 0.000 1.201 222 F CA -0.969 57.048 58.000 0.028 0.000 1.291 222 F CB 0.274 39.276 39.000 0.003 0.000 1.627 222 F HN 0.028 nan 8.300 nan 0.000 0.588 223 N N 0.769 119.649 118.700 0.301 0.000 2.368 223 N HA -0.111 4.628 4.740 -0.000 0.000 0.176 223 N C 1.399 177.020 175.510 0.184 0.000 1.021 223 N CA 0.695 53.933 53.050 0.313 0.000 0.888 223 N CB 0.001 38.731 38.487 0.405 0.000 0.995 223 N HN 0.389 nan 8.380 nan 0.000 0.437 224 D N 1.798 122.280 120.400 0.137 0.000 2.116 224 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 224 D C 2.066 178.374 176.300 0.014 0.000 0.998 224 D CA 1.093 55.136 54.000 0.072 0.000 0.836 224 D CB -0.243 40.584 40.800 0.046 0.000 0.951 224 D HN 0.455 nan 8.370 nan 0.000 0.449 225 M N -0.769 118.834 119.600 0.005 0.000 2.213 225 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 225 M C 1.693 177.935 176.300 -0.097 0.000 1.062 225 M CA 1.362 56.641 55.300 -0.035 0.000 1.105 225 M CB -0.158 32.429 32.600 -0.021 0.000 1.385 225 M HN -0.129 nan 8.290 nan 0.000 0.417 226 I N 1.310 121.785 120.570 -0.158 0.000 2.286 226 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 226 I C 2.393 178.240 176.117 -0.450 0.000 1.104 226 I CA 1.384 62.453 61.300 -0.385 0.000 1.397 226 I CB -1.446 36.134 38.000 -0.699 0.000 1.072 226 I HN 0.463 nan 8.210 nan 0.000 0.417 227 E N 0.915 120.939 120.200 -0.293 0.000 2.077 227 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 227 E C 2.365 178.896 176.600 -0.114 0.000 0.989 227 E CA 1.176 57.493 56.400 -0.139 0.000 0.800 227 E CB -0.098 29.644 29.700 0.070 0.000 0.746 227 E HN 0.446 nan 8.360 nan 0.000 0.452 228 I N 1.294 121.814 120.570 -0.085 0.000 2.179 228 I HA -0.279 3.890 4.170 -0.000 0.000 0.242 228 I C 2.615 178.674 176.117 -0.097 0.000 1.088 228 I CA 1.069 62.331 61.300 -0.064 0.000 1.357 228 I CB -0.321 37.651 38.000 -0.045 0.000 1.051 228 I HN 0.055 nan 8.210 nan 0.000 0.409 229 A N 0.837 123.575 122.820 -0.137 0.000 1.883 229 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 229 A C 2.292 179.770 177.584 -0.175 0.000 1.186 229 A CA 1.548 53.503 52.037 -0.137 0.000 0.624 229 A CB -0.883 18.031 19.000 -0.143 0.000 0.822 229 A HN 0.384 nan 8.150 nan 0.000 0.444 230 L N -0.793 120.248 121.223 -0.303 0.000 2.056 230 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 230 L C 2.595 179.333 176.870 -0.220 0.000 1.078 230 L CA 1.151 55.726 54.840 -0.442 0.000 0.749 230 L CB -0.559 40.854 42.059 -1.077 0.000 0.901 230 L HN 0.325 nan 8.230 nan 0.000 0.433 231 E N 0.099 120.234 120.200 -0.109 0.000 2.153 231 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 231 E C 2.380 178.990 176.600 0.018 0.000 0.988 231 E CA 1.515 57.945 56.400 0.050 0.000 0.811 231 E CB -0.171 29.571 29.700 0.071 0.000 0.746 231 E HN 0.536 nan 8.360 nan 0.000 0.466 232 S N 0.276 115.960 115.700 -0.027 0.000 2.402 232 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 232 S C 2.209 176.800 174.600 -0.015 0.000 1.021 232 S CA 0.949 59.133 58.200 -0.027 0.000 0.974 232 S CB -0.382 62.790 63.200 -0.047 0.000 0.800 232 S HN 0.041 nan 8.310 nan 0.000 0.484 233 V N 2.113 122.018 119.914 -0.014 0.000 2.358 233 V HA -0.065 4.055 4.120 -0.000 0.000 0.246 233 V C 2.550 178.665 176.094 0.034 0.000 1.047 233 V CA 1.648 63.951 62.300 0.006 0.000 1.035 233 V CB -0.777 31.048 31.823 0.004 0.000 0.658 233 V HN 0.494 nan 8.190 nan 0.000 0.452 234 L N -1.008 120.251 121.223 0.060 0.000 2.056 234 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 234 L C 2.469 179.366 176.870 0.045 0.000 1.078 234 L CA 0.920 55.804 54.840 0.073 0.000 0.749 234 L CB -0.641 41.486 42.059 0.112 0.000 0.901 234 L HN 0.290 nan 8.230 nan 0.000 0.433 235 L N 0.423 121.665 121.223 0.032 0.000 2.042 235 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 235 L C 2.662 179.539 176.870 0.012 0.000 1.076 235 L CA 2.115 56.966 54.840 0.018 0.000 0.749 235 L CB -1.864 40.197 42.059 0.004 0.000 0.893 235 L HN 0.221 nan 8.230 nan 0.000 0.432 236 G N -1.205 107.600 108.800 0.008 0.000 2.432 236 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.219 236 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.219 236 G C 1.263 176.175 174.900 0.019 0.000 1.135 236 G CA 0.687 45.791 45.100 0.007 0.000 0.767 236 G HN 0.344 nan 8.290 nan 0.000 0.550 237 D N 0.580 120.995 120.400 0.026 0.000 2.178 237 D HA -0.044 4.596 4.640 -0.000 0.000 0.202 237 D C 1.841 178.158 176.300 0.027 0.000 0.974 237 D CA 0.616 54.634 54.000 0.030 0.000 0.841 237 D CB -0.042 40.781 40.800 0.038 0.000 0.953 237 D HN 0.184 nan 8.370 nan 0.000 0.478 238 N N 0.085 118.800 118.700 0.026 0.000 2.280 238 N HA 0.139 4.879 4.740 -0.000 0.000 0.192 238 N C 0.470 175.993 175.510 0.022 0.000 1.109 238 N CA -0.063 53.001 53.050 0.024 0.000 0.855 238 N CB 0.767 39.268 38.487 0.024 0.000 0.974 238 N HN 0.036 nan 8.380 nan 0.000 0.482 239 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 52.050 52.037 0.022 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