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 1o5k_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMFRGVGTAI VTPFKNGELD LESYERLVRY QLENGVNALI VLGTTGESPT DATA SEQUENCE VNEDEREKLV SRTLEIVDGK IPVIVGAGTN STEKTLKLVK QAEKLGANGV DATA SEQUENCE LVVTPYYNKP TQEGLYQHYK YISERTDLGI VVYNVPGRTG VNVLPETAAR DATA SEQUENCE IAADLKNVVG IXEANPDIDQ IDRTVSLTKQ ARSDFMVWSG NDDRTFYLLC DATA SEQUENCE AGGDGVISVV SNVAPKQMVE LCAEYFSGNL EKSREVHRKL RPLMKALFVE DATA SEQUENCE TNPIPVKAAL NLMGFIENEL RLPLVPASEK TVELLRNVLK ESGLL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.421 175.328 0.155 0.000 0.993 0 H CA 0.000 56.071 56.048 0.039 0.000 1.023 0 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 1 M N -0.282 119.351 119.600 0.054 0.000 6.638 1 M HA -0.214 4.269 4.480 0.006 0.000 0.135 1 M C 0.263 176.544 176.300 -0.032 0.000 0.536 1 M CA 2.673 58.014 55.300 0.069 0.000 1.191 1 M CB -2.125 30.581 32.600 0.176 0.000 0.951 1 M HN 0.538 nan 8.290 nan 0.000 0.253 2 F N -0.967 118.748 119.950 -0.391 0.000 2.769 2 F HA 0.751 5.283 4.527 0.008 0.000 0.313 2 F C -0.980 174.810 175.800 -0.017 0.000 1.146 2 F CA -1.311 56.512 58.000 -0.294 0.000 0.934 2 F CB 1.101 40.006 39.000 -0.159 0.000 1.283 2 F HN 0.191 nan 8.300 nan 0.000 0.443 3 R N 1.538 122.082 120.500 0.074 0.000 2.740 3 R HA 0.783 5.127 4.340 0.006 0.000 0.282 3 R C 0.178 176.747 176.300 0.448 0.000 0.969 3 R CA -0.542 55.644 56.100 0.144 0.000 0.918 3 R CB 1.734 32.001 30.300 -0.055 0.000 1.175 3 R HN 1.453 nan 8.270 nan 0.000 0.464 4 G N 0.600 109.757 108.800 0.595 0.000 2.601 4 G HA2 -0.238 3.725 3.960 0.006 0.000 0.224 4 G HA3 -0.238 3.725 3.960 0.006 0.000 0.224 4 G C -1.201 173.998 174.900 0.498 0.000 1.171 4 G CA -0.490 44.943 45.100 0.556 0.000 1.009 4 G HN 0.442 nan 8.290 nan 0.000 0.589 5 V N 1.896 121.994 119.914 0.306 0.000 2.384 5 V HA 0.699 4.822 4.120 0.006 0.000 0.287 5 V C 0.855 176.850 176.094 -0.166 0.000 1.020 5 V CA 0.290 62.665 62.300 0.125 0.000 0.850 5 V CB 1.076 32.914 31.823 0.025 0.000 0.987 5 V HN 1.679 nan 8.190 nan 0.000 0.436 6 G N 2.300 110.902 108.800 -0.329 0.000 2.437 6 G HA2 0.503 4.466 3.960 0.006 0.000 0.315 6 G HA3 0.503 4.466 3.960 0.006 0.000 0.315 6 G C -0.220 174.471 174.900 -0.348 0.000 1.210 6 G CA -0.330 44.338 45.100 -0.721 0.000 0.943 6 G HN 0.561 nan 8.290 nan 0.000 0.471 7 T N 1.870 116.246 114.554 -0.297 0.000 2.794 7 T HA 0.432 4.785 4.350 0.006 0.000 0.296 7 T C 0.746 175.344 174.700 -0.169 0.000 0.949 7 T CA 0.131 62.117 62.100 -0.190 0.000 1.101 7 T CB 1.283 70.043 68.868 -0.179 0.000 0.905 7 T HN 0.723 nan 8.240 nan 0.000 0.516 8 A N 5.052 127.801 122.820 -0.119 0.000 2.666 8 A HA 0.428 4.751 4.320 0.006 0.000 0.312 8 A C 0.277 177.823 177.584 -0.064 0.000 1.471 8 A CA -0.490 51.491 52.037 -0.094 0.000 1.134 8 A CB -0.543 18.415 19.000 -0.071 0.000 1.129 8 A HN 0.940 nan 8.150 nan 0.000 0.539 9 I N 3.931 124.467 120.570 -0.056 0.000 2.474 9 I HA 0.293 4.466 4.170 0.006 0.000 0.287 9 I C 0.650 176.766 176.117 -0.001 0.000 1.048 9 I CA -0.543 60.739 61.300 -0.031 0.000 1.383 9 I CB 1.325 39.318 38.000 -0.012 0.000 1.412 9 I HN 0.566 nan 8.210 nan 0.000 0.531 10 V N 3.787 123.688 119.914 -0.022 0.000 3.139 10 V HA 0.196 4.319 4.120 0.006 0.000 0.307 10 V C 0.199 176.259 176.094 -0.055 0.000 1.095 10 V CA -0.185 62.084 62.300 -0.052 0.000 1.160 10 V CB 0.729 32.504 31.823 -0.079 0.000 1.003 10 V HN 0.788 nan 8.190 nan 0.000 0.489 11 T N 5.647 120.070 114.554 -0.218 0.000 2.910 11 T HA 0.448 4.801 4.350 0.006 0.000 0.323 11 T C -2.535 171.732 174.700 -0.723 0.000 1.091 11 T CA -0.761 61.083 62.100 -0.427 0.000 0.960 11 T CB 0.847 69.454 68.868 -0.434 0.000 1.024 11 T HN 0.744 nan 8.240 nan 0.000 0.509 12 P HA 0.380 nan 4.420 nan 0.000 0.271 12 P C -0.843 176.151 177.300 -0.509 0.000 1.216 12 P CA -0.302 62.567 63.100 -0.386 0.000 0.776 12 P CB 0.419 32.065 31.700 -0.089 0.000 0.881 13 F N 1.173 121.128 119.950 0.007 0.000 2.577 13 F HA 0.603 5.134 4.527 0.007 0.000 0.318 13 F C 0.637 176.440 175.800 0.005 0.000 1.065 13 F CA -0.857 57.142 58.000 -0.002 0.000 0.929 13 F CB 2.534 41.528 39.000 -0.010 0.000 1.237 13 F HN 0.061 nan 8.300 nan 0.000 0.468 14 K N 1.514 122.040 120.400 0.210 0.000 2.507 14 K HA 0.340 4.664 4.320 0.006 0.000 0.251 14 K C -0.503 176.147 176.600 0.083 0.000 0.943 14 K CA -0.557 55.799 56.287 0.115 0.000 0.794 14 K CB 0.893 33.439 32.500 0.076 0.000 1.188 14 K HN 0.662 nan 8.250 nan 0.000 0.428 15 N N 2.742 121.474 118.700 0.052 0.000 2.708 15 N HA -0.223 4.520 4.740 0.006 0.000 0.249 15 N C 0.519 176.028 175.510 -0.001 0.000 1.097 15 N CA 1.656 54.718 53.050 0.021 0.000 0.710 15 N CB -1.256 37.240 38.487 0.016 0.000 1.032 15 N HN 1.102 nan 8.380 nan 0.000 0.551 16 G N -1.654 107.142 108.800 -0.007 0.000 2.184 16 G HA2 -0.342 3.621 3.960 0.006 0.000 0.264 16 G HA3 -0.342 3.621 3.960 0.006 0.000 0.264 16 G C -0.085 174.742 174.900 -0.122 0.000 0.975 16 G CA 0.864 45.893 45.100 -0.119 0.000 0.642 16 G HN 0.478 nan 8.290 nan 0.000 0.536 17 E N -0.101 120.113 120.200 0.024 0.000 2.250 17 E HA 0.538 4.891 4.350 0.006 0.000 0.269 17 E C 1.101 177.847 176.600 0.243 0.000 1.018 17 E CA -0.931 55.515 56.400 0.076 0.000 0.873 17 E CB 0.988 30.717 29.700 0.049 0.000 1.134 17 E HN 0.315 nan 8.360 nan 0.000 0.403 18 L N 1.707 123.072 121.223 0.237 0.000 2.559 18 L HA -0.096 4.247 4.340 0.006 0.000 0.282 18 L C 0.653 177.580 176.870 0.095 0.000 1.232 18 L CA 0.574 55.528 54.840 0.190 0.000 0.885 18 L CB 0.017 42.116 42.059 0.066 0.000 1.131 18 L HN 0.393 nan 8.230 nan 0.000 0.498 19 D N 3.877 124.305 120.400 0.046 0.000 2.460 19 D HA 0.208 4.851 4.640 0.006 0.000 0.268 19 D C 0.792 177.122 176.300 0.051 0.000 1.153 19 D CA -0.262 53.766 54.000 0.048 0.000 0.929 19 D CB 0.701 41.532 40.800 0.052 0.000 1.015 19 D HN 0.380 nan 8.370 nan 0.000 0.502 20 L N 1.892 123.146 121.223 0.052 0.000 2.291 20 L HA -0.023 4.320 4.340 0.006 0.000 0.214 20 L C 2.575 179.523 176.870 0.129 0.000 1.120 20 L CA 1.280 56.179 54.840 0.099 0.000 0.799 20 L CB -0.284 41.814 42.059 0.064 0.000 0.925 20 L HN 0.410 nan 8.230 nan 0.000 0.446 21 E N -0.006 120.244 120.200 0.083 0.000 2.072 21 E HA -0.183 4.171 4.350 0.006 0.000 0.191 21 E C 2.266 178.911 176.600 0.077 0.000 0.985 21 E CA 1.592 58.033 56.400 0.068 0.000 0.801 21 E CB -0.732 28.995 29.700 0.044 0.000 0.750 21 E HN 0.433 nan 8.360 nan 0.000 0.452 22 S N -0.631 115.119 115.700 0.084 0.000 2.368 22 S HA -0.075 4.398 4.470 0.006 0.000 0.224 22 S C 1.936 176.604 174.600 0.114 0.000 1.029 22 S CA 1.059 59.316 58.200 0.095 0.000 0.988 22 S CB -0.488 62.761 63.200 0.082 0.000 0.838 22 S HN 0.650 nan 8.310 nan 0.000 0.462 23 Y N 2.364 122.654 120.300 -0.016 0.000 2.128 23 Y HA -0.208 4.341 4.550 -0.003 0.000 0.284 23 Y C 2.401 178.290 175.900 -0.018 0.000 1.154 23 Y CA 2.058 60.133 58.100 -0.040 0.000 1.149 23 Y CB -0.571 37.855 38.460 -0.056 0.000 0.976 23 Y HN 0.349 nan 8.280 nan 0.000 0.505 24 E N -0.179 120.022 120.200 0.003 0.000 2.110 24 E HA -0.236 4.118 4.350 0.006 0.000 0.193 24 E C 2.331 178.888 176.600 -0.071 0.000 0.988 24 E CA 1.230 57.586 56.400 -0.074 0.000 0.804 24 E CB -0.162 29.552 29.700 0.023 0.000 0.745 24 E HN 0.460 nan 8.360 nan 0.000 0.458 25 R N -0.069 120.435 120.500 0.006 0.000 2.091 25 R HA -0.158 4.186 4.340 0.006 0.000 0.238 25 R C 2.502 178.852 176.300 0.083 0.000 1.136 25 R CA 1.236 57.387 56.100 0.085 0.000 0.959 25 R CB -0.379 30.021 30.300 0.166 0.000 0.856 25 R HN 0.245 nan 8.270 nan 0.000 0.437 26 L N 0.589 121.775 121.223 -0.061 0.000 2.056 26 L HA -0.110 4.233 4.340 0.006 0.000 0.207 26 L C 2.110 178.846 176.870 -0.224 0.000 1.078 26 L CA 1.458 56.151 54.840 -0.244 0.000 0.749 26 L CB -0.311 41.566 42.059 -0.302 0.000 0.901 26 L HN -0.111 nan 8.230 nan 0.000 0.433 27 V N -0.051 119.660 119.914 -0.339 0.000 2.343 27 V HA -0.298 3.826 4.120 0.006 0.000 0.247 27 V C 2.703 178.709 176.094 -0.148 0.000 1.051 27 V CA 2.050 64.161 62.300 -0.314 0.000 1.036 27 V CB -0.693 30.886 31.823 -0.407 0.000 0.654 27 V HN 0.448 nan 8.190 nan 0.000 0.451 28 R N -1.233 119.221 120.500 -0.076 0.000 2.096 28 R HA -0.203 4.140 4.340 0.006 0.000 0.235 28 R C 2.338 178.674 176.300 0.059 0.000 1.127 28 R CA 1.949 58.046 56.100 -0.005 0.000 0.968 28 R CB -0.565 29.750 30.300 0.025 0.000 0.861 28 R HN 0.593 nan 8.270 nan 0.000 0.440 29 Y N 2.162 122.425 120.300 -0.061 0.000 2.165 29 Y HA -0.262 4.290 4.550 0.003 0.000 0.286 29 Y C 2.316 178.156 175.900 -0.101 0.000 1.155 29 Y CA 1.530 59.598 58.100 -0.053 0.000 1.164 29 Y CB -0.128 38.270 38.460 -0.103 0.000 0.978 29 Y HN 0.000 nan 8.280 nan 0.000 0.513 30 Q N 0.154 119.855 119.800 -0.165 0.000 2.050 30 Q HA -0.174 4.169 4.340 0.006 0.000 0.202 30 Q C 2.533 178.421 176.000 -0.187 0.000 0.980 30 Q CA 1.849 57.503 55.803 -0.248 0.000 0.840 30 Q CB -0.818 27.793 28.738 -0.212 0.000 0.898 30 Q HN 0.535 nan 8.270 nan 0.000 0.424 31 L N 0.732 121.879 121.223 -0.128 0.000 2.046 31 L HA -0.203 4.141 4.340 0.006 0.000 0.208 31 L C 2.741 179.566 176.870 -0.076 0.000 1.077 31 L CA 1.789 56.572 54.840 -0.094 0.000 0.747 31 L CB -0.731 41.287 42.059 -0.070 0.000 0.896 31 L HN 0.322 nan 8.230 nan 0.000 0.432 32 E N -0.332 119.831 120.200 -0.061 0.000 2.274 32 E HA -0.147 4.206 4.350 0.006 0.000 0.194 32 E C 1.529 178.090 176.600 -0.065 0.000 0.996 32 E CA 1.130 57.509 56.400 -0.036 0.000 0.840 32 E CB -0.495 29.214 29.700 0.014 0.000 0.772 32 E HN 0.507 nan 8.360 nan 0.000 0.491 33 N N -0.658 117.963 118.700 -0.132 0.000 2.251 33 N HA 0.223 4.966 4.740 0.006 0.000 0.217 33 N C 0.959 176.399 175.510 -0.117 0.000 1.124 33 N CA 0.694 53.653 53.050 -0.152 0.000 0.843 33 N CB 1.277 39.589 38.487 -0.292 0.000 1.024 33 N HN 0.516 nan 8.380 nan 0.000 0.501 34 G N 0.351 109.097 108.800 -0.089 0.000 2.141 34 G HA2 -0.266 3.697 3.960 0.006 0.000 0.242 34 G HA3 -0.266 3.697 3.960 0.006 0.000 0.242 34 G C 0.183 175.047 174.900 -0.059 0.000 0.982 34 G CA -0.031 45.036 45.100 -0.054 0.000 0.662 34 G HN 0.183 nan 8.290 nan 0.000 0.527 35 V N 0.719 120.570 119.914 -0.105 0.000 2.763 35 V HA 0.141 4.264 4.120 0.006 0.000 0.306 35 V C 1.369 177.387 176.094 -0.127 0.000 1.059 35 V CA 0.719 62.944 62.300 -0.126 0.000 1.138 35 V CB 1.288 33.003 31.823 -0.180 0.000 0.940 35 V HN 0.371 nan 8.190 nan 0.000 0.489 36 N N 2.014 120.622 118.700 -0.152 0.000 2.254 36 N HA 0.389 5.133 4.740 0.006 0.000 0.190 36 N C -0.024 175.287 175.510 -0.332 0.000 1.107 36 N CA 0.746 53.717 53.050 -0.131 0.000 0.869 36 N CB 0.982 39.506 38.487 0.062 0.000 0.983 36 N HN 0.812 nan 8.380 nan 0.000 0.487 37 A N -0.144 122.346 122.820 -0.549 0.000 2.597 37 A HA 0.634 4.957 4.320 0.006 0.000 0.292 37 A C -1.812 175.468 177.584 -0.506 0.000 1.057 37 A CA -0.599 51.051 52.037 -0.646 0.000 0.674 37 A CB 0.704 18.937 19.000 -1.278 0.000 1.278 37 A HN 0.023 nan 8.150 nan 0.000 0.416 38 L N 1.196 122.204 121.223 -0.358 0.000 2.362 38 L HA 0.573 4.916 4.340 0.006 0.000 0.275 38 L C -1.265 175.468 176.870 -0.229 0.000 0.998 38 L CA -0.664 54.019 54.840 -0.262 0.000 0.820 38 L CB 1.790 43.749 42.059 -0.166 0.000 1.270 38 L HN 0.583 nan 8.230 nan 0.000 0.415 39 I N 3.855 124.298 120.570 -0.212 0.000 2.307 39 I HA 0.300 4.474 4.170 0.006 0.000 0.289 39 I C -0.053 176.013 176.117 -0.085 0.000 1.021 39 I CA -0.160 61.045 61.300 -0.159 0.000 1.224 39 I CB 1.582 39.467 38.000 -0.191 0.000 1.376 39 I HN 0.151 nan 8.210 nan 0.000 0.470 40 V N 7.315 127.200 119.914 -0.048 0.000 2.547 40 V HA 0.392 4.515 4.120 0.006 0.000 0.299 40 V C 0.650 176.735 176.094 -0.014 0.000 1.040 40 V CA -0.919 61.375 62.300 -0.010 0.000 0.913 40 V CB 1.572 33.403 31.823 0.013 0.000 0.992 40 V HN 0.657 nan 8.190 nan 0.000 0.449 41 L N 2.943 124.157 121.223 -0.015 0.000 3.717 41 L HA -0.184 4.159 4.340 0.006 0.000 0.411 41 L C 0.965 177.852 176.870 0.029 0.000 1.233 41 L CA 0.518 55.360 54.840 0.003 0.000 0.917 41 L CB -1.449 40.614 42.059 0.008 0.000 1.902 41 L HN 0.888 nan 8.230 nan 0.000 0.894 42 G N -0.949 107.862 108.800 0.018 0.000 2.510 42 G HA2 0.434 4.397 3.960 0.006 0.000 0.280 42 G HA3 0.434 4.397 3.960 0.006 0.000 0.280 42 G C 1.013 175.956 174.900 0.071 0.000 1.386 42 G CA 0.392 45.520 45.100 0.047 0.000 1.047 42 G HN 0.197 nan 8.290 nan 0.000 0.527 43 T N -0.099 114.528 114.554 0.121 0.000 2.720 43 T HA -0.166 4.188 4.350 0.006 0.000 0.268 43 T C 2.437 177.179 174.700 0.070 0.000 1.037 43 T CA 2.041 64.207 62.100 0.111 0.000 1.144 43 T CB -0.597 68.377 68.868 0.176 0.000 0.864 43 T HN 0.409 nan 8.240 nan 0.000 0.444 44 T N 1.199 115.788 114.554 0.059 0.000 2.881 44 T HA 0.028 4.382 4.350 0.006 0.000 0.270 44 T C 1.939 176.637 174.700 -0.002 0.000 1.068 44 T CA 1.179 63.294 62.100 0.024 0.000 1.131 44 T CB -0.484 68.392 68.868 0.013 0.000 0.871 44 T HN 0.573 nan 8.240 nan 0.000 0.479 45 G N 0.438 109.238 108.800 -0.001 0.000 3.371 45 G HA2 0.261 4.224 3.960 0.006 0.000 0.248 45 G HA3 0.261 4.224 3.960 0.006 0.000 0.248 45 G C 0.027 174.929 174.900 0.003 0.000 1.161 45 G CA -0.373 44.711 45.100 -0.027 0.000 0.796 45 G HN 0.529 nan 8.290 nan 0.000 0.539 46 E N -0.011 120.213 120.200 0.040 0.000 2.389 46 E HA -0.289 4.065 4.350 0.006 0.000 0.243 46 E C 1.904 178.552 176.600 0.080 0.000 1.154 46 E CA 0.269 56.719 56.400 0.084 0.000 0.723 46 E CB -1.481 28.327 29.700 0.181 0.000 1.261 46 E HN 0.645 nan 8.360 nan 0.000 0.390 47 S N -1.084 114.648 115.700 0.053 0.000 2.392 47 S HA -0.170 4.303 4.470 0.006 0.000 0.232 47 S C -0.610 174.013 174.600 0.039 0.000 1.041 47 S CA 1.299 59.529 58.200 0.050 0.000 1.026 47 S CB -0.763 62.473 63.200 0.059 0.000 0.845 47 S HN 0.210 nan 8.310 nan 0.000 0.465 48 P HA -0.008 nan 4.420 nan 0.000 0.220 48 P C 1.306 178.605 177.300 -0.002 0.000 1.148 48 P CA 1.671 64.761 63.100 -0.016 0.000 0.803 48 P CB -0.331 31.330 31.700 -0.065 0.000 0.782 49 T N -5.521 109.043 114.554 0.017 0.000 3.085 49 T HA 0.242 4.595 4.350 0.006 0.000 0.264 49 T C 0.280 174.988 174.700 0.013 0.000 1.019 49 T CA -0.221 61.877 62.100 -0.002 0.000 0.910 49 T CB -0.444 68.407 68.868 -0.029 0.000 1.059 49 T HN -0.250 nan 8.240 nan 0.000 0.542 50 V N 4.233 124.182 119.914 0.057 0.000 2.394 50 V HA 0.467 4.591 4.120 0.006 0.000 0.282 50 V C 0.133 176.248 176.094 0.035 0.000 1.031 50 V CA -1.214 61.129 62.300 0.071 0.000 0.881 50 V CB 0.857 32.740 31.823 0.100 0.000 0.982 50 V HN 0.683 nan 8.190 nan 0.000 0.451 51 N N 3.631 122.343 118.700 0.020 0.000 2.408 51 N HA 0.165 4.909 4.740 0.006 0.000 0.260 51 N C 0.725 176.244 175.510 0.015 0.000 1.242 51 N CA -0.431 52.626 53.050 0.011 0.000 0.959 51 N CB 0.621 39.108 38.487 -0.001 0.000 1.201 51 N HN 0.570 nan 8.380 nan 0.000 0.511 52 E N -0.649 119.559 120.200 0.014 0.000 2.077 52 E HA -0.185 4.169 4.350 0.006 0.000 0.193 52 E C 0.460 177.066 176.600 0.010 0.000 0.989 52 E CA 1.335 57.744 56.400 0.015 0.000 0.800 52 E CB -0.112 29.597 29.700 0.016 0.000 0.746 52 E HN 0.618 nan 8.360 nan 0.000 0.452 53 D N 0.808 121.213 120.400 0.007 0.000 2.144 53 D HA -0.134 4.509 4.640 0.006 0.000 0.200 53 D C 1.767 178.068 176.300 0.002 0.000 0.978 53 D CA 0.910 54.913 54.000 0.004 0.000 0.833 53 D CB -0.095 40.707 40.800 0.004 0.000 0.961 53 D HN 0.277 nan 8.370 nan 0.000 0.470 54 E N 0.550 120.753 120.200 0.005 0.000 2.110 54 E HA -0.134 4.219 4.350 0.006 0.000 0.193 54 E C 2.242 178.834 176.600 -0.014 0.000 0.988 54 E CA 0.643 57.045 56.400 0.003 0.000 0.804 54 E CB 0.072 29.788 29.700 0.027 0.000 0.745 54 E HN 0.211 nan 8.360 nan 0.000 0.458 55 R N 0.699 121.195 120.500 -0.005 0.000 2.073 55 R HA -0.179 4.164 4.340 0.006 0.000 0.234 55 R C 2.431 178.721 176.300 -0.018 0.000 1.134 55 R CA 1.551 57.643 56.100 -0.013 0.000 0.952 55 R CB -0.238 30.065 30.300 0.005 0.000 0.850 55 R HN 0.231 nan 8.270 nan 0.000 0.433 56 E N 1.370 121.566 120.200 -0.007 0.000 2.058 56 E HA -0.229 4.124 4.350 0.006 0.000 0.194 56 E C 1.623 178.215 176.600 -0.012 0.000 0.997 56 E CA 1.464 57.861 56.400 -0.005 0.000 0.801 56 E CB 0.141 29.841 29.700 0.001 0.000 0.746 56 E HN 0.226 nan 8.360 nan 0.000 0.450 57 K N 0.001 120.390 120.400 -0.018 0.000 2.057 57 K HA -0.148 4.175 4.320 0.006 0.000 0.207 57 K C 2.251 178.823 176.600 -0.046 0.000 1.049 57 K CA 1.124 57.398 56.287 -0.023 0.000 0.931 57 K CB -0.170 32.317 32.500 -0.021 0.000 0.714 57 K HN 0.146 nan 8.250 nan 0.000 0.440 58 L N 0.752 121.922 121.223 -0.089 0.000 2.072 58 L HA -0.124 4.219 4.340 0.006 0.000 0.205 58 L C 1.999 178.815 176.870 -0.090 0.000 1.079 58 L CA 1.343 56.075 54.840 -0.180 0.000 0.752 58 L CB -0.174 41.728 42.059 -0.262 0.000 0.906 58 L HN -0.107 nan 8.230 nan 0.000 0.436 59 V N -1.056 118.831 119.914 -0.045 0.000 2.307 59 V HA -0.253 3.871 4.120 0.006 0.000 0.245 59 V C 2.560 178.661 176.094 0.013 0.000 1.045 59 V CA 1.907 64.203 62.300 -0.008 0.000 1.024 59 V CB -0.635 31.186 31.823 -0.005 0.000 0.651 59 V HN 0.480 nan 8.190 nan 0.000 0.449 60 S N -0.386 115.318 115.700 0.007 0.000 2.370 60 S HA -0.241 4.232 4.470 0.006 0.000 0.226 60 S C 2.137 176.755 174.600 0.030 0.000 1.033 60 S CA 1.781 59.990 58.200 0.015 0.000 1.011 60 S CB -0.382 62.824 63.200 0.010 0.000 0.852 60 S HN 0.441 nan 8.310 nan 0.000 0.457 61 R N 1.456 121.979 120.500 0.039 0.000 2.092 61 R HA -0.009 4.334 4.340 0.006 0.000 0.231 61 R C 2.161 178.531 176.300 0.116 0.000 1.119 61 R CA 1.870 58.014 56.100 0.074 0.000 0.970 61 R CB -1.288 29.064 30.300 0.088 0.000 0.864 61 R HN 0.341 nan 8.270 nan 0.000 0.440 62 T N 1.002 115.646 114.554 0.151 0.000 2.708 62 T HA -0.087 4.266 4.350 0.006 0.000 0.266 62 T C 1.760 176.492 174.700 0.054 0.000 1.037 62 T CA 1.564 63.756 62.100 0.152 0.000 1.146 62 T CB -0.228 68.741 68.868 0.170 0.000 0.865 62 T HN 0.140 nan 8.240 nan 0.000 0.435 63 L N 0.701 121.947 121.223 0.038 0.000 2.042 63 L HA -0.137 4.206 4.340 0.006 0.000 0.210 63 L C 2.737 179.615 176.870 0.014 0.000 1.076 63 L CA 1.474 56.324 54.840 0.016 0.000 0.749 63 L CB -0.603 41.464 42.059 0.013 0.000 0.893 63 L HN 0.326 nan 8.230 nan 0.000 0.432 64 E N 0.253 120.466 120.200 0.022 0.000 2.051 64 E HA -0.228 4.126 4.350 0.006 0.000 0.192 64 E C 2.275 178.883 176.600 0.012 0.000 0.991 64 E CA 1.405 57.816 56.400 0.018 0.000 0.799 64 E CB -0.157 29.558 29.700 0.025 0.000 0.748 64 E HN 0.474 nan 8.360 nan 0.000 0.449 65 I N 0.569 121.147 120.570 0.014 0.000 2.315 65 I HA -0.217 3.956 4.170 0.006 0.000 0.248 65 I C 2.219 178.324 176.117 -0.019 0.000 1.117 65 I CA 0.692 61.989 61.300 -0.005 0.000 1.404 65 I CB -0.050 37.938 38.000 -0.020 0.000 1.071 65 I HN -0.017 nan 8.210 nan 0.000 0.419 66 V N -0.064 119.837 119.914 -0.023 0.000 2.809 66 V HA -0.187 3.936 4.120 0.006 0.000 0.256 66 V C 0.520 176.601 176.094 -0.021 0.000 1.080 66 V CA 1.020 63.300 62.300 -0.033 0.000 1.102 66 V CB -0.817 30.981 31.823 -0.042 0.000 0.705 66 V HN 0.490 nan 8.190 nan 0.000 0.475 67 D N -0.173 120.220 120.400 -0.011 0.000 2.751 67 D HA -0.209 4.435 4.640 0.006 0.000 0.233 67 D C 1.335 177.631 176.300 -0.006 0.000 1.149 67 D CA 1.254 55.250 54.000 -0.006 0.000 0.682 67 D CB -1.459 39.337 40.800 -0.006 0.000 1.068 67 D HN 0.790 nan 8.370 nan 0.000 0.429 68 G N -0.443 108.352 108.800 -0.007 0.000 2.168 68 G HA2 -0.455 3.508 3.960 0.006 0.000 0.263 68 G HA3 -0.455 3.508 3.960 0.006 0.000 0.263 68 G C 1.182 176.079 174.900 -0.005 0.000 0.977 68 G CA 1.113 46.211 45.100 -0.004 0.000 0.659 68 G HN 0.520 nan 8.290 nan 0.000 0.533 69 K N -0.368 120.024 120.400 -0.013 0.000 2.103 69 K HA 0.250 4.573 4.320 0.006 0.000 0.204 69 K C 1.478 178.066 176.600 -0.019 0.000 1.052 69 K CA 1.476 57.755 56.287 -0.014 0.000 0.945 69 K CB 0.059 32.546 32.500 -0.022 0.000 0.722 69 K HN 0.822 nan 8.250 nan 0.000 0.443 70 I N -2.217 118.331 120.570 -0.038 0.000 2.969 70 I HA 0.437 4.611 4.170 0.006 0.000 0.307 70 I C -2.945 173.135 176.117 -0.062 0.000 1.149 70 I CA -3.140 58.127 61.300 -0.055 0.000 1.008 70 I CB 2.225 40.164 38.000 -0.102 0.000 1.232 70 I HN -0.255 nan 8.210 nan 0.000 0.435 71 P HA 0.187 nan 4.420 nan 0.000 0.274 71 P C -0.758 176.479 177.300 -0.105 0.000 1.231 71 P CA -0.197 62.866 63.100 -0.061 0.000 0.790 71 P CB 1.520 33.201 31.700 -0.033 0.000 0.951 72 V N 4.422 124.295 119.914 -0.069 0.000 2.357 72 V HA 0.340 4.463 4.120 0.006 0.000 0.284 72 V C 0.424 176.483 176.094 -0.058 0.000 1.018 72 V CA -0.437 61.820 62.300 -0.071 0.000 0.841 72 V CB 0.949 32.751 31.823 -0.035 0.000 0.991 72 V HN 0.386 nan 8.190 nan 0.000 0.437 73 I N 5.386 125.905 120.570 -0.085 0.000 2.378 73 I HA 0.468 4.642 4.170 0.006 0.000 0.291 73 I C -0.514 175.573 176.117 -0.049 0.000 0.992 73 I CA -0.767 60.493 61.300 -0.068 0.000 1.154 73 I CB 2.015 39.948 38.000 -0.113 0.000 1.315 73 I HN 0.255 nan 8.210 nan 0.000 0.448 74 V N 5.217 125.122 119.914 -0.014 0.000 2.398 74 V HA 0.409 4.532 4.120 0.006 0.000 0.286 74 V C 0.804 176.914 176.094 0.027 0.000 1.026 74 V CA -0.708 61.594 62.300 0.003 0.000 0.868 74 V CB 1.478 33.308 31.823 0.012 0.000 0.982 74 V HN 0.904 nan 8.190 nan 0.000 0.443 75 G N 3.227 112.046 108.800 0.032 0.000 2.313 75 G HA2 0.431 4.394 3.960 0.006 0.000 0.250 75 G HA3 0.431 4.394 3.960 0.006 0.000 0.250 75 G C 0.446 175.401 174.900 0.092 0.000 1.281 75 G CA 0.541 45.687 45.100 0.076 0.000 0.917 75 G HN 1.277 nan 8.290 nan 0.000 0.501 76 A N 2.228 125.123 122.820 0.125 0.000 2.665 76 A HA 0.616 4.940 4.320 0.006 0.000 0.268 76 A C 0.891 178.563 177.584 0.147 0.000 1.044 76 A CA 0.440 52.546 52.037 0.116 0.000 0.993 76 A CB 0.169 19.223 19.000 0.090 0.000 1.229 76 A HN 1.244 nan 8.150 nan 0.000 0.576 77 G N 0.458 109.378 108.800 0.199 0.000 2.356 77 G HA2 0.519 4.483 3.960 0.006 0.000 0.298 77 G HA3 0.519 4.483 3.960 0.006 0.000 0.298 77 G C 0.074 175.118 174.900 0.240 0.000 1.145 77 G CA 0.530 45.767 45.100 0.227 0.000 0.850 77 G HN 0.694 nan 8.290 nan 0.000 0.487 78 T N -1.179 113.465 114.554 0.149 0.000 2.693 78 T HA 0.368 4.721 4.350 0.006 0.000 0.278 78 T C 0.758 175.275 174.700 -0.305 0.000 0.994 78 T CA -0.551 61.580 62.100 0.051 0.000 1.033 78 T CB 1.689 70.621 68.868 0.107 0.000 1.342 78 T HN 0.400 nan 8.240 nan 0.000 0.538 79 N N -0.104 118.267 118.700 -0.550 0.000 2.270 79 N HA 0.158 4.901 4.740 0.006 0.000 0.198 79 N C 0.008 175.363 175.510 -0.257 0.000 1.117 79 N CA -0.343 52.380 53.050 -0.545 0.000 0.845 79 N CB 0.149 38.216 38.487 -0.700 0.000 0.980 79 N HN 0.513 nan 8.380 nan 0.000 0.486 80 S N -0.826 114.799 115.700 -0.126 0.000 2.449 80 S HA 0.345 4.818 4.470 0.006 0.000 0.310 80 S C 0.716 175.330 174.600 0.024 0.000 1.096 80 S CA -0.523 57.643 58.200 -0.056 0.000 1.095 80 S CB 1.084 64.266 63.200 -0.030 0.000 1.007 80 S HN 0.149 nan 8.310 nan 0.000 0.474 81 T N 3.740 118.309 114.554 0.025 0.000 2.788 81 T HA -0.093 4.261 4.350 0.006 0.000 0.268 81 T C 1.580 176.248 174.700 -0.054 0.000 1.044 81 T CA 1.656 63.777 62.100 0.034 0.000 1.139 81 T CB -0.312 68.506 68.868 -0.083 0.000 0.867 81 T HN 0.839 nan 8.240 nan 0.000 0.454 82 E N 0.690 120.840 120.200 -0.083 0.000 2.051 82 E HA -0.192 4.161 4.350 0.006 0.000 0.192 82 E C 2.195 178.816 176.600 0.035 0.000 0.991 82 E CA 1.142 57.532 56.400 -0.018 0.000 0.799 82 E CB 0.000 29.679 29.700 -0.036 0.000 0.748 82 E HN 0.141 nan 8.360 nan 0.000 0.449 83 K N 0.063 120.477 120.400 0.024 0.000 2.155 83 K HA -0.043 4.281 4.320 0.006 0.000 0.203 83 K C 1.923 178.555 176.600 0.052 0.000 1.052 83 K CA 1.747 58.056 56.287 0.038 0.000 0.948 83 K CB -0.491 32.030 32.500 0.036 0.000 0.728 83 K HN 0.055 nan 8.250 nan 0.000 0.448 84 T N 1.427 116.016 114.554 0.057 0.000 2.708 84 T HA -0.139 4.214 4.350 0.006 0.000 0.266 84 T C 1.522 176.248 174.700 0.043 0.000 1.037 84 T CA 1.385 63.522 62.100 0.061 0.000 1.146 84 T CB -0.319 68.590 68.868 0.068 0.000 0.865 84 T HN 0.170 nan 8.240 nan 0.000 0.435 85 L N 1.677 122.930 121.223 0.050 0.000 2.042 85 L HA -0.035 4.308 4.340 0.006 0.000 0.210 85 L C 2.336 179.234 176.870 0.048 0.000 1.076 85 L CA 1.873 56.748 54.840 0.058 0.000 0.749 85 L CB -0.617 41.521 42.059 0.130 0.000 0.893 85 L HN 0.079 nan 8.230 nan 0.000 0.432 86 K N -0.513 119.919 120.400 0.053 0.000 2.032 86 K HA -0.192 4.132 4.320 0.006 0.000 0.209 86 K C 2.105 178.728 176.600 0.039 0.000 1.048 86 K CA 1.956 58.268 56.287 0.042 0.000 0.927 86 K CB -0.288 32.237 32.500 0.041 0.000 0.712 86 K HN 0.447 nan 8.250 nan 0.000 0.441 87 L N 0.666 121.917 121.223 0.046 0.000 2.093 87 L HA -0.157 4.187 4.340 0.006 0.000 0.208 87 L C 2.456 179.352 176.870 0.044 0.000 1.085 87 L CA 0.636 55.505 54.840 0.048 0.000 0.755 87 L CB -0.309 41.788 42.059 0.062 0.000 0.904 87 L HN 0.018 nan 8.230 nan 0.000 0.435 88 V N -0.260 119.680 119.914 0.044 0.000 2.295 88 V HA -0.292 3.831 4.120 0.006 0.000 0.246 88 V C 2.716 178.827 176.094 0.028 0.000 1.049 88 V CA 1.783 64.106 62.300 0.039 0.000 1.024 88 V CB -0.495 31.350 31.823 0.036 0.000 0.648 88 V HN 0.313 nan 8.190 nan 0.000 0.447 89 K N -1.068 119.345 120.400 0.022 0.000 2.147 89 K HA -0.171 4.152 4.320 0.006 0.000 0.205 89 K C 2.135 178.745 176.600 0.017 0.000 1.049 89 K CA 1.341 57.637 56.287 0.015 0.000 0.936 89 K CB -0.495 32.012 32.500 0.011 0.000 0.722 89 K HN 0.718 nan 8.250 nan 0.000 0.446 90 Q N -0.304 119.509 119.800 0.021 0.000 2.050 90 Q HA -0.086 4.258 4.340 0.006 0.000 0.202 90 Q C 2.449 178.460 176.000 0.018 0.000 0.980 90 Q CA 1.694 57.509 55.803 0.019 0.000 0.840 90 Q CB -0.426 28.326 28.738 0.022 0.000 0.898 90 Q HN 0.532 nan 8.270 nan 0.000 0.424 91 A N 1.119 123.952 122.820 0.022 0.000 1.902 91 A HA -0.267 4.057 4.320 0.006 0.000 0.217 91 A C 1.927 179.521 177.584 0.018 0.000 1.181 91 A CA 1.670 53.720 52.037 0.020 0.000 0.623 91 A CB -0.583 18.432 19.000 0.026 0.000 0.818 91 A HN 0.453 nan 8.150 nan 0.000 0.443 92 E N -0.229 119.982 120.200 0.018 0.000 2.038 92 E HA -0.279 4.075 4.350 0.006 0.000 0.195 92 E C 1.902 178.510 176.600 0.012 0.000 1.000 92 E CA 1.784 58.193 56.400 0.015 0.000 0.803 92 E CB -0.093 29.615 29.700 0.013 0.000 0.750 92 E HN 0.428 nan 8.360 nan 0.000 0.448 93 K N 0.239 120.646 120.400 0.012 0.000 2.152 93 K HA -0.079 4.245 4.320 0.006 0.000 0.206 93 K C 1.924 178.530 176.600 0.010 0.000 1.048 93 K CA 0.903 57.195 56.287 0.010 0.000 0.933 93 K CB -0.127 32.378 32.500 0.009 0.000 0.721 93 K HN 0.219 nan 8.250 nan 0.000 0.447 94 L N -1.062 120.168 121.223 0.011 0.000 2.465 94 L HA 0.041 4.384 4.340 0.006 0.000 0.224 94 L C 1.021 177.897 176.870 0.010 0.000 1.145 94 L CA 0.643 55.489 54.840 0.010 0.000 0.834 94 L CB -0.238 41.826 42.059 0.010 0.000 0.944 94 L HN 0.497 nan 8.230 nan 0.000 0.451 95 G N -0.191 108.615 108.800 0.010 0.000 2.130 95 G HA2 -0.207 3.756 3.960 0.006 0.000 0.216 95 G HA3 -0.207 3.756 3.960 0.006 0.000 0.216 95 G C 0.388 175.294 174.900 0.010 0.000 0.999 95 G CA -0.128 44.978 45.100 0.010 0.000 0.686 95 G HN 0.488 nan 8.290 nan 0.000 0.515 96 A N -0.426 122.400 122.820 0.010 0.000 2.507 96 A HA 0.510 4.833 4.320 0.006 0.000 0.235 96 A C 1.115 178.705 177.584 0.011 0.000 1.070 96 A CA 1.213 53.255 52.037 0.008 0.000 0.768 96 A CB 0.106 19.112 19.000 0.010 0.000 1.011 96 A HN 0.611 nan 8.150 nan 0.000 0.502 97 N N -0.233 118.471 118.700 0.006 0.000 2.373 97 N HA 0.376 5.119 4.740 0.006 0.000 0.181 97 N C 0.459 175.983 175.510 0.024 0.000 1.082 97 N CA 0.654 53.713 53.050 0.014 0.000 0.885 97 N CB 0.493 38.985 38.487 0.009 0.000 0.977 97 N HN 0.908 nan 8.380 nan 0.000 0.462 98 G N -0.330 108.481 108.800 0.018 0.000 2.451 98 G HA2 0.438 4.401 3.960 0.006 0.000 0.292 98 G HA3 0.438 4.401 3.960 0.006 0.000 0.292 98 G C -1.843 173.073 174.900 0.027 0.000 1.427 98 G CA -0.621 44.496 45.100 0.029 0.000 0.792 98 G HN 0.038 nan 8.290 nan 0.000 0.498 99 V N -2.034 117.908 119.914 0.047 0.000 2.823 99 V HA 0.881 5.004 4.120 0.006 0.000 0.312 99 V C -0.848 175.294 176.094 0.078 0.000 1.072 99 V CA -1.228 61.107 62.300 0.058 0.000 0.937 99 V CB 1.739 33.607 31.823 0.074 0.000 1.013 99 V HN 1.023 nan 8.190 nan 0.000 0.430 100 L N 4.015 125.286 121.223 0.080 0.000 2.280 100 L HA 0.769 5.112 4.340 0.006 0.000 0.287 100 L C -0.603 176.392 176.870 0.208 0.000 1.023 100 L CA -0.020 54.887 54.840 0.113 0.000 0.819 100 L CB 1.467 43.541 42.059 0.026 0.000 1.212 100 L HN 0.649 nan 8.230 nan 0.000 0.420 101 V N 6.379 126.474 119.914 0.302 0.000 2.325 101 V HA 0.300 4.423 4.120 0.006 0.000 0.280 101 V C 0.070 176.452 176.094 0.480 0.000 1.016 101 V CA -0.753 61.769 62.300 0.371 0.000 0.818 101 V CB 1.533 33.596 31.823 0.400 0.000 1.019 101 V HN 0.579 nan 8.190 nan 0.000 0.434 102 V N 5.887 126.056 119.914 0.426 0.000 2.843 102 V HA 0.197 4.320 4.120 0.006 0.000 0.305 102 V C 1.182 177.446 176.094 0.285 0.000 1.065 102 V CA 0.385 62.893 62.300 0.346 0.000 1.116 102 V CB 1.849 33.829 31.823 0.262 0.000 0.968 102 V HN 1.097 nan 8.190 nan 0.000 0.487 103 T N 5.903 120.598 114.554 0.235 0.000 2.933 103 T HA 0.131 4.484 4.350 0.006 0.000 0.306 103 T C -2.450 172.216 174.700 -0.055 0.000 1.045 103 T CA -0.881 61.292 62.100 0.123 0.000 1.143 103 T CB 0.319 69.251 68.868 0.107 0.000 1.003 103 T HN 0.656 nan 8.240 nan 0.000 0.540 104 P HA 0.044 nan 4.420 nan 0.000 0.257 104 P C -0.559 176.576 177.300 -0.275 0.000 1.162 104 P CA 0.167 62.999 63.100 -0.447 0.000 0.762 104 P CB -0.223 31.160 31.700 -0.527 0.000 0.753 105 Y N 2.584 122.876 120.300 -0.013 0.000 2.335 105 Y HA 0.403 4.956 4.550 0.005 0.000 0.323 105 Y C 1.371 177.350 175.900 0.131 0.000 1.224 105 Y CA -1.164 56.959 58.100 0.039 0.000 1.241 105 Y CB 0.145 38.629 38.460 0.040 0.000 1.235 105 Y HN 0.499 nan 8.280 nan 0.000 0.492 106 Y N 1.285 121.664 120.300 0.132 0.000 3.021 106 Y HA -0.408 4.146 4.550 0.006 0.000 0.469 106 Y C 1.016 176.922 175.900 0.010 0.000 1.266 106 Y CA 2.026 60.178 58.100 0.087 0.000 2.486 106 Y CB -1.648 36.903 38.460 0.152 0.000 0.892 106 Y HN 0.827 nan 8.280 nan 0.000 0.506 107 N N 1.181 119.821 118.700 -0.101 0.000 2.280 107 N HA 0.087 4.830 4.740 0.006 0.000 0.192 107 N C -0.107 175.316 175.510 -0.145 0.000 1.109 107 N CA 0.815 53.746 53.050 -0.198 0.000 0.855 107 N CB -0.193 38.200 38.487 -0.156 0.000 0.974 107 N HN 0.518 nan 8.380 nan 0.000 0.482 108 K N 0.662 121.003 120.400 -0.100 0.000 3.451 108 K HA -0.118 4.205 4.320 0.006 0.000 0.273 108 K C -2.099 174.458 176.600 -0.071 0.000 0.944 108 K CA 0.321 56.566 56.287 -0.070 0.000 0.734 108 K CB -1.406 31.057 32.500 -0.062 0.000 1.437 108 K HN 0.448 nan 8.250 nan 0.000 0.454 109 P HA -0.045 nan 4.420 nan 0.000 0.269 109 P C 0.471 177.753 177.300 -0.030 0.000 1.215 109 P CA 0.058 63.117 63.100 -0.069 0.000 0.780 109 P CB 0.475 32.114 31.700 -0.100 0.000 0.898 110 T N -0.802 113.742 114.554 -0.017 0.000 2.748 110 T HA 0.010 4.364 4.350 0.006 0.000 0.304 110 T C 1.420 176.137 174.700 0.029 0.000 1.041 110 T CA -0.356 61.745 62.100 0.003 0.000 1.033 110 T CB 0.269 69.139 68.868 0.003 0.000 0.995 110 T HN 0.300 nan 8.240 nan 0.000 0.536 111 Q N 0.302 120.123 119.800 0.035 0.000 2.096 111 Q HA -0.142 4.201 4.340 0.006 0.000 0.204 111 Q C 2.193 178.252 176.000 0.098 0.000 0.982 111 Q CA 2.015 57.855 55.803 0.061 0.000 0.850 111 Q CB -0.615 28.144 28.738 0.035 0.000 0.901 111 Q HN 0.935 nan 8.270 nan 0.000 0.422 112 E N 0.287 120.530 120.200 0.072 0.000 2.085 112 E HA -0.131 4.223 4.350 0.006 0.000 0.194 112 E C 1.964 178.661 176.600 0.162 0.000 0.994 112 E CA 1.572 58.038 56.400 0.110 0.000 0.801 112 E CB -0.733 29.003 29.700 0.059 0.000 0.743 112 E HN 0.385 nan 8.360 nan 0.000 0.453 113 G N 0.706 109.563 108.800 0.095 0.000 2.440 113 G HA2 -0.253 3.710 3.960 0.006 0.000 0.218 113 G HA3 -0.253 3.710 3.960 0.006 0.000 0.218 113 G C 1.619 176.578 174.900 0.098 0.000 1.154 113 G CA 1.058 46.198 45.100 0.067 0.000 0.767 113 G HN 0.315 nan 8.290 nan 0.000 0.552 114 L N -1.054 120.245 121.223 0.126 0.000 2.017 114 L HA -0.107 4.237 4.340 0.006 0.000 0.208 114 L C 2.580 179.669 176.870 0.365 0.000 1.073 114 L CA 1.469 56.435 54.840 0.210 0.000 0.745 114 L CB -0.585 41.622 42.059 0.247 0.000 0.894 114 L HN 0.296 nan 8.230 nan 0.000 0.432 115 Y N 0.976 121.397 120.300 0.202 0.000 2.097 115 Y HA -0.332 4.222 4.550 0.007 0.000 0.282 115 Y C 2.747 178.760 175.900 0.189 0.000 1.152 115 Y CA 1.825 60.044 58.100 0.198 0.000 1.136 115 Y CB -0.311 38.216 38.460 0.111 0.000 0.975 115 Y HN 0.178 nan 8.280 nan 0.000 0.498 116 Q N -1.457 118.446 119.800 0.170 0.000 2.124 116 Q HA -0.278 4.066 4.340 0.006 0.000 0.202 116 Q C 2.094 178.118 176.000 0.040 0.000 0.977 116 Q CA 1.712 57.550 55.803 0.058 0.000 0.850 116 Q CB -0.432 28.374 28.738 0.112 0.000 0.901 116 Q HN 0.679 nan 8.270 nan 0.000 0.429 117 H N -0.248 118.780 119.070 -0.069 0.000 2.290 117 H HA -0.198 4.362 4.556 0.006 0.000 0.298 117 H C 1.458 176.680 175.328 -0.177 0.000 1.087 117 H CA 2.021 57.964 56.048 -0.175 0.000 1.291 117 H CB -0.215 29.360 29.762 -0.311 0.000 1.369 117 H HN 0.230 nan 8.280 nan 0.000 0.492 118 Y N 0.541 120.848 120.300 0.012 0.000 2.242 118 Y HA -0.096 4.456 4.550 0.004 0.000 0.291 118 Y C 2.739 178.569 175.900 -0.116 0.000 1.137 118 Y CA 1.481 59.545 58.100 -0.060 0.000 1.181 118 Y CB -0.279 38.201 38.460 0.033 0.000 0.989 118 Y HN 0.223 nan 8.280 nan 0.000 0.527 119 K N -0.560 119.794 120.400 -0.077 0.000 2.026 119 K HA -0.271 4.052 4.320 0.006 0.000 0.208 119 K C 2.087 178.657 176.600 -0.049 0.000 1.048 119 K CA 1.627 57.823 56.287 -0.153 0.000 0.929 119 K CB -0.634 31.669 32.500 -0.329 0.000 0.713 119 K HN 0.287 nan 8.250 nan 0.000 0.439 120 Y N 1.348 121.567 120.300 -0.135 0.000 2.114 120 Y HA -0.259 4.294 4.550 0.006 0.000 0.282 120 Y C 1.768 177.603 175.900 -0.109 0.000 1.165 120 Y CA 2.089 60.124 58.100 -0.109 0.000 1.148 120 Y CB -0.122 38.270 38.460 -0.113 0.000 0.972 120 Y HN 0.060 nan 8.280 nan 0.000 0.504 121 I N -1.153 119.407 120.570 -0.017 0.000 2.202 121 I HA -0.305 3.869 4.170 0.006 0.000 0.242 121 I C 2.786 178.859 176.117 -0.072 0.000 1.091 121 I CA 1.547 62.805 61.300 -0.071 0.000 1.368 121 I CB -0.774 37.170 38.000 -0.094 0.000 1.058 121 I HN 0.219 nan 8.210 nan 0.000 0.410 122 S N 0.830 116.513 115.700 -0.029 0.000 2.374 122 S HA -0.250 4.223 4.470 0.006 0.000 0.227 122 S C 1.822 176.393 174.600 -0.049 0.000 1.037 122 S CA 1.748 59.942 58.200 -0.009 0.000 1.024 122 S CB -0.361 62.850 63.200 0.019 0.000 0.861 122 S HN 0.474 nan 8.310 nan 0.000 0.456 123 E N -0.214 119.928 120.200 -0.097 0.000 2.478 123 E HA 0.039 4.392 4.350 0.006 0.000 0.198 123 E C 1.608 178.126 176.600 -0.136 0.000 1.046 123 E CA 0.394 56.729 56.400 -0.110 0.000 0.870 123 E CB 0.078 29.700 29.700 -0.130 0.000 0.818 123 E HN 0.458 nan 8.360 nan 0.000 0.527 124 R N -0.226 120.179 120.500 -0.158 0.000 2.565 124 R HA 0.140 4.483 4.340 0.006 0.000 0.347 124 R C -0.042 176.204 176.300 -0.089 0.000 1.010 124 R CA 0.050 56.055 56.100 -0.159 0.000 1.126 124 R CB 1.421 31.557 30.300 -0.274 0.000 1.331 124 R HN -0.127 nan 8.270 nan 0.000 0.552 125 T N -1.348 113.173 114.554 -0.055 0.000 2.900 125 T HA 0.167 4.520 4.350 0.006 0.000 0.303 125 T C -0.550 174.144 174.700 -0.009 0.000 1.142 125 T CA -0.677 61.409 62.100 -0.024 0.000 1.007 125 T CB 1.766 70.629 68.868 -0.008 0.000 1.156 125 T HN -0.126 nan 8.240 nan 0.000 0.490 126 D N 1.957 122.357 120.400 -0.000 0.000 2.349 126 D HA 0.210 4.854 4.640 0.006 0.000 0.215 126 D C 0.804 177.116 176.300 0.021 0.000 1.016 126 D CA 0.266 54.271 54.000 0.009 0.000 0.870 126 D CB 0.222 41.027 40.800 0.008 0.000 0.917 126 D HN 0.441 nan 8.370 nan 0.000 0.524 127 L N 0.754 121.992 121.223 0.024 0.000 2.452 127 L HA 0.239 4.583 4.340 0.006 0.000 0.267 127 L C 1.265 178.164 176.870 0.047 0.000 1.188 127 L CA -0.439 54.422 54.840 0.035 0.000 0.821 127 L CB 0.776 42.856 42.059 0.035 0.000 1.102 127 L HN -0.052 nan 8.230 nan 0.000 0.470 128 G N 3.182 112.015 108.800 0.055 0.000 2.406 128 G HA2 0.427 4.390 3.960 0.006 0.000 0.251 128 G HA3 0.427 4.390 3.960 0.006 0.000 0.251 128 G C -0.525 174.422 174.900 0.078 0.000 1.271 128 G CA -0.371 44.770 45.100 0.070 0.000 0.859 128 G HN 0.450 nan 8.290 nan 0.000 0.540 129 I N 1.563 122.190 120.570 0.094 0.000 2.433 129 I HA 0.273 4.446 4.170 0.006 0.000 0.292 129 I C -0.431 175.757 176.117 0.119 0.000 1.001 129 I CA -0.930 60.441 61.300 0.118 0.000 1.119 129 I CB 2.458 40.547 38.000 0.147 0.000 1.289 129 I HN 0.084 nan 8.210 nan 0.000 0.438 130 V N 6.810 126.804 119.914 0.134 0.000 2.384 130 V HA 0.292 4.415 4.120 0.006 0.000 0.287 130 V C 0.188 176.388 176.094 0.177 0.000 1.020 130 V CA -0.767 61.624 62.300 0.151 0.000 0.850 130 V CB 1.698 33.614 31.823 0.155 0.000 0.987 130 V HN 0.390 nan 8.190 nan 0.000 0.436 131 V N 5.323 125.305 119.914 0.113 0.000 2.715 131 V HA 0.151 4.275 4.120 0.006 0.000 0.299 131 V C -0.457 175.801 176.094 0.274 0.000 1.054 131 V CA -0.127 62.217 62.300 0.074 0.000 1.077 131 V CB 0.821 32.545 31.823 -0.166 0.000 0.972 131 V HN 0.748 nan 8.190 nan 0.000 0.484 132 Y N 5.145 125.554 120.300 0.182 0.000 2.338 132 Y HA 0.513 5.068 4.550 0.008 0.000 0.328 132 Y C -0.364 175.641 175.900 0.175 0.000 0.965 132 Y CA -2.053 56.150 58.100 0.173 0.000 1.208 132 Y CB 1.267 39.831 38.460 0.174 0.000 1.132 132 Y HN 0.713 nan 8.280 nan 0.000 0.469 133 N N 4.368 123.203 118.700 0.226 0.000 2.444 133 N HA 0.498 5.242 4.740 0.006 0.000 0.262 133 N C -1.794 173.693 175.510 -0.038 0.000 0.974 133 N CA -0.228 52.852 53.050 0.051 0.000 0.933 133 N CB 1.451 40.005 38.487 0.110 0.000 1.137 133 N HN 0.442 nan 8.380 nan 0.000 0.498 134 V N 7.157 126.970 119.914 -0.168 0.000 2.811 134 V HA 0.366 4.490 4.120 0.006 0.000 0.266 134 V C -1.958 174.096 176.094 -0.066 0.000 0.872 134 V CA -1.289 60.930 62.300 -0.135 0.000 0.992 134 V CB 1.380 33.021 31.823 -0.304 0.000 1.016 134 V HN 0.641 nan 8.190 nan 0.000 0.496 135 P HA -0.063 nan 4.420 nan 0.000 0.218 135 P C 1.624 178.931 177.300 0.013 0.000 1.148 135 P CA 1.760 64.862 63.100 0.004 0.000 0.822 135 P CB 0.150 31.858 31.700 0.013 0.000 0.784 136 G N -0.071 108.738 108.800 0.014 0.000 2.448 136 G HA2 -0.210 3.753 3.960 0.006 0.000 0.219 136 G HA3 -0.210 3.753 3.960 0.006 0.000 0.219 136 G C 1.752 176.669 174.900 0.028 0.000 1.127 136 G CA 0.338 45.452 45.100 0.023 0.000 0.766 136 G HN 0.284 nan 8.290 nan 0.000 0.552 137 R N -0.506 120.005 120.500 0.019 0.000 2.175 137 R HA 0.063 4.406 4.340 0.006 0.000 0.202 137 R C 2.770 179.096 176.300 0.043 0.000 1.018 137 R CA 1.380 57.492 56.100 0.019 0.000 1.029 137 R CB -0.103 30.198 30.300 0.001 0.000 0.959 137 R HN 0.453 nan 8.270 nan 0.000 0.480 138 T N -3.525 111.058 114.554 0.049 0.000 3.040 138 T HA 0.176 4.529 4.350 0.006 0.000 0.252 138 T C 1.500 176.262 174.700 0.103 0.000 1.064 138 T CA 0.669 62.836 62.100 0.111 0.000 1.110 138 T CB 0.707 69.620 68.868 0.074 0.000 0.921 138 T HN 0.337 nan 8.240 nan 0.000 0.480 139 G N 0.462 109.299 108.800 0.062 0.000 2.159 139 G HA2 -0.152 3.812 3.960 0.006 0.000 0.256 139 G HA3 -0.152 3.812 3.960 0.006 0.000 0.256 139 G C 0.039 174.954 174.900 0.025 0.000 0.977 139 G CA 0.119 45.247 45.100 0.047 0.000 0.652 139 G HN 1.140 nan 8.290 nan 0.000 0.531 140 V N -0.125 119.803 119.914 0.023 0.000 2.808 140 V HA 0.763 4.886 4.120 0.006 0.000 0.308 140 V C -1.043 175.064 176.094 0.021 0.000 1.099 140 V CA -0.725 61.584 62.300 0.015 0.000 0.920 140 V CB 2.099 33.926 31.823 0.007 0.000 1.014 140 V HN 0.448 nan 8.190 nan 0.000 0.425 141 N N 4.235 122.949 118.700 0.023 0.000 2.408 141 N HA 0.513 5.257 4.740 0.006 0.000 0.280 141 N C -0.924 174.611 175.510 0.041 0.000 1.002 141 N CA -0.335 52.733 53.050 0.030 0.000 0.907 141 N CB 1.982 40.483 38.487 0.023 0.000 1.161 141 N HN 0.470 nan 8.380 nan 0.000 0.488 142 V N 4.719 124.667 119.914 0.057 0.000 2.439 142 V HA 0.139 4.263 4.120 0.006 0.000 0.271 142 V C 0.722 176.844 176.094 0.047 0.000 1.040 142 V CA -0.427 61.914 62.300 0.069 0.000 1.002 142 V CB -0.124 31.752 31.823 0.087 0.000 1.000 142 V HN 0.564 nan 8.190 nan 0.000 0.477 143 L N 7.618 128.862 121.223 0.036 0.000 2.461 143 L HA 0.151 4.494 4.340 0.006 0.000 0.272 143 L C -1.037 175.841 176.870 0.014 0.000 1.197 143 L CA -1.277 53.575 54.840 0.019 0.000 0.836 143 L CB 0.490 42.555 42.059 0.009 0.000 1.105 143 L HN 0.413 nan 8.230 nan 0.000 0.477 144 P HA -0.211 nan 4.420 nan 0.000 0.216 144 P C 0.909 178.193 177.300 -0.026 0.000 1.154 144 P CA 1.319 64.415 63.100 -0.006 0.000 0.865 144 P CB 0.241 31.936 31.700 -0.008 0.000 0.789 145 E N -1.422 118.762 120.200 -0.026 0.000 2.153 145 E HA -0.117 4.237 4.350 0.006 0.000 0.194 145 E C 1.912 178.485 176.600 -0.045 0.000 0.988 145 E CA 1.503 57.878 56.400 -0.042 0.000 0.811 145 E CB -1.260 28.416 29.700 -0.039 0.000 0.746 145 E HN 0.259 nan 8.360 nan 0.000 0.466 146 T N 0.446 114.989 114.554 -0.019 0.000 2.812 146 T HA -0.069 4.284 4.350 0.006 0.000 0.264 146 T C 2.020 176.727 174.700 0.011 0.000 1.042 146 T CA 1.132 63.237 62.100 0.009 0.000 1.140 146 T CB -0.344 68.554 68.868 0.049 0.000 0.870 146 T HN 0.293 nan 8.240 nan 0.000 0.445 147 A N 1.543 124.357 122.820 -0.009 0.000 1.940 147 A HA 0.093 4.416 4.320 0.006 0.000 0.219 147 A C 2.600 180.072 177.584 -0.187 0.000 1.176 147 A CA 1.878 53.883 52.037 -0.053 0.000 0.631 147 A CB -1.029 17.966 19.000 -0.007 0.000 0.814 147 A HN 0.508 nan 8.150 nan 0.000 0.446 148 A N -0.567 122.154 122.820 -0.164 0.000 1.930 148 A HA -0.113 4.210 4.320 0.006 0.000 0.217 148 A C 2.232 179.706 177.584 -0.182 0.000 1.175 148 A CA 1.575 53.480 52.037 -0.220 0.000 0.627 148 A CB -0.441 18.476 19.000 -0.140 0.000 0.815 148 A HN 0.562 nan 8.150 nan 0.000 0.443 149 R N -0.260 120.179 120.500 -0.101 0.000 2.075 149 R HA -0.040 4.303 4.340 0.006 0.000 0.232 149 R C 1.903 178.239 176.300 0.061 0.000 1.126 149 R CA 1.516 57.586 56.100 -0.052 0.000 0.963 149 R CB -0.376 29.866 30.300 -0.098 0.000 0.858 149 R HN 0.528 nan 8.270 nan 0.000 0.435 150 I N 0.950 121.570 120.570 0.084 0.000 2.127 150 I HA -0.301 3.873 4.170 0.006 0.000 0.241 150 I C 2.615 178.686 176.117 -0.076 0.000 1.075 150 I CA 1.439 62.789 61.300 0.083 0.000 1.334 150 I CB -0.479 37.546 38.000 0.041 0.000 1.040 150 I HN 0.306 nan 8.210 nan 0.000 0.405 151 A N 0.809 123.393 122.820 -0.393 0.000 1.884 151 A HA -0.301 4.022 4.320 0.006 0.000 0.219 151 A C 2.531 179.983 177.584 -0.220 0.000 1.197 151 A CA 2.464 54.122 52.037 -0.631 0.000 0.637 151 A CB -1.101 17.155 19.000 -1.239 0.000 0.827 151 A HN 0.479 nan 8.150 nan 0.000 0.450 152 A N -0.804 121.921 122.820 -0.158 0.000 1.902 152 A HA -0.151 4.172 4.320 0.006 0.000 0.217 152 A C 1.723 179.306 177.584 -0.000 0.000 1.181 152 A CA 2.027 54.025 52.037 -0.066 0.000 0.623 152 A CB -0.406 18.561 19.000 -0.055 0.000 0.818 152 A HN 0.494 nan 8.150 nan 0.000 0.443 153 D N -1.131 119.297 120.400 0.047 0.000 2.338 153 D HA 0.186 4.830 4.640 0.006 0.000 0.208 153 D C 0.189 176.533 176.300 0.073 0.000 0.997 153 D CA 0.429 54.486 54.000 0.095 0.000 0.880 153 D CB 0.125 41.058 40.800 0.222 0.000 0.980 153 D HN 0.341 nan 8.370 nan 0.000 0.509 154 L N 1.600 122.862 121.223 0.065 0.000 2.313 154 L HA 0.307 4.651 4.340 0.006 0.000 0.273 154 L C 1.008 177.926 176.870 0.080 0.000 1.028 154 L CA -0.593 54.281 54.840 0.056 0.000 0.871 154 L CB 1.637 43.722 42.059 0.044 0.000 1.242 154 L HN -0.390 nan 8.230 nan 0.000 0.434 155 K N 1.092 121.530 120.400 0.064 0.000 2.211 155 K HA -0.081 4.242 4.320 0.006 0.000 0.203 155 K C 1.368 178.019 176.600 0.086 0.000 1.050 155 K CA 0.975 57.306 56.287 0.073 0.000 0.945 155 K CB -0.038 32.492 32.500 0.050 0.000 0.732 155 K HN 0.411 nan 8.250 nan 0.000 0.451 156 N N 0.202 118.947 118.700 0.075 0.000 2.396 156 N HA -0.063 4.681 4.740 0.006 0.000 0.180 156 N C -0.405 175.165 175.510 0.101 0.000 1.028 156 N CA 0.226 53.321 53.050 0.074 0.000 0.893 156 N CB 0.282 38.801 38.487 0.054 0.000 0.967 156 N HN -0.156 nan 8.380 nan 0.000 0.440 157 V N 1.903 121.900 119.914 0.137 0.000 2.405 157 V HA 0.047 4.170 4.120 0.006 0.000 0.264 157 V C 1.291 177.517 176.094 0.219 0.000 1.048 157 V CA -0.217 62.190 62.300 0.178 0.000 0.966 157 V CB 1.085 33.033 31.823 0.208 0.000 1.015 157 V HN 0.120 nan 8.190 nan 0.000 0.477 158 V N 2.134 122.074 119.914 0.044 0.000 3.644 158 V HA 0.744 4.868 4.120 0.006 0.000 0.267 158 V C 0.749 176.469 176.094 -0.622 0.000 1.277 158 V CA 0.920 63.161 62.300 -0.097 0.000 1.096 158 V CB -0.017 31.814 31.823 0.014 0.000 0.828 158 V HN 0.914 nan 8.190 nan 0.000 0.446 159 G N -0.673 107.654 108.800 -0.789 0.000 2.430 159 G HA2 0.605 4.568 3.960 0.006 0.000 0.300 159 G HA3 0.605 4.568 3.960 0.006 0.000 0.300 159 G C -1.794 172.822 174.900 -0.474 0.000 1.330 159 G CA -0.001 44.369 45.100 -1.217 0.000 0.813 159 G HN 0.330 nan 8.290 nan 0.000 0.487 163 A N 4.191 127.139 122.820 0.213 0.000 2.387 163 A HA 0.201 4.525 4.320 0.006 0.000 0.234 163 A C 0.662 178.303 177.584 0.096 0.000 1.253 163 A CA -0.282 51.860 52.037 0.175 0.000 0.894 163 A CB -0.099 19.074 19.000 0.289 0.000 0.963 163 A HN 0.370 nan 8.150 nan 0.000 0.508 164 N N 1.668 120.414 118.700 0.077 0.000 2.452 164 N HA 0.100 4.844 4.740 0.006 0.000 0.266 164 N C -1.798 173.733 175.510 0.036 0.000 1.175 164 N CA -1.588 51.489 53.050 0.045 0.000 0.945 164 N CB 1.309 39.819 38.487 0.040 0.000 1.063 164 N HN 0.094 nan 8.380 nan 0.000 0.472 165 P HA -0.006 nan 4.420 nan 0.000 0.241 165 P C -0.181 177.121 177.300 0.003 0.000 1.191 165 P CA 0.151 63.258 63.100 0.011 0.000 0.771 165 P CB 0.183 31.881 31.700 -0.003 0.000 0.929 166 D N 0.630 121.031 120.400 0.003 0.000 2.401 166 D HA -0.031 4.612 4.640 0.006 0.000 0.254 166 D C 1.132 177.424 176.300 -0.012 0.000 1.192 166 D CA -0.255 53.740 54.000 -0.008 0.000 0.885 166 D CB 0.420 41.218 40.800 -0.003 0.000 1.147 166 D HN -0.179 nan 8.370 nan 0.000 0.478 167 I N 3.633 124.184 120.570 -0.031 0.000 2.493 167 I HA -0.187 3.986 4.170 0.006 0.000 0.254 167 I C 1.399 177.500 176.117 -0.026 0.000 1.160 167 I CA 1.184 62.461 61.300 -0.039 0.000 1.445 167 I CB -0.107 37.842 38.000 -0.085 0.000 1.086 167 I HN 0.401 nan 8.210 nan 0.000 0.433 168 D N -0.164 120.222 120.400 -0.023 0.000 2.117 168 D HA -0.243 4.400 4.640 0.006 0.000 0.197 168 D C 2.021 178.316 176.300 -0.009 0.000 0.987 168 D CA 1.283 55.273 54.000 -0.016 0.000 0.829 168 D CB -0.079 40.712 40.800 -0.015 0.000 0.961 168 D HN 0.481 nan 8.370 nan 0.000 0.460 169 Q N 0.489 120.287 119.800 -0.003 0.000 2.046 169 Q HA -0.079 4.264 4.340 0.006 0.000 0.200 169 Q C 2.209 178.214 176.000 0.009 0.000 0.975 169 Q CA 1.136 56.943 55.803 0.006 0.000 0.836 169 Q CB -0.253 28.493 28.738 0.014 0.000 0.896 169 Q HN 0.269 nan 8.270 nan 0.000 0.428 170 I N 0.561 121.136 120.570 0.008 0.000 2.179 170 I HA -0.259 3.915 4.170 0.006 0.000 0.242 170 I C 2.015 178.130 176.117 -0.003 0.000 1.088 170 I CA 1.645 62.950 61.300 0.009 0.000 1.357 170 I CB -0.381 37.626 38.000 0.010 0.000 1.051 170 I HN 0.391 nan 8.210 nan 0.000 0.409 171 D N 0.613 121.008 120.400 -0.009 0.000 2.104 171 D HA -0.203 4.441 4.640 0.006 0.000 0.194 171 D C 2.389 178.681 176.300 -0.012 0.000 0.994 171 D CA 1.372 55.364 54.000 -0.014 0.000 0.830 171 D CB 0.143 40.934 40.800 -0.015 0.000 0.959 171 D HN 0.012 nan 8.370 nan 0.000 0.452 172 R N -0.299 120.196 120.500 -0.009 0.000 2.090 172 R HA 0.004 4.348 4.340 0.006 0.000 0.228 172 R C 2.393 178.688 176.300 -0.009 0.000 1.110 172 R CA 1.137 57.231 56.100 -0.011 0.000 0.973 172 R CB -1.010 29.283 30.300 -0.010 0.000 0.869 172 R HN 0.288 nan 8.270 nan 0.000 0.440 173 T N 1.365 115.919 114.554 0.001 0.000 2.652 173 T HA -0.111 4.242 4.350 0.006 0.000 0.267 173 T C 2.059 176.766 174.700 0.012 0.000 1.039 173 T CA 1.635 63.743 62.100 0.013 0.000 1.153 173 T CB -0.253 68.637 68.868 0.035 0.000 0.863 173 T HN -0.038 nan 8.240 nan 0.000 0.428 174 V N 1.109 121.023 119.914 0.001 0.000 2.261 174 V HA -0.183 3.940 4.120 0.006 0.000 0.246 174 V C 2.713 178.799 176.094 -0.013 0.000 1.047 174 V CA 2.133 64.426 62.300 -0.011 0.000 1.015 174 V CB -0.920 30.885 31.823 -0.030 0.000 0.642 174 V HN 0.516 nan 8.190 nan 0.000 0.446 175 S N -0.605 115.084 115.700 -0.017 0.000 2.356 175 S HA -0.132 4.341 4.470 0.006 0.000 0.223 175 S C 1.933 176.516 174.600 -0.029 0.000 1.032 175 S CA 1.757 59.944 58.200 -0.021 0.000 1.005 175 S CB -0.286 62.902 63.200 -0.019 0.000 0.867 175 S HN 0.475 nan 8.310 nan 0.000 0.449 176 L N 0.962 122.164 121.223 -0.035 0.000 2.131 176 L HA -0.027 4.317 4.340 0.006 0.000 0.206 176 L C 2.985 179.804 176.870 -0.085 0.000 1.087 176 L CA 1.604 56.412 54.840 -0.053 0.000 0.767 176 L CB -1.132 40.896 42.059 -0.053 0.000 0.917 176 L HN 0.549 nan 8.230 nan 0.000 0.441 177 T N -2.667 111.831 114.554 -0.092 0.000 2.777 177 T HA -0.200 4.153 4.350 0.006 0.000 0.266 177 T C 1.824 176.454 174.700 -0.116 0.000 1.040 177 T CA 0.976 62.961 62.100 -0.190 0.000 1.141 177 T CB -0.182 68.586 68.868 -0.167 0.000 0.868 177 T HN 0.221 nan 8.240 nan 0.000 0.444 178 K N 0.766 121.151 120.400 -0.026 0.000 2.228 178 K HA 0.067 4.390 4.320 0.006 0.000 0.202 178 K C 2.752 179.337 176.600 -0.025 0.000 1.051 178 K CA 0.772 57.058 56.287 -0.003 0.000 0.960 178 K CB -0.086 32.414 32.500 -0.001 0.000 0.743 178 K HN 0.488 nan 8.250 nan 0.000 0.458 179 Q N 0.018 119.795 119.800 -0.040 0.000 2.167 179 Q HA -0.086 4.258 4.340 0.006 0.000 0.202 179 Q C 2.046 178.015 176.000 -0.052 0.000 0.970 179 Q CA 1.289 57.068 55.803 -0.040 0.000 0.855 179 Q CB 0.000 28.714 28.738 -0.040 0.000 0.911 179 Q HN 0.309 nan 8.270 nan 0.000 0.438 180 A N 0.808 123.578 122.820 -0.082 0.000 1.930 180 A HA -0.022 4.302 4.320 0.006 0.000 0.215 180 A C 1.105 178.643 177.584 -0.077 0.000 1.176 180 A CA 0.563 52.542 52.037 -0.096 0.000 0.632 180 A CB 0.207 19.115 19.000 -0.154 0.000 0.819 180 A HN 0.141 nan 8.150 nan 0.000 0.445 181 R N -0.652 119.808 120.500 -0.067 0.000 2.549 181 R HA 0.214 4.558 4.340 0.006 0.000 0.291 181 R C 0.682 177.001 176.300 0.032 0.000 1.164 181 R CA 0.547 56.642 56.100 -0.009 0.000 0.973 181 R CB 1.097 31.400 30.300 0.004 0.000 1.210 181 R HN 0.274 nan 8.270 nan 0.000 0.422 182 S N 1.761 117.471 115.700 0.017 0.000 2.442 182 S HA -0.183 4.290 4.470 0.006 0.000 0.236 182 S C 0.804 175.414 174.600 0.016 0.000 1.007 182 S CA 1.592 59.798 58.200 0.010 0.000 0.965 182 S CB -0.207 62.990 63.200 -0.004 0.000 0.773 182 S HN 0.824 nan 8.310 nan 0.000 0.504 183 D N -0.794 119.627 120.400 0.035 0.000 2.349 183 D HA 0.191 4.834 4.640 0.006 0.000 0.214 183 D C 0.093 176.408 176.300 0.025 0.000 1.063 183 D CA -0.650 53.360 54.000 0.017 0.000 0.847 183 D CB -0.355 40.456 40.800 0.017 0.000 0.933 183 D HN 0.376 nan 8.370 nan 0.000 0.513 184 F N 1.888 121.777 119.950 -0.101 0.000 2.538 184 F HA 0.207 4.738 4.527 0.008 0.000 0.371 184 F C 0.229 175.878 175.800 -0.252 0.000 1.087 184 F CA -0.566 57.352 58.000 -0.137 0.000 1.250 184 F CB 0.519 39.454 39.000 -0.107 0.000 1.110 184 F HN -0.158 nan 8.300 nan 0.000 0.570 185 M N 6.343 125.459 119.600 -0.807 0.000 2.277 185 M HA 0.377 4.860 4.480 0.006 0.000 0.350 185 M C -0.908 174.738 176.300 -1.091 0.000 1.180 185 M CA -0.691 53.972 55.300 -1.062 0.000 1.103 185 M CB 1.202 32.812 32.600 -1.649 0.000 1.577 185 M HN 0.243 nan 8.290 nan 0.000 0.459 186 V N 3.410 122.781 119.914 -0.905 0.000 2.447 186 V HA 0.431 4.554 4.120 0.006 0.000 0.292 186 V C -1.036 174.756 176.094 -0.504 0.000 1.021 186 V CA -0.837 61.151 62.300 -0.519 0.000 0.850 186 V CB 1.613 33.323 31.823 -0.189 0.000 1.005 186 V HN 0.745 nan 8.190 nan 0.000 0.426 187 W N 1.704 122.943 121.300 -0.102 0.000 2.551 187 W HA 0.513 5.179 4.660 0.009 0.000 0.330 187 W C 0.652 177.163 176.519 -0.014 0.000 1.063 187 W CA -0.805 56.496 57.345 -0.073 0.000 1.222 187 W CB 2.000 31.411 29.460 -0.081 0.000 1.349 187 W HN 0.507 nan 8.180 nan 0.000 0.536 188 S N 0.881 116.708 115.700 0.213 0.000 2.562 188 S HA 0.273 4.746 4.470 0.006 0.000 0.281 188 S C 1.045 175.741 174.600 0.160 0.000 1.333 188 S CA 0.462 58.752 58.200 0.149 0.000 1.052 188 S CB 0.615 63.875 63.200 0.099 0.000 0.884 188 S HN 0.628 nan 8.310 nan 0.000 0.506 189 G N 3.752 112.640 108.800 0.147 0.000 3.233 189 G HA2 0.184 4.147 3.960 0.006 0.000 0.234 189 G HA3 0.184 4.147 3.960 0.006 0.000 0.234 189 G C -0.016 174.947 174.900 0.105 0.000 1.137 189 G CA -0.351 44.833 45.100 0.140 0.000 0.763 189 G HN 0.655 nan 8.290 nan 0.000 0.549 190 N N 0.718 119.460 118.700 0.071 0.000 2.410 190 N HA 0.149 4.893 4.740 0.006 0.000 0.287 190 N C -0.325 175.208 175.510 0.038 0.000 1.044 190 N CA -0.540 52.513 53.050 0.004 0.000 0.881 190 N CB 2.249 40.720 38.487 -0.027 0.000 1.405 190 N HN -0.133 nan 8.380 nan 0.000 0.490 191 D N 0.745 121.171 120.400 0.042 0.000 2.133 191 D HA -0.188 4.456 4.640 0.006 0.000 0.195 191 D C 0.926 177.300 176.300 0.123 0.000 0.997 191 D CA 1.611 55.669 54.000 0.097 0.000 0.840 191 D CB 0.175 41.058 40.800 0.138 0.000 0.947 191 D HN 0.654 nan 8.370 nan 0.000 0.452 192 D N -0.233 120.225 120.400 0.095 0.000 2.363 192 D HA -0.096 4.548 4.640 0.006 0.000 0.226 192 D C 1.298 177.751 176.300 0.255 0.000 1.020 192 D CA 0.280 54.391 54.000 0.185 0.000 0.892 192 D CB -0.058 40.806 40.800 0.108 0.000 0.900 192 D HN 0.035 nan 8.370 nan 0.000 0.531 193 R N -0.545 120.058 120.500 0.172 0.000 2.437 193 R HA 0.182 4.525 4.340 0.006 0.000 0.257 193 R C 1.420 177.790 176.300 0.117 0.000 0.927 193 R CA 0.200 56.409 56.100 0.182 0.000 1.078 193 R CB -0.263 30.103 30.300 0.110 0.000 1.161 193 R HN 0.174 nan 8.270 nan 0.000 0.529 194 T N 1.747 116.357 114.554 0.093 0.000 2.635 194 T HA -0.185 4.169 4.350 0.006 0.000 0.267 194 T C 1.467 176.100 174.700 -0.112 0.000 1.040 194 T CA 1.582 63.691 62.100 0.015 0.000 1.156 194 T CB -0.369 68.529 68.868 0.050 0.000 0.863 194 T HN 0.170 nan 8.240 nan 0.000 0.430 195 F N 1.209 120.977 119.950 -0.304 0.000 2.065 195 F HA -0.216 4.314 4.527 0.005 0.000 0.298 195 F C 1.986 177.444 175.800 -0.571 0.000 1.112 195 F CA 1.246 58.914 58.000 -0.554 0.000 1.212 195 F CB -0.668 37.763 39.000 -0.949 0.000 0.975 195 F HN 0.186 nan 8.300 nan 0.000 0.476 196 Y N -0.285 119.797 120.300 -0.363 0.000 2.314 196 Y HA -0.108 4.445 4.550 0.006 0.000 0.293 196 Y C 2.343 178.050 175.900 -0.322 0.000 1.129 196 Y CA 1.314 59.190 58.100 -0.373 0.000 1.201 196 Y CB -0.908 37.468 38.460 -0.140 0.000 0.999 196 Y HN 0.195 nan 8.280 nan 0.000 0.541 197 L N -0.591 120.556 121.223 -0.127 0.000 2.093 197 L HA -0.186 4.157 4.340 0.006 0.000 0.208 197 L C 1.951 178.659 176.870 -0.271 0.000 1.085 197 L CA 1.264 56.021 54.840 -0.137 0.000 0.755 197 L CB -0.372 41.648 42.059 -0.063 0.000 0.904 197 L HN 0.190 nan 8.230 nan 0.000 0.435 198 L N -1.131 119.806 121.223 -0.477 0.000 2.012 198 L HA -0.309 4.035 4.340 0.006 0.000 0.210 198 L C 2.660 179.052 176.870 -0.797 0.000 1.073 198 L CA 1.554 55.911 54.840 -0.806 0.000 0.748 198 L CB -0.848 40.386 42.059 -1.375 0.000 0.891 198 L HN 0.413 nan 8.230 nan 0.000 0.431 199 C N -0.242 118.631 119.300 -0.710 0.000 2.422 199 C HA -0.128 4.336 4.460 0.006 0.000 0.279 199 C C 3.047 177.956 174.990 -0.135 0.000 1.305 199 C CA 0.652 59.478 59.018 -0.319 0.000 1.757 199 C CB -1.150 26.361 27.740 -0.382 0.000 1.962 199 C HN 0.607 nan 8.230 nan 0.000 0.499 200 A N -0.659 122.071 122.820 -0.149 0.000 2.119 200 A HA 0.360 4.683 4.320 0.006 0.000 0.217 200 A C 1.792 179.343 177.584 -0.055 0.000 1.153 200 A CA 1.588 53.581 52.037 -0.073 0.000 0.692 200 A CB -0.629 18.333 19.000 -0.064 0.000 0.799 200 A HN 1.292 nan 8.150 nan 0.000 0.458 201 G N -2.451 106.305 108.800 -0.074 0.000 2.141 201 G HA2 0.094 4.057 3.960 0.006 0.000 0.164 201 G HA3 0.094 4.057 3.960 0.006 0.000 0.164 201 G C 0.611 175.482 174.900 -0.049 0.000 1.009 201 G CA 0.155 45.240 45.100 -0.025 0.000 0.677 201 G HN 1.212 nan 8.290 nan 0.000 0.508 202 G N -0.816 107.924 108.800 -0.100 0.000 2.535 202 G HA2 0.503 4.467 3.960 0.006 0.000 0.282 202 G HA3 0.503 4.467 3.960 0.006 0.000 0.282 202 G C 0.294 175.149 174.900 -0.075 0.000 1.350 202 G CA 0.342 45.368 45.100 -0.124 0.000 1.039 202 G HN 0.105 nan 8.290 nan 0.000 0.509 203 D N -0.543 119.765 120.400 -0.154 0.000 2.433 203 D HA 0.324 4.968 4.640 0.006 0.000 0.211 203 D C 1.183 177.614 176.300 0.218 0.000 1.114 203 D CA 0.914 54.864 54.000 -0.083 0.000 0.837 203 D CB 1.380 41.867 40.800 -0.522 0.000 0.984 203 D HN 0.746 nan 8.370 nan 0.000 0.505 204 G N 0.436 109.361 108.800 0.209 0.000 2.236 204 G HA2 0.044 4.007 3.960 0.006 0.000 0.231 204 G HA3 0.044 4.007 3.960 0.006 0.000 0.231 204 G C -1.754 173.329 174.900 0.304 0.000 1.334 204 G CA -0.141 45.142 45.100 0.304 0.000 1.137 204 G HN 0.239 nan 8.290 nan 0.000 0.482 205 V N 0.176 120.303 119.914 0.355 0.000 2.891 205 V HA 0.694 4.817 4.120 0.006 0.000 0.304 205 V C -1.049 175.164 176.094 0.199 0.000 1.171 205 V CA -0.813 61.634 62.300 0.244 0.000 0.943 205 V CB 1.700 33.606 31.823 0.139 0.000 1.037 205 V HN 0.881 nan 8.190 nan 0.000 0.427 206 I N 5.528 126.170 120.570 0.120 0.000 2.307 206 I HA 0.413 4.586 4.170 0.006 0.000 0.287 206 I C 0.324 176.439 176.117 -0.004 0.000 1.054 206 I CA 0.175 61.468 61.300 -0.012 0.000 1.218 206 I CB 1.464 39.402 38.000 -0.103 0.000 1.398 206 I HN 0.619 nan 8.210 nan 0.000 0.475 207 S N 4.227 119.919 115.700 -0.014 0.000 2.565 207 S HA 0.447 4.920 4.470 0.006 0.000 0.290 207 S C 0.789 175.406 174.600 0.028 0.000 1.150 207 S CA -0.639 57.578 58.200 0.028 0.000 1.058 207 S CB 1.817 65.027 63.200 0.017 0.000 1.032 207 S HN 0.366 nan 8.310 nan 0.000 0.510 208 V N 4.601 124.575 119.914 0.101 0.000 2.492 208 V HA -0.003 4.120 4.120 0.006 0.000 0.241 208 V C 2.204 178.323 176.094 0.042 0.000 1.041 208 V CA 1.085 63.436 62.300 0.085 0.000 1.057 208 V CB -0.392 31.551 31.823 0.200 0.000 0.711 208 V HN 0.788 nan 8.190 nan 0.000 0.468 209 V N 1.567 121.535 119.914 0.089 0.000 2.392 209 V HA -0.253 3.871 4.120 0.006 0.000 0.249 209 V C 2.687 178.788 176.094 0.012 0.000 1.059 209 V CA 2.328 64.663 62.300 0.057 0.000 1.051 209 V CB -1.014 30.863 31.823 0.090 0.000 0.658 209 V HN 0.761 nan 8.190 nan 0.000 0.455 210 S N 0.022 115.716 115.700 -0.009 0.000 2.469 210 S HA -0.219 4.254 4.470 0.006 0.000 0.238 210 S C 1.709 176.257 174.600 -0.087 0.000 0.998 210 S CA 1.377 59.542 58.200 -0.058 0.000 0.957 210 S CB -0.779 62.373 63.200 -0.080 0.000 0.764 210 S HN 0.679 nan 8.310 nan 0.000 0.514 211 N N 1.507 120.169 118.700 -0.065 0.000 2.149 211 N HA -0.105 4.638 4.740 0.006 0.000 0.188 211 N C 1.895 177.397 175.510 -0.013 0.000 1.019 211 N CA 2.037 55.042 53.050 -0.076 0.000 0.857 211 N CB -0.259 38.181 38.487 -0.078 0.000 0.997 211 N HN 0.683 nan 8.380 nan 0.000 0.426 212 V N -3.056 116.875 119.914 0.028 0.000 3.085 212 V HA 0.480 4.604 4.120 0.006 0.000 0.245 212 V C 0.939 177.134 176.094 0.168 0.000 1.114 212 V CA 0.625 63.001 62.300 0.126 0.000 1.108 212 V CB 0.236 32.103 31.823 0.072 0.000 0.798 212 V HN 0.110 nan 8.190 nan 0.000 0.471 213 A N 1.506 124.353 122.820 0.045 0.000 3.248 213 A HA 0.648 4.972 4.320 0.006 0.000 0.315 213 A C -1.183 176.357 177.584 -0.073 0.000 0.974 213 A CA -0.846 51.197 52.037 0.011 0.000 0.939 213 A CB 0.136 19.152 19.000 0.026 0.000 1.061 213 A HN 0.396 nan 8.150 nan 0.000 0.481 214 P HA -0.218 nan 4.420 nan 0.000 0.216 214 P C 1.409 178.619 177.300 -0.150 0.000 1.153 214 P CA 1.218 64.188 63.100 -0.218 0.000 0.848 214 P CB 0.266 31.725 31.700 -0.402 0.000 0.787 215 K N -0.163 120.146 120.400 -0.150 0.000 2.097 215 K HA -0.188 4.136 4.320 0.006 0.000 0.206 215 K C 2.257 178.833 176.600 -0.040 0.000 1.049 215 K CA 1.428 57.665 56.287 -0.083 0.000 0.933 215 K CB -0.156 32.306 32.500 -0.064 0.000 0.717 215 K HN -0.064 nan 8.250 nan 0.000 0.442 216 Q N -0.124 119.658 119.800 -0.030 0.000 2.079 216 Q HA -0.032 4.311 4.340 0.006 0.000 0.200 216 Q C 2.026 178.025 176.000 -0.002 0.000 0.974 216 Q CA 1.410 57.208 55.803 -0.008 0.000 0.840 216 Q CB -0.058 28.680 28.738 -0.000 0.000 0.898 216 Q HN 0.273 nan 8.270 nan 0.000 0.430 217 M N -0.372 119.224 119.600 -0.007 0.000 2.159 217 M HA -0.099 4.385 4.480 0.006 0.000 0.263 217 M C 2.053 178.359 176.300 0.010 0.000 1.063 217 M CA 0.993 56.298 55.300 0.008 0.000 1.110 217 M CB -0.685 31.918 32.600 0.004 0.000 1.374 217 M HN 0.083 nan 8.290 nan 0.000 0.411 218 V N 0.366 120.279 119.914 -0.002 0.000 2.343 218 V HA -0.260 3.864 4.120 0.006 0.000 0.247 218 V C 2.391 178.502 176.094 0.029 0.000 1.051 218 V CA 2.057 64.368 62.300 0.019 0.000 1.036 218 V CB -0.774 31.049 31.823 -0.000 0.000 0.654 218 V HN 0.520 nan 8.190 nan 0.000 0.451 219 E N 0.019 120.229 120.200 0.017 0.000 2.118 219 E HA -0.262 4.091 4.350 0.006 0.000 0.195 219 E C 2.280 178.892 176.600 0.021 0.000 0.992 219 E CA 1.569 57.982 56.400 0.021 0.000 0.804 219 E CB -0.149 29.559 29.700 0.013 0.000 0.741 219 E HN 0.593 nan 8.360 nan 0.000 0.458 220 L N 0.437 121.670 121.223 0.017 0.000 2.012 220 L HA -0.255 4.089 4.340 0.006 0.000 0.210 220 L C 2.436 179.298 176.870 -0.014 0.000 1.073 220 L CA 1.880 56.734 54.840 0.023 0.000 0.748 220 L CB -0.291 41.791 42.059 0.039 0.000 0.891 220 L HN 0.382 nan 8.230 nan 0.000 0.431 221 C N -0.320 118.938 119.300 -0.070 0.000 2.476 221 C HA -0.022 4.442 4.460 0.006 0.000 0.278 221 C C 3.075 177.902 174.990 -0.270 0.000 1.274 221 C CA 0.487 59.335 59.018 -0.283 0.000 1.713 221 C CB -1.339 26.284 27.740 -0.195 0.000 2.039 221 C HN 0.729 nan 8.230 nan 0.000 0.484 222 A N 0.833 123.656 122.820 0.004 0.000 1.908 222 A HA -0.189 4.134 4.320 0.006 0.000 0.218 222 A C 2.105 179.748 177.584 0.098 0.000 1.181 222 A CA 1.697 53.814 52.037 0.132 0.000 0.627 222 A CB -0.493 18.578 19.000 0.119 0.000 0.818 222 A HN 0.606 nan 8.150 nan 0.000 0.445 223 E N -1.323 118.907 120.200 0.051 0.000 2.110 223 E HA -0.206 4.147 4.350 0.006 0.000 0.193 223 E C 1.798 178.419 176.600 0.035 0.000 0.988 223 E CA 1.452 57.879 56.400 0.045 0.000 0.804 223 E CB -0.450 29.273 29.700 0.040 0.000 0.745 223 E HN 0.830 nan 8.360 nan 0.000 0.458 224 Y N 0.502 120.747 120.300 -0.092 0.000 2.133 224 Y HA -0.188 4.365 4.550 0.005 0.000 0.287 224 Y C 2.162 178.057 175.900 -0.010 0.000 1.134 224 Y CA 1.622 59.653 58.100 -0.114 0.000 1.133 224 Y CB -0.583 37.706 38.460 -0.285 0.000 0.987 224 Y HN -0.056 nan 8.280 nan 0.000 0.502 225 F N -0.216 119.849 119.950 0.191 0.000 2.250 225 F HA -0.241 4.289 4.527 0.005 0.000 0.301 225 F C 2.595 178.395 175.800 -0.000 0.000 1.077 225 F CA 0.816 58.881 58.000 0.108 0.000 1.348 225 F CB -0.443 38.635 39.000 0.129 0.000 1.040 225 F HN 0.205 nan 8.300 nan 0.000 0.509 226 S N -0.332 115.462 115.700 0.156 0.000 2.561 226 S HA 0.232 4.705 4.470 0.006 0.000 0.225 226 S C 1.653 176.250 174.600 -0.006 0.000 0.977 226 S CA 0.539 58.781 58.200 0.069 0.000 0.926 226 S CB 0.106 63.342 63.200 0.060 0.000 0.769 226 S HN 0.569 nan 8.310 nan 0.000 0.533 227 G N 1.423 110.173 108.800 -0.084 0.000 2.157 227 G HA2 -0.203 3.761 3.960 0.006 0.000 0.239 227 G HA3 -0.203 3.761 3.960 0.006 0.000 0.239 227 G C -0.211 174.610 174.900 -0.133 0.000 0.982 227 G CA -0.070 44.944 45.100 -0.143 0.000 0.650 227 G HN 0.536 nan 8.290 nan 0.000 0.527 228 N N 0.851 119.491 118.700 -0.099 0.000 3.083 228 N HA 0.328 5.071 4.740 0.006 0.000 0.260 228 N C 1.518 177.010 175.510 -0.030 0.000 1.163 228 N CA 0.009 53.030 53.050 -0.048 0.000 1.060 228 N CB 1.194 39.673 38.487 -0.014 0.000 1.345 228 N HN 0.409 nan 8.380 nan 0.000 0.515 229 L N 1.169 122.365 121.223 -0.044 0.000 2.012 229 L HA -0.194 4.149 4.340 0.006 0.000 0.210 229 L C 1.591 178.550 176.870 0.149 0.000 1.073 229 L CA 1.845 56.731 54.840 0.077 0.000 0.748 229 L CB 0.220 42.316 42.059 0.061 0.000 0.891 229 L HN 0.210 nan 8.230 nan 0.000 0.431 230 E N -0.078 120.160 120.200 0.063 0.000 2.150 230 E HA -0.190 4.163 4.350 0.006 0.000 0.193 230 E C 2.110 178.705 176.600 -0.008 0.000 0.985 230 E CA 1.198 57.612 56.400 0.025 0.000 0.814 230 E CB -0.042 29.668 29.700 0.015 0.000 0.752 230 E HN 0.462 nan 8.360 nan 0.000 0.466 231 K N 0.040 120.444 120.400 0.006 0.000 2.103 231 K HA -0.025 4.299 4.320 0.006 0.000 0.204 231 K C 2.336 178.935 176.600 -0.002 0.000 1.052 231 K CA 1.086 57.371 56.287 -0.003 0.000 0.945 231 K CB -0.188 32.315 32.500 0.005 0.000 0.722 231 K HN -0.011 nan 8.250 nan 0.000 0.443 232 S N 1.307 117.035 115.700 0.046 0.000 2.359 232 S HA -0.195 4.278 4.470 0.006 0.000 0.224 232 S C 2.099 176.645 174.600 -0.090 0.000 1.035 232 S CA 1.319 59.571 58.200 0.086 0.000 1.018 232 S CB -0.091 63.287 63.200 0.296 0.000 0.876 232 S HN 0.247 nan 8.310 nan 0.000 0.448 233 R N 0.574 120.889 120.500 -0.309 0.000 2.096 233 R HA -0.078 4.266 4.340 0.006 0.000 0.235 233 R C 2.307 178.410 176.300 -0.328 0.000 1.127 233 R CA 1.798 57.400 56.100 -0.829 0.000 0.968 233 R CB -0.395 29.447 30.300 -0.763 0.000 0.861 233 R HN 0.406 nan 8.270 nan 0.000 0.440 234 E N -0.497 119.603 120.200 -0.167 0.000 2.077 234 E HA -0.121 4.232 4.350 0.006 0.000 0.193 234 E C 2.028 178.587 176.600 -0.068 0.000 0.989 234 E CA 1.249 57.594 56.400 -0.092 0.000 0.800 234 E CB -0.460 29.208 29.700 -0.054 0.000 0.746 234 E HN 0.333 nan 8.360 nan 0.000 0.452 235 V N 0.576 120.461 119.914 -0.049 0.000 2.295 235 V HA -0.281 3.842 4.120 0.006 0.000 0.246 235 V C 2.397 178.480 176.094 -0.019 0.000 1.049 235 V CA 2.422 64.709 62.300 -0.022 0.000 1.024 235 V CB -0.827 30.997 31.823 0.002 0.000 0.648 235 V HN 0.548 nan 8.190 nan 0.000 0.447 236 H N 0.707 119.691 119.070 -0.143 0.000 2.319 236 H HA -0.170 4.389 4.556 0.005 0.000 0.297 236 H C 2.434 177.697 175.328 -0.110 0.000 1.097 236 H CA 2.011 57.974 56.048 -0.142 0.000 1.285 236 H CB -0.052 29.534 29.762 -0.293 0.000 1.368 236 H HN 0.145 nan 8.280 nan 0.000 0.495 237 R N 0.717 121.087 120.500 -0.216 0.000 2.075 237 R HA -0.058 4.286 4.340 0.006 0.000 0.232 237 R C 2.314 178.520 176.300 -0.157 0.000 1.126 237 R CA 1.383 57.350 56.100 -0.223 0.000 0.963 237 R CB -0.306 29.932 30.300 -0.102 0.000 0.858 237 R HN 0.472 nan 8.270 nan 0.000 0.435 238 K N 0.487 120.825 120.400 -0.103 0.000 2.211 238 K HA 0.003 4.327 4.320 0.006 0.000 0.203 238 K C 2.050 178.613 176.600 -0.062 0.000 1.050 238 K CA 0.764 57.013 56.287 -0.065 0.000 0.945 238 K CB -0.005 32.471 32.500 -0.040 0.000 0.732 238 K HN 0.120 nan 8.250 nan 0.000 0.451 239 L N 0.281 121.456 121.223 -0.079 0.000 2.418 239 L HA 0.014 4.358 4.340 0.006 0.000 0.218 239 L C 2.433 179.261 176.870 -0.071 0.000 1.125 239 L CA 0.186 54.993 54.840 -0.055 0.000 0.835 239 L CB -0.191 41.849 42.059 -0.031 0.000 0.953 239 L HN 0.147 nan 8.230 nan 0.000 0.454 240 R N 1.123 121.537 120.500 -0.143 0.000 2.096 240 R HA -0.197 4.147 4.340 0.006 0.000 0.240 240 R C -0.525 175.750 176.300 -0.041 0.000 1.139 240 R CA 1.940 57.958 56.100 -0.135 0.000 0.952 240 R CB -1.069 29.121 30.300 -0.183 0.000 0.854 240 R HN 0.215 nan 8.270 nan 0.000 0.436 241 P HA -0.157 nan 4.420 nan 0.000 0.215 241 P C 1.240 178.553 177.300 0.022 0.000 1.153 241 P CA 0.903 64.004 63.100 0.001 0.000 0.853 241 P CB -0.083 31.614 31.700 -0.004 0.000 0.788 242 L N -1.494 119.741 121.223 0.020 0.000 2.072 242 L HA -0.055 4.289 4.340 0.006 0.000 0.205 242 L C 2.326 179.242 176.870 0.077 0.000 1.079 242 L CA 1.824 56.686 54.840 0.037 0.000 0.752 242 L CB -1.189 40.887 42.059 0.029 0.000 0.906 242 L HN -0.131 nan 8.230 nan 0.000 0.436 243 M N -0.828 118.824 119.600 0.086 0.000 2.106 243 M HA -0.228 4.256 4.480 0.006 0.000 0.259 243 M C 2.090 178.538 176.300 0.247 0.000 1.068 243 M CA 1.663 57.063 55.300 0.165 0.000 1.100 243 M CB -0.390 32.267 32.600 0.096 0.000 1.351 243 M HN 0.110 nan 8.290 nan 0.000 0.404 244 K N 0.189 120.678 120.400 0.149 0.000 2.062 244 K HA 0.030 4.354 4.320 0.006 0.000 0.205 244 K C 2.085 178.789 176.600 0.173 0.000 1.051 244 K CA 1.516 57.898 56.287 0.158 0.000 0.941 244 K CB -0.761 31.788 32.500 0.081 0.000 0.719 244 K HN 0.318 nan 8.250 nan 0.000 0.440 245 A N 1.493 124.376 122.820 0.105 0.000 1.972 245 A HA -0.089 4.234 4.320 0.006 0.000 0.219 245 A C 2.140 179.738 177.584 0.022 0.000 1.169 245 A CA 1.096 53.168 52.037 0.058 0.000 0.635 245 A CB -0.627 18.391 19.000 0.030 0.000 0.810 245 A HN 0.198 nan 8.150 nan 0.000 0.446 246 L N -1.938 119.289 121.223 0.006 0.000 2.622 246 L HA 0.019 4.362 4.340 0.006 0.000 0.233 246 L C 0.592 177.080 176.870 -0.636 0.000 1.156 246 L CA 0.478 55.157 54.840 -0.267 0.000 0.866 246 L CB -0.162 41.722 42.059 -0.291 0.000 0.980 246 L HN 0.434 nan 8.230 nan 0.000 0.448 247 F N -2.580 117.385 119.950 0.024 0.000 2.791 247 F HA 0.100 4.630 4.527 0.005 0.000 0.316 247 F C 1.575 177.389 175.800 0.024 0.000 1.134 247 F CA -0.263 57.753 58.000 0.028 0.000 1.222 247 F CB 0.023 39.044 39.000 0.034 0.000 1.034 247 F HN -0.171 nan 8.300 nan 0.000 0.516 248 V N -2.744 117.236 119.914 0.110 0.000 2.759 248 V HA -0.010 4.114 4.120 0.006 0.000 0.256 248 V C 0.619 176.748 176.094 0.058 0.000 1.080 248 V CA 1.168 63.516 62.300 0.079 0.000 1.101 248 V CB -0.517 31.335 31.823 0.049 0.000 0.698 248 V HN 0.223 nan 8.190 nan 0.000 0.477 249 E N -0.161 120.060 120.200 0.035 0.000 2.359 249 E HA 0.421 4.775 4.350 0.006 0.000 0.266 249 E C -0.611 176.009 176.600 0.033 0.000 0.920 249 E CA -0.869 55.549 56.400 0.030 0.000 0.788 249 E CB 1.682 31.386 29.700 0.006 0.000 1.279 249 E HN 0.153 nan 8.360 nan 0.000 0.438 250 T N 2.026 116.606 114.554 0.044 0.000 2.905 250 T HA -0.065 4.288 4.350 0.006 0.000 0.299 250 T C 0.322 175.029 174.700 0.012 0.000 1.024 250 T CA 0.325 62.462 62.100 0.062 0.000 1.151 250 T CB -0.115 68.783 68.868 0.049 0.000 0.987 250 T HN 0.369 nan 8.240 nan 0.000 0.535 251 N N 4.476 123.187 118.700 0.019 0.000 2.492 251 N HA 0.033 4.776 4.740 0.006 0.000 0.262 251 N C -1.887 173.622 175.510 -0.002 0.000 1.202 251 N CA -1.453 51.545 53.050 -0.085 0.000 0.926 251 N CB 0.963 39.420 38.487 -0.050 0.000 1.078 251 N HN 0.301 nan 8.380 nan 0.000 0.454 252 P HA 0.193 nan 4.420 nan 0.000 0.254 252 P C 1.096 178.356 177.300 -0.066 0.000 1.620 252 P CA -0.064 62.993 63.100 -0.071 0.000 1.050 252 P CB 0.073 31.748 31.700 -0.041 0.000 1.539 253 I N 1.178 121.716 120.570 -0.053 0.000 2.127 253 I HA -0.164 4.009 4.170 0.006 0.000 0.241 253 I C -0.563 175.518 176.117 -0.060 0.000 1.075 253 I CA 1.779 63.056 61.300 -0.037 0.000 1.334 253 I CB -1.821 36.167 38.000 -0.020 0.000 1.040 253 I HN 0.075 nan 8.210 nan 0.000 0.405 254 P HA -0.136 nan 4.420 nan 0.000 0.216 254 P C 1.984 179.220 177.300 -0.107 0.000 1.153 254 P CA 1.027 64.063 63.100 -0.106 0.000 0.848 254 P CB 0.053 31.658 31.700 -0.157 0.000 0.787 255 V N 0.102 119.925 119.914 -0.150 0.000 2.407 255 V HA -0.249 3.875 4.120 0.006 0.000 0.248 255 V C 2.053 178.107 176.094 -0.066 0.000 1.055 255 V CA 1.930 64.161 62.300 -0.116 0.000 1.049 255 V CB -0.804 30.932 31.823 -0.145 0.000 0.662 255 V HN 0.058 nan 8.190 nan 0.000 0.455 256 K N -0.126 120.241 120.400 -0.055 0.000 2.057 256 K HA -0.062 4.261 4.320 0.006 0.000 0.206 256 K C 2.255 178.849 176.600 -0.010 0.000 1.050 256 K CA 1.347 57.618 56.287 -0.028 0.000 0.935 256 K CB -0.391 32.100 32.500 -0.015 0.000 0.715 256 K HN 0.556 nan 8.250 nan 0.000 0.439 257 A N 1.565 124.376 122.820 -0.016 0.000 1.933 257 A HA -0.118 4.205 4.320 0.006 0.000 0.218 257 A C 2.358 179.941 177.584 -0.001 0.000 1.175 257 A CA 1.809 53.843 52.037 -0.006 0.000 0.628 257 A CB -0.610 18.383 19.000 -0.011 0.000 0.814 257 A HN 0.331 nan 8.150 nan 0.000 0.444 258 A N -0.131 122.684 122.820 -0.008 0.000 1.877 258 A HA -0.074 4.249 4.320 0.006 0.000 0.216 258 A C 2.166 179.771 177.584 0.036 0.000 1.186 258 A CA 1.550 53.591 52.037 0.006 0.000 0.620 258 A CB -0.684 18.311 19.000 -0.008 0.000 0.822 258 A HN 0.468 nan 8.150 nan 0.000 0.443 259 L N -0.014 121.230 121.223 0.035 0.000 2.083 259 L HA -0.222 4.121 4.340 0.006 0.000 0.209 259 L C 2.624 179.562 176.870 0.113 0.000 1.083 259 L CA 1.584 56.479 54.840 0.092 0.000 0.752 259 L CB -0.599 41.477 42.059 0.030 0.000 0.899 259 L HN 0.627 nan 8.230 nan 0.000 0.433 260 N N 0.695 119.428 118.700 0.054 0.000 2.106 260 N HA -0.178 4.565 4.740 0.006 0.000 0.188 260 N C 2.046 177.565 175.510 0.014 0.000 1.029 260 N CA 1.120 54.190 53.050 0.034 0.000 0.848 260 N CB 0.027 38.526 38.487 0.021 0.000 1.007 260 N HN 0.289 nan 8.380 nan 0.000 0.423 261 L N 0.619 121.850 121.223 0.013 0.000 2.079 261 L HA -0.143 4.200 4.340 0.006 0.000 0.210 261 L C 2.439 179.301 176.870 -0.013 0.000 1.081 261 L CA 1.159 55.998 54.840 -0.000 0.000 0.752 261 L CB -0.233 41.829 42.059 0.004 0.000 0.896 261 L HN 0.267 nan 8.230 nan 0.000 0.433 262 M N -1.260 118.346 119.600 0.011 0.000 2.562 262 M HA 0.065 4.549 4.480 0.006 0.000 0.257 262 M C 1.309 177.502 176.300 -0.179 0.000 1.099 262 M CA 0.956 56.241 55.300 -0.025 0.000 1.099 262 M CB 0.162 32.830 32.600 0.113 0.000 1.427 262 M HN 0.423 nan 8.290 nan 0.000 0.489 263 G N -0.544 108.178 108.800 -0.130 0.000 2.141 263 G HA2 -0.255 3.709 3.960 0.006 0.000 0.231 263 G HA3 -0.255 3.709 3.960 0.006 0.000 0.231 263 G C 0.411 175.155 174.900 -0.259 0.000 0.984 263 G CA -0.234 44.742 45.100 -0.208 0.000 0.660 263 G HN 0.459 nan 8.290 nan 0.000 0.525 264 F N 0.428 120.318 119.950 -0.099 0.000 2.374 264 F HA 0.456 4.985 4.527 0.005 0.000 0.291 264 F C 1.682 177.443 175.800 -0.064 0.000 1.084 264 F CA 1.160 59.098 58.000 -0.104 0.000 1.413 264 F CB 0.289 39.208 39.000 -0.135 0.000 1.099 264 F HN 0.415 nan 8.300 nan 0.000 0.534 265 I N -3.768 116.885 120.570 0.138 0.000 3.191 265 I HA 0.450 4.624 4.170 0.006 0.000 0.313 265 I C -0.812 175.332 176.117 0.045 0.000 1.193 265 I CA -1.167 60.178 61.300 0.075 0.000 0.968 265 I CB 1.681 39.712 38.000 0.051 0.000 1.262 265 I HN -0.365 nan 8.210 nan 0.000 0.456 266 E N 2.219 122.444 120.200 0.041 0.000 2.373 266 E HA 0.089 4.442 4.350 0.006 0.000 0.263 266 E C -0.761 175.865 176.600 0.044 0.000 1.073 266 E CA -0.167 56.257 56.400 0.040 0.000 0.894 266 E CB 0.949 30.679 29.700 0.050 0.000 1.008 266 E HN 0.644 nan 8.360 nan 0.000 0.420 267 N N 2.307 121.030 118.700 0.038 0.000 3.124 267 N HA -0.002 4.742 4.740 0.006 0.000 0.284 267 N C -0.881 174.663 175.510 0.056 0.000 1.209 267 N CA 0.131 53.203 53.050 0.037 0.000 1.149 267 N CB 0.259 38.760 38.487 0.023 0.000 1.434 267 N HN 0.287 nan 8.380 nan 0.000 0.529 268 E N 1.729 121.985 120.200 0.094 0.000 2.248 268 E HA 0.411 4.764 4.350 0.006 0.000 0.267 268 E C -1.096 175.642 176.600 0.230 0.000 0.877 268 E CA -0.736 55.745 56.400 0.136 0.000 0.759 268 E CB 2.221 32.023 29.700 0.169 0.000 1.182 268 E HN 0.266 nan 8.360 nan 0.000 0.418 269 L N 1.308 122.634 121.223 0.172 0.000 2.303 269 L HA 0.552 4.895 4.340 0.006 0.000 0.256 269 L C -0.251 176.641 176.870 0.038 0.000 1.034 269 L CA -0.751 54.211 54.840 0.203 0.000 0.832 269 L CB 1.710 43.835 42.059 0.110 0.000 1.403 269 L HN 0.283 nan 8.230 nan 0.000 0.419 270 R N 0.551 121.038 120.500 -0.022 0.000 2.474 270 R HA 0.601 4.944 4.340 0.006 0.000 0.295 270 R C -1.023 175.235 176.300 -0.069 0.000 0.980 270 R CA -0.924 55.083 56.100 -0.156 0.000 0.934 270 R CB 1.184 31.303 30.300 -0.301 0.000 1.101 270 R HN 0.436 nan 8.270 nan 0.000 0.469 271 L N 4.279 125.456 121.223 -0.075 0.000 2.525 271 L HA 0.044 4.387 4.340 0.006 0.000 0.278 271 L C -0.950 175.891 176.870 -0.049 0.000 1.218 271 L CA -0.839 53.971 54.840 -0.050 0.000 0.878 271 L CB 0.436 42.465 42.059 -0.050 0.000 1.127 271 L HN 0.493 nan 8.230 nan 0.000 0.492 272 P HA 0.100 nan 4.420 nan 0.000 0.253 272 P C -0.048 177.241 177.300 -0.018 0.000 1.260 272 P CA 0.265 63.348 63.100 -0.029 0.000 0.800 272 P CB 0.253 31.933 31.700 -0.033 0.000 1.162 273 L N 0.853 122.070 121.223 -0.010 0.000 2.375 273 L HA 0.415 4.758 4.340 0.006 0.000 0.271 273 L C 0.667 177.540 176.870 0.004 0.000 1.107 273 L CA -0.866 53.977 54.840 0.004 0.000 0.806 273 L CB 1.466 43.538 42.059 0.022 0.000 1.146 273 L HN -0.177 nan 8.230 nan 0.000 0.447 274 V N 0.124 120.042 119.914 0.007 0.000 3.078 274 V HA 0.633 4.756 4.120 0.006 0.000 0.311 274 V C -2.702 173.399 176.094 0.012 0.000 1.138 274 V CA -2.458 59.846 62.300 0.007 0.000 1.007 274 V CB 1.643 33.466 31.823 0.001 0.000 1.045 274 V HN 0.500 nan 8.190 nan 0.000 0.432 275 P HA 0.304 nan 4.420 nan 0.000 0.268 275 P C -0.026 177.277 177.300 0.005 0.000 1.208 275 P CA 0.520 63.627 63.100 0.012 0.000 0.777 275 P CB 0.276 31.983 31.700 0.013 0.000 0.875 276 A N 2.385 125.206 122.820 0.002 0.000 2.520 276 A HA 0.300 4.624 4.320 0.006 0.000 0.235 276 A C 0.781 178.365 177.584 0.000 0.000 1.065 276 A CA 0.150 52.185 52.037 -0.002 0.000 0.764 276 A CB -0.615 18.380 19.000 -0.008 0.000 1.002 276 A HN 0.626 nan 8.150 nan 0.000 0.502 277 S N 1.540 117.241 115.700 0.001 0.000 2.584 277 S HA 0.143 4.617 4.470 0.006 0.000 0.270 277 S C 0.930 175.531 174.600 0.002 0.000 1.346 277 S CA 0.233 58.434 58.200 0.002 0.000 1.018 277 S CB 0.800 64.003 63.200 0.004 0.000 0.899 277 S HN 0.715 nan 8.310 nan 0.000 0.542 278 E N 1.405 121.606 120.200 0.002 0.000 2.118 278 E HA -0.130 4.223 4.350 0.006 0.000 0.195 278 E C 1.953 178.554 176.600 0.002 0.000 0.992 278 E CA 1.656 58.057 56.400 0.002 0.000 0.804 278 E CB -0.600 29.101 29.700 0.002 0.000 0.741 278 E HN 0.759 nan 8.360 nan 0.000 0.458 279 K N -0.200 120.202 120.400 0.004 0.000 2.032 279 K HA -0.138 4.186 4.320 0.006 0.000 0.209 279 K C 2.594 179.197 176.600 0.005 0.000 1.048 279 K CA 1.838 58.128 56.287 0.005 0.000 0.927 279 K CB -0.418 32.086 32.500 0.007 0.000 0.712 279 K HN 0.209 nan 8.250 nan 0.000 0.441 280 T N 0.977 115.534 114.554 0.004 0.000 2.746 280 T HA -0.101 4.252 4.350 0.006 0.000 0.267 280 T C 2.007 176.706 174.700 -0.002 0.000 1.039 280 T CA 1.182 63.282 62.100 0.001 0.000 1.142 280 T CB -0.158 68.708 68.868 -0.003 0.000 0.866 280 T HN -0.051 nan 8.240 nan 0.000 0.444 281 V N 1.367 121.280 119.914 -0.002 0.000 2.343 281 V HA -0.184 3.940 4.120 0.006 0.000 0.247 281 V C 2.508 178.602 176.094 -0.000 0.000 1.051 281 V CA 1.855 64.154 62.300 -0.002 0.000 1.036 281 V CB -0.564 31.258 31.823 -0.001 0.000 0.654 281 V HN 0.542 nan 8.190 nan 0.000 0.451 282 E N -0.180 120.020 120.200 0.001 0.000 2.077 282 E HA -0.265 4.088 4.350 0.006 0.000 0.193 282 E C 2.165 178.767 176.600 0.003 0.000 0.989 282 E CA 1.601 58.002 56.400 0.002 0.000 0.800 282 E CB -0.118 29.583 29.700 0.002 0.000 0.746 282 E HN 0.466 nan 8.360 nan 0.000 0.452 283 L N 0.812 122.038 121.223 0.004 0.000 2.005 283 L HA -0.150 4.193 4.340 0.006 0.000 0.207 283 L C 2.149 179.022 176.870 0.005 0.000 1.072 283 L CA 1.578 56.421 54.840 0.006 0.000 0.744 283 L CB -0.543 41.521 42.059 0.009 0.000 0.895 283 L HN 0.200 nan 8.230 nan 0.000 0.433 284 L N -0.475 120.750 121.223 0.002 0.000 2.013 284 L HA -0.259 4.084 4.340 0.006 0.000 0.212 284 L C 2.864 179.736 176.870 0.005 0.000 1.073 284 L CA 1.818 56.659 54.840 0.002 0.000 0.753 284 L CB -0.648 41.408 42.059 -0.005 0.000 0.890 284 L HN 0.341 nan 8.230 nan 0.000 0.432 285 R N 0.086 120.588 120.500 0.003 0.000 2.091 285 R HA -0.183 4.161 4.340 0.006 0.000 0.238 285 R C 2.171 178.473 176.300 0.004 0.000 1.136 285 R CA 1.780 57.882 56.100 0.003 0.000 0.959 285 R CB -0.112 30.189 30.300 0.001 0.000 0.856 285 R HN 0.414 nan 8.270 nan 0.000 0.437 286 N N -0.074 118.629 118.700 0.004 0.000 2.106 286 N HA -0.129 4.614 4.740 0.006 0.000 0.188 286 N C 1.799 177.313 175.510 0.006 0.000 1.029 286 N CA 1.287 54.340 53.050 0.005 0.000 0.848 286 N CB -0.391 38.099 38.487 0.005 0.000 1.007 286 N HN 0.039 nan 8.380 nan 0.000 0.423 287 V N 1.761 121.680 119.914 0.008 0.000 2.343 287 V HA -0.145 3.978 4.120 0.006 0.000 0.247 287 V C 2.379 178.481 176.094 0.012 0.000 1.051 287 V CA 1.095 63.401 62.300 0.010 0.000 1.036 287 V CB -0.476 31.354 31.823 0.012 0.000 0.654 287 V HN 0.222 nan 8.190 nan 0.000 0.451 288 L N -0.621 120.611 121.223 0.014 0.000 2.017 288 L HA -0.212 4.131 4.340 0.006 0.000 0.208 288 L C 2.611 179.492 176.870 0.019 0.000 1.073 288 L CA 1.762 56.614 54.840 0.021 0.000 0.745 288 L CB -0.654 41.419 42.059 0.023 0.000 0.894 288 L HN 0.270 nan 8.230 nan 0.000 0.432 289 K N -0.145 120.263 120.400 0.012 0.000 2.009 289 K HA -0.188 4.135 4.320 0.006 0.000 0.210 289 K C 2.156 178.762 176.600 0.009 0.000 1.049 289 K CA 1.946 58.238 56.287 0.009 0.000 0.929 289 K CB -0.229 32.273 32.500 0.005 0.000 0.714 289 K HN 0.156 nan 8.250 nan 0.000 0.440 290 E N 0.486 120.691 120.200 0.007 0.000 2.160 290 E HA -0.110 4.243 4.350 0.006 0.000 0.195 290 E C 1.948 178.552 176.600 0.007 0.000 0.991 290 E CA 1.317 57.720 56.400 0.006 0.000 0.810 290 E CB -0.302 29.400 29.700 0.004 0.000 0.742 290 E HN 0.350 nan 8.360 nan 0.000 0.466 291 S N -1.355 114.352 115.700 0.012 0.000 2.603 291 S HA 0.293 4.766 4.470 0.006 0.000 0.220 291 S C 1.637 176.250 174.600 0.021 0.000 0.967 291 S CA 0.472 58.681 58.200 0.015 0.000 0.920 291 S CB 0.446 63.658 63.200 0.019 0.000 0.773 291 S HN 0.663 nan 8.310 nan 0.000 0.529 292 G N 1.289 110.102 108.800 0.021 0.000 2.143 292 G HA2 -0.241 3.722 3.960 0.006 0.000 0.248 292 G HA3 -0.241 3.722 3.960 0.006 0.000 0.248 292 G C 0.487 175.410 174.900 0.038 0.000 0.991 292 G CA 0.355 45.470 45.100 0.025 0.000 0.689 292 G HN 0.522 nan 8.290 nan 0.000 0.522 293 L N -1.602 119.647 121.223 0.043 0.000 2.585 293 L HA 0.563 4.907 4.340 0.006 0.000 0.226 293 L C 0.961 177.857 176.870 0.044 0.000 1.113 293 L CA 0.152 55.030 54.840 0.064 0.000 0.876 293 L CB 0.192 42.300 42.059 0.081 0.000 1.072 293 L HN 0.303 nan 8.230 nan 0.000 0.468 294 L N 0.000 121.237 121.223 0.024 0.000 2.949 294 L HA 0.000 4.343 4.340 0.006 0.000 0.249 294 L CA 0.000 54.844 54.840 0.007 0.000 0.813 294 L CB 0.000 42.063 42.059 0.007 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502