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 1rxu_1_O DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.597 174.600 -0.005 0.000 1.055 4 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 4 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 5 D N 1.085 121.487 120.400 0.004 0.000 2.346 5 D HA 0.194 4.834 4.640 -0.000 0.000 0.206 5 D C 0.784 177.102 176.300 0.030 0.000 1.001 5 D CA 1.361 55.370 54.000 0.016 0.000 0.871 5 D CB 0.745 41.555 40.800 0.016 0.000 0.943 5 D HN 0.618 nan 8.370 nan 0.000 0.518 6 V N -2.337 117.592 119.914 0.027 0.000 2.914 6 V HA 0.391 4.511 4.120 -0.000 0.000 0.314 6 V C 0.794 176.921 176.094 0.055 0.000 1.084 6 V CA -1.047 61.286 62.300 0.056 0.000 0.963 6 V CB 1.733 33.582 31.823 0.043 0.000 1.025 6 V HN -0.079 nan 8.190 nan 0.000 0.432 7 F N 0.925 120.836 119.950 -0.064 0.000 2.186 7 F HA -0.014 4.513 4.527 -0.000 0.000 0.299 7 F C 1.919 177.527 175.800 -0.319 0.000 1.090 7 F CA 2.326 60.210 58.000 -0.192 0.000 1.307 7 F CB 0.231 39.092 39.000 -0.232 0.000 1.019 7 F HN 0.840 nan 8.300 nan 0.000 0.489 8 H N -1.218 117.742 119.070 -0.184 0.000 2.481 8 H HA 0.204 4.760 4.556 -0.000 0.000 0.291 8 H C 1.980 177.179 175.328 -0.214 0.000 1.009 8 H CA 0.866 56.754 56.048 -0.266 0.000 1.282 8 H CB -0.145 29.472 29.762 -0.243 0.000 1.457 8 H HN 0.099 nan 8.280 nan 0.000 0.525 9 L N -0.016 121.161 121.223 -0.077 0.000 2.395 9 L HA 0.117 4.457 4.340 -0.000 0.000 0.218 9 L C 0.910 177.841 176.870 0.102 0.000 1.130 9 L CA 0.670 55.509 54.840 -0.003 0.000 0.826 9 L CB -0.438 41.595 42.059 -0.043 0.000 0.941 9 L HN 0.537 nan 8.230 nan 0.000 0.451 10 G N 1.571 110.340 108.800 -0.051 0.000 2.338 10 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.296 10 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.296 10 G C -0.223 174.711 174.900 0.057 0.000 1.040 10 G CA 0.188 45.252 45.100 -0.060 0.000 1.004 10 G HN 0.273 nan 8.290 nan 0.000 0.509 11 L N -0.478 120.761 121.223 0.026 0.000 2.333 11 L HA 0.893 5.233 4.340 -0.000 0.000 0.263 11 L C 0.636 177.514 176.870 0.014 0.000 1.014 11 L CA -0.640 54.217 54.840 0.028 0.000 0.820 11 L CB 2.484 44.564 42.059 0.035 0.000 1.352 11 L HN 0.375 nan 8.230 nan 0.000 0.421 12 T N -3.501 111.060 114.554 0.011 0.000 2.908 12 T HA 0.305 4.654 4.350 -0.000 0.000 0.290 12 T C 0.529 175.234 174.700 0.009 0.000 1.034 12 T CA -0.843 61.262 62.100 0.008 0.000 1.010 12 T CB 2.095 70.965 68.868 0.004 0.000 1.068 12 T HN 0.636 nan 8.240 nan 0.000 0.481 13 K N 0.910 121.316 120.400 0.009 0.000 2.160 13 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 13 K C 2.027 178.630 176.600 0.003 0.000 1.047 13 K CA 1.544 57.836 56.287 0.008 0.000 0.930 13 K CB -0.190 32.315 32.500 0.009 0.000 0.720 13 K HN 0.702 nan 8.250 nan 0.000 0.450 14 N N 0.365 119.066 118.700 0.001 0.000 2.244 14 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 14 N C 0.824 176.331 175.510 -0.005 0.000 1.016 14 N CA 0.991 54.040 53.050 -0.002 0.000 0.866 14 N CB 0.080 38.565 38.487 -0.003 0.000 0.980 14 N HN 0.230 nan 8.380 nan 0.000 0.430 15 D N 0.759 121.156 120.400 -0.004 0.000 2.178 15 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 15 D C 1.816 178.112 176.300 -0.006 0.000 0.980 15 D CA 0.604 54.599 54.000 -0.009 0.000 0.842 15 D CB 0.019 40.815 40.800 -0.006 0.000 0.948 15 D HN 0.260 nan 8.370 nan 0.000 0.472 16 L N 0.076 121.299 121.223 -0.001 0.000 2.240 16 L HA -0.005 4.335 4.340 -0.000 0.000 0.211 16 L C 0.796 177.663 176.870 -0.004 0.000 1.106 16 L CA 0.694 55.533 54.840 -0.001 0.000 0.793 16 L CB -0.391 41.667 42.059 -0.002 0.000 0.927 16 L HN -0.009 nan 8.230 nan 0.000 0.446 17 Q N -0.472 119.325 119.800 -0.005 0.000 2.468 17 Q HA -0.252 4.088 4.340 -0.000 0.000 0.289 17 Q C 1.026 177.022 176.000 -0.006 0.000 1.299 17 Q CA 0.368 56.168 55.803 -0.005 0.000 0.838 17 Q CB -1.649 27.086 28.738 -0.005 0.000 1.195 17 Q HN 0.621 nan 8.270 nan 0.000 0.456 18 G N -2.272 106.524 108.800 -0.008 0.000 2.159 18 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.256 18 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.256 18 G C 0.277 175.167 174.900 -0.017 0.000 0.977 18 G CA 0.173 45.267 45.100 -0.010 0.000 0.652 18 G HN 1.199 nan 8.290 nan 0.000 0.531 19 A N 0.026 122.834 122.820 -0.019 0.000 2.531 19 A HA 0.588 4.907 4.320 -0.000 0.000 0.236 19 A C 1.485 179.038 177.584 -0.051 0.000 1.062 19 A CA 1.806 53.825 52.037 -0.031 0.000 0.760 19 A CB 0.234 19.218 19.000 -0.027 0.000 0.995 19 A HN 1.587 nan 8.150 nan 0.000 0.501 20 T N 0.004 114.516 114.554 -0.071 0.000 3.016 20 T HA 0.367 4.717 4.350 -0.000 0.000 0.271 20 T C 0.130 174.727 174.700 -0.171 0.000 0.968 20 T CA 0.052 62.090 62.100 -0.102 0.000 0.891 20 T CB -0.386 68.441 68.868 -0.068 0.000 1.149 20 T HN 0.509 nan 8.240 nan 0.000 0.524 21 L N 1.793 122.923 121.223 -0.154 0.000 2.346 21 L HA 0.867 5.207 4.340 -0.000 0.000 0.276 21 L C -1.322 175.436 176.870 -0.187 0.000 1.006 21 L CA -0.951 53.775 54.840 -0.190 0.000 0.817 21 L CB 1.761 43.754 42.059 -0.109 0.000 1.272 21 L HN 0.225 nan 8.230 nan 0.000 0.421 22 A N 5.847 128.515 122.820 -0.253 0.000 2.359 22 A HA 0.649 4.969 4.320 -0.000 0.000 0.303 22 A C -0.898 176.665 177.584 -0.035 0.000 1.066 22 A CA -0.538 51.420 52.037 -0.132 0.000 0.730 22 A CB 0.937 19.848 19.000 -0.148 0.000 1.211 22 A HN 0.671 nan 8.150 nan 0.000 0.439 23 I N 2.782 123.359 120.570 0.011 0.000 2.371 23 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 23 I C -0.058 176.103 176.117 0.073 0.000 1.028 23 I CA -0.455 60.868 61.300 0.038 0.000 1.345 23 I CB 1.568 39.580 38.000 0.020 0.000 1.407 23 I HN 0.468 nan 8.210 nan 0.000 0.501 24 V N 5.836 125.808 119.914 0.096 0.000 2.276 24 V HA 0.470 4.590 4.120 -0.000 0.000 0.268 24 V C -2.453 173.686 176.094 0.075 0.000 1.032 24 V CA -1.921 60.447 62.300 0.114 0.000 0.810 24 V CB 0.295 32.222 31.823 0.173 0.000 1.060 24 V HN 0.467 nan 8.190 nan 0.000 0.446 25 P HA 0.306 nan 4.420 nan 0.000 0.274 25 P C 0.892 178.213 177.300 0.034 0.000 1.256 25 P CA 0.374 63.493 63.100 0.031 0.000 0.795 25 P CB 1.689 33.395 31.700 0.010 0.000 1.038 26 G N -0.548 108.261 108.800 0.015 0.000 2.486 26 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.210 26 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.210 26 G C 0.216 175.107 174.900 -0.014 0.000 1.168 26 G CA 0.375 45.478 45.100 0.005 0.000 0.820 26 G HN 0.521 nan 8.290 nan 0.000 0.544 27 D N 0.638 121.026 120.400 -0.020 0.000 2.312 27 D HA 0.283 4.923 4.640 -0.000 0.000 0.252 27 D C -1.484 174.800 176.300 -0.027 0.000 1.150 27 D CA -2.359 51.621 54.000 -0.033 0.000 0.870 27 D CB 1.969 42.748 40.800 -0.035 0.000 1.153 27 D HN -0.041 nan 8.370 nan 0.000 0.457 28 P HA -0.054 nan 4.420 nan 0.000 0.222 28 P C 0.443 177.733 177.300 -0.018 0.000 1.147 28 P CA 0.719 63.814 63.100 -0.008 0.000 0.790 28 P CB 0.353 32.044 31.700 -0.014 0.000 0.780 29 D N -1.089 119.291 120.400 -0.034 0.000 2.277 29 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 29 D C 1.847 178.099 176.300 -0.081 0.000 0.962 29 D CA 0.578 54.549 54.000 -0.048 0.000 0.865 29 D CB -0.172 40.603 40.800 -0.041 0.000 0.939 29 D HN 0.191 nan 8.370 nan 0.000 0.510 30 R N 0.731 121.187 120.500 -0.073 0.000 2.307 30 R HA -0.006 4.334 4.340 -0.000 0.000 0.199 30 R C 1.908 178.128 176.300 -0.134 0.000 1.000 30 R CA 0.082 56.130 56.100 -0.088 0.000 1.023 30 R CB 0.204 30.471 30.300 -0.054 0.000 0.908 30 R HN -0.036 nan 8.270 nan 0.000 0.473 31 V N 0.767 120.592 119.914 -0.149 0.000 2.237 31 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 31 V C 2.319 178.120 176.094 -0.489 0.000 1.046 31 V CA 2.135 64.312 62.300 -0.205 0.000 1.007 31 V CB -0.520 31.256 31.823 -0.079 0.000 0.638 31 V HN 0.440 nan 8.190 nan 0.000 0.445 32 E N 0.373 120.119 120.200 -0.757 0.000 2.051 32 E HA -0.320 4.030 4.350 -0.000 0.000 0.192 32 E C 2.250 178.478 176.600 -0.620 0.000 0.991 32 E CA 1.689 57.374 56.400 -1.191 0.000 0.799 32 E CB -0.074 29.022 29.700 -1.006 0.000 0.748 32 E HN 0.412 nan 8.360 nan 0.000 0.449 33 K N 0.498 120.679 120.400 -0.365 0.000 2.107 33 K HA -0.179 4.141 4.320 -0.000 0.000 0.211 33 K C 2.021 178.512 176.600 -0.181 0.000 1.049 33 K CA 1.790 57.947 56.287 -0.216 0.000 0.927 33 K CB -0.289 32.123 32.500 -0.145 0.000 0.714 33 K HN 0.249 nan 8.250 nan 0.000 0.452 34 I N -0.611 119.848 120.570 -0.184 0.000 2.277 34 I HA -0.195 3.975 4.170 -0.000 0.000 0.243 34 I C 2.163 178.208 176.117 -0.121 0.000 1.094 34 I CA 1.022 62.249 61.300 -0.120 0.000 1.393 34 I CB -0.300 37.649 38.000 -0.085 0.000 1.078 34 I HN 0.146 nan 8.210 nan 0.000 0.417 35 A N 0.838 123.547 122.820 -0.185 0.000 1.986 35 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 35 A C 2.496 180.035 177.584 -0.075 0.000 1.171 35 A CA 1.985 53.959 52.037 -0.104 0.000 0.640 35 A CB -0.917 18.011 19.000 -0.122 0.000 0.811 35 A HN 0.449 nan 8.150 nan 0.000 0.451 36 A N -0.546 122.184 122.820 -0.151 0.000 1.978 36 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 36 A C 1.910 179.469 177.584 -0.042 0.000 1.170 36 A CA 1.342 53.326 52.037 -0.087 0.000 0.636 36 A CB -0.439 18.489 19.000 -0.120 0.000 0.810 36 A HN 0.439 nan 8.150 nan 0.000 0.448 37 L N -1.145 120.051 121.223 -0.046 0.000 2.549 37 L HA 0.020 4.360 4.340 -0.000 0.000 0.229 37 L C 0.892 177.756 176.870 -0.010 0.000 1.158 37 L CA 0.804 55.628 54.840 -0.026 0.000 0.842 37 L CB -0.799 41.243 42.059 -0.028 0.000 0.952 37 L HN 0.516 nan 8.230 nan 0.000 0.452 38 M N -1.654 117.945 119.600 -0.001 0.000 2.861 38 M HA 0.333 4.813 4.480 -0.000 0.000 0.294 38 M C -0.644 175.672 176.300 0.026 0.000 1.185 38 M CA -0.896 54.412 55.300 0.013 0.000 0.809 38 M CB 1.318 33.929 32.600 0.020 0.000 1.722 38 M HN -0.194 nan 8.290 nan 0.000 0.496 39 D N 1.224 121.642 120.400 0.029 0.000 2.253 39 D HA 0.207 4.847 4.640 -0.000 0.000 0.249 39 D C -0.400 175.930 176.300 0.050 0.000 1.049 39 D CA -0.139 53.882 54.000 0.033 0.000 0.929 39 D CB 0.788 41.602 40.800 0.023 0.000 1.176 39 D HN 0.406 nan 8.370 nan 0.000 0.437 40 K N -0.673 119.758 120.400 0.052 0.000 3.490 40 K HA -0.152 4.168 4.320 -0.000 0.000 0.273 40 K C -2.451 174.207 176.600 0.096 0.000 0.916 40 K CA 0.176 56.498 56.287 0.059 0.000 0.718 40 K CB -1.770 30.753 32.500 0.037 0.000 1.477 40 K HN 0.316 nan 8.250 nan 0.000 0.452 41 P HA 0.225 nan 4.420 nan 0.000 0.276 41 P C -0.369 177.103 177.300 0.286 0.000 1.243 41 P CA -0.354 62.929 63.100 0.305 0.000 0.768 41 P CB 1.123 33.033 31.700 0.350 0.000 0.856 42 V N 4.140 124.142 119.914 0.148 0.000 2.686 42 V HA 0.278 4.398 4.120 -0.000 0.000 0.306 42 V C 0.118 175.728 176.094 -0.807 0.000 1.065 42 V CA -0.898 61.245 62.300 -0.262 0.000 0.894 42 V CB 2.215 33.953 31.823 -0.142 0.000 1.004 42 V HN 0.417 nan 8.190 nan 0.000 0.424 43 K N 3.981 123.491 120.400 -1.483 0.000 2.368 43 K HA 0.396 4.716 4.320 -0.000 0.000 0.282 43 K C 0.261 176.447 176.600 -0.689 0.000 1.035 43 K CA -0.172 55.111 56.287 -1.673 0.000 0.973 43 K CB 0.780 32.474 32.500 -1.344 0.000 0.957 43 K HN 0.651 nan 8.250 nan 0.000 0.474 44 L N 2.520 123.464 121.223 -0.464 0.000 2.347 44 L HA 0.332 4.672 4.340 -0.000 0.000 0.196 44 L C 0.454 177.245 176.870 -0.132 0.000 1.072 44 L CA 0.193 54.909 54.840 -0.207 0.000 0.817 44 L CB 0.343 42.345 42.059 -0.095 0.000 1.029 44 L HN 0.779 nan 8.230 nan 0.000 0.478 45 A N -1.122 121.640 122.820 -0.097 0.000 2.608 45 A HA 0.603 4.923 4.320 -0.000 0.000 0.292 45 A C -1.178 176.362 177.584 -0.074 0.000 1.066 45 A CA -0.269 51.728 52.037 -0.067 0.000 0.676 45 A CB 1.781 20.825 19.000 0.074 0.000 1.277 45 A HN -0.114 nan 8.150 nan 0.000 0.413 46 S N 0.820 116.364 115.700 -0.259 0.000 2.737 46 S HA 0.636 5.106 4.470 -0.000 0.000 0.269 46 S C -1.648 172.683 174.600 -0.449 0.000 1.150 46 S CA -0.484 57.600 58.200 -0.193 0.000 1.077 46 S CB 0.241 63.383 63.200 -0.097 0.000 1.075 46 S HN 0.714 nan 8.310 nan 0.000 0.476 47 H N 3.271 122.412 119.070 0.118 0.000 2.759 47 H HA 0.528 5.084 4.556 -0.000 0.000 0.354 47 H C 0.583 176.002 175.328 0.152 0.000 1.074 47 H CA -0.482 55.635 56.048 0.114 0.000 1.226 47 H CB 1.612 31.438 29.762 0.106 0.000 1.648 47 H HN 0.750 nan 8.280 nan 0.000 0.529 48 R N 0.445 121.049 120.500 0.174 0.000 3.750 48 R HA -0.245 4.095 4.340 -0.000 0.000 0.495 48 R C 1.287 177.517 176.300 -0.117 0.000 0.241 48 R CA 1.997 58.117 56.100 0.034 0.000 1.551 48 R CB -0.674 29.673 30.300 0.077 0.000 0.956 48 R HN 0.800 nan 8.270 nan 0.000 0.584 49 E N 1.587 121.540 120.200 -0.412 0.000 2.502 49 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 49 E C -0.257 176.072 176.600 -0.451 0.000 1.062 49 E CA 0.752 56.868 56.400 -0.472 0.000 0.867 49 E CB 0.064 29.429 29.700 -0.559 0.000 0.888 49 E HN 0.299 nan 8.360 nan 0.000 0.510 50 F N 1.809 121.801 119.950 0.069 0.000 2.313 50 F HA 0.315 4.842 4.527 -0.000 0.000 0.369 50 F C 0.188 176.040 175.800 0.087 0.000 1.109 50 F CA -0.586 57.464 58.000 0.084 0.000 1.132 50 F CB 1.480 40.544 39.000 0.107 0.000 1.291 50 F HN -0.330 nan 8.300 nan 0.000 0.496 51 T N 2.013 116.704 114.554 0.229 0.000 2.771 51 T HA 0.525 4.875 4.350 -0.000 0.000 0.281 51 T C -0.091 174.766 174.700 0.261 0.000 0.982 51 T CA -0.565 61.661 62.100 0.210 0.000 0.978 51 T CB 1.230 70.208 68.868 0.184 0.000 0.930 51 T HN 0.407 nan 8.240 nan 0.000 0.447 52 T N 3.253 117.958 114.554 0.251 0.000 2.812 52 T HA 0.507 4.857 4.350 -0.000 0.000 0.282 52 T C -1.168 173.687 174.700 0.257 0.000 0.990 52 T CA -0.626 61.618 62.100 0.241 0.000 0.960 52 T CB 0.775 69.732 68.868 0.149 0.000 0.948 52 T HN 0.464 nan 8.240 nan 0.000 0.438 53 W N 1.696 123.013 121.300 0.028 0.000 2.781 53 W HA 0.660 5.320 4.660 -0.000 0.000 0.345 53 W C 0.183 176.709 176.519 0.011 0.000 1.085 53 W CA -1.072 56.282 57.345 0.015 0.000 1.198 53 W CB 1.376 30.843 29.460 0.011 0.000 1.423 53 W HN 0.381 nan 8.180 nan 0.000 0.532 54 R N 1.552 122.160 120.500 0.180 0.000 2.664 54 R HA 0.885 5.225 4.340 -0.000 0.000 0.286 54 R C -0.591 175.803 176.300 0.156 0.000 0.967 54 R CA -0.357 55.815 56.100 0.120 0.000 0.933 54 R CB 1.504 31.828 30.300 0.039 0.000 1.146 54 R HN 0.647 nan 8.270 nan 0.000 0.468 55 A N 2.292 125.179 122.820 0.112 0.000 2.533 55 A HA 0.499 4.819 4.320 -0.000 0.000 0.293 55 A C -1.554 176.062 177.584 0.054 0.000 1.228 55 A CA -0.673 51.423 52.037 0.098 0.000 0.689 55 A CB 1.743 20.807 19.000 0.106 0.000 1.303 55 A HN 0.687 nan 8.150 nan 0.000 0.444 56 E N -0.543 119.682 120.200 0.042 0.000 2.248 56 E HA 0.572 4.922 4.350 -0.000 0.000 0.267 56 E C -2.161 174.449 176.600 0.018 0.000 0.877 56 E CA -0.620 55.795 56.400 0.025 0.000 0.759 56 E CB 2.123 31.836 29.700 0.022 0.000 1.182 56 E HN 0.390 nan 8.360 nan 0.000 0.418 57 L N 3.946 125.175 121.223 0.009 0.000 2.404 57 L HA 0.278 4.618 4.340 -0.000 0.000 0.272 57 L C -1.050 175.821 176.870 0.001 0.000 0.980 57 L CA -0.092 54.750 54.840 0.004 0.000 0.836 57 L CB 1.371 43.430 42.059 0.000 0.000 1.238 57 L HN 0.551 nan 8.230 nan 0.000 0.408 58 D N 4.332 124.733 120.400 0.001 0.000 2.701 58 D HA -0.209 4.431 4.640 -0.000 0.000 0.235 58 D C 1.147 177.448 176.300 0.001 0.000 1.155 58 D CA 1.531 55.531 54.000 0.000 0.000 0.649 58 D CB -0.908 39.891 40.800 -0.002 0.000 1.050 58 D HN 1.148 nan 8.370 nan 0.000 0.425 59 G N -0.824 107.978 108.800 0.003 0.000 2.148 59 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.254 59 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.254 59 G C 0.193 175.094 174.900 0.001 0.000 0.981 59 G CA 0.694 45.796 45.100 0.003 0.000 0.670 59 G HN 0.442 nan 8.290 nan 0.000 0.528 60 K N 0.366 120.767 120.400 0.000 0.000 2.259 60 K HA 0.476 4.796 4.320 -0.000 0.000 0.252 60 K C -2.908 173.692 176.600 -0.001 0.000 0.936 60 K CA -2.040 54.246 56.287 -0.003 0.000 0.810 60 K CB 2.685 35.181 32.500 -0.007 0.000 1.143 60 K HN -0.057 nan 8.250 nan 0.000 0.427 61 P HA 0.145 nan 4.420 nan 0.000 0.271 61 P C -0.805 176.492 177.300 -0.005 0.000 1.216 61 P CA -0.334 62.767 63.100 0.001 0.000 0.771 61 P CB 0.693 32.392 31.700 -0.003 0.000 0.864 62 V N 4.954 124.871 119.914 0.006 0.000 2.789 62 V HA 0.376 4.495 4.120 -0.000 0.000 0.311 62 V C -0.143 175.964 176.094 0.021 0.000 1.073 62 V CA -0.701 61.599 62.300 0.001 0.000 0.921 62 V CB 2.304 34.129 31.823 0.004 0.000 1.009 62 V HN 0.387 nan 8.190 nan 0.000 0.426 63 I N 4.294 124.870 120.570 0.009 0.000 2.392 63 I HA 0.474 4.644 4.170 -0.000 0.000 0.295 63 I C -0.249 175.904 176.117 0.060 0.000 0.985 63 I CA -0.474 60.852 61.300 0.043 0.000 1.221 63 I CB 1.894 39.908 38.000 0.023 0.000 1.366 63 I HN 0.250 nan 8.210 nan 0.000 0.467 64 V N 5.540 125.522 119.914 0.112 0.000 2.417 64 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 64 V C -0.278 175.905 176.094 0.148 0.000 1.024 64 V CA -0.481 61.883 62.300 0.106 0.000 0.861 64 V CB 1.969 33.837 31.823 0.075 0.000 0.985 64 V HN 0.903 nan 8.190 nan 0.000 0.436 65 C N 5.024 124.405 119.300 0.136 0.000 2.642 65 C HA 0.681 5.141 4.460 -0.000 0.000 0.344 65 C C 0.432 175.525 174.990 0.171 0.000 1.110 65 C CA -0.405 58.716 59.018 0.172 0.000 1.298 65 C CB 1.010 28.856 27.740 0.176 0.000 1.827 65 C HN 1.052 nan 8.230 nan 0.000 0.467 66 S N 3.379 119.186 115.700 0.179 0.000 2.580 66 S HA 0.421 4.891 4.470 -0.000 0.000 0.274 66 S C 0.904 175.632 174.600 0.214 0.000 1.329 66 S CA 0.387 58.671 58.200 0.140 0.000 1.036 66 S CB 1.367 64.614 63.200 0.077 0.000 0.919 66 S HN 1.052 nan 8.310 nan 0.000 0.515 67 T N -1.330 113.306 114.554 0.136 0.000 2.990 67 T HA 0.529 4.879 4.350 -0.000 0.000 0.249 67 T C 1.192 175.902 174.700 0.017 0.000 1.039 67 T CA 0.289 62.491 62.100 0.170 0.000 1.036 67 T CB -0.871 68.065 68.868 0.114 0.000 0.994 67 T HN 1.915 nan 8.240 nan 0.000 0.489 68 G N 1.513 110.271 108.800 -0.070 0.000 2.782 68 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.228 68 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.228 68 G C -0.610 174.254 174.900 -0.060 0.000 1.372 68 G CA -0.516 44.508 45.100 -0.127 0.000 0.862 68 G HN 0.634 nan 8.290 nan 0.000 0.547 69 I N 2.242 122.774 120.570 -0.063 0.000 2.416 69 I HA 0.524 4.694 4.170 -0.000 0.000 0.288 69 I C 1.108 177.214 176.117 -0.019 0.000 1.051 69 I CA 1.255 62.535 61.300 -0.034 0.000 1.375 69 I CB 0.623 38.597 38.000 -0.043 0.000 1.407 69 I HN 1.976 nan 8.210 nan 0.000 0.516 70 G N 3.924 112.723 108.800 -0.002 0.000 2.619 70 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.686 70 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.686 70 G C 0.493 175.397 174.900 0.006 0.000 1.256 70 G CA -0.500 44.602 45.100 0.003 0.000 0.826 70 G HN 0.903 nan 8.290 nan 0.000 0.619 71 G N 0.648 109.450 108.800 0.003 0.000 2.545 71 G HA2 0.004 3.964 3.960 -0.000 0.000 0.217 71 G HA3 0.004 3.964 3.960 -0.000 0.000 0.217 71 G C 0.197 175.102 174.900 0.009 0.000 1.218 71 G CA 2.335 47.436 45.100 0.002 0.000 0.787 71 G HN 0.732 nan 8.290 nan 0.000 0.571 72 P HA -0.192 nan 4.420 nan 0.000 0.214 72 P C 2.515 179.842 177.300 0.045 0.000 1.172 72 P CA 2.843 65.946 63.100 0.004 0.000 0.925 72 P CB -0.398 31.299 31.700 -0.004 0.000 0.793 73 S N -2.249 113.493 115.700 0.070 0.000 2.423 73 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 73 S C 1.916 176.653 174.600 0.229 0.000 1.014 73 S CA 1.829 60.139 58.200 0.184 0.000 0.965 73 S CB -1.932 61.332 63.200 0.106 0.000 0.785 73 S HN 0.120 nan 8.310 nan 0.000 0.495 74 T N 3.032 117.652 114.554 0.110 0.000 2.708 74 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 74 T C 2.321 177.020 174.700 -0.001 0.000 1.037 74 T CA 1.883 64.020 62.100 0.062 0.000 1.146 74 T CB -0.758 68.112 68.868 0.004 0.000 0.865 74 T HN 0.803 nan 8.240 nan 0.000 0.435 75 S N 1.216 116.919 115.700 0.005 0.000 2.419 75 S HA -0.034 4.436 4.470 -0.000 0.000 0.233 75 S C 2.059 176.662 174.600 0.004 0.000 1.016 75 S CA 0.711 58.918 58.200 0.012 0.000 0.974 75 S CB -0.741 62.559 63.200 0.165 0.000 0.786 75 S HN 0.514 nan 8.310 nan 0.000 0.492 76 I N 2.120 122.676 120.570 -0.024 0.000 2.162 76 I HA -0.084 4.086 4.170 -0.000 0.000 0.238 76 I C 3.191 179.183 176.117 -0.208 0.000 1.076 76 I CA 1.092 62.303 61.300 -0.149 0.000 1.353 76 I CB -1.023 36.795 38.000 -0.303 0.000 1.063 76 I HN 0.431 nan 8.210 nan 0.000 0.408 77 A N 0.837 123.534 122.820 -0.205 0.000 1.892 77 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 77 A C 2.435 179.989 177.584 -0.049 0.000 1.188 77 A CA 2.210 54.148 52.037 -0.165 0.000 0.631 77 A CB -1.117 17.929 19.000 0.077 0.000 0.822 77 A HN 0.269 nan 8.150 nan 0.000 0.447 78 V N 0.076 119.926 119.914 -0.108 0.000 2.261 78 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 78 V C 2.622 178.631 176.094 -0.143 0.000 1.047 78 V CA 2.472 64.601 62.300 -0.284 0.000 1.015 78 V CB -0.852 30.609 31.823 -0.603 0.000 0.642 78 V HN 0.766 nan 8.190 nan 0.000 0.446 79 E N 1.001 121.144 120.200 -0.094 0.000 2.070 79 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 79 E C 2.075 178.699 176.600 0.040 0.000 1.004 79 E CA 2.187 58.584 56.400 -0.004 0.000 0.805 79 E CB -0.338 29.389 29.700 0.045 0.000 0.744 79 E HN 0.696 nan 8.360 nan 0.000 0.451 80 E N -0.207 120.005 120.200 0.020 0.000 2.107 80 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 80 E C 2.329 178.969 176.600 0.067 0.000 0.982 80 E CA 0.876 57.297 56.400 0.034 0.000 0.809 80 E CB -0.130 29.566 29.700 -0.007 0.000 0.756 80 E HN 0.311 nan 8.360 nan 0.000 0.459 81 L N 0.736 122.027 121.223 0.114 0.000 2.083 81 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 81 L C 2.576 179.562 176.870 0.194 0.000 1.083 81 L CA 0.905 55.849 54.840 0.173 0.000 0.752 81 L CB -0.403 41.839 42.059 0.305 0.000 0.899 81 L HN 0.134 nan 8.230 nan 0.000 0.433 82 A N -0.540 122.442 122.820 0.271 0.000 1.902 82 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 82 A C 2.215 179.867 177.584 0.113 0.000 1.181 82 A CA 1.419 53.591 52.037 0.225 0.000 0.623 82 A CB -0.451 18.673 19.000 0.207 0.000 0.818 82 A HN 0.457 nan 8.150 nan 0.000 0.443 83 Q N -1.120 118.734 119.800 0.090 0.000 2.135 83 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 83 Q C 1.408 177.438 176.000 0.049 0.000 0.981 83 Q CA 1.128 56.968 55.803 0.062 0.000 0.856 83 Q CB -0.247 28.525 28.738 0.056 0.000 0.902 83 Q HN 0.471 nan 8.270 nan 0.000 0.425 84 L N -1.247 120.007 121.223 0.051 0.000 2.599 84 L HA 0.097 4.437 4.340 -0.000 0.000 0.230 84 L C 1.317 178.200 176.870 0.022 0.000 1.141 84 L CA 1.521 56.381 54.840 0.033 0.000 0.877 84 L CB -0.041 42.037 42.059 0.032 0.000 1.009 84 L HN 0.406 nan 8.230 nan 0.000 0.447 85 G N -1.417 107.400 108.800 0.028 0.000 2.192 85 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.193 85 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.193 85 G C 0.373 175.259 174.900 -0.022 0.000 0.999 85 G CA -0.442 44.664 45.100 0.010 0.000 0.659 85 G HN 0.081 nan 8.290 nan 0.000 0.503 86 I N 0.871 121.415 120.570 -0.044 0.000 2.588 86 I HA 0.322 4.492 4.170 -0.000 0.000 0.283 86 I C 1.297 177.305 176.117 -0.182 0.000 1.119 86 I CA 0.201 61.381 61.300 -0.201 0.000 1.419 86 I CB 1.109 38.881 38.000 -0.379 0.000 1.394 86 I HN 0.051 nan 8.210 nan 0.000 0.562 87 R N 2.829 123.190 120.500 -0.232 0.000 2.453 87 R HA 0.189 4.528 4.340 -0.000 0.000 0.233 87 R C -0.139 176.104 176.300 -0.096 0.000 0.895 87 R CA 0.298 56.354 56.100 -0.074 0.000 1.028 87 R CB 0.444 30.728 30.300 -0.027 0.000 1.255 87 R HN 0.531 nan 8.270 nan 0.000 0.571 88 T N 1.213 115.586 114.554 -0.302 0.000 2.812 88 T HA 0.588 4.938 4.350 -0.000 0.000 0.282 88 T C -0.887 173.572 174.700 -0.400 0.000 0.990 88 T CA -0.283 61.707 62.100 -0.184 0.000 0.960 88 T CB 1.266 70.072 68.868 -0.103 0.000 0.948 88 T HN -0.163 nan 8.240 nan 0.000 0.438 89 F N 2.641 122.589 119.950 -0.005 0.000 2.477 89 F HA 0.537 5.064 4.527 0.000 0.000 0.335 89 F C -0.176 175.620 175.800 -0.007 0.000 1.130 89 F CA -1.058 56.939 58.000 -0.005 0.000 0.948 89 F CB 1.308 40.300 39.000 -0.013 0.000 1.154 89 F HN 0.192 nan 8.300 nan 0.000 0.439 90 L N 4.421 125.720 121.223 0.126 0.000 2.298 90 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 90 L C -0.008 176.911 176.870 0.081 0.000 1.013 90 L CA -0.659 54.228 54.840 0.077 0.000 0.824 90 L CB 1.695 43.771 42.059 0.029 0.000 1.221 90 L HN 0.604 nan 8.230 nan 0.000 0.418 91 R N 3.964 124.505 120.500 0.068 0.000 2.297 91 R HA 0.470 4.809 4.340 -0.000 0.000 0.308 91 R C -0.937 175.381 176.300 0.029 0.000 1.029 91 R CA -0.468 55.663 56.100 0.051 0.000 0.929 91 R CB 1.288 31.611 30.300 0.038 0.000 1.046 91 R HN 0.468 nan 8.270 nan 0.000 0.461 92 I N 4.038 124.623 120.570 0.025 0.000 2.436 92 I HA 0.525 4.695 4.170 -0.000 0.000 0.289 92 I C -0.601 175.523 176.117 0.012 0.000 1.010 92 I CA -0.026 61.282 61.300 0.013 0.000 1.098 92 I CB 1.370 39.374 38.000 0.008 0.000 1.266 92 I HN 0.846 nan 8.210 nan 0.000 0.434 93 G N 4.646 113.452 108.800 0.010 0.000 2.949 93 G HA2 0.708 4.668 3.960 -0.000 0.000 0.285 93 G HA3 0.708 4.668 3.960 -0.000 0.000 0.285 93 G C -1.059 173.849 174.900 0.013 0.000 1.395 93 G CA -0.399 44.708 45.100 0.012 0.000 0.901 93 G HN 0.589 nan 8.290 nan 0.000 0.519 94 T N -2.811 111.754 114.554 0.019 0.000 2.887 94 T HA 0.742 5.092 4.350 -0.000 0.000 0.288 94 T C -0.465 174.256 174.700 0.034 0.000 1.021 94 T CA -0.639 61.477 62.100 0.025 0.000 1.000 94 T CB 2.070 70.954 68.868 0.028 0.000 1.034 94 T HN 0.874 nan 8.240 nan 0.000 0.467 95 T N 0.058 114.631 114.554 0.032 0.000 2.843 95 T HA 0.702 5.052 4.350 -0.000 0.000 0.302 95 T C -0.545 174.171 174.700 0.027 0.000 1.232 95 T CA -0.412 61.706 62.100 0.031 0.000 1.009 95 T CB 1.440 70.316 68.868 0.012 0.000 1.254 95 T HN 1.169 nan 8.240 nan 0.000 0.504 96 G N 1.354 110.170 108.800 0.027 0.000 2.370 96 G HA2 0.652 4.612 3.960 -0.000 0.000 0.317 96 G HA3 0.652 4.612 3.960 -0.000 0.000 0.317 96 G C -0.063 174.839 174.900 0.003 0.000 1.162 96 G CA -0.244 44.867 45.100 0.019 0.000 0.922 96 G HN 0.978 nan 8.290 nan 0.000 0.454 97 A N 2.020 124.822 122.820 -0.030 0.000 2.371 97 A HA 0.531 4.851 4.320 -0.000 0.000 0.257 97 A C 1.097 178.639 177.584 -0.070 0.000 1.089 97 A CA -0.331 51.656 52.037 -0.083 0.000 0.794 97 A CB 0.245 19.170 19.000 -0.125 0.000 1.029 97 A HN 1.288 nan 8.150 nan 0.000 0.488 98 I N -2.084 118.420 120.570 -0.109 0.000 4.154 98 I HA 0.234 4.404 4.170 -0.000 0.000 0.334 98 I C -0.030 176.037 176.117 -0.084 0.000 1.371 98 I CA -0.300 60.959 61.300 -0.069 0.000 1.110 98 I CB 0.199 38.147 38.000 -0.085 0.000 1.085 98 I HN 0.332 nan 8.210 nan 0.000 0.398 99 Q N 2.920 122.620 119.800 -0.166 0.000 2.241 99 Q HA 0.364 4.704 4.340 -0.000 0.000 0.254 99 Q C -1.794 174.071 176.000 -0.224 0.000 0.917 99 Q CA -2.116 53.565 55.803 -0.204 0.000 0.919 99 Q CB 1.697 30.196 28.738 -0.397 0.000 1.237 99 Q HN 0.057 nan 8.270 nan 0.000 0.434 100 P HA -0.142 nan 4.420 nan 0.000 0.223 100 P C 0.771 178.049 177.300 -0.037 0.000 1.151 100 P CA 1.360 64.437 63.100 -0.039 0.000 0.787 100 P CB 0.141 31.858 31.700 0.028 0.000 0.788 101 H N -1.196 117.844 119.070 -0.051 0.000 2.551 101 H HA 0.210 4.766 4.556 -0.000 0.000 0.266 101 H C 0.709 175.993 175.328 -0.074 0.000 0.964 101 H CA -0.244 55.780 56.048 -0.040 0.000 1.180 101 H CB -0.532 29.216 29.762 -0.024 0.000 1.408 101 H HN 0.117 nan 8.280 nan 0.000 0.563 102 I N 3.242 123.486 120.570 -0.543 0.000 2.371 102 I HA 0.043 4.213 4.170 -0.000 0.000 0.290 102 I C -0.161 175.874 176.117 -0.138 0.000 1.028 102 I CA -0.291 60.751 61.300 -0.430 0.000 1.345 102 I CB 0.741 38.376 38.000 -0.608 0.000 1.407 102 I HN 0.122 nan 8.210 nan 0.000 0.501 103 N N 4.960 123.661 118.700 0.001 0.000 2.430 103 N HA 0.327 5.067 4.740 -0.000 0.000 0.298 103 N C -0.634 174.894 175.510 0.031 0.000 1.130 103 N CA -0.597 52.467 53.050 0.024 0.000 0.894 103 N CB 2.139 40.661 38.487 0.058 0.000 1.209 103 N HN 0.156 nan 8.380 nan 0.000 0.503 104 V N 0.868 120.797 119.914 0.025 0.000 2.557 104 V HA 0.255 4.375 4.120 -0.000 0.000 0.301 104 V C 1.546 177.670 176.094 0.050 0.000 1.026 104 V CA 1.160 63.479 62.300 0.032 0.000 1.137 104 V CB -0.037 31.803 31.823 0.028 0.000 0.917 104 V HN 1.068 nan 8.190 nan 0.000 0.484 105 G N 3.613 112.449 108.800 0.060 0.000 2.259 105 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 105 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 105 G C -0.074 174.880 174.900 0.091 0.000 1.001 105 G CA -0.070 45.085 45.100 0.092 0.000 0.627 105 G HN 0.667 nan 8.290 nan 0.000 0.501 106 D N 0.547 120.990 120.400 0.072 0.000 2.382 106 D HA 0.465 5.105 4.640 -0.000 0.000 0.240 106 D C 0.493 176.808 176.300 0.026 0.000 1.146 106 D CA 0.150 54.190 54.000 0.068 0.000 0.897 106 D CB 1.738 42.652 40.800 0.189 0.000 1.197 106 D HN 0.225 nan 8.370 nan 0.000 0.432 107 V N 2.585 122.479 119.914 -0.034 0.000 2.435 107 V HA 0.322 4.442 4.120 -0.000 0.000 0.290 107 V C 0.083 176.176 176.094 -0.001 0.000 1.030 107 V CA -0.730 61.533 62.300 -0.061 0.000 0.881 107 V CB 1.214 32.935 31.823 -0.169 0.000 0.983 107 V HN 0.277 nan 8.190 nan 0.000 0.445 108 L N 5.474 126.704 121.223 0.011 0.000 2.305 108 L HA 0.612 4.952 4.340 -0.000 0.000 0.284 108 L C -0.620 176.250 176.870 0.001 0.000 1.013 108 L CA -0.765 54.093 54.840 0.030 0.000 0.819 108 L CB 1.848 43.921 42.059 0.024 0.000 1.227 108 L HN 0.321 nan 8.230 nan 0.000 0.417 109 V N 1.988 121.902 119.914 0.001 0.000 2.394 109 V HA 0.313 4.433 4.120 -0.000 0.000 0.282 109 V C 0.331 176.422 176.094 -0.005 0.000 1.031 109 V CA -0.347 61.945 62.300 -0.012 0.000 0.881 109 V CB 1.738 33.546 31.823 -0.026 0.000 0.982 109 V HN 0.737 nan 8.190 nan 0.000 0.451 110 T N 3.470 118.019 114.554 -0.009 0.000 2.767 110 T HA 0.245 4.595 4.350 -0.000 0.000 0.288 110 T C 1.260 175.958 174.700 -0.004 0.000 0.963 110 T CA 0.045 62.139 62.100 -0.010 0.000 1.019 110 T CB 1.334 70.193 68.868 -0.016 0.000 0.923 110 T HN 0.944 nan 8.240 nan 0.000 0.468 111 T N 0.679 115.234 114.554 0.001 0.000 2.976 111 T HA 0.503 4.853 4.350 -0.000 0.000 0.257 111 T C 0.759 175.467 174.700 0.013 0.000 1.051 111 T CA 0.236 62.345 62.100 0.015 0.000 1.141 111 T CB 0.176 69.059 68.868 0.024 0.000 0.881 111 T HN 0.761 nan 8.240 nan 0.000 0.461 112 A N 0.017 122.835 122.820 -0.003 0.000 2.586 112 A HA 0.699 5.019 4.320 -0.000 0.000 0.290 112 A C -1.151 176.414 177.584 -0.031 0.000 1.086 112 A CA -0.833 51.199 52.037 -0.008 0.000 0.665 112 A CB 1.254 20.249 19.000 -0.008 0.000 1.279 112 A HN 0.178 nan 8.150 nan 0.000 0.423 113 S N -0.368 115.312 115.700 -0.033 0.000 2.513 113 S HA 0.570 5.040 4.470 -0.000 0.000 0.299 113 S C -0.502 174.045 174.600 -0.088 0.000 1.087 113 S CA -0.511 57.650 58.200 -0.066 0.000 1.012 113 S CB 1.692 64.863 63.200 -0.048 0.000 1.044 113 S HN 0.891 nan 8.310 nan 0.000 0.485 114 V N 3.620 123.428 119.914 -0.177 0.000 2.446 114 V HA 0.147 4.267 4.120 -0.000 0.000 0.276 114 V C 0.659 176.669 176.094 -0.141 0.000 1.030 114 V CA 0.042 62.199 62.300 -0.238 0.000 1.033 114 V CB -0.267 31.201 31.823 -0.593 0.000 0.993 114 V HN 0.690 nan 8.190 nan 0.000 0.477 115 R N 5.567 126.042 120.500 -0.042 0.000 2.609 115 R HA 0.251 4.590 4.340 -0.000 0.000 0.271 115 R C 0.048 176.392 176.300 0.074 0.000 1.403 115 R CA -0.040 56.077 56.100 0.027 0.000 1.138 115 R CB -0.055 30.285 30.300 0.068 0.000 1.142 115 R HN 0.670 nan 8.270 nan 0.000 0.559 116 L N 2.595 123.865 121.223 0.078 0.000 2.978 116 L HA 0.160 4.500 4.340 -0.000 0.000 0.239 116 L C 0.188 177.148 176.870 0.149 0.000 1.293 116 L CA -0.304 54.649 54.840 0.189 0.000 1.085 116 L CB -0.684 41.531 42.059 0.260 0.000 1.432 116 L HN 0.529 nan 8.230 nan 0.000 0.512 117 D N -1.416 119.048 120.400 0.106 0.000 2.553 117 D HA 0.319 4.959 4.640 -0.000 0.000 0.249 117 D C 0.668 177.016 176.300 0.081 0.000 1.062 117 D CA -0.351 53.694 54.000 0.075 0.000 1.085 117 D CB 1.995 42.823 40.800 0.048 0.000 1.350 117 D HN -0.058 nan 8.370 nan 0.000 0.575 118 G N -0.827 108.002 108.800 0.048 0.000 2.641 118 G HA2 0.199 4.159 3.960 -0.000 0.000 0.207 118 G HA3 0.199 4.159 3.960 -0.000 0.000 0.207 118 G C 1.344 176.240 174.900 -0.007 0.000 1.137 118 G CA 0.680 45.806 45.100 0.043 0.000 0.824 118 G HN 0.613 nan 8.290 nan 0.000 0.547 119 A N 1.816 124.587 122.820 -0.082 0.000 1.933 119 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 119 A C 2.707 180.385 177.584 0.157 0.000 1.175 119 A CA 2.569 54.525 52.037 -0.135 0.000 0.628 119 A CB -0.859 18.127 19.000 -0.023 0.000 0.814 119 A HN 0.807 nan 8.150 nan 0.000 0.444 120 S N 0.351 116.155 115.700 0.174 0.000 2.392 120 S HA -0.194 4.276 4.470 -0.000 0.000 0.232 120 S C 1.772 176.526 174.600 0.257 0.000 1.041 120 S CA 1.718 60.056 58.200 0.229 0.000 1.026 120 S CB -0.851 62.428 63.200 0.131 0.000 0.845 120 S HN 0.480 nan 8.310 nan 0.000 0.465 121 L N 0.620 121.976 121.223 0.221 0.000 2.275 121 L HA -0.012 4.328 4.340 -0.000 0.000 0.215 121 L C 2.489 179.459 176.870 0.166 0.000 1.119 121 L CA 1.207 56.162 54.840 0.191 0.000 0.790 121 L CB -0.741 41.429 42.059 0.185 0.000 0.919 121 L HN 0.511 nan 8.230 nan 0.000 0.443 122 H N -1.589 117.437 119.070 -0.072 0.000 2.555 122 H HA -0.020 4.536 4.556 -0.000 0.000 0.269 122 H C 1.438 176.463 175.328 -0.506 0.000 0.988 122 H CA 0.704 56.574 56.048 -0.297 0.000 1.178 122 H CB 0.359 29.875 29.762 -0.409 0.000 1.373 122 H HN 0.342 nan 8.280 nan 0.000 0.588 123 F N -0.165 119.810 119.950 0.042 0.000 2.637 123 F HA 0.422 4.949 4.527 0.000 0.000 0.284 123 F C 0.928 176.643 175.800 -0.142 0.000 1.105 123 F CA 0.097 58.061 58.000 -0.059 0.000 1.356 123 F CB 0.958 39.906 39.000 -0.087 0.000 1.096 123 F HN -0.033 nan 8.300 nan 0.000 0.616 124 A N 0.150 122.996 122.820 0.044 0.000 2.589 124 A HA 0.596 4.916 4.320 -0.000 0.000 0.296 124 A C -2.791 174.821 177.584 0.047 0.000 1.062 124 A CA -1.383 50.615 52.037 -0.065 0.000 0.686 124 A CB 0.559 19.345 19.000 -0.357 0.000 1.282 124 A HN -0.187 nan 8.150 nan 0.000 0.404 125 P HA 0.111 nan 4.420 nan 0.000 0.271 125 P C 0.861 178.245 177.300 0.140 0.000 1.233 125 P CA -0.264 62.891 63.100 0.092 0.000 0.789 125 P CB 0.667 32.417 31.700 0.084 0.000 0.951 126 L N 1.574 122.867 121.223 0.116 0.000 2.127 126 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 126 L C 2.259 179.207 176.870 0.131 0.000 1.089 126 L CA 1.827 56.740 54.840 0.122 0.000 0.757 126 L CB -1.222 40.895 42.059 0.098 0.000 0.899 126 L HN 0.443 nan 8.230 nan 0.000 0.434 127 E N -0.984 119.290 120.200 0.124 0.000 2.338 127 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 127 E C 0.753 177.426 176.600 0.123 0.000 1.007 127 E CA 0.138 56.600 56.400 0.103 0.000 0.849 127 E CB -0.758 28.991 29.700 0.081 0.000 0.774 127 E HN 0.429 nan 8.360 nan 0.000 0.506 128 F N 4.123 124.096 119.950 0.038 0.000 2.456 128 F HA 0.203 4.730 4.527 -0.000 0.000 0.358 128 F C -1.982 173.837 175.800 0.031 0.000 1.095 128 F CA -2.589 55.432 58.000 0.036 0.000 1.216 128 F CB 0.736 39.763 39.000 0.044 0.000 1.125 128 F HN -0.171 nan 8.300 nan 0.000 0.549 129 P HA 0.121 nan 4.420 nan 0.000 0.276 129 P C -1.109 176.223 177.300 0.054 0.000 1.243 129 P CA -0.297 62.728 63.100 -0.125 0.000 0.768 129 P CB 1.120 32.672 31.700 -0.247 0.000 0.856 130 A N 4.259 127.140 122.820 0.102 0.000 3.048 130 A HA 0.228 4.548 4.320 -0.000 0.000 0.264 130 A C 0.338 177.957 177.584 0.058 0.000 1.796 130 A CA -0.274 51.830 52.037 0.112 0.000 1.445 130 A CB -0.995 18.047 19.000 0.070 0.000 1.074 130 A HN 0.483 nan 8.150 nan 0.000 0.621 131 V N 1.970 121.922 119.914 0.064 0.000 2.472 131 V HA 0.699 4.819 4.120 -0.000 0.000 0.290 131 V C 0.591 176.719 176.094 0.056 0.000 1.037 131 V CA -0.271 62.050 62.300 0.035 0.000 0.908 131 V CB 1.214 33.037 31.823 0.000 0.000 0.985 131 V HN 0.923 nan 8.190 nan 0.000 0.454 132 A N 4.448 127.296 122.820 0.046 0.000 2.386 132 A HA 0.359 4.679 4.320 -0.000 0.000 0.248 132 A C 0.160 177.789 177.584 0.075 0.000 1.082 132 A CA 0.044 52.111 52.037 0.050 0.000 0.789 132 A CB 0.080 19.098 19.000 0.031 0.000 1.025 132 A HN 1.096 nan 8.150 nan 0.000 0.490 133 D N 0.308 120.754 120.400 0.077 0.000 2.424 133 D HA 0.112 4.752 4.640 -0.000 0.000 0.244 133 D C 0.651 177.020 176.300 0.115 0.000 1.134 133 D CA -0.091 53.971 54.000 0.103 0.000 0.881 133 D CB 0.182 41.035 40.800 0.089 0.000 1.191 133 D HN 0.412 nan 8.370 nan 0.000 0.445 134 F N 2.690 122.650 119.950 0.016 0.000 2.146 134 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 134 F C 1.910 177.715 175.800 0.009 0.000 1.096 134 F CA 1.317 59.323 58.000 0.009 0.000 1.275 134 F CB 0.080 39.084 39.000 0.006 0.000 1.008 134 F HN 0.540 nan 8.300 nan 0.000 0.480 135 E N -0.403 119.797 120.200 -0.001 0.000 2.058 135 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 135 E C 2.331 178.849 176.600 -0.137 0.000 0.997 135 E CA 1.746 58.088 56.400 -0.097 0.000 0.801 135 E CB -0.455 29.259 29.700 0.023 0.000 0.746 135 E HN 0.462 nan 8.360 nan 0.000 0.450 136 C N 0.174 119.432 119.300 -0.069 0.000 2.432 136 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 136 C C 2.849 177.782 174.990 -0.096 0.000 1.249 136 C CA 1.193 60.178 59.018 -0.056 0.000 1.725 136 C CB -1.006 26.730 27.740 -0.007 0.000 2.028 136 C HN 0.524 nan 8.230 nan 0.000 0.477 137 T N 0.513 114.993 114.554 -0.123 0.000 2.684 137 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 137 T C 1.803 176.383 174.700 -0.201 0.000 1.036 137 T CA 2.227 64.246 62.100 -0.135 0.000 1.148 137 T CB -0.590 68.209 68.868 -0.115 0.000 0.863 137 T HN 0.587 nan 8.240 nan 0.000 0.436 138 T N 1.916 116.257 114.554 -0.354 0.000 2.720 138 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 138 T C 2.369 176.955 174.700 -0.190 0.000 1.037 138 T CA 1.268 63.160 62.100 -0.346 0.000 1.144 138 T CB -0.586 67.955 68.868 -0.545 0.000 0.864 138 T HN 0.450 nan 8.240 nan 0.000 0.444 139 A N 0.972 123.698 122.820 -0.155 0.000 1.902 139 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 139 A C 2.305 179.842 177.584 -0.078 0.000 1.181 139 A CA 1.301 53.281 52.037 -0.096 0.000 0.623 139 A CB -0.831 18.125 19.000 -0.073 0.000 0.818 139 A HN 0.474 nan 8.150 nan 0.000 0.443 140 L N -0.789 120.386 121.223 -0.079 0.000 2.027 140 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 140 L C 2.561 179.390 176.870 -0.069 0.000 1.074 140 L CA 1.095 55.897 54.840 -0.064 0.000 0.745 140 L CB -0.570 41.456 42.059 -0.054 0.000 0.898 140 L HN 0.236 nan 8.230 nan 0.000 0.433 141 V N -0.177 119.688 119.914 -0.081 0.000 2.287 141 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 141 V C 2.408 178.461 176.094 -0.068 0.000 1.053 141 V CA 1.978 64.233 62.300 -0.075 0.000 1.027 141 V CB -0.410 31.364 31.823 -0.081 0.000 0.646 141 V HN 0.443 nan 8.190 nan 0.000 0.447 142 E N -0.313 119.844 120.200 -0.071 0.000 2.072 142 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 142 E C 2.339 178.911 176.600 -0.047 0.000 0.985 142 E CA 1.137 57.504 56.400 -0.056 0.000 0.801 142 E CB -0.352 29.314 29.700 -0.057 0.000 0.750 142 E HN 0.582 nan 8.360 nan 0.000 0.452 143 A N 1.392 124.184 122.820 -0.048 0.000 1.892 143 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 143 A C 2.380 179.940 177.584 -0.040 0.000 1.188 143 A CA 1.996 54.011 52.037 -0.038 0.000 0.631 143 A CB -0.823 18.154 19.000 -0.037 0.000 0.822 143 A HN 0.329 nan 8.150 nan 0.000 0.447 144 A N -0.765 122.022 122.820 -0.056 0.000 1.933 144 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 144 A C 2.117 179.663 177.584 -0.063 0.000 1.175 144 A CA 2.024 54.017 52.037 -0.074 0.000 0.628 144 A CB -0.403 18.540 19.000 -0.095 0.000 0.814 144 A HN 0.553 nan 8.150 nan 0.000 0.444 145 K N 0.160 120.528 120.400 -0.052 0.000 2.057 145 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 145 K C 2.307 178.892 176.600 -0.025 0.000 1.050 145 K CA 1.560 57.822 56.287 -0.041 0.000 0.935 145 K CB -0.156 32.322 32.500 -0.038 0.000 0.715 145 K HN 0.609 nan 8.250 nan 0.000 0.439 146 S N 0.574 116.261 115.700 -0.022 0.000 2.481 146 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 146 S C 1.724 176.324 174.600 0.000 0.000 0.996 146 S CA 0.892 59.085 58.200 -0.011 0.000 0.942 146 S CB -0.443 62.749 63.200 -0.012 0.000 0.768 146 S HN 0.475 nan 8.310 nan 0.000 0.520 147 I N -2.384 118.189 120.570 0.006 0.000 3.956 147 I HA 0.605 4.775 4.170 -0.000 0.000 0.333 147 I C 1.375 177.526 176.117 0.057 0.000 1.302 147 I CA 0.365 61.686 61.300 0.035 0.000 1.122 147 I CB 0.001 38.034 38.000 0.055 0.000 1.013 147 I HN 0.295 nan 8.210 nan 0.000 0.405 148 G N 1.216 110.030 108.800 0.024 0.000 2.176 148 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.253 148 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.253 148 G C 0.600 175.515 174.900 0.025 0.000 0.979 148 G CA -0.004 45.111 45.100 0.025 0.000 0.641 148 G HN 1.026 nan 8.290 nan 0.000 0.530 149 A N 0.520 123.336 122.820 -0.007 0.000 2.531 149 A HA 0.544 4.864 4.320 -0.000 0.000 0.236 149 A C 1.063 178.579 177.584 -0.113 0.000 1.062 149 A CA 1.527 53.492 52.037 -0.120 0.000 0.760 149 A CB 0.182 18.917 19.000 -0.440 0.000 0.995 149 A HN 1.875 nan 8.150 nan 0.000 0.501 150 T N 1.638 116.135 114.554 -0.095 0.000 2.727 150 T HA 0.494 4.844 4.350 -0.000 0.000 0.295 150 T C 0.035 174.598 174.700 -0.228 0.000 0.915 150 T CA 0.030 62.053 62.100 -0.128 0.000 1.066 150 T CB -0.321 68.508 68.868 -0.065 0.000 0.891 150 T HN 0.581 nan 8.240 nan 0.000 0.516 151 T N 5.348 119.715 114.554 -0.312 0.000 2.863 151 T HA 0.459 4.809 4.350 -0.000 0.000 0.285 151 T C -0.921 173.501 174.700 -0.463 0.000 1.009 151 T CA -0.744 61.178 62.100 -0.297 0.000 0.989 151 T CB 0.931 69.700 68.868 -0.166 0.000 1.004 151 T HN 0.709 nan 8.240 nan 0.000 0.455 152 H N 0.930 119.991 119.070 -0.015 0.000 2.529 152 H HA 0.565 5.121 4.556 0.000 0.000 0.348 152 H C -1.034 174.290 175.328 -0.007 0.000 1.079 152 H CA -0.547 55.505 56.048 0.007 0.000 1.198 152 H CB 1.825 31.599 29.762 0.020 0.000 1.521 152 H HN 0.249 nan 8.280 nan 0.000 0.514 153 V N 2.313 122.293 119.914 0.109 0.000 2.448 153 V HA 0.710 4.830 4.120 -0.000 0.000 0.295 153 V C 0.492 176.619 176.094 0.055 0.000 1.025 153 V CA -0.250 62.082 62.300 0.053 0.000 0.859 153 V CB 1.403 33.239 31.823 0.022 0.000 0.988 153 V HN 1.091 nan 8.190 nan 0.000 0.431 154 G N 3.077 111.897 108.800 0.032 0.000 2.335 154 G HA2 0.420 4.380 3.960 -0.000 0.000 0.291 154 G HA3 0.420 4.380 3.960 -0.000 0.000 0.291 154 G C -1.430 173.466 174.900 -0.006 0.000 1.261 154 G CA -0.514 44.598 45.100 0.020 0.000 0.871 154 G HN 0.472 nan 8.290 nan 0.000 0.491 155 V N 0.666 120.568 119.914 -0.020 0.000 2.649 155 V HA 0.578 4.697 4.120 -0.000 0.000 0.292 155 V C 0.425 176.464 176.094 -0.092 0.000 1.055 155 V CA 0.080 62.350 62.300 -0.051 0.000 1.023 155 V CB 1.296 33.088 31.823 -0.052 0.000 0.992 155 V HN 0.757 nan 8.190 nan 0.000 0.480 156 T N 3.638 118.125 114.554 -0.113 0.000 2.856 156 T HA 0.633 4.983 4.350 -0.000 0.000 0.283 156 T C -0.043 174.521 174.700 -0.227 0.000 1.008 156 T CA -0.266 61.742 62.100 -0.152 0.000 0.997 156 T CB 1.603 70.414 68.868 -0.096 0.000 0.992 156 T HN 0.914 nan 8.240 nan 0.000 0.454 157 A N 2.342 124.962 122.820 -0.333 0.000 2.302 157 A HA 0.597 4.917 4.320 -0.000 0.000 0.295 157 A C 0.381 177.888 177.584 -0.128 0.000 1.235 157 A CA -0.397 51.395 52.037 -0.409 0.000 0.876 157 A CB 0.286 18.831 19.000 -0.757 0.000 1.133 157 A HN 0.626 nan 8.150 nan 0.000 0.533 158 S N 2.107 117.752 115.700 -0.092 0.000 2.498 158 S HA 0.535 5.005 4.470 -0.000 0.000 0.324 158 S C -0.129 174.483 174.600 0.020 0.000 1.071 158 S CA -0.322 57.870 58.200 -0.013 0.000 1.113 158 S CB 0.416 63.601 63.200 -0.025 0.000 0.976 158 S HN 1.023 nan 8.310 nan 0.000 0.462 159 S N 3.328 119.045 115.700 0.029 0.000 2.501 159 S HA 0.384 4.854 4.470 -0.000 0.000 0.301 159 S C 0.378 174.965 174.600 -0.022 0.000 1.096 159 S CA -0.602 57.596 58.200 -0.002 0.000 1.063 159 S CB 1.318 64.458 63.200 -0.101 0.000 1.042 159 S HN 0.691 nan 8.310 nan 0.000 0.494 160 D N 1.956 122.349 120.400 -0.011 0.000 2.348 160 D HA 0.104 4.744 4.640 -0.000 0.000 0.216 160 D C 0.783 177.070 176.300 -0.022 0.000 0.970 160 D CA 0.924 54.922 54.000 -0.003 0.000 0.889 160 D CB 0.176 40.990 40.800 0.024 0.000 0.912 160 D HN 0.731 nan 8.370 nan 0.000 0.524 161 T N -3.818 110.689 114.554 -0.078 0.000 2.924 161 T HA 0.303 4.653 4.350 -0.000 0.000 0.291 161 T C 0.508 175.151 174.700 -0.096 0.000 1.045 161 T CA -0.887 61.180 62.100 -0.056 0.000 1.015 161 T CB 1.297 70.119 68.868 -0.076 0.000 1.103 161 T HN -0.110 nan 8.240 nan 0.000 0.496 162 F N -0.266 119.562 119.950 -0.203 0.000 2.473 162 F HA 0.223 4.750 4.527 -0.000 0.000 0.294 162 F C 0.984 176.466 175.800 -0.531 0.000 1.103 162 F CA 0.581 58.346 58.000 -0.392 0.000 1.442 162 F CB -0.008 38.705 39.000 -0.478 0.000 1.097 162 F HN 0.657 nan 8.300 nan 0.000 0.547 163 Y N 0.748 121.011 120.300 -0.062 0.000 2.344 163 Y HA 0.166 4.716 4.550 -0.000 0.000 0.261 163 Y C -0.454 175.276 175.900 -0.283 0.000 1.080 163 Y CA 0.441 58.458 58.100 -0.138 0.000 1.151 163 Y CB -2.016 36.448 38.460 0.006 0.000 1.059 163 Y HN -0.212 nan 8.280 nan 0.000 0.490 164 P HA -0.092 nan 4.420 nan 0.000 0.216 164 P C 1.558 178.581 177.300 -0.461 0.000 1.153 164 P CA 2.235 65.195 63.100 -0.232 0.000 0.848 164 P CB -0.234 31.385 31.700 -0.134 0.000 0.787 165 G N -0.067 108.329 108.800 -0.674 0.000 2.498 165 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 165 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 165 G C 1.387 175.856 174.900 -0.719 0.000 1.119 165 G CA 0.316 44.738 45.100 -1.130 0.000 0.766 165 G HN 0.382 nan 8.290 nan 0.000 0.552 166 Q N -0.543 118.813 119.800 -0.740 0.000 2.204 166 Q HA 0.198 4.538 4.340 -0.000 0.000 0.209 166 Q C 0.106 175.759 176.000 -0.579 0.000 0.861 166 Q CA -0.293 54.818 55.803 -1.153 0.000 0.971 166 Q CB 0.388 28.357 28.738 -1.282 0.000 1.095 166 Q HN 0.547 nan 8.270 nan 0.000 0.486 167 E N 1.516 121.513 120.200 -0.338 0.000 2.269 167 E HA -0.245 4.105 4.350 -0.000 0.000 0.223 167 E C -0.816 175.659 176.600 -0.207 0.000 1.244 167 E CA 0.184 56.450 56.400 -0.223 0.000 0.713 167 E CB -0.366 29.352 29.700 0.031 0.000 1.178 167 E HN 0.345 nan 8.360 nan 0.000 0.370 168 R N -0.095 120.260 120.500 -0.242 0.000 2.298 168 R HA 0.151 4.491 4.340 -0.000 0.000 0.310 168 R C 0.391 176.628 176.300 -0.104 0.000 1.068 168 R CA -0.002 56.052 56.100 -0.077 0.000 0.957 168 R CB 0.438 30.721 30.300 -0.030 0.000 1.003 168 R HN 0.209 nan 8.270 nan 0.000 0.454 169 Y N -0.395 119.940 120.300 0.058 0.000 2.462 169 Y HA 0.015 4.565 4.550 -0.000 0.000 0.253 169 Y C 0.852 176.782 175.900 0.051 0.000 1.095 169 Y CA -0.059 58.071 58.100 0.050 0.000 1.283 169 Y CB 0.535 39.013 38.460 0.031 0.000 1.138 169 Y HN 0.503 nan 8.280 nan 0.000 0.522 170 D N 1.610 122.136 120.400 0.210 0.000 2.801 170 D HA 0.062 4.702 4.640 -0.000 0.000 0.232 170 D C -0.006 176.360 176.300 0.111 0.000 1.128 170 D CA 0.235 54.323 54.000 0.147 0.000 1.003 170 D CB -0.305 40.579 40.800 0.140 0.000 1.110 170 D HN 0.242 nan 8.370 nan 0.000 0.477 171 T N -2.522 112.070 114.554 0.062 0.000 2.888 171 T HA 0.163 4.513 4.350 -0.000 0.000 0.288 171 T C 1.049 175.750 174.700 0.003 0.000 1.063 171 T CA -0.863 61.223 62.100 -0.024 0.000 1.010 171 T CB 0.698 69.529 68.868 -0.061 0.000 1.214 171 T HN 0.083 nan 8.240 nan 0.000 0.533 172 Y N 1.752 121.981 120.300 -0.119 0.000 2.102 172 Y HA -0.196 4.354 4.550 -0.000 0.000 0.280 172 Y C 2.637 178.514 175.900 -0.038 0.000 1.178 172 Y CA 2.854 60.908 58.100 -0.076 0.000 1.146 172 Y CB -0.524 37.880 38.460 -0.093 0.000 0.968 172 Y HN 0.758 nan 8.280 nan 0.000 0.504 173 S N -1.314 114.309 115.700 -0.127 0.000 2.470 173 S HA 0.203 4.673 4.470 -0.000 0.000 0.222 173 S C 1.852 176.402 174.600 -0.084 0.000 1.024 173 S CA 0.526 58.618 58.200 -0.180 0.000 0.931 173 S CB -0.433 62.770 63.200 0.006 0.000 0.791 173 S HN 1.072 nan 8.310 nan 0.000 0.513 174 G N 2.181 110.974 108.800 -0.012 0.000 2.168 174 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 174 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 174 G C -0.008 174.982 174.900 0.149 0.000 0.997 174 G CA 0.457 45.601 45.100 0.073 0.000 0.708 174 G HN 0.991 nan 8.290 nan 0.000 0.520 175 R N -1.529 119.020 120.500 0.082 0.000 2.803 175 R HA 0.820 5.160 4.340 -0.000 0.000 0.276 175 R C -0.971 175.328 176.300 -0.001 0.000 0.978 175 R CA -1.113 55.050 56.100 0.105 0.000 0.939 175 R CB 2.281 32.632 30.300 0.083 0.000 1.179 175 R HN 0.181 nan 8.270 nan 0.000 0.472 176 V N 2.582 122.490 119.914 -0.009 0.000 2.448 176 V HA 0.201 4.321 4.120 -0.000 0.000 0.295 176 V C 0.124 176.265 176.094 0.078 0.000 1.025 176 V CA -1.062 61.197 62.300 -0.069 0.000 0.859 176 V CB 1.793 33.441 31.823 -0.291 0.000 0.988 176 V HN 0.675 nan 8.190 nan 0.000 0.431 177 V N 6.494 126.481 119.914 0.122 0.000 2.752 177 V HA -0.049 4.071 4.120 -0.000 0.000 0.306 177 V C 1.965 178.163 176.094 0.175 0.000 1.099 177 V CA 1.003 63.401 62.300 0.162 0.000 1.240 177 V CB 0.646 32.595 31.823 0.210 0.000 0.887 177 V HN 1.003 nan 8.190 nan 0.000 0.499 178 R N 3.949 124.523 120.500 0.124 0.000 2.134 178 R HA -0.278 4.062 4.340 -0.000 0.000 0.248 178 R C 1.953 178.290 176.300 0.062 0.000 1.143 178 R CA 2.805 58.957 56.100 0.087 0.000 0.957 178 R CB -0.657 29.681 30.300 0.063 0.000 0.867 178 R HN 1.007 nan 8.270 nan 0.000 0.441 179 H N -0.980 118.064 119.070 -0.042 0.000 2.431 179 H HA -0.171 4.385 4.556 -0.000 0.000 0.297 179 H C 1.162 176.286 175.328 -0.340 0.000 1.115 179 H CA 2.461 58.382 56.048 -0.213 0.000 1.277 179 H CB -0.180 29.391 29.762 -0.319 0.000 1.372 179 H HN 0.308 nan 8.280 nan 0.000 0.516 180 F N -0.261 119.715 119.950 0.043 0.000 2.721 180 F HA 0.220 4.747 4.527 -0.000 0.000 0.301 180 F C 0.880 176.666 175.800 -0.022 0.000 1.096 180 F CA -0.283 57.721 58.000 0.005 0.000 1.308 180 F CB 0.371 39.415 39.000 0.073 0.000 1.086 180 F HN -0.184 nan 8.300 nan 0.000 0.587 181 K N 0.918 121.392 120.400 0.123 0.000 2.436 181 K HA 0.183 4.503 4.320 -0.000 0.000 0.282 181 K C 1.114 177.742 176.600 0.046 0.000 1.044 181 K CA 0.885 57.247 56.287 0.124 0.000 1.028 181 K CB 0.124 32.691 32.500 0.111 0.000 0.919 181 K HN 0.393 nan 8.250 nan 0.000 0.474 182 G N 2.084 110.933 108.800 0.082 0.000 2.148 182 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.254 182 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.254 182 G C 0.912 175.753 174.900 -0.098 0.000 0.981 182 G CA 0.842 45.943 45.100 0.002 0.000 0.670 182 G HN 0.696 nan 8.290 nan 0.000 0.528 183 S N -0.702 114.947 115.700 -0.085 0.000 2.383 183 S HA 0.005 4.475 4.470 -0.000 0.000 0.227 183 S C 2.270 176.642 174.600 -0.380 0.000 1.026 183 S CA 1.671 59.687 58.200 -0.307 0.000 0.981 183 S CB -0.272 62.927 63.200 -0.002 0.000 0.818 183 S HN 0.683 nan 8.310 nan 0.000 0.472 184 M N 1.467 121.097 119.600 0.049 0.000 2.117 184 M HA -0.102 4.378 4.480 -0.000 0.000 0.262 184 M C 2.389 178.717 176.300 0.046 0.000 1.065 184 M CA 2.072 57.496 55.300 0.208 0.000 1.114 184 M CB -0.288 32.502 32.600 0.317 0.000 1.361 184 M HN 0.532 nan 8.290 nan 0.000 0.408 185 E N -0.027 120.165 120.200 -0.014 0.000 2.118 185 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 185 E C 1.827 178.373 176.600 -0.090 0.000 0.992 185 E CA 1.380 57.760 56.400 -0.034 0.000 0.804 185 E CB -0.004 29.675 29.700 -0.036 0.000 0.741 185 E HN 0.539 nan 8.360 nan 0.000 0.458 186 E N -0.268 119.791 120.200 -0.236 0.000 2.047 186 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 186 E C 1.855 178.354 176.600 -0.169 0.000 0.987 186 E CA 1.166 57.382 56.400 -0.306 0.000 0.799 186 E CB -0.279 29.086 29.700 -0.558 0.000 0.752 186 E HN 0.508 nan 8.360 nan 0.000 0.449 187 W N 1.420 122.713 121.300 -0.011 0.000 2.363 187 W HA -0.159 4.501 4.660 -0.000 0.000 0.296 187 W C 2.555 179.035 176.519 -0.065 0.000 1.212 187 W CA 0.157 57.471 57.345 -0.052 0.000 1.260 187 W CB -0.227 29.163 29.460 -0.116 0.000 1.131 187 W HN 0.155 nan 8.180 nan 0.000 0.530 188 Q N 0.419 120.306 119.800 0.145 0.000 2.030 188 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 188 Q C 2.532 178.567 176.000 0.060 0.000 0.986 188 Q CA 1.857 57.703 55.803 0.071 0.000 0.843 188 Q CB -0.617 28.146 28.738 0.042 0.000 0.904 188 Q HN 0.322 nan 8.270 nan 0.000 0.420 189 A N 0.552 123.396 122.820 0.040 0.000 1.978 189 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 189 A C 1.841 179.454 177.584 0.048 0.000 1.170 189 A CA 1.380 53.434 52.037 0.028 0.000 0.636 189 A CB -0.417 18.583 19.000 -0.001 0.000 0.810 189 A HN 0.336 nan 8.150 nan 0.000 0.448 190 M N -1.045 118.605 119.600 0.084 0.000 2.628 190 M HA 0.189 4.669 4.480 -0.000 0.000 0.232 190 M C 1.262 177.612 176.300 0.083 0.000 1.128 190 M CA 0.710 56.069 55.300 0.099 0.000 1.040 190 M CB 0.130 32.832 32.600 0.170 0.000 1.608 190 M HN 0.586 nan 8.290 nan 0.000 0.507 191 G N 0.784 109.628 108.800 0.072 0.000 2.143 191 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.248 191 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.248 191 G C 0.070 174.989 174.900 0.032 0.000 0.991 191 G CA -0.148 44.986 45.100 0.057 0.000 0.689 191 G HN 0.336 nan 8.290 nan 0.000 0.522 192 V N 1.358 121.289 119.914 0.028 0.000 2.599 192 V HA 0.121 4.241 4.120 -0.000 0.000 0.300 192 V C 1.910 177.948 176.094 -0.092 0.000 1.034 192 V CA 1.194 63.464 62.300 -0.050 0.000 1.115 192 V CB 1.107 32.877 31.823 -0.089 0.000 0.934 192 V HN 0.422 nan 8.190 nan 0.000 0.485 193 M N 3.235 122.766 119.600 -0.116 0.000 2.236 193 M HA 0.065 4.545 4.480 -0.000 0.000 0.266 193 M C 0.665 176.857 176.300 -0.181 0.000 1.070 193 M CA 1.176 56.391 55.300 -0.142 0.000 1.137 193 M CB -0.020 32.514 32.600 -0.110 0.000 1.378 193 M HN 0.973 nan 8.290 nan 0.000 0.426 194 N N -1.943 116.627 118.700 -0.216 0.000 3.127 194 N HA 0.140 4.880 4.740 -0.000 0.000 0.239 194 N C -2.019 173.328 175.510 -0.271 0.000 1.407 194 N CA -0.662 52.266 53.050 -0.202 0.000 0.891 194 N CB 1.100 39.525 38.487 -0.103 0.000 1.447 194 N HN -0.112 nan 8.380 nan 0.000 0.507 195 Y N -0.037 120.207 120.300 -0.093 0.000 2.360 195 Y HA 0.494 5.044 4.550 -0.000 0.000 0.337 195 Y C 0.378 176.218 175.900 -0.099 0.000 1.039 195 Y CA -0.059 57.972 58.100 -0.116 0.000 1.109 195 Y CB 1.519 39.893 38.460 -0.143 0.000 1.201 195 Y HN 0.811 nan 8.280 nan 0.000 0.458 196 E N -0.029 120.231 120.200 0.100 0.000 2.408 196 E HA 0.494 4.844 4.350 -0.000 0.000 0.266 196 E C -1.067 175.553 176.600 0.033 0.000 1.025 196 E CA -0.711 55.718 56.400 0.049 0.000 0.881 196 E CB 1.099 30.816 29.700 0.028 0.000 1.660 196 E HN 0.447 nan 8.360 nan 0.000 0.458 197 M N -0.564 119.051 119.600 0.025 0.000 2.300 197 M HA 0.328 4.808 4.480 -0.000 0.000 0.313 197 M C -0.043 176.263 176.300 0.009 0.000 0.988 197 M CA 0.263 55.573 55.300 0.017 0.000 1.012 197 M CB 0.664 33.280 32.600 0.026 0.000 1.586 197 M HN 0.531 nan 8.290 nan 0.000 0.562 198 E N -0.812 119.391 120.200 0.005 0.000 2.467 198 E HA 0.062 4.412 4.350 -0.000 0.000 0.213 198 E C 1.832 178.423 176.600 -0.015 0.000 0.823 198 E CA 0.654 57.052 56.400 -0.003 0.000 1.233 198 E CB 0.307 30.008 29.700 0.000 0.000 1.233 198 E HN 0.296 nan 8.360 nan 0.000 0.585 199 S N 1.141 116.834 115.700 -0.013 0.000 2.370 199 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 199 S C 2.248 176.834 174.600 -0.022 0.000 1.033 199 S CA 1.163 59.352 58.200 -0.019 0.000 1.011 199 S CB -0.426 62.763 63.200 -0.018 0.000 0.852 199 S HN 0.236 nan 8.310 nan 0.000 0.457 200 A N 1.840 124.651 122.820 -0.015 0.000 1.873 200 A HA -0.094 4.225 4.320 -0.000 0.000 0.218 200 A C 2.498 180.078 177.584 -0.006 0.000 1.193 200 A CA 2.413 54.449 52.037 -0.002 0.000 0.629 200 A CB -1.848 17.158 19.000 0.010 0.000 0.826 200 A HN 0.599 nan 8.150 nan 0.000 0.447 201 T N -0.078 114.466 114.554 -0.018 0.000 2.674 201 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 201 T C 1.884 176.497 174.700 -0.145 0.000 1.039 201 T CA 1.561 63.632 62.100 -0.048 0.000 1.150 201 T CB -0.461 68.391 68.868 -0.027 0.000 0.864 201 T HN 0.360 nan 8.240 nan 0.000 0.427 202 L N 1.070 122.218 121.223 -0.125 0.000 1.989 202 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 202 L C 2.217 178.988 176.870 -0.166 0.000 1.071 202 L CA 1.721 56.456 54.840 -0.175 0.000 0.749 202 L CB -0.723 41.271 42.059 -0.109 0.000 0.890 202 L HN 0.249 nan 8.230 nan 0.000 0.431 203 L N -1.320 119.854 121.223 -0.081 0.000 2.046 203 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 203 L C 2.403 179.260 176.870 -0.022 0.000 1.077 203 L CA 1.744 56.565 54.840 -0.033 0.000 0.747 203 L CB -1.313 40.751 42.059 0.008 0.000 0.896 203 L HN 0.298 nan 8.230 nan 0.000 0.432 204 T N 0.731 115.270 114.554 -0.025 0.000 2.708 204 T HA -0.218 4.132 4.350 -0.000 0.000 0.266 204 T C 1.870 176.467 174.700 -0.171 0.000 1.037 204 T CA 1.992 64.094 62.100 0.005 0.000 1.146 204 T CB -0.239 68.656 68.868 0.046 0.000 0.865 204 T HN 0.454 nan 8.240 nan 0.000 0.435 205 M N -0.010 119.354 119.600 -0.393 0.000 2.229 205 M HA 0.009 4.489 4.480 -0.000 0.000 0.264 205 M C 2.259 178.296 176.300 -0.438 0.000 1.063 205 M CA 1.430 56.275 55.300 -0.760 0.000 1.114 205 M CB -0.975 30.666 32.600 -1.599 0.000 1.387 205 M HN 0.164 nan 8.290 nan 0.000 0.420 206 C N 1.390 120.516 119.300 -0.291 0.000 2.476 206 C HA 0.151 4.611 4.460 -0.000 0.000 0.278 206 C C 3.276 178.247 174.990 -0.032 0.000 1.274 206 C CA 1.056 59.988 59.018 -0.143 0.000 1.713 206 C CB -1.107 26.580 27.740 -0.087 0.000 2.039 206 C HN 0.766 nan 8.230 nan 0.000 0.484 207 A N 0.924 123.758 122.820 0.022 0.000 2.019 207 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 207 A C 2.152 179.825 177.584 0.149 0.000 1.164 207 A CA 2.113 54.243 52.037 0.155 0.000 0.644 207 A CB -0.563 18.624 19.000 0.312 0.000 0.805 207 A HN 0.709 nan 8.150 nan 0.000 0.449 208 S N -1.872 113.789 115.700 -0.065 0.000 2.556 208 S HA 0.159 4.629 4.470 -0.000 0.000 0.216 208 S C 0.908 175.459 174.600 -0.081 0.000 0.970 208 S CA 0.199 58.268 58.200 -0.218 0.000 0.912 208 S CB 0.071 62.935 63.200 -0.560 0.000 0.790 208 S HN 0.622 nan 8.310 nan 0.000 0.504 209 Q N 0.571 120.349 119.800 -0.037 0.000 2.084 209 Q HA 0.356 4.696 4.340 -0.000 0.000 0.230 209 Q C 0.506 176.523 176.000 0.029 0.000 0.806 209 Q CA -0.063 55.739 55.803 -0.002 0.000 1.083 209 Q CB 0.952 29.682 28.738 -0.013 0.000 1.208 209 Q HN 0.608 nan 8.270 nan 0.000 0.462 210 G N 1.662 110.490 108.800 0.046 0.000 2.305 210 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.287 210 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.287 210 G C -0.215 174.730 174.900 0.074 0.000 1.036 210 G CA 0.345 45.483 45.100 0.062 0.000 0.887 210 G HN 0.296 nan 8.290 nan 0.000 0.505 211 L N -0.396 120.877 121.223 0.083 0.000 2.341 211 L HA 0.538 4.878 4.340 -0.000 0.000 0.278 211 L C 0.935 177.889 176.870 0.141 0.000 1.005 211 L CA -1.113 53.810 54.840 0.138 0.000 0.818 211 L CB 1.517 43.692 42.059 0.193 0.000 1.259 211 L HN 0.096 nan 8.230 nan 0.000 0.418 212 R N 2.493 123.079 120.500 0.144 0.000 2.347 212 R HA 0.613 4.953 4.340 -0.000 0.000 0.304 212 R C -0.411 175.989 176.300 0.166 0.000 1.072 212 R CA -0.253 55.919 56.100 0.121 0.000 0.980 212 R CB 0.901 31.248 30.300 0.077 0.000 0.986 212 R HN 0.668 nan 8.270 nan 0.000 0.448 213 A N 1.860 124.756 122.820 0.125 0.000 2.414 213 A HA 0.791 5.111 4.320 -0.000 0.000 0.306 213 A C -0.483 177.143 177.584 0.071 0.000 1.054 213 A CA -0.624 51.486 52.037 0.123 0.000 0.724 213 A CB 2.153 21.201 19.000 0.080 0.000 1.267 213 A HN 0.747 nan 8.150 nan 0.000 0.418 214 G N -0.211 108.627 108.800 0.063 0.000 2.574 214 G HA2 0.675 4.635 3.960 -0.000 0.000 0.299 214 G HA3 0.675 4.635 3.960 -0.000 0.000 0.299 214 G C -1.169 173.746 174.900 0.026 0.000 1.298 214 G CA -0.558 44.559 45.100 0.029 0.000 0.952 214 G HN 1.142 nan 8.290 nan 0.000 0.477 215 M N 1.747 121.353 119.600 0.009 0.000 2.224 215 M HA 0.701 5.181 4.480 -0.000 0.000 0.281 215 M C -1.914 174.384 176.300 -0.004 0.000 1.025 215 M CA -0.788 54.516 55.300 0.006 0.000 0.954 215 M CB 1.912 34.513 32.600 0.002 0.000 1.639 215 M HN 0.706 nan 8.290 nan 0.000 0.461 216 V N 4.125 124.037 119.914 -0.003 0.000 2.841 216 V HA 1.050 5.170 4.120 -0.000 0.000 0.310 216 V C -1.605 174.485 176.094 -0.006 0.000 1.090 216 V CA 0.172 62.466 62.300 -0.011 0.000 0.930 216 V CB 2.007 33.818 31.823 -0.020 0.000 1.014 216 V HN 1.227 nan 8.190 nan 0.000 0.425 217 A N 3.634 126.449 122.820 -0.008 0.000 2.572 217 A HA 0.920 5.240 4.320 -0.000 0.000 0.295 217 A C -0.262 177.321 177.584 -0.003 0.000 1.072 217 A CA -0.159 51.877 52.037 -0.002 0.000 0.691 217 A CB 1.867 20.869 19.000 0.002 0.000 1.291 217 A HN 1.577 nan 8.150 nan 0.000 0.404 218 G N -0.046 108.758 108.800 0.007 0.000 2.348 218 G HA2 0.529 4.489 3.960 -0.000 0.000 0.312 218 G HA3 0.529 4.489 3.960 -0.000 0.000 0.312 218 G C -0.539 174.373 174.900 0.021 0.000 1.126 218 G CA -0.343 44.766 45.100 0.015 0.000 0.865 218 G HN 0.899 nan 8.290 nan 0.000 0.474 219 V N 3.374 123.302 119.914 0.023 0.000 2.455 219 V HA 0.156 4.276 4.120 -0.000 0.000 0.273 219 V C 1.225 177.335 176.094 0.027 0.000 1.045 219 V CA 0.023 62.334 62.300 0.019 0.000 0.976 219 V CB 0.884 32.714 31.823 0.012 0.000 0.993 219 V HN 0.777 nan 8.190 nan 0.000 0.475 220 I N 3.190 123.776 120.570 0.028 0.000 4.154 220 I HA 0.586 4.756 4.170 -0.000 0.000 0.334 220 I C 0.033 176.169 176.117 0.032 0.000 1.371 220 I CA 0.126 61.445 61.300 0.032 0.000 1.110 220 I CB 1.203 39.224 38.000 0.035 0.000 1.085 220 I HN 0.410 nan 8.210 nan 0.000 0.398 221 V N 1.409 121.338 119.914 0.026 0.000 2.950 221 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 221 V C -1.809 174.290 176.094 0.009 0.000 1.297 221 V CA -0.530 61.784 62.300 0.023 0.000 0.962 221 V CB 2.236 34.079 31.823 0.034 0.000 1.081 221 V HN 0.355 nan 8.190 nan 0.000 0.432 222 N N 5.273 123.976 118.700 0.005 0.000 2.425 222 N HA 0.375 5.115 4.740 -0.000 0.000 0.268 222 N C 0.623 176.137 175.510 0.006 0.000 0.991 222 N CA -0.582 52.463 53.050 -0.008 0.000 0.931 222 N CB 1.652 40.127 38.487 -0.020 0.000 1.130 222 N HN 0.619 nan 8.380 nan 0.000 0.493 223 R N 1.068 121.575 120.500 0.013 0.000 2.280 223 R HA -0.029 4.311 4.340 -0.000 0.000 0.207 223 R C 1.324 177.646 176.300 0.036 0.000 1.043 223 R CA 0.755 56.876 56.100 0.035 0.000 1.006 223 R CB -0.605 29.739 30.300 0.073 0.000 0.885 223 R HN 0.670 nan 8.270 nan 0.000 0.467 224 T N -2.695 111.871 114.554 0.020 0.000 3.160 224 T HA 0.021 4.371 4.350 -0.000 0.000 0.257 224 T C 1.435 176.147 174.700 0.020 0.000 1.147 224 T CA 0.545 62.657 62.100 0.020 0.000 1.064 224 T CB 0.212 69.085 68.868 0.009 0.000 0.949 224 T HN 0.281 nan 8.240 nan 0.000 0.526 225 Q N -0.160 119.653 119.800 0.021 0.000 2.620 225 Q HA 0.313 4.653 4.340 -0.000 0.000 0.232 225 Q C 0.395 176.411 176.000 0.027 0.000 0.836 225 Q CA 0.064 55.879 55.803 0.021 0.000 0.938 225 Q CB 0.657 29.405 28.738 0.017 0.000 1.242 225 Q HN 0.468 nan 8.270 nan 0.000 0.624 226 Q N -0.289 119.529 119.800 0.030 0.000 2.484 226 Q HA 0.290 4.630 4.340 -0.000 0.000 0.285 226 Q C -0.032 175.992 176.000 0.041 0.000 1.097 226 Q CA -0.322 55.504 55.803 0.038 0.000 0.802 226 Q CB 2.254 31.015 28.738 0.039 0.000 1.444 226 Q HN 0.052 nan 8.270 nan 0.000 0.429 227 E N 0.046 120.278 120.200 0.053 0.000 2.127 227 E HA 0.083 4.433 4.350 -0.000 0.000 0.191 227 E C 0.018 176.650 176.600 0.052 0.000 0.964 227 E CA 0.563 56.989 56.400 0.044 0.000 0.832 227 E CB 0.620 30.366 29.700 0.077 0.000 0.790 227 E HN 0.329 nan 8.360 nan 0.000 0.465 228 I N 2.403 123.027 120.570 0.091 0.000 2.404 228 I HA 0.281 4.451 4.170 -0.000 0.000 0.293 228 I C -2.304 173.865 176.117 0.087 0.000 0.992 228 I CA -3.076 58.298 61.300 0.123 0.000 1.149 228 I CB 0.813 38.900 38.000 0.146 0.000 1.315 228 I HN -0.184 nan 8.210 nan 0.000 0.446 229 P HA 0.111 nan 4.420 nan 0.000 0.270 229 P C -0.656 176.673 177.300 0.048 0.000 1.223 229 P CA -0.205 62.931 63.100 0.061 0.000 0.785 229 P CB 0.456 32.194 31.700 0.063 0.000 0.923 230 N N 0.447 119.169 118.700 0.036 0.000 2.498 230 N HA 0.230 4.970 4.740 -0.000 0.000 0.287 230 N C 0.941 176.464 175.510 0.022 0.000 1.097 230 N CA -0.395 52.672 53.050 0.028 0.000 0.973 230 N CB 1.113 39.615 38.487 0.024 0.000 1.153 230 N HN 0.346 nan 8.380 nan 0.000 0.472 231 A N 1.254 124.085 122.820 0.017 0.000 2.067 231 A HA -0.168 4.151 4.320 -0.000 0.000 0.219 231 A C 1.889 179.478 177.584 0.008 0.000 1.158 231 A CA 1.082 53.125 52.037 0.011 0.000 0.661 231 A CB -0.449 18.554 19.000 0.006 0.000 0.801 231 A HN 0.845 nan 8.150 nan 0.000 0.452 232 E N -0.642 119.564 120.200 0.010 0.000 2.058 232 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 232 E C 1.434 178.037 176.600 0.006 0.000 0.997 232 E CA 1.808 58.212 56.400 0.007 0.000 0.801 232 E CB -0.587 29.118 29.700 0.008 0.000 0.746 232 E HN 0.351 nan 8.360 nan 0.000 0.450 233 T N -1.001 113.559 114.554 0.009 0.000 3.174 233 T HA 0.287 4.637 4.350 -0.000 0.000 0.269 233 T C 1.362 176.071 174.700 0.014 0.000 1.017 233 T CA -0.324 61.782 62.100 0.010 0.000 0.899 233 T CB -0.190 68.686 68.868 0.013 0.000 1.077 233 T HN 0.118 nan 8.240 nan 0.000 0.552 234 M N 0.242 119.849 119.600 0.012 0.000 2.159 234 M HA -0.001 4.479 4.480 -0.000 0.000 0.263 234 M C 2.129 178.435 176.300 0.010 0.000 1.063 234 M CA 1.700 57.009 55.300 0.014 0.000 1.110 234 M CB 0.005 32.611 32.600 0.011 0.000 1.374 234 M HN 0.174 nan 8.290 nan 0.000 0.411 235 K N -0.728 119.674 120.400 0.003 0.000 2.186 235 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 235 K C 1.960 178.558 176.600 -0.003 0.000 1.052 235 K CA 0.654 56.939 56.287 -0.004 0.000 0.965 235 K CB -0.021 32.472 32.500 -0.011 0.000 0.746 235 K HN 0.363 nan 8.250 nan 0.000 0.457 236 Q N 0.201 119.999 119.800 -0.003 0.000 2.224 236 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 236 Q C 1.263 177.268 176.000 0.008 0.000 0.970 236 Q CA 1.293 57.088 55.803 -0.013 0.000 0.865 236 Q CB 0.260 28.988 28.738 -0.017 0.000 0.922 236 Q HN 0.255 nan 8.270 nan 0.000 0.445 237 T N 0.048 114.624 114.554 0.038 0.000 2.937 237 T HA -0.092 4.258 4.350 -0.000 0.000 0.260 237 T C 1.456 176.206 174.700 0.083 0.000 1.051 237 T CA 0.820 62.970 62.100 0.083 0.000 1.141 237 T CB -0.022 68.884 68.868 0.064 0.000 0.879 237 T HN 0.366 nan 8.240 nan 0.000 0.459 238 E N 1.210 121.436 120.200 0.043 0.000 2.049 238 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 238 E C 2.244 178.866 176.600 0.036 0.000 1.007 238 E CA 1.364 57.781 56.400 0.029 0.000 0.809 238 E CB -0.134 29.571 29.700 0.007 0.000 0.749 238 E HN 0.266 nan 8.360 nan 0.000 0.450 239 S N -0.529 115.187 115.700 0.026 0.000 2.419 239 S HA -0.178 4.292 4.470 -0.000 0.000 0.235 239 S C 1.592 176.233 174.600 0.068 0.000 1.019 239 S CA 0.894 59.105 58.200 0.018 0.000 0.982 239 S CB -0.356 62.834 63.200 -0.017 0.000 0.789 239 S HN 0.364 nan 8.310 nan 0.000 0.490 240 H N 1.442 120.504 119.070 -0.013 0.000 2.307 240 H HA 0.180 4.736 4.556 -0.000 0.000 0.303 240 H C 2.293 177.614 175.328 -0.013 0.000 1.073 240 H CA 1.523 57.564 56.048 -0.012 0.000 1.338 240 H CB -0.751 29.006 29.762 -0.007 0.000 1.389 240 H HN 0.348 nan 8.280 nan 0.000 0.503 241 A N 0.054 122.933 122.820 0.099 0.000 1.969 241 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 241 A C 2.841 180.434 177.584 0.015 0.000 1.169 241 A CA 1.364 53.407 52.037 0.009 0.000 0.635 241 A CB -0.817 18.184 19.000 0.001 0.000 0.810 241 A HN 0.268 nan 8.150 nan 0.000 0.445 242 V N 0.056 119.985 119.914 0.026 0.000 2.287 242 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 242 V C 2.514 178.615 176.094 0.012 0.000 1.053 242 V CA 2.511 64.817 62.300 0.009 0.000 1.027 242 V CB -0.650 31.172 31.823 -0.002 0.000 0.646 242 V HN 0.614 nan 8.190 nan 0.000 0.447 243 K N -0.358 120.061 120.400 0.033 0.000 2.074 243 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 243 K C 1.876 178.488 176.600 0.020 0.000 1.048 243 K CA 1.883 58.190 56.287 0.033 0.000 0.926 243 K CB -0.349 32.191 32.500 0.067 0.000 0.713 243 K HN 0.425 nan 8.250 nan 0.000 0.444 244 I N -0.570 120.008 120.570 0.014 0.000 2.202 244 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 244 I C 2.147 178.254 176.117 -0.016 0.000 1.091 244 I CA 0.797 62.090 61.300 -0.012 0.000 1.368 244 I CB -0.217 37.757 38.000 -0.044 0.000 1.058 244 I HN 0.014 nan 8.210 nan 0.000 0.410 245 V N 0.171 120.078 119.914 -0.012 0.000 2.427 245 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 245 V C 2.363 178.451 176.094 -0.010 0.000 1.051 245 V CA 1.636 63.929 62.300 -0.011 0.000 1.048 245 V CB 0.117 31.937 31.823 -0.005 0.000 0.666 245 V HN 0.222 nan 8.190 nan 0.000 0.456 246 V N -0.004 119.906 119.914 -0.008 0.000 2.358 246 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 246 V C 2.508 178.596 176.094 -0.010 0.000 1.047 246 V CA 2.241 64.536 62.300 -0.008 0.000 1.035 246 V CB -0.654 31.164 31.823 -0.007 0.000 0.658 246 V HN 0.659 nan 8.190 nan 0.000 0.452 247 E N 0.986 121.180 120.200 -0.009 0.000 2.051 247 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 247 E C 2.132 178.722 176.600 -0.018 0.000 0.991 247 E CA 1.771 58.164 56.400 -0.012 0.000 0.799 247 E CB -0.550 29.144 29.700 -0.010 0.000 0.748 247 E HN 0.488 nan 8.360 nan 0.000 0.449 248 A N 0.871 123.678 122.820 -0.022 0.000 1.908 248 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 248 A C 2.468 180.036 177.584 -0.026 0.000 1.181 248 A CA 2.287 54.307 52.037 -0.028 0.000 0.627 248 A CB -1.123 17.859 19.000 -0.031 0.000 0.818 248 A HN 0.402 nan 8.150 nan 0.000 0.445 249 A N -0.406 122.402 122.820 -0.020 0.000 1.883 249 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 249 A C 2.214 179.786 177.584 -0.020 0.000 1.186 249 A CA 1.804 53.829 52.037 -0.021 0.000 0.624 249 A CB -0.538 18.451 19.000 -0.018 0.000 0.822 249 A HN 0.532 nan 8.150 nan 0.000 0.444 250 R N -0.885 119.605 120.500 -0.016 0.000 2.113 250 R HA -0.176 4.164 4.340 -0.000 0.000 0.244 250 R C 2.432 178.722 176.300 -0.016 0.000 1.142 250 R CA 2.105 58.197 56.100 -0.014 0.000 0.953 250 R CB -0.262 30.031 30.300 -0.011 0.000 0.860 250 R HN 0.509 nan 8.270 nan 0.000 0.438 251 R N -0.172 120.317 120.500 -0.019 0.000 2.189 251 R HA -0.049 4.291 4.340 -0.000 0.000 0.223 251 R C 1.682 177.969 176.300 -0.021 0.000 1.092 251 R CA 0.860 56.947 56.100 -0.021 0.000 0.989 251 R CB 0.032 30.315 30.300 -0.029 0.000 0.876 251 R HN 0.231 nan 8.270 nan 0.000 0.457 252 L N 0.260 121.470 121.223 -0.023 0.000 2.607 252 L HA 0.154 4.494 4.340 -0.000 0.000 0.228 252 L C 0.453 177.311 176.870 -0.020 0.000 1.123 252 L CA -0.221 54.606 54.840 -0.022 0.000 0.890 252 L CB 0.127 42.170 42.059 -0.026 0.000 1.103 252 L HN 0.049 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.212 121.223 -0.019 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502