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 2i6r_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQQLINSLFM EAFANPWLAE QEDQARLDLA QLVAEGDRLA FSTDSYVIDP DATA SEQUENCE LFFPGGNIGK LAICGTANDV AVSGAIPRYL SCGFILEEGL PMETLKAVVT DATA SEQUENCE SMAETARTAG IAIVTGDTKV VQRGAADKLF INTAGMGAIP TNIHWGAQTL DATA SEQUENCE TAGDILLVSG TLGDHGATIL NLREQLGLXG ELVSDCAVLT PLIQTLRDIP DATA SEQUENCE GVKALRDATR GGVNAVVHEF AAACGCGIEI SESALPVKPA VRGVCELLGL DATA SEQUENCE DALNFANEGK LVIAVERNAA EQVLAALHSH PLGKDAALIG EVVERKGVRL DATA SEQUENCE AGLYGVKRTL DLPHAEPLPR IC 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.254 176.300 -0.076 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 Q N 1.002 120.763 119.800 -0.064 0.000 2.135 2 Q HA -0.101 4.239 4.340 -0.001 0.000 0.204 2 Q C 1.685 177.620 176.000 -0.109 0.000 0.981 2 Q CA 2.755 58.511 55.803 -0.078 0.000 0.856 2 Q CB -0.160 28.553 28.738 -0.042 0.000 0.902 2 Q HN 0.753 nan 8.270 nan 0.000 0.425 3 Q N -0.809 118.941 119.800 -0.084 0.000 2.224 3 Q HA -0.112 4.228 4.340 -0.001 0.000 0.203 3 Q C 1.819 177.749 176.000 -0.117 0.000 0.970 3 Q CA 1.032 56.784 55.803 -0.085 0.000 0.865 3 Q CB -0.041 28.664 28.738 -0.055 0.000 0.922 3 Q HN 0.332 nan 8.270 nan 0.000 0.445 4 L N -0.044 121.104 121.223 -0.125 0.000 2.072 4 L HA -0.096 4.243 4.340 -0.001 0.000 0.205 4 L C 1.768 178.498 176.870 -0.233 0.000 1.079 4 L CA 1.373 56.128 54.840 -0.142 0.000 0.752 4 L CB -0.124 41.869 42.059 -0.109 0.000 0.906 4 L HN 0.134 nan 8.230 nan 0.000 0.436 5 I N -0.156 120.233 120.570 -0.302 0.000 2.202 5 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 5 I C 2.242 177.837 176.117 -0.869 0.000 1.091 5 I CA 1.150 62.112 61.300 -0.562 0.000 1.368 5 I CB -0.566 37.150 38.000 -0.473 0.000 1.058 5 I HN 0.316 nan 8.210 nan 0.000 0.410 6 N N -0.395 117.999 118.700 -0.510 0.000 2.244 6 N HA -0.161 4.578 4.740 -0.001 0.000 0.183 6 N C 2.077 177.450 175.510 -0.228 0.000 1.016 6 N CA 1.380 54.218 53.050 -0.354 0.000 0.866 6 N CB -0.179 38.227 38.487 -0.136 0.000 0.980 6 N HN 0.288 nan 8.380 nan 0.000 0.430 7 S N 1.204 116.784 115.700 -0.200 0.000 2.365 7 S HA -0.140 4.329 4.470 -0.001 0.000 0.225 7 S C 1.960 176.481 174.600 -0.130 0.000 1.039 7 S CA 0.901 59.024 58.200 -0.127 0.000 1.033 7 S CB -0.345 62.788 63.200 -0.112 0.000 0.887 7 S HN 0.236 nan 8.310 nan 0.000 0.447 8 L N 1.054 122.152 121.223 -0.210 0.000 1.989 8 L HA 0.013 4.352 4.340 -0.001 0.000 0.211 8 L C 2.063 178.905 176.870 -0.047 0.000 1.071 8 L CA 2.017 56.769 54.840 -0.146 0.000 0.749 8 L CB -1.163 40.789 42.059 -0.178 0.000 0.890 8 L HN 0.536 nan 8.230 nan 0.000 0.431 9 F N -1.663 118.138 119.950 -0.248 0.000 2.113 9 F HA -0.257 4.269 4.527 -0.001 0.000 0.297 9 F C 2.410 178.070 175.800 -0.233 0.000 1.103 9 F CA 0.503 58.290 58.000 -0.355 0.000 1.248 9 F CB -0.374 38.600 39.000 -0.042 0.000 0.999 9 F HN 0.116 nan 8.300 nan 0.000 0.475 10 M N 0.427 120.111 119.600 0.140 0.000 2.108 10 M HA -0.228 4.251 4.480 -0.001 0.000 0.261 10 M C 2.030 178.365 176.300 0.059 0.000 1.066 10 M CA 1.596 56.971 55.300 0.126 0.000 1.107 10 M CB -1.353 31.302 32.600 0.091 0.000 1.356 10 M HN 0.202 nan 8.290 nan 0.000 0.406 11 E N 0.102 120.300 120.200 -0.003 0.000 2.106 11 E HA -0.093 4.256 4.350 -0.001 0.000 0.192 11 E C 1.965 178.541 176.600 -0.040 0.000 0.984 11 E CA 1.306 57.697 56.400 -0.016 0.000 0.806 11 E CB 0.093 29.774 29.700 -0.032 0.000 0.750 11 E HN 0.439 nan 8.360 nan 0.000 0.458 12 A N -0.139 122.591 122.820 -0.149 0.000 1.930 12 A HA -0.037 4.282 4.320 -0.001 0.000 0.215 12 A C 1.443 178.962 177.584 -0.108 0.000 1.176 12 A CA 0.774 52.671 52.037 -0.232 0.000 0.632 12 A CB -0.316 18.398 19.000 -0.477 0.000 0.819 12 A HN 0.329 nan 8.150 nan 0.000 0.445 13 F N 0.043 120.062 119.950 0.115 0.000 2.727 13 F HA 0.484 5.011 4.527 -0.001 0.000 0.302 13 F C 1.451 177.326 175.800 0.125 0.000 1.097 13 F CA -0.875 57.194 58.000 0.114 0.000 1.330 13 F CB -0.913 38.160 39.000 0.122 0.000 1.084 13 F HN 0.146 nan 8.300 nan 0.000 0.578 14 A N 2.474 125.437 122.820 0.238 0.000 2.589 14 A HA 0.117 4.436 4.320 -0.001 0.000 0.265 14 A C 0.281 177.981 177.584 0.194 0.000 0.973 14 A CA 0.941 53.086 52.037 0.179 0.000 0.902 14 A CB -1.365 17.699 19.000 0.106 0.000 0.846 14 A HN 0.694 nan 8.150 nan 0.000 0.489 15 N N 0.906 119.727 118.700 0.202 0.000 2.823 15 N HA 0.579 5.318 4.740 -0.001 0.000 0.251 15 N C -2.705 172.861 175.510 0.092 0.000 1.392 15 N CA -1.627 51.547 53.050 0.208 0.000 0.864 15 N CB 0.812 39.558 38.487 0.432 0.000 1.481 15 N HN 0.016 nan 8.380 nan 0.000 0.508 16 P HA -0.098 nan 4.420 nan 0.000 0.218 16 P C 0.416 177.529 177.300 -0.312 0.000 1.146 16 P CA 1.268 64.157 63.100 -0.352 0.000 0.813 16 P CB 0.027 31.305 31.700 -0.705 0.000 0.778 17 W N -1.164 120.161 121.300 0.042 0.000 2.436 17 W HA 0.071 4.731 4.660 -0.000 0.000 0.284 17 W C 1.930 178.466 176.519 0.028 0.000 1.225 17 W CA 0.542 57.896 57.345 0.015 0.000 1.271 17 W CB -0.943 28.510 29.460 -0.011 0.000 1.114 17 W HN 0.008 nan 8.180 nan 0.000 0.559 18 L N 0.291 121.673 121.223 0.266 0.000 2.095 18 L HA 0.100 4.439 4.340 -0.001 0.000 0.204 18 L C 1.538 178.483 176.870 0.124 0.000 1.080 18 L CA 0.205 55.163 54.840 0.196 0.000 0.759 18 L CB -1.024 41.172 42.059 0.228 0.000 0.914 18 L HN -0.289 nan 8.230 nan 0.000 0.439 19 A N 0.295 123.167 122.820 0.086 0.000 2.546 19 A HA 0.036 4.356 4.320 -0.001 0.000 0.243 19 A C 0.784 178.385 177.584 0.030 0.000 1.063 19 A CA 0.049 52.114 52.037 0.046 0.000 0.757 19 A CB 0.053 19.061 19.000 0.014 0.000 0.991 19 A HN 0.508 nan 8.150 nan 0.000 0.503 20 E N -1.012 119.206 120.200 0.029 0.000 3.370 20 E HA -0.238 4.111 4.350 -0.001 0.000 0.291 20 E C 0.351 176.970 176.600 0.031 0.000 0.916 20 E CA 1.636 58.049 56.400 0.022 0.000 0.981 20 E CB -1.644 28.059 29.700 0.005 0.000 1.498 20 E HN 0.881 nan 8.360 nan 0.000 0.452 21 Q N 0.249 120.079 119.800 0.050 0.000 2.337 21 Q HA 0.095 4.434 4.340 -0.001 0.000 0.270 21 Q C 0.548 176.578 176.000 0.050 0.000 1.002 21 Q CA 0.403 56.241 55.803 0.059 0.000 0.888 21 Q CB 0.679 29.469 28.738 0.086 0.000 1.222 21 Q HN 0.280 nan 8.270 nan 0.000 0.400 22 E N 2.415 122.641 120.200 0.043 0.000 3.277 22 E HA 0.002 4.351 4.350 -0.001 0.000 0.426 22 E C 0.281 176.907 176.600 0.043 0.000 0.326 22 E CA -0.195 56.227 56.400 0.037 0.000 2.454 22 E CB 0.286 30.002 29.700 0.027 0.000 2.219 22 E HN 0.653 nan 8.360 nan 0.000 0.459 23 D N 0.310 120.731 120.400 0.036 0.000 2.349 23 D HA -0.024 4.615 4.640 -0.001 0.000 0.215 23 D C 0.118 176.441 176.300 0.038 0.000 1.016 23 D CA 0.481 54.504 54.000 0.038 0.000 0.870 23 D CB 0.512 41.330 40.800 0.030 0.000 0.917 23 D HN 0.160 nan 8.370 nan 0.000 0.524 24 Q N -0.199 119.622 119.800 0.035 0.000 2.482 24 Q HA 0.551 4.890 4.340 -0.001 0.000 0.286 24 Q C -1.483 174.536 176.000 0.031 0.000 1.007 24 Q CA -1.033 54.785 55.803 0.026 0.000 0.801 24 Q CB 1.314 30.056 28.738 0.008 0.000 1.455 24 Q HN -0.163 nan 8.270 nan 0.000 0.398 25 A N 1.622 124.452 122.820 0.017 0.000 2.371 25 A HA 0.651 4.970 4.320 -0.001 0.000 0.257 25 A C -0.378 177.204 177.584 -0.003 0.000 1.089 25 A CA -0.467 51.583 52.037 0.022 0.000 0.794 25 A CB 0.323 19.299 19.000 -0.040 0.000 1.029 25 A HN 0.578 nan 8.150 nan 0.000 0.488 26 R N 1.693 122.224 120.500 0.050 0.000 2.371 26 R HA 0.458 4.798 4.340 -0.001 0.000 0.312 26 R C -1.459 174.878 176.300 0.062 0.000 0.980 26 R CA -0.212 55.906 56.100 0.030 0.000 0.867 26 R CB 1.069 31.392 30.300 0.038 0.000 1.163 26 R HN 0.653 nan 8.270 nan 0.000 0.492 27 L N 1.535 122.720 121.223 -0.064 0.000 2.309 27 L HA 0.337 4.677 4.340 -0.001 0.000 0.282 27 L C 0.381 177.255 176.870 0.007 0.000 1.036 27 L CA -0.868 53.898 54.840 -0.124 0.000 0.806 27 L CB 1.395 43.138 42.059 -0.527 0.000 1.220 27 L HN 0.469 nan 8.230 nan 0.000 0.429 28 D N 2.260 122.730 120.400 0.117 0.000 2.382 28 D HA -0.019 4.621 4.640 -0.001 0.000 0.259 28 D C 0.546 176.899 176.300 0.090 0.000 1.224 28 D CA -0.249 53.819 54.000 0.113 0.000 0.894 28 D CB 1.322 42.217 40.800 0.157 0.000 1.127 28 D HN 0.371 nan 8.370 nan 0.000 0.487 29 L N 5.238 126.490 121.223 0.049 0.000 2.179 29 L HA 0.024 4.364 4.340 -0.001 0.000 0.208 29 L C 2.436 179.328 176.870 0.036 0.000 1.096 29 L CA 1.236 56.096 54.840 0.033 0.000 0.779 29 L CB -1.046 41.019 42.059 0.010 0.000 0.922 29 L HN 0.612 nan 8.230 nan 0.000 0.443 30 A N -1.128 121.715 122.820 0.038 0.000 1.908 30 A HA -0.276 4.043 4.320 -0.001 0.000 0.218 30 A C 2.184 179.791 177.584 0.038 0.000 1.181 30 A CA 1.797 53.854 52.037 0.032 0.000 0.627 30 A CB -0.442 18.576 19.000 0.030 0.000 0.818 30 A HN 0.554 nan 8.150 nan 0.000 0.445 31 Q N -0.631 119.205 119.800 0.060 0.000 2.084 31 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 31 Q C 2.127 178.152 176.000 0.043 0.000 0.978 31 Q CA 1.483 57.322 55.803 0.061 0.000 0.844 31 Q CB -0.318 28.480 28.738 0.100 0.000 0.898 31 Q HN 0.699 nan 8.270 nan 0.000 0.426 32 L N -0.432 120.823 121.223 0.053 0.000 2.017 32 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 32 L C 2.398 179.273 176.870 0.007 0.000 1.073 32 L CA 0.747 55.605 54.840 0.031 0.000 0.745 32 L CB -0.516 41.572 42.059 0.048 0.000 0.894 32 L HN 0.114 nan 8.230 nan 0.000 0.432 33 V N -0.080 119.839 119.914 0.009 0.000 2.594 33 V HA -0.229 3.890 4.120 -0.001 0.000 0.253 33 V C 2.500 178.590 176.094 -0.006 0.000 1.069 33 V CA 1.699 63.998 62.300 -0.002 0.000 1.082 33 V CB -0.083 31.741 31.823 0.001 0.000 0.680 33 V HN 0.451 nan 8.190 nan 0.000 0.469 34 A N -1.376 121.444 122.820 -0.000 0.000 2.119 34 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 34 A C 2.181 179.756 177.584 -0.015 0.000 1.153 34 A CA 1.537 53.572 52.037 -0.004 0.000 0.692 34 A CB -0.312 18.691 19.000 0.005 0.000 0.799 34 A HN 0.660 nan 8.150 nan 0.000 0.458 35 E N -1.371 118.817 120.200 -0.019 0.000 2.276 35 E HA 0.291 4.640 4.350 -0.001 0.000 0.193 35 E C 0.761 177.329 176.600 -0.052 0.000 0.983 35 E CA 0.497 56.876 56.400 -0.035 0.000 0.861 35 E CB 0.379 30.056 29.700 -0.037 0.000 0.817 35 E HN 0.535 nan 8.360 nan 0.000 0.485 36 G N 0.445 109.217 108.800 -0.046 0.000 2.523 36 G HA2 0.062 4.021 3.960 -0.001 0.000 0.291 36 G HA3 0.062 4.021 3.960 -0.001 0.000 0.291 36 G C -0.739 174.134 174.900 -0.044 0.000 1.450 36 G CA -0.064 44.999 45.100 -0.061 0.000 0.790 36 G HN 0.082 nan 8.290 nan 0.000 0.496 37 D N -1.099 119.272 120.400 -0.048 0.000 2.346 37 D HA 0.087 4.726 4.640 -0.001 0.000 0.206 37 D C 0.825 177.113 176.300 -0.020 0.000 1.001 37 D CA 0.359 54.343 54.000 -0.027 0.000 0.871 37 D CB 0.480 41.270 40.800 -0.017 0.000 0.943 37 D HN 0.344 nan 8.370 nan 0.000 0.518 38 R N -0.332 120.150 120.500 -0.030 0.000 2.670 38 R HA 0.563 4.902 4.340 -0.001 0.000 0.289 38 R C -1.350 174.941 176.300 -0.015 0.000 0.965 38 R CA -1.014 55.076 56.100 -0.016 0.000 0.899 38 R CB 2.237 32.530 30.300 -0.011 0.000 1.173 38 R HN -0.015 nan 8.270 nan 0.000 0.456 39 L N 2.036 123.260 121.223 0.002 0.000 2.272 39 L HA 0.569 4.908 4.340 -0.001 0.000 0.289 39 L C -0.576 176.326 176.870 0.054 0.000 1.032 39 L CA -0.117 54.731 54.840 0.014 0.000 0.810 39 L CB 1.441 43.498 42.059 -0.003 0.000 1.205 39 L HN 0.817 nan 8.230 nan 0.000 0.422 40 A N 4.960 127.816 122.820 0.060 0.000 2.366 40 A HA 0.547 4.867 4.320 -0.001 0.000 0.272 40 A C -1.069 176.632 177.584 0.195 0.000 1.135 40 A CA -0.176 51.918 52.037 0.095 0.000 0.804 40 A CB -0.026 19.005 19.000 0.051 0.000 1.064 40 A HN 0.616 nan 8.150 nan 0.000 0.499 41 F N 2.324 122.271 119.950 -0.004 0.000 2.562 41 F HA 0.641 5.168 4.527 -0.001 0.000 0.319 41 F C -0.320 175.477 175.800 -0.006 0.000 1.154 41 F CA -0.539 57.457 58.000 -0.006 0.000 0.931 41 F CB 1.825 40.822 39.000 -0.005 0.000 1.198 41 F HN 0.533 nan 8.300 nan 0.000 0.444 42 S N 3.567 119.042 115.700 -0.376 0.000 2.588 42 S HA 0.834 5.303 4.470 -0.001 0.000 0.275 42 S C -1.247 173.084 174.600 -0.448 0.000 1.130 42 S CA -0.341 57.618 58.200 -0.402 0.000 0.855 42 S CB 1.979 65.085 63.200 -0.156 0.000 1.116 42 S HN 0.894 nan 8.310 nan 0.000 0.472 43 T N 1.609 115.953 114.554 -0.349 0.000 2.894 43 T HA 0.596 4.945 4.350 -0.001 0.000 0.309 43 T C -2.389 172.197 174.700 -0.190 0.000 1.208 43 T CA -0.492 61.462 62.100 -0.243 0.000 1.016 43 T CB 1.524 70.233 68.868 -0.265 0.000 1.192 43 T HN 0.588 nan 8.240 nan 0.000 0.491 44 D N 1.376 121.679 120.400 -0.162 0.000 2.837 44 D HA 0.445 5.085 4.640 -0.001 0.000 0.220 44 D C -0.977 175.083 176.300 -0.400 0.000 1.236 44 D CA -0.372 53.438 54.000 -0.316 0.000 0.838 44 D CB 2.660 43.229 40.800 -0.386 0.000 1.647 44 D HN 0.475 nan 8.370 nan 0.000 0.486 45 S N 0.798 116.197 115.700 -0.502 0.000 2.608 45 S HA 0.596 5.066 4.470 -0.001 0.000 0.291 45 S C -0.960 173.206 174.600 -0.723 0.000 1.146 45 S CA -0.498 57.457 58.200 -0.409 0.000 1.043 45 S CB 0.844 63.890 63.200 -0.257 0.000 1.037 45 S HN 0.256 nan 8.310 nan 0.000 0.520 46 Y N 0.293 120.539 120.300 -0.090 0.000 2.338 46 Y HA 0.440 4.990 4.550 -0.001 0.000 0.333 46 Y C 0.460 176.355 175.900 -0.010 0.000 0.968 46 Y CA -0.982 57.084 58.100 -0.056 0.000 1.123 46 Y CB 1.409 39.847 38.460 -0.038 0.000 1.165 46 Y HN 0.411 nan 8.280 nan 0.000 0.452 47 V N 1.209 121.159 119.914 0.060 0.000 2.991 47 V HA 0.400 4.520 4.120 -0.001 0.000 0.355 47 V C 0.169 176.343 176.094 0.134 0.000 1.384 47 V CA -0.494 61.847 62.300 0.068 0.000 1.171 47 V CB -0.412 31.251 31.823 -0.268 0.000 1.190 47 V HN 0.750 nan 8.190 nan 0.000 0.540 48 I N 2.357 123.013 120.570 0.144 0.000 2.775 48 I HA 0.281 4.450 4.170 -0.001 0.000 0.290 48 I C -0.131 176.058 176.117 0.120 0.000 1.203 48 I CA 0.773 62.129 61.300 0.094 0.000 1.433 48 I CB 0.813 38.853 38.000 0.068 0.000 1.354 48 I HN 0.606 nan 8.210 nan 0.000 0.579 49 D N 8.968 129.412 120.400 0.073 0.000 2.863 49 D HA 0.494 5.133 4.640 -0.001 0.000 0.245 49 D C -2.645 173.687 176.300 0.052 0.000 1.211 49 D CA -1.634 52.421 54.000 0.093 0.000 0.888 49 D CB 2.028 42.883 40.800 0.092 0.000 1.483 49 D HN 0.122 nan 8.370 nan 0.000 0.533 50 P HA 0.166 nan 4.420 nan 0.000 0.277 50 P C 0.842 178.293 177.300 0.251 0.000 1.271 50 P CA -0.503 62.703 63.100 0.176 0.000 0.795 50 P CB 1.267 33.084 31.700 0.194 0.000 1.101 51 L N -1.368 120.002 121.223 0.246 0.000 2.217 51 L HA 0.044 4.383 4.340 -0.001 0.000 0.211 51 L C 0.675 177.501 176.870 -0.074 0.000 1.107 51 L CA 1.217 56.139 54.840 0.137 0.000 0.783 51 L CB -0.515 41.623 42.059 0.130 0.000 0.919 51 L HN 0.212 nan 8.230 nan 0.000 0.442 52 F N -0.269 119.783 119.950 0.171 0.000 2.495 52 F HA 0.550 5.076 4.527 -0.001 0.000 0.327 52 F C -0.130 175.748 175.800 0.130 0.000 1.103 52 F CA -1.237 56.769 58.000 0.010 0.000 0.949 52 F CB 1.709 40.688 39.000 -0.035 0.000 1.142 52 F HN -0.194 nan 8.300 nan 0.000 0.457 53 F N -0.015 120.034 119.950 0.164 0.000 2.711 53 F HA 0.778 5.304 4.527 -0.001 0.000 0.313 53 F C -3.236 172.609 175.800 0.075 0.000 1.141 53 F CA -3.370 54.682 58.000 0.086 0.000 0.941 53 F CB 0.303 39.320 39.000 0.029 0.000 1.349 53 F HN 0.066 nan 8.300 nan 0.000 0.464 54 P HA 0.312 nan 4.420 nan 0.000 0.266 54 P C 0.592 177.988 177.300 0.160 0.000 1.215 54 P CA 1.382 64.564 63.100 0.136 0.000 0.763 54 P CB 0.621 32.394 31.700 0.122 0.000 0.806 55 G N 1.797 110.613 108.800 0.027 0.000 2.175 55 G HA2 0.100 4.059 3.960 -0.001 0.000 0.244 55 G HA3 0.100 4.059 3.960 -0.001 0.000 0.244 55 G C 0.322 175.175 174.900 -0.078 0.000 0.982 55 G CA -0.192 44.930 45.100 0.036 0.000 0.641 55 G HN 1.003 nan 8.290 nan 0.000 0.527 56 G N -0.737 107.800 108.800 -0.438 0.000 2.327 56 G HA2 0.682 4.641 3.960 -0.001 0.000 0.291 56 G HA3 0.682 4.641 3.960 -0.001 0.000 0.291 56 G C -1.111 172.998 174.900 -1.317 0.000 1.290 56 G CA 0.398 45.114 45.100 -0.640 0.000 0.857 56 G HN 1.792 nan 8.290 nan 0.000 0.520 57 N N -1.950 116.238 118.700 -0.854 0.000 2.934 57 N HA 0.484 5.224 4.740 -0.001 0.000 0.253 57 N C 0.837 176.210 175.510 -0.229 0.000 1.466 57 N CA -0.471 52.129 53.050 -0.751 0.000 0.858 57 N CB 1.385 39.273 38.487 -1.000 0.000 1.459 57 N HN 0.656 nan 8.380 nan 0.000 0.532 58 I N -0.469 119.998 120.570 -0.171 0.000 2.335 58 I HA -0.098 4.071 4.170 -0.001 0.000 0.251 58 I C 1.707 177.748 176.117 -0.127 0.000 1.129 58 I CA 1.910 63.196 61.300 -0.023 0.000 1.402 58 I CB -0.399 37.619 38.000 0.030 0.000 1.069 58 I HN 0.833 nan 8.210 nan 0.000 0.424 59 G N 0.333 109.042 108.800 -0.151 0.000 2.394 59 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.214 59 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.214 59 G C 1.672 176.490 174.900 -0.136 0.000 1.176 59 G CA 0.753 45.794 45.100 -0.100 0.000 0.786 59 G HN 0.344 nan 8.290 nan 0.000 0.533 60 K N -0.275 120.048 120.400 -0.128 0.000 2.032 60 K HA -0.064 4.256 4.320 -0.001 0.000 0.209 60 K C 2.412 178.924 176.600 -0.146 0.000 1.048 60 K CA 1.248 57.470 56.287 -0.108 0.000 0.927 60 K CB -0.330 32.115 32.500 -0.091 0.000 0.712 60 K HN 0.196 nan 8.250 nan 0.000 0.441 61 L N 1.233 122.370 121.223 -0.143 0.000 2.013 61 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 61 L C 2.257 178.777 176.870 -0.583 0.000 1.073 61 L CA 2.320 57.041 54.840 -0.199 0.000 0.753 61 L CB -0.946 41.087 42.059 -0.043 0.000 0.890 61 L HN 0.295 nan 8.230 nan 0.000 0.432 62 A N -0.755 121.588 122.820 -0.796 0.000 2.024 62 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 62 A C 2.118 179.343 177.584 -0.598 0.000 1.164 62 A CA 1.863 53.177 52.037 -1.206 0.000 0.643 62 A CB -0.691 17.896 19.000 -0.688 0.000 0.806 62 A HN 0.486 nan 8.150 nan 0.000 0.451 63 I N -0.709 119.653 120.570 -0.347 0.000 2.339 63 I HA -0.149 4.021 4.170 -0.001 0.000 0.245 63 I C 2.577 178.609 176.117 -0.142 0.000 1.096 63 I CA 0.760 61.941 61.300 -0.197 0.000 1.408 63 I CB -1.734 36.184 38.000 -0.137 0.000 1.092 63 I HN 0.341 nan 8.210 nan 0.000 0.423 64 C N 1.351 120.569 119.300 -0.137 0.000 2.393 64 C HA -0.132 4.327 4.460 -0.001 0.000 0.276 64 C C 3.046 178.013 174.990 -0.039 0.000 1.215 64 C CA 1.211 60.185 59.018 -0.074 0.000 1.743 64 C CB -1.764 25.941 27.740 -0.058 0.000 2.044 64 C HN 0.650 nan 8.230 nan 0.000 0.464 65 G N -0.316 108.472 108.800 -0.020 0.000 2.418 65 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.217 65 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.217 65 G C 1.693 176.651 174.900 0.096 0.000 1.158 65 G CA 1.721 46.885 45.100 0.108 0.000 0.771 65 G HN 0.528 nan 8.290 nan 0.000 0.545 66 T N 1.375 115.986 114.554 0.095 0.000 2.851 66 T HA 0.172 4.521 4.350 -0.001 0.000 0.262 66 T C 2.850 177.550 174.700 -0.000 0.000 1.043 66 T CA 1.187 63.313 62.100 0.044 0.000 1.140 66 T CB -0.329 68.564 68.868 0.043 0.000 0.872 66 T HN 0.347 nan 8.240 nan 0.000 0.446 67 A N 2.656 125.465 122.820 -0.018 0.000 1.917 67 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 67 A C 2.214 179.793 177.584 -0.009 0.000 1.182 67 A CA 1.748 53.771 52.037 -0.023 0.000 0.633 67 A CB -0.678 18.300 19.000 -0.037 0.000 0.819 67 A HN 0.390 nan 8.150 nan 0.000 0.448 68 N N 0.445 119.143 118.700 -0.004 0.000 2.142 68 N HA -0.114 4.625 4.740 -0.001 0.000 0.186 68 N C 1.150 176.667 175.510 0.012 0.000 1.023 68 N CA 1.486 54.538 53.050 0.003 0.000 0.852 68 N CB -0.561 37.925 38.487 -0.001 0.000 0.998 68 N HN 0.421 nan 8.380 nan 0.000 0.424 69 D N 0.257 120.660 120.400 0.006 0.000 2.182 69 D HA -0.080 4.559 4.640 -0.001 0.000 0.201 69 D C 1.952 178.260 176.300 0.013 0.000 0.986 69 D CA 0.492 54.493 54.000 0.002 0.000 0.847 69 D CB -0.041 40.745 40.800 -0.023 0.000 0.942 69 D HN 0.051 nan 8.370 nan 0.000 0.467 70 V N 0.923 120.845 119.914 0.012 0.000 2.302 70 V HA -0.102 4.017 4.120 -0.001 0.000 0.243 70 V C 2.463 178.577 176.094 0.035 0.000 1.036 70 V CA 1.498 63.811 62.300 0.022 0.000 1.020 70 V CB -0.695 31.136 31.823 0.012 0.000 0.657 70 V HN 0.160 nan 8.190 nan 0.000 0.453 71 A N -0.511 122.328 122.820 0.032 0.000 2.024 71 A HA -0.156 4.164 4.320 -0.001 0.000 0.220 71 A C 2.330 179.988 177.584 0.124 0.000 1.164 71 A CA 1.751 53.819 52.037 0.051 0.000 0.643 71 A CB -0.594 18.425 19.000 0.031 0.000 0.806 71 A HN 0.326 nan 8.150 nan 0.000 0.451 72 V N 0.739 120.726 119.914 0.121 0.000 2.809 72 V HA -0.152 3.967 4.120 -0.001 0.000 0.256 72 V C 2.755 179.037 176.094 0.314 0.000 1.080 72 V CA 2.053 64.458 62.300 0.176 0.000 1.102 72 V CB -0.304 31.574 31.823 0.092 0.000 0.705 72 V HN 0.836 nan 8.190 nan 0.000 0.475 73 S N -0.484 115.346 115.700 0.217 0.000 2.522 73 S HA 0.179 4.648 4.470 -0.001 0.000 0.227 73 S C 1.624 176.263 174.600 0.065 0.000 0.986 73 S CA 0.958 59.270 58.200 0.187 0.000 0.929 73 S CB 0.546 63.788 63.200 0.071 0.000 0.769 73 S HN 1.079 nan 8.310 nan 0.000 0.529 74 G N 0.294 109.135 108.800 0.070 0.000 2.184 74 G HA2 0.000 3.959 3.960 -0.001 0.000 0.206 74 G HA3 0.000 3.959 3.960 -0.001 0.000 0.206 74 G C 0.158 174.962 174.900 -0.161 0.000 0.995 74 G CA -0.172 44.780 45.100 -0.247 0.000 0.651 74 G HN 1.214 nan 8.290 nan 0.000 0.511 75 A N 0.237 123.009 122.820 -0.080 0.000 2.327 75 A HA 0.760 5.079 4.320 -0.001 0.000 0.283 75 A C 0.442 177.995 177.584 -0.052 0.000 1.127 75 A CA -0.392 51.599 52.037 -0.076 0.000 0.810 75 A CB 0.395 19.362 19.000 -0.055 0.000 1.066 75 A HN 0.723 nan 8.150 nan 0.000 0.492 76 I N 3.523 124.052 120.570 -0.068 0.000 2.421 76 I HA 0.147 4.317 4.170 -0.001 0.000 0.291 76 I C -1.985 174.076 176.117 -0.093 0.000 1.089 76 I CA -1.437 59.821 61.300 -0.070 0.000 1.354 76 I CB 0.854 38.809 38.000 -0.075 0.000 1.413 76 I HN 0.405 nan 8.210 nan 0.000 0.513 77 P HA 0.121 nan 4.420 nan 0.000 0.268 77 P C -0.052 177.137 177.300 -0.185 0.000 1.204 77 P CA -0.037 63.002 63.100 -0.102 0.000 0.768 77 P CB 0.970 32.629 31.700 -0.069 0.000 0.842 78 R N 1.759 122.085 120.500 -0.291 0.000 2.428 78 R HA 0.284 4.623 4.340 -0.001 0.000 0.193 78 R C -0.295 175.584 176.300 -0.702 0.000 0.852 78 R CA 0.437 56.180 56.100 -0.595 0.000 1.055 78 R CB 0.546 30.325 30.300 -0.867 0.000 1.343 78 R HN 0.453 nan 8.270 nan 0.000 0.655 79 Y N -0.036 120.156 120.300 -0.179 0.000 2.406 79 Y HA 0.539 5.088 4.550 -0.001 0.000 0.340 79 Y C -1.071 174.741 175.900 -0.146 0.000 0.975 79 Y CA -1.123 56.839 58.100 -0.231 0.000 1.056 79 Y CB 2.363 40.655 38.460 -0.279 0.000 1.210 79 Y HN -0.099 nan 8.280 nan 0.000 0.448 80 L N 2.893 124.123 121.223 0.013 0.000 2.388 80 L HA 0.777 5.117 4.340 -0.001 0.000 0.264 80 L C -0.768 176.067 176.870 -0.059 0.000 0.998 80 L CA -0.394 54.426 54.840 -0.033 0.000 0.817 80 L CB 2.132 44.136 42.059 -0.092 0.000 1.338 80 L HN 0.721 nan 8.230 nan 0.000 0.414 81 S N 2.047 117.720 115.700 -0.045 0.000 2.566 81 S HA 0.847 5.317 4.470 -0.001 0.000 0.298 81 S C -0.783 173.762 174.600 -0.092 0.000 1.083 81 S CA -0.588 57.583 58.200 -0.048 0.000 0.978 81 S CB 1.528 64.735 63.200 0.011 0.000 1.073 81 S HN 0.971 nan 8.310 nan 0.000 0.491 82 C N 0.082 119.317 119.300 -0.108 0.000 2.701 82 C HA 0.943 5.402 4.460 -0.001 0.000 0.336 82 C C 0.198 175.109 174.990 -0.131 0.000 1.123 82 C CA -0.325 58.577 59.018 -0.193 0.000 1.326 82 C CB 0.525 28.044 27.740 -0.369 0.000 1.833 82 C HN 1.256 nan 8.230 nan 0.000 0.473 83 G N 2.288 110.994 108.800 -0.157 0.000 2.422 83 G HA2 0.672 4.631 3.960 -0.001 0.000 0.317 83 G HA3 0.672 4.631 3.960 -0.001 0.000 0.317 83 G C -1.194 173.645 174.900 -0.102 0.000 1.210 83 G CA -0.309 44.781 45.100 -0.017 0.000 0.930 83 G HN 0.662 nan 8.290 nan 0.000 0.468 84 F N 1.484 121.512 119.950 0.130 0.000 2.421 84 F HA 0.523 5.050 4.527 -0.001 0.000 0.337 84 F C 0.570 176.466 175.800 0.160 0.000 1.105 84 F CA -0.606 57.485 58.000 0.150 0.000 1.049 84 F CB 2.047 41.165 39.000 0.197 0.000 1.139 84 F HN 0.152 nan 8.300 nan 0.000 0.479 85 I N 5.084 125.845 120.570 0.319 0.000 2.382 85 I HA 0.281 4.450 4.170 -0.001 0.000 0.286 85 I C -1.168 175.027 176.117 0.129 0.000 1.002 85 I CA -0.700 60.732 61.300 0.221 0.000 1.135 85 I CB 1.156 39.301 38.000 0.243 0.000 1.288 85 I HN 0.228 nan 8.210 nan 0.000 0.448 86 L N 6.064 127.350 121.223 0.105 0.000 2.334 86 L HA 0.424 4.764 4.340 -0.001 0.000 0.276 86 L C 0.168 177.027 176.870 -0.018 0.000 1.014 86 L CA -0.593 54.274 54.840 0.044 0.000 0.815 86 L CB 1.508 43.615 42.059 0.080 0.000 1.268 86 L HN 0.543 nan 8.230 nan 0.000 0.428 87 E N 2.562 122.727 120.200 -0.059 0.000 2.259 87 E HA 0.118 4.468 4.350 -0.001 0.000 0.281 87 E C -0.561 176.028 176.600 -0.019 0.000 1.027 87 E CA -0.657 55.713 56.400 -0.050 0.000 0.838 87 E CB 0.821 30.474 29.700 -0.077 0.000 1.066 87 E HN 0.415 nan 8.360 nan 0.000 0.401 88 E N 2.364 122.558 120.200 -0.011 0.000 2.653 88 E HA -0.084 4.266 4.350 -0.001 0.000 0.264 88 E C 0.711 177.306 176.600 -0.007 0.000 0.949 88 E CA 1.535 57.931 56.400 -0.007 0.000 0.953 88 E CB 0.601 30.298 29.700 -0.004 0.000 0.925 88 E HN 0.933 nan 8.360 nan 0.000 0.475 89 G N 2.575 111.370 108.800 -0.007 0.000 2.148 89 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.254 89 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.254 89 G C 0.210 175.109 174.900 -0.001 0.000 0.981 89 G CA 0.382 45.479 45.100 -0.005 0.000 0.670 89 G HN 0.439 nan 8.290 nan 0.000 0.528 90 L N 2.002 123.226 121.223 0.001 0.000 2.559 90 L HA 0.493 4.832 4.340 -0.001 0.000 0.274 90 L C -1.407 175.471 176.870 0.013 0.000 1.205 90 L CA -1.191 53.657 54.840 0.013 0.000 0.907 90 L CB 0.111 42.182 42.059 0.021 0.000 1.153 90 L HN 0.022 nan 8.230 nan 0.000 0.490 91 P HA 0.100 nan 4.420 nan 0.000 0.271 91 P C 0.639 177.948 177.300 0.015 0.000 1.216 91 P CA -0.329 62.778 63.100 0.011 0.000 0.771 91 P CB 0.595 32.300 31.700 0.009 0.000 0.864 92 M N 1.971 121.571 119.600 0.000 0.000 2.117 92 M HA -0.149 4.330 4.480 -0.001 0.000 0.262 92 M C 1.832 178.137 176.300 0.007 0.000 1.065 92 M CA 1.775 57.073 55.300 -0.004 0.000 1.114 92 M CB -1.165 31.423 32.600 -0.021 0.000 1.361 92 M HN 0.502 nan 8.290 nan 0.000 0.408 93 E N -0.807 119.393 120.200 0.000 0.000 2.130 93 E HA -0.185 4.164 4.350 -0.001 0.000 0.196 93 E C 1.651 178.260 176.600 0.016 0.000 0.998 93 E CA 1.961 58.359 56.400 -0.005 0.000 0.806 93 E CB -1.016 28.669 29.700 -0.024 0.000 0.738 93 E HN 0.414 nan 8.360 nan 0.000 0.459 94 T N 2.251 116.829 114.554 0.041 0.000 2.770 94 T HA -0.020 4.329 4.350 -0.001 0.000 0.263 94 T C 1.972 176.778 174.700 0.177 0.000 1.039 94 T CA 0.781 62.951 62.100 0.115 0.000 1.142 94 T CB -0.273 68.673 68.868 0.131 0.000 0.868 94 T HN 0.095 nan 8.240 nan 0.000 0.435 95 L N 0.678 121.970 121.223 0.115 0.000 2.042 95 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 95 L C 2.611 179.539 176.870 0.098 0.000 1.076 95 L CA 1.654 56.557 54.840 0.106 0.000 0.749 95 L CB -0.331 41.766 42.059 0.063 0.000 0.893 95 L HN 0.249 nan 8.230 nan 0.000 0.432 96 K N -0.442 120.000 120.400 0.071 0.000 2.057 96 K HA -0.177 4.142 4.320 -0.001 0.000 0.207 96 K C 2.003 178.652 176.600 0.082 0.000 1.049 96 K CA 1.471 57.788 56.287 0.050 0.000 0.931 96 K CB -0.094 32.418 32.500 0.021 0.000 0.714 96 K HN 0.391 nan 8.250 nan 0.000 0.440 97 A N 0.144 123.043 122.820 0.131 0.000 1.930 97 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 97 A C 2.189 179.935 177.584 0.270 0.000 1.175 97 A CA 1.357 53.514 52.037 0.199 0.000 0.627 97 A CB -0.501 18.621 19.000 0.203 0.000 0.815 97 A HN 0.137 nan 8.150 nan 0.000 0.443 98 V N -0.301 119.777 119.914 0.273 0.000 2.237 98 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 98 V C 2.579 178.758 176.094 0.142 0.000 1.046 98 V CA 2.123 64.514 62.300 0.152 0.000 1.007 98 V CB -0.971 30.940 31.823 0.147 0.000 0.638 98 V HN 0.358 nan 8.190 nan 0.000 0.445 99 V N -0.063 119.925 119.914 0.124 0.000 2.324 99 V HA -0.315 3.804 4.120 -0.001 0.000 0.250 99 V C 2.583 178.733 176.094 0.094 0.000 1.060 99 V CA 2.717 65.070 62.300 0.088 0.000 1.042 99 V CB -1.136 30.640 31.823 -0.078 0.000 0.650 99 V HN 0.635 nan 8.190 nan 0.000 0.450 100 T N -0.988 113.606 114.554 0.067 0.000 2.788 100 T HA -0.204 4.146 4.350 -0.001 0.000 0.268 100 T C 2.135 176.893 174.700 0.096 0.000 1.044 100 T CA 1.863 64.004 62.100 0.068 0.000 1.139 100 T CB -0.260 68.641 68.868 0.054 0.000 0.867 100 T HN 0.488 nan 8.240 nan 0.000 0.454 101 S N 0.322 116.083 115.700 0.102 0.000 2.371 101 S HA 0.008 4.477 4.470 -0.001 0.000 0.224 101 S C 2.130 176.775 174.600 0.075 0.000 1.029 101 S CA 0.868 59.113 58.200 0.075 0.000 0.978 101 S CB -0.341 62.889 63.200 0.050 0.000 0.833 101 S HN 0.386 nan 8.310 nan 0.000 0.466 102 M N 1.018 120.688 119.600 0.116 0.000 2.073 102 M HA -0.173 4.306 4.480 -0.001 0.000 0.258 102 M C 2.455 178.858 176.300 0.170 0.000 1.070 102 M CA 1.815 57.192 55.300 0.129 0.000 1.103 102 M CB -0.712 32.030 32.600 0.238 0.000 1.321 102 M HN 0.485 nan 8.290 nan 0.000 0.405 103 A N 0.560 123.564 122.820 0.308 0.000 1.865 103 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 103 A C 1.890 179.568 177.584 0.157 0.000 1.191 103 A CA 2.294 54.516 52.037 0.308 0.000 0.623 103 A CB -0.871 18.300 19.000 0.285 0.000 0.826 103 A HN 0.610 nan 8.150 nan 0.000 0.444 104 E N -0.238 120.029 120.200 0.112 0.000 2.077 104 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 104 E C 1.799 178.430 176.600 0.052 0.000 0.989 104 E CA 2.237 58.681 56.400 0.073 0.000 0.800 104 E CB -0.953 28.782 29.700 0.058 0.000 0.746 104 E HN 0.447 nan 8.360 nan 0.000 0.452 105 T N 0.573 115.151 114.554 0.039 0.000 2.652 105 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 105 T C 1.963 176.668 174.700 0.008 0.000 1.039 105 T CA 1.851 63.960 62.100 0.014 0.000 1.153 105 T CB -0.730 68.133 68.868 -0.009 0.000 0.863 105 T HN 0.422 nan 8.240 nan 0.000 0.428 106 A N 1.476 124.301 122.820 0.008 0.000 1.908 106 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 106 A C 2.332 179.925 177.584 0.016 0.000 1.181 106 A CA 1.883 53.916 52.037 -0.007 0.000 0.627 106 A CB -0.633 18.351 19.000 -0.026 0.000 0.818 106 A HN 0.403 nan 8.150 nan 0.000 0.445 107 R N -0.981 119.547 120.500 0.047 0.000 2.081 107 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 107 R C 2.126 178.449 176.300 0.039 0.000 1.131 107 R CA 1.937 58.071 56.100 0.057 0.000 0.960 107 R CB -0.468 29.877 30.300 0.075 0.000 0.856 107 R HN 0.527 nan 8.270 nan 0.000 0.436 108 T N -0.109 114.465 114.554 0.033 0.000 2.867 108 T HA -0.060 4.290 4.350 -0.001 0.000 0.268 108 T C 1.489 176.201 174.700 0.019 0.000 1.057 108 T CA 1.238 63.355 62.100 0.027 0.000 1.136 108 T CB -0.043 68.841 68.868 0.027 0.000 0.874 108 T HN 0.370 nan 8.240 nan 0.000 0.466 109 A N 0.414 123.239 122.820 0.009 0.000 2.251 109 A HA 0.532 4.852 4.320 -0.001 0.000 0.209 109 A C 1.794 179.368 177.584 -0.016 0.000 1.187 109 A CA 0.577 52.611 52.037 -0.004 0.000 0.823 109 A CB -0.755 18.235 19.000 -0.017 0.000 0.846 109 A HN 0.655 nan 8.150 nan 0.000 0.486 110 G N -0.386 108.411 108.800 -0.006 0.000 2.249 110 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.273 110 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.273 110 G C -0.030 174.837 174.900 -0.054 0.000 1.036 110 G CA 0.600 45.691 45.100 -0.014 0.000 0.824 110 G HN 0.516 nan 8.290 nan 0.000 0.504 111 I N 0.597 121.136 120.570 -0.053 0.000 2.377 111 I HA 0.610 4.780 4.170 -0.001 0.000 0.293 111 I C 0.637 176.717 176.117 -0.061 0.000 0.987 111 I CA -0.700 60.542 61.300 -0.097 0.000 1.185 111 I CB 1.929 39.874 38.000 -0.091 0.000 1.341 111 I HN 0.255 nan 8.210 nan 0.000 0.455 112 A N 7.549 130.311 122.820 -0.096 0.000 2.274 112 A HA 0.653 4.972 4.320 -0.001 0.000 0.309 112 A C -0.318 177.236 177.584 -0.049 0.000 1.226 112 A CA -0.477 51.547 52.037 -0.021 0.000 0.853 112 A CB 0.250 19.210 19.000 -0.067 0.000 1.146 112 A HN 0.697 nan 8.150 nan 0.000 0.518 113 I N 3.980 124.517 120.570 -0.055 0.000 2.347 113 I HA 0.107 4.277 4.170 -0.001 0.000 0.294 113 I C 1.201 177.306 176.117 -0.020 0.000 1.090 113 I CA -0.124 61.083 61.300 -0.155 0.000 1.314 113 I CB 1.155 38.858 38.000 -0.495 0.000 1.423 113 I HN 0.613 nan 8.210 nan 0.000 0.503 114 V N 1.454 121.351 119.914 -0.028 0.000 3.565 114 V HA 0.285 4.404 4.120 -0.001 0.000 0.260 114 V C 0.599 176.733 176.094 0.066 0.000 1.231 114 V CA 0.428 62.744 62.300 0.027 0.000 1.100 114 V CB 0.468 32.171 31.823 -0.199 0.000 0.807 114 V HN 0.743 nan 8.190 nan 0.000 0.454 115 T N -1.342 113.235 114.554 0.038 0.000 2.786 115 T HA 0.708 5.057 4.350 -0.001 0.000 0.316 115 T C -0.553 174.192 174.700 0.075 0.000 1.503 115 T CA 0.277 62.420 62.100 0.072 0.000 1.019 115 T CB 1.469 70.364 68.868 0.045 0.000 1.415 115 T HN 1.010 nan 8.240 nan 0.000 0.496 116 G N 1.081 109.957 108.800 0.127 0.000 2.488 116 G HA2 0.584 4.543 3.960 -0.001 0.000 0.301 116 G HA3 0.584 4.543 3.960 -0.001 0.000 0.301 116 G C -2.197 172.826 174.900 0.205 0.000 1.339 116 G CA -0.330 44.869 45.100 0.164 0.000 0.803 116 G HN 0.825 nan 8.290 nan 0.000 0.482 117 D N -1.990 118.569 120.400 0.264 0.000 2.623 117 D HA 0.668 5.308 4.640 -0.001 0.000 0.241 117 D C -1.115 175.407 176.300 0.370 0.000 1.241 117 D CA -0.110 54.044 54.000 0.257 0.000 0.788 117 D CB 2.245 43.147 40.800 0.170 0.000 1.413 117 D HN 0.399 nan 8.370 nan 0.000 0.429 118 T N 2.311 117.055 114.554 0.317 0.000 2.921 118 T HA 0.525 4.875 4.350 -0.001 0.000 0.297 118 T C -1.055 173.770 174.700 0.209 0.000 1.013 118 T CA -0.878 61.429 62.100 0.344 0.000 0.990 118 T CB 1.371 70.431 68.868 0.319 0.000 1.023 118 T HN 0.120 nan 8.240 nan 0.000 0.447 119 K N 2.187 122.707 120.400 0.201 0.000 2.316 119 K HA 0.703 5.023 4.320 -0.001 0.000 0.251 119 K C -1.081 175.587 176.600 0.113 0.000 0.934 119 K CA -0.768 55.598 56.287 0.132 0.000 0.802 119 K CB 2.782 35.354 32.500 0.120 0.000 1.171 119 K HN 0.347 nan 8.250 nan 0.000 0.426 120 V N 2.869 122.826 119.914 0.072 0.000 2.409 120 V HA 0.346 4.466 4.120 -0.001 0.000 0.291 120 V C 0.072 176.189 176.094 0.038 0.000 1.020 120 V CA -0.956 61.372 62.300 0.048 0.000 0.848 120 V CB 1.582 33.421 31.823 0.026 0.000 0.990 120 V HN 0.580 nan 8.190 nan 0.000 0.430 121 V N 2.787 122.719 119.914 0.029 0.000 2.975 121 V HA 0.687 4.806 4.120 -0.001 0.000 0.318 121 V C 0.030 176.132 176.094 0.012 0.000 1.077 121 V CA -0.800 61.516 62.300 0.025 0.000 1.000 121 V CB 1.819 33.661 31.823 0.032 0.000 1.066 121 V HN 0.875 nan 8.190 nan 0.000 0.452 122 Q N 1.578 121.386 119.800 0.014 0.000 2.471 122 Q HA 0.304 4.644 4.340 -0.001 0.000 0.223 122 Q C -0.186 175.816 176.000 0.004 0.000 1.045 122 Q CA -0.445 55.362 55.803 0.008 0.000 0.956 122 Q CB 0.499 29.243 28.738 0.010 0.000 1.249 122 Q HN 0.763 nan 8.270 nan 0.000 0.549 123 R N -0.445 120.056 120.500 0.002 0.000 2.583 123 R HA 0.140 4.479 4.340 -0.001 0.000 0.274 123 R C 1.060 177.363 176.300 0.006 0.000 0.998 123 R CA 1.340 57.440 56.100 0.000 0.000 1.081 123 R CB -0.367 29.934 30.300 0.002 0.000 0.940 123 R HN 1.040 nan 8.270 nan 0.000 0.413 124 G N 1.271 110.074 108.800 0.005 0.000 2.284 124 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.247 124 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.247 124 G C 0.842 175.757 174.900 0.025 0.000 1.012 124 G CA 0.340 45.449 45.100 0.015 0.000 0.618 124 G HN 0.709 nan 8.290 nan 0.000 0.521 125 A N -0.170 122.663 122.820 0.022 0.000 2.123 125 A HA 0.778 5.098 4.320 -0.001 0.000 0.214 125 A C 1.267 178.884 177.584 0.054 0.000 1.152 125 A CA 1.902 53.963 52.037 0.039 0.000 0.728 125 A CB -0.114 18.907 19.000 0.036 0.000 0.814 125 A HN 2.271 nan 8.150 nan 0.000 0.464 126 A N -0.677 122.143 122.820 0.000 0.000 2.574 126 A HA 0.526 4.845 4.320 -0.001 0.000 0.297 126 A C -1.688 175.802 177.584 -0.156 0.000 1.062 126 A CA -0.455 51.533 52.037 -0.082 0.000 0.686 126 A CB 0.766 19.617 19.000 -0.247 0.000 1.285 126 A HN 0.022 nan 8.150 nan 0.000 0.403 127 D N 1.494 121.781 120.400 -0.188 0.000 2.483 127 D HA 0.403 5.043 4.640 -0.001 0.000 0.220 127 D C 0.814 176.983 176.300 -0.219 0.000 1.173 127 D CA 0.648 54.587 54.000 -0.103 0.000 0.964 127 D CB -0.502 40.340 40.800 0.070 0.000 1.046 127 D HN 0.586 nan 8.370 nan 0.000 0.517 128 K N 0.671 120.970 120.400 -0.169 0.000 11.019 128 K HA -0.257 4.062 4.320 -0.001 0.000 0.526 128 K C -0.130 176.366 176.600 -0.173 0.000 0.390 128 K CA 1.196 57.416 56.287 -0.112 0.000 1.933 128 K CB -0.998 31.492 32.500 -0.017 0.000 0.774 128 K HN 0.435 nan 8.250 nan 0.000 1.230 129 L N 0.585 121.668 121.223 -0.234 0.000 2.526 129 L HA 0.524 4.863 4.340 -0.001 0.000 0.263 129 L C -1.681 175.165 176.870 -0.040 0.000 0.943 129 L CA -0.836 53.943 54.840 -0.101 0.000 0.859 129 L CB 1.395 43.511 42.059 0.095 0.000 1.313 129 L HN 0.133 nan 8.230 nan 0.000 0.406 130 F N 4.374 124.405 119.950 0.134 0.000 2.563 130 F HA 0.671 5.198 4.527 -0.001 0.000 0.316 130 F C -0.081 175.753 175.800 0.056 0.000 1.076 130 F CA -1.160 56.894 58.000 0.090 0.000 0.921 130 F CB 2.050 41.088 39.000 0.063 0.000 1.209 130 F HN 0.112 nan 8.300 nan 0.000 0.462 131 I N 2.136 122.835 120.570 0.216 0.000 2.619 131 I HA 0.323 4.493 4.170 -0.001 0.000 0.292 131 I C -0.831 175.316 176.117 0.051 0.000 1.100 131 I CA -0.724 60.561 61.300 -0.025 0.000 1.043 131 I CB 2.249 40.144 38.000 -0.175 0.000 1.239 131 I HN 0.505 nan 8.210 nan 0.000 0.420 132 N N 3.868 122.538 118.700 -0.049 0.000 2.362 132 N HA 0.524 5.264 4.740 -0.001 0.000 0.298 132 N C -1.270 174.208 175.510 -0.053 0.000 1.048 132 N CA -0.137 52.903 53.050 -0.018 0.000 0.858 132 N CB 2.208 40.672 38.487 -0.038 0.000 1.218 132 N HN 0.729 nan 8.380 nan 0.000 0.488 133 T N -0.113 114.455 114.554 0.023 0.000 2.887 133 T HA 0.821 5.170 4.350 -0.001 0.000 0.288 133 T C -0.552 174.137 174.700 -0.019 0.000 1.021 133 T CA -0.877 61.207 62.100 -0.027 0.000 1.000 133 T CB 1.775 70.618 68.868 -0.042 0.000 1.034 133 T HN 0.535 nan 8.240 nan 0.000 0.467 134 A N 1.136 123.946 122.820 -0.016 0.000 2.374 134 A HA 1.016 5.335 4.320 -0.001 0.000 0.317 134 A C 0.089 177.711 177.584 0.064 0.000 1.094 134 A CA -0.625 51.411 52.037 -0.002 0.000 0.765 134 A CB 1.576 20.622 19.000 0.076 0.000 1.268 134 A HN 1.465 nan 8.150 nan 0.000 0.438 135 G N 0.183 109.033 108.800 0.083 0.000 2.690 135 G HA2 0.739 4.698 3.960 -0.001 0.000 0.291 135 G HA3 0.739 4.698 3.960 -0.001 0.000 0.291 135 G C -0.798 174.223 174.900 0.202 0.000 1.403 135 G CA -0.289 44.876 45.100 0.108 0.000 0.864 135 G HN 1.482 nan 8.290 nan 0.000 0.480 136 M N -0.265 119.421 119.600 0.142 0.000 2.644 136 M HA 0.887 5.367 4.480 -0.001 0.000 0.273 136 M C -0.505 175.815 176.300 0.032 0.000 1.253 136 M CA -0.800 54.583 55.300 0.139 0.000 0.852 136 M CB 2.219 34.913 32.600 0.156 0.000 1.708 136 M HN 1.433 nan 8.290 nan 0.000 0.471 137 G N 0.363 109.172 108.800 0.015 0.000 2.576 137 G HA2 0.715 4.674 3.960 -0.001 0.000 0.290 137 G HA3 0.715 4.674 3.960 -0.001 0.000 0.290 137 G C -2.188 172.695 174.900 -0.028 0.000 1.442 137 G CA -0.418 44.655 45.100 -0.046 0.000 0.792 137 G HN 1.063 nan 8.290 nan 0.000 0.491 138 A N 0.244 123.035 122.820 -0.049 0.000 2.289 138 A HA 0.706 5.025 4.320 -0.001 0.000 0.298 138 A C 0.216 177.755 177.584 -0.074 0.000 1.208 138 A CA -0.506 51.503 52.037 -0.047 0.000 0.845 138 A CB 0.081 19.056 19.000 -0.042 0.000 1.125 138 A HN 0.642 nan 8.150 nan 0.000 0.517 139 I N 4.126 124.647 120.570 -0.082 0.000 2.452 139 I HA 0.174 4.343 4.170 -0.001 0.000 0.287 139 I C -2.098 173.921 176.117 -0.163 0.000 1.079 139 I CA -1.698 59.519 61.300 -0.137 0.000 1.387 139 I CB 1.017 38.933 38.000 -0.141 0.000 1.404 139 I HN 0.404 nan 8.210 nan 0.000 0.522 140 P HA 0.031 nan 4.420 nan 0.000 0.268 140 P C 0.735 177.892 177.300 -0.239 0.000 1.204 140 P CA 0.038 63.025 63.100 -0.188 0.000 0.768 140 P CB 0.513 32.097 31.700 -0.193 0.000 0.842 141 T N 1.012 115.462 114.554 -0.173 0.000 2.822 141 T HA -0.172 4.178 4.350 -0.001 0.000 0.270 141 T C 1.201 175.754 174.700 -0.245 0.000 1.064 141 T CA 1.901 63.903 62.100 -0.164 0.000 1.131 141 T CB -0.769 68.058 68.868 -0.069 0.000 0.858 141 T HN 0.611 nan 8.240 nan 0.000 0.483 142 N N 0.688 119.247 118.700 -0.234 0.000 2.322 142 N HA 0.101 4.840 4.740 -0.001 0.000 0.194 142 N C -0.115 175.194 175.510 -0.334 0.000 1.126 142 N CA -0.034 52.897 53.050 -0.198 0.000 0.845 142 N CB -0.399 38.029 38.487 -0.098 0.000 0.976 142 N HN 0.346 nan 8.380 nan 0.000 0.475 143 I N 0.966 121.191 120.570 -0.575 0.000 2.328 143 I HA 0.191 4.360 4.170 -0.001 0.000 0.287 143 I C -0.719 174.910 176.117 -0.814 0.000 1.012 143 I CA -0.660 60.220 61.300 -0.700 0.000 1.195 143 I CB 0.657 38.161 38.000 -0.827 0.000 1.350 143 I HN 0.044 nan 8.210 nan 0.000 0.464 144 H N 5.279 124.172 119.070 -0.295 0.000 2.645 144 H HA 0.292 4.847 4.556 -0.001 0.000 0.257 144 H C -1.304 174.075 175.328 0.086 0.000 1.269 144 H CA -0.503 55.483 56.048 -0.103 0.000 1.409 144 H CB 0.538 30.277 29.762 -0.038 0.000 1.434 144 H HN 0.428 nan 8.280 nan 0.000 0.505 145 W N 1.863 123.191 121.300 0.046 0.000 2.469 145 W HA 0.655 5.314 4.660 -0.001 0.000 0.320 145 W C 0.312 176.837 176.519 0.009 0.000 1.086 145 W CA -1.040 56.312 57.345 0.012 0.000 1.211 145 W CB 1.770 31.229 29.460 -0.002 0.000 1.298 145 W HN 0.678 nan 8.180 nan 0.000 0.525 146 G N 0.226 109.135 108.800 0.182 0.000 2.476 146 G HA2 0.422 4.382 3.960 -0.001 0.000 0.309 146 G HA3 0.422 4.382 3.960 -0.001 0.000 0.309 146 G C 0.196 175.059 174.900 -0.063 0.000 1.575 146 G CA -0.200 44.944 45.100 0.073 0.000 0.913 146 G HN 0.585 nan 8.290 nan 0.000 0.623 147 A N 0.985 123.723 122.820 -0.137 0.000 2.032 147 A HA -0.109 4.210 4.320 -0.001 0.000 0.221 147 A C 2.075 179.559 177.584 -0.166 0.000 1.165 147 A CA 2.272 54.118 52.037 -0.319 0.000 0.645 147 A CB -0.365 18.518 19.000 -0.196 0.000 0.807 147 A HN 0.733 nan 8.150 nan 0.000 0.453 148 Q N -1.551 118.210 119.800 -0.064 0.000 2.297 148 Q HA -0.158 4.181 4.340 -0.001 0.000 0.208 148 Q C 1.941 177.910 176.000 -0.051 0.000 0.981 148 Q CA 1.657 57.437 55.803 -0.038 0.000 0.876 148 Q CB -0.307 28.425 28.738 -0.009 0.000 0.921 148 Q HN 0.674 nan 8.270 nan 0.000 0.446 149 T N -0.122 114.395 114.554 -0.063 0.000 3.113 149 T HA 0.114 4.463 4.350 -0.001 0.000 0.256 149 T C 0.588 175.244 174.700 -0.074 0.000 1.131 149 T CA -0.191 61.878 62.100 -0.051 0.000 1.074 149 T CB 0.001 68.857 68.868 -0.019 0.000 0.944 149 T HN 0.047 nan 8.240 nan 0.000 0.516 150 L N 2.885 124.037 121.223 -0.118 0.000 2.461 150 L HA 0.351 4.690 4.340 -0.001 0.000 0.272 150 L C 0.807 177.631 176.870 -0.077 0.000 1.197 150 L CA -0.290 54.475 54.840 -0.125 0.000 0.836 150 L CB 0.558 42.502 42.059 -0.191 0.000 1.105 150 L HN 0.279 nan 8.230 nan 0.000 0.477 151 T N -0.800 113.717 114.554 -0.063 0.000 2.883 151 T HA 0.681 5.030 4.350 -0.001 0.000 0.296 151 T C -0.270 174.408 174.700 -0.038 0.000 1.117 151 T CA -0.833 61.241 62.100 -0.043 0.000 1.006 151 T CB 1.707 70.555 68.868 -0.033 0.000 1.191 151 T HN 0.692 nan 8.240 nan 0.000 0.508 152 A N 0.059 122.862 122.820 -0.028 0.000 2.565 152 A HA 0.531 4.850 4.320 -0.001 0.000 0.237 152 A C 1.627 179.198 177.584 -0.022 0.000 1.053 152 A CA 0.687 52.710 52.037 -0.023 0.000 0.755 152 A CB -1.306 17.683 19.000 -0.018 0.000 0.980 152 A HN 2.454 nan 8.150 nan 0.000 0.506 153 G N 1.939 110.727 108.800 -0.020 0.000 2.279 153 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.223 153 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.223 153 G C 0.034 174.921 174.900 -0.022 0.000 1.015 153 G CA 0.267 45.356 45.100 -0.018 0.000 0.621 153 G HN 0.832 nan 8.290 nan 0.000 0.506 154 D N 1.209 121.591 120.400 -0.030 0.000 2.400 154 D HA 0.446 5.086 4.640 -0.001 0.000 0.238 154 D C 0.824 177.107 176.300 -0.028 0.000 1.157 154 D CA 0.253 54.231 54.000 -0.037 0.000 0.889 154 D CB 0.702 41.467 40.800 -0.058 0.000 1.199 154 D HN 0.207 nan 8.370 nan 0.000 0.436 155 I N 1.687 122.240 120.570 -0.029 0.000 2.441 155 I HA 0.250 4.419 4.170 -0.001 0.000 0.295 155 I C -0.028 176.082 176.117 -0.012 0.000 0.994 155 I CA -0.659 60.630 61.300 -0.019 0.000 1.144 155 I CB 1.275 39.262 38.000 -0.021 0.000 1.314 155 I HN 0.129 nan 8.210 nan 0.000 0.445 156 L N 6.567 127.793 121.223 0.005 0.000 2.295 156 L HA 0.513 4.852 4.340 -0.001 0.000 0.285 156 L C -0.343 176.529 176.870 0.003 0.000 1.035 156 L CA -0.066 54.790 54.840 0.027 0.000 0.806 156 L CB 1.207 43.299 42.059 0.056 0.000 1.214 156 L HN 0.323 nan 8.230 nan 0.000 0.426 157 L N 3.607 124.828 121.223 -0.004 0.000 2.354 157 L HA 0.717 5.057 4.340 -0.001 0.000 0.264 157 L C -0.725 176.130 176.870 -0.025 0.000 1.008 157 L CA -0.968 53.857 54.840 -0.024 0.000 0.819 157 L CB 2.286 44.315 42.059 -0.049 0.000 1.339 157 L HN 0.237 nan 8.230 nan 0.000 0.420 158 V N 0.546 120.445 119.914 -0.026 0.000 2.715 158 V HA 0.321 4.441 4.120 -0.001 0.000 0.310 158 V C 0.833 176.913 176.094 -0.023 0.000 1.054 158 V CA 0.143 62.428 62.300 -0.026 0.000 0.928 158 V CB 2.374 34.186 31.823 -0.018 0.000 1.007 158 V HN 0.964 nan 8.190 nan 0.000 0.437 159 S N 2.952 118.638 115.700 -0.023 0.000 2.548 159 S HA 0.489 4.959 4.470 -0.001 0.000 0.215 159 S C 0.526 175.138 174.600 0.020 0.000 0.976 159 S CA 0.364 58.553 58.200 -0.018 0.000 0.908 159 S CB 0.187 63.369 63.200 -0.031 0.000 0.781 159 S HN 1.501 nan 8.310 nan 0.000 0.519 160 G N 0.789 109.605 108.800 0.028 0.000 2.489 160 G HA2 0.461 4.420 3.960 -0.001 0.000 0.305 160 G HA3 0.461 4.420 3.960 -0.001 0.000 0.305 160 G C -0.805 174.121 174.900 0.043 0.000 1.311 160 G CA -0.197 44.932 45.100 0.049 0.000 0.813 160 G HN 0.409 nan 8.290 nan 0.000 0.480 161 T N -0.465 114.119 114.554 0.050 0.000 2.926 161 T HA 0.527 4.876 4.350 -0.001 0.000 0.307 161 T C 0.449 175.180 174.700 0.053 0.000 1.059 161 T CA -0.255 61.874 62.100 0.048 0.000 1.122 161 T CB 0.691 69.589 68.868 0.051 0.000 0.972 161 T HN 0.483 nan 8.240 nan 0.000 0.545 162 L N 2.143 123.397 121.223 0.052 0.000 2.334 162 L HA 0.560 4.899 4.340 -0.001 0.000 0.277 162 L C 1.582 178.521 176.870 0.115 0.000 1.075 162 L CA -0.266 54.611 54.840 0.062 0.000 0.804 162 L CB 0.888 42.965 42.059 0.030 0.000 1.174 162 L HN 1.145 nan 8.230 nan 0.000 0.438 163 G N 1.848 110.742 108.800 0.157 0.000 2.162 163 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.260 163 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.260 163 G C 0.405 175.413 174.900 0.179 0.000 0.976 163 G CA 0.564 45.834 45.100 0.284 0.000 0.655 163 G HN 0.822 nan 8.290 nan 0.000 0.533 164 D N -0.817 119.655 120.400 0.121 0.000 2.104 164 D HA -0.041 4.598 4.640 -0.001 0.000 0.194 164 D C 1.786 178.107 176.300 0.034 0.000 0.994 164 D CA 1.646 55.690 54.000 0.073 0.000 0.830 164 D CB -0.199 40.652 40.800 0.085 0.000 0.959 164 D HN 0.656 nan 8.370 nan 0.000 0.452 165 H N -0.148 118.920 119.070 -0.004 0.000 2.293 165 H HA -0.035 4.520 4.556 -0.001 0.000 0.300 165 H C 2.258 177.506 175.328 -0.134 0.000 1.082 165 H CA 2.216 58.233 56.048 -0.053 0.000 1.308 165 H CB -0.614 29.125 29.762 -0.039 0.000 1.375 165 H HN 0.128 nan 8.280 nan 0.000 0.495 166 G N 0.023 108.770 108.800 -0.089 0.000 2.476 166 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.218 166 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.218 166 G C 1.911 176.481 174.900 -0.549 0.000 1.164 166 G CA 1.283 46.215 45.100 -0.280 0.000 0.768 166 G HN 0.636 nan 8.290 nan 0.000 0.560 167 A N -0.013 122.484 122.820 -0.538 0.000 1.902 167 A HA -0.007 4.313 4.320 -0.001 0.000 0.217 167 A C 2.540 179.943 177.584 -0.302 0.000 1.181 167 A CA 2.477 54.222 52.037 -0.486 0.000 0.623 167 A CB -0.956 17.895 19.000 -0.248 0.000 0.818 167 A HN 0.315 nan 8.150 nan 0.000 0.443 168 T N 0.599 115.003 114.554 -0.250 0.000 2.708 168 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 168 T C 1.759 176.321 174.700 -0.230 0.000 1.037 168 T CA 1.535 63.523 62.100 -0.187 0.000 1.146 168 T CB -0.285 68.503 68.868 -0.133 0.000 0.865 168 T HN 0.346 nan 8.240 nan 0.000 0.435 169 I N 0.847 121.195 120.570 -0.370 0.000 2.353 169 I HA -0.004 4.165 4.170 -0.001 0.000 0.248 169 I C 2.284 178.264 176.117 -0.228 0.000 1.119 169 I CA 1.007 62.107 61.300 -0.333 0.000 1.417 169 I CB -1.319 36.399 38.000 -0.470 0.000 1.078 169 I HN 0.262 nan 8.210 nan 0.000 0.421 170 L N 0.714 121.780 121.223 -0.261 0.000 2.056 170 L HA -0.223 4.117 4.340 -0.001 0.000 0.207 170 L C 2.380 179.164 176.870 -0.144 0.000 1.078 170 L CA 1.633 56.348 54.840 -0.208 0.000 0.749 170 L CB -0.677 41.208 42.059 -0.291 0.000 0.901 170 L HN 0.291 nan 8.230 nan 0.000 0.433 171 N N 0.292 118.905 118.700 -0.145 0.000 2.120 171 N HA -0.226 4.513 4.740 -0.001 0.000 0.188 171 N C 1.882 177.356 175.510 -0.060 0.000 1.024 171 N CA 1.192 54.189 53.050 -0.089 0.000 0.852 171 N CB -0.109 38.331 38.487 -0.078 0.000 1.003 171 N HN 0.231 nan 8.380 nan 0.000 0.424 172 L N -0.055 121.130 121.223 -0.064 0.000 2.027 172 L HA -0.031 4.309 4.340 -0.001 0.000 0.206 172 L C 2.259 179.112 176.870 -0.028 0.000 1.074 172 L CA 1.219 56.041 54.840 -0.031 0.000 0.745 172 L CB -0.106 41.942 42.059 -0.018 0.000 0.898 172 L HN 0.197 nan 8.230 nan 0.000 0.433 173 R N -0.909 119.563 120.500 -0.047 0.000 2.240 173 R HA -0.022 4.317 4.340 -0.001 0.000 0.203 173 R C 1.548 177.830 176.300 -0.029 0.000 1.011 173 R CA 0.641 56.722 56.100 -0.033 0.000 1.007 173 R CB 0.214 30.489 30.300 -0.042 0.000 0.911 173 R HN 0.440 nan 8.270 nan 0.000 0.468 174 E N 0.133 120.310 120.200 -0.039 0.000 2.489 174 E HA 0.023 4.372 4.350 -0.001 0.000 0.204 174 E C -0.572 176.015 176.600 -0.022 0.000 1.006 174 E CA -0.056 56.326 56.400 -0.030 0.000 0.936 174 E CB 0.682 30.360 29.700 -0.036 0.000 1.002 174 E HN 0.154 nan 8.360 nan 0.000 0.488 175 Q N 0.188 119.974 119.800 -0.022 0.000 2.459 175 Q HA -0.201 4.139 4.340 -0.001 0.000 0.314 175 Q C 0.628 176.619 176.000 -0.014 0.000 1.432 175 Q CA -0.022 55.772 55.803 -0.014 0.000 0.823 175 Q CB -1.829 26.905 28.738 -0.007 0.000 1.124 175 Q HN 0.352 nan 8.270 nan 0.000 0.392 176 L N -1.230 119.981 121.223 -0.020 0.000 2.095 176 L HA 0.053 4.393 4.340 -0.001 0.000 0.204 176 L C 1.550 178.414 176.870 -0.009 0.000 1.080 176 L CA 1.342 56.172 54.840 -0.016 0.000 0.759 176 L CB 0.017 42.062 42.059 -0.024 0.000 0.914 176 L HN 0.716 nan 8.230 nan 0.000 0.439 177 G N -0.765 108.030 108.800 -0.009 0.000 2.240 177 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.181 177 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.181 177 G C 0.260 175.158 174.900 -0.003 0.000 1.028 177 G CA -0.342 44.756 45.100 -0.004 0.000 0.760 177 G HN 0.199 nan 8.290 nan 0.000 0.508 181 E N 3.013 123.222 120.200 0.015 0.000 1.998 181 E HA 0.471 4.820 4.350 -0.001 0.000 0.257 181 E C -0.518 176.095 176.600 0.021 0.000 1.038 181 E CA -0.537 55.874 56.400 0.019 0.000 0.869 181 E CB 0.347 30.059 29.700 0.021 0.000 1.135 181 E HN 0.328 nan 8.360 nan 0.000 0.430 182 L N 5.309 126.543 121.223 0.019 0.000 2.301 182 L HA 0.460 4.800 4.340 -0.001 0.000 0.278 182 L C -1.207 175.682 176.870 0.031 0.000 1.022 182 L CA -0.819 54.029 54.840 0.015 0.000 0.854 182 L CB 1.421 43.476 42.059 -0.006 0.000 1.226 182 L HN 0.377 nan 8.230 nan 0.000 0.429 183 V N 1.883 121.825 119.914 0.047 0.000 2.686 183 V HA 0.277 4.396 4.120 -0.001 0.000 0.306 183 V C 0.151 176.310 176.094 0.109 0.000 1.065 183 V CA -0.554 61.794 62.300 0.079 0.000 0.894 183 V CB 2.394 34.258 31.823 0.068 0.000 1.004 183 V HN 0.688 nan 8.190 nan 0.000 0.424 184 S N 2.311 118.119 115.700 0.181 0.000 2.558 184 S HA 0.028 4.497 4.470 -0.001 0.000 0.288 184 S C 0.828 175.558 174.600 0.216 0.000 1.318 184 S CA 0.155 58.515 58.200 0.267 0.000 1.056 184 S CB 0.459 63.987 63.200 0.547 0.000 0.853 184 S HN 0.929 nan 8.310 nan 0.000 0.505 185 D N 2.397 122.915 120.400 0.196 0.000 2.336 185 D HA 0.010 4.649 4.640 -0.001 0.000 0.228 185 D C 0.650 177.018 176.300 0.114 0.000 1.120 185 D CA -0.400 53.678 54.000 0.129 0.000 0.839 185 D CB -1.329 39.531 40.800 0.101 0.000 0.932 185 D HN 0.372 nan 8.370 nan 0.000 0.509 186 C N 1.222 120.617 119.300 0.159 0.000 2.409 186 C HA 0.429 4.888 4.460 -0.001 0.000 0.399 186 C C 0.565 175.595 174.990 0.067 0.000 1.505 186 C CA 0.349 59.435 59.018 0.114 0.000 1.435 186 C CB -2.261 25.604 27.740 0.208 0.000 2.462 186 C HN 0.565 nan 8.230 nan 0.000 0.619 187 A N 5.095 127.936 122.820 0.036 0.000 2.610 187 A HA 0.648 4.968 4.320 -0.001 0.000 0.291 187 A C -1.084 176.506 177.584 0.010 0.000 1.086 187 A CA -0.466 51.588 52.037 0.029 0.000 0.677 187 A CB 0.844 19.873 19.000 0.048 0.000 1.278 187 A HN 0.772 nan 8.150 nan 0.000 0.414 188 V N 2.003 121.923 119.914 0.010 0.000 2.408 188 V HA 0.202 4.321 4.120 -0.001 0.000 0.267 188 V C 0.797 176.891 176.094 0.001 0.000 1.047 188 V CA 0.099 62.399 62.300 -0.001 0.000 0.937 188 V CB 0.820 32.641 31.823 -0.004 0.000 0.999 188 V HN 0.737 nan 8.190 nan 0.000 0.472 189 L N 3.454 124.670 121.223 -0.012 0.000 2.592 189 L HA 0.012 4.352 4.340 -0.001 0.000 0.227 189 L C 2.211 179.052 176.870 -0.049 0.000 1.127 189 L CA 0.249 55.070 54.840 -0.032 0.000 0.884 189 L CB -0.231 41.812 42.059 -0.026 0.000 1.065 189 L HN 0.754 nan 8.230 nan 0.000 0.457 190 T N 0.652 115.189 114.554 -0.027 0.000 2.699 190 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 190 T C -0.543 174.133 174.700 -0.041 0.000 1.036 190 T CA 1.448 63.536 62.100 -0.020 0.000 1.147 190 T CB -0.995 67.865 68.868 -0.014 0.000 0.862 190 T HN 0.263 nan 8.240 nan 0.000 0.446 191 P HA 0.054 nan 4.420 nan 0.000 0.217 191 P C 1.708 178.855 177.300 -0.256 0.000 1.151 191 P CA 0.513 63.571 63.100 -0.072 0.000 0.828 191 P CB -0.158 31.577 31.700 0.059 0.000 0.788 192 L N -0.788 120.180 121.223 -0.425 0.000 2.017 192 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 192 L C 2.162 178.928 176.870 -0.174 0.000 1.073 192 L CA 1.867 56.439 54.840 -0.447 0.000 0.745 192 L CB -0.629 41.231 42.059 -0.331 0.000 0.894 192 L HN -0.051 nan 8.230 nan 0.000 0.432 193 I N -0.272 120.247 120.570 -0.085 0.000 2.493 193 I HA -0.310 3.859 4.170 -0.001 0.000 0.254 193 I C 2.578 178.740 176.117 0.076 0.000 1.160 193 I CA 0.951 62.263 61.300 0.020 0.000 1.445 193 I CB -0.233 37.815 38.000 0.079 0.000 1.086 193 I HN 0.438 nan 8.210 nan 0.000 0.433 194 Q N 0.262 120.075 119.800 0.022 0.000 2.291 194 Q HA -0.216 4.124 4.340 -0.001 0.000 0.206 194 Q C 1.951 177.975 176.000 0.041 0.000 0.976 194 Q CA 1.955 57.778 55.803 0.033 0.000 0.875 194 Q CB -0.412 28.334 28.738 0.012 0.000 0.927 194 Q HN 0.283 nan 8.270 nan 0.000 0.450 195 T N -0.099 114.467 114.554 0.020 0.000 2.995 195 T HA 0.086 4.435 4.350 -0.001 0.000 0.269 195 T C 1.343 176.071 174.700 0.046 0.000 1.091 195 T CA 0.851 62.967 62.100 0.026 0.000 1.128 195 T CB 0.057 68.927 68.868 0.005 0.000 0.891 195 T HN 0.363 nan 8.240 nan 0.000 0.492 196 L N -0.757 120.513 121.223 0.078 0.000 2.537 196 L HA 0.383 4.722 4.340 -0.001 0.000 0.224 196 L C 2.517 179.547 176.870 0.265 0.000 1.065 196 L CA -0.023 54.886 54.840 0.115 0.000 0.860 196 L CB -0.391 41.689 42.059 0.036 0.000 1.086 196 L HN -0.017 nan 8.230 nan 0.000 0.482 197 R N 1.024 121.706 120.500 0.303 0.000 2.140 197 R HA -0.282 4.057 4.340 -0.001 0.000 0.250 197 R C 2.011 178.381 176.300 0.117 0.000 1.150 197 R CA 2.370 58.604 56.100 0.223 0.000 0.966 197 R CB -0.387 29.954 30.300 0.068 0.000 0.869 197 R HN 0.451 nan 8.270 nan 0.000 0.445 198 D N 0.663 121.119 120.400 0.093 0.000 2.137 198 D HA -0.181 4.458 4.640 -0.001 0.000 0.193 198 D C 0.368 176.721 176.300 0.089 0.000 0.993 198 D CA 1.347 55.385 54.000 0.063 0.000 0.846 198 D CB -0.202 40.628 40.800 0.050 0.000 0.990 198 D HN 0.224 nan 8.370 nan 0.000 0.448 199 I N 2.170 122.802 120.570 0.103 0.000 2.872 199 I HA -0.090 4.080 4.170 -0.001 0.000 0.287 199 I C -1.552 174.636 176.117 0.118 0.000 1.197 199 I CA -0.814 60.539 61.300 0.089 0.000 1.390 199 I CB 0.192 38.229 38.000 0.063 0.000 1.400 199 I HN 0.094 nan 8.210 nan 0.000 0.544 200 P HA -0.101 nan 4.420 nan 0.000 0.222 200 P C 1.561 178.915 177.300 0.091 0.000 1.147 200 P CA 0.829 63.984 63.100 0.091 0.000 0.790 200 P CB 0.193 31.927 31.700 0.056 0.000 0.780 201 G N -0.499 108.337 108.800 0.061 0.000 2.625 201 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.214 201 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.214 201 G C 0.384 175.295 174.900 0.019 0.000 1.132 201 G CA 0.038 45.158 45.100 0.033 0.000 0.782 201 G HN 0.193 nan 8.290 nan 0.000 0.538 202 V N 0.709 120.653 119.914 0.050 0.000 2.427 202 V HA 0.202 4.321 4.120 -0.001 0.000 0.268 202 V C 0.833 176.908 176.094 -0.031 0.000 1.046 202 V CA 0.067 62.334 62.300 -0.054 0.000 0.970 202 V CB 1.334 33.093 31.823 -0.107 0.000 1.001 202 V HN 0.308 nan 8.190 nan 0.000 0.476 203 K N 3.437 123.750 120.400 -0.145 0.000 2.306 203 K HA 0.521 4.840 4.320 -0.001 0.000 0.200 203 K C 0.499 177.011 176.600 -0.147 0.000 1.083 203 K CA 0.680 56.929 56.287 -0.063 0.000 0.959 203 K CB 0.724 33.176 32.500 -0.080 0.000 0.994 203 K HN 0.687 nan 8.250 nan 0.000 0.492 204 A N 1.187 123.812 122.820 -0.326 0.000 2.475 204 A HA 0.699 5.018 4.320 -0.001 0.000 0.301 204 A C -1.936 175.477 177.584 -0.286 0.000 1.059 204 A CA -0.588 51.263 52.037 -0.310 0.000 0.710 204 A CB 1.584 20.244 19.000 -0.566 0.000 1.288 204 A HN 0.092 nan 8.150 nan 0.000 0.408 205 L N 1.456 122.595 121.223 -0.140 0.000 2.505 205 L HA 0.761 5.100 4.340 -0.001 0.000 0.266 205 L C -0.920 175.994 176.870 0.072 0.000 0.954 205 L CA -0.097 54.669 54.840 -0.125 0.000 0.852 205 L CB 1.714 43.497 42.059 -0.461 0.000 1.282 205 L HN 0.804 nan 8.230 nan 0.000 0.403 206 R N 2.045 122.586 120.500 0.070 0.000 2.740 206 R HA 0.472 4.811 4.340 -0.001 0.000 0.273 206 R C -1.474 174.808 176.300 -0.030 0.000 0.998 206 R CA -0.842 55.276 56.100 0.030 0.000 0.900 206 R CB 2.069 32.361 30.300 -0.013 0.000 1.223 206 R HN 0.798 nan 8.270 nan 0.000 0.466 207 D N 0.139 120.522 120.400 -0.028 0.000 2.383 207 D HA 0.403 5.042 4.640 -0.001 0.000 0.248 207 D C -0.335 175.925 176.300 -0.067 0.000 1.170 207 D CA -0.659 53.315 54.000 -0.043 0.000 0.977 207 D CB 0.802 41.585 40.800 -0.029 0.000 1.120 207 D HN 0.475 nan 8.370 nan 0.000 0.481 208 A N 0.298 123.081 122.820 -0.061 0.000 3.204 208 A HA 0.456 4.775 4.320 -0.001 0.000 0.327 208 A C 0.719 178.275 177.584 -0.046 0.000 0.998 208 A CA -0.385 51.611 52.037 -0.068 0.000 0.891 208 A CB -0.616 18.343 19.000 -0.069 0.000 1.061 208 A HN 0.602 nan 8.150 nan 0.000 0.478 209 T N -1.090 113.432 114.554 -0.052 0.000 3.595 209 T HA 0.173 4.522 4.350 -0.001 0.000 0.185 209 T C 0.975 175.653 174.700 -0.037 0.000 0.714 209 T CA -0.033 62.036 62.100 -0.052 0.000 2.571 209 T CB -0.284 68.543 68.868 -0.067 0.000 2.075 209 T HN 0.502 nan 8.240 nan 0.000 0.333 210 R N 1.830 122.299 120.500 -0.051 0.000 2.538 210 R HA 0.288 4.627 4.340 -0.001 0.000 0.282 210 R C 1.347 177.626 176.300 -0.036 0.000 1.009 210 R CA 1.137 57.214 56.100 -0.039 0.000 1.063 210 R CB -0.415 29.847 30.300 -0.062 0.000 0.945 210 R HN 1.061 nan 8.270 nan 0.000 0.414 211 G N 2.443 111.233 108.800 -0.017 0.000 2.179 211 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.260 211 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.260 211 G C 0.694 175.575 174.900 -0.031 0.000 0.977 211 G CA 0.327 45.410 45.100 -0.029 0.000 0.641 211 G HN 1.391 nan 8.290 nan 0.000 0.533 212 G N -1.342 107.448 108.800 -0.016 0.000 2.598 212 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.269 212 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.269 212 G C 1.578 176.443 174.900 -0.057 0.000 1.289 212 G CA 2.455 47.544 45.100 -0.019 0.000 0.926 212 G HN 1.946 nan 8.290 nan 0.000 0.567 213 V N -0.445 119.430 119.914 -0.064 0.000 2.871 213 V HA 0.003 4.123 4.120 -0.001 0.000 0.256 213 V C 2.237 178.280 176.094 -0.084 0.000 1.082 213 V CA 2.519 64.761 62.300 -0.097 0.000 1.105 213 V CB -0.407 31.362 31.823 -0.089 0.000 0.713 213 V HN 0.855 nan 8.190 nan 0.000 0.473 214 N N 1.844 120.518 118.700 -0.043 0.000 2.069 214 N HA -0.134 4.605 4.740 -0.001 0.000 0.191 214 N C 1.857 177.419 175.510 0.087 0.000 1.031 214 N CA 2.328 55.397 53.050 0.032 0.000 0.852 214 N CB -0.529 37.958 38.487 0.000 0.000 1.018 214 N HN 0.631 nan 8.380 nan 0.000 0.423 215 A N 0.226 123.035 122.820 -0.018 0.000 1.877 215 A HA -0.079 4.240 4.320 -0.001 0.000 0.216 215 A C 2.576 180.127 177.584 -0.054 0.000 1.186 215 A CA 1.783 53.798 52.037 -0.037 0.000 0.620 215 A CB -0.964 17.998 19.000 -0.065 0.000 0.822 215 A HN 0.161 nan 8.150 nan 0.000 0.443 216 V N -0.352 119.471 119.914 -0.151 0.000 2.287 216 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 216 V C 2.573 178.398 176.094 -0.449 0.000 1.053 216 V CA 2.047 64.140 62.300 -0.344 0.000 1.027 216 V CB -0.826 30.719 31.823 -0.463 0.000 0.646 216 V HN 0.369 nan 8.190 nan 0.000 0.447 217 V N -0.541 119.200 119.914 -0.289 0.000 2.407 217 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 217 V C 2.376 178.417 176.094 -0.089 0.000 1.055 217 V CA 2.000 64.181 62.300 -0.197 0.000 1.049 217 V CB -0.907 30.835 31.823 -0.134 0.000 0.662 217 V HN 0.636 nan 8.190 nan 0.000 0.455 218 H N 0.017 119.045 119.070 -0.068 0.000 2.387 218 H HA -0.135 4.420 4.556 -0.001 0.000 0.299 218 H C 2.392 177.728 175.328 0.013 0.000 1.090 218 H CA 1.845 57.880 56.048 -0.022 0.000 1.332 218 H CB 0.190 29.931 29.762 -0.035 0.000 1.386 218 H HN 0.573 nan 8.280 nan 0.000 0.516 219 E N 0.040 120.305 120.200 0.110 0.000 2.072 219 E HA -0.108 4.241 4.350 -0.001 0.000 0.190 219 E C 1.960 178.697 176.600 0.227 0.000 0.982 219 E CA 0.417 56.888 56.400 0.118 0.000 0.803 219 E CB -0.011 29.729 29.700 0.067 0.000 0.755 219 E HN 0.212 nan 8.360 nan 0.000 0.453 220 F N 1.130 121.078 119.950 -0.003 0.000 2.069 220 F HA -0.171 4.356 4.527 -0.001 0.000 0.298 220 F C 2.428 178.213 175.800 -0.026 0.000 1.113 220 F CA 1.129 59.117 58.000 -0.019 0.000 1.214 220 F CB -1.184 37.795 39.000 -0.035 0.000 0.978 220 F HN 0.013 nan 8.300 nan 0.000 0.474 221 A N -0.339 122.583 122.820 0.170 0.000 1.933 221 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 221 A C 2.424 180.035 177.584 0.046 0.000 1.175 221 A CA 1.848 53.918 52.037 0.056 0.000 0.628 221 A CB -1.175 17.809 19.000 -0.027 0.000 0.814 221 A HN 0.301 nan 8.150 nan 0.000 0.444 222 A N -0.421 122.440 122.820 0.067 0.000 1.929 222 A HA 0.297 4.617 4.320 -0.001 0.000 0.216 222 A C 2.420 180.032 177.584 0.046 0.000 1.176 222 A CA 1.665 53.735 52.037 0.054 0.000 0.628 222 A CB -0.773 18.266 19.000 0.064 0.000 0.816 222 A HN 0.957 nan 8.150 nan 0.000 0.444 223 A N -0.649 122.208 122.820 0.062 0.000 1.968 223 A HA 0.090 4.409 4.320 -0.001 0.000 0.217 223 A C 1.454 179.044 177.584 0.010 0.000 1.169 223 A CA 1.138 53.200 52.037 0.041 0.000 0.638 223 A CB -1.209 17.827 19.000 0.060 0.000 0.812 223 A HN 1.083 nan 8.150 nan 0.000 0.446 224 C N -2.617 116.682 119.300 -0.001 0.000 2.397 224 C HA 0.775 5.235 4.460 -0.001 0.000 0.343 224 C C 1.214 176.198 174.990 -0.009 0.000 1.188 224 C CA -0.378 58.628 59.018 -0.020 0.000 1.992 224 C CB 0.626 28.336 27.740 -0.050 0.000 2.358 224 C HN 0.523 nan 8.230 nan 0.000 0.518 225 G N 1.044 109.836 108.800 -0.012 0.000 3.392 225 G HA2 0.445 4.405 3.960 -0.001 0.000 0.247 225 G HA3 0.445 4.405 3.960 -0.001 0.000 0.247 225 G C 0.061 174.955 174.900 -0.011 0.000 1.161 225 G CA 0.001 45.096 45.100 -0.008 0.000 1.739 225 G HN 0.984 nan 8.290 nan 0.000 0.619 226 C N -1.204 118.089 119.300 -0.012 0.000 3.090 226 C HA 0.834 5.293 4.460 -0.001 0.000 0.305 226 C C 0.827 175.807 174.990 -0.016 0.000 1.292 226 C CA -0.792 58.217 59.018 -0.015 0.000 1.482 226 C CB 1.529 29.256 27.740 -0.022 0.000 1.897 226 C HN 0.529 nan 8.230 nan 0.000 0.469 227 G N 0.188 108.976 108.800 -0.021 0.000 2.502 227 G HA2 0.774 4.734 3.960 -0.001 0.000 0.305 227 G HA3 0.774 4.734 3.960 -0.001 0.000 0.305 227 G C -1.165 173.717 174.900 -0.029 0.000 1.190 227 G CA -0.376 44.706 45.100 -0.030 0.000 0.933 227 G HN 0.702 nan 8.290 nan 0.000 0.503 228 I N 0.029 120.571 120.570 -0.046 0.000 2.569 228 I HA 0.281 4.450 4.170 -0.001 0.000 0.290 228 I C -0.682 175.405 176.117 -0.049 0.000 1.088 228 I CA -0.447 60.831 61.300 -0.036 0.000 1.047 228 I CB 2.558 40.545 38.000 -0.022 0.000 1.237 228 I HN 0.431 nan 8.210 nan 0.000 0.421 229 E N 6.595 126.776 120.200 -0.032 0.000 2.171 229 E HA 0.648 4.997 4.350 -0.001 0.000 0.271 229 E C -1.121 175.462 176.600 -0.027 0.000 0.916 229 E CA -0.654 55.727 56.400 -0.032 0.000 0.774 229 E CB 2.968 32.654 29.700 -0.023 0.000 1.128 229 E HN 0.397 nan 8.360 nan 0.000 0.403 230 I N 1.537 122.088 120.570 -0.032 0.000 2.509 230 I HA 0.169 4.338 4.170 -0.001 0.000 0.293 230 I C -0.225 175.875 176.117 -0.028 0.000 1.020 230 I CA -0.682 60.601 61.300 -0.029 0.000 1.088 230 I CB 2.168 40.146 38.000 -0.037 0.000 1.267 230 I HN 0.349 nan 8.210 nan 0.000 0.430 231 S N 4.537 120.223 115.700 -0.023 0.000 2.430 231 S HA 0.146 4.615 4.470 -0.001 0.000 0.289 231 S C 0.952 175.535 174.600 -0.028 0.000 1.143 231 S CA -0.346 57.839 58.200 -0.024 0.000 1.067 231 S CB 0.862 64.052 63.200 -0.017 0.000 0.964 231 S HN 0.768 nan 8.310 nan 0.000 0.485 232 E N 3.411 123.590 120.200 -0.035 0.000 2.077 232 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 232 E C 1.850 178.429 176.600 -0.035 0.000 0.989 232 E CA 1.644 58.020 56.400 -0.039 0.000 0.800 232 E CB -0.136 29.535 29.700 -0.049 0.000 0.746 232 E HN 0.876 nan 8.360 nan 0.000 0.452 233 S N -0.047 115.632 115.700 -0.035 0.000 2.447 233 S HA -0.000 4.469 4.470 -0.001 0.000 0.233 233 S C 1.986 176.576 174.600 -0.017 0.000 1.006 233 S CA 0.723 58.906 58.200 -0.029 0.000 0.957 233 S CB 0.126 63.307 63.200 -0.032 0.000 0.773 233 S HN 0.336 nan 8.310 nan 0.000 0.507 234 A N 1.078 123.889 122.820 -0.015 0.000 2.169 234 A HA 0.422 4.741 4.320 -0.001 0.000 0.212 234 A C 0.911 178.492 177.584 -0.004 0.000 1.153 234 A CA -0.087 51.946 52.037 -0.007 0.000 0.756 234 A CB -0.501 18.495 19.000 -0.006 0.000 0.813 234 A HN 0.551 nan 8.150 nan 0.000 0.471 235 L N 2.121 123.338 121.223 -0.010 0.000 2.477 235 L HA 0.199 4.539 4.340 -0.001 0.000 0.272 235 L C -2.127 174.743 176.870 0.001 0.000 1.157 235 L CA -1.475 53.361 54.840 -0.008 0.000 0.889 235 L CB 0.406 42.453 42.059 -0.019 0.000 1.158 235 L HN 0.140 nan 8.230 nan 0.000 0.473 236 P HA 0.201 nan 4.420 nan 0.000 0.286 236 P C -0.925 176.389 177.300 0.024 0.000 1.321 236 P CA -0.160 62.952 63.100 0.020 0.000 0.790 236 P CB 1.157 32.876 31.700 0.030 0.000 0.897 237 V N 4.558 124.487 119.914 0.024 0.000 2.525 237 V HA 0.250 4.369 4.120 -0.001 0.000 0.299 237 V C 0.587 176.702 176.094 0.035 0.000 1.034 237 V CA -0.933 61.388 62.300 0.035 0.000 0.863 237 V CB 1.947 33.788 31.823 0.030 0.000 0.999 237 V HN 0.386 nan 8.190 nan 0.000 0.423 238 K N 4.750 125.175 120.400 0.042 0.000 2.414 238 K HA 0.130 4.449 4.320 -0.001 0.000 0.272 238 K C -1.578 175.042 176.600 0.034 0.000 0.993 238 K CA -1.153 55.156 56.287 0.036 0.000 0.964 238 K CB 0.916 33.439 32.500 0.039 0.000 0.925 238 K HN 0.317 nan 8.250 nan 0.000 0.487 239 P HA -0.236 nan 4.420 nan 0.000 0.216 239 P C 0.929 178.244 177.300 0.026 0.000 1.150 239 P CA 1.564 64.677 63.100 0.023 0.000 0.843 239 P CB 0.134 31.844 31.700 0.017 0.000 0.787 240 A N -0.943 121.892 122.820 0.025 0.000 1.969 240 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 240 A C 2.265 179.868 177.584 0.031 0.000 1.169 240 A CA 1.511 53.561 52.037 0.022 0.000 0.635 240 A CB -1.507 17.502 19.000 0.015 0.000 0.810 240 A HN 0.059 nan 8.150 nan 0.000 0.445 241 V N -0.094 119.849 119.914 0.048 0.000 2.453 241 V HA -0.202 3.917 4.120 -0.001 0.000 0.247 241 V C 2.513 178.670 176.094 0.106 0.000 1.048 241 V CA 1.895 64.247 62.300 0.087 0.000 1.049 241 V CB -0.822 31.072 31.823 0.117 0.000 0.672 241 V HN 0.511 nan 8.190 nan 0.000 0.457 242 R N 0.565 121.106 120.500 0.069 0.000 2.105 242 R HA -0.114 4.225 4.340 -0.001 0.000 0.239 242 R C 2.482 178.813 176.300 0.051 0.000 1.135 242 R CA 1.503 57.636 56.100 0.054 0.000 0.967 242 R CB -0.825 29.494 30.300 0.032 0.000 0.861 242 R HN 0.581 nan 8.270 nan 0.000 0.442 243 G N 0.322 109.148 108.800 0.043 0.000 2.422 243 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.218 243 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.218 243 G C 1.430 176.355 174.900 0.041 0.000 1.146 243 G CA 0.717 45.837 45.100 0.033 0.000 0.769 243 G HN 0.145 nan 8.290 nan 0.000 0.547 244 V N 0.451 120.399 119.914 0.057 0.000 2.453 244 V HA -0.169 3.950 4.120 -0.001 0.000 0.247 244 V C 2.998 179.169 176.094 0.127 0.000 1.048 244 V CA 1.625 63.965 62.300 0.066 0.000 1.049 244 V CB -0.494 31.346 31.823 0.029 0.000 0.672 244 V HN 0.500 nan 8.190 nan 0.000 0.457 245 C N -0.268 119.128 119.300 0.159 0.000 2.422 245 C HA -0.096 4.363 4.460 -0.001 0.000 0.279 245 C C 2.668 177.697 174.990 0.066 0.000 1.305 245 C CA 0.421 59.513 59.018 0.123 0.000 1.757 245 C CB -0.941 26.845 27.740 0.076 0.000 1.962 245 C HN 0.564 nan 8.230 nan 0.000 0.499 246 E N 0.715 120.945 120.200 0.050 0.000 2.106 246 E HA -0.088 4.262 4.350 -0.001 0.000 0.192 246 E C 2.097 178.715 176.600 0.030 0.000 0.984 246 E CA 0.969 57.387 56.400 0.031 0.000 0.806 246 E CB -0.240 29.474 29.700 0.024 0.000 0.750 246 E HN 0.663 nan 8.360 nan 0.000 0.458 247 L N -0.027 121.218 121.223 0.036 0.000 2.084 247 L HA -0.099 4.240 4.340 -0.001 0.000 0.202 247 L C 2.058 178.947 176.870 0.033 0.000 1.074 247 L CA 0.527 55.384 54.840 0.028 0.000 0.757 247 L CB -0.115 41.957 42.059 0.022 0.000 0.918 247 L HN 0.120 nan 8.230 nan 0.000 0.444 248 L N -0.501 120.753 121.223 0.052 0.000 2.509 248 L HA 0.205 4.544 4.340 -0.001 0.000 0.222 248 L C 1.665 178.569 176.870 0.057 0.000 1.123 248 L CA 1.182 56.056 54.840 0.057 0.000 0.856 248 L CB -1.434 40.674 42.059 0.082 0.000 0.985 248 L HN 0.477 nan 8.230 nan 0.000 0.456 249 G N 0.274 109.106 108.800 0.054 0.000 2.166 249 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.260 249 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.260 249 G C 0.501 175.417 174.900 0.028 0.000 0.986 249 G CA 0.519 45.639 45.100 0.034 0.000 0.683 249 G HN 0.332 nan 8.290 nan 0.000 0.527 250 L N -0.281 120.978 121.223 0.060 0.000 2.454 250 L HA 0.543 4.883 4.340 -0.001 0.000 0.256 250 L C 0.338 177.096 176.870 -0.186 0.000 1.136 250 L CA -0.879 53.966 54.840 0.008 0.000 0.804 250 L CB 0.624 42.795 42.059 0.187 0.000 1.181 250 L HN 0.037 nan 8.230 nan 0.000 0.469 251 D N -0.133 120.030 120.400 -0.395 0.000 2.233 251 D HA 0.311 4.950 4.640 -0.001 0.000 0.240 251 D C 0.438 176.190 176.300 -0.913 0.000 1.074 251 D CA -0.286 53.438 54.000 -0.459 0.000 0.838 251 D CB 2.147 42.788 40.800 -0.264 0.000 1.124 251 D HN 0.555 nan 8.370 nan 0.000 0.475 252 A N 4.084 126.516 122.820 -0.645 0.000 2.125 252 A HA -0.085 4.235 4.320 -0.001 0.000 0.219 252 A C 2.162 179.572 177.584 -0.291 0.000 1.156 252 A CA 0.773 52.511 52.037 -0.499 0.000 0.671 252 A CB -0.363 18.581 19.000 -0.093 0.000 0.794 252 A HN 0.723 nan 8.150 nan 0.000 0.459 253 L N -0.414 120.658 121.223 -0.251 0.000 2.275 253 L HA -0.133 4.207 4.340 -0.001 0.000 0.215 253 L C 1.812 178.592 176.870 -0.150 0.000 1.119 253 L CA 0.726 55.477 54.840 -0.150 0.000 0.790 253 L CB -0.342 41.651 42.059 -0.110 0.000 0.919 253 L HN 0.370 nan 8.230 nan 0.000 0.443 254 N N -0.888 117.658 118.700 -0.258 0.000 2.409 254 N HA 0.020 4.759 4.740 -0.001 0.000 0.174 254 N C 0.350 175.849 175.510 -0.019 0.000 1.037 254 N CA 0.210 53.165 53.050 -0.158 0.000 0.898 254 N CB 0.132 38.521 38.487 -0.164 0.000 1.010 254 N HN 0.015 nan 8.380 nan 0.000 0.445 255 F N 1.964 121.908 119.950 -0.009 0.000 2.602 255 F HA 0.188 4.715 4.527 -0.001 0.000 0.367 255 F C 1.347 177.150 175.800 0.005 0.000 1.126 255 F CA -1.564 56.434 58.000 -0.003 0.000 1.321 255 F CB -0.299 38.701 39.000 0.000 0.000 1.094 255 F HN -0.123 nan 8.300 nan 0.000 0.594 256 A N 3.977 126.937 122.820 0.233 0.000 2.445 256 A HA 0.317 4.636 4.320 -0.001 0.000 0.242 256 A C 0.212 177.884 177.584 0.146 0.000 1.075 256 A CA -0.488 51.630 52.037 0.135 0.000 0.777 256 A CB -0.024 19.045 19.000 0.114 0.000 1.013 256 A HN 0.771 nan 8.150 nan 0.000 0.493 257 N N 0.902 119.639 118.700 0.061 0.000 2.272 257 N HA 0.353 5.092 4.740 -0.001 0.000 0.305 257 N C -0.634 174.845 175.510 -0.052 0.000 1.103 257 N CA -0.516 52.562 53.050 0.047 0.000 0.791 257 N CB 1.899 40.407 38.487 0.035 0.000 1.356 257 N HN 0.651 nan 8.380 nan 0.000 0.486 258 E N 0.060 120.218 120.200 -0.070 0.000 2.660 258 E HA 0.242 4.592 4.350 -0.001 0.000 0.216 258 E C 0.213 176.793 176.600 -0.033 0.000 0.986 258 E CA -0.050 56.275 56.400 -0.124 0.000 1.037 258 E CB 0.964 30.478 29.700 -0.309 0.000 1.041 258 E HN 0.837 nan 8.360 nan 0.000 0.480 259 G N 1.020 109.820 108.800 -0.000 0.000 5.542 259 G HA2 0.087 4.046 3.960 -0.001 0.000 0.207 259 G HA3 0.087 4.046 3.960 -0.001 0.000 0.207 259 G C -0.100 174.808 174.900 0.014 0.000 0.764 259 G CA -0.379 44.730 45.100 0.015 0.000 0.692 259 G HN -0.217 nan 8.290 nan 0.000 0.330 260 K N 0.693 121.093 120.400 0.001 0.000 2.371 260 K HA 0.652 4.971 4.320 -0.001 0.000 0.251 260 K C -0.759 175.826 176.600 -0.025 0.000 0.934 260 K CA -0.573 55.712 56.287 -0.004 0.000 0.798 260 K CB 2.766 35.269 32.500 0.005 0.000 1.204 260 K HN 0.108 nan 8.250 nan 0.000 0.427 261 L N 1.273 122.476 121.223 -0.034 0.000 2.334 261 L HA 0.581 4.920 4.340 -0.001 0.000 0.273 261 L C -0.311 176.525 176.870 -0.057 0.000 1.013 261 L CA -1.369 53.441 54.840 -0.051 0.000 0.816 261 L CB 1.871 43.890 42.059 -0.067 0.000 1.278 261 L HN 0.111 nan 8.230 nan 0.000 0.431 262 V N 3.591 123.465 119.914 -0.067 0.000 2.417 262 V HA 0.513 4.632 4.120 -0.001 0.000 0.291 262 V C -0.176 175.931 176.094 0.021 0.000 1.024 262 V CA -0.326 61.938 62.300 -0.060 0.000 0.861 262 V CB 1.782 33.502 31.823 -0.171 0.000 0.985 262 V HN 0.484 nan 8.190 nan 0.000 0.436 263 I N 3.721 124.309 120.570 0.030 0.000 2.499 263 I HA 0.759 4.928 4.170 -0.001 0.000 0.288 263 I C 0.031 176.156 176.117 0.014 0.000 1.048 263 I CA -0.696 60.592 61.300 -0.022 0.000 1.062 263 I CB 2.072 40.000 38.000 -0.120 0.000 1.238 263 I HN 0.643 nan 8.210 nan 0.000 0.426 264 A N 6.309 129.104 122.820 -0.042 0.000 2.304 264 A HA 0.891 5.210 4.320 -0.001 0.000 0.323 264 A C -0.484 177.016 177.584 -0.140 0.000 1.195 264 A CA -0.525 51.456 52.037 -0.092 0.000 0.826 264 A CB 1.295 20.167 19.000 -0.213 0.000 1.184 264 A HN 0.672 nan 8.150 nan 0.000 0.496 265 V N -0.120 119.737 119.914 -0.095 0.000 3.078 265 V HA 0.581 4.701 4.120 -0.001 0.000 0.311 265 V C -0.271 175.790 176.094 -0.055 0.000 1.138 265 V CA -1.059 61.192 62.300 -0.082 0.000 1.007 265 V CB 1.425 33.204 31.823 -0.073 0.000 1.045 265 V HN 0.908 nan 8.190 nan 0.000 0.432 266 E N 1.367 121.544 120.200 -0.039 0.000 2.481 266 E HA 0.023 4.372 4.350 -0.001 0.000 0.263 266 E C 0.942 177.528 176.600 -0.023 0.000 0.992 266 E CA 0.273 56.657 56.400 -0.026 0.000 0.938 266 E CB 0.903 30.596 29.700 -0.012 0.000 0.933 266 E HN 0.709 nan 8.360 nan 0.000 0.453 267 R N 3.533 124.021 120.500 -0.019 0.000 2.117 267 R HA -0.203 4.137 4.340 -0.001 0.000 0.243 267 R C 1.209 177.502 176.300 -0.012 0.000 1.143 267 R CA 1.827 57.918 56.100 -0.016 0.000 0.968 267 R CB -0.024 30.269 30.300 -0.012 0.000 0.863 267 R HN 0.559 nan 8.270 nan 0.000 0.444 268 N N 0.044 118.739 118.700 -0.009 0.000 2.381 268 N HA -0.121 4.618 4.740 -0.001 0.000 0.182 268 N C 1.164 176.671 175.510 -0.005 0.000 1.025 268 N CA 1.111 54.158 53.050 -0.005 0.000 0.888 268 N CB 0.085 38.572 38.487 -0.001 0.000 0.965 268 N HN 0.275 nan 8.380 nan 0.000 0.438 269 A N 0.533 123.348 122.820 -0.009 0.000 2.348 269 A HA 0.510 4.829 4.320 -0.001 0.000 0.224 269 A C 2.208 179.780 177.584 -0.020 0.000 1.227 269 A CA 0.353 52.384 52.037 -0.010 0.000 0.885 269 A CB -0.001 18.995 19.000 -0.007 0.000 0.933 269 A HN 0.234 nan 8.150 nan 0.000 0.506 270 A N 0.494 123.300 122.820 -0.022 0.000 1.883 270 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 270 A C 1.906 179.471 177.584 -0.031 0.000 1.186 270 A CA 1.752 53.771 52.037 -0.030 0.000 0.624 270 A CB -0.331 18.655 19.000 -0.023 0.000 0.822 270 A HN 0.420 nan 8.150 nan 0.000 0.444 271 E N -0.650 119.540 120.200 -0.016 0.000 2.107 271 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 271 E C 2.162 178.754 176.600 -0.013 0.000 0.982 271 E CA 1.252 57.646 56.400 -0.009 0.000 0.809 271 E CB -0.418 29.285 29.700 0.005 0.000 0.756 271 E HN 0.850 nan 8.360 nan 0.000 0.459 272 Q N 0.844 120.637 119.800 -0.011 0.000 2.084 272 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 272 Q C 2.219 178.203 176.000 -0.027 0.000 0.978 272 Q CA 1.433 57.231 55.803 -0.008 0.000 0.844 272 Q CB 0.175 28.913 28.738 0.000 0.000 0.898 272 Q HN 0.075 nan 8.270 nan 0.000 0.426 273 V N 1.111 120.999 119.914 -0.043 0.000 2.343 273 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 273 V C 2.406 178.428 176.094 -0.121 0.000 1.051 273 V CA 1.460 63.718 62.300 -0.069 0.000 1.036 273 V CB -0.572 31.205 31.823 -0.076 0.000 0.654 273 V HN 0.423 nan 8.190 nan 0.000 0.451 274 L N 0.002 121.137 121.223 -0.146 0.000 1.989 274 L HA -0.243 4.096 4.340 -0.001 0.000 0.211 274 L C 2.752 179.413 176.870 -0.350 0.000 1.071 274 L CA 1.990 56.651 54.840 -0.299 0.000 0.749 274 L CB -0.785 41.157 42.059 -0.195 0.000 0.890 274 L HN 0.404 nan 8.230 nan 0.000 0.431 275 A N -0.368 122.389 122.820 -0.105 0.000 1.902 275 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 275 A C 2.481 180.072 177.584 0.013 0.000 1.181 275 A CA 1.781 53.825 52.037 0.011 0.000 0.623 275 A CB -0.693 18.330 19.000 0.039 0.000 0.818 275 A HN 0.469 nan 8.150 nan 0.000 0.443 276 A N -0.579 122.231 122.820 -0.018 0.000 1.877 276 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 276 A C 2.025 179.615 177.584 0.011 0.000 1.186 276 A CA 1.753 53.794 52.037 0.006 0.000 0.620 276 A CB -0.580 18.418 19.000 -0.003 0.000 0.822 276 A HN 0.387 nan 8.150 nan 0.000 0.443 277 L N -0.373 120.815 121.223 -0.058 0.000 1.989 277 L HA -0.181 4.159 4.340 -0.001 0.000 0.211 277 L C 2.398 179.303 176.870 0.058 0.000 1.071 277 L CA 1.955 56.765 54.840 -0.050 0.000 0.749 277 L CB -1.580 40.385 42.059 -0.157 0.000 0.890 277 L HN 0.495 nan 8.230 nan 0.000 0.431 278 H N -0.953 118.143 119.070 0.044 0.000 2.489 278 H HA -0.045 4.510 4.556 -0.001 0.000 0.295 278 H C 2.363 177.721 175.328 0.050 0.000 1.082 278 H CA 1.251 57.324 56.048 0.042 0.000 1.295 278 H CB -0.339 29.439 29.762 0.027 0.000 1.380 278 H HN 0.459 nan 8.280 nan 0.000 0.548 279 S N -0.412 115.391 115.700 0.171 0.000 2.489 279 S HA -0.084 4.386 4.470 -0.001 0.000 0.228 279 S C 0.956 175.626 174.600 0.117 0.000 0.995 279 S CA 0.019 58.290 58.200 0.119 0.000 0.934 279 S CB -0.047 63.209 63.200 0.094 0.000 0.771 279 S HN 0.418 nan 8.310 nan 0.000 0.522 280 H N 2.532 121.634 119.070 0.053 0.000 2.463 280 H HA 0.330 4.885 4.556 -0.001 0.000 0.332 280 H C -2.278 173.078 175.328 0.047 0.000 1.127 280 H CA -1.798 54.274 56.048 0.041 0.000 1.238 280 H CB 2.102 31.883 29.762 0.032 0.000 1.478 280 H HN 0.028 nan 8.280 nan 0.000 0.499 281 P HA -0.026 nan 4.420 nan 0.000 0.244 281 P C 1.018 178.397 177.300 0.132 0.000 1.211 281 P CA 0.545 63.636 63.100 -0.015 0.000 0.760 281 P CB 0.210 31.848 31.700 -0.104 0.000 0.961 282 L N -2.417 119.018 121.223 0.353 0.000 2.556 282 L HA 0.298 4.638 4.340 -0.001 0.000 0.226 282 L C 1.698 178.649 176.870 0.135 0.000 1.089 282 L CA 0.752 55.740 54.840 0.248 0.000 0.864 282 L CB -0.102 42.116 42.059 0.266 0.000 1.067 282 L HN 0.148 nan 8.230 nan 0.000 0.477 283 G N 1.107 109.982 108.800 0.126 0.000 1.801 283 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.203 283 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.203 283 G C 0.842 175.859 174.900 0.196 0.000 2.274 283 G CA 0.105 45.308 45.100 0.172 0.000 1.481 283 G HN 0.197 nan 8.290 nan 0.000 0.471 284 K N 0.504 121.008 120.400 0.174 0.000 2.211 284 K HA 0.105 4.424 4.320 -0.001 0.000 0.203 284 K C 0.848 177.550 176.600 0.171 0.000 1.050 284 K CA 1.822 58.209 56.287 0.168 0.000 0.945 284 K CB 0.041 32.577 32.500 0.060 0.000 0.732 284 K HN 0.288 nan 8.250 nan 0.000 0.451 285 D N 1.333 121.824 120.400 0.152 0.000 2.342 285 D HA 0.152 4.791 4.640 -0.001 0.000 0.221 285 D C -0.061 176.343 176.300 0.174 0.000 1.101 285 D CA 0.059 54.135 54.000 0.127 0.000 0.837 285 D CB 0.479 41.323 40.800 0.074 0.000 0.938 285 D HN 0.345 nan 8.370 nan 0.000 0.508 286 A N 0.933 123.889 122.820 0.226 0.000 2.561 286 A HA 0.446 4.765 4.320 -0.001 0.000 0.234 286 A C 0.324 177.983 177.584 0.125 0.000 1.055 286 A CA 0.305 52.396 52.037 0.089 0.000 0.756 286 A CB 0.354 19.296 19.000 -0.096 0.000 0.986 286 A HN 0.208 nan 8.150 nan 0.000 0.505 287 A N 1.791 124.636 122.820 0.042 0.000 2.574 287 A HA 0.582 4.902 4.320 -0.001 0.000 0.297 287 A C -0.688 176.900 177.584 0.008 0.000 1.062 287 A CA -0.559 51.505 52.037 0.045 0.000 0.686 287 A CB 0.768 19.801 19.000 0.055 0.000 1.285 287 A HN 1.317 nan 8.150 nan 0.000 0.403 288 L N 2.921 124.148 121.223 0.008 0.000 2.418 288 L HA 0.397 4.737 4.340 -0.001 0.000 0.274 288 L C 0.846 177.716 176.870 -0.000 0.000 1.135 288 L CA 0.101 54.939 54.840 -0.002 0.000 0.870 288 L CB 0.371 42.431 42.059 0.000 0.000 1.154 288 L HN 0.779 nan 8.230 nan 0.000 0.462 289 I N 1.344 121.911 120.570 -0.005 0.000 4.288 289 I HA 0.601 4.770 4.170 -0.001 0.000 0.331 289 I C 0.583 176.694 176.117 -0.010 0.000 1.322 289 I CA 0.191 61.487 61.300 -0.008 0.000 1.149 289 I CB 0.586 38.578 38.000 -0.012 0.000 1.112 289 I HN 0.593 nan 8.210 nan 0.000 0.403 290 G N 0.536 109.332 108.800 -0.007 0.000 2.428 290 G HA2 0.427 4.386 3.960 -0.001 0.000 0.305 290 G HA3 0.427 4.386 3.960 -0.001 0.000 0.305 290 G C -2.050 172.848 174.900 -0.004 0.000 1.260 290 G CA -0.454 44.642 45.100 -0.007 0.000 0.853 290 G HN 0.139 nan 8.290 nan 0.000 0.480 291 E N -0.906 119.291 120.200 -0.005 0.000 2.343 291 E HA 0.499 4.849 4.350 -0.001 0.000 0.278 291 E C -1.135 175.461 176.600 -0.007 0.000 0.910 291 E CA -0.631 55.765 56.400 -0.007 0.000 0.757 291 E CB 2.880 32.574 29.700 -0.010 0.000 1.218 291 E HN 0.334 nan 8.360 nan 0.000 0.435 292 V N 3.718 123.626 119.914 -0.010 0.000 2.488 292 V HA 0.242 4.362 4.120 -0.001 0.000 0.277 292 V C 0.432 176.515 176.094 -0.018 0.000 1.046 292 V CA -0.268 62.023 62.300 -0.015 0.000 0.986 292 V CB 0.589 32.395 31.823 -0.028 0.000 0.989 292 V HN 0.448 nan 8.190 nan 0.000 0.475 293 V N 1.814 121.717 119.914 -0.018 0.000 3.113 293 V HA 0.576 4.696 4.120 -0.001 0.000 0.316 293 V C 0.846 176.929 176.094 -0.017 0.000 1.125 293 V CA -0.581 61.709 62.300 -0.017 0.000 1.026 293 V CB 2.051 33.864 31.823 -0.016 0.000 1.080 293 V HN 0.689 nan 8.190 nan 0.000 0.444 294 E N 0.395 120.586 120.200 -0.015 0.000 2.072 294 E HA -0.063 4.287 4.350 -0.001 0.000 0.190 294 E C 1.192 177.784 176.600 -0.013 0.000 0.982 294 E CA 0.379 56.770 56.400 -0.014 0.000 0.803 294 E CB 0.264 29.957 29.700 -0.012 0.000 0.755 294 E HN 0.661 nan 8.360 nan 0.000 0.453 295 R N 1.879 122.371 120.500 -0.013 0.000 2.449 295 R HA 0.012 4.352 4.340 -0.001 0.000 0.296 295 R C -0.267 176.023 176.300 -0.016 0.000 1.047 295 R CA 0.038 56.131 56.100 -0.013 0.000 1.018 295 R CB 0.480 30.773 30.300 -0.012 0.000 0.962 295 R HN -0.193 nan 8.270 nan 0.000 0.428 296 K N 2.395 122.787 120.400 -0.014 0.000 2.286 296 K HA 0.293 4.612 4.320 -0.001 0.000 0.256 296 K C -0.023 176.564 176.600 -0.023 0.000 0.999 296 K CA 1.238 57.515 56.287 -0.016 0.000 0.908 296 K CB 0.674 33.169 32.500 -0.009 0.000 0.981 296 K HN 0.927 nan 8.250 nan 0.000 0.500 297 G N -0.919 107.862 108.800 -0.032 0.000 2.662 297 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.686 297 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.686 297 G C -1.272 173.571 174.900 -0.095 0.000 1.271 297 G CA -0.925 44.146 45.100 -0.048 0.000 0.816 297 G HN 0.409 nan 8.290 nan 0.000 0.608 298 V N 1.372 121.191 119.914 -0.158 0.000 2.427 298 V HA 0.801 4.920 4.120 -0.001 0.000 0.286 298 V C 0.703 176.727 176.094 -0.117 0.000 1.034 298 V CA -0.364 61.800 62.300 -0.227 0.000 0.893 298 V CB 1.558 33.028 31.823 -0.588 0.000 0.982 298 V HN 0.851 nan 8.190 nan 0.000 0.452 299 R N 3.098 123.546 120.500 -0.086 0.000 2.686 299 R HA 0.707 5.047 4.340 -0.001 0.000 0.283 299 R C -1.629 174.645 176.300 -0.044 0.000 0.978 299 R CA -0.852 55.218 56.100 -0.049 0.000 0.897 299 R CB 2.329 32.607 30.300 -0.037 0.000 1.192 299 R HN 0.593 nan 8.270 nan 0.000 0.457 300 L N 1.927 123.130 121.223 -0.033 0.000 2.333 300 L HA 0.623 4.963 4.340 -0.001 0.000 0.280 300 L C -0.854 175.998 176.870 -0.030 0.000 1.004 300 L CA -0.164 54.656 54.840 -0.033 0.000 0.820 300 L CB 1.839 43.878 42.059 -0.033 0.000 1.247 300 L HN 0.787 nan 8.230 nan 0.000 0.416 301 A N 4.371 127.173 122.820 -0.030 0.000 2.415 301 A HA 0.633 4.953 4.320 -0.001 0.000 0.309 301 A C 0.565 178.123 177.584 -0.042 0.000 1.356 301 A CA 0.218 52.238 52.037 -0.028 0.000 0.998 301 A CB -0.466 18.521 19.000 -0.021 0.000 1.145 301 A HN 0.915 nan 8.150 nan 0.000 0.545 302 G N 1.150 109.920 108.800 -0.050 0.000 2.666 302 G HA2 0.448 4.407 3.960 -0.001 0.000 0.207 302 G HA3 0.448 4.407 3.960 -0.001 0.000 0.207 302 G C 0.053 174.875 174.900 -0.131 0.000 1.481 302 G CA -0.637 44.413 45.100 -0.083 0.000 1.071 302 G HN 0.531 nan 8.290 nan 0.000 0.572 303 L N -0.345 120.738 121.223 -0.234 0.000 2.514 303 L HA 0.167 4.506 4.340 -0.001 0.000 0.280 303 L C 0.246 176.858 176.870 -0.431 0.000 1.223 303 L CA 0.417 54.950 54.840 -0.510 0.000 0.864 303 L CB -0.742 40.807 42.059 -0.850 0.000 1.118 303 L HN 0.626 nan 8.230 nan 0.000 0.494 304 Y N 1.319 121.616 120.300 -0.005 0.000 4.409 304 Y HA -0.191 4.358 4.550 -0.001 0.000 0.228 304 Y C 1.503 177.399 175.900 -0.005 0.000 1.108 304 Y CA 0.952 59.049 58.100 -0.004 0.000 1.955 304 Y CB -2.319 36.138 38.460 -0.004 0.000 1.615 304 Y HN 0.872 nan 8.280 nan 0.000 0.665 305 G N -1.457 107.382 108.800 0.064 0.000 2.160 305 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.251 305 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.251 305 G C -0.058 174.867 174.900 0.041 0.000 1.008 305 G CA -0.085 45.040 45.100 0.041 0.000 0.724 305 G HN 0.698 nan 8.290 nan 0.000 0.514 306 V N 0.284 120.226 119.914 0.047 0.000 2.470 306 V HA 0.355 4.474 4.120 -0.001 0.000 0.276 306 V C 0.696 176.797 176.094 0.011 0.000 1.040 306 V CA 0.136 62.461 62.300 0.042 0.000 1.008 306 V CB 1.253 33.114 31.823 0.064 0.000 0.990 306 V HN 0.319 nan 8.190 nan 0.000 0.477 307 K N 5.484 125.889 120.400 0.008 0.000 2.253 307 K HA 0.553 4.873 4.320 -0.001 0.000 0.277 307 K C -0.235 176.362 176.600 -0.005 0.000 1.053 307 K CA -0.144 56.140 56.287 -0.004 0.000 0.892 307 K CB 0.916 33.413 32.500 -0.006 0.000 1.102 307 K HN 0.587 nan 8.250 nan 0.000 0.469 308 R N 1.563 122.057 120.500 -0.011 0.000 2.670 308 R HA 0.360 4.699 4.340 -0.001 0.000 0.289 308 R C -0.556 175.735 176.300 -0.015 0.000 0.965 308 R CA -0.910 55.184 56.100 -0.011 0.000 0.899 308 R CB 1.792 32.085 30.300 -0.012 0.000 1.173 308 R HN 0.495 nan 8.270 nan 0.000 0.456 309 T N 2.927 117.474 114.554 -0.012 0.000 2.891 309 T HA -0.051 4.299 4.350 -0.001 0.000 0.296 309 T C 0.078 174.777 174.700 -0.002 0.000 1.025 309 T CA 0.422 62.517 62.100 -0.008 0.000 1.149 309 T CB 0.235 69.102 68.868 -0.003 0.000 1.007 309 T HN 0.192 nan 8.240 nan 0.000 0.528 310 L N 4.403 125.635 121.223 0.015 0.000 2.276 310 L HA 0.294 4.633 4.340 -0.001 0.000 0.286 310 L C -0.344 176.610 176.870 0.140 0.000 1.024 310 L CA -0.694 54.174 54.840 0.047 0.000 0.826 310 L CB 0.888 42.969 42.059 0.037 0.000 1.211 310 L HN 0.608 nan 8.230 nan 0.000 0.422 311 D N 3.971 124.394 120.400 0.038 0.000 2.255 311 D HA 0.206 4.845 4.640 -0.001 0.000 0.249 311 D C 0.140 176.369 176.300 -0.117 0.000 1.078 311 D CA -0.428 53.554 54.000 -0.030 0.000 0.896 311 D CB 1.976 42.708 40.800 -0.113 0.000 1.194 311 D HN 0.213 nan 8.370 nan 0.000 0.429 312 L N 3.572 124.622 121.223 -0.288 0.000 2.485 312 L HA 0.121 4.461 4.340 -0.001 0.000 0.275 312 L C -1.749 175.039 176.870 -0.136 0.000 1.207 312 L CA -1.194 53.468 54.840 -0.296 0.000 0.855 312 L CB -0.645 41.194 42.059 -0.367 0.000 1.114 312 L HN 0.192 nan 8.230 nan 0.000 0.485 313 P HA 0.043 nan 4.420 nan 0.000 0.266 313 P C 0.483 177.891 177.300 0.179 0.000 1.215 313 P CA 0.017 63.190 63.100 0.121 0.000 0.763 313 P CB 0.044 31.789 31.700 0.075 0.000 0.806 314 H N 2.700 121.737 119.070 -0.054 0.000 2.289 314 H HA -0.052 4.503 4.556 -0.001 0.000 0.296 314 H C 0.882 176.189 175.328 -0.036 0.000 1.091 314 H CA 0.199 56.221 56.048 -0.043 0.000 1.274 314 H CB -0.480 29.262 29.762 -0.033 0.000 1.364 314 H HN 0.472 nan 8.280 nan 0.000 0.490 315 A N 1.533 124.276 122.820 -0.128 0.000 2.366 315 A HA 0.066 4.385 4.320 -0.001 0.000 0.249 315 A C 0.110 177.657 177.584 -0.062 0.000 1.084 315 A CA -0.424 51.513 52.037 -0.166 0.000 0.794 315 A CB 0.264 19.099 19.000 -0.275 0.000 1.034 315 A HN 0.531 nan 8.150 nan 0.000 0.491 316 E N 1.615 121.781 120.200 -0.055 0.000 2.338 316 E HA 0.264 4.613 4.350 -0.001 0.000 0.272 316 E C -1.710 174.874 176.600 -0.026 0.000 1.029 316 E CA -1.263 55.116 56.400 -0.036 0.000 0.872 316 E CB 0.395 30.074 29.700 -0.035 0.000 1.015 316 E HN 0.562 nan 8.360 nan 0.000 0.417 317 P HA 0.018 nan 4.420 nan 0.000 0.274 317 P C -0.446 176.850 177.300 -0.006 0.000 1.260 317 P CA -0.539 62.567 63.100 0.010 0.000 0.793 317 P CB 0.542 32.257 31.700 0.025 0.000 1.048 318 L N 2.577 123.797 121.223 -0.005 0.000 2.559 318 L HA 0.143 4.483 4.340 -0.001 0.000 0.274 318 L C -1.928 174.925 176.870 -0.028 0.000 1.205 318 L CA -1.026 53.800 54.840 -0.023 0.000 0.907 318 L CB -0.610 41.426 42.059 -0.038 0.000 1.153 318 L HN 0.307 nan 8.230 nan 0.000 0.490 319 P HA 0.104 nan 4.420 nan 0.000 0.272 319 P C -0.665 176.616 177.300 -0.031 0.000 1.240 319 P CA -0.289 62.792 63.100 -0.032 0.000 0.791 319 P CB 0.465 32.148 31.700 -0.028 0.000 0.978 320 R N -0.139 120.339 120.500 -0.037 0.000 3.656 320 R HA -0.145 4.195 4.340 -0.001 0.000 0.297 320 R C 1.055 177.338 176.300 -0.029 0.000 1.166 320 R CA 0.180 56.266 56.100 -0.023 0.000 0.799 320 R CB -2.564 27.741 30.300 0.009 0.000 1.285 320 R HN 0.466 nan 8.270 nan 0.000 0.477 321 I N -0.675 119.874 120.570 -0.034 0.000 2.761 321 I HA -0.126 4.044 4.170 -0.001 0.000 0.261 321 I C 1.106 177.264 176.117 0.068 0.000 1.198 321 I CA 1.026 62.307 61.300 -0.032 0.000 1.482 321 I CB 0.200 38.185 38.000 -0.025 0.000 1.100 321 I HN 0.282 nan 8.210 nan 0.000 0.445 322 C N 0.000 119.317 119.300 0.029 0.000 2.653 322 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 322 C CA 0.000 59.040 59.018 0.037 0.000 1.963 322 C CB 0.000 27.716 27.740 -0.040 0.000 2.134 322 C HN 0.000 nan 8.230 nan 0.000 0.568