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 2o8l_1_A DATA FIRST_RESID 1 DATA SEQUENCE VILPNNDRHQ ITDTTNGHYA PVTYIQVEAP TGTFIASGVV VGKDTLLTNK DATA SEQUENCE HVVDATHGDP HALKAFPSAI NQDNYPNGGF TAEQITKYSG EGDLAIVKFS DATA SEQUENCE PNEQNKHIGE VVKPATMSNN AETQTNQNIT VTGYPGDKPV ATMWESKGKI DATA SEQUENCE TYLKGEAMQY DLSTTGGNSG SPVFNEKNEV IGIHWGGVPN EFNGAVFINE DATA SEQUENCE NVRNFLKQNI EDINFA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.076 176.094 -0.030 0.000 1.182 1 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 1 V CB 0.000 31.773 31.823 -0.084 0.000 1.184 2 I N 3.541 124.089 120.570 -0.037 0.000 2.395 2 I HA 0.582 4.753 4.170 0.001 0.000 0.289 2 I C -0.251 175.852 176.117 -0.023 0.000 1.023 2 I CA -0.179 61.102 61.300 -0.033 0.000 1.350 2 I CB 1.177 39.151 38.000 -0.043 0.000 1.409 2 I HN 0.500 nan 8.210 nan 0.000 0.507 3 L N 8.517 129.736 121.223 -0.007 0.000 2.279 3 L HA 0.501 4.841 4.340 0.001 0.000 0.262 3 L C -1.536 175.340 176.870 0.010 0.000 1.019 3 L CA -2.118 52.726 54.840 0.006 0.000 0.823 3 L CB 1.053 43.131 42.059 0.032 0.000 1.358 3 L HN 0.180 nan 8.230 nan 0.000 0.432 4 P HA -0.127 nan 4.420 nan 0.000 0.217 4 P C 0.056 177.368 177.300 0.020 0.000 1.148 4 P CA 1.049 64.159 63.100 0.015 0.000 0.828 4 P CB 0.146 31.858 31.700 0.020 0.000 0.783 5 N N 0.589 119.308 118.700 0.032 0.000 2.415 5 N HA 0.015 4.756 4.740 0.001 0.000 0.246 5 N C -0.804 174.725 175.510 0.032 0.000 1.078 5 N CA -0.100 52.973 53.050 0.038 0.000 0.942 5 N CB -0.973 37.545 38.487 0.053 0.000 1.140 5 N HN -0.067 nan 8.380 nan 0.000 0.501 6 N N 3.013 121.726 118.700 0.021 0.000 2.804 6 N HA 0.072 4.812 4.740 0.001 0.000 0.251 6 N C -1.726 173.795 175.510 0.019 0.000 1.250 6 N CA -0.430 52.624 53.050 0.007 0.000 0.820 6 N CB 0.296 38.773 38.487 -0.017 0.000 1.156 6 N HN 0.401 nan 8.380 nan 0.000 0.512 7 D N 2.708 123.140 120.400 0.053 0.000 2.462 7 D HA 0.293 4.933 4.640 0.001 0.000 0.249 7 D C -0.858 175.542 176.300 0.166 0.000 1.117 7 D CA -0.162 53.896 54.000 0.096 0.000 0.900 7 D CB 0.462 41.335 40.800 0.121 0.000 1.039 7 D HN 0.425 nan 8.370 nan 0.000 0.516 8 R N 2.495 123.078 120.500 0.138 0.000 2.628 8 R HA 0.469 4.809 4.340 0.001 0.000 0.288 8 R C -0.501 175.986 176.300 0.311 0.000 0.980 8 R CA -0.776 55.496 56.100 0.286 0.000 0.891 8 R CB 2.332 32.753 30.300 0.202 0.000 1.188 8 R HN 0.424 nan 8.270 nan 0.000 0.450 9 H N 1.443 120.680 119.070 0.279 0.000 2.600 9 H HA 0.139 4.695 4.556 -0.001 0.000 0.357 9 H C -0.869 174.268 175.328 -0.319 0.000 1.106 9 H CA -0.744 55.324 56.048 0.033 0.000 1.193 9 H CB 2.873 32.610 29.762 -0.042 0.000 1.594 9 H HN 0.368 nan 8.280 nan 0.000 0.526 10 Q N 3.046 122.356 119.800 -0.817 0.000 2.286 10 Q HA 0.188 4.529 4.340 0.001 0.000 0.257 10 Q C -0.592 174.970 176.000 -0.729 0.000 0.941 10 Q CA -0.639 54.315 55.803 -1.416 0.000 0.912 10 Q CB 0.549 28.325 28.738 -1.604 0.000 1.192 10 Q HN 0.430 nan 8.270 nan 0.000 0.410 11 I N 4.739 124.888 120.570 -0.701 0.000 2.304 11 I HA 0.072 4.242 4.170 0.001 0.000 0.291 11 I C 1.251 177.092 176.117 -0.460 0.000 1.018 11 I CA 0.007 60.944 61.300 -0.606 0.000 1.260 11 I CB 0.585 38.089 38.000 -0.826 0.000 1.390 11 I HN 0.818 nan 8.210 nan 0.000 0.475 12 T N 0.125 114.468 114.554 -0.352 0.000 3.034 12 T HA 0.033 4.383 4.350 0.001 0.000 0.248 12 T C 0.724 175.320 174.700 -0.174 0.000 1.040 12 T CA 0.088 62.046 62.100 -0.236 0.000 1.107 12 T CB 0.108 68.861 68.868 -0.191 0.000 0.932 12 T HN 0.374 nan 8.240 nan 0.000 0.474 13 D N 3.158 123.445 120.400 -0.188 0.000 2.631 13 D HA 0.181 4.821 4.640 0.001 0.000 0.227 13 D C 1.467 177.692 176.300 -0.125 0.000 1.146 13 D CA 0.015 53.946 54.000 -0.116 0.000 1.009 13 D CB 0.497 41.245 40.800 -0.088 0.000 1.057 13 D HN 0.440 nan 8.370 nan 0.000 0.509 14 T N -1.827 112.668 114.554 -0.097 0.000 3.072 14 T HA -0.129 4.221 4.350 0.001 0.000 0.266 14 T C 1.514 176.238 174.700 0.039 0.000 1.127 14 T CA 1.141 63.205 62.100 -0.060 0.000 1.107 14 T CB -0.236 68.636 68.868 0.007 0.000 0.910 14 T HN 0.267 nan 8.240 nan 0.000 0.513 15 T N -1.381 113.194 114.554 0.036 0.000 3.105 15 T HA 0.240 4.590 4.350 0.001 0.000 0.253 15 T C 0.488 175.215 174.700 0.045 0.000 1.047 15 T CA -0.658 61.474 62.100 0.053 0.000 0.944 15 T CB -0.325 68.573 68.868 0.050 0.000 1.016 15 T HN 0.208 nan 8.240 nan 0.000 0.544 16 N N 1.724 120.456 118.700 0.052 0.000 2.422 16 N HA 0.497 5.237 4.740 0.001 0.000 0.264 16 N C 1.048 176.595 175.510 0.062 0.000 1.063 16 N CA 1.299 54.380 53.050 0.052 0.000 0.959 16 N CB 0.597 39.112 38.487 0.046 0.000 1.087 16 N HN 0.566 nan 8.380 nan 0.000 0.483 17 G N 3.451 112.259 108.800 0.014 0.000 2.528 17 G HA2 -0.344 3.617 3.960 0.001 0.000 0.262 17 G HA3 -0.344 3.617 3.960 0.001 0.000 0.262 17 G C 0.767 175.607 174.900 -0.099 0.000 1.200 17 G CA 0.504 45.589 45.100 -0.025 0.000 0.951 17 G HN 0.900 nan 8.290 nan 0.000 0.566 18 H N 0.376 119.231 119.070 -0.357 0.000 2.546 18 H HA 0.067 4.623 4.556 0.000 0.000 0.277 18 H C 2.087 177.153 175.328 -0.436 0.000 1.004 18 H CA 1.861 57.634 56.048 -0.458 0.000 1.231 18 H CB -0.269 29.067 29.762 -0.710 0.000 1.382 18 H HN 0.656 nan 8.280 nan 0.000 0.580 19 Y N 1.055 120.998 120.300 -0.595 0.000 2.516 19 Y HA 0.129 4.679 4.550 0.000 0.000 0.291 19 Y C 2.906 178.735 175.900 -0.118 0.000 1.131 19 Y CA 0.524 58.362 58.100 -0.438 0.000 1.281 19 Y CB 0.085 38.316 38.460 -0.381 0.000 1.013 19 Y HN 0.370 nan 8.280 nan 0.000 0.554 20 A N 1.373 124.221 122.820 0.048 0.000 1.908 20 A HA -0.150 4.171 4.320 0.001 0.000 0.218 20 A C -0.257 177.385 177.584 0.097 0.000 1.181 20 A CA 1.495 53.580 52.037 0.080 0.000 0.627 20 A CB -1.713 17.316 19.000 0.048 0.000 0.818 20 A HN 0.239 nan 8.150 nan 0.000 0.445 21 P HA 0.078 nan 4.420 nan 0.000 0.237 21 P C -0.004 177.389 177.300 0.155 0.000 1.178 21 P CA 0.386 63.540 63.100 0.090 0.000 0.766 21 P CB -0.253 31.496 31.700 0.082 0.000 0.876 22 V N 1.060 121.115 119.914 0.235 0.000 2.529 22 V HA 0.067 4.187 4.120 0.001 0.000 0.292 22 V C 0.714 177.037 176.094 0.382 0.000 1.028 22 V CA 1.014 63.503 62.300 0.314 0.000 1.074 22 V CB -0.030 31.997 31.823 0.339 0.000 0.958 22 V HN 0.088 nan 8.190 nan 0.000 0.481 23 T N 4.888 119.675 114.554 0.388 0.000 2.876 23 T HA 0.433 4.783 4.350 0.001 0.000 0.289 23 T C -1.026 173.795 174.700 0.201 0.000 1.014 23 T CA -0.347 61.911 62.100 0.263 0.000 0.986 23 T CB 1.322 70.236 68.868 0.076 0.000 1.021 23 T HN 0.528 nan 8.240 nan 0.000 0.458 24 Y N 3.495 123.582 120.300 -0.354 0.000 2.320 24 Y HA 0.686 5.237 4.550 0.001 0.000 0.334 24 Y C -0.939 174.917 175.900 -0.073 0.000 1.055 24 Y CA -1.338 56.374 58.100 -0.645 0.000 1.143 24 Y CB 0.421 38.199 38.460 -1.137 0.000 1.193 24 Y HN 0.543 nan 8.280 nan 0.000 0.477 25 I N 6.494 126.682 120.570 -0.636 0.000 2.433 25 I HA 0.327 4.497 4.170 0.001 0.000 0.292 25 I C -0.929 174.858 176.117 -0.551 0.000 1.001 25 I CA -0.749 60.314 61.300 -0.395 0.000 1.119 25 I CB 1.805 39.758 38.000 -0.079 0.000 1.289 25 I HN 0.530 nan 8.210 nan 0.000 0.438 26 Q N 5.414 125.048 119.800 -0.277 0.000 2.325 26 Q HA 0.466 4.806 4.340 0.001 0.000 0.270 26 Q C -1.204 174.826 176.000 0.050 0.000 1.020 26 Q CA -0.733 55.028 55.803 -0.070 0.000 0.785 26 Q CB 3.197 31.983 28.738 0.079 0.000 1.259 26 Q HN 0.393 nan 8.270 nan 0.000 0.452 27 V N 3.223 123.201 119.914 0.106 0.000 2.334 27 V HA 0.111 4.232 4.120 0.001 0.000 0.267 27 V C 0.020 176.170 176.094 0.093 0.000 1.040 27 V CA -0.364 61.980 62.300 0.074 0.000 0.866 27 V CB 0.851 32.699 31.823 0.040 0.000 1.019 27 V HN 0.736 nan 8.190 nan 0.000 0.468 28 E N 4.154 124.401 120.200 0.079 0.000 2.028 28 E HA 0.466 4.817 4.350 0.001 0.000 0.275 28 E C 0.347 176.992 176.600 0.076 0.000 1.171 28 E CA -0.189 56.266 56.400 0.092 0.000 1.186 28 E CB 0.804 30.566 29.700 0.103 0.000 1.256 28 E HN 0.787 nan 8.360 nan 0.000 0.474 29 A N 3.060 125.925 122.820 0.074 0.000 2.304 29 A HA 0.299 4.620 4.320 0.001 0.000 0.271 29 A C -1.281 176.374 177.584 0.119 0.000 1.091 29 A CA -1.260 50.830 52.037 0.088 0.000 0.812 29 A CB 0.242 19.280 19.000 0.064 0.000 1.056 29 A HN 0.262 nan 8.150 nan 0.000 0.489 30 P HA -0.113 nan 4.420 nan 0.000 0.222 30 P C 1.106 178.468 177.300 0.104 0.000 1.147 30 P CA 1.825 64.986 63.100 0.101 0.000 0.790 30 P CB -0.208 31.545 31.700 0.089 0.000 0.780 31 T N -4.288 110.349 114.554 0.139 0.000 3.100 31 T HA 0.431 4.782 4.350 0.001 0.000 0.253 31 T C 0.980 175.753 174.700 0.123 0.000 1.118 31 T CA 0.351 62.526 62.100 0.126 0.000 1.058 31 T CB -0.161 68.801 68.868 0.156 0.000 0.953 31 T HN 0.306 nan 8.240 nan 0.000 0.515 32 G N -0.110 108.767 108.800 0.128 0.000 2.361 32 G HA2 0.360 4.321 3.960 0.001 0.000 0.305 32 G HA3 0.360 4.321 3.960 0.001 0.000 0.305 32 G C -1.282 173.697 174.900 0.133 0.000 1.367 32 G CA -0.813 44.357 45.100 0.117 0.000 0.951 32 G HN 0.185 nan 8.290 nan 0.000 0.615 33 T N 0.763 115.391 114.554 0.123 0.000 2.758 33 T HA 0.532 4.882 4.350 0.001 0.000 0.285 33 T C -0.783 174.011 174.700 0.157 0.000 0.981 33 T CA -0.107 62.076 62.100 0.139 0.000 0.965 33 T CB 1.205 70.146 68.868 0.121 0.000 0.927 33 T HN 0.562 nan 8.240 nan 0.000 0.448 34 F N 5.609 125.588 119.950 0.047 0.000 2.404 34 F HA 0.539 5.067 4.527 0.001 0.000 0.358 34 F C 0.188 176.016 175.800 0.047 0.000 1.120 34 F CA -1.253 56.781 58.000 0.056 0.000 1.144 34 F CB 0.300 39.323 39.000 0.038 0.000 1.133 34 F HN 0.509 nan 8.300 nan 0.000 0.495 35 I N 3.928 124.438 120.570 -0.100 0.000 2.428 35 I HA 0.911 5.081 4.170 0.001 0.000 0.296 35 I C -0.476 175.699 176.117 0.097 0.000 0.985 35 I CA -0.337 60.984 61.300 0.036 0.000 1.260 35 I CB 1.407 39.482 38.000 0.125 0.000 1.389 35 I HN 0.671 nan 8.210 nan 0.000 0.484 36 A N 3.823 126.734 122.820 0.152 0.000 2.524 36 A HA 0.879 5.200 4.320 0.001 0.000 0.303 36 A C -0.859 176.858 177.584 0.222 0.000 1.195 36 A CA -0.609 51.584 52.037 0.259 0.000 0.651 36 A CB 1.303 20.514 19.000 0.353 0.000 1.323 36 A HN 0.734 nan 8.150 nan 0.000 0.479 37 S N -2.063 113.798 115.700 0.268 0.000 2.704 37 S HA 0.954 5.424 4.470 0.001 0.000 0.296 37 S C -0.078 174.657 174.600 0.224 0.000 1.138 37 S CA -0.055 58.335 58.200 0.316 0.000 0.875 37 S CB 1.976 65.417 63.200 0.403 0.000 1.151 37 S HN 2.090 nan 8.310 nan 0.000 0.500 38 G N -0.584 108.352 108.800 0.227 0.000 2.488 38 G HA2 0.558 4.518 3.960 0.001 0.000 0.301 38 G HA3 0.558 4.518 3.960 0.001 0.000 0.301 38 G C -2.232 172.757 174.900 0.147 0.000 1.339 38 G CA -0.360 44.835 45.100 0.158 0.000 0.803 38 G HN 0.835 nan 8.290 nan 0.000 0.482 39 V N 0.070 120.040 119.914 0.093 0.000 2.623 39 V HA 0.603 4.724 4.120 0.001 0.000 0.304 39 V C -0.416 175.696 176.094 0.031 0.000 1.054 39 V CA -0.651 61.692 62.300 0.072 0.000 0.882 39 V CB 1.667 33.505 31.823 0.025 0.000 1.002 39 V HN 0.807 nan 8.190 nan 0.000 0.424 40 V N 7.411 127.329 119.914 0.005 0.000 2.521 40 V HA 0.139 4.260 4.120 0.001 0.000 0.286 40 V C 1.013 177.089 176.094 -0.029 0.000 1.034 40 V CA 0.924 63.197 62.300 -0.044 0.000 1.045 40 V CB 1.276 33.035 31.823 -0.106 0.000 0.974 40 V HN 0.970 nan 8.190 nan 0.000 0.480 41 V N 1.711 121.605 119.914 -0.035 0.000 3.432 41 V HA 0.753 4.873 4.120 0.001 0.000 0.298 41 V C 0.558 176.617 176.094 -0.058 0.000 1.464 41 V CA 0.612 62.878 62.300 -0.056 0.000 1.046 41 V CB 0.108 31.888 31.823 -0.071 0.000 0.887 41 V HN 0.909 nan 8.190 nan 0.000 0.441 42 G N -0.148 108.625 108.800 -0.045 0.000 2.645 42 G HA2 0.360 4.321 3.960 0.001 0.000 0.292 42 G HA3 0.360 4.321 3.960 0.001 0.000 0.292 42 G C 0.015 174.887 174.900 -0.047 0.000 1.415 42 G CA 0.033 45.107 45.100 -0.043 0.000 0.785 42 G HN 0.016 nan 8.290 nan 0.000 0.483 43 K N -0.885 119.486 120.400 -0.049 0.000 2.160 43 K HA -0.115 4.205 4.320 0.001 0.000 0.206 43 K C 0.453 177.046 176.600 -0.011 0.000 1.047 43 K CA 2.157 58.408 56.287 -0.059 0.000 0.930 43 K CB 0.051 32.482 32.500 -0.116 0.000 0.720 43 K HN 0.396 nan 8.250 nan 0.000 0.450 44 D N -0.411 120.005 120.400 0.027 0.000 2.527 44 D HA 0.093 4.734 4.640 0.001 0.000 0.224 44 D C -0.642 175.769 176.300 0.185 0.000 1.217 44 D CA 0.115 54.188 54.000 0.122 0.000 0.819 44 D CB 1.345 42.244 40.800 0.166 0.000 1.061 44 D HN 0.038 nan 8.370 nan 0.000 0.515 45 T N 1.699 116.311 114.554 0.097 0.000 2.886 45 T HA 0.481 4.831 4.350 0.001 0.000 0.292 45 T C -0.890 173.870 174.700 0.101 0.000 1.012 45 T CA -0.674 61.501 62.100 0.124 0.000 0.982 45 T CB 2.465 71.358 68.868 0.041 0.000 1.018 45 T HN -0.055 nan 8.240 nan 0.000 0.451 46 L N 2.851 124.186 121.223 0.185 0.000 2.393 46 L HA 0.755 5.096 4.340 0.001 0.000 0.260 46 L C -1.898 175.043 176.870 0.119 0.000 1.002 46 L CA -1.245 53.676 54.840 0.134 0.000 0.818 46 L CB 1.069 43.233 42.059 0.176 0.000 1.369 46 L HN 0.636 nan 8.230 nan 0.000 0.412 47 L N 2.730 124.002 121.223 0.082 0.000 2.325 47 L HA 0.826 5.167 4.340 0.001 0.000 0.278 47 L C 0.358 177.283 176.870 0.092 0.000 1.023 47 L CA -0.217 54.673 54.840 0.083 0.000 0.811 47 L CB 1.768 43.866 42.059 0.065 0.000 1.249 47 L HN 0.952 nan 8.230 nan 0.000 0.431 48 T N -0.005 114.601 114.554 0.087 0.000 2.630 48 T HA 0.358 4.708 4.350 0.001 0.000 0.300 48 T C -1.236 173.489 174.700 0.041 0.000 1.261 48 T CA -0.667 61.477 62.100 0.073 0.000 1.060 48 T CB 1.403 70.308 68.868 0.061 0.000 1.670 48 T HN 0.533 nan 8.240 nan 0.000 0.473 49 N N 1.134 119.806 118.700 -0.047 0.000 2.495 49 N HA 0.398 5.139 4.740 0.001 0.000 0.280 49 N C 0.865 176.290 175.510 -0.141 0.000 1.168 49 N CA -0.468 52.516 53.050 -0.110 0.000 0.978 49 N CB 1.138 39.403 38.487 -0.369 0.000 1.191 49 N HN 0.524 nan 8.380 nan 0.000 0.497 50 K N 0.300 120.666 120.400 -0.055 0.000 2.074 50 K HA -0.198 4.123 4.320 0.001 0.000 0.209 50 K C 1.648 178.200 176.600 -0.079 0.000 1.048 50 K CA 1.358 57.621 56.287 -0.040 0.000 0.926 50 K CB -0.227 32.279 32.500 0.011 0.000 0.713 50 K HN 0.631 nan 8.250 nan 0.000 0.444 51 H N -0.433 118.618 119.070 -0.031 0.000 2.495 51 H HA 0.017 4.574 4.556 0.001 0.000 0.287 51 H C 1.861 177.015 175.328 -0.291 0.000 1.033 51 H CA 0.807 56.799 56.048 -0.093 0.000 1.307 51 H CB -0.354 29.414 29.762 0.009 0.000 1.401 51 H HN -0.057 nan 8.280 nan 0.000 0.555 52 V N 2.145 121.744 119.914 -0.526 0.000 2.307 52 V HA -0.231 3.890 4.120 0.001 0.000 0.245 52 V C 3.172 179.024 176.094 -0.403 0.000 1.045 52 V CA 1.554 63.538 62.300 -0.526 0.000 1.024 52 V CB -0.470 31.198 31.823 -0.257 0.000 0.651 52 V HN 0.519 nan 8.190 nan 0.000 0.449 53 V N -1.606 118.163 119.914 -0.242 0.000 2.515 53 V HA -0.173 3.947 4.120 0.001 0.000 0.250 53 V C 2.028 178.005 176.094 -0.195 0.000 1.058 53 V CA 2.047 64.237 62.300 -0.185 0.000 1.064 53 V CB -0.949 30.804 31.823 -0.116 0.000 0.675 53 V HN 0.431 nan 8.190 nan 0.000 0.461 54 D N 1.807 122.099 120.400 -0.181 0.000 2.221 54 D HA -0.105 4.536 4.640 0.001 0.000 0.204 54 D C 2.136 178.306 176.300 -0.216 0.000 0.982 54 D CA 1.847 55.767 54.000 -0.134 0.000 0.857 54 D CB -0.303 40.455 40.800 -0.069 0.000 0.934 54 D HN 0.644 nan 8.370 nan 0.000 0.475 55 A N 0.388 122.979 122.820 -0.381 0.000 2.216 55 A HA -0.081 4.239 4.320 0.001 0.000 0.214 55 A C 2.106 179.307 177.584 -0.638 0.000 1.160 55 A CA 1.629 53.366 52.037 -0.500 0.000 0.725 55 A CB -0.667 17.949 19.000 -0.639 0.000 0.784 55 A HN 0.341 nan 8.150 nan 0.000 0.472 56 T N -4.051 110.252 114.554 -0.420 0.000 3.113 56 T HA -0.016 4.334 4.350 0.001 0.000 0.256 56 T C 0.621 175.161 174.700 -0.267 0.000 1.131 56 T CA 0.503 62.421 62.100 -0.303 0.000 1.074 56 T CB -0.641 68.127 68.868 -0.166 0.000 0.944 56 T HN 0.637 nan 8.240 nan 0.000 0.516 57 H N 1.261 120.308 119.070 -0.038 0.000 2.594 57 H HA -0.193 4.363 4.556 0.001 0.000 0.316 57 H C 1.612 176.918 175.328 -0.037 0.000 1.107 57 H CA 0.923 56.954 56.048 -0.029 0.000 1.133 57 H CB -2.162 27.593 29.762 -0.012 0.000 1.459 57 H HN 0.876 nan 8.280 nan 0.000 0.411 58 G N -0.278 108.529 108.800 0.011 0.000 2.176 58 G HA2 -0.300 3.660 3.960 0.001 0.000 0.253 58 G HA3 -0.300 3.660 3.960 0.001 0.000 0.253 58 G C -0.061 174.807 174.900 -0.055 0.000 0.979 58 G CA 0.323 45.411 45.100 -0.021 0.000 0.641 58 G HN 0.672 nan 8.290 nan 0.000 0.530 59 D N 0.726 121.093 120.400 -0.055 0.000 2.467 59 D HA 0.493 5.133 4.640 0.001 0.000 0.220 59 D C -0.346 175.885 176.300 -0.115 0.000 1.103 59 D CA -2.161 51.783 54.000 -0.094 0.000 0.886 59 D CB 1.380 42.157 40.800 -0.037 0.000 1.025 59 D HN 0.130 nan 8.370 nan 0.000 0.514 60 P HA -0.152 nan 4.420 nan 0.000 0.220 60 P C 0.879 178.164 177.300 -0.026 0.000 1.148 60 P CA 0.836 63.853 63.100 -0.138 0.000 0.803 60 P CB 0.213 31.809 31.700 -0.174 0.000 0.782 61 H N 0.270 119.304 119.070 -0.060 0.000 2.518 61 H HA 0.066 4.623 4.556 0.001 0.000 0.289 61 H C 1.999 177.312 175.328 -0.025 0.000 1.051 61 H CA 0.861 56.886 56.048 -0.038 0.000 1.280 61 H CB -1.049 28.702 29.762 -0.019 0.000 1.380 61 H HN 0.142 nan 8.280 nan 0.000 0.566 62 A N 0.690 123.562 122.820 0.086 0.000 2.067 62 A HA -0.026 4.295 4.320 0.001 0.000 0.219 62 A C 1.381 178.982 177.584 0.029 0.000 1.158 62 A CA 0.067 52.132 52.037 0.046 0.000 0.661 62 A CB -0.461 18.540 19.000 0.002 0.000 0.801 62 A HN 0.328 nan 8.150 nan 0.000 0.452 63 L N 1.516 122.744 121.223 0.008 0.000 2.283 63 L HA 0.235 4.576 4.340 0.001 0.000 0.287 63 L C -0.831 176.069 176.870 0.051 0.000 1.073 63 L CA -0.617 54.227 54.840 0.008 0.000 0.822 63 L CB 0.468 42.503 42.059 -0.040 0.000 1.186 63 L HN 0.052 nan 8.230 nan 0.000 0.436 64 K N 4.768 125.176 120.400 0.013 0.000 2.159 64 K HA 0.723 5.043 4.320 0.001 0.000 0.266 64 K C -0.738 175.683 176.600 -0.298 0.000 0.975 64 K CA -0.465 55.739 56.287 -0.139 0.000 0.865 64 K CB 1.965 34.383 32.500 -0.136 0.000 1.087 64 K HN 0.567 nan 8.250 nan 0.000 0.446 65 A N 2.597 125.098 122.820 -0.532 0.000 2.371 65 A HA 0.794 5.115 4.320 0.001 0.000 0.311 65 A C -1.386 175.721 177.584 -0.795 0.000 1.068 65 A CA -0.743 50.998 52.037 -0.493 0.000 0.744 65 A CB 0.529 19.294 19.000 -0.392 0.000 1.239 65 A HN 0.546 nan 8.150 nan 0.000 0.435 66 F N 2.590 122.443 119.950 -0.162 0.000 2.552 66 F HA 0.367 4.895 4.527 0.001 0.000 0.369 66 F C -2.458 173.323 175.800 -0.032 0.000 1.112 66 F CA -2.198 55.715 58.000 -0.145 0.000 1.129 66 F CB 1.766 40.481 39.000 -0.475 0.000 1.360 66 F HN 0.263 nan 8.300 nan 0.000 0.473 67 P HA 0.040 nan 4.420 nan 0.000 0.264 67 P C 0.389 177.816 177.300 0.210 0.000 1.193 67 P CA 0.575 63.743 63.100 0.113 0.000 0.763 67 P CB 0.712 32.417 31.700 0.009 0.000 0.810 68 S N -0.075 115.783 115.700 0.264 0.000 3.561 68 S HA -0.216 4.255 4.470 0.001 0.000 0.318 68 S C 0.655 175.441 174.600 0.309 0.000 1.181 68 S CA 0.637 59.002 58.200 0.273 0.000 0.916 68 S CB -2.486 60.818 63.200 0.172 0.000 0.966 68 S HN 0.915 nan 8.310 nan 0.000 0.550 69 A N 0.342 123.380 122.820 0.363 0.000 2.584 69 A HA 0.435 4.755 4.320 0.001 0.000 0.239 69 A C 1.291 179.070 177.584 0.325 0.000 1.043 69 A CA 0.677 52.931 52.037 0.361 0.000 0.756 69 A CB -0.079 19.060 19.000 0.231 0.000 0.963 69 A HN 0.538 nan 8.150 nan 0.000 0.511 70 I N 0.926 121.604 120.570 0.180 0.000 2.628 70 I HA 0.082 4.252 4.170 0.001 0.000 0.255 70 I C 0.845 176.976 176.117 0.024 0.000 1.119 70 I CA 1.042 62.381 61.300 0.066 0.000 1.448 70 I CB -0.172 37.831 38.000 0.005 0.000 1.133 70 I HN 0.957 nan 8.210 nan 0.000 0.438 71 N N -1.069 117.614 118.700 -0.028 0.000 3.387 71 N HA 0.055 4.795 4.740 0.001 0.000 0.294 71 N C -0.884 174.509 175.510 -0.195 0.000 1.519 71 N CA -0.841 52.163 53.050 -0.076 0.000 0.875 71 N CB 0.347 38.795 38.487 -0.066 0.000 1.657 71 N HN -0.050 nan 8.380 nan 0.000 0.527 72 Q N -0.071 119.618 119.800 -0.185 0.000 2.283 72 Q HA -0.005 4.335 4.340 0.001 0.000 0.301 72 Q C -0.621 175.134 176.000 -0.408 0.000 1.063 72 Q CA 0.891 56.550 55.803 -0.240 0.000 0.952 72 Q CB -0.173 28.481 28.738 -0.140 0.000 1.166 72 Q HN 0.549 nan 8.270 nan 0.000 0.381 73 D N 2.734 122.740 120.400 -0.655 0.000 2.782 73 D HA -0.272 4.368 4.640 0.001 0.000 0.231 73 D C -0.647 175.082 176.300 -0.953 0.000 1.163 73 D CA 1.366 54.795 54.000 -0.952 0.000 0.680 73 D CB -1.262 39.299 40.800 -0.398 0.000 1.062 73 D HN 0.689 nan 8.370 nan 0.000 0.425 74 N N 0.303 118.395 118.700 -1.013 0.000 2.746 74 N HA 0.171 4.911 4.740 0.001 0.000 0.250 74 N C -1.437 173.941 175.510 -0.220 0.000 1.146 74 N CA -0.452 52.320 53.050 -0.464 0.000 0.828 74 N CB 0.544 38.883 38.487 -0.247 0.000 1.158 74 N HN -0.149 nan 8.380 nan 0.000 0.519 75 Y N 2.788 123.083 120.300 -0.009 0.000 2.686 75 Y HA 0.370 4.921 4.550 0.001 0.000 0.331 75 Y C -1.746 174.208 175.900 0.091 0.000 0.996 75 Y CA -2.461 55.678 58.100 0.066 0.000 1.293 75 Y CB 1.242 39.772 38.460 0.117 0.000 1.092 75 Y HN 0.463 nan 8.280 nan 0.000 0.524 76 P HA -0.066 nan 4.420 nan 0.000 0.223 76 P C 0.431 177.826 177.300 0.158 0.000 1.151 76 P CA 1.281 64.468 63.100 0.145 0.000 0.787 76 P CB 0.656 32.422 31.700 0.110 0.000 0.788 77 N N -0.572 118.256 118.700 0.214 0.000 2.203 77 N HA 0.153 4.894 4.740 0.001 0.000 0.207 77 N C 1.163 176.811 175.510 0.230 0.000 1.130 77 N CA 0.822 54.006 53.050 0.223 0.000 0.861 77 N CB 0.839 39.473 38.487 0.245 0.000 1.005 77 N HN 0.131 nan 8.380 nan 0.000 0.507 78 G N 0.123 109.055 108.800 0.221 0.000 2.645 78 G HA2 -0.145 3.815 3.960 0.001 0.000 0.239 78 G HA3 -0.145 3.815 3.960 0.001 0.000 0.239 78 G C -0.103 174.865 174.900 0.114 0.000 1.331 78 G CA -0.393 44.788 45.100 0.136 0.000 0.890 78 G HN 0.477 nan 8.290 nan 0.000 0.572 79 G N -1.875 106.791 108.800 -0.223 0.000 2.533 79 G HA2 0.848 4.809 3.960 0.001 0.000 0.304 79 G HA3 0.848 4.809 3.960 0.001 0.000 0.304 79 G C -1.369 173.000 174.900 -0.885 0.000 1.263 79 G CA -0.695 44.061 45.100 -0.574 0.000 0.964 79 G HN 0.827 nan 8.290 nan 0.000 0.479 80 F N -0.713 118.918 119.950 -0.532 0.000 2.588 80 F HA 0.590 5.117 4.527 0.001 0.000 0.310 80 F C 0.292 176.063 175.800 -0.047 0.000 1.082 80 F CA -0.672 57.170 58.000 -0.262 0.000 0.929 80 F CB 2.959 41.704 39.000 -0.426 0.000 1.254 80 F HN 0.296 nan 8.300 nan 0.000 0.455 81 T N 1.930 116.662 114.554 0.295 0.000 2.779 81 T HA 0.674 5.025 4.350 0.001 0.000 0.280 81 T C -0.156 174.682 174.700 0.229 0.000 0.987 81 T CA -0.586 61.633 62.100 0.199 0.000 0.966 81 T CB 1.349 70.218 68.868 0.001 0.000 0.933 81 T HN 0.753 nan 8.240 nan 0.000 0.442 82 A N 2.377 125.179 122.820 -0.030 0.000 2.425 82 A HA 0.415 4.735 4.320 0.001 0.000 0.242 82 A C 0.993 178.492 177.584 -0.141 0.000 1.077 82 A CA -0.114 51.617 52.037 -0.511 0.000 0.781 82 A CB 0.276 18.939 19.000 -0.562 0.000 1.020 82 A HN 0.860 nan 8.150 nan 0.000 0.494 83 E N -0.606 119.472 120.200 -0.203 0.000 2.441 83 E HA 0.092 4.442 4.350 0.001 0.000 0.212 83 E C 0.076 176.614 176.600 -0.103 0.000 0.840 83 E CA 0.355 56.730 56.400 -0.041 0.000 1.143 83 E CB 0.713 30.425 29.700 0.020 0.000 1.153 83 E HN 0.768 nan 8.360 nan 0.000 0.539 84 Q N 0.573 120.277 119.800 -0.159 0.000 2.309 84 Q HA 0.473 4.813 4.340 0.001 0.000 0.273 84 Q C -1.676 174.243 176.000 -0.137 0.000 1.040 84 Q CA -0.337 55.395 55.803 -0.117 0.000 0.834 84 Q CB 1.838 30.531 28.738 -0.075 0.000 1.345 84 Q HN -0.013 nan 8.270 nan 0.000 0.414 85 I N 2.313 122.823 120.570 -0.100 0.000 2.465 85 I HA 0.420 4.590 4.170 0.001 0.000 0.291 85 I C -0.814 175.292 176.117 -0.018 0.000 1.014 85 I CA -0.577 60.678 61.300 -0.075 0.000 1.093 85 I CB 2.491 40.439 38.000 -0.086 0.000 1.267 85 I HN 0.529 nan 8.210 nan 0.000 0.431 86 T N 5.476 120.049 114.554 0.031 0.000 2.864 86 T HA 0.339 4.689 4.350 0.001 0.000 0.299 86 T C -0.352 174.465 174.700 0.194 0.000 1.011 86 T CA -0.839 61.323 62.100 0.104 0.000 0.975 86 T CB 0.967 69.906 68.868 0.119 0.000 0.962 86 T HN 0.380 nan 8.240 nan 0.000 0.448 87 K N 2.094 122.580 120.400 0.143 0.000 2.237 87 K HA 0.248 4.569 4.320 0.001 0.000 0.270 87 K C -0.176 176.509 176.600 0.142 0.000 1.015 87 K CA -0.632 55.731 56.287 0.127 0.000 0.949 87 K CB 1.106 33.623 32.500 0.028 0.000 0.976 87 K HN 0.640 nan 8.250 nan 0.000 0.472 88 Y N 1.551 121.760 120.300 -0.153 0.000 2.610 88 Y HA -0.160 4.391 4.550 0.001 0.000 0.332 88 Y C 1.399 177.020 175.900 -0.465 0.000 1.201 88 Y CA 0.201 57.833 58.100 -0.779 0.000 1.465 88 Y CB 0.746 38.810 38.460 -0.660 0.000 1.283 88 Y HN 0.795 nan 8.280 nan 0.000 0.563 89 S N 2.854 117.933 115.700 -1.035 0.000 2.461 89 S HA 0.080 4.550 4.470 0.001 0.000 0.228 89 S C 1.054 175.144 174.600 -0.849 0.000 1.005 89 S CA 0.188 57.968 58.200 -0.700 0.000 0.942 89 S CB -0.408 62.548 63.200 -0.408 0.000 0.776 89 S HN 0.858 nan 8.310 nan 0.000 0.514 90 G N 1.010 108.811 108.800 -1.665 0.000 2.553 90 G HA2 0.317 4.278 3.960 0.001 0.000 0.278 90 G HA3 0.317 4.278 3.960 0.001 0.000 0.278 90 G C 0.552 175.152 174.900 -0.499 0.000 1.349 90 G CA -0.408 44.124 45.100 -0.947 0.000 1.037 90 G HN 0.158 nan 8.290 nan 0.000 0.508 91 E N 0.065 120.156 120.200 -0.182 0.000 2.152 91 E HA -0.030 4.321 4.350 0.001 0.000 0.192 91 E C 1.839 178.426 176.600 -0.023 0.000 0.983 91 E CA 0.568 56.911 56.400 -0.096 0.000 0.818 91 E CB -0.664 28.998 29.700 -0.064 0.000 0.758 91 E HN 0.434 nan 8.360 nan 0.000 0.467 92 G N 2.093 110.979 108.800 0.142 0.000 2.391 92 G HA2 -0.124 3.836 3.960 0.001 0.000 0.234 92 G HA3 -0.124 3.836 3.960 0.001 0.000 0.234 92 G C -0.134 174.841 174.900 0.125 0.000 1.284 92 G CA -0.236 44.952 45.100 0.146 0.000 0.873 92 G HN -0.065 nan 8.290 nan 0.000 0.549 93 D N 0.942 121.356 120.400 0.023 0.000 2.600 93 D HA 0.189 4.829 4.640 0.001 0.000 0.226 93 D C -0.388 175.982 176.300 0.117 0.000 1.119 93 D CA -0.106 53.931 54.000 0.061 0.000 1.051 93 D CB -0.207 40.621 40.800 0.047 0.000 1.106 93 D HN 0.138 nan 8.370 nan 0.000 0.491 94 L N 1.622 122.917 121.223 0.120 0.000 2.436 94 L HA 0.773 5.113 4.340 0.001 0.000 0.268 94 L C -1.620 175.338 176.870 0.146 0.000 0.974 94 L CA -0.602 54.310 54.840 0.120 0.000 0.826 94 L CB 1.968 44.060 42.059 0.055 0.000 1.291 94 L HN 0.118 nan 8.230 nan 0.000 0.406 95 A N 5.191 128.092 122.820 0.136 0.000 2.515 95 A HA 0.811 5.131 4.320 0.001 0.000 0.298 95 A C -1.304 176.369 177.584 0.149 0.000 1.059 95 A CA -0.516 51.611 52.037 0.150 0.000 0.698 95 A CB 1.184 20.218 19.000 0.058 0.000 1.289 95 A HN 0.655 nan 8.150 nan 0.000 0.404 96 I N 1.545 122.212 120.570 0.162 0.000 2.359 96 I HA 0.481 4.652 4.170 0.001 0.000 0.294 96 I C -0.809 175.323 176.117 0.024 0.000 0.987 96 I CA -0.796 60.557 61.300 0.090 0.000 1.225 96 I CB 1.801 39.829 38.000 0.047 0.000 1.366 96 I HN 0.300 nan 8.210 nan 0.000 0.466 97 V N 6.598 126.517 119.914 0.008 0.000 2.483 97 V HA 0.378 4.498 4.120 0.001 0.000 0.297 97 V C -0.237 175.767 176.094 -0.151 0.000 1.027 97 V CA -0.855 61.370 62.300 -0.126 0.000 0.855 97 V CB 1.764 33.501 31.823 -0.143 0.000 0.995 97 V HN 0.641 nan 8.190 nan 0.000 0.424 98 K N 3.869 124.110 120.400 -0.264 0.000 2.164 98 K HA 0.723 5.043 4.320 0.001 0.000 0.258 98 K C -1.414 174.973 176.600 -0.354 0.000 0.951 98 K CA -0.422 55.780 56.287 -0.141 0.000 0.844 98 K CB 2.027 34.498 32.500 -0.050 0.000 1.099 98 K HN 0.431 nan 8.250 nan 0.000 0.435 99 F N 0.292 120.250 119.950 0.013 0.000 2.538 99 F HA 0.269 4.797 4.527 0.001 0.000 0.325 99 F C 0.895 176.735 175.800 0.067 0.000 1.066 99 F CA -0.636 57.388 58.000 0.040 0.000 0.946 99 F CB 1.784 40.796 39.000 0.020 0.000 1.199 99 F HN 0.488 nan 8.300 nan 0.000 0.473 100 S N 1.743 117.582 115.700 0.231 0.000 2.645 100 S HA 0.595 5.066 4.470 0.001 0.000 0.266 100 S C -2.782 171.910 174.600 0.153 0.000 1.258 100 S CA -1.358 56.931 58.200 0.147 0.000 0.990 100 S CB 0.835 64.082 63.200 0.078 0.000 0.967 100 S HN 0.278 nan 8.310 nan 0.000 0.556 101 P HA 0.214 nan 4.420 nan 0.000 0.272 101 P C -0.432 176.843 177.300 -0.042 0.000 1.223 101 P CA -0.377 62.643 63.100 -0.134 0.000 0.784 101 P CB 0.257 31.756 31.700 -0.336 0.000 0.923 102 N N 0.430 119.081 118.700 -0.082 0.000 2.514 102 N HA 0.015 4.755 4.740 0.001 0.000 0.299 102 N C 0.850 176.256 175.510 -0.173 0.000 1.292 102 N CA -0.405 52.514 53.050 -0.218 0.000 0.963 102 N CB -0.272 37.838 38.487 -0.628 0.000 1.124 102 N HN 0.528 nan 8.380 nan 0.000 0.580 103 E N -1.587 118.502 120.200 -0.184 0.000 2.482 103 E HA -0.168 4.183 4.350 0.001 0.000 0.196 103 E C 0.472 177.015 176.600 -0.096 0.000 1.047 103 E CA 0.528 56.859 56.400 -0.116 0.000 0.869 103 E CB 0.082 29.721 29.700 -0.101 0.000 0.836 103 E HN 0.549 nan 8.360 nan 0.000 0.520 104 Q N 0.733 120.461 119.800 -0.119 0.000 2.246 104 Q HA 0.114 4.454 4.340 0.001 0.000 0.202 104 Q C -0.301 175.667 176.000 -0.054 0.000 0.883 104 Q CA 0.142 55.900 55.803 -0.076 0.000 0.952 104 Q CB 0.061 28.753 28.738 -0.076 0.000 1.078 104 Q HN 0.259 nan 8.270 nan 0.000 0.493 105 N N 0.011 118.668 118.700 -0.072 0.000 2.741 105 N HA -0.169 4.571 4.740 0.001 0.000 0.251 105 N C -0.998 174.472 175.510 -0.067 0.000 1.112 105 N CA 0.855 53.865 53.050 -0.066 0.000 0.750 105 N CB -0.457 38.017 38.487 -0.021 0.000 1.119 105 N HN 0.178 nan 8.380 nan 0.000 0.561 106 K N 0.621 120.996 120.400 -0.040 0.000 2.123 106 K HA 0.420 4.741 4.320 0.001 0.000 0.248 106 K C 0.330 176.983 176.600 0.090 0.000 0.969 106 K CA -0.345 55.986 56.287 0.072 0.000 0.882 106 K CB 1.155 33.761 32.500 0.176 0.000 1.080 106 K HN 0.154 nan 8.250 nan 0.000 0.441 107 H N 1.239 120.436 119.070 0.212 0.000 2.479 107 H HA 0.231 4.788 4.556 0.001 0.000 0.335 107 H C 1.163 176.375 175.328 -0.194 0.000 1.142 107 H CA -0.378 55.729 56.048 0.099 0.000 1.234 107 H CB 2.173 31.946 29.762 0.017 0.000 1.503 107 H HN 0.534 nan 8.280 nan 0.000 0.510 108 I N 1.496 121.720 120.570 -0.576 0.000 2.454 108 I HA -0.124 4.046 4.170 0.001 0.000 0.254 108 I C 1.524 177.312 176.117 -0.549 0.000 1.156 108 I CA 1.411 61.914 61.300 -1.329 0.000 1.433 108 I CB 0.034 37.144 38.000 -1.483 0.000 1.082 108 I HN 0.666 nan 8.210 nan 0.000 0.432 109 G N -0.494 108.161 108.800 -0.242 0.000 3.575 109 G HA2 0.131 4.092 3.960 0.001 0.000 0.273 109 G HA3 0.131 4.092 3.960 0.001 0.000 0.273 109 G C 0.909 175.772 174.900 -0.062 0.000 1.053 109 G CA -0.200 44.818 45.100 -0.137 0.000 0.803 109 G HN 0.382 nan 8.290 nan 0.000 0.528 110 E N -0.203 119.985 120.200 -0.019 0.000 2.330 110 E HA 0.009 4.359 4.350 0.001 0.000 0.200 110 E C 2.521 179.144 176.600 0.038 0.000 0.922 110 E CA 0.459 56.876 56.400 0.028 0.000 0.935 110 E CB 0.443 30.195 29.700 0.087 0.000 0.917 110 E HN 0.315 nan 8.360 nan 0.000 0.491 111 V N -0.263 119.675 119.914 0.041 0.000 2.809 111 V HA -0.010 4.110 4.120 0.001 0.000 0.256 111 V C 0.954 177.073 176.094 0.042 0.000 1.080 111 V CA 0.300 62.647 62.300 0.079 0.000 1.102 111 V CB -0.839 31.092 31.823 0.179 0.000 0.705 111 V HN 0.028 nan 8.190 nan 0.000 0.475 112 V N -3.439 116.472 119.914 -0.006 0.000 3.114 112 V HA 0.543 4.663 4.120 0.001 0.000 0.308 112 V C -0.412 175.672 176.094 -0.016 0.000 1.168 112 V CA -1.483 60.817 62.300 -0.000 0.000 1.015 112 V CB 1.886 33.709 31.823 -0.000 0.000 1.050 112 V HN 0.227 nan 8.190 nan 0.000 0.433 113 K N 2.589 122.987 120.400 -0.004 0.000 2.349 113 K HA 0.439 4.760 4.320 0.001 0.000 0.288 113 K C -2.474 174.120 176.600 -0.011 0.000 1.058 113 K CA -1.637 54.645 56.287 -0.009 0.000 0.953 113 K CB 0.935 33.434 32.500 -0.003 0.000 0.997 113 K HN 0.581 nan 8.250 nan 0.000 0.477 114 P HA -0.090 nan 4.420 nan 0.000 0.266 114 P C -0.989 176.306 177.300 -0.008 0.000 1.193 114 P CA -0.021 63.063 63.100 -0.027 0.000 0.770 114 P CB 0.657 32.329 31.700 -0.046 0.000 0.836 115 A N 2.882 125.709 122.820 0.013 0.000 2.466 115 A HA 0.255 4.576 4.320 0.001 0.000 0.238 115 A C 0.283 177.850 177.584 -0.028 0.000 1.074 115 A CA 0.465 52.531 52.037 0.048 0.000 0.774 115 A CB -0.497 18.558 19.000 0.091 0.000 1.015 115 A HN 0.509 nan 8.150 nan 0.000 0.498 116 T N 4.152 118.701 114.554 -0.010 0.000 2.767 116 T HA 0.450 4.800 4.350 0.001 0.000 0.288 116 T C 0.141 174.756 174.700 -0.142 0.000 0.963 116 T CA -0.304 61.746 62.100 -0.082 0.000 1.019 116 T CB 0.419 69.266 68.868 -0.036 0.000 0.923 116 T HN 0.508 nan 8.240 nan 0.000 0.468 117 M N 2.370 121.756 119.600 -0.356 0.000 2.249 117 M HA 0.337 4.817 4.480 0.001 0.000 0.351 117 M C 0.744 176.921 176.300 -0.206 0.000 1.180 117 M CA -0.498 54.518 55.300 -0.473 0.000 1.127 117 M CB 1.004 32.796 32.600 -1.346 0.000 1.546 117 M HN 0.519 nan 8.290 nan 0.000 0.461 118 S N 1.410 117.097 115.700 -0.022 0.000 2.584 118 S HA 0.214 4.684 4.470 0.001 0.000 0.273 118 S C 0.982 175.724 174.600 0.237 0.000 1.311 118 S CA -0.481 57.776 58.200 0.095 0.000 1.034 118 S CB 0.418 63.671 63.200 0.088 0.000 0.939 118 S HN 0.635 nan 8.310 nan 0.000 0.513 119 N N 2.876 121.696 118.700 0.200 0.000 2.461 119 N HA 0.038 4.779 4.740 0.001 0.000 0.188 119 N C -0.007 175.535 175.510 0.053 0.000 1.134 119 N CA 0.116 53.251 53.050 0.141 0.000 0.878 119 N CB -0.462 38.077 38.487 0.086 0.000 0.972 119 N HN 0.638 nan 8.380 nan 0.000 0.456 120 N N -0.256 118.490 118.700 0.076 0.000 2.708 120 N HA -0.218 4.523 4.740 0.001 0.000 0.251 120 N C 0.704 176.285 175.510 0.118 0.000 1.123 120 N CA 0.775 53.884 53.050 0.098 0.000 0.739 120 N CB -1.121 37.338 38.487 -0.046 0.000 1.113 120 N HN 0.359 nan 8.380 nan 0.000 0.561 121 A N 0.006 122.874 122.820 0.079 0.000 2.066 121 A HA -0.066 4.255 4.320 0.001 0.000 0.218 121 A C 1.611 179.242 177.584 0.077 0.000 1.157 121 A CA 1.217 53.295 52.037 0.069 0.000 0.670 121 A CB 0.066 19.092 19.000 0.043 0.000 0.804 121 A HN 0.494 nan 8.150 nan 0.000 0.453 122 E N -0.628 119.624 120.200 0.085 0.000 2.538 122 E HA 0.089 4.439 4.350 0.001 0.000 0.207 122 E C -0.535 176.117 176.600 0.087 0.000 1.002 122 E CA -0.190 56.252 56.400 0.071 0.000 0.952 122 E CB 0.557 30.289 29.700 0.054 0.000 1.031 122 E HN 0.321 nan 8.360 nan 0.000 0.476 123 T N 2.273 116.909 114.554 0.138 0.000 2.869 123 T HA 0.225 4.575 4.350 0.001 0.000 0.295 123 T C -0.110 174.639 174.700 0.081 0.000 0.987 123 T CA -0.083 62.102 62.100 0.143 0.000 1.109 123 T CB 0.858 69.897 68.868 0.285 0.000 0.932 123 T HN 0.076 nan 8.240 nan 0.000 0.518 124 Q N 0.751 120.571 119.800 0.033 0.000 2.462 124 Q HA 0.428 4.769 4.340 0.001 0.000 0.285 124 Q C -0.977 175.011 176.000 -0.019 0.000 1.035 124 Q CA -1.133 54.666 55.803 -0.006 0.000 0.799 124 Q CB 0.983 29.725 28.738 0.007 0.000 1.452 124 Q HN 0.402 nan 8.270 nan 0.000 0.404 125 T N 2.592 117.123 114.554 -0.039 0.000 2.946 125 T HA 0.003 4.353 4.350 0.001 0.000 0.312 125 T C 0.646 175.351 174.700 0.007 0.000 1.066 125 T CA 0.756 62.844 62.100 -0.020 0.000 1.138 125 T CB -0.151 68.699 68.868 -0.030 0.000 1.014 125 T HN 0.780 nan 8.240 nan 0.000 0.544 126 N N 0.327 119.042 118.700 0.025 0.000 2.984 126 N HA -0.146 4.595 4.740 0.001 0.000 0.227 126 N C -0.081 175.448 175.510 0.032 0.000 0.903 126 N CA 0.817 53.886 53.050 0.031 0.000 0.995 126 N CB -0.765 37.736 38.487 0.023 0.000 1.065 126 N HN 0.706 nan 8.380 nan 0.000 0.585 127 Q N 0.940 120.759 119.800 0.033 0.000 2.340 127 Q HA 0.248 4.588 4.340 0.001 0.000 0.249 127 Q C 0.045 176.068 176.000 0.038 0.000 0.957 127 Q CA -0.165 55.658 55.803 0.034 0.000 0.882 127 Q CB 0.581 29.341 28.738 0.037 0.000 1.235 127 Q HN 0.129 nan 8.270 nan 0.000 0.439 128 N N 2.533 121.250 118.700 0.029 0.000 2.488 128 N HA 0.329 5.070 4.740 0.001 0.000 0.274 128 N C -0.417 175.106 175.510 0.022 0.000 1.111 128 N CA 0.091 53.156 53.050 0.025 0.000 0.974 128 N CB 0.611 39.107 38.487 0.015 0.000 1.089 128 N HN 0.484 nan 8.380 nan 0.000 0.465 129 I N -2.331 118.248 120.570 0.016 0.000 3.264 129 I HA 0.699 4.869 4.170 0.001 0.000 0.315 129 I C -0.203 175.912 176.117 -0.003 0.000 1.154 129 I CA -0.954 60.353 61.300 0.012 0.000 0.962 129 I CB 2.351 40.349 38.000 -0.002 0.000 1.265 129 I HN 0.333 nan 8.210 nan 0.000 0.463 130 T N -0.278 114.297 114.554 0.035 0.000 2.906 130 T HA 0.779 5.130 4.350 0.001 0.000 0.295 130 T C -0.967 173.753 174.700 0.033 0.000 1.075 130 T CA -0.807 61.324 62.100 0.052 0.000 1.005 130 T CB 1.906 70.867 68.868 0.155 0.000 1.136 130 T HN 0.525 nan 8.240 nan 0.000 0.498 131 V N 1.841 121.743 119.914 -0.020 0.000 2.443 131 V HA 0.611 4.731 4.120 0.001 0.000 0.293 131 V C -0.411 175.719 176.094 0.061 0.000 1.021 131 V CA -0.506 61.755 62.300 -0.064 0.000 0.848 131 V CB 1.771 33.422 31.823 -0.287 0.000 0.998 131 V HN 1.181 nan 8.190 nan 0.000 0.424 132 T N 3.757 118.418 114.554 0.179 0.000 2.824 132 T HA 0.870 5.220 4.350 0.001 0.000 0.282 132 T C 0.306 175.109 174.700 0.172 0.000 0.993 132 T CA 0.112 62.348 62.100 0.227 0.000 0.967 132 T CB 1.772 70.889 68.868 0.415 0.000 0.960 132 T HN 1.116 nan 8.240 nan 0.000 0.441 133 G N 1.420 110.257 108.800 0.063 0.000 2.435 133 G HA2 0.369 4.329 3.960 0.001 0.000 0.228 133 G HA3 0.369 4.329 3.960 0.001 0.000 0.228 133 G C -2.110 172.703 174.900 -0.144 0.000 1.198 133 G CA -0.654 44.485 45.100 0.065 0.000 0.948 133 G HN 0.513 nan 8.290 nan 0.000 0.487 134 Y N 2.540 122.996 120.300 0.261 0.000 2.747 134 Y HA 0.417 4.968 4.550 0.002 0.000 0.362 134 Y C -2.060 173.968 175.900 0.213 0.000 1.026 134 Y CA -1.808 56.467 58.100 0.292 0.000 1.135 134 Y CB 1.557 40.272 38.460 0.425 0.000 1.175 134 Y HN 0.169 nan 8.280 nan 0.000 0.643 135 P HA 0.042 nan 4.420 nan 0.000 0.271 135 P C 0.871 178.193 177.300 0.037 0.000 1.216 135 P CA 0.348 63.479 63.100 0.051 0.000 0.771 135 P CB 1.622 33.243 31.700 -0.133 0.000 0.864 136 G N 2.360 111.183 108.800 0.038 0.000 2.813 136 G HA2 -0.132 3.829 3.960 0.001 0.000 0.209 136 G HA3 -0.132 3.829 3.960 0.001 0.000 0.209 136 G C 0.812 175.693 174.900 -0.031 0.000 1.150 136 G CA 0.081 45.201 45.100 0.032 0.000 0.785 136 G HN 0.570 nan 8.290 nan 0.000 0.535 137 D N -0.124 120.221 120.400 -0.091 0.000 2.340 137 D HA 0.050 4.690 4.640 0.001 0.000 0.220 137 D C 0.623 176.809 176.300 -0.190 0.000 1.039 137 D CA 0.225 54.148 54.000 -0.128 0.000 0.866 137 D CB 0.305 41.017 40.800 -0.147 0.000 0.913 137 D HN -0.005 nan 8.370 nan 0.000 0.523 138 K N 0.771 121.042 120.400 -0.215 0.000 2.245 138 K HA 0.504 4.824 4.320 0.001 0.000 0.234 138 K C -2.483 174.114 176.600 -0.005 0.000 1.021 138 K CA -2.165 53.995 56.287 -0.211 0.000 0.898 138 K CB 0.219 32.439 32.500 -0.467 0.000 1.163 138 K HN -0.079 nan 8.250 nan 0.000 0.459 139 P HA 0.042 nan 4.420 nan 0.000 0.269 139 P C -0.499 176.850 177.300 0.080 0.000 1.215 139 P CA -0.389 62.755 63.100 0.073 0.000 0.780 139 P CB 0.366 32.119 31.700 0.089 0.000 0.898 140 V N 2.025 121.956 119.914 0.029 0.000 2.678 140 V HA -0.007 4.114 4.120 0.001 0.000 0.304 140 V C 1.269 177.301 176.094 -0.103 0.000 1.086 140 V CA 1.522 63.811 62.300 -0.019 0.000 1.246 140 V CB -1.296 30.511 31.823 -0.027 0.000 0.861 140 V HN 0.953 nan 8.190 nan 0.000 0.491 141 A N 3.219 125.867 122.820 -0.287 0.000 2.832 141 A HA -0.166 4.154 4.320 0.001 0.000 0.280 141 A C 0.672 178.317 177.584 0.102 0.000 1.464 141 A CA 1.072 52.773 52.037 -0.560 0.000 0.804 141 A CB -2.331 16.215 19.000 -0.757 0.000 1.020 141 A HN 1.617 nan 8.150 nan 0.000 0.563 142 T N -2.193 112.524 114.554 0.273 0.000 2.875 142 T HA 0.658 5.009 4.350 0.001 0.000 0.284 142 T C 0.027 174.791 174.700 0.107 0.000 0.995 142 T CA -0.204 62.041 62.100 0.242 0.000 1.060 142 T CB 1.644 70.693 68.868 0.302 0.000 0.967 142 T HN 0.842 nan 8.240 nan 0.000 0.476 143 M N 3.305 122.730 119.600 -0.292 0.000 2.209 143 M HA 0.531 5.012 4.480 0.001 0.000 0.355 143 M C -2.024 173.965 176.300 -0.518 0.000 1.171 143 M CA -0.637 54.278 55.300 -0.643 0.000 1.069 143 M CB 0.708 32.970 32.600 -0.563 0.000 1.622 143 M HN 0.778 nan 8.290 nan 0.000 0.459 144 W N 3.079 124.200 121.300 -0.299 0.000 2.883 144 W HA 0.391 5.051 4.660 0.000 0.000 0.335 144 W C -0.794 175.678 176.519 -0.079 0.000 1.083 144 W CA -0.509 56.750 57.345 -0.143 0.000 1.233 144 W CB 1.170 30.573 29.460 -0.094 0.000 1.412 144 W HN 0.510 nan 8.180 nan 0.000 0.490 145 E N 1.922 122.220 120.200 0.164 0.000 2.146 145 E HA 0.450 4.801 4.350 0.001 0.000 0.282 145 E C -0.791 175.937 176.600 0.214 0.000 0.989 145 E CA -0.202 56.305 56.400 0.178 0.000 0.799 145 E CB 1.242 31.033 29.700 0.152 0.000 1.088 145 E HN 0.228 nan 8.360 nan 0.000 0.397 146 S N 4.086 119.874 115.700 0.148 0.000 2.449 146 S HA 0.407 4.877 4.470 0.001 0.000 0.310 146 S C -0.927 173.709 174.600 0.060 0.000 1.096 146 S CA -0.775 57.490 58.200 0.109 0.000 1.095 146 S CB 0.626 63.841 63.200 0.024 0.000 1.007 146 S HN 0.465 nan 8.310 nan 0.000 0.474 147 K N 2.393 122.842 120.400 0.081 0.000 2.164 147 K HA 0.792 5.113 4.320 0.001 0.000 0.258 147 K C 0.311 176.934 176.600 0.038 0.000 0.951 147 K CA -0.515 55.803 56.287 0.053 0.000 0.844 147 K CB 1.856 34.401 32.500 0.074 0.000 1.099 147 K HN 0.753 nan 8.250 nan 0.000 0.435 148 G N 1.385 110.196 108.800 0.019 0.000 2.500 148 G HA2 0.326 4.286 3.960 0.001 0.000 0.299 148 G HA3 0.326 4.286 3.960 0.001 0.000 0.299 148 G C -1.600 173.326 174.900 0.043 0.000 1.242 148 G CA -0.744 44.380 45.100 0.040 0.000 0.859 148 G HN 0.373 nan 8.290 nan 0.000 0.481 149 K N -0.323 120.125 120.400 0.079 0.000 2.385 149 K HA 0.568 4.889 4.320 0.001 0.000 0.248 149 K C -0.561 176.123 176.600 0.140 0.000 0.955 149 K CA -0.802 55.535 56.287 0.084 0.000 0.816 149 K CB 2.863 35.406 32.500 0.070 0.000 1.250 149 K HN 0.369 nan 8.250 nan 0.000 0.434 150 I N 1.969 122.614 120.570 0.125 0.000 2.618 150 I HA -0.088 4.083 4.170 0.001 0.000 0.284 150 I C 1.413 177.596 176.117 0.109 0.000 1.146 150 I CA 0.555 61.948 61.300 0.154 0.000 1.425 150 I CB 0.744 38.794 38.000 0.083 0.000 1.383 150 I HN 0.838 nan 8.210 nan 0.000 0.562 151 T N 2.480 117.106 114.554 0.121 0.000 2.985 151 T HA 0.139 4.489 4.350 0.001 0.000 0.254 151 T C -0.188 174.582 174.700 0.117 0.000 1.021 151 T CA -0.133 62.023 62.100 0.093 0.000 0.957 151 T CB 0.067 68.986 68.868 0.085 0.000 1.047 151 T HN 0.543 nan 8.240 nan 0.000 0.511 152 Y N 0.298 120.537 120.300 -0.102 0.000 2.424 152 Y HA 0.563 5.114 4.550 0.001 0.000 0.323 152 Y C -2.601 173.184 175.900 -0.191 0.000 1.174 152 Y CA -1.449 56.562 58.100 -0.148 0.000 1.060 152 Y CB 1.201 39.539 38.460 -0.203 0.000 1.314 152 Y HN 0.080 nan 8.280 nan 0.000 0.439 153 L N 6.607 127.538 121.223 -0.486 0.000 2.438 153 L HA 0.609 4.950 4.340 0.001 0.000 0.270 153 L C -1.273 175.224 176.870 -0.623 0.000 0.972 153 L CA -0.757 53.765 54.840 -0.530 0.000 0.831 153 L CB 2.296 44.043 42.059 -0.519 0.000 1.273 153 L HN 0.642 nan 8.230 nan 0.000 0.405 154 K N 2.655 122.772 120.400 -0.472 0.000 2.651 154 K HA 0.567 4.887 4.320 0.001 0.000 0.259 154 K C 0.237 176.811 176.600 -0.044 0.000 1.017 154 K CA 0.292 56.379 56.287 -0.333 0.000 0.897 154 K CB 1.467 33.628 32.500 -0.566 0.000 1.262 154 K HN 0.709 nan 8.250 nan 0.000 0.460 155 G N 3.251 112.075 108.800 0.040 0.000 2.591 155 G HA2 -0.343 3.618 3.960 0.001 0.000 0.298 155 G HA3 -0.343 3.618 3.960 0.001 0.000 0.298 155 G C 0.286 175.334 174.900 0.248 0.000 1.195 155 G CA 0.456 45.627 45.100 0.120 0.000 0.989 155 G HN 0.686 nan 8.290 nan 0.000 0.551 156 E N 1.609 121.937 120.200 0.214 0.000 2.419 156 E HA 0.501 4.851 4.350 0.001 0.000 0.190 156 E C 0.704 177.490 176.600 0.309 0.000 1.040 156 E CA 0.339 56.887 56.400 0.246 0.000 0.900 156 E CB 0.420 30.220 29.700 0.165 0.000 1.054 156 E HN 0.766 nan 8.360 nan 0.000 0.462 157 A N 1.792 124.794 122.820 0.302 0.000 2.350 157 A HA 0.749 5.069 4.320 0.001 0.000 0.324 157 A C -0.326 177.411 177.584 0.254 0.000 1.118 157 A CA -0.784 51.443 52.037 0.317 0.000 0.783 157 A CB 0.783 19.982 19.000 0.332 0.000 1.236 157 A HN 0.216 nan 8.150 nan 0.000 0.457 158 M N 0.806 120.551 119.600 0.241 0.000 2.572 158 M HA 0.737 5.218 4.480 0.001 0.000 0.299 158 M C -1.252 175.054 176.300 0.010 0.000 1.205 158 M CA -0.532 54.832 55.300 0.107 0.000 0.876 158 M CB 1.944 34.563 32.600 0.032 0.000 1.728 158 M HN 0.629 nan 8.290 nan 0.000 0.458 159 Q N 1.169 120.937 119.800 -0.053 0.000 2.484 159 Q HA 0.793 5.134 4.340 0.001 0.000 0.285 159 Q C -1.899 173.983 176.000 -0.196 0.000 1.097 159 Q CA -0.852 54.726 55.803 -0.375 0.000 0.802 159 Q CB 3.110 31.530 28.738 -0.530 0.000 1.444 159 Q HN 0.816 nan 8.270 nan 0.000 0.429 160 Y N -2.021 118.331 120.300 0.086 0.000 2.725 160 Y HA 0.391 4.941 4.550 0.001 0.000 0.333 160 Y C -0.400 175.553 175.900 0.089 0.000 1.242 160 Y CA -1.197 56.949 58.100 0.077 0.000 1.059 160 Y CB 0.682 39.183 38.460 0.069 0.000 1.306 160 Y HN 0.609 nan 8.280 nan 0.000 0.454 161 D N 0.546 121.124 120.400 0.297 0.000 2.363 161 D HA 0.132 4.773 4.640 0.001 0.000 0.214 161 D C -0.094 176.305 176.300 0.165 0.000 1.093 161 D CA 0.005 54.117 54.000 0.187 0.000 0.837 161 D CB -0.139 40.737 40.800 0.128 0.000 0.948 161 D HN 0.525 nan 8.370 nan 0.000 0.507 162 L N -1.787 119.557 121.223 0.202 0.000 2.399 162 L HA 0.653 4.993 4.340 0.001 0.000 0.265 162 L C 0.186 177.118 176.870 0.102 0.000 1.089 162 L CA -0.837 54.065 54.840 0.103 0.000 0.802 162 L CB 1.008 43.077 42.059 0.016 0.000 1.180 162 L HN -0.309 nan 8.230 nan 0.000 0.454 163 S N -0.262 115.463 115.700 0.041 0.000 2.586 163 S HA 0.770 5.241 4.470 0.001 0.000 0.274 163 S C 0.012 174.596 174.600 -0.027 0.000 1.281 163 S CA -0.136 58.072 58.200 0.013 0.000 1.035 163 S CB 0.985 64.178 63.200 -0.011 0.000 0.962 163 S HN 1.032 nan 8.310 nan 0.000 0.512 164 T N -0.992 113.541 114.554 -0.034 0.000 2.821 164 T HA 0.782 5.133 4.350 0.001 0.000 0.306 164 T C -0.789 173.897 174.700 -0.024 0.000 1.313 164 T CA -0.912 61.144 62.100 -0.075 0.000 1.012 164 T CB 1.569 70.320 68.868 -0.195 0.000 1.298 164 T HN 0.627 nan 8.240 nan 0.000 0.502 165 T N -1.735 112.811 114.554 -0.014 0.000 2.896 165 T HA 0.742 5.093 4.350 0.001 0.000 0.297 165 T C 0.652 175.388 174.700 0.059 0.000 1.108 165 T CA -0.401 61.702 62.100 0.004 0.000 1.004 165 T CB 1.199 70.038 68.868 -0.048 0.000 1.159 165 T HN 1.334 nan 8.240 nan 0.000 0.499 166 G N -0.630 108.203 108.800 0.055 0.000 2.187 166 G HA2 0.382 4.342 3.960 0.001 0.000 0.239 166 G HA3 0.382 4.342 3.960 0.001 0.000 0.239 166 G C 1.169 176.107 174.900 0.064 0.000 1.200 166 G CA 0.237 45.378 45.100 0.068 0.000 0.888 166 G HN 2.060 nan 8.290 nan 0.000 0.482 167 G N 2.155 111.025 108.800 0.116 0.000 2.376 167 G HA2 -0.281 3.680 3.960 0.001 0.000 0.208 167 G HA3 -0.281 3.680 3.960 0.001 0.000 0.208 167 G C 1.243 176.308 174.900 0.276 0.000 1.032 167 G CA 0.501 45.710 45.100 0.181 0.000 0.641 167 G HN 0.634 nan 8.290 nan 0.000 0.503 168 N N 1.426 120.276 118.700 0.250 0.000 2.512 168 N HA 0.063 4.803 4.740 0.001 0.000 0.183 168 N C 0.778 176.545 175.510 0.429 0.000 1.073 168 N CA 0.891 54.102 53.050 0.269 0.000 0.911 168 N CB -0.084 38.461 38.487 0.096 0.000 0.964 168 N HN 0.443 nan 8.380 nan 0.000 0.447 169 S N -0.229 115.742 115.700 0.452 0.000 2.702 169 S HA 0.149 4.620 4.470 0.001 0.000 0.314 169 S C 1.421 176.216 174.600 0.326 0.000 1.244 169 S CA 0.799 59.272 58.200 0.454 0.000 1.058 169 S CB 0.230 63.737 63.200 0.512 0.000 0.783 169 S HN 0.597 nan 8.310 nan 0.000 0.503 170 G N 2.972 111.947 108.800 0.290 0.000 2.175 170 G HA2 -0.265 3.695 3.960 0.001 0.000 0.244 170 G HA3 -0.265 3.695 3.960 0.001 0.000 0.244 170 G C 0.211 175.246 174.900 0.225 0.000 0.982 170 G CA 0.033 45.258 45.100 0.209 0.000 0.641 170 G HN 0.750 nan 8.290 nan 0.000 0.527 171 S N 3.208 119.080 115.700 0.287 0.000 2.560 171 S HA 0.431 4.901 4.470 0.001 0.000 0.284 171 S C -1.608 173.065 174.600 0.120 0.000 1.327 171 S CA -0.150 58.175 58.200 0.208 0.000 1.055 171 S CB 1.250 64.543 63.200 0.155 0.000 0.868 171 S HN 0.432 nan 8.310 nan 0.000 0.506 172 P HA 0.164 nan 4.420 nan 0.000 0.271 172 P C -0.959 176.157 177.300 -0.306 0.000 1.218 172 P CA -0.333 62.609 63.100 -0.263 0.000 0.780 172 P CB 0.440 31.745 31.700 -0.657 0.000 0.901 173 V N 4.048 123.800 119.914 -0.270 0.000 2.370 173 V HA 0.332 4.452 4.120 0.001 0.000 0.279 173 V C 0.129 176.063 176.094 -0.265 0.000 1.029 173 V CA -0.234 61.962 62.300 -0.174 0.000 0.870 173 V CB 0.029 31.855 31.823 0.005 0.000 0.984 173 V HN 0.366 nan 8.190 nan 0.000 0.451 174 F N 3.789 123.742 119.950 0.004 0.000 2.450 174 F HA 0.460 4.988 4.527 0.002 0.000 0.332 174 F C 0.994 176.770 175.800 -0.041 0.000 1.093 174 F CA -0.539 57.447 58.000 -0.024 0.000 1.003 174 F CB 1.470 40.432 39.000 -0.062 0.000 1.151 174 F HN 0.621 nan 8.300 nan 0.000 0.474 175 N N 0.971 119.776 118.700 0.175 0.000 2.418 175 N HA 0.173 4.914 4.740 0.001 0.000 0.283 175 N C 0.123 175.638 175.510 0.009 0.000 1.267 175 N CA -0.666 52.433 53.050 0.082 0.000 0.975 175 N CB 0.765 39.298 38.487 0.077 0.000 1.167 175 N HN 0.635 nan 8.380 nan 0.000 0.581 176 E N -0.168 120.022 120.200 -0.016 0.000 2.204 176 E HA -0.131 4.219 4.350 0.001 0.000 0.195 176 E C 0.928 177.463 176.600 -0.108 0.000 0.990 176 E CA 1.071 57.432 56.400 -0.065 0.000 0.821 176 E CB -0.033 29.644 29.700 -0.038 0.000 0.750 176 E HN 0.504 nan 8.360 nan 0.000 0.477 177 K N 0.434 120.789 120.400 -0.074 0.000 2.444 177 K HA 0.055 4.376 4.320 0.001 0.000 0.193 177 K C -0.088 176.427 176.600 -0.141 0.000 1.024 177 K CA 0.026 56.261 56.287 -0.087 0.000 1.077 177 K CB 0.243 32.721 32.500 -0.035 0.000 0.833 177 K HN 0.038 nan 8.250 nan 0.000 0.517 178 N N 1.579 120.156 118.700 -0.206 0.000 2.776 178 N HA -0.162 4.579 4.740 0.001 0.000 0.250 178 N C -1.030 174.495 175.510 0.025 0.000 1.112 178 N CA 1.042 53.871 53.050 -0.367 0.000 0.733 178 N CB -1.256 36.779 38.487 -0.752 0.000 1.097 178 N HN 0.462 nan 8.380 nan 0.000 0.558 179 E N -0.123 120.155 120.200 0.130 0.000 2.248 179 E HA 0.483 4.834 4.350 0.001 0.000 0.272 179 E C 0.049 176.766 176.600 0.195 0.000 1.008 179 E CA -0.785 55.701 56.400 0.144 0.000 0.856 179 E CB 1.730 31.466 29.700 0.061 0.000 1.120 179 E HN -0.092 nan 8.360 nan 0.000 0.397 180 V N 3.902 123.840 119.914 0.040 0.000 2.432 180 V HA 0.054 4.174 4.120 0.001 0.000 0.271 180 V C 1.030 177.096 176.094 -0.048 0.000 1.046 180 V CA 0.199 62.409 62.300 -0.150 0.000 0.945 180 V CB 0.483 32.163 31.823 -0.238 0.000 0.992 180 V HN 0.637 nan 8.190 nan 0.000 0.471 181 I N 1.847 122.419 120.570 0.004 0.000 3.854 181 I HA 0.672 4.842 4.170 0.001 0.000 0.312 181 I C 0.800 177.022 176.117 0.176 0.000 1.273 181 I CA 0.403 61.775 61.300 0.120 0.000 1.298 181 I CB 0.504 38.634 38.000 0.217 0.000 1.071 181 I HN 0.630 nan 8.210 nan 0.000 0.428 182 G N 1.340 110.212 108.800 0.119 0.000 2.550 182 G HA2 0.534 4.494 3.960 0.001 0.000 0.293 182 G HA3 0.534 4.494 3.960 0.001 0.000 0.293 182 G C -1.834 173.138 174.900 0.120 0.000 1.402 182 G CA -0.472 44.743 45.100 0.191 0.000 0.784 182 G HN -0.027 nan 8.290 nan 0.000 0.482 183 I N 1.421 122.102 120.570 0.185 0.000 2.439 183 I HA 0.257 4.428 4.170 0.001 0.000 0.283 183 I C 0.035 176.320 176.117 0.281 0.000 1.023 183 I CA -0.826 60.583 61.300 0.181 0.000 1.100 183 I CB 0.979 39.065 38.000 0.144 0.000 1.238 183 I HN 0.744 nan 8.210 nan 0.000 0.445 184 H N 7.200 126.386 119.070 0.193 0.000 2.897 184 H HA 0.017 4.574 4.556 0.001 0.000 0.347 184 H C 0.507 175.980 175.328 0.243 0.000 1.068 184 H CA 0.597 56.766 56.048 0.201 0.000 1.426 184 H CB 0.724 30.591 29.762 0.176 0.000 1.410 184 H HN 0.624 nan 8.280 nan 0.000 0.597 185 W N 2.863 123.912 121.300 -0.419 0.000 2.873 185 W HA 0.472 5.133 4.660 0.002 0.000 0.282 185 W C -0.133 176.235 176.519 -0.250 0.000 1.118 185 W CA 0.228 57.472 57.345 -0.168 0.000 1.480 185 W CB 0.077 29.560 29.460 0.040 0.000 0.954 185 W HN 0.851 nan 8.180 nan 0.000 0.591 186 G N 0.792 108.837 108.800 -1.259 0.000 2.403 186 G HA2 0.373 4.333 3.960 0.001 0.000 0.223 186 G HA3 0.373 4.333 3.960 0.001 0.000 0.223 186 G C -0.858 173.437 174.900 -1.008 0.000 1.287 186 G CA 0.040 44.783 45.100 -0.595 0.000 0.982 186 G HN 0.595 nan 8.290 nan 0.000 0.471 187 G N -2.241 106.232 108.800 -0.546 0.000 2.489 187 G HA2 0.644 4.605 3.960 0.001 0.000 0.305 187 G HA3 0.644 4.605 3.960 0.001 0.000 0.305 187 G C -2.006 172.673 174.900 -0.369 0.000 1.311 187 G CA 0.353 45.096 45.100 -0.594 0.000 0.813 187 G HN 1.475 nan 8.290 nan 0.000 0.480 188 V N 1.792 121.293 119.914 -0.687 0.000 2.444 188 V HA 0.466 4.586 4.120 0.001 0.000 0.294 188 V C -2.200 173.673 176.094 -0.367 0.000 1.022 188 V CA -1.472 60.522 62.300 -0.510 0.000 0.850 188 V CB 2.024 33.422 31.823 -0.709 0.000 0.992 188 V HN 0.540 nan 8.190 nan 0.000 0.426 189 P HA 0.067 nan 4.420 nan 0.000 0.262 189 P C 0.420 177.656 177.300 -0.107 0.000 1.182 189 P CA 0.586 63.611 63.100 -0.124 0.000 0.761 189 P CB 0.130 31.784 31.700 -0.076 0.000 0.795 190 N N 1.036 119.688 118.700 -0.079 0.000 2.753 190 N HA -0.203 4.537 4.740 0.001 0.000 0.251 190 N C 0.475 175.967 175.510 -0.030 0.000 1.097 190 N CA 1.349 54.374 53.050 -0.042 0.000 0.786 190 N CB -1.037 37.435 38.487 -0.026 0.000 1.137 190 N HN 0.633 nan 8.380 nan 0.000 0.566 191 E N -1.134 119.018 120.200 -0.080 0.000 2.756 191 E HA 0.272 4.623 4.350 0.001 0.000 0.192 191 E C 0.094 176.766 176.600 0.120 0.000 1.022 191 E CA 0.535 56.947 56.400 0.019 0.000 1.224 191 E CB 0.599 30.316 29.700 0.029 0.000 1.252 191 E HN 0.277 nan 8.360 nan 0.000 0.494 192 F N -0.883 119.030 119.950 -0.062 0.000 2.807 192 F HA 0.521 5.049 4.527 0.000 0.000 0.316 192 F C -1.459 174.251 175.800 -0.150 0.000 1.162 192 F CA -1.413 56.527 58.000 -0.100 0.000 0.910 192 F CB 0.766 39.669 39.000 -0.162 0.000 1.314 192 F HN -0.312 nan 8.300 nan 0.000 0.454 193 N N -0.172 118.548 118.700 0.033 0.000 2.443 193 N HA 0.755 5.496 4.740 0.001 0.000 0.293 193 N C -0.678 174.534 175.510 -0.497 0.000 1.159 193 N CA -0.332 52.618 53.050 -0.166 0.000 0.904 193 N CB 2.059 40.639 38.487 0.156 0.000 1.214 193 N HN 1.097 nan 8.380 nan 0.000 0.513 194 G N -1.169 107.112 108.800 -0.865 0.000 2.642 194 G HA2 0.766 4.727 3.960 0.001 0.000 0.293 194 G HA3 0.766 4.727 3.960 0.001 0.000 0.293 194 G C -1.658 172.710 174.900 -0.887 0.000 1.341 194 G CA -0.496 44.095 45.100 -0.848 0.000 0.916 194 G HN 0.641 nan 8.290 nan 0.000 0.474 195 A N -0.331 122.411 122.820 -0.131 0.000 2.515 195 A HA 0.764 5.085 4.320 0.001 0.000 0.296 195 A C -0.750 177.129 177.584 0.493 0.000 1.094 195 A CA -0.549 51.648 52.037 0.268 0.000 0.718 195 A CB 1.647 20.917 19.000 0.451 0.000 1.307 195 A HN 1.230 nan 8.150 nan 0.000 0.408 196 V N 1.508 121.706 119.914 0.472 0.000 2.470 196 V HA 0.163 4.284 4.120 0.001 0.000 0.276 196 V C -0.077 176.215 176.094 0.329 0.000 1.040 196 V CA 0.370 62.868 62.300 0.329 0.000 1.008 196 V CB 0.093 32.034 31.823 0.197 0.000 0.990 196 V HN 0.673 nan 8.190 nan 0.000 0.477 197 F N 6.062 126.098 119.950 0.142 0.000 2.424 197 F HA 0.461 4.989 4.527 0.001 0.000 0.356 197 F C 0.691 176.535 175.800 0.073 0.000 1.110 197 F CA -0.756 57.313 58.000 0.116 0.000 1.161 197 F CB 0.662 39.730 39.000 0.113 0.000 1.115 197 F HN 0.396 nan 8.300 nan 0.000 0.507 198 I N 7.612 127.994 120.570 -0.313 0.000 2.268 198 I HA 0.022 4.193 4.170 0.001 0.000 0.298 198 I C 0.312 176.108 176.117 -0.536 0.000 1.185 198 I CA -0.059 61.071 61.300 -0.283 0.000 1.548 198 I CB -1.008 36.969 38.000 -0.039 0.000 1.492 198 I HN 0.668 nan 8.210 nan 0.000 0.711 199 N N 2.909 121.288 118.700 -0.536 0.000 2.381 199 N HA 0.065 4.806 4.740 0.001 0.000 0.289 199 N C 1.035 176.415 175.510 -0.217 0.000 1.288 199 N CA -0.769 52.023 53.050 -0.431 0.000 0.960 199 N CB 0.701 39.042 38.487 -0.244 0.000 1.116 199 N HN 0.394 nan 8.380 nan 0.000 0.557 200 E N -0.241 119.875 120.200 -0.140 0.000 2.110 200 E HA -0.307 4.044 4.350 0.001 0.000 0.193 200 E C 1.505 178.053 176.600 -0.085 0.000 0.988 200 E CA 1.396 57.724 56.400 -0.121 0.000 0.804 200 E CB -0.134 29.519 29.700 -0.078 0.000 0.745 200 E HN 0.667 nan 8.360 nan 0.000 0.458 201 N N -0.373 118.307 118.700 -0.033 0.000 2.142 201 N HA -0.129 4.612 4.740 0.001 0.000 0.186 201 N C 1.670 177.217 175.510 0.061 0.000 1.023 201 N CA 1.413 54.483 53.050 0.032 0.000 0.852 201 N CB 0.015 38.547 38.487 0.075 0.000 0.998 201 N HN 0.030 nan 8.380 nan 0.000 0.424 202 V N 0.767 120.668 119.914 -0.022 0.000 2.453 202 V HA -0.104 4.017 4.120 0.001 0.000 0.247 202 V C 2.484 178.594 176.094 0.027 0.000 1.048 202 V CA 1.609 63.863 62.300 -0.078 0.000 1.049 202 V CB -0.640 31.045 31.823 -0.231 0.000 0.672 202 V HN 0.379 nan 8.190 nan 0.000 0.457 203 R N 0.660 121.114 120.500 -0.078 0.000 2.091 203 R HA -0.199 4.142 4.340 0.001 0.000 0.238 203 R C 2.149 178.332 176.300 -0.195 0.000 1.136 203 R CA 2.050 58.014 56.100 -0.227 0.000 0.959 203 R CB -0.294 29.683 30.300 -0.537 0.000 0.856 203 R HN 0.498 nan 8.270 nan 0.000 0.437 204 N N 0.237 118.875 118.700 -0.102 0.000 2.166 204 N HA -0.190 4.550 4.740 0.001 0.000 0.186 204 N C 1.466 177.013 175.510 0.061 0.000 1.019 204 N CA 1.368 54.393 53.050 -0.043 0.000 0.856 204 N CB -0.479 38.008 38.487 -0.001 0.000 0.993 204 N HN 0.256 nan 8.380 nan 0.000 0.426 205 F N 1.789 121.746 119.950 0.012 0.000 2.102 205 F HA -0.051 4.477 4.527 0.001 0.000 0.298 205 F C 1.991 177.824 175.800 0.055 0.000 1.105 205 F CA 1.078 59.122 58.000 0.074 0.000 1.239 205 F CB -0.479 38.633 39.000 0.188 0.000 0.991 205 F HN -0.078 nan 8.300 nan 0.000 0.474 206 L N 0.380 121.526 121.223 -0.129 0.000 2.017 206 L HA -0.227 4.113 4.340 0.001 0.000 0.208 206 L C 2.532 179.327 176.870 -0.124 0.000 1.073 206 L CA 1.754 56.466 54.840 -0.213 0.000 0.745 206 L CB -0.825 41.308 42.059 0.124 0.000 0.894 206 L HN 0.093 nan 8.230 nan 0.000 0.432 207 K N -0.241 120.140 120.400 -0.031 0.000 2.147 207 K HA -0.241 4.079 4.320 0.001 0.000 0.205 207 K C 2.129 178.689 176.600 -0.066 0.000 1.049 207 K CA 1.274 57.552 56.287 -0.016 0.000 0.936 207 K CB -0.113 32.349 32.500 -0.063 0.000 0.722 207 K HN 0.328 nan 8.250 nan 0.000 0.446 208 Q N 0.568 120.311 119.800 -0.096 0.000 2.297 208 Q HA -0.075 4.266 4.340 0.001 0.000 0.204 208 Q C 1.162 177.093 176.000 -0.115 0.000 0.962 208 Q CA 1.029 56.786 55.803 -0.077 0.000 0.879 208 Q CB 0.290 29.006 28.738 -0.037 0.000 0.947 208 Q HN 0.266 nan 8.270 nan 0.000 0.462 209 N N -0.624 117.946 118.700 -0.216 0.000 2.197 209 N HA 0.200 4.940 4.740 0.001 0.000 0.201 209 N C -0.563 174.849 175.510 -0.163 0.000 1.148 209 N CA 0.258 53.170 53.050 -0.229 0.000 0.883 209 N CB 1.193 39.412 38.487 -0.447 0.000 1.012 209 N HN 0.155 nan 8.380 nan 0.000 0.507 210 I N 1.326 121.822 120.570 -0.124 0.000 2.503 210 I HA 0.091 4.262 4.170 0.001 0.000 0.282 210 I C 0.564 176.660 176.117 -0.035 0.000 1.059 210 I CA -0.505 60.752 61.300 -0.071 0.000 1.081 210 I CB 1.952 39.913 38.000 -0.065 0.000 1.210 210 I HN -0.099 nan 8.210 nan 0.000 0.450 211 E N 2.919 123.100 120.200 -0.031 0.000 2.268 211 E HA -0.197 4.153 4.350 0.001 0.000 0.195 211 E C 0.677 177.271 176.600 -0.009 0.000 0.995 211 E CA 1.216 57.605 56.400 -0.019 0.000 0.836 211 E CB -0.049 29.638 29.700 -0.021 0.000 0.763 211 E HN 0.696 nan 8.360 nan 0.000 0.491 212 D N 0.466 120.857 120.400 -0.014 0.000 2.501 212 D HA 0.075 4.715 4.640 0.001 0.000 0.224 212 D C 0.248 176.540 176.300 -0.013 0.000 1.202 212 D CA -0.634 53.358 54.000 -0.014 0.000 0.829 212 D CB -0.471 40.312 40.800 -0.028 0.000 1.023 212 D HN 0.296 nan 8.370 nan 0.000 0.499 213 I N 0.861 121.431 120.570 0.000 0.000 2.692 213 I HA 0.045 4.216 4.170 0.001 0.000 0.284 213 I C -0.371 175.744 176.117 -0.002 0.000 1.159 213 I CA -0.078 61.210 61.300 -0.019 0.000 1.423 213 I CB 0.525 38.530 38.000 0.009 0.000 1.380 213 I HN -0.135 nan 8.210 nan 0.000 0.580 214 N N 6.463 125.091 118.700 -0.119 0.000 2.443 214 N HA 0.361 5.101 4.740 0.001 0.000 0.269 214 N C -1.536 173.830 175.510 -0.240 0.000 0.985 214 N CA -0.329 52.674 53.050 -0.077 0.000 0.921 214 N CB 0.622 39.066 38.487 -0.072 0.000 1.195 214 N HN 0.270 nan 8.380 nan 0.000 0.492 215 F N 1.872 121.812 119.950 -0.016 0.000 2.399 215 F HA 0.629 5.157 4.527 0.001 0.000 0.334 215 F C 1.254 177.049 175.800 -0.009 0.000 1.097 215 F CA -0.557 57.434 58.000 -0.015 0.000 1.076 215 F CB 1.269 40.256 39.000 -0.023 0.000 1.162 215 F HN 0.500 nan 8.300 nan 0.000 0.495 216 A N 0.000 122.888 122.820 0.114 0.000 2.254 216 A HA 0.000 4.321 4.320 0.001 0.000 0.244 216 A CA 0.000 52.082 52.037 0.076 0.000 0.836 216 A CB 0.000 19.028 19.000 0.046 0.000 0.831 216 A HN 0.000 nan 8.150 nan 0.000 0.486