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 2wjm_1_H DATA FIRST_RESID 2 DATA SEQUENCE YHGALAQHLD IAQLVWYAQW LVIWTVVLLY LRREDRREGY PLVEXXXXXX DATA SEQUENCE XXXXXXXXXE LPYPKTFVLP HGGTVTVPRR RPETRELKLA QTDGFEGAPL DATA SEQUENCE QPTGNPLVDA VGPASYAERA EVVDATVDGK AKIVPLRVAT DFSIAEGDVD DATA SEQUENCE PRGLPVVAAD GVEAGTVTDL WVDRSEHYFR YLELSVAGSA RTALIPLGFC DATA SEQUENCE DVKKDKIVVT SILSEQFANV PRLQSRDQIT LREEDKVSAY YAGGLLYATP DATA SEQUENCE ERAESLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.828 175.900 -0.119 0.000 1.272 2 Y CA 0.000 58.046 58.100 -0.091 0.000 1.940 2 Y CB 0.000 38.452 38.460 -0.014 0.000 1.050 3 H N 1.490 120.649 119.070 0.147 0.000 2.886 3 H HA 0.317 4.870 4.556 -0.005 0.000 0.329 3 H C 1.187 176.579 175.328 0.106 0.000 1.044 3 H CA 1.889 57.995 56.048 0.095 0.000 1.456 3 H CB 0.967 30.768 29.762 0.065 0.000 1.464 3 H HN 1.015 nan 8.280 nan 0.000 0.573 4 G N 1.771 110.681 108.800 0.184 0.000 2.176 4 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.253 4 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.253 4 G C 0.467 175.428 174.900 0.102 0.000 0.979 4 G CA 0.048 45.226 45.100 0.129 0.000 0.641 4 G HN 0.915 nan 8.290 nan 0.000 0.530 5 A N 0.194 123.078 122.820 0.108 0.000 2.401 5 A HA 0.798 5.115 4.320 -0.005 0.000 0.259 5 A C 0.381 178.007 177.584 0.071 0.000 1.103 5 A CA 0.190 52.280 52.037 0.088 0.000 0.789 5 A CB 0.473 19.546 19.000 0.120 0.000 1.035 5 A HN 0.847 nan 8.150 nan 0.000 0.491 6 L N 0.992 122.251 121.223 0.059 0.000 2.235 6 L HA 0.725 5.062 4.340 -0.005 0.000 0.260 6 L C 0.871 177.761 176.870 0.033 0.000 1.025 6 L CA -1.125 53.742 54.840 0.045 0.000 0.836 6 L CB 1.488 43.574 42.059 0.045 0.000 1.395 6 L HN 0.793 nan 8.230 nan 0.000 0.443 7 A N 0.543 123.374 122.820 0.018 0.000 2.507 7 A HA 0.360 4.677 4.320 -0.005 0.000 0.235 7 A C -0.092 177.477 177.584 -0.025 0.000 1.070 7 A CA 0.081 52.116 52.037 -0.002 0.000 0.768 7 A CB 0.054 19.049 19.000 -0.008 0.000 1.011 7 A HN 0.723 nan 8.150 nan 0.000 0.502 8 Q N -0.611 119.146 119.800 -0.072 0.000 0.539 8 Q HA -0.224 4.113 4.340 -0.005 0.000 0.301 8 Q C -0.149 175.771 176.000 -0.133 0.000 1.082 8 Q CA 1.664 57.360 55.803 -0.178 0.000 0.356 8 Q CB -0.965 27.686 28.738 -0.146 0.000 5.437 8 Q HN 1.005 nan 8.270 nan 0.000 0.331 9 H N -0.269 118.802 119.070 0.003 0.000 2.842 9 H HA 0.401 4.954 4.556 -0.005 0.000 0.312 9 H C -0.037 175.292 175.328 0.001 0.000 1.137 9 H CA -0.451 55.594 56.048 -0.005 0.000 1.176 9 H CB 0.017 29.772 29.762 -0.012 0.000 1.361 9 H HN 0.075 nan 8.280 nan 0.000 0.557 10 L N 2.212 123.481 121.223 0.078 0.000 2.322 10 L HA 0.280 4.618 4.340 -0.005 0.000 0.279 10 L C -0.263 176.646 176.870 0.065 0.000 1.036 10 L CA -0.511 54.369 54.840 0.066 0.000 0.807 10 L CB 1.353 43.437 42.059 0.041 0.000 1.226 10 L HN 0.425 nan 8.230 nan 0.000 0.433 11 D N 1.233 121.677 120.400 0.073 0.000 2.570 11 D HA 0.343 4.980 4.640 -0.005 0.000 0.244 11 D C 0.840 177.192 176.300 0.086 0.000 1.178 11 D CA -0.673 53.368 54.000 0.069 0.000 0.881 11 D CB 0.735 41.564 40.800 0.049 0.000 1.453 11 D HN 0.347 nan 8.370 nan 0.000 0.447 12 I N 0.505 121.125 120.570 0.083 0.000 2.163 12 I HA -0.258 3.909 4.170 -0.005 0.000 0.243 12 I C 2.479 178.657 176.117 0.103 0.000 1.085 12 I CA 1.799 63.153 61.300 0.090 0.000 1.347 12 I CB -0.460 37.587 38.000 0.079 0.000 1.044 12 I HN 0.657 nan 8.210 nan 0.000 0.408 13 A N -0.012 122.861 122.820 0.089 0.000 1.940 13 A HA -0.312 4.005 4.320 -0.005 0.000 0.219 13 A C 2.327 179.992 177.584 0.136 0.000 1.176 13 A CA 2.008 54.101 52.037 0.094 0.000 0.631 13 A CB -0.781 18.256 19.000 0.062 0.000 0.814 13 A HN 0.545 nan 8.150 nan 0.000 0.446 14 Q N -0.431 119.443 119.800 0.124 0.000 2.061 14 Q HA -0.157 4.180 4.340 -0.005 0.000 0.204 14 Q C 1.997 178.202 176.000 0.341 0.000 0.984 14 Q CA 1.690 57.591 55.803 0.164 0.000 0.846 14 Q CB -0.221 28.600 28.738 0.138 0.000 0.902 14 Q HN 0.714 nan 8.270 nan 0.000 0.421 15 L N -0.208 121.190 121.223 0.292 0.000 2.156 15 L HA -0.125 4.212 4.340 -0.005 0.000 0.208 15 L C 2.335 179.392 176.870 0.311 0.000 1.095 15 L CA 0.469 55.509 54.840 0.332 0.000 0.770 15 L CB -0.249 41.925 42.059 0.192 0.000 0.914 15 L HN 0.129 nan 8.230 nan 0.000 0.439 16 V N -1.301 118.748 119.914 0.224 0.000 2.515 16 V HA -0.258 3.859 4.120 -0.005 0.000 0.250 16 V C 2.070 178.272 176.094 0.181 0.000 1.058 16 V CA 1.475 63.873 62.300 0.164 0.000 1.064 16 V CB -0.612 31.272 31.823 0.102 0.000 0.675 16 V HN 0.583 nan 8.190 nan 0.000 0.461 17 W N 0.433 121.746 121.300 0.020 0.000 2.335 17 W HA -0.240 4.417 4.660 -0.005 0.000 0.311 17 W C 2.397 178.918 176.519 0.003 0.000 1.213 17 W CA 1.850 59.159 57.345 -0.059 0.000 1.274 17 W CB -0.456 28.921 29.460 -0.139 0.000 1.148 17 W HN 0.303 nan 8.180 nan 0.000 0.498 18 Y N 0.267 120.821 120.300 0.424 0.000 2.181 18 Y HA -0.206 4.341 4.550 -0.005 0.000 0.288 18 Y C 2.631 178.603 175.900 0.120 0.000 1.146 18 Y CA 2.145 60.407 58.100 0.269 0.000 1.164 18 Y CB -1.527 37.115 38.460 0.303 0.000 0.982 18 Y HN 0.045 nan 8.280 nan 0.000 0.515 19 A N -0.212 122.757 122.820 0.249 0.000 1.940 19 A HA -0.324 3.993 4.320 -0.005 0.000 0.219 19 A C 2.170 179.770 177.584 0.026 0.000 1.176 19 A CA 2.081 54.193 52.037 0.125 0.000 0.631 19 A CB -0.832 18.227 19.000 0.098 0.000 0.814 19 A HN 0.530 nan 8.150 nan 0.000 0.446 20 Q N -1.475 118.278 119.800 -0.077 0.000 2.046 20 Q HA -0.166 4.171 4.340 -0.005 0.000 0.200 20 Q C 1.850 177.688 176.000 -0.270 0.000 0.975 20 Q CA 1.778 57.446 55.803 -0.226 0.000 0.836 20 Q CB -0.373 28.145 28.738 -0.367 0.000 0.896 20 Q HN 0.765 nan 8.270 nan 0.000 0.428 21 W N -0.196 120.912 121.300 -0.319 0.000 2.363 21 W HA -0.158 4.499 4.660 -0.005 0.000 0.296 21 W C 1.916 178.410 176.519 -0.042 0.000 1.212 21 W CA 0.395 57.576 57.345 -0.274 0.000 1.260 21 W CB -0.105 29.121 29.460 -0.389 0.000 1.131 21 W HN 0.309 nan 8.180 nan 0.000 0.530 22 L N -0.026 121.350 121.223 0.255 0.000 2.046 22 L HA -0.173 4.164 4.340 -0.005 0.000 0.208 22 L C 2.117 179.076 176.870 0.149 0.000 1.077 22 L CA 1.769 56.743 54.840 0.224 0.000 0.747 22 L CB -1.213 40.949 42.059 0.172 0.000 0.896 22 L HN -0.160 nan 8.230 nan 0.000 0.432 23 V N -0.084 119.864 119.914 0.057 0.000 2.287 23 V HA -0.334 3.783 4.120 -0.005 0.000 0.248 23 V C 2.521 178.601 176.094 -0.024 0.000 1.053 23 V CA 2.320 64.621 62.300 0.003 0.000 1.027 23 V CB -0.503 31.290 31.823 -0.050 0.000 0.646 23 V HN 0.430 nan 8.190 nan 0.000 0.447 24 I N -1.470 119.037 120.570 -0.106 0.000 2.127 24 I HA -0.291 3.876 4.170 -0.005 0.000 0.241 24 I C 2.385 178.397 176.117 -0.174 0.000 1.075 24 I CA 2.213 63.373 61.300 -0.232 0.000 1.334 24 I CB -0.350 37.371 38.000 -0.464 0.000 1.040 24 I HN 0.349 nan 8.210 nan 0.000 0.405 25 W N 0.511 121.886 121.300 0.125 0.000 2.402 25 W HA -0.155 4.502 4.660 -0.005 0.000 0.286 25 W C 2.705 179.265 176.519 0.068 0.000 1.221 25 W CA 0.889 58.293 57.345 0.099 0.000 1.257 25 W CB -0.612 28.901 29.460 0.088 0.000 1.120 25 W HN 0.009 nan 8.180 nan 0.000 0.551 26 T N 0.296 115.002 114.554 0.254 0.000 2.708 26 T HA -0.196 4.151 4.350 -0.005 0.000 0.266 26 T C 1.840 176.627 174.700 0.146 0.000 1.037 26 T CA 1.685 63.886 62.100 0.167 0.000 1.146 26 T CB -0.746 68.189 68.868 0.111 0.000 0.865 26 T HN -0.120 nan 8.240 nan 0.000 0.435 27 V N 1.219 121.196 119.914 0.104 0.000 2.295 27 V HA -0.148 3.969 4.120 -0.005 0.000 0.246 27 V C 2.670 178.862 176.094 0.164 0.000 1.049 27 V CA 1.352 63.721 62.300 0.115 0.000 1.024 27 V CB -0.757 31.088 31.823 0.037 0.000 0.648 27 V HN 0.296 nan 8.190 nan 0.000 0.447 28 V N -0.221 119.766 119.914 0.122 0.000 2.261 28 V HA -0.258 3.859 4.120 -0.005 0.000 0.246 28 V C 2.235 178.435 176.094 0.177 0.000 1.047 28 V CA 2.258 64.640 62.300 0.137 0.000 1.015 28 V CB -0.502 31.397 31.823 0.127 0.000 0.642 28 V HN 0.427 nan 8.190 nan 0.000 0.446 29 L N -1.317 120.045 121.223 0.231 0.000 2.162 29 L HA -0.016 4.321 4.340 -0.005 0.000 0.205 29 L C 2.028 178.964 176.870 0.112 0.000 1.086 29 L CA 0.704 55.647 54.840 0.171 0.000 0.778 29 L CB -0.266 41.899 42.059 0.178 0.000 0.928 29 L HN 0.282 nan 8.230 nan 0.000 0.446 30 L N -2.149 119.153 121.223 0.131 0.000 2.567 30 L HA 0.008 4.345 4.340 -0.005 0.000 0.225 30 L C 1.468 178.431 176.870 0.154 0.000 1.119 30 L CA 1.189 56.097 54.840 0.113 0.000 0.871 30 L CB -0.436 41.688 42.059 0.108 0.000 1.036 30 L HN 0.190 nan 8.230 nan 0.000 0.459 31 Y N -1.594 118.722 120.300 0.027 0.000 2.886 31 Y HA 0.180 4.727 4.550 -0.004 0.000 0.244 31 Y C 1.988 177.894 175.900 0.010 0.000 1.017 31 Y CA 0.407 58.514 58.100 0.013 0.000 1.389 31 Y CB -0.011 38.454 38.460 0.008 0.000 1.477 31 Y HN -0.110 nan 8.280 nan 0.000 0.466 32 L N 0.517 121.701 121.223 -0.064 0.000 2.017 32 L HA -0.181 4.156 4.340 -0.005 0.000 0.208 32 L C 2.338 179.120 176.870 -0.147 0.000 1.073 32 L CA 1.295 56.038 54.840 -0.161 0.000 0.745 32 L CB -0.416 41.655 42.059 0.019 0.000 0.894 32 L HN 0.154 nan 8.230 nan 0.000 0.432 33 R N -0.005 120.459 120.500 -0.060 0.000 2.189 33 R HA -0.062 4.275 4.340 -0.005 0.000 0.223 33 R C 2.251 178.481 176.300 -0.118 0.000 1.092 33 R CA 0.868 56.935 56.100 -0.055 0.000 0.989 33 R CB -0.400 29.902 30.300 0.004 0.000 0.876 33 R HN 0.405 nan 8.270 nan 0.000 0.457 34 R N 0.329 120.744 120.500 -0.142 0.000 2.093 34 R HA -0.026 4.311 4.340 -0.005 0.000 0.224 34 R C 1.881 178.057 176.300 -0.207 0.000 1.101 34 R CA 0.714 56.714 56.100 -0.167 0.000 0.979 34 R CB 0.059 30.291 30.300 -0.113 0.000 0.877 34 R HN 0.086 nan 8.270 nan 0.000 0.441 35 E N 0.803 120.834 120.200 -0.281 0.000 2.153 35 E HA -0.163 4.184 4.350 -0.005 0.000 0.194 35 E C 1.242 177.755 176.600 -0.146 0.000 0.988 35 E CA 1.033 57.283 56.400 -0.250 0.000 0.811 35 E CB -0.122 29.350 29.700 -0.380 0.000 0.746 35 E HN 0.288 nan 8.360 nan 0.000 0.466 36 D N 0.343 120.661 120.400 -0.136 0.000 2.309 36 D HA -0.097 4.540 4.640 -0.005 0.000 0.212 36 D C 1.220 177.474 176.300 -0.077 0.000 0.968 36 D CA 0.609 54.565 54.000 -0.073 0.000 0.882 36 D CB -0.091 40.679 40.800 -0.050 0.000 0.918 36 D HN 0.125 nan 8.370 nan 0.000 0.503 37 R N 0.153 120.530 120.500 -0.205 0.000 2.388 37 R HA 0.235 4.572 4.340 -0.005 0.000 0.247 37 R C 1.368 177.580 176.300 -0.146 0.000 0.931 37 R CA -0.134 55.723 56.100 -0.405 0.000 1.082 37 R CB 0.435 30.233 30.300 -0.837 0.000 1.135 37 R HN 0.049 nan 8.270 nan 0.000 0.525 38 R N 0.619 121.097 120.500 -0.038 0.000 2.313 38 R HA 0.049 4.386 4.340 -0.005 0.000 0.199 38 R C -0.071 176.281 176.300 0.087 0.000 0.958 38 R CA 0.677 56.791 56.100 0.024 0.000 1.047 38 R CB 0.289 30.608 30.300 0.031 0.000 0.955 38 R HN 0.119 nan 8.270 nan 0.000 0.481 39 E N -0.544 119.733 120.200 0.128 0.000 2.293 39 E HA 0.282 4.629 4.350 -0.005 0.000 0.270 39 E C 0.290 177.017 176.600 0.211 0.000 0.879 39 E CA -0.359 56.124 56.400 0.138 0.000 0.756 39 E CB 1.976 31.733 29.700 0.096 0.000 1.208 39 E HN 0.159 nan 8.360 nan 0.000 0.428 40 G N 1.635 110.508 108.800 0.122 0.000 2.176 40 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.253 40 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.253 40 G C -0.412 174.426 174.900 -0.102 0.000 0.979 40 G CA 0.285 45.391 45.100 0.010 0.000 0.641 40 G HN 0.365 nan 8.290 nan 0.000 0.530 41 Y N 1.265 121.563 120.300 -0.004 0.000 2.487 41 Y HA 0.615 5.163 4.550 -0.003 0.000 0.337 41 Y C -1.551 174.343 175.900 -0.011 0.000 1.076 41 Y CA -2.194 55.901 58.100 -0.008 0.000 1.115 41 Y CB 1.479 39.935 38.460 -0.007 0.000 1.235 41 Y HN 0.015 nan 8.280 nan 0.000 0.468 42 P HA 0.210 nan 4.420 nan 0.000 0.274 42 P C -0.625 176.633 177.300 -0.071 0.000 1.231 42 P CA -0.300 62.854 63.100 0.091 0.000 0.790 42 P CB 1.011 32.746 31.700 0.058 0.000 0.951 43 L N 1.016 122.144 121.223 -0.158 0.000 2.476 43 L HA 0.260 4.597 4.340 -0.005 0.000 0.264 43 L C 0.930 177.727 176.870 -0.121 0.000 1.224 43 L CA -0.356 54.344 54.840 -0.233 0.000 0.821 43 L CB 0.134 42.051 42.059 -0.236 0.000 1.101 43 L HN 0.259 nan 8.230 nan 0.000 0.488 44 V N -2.352 117.490 119.914 -0.120 0.000 3.074 44 V HA 0.786 4.903 4.120 -0.005 0.000 0.314 44 V C -0.169 175.877 176.094 -0.079 0.000 1.117 44 V CA -0.390 61.860 62.300 -0.083 0.000 1.014 44 V CB 1.642 33.419 31.823 -0.077 0.000 1.057 44 V HN 0.934 nan 8.190 nan 0.000 0.438 62 L N 3.990 125.183 121.223 -0.051 0.000 2.289 62 L HA 0.566 4.903 4.340 -0.005 0.000 0.285 62 L C -1.871 174.977 176.870 -0.037 0.000 1.049 62 L CA -1.981 52.813 54.840 -0.077 0.000 0.804 62 L CB 0.642 42.673 42.059 -0.047 0.000 1.195 62 L HN 0.101 nan 8.230 nan 0.000 0.428 63 P HA 0.029 nan 4.420 nan 0.000 0.274 63 P C -0.936 176.394 177.300 0.050 0.000 1.246 63 P CA -0.363 62.743 63.100 0.010 0.000 0.795 63 P CB 0.626 32.315 31.700 -0.017 0.000 1.006 64 Y N 1.922 122.205 120.300 -0.027 0.000 2.511 64 Y HA 0.135 4.683 4.550 -0.004 0.000 0.332 64 Y C -1.646 174.236 175.900 -0.030 0.000 1.177 64 Y CA -1.167 56.919 58.100 -0.022 0.000 1.422 64 Y CB -0.355 38.094 38.460 -0.019 0.000 1.271 64 Y HN 0.325 nan 8.280 nan 0.000 0.550 65 P HA 0.005 nan 4.420 nan 0.000 0.266 65 P C -1.427 175.893 177.300 0.033 0.000 1.193 65 P CA -0.002 63.047 63.100 -0.084 0.000 0.770 65 P CB 0.446 32.035 31.700 -0.185 0.000 0.836 66 K N 1.512 121.899 120.400 -0.022 0.000 2.213 66 K HA 0.412 4.730 4.320 -0.005 0.000 0.270 66 K C -0.841 175.645 176.600 -0.189 0.000 1.002 66 K CA -0.350 55.861 56.287 -0.127 0.000 0.868 66 K CB 0.660 33.031 32.500 -0.215 0.000 1.093 66 K HN 0.346 nan 8.250 nan 0.000 0.454 67 T N 4.323 118.742 114.554 -0.225 0.000 2.797 67 T HA 0.428 4.775 4.350 -0.005 0.000 0.279 67 T C -0.965 173.567 174.700 -0.281 0.000 0.991 67 T CA -0.395 61.618 62.100 -0.144 0.000 0.979 67 T CB 0.254 69.104 68.868 -0.030 0.000 0.943 67 T HN 0.291 nan 8.240 nan 0.000 0.444 68 F N 1.652 121.620 119.950 0.030 0.000 2.436 68 F HA 0.493 5.017 4.527 -0.005 0.000 0.340 68 F C 0.214 176.025 175.800 0.018 0.000 1.113 68 F CA -1.102 56.911 58.000 0.023 0.000 1.022 68 F CB 1.279 40.291 39.000 0.020 0.000 1.128 68 F HN 0.174 nan 8.300 nan 0.000 0.466 69 V N 5.294 125.320 119.914 0.187 0.000 2.408 69 V HA 0.193 4.310 4.120 -0.005 0.000 0.267 69 V C 0.329 176.481 176.094 0.098 0.000 1.047 69 V CA -0.591 61.776 62.300 0.110 0.000 0.937 69 V CB 0.681 32.543 31.823 0.064 0.000 0.999 69 V HN 0.555 nan 8.190 nan 0.000 0.472 70 L N 7.532 128.797 121.223 0.071 0.000 2.436 70 L HA 0.276 4.613 4.340 -0.005 0.000 0.265 70 L C -0.767 176.079 176.870 -0.040 0.000 1.168 70 L CA -1.408 53.450 54.840 0.030 0.000 0.815 70 L CB 0.808 42.896 42.059 0.047 0.000 1.109 70 L HN 0.460 nan 8.230 nan 0.000 0.462 71 P HA -0.148 nan 4.420 nan 0.000 0.219 71 P C 0.514 177.505 177.300 -0.514 0.000 1.146 71 P CA 1.484 64.368 63.100 -0.361 0.000 0.808 71 P CB 0.134 31.517 31.700 -0.528 0.000 0.779 72 H N -1.305 117.782 119.070 0.029 0.000 2.575 72 H HA 0.492 5.045 4.556 -0.005 0.000 0.256 72 H C 0.880 176.225 175.328 0.028 0.000 1.162 72 H CA 0.381 56.445 56.048 0.027 0.000 0.969 72 H CB 0.399 30.176 29.762 0.025 0.000 1.796 72 H HN 0.118 nan 8.280 nan 0.000 0.607 73 G N -0.178 108.673 108.800 0.085 0.000 2.617 73 G HA2 0.294 4.252 3.960 -0.005 0.000 0.686 73 G HA3 0.294 4.252 3.960 -0.005 0.000 0.686 73 G C 0.099 175.037 174.900 0.065 0.000 1.214 73 G CA -0.345 44.796 45.100 0.069 0.000 0.796 73 G HN 0.812 nan 8.290 nan 0.000 0.654 74 G N -0.904 107.928 108.800 0.054 0.000 2.795 74 G HA2 0.498 4.455 3.960 -0.005 0.000 0.664 74 G HA3 0.498 4.455 3.960 -0.005 0.000 0.664 74 G C 0.322 175.259 174.900 0.061 0.000 1.381 74 G CA 0.747 45.880 45.100 0.055 0.000 0.853 74 G HN 3.031 nan 8.290 nan 0.000 0.545 75 T N -3.500 111.094 114.554 0.067 0.000 2.865 75 T HA 0.843 5.190 4.350 -0.005 0.000 0.294 75 T C -0.707 174.050 174.700 0.096 0.000 1.119 75 T CA -0.062 62.090 62.100 0.086 0.000 1.007 75 T CB 2.161 71.074 68.868 0.074 0.000 1.225 75 T HN 2.204 nan 8.240 nan 0.000 0.515 76 V N 0.398 120.395 119.914 0.139 0.000 2.925 76 V HA 0.757 4.874 4.120 -0.005 0.000 0.311 76 V C -1.074 175.125 176.094 0.176 0.000 1.104 76 V CA -0.334 62.052 62.300 0.143 0.000 0.954 76 V CB 2.473 34.379 31.823 0.140 0.000 1.022 76 V HN 1.243 nan 8.190 nan 0.000 0.427 77 T N 5.256 119.885 114.554 0.124 0.000 2.812 77 T HA 0.588 4.935 4.350 -0.005 0.000 0.282 77 T C -0.568 174.195 174.700 0.106 0.000 0.990 77 T CA -0.304 61.854 62.100 0.096 0.000 0.960 77 T CB 1.355 70.247 68.868 0.040 0.000 0.948 77 T HN 0.988 nan 8.240 nan 0.000 0.438 78 V N 2.181 122.174 119.914 0.132 0.000 2.630 78 V HA 0.808 4.925 4.120 -0.005 0.000 0.305 78 V C -2.537 173.600 176.094 0.073 0.000 1.046 78 V CA -2.758 59.620 62.300 0.130 0.000 0.934 78 V CB 1.158 33.110 31.823 0.215 0.000 1.003 78 V HN 0.593 nan 8.190 nan 0.000 0.451 79 P HA 0.261 nan 4.420 nan 0.000 0.274 79 P C -0.448 176.885 177.300 0.055 0.000 1.231 79 P CA -0.527 62.615 63.100 0.070 0.000 0.790 79 P CB 0.605 32.346 31.700 0.069 0.000 0.951 80 R N 2.126 122.659 120.500 0.055 0.000 2.570 80 R HA 0.204 4.541 4.340 -0.005 0.000 0.277 80 R C -0.329 175.989 176.300 0.030 0.000 1.039 80 R CA -0.114 56.012 56.100 0.044 0.000 1.065 80 R CB 0.183 30.509 30.300 0.043 0.000 0.964 80 R HN 0.274 nan 8.270 nan 0.000 0.428 81 R N 3.418 123.933 120.500 0.024 0.000 2.310 81 R HA 0.321 4.658 4.340 -0.005 0.000 0.324 81 R C -0.391 175.919 176.300 0.016 0.000 0.955 81 R CA -0.928 55.181 56.100 0.015 0.000 0.830 81 R CB 1.109 31.415 30.300 0.009 0.000 1.154 81 R HN 0.569 nan 8.270 nan 0.000 0.458 82 R N 2.802 123.310 120.500 0.014 0.000 2.357 82 R HA 0.241 4.578 4.340 -0.005 0.000 0.296 82 R C -1.351 174.956 176.300 0.012 0.000 1.052 82 R CA -1.719 54.391 56.100 0.016 0.000 0.988 82 R CB 0.591 30.901 30.300 0.017 0.000 1.025 82 R HN 0.318 nan 8.270 nan 0.000 0.469 83 P HA -0.028 nan 4.420 nan 0.000 0.223 83 P C 0.088 177.393 177.300 0.009 0.000 1.151 83 P CA 1.092 64.198 63.100 0.010 0.000 0.787 83 P CB 0.404 32.112 31.700 0.013 0.000 0.788 84 E N -0.808 119.399 120.200 0.011 0.000 2.244 84 E HA 0.588 4.935 4.350 -0.005 0.000 0.266 84 E C -0.653 175.950 176.600 0.004 0.000 0.914 84 E CA -0.754 55.651 56.400 0.009 0.000 0.794 84 E CB 1.442 31.151 29.700 0.015 0.000 1.210 84 E HN -0.074 nan 8.360 nan 0.000 0.414 85 T N 0.520 115.073 114.554 -0.001 0.000 2.848 85 T HA 0.563 4.910 4.350 -0.005 0.000 0.285 85 T C -0.414 174.277 174.700 -0.015 0.000 0.995 85 T CA -0.553 61.541 62.100 -0.011 0.000 0.970 85 T CB 0.912 69.772 68.868 -0.014 0.000 0.976 85 T HN 0.593 nan 8.240 nan 0.000 0.441 86 R N 2.748 123.231 120.500 -0.029 0.000 2.500 86 R HA 0.394 4.731 4.340 -0.005 0.000 0.275 86 R C -0.093 176.183 176.300 -0.039 0.000 1.051 86 R CA -0.533 55.545 56.100 -0.035 0.000 1.088 86 R CB 0.730 30.988 30.300 -0.071 0.000 1.063 86 R HN 0.694 nan 8.270 nan 0.000 0.511 87 E N 3.967 124.148 120.200 -0.031 0.000 2.167 87 E HA 0.145 4.492 4.350 -0.005 0.000 0.284 87 E C -0.962 175.614 176.600 -0.040 0.000 1.016 87 E CA -0.433 55.949 56.400 -0.030 0.000 0.817 87 E CB 0.796 30.484 29.700 -0.020 0.000 1.080 87 E HN 0.464 nan 8.360 nan 0.000 0.397 88 L N 5.437 126.634 121.223 -0.044 0.000 2.257 88 L HA 0.268 4.605 4.340 -0.005 0.000 0.290 88 L C 0.444 177.289 176.870 -0.041 0.000 1.044 88 L CA -0.368 54.443 54.840 -0.049 0.000 0.810 88 L CB 0.866 42.894 42.059 -0.051 0.000 1.193 88 L HN 0.417 nan 8.230 nan 0.000 0.425 89 K N 6.003 126.377 120.400 -0.043 0.000 2.480 89 K HA 0.366 4.683 4.320 -0.005 0.000 0.241 89 K C -0.879 175.691 176.600 -0.049 0.000 1.261 89 K CA 0.085 56.345 56.287 -0.044 0.000 1.193 89 K CB -0.084 32.388 32.500 -0.047 0.000 1.598 89 K HN 0.480 nan 8.250 nan 0.000 0.278 90 L N 0.917 122.116 121.223 -0.040 0.000 2.431 90 L HA 0.528 4.865 4.340 -0.005 0.000 0.266 90 L C -0.666 176.187 176.870 -0.027 0.000 0.978 90 L CA -0.867 53.953 54.840 -0.034 0.000 0.822 90 L CB 2.061 44.103 42.059 -0.029 0.000 1.310 90 L HN 0.263 nan 8.230 nan 0.000 0.409 91 A N 2.513 125.320 122.820 -0.022 0.000 2.340 91 A HA 0.659 4.976 4.320 -0.005 0.000 0.331 91 A C -0.704 176.874 177.584 -0.009 0.000 1.140 91 A CA -0.598 51.430 52.037 -0.016 0.000 0.801 91 A CB 1.369 20.360 19.000 -0.015 0.000 1.234 91 A HN 0.715 nan 8.150 nan 0.000 0.469 92 Q N 0.499 120.294 119.800 -0.009 0.000 2.340 92 Q HA 0.326 4.663 4.340 -0.005 0.000 0.249 92 Q C 0.464 176.469 176.000 0.008 0.000 0.957 92 Q CA 0.251 56.053 55.803 -0.002 0.000 0.882 92 Q CB 0.432 29.165 28.738 -0.008 0.000 1.235 92 Q HN 0.739 nan 8.270 nan 0.000 0.439 93 T N -1.925 112.641 114.554 0.019 0.000 3.057 93 T HA 0.123 4.470 4.350 -0.005 0.000 0.254 93 T C -0.022 174.700 174.700 0.036 0.000 1.094 93 T CA 0.490 62.606 62.100 0.027 0.000 1.088 93 T CB 0.278 69.167 68.868 0.034 0.000 0.934 93 T HN 0.670 nan 8.240 nan 0.000 0.497 94 D N -1.479 118.948 120.400 0.046 0.000 2.710 94 D HA 0.400 5.037 4.640 -0.005 0.000 0.276 94 D C 0.784 177.124 176.300 0.066 0.000 1.267 94 D CA -0.072 53.965 54.000 0.063 0.000 0.772 94 D CB 1.112 41.968 40.800 0.094 0.000 1.299 94 D HN 0.018 nan 8.370 nan 0.000 0.421 95 G N 0.179 109.024 108.800 0.076 0.000 2.511 95 G HA2 -0.060 3.897 3.960 -0.005 0.000 0.217 95 G HA3 -0.060 3.897 3.960 -0.005 0.000 0.217 95 G C 0.761 175.717 174.900 0.094 0.000 1.133 95 G CA 0.099 45.237 45.100 0.064 0.000 0.792 95 G HN 0.314 nan 8.290 nan 0.000 0.539 96 F N 2.512 122.459 119.950 -0.005 0.000 2.608 96 F HA 0.368 4.891 4.527 -0.006 0.000 0.380 96 F C 1.472 177.268 175.800 -0.007 0.000 1.083 96 F CA -0.057 57.940 58.000 -0.005 0.000 1.266 96 F CB 0.566 39.563 39.000 -0.004 0.000 1.076 96 F HN 0.248 nan 8.300 nan 0.000 0.574 97 E N 4.100 123.843 120.200 -0.763 0.000 2.147 97 E HA -0.151 4.196 4.350 -0.005 0.000 0.199 97 E C 1.909 178.036 176.600 -0.788 0.000 1.005 97 E CA 1.469 57.465 56.400 -0.674 0.000 0.810 97 E CB -1.248 28.139 29.700 -0.522 0.000 0.736 97 E HN 0.917 nan 8.360 nan 0.000 0.460 98 G N -0.775 107.105 108.800 -1.534 0.000 3.284 98 G HA2 0.478 4.435 3.960 -0.005 0.000 0.236 98 G HA3 0.478 4.435 3.960 -0.005 0.000 0.236 98 G C 0.680 175.518 174.900 -0.103 0.000 1.158 98 G CA 0.535 45.262 45.100 -0.621 0.000 0.774 98 G HN 0.786 nan 8.290 nan 0.000 0.545 99 A N 1.387 124.182 122.820 -0.042 0.000 2.445 99 A HA 0.586 4.903 4.320 -0.005 0.000 0.242 99 A C -1.553 176.058 177.584 0.046 0.000 1.075 99 A CA -0.834 51.286 52.037 0.138 0.000 0.777 99 A CB 0.324 19.412 19.000 0.147 0.000 1.013 99 A HN 0.232 nan 8.150 nan 0.000 0.493 100 P HA 0.393 nan 4.420 nan 0.000 0.274 100 P C -0.726 176.589 177.300 0.024 0.000 1.237 100 P CA -0.157 62.964 63.100 0.035 0.000 0.793 100 P CB 0.534 32.260 31.700 0.043 0.000 0.977 101 L N 0.535 121.769 121.223 0.017 0.000 2.387 101 L HA 0.507 4.844 4.340 -0.005 0.000 0.266 101 L C 0.643 177.528 176.870 0.025 0.000 1.059 101 L CA -0.668 54.179 54.840 0.012 0.000 0.801 101 L CB 0.878 42.937 42.059 -0.001 0.000 1.223 101 L HN 0.414 nan 8.230 nan 0.000 0.456 102 Q N 2.024 121.831 119.800 0.013 0.000 2.304 102 Q HA 0.415 4.752 4.340 -0.005 0.000 0.270 102 Q C -2.574 173.416 176.000 -0.017 0.000 1.035 102 Q CA -1.897 53.913 55.803 0.013 0.000 0.781 102 Q CB 2.590 31.335 28.738 0.011 0.000 1.261 102 Q HN 0.203 nan 8.270 nan 0.000 0.444 103 P HA -0.049 nan 4.420 nan 0.000 0.264 103 P C 0.249 177.500 177.300 -0.082 0.000 1.183 103 P CA 0.337 63.376 63.100 -0.102 0.000 0.763 103 P CB 0.827 32.390 31.700 -0.228 0.000 0.807 104 T N -0.167 114.343 114.554 -0.072 0.000 3.065 104 T HA 0.293 4.640 4.350 -0.005 0.000 0.252 104 T C 0.990 175.653 174.700 -0.063 0.000 1.099 104 T CA 0.608 62.674 62.100 -0.055 0.000 1.063 104 T CB -0.005 68.838 68.868 -0.042 0.000 0.948 104 T HN 0.468 nan 8.240 nan 0.000 0.506 105 G N 1.208 109.957 108.800 -0.085 0.000 3.253 105 G HA2 0.414 4.371 3.960 -0.005 0.000 0.175 105 G HA3 0.414 4.371 3.960 -0.005 0.000 0.175 105 G C -1.308 173.519 174.900 -0.122 0.000 1.098 105 G CA -0.742 44.308 45.100 -0.084 0.000 0.790 105 G HN 0.242 nan 8.290 nan 0.000 0.648 106 N N 1.856 120.487 118.700 -0.114 0.000 2.406 106 N HA 0.287 5.024 4.740 -0.005 0.000 0.251 106 N C -1.307 174.083 175.510 -0.201 0.000 1.069 106 N CA -2.123 50.838 53.050 -0.149 0.000 0.947 106 N CB 1.930 40.361 38.487 -0.093 0.000 1.111 106 N HN 0.008 nan 8.380 nan 0.000 0.497 107 P HA -0.080 nan 4.420 nan 0.000 0.223 107 P C 1.405 178.547 177.300 -0.263 0.000 1.151 107 P CA 0.780 63.634 63.100 -0.410 0.000 0.787 107 P CB 0.591 31.691 31.700 -0.999 0.000 0.788 108 L N 0.010 121.069 121.223 -0.273 0.000 2.044 108 L HA -0.101 4.236 4.340 -0.005 0.000 0.205 108 L C 2.851 179.671 176.870 -0.084 0.000 1.075 108 L CA 1.514 56.162 54.840 -0.321 0.000 0.747 108 L CB -1.263 40.417 42.059 -0.632 0.000 0.903 108 L HN -0.095 nan 8.230 nan 0.000 0.435 109 V N -3.006 116.904 119.914 -0.007 0.000 2.379 109 V HA -0.158 3.959 4.120 -0.005 0.000 0.245 109 V C 1.722 177.845 176.094 0.048 0.000 1.044 109 V CA 1.733 64.077 62.300 0.074 0.000 1.036 109 V CB -0.683 31.166 31.823 0.043 0.000 0.664 109 V HN 0.299 nan 8.190 nan 0.000 0.453 110 D N 1.451 121.848 120.400 -0.005 0.000 2.348 110 D HA 0.216 4.853 4.640 -0.005 0.000 0.216 110 D C 1.318 177.632 176.300 0.023 0.000 0.970 110 D CA 1.259 55.257 54.000 -0.003 0.000 0.889 110 D CB -0.296 40.474 40.800 -0.050 0.000 0.912 110 D HN 0.994 nan 8.370 nan 0.000 0.524 111 A N -0.193 122.651 122.820 0.040 0.000 2.475 111 A HA -0.066 4.251 4.320 -0.005 0.000 0.295 111 A C 0.451 178.041 177.584 0.010 0.000 1.457 111 A CA 0.670 52.761 52.037 0.089 0.000 0.734 111 A CB -2.175 16.999 19.000 0.289 0.000 1.118 111 A HN 0.370 nan 8.150 nan 0.000 0.400 112 V N -2.220 117.691 119.914 -0.005 0.000 3.046 112 V HA 1.014 5.132 4.120 -0.005 0.000 0.316 112 V C 1.443 177.590 176.094 0.089 0.000 1.104 112 V CA 0.099 62.399 62.300 -0.000 0.000 1.006 112 V CB 1.173 32.976 31.823 -0.034 0.000 1.058 112 V HN 2.693 nan 8.190 nan 0.000 0.440 113 G N 2.137 110.990 108.800 0.089 0.000 2.566 113 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.280 113 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.280 113 G C -1.236 173.724 174.900 0.100 0.000 1.225 113 G CA 0.281 45.462 45.100 0.134 0.000 0.966 113 G HN 0.976 nan 8.290 nan 0.000 0.560 114 P HA 0.224 nan 4.420 nan 0.000 0.242 114 P C 1.108 178.457 177.300 0.082 0.000 1.197 114 P CA 1.683 64.811 63.100 0.047 0.000 0.765 114 P CB -0.145 31.537 31.700 -0.030 0.000 0.936 115 A N -0.667 122.227 122.820 0.123 0.000 2.278 115 A HA 0.186 4.503 4.320 -0.005 0.000 0.212 115 A C 1.034 178.691 177.584 0.121 0.000 1.213 115 A CA 0.076 52.166 52.037 0.088 0.000 0.840 115 A CB -0.558 18.468 19.000 0.044 0.000 0.866 115 A HN 0.105 nan 8.150 nan 0.000 0.489 116 S N 0.209 115.966 115.700 0.095 0.000 2.565 116 S HA 0.510 4.977 4.470 -0.005 0.000 0.274 116 S C -0.351 174.316 174.600 0.111 0.000 1.309 116 S CA -0.264 57.960 58.200 0.039 0.000 1.043 116 S CB 0.246 63.438 63.200 -0.014 0.000 0.939 116 S HN 0.530 nan 8.310 nan 0.000 0.504 117 Y N -0.059 120.263 120.300 0.037 0.000 2.598 117 Y HA 0.877 5.425 4.550 -0.004 0.000 0.340 117 Y C -0.257 175.662 175.900 0.032 0.000 1.038 117 Y CA -1.710 56.416 58.100 0.042 0.000 1.100 117 Y CB 0.473 38.959 38.460 0.042 0.000 1.281 117 Y HN 0.600 nan 8.280 nan 0.000 0.488 118 A N 0.929 123.864 122.820 0.191 0.000 2.295 118 A HA 0.455 4.773 4.320 -0.005 0.000 0.318 118 A C -0.247 177.451 177.584 0.190 0.000 1.134 118 A CA -0.899 51.194 52.037 0.093 0.000 0.827 118 A CB 0.383 19.434 19.000 0.085 0.000 1.136 118 A HN 0.753 nan 8.150 nan 0.000 0.493 119 E N 2.015 122.272 120.200 0.095 0.000 2.346 119 E HA 0.064 4.411 4.350 -0.005 0.000 0.317 119 E C 0.034 176.695 176.600 0.101 0.000 1.404 119 E CA 0.099 56.572 56.400 0.122 0.000 1.534 119 E CB -0.328 29.407 29.700 0.059 0.000 1.309 119 E HN 0.455 nan 8.360 nan 0.000 0.499 120 R N 0.275 120.844 120.500 0.116 0.000 2.738 120 R HA 0.370 4.707 4.340 -0.005 0.000 0.275 120 R C 0.558 176.897 176.300 0.065 0.000 1.121 120 R CA -0.338 55.810 56.100 0.080 0.000 1.207 120 R CB 0.449 30.796 30.300 0.079 0.000 1.141 120 R HN 0.216 nan 8.270 nan 0.000 0.571 121 A N 1.257 124.108 122.820 0.052 0.000 2.483 121 A HA -0.019 4.299 4.320 -0.005 0.000 0.238 121 A C 0.161 177.768 177.584 0.038 0.000 1.070 121 A CA -0.005 52.059 52.037 0.044 0.000 0.770 121 A CB 0.212 19.237 19.000 0.042 0.000 1.008 121 A HN 0.610 nan 8.150 nan 0.000 0.497 122 E N 1.118 121.337 120.200 0.032 0.000 2.325 122 E HA 0.255 4.602 4.350 -0.005 0.000 0.295 122 E C -0.380 176.233 176.600 0.021 0.000 1.461 122 E CA 0.069 56.481 56.400 0.021 0.000 1.698 122 E CB -0.206 29.504 29.700 0.017 0.000 1.496 122 E HN 0.561 nan 8.360 nan 0.000 0.474 123 V N -2.343 117.587 119.914 0.026 0.000 2.823 123 V HA 0.494 4.611 4.120 -0.005 0.000 0.312 123 V C 0.141 176.254 176.094 0.031 0.000 1.072 123 V CA -1.091 61.226 62.300 0.028 0.000 0.937 123 V CB 2.030 33.874 31.823 0.035 0.000 1.013 123 V HN -0.117 nan 8.190 nan 0.000 0.430 124 V N 3.121 123.053 119.914 0.029 0.000 2.470 124 V HA 0.191 4.308 4.120 -0.005 0.000 0.276 124 V C 0.499 176.617 176.094 0.039 0.000 1.040 124 V CA 0.254 62.576 62.300 0.037 0.000 1.008 124 V CB 0.713 32.554 31.823 0.031 0.000 0.990 124 V HN 1.083 nan 8.190 nan 0.000 0.477 125 D N 3.885 124.319 120.400 0.056 0.000 2.455 125 D HA 0.385 5.022 4.640 -0.005 0.000 0.241 125 D C 0.137 176.466 176.300 0.049 0.000 1.138 125 D CA 0.459 54.497 54.000 0.064 0.000 0.877 125 D CB 1.239 42.087 40.800 0.081 0.000 1.187 125 D HN 0.769 nan 8.370 nan 0.000 0.451 126 A N 2.349 125.199 122.820 0.049 0.000 2.330 126 A HA 0.658 4.976 4.320 -0.005 0.000 0.329 126 A C 0.361 177.982 177.584 0.061 0.000 1.135 126 A CA -0.506 51.526 52.037 -0.008 0.000 0.817 126 A CB 0.972 19.859 19.000 -0.188 0.000 1.269 126 A HN 0.627 nan 8.150 nan 0.000 0.469 127 T N -1.504 113.069 114.554 0.032 0.000 2.788 127 T HA 0.295 4.642 4.350 -0.005 0.000 0.280 127 T C 1.150 175.948 174.700 0.163 0.000 0.984 127 T CA 0.231 62.382 62.100 0.085 0.000 0.972 127 T CB 0.848 69.755 68.868 0.066 0.000 1.039 127 T HN 1.150 nan 8.240 nan 0.000 0.530 128 V N 1.233 121.244 119.914 0.162 0.000 2.469 128 V HA -0.121 3.996 4.120 -0.005 0.000 0.251 128 V C 1.916 178.151 176.094 0.235 0.000 1.064 128 V CA 2.550 64.966 62.300 0.194 0.000 1.066 128 V CB -1.023 30.859 31.823 0.097 0.000 0.667 128 V HN 1.020 nan 8.190 nan 0.000 0.461 129 D N -0.975 119.507 120.400 0.136 0.000 2.339 129 D HA 0.182 4.819 4.640 -0.005 0.000 0.217 129 D C 1.430 177.748 176.300 0.029 0.000 1.050 129 D CA 0.874 54.931 54.000 0.095 0.000 0.856 129 D CB 0.091 40.931 40.800 0.065 0.000 0.922 129 D HN 0.679 nan 8.370 nan 0.000 0.518 130 G N 0.521 109.276 108.800 -0.076 0.000 2.132 130 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.234 130 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.234 130 G C 0.105 174.900 174.900 -0.175 0.000 0.989 130 G CA -0.020 44.893 45.100 -0.312 0.000 0.676 130 G HN 0.422 nan 8.290 nan 0.000 0.522 131 K N 0.124 120.473 120.400 -0.085 0.000 2.109 131 K HA 0.728 5.045 4.320 -0.005 0.000 0.243 131 K C 0.821 177.394 176.600 -0.045 0.000 1.006 131 K CA -0.175 56.084 56.287 -0.048 0.000 0.917 131 K CB 1.138 33.632 32.500 -0.010 0.000 1.081 131 K HN 0.541 nan 8.250 nan 0.000 0.468 132 A N 1.533 124.335 122.820 -0.030 0.000 2.520 132 A HA -0.017 4.300 4.320 -0.005 0.000 0.245 132 A C 1.048 178.632 177.584 0.001 0.000 1.072 132 A CA 0.250 52.282 52.037 -0.009 0.000 0.761 132 A CB 0.216 19.214 19.000 -0.004 0.000 1.004 132 A HN 0.864 nan 8.150 nan 0.000 0.499 133 K N 2.006 122.425 120.400 0.032 0.000 2.067 133 K HA 0.057 4.374 4.320 -0.005 0.000 0.203 133 K C 0.084 176.715 176.600 0.051 0.000 1.048 133 K CA 0.764 57.076 56.287 0.042 0.000 0.954 133 K CB 0.002 32.545 32.500 0.070 0.000 0.737 133 K HN 0.694 nan 8.250 nan 0.000 0.444 134 I N 3.856 124.501 120.570 0.125 0.000 2.291 134 I HA 0.172 4.339 4.170 -0.005 0.000 0.290 134 I C -0.224 176.052 176.117 0.266 0.000 1.050 134 I CA -0.617 60.826 61.300 0.238 0.000 1.245 134 I CB 0.597 38.812 38.000 0.359 0.000 1.405 134 I HN -0.059 nan 8.210 nan 0.000 0.478 135 V N 5.416 125.357 119.914 0.045 0.000 3.049 135 V HA 0.720 4.837 4.120 -0.005 0.000 0.309 135 V C -2.808 172.898 176.094 -0.648 0.000 1.148 135 V CA -2.069 60.008 62.300 -0.373 0.000 0.990 135 V CB 2.363 34.011 31.823 -0.292 0.000 1.039 135 V HN 0.397 nan 8.190 nan 0.000 0.430 136 P HA 0.319 nan 4.420 nan 0.000 0.274 136 P C 0.987 178.035 177.300 -0.421 0.000 1.237 136 P CA -0.299 62.204 63.100 -0.994 0.000 0.793 136 P CB 1.351 32.381 31.700 -1.116 0.000 0.977 137 L N 1.357 122.454 121.223 -0.210 0.000 2.187 137 L HA -0.196 4.141 4.340 -0.005 0.000 0.213 137 L C 2.806 179.625 176.870 -0.085 0.000 1.100 137 L CA 1.572 56.368 54.840 -0.073 0.000 0.765 137 L CB -0.756 41.314 42.059 0.019 0.000 0.904 137 L HN 0.486 nan 8.230 nan 0.000 0.437 138 R N -0.491 119.930 120.500 -0.131 0.000 2.159 138 R HA -0.119 4.218 4.340 -0.005 0.000 0.237 138 R C 1.809 178.045 176.300 -0.105 0.000 1.131 138 R CA 1.479 57.518 56.100 -0.102 0.000 0.982 138 R CB -0.737 29.501 30.300 -0.103 0.000 0.868 138 R HN 0.178 nan 8.270 nan 0.000 0.453 139 V N 1.213 121.030 119.914 -0.161 0.000 2.426 139 V HA 0.115 4.233 4.120 -0.005 0.000 0.242 139 V C 1.454 177.496 176.094 -0.087 0.000 1.036 139 V CA 1.115 63.333 62.300 -0.136 0.000 1.044 139 V CB -0.114 31.590 31.823 -0.199 0.000 0.688 139 V HN 0.473 nan 8.190 nan 0.000 0.462 140 A N 1.126 123.884 122.820 -0.103 0.000 3.037 140 A HA 0.280 4.597 4.320 -0.005 0.000 0.272 140 A C 1.502 179.150 177.584 0.107 0.000 1.723 140 A CA 0.508 52.535 52.037 -0.016 0.000 1.413 140 A CB -0.761 18.119 19.000 -0.199 0.000 1.112 140 A HN 0.572 nan 8.150 nan 0.000 0.606 141 T N -1.906 112.695 114.554 0.077 0.000 3.160 141 T HA -0.064 4.283 4.350 -0.005 0.000 0.257 141 T C 0.632 175.379 174.700 0.079 0.000 1.147 141 T CA 0.964 63.101 62.100 0.063 0.000 1.064 141 T CB -0.228 68.654 68.868 0.024 0.000 0.949 141 T HN 0.600 nan 8.240 nan 0.000 0.526 142 D N -0.377 120.100 120.400 0.129 0.000 2.349 142 D HA 0.153 4.790 4.640 -0.005 0.000 0.214 142 D C -0.152 176.097 176.300 -0.086 0.000 1.063 142 D CA -0.527 53.487 54.000 0.024 0.000 0.847 142 D CB -0.376 40.422 40.800 -0.004 0.000 0.933 142 D HN 0.383 nan 8.370 nan 0.000 0.513 143 F N 1.293 121.212 119.950 -0.053 0.000 2.470 143 F HA 0.535 5.059 4.527 -0.004 0.000 0.329 143 F C 0.924 176.728 175.800 0.005 0.000 1.072 143 F CA -0.606 57.356 58.000 -0.064 0.000 0.989 143 F CB 1.942 40.897 39.000 -0.074 0.000 1.193 143 F HN -0.123 nan 8.300 nan 0.000 0.481 144 S N 0.759 116.566 115.700 0.178 0.000 2.656 144 S HA 0.724 5.191 4.470 -0.005 0.000 0.273 144 S C -1.146 173.616 174.600 0.270 0.000 1.168 144 S CA -0.985 57.322 58.200 0.177 0.000 0.817 144 S CB 1.276 64.516 63.200 0.066 0.000 1.146 144 S HN 0.412 nan 8.310 nan 0.000 0.475 145 I N 1.768 122.481 120.570 0.238 0.000 2.365 145 I HA 0.536 4.703 4.170 -0.005 0.000 0.291 145 I C 0.864 177.069 176.117 0.146 0.000 1.004 145 I CA -0.664 60.794 61.300 0.263 0.000 1.311 145 I CB 1.308 39.394 38.000 0.143 0.000 1.401 145 I HN 0.924 nan 8.210 nan 0.000 0.491 146 A N 4.495 127.400 122.820 0.142 0.000 2.540 146 A HA 0.101 4.419 4.320 -0.005 0.000 0.239 146 A C 0.308 177.929 177.584 0.063 0.000 1.061 146 A CA -0.212 51.874 52.037 0.082 0.000 0.758 146 A CB 0.006 19.054 19.000 0.079 0.000 0.991 146 A HN 0.680 nan 8.150 nan 0.000 0.502 147 E N 0.480 120.705 120.200 0.041 0.000 2.415 147 E HA 0.396 4.743 4.350 -0.005 0.000 0.263 147 E C 1.354 177.972 176.600 0.031 0.000 0.995 147 E CA 1.071 57.489 56.400 0.031 0.000 0.915 147 E CB 0.838 30.550 29.700 0.020 0.000 0.951 147 E HN 2.075 nan 8.360 nan 0.000 0.449 148 G N 2.944 111.761 108.800 0.027 0.000 2.352 148 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.204 148 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.204 148 G C -0.006 174.910 174.900 0.027 0.000 1.004 148 G CA -0.063 45.052 45.100 0.025 0.000 0.648 148 G HN 0.578 nan 8.290 nan 0.000 0.491 149 D N 0.553 120.975 120.400 0.036 0.000 2.277 149 D HA 0.545 5.182 4.640 -0.005 0.000 0.250 149 D C 0.746 177.057 176.300 0.019 0.000 1.032 149 D CA -0.359 53.662 54.000 0.035 0.000 0.947 149 D CB 1.884 42.720 40.800 0.060 0.000 1.159 149 D HN 0.168 nan 8.370 nan 0.000 0.460 150 V N 1.699 121.616 119.914 0.006 0.000 2.585 150 V HA -0.040 4.077 4.120 -0.005 0.000 0.296 150 V C 0.500 176.575 176.094 -0.031 0.000 1.035 150 V CA 0.118 62.411 62.300 -0.011 0.000 1.084 150 V CB 0.749 32.563 31.823 -0.015 0.000 0.953 150 V HN 0.430 nan 8.190 nan 0.000 0.483 151 D N 7.618 127.998 120.400 -0.033 0.000 2.365 151 D HA 0.234 4.871 4.640 -0.005 0.000 0.237 151 D C -1.231 175.032 176.300 -0.062 0.000 1.190 151 D CA -1.979 51.986 54.000 -0.058 0.000 0.867 151 D CB 1.796 42.573 40.800 -0.039 0.000 1.050 151 D HN 0.313 nan 8.370 nan 0.000 0.491 152 P HA 0.018 nan 4.420 nan 0.000 0.241 152 P C 0.123 177.388 177.300 -0.058 0.000 1.191 152 P CA -0.024 63.036 63.100 -0.068 0.000 0.771 152 P CB 0.403 32.053 31.700 -0.083 0.000 0.929 153 R N 0.433 120.895 120.500 -0.062 0.000 2.538 153 R HA 0.290 4.627 4.340 -0.005 0.000 0.282 153 R C 1.377 177.657 176.300 -0.034 0.000 1.009 153 R CA 1.047 57.120 56.100 -0.045 0.000 1.063 153 R CB -0.579 29.695 30.300 -0.045 0.000 0.945 153 R HN 0.205 nan 8.270 nan 0.000 0.414 154 G N 2.256 111.039 108.800 -0.029 0.000 2.176 154 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.253 154 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.253 154 G C 0.132 175.016 174.900 -0.028 0.000 0.979 154 G CA -0.317 44.767 45.100 -0.026 0.000 0.641 154 G HN 0.425 nan 8.290 nan 0.000 0.530 155 L N 2.030 123.234 121.223 -0.032 0.000 2.357 155 L HA 0.459 4.796 4.340 -0.005 0.000 0.273 155 L C -1.563 175.284 176.870 -0.038 0.000 1.080 155 L CA -2.242 52.579 54.840 -0.031 0.000 0.803 155 L CB 1.092 43.133 42.059 -0.030 0.000 1.174 155 L HN -0.059 nan 8.230 nan 0.000 0.443 156 P HA 0.074 nan 4.420 nan 0.000 0.275 156 P C -0.765 176.501 177.300 -0.056 0.000 1.227 156 P CA -0.208 62.863 63.100 -0.050 0.000 0.781 156 P CB 1.163 32.840 31.700 -0.039 0.000 0.906 157 V N 4.193 124.051 119.914 -0.093 0.000 2.383 157 V HA 0.169 4.286 4.120 -0.005 0.000 0.275 157 V C 0.502 176.536 176.094 -0.100 0.000 1.036 157 V CA -0.505 61.731 62.300 -0.106 0.000 0.889 157 V CB 1.514 33.216 31.823 -0.200 0.000 0.985 157 V HN 0.266 nan 8.190 nan 0.000 0.459 158 V N 5.021 124.921 119.914 -0.025 0.000 2.370 158 V HA 0.720 4.837 4.120 -0.005 0.000 0.283 158 V C 0.626 176.768 176.094 0.080 0.000 1.023 158 V CA -0.309 61.998 62.300 0.011 0.000 0.857 158 V CB 1.415 33.248 31.823 0.018 0.000 0.985 158 V HN 1.004 nan 8.190 nan 0.000 0.443 159 A N 4.155 127.046 122.820 0.119 0.000 2.257 159 A HA 0.785 5.102 4.320 -0.005 0.000 0.290 159 A C 1.646 179.322 177.584 0.153 0.000 1.201 159 A CA 0.331 52.507 52.037 0.232 0.000 0.863 159 A CB 0.244 19.445 19.000 0.335 0.000 1.256 159 A HN 1.167 nan 8.150 nan 0.000 0.506 160 A N -0.233 122.677 122.820 0.151 0.000 1.978 160 A HA -0.137 4.180 4.320 -0.005 0.000 0.220 160 A C 1.305 178.936 177.584 0.077 0.000 1.170 160 A CA 2.104 54.202 52.037 0.102 0.000 0.636 160 A CB -0.793 18.260 19.000 0.088 0.000 0.810 160 A HN 0.837 nan 8.150 nan 0.000 0.448 161 D N -1.663 118.785 120.400 0.079 0.000 2.352 161 D HA 0.242 4.879 4.640 -0.005 0.000 0.232 161 D C 1.156 177.487 176.300 0.052 0.000 1.055 161 D CA 0.797 54.833 54.000 0.060 0.000 0.891 161 D CB -0.886 39.949 40.800 0.059 0.000 0.897 161 D HN 0.788 nan 8.370 nan 0.000 0.529 162 G N -0.515 108.318 108.800 0.056 0.000 2.153 162 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.252 162 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.252 162 G C 0.081 175.002 174.900 0.035 0.000 0.994 162 G CA 0.343 45.468 45.100 0.042 0.000 0.698 162 G HN 0.405 nan 8.290 nan 0.000 0.521 163 V N 0.415 120.354 119.914 0.042 0.000 2.481 163 V HA 0.442 4.559 4.120 -0.005 0.000 0.286 163 V C 0.755 176.858 176.094 0.014 0.000 1.042 163 V CA -0.580 61.737 62.300 0.029 0.000 0.928 163 V CB 1.872 33.718 31.823 0.038 0.000 0.986 163 V HN 0.435 nan 8.190 nan 0.000 0.462 164 E N 3.022 123.217 120.200 -0.009 0.000 2.265 164 E HA 0.307 4.654 4.350 -0.005 0.000 0.272 164 E C 0.761 177.316 176.600 -0.076 0.000 1.067 164 E CA 0.228 56.602 56.400 -0.043 0.000 0.900 164 E CB 1.137 30.814 29.700 -0.038 0.000 1.017 164 E HN 0.821 nan 8.360 nan 0.000 0.431 165 A N 3.911 126.634 122.820 -0.163 0.000 2.095 165 A HA 0.382 4.699 4.320 -0.005 0.000 0.212 165 A C 0.903 178.318 177.584 -0.281 0.000 1.162 165 A CA 0.894 52.770 52.037 -0.268 0.000 0.753 165 A CB 0.244 18.847 19.000 -0.661 0.000 0.840 165 A HN 0.770 nan 8.150 nan 0.000 0.468 166 G N -2.618 106.039 108.800 -0.237 0.000 2.323 166 G HA2 0.439 4.396 3.960 -0.005 0.000 0.291 166 G HA3 0.439 4.396 3.960 -0.005 0.000 0.291 166 G C -1.218 173.599 174.900 -0.139 0.000 1.278 166 G CA 0.080 45.073 45.100 -0.179 0.000 0.860 166 G HN 0.274 nan 8.290 nan 0.000 0.504 167 T N 0.215 114.710 114.554 -0.098 0.000 2.881 167 T HA 0.544 4.891 4.350 -0.005 0.000 0.290 167 T C -0.022 174.647 174.700 -0.051 0.000 1.000 167 T CA -0.390 61.669 62.100 -0.067 0.000 0.978 167 T CB 1.870 70.710 68.868 -0.046 0.000 0.997 167 T HN 0.737 nan 8.240 nan 0.000 0.443 168 V N 3.041 122.929 119.914 -0.043 0.000 2.540 168 V HA 0.126 4.243 4.120 -0.005 0.000 0.297 168 V C 1.514 177.600 176.094 -0.013 0.000 1.024 168 V CA 0.579 62.865 62.300 -0.024 0.000 1.105 168 V CB 1.086 32.891 31.823 -0.029 0.000 0.938 168 V HN 1.136 nan 8.190 nan 0.000 0.482 169 T N 2.079 116.639 114.554 0.010 0.000 3.018 169 T HA 0.134 4.481 4.350 -0.005 0.000 0.246 169 T C 0.272 174.984 174.700 0.021 0.000 1.026 169 T CA 0.528 62.638 62.100 0.016 0.000 1.081 169 T CB 0.078 68.964 68.868 0.029 0.000 0.970 169 T HN 0.792 nan 8.240 nan 0.000 0.475 170 D N -0.806 119.626 120.400 0.054 0.000 2.639 170 D HA 0.475 5.112 4.640 -0.005 0.000 0.271 170 D C -1.858 174.492 176.300 0.083 0.000 1.254 170 D CA -0.502 53.523 54.000 0.042 0.000 0.810 170 D CB 1.657 42.475 40.800 0.030 0.000 1.351 170 D HN 0.109 nan 8.370 nan 0.000 0.427 171 L N 0.681 121.909 121.223 0.008 0.000 2.346 171 L HA 0.566 4.903 4.340 -0.005 0.000 0.274 171 L C -0.827 176.161 176.870 0.196 0.000 1.007 171 L CA -0.504 54.344 54.840 0.012 0.000 0.818 171 L CB 1.454 43.227 42.059 -0.477 0.000 1.284 171 L HN 0.257 nan 8.230 nan 0.000 0.424 172 W N 2.909 124.278 121.300 0.116 0.000 2.376 172 W HA 0.671 5.329 4.660 -0.004 0.000 0.312 172 W C -0.354 176.327 176.519 0.271 0.000 1.060 172 W CA -0.618 56.834 57.345 0.178 0.000 1.221 172 W CB 1.604 31.189 29.460 0.209 0.000 1.281 172 W HN 0.151 nan 8.180 nan 0.000 0.456 173 V N 4.695 124.791 119.914 0.304 0.000 2.630 173 V HA 0.336 4.453 4.120 -0.005 0.000 0.305 173 V C -0.557 175.529 176.094 -0.014 0.000 1.046 173 V CA -0.628 61.733 62.300 0.102 0.000 0.934 173 V CB 1.696 33.392 31.823 -0.212 0.000 1.003 173 V HN 0.410 nan 8.190 nan 0.000 0.451 174 D N 5.131 125.533 120.400 0.003 0.000 2.339 174 D HA 0.242 4.880 4.640 -0.005 0.000 0.241 174 D C 1.047 177.336 176.300 -0.018 0.000 1.183 174 D CA -0.096 53.933 54.000 0.048 0.000 0.859 174 D CB 0.998 41.888 40.800 0.150 0.000 1.067 174 D HN 0.556 nan 8.370 nan 0.000 0.484 175 R N 2.038 122.486 120.500 -0.087 0.000 2.235 175 R HA -0.014 4.323 4.340 -0.005 0.000 0.213 175 R C 1.668 178.125 176.300 0.262 0.000 1.059 175 R CA 0.425 56.501 56.100 -0.040 0.000 0.997 175 R CB 0.223 30.460 30.300 -0.105 0.000 0.884 175 R HN 0.318 nan 8.270 nan 0.000 0.462 176 S N 0.757 116.546 115.700 0.148 0.000 2.406 176 S HA -0.028 4.439 4.470 -0.005 0.000 0.224 176 S C 1.327 175.950 174.600 0.039 0.000 1.030 176 S CA 0.875 59.134 58.200 0.099 0.000 0.958 176 S CB 0.205 63.447 63.200 0.070 0.000 0.811 176 S HN 0.375 nan 8.310 nan 0.000 0.489 177 E N -0.265 119.987 120.200 0.087 0.000 2.489 177 E HA 0.160 4.507 4.350 -0.005 0.000 0.204 177 E C -0.833 175.858 176.600 0.152 0.000 1.006 177 E CA -0.140 56.285 56.400 0.040 0.000 0.936 177 E CB 0.189 29.908 29.700 0.032 0.000 1.002 177 E HN 0.583 nan 8.360 nan 0.000 0.488 178 H N -0.361 118.789 119.070 0.134 0.000 2.765 178 H HA -0.231 4.322 4.556 -0.005 0.000 0.332 178 H C -1.384 173.993 175.328 0.083 0.000 1.180 178 H CA 0.173 56.315 56.048 0.158 0.000 1.142 178 H CB -1.511 28.337 29.762 0.144 0.000 1.576 178 H HN 0.238 nan 8.280 nan 0.000 0.420 179 Y N 1.092 121.351 120.300 -0.069 0.000 2.399 179 Y HA 0.308 4.855 4.550 -0.005 0.000 0.327 179 Y C -1.383 174.429 175.900 -0.148 0.000 1.111 179 Y CA -1.479 56.552 58.100 -0.116 0.000 1.047 179 Y CB 0.652 39.103 38.460 -0.016 0.000 1.259 179 Y HN 0.085 nan 8.280 nan 0.000 0.434 180 F N 5.732 125.486 119.950 -0.325 0.000 2.495 180 F HA 0.392 4.916 4.527 -0.005 0.000 0.365 180 F C 1.275 176.816 175.800 -0.431 0.000 1.090 180 F CA 0.247 58.089 58.000 -0.263 0.000 1.235 180 F CB 0.953 39.843 39.000 -0.183 0.000 1.119 180 F HN 0.561 nan 8.300 nan 0.000 0.562 181 R N 1.493 121.994 120.500 0.001 0.000 2.369 181 R HA 0.198 4.535 4.340 -0.005 0.000 0.210 181 R C -0.947 175.057 176.300 -0.493 0.000 0.881 181 R CA 0.105 56.057 56.100 -0.247 0.000 1.031 181 R CB 0.564 30.739 30.300 -0.208 0.000 1.184 181 R HN 0.536 nan 8.270 nan 0.000 0.581 182 Y N -0.060 120.304 120.300 0.107 0.000 2.588 182 Y HA 0.452 4.999 4.550 -0.005 0.000 0.343 182 Y C -0.408 175.528 175.900 0.060 0.000 1.065 182 Y CA -1.047 57.068 58.100 0.026 0.000 1.038 182 Y CB 1.553 39.941 38.460 -0.121 0.000 1.297 182 Y HN -0.263 nan 8.280 nan 0.000 0.467 183 L N 1.620 122.940 121.223 0.160 0.000 2.344 183 L HA 0.576 4.914 4.340 -0.005 0.000 0.272 183 L C -0.397 176.542 176.870 0.114 0.000 1.035 183 L CA -0.801 54.111 54.840 0.121 0.000 0.807 183 L CB 1.981 44.064 42.059 0.040 0.000 1.237 183 L HN 0.663 nan 8.230 nan 0.000 0.442 184 E N 3.024 123.316 120.200 0.154 0.000 2.187 184 E HA 0.603 4.950 4.350 -0.005 0.000 0.268 184 E C -1.612 175.039 176.600 0.084 0.000 0.896 184 E CA -0.735 55.740 56.400 0.125 0.000 0.766 184 E CB 1.867 31.749 29.700 0.303 0.000 1.142 184 E HN 0.503 nan 8.360 nan 0.000 0.408 185 L N 1.294 122.546 121.223 0.050 0.000 2.370 185 L HA 0.643 4.980 4.340 -0.005 0.000 0.266 185 L C -0.309 176.560 176.870 -0.001 0.000 1.002 185 L CA -1.055 53.788 54.840 0.005 0.000 0.818 185 L CB 1.963 43.994 42.059 -0.047 0.000 1.325 185 L HN 0.435 nan 8.230 nan 0.000 0.418 186 S N 1.044 116.734 115.700 -0.017 0.000 2.533 186 S HA 0.471 4.938 4.470 -0.005 0.000 0.282 186 S C 0.075 174.645 174.600 -0.049 0.000 1.304 186 S CA -0.722 57.465 58.200 -0.021 0.000 1.063 186 S CB 1.035 64.223 63.200 -0.020 0.000 0.881 186 S HN 0.511 nan 8.310 nan 0.000 0.493 187 V N 3.135 123.029 119.914 -0.032 0.000 2.406 187 V HA 0.515 4.632 4.120 -0.005 0.000 0.272 187 V C 0.889 176.962 176.094 -0.035 0.000 1.043 187 V CA -0.633 61.643 62.300 -0.040 0.000 0.915 187 V CB 0.300 32.130 31.823 0.013 0.000 0.988 187 V HN 1.135 nan 8.190 nan 0.000 0.466 188 A N 4.245 127.033 122.820 -0.053 0.000 2.524 188 A HA 0.510 4.827 4.320 -0.005 0.000 0.250 188 A C 1.517 179.091 177.584 -0.015 0.000 1.078 188 A CA 0.627 52.642 52.037 -0.036 0.000 0.761 188 A CB -0.427 18.546 19.000 -0.044 0.000 1.012 188 A HN 2.140 nan 8.150 nan 0.000 0.500 189 G N 1.432 110.226 108.800 -0.011 0.000 2.159 189 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.256 189 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.256 189 G C 0.612 175.511 174.900 -0.002 0.000 0.977 189 G CA 0.673 45.771 45.100 -0.004 0.000 0.652 189 G HN 1.380 nan 8.290 nan 0.000 0.531 190 S N -0.587 115.112 115.700 -0.003 0.000 2.847 190 S HA 0.579 5.046 4.470 -0.005 0.000 0.254 190 S C 1.377 175.973 174.600 -0.006 0.000 1.039 190 S CA 1.131 59.330 58.200 -0.002 0.000 1.113 190 S CB 0.772 63.974 63.200 0.004 0.000 1.092 190 S HN 2.169 nan 8.310 nan 0.000 0.620 191 A N 2.088 124.904 122.820 -0.007 0.000 2.799 191 A HA -0.250 4.067 4.320 -0.005 0.000 0.287 191 A C 0.510 178.090 177.584 -0.007 0.000 1.484 191 A CA 1.702 53.735 52.037 -0.007 0.000 0.813 191 A CB -1.743 17.253 19.000 -0.007 0.000 1.009 191 A HN 0.731 nan 8.150 nan 0.000 0.545 192 R N -2.186 118.310 120.500 -0.007 0.000 2.795 192 R HA 0.815 5.152 4.340 -0.005 0.000 0.268 192 R C -0.273 176.026 176.300 -0.001 0.000 1.041 192 R CA -0.261 55.835 56.100 -0.007 0.000 0.927 192 R CB 0.746 31.036 30.300 -0.016 0.000 1.235 192 R HN 0.863 nan 8.270 nan 0.000 0.463 193 T N -1.864 112.692 114.554 0.003 0.000 2.932 193 T HA 0.860 5.207 4.350 -0.005 0.000 0.289 193 T C -0.496 174.203 174.700 -0.001 0.000 1.039 193 T CA -0.700 61.407 62.100 0.012 0.000 1.024 193 T CB 1.923 70.813 68.868 0.037 0.000 1.090 193 T HN 0.844 nan 8.240 nan 0.000 0.496 194 A N 2.201 125.032 122.820 0.019 0.000 2.435 194 A HA 0.755 5.072 4.320 -0.005 0.000 0.304 194 A C -0.572 177.018 177.584 0.010 0.000 1.064 194 A CA -1.047 51.000 52.037 0.017 0.000 0.727 194 A CB 1.171 20.244 19.000 0.123 0.000 1.284 194 A HN 0.917 nan 8.150 nan 0.000 0.415 195 L N 1.943 123.116 121.223 -0.084 0.000 2.379 195 L HA 0.608 4.945 4.340 -0.005 0.000 0.269 195 L C -0.344 176.585 176.870 0.097 0.000 1.084 195 L CA -0.405 54.359 54.840 -0.126 0.000 0.802 195 L CB 1.374 43.126 42.059 -0.512 0.000 1.175 195 L HN 0.745 nan 8.230 nan 0.000 0.448 196 I N 3.195 123.816 120.570 0.085 0.000 2.569 196 I HA 0.407 4.574 4.170 -0.005 0.000 0.290 196 I C -2.507 173.659 176.117 0.082 0.000 1.088 196 I CA -2.109 59.125 61.300 -0.109 0.000 1.047 196 I CB 3.164 41.017 38.000 -0.245 0.000 1.237 196 I HN 0.314 nan 8.210 nan 0.000 0.421 197 P HA 0.138 nan 4.420 nan 0.000 0.268 197 P C 0.585 177.863 177.300 -0.036 0.000 1.205 197 P CA -0.053 63.046 63.100 -0.003 0.000 0.771 197 P CB 0.772 32.559 31.700 0.145 0.000 0.858 198 L N 2.106 123.248 121.223 -0.135 0.000 2.265 198 L HA -0.113 4.224 4.340 -0.005 0.000 0.215 198 L C 2.433 179.247 176.870 -0.093 0.000 1.117 198 L CA 1.701 56.485 54.840 -0.093 0.000 0.782 198 L CB -0.912 41.075 42.059 -0.120 0.000 0.914 198 L HN 0.584 nan 8.230 nan 0.000 0.441 199 G N -0.996 107.713 108.800 -0.151 0.000 2.498 199 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.219 199 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.219 199 G C 1.038 175.714 174.900 -0.373 0.000 1.119 199 G CA 0.208 45.153 45.100 -0.258 0.000 0.766 199 G HN 0.310 nan 8.290 nan 0.000 0.552 200 F N 0.226 120.119 119.950 -0.094 0.000 2.693 200 F HA 0.353 4.878 4.527 -0.005 0.000 0.303 200 F C 0.791 176.551 175.800 -0.068 0.000 1.097 200 F CA -1.079 56.865 58.000 -0.093 0.000 1.330 200 F CB 0.148 39.026 39.000 -0.203 0.000 1.067 200 F HN -0.074 nan 8.300 nan 0.000 0.565 201 C N 0.338 119.674 119.300 0.060 0.000 2.379 201 C HA 0.428 4.885 4.460 -0.005 0.000 0.323 201 C C -0.122 174.880 174.990 0.020 0.000 1.262 201 C CA -1.011 58.032 59.018 0.042 0.000 1.581 201 C CB 0.909 28.657 27.740 0.013 0.000 2.221 201 C HN 0.179 nan 8.230 nan 0.000 0.497 202 D N 2.288 122.706 120.400 0.030 0.000 2.454 202 D HA 0.328 4.965 4.640 -0.005 0.000 0.225 202 D C -0.563 175.745 176.300 0.013 0.000 1.081 202 D CA -0.138 53.873 54.000 0.019 0.000 0.864 202 D CB 1.137 41.954 40.800 0.028 0.000 1.040 202 D HN 0.298 nan 8.370 nan 0.000 0.517 203 V N 5.912 125.828 119.914 0.003 0.000 2.372 203 V HA 0.202 4.319 4.120 -0.005 0.000 0.261 203 V C 0.722 176.815 176.094 -0.001 0.000 1.055 203 V CA -0.294 62.004 62.300 -0.004 0.000 0.930 203 V CB 0.410 32.225 31.823 -0.013 0.000 1.031 203 V HN 0.328 nan 8.190 nan 0.000 0.479 204 K N 3.660 124.060 120.400 -0.001 0.000 2.245 204 K HA 0.505 4.822 4.320 -0.005 0.000 0.234 204 K C 0.841 177.438 176.600 -0.004 0.000 1.021 204 K CA -0.902 55.385 56.287 0.000 0.000 0.898 204 K CB 1.573 34.075 32.500 0.003 0.000 1.163 204 K HN 0.270 nan 8.250 nan 0.000 0.459 205 K N 0.826 121.224 120.400 -0.003 0.000 2.211 205 K HA -0.135 4.182 4.320 -0.005 0.000 0.203 205 K C 0.660 177.256 176.600 -0.008 0.000 1.050 205 K CA 1.799 58.083 56.287 -0.005 0.000 0.945 205 K CB 0.159 32.658 32.500 -0.002 0.000 0.732 205 K HN 0.565 nan 8.250 nan 0.000 0.451 206 D N -0.161 120.235 120.400 -0.006 0.000 2.469 206 D HA 0.016 4.653 4.640 -0.005 0.000 0.213 206 D C -0.155 176.139 176.300 -0.010 0.000 1.135 206 D CA -0.096 53.899 54.000 -0.008 0.000 0.834 206 D CB 0.232 41.029 40.800 -0.005 0.000 1.009 206 D HN 0.171 nan 8.370 nan 0.000 0.507 207 K N -0.695 119.699 120.400 -0.010 0.000 2.703 207 K HA 0.381 4.698 4.320 -0.005 0.000 0.285 207 K C -1.838 174.758 176.600 -0.007 0.000 1.014 207 K CA -0.885 55.396 56.287 -0.011 0.000 0.858 207 K CB 0.743 33.240 32.500 -0.006 0.000 1.467 207 K HN -0.209 nan 8.250 nan 0.000 0.383 208 I N 2.421 122.986 120.570 -0.008 0.000 2.355 208 I HA 0.272 4.439 4.170 -0.005 0.000 0.288 208 I C -0.343 175.788 176.117 0.023 0.000 0.999 208 I CA -0.981 60.321 61.300 0.004 0.000 1.163 208 I CB 1.253 39.251 38.000 -0.003 0.000 1.316 208 I HN 0.457 nan 8.210 nan 0.000 0.454 209 V N 7.264 127.200 119.914 0.037 0.000 2.432 209 V HA 0.419 4.536 4.120 -0.005 0.000 0.275 209 V C 0.210 176.360 176.094 0.093 0.000 1.043 209 V CA -0.589 61.746 62.300 0.059 0.000 0.925 209 V CB 2.004 33.856 31.823 0.048 0.000 0.985 209 V HN 0.438 nan 8.190 nan 0.000 0.466 210 V N 4.307 124.303 119.914 0.137 0.000 2.380 210 V HA 0.272 4.389 4.120 -0.005 0.000 0.286 210 V C 0.862 177.066 176.094 0.184 0.000 1.015 210 V CA 0.029 62.444 62.300 0.192 0.000 0.834 210 V CB 1.606 33.615 31.823 0.310 0.000 1.009 210 V HN 1.025 nan 8.190 nan 0.000 0.428 211 T N -1.016 113.632 114.554 0.156 0.000 3.060 211 T HA -0.047 4.300 4.350 -0.005 0.000 0.249 211 T C 1.783 176.560 174.700 0.128 0.000 1.079 211 T CA 0.727 62.904 62.100 0.127 0.000 1.013 211 T CB 0.146 69.073 68.868 0.098 0.000 0.975 211 T HN 0.653 nan 8.240 nan 0.000 0.518 212 S N 2.313 118.112 115.700 0.165 0.000 2.383 212 S HA 0.132 4.599 4.470 -0.005 0.000 0.227 212 S C 0.904 175.526 174.600 0.037 0.000 1.026 212 S CA 0.220 58.497 58.200 0.129 0.000 0.981 212 S CB -0.834 62.460 63.200 0.157 0.000 0.818 212 S HN 0.864 nan 8.310 nan 0.000 0.472 213 I N -1.890 118.701 120.570 0.036 0.000 2.934 213 I HA 0.599 4.766 4.170 -0.005 0.000 0.306 213 I C -0.611 175.542 176.117 0.060 0.000 1.110 213 I CA -1.570 59.710 61.300 -0.034 0.000 1.019 213 I CB 1.625 39.505 38.000 -0.201 0.000 1.227 213 I HN -0.030 nan 8.210 nan 0.000 0.434 214 L N 2.112 123.368 121.223 0.056 0.000 2.475 214 L HA 0.288 4.625 4.340 -0.005 0.000 0.253 214 L C 1.777 178.775 176.870 0.212 0.000 1.198 214 L CA -0.227 54.683 54.840 0.116 0.000 0.814 214 L CB 1.273 43.376 42.059 0.074 0.000 1.134 214 L HN 0.985 nan 8.230 nan 0.000 0.478 215 S N -0.111 115.722 115.700 0.222 0.000 2.356 215 S HA -0.223 4.244 4.470 -0.005 0.000 0.223 215 S C 1.989 176.746 174.600 0.262 0.000 1.032 215 S CA 1.240 59.606 58.200 0.277 0.000 1.005 215 S CB -0.752 62.528 63.200 0.133 0.000 0.867 215 S HN 0.754 nan 8.310 nan 0.000 0.449 216 E N 1.425 121.716 120.200 0.152 0.000 2.130 216 E HA -0.248 4.099 4.350 -0.005 0.000 0.196 216 E C 1.906 178.583 176.600 0.128 0.000 0.998 216 E CA 1.735 58.203 56.400 0.114 0.000 0.806 216 E CB -1.373 28.369 29.700 0.069 0.000 0.738 216 E HN 0.894 nan 8.360 nan 0.000 0.459 217 Q N -1.668 118.205 119.800 0.123 0.000 2.436 217 Q HA 0.088 4.425 4.340 -0.005 0.000 0.209 217 Q C 1.743 177.774 176.000 0.052 0.000 0.965 217 Q CA 0.747 56.598 55.803 0.080 0.000 0.910 217 Q CB -0.166 28.577 28.738 0.009 0.000 0.980 217 Q HN 0.675 nan 8.270 nan 0.000 0.491 218 F N 0.293 120.268 119.950 0.042 0.000 2.293 218 F HA -0.146 4.379 4.527 -0.004 0.000 0.300 218 F C 2.235 177.981 175.800 -0.090 0.000 1.086 218 F CA 0.808 58.796 58.000 -0.019 0.000 1.375 218 F CB -0.207 38.807 39.000 0.024 0.000 1.045 218 F HN 0.097 nan 8.300 nan 0.000 0.516 219 A N 0.211 123.094 122.820 0.105 0.000 1.978 219 A HA -0.231 4.086 4.320 -0.005 0.000 0.220 219 A C 1.531 179.078 177.584 -0.062 0.000 1.170 219 A CA 2.046 54.098 52.037 0.026 0.000 0.636 219 A CB -0.858 18.161 19.000 0.031 0.000 0.810 219 A HN 0.524 nan 8.150 nan 0.000 0.448 220 N N -0.879 117.750 118.700 -0.119 0.000 2.238 220 N HA 0.274 5.011 4.740 -0.005 0.000 0.222 220 N C -0.660 174.483 175.510 -0.610 0.000 1.133 220 N CA -0.376 52.554 53.050 -0.200 0.000 0.854 220 N CB 0.995 39.470 38.487 -0.020 0.000 1.041 220 N HN 0.164 nan 8.380 nan 0.000 0.510 221 V N 2.595 122.018 119.914 -0.818 0.000 2.694 221 V HA 0.022 4.140 4.120 -0.005 0.000 0.306 221 V C -1.829 173.898 176.094 -0.612 0.000 1.054 221 V CA -0.968 60.652 62.300 -1.134 0.000 1.161 221 V CB 0.303 31.716 31.823 -0.683 0.000 0.916 221 V HN 0.081 nan 8.190 nan 0.000 0.490 222 P HA 0.131 nan 4.420 nan 0.000 0.264 222 P C -0.393 176.757 177.300 -0.249 0.000 1.183 222 P CA 0.243 63.156 63.100 -0.311 0.000 0.763 222 P CB 0.390 31.925 31.700 -0.274 0.000 0.807 223 R N 2.223 122.609 120.500 -0.190 0.000 2.457 223 R HA 0.440 4.777 4.340 -0.005 0.000 0.284 223 R C -0.032 176.183 176.300 -0.142 0.000 1.024 223 R CA -0.852 55.159 56.100 -0.149 0.000 1.025 223 R CB 0.640 30.875 30.300 -0.108 0.000 1.063 223 R HN 0.445 nan 8.270 nan 0.000 0.493 224 L N 2.436 123.580 121.223 -0.132 0.000 2.395 224 L HA 0.078 4.415 4.340 -0.005 0.000 0.269 224 L C 1.448 178.280 176.870 -0.063 0.000 1.133 224 L CA -0.176 54.596 54.840 -0.114 0.000 0.812 224 L CB 1.204 43.193 42.059 -0.117 0.000 1.125 224 L HN 0.658 nan 8.230 nan 0.000 0.452 225 Q N 1.411 121.181 119.800 -0.049 0.000 2.123 225 Q HA -0.025 4.312 4.340 -0.005 0.000 0.199 225 Q C -0.006 175.991 176.000 -0.005 0.000 0.966 225 Q CA 1.109 56.895 55.803 -0.027 0.000 0.845 225 Q CB 0.385 29.109 28.738 -0.023 0.000 0.907 225 Q HN 0.668 nan 8.270 nan 0.000 0.439 226 S N -0.538 115.170 115.700 0.012 0.000 2.526 226 S HA 0.376 4.843 4.470 -0.005 0.000 0.293 226 S C -0.001 174.646 174.600 0.079 0.000 1.092 226 S CA -0.815 57.408 58.200 0.038 0.000 0.980 226 S CB 1.769 64.995 63.200 0.043 0.000 1.048 226 S HN 0.310 nan 8.310 nan 0.000 0.483 227 R N 1.040 121.588 120.500 0.080 0.000 2.115 227 R HA -0.064 4.273 4.340 -0.005 0.000 0.230 227 R C -0.317 176.117 176.300 0.223 0.000 1.111 227 R CA 1.443 57.618 56.100 0.125 0.000 0.976 227 R CB 0.050 30.393 30.300 0.072 0.000 0.870 227 R HN 0.529 nan 8.270 nan 0.000 0.445 228 D N -0.236 120.241 120.400 0.129 0.000 2.440 228 D HA 0.046 4.683 4.640 -0.005 0.000 0.216 228 D C -0.340 175.962 176.300 0.004 0.000 1.150 228 D CA 0.146 54.139 54.000 -0.011 0.000 0.832 228 D CB 0.708 41.458 40.800 -0.083 0.000 0.992 228 D HN 0.440 nan 8.370 nan 0.000 0.502 229 Q N -0.534 119.410 119.800 0.239 0.000 2.565 229 Q HA 0.617 4.954 4.340 -0.005 0.000 0.294 229 Q C -1.392 174.792 176.000 0.307 0.000 1.005 229 Q CA -0.973 54.987 55.803 0.261 0.000 0.771 229 Q CB 2.480 31.280 28.738 0.104 0.000 1.486 229 Q HN 0.017 nan 8.270 nan 0.000 0.422 230 I N 1.567 122.269 120.570 0.220 0.000 2.644 230 I HA 0.397 4.564 4.170 -0.005 0.000 0.291 230 I C -0.742 175.390 176.117 0.025 0.000 1.180 230 I CA -0.534 60.788 61.300 0.037 0.000 1.040 230 I CB 2.553 40.459 38.000 -0.157 0.000 1.255 230 I HN 0.992 nan 8.210 nan 0.000 0.422 231 T N 3.951 118.497 114.554 -0.013 0.000 2.849 231 T HA 0.342 4.689 4.350 -0.005 0.000 0.284 231 T C 1.343 176.044 174.700 0.002 0.000 1.004 231 T CA -0.609 61.493 62.100 0.002 0.000 1.021 231 T CB 1.266 70.131 68.868 -0.005 0.000 1.013 231 T HN 0.603 nan 8.240 nan 0.000 0.527 232 L N 0.221 121.460 121.223 0.027 0.000 2.042 232 L HA -0.085 4.252 4.340 -0.005 0.000 0.210 232 L C 3.224 180.113 176.870 0.032 0.000 1.076 232 L CA 1.592 56.457 54.840 0.042 0.000 0.749 232 L CB -0.518 41.571 42.059 0.051 0.000 0.893 232 L HN 0.775 nan 8.230 nan 0.000 0.432 233 R N 0.269 120.780 120.500 0.018 0.000 2.075 233 R HA -0.176 4.161 4.340 -0.005 0.000 0.232 233 R C 2.146 178.399 176.300 -0.079 0.000 1.126 233 R CA 1.489 57.592 56.100 0.006 0.000 0.963 233 R CB -0.033 30.277 30.300 0.015 0.000 0.858 233 R HN 0.401 nan 8.270 nan 0.000 0.435 234 E N 0.137 120.277 120.200 -0.100 0.000 2.077 234 E HA -0.203 4.144 4.350 -0.005 0.000 0.193 234 E C 1.885 178.393 176.600 -0.154 0.000 0.989 234 E CA 1.422 57.725 56.400 -0.162 0.000 0.800 234 E CB 0.020 29.623 29.700 -0.162 0.000 0.746 234 E HN 0.461 nan 8.360 nan 0.000 0.452 235 E N 0.664 120.808 120.200 -0.094 0.000 2.118 235 E HA -0.217 4.130 4.350 -0.005 0.000 0.195 235 E C 1.632 178.277 176.600 0.075 0.000 0.992 235 E CA 1.220 57.610 56.400 -0.017 0.000 0.804 235 E CB -0.059 29.704 29.700 0.105 0.000 0.741 235 E HN 0.195 nan 8.360 nan 0.000 0.458 236 D N 0.408 120.843 120.400 0.058 0.000 2.117 236 D HA -0.091 4.546 4.640 -0.005 0.000 0.198 236 D C 1.757 178.100 176.300 0.071 0.000 0.982 236 D CA 1.027 55.093 54.000 0.110 0.000 0.828 236 D CB 0.111 41.002 40.800 0.151 0.000 0.967 236 D HN 0.008 nan 8.370 nan 0.000 0.464 237 K N -0.131 120.193 120.400 -0.128 0.000 2.026 237 K HA -0.081 4.236 4.320 -0.005 0.000 0.208 237 K C 2.100 178.652 176.600 -0.081 0.000 1.048 237 K CA 0.721 56.836 56.287 -0.286 0.000 0.929 237 K CB -0.148 32.027 32.500 -0.542 0.000 0.713 237 K HN 0.012 nan 8.250 nan 0.000 0.439 238 V N 1.224 121.098 119.914 -0.067 0.000 2.237 238 V HA -0.276 3.841 4.120 -0.005 0.000 0.245 238 V C 2.181 178.405 176.094 0.217 0.000 1.046 238 V CA 2.037 64.344 62.300 0.012 0.000 1.007 238 V CB -0.506 31.281 31.823 -0.060 0.000 0.638 238 V HN 0.280 nan 8.190 nan 0.000 0.445 239 S N 0.362 116.228 115.700 0.277 0.000 2.374 239 S HA -0.240 4.227 4.470 -0.005 0.000 0.227 239 S C 2.183 176.969 174.600 0.309 0.000 1.037 239 S CA 1.570 59.997 58.200 0.378 0.000 1.024 239 S CB -0.628 62.781 63.200 0.348 0.000 0.861 239 S HN 0.670 nan 8.310 nan 0.000 0.456 240 A N 0.295 123.251 122.820 0.227 0.000 1.972 240 A HA -0.114 4.203 4.320 -0.005 0.000 0.219 240 A C 1.912 179.561 177.584 0.107 0.000 1.169 240 A CA 1.468 53.618 52.037 0.188 0.000 0.635 240 A CB -0.898 18.236 19.000 0.223 0.000 0.810 240 A HN 0.594 nan 8.150 nan 0.000 0.446 241 Y N -0.769 119.479 120.300 -0.086 0.000 2.145 241 Y HA -0.299 4.248 4.550 -0.005 0.000 0.286 241 Y C 2.183 177.840 175.900 -0.405 0.000 1.145 241 Y CA 2.256 60.196 58.100 -0.267 0.000 1.148 241 Y CB -0.402 37.797 38.460 -0.434 0.000 0.981 241 Y HN 0.403 nan 8.280 nan 0.000 0.507 242 Y N -0.534 119.624 120.300 -0.237 0.000 2.181 242 Y HA -0.187 4.360 4.550 -0.004 0.000 0.288 242 Y C 2.641 178.212 175.900 -0.549 0.000 1.146 242 Y CA 1.121 58.820 58.100 -0.668 0.000 1.164 242 Y CB -1.112 36.459 38.460 -1.482 0.000 0.982 242 Y HN 0.215 nan 8.280 nan 0.000 0.515 243 A N 0.411 123.160 122.820 -0.118 0.000 1.908 243 A HA -0.166 4.151 4.320 -0.005 0.000 0.218 243 A C 2.595 180.195 177.584 0.027 0.000 1.181 243 A CA 1.886 54.030 52.037 0.179 0.000 0.627 243 A CB -1.565 17.600 19.000 0.275 0.000 0.818 243 A HN 0.486 nan 8.150 nan 0.000 0.445 244 G N -0.649 108.123 108.800 -0.048 0.000 2.450 244 G HA2 -0.013 3.944 3.960 -0.005 0.000 0.220 244 G HA3 -0.013 3.944 3.960 -0.005 0.000 0.220 244 G C 1.502 176.356 174.900 -0.077 0.000 1.130 244 G CA 1.267 46.345 45.100 -0.036 0.000 0.760 244 G HN 0.755 nan 8.290 nan 0.000 0.557 245 G N 1.025 109.723 108.800 -0.169 0.000 2.450 245 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.220 245 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.220 245 G C 1.768 176.630 174.900 -0.063 0.000 1.130 245 G CA 0.782 45.802 45.100 -0.134 0.000 0.760 245 G HN 0.454 nan 8.290 nan 0.000 0.557 246 L N -0.844 120.357 121.223 -0.036 0.000 2.079 246 L HA -0.025 4.312 4.340 -0.005 0.000 0.210 246 L C 2.589 179.403 176.870 -0.094 0.000 1.081 246 L CA 0.605 55.437 54.840 -0.013 0.000 0.752 246 L CB -0.261 41.825 42.059 0.046 0.000 0.896 246 L HN 0.227 nan 8.230 nan 0.000 0.433 247 L N -2.562 118.528 121.223 -0.222 0.000 2.515 247 L HA 0.022 4.359 4.340 -0.005 0.000 0.223 247 L C 1.289 177.897 176.870 -0.437 0.000 1.079 247 L CA 1.046 55.640 54.840 -0.410 0.000 0.857 247 L CB 0.165 41.818 42.059 -0.677 0.000 1.050 247 L HN 0.073 nan 8.230 nan 0.000 0.476 248 Y N -1.995 118.264 120.300 -0.069 0.000 2.500 248 Y HA 0.445 4.992 4.550 -0.004 0.000 0.246 248 Y C 2.101 177.945 175.900 -0.093 0.000 1.146 248 Y CA -0.199 57.850 58.100 -0.086 0.000 1.230 248 Y CB -0.726 37.663 38.460 -0.120 0.000 1.214 248 Y HN 0.083 nan 8.280 nan 0.000 0.526 249 A N 0.334 123.172 122.820 0.030 0.000 1.948 249 A HA -0.084 4.233 4.320 -0.005 0.000 0.220 249 A C 1.380 178.974 177.584 0.017 0.000 1.177 249 A CA 2.107 54.143 52.037 -0.003 0.000 0.636 249 A CB -0.847 18.146 19.000 -0.010 0.000 0.815 249 A HN 0.329 nan 8.150 nan 0.000 0.449 250 T N -6.785 107.786 114.554 0.029 0.000 2.883 250 T HA 0.557 4.904 4.350 -0.005 0.000 0.296 250 T C -2.523 172.201 174.700 0.040 0.000 1.117 250 T CA -1.292 60.826 62.100 0.029 0.000 1.006 250 T CB 1.662 70.543 68.868 0.022 0.000 1.191 250 T HN -0.105 nan 8.240 nan 0.000 0.508 251 P HA 0.017 nan 4.420 nan 0.000 0.218 251 P C 1.414 178.732 177.300 0.030 0.000 1.149 251 P CA 0.726 63.849 63.100 0.039 0.000 0.817 251 P CB 0.020 31.736 31.700 0.026 0.000 0.785 252 E N -0.784 119.428 120.200 0.020 0.000 2.347 252 E HA -0.039 4.308 4.350 -0.005 0.000 0.196 252 E C 1.964 178.566 176.600 0.003 0.000 1.008 252 E CA 0.447 56.854 56.400 0.012 0.000 0.852 252 E CB -0.759 28.947 29.700 0.011 0.000 0.783 252 E HN 0.414 nan 8.360 nan 0.000 0.505 253 R N -0.166 120.334 120.500 -0.001 0.000 2.235 253 R HA 0.140 4.477 4.340 -0.005 0.000 0.213 253 R C 2.317 178.585 176.300 -0.055 0.000 1.059 253 R CA 0.924 57.008 56.100 -0.025 0.000 0.997 253 R CB -0.101 30.180 30.300 -0.032 0.000 0.884 253 R HN 0.302 nan 8.270 nan 0.000 0.462 254 A N 0.739 123.538 122.820 -0.035 0.000 2.081 254 A HA 0.024 4.341 4.320 -0.005 0.000 0.214 254 A C 0.522 178.095 177.584 -0.018 0.000 1.158 254 A CA 0.296 52.306 52.037 -0.044 0.000 0.724 254 A CB 0.234 19.247 19.000 0.022 0.000 0.826 254 A HN 0.037 nan 8.150 nan 0.000 0.463 255 E N 0.890 121.088 120.200 -0.005 0.000 2.369 255 E HA 0.299 4.646 4.350 -0.005 0.000 0.255 255 E C 0.022 176.619 176.600 -0.006 0.000 1.172 255 E CA -0.253 56.147 56.400 -0.000 0.000 0.932 255 E CB 0.234 29.937 29.700 0.005 0.000 1.040 255 E HN 0.197 nan 8.360 nan 0.000 0.454 256 S N 0.979 116.678 115.700 -0.003 0.000 2.558 256 S HA -0.039 4.428 4.470 -0.005 0.000 0.291 256 S C 1.618 176.216 174.600 -0.003 0.000 1.306 256 S CA -0.202 57.996 58.200 -0.004 0.000 1.056 256 S CB 0.248 63.448 63.200 -0.001 0.000 0.836 256 S HN 0.392 nan 8.310 nan 0.000 0.504 257 L N 1.831 123.052 121.223 -0.004 0.000 2.046 257 L HA -0.070 4.267 4.340 -0.005 0.000 0.208 257 L C 1.061 177.931 176.870 0.000 0.000 1.077 257 L CA 1.418 56.257 54.840 -0.002 0.000 0.747 257 L CB -0.428 41.630 42.059 -0.002 0.000 0.896 257 L HN 0.679 nan 8.230 nan 0.000 0.432 258 L N 0.000 121.223 121.223 0.000 0.000 2.949 258 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 258 L CA 0.000 54.841 54.840 0.001 0.000 0.813 258 L CB 0.000 42.060 42.059 0.001 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502