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 3ij5_1_B DATA FIRST_RESID 3 DATA SEQUENCE NTAYIDTCYG PVADDVIQRA ANIRLLICDV DGVMSDGLIY MGNQGEELKA DATA SEQUENCE FNVRDGYGIR CLITSDIDVA IITGRRAKLL EDRANTLGIT HLYQGQSDKL DATA SEQUENCE VAYHELLATL QCQPEQVAYI GDDLIDWPVM AQVGLSVAVA DAHPLLLPKA DATA SEQUENCE HYVTRIKGGR GAVREVCDLI LLAQDKLEGA TGLSI 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.553 175.510 0.072 0.000 1.280 3 N CA 0.000 53.089 53.050 0.064 0.000 0.885 3 N CB 0.000 38.514 38.487 0.046 0.000 1.341 4 T N 1.018 115.630 114.554 0.097 0.000 2.946 4 T HA 0.345 4.694 4.350 -0.001 0.000 0.311 4 T C 0.761 175.502 174.700 0.069 0.000 1.063 4 T CA 0.130 62.257 62.100 0.044 0.000 1.139 4 T CB 0.828 69.721 68.868 0.042 0.000 0.994 4 T HN 0.349 nan 8.240 nan 0.000 0.547 5 A N 2.909 125.692 122.820 -0.061 0.000 2.306 5 A HA 0.688 5.007 4.320 -0.001 0.000 0.314 5 A C -1.097 176.393 177.584 -0.157 0.000 1.164 5 A CA -0.586 51.449 52.037 -0.003 0.000 0.822 5 A CB 0.344 19.338 19.000 -0.010 0.000 1.130 5 A HN 0.790 nan 8.150 nan 0.000 0.496 6 Y N 0.864 121.181 120.300 0.028 0.000 2.562 6 Y HA 0.592 5.142 4.550 -0.001 0.000 0.343 6 Y C -0.026 175.893 175.900 0.030 0.000 1.025 6 Y CA -0.981 57.140 58.100 0.035 0.000 1.082 6 Y CB 1.836 40.322 38.460 0.043 0.000 1.264 6 Y HN 0.403 nan 8.280 nan 0.000 0.478 7 I N 2.143 122.825 120.570 0.187 0.000 2.436 7 I HA 0.201 4.371 4.170 -0.001 0.000 0.289 7 I C -0.649 175.548 176.117 0.133 0.000 1.010 7 I CA -1.040 60.330 61.300 0.116 0.000 1.098 7 I CB 1.319 39.355 38.000 0.061 0.000 1.266 7 I HN 0.583 nan 8.210 nan 0.000 0.434 8 D N 4.229 124.690 120.400 0.103 0.000 2.414 8 D HA 0.356 4.996 4.640 -0.001 0.000 0.242 8 D C 0.520 176.871 176.300 0.086 0.000 1.129 8 D CA 0.596 54.650 54.000 0.090 0.000 0.885 8 D CB 1.180 42.015 40.800 0.058 0.000 1.198 8 D HN 0.685 nan 8.370 nan 0.000 0.437 9 T N -2.353 112.262 114.554 0.101 0.000 2.865 9 T HA 0.249 4.599 4.350 -0.001 0.000 0.294 9 T C 1.370 176.108 174.700 0.063 0.000 1.119 9 T CA -0.717 61.447 62.100 0.106 0.000 1.007 9 T CB 0.690 69.668 68.868 0.183 0.000 1.225 9 T HN 0.542 nan 8.240 nan 0.000 0.515 10 C N -0.392 118.901 119.300 -0.012 0.000 2.449 10 C HA 0.169 4.629 4.460 -0.001 0.000 0.283 10 C C 1.480 176.291 174.990 -0.298 0.000 1.453 10 C CA -0.058 58.850 59.018 -0.183 0.000 1.779 10 C CB -2.367 25.202 27.740 -0.285 0.000 1.779 10 C HN 0.782 nan 8.230 nan 0.000 0.546 11 Y N 1.899 122.241 120.300 0.071 0.000 2.467 11 Y HA 0.485 5.035 4.550 -0.001 0.000 0.250 11 Y C 1.572 177.524 175.900 0.088 0.000 1.155 11 Y CA 0.651 58.802 58.100 0.085 0.000 1.249 11 Y CB -0.161 38.375 38.460 0.126 0.000 1.146 11 Y HN 0.636 nan 8.280 nan 0.000 0.524 12 G N 0.466 109.378 108.800 0.187 0.000 2.462 12 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.685 12 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.685 12 G C -3.095 171.906 174.900 0.168 0.000 1.295 12 G CA -1.482 43.702 45.100 0.140 0.000 0.941 12 G HN -0.166 nan 8.290 nan 0.000 0.554 13 P HA 0.418 nan 4.420 nan 0.000 0.265 13 P C -0.274 177.222 177.300 0.326 0.000 1.193 13 P CA 0.039 63.251 63.100 0.187 0.000 0.765 13 P CB 1.242 32.959 31.700 0.029 0.000 0.823 14 V N 2.740 122.867 119.914 0.356 0.000 2.531 14 V HA 0.478 4.597 4.120 -0.001 0.000 0.301 14 V C 0.505 176.709 176.094 0.184 0.000 1.034 14 V CA -1.115 61.364 62.300 0.298 0.000 0.865 14 V CB 1.580 33.474 31.823 0.117 0.000 0.995 14 V HN 0.720 nan 8.190 nan 0.000 0.424 15 A N 2.750 125.585 122.820 0.026 0.000 2.531 15 A HA 0.166 4.486 4.320 -0.001 0.000 0.236 15 A C 1.105 178.543 177.584 -0.243 0.000 1.062 15 A CA 0.008 51.771 52.037 -0.457 0.000 0.760 15 A CB -0.060 18.719 19.000 -0.368 0.000 0.995 15 A HN 0.914 nan 8.150 nan 0.000 0.501 16 D N 0.930 121.163 120.400 -0.278 0.000 2.190 16 D HA -0.176 4.464 4.640 -0.001 0.000 0.200 16 D C 1.419 177.651 176.300 -0.114 0.000 0.992 16 D CA 2.059 55.972 54.000 -0.144 0.000 0.854 16 D CB -0.159 40.569 40.800 -0.119 0.000 0.936 16 D HN 0.845 nan 8.370 nan 0.000 0.462 17 D N -0.312 120.013 120.400 -0.125 0.000 2.117 17 D HA -0.128 4.512 4.640 -0.001 0.000 0.197 17 D C 1.899 178.147 176.300 -0.086 0.000 0.987 17 D CA 0.868 54.814 54.000 -0.089 0.000 0.829 17 D CB 0.117 40.876 40.800 -0.069 0.000 0.961 17 D HN 0.003 nan 8.370 nan 0.000 0.460 18 V N 0.709 120.579 119.914 -0.074 0.000 2.358 18 V HA -0.176 3.944 4.120 -0.001 0.000 0.246 18 V C 2.405 178.436 176.094 -0.106 0.000 1.047 18 V CA 0.876 63.132 62.300 -0.073 0.000 1.035 18 V CB -0.366 31.434 31.823 -0.037 0.000 0.658 18 V HN 0.334 nan 8.190 nan 0.000 0.452 19 I N 0.109 120.622 120.570 -0.095 0.000 2.179 19 I HA -0.207 3.963 4.170 -0.001 0.000 0.242 19 I C 2.659 178.734 176.117 -0.070 0.000 1.088 19 I CA 1.544 62.795 61.300 -0.081 0.000 1.357 19 I CB -1.315 36.651 38.000 -0.057 0.000 1.051 19 I HN 0.379 nan 8.210 nan 0.000 0.409 20 Q N 0.669 120.428 119.800 -0.069 0.000 2.084 20 Q HA -0.161 4.179 4.340 -0.001 0.000 0.202 20 Q C 2.330 178.289 176.000 -0.068 0.000 0.978 20 Q CA 1.353 57.120 55.803 -0.061 0.000 0.844 20 Q CB -0.534 28.169 28.738 -0.058 0.000 0.898 20 Q HN 0.539 nan 8.270 nan 0.000 0.426 21 R N 0.377 120.823 120.500 -0.090 0.000 2.081 21 R HA -0.035 4.304 4.340 -0.001 0.000 0.235 21 R C 2.242 178.499 176.300 -0.071 0.000 1.131 21 R CA 1.223 57.262 56.100 -0.101 0.000 0.960 21 R CB -0.403 29.800 30.300 -0.162 0.000 0.856 21 R HN 0.239 nan 8.270 nan 0.000 0.436 22 A N 1.162 123.938 122.820 -0.073 0.000 1.969 22 A HA -0.019 4.301 4.320 -0.001 0.000 0.218 22 A C 2.298 179.857 177.584 -0.042 0.000 1.169 22 A CA 1.373 53.374 52.037 -0.061 0.000 0.635 22 A CB -0.429 18.519 19.000 -0.087 0.000 0.810 22 A HN 0.377 nan 8.150 nan 0.000 0.445 23 A N 0.098 122.893 122.820 -0.042 0.000 2.070 23 A HA -0.125 4.194 4.320 -0.001 0.000 0.220 23 A C 1.575 179.144 177.584 -0.025 0.000 1.159 23 A CA 1.544 53.563 52.037 -0.030 0.000 0.656 23 A CB -0.388 18.594 19.000 -0.030 0.000 0.800 23 A HN 0.512 nan 8.150 nan 0.000 0.453 24 N N -0.138 118.546 118.700 -0.027 0.000 2.280 24 N HA 0.126 4.865 4.740 -0.001 0.000 0.192 24 N C -0.076 175.426 175.510 -0.014 0.000 1.109 24 N CA 0.018 53.055 53.050 -0.021 0.000 0.855 24 N CB 0.196 38.669 38.487 -0.024 0.000 0.974 24 N HN 0.271 nan 8.380 nan 0.000 0.482 25 I N 1.392 121.954 120.570 -0.013 0.000 2.556 25 I HA 0.036 4.206 4.170 -0.001 0.000 0.284 25 I C 1.361 177.475 176.117 -0.005 0.000 1.114 25 I CA 0.393 61.690 61.300 -0.004 0.000 1.418 25 I CB 0.722 38.721 38.000 -0.001 0.000 1.394 25 I HN -0.028 nan 8.210 nan 0.000 0.552 26 R N 4.257 124.756 120.500 -0.003 0.000 2.453 26 R HA 0.313 4.653 4.340 -0.001 0.000 0.233 26 R C -0.530 175.766 176.300 -0.007 0.000 0.895 26 R CA -0.193 55.902 56.100 -0.007 0.000 1.028 26 R CB 0.728 31.020 30.300 -0.012 0.000 1.255 26 R HN 0.451 nan 8.270 nan 0.000 0.571 27 L N 1.046 122.268 121.223 -0.001 0.000 2.470 27 L HA 0.488 4.828 4.340 -0.001 0.000 0.268 27 L C -1.817 175.064 176.870 0.018 0.000 0.964 27 L CA -0.995 53.844 54.840 -0.001 0.000 0.839 27 L CB 1.990 44.037 42.059 -0.019 0.000 1.276 27 L HN -0.132 nan 8.230 nan 0.000 0.403 28 L N 6.138 127.370 121.223 0.014 0.000 2.305 28 L HA 0.679 5.019 4.340 -0.001 0.000 0.284 28 L C -1.198 175.669 176.870 -0.005 0.000 1.013 28 L CA -0.051 54.795 54.840 0.011 0.000 0.819 28 L CB 1.242 43.302 42.059 0.003 0.000 1.227 28 L HN 0.580 nan 8.230 nan 0.000 0.417 29 I N 4.739 125.289 120.570 -0.033 0.000 2.378 29 I HA 0.395 4.565 4.170 -0.001 0.000 0.291 29 I C -0.753 175.149 176.117 -0.357 0.000 0.992 29 I CA -0.448 60.783 61.300 -0.114 0.000 1.154 29 I CB 1.465 39.462 38.000 -0.006 0.000 1.315 29 I HN 0.540 nan 8.210 nan 0.000 0.448 30 C N 4.184 123.320 119.300 -0.275 0.000 2.417 30 C HA 0.393 4.852 4.460 -0.001 0.000 0.324 30 C C 0.259 175.092 174.990 -0.261 0.000 1.240 30 C CA -0.485 58.358 59.018 -0.292 0.000 1.632 30 C CB 1.272 28.950 27.740 -0.103 0.000 2.241 30 C HN 0.706 nan 8.230 nan 0.000 0.499 31 D N 0.925 121.163 120.400 -0.270 0.000 2.411 31 D HA 0.419 5.059 4.640 -0.001 0.000 0.251 31 D C 0.625 176.932 176.300 0.013 0.000 1.201 31 D CA -0.252 53.713 54.000 -0.059 0.000 0.996 31 D CB 1.042 41.869 40.800 0.045 0.000 1.101 31 D HN 0.201 nan 8.370 nan 0.000 0.504 32 V N -0.065 119.890 119.914 0.069 0.000 2.784 32 V HA 0.083 4.202 4.120 -0.001 0.000 0.231 32 V C 0.197 176.347 176.094 0.093 0.000 1.128 32 V CA 0.340 62.707 62.300 0.112 0.000 1.178 32 V CB -0.400 31.517 31.823 0.156 0.000 0.943 32 V HN 0.571 nan 8.190 nan 0.000 0.500 33 D N 1.275 121.718 120.400 0.072 0.000 2.434 33 D HA 0.321 4.960 4.640 -0.001 0.000 0.252 33 D C 1.159 177.483 176.300 0.040 0.000 1.185 33 D CA 1.449 55.474 54.000 0.041 0.000 0.886 33 D CB 1.001 41.821 40.800 0.033 0.000 1.148 33 D HN 0.614 nan 8.370 nan 0.000 0.483 34 G N 1.342 110.158 108.800 0.028 0.000 2.199 34 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.254 34 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.254 34 G C 0.853 175.778 174.900 0.042 0.000 0.982 34 G CA 0.319 45.439 45.100 0.032 0.000 0.632 34 G HN 0.476 nan 8.290 nan 0.000 0.529 35 V N 0.112 120.056 119.914 0.050 0.000 3.001 35 V HA 0.328 4.448 4.120 -0.001 0.000 0.228 35 V C 2.407 178.542 176.094 0.067 0.000 1.204 35 V CA 1.687 64.018 62.300 0.052 0.000 1.247 35 V CB -0.208 31.640 31.823 0.041 0.000 1.093 35 V HN 0.266 nan 8.190 nan 0.000 0.504 36 M N 0.844 120.502 119.600 0.098 0.000 2.541 36 M HA 0.140 4.619 4.480 -0.001 0.000 0.252 36 M C 0.773 177.149 176.300 0.125 0.000 1.125 36 M CA 0.480 55.878 55.300 0.163 0.000 1.091 36 M CB 0.203 32.978 32.600 0.291 0.000 1.420 36 M HN 0.530 nan 8.290 nan 0.000 0.486 37 S N -0.909 114.815 115.700 0.039 0.000 2.704 37 S HA 0.291 4.760 4.470 -0.001 0.000 0.296 37 S C -0.012 174.586 174.600 -0.003 0.000 1.138 37 S CA -0.798 57.380 58.200 -0.037 0.000 0.875 37 S CB 1.310 64.432 63.200 -0.130 0.000 1.151 37 S HN 0.274 nan 8.310 nan 0.000 0.500 38 D N -0.902 119.494 120.400 -0.005 0.000 2.319 38 D HA 0.248 4.887 4.640 -0.001 0.000 0.230 38 D C 1.314 177.610 176.300 -0.005 0.000 1.094 38 D CA 0.538 54.541 54.000 0.005 0.000 0.856 38 D CB -0.593 40.214 40.800 0.013 0.000 0.915 38 D HN 1.396 nan 8.370 nan 0.000 0.517 39 G N -0.080 108.712 108.800 -0.013 0.000 2.157 39 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.239 39 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.239 39 G C -0.020 174.852 174.900 -0.048 0.000 0.982 39 G CA 0.142 45.231 45.100 -0.018 0.000 0.650 39 G HN 0.396 nan 8.290 nan 0.000 0.527 40 L N 1.110 122.290 121.223 -0.071 0.000 2.343 40 L HA 0.651 4.991 4.340 -0.001 0.000 0.275 40 L C 0.239 177.018 176.870 -0.152 0.000 1.056 40 L CA -1.144 53.599 54.840 -0.162 0.000 0.804 40 L CB 1.266 43.159 42.059 -0.277 0.000 1.203 40 L HN -0.066 nan 8.230 nan 0.000 0.440 41 I N 2.458 122.905 120.570 -0.205 0.000 2.389 41 I HA 0.274 4.444 4.170 -0.001 0.000 0.288 41 I C -0.559 175.437 176.117 -0.201 0.000 0.999 41 I CA -0.579 60.658 61.300 -0.104 0.000 1.129 41 I CB 1.279 39.247 38.000 -0.053 0.000 1.288 41 I HN 0.390 nan 8.210 nan 0.000 0.444 42 Y N 6.367 126.647 120.300 -0.032 0.000 2.327 42 Y HA 0.509 5.059 4.550 -0.001 0.000 0.336 42 Y C 0.435 176.328 175.900 -0.012 0.000 1.035 42 Y CA -0.267 57.820 58.100 -0.022 0.000 1.165 42 Y CB 1.259 39.703 38.460 -0.025 0.000 1.181 42 Y HN 0.395 nan 8.280 nan 0.000 0.494 43 M N 2.771 122.424 119.600 0.088 0.000 2.393 43 M HA 0.605 5.084 4.480 -0.001 0.000 0.316 43 M C 0.148 176.483 176.300 0.059 0.000 1.087 43 M CA -0.603 54.732 55.300 0.059 0.000 0.937 43 M CB 2.303 34.915 32.600 0.021 0.000 1.668 43 M HN 0.803 nan 8.290 nan 0.000 0.438 44 G N 0.473 109.302 108.800 0.050 0.000 2.568 44 G HA2 0.339 4.298 3.960 -0.001 0.000 0.313 44 G HA3 0.339 4.298 3.960 -0.001 0.000 0.313 44 G C 0.097 175.013 174.900 0.028 0.000 1.227 44 G CA -0.584 44.540 45.100 0.041 0.000 0.979 44 G HN 0.716 nan 8.290 nan 0.000 0.486 45 N N -0.623 118.091 118.700 0.023 0.000 2.453 45 N HA -0.061 4.679 4.740 -0.001 0.000 0.183 45 N C 1.407 176.927 175.510 0.016 0.000 1.041 45 N CA 0.745 53.805 53.050 0.017 0.000 0.900 45 N CB 0.300 38.796 38.487 0.015 0.000 0.961 45 N HN 0.389 nan 8.380 nan 0.000 0.443 46 Q N -0.911 118.899 119.800 0.018 0.000 2.189 46 Q HA 0.368 4.707 4.340 -0.001 0.000 0.221 46 Q C 0.739 176.750 176.000 0.018 0.000 0.848 46 Q CA 0.015 55.828 55.803 0.016 0.000 1.007 46 Q CB 0.290 29.037 28.738 0.014 0.000 1.116 46 Q HN 0.292 nan 8.270 nan 0.000 0.481 47 G N 0.182 108.994 108.800 0.020 0.000 2.143 47 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.249 47 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.249 47 G C -0.298 174.618 174.900 0.027 0.000 0.981 47 G CA 0.080 45.193 45.100 0.022 0.000 0.665 47 G HN 0.366 nan 8.290 nan 0.000 0.528 48 E N 0.401 120.618 120.200 0.029 0.000 2.404 48 E HA 0.561 4.910 4.350 -0.001 0.000 0.261 48 E C 0.375 177.003 176.600 0.047 0.000 1.074 48 E CA 0.161 56.582 56.400 0.034 0.000 0.917 48 E CB 0.923 30.643 29.700 0.033 0.000 0.965 48 E HN 0.503 nan 8.360 nan 0.000 0.433 49 E N 1.699 121.930 120.200 0.052 0.000 2.290 49 E HA 0.417 4.766 4.350 -0.001 0.000 0.274 49 E C -1.706 174.937 176.600 0.072 0.000 0.889 49 E CA -0.615 55.827 56.400 0.068 0.000 0.760 49 E CB 0.763 30.498 29.700 0.058 0.000 1.206 49 E HN 0.274 nan 8.360 nan 0.000 0.419 50 L N 2.839 124.124 121.223 0.102 0.000 2.350 50 L HA 0.637 4.977 4.340 -0.001 0.000 0.260 50 L C -0.612 176.315 176.870 0.095 0.000 1.015 50 L CA -0.702 54.174 54.840 0.059 0.000 0.821 50 L CB 2.005 44.040 42.059 -0.040 0.000 1.370 50 L HN 0.450 nan 8.230 nan 0.000 0.416 51 K N 0.495 120.882 120.400 -0.022 0.000 2.502 51 K HA 0.894 5.214 4.320 -0.001 0.000 0.257 51 K C -1.685 174.693 176.600 -0.370 0.000 0.938 51 K CA -0.688 55.505 56.287 -0.156 0.000 0.819 51 K CB 2.251 34.584 32.500 -0.277 0.000 1.333 51 K HN 0.731 nan 8.250 nan 0.000 0.434 52 A N 3.515 126.105 122.820 -0.384 0.000 2.288 52 A HA 0.696 5.016 4.320 -0.001 0.000 0.320 52 A C -1.297 175.997 177.584 -0.484 0.000 1.217 52 A CA -0.524 51.318 52.037 -0.325 0.000 0.840 52 A CB 0.068 18.990 19.000 -0.130 0.000 1.179 52 A HN 0.507 nan 8.150 nan 0.000 0.504 53 F N 1.269 121.236 119.950 0.029 0.000 2.523 53 F HA 0.455 4.982 4.527 -0.000 0.000 0.329 53 F C 0.617 176.435 175.800 0.031 0.000 1.061 53 F CA -0.857 57.162 58.000 0.032 0.000 0.967 53 F CB 1.547 40.563 39.000 0.027 0.000 1.218 53 F HN 0.549 nan 8.300 nan 0.000 0.480 54 N N 0.766 119.604 118.700 0.231 0.000 2.419 54 N HA 0.217 4.956 4.740 -0.001 0.000 0.277 54 N C 0.828 176.418 175.510 0.134 0.000 1.006 54 N CA -0.197 52.939 53.050 0.143 0.000 0.923 54 N CB 2.043 40.596 38.487 0.110 0.000 1.140 54 N HN 0.596 nan 8.380 nan 0.000 0.488 55 V N 3.183 123.160 119.914 0.106 0.000 2.490 55 V HA -0.123 3.997 4.120 -0.001 0.000 0.250 55 V C 2.309 178.470 176.094 0.111 0.000 1.061 55 V CA 1.462 63.820 62.300 0.097 0.000 1.064 55 V CB -0.549 31.318 31.823 0.072 0.000 0.670 55 V HN 0.673 nan 8.190 nan 0.000 0.461 56 R N 0.366 120.926 120.500 0.099 0.000 2.096 56 R HA -0.165 4.175 4.340 -0.001 0.000 0.235 56 R C 2.045 178.437 176.300 0.154 0.000 1.127 56 R CA 2.069 58.235 56.100 0.110 0.000 0.968 56 R CB -0.391 29.960 30.300 0.086 0.000 0.861 56 R HN 0.599 nan 8.270 nan 0.000 0.440 57 D N -0.680 119.798 120.400 0.130 0.000 2.144 57 D HA -0.081 4.559 4.640 -0.001 0.000 0.200 57 D C 1.731 178.095 176.300 0.107 0.000 0.978 57 D CA 1.474 55.545 54.000 0.118 0.000 0.833 57 D CB -0.475 40.391 40.800 0.111 0.000 0.961 57 D HN 0.479 nan 8.370 nan 0.000 0.470 58 G N -0.021 108.841 108.800 0.103 0.000 2.440 58 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.218 58 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.218 58 G C 1.616 176.571 174.900 0.091 0.000 1.154 58 G CA 0.747 45.889 45.100 0.069 0.000 0.767 58 G HN 0.304 nan 8.290 nan 0.000 0.552 59 Y N 1.873 122.187 120.300 0.024 0.000 2.165 59 Y HA -0.061 4.488 4.550 -0.001 0.000 0.286 59 Y C 2.790 178.706 175.900 0.027 0.000 1.155 59 Y CA 1.770 59.884 58.100 0.024 0.000 1.164 59 Y CB -0.468 38.011 38.460 0.031 0.000 0.978 59 Y HN 0.133 nan 8.280 nan 0.000 0.513 60 G N 0.331 109.233 108.800 0.169 0.000 2.418 60 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 60 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 60 G C 1.716 176.609 174.900 -0.012 0.000 1.158 60 G CA 1.307 46.457 45.100 0.083 0.000 0.771 60 G HN 0.500 nan 8.290 nan 0.000 0.545 61 I N 0.154 120.721 120.570 -0.005 0.000 2.179 61 I HA -0.150 4.019 4.170 -0.001 0.000 0.242 61 I C 2.960 179.040 176.117 -0.062 0.000 1.088 61 I CA 0.795 62.081 61.300 -0.024 0.000 1.357 61 I CB -0.118 37.873 38.000 -0.015 0.000 1.051 61 I HN 0.009 nan 8.210 nan 0.000 0.409 62 R N 0.191 120.631 120.500 -0.100 0.000 2.096 62 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 62 R C 2.321 178.518 176.300 -0.172 0.000 1.127 62 R CA 1.269 57.288 56.100 -0.135 0.000 0.968 62 R CB -1.431 28.771 30.300 -0.164 0.000 0.861 62 R HN 0.425 nan 8.270 nan 0.000 0.440 63 C N 0.663 119.822 119.300 -0.236 0.000 2.429 63 C HA -0.015 4.445 4.460 -0.001 0.000 0.277 63 C C 2.890 177.822 174.990 -0.097 0.000 1.262 63 C CA 0.386 59.282 59.018 -0.202 0.000 1.733 63 C CB -1.026 26.590 27.740 -0.205 0.000 2.010 63 C HN 0.380 nan 8.230 nan 0.000 0.483 64 L N 0.350 121.533 121.223 -0.067 0.000 2.005 64 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 64 L C 2.460 179.312 176.870 -0.031 0.000 1.072 64 L CA 1.670 56.490 54.840 -0.034 0.000 0.744 64 L CB -0.629 41.420 42.059 -0.017 0.000 0.895 64 L HN 0.329 nan 8.230 nan 0.000 0.433 65 I N 0.095 120.644 120.570 -0.034 0.000 2.163 65 I HA -0.310 3.859 4.170 -0.001 0.000 0.243 65 I C 2.570 178.668 176.117 -0.031 0.000 1.085 65 I CA 2.055 63.340 61.300 -0.025 0.000 1.347 65 I CB -0.627 37.356 38.000 -0.028 0.000 1.044 65 I HN 0.441 nan 8.210 nan 0.000 0.408 66 T N -3.296 111.229 114.554 -0.048 0.000 3.113 66 T HA 0.014 4.364 4.350 -0.001 0.000 0.263 66 T C 1.401 176.080 174.700 -0.035 0.000 1.143 66 T CA 0.758 62.831 62.100 -0.045 0.000 1.090 66 T CB -0.154 68.677 68.868 -0.061 0.000 0.922 66 T HN 0.134 nan 8.240 nan 0.000 0.521 67 S N 1.366 117.047 115.700 -0.033 0.000 2.582 67 S HA 0.211 4.681 4.470 -0.001 0.000 0.234 67 S C -0.234 174.357 174.600 -0.014 0.000 0.961 67 S CA -0.375 57.812 58.200 -0.022 0.000 0.953 67 S CB -0.133 63.053 63.200 -0.022 0.000 0.800 67 S HN 0.467 nan 8.310 nan 0.000 0.471 68 D N 1.046 121.439 120.400 -0.012 0.000 2.800 68 D HA -0.144 4.496 4.640 -0.001 0.000 0.232 68 D C -0.586 175.713 176.300 -0.002 0.000 1.137 68 D CA 0.724 54.721 54.000 -0.005 0.000 0.718 68 D CB -1.541 39.256 40.800 -0.005 0.000 1.084 68 D HN 0.433 nan 8.370 nan 0.000 0.432 69 I N 0.796 121.365 120.570 -0.002 0.000 2.410 69 I HA 0.154 4.323 4.170 -0.001 0.000 0.286 69 I C 0.475 176.598 176.117 0.010 0.000 1.009 69 I CA -0.802 60.498 61.300 0.001 0.000 1.111 69 I CB 1.527 39.525 38.000 -0.004 0.000 1.262 69 I HN -0.237 nan 8.210 nan 0.000 0.443 70 D N 5.559 125.969 120.400 0.017 0.000 2.399 70 D HA 0.263 4.903 4.640 -0.001 0.000 0.241 70 D C -0.409 175.914 176.300 0.039 0.000 1.133 70 D CA 0.230 54.255 54.000 0.041 0.000 0.890 70 D CB 2.178 42.994 40.800 0.027 0.000 1.201 70 D HN 0.052 nan 8.370 nan 0.000 0.432 71 V N 0.932 120.890 119.914 0.074 0.000 2.588 71 V HA 0.672 4.792 4.120 -0.001 0.000 0.304 71 V C -0.081 176.076 176.094 0.106 0.000 1.042 71 V CA -0.681 61.653 62.300 0.057 0.000 0.877 71 V CB 1.673 33.513 31.823 0.029 0.000 0.996 71 V HN 0.719 nan 8.190 nan 0.000 0.425 72 A N 5.254 128.124 122.820 0.083 0.000 2.469 72 A HA 0.975 5.294 4.320 -0.001 0.000 0.299 72 A C -1.194 176.447 177.584 0.095 0.000 1.098 72 A CA -0.630 51.493 52.037 0.143 0.000 0.737 72 A CB 1.582 20.676 19.000 0.157 0.000 1.312 72 A HN 0.726 nan 8.150 nan 0.000 0.414 73 I N 1.199 121.856 120.570 0.146 0.000 2.498 73 I HA 0.457 4.626 4.170 -0.001 0.000 0.290 73 I C -1.127 175.107 176.117 0.195 0.000 1.032 73 I CA -0.269 61.095 61.300 0.106 0.000 1.073 73 I CB 1.866 39.911 38.000 0.074 0.000 1.251 73 I HN 0.471 nan 8.210 nan 0.000 0.426 74 I N 4.863 125.515 120.570 0.137 0.000 2.447 74 I HA 0.426 4.595 4.170 -0.001 0.000 0.287 74 I C -0.377 175.825 176.117 0.141 0.000 1.023 74 I CA -0.275 61.132 61.300 0.178 0.000 1.083 74 I CB 2.238 40.331 38.000 0.155 0.000 1.245 74 I HN 0.474 nan 8.210 nan 0.000 0.434 75 T N 2.645 117.285 114.554 0.143 0.000 2.900 75 T HA 0.474 4.823 4.350 -0.001 0.000 0.303 75 T C 0.793 175.556 174.700 0.106 0.000 1.142 75 T CA -0.200 61.971 62.100 0.117 0.000 1.007 75 T CB 1.791 70.725 68.868 0.109 0.000 1.156 75 T HN 0.715 nan 8.240 nan 0.000 0.490 76 G N 2.101 110.953 108.800 0.087 0.000 2.623 76 G HA2 0.135 4.094 3.960 -0.001 0.000 0.214 76 G HA3 0.135 4.094 3.960 -0.001 0.000 0.214 76 G C 0.702 175.641 174.900 0.065 0.000 1.138 76 G CA 0.076 45.218 45.100 0.071 0.000 0.794 76 G HN 0.624 nan 8.290 nan 0.000 0.535 77 R N -0.532 120.008 120.500 0.068 0.000 2.546 77 R HA 0.628 4.967 4.340 -0.001 0.000 0.266 77 R C -0.314 176.026 176.300 0.067 0.000 1.086 77 R CA -0.563 55.574 56.100 0.061 0.000 1.160 77 R CB 0.786 31.122 30.300 0.060 0.000 1.138 77 R HN 0.037 nan 8.270 nan 0.000 0.567 78 R N 0.079 120.615 120.500 0.059 0.000 2.515 78 R HA 0.544 4.883 4.340 -0.001 0.000 0.291 78 R C -2.112 174.221 176.300 0.056 0.000 1.046 78 R CA -0.278 55.857 56.100 0.057 0.000 0.914 78 R CB 1.869 32.198 30.300 0.048 0.000 1.191 78 R HN 0.750 nan 8.270 nan 0.000 0.435 79 A N 3.640 126.496 122.820 0.062 0.000 2.513 79 A HA 0.233 4.553 4.320 -0.001 0.000 0.296 79 A C -0.189 177.431 177.584 0.060 0.000 1.052 79 A CA -0.738 51.337 52.037 0.064 0.000 0.714 79 A CB 1.799 20.848 19.000 0.082 0.000 1.279 79 A HN 0.771 nan 8.150 nan 0.000 0.397 80 K N 1.718 122.147 120.400 0.047 0.000 2.103 80 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 80 K C 1.671 178.299 176.600 0.047 0.000 1.048 80 K CA 2.683 58.992 56.287 0.036 0.000 0.930 80 K CB -0.738 31.779 32.500 0.029 0.000 0.716 80 K HN 1.030 nan 8.250 nan 0.000 0.444 81 L N -0.787 120.482 121.223 0.076 0.000 2.127 81 L HA -0.058 4.282 4.340 -0.001 0.000 0.211 81 L C 2.027 178.971 176.870 0.123 0.000 1.089 81 L CA 1.597 56.504 54.840 0.111 0.000 0.757 81 L CB -1.084 41.067 42.059 0.153 0.000 0.899 81 L HN 0.146 nan 8.230 nan 0.000 0.434 82 L N -0.059 121.240 121.223 0.126 0.000 2.109 82 L HA -0.052 4.287 4.340 -0.001 0.000 0.207 82 L C 2.482 179.343 176.870 -0.015 0.000 1.086 82 L CA 1.504 56.398 54.840 0.091 0.000 0.760 82 L CB -0.699 41.441 42.059 0.136 0.000 0.910 82 L HN 0.406 nan 8.230 nan 0.000 0.437 83 E N -0.461 119.737 120.200 -0.003 0.000 2.085 83 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 83 E C 1.702 178.270 176.600 -0.052 0.000 0.994 83 E CA 1.383 57.764 56.400 -0.032 0.000 0.801 83 E CB -0.210 29.477 29.700 -0.022 0.000 0.743 83 E HN 0.535 nan 8.360 nan 0.000 0.453 84 D N 0.401 120.779 120.400 -0.036 0.000 2.097 84 D HA -0.164 4.475 4.640 -0.001 0.000 0.195 84 D C 1.981 178.223 176.300 -0.098 0.000 0.989 84 D CA 1.022 54.995 54.000 -0.045 0.000 0.827 84 D CB -0.199 40.594 40.800 -0.011 0.000 0.966 84 D HN -0.041 nan 8.370 nan 0.000 0.456 85 R N 1.213 121.612 120.500 -0.169 0.000 2.081 85 R HA -0.017 4.323 4.340 -0.001 0.000 0.235 85 R C 1.963 178.101 176.300 -0.269 0.000 1.131 85 R CA 1.810 57.702 56.100 -0.348 0.000 0.960 85 R CB -0.858 28.917 30.300 -0.874 0.000 0.856 85 R HN 0.089 nan 8.270 nan 0.000 0.436 86 A N 0.723 123.421 122.820 -0.203 0.000 1.902 86 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 86 A C 1.854 179.370 177.584 -0.113 0.000 1.181 86 A CA 1.778 53.730 52.037 -0.143 0.000 0.623 86 A CB -0.688 18.250 19.000 -0.103 0.000 0.818 86 A HN 0.467 nan 8.150 nan 0.000 0.443 87 N N 0.130 118.771 118.700 -0.099 0.000 2.104 87 N HA -0.147 4.592 4.740 -0.001 0.000 0.190 87 N C 1.982 177.447 175.510 -0.075 0.000 1.024 87 N CA 2.274 55.276 53.050 -0.080 0.000 0.853 87 N CB -1.001 37.447 38.487 -0.065 0.000 1.008 87 N HN 0.720 nan 8.380 nan 0.000 0.424 88 T N -0.954 113.550 114.554 -0.083 0.000 2.833 88 T HA -0.033 4.317 4.350 -0.001 0.000 0.269 88 T C 1.802 176.462 174.700 -0.068 0.000 1.054 88 T CA 0.807 62.865 62.100 -0.069 0.000 1.135 88 T CB -0.367 68.459 68.868 -0.071 0.000 0.869 88 T HN 0.147 nan 8.240 nan 0.000 0.466 89 L N 0.494 121.665 121.223 -0.086 0.000 2.592 89 L HA 0.388 4.728 4.340 -0.001 0.000 0.227 89 L C 1.958 178.789 176.870 -0.064 0.000 1.127 89 L CA 0.293 55.089 54.840 -0.073 0.000 0.884 89 L CB -0.481 41.526 42.059 -0.087 0.000 1.065 89 L HN 0.585 nan 8.230 nan 0.000 0.457 90 G N 1.321 110.081 108.800 -0.067 0.000 2.160 90 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.251 90 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.251 90 G C 0.186 175.044 174.900 -0.069 0.000 1.008 90 G CA -0.113 44.949 45.100 -0.064 0.000 0.724 90 G HN 0.322 nan 8.290 nan 0.000 0.514 91 I N 1.496 122.022 120.570 -0.073 0.000 2.396 91 I HA 0.285 4.454 4.170 -0.001 0.000 0.289 91 I C 1.760 177.811 176.117 -0.110 0.000 1.056 91 I CA 0.536 61.797 61.300 -0.065 0.000 1.365 91 I CB 1.285 39.257 38.000 -0.046 0.000 1.407 91 I HN 0.264 nan 8.210 nan 0.000 0.509 92 T N 0.983 115.427 114.554 -0.183 0.000 3.001 92 T HA 0.125 4.474 4.350 -0.001 0.000 0.251 92 T C 0.674 175.136 174.700 -0.396 0.000 1.040 92 T CA 0.191 62.108 62.100 -0.305 0.000 0.985 92 T CB -0.028 68.605 68.868 -0.392 0.000 1.011 92 T HN 0.419 nan 8.240 nan 0.000 0.509 93 H N 1.309 120.343 119.070 -0.059 0.000 2.680 93 H HA 0.551 5.107 4.556 -0.001 0.000 0.260 93 H C -1.099 174.181 175.328 -0.080 0.000 1.328 93 H CA -0.842 55.168 56.048 -0.064 0.000 1.269 93 H CB 0.821 30.633 29.762 0.084 0.000 1.446 93 H HN 0.193 nan 8.280 nan 0.000 0.527 94 L N 3.635 124.745 121.223 -0.189 0.000 2.356 94 L HA 0.362 4.701 4.340 -0.001 0.000 0.277 94 L C -1.634 175.052 176.870 -0.306 0.000 0.996 94 L CA -0.753 54.011 54.840 -0.126 0.000 0.822 94 L CB 0.919 42.920 42.059 -0.096 0.000 1.256 94 L HN 0.222 nan 8.230 nan 0.000 0.413 95 Y N 3.912 124.246 120.300 0.057 0.000 2.332 95 Y HA 0.582 5.131 4.550 -0.001 0.000 0.326 95 Y C -0.038 175.895 175.900 0.055 0.000 0.978 95 Y CA -0.556 57.579 58.100 0.058 0.000 1.205 95 Y CB 1.566 40.067 38.460 0.069 0.000 1.131 95 Y HN 0.537 nan 8.280 nan 0.000 0.462 96 Q N 0.686 120.578 119.800 0.153 0.000 2.359 96 Q HA 0.541 4.881 4.340 -0.001 0.000 0.275 96 Q C 0.598 176.663 176.000 0.108 0.000 1.082 96 Q CA -0.624 55.248 55.803 0.116 0.000 0.849 96 Q CB 2.173 30.956 28.738 0.075 0.000 1.377 96 Q HN 0.968 nan 8.270 nan 0.000 0.452 97 G N 1.360 110.213 108.800 0.088 0.000 2.225 97 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.267 97 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.267 97 G C -0.204 174.743 174.900 0.080 0.000 1.024 97 G CA 0.071 45.215 45.100 0.074 0.000 0.784 97 G HN 0.382 nan 8.290 nan 0.000 0.507 98 Q N 0.420 120.277 119.800 0.095 0.000 2.423 98 Q HA 0.401 4.740 4.340 -0.001 0.000 0.235 98 Q C 1.273 177.311 176.000 0.063 0.000 1.100 98 Q CA 0.516 56.371 55.803 0.088 0.000 0.908 98 Q CB 1.278 30.079 28.738 0.105 0.000 1.312 98 Q HN 0.315 nan 8.270 nan 0.000 0.497 99 S N 2.085 117.815 115.700 0.050 0.000 2.383 99 S HA -0.119 4.351 4.470 -0.001 0.000 0.227 99 S C 0.437 175.053 174.600 0.028 0.000 1.026 99 S CA 0.876 59.098 58.200 0.037 0.000 0.981 99 S CB 0.307 63.526 63.200 0.031 0.000 0.818 99 S HN 0.555 nan 8.310 nan 0.000 0.472 100 D N 0.488 120.904 120.400 0.028 0.000 2.460 100 D HA 0.303 4.943 4.640 -0.001 0.000 0.232 100 D C 0.538 176.846 176.300 0.014 0.000 1.079 100 D CA -0.339 53.671 54.000 0.016 0.000 0.864 100 D CB 0.998 41.810 40.800 0.020 0.000 1.048 100 D HN 0.139 nan 8.370 nan 0.000 0.523 101 K N 2.446 122.846 120.400 -0.000 0.000 2.283 101 K HA -0.012 4.308 4.320 -0.001 0.000 0.202 101 K C 1.709 178.296 176.600 -0.022 0.000 1.048 101 K CA 0.567 56.852 56.287 -0.003 0.000 0.948 101 K CB 0.343 32.846 32.500 0.005 0.000 0.742 101 K HN 0.473 nan 8.250 nan 0.000 0.458 102 L N 0.570 121.780 121.223 -0.022 0.000 2.191 102 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 102 L C 2.244 179.199 176.870 0.142 0.000 1.103 102 L CA 0.656 55.518 54.840 0.037 0.000 0.769 102 L CB -0.445 41.657 42.059 0.072 0.000 0.908 102 L HN -0.037 nan 8.230 nan 0.000 0.438 103 V N 0.136 120.100 119.914 0.084 0.000 2.261 103 V HA -0.318 3.801 4.120 -0.001 0.000 0.246 103 V C 2.750 178.829 176.094 -0.025 0.000 1.047 103 V CA 1.996 64.336 62.300 0.068 0.000 1.015 103 V CB -0.854 30.994 31.823 0.041 0.000 0.642 103 V HN 0.499 nan 8.190 nan 0.000 0.446 104 A N -0.997 121.731 122.820 -0.153 0.000 1.898 104 A HA -0.258 4.062 4.320 -0.001 0.000 0.216 104 A C 2.168 179.518 177.584 -0.390 0.000 1.181 104 A CA 2.011 53.737 52.037 -0.518 0.000 0.620 104 A CB -0.810 17.693 19.000 -0.829 0.000 0.819 104 A HN 0.667 nan 8.150 nan 0.000 0.442 105 Y N 0.456 120.566 120.300 -0.317 0.000 2.128 105 Y HA -0.303 4.246 4.550 -0.001 0.000 0.284 105 Y C 2.489 178.211 175.900 -0.297 0.000 1.154 105 Y CA 2.370 60.294 58.100 -0.294 0.000 1.149 105 Y CB -0.503 37.765 38.460 -0.320 0.000 0.976 105 Y HN 0.493 nan 8.280 nan 0.000 0.505 106 H N -0.057 118.889 119.070 -0.208 0.000 2.421 106 H HA -0.139 4.416 4.556 -0.001 0.000 0.298 106 H C 2.195 177.392 175.328 -0.219 0.000 1.087 106 H CA 1.661 57.549 56.048 -0.267 0.000 1.330 106 H CB -0.269 29.433 29.762 -0.101 0.000 1.388 106 H HN 0.610 nan 8.280 nan 0.000 0.526 107 E N 0.922 121.078 120.200 -0.074 0.000 2.072 107 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 107 E C 2.292 178.848 176.600 -0.073 0.000 0.985 107 E CA 0.429 56.804 56.400 -0.043 0.000 0.801 107 E CB 0.056 29.757 29.700 0.002 0.000 0.750 107 E HN 0.323 nan 8.360 nan 0.000 0.452 108 L N 0.273 121.401 121.223 -0.158 0.000 2.017 108 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 108 L C 2.524 179.274 176.870 -0.200 0.000 1.073 108 L CA 0.700 55.438 54.840 -0.170 0.000 0.745 108 L CB -0.367 41.574 42.059 -0.196 0.000 0.894 108 L HN 0.232 nan 8.230 nan 0.000 0.432 109 L N -0.265 120.783 121.223 -0.291 0.000 2.046 109 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 109 L C 2.731 179.516 176.870 -0.141 0.000 1.077 109 L CA 2.031 56.720 54.840 -0.252 0.000 0.747 109 L CB -1.231 40.602 42.059 -0.377 0.000 0.896 109 L HN 0.189 nan 8.230 nan 0.000 0.432 110 A N -0.649 122.105 122.820 -0.109 0.000 1.858 110 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 110 A C 2.449 180.009 177.584 -0.041 0.000 1.190 110 A CA 2.464 54.467 52.037 -0.057 0.000 0.617 110 A CB -1.198 17.782 19.000 -0.033 0.000 0.827 110 A HN 0.516 nan 8.150 nan 0.000 0.443 111 T N -1.603 112.931 114.554 -0.034 0.000 2.821 111 T HA 0.012 4.362 4.350 -0.001 0.000 0.267 111 T C 1.591 176.278 174.700 -0.021 0.000 1.046 111 T CA 1.417 63.513 62.100 -0.008 0.000 1.139 111 T CB -0.439 68.447 68.868 0.030 0.000 0.871 111 T HN 0.257 nan 8.240 nan 0.000 0.454 112 L N 0.609 121.795 121.223 -0.062 0.000 2.591 112 L HA 0.228 4.568 4.340 -0.001 0.000 0.228 112 L C 0.634 177.474 176.870 -0.051 0.000 1.133 112 L CA 0.034 54.835 54.840 -0.066 0.000 0.880 112 L CB -0.740 41.245 42.059 -0.123 0.000 1.033 112 L HN 0.360 nan 8.230 nan 0.000 0.450 113 Q N -0.503 119.268 119.800 -0.049 0.000 2.452 113 Q HA -0.221 4.119 4.340 -0.001 0.000 0.318 113 Q C -0.526 175.447 176.000 -0.045 0.000 1.386 113 Q CA 0.151 55.930 55.803 -0.040 0.000 0.872 113 Q CB -2.050 26.674 28.738 -0.025 0.000 1.151 113 Q HN 0.439 nan 8.270 nan 0.000 0.417 114 C N 0.841 120.103 119.300 -0.064 0.000 2.411 114 C HA 0.404 4.863 4.460 -0.001 0.000 0.330 114 C C 0.679 175.631 174.990 -0.063 0.000 1.224 114 C CA -0.654 58.327 59.018 -0.061 0.000 1.770 114 C CB 1.630 29.326 27.740 -0.073 0.000 2.297 114 C HN 0.469 nan 8.230 nan 0.000 0.507 115 Q N 2.541 122.318 119.800 -0.037 0.000 2.259 115 Q HA 0.202 4.541 4.340 -0.001 0.000 0.246 115 Q C -1.671 174.324 176.000 -0.008 0.000 0.920 115 Q CA -1.235 54.554 55.803 -0.024 0.000 0.895 115 Q CB 0.981 29.712 28.738 -0.011 0.000 1.220 115 Q HN 0.426 nan 8.270 nan 0.000 0.439 116 P HA -0.244 nan 4.420 nan 0.000 0.216 116 P C 0.603 177.943 177.300 0.066 0.000 1.154 116 P CA 1.335 64.485 63.100 0.084 0.000 0.865 116 P CB 0.286 32.051 31.700 0.108 0.000 0.789 117 E N -0.546 119.674 120.200 0.033 0.000 2.333 117 E HA -0.166 4.184 4.350 -0.001 0.000 0.198 117 E C 1.538 178.144 176.600 0.010 0.000 1.007 117 E CA 0.971 57.380 56.400 0.015 0.000 0.845 117 E CB -0.326 29.374 29.700 -0.000 0.000 0.766 117 E HN 0.526 nan 8.360 nan 0.000 0.507 118 Q N 0.054 119.862 119.800 0.012 0.000 2.320 118 Q HA 0.113 4.452 4.340 -0.001 0.000 0.201 118 Q C -0.211 175.802 176.000 0.021 0.000 0.910 118 Q CA -0.077 55.730 55.803 0.006 0.000 0.946 118 Q CB 1.087 29.822 28.738 -0.006 0.000 1.062 118 Q HN -0.061 nan 8.270 nan 0.000 0.503 119 V N 0.719 120.664 119.914 0.051 0.000 2.513 119 V HA 0.664 4.784 4.120 -0.001 0.000 0.299 119 V C -0.308 175.848 176.094 0.104 0.000 1.035 119 V CA -0.867 61.485 62.300 0.086 0.000 0.889 119 V CB 1.544 33.463 31.823 0.160 0.000 0.988 119 V HN 0.130 nan 8.190 nan 0.000 0.440 120 A N 4.125 127.006 122.820 0.102 0.000 2.340 120 A HA 0.847 5.167 4.320 -0.001 0.000 0.331 120 A C -1.491 176.191 177.584 0.164 0.000 1.140 120 A CA -0.560 51.549 52.037 0.120 0.000 0.801 120 A CB 1.145 20.189 19.000 0.073 0.000 1.234 120 A HN 0.913 nan 8.150 nan 0.000 0.469 121 Y N 1.614 121.943 120.300 0.048 0.000 2.386 121 Y HA 0.624 5.174 4.550 -0.001 0.000 0.334 121 Y C -1.104 174.828 175.900 0.052 0.000 1.002 121 Y CA -0.696 57.422 58.100 0.031 0.000 1.068 121 Y CB 1.533 39.977 38.460 -0.028 0.000 1.203 121 Y HN 0.578 nan 8.280 nan 0.000 0.443 122 I N 6.336 126.836 120.570 -0.117 0.000 2.330 122 I HA 0.615 4.784 4.170 -0.001 0.000 0.289 122 I C 0.375 176.517 176.117 0.042 0.000 1.001 122 I CA -0.405 60.913 61.300 0.030 0.000 1.193 122 I CB 1.255 39.247 38.000 -0.014 0.000 1.345 122 I HN 0.764 nan 8.210 nan 0.000 0.461 123 G N 3.491 112.444 108.800 0.256 0.000 2.714 123 G HA2 0.488 4.448 3.960 -0.001 0.000 0.292 123 G HA3 0.488 4.448 3.960 -0.001 0.000 0.292 123 G C -0.364 174.638 174.900 0.169 0.000 1.308 123 G CA -0.316 44.959 45.100 0.291 0.000 0.964 123 G HN 0.658 nan 8.290 nan 0.000 0.484 124 D N -1.712 118.777 120.400 0.148 0.000 2.460 124 D HA 0.137 4.777 4.640 -0.001 0.000 0.263 124 D C -0.602 175.765 176.300 0.111 0.000 1.209 124 D CA 0.074 54.139 54.000 0.108 0.000 0.818 124 D CB 0.999 41.847 40.800 0.082 0.000 1.239 124 D HN 0.253 nan 8.370 nan 0.000 0.530 125 D N -0.308 120.156 120.400 0.107 0.000 2.626 125 D HA 0.315 4.954 4.640 -0.001 0.000 0.278 125 D C 1.407 177.730 176.300 0.038 0.000 1.211 125 D CA -0.653 53.384 54.000 0.062 0.000 0.903 125 D CB 1.693 42.515 40.800 0.038 0.000 1.408 125 D HN -0.159 nan 8.370 nan 0.000 0.454 126 L N 0.991 122.183 121.223 -0.051 0.000 2.127 126 L HA -0.155 4.185 4.340 -0.001 0.000 0.211 126 L C 1.938 178.833 176.870 0.041 0.000 1.089 126 L CA 0.789 55.614 54.840 -0.025 0.000 0.757 126 L CB -0.427 41.558 42.059 -0.124 0.000 0.899 126 L HN 0.465 nan 8.230 nan 0.000 0.434 127 I N -0.206 120.375 120.570 0.019 0.000 2.423 127 I HA -0.280 3.890 4.170 -0.001 0.000 0.254 127 I C 1.932 178.062 176.117 0.022 0.000 1.151 127 I CA 1.435 62.749 61.300 0.023 0.000 1.421 127 I CB -0.594 37.423 38.000 0.028 0.000 1.079 127 I HN 0.221 nan 8.210 nan 0.000 0.431 128 D N -0.911 119.522 120.400 0.054 0.000 2.323 128 D HA -0.149 4.490 4.640 -0.001 0.000 0.209 128 D C 1.842 178.062 176.300 -0.133 0.000 0.973 128 D CA 0.358 54.354 54.000 -0.007 0.000 0.874 128 D CB -0.193 40.719 40.800 0.187 0.000 0.930 128 D HN 0.546 nan 8.370 nan 0.000 0.521 129 W N 2.131 123.321 121.300 -0.182 0.000 2.363 129 W HA -0.102 4.558 4.660 -0.001 0.000 0.296 129 W C -1.271 175.102 176.519 -0.242 0.000 1.212 129 W CA 0.822 58.048 57.345 -0.197 0.000 1.260 129 W CB -0.812 28.570 29.460 -0.130 0.000 1.131 129 W HN 0.025 nan 8.180 nan 0.000 0.530 130 P HA -0.197 nan 4.420 nan 0.000 0.216 130 P C 1.741 178.650 177.300 -0.651 0.000 1.150 130 P CA 1.935 64.751 63.100 -0.474 0.000 0.837 130 P CB -0.183 31.369 31.700 -0.247 0.000 0.786 131 V N -1.331 118.145 119.914 -0.730 0.000 2.346 131 V HA -0.173 3.946 4.120 -0.001 0.000 0.244 131 V C 2.369 177.874 176.094 -0.983 0.000 1.037 131 V CA 1.626 63.345 62.300 -0.968 0.000 1.029 131 V CB -1.165 30.020 31.823 -1.064 0.000 0.663 131 V HN 0.055 nan 8.190 nan 0.000 0.454 132 M N 0.504 119.523 119.600 -0.969 0.000 2.149 132 M HA -0.180 4.299 4.480 -0.001 0.000 0.261 132 M C 2.300 178.082 176.300 -0.863 0.000 1.064 132 M CA 2.102 56.981 55.300 -0.702 0.000 1.102 132 M CB -0.627 31.763 32.600 -0.350 0.000 1.369 132 M HN 0.394 nan 8.290 nan 0.000 0.408 133 A N -0.168 121.805 122.820 -1.413 0.000 2.070 133 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 133 A C 1.964 179.207 177.584 -0.569 0.000 1.159 133 A CA 1.453 52.724 52.037 -1.277 0.000 0.656 133 A CB -0.470 17.725 19.000 -1.341 0.000 0.800 133 A HN 0.633 nan 8.150 nan 0.000 0.453 134 Q N -0.586 118.905 119.800 -0.515 0.000 2.396 134 Q HA 0.160 4.500 4.340 -0.001 0.000 0.209 134 Q C 0.687 176.606 176.000 -0.134 0.000 0.906 134 Q CA 0.410 56.044 55.803 -0.282 0.000 0.927 134 Q CB 0.254 28.807 28.738 -0.309 0.000 1.069 134 Q HN 0.652 nan 8.270 nan 0.000 0.523 135 V N -2.857 116.965 119.914 -0.153 0.000 3.170 135 V HA 0.523 4.642 4.120 -0.001 0.000 0.309 135 V C 1.245 177.400 176.094 0.101 0.000 1.071 135 V CA 0.039 62.347 62.300 0.013 0.000 1.063 135 V CB 1.010 32.853 31.823 0.032 0.000 1.123 135 V HN 0.138 nan 8.190 nan 0.000 0.464 136 G N 0.789 109.640 108.800 0.085 0.000 2.421 136 G HA2 0.044 4.004 3.960 -0.001 0.000 0.217 136 G HA3 0.044 4.004 3.960 -0.001 0.000 0.217 136 G C 0.335 175.237 174.900 0.003 0.000 1.143 136 G CA 1.044 46.161 45.100 0.029 0.000 0.784 136 G HN 0.818 nan 8.290 nan 0.000 0.541 137 L N 1.788 123.086 121.223 0.125 0.000 2.485 137 L HA 0.505 4.844 4.340 -0.001 0.000 0.260 137 L C -0.044 177.019 176.870 0.322 0.000 0.998 137 L CA -0.985 53.980 54.840 0.208 0.000 0.883 137 L CB 1.530 43.639 42.059 0.082 0.000 1.196 137 L HN 0.049 nan 8.230 nan 0.000 0.443 138 S N 3.356 119.356 115.700 0.501 0.000 2.537 138 S HA 0.849 5.318 4.470 -0.001 0.000 0.275 138 S C -0.327 174.432 174.600 0.264 0.000 1.272 138 S CA -0.612 57.738 58.200 0.250 0.000 1.050 138 S CB 1.634 64.868 63.200 0.057 0.000 0.961 138 S HN 0.370 nan 8.310 nan 0.000 0.496 139 V N 1.909 121.975 119.914 0.253 0.000 2.638 139 V HA 0.786 4.905 4.120 -0.001 0.000 0.306 139 V C 0.015 176.219 176.094 0.183 0.000 1.052 139 V CA -0.738 61.703 62.300 0.235 0.000 0.885 139 V CB 1.560 33.526 31.823 0.239 0.000 0.999 139 V HN 1.208 nan 8.190 nan 0.000 0.424 140 A N 4.045 126.934 122.820 0.116 0.000 2.318 140 A HA 0.840 5.159 4.320 -0.001 0.000 0.324 140 A C -0.141 177.457 177.584 0.024 0.000 1.170 140 A CA -0.580 51.504 52.037 0.077 0.000 0.810 140 A CB 1.460 20.486 19.000 0.044 0.000 1.198 140 A HN 1.414 nan 8.150 nan 0.000 0.484 141 V N 0.692 120.626 119.914 0.033 0.000 3.096 141 V HA 0.457 4.576 4.120 -0.001 0.000 0.306 141 V C 1.491 177.572 176.094 -0.022 0.000 1.088 141 V CA 0.332 62.636 62.300 0.006 0.000 1.129 141 V CB 0.087 31.924 31.823 0.024 0.000 1.014 141 V HN 1.498 nan 8.190 nan 0.000 0.486 142 A N 2.510 125.307 122.820 -0.038 0.000 1.927 142 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 142 A C 1.438 179.002 177.584 -0.033 0.000 1.185 142 A CA 2.119 54.128 52.037 -0.047 0.000 0.639 142 A CB -0.925 18.053 19.000 -0.036 0.000 0.820 142 A HN 1.218 nan 8.150 nan 0.000 0.451 143 D N -0.755 119.635 120.400 -0.017 0.000 2.587 143 D HA 0.518 5.157 4.640 -0.001 0.000 0.233 143 D C 0.351 176.648 176.300 -0.005 0.000 1.213 143 D CA 0.261 54.251 54.000 -0.017 0.000 0.827 143 D CB -0.698 40.096 40.800 -0.011 0.000 1.006 143 D HN 0.428 nan 8.370 nan 0.000 0.490 144 A N 0.422 123.245 122.820 0.004 0.000 2.366 144 A HA 0.123 4.443 4.320 -0.001 0.000 0.250 144 A C 0.453 178.059 177.584 0.037 0.000 1.099 144 A CA -0.404 51.656 52.037 0.038 0.000 0.794 144 A CB -0.005 19.023 19.000 0.048 0.000 1.056 144 A HN 0.517 nan 8.150 nan 0.000 0.499 145 H N 0.966 120.029 119.070 -0.011 0.000 3.064 145 H HA 0.008 4.564 4.556 -0.001 0.000 0.329 145 H C -1.591 173.712 175.328 -0.040 0.000 1.020 145 H CA -0.650 55.384 56.048 -0.023 0.000 1.402 145 H CB 0.754 30.505 29.762 -0.019 0.000 1.379 145 H HN 0.238 nan 8.280 nan 0.000 0.594 146 P HA -0.174 nan 4.420 nan 0.000 0.217 146 P C 1.741 179.008 177.300 -0.056 0.000 1.151 146 P CA 1.200 64.181 63.100 -0.198 0.000 0.849 146 P CB 0.143 31.677 31.700 -0.277 0.000 0.787 147 L N -2.131 119.168 121.223 0.127 0.000 2.291 147 L HA -0.097 4.243 4.340 -0.001 0.000 0.214 147 L C 2.228 179.065 176.870 -0.054 0.000 1.120 147 L CA 0.575 55.457 54.840 0.069 0.000 0.799 147 L CB -0.587 41.543 42.059 0.118 0.000 0.925 147 L HN 0.010 nan 8.230 nan 0.000 0.446 148 L N -0.657 120.566 121.223 -0.000 0.000 2.209 148 L HA -0.046 4.294 4.340 -0.001 0.000 0.207 148 L C 2.221 179.025 176.870 -0.110 0.000 1.094 148 L CA 1.230 56.014 54.840 -0.094 0.000 0.790 148 L CB -0.145 41.923 42.059 0.016 0.000 0.932 148 L HN 0.065 nan 8.230 nan 0.000 0.447 149 L N 0.300 121.483 121.223 -0.065 0.000 2.010 149 L HA -0.223 4.116 4.340 -0.001 0.000 0.219 149 L C -0.213 176.605 176.870 -0.087 0.000 1.077 149 L CA 1.749 56.548 54.840 -0.067 0.000 0.773 149 L CB -2.236 39.785 42.059 -0.062 0.000 0.892 149 L HN 0.302 nan 8.230 nan 0.000 0.436 150 P HA -0.089 nan 4.420 nan 0.000 0.233 150 P C 1.074 178.285 177.300 -0.148 0.000 1.167 150 P CA 1.097 64.133 63.100 -0.107 0.000 0.770 150 P CB 0.038 31.673 31.700 -0.108 0.000 0.837 151 K N -0.606 119.642 120.400 -0.253 0.000 2.262 151 K HA 0.208 4.528 4.320 -0.001 0.000 0.200 151 K C 1.097 177.606 176.600 -0.152 0.000 1.049 151 K CA 0.072 56.122 56.287 -0.395 0.000 0.979 151 K CB -0.057 31.797 32.500 -1.075 0.000 0.773 151 K HN 0.063 nan 8.250 nan 0.000 0.474 152 A N 0.705 123.493 122.820 -0.053 0.000 2.351 152 A HA 0.120 4.439 4.320 -0.001 0.000 0.257 152 A C 0.090 177.687 177.584 0.021 0.000 1.087 152 A CA -0.197 51.860 52.037 0.034 0.000 0.798 152 A CB 0.103 19.157 19.000 0.089 0.000 1.033 152 A HN 0.275 nan 8.150 nan 0.000 0.488 153 H N -0.870 118.308 119.070 0.179 0.000 2.423 153 H HA 0.024 4.579 4.556 -0.001 0.000 0.297 153 H C -0.416 175.044 175.328 0.220 0.000 1.075 153 H CA 2.271 58.417 56.048 0.163 0.000 1.342 153 H CB 0.037 29.884 29.762 0.140 0.000 1.395 153 H HN 0.633 nan 8.280 nan 0.000 0.530 154 Y N 0.052 120.452 120.300 0.166 0.000 2.470 154 Y HA 0.396 4.946 4.550 -0.001 0.000 0.341 154 Y C -1.673 174.273 175.900 0.077 0.000 1.021 154 Y CA -1.352 56.814 58.100 0.110 0.000 1.025 154 Y CB 1.403 39.923 38.460 0.100 0.000 1.266 154 Y HN -0.306 nan 8.280 nan 0.000 0.448 155 V N 5.425 125.025 119.914 -0.525 0.000 2.370 155 V HA 0.338 4.458 4.120 -0.001 0.000 0.283 155 V C 0.050 175.673 176.094 -0.784 0.000 1.023 155 V CA -0.519 61.518 62.300 -0.438 0.000 0.857 155 V CB 1.509 33.189 31.823 -0.238 0.000 0.985 155 V HN 0.890 nan 8.190 nan 0.000 0.443 156 T N 2.764 117.047 114.554 -0.452 0.000 2.900 156 T HA 0.212 4.561 4.350 -0.001 0.000 0.307 156 T C 1.045 175.623 174.700 -0.203 0.000 1.065 156 T CA -0.293 61.618 62.100 -0.314 0.000 1.105 156 T CB 1.019 69.839 68.868 -0.079 0.000 0.979 156 T HN 0.475 nan 8.240 nan 0.000 0.544 157 R N 0.713 121.148 120.500 -0.108 0.000 2.119 157 R HA 0.282 4.622 4.340 -0.001 0.000 0.222 157 R C 0.615 176.924 176.300 0.015 0.000 1.088 157 R CA 0.594 56.687 56.100 -0.011 0.000 0.984 157 R CB -0.346 30.019 30.300 0.108 0.000 0.884 157 R HN 0.637 nan 8.270 nan 0.000 0.447 158 I N 1.697 122.271 120.570 0.008 0.000 2.396 158 I HA 0.131 4.300 4.170 -0.001 0.000 0.292 158 I C 0.348 176.473 176.117 0.013 0.000 0.999 158 I CA -0.687 60.634 61.300 0.036 0.000 1.310 158 I CB 1.085 39.123 38.000 0.063 0.000 1.404 158 I HN 0.031 nan 8.210 nan 0.000 0.496 159 K N 3.081 123.495 120.400 0.022 0.000 2.219 159 K HA 0.303 4.622 4.320 -0.001 0.000 0.258 159 K C 0.642 177.257 176.600 0.025 0.000 1.008 159 K CA -0.383 55.913 56.287 0.016 0.000 0.928 159 K CB 0.429 32.939 32.500 0.016 0.000 0.983 159 K HN 0.835 nan 8.250 nan 0.000 0.484 160 G N -0.221 108.593 108.800 0.023 0.000 2.305 160 G HA2 0.275 4.234 3.960 -0.001 0.000 0.243 160 G HA3 0.275 4.234 3.960 -0.001 0.000 0.243 160 G C 0.923 175.843 174.900 0.034 0.000 1.288 160 G CA 0.266 45.385 45.100 0.031 0.000 0.901 160 G HN 0.778 nan 8.290 nan 0.000 0.516 161 G N 2.096 110.923 108.800 0.046 0.000 2.179 161 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.260 161 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.260 161 G C 1.305 176.237 174.900 0.054 0.000 0.977 161 G CA 0.610 45.739 45.100 0.048 0.000 0.641 161 G HN 0.717 nan 8.290 nan 0.000 0.533 162 R N -0.036 120.496 120.500 0.053 0.000 2.397 162 R HA 0.439 4.779 4.340 -0.001 0.000 0.241 162 R C 1.626 177.970 176.300 0.073 0.000 0.914 162 R CA 0.877 57.012 56.100 0.058 0.000 1.071 162 R CB 0.366 30.697 30.300 0.050 0.000 1.116 162 R HN 1.417 nan 8.270 nan 0.000 0.524 163 G N -0.025 108.821 108.800 0.077 0.000 2.148 163 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.120 163 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.120 163 G C 0.824 175.761 174.900 0.061 0.000 1.034 163 G CA 0.106 45.260 45.100 0.090 0.000 0.710 163 G HN 0.297 nan 8.290 nan 0.000 0.495 164 A N -0.259 122.586 122.820 0.041 0.000 1.930 164 A HA 0.300 4.620 4.320 -0.001 0.000 0.217 164 A C 2.523 180.115 177.584 0.013 0.000 1.175 164 A CA 2.491 54.534 52.037 0.010 0.000 0.627 164 A CB -0.305 18.707 19.000 0.019 0.000 0.815 164 A HN 1.048 nan 8.150 nan 0.000 0.443 165 V N 0.185 120.122 119.914 0.038 0.000 2.307 165 V HA -0.239 3.881 4.120 -0.001 0.000 0.245 165 V C 2.650 178.769 176.094 0.041 0.000 1.045 165 V CA 2.302 64.625 62.300 0.039 0.000 1.024 165 V CB -0.836 31.017 31.823 0.049 0.000 0.651 165 V HN 0.658 nan 8.190 nan 0.000 0.449 166 R N 1.000 121.541 120.500 0.067 0.000 2.103 166 R HA -0.237 4.102 4.340 -0.001 0.000 0.242 166 R C 2.230 178.571 176.300 0.069 0.000 1.142 166 R CA 2.361 58.524 56.100 0.104 0.000 0.960 166 R CB -0.787 29.608 30.300 0.157 0.000 0.858 166 R HN 0.675 nan 8.270 nan 0.000 0.439 167 E N -0.651 119.516 120.200 -0.055 0.000 2.085 167 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 167 E C 1.692 178.188 176.600 -0.174 0.000 0.994 167 E CA 1.834 58.007 56.400 -0.378 0.000 0.801 167 E CB 0.008 29.309 29.700 -0.664 0.000 0.743 167 E HN 0.259 nan 8.360 nan 0.000 0.453 168 V N 0.403 120.282 119.914 -0.057 0.000 2.427 168 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 168 V C 2.533 178.621 176.094 -0.009 0.000 1.051 168 V CA 1.538 63.826 62.300 -0.019 0.000 1.048 168 V CB -0.403 31.437 31.823 0.028 0.000 0.666 168 V HN 0.546 nan 8.190 nan 0.000 0.456 169 C N 0.157 119.468 119.300 0.018 0.000 2.429 169 C HA -0.151 4.309 4.460 -0.001 0.000 0.277 169 C C 2.524 177.542 174.990 0.047 0.000 1.262 169 C CA 0.809 59.845 59.018 0.031 0.000 1.733 169 C CB -1.020 26.748 27.740 0.046 0.000 2.010 169 C HN 0.587 nan 8.230 nan 0.000 0.483 170 D N 0.614 121.066 120.400 0.086 0.000 2.117 170 D HA -0.101 4.538 4.640 -0.001 0.000 0.197 170 D C 1.936 178.286 176.300 0.084 0.000 0.987 170 D CA 0.880 54.960 54.000 0.132 0.000 0.829 170 D CB -0.558 40.408 40.800 0.275 0.000 0.961 170 D HN 0.359 nan 8.370 nan 0.000 0.460 171 L N 0.819 122.059 121.223 0.029 0.000 2.017 171 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 171 L C 2.160 179.007 176.870 -0.039 0.000 1.073 171 L CA 1.344 56.161 54.840 -0.037 0.000 0.745 171 L CB -0.460 41.496 42.059 -0.171 0.000 0.894 171 L HN -0.028 nan 8.230 nan 0.000 0.432 172 I N -1.001 119.550 120.570 -0.032 0.000 2.179 172 I HA -0.338 3.832 4.170 -0.001 0.000 0.242 172 I C 2.377 178.489 176.117 -0.008 0.000 1.088 172 I CA 1.478 62.764 61.300 -0.024 0.000 1.357 172 I CB -0.330 37.661 38.000 -0.014 0.000 1.051 172 I HN 0.275 nan 8.210 nan 0.000 0.409 173 L N -0.260 120.968 121.223 0.008 0.000 2.056 173 L HA -0.219 4.120 4.340 -0.001 0.000 0.207 173 L C 2.554 179.434 176.870 0.016 0.000 1.078 173 L CA 0.866 55.715 54.840 0.014 0.000 0.749 173 L CB -0.559 41.515 42.059 0.026 0.000 0.901 173 L HN 0.280 nan 8.230 nan 0.000 0.433 174 L N 0.447 121.684 121.223 0.024 0.000 2.017 174 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 174 L C 2.621 179.496 176.870 0.007 0.000 1.073 174 L CA 2.087 56.941 54.840 0.024 0.000 0.745 174 L CB -0.768 41.312 42.059 0.036 0.000 0.894 174 L HN 0.144 nan 8.230 nan 0.000 0.432 175 A N -1.268 121.548 122.820 -0.007 0.000 2.019 175 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 175 A C 2.019 179.595 177.584 -0.013 0.000 1.164 175 A CA 1.765 53.792 52.037 -0.017 0.000 0.644 175 A CB -0.493 18.486 19.000 -0.035 0.000 0.805 175 A HN 0.728 nan 8.150 nan 0.000 0.449 176 Q N -0.711 119.085 119.800 -0.008 0.000 2.220 176 Q HA 0.101 4.441 4.340 -0.001 0.000 0.205 176 Q C -0.765 175.234 176.000 -0.001 0.000 0.865 176 Q CA 0.014 55.813 55.803 -0.006 0.000 0.960 176 Q CB 0.470 29.204 28.738 -0.007 0.000 1.097 176 Q HN 0.514 nan 8.270 nan 0.000 0.493 177 D N 0.921 121.323 120.400 0.003 0.000 2.772 177 D HA -0.181 4.459 4.640 -0.001 0.000 0.233 177 D C -0.007 176.298 176.300 0.008 0.000 1.143 177 D CA 1.119 55.122 54.000 0.006 0.000 0.700 177 D CB -0.759 40.044 40.800 0.004 0.000 1.076 177 D HN 0.392 nan 8.370 nan 0.000 0.430 178 K N -0.565 119.840 120.400 0.009 0.000 2.447 178 K HA 0.153 4.472 4.320 -0.001 0.000 0.205 178 K C 1.610 178.221 176.600 0.018 0.000 1.059 178 K CA -0.463 55.830 56.287 0.009 0.000 1.065 178 K CB 0.744 33.246 32.500 0.003 0.000 0.885 178 K HN -0.023 nan 8.250 nan 0.000 0.545 179 L N 2.031 123.270 121.223 0.026 0.000 2.044 179 L HA -0.074 4.266 4.340 -0.001 0.000 0.205 179 L C 1.793 178.691 176.870 0.046 0.000 1.075 179 L CA 1.980 56.845 54.840 0.042 0.000 0.747 179 L CB -0.057 42.033 42.059 0.050 0.000 0.903 179 L HN 0.129 nan 8.230 nan 0.000 0.435 180 E N -0.706 119.515 120.200 0.035 0.000 2.077 180 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 180 E C 1.935 178.556 176.600 0.035 0.000 0.989 180 E CA 1.081 57.502 56.400 0.035 0.000 0.800 180 E CB -0.501 29.214 29.700 0.025 0.000 0.746 180 E HN 0.645 nan 8.360 nan 0.000 0.452 181 G N 0.997 109.812 108.800 0.025 0.000 2.650 181 G HA2 0.108 4.067 3.960 -0.001 0.000 0.214 181 G HA3 0.108 4.067 3.960 -0.001 0.000 0.214 181 G C 0.560 175.470 174.900 0.017 0.000 1.136 181 G CA 0.283 45.395 45.100 0.019 0.000 0.789 181 G HN 0.289 nan 8.290 nan 0.000 0.536 182 A N -0.013 122.820 122.820 0.020 0.000 2.531 182 A HA 0.506 4.826 4.320 -0.001 0.000 0.236 182 A C 0.394 177.974 177.584 -0.007 0.000 1.062 182 A CA 0.676 52.712 52.037 -0.001 0.000 0.760 182 A CB 0.263 19.266 19.000 0.005 0.000 0.995 182 A HN 0.214 nan 8.150 nan 0.000 0.501 183 T N 0.762 115.273 114.554 -0.071 0.000 2.886 183 T HA 0.699 5.049 4.350 -0.001 0.000 0.292 183 T C -0.037 174.502 174.700 -0.269 0.000 1.012 183 T CA 0.314 62.359 62.100 -0.091 0.000 0.982 183 T CB 1.261 70.108 68.868 -0.034 0.000 1.018 183 T HN 1.668 nan 8.240 nan 0.000 0.451 184 G N 2.520 111.061 108.800 -0.431 0.000 2.645 184 G HA2 0.674 4.633 3.960 -0.001 0.000 0.292 184 G HA3 0.674 4.633 3.960 -0.001 0.000 0.292 184 G C -2.116 172.659 174.900 -0.208 0.000 1.415 184 G CA -0.738 43.993 45.100 -0.614 0.000 0.785 184 G HN 0.812 nan 8.290 nan 0.000 0.483 185 L N 0.571 121.766 121.223 -0.048 0.000 2.385 185 L HA 0.420 4.759 4.340 -0.001 0.000 0.273 185 L C 0.135 177.171 176.870 0.276 0.000 0.990 185 L CA -0.872 54.074 54.840 0.176 0.000 0.821 185 L CB 2.408 44.507 42.059 0.067 0.000 1.279 185 L HN 0.436 nan 8.230 nan 0.000 0.412 186 S N 4.916 120.790 115.700 0.290 0.000 3.455 186 S HA 0.350 4.819 4.470 -0.001 0.000 0.288 186 S C 0.026 174.690 174.600 0.107 0.000 1.231 186 S CA -0.212 58.100 58.200 0.186 0.000 1.031 186 S CB -0.907 62.337 63.200 0.072 0.000 1.570 186 S HN 0.433 nan 8.310 nan 0.000 0.519 187 I N 0.000 120.629 120.570 0.098 0.000 2.984 187 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 187 I CA 0.000 61.334 61.300 0.056 0.000 1.566 187 I CB 0.000 38.019 38.000 0.032 0.000 1.214 187 I HN 0.000 nan 8.210 nan 0.000 0.494