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 3ktm_1_G DATA FIRST_RESID 28 DATA SEQUENCE LLAEPQIAMF cGRLNMHMNV QNGKWDSDPS GTKTcIDTKE GILQYcQEVY DATA SEQUENCE PELQITNVVE ANQPVTIQNW cKRGRKQcKT HPHFVIPYRc LVGEFVSDAL DATA SEQUENCE LVPDKcKFLH QERMDVcETH LHWHTVAKET cSEKSTNLHD YGMLLPcGID DATA SEQUENCE KFRGVEFVcc PLAIEGRKLA AALE 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 28 L HA 0.000 nan 4.340 nan 0.000 0.249 28 L C 0.000 176.822 176.870 -0.080 0.000 1.165 28 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 28 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 29 L N 1.368 122.545 121.223 -0.076 0.000 2.783 29 L HA 0.634 4.974 4.340 0.000 0.000 0.236 29 L C 0.663 177.477 176.870 -0.092 0.000 1.225 29 L CA 0.255 55.051 54.840 -0.074 0.000 1.026 29 L CB -0.385 41.638 42.059 -0.060 0.000 1.314 29 L HN 0.573 nan 8.230 nan 0.000 0.489 30 A N -0.473 122.279 122.820 -0.113 0.000 2.586 30 A HA 0.299 4.619 4.320 0.000 0.000 0.298 30 A C -0.569 176.915 177.584 -0.166 0.000 1.013 30 A CA -0.685 51.268 52.037 -0.140 0.000 0.707 30 A CB 0.811 19.712 19.000 -0.166 0.000 1.276 30 A HN 0.136 nan 8.150 nan 0.000 0.414 31 E N 2.975 123.076 120.200 -0.166 0.000 2.316 31 E HA 0.369 4.719 4.350 0.000 0.000 0.275 31 E C -2.083 174.384 176.600 -0.221 0.000 1.029 31 E CA -1.744 54.550 56.400 -0.176 0.000 0.871 31 E CB 0.723 30.343 29.700 -0.132 0.000 1.022 31 E HN 0.428 nan 8.360 nan 0.000 0.418 32 P HA -0.029 nan 4.420 nan 0.000 0.271 32 P C -1.174 176.063 177.300 -0.106 0.000 1.216 32 P CA 0.301 63.114 63.100 -0.478 0.000 0.771 32 P CB 0.737 31.713 31.700 -1.207 0.000 0.864 33 Q N 2.225 122.113 119.800 0.147 0.000 2.633 33 Q HA 0.622 4.962 4.340 0.000 0.000 0.289 33 Q C -1.540 174.737 176.000 0.462 0.000 0.940 33 Q CA -1.089 54.879 55.803 0.275 0.000 0.785 33 Q CB 1.384 30.233 28.738 0.184 0.000 1.467 33 Q HN 0.386 nan 8.270 nan 0.000 0.401 34 I N -1.576 119.303 120.570 0.513 0.000 2.689 34 I HA 0.964 5.134 4.170 0.000 0.000 0.299 34 I C -1.369 175.073 176.117 0.541 0.000 1.059 34 I CA -0.651 60.992 61.300 0.572 0.000 1.055 34 I CB 2.327 40.642 38.000 0.524 0.000 1.243 34 I HN 0.831 nan 8.210 nan 0.000 0.425 35 A N 6.675 129.764 122.820 0.448 0.000 2.414 35 A HA 0.948 5.268 4.320 0.000 0.000 0.306 35 A C -0.761 177.030 177.584 0.346 0.000 1.054 35 A CA -0.750 51.456 52.037 0.281 0.000 0.724 35 A CB 1.418 20.344 19.000 -0.124 0.000 1.267 35 A HN 0.821 nan 8.150 nan 0.000 0.418 36 M N 1.063 120.909 119.600 0.411 0.000 2.644 36 M HA 0.649 5.129 4.480 0.000 0.000 0.304 36 M C -1.458 175.020 176.300 0.297 0.000 1.215 36 M CA -0.323 55.223 55.300 0.410 0.000 0.871 36 M CB 2.446 35.150 32.600 0.173 0.000 1.740 36 M HN 0.668 nan 8.290 nan 0.000 0.464 37 F N 1.419 121.309 119.950 -0.100 0.000 3.164 37 F HA 0.425 4.952 4.527 0.000 0.000 0.375 37 F C -0.824 174.766 175.800 -0.349 0.000 1.257 37 F CA -0.850 56.817 58.000 -0.555 0.000 1.171 37 F CB 0.713 38.766 39.000 -1.578 0.000 1.588 37 F HN 0.623 nan 8.300 nan 0.000 0.604 38 c N 3.942 122.291 118.600 -0.419 0.000 2.334 38 c HA 0.388 4.958 4.570 0.000 0.000 0.395 38 c C 1.575 175.560 174.090 -0.176 0.000 1.507 38 c CA 1.830 58.005 56.329 -0.256 0.000 1.494 38 c CB -0.556 41.790 42.510 -0.273 0.000 2.509 38 c HN 1.282 nan 8.230 nan 0.000 0.599 39 G N 3.252 112.032 108.800 -0.033 0.000 2.238 39 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 39 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 39 G C 0.051 175.004 174.900 0.089 0.000 0.996 39 G CA -0.174 44.943 45.100 0.029 0.000 0.632 39 G HN 0.621 nan 8.290 nan 0.000 0.503 40 R N -0.377 120.207 120.500 0.140 0.000 2.919 40 R HA 0.719 5.059 4.340 0.000 0.000 0.260 40 R C 0.143 176.593 176.300 0.249 0.000 1.067 40 R CA -0.907 55.318 56.100 0.208 0.000 1.003 40 R CB 0.713 31.166 30.300 0.254 0.000 1.192 40 R HN 0.211 nan 8.270 nan 0.000 0.488 41 L N 2.189 123.569 121.223 0.260 0.000 2.397 41 L HA 0.188 4.528 4.340 0.000 0.000 0.271 41 L C 0.485 177.501 176.870 0.243 0.000 1.148 41 L CA -0.573 54.383 54.840 0.193 0.000 0.825 41 L CB 0.289 42.434 42.059 0.143 0.000 1.117 41 L HN 0.320 nan 8.230 nan 0.000 0.456 42 N N 3.102 121.888 118.700 0.144 0.000 2.395 42 N HA 0.122 4.862 4.740 0.000 0.000 0.246 42 N C -0.331 175.270 175.510 0.152 0.000 1.246 42 N CA 0.368 53.500 53.050 0.137 0.000 0.879 42 N CB 0.580 38.993 38.487 -0.124 0.000 1.098 42 N HN 0.416 nan 8.380 nan 0.000 0.444 43 M N 1.539 121.183 119.600 0.074 0.000 2.644 43 M HA 0.297 4.777 4.480 0.000 0.000 0.316 43 M C 0.033 176.594 176.300 0.434 0.000 1.200 43 M CA -0.504 54.825 55.300 0.048 0.000 0.944 43 M CB 1.834 34.154 32.600 -0.467 0.000 1.691 43 M HN 0.647 nan 8.290 nan 0.000 0.471 44 H N 0.747 120.037 119.070 0.366 0.000 2.996 44 H HA 0.436 4.992 4.556 0.000 0.000 0.368 44 H C -1.673 173.746 175.328 0.152 0.000 1.185 44 H CA -1.038 55.212 56.048 0.336 0.000 1.160 44 H CB 1.187 30.998 29.762 0.082 0.000 1.820 44 H HN 0.626 nan 8.280 nan 0.000 0.547 45 M N 2.931 122.464 119.600 -0.111 0.000 2.246 45 M HA 0.113 4.593 4.480 0.000 0.000 0.350 45 M C -0.089 176.124 176.300 -0.146 0.000 1.406 45 M CA 0.025 55.034 55.300 -0.486 0.000 1.089 45 M CB -0.147 32.138 32.600 -0.526 0.000 1.782 45 M HN 0.639 nan 8.290 nan 0.000 0.457 46 N N 4.822 123.369 118.700 -0.256 0.000 2.399 46 N HA 0.062 4.802 4.740 0.000 0.000 0.259 46 N C 0.727 176.190 175.510 -0.078 0.000 1.160 46 N CA -0.027 52.963 53.050 -0.099 0.000 0.946 46 N CB 0.623 39.030 38.487 -0.132 0.000 1.156 46 N HN 0.712 nan 8.380 nan 0.000 0.489 47 V N 1.663 121.578 119.914 0.002 0.000 3.241 47 V HA -0.136 3.984 4.120 0.000 0.000 0.269 47 V C 1.608 177.664 176.094 -0.063 0.000 1.151 47 V CA 1.131 63.387 62.300 -0.073 0.000 1.158 47 V CB -0.521 31.237 31.823 -0.108 0.000 0.764 47 V HN 0.564 nan 8.190 nan 0.000 0.508 48 Q N 1.683 121.459 119.800 -0.040 0.000 2.159 48 Q HA -0.012 4.328 4.340 0.000 0.000 0.194 48 Q C 2.338 178.308 176.000 -0.050 0.000 0.968 48 Q CA 1.374 57.155 55.803 -0.038 0.000 0.837 48 Q CB -0.328 28.399 28.738 -0.018 0.000 0.920 48 Q HN 0.848 nan 8.270 nan 0.000 0.485 49 N N -0.296 118.370 118.700 -0.057 0.000 2.278 49 N HA -0.044 4.696 4.740 0.000 0.000 0.181 49 N C 1.202 176.662 175.510 -0.082 0.000 1.023 49 N CA 1.733 54.747 53.050 -0.060 0.000 0.862 49 N CB 0.545 39.001 38.487 -0.052 0.000 1.003 49 N HN 0.321 nan 8.380 nan 0.000 0.431 50 G N 0.332 109.058 108.800 -0.123 0.000 2.164 50 G HA2 -0.130 3.830 3.960 0.000 0.000 0.154 50 G HA3 -0.130 3.830 3.960 0.000 0.000 0.154 50 G C -0.347 174.421 174.900 -0.220 0.000 1.014 50 G CA -0.215 44.786 45.100 -0.165 0.000 0.683 50 G HN 0.449 nan 8.290 nan 0.000 0.500 51 K N -0.873 119.405 120.400 -0.205 0.000 2.238 51 K HA 0.587 4.907 4.320 0.000 0.000 0.239 51 K C -0.619 175.812 176.600 -0.281 0.000 0.987 51 K CA -1.033 55.140 56.287 -0.189 0.000 0.857 51 K CB 1.310 33.776 32.500 -0.056 0.000 1.154 51 K HN 0.094 nan 8.250 nan 0.000 0.439 52 W N 1.500 122.726 121.300 -0.124 0.000 2.287 52 W HA 0.161 4.821 4.660 0.000 0.000 0.313 52 W C -0.081 176.286 176.519 -0.253 0.000 1.267 52 W CA -0.043 57.181 57.345 -0.202 0.000 1.201 52 W CB 0.615 29.951 29.460 -0.207 0.000 1.196 52 W HN 0.354 nan 8.180 nan 0.000 0.536 53 D N 0.867 121.166 120.400 -0.168 0.000 2.414 53 D HA 0.347 4.987 4.640 0.000 0.000 0.241 53 D C -0.614 175.610 176.300 -0.127 0.000 1.008 53 D CA -0.738 53.142 54.000 -0.201 0.000 1.001 53 D CB 1.948 42.563 40.800 -0.308 0.000 1.277 53 D HN 0.133 nan 8.370 nan 0.000 0.538 54 S N -0.513 115.186 115.700 -0.002 0.000 2.687 54 S HA 0.184 4.654 4.470 0.000 0.000 0.283 54 S C -0.558 174.172 174.600 0.218 0.000 1.170 54 S CA -0.635 57.610 58.200 0.074 0.000 1.008 54 S CB 0.987 64.208 63.200 0.036 0.000 1.026 54 S HN 0.397 nan 8.310 nan 0.000 0.541 55 D N 2.295 122.829 120.400 0.224 0.000 2.662 55 D HA 0.055 4.695 4.640 0.000 0.000 0.233 55 D C -1.523 174.855 176.300 0.129 0.000 1.129 55 D CA -0.775 53.358 54.000 0.221 0.000 0.851 55 D CB 0.798 41.728 40.800 0.217 0.000 1.152 55 D HN 0.180 nan 8.370 nan 0.000 0.507 56 P HA -0.207 nan 4.420 nan 0.000 0.217 56 P C 1.040 178.357 177.300 0.028 0.000 1.151 56 P CA 1.685 64.800 63.100 0.025 0.000 0.849 56 P CB 0.037 31.697 31.700 -0.065 0.000 0.787 57 S N -2.594 113.126 115.700 0.033 0.000 2.524 57 S HA 0.255 4.726 4.470 0.000 0.000 0.216 57 S C 1.618 176.246 174.600 0.046 0.000 0.987 57 S CA 0.418 58.638 58.200 0.033 0.000 0.909 57 S CB -1.058 62.161 63.200 0.031 0.000 0.781 57 S HN 0.299 nan 8.310 nan 0.000 0.521 58 G N 1.175 110.014 108.800 0.064 0.000 2.176 58 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 58 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 58 G C 0.557 175.494 174.900 0.061 0.000 1.024 58 G CA 0.929 46.068 45.100 0.064 0.000 0.755 58 G HN 1.099 nan 8.290 nan 0.000 0.507 59 T N -3.856 110.737 114.554 0.065 0.000 2.992 59 T HA 0.331 4.681 4.350 0.000 0.000 0.255 59 T C 0.679 175.407 174.700 0.048 0.000 0.938 59 T CA 0.069 62.201 62.100 0.052 0.000 0.895 59 T CB 0.649 69.542 68.868 0.043 0.000 1.221 59 T HN 0.221 nan 8.240 nan 0.000 0.512 60 K N 3.281 123.720 120.400 0.065 0.000 2.339 60 K HA 0.525 4.845 4.320 0.000 0.000 0.286 60 K C -0.131 176.440 176.600 -0.047 0.000 1.050 60 K CA 0.114 56.408 56.287 0.013 0.000 0.956 60 K CB 1.033 33.575 32.500 0.070 0.000 0.990 60 K HN 0.261 nan 8.250 nan 0.000 0.475 61 T N 0.546 115.059 114.554 -0.069 0.000 2.889 61 T HA 0.183 4.533 4.350 0.000 0.000 0.278 61 T C 0.299 174.931 174.700 -0.114 0.000 0.995 61 T CA -0.770 61.299 62.100 -0.051 0.000 0.966 61 T CB 0.748 69.606 68.868 -0.016 0.000 1.237 61 T HN 0.808 nan 8.240 nan 0.000 0.591 62 c N 1.975 120.536 118.600 -0.066 0.000 2.502 62 c HA 0.302 4.872 4.570 0.000 0.000 0.404 62 c C 0.241 174.264 174.090 -0.111 0.000 1.409 62 c CA -1.139 55.140 56.329 -0.083 0.000 1.648 62 c CB -1.738 40.730 42.510 -0.070 0.000 2.571 62 c HN 0.513 nan 8.230 nan 0.000 0.601 63 I N 5.040 125.531 120.570 -0.131 0.000 2.437 63 I HA 0.345 4.515 4.170 0.000 0.000 0.298 63 I C 0.892 176.951 176.117 -0.097 0.000 0.984 63 I CA -0.319 60.908 61.300 -0.122 0.000 1.214 63 I CB 1.458 39.368 38.000 -0.150 0.000 1.365 63 I HN 0.870 nan 8.210 nan 0.000 0.469 64 D N 1.586 121.942 120.400 -0.073 0.000 2.431 64 D HA 0.007 4.647 4.640 0.000 0.000 0.213 64 D C 0.284 176.557 176.300 -0.044 0.000 1.130 64 D CA 0.050 54.019 54.000 -0.052 0.000 0.834 64 D CB 0.494 41.271 40.800 -0.039 0.000 0.985 64 D HN 0.564 nan 8.370 nan 0.000 0.504 65 T N -2.255 112.263 114.554 -0.059 0.000 2.876 65 T HA 0.424 4.774 4.350 0.000 0.000 0.289 65 T C 0.711 175.371 174.700 -0.066 0.000 1.014 65 T CA -0.720 61.355 62.100 -0.042 0.000 0.986 65 T CB 2.767 71.619 68.868 -0.026 0.000 1.021 65 T HN -0.389 nan 8.240 nan 0.000 0.458 66 K N 1.260 121.636 120.400 -0.039 0.000 2.103 66 K HA -0.044 4.276 4.320 0.000 0.000 0.207 66 K C 2.061 178.645 176.600 -0.027 0.000 1.048 66 K CA 1.543 57.806 56.287 -0.040 0.000 0.930 66 K CB -0.248 32.268 32.500 0.026 0.000 0.716 66 K HN 0.800 nan 8.250 nan 0.000 0.444 67 E N -0.845 119.348 120.200 -0.013 0.000 2.106 67 E HA -0.098 4.252 4.350 0.000 0.000 0.192 67 E C 2.077 178.676 176.600 -0.001 0.000 0.984 67 E CA 1.089 57.488 56.400 -0.002 0.000 0.806 67 E CB -0.166 29.534 29.700 -0.001 0.000 0.750 67 E HN 0.465 nan 8.360 nan 0.000 0.458 68 G N 1.338 110.128 108.800 -0.016 0.000 2.402 68 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 68 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 68 G C 1.608 176.509 174.900 0.003 0.000 1.162 68 G CA 0.377 45.472 45.100 -0.009 0.000 0.777 68 G HN 0.099 nan 8.290 nan 0.000 0.539 69 I N 0.301 120.838 120.570 -0.056 0.000 2.252 69 I HA -0.108 4.062 4.170 0.000 0.000 0.245 69 I C 2.550 178.694 176.117 0.044 0.000 1.102 69 I CA 0.581 61.843 61.300 -0.064 0.000 1.385 69 I CB -0.243 37.571 38.000 -0.310 0.000 1.064 69 I HN 0.182 nan 8.210 nan 0.000 0.414 70 L N 0.719 121.961 121.223 0.031 0.000 2.079 70 L HA -0.244 4.096 4.340 0.000 0.000 0.210 70 L C 2.398 179.309 176.870 0.069 0.000 1.081 70 L CA 1.855 56.735 54.840 0.066 0.000 0.752 70 L CB -0.960 41.132 42.059 0.054 0.000 0.896 70 L HN 0.254 nan 8.230 nan 0.000 0.433 71 Q N -1.841 117.996 119.800 0.061 0.000 2.050 71 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 71 Q C 2.262 178.301 176.000 0.065 0.000 0.980 71 Q CA 2.017 57.853 55.803 0.055 0.000 0.840 71 Q CB -0.387 28.383 28.738 0.052 0.000 0.898 71 Q HN 0.643 nan 8.270 nan 0.000 0.424 72 Y N 0.257 120.543 120.300 -0.023 0.000 2.165 72 Y HA -0.323 4.227 4.550 0.000 0.000 0.286 72 Y C 2.342 178.216 175.900 -0.043 0.000 1.155 72 Y CA 1.281 59.358 58.100 -0.040 0.000 1.164 72 Y CB -0.638 37.803 38.460 -0.032 0.000 0.978 72 Y HN 0.245 nan 8.280 nan 0.000 0.513 73 c N 0.404 119.030 118.600 0.044 0.000 2.393 73 c HA -0.284 4.286 4.570 0.000 0.000 0.276 73 c C 2.687 176.776 174.090 -0.001 0.000 1.215 73 c CA 1.822 58.187 56.329 0.061 0.000 1.743 73 c CB -1.185 41.433 42.510 0.180 0.000 2.044 73 c HN 0.636 nan 8.230 nan 0.000 0.464 74 Q N 0.007 119.812 119.800 0.008 0.000 2.124 74 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 74 Q C 2.139 178.087 176.000 -0.087 0.000 0.977 74 Q CA 1.502 57.305 55.803 -0.001 0.000 0.850 74 Q CB -0.314 28.430 28.738 0.010 0.000 0.901 74 Q HN 0.742 nan 8.270 nan 0.000 0.429 75 E N 0.763 120.858 120.200 -0.175 0.000 2.047 75 E HA -0.152 4.198 4.350 0.000 0.000 0.191 75 E C 2.072 178.453 176.600 -0.365 0.000 0.987 75 E CA 1.479 57.739 56.400 -0.232 0.000 0.799 75 E CB 0.164 29.726 29.700 -0.230 0.000 0.752 75 E HN 0.328 nan 8.360 nan 0.000 0.449 76 V N -1.255 118.285 119.914 -0.625 0.000 2.809 76 V HA -0.098 4.022 4.120 0.000 0.000 0.256 76 V C 0.484 176.124 176.094 -0.756 0.000 1.080 76 V CA 0.938 62.731 62.300 -0.845 0.000 1.102 76 V CB -0.628 30.398 31.823 -1.329 0.000 0.705 76 V HN 0.181 nan 8.190 nan 0.000 0.475 77 Y N 1.636 121.826 120.300 -0.183 0.000 2.553 77 Y HA 0.489 5.039 4.550 0.000 0.000 0.369 77 Y C -1.450 174.403 175.900 -0.077 0.000 0.964 77 Y CA -3.117 54.922 58.100 -0.101 0.000 1.156 77 Y CB 0.440 38.861 38.460 -0.065 0.000 1.218 77 Y HN 0.170 nan 8.280 nan 0.000 0.630 78 P HA -0.205 nan 4.420 nan 0.000 0.218 78 P C 0.266 177.580 177.300 0.024 0.000 1.146 78 P CA 1.604 64.705 63.100 0.003 0.000 0.813 78 P CB 0.452 32.135 31.700 -0.028 0.000 0.778 79 E N -0.742 119.483 120.200 0.041 0.000 2.502 79 E HA 0.110 4.460 4.350 0.000 0.000 0.194 79 E C 0.787 177.401 176.600 0.023 0.000 1.062 79 E CA 0.276 56.692 56.400 0.027 0.000 0.867 79 E CB -0.531 29.184 29.700 0.025 0.000 0.888 79 E HN 0.321 nan 8.360 nan 0.000 0.510 80 L N 0.745 121.991 121.223 0.039 0.000 2.333 80 L HA 0.337 4.677 4.340 0.000 0.000 0.269 80 L C 0.134 177.017 176.870 0.021 0.000 1.010 80 L CA -0.939 53.909 54.840 0.013 0.000 0.818 80 L CB 1.906 43.953 42.059 -0.020 0.000 1.306 80 L HN -0.049 nan 8.230 nan 0.000 0.430 81 Q N 2.524 122.329 119.800 0.008 0.000 2.835 81 Q HA 0.251 4.591 4.340 0.000 0.000 0.235 81 Q C -0.902 175.113 176.000 0.026 0.000 1.313 81 Q CA -0.818 54.995 55.803 0.017 0.000 1.053 81 Q CB 0.251 28.996 28.738 0.012 0.000 1.443 81 Q HN 0.401 nan 8.270 nan 0.000 0.576 82 I N 2.531 123.126 120.570 0.041 0.000 2.517 82 I HA -0.064 4.106 4.170 0.000 0.000 0.285 82 I C 1.511 177.665 176.117 0.062 0.000 1.106 82 I CA 0.776 62.110 61.300 0.058 0.000 1.402 82 I CB 1.371 39.425 38.000 0.090 0.000 1.399 82 I HN 0.467 nan 8.210 nan 0.000 0.535 83 T N 1.568 116.167 114.554 0.074 0.000 3.010 83 T HA 0.327 4.677 4.350 0.000 0.000 0.257 83 T C 0.618 175.375 174.700 0.096 0.000 1.020 83 T CA -0.206 61.941 62.100 0.078 0.000 0.938 83 T CB 0.035 68.953 68.868 0.083 0.000 1.049 83 T HN 0.509 nan 8.240 nan 0.000 0.522 84 N N 0.067 118.842 118.700 0.125 0.000 3.356 84 N HA 0.423 5.163 4.740 0.000 0.000 0.246 84 N C -2.092 173.530 175.510 0.188 0.000 1.480 84 N CA 0.040 53.178 53.050 0.146 0.000 0.877 84 N CB 1.697 40.294 38.487 0.184 0.000 1.431 84 N HN 0.342 nan 8.380 nan 0.000 0.500 85 V N -2.005 118.046 119.914 0.229 0.000 3.114 85 V HA 0.940 5.061 4.120 0.000 0.000 0.308 85 V C -1.116 175.209 176.094 0.383 0.000 1.168 85 V CA -0.698 61.770 62.300 0.280 0.000 1.015 85 V CB 1.493 33.467 31.823 0.252 0.000 1.050 85 V HN 0.490 nan 8.190 nan 0.000 0.433 86 V N 1.037 121.165 119.914 0.357 0.000 3.000 86 V HA 0.626 4.746 4.120 0.000 0.000 0.300 86 V C -0.621 175.494 176.094 0.036 0.000 1.251 86 V CA -0.236 62.236 62.300 0.287 0.000 0.972 86 V CB 2.256 34.214 31.823 0.225 0.000 1.065 86 V HN 1.189 nan 8.190 nan 0.000 0.431 87 E N 3.272 123.324 120.200 -0.247 0.000 2.404 87 E HA 0.591 4.941 4.350 0.000 0.000 0.261 87 E C 0.374 176.654 176.600 -0.533 0.000 1.074 87 E CA 0.615 56.662 56.400 -0.589 0.000 0.917 87 E CB 1.033 30.324 29.700 -0.682 0.000 0.965 87 E HN 1.046 nan 8.360 nan 0.000 0.433 88 A N 2.245 124.853 122.820 -0.354 0.000 2.351 88 A HA 0.129 4.449 4.320 0.000 0.000 0.257 88 A C 0.465 177.927 177.584 -0.204 0.000 1.087 88 A CA -0.519 51.385 52.037 -0.222 0.000 0.798 88 A CB 0.290 19.220 19.000 -0.117 0.000 1.033 88 A HN 0.635 nan 8.150 nan 0.000 0.488 89 N N -0.076 118.525 118.700 -0.165 0.000 2.459 89 N HA -0.026 4.714 4.740 0.000 0.000 0.181 89 N C 0.088 175.567 175.510 -0.053 0.000 1.046 89 N CA 1.029 54.014 53.050 -0.109 0.000 0.904 89 N CB -0.028 38.210 38.487 -0.415 0.000 0.964 89 N HN 0.821 nan 8.380 nan 0.000 0.444 90 Q N -0.196 119.555 119.800 -0.082 0.000 2.359 90 Q HA 0.529 4.869 4.340 0.000 0.000 0.274 90 Q C -3.040 172.872 176.000 -0.148 0.000 1.074 90 Q CA -1.945 53.814 55.803 -0.072 0.000 0.810 90 Q CB 2.391 31.104 28.738 -0.042 0.000 1.342 90 Q HN -0.114 nan 8.270 nan 0.000 0.427 91 P HA 0.108 nan 4.420 nan 0.000 0.272 91 P C -0.930 175.954 177.300 -0.692 0.000 1.223 91 P CA -0.316 62.440 63.100 -0.575 0.000 0.784 91 P CB 1.349 32.516 31.700 -0.888 0.000 0.923 92 V N 0.911 120.500 119.914 -0.541 0.000 3.001 92 V HA 0.478 4.598 4.120 0.000 0.000 0.314 92 V C -0.607 175.495 176.094 0.014 0.000 1.099 92 V CA -0.571 61.639 62.300 -0.150 0.000 0.989 92 V CB 2.343 34.214 31.823 0.080 0.000 1.040 92 V HN 0.645 nan 8.190 nan 0.000 0.434 93 T N 6.033 120.806 114.554 0.366 0.000 2.767 93 T HA 0.646 4.996 4.350 0.000 0.000 0.284 93 T C -0.640 174.162 174.700 0.169 0.000 0.973 93 T CA -0.163 62.196 62.100 0.431 0.000 0.996 93 T CB -0.054 69.049 68.868 0.393 0.000 0.927 93 T HN 0.496 nan 8.240 nan 0.000 0.456 94 I N 4.493 125.154 120.570 0.152 0.000 2.509 94 I HA 0.418 4.589 4.170 0.000 0.000 0.293 94 I C -0.028 176.218 176.117 0.215 0.000 1.020 94 I CA -0.868 60.433 61.300 0.003 0.000 1.088 94 I CB 2.206 40.007 38.000 -0.332 0.000 1.267 94 I HN 0.526 nan 8.210 nan 0.000 0.430 95 Q N 4.415 124.256 119.800 0.069 0.000 2.416 95 Q HA 0.489 4.829 4.340 0.000 0.000 0.279 95 Q C -0.635 175.399 176.000 0.056 0.000 1.101 95 Q CA -0.976 54.902 55.803 0.125 0.000 0.830 95 Q CB 1.671 30.454 28.738 0.077 0.000 1.402 95 Q HN 0.560 nan 8.270 nan 0.000 0.445 96 N N -0.366 118.412 118.700 0.130 0.000 2.816 96 N HA -0.143 4.597 4.740 0.000 0.000 0.247 96 N C -1.773 173.785 175.510 0.079 0.000 1.100 96 N CA 0.546 53.648 53.050 0.087 0.000 0.687 96 N CB -1.244 37.258 38.487 0.026 0.000 1.003 96 N HN 0.515 nan 8.380 nan 0.000 0.554 97 W N 0.730 122.023 121.300 -0.011 0.000 2.266 97 W HA 0.309 4.969 4.660 0.000 0.000 0.317 97 W C 1.055 177.576 176.519 0.004 0.000 1.310 97 W CA -0.234 57.101 57.345 -0.017 0.000 1.207 97 W CB 0.586 29.998 29.460 -0.080 0.000 1.199 97 W HN 0.097 nan 8.180 nan 0.000 0.544 98 c N 3.351 122.077 118.600 0.210 0.000 2.362 98 c HA 0.526 5.096 4.570 0.000 0.000 0.363 98 c C 0.381 174.568 174.090 0.162 0.000 1.220 98 c CA -1.077 55.342 56.329 0.149 0.000 2.379 98 c CB 0.981 43.550 42.510 0.100 0.000 2.351 98 c HN 0.562 nan 8.230 nan 0.000 0.582 99 K N 1.332 121.804 120.400 0.119 0.000 2.270 99 K HA 0.366 4.686 4.320 0.000 0.000 0.255 99 K C -0.211 176.437 176.600 0.081 0.000 0.936 99 K CA -0.472 55.877 56.287 0.103 0.000 0.809 99 K CB 0.882 33.435 32.500 0.087 0.000 1.131 99 K HN 0.765 nan 8.250 nan 0.000 0.427 100 R N 2.159 122.703 120.500 0.073 0.000 2.502 100 R HA -0.020 4.320 4.340 0.000 0.000 0.292 100 R C 0.677 177.006 176.300 0.048 0.000 0.998 100 R CA 2.034 58.168 56.100 0.057 0.000 1.056 100 R CB -0.091 30.238 30.300 0.047 0.000 0.939 100 R HN 0.999 nan 8.270 nan 0.000 0.411 101 G N 3.696 112.522 108.800 0.044 0.000 2.527 101 G HA2 -0.365 3.595 3.960 0.000 0.000 0.218 101 G HA3 -0.365 3.595 3.960 0.000 0.000 0.218 101 G C 0.152 175.075 174.900 0.038 0.000 1.177 101 G CA 0.261 45.383 45.100 0.037 0.000 0.695 101 G HN 0.677 nan 8.290 nan 0.000 0.517 102 R N 1.783 122.310 120.500 0.045 0.000 2.537 102 R HA 0.574 4.914 4.340 0.000 0.000 0.280 102 R C 1.406 177.734 176.300 0.046 0.000 1.058 102 R CA 0.686 56.813 56.100 0.046 0.000 1.057 102 R CB 0.421 30.753 30.300 0.054 0.000 0.973 102 R HN 0.372 nan 8.270 nan 0.000 0.438 103 K N 1.983 122.407 120.400 0.040 0.000 2.243 103 K HA -0.062 4.258 4.320 0.000 0.000 0.201 103 K C -0.035 176.589 176.600 0.041 0.000 1.051 103 K CA 0.803 57.112 56.287 0.038 0.000 0.970 103 K CB 0.241 32.759 32.500 0.030 0.000 0.755 103 K HN 0.680 nan 8.250 nan 0.000 0.465 104 Q N 0.551 120.377 119.800 0.044 0.000 2.274 104 Q HA 0.293 4.633 4.340 0.000 0.000 0.256 104 Q C -0.935 175.102 176.000 0.062 0.000 0.927 104 Q CA -0.528 55.303 55.803 0.047 0.000 0.939 104 Q CB 1.333 30.096 28.738 0.041 0.000 1.201 104 Q HN -0.005 nan 8.270 nan 0.000 0.426 105 c N 4.624 123.262 118.600 0.064 0.000 2.125 105 c HA 0.243 4.813 4.570 0.000 0.000 0.355 105 c C 0.246 174.388 174.090 0.087 0.000 1.047 105 c CA -0.976 55.403 56.329 0.084 0.000 1.501 105 c CB -1.478 41.076 42.510 0.073 0.000 1.783 105 c HN 0.827 nan 8.230 nan 0.000 0.455 106 K N 0.399 120.858 120.400 0.099 0.000 2.484 106 K HA 0.098 4.418 4.320 0.000 0.000 0.280 106 K C -0.081 176.589 176.600 0.118 0.000 1.013 106 K CA 0.407 56.752 56.287 0.096 0.000 1.029 106 K CB 0.029 32.591 32.500 0.104 0.000 0.902 106 K HN 0.460 nan 8.250 nan 0.000 0.481 107 T N 3.903 118.507 114.554 0.083 0.000 3.859 107 T HA -0.059 4.291 4.350 0.000 0.000 0.251 107 T C -0.361 174.396 174.700 0.095 0.000 1.079 107 T CA 0.122 62.270 62.100 0.080 0.000 1.151 107 T CB -0.990 67.905 68.868 0.046 0.000 1.173 107 T HN 0.640 nan 8.240 nan 0.000 0.885 108 H N 2.978 122.026 119.070 -0.037 0.000 2.539 108 H HA 0.300 4.856 4.556 0.000 0.000 0.247 108 H C -2.680 172.419 175.328 -0.383 0.000 1.363 108 H CA -2.821 53.123 56.048 -0.174 0.000 1.371 108 H CB 0.485 30.150 29.762 -0.162 0.000 1.438 108 H HN 0.213 nan 8.280 nan 0.000 0.523 109 P HA -0.127 nan 4.420 nan 0.000 0.263 109 P C -1.048 175.983 177.300 -0.449 0.000 1.162 109 P CA 1.067 64.088 63.100 -0.132 0.000 0.758 109 P CB 0.321 32.003 31.700 -0.029 0.000 0.773 110 H N 0.814 119.875 119.070 -0.015 0.000 2.806 110 H HA 0.449 5.005 4.556 0.000 0.000 0.367 110 H C -1.081 174.366 175.328 0.198 0.000 1.136 110 H CA -0.559 55.431 56.048 -0.097 0.000 1.178 110 H CB 1.251 30.626 29.762 -0.644 0.000 1.718 110 H HN 0.322 nan 8.280 nan 0.000 0.540 111 F N 4.028 124.061 119.950 0.139 0.000 2.385 111 F HA 0.455 4.983 4.527 0.000 0.000 0.360 111 F C -0.352 175.521 175.800 0.122 0.000 1.122 111 F CA -0.734 57.332 58.000 0.110 0.000 1.090 111 F CB 0.514 39.565 39.000 0.085 0.000 1.150 111 F HN 0.338 nan 8.300 nan 0.000 0.472 112 V N 3.965 123.872 119.914 -0.011 0.000 3.078 112 V HA 0.561 4.681 4.120 0.000 0.000 0.311 112 V C -0.680 175.332 176.094 -0.136 0.000 1.138 112 V CA -1.088 61.199 62.300 -0.023 0.000 1.007 112 V CB 2.134 34.031 31.823 0.123 0.000 1.045 112 V HN 0.565 nan 8.190 nan 0.000 0.432 113 I N 3.572 124.081 120.570 -0.101 0.000 2.291 113 I HA 0.421 4.591 4.170 0.000 0.000 0.292 113 I C -2.124 173.930 176.117 -0.105 0.000 1.064 113 I CA -1.564 59.655 61.300 -0.135 0.000 1.269 113 I CB 1.144 39.054 38.000 -0.151 0.000 1.418 113 I HN 0.526 nan 8.210 nan 0.000 0.485 114 P HA 0.099 nan 4.420 nan 0.000 0.274 114 P C -1.297 175.988 177.300 -0.026 0.000 1.260 114 P CA -0.037 63.134 63.100 0.119 0.000 0.793 114 P CB 0.400 32.289 31.700 0.317 0.000 1.048 115 Y N -0.182 120.218 120.300 0.166 0.000 2.341 115 Y HA 0.377 4.927 4.550 0.000 0.000 0.338 115 Y C 0.853 176.841 175.900 0.147 0.000 0.965 115 Y CA -0.439 57.738 58.100 0.129 0.000 1.108 115 Y CB 1.456 40.003 38.460 0.145 0.000 1.180 115 Y HN 0.058 nan 8.280 nan 0.000 0.458 116 R N 2.304 122.922 120.500 0.197 0.000 2.298 116 R HA 0.328 4.668 4.340 0.000 0.000 0.310 116 R C -1.004 175.402 176.300 0.178 0.000 1.068 116 R CA -0.423 55.764 56.100 0.144 0.000 0.957 116 R CB 0.394 30.726 30.300 0.053 0.000 1.003 116 R HN 0.612 nan 8.270 nan 0.000 0.454 117 c N 5.939 124.630 118.600 0.152 0.000 2.311 117 c HA 0.192 4.762 4.570 0.000 0.000 0.357 117 c C 0.782 174.913 174.090 0.068 0.000 1.086 117 c CA -0.830 55.584 56.329 0.142 0.000 1.486 117 c CB -1.539 41.073 42.510 0.170 0.000 1.974 117 c HN 0.659 nan 8.230 nan 0.000 0.508 118 L N 3.399 124.686 121.223 0.108 0.000 2.499 118 L HA 0.220 4.560 4.340 0.000 0.000 0.273 118 L C 0.190 177.093 176.870 0.055 0.000 1.195 118 L CA 0.343 55.234 54.840 0.085 0.000 0.882 118 L CB 0.019 42.191 42.059 0.189 0.000 1.133 118 L HN 0.341 nan 8.230 nan 0.000 0.483 119 V N 2.714 122.630 119.914 0.003 0.000 2.581 119 V HA 0.706 4.826 4.120 0.000 0.000 0.303 119 V C 0.860 176.957 176.094 0.004 0.000 1.041 119 V CA 0.120 62.416 62.300 -0.007 0.000 0.907 119 V CB 1.099 32.891 31.823 -0.053 0.000 0.994 119 V HN 1.085 nan 8.190 nan 0.000 0.442 120 G N 3.278 112.090 108.800 0.019 0.000 2.581 120 G HA2 -0.289 3.671 3.960 0.000 0.000 0.291 120 G HA3 -0.289 3.671 3.960 0.000 0.000 0.291 120 G C 0.129 175.062 174.900 0.055 0.000 1.277 120 G CA 0.580 45.696 45.100 0.025 0.000 0.959 120 G HN 1.033 nan 8.290 nan 0.000 0.554 121 E N 0.006 120.235 120.200 0.048 0.000 2.366 121 E HA 0.296 4.646 4.350 0.000 0.000 0.266 121 E C 0.108 176.774 176.600 0.110 0.000 1.015 121 E CA -0.548 55.902 56.400 0.083 0.000 0.906 121 E CB 0.127 29.861 29.700 0.056 0.000 0.979 121 E HN 0.453 nan 8.360 nan 0.000 0.443 122 F N 4.793 124.762 119.950 0.032 0.000 2.572 122 F HA 0.177 4.704 4.527 0.000 0.000 0.370 122 F C -0.826 174.993 175.800 0.032 0.000 1.103 122 F CA 0.002 58.030 58.000 0.047 0.000 1.286 122 F CB 0.608 39.656 39.000 0.079 0.000 1.105 122 F HN 0.141 nan 8.300 nan 0.000 0.583 123 V N 5.393 124.911 119.914 -0.659 0.000 2.733 123 V HA 0.210 4.330 4.120 0.000 0.000 0.306 123 V C -0.324 175.337 176.094 -0.721 0.000 1.084 123 V CA -1.082 60.983 62.300 -0.392 0.000 0.905 123 V CB 1.620 33.305 31.823 -0.229 0.000 1.010 123 V HN 0.857 nan 8.190 nan 0.000 0.424 124 S N 2.711 118.269 115.700 -0.236 0.000 2.560 124 S HA 0.085 4.555 4.470 0.000 0.000 0.284 124 S C 0.031 174.539 174.600 -0.152 0.000 1.327 124 S CA -0.354 57.792 58.200 -0.091 0.000 1.055 124 S CB 0.231 63.500 63.200 0.114 0.000 0.868 124 S HN 0.734 nan 8.310 nan 0.000 0.506 125 D N 2.446 122.774 120.400 -0.121 0.000 2.443 125 D HA 0.309 4.949 4.640 0.000 0.000 0.239 125 D C 0.217 176.475 176.300 -0.071 0.000 1.136 125 D CA 0.462 54.395 54.000 -0.111 0.000 0.879 125 D CB 0.784 41.528 40.800 -0.094 0.000 1.195 125 D HN 0.705 nan 8.370 nan 0.000 0.443 126 A N 2.975 125.739 122.820 -0.094 0.000 2.363 126 A HA 0.490 4.810 4.320 0.000 0.000 0.270 126 A C -0.100 177.432 177.584 -0.087 0.000 1.121 126 A CA -0.408 51.566 52.037 -0.104 0.000 0.800 126 A CB 0.281 19.216 19.000 -0.109 0.000 1.052 126 A HN 0.539 nan 8.150 nan 0.000 0.493 127 L N 2.528 123.689 121.223 -0.103 0.000 2.346 127 L HA 0.436 4.776 4.340 0.000 0.000 0.274 127 L C -0.533 176.299 176.870 -0.062 0.000 1.007 127 L CA -0.603 54.209 54.840 -0.047 0.000 0.818 127 L CB 1.708 43.807 42.059 0.067 0.000 1.284 127 L HN 0.582 nan 8.230 nan 0.000 0.424 128 L N 3.162 124.382 121.223 -0.004 0.000 2.290 128 L HA 0.323 4.663 4.340 0.000 0.000 0.284 128 L C -0.458 176.464 176.870 0.086 0.000 1.078 128 L CA -0.543 54.310 54.840 0.022 0.000 0.815 128 L CB 1.509 43.599 42.059 0.051 0.000 1.162 128 L HN 0.297 nan 8.230 nan 0.000 0.435 129 V N 5.275 125.212 119.914 0.037 0.000 2.294 129 V HA 0.269 4.389 4.120 0.000 0.000 0.272 129 V C -1.742 174.372 176.094 0.033 0.000 1.027 129 V CA -1.467 60.871 62.300 0.063 0.000 0.823 129 V CB 0.840 32.680 31.823 0.028 0.000 1.030 129 V HN 0.643 nan 8.190 nan 0.000 0.457 130 P HA 0.206 nan 4.420 nan 0.000 0.271 130 P C -0.397 176.889 177.300 -0.023 0.000 1.218 130 P CA -0.460 62.622 63.100 -0.030 0.000 0.780 130 P CB 0.674 32.302 31.700 -0.120 0.000 0.901 131 D N 2.426 122.814 120.400 -0.020 0.000 2.703 131 D HA -0.104 4.536 4.640 0.000 0.000 0.225 131 D C 0.975 177.268 176.300 -0.012 0.000 1.119 131 D CA 0.941 54.933 54.000 -0.013 0.000 0.845 131 D CB 0.093 40.885 40.800 -0.013 0.000 1.182 131 D HN 0.291 nan 8.370 nan 0.000 0.493 132 K N -1.189 119.210 120.400 -0.002 0.000 3.584 132 K HA -0.164 4.156 4.320 0.000 0.000 0.300 132 K C -0.252 176.353 176.600 0.008 0.000 1.285 132 K CA 0.829 57.117 56.287 0.002 0.000 1.008 132 K CB -1.780 30.719 32.500 -0.002 0.000 1.271 132 K HN 0.573 nan 8.250 nan 0.000 0.447 133 c N 1.158 119.764 118.600 0.011 0.000 2.347 133 c HA 0.563 5.133 4.570 0.000 0.000 0.366 133 c C 0.458 174.575 174.090 0.044 0.000 1.241 133 c CA -0.951 55.395 56.329 0.028 0.000 2.360 133 c CB 1.059 43.587 42.510 0.030 0.000 2.290 133 c HN 0.129 nan 8.230 nan 0.000 0.587 134 K N 0.759 121.189 120.400 0.050 0.000 2.316 134 K HA 0.423 4.743 4.320 0.000 0.000 0.251 134 K C -1.177 175.451 176.600 0.047 0.000 0.934 134 K CA -0.225 56.088 56.287 0.043 0.000 0.802 134 K CB 1.901 34.401 32.500 0.000 0.000 1.171 134 K HN 0.727 nan 8.250 nan 0.000 0.426 135 F N 4.469 124.361 119.950 -0.097 0.000 2.411 135 F HA 0.388 4.915 4.527 0.000 0.000 0.355 135 F C -0.704 174.954 175.800 -0.236 0.000 1.117 135 F CA -0.521 57.395 58.000 -0.141 0.000 1.139 135 F CB 0.462 39.427 39.000 -0.059 0.000 1.120 135 F HN 0.259 nan 8.300 nan 0.000 0.493 136 L N 5.360 125.927 121.223 -1.094 0.000 2.350 136 L HA 0.612 4.952 4.340 0.000 0.000 0.260 136 L C -1.380 174.774 176.870 -1.194 0.000 1.015 136 L CA -1.160 53.001 54.840 -1.133 0.000 0.821 136 L CB 2.546 43.896 42.059 -1.180 0.000 1.370 136 L HN 0.716 nan 8.230 nan 0.000 0.416 137 H N -0.864 117.864 119.070 -0.569 0.000 3.046 137 H HA 0.650 5.206 4.556 0.000 0.000 0.363 137 H C -1.517 173.846 175.328 0.058 0.000 1.203 137 H CA -0.853 55.084 56.048 -0.184 0.000 1.169 137 H CB 1.643 31.242 29.762 -0.273 0.000 1.851 137 H HN 0.565 nan 8.280 nan 0.000 0.546 138 Q N 1.974 121.922 119.800 0.245 0.000 2.359 138 Q HA 0.438 4.778 4.340 0.000 0.000 0.274 138 Q C -1.563 174.516 176.000 0.131 0.000 1.074 138 Q CA -0.831 55.085 55.803 0.188 0.000 0.810 138 Q CB 2.494 31.373 28.738 0.236 0.000 1.342 138 Q HN 0.890 nan 8.270 nan 0.000 0.427 139 E N 3.083 123.370 120.200 0.145 0.000 2.430 139 E HA 0.589 4.939 4.350 0.000 0.000 0.279 139 E C -1.195 175.511 176.600 0.176 0.000 1.003 139 E CA -1.114 55.349 56.400 0.105 0.000 0.801 139 E CB 2.023 31.747 29.700 0.039 0.000 1.313 139 E HN 0.512 nan 8.360 nan 0.000 0.459 140 R N 1.191 121.810 120.500 0.199 0.000 2.518 140 R HA 0.239 4.579 4.340 0.000 0.000 0.287 140 R C 0.546 176.930 176.300 0.140 0.000 1.135 140 R CA -0.602 55.603 56.100 0.174 0.000 0.967 140 R CB 1.379 31.809 30.300 0.216 0.000 1.212 140 R HN 0.600 nan 8.270 nan 0.000 0.422 141 M N 0.800 120.455 119.600 0.092 0.000 2.539 141 M HA -0.068 4.412 4.480 0.000 0.000 0.261 141 M C 0.128 176.468 176.300 0.067 0.000 1.069 141 M CA 1.320 56.661 55.300 0.068 0.000 1.081 141 M CB -0.315 32.313 32.600 0.048 0.000 1.412 141 M HN 0.327 nan 8.290 nan 0.000 0.482 142 D N -0.527 119.919 120.400 0.077 0.000 2.349 142 D HA 0.144 4.784 4.640 0.000 0.000 0.214 142 D C 0.265 176.606 176.300 0.068 0.000 1.063 142 D CA 0.206 54.242 54.000 0.061 0.000 0.847 142 D CB 0.874 41.703 40.800 0.049 0.000 0.933 142 D HN 0.102 nan 8.370 nan 0.000 0.513 143 V N -0.225 119.757 119.914 0.114 0.000 2.876 143 V HA 0.538 4.658 4.120 0.000 0.000 0.312 143 V C -1.588 174.613 176.094 0.179 0.000 1.085 143 V CA -0.903 61.468 62.300 0.118 0.000 0.945 143 V CB 2.468 34.366 31.823 0.125 0.000 1.017 143 V HN 0.101 nan 8.190 nan 0.000 0.428 144 c N 6.412 125.085 118.600 0.122 0.000 2.801 144 c HA 0.699 5.269 4.570 0.000 0.000 0.296 144 c C -0.424 173.741 174.090 0.124 0.000 1.054 144 c CA -0.402 56.018 56.329 0.152 0.000 1.442 144 c CB -0.224 42.322 42.510 0.060 0.000 1.860 144 c HN 0.998 nan 8.230 nan 0.000 0.459 145 E N 1.311 121.664 120.200 0.254 0.000 2.390 145 E HA 0.547 4.897 4.350 0.000 0.000 0.249 145 E C 0.324 177.131 176.600 0.345 0.000 0.981 145 E CA -0.028 56.437 56.400 0.109 0.000 0.860 145 E CB 1.915 31.420 29.700 -0.325 0.000 1.278 145 E HN 0.737 nan 8.360 nan 0.000 0.416 146 T N -2.466 112.236 114.554 0.246 0.000 2.881 146 T HA 0.120 4.470 4.350 0.000 0.000 0.278 146 T C 1.157 176.174 174.700 0.529 0.000 0.982 146 T CA -0.173 62.159 62.100 0.387 0.000 0.989 146 T CB 0.784 69.805 68.868 0.255 0.000 1.058 146 T HN 0.575 nan 8.240 nan 0.000 0.529 147 H N 0.179 119.526 119.070 0.462 0.000 2.319 147 H HA -0.067 4.489 4.556 0.000 0.000 0.299 147 H C 1.849 177.364 175.328 0.311 0.000 1.092 147 H CA 2.195 58.486 56.048 0.406 0.000 1.302 147 H CB -0.414 29.530 29.762 0.303 0.000 1.373 147 H HN 0.444 nan 8.280 nan 0.000 0.497 148 L N 0.016 121.380 121.223 0.235 0.000 2.042 148 L HA -0.151 4.189 4.340 0.000 0.000 0.210 148 L C 2.388 179.246 176.870 -0.019 0.000 1.076 148 L CA 2.410 57.310 54.840 0.100 0.000 0.749 148 L CB -1.138 40.998 42.059 0.128 0.000 0.893 148 L HN 0.477 nan 8.230 nan 0.000 0.432 149 H N -1.497 117.510 119.070 -0.104 0.000 2.267 149 H HA -0.255 4.301 4.556 0.000 0.000 0.297 149 H C 1.877 176.990 175.328 -0.357 0.000 1.080 149 H CA 2.591 58.463 56.048 -0.295 0.000 1.278 149 H CB -0.793 28.696 29.762 -0.454 0.000 1.365 149 H HN 0.469 nan 8.280 nan 0.000 0.489 150 W N -0.017 121.120 121.300 -0.272 0.000 2.374 150 W HA -0.139 4.521 4.660 0.000 0.000 0.288 150 W C 2.836 179.096 176.519 -0.432 0.000 1.218 150 W CA 1.326 58.465 57.345 -0.345 0.000 1.245 150 W CB -0.533 28.860 29.460 -0.111 0.000 1.126 150 W HN 0.449 nan 8.180 nan 0.000 0.545 151 H N -0.144 118.666 119.070 -0.434 0.000 2.290 151 H HA -0.184 4.372 4.556 0.000 0.000 0.298 151 H C 1.945 176.928 175.328 -0.575 0.000 1.087 151 H CA 2.000 57.558 56.048 -0.816 0.000 1.291 151 H CB -0.041 29.299 29.762 -0.703 0.000 1.369 151 H HN -0.074 nan 8.280 nan 0.000 0.492 152 T N 0.681 114.977 114.554 -0.430 0.000 2.720 152 T HA -0.151 4.199 4.350 0.000 0.000 0.268 152 T C 2.215 176.679 174.700 -0.393 0.000 1.037 152 T CA 1.306 63.146 62.100 -0.433 0.000 1.144 152 T CB -0.499 68.165 68.868 -0.340 0.000 0.864 152 T HN 0.158 nan 8.240 nan 0.000 0.444 153 V N 2.082 121.725 119.914 -0.452 0.000 2.231 153 V HA -0.231 3.889 4.120 0.000 0.000 0.248 153 V C 2.989 178.821 176.094 -0.437 0.000 1.054 153 V CA 1.888 63.946 62.300 -0.405 0.000 1.015 153 V CB -1.437 30.167 31.823 -0.365 0.000 0.638 153 V HN 0.569 nan 8.190 nan 0.000 0.444 154 A N -0.254 122.233 122.820 -0.555 0.000 1.908 154 A HA -0.289 4.031 4.320 0.000 0.000 0.218 154 A C 2.367 179.651 177.584 -0.501 0.000 1.181 154 A CA 2.352 53.847 52.037 -0.904 0.000 0.627 154 A CB -0.553 17.987 19.000 -0.768 0.000 0.818 154 A HN 0.564 nan 8.150 nan 0.000 0.445 155 K N -0.574 119.634 120.400 -0.319 0.000 2.026 155 K HA -0.188 4.132 4.320 0.000 0.000 0.208 155 K C 1.841 178.345 176.600 -0.160 0.000 1.048 155 K CA 1.597 57.774 56.287 -0.183 0.000 0.929 155 K CB -0.152 32.216 32.500 -0.220 0.000 0.713 155 K HN 0.376 nan 8.250 nan 0.000 0.439 156 E N 0.169 120.249 120.200 -0.199 0.000 2.153 156 E HA -0.129 4.222 4.350 0.000 0.000 0.194 156 E C 2.025 178.558 176.600 -0.111 0.000 0.988 156 E CA 1.437 57.751 56.400 -0.143 0.000 0.811 156 E CB -0.374 29.235 29.700 -0.151 0.000 0.746 156 E HN 0.406 nan 8.360 nan 0.000 0.466 157 T N 0.614 115.073 114.554 -0.159 0.000 2.746 157 T HA -0.129 4.221 4.350 0.000 0.000 0.267 157 T C 2.143 176.856 174.700 0.022 0.000 1.039 157 T CA 1.247 63.299 62.100 -0.080 0.000 1.142 157 T CB -0.318 68.466 68.868 -0.140 0.000 0.866 157 T HN 0.245 nan 8.240 nan 0.000 0.444 158 c N 1.219 119.838 118.600 0.033 0.000 2.475 158 c HA 0.057 4.627 4.570 0.000 0.000 0.279 158 c C 3.189 177.307 174.090 0.048 0.000 1.322 158 c CA 0.242 56.631 56.329 0.100 0.000 1.734 158 c CB -1.100 41.497 42.510 0.144 0.000 2.005 158 c HN 0.511 nan 8.230 nan 0.000 0.495 159 S N 1.025 116.731 115.700 0.009 0.000 2.359 159 S HA -0.202 4.268 4.470 0.000 0.000 0.224 159 S C 1.689 176.291 174.600 0.002 0.000 1.035 159 S CA 1.483 59.683 58.200 0.001 0.000 1.018 159 S CB -0.388 62.797 63.200 -0.026 0.000 0.876 159 S HN 0.684 nan 8.310 nan 0.000 0.448 160 E N 1.141 121.338 120.200 -0.005 0.000 2.070 160 E HA -0.191 4.159 4.350 0.000 0.000 0.197 160 E C 1.538 178.145 176.600 0.012 0.000 1.004 160 E CA 1.177 57.576 56.400 -0.001 0.000 0.805 160 E CB -0.181 29.517 29.700 -0.004 0.000 0.744 160 E HN 0.489 nan 8.360 nan 0.000 0.451 161 K N 0.485 120.901 120.400 0.025 0.000 2.551 161 K HA 0.100 4.420 4.320 0.000 0.000 0.192 161 K C 0.099 176.715 176.600 0.028 0.000 1.027 161 K CA 0.119 56.424 56.287 0.029 0.000 1.059 161 K CB 0.338 32.864 32.500 0.043 0.000 0.831 161 K HN -0.111 nan 8.250 nan 0.000 0.508 162 S N 0.915 116.630 115.700 0.024 0.000 3.711 162 S HA -0.130 4.340 4.470 0.000 0.000 0.374 162 S C -0.017 174.602 174.600 0.032 0.000 0.969 162 S CA 0.960 59.174 58.200 0.023 0.000 1.198 162 S CB -1.532 61.678 63.200 0.018 0.000 0.903 162 S HN 0.731 nan 8.310 nan 0.000 0.493 163 T N -1.202 113.378 114.554 0.043 0.000 2.716 163 T HA 0.671 5.021 4.350 0.000 0.000 0.286 163 T C -0.977 173.765 174.700 0.069 0.000 1.052 163 T CA -1.044 61.090 62.100 0.056 0.000 1.024 163 T CB 1.314 70.224 68.868 0.069 0.000 1.349 163 T HN 0.125 nan 8.240 nan 0.000 0.525 164 N N 0.559 119.311 118.700 0.087 0.000 2.361 164 N HA 0.461 5.201 4.740 0.000 0.000 0.302 164 N C -1.363 174.244 175.510 0.162 0.000 1.074 164 N CA -0.604 52.512 53.050 0.109 0.000 0.850 164 N CB 2.184 40.732 38.487 0.102 0.000 1.228 164 N HN 0.611 nan 8.380 nan 0.000 0.491 165 L N 2.540 123.869 121.223 0.176 0.000 2.315 165 L HA 0.158 4.498 4.340 0.000 0.000 0.283 165 L C 1.063 178.100 176.870 0.279 0.000 1.089 165 L CA 0.386 55.368 54.840 0.236 0.000 0.833 165 L CB 0.145 42.322 42.059 0.198 0.000 1.170 165 L HN 0.602 nan 8.230 nan 0.000 0.442 166 H N 2.357 121.538 119.070 0.185 0.000 2.553 166 H HA 0.338 4.894 4.556 0.000 0.000 0.276 166 H C -0.530 174.891 175.328 0.155 0.000 0.979 166 H CA 0.595 56.732 56.048 0.149 0.000 1.268 166 H CB 0.545 30.376 29.762 0.115 0.000 1.450 166 H HN 0.746 nan 8.280 nan 0.000 0.527 167 D N -1.426 119.051 120.400 0.129 0.000 2.685 167 D HA 0.188 4.828 4.640 0.000 0.000 0.236 167 D C -1.710 174.748 176.300 0.263 0.000 1.233 167 D CA -0.476 53.544 54.000 0.034 0.000 0.760 167 D CB 0.922 41.668 40.800 -0.089 0.000 1.410 167 D HN 0.129 nan 8.370 nan 0.000 0.439 168 Y N -0.700 119.637 120.300 0.062 0.000 2.638 168 Y HA 0.829 5.379 4.550 0.000 0.000 0.335 168 Y C -0.669 175.267 175.900 0.060 0.000 1.155 168 Y CA -0.974 57.196 58.100 0.117 0.000 1.046 168 Y CB 1.345 39.862 38.460 0.095 0.000 1.303 168 Y HN 0.489 nan 8.280 nan 0.000 0.460 169 G N 2.079 111.005 108.800 0.210 0.000 2.704 169 G HA2 0.559 4.519 3.960 0.000 0.000 0.293 169 G HA3 0.559 4.519 3.960 0.000 0.000 0.293 169 G C -1.494 173.442 174.900 0.060 0.000 1.421 169 G CA -1.439 43.699 45.100 0.064 0.000 0.870 169 G HN 0.520 nan 8.290 nan 0.000 0.492 170 M N 0.339 119.885 119.600 -0.089 0.000 2.241 170 M HA 0.509 4.989 4.480 0.000 0.000 0.335 170 M C -0.280 175.974 176.300 -0.076 0.000 1.122 170 M CA -0.151 54.952 55.300 -0.328 0.000 1.164 170 M CB 0.793 32.680 32.600 -1.188 0.000 1.459 170 M HN 0.279 nan 8.290 nan 0.000 0.461 171 L N 1.458 122.589 121.223 -0.153 0.000 2.371 171 L HA 0.473 4.813 4.340 0.000 0.000 0.262 171 L C -0.740 176.076 176.870 -0.090 0.000 1.006 171 L CA -1.297 53.521 54.840 -0.036 0.000 0.818 171 L CB 1.732 43.734 42.059 -0.094 0.000 1.354 171 L HN 0.368 nan 8.230 nan 0.000 0.415 172 L N 2.008 123.151 121.223 -0.134 0.000 3.642 172 L HA -0.142 4.198 4.340 0.000 0.000 0.613 172 L C -2.200 174.544 176.870 -0.209 0.000 1.064 172 L CA 0.192 54.926 54.840 -0.176 0.000 1.039 172 L CB -1.980 40.029 42.059 -0.082 0.000 1.226 172 L HN 0.416 nan 8.230 nan 0.000 0.764 173 P HA 0.198 nan 4.420 nan 0.000 0.275 173 P C 0.622 177.727 177.300 -0.324 0.000 1.227 173 P CA -0.214 62.582 63.100 -0.507 0.000 0.781 173 P CB 1.103 32.437 31.700 -0.610 0.000 0.906 174 c N 0.968 119.382 118.600 -0.309 0.000 3.386 174 c HA 0.777 5.347 4.570 0.000 0.000 0.279 174 c C 0.703 174.701 174.090 -0.154 0.000 1.508 174 c CA -0.195 56.036 56.329 -0.163 0.000 1.801 174 c CB -0.267 42.196 42.510 -0.079 0.000 2.798 174 c HN 0.712 nan 8.230 nan 0.000 0.605 175 G N 0.636 109.299 108.800 -0.228 0.000 2.322 175 G HA2 0.419 4.379 3.960 0.000 0.000 0.295 175 G HA3 0.419 4.379 3.960 0.000 0.000 0.295 175 G C -1.379 173.409 174.900 -0.187 0.000 1.369 175 G CA -0.614 44.391 45.100 -0.157 0.000 0.821 175 G HN 0.413 nan 8.290 nan 0.000 0.536 176 I N 1.136 121.650 120.570 -0.092 0.000 2.818 176 I HA 0.336 4.506 4.170 0.000 0.000 0.285 176 I C 0.786 176.883 176.117 -0.033 0.000 1.160 176 I CA 0.887 62.161 61.300 -0.044 0.000 1.370 176 I CB -0.534 37.462 38.000 -0.006 0.000 1.440 176 I HN 0.766 nan 8.210 nan 0.000 0.555 177 D N 4.352 124.723 120.400 -0.050 0.000 2.716 177 D HA -0.194 4.446 4.640 0.000 0.000 0.239 177 D C -1.055 175.243 176.300 -0.003 0.000 1.125 177 D CA 0.910 54.971 54.000 0.101 0.000 0.681 177 D CB -0.427 40.537 40.800 0.273 0.000 1.070 177 D HN 0.521 nan 8.370 nan 0.000 0.432 178 K N 0.576 120.656 120.400 -0.534 0.000 2.464 178 K HA 0.632 4.952 4.320 0.000 0.000 0.253 178 K C -0.547 175.572 176.600 -0.803 0.000 0.933 178 K CA -0.517 55.597 56.287 -0.289 0.000 0.801 178 K CB 1.410 33.841 32.500 -0.115 0.000 1.271 178 K HN 0.023 nan 8.250 nan 0.000 0.430 179 F N -0.021 120.085 119.950 0.259 0.000 2.613 179 F HA 0.465 4.992 4.527 0.000 0.000 0.310 179 F C 1.317 177.255 175.800 0.230 0.000 1.085 179 F CA -0.981 57.080 58.000 0.101 0.000 0.945 179 F CB 1.597 40.539 39.000 -0.095 0.000 1.298 179 F HN 0.302 nan 8.300 nan 0.000 0.455 180 R N 0.472 121.057 120.500 0.141 0.000 2.317 180 R HA 0.443 4.783 4.340 0.000 0.000 0.208 180 R C 0.344 176.504 176.300 -0.233 0.000 0.914 180 R CA 0.188 56.392 56.100 0.173 0.000 1.060 180 R CB 0.304 30.653 30.300 0.082 0.000 1.015 180 R HN 0.828 nan 8.270 nan 0.000 0.498 181 G N -0.625 107.554 108.800 -1.035 0.000 2.548 181 G HA2 0.424 4.384 3.960 0.000 0.000 0.301 181 G HA3 0.424 4.384 3.960 0.000 0.000 0.301 181 G C -1.957 172.098 174.900 -1.409 0.000 1.349 181 G CA -0.386 43.843 45.100 -1.452 0.000 0.792 181 G HN -0.053 nan 8.290 nan 0.000 0.481 182 V N -0.120 119.420 119.914 -0.623 0.000 2.969 182 V HA 0.729 4.849 4.120 0.000 0.000 0.304 182 V C -1.405 174.778 176.094 0.148 0.000 1.192 182 V CA -0.690 61.507 62.300 -0.172 0.000 0.962 182 V CB 1.980 33.832 31.823 0.049 0.000 1.045 182 V HN 1.112 nan 8.190 nan 0.000 0.428 183 E N 5.876 126.198 120.200 0.202 0.000 2.183 183 E HA 0.796 5.146 4.350 0.000 0.000 0.271 183 E C -1.244 175.573 176.600 0.361 0.000 0.919 183 E CA -0.577 55.928 56.400 0.176 0.000 0.781 183 E CB 2.156 31.960 29.700 0.173 0.000 1.140 183 E HN 0.647 nan 8.360 nan 0.000 0.402 184 F N -0.477 119.460 119.950 -0.022 0.000 2.745 184 F HA 0.717 5.244 4.527 0.000 0.000 0.316 184 F C -1.731 174.147 175.800 0.130 0.000 1.155 184 F CA -1.479 56.592 58.000 0.117 0.000 0.937 184 F CB 0.841 39.908 39.000 0.111 0.000 1.361 184 F HN 0.227 nan 8.300 nan 0.000 0.472 185 V N 1.079 121.156 119.914 0.272 0.000 2.531 185 V HA 0.517 4.637 4.120 0.000 0.000 0.301 185 V C -0.822 175.425 176.094 0.256 0.000 1.034 185 V CA -0.680 61.740 62.300 0.201 0.000 0.865 185 V CB 1.462 33.455 31.823 0.283 0.000 0.995 185 V HN 1.070 nan 8.190 nan 0.000 0.424 186 c N 3.900 122.597 118.600 0.163 0.000 2.376 186 c HA 0.761 5.331 4.570 0.000 0.000 0.335 186 c C 0.240 174.401 174.090 0.119 0.000 1.229 186 c CA -0.610 55.827 56.329 0.180 0.000 1.867 186 c CB 0.717 43.327 42.510 0.166 0.000 2.319 186 c HN 0.940 nan 8.230 nan 0.000 0.515 187 c N 3.253 121.917 118.600 0.107 0.000 2.634 187 c HA 0.584 5.154 4.570 0.000 0.000 0.313 187 c C -2.552 171.564 174.090 0.043 0.000 1.198 187 c CA -0.915 55.446 56.329 0.054 0.000 1.605 187 c CB 1.683 44.203 42.510 0.017 0.000 2.196 187 c HN 0.657 nan 8.230 nan 0.000 0.486 188 P HA 0.132 nan 4.420 nan 0.000 0.269 188 P C 0.346 177.657 177.300 0.019 0.000 1.209 188 P CA -0.079 63.034 63.100 0.021 0.000 0.776 188 P CB 0.436 32.143 31.700 0.012 0.000 0.876 189 L N 1.381 122.617 121.223 0.021 0.000 2.275 189 L HA 0.122 4.462 4.340 0.000 0.000 0.215 189 L C 1.064 177.942 176.870 0.013 0.000 1.119 189 L CA 1.481 56.333 54.840 0.020 0.000 0.790 189 L CB -1.063 41.009 42.059 0.021 0.000 0.919 189 L HN 0.438 nan 8.230 nan 0.000 0.443 190 A N -1.364 121.462 122.820 0.010 0.000 2.608 190 A HA 0.682 5.002 4.320 0.000 0.000 0.292 190 A C -1.373 176.213 177.584 0.003 0.000 1.066 190 A CA -0.485 51.556 52.037 0.006 0.000 0.676 190 A CB 0.948 19.952 19.000 0.007 0.000 1.277 190 A HN -0.077 nan 8.150 nan 0.000 0.413 191 I N 1.121 121.691 120.570 0.001 0.000 2.418 191 I HA 0.376 4.546 4.170 0.000 0.000 0.287 191 I C 0.105 176.222 176.117 0.001 0.000 1.008 191 I CA -0.243 61.057 61.300 0.000 0.000 1.104 191 I CB 1.652 39.650 38.000 -0.004 0.000 1.264 191 I HN 0.957 nan 8.210 nan 0.000 0.438 192 E N 4.510 124.711 120.200 0.002 0.000 2.403 192 E HA -0.307 4.043 4.350 0.000 0.000 0.241 192 E C 1.067 177.668 176.600 0.002 0.000 1.201 192 E CA 0.670 57.072 56.400 0.002 0.000 0.721 192 E CB -0.988 28.713 29.700 0.001 0.000 1.245 192 E HN 1.218 nan 8.360 nan 0.000 0.392 193 G N 0.301 109.103 108.800 0.003 0.000 2.399 193 G HA2 -0.362 3.598 3.960 0.000 0.000 0.216 193 G HA3 -0.362 3.598 3.960 0.000 0.000 0.216 193 G C 0.216 175.119 174.900 0.004 0.000 1.096 193 G CA 0.050 45.152 45.100 0.004 0.000 0.650 193 G HN 0.318 nan 8.290 nan 0.000 0.512 194 R N 1.608 122.110 120.500 0.003 0.000 2.298 194 R HA 0.527 4.867 4.340 0.000 0.000 0.310 194 R C 0.421 176.723 176.300 0.003 0.000 1.068 194 R CA -0.295 55.806 56.100 0.003 0.000 0.957 194 R CB 1.210 31.511 30.300 0.002 0.000 1.003 194 R HN 0.409 nan 8.270 nan 0.000 0.454 195 K N 2.655 123.058 120.400 0.005 0.000 2.469 195 K HA -0.060 4.260 4.320 0.000 0.000 0.274 195 K C -0.739 175.863 176.600 0.003 0.000 0.983 195 K CA -0.209 56.082 56.287 0.006 0.000 0.974 195 K CB 0.482 32.988 32.500 0.010 0.000 0.913 195 K HN 0.503 nan 8.250 nan 0.000 0.493 196 L N 4.310 125.534 121.223 0.001 0.000 2.301 196 L HA 0.425 4.765 4.340 0.000 0.000 0.278 196 L C -0.802 176.066 176.870 -0.003 0.000 1.022 196 L CA 0.095 54.930 54.840 -0.009 0.000 0.854 196 L CB 0.772 42.818 42.059 -0.021 0.000 1.226 196 L HN 0.756 nan 8.230 nan 0.000 0.429 197 A N 3.992 126.815 122.820 0.004 0.000 2.284 197 A HA 1.039 5.359 4.320 0.000 0.000 0.317 197 A C -0.671 176.930 177.584 0.030 0.000 1.120 197 A CA -0.059 51.991 52.037 0.021 0.000 0.900 197 A CB 1.419 20.436 19.000 0.027 0.000 1.319 197 A HN 1.514 nan 8.150 nan 0.000 0.494 198 A N -1.349 121.507 122.820 0.060 0.000 2.581 198 A HA 0.633 4.953 4.320 0.000 0.000 0.309 198 A C -0.532 177.114 177.584 0.104 0.000 1.022 198 A CA 0.109 52.200 52.037 0.091 0.000 0.833 198 A CB -0.323 18.761 19.000 0.140 0.000 1.208 198 A HN 2.452 nan 8.150 nan 0.000 0.388 199 A N 2.177 125.053 122.820 0.093 0.000 2.309 199 A HA 0.813 5.133 4.320 0.000 0.000 0.298 199 A C 0.183 177.828 177.584 0.102 0.000 1.165 199 A CA -0.243 51.848 52.037 0.090 0.000 0.821 199 A CB 0.101 19.145 19.000 0.074 0.000 1.102 199 A HN 1.093 nan 8.150 nan 0.000 0.500 200 L N 0.422 121.708 121.223 0.106 0.000 2.818 200 L HA 0.503 4.844 4.340 0.000 0.000 0.230 200 L C 0.532 177.476 176.870 0.124 0.000 2.013 200 L CA -1.157 53.745 54.840 0.104 0.000 2.420 200 L CB -0.506 41.615 42.059 0.105 0.000 2.612 200 L HN 0.660 nan 8.230 nan 0.000 0.595 201 E N 0.000 120.277 120.200 0.128 0.000 2.725 201 E HA 0.000 4.350 4.350 0.000 0.000 0.291 201 E CA 0.000 56.503 56.400 0.172 0.000 0.976 201 E CB 0.000 29.800 29.700 0.166 0.000 0.812 201 E HN 0.000 nan 8.360 nan 0.000 0.440