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_F 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 AALEH 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 0.000 176.838 176.870 -0.053 0.000 1.165 28 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 28 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 29 L N 1.629 122.820 121.223 -0.053 0.000 2.629 29 L HA 0.706 5.048 4.340 0.002 0.000 0.230 29 L C 0.704 177.531 176.870 -0.072 0.000 1.151 29 L CA 0.477 55.284 54.840 -0.055 0.000 0.924 29 L CB -0.348 41.682 42.059 -0.048 0.000 1.137 29 L HN 0.748 nan 8.230 nan 0.000 0.457 30 A N -0.344 122.422 122.820 -0.088 0.000 2.597 30 A HA 0.421 4.742 4.320 0.002 0.000 0.292 30 A C -0.763 176.742 177.584 -0.132 0.000 1.057 30 A CA -0.615 51.353 52.037 -0.114 0.000 0.674 30 A CB 1.257 20.168 19.000 -0.149 0.000 1.278 30 A HN 0.099 nan 8.150 nan 0.000 0.416 31 E N 1.963 122.079 120.200 -0.140 0.000 2.289 31 E HA 0.438 4.789 4.350 0.002 0.000 0.278 31 E C -2.210 174.268 176.600 -0.203 0.000 1.032 31 E CA -1.945 54.363 56.400 -0.153 0.000 0.854 31 E CB 0.854 30.485 29.700 -0.115 0.000 1.046 31 E HN 0.401 nan 8.360 nan 0.000 0.409 32 P HA -0.023 nan 4.420 nan 0.000 0.271 32 P C -1.238 175.929 177.300 -0.223 0.000 1.220 32 P CA 0.299 63.088 63.100 -0.517 0.000 0.768 32 P CB 0.684 31.700 31.700 -1.141 0.000 0.848 33 Q N 1.857 121.678 119.800 0.035 0.000 2.575 33 Q HA 0.612 4.953 4.340 0.002 0.000 0.290 33 Q C -1.879 174.416 176.000 0.492 0.000 0.963 33 Q CA -1.063 54.884 55.803 0.240 0.000 0.783 33 Q CB 1.051 29.914 28.738 0.209 0.000 1.467 33 Q HN 0.143 nan 8.270 nan 0.000 0.402 34 I N 1.134 122.028 120.570 0.540 0.000 2.474 34 I HA 0.757 4.928 4.170 0.002 0.000 0.294 34 I C -0.943 175.518 176.117 0.573 0.000 1.005 34 I CA -0.372 61.291 61.300 0.605 0.000 1.113 34 I CB 2.047 40.373 38.000 0.543 0.000 1.289 34 I HN 0.821 nan 8.210 nan 0.000 0.436 35 A N 7.425 130.542 122.820 0.495 0.000 2.371 35 A HA 0.960 5.282 4.320 0.002 0.000 0.311 35 A C -0.837 176.992 177.584 0.408 0.000 1.068 35 A CA -0.582 51.641 52.037 0.309 0.000 0.744 35 A CB 1.227 20.141 19.000 -0.144 0.000 1.239 35 A HN 0.637 nan 8.150 nan 0.000 0.435 36 M N 1.268 121.116 119.600 0.414 0.000 2.572 36 M HA 0.629 5.110 4.480 0.002 0.000 0.299 36 M C -1.560 174.874 176.300 0.223 0.000 1.205 36 M CA -0.317 55.201 55.300 0.364 0.000 0.876 36 M CB 2.516 35.216 32.600 0.167 0.000 1.728 36 M HN 0.675 nan 8.290 nan 0.000 0.458 37 F N 1.639 121.515 119.950 -0.123 0.000 3.164 37 F HA 0.411 4.940 4.527 0.002 0.000 0.375 37 F C -0.780 174.831 175.800 -0.315 0.000 1.257 37 F CA -0.884 56.832 58.000 -0.474 0.000 1.171 37 F CB 0.669 38.912 39.000 -1.261 0.000 1.588 37 F HN 0.621 nan 8.300 nan 0.000 0.604 38 c N 3.817 122.216 118.600 -0.334 0.000 2.334 38 c HA 0.375 4.947 4.570 0.002 0.000 0.395 38 c C 1.594 175.651 174.090 -0.056 0.000 1.507 38 c CA 1.845 58.063 56.329 -0.185 0.000 1.494 38 c CB -0.603 41.761 42.510 -0.243 0.000 2.509 38 c HN 1.297 nan 8.230 nan 0.000 0.599 39 G N 3.235 112.047 108.800 0.020 0.000 2.259 39 G HA2 -0.134 3.827 3.960 0.002 0.000 0.217 39 G HA3 -0.134 3.827 3.960 0.002 0.000 0.217 39 G C 0.056 175.010 174.900 0.090 0.000 1.001 39 G CA -0.161 44.973 45.100 0.057 0.000 0.627 39 G HN 0.633 nan 8.290 nan 0.000 0.501 40 R N -0.300 120.285 120.500 0.142 0.000 2.919 40 R HA 0.720 5.062 4.340 0.002 0.000 0.260 40 R C 0.096 176.532 176.300 0.227 0.000 1.067 40 R CA -0.903 55.311 56.100 0.190 0.000 1.003 40 R CB 0.735 31.176 30.300 0.235 0.000 1.192 40 R HN 0.214 nan 8.270 nan 0.000 0.488 41 L N 2.199 123.572 121.223 0.249 0.000 2.397 41 L HA 0.182 4.524 4.340 0.002 0.000 0.271 41 L C 0.466 177.504 176.870 0.280 0.000 1.148 41 L CA -0.589 54.371 54.840 0.200 0.000 0.825 41 L CB 0.338 42.490 42.059 0.155 0.000 1.117 41 L HN 0.318 nan 8.230 nan 0.000 0.456 42 N N 3.215 122.030 118.700 0.191 0.000 2.353 42 N HA 0.096 4.838 4.740 0.002 0.000 0.248 42 N C -0.281 175.406 175.510 0.295 0.000 1.240 42 N CA 0.411 53.604 53.050 0.239 0.000 0.862 42 N CB 0.609 39.097 38.487 0.002 0.000 1.086 42 N HN 0.420 nan 8.380 nan 0.000 0.453 43 M N 1.586 121.342 119.600 0.260 0.000 2.598 43 M HA 0.295 4.776 4.480 0.002 0.000 0.317 43 M C 0.127 176.730 176.300 0.505 0.000 1.201 43 M CA -0.472 54.935 55.300 0.179 0.000 0.971 43 M CB 1.732 34.157 32.600 -0.291 0.000 1.657 43 M HN 0.642 nan 8.290 nan 0.000 0.470 44 H N 0.668 119.997 119.070 0.432 0.000 3.046 44 H HA 0.404 4.961 4.556 0.002 0.000 0.363 44 H C -1.796 173.634 175.328 0.170 0.000 1.203 44 H CA -0.999 55.281 56.048 0.388 0.000 1.169 44 H CB 1.179 31.008 29.762 0.113 0.000 1.851 44 H HN 0.643 nan 8.280 nan 0.000 0.546 45 M N 3.103 122.622 119.600 -0.136 0.000 2.217 45 M HA 0.130 4.611 4.480 0.002 0.000 0.352 45 M C -0.154 176.038 176.300 -0.180 0.000 1.376 45 M CA 0.097 55.055 55.300 -0.570 0.000 1.107 45 M CB 0.004 32.220 32.600 -0.640 0.000 1.723 45 M HN 0.631 nan 8.290 nan 0.000 0.461 46 N N 4.503 123.025 118.700 -0.296 0.000 2.405 46 N HA 0.054 4.796 4.740 0.002 0.000 0.260 46 N C 0.354 175.821 175.510 -0.072 0.000 1.152 46 N CA -0.018 52.962 53.050 -0.116 0.000 0.948 46 N CB 0.798 39.197 38.487 -0.147 0.000 1.111 46 N HN 0.707 nan 8.380 nan 0.000 0.485 47 V N 3.952 123.890 119.914 0.041 0.000 2.867 47 V HA -0.204 3.918 4.120 0.002 0.000 0.260 47 V C 1.807 177.883 176.094 -0.030 0.000 1.099 47 V CA 1.550 63.847 62.300 -0.006 0.000 1.122 47 V CB -0.223 31.623 31.823 0.038 0.000 0.708 47 V HN 0.629 nan 8.190 nan 0.000 0.490 48 Q N 0.616 120.403 119.800 -0.021 0.000 2.107 48 Q HA -0.059 4.282 4.340 0.002 0.000 0.195 48 Q C 2.092 178.067 176.000 -0.043 0.000 0.964 48 Q CA 1.816 57.603 55.803 -0.026 0.000 0.833 48 Q CB -0.318 28.411 28.738 -0.014 0.000 0.910 48 Q HN 0.905 nan 8.270 nan 0.000 0.465 49 N N -1.563 117.105 118.700 -0.054 0.000 2.387 49 N HA 0.106 4.847 4.740 0.002 0.000 0.176 49 N C 0.880 176.341 175.510 -0.081 0.000 1.022 49 N CA 0.999 54.014 53.050 -0.059 0.000 0.883 49 N CB 0.218 38.674 38.487 -0.052 0.000 1.019 49 N HN 0.246 nan 8.380 nan 0.000 0.435 50 G N -0.878 107.847 108.800 -0.125 0.000 2.159 50 G HA2 -0.184 3.778 3.960 0.002 0.000 0.170 50 G HA3 -0.184 3.778 3.960 0.002 0.000 0.170 50 G C -0.516 174.248 174.900 -0.227 0.000 1.007 50 G CA -0.129 44.870 45.100 -0.168 0.000 0.672 50 G HN 0.433 nan 8.290 nan 0.000 0.507 51 K N -0.902 119.364 120.400 -0.222 0.000 2.238 51 K HA 0.603 4.924 4.320 0.002 0.000 0.239 51 K C -0.602 175.809 176.600 -0.315 0.000 0.987 51 K CA -1.037 55.129 56.287 -0.201 0.000 0.857 51 K CB 1.363 33.821 32.500 -0.069 0.000 1.154 51 K HN 0.093 nan 8.250 nan 0.000 0.439 52 W N 1.412 122.629 121.300 -0.138 0.000 2.272 52 W HA 0.191 4.852 4.660 0.002 0.000 0.318 52 W C -0.104 176.255 176.519 -0.267 0.000 1.255 52 W CA -0.014 57.201 57.345 -0.218 0.000 1.200 52 W CB 0.647 29.974 29.460 -0.222 0.000 1.170 52 W HN 0.375 nan 8.180 nan 0.000 0.549 53 D N 0.644 120.930 120.400 -0.190 0.000 2.450 53 D HA 0.362 5.003 4.640 0.002 0.000 0.238 53 D C -0.668 175.576 176.300 -0.094 0.000 1.020 53 D CA -0.762 53.125 54.000 -0.188 0.000 1.010 53 D CB 1.940 42.584 40.800 -0.260 0.000 1.342 53 D HN 0.146 nan 8.370 nan 0.000 0.530 54 S N -0.566 115.151 115.700 0.027 0.000 2.713 54 S HA 0.200 4.672 4.470 0.002 0.000 0.283 54 S C -0.566 174.174 174.600 0.233 0.000 1.161 54 S CA -0.638 57.628 58.200 0.110 0.000 0.999 54 S CB 1.004 64.241 63.200 0.062 0.000 1.039 54 S HN 0.392 nan 8.310 nan 0.000 0.548 55 D N 2.276 122.827 120.400 0.250 0.000 2.662 55 D HA 0.065 4.706 4.640 0.002 0.000 0.237 55 D C -1.507 174.878 176.300 0.142 0.000 1.154 55 D CA -0.764 53.381 54.000 0.241 0.000 0.861 55 D CB 0.772 41.707 40.800 0.225 0.000 1.146 55 D HN 0.193 nan 8.370 nan 0.000 0.518 56 P HA -0.226 nan 4.420 nan 0.000 0.218 56 P C 0.929 178.250 177.300 0.036 0.000 1.152 56 P CA 1.697 64.818 63.100 0.035 0.000 0.857 56 P CB 0.036 31.706 31.700 -0.051 0.000 0.787 57 S N -2.683 113.044 115.700 0.045 0.000 2.556 57 S HA 0.297 4.768 4.470 0.002 0.000 0.216 57 S C 1.593 176.222 174.600 0.049 0.000 0.970 57 S CA 0.310 58.534 58.200 0.040 0.000 0.912 57 S CB -1.039 62.184 63.200 0.039 0.000 0.790 57 S HN 0.301 nan 8.310 nan 0.000 0.504 58 G N 1.536 110.375 108.800 0.065 0.000 2.233 58 G HA2 -0.337 3.624 3.960 0.002 0.000 0.270 58 G HA3 -0.337 3.624 3.960 0.002 0.000 0.270 58 G C 0.677 175.612 174.900 0.058 0.000 1.011 58 G CA 1.129 46.267 45.100 0.065 0.000 0.762 58 G HN 1.165 nan 8.290 nan 0.000 0.511 59 T N -4.035 110.554 114.554 0.059 0.000 2.958 59 T HA 0.358 4.709 4.350 0.002 0.000 0.256 59 T C 0.735 175.455 174.700 0.032 0.000 0.983 59 T CA 0.121 62.247 62.100 0.043 0.000 0.924 59 T CB 0.644 69.534 68.868 0.035 0.000 1.136 59 T HN 0.170 nan 8.240 nan 0.000 0.506 60 K N 4.263 124.686 120.400 0.038 0.000 2.312 60 K HA 0.394 4.715 4.320 0.002 0.000 0.287 60 K C 0.603 177.160 176.600 -0.072 0.000 1.062 60 K CA 0.026 56.294 56.287 -0.031 0.000 0.934 60 K CB 1.127 33.597 32.500 -0.049 0.000 1.027 60 K HN 0.619 nan 8.250 nan 0.000 0.478 61 T N -1.874 112.631 114.554 -0.082 0.000 2.910 61 T HA 0.263 4.615 4.350 0.002 0.000 0.279 61 T C 0.897 175.529 174.700 -0.112 0.000 0.989 61 T CA -0.963 61.104 62.100 -0.055 0.000 0.968 61 T CB 0.597 69.452 68.868 -0.023 0.000 1.135 61 T HN 0.722 nan 8.240 nan 0.000 0.562 62 c N 0.783 119.346 118.600 -0.062 0.000 2.550 62 c HA 0.468 5.039 4.570 0.002 0.000 0.406 62 c C 0.443 174.467 174.090 -0.109 0.000 1.366 62 c CA -1.049 55.233 56.329 -0.078 0.000 1.712 62 c CB -2.014 40.457 42.510 -0.066 0.000 2.613 62 c HN 0.703 nan 8.230 nan 0.000 0.608 63 I N 2.973 123.467 120.570 -0.127 0.000 2.562 63 I HA 0.307 4.479 4.170 0.002 0.000 0.301 63 I C 0.945 176.999 176.117 -0.104 0.000 1.003 63 I CA 0.013 61.239 61.300 -0.122 0.000 1.127 63 I CB 1.520 39.432 38.000 -0.147 0.000 1.304 63 I HN 0.763 nan 8.210 nan 0.000 0.446 64 D N 2.523 122.876 120.400 -0.078 0.000 2.398 64 D HA 0.036 4.677 4.640 0.002 0.000 0.210 64 D C 0.154 176.425 176.300 -0.049 0.000 1.094 64 D CA 0.393 54.358 54.000 -0.059 0.000 0.839 64 D CB 0.761 41.535 40.800 -0.043 0.000 0.963 64 D HN 0.687 nan 8.370 nan 0.000 0.506 65 T N -1.994 112.526 114.554 -0.057 0.000 2.912 65 T HA 0.377 4.728 4.350 0.002 0.000 0.288 65 T C 0.930 175.597 174.700 -0.055 0.000 1.030 65 T CA -0.659 61.417 62.100 -0.038 0.000 1.020 65 T CB 2.549 71.403 68.868 -0.024 0.000 1.056 65 T HN -0.374 nan 8.240 nan 0.000 0.480 66 K N 0.727 121.113 120.400 -0.024 0.000 2.097 66 K HA -0.070 4.251 4.320 0.002 0.000 0.206 66 K C 2.393 178.988 176.600 -0.008 0.000 1.049 66 K CA 1.563 57.842 56.287 -0.014 0.000 0.933 66 K CB -0.148 32.376 32.500 0.039 0.000 0.717 66 K HN 0.812 nan 8.250 nan 0.000 0.442 67 E N -0.685 119.513 120.200 -0.003 0.000 2.106 67 E HA -0.115 4.237 4.350 0.002 0.000 0.192 67 E C 2.036 178.641 176.600 0.009 0.000 0.984 67 E CA 1.548 57.952 56.400 0.006 0.000 0.806 67 E CB -0.670 29.032 29.700 0.003 0.000 0.750 67 E HN 0.316 nan 8.360 nan 0.000 0.458 68 G N 1.891 110.687 108.800 -0.007 0.000 2.402 68 G HA2 -0.133 3.829 3.960 0.002 0.000 0.216 68 G HA3 -0.133 3.829 3.960 0.002 0.000 0.216 68 G C 1.786 176.697 174.900 0.018 0.000 1.162 68 G CA 0.764 45.864 45.100 -0.000 0.000 0.777 68 G HN 0.211 nan 8.290 nan 0.000 0.539 69 I N 0.168 120.719 120.570 -0.032 0.000 2.252 69 I HA -0.106 4.066 4.170 0.002 0.000 0.245 69 I C 2.565 178.727 176.117 0.074 0.000 1.102 69 I CA 0.564 61.847 61.300 -0.027 0.000 1.385 69 I CB -0.214 37.638 38.000 -0.247 0.000 1.064 69 I HN 0.172 nan 8.210 nan 0.000 0.414 70 L N 0.820 122.076 121.223 0.055 0.000 2.046 70 L HA -0.237 4.104 4.340 0.002 0.000 0.208 70 L C 2.482 179.403 176.870 0.085 0.000 1.077 70 L CA 1.851 56.739 54.840 0.080 0.000 0.747 70 L CB -0.714 41.382 42.059 0.063 0.000 0.896 70 L HN 0.227 nan 8.230 nan 0.000 0.432 71 Q N -1.764 118.084 119.800 0.080 0.000 2.050 71 Q HA -0.270 4.071 4.340 0.002 0.000 0.202 71 Q C 2.206 178.269 176.000 0.105 0.000 0.980 71 Q CA 2.113 57.963 55.803 0.078 0.000 0.840 71 Q CB -0.514 28.266 28.738 0.070 0.000 0.898 71 Q HN 0.596 nan 8.270 nan 0.000 0.424 72 Y N 0.689 120.995 120.300 0.010 0.000 2.128 72 Y HA -0.319 4.233 4.550 0.002 0.000 0.284 72 Y C 2.351 178.271 175.900 0.032 0.000 1.154 72 Y CA 0.949 59.054 58.100 0.007 0.000 1.149 72 Y CB -0.698 37.768 38.460 0.010 0.000 0.976 72 Y HN 0.168 nan 8.280 nan 0.000 0.505 73 c N 0.416 119.040 118.600 0.040 0.000 2.398 73 c HA -0.269 4.302 4.570 0.002 0.000 0.276 73 c C 2.684 176.821 174.090 0.078 0.000 1.222 73 c CA 1.765 58.149 56.329 0.093 0.000 1.746 73 c CB -1.161 41.455 42.510 0.176 0.000 2.039 73 c HN 0.642 nan 8.230 nan 0.000 0.470 74 Q N -0.014 119.811 119.800 0.041 0.000 2.167 74 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 74 Q C 2.004 177.980 176.000 -0.040 0.000 0.970 74 Q CA 1.351 57.172 55.803 0.029 0.000 0.855 74 Q CB -0.186 28.571 28.738 0.031 0.000 0.911 74 Q HN 0.726 nan 8.270 nan 0.000 0.438 75 E N 0.188 120.322 120.200 -0.110 0.000 2.047 75 E HA -0.132 4.219 4.350 0.002 0.000 0.191 75 E C 2.066 178.493 176.600 -0.289 0.000 0.987 75 E CA 1.236 57.542 56.400 -0.157 0.000 0.799 75 E CB 0.071 29.693 29.700 -0.131 0.000 0.752 75 E HN 0.086 nan 8.360 nan 0.000 0.449 76 V N 0.346 119.945 119.914 -0.525 0.000 2.626 76 V HA -0.196 3.926 4.120 0.002 0.000 0.252 76 V C 0.390 176.001 176.094 -0.805 0.000 1.067 76 V CA 1.359 63.167 62.300 -0.820 0.000 1.081 76 V CB -0.368 30.706 31.823 -1.248 0.000 0.686 76 V HN 0.263 nan 8.190 nan 0.000 0.468 77 Y N -0.011 120.171 120.300 -0.195 0.000 2.495 77 Y HA 0.344 4.895 4.550 0.002 0.000 0.362 77 Y C -1.443 174.409 175.900 -0.079 0.000 0.956 77 Y CA -2.542 55.491 58.100 -0.112 0.000 1.127 77 Y CB 0.385 38.797 38.460 -0.080 0.000 1.173 77 Y HN 0.158 nan 8.280 nan 0.000 0.639 78 P HA -0.178 nan 4.420 nan 0.000 0.221 78 P C 0.226 177.541 177.300 0.024 0.000 1.145 78 P CA 1.427 64.531 63.100 0.006 0.000 0.795 78 P CB 0.436 32.120 31.700 -0.027 0.000 0.775 79 E N -0.594 119.629 120.200 0.039 0.000 2.489 79 E HA 0.132 4.484 4.350 0.002 0.000 0.193 79 E C 0.715 177.333 176.600 0.030 0.000 1.057 79 E CA 0.214 56.632 56.400 0.030 0.000 0.866 79 E CB -0.570 29.146 29.700 0.028 0.000 0.916 79 E HN 0.320 nan 8.360 nan 0.000 0.500 80 L N 0.703 121.952 121.223 0.044 0.000 2.333 80 L HA 0.370 4.711 4.340 0.002 0.000 0.269 80 L C 0.075 176.956 176.870 0.018 0.000 1.010 80 L CA -1.026 53.824 54.840 0.016 0.000 0.818 80 L CB 1.940 43.990 42.059 -0.014 0.000 1.306 80 L HN -0.067 nan 8.230 nan 0.000 0.430 81 Q N 3.067 122.871 119.800 0.007 0.000 2.681 81 Q HA 0.235 4.576 4.340 0.002 0.000 0.222 81 Q C -0.760 175.251 176.000 0.018 0.000 1.258 81 Q CA -0.657 55.155 55.803 0.015 0.000 1.014 81 Q CB 0.332 29.078 28.738 0.013 0.000 1.384 81 Q HN 0.395 nan 8.270 nan 0.000 0.570 82 I N 3.514 124.100 120.570 0.027 0.000 2.533 82 I HA -0.016 4.156 4.170 0.002 0.000 0.284 82 I C 1.424 177.572 176.117 0.052 0.000 1.109 82 I CA 0.489 61.811 61.300 0.036 0.000 1.412 82 I CB 0.747 38.779 38.000 0.053 0.000 1.396 82 I HN 0.566 nan 8.210 nan 0.000 0.543 83 T N 1.490 116.085 114.554 0.067 0.000 3.003 83 T HA 0.244 4.595 4.350 0.002 0.000 0.261 83 T C 0.611 175.366 174.700 0.092 0.000 1.003 83 T CA -0.250 61.895 62.100 0.075 0.000 0.917 83 T CB 0.391 69.308 68.868 0.080 0.000 1.084 83 T HN 0.552 nan 8.240 nan 0.000 0.522 84 N N 0.205 118.977 118.700 0.120 0.000 3.355 84 N HA 0.447 5.188 4.740 0.002 0.000 0.238 84 N C -2.030 173.591 175.510 0.184 0.000 1.466 84 N CA -0.068 53.067 53.050 0.142 0.000 0.882 84 N CB 1.861 40.456 38.487 0.180 0.000 1.406 84 N HN 0.284 nan 8.380 nan 0.000 0.500 85 V N -2.005 118.043 119.914 0.224 0.000 3.159 85 V HA 0.952 5.073 4.120 0.002 0.000 0.308 85 V C -1.000 175.318 176.094 0.373 0.000 1.190 85 V CA -0.713 61.753 62.300 0.277 0.000 1.037 85 V CB 1.576 33.558 31.823 0.266 0.000 1.060 85 V HN 0.475 nan 8.190 nan 0.000 0.437 86 V N 0.743 120.865 119.914 0.347 0.000 2.950 86 V HA 0.566 4.688 4.120 0.002 0.000 0.295 86 V C -0.639 175.446 176.094 -0.015 0.000 1.297 86 V CA -0.264 62.201 62.300 0.276 0.000 0.962 86 V CB 2.201 34.190 31.823 0.277 0.000 1.081 86 V HN 1.193 nan 8.190 nan 0.000 0.432 87 E N 3.340 123.338 120.200 -0.337 0.000 2.437 87 E HA 0.519 4.871 4.350 0.002 0.000 0.263 87 E C 0.468 176.741 176.600 -0.545 0.000 1.030 87 E CA 0.815 56.782 56.400 -0.723 0.000 0.934 87 E CB 0.853 30.008 29.700 -0.908 0.000 0.943 87 E HN 1.044 nan 8.360 nan 0.000 0.444 88 A N 2.389 124.985 122.820 -0.373 0.000 2.313 88 A HA 0.147 4.468 4.320 0.002 0.000 0.261 88 A C 0.533 177.988 177.584 -0.215 0.000 1.090 88 A CA -0.499 51.406 52.037 -0.220 0.000 0.807 88 A CB 0.319 19.251 19.000 -0.114 0.000 1.055 88 A HN 0.641 nan 8.150 nan 0.000 0.492 89 N N -0.088 118.511 118.700 -0.168 0.000 2.446 89 N HA 0.005 4.747 4.740 0.002 0.000 0.179 89 N C 0.055 175.531 175.510 -0.057 0.000 1.054 89 N CA 0.678 53.652 53.050 -0.127 0.000 0.905 89 N CB 0.107 38.378 38.487 -0.360 0.000 0.973 89 N HN 0.755 nan 8.380 nan 0.000 0.448 90 Q N -0.117 119.637 119.800 -0.078 0.000 2.416 90 Q HA 0.484 4.826 4.340 0.002 0.000 0.281 90 Q C -3.241 172.668 176.000 -0.152 0.000 1.067 90 Q CA -1.957 53.803 55.803 -0.072 0.000 0.809 90 Q CB 1.887 30.611 28.738 -0.022 0.000 1.418 90 Q HN -0.128 nan 8.270 nan 0.000 0.411 91 P HA 0.340 nan 4.420 nan 0.000 0.274 91 P C -0.553 176.404 177.300 -0.572 0.000 1.246 91 P CA -0.304 62.438 63.100 -0.597 0.000 0.795 91 P CB 1.008 32.038 31.700 -1.117 0.000 1.006 92 V N -0.017 119.664 119.914 -0.389 0.000 3.040 92 V HA 0.399 4.520 4.120 0.002 0.000 0.312 92 V C 0.266 176.488 176.094 0.214 0.000 1.115 92 V CA -0.572 61.736 62.300 0.014 0.000 0.998 92 V CB 2.090 33.968 31.823 0.092 0.000 1.042 92 V HN 0.503 nan 8.190 nan 0.000 0.433 93 T N 4.619 119.415 114.554 0.403 0.000 2.767 93 T HA 0.619 4.970 4.350 0.002 0.000 0.288 93 T C -0.578 174.208 174.700 0.143 0.000 0.963 93 T CA -0.129 62.196 62.100 0.376 0.000 1.019 93 T CB 0.179 69.192 68.868 0.243 0.000 0.923 93 T HN 0.324 nan 8.240 nan 0.000 0.468 94 I N 3.832 124.503 120.570 0.168 0.000 2.465 94 I HA 0.415 4.586 4.170 0.002 0.000 0.291 94 I C 0.156 176.364 176.117 0.151 0.000 1.014 94 I CA -0.816 60.456 61.300 -0.046 0.000 1.093 94 I CB 1.949 39.716 38.000 -0.389 0.000 1.267 94 I HN 0.580 nan 8.210 nan 0.000 0.431 95 Q N 3.971 123.750 119.800 -0.035 0.000 2.297 95 Q HA 0.468 4.809 4.340 0.002 0.000 0.269 95 Q C -0.443 175.514 176.000 -0.071 0.000 1.051 95 Q CA -0.807 55.015 55.803 0.030 0.000 0.869 95 Q CB 1.632 30.380 28.738 0.016 0.000 1.346 95 Q HN 0.502 nan 8.270 nan 0.000 0.457 96 N N 0.018 118.744 118.700 0.043 0.000 2.780 96 N HA -0.151 4.590 4.740 0.002 0.000 0.247 96 N C -1.821 173.691 175.510 0.004 0.000 1.076 96 N CA 0.594 53.657 53.050 0.021 0.000 0.688 96 N CB -1.098 37.375 38.487 -0.024 0.000 0.957 96 N HN 0.481 nan 8.380 nan 0.000 0.551 97 W N 0.543 121.825 121.300 -0.030 0.000 2.266 97 W HA 0.303 4.964 4.660 0.002 0.000 0.317 97 W C 1.055 177.569 176.519 -0.007 0.000 1.310 97 W CA -0.317 57.017 57.345 -0.017 0.000 1.207 97 W CB 0.578 30.008 29.460 -0.050 0.000 1.199 97 W HN 0.092 nan 8.180 nan 0.000 0.544 98 c N 3.130 121.854 118.600 0.206 0.000 2.362 98 c HA 0.546 5.117 4.570 0.002 0.000 0.363 98 c C 0.397 174.576 174.090 0.148 0.000 1.220 98 c CA -1.039 55.373 56.329 0.138 0.000 2.379 98 c CB 0.891 43.458 42.510 0.096 0.000 2.351 98 c HN 0.598 nan 8.230 nan 0.000 0.582 99 K N 1.146 121.606 120.400 0.100 0.000 2.270 99 K HA 0.349 4.670 4.320 0.002 0.000 0.255 99 K C -0.082 176.558 176.600 0.066 0.000 0.936 99 K CA -0.516 55.821 56.287 0.083 0.000 0.809 99 K CB 0.846 33.382 32.500 0.059 0.000 1.131 99 K HN 0.735 nan 8.250 nan 0.000 0.427 100 R N 2.340 122.877 120.500 0.060 0.000 2.502 100 R HA -0.020 4.321 4.340 0.002 0.000 0.292 100 R C 0.529 176.852 176.300 0.037 0.000 0.998 100 R CA 2.049 58.177 56.100 0.047 0.000 1.056 100 R CB -0.132 30.191 30.300 0.038 0.000 0.939 100 R HN 1.009 nan 8.270 nan 0.000 0.411 101 G N 3.910 112.731 108.800 0.034 0.000 2.812 101 G HA2 -0.357 3.605 3.960 0.002 0.000 0.219 101 G HA3 -0.357 3.605 3.960 0.002 0.000 0.219 101 G C 0.268 175.185 174.900 0.029 0.000 1.275 101 G CA 0.263 45.380 45.100 0.028 0.000 0.769 101 G HN 0.664 nan 8.290 nan 0.000 0.527 102 R N 1.608 122.128 120.500 0.032 0.000 2.570 102 R HA 0.381 4.723 4.340 0.002 0.000 0.277 102 R C 1.763 178.083 176.300 0.033 0.000 1.039 102 R CA 0.342 56.461 56.100 0.032 0.000 1.065 102 R CB 0.407 30.729 30.300 0.036 0.000 0.964 102 R HN 0.264 nan 8.270 nan 0.000 0.428 103 K N 2.363 122.780 120.400 0.029 0.000 2.076 103 K HA -0.102 4.219 4.320 0.002 0.000 0.204 103 K C 0.431 177.049 176.600 0.030 0.000 1.051 103 K CA 1.034 57.337 56.287 0.027 0.000 0.949 103 K CB 0.026 32.539 32.500 0.022 0.000 0.726 103 K HN 0.617 nan 8.250 nan 0.000 0.443 104 Q N 0.965 120.783 119.800 0.031 0.000 2.294 104 Q HA 0.106 4.448 4.340 0.002 0.000 0.257 104 Q C -1.171 174.855 176.000 0.043 0.000 0.955 104 Q CA -0.274 55.548 55.803 0.033 0.000 0.936 104 Q CB 0.837 29.593 28.738 0.030 0.000 1.188 104 Q HN 0.148 nan 8.270 nan 0.000 0.420 105 c N 6.042 124.669 118.600 0.045 0.000 2.125 105 c HA 0.326 4.897 4.570 0.002 0.000 0.355 105 c C -0.023 174.103 174.090 0.059 0.000 1.047 105 c CA -0.925 55.440 56.329 0.060 0.000 1.501 105 c CB -1.024 41.517 42.510 0.051 0.000 1.783 105 c HN 0.706 nan 8.230 nan 0.000 0.455 106 K N 1.432 121.873 120.400 0.068 0.000 2.451 106 K HA 0.112 4.433 4.320 0.002 0.000 0.280 106 K C 0.519 177.171 176.600 0.088 0.000 1.020 106 K CA 0.385 56.714 56.287 0.071 0.000 1.008 106 K CB 0.365 32.915 32.500 0.085 0.000 0.917 106 K HN 0.524 nan 8.250 nan 0.000 0.478 107 T N 3.546 118.132 114.554 0.054 0.000 3.826 107 T HA -0.059 4.293 4.350 0.002 0.000 0.239 107 T C -0.137 174.587 174.700 0.040 0.000 1.007 107 T CA 0.175 62.300 62.100 0.041 0.000 1.171 107 T CB -0.664 68.208 68.868 0.006 0.000 1.153 107 T HN 0.380 nan 8.240 nan 0.000 0.854 108 H N 3.659 122.693 119.070 -0.060 0.000 2.539 108 H HA 0.311 4.869 4.556 0.002 0.000 0.247 108 H C -2.738 172.382 175.328 -0.348 0.000 1.363 108 H CA -2.895 53.044 56.048 -0.182 0.000 1.371 108 H CB 0.488 30.132 29.762 -0.197 0.000 1.438 108 H HN 0.215 nan 8.280 nan 0.000 0.523 109 P HA -0.076 nan 4.420 nan 0.000 0.263 109 P C -0.531 176.641 177.300 -0.213 0.000 1.162 109 P CA 1.035 64.097 63.100 -0.064 0.000 0.758 109 P CB 0.281 31.945 31.700 -0.059 0.000 0.773 110 H N 1.780 120.962 119.070 0.186 0.000 2.771 110 H HA 0.322 4.879 4.556 0.002 0.000 0.361 110 H C -0.989 174.532 175.328 0.322 0.000 1.108 110 H CA -0.561 55.557 56.048 0.117 0.000 1.201 110 H CB 1.063 30.632 29.762 -0.321 0.000 1.681 110 H HN 0.351 nan 8.280 nan 0.000 0.534 111 F N 3.833 123.930 119.950 0.244 0.000 2.391 111 F HA 0.389 4.918 4.527 0.003 0.000 0.359 111 F C -0.007 175.892 175.800 0.165 0.000 1.122 111 F CA -0.705 57.394 58.000 0.166 0.000 1.120 111 F CB 0.459 39.536 39.000 0.127 0.000 1.142 111 F HN 0.269 nan 8.300 nan 0.000 0.483 112 V N 3.526 123.473 119.914 0.056 0.000 3.078 112 V HA 0.571 4.693 4.120 0.002 0.000 0.311 112 V C -0.889 175.133 176.094 -0.119 0.000 1.138 112 V CA -1.120 61.184 62.300 0.006 0.000 1.007 112 V CB 2.042 33.958 31.823 0.154 0.000 1.045 112 V HN 0.494 nan 8.190 nan 0.000 0.432 113 I N 3.978 124.492 120.570 -0.093 0.000 2.297 113 I HA 0.566 4.737 4.170 0.002 0.000 0.291 113 I C -2.117 173.956 176.117 -0.073 0.000 1.033 113 I CA -1.670 59.554 61.300 -0.127 0.000 1.253 113 I CB 0.978 38.884 38.000 -0.157 0.000 1.396 113 I HN 0.606 nan 8.210 nan 0.000 0.476 114 P HA 0.179 nan 4.420 nan 0.000 0.274 114 P C -1.397 175.910 177.300 0.011 0.000 1.256 114 P CA -0.231 62.950 63.100 0.136 0.000 0.795 114 P CB 0.392 32.272 31.700 0.300 0.000 1.038 115 Y N 0.044 120.442 120.300 0.164 0.000 2.328 115 Y HA 0.372 4.923 4.550 0.002 0.000 0.337 115 Y C 0.911 176.897 175.900 0.145 0.000 0.966 115 Y CA -0.376 57.800 58.100 0.127 0.000 1.136 115 Y CB 1.270 39.819 38.460 0.147 0.000 1.170 115 Y HN 0.065 nan 8.280 nan 0.000 0.470 116 R N 2.175 122.784 120.500 0.182 0.000 2.389 116 R HA 0.337 4.679 4.340 0.002 0.000 0.295 116 R C -0.989 175.401 176.300 0.150 0.000 1.075 116 R CA -0.360 55.817 56.100 0.128 0.000 1.005 116 R CB 0.389 30.718 30.300 0.049 0.000 0.987 116 R HN 0.600 nan 8.270 nan 0.000 0.452 117 c N 5.608 124.259 118.600 0.085 0.000 2.227 117 c HA 0.246 4.818 4.570 0.002 0.000 0.333 117 c C 0.600 174.699 174.090 0.015 0.000 1.145 117 c CA -0.860 55.507 56.329 0.063 0.000 1.643 117 c CB -1.223 41.276 42.510 -0.018 0.000 2.185 117 c HN 0.648 nan 8.230 nan 0.000 0.497 118 L N 3.775 125.048 121.223 0.083 0.000 2.455 118 L HA 0.305 4.647 4.340 0.002 0.000 0.272 118 L C 0.128 177.024 176.870 0.042 0.000 1.174 118 L CA 0.159 55.044 54.840 0.075 0.000 0.869 118 L CB 0.228 42.404 42.059 0.194 0.000 1.130 118 L HN 0.369 nan 8.230 nan 0.000 0.474 119 V N 3.019 122.930 119.914 -0.005 0.000 2.483 119 V HA 0.671 4.792 4.120 0.002 0.000 0.295 119 V C 0.885 176.981 176.094 0.004 0.000 1.035 119 V CA 0.164 62.456 62.300 -0.014 0.000 0.896 119 V CB 0.983 32.771 31.823 -0.057 0.000 0.986 119 V HN 1.076 nan 8.190 nan 0.000 0.447 120 G N 3.761 112.572 108.800 0.019 0.000 2.581 120 G HA2 -0.280 3.681 3.960 0.002 0.000 0.291 120 G HA3 -0.280 3.681 3.960 0.002 0.000 0.291 120 G C 0.104 175.039 174.900 0.058 0.000 1.277 120 G CA 0.496 45.612 45.100 0.027 0.000 0.959 120 G HN 0.942 nan 8.290 nan 0.000 0.554 121 E N -0.107 120.123 120.200 0.050 0.000 2.376 121 E HA 0.305 4.657 4.350 0.002 0.000 0.266 121 E C 0.035 176.701 176.600 0.110 0.000 1.009 121 E CA -0.502 55.948 56.400 0.085 0.000 0.902 121 E CB 0.189 29.923 29.700 0.057 0.000 0.972 121 E HN 0.423 nan 8.360 nan 0.000 0.439 122 F N 4.627 124.598 119.950 0.035 0.000 2.529 122 F HA 0.199 4.728 4.527 0.002 0.000 0.365 122 F C -0.755 175.066 175.800 0.034 0.000 1.102 122 F CA -0.023 58.006 58.000 0.049 0.000 1.271 122 F CB 0.628 39.679 39.000 0.086 0.000 1.120 122 F HN 0.114 nan 8.300 nan 0.000 0.579 123 V N 5.351 124.834 119.914 -0.719 0.000 2.733 123 V HA 0.231 4.352 4.120 0.002 0.000 0.306 123 V C -0.648 174.998 176.094 -0.747 0.000 1.084 123 V CA -0.958 61.082 62.300 -0.434 0.000 0.905 123 V CB 1.896 33.578 31.823 -0.235 0.000 1.010 123 V HN 0.921 nan 8.190 nan 0.000 0.424 124 S N 2.651 118.173 115.700 -0.297 0.000 2.568 124 S HA 0.205 4.676 4.470 0.002 0.000 0.282 124 S C -0.166 174.337 174.600 -0.161 0.000 1.338 124 S CA -0.652 57.461 58.200 -0.145 0.000 1.045 124 S CB 0.365 63.632 63.200 0.112 0.000 0.873 124 S HN 0.684 nan 8.310 nan 0.000 0.516 125 D N 1.505 121.833 120.400 -0.119 0.000 2.443 125 D HA 0.369 5.011 4.640 0.002 0.000 0.239 125 D C 0.370 176.645 176.300 -0.042 0.000 1.136 125 D CA 0.423 54.365 54.000 -0.095 0.000 0.879 125 D CB 0.527 41.279 40.800 -0.080 0.000 1.195 125 D HN 0.830 nan 8.370 nan 0.000 0.443 126 A N 2.619 125.403 122.820 -0.059 0.000 2.363 126 A HA 0.515 4.837 4.320 0.002 0.000 0.270 126 A C -0.130 177.444 177.584 -0.016 0.000 1.121 126 A CA -0.441 51.566 52.037 -0.051 0.000 0.800 126 A CB 0.233 19.193 19.000 -0.067 0.000 1.052 126 A HN 0.521 nan 8.150 nan 0.000 0.493 127 L N 2.488 123.719 121.223 0.012 0.000 2.346 127 L HA 0.459 4.800 4.340 0.002 0.000 0.274 127 L C -0.582 176.323 176.870 0.058 0.000 1.007 127 L CA -0.582 54.301 54.840 0.072 0.000 0.818 127 L CB 1.683 43.867 42.059 0.209 0.000 1.284 127 L HN 0.574 nan 8.230 nan 0.000 0.424 128 L N 3.048 124.324 121.223 0.089 0.000 2.305 128 L HA 0.343 4.684 4.340 0.002 0.000 0.281 128 L C -0.431 176.529 176.870 0.150 0.000 1.085 128 L CA -0.527 54.370 54.840 0.093 0.000 0.813 128 L CB 1.517 43.642 42.059 0.111 0.000 1.157 128 L HN 0.306 nan 8.230 nan 0.000 0.436 129 V N 5.059 125.026 119.914 0.088 0.000 2.275 129 V HA 0.270 4.391 4.120 0.002 0.000 0.272 129 V C -1.759 174.356 176.094 0.034 0.000 1.028 129 V CA -1.508 60.849 62.300 0.095 0.000 0.810 129 V CB 0.772 32.641 31.823 0.078 0.000 1.043 129 V HN 0.643 nan 8.190 nan 0.000 0.453 130 P HA 0.164 nan 4.420 nan 0.000 0.269 130 P C -0.352 176.930 177.300 -0.029 0.000 1.215 130 P CA -0.382 62.687 63.100 -0.052 0.000 0.780 130 P CB 0.674 32.282 31.700 -0.154 0.000 0.898 131 D N 2.737 123.123 120.400 -0.023 0.000 2.571 131 D HA -0.082 4.560 4.640 0.002 0.000 0.231 131 D C 1.104 177.398 176.300 -0.011 0.000 1.133 131 D CA 0.726 54.718 54.000 -0.013 0.000 0.862 131 D CB 0.180 40.973 40.800 -0.012 0.000 1.179 131 D HN 0.325 nan 8.370 nan 0.000 0.474 132 K N -1.124 119.275 120.400 -0.001 0.000 3.584 132 K HA -0.174 4.147 4.320 0.002 0.000 0.300 132 K C 0.003 176.609 176.600 0.009 0.000 1.285 132 K CA 0.612 56.901 56.287 0.003 0.000 1.008 132 K CB -2.282 30.218 32.500 -0.001 0.000 1.271 132 K HN 0.512 nan 8.250 nan 0.000 0.447 133 c N 1.392 119.999 118.600 0.012 0.000 2.347 133 c HA 0.527 5.098 4.570 0.002 0.000 0.366 133 c C 0.811 174.929 174.090 0.046 0.000 1.241 133 c CA -0.675 55.671 56.329 0.028 0.000 2.360 133 c CB 0.981 43.508 42.510 0.028 0.000 2.290 133 c HN 0.168 nan 8.230 nan 0.000 0.587 134 K N 0.322 120.754 120.400 0.054 0.000 2.371 134 K HA 0.447 4.769 4.320 0.002 0.000 0.251 134 K C -1.286 175.351 176.600 0.062 0.000 0.934 134 K CA -0.285 56.035 56.287 0.055 0.000 0.798 134 K CB 2.055 34.564 32.500 0.015 0.000 1.204 134 K HN 0.612 nan 8.250 nan 0.000 0.427 135 F N 4.275 124.183 119.950 -0.070 0.000 2.411 135 F HA 0.385 4.913 4.527 0.002 0.000 0.355 135 F C -0.945 174.741 175.800 -0.189 0.000 1.117 135 F CA -0.423 57.514 58.000 -0.105 0.000 1.139 135 F CB 0.395 39.370 39.000 -0.041 0.000 1.120 135 F HN 0.275 nan 8.300 nan 0.000 0.493 136 L N 5.247 125.872 121.223 -0.996 0.000 2.279 136 L HA 0.632 4.973 4.340 0.002 0.000 0.262 136 L C -1.310 174.855 176.870 -1.175 0.000 1.019 136 L CA -1.220 52.988 54.840 -1.053 0.000 0.823 136 L CB 2.509 43.826 42.059 -1.236 0.000 1.358 136 L HN 0.750 nan 8.230 nan 0.000 0.432 137 H N -1.296 117.376 119.070 -0.663 0.000 3.085 137 H HA 0.597 5.154 4.556 0.002 0.000 0.356 137 H C -1.777 173.537 175.328 -0.024 0.000 1.178 137 H CA -0.898 54.976 56.048 -0.289 0.000 1.214 137 H CB 1.275 30.884 29.762 -0.254 0.000 1.881 137 H HN 0.415 nan 8.280 nan 0.000 0.538 138 Q N 1.550 121.448 119.800 0.162 0.000 2.347 138 Q HA 0.518 4.860 4.340 0.002 0.000 0.271 138 Q C -1.227 174.805 176.000 0.054 0.000 1.064 138 Q CA -0.979 54.902 55.803 0.130 0.000 0.800 138 Q CB 2.894 31.769 28.738 0.228 0.000 1.304 138 Q HN 0.731 nan 8.270 nan 0.000 0.438 139 E N 0.975 121.224 120.200 0.082 0.000 2.433 139 E HA 0.631 4.983 4.350 0.002 0.000 0.278 139 E C -1.309 175.368 176.600 0.128 0.000 0.976 139 E CA -0.909 55.506 56.400 0.025 0.000 0.793 139 E CB 2.188 31.905 29.700 0.028 0.000 1.311 139 E HN 0.273 nan 8.360 nan 0.000 0.460 140 R N 1.177 121.768 120.500 0.152 0.000 2.659 140 R HA 0.229 4.571 4.340 0.002 0.000 0.290 140 R C 0.068 176.450 176.300 0.136 0.000 1.253 140 R CA -0.367 55.833 56.100 0.167 0.000 1.010 140 R CB 0.742 31.186 30.300 0.240 0.000 1.236 140 R HN 0.492 nan 8.270 nan 0.000 0.413 141 M N 1.195 120.850 119.600 0.090 0.000 2.539 141 M HA -0.096 4.385 4.480 0.002 0.000 0.261 141 M C 0.579 176.920 176.300 0.069 0.000 1.069 141 M CA 1.427 56.768 55.300 0.069 0.000 1.081 141 M CB -0.688 31.942 32.600 0.050 0.000 1.412 141 M HN 0.473 nan 8.290 nan 0.000 0.482 142 D N -0.019 120.428 120.400 0.079 0.000 2.463 142 D HA 0.255 4.897 4.640 0.002 0.000 0.224 142 D C 0.139 176.481 176.300 0.070 0.000 1.174 142 D CA -0.264 53.774 54.000 0.062 0.000 0.829 142 D CB -0.386 40.442 40.800 0.047 0.000 0.993 142 D HN 0.180 nan 8.370 nan 0.000 0.497 143 V N -3.460 116.522 119.914 0.114 0.000 2.876 143 V HA 0.674 4.796 4.120 0.002 0.000 0.312 143 V C -1.026 175.162 176.094 0.157 0.000 1.085 143 V CA -1.199 61.170 62.300 0.114 0.000 0.945 143 V CB 1.745 33.661 31.823 0.155 0.000 1.017 143 V HN 0.149 nan 8.190 nan 0.000 0.428 144 c N 4.012 122.663 118.600 0.086 0.000 2.654 144 c HA 0.733 5.305 4.570 0.002 0.000 0.315 144 c C -0.384 173.733 174.090 0.044 0.000 1.054 144 c CA -0.020 56.370 56.329 0.103 0.000 1.419 144 c CB -0.217 42.310 42.510 0.028 0.000 1.889 144 c HN 1.055 nan 8.230 nan 0.000 0.447 145 E N 1.456 121.746 120.200 0.149 0.000 2.334 145 E HA 0.509 4.860 4.350 0.002 0.000 0.256 145 E C 0.127 176.845 176.600 0.197 0.000 0.958 145 E CA -0.112 56.249 56.400 -0.065 0.000 0.821 145 E CB 2.027 31.305 29.700 -0.704 0.000 1.269 145 E HN 0.734 nan 8.360 nan 0.000 0.413 146 T N -2.146 112.473 114.554 0.108 0.000 2.874 146 T HA 0.066 4.418 4.350 0.002 0.000 0.281 146 T C 1.240 176.220 174.700 0.466 0.000 0.994 146 T CA -0.354 61.923 62.100 0.295 0.000 1.015 146 T CB 0.833 69.815 68.868 0.190 0.000 1.028 146 T HN 0.544 nan 8.240 nan 0.000 0.523 147 H N 0.737 120.076 119.070 0.447 0.000 2.387 147 H HA -0.093 4.465 4.556 0.002 0.000 0.299 147 H C 1.828 177.358 175.328 0.337 0.000 1.090 147 H CA 2.005 58.309 56.048 0.428 0.000 1.332 147 H CB -0.121 29.834 29.762 0.321 0.000 1.386 147 H HN 0.539 nan 8.280 nan 0.000 0.516 148 L N 0.923 122.321 121.223 0.291 0.000 2.046 148 L HA -0.160 4.181 4.340 0.002 0.000 0.208 148 L C 2.685 179.558 176.870 0.005 0.000 1.077 148 L CA 2.466 57.401 54.840 0.158 0.000 0.747 148 L CB -1.147 41.010 42.059 0.164 0.000 0.896 148 L HN 0.341 nan 8.230 nan 0.000 0.432 149 H N -1.612 117.393 119.070 -0.109 0.000 2.290 149 H HA -0.246 4.311 4.556 0.002 0.000 0.298 149 H C 1.843 176.969 175.328 -0.338 0.000 1.087 149 H CA 2.561 58.430 56.048 -0.298 0.000 1.291 149 H CB -0.642 28.836 29.762 -0.473 0.000 1.369 149 H HN 0.492 nan 8.280 nan 0.000 0.492 150 W N -0.234 121.006 121.300 -0.099 0.000 2.425 150 W HA -0.104 4.557 4.660 0.002 0.000 0.277 150 W C 2.734 179.042 176.519 -0.351 0.000 1.231 150 W CA 1.088 58.316 57.345 -0.195 0.000 1.248 150 W CB -0.318 29.143 29.460 0.002 0.000 1.117 150 W HN 0.441 nan 8.180 nan 0.000 0.568 151 H N -0.304 118.553 119.070 -0.356 0.000 2.326 151 H HA -0.156 4.401 4.556 0.002 0.000 0.301 151 H C 1.899 176.883 175.328 -0.574 0.000 1.081 151 H CA 1.824 57.418 56.048 -0.757 0.000 1.334 151 H CB 0.056 29.430 29.762 -0.646 0.000 1.385 151 H HN -0.088 nan 8.280 nan 0.000 0.504 152 T N 0.527 114.809 114.554 -0.454 0.000 2.708 152 T HA -0.142 4.209 4.350 0.002 0.000 0.266 152 T C 2.214 176.661 174.700 -0.422 0.000 1.037 152 T CA 1.229 63.047 62.100 -0.470 0.000 1.146 152 T CB -0.477 68.156 68.868 -0.392 0.000 0.865 152 T HN 0.130 nan 8.240 nan 0.000 0.435 153 V N 1.753 121.400 119.914 -0.445 0.000 2.287 153 V HA -0.228 3.894 4.120 0.002 0.000 0.248 153 V C 2.917 178.741 176.094 -0.449 0.000 1.053 153 V CA 1.893 63.969 62.300 -0.372 0.000 1.027 153 V CB -1.246 30.425 31.823 -0.253 0.000 0.646 153 V HN 0.567 nan 8.190 nan 0.000 0.447 154 A N -0.617 121.825 122.820 -0.629 0.000 1.902 154 A HA -0.286 4.036 4.320 0.002 0.000 0.217 154 A C 2.321 179.525 177.584 -0.634 0.000 1.181 154 A CA 2.295 53.656 52.037 -1.127 0.000 0.623 154 A CB -0.514 17.843 19.000 -1.072 0.000 0.818 154 A HN 0.535 nan 8.150 nan 0.000 0.443 155 K N -0.285 119.864 120.400 -0.419 0.000 2.026 155 K HA -0.195 4.126 4.320 0.002 0.000 0.208 155 K C 2.010 178.489 176.600 -0.202 0.000 1.048 155 K CA 1.754 57.886 56.287 -0.260 0.000 0.929 155 K CB -0.203 32.112 32.500 -0.309 0.000 0.713 155 K HN 0.630 nan 8.250 nan 0.000 0.439 156 E N -0.479 119.583 120.200 -0.229 0.000 2.049 156 E HA -0.196 4.155 4.350 0.002 0.000 0.198 156 E C 2.017 178.553 176.600 -0.107 0.000 1.007 156 E CA 1.983 58.289 56.400 -0.158 0.000 0.809 156 E CB -0.168 29.432 29.700 -0.166 0.000 0.749 156 E HN 0.342 nan 8.360 nan 0.000 0.450 157 T N 0.520 114.998 114.554 -0.127 0.000 2.665 157 T HA -0.216 4.136 4.350 0.002 0.000 0.268 157 T C 2.091 176.822 174.700 0.052 0.000 1.035 157 T CA 1.376 63.468 62.100 -0.013 0.000 1.151 157 T CB -0.440 68.466 68.868 0.064 0.000 0.862 157 T HN 0.306 nan 8.240 nan 0.000 0.438 158 c N 0.791 119.423 118.600 0.053 0.000 2.446 158 c HA 0.002 4.573 4.570 0.002 0.000 0.277 158 c C 3.253 177.367 174.090 0.040 0.000 1.275 158 c CA 0.787 57.171 56.329 0.092 0.000 1.727 158 c CB -1.230 41.347 42.510 0.113 0.000 2.010 158 c HN 0.606 nan 8.230 nan 0.000 0.486 159 S N 0.563 116.263 115.700 0.000 0.000 2.359 159 S HA -0.203 4.268 4.470 0.002 0.000 0.224 159 S C 1.746 176.343 174.600 -0.005 0.000 1.035 159 S CA 1.756 59.950 58.200 -0.009 0.000 1.018 159 S CB -0.302 62.876 63.200 -0.038 0.000 0.876 159 S HN 0.687 nan 8.310 nan 0.000 0.448 160 E N 0.370 120.564 120.200 -0.009 0.000 2.204 160 E HA -0.088 4.263 4.350 0.002 0.000 0.195 160 E C 1.854 178.458 176.600 0.008 0.000 0.990 160 E CA 0.910 57.307 56.400 -0.005 0.000 0.821 160 E CB 0.004 29.699 29.700 -0.009 0.000 0.750 160 E HN 0.474 nan 8.360 nan 0.000 0.477 161 K N 0.084 120.497 120.400 0.020 0.000 2.525 161 K HA 0.092 4.413 4.320 0.002 0.000 0.192 161 K C 0.131 176.744 176.600 0.022 0.000 1.029 161 K CA 0.152 56.454 56.287 0.025 0.000 1.029 161 K CB 0.382 32.907 32.500 0.041 0.000 0.814 161 K HN -0.112 nan 8.250 nan 0.000 0.503 162 S N 0.962 116.673 115.700 0.018 0.000 3.783 162 S HA -0.131 4.341 4.470 0.002 0.000 0.360 162 S C 0.007 174.622 174.600 0.025 0.000 1.006 162 S CA 1.012 59.222 58.200 0.016 0.000 1.115 162 S CB -1.504 61.703 63.200 0.012 0.000 0.893 162 S HN 0.698 nan 8.310 nan 0.000 0.475 163 T N -1.484 113.091 114.554 0.034 0.000 2.716 163 T HA 0.668 5.019 4.350 0.002 0.000 0.286 163 T C -0.881 173.853 174.700 0.057 0.000 1.052 163 T CA -0.985 61.143 62.100 0.046 0.000 1.024 163 T CB 1.283 70.186 68.868 0.057 0.000 1.349 163 T HN 0.078 nan 8.240 nan 0.000 0.525 164 N N 0.730 119.474 118.700 0.074 0.000 2.362 164 N HA 0.444 5.186 4.740 0.002 0.000 0.298 164 N C -1.273 174.320 175.510 0.139 0.000 1.048 164 N CA -0.579 52.527 53.050 0.093 0.000 0.858 164 N CB 1.860 40.403 38.487 0.094 0.000 1.218 164 N HN 0.643 nan 8.380 nan 0.000 0.488 165 L N 2.978 124.284 121.223 0.138 0.000 2.325 165 L HA 0.144 4.485 4.340 0.002 0.000 0.284 165 L C 1.116 178.123 176.870 0.227 0.000 1.089 165 L CA 0.432 55.380 54.840 0.181 0.000 0.836 165 L CB 0.097 42.224 42.059 0.113 0.000 1.184 165 L HN 0.608 nan 8.230 nan 0.000 0.444 166 H N 2.439 121.605 119.070 0.159 0.000 2.520 166 H HA 0.318 4.875 4.556 0.002 0.000 0.279 166 H C -0.457 174.968 175.328 0.163 0.000 0.990 166 H CA 0.655 56.788 56.048 0.141 0.000 1.288 166 H CB 0.522 30.354 29.762 0.116 0.000 1.446 166 H HN 0.751 nan 8.280 nan 0.000 0.538 167 D N -1.404 119.068 120.400 0.119 0.000 2.683 167 D HA 0.177 4.819 4.640 0.002 0.000 0.246 167 D C -1.760 174.719 176.300 0.297 0.000 1.238 167 D CA -0.465 53.577 54.000 0.071 0.000 0.759 167 D CB 0.926 41.702 40.800 -0.040 0.000 1.349 167 D HN 0.131 nan 8.370 nan 0.000 0.426 168 Y N -0.770 119.551 120.300 0.036 0.000 2.624 168 Y HA 0.795 5.346 4.550 0.002 0.000 0.334 168 Y C -0.794 175.125 175.900 0.033 0.000 1.155 168 Y CA -0.955 57.191 58.100 0.077 0.000 1.046 168 Y CB 1.281 39.762 38.460 0.035 0.000 1.316 168 Y HN 0.482 nan 8.280 nan 0.000 0.457 169 G N 2.545 111.424 108.800 0.131 0.000 2.690 169 G HA2 0.577 4.538 3.960 0.002 0.000 0.293 169 G HA3 0.577 4.538 3.960 0.002 0.000 0.293 169 G C -1.398 173.515 174.900 0.022 0.000 1.399 169 G CA -1.411 43.685 45.100 -0.007 0.000 0.890 169 G HN 0.524 nan 8.290 nan 0.000 0.485 170 M N 0.304 119.841 119.600 -0.106 0.000 2.228 170 M HA 0.501 4.982 4.480 0.002 0.000 0.326 170 M C -0.212 176.033 176.300 -0.092 0.000 1.122 170 M CA -0.139 54.975 55.300 -0.311 0.000 1.161 170 M CB 0.767 32.710 32.600 -1.095 0.000 1.437 170 M HN 0.260 nan 8.290 nan 0.000 0.465 171 L N 1.265 122.390 121.223 -0.164 0.000 2.409 171 L HA 0.481 4.822 4.340 0.002 0.000 0.262 171 L C -0.488 176.345 176.870 -0.061 0.000 0.992 171 L CA -1.132 53.691 54.840 -0.028 0.000 0.817 171 L CB 1.995 44.004 42.059 -0.084 0.000 1.350 171 L HN 0.593 nan 8.230 nan 0.000 0.411 172 L N 2.511 123.690 121.223 -0.073 0.000 3.592 172 L HA -0.154 4.187 4.340 0.002 0.000 0.633 172 L C -2.216 174.581 176.870 -0.122 0.000 1.071 172 L CA -0.543 54.232 54.840 -0.107 0.000 1.090 172 L CB -1.268 40.765 42.059 -0.043 0.000 1.328 172 L HN 0.378 nan 8.230 nan 0.000 0.786 173 P HA 0.057 nan 4.420 nan 0.000 0.271 173 P C 0.510 177.644 177.300 -0.277 0.000 1.216 173 P CA -0.191 62.672 63.100 -0.396 0.000 0.771 173 P CB 1.072 32.459 31.700 -0.522 0.000 0.864 174 c N 1.349 119.778 118.600 -0.285 0.000 3.386 174 c HA 0.776 5.348 4.570 0.002 0.000 0.279 174 c C 0.692 174.689 174.090 -0.156 0.000 1.508 174 c CA -0.151 56.087 56.329 -0.153 0.000 1.801 174 c CB -0.314 42.154 42.510 -0.070 0.000 2.798 174 c HN 0.695 nan 8.230 nan 0.000 0.605 175 G N 0.594 109.254 108.800 -0.233 0.000 2.320 175 G HA2 0.421 4.382 3.960 0.002 0.000 0.296 175 G HA3 0.421 4.382 3.960 0.002 0.000 0.296 175 G C -1.375 173.404 174.900 -0.202 0.000 1.306 175 G CA -0.746 44.254 45.100 -0.167 0.000 0.836 175 G HN 0.052 nan 8.290 nan 0.000 0.517 176 I N 1.613 122.119 120.570 -0.106 0.000 2.576 176 I HA 0.189 4.361 4.170 0.002 0.000 0.288 176 I C 0.863 176.943 176.117 -0.061 0.000 1.126 176 I CA 0.697 61.961 61.300 -0.059 0.000 1.362 176 I CB -0.095 37.902 38.000 -0.005 0.000 1.419 176 I HN 0.765 nan 8.210 nan 0.000 0.533 177 D N 4.412 124.762 120.400 -0.082 0.000 2.723 177 D HA -0.190 4.452 4.640 0.002 0.000 0.236 177 D C -0.398 175.845 176.300 -0.094 0.000 1.138 177 D CA 1.043 55.080 54.000 0.062 0.000 0.676 177 D CB -0.191 40.763 40.800 0.257 0.000 1.069 177 D HN 0.456 nan 8.370 nan 0.000 0.430 178 K N 0.543 120.539 120.400 -0.674 0.000 2.468 178 K HA 0.605 4.926 4.320 0.002 0.000 0.252 178 K C -0.509 175.532 176.600 -0.932 0.000 0.932 178 K CA -0.493 55.537 56.287 -0.428 0.000 0.794 178 K CB 1.355 33.732 32.500 -0.206 0.000 1.241 178 K HN 0.019 nan 8.250 nan 0.000 0.428 179 F N 0.012 120.120 119.950 0.263 0.000 2.629 179 F HA 0.473 5.002 4.527 0.002 0.000 0.316 179 F C 1.339 177.322 175.800 0.305 0.000 1.081 179 F CA -0.958 57.138 58.000 0.159 0.000 0.954 179 F CB 1.540 40.552 39.000 0.019 0.000 1.337 179 F HN 0.287 nan 8.300 nan 0.000 0.474 180 R N 0.293 120.913 120.500 0.200 0.000 2.334 180 R HA 0.480 4.821 4.340 0.002 0.000 0.216 180 R C 0.206 176.337 176.300 -0.281 0.000 0.905 180 R CA 0.068 56.277 56.100 0.182 0.000 1.064 180 R CB 0.554 30.908 30.300 0.090 0.000 1.046 180 R HN 0.823 nan 8.270 nan 0.000 0.508 181 G N -0.516 107.656 108.800 -1.047 0.000 2.488 181 G HA2 0.403 4.365 3.960 0.002 0.000 0.301 181 G HA3 0.403 4.365 3.960 0.002 0.000 0.301 181 G C -1.994 172.117 174.900 -1.314 0.000 1.339 181 G CA -0.381 43.808 45.100 -1.520 0.000 0.803 181 G HN -0.050 nan 8.290 nan 0.000 0.482 182 V N -0.316 119.226 119.914 -0.619 0.000 3.012 182 V HA 0.798 4.920 4.120 0.002 0.000 0.307 182 V C -1.549 174.619 176.094 0.122 0.000 1.166 182 V CA -0.649 61.549 62.300 -0.169 0.000 0.974 182 V CB 2.089 33.929 31.823 0.028 0.000 1.040 182 V HN 1.157 nan 8.190 nan 0.000 0.428 183 E N 5.270 125.576 120.200 0.176 0.000 2.222 183 E HA 0.795 5.147 4.350 0.002 0.000 0.267 183 E C -1.330 175.422 176.600 0.253 0.000 0.884 183 E CA -0.599 55.846 56.400 0.075 0.000 0.764 183 E CB 2.228 31.953 29.700 0.042 0.000 1.169 183 E HN 0.637 nan 8.360 nan 0.000 0.413 184 F N -0.436 119.389 119.950 -0.209 0.000 2.754 184 F HA 0.755 5.284 4.527 0.002 0.000 0.320 184 F C -1.618 174.158 175.800 -0.039 0.000 1.156 184 F CA -1.498 56.486 58.000 -0.027 0.000 0.950 184 F CB 0.828 39.844 39.000 0.026 0.000 1.388 184 F HN 0.231 nan 8.300 nan 0.000 0.485 185 V N 0.979 121.050 119.914 0.260 0.000 2.577 185 V HA 0.499 4.620 4.120 0.002 0.000 0.303 185 V C -0.908 175.336 176.094 0.249 0.000 1.042 185 V CA -0.695 61.722 62.300 0.196 0.000 0.872 185 V CB 1.438 33.436 31.823 0.292 0.000 0.998 185 V HN 1.055 nan 8.190 nan 0.000 0.423 186 c N 3.966 122.662 118.600 0.160 0.000 2.376 186 c HA 0.740 5.311 4.570 0.002 0.000 0.335 186 c C 0.269 174.427 174.090 0.112 0.000 1.229 186 c CA -0.638 55.792 56.329 0.168 0.000 1.867 186 c CB 0.719 43.319 42.510 0.150 0.000 2.319 186 c HN 0.927 nan 8.230 nan 0.000 0.515 187 c N 3.512 122.174 118.600 0.104 0.000 2.507 187 c HA 0.570 5.141 4.570 0.002 0.000 0.319 187 c C -2.462 171.654 174.090 0.044 0.000 1.208 187 c CA -0.924 55.439 56.329 0.057 0.000 1.619 187 c CB 1.494 44.023 42.510 0.032 0.000 2.230 187 c HN 0.671 nan 8.230 nan 0.000 0.492 188 P HA 0.133 nan 4.420 nan 0.000 0.268 188 P C 0.606 177.919 177.300 0.021 0.000 1.208 188 P CA 0.153 63.266 63.100 0.021 0.000 0.777 188 P CB 0.459 32.166 31.700 0.013 0.000 0.875 189 L N 0.357 121.592 121.223 0.020 0.000 2.291 189 L HA 0.094 4.435 4.340 0.002 0.000 0.214 189 L C 0.996 177.875 176.870 0.014 0.000 1.120 189 L CA 1.028 55.880 54.840 0.020 0.000 0.799 189 L CB -0.340 41.729 42.059 0.018 0.000 0.925 189 L HN 0.447 nan 8.230 nan 0.000 0.446 190 A N -0.553 122.274 122.820 0.011 0.000 2.608 190 A HA 0.653 4.975 4.320 0.002 0.000 0.292 190 A C -1.675 175.912 177.584 0.005 0.000 1.066 190 A CA -0.515 51.526 52.037 0.007 0.000 0.676 190 A CB 1.123 20.127 19.000 0.008 0.000 1.277 190 A HN -0.063 nan 8.150 nan 0.000 0.413 191 I N 1.271 121.843 120.570 0.003 0.000 2.389 191 I HA 0.424 4.595 4.170 0.002 0.000 0.288 191 I C 0.356 176.475 176.117 0.002 0.000 0.999 191 I CA 0.196 61.497 61.300 0.002 0.000 1.129 191 I CB 1.324 39.323 38.000 -0.001 0.000 1.288 191 I HN 0.845 nan 8.210 nan 0.000 0.444 192 E N 4.634 124.836 120.200 0.003 0.000 2.328 192 E HA -0.304 4.048 4.350 0.002 0.000 0.233 192 E C 1.194 177.796 176.600 0.003 0.000 1.219 192 E CA 0.648 57.049 56.400 0.003 0.000 0.717 192 E CB -1.207 28.494 29.700 0.002 0.000 1.210 192 E HN 1.208 nan 8.360 nan 0.000 0.381 193 G N 0.407 109.209 108.800 0.004 0.000 2.420 193 G HA2 -0.383 3.579 3.960 0.002 0.000 0.221 193 G HA3 -0.383 3.579 3.960 0.002 0.000 0.221 193 G C 0.269 175.172 174.900 0.005 0.000 1.117 193 G CA 0.090 45.192 45.100 0.004 0.000 0.657 193 G HN 0.330 nan 8.290 nan 0.000 0.512 194 R N 1.912 122.415 120.500 0.004 0.000 2.389 194 R HA 0.453 4.795 4.340 0.002 0.000 0.295 194 R C 0.308 176.611 176.300 0.005 0.000 1.075 194 R CA -0.149 55.953 56.100 0.004 0.000 1.005 194 R CB 0.844 31.146 30.300 0.003 0.000 0.987 194 R HN 0.520 nan 8.270 nan 0.000 0.452 195 K N 3.049 123.453 120.400 0.007 0.000 2.436 195 K HA 0.050 4.371 4.320 0.002 0.000 0.275 195 K C -0.666 175.938 176.600 0.007 0.000 0.999 195 K CA -0.239 56.053 56.287 0.009 0.000 0.980 195 K CB 0.548 33.055 32.500 0.011 0.000 0.919 195 K HN 0.583 nan 8.250 nan 0.000 0.484 196 L N 4.449 125.677 121.223 0.008 0.000 2.301 196 L HA 0.415 4.756 4.340 0.002 0.000 0.278 196 L C -0.820 176.056 176.870 0.011 0.000 1.022 196 L CA -0.199 54.642 54.840 0.002 0.000 0.854 196 L CB 0.882 42.937 42.059 -0.006 0.000 1.226 196 L HN 0.858 nan 8.230 nan 0.000 0.429 197 A N 4.334 127.163 122.820 0.016 0.000 2.313 197 A HA 0.994 5.315 4.320 0.002 0.000 0.323 197 A C -0.835 176.775 177.584 0.044 0.000 1.133 197 A CA -0.163 51.894 52.037 0.032 0.000 0.847 197 A CB 1.825 20.845 19.000 0.032 0.000 1.308 197 A HN 0.925 nan 8.150 nan 0.000 0.475 198 A N -0.683 122.180 122.820 0.072 0.000 2.560 198 A HA 0.680 5.001 4.320 0.002 0.000 0.300 198 A C -0.532 177.118 177.584 0.110 0.000 1.062 198 A CA 0.212 52.311 52.037 0.104 0.000 0.767 198 A CB 0.273 19.372 19.000 0.165 0.000 1.288 198 A HN 2.406 nan 8.150 nan 0.000 0.396 199 A N 2.374 125.256 122.820 0.102 0.000 2.301 199 A HA 0.896 5.218 4.320 0.002 0.000 0.312 199 A C -0.151 177.502 177.584 0.114 0.000 1.182 199 A CA -0.222 51.874 52.037 0.099 0.000 0.826 199 A CB 0.201 19.255 19.000 0.089 0.000 1.134 199 A HN 2.081 nan 8.150 nan 0.000 0.501 200 L N -0.382 120.912 121.223 0.118 0.000 2.622 200 L HA 0.632 4.973 4.340 0.002 0.000 0.258 200 L C -0.622 176.339 176.870 0.152 0.000 0.996 200 L CA -1.057 53.858 54.840 0.125 0.000 0.858 200 L CB 1.628 43.745 42.059 0.095 0.000 1.449 200 L HN 0.947 nan 8.230 nan 0.000 0.411 201 E N 1.460 121.770 120.200 0.183 0.000 2.194 201 E HA -0.278 4.073 4.350 0.002 0.000 0.206 201 E C -0.405 176.386 176.600 0.318 0.000 1.712 201 E CA 0.732 57.275 56.400 0.238 0.000 0.709 201 E CB -1.262 28.524 29.700 0.143 0.000 0.986 201 E HN 0.824 nan 8.360 nan 0.000 0.310 202 H N 0.000 119.294 119.070 0.374 0.000 2.539 202 H HA 0.000 4.557 4.556 0.002 0.000 0.296 202 H CA 0.000 56.197 56.048 0.248 0.000 1.023 202 H CB 0.000 29.792 29.762 0.051 0.000 1.292 202 H HN 0.000 nan 8.280 nan 0.000 0.496