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 2z6m_1_E DATA FIRST_RESID 5 DATA SEQUENCE TSQVRQNYDQ DSEAAINRQI NLELYASYVY LSMSYYFDRD DVALKNFAKY DATA SEQUENCE FLHQSHEERC HAEKLMKLQN QRGGRIFLQD IKKPDRDDWE SGLNAMEAAL DATA SEQUENCE QLEKNVNQSL LELHKLATDK NDPHLCDFIE THYLNCQVCA IKCLGDHVTN DATA SEQUENCE LRKMGAPESG LAEYLFDKHT LG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.717 174.700 0.028 0.000 1.109 5 T CA 0.000 62.119 62.100 0.032 0.000 1.349 5 T CB 0.000 68.882 68.868 0.024 0.000 0.612 6 S N 1.639 117.360 115.700 0.034 0.000 2.565 6 S HA 0.169 4.636 4.470 -0.004 0.000 0.276 6 S C 1.634 176.241 174.600 0.012 0.000 1.326 6 S CA -0.340 57.873 58.200 0.022 0.000 1.045 6 S CB 0.966 64.181 63.200 0.024 0.000 0.918 6 S HN 0.810 nan 8.310 nan 0.000 0.505 7 Q N 3.353 123.154 119.800 0.003 0.000 2.291 7 Q HA -0.070 4.268 4.340 -0.004 0.000 0.205 7 Q C 1.280 177.274 176.000 -0.010 0.000 0.970 7 Q CA 1.805 57.606 55.803 -0.002 0.000 0.876 7 Q CB -0.379 28.356 28.738 -0.005 0.000 0.935 7 Q HN 0.658 nan 8.270 nan 0.000 0.455 8 V N -1.894 118.009 119.914 -0.018 0.000 3.621 8 V HA 0.269 4.386 4.120 -0.004 0.000 0.285 8 V C 0.889 176.959 176.094 -0.041 0.000 1.346 8 V CA -0.312 61.967 62.300 -0.036 0.000 1.104 8 V CB -0.503 31.288 31.823 -0.054 0.000 0.913 8 V HN 0.186 nan 8.190 nan 0.000 0.432 9 R N 1.850 122.343 120.500 -0.011 0.000 2.590 9 R HA 0.416 4.754 4.340 -0.004 0.000 0.274 9 R C -0.203 176.109 176.300 0.021 0.000 1.061 9 R CA 0.301 56.411 56.100 0.018 0.000 1.081 9 R CB 0.291 30.631 30.300 0.067 0.000 0.984 9 R HN 0.725 nan 8.270 nan 0.000 0.448 10 Q N 3.599 123.421 119.800 0.037 0.000 2.520 10 Q HA 0.043 4.381 4.340 -0.004 0.000 0.237 10 Q C -1.265 174.771 176.000 0.061 0.000 0.875 10 Q CA -0.345 55.478 55.803 0.033 0.000 1.028 10 Q CB 0.727 29.463 28.738 -0.003 0.000 1.534 10 Q HN 0.875 nan 8.270 nan 0.000 0.471 11 N N 2.147 120.892 118.700 0.075 0.000 2.747 11 N HA -0.252 4.485 4.740 -0.004 0.000 0.249 11 N C -2.111 173.496 175.510 0.161 0.000 1.107 11 N CA 1.133 54.234 53.050 0.085 0.000 0.707 11 N CB -0.863 37.663 38.487 0.065 0.000 1.054 11 N HN 0.582 nan 8.380 nan 0.000 0.555 12 Y N 0.933 121.233 120.300 -0.000 0.000 2.587 12 Y HA 0.418 4.966 4.550 -0.003 0.000 0.328 12 Y C 0.071 175.971 175.900 -0.000 0.000 0.980 12 Y CA -1.514 56.588 58.100 0.002 0.000 1.272 12 Y CB 0.242 38.702 38.460 -0.001 0.000 1.094 12 Y HN 0.140 nan 8.280 nan 0.000 0.503 13 D N 2.528 122.813 120.400 -0.191 0.000 2.400 13 D HA -0.013 4.625 4.640 -0.004 0.000 0.238 13 D C 1.039 177.141 176.300 -0.330 0.000 1.157 13 D CA 0.356 54.234 54.000 -0.203 0.000 0.889 13 D CB 1.300 42.016 40.800 -0.140 0.000 1.199 13 D HN 0.566 nan 8.370 nan 0.000 0.436 14 Q N 1.713 121.395 119.800 -0.196 0.000 2.084 14 Q HA -0.136 4.202 4.340 -0.004 0.000 0.202 14 Q C 1.233 177.124 176.000 -0.182 0.000 0.978 14 Q CA 1.271 56.971 55.803 -0.172 0.000 0.844 14 Q CB -0.186 28.494 28.738 -0.097 0.000 0.898 14 Q HN 0.605 nan 8.270 nan 0.000 0.426 15 D N 0.500 120.809 120.400 -0.152 0.000 2.123 15 D HA -0.090 4.548 4.640 -0.004 0.000 0.196 15 D C 2.035 178.243 176.300 -0.154 0.000 0.992 15 D CA 1.113 55.039 54.000 -0.123 0.000 0.833 15 D CB -0.117 40.628 40.800 -0.092 0.000 0.954 15 D HN 0.082 nan 8.370 nan 0.000 0.455 16 S N 0.699 116.260 115.700 -0.232 0.000 2.351 16 S HA -0.225 4.242 4.470 -0.004 0.000 0.220 16 S C 1.875 176.304 174.600 -0.284 0.000 1.035 16 S CA 1.456 59.499 58.200 -0.262 0.000 1.031 16 S CB -0.346 62.619 63.200 -0.391 0.000 0.928 16 S HN 0.409 nan 8.310 nan 0.000 0.433 17 E N 1.390 121.275 120.200 -0.525 0.000 2.048 17 E HA -0.254 4.094 4.350 -0.004 0.000 0.202 17 E C 2.162 178.737 176.600 -0.042 0.000 1.021 17 E CA 1.370 57.618 56.400 -0.253 0.000 0.825 17 E CB -0.397 29.165 29.700 -0.230 0.000 0.756 17 E HN 0.449 nan 8.360 nan 0.000 0.454 18 A N 0.969 123.750 122.820 -0.065 0.000 1.940 18 A HA -0.156 4.161 4.320 -0.004 0.000 0.219 18 A C 2.409 179.987 177.584 -0.010 0.000 1.176 18 A CA 2.153 54.177 52.037 -0.022 0.000 0.631 18 A CB -0.897 18.072 19.000 -0.051 0.000 0.814 18 A HN 0.482 nan 8.150 nan 0.000 0.446 19 A N -0.729 122.072 122.820 -0.033 0.000 1.933 19 A HA -0.033 4.285 4.320 -0.004 0.000 0.218 19 A C 1.986 179.574 177.584 0.006 0.000 1.175 19 A CA 1.649 53.675 52.037 -0.018 0.000 0.628 19 A CB -0.464 18.516 19.000 -0.033 0.000 0.814 19 A HN 0.410 nan 8.150 nan 0.000 0.444 20 I N 0.659 121.244 120.570 0.025 0.000 2.315 20 I HA -0.171 3.997 4.170 -0.004 0.000 0.248 20 I C 1.962 178.114 176.117 0.059 0.000 1.117 20 I CA 1.025 62.353 61.300 0.047 0.000 1.404 20 I CB -0.502 37.555 38.000 0.095 0.000 1.071 20 I HN 0.271 nan 8.210 nan 0.000 0.419 21 N N 0.198 118.942 118.700 0.075 0.000 2.120 21 N HA -0.206 4.532 4.740 -0.004 0.000 0.188 21 N C 2.061 177.612 175.510 0.070 0.000 1.024 21 N CA 0.986 54.091 53.050 0.092 0.000 0.852 21 N CB -0.308 38.256 38.487 0.129 0.000 1.003 21 N HN 0.242 nan 8.380 nan 0.000 0.424 22 R N 1.115 121.642 120.500 0.046 0.000 2.083 22 R HA -0.159 4.179 4.340 -0.004 0.000 0.237 22 R C 2.180 178.503 176.300 0.039 0.000 1.137 22 R CA 1.549 57.668 56.100 0.031 0.000 0.951 22 R CB -0.253 30.053 30.300 0.011 0.000 0.851 22 R HN 0.116 nan 8.270 nan 0.000 0.434 23 Q N 0.264 120.085 119.800 0.035 0.000 2.079 23 Q HA -0.046 4.292 4.340 -0.004 0.000 0.200 23 Q C 1.885 177.928 176.000 0.070 0.000 0.974 23 Q CA 1.763 57.587 55.803 0.035 0.000 0.840 23 Q CB -0.149 28.585 28.738 -0.007 0.000 0.898 23 Q HN 0.476 nan 8.270 nan 0.000 0.430 24 I N 0.846 121.463 120.570 0.079 0.000 2.163 24 I HA -0.329 3.839 4.170 -0.004 0.000 0.243 24 I C 2.400 178.584 176.117 0.111 0.000 1.085 24 I CA 1.531 62.894 61.300 0.104 0.000 1.347 24 I CB -0.578 37.478 38.000 0.092 0.000 1.044 24 I HN 0.416 nan 8.210 nan 0.000 0.408 25 N N 1.374 120.132 118.700 0.097 0.000 2.166 25 N HA -0.203 4.535 4.740 -0.004 0.000 0.186 25 N C 2.033 177.629 175.510 0.143 0.000 1.019 25 N CA 1.368 54.481 53.050 0.105 0.000 0.856 25 N CB -0.061 38.473 38.487 0.079 0.000 0.993 25 N HN 0.238 nan 8.380 nan 0.000 0.426 26 L N 2.087 123.386 121.223 0.127 0.000 2.046 26 L HA -0.075 4.263 4.340 -0.004 0.000 0.208 26 L C 2.161 179.165 176.870 0.223 0.000 1.077 26 L CA 1.721 56.659 54.840 0.165 0.000 0.747 26 L CB -0.772 41.353 42.059 0.110 0.000 0.896 26 L HN 0.044 nan 8.230 nan 0.000 0.432 27 E N 0.037 120.351 120.200 0.190 0.000 2.058 27 E HA -0.225 4.123 4.350 -0.004 0.000 0.194 27 E C 2.333 179.050 176.600 0.194 0.000 0.997 27 E CA 1.756 58.285 56.400 0.216 0.000 0.801 27 E CB -0.545 29.302 29.700 0.246 0.000 0.746 27 E HN 0.555 nan 8.360 nan 0.000 0.450 28 L N 0.053 121.379 121.223 0.172 0.000 2.083 28 L HA -0.206 4.132 4.340 -0.004 0.000 0.209 28 L C 2.594 179.567 176.870 0.172 0.000 1.083 28 L CA 1.195 56.117 54.840 0.137 0.000 0.752 28 L CB -0.525 41.595 42.059 0.103 0.000 0.899 28 L HN 0.137 nan 8.230 nan 0.000 0.433 29 Y N 0.847 121.211 120.300 0.107 0.000 2.133 29 Y HA -0.260 4.288 4.550 -0.003 0.000 0.287 29 Y C 2.518 178.485 175.900 0.112 0.000 1.134 29 Y CA 1.231 59.411 58.100 0.133 0.000 1.133 29 Y CB -0.471 38.046 38.460 0.095 0.000 0.987 29 Y HN 0.078 nan 8.280 nan 0.000 0.502 30 A N -0.468 122.340 122.820 -0.020 0.000 1.892 30 A HA -0.293 4.025 4.320 -0.004 0.000 0.218 30 A C 2.541 180.038 177.584 -0.145 0.000 1.188 30 A CA 2.422 54.356 52.037 -0.171 0.000 0.631 30 A CB -1.647 17.382 19.000 0.048 0.000 0.822 30 A HN 0.571 nan 8.150 nan 0.000 0.447 31 S N -2.016 113.716 115.700 0.055 0.000 2.365 31 S HA -0.233 4.235 4.470 -0.004 0.000 0.225 31 S C 1.965 176.629 174.600 0.108 0.000 1.039 31 S CA 1.857 60.126 58.200 0.114 0.000 1.033 31 S CB -0.562 62.692 63.200 0.090 0.000 0.887 31 S HN 0.609 nan 8.310 nan 0.000 0.447 32 Y N 2.173 122.406 120.300 -0.111 0.000 2.224 32 Y HA -0.059 4.488 4.550 -0.004 0.000 0.289 32 Y C 2.392 178.185 175.900 -0.177 0.000 1.146 32 Y CA 0.874 58.907 58.100 -0.112 0.000 1.182 32 Y CB -0.973 37.435 38.460 -0.086 0.000 0.983 32 Y HN 0.142 nan 8.280 nan 0.000 0.524 33 V N -0.745 118.968 119.914 -0.335 0.000 2.233 33 V HA -0.379 3.739 4.120 -0.004 0.000 0.247 33 V C 2.122 177.985 176.094 -0.385 0.000 1.050 33 V CA 2.263 64.285 62.300 -0.463 0.000 1.010 33 V CB -1.189 30.223 31.823 -0.685 0.000 0.637 33 V HN 0.397 nan 8.190 nan 0.000 0.444 34 Y N -0.715 119.432 120.300 -0.255 0.000 2.151 34 Y HA -0.296 4.253 4.550 -0.003 0.000 0.284 34 Y C 2.409 178.250 175.900 -0.098 0.000 1.166 34 Y CA 1.484 59.451 58.100 -0.223 0.000 1.163 34 Y CB -0.299 38.106 38.460 -0.091 0.000 0.974 34 Y HN 0.226 nan 8.280 nan 0.000 0.511 35 L N -0.500 120.812 121.223 0.149 0.000 2.042 35 L HA -0.238 4.100 4.340 -0.004 0.000 0.210 35 L C 2.570 179.586 176.870 0.243 0.000 1.076 35 L CA 2.068 57.036 54.840 0.215 0.000 0.749 35 L CB -1.131 41.068 42.059 0.233 0.000 0.893 35 L HN 0.150 nan 8.230 nan 0.000 0.432 36 S N -0.928 114.827 115.700 0.091 0.000 2.353 36 S HA -0.253 4.215 4.470 -0.004 0.000 0.222 36 S C 2.046 176.749 174.600 0.171 0.000 1.035 36 S CA 1.915 60.203 58.200 0.147 0.000 1.025 36 S CB -0.261 63.020 63.200 0.135 0.000 0.902 36 S HN 0.529 nan 8.310 nan 0.000 0.440 37 M N 0.853 120.309 119.600 -0.240 0.000 2.082 37 M HA -0.116 4.361 4.480 -0.004 0.000 0.258 37 M C 2.570 179.005 176.300 0.226 0.000 1.069 37 M CA 1.795 56.810 55.300 -0.476 0.000 1.102 37 M CB -0.856 31.028 32.600 -1.193 0.000 1.336 37 M HN 0.465 nan 8.290 nan 0.000 0.404 38 S N 0.034 115.912 115.700 0.297 0.000 2.377 38 S HA -0.213 4.254 4.470 -0.004 0.000 0.224 38 S C 1.690 176.431 174.600 0.236 0.000 1.042 38 S CA 1.655 60.083 58.200 0.379 0.000 1.086 38 S CB -0.486 62.845 63.200 0.218 0.000 0.995 38 S HN 0.498 nan 8.310 nan 0.000 0.428 39 Y N 0.115 120.574 120.300 0.265 0.000 2.632 39 Y HA 0.050 4.598 4.550 -0.004 0.000 0.301 39 Y C 1.935 177.959 175.900 0.207 0.000 1.172 39 Y CA 0.746 58.974 58.100 0.214 0.000 1.328 39 Y CB -0.501 38.056 38.460 0.161 0.000 1.016 39 Y HN 0.567 nan 8.280 nan 0.000 0.529 40 Y N -1.051 119.360 120.300 0.184 0.000 2.243 40 Y HA -0.113 4.435 4.550 -0.004 0.000 0.293 40 Y C 1.315 177.157 175.900 -0.098 0.000 1.124 40 Y CA 1.026 59.137 58.100 0.018 0.000 1.159 40 Y CB -0.773 37.669 38.460 -0.030 0.000 1.008 40 Y HN 0.043 nan 8.280 nan 0.000 0.527 41 F N 0.335 120.294 119.950 0.014 0.000 2.802 41 F HA 0.018 4.543 4.527 -0.003 0.000 0.300 41 F C 1.646 177.401 175.800 -0.076 0.000 1.168 41 F CA 1.164 59.104 58.000 -0.100 0.000 1.433 41 F CB -0.182 38.895 39.000 0.127 0.000 1.115 41 F HN 0.156 nan 8.300 nan 0.000 0.582 42 D N -0.170 120.271 120.400 0.069 0.000 2.367 42 D HA 0.021 4.659 4.640 -0.004 0.000 0.207 42 D C 0.694 177.011 176.300 0.029 0.000 1.034 42 D CA 0.077 54.102 54.000 0.043 0.000 0.861 42 D CB 0.257 41.061 40.800 0.005 0.000 0.943 42 D HN 0.022 nan 8.370 nan 0.000 0.515 43 R N 1.208 121.688 120.500 -0.034 0.000 2.537 43 R HA 0.042 4.380 4.340 -0.004 0.000 0.280 43 R C 1.215 177.487 176.300 -0.047 0.000 1.058 43 R CA 0.470 56.544 56.100 -0.042 0.000 1.057 43 R CB 0.500 30.732 30.300 -0.114 0.000 0.973 43 R HN 0.304 nan 8.270 nan 0.000 0.438 44 D N 2.324 122.718 120.400 -0.010 0.000 2.354 44 D HA -0.187 4.451 4.640 -0.004 0.000 0.216 44 D C 0.198 176.487 176.300 -0.019 0.000 0.970 44 D CA 1.118 55.115 54.000 -0.004 0.000 0.905 44 D CB 0.067 40.872 40.800 0.009 0.000 0.903 44 D HN 0.609 nan 8.370 nan 0.000 0.508 45 D N -0.122 120.250 120.400 -0.046 0.000 2.369 45 D HA 0.013 4.651 4.640 -0.004 0.000 0.211 45 D C 1.684 177.932 176.300 -0.087 0.000 1.077 45 D CA -0.198 53.773 54.000 -0.048 0.000 0.842 45 D CB 0.344 41.124 40.800 -0.033 0.000 0.947 45 D HN 0.258 nan 8.370 nan 0.000 0.509 46 V N 0.249 120.075 119.914 -0.146 0.000 2.948 46 V HA 0.384 4.501 4.120 -0.004 0.000 0.234 46 V C 1.107 177.174 176.094 -0.045 0.000 1.205 46 V CA 0.282 62.466 62.300 -0.193 0.000 1.234 46 V CB -0.537 30.953 31.823 -0.556 0.000 1.020 46 V HN 0.318 nan 8.190 nan 0.000 0.491 47 A N 1.101 123.909 122.820 -0.021 0.000 2.362 47 A HA -0.204 4.114 4.320 -0.004 0.000 0.290 47 A C -0.051 177.594 177.584 0.103 0.000 1.441 47 A CA 0.901 52.966 52.037 0.048 0.000 0.743 47 A CB -1.959 17.069 19.000 0.046 0.000 1.125 47 A HN 0.508 nan 8.150 nan 0.000 0.378 48 L N 0.936 122.246 121.223 0.146 0.000 2.457 48 L HA 0.253 4.591 4.340 -0.004 0.000 0.252 48 L C 1.330 178.293 176.870 0.156 0.000 1.132 48 L CA -1.016 53.924 54.840 0.166 0.000 0.938 48 L CB 0.969 43.131 42.059 0.172 0.000 1.246 48 L HN 0.279 nan 8.230 nan 0.000 0.476 49 K N 0.734 121.181 120.400 0.079 0.000 2.089 49 K HA -0.172 4.146 4.320 -0.004 0.000 0.210 49 K C 1.376 177.982 176.600 0.011 0.000 1.048 49 K CA 1.524 57.834 56.287 0.037 0.000 0.926 49 K CB -0.034 32.466 32.500 -0.000 0.000 0.714 49 K HN 0.533 nan 8.250 nan 0.000 0.448 50 N N 0.070 118.752 118.700 -0.030 0.000 2.188 50 N HA -0.083 4.654 4.740 -0.004 0.000 0.184 50 N C 1.955 177.365 175.510 -0.167 0.000 1.018 50 N CA 0.869 53.841 53.050 -0.130 0.000 0.858 50 N CB -0.355 37.988 38.487 -0.241 0.000 0.989 50 N HN 0.126 nan 8.380 nan 0.000 0.426 51 F N 1.776 121.561 119.950 -0.275 0.000 2.171 51 F HA -0.086 4.439 4.527 -0.003 0.000 0.300 51 F C 2.429 178.099 175.800 -0.217 0.000 1.090 51 F CA 0.963 58.686 58.000 -0.462 0.000 1.293 51 F CB -0.452 38.006 39.000 -0.903 0.000 1.013 51 F HN 0.014 nan 8.300 nan 0.000 0.486 52 A N 0.039 122.956 122.820 0.163 0.000 1.858 52 A HA -0.232 4.086 4.320 -0.004 0.000 0.216 52 A C 2.221 179.851 177.584 0.076 0.000 1.190 52 A CA 1.908 54.057 52.037 0.187 0.000 0.617 52 A CB -0.669 18.390 19.000 0.098 0.000 0.827 52 A HN 0.314 nan 8.150 nan 0.000 0.443 53 K N -1.813 118.593 120.400 0.009 0.000 2.026 53 K HA -0.175 4.143 4.320 -0.004 0.000 0.208 53 K C 1.993 178.592 176.600 -0.002 0.000 1.048 53 K CA 1.710 57.993 56.287 -0.006 0.000 0.929 53 K CB -0.448 32.025 32.500 -0.045 0.000 0.713 53 K HN 0.550 nan 8.250 nan 0.000 0.439 54 Y N 0.733 120.891 120.300 -0.237 0.000 2.081 54 Y HA -0.285 4.262 4.550 -0.004 0.000 0.280 54 Y C 1.778 177.504 175.900 -0.291 0.000 1.163 54 Y CA 1.668 59.552 58.100 -0.360 0.000 1.135 54 Y CB -0.515 37.524 38.460 -0.701 0.000 0.970 54 Y HN -0.005 nan 8.280 nan 0.000 0.498 55 F N -1.557 118.324 119.950 -0.114 0.000 2.206 55 F HA -0.171 4.354 4.527 -0.003 0.000 0.298 55 F C 2.209 177.903 175.800 -0.176 0.000 1.090 55 F CA 0.490 58.366 58.000 -0.207 0.000 1.323 55 F CB -0.449 38.597 39.000 0.077 0.000 1.028 55 F HN 0.149 nan 8.300 nan 0.000 0.492 56 L N 0.178 121.473 121.223 0.120 0.000 2.083 56 L HA -0.254 4.083 4.340 -0.004 0.000 0.209 56 L C 2.329 179.248 176.870 0.081 0.000 1.083 56 L CA 2.032 56.927 54.840 0.093 0.000 0.752 56 L CB -1.121 41.019 42.059 0.135 0.000 0.899 56 L HN 0.169 nan 8.230 nan 0.000 0.433 57 H N -1.484 117.562 119.070 -0.040 0.000 2.363 57 H HA -0.127 4.427 4.556 -0.003 0.000 0.301 57 H C 2.199 177.413 175.328 -0.189 0.000 1.074 57 H CA 1.787 57.805 56.048 -0.049 0.000 1.354 57 H CB 0.082 29.764 29.762 -0.134 0.000 1.397 57 H HN 0.308 nan 8.280 nan 0.000 0.516 58 Q N 0.068 119.550 119.800 -0.531 0.000 2.135 58 Q HA -0.136 4.202 4.340 -0.004 0.000 0.204 58 Q C 2.710 178.410 176.000 -0.500 0.000 0.981 58 Q CA 1.653 57.002 55.803 -0.758 0.000 0.856 58 Q CB -0.671 27.299 28.738 -1.280 0.000 0.902 58 Q HN 0.455 nan 8.270 nan 0.000 0.425 59 S N -0.859 114.668 115.700 -0.288 0.000 2.353 59 S HA -0.205 4.263 4.470 -0.004 0.000 0.222 59 S C 1.759 176.246 174.600 -0.188 0.000 1.035 59 S CA 1.197 59.337 58.200 -0.100 0.000 1.025 59 S CB -0.346 62.787 63.200 -0.110 0.000 0.902 59 S HN 0.551 nan 8.310 nan 0.000 0.440 60 H N 0.872 119.877 119.070 -0.108 0.000 2.421 60 H HA 0.031 4.585 4.556 -0.003 0.000 0.298 60 H C 2.301 177.500 175.328 -0.215 0.000 1.087 60 H CA 1.479 57.456 56.048 -0.118 0.000 1.330 60 H CB -0.246 29.462 29.762 -0.090 0.000 1.388 60 H HN 0.467 nan 8.280 nan 0.000 0.526 61 E N 0.958 121.001 120.200 -0.262 0.000 2.047 61 E HA -0.119 4.229 4.350 -0.004 0.000 0.191 61 E C 2.139 178.479 176.600 -0.433 0.000 0.987 61 E CA 0.564 56.722 56.400 -0.402 0.000 0.799 61 E CB 0.059 29.488 29.700 -0.452 0.000 0.752 61 E HN 0.494 nan 8.360 nan 0.000 0.449 62 E N 0.506 120.619 120.200 -0.144 0.000 2.153 62 E HA -0.168 4.180 4.350 -0.004 0.000 0.194 62 E C 2.043 178.669 176.600 0.043 0.000 0.988 62 E CA 0.481 56.925 56.400 0.074 0.000 0.811 62 E CB -0.236 29.588 29.700 0.206 0.000 0.746 62 E HN 0.149 nan 8.360 nan 0.000 0.466 63 R N 0.502 120.995 120.500 -0.011 0.000 2.148 63 R HA -0.077 4.261 4.340 -0.004 0.000 0.227 63 R C 2.383 178.685 176.300 0.002 0.000 1.103 63 R CA 0.995 57.108 56.100 0.022 0.000 0.983 63 R CB -0.477 29.843 30.300 0.032 0.000 0.874 63 R HN 0.276 nan 8.270 nan 0.000 0.451 64 C N 0.521 119.761 119.300 -0.101 0.000 2.457 64 C HA -0.038 4.420 4.460 -0.004 0.000 0.278 64 C C 2.507 177.479 174.990 -0.030 0.000 1.309 64 C CA 0.503 59.455 59.018 -0.110 0.000 1.735 64 C CB -0.923 26.685 27.740 -0.220 0.000 1.992 64 C HN 0.492 nan 8.230 nan 0.000 0.493 65 H N 1.114 120.217 119.070 0.056 0.000 2.353 65 H HA 0.001 4.555 4.556 -0.004 0.000 0.300 65 H C 2.577 178.054 175.328 0.248 0.000 1.090 65 H CA 1.910 58.048 56.048 0.151 0.000 1.327 65 H CB -0.996 28.904 29.762 0.229 0.000 1.383 65 H HN 0.615 nan 8.280 nan 0.000 0.508 66 A N 1.224 124.216 122.820 0.286 0.000 1.865 66 A HA -0.207 4.111 4.320 -0.004 0.000 0.217 66 A C 2.344 180.030 177.584 0.170 0.000 1.191 66 A CA 1.887 54.051 52.037 0.212 0.000 0.623 66 A CB -0.504 18.584 19.000 0.146 0.000 0.826 66 A HN 0.453 nan 8.150 nan 0.000 0.444 67 E N -0.762 119.513 120.200 0.127 0.000 2.153 67 E HA -0.180 4.168 4.350 -0.004 0.000 0.194 67 E C 2.049 178.724 176.600 0.125 0.000 0.988 67 E CA 1.302 57.759 56.400 0.096 0.000 0.811 67 E CB -0.076 29.658 29.700 0.057 0.000 0.746 67 E HN 0.648 nan 8.360 nan 0.000 0.466 68 K N 0.289 120.797 120.400 0.180 0.000 2.217 68 K HA -0.117 4.201 4.320 -0.004 0.000 0.202 68 K C 1.745 178.548 176.600 0.338 0.000 1.051 68 K CA 0.422 56.856 56.287 0.245 0.000 0.952 68 K CB 0.198 32.842 32.500 0.239 0.000 0.736 68 K HN 0.020 nan 8.250 nan 0.000 0.453 69 L N 0.979 122.391 121.223 0.316 0.000 2.072 69 L HA -0.028 4.310 4.340 -0.004 0.000 0.205 69 L C 2.120 179.045 176.870 0.093 0.000 1.079 69 L CA 1.587 56.558 54.840 0.217 0.000 0.752 69 L CB -0.655 41.524 42.059 0.200 0.000 0.906 69 L HN 0.272 nan 8.230 nan 0.000 0.436 70 M N -1.043 118.613 119.600 0.095 0.000 2.159 70 M HA -0.254 4.223 4.480 -0.004 0.000 0.263 70 M C 2.216 178.532 176.300 0.026 0.000 1.063 70 M CA 1.475 56.805 55.300 0.049 0.000 1.110 70 M CB -0.364 32.263 32.600 0.045 0.000 1.374 70 M HN 0.167 nan 8.290 nan 0.000 0.411 71 K N 0.868 121.298 120.400 0.050 0.000 2.026 71 K HA -0.205 4.113 4.320 -0.004 0.000 0.208 71 K C 1.973 178.565 176.600 -0.013 0.000 1.048 71 K CA 1.367 57.675 56.287 0.036 0.000 0.929 71 K CB -0.247 32.303 32.500 0.084 0.000 0.713 71 K HN 0.164 nan 8.250 nan 0.000 0.439 72 L N 1.843 123.032 121.223 -0.057 0.000 2.013 72 L HA -0.259 4.079 4.340 -0.004 0.000 0.212 72 L C 2.535 179.280 176.870 -0.209 0.000 1.073 72 L CA 1.977 56.673 54.840 -0.240 0.000 0.753 72 L CB -0.716 40.977 42.059 -0.610 0.000 0.890 72 L HN 0.275 nan 8.230 nan 0.000 0.432 73 Q N -0.123 119.606 119.800 -0.118 0.000 2.014 73 Q HA -0.269 4.069 4.340 -0.004 0.000 0.207 73 Q C 2.069 178.009 176.000 -0.101 0.000 0.993 73 Q CA 2.503 58.267 55.803 -0.065 0.000 0.850 73 Q CB -0.381 28.371 28.738 0.023 0.000 0.916 73 Q HN 0.575 nan 8.270 nan 0.000 0.417 74 N N -0.172 118.487 118.700 -0.068 0.000 2.223 74 N HA -0.168 4.570 4.740 -0.004 0.000 0.185 74 N C 1.609 177.061 175.510 -0.097 0.000 1.016 74 N CA 1.220 54.232 53.050 -0.065 0.000 0.863 74 N CB -0.242 38.220 38.487 -0.042 0.000 0.983 74 N HN 0.415 nan 8.380 nan 0.000 0.429 75 Q N 0.387 120.117 119.800 -0.115 0.000 2.096 75 Q HA 0.014 4.352 4.340 -0.004 0.000 0.204 75 Q C 1.275 177.151 176.000 -0.207 0.000 0.982 75 Q CA 1.207 56.935 55.803 -0.126 0.000 0.850 75 Q CB 0.126 28.810 28.738 -0.090 0.000 0.901 75 Q HN 0.298 nan 8.270 nan 0.000 0.422 76 R N -1.657 118.635 120.500 -0.347 0.000 2.317 76 R HA 0.114 4.452 4.340 -0.004 0.000 0.208 76 R C 0.817 176.906 176.300 -0.352 0.000 0.914 76 R CA 0.546 56.347 56.100 -0.498 0.000 1.060 76 R CB 0.765 30.444 30.300 -1.035 0.000 1.015 76 R HN 0.399 nan 8.270 nan 0.000 0.498 77 G N 0.169 108.852 108.800 -0.195 0.000 2.175 77 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.244 77 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.244 77 G C 0.455 175.387 174.900 0.052 0.000 0.982 77 G CA -0.248 44.822 45.100 -0.050 0.000 0.641 77 G HN 0.532 nan 8.290 nan 0.000 0.527 78 G N -0.686 108.168 108.800 0.089 0.000 2.651 78 G HA2 0.534 4.492 3.960 -0.004 0.000 0.260 78 G HA3 0.534 4.492 3.960 -0.004 0.000 0.260 78 G C -0.096 174.885 174.900 0.135 0.000 1.216 78 G CA -0.453 44.813 45.100 0.277 0.000 0.913 78 G HN 0.328 nan 8.290 nan 0.000 0.535 79 R N -0.344 120.249 120.500 0.156 0.000 2.480 79 R HA 0.313 4.650 4.340 -0.004 0.000 0.306 79 R C -0.215 176.098 176.300 0.022 0.000 0.958 79 R CA -0.719 55.414 56.100 0.055 0.000 0.861 79 R CB 1.684 32.035 30.300 0.084 0.000 1.171 79 R HN 0.451 nan 8.270 nan 0.000 0.445 80 I N 3.307 123.799 120.570 -0.129 0.000 2.588 80 I HA 0.109 4.276 4.170 -0.004 0.000 0.283 80 I C -0.181 175.703 176.117 -0.388 0.000 1.119 80 I CA 0.576 61.799 61.300 -0.127 0.000 1.419 80 I CB 0.273 38.210 38.000 -0.105 0.000 1.394 80 I HN 0.346 nan 8.210 nan 0.000 0.562 81 F N 6.475 126.440 119.950 0.024 0.000 2.771 81 F HA 0.396 4.921 4.527 -0.003 0.000 0.365 81 F C -0.121 175.690 175.800 0.018 0.000 1.169 81 F CA -0.464 57.547 58.000 0.018 0.000 1.093 81 F CB 0.989 39.996 39.000 0.013 0.000 1.363 81 F HN 0.197 nan 8.300 nan 0.000 0.496 82 L N 3.313 124.609 121.223 0.121 0.000 2.466 82 L HA 0.446 4.784 4.340 -0.004 0.000 0.257 82 L C -0.271 176.662 176.870 0.104 0.000 1.189 82 L CA -0.173 54.722 54.840 0.091 0.000 0.813 82 L CB 0.750 42.835 42.059 0.044 0.000 1.118 82 L HN 0.543 nan 8.230 nan 0.000 0.471 83 Q N -0.315 119.531 119.800 0.077 0.000 2.462 83 Q HA 0.276 4.614 4.340 -0.004 0.000 0.285 83 Q C -1.656 174.375 176.000 0.052 0.000 1.035 83 Q CA -1.182 54.660 55.803 0.064 0.000 0.799 83 Q CB 1.944 30.717 28.738 0.058 0.000 1.452 83 Q HN 0.435 nan 8.270 nan 0.000 0.404 84 D N 1.232 121.659 120.400 0.045 0.000 2.667 84 D HA -0.047 4.590 4.640 -0.004 0.000 0.226 84 D C -0.498 175.841 176.300 0.065 0.000 1.137 84 D CA 1.073 55.101 54.000 0.046 0.000 0.855 84 D CB 0.441 41.268 40.800 0.045 0.000 1.194 84 D HN 0.294 nan 8.370 nan 0.000 0.492 85 I N 2.273 122.886 120.570 0.072 0.000 2.307 85 I HA 0.072 4.239 4.170 -0.004 0.000 0.287 85 I C 0.575 176.838 176.117 0.244 0.000 1.054 85 I CA -0.877 60.504 61.300 0.134 0.000 1.218 85 I CB 0.636 38.653 38.000 0.027 0.000 1.398 85 I HN -0.020 nan 8.210 nan 0.000 0.475 86 K N 6.671 127.226 120.400 0.258 0.000 2.489 86 K HA 0.009 4.326 4.320 -0.004 0.000 0.278 86 K C 0.224 177.102 176.600 0.463 0.000 1.000 86 K CA 0.098 56.542 56.287 0.261 0.000 1.012 86 K CB 0.445 32.996 32.500 0.084 0.000 0.903 86 K HN 0.480 nan 8.250 nan 0.000 0.485 87 K N 3.388 123.980 120.400 0.321 0.000 2.219 87 K HA 0.253 4.571 4.320 -0.004 0.000 0.258 87 K C -2.198 174.501 176.600 0.166 0.000 1.008 87 K CA -1.541 54.858 56.287 0.186 0.000 0.928 87 K CB -0.003 32.546 32.500 0.081 0.000 0.983 87 K HN 0.224 nan 8.250 nan 0.000 0.484 88 P HA 0.007 nan 4.420 nan 0.000 0.269 88 P C -0.190 177.141 177.300 0.052 0.000 1.215 88 P CA -0.170 62.958 63.100 0.045 0.000 0.780 88 P CB 0.469 32.173 31.700 0.008 0.000 0.898 89 D N 0.867 121.327 120.400 0.100 0.000 2.133 89 D HA -0.125 4.513 4.640 -0.004 0.000 0.195 89 D C 0.660 176.836 176.300 -0.206 0.000 0.997 89 D CA 1.606 55.595 54.000 -0.019 0.000 0.840 89 D CB 0.157 40.967 40.800 0.016 0.000 0.947 89 D HN 0.376 nan 8.370 nan 0.000 0.452 90 R N -0.690 119.536 120.500 -0.456 0.000 2.923 90 R HA 0.406 4.743 4.340 -0.004 0.000 0.252 90 R C 0.238 176.101 176.300 -0.728 0.000 1.130 90 R CA -0.680 54.966 56.100 -0.756 0.000 1.043 90 R CB 1.191 30.704 30.300 -1.312 0.000 1.205 90 R HN -0.153 nan 8.270 nan 0.000 0.495 91 D N -0.856 119.140 120.400 -0.674 0.000 2.461 91 D HA -0.012 4.626 4.640 -0.004 0.000 0.266 91 D C -0.642 175.324 176.300 -0.556 0.000 1.085 91 D CA 0.651 54.387 54.000 -0.440 0.000 0.887 91 D CB 0.744 41.400 40.800 -0.240 0.000 1.309 91 D HN 0.389 nan 8.370 nan 0.000 0.498 92 D N -0.249 119.719 120.400 -0.720 0.000 2.381 92 D HA 0.073 4.711 4.640 -0.004 0.000 0.235 92 D C -0.304 175.327 176.300 -1.116 0.000 1.068 92 D CA -0.560 52.987 54.000 -0.754 0.000 0.832 92 D CB 0.672 41.245 40.800 -0.379 0.000 1.101 92 D HN -0.030 nan 8.370 nan 0.000 0.515 93 W N 3.645 124.138 121.300 -1.344 0.000 3.400 93 W HA 0.168 4.826 4.660 -0.003 0.000 0.347 93 W C 1.454 177.634 176.519 -0.565 0.000 1.218 93 W CA -0.337 56.487 57.345 -0.868 0.000 1.837 93 W CB 0.089 29.107 29.460 -0.736 0.000 1.067 93 W HN 0.592 nan 8.180 nan 0.000 0.701 94 E N -0.650 119.331 120.200 -0.365 0.000 4.340 94 E HA -0.355 3.992 4.350 -0.004 0.000 0.194 94 E C 0.768 177.471 176.600 0.171 0.000 1.304 94 E CA 2.124 58.508 56.400 -0.026 0.000 2.260 94 E CB -1.492 28.202 29.700 -0.010 0.000 1.882 94 E HN 0.282 nan 8.360 nan 0.000 0.326 95 S N -1.915 113.915 115.700 0.218 0.000 2.688 95 S HA 0.591 5.059 4.470 -0.004 0.000 0.275 95 S C 0.880 175.735 174.600 0.424 0.000 1.175 95 S CA -0.304 58.064 58.200 0.280 0.000 0.818 95 S CB 1.335 64.633 63.200 0.164 0.000 1.157 95 S HN 0.402 nan 8.310 nan 0.000 0.482 96 G N 0.356 109.323 108.800 0.278 0.000 2.421 96 G HA2 -0.087 3.871 3.960 -0.004 0.000 0.216 96 G HA3 -0.087 3.871 3.960 -0.004 0.000 0.216 96 G C 1.218 176.295 174.900 0.294 0.000 1.171 96 G CA 1.102 46.228 45.100 0.044 0.000 0.775 96 G HN 0.716 nan 8.290 nan 0.000 0.543 97 L N 1.424 122.755 121.223 0.179 0.000 2.017 97 L HA -0.032 4.306 4.340 -0.004 0.000 0.208 97 L C 2.292 179.282 176.870 0.200 0.000 1.073 97 L CA 2.554 57.483 54.840 0.150 0.000 0.745 97 L CB -1.033 41.074 42.059 0.079 0.000 0.894 97 L HN 0.298 nan 8.230 nan 0.000 0.432 98 N N -0.328 118.496 118.700 0.207 0.000 2.149 98 N HA -0.175 4.563 4.740 -0.004 0.000 0.188 98 N C 1.758 177.430 175.510 0.270 0.000 1.019 98 N CA 1.647 54.820 53.050 0.206 0.000 0.857 98 N CB -0.244 38.346 38.487 0.173 0.000 0.997 98 N HN 0.522 nan 8.380 nan 0.000 0.426 99 A N 0.155 123.198 122.820 0.371 0.000 1.898 99 A HA -0.076 4.242 4.320 -0.004 0.000 0.216 99 A C 2.168 179.955 177.584 0.340 0.000 1.181 99 A CA 1.199 53.435 52.037 0.331 0.000 0.620 99 A CB -0.445 18.909 19.000 0.589 0.000 0.819 99 A HN 0.277 nan 8.150 nan 0.000 0.442 100 M N -0.048 119.823 119.600 0.452 0.000 2.080 100 M HA -0.161 4.316 4.480 -0.004 0.000 0.260 100 M C 1.903 178.372 176.300 0.281 0.000 1.068 100 M CA 1.682 57.235 55.300 0.422 0.000 1.109 100 M CB -1.515 31.274 32.600 0.315 0.000 1.342 100 M HN 0.557 nan 8.290 nan 0.000 0.405 101 E N 0.084 120.410 120.200 0.211 0.000 2.110 101 E HA -0.110 4.238 4.350 -0.004 0.000 0.193 101 E C 2.078 178.765 176.600 0.145 0.000 0.988 101 E CA 1.202 57.696 56.400 0.156 0.000 0.804 101 E CB -0.196 29.581 29.700 0.127 0.000 0.745 101 E HN 0.512 nan 8.360 nan 0.000 0.458 102 A N 1.646 124.555 122.820 0.149 0.000 1.902 102 A HA -0.125 4.193 4.320 -0.004 0.000 0.217 102 A C 2.417 180.031 177.584 0.049 0.000 1.181 102 A CA 1.701 53.803 52.037 0.109 0.000 0.623 102 A CB -0.659 18.415 19.000 0.124 0.000 0.818 102 A HN 0.294 nan 8.150 nan 0.000 0.443 103 A N -0.480 122.392 122.820 0.086 0.000 1.902 103 A HA -0.025 4.293 4.320 -0.004 0.000 0.217 103 A C 2.086 179.779 177.584 0.180 0.000 1.181 103 A CA 1.700 53.828 52.037 0.152 0.000 0.623 103 A CB -0.640 18.648 19.000 0.480 0.000 0.818 103 A HN 0.720 nan 8.150 nan 0.000 0.443 104 L N -0.520 120.814 121.223 0.185 0.000 2.043 104 L HA -0.218 4.120 4.340 -0.004 0.000 0.212 104 L C 2.299 179.235 176.870 0.110 0.000 1.075 104 L CA 2.255 57.183 54.840 0.147 0.000 0.752 104 L CB -0.793 41.342 42.059 0.126 0.000 0.891 104 L HN 0.369 nan 8.230 nan 0.000 0.432 105 Q N -0.965 118.892 119.800 0.095 0.000 2.049 105 Q HA -0.128 4.210 4.340 -0.004 0.000 0.198 105 Q C 2.254 178.298 176.000 0.073 0.000 0.971 105 Q CA 1.567 57.417 55.803 0.078 0.000 0.833 105 Q CB -0.731 28.053 28.738 0.076 0.000 0.896 105 Q HN 0.503 nan 8.270 nan 0.000 0.434 106 L N 1.814 123.068 121.223 0.052 0.000 2.021 106 L HA -0.215 4.122 4.340 -0.004 0.000 0.215 106 L C 1.986 178.898 176.870 0.070 0.000 1.074 106 L CA 1.962 56.817 54.840 0.025 0.000 0.760 106 L CB -0.568 41.415 42.059 -0.127 0.000 0.889 106 L HN 0.105 nan 8.230 nan 0.000 0.433 107 E N -0.012 120.250 120.200 0.105 0.000 2.072 107 E HA -0.218 4.129 4.350 -0.004 0.000 0.191 107 E C 2.259 178.919 176.600 0.099 0.000 0.985 107 E CA 1.298 57.776 56.400 0.130 0.000 0.801 107 E CB -0.215 29.583 29.700 0.163 0.000 0.750 107 E HN 0.545 nan 8.360 nan 0.000 0.452 108 K N 0.613 121.065 120.400 0.086 0.000 2.147 108 K HA -0.080 4.238 4.320 -0.004 0.000 0.205 108 K C 1.920 178.558 176.600 0.063 0.000 1.049 108 K CA 1.176 57.504 56.287 0.068 0.000 0.936 108 K CB -0.109 32.428 32.500 0.061 0.000 0.722 108 K HN 0.138 nan 8.250 nan 0.000 0.446 109 N N -0.222 118.520 118.700 0.069 0.000 2.135 109 N HA -0.124 4.614 4.740 -0.004 0.000 0.186 109 N C 1.573 177.125 175.510 0.070 0.000 1.027 109 N CA 0.955 54.044 53.050 0.065 0.000 0.849 109 N CB 0.117 38.648 38.487 0.073 0.000 1.002 109 N HN -0.097 nan 8.380 nan 0.000 0.425 110 V N 1.447 121.413 119.914 0.087 0.000 2.490 110 V HA -0.179 3.939 4.120 -0.004 0.000 0.250 110 V C 1.920 178.060 176.094 0.076 0.000 1.061 110 V CA 1.372 63.728 62.300 0.094 0.000 1.064 110 V CB -0.637 31.261 31.823 0.125 0.000 0.670 110 V HN 0.367 nan 8.190 nan 0.000 0.461 111 N N 0.220 118.964 118.700 0.072 0.000 2.188 111 N HA -0.188 4.549 4.740 -0.004 0.000 0.184 111 N C 1.851 177.388 175.510 0.044 0.000 1.018 111 N CA 1.359 54.444 53.050 0.058 0.000 0.858 111 N CB -0.186 38.334 38.487 0.055 0.000 0.989 111 N HN 0.414 nan 8.380 nan 0.000 0.426 112 Q N 0.104 119.930 119.800 0.043 0.000 2.084 112 Q HA -0.049 4.289 4.340 -0.004 0.000 0.202 112 Q C 2.100 178.120 176.000 0.033 0.000 0.978 112 Q CA 1.754 57.578 55.803 0.035 0.000 0.844 112 Q CB -0.936 27.822 28.738 0.033 0.000 0.898 112 Q HN 0.339 nan 8.270 nan 0.000 0.426 113 S N -1.104 114.617 115.700 0.034 0.000 2.382 113 S HA -0.068 4.400 4.470 -0.004 0.000 0.228 113 S C 1.824 176.437 174.600 0.021 0.000 1.027 113 S CA 1.042 59.258 58.200 0.026 0.000 0.991 113 S CB -0.247 62.971 63.200 0.029 0.000 0.823 113 S HN 0.471 nan 8.310 nan 0.000 0.469 114 L N 0.792 122.028 121.223 0.022 0.000 2.056 114 L HA -0.042 4.296 4.340 -0.004 0.000 0.207 114 L C 2.403 179.303 176.870 0.051 0.000 1.078 114 L CA 1.017 55.864 54.840 0.012 0.000 0.749 114 L CB -0.423 41.647 42.059 0.017 0.000 0.901 114 L HN 0.345 nan 8.230 nan 0.000 0.433 115 L N -0.664 120.588 121.223 0.048 0.000 2.046 115 L HA -0.211 4.127 4.340 -0.004 0.000 0.208 115 L C 2.484 179.408 176.870 0.089 0.000 1.077 115 L CA 1.301 56.178 54.840 0.063 0.000 0.747 115 L CB -0.481 41.598 42.059 0.034 0.000 0.896 115 L HN 0.273 nan 8.230 nan 0.000 0.432 116 E N -0.071 120.162 120.200 0.056 0.000 2.077 116 E HA -0.257 4.090 4.350 -0.004 0.000 0.193 116 E C 2.117 178.743 176.600 0.042 0.000 0.989 116 E CA 1.017 57.443 56.400 0.043 0.000 0.800 116 E CB -0.147 29.568 29.700 0.024 0.000 0.746 116 E HN 0.242 nan 8.360 nan 0.000 0.452 117 L N 0.894 122.143 121.223 0.043 0.000 2.046 117 L HA -0.192 4.146 4.340 -0.004 0.000 0.208 117 L C 2.361 179.261 176.870 0.049 0.000 1.077 117 L CA 1.799 56.657 54.840 0.030 0.000 0.747 117 L CB -0.470 41.599 42.059 0.016 0.000 0.896 117 L HN 0.246 nan 8.230 nan 0.000 0.432 118 H N -0.487 118.586 119.070 0.006 0.000 2.389 118 H HA -0.205 4.349 4.556 -0.004 0.000 0.299 118 H C 2.179 177.515 175.328 0.014 0.000 1.081 118 H CA 1.873 57.931 56.048 0.016 0.000 1.345 118 H CB 0.379 30.152 29.762 0.019 0.000 1.393 118 H HN 0.262 nan 8.280 nan 0.000 0.520 119 K N 0.786 121.236 120.400 0.083 0.000 2.057 119 K HA -0.129 4.188 4.320 -0.004 0.000 0.207 119 K C 2.354 178.935 176.600 -0.032 0.000 1.049 119 K CA 1.287 57.595 56.287 0.034 0.000 0.931 119 K CB -0.586 31.945 32.500 0.052 0.000 0.714 119 K HN 0.245 nan 8.250 nan 0.000 0.440 120 L N 0.400 121.606 121.223 -0.030 0.000 2.083 120 L HA 0.041 4.378 4.340 -0.004 0.000 0.209 120 L C 2.098 178.928 176.870 -0.067 0.000 1.083 120 L CA 2.106 56.921 54.840 -0.042 0.000 0.752 120 L CB -0.964 41.074 42.059 -0.035 0.000 0.899 120 L HN 0.235 nan 8.230 nan 0.000 0.433 121 A N -1.391 121.369 122.820 -0.099 0.000 1.933 121 A HA -0.180 4.138 4.320 -0.004 0.000 0.218 121 A C 2.239 179.744 177.584 -0.132 0.000 1.175 121 A CA 2.233 54.202 52.037 -0.114 0.000 0.628 121 A CB -1.180 17.725 19.000 -0.158 0.000 0.814 121 A HN 0.525 nan 8.150 nan 0.000 0.444 122 T N 0.280 114.721 114.554 -0.188 0.000 2.701 122 T HA -0.118 4.229 4.350 -0.004 0.000 0.263 122 T C 1.518 176.181 174.700 -0.061 0.000 1.040 122 T CA 1.472 63.493 62.100 -0.131 0.000 1.147 122 T CB -0.455 68.344 68.868 -0.115 0.000 0.865 122 T HN 0.451 nan 8.240 nan 0.000 0.426 123 D N 1.108 121.479 120.400 -0.049 0.000 2.149 123 D HA -0.065 4.573 4.640 -0.004 0.000 0.198 123 D C 1.844 178.127 176.300 -0.028 0.000 0.990 123 D CA 0.938 54.920 54.000 -0.030 0.000 0.839 123 D CB -0.092 40.693 40.800 -0.025 0.000 0.948 123 D HN 0.227 nan 8.370 nan 0.000 0.460 124 K N 0.819 121.197 120.400 -0.036 0.000 2.458 124 K HA 0.049 4.366 4.320 -0.004 0.000 0.194 124 K C -0.030 176.561 176.600 -0.014 0.000 1.024 124 K CA -0.211 56.059 56.287 -0.028 0.000 1.108 124 K CB -0.176 32.301 32.500 -0.039 0.000 0.846 124 K HN 0.077 nan 8.250 nan 0.000 0.518 125 N N 2.766 121.456 118.700 -0.017 0.000 2.688 125 N HA -0.201 4.537 4.740 -0.004 0.000 0.258 125 N C -0.730 174.789 175.510 0.014 0.000 1.016 125 N CA 0.813 53.861 53.050 -0.004 0.000 0.747 125 N CB -0.769 37.719 38.487 0.003 0.000 0.895 125 N HN 0.288 nan 8.380 nan 0.000 0.543 126 D N 0.266 120.674 120.400 0.014 0.000 2.483 126 D HA 0.216 4.853 4.640 -0.004 0.000 0.281 126 D C -1.107 175.226 176.300 0.056 0.000 1.174 126 D CA -1.974 52.060 54.000 0.058 0.000 0.938 126 D CB 0.903 41.751 40.800 0.080 0.000 1.002 126 D HN 0.135 nan 8.370 nan 0.000 0.501 127 P HA -0.242 nan 4.420 nan 0.000 0.216 127 P C 1.340 178.696 177.300 0.093 0.000 1.153 127 P CA 1.266 64.403 63.100 0.061 0.000 0.858 127 P CB 0.253 31.992 31.700 0.065 0.000 0.789 128 H N 0.219 119.322 119.070 0.055 0.000 2.319 128 H HA -0.127 4.426 4.556 -0.004 0.000 0.299 128 H C 1.903 177.300 175.328 0.116 0.000 1.092 128 H CA 1.577 57.670 56.048 0.075 0.000 1.302 128 H CB -0.872 28.918 29.762 0.046 0.000 1.373 128 H HN -0.037 nan 8.280 nan 0.000 0.497 129 L N -0.326 120.897 121.223 0.000 0.000 2.201 129 L HA -0.066 4.272 4.340 -0.004 0.000 0.212 129 L C 2.120 179.018 176.870 0.046 0.000 1.105 129 L CA 1.270 56.106 54.840 -0.007 0.000 0.775 129 L CB -0.887 41.232 42.059 0.100 0.000 0.913 129 L HN 0.489 nan 8.230 nan 0.000 0.440 130 C N -0.551 118.759 119.300 0.016 0.000 2.476 130 C HA -0.094 4.363 4.460 -0.004 0.000 0.278 130 C C 2.446 177.530 174.990 0.158 0.000 1.274 130 C CA 0.908 59.947 59.018 0.035 0.000 1.713 130 C CB -0.788 26.916 27.740 -0.060 0.000 2.039 130 C HN 0.650 nan 8.230 nan 0.000 0.484 131 D N -0.315 120.128 120.400 0.072 0.000 2.117 131 D HA -0.161 4.477 4.640 -0.004 0.000 0.197 131 D C 1.846 178.146 176.300 -0.001 0.000 0.987 131 D CA 1.006 55.026 54.000 0.033 0.000 0.829 131 D CB -0.263 40.542 40.800 0.007 0.000 0.961 131 D HN 0.457 nan 8.370 nan 0.000 0.460 132 F N 0.692 120.549 119.950 -0.155 0.000 2.095 132 F HA -0.146 4.379 4.527 -0.004 0.000 0.298 132 F C 1.971 177.817 175.800 0.078 0.000 1.104 132 F CA 1.477 59.420 58.000 -0.096 0.000 1.232 132 F CB -0.158 38.770 39.000 -0.119 0.000 0.987 132 F HN 0.007 nan 8.300 nan 0.000 0.475 133 I N -0.042 120.712 120.570 0.308 0.000 2.353 133 I HA -0.233 3.935 4.170 -0.004 0.000 0.248 133 I C 2.233 178.442 176.117 0.153 0.000 1.119 133 I CA 1.375 62.841 61.300 0.277 0.000 1.417 133 I CB -0.555 37.605 38.000 0.268 0.000 1.078 133 I HN 0.209 nan 8.210 nan 0.000 0.421 134 E N 0.400 120.653 120.200 0.089 0.000 2.031 134 E HA -0.194 4.154 4.350 -0.004 0.000 0.193 134 E C 2.130 178.688 176.600 -0.070 0.000 0.994 134 E CA 1.976 58.367 56.400 -0.014 0.000 0.800 134 E CB -0.138 29.561 29.700 -0.002 0.000 0.752 134 E HN 0.407 nan 8.360 nan 0.000 0.447 135 T N -0.584 113.874 114.554 -0.159 0.000 2.857 135 T HA -0.075 4.273 4.350 -0.004 0.000 0.266 135 T C 1.301 175.819 174.700 -0.303 0.000 1.048 135 T CA 1.112 63.048 62.100 -0.274 0.000 1.139 135 T CB -0.157 68.451 68.868 -0.434 0.000 0.874 135 T HN 0.301 nan 8.240 nan 0.000 0.455 136 H N -1.631 117.294 119.070 -0.242 0.000 2.592 136 H HA 0.231 4.785 4.556 -0.004 0.000 0.265 136 H C 0.943 175.917 175.328 -0.591 0.000 0.955 136 H CA 0.306 56.094 56.048 -0.433 0.000 1.175 136 H CB 0.542 29.876 29.762 -0.713 0.000 1.433 136 H HN 0.318 nan 8.280 nan 0.000 0.537 137 Y N -1.046 119.194 120.300 -0.100 0.000 3.208 137 Y HA 0.081 4.629 4.550 -0.003 0.000 0.205 137 Y C 1.958 177.805 175.900 -0.088 0.000 0.923 137 Y CA -0.329 57.698 58.100 -0.122 0.000 1.596 137 Y CB -0.300 38.106 38.460 -0.091 0.000 1.478 137 Y HN -0.129 nan 8.280 nan 0.000 0.409 138 L N 1.209 122.496 121.223 0.107 0.000 2.040 138 L HA -0.408 3.930 4.340 -0.004 0.000 0.228 138 L C 1.915 178.781 176.870 -0.006 0.000 1.092 138 L CA 2.535 57.386 54.840 0.019 0.000 0.805 138 L CB -1.078 40.954 42.059 -0.044 0.000 0.905 138 L HN 0.475 nan 8.230 nan 0.000 0.443 139 N N -0.691 117.995 118.700 -0.024 0.000 2.166 139 N HA -0.150 4.588 4.740 -0.004 0.000 0.186 139 N C 1.642 177.139 175.510 -0.021 0.000 1.019 139 N CA 1.841 54.875 53.050 -0.027 0.000 0.856 139 N CB -1.114 37.351 38.487 -0.037 0.000 0.993 139 N HN 0.319 nan 8.380 nan 0.000 0.426 140 C N 0.103 119.383 119.300 -0.034 0.000 2.446 140 C HA 0.033 4.491 4.460 -0.004 0.000 0.277 140 C C 2.709 177.699 174.990 0.000 0.000 1.275 140 C CA 0.333 59.334 59.018 -0.028 0.000 1.727 140 C CB -0.874 26.818 27.740 -0.080 0.000 2.010 140 C HN 0.455 nan 8.230 nan 0.000 0.486 141 Q N 0.593 120.397 119.800 0.007 0.000 2.061 141 Q HA -0.143 4.195 4.340 -0.004 0.000 0.204 141 Q C 2.455 178.475 176.000 0.033 0.000 0.984 141 Q CA 1.455 57.280 55.803 0.036 0.000 0.846 141 Q CB -0.810 27.957 28.738 0.048 0.000 0.902 141 Q HN 0.599 nan 8.270 nan 0.000 0.421 142 V N 0.305 120.229 119.914 0.017 0.000 2.392 142 V HA -0.300 3.818 4.120 -0.004 0.000 0.249 142 V C 2.534 178.635 176.094 0.012 0.000 1.059 142 V CA 1.586 63.893 62.300 0.012 0.000 1.051 142 V CB -0.732 31.091 31.823 -0.000 0.000 0.658 142 V HN 0.362 nan 8.190 nan 0.000 0.455 143 C N 0.070 119.376 119.300 0.010 0.000 2.453 143 C HA -0.041 4.416 4.460 -0.004 0.000 0.277 143 C C 3.108 178.110 174.990 0.021 0.000 1.262 143 C CA 0.752 59.776 59.018 0.009 0.000 1.718 143 C CB -1.281 26.464 27.740 0.009 0.000 2.031 143 C HN 0.634 nan 8.230 nan 0.000 0.480 144 A N 0.529 123.374 122.820 0.041 0.000 1.877 144 A HA -0.125 4.193 4.320 -0.004 0.000 0.216 144 A C 2.018 179.646 177.584 0.073 0.000 1.186 144 A CA 1.660 53.739 52.037 0.071 0.000 0.620 144 A CB -0.643 18.412 19.000 0.093 0.000 0.822 144 A HN 0.594 nan 8.150 nan 0.000 0.443 145 I N -0.696 119.912 120.570 0.064 0.000 2.286 145 I HA -0.252 3.916 4.170 -0.004 0.000 0.248 145 I C 2.527 178.660 176.117 0.028 0.000 1.115 145 I CA 1.840 63.176 61.300 0.061 0.000 1.392 145 I CB -0.201 37.831 38.000 0.053 0.000 1.065 145 I HN 0.284 nan 8.210 nan 0.000 0.418 146 K N 0.826 121.230 120.400 0.007 0.000 2.057 146 K HA -0.156 4.161 4.320 -0.004 0.000 0.207 146 K C 2.172 178.728 176.600 -0.073 0.000 1.049 146 K CA 1.703 57.976 56.287 -0.022 0.000 0.931 146 K CB -0.731 31.756 32.500 -0.021 0.000 0.714 146 K HN 0.266 nan 8.250 nan 0.000 0.440 147 C N 0.284 119.533 119.300 -0.085 0.000 2.413 147 C HA -0.057 4.401 4.460 -0.004 0.000 0.276 147 C C 2.509 177.256 174.990 -0.405 0.000 1.236 147 C CA 0.869 59.749 59.018 -0.230 0.000 1.735 147 C CB -0.988 26.704 27.740 -0.080 0.000 2.031 147 C HN 0.511 nan 8.230 nan 0.000 0.474 148 L N 0.341 121.508 121.223 -0.093 0.000 2.046 148 L HA -0.035 4.303 4.340 -0.004 0.000 0.208 148 L C 2.811 179.687 176.870 0.009 0.000 1.077 148 L CA 1.725 56.592 54.840 0.046 0.000 0.747 148 L CB -1.223 40.944 42.059 0.179 0.000 0.896 148 L HN 0.512 nan 8.230 nan 0.000 0.432 149 G N -0.104 108.690 108.800 -0.010 0.000 2.446 149 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.217 149 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.217 149 G C 1.101 175.989 174.900 -0.019 0.000 1.168 149 G CA 1.101 46.202 45.100 0.002 0.000 0.771 149 G HN 0.300 nan 8.290 nan 0.000 0.551 150 D N 0.103 120.452 120.400 -0.085 0.000 2.104 150 D HA -0.093 4.545 4.640 -0.004 0.000 0.194 150 D C 2.295 178.610 176.300 0.024 0.000 0.994 150 D CA 1.039 54.999 54.000 -0.067 0.000 0.830 150 D CB -0.437 40.280 40.800 -0.137 0.000 0.959 150 D HN 0.331 nan 8.370 nan 0.000 0.452 151 H N 0.114 119.216 119.070 0.053 0.000 2.319 151 H HA -0.044 4.510 4.556 -0.004 0.000 0.299 151 H C 2.473 177.704 175.328 -0.163 0.000 1.092 151 H CA 0.635 56.697 56.048 0.023 0.000 1.302 151 H CB -0.779 29.008 29.762 0.042 0.000 1.373 151 H HN 0.030 nan 8.280 nan 0.000 0.497 152 V N 0.775 120.726 119.914 0.062 0.000 2.255 152 V HA -0.285 3.833 4.120 -0.004 0.000 0.247 152 V C 2.517 178.601 176.094 -0.015 0.000 1.051 152 V CA 2.410 64.719 62.300 0.014 0.000 1.018 152 V CB -0.946 30.910 31.823 0.055 0.000 0.641 152 V HN 0.463 nan 8.190 nan 0.000 0.445 153 T N -0.064 114.495 114.554 0.008 0.000 2.665 153 T HA -0.258 4.089 4.350 -0.004 0.000 0.268 153 T C 1.711 176.415 174.700 0.007 0.000 1.035 153 T CA 2.237 64.343 62.100 0.011 0.000 1.151 153 T CB -0.560 68.320 68.868 0.019 0.000 0.862 153 T HN 0.601 nan 8.240 nan 0.000 0.438 154 N N 0.434 119.145 118.700 0.018 0.000 2.084 154 N HA 0.006 4.744 4.740 -0.004 0.000 0.190 154 N C 1.894 177.375 175.510 -0.049 0.000 1.030 154 N CA 0.853 53.929 53.050 0.044 0.000 0.849 154 N CB -0.245 38.370 38.487 0.214 0.000 1.012 154 N HN 0.248 nan 8.380 nan 0.000 0.423 155 L N 0.973 122.055 121.223 -0.235 0.000 2.042 155 L HA -0.168 4.170 4.340 -0.004 0.000 0.210 155 L C 2.569 179.399 176.870 -0.067 0.000 1.076 155 L CA 1.167 55.867 54.840 -0.233 0.000 0.749 155 L CB -0.305 41.558 42.059 -0.327 0.000 0.893 155 L HN 0.186 nan 8.230 nan 0.000 0.432 156 R N 0.104 120.581 120.500 -0.040 0.000 2.080 156 R HA -0.184 4.154 4.340 -0.004 0.000 0.236 156 R C 2.297 178.603 176.300 0.010 0.000 1.137 156 R CA 1.500 57.599 56.100 -0.002 0.000 0.943 156 R CB -0.229 30.076 30.300 0.007 0.000 0.846 156 R HN 0.332 nan 8.270 nan 0.000 0.431 157 K N -0.006 120.402 120.400 0.013 0.000 2.283 157 K HA -0.054 4.264 4.320 -0.004 0.000 0.202 157 K C 1.942 178.562 176.600 0.033 0.000 1.048 157 K CA 1.082 57.383 56.287 0.024 0.000 0.948 157 K CB 0.039 32.555 32.500 0.028 0.000 0.742 157 K HN 0.185 nan 8.250 nan 0.000 0.458 158 M N -1.030 118.593 119.600 0.039 0.000 2.492 158 M HA 0.016 4.494 4.480 -0.004 0.000 0.262 158 M C 0.970 177.303 176.300 0.054 0.000 1.090 158 M CA 0.979 56.315 55.300 0.059 0.000 1.110 158 M CB 0.659 33.314 32.600 0.091 0.000 1.407 158 M HN 0.416 nan 8.290 nan 0.000 0.470 159 G N 0.112 108.936 108.800 0.040 0.000 2.175 159 G HA2 -0.096 3.861 3.960 -0.004 0.000 0.182 159 G HA3 -0.096 3.861 3.960 -0.004 0.000 0.182 159 G C 0.106 175.030 174.900 0.041 0.000 1.003 159 G CA -0.200 44.924 45.100 0.040 0.000 0.666 159 G HN 0.636 nan 8.290 nan 0.000 0.506 160 A N 0.810 123.653 122.820 0.037 0.000 2.386 160 A HA 0.728 5.046 4.320 -0.004 0.000 0.248 160 A C -0.224 177.381 177.584 0.036 0.000 1.082 160 A CA -0.388 51.672 52.037 0.039 0.000 0.789 160 A CB 0.756 19.772 19.000 0.026 0.000 1.025 160 A HN 0.132 nan 8.150 nan 0.000 0.490 161 P HA -0.007 nan 4.420 nan 0.000 0.245 161 P C 0.674 178.002 177.300 0.048 0.000 1.203 161 P CA 0.475 63.606 63.100 0.052 0.000 0.792 161 P CB 0.356 32.092 31.700 0.060 0.000 0.997 162 E N 0.826 121.049 120.200 0.040 0.000 2.097 162 E HA -0.117 4.230 4.350 -0.004 0.000 0.196 162 E C 0.961 177.583 176.600 0.038 0.000 1.000 162 E CA 0.863 57.284 56.400 0.035 0.000 0.804 162 E CB -1.284 28.433 29.700 0.029 0.000 0.740 162 E HN 0.135 nan 8.360 nan 0.000 0.454 163 S N 0.590 116.317 115.700 0.044 0.000 2.448 163 S HA 0.363 4.831 4.470 -0.004 0.000 0.279 163 S C 1.023 175.662 174.600 0.064 0.000 1.195 163 S CA -0.013 58.217 58.200 0.050 0.000 1.051 163 S CB 0.989 64.223 63.200 0.056 0.000 0.948 163 S HN 0.289 nan 8.310 nan 0.000 0.493 164 G N 4.384 113.218 108.800 0.057 0.000 2.464 164 G HA2 -0.054 3.903 3.960 -0.004 0.000 0.217 164 G HA3 -0.054 3.903 3.960 -0.004 0.000 0.217 164 G C 1.145 176.110 174.900 0.107 0.000 1.138 164 G CA 0.317 45.459 45.100 0.070 0.000 0.793 164 G HN 0.666 nan 8.290 nan 0.000 0.539 165 L N 1.277 122.554 121.223 0.091 0.000 2.093 165 L HA 0.182 4.520 4.340 -0.004 0.000 0.208 165 L C 3.046 180.040 176.870 0.207 0.000 1.085 165 L CA 1.888 56.804 54.840 0.127 0.000 0.755 165 L CB -0.531 41.576 42.059 0.079 0.000 0.904 165 L HN 0.217 nan 8.230 nan 0.000 0.435 166 A N -0.658 122.259 122.820 0.161 0.000 1.865 166 A HA -0.225 4.093 4.320 -0.004 0.000 0.217 166 A C 2.135 179.860 177.584 0.235 0.000 1.191 166 A CA 1.869 54.011 52.037 0.176 0.000 0.623 166 A CB -0.678 18.393 19.000 0.118 0.000 0.826 166 A HN 0.566 nan 8.150 nan 0.000 0.444 167 E N -1.518 118.805 120.200 0.205 0.000 2.118 167 E HA -0.238 4.110 4.350 -0.004 0.000 0.195 167 E C 1.886 178.682 176.600 0.327 0.000 0.992 167 E CA 1.562 58.107 56.400 0.241 0.000 0.804 167 E CB -0.416 29.341 29.700 0.096 0.000 0.741 167 E HN 0.786 nan 8.360 nan 0.000 0.458 168 Y N 1.968 122.358 120.300 0.149 0.000 2.049 168 Y HA -0.250 4.298 4.550 -0.003 0.000 0.277 168 Y C 2.240 178.212 175.900 0.119 0.000 1.143 168 Y CA 1.656 59.826 58.100 0.118 0.000 1.115 168 Y CB -0.498 38.003 38.460 0.068 0.000 0.975 168 Y HN -0.090 nan 8.280 nan 0.000 0.487 169 L N -1.179 120.175 121.223 0.218 0.000 2.013 169 L HA -0.262 4.076 4.340 -0.004 0.000 0.212 169 L C 2.436 179.348 176.870 0.070 0.000 1.073 169 L CA 1.831 56.741 54.840 0.117 0.000 0.753 169 L CB -0.952 41.282 42.059 0.292 0.000 0.890 169 L HN 0.306 nan 8.230 nan 0.000 0.432 170 F N 1.467 121.447 119.950 0.051 0.000 2.126 170 F HA -0.313 4.213 4.527 -0.003 0.000 0.299 170 F C 2.229 177.935 175.800 -0.156 0.000 1.096 170 F CA 2.135 60.129 58.000 -0.010 0.000 1.255 170 F CB -0.314 38.718 39.000 0.053 0.000 0.997 170 F HN 0.185 nan 8.300 nan 0.000 0.479 171 D N -0.274 120.146 120.400 0.033 0.000 2.133 171 D HA -0.217 4.421 4.640 -0.004 0.000 0.195 171 D C 2.058 178.122 176.300 -0.393 0.000 0.997 171 D CA 1.637 55.544 54.000 -0.154 0.000 0.840 171 D CB 0.032 40.881 40.800 0.082 0.000 0.947 171 D HN 0.096 nan 8.370 nan 0.000 0.452 172 K N -0.520 119.613 120.400 -0.444 0.000 2.076 172 K HA -0.059 4.258 4.320 -0.004 0.000 0.204 172 K C 2.164 178.448 176.600 -0.526 0.000 1.051 172 K CA 0.990 56.961 56.287 -0.527 0.000 0.949 172 K CB -0.458 31.633 32.500 -0.683 0.000 0.726 172 K HN 0.469 nan 8.250 nan 0.000 0.443 173 H N -0.108 118.769 119.070 -0.320 0.000 2.465 173 H HA 0.103 4.657 4.556 -0.004 0.000 0.289 173 H C 1.501 176.584 175.328 -0.409 0.000 1.022 173 H CA 1.146 57.017 56.048 -0.295 0.000 1.340 173 H CB 0.460 30.101 29.762 -0.201 0.000 1.437 173 H HN 0.118 nan 8.280 nan 0.000 0.539 174 T N 0.482 114.684 114.554 -0.586 0.000 3.045 174 T HA 0.149 4.497 4.350 -0.004 0.000 0.239 174 T C 2.093 176.348 174.700 -0.743 0.000 1.008 174 T CA 0.013 61.667 62.100 -0.743 0.000 1.143 174 T CB 0.196 68.292 68.868 -1.287 0.000 0.894 174 T HN 0.084 nan 8.240 nan 0.000 0.451 175 L N 0.953 121.637 121.223 -0.899 0.000 2.591 175 L HA 0.331 4.669 4.340 -0.004 0.000 0.228 175 L C 1.353 177.946 176.870 -0.461 0.000 1.133 175 L CA -0.247 54.146 54.840 -0.744 0.000 0.880 175 L CB -0.262 41.246 42.059 -0.918 0.000 1.033 175 L HN 0.194 nan 8.230 nan 0.000 0.450 176 G N 0.000 108.557 108.800 -0.405 0.000 5.446 176 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 176 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 176 G CA 0.000 44.927 45.100 -0.289 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925