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_H 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 0.000 174.714 174.700 0.024 0.000 1.109 5 T CA 0.000 62.117 62.100 0.028 0.000 1.349 5 T CB 0.000 68.881 68.868 0.021 0.000 0.612 6 S N 1.656 117.374 115.700 0.029 0.000 2.562 6 S HA 0.081 4.550 4.470 -0.001 0.000 0.281 6 S C 1.674 176.278 174.600 0.006 0.000 1.333 6 S CA -0.096 58.113 58.200 0.016 0.000 1.052 6 S CB 0.723 63.932 63.200 0.016 0.000 0.884 6 S HN 0.782 nan 8.310 nan 0.000 0.506 7 Q N 3.307 123.105 119.800 -0.003 0.000 2.297 7 Q HA -0.052 4.287 4.340 -0.001 0.000 0.204 7 Q C 1.499 177.489 176.000 -0.017 0.000 0.962 7 Q CA 1.621 57.419 55.803 -0.008 0.000 0.879 7 Q CB -0.440 28.293 28.738 -0.009 0.000 0.947 7 Q HN 0.679 nan 8.270 nan 0.000 0.462 8 V N -1.626 118.273 119.914 -0.026 0.000 3.506 8 V HA 0.179 4.298 4.120 -0.001 0.000 0.263 8 V C 1.135 177.199 176.094 -0.051 0.000 1.203 8 V CA -0.073 62.199 62.300 -0.046 0.000 1.133 8 V CB -0.587 31.197 31.823 -0.065 0.000 0.802 8 V HN 0.195 nan 8.190 nan 0.000 0.459 9 R N 1.861 122.346 120.500 -0.025 0.000 2.538 9 R HA 0.267 4.606 4.340 -0.001 0.000 0.282 9 R C -0.143 176.160 176.300 0.004 0.000 1.009 9 R CA 0.529 56.629 56.100 -0.001 0.000 1.063 9 R CB 0.097 30.427 30.300 0.050 0.000 0.945 9 R HN 0.756 nan 8.270 nan 0.000 0.414 10 Q N 3.861 123.668 119.800 0.012 0.000 2.443 10 Q HA 0.052 4.392 4.340 -0.001 0.000 0.241 10 Q C -1.242 174.782 176.000 0.040 0.000 0.880 10 Q CA -0.482 55.329 55.803 0.013 0.000 0.974 10 Q CB 0.890 29.617 28.738 -0.019 0.000 1.482 10 Q HN 0.842 nan 8.270 nan 0.000 0.448 11 N N 2.254 120.989 118.700 0.059 0.000 2.747 11 N HA -0.247 4.492 4.740 -0.001 0.000 0.249 11 N C -2.186 173.415 175.510 0.152 0.000 1.107 11 N CA 1.043 54.137 53.050 0.074 0.000 0.707 11 N CB -0.952 37.566 38.487 0.052 0.000 1.054 11 N HN 0.587 nan 8.380 nan 0.000 0.555 12 Y N 0.988 121.280 120.300 -0.014 0.000 2.575 12 Y HA 0.372 4.922 4.550 -0.001 0.000 0.326 12 Y C -0.031 175.861 175.900 -0.014 0.000 0.979 12 Y CA -1.554 56.538 58.100 -0.013 0.000 1.286 12 Y CB 0.292 38.742 38.460 -0.016 0.000 1.093 12 Y HN 0.119 nan 8.280 nan 0.000 0.501 13 D N 3.821 124.109 120.400 -0.186 0.000 2.414 13 D HA -0.033 4.607 4.640 -0.001 0.000 0.242 13 D C 0.760 176.856 176.300 -0.341 0.000 1.129 13 D CA 0.242 54.119 54.000 -0.206 0.000 0.885 13 D CB 1.343 42.055 40.800 -0.146 0.000 1.198 13 D HN 0.691 nan 8.370 nan 0.000 0.437 14 Q N 2.462 122.136 119.800 -0.210 0.000 2.181 14 Q HA -0.173 4.166 4.340 -0.001 0.000 0.205 14 Q C 1.111 176.987 176.000 -0.206 0.000 0.980 14 Q CA 1.191 56.879 55.803 -0.192 0.000 0.862 14 Q CB 0.066 28.735 28.738 -0.114 0.000 0.905 14 Q HN 0.573 nan 8.270 nan 0.000 0.429 15 D N 0.540 120.833 120.400 -0.179 0.000 2.117 15 D HA -0.070 4.570 4.640 -0.001 0.000 0.198 15 D C 2.037 178.228 176.300 -0.181 0.000 0.982 15 D CA 1.012 54.923 54.000 -0.148 0.000 0.828 15 D CB -0.013 40.721 40.800 -0.110 0.000 0.967 15 D HN 0.095 nan 8.370 nan 0.000 0.464 16 S N 0.646 116.190 115.700 -0.260 0.000 2.368 16 S HA -0.190 4.280 4.470 -0.001 0.000 0.225 16 S C 1.859 176.262 174.600 -0.328 0.000 1.030 16 S CA 1.089 59.121 58.200 -0.280 0.000 0.999 16 S CB -0.159 62.838 63.200 -0.338 0.000 0.844 16 S HN 0.386 nan 8.310 nan 0.000 0.459 17 E N 1.294 121.162 120.200 -0.553 0.000 2.077 17 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 17 E C 2.072 178.623 176.600 -0.081 0.000 0.989 17 E CA 1.096 57.311 56.400 -0.308 0.000 0.800 17 E CB -0.253 29.280 29.700 -0.278 0.000 0.746 17 E HN 0.484 nan 8.360 nan 0.000 0.452 18 A N 1.175 123.930 122.820 -0.109 0.000 1.898 18 A HA -0.003 4.316 4.320 -0.001 0.000 0.216 18 A C 2.416 179.978 177.584 -0.038 0.000 1.181 18 A CA 1.572 53.572 52.037 -0.061 0.000 0.620 18 A CB -0.728 18.222 19.000 -0.083 0.000 0.819 18 A HN 0.423 nan 8.150 nan 0.000 0.442 19 A N 0.189 122.975 122.820 -0.056 0.000 1.908 19 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 19 A C 2.018 179.595 177.584 -0.010 0.000 1.181 19 A CA 1.679 53.694 52.037 -0.036 0.000 0.627 19 A CB -0.531 18.441 19.000 -0.048 0.000 0.818 19 A HN 0.398 nan 8.150 nan 0.000 0.445 20 I N 0.780 121.353 120.570 0.004 0.000 2.163 20 I HA -0.235 3.934 4.170 -0.001 0.000 0.243 20 I C 2.018 178.166 176.117 0.051 0.000 1.085 20 I CA 1.437 62.759 61.300 0.038 0.000 1.347 20 I CB -1.578 36.482 38.000 0.101 0.000 1.044 20 I HN 0.361 nan 8.210 nan 0.000 0.408 21 N N 0.627 119.366 118.700 0.064 0.000 2.166 21 N HA -0.205 4.535 4.740 -0.001 0.000 0.186 21 N C 1.998 177.546 175.510 0.063 0.000 1.019 21 N CA 1.041 54.141 53.050 0.083 0.000 0.856 21 N CB -0.295 38.259 38.487 0.111 0.000 0.993 21 N HN 0.360 nan 8.380 nan 0.000 0.426 22 R N 0.745 121.266 120.500 0.036 0.000 2.115 22 R HA -0.073 4.267 4.340 -0.001 0.000 0.226 22 R C 2.078 178.398 176.300 0.033 0.000 1.100 22 R CA 1.067 57.182 56.100 0.025 0.000 0.980 22 R CB 0.028 30.330 30.300 0.003 0.000 0.875 22 R HN 0.063 nan 8.270 nan 0.000 0.445 23 Q N 0.492 120.309 119.800 0.028 0.000 2.123 23 Q HA -0.022 4.318 4.340 -0.001 0.000 0.199 23 Q C 1.738 177.777 176.000 0.065 0.000 0.966 23 Q CA 1.473 57.292 55.803 0.026 0.000 0.845 23 Q CB -0.057 28.667 28.738 -0.023 0.000 0.907 23 Q HN 0.419 nan 8.270 nan 0.000 0.439 24 I N 0.720 121.334 120.570 0.074 0.000 2.208 24 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 24 I C 2.355 178.539 176.117 0.112 0.000 1.097 24 I CA 1.285 62.647 61.300 0.104 0.000 1.363 24 I CB -0.415 37.643 38.000 0.096 0.000 1.051 24 I HN 0.377 nan 8.210 nan 0.000 0.413 25 N N 1.099 119.856 118.700 0.096 0.000 2.171 25 N HA -0.171 4.569 4.740 -0.001 0.000 0.184 25 N C 1.999 177.595 175.510 0.142 0.000 1.021 25 N CA 1.178 54.290 53.050 0.103 0.000 0.854 25 N CB -0.041 38.489 38.487 0.071 0.000 0.994 25 N HN 0.182 nan 8.380 nan 0.000 0.426 26 L N 2.367 123.665 121.223 0.124 0.000 2.042 26 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 26 L C 2.179 179.189 176.870 0.234 0.000 1.076 26 L CA 1.729 56.670 54.840 0.168 0.000 0.749 26 L CB -0.752 41.374 42.059 0.112 0.000 0.893 26 L HN 0.099 nan 8.230 nan 0.000 0.432 27 E N -0.217 120.102 120.200 0.197 0.000 2.031 27 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 27 E C 2.321 179.047 176.600 0.210 0.000 0.994 27 E CA 1.691 58.227 56.400 0.226 0.000 0.800 27 E CB -0.540 29.314 29.700 0.257 0.000 0.752 27 E HN 0.531 nan 8.360 nan 0.000 0.447 28 L N 0.177 121.512 121.223 0.187 0.000 2.127 28 L HA -0.222 4.118 4.340 -0.001 0.000 0.211 28 L C 2.610 179.590 176.870 0.184 0.000 1.089 28 L CA 1.260 56.193 54.840 0.154 0.000 0.757 28 L CB -0.547 41.581 42.059 0.115 0.000 0.899 28 L HN 0.140 nan 8.230 nan 0.000 0.434 29 Y N 0.744 121.111 120.300 0.111 0.000 2.163 29 Y HA -0.240 4.310 4.550 -0.001 0.000 0.288 29 Y C 2.498 178.478 175.900 0.133 0.000 1.136 29 Y CA 1.189 59.372 58.100 0.138 0.000 1.147 29 Y CB -0.407 38.116 38.460 0.105 0.000 0.987 29 Y HN 0.078 nan 8.280 nan 0.000 0.509 30 A N -0.826 121.980 122.820 -0.023 0.000 1.940 30 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 30 A C 2.519 180.013 177.584 -0.150 0.000 1.176 30 A CA 2.030 53.951 52.037 -0.193 0.000 0.631 30 A CB -1.447 17.553 19.000 0.001 0.000 0.814 30 A HN 0.530 nan 8.150 nan 0.000 0.446 31 S N -2.115 113.625 115.700 0.067 0.000 2.382 31 S HA -0.189 4.280 4.470 -0.001 0.000 0.228 31 S C 1.926 176.641 174.600 0.191 0.000 1.027 31 S CA 1.611 59.913 58.200 0.170 0.000 0.991 31 S CB -0.495 62.805 63.200 0.167 0.000 0.823 31 S HN 0.618 nan 8.310 nan 0.000 0.469 32 Y N 2.011 122.278 120.300 -0.055 0.000 2.220 32 Y HA 0.036 4.586 4.550 -0.001 0.000 0.291 32 Y C 2.347 178.187 175.900 -0.100 0.000 1.129 32 Y CA 0.689 58.762 58.100 -0.045 0.000 1.161 32 Y CB -0.852 37.583 38.460 -0.041 0.000 0.997 32 Y HN 0.115 nan 8.280 nan 0.000 0.522 33 V N -0.731 119.041 119.914 -0.237 0.000 2.332 33 V HA -0.366 3.753 4.120 -0.001 0.000 0.248 33 V C 2.087 177.999 176.094 -0.304 0.000 1.055 33 V CA 2.192 64.282 62.300 -0.349 0.000 1.038 33 V CB -1.088 30.401 31.823 -0.557 0.000 0.651 33 V HN 0.422 nan 8.190 nan 0.000 0.450 34 Y N -0.922 119.267 120.300 -0.185 0.000 2.242 34 Y HA -0.207 4.343 4.550 -0.001 0.000 0.291 34 Y C 2.370 178.234 175.900 -0.060 0.000 1.137 34 Y CA 1.020 59.024 58.100 -0.160 0.000 1.181 34 Y CB -0.090 38.345 38.460 -0.042 0.000 0.989 34 Y HN 0.241 nan 8.280 nan 0.000 0.527 35 L N -0.510 120.833 121.223 0.200 0.000 2.046 35 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 35 L C 2.535 179.562 176.870 0.263 0.000 1.077 35 L CA 2.005 56.999 54.840 0.257 0.000 0.747 35 L CB -1.032 41.221 42.059 0.322 0.000 0.896 35 L HN 0.104 nan 8.230 nan 0.000 0.432 36 S N -0.958 114.813 115.700 0.118 0.000 2.356 36 S HA -0.220 4.250 4.470 -0.001 0.000 0.223 36 S C 2.041 176.758 174.600 0.195 0.000 1.032 36 S CA 1.709 60.014 58.200 0.175 0.000 1.005 36 S CB -0.250 63.048 63.200 0.164 0.000 0.867 36 S HN 0.531 nan 8.310 nan 0.000 0.449 37 M N 0.884 120.344 119.600 -0.233 0.000 2.108 37 M HA -0.092 4.388 4.480 -0.001 0.000 0.261 37 M C 2.562 178.955 176.300 0.155 0.000 1.066 37 M CA 1.623 56.605 55.300 -0.530 0.000 1.107 37 M CB -0.717 31.142 32.600 -1.235 0.000 1.356 37 M HN 0.474 nan 8.290 nan 0.000 0.406 38 S N 0.125 115.939 115.700 0.189 0.000 2.392 38 S HA -0.227 4.242 4.470 -0.001 0.000 0.225 38 S C 1.700 176.388 174.600 0.147 0.000 1.041 38 S CA 1.745 60.086 58.200 0.233 0.000 1.100 38 S CB -0.532 62.698 63.200 0.051 0.000 1.029 38 S HN 0.499 nan 8.310 nan 0.000 0.424 39 Y N 0.137 120.574 120.300 0.230 0.000 2.639 39 Y HA 0.010 4.559 4.550 -0.001 0.000 0.297 39 Y C 2.040 178.040 175.900 0.167 0.000 1.151 39 Y CA 0.915 59.125 58.100 0.182 0.000 1.335 39 Y CB -0.564 37.979 38.460 0.137 0.000 0.994 39 Y HN 0.563 nan 8.280 nan 0.000 0.548 40 Y N -0.906 119.512 120.300 0.198 0.000 2.263 40 Y HA -0.173 4.376 4.550 -0.001 0.000 0.292 40 Y C 1.247 177.059 175.900 -0.147 0.000 1.130 40 Y CA 1.217 59.335 58.100 0.030 0.000 1.179 40 Y CB -0.673 37.808 38.460 0.035 0.000 0.998 40 Y HN 0.055 nan 8.280 nan 0.000 0.532 41 F N -0.077 119.865 119.950 -0.013 0.000 2.797 41 F HA 0.080 4.607 4.527 -0.001 0.000 0.302 41 F C 1.661 177.420 175.800 -0.068 0.000 1.130 41 F CA 0.871 58.820 58.000 -0.085 0.000 1.387 41 F CB -0.146 38.939 39.000 0.142 0.000 1.107 41 F HN 0.113 nan 8.300 nan 0.000 0.577 42 D N -0.004 120.438 120.400 0.069 0.000 2.350 42 D HA 0.005 4.645 4.640 -0.001 0.000 0.213 42 D C 0.734 177.049 176.300 0.025 0.000 1.031 42 D CA 0.125 54.155 54.000 0.050 0.000 0.861 42 D CB 0.223 41.047 40.800 0.041 0.000 0.926 42 D HN 0.019 nan 8.370 nan 0.000 0.520 43 R N 1.163 121.627 120.500 -0.060 0.000 2.570 43 R HA 0.032 4.371 4.340 -0.001 0.000 0.277 43 R C 1.266 177.524 176.300 -0.070 0.000 1.039 43 R CA 0.463 56.513 56.100 -0.083 0.000 1.065 43 R CB 0.541 30.719 30.300 -0.203 0.000 0.964 43 R HN 0.313 nan 8.270 nan 0.000 0.428 44 D N 2.363 122.744 120.400 -0.031 0.000 2.265 44 D HA -0.193 4.447 4.640 -0.001 0.000 0.208 44 D C 0.282 176.562 176.300 -0.033 0.000 0.977 44 D CA 1.305 55.295 54.000 -0.018 0.000 0.871 44 D CB 0.034 40.832 40.800 -0.004 0.000 0.925 44 D HN 0.612 nan 8.370 nan 0.000 0.485 45 D N -0.188 120.174 120.400 -0.064 0.000 2.369 45 D HA 0.033 4.673 4.640 -0.001 0.000 0.211 45 D C 1.684 177.924 176.300 -0.100 0.000 1.077 45 D CA -0.209 53.752 54.000 -0.065 0.000 0.842 45 D CB 0.421 41.187 40.800 -0.055 0.000 0.947 45 D HN 0.250 nan 8.370 nan 0.000 0.509 46 V N 0.308 120.128 119.914 -0.156 0.000 2.870 46 V HA 0.412 4.532 4.120 -0.001 0.000 0.232 46 V C 1.034 177.100 176.094 -0.048 0.000 1.161 46 V CA 0.306 62.486 62.300 -0.200 0.000 1.204 46 V CB -0.710 30.792 31.823 -0.536 0.000 1.003 46 V HN 0.331 nan 8.190 nan 0.000 0.499 47 A N 0.855 123.662 122.820 -0.023 0.000 2.475 47 A HA -0.185 4.135 4.320 -0.001 0.000 0.295 47 A C -0.178 177.480 177.584 0.122 0.000 1.457 47 A CA 0.782 52.851 52.037 0.054 0.000 0.734 47 A CB -1.969 17.061 19.000 0.050 0.000 1.118 47 A HN 0.488 nan 8.150 nan 0.000 0.400 48 L N 1.108 122.439 121.223 0.180 0.000 2.470 48 L HA 0.256 4.595 4.340 -0.001 0.000 0.253 48 L C 1.250 178.246 176.870 0.210 0.000 1.163 48 L CA -1.041 53.930 54.840 0.219 0.000 0.932 48 L CB 1.000 43.214 42.059 0.257 0.000 1.213 48 L HN 0.317 nan 8.230 nan 0.000 0.485 49 K N 0.558 121.023 120.400 0.110 0.000 2.059 49 K HA -0.149 4.170 4.320 -0.001 0.000 0.212 49 K C 1.383 177.996 176.600 0.022 0.000 1.050 49 K CA 1.511 57.831 56.287 0.054 0.000 0.927 49 K CB -0.126 32.380 32.500 0.011 0.000 0.714 49 K HN 0.504 nan 8.250 nan 0.000 0.447 50 N N 0.103 118.794 118.700 -0.016 0.000 2.223 50 N HA -0.098 4.642 4.740 -0.001 0.000 0.185 50 N C 1.946 177.361 175.510 -0.159 0.000 1.016 50 N CA 0.852 53.830 53.050 -0.120 0.000 0.863 50 N CB -0.281 38.078 38.487 -0.213 0.000 0.983 50 N HN 0.132 nan 8.380 nan 0.000 0.429 51 F N 1.658 121.483 119.950 -0.208 0.000 2.146 51 F HA -0.053 4.474 4.527 -0.001 0.000 0.298 51 F C 2.472 178.181 175.800 -0.151 0.000 1.096 51 F CA 1.026 58.815 58.000 -0.351 0.000 1.275 51 F CB -0.427 38.175 39.000 -0.664 0.000 1.008 51 F HN -0.001 nan 8.300 nan 0.000 0.480 52 A N 0.030 122.967 122.820 0.194 0.000 1.902 52 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 52 A C 2.200 179.792 177.584 0.013 0.000 1.181 52 A CA 1.779 53.915 52.037 0.166 0.000 0.623 52 A CB -0.563 18.486 19.000 0.081 0.000 0.818 52 A HN 0.345 nan 8.150 nan 0.000 0.443 53 K N -1.825 118.549 120.400 -0.043 0.000 2.057 53 K HA -0.129 4.190 4.320 -0.001 0.000 0.206 53 K C 2.005 178.535 176.600 -0.116 0.000 1.050 53 K CA 1.474 57.708 56.287 -0.089 0.000 0.935 53 K CB -0.444 31.998 32.500 -0.096 0.000 0.715 53 K HN 0.542 nan 8.250 nan 0.000 0.439 54 Y N 1.285 121.395 120.300 -0.316 0.000 2.053 54 Y HA -0.288 4.261 4.550 -0.001 0.000 0.277 54 Y C 1.894 177.535 175.900 -0.431 0.000 1.159 54 Y CA 1.660 59.484 58.100 -0.461 0.000 1.125 54 Y CB -0.646 37.339 38.460 -0.791 0.000 0.969 54 Y HN -0.054 nan 8.280 nan 0.000 0.492 55 F N -1.165 118.647 119.950 -0.230 0.000 2.234 55 F HA -0.192 4.334 4.527 -0.001 0.000 0.299 55 F C 2.200 177.800 175.800 -0.334 0.000 1.087 55 F CA 0.701 58.492 58.000 -0.348 0.000 1.340 55 F CB -0.465 38.498 39.000 -0.062 0.000 1.031 55 F HN 0.193 nan 8.300 nan 0.000 0.500 56 L N 0.016 121.181 121.223 -0.096 0.000 2.056 56 L HA -0.232 4.108 4.340 -0.001 0.000 0.207 56 L C 2.388 179.025 176.870 -0.387 0.000 1.078 56 L CA 2.011 56.721 54.840 -0.217 0.000 0.749 56 L CB -1.083 40.846 42.059 -0.217 0.000 0.901 56 L HN 0.159 nan 8.230 nan 0.000 0.433 57 H N -1.221 117.615 119.070 -0.389 0.000 2.357 57 H HA -0.148 4.408 4.556 -0.001 0.000 0.301 57 H C 2.181 177.299 175.328 -0.349 0.000 1.082 57 H CA 1.927 57.775 56.048 -0.334 0.000 1.342 57 H CB 0.045 29.626 29.762 -0.301 0.000 1.389 57 H HN 0.352 nan 8.280 nan 0.000 0.511 58 Q N -0.217 119.206 119.800 -0.628 0.000 2.224 58 Q HA -0.093 4.247 4.340 -0.001 0.000 0.203 58 Q C 2.639 178.382 176.000 -0.428 0.000 0.970 58 Q CA 1.405 56.746 55.803 -0.770 0.000 0.865 58 Q CB -0.396 27.572 28.738 -1.282 0.000 0.922 58 Q HN 0.440 nan 8.270 nan 0.000 0.445 59 S N -1.330 114.231 115.700 -0.231 0.000 2.371 59 S HA -0.145 4.325 4.470 -0.001 0.000 0.224 59 S C 1.578 176.224 174.600 0.076 0.000 1.029 59 S CA 1.051 59.289 58.200 0.063 0.000 0.978 59 S CB -0.268 62.986 63.200 0.089 0.000 0.833 59 S HN 0.637 nan 8.310 nan 0.000 0.466 60 H N 0.232 119.250 119.070 -0.087 0.000 2.423 60 H HA 0.039 4.594 4.556 -0.001 0.000 0.297 60 H C 2.279 177.492 175.328 -0.193 0.000 1.075 60 H CA 1.088 57.078 56.048 -0.097 0.000 1.342 60 H CB 0.137 29.852 29.762 -0.078 0.000 1.395 60 H HN 0.389 nan 8.280 nan 0.000 0.530 61 E N 0.829 120.897 120.200 -0.220 0.000 2.051 61 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 61 E C 2.104 178.464 176.600 -0.400 0.000 0.991 61 E CA 0.766 56.929 56.400 -0.396 0.000 0.799 61 E CB 0.087 29.494 29.700 -0.490 0.000 0.748 61 E HN 0.541 nan 8.360 nan 0.000 0.449 62 E N 0.574 120.711 120.200 -0.105 0.000 2.051 62 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 62 E C 2.117 178.773 176.600 0.094 0.000 0.991 62 E CA 0.507 56.962 56.400 0.091 0.000 0.799 62 E CB -0.338 29.496 29.700 0.223 0.000 0.748 62 E HN 0.151 nan 8.360 nan 0.000 0.449 63 R N 0.653 121.197 120.500 0.074 0.000 2.105 63 R HA -0.148 4.192 4.340 -0.001 0.000 0.239 63 R C 2.477 178.811 176.300 0.057 0.000 1.135 63 R CA 1.416 57.565 56.100 0.082 0.000 0.967 63 R CB -0.655 29.690 30.300 0.075 0.000 0.861 63 R HN 0.284 nan 8.270 nan 0.000 0.442 64 C N -0.014 119.270 119.300 -0.026 0.000 2.429 64 C HA -0.095 4.364 4.460 -0.001 0.000 0.277 64 C C 2.318 177.352 174.990 0.073 0.000 1.262 64 C CA 1.063 60.061 59.018 -0.034 0.000 1.733 64 C CB -0.985 26.670 27.740 -0.142 0.000 2.010 64 C HN 0.571 nan 8.230 nan 0.000 0.483 65 H N 0.258 119.390 119.070 0.104 0.000 2.353 65 H HA -0.029 4.527 4.556 -0.001 0.000 0.300 65 H C 2.534 178.040 175.328 0.297 0.000 1.090 65 H CA 1.429 57.597 56.048 0.199 0.000 1.327 65 H CB -0.090 29.822 29.762 0.251 0.000 1.383 65 H HN 0.583 nan 8.280 nan 0.000 0.508 66 A N 1.299 124.325 122.820 0.344 0.000 1.883 66 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 66 A C 2.094 179.804 177.584 0.210 0.000 1.186 66 A CA 1.967 54.154 52.037 0.251 0.000 0.624 66 A CB -0.474 18.634 19.000 0.180 0.000 0.822 66 A HN 0.476 nan 8.150 nan 0.000 0.444 67 E N -0.666 119.636 120.200 0.171 0.000 2.118 67 E HA -0.223 4.126 4.350 -0.001 0.000 0.195 67 E C 2.112 178.819 176.600 0.179 0.000 0.992 67 E CA 1.482 57.963 56.400 0.136 0.000 0.804 67 E CB -0.125 29.631 29.700 0.093 0.000 0.741 67 E HN 0.613 nan 8.360 nan 0.000 0.458 68 K N 0.226 120.783 120.400 0.261 0.000 2.097 68 K HA -0.147 4.173 4.320 -0.001 0.000 0.206 68 K C 1.937 178.775 176.600 0.396 0.000 1.049 68 K CA 0.617 57.121 56.287 0.362 0.000 0.933 68 K CB 0.046 32.825 32.500 0.464 0.000 0.717 68 K HN -0.004 nan 8.250 nan 0.000 0.442 69 L N 0.708 122.159 121.223 0.380 0.000 2.093 69 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 69 L C 1.968 178.906 176.870 0.114 0.000 1.085 69 L CA 1.609 56.603 54.840 0.257 0.000 0.755 69 L CB -0.319 41.877 42.059 0.228 0.000 0.904 69 L HN 0.273 nan 8.230 nan 0.000 0.435 70 M N -1.479 118.192 119.600 0.119 0.000 2.319 70 M HA -0.193 4.286 4.480 -0.001 0.000 0.265 70 M C 2.163 178.484 176.300 0.036 0.000 1.068 70 M CA 1.164 56.505 55.300 0.068 0.000 1.118 70 M CB -0.207 32.433 32.600 0.065 0.000 1.395 70 M HN 0.153 nan 8.290 nan 0.000 0.435 71 K N 0.933 121.367 120.400 0.057 0.000 2.031 71 K HA -0.166 4.154 4.320 -0.001 0.000 0.205 71 K C 1.959 178.527 176.600 -0.052 0.000 1.049 71 K CA 1.006 57.310 56.287 0.028 0.000 0.939 71 K CB -0.143 32.408 32.500 0.085 0.000 0.717 71 K HN 0.131 nan 8.250 nan 0.000 0.438 72 L N 2.095 123.243 121.223 -0.125 0.000 1.990 72 L HA -0.274 4.066 4.340 -0.001 0.000 0.213 72 L C 2.432 179.145 176.870 -0.262 0.000 1.072 72 L CA 2.077 56.705 54.840 -0.354 0.000 0.755 72 L CB -0.984 40.630 42.059 -0.741 0.000 0.889 72 L HN 0.296 nan 8.230 nan 0.000 0.432 73 Q N 0.004 119.720 119.800 -0.141 0.000 2.029 73 Q HA -0.287 4.053 4.340 -0.001 0.000 0.209 73 Q C 2.079 178.013 176.000 -0.110 0.000 0.999 73 Q CA 2.675 58.436 55.803 -0.070 0.000 0.857 73 Q CB -0.502 28.255 28.738 0.031 0.000 0.926 73 Q HN 0.662 nan 8.270 nan 0.000 0.415 74 N N -0.555 118.099 118.700 -0.077 0.000 2.142 74 N HA -0.128 4.612 4.740 -0.001 0.000 0.186 74 N C 1.640 177.082 175.510 -0.113 0.000 1.023 74 N CA 1.381 54.388 53.050 -0.071 0.000 0.852 74 N CB -0.112 38.349 38.487 -0.043 0.000 0.998 74 N HN 0.365 nan 8.380 nan 0.000 0.424 75 Q N -0.055 119.663 119.800 -0.136 0.000 2.045 75 Q HA -0.076 4.264 4.340 -0.001 0.000 0.206 75 Q C 1.572 177.438 176.000 -0.224 0.000 0.991 75 Q CA 1.144 56.856 55.803 -0.151 0.000 0.851 75 Q CB -0.016 28.635 28.738 -0.144 0.000 0.911 75 Q HN 0.240 nan 8.270 nan 0.000 0.418 76 R N -1.033 119.254 120.500 -0.356 0.000 2.235 76 R HA -0.016 4.324 4.340 -0.001 0.000 0.213 76 R C 1.427 177.505 176.300 -0.370 0.000 1.059 76 R CA 1.046 56.827 56.100 -0.532 0.000 0.997 76 R CB -0.099 29.497 30.300 -1.174 0.000 0.884 76 R HN 0.562 nan 8.270 nan 0.000 0.462 77 G N -0.824 107.845 108.800 -0.219 0.000 2.179 77 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.220 77 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.220 77 G C 0.523 175.444 174.900 0.035 0.000 0.990 77 G CA -0.078 44.981 45.100 -0.069 0.000 0.646 77 G HN 0.636 nan 8.290 nan 0.000 0.517 78 G N -0.439 108.410 108.800 0.081 0.000 2.606 78 G HA2 0.560 4.519 3.960 -0.001 0.000 0.252 78 G HA3 0.560 4.519 3.960 -0.001 0.000 0.252 78 G C -0.129 174.865 174.900 0.157 0.000 1.206 78 G CA -0.376 44.880 45.100 0.260 0.000 0.861 78 G HN 0.383 nan 8.290 nan 0.000 0.561 79 R N -0.706 119.914 120.500 0.201 0.000 2.346 79 R HA 0.444 4.783 4.340 -0.001 0.000 0.311 79 R C 0.142 176.561 176.300 0.198 0.000 0.983 79 R CA -0.614 55.587 56.100 0.168 0.000 0.880 79 R CB 1.126 31.583 30.300 0.263 0.000 1.100 79 R HN 0.425 nan 8.270 nan 0.000 0.453 80 I N 3.733 124.307 120.570 0.007 0.000 2.474 80 I HA 0.218 4.388 4.170 -0.001 0.000 0.287 80 I C -0.466 175.532 176.117 -0.198 0.000 1.048 80 I CA 0.182 61.484 61.300 0.004 0.000 1.383 80 I CB 0.470 38.447 38.000 -0.038 0.000 1.412 80 I HN 0.380 nan 8.210 nan 0.000 0.531 81 F N 6.128 126.091 119.950 0.021 0.000 2.659 81 F HA 0.430 4.956 4.527 -0.001 0.000 0.342 81 F C -0.259 175.551 175.800 0.017 0.000 1.168 81 F CA -0.418 57.591 58.000 0.015 0.000 1.003 81 F CB 1.167 40.173 39.000 0.011 0.000 1.267 81 F HN 0.157 nan 8.300 nan 0.000 0.463 82 L N 4.049 125.337 121.223 0.109 0.000 2.395 82 L HA 0.456 4.796 4.340 -0.001 0.000 0.269 82 L C -0.132 176.794 176.870 0.093 0.000 1.133 82 L CA -0.624 54.266 54.840 0.083 0.000 0.812 82 L CB 0.688 42.767 42.059 0.035 0.000 1.125 82 L HN 0.458 nan 8.230 nan 0.000 0.452 83 Q N 0.503 120.347 119.800 0.073 0.000 2.458 83 Q HA 0.346 4.685 4.340 -0.001 0.000 0.282 83 Q C -1.286 174.741 176.000 0.046 0.000 1.106 83 Q CA -1.019 54.819 55.803 0.059 0.000 0.814 83 Q CB 1.666 30.435 28.738 0.051 0.000 1.425 83 Q HN 0.433 nan 8.270 nan 0.000 0.437 84 D N 0.826 121.249 120.400 0.039 0.000 2.506 84 D HA 0.030 4.669 4.640 -0.001 0.000 0.234 84 D C -0.022 176.309 176.300 0.052 0.000 1.143 84 D CA 0.396 54.419 54.000 0.038 0.000 0.871 84 D CB 0.548 41.371 40.800 0.038 0.000 1.190 84 D HN 0.227 nan 8.370 nan 0.000 0.459 85 I N 2.407 123.006 120.570 0.049 0.000 2.282 85 I HA 0.055 4.225 4.170 -0.001 0.000 0.290 85 I C 0.838 177.067 176.117 0.186 0.000 1.090 85 I CA -0.578 60.779 61.300 0.095 0.000 1.231 85 I CB -0.147 37.833 38.000 -0.033 0.000 1.434 85 I HN 0.046 nan 8.210 nan 0.000 0.487 86 K N 6.711 127.244 120.400 0.222 0.000 2.448 86 K HA 0.038 4.357 4.320 -0.001 0.000 0.278 86 K C 0.448 177.340 176.600 0.486 0.000 1.009 86 K CA -0.086 56.350 56.287 0.248 0.000 0.995 86 K CB 0.865 33.419 32.500 0.090 0.000 0.917 86 K HN 0.639 nan 8.250 nan 0.000 0.481 87 K N 3.555 124.193 120.400 0.397 0.000 2.286 87 K HA 0.164 4.483 4.320 -0.001 0.000 0.256 87 K C -2.218 174.552 176.600 0.284 0.000 0.999 87 K CA -1.095 55.396 56.287 0.341 0.000 0.908 87 K CB -0.348 32.258 32.500 0.177 0.000 0.981 87 K HN 0.223 nan 8.250 nan 0.000 0.500 88 P HA 0.054 nan 4.420 nan 0.000 0.274 88 P C -0.273 177.071 177.300 0.074 0.000 1.260 88 P CA -0.371 62.797 63.100 0.113 0.000 0.793 88 P CB 0.433 32.179 31.700 0.078 0.000 1.048 89 D N -0.536 119.905 120.400 0.067 0.000 2.097 89 D HA -0.043 4.597 4.640 -0.001 0.000 0.197 89 D C 0.844 176.994 176.300 -0.251 0.000 0.984 89 D CA 1.494 55.461 54.000 -0.055 0.000 0.826 89 D CB 0.100 40.885 40.800 -0.025 0.000 0.973 89 D HN 0.296 nan 8.370 nan 0.000 0.460 90 R N -0.427 119.735 120.500 -0.563 0.000 2.944 90 R HA 0.408 4.747 4.340 -0.001 0.000 0.233 90 R C 0.088 175.981 176.300 -0.679 0.000 1.346 90 R CA -0.592 55.040 56.100 -0.779 0.000 1.082 90 R CB 1.014 30.514 30.300 -1.334 0.000 1.434 90 R HN -0.113 nan 8.270 nan 0.000 0.510 91 D N -1.131 118.894 120.400 -0.624 0.000 2.401 91 D HA 0.030 4.669 4.640 -0.001 0.000 0.269 91 D C -0.827 175.253 176.300 -0.366 0.000 1.117 91 D CA 0.328 54.120 54.000 -0.347 0.000 0.829 91 D CB 1.068 41.756 40.800 -0.185 0.000 1.350 91 D HN 0.335 nan 8.370 nan 0.000 0.529 92 D N -0.335 119.695 120.400 -0.616 0.000 2.593 92 D HA 0.130 4.770 4.640 -0.001 0.000 0.251 92 D C -0.579 175.115 176.300 -1.009 0.000 1.140 92 D CA -0.525 53.139 54.000 -0.560 0.000 0.855 92 D CB 0.927 41.572 40.800 -0.259 0.000 1.267 92 D HN -0.079 nan 8.370 nan 0.000 0.532 93 W N 3.450 123.944 121.300 -1.344 0.000 3.223 93 W HA 0.222 4.881 4.660 -0.001 0.000 0.389 93 W C 1.418 177.530 176.519 -0.679 0.000 1.118 93 W CA -0.333 56.452 57.345 -0.932 0.000 1.902 93 W CB 0.192 29.150 29.460 -0.836 0.000 1.094 93 W HN 0.568 nan 8.180 nan 0.000 0.666 94 E N -0.399 119.548 120.200 -0.423 0.000 4.088 94 E HA -0.345 4.005 4.350 -0.001 0.000 0.202 94 E C 0.768 177.429 176.600 0.102 0.000 1.260 94 E CA 2.244 58.604 56.400 -0.066 0.000 2.208 94 E CB -1.488 28.191 29.700 -0.036 0.000 1.870 94 E HN 0.260 nan 8.360 nan 0.000 0.304 95 S N -1.319 114.456 115.700 0.126 0.000 2.697 95 S HA 0.627 5.097 4.470 -0.001 0.000 0.289 95 S C 0.934 175.762 174.600 0.380 0.000 1.149 95 S CA -0.299 58.029 58.200 0.214 0.000 0.850 95 S CB 1.696 64.973 63.200 0.127 0.000 1.151 95 S HN 0.443 nan 8.310 nan 0.000 0.491 96 G N 0.169 109.132 108.800 0.271 0.000 2.422 96 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.218 96 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.218 96 G C 1.169 176.216 174.900 0.245 0.000 1.146 96 G CA 1.043 46.140 45.100 -0.004 0.000 0.769 96 G HN 0.663 nan 8.290 nan 0.000 0.547 97 L N 1.264 122.575 121.223 0.146 0.000 2.056 97 L HA 0.069 4.408 4.340 -0.001 0.000 0.207 97 L C 2.246 179.216 176.870 0.167 0.000 1.078 97 L CA 2.308 57.219 54.840 0.120 0.000 0.749 97 L CB -0.974 41.119 42.059 0.057 0.000 0.901 97 L HN 0.265 nan 8.230 nan 0.000 0.433 98 N N 0.032 118.836 118.700 0.173 0.000 2.069 98 N HA -0.192 4.547 4.740 -0.001 0.000 0.191 98 N C 1.849 177.498 175.510 0.232 0.000 1.031 98 N CA 1.931 55.083 53.050 0.171 0.000 0.852 98 N CB -0.358 38.210 38.487 0.136 0.000 1.018 98 N HN 0.490 nan 8.380 nan 0.000 0.423 99 A N 0.487 123.493 122.820 0.310 0.000 1.908 99 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 99 A C 2.245 180.000 177.584 0.285 0.000 1.181 99 A CA 1.635 53.819 52.037 0.245 0.000 0.627 99 A CB -0.580 18.636 19.000 0.360 0.000 0.818 99 A HN 0.334 nan 8.150 nan 0.000 0.445 100 M N -0.370 119.479 119.600 0.416 0.000 2.080 100 M HA -0.161 4.318 4.480 -0.001 0.000 0.260 100 M C 1.979 178.441 176.300 0.270 0.000 1.068 100 M CA 1.713 57.254 55.300 0.402 0.000 1.109 100 M CB -1.521 31.250 32.600 0.285 0.000 1.342 100 M HN 0.555 nan 8.290 nan 0.000 0.405 101 E N 0.092 120.413 120.200 0.201 0.000 2.077 101 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 101 E C 2.063 178.754 176.600 0.151 0.000 0.989 101 E CA 1.313 57.804 56.400 0.152 0.000 0.800 101 E CB -0.174 29.599 29.700 0.121 0.000 0.746 101 E HN 0.514 nan 8.360 nan 0.000 0.452 102 A N 1.629 124.548 122.820 0.164 0.000 1.902 102 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 102 A C 2.418 180.065 177.584 0.104 0.000 1.181 102 A CA 1.737 53.863 52.037 0.148 0.000 0.623 102 A CB -0.679 18.443 19.000 0.204 0.000 0.818 102 A HN 0.297 nan 8.150 nan 0.000 0.443 103 A N -0.260 122.645 122.820 0.142 0.000 1.883 103 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 103 A C 2.134 179.845 177.584 0.212 0.000 1.186 103 A CA 1.858 54.032 52.037 0.228 0.000 0.624 103 A CB -0.754 18.567 19.000 0.537 0.000 0.822 103 A HN 0.859 nan 8.150 nan 0.000 0.444 104 L N -0.457 120.889 121.223 0.204 0.000 2.043 104 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 104 L C 2.377 179.319 176.870 0.120 0.000 1.075 104 L CA 2.887 57.821 54.840 0.156 0.000 0.752 104 L CB -0.969 41.168 42.059 0.130 0.000 0.891 104 L HN 0.475 nan 8.230 nan 0.000 0.432 105 Q N -0.664 119.201 119.800 0.109 0.000 2.046 105 Q HA -0.185 4.155 4.340 -0.001 0.000 0.200 105 Q C 2.133 178.185 176.000 0.086 0.000 0.975 105 Q CA 2.157 58.014 55.803 0.091 0.000 0.836 105 Q CB -0.767 28.025 28.738 0.090 0.000 0.896 105 Q HN 0.532 nan 8.270 nan 0.000 0.428 106 L N 0.773 122.042 121.223 0.075 0.000 1.990 106 L HA -0.195 4.145 4.340 -0.001 0.000 0.213 106 L C 1.924 178.838 176.870 0.075 0.000 1.072 106 L CA 2.106 56.975 54.840 0.048 0.000 0.755 106 L CB -0.860 41.153 42.059 -0.077 0.000 0.889 106 L HN 0.202 nan 8.230 nan 0.000 0.432 107 E N 0.332 120.595 120.200 0.106 0.000 2.038 107 E HA -0.256 4.093 4.350 -0.001 0.000 0.195 107 E C 2.179 178.842 176.600 0.104 0.000 1.000 107 E CA 1.627 58.106 56.400 0.131 0.000 0.803 107 E CB -0.388 29.411 29.700 0.165 0.000 0.750 107 E HN 0.578 nan 8.360 nan 0.000 0.448 108 K N 0.642 121.097 120.400 0.092 0.000 2.218 108 K HA -0.166 4.154 4.320 -0.001 0.000 0.205 108 K C 1.904 178.546 176.600 0.069 0.000 1.046 108 K CA 1.190 57.521 56.287 0.073 0.000 0.933 108 K CB -0.114 32.425 32.500 0.066 0.000 0.728 108 K HN 0.004 nan 8.250 nan 0.000 0.454 109 N N 0.243 118.989 118.700 0.077 0.000 2.109 109 N HA -0.095 4.645 4.740 -0.001 0.000 0.188 109 N C 1.712 177.268 175.510 0.077 0.000 1.034 109 N CA 0.780 53.874 53.050 0.074 0.000 0.846 109 N CB -0.260 38.278 38.487 0.085 0.000 1.010 109 N HN -0.112 nan 8.380 nan 0.000 0.425 110 V N 1.386 121.356 119.914 0.094 0.000 2.392 110 V HA -0.220 3.900 4.120 -0.001 0.000 0.249 110 V C 2.085 178.228 176.094 0.083 0.000 1.059 110 V CA 1.622 63.982 62.300 0.101 0.000 1.051 110 V CB -0.704 31.198 31.823 0.133 0.000 0.658 110 V HN 0.388 nan 8.190 nan 0.000 0.455 111 N N 0.171 118.920 118.700 0.081 0.000 2.120 111 N HA -0.223 4.516 4.740 -0.001 0.000 0.188 111 N C 1.854 177.395 175.510 0.051 0.000 1.024 111 N CA 1.724 54.814 53.050 0.067 0.000 0.852 111 N CB -0.263 38.261 38.487 0.063 0.000 1.003 111 N HN 0.428 nan 8.380 nan 0.000 0.424 112 Q N 0.140 119.970 119.800 0.049 0.000 2.096 112 Q HA -0.066 4.274 4.340 -0.001 0.000 0.204 112 Q C 2.088 178.110 176.000 0.036 0.000 0.982 112 Q CA 1.853 57.679 55.803 0.040 0.000 0.850 112 Q CB -0.974 27.787 28.738 0.038 0.000 0.901 112 Q HN 0.362 nan 8.270 nan 0.000 0.422 113 S N -1.238 114.484 115.700 0.037 0.000 2.402 113 S HA -0.032 4.438 4.470 -0.001 0.000 0.229 113 S C 1.736 176.348 174.600 0.020 0.000 1.021 113 S CA 0.927 59.143 58.200 0.027 0.000 0.974 113 S CB -0.168 63.050 63.200 0.030 0.000 0.800 113 S HN 0.481 nan 8.310 nan 0.000 0.484 114 L N 0.724 121.961 121.223 0.024 0.000 2.156 114 L HA 0.049 4.388 4.340 -0.001 0.000 0.208 114 L C 2.299 179.202 176.870 0.055 0.000 1.095 114 L CA 0.715 55.564 54.840 0.015 0.000 0.770 114 L CB -0.399 41.672 42.059 0.020 0.000 0.914 114 L HN 0.316 nan 8.230 nan 0.000 0.439 115 L N -0.542 120.713 121.223 0.054 0.000 2.093 115 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 115 L C 2.445 179.368 176.870 0.088 0.000 1.085 115 L CA 1.166 56.048 54.840 0.070 0.000 0.755 115 L CB -0.385 41.697 42.059 0.040 0.000 0.904 115 L HN 0.275 nan 8.230 nan 0.000 0.435 116 E N 0.030 120.262 120.200 0.054 0.000 2.047 116 E HA -0.254 4.096 4.350 -0.001 0.000 0.191 116 E C 2.075 178.695 176.600 0.034 0.000 0.987 116 E CA 1.045 57.468 56.400 0.038 0.000 0.799 116 E CB -0.108 29.604 29.700 0.020 0.000 0.752 116 E HN 0.217 nan 8.360 nan 0.000 0.449 117 L N 0.547 121.789 121.223 0.031 0.000 2.046 117 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 117 L C 2.231 179.115 176.870 0.024 0.000 1.077 117 L CA 2.117 56.964 54.840 0.012 0.000 0.747 117 L CB -0.611 41.447 42.059 -0.003 0.000 0.896 117 L HN 0.165 nan 8.230 nan 0.000 0.432 118 H N -0.419 118.649 119.070 -0.003 0.000 2.353 118 H HA -0.190 4.366 4.556 -0.001 0.000 0.300 118 H C 2.347 177.680 175.328 0.008 0.000 1.090 118 H CA 2.285 58.338 56.048 0.008 0.000 1.327 118 H CB 0.034 29.805 29.762 0.014 0.000 1.383 118 H HN 0.351 nan 8.280 nan 0.000 0.508 119 K N -0.207 120.241 120.400 0.080 0.000 2.148 119 K HA -0.112 4.208 4.320 -0.001 0.000 0.204 119 K C 2.076 178.652 176.600 -0.041 0.000 1.050 119 K CA 1.077 57.382 56.287 0.031 0.000 0.942 119 K CB -0.113 32.425 32.500 0.064 0.000 0.724 119 K HN 0.306 nan 8.250 nan 0.000 0.446 120 L N 0.959 122.158 121.223 -0.040 0.000 2.027 120 L HA -0.036 4.303 4.340 -0.001 0.000 0.206 120 L C 2.132 178.954 176.870 -0.080 0.000 1.074 120 L CA 2.110 56.919 54.840 -0.052 0.000 0.745 120 L CB -0.868 41.163 42.059 -0.046 0.000 0.898 120 L HN 0.142 nan 8.230 nan 0.000 0.433 121 A N -1.427 121.325 122.820 -0.113 0.000 1.972 121 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 121 A C 2.212 179.708 177.584 -0.146 0.000 1.169 121 A CA 2.109 54.071 52.037 -0.124 0.000 0.635 121 A CB -1.155 17.756 19.000 -0.148 0.000 0.810 121 A HN 0.553 nan 8.150 nan 0.000 0.446 122 T N 0.150 114.585 114.554 -0.199 0.000 2.701 122 T HA -0.114 4.236 4.350 -0.001 0.000 0.263 122 T C 1.518 176.178 174.700 -0.067 0.000 1.040 122 T CA 1.399 63.412 62.100 -0.144 0.000 1.147 122 T CB -0.389 68.411 68.868 -0.114 0.000 0.865 122 T HN 0.454 nan 8.240 nan 0.000 0.426 123 D N 0.950 121.318 120.400 -0.054 0.000 2.218 123 D HA -0.053 4.587 4.640 -0.001 0.000 0.204 123 D C 1.604 177.883 176.300 -0.034 0.000 0.976 123 D CA 0.895 54.874 54.000 -0.034 0.000 0.853 123 D CB -0.018 40.764 40.800 -0.029 0.000 0.939 123 D HN 0.198 nan 8.370 nan 0.000 0.481 124 K N 1.079 121.453 120.400 -0.044 0.000 2.520 124 K HA 0.078 4.397 4.320 -0.001 0.000 0.205 124 K C -0.086 176.501 176.600 -0.022 0.000 1.035 124 K CA -0.282 55.982 56.287 -0.037 0.000 1.188 124 K CB -0.392 32.076 32.500 -0.053 0.000 0.894 124 K HN 0.179 nan 8.250 nan 0.000 0.497 125 N N 2.631 121.318 118.700 -0.021 0.000 2.698 125 N HA -0.218 4.522 4.740 -0.001 0.000 0.258 125 N C -0.615 174.900 175.510 0.009 0.000 0.978 125 N CA 0.615 53.660 53.050 -0.007 0.000 0.777 125 N CB -0.444 38.044 38.487 0.001 0.000 0.907 125 N HN 0.257 nan 8.380 nan 0.000 0.543 126 D N 0.388 120.791 120.400 0.005 0.000 2.540 126 D HA 0.161 4.800 4.640 -0.001 0.000 0.251 126 D C -0.993 175.331 176.300 0.041 0.000 1.159 126 D CA -2.127 51.900 54.000 0.046 0.000 0.974 126 D CB 0.865 41.703 40.800 0.063 0.000 0.996 126 D HN 0.209 nan 8.370 nan 0.000 0.512 127 P HA -0.222 nan 4.420 nan 0.000 0.215 127 P C 1.358 178.710 177.300 0.087 0.000 1.153 127 P CA 1.189 64.324 63.100 0.059 0.000 0.853 127 P CB 0.318 32.058 31.700 0.065 0.000 0.788 128 H N 0.193 119.286 119.070 0.038 0.000 2.319 128 H HA -0.125 4.430 4.556 -0.001 0.000 0.299 128 H C 1.947 177.317 175.328 0.070 0.000 1.092 128 H CA 1.560 57.635 56.048 0.045 0.000 1.302 128 H CB -0.898 28.870 29.762 0.010 0.000 1.373 128 H HN -0.068 nan 8.280 nan 0.000 0.497 129 L N -0.098 121.110 121.223 -0.026 0.000 2.083 129 L HA -0.126 4.214 4.340 -0.001 0.000 0.209 129 L C 2.335 179.206 176.870 0.001 0.000 1.083 129 L CA 1.533 56.347 54.840 -0.044 0.000 0.752 129 L CB -1.100 41.000 42.059 0.069 0.000 0.899 129 L HN 0.506 nan 8.230 nan 0.000 0.433 130 C N -0.324 118.968 119.300 -0.013 0.000 2.432 130 C HA -0.165 4.295 4.460 -0.001 0.000 0.277 130 C C 2.513 177.596 174.990 0.156 0.000 1.249 130 C CA 1.122 60.152 59.018 0.020 0.000 1.725 130 C CB -1.040 26.671 27.740 -0.049 0.000 2.028 130 C HN 0.678 nan 8.230 nan 0.000 0.477 131 D N -0.504 119.943 120.400 0.078 0.000 2.144 131 D HA -0.152 4.487 4.640 -0.001 0.000 0.199 131 D C 1.840 178.165 176.300 0.041 0.000 0.984 131 D CA 0.949 54.989 54.000 0.067 0.000 0.834 131 D CB -0.297 40.531 40.800 0.045 0.000 0.955 131 D HN 0.470 nan 8.370 nan 0.000 0.465 132 F N 0.594 120.425 119.950 -0.197 0.000 2.134 132 F HA -0.025 4.501 4.527 -0.001 0.000 0.299 132 F C 1.967 177.735 175.800 -0.055 0.000 1.097 132 F CA 1.268 59.104 58.000 -0.273 0.000 1.264 132 F CB -0.117 38.659 39.000 -0.374 0.000 1.001 132 F HN -0.012 nan 8.300 nan 0.000 0.479 133 I N -0.087 120.593 120.570 0.184 0.000 2.353 133 I HA -0.217 3.953 4.170 -0.001 0.000 0.248 133 I C 2.175 178.384 176.117 0.154 0.000 1.119 133 I CA 1.225 62.641 61.300 0.192 0.000 1.417 133 I CB -0.562 37.558 38.000 0.200 0.000 1.078 133 I HN 0.180 nan 8.210 nan 0.000 0.421 134 E N 0.572 120.847 120.200 0.126 0.000 2.031 134 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 134 E C 2.174 178.800 176.600 0.043 0.000 0.994 134 E CA 1.941 58.376 56.400 0.057 0.000 0.800 134 E CB -0.179 29.556 29.700 0.058 0.000 0.752 134 E HN 0.416 nan 8.360 nan 0.000 0.447 135 T N 0.007 114.593 114.554 0.054 0.000 2.812 135 T HA -0.096 4.253 4.350 -0.001 0.000 0.264 135 T C 1.448 176.190 174.700 0.069 0.000 1.042 135 T CA 1.320 63.465 62.100 0.075 0.000 1.140 135 T CB -0.165 68.786 68.868 0.138 0.000 0.870 135 T HN 0.176 nan 8.240 nan 0.000 0.445 136 H N -1.030 117.878 119.070 -0.270 0.000 2.520 136 H HA 0.260 4.815 4.556 -0.001 0.000 0.279 136 H C 1.054 176.039 175.328 -0.573 0.000 0.990 136 H CA 0.357 56.130 56.048 -0.460 0.000 1.288 136 H CB 0.094 29.397 29.762 -0.764 0.000 1.446 136 H HN 0.421 nan 8.280 nan 0.000 0.538 137 Y N -1.115 119.120 120.300 -0.108 0.000 2.701 137 Y HA 0.169 4.719 4.550 -0.001 0.000 0.275 137 Y C 2.077 177.927 175.900 -0.082 0.000 1.133 137 Y CA -0.187 57.832 58.100 -0.134 0.000 1.241 137 Y CB -0.094 38.295 38.460 -0.119 0.000 1.389 137 Y HN -0.077 nan 8.280 nan 0.000 0.486 138 L N 1.152 122.436 121.223 0.101 0.000 1.944 138 L HA -0.312 4.027 4.340 -0.001 0.000 0.218 138 L C 1.962 178.835 176.870 0.006 0.000 1.075 138 L CA 2.497 57.357 54.840 0.034 0.000 0.767 138 L CB -1.001 41.051 42.059 -0.012 0.000 0.890 138 L HN 0.451 nan 8.230 nan 0.000 0.434 139 N N -0.550 118.143 118.700 -0.011 0.000 2.272 139 N HA -0.233 4.506 4.740 -0.001 0.000 0.185 139 N C 2.070 177.567 175.510 -0.021 0.000 1.014 139 N CA 1.208 54.247 53.050 -0.019 0.000 0.870 139 N CB -0.592 37.880 38.487 -0.026 0.000 0.975 139 N HN 0.422 nan 8.380 nan 0.000 0.433 140 C N 1.206 120.485 119.300 -0.035 0.000 2.446 140 C HA -0.023 4.437 4.460 -0.001 0.000 0.277 140 C C 2.876 177.867 174.990 0.001 0.000 1.275 140 C CA 0.763 59.756 59.018 -0.040 0.000 1.727 140 C CB -0.815 26.856 27.740 -0.114 0.000 2.010 140 C HN 0.409 nan 8.230 nan 0.000 0.486 141 Q N 0.477 120.287 119.800 0.017 0.000 2.079 141 Q HA -0.094 4.246 4.340 -0.001 0.000 0.200 141 Q C 2.463 178.487 176.000 0.040 0.000 0.974 141 Q CA 1.633 57.465 55.803 0.049 0.000 0.840 141 Q CB -0.893 27.883 28.738 0.063 0.000 0.898 141 Q HN 0.649 nan 8.270 nan 0.000 0.430 142 V N 0.434 120.361 119.914 0.022 0.000 2.380 142 V HA -0.318 3.801 4.120 -0.001 0.000 0.251 142 V C 2.490 178.591 176.094 0.012 0.000 1.063 142 V CA 1.653 63.962 62.300 0.015 0.000 1.055 142 V CB -0.684 31.140 31.823 0.002 0.000 0.657 142 V HN 0.364 nan 8.190 nan 0.000 0.455 143 C N -0.163 119.142 119.300 0.009 0.000 2.453 143 C HA -0.016 4.444 4.460 -0.001 0.000 0.277 143 C C 3.081 178.082 174.990 0.017 0.000 1.262 143 C CA 0.697 59.717 59.018 0.005 0.000 1.718 143 C CB -1.240 26.500 27.740 -0.001 0.000 2.031 143 C HN 0.638 nan 8.230 nan 0.000 0.480 144 A N 0.349 123.194 122.820 0.040 0.000 1.902 144 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 144 A C 2.001 179.629 177.584 0.072 0.000 1.181 144 A CA 1.556 53.635 52.037 0.069 0.000 0.623 144 A CB -0.602 18.458 19.000 0.100 0.000 0.818 144 A HN 0.593 nan 8.150 nan 0.000 0.443 145 I N -0.669 119.939 120.570 0.063 0.000 2.226 145 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 145 I C 2.536 178.667 176.117 0.023 0.000 1.100 145 I CA 1.882 63.217 61.300 0.059 0.000 1.374 145 I CB -0.146 37.885 38.000 0.052 0.000 1.057 145 I HN 0.290 nan 8.210 nan 0.000 0.413 146 K N 0.664 121.064 120.400 0.001 0.000 2.026 146 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 146 K C 2.185 178.735 176.600 -0.085 0.000 1.048 146 K CA 1.773 58.042 56.287 -0.029 0.000 0.929 146 K CB -0.780 31.703 32.500 -0.027 0.000 0.713 146 K HN 0.283 nan 8.250 nan 0.000 0.439 147 C N 0.333 119.576 119.300 -0.096 0.000 2.413 147 C HA -0.064 4.395 4.460 -0.001 0.000 0.276 147 C C 2.525 177.260 174.990 -0.426 0.000 1.236 147 C CA 0.875 59.746 59.018 -0.245 0.000 1.735 147 C CB -0.989 26.697 27.740 -0.090 0.000 2.031 147 C HN 0.519 nan 8.230 nan 0.000 0.474 148 L N 0.261 121.421 121.223 -0.104 0.000 2.046 148 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 148 L C 2.800 179.664 176.870 -0.011 0.000 1.077 148 L CA 1.717 56.576 54.840 0.030 0.000 0.747 148 L CB -1.141 41.017 42.059 0.165 0.000 0.896 148 L HN 0.511 nan 8.230 nan 0.000 0.432 149 G N -0.247 108.538 108.800 -0.025 0.000 2.440 149 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.218 149 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.218 149 G C 1.129 176.009 174.900 -0.032 0.000 1.154 149 G CA 1.027 46.121 45.100 -0.009 0.000 0.767 149 G HN 0.308 nan 8.290 nan 0.000 0.552 150 D N 0.092 120.428 120.400 -0.107 0.000 2.117 150 D HA -0.071 4.569 4.640 -0.001 0.000 0.197 150 D C 2.253 178.557 176.300 0.007 0.000 0.987 150 D CA 0.879 54.827 54.000 -0.086 0.000 0.829 150 D CB -0.416 40.289 40.800 -0.157 0.000 0.961 150 D HN 0.316 nan 8.370 nan 0.000 0.460 151 H N 0.257 119.361 119.070 0.056 0.000 2.353 151 H HA -0.034 4.521 4.556 -0.001 0.000 0.300 151 H C 2.436 177.699 175.328 -0.108 0.000 1.090 151 H CA 0.549 56.635 56.048 0.063 0.000 1.327 151 H CB -0.638 29.147 29.762 0.039 0.000 1.383 151 H HN 0.033 nan 8.280 nan 0.000 0.508 152 V N 0.609 120.562 119.914 0.065 0.000 2.295 152 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 152 V C 2.491 178.584 176.094 -0.001 0.000 1.049 152 V CA 2.197 64.507 62.300 0.017 0.000 1.024 152 V CB -0.882 30.972 31.823 0.052 0.000 0.648 152 V HN 0.437 nan 8.190 nan 0.000 0.447 153 T N 0.347 114.912 114.554 0.019 0.000 2.635 153 T HA -0.214 4.135 4.350 -0.001 0.000 0.267 153 T C 1.887 176.602 174.700 0.025 0.000 1.040 153 T CA 1.846 63.958 62.100 0.021 0.000 1.156 153 T CB -0.437 68.445 68.868 0.024 0.000 0.863 153 T HN 0.446 nan 8.240 nan 0.000 0.430 154 N N 1.064 119.797 118.700 0.054 0.000 2.104 154 N HA -0.023 4.717 4.740 -0.001 0.000 0.190 154 N C 1.975 177.496 175.510 0.018 0.000 1.024 154 N CA 0.999 54.105 53.050 0.094 0.000 0.853 154 N CB -0.441 38.206 38.487 0.268 0.000 1.008 154 N HN 0.344 nan 8.380 nan 0.000 0.424 155 L N 0.983 122.120 121.223 -0.143 0.000 2.046 155 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 155 L C 2.579 179.418 176.870 -0.051 0.000 1.077 155 L CA 1.090 55.814 54.840 -0.194 0.000 0.747 155 L CB -0.245 41.622 42.059 -0.319 0.000 0.896 155 L HN 0.122 nan 8.230 nan 0.000 0.432 156 R N 0.028 120.514 120.500 -0.024 0.000 2.081 156 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 156 R C 2.290 178.600 176.300 0.017 0.000 1.131 156 R CA 1.286 57.388 56.100 0.004 0.000 0.960 156 R CB -0.143 30.163 30.300 0.010 0.000 0.856 156 R HN 0.323 nan 8.270 nan 0.000 0.436 157 K N 0.039 120.453 120.400 0.023 0.000 2.217 157 K HA -0.038 4.282 4.320 -0.001 0.000 0.202 157 K C 1.971 178.595 176.600 0.039 0.000 1.051 157 K CA 1.137 57.442 56.287 0.030 0.000 0.952 157 K CB 0.035 32.556 32.500 0.034 0.000 0.736 157 K HN 0.168 nan 8.250 nan 0.000 0.453 158 M N -0.880 118.750 119.600 0.049 0.000 2.394 158 M HA -0.014 4.466 4.480 -0.001 0.000 0.264 158 M C 1.117 177.451 176.300 0.057 0.000 1.073 158 M CA 1.317 56.657 55.300 0.066 0.000 1.111 158 M CB 0.441 33.102 32.600 0.102 0.000 1.401 158 M HN 0.465 nan 8.290 nan 0.000 0.448 159 G N -0.272 108.554 108.800 0.043 0.000 2.227 159 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.168 159 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.168 159 G C 0.118 175.040 174.900 0.037 0.000 1.006 159 G CA -0.241 44.883 45.100 0.039 0.000 0.684 159 G HN 0.633 nan 8.290 nan 0.000 0.489 160 A N 0.897 123.737 122.820 0.034 0.000 2.366 160 A HA 0.716 5.036 4.320 -0.001 0.000 0.249 160 A C -0.164 177.436 177.584 0.026 0.000 1.084 160 A CA -0.284 51.771 52.037 0.031 0.000 0.794 160 A CB 0.655 19.663 19.000 0.014 0.000 1.034 160 A HN 0.112 nan 8.150 nan 0.000 0.491 161 P HA -0.041 nan 4.420 nan 0.000 0.240 161 P C 0.718 178.041 177.300 0.038 0.000 1.190 161 P CA 0.685 63.809 63.100 0.039 0.000 0.781 161 P CB 0.240 31.966 31.700 0.044 0.000 0.931 162 E N 0.307 120.527 120.200 0.033 0.000 2.209 162 E HA -0.086 4.264 4.350 -0.001 0.000 0.196 162 E C 0.728 177.348 176.600 0.033 0.000 0.993 162 E CA 0.659 57.076 56.400 0.029 0.000 0.819 162 E CB -0.780 28.934 29.700 0.024 0.000 0.745 162 E HN 0.094 nan 8.360 nan 0.000 0.477 163 S N 0.189 115.914 115.700 0.041 0.000 2.452 163 S HA 0.427 4.897 4.470 -0.001 0.000 0.284 163 S C 0.928 175.566 174.600 0.062 0.000 1.171 163 S CA -0.103 58.126 58.200 0.048 0.000 1.064 163 S CB 1.264 64.497 63.200 0.055 0.000 0.967 163 S HN 0.257 nan 8.310 nan 0.000 0.484 164 G N 4.103 112.936 108.800 0.055 0.000 2.408 164 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.215 164 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.215 164 G C 1.189 176.152 174.900 0.105 0.000 1.156 164 G CA 0.466 45.606 45.100 0.067 0.000 0.793 164 G HN 0.664 nan 8.290 nan 0.000 0.535 165 L N 1.379 122.654 121.223 0.086 0.000 2.191 165 L HA 0.187 4.527 4.340 -0.001 0.000 0.212 165 L C 2.854 179.842 176.870 0.198 0.000 1.103 165 L CA 1.773 56.686 54.840 0.121 0.000 0.769 165 L CB -0.446 41.657 42.059 0.075 0.000 0.908 165 L HN 0.216 nan 8.230 nan 0.000 0.438 166 A N -0.815 122.101 122.820 0.159 0.000 1.872 166 A HA -0.141 4.179 4.320 -0.001 0.000 0.214 166 A C 2.147 179.872 177.584 0.234 0.000 1.187 166 A CA 1.494 53.636 52.037 0.174 0.000 0.614 166 A CB -0.475 18.594 19.000 0.116 0.000 0.826 166 A HN 0.570 nan 8.150 nan 0.000 0.442 167 E N -1.715 118.612 120.200 0.212 0.000 2.208 167 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 167 E C 1.739 178.544 176.600 0.341 0.000 0.988 167 E CA 1.030 57.584 56.400 0.256 0.000 0.828 167 E CB -0.227 29.537 29.700 0.107 0.000 0.763 167 E HN 0.806 nan 8.360 nan 0.000 0.478 168 Y N 1.646 122.046 120.300 0.167 0.000 2.133 168 Y HA -0.155 4.394 4.550 -0.001 0.000 0.287 168 Y C 2.008 177.989 175.900 0.135 0.000 1.134 168 Y CA 1.344 59.524 58.100 0.134 0.000 1.133 168 Y CB -0.225 38.284 38.460 0.081 0.000 0.987 168 Y HN -0.101 nan 8.280 nan 0.000 0.502 169 L N -1.056 120.315 121.223 0.247 0.000 2.083 169 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 169 L C 2.334 179.285 176.870 0.136 0.000 1.083 169 L CA 1.500 56.442 54.840 0.170 0.000 0.752 169 L CB -0.739 41.520 42.059 0.332 0.000 0.899 169 L HN 0.297 nan 8.230 nan 0.000 0.433 170 F N 1.440 121.435 119.950 0.075 0.000 2.113 170 F HA -0.273 4.254 4.527 -0.001 0.000 0.297 170 F C 2.243 177.975 175.800 -0.112 0.000 1.103 170 F CA 2.021 60.032 58.000 0.019 0.000 1.248 170 F CB -0.222 38.825 39.000 0.079 0.000 0.999 170 F HN 0.154 nan 8.300 nan 0.000 0.475 171 D N -0.168 120.316 120.400 0.141 0.000 2.158 171 D HA -0.220 4.419 4.640 -0.001 0.000 0.197 171 D C 2.049 178.153 176.300 -0.327 0.000 0.995 171 D CA 1.578 55.542 54.000 -0.060 0.000 0.846 171 D CB 0.042 40.928 40.800 0.143 0.000 0.941 171 D HN 0.120 nan 8.370 nan 0.000 0.456 172 K N -0.465 119.698 120.400 -0.395 0.000 1.995 172 K HA -0.059 4.260 4.320 -0.001 0.000 0.207 172 K C 2.336 178.652 176.600 -0.474 0.000 1.041 172 K CA 1.012 57.003 56.287 -0.493 0.000 0.942 172 K CB -0.796 31.300 32.500 -0.674 0.000 0.731 172 K HN 0.431 nan 8.250 nan 0.000 0.439 173 H N 0.388 119.288 119.070 -0.283 0.000 2.389 173 H HA -0.007 4.548 4.556 -0.001 0.000 0.299 173 H C 1.845 176.948 175.328 -0.375 0.000 1.081 173 H CA 1.501 57.388 56.048 -0.268 0.000 1.345 173 H CB 0.080 29.730 29.762 -0.186 0.000 1.393 173 H HN 0.190 nan 8.280 nan 0.000 0.520 174 T N 0.586 114.831 114.554 -0.516 0.000 3.004 174 T HA 0.137 4.486 4.350 -0.001 0.000 0.243 174 T C 2.134 176.414 174.700 -0.699 0.000 1.020 174 T CA 0.079 61.762 62.100 -0.695 0.000 1.145 174 T CB 0.141 68.270 68.868 -1.231 0.000 0.876 174 T HN 0.109 nan 8.240 nan 0.000 0.449 175 L N 0.882 121.606 121.223 -0.831 0.000 2.591 175 L HA 0.336 4.676 4.340 -0.001 0.000 0.228 175 L C 1.310 177.921 176.870 -0.431 0.000 1.133 175 L CA -0.325 54.102 54.840 -0.688 0.000 0.880 175 L CB -0.223 41.319 42.059 -0.862 0.000 1.033 175 L HN 0.189 nan 8.230 nan 0.000 0.450 176 G N 0.000 108.576 108.800 -0.374 0.000 5.446 176 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 176 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 176 G CA 0.000 44.937 45.100 -0.272 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925