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_B 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 68.880 68.868 0.021 0.000 0.612 6 S N 1.642 117.359 115.700 0.029 0.000 2.562 6 S HA 0.081 4.549 4.470 -0.003 0.000 0.281 6 S C 1.672 176.276 174.600 0.006 0.000 1.333 6 S CA -0.088 58.122 58.200 0.016 0.000 1.052 6 S CB 0.726 63.936 63.200 0.016 0.000 0.884 6 S HN 0.784 nan 8.310 nan 0.000 0.506 7 Q N 3.280 123.078 119.800 -0.003 0.000 2.297 7 Q HA -0.051 4.287 4.340 -0.003 0.000 0.204 7 Q C 1.496 177.486 176.000 -0.016 0.000 0.962 7 Q CA 1.614 57.413 55.803 -0.007 0.000 0.879 7 Q CB -0.435 28.298 28.738 -0.009 0.000 0.947 7 Q HN 0.677 nan 8.270 nan 0.000 0.462 8 V N -1.628 118.271 119.914 -0.025 0.000 3.506 8 V HA 0.180 4.298 4.120 -0.003 0.000 0.263 8 V C 1.130 177.194 176.094 -0.050 0.000 1.203 8 V CA -0.080 62.194 62.300 -0.045 0.000 1.133 8 V CB -0.589 31.196 31.823 -0.064 0.000 0.802 8 V HN 0.196 nan 8.190 nan 0.000 0.459 9 R N 1.853 122.339 120.500 -0.023 0.000 2.570 9 R HA 0.275 4.614 4.340 -0.003 0.000 0.277 9 R C -0.147 176.157 176.300 0.007 0.000 1.039 9 R CA 0.506 56.607 56.100 0.001 0.000 1.065 9 R CB 0.109 30.440 30.300 0.052 0.000 0.964 9 R HN 0.752 nan 8.270 nan 0.000 0.428 10 Q N 3.862 123.671 119.800 0.016 0.000 2.443 10 Q HA 0.051 4.389 4.340 -0.003 0.000 0.241 10 Q C -1.257 174.768 176.000 0.043 0.000 0.880 10 Q CA -0.471 55.342 55.803 0.016 0.000 0.974 10 Q CB 0.860 29.588 28.738 -0.017 0.000 1.482 10 Q HN 0.846 nan 8.270 nan 0.000 0.448 11 N N 2.279 121.015 118.700 0.060 0.000 2.754 11 N HA -0.247 4.491 4.740 -0.003 0.000 0.248 11 N C -2.198 173.402 175.510 0.151 0.000 1.093 11 N CA 1.042 54.136 53.050 0.074 0.000 0.699 11 N CB -0.959 37.560 38.487 0.053 0.000 1.016 11 N HN 0.588 nan 8.380 nan 0.000 0.552 12 Y N 0.975 121.267 120.300 -0.014 0.000 2.575 12 Y HA 0.373 4.921 4.550 -0.003 0.000 0.326 12 Y C -0.050 175.841 175.900 -0.014 0.000 0.979 12 Y CA -1.544 56.549 58.100 -0.012 0.000 1.286 12 Y CB 0.311 38.761 38.460 -0.016 0.000 1.093 12 Y HN 0.121 nan 8.280 nan 0.000 0.501 13 D N 3.852 124.130 120.400 -0.204 0.000 2.414 13 D HA -0.031 4.607 4.640 -0.003 0.000 0.242 13 D C 0.755 176.847 176.300 -0.346 0.000 1.129 13 D CA 0.238 54.110 54.000 -0.214 0.000 0.885 13 D CB 1.346 42.055 40.800 -0.152 0.000 1.198 13 D HN 0.692 nan 8.370 nan 0.000 0.437 14 Q N 2.480 122.152 119.800 -0.212 0.000 2.181 14 Q HA -0.173 4.165 4.340 -0.003 0.000 0.205 14 Q C 1.109 176.986 176.000 -0.204 0.000 0.980 14 Q CA 1.194 56.882 55.803 -0.192 0.000 0.862 14 Q CB 0.068 28.737 28.738 -0.114 0.000 0.905 14 Q HN 0.575 nan 8.270 nan 0.000 0.429 15 D N 0.526 120.819 120.400 -0.179 0.000 2.117 15 D HA -0.070 4.568 4.640 -0.003 0.000 0.198 15 D C 2.031 178.223 176.300 -0.180 0.000 0.982 15 D CA 1.011 54.922 54.000 -0.147 0.000 0.828 15 D CB -0.009 40.724 40.800 -0.111 0.000 0.967 15 D HN 0.095 nan 8.370 nan 0.000 0.464 16 S N 0.640 116.184 115.700 -0.260 0.000 2.368 16 S HA -0.186 4.282 4.470 -0.003 0.000 0.225 16 S C 1.858 176.266 174.600 -0.320 0.000 1.030 16 S CA 1.066 59.099 58.200 -0.278 0.000 0.999 16 S CB -0.149 62.848 63.200 -0.338 0.000 0.844 16 S HN 0.385 nan 8.310 nan 0.000 0.459 17 E N 1.308 121.183 120.200 -0.541 0.000 2.077 17 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 17 E C 2.073 178.631 176.600 -0.070 0.000 0.989 17 E CA 1.096 57.324 56.400 -0.287 0.000 0.800 17 E CB -0.254 29.292 29.700 -0.257 0.000 0.746 17 E HN 0.482 nan 8.360 nan 0.000 0.452 18 A N 1.183 123.942 122.820 -0.102 0.000 1.898 18 A HA -0.005 4.313 4.320 -0.003 0.000 0.216 18 A C 2.417 179.981 177.584 -0.034 0.000 1.181 18 A CA 1.577 53.580 52.037 -0.056 0.000 0.620 18 A CB -0.731 18.221 19.000 -0.079 0.000 0.819 18 A HN 0.424 nan 8.150 nan 0.000 0.442 19 A N 0.199 122.987 122.820 -0.053 0.000 1.908 19 A HA -0.112 4.206 4.320 -0.003 0.000 0.218 19 A C 2.018 179.597 177.584 -0.008 0.000 1.181 19 A CA 1.683 53.700 52.037 -0.034 0.000 0.627 19 A CB -0.534 18.439 19.000 -0.046 0.000 0.818 19 A HN 0.399 nan 8.150 nan 0.000 0.445 20 I N 0.778 121.352 120.570 0.007 0.000 2.163 20 I HA -0.237 3.932 4.170 -0.003 0.000 0.243 20 I C 2.015 178.163 176.117 0.052 0.000 1.085 20 I CA 1.446 62.769 61.300 0.039 0.000 1.347 20 I CB -1.575 36.486 38.000 0.102 0.000 1.044 20 I HN 0.362 nan 8.210 nan 0.000 0.408 21 N N 0.615 119.354 118.700 0.065 0.000 2.223 21 N HA -0.202 4.536 4.740 -0.003 0.000 0.185 21 N C 1.997 177.545 175.510 0.063 0.000 1.016 21 N CA 1.022 54.122 53.050 0.084 0.000 0.863 21 N CB -0.288 38.266 38.487 0.112 0.000 0.983 21 N HN 0.361 nan 8.380 nan 0.000 0.429 22 R N 0.746 121.268 120.500 0.037 0.000 2.115 22 R HA -0.071 4.267 4.340 -0.003 0.000 0.226 22 R C 2.079 178.398 176.300 0.033 0.000 1.100 22 R CA 1.059 57.174 56.100 0.026 0.000 0.980 22 R CB 0.031 30.333 30.300 0.004 0.000 0.875 22 R HN 0.058 nan 8.270 nan 0.000 0.445 23 Q N 0.510 120.327 119.800 0.028 0.000 2.123 23 Q HA -0.025 4.313 4.340 -0.003 0.000 0.199 23 Q C 1.742 177.781 176.000 0.065 0.000 0.966 23 Q CA 1.494 57.312 55.803 0.026 0.000 0.845 23 Q CB -0.064 28.660 28.738 -0.023 0.000 0.907 23 Q HN 0.419 nan 8.270 nan 0.000 0.439 24 I N 0.715 121.330 120.570 0.074 0.000 2.208 24 I HA -0.284 3.884 4.170 -0.003 0.000 0.245 24 I C 2.351 178.535 176.117 0.112 0.000 1.097 24 I CA 1.286 62.648 61.300 0.103 0.000 1.363 24 I CB -0.416 37.641 38.000 0.095 0.000 1.051 24 I HN 0.374 nan 8.210 nan 0.000 0.413 25 N N 1.088 119.845 118.700 0.095 0.000 2.142 25 N HA -0.172 4.566 4.740 -0.003 0.000 0.186 25 N C 1.992 177.587 175.510 0.142 0.000 1.023 25 N CA 1.183 54.295 53.050 0.102 0.000 0.852 25 N CB -0.039 38.490 38.487 0.071 0.000 0.998 25 N HN 0.183 nan 8.380 nan 0.000 0.424 26 L N 2.342 123.639 121.223 0.124 0.000 2.042 26 L HA -0.106 4.232 4.340 -0.003 0.000 0.210 26 L C 2.175 179.184 176.870 0.232 0.000 1.076 26 L CA 1.722 56.663 54.840 0.168 0.000 0.749 26 L CB -0.746 41.380 42.059 0.112 0.000 0.893 26 L HN 0.096 nan 8.230 nan 0.000 0.432 27 E N -0.227 120.091 120.200 0.197 0.000 2.051 27 E HA -0.226 4.122 4.350 -0.003 0.000 0.192 27 E C 2.324 179.049 176.600 0.209 0.000 0.991 27 E CA 1.656 58.191 56.400 0.225 0.000 0.799 27 E CB -0.532 29.323 29.700 0.258 0.000 0.748 27 E HN 0.527 nan 8.360 nan 0.000 0.449 28 L N 0.198 121.533 121.223 0.186 0.000 2.079 28 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 28 L C 2.616 179.595 176.870 0.182 0.000 1.081 28 L CA 1.300 56.232 54.840 0.153 0.000 0.752 28 L CB -0.558 41.570 42.059 0.114 0.000 0.896 28 L HN 0.140 nan 8.230 nan 0.000 0.433 29 Y N 0.735 121.101 120.300 0.110 0.000 2.163 29 Y HA -0.250 4.299 4.550 -0.003 0.000 0.288 29 Y C 2.494 178.473 175.900 0.132 0.000 1.136 29 Y CA 1.209 59.391 58.100 0.137 0.000 1.147 29 Y CB -0.404 38.118 38.460 0.104 0.000 0.987 29 Y HN 0.082 nan 8.280 nan 0.000 0.509 30 A N -0.879 121.928 122.820 -0.023 0.000 1.940 30 A HA -0.225 4.093 4.320 -0.003 0.000 0.219 30 A C 2.517 180.013 177.584 -0.147 0.000 1.176 30 A CA 2.003 53.925 52.037 -0.191 0.000 0.631 30 A CB -1.424 17.576 19.000 0.001 0.000 0.814 30 A HN 0.526 nan 8.150 nan 0.000 0.446 31 S N -2.138 113.602 115.700 0.067 0.000 2.382 31 S HA -0.180 4.288 4.470 -0.003 0.000 0.228 31 S C 1.919 176.633 174.600 0.191 0.000 1.027 31 S CA 1.556 59.858 58.200 0.169 0.000 0.991 31 S CB -0.490 62.811 63.200 0.167 0.000 0.823 31 S HN 0.617 nan 8.310 nan 0.000 0.469 32 Y N 2.004 122.271 120.300 -0.055 0.000 2.220 32 Y HA 0.050 4.598 4.550 -0.003 0.000 0.291 32 Y C 2.324 178.167 175.900 -0.096 0.000 1.129 32 Y CA 0.656 58.730 58.100 -0.043 0.000 1.161 32 Y CB -0.832 37.605 38.460 -0.038 0.000 0.997 32 Y HN 0.113 nan 8.280 nan 0.000 0.522 33 V N -0.701 119.075 119.914 -0.230 0.000 2.287 33 V HA -0.367 3.751 4.120 -0.003 0.000 0.248 33 V C 2.090 178.007 176.094 -0.294 0.000 1.053 33 V CA 2.204 64.299 62.300 -0.341 0.000 1.027 33 V CB -1.099 30.393 31.823 -0.552 0.000 0.646 33 V HN 0.422 nan 8.190 nan 0.000 0.447 34 Y N -0.894 119.296 120.300 -0.184 0.000 2.242 34 Y HA -0.217 4.332 4.550 -0.003 0.000 0.291 34 Y C 2.376 178.241 175.900 -0.060 0.000 1.137 34 Y CA 1.061 59.065 58.100 -0.160 0.000 1.181 34 Y CB -0.102 38.331 38.460 -0.045 0.000 0.989 34 Y HN 0.242 nan 8.280 nan 0.000 0.527 35 L N -0.536 120.808 121.223 0.201 0.000 2.046 35 L HA -0.208 4.130 4.340 -0.003 0.000 0.208 35 L C 2.529 179.560 176.870 0.267 0.000 1.077 35 L CA 1.993 56.988 54.840 0.258 0.000 0.747 35 L CB -1.010 41.243 42.059 0.323 0.000 0.896 35 L HN 0.100 nan 8.230 nan 0.000 0.432 36 S N -0.973 114.802 115.700 0.125 0.000 2.355 36 S HA -0.212 4.256 4.470 -0.003 0.000 0.222 36 S C 2.035 176.762 174.600 0.212 0.000 1.031 36 S CA 1.671 59.981 58.200 0.184 0.000 0.993 36 S CB -0.243 63.061 63.200 0.173 0.000 0.859 36 S HN 0.530 nan 8.310 nan 0.000 0.453 37 M N 0.873 120.346 119.600 -0.212 0.000 2.117 37 M HA -0.087 4.391 4.480 -0.003 0.000 0.262 37 M C 2.559 178.958 176.300 0.165 0.000 1.065 37 M CA 1.600 56.592 55.300 -0.514 0.000 1.114 37 M CB -0.704 31.163 32.600 -1.223 0.000 1.361 37 M HN 0.467 nan 8.290 nan 0.000 0.408 38 S N 0.119 115.936 115.700 0.195 0.000 2.392 38 S HA -0.228 4.240 4.470 -0.003 0.000 0.225 38 S C 1.704 176.393 174.600 0.148 0.000 1.041 38 S CA 1.753 60.094 58.200 0.235 0.000 1.100 38 S CB -0.527 62.704 63.200 0.051 0.000 1.029 38 S HN 0.500 nan 8.310 nan 0.000 0.424 39 Y N 0.116 120.556 120.300 0.233 0.000 2.639 39 Y HA 0.010 4.558 4.550 -0.003 0.000 0.297 39 Y C 2.043 178.045 175.900 0.169 0.000 1.151 39 Y CA 0.918 59.129 58.100 0.184 0.000 1.335 39 Y CB -0.556 37.987 38.460 0.139 0.000 0.994 39 Y HN 0.561 nan 8.280 nan 0.000 0.548 40 Y N -0.880 119.541 120.300 0.202 0.000 2.263 40 Y HA -0.180 4.369 4.550 -0.003 0.000 0.292 40 Y C 1.255 177.073 175.900 -0.137 0.000 1.130 40 Y CA 1.232 59.352 58.100 0.033 0.000 1.179 40 Y CB -0.682 37.799 38.460 0.035 0.000 0.998 40 Y HN 0.056 nan 8.280 nan 0.000 0.532 41 F N -0.089 119.858 119.950 -0.005 0.000 2.811 41 F HA 0.078 4.603 4.527 -0.003 0.000 0.301 41 F C 1.666 177.427 175.800 -0.066 0.000 1.151 41 F CA 0.877 58.829 58.000 -0.080 0.000 1.412 41 F CB -0.147 38.941 39.000 0.146 0.000 1.113 41 F HN 0.111 nan 8.300 nan 0.000 0.579 42 D N 0.006 120.449 120.400 0.071 0.000 2.350 42 D HA 0.005 4.643 4.640 -0.003 0.000 0.213 42 D C 0.729 177.044 176.300 0.025 0.000 1.031 42 D CA 0.124 54.155 54.000 0.051 0.000 0.861 42 D CB 0.221 41.047 40.800 0.044 0.000 0.926 42 D HN 0.019 nan 8.370 nan 0.000 0.520 43 R N 1.176 121.640 120.500 -0.059 0.000 2.570 43 R HA 0.030 4.368 4.340 -0.003 0.000 0.277 43 R C 1.273 177.531 176.300 -0.069 0.000 1.039 43 R CA 0.471 56.522 56.100 -0.083 0.000 1.065 43 R CB 0.531 30.709 30.300 -0.203 0.000 0.964 43 R HN 0.312 nan 8.270 nan 0.000 0.428 44 D N 2.388 122.770 120.400 -0.030 0.000 2.265 44 D HA -0.194 4.444 4.640 -0.003 0.000 0.208 44 D C 0.283 176.563 176.300 -0.033 0.000 0.977 44 D CA 1.312 55.302 54.000 -0.017 0.000 0.871 44 D CB 0.030 40.828 40.800 -0.003 0.000 0.925 44 D HN 0.613 nan 8.370 nan 0.000 0.485 45 D N -0.184 120.178 120.400 -0.064 0.000 2.369 45 D HA 0.033 4.671 4.640 -0.003 0.000 0.211 45 D C 1.678 177.918 176.300 -0.100 0.000 1.077 45 D CA -0.206 53.755 54.000 -0.064 0.000 0.842 45 D CB 0.434 41.201 40.800 -0.055 0.000 0.947 45 D HN 0.253 nan 8.370 nan 0.000 0.509 46 V N 0.280 120.102 119.914 -0.154 0.000 2.870 46 V HA 0.415 4.533 4.120 -0.003 0.000 0.232 46 V C 1.025 177.090 176.094 -0.048 0.000 1.161 46 V CA 0.292 62.472 62.300 -0.199 0.000 1.204 46 V CB -0.697 30.806 31.823 -0.533 0.000 1.003 46 V HN 0.327 nan 8.190 nan 0.000 0.499 47 A N 0.870 123.676 122.820 -0.024 0.000 2.475 47 A HA -0.185 4.133 4.320 -0.003 0.000 0.295 47 A C -0.174 177.483 177.584 0.121 0.000 1.457 47 A CA 0.792 52.861 52.037 0.053 0.000 0.734 47 A CB -1.970 17.060 19.000 0.050 0.000 1.118 47 A HN 0.490 nan 8.150 nan 0.000 0.400 48 L N 1.099 122.429 121.223 0.178 0.000 2.470 48 L HA 0.254 4.593 4.340 -0.003 0.000 0.253 48 L C 1.257 178.250 176.870 0.205 0.000 1.163 48 L CA -1.038 53.931 54.840 0.215 0.000 0.932 48 L CB 0.987 43.196 42.059 0.249 0.000 1.213 48 L HN 0.316 nan 8.230 nan 0.000 0.485 49 K N 0.551 121.015 120.400 0.108 0.000 2.059 49 K HA -0.153 4.165 4.320 -0.003 0.000 0.212 49 K C 1.379 177.991 176.600 0.020 0.000 1.050 49 K CA 1.519 57.837 56.287 0.053 0.000 0.927 49 K CB -0.130 32.376 32.500 0.010 0.000 0.714 49 K HN 0.506 nan 8.250 nan 0.000 0.447 50 N N 0.090 118.779 118.700 -0.018 0.000 2.244 50 N HA -0.096 4.642 4.740 -0.003 0.000 0.183 50 N C 1.946 177.361 175.510 -0.159 0.000 1.016 50 N CA 0.846 53.823 53.050 -0.121 0.000 0.866 50 N CB -0.281 38.079 38.487 -0.213 0.000 0.980 50 N HN 0.131 nan 8.380 nan 0.000 0.430 51 F N 1.679 121.502 119.950 -0.212 0.000 2.146 51 F HA -0.053 4.472 4.527 -0.003 0.000 0.298 51 F C 2.475 178.179 175.800 -0.160 0.000 1.096 51 F CA 1.021 58.806 58.000 -0.359 0.000 1.275 51 F CB -0.441 38.153 39.000 -0.676 0.000 1.008 51 F HN -0.001 nan 8.300 nan 0.000 0.480 52 A N 0.056 122.989 122.820 0.189 0.000 1.902 52 A HA -0.215 4.103 4.320 -0.003 0.000 0.217 52 A C 2.202 179.792 177.584 0.010 0.000 1.181 52 A CA 1.803 53.937 52.037 0.162 0.000 0.623 52 A CB -0.570 18.478 19.000 0.080 0.000 0.818 52 A HN 0.349 nan 8.150 nan 0.000 0.443 53 K N -1.828 118.545 120.400 -0.044 0.000 2.057 53 K HA -0.129 4.189 4.320 -0.003 0.000 0.206 53 K C 2.009 178.541 176.600 -0.114 0.000 1.050 53 K CA 1.476 57.709 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 0.545 nan 8.250 nan 0.000 0.439 54 Y N 1.288 121.399 120.300 -0.314 0.000 2.053 54 Y HA -0.285 4.263 4.550 -0.003 0.000 0.277 54 Y C 1.894 177.541 175.900 -0.422 0.000 1.159 54 Y CA 1.649 59.477 58.100 -0.455 0.000 1.125 54 Y CB -0.642 37.349 38.460 -0.783 0.000 0.969 54 Y HN -0.056 nan 8.280 nan 0.000 0.492 55 F N -1.153 118.663 119.950 -0.224 0.000 2.234 55 F HA -0.192 4.333 4.527 -0.003 0.000 0.299 55 F C 2.199 177.801 175.800 -0.331 0.000 1.087 55 F CA 0.688 58.482 58.000 -0.344 0.000 1.340 55 F CB -0.451 38.514 39.000 -0.060 0.000 1.031 55 F HN 0.195 nan 8.300 nan 0.000 0.500 56 L N 0.025 121.191 121.223 -0.095 0.000 2.056 56 L HA -0.233 4.105 4.340 -0.003 0.000 0.207 56 L C 2.389 179.030 176.870 -0.382 0.000 1.078 56 L CA 2.014 56.726 54.840 -0.214 0.000 0.749 56 L CB -1.089 40.840 42.059 -0.216 0.000 0.901 56 L HN 0.157 nan 8.230 nan 0.000 0.433 57 H N -1.206 117.634 119.070 -0.385 0.000 2.357 57 H HA -0.151 4.404 4.556 -0.003 0.000 0.301 57 H C 2.175 177.295 175.328 -0.347 0.000 1.082 57 H CA 1.934 57.783 56.048 -0.331 0.000 1.342 57 H CB 0.042 29.625 29.762 -0.297 0.000 1.389 57 H HN 0.355 nan 8.280 nan 0.000 0.511 58 Q N -0.241 119.182 119.800 -0.629 0.000 2.224 58 Q HA -0.088 4.250 4.340 -0.003 0.000 0.203 58 Q C 2.627 178.371 176.000 -0.428 0.000 0.970 58 Q CA 1.373 56.714 55.803 -0.770 0.000 0.865 58 Q CB -0.377 27.590 28.738 -1.285 0.000 0.922 58 Q HN 0.439 nan 8.270 nan 0.000 0.445 59 S N -1.360 114.201 115.700 -0.231 0.000 2.371 59 S HA -0.137 4.331 4.470 -0.003 0.000 0.224 59 S C 1.571 176.216 174.600 0.076 0.000 1.029 59 S CA 1.005 59.242 58.200 0.063 0.000 0.978 59 S CB -0.259 62.994 63.200 0.088 0.000 0.833 59 S HN 0.635 nan 8.310 nan 0.000 0.466 60 H N 0.249 119.267 119.070 -0.086 0.000 2.423 60 H HA 0.040 4.594 4.556 -0.003 0.000 0.297 60 H C 2.277 177.490 175.328 -0.191 0.000 1.075 60 H CA 1.090 57.081 56.048 -0.095 0.000 1.342 60 H CB 0.137 29.853 29.762 -0.076 0.000 1.395 60 H HN 0.387 nan 8.280 nan 0.000 0.530 61 E N 0.832 120.902 120.200 -0.217 0.000 2.051 61 E HA -0.148 4.201 4.350 -0.003 0.000 0.192 61 E C 2.104 178.463 176.600 -0.401 0.000 0.991 61 E CA 0.776 56.939 56.400 -0.395 0.000 0.799 61 E CB 0.085 29.491 29.700 -0.488 0.000 0.748 61 E HN 0.541 nan 8.360 nan 0.000 0.449 62 E N 0.566 120.702 120.200 -0.106 0.000 2.051 62 E HA -0.158 4.190 4.350 -0.003 0.000 0.192 62 E C 2.112 178.768 176.600 0.094 0.000 0.991 62 E CA 0.500 56.955 56.400 0.092 0.000 0.799 62 E CB -0.334 29.500 29.700 0.223 0.000 0.748 62 E HN 0.139 nan 8.360 nan 0.000 0.449 63 R N 0.718 121.263 120.500 0.074 0.000 2.105 63 R HA -0.145 4.193 4.340 -0.003 0.000 0.239 63 R C 2.459 178.793 176.300 0.057 0.000 1.135 63 R CA 1.371 57.520 56.100 0.081 0.000 0.967 63 R CB -0.725 29.620 30.300 0.074 0.000 0.861 63 R HN 0.287 nan 8.270 nan 0.000 0.442 64 C N -0.013 119.272 119.300 -0.025 0.000 2.429 64 C HA -0.095 4.363 4.460 -0.003 0.000 0.277 64 C C 2.338 177.374 174.990 0.075 0.000 1.262 64 C CA 1.046 60.045 59.018 -0.033 0.000 1.733 64 C CB -0.989 26.667 27.740 -0.141 0.000 2.010 64 C HN 0.570 nan 8.230 nan 0.000 0.483 65 H N 0.241 119.373 119.070 0.103 0.000 2.353 65 H HA -0.030 4.525 4.556 -0.003 0.000 0.300 65 H C 2.532 178.038 175.328 0.297 0.000 1.090 65 H CA 1.422 57.588 56.048 0.197 0.000 1.327 65 H CB -0.093 29.817 29.762 0.246 0.000 1.383 65 H HN 0.581 nan 8.280 nan 0.000 0.508 66 A N 1.310 124.337 122.820 0.345 0.000 1.865 66 A HA -0.251 4.067 4.320 -0.003 0.000 0.217 66 A C 2.095 179.804 177.584 0.209 0.000 1.191 66 A CA 1.988 54.175 52.037 0.250 0.000 0.623 66 A CB -0.488 18.619 19.000 0.180 0.000 0.826 66 A HN 0.478 nan 8.150 nan 0.000 0.444 67 E N -0.684 119.618 120.200 0.170 0.000 2.118 67 E HA -0.223 4.125 4.350 -0.003 0.000 0.195 67 E C 2.113 178.819 176.600 0.177 0.000 0.992 67 E CA 1.481 57.962 56.400 0.135 0.000 0.804 67 E CB -0.124 29.631 29.700 0.093 0.000 0.741 67 E HN 0.615 nan 8.360 nan 0.000 0.458 68 K N 0.221 120.776 120.400 0.259 0.000 2.097 68 K HA -0.145 4.173 4.320 -0.003 0.000 0.205 68 K C 1.935 178.770 176.600 0.392 0.000 1.050 68 K CA 0.603 57.105 56.287 0.359 0.000 0.938 68 K CB 0.051 32.828 32.500 0.462 0.000 0.718 68 K HN -0.004 nan 8.250 nan 0.000 0.442 69 L N 0.711 122.159 121.223 0.375 0.000 2.093 69 L HA -0.058 4.280 4.340 -0.003 0.000 0.208 69 L C 1.970 178.906 176.870 0.109 0.000 1.085 69 L CA 1.613 56.603 54.840 0.251 0.000 0.755 69 L CB -0.319 41.874 42.059 0.224 0.000 0.904 69 L HN 0.271 nan 8.230 nan 0.000 0.435 70 M N -1.476 118.193 119.600 0.115 0.000 2.319 70 M HA -0.194 4.285 4.480 -0.003 0.000 0.265 70 M C 2.167 178.486 176.300 0.033 0.000 1.068 70 M CA 1.174 56.512 55.300 0.064 0.000 1.118 70 M CB -0.214 32.424 32.600 0.063 0.000 1.395 70 M HN 0.152 nan 8.290 nan 0.000 0.435 71 K N 0.938 121.370 120.400 0.054 0.000 2.031 71 K HA -0.167 4.151 4.320 -0.003 0.000 0.205 71 K C 1.962 178.529 176.600 -0.054 0.000 1.049 71 K CA 1.022 57.324 56.287 0.026 0.000 0.939 71 K CB -0.148 32.402 32.500 0.083 0.000 0.717 71 K HN 0.132 nan 8.250 nan 0.000 0.438 72 L N 2.089 123.235 121.223 -0.129 0.000 1.990 72 L HA -0.272 4.066 4.340 -0.003 0.000 0.213 72 L C 2.435 179.144 176.870 -0.267 0.000 1.072 72 L CA 2.072 56.697 54.840 -0.358 0.000 0.755 72 L CB -0.974 40.637 42.059 -0.747 0.000 0.889 72 L HN 0.294 nan 8.230 nan 0.000 0.432 73 Q N -0.018 119.693 119.800 -0.148 0.000 2.029 73 Q HA -0.283 4.055 4.340 -0.003 0.000 0.209 73 Q C 2.075 178.005 176.000 -0.117 0.000 0.999 73 Q CA 2.654 58.410 55.803 -0.079 0.000 0.857 73 Q CB -0.482 28.271 28.738 0.025 0.000 0.926 73 Q HN 0.661 nan 8.270 nan 0.000 0.415 74 N N -0.565 118.086 118.700 -0.082 0.000 2.142 74 N HA -0.122 4.616 4.740 -0.003 0.000 0.186 74 N C 1.629 177.070 175.510 -0.115 0.000 1.023 74 N CA 1.351 54.356 53.050 -0.075 0.000 0.852 74 N CB -0.105 38.354 38.487 -0.045 0.000 0.998 74 N HN 0.363 nan 8.380 nan 0.000 0.424 75 Q N -0.041 119.675 119.800 -0.139 0.000 2.045 75 Q HA -0.074 4.264 4.340 -0.003 0.000 0.206 75 Q C 1.571 177.437 176.000 -0.224 0.000 0.991 75 Q CA 1.140 56.851 55.803 -0.152 0.000 0.851 75 Q CB -0.015 28.636 28.738 -0.145 0.000 0.911 75 Q HN 0.236 nan 8.270 nan 0.000 0.418 76 R N -1.018 119.269 120.500 -0.357 0.000 2.235 76 R HA -0.020 4.318 4.340 -0.003 0.000 0.213 76 R C 1.432 177.512 176.300 -0.366 0.000 1.059 76 R CA 1.050 56.833 56.100 -0.528 0.000 0.997 76 R CB -0.136 29.462 30.300 -1.170 0.000 0.884 76 R HN 0.564 nan 8.270 nan 0.000 0.462 77 G N -0.836 107.831 108.800 -0.221 0.000 2.179 77 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.220 77 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.220 77 G C 0.528 175.447 174.900 0.032 0.000 0.990 77 G CA -0.062 44.995 45.100 -0.071 0.000 0.646 77 G HN 0.639 nan 8.290 nan 0.000 0.517 78 G N -0.454 108.390 108.800 0.072 0.000 2.606 78 G HA2 0.556 4.514 3.960 -0.003 0.000 0.252 78 G HA3 0.556 4.514 3.960 -0.003 0.000 0.252 78 G C -0.123 174.868 174.900 0.152 0.000 1.206 78 G CA -0.369 44.883 45.100 0.254 0.000 0.861 78 G HN 0.387 nan 8.290 nan 0.000 0.561 79 R N -0.732 119.887 120.500 0.198 0.000 2.393 79 R HA 0.441 4.779 4.340 -0.003 0.000 0.310 79 R C 0.143 176.556 176.300 0.189 0.000 0.968 79 R CA -0.616 55.582 56.100 0.164 0.000 0.867 79 R CB 1.119 31.575 30.300 0.260 0.000 1.124 79 R HN 0.425 nan 8.270 nan 0.000 0.450 80 I N 3.746 124.315 120.570 -0.002 0.000 2.474 80 I HA 0.214 4.382 4.170 -0.003 0.000 0.287 80 I C -0.456 175.530 176.117 -0.218 0.000 1.048 80 I CA 0.198 61.495 61.300 -0.006 0.000 1.383 80 I CB 0.461 38.435 38.000 -0.043 0.000 1.412 80 I HN 0.383 nan 8.210 nan 0.000 0.531 81 F N 6.127 126.090 119.950 0.021 0.000 2.659 81 F HA 0.425 4.950 4.527 -0.003 0.000 0.342 81 F C -0.244 175.566 175.800 0.017 0.000 1.168 81 F CA -0.417 57.592 58.000 0.016 0.000 1.003 81 F CB 1.149 40.156 39.000 0.011 0.000 1.267 81 F HN 0.162 nan 8.300 nan 0.000 0.463 82 L N 4.057 125.342 121.223 0.103 0.000 2.395 82 L HA 0.436 4.775 4.340 -0.003 0.000 0.269 82 L C -0.116 176.809 176.870 0.092 0.000 1.133 82 L CA -0.581 54.307 54.840 0.080 0.000 0.812 82 L CB 0.648 42.727 42.059 0.033 0.000 1.125 82 L HN 0.458 nan 8.230 nan 0.000 0.452 83 Q N 0.540 120.383 119.800 0.072 0.000 2.458 83 Q HA 0.344 4.682 4.340 -0.003 0.000 0.282 83 Q C -1.281 174.747 176.000 0.046 0.000 1.106 83 Q CA -1.018 54.821 55.803 0.059 0.000 0.814 83 Q CB 1.676 30.445 28.738 0.052 0.000 1.425 83 Q HN 0.433 nan 8.270 nan 0.000 0.437 84 D N 0.833 121.257 120.400 0.039 0.000 2.506 84 D HA 0.029 4.667 4.640 -0.003 0.000 0.234 84 D C -0.019 176.312 176.300 0.052 0.000 1.143 84 D CA 0.400 54.423 54.000 0.038 0.000 0.871 84 D CB 0.549 41.372 40.800 0.039 0.000 1.190 84 D HN 0.228 nan 8.370 nan 0.000 0.459 85 I N 2.418 123.018 120.570 0.050 0.000 2.282 85 I HA 0.055 4.223 4.170 -0.003 0.000 0.290 85 I C 0.844 177.073 176.117 0.186 0.000 1.090 85 I CA -0.573 60.785 61.300 0.095 0.000 1.231 85 I CB -0.141 37.840 38.000 -0.031 0.000 1.434 85 I HN 0.046 nan 8.210 nan 0.000 0.487 86 K N 6.703 127.236 120.400 0.221 0.000 2.436 86 K HA 0.040 4.358 4.320 -0.003 0.000 0.275 86 K C 0.447 177.336 176.600 0.481 0.000 0.999 86 K CA -0.090 56.345 56.287 0.246 0.000 0.980 86 K CB 0.876 33.430 32.500 0.090 0.000 0.919 86 K HN 0.639 nan 8.250 nan 0.000 0.484 87 K N 3.507 124.142 120.400 0.392 0.000 2.286 87 K HA 0.169 4.487 4.320 -0.003 0.000 0.256 87 K C -2.219 174.548 176.600 0.278 0.000 0.999 87 K CA -1.101 55.386 56.287 0.334 0.000 0.908 87 K CB -0.348 32.254 32.500 0.171 0.000 0.981 87 K HN 0.222 nan 8.250 nan 0.000 0.500 88 P HA 0.058 nan 4.420 nan 0.000 0.274 88 P C -0.275 177.067 177.300 0.071 0.000 1.260 88 P CA -0.378 62.788 63.100 0.110 0.000 0.793 88 P CB 0.440 32.184 31.700 0.074 0.000 1.048 89 D N -0.506 119.933 120.400 0.066 0.000 2.097 89 D HA -0.046 4.592 4.640 -0.003 0.000 0.197 89 D C 0.837 176.988 176.300 -0.249 0.000 0.984 89 D CA 1.500 55.468 54.000 -0.054 0.000 0.826 89 D CB 0.097 40.883 40.800 -0.024 0.000 0.973 89 D HN 0.297 nan 8.370 nan 0.000 0.460 90 R N -0.410 119.755 120.500 -0.559 0.000 2.843 90 R HA 0.406 4.744 4.340 -0.003 0.000 0.232 90 R C 0.101 175.991 176.300 -0.683 0.000 1.305 90 R CA -0.588 55.044 56.100 -0.780 0.000 1.096 90 R CB 1.015 30.514 30.300 -1.335 0.000 1.455 90 R HN -0.107 nan 8.270 nan 0.000 0.520 91 D N -1.144 118.881 120.400 -0.626 0.000 2.401 91 D HA 0.028 4.666 4.640 -0.003 0.000 0.269 91 D C -0.820 175.258 176.300 -0.370 0.000 1.117 91 D CA 0.329 54.119 54.000 -0.349 0.000 0.829 91 D CB 1.060 41.748 40.800 -0.186 0.000 1.350 91 D HN 0.338 nan 8.370 nan 0.000 0.529 92 D N -0.340 119.694 120.400 -0.611 0.000 2.593 92 D HA 0.131 4.770 4.640 -0.003 0.000 0.251 92 D C -0.574 175.125 176.300 -1.002 0.000 1.140 92 D CA -0.526 53.140 54.000 -0.556 0.000 0.855 92 D CB 0.937 41.583 40.800 -0.256 0.000 1.267 92 D HN -0.077 nan 8.370 nan 0.000 0.532 93 W N 3.447 123.951 121.300 -1.327 0.000 3.194 93 W HA 0.221 4.880 4.660 -0.003 0.000 0.408 93 W C 1.416 177.525 176.519 -0.682 0.000 1.072 93 W CA -0.338 56.449 57.345 -0.929 0.000 1.953 93 W CB 0.188 29.151 29.460 -0.828 0.000 1.091 93 W HN 0.569 nan 8.180 nan 0.000 0.699 94 E N -0.388 119.558 120.200 -0.424 0.000 4.088 94 E HA -0.346 4.002 4.350 -0.003 0.000 0.202 94 E C 0.776 177.437 176.600 0.101 0.000 1.260 94 E CA 2.249 58.609 56.400 -0.067 0.000 2.208 94 E CB -1.484 28.195 29.700 -0.035 0.000 1.870 94 E HN 0.261 nan 8.360 nan 0.000 0.304 95 S N -1.325 114.450 115.700 0.126 0.000 2.697 95 S HA 0.627 5.095 4.470 -0.003 0.000 0.289 95 S C 0.935 175.764 174.600 0.382 0.000 1.149 95 S CA -0.296 58.033 58.200 0.215 0.000 0.850 95 S CB 1.699 64.976 63.200 0.127 0.000 1.151 95 S HN 0.440 nan 8.310 nan 0.000 0.491 96 G N 0.176 109.141 108.800 0.274 0.000 2.422 96 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.218 96 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.218 96 G C 1.172 176.218 174.900 0.244 0.000 1.146 96 G CA 1.037 46.136 45.100 -0.001 0.000 0.769 96 G HN 0.663 nan 8.290 nan 0.000 0.547 97 L N 1.281 122.590 121.223 0.144 0.000 2.027 97 L HA 0.060 4.398 4.340 -0.003 0.000 0.206 97 L C 2.251 179.221 176.870 0.166 0.000 1.074 97 L CA 2.334 57.245 54.840 0.118 0.000 0.745 97 L CB -0.982 41.110 42.059 0.055 0.000 0.898 97 L HN 0.266 nan 8.230 nan 0.000 0.433 98 N N -0.001 118.803 118.700 0.173 0.000 2.069 98 N HA -0.191 4.547 4.740 -0.003 0.000 0.191 98 N C 1.846 177.494 175.510 0.231 0.000 1.031 98 N CA 1.923 55.075 53.050 0.171 0.000 0.852 98 N CB -0.356 38.212 38.487 0.136 0.000 1.018 98 N HN 0.493 nan 8.380 nan 0.000 0.423 99 A N 0.516 123.521 122.820 0.309 0.000 1.883 99 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 99 A C 2.248 180.001 177.584 0.280 0.000 1.186 99 A CA 1.647 53.831 52.037 0.244 0.000 0.624 99 A CB -0.587 18.633 19.000 0.367 0.000 0.822 99 A HN 0.334 nan 8.150 nan 0.000 0.444 100 M N -0.367 119.482 119.600 0.415 0.000 2.080 100 M HA -0.168 4.310 4.480 -0.003 0.000 0.260 100 M C 1.985 178.445 176.300 0.267 0.000 1.068 100 M CA 1.745 57.285 55.300 0.401 0.000 1.109 100 M CB -1.533 31.238 32.600 0.285 0.000 1.342 100 M HN 0.556 nan 8.290 nan 0.000 0.405 101 E N 0.102 120.421 120.200 0.199 0.000 2.085 101 E HA -0.154 4.194 4.350 -0.003 0.000 0.194 101 E C 2.059 178.748 176.600 0.149 0.000 0.994 101 E CA 1.348 57.838 56.400 0.150 0.000 0.801 101 E CB -0.184 29.588 29.700 0.120 0.000 0.743 101 E HN 0.520 nan 8.360 nan 0.000 0.453 102 A N 1.600 124.516 122.820 0.161 0.000 1.902 102 A HA -0.136 4.183 4.320 -0.003 0.000 0.217 102 A C 2.412 180.055 177.584 0.099 0.000 1.181 102 A CA 1.730 53.854 52.037 0.144 0.000 0.623 102 A CB -0.662 18.457 19.000 0.200 0.000 0.818 102 A HN 0.298 nan 8.150 nan 0.000 0.443 103 A N -0.254 122.647 122.820 0.135 0.000 1.858 103 A HA -0.072 4.246 4.320 -0.003 0.000 0.216 103 A C 2.129 179.838 177.584 0.208 0.000 1.190 103 A CA 1.835 54.005 52.037 0.221 0.000 0.617 103 A CB -0.755 18.561 19.000 0.527 0.000 0.827 103 A HN 0.852 nan 8.150 nan 0.000 0.443 104 L N -0.429 120.914 121.223 0.201 0.000 2.043 104 L HA -0.223 4.115 4.340 -0.003 0.000 0.212 104 L C 2.377 179.317 176.870 0.118 0.000 1.075 104 L CA 2.891 57.824 54.840 0.154 0.000 0.752 104 L CB -0.971 41.165 42.059 0.128 0.000 0.891 104 L HN 0.478 nan 8.230 nan 0.000 0.432 105 Q N -0.686 119.178 119.800 0.107 0.000 2.046 105 Q HA -0.184 4.155 4.340 -0.003 0.000 0.200 105 Q C 2.129 178.179 176.000 0.084 0.000 0.975 105 Q CA 2.149 58.005 55.803 0.089 0.000 0.836 105 Q CB -0.751 28.040 28.738 0.088 0.000 0.896 105 Q HN 0.535 nan 8.270 nan 0.000 0.428 106 L N 0.745 122.012 121.223 0.072 0.000 1.989 106 L HA -0.187 4.151 4.340 -0.003 0.000 0.211 106 L C 1.918 178.831 176.870 0.072 0.000 1.071 106 L CA 2.091 56.958 54.840 0.045 0.000 0.749 106 L CB -0.849 41.162 42.059 -0.080 0.000 0.890 106 L HN 0.197 nan 8.230 nan 0.000 0.431 107 E N 0.343 120.605 120.200 0.103 0.000 2.038 107 E HA -0.255 4.093 4.350 -0.003 0.000 0.195 107 E C 2.179 178.841 176.600 0.103 0.000 1.000 107 E CA 1.618 58.095 56.400 0.129 0.000 0.803 107 E CB -0.383 29.414 29.700 0.163 0.000 0.750 107 E HN 0.578 nan 8.360 nan 0.000 0.448 108 K N 0.646 121.100 120.400 0.090 0.000 2.218 108 K HA -0.163 4.155 4.320 -0.003 0.000 0.205 108 K C 1.903 178.545 176.600 0.068 0.000 1.046 108 K CA 1.170 57.501 56.287 0.072 0.000 0.933 108 K CB -0.110 32.429 32.500 0.065 0.000 0.728 108 K HN 0.003 nan 8.250 nan 0.000 0.454 109 N N 0.258 119.003 118.700 0.076 0.000 2.109 109 N HA -0.096 4.642 4.740 -0.003 0.000 0.188 109 N C 1.713 177.268 175.510 0.076 0.000 1.034 109 N CA 0.785 53.879 53.050 0.073 0.000 0.846 109 N CB -0.267 38.271 38.487 0.084 0.000 1.010 109 N HN -0.112 nan 8.380 nan 0.000 0.425 110 V N 1.382 121.352 119.914 0.093 0.000 2.392 110 V HA -0.219 3.899 4.120 -0.003 0.000 0.249 110 V C 2.083 178.227 176.094 0.082 0.000 1.059 110 V CA 1.620 63.980 62.300 0.100 0.000 1.051 110 V CB -0.703 31.199 31.823 0.132 0.000 0.658 110 V HN 0.387 nan 8.190 nan 0.000 0.455 111 N N 0.168 118.916 118.700 0.081 0.000 2.120 111 N HA -0.222 4.516 4.740 -0.003 0.000 0.188 111 N C 1.854 177.395 175.510 0.051 0.000 1.024 111 N CA 1.706 54.797 53.050 0.067 0.000 0.852 111 N CB -0.261 38.263 38.487 0.063 0.000 1.003 111 N HN 0.425 nan 8.380 nan 0.000 0.424 112 Q N 0.135 119.965 119.800 0.049 0.000 2.096 112 Q HA -0.065 4.273 4.340 -0.003 0.000 0.204 112 Q C 2.083 178.105 176.000 0.036 0.000 0.982 112 Q CA 1.838 57.664 55.803 0.039 0.000 0.850 112 Q CB -0.964 27.797 28.738 0.038 0.000 0.901 112 Q HN 0.362 nan 8.270 nan 0.000 0.422 113 S N -1.245 114.478 115.700 0.037 0.000 2.402 113 S HA -0.030 4.438 4.470 -0.003 0.000 0.229 113 S C 1.734 176.346 174.600 0.020 0.000 1.021 113 S CA 0.915 59.131 58.200 0.027 0.000 0.974 113 S CB -0.165 63.053 63.200 0.030 0.000 0.800 113 S HN 0.480 nan 8.310 nan 0.000 0.484 114 L N 0.730 121.968 121.223 0.024 0.000 2.156 114 L HA 0.048 4.386 4.340 -0.003 0.000 0.208 114 L C 2.301 179.204 176.870 0.055 0.000 1.095 114 L CA 0.727 55.576 54.840 0.015 0.000 0.770 114 L CB -0.405 41.665 42.059 0.020 0.000 0.914 114 L HN 0.316 nan 8.230 nan 0.000 0.439 115 L N -0.541 120.715 121.223 0.055 0.000 2.093 115 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 115 L C 2.443 179.366 176.870 0.088 0.000 1.085 115 L CA 1.165 56.048 54.840 0.071 0.000 0.755 115 L CB -0.392 41.691 42.059 0.040 0.000 0.904 115 L HN 0.277 nan 8.230 nan 0.000 0.435 116 E N 0.031 120.263 120.200 0.054 0.000 2.072 116 E HA -0.250 4.098 4.350 -0.003 0.000 0.191 116 E C 2.075 178.695 176.600 0.033 0.000 0.985 116 E CA 1.024 57.447 56.400 0.038 0.000 0.801 116 E CB -0.098 29.613 29.700 0.020 0.000 0.750 116 E HN 0.219 nan 8.360 nan 0.000 0.452 117 L N 0.520 121.761 121.223 0.030 0.000 2.046 117 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 117 L C 2.228 179.111 176.870 0.022 0.000 1.077 117 L CA 2.101 56.947 54.840 0.011 0.000 0.747 117 L CB -0.603 41.453 42.059 -0.004 0.000 0.896 117 L HN 0.161 nan 8.230 nan 0.000 0.432 118 H N -0.391 118.677 119.070 -0.003 0.000 2.353 118 H HA -0.192 4.362 4.556 -0.003 0.000 0.300 118 H C 2.348 177.681 175.328 0.007 0.000 1.090 118 H CA 2.298 58.350 56.048 0.007 0.000 1.327 118 H CB 0.033 29.803 29.762 0.013 0.000 1.383 118 H HN 0.348 nan 8.280 nan 0.000 0.508 119 K N -0.207 120.239 120.400 0.077 0.000 2.148 119 K HA -0.114 4.204 4.320 -0.003 0.000 0.204 119 K C 2.082 178.657 176.600 -0.042 0.000 1.050 119 K CA 1.094 57.398 56.287 0.029 0.000 0.942 119 K CB -0.120 32.418 32.500 0.063 0.000 0.724 119 K HN 0.307 nan 8.250 nan 0.000 0.446 120 L N 0.960 122.158 121.223 -0.042 0.000 2.027 120 L HA -0.037 4.301 4.340 -0.003 0.000 0.206 120 L C 2.134 178.955 176.870 -0.081 0.000 1.074 120 L CA 2.116 56.924 54.840 -0.053 0.000 0.745 120 L CB -0.879 41.152 42.059 -0.047 0.000 0.898 120 L HN 0.142 nan 8.230 nan 0.000 0.433 121 A N -1.436 121.316 122.820 -0.114 0.000 1.972 121 A HA -0.163 4.155 4.320 -0.003 0.000 0.219 121 A C 2.213 179.708 177.584 -0.148 0.000 1.169 121 A CA 2.112 54.073 52.037 -0.126 0.000 0.635 121 A CB -1.151 17.758 19.000 -0.150 0.000 0.810 121 A HN 0.555 nan 8.150 nan 0.000 0.446 122 T N 0.114 114.549 114.554 -0.199 0.000 2.701 122 T HA -0.109 4.239 4.350 -0.003 0.000 0.263 122 T C 1.514 176.174 174.700 -0.067 0.000 1.040 122 T CA 1.385 63.399 62.100 -0.143 0.000 1.147 122 T CB -0.377 68.424 68.868 -0.113 0.000 0.865 122 T HN 0.454 nan 8.240 nan 0.000 0.426 123 D N 0.966 121.334 120.400 -0.054 0.000 2.218 123 D HA -0.050 4.588 4.640 -0.003 0.000 0.204 123 D C 1.607 177.886 176.300 -0.035 0.000 0.976 123 D CA 0.887 54.867 54.000 -0.034 0.000 0.853 123 D CB -0.017 40.766 40.800 -0.029 0.000 0.939 123 D HN 0.196 nan 8.370 nan 0.000 0.481 124 K N 1.099 121.472 120.400 -0.045 0.000 2.520 124 K HA 0.076 4.394 4.320 -0.003 0.000 0.205 124 K C -0.087 176.499 176.600 -0.023 0.000 1.035 124 K CA -0.278 55.986 56.287 -0.039 0.000 1.188 124 K CB -0.406 32.061 32.500 -0.055 0.000 0.894 124 K HN 0.181 nan 8.250 nan 0.000 0.497 125 N N 2.638 121.325 118.700 -0.022 0.000 2.698 125 N HA -0.218 4.520 4.740 -0.003 0.000 0.258 125 N C -0.618 174.897 175.510 0.009 0.000 0.978 125 N CA 0.614 53.659 53.050 -0.008 0.000 0.777 125 N CB -0.447 38.041 38.487 0.000 0.000 0.907 125 N HN 0.257 nan 8.380 nan 0.000 0.543 126 D N 0.385 120.787 120.400 0.004 0.000 2.540 126 D HA 0.161 4.799 4.640 -0.003 0.000 0.251 126 D C -0.996 175.329 176.300 0.041 0.000 1.159 126 D CA -2.127 51.901 54.000 0.046 0.000 0.974 126 D CB 0.874 41.711 40.800 0.061 0.000 0.996 126 D HN 0.207 nan 8.370 nan 0.000 0.512 127 P HA -0.222 nan 4.420 nan 0.000 0.215 127 P C 1.361 178.713 177.300 0.087 0.000 1.153 127 P CA 1.192 64.327 63.100 0.059 0.000 0.853 127 P CB 0.314 32.053 31.700 0.065 0.000 0.788 128 H N 0.182 119.276 119.070 0.039 0.000 2.319 128 H HA -0.125 4.429 4.556 -0.003 0.000 0.299 128 H C 1.946 177.317 175.328 0.072 0.000 1.092 128 H CA 1.549 57.625 56.048 0.047 0.000 1.302 128 H CB -0.891 28.879 29.762 0.014 0.000 1.373 128 H HN -0.065 nan 8.280 nan 0.000 0.497 129 L N -0.109 121.098 121.223 -0.028 0.000 2.083 129 L HA -0.123 4.215 4.340 -0.003 0.000 0.209 129 L C 2.329 179.198 176.870 -0.001 0.000 1.083 129 L CA 1.529 56.342 54.840 -0.045 0.000 0.752 129 L CB -1.100 41.000 42.059 0.068 0.000 0.899 129 L HN 0.504 nan 8.230 nan 0.000 0.433 130 C N -0.308 118.983 119.300 -0.016 0.000 2.432 130 C HA -0.165 4.293 4.460 -0.003 0.000 0.277 130 C C 2.513 177.595 174.990 0.153 0.000 1.249 130 C CA 1.125 60.153 59.018 0.016 0.000 1.725 130 C CB -1.043 26.669 27.740 -0.048 0.000 2.028 130 C HN 0.680 nan 8.230 nan 0.000 0.477 131 D N -0.508 119.937 120.400 0.075 0.000 2.144 131 D HA -0.153 4.485 4.640 -0.003 0.000 0.199 131 D C 1.840 178.161 176.300 0.035 0.000 0.984 131 D CA 0.947 54.985 54.000 0.063 0.000 0.834 131 D CB -0.296 40.530 40.800 0.043 0.000 0.955 131 D HN 0.472 nan 8.370 nan 0.000 0.465 132 F N 0.591 120.420 119.950 -0.200 0.000 2.134 132 F HA -0.026 4.499 4.527 -0.003 0.000 0.299 132 F C 1.969 177.734 175.800 -0.058 0.000 1.097 132 F CA 1.270 59.105 58.000 -0.275 0.000 1.264 132 F CB -0.116 38.658 39.000 -0.377 0.000 1.001 132 F HN -0.012 nan 8.300 nan 0.000 0.479 133 I N -0.076 120.600 120.570 0.176 0.000 2.353 133 I HA -0.219 3.950 4.170 -0.003 0.000 0.248 133 I C 2.172 178.380 176.117 0.152 0.000 1.119 133 I CA 1.233 62.645 61.300 0.187 0.000 1.417 133 I CB -0.563 37.554 38.000 0.196 0.000 1.078 133 I HN 0.184 nan 8.210 nan 0.000 0.421 134 E N 0.586 120.860 120.200 0.124 0.000 2.017 134 E HA -0.179 4.169 4.350 -0.003 0.000 0.193 134 E C 2.174 178.799 176.600 0.042 0.000 0.997 134 E CA 1.958 58.391 56.400 0.055 0.000 0.804 134 E CB -0.199 29.534 29.700 0.055 0.000 0.757 134 E HN 0.412 nan 8.360 nan 0.000 0.448 135 T N 0.053 114.638 114.554 0.052 0.000 2.777 135 T HA -0.099 4.249 4.350 -0.003 0.000 0.266 135 T C 1.453 176.197 174.700 0.074 0.000 1.040 135 T CA 1.348 63.492 62.100 0.075 0.000 1.141 135 T CB -0.170 68.779 68.868 0.135 0.000 0.868 135 T HN 0.179 nan 8.240 nan 0.000 0.444 136 H N -1.037 117.871 119.070 -0.269 0.000 2.520 136 H HA 0.258 4.813 4.556 -0.003 0.000 0.279 136 H C 1.050 176.037 175.328 -0.569 0.000 0.990 136 H CA 0.341 56.116 56.048 -0.455 0.000 1.288 136 H CB 0.086 29.395 29.762 -0.754 0.000 1.446 136 H HN 0.425 nan 8.280 nan 0.000 0.538 137 Y N -1.117 119.119 120.300 -0.107 0.000 2.701 137 Y HA 0.173 4.721 4.550 -0.003 0.000 0.275 137 Y C 2.077 177.929 175.900 -0.081 0.000 1.133 137 Y CA -0.195 57.825 58.100 -0.133 0.000 1.241 137 Y CB -0.090 38.300 38.460 -0.117 0.000 1.389 137 Y HN -0.076 nan 8.280 nan 0.000 0.486 138 L N 1.155 122.439 121.223 0.101 0.000 1.944 138 L HA -0.307 4.031 4.340 -0.003 0.000 0.218 138 L C 1.968 178.842 176.870 0.006 0.000 1.075 138 L CA 2.488 57.348 54.840 0.034 0.000 0.767 138 L CB -0.995 41.057 42.059 -0.012 0.000 0.890 138 L HN 0.449 nan 8.230 nan 0.000 0.434 139 N N -0.537 118.157 118.700 -0.011 0.000 2.272 139 N HA -0.236 4.503 4.740 -0.003 0.000 0.185 139 N C 2.073 177.571 175.510 -0.020 0.000 1.014 139 N CA 1.225 54.264 53.050 -0.018 0.000 0.870 139 N CB -0.603 37.868 38.487 -0.025 0.000 0.975 139 N HN 0.417 nan 8.380 nan 0.000 0.433 140 C N 1.232 120.511 119.300 -0.034 0.000 2.446 140 C HA -0.030 4.428 4.460 -0.003 0.000 0.277 140 C C 2.882 177.873 174.990 0.002 0.000 1.275 140 C CA 0.776 59.770 59.018 -0.040 0.000 1.727 140 C CB -0.833 26.839 27.740 -0.113 0.000 2.010 140 C HN 0.412 nan 8.230 nan 0.000 0.486 141 Q N 0.441 120.251 119.800 0.018 0.000 2.079 141 Q HA -0.093 4.245 4.340 -0.003 0.000 0.200 141 Q C 2.459 178.483 176.000 0.040 0.000 0.974 141 Q CA 1.622 57.455 55.803 0.049 0.000 0.840 141 Q CB -0.884 27.892 28.738 0.063 0.000 0.898 141 Q HN 0.649 nan 8.270 nan 0.000 0.430 142 V N 0.427 120.354 119.914 0.022 0.000 2.392 142 V HA -0.317 3.801 4.120 -0.003 0.000 0.249 142 V C 2.487 178.588 176.094 0.012 0.000 1.059 142 V CA 1.643 63.951 62.300 0.014 0.000 1.051 142 V CB -0.682 31.142 31.823 0.002 0.000 0.658 142 V HN 0.364 nan 8.190 nan 0.000 0.455 143 C N -0.168 119.137 119.300 0.009 0.000 2.453 143 C HA -0.013 4.446 4.460 -0.003 0.000 0.277 143 C C 3.083 178.083 174.990 0.017 0.000 1.262 143 C CA 0.692 59.712 59.018 0.005 0.000 1.718 143 C CB -1.233 26.507 27.740 -0.001 0.000 2.031 143 C HN 0.638 nan 8.230 nan 0.000 0.480 144 A N 0.368 123.211 122.820 0.040 0.000 1.902 144 A HA -0.120 4.198 4.320 -0.003 0.000 0.217 144 A C 2.003 179.629 177.584 0.070 0.000 1.181 144 A CA 1.572 53.650 52.037 0.068 0.000 0.623 144 A CB -0.609 18.451 19.000 0.099 0.000 0.818 144 A HN 0.593 nan 8.150 nan 0.000 0.443 145 I N -0.677 119.930 120.570 0.062 0.000 2.226 145 I HA -0.261 3.907 4.170 -0.003 0.000 0.245 145 I C 2.538 178.668 176.117 0.022 0.000 1.100 145 I CA 1.888 63.222 61.300 0.057 0.000 1.374 145 I CB -0.148 37.883 38.000 0.051 0.000 1.057 145 I HN 0.294 nan 8.210 nan 0.000 0.413 146 K N 0.656 121.057 120.400 0.000 0.000 2.026 146 K HA -0.165 4.153 4.320 -0.003 0.000 0.208 146 K C 2.181 178.730 176.600 -0.085 0.000 1.048 146 K CA 1.745 58.014 56.287 -0.030 0.000 0.929 146 K CB -0.752 31.732 32.500 -0.027 0.000 0.713 146 K HN 0.280 nan 8.250 nan 0.000 0.439 147 C N 0.332 119.574 119.300 -0.097 0.000 2.413 147 C HA -0.058 4.400 4.460 -0.003 0.000 0.276 147 C C 2.518 177.246 174.990 -0.436 0.000 1.236 147 C CA 0.852 59.721 59.018 -0.249 0.000 1.735 147 C CB -0.983 26.700 27.740 -0.095 0.000 2.031 147 C HN 0.519 nan 8.230 nan 0.000 0.474 148 L N 0.286 121.441 121.223 -0.113 0.000 2.046 148 L HA -0.041 4.297 4.340 -0.003 0.000 0.208 148 L C 2.805 179.666 176.870 -0.014 0.000 1.077 148 L CA 1.729 56.583 54.840 0.022 0.000 0.747 148 L CB -1.156 41.000 42.059 0.161 0.000 0.896 148 L HN 0.510 nan 8.230 nan 0.000 0.432 149 G N -0.233 108.551 108.800 -0.026 0.000 2.440 149 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.218 149 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.218 149 G C 1.128 176.009 174.900 -0.032 0.000 1.154 149 G CA 1.052 46.147 45.100 -0.010 0.000 0.767 149 G HN 0.310 nan 8.290 nan 0.000 0.552 150 D N 0.095 120.432 120.400 -0.105 0.000 2.117 150 D HA -0.072 4.566 4.640 -0.003 0.000 0.197 150 D C 2.254 178.562 176.300 0.013 0.000 0.987 150 D CA 0.894 54.844 54.000 -0.083 0.000 0.829 150 D CB -0.425 40.284 40.800 -0.151 0.000 0.961 150 D HN 0.318 nan 8.370 nan 0.000 0.460 151 H N 0.259 119.364 119.070 0.057 0.000 2.353 151 H HA -0.034 4.520 4.556 -0.003 0.000 0.300 151 H C 2.435 177.697 175.328 -0.111 0.000 1.090 151 H CA 0.552 56.638 56.048 0.063 0.000 1.327 151 H CB -0.647 29.139 29.762 0.040 0.000 1.383 151 H HN 0.034 nan 8.280 nan 0.000 0.508 152 V N 0.588 120.540 119.914 0.064 0.000 2.295 152 V HA -0.239 3.880 4.120 -0.003 0.000 0.246 152 V C 2.487 178.580 176.094 -0.002 0.000 1.049 152 V CA 2.180 64.490 62.300 0.016 0.000 1.024 152 V CB -0.875 30.979 31.823 0.051 0.000 0.648 152 V HN 0.436 nan 8.190 nan 0.000 0.447 153 T N 0.346 114.911 114.554 0.019 0.000 2.652 153 T HA -0.212 4.136 4.350 -0.003 0.000 0.267 153 T C 1.891 176.606 174.700 0.025 0.000 1.039 153 T CA 1.839 63.952 62.100 0.021 0.000 1.153 153 T CB -0.437 68.446 68.868 0.024 0.000 0.863 153 T HN 0.445 nan 8.240 nan 0.000 0.428 154 N N 1.068 119.800 118.700 0.054 0.000 2.104 154 N HA -0.026 4.712 4.740 -0.003 0.000 0.190 154 N C 1.974 177.495 175.510 0.017 0.000 1.024 154 N CA 1.000 54.105 53.050 0.093 0.000 0.853 154 N CB -0.438 38.210 38.487 0.267 0.000 1.008 154 N HN 0.344 nan 8.380 nan 0.000 0.424 155 L N 0.980 122.118 121.223 -0.142 0.000 2.046 155 L HA -0.135 4.204 4.340 -0.003 0.000 0.208 155 L C 2.581 179.420 176.870 -0.051 0.000 1.077 155 L CA 1.098 55.822 54.840 -0.193 0.000 0.747 155 L CB -0.247 41.623 42.059 -0.315 0.000 0.896 155 L HN 0.122 nan 8.230 nan 0.000 0.432 156 R N 0.022 120.508 120.500 -0.024 0.000 2.081 156 R HA -0.152 4.186 4.340 -0.003 0.000 0.235 156 R C 2.288 178.598 176.300 0.016 0.000 1.131 156 R CA 1.288 57.391 56.100 0.004 0.000 0.960 156 R CB -0.141 30.165 30.300 0.010 0.000 0.856 156 R HN 0.323 nan 8.270 nan 0.000 0.436 157 K N 0.027 120.441 120.400 0.022 0.000 2.217 157 K HA -0.035 4.284 4.320 -0.003 0.000 0.202 157 K C 1.971 178.594 176.600 0.039 0.000 1.051 157 K CA 1.123 57.428 56.287 0.030 0.000 0.952 157 K CB 0.042 32.562 32.500 0.034 0.000 0.736 157 K HN 0.169 nan 8.250 nan 0.000 0.453 158 M N -0.890 118.739 119.600 0.049 0.000 2.394 158 M HA -0.013 4.465 4.480 -0.003 0.000 0.264 158 M C 1.119 177.453 176.300 0.057 0.000 1.073 158 M CA 1.322 56.661 55.300 0.066 0.000 1.111 158 M CB 0.443 33.104 32.600 0.101 0.000 1.401 158 M HN 0.463 nan 8.290 nan 0.000 0.448 159 G N -0.267 108.558 108.800 0.043 0.000 2.227 159 G HA2 -0.046 3.912 3.960 -0.003 0.000 0.168 159 G HA3 -0.046 3.912 3.960 -0.003 0.000 0.168 159 G C 0.115 175.037 174.900 0.037 0.000 1.006 159 G CA -0.239 44.884 45.100 0.039 0.000 0.684 159 G HN 0.631 nan 8.290 nan 0.000 0.489 160 A N 0.906 123.746 122.820 0.033 0.000 2.366 160 A HA 0.718 5.036 4.320 -0.003 0.000 0.249 160 A C -0.164 177.436 177.584 0.026 0.000 1.084 160 A CA -0.292 51.763 52.037 0.030 0.000 0.794 160 A CB 0.657 19.665 19.000 0.013 0.000 1.034 160 A HN 0.112 nan 8.150 nan 0.000 0.491 161 P HA -0.043 nan 4.420 nan 0.000 0.240 161 P C 0.715 178.037 177.300 0.038 0.000 1.190 161 P CA 0.691 63.814 63.100 0.039 0.000 0.781 161 P CB 0.241 31.968 31.700 0.044 0.000 0.931 162 E N 0.312 120.532 120.200 0.032 0.000 2.209 162 E HA -0.086 4.262 4.350 -0.003 0.000 0.196 162 E C 0.734 177.353 176.600 0.033 0.000 0.993 162 E CA 0.657 57.074 56.400 0.029 0.000 0.819 162 E CB -0.783 28.932 29.700 0.024 0.000 0.745 162 E HN 0.095 nan 8.360 nan 0.000 0.477 163 S N 0.209 115.933 115.700 0.040 0.000 2.452 163 S HA 0.426 4.894 4.470 -0.003 0.000 0.284 163 S C 0.932 175.569 174.600 0.062 0.000 1.171 163 S CA -0.102 58.127 58.200 0.048 0.000 1.064 163 S CB 1.252 64.485 63.200 0.055 0.000 0.967 163 S HN 0.257 nan 8.310 nan 0.000 0.484 164 G N 4.122 112.954 108.800 0.055 0.000 2.403 164 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.216 164 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.216 164 G C 1.191 176.153 174.900 0.104 0.000 1.154 164 G CA 0.486 45.626 45.100 0.066 0.000 0.784 164 G HN 0.665 nan 8.290 nan 0.000 0.538 165 L N 1.375 122.649 121.223 0.085 0.000 2.191 165 L HA 0.186 4.524 4.340 -0.003 0.000 0.212 165 L C 2.852 179.840 176.870 0.197 0.000 1.103 165 L CA 1.783 56.696 54.840 0.121 0.000 0.769 165 L CB -0.444 41.660 42.059 0.075 0.000 0.908 165 L HN 0.215 nan 8.230 nan 0.000 0.438 166 A N -0.820 122.096 122.820 0.159 0.000 1.872 166 A HA -0.139 4.180 4.320 -0.003 0.000 0.214 166 A C 2.146 179.869 177.584 0.231 0.000 1.187 166 A CA 1.482 53.623 52.037 0.173 0.000 0.614 166 A CB -0.474 18.595 19.000 0.114 0.000 0.826 166 A HN 0.570 nan 8.150 nan 0.000 0.442 167 E N -1.716 118.609 120.200 0.208 0.000 2.274 167 E HA -0.145 4.204 4.350 -0.003 0.000 0.194 167 E C 1.733 178.533 176.600 0.334 0.000 0.996 167 E CA 1.023 57.572 56.400 0.249 0.000 0.840 167 E CB -0.223 29.537 29.700 0.100 0.000 0.772 167 E HN 0.806 nan 8.360 nan 0.000 0.491 168 Y N 1.631 122.028 120.300 0.163 0.000 2.133 168 Y HA -0.152 4.396 4.550 -0.003 0.000 0.287 168 Y C 2.009 177.988 175.900 0.131 0.000 1.134 168 Y CA 1.336 59.515 58.100 0.131 0.000 1.133 168 Y CB -0.226 38.282 38.460 0.079 0.000 0.987 168 Y HN -0.102 nan 8.280 nan 0.000 0.502 169 L N -1.054 120.313 121.223 0.239 0.000 2.083 169 L HA -0.198 4.140 4.340 -0.003 0.000 0.209 169 L C 2.336 179.284 176.870 0.130 0.000 1.083 169 L CA 1.507 56.444 54.840 0.161 0.000 0.752 169 L CB -0.744 41.512 42.059 0.328 0.000 0.899 169 L HN 0.296 nan 8.230 nan 0.000 0.433 170 F N 1.451 121.444 119.950 0.072 0.000 2.102 170 F HA -0.278 4.248 4.527 -0.002 0.000 0.298 170 F C 2.249 177.982 175.800 -0.111 0.000 1.105 170 F CA 2.037 60.048 58.000 0.018 0.000 1.239 170 F CB -0.233 38.813 39.000 0.078 0.000 0.991 170 F HN 0.158 nan 8.300 nan 0.000 0.474 171 D N -0.181 120.306 120.400 0.144 0.000 2.158 171 D HA -0.222 4.416 4.640 -0.003 0.000 0.197 171 D C 2.045 178.148 176.300 -0.327 0.000 0.995 171 D CA 1.579 55.545 54.000 -0.056 0.000 0.846 171 D CB 0.040 40.926 40.800 0.143 0.000 0.941 171 D HN 0.125 nan 8.370 nan 0.000 0.456 172 K N -0.476 119.685 120.400 -0.398 0.000 1.995 172 K HA -0.058 4.260 4.320 -0.003 0.000 0.207 172 K C 2.333 178.647 176.600 -0.476 0.000 1.041 172 K CA 1.001 56.990 56.287 -0.496 0.000 0.942 172 K CB -0.775 31.319 32.500 -0.677 0.000 0.731 172 K HN 0.432 nan 8.250 nan 0.000 0.439 173 H N 0.386 119.286 119.070 -0.284 0.000 2.357 173 H HA -0.006 4.548 4.556 -0.003 0.000 0.301 173 H C 1.841 176.944 175.328 -0.375 0.000 1.082 173 H CA 1.497 57.384 56.048 -0.269 0.000 1.342 173 H CB 0.079 29.729 29.762 -0.187 0.000 1.389 173 H HN 0.186 nan 8.280 nan 0.000 0.511 174 T N 0.590 114.834 114.554 -0.516 0.000 3.004 174 T HA 0.138 4.486 4.350 -0.003 0.000 0.243 174 T C 2.134 176.412 174.700 -0.703 0.000 1.020 174 T CA 0.077 61.758 62.100 -0.698 0.000 1.145 174 T CB 0.141 68.266 68.868 -1.239 0.000 0.876 174 T HN 0.109 nan 8.240 nan 0.000 0.449 175 L N 0.884 121.607 121.223 -0.834 0.000 2.591 175 L HA 0.335 4.673 4.340 -0.003 0.000 0.228 175 L C 1.310 177.921 176.870 -0.432 0.000 1.133 175 L CA -0.321 54.105 54.840 -0.690 0.000 0.880 175 L CB -0.224 41.317 42.059 -0.864 0.000 1.033 175 L HN 0.190 nan 8.230 nan 0.000 0.450 176 G N 0.000 108.575 108.800 -0.374 0.000 5.446 176 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 176 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 176 G CA 0.000 44.936 45.100 -0.273 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925