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 1hwg_1_A DATA FIRST_RESID 1 DATA SEQUENCE FPTIPLSRLF DNAMLRAHRL HQLAFDTYQE FEEAYIPKEQ KYSFLQNPQT DATA SEQUENCE SLcFSESIPT PSNREETQQK SNLELLRISL LLIQSWLEPV QFLRSVFANS DATA SEQUENCE LVYGASDSNV YDLLKDLEEG IQTLMGRLED GSPRTGQIFK QTYSKFDXXX DATA SEQUENCE XXXDALLKNY GLLYcFRKDM DKVETFLRIV QcRSVEGScG 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.801 175.800 0.002 0.000 0.967 1 F CA 0.000 58.001 58.000 0.002 0.000 1.383 1 F CB 0.000 39.001 39.000 0.001 0.000 1.145 2 P HA 0.496 nan 4.420 nan 0.000 0.286 2 P C -1.232 176.112 177.300 0.073 0.000 1.261 2 P CA -0.375 62.750 63.100 0.042 0.000 0.821 2 P CB 1.609 33.350 31.700 0.069 0.000 1.013 3 T N 0.575 115.126 114.554 -0.006 0.000 2.794 3 T HA 0.400 4.750 4.350 -0.001 0.000 0.280 3 T C 0.566 175.284 174.700 0.029 0.000 0.987 3 T CA -0.929 61.184 62.100 0.022 0.000 0.993 3 T CB 0.745 69.593 68.868 -0.034 0.000 0.939 3 T HN 0.206 nan 8.240 nan 0.000 0.449 4 I N 4.657 125.252 120.570 0.043 0.000 2.598 4 I HA 0.192 4.362 4.170 -0.001 0.000 0.284 4 I C -1.657 174.474 176.117 0.023 0.000 1.140 4 I CA -3.066 58.253 61.300 0.031 0.000 1.420 4 I CB -0.751 37.264 38.000 0.025 0.000 1.387 4 I HN 0.470 nan 8.210 nan 0.000 0.553 5 P HA -0.007 nan 4.420 nan 0.000 0.268 5 P C 0.909 178.235 177.300 0.043 0.000 1.205 5 P CA -0.465 62.653 63.100 0.029 0.000 0.771 5 P CB 1.188 32.906 31.700 0.029 0.000 0.858 6 L N 3.506 124.764 121.223 0.058 0.000 2.129 6 L HA -0.246 4.094 4.340 -0.001 0.000 0.212 6 L C 2.308 179.278 176.870 0.167 0.000 1.087 6 L CA 2.461 57.358 54.840 0.094 0.000 0.757 6 L CB -1.287 40.852 42.059 0.135 0.000 0.896 6 L HN 0.431 nan 8.230 nan 0.000 0.434 7 S N -0.796 114.987 115.700 0.138 0.000 2.356 7 S HA -0.208 4.262 4.470 -0.001 0.000 0.223 7 S C 2.071 176.747 174.600 0.127 0.000 1.032 7 S CA 1.148 59.435 58.200 0.145 0.000 1.005 7 S CB -0.649 62.599 63.200 0.080 0.000 0.867 7 S HN 0.512 nan 8.310 nan 0.000 0.449 8 R N 0.179 120.725 120.500 0.077 0.000 2.148 8 R HA 0.135 4.475 4.340 -0.001 0.000 0.223 8 R C 2.037 178.364 176.300 0.045 0.000 1.088 8 R CA 0.606 56.739 56.100 0.055 0.000 0.985 8 R CB -0.518 29.803 30.300 0.035 0.000 0.880 8 R HN 0.281 nan 8.270 nan 0.000 0.451 9 L N -0.164 121.074 121.223 0.026 0.000 1.976 9 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 9 L C 1.971 178.807 176.870 -0.057 0.000 1.071 9 L CA 1.756 56.567 54.840 -0.049 0.000 0.746 9 L CB -0.802 41.188 42.059 -0.115 0.000 0.890 9 L HN -0.003 nan 8.230 nan 0.000 0.432 10 F N 0.346 120.304 119.950 0.014 0.000 2.120 10 F HA -0.273 4.253 4.527 -0.001 0.000 0.300 10 F C 2.329 178.135 175.800 0.010 0.000 1.095 10 F CA 1.847 59.856 58.000 0.014 0.000 1.249 10 F CB -0.688 38.319 39.000 0.012 0.000 0.995 10 F HN 0.219 nan 8.300 nan 0.000 0.480 11 D N -0.489 120.029 120.400 0.197 0.000 2.117 11 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 11 D C 1.996 178.340 176.300 0.074 0.000 0.987 11 D CA 1.166 55.233 54.000 0.111 0.000 0.829 11 D CB -0.310 40.534 40.800 0.073 0.000 0.961 11 D HN 0.135 nan 8.370 nan 0.000 0.460 12 N N 0.211 118.943 118.700 0.053 0.000 2.142 12 N HA -0.075 4.665 4.740 -0.001 0.000 0.186 12 N C 1.682 177.211 175.510 0.031 0.000 1.023 12 N CA 1.122 54.191 53.050 0.031 0.000 0.852 12 N CB -0.425 38.070 38.487 0.013 0.000 0.998 12 N HN 0.134 nan 8.380 nan 0.000 0.424 13 A N 1.602 124.438 122.820 0.027 0.000 1.865 13 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 13 A C 2.156 179.779 177.584 0.065 0.000 1.191 13 A CA 1.486 53.537 52.037 0.024 0.000 0.623 13 A CB -0.415 18.581 19.000 -0.007 0.000 0.826 13 A HN 0.104 nan 8.150 nan 0.000 0.444 14 M N -1.169 118.493 119.600 0.104 0.000 2.279 14 M HA -0.045 4.435 4.480 -0.001 0.000 0.264 14 M C 1.884 178.240 176.300 0.094 0.000 1.062 14 M CA 1.025 56.387 55.300 0.104 0.000 1.099 14 M CB -1.289 31.371 32.600 0.099 0.000 1.394 14 M HN 0.310 nan 8.290 nan 0.000 0.426 15 L N -0.360 120.907 121.223 0.073 0.000 2.109 15 L HA -0.102 4.238 4.340 -0.001 0.000 0.207 15 L C 2.596 179.515 176.870 0.081 0.000 1.086 15 L CA 1.409 56.296 54.840 0.079 0.000 0.760 15 L CB -0.671 41.419 42.059 0.052 0.000 0.910 15 L HN 0.171 nan 8.230 nan 0.000 0.437 16 R N -0.558 119.971 120.500 0.048 0.000 2.062 16 R HA 0.050 4.390 4.340 -0.001 0.000 0.229 16 R C 2.224 178.527 176.300 0.006 0.000 1.128 16 R CA 1.330 57.440 56.100 0.018 0.000 0.960 16 R CB -1.179 29.121 30.300 -0.000 0.000 0.855 16 R HN 0.338 nan 8.270 nan 0.000 0.432 17 A N 0.605 123.438 122.820 0.022 0.000 1.883 17 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 17 A C 2.130 179.720 177.584 0.010 0.000 1.186 17 A CA 2.051 54.089 52.037 0.002 0.000 0.624 17 A CB -0.833 18.184 19.000 0.030 0.000 0.822 17 A HN 0.497 nan 8.150 nan 0.000 0.444 18 H N -0.400 118.663 119.070 -0.011 0.000 2.321 18 H HA -0.147 4.409 4.556 -0.001 0.000 0.300 18 H C 2.200 177.511 175.328 -0.028 0.000 1.087 18 H CA 2.235 58.272 56.048 -0.018 0.000 1.319 18 H CB -0.107 29.636 29.762 -0.032 0.000 1.379 18 H HN 0.362 nan 8.280 nan 0.000 0.501 19 R N 0.467 120.886 120.500 -0.135 0.000 2.081 19 R HA -0.057 4.282 4.340 -0.001 0.000 0.235 19 R C 2.374 178.569 176.300 -0.175 0.000 1.131 19 R CA 1.693 57.698 56.100 -0.159 0.000 0.960 19 R CB -0.860 29.421 30.300 -0.032 0.000 0.856 19 R HN 0.497 nan 8.270 nan 0.000 0.436 20 L N -0.548 120.589 121.223 -0.143 0.000 2.017 20 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 20 L C 2.542 179.266 176.870 -0.243 0.000 1.073 20 L CA 1.689 56.426 54.840 -0.172 0.000 0.745 20 L CB -0.713 41.241 42.059 -0.175 0.000 0.894 20 L HN 0.386 nan 8.230 nan 0.000 0.432 21 H N 0.157 119.009 119.070 -0.363 0.000 2.321 21 H HA -0.215 4.340 4.556 -0.001 0.000 0.300 21 H C 2.152 177.304 175.328 -0.292 0.000 1.087 21 H CA 1.915 57.740 56.048 -0.372 0.000 1.319 21 H CB -0.097 29.477 29.762 -0.313 0.000 1.379 21 H HN 0.306 nan 8.280 nan 0.000 0.501 22 Q N -0.176 119.447 119.800 -0.295 0.000 2.084 22 Q HA -0.125 4.215 4.340 -0.001 0.000 0.202 22 Q C 2.171 178.149 176.000 -0.037 0.000 0.978 22 Q CA 1.314 56.962 55.803 -0.259 0.000 0.844 22 Q CB -0.175 28.326 28.738 -0.394 0.000 0.898 22 Q HN 0.378 nan 8.270 nan 0.000 0.426 23 L N 0.735 121.918 121.223 -0.068 0.000 2.083 23 L HA -0.083 4.257 4.340 -0.001 0.000 0.209 23 L C 2.429 179.343 176.870 0.074 0.000 1.083 23 L CA 1.931 56.760 54.840 -0.018 0.000 0.752 23 L CB -1.203 40.810 42.059 -0.078 0.000 0.899 23 L HN 0.263 nan 8.230 nan 0.000 0.433 24 A N -1.471 121.362 122.820 0.020 0.000 1.873 24 A HA -0.248 4.072 4.320 -0.001 0.000 0.215 24 A C 2.276 179.961 177.584 0.167 0.000 1.186 24 A CA 1.543 53.606 52.037 0.043 0.000 0.616 24 A CB -0.954 17.755 19.000 -0.486 0.000 0.823 24 A HN 0.384 nan 8.150 nan 0.000 0.442 25 F N 1.296 121.269 119.950 0.038 0.000 2.075 25 F HA -0.190 4.336 4.527 -0.001 0.000 0.297 25 F C 1.801 177.698 175.800 0.162 0.000 1.113 25 F CA 2.235 60.293 58.000 0.097 0.000 1.218 25 F CB -0.230 38.767 39.000 -0.005 0.000 0.984 25 F HN 0.235 nan 8.300 nan 0.000 0.472 26 D N -0.416 120.130 120.400 0.243 0.000 2.117 26 D HA -0.168 4.472 4.640 -0.001 0.000 0.197 26 D C 2.427 178.792 176.300 0.108 0.000 0.987 26 D CA 2.214 56.304 54.000 0.149 0.000 0.829 26 D CB -0.843 40.056 40.800 0.165 0.000 0.961 26 D HN 0.466 nan 8.370 nan 0.000 0.460 27 T N -2.092 112.565 114.554 0.172 0.000 2.942 27 T HA -0.152 4.198 4.350 -0.001 0.000 0.265 27 T C 2.045 176.886 174.700 0.236 0.000 1.062 27 T CA 0.579 62.820 62.100 0.234 0.000 1.139 27 T CB -0.653 68.431 68.868 0.361 0.000 0.883 27 T HN 0.162 nan 8.240 nan 0.000 0.468 28 Y N 1.897 122.238 120.300 0.069 0.000 2.109 28 Y HA -0.056 4.494 4.550 -0.001 0.000 0.285 28 Y C 2.776 178.696 175.900 0.034 0.000 1.131 28 Y CA 1.511 59.628 58.100 0.028 0.000 1.121 28 Y CB -0.536 37.883 38.460 -0.068 0.000 0.987 28 Y HN 0.133 nan 8.280 nan 0.000 0.495 29 Q N 0.126 119.821 119.800 -0.175 0.000 2.112 29 Q HA -0.291 4.048 4.340 -0.001 0.000 0.206 29 Q C 2.305 178.231 176.000 -0.124 0.000 0.987 29 Q CA 2.128 57.774 55.803 -0.262 0.000 0.858 29 Q CB -0.287 28.256 28.738 -0.324 0.000 0.905 29 Q HN 0.678 nan 8.270 nan 0.000 0.420 30 E N -0.225 119.966 120.200 -0.014 0.000 2.077 30 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 30 E C 1.777 178.440 176.600 0.105 0.000 0.989 30 E CA 0.814 57.244 56.400 0.049 0.000 0.800 30 E CB -0.120 29.645 29.700 0.107 0.000 0.746 30 E HN 0.259 nan 8.360 nan 0.000 0.452 31 F N 1.810 121.778 119.950 0.030 0.000 2.060 31 F HA -0.160 4.367 4.527 -0.001 0.000 0.295 31 F C 2.361 178.226 175.800 0.108 0.000 1.120 31 F CA 2.133 60.233 58.000 0.167 0.000 1.205 31 F CB -0.349 38.719 39.000 0.113 0.000 0.986 31 F HN 0.040 nan 8.300 nan 0.000 0.470 32 E N 0.364 120.688 120.200 0.206 0.000 2.035 32 E HA -0.326 4.023 4.350 -0.001 0.000 0.204 32 E C 2.066 178.612 176.600 -0.091 0.000 1.025 32 E CA 2.144 58.564 56.400 0.034 0.000 0.835 32 E CB -0.414 29.189 29.700 -0.162 0.000 0.764 32 E HN 0.563 nan 8.360 nan 0.000 0.457 33 E N -0.790 119.343 120.200 -0.111 0.000 2.339 33 E HA -0.224 4.126 4.350 -0.001 0.000 0.201 33 E C 1.428 177.896 176.600 -0.220 0.000 1.015 33 E CA 0.794 57.114 56.400 -0.134 0.000 0.841 33 E CB -0.051 29.587 29.700 -0.102 0.000 0.754 33 E HN 0.360 nan 8.360 nan 0.000 0.508 34 A N -0.974 121.640 122.820 -0.342 0.000 2.287 34 A HA 0.141 4.461 4.320 -0.001 0.000 0.214 34 A C 0.838 177.873 177.584 -0.915 0.000 1.228 34 A CA -0.091 51.555 52.037 -0.651 0.000 0.939 34 A CB 0.375 18.865 19.000 -0.849 0.000 0.992 34 A HN 0.206 nan 8.150 nan 0.000 0.502 35 Y N -1.337 118.744 120.300 -0.364 0.000 2.540 35 Y HA 0.435 4.984 4.550 -0.001 0.000 0.257 35 Y C -0.050 175.664 175.900 -0.309 0.000 1.090 35 Y CA -0.799 57.062 58.100 -0.398 0.000 1.242 35 Y CB 1.153 39.187 38.460 -0.711 0.000 1.325 35 Y HN 0.016 nan 8.280 nan 0.000 0.544 36 I N 4.215 124.691 120.570 -0.158 0.000 2.466 36 I HA 0.325 4.495 4.170 -0.001 0.000 0.279 36 I C -2.772 173.231 176.117 -0.191 0.000 1.033 36 I CA -2.571 58.595 61.300 -0.224 0.000 1.123 36 I CB 1.185 38.923 38.000 -0.436 0.000 1.237 36 I HN -0.128 nan 8.210 nan 0.000 0.460 37 P HA 0.261 nan 4.420 nan 0.000 0.282 37 P C 0.830 178.008 177.300 -0.204 0.000 1.249 37 P CA -0.272 62.731 63.100 -0.161 0.000 0.806 37 P CB 1.206 32.824 31.700 -0.136 0.000 0.984 38 K N 2.792 123.044 120.400 -0.248 0.000 2.148 38 K HA -0.277 4.042 4.320 -0.001 0.000 0.213 38 K C 1.731 177.954 176.600 -0.628 0.000 1.050 38 K CA 2.723 58.720 56.287 -0.483 0.000 0.932 38 K CB -1.863 30.325 32.500 -0.520 0.000 0.717 38 K HN 0.724 nan 8.250 nan 0.000 0.462 39 E N 0.111 120.094 120.200 -0.362 0.000 2.026 39 E HA -0.287 4.062 4.350 -0.001 0.000 0.206 39 E C 2.536 179.073 176.600 -0.105 0.000 1.028 39 E CA 1.676 57.956 56.400 -0.201 0.000 0.845 39 E CB -0.248 29.388 29.700 -0.107 0.000 0.772 39 E HN 0.759 nan 8.360 nan 0.000 0.462 40 Q N 0.544 120.284 119.800 -0.100 0.000 2.170 40 Q HA -0.174 4.165 4.340 -0.001 0.000 0.203 40 Q C 2.187 178.194 176.000 0.011 0.000 0.976 40 Q CA 1.079 56.851 55.803 -0.051 0.000 0.858 40 Q CB -0.128 28.536 28.738 -0.122 0.000 0.907 40 Q HN 0.171 nan 8.270 nan 0.000 0.433 41 K N 0.071 120.451 120.400 -0.033 0.000 2.026 41 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 41 K C 1.748 178.580 176.600 0.386 0.000 1.048 41 K CA 1.204 57.593 56.287 0.170 0.000 0.929 41 K CB -0.022 32.562 32.500 0.139 0.000 0.713 41 K HN 0.119 nan 8.250 nan 0.000 0.439 42 Y N 1.467 121.844 120.300 0.128 0.000 2.145 42 Y HA -0.134 4.415 4.550 -0.001 0.000 0.286 42 Y C 2.689 178.638 175.900 0.080 0.000 1.145 42 Y CA 1.032 59.189 58.100 0.095 0.000 1.148 42 Y CB -0.929 37.568 38.460 0.063 0.000 0.981 42 Y HN 0.120 nan 8.280 nan 0.000 0.507 43 S N 0.439 116.293 115.700 0.255 0.000 2.359 43 S HA -0.225 4.245 4.470 -0.001 0.000 0.224 43 S C 1.894 176.591 174.600 0.162 0.000 1.035 43 S CA 1.468 59.767 58.200 0.165 0.000 1.018 43 S CB -1.037 62.239 63.200 0.127 0.000 0.876 43 S HN 0.474 nan 8.310 nan 0.000 0.448 44 F N 2.600 122.597 119.950 0.077 0.000 2.065 44 F HA -0.112 4.414 4.527 -0.001 0.000 0.298 44 F C 1.842 177.668 175.800 0.043 0.000 1.112 44 F CA 1.332 59.377 58.000 0.075 0.000 1.212 44 F CB -0.660 38.422 39.000 0.136 0.000 0.975 44 F HN 0.078 nan 8.300 nan 0.000 0.476 45 L N 0.151 121.231 121.223 -0.239 0.000 2.261 45 L HA -0.213 4.127 4.340 -0.001 0.000 0.216 45 L C 2.239 178.973 176.870 -0.226 0.000 1.114 45 L CA 1.755 56.381 54.840 -0.357 0.000 0.777 45 L CB -0.658 41.368 42.059 -0.054 0.000 0.910 45 L HN 0.498 nan 8.230 nan 0.000 0.440 46 Q N -1.453 118.277 119.800 -0.116 0.000 2.217 46 Q HA 0.155 4.495 4.340 -0.001 0.000 0.217 46 Q C 0.675 176.638 176.000 -0.062 0.000 0.844 46 Q CA 0.324 56.083 55.803 -0.073 0.000 0.957 46 Q CB -0.279 28.443 28.738 -0.027 0.000 1.127 46 Q HN 0.419 nan 8.270 nan 0.000 0.503 47 N N 2.219 120.875 118.700 -0.073 0.000 2.453 47 N HA 0.416 5.156 4.740 -0.001 0.000 0.253 47 N C -2.086 173.395 175.510 -0.048 0.000 1.252 47 N CA -0.297 52.733 53.050 -0.032 0.000 0.917 47 N CB -0.691 37.804 38.487 0.013 0.000 1.117 47 N HN 0.335 nan 8.380 nan 0.000 0.442 48 P HA 0.478 nan 4.420 nan 0.000 0.268 48 P C 0.876 178.170 177.300 -0.011 0.000 1.204 48 P CA 2.140 65.231 63.100 -0.014 0.000 0.768 48 P CB -0.338 31.361 31.700 -0.002 0.000 0.842 49 Q N 0.171 119.963 119.800 -0.013 0.000 1.980 49 Q HA -0.365 3.974 4.340 -0.001 0.000 0.328 49 Q C 2.547 178.537 176.000 -0.016 0.000 1.949 49 Q CA 4.505 60.310 55.803 0.004 0.000 0.868 49 Q CB -2.760 25.992 28.738 0.024 0.000 1.785 49 Q HN 2.212 nan 8.270 nan 0.000 0.713 50 T N -1.526 113.041 114.554 0.022 0.000 8.228 50 T HA -0.133 4.216 4.350 -0.001 0.000 0.287 50 T C 2.652 177.249 174.700 -0.171 0.000 1.560 50 T CA 4.438 66.554 62.100 0.026 0.000 1.794 50 T CB -2.045 66.809 68.868 -0.024 0.000 2.097 50 T HN 2.750 nan 8.240 nan 0.000 0.780 51 S N 0.256 115.646 115.700 -0.516 0.000 2.660 51 S HA 0.551 5.020 4.470 -0.001 0.000 0.228 51 S C 0.764 175.314 174.600 -0.083 0.000 0.966 51 S CA 1.048 58.900 58.200 -0.580 0.000 0.940 51 S CB -0.228 62.640 63.200 -0.553 0.000 0.773 51 S HN 0.949 nan 8.310 nan 0.000 0.535 52 L N 1.591 122.813 121.223 -0.002 0.000 2.282 52 L HA 0.487 4.827 4.340 -0.001 0.000 0.288 52 L C -0.652 176.299 176.870 0.135 0.000 1.033 52 L CA -0.529 54.350 54.840 0.065 0.000 0.807 52 L CB 1.330 43.416 42.059 0.045 0.000 1.209 52 L HN 0.243 nan 8.230 nan 0.000 0.423 53 c N 4.187 122.857 118.600 0.116 0.000 2.366 53 c HA 0.300 4.870 4.570 -0.001 0.000 0.345 53 c C 1.629 175.746 174.090 0.045 0.000 1.209 53 c CA -0.772 55.600 56.329 0.073 0.000 2.050 53 c CB 0.754 43.246 42.510 -0.029 0.000 2.359 53 c HN 0.935 nan 8.230 nan 0.000 0.527 54 F N 1.450 121.489 119.950 0.147 0.000 2.202 54 F HA -0.140 4.386 4.527 -0.001 0.000 0.301 54 F C 2.049 177.890 175.800 0.068 0.000 1.082 54 F CA 1.580 59.638 58.000 0.097 0.000 1.313 54 F CB -1.405 37.672 39.000 0.129 0.000 1.024 54 F HN 0.538 nan 8.300 nan 0.000 0.495 55 S N -0.322 115.248 115.700 -0.216 0.000 2.603 55 S HA -0.070 4.399 4.470 -0.001 0.000 0.229 55 S C 1.252 175.865 174.600 0.023 0.000 0.972 55 S CA 0.662 58.830 58.200 -0.054 0.000 0.935 55 S CB -0.882 62.193 63.200 -0.209 0.000 0.769 55 S HN 0.659 nan 8.310 nan 0.000 0.536 56 E N 1.389 121.607 120.200 0.029 0.000 2.511 56 E HA 0.061 4.411 4.350 -0.001 0.000 0.196 56 E C 1.238 177.871 176.600 0.055 0.000 1.066 56 E CA 0.379 56.804 56.400 0.041 0.000 0.871 56 E CB -0.055 29.668 29.700 0.038 0.000 0.863 56 E HN 0.575 nan 8.360 nan 0.000 0.520 57 S N 0.699 116.444 115.700 0.074 0.000 2.474 57 S HA -0.021 4.449 4.470 -0.001 0.000 0.235 57 S C 0.908 175.539 174.600 0.052 0.000 0.997 57 S CA 0.511 58.749 58.200 0.063 0.000 0.949 57 S CB -0.034 63.211 63.200 0.076 0.000 0.766 57 S HN 0.190 nan 8.310 nan 0.000 0.517 58 I N 3.928 124.535 120.570 0.061 0.000 2.325 58 I HA 0.213 4.383 4.170 -0.001 0.000 0.291 58 I C -2.310 173.833 176.117 0.043 0.000 1.019 58 I CA -2.355 58.976 61.300 0.052 0.000 1.302 58 I CB 0.881 38.926 38.000 0.074 0.000 1.401 58 I HN -0.095 nan 8.210 nan 0.000 0.485 59 P HA 0.107 nan 4.420 nan 0.000 0.274 59 P C -0.542 176.770 177.300 0.020 0.000 1.291 59 P CA -0.116 62.995 63.100 0.018 0.000 0.815 59 P CB 0.346 32.046 31.700 0.000 0.000 0.897 60 T N 1.537 116.124 114.554 0.056 0.000 2.912 60 T HA 0.639 4.989 4.350 -0.001 0.000 0.288 60 T C -2.702 172.054 174.700 0.093 0.000 1.030 60 T CA -2.529 59.633 62.100 0.102 0.000 1.020 60 T CB 0.812 69.828 68.868 0.246 0.000 1.056 60 T HN 0.048 nan 8.240 nan 0.000 0.480 61 P HA 0.273 nan 4.420 nan 0.000 0.272 61 P C 0.443 177.835 177.300 0.153 0.000 1.223 61 P CA -0.584 62.554 63.100 0.064 0.000 0.784 61 P CB 0.662 32.347 31.700 -0.024 0.000 0.923 62 S N -0.576 115.180 115.700 0.093 0.000 2.603 62 S HA 0.170 4.639 4.470 -0.001 0.000 0.232 62 S C 0.342 174.982 174.600 0.068 0.000 1.016 62 S CA -0.294 57.954 58.200 0.081 0.000 0.976 62 S CB -0.627 62.605 63.200 0.052 0.000 0.921 62 S HN 0.618 nan 8.310 nan 0.000 0.516 63 N N 0.386 119.128 118.700 0.069 0.000 2.853 63 N HA 0.389 5.128 4.740 -0.001 0.000 0.258 63 N C 0.148 175.693 175.510 0.058 0.000 1.444 63 N CA -1.131 51.951 53.050 0.054 0.000 0.837 63 N CB 0.786 39.294 38.487 0.035 0.000 1.489 63 N HN -0.094 nan 8.380 nan 0.000 0.529 64 R N -0.059 120.468 120.500 0.045 0.000 2.080 64 R HA -0.180 4.160 4.340 -0.001 0.000 0.236 64 R C 1.452 177.768 176.300 0.027 0.000 1.137 64 R CA 1.959 58.084 56.100 0.040 0.000 0.943 64 R CB -0.313 30.004 30.300 0.028 0.000 0.846 64 R HN 0.832 nan 8.270 nan 0.000 0.431 65 E N 0.433 120.644 120.200 0.019 0.000 2.065 65 E HA -0.269 4.081 4.350 -0.001 0.000 0.201 65 E C 1.735 178.338 176.600 0.005 0.000 1.016 65 E CA 1.979 58.385 56.400 0.010 0.000 0.818 65 E CB -0.055 29.650 29.700 0.009 0.000 0.749 65 E HN 0.495 nan 8.360 nan 0.000 0.453 66 E N -0.587 119.617 120.200 0.007 0.000 2.072 66 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 66 E C 2.169 178.754 176.600 -0.025 0.000 0.985 66 E CA 1.589 57.987 56.400 -0.004 0.000 0.801 66 E CB -0.039 29.664 29.700 0.005 0.000 0.750 66 E HN 0.300 nan 8.360 nan 0.000 0.452 67 T N 1.609 116.156 114.554 -0.011 0.000 2.652 67 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 67 T C 1.692 176.355 174.700 -0.061 0.000 1.039 67 T CA 1.033 63.101 62.100 -0.054 0.000 1.153 67 T CB -0.189 68.706 68.868 0.046 0.000 0.863 67 T HN 0.121 nan 8.240 nan 0.000 0.428 68 Q N 0.919 120.707 119.800 -0.020 0.000 2.443 68 Q HA -0.051 4.289 4.340 -0.001 0.000 0.213 68 Q C 1.996 177.982 176.000 -0.025 0.000 0.982 68 Q CA 0.846 56.638 55.803 -0.019 0.000 0.894 68 Q CB -0.226 28.509 28.738 -0.005 0.000 0.947 68 Q HN 0.548 nan 8.270 nan 0.000 0.480 69 Q N 0.057 119.838 119.800 -0.030 0.000 2.424 69 Q HA 0.071 4.411 4.340 -0.001 0.000 0.204 69 Q C 0.168 176.148 176.000 -0.033 0.000 0.933 69 Q CA 0.361 56.149 55.803 -0.025 0.000 0.929 69 Q CB 0.477 29.204 28.738 -0.019 0.000 1.037 69 Q HN 0.171 nan 8.270 nan 0.000 0.511 70 K N 1.806 122.171 120.400 -0.059 0.000 2.185 70 K HA 0.198 4.518 4.320 -0.001 0.000 0.271 70 K C 0.475 177.050 176.600 -0.042 0.000 1.013 70 K CA -0.062 56.184 56.287 -0.069 0.000 0.943 70 K CB 1.161 33.574 32.500 -0.145 0.000 0.998 70 K HN 0.073 nan 8.250 nan 0.000 0.468 71 S N 1.329 117.022 115.700 -0.012 0.000 2.632 71 S HA 0.140 4.610 4.470 -0.001 0.000 0.267 71 S C 1.027 175.639 174.600 0.021 0.000 1.276 71 S CA -0.604 57.606 58.200 0.016 0.000 0.998 71 S CB 0.673 63.901 63.200 0.047 0.000 0.953 71 S HN 0.428 nan 8.310 nan 0.000 0.547 72 N N 0.408 119.133 118.700 0.042 0.000 2.069 72 N HA -0.103 4.636 4.740 -0.001 0.000 0.191 72 N C 1.522 177.084 175.510 0.087 0.000 1.031 72 N CA 1.059 54.147 53.050 0.064 0.000 0.852 72 N CB -1.018 37.521 38.487 0.086 0.000 1.018 72 N HN 0.550 nan 8.380 nan 0.000 0.423 73 L N 1.859 123.154 121.223 0.120 0.000 2.012 73 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 73 L C 2.141 179.114 176.870 0.171 0.000 1.073 73 L CA 1.619 56.578 54.840 0.200 0.000 0.748 73 L CB -0.431 41.800 42.059 0.287 0.000 0.891 73 L HN 0.219 nan 8.230 nan 0.000 0.431 74 E N -0.855 119.408 120.200 0.104 0.000 2.051 74 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 74 E C 2.298 178.817 176.600 -0.136 0.000 0.991 74 E CA 1.277 57.625 56.400 -0.087 0.000 0.799 74 E CB -0.246 29.411 29.700 -0.071 0.000 0.748 74 E HN 0.456 nan 8.360 nan 0.000 0.449 75 L N 0.663 121.819 121.223 -0.110 0.000 2.083 75 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 75 L C 2.438 179.294 176.870 -0.023 0.000 1.083 75 L CA 0.884 55.628 54.840 -0.161 0.000 0.752 75 L CB -0.319 41.656 42.059 -0.140 0.000 0.899 75 L HN 0.197 nan 8.230 nan 0.000 0.433 76 L N -0.886 120.355 121.223 0.030 0.000 2.072 76 L HA -0.174 4.166 4.340 -0.001 0.000 0.205 76 L C 2.776 179.666 176.870 0.032 0.000 1.079 76 L CA 0.720 55.599 54.840 0.064 0.000 0.752 76 L CB -0.417 41.690 42.059 0.080 0.000 0.906 76 L HN 0.186 nan 8.230 nan 0.000 0.436 77 R N 1.131 121.616 120.500 -0.024 0.000 2.080 77 R HA -0.168 4.172 4.340 -0.001 0.000 0.236 77 R C 2.088 178.347 176.300 -0.069 0.000 1.137 77 R CA 1.823 57.864 56.100 -0.099 0.000 0.943 77 R CB -0.737 29.328 30.300 -0.391 0.000 0.846 77 R HN 0.241 nan 8.270 nan 0.000 0.431 78 I N 0.157 120.681 120.570 -0.075 0.000 2.163 78 I HA -0.313 3.857 4.170 -0.001 0.000 0.243 78 I C 2.045 178.228 176.117 0.110 0.000 1.085 78 I CA 1.816 63.120 61.300 0.006 0.000 1.347 78 I CB -0.315 37.677 38.000 -0.014 0.000 1.044 78 I HN 0.194 nan 8.210 nan 0.000 0.408 79 S N 0.662 116.447 115.700 0.142 0.000 2.382 79 S HA -0.151 4.319 4.470 -0.001 0.000 0.228 79 S C 1.851 176.508 174.600 0.094 0.000 1.027 79 S CA 0.977 59.269 58.200 0.153 0.000 0.991 79 S CB -0.354 62.944 63.200 0.163 0.000 0.823 79 S HN 0.263 nan 8.310 nan 0.000 0.469 80 L N 2.241 123.506 121.223 0.070 0.000 1.976 80 L HA -0.011 4.329 4.340 -0.001 0.000 0.209 80 L C 2.022 178.939 176.870 0.080 0.000 1.071 80 L CA 1.642 56.517 54.840 0.059 0.000 0.746 80 L CB -0.935 41.154 42.059 0.049 0.000 0.890 80 L HN 0.281 nan 8.230 nan 0.000 0.432 81 L N -1.269 120.009 121.223 0.093 0.000 2.043 81 L HA -0.298 4.041 4.340 -0.001 0.000 0.212 81 L C 2.583 179.552 176.870 0.165 0.000 1.075 81 L CA 1.467 56.392 54.840 0.141 0.000 0.752 81 L CB -0.742 41.387 42.059 0.117 0.000 0.891 81 L HN 0.333 nan 8.230 nan 0.000 0.432 82 L N -0.719 120.597 121.223 0.154 0.000 2.046 82 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 82 L C 2.626 179.649 176.870 0.254 0.000 1.077 82 L CA 1.030 55.988 54.840 0.196 0.000 0.747 82 L CB -0.418 41.725 42.059 0.140 0.000 0.896 82 L HN 0.262 nan 8.230 nan 0.000 0.432 83 I N -0.178 120.487 120.570 0.157 0.000 2.163 83 I HA -0.286 3.884 4.170 -0.001 0.000 0.240 83 I C 2.572 178.759 176.117 0.118 0.000 1.081 83 I CA 1.532 62.914 61.300 0.137 0.000 1.353 83 I CB -1.107 36.922 38.000 0.048 0.000 1.054 83 I HN 0.373 nan 8.210 nan 0.000 0.407 84 Q N 0.354 120.163 119.800 0.015 0.000 2.152 84 Q HA -0.193 4.147 4.340 -0.001 0.000 0.206 84 Q C 2.277 178.084 176.000 -0.321 0.000 0.985 84 Q CA 2.027 57.712 55.803 -0.196 0.000 0.863 84 Q CB -0.166 28.442 28.738 -0.218 0.000 0.904 84 Q HN 0.412 nan 8.270 nan 0.000 0.422 85 S N -0.630 115.056 115.700 -0.023 0.000 2.469 85 S HA -0.134 4.336 4.470 -0.001 0.000 0.238 85 S C 0.754 175.327 174.600 -0.044 0.000 0.998 85 S CA 0.831 59.076 58.200 0.076 0.000 0.957 85 S CB -0.164 63.205 63.200 0.281 0.000 0.764 85 S HN 0.474 nan 8.310 nan 0.000 0.514 86 W N 0.215 121.587 121.300 0.120 0.000 3.107 86 W HA 0.364 5.024 4.660 -0.000 0.000 0.293 86 W C 1.347 177.869 176.519 0.005 0.000 1.239 86 W CA -0.535 56.884 57.345 0.123 0.000 1.653 86 W CB -0.156 29.420 29.460 0.193 0.000 1.068 86 W HN 0.158 nan 8.180 nan 0.000 0.615 87 L N 0.795 122.082 121.223 0.107 0.000 2.013 87 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 87 L C 2.213 179.147 176.870 0.106 0.000 1.073 87 L CA 1.939 56.833 54.840 0.091 0.000 0.753 87 L CB -1.174 40.861 42.059 -0.040 0.000 0.890 87 L HN 0.077 nan 8.230 nan 0.000 0.432 88 E N -1.201 118.968 120.200 -0.052 0.000 2.030 88 E HA -0.121 4.228 4.350 -0.001 0.000 0.189 88 E C -0.303 176.073 176.600 -0.373 0.000 0.974 88 E CA 0.780 57.082 56.400 -0.162 0.000 0.807 88 E CB -0.700 28.923 29.700 -0.128 0.000 0.771 88 E HN 0.333 nan 8.360 nan 0.000 0.451 89 P HA -0.185 nan 4.420 nan 0.000 0.217 89 P C 1.621 178.691 177.300 -0.384 0.000 1.148 89 P CA 1.538 64.315 63.100 -0.538 0.000 0.828 89 P CB -0.224 31.110 31.700 -0.611 0.000 0.783 90 V N -2.028 117.853 119.914 -0.056 0.000 2.453 90 V HA -0.357 3.763 4.120 -0.001 0.000 0.252 90 V C 2.081 178.057 176.094 -0.197 0.000 1.068 90 V CA 1.806 64.078 62.300 -0.047 0.000 1.070 90 V CB -1.969 29.885 31.823 0.051 0.000 0.664 90 V HN 0.142 nan 8.190 nan 0.000 0.461 91 Q N -0.072 119.503 119.800 -0.374 0.000 2.217 91 Q HA -0.184 4.156 4.340 -0.001 0.000 0.209 91 Q C 2.018 177.848 176.000 -0.283 0.000 0.988 91 Q CA 2.212 57.789 55.803 -0.378 0.000 0.878 91 Q CB -0.388 28.022 28.738 -0.547 0.000 0.909 91 Q HN 0.752 nan 8.270 nan 0.000 0.424 92 F N -0.538 119.328 119.950 -0.140 0.000 2.502 92 F HA -0.079 4.447 4.527 -0.001 0.000 0.298 92 F C 1.539 177.197 175.800 -0.237 0.000 1.111 92 F CA 0.432 58.331 58.000 -0.169 0.000 1.445 92 F CB -0.130 38.736 39.000 -0.224 0.000 1.081 92 F HN 0.078 nan 8.300 nan 0.000 0.558 93 L N 0.186 121.280 121.223 -0.215 0.000 2.591 93 L HA 0.100 4.439 4.340 -0.001 0.000 0.228 93 L C 2.568 179.085 176.870 -0.588 0.000 1.133 93 L CA 0.673 55.165 54.840 -0.580 0.000 0.880 93 L CB -1.960 39.437 42.059 -1.104 0.000 1.033 93 L HN 0.164 nan 8.230 nan 0.000 0.450 94 R N -0.123 120.246 120.500 -0.220 0.000 2.113 94 R HA -0.205 4.134 4.340 -0.001 0.000 0.244 94 R C 2.346 178.626 176.300 -0.034 0.000 1.142 94 R CA 2.146 58.215 56.100 -0.053 0.000 0.953 94 R CB -1.587 28.708 30.300 -0.008 0.000 0.860 94 R HN 0.448 nan 8.270 nan 0.000 0.438 95 S N 0.053 115.718 115.700 -0.058 0.000 2.368 95 S HA -0.084 4.386 4.470 -0.001 0.000 0.224 95 S C 2.258 176.848 174.600 -0.017 0.000 1.029 95 S CA 1.266 59.454 58.200 -0.021 0.000 0.988 95 S CB -0.119 63.070 63.200 -0.018 0.000 0.838 95 S HN 0.374 nan 8.310 nan 0.000 0.462 96 V N 1.447 121.297 119.914 -0.106 0.000 2.295 96 V HA -0.144 3.976 4.120 -0.001 0.000 0.246 96 V C 2.029 178.175 176.094 0.088 0.000 1.049 96 V CA 1.634 63.905 62.300 -0.048 0.000 1.024 96 V CB -0.833 30.858 31.823 -0.220 0.000 0.648 96 V HN 0.382 nan 8.190 nan 0.000 0.447 97 F N 0.954 120.923 119.950 0.031 0.000 2.171 97 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 97 F C 2.448 178.264 175.800 0.026 0.000 1.090 97 F CA 0.774 58.787 58.000 0.022 0.000 1.293 97 F CB -1.544 37.448 39.000 -0.014 0.000 1.013 97 F HN 0.122 nan 8.300 nan 0.000 0.486 98 A N 0.160 123.100 122.820 0.200 0.000 1.933 98 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 98 A C 1.953 179.603 177.584 0.111 0.000 1.175 98 A CA 1.826 53.937 52.037 0.124 0.000 0.628 98 A CB -0.665 18.384 19.000 0.081 0.000 0.814 98 A HN 0.320 nan 8.150 nan 0.000 0.444 99 N N -0.129 118.642 118.700 0.118 0.000 2.398 99 N HA 0.042 4.781 4.740 -0.001 0.000 0.188 99 N C 0.350 175.943 175.510 0.139 0.000 1.122 99 N CA 0.398 53.516 53.050 0.113 0.000 0.866 99 N CB 0.018 38.568 38.487 0.104 0.000 0.970 99 N HN 0.335 nan 8.380 nan 0.000 0.462 100 S N 0.316 116.118 115.700 0.169 0.000 2.565 100 S HA 0.256 4.726 4.470 -0.001 0.000 0.276 100 S C 1.017 175.691 174.600 0.124 0.000 1.326 100 S CA -0.461 57.844 58.200 0.174 0.000 1.045 100 S CB 0.546 63.886 63.200 0.235 0.000 0.918 100 S HN 0.143 nan 8.310 nan 0.000 0.505 101 L N 4.831 126.120 121.223 0.110 0.000 2.653 101 L HA 0.265 4.604 4.340 -0.001 0.000 0.232 101 L C -0.470 176.457 176.870 0.095 0.000 1.169 101 L CA -0.240 54.655 54.840 0.091 0.000 0.951 101 L CB 0.139 42.243 42.059 0.075 0.000 1.181 101 L HN 0.380 nan 8.230 nan 0.000 0.460 102 V N -0.286 119.682 119.914 0.091 0.000 2.383 102 V HA 0.089 4.208 4.120 -0.001 0.000 0.275 102 V C -0.204 175.916 176.094 0.044 0.000 1.036 102 V CA -0.776 61.570 62.300 0.077 0.000 0.889 102 V CB 0.773 32.632 31.823 0.059 0.000 0.985 102 V HN 0.100 nan 8.190 nan 0.000 0.459 103 Y N 4.308 124.610 120.300 0.002 0.000 2.526 103 Y HA 0.466 5.016 4.550 0.000 0.000 0.330 103 Y C 1.238 177.117 175.900 -0.035 0.000 1.156 103 Y CA 0.927 59.021 58.100 -0.010 0.000 1.419 103 Y CB 0.682 39.141 38.460 -0.002 0.000 1.250 103 Y HN 0.929 nan 8.280 nan 0.000 0.540 104 G N 3.255 111.423 108.800 -1.055 0.000 2.195 104 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.246 104 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.246 104 G C 0.161 174.776 174.900 -0.474 0.000 0.984 104 G CA -0.064 44.545 45.100 -0.817 0.000 0.633 104 G HN 1.412 nan 8.290 nan 0.000 0.525 105 A N 0.779 123.354 122.820 -0.409 0.000 2.807 105 A HA 0.726 5.046 4.320 -0.001 0.000 0.307 105 A C 0.644 177.927 177.584 -0.501 0.000 1.532 105 A CA 1.032 52.739 52.037 -0.551 0.000 1.215 105 A CB -0.305 18.472 19.000 -0.371 0.000 1.127 105 A HN 1.999 nan 8.150 nan 0.000 0.543 106 S N 0.945 116.340 115.700 -0.507 0.000 2.537 106 S HA 0.436 4.906 4.470 -0.001 0.000 0.270 106 S C 0.305 174.868 174.600 -0.063 0.000 1.142 106 S CA -0.193 57.913 58.200 -0.158 0.000 0.870 106 S CB 1.371 64.516 63.200 -0.092 0.000 1.112 106 S HN 0.525 nan 8.310 nan 0.000 0.466 107 D N 2.473 122.990 120.400 0.194 0.000 2.149 107 D HA -0.194 4.445 4.640 -0.001 0.000 0.198 107 D C 1.868 178.219 176.300 0.085 0.000 0.990 107 D CA 2.004 56.112 54.000 0.181 0.000 0.839 107 D CB -0.923 39.947 40.800 0.115 0.000 0.948 107 D HN 0.611 nan 8.370 nan 0.000 0.460 108 S N 0.596 116.319 115.700 0.038 0.000 2.357 108 S HA -0.185 4.285 4.470 -0.001 0.000 0.221 108 S C 1.939 176.577 174.600 0.064 0.000 1.031 108 S CA 1.028 59.253 58.200 0.042 0.000 0.982 108 S CB -0.730 62.474 63.200 0.007 0.000 0.853 108 S HN 0.206 nan 8.310 nan 0.000 0.458 109 N N 1.704 120.395 118.700 -0.015 0.000 2.058 109 N HA -0.068 4.672 4.740 -0.001 0.000 0.191 109 N C 1.624 177.115 175.510 -0.032 0.000 1.037 109 N CA 1.681 54.702 53.050 -0.049 0.000 0.848 109 N CB -0.827 37.573 38.487 -0.145 0.000 1.021 109 N HN 0.256 nan 8.380 nan 0.000 0.422 110 V N 0.186 120.064 119.914 -0.060 0.000 2.380 110 V HA -0.254 3.865 4.120 -0.001 0.000 0.251 110 V C 1.960 178.091 176.094 0.060 0.000 1.063 110 V CA 1.952 64.240 62.300 -0.020 0.000 1.055 110 V CB -0.893 30.893 31.823 -0.062 0.000 0.657 110 V HN 0.442 nan 8.190 nan 0.000 0.455 111 Y N 1.297 121.586 120.300 -0.018 0.000 2.163 111 Y HA -0.208 4.342 4.550 -0.001 0.000 0.288 111 Y C 2.386 178.282 175.900 -0.007 0.000 1.136 111 Y CA 1.996 60.093 58.100 -0.006 0.000 1.147 111 Y CB -0.288 38.160 38.460 -0.020 0.000 0.987 111 Y HN 0.314 nan 8.280 nan 0.000 0.509 112 D N 0.168 120.596 120.400 0.047 0.000 2.117 112 D HA -0.164 4.476 4.640 -0.001 0.000 0.197 112 D C 2.085 178.325 176.300 -0.099 0.000 0.987 112 D CA 1.165 55.143 54.000 -0.037 0.000 0.829 112 D CB -0.285 40.541 40.800 0.043 0.000 0.961 112 D HN 0.308 nan 8.370 nan 0.000 0.460 113 L N 0.423 121.606 121.223 -0.068 0.000 2.093 113 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 113 L C 2.424 179.244 176.870 -0.082 0.000 1.085 113 L CA 0.984 55.788 54.840 -0.060 0.000 0.755 113 L CB -0.796 41.236 42.059 -0.044 0.000 0.904 113 L HN 0.069 nan 8.230 nan 0.000 0.435 114 L N -1.298 119.858 121.223 -0.113 0.000 2.072 114 L HA -0.166 4.173 4.340 -0.001 0.000 0.205 114 L C 2.551 179.313 176.870 -0.180 0.000 1.079 114 L CA 0.840 55.610 54.840 -0.116 0.000 0.752 114 L CB -0.469 41.530 42.059 -0.100 0.000 0.906 114 L HN 0.133 nan 8.230 nan 0.000 0.436 115 K N -0.164 120.054 120.400 -0.304 0.000 2.057 115 K HA -0.196 4.123 4.320 -0.001 0.000 0.206 115 K C 1.735 178.251 176.600 -0.140 0.000 1.050 115 K CA 1.403 57.526 56.287 -0.272 0.000 0.935 115 K CB -0.434 31.853 32.500 -0.355 0.000 0.715 115 K HN 0.194 nan 8.250 nan 0.000 0.439 116 D N 0.619 120.953 120.400 -0.110 0.000 2.144 116 D HA -0.135 4.505 4.640 -0.001 0.000 0.200 116 D C 1.776 178.044 176.300 -0.055 0.000 0.978 116 D CA 0.482 54.444 54.000 -0.064 0.000 0.833 116 D CB 0.016 40.789 40.800 -0.046 0.000 0.961 116 D HN -0.033 nan 8.370 nan 0.000 0.470 117 L N 1.017 122.206 121.223 -0.057 0.000 2.093 117 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 117 L C 2.068 178.914 176.870 -0.041 0.000 1.085 117 L CA 1.707 56.522 54.840 -0.042 0.000 0.755 117 L CB -0.772 41.265 42.059 -0.036 0.000 0.904 117 L HN 0.115 nan 8.230 nan 0.000 0.435 118 E N -0.605 119.564 120.200 -0.053 0.000 2.077 118 E HA -0.301 4.049 4.350 -0.001 0.000 0.193 118 E C 2.049 178.629 176.600 -0.035 0.000 0.989 118 E CA 1.477 57.852 56.400 -0.042 0.000 0.800 118 E CB -0.107 29.555 29.700 -0.062 0.000 0.746 118 E HN 0.676 nan 8.360 nan 0.000 0.452 119 E N -0.607 119.569 120.200 -0.041 0.000 2.106 119 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 119 E C 1.978 178.557 176.600 -0.035 0.000 0.984 119 E CA 0.966 57.347 56.400 -0.032 0.000 0.806 119 E CB -0.228 29.453 29.700 -0.032 0.000 0.750 119 E HN 0.382 nan 8.360 nan 0.000 0.458 120 G N 1.370 110.144 108.800 -0.043 0.000 2.421 120 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.216 120 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.216 120 G C 1.575 176.429 174.900 -0.076 0.000 1.171 120 G CA 0.907 45.971 45.100 -0.061 0.000 0.775 120 G HN 0.238 nan 8.290 nan 0.000 0.543 121 I N 0.324 120.862 120.570 -0.053 0.000 2.286 121 I HA -0.201 3.968 4.170 -0.001 0.000 0.248 121 I C 3.006 179.105 176.117 -0.029 0.000 1.115 121 I CA 1.053 62.327 61.300 -0.043 0.000 1.392 121 I CB -0.317 37.679 38.000 -0.006 0.000 1.065 121 I HN 0.247 nan 8.210 nan 0.000 0.418 122 Q N 0.183 119.973 119.800 -0.017 0.000 2.124 122 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 122 Q C 2.251 178.243 176.000 -0.013 0.000 0.977 122 Q CA 2.046 57.848 55.803 -0.001 0.000 0.850 122 Q CB -0.300 28.441 28.738 0.004 0.000 0.901 122 Q HN 0.503 nan 8.270 nan 0.000 0.429 123 T N 1.610 116.143 114.554 -0.034 0.000 2.708 123 T HA -0.110 4.240 4.350 -0.001 0.000 0.266 123 T C 1.935 176.599 174.700 -0.060 0.000 1.037 123 T CA 0.906 62.982 62.100 -0.040 0.000 1.146 123 T CB -0.224 68.615 68.868 -0.050 0.000 0.865 123 T HN 0.160 nan 8.240 nan 0.000 0.435 124 L N 0.377 121.535 121.223 -0.108 0.000 2.017 124 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 124 L C 2.730 179.567 176.870 -0.055 0.000 1.073 124 L CA 1.387 56.137 54.840 -0.152 0.000 0.745 124 L CB -0.592 41.290 42.059 -0.295 0.000 0.894 124 L HN 0.286 nan 8.230 nan 0.000 0.432 125 M N -0.526 119.065 119.600 -0.015 0.000 2.267 125 M HA -0.159 4.321 4.480 -0.001 0.000 0.263 125 M C 2.168 178.486 176.300 0.030 0.000 1.063 125 M CA 1.738 57.059 55.300 0.034 0.000 1.090 125 M CB -0.831 31.808 32.600 0.064 0.000 1.392 125 M HN 0.393 nan 8.290 nan 0.000 0.422 126 G N 0.000 108.808 108.800 0.013 0.000 2.448 126 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.218 126 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.218 126 G C 1.763 176.671 174.900 0.013 0.000 1.135 126 G CA 0.255 45.364 45.100 0.014 0.000 0.784 126 G HN 0.288 nan 8.290 nan 0.000 0.543 127 R N 0.012 120.516 120.500 0.007 0.000 2.064 127 R HA 0.202 4.541 4.340 -0.001 0.000 0.221 127 R C 1.472 177.789 176.300 0.028 0.000 1.136 127 R CA 0.039 56.147 56.100 0.013 0.000 0.980 127 R CB -0.913 29.389 30.300 0.003 0.000 0.876 127 R HN 0.292 nan 8.270 nan 0.000 0.437 128 L N 3.329 124.575 121.223 0.038 0.000 2.650 128 L HA 0.098 4.437 4.340 -0.001 0.000 0.239 128 L C 0.602 177.503 176.870 0.052 0.000 1.412 128 L CA -0.058 54.820 54.840 0.062 0.000 1.219 128 L CB -0.338 41.781 42.059 0.100 0.000 1.534 128 L HN -0.025 nan 8.230 nan 0.000 0.430 129 E N 1.567 121.787 120.200 0.033 0.000 1.941 129 E HA 0.044 4.393 4.350 -0.001 0.000 0.275 129 E C -1.122 175.489 176.600 0.017 0.000 1.113 129 E CA 0.086 56.497 56.400 0.018 0.000 0.878 129 E CB 0.546 30.247 29.700 0.002 0.000 1.070 129 E HN 0.193 nan 8.360 nan 0.000 0.399 130 D N 3.134 123.548 120.400 0.024 0.000 2.432 130 D HA 0.373 5.012 4.640 -0.001 0.000 0.265 130 D C 1.047 177.355 176.300 0.013 0.000 1.160 130 D CA 0.069 54.082 54.000 0.021 0.000 0.911 130 D CB 0.830 41.650 40.800 0.034 0.000 1.052 130 D HN 0.705 nan 8.370 nan 0.000 0.508 131 G N 1.772 110.571 108.800 -0.001 0.000 5.260 131 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.276 131 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.276 131 G C 1.011 175.900 174.900 -0.018 0.000 1.357 131 G CA 0.408 45.503 45.100 -0.008 0.000 1.008 131 G HN 1.120 nan 8.290 nan 0.000 0.777 132 S N 4.284 119.983 115.700 -0.001 0.000 4.176 132 S HA 0.174 4.643 4.470 -0.001 0.000 0.501 132 S C -1.279 173.283 174.600 -0.064 0.000 0.996 132 S CA 0.518 58.721 58.200 0.005 0.000 1.361 132 S CB -0.160 63.078 63.200 0.064 0.000 0.860 132 S HN 0.674 nan 8.310 nan 0.000 0.534 133 P HA 0.007 nan 4.420 nan 0.000 0.264 133 P C -0.322 176.807 177.300 -0.285 0.000 1.193 133 P CA -0.003 63.021 63.100 -0.127 0.000 0.763 133 P CB 0.344 32.007 31.700 -0.062 0.000 0.810 134 R N 1.949 122.178 120.500 -0.451 0.000 4.860 134 R HA 0.135 4.474 4.340 -0.001 0.000 0.191 134 R C 0.312 176.336 176.300 -0.460 0.000 1.936 134 R CA 0.259 55.802 56.100 -0.930 0.000 1.609 134 R CB -0.873 28.999 30.300 -0.713 0.000 1.392 134 R HN 0.559 nan 8.270 nan 0.000 0.844 135 T N -2.596 111.863 114.554 -0.158 0.000 2.886 135 T HA 0.758 5.108 4.350 -0.001 0.000 0.292 135 T C 0.089 174.911 174.700 0.204 0.000 1.012 135 T CA -0.670 61.463 62.100 0.055 0.000 0.982 135 T CB 2.716 71.589 68.868 0.008 0.000 1.018 135 T HN 0.405 nan 8.240 nan 0.000 0.451 136 G N 0.045 108.962 108.800 0.195 0.000 2.333 136 G HA2 0.450 4.410 3.960 -0.001 0.000 0.330 136 G HA3 0.450 4.410 3.960 -0.001 0.000 0.330 136 G C 0.221 175.191 174.900 0.117 0.000 1.465 136 G CA 0.311 45.502 45.100 0.152 0.000 0.996 136 G HN 1.005 nan 8.290 nan 0.000 0.655 137 Q N -0.788 119.045 119.800 0.055 0.000 2.508 137 Q HA 0.193 4.533 4.340 -0.001 0.000 0.214 137 Q C 2.381 178.374 176.000 -0.012 0.000 0.979 137 Q CA 2.226 58.044 55.803 0.025 0.000 0.911 137 Q CB -0.177 28.568 28.738 0.013 0.000 0.969 137 Q HN 1.225 nan 8.270 nan 0.000 0.504 138 I N -1.719 118.816 120.570 -0.059 0.000 2.585 138 I HA 0.142 4.312 4.170 -0.001 0.000 0.254 138 I C 1.312 177.244 176.117 -0.309 0.000 1.129 138 I CA 0.294 61.461 61.300 -0.221 0.000 1.455 138 I CB 0.107 37.895 38.000 -0.353 0.000 1.111 138 I HN 0.370 nan 8.210 nan 0.000 0.433 139 F N 1.137 121.097 119.950 0.016 0.000 2.776 139 F HA 0.286 4.813 4.527 -0.001 0.000 0.300 139 F C 1.666 177.475 175.800 0.016 0.000 1.116 139 F CA 0.640 58.651 58.000 0.018 0.000 1.375 139 F CB -0.526 38.482 39.000 0.013 0.000 1.109 139 F HN -0.016 nan 8.300 nan 0.000 0.585 140 K N 0.714 121.196 120.400 0.136 0.000 2.961 140 K HA 0.759 5.079 4.320 -0.001 0.000 0.187 140 K C -0.238 176.385 176.600 0.039 0.000 1.110 140 K CA 0.374 56.712 56.287 0.085 0.000 0.968 140 K CB -0.279 32.267 32.500 0.077 0.000 1.287 140 K HN 0.313 nan 8.250 nan 0.000 0.578 141 Q N -0.724 119.091 119.800 0.025 0.000 2.736 141 Q HA 0.658 4.998 4.340 -0.001 0.000 0.273 141 Q C -0.059 175.940 176.000 -0.003 0.000 0.948 141 Q CA -0.245 55.559 55.803 0.001 0.000 0.854 141 Q CB -0.055 28.682 28.738 -0.003 0.000 1.569 141 Q HN 1.097 nan 8.270 nan 0.000 0.405 142 T N -1.544 112.987 114.554 -0.037 0.000 2.889 142 T HA 0.815 5.165 4.350 -0.001 0.000 0.278 142 T C 0.636 175.325 174.700 -0.018 0.000 0.995 142 T CA -0.044 62.016 62.100 -0.065 0.000 0.966 142 T CB 0.343 69.060 68.868 -0.251 0.000 1.237 142 T HN 1.559 nan 8.240 nan 0.000 0.591 143 Y N -0.225 120.100 120.300 0.042 0.000 2.335 143 Y HA 0.575 5.125 4.550 -0.000 0.000 0.348 143 Y C 0.190 176.131 175.900 0.067 0.000 1.280 143 Y CA -1.263 56.874 58.100 0.062 0.000 1.504 143 Y CB -0.206 38.294 38.460 0.066 0.000 1.366 143 Y HN 0.548 nan 8.280 nan 0.000 0.621 144 S N 0.516 116.427 115.700 0.351 0.000 2.585 144 S HA 0.631 5.100 4.470 -0.001 0.000 0.277 144 S C 0.070 174.793 174.600 0.205 0.000 1.241 144 S CA -0.577 57.783 58.200 0.266 0.000 1.041 144 S CB 0.948 64.382 63.200 0.390 0.000 0.987 144 S HN 0.887 nan 8.310 nan 0.000 0.512 145 K N 1.493 121.917 120.400 0.040 0.000 2.138 145 K HA 0.649 4.969 4.320 -0.001 0.000 0.263 145 K C -0.790 175.668 176.600 -0.236 0.000 0.965 145 K CA -0.704 55.535 56.287 -0.079 0.000 0.868 145 K CB 0.636 33.110 32.500 -0.043 0.000 1.083 145 K HN 0.528 nan 8.250 nan 0.000 0.443 146 F N 1.188 120.811 119.950 -0.546 0.000 2.370 146 F HA 0.476 5.003 4.527 -0.000 0.000 0.319 146 F C 0.895 176.566 175.800 -0.215 0.000 1.129 146 F CA 0.007 57.677 58.000 -0.550 0.000 1.109 146 F CB 0.842 39.504 39.000 -0.564 0.000 1.262 146 F HN 0.849 nan 8.300 nan 0.000 0.534 155 A N 3.441 126.275 122.820 0.023 0.000 1.855 155 A HA -0.041 4.279 4.320 -0.001 0.000 0.215 155 A C 2.291 179.904 177.584 0.048 0.000 1.191 155 A CA 1.438 53.489 52.037 0.023 0.000 0.613 155 A CB -0.860 18.145 19.000 0.008 0.000 0.829 155 A HN 0.740 nan 8.150 nan 0.000 0.442 156 L N -1.020 120.236 121.223 0.056 0.000 2.030 156 L HA -0.267 4.073 4.340 -0.001 0.000 0.222 156 L C 2.388 179.356 176.870 0.163 0.000 1.082 156 L CA 2.358 57.273 54.840 0.125 0.000 0.785 156 L CB -0.333 41.763 42.059 0.062 0.000 0.895 156 L HN 0.346 nan 8.230 nan 0.000 0.439 157 L N 0.208 121.493 121.223 0.103 0.000 2.046 157 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 157 L C 2.670 179.614 176.870 0.123 0.000 1.077 157 L CA 2.123 57.030 54.840 0.112 0.000 0.747 157 L CB -0.798 41.327 42.059 0.109 0.000 0.896 157 L HN 0.363 nan 8.230 nan 0.000 0.432 158 K N -0.791 119.671 120.400 0.105 0.000 2.063 158 K HA -0.225 4.095 4.320 -0.001 0.000 0.208 158 K C 1.884 178.519 176.600 0.058 0.000 1.048 158 K CA 1.766 58.122 56.287 0.115 0.000 0.928 158 K CB -0.055 32.499 32.500 0.090 0.000 0.713 158 K HN 0.314 nan 8.250 nan 0.000 0.442 159 N N 0.018 118.708 118.700 -0.015 0.000 2.142 159 N HA -0.172 4.568 4.740 -0.001 0.000 0.186 159 N C 1.550 176.868 175.510 -0.320 0.000 1.023 159 N CA 1.135 54.084 53.050 -0.169 0.000 0.852 159 N CB -0.532 37.840 38.487 -0.191 0.000 0.998 159 N HN 0.294 nan 8.380 nan 0.000 0.424 160 Y N 0.946 120.992 120.300 -0.423 0.000 2.224 160 Y HA -0.056 4.494 4.550 -0.001 0.000 0.289 160 Y C 2.216 177.971 175.900 -0.241 0.000 1.146 160 Y CA 1.804 59.633 58.100 -0.453 0.000 1.182 160 Y CB -0.609 37.695 38.460 -0.260 0.000 0.983 160 Y HN 0.038 nan 8.280 nan 0.000 0.524 161 G N -0.185 108.515 108.800 -0.165 0.000 2.421 161 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 161 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 161 G C 1.480 176.498 174.900 0.198 0.000 1.143 161 G CA 0.784 45.900 45.100 0.027 0.000 0.784 161 G HN 0.377 nan 8.290 nan 0.000 0.541 162 L N 0.011 121.315 121.223 0.136 0.000 2.027 162 L HA 0.137 4.476 4.340 -0.001 0.000 0.206 162 L C 2.623 179.618 176.870 0.209 0.000 1.074 162 L CA 1.137 56.108 54.840 0.218 0.000 0.745 162 L CB -0.748 41.350 42.059 0.067 0.000 0.898 162 L HN 0.162 nan 8.230 nan 0.000 0.433 163 L N -1.771 119.453 121.223 0.001 0.000 2.093 163 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 163 L C 2.345 179.239 176.870 0.039 0.000 1.085 163 L CA 1.610 56.457 54.840 0.012 0.000 0.755 163 L CB -0.887 41.092 42.059 -0.132 0.000 0.904 163 L HN 0.451 nan 8.230 nan 0.000 0.435 164 Y N -1.233 118.960 120.300 -0.178 0.000 2.242 164 Y HA -0.248 4.302 4.550 -0.001 0.000 0.291 164 Y C 2.484 178.266 175.900 -0.197 0.000 1.137 164 Y CA 1.832 59.728 58.100 -0.340 0.000 1.181 164 Y CB -0.539 37.741 38.460 -0.300 0.000 0.989 164 Y HN 0.221 nan 8.280 nan 0.000 0.527 165 c N -0.245 118.337 118.600 -0.031 0.000 2.475 165 c HA -0.065 4.505 4.570 -0.001 0.000 0.279 165 c C 2.479 176.550 174.090 -0.030 0.000 1.322 165 c CA 0.446 56.758 56.329 -0.028 0.000 1.734 165 c CB -1.806 40.836 42.510 0.220 0.000 2.005 165 c HN 0.701 nan 8.230 nan 0.000 0.495 166 F N 2.547 122.332 119.950 -0.275 0.000 2.069 166 F HA -0.132 4.394 4.527 -0.001 0.000 0.298 166 F C 2.708 178.161 175.800 -0.579 0.000 1.113 166 F CA 1.840 59.357 58.000 -0.804 0.000 1.214 166 F CB -0.709 37.777 39.000 -0.856 0.000 0.978 166 F HN 0.067 nan 8.300 nan 0.000 0.474 167 R N 1.154 121.361 120.500 -0.488 0.000 2.103 167 R HA -0.235 4.104 4.340 -0.001 0.000 0.242 167 R C 2.370 178.322 176.300 -0.580 0.000 1.142 167 R CA 2.085 57.870 56.100 -0.525 0.000 0.960 167 R CB -0.678 29.338 30.300 -0.473 0.000 0.858 167 R HN 0.403 nan 8.270 nan 0.000 0.439 168 K N -0.043 120.025 120.400 -0.554 0.000 2.057 168 K HA -0.131 4.189 4.320 -0.001 0.000 0.206 168 K C 1.376 177.711 176.600 -0.442 0.000 1.050 168 K CA 1.839 57.834 56.287 -0.486 0.000 0.935 168 K CB -0.065 32.133 32.500 -0.503 0.000 0.715 168 K HN 0.119 nan 8.250 nan 0.000 0.439 169 D N 0.458 120.629 120.400 -0.383 0.000 2.178 169 D HA -0.121 4.518 4.640 -0.001 0.000 0.202 169 D C 1.889 177.932 176.300 -0.429 0.000 0.974 169 D CA 0.900 54.726 54.000 -0.290 0.000 0.841 169 D CB 0.045 40.825 40.800 -0.032 0.000 0.953 169 D HN 0.243 nan 8.370 nan 0.000 0.478 170 M N 0.508 119.719 119.600 -0.648 0.000 2.319 170 M HA -0.084 4.395 4.480 -0.001 0.000 0.265 170 M C 1.612 177.444 176.300 -0.780 0.000 1.068 170 M CA 0.883 55.764 55.300 -0.698 0.000 1.118 170 M CB -0.590 31.479 32.600 -0.885 0.000 1.395 170 M HN -0.050 nan 8.290 nan 0.000 0.435 171 D N 0.778 120.597 120.400 -0.969 0.000 2.123 171 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 171 D C 1.826 177.803 176.300 -0.537 0.000 0.976 171 D CA 1.250 54.738 54.000 -0.852 0.000 0.831 171 D CB 0.196 40.638 40.800 -0.597 0.000 0.974 171 D HN 0.285 nan 8.370 nan 0.000 0.469 172 K N 0.003 120.054 120.400 -0.583 0.000 2.032 172 K HA -0.092 4.227 4.320 -0.001 0.000 0.209 172 K C 2.260 178.337 176.600 -0.871 0.000 1.048 172 K CA 1.044 56.808 56.287 -0.871 0.000 0.927 172 K CB -0.135 31.919 32.500 -0.742 0.000 0.712 172 K HN 0.035 nan 8.250 nan 0.000 0.441 173 V N 1.706 121.350 119.914 -0.450 0.000 2.233 173 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 173 V C 2.388 178.409 176.094 -0.121 0.000 1.050 173 V CA 2.142 64.326 62.300 -0.194 0.000 1.010 173 V CB -0.503 31.235 31.823 -0.142 0.000 0.637 173 V HN 0.424 nan 8.190 nan 0.000 0.444 174 E N -0.217 119.896 120.200 -0.144 0.000 2.130 174 E HA -0.252 4.098 4.350 -0.001 0.000 0.196 174 E C 2.146 178.740 176.600 -0.010 0.000 0.998 174 E CA 2.023 58.406 56.400 -0.028 0.000 0.806 174 E CB -0.153 29.571 29.700 0.040 0.000 0.738 174 E HN 0.663 nan 8.360 nan 0.000 0.459 175 T N 0.248 114.741 114.554 -0.101 0.000 2.777 175 T HA -0.095 4.255 4.350 -0.001 0.000 0.266 175 T C 1.347 176.129 174.700 0.136 0.000 1.040 175 T CA 1.056 63.130 62.100 -0.042 0.000 1.141 175 T CB -0.264 68.508 68.868 -0.159 0.000 0.868 175 T HN 0.155 nan 8.240 nan 0.000 0.444 176 F N 1.287 121.235 119.950 -0.002 0.000 2.146 176 F HA 0.163 4.690 4.527 -0.001 0.000 0.298 176 F C 2.146 177.971 175.800 0.041 0.000 1.096 176 F CA -0.102 57.905 58.000 0.011 0.000 1.275 176 F CB -1.263 37.739 39.000 0.004 0.000 1.008 176 F HN 0.116 nan 8.300 nan 0.000 0.480 177 L N -0.665 120.710 121.223 0.253 0.000 2.017 177 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 177 L C 2.681 179.656 176.870 0.175 0.000 1.073 177 L CA 1.153 56.138 54.840 0.242 0.000 0.745 177 L CB -0.549 41.641 42.059 0.218 0.000 0.894 177 L HN -0.003 nan 8.230 nan 0.000 0.432 178 R N 0.831 121.396 120.500 0.107 0.000 2.112 178 R HA -0.210 4.130 4.340 -0.001 0.000 0.242 178 R C 2.124 178.414 176.300 -0.016 0.000 1.137 178 R CA 1.832 57.947 56.100 0.024 0.000 0.944 178 R CB -0.661 29.655 30.300 0.027 0.000 0.857 178 R HN 0.164 nan 8.270 nan 0.000 0.435 179 I N 0.186 120.781 120.570 0.042 0.000 2.194 179 I HA -0.269 3.901 4.170 -0.001 0.000 0.246 179 I C 2.206 178.306 176.117 -0.028 0.000 1.093 179 I CA 1.404 62.715 61.300 0.018 0.000 1.355 179 I CB -0.973 37.065 38.000 0.062 0.000 1.046 179 I HN 0.070 nan 8.210 nan 0.000 0.413 180 V N 0.404 120.316 119.914 -0.002 0.000 2.453 180 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 180 V C 2.561 178.472 176.094 -0.304 0.000 1.048 180 V CA 1.670 63.960 62.300 -0.015 0.000 1.049 180 V CB -0.754 31.182 31.823 0.188 0.000 0.672 180 V HN 0.482 nan 8.190 nan 0.000 0.457 181 Q N -0.298 119.157 119.800 -0.575 0.000 2.030 181 Q HA -0.259 4.081 4.340 -0.001 0.000 0.204 181 Q C 2.384 178.078 176.000 -0.510 0.000 0.986 181 Q CA 2.766 57.938 55.803 -1.051 0.000 0.843 181 Q CB -0.352 27.957 28.738 -0.714 0.000 0.904 181 Q HN 0.680 nan 8.270 nan 0.000 0.420 182 c N 0.462 118.897 118.600 -0.275 0.000 2.413 182 c HA -0.114 4.455 4.570 -0.001 0.000 0.277 182 c C 2.623 176.632 174.090 -0.135 0.000 1.265 182 c CA 0.984 57.214 56.329 -0.165 0.000 1.752 182 c CB -1.128 41.321 42.510 -0.101 0.000 1.998 182 c HN 0.510 nan 8.230 nan 0.000 0.489 183 R N 0.674 121.097 120.500 -0.129 0.000 2.090 183 R HA -0.053 4.287 4.340 -0.001 0.000 0.228 183 R C 2.309 178.566 176.300 -0.071 0.000 1.110 183 R CA 1.632 57.685 56.100 -0.077 0.000 0.973 183 R CB -0.211 30.061 30.300 -0.047 0.000 0.869 183 R HN 0.494 nan 8.270 nan 0.000 0.440 184 S N 0.048 115.679 115.700 -0.114 0.000 2.398 184 S HA 0.059 4.528 4.470 -0.001 0.000 0.220 184 S C 0.754 175.320 174.600 -0.056 0.000 1.046 184 S CA 0.196 58.367 58.200 -0.048 0.000 0.953 184 S CB 0.465 63.691 63.200 0.044 0.000 0.856 184 S HN -0.061 nan 8.310 nan 0.000 0.506 185 V N 4.241 124.062 119.914 -0.155 0.000 2.322 185 V HA 0.227 4.347 4.120 -0.001 0.000 0.258 185 V C -0.164 175.878 176.094 -0.086 0.000 1.074 185 V CA -0.353 61.891 62.300 -0.094 0.000 0.909 185 V CB 0.209 31.954 31.823 -0.129 0.000 1.090 185 V HN 0.250 nan 8.190 nan 0.000 0.486 186 E N 3.401 123.573 120.200 -0.046 0.000 2.351 186 E HA 0.364 4.713 4.350 -0.001 0.000 0.266 186 E C 1.237 177.816 176.600 -0.034 0.000 1.031 186 E CA 0.966 57.342 56.400 -0.040 0.000 0.911 186 E CB 1.098 30.783 29.700 -0.024 0.000 0.986 186 E HN 0.921 nan 8.360 nan 0.000 0.446 187 G N 2.626 111.402 108.800 -0.039 0.000 2.195 187 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.224 187 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.224 187 G C 1.051 175.929 174.900 -0.037 0.000 0.990 187 G CA 0.494 45.575 45.100 -0.032 0.000 0.639 187 G HN 0.512 nan 8.290 nan 0.000 0.514 188 S N -1.102 114.567 115.700 -0.051 0.000 2.489 188 S HA 0.125 4.595 4.470 -0.001 0.000 0.228 188 S C 1.944 176.511 174.600 -0.055 0.000 0.995 188 S CA 1.652 59.820 58.200 -0.053 0.000 0.934 188 S CB -0.143 63.013 63.200 -0.073 0.000 0.771 188 S HN 0.848 nan 8.310 nan 0.000 0.522 189 c N -0.018 118.548 118.600 -0.057 0.000 2.553 189 c HA 0.727 5.297 4.570 -0.001 0.000 0.447 189 c C 1.374 175.440 174.090 -0.040 0.000 1.351 189 c CA 0.011 56.309 56.329 -0.051 0.000 2.354 189 c CB -0.021 42.454 42.510 -0.058 0.000 2.905 189 c HN 0.768 nan 8.230 nan 0.000 0.554 190 G N 0.000 108.778 108.800 -0.037 0.000 5.446 190 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 190 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 190 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 190 G HN 0.000 nan 8.290 nan 0.000 0.925