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 1mg3_1_L DATA FIRST_RESID 1 DATA SEQUENCE APQFFNIIDG SPLNFDDAME EGRDTEAVKH FLETGENVYN EDPEILPEAE DATA SEQUENCE ELYAGMCSGC HGHYAEGKIG PGLNDAYWTY PGNETDVGLF STLYGGATGQ DATA SEQUENCE MGPMWGSLTL DEMLRTMAWV RHLYTGDPKD ASWLTDEQKA GFTPFQP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.423 177.584 -0.269 0.000 1.274 1 A CA 0.000 51.917 52.037 -0.201 0.000 0.836 1 A CB 0.000 18.895 19.000 -0.175 0.000 0.831 2 P HA 0.362 nan 4.420 nan 0.000 0.267 2 P C -0.676 176.154 177.300 -0.783 0.000 1.205 2 P CA 0.264 63.011 63.100 -0.589 0.000 0.765 2 P CB 0.446 31.688 31.700 -0.765 0.000 0.828 3 Q N 1.889 121.274 119.800 -0.691 0.000 2.278 3 Q HA 0.482 4.822 4.340 -0.000 0.000 0.257 3 Q C -1.193 174.238 176.000 -0.948 0.000 0.928 3 Q CA -0.565 54.810 55.803 -0.713 0.000 0.932 3 Q CB 0.743 29.164 28.738 -0.527 0.000 1.221 3 Q HN 0.253 nan 8.270 nan 0.000 0.434 4 F N 2.933 122.619 119.950 -0.440 0.000 2.385 4 F HA 0.478 5.005 4.527 -0.000 0.000 0.360 4 F C -0.676 174.904 175.800 -0.366 0.000 1.122 4 F CA -0.637 57.230 58.000 -0.223 0.000 1.090 4 F CB 0.606 39.711 39.000 0.176 0.000 1.150 4 F HN 0.483 nan 8.300 nan 0.000 0.472 5 F N 1.192 121.281 119.950 0.232 0.000 2.593 5 F HA 0.322 4.849 4.527 -0.000 0.000 0.320 5 F C 0.225 176.095 175.800 0.118 0.000 1.060 5 F CA -1.510 56.575 58.000 0.143 0.000 0.940 5 F CB 1.036 40.084 39.000 0.079 0.000 1.268 5 F HN 0.317 nan 8.300 nan 0.000 0.475 6 N N 2.386 121.263 118.700 0.295 0.000 2.497 6 N HA 0.039 4.779 4.740 -0.000 0.000 0.268 6 N C 1.101 176.670 175.510 0.099 0.000 1.171 6 N CA 0.073 53.212 53.050 0.148 0.000 0.948 6 N CB 0.854 39.404 38.487 0.105 0.000 1.069 6 N HN 0.810 nan 8.380 nan 0.000 0.460 7 I N 2.511 123.084 120.570 0.006 0.000 2.756 7 I HA -0.113 4.057 4.170 -0.000 0.000 0.262 7 I C 1.486 177.558 176.117 -0.074 0.000 1.225 7 I CA 1.041 62.300 61.300 -0.070 0.000 1.472 7 I CB -0.114 37.722 38.000 -0.274 0.000 1.094 7 I HN 0.594 nan 8.210 nan 0.000 0.454 8 I N -0.638 119.902 120.570 -0.051 0.000 3.883 8 I HA 0.213 4.383 4.170 -0.000 0.000 0.305 8 I C 1.153 177.294 176.117 0.040 0.000 1.247 8 I CA 0.420 61.732 61.300 0.020 0.000 1.350 8 I CB -0.051 37.960 38.000 0.018 0.000 1.194 8 I HN 0.133 nan 8.210 nan 0.000 0.441 9 D N 0.953 121.371 120.400 0.030 0.000 2.501 9 D HA 0.217 4.857 4.640 -0.000 0.000 0.224 9 D C 1.587 177.898 176.300 0.018 0.000 1.202 9 D CA 0.240 54.257 54.000 0.028 0.000 0.829 9 D CB 0.521 41.339 40.800 0.030 0.000 1.023 9 D HN 0.489 nan 8.370 nan 0.000 0.499 10 G N 0.909 109.716 108.800 0.011 0.000 2.322 10 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.264 10 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.264 10 G C 0.589 175.500 174.900 0.018 0.000 0.992 10 G CA 0.878 45.950 45.100 -0.045 0.000 0.624 10 G HN 0.983 nan 8.290 nan 0.000 0.543 11 S N 2.011 117.762 115.700 0.085 0.000 2.563 11 S HA 0.485 4.955 4.470 -0.000 0.000 0.284 11 S C -1.595 173.173 174.600 0.279 0.000 1.331 11 S CA -0.283 58.003 58.200 0.143 0.000 1.047 11 S CB 1.552 64.813 63.200 0.101 0.000 0.859 11 S HN 0.540 nan 8.310 nan 0.000 0.514 12 P HA 0.184 nan 4.420 nan 0.000 0.275 12 P C -0.423 176.997 177.300 0.199 0.000 1.227 12 P CA -0.500 62.806 63.100 0.342 0.000 0.781 12 P CB 0.441 32.310 31.700 0.282 0.000 0.906 13 L N 3.219 124.539 121.223 0.161 0.000 2.500 13 L HA 0.111 4.451 4.340 -0.000 0.000 0.272 13 L C 1.326 178.157 176.870 -0.066 0.000 1.149 13 L CA 0.060 54.915 54.840 0.025 0.000 0.897 13 L CB -0.451 41.515 42.059 -0.155 0.000 1.178 13 L HN 0.453 nan 8.230 nan 0.000 0.473 14 N N 3.454 122.141 118.700 -0.022 0.000 2.399 14 N HA 0.030 4.770 4.740 -0.000 0.000 0.259 14 N C 0.380 175.847 175.510 -0.072 0.000 1.160 14 N CA -0.009 53.031 53.050 -0.016 0.000 0.946 14 N CB 0.568 39.013 38.487 -0.071 0.000 1.156 14 N HN 0.338 nan 8.380 nan 0.000 0.489 15 F N 1.252 121.210 119.950 0.014 0.000 2.811 15 F HA 0.071 4.598 4.527 -0.000 0.000 0.301 15 F C 1.492 177.270 175.800 -0.037 0.000 1.151 15 F CA -0.015 57.983 58.000 -0.004 0.000 1.412 15 F CB 0.290 39.232 39.000 -0.096 0.000 1.113 15 F HN 0.381 nan 8.300 nan 0.000 0.579 16 D N -0.118 120.314 120.400 0.054 0.000 2.310 16 D HA -0.128 4.512 4.640 -0.000 0.000 0.212 16 D C 1.457 177.671 176.300 -0.144 0.000 0.965 16 D CA 0.971 54.956 54.000 -0.025 0.000 0.879 16 D CB -0.257 40.519 40.800 -0.039 0.000 0.921 16 D HN 0.292 nan 8.370 nan 0.000 0.510 17 D N 0.353 120.555 120.400 -0.330 0.000 2.349 17 D HA 0.077 4.717 4.640 -0.000 0.000 0.215 17 D C 0.699 176.717 176.300 -0.471 0.000 1.016 17 D CA 0.105 53.670 54.000 -0.725 0.000 0.870 17 D CB 0.230 40.022 40.800 -1.681 0.000 0.917 17 D HN 0.058 nan 8.370 nan 0.000 0.524 18 A N 0.840 123.607 122.820 -0.087 0.000 2.462 18 A HA 0.227 4.547 4.320 -0.000 0.000 0.243 18 A C 0.690 178.347 177.584 0.121 0.000 1.076 18 A CA -0.194 51.942 52.037 0.165 0.000 0.773 18 A CB 0.216 19.383 19.000 0.279 0.000 1.010 18 A HN 0.072 nan 8.150 nan 0.000 0.493 19 M N 2.012 121.716 119.600 0.173 0.000 2.249 19 M HA 0.009 4.489 4.480 -0.000 0.000 0.340 19 M C 1.751 178.110 176.300 0.099 0.000 1.166 19 M CA -0.148 55.229 55.300 0.128 0.000 1.115 19 M CB 0.555 33.234 32.600 0.133 0.000 1.606 19 M HN 0.958 nan 8.290 nan 0.000 0.448 20 E N 2.806 123.048 120.200 0.070 0.000 2.153 20 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 20 E C 0.051 176.685 176.600 0.056 0.000 0.988 20 E CA 1.261 57.694 56.400 0.055 0.000 0.811 20 E CB -0.532 29.192 29.700 0.039 0.000 0.746 20 E HN 0.804 nan 8.360 nan 0.000 0.466 21 E N -0.234 120.002 120.200 0.061 0.000 2.314 21 E HA 0.389 4.739 4.350 -0.000 0.000 0.262 21 E C 0.663 177.306 176.600 0.071 0.000 1.093 21 E CA -0.330 56.104 56.400 0.057 0.000 0.908 21 E CB 0.728 30.457 29.700 0.049 0.000 1.091 21 E HN 0.083 nan 8.360 nan 0.000 0.425 22 G N 1.617 110.457 108.800 0.066 0.000 2.296 22 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.282 22 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.282 22 G C 0.764 175.720 174.900 0.095 0.000 1.014 22 G CA 1.204 46.351 45.100 0.079 0.000 0.812 22 G HN 0.733 nan 8.290 nan 0.000 0.508 23 R N -0.740 119.811 120.500 0.084 0.000 2.397 23 R HA 0.358 4.698 4.340 -0.000 0.000 0.241 23 R C 0.885 177.218 176.300 0.055 0.000 0.914 23 R CA 0.941 57.093 56.100 0.087 0.000 1.071 23 R CB 0.152 30.506 30.300 0.090 0.000 1.116 23 R HN 0.363 nan 8.270 nan 0.000 0.524 24 D N 0.089 120.517 120.400 0.047 0.000 2.673 24 D HA 0.009 4.649 4.640 -0.000 0.000 0.278 24 D C 0.093 176.413 176.300 0.034 0.000 1.393 24 D CA -0.337 53.680 54.000 0.028 0.000 0.805 24 D CB 0.571 41.380 40.800 0.016 0.000 1.110 24 D HN 0.179 nan 8.370 nan 0.000 0.476 25 T N -2.943 111.643 114.554 0.054 0.000 2.652 25 T HA 0.082 4.432 4.350 -0.000 0.000 0.319 25 T C 1.238 175.962 174.700 0.040 0.000 1.029 25 T CA -0.360 61.775 62.100 0.057 0.000 0.990 25 T CB 1.118 70.044 68.868 0.096 0.000 1.098 25 T HN -0.175 nan 8.240 nan 0.000 0.520 26 E N 0.577 120.791 120.200 0.025 0.000 2.028 26 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 26 E C 2.617 179.219 176.600 0.003 0.000 0.988 26 E CA 1.576 57.977 56.400 0.002 0.000 0.799 26 E CB -1.270 28.412 29.700 -0.031 0.000 0.755 26 E HN 0.799 nan 8.360 nan 0.000 0.447 27 A N 1.243 124.028 122.820 -0.059 0.000 1.927 27 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 27 A C 2.646 180.273 177.584 0.071 0.000 1.185 27 A CA 2.037 54.013 52.037 -0.102 0.000 0.639 27 A CB -0.892 17.883 19.000 -0.375 0.000 0.820 27 A HN 0.151 nan 8.150 nan 0.000 0.451 28 V N -0.077 119.889 119.914 0.086 0.000 2.343 28 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 28 V C 2.452 178.584 176.094 0.063 0.000 1.051 28 V CA 2.401 64.758 62.300 0.097 0.000 1.036 28 V CB -0.687 31.182 31.823 0.077 0.000 0.654 28 V HN 0.574 nan 8.190 nan 0.000 0.451 29 K N -0.715 119.709 120.400 0.041 0.000 2.001 29 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 29 K C 2.236 178.841 176.600 0.007 0.000 1.048 29 K CA 1.798 58.086 56.287 0.001 0.000 0.932 29 K CB -0.379 32.125 32.500 0.007 0.000 0.715 29 K HN 0.516 nan 8.250 nan 0.000 0.437 30 H N 0.458 119.512 119.070 -0.027 0.000 2.251 30 H HA -0.204 4.352 4.556 -0.000 0.000 0.294 30 H C 1.892 177.212 175.328 -0.013 0.000 1.078 30 H CA 2.240 58.272 56.048 -0.027 0.000 1.246 30 H CB -0.412 29.334 29.762 -0.027 0.000 1.358 30 H HN 0.169 nan 8.280 nan 0.000 0.488 31 F N 0.831 120.757 119.950 -0.039 0.000 2.065 31 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 31 F C 2.221 177.943 175.800 -0.131 0.000 1.112 31 F CA 1.764 59.700 58.000 -0.106 0.000 1.212 31 F CB -0.809 38.116 39.000 -0.125 0.000 0.975 31 F HN 0.208 nan 8.300 nan 0.000 0.476 32 L N -0.247 120.798 121.223 -0.297 0.000 2.261 32 L HA -0.219 4.121 4.340 -0.000 0.000 0.216 32 L C 2.363 179.066 176.870 -0.279 0.000 1.114 32 L CA 1.927 56.564 54.840 -0.338 0.000 0.777 32 L CB -0.569 41.337 42.059 -0.256 0.000 0.910 32 L HN 0.382 nan 8.230 nan 0.000 0.440 33 E N -0.882 119.148 120.200 -0.282 0.000 2.290 33 E HA -0.093 4.257 4.350 -0.000 0.000 0.197 33 E C 1.825 178.241 176.600 -0.307 0.000 0.948 33 E CA 0.977 57.222 56.400 -0.259 0.000 0.895 33 E CB 0.405 29.983 29.700 -0.203 0.000 0.865 33 E HN 0.400 nan 8.360 nan 0.000 0.486 34 T N -3.791 110.521 114.554 -0.404 0.000 3.001 34 T HA 0.303 4.653 4.350 -0.000 0.000 0.251 34 T C 1.525 176.039 174.700 -0.311 0.000 1.040 34 T CA 0.577 62.447 62.100 -0.384 0.000 0.985 34 T CB 0.808 69.318 68.868 -0.596 0.000 1.011 34 T HN 0.269 nan 8.240 nan 0.000 0.509 35 G N 2.185 110.736 108.800 -0.414 0.000 2.212 35 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.266 35 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.266 35 G C -0.099 174.807 174.900 0.011 0.000 0.978 35 G CA 0.483 45.332 45.100 -0.419 0.000 0.632 35 G HN 1.052 nan 8.290 nan 0.000 0.537 36 E N 0.027 120.294 120.200 0.112 0.000 2.231 36 E HA 0.566 4.916 4.350 -0.000 0.000 0.277 36 E C -0.308 176.552 176.600 0.434 0.000 0.999 36 E CA -1.002 55.569 56.400 0.285 0.000 0.827 36 E CB 1.001 30.822 29.700 0.201 0.000 1.101 36 E HN 0.111 nan 8.360 nan 0.000 0.393 37 N N 3.348 122.226 118.700 0.297 0.000 2.500 37 N HA 0.002 4.742 4.740 -0.000 0.000 0.236 37 N C 0.674 176.233 175.510 0.082 0.000 1.022 37 N CA -0.436 52.694 53.050 0.134 0.000 0.935 37 N CB 1.392 39.877 38.487 -0.004 0.000 1.147 37 N HN 0.552 nan 8.380 nan 0.000 0.512 38 V N 2.036 121.934 119.914 -0.026 0.000 3.140 38 V HA -0.149 3.971 4.120 -0.000 0.000 0.269 38 V C 0.865 176.869 176.094 -0.149 0.000 1.149 38 V CA 1.257 63.465 62.300 -0.153 0.000 1.162 38 V CB -1.437 30.183 31.823 -0.338 0.000 0.756 38 V HN 0.518 nan 8.190 nan 0.000 0.523 39 Y N 0.329 120.651 120.300 0.036 0.000 2.490 39 Y HA 0.287 4.837 4.550 -0.000 0.000 0.285 39 Y C 1.473 177.411 175.900 0.064 0.000 1.117 39 Y CA -0.759 57.364 58.100 0.038 0.000 1.262 39 Y CB -0.540 37.935 38.460 0.026 0.000 1.043 39 Y HN 0.309 nan 8.280 nan 0.000 0.553 40 N N 2.629 121.460 118.700 0.220 0.000 2.294 40 N HA -0.126 4.614 4.740 -0.000 0.000 0.263 40 N C 0.491 176.124 175.510 0.205 0.000 1.281 40 N CA 0.836 54.011 53.050 0.208 0.000 0.846 40 N CB 0.212 38.833 38.487 0.224 0.000 1.061 40 N HN 0.249 nan 8.380 nan 0.000 0.478 41 E N -0.931 119.402 120.200 0.223 0.000 3.370 41 E HA -0.256 4.094 4.350 -0.000 0.000 0.291 41 E C -0.455 176.238 176.600 0.155 0.000 0.916 41 E CA 0.859 57.392 56.400 0.221 0.000 0.981 41 E CB -1.270 28.596 29.700 0.276 0.000 1.498 41 E HN 0.690 nan 8.360 nan 0.000 0.452 42 D N 0.566 121.058 120.400 0.154 0.000 2.359 42 D HA 0.139 4.779 4.640 -0.000 0.000 0.250 42 D C -1.526 174.843 176.300 0.115 0.000 1.264 42 D CA -2.209 51.877 54.000 0.143 0.000 0.911 42 D CB 0.964 41.890 40.800 0.210 0.000 1.056 42 D HN -0.094 nan 8.370 nan 0.000 0.499 43 P HA -0.155 nan 4.420 nan 0.000 0.217 43 P C 1.046 178.388 177.300 0.070 0.000 1.148 43 P CA 0.901 64.046 63.100 0.075 0.000 0.828 43 P CB 0.288 32.032 31.700 0.073 0.000 0.783 44 E N -1.164 119.083 120.200 0.079 0.000 2.160 44 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 44 E C 1.761 178.398 176.600 0.062 0.000 0.991 44 E CA 1.144 57.587 56.400 0.072 0.000 0.810 44 E CB -0.454 29.298 29.700 0.087 0.000 0.742 44 E HN 0.319 nan 8.360 nan 0.000 0.466 45 I N 0.052 120.666 120.570 0.073 0.000 3.039 45 I HA -0.079 4.091 4.170 -0.000 0.000 0.270 45 I C 2.205 178.322 176.117 -0.000 0.000 1.150 45 I CA 0.229 61.535 61.300 0.010 0.000 1.448 45 I CB -0.210 37.770 38.000 -0.033 0.000 1.197 45 I HN -0.029 nan 8.210 nan 0.000 0.450 46 L N 0.886 122.140 121.223 0.052 0.000 2.095 46 L HA -0.316 4.024 4.340 -0.000 0.000 0.229 46 L C -0.385 176.495 176.870 0.017 0.000 1.097 46 L CA 2.186 57.088 54.840 0.103 0.000 0.813 46 L CB -2.322 39.789 42.059 0.087 0.000 0.907 46 L HN 0.220 nan 8.230 nan 0.000 0.445 47 P HA -0.201 nan 4.420 nan 0.000 0.214 47 P C 1.455 178.661 177.300 -0.156 0.000 1.163 47 P CA 1.445 64.493 63.100 -0.087 0.000 0.883 47 P CB -0.008 31.676 31.700 -0.027 0.000 0.788 48 E N -0.458 119.676 120.200 -0.110 0.000 2.204 48 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 48 E C 1.830 178.334 176.600 -0.161 0.000 0.990 48 E CA 1.005 57.333 56.400 -0.120 0.000 0.821 48 E CB -0.408 29.234 29.700 -0.095 0.000 0.750 48 E HN 0.048 nan 8.360 nan 0.000 0.477 49 A N 1.346 124.069 122.820 -0.162 0.000 1.858 49 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 49 A C 2.059 179.409 177.584 -0.390 0.000 1.190 49 A CA 1.708 53.666 52.037 -0.132 0.000 0.617 49 A CB -0.670 18.375 19.000 0.076 0.000 0.827 49 A HN 0.425 nan 8.150 nan 0.000 0.443 50 E N -0.193 119.458 120.200 -0.916 0.000 2.130 50 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 50 E C 1.904 178.143 176.600 -0.602 0.000 0.998 50 E CA 1.596 57.060 56.400 -1.559 0.000 0.806 50 E CB -0.129 28.642 29.700 -1.549 0.000 0.738 50 E HN 0.763 nan 8.360 nan 0.000 0.459 51 E N -0.116 119.870 120.200 -0.357 0.000 2.072 51 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 51 E C 2.134 178.650 176.600 -0.139 0.000 0.985 51 E CA 0.665 56.951 56.400 -0.190 0.000 0.801 51 E CB -0.019 29.598 29.700 -0.138 0.000 0.750 51 E HN 0.191 nan 8.360 nan 0.000 0.452 52 L N 0.274 121.423 121.223 -0.124 0.000 2.046 52 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 52 L C 2.218 179.079 176.870 -0.016 0.000 1.077 52 L CA 1.572 56.375 54.840 -0.060 0.000 0.747 52 L CB -0.576 41.459 42.059 -0.039 0.000 0.896 52 L HN 0.186 nan 8.230 nan 0.000 0.432 53 Y N -0.030 120.199 120.300 -0.119 0.000 2.109 53 Y HA -0.210 4.340 4.550 -0.000 0.000 0.285 53 Y C 2.405 178.299 175.900 -0.010 0.000 1.131 53 Y CA 1.583 59.674 58.100 -0.016 0.000 1.121 53 Y CB -0.748 37.761 38.460 0.082 0.000 0.987 53 Y HN 0.141 nan 8.280 nan 0.000 0.495 54 A N -0.203 122.523 122.820 -0.157 0.000 2.032 54 A HA -0.143 4.177 4.320 -0.000 0.000 0.221 54 A C 2.304 179.764 177.584 -0.207 0.000 1.165 54 A CA 1.845 53.764 52.037 -0.196 0.000 0.645 54 A CB -1.550 17.414 19.000 -0.060 0.000 0.807 54 A HN 0.642 nan 8.150 nan 0.000 0.453 55 G N -2.763 105.938 108.800 -0.165 0.000 2.796 55 G HA2 0.205 4.165 3.960 -0.000 0.000 0.210 55 G HA3 0.205 4.165 3.960 -0.000 0.000 0.210 55 G C 1.268 176.089 174.900 -0.132 0.000 1.146 55 G CA 0.482 45.503 45.100 -0.132 0.000 0.779 55 G HN 0.347 nan 8.290 nan 0.000 0.535 56 M N -0.333 119.177 119.600 -0.150 0.000 2.449 56 M HA 0.190 4.670 4.480 -0.000 0.000 0.262 56 M C 1.339 177.560 176.300 -0.130 0.000 1.152 56 M CA 0.546 55.778 55.300 -0.115 0.000 1.104 56 M CB 0.679 33.241 32.600 -0.063 0.000 1.416 56 M HN 0.348 nan 8.290 nan 0.000 0.519 57 C N -1.896 117.247 119.300 -0.262 0.000 3.913 57 C HA 0.139 4.599 4.460 -0.000 0.000 0.535 57 C C 2.620 177.431 174.990 -0.299 0.000 1.470 57 C CA 0.314 59.210 59.018 -0.204 0.000 2.358 57 C CB -0.451 27.257 27.740 -0.054 0.000 3.527 57 C HN 0.545 nan 8.230 nan 0.000 0.611 58 S N 2.852 118.199 115.700 -0.588 0.000 2.400 58 S HA -0.157 4.313 4.470 -0.000 0.000 0.234 58 S C 1.948 176.456 174.600 -0.154 0.000 1.049 58 S CA 2.228 60.222 58.200 -0.344 0.000 1.039 58 S CB -1.318 61.711 63.200 -0.286 0.000 0.856 58 S HN 0.716 nan 8.310 nan 0.000 0.465 59 G N 0.172 108.875 108.800 -0.162 0.000 2.469 59 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 59 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 59 G C 1.472 176.306 174.900 -0.110 0.000 1.150 59 G CA 1.219 46.246 45.100 -0.122 0.000 0.763 59 G HN 0.668 nan 8.290 nan 0.000 0.561 60 C N -1.561 117.657 119.300 -0.136 0.000 2.609 60 C HA 0.328 4.788 4.460 -0.000 0.000 0.305 60 C C 2.056 176.873 174.990 -0.289 0.000 1.319 60 C CA -0.057 58.830 59.018 -0.218 0.000 1.793 60 C CB -0.452 27.110 27.740 -0.297 0.000 2.260 60 C HN 0.488 nan 8.230 nan 0.000 0.535 61 H N 0.430 119.516 119.070 0.027 0.000 2.622 61 H HA 0.319 4.875 4.556 -0.000 0.000 0.269 61 H C 1.237 176.648 175.328 0.138 0.000 0.977 61 H CA 1.284 57.396 56.048 0.107 0.000 1.179 61 H CB 0.403 30.282 29.762 0.196 0.000 1.458 61 H HN 0.548 nan 8.280 nan 0.000 0.531 62 G N 0.271 109.174 108.800 0.171 0.000 2.629 62 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.686 62 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.686 62 G C 0.233 175.256 174.900 0.205 0.000 1.232 62 G CA -0.096 45.099 45.100 0.158 0.000 0.803 62 G HN 0.367 nan 8.290 nan 0.000 0.638 63 H N 0.129 119.148 119.070 -0.085 0.000 2.426 63 H HA -0.052 4.504 4.556 -0.000 0.000 0.298 63 H C 1.271 176.434 175.328 -0.276 0.000 1.107 63 H CA 2.433 58.290 56.048 -0.319 0.000 1.298 63 H CB 0.052 29.391 29.762 -0.705 0.000 1.377 63 H HN 0.565 nan 8.280 nan 0.000 0.519 64 Y N -1.726 118.781 120.300 0.345 0.000 2.696 64 Y HA 0.500 5.050 4.550 -0.000 0.000 0.255 64 Y C 1.083 177.027 175.900 0.073 0.000 1.103 64 Y CA -0.350 57.835 58.100 0.141 0.000 1.126 64 Y CB -0.282 38.236 38.460 0.096 0.000 1.197 64 Y HN 0.238 nan 8.280 nan 0.000 0.574 65 A N 0.969 123.997 122.820 0.348 0.000 2.799 65 A HA -0.307 4.013 4.320 -0.000 0.000 0.287 65 A C 1.659 179.350 177.584 0.177 0.000 1.484 65 A CA 1.446 53.649 52.037 0.275 0.000 0.813 65 A CB -1.484 17.543 19.000 0.045 0.000 1.009 65 A HN 0.607 nan 8.150 nan 0.000 0.545 66 E N 0.221 120.545 120.200 0.206 0.000 2.502 66 E HA 0.357 4.707 4.350 -0.000 0.000 0.194 66 E C 0.936 177.621 176.600 0.142 0.000 1.062 66 E CA 0.885 57.379 56.400 0.157 0.000 0.867 66 E CB -0.812 29.000 29.700 0.187 0.000 0.888 66 E HN 2.331 nan 8.360 nan 0.000 0.510 67 G N 0.733 109.643 108.800 0.184 0.000 2.721 67 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 67 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 67 G C -0.629 174.341 174.900 0.116 0.000 1.236 67 G CA 0.001 45.205 45.100 0.173 0.000 0.786 67 G HN 0.344 nan 8.290 nan 0.000 0.616 68 K N 0.258 120.700 120.400 0.071 0.000 1.736 68 K HA 0.424 4.744 4.320 -0.000 0.000 0.307 68 K C 1.912 178.502 176.600 -0.018 0.000 0.932 68 K CA -0.144 56.156 56.287 0.022 0.000 0.437 68 K CB -0.368 32.136 32.500 0.007 0.000 3.354 68 K HN 0.323 nan 8.250 nan 0.000 1.196 69 I N 2.019 122.551 120.570 -0.063 0.000 2.208 69 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 69 I C 1.382 177.443 176.117 -0.094 0.000 1.097 69 I CA 1.604 62.859 61.300 -0.076 0.000 1.363 69 I CB -0.363 37.576 38.000 -0.101 0.000 1.051 69 I HN 0.470 nan 8.210 nan 0.000 0.413 70 G N 0.392 109.072 108.800 -0.201 0.000 2.488 70 G HA2 0.430 4.390 3.960 -0.000 0.000 0.318 70 G HA3 0.430 4.390 3.960 -0.000 0.000 0.318 70 G C -2.541 172.379 174.900 0.033 0.000 1.188 70 G CA -1.006 43.974 45.100 -0.201 0.000 0.944 70 G HN -0.044 nan 8.290 nan 0.000 0.495 71 P HA 0.163 nan 4.420 nan 0.000 0.270 71 P C 0.522 178.011 177.300 0.315 0.000 1.223 71 P CA 0.055 63.296 63.100 0.235 0.000 0.785 71 P CB 0.759 32.596 31.700 0.228 0.000 0.923 72 G N 1.057 109.961 108.800 0.174 0.000 2.483 72 G HA2 0.299 4.259 3.960 -0.000 0.000 0.248 72 G HA3 0.299 4.259 3.960 -0.000 0.000 0.248 72 G C 0.253 175.151 174.900 -0.002 0.000 1.248 72 G CA -0.360 44.812 45.100 0.120 0.000 0.838 72 G HN 0.380 nan 8.290 nan 0.000 0.566 73 L N 1.250 122.444 121.223 -0.048 0.000 2.906 73 L HA 0.196 4.536 4.340 -0.000 0.000 0.255 73 L C 1.273 178.005 176.870 -0.231 0.000 1.166 73 L CA -0.232 54.495 54.840 -0.187 0.000 0.977 73 L CB 0.016 42.022 42.059 -0.089 0.000 1.313 73 L HN 0.716 nan 8.230 nan 0.000 0.549 74 N N -0.664 117.952 118.700 -0.140 0.000 2.380 74 N HA 0.124 4.864 4.740 -0.000 0.000 0.255 74 N C -0.466 175.053 175.510 0.014 0.000 1.158 74 N CA -0.258 52.765 53.050 -0.045 0.000 0.878 74 N CB 0.105 38.576 38.487 -0.027 0.000 1.138 74 N HN 0.255 nan 8.380 nan 0.000 0.509 75 D N -2.424 117.924 120.400 -0.087 0.000 2.610 75 D HA 0.406 5.046 4.640 -0.000 0.000 0.271 75 D C 0.300 176.594 176.300 -0.011 0.000 1.174 75 D CA -0.856 53.160 54.000 0.026 0.000 0.949 75 D CB 0.779 41.561 40.800 -0.030 0.000 1.430 75 D HN -0.070 nan 8.370 nan 0.000 0.467 76 A N -0.836 122.094 122.820 0.184 0.000 2.172 76 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 76 A C 0.387 177.958 177.584 -0.021 0.000 1.154 76 A CA 0.621 52.775 52.037 0.194 0.000 0.701 76 A CB -0.884 18.285 19.000 0.283 0.000 0.789 76 A HN 0.491 nan 8.150 nan 0.000 0.465 77 Y N -0.966 119.193 120.300 -0.235 0.000 2.304 77 Y HA 0.437 4.987 4.550 -0.000 0.000 0.328 77 Y C -1.037 174.611 175.900 -0.420 0.000 1.123 77 Y CA -1.296 56.691 58.100 -0.189 0.000 1.218 77 Y CB 0.363 38.761 38.460 -0.102 0.000 1.207 77 Y HN 0.250 nan 8.280 nan 0.000 0.495 78 W N 5.027 125.696 121.300 -1.051 0.000 2.839 78 W HA 0.318 4.978 4.660 -0.000 0.000 0.334 78 W C 0.872 176.840 176.519 -0.918 0.000 1.064 78 W CA -0.655 56.268 57.345 -0.704 0.000 1.236 78 W CB 2.003 31.302 29.460 -0.269 0.000 1.405 78 W HN 0.460 nan 8.180 nan 0.000 0.478 79 T N 0.546 114.925 114.554 -0.292 0.000 2.788 79 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 79 T C 0.011 174.480 174.700 -0.385 0.000 1.044 79 T CA 1.437 63.378 62.100 -0.264 0.000 1.139 79 T CB -0.312 68.426 68.868 -0.218 0.000 0.867 79 T HN 0.180 nan 8.240 nan 0.000 0.454 80 Y N 1.355 121.693 120.300 0.063 0.000 2.842 80 Y HA 0.281 4.831 4.550 -0.000 0.000 0.334 80 Y C -1.567 174.342 175.900 0.015 0.000 1.019 80 Y CA -3.078 55.048 58.100 0.043 0.000 1.258 80 Y CB 1.028 39.511 38.460 0.039 0.000 1.106 80 Y HN 0.026 nan 8.280 nan 0.000 0.545 81 P HA -0.305 nan 4.420 nan 0.000 0.222 81 P C 1.573 178.869 177.300 -0.007 0.000 1.154 81 P CA 2.239 65.386 63.100 0.079 0.000 0.874 81 P CB 0.196 31.942 31.700 0.077 0.000 0.787 82 G N -0.555 108.247 108.800 0.004 0.000 2.535 82 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 82 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 82 G C 1.401 176.174 174.900 -0.210 0.000 1.122 82 G CA 0.247 45.316 45.100 -0.053 0.000 0.769 82 G HN 0.271 nan 8.290 nan 0.000 0.549 83 N N 1.157 119.604 118.700 -0.422 0.000 2.571 83 N HA -0.033 4.707 4.740 -0.000 0.000 0.189 83 N C 2.053 176.775 175.510 -1.314 0.000 1.154 83 N CA 0.873 53.396 53.050 -0.879 0.000 0.907 83 N CB -0.036 37.806 38.487 -1.075 0.000 0.977 83 N HN 0.747 nan 8.380 nan 0.000 0.449 84 E N -0.119 119.553 120.200 -0.880 0.000 2.418 84 E HA -0.071 4.279 4.350 -0.000 0.000 0.197 84 E C 0.387 176.933 176.600 -0.091 0.000 1.026 84 E CA 0.491 56.678 56.400 -0.356 0.000 0.862 84 E CB -0.163 29.564 29.700 0.046 0.000 0.799 84 E HN 0.158 nan 8.360 nan 0.000 0.518 85 T N -2.172 112.284 114.554 -0.164 0.000 2.932 85 T HA 0.192 4.542 4.350 -0.000 0.000 0.289 85 T C 0.263 174.946 174.700 -0.028 0.000 1.039 85 T CA -0.858 61.233 62.100 -0.014 0.000 1.024 85 T CB 1.874 70.749 68.868 0.012 0.000 1.090 85 T HN -0.234 nan 8.240 nan 0.000 0.496 86 D N 0.940 121.397 120.400 0.095 0.000 2.269 86 D HA -0.029 4.611 4.640 -0.000 0.000 0.208 86 D C 2.139 178.663 176.300 0.374 0.000 0.963 86 D CA 0.572 54.666 54.000 0.157 0.000 0.864 86 D CB 0.018 40.944 40.800 0.210 0.000 0.936 86 D HN 0.357 nan 8.370 nan 0.000 0.505 87 V N 0.943 121.067 119.914 0.350 0.000 2.307 87 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 87 V C 2.518 178.839 176.094 0.377 0.000 1.045 87 V CA 2.037 64.590 62.300 0.421 0.000 1.024 87 V CB -0.775 31.090 31.823 0.069 0.000 0.651 87 V HN 0.213 nan 8.190 nan 0.000 0.449 88 G N -0.634 108.258 108.800 0.154 0.000 2.453 88 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 88 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 88 G C 1.653 176.574 174.900 0.035 0.000 1.201 88 G CA 1.003 46.143 45.100 0.067 0.000 0.784 88 G HN 0.400 nan 8.290 nan 0.000 0.545 89 L N -0.595 120.585 121.223 -0.073 0.000 2.051 89 L HA -0.153 4.187 4.340 -0.000 0.000 0.214 89 L C 2.616 179.502 176.870 0.028 0.000 1.076 89 L CA 2.110 56.872 54.840 -0.130 0.000 0.758 89 L CB -0.343 41.583 42.059 -0.222 0.000 0.890 89 L HN 0.295 nan 8.230 nan 0.000 0.433 90 F N 0.372 120.343 119.950 0.035 0.000 2.069 90 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 90 F C 2.612 178.497 175.800 0.141 0.000 1.113 90 F CA 2.006 60.060 58.000 0.090 0.000 1.214 90 F CB -0.479 38.669 39.000 0.248 0.000 0.978 90 F HN 0.035 nan 8.300 nan 0.000 0.474 91 S N -0.210 115.620 115.700 0.216 0.000 2.365 91 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 91 S C 1.957 176.537 174.600 -0.034 0.000 1.039 91 S CA 1.953 60.224 58.200 0.118 0.000 1.033 91 S CB -0.962 62.384 63.200 0.242 0.000 0.887 91 S HN 0.528 nan 8.310 nan 0.000 0.447 92 T N 2.467 116.988 114.554 -0.056 0.000 2.684 92 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 92 T C 1.738 176.371 174.700 -0.113 0.000 1.036 92 T CA 1.148 63.183 62.100 -0.109 0.000 1.148 92 T CB -0.438 68.367 68.868 -0.106 0.000 0.863 92 T HN 0.109 nan 8.240 nan 0.000 0.436 93 L N -0.458 120.685 121.223 -0.132 0.000 2.017 93 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 93 L C 2.145 178.910 176.870 -0.175 0.000 1.073 93 L CA 1.593 56.349 54.840 -0.141 0.000 0.745 93 L CB -0.850 41.125 42.059 -0.139 0.000 0.894 93 L HN 0.254 nan 8.230 nan 0.000 0.432 94 Y N 0.086 120.126 120.300 -0.432 0.000 2.070 94 Y HA -0.142 4.408 4.550 -0.000 0.000 0.279 94 Y C 2.316 178.140 175.900 -0.126 0.000 1.134 94 Y CA 1.904 59.793 58.100 -0.352 0.000 1.113 94 Y CB -0.785 37.293 38.460 -0.636 0.000 0.981 94 Y HN 0.129 nan 8.280 nan 0.000 0.487 95 G N -0.772 108.018 108.800 -0.016 0.000 2.650 95 G HA2 0.307 4.266 3.960 -0.000 0.000 0.214 95 G HA3 0.307 4.266 3.960 -0.000 0.000 0.214 95 G C 0.665 175.514 174.900 -0.085 0.000 1.136 95 G CA 0.525 45.609 45.100 -0.026 0.000 0.789 95 G HN 0.889 nan 8.290 nan 0.000 0.536 96 G N -1.234 107.494 108.800 -0.121 0.000 2.860 96 G HA2 0.306 4.266 3.960 -0.000 0.000 0.553 96 G HA3 0.306 4.266 3.960 -0.000 0.000 0.553 96 G C 0.357 175.189 174.900 -0.114 0.000 1.439 96 G CA -0.100 44.928 45.100 -0.120 0.000 0.879 96 G HN 1.228 nan 8.290 nan 0.000 0.545 97 A N -0.810 121.956 122.820 -0.090 0.000 3.324 97 A HA 1.027 5.347 4.320 -0.000 0.000 0.196 97 A C 1.221 178.796 177.584 -0.016 0.000 1.506 97 A CA 1.465 53.438 52.037 -0.107 0.000 1.687 97 A CB 0.180 19.144 19.000 -0.059 0.000 1.570 97 A HN 2.615 nan 8.150 nan 0.000 0.533 98 T N -3.923 110.667 114.554 0.060 0.000 2.919 98 T HA 0.579 4.929 4.350 -0.000 0.000 0.282 98 T C 0.993 175.721 174.700 0.046 0.000 1.020 98 T CA 0.669 62.808 62.100 0.064 0.000 0.994 98 T CB 0.798 69.732 68.868 0.110 0.000 1.180 98 T HN 2.479 nan 8.240 nan 0.000 0.566 99 G N 0.943 109.762 108.800 0.031 0.000 2.602 99 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.306 99 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.306 99 G C 0.698 175.594 174.900 -0.006 0.000 1.301 99 G CA 0.741 45.850 45.100 0.014 0.000 0.974 99 G HN 0.975 nan 8.290 nan 0.000 0.547 100 Q N -0.661 119.130 119.800 -0.014 0.000 2.541 100 Q HA 0.069 4.409 4.340 -0.000 0.000 0.215 100 Q C 1.392 177.371 176.000 -0.036 0.000 0.977 100 Q CA 0.817 56.599 55.803 -0.035 0.000 0.934 100 Q CB 0.010 28.720 28.738 -0.047 0.000 0.988 100 Q HN 0.407 nan 8.270 nan 0.000 0.521 101 M N 1.217 120.811 119.600 -0.010 0.000 2.664 101 M HA 0.284 4.764 4.480 -0.000 0.000 0.332 101 M C -0.143 176.129 176.300 -0.046 0.000 1.354 101 M CA -0.368 54.934 55.300 0.003 0.000 1.399 101 M CB 0.314 32.952 32.600 0.064 0.000 1.224 101 M HN -0.000 nan 8.290 nan 0.000 0.479 102 G N 4.216 112.961 108.800 -0.093 0.000 2.531 102 G HA2 0.663 4.623 3.960 -0.000 0.000 0.313 102 G HA3 0.663 4.623 3.960 -0.000 0.000 0.313 102 G C -2.935 171.830 174.900 -0.225 0.000 1.238 102 G CA -1.501 43.506 45.100 -0.155 0.000 0.994 102 G HN 0.452 nan 8.290 nan 0.000 0.493 103 P HA 0.139 nan 4.420 nan 0.000 0.268 103 P C 0.496 177.440 177.300 -0.593 0.000 1.205 103 P CA 0.006 62.809 63.100 -0.495 0.000 0.771 103 P CB 0.705 31.988 31.700 -0.695 0.000 0.858 104 M N 1.411 120.735 119.600 -0.460 0.000 2.371 104 M HA 0.091 4.571 4.480 -0.000 0.000 0.246 104 M C 1.354 177.499 176.300 -0.259 0.000 1.103 104 M CA 0.284 55.391 55.300 -0.323 0.000 1.010 104 M CB -0.570 31.935 32.600 -0.157 0.000 1.457 104 M HN 0.577 nan 8.290 nan 0.000 0.486 105 W N -0.291 120.822 121.300 -0.313 0.000 2.421 105 W HA 0.061 4.721 4.660 -0.000 0.000 0.270 105 W C 1.204 177.648 176.519 -0.125 0.000 1.233 105 W CA 0.929 58.127 57.345 -0.245 0.000 1.226 105 W CB -1.397 27.727 29.460 -0.561 0.000 1.121 105 W HN 0.284 nan 8.180 nan 0.000 0.579 106 G N 0.412 109.072 108.800 -0.234 0.000 2.777 106 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.211 106 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.211 106 G C 1.308 176.169 174.900 -0.066 0.000 1.149 106 G CA 0.750 45.789 45.100 -0.103 0.000 0.785 106 G HN 0.251 nan 8.290 nan 0.000 0.536 107 S N -0.716 114.926 115.700 -0.096 0.000 2.559 107 S HA 0.437 4.907 4.470 -0.000 0.000 0.226 107 S C 0.157 174.748 174.600 -0.015 0.000 1.030 107 S CA -0.262 57.902 58.200 -0.060 0.000 0.956 107 S CB 0.535 63.675 63.200 -0.099 0.000 0.900 107 S HN 0.111 nan 8.310 nan 0.000 0.510 108 L N 1.606 122.840 121.223 0.018 0.000 2.409 108 L HA 0.520 4.860 4.340 -0.000 0.000 0.262 108 L C -0.004 176.934 176.870 0.114 0.000 0.992 108 L CA -0.841 54.029 54.840 0.051 0.000 0.817 108 L CB 2.225 44.307 42.059 0.039 0.000 1.350 108 L HN 0.056 nan 8.230 nan 0.000 0.411 109 T N -1.622 112.999 114.554 0.110 0.000 2.899 109 T HA 0.303 4.653 4.350 -0.000 0.000 0.284 109 T C 1.073 175.883 174.700 0.184 0.000 1.004 109 T CA -0.707 61.480 62.100 0.145 0.000 1.043 109 T CB 1.159 70.091 68.868 0.107 0.000 1.013 109 T HN 0.348 nan 8.240 nan 0.000 0.518 110 L N 1.121 122.480 121.223 0.226 0.000 2.197 110 L HA -0.043 4.297 4.340 -0.000 0.000 0.215 110 L C 2.228 179.221 176.870 0.205 0.000 1.095 110 L CA 1.862 56.866 54.840 0.273 0.000 0.764 110 L CB -1.109 41.089 42.059 0.230 0.000 0.897 110 L HN 0.926 nan 8.230 nan 0.000 0.436 111 D N -1.289 119.205 120.400 0.156 0.000 2.216 111 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 111 D C 2.016 178.355 176.300 0.065 0.000 0.960 111 D CA 0.551 54.641 54.000 0.150 0.000 0.861 111 D CB 0.194 41.081 40.800 0.146 0.000 0.985 111 D HN 0.347 nan 8.370 nan 0.000 0.493 112 E N -0.272 119.960 120.200 0.052 0.000 2.153 112 E HA -0.162 4.187 4.350 -0.000 0.000 0.194 112 E C 2.112 178.728 176.600 0.026 0.000 0.988 112 E CA 0.693 57.097 56.400 0.006 0.000 0.811 112 E CB -0.034 29.678 29.700 0.020 0.000 0.746 112 E HN 0.435 nan 8.360 nan 0.000 0.466 113 M N 0.461 120.116 119.600 0.092 0.000 2.067 113 M HA -0.174 4.305 4.480 -0.000 0.000 0.260 113 M C 2.388 178.742 176.300 0.090 0.000 1.069 113 M CA 1.402 56.771 55.300 0.114 0.000 1.117 113 M CB -0.333 32.395 32.600 0.215 0.000 1.334 113 M HN 0.136 nan 8.290 nan 0.000 0.407 114 L N -0.403 120.871 121.223 0.086 0.000 2.079 114 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 114 L C 2.636 179.524 176.870 0.030 0.000 1.081 114 L CA 1.349 56.210 54.840 0.035 0.000 0.752 114 L CB -0.641 41.485 42.059 0.112 0.000 0.896 114 L HN 0.326 nan 8.230 nan 0.000 0.433 115 R N -0.955 119.475 120.500 -0.115 0.000 2.090 115 R HA -0.070 4.270 4.340 -0.000 0.000 0.228 115 R C 2.232 178.514 176.300 -0.031 0.000 1.110 115 R CA 1.631 57.588 56.100 -0.239 0.000 0.973 115 R CB -0.597 29.472 30.300 -0.385 0.000 0.869 115 R HN 0.351 nan 8.270 nan 0.000 0.440 116 T N 1.701 116.268 114.554 0.022 0.000 2.701 116 T HA -0.108 4.241 4.350 -0.000 0.000 0.263 116 T C 1.965 176.738 174.700 0.122 0.000 1.040 116 T CA 1.297 63.465 62.100 0.114 0.000 1.147 116 T CB -0.135 68.802 68.868 0.114 0.000 0.865 116 T HN 0.147 nan 8.240 nan 0.000 0.426 117 M N 1.212 120.846 119.600 0.057 0.000 2.143 117 M HA -0.172 4.308 4.480 -0.000 0.000 0.258 117 M C 2.782 179.077 176.300 -0.009 0.000 1.071 117 M CA 1.779 57.079 55.300 -0.000 0.000 1.088 117 M CB -0.596 31.987 32.600 -0.027 0.000 1.360 117 M HN 0.339 nan 8.290 nan 0.000 0.404 118 A N -0.156 122.698 122.820 0.056 0.000 1.908 118 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 118 A C 2.031 179.689 177.584 0.124 0.000 1.181 118 A CA 1.359 53.455 52.037 0.098 0.000 0.627 118 A CB -1.261 17.827 19.000 0.147 0.000 0.818 118 A HN 0.822 nan 8.150 nan 0.000 0.445 119 W N 0.651 121.930 121.300 -0.035 0.000 2.381 119 W HA -0.148 4.512 4.660 -0.000 0.000 0.301 119 W C 1.834 178.269 176.519 -0.141 0.000 1.205 119 W CA 1.868 59.185 57.345 -0.047 0.000 1.285 119 W CB -0.126 29.293 29.460 -0.068 0.000 1.133 119 W HN 0.211 nan 8.180 nan 0.000 0.521 120 V N 1.813 121.622 119.914 -0.175 0.000 2.287 120 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 120 V C 2.659 178.567 176.094 -0.310 0.000 1.053 120 V CA 2.021 64.137 62.300 -0.307 0.000 1.027 120 V CB -0.870 30.855 31.823 -0.164 0.000 0.646 120 V HN 0.074 nan 8.190 nan 0.000 0.447 121 R N -0.492 119.836 120.500 -0.286 0.000 2.096 121 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 121 R C 2.203 178.508 176.300 0.008 0.000 1.127 121 R CA 1.792 57.680 56.100 -0.352 0.000 0.968 121 R CB -1.190 28.869 30.300 -0.400 0.000 0.861 121 R HN 0.683 nan 8.270 nan 0.000 0.440 122 H N 0.719 119.708 119.070 -0.136 0.000 2.421 122 H HA 0.064 4.620 4.556 -0.000 0.000 0.298 122 H C 1.646 176.846 175.328 -0.214 0.000 1.087 122 H CA 1.159 57.169 56.048 -0.064 0.000 1.330 122 H CB -0.142 29.405 29.762 -0.359 0.000 1.388 122 H HN 0.038 nan 8.280 nan 0.000 0.526 123 L N 0.327 121.184 121.223 -0.611 0.000 2.610 123 L HA -0.064 4.276 4.340 -0.000 0.000 0.232 123 L C 0.194 176.953 176.870 -0.184 0.000 1.149 123 L CA -0.273 54.071 54.840 -0.826 0.000 0.872 123 L CB -0.498 41.024 42.059 -0.894 0.000 0.992 123 L HN 0.298 nan 8.230 nan 0.000 0.447 124 Y N 1.483 121.764 120.300 -0.031 0.000 2.620 124 Y HA -0.094 4.456 4.550 -0.000 0.000 0.330 124 Y C 1.463 177.523 175.900 0.267 0.000 1.186 124 Y CA -0.096 58.101 58.100 0.161 0.000 1.467 124 Y CB 0.662 39.331 38.460 0.348 0.000 1.262 124 Y HN 0.054 nan 8.280 nan 0.000 0.550 125 T N 2.256 116.665 114.554 -0.242 0.000 3.243 125 T HA 0.493 4.843 4.350 -0.000 0.000 0.264 125 T C 0.521 174.937 174.700 -0.473 0.000 1.000 125 T CA -0.017 61.952 62.100 -0.218 0.000 0.901 125 T CB -0.521 68.289 68.868 -0.098 0.000 1.083 125 T HN 0.729 nan 8.240 nan 0.000 0.559 126 G N 0.089 108.191 108.800 -1.164 0.000 2.705 126 G HA2 0.500 4.460 3.960 -0.000 0.000 0.299 126 G HA3 0.500 4.460 3.960 -0.000 0.000 0.299 126 G C -1.206 173.581 174.900 -0.188 0.000 1.315 126 G CA -0.699 43.871 45.100 -0.883 0.000 1.045 126 G HN 0.260 nan 8.290 nan 0.000 0.517 127 D N -0.437 119.985 120.400 0.038 0.000 2.390 127 D HA 0.220 4.860 4.640 -0.000 0.000 0.249 127 D C -1.322 175.124 176.300 0.244 0.000 1.144 127 D CA -1.929 52.151 54.000 0.133 0.000 0.880 127 D CB 1.638 42.487 40.800 0.081 0.000 1.182 127 D HN -0.116 nan 8.370 nan 0.000 0.451 128 P HA -0.169 nan 4.420 nan 0.000 0.219 128 P C 0.747 178.073 177.300 0.044 0.000 1.144 128 P CA 1.497 64.775 63.100 0.296 0.000 0.806 128 P CB 0.241 32.153 31.700 0.353 0.000 0.771 129 K N -0.665 119.762 120.400 0.045 0.000 2.057 129 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 129 K C 1.400 177.956 176.600 -0.073 0.000 1.050 129 K CA 1.307 57.585 56.287 -0.015 0.000 0.935 129 K CB -0.459 32.048 32.500 0.011 0.000 0.715 129 K HN 0.210 nan 8.250 nan 0.000 0.439 130 D N 1.035 121.423 120.400 -0.019 0.000 2.348 130 D HA -0.055 4.585 4.640 -0.000 0.000 0.216 130 D C 0.514 176.587 176.300 -0.379 0.000 0.970 130 D CA 0.425 54.397 54.000 -0.046 0.000 0.889 130 D CB 0.004 40.906 40.800 0.170 0.000 0.912 130 D HN 0.113 nan 8.370 nan 0.000 0.524 131 A N 1.477 123.900 122.820 -0.662 0.000 3.052 131 A HA 0.118 4.438 4.320 -0.000 0.000 0.266 131 A C 1.733 178.448 177.584 -1.449 0.000 1.855 131 A CA -0.011 50.972 52.037 -1.757 0.000 1.473 131 A CB -0.647 17.465 19.000 -1.479 0.000 1.038 131 A HN 0.125 nan 8.150 nan 0.000 0.619 132 S N 0.015 115.158 115.700 -0.929 0.000 2.440 132 S HA -0.235 4.235 4.470 -0.000 0.000 0.240 132 S C 1.357 175.778 174.600 -0.298 0.000 1.014 132 S CA 1.414 59.361 58.200 -0.422 0.000 0.980 132 S CB -0.837 62.269 63.200 -0.155 0.000 0.775 132 S HN 1.038 nan 8.310 nan 0.000 0.499 133 W N 0.186 121.414 121.300 -0.120 0.000 2.905 133 W HA 0.603 5.263 4.660 -0.000 0.000 0.251 133 W C 0.096 176.573 176.519 -0.070 0.000 1.305 133 W CA -0.885 56.406 57.345 -0.090 0.000 1.465 133 W CB -0.468 28.923 29.460 -0.114 0.000 1.122 133 W HN 0.036 nan 8.180 nan 0.000 0.659 134 L N 2.330 123.291 121.223 -0.437 0.000 2.379 134 L HA 0.412 4.752 4.340 -0.000 0.000 0.269 134 L C 1.075 177.869 176.870 -0.127 0.000 1.084 134 L CA -0.831 53.874 54.840 -0.225 0.000 0.802 134 L CB 1.143 42.967 42.059 -0.392 0.000 1.175 134 L HN 0.091 nan 8.230 nan 0.000 0.448 135 T N -2.377 112.155 114.554 -0.036 0.000 2.881 135 T HA 0.235 4.585 4.350 -0.000 0.000 0.278 135 T C 0.728 175.415 174.700 -0.022 0.000 0.982 135 T CA -0.677 61.412 62.100 -0.018 0.000 0.989 135 T CB 0.737 69.615 68.868 0.016 0.000 1.058 135 T HN 0.503 nan 8.240 nan 0.000 0.529 136 D N 0.709 121.100 120.400 -0.015 0.000 2.123 136 D HA -0.092 4.548 4.640 -0.000 0.000 0.196 136 D C 1.875 178.183 176.300 0.014 0.000 0.992 136 D CA 1.440 55.435 54.000 -0.007 0.000 0.833 136 D CB -0.219 40.578 40.800 -0.005 0.000 0.954 136 D HN 0.730 nan 8.370 nan 0.000 0.455 137 E N 0.330 120.542 120.200 0.021 0.000 2.268 137 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 137 E C 2.051 178.685 176.600 0.056 0.000 0.995 137 E CA 0.611 57.032 56.400 0.034 0.000 0.836 137 E CB -0.065 29.653 29.700 0.030 0.000 0.763 137 E HN 0.422 nan 8.360 nan 0.000 0.491 138 Q N -0.010 119.825 119.800 0.058 0.000 2.123 138 Q HA 0.024 4.364 4.340 -0.000 0.000 0.196 138 Q C 1.786 177.864 176.000 0.129 0.000 0.958 138 Q CA 0.763 56.624 55.803 0.097 0.000 0.841 138 Q CB 0.053 28.840 28.738 0.082 0.000 0.915 138 Q HN 0.121 nan 8.270 nan 0.000 0.455 139 K N 0.932 121.370 120.400 0.064 0.000 2.097 139 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 139 K C 2.087 178.769 176.600 0.137 0.000 1.049 139 K CA 1.115 57.452 56.287 0.084 0.000 0.933 139 K CB -0.170 32.328 32.500 -0.004 0.000 0.717 139 K HN 0.124 nan 8.250 nan 0.000 0.442 140 A N 1.005 123.878 122.820 0.090 0.000 1.908 140 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 140 A C 2.115 179.753 177.584 0.089 0.000 1.181 140 A CA 1.942 54.023 52.037 0.075 0.000 0.627 140 A CB -0.752 18.280 19.000 0.052 0.000 0.818 140 A HN 0.423 nan 8.150 nan 0.000 0.445 141 G N -2.415 106.456 108.800 0.119 0.000 3.502 141 G HA2 0.392 4.352 3.960 -0.000 0.000 0.267 141 G HA3 0.392 4.352 3.960 -0.000 0.000 0.267 141 G C -0.062 174.932 174.900 0.158 0.000 1.090 141 G CA -0.308 44.860 45.100 0.113 0.000 0.795 141 G HN 0.297 nan 8.290 nan 0.000 0.535 142 F N 2.030 122.024 119.950 0.073 0.000 2.385 142 F HA 0.650 5.177 4.527 -0.000 0.000 0.336 142 F C 0.069 175.910 175.800 0.067 0.000 1.100 142 F CA -0.824 57.235 58.000 0.099 0.000 1.116 142 F CB 2.194 41.259 39.000 0.108 0.000 1.166 142 F HN -0.088 nan 8.300 nan 0.000 0.511 143 T N 6.865 120.720 114.554 -1.164 0.000 2.840 143 T HA 0.514 4.864 4.350 -0.000 0.000 0.287 143 T C -2.912 171.129 174.700 -1.098 0.000 0.991 143 T CA -2.324 59.290 62.100 -0.810 0.000 0.964 143 T CB 1.189 69.807 68.868 -0.417 0.000 0.954 143 T HN 0.358 nan 8.240 nan 0.000 0.438 144 P HA 0.077 nan 4.420 nan 0.000 0.261 144 P C -0.753 176.387 177.300 -0.267 0.000 1.173 144 P CA -0.053 62.910 63.100 -0.227 0.000 0.760 144 P CB 0.017 31.655 31.700 -0.103 0.000 0.783 145 F N 4.258 124.047 119.950 -0.269 0.000 2.471 145 F HA 0.240 4.767 4.527 -0.000 0.000 0.353 145 F C 0.530 176.169 175.800 -0.270 0.000 1.113 145 F CA 0.643 58.450 58.000 -0.321 0.000 1.262 145 F CB 0.576 39.378 39.000 -0.331 0.000 1.146 145 F HN 0.342 nan 8.300 nan 0.000 0.578 146 Q N 6.492 125.523 119.800 -1.282 0.000 2.403 146 Q HA 0.467 4.807 4.340 -0.000 0.000 0.267 146 Q C -3.031 172.271 176.000 -1.163 0.000 0.991 146 Q CA -1.742 53.515 55.803 -0.911 0.000 0.906 146 Q CB 1.569 30.027 28.738 -0.467 0.000 1.422 146 Q HN 0.417 nan 8.270 nan 0.000 0.400 147 P HA 0.000 nan 4.420 nan 0.000 0.216 147 P CA 0.000 62.734 63.100 -0.610 0.000 0.800 147 P CB 0.000 31.313 31.700 -0.645 0.000 0.726