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_H 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 0.000 177.431 177.584 -0.255 0.000 1.274 1 A CA 0.000 51.914 52.037 -0.204 0.000 0.836 1 A CB 0.000 18.897 19.000 -0.172 0.000 0.831 2 P HA 0.491 nan 4.420 nan 0.000 0.285 2 P C -0.798 176.079 177.300 -0.706 0.000 1.259 2 P CA -0.074 62.714 63.100 -0.521 0.000 0.794 2 P CB 0.877 32.192 31.700 -0.642 0.000 0.940 3 Q N 1.548 121.055 119.800 -0.488 0.000 2.300 3 Q HA 0.233 4.573 4.340 -0.001 0.000 0.280 3 Q C -0.819 174.760 176.000 -0.702 0.000 1.033 3 Q CA 0.974 56.466 55.803 -0.519 0.000 0.903 3 Q CB -0.163 28.435 28.738 -0.234 0.000 1.195 3 Q HN 0.352 nan 8.270 nan 0.000 0.386 4 F N 3.549 123.227 119.950 -0.454 0.000 2.325 4 F HA 0.435 4.962 4.527 -0.001 0.000 0.369 4 F C -0.706 174.876 175.800 -0.363 0.000 1.095 4 F CA -0.575 57.310 58.000 -0.192 0.000 1.082 4 F CB 0.386 39.466 39.000 0.134 0.000 1.289 4 F HN 0.384 nan 8.300 nan 0.000 0.462 5 F N 1.015 121.098 119.950 0.220 0.000 2.575 5 F HA 0.338 4.865 4.527 -0.001 0.000 0.330 5 F C 0.411 176.276 175.800 0.108 0.000 1.056 5 F CA -1.397 56.684 58.000 0.135 0.000 0.964 5 F CB 0.968 40.012 39.000 0.073 0.000 1.258 5 F HN 0.237 nan 8.300 nan 0.000 0.484 6 N N 2.551 121.430 118.700 0.298 0.000 2.452 6 N HA 0.043 4.783 4.740 -0.001 0.000 0.266 6 N C 1.145 176.710 175.510 0.092 0.000 1.175 6 N CA 0.038 53.176 53.050 0.148 0.000 0.945 6 N CB 0.708 39.261 38.487 0.109 0.000 1.063 6 N HN 0.779 nan 8.380 nan 0.000 0.472 7 I N 1.175 121.754 120.570 0.016 0.000 2.953 7 I HA -0.175 3.995 4.170 -0.001 0.000 0.271 7 I C 0.535 176.582 176.117 -0.115 0.000 1.286 7 I CA 0.963 62.222 61.300 -0.069 0.000 1.449 7 I CB -0.019 37.854 38.000 -0.212 0.000 1.086 7 I HN 0.348 nan 8.210 nan 0.000 0.483 8 I N 1.739 122.262 120.570 -0.079 0.000 3.345 8 I HA -0.035 4.135 4.170 -0.001 0.000 0.258 8 I C 1.668 177.785 176.117 -0.000 0.000 1.134 8 I CA 1.089 62.362 61.300 -0.045 0.000 1.457 8 I CB -0.280 37.691 38.000 -0.048 0.000 1.425 8 I HN 0.298 nan 8.210 nan 0.000 0.461 9 D N 0.037 120.443 120.400 0.009 0.000 2.340 9 D HA 0.166 4.806 4.640 -0.001 0.000 0.217 9 D C 1.693 177.994 176.300 0.003 0.000 1.081 9 D CA 0.601 54.609 54.000 0.012 0.000 0.842 9 D CB -0.180 40.633 40.800 0.022 0.000 0.934 9 D HN 0.340 nan 8.370 nan 0.000 0.511 10 G N 0.670 109.472 108.800 0.004 0.000 2.205 10 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.269 10 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.269 10 G C 0.490 175.398 174.900 0.015 0.000 0.977 10 G CA 0.888 45.954 45.100 -0.058 0.000 0.652 10 G HN 0.886 nan 8.290 nan 0.000 0.539 11 S N 1.324 117.090 115.700 0.110 0.000 2.564 11 S HA 0.555 5.025 4.470 -0.001 0.000 0.278 11 S C -1.501 173.305 174.600 0.344 0.000 1.333 11 S CA -0.717 57.589 58.200 0.177 0.000 1.048 11 S CB 1.809 65.076 63.200 0.111 0.000 0.900 11 S HN 0.382 nan 8.310 nan 0.000 0.505 12 P HA 0.080 nan 4.420 nan 0.000 0.266 12 P C -0.561 176.841 177.300 0.170 0.000 1.195 12 P CA -0.219 63.072 63.100 0.318 0.000 0.768 12 P CB 0.329 32.161 31.700 0.220 0.000 0.838 13 L N 2.774 124.064 121.223 0.112 0.000 2.360 13 L HA 0.190 4.530 4.340 -0.001 0.000 0.276 13 L C 1.160 177.989 176.870 -0.068 0.000 1.121 13 L CA -0.284 54.561 54.840 0.008 0.000 0.845 13 L CB -0.297 41.680 42.059 -0.135 0.000 1.143 13 L HN 0.386 nan 8.230 nan 0.000 0.452 14 N N 2.366 121.038 118.700 -0.047 0.000 2.406 14 N HA 0.150 4.890 4.740 -0.001 0.000 0.251 14 N C 0.282 175.736 175.510 -0.093 0.000 1.069 14 N CA -0.150 52.886 53.050 -0.025 0.000 0.947 14 N CB 0.464 38.919 38.487 -0.054 0.000 1.111 14 N HN 0.308 nan 8.380 nan 0.000 0.497 15 F N 0.879 120.778 119.950 -0.085 0.000 2.748 15 F HA 0.069 4.595 4.527 -0.000 0.000 0.299 15 F C 1.347 177.113 175.800 -0.057 0.000 1.154 15 F CA 0.151 58.093 58.000 -0.098 0.000 1.446 15 F CB 0.126 39.019 39.000 -0.179 0.000 1.112 15 F HN 0.478 nan 8.300 nan 0.000 0.584 16 D N -0.049 120.383 120.400 0.053 0.000 2.350 16 D HA -0.117 4.523 4.640 -0.001 0.000 0.216 16 D C 1.443 177.678 176.300 -0.109 0.000 0.968 16 D CA 0.891 54.883 54.000 -0.014 0.000 0.894 16 D CB -0.246 40.533 40.800 -0.034 0.000 0.909 16 D HN 0.231 nan 8.370 nan 0.000 0.520 17 D N 0.110 120.357 120.400 -0.255 0.000 2.333 17 D HA 0.090 4.730 4.640 -0.001 0.000 0.208 17 D C 0.647 176.792 176.300 -0.258 0.000 0.984 17 D CA 0.146 53.792 54.000 -0.591 0.000 0.873 17 D CB -0.088 39.782 40.800 -1.551 0.000 0.935 17 D HN 0.056 nan 8.370 nan 0.000 0.521 18 A N 0.742 123.587 122.820 0.041 0.000 2.477 18 A HA 0.197 4.517 4.320 -0.001 0.000 0.246 18 A C 0.579 178.270 177.584 0.178 0.000 1.078 18 A CA -0.207 51.980 52.037 0.250 0.000 0.770 18 A CB -0.079 19.122 19.000 0.335 0.000 1.011 18 A HN 0.101 nan 8.150 nan 0.000 0.494 19 M N 1.642 121.365 119.600 0.205 0.000 2.248 19 M HA -0.037 4.443 4.480 -0.001 0.000 0.343 19 M C 1.348 177.717 176.300 0.116 0.000 1.243 19 M CA 0.426 55.814 55.300 0.146 0.000 1.025 19 M CB 0.224 32.905 32.600 0.135 0.000 1.759 19 M HN 0.986 nan 8.290 nan 0.000 0.452 20 E N 1.768 122.019 120.200 0.084 0.000 2.204 20 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 20 E C 0.127 176.764 176.600 0.063 0.000 0.990 20 E CA 0.872 57.311 56.400 0.065 0.000 0.821 20 E CB 0.341 30.069 29.700 0.046 0.000 0.750 20 E HN 0.543 nan 8.360 nan 0.000 0.477 21 E N -0.488 119.752 120.200 0.066 0.000 2.180 21 E HA 0.246 4.596 4.350 -0.001 0.000 0.283 21 E C -0.138 176.506 176.600 0.073 0.000 1.061 21 E CA 0.651 57.087 56.400 0.060 0.000 0.861 21 E CB 0.759 30.490 29.700 0.051 0.000 1.056 21 E HN 0.258 nan 8.360 nan 0.000 0.407 22 G N 4.862 113.704 108.800 0.070 0.000 2.173 22 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.174 22 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.174 22 G C 0.619 175.576 174.900 0.095 0.000 1.025 22 G CA 0.207 45.357 45.100 0.084 0.000 0.706 22 G HN 0.564 nan 8.290 nan 0.000 0.499 23 R N -0.325 120.221 120.500 0.077 0.000 2.307 23 R HA 0.165 4.505 4.340 -0.001 0.000 0.200 23 R C 2.015 178.338 176.300 0.039 0.000 0.893 23 R CA 0.973 57.113 56.100 0.068 0.000 1.042 23 R CB 0.076 30.411 30.300 0.057 0.000 1.059 23 R HN 0.498 nan 8.270 nan 0.000 0.530 24 D N 1.053 121.476 120.400 0.038 0.000 2.123 24 D HA -0.129 4.511 4.640 -0.001 0.000 0.200 24 D C 0.782 177.100 176.300 0.030 0.000 0.976 24 D CA 0.888 54.903 54.000 0.025 0.000 0.831 24 D CB -0.740 40.075 40.800 0.025 0.000 0.974 24 D HN 0.034 nan 8.370 nan 0.000 0.469 25 T N -1.289 113.295 114.554 0.050 0.000 2.860 25 T HA -0.168 4.182 4.350 -0.001 0.000 0.295 25 T C 1.031 175.752 174.700 0.035 0.000 1.041 25 T CA 0.236 62.372 62.100 0.059 0.000 1.132 25 T CB 0.756 69.686 68.868 0.104 0.000 1.072 25 T HN 0.049 nan 8.240 nan 0.000 0.504 26 E N 2.646 122.862 120.200 0.026 0.000 2.130 26 E HA -0.101 4.249 4.350 -0.001 0.000 0.196 26 E C 2.324 178.919 176.600 -0.008 0.000 0.998 26 E CA 1.866 58.273 56.400 0.012 0.000 0.806 26 E CB -0.901 28.806 29.700 0.011 0.000 0.738 26 E HN 0.875 nan 8.360 nan 0.000 0.459 27 A N -0.165 122.604 122.820 -0.086 0.000 1.865 27 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 27 A C 2.496 180.053 177.584 -0.044 0.000 1.191 27 A CA 1.891 53.793 52.037 -0.225 0.000 0.623 27 A CB -0.954 17.666 19.000 -0.633 0.000 0.826 27 A HN 0.183 nan 8.150 nan 0.000 0.444 28 V N 0.295 120.211 119.914 0.003 0.000 2.332 28 V HA -0.316 3.804 4.120 -0.001 0.000 0.248 28 V C 2.474 178.590 176.094 0.037 0.000 1.055 28 V CA 2.453 64.785 62.300 0.052 0.000 1.038 28 V CB -0.784 31.069 31.823 0.050 0.000 0.651 28 V HN 0.553 nan 8.190 nan 0.000 0.450 29 K N -0.890 119.517 120.400 0.012 0.000 2.026 29 K HA -0.209 4.111 4.320 -0.001 0.000 0.208 29 K C 2.337 178.927 176.600 -0.016 0.000 1.048 29 K CA 1.611 57.884 56.287 -0.022 0.000 0.929 29 K CB -0.408 32.082 32.500 -0.016 0.000 0.713 29 K HN 0.499 nan 8.250 nan 0.000 0.439 30 H N 0.142 119.182 119.070 -0.051 0.000 2.423 30 H HA -0.114 4.441 4.556 -0.001 0.000 0.297 30 H C 1.916 177.226 175.328 -0.030 0.000 1.075 30 H CA 1.284 57.302 56.048 -0.049 0.000 1.342 30 H CB -0.038 29.693 29.762 -0.051 0.000 1.395 30 H HN 0.134 nan 8.280 nan 0.000 0.530 31 F N 1.396 121.370 119.950 0.039 0.000 2.060 31 F HA -0.138 4.389 4.527 -0.001 0.000 0.295 31 F C 2.403 178.173 175.800 -0.050 0.000 1.120 31 F CA 1.170 59.159 58.000 -0.018 0.000 1.205 31 F CB -0.901 38.018 39.000 -0.136 0.000 0.986 31 F HN 0.062 nan 8.300 nan 0.000 0.470 32 L N 0.166 121.171 121.223 -0.364 0.000 2.189 32 L HA -0.224 4.116 4.340 -0.001 0.000 0.214 32 L C 2.444 179.137 176.870 -0.295 0.000 1.097 32 L CA 1.942 56.541 54.840 -0.402 0.000 0.764 32 L CB -0.764 41.098 42.059 -0.329 0.000 0.900 32 L HN 0.384 nan 8.230 nan 0.000 0.436 33 E N -0.192 119.843 120.200 -0.275 0.000 2.190 33 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 33 E C 1.493 177.924 176.600 -0.282 0.000 0.978 33 E CA 1.350 57.593 56.400 -0.261 0.000 0.839 33 E CB 0.378 29.925 29.700 -0.256 0.000 0.787 33 E HN 0.459 nan 8.360 nan 0.000 0.473 34 T N -3.919 110.452 114.554 -0.305 0.000 3.111 34 T HA 0.316 4.665 4.350 -0.001 0.000 0.284 34 T C 1.196 175.797 174.700 -0.164 0.000 0.983 34 T CA 0.319 62.280 62.100 -0.230 0.000 0.900 34 T CB 0.796 69.515 68.868 -0.249 0.000 1.132 34 T HN 0.219 nan 8.240 nan 0.000 0.531 35 G N 1.563 110.177 108.800 -0.309 0.000 2.212 35 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.267 35 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.267 35 G C -0.178 174.785 174.900 0.104 0.000 1.002 35 G CA 0.719 45.632 45.100 -0.313 0.000 0.729 35 G HN 0.869 nan 8.290 nan 0.000 0.517 36 E N -0.215 120.121 120.200 0.227 0.000 2.191 36 E HA 0.429 4.779 4.350 -0.001 0.000 0.274 36 E C -0.481 176.344 176.600 0.375 0.000 0.948 36 E CA -1.002 55.580 56.400 0.303 0.000 0.802 36 E CB 0.550 30.412 29.700 0.270 0.000 1.137 36 E HN 0.091 nan 8.360 nan 0.000 0.397 37 N N 4.278 123.099 118.700 0.201 0.000 2.699 37 N HA 0.019 4.759 4.740 -0.001 0.000 0.232 37 N C 0.759 176.238 175.510 -0.053 0.000 1.027 37 N CA -0.285 52.782 53.050 0.027 0.000 0.920 37 N CB 1.005 39.473 38.487 -0.033 0.000 1.148 37 N HN 0.424 nan 8.380 nan 0.000 0.509 38 V N 1.675 121.468 119.914 -0.202 0.000 2.944 38 V HA -0.202 3.917 4.120 -0.001 0.000 0.265 38 V C 0.931 176.957 176.094 -0.113 0.000 1.125 38 V CA 1.343 63.493 62.300 -0.250 0.000 1.145 38 V CB -1.311 30.269 31.823 -0.405 0.000 0.725 38 V HN 0.438 nan 8.190 nan 0.000 0.510 39 Y N 0.261 120.554 120.300 -0.012 0.000 2.544 39 Y HA 0.321 4.871 4.550 -0.001 0.000 0.286 39 Y C 1.291 177.207 175.900 0.026 0.000 1.141 39 Y CA -1.000 57.103 58.100 0.005 0.000 1.299 39 Y CB -0.892 37.570 38.460 0.003 0.000 1.030 39 Y HN 0.319 nan 8.280 nan 0.000 0.543 40 N N 2.817 121.620 118.700 0.173 0.000 2.417 40 N HA -0.085 4.655 4.740 -0.001 0.000 0.272 40 N C 0.051 175.648 175.510 0.145 0.000 1.304 40 N CA 0.729 53.872 53.050 0.155 0.000 0.906 40 N CB -0.090 38.499 38.487 0.170 0.000 1.135 40 N HN 0.160 nan 8.380 nan 0.000 0.483 41 E N -0.068 120.216 120.200 0.140 0.000 2.287 41 E HA -0.245 4.105 4.350 -0.001 0.000 0.229 41 E C -0.884 175.783 176.600 0.111 0.000 1.194 41 E CA 0.592 57.073 56.400 0.135 0.000 0.704 41 E CB -1.179 28.638 29.700 0.195 0.000 1.216 41 E HN 0.612 nan 8.360 nan 0.000 0.381 42 D N 0.555 121.014 120.400 0.098 0.000 2.473 42 D HA 0.213 4.852 4.640 -0.001 0.000 0.226 42 D C -1.044 175.289 176.300 0.056 0.000 1.089 42 D CA -2.292 51.766 54.000 0.097 0.000 0.883 42 D CB 1.092 41.986 40.800 0.157 0.000 1.029 42 D HN -0.106 nan 8.370 nan 0.000 0.517 43 P HA -0.250 nan 4.420 nan 0.000 0.218 43 P C 0.804 178.117 177.300 0.023 0.000 1.154 43 P CA 1.365 64.489 63.100 0.041 0.000 0.872 43 P CB 0.441 32.173 31.700 0.054 0.000 0.790 44 E N -1.109 119.106 120.200 0.024 0.000 2.153 44 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 44 E C 1.988 178.569 176.600 -0.031 0.000 0.988 44 E CA 0.803 57.206 56.400 0.006 0.000 0.811 44 E CB -0.396 29.316 29.700 0.020 0.000 0.746 44 E HN 0.251 nan 8.360 nan 0.000 0.466 45 I N 0.317 120.859 120.570 -0.047 0.000 2.867 45 I HA -0.117 4.053 4.170 -0.001 0.000 0.265 45 I C 1.916 177.974 176.117 -0.099 0.000 1.162 45 I CA 0.561 61.781 61.300 -0.132 0.000 1.471 45 I CB -0.049 37.803 38.000 -0.246 0.000 1.123 45 I HN 0.061 nan 8.210 nan 0.000 0.440 46 L N 0.771 121.974 121.223 -0.034 0.000 2.021 46 L HA -0.231 4.108 4.340 -0.001 0.000 0.215 46 L C -0.227 176.575 176.870 -0.113 0.000 1.074 46 L CA 1.859 56.704 54.840 0.009 0.000 0.760 46 L CB -2.163 39.918 42.059 0.036 0.000 0.889 46 L HN 0.204 nan 8.230 nan 0.000 0.433 47 P HA -0.223 nan 4.420 nan 0.000 0.215 47 P C 1.467 178.641 177.300 -0.211 0.000 1.157 47 P CA 1.467 64.474 63.100 -0.155 0.000 0.874 47 P CB 0.024 31.675 31.700 -0.082 0.000 0.790 48 E N -0.768 119.332 120.200 -0.167 0.000 2.216 48 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 48 E C 1.856 178.344 176.600 -0.186 0.000 0.988 48 E CA 0.738 57.042 56.400 -0.159 0.000 0.834 48 E CB -0.306 29.319 29.700 -0.125 0.000 0.772 48 E HN 0.037 nan 8.360 nan 0.000 0.479 49 A N 1.537 124.242 122.820 -0.193 0.000 1.873 49 A HA -0.229 4.091 4.320 -0.001 0.000 0.215 49 A C 2.055 179.424 177.584 -0.359 0.000 1.186 49 A CA 1.628 53.592 52.037 -0.121 0.000 0.616 49 A CB -0.574 18.463 19.000 0.062 0.000 0.823 49 A HN 0.411 nan 8.150 nan 0.000 0.442 50 E N -0.490 119.139 120.200 -0.952 0.000 2.118 50 E HA -0.282 4.067 4.350 -0.001 0.000 0.195 50 E C 1.920 178.115 176.600 -0.676 0.000 0.992 50 E CA 1.616 56.929 56.400 -1.812 0.000 0.804 50 E CB -0.097 28.447 29.700 -1.926 0.000 0.741 50 E HN 0.581 nan 8.360 nan 0.000 0.458 51 E N 0.073 120.039 120.200 -0.392 0.000 2.152 51 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 51 E C 1.867 178.407 176.600 -0.100 0.000 0.983 51 E CA 0.441 56.731 56.400 -0.184 0.000 0.818 51 E CB -0.188 29.424 29.700 -0.147 0.000 0.758 51 E HN 0.231 nan 8.360 nan 0.000 0.467 52 L N -0.003 121.163 121.223 -0.094 0.000 2.141 52 L HA -0.084 4.256 4.340 -0.001 0.000 0.209 52 L C 2.031 178.917 176.870 0.027 0.000 1.094 52 L CA 1.600 56.422 54.840 -0.030 0.000 0.763 52 L CB -0.927 41.121 42.059 -0.018 0.000 0.908 52 L HN 0.321 nan 8.230 nan 0.000 0.437 53 Y N -0.403 119.866 120.300 -0.052 0.000 2.220 53 Y HA -0.140 4.410 4.550 -0.001 0.000 0.291 53 Y C 2.377 178.300 175.900 0.038 0.000 1.129 53 Y CA 1.478 59.612 58.100 0.057 0.000 1.161 53 Y CB -0.215 38.385 38.460 0.234 0.000 0.997 53 Y HN 0.141 nan 8.280 nan 0.000 0.522 54 A N 0.391 123.322 122.820 0.185 0.000 1.873 54 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 54 A C 2.386 179.956 177.584 -0.024 0.000 1.193 54 A CA 2.120 54.220 52.037 0.105 0.000 0.629 54 A CB -1.782 17.248 19.000 0.050 0.000 0.826 54 A HN 0.603 nan 8.150 nan 0.000 0.447 55 G N -2.455 106.318 108.800 -0.045 0.000 2.572 55 G HA2 0.073 4.033 3.960 -0.001 0.000 0.216 55 G HA3 0.073 4.033 3.960 -0.001 0.000 0.216 55 G C 1.329 176.174 174.900 -0.091 0.000 1.133 55 G CA 0.924 45.986 45.100 -0.063 0.000 0.791 55 G HN 0.389 nan 8.290 nan 0.000 0.538 56 M N -0.798 118.727 119.600 -0.125 0.000 2.538 56 M HA 0.178 4.658 4.480 -0.001 0.000 0.259 56 M C 1.630 177.802 176.300 -0.214 0.000 1.217 56 M CA 0.484 55.696 55.300 -0.148 0.000 1.131 56 M CB 0.671 33.202 32.600 -0.116 0.000 1.382 56 M HN 0.300 nan 8.290 nan 0.000 0.520 57 C N -0.967 118.087 119.300 -0.410 0.000 2.878 57 C HA 0.117 4.577 4.460 -0.001 0.000 0.490 57 C C 2.797 177.554 174.990 -0.388 0.000 1.339 57 C CA 0.478 59.201 59.018 -0.493 0.000 2.353 57 C CB -0.447 26.736 27.740 -0.928 0.000 3.174 57 C HN 0.590 nan 8.230 nan 0.000 0.569 58 S N 2.744 118.195 115.700 -0.416 0.000 2.380 58 S HA -0.147 4.323 4.470 -0.001 0.000 0.229 58 S C 2.026 176.631 174.600 0.008 0.000 1.043 58 S CA 2.162 60.375 58.200 0.022 0.000 1.038 58 S CB -1.385 61.906 63.200 0.151 0.000 0.872 58 S HN 0.644 nan 8.310 nan 0.000 0.456 59 G N 0.380 109.147 108.800 -0.055 0.000 2.556 59 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.220 59 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.220 59 G C 1.525 176.388 174.900 -0.062 0.000 1.156 59 G CA 1.318 46.386 45.100 -0.054 0.000 0.766 59 G HN 0.671 nan 8.290 nan 0.000 0.583 60 C N -1.680 117.559 119.300 -0.103 0.000 2.609 60 C HA 0.320 4.779 4.460 -0.001 0.000 0.305 60 C C 1.915 176.747 174.990 -0.262 0.000 1.319 60 C CA -0.073 58.828 59.018 -0.196 0.000 1.793 60 C CB -0.447 27.121 27.740 -0.288 0.000 2.260 60 C HN 0.498 nan 8.230 nan 0.000 0.535 61 H N 0.485 119.573 119.070 0.030 0.000 2.549 61 H HA 0.324 4.880 4.556 -0.001 0.000 0.279 61 H C 1.171 176.611 175.328 0.186 0.000 1.018 61 H CA 1.131 57.245 56.048 0.111 0.000 1.175 61 H CB 0.180 30.030 29.762 0.147 0.000 1.485 61 H HN 0.551 nan 8.280 nan 0.000 0.543 62 G N 0.058 109.009 108.800 0.251 0.000 2.692 62 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.686 62 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.686 62 G C 0.468 175.585 174.900 0.361 0.000 1.243 62 G CA 0.005 45.262 45.100 0.262 0.000 0.782 62 G HN 0.547 nan 8.290 nan 0.000 0.625 63 H N 0.066 119.204 119.070 0.112 0.000 2.387 63 H HA -0.071 4.484 4.556 -0.001 0.000 0.299 63 H C 1.302 176.540 175.328 -0.150 0.000 1.090 63 H CA 1.878 57.892 56.048 -0.057 0.000 1.332 63 H CB 0.172 29.741 29.762 -0.322 0.000 1.386 63 H HN 0.517 nan 8.280 nan 0.000 0.516 64 Y N -0.756 119.627 120.300 0.138 0.000 2.720 64 Y HA 0.424 4.974 4.550 -0.001 0.000 0.268 64 Y C 0.974 176.849 175.900 -0.041 0.000 1.142 64 Y CA 0.228 58.301 58.100 -0.044 0.000 1.193 64 Y CB 0.379 38.886 38.460 0.078 0.000 1.176 64 Y HN 0.372 nan 8.280 nan 0.000 0.542 65 A N 0.695 123.640 122.820 0.207 0.000 2.826 65 A HA -0.320 4.000 4.320 -0.001 0.000 0.274 65 A C 1.844 179.535 177.584 0.179 0.000 1.443 65 A CA 1.367 53.547 52.037 0.239 0.000 0.833 65 A CB -1.612 17.427 19.000 0.066 0.000 1.023 65 A HN 0.608 nan 8.150 nan 0.000 0.600 66 E N 0.188 120.509 120.200 0.203 0.000 2.478 66 E HA 0.315 4.664 4.350 -0.001 0.000 0.198 66 E C 1.019 177.704 176.600 0.142 0.000 1.046 66 E CA 1.224 57.717 56.400 0.154 0.000 0.870 66 E CB -0.700 29.103 29.700 0.171 0.000 0.818 66 E HN 2.398 nan 8.360 nan 0.000 0.527 67 G N 0.721 109.635 108.800 0.190 0.000 2.697 67 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.686 67 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.686 67 G C -0.559 174.422 174.900 0.133 0.000 1.179 67 G CA -0.047 45.163 45.100 0.183 0.000 0.765 67 G HN 0.314 nan 8.290 nan 0.000 0.649 68 K N 0.178 120.633 120.400 0.091 0.000 2.780 68 K HA 0.382 4.702 4.320 -0.001 0.000 0.285 68 K C 1.716 178.313 176.600 -0.004 0.000 2.287 68 K CA 0.018 56.331 56.287 0.044 0.000 1.226 68 K CB -0.406 32.121 32.500 0.044 0.000 2.852 68 K HN 0.340 nan 8.250 nan 0.000 0.573 69 I N 1.974 122.510 120.570 -0.056 0.000 2.353 69 I HA 0.008 4.178 4.170 -0.001 0.000 0.248 69 I C 1.284 177.335 176.117 -0.110 0.000 1.119 69 I CA 1.089 62.341 61.300 -0.080 0.000 1.417 69 I CB -0.054 37.885 38.000 -0.102 0.000 1.078 69 I HN 0.389 nan 8.210 nan 0.000 0.421 70 G N 0.901 109.561 108.800 -0.234 0.000 2.471 70 G HA2 0.453 4.413 3.960 -0.001 0.000 0.332 70 G HA3 0.453 4.413 3.960 -0.001 0.000 0.332 70 G C -2.574 172.359 174.900 0.055 0.000 1.176 70 G CA -1.134 43.828 45.100 -0.230 0.000 0.949 70 G HN -0.105 nan 8.290 nan 0.000 0.488 71 P HA 0.088 nan 4.420 nan 0.000 0.267 71 P C 0.705 178.178 177.300 0.287 0.000 1.201 71 P CA 0.157 63.389 63.100 0.221 0.000 0.775 71 P CB 0.620 32.444 31.700 0.205 0.000 0.854 72 G N 1.164 110.056 108.800 0.153 0.000 2.544 72 G HA2 0.253 4.213 3.960 -0.001 0.000 0.242 72 G HA3 0.253 4.213 3.960 -0.001 0.000 0.242 72 G C 0.290 175.179 174.900 -0.017 0.000 1.247 72 G CA -0.352 44.812 45.100 0.107 0.000 0.840 72 G HN 0.424 nan 8.290 nan 0.000 0.578 73 L N 0.883 122.080 121.223 -0.044 0.000 3.016 73 L HA 0.201 4.540 4.340 -0.001 0.000 0.267 73 L C 1.522 178.290 176.870 -0.170 0.000 1.182 73 L CA -0.057 54.688 54.840 -0.158 0.000 0.997 73 L CB 0.249 42.294 42.059 -0.024 0.000 1.354 73 L HN 0.710 nan 8.230 nan 0.000 0.569 74 N N -1.439 117.202 118.700 -0.097 0.000 2.235 74 N HA 0.059 4.798 4.740 -0.001 0.000 0.209 74 N C -0.122 175.449 175.510 0.101 0.000 1.122 74 N CA -0.066 52.992 53.050 0.015 0.000 0.845 74 N CB 0.130 38.633 38.487 0.027 0.000 1.004 74 N HN 0.290 nan 8.380 nan 0.000 0.499 75 D N -1.576 118.808 120.400 -0.026 0.000 2.687 75 D HA 0.510 5.150 4.640 -0.001 0.000 0.264 75 D C 0.507 176.866 176.300 0.097 0.000 1.091 75 D CA -0.805 53.251 54.000 0.093 0.000 1.123 75 D CB 0.522 41.325 40.800 0.006 0.000 1.407 75 D HN -0.067 nan 8.370 nan 0.000 0.591 76 A N -1.334 121.632 122.820 0.243 0.000 2.167 76 A HA 0.031 4.351 4.320 -0.001 0.000 0.214 76 A C 0.252 177.857 177.584 0.034 0.000 1.151 76 A CA 0.492 52.682 52.037 0.255 0.000 0.735 76 A CB -0.890 18.313 19.000 0.338 0.000 0.802 76 A HN 0.491 nan 8.150 nan 0.000 0.467 77 Y N -0.625 119.552 120.300 -0.206 0.000 2.350 77 Y HA 0.444 4.994 4.550 -0.000 0.000 0.340 77 Y C -1.061 174.608 175.900 -0.384 0.000 1.006 77 Y CA -1.290 56.709 58.100 -0.169 0.000 1.166 77 Y CB 0.309 38.717 38.460 -0.087 0.000 1.168 77 Y HN 0.260 nan 8.280 nan 0.000 0.502 78 W N 5.329 126.133 121.300 -0.827 0.000 2.587 78 W HA 0.335 4.995 4.660 0.000 0.000 0.324 78 W C 1.037 177.028 176.519 -0.881 0.000 1.040 78 W CA -0.640 56.353 57.345 -0.587 0.000 1.222 78 W CB 1.908 31.213 29.460 -0.257 0.000 1.381 78 W HN 0.490 nan 8.180 nan 0.000 0.483 79 T N 0.712 115.093 114.554 -0.288 0.000 2.833 79 T HA -0.200 4.149 4.350 -0.001 0.000 0.269 79 T C -0.132 174.234 174.700 -0.556 0.000 1.054 79 T CA 1.389 63.273 62.100 -0.361 0.000 1.135 79 T CB -0.338 68.329 68.868 -0.335 0.000 0.869 79 T HN 0.161 nan 8.240 nan 0.000 0.466 80 Y N 1.005 121.341 120.300 0.060 0.000 2.555 80 Y HA 0.298 4.848 4.550 -0.000 0.000 0.326 80 Y C -1.718 174.187 175.900 0.009 0.000 0.984 80 Y CA -3.234 54.890 58.100 0.040 0.000 1.298 80 Y CB 1.299 39.785 38.460 0.044 0.000 1.094 80 Y HN -0.050 nan 8.280 nan 0.000 0.500 81 P HA -0.300 nan 4.420 nan 0.000 0.220 81 P C 1.669 178.948 177.300 -0.035 0.000 1.155 81 P CA 2.406 65.532 63.100 0.044 0.000 0.880 81 P CB 0.171 31.903 31.700 0.054 0.000 0.790 82 G N 0.385 109.183 108.800 -0.003 0.000 2.507 82 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.221 82 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.221 82 G C 1.396 176.171 174.900 -0.209 0.000 1.119 82 G CA 0.684 45.751 45.100 -0.055 0.000 0.751 82 G HN 0.274 nan 8.290 nan 0.000 0.574 83 N N 1.263 119.757 118.700 -0.343 0.000 2.635 83 N HA -0.051 4.689 4.740 -0.001 0.000 0.191 83 N C 1.936 176.649 175.510 -1.328 0.000 1.155 83 N CA 1.106 53.685 53.050 -0.784 0.000 0.927 83 N CB -0.121 37.861 38.487 -0.842 0.000 0.976 83 N HN 0.810 nan 8.380 nan 0.000 0.448 84 E N -0.431 119.286 120.200 -0.805 0.000 2.489 84 E HA -0.031 4.319 4.350 -0.001 0.000 0.193 84 E C 0.143 176.644 176.600 -0.164 0.000 1.057 84 E CA 0.202 56.315 56.400 -0.479 0.000 0.866 84 E CB 0.047 29.700 29.700 -0.079 0.000 0.916 84 E HN 0.135 nan 8.360 nan 0.000 0.500 85 T N -2.531 111.891 114.554 -0.220 0.000 2.930 85 T HA 0.243 4.592 4.350 -0.001 0.000 0.290 85 T C 0.141 174.784 174.700 -0.094 0.000 1.052 85 T CA -0.819 61.247 62.100 -0.057 0.000 1.017 85 T CB 1.735 70.597 68.868 -0.010 0.000 1.137 85 T HN -0.228 nan 8.240 nan 0.000 0.511 86 D N 0.337 120.759 120.400 0.038 0.000 2.277 86 D HA 0.025 4.665 4.640 -0.001 0.000 0.208 86 D C 2.096 178.592 176.300 0.326 0.000 0.962 86 D CA 0.481 54.536 54.000 0.093 0.000 0.865 86 D CB 0.056 40.943 40.800 0.146 0.000 0.939 86 D HN 0.354 nan 8.370 nan 0.000 0.510 87 V N 0.578 120.680 119.914 0.314 0.000 2.591 87 V HA -0.038 4.082 4.120 -0.001 0.000 0.249 87 V C 2.453 178.747 176.094 0.334 0.000 1.053 87 V CA 1.762 64.296 62.300 0.390 0.000 1.068 87 V CB -0.500 31.318 31.823 -0.008 0.000 0.689 87 V HN 0.197 nan 8.190 nan 0.000 0.462 88 G N -0.633 108.244 108.800 0.128 0.000 2.394 88 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.214 88 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.214 88 G C 1.609 176.524 174.900 0.025 0.000 1.176 88 G CA 0.604 45.736 45.100 0.053 0.000 0.786 88 G HN 0.390 nan 8.290 nan 0.000 0.533 89 L N -0.488 120.694 121.223 -0.068 0.000 2.042 89 L HA -0.054 4.285 4.340 -0.001 0.000 0.210 89 L C 2.587 179.474 176.870 0.028 0.000 1.076 89 L CA 1.626 56.389 54.840 -0.128 0.000 0.749 89 L CB -0.286 41.624 42.059 -0.248 0.000 0.893 89 L HN 0.290 nan 8.230 nan 0.000 0.432 90 F N 0.242 120.218 119.950 0.045 0.000 2.102 90 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 90 F C 2.564 178.474 175.800 0.184 0.000 1.105 90 F CA 1.900 59.970 58.000 0.116 0.000 1.239 90 F CB -0.338 38.836 39.000 0.290 0.000 0.991 90 F HN 0.005 nan 8.300 nan 0.000 0.474 91 S N -0.306 115.551 115.700 0.263 0.000 2.383 91 S HA -0.210 4.259 4.470 -0.001 0.000 0.229 91 S C 1.942 176.540 174.600 -0.004 0.000 1.030 91 S CA 1.811 60.109 58.200 0.163 0.000 1.002 91 S CB -0.791 62.568 63.200 0.264 0.000 0.829 91 S HN 0.504 nan 8.310 nan 0.000 0.467 92 T N 3.201 117.734 114.554 -0.034 0.000 2.708 92 T HA 0.035 4.385 4.350 -0.001 0.000 0.266 92 T C 1.785 176.424 174.700 -0.100 0.000 1.037 92 T CA 1.015 63.068 62.100 -0.079 0.000 1.146 92 T CB -0.459 68.367 68.868 -0.070 0.000 0.865 92 T HN 0.262 nan 8.240 nan 0.000 0.435 93 L N -0.591 120.554 121.223 -0.130 0.000 2.017 93 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 93 L C 2.428 179.176 176.870 -0.203 0.000 1.073 93 L CA 1.828 56.576 54.840 -0.154 0.000 0.745 93 L CB -0.786 41.180 42.059 -0.154 0.000 0.894 93 L HN 0.252 nan 8.230 nan 0.000 0.432 94 Y N 1.042 121.088 120.300 -0.423 0.000 2.114 94 Y HA -0.160 4.390 4.550 -0.001 0.000 0.284 94 Y C 2.393 178.231 175.900 -0.103 0.000 1.143 94 Y CA 1.860 59.746 58.100 -0.356 0.000 1.135 94 Y CB -0.369 37.671 38.460 -0.701 0.000 0.980 94 Y HN 0.062 nan 8.280 nan 0.000 0.499 95 G N -1.232 107.559 108.800 -0.015 0.000 2.744 95 G HA2 0.370 4.330 3.960 -0.001 0.000 0.211 95 G HA3 0.370 4.330 3.960 -0.001 0.000 0.211 95 G C 0.577 175.449 174.900 -0.048 0.000 1.146 95 G CA 0.472 45.578 45.100 0.010 0.000 0.787 95 G HN 0.852 nan 8.290 nan 0.000 0.534 96 G N -1.166 107.580 108.800 -0.090 0.000 2.728 96 G HA2 0.385 4.345 3.960 -0.001 0.000 0.294 96 G HA3 0.385 4.345 3.960 -0.001 0.000 0.294 96 G C 0.150 174.993 174.900 -0.096 0.000 1.342 96 G CA -0.062 44.982 45.100 -0.094 0.000 0.866 96 G HN 1.293 nan 8.290 nan 0.000 0.534 97 A N -1.519 121.255 122.820 -0.077 0.000 3.426 97 A HA 1.057 5.377 4.320 -0.001 0.000 0.185 97 A C 1.029 178.595 177.584 -0.030 0.000 1.057 97 A CA 1.310 53.285 52.037 -0.103 0.000 1.261 97 A CB 0.344 19.323 19.000 -0.036 0.000 1.676 97 A HN 2.571 nan 8.150 nan 0.000 0.658 98 T N -3.815 110.760 114.554 0.036 0.000 2.870 98 T HA 0.609 4.958 4.350 -0.001 0.000 0.277 98 T C 1.086 175.810 174.700 0.040 0.000 1.000 98 T CA 0.509 62.636 62.100 0.046 0.000 0.982 98 T CB 0.683 69.602 68.868 0.085 0.000 1.249 98 T HN 2.482 nan 8.240 nan 0.000 0.589 99 G N 0.699 109.517 108.800 0.029 0.000 2.602 99 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.306 99 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.306 99 G C 0.936 175.832 174.900 -0.006 0.000 1.301 99 G CA 0.832 45.941 45.100 0.015 0.000 0.974 99 G HN 0.844 nan 8.290 nan 0.000 0.547 100 Q N -1.048 118.743 119.800 -0.015 0.000 2.152 100 Q HA -0.114 4.226 4.340 -0.001 0.000 0.206 100 Q C 2.026 178.001 176.000 -0.042 0.000 0.985 100 Q CA 1.571 57.352 55.803 -0.038 0.000 0.863 100 Q CB -0.229 28.477 28.738 -0.053 0.000 0.904 100 Q HN 0.559 nan 8.270 nan 0.000 0.422 101 M N 1.407 120.999 119.600 -0.014 0.000 2.522 101 M HA 0.184 4.664 4.480 -0.001 0.000 0.333 101 M C 0.049 176.323 176.300 -0.044 0.000 1.632 101 M CA 0.050 55.347 55.300 -0.004 0.000 1.293 101 M CB 0.171 32.806 32.600 0.059 0.000 1.857 101 M HN 0.059 nan 8.290 nan 0.000 0.456 102 G N 5.322 114.067 108.800 -0.091 0.000 2.820 102 G HA2 0.754 4.713 3.960 -0.001 0.000 0.291 102 G HA3 0.754 4.713 3.960 -0.001 0.000 0.291 102 G C -2.900 171.879 174.900 -0.202 0.000 1.323 102 G CA -1.296 43.722 45.100 -0.137 0.000 1.055 102 G HN 0.535 nan 8.290 nan 0.000 0.520 103 P HA 0.119 nan 4.420 nan 0.000 0.271 103 P C 0.008 176.973 177.300 -0.558 0.000 1.233 103 P CA 0.078 62.937 63.100 -0.403 0.000 0.789 103 P CB 1.010 32.455 31.700 -0.425 0.000 0.951 104 M N -0.385 118.899 119.600 -0.527 0.000 2.306 104 M HA 0.097 4.577 4.480 -0.001 0.000 0.292 104 M C 1.658 177.721 176.300 -0.394 0.000 1.018 104 M CA 0.171 55.221 55.300 -0.416 0.000 1.007 104 M CB -0.507 31.957 32.600 -0.226 0.000 1.510 104 M HN 0.544 nan 8.290 nan 0.000 0.537 105 W N 0.033 121.078 121.300 -0.425 0.000 2.387 105 W HA 0.034 4.694 4.660 -0.000 0.000 0.272 105 W C 1.221 177.641 176.519 -0.165 0.000 1.224 105 W CA 1.049 58.179 57.345 -0.358 0.000 1.210 105 W CB -1.485 27.556 29.460 -0.697 0.000 1.125 105 W HN 0.261 nan 8.180 nan 0.000 0.572 106 G N 0.370 108.944 108.800 -0.376 0.000 2.453 106 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.215 106 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.215 106 G C 1.587 176.418 174.900 -0.114 0.000 1.147 106 G CA 0.989 45.977 45.100 -0.185 0.000 0.802 106 G HN 0.325 nan 8.290 nan 0.000 0.535 107 S N -0.912 114.683 115.700 -0.175 0.000 2.492 107 S HA 0.417 4.886 4.470 -0.001 0.000 0.218 107 S C 0.615 175.184 174.600 -0.051 0.000 1.016 107 S CA -0.331 57.803 58.200 -0.109 0.000 0.916 107 S CB -0.045 63.068 63.200 -0.145 0.000 0.791 107 S HN 0.112 nan 8.310 nan 0.000 0.513 108 L N 1.571 122.776 121.223 -0.029 0.000 2.354 108 L HA 0.500 4.840 4.340 -0.001 0.000 0.264 108 L C 0.092 177.018 176.870 0.095 0.000 1.008 108 L CA -0.910 53.945 54.840 0.024 0.000 0.819 108 L CB 2.277 44.346 42.059 0.016 0.000 1.339 108 L HN 0.114 nan 8.230 nan 0.000 0.420 109 T N -1.773 112.847 114.554 0.110 0.000 2.927 109 T HA 0.326 4.676 4.350 -0.001 0.000 0.281 109 T C 1.066 175.887 174.700 0.202 0.000 0.998 109 T CA -0.753 61.439 62.100 0.154 0.000 1.019 109 T CB 1.270 70.209 68.868 0.118 0.000 1.061 109 T HN 0.303 nan 8.240 nan 0.000 0.518 110 L N 0.981 122.352 121.223 0.247 0.000 2.021 110 L HA -0.057 4.283 4.340 -0.001 0.000 0.215 110 L C 2.413 179.420 176.870 0.229 0.000 1.074 110 L CA 2.026 57.044 54.840 0.297 0.000 0.760 110 L CB -1.212 40.999 42.059 0.253 0.000 0.889 110 L HN 0.943 nan 8.230 nan 0.000 0.433 111 D N -0.907 119.603 120.400 0.183 0.000 2.097 111 D HA -0.171 4.469 4.640 -0.001 0.000 0.197 111 D C 2.053 178.461 176.300 0.180 0.000 0.984 111 D CA 1.075 55.199 54.000 0.206 0.000 0.826 111 D CB 0.083 40.996 40.800 0.188 0.000 0.973 111 D HN 0.398 nan 8.370 nan 0.000 0.460 112 E N -0.504 119.769 120.200 0.122 0.000 2.160 112 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 112 E C 2.206 178.860 176.600 0.090 0.000 0.991 112 E CA 0.782 57.226 56.400 0.073 0.000 0.810 112 E CB -0.100 29.633 29.700 0.054 0.000 0.742 112 E HN 0.467 nan 8.360 nan 0.000 0.466 113 M N 0.351 120.033 119.600 0.137 0.000 2.077 113 M HA -0.153 4.327 4.480 -0.001 0.000 0.261 113 M C 2.372 178.752 176.300 0.134 0.000 1.070 113 M CA 1.363 56.747 55.300 0.141 0.000 1.125 113 M CB -0.314 32.418 32.600 0.221 0.000 1.339 113 M HN 0.119 nan 8.290 nan 0.000 0.409 114 L N -0.434 120.873 121.223 0.141 0.000 2.127 114 L HA -0.227 4.113 4.340 -0.001 0.000 0.211 114 L C 2.667 179.652 176.870 0.191 0.000 1.089 114 L CA 1.244 56.136 54.840 0.087 0.000 0.757 114 L CB -0.688 41.404 42.059 0.054 0.000 0.899 114 L HN 0.317 nan 8.230 nan 0.000 0.434 115 R N -0.637 119.953 120.500 0.149 0.000 2.062 115 R HA -0.079 4.261 4.340 -0.001 0.000 0.229 115 R C 2.292 178.644 176.300 0.087 0.000 1.128 115 R CA 1.789 57.895 56.100 0.010 0.000 0.960 115 R CB -0.790 29.417 30.300 -0.154 0.000 0.855 115 R HN 0.323 nan 8.270 nan 0.000 0.432 116 T N 1.778 116.396 114.554 0.107 0.000 2.720 116 T HA -0.156 4.193 4.350 -0.001 0.000 0.268 116 T C 1.948 176.764 174.700 0.193 0.000 1.037 116 T CA 1.493 63.701 62.100 0.180 0.000 1.144 116 T CB -0.136 68.817 68.868 0.143 0.000 0.864 116 T HN 0.175 nan 8.240 nan 0.000 0.444 117 M N 1.037 120.702 119.600 0.108 0.000 2.108 117 M HA -0.071 4.409 4.480 -0.001 0.000 0.261 117 M C 2.827 179.138 176.300 0.017 0.000 1.066 117 M CA 1.639 56.958 55.300 0.032 0.000 1.107 117 M CB -0.498 32.091 32.600 -0.017 0.000 1.356 117 M HN 0.325 nan 8.290 nan 0.000 0.406 118 A N -0.262 122.609 122.820 0.084 0.000 1.933 118 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 118 A C 2.041 179.705 177.584 0.134 0.000 1.175 118 A CA 1.230 53.329 52.037 0.104 0.000 0.628 118 A CB -1.198 17.894 19.000 0.155 0.000 0.814 118 A HN 0.832 nan 8.150 nan 0.000 0.444 119 W N 0.424 121.720 121.300 -0.006 0.000 2.409 119 W HA -0.115 4.545 4.660 -0.001 0.000 0.299 119 W C 1.726 178.208 176.519 -0.062 0.000 1.203 119 W CA 1.654 58.987 57.345 -0.020 0.000 1.298 119 W CB -0.050 29.393 29.460 -0.030 0.000 1.127 119 W HN 0.194 nan 8.180 nan 0.000 0.528 120 V N 2.282 122.128 119.914 -0.113 0.000 2.255 120 V HA -0.328 3.791 4.120 -0.001 0.000 0.247 120 V C 2.597 178.531 176.094 -0.266 0.000 1.051 120 V CA 2.148 64.313 62.300 -0.224 0.000 1.018 120 V CB -0.818 30.987 31.823 -0.031 0.000 0.641 120 V HN 0.137 nan 8.190 nan 0.000 0.445 121 R N -0.540 119.823 120.500 -0.229 0.000 2.193 121 R HA -0.188 4.152 4.340 -0.001 0.000 0.229 121 R C 2.126 178.393 176.300 -0.056 0.000 1.110 121 R CA 1.498 57.456 56.100 -0.235 0.000 0.988 121 R CB -0.718 29.370 30.300 -0.352 0.000 0.871 121 R HN 0.623 nan 8.270 nan 0.000 0.458 122 H N 0.939 119.835 119.070 -0.291 0.000 2.502 122 H HA 0.105 4.661 4.556 -0.000 0.000 0.283 122 H C 1.675 176.770 175.328 -0.389 0.000 1.015 122 H CA 0.843 56.712 56.048 -0.298 0.000 1.298 122 H CB 0.018 29.498 29.762 -0.470 0.000 1.411 122 H HN 0.045 nan 8.280 nan 0.000 0.556 123 L N -0.052 120.771 121.223 -0.666 0.000 2.599 123 L HA -0.029 4.311 4.340 -0.001 0.000 0.230 123 L C 0.257 177.075 176.870 -0.087 0.000 1.141 123 L CA -0.291 54.108 54.840 -0.736 0.000 0.877 123 L CB -0.413 41.173 42.059 -0.788 0.000 1.009 123 L HN 0.253 nan 8.230 nan 0.000 0.447 124 Y N 1.908 122.183 120.300 -0.041 0.000 2.805 124 Y HA -0.146 4.404 4.550 -0.000 0.000 0.331 124 Y C 1.599 177.675 175.900 0.293 0.000 1.241 124 Y CA 0.245 58.446 58.100 0.169 0.000 1.546 124 Y CB 0.626 39.272 38.460 0.309 0.000 1.248 124 Y HN 0.090 nan 8.280 nan 0.000 0.559 125 T N 1.810 116.242 114.554 -0.204 0.000 3.054 125 T HA 0.363 4.713 4.350 -0.001 0.000 0.255 125 T C 0.934 175.353 174.700 -0.468 0.000 1.035 125 T CA 0.108 62.073 62.100 -0.225 0.000 0.941 125 T CB -0.353 68.453 68.868 -0.104 0.000 1.026 125 T HN 0.723 nan 8.240 nan 0.000 0.533 126 G N 0.665 108.757 108.800 -1.179 0.000 2.570 126 G HA2 0.316 4.275 3.960 -0.001 0.000 0.276 126 G HA3 0.316 4.275 3.960 -0.001 0.000 0.276 126 G C -0.815 173.869 174.900 -0.360 0.000 1.346 126 G CA -0.517 44.116 45.100 -0.778 0.000 1.034 126 G HN 0.345 nan 8.290 nan 0.000 0.512 127 D N -0.455 119.902 120.400 -0.071 0.000 2.256 127 D HA 0.195 4.834 4.640 -0.001 0.000 0.250 127 D C -1.325 175.087 176.300 0.187 0.000 1.093 127 D CA -1.658 52.362 54.000 0.032 0.000 0.882 127 D CB 1.888 42.700 40.800 0.019 0.000 1.185 127 D HN -0.131 nan 8.370 nan 0.000 0.437 128 P HA -0.258 nan 4.420 nan 0.000 0.219 128 P C 1.135 178.512 177.300 0.128 0.000 1.161 128 P CA 2.409 65.695 63.100 0.309 0.000 0.909 128 P CB -0.001 31.834 31.700 0.226 0.000 0.793 129 K N -0.826 119.620 120.400 0.076 0.000 2.362 129 K HA -0.190 4.129 4.320 -0.001 0.000 0.202 129 K C 1.004 177.607 176.600 0.005 0.000 1.045 129 K CA 1.937 58.239 56.287 0.027 0.000 0.936 129 K CB -0.596 31.919 32.500 0.026 0.000 0.747 129 K HN 0.165 nan 8.250 nan 0.000 0.467 130 D N 0.875 121.305 120.400 0.051 0.000 2.355 130 D HA 0.033 4.673 4.640 -0.001 0.000 0.206 130 D C 0.249 176.427 176.300 -0.203 0.000 1.010 130 D CA 0.517 54.542 54.000 0.042 0.000 0.875 130 D CB 0.235 41.166 40.800 0.219 0.000 0.966 130 D HN 0.359 nan 8.370 nan 0.000 0.512 131 A N 1.841 124.420 122.820 -0.402 0.000 2.897 131 A HA 0.113 4.433 4.320 -0.001 0.000 0.287 131 A C 1.314 178.219 177.584 -1.132 0.000 1.748 131 A CA -0.081 51.128 52.037 -1.379 0.000 1.397 131 A CB -0.607 17.688 19.000 -1.175 0.000 1.049 131 A HN 0.085 nan 8.150 nan 0.000 0.592 132 S N 0.340 115.577 115.700 -0.771 0.000 2.881 132 S HA 0.021 4.490 4.470 -0.001 0.000 0.228 132 S C 0.526 175.058 174.600 -0.114 0.000 0.965 132 S CA 0.449 58.476 58.200 -0.288 0.000 0.998 132 S CB -0.878 62.281 63.200 -0.069 0.000 0.795 132 S HN 1.058 nan 8.310 nan 0.000 0.518 133 W N -1.450 119.801 121.300 -0.081 0.000 2.534 133 W HA 0.709 5.369 4.660 -0.001 0.000 0.339 133 W C -0.666 175.821 176.519 -0.054 0.000 0.961 133 W CA -0.922 56.380 57.345 -0.071 0.000 1.545 133 W CB 0.015 29.411 29.460 -0.107 0.000 1.104 133 W HN 0.006 nan 8.180 nan 0.000 0.538 134 L N 2.196 123.237 121.223 -0.303 0.000 2.358 134 L HA 0.712 5.051 4.340 -0.001 0.000 0.268 134 L C 0.726 177.551 176.870 -0.075 0.000 1.032 134 L CA -0.696 54.045 54.840 -0.165 0.000 0.805 134 L CB 1.687 43.569 42.059 -0.295 0.000 1.253 134 L HN 0.087 nan 8.230 nan 0.000 0.452 135 T N -3.306 111.238 114.554 -0.017 0.000 2.888 135 T HA 0.306 4.656 4.350 -0.001 0.000 0.284 135 T C 0.633 175.337 174.700 0.007 0.000 1.017 135 T CA -0.731 61.369 62.100 0.000 0.000 1.022 135 T CB 1.078 69.957 68.868 0.019 0.000 1.013 135 T HN 0.551 nan 8.240 nan 0.000 0.465 136 D N 2.226 122.630 120.400 0.007 0.000 2.412 136 D HA -0.248 4.392 4.640 -0.001 0.000 0.191 136 D C 1.602 177.922 176.300 0.034 0.000 1.019 136 D CA 2.136 56.145 54.000 0.016 0.000 0.866 136 D CB -0.259 40.550 40.800 0.014 0.000 0.966 136 D HN 0.800 nan 8.370 nan 0.000 0.459 137 E N 0.614 120.835 120.200 0.035 0.000 2.219 137 E HA -0.186 4.164 4.350 -0.001 0.000 0.198 137 E C 2.237 178.878 176.600 0.070 0.000 0.998 137 E CA 1.045 57.472 56.400 0.047 0.000 0.818 137 E CB -0.209 29.515 29.700 0.041 0.000 0.741 137 E HN 0.506 nan 8.360 nan 0.000 0.477 138 Q N -0.010 119.834 119.800 0.073 0.000 2.123 138 Q HA 0.019 4.359 4.340 -0.001 0.000 0.196 138 Q C 1.933 178.027 176.000 0.157 0.000 0.958 138 Q CA 0.657 56.526 55.803 0.111 0.000 0.841 138 Q CB 0.009 28.799 28.738 0.086 0.000 0.915 138 Q HN 0.150 nan 8.270 nan 0.000 0.455 139 K N 1.114 121.578 120.400 0.106 0.000 1.969 139 K HA -0.143 4.177 4.320 -0.001 0.000 0.216 139 K C 2.190 178.886 176.600 0.160 0.000 1.048 139 K CA 1.361 57.733 56.287 0.140 0.000 0.948 139 K CB -0.360 32.174 32.500 0.057 0.000 0.726 139 K HN 0.129 nan 8.250 nan 0.000 0.442 140 A N 0.889 123.765 122.820 0.093 0.000 2.032 140 A HA -0.142 4.178 4.320 -0.001 0.000 0.221 140 A C 2.236 179.864 177.584 0.073 0.000 1.165 140 A CA 2.119 54.196 52.037 0.066 0.000 0.645 140 A CB -0.895 18.132 19.000 0.044 0.000 0.807 140 A HN 0.531 nan 8.150 nan 0.000 0.453 141 G N -1.658 107.210 108.800 0.113 0.000 2.492 141 G HA2 0.224 4.184 3.960 -0.001 0.000 0.214 141 G HA3 0.224 4.184 3.960 -0.001 0.000 0.214 141 G C 0.463 175.460 174.900 0.162 0.000 1.147 141 G CA 0.296 45.468 45.100 0.120 0.000 0.809 141 G HN 0.456 nan 8.290 nan 0.000 0.533 142 F N 3.510 123.513 119.950 0.087 0.000 2.443 142 F HA 0.520 5.046 4.527 -0.001 0.000 0.353 142 F C 0.216 176.060 175.800 0.073 0.000 1.101 142 F CA -0.738 57.332 58.000 0.117 0.000 1.226 142 F CB 1.239 40.323 39.000 0.140 0.000 1.140 142 F HN -0.014 nan 8.300 nan 0.000 0.557 143 T N 4.352 118.236 114.554 -1.117 0.000 2.848 143 T HA 0.498 4.848 4.350 -0.001 0.000 0.285 143 T C -2.903 171.023 174.700 -1.291 0.000 0.995 143 T CA -2.384 59.126 62.100 -0.982 0.000 0.970 143 T CB 1.390 70.010 68.868 -0.414 0.000 0.976 143 T HN 0.384 nan 8.240 nan 0.000 0.441 144 P HA -0.022 nan 4.420 nan 0.000 0.262 144 P C -0.459 176.680 177.300 -0.268 0.000 1.151 144 P CA 0.012 62.868 63.100 -0.407 0.000 0.757 144 P CB 0.015 31.557 31.700 -0.264 0.000 0.754 145 F N 4.004 123.826 119.950 -0.213 0.000 2.506 145 F HA 0.212 4.739 4.527 -0.001 0.000 0.351 145 F C 0.515 176.167 175.800 -0.246 0.000 1.136 145 F CA 0.553 58.405 58.000 -0.247 0.000 1.298 145 F CB 0.532 39.386 39.000 -0.244 0.000 1.145 145 F HN 0.265 nan 8.300 nan 0.000 0.593 146 Q N 6.370 125.350 119.800 -1.366 0.000 2.327 146 Q HA 0.371 4.710 4.340 -0.001 0.000 0.265 146 Q C -2.732 172.470 176.000 -1.330 0.000 0.993 146 Q CA -1.804 53.379 55.803 -1.033 0.000 0.885 146 Q CB 2.022 30.431 28.738 -0.548 0.000 1.379 146 Q HN 0.453 nan 8.270 nan 0.000 0.408 147 P HA 0.000 nan 4.420 nan 0.000 0.216 147 P CA 0.000 62.587 63.100 -0.854 0.000 0.800 147 P CB 0.000 31.150 31.700 -0.916 0.000 0.726