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 1au7_1_B DATA FIRST_RESID 5 DATA SEQUENCE GMRALEQFAN EFKVRRIKLG YTQTNVGEAL AAVHGSEFSQ TTICRFENLQ DATA SEQUENCE LSFKNACKLK AILSKWLEEA XXXXXXXXXX XXXXXXXXXX XXXXXXXXKR DATA SEQUENCE RTTISIAAKD ALERHFGEHS KPSSQEIMRM AEELNLEKEV VRVWFCNRRQ DATA SEQUENCE REKRVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 5 G C 0.000 175.100 174.900 0.333 0.000 0.946 5 G CA 0.000 45.296 45.100 0.327 0.000 0.502 6 M N 1.585 121.350 119.600 0.275 0.000 2.108 6 M HA -0.379 nan 4.480 nan 0.000 0.261 6 M C 1.828 178.198 176.300 0.117 0.000 1.066 6 M CA 2.881 58.307 55.300 0.210 0.000 1.107 6 M CB 0.013 32.654 32.600 0.069 0.000 1.356 6 M HN 0.254 8.629 8.290 0.141 0.000 0.406 7 R N -0.789 119.760 120.500 0.081 0.000 2.096 7 R HA -0.309 nan 4.340 nan 0.000 0.235 7 R C 1.534 177.877 176.300 0.071 0.000 1.127 7 R CA 3.296 59.432 56.100 0.060 0.000 0.968 7 R CB -0.405 29.922 30.300 0.045 0.000 0.861 7 R HN 0.311 8.628 8.270 0.078 0.000 0.440 8 A N -1.910 120.956 122.820 0.077 0.000 2.072 8 A HA -0.073 nan 4.320 nan 0.000 0.216 8 A C 2.226 179.865 177.584 0.091 0.000 1.156 8 A CA 2.197 54.281 52.037 0.077 0.000 0.701 8 A CB -0.854 18.174 19.000 0.047 0.000 0.816 8 A HN -0.381 7.818 8.150 0.081 0.000 0.458 9 L N -0.462 120.804 121.223 0.073 0.000 2.049 9 L HA -0.264 nan 4.340 nan 0.000 0.203 9 L C 1.548 178.454 176.870 0.060 0.000 1.074 9 L CA 2.896 57.763 54.840 0.044 0.000 0.749 9 L CB -0.157 41.908 42.059 0.010 0.000 0.907 9 L HN -0.469 7.706 8.230 0.087 0.107 0.439 10 E N -0.911 119.317 120.200 0.046 0.000 2.038 10 E HA -0.520 nan 4.350 nan 0.000 0.195 10 E C 2.437 179.070 176.600 0.056 0.000 1.000 10 E CA 3.927 60.341 56.400 0.023 0.000 0.803 10 E CB -0.305 29.409 29.700 0.023 0.000 0.750 10 E HN 0.334 8.622 8.360 0.060 0.108 0.448 11 Q N -1.549 118.303 119.800 0.086 0.000 2.112 11 Q HA -0.350 nan 4.340 nan 0.000 0.206 11 Q C 2.355 178.448 176.000 0.155 0.000 0.987 11 Q CA 2.893 58.757 55.803 0.102 0.000 0.858 11 Q CB -0.090 28.710 28.738 0.104 0.000 0.905 11 Q HN -0.266 8.053 8.270 0.083 0.000 0.420 12 F N 0.541 120.522 119.950 0.052 0.000 2.084 12 F HA -0.421 nan 4.527 nan 0.000 0.296 12 F C 0.866 176.758 175.800 0.155 0.000 1.111 12 F CA 3.086 61.149 58.000 0.105 0.000 1.224 12 F CB 0.016 39.080 39.000 0.107 0.000 0.991 12 F HN -0.603 7.881 8.300 0.307 0.000 0.471 13 A N -1.464 121.466 122.820 0.182 0.000 1.948 13 A HA -0.478 nan 4.320 nan 0.000 0.220 13 A C 2.277 179.888 177.584 0.045 0.000 1.177 13 A CA 3.279 55.328 52.037 0.021 0.000 0.636 13 A CB -1.108 17.732 19.000 -0.268 0.000 0.815 13 A HN 0.489 8.770 8.150 0.219 0.000 0.449 14 N N -1.536 117.178 118.700 0.023 0.000 2.039 14 N HA -0.307 nan 4.740 nan 0.000 0.193 14 N C 2.416 177.930 175.510 0.006 0.000 1.044 14 N CA 3.506 56.567 53.050 0.018 0.000 0.847 14 N CB -0.104 38.394 38.487 0.018 0.000 1.030 14 N HN -0.241 8.162 8.380 0.031 -0.004 0.422 15 E N -0.394 119.794 120.200 -0.020 0.000 2.204 15 E HA -0.268 nan 4.350 nan 0.000 0.194 15 E C 2.231 178.777 176.600 -0.090 0.000 0.989 15 E CA 2.335 58.705 56.400 -0.050 0.000 0.824 15 E CB -0.423 29.256 29.700 -0.035 0.000 0.756 15 E HN -0.392 7.966 8.360 -0.004 0.000 0.477 16 F N 1.498 121.240 119.950 -0.346 0.000 2.102 16 F HA -0.404 nan 4.527 nan 0.000 0.298 16 F C 1.095 176.835 175.800 -0.100 0.000 1.105 16 F CA 3.713 61.522 58.000 -0.318 0.000 1.239 16 F CB 0.273 39.038 39.000 -0.391 0.000 0.991 16 F HN 0.628 8.719 8.300 -0.169 0.108 0.474 17 K N -0.127 120.271 120.400 -0.004 0.000 2.057 17 K HA -0.393 nan 4.320 nan 0.000 0.207 17 K C 2.140 178.674 176.600 -0.109 0.000 1.049 17 K CA 3.773 60.015 56.287 -0.075 0.000 0.931 17 K CB -0.164 32.359 32.500 0.038 0.000 0.714 17 K HN -0.691 7.646 8.250 0.144 0.000 0.440 18 V N -0.582 119.291 119.914 -0.069 0.000 2.252 18 V HA -0.486 nan 4.120 nan 0.000 0.249 18 V C 2.400 178.453 176.094 -0.068 0.000 1.056 18 V CA 4.337 66.606 62.300 -0.051 0.000 1.022 18 V CB -0.882 30.922 31.823 -0.032 0.000 0.641 18 V HN -0.410 7.754 8.190 -0.043 0.000 0.445 19 R N -1.959 118.480 120.500 -0.101 0.000 2.073 19 R HA -0.358 nan 4.340 nan 0.000 0.234 19 R C 2.015 178.257 176.300 -0.098 0.000 1.134 19 R CA 3.634 59.679 56.100 -0.092 0.000 0.952 19 R CB -0.301 29.943 30.300 -0.093 0.000 0.850 19 R HN 0.049 8.252 8.270 -0.112 0.000 0.433 20 R N -0.299 120.063 120.500 -0.229 0.000 2.096 20 R HA -0.334 nan 4.340 nan 0.000 0.240 20 R C 2.296 178.602 176.300 0.010 0.000 1.139 20 R CA 3.492 59.481 56.100 -0.184 0.000 0.952 20 R CB -0.212 29.786 30.300 -0.504 0.000 0.854 20 R HN 0.095 8.136 8.270 -0.382 0.000 0.436 21 I N -1.155 119.397 120.570 -0.030 0.000 2.133 21 I HA -0.501 nan 4.170 nan 0.000 0.238 21 I C 2.159 178.291 176.117 0.024 0.000 1.074 21 I CA 3.865 65.171 61.300 0.010 0.000 1.342 21 I CB -0.108 37.887 38.000 -0.008 0.000 1.053 21 I HN -0.206 7.956 8.210 -0.081 0.000 0.404 22 K N -0.245 120.160 120.400 0.008 0.000 2.127 22 K HA -0.391 nan 4.320 nan 0.000 0.208 22 K C 2.434 179.053 176.600 0.031 0.000 1.047 22 K CA 3.178 59.472 56.287 0.012 0.000 0.927 22 K CB -0.154 32.346 32.500 0.000 0.000 0.716 22 K HN -0.613 7.631 8.250 -0.010 0.000 0.450 23 L N -4.085 117.182 121.223 0.073 0.000 2.650 23 L HA -0.152 nan 4.340 nan 0.000 0.235 23 L C 0.559 177.507 176.870 0.129 0.000 1.149 23 L CA 0.161 55.083 54.840 0.137 0.000 0.887 23 L CB -0.279 41.920 42.059 0.233 0.000 1.021 23 L HN -0.345 7.930 8.230 0.069 -0.004 0.441 24 G N -2.560 106.275 108.800 0.058 0.000 2.148 24 G HA2 -0.432 nan 3.960 nan 0.000 0.254 24 G HA3 -0.432 nan 3.960 nan 0.000 0.254 24 G C -0.672 174.168 174.900 -0.100 0.000 0.981 24 G CA 0.458 45.526 45.100 -0.053 0.000 0.670 24 G HN -0.136 8.014 8.290 0.060 0.176 0.528 25 Y N -0.604 119.722 120.300 0.043 0.000 2.334 25 Y HA 0.045 nan 4.550 nan 0.000 0.328 25 Y C -0.130 175.778 175.900 0.013 0.000 1.130 25 Y CA -0.311 57.825 58.100 0.060 0.000 1.163 25 Y CB 1.380 39.927 38.460 0.145 0.000 1.207 25 Y HN -0.264 8.212 8.280 0.326 0.000 0.471 26 T N 2.344 117.007 114.554 0.181 0.000 2.902 26 T HA 0.396 nan 4.350 nan 0.000 0.283 26 T C 0.182 174.933 174.700 0.085 0.000 1.009 26 T CA -1.445 60.712 62.100 0.095 0.000 1.051 26 T CB 1.778 70.684 68.868 0.063 0.000 0.999 26 T HN 0.093 8.454 8.240 0.202 0.000 0.474 27 Q N 4.116 123.945 119.800 0.049 0.000 2.197 27 Q HA -0.439 nan 4.340 nan 0.000 0.207 27 Q C 1.501 177.517 176.000 0.026 0.000 0.984 27 Q CA 4.648 60.471 55.803 0.032 0.000 0.869 27 Q CB -0.476 28.286 28.738 0.040 0.000 0.906 27 Q HN 0.378 8.675 8.270 0.045 0.000 0.426 28 T N 0.785 115.364 114.554 0.042 0.000 2.851 28 T HA -0.173 nan 4.350 nan 0.000 0.262 28 T C 2.083 176.818 174.700 0.058 0.000 1.043 28 T CA 4.091 66.216 62.100 0.042 0.000 1.140 28 T CB -0.858 68.035 68.868 0.040 0.000 0.872 28 T HN 0.281 8.513 8.240 0.046 0.035 0.446 29 N N 2.078 120.838 118.700 0.100 0.000 2.069 29 N HA -0.217 nan 4.740 nan 0.000 0.191 29 N C 1.908 177.520 175.510 0.171 0.000 1.031 29 N CA 2.749 55.909 53.050 0.184 0.000 0.852 29 N CB -0.650 38.012 38.487 0.290 0.000 1.018 29 N HN -0.329 8.018 8.380 0.098 0.091 0.423 30 V N -0.500 119.440 119.914 0.044 0.000 2.261 30 V HA -0.361 nan 4.120 nan 0.000 0.246 30 V C 1.855 177.771 176.094 -0.298 0.000 1.047 30 V CA 4.647 66.741 62.300 -0.343 0.000 1.015 30 V CB -0.822 30.684 31.823 -0.528 0.000 0.642 30 V HN 0.382 8.625 8.190 0.087 0.000 0.446 31 G N -2.111 106.614 108.800 -0.125 0.000 2.450 31 G HA2 -0.401 nan 3.960 nan 0.000 0.220 31 G HA3 -0.401 nan 3.960 nan 0.000 0.220 31 G C 1.025 175.921 174.900 -0.005 0.000 1.130 31 G CA 2.154 47.233 45.100 -0.034 0.000 0.760 31 G HN -0.054 8.191 8.290 -0.075 0.000 0.557 32 E N 1.776 121.984 120.200 0.012 0.000 2.230 32 E HA -0.116 nan 4.350 nan 0.000 0.192 32 E C 2.184 178.825 176.600 0.069 0.000 0.987 32 E CA 1.988 58.413 56.400 0.040 0.000 0.841 32 E CB -0.075 29.660 29.700 0.058 0.000 0.783 32 E HN -0.022 8.351 8.360 0.021 0.000 0.481 33 A N -0.221 122.651 122.820 0.087 0.000 2.072 33 A HA -0.010 nan 4.320 nan 0.000 0.216 33 A C 1.981 179.681 177.584 0.193 0.000 1.156 33 A CA 2.272 54.435 52.037 0.210 0.000 0.701 33 A CB -0.529 18.748 19.000 0.462 0.000 0.816 33 A HN -0.097 7.971 8.150 0.040 0.106 0.458 34 L N -2.061 119.172 121.223 0.016 0.000 2.450 34 L HA -0.345 nan 4.340 nan 0.000 0.224 34 L C 0.914 177.865 176.870 0.135 0.000 1.149 34 L CA 2.021 56.898 54.840 0.063 0.000 0.816 34 L CB -0.889 41.179 42.059 0.015 0.000 0.932 34 L HN -0.167 8.008 8.230 -0.092 0.000 0.449 35 A N -1.104 121.776 122.820 0.099 0.000 2.178 35 A HA -0.230 nan 4.320 nan 0.000 0.218 35 A C 1.218 178.858 177.584 0.094 0.000 1.157 35 A CA 2.222 54.304 52.037 0.077 0.000 0.689 35 A CB -1.107 17.920 19.000 0.044 0.000 0.787 35 A HN -0.351 7.792 8.150 0.085 0.057 0.465 36 A N -2.769 120.135 122.820 0.141 0.000 2.169 36 A HA -0.081 nan 4.320 nan 0.000 0.212 36 A C 0.576 178.235 177.584 0.125 0.000 1.153 36 A CA 2.169 54.283 52.037 0.130 0.000 0.756 36 A CB 0.359 19.456 19.000 0.161 0.000 0.813 36 A HN -0.228 7.977 8.150 0.183 0.054 0.471 37 V N -8.432 111.576 119.914 0.157 0.000 3.229 37 V HA 0.332 nan 4.120 nan 0.000 0.239 37 V C 0.884 177.071 176.094 0.155 0.000 1.390 37 V CA 1.160 63.548 62.300 0.147 0.000 1.231 37 V CB 0.856 32.788 31.823 0.183 0.000 1.025 37 V HN -0.396 7.741 8.190 0.183 0.162 0.461 38 H N 1.697 120.793 119.070 0.043 0.000 2.547 38 H HA 0.027 nan 4.556 nan 0.000 0.272 38 H C 0.947 176.252 175.328 -0.038 0.000 0.971 38 H CA 1.744 57.794 56.048 0.004 0.000 1.245 38 H CB 2.367 32.121 29.762 -0.014 0.000 1.440 38 H HN 0.494 8.817 8.280 0.248 0.105 0.540 39 G N -0.958 107.814 108.800 -0.047 0.000 2.195 39 G HA2 -0.339 nan 3.960 nan 0.000 0.246 39 G HA3 -0.339 nan 3.960 nan 0.000 0.246 39 G C -1.040 173.785 174.900 -0.125 0.000 0.984 39 G CA -0.060 44.972 45.100 -0.115 0.000 0.633 39 G HN -0.219 7.994 8.290 0.045 0.104 0.525 40 S N -1.455 114.189 115.700 -0.094 0.000 2.596 40 S HA 0.181 nan 4.470 nan 0.000 0.270 40 S C -2.051 172.510 174.600 -0.066 0.000 1.155 40 S CA -1.555 56.598 58.200 -0.079 0.000 0.827 40 S CB 2.468 65.579 63.200 -0.149 0.000 1.130 40 S HN -0.473 7.737 8.310 -0.024 0.086 0.467 41 E N -0.222 119.902 120.200 -0.127 0.000 2.248 41 E HA 0.524 nan 4.350 nan 0.000 0.272 41 E C -1.368 175.067 176.600 -0.275 0.000 1.008 41 E CA -0.625 55.694 56.400 -0.135 0.000 0.856 41 E CB 1.667 31.340 29.700 -0.045 0.000 1.120 41 E HN 0.209 8.501 8.360 -0.113 0.000 0.397 42 F N 1.324 121.241 119.950 -0.056 0.000 2.470 42 F HA 0.296 nan 4.527 nan 0.000 0.329 42 F C -0.485 175.281 175.800 -0.057 0.000 1.072 42 F CA -0.876 57.075 58.000 -0.081 0.000 0.989 42 F CB 2.925 41.830 39.000 -0.160 0.000 1.193 42 F HN 0.295 8.507 8.300 0.015 0.097 0.481 43 S N 1.435 117.243 115.700 0.180 0.000 2.645 43 S HA 0.138 nan 4.470 nan 0.000 0.266 43 S C 0.834 175.475 174.600 0.069 0.000 1.258 43 S CA -1.254 57.001 58.200 0.092 0.000 0.990 43 S CB 2.181 65.425 63.200 0.073 0.000 0.967 43 S HN 0.253 8.705 8.310 0.236 0.000 0.556 44 Q N 1.428 121.256 119.800 0.047 0.000 2.096 44 Q HA -0.264 nan 4.340 nan 0.000 0.204 44 Q C 2.126 178.148 176.000 0.035 0.000 0.982 44 Q CA 4.038 59.863 55.803 0.036 0.000 0.850 44 Q CB -0.466 28.291 28.738 0.032 0.000 0.901 44 Q HN 0.762 9.057 8.270 0.042 0.000 0.422 45 T N 1.862 116.437 114.554 0.036 0.000 2.652 45 T HA -0.303 nan 4.350 nan 0.000 0.267 45 T C 2.211 176.928 174.700 0.027 0.000 1.039 45 T CA 4.525 66.644 62.100 0.032 0.000 1.153 45 T CB -0.706 68.182 68.868 0.032 0.000 0.863 45 T HN 0.131 8.384 8.240 0.039 0.011 0.428 46 T N 5.337 119.909 114.554 0.029 0.000 2.635 46 T HA -0.352 nan 4.350 nan 0.000 0.267 46 T C 1.813 176.493 174.700 -0.032 0.000 1.040 46 T CA 5.044 67.137 62.100 -0.011 0.000 1.156 46 T CB -0.652 68.214 68.868 -0.002 0.000 0.863 46 T HN -0.624 7.646 8.240 0.051 0.000 0.430 47 I N -0.053 120.502 120.570 -0.024 0.000 2.361 47 I HA -0.334 nan 4.170 nan 0.000 0.251 47 I C 1.624 177.795 176.117 0.090 0.000 1.133 47 I CA 2.140 63.442 61.300 0.003 0.000 1.413 47 I CB -2.086 35.919 38.000 0.008 0.000 1.073 47 I HN -0.304 7.903 8.210 -0.004 0.000 0.424 48 C N 1.296 120.633 119.300 0.062 0.000 2.462 48 C HA -0.432 nan 4.460 nan 0.000 0.278 48 C C 1.855 176.878 174.990 0.055 0.000 1.253 48 C CA 3.995 63.051 59.018 0.062 0.000 1.713 48 C CB -1.502 26.262 27.740 0.040 0.000 2.049 48 C HN 0.285 8.476 8.230 0.043 0.065 0.477 49 R N 0.150 120.672 120.500 0.037 0.000 2.113 49 R HA -0.460 nan 4.340 nan 0.000 0.244 49 R C 2.283 178.592 176.300 0.015 0.000 1.142 49 R CA 3.745 59.855 56.100 0.017 0.000 0.953 49 R CB -0.282 30.023 30.300 0.007 0.000 0.860 49 R HN 0.357 8.538 8.270 0.032 0.107 0.438 50 F N -0.008 119.880 119.950 -0.103 0.000 2.095 50 F HA -0.314 nan 4.527 nan 0.000 0.298 50 F C 2.012 177.772 175.800 -0.067 0.000 1.104 50 F CA 3.259 61.182 58.000 -0.128 0.000 1.232 50 F CB 0.001 38.861 39.000 -0.233 0.000 0.987 50 F HN 0.249 8.628 8.300 0.132 0.000 0.475 51 E N -1.898 118.374 120.200 0.119 0.000 2.110 51 E HA -0.280 nan 4.350 nan 0.000 0.193 51 E C 1.476 178.042 176.600 -0.057 0.000 0.988 51 E CA 2.434 58.878 56.400 0.073 0.000 0.804 51 E CB 0.041 29.860 29.700 0.198 0.000 0.745 51 E HN -0.389 8.137 8.360 0.276 0.000 0.458 52 N N -3.804 114.869 118.700 -0.045 0.000 2.398 52 N HA -0.038 nan 4.740 nan 0.000 0.188 52 N C 0.114 175.570 175.510 -0.090 0.000 1.122 52 N CA 0.367 53.386 53.050 -0.051 0.000 0.866 52 N CB 1.410 39.887 38.487 -0.017 0.000 0.970 52 N HN -0.013 8.363 8.380 -0.006 0.000 0.462 53 L N -4.306 116.819 121.223 -0.163 0.000 3.717 53 L HA -0.395 nan 4.340 nan 0.000 0.411 53 L C -0.555 176.262 176.870 -0.089 0.000 1.233 53 L CA 0.881 55.613 54.840 -0.179 0.000 0.917 53 L CB -2.348 39.610 42.059 -0.167 0.000 1.902 53 L HN -0.188 7.708 8.230 -0.204 0.212 0.894 54 Q N -0.029 119.734 119.800 -0.062 0.000 3.041 54 Q HA 0.069 nan 4.340 nan 0.000 0.372 54 Q C -1.509 174.478 176.000 -0.022 0.000 1.241 54 Q CA 0.057 55.842 55.803 -0.030 0.000 1.010 54 Q CB -0.473 28.254 28.738 -0.017 0.000 1.467 54 Q HN 0.140 8.245 8.270 -0.071 0.123 0.462 55 L N -1.623 119.585 121.223 -0.025 0.000 2.510 55 L HA 0.225 nan 4.340 nan 0.000 0.252 55 L C -0.969 175.906 176.870 0.009 0.000 1.091 55 L CA -1.343 53.490 54.840 -0.011 0.000 0.888 55 L CB 3.223 45.270 42.059 -0.020 0.000 1.507 55 L HN -0.540 7.585 8.230 -0.036 0.084 0.407 56 S N 1.066 116.779 115.700 0.022 0.000 2.600 56 S HA 0.018 nan 4.470 nan 0.000 0.265 56 S C 1.005 175.660 174.600 0.092 0.000 1.325 56 S CA -0.063 58.173 58.200 0.059 0.000 1.002 56 S CB 1.707 64.940 63.200 0.055 0.000 0.921 56 S HN 0.002 8.320 8.310 0.013 0.000 0.554 57 F N 4.175 124.108 119.950 -0.028 0.000 2.134 57 F HA -0.270 nan 4.527 nan 0.000 0.299 57 F C 1.442 177.228 175.800 -0.023 0.000 1.097 57 F CA 3.253 61.234 58.000 -0.031 0.000 1.264 57 F CB -0.023 38.961 39.000 -0.026 0.000 1.001 57 F HN 0.410 8.862 8.300 0.254 0.000 0.479 58 K N -1.804 118.643 120.400 0.078 0.000 2.009 58 K HA -0.474 nan 4.320 nan 0.000 0.210 58 K C 2.358 178.905 176.600 -0.090 0.000 1.049 58 K CA 3.761 60.031 56.287 -0.028 0.000 0.929 58 K CB -0.653 31.874 32.500 0.045 0.000 0.714 58 K HN 0.042 8.413 8.250 0.202 0.000 0.440 59 N N -1.055 117.619 118.700 -0.044 0.000 2.058 59 N HA -0.322 nan 4.740 nan 0.000 0.191 59 N C 1.856 177.320 175.510 -0.076 0.000 1.037 59 N CA 2.864 55.884 53.050 -0.050 0.000 0.848 59 N CB 0.227 38.700 38.487 -0.023 0.000 1.021 59 N HN -0.547 7.830 8.380 -0.005 0.000 0.422 60 A N -0.495 122.279 122.820 -0.076 0.000 1.908 60 A HA -0.313 nan 4.320 nan 0.000 0.218 60 A C 2.132 179.677 177.584 -0.065 0.000 1.181 60 A CA 3.249 55.263 52.037 -0.038 0.000 0.627 60 A CB -0.750 18.171 19.000 -0.132 0.000 0.818 60 A HN 0.155 8.262 8.150 -0.073 0.000 0.445 61 C N -2.085 117.060 119.300 -0.258 0.000 2.446 61 C HA -0.312 nan 4.460 nan 0.000 0.277 61 C C 2.318 177.189 174.990 -0.199 0.000 1.275 61 C CA 3.978 62.816 59.018 -0.300 0.000 1.727 61 C CB -1.886 25.557 27.740 -0.495 0.000 2.010 61 C HN -0.043 7.968 8.230 -0.365 0.000 0.486 62 K N 0.183 120.487 120.400 -0.160 0.000 2.032 62 K HA -0.347 nan 4.320 nan 0.000 0.209 62 K C 2.461 178.966 176.600 -0.158 0.000 1.048 62 K CA 3.544 59.758 56.287 -0.121 0.000 0.927 62 K CB -0.275 32.180 32.500 -0.075 0.000 0.712 62 K HN -0.563 7.590 8.250 -0.163 0.000 0.441 63 L N -1.270 119.829 121.223 -0.206 0.000 2.046 63 L HA -0.377 nan 4.340 nan 0.000 0.208 63 L C 1.508 178.116 176.870 -0.436 0.000 1.077 63 L CA 2.930 57.539 54.840 -0.385 0.000 0.747 63 L CB -0.271 41.504 42.059 -0.474 0.000 0.896 63 L HN -0.194 7.941 8.230 -0.158 0.000 0.432 64 K N -1.299 118.962 120.400 -0.232 0.000 2.286 64 K HA -0.428 nan 4.320 nan 0.000 0.203 64 K C 1.999 178.367 176.600 -0.386 0.000 1.045 64 K CA 3.158 59.273 56.287 -0.287 0.000 0.935 64 K CB -0.100 32.258 32.500 -0.237 0.000 0.737 64 K HN 0.172 8.329 8.250 -0.049 0.063 0.460 65 A N -0.867 121.796 122.820 -0.262 0.000 1.861 65 A HA -0.140 nan 4.320 nan 0.000 0.212 65 A C 1.917 179.434 177.584 -0.112 0.000 1.199 65 A CA 2.705 54.636 52.037 -0.176 0.000 0.613 65 A CB -0.370 18.560 19.000 -0.116 0.000 0.846 65 A HN -0.509 7.354 8.150 -0.230 0.149 0.446 66 I N -0.749 119.749 120.570 -0.121 0.000 2.091 66 I HA -0.500 nan 4.170 nan 0.000 0.239 66 I C 2.087 178.181 176.117 -0.039 0.000 1.061 66 I CA 2.697 63.965 61.300 -0.054 0.000 1.317 66 I CB -1.238 36.702 38.000 -0.100 0.000 1.031 66 I HN -0.727 7.389 8.210 -0.156 0.000 0.401 67 L N -3.658 117.444 121.223 -0.203 0.000 2.187 67 L HA -0.392 nan 4.340 nan 0.000 0.213 67 L C 2.488 179.483 176.870 0.208 0.000 1.100 67 L CA 3.225 57.970 54.840 -0.158 0.000 0.765 67 L CB -0.941 40.655 42.059 -0.770 0.000 0.904 67 L HN 0.356 8.373 8.230 -0.355 0.000 0.437 68 S N -0.829 114.976 115.700 0.175 0.000 2.395 68 S HA -0.290 nan 4.470 nan 0.000 0.225 68 S C 1.690 176.418 174.600 0.213 0.000 1.027 68 S CA 2.867 61.248 58.200 0.301 0.000 0.965 68 S CB -0.525 62.733 63.200 0.096 0.000 0.812 68 S HN -0.612 7.557 8.310 0.001 0.141 0.482 69 K N 2.478 122.966 120.400 0.146 0.000 1.991 69 K HA -0.371 nan 4.320 nan 0.000 0.212 69 K C 1.611 178.313 176.600 0.170 0.000 1.049 69 K CA 3.470 59.833 56.287 0.126 0.000 0.932 69 K CB -0.173 32.391 32.500 0.106 0.000 0.717 69 K HN -0.519 7.788 8.250 0.095 0.000 0.441 70 W N -0.685 120.635 121.300 0.034 0.000 2.317 70 W HA -0.421 nan 4.660 nan 0.000 0.318 70 W C 1.721 178.253 176.519 0.020 0.000 1.227 70 W CA 3.642 61.001 57.345 0.024 0.000 1.269 70 W CB -0.047 29.424 29.460 0.019 0.000 1.155 70 W HN -0.396 7.987 8.180 0.339 0.000 0.484 71 L N -1.166 120.244 121.223 0.313 0.000 1.971 71 L HA -0.528 nan 4.340 nan 0.000 0.215 71 L C 1.426 178.216 176.870 -0.134 0.000 1.072 71 L CA 3.270 58.138 54.840 0.048 0.000 0.758 71 L CB -0.304 41.959 42.059 0.341 0.000 0.889 71 L HN -0.490 8.087 8.230 0.580 0.000 0.433 72 E N -3.133 117.057 120.200 -0.015 0.000 2.268 72 E HA -0.240 nan 4.350 nan 0.000 0.195 72 E C 1.405 177.943 176.600 -0.102 0.000 0.995 72 E CA 1.676 58.051 56.400 -0.043 0.000 0.836 72 E CB 0.269 29.974 29.700 0.010 0.000 0.763 72 E HN -0.666 7.736 8.360 0.070 0.000 0.491 73 E N -1.133 118.979 120.200 -0.146 0.000 2.072 73 E HA -0.173 nan 4.350 nan 0.000 0.190 73 E C 0.195 176.633 176.600 -0.270 0.000 0.982 73 E CA 1.037 57.335 56.400 -0.170 0.000 0.803 73 E CB 0.745 30.349 29.700 -0.160 0.000 0.755 73 E HN -0.661 7.528 8.360 -0.120 0.098 0.453 104 R N 1.990 122.496 120.500 0.010 0.000 2.205 104 R HA 0.138 nan 4.340 nan 0.000 0.342 104 R C -0.322 175.987 176.300 0.015 0.000 1.058 104 R CA -0.556 55.550 56.100 0.010 0.000 0.904 104 R CB 0.371 30.675 30.300 0.007 0.000 1.089 104 R HN 0.306 8.582 8.270 0.010 0.000 0.471 105 R N 3.444 123.955 120.500 0.017 0.000 2.500 105 R HA -0.215 nan 4.340 nan 0.000 0.281 105 R C -0.316 175.996 176.300 0.021 0.000 0.953 105 R CA 0.721 56.834 56.100 0.022 0.000 1.108 105 R CB 0.488 30.802 30.300 0.022 0.000 0.901 105 R HN 0.140 8.420 8.270 0.016 0.000 0.410 106 T N 5.039 119.608 114.554 0.025 0.000 2.767 106 T HA 0.151 nan 4.350 nan 0.000 0.284 106 T C -0.200 174.514 174.700 0.023 0.000 0.973 106 T CA -0.479 61.634 62.100 0.022 0.000 0.996 106 T CB 0.953 69.836 68.868 0.025 0.000 0.927 106 T HN -0.189 8.070 8.240 0.032 0.000 0.456 107 T N 3.059 117.622 114.554 0.014 0.000 2.744 107 T HA 0.218 nan 4.350 nan 0.000 0.291 107 T C -0.460 174.240 174.700 -0.000 0.000 0.957 107 T CA -0.835 61.273 62.100 0.012 0.000 1.002 107 T CB 0.311 69.185 68.868 0.009 0.000 0.919 107 T HN 0.213 8.459 8.240 0.010 0.000 0.468 108 I N 5.223 125.789 120.570 -0.006 0.000 2.315 108 I HA 0.146 nan 4.170 nan 0.000 0.291 108 I C 0.531 176.621 176.117 -0.045 0.000 1.006 108 I CA -2.118 59.157 61.300 -0.042 0.000 1.265 108 I CB 0.499 38.448 38.000 -0.084 0.000 1.387 108 I HN 0.300 8.516 8.210 0.011 0.000 0.475 109 S N 6.417 122.089 115.700 -0.048 0.000 2.572 109 S HA 0.011 nan 4.470 nan 0.000 0.267 109 S C 0.618 175.189 174.600 -0.048 0.000 1.361 109 S CA -0.537 57.640 58.200 -0.039 0.000 1.009 109 S CB 1.149 64.328 63.200 -0.034 0.000 0.888 109 S HN 0.233 8.515 8.310 -0.048 0.000 0.553 110 I N -0.278 120.273 120.570 -0.032 0.000 3.609 110 I HA -0.204 nan 4.170 nan 0.000 0.305 110 I C -0.379 175.718 176.117 -0.034 0.000 1.239 110 I CA 1.199 62.482 61.300 -0.029 0.000 1.191 110 I CB -1.733 36.258 38.000 -0.016 0.000 1.020 110 I HN 0.444 8.640 8.210 -0.024 0.000 0.471 111 A N 0.358 123.152 122.820 -0.044 0.000 1.933 111 A HA 0.237 nan 4.320 nan 0.000 0.198 111 A C 0.472 178.020 177.584 -0.061 0.000 1.617 111 A CA 0.431 52.444 52.037 -0.041 0.000 1.039 111 A CB 0.752 19.734 19.000 -0.029 0.000 1.066 111 A HN -0.684 7.314 8.150 -0.049 0.122 0.484 112 A N -0.957 121.813 122.820 -0.083 0.000 1.872 112 A HA -0.074 nan 4.320 nan 0.000 0.214 112 A C 2.126 179.578 177.584 -0.220 0.000 1.187 112 A CA 2.507 54.469 52.037 -0.125 0.000 0.614 112 A CB 0.007 18.932 19.000 -0.125 0.000 0.826 112 A HN -0.515 7.593 8.150 -0.071 0.000 0.442 113 K N -0.663 119.601 120.400 -0.227 0.000 2.009 113 K HA -0.325 nan 4.320 nan 0.000 0.210 113 K C 0.908 177.366 176.600 -0.238 0.000 1.049 113 K CA 3.186 59.288 56.287 -0.307 0.000 0.929 113 K CB 0.059 32.480 32.500 -0.132 0.000 0.714 113 K HN 0.343 8.500 8.250 -0.156 0.000 0.440 114 D N -4.774 115.559 120.400 -0.111 0.000 2.325 114 D HA -0.002 nan 4.640 nan 0.000 0.234 114 D C -0.129 176.143 176.300 -0.048 0.000 1.122 114 D CA 0.444 54.412 54.000 -0.053 0.000 0.850 114 D CB -1.677 39.112 40.800 -0.020 0.000 0.921 114 D HN 0.041 8.355 8.370 -0.094 0.000 0.513 115 A N -2.643 120.127 122.820 -0.082 0.000 2.456 115 A HA 0.264 nan 4.320 nan 0.000 0.237 115 A C -0.215 177.382 177.584 0.022 0.000 1.217 115 A CA 0.498 52.521 52.037 -0.022 0.000 0.962 115 A CB 1.366 20.359 19.000 -0.012 0.000 1.079 115 A HN -0.180 7.666 8.150 -0.146 0.217 0.536 116 L N -0.872 120.240 121.223 -0.184 0.000 2.253 116 L HA -0.177 nan 4.340 nan 0.000 0.205 116 L C 1.754 178.540 176.870 -0.140 0.000 1.078 116 L CA 2.735 57.387 54.840 -0.313 0.000 0.805 116 L CB 0.438 41.795 42.059 -1.169 0.000 0.963 116 L HN -0.513 7.411 8.230 -0.293 0.130 0.459 117 E N -0.569 119.559 120.200 -0.120 0.000 2.268 117 E HA -0.361 nan 4.350 nan 0.000 0.195 117 E C 2.054 178.775 176.600 0.203 0.000 0.995 117 E CA 3.773 60.273 56.400 0.166 0.000 0.836 117 E CB -0.282 29.498 29.700 0.133 0.000 0.763 117 E HN -0.467 7.739 8.360 -0.257 0.000 0.491 118 R N -3.910 116.666 120.500 0.126 0.000 2.240 118 R HA -0.104 nan 4.340 nan 0.000 0.203 118 R C 1.642 178.010 176.300 0.115 0.000 1.011 118 R CA 1.589 57.741 56.100 0.088 0.000 1.007 118 R CB -0.407 29.897 30.300 0.006 0.000 0.911 118 R HN 0.209 8.439 8.270 0.072 0.083 0.468 119 H N -0.775 118.406 119.070 0.185 0.000 2.497 119 H HA -0.053 nan 4.556 nan 0.000 0.282 119 H C 1.467 177.036 175.328 0.401 0.000 1.003 119 H CA 2.773 58.977 56.048 0.261 0.000 1.307 119 H CB 0.952 30.907 29.762 0.321 0.000 1.437 119 H HN -0.460 7.835 8.280 0.340 0.189 0.544 120 F N 0.208 120.392 119.950 0.390 0.000 2.113 120 F HA -0.320 nan 4.527 nan 0.000 0.297 120 F C 0.681 176.604 175.800 0.205 0.000 1.103 120 F CA 2.991 61.212 58.000 0.367 0.000 1.248 120 F CB 0.243 39.385 39.000 0.237 0.000 0.999 120 F HN -0.298 8.259 8.300 0.591 0.097 0.475 121 G N -3.002 105.968 108.800 0.283 0.000 2.442 121 G HA2 -0.239 nan 3.960 nan 0.000 0.219 121 G HA3 -0.239 nan 3.960 nan 0.000 0.219 121 G C 0.781 175.634 174.900 -0.079 0.000 1.141 121 G CA 0.990 46.134 45.100 0.073 0.000 0.763 121 G HN -0.628 7.898 8.290 0.394 0.000 0.554 122 E N 0.177 120.322 120.200 -0.092 0.000 2.015 122 E HA -0.164 nan 4.350 nan 0.000 0.191 122 E C 0.378 176.556 176.600 -0.705 0.000 0.991 122 E CA 1.882 58.063 56.400 -0.365 0.000 0.802 122 E CB 0.539 30.090 29.700 -0.249 0.000 0.759 122 E HN -0.055 8.301 8.360 0.039 0.027 0.447 123 H N -0.877 118.233 119.070 0.066 0.000 3.017 123 H HA 0.212 nan 4.556 nan 0.000 0.340 123 H C -1.142 174.191 175.328 0.010 0.000 1.014 123 H CA -0.945 55.110 56.048 0.013 0.000 1.341 123 H CB 1.941 31.724 29.762 0.036 0.000 1.739 123 H HN -0.203 8.122 8.280 0.075 0.000 0.506 124 S N 2.788 118.445 115.700 -0.072 0.000 2.660 124 S HA -0.098 nan 4.470 nan 0.000 0.227 124 S C -1.322 173.343 174.600 0.109 0.000 0.948 124 S CA 0.749 58.819 58.200 -0.216 0.000 0.948 124 S CB 0.504 63.192 63.200 -0.852 0.000 0.779 124 S HN 0.212 8.473 8.310 -0.081 0.000 0.487 125 K N -0.279 120.180 120.400 0.097 0.000 3.098 125 K HA 0.384 nan 4.320 nan 0.000 0.204 125 K C -3.007 173.572 176.600 -0.035 0.000 1.210 125 K CA -1.037 55.280 56.287 0.049 0.000 0.899 125 K CB -0.762 31.756 32.500 0.029 0.000 1.176 125 K HN -0.149 8.082 8.250 0.103 0.080 0.585 126 P HA 0.094 nan 4.420 nan 0.000 0.274 126 P C -1.135 176.074 177.300 -0.153 0.000 1.231 126 P CA -0.700 62.293 63.100 -0.178 0.000 0.790 126 P CB 0.950 32.438 31.700 -0.352 0.000 0.951 127 S N 1.408 117.037 115.700 -0.118 0.000 2.693 127 S HA 0.133 nan 4.470 nan 0.000 0.276 127 S C 1.373 175.919 174.600 -0.089 0.000 1.192 127 S CA -0.727 57.420 58.200 -0.089 0.000 0.994 127 S CB 1.632 64.790 63.200 -0.071 0.000 1.012 127 S HN -0.140 8.102 8.310 -0.113 0.000 0.550 128 S N 1.939 117.600 115.700 -0.064 0.000 2.408 128 S HA -0.372 nan 4.470 nan 0.000 0.241 128 S C 1.932 176.499 174.600 -0.056 0.000 1.080 128 S CA 3.185 61.352 58.200 -0.054 0.000 1.109 128 S CB -0.047 63.132 63.200 -0.036 0.000 0.966 128 S HN 0.420 8.699 8.310 -0.053 0.000 0.449 129 Q N -1.178 118.591 119.800 -0.052 0.000 2.079 129 Q HA -0.239 nan 4.340 nan 0.000 0.200 129 Q C 2.007 177.973 176.000 -0.058 0.000 0.974 129 Q CA 3.241 59.017 55.803 -0.046 0.000 0.840 129 Q CB -0.266 28.450 28.738 -0.037 0.000 0.898 129 Q HN 0.230 8.449 8.270 -0.052 0.019 0.430 130 E N 0.762 120.916 120.200 -0.077 0.000 2.072 130 E HA -0.238 nan 4.350 nan 0.000 0.191 130 E C 2.281 178.799 176.600 -0.137 0.000 0.985 130 E CA 2.540 58.884 56.400 -0.094 0.000 0.801 130 E CB -0.664 28.979 29.700 -0.096 0.000 0.750 130 E HN -0.545 7.767 8.360 -0.080 0.000 0.452 131 I N -0.540 119.933 120.570 -0.162 0.000 2.361 131 I HA -0.469 nan 4.170 nan 0.000 0.251 131 I C 2.017 178.082 176.117 -0.088 0.000 1.133 131 I CA 3.820 65.021 61.300 -0.166 0.000 1.413 131 I CB -0.377 37.535 38.000 -0.147 0.000 1.073 131 I HN -0.508 7.611 8.210 -0.152 0.000 0.424 132 M N 0.252 119.812 119.600 -0.066 0.000 2.156 132 M HA -0.394 nan 4.480 nan 0.000 0.264 132 M C 1.799 178.076 176.300 -0.039 0.000 1.067 132 M CA 4.179 59.455 55.300 -0.040 0.000 1.131 132 M CB -0.068 32.513 32.600 -0.031 0.000 1.368 132 M HN -0.673 7.575 8.290 -0.069 0.001 0.416 133 R N -1.150 119.322 120.500 -0.046 0.000 2.081 133 R HA -0.356 nan 4.340 nan 0.000 0.235 133 R C 2.493 178.768 176.300 -0.042 0.000 1.131 133 R CA 3.643 59.722 56.100 -0.034 0.000 0.960 133 R CB -0.123 30.161 30.300 -0.026 0.000 0.856 133 R HN 0.095 8.334 8.270 -0.052 0.000 0.436 134 M N -1.108 118.441 119.600 -0.085 0.000 2.117 134 M HA -0.370 nan 4.480 nan 0.000 0.262 134 M C 1.961 178.228 176.300 -0.055 0.000 1.065 134 M CA 3.785 59.019 55.300 -0.111 0.000 1.114 134 M CB -0.121 32.351 32.600 -0.213 0.000 1.361 134 M HN 0.426 8.652 8.290 -0.106 0.000 0.408 135 A N -1.309 121.486 122.820 -0.040 0.000 1.883 135 A HA -0.350 nan 4.320 nan 0.000 0.217 135 A C 2.242 179.816 177.584 -0.016 0.000 1.186 135 A CA 3.247 55.273 52.037 -0.020 0.000 0.624 135 A CB -1.149 17.845 19.000 -0.010 0.000 0.822 135 A HN -0.107 8.014 8.150 -0.048 0.000 0.444 136 E N -1.473 118.718 120.200 -0.015 0.000 2.038 136 E HA -0.360 nan 4.350 nan 0.000 0.195 136 E C 3.182 179.780 176.600 -0.004 0.000 1.000 136 E CA 3.584 59.979 56.400 -0.008 0.000 0.803 136 E CB 0.012 29.708 29.700 -0.007 0.000 0.750 136 E HN -0.247 8.101 8.360 -0.020 0.000 0.448 137 E N -0.722 119.478 120.200 -0.001 0.000 2.204 137 E HA -0.207 nan 4.350 nan 0.000 0.194 137 E C 1.476 178.079 176.600 0.006 0.000 0.989 137 E CA 2.419 58.825 56.400 0.009 0.000 0.824 137 E CB -0.092 29.624 29.700 0.028 0.000 0.756 137 E HN -0.102 8.255 8.360 -0.005 0.000 0.477 138 L N -1.437 119.784 121.223 -0.005 0.000 2.628 138 L HA 0.076 nan 4.340 nan 0.000 0.229 138 L C -0.650 176.211 176.870 -0.015 0.000 1.137 138 L CA -0.711 54.121 54.840 -0.013 0.000 0.909 138 L CB 0.070 42.112 42.059 -0.029 0.000 1.137 138 L HN -0.335 7.889 8.230 -0.010 0.000 0.470 139 N N -1.566 117.129 118.700 -0.009 0.000 2.701 139 N HA -0.322 nan 4.740 nan 0.000 0.250 139 N C -1.370 174.135 175.510 -0.009 0.000 1.046 139 N CA 1.356 54.401 53.050 -0.007 0.000 0.733 139 N CB -0.890 37.594 38.487 -0.006 0.000 0.973 139 N HN -0.394 7.788 8.380 -0.007 0.194 0.541 140 L N -3.224 117.993 121.223 -0.010 0.000 2.347 140 L HA 0.333 nan 4.340 nan 0.000 0.268 140 L C -0.726 176.145 176.870 0.001 0.000 1.019 140 L CA -1.719 53.116 54.840 -0.007 0.000 0.806 140 L CB 2.576 44.626 42.059 -0.014 0.000 1.339 140 L HN -0.368 7.832 8.230 -0.012 0.024 0.463 141 E N -2.154 118.051 120.200 0.009 0.000 2.197 141 E HA 0.182 nan 4.350 nan 0.000 0.281 141 E C 0.621 177.234 176.600 0.023 0.000 0.995 141 E CA -1.281 55.127 56.400 0.013 0.000 0.808 141 E CB 0.939 30.648 29.700 0.015 0.000 1.093 141 E HN 0.113 8.480 8.360 0.011 0.000 0.394 142 K N 5.468 125.878 120.400 0.017 0.000 2.137 142 K HA -0.480 nan 4.320 nan 0.000 0.216 142 K C 1.908 178.534 176.600 0.043 0.000 1.052 142 K CA 3.661 59.960 56.287 0.020 0.000 0.939 142 K CB -0.375 32.130 32.500 0.009 0.000 0.724 142 K HN 0.867 9.123 8.250 0.010 0.000 0.465 143 E N -3.322 116.904 120.200 0.043 0.000 2.204 143 E HA -0.157 nan 4.350 nan 0.000 0.194 143 E C 2.464 179.115 176.600 0.085 0.000 0.989 143 E CA 2.506 58.941 56.400 0.058 0.000 0.824 143 E CB -0.268 29.458 29.700 0.043 0.000 0.756 143 E HN 0.179 8.543 8.360 0.032 0.015 0.477 144 V N -3.355 116.609 119.914 0.083 0.000 2.488 144 V HA -0.117 nan 4.120 nan 0.000 0.246 144 V C 1.675 177.875 176.094 0.175 0.000 1.046 144 V CA 3.783 66.148 62.300 0.109 0.000 1.053 144 V CB -0.787 31.080 31.823 0.072 0.000 0.679 144 V HN 0.382 8.506 8.190 0.065 0.105 0.458 145 V N 1.733 121.742 119.914 0.159 0.000 2.358 145 V HA -0.442 nan 4.120 nan 0.000 0.246 145 V C 1.836 178.173 176.094 0.404 0.000 1.047 145 V CA 4.156 66.610 62.300 0.256 0.000 1.035 145 V CB -1.461 30.458 31.823 0.160 0.000 0.658 145 V HN -0.708 7.545 8.190 0.105 0.000 0.452 146 R N -0.470 120.174 120.500 0.240 0.000 2.082 146 R HA -0.375 nan 4.340 nan 0.000 0.234 146 R C 1.930 178.388 176.300 0.264 0.000 1.136 146 R CA 3.862 60.091 56.100 0.216 0.000 0.935 146 R CB 0.099 30.465 30.300 0.110 0.000 0.842 146 R HN -0.167 8.197 8.270 0.158 0.000 0.430 147 V N -1.671 118.364 119.914 0.203 0.000 2.594 147 V HA -0.315 nan 4.120 nan 0.000 0.253 147 V C 1.958 178.157 176.094 0.175 0.000 1.069 147 V CA 3.807 66.202 62.300 0.158 0.000 1.082 147 V CB -1.141 30.747 31.823 0.108 0.000 0.680 147 V HN -0.277 8.015 8.190 0.170 0.000 0.469 148 W N 1.441 122.786 121.300 0.075 0.000 2.379 148 W HA -0.413 nan 4.660 nan 0.000 0.307 148 W C 1.390 177.874 176.519 -0.058 0.000 1.200 148 W CA 4.518 61.851 57.345 -0.020 0.000 1.297 148 W CB 0.300 29.727 29.460 -0.056 0.000 1.140 148 W HN -0.060 8.290 8.180 0.425 0.085 0.507 149 F N -1.423 118.714 119.950 0.311 0.000 2.095 149 F HA -0.572 nan 4.527 nan 0.000 0.298 149 F C 2.326 178.146 175.800 0.033 0.000 1.104 149 F CA 4.994 63.124 58.000 0.217 0.000 1.232 149 F CB -0.303 38.885 39.000 0.313 0.000 0.987 149 F HN -0.225 8.559 8.300 0.807 0.000 0.475 150 C N -1.861 117.556 119.300 0.196 0.000 2.429 150 C HA -0.460 nan 4.460 nan 0.000 0.277 150 C C 2.262 177.227 174.990 -0.041 0.000 1.262 150 C CA 3.842 62.913 59.018 0.088 0.000 1.733 150 C CB -1.940 25.845 27.740 0.074 0.000 2.010 150 C HN 0.051 8.439 8.230 0.264 0.000 0.483 151 N N -0.046 118.558 118.700 -0.159 0.000 2.142 151 N HA -0.283 nan 4.740 nan 0.000 0.186 151 N C 2.105 177.365 175.510 -0.417 0.000 1.023 151 N CA 3.624 56.511 53.050 -0.272 0.000 0.852 151 N CB -0.160 38.134 38.487 -0.322 0.000 0.998 151 N HN -0.160 8.139 8.380 -0.134 0.000 0.424 152 R N 0.350 120.426 120.500 -0.708 0.000 2.127 152 R HA -0.303 nan 4.340 nan 0.000 0.238 152 R C 2.272 178.341 176.300 -0.384 0.000 1.134 152 R CA 2.353 57.908 56.100 -0.909 0.000 0.975 152 R CB -0.482 28.798 30.300 -1.700 0.000 0.865 152 R HN 0.449 8.103 8.270 -0.846 0.108 0.447 153 R N -1.360 119.097 120.500 -0.072 0.000 2.066 153 R HA -0.321 nan 4.340 nan 0.000 0.232 153 R C 2.525 178.837 176.300 0.019 0.000 1.131 153 R CA 3.455 59.626 56.100 0.118 0.000 0.955 153 R CB -0.448 29.945 30.300 0.154 0.000 0.851 153 R HN -0.357 7.863 8.270 -0.078 0.004 0.432 154 Q N -1.225 118.549 119.800 -0.042 0.000 2.096 154 Q HA -0.357 nan 4.340 nan 0.000 0.204 154 Q C 2.119 178.086 176.000 -0.056 0.000 0.982 154 Q CA 2.956 58.732 55.803 -0.044 0.000 0.850 154 Q CB -0.207 28.494 28.738 -0.061 0.000 0.901 154 Q HN -0.495 7.738 8.270 -0.062 0.000 0.422 155 R N -1.498 118.938 120.500 -0.106 0.000 2.096 155 R HA -0.363 nan 4.340 nan 0.000 0.240 155 R C 2.801 179.076 176.300 -0.043 0.000 1.139 155 R CA 3.167 59.205 56.100 -0.104 0.000 0.952 155 R CB -0.130 30.058 30.300 -0.186 0.000 0.854 155 R HN -0.502 7.674 8.270 -0.163 -0.004 0.436 156 E N -1.203 118.997 120.200 0.000 0.000 2.118 156 E HA -0.232 nan 4.350 nan 0.000 0.195 156 E C 1.911 178.528 176.600 0.027 0.000 0.992 156 E CA 2.378 58.806 56.400 0.048 0.000 0.804 156 E CB -0.476 29.296 29.700 0.120 0.000 0.741 156 E HN -0.665 7.692 8.360 -0.004 0.000 0.458 157 K N -3.795 116.615 120.400 0.017 0.000 2.487 157 K HA -0.079 nan 4.320 nan 0.000 0.192 157 K C 0.242 176.842 176.600 0.000 0.000 1.027 157 K CA 0.160 56.453 56.287 0.010 0.000 1.054 157 K CB 0.175 32.681 32.500 0.010 0.000 0.824 157 K HN -0.737 7.428 8.250 0.017 0.095 0.510 158 R N -0.567 119.929 120.500 -0.007 0.000 2.539 158 R HA -0.053 nan 4.340 nan 0.000 0.275 158 R C 1.230 177.526 176.300 -0.006 0.000 1.077 158 R CA -0.070 56.023 56.100 -0.011 0.000 1.097 158 R CB 0.469 30.757 30.300 -0.021 0.000 1.018 158 R HN -0.614 7.474 8.270 -0.010 0.176 0.483 159 V N 3.672 123.582 119.914 -0.006 0.000 2.214 159 V HA -0.249 nan 4.120 nan 0.000 0.244 159 V C 1.207 177.299 176.094 -0.004 0.000 1.045 159 V CA 2.141 64.439 62.300 -0.004 0.000 0.993 159 V CB -0.134 31.687 31.823 -0.004 0.000 0.633 159 V HN 0.435 8.620 8.190 -0.008 0.000 0.449 160 K N 0.000 120.396 120.400 -0.006 0.000 2.780 160 K HA 0.000 nan 4.320 nan 0.000 0.191 160 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 160 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 160 K HN 0.000 8.245 8.250 -0.008 0.000 0.543