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 1yhu_1_S DATA FIRST_RESID 1 DATA SEQUENCE AANcADAAAA IVQAQWEDVW SAAAAAASRV SAGEEVFAAL FKMVPAAKNL DATA SEQUENCE FTRVNVADIN SPEFQGHVVR VMGGLDILIN ALDDIPTLES MLDHLAGQHA DATA SEQUENCE VRDGVTGAGF QLMATVLMES LPQVVEGFNP DAWAScLAGI AAAISSAL 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 0.000 177.567 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.022 0.000 0.831 2 A N 2.904 125.706 122.820 -0.031 0.000 2.965 2 A HA 0.516 4.836 4.320 -0.000 0.000 0.304 2 A C 0.286 177.843 177.584 -0.045 0.000 1.214 2 A CA 0.072 52.087 52.037 -0.038 0.000 0.977 2 A CB -0.547 18.430 19.000 -0.038 0.000 1.127 2 A HN 1.106 nan 8.150 nan 0.000 0.572 3 N N -0.202 118.472 118.700 -0.042 0.000 2.457 3 N HA 0.684 5.424 4.740 -0.000 0.000 0.290 3 N C -0.427 175.053 175.510 -0.050 0.000 1.232 3 N CA -0.022 53.000 53.050 -0.048 0.000 0.852 3 N CB 1.654 40.117 38.487 -0.040 0.000 1.313 3 N HN 0.465 nan 8.380 nan 0.000 0.522 4 c N -3.306 115.259 118.600 -0.058 0.000 3.291 4 c HA 0.891 5.461 4.570 -0.000 0.000 0.316 4 c C 0.563 174.619 174.090 -0.057 0.000 1.391 4 c CA -1.174 55.120 56.329 -0.059 0.000 1.394 4 c CB 0.586 43.048 42.510 -0.080 0.000 1.744 4 c HN 1.001 nan 8.230 nan 0.000 0.461 5 A N 0.912 123.701 122.820 -0.052 0.000 2.613 5 A HA 0.147 4.467 4.320 -0.000 0.000 0.230 5 A C 1.330 178.884 177.584 -0.051 0.000 1.051 5 A CA 1.127 53.137 52.037 -0.046 0.000 0.754 5 A CB -0.015 18.960 19.000 -0.043 0.000 0.979 5 A HN 1.082 nan 8.150 nan 0.000 0.510 6 D N 1.412 121.787 120.400 -0.041 0.000 2.123 6 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 6 D C 1.943 178.217 176.300 -0.044 0.000 0.992 6 D CA 2.215 56.191 54.000 -0.040 0.000 0.833 6 D CB -0.094 40.689 40.800 -0.029 0.000 0.954 6 D HN 0.592 nan 8.370 nan 0.000 0.455 7 A N 0.397 123.192 122.820 -0.042 0.000 1.903 7 A HA 0.233 4.553 4.320 -0.000 0.000 0.213 7 A C 2.371 179.919 177.584 -0.061 0.000 1.185 7 A CA 1.680 53.691 52.037 -0.043 0.000 0.628 7 A CB -0.861 18.120 19.000 -0.032 0.000 0.830 7 A HN 0.253 nan 8.150 nan 0.000 0.446 8 A N 0.061 122.841 122.820 -0.067 0.000 1.986 8 A HA 0.094 4.414 4.320 -0.000 0.000 0.220 8 A C 2.398 179.902 177.584 -0.134 0.000 1.171 8 A CA 2.172 54.154 52.037 -0.092 0.000 0.640 8 A CB -0.824 18.127 19.000 -0.081 0.000 0.811 8 A HN 0.967 nan 8.150 nan 0.000 0.451 9 A N -0.207 122.542 122.820 -0.118 0.000 1.854 9 A HA 0.246 4.566 4.320 -0.000 0.000 0.214 9 A C 2.532 180.039 177.584 -0.129 0.000 1.192 9 A CA 1.837 53.789 52.037 -0.142 0.000 0.611 9 A CB -1.159 17.778 19.000 -0.105 0.000 0.832 9 A HN 1.126 nan 8.150 nan 0.000 0.442 10 A N 0.144 122.915 122.820 -0.082 0.000 1.948 10 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 10 A C 2.012 179.563 177.584 -0.056 0.000 1.177 10 A CA 1.796 53.801 52.037 -0.054 0.000 0.636 10 A CB -0.588 18.392 19.000 -0.032 0.000 0.815 10 A HN 0.441 nan 8.150 nan 0.000 0.449 11 I N -0.208 120.313 120.570 -0.081 0.000 2.142 11 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 11 I C 2.554 178.604 176.117 -0.112 0.000 1.078 11 I CA 1.325 62.583 61.300 -0.071 0.000 1.343 11 I CB -1.542 36.407 38.000 -0.084 0.000 1.046 11 I HN 0.169 nan 8.210 nan 0.000 0.405 12 V N 1.117 120.851 119.914 -0.300 0.000 2.282 12 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 12 V C 2.702 178.673 176.094 -0.206 0.000 1.057 12 V CA 1.631 63.579 62.300 -0.586 0.000 1.032 12 V CB -0.856 30.425 31.823 -0.903 0.000 0.645 12 V HN 0.452 nan 8.190 nan 0.000 0.447 13 Q N 0.199 119.936 119.800 -0.106 0.000 1.967 13 Q HA -0.289 4.051 4.340 -0.000 0.000 0.210 13 Q C 2.522 178.607 176.000 0.141 0.000 1.005 13 Q CA 2.370 58.201 55.803 0.047 0.000 0.862 13 Q CB -1.069 27.681 28.738 0.019 0.000 0.939 13 Q HN 0.634 nan 8.270 nan 0.000 0.417 14 A N 1.471 124.346 122.820 0.091 0.000 1.884 14 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 14 A C 2.154 179.843 177.584 0.174 0.000 1.197 14 A CA 2.185 54.287 52.037 0.109 0.000 0.637 14 A CB -0.785 18.261 19.000 0.077 0.000 0.827 14 A HN 0.489 nan 8.150 nan 0.000 0.450 15 Q N -1.809 118.139 119.800 0.245 0.000 2.020 15 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 15 Q C 2.175 178.464 176.000 0.482 0.000 0.982 15 Q CA 1.584 57.626 55.803 0.398 0.000 0.838 15 Q CB -0.362 28.759 28.738 0.639 0.000 0.899 15 Q HN 0.938 nan 8.270 nan 0.000 0.423 16 W N 2.025 123.551 121.300 0.376 0.000 2.335 16 W HA -0.208 4.452 4.660 -0.000 0.000 0.311 16 W C 1.478 178.160 176.519 0.270 0.000 1.213 16 W CA 1.286 58.857 57.345 0.377 0.000 1.274 16 W CB 0.086 29.709 29.460 0.273 0.000 1.148 16 W HN 0.161 nan 8.180 nan 0.000 0.498 17 E N 0.595 120.911 120.200 0.193 0.000 2.171 17 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 17 E C 1.448 178.029 176.600 -0.032 0.000 0.997 17 E CA 2.020 58.451 56.400 0.052 0.000 0.810 17 E CB -0.867 28.899 29.700 0.111 0.000 0.738 17 E HN 0.420 nan 8.360 nan 0.000 0.467 18 D N 0.280 120.694 120.400 0.024 0.000 2.182 18 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 18 D C 1.852 178.117 176.300 -0.057 0.000 0.986 18 D CA 1.683 55.688 54.000 0.009 0.000 0.847 18 D CB 0.288 41.134 40.800 0.078 0.000 0.942 18 D HN 0.179 nan 8.370 nan 0.000 0.467 19 V N -4.697 115.137 119.914 -0.132 0.000 3.635 19 V HA 0.337 4.457 4.120 -0.000 0.000 0.266 19 V C 0.062 176.011 176.094 -0.242 0.000 1.316 19 V CA -0.433 61.761 62.300 -0.176 0.000 1.060 19 V CB -0.267 31.460 31.823 -0.159 0.000 0.820 19 V HN 0.213 nan 8.190 nan 0.000 0.447 20 W N 2.450 123.346 121.300 -0.673 0.000 2.162 20 W HA 0.696 5.356 4.660 -0.000 0.000 0.292 20 W C 0.051 176.346 176.519 -0.373 0.000 0.998 20 W CA -0.019 56.948 57.345 -0.630 0.000 1.570 20 W CB 1.180 29.993 29.460 -1.079 0.000 1.644 20 W HN 0.305 nan 8.180 nan 0.000 0.360 21 S N 0.619 116.136 115.700 -0.305 0.000 2.681 21 S HA 0.724 5.194 4.470 -0.000 0.000 0.299 21 S C 1.079 175.466 174.600 -0.355 0.000 1.113 21 S CA -0.196 57.884 58.200 -0.200 0.000 1.013 21 S CB 1.875 65.005 63.200 -0.115 0.000 1.076 21 S HN 0.497 nan 8.310 nan 0.000 0.534 22 A N 0.594 123.274 122.820 -0.234 0.000 2.139 22 A HA 0.271 4.591 4.320 -0.000 0.000 0.221 22 A C 1.427 178.875 177.584 -0.227 0.000 1.159 22 A CA 1.306 53.193 52.037 -0.250 0.000 0.662 22 A CB -1.055 17.875 19.000 -0.115 0.000 0.796 22 A HN 1.456 nan 8.150 nan 0.000 0.463 23 A N -1.168 121.538 122.820 -0.190 0.000 3.158 23 A HA 0.736 5.056 4.320 -0.000 0.000 0.319 23 A C 0.732 178.216 177.584 -0.167 0.000 1.204 23 A CA 0.416 52.363 52.037 -0.150 0.000 0.992 23 A CB -0.519 18.423 19.000 -0.097 0.000 1.110 23 A HN 0.755 nan 8.150 nan 0.000 0.519 24 A N 0.660 123.347 122.820 -0.223 0.000 2.713 24 A HA 0.963 5.283 4.320 -0.000 0.000 0.212 24 A C 0.625 178.115 177.584 -0.156 0.000 2.263 24 A CA 0.379 52.292 52.037 -0.207 0.000 1.645 24 A CB 0.086 18.902 19.000 -0.306 0.000 1.159 24 A HN 2.051 nan 8.150 nan 0.000 0.394 25 A N -2.868 119.854 122.820 -0.163 0.000 2.565 25 A HA 0.611 4.931 4.320 -0.000 0.000 0.298 25 A C 0.435 177.959 177.584 -0.100 0.000 1.062 25 A CA 0.371 52.343 52.037 -0.108 0.000 0.723 25 A CB 0.129 19.084 19.000 -0.075 0.000 1.282 25 A HN 1.926 nan 8.150 nan 0.000 0.400 26 A N 1.226 124.002 122.820 -0.073 0.000 1.986 26 A HA 0.151 4.471 4.320 -0.000 0.000 0.220 26 A C 2.225 179.799 177.584 -0.017 0.000 1.171 26 A CA 2.943 54.954 52.037 -0.045 0.000 0.640 26 A CB -0.662 18.322 19.000 -0.027 0.000 0.811 26 A HN 2.188 nan 8.150 nan 0.000 0.451 27 A N -1.140 121.669 122.820 -0.019 0.000 1.929 27 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 27 A C 2.447 180.034 177.584 0.004 0.000 1.176 27 A CA 1.947 53.983 52.037 -0.002 0.000 0.628 27 A CB -0.785 18.210 19.000 -0.007 0.000 0.816 27 A HN 0.562 nan 8.150 nan 0.000 0.444 28 S N -0.432 115.258 115.700 -0.016 0.000 2.355 28 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 28 S C 2.188 176.813 174.600 0.042 0.000 1.031 28 S CA 1.333 59.528 58.200 -0.008 0.000 0.993 28 S CB -0.314 62.857 63.200 -0.048 0.000 0.859 28 S HN 0.605 nan 8.310 nan 0.000 0.453 29 R N 0.273 120.800 120.500 0.045 0.000 2.103 29 R HA -0.071 4.269 4.340 -0.000 0.000 0.242 29 R C 2.267 178.695 176.300 0.213 0.000 1.142 29 R CA 1.662 57.896 56.100 0.223 0.000 0.960 29 R CB -0.832 29.572 30.300 0.173 0.000 0.858 29 R HN 0.307 nan 8.270 nan 0.000 0.439 30 V N 0.478 120.464 119.914 0.121 0.000 2.233 30 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 30 V C 2.214 178.364 176.094 0.094 0.000 1.050 30 V CA 2.174 64.534 62.300 0.100 0.000 1.010 30 V CB -0.474 31.390 31.823 0.069 0.000 0.637 30 V HN 0.323 nan 8.190 nan 0.000 0.444 31 S N 0.034 115.777 115.700 0.071 0.000 2.370 31 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 31 S C 2.204 176.838 174.600 0.055 0.000 1.033 31 S CA 1.518 59.751 58.200 0.056 0.000 1.011 31 S CB -0.609 62.609 63.200 0.031 0.000 0.852 31 S HN 0.667 nan 8.310 nan 0.000 0.457 32 A N 1.510 124.370 122.820 0.067 0.000 1.883 32 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 32 A C 2.345 179.956 177.584 0.044 0.000 1.186 32 A CA 1.948 54.015 52.037 0.049 0.000 0.624 32 A CB -1.517 17.535 19.000 0.087 0.000 0.822 32 A HN 0.533 nan 8.150 nan 0.000 0.444 33 G N -0.914 107.938 108.800 0.087 0.000 2.433 33 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 33 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 33 G C 1.495 176.500 174.900 0.176 0.000 1.186 33 G CA 0.960 46.127 45.100 0.111 0.000 0.779 33 G HN 0.467 nan 8.290 nan 0.000 0.543 34 E N 0.505 120.798 120.200 0.154 0.000 2.048 34 E HA -0.174 4.176 4.350 -0.000 0.000 0.202 34 E C 2.542 179.218 176.600 0.127 0.000 1.021 34 E CA 1.284 57.790 56.400 0.177 0.000 0.825 34 E CB -0.183 29.592 29.700 0.126 0.000 0.756 34 E HN 0.352 nan 8.360 nan 0.000 0.454 35 E N 0.249 120.483 120.200 0.056 0.000 2.058 35 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 35 E C 2.377 178.947 176.600 -0.051 0.000 0.997 35 E CA 0.757 57.159 56.400 0.003 0.000 0.801 35 E CB -0.555 29.132 29.700 -0.021 0.000 0.746 35 E HN 0.132 nan 8.360 nan 0.000 0.450 36 V N 0.803 120.662 119.914 -0.091 0.000 2.252 36 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 36 V C 2.225 178.100 176.094 -0.365 0.000 1.056 36 V CA 1.976 64.130 62.300 -0.243 0.000 1.022 36 V CB -0.640 30.984 31.823 -0.331 0.000 0.641 36 V HN 0.127 nan 8.190 nan 0.000 0.445 37 F N 0.277 120.079 119.950 -0.247 0.000 2.128 37 F HA -0.047 4.480 4.527 -0.000 0.000 0.295 37 F C 2.465 177.946 175.800 -0.532 0.000 1.100 37 F CA 1.320 59.018 58.000 -0.503 0.000 1.260 37 F CB -0.881 37.861 39.000 -0.430 0.000 1.009 37 F HN 0.071 nan 8.300 nan 0.000 0.476 38 A N 0.239 123.048 122.820 -0.018 0.000 1.927 38 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 38 A C 2.365 179.962 177.584 0.023 0.000 1.185 38 A CA 2.244 54.319 52.037 0.064 0.000 0.639 38 A CB -1.379 17.666 19.000 0.075 0.000 0.820 38 A HN 0.353 nan 8.150 nan 0.000 0.451 39 A N -0.809 121.979 122.820 -0.053 0.000 1.929 39 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 39 A C 2.086 179.629 177.584 -0.070 0.000 1.176 39 A CA 1.353 53.358 52.037 -0.054 0.000 0.628 39 A CB -0.467 18.480 19.000 -0.089 0.000 0.816 39 A HN 0.565 nan 8.150 nan 0.000 0.444 40 L N -1.223 119.886 121.223 -0.191 0.000 2.275 40 L HA -0.072 4.268 4.340 -0.000 0.000 0.215 40 L C 1.878 178.764 176.870 0.026 0.000 1.119 40 L CA 1.691 56.417 54.840 -0.189 0.000 0.790 40 L CB -0.670 41.133 42.059 -0.426 0.000 0.919 40 L HN 0.551 nan 8.230 nan 0.000 0.443 41 F N 0.063 120.056 119.950 0.070 0.000 2.220 41 F HA -0.109 4.418 4.527 -0.000 0.000 0.290 41 F C 2.584 178.411 175.800 0.045 0.000 1.080 41 F CA 0.344 58.390 58.000 0.076 0.000 1.318 41 F CB -0.080 38.962 39.000 0.070 0.000 1.063 41 F HN -0.045 nan 8.300 nan 0.000 0.498 42 K N 0.908 121.444 120.400 0.226 0.000 2.160 42 K HA -0.253 4.067 4.320 -0.000 0.000 0.206 42 K C 2.084 178.742 176.600 0.097 0.000 1.047 42 K CA 1.339 57.701 56.287 0.125 0.000 0.930 42 K CB -0.154 32.393 32.500 0.078 0.000 0.720 42 K HN 0.284 nan 8.250 nan 0.000 0.450 43 M N 0.115 119.773 119.600 0.096 0.000 2.156 43 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 43 M C -0.256 176.099 176.300 0.090 0.000 1.067 43 M CA 1.173 56.515 55.300 0.071 0.000 1.131 43 M CB 0.640 33.268 32.600 0.047 0.000 1.368 43 M HN -0.116 nan 8.290 nan 0.000 0.416 44 V N 1.732 121.730 119.914 0.141 0.000 2.558 44 V HA 0.204 4.324 4.120 -0.000 0.000 0.261 44 V C -1.943 174.255 176.094 0.173 0.000 0.958 44 V CA -0.864 61.521 62.300 0.140 0.000 0.852 44 V CB 0.974 32.883 31.823 0.143 0.000 1.067 44 V HN 0.242 nan 8.190 nan 0.000 0.468 45 P HA -0.125 nan 4.420 nan 0.000 0.225 45 P C 1.310 178.613 177.300 0.006 0.000 1.148 45 P CA 1.245 64.369 63.100 0.039 0.000 0.779 45 P CB 0.472 32.178 31.700 0.011 0.000 0.780 46 A N 0.083 122.930 122.820 0.044 0.000 2.216 46 A HA 0.127 4.447 4.320 -0.000 0.000 0.214 46 A C 2.211 179.827 177.584 0.054 0.000 1.160 46 A CA 1.394 53.451 52.037 0.033 0.000 0.725 46 A CB -0.963 18.062 19.000 0.042 0.000 0.784 46 A HN 0.279 nan 8.150 nan 0.000 0.472 47 A N -0.831 122.056 122.820 0.112 0.000 2.169 47 A HA 0.164 4.484 4.320 -0.000 0.000 0.210 47 A C 1.924 179.621 177.584 0.188 0.000 1.168 47 A CA 0.679 52.842 52.037 0.210 0.000 0.813 47 A CB -0.128 19.118 19.000 0.411 0.000 0.861 47 A HN 0.386 nan 8.150 nan 0.000 0.481 48 K N 1.186 121.514 120.400 -0.121 0.000 2.020 48 K HA -0.233 4.087 4.320 -0.000 0.000 0.212 48 K C 1.286 177.833 176.600 -0.089 0.000 1.050 48 K CA 1.904 57.949 56.287 -0.404 0.000 0.929 48 K CB -0.368 31.782 32.500 -0.583 0.000 0.714 48 K HN 0.742 nan 8.250 nan 0.000 0.443 49 N N 0.957 119.608 118.700 -0.081 0.000 2.666 49 N HA -0.146 4.594 4.740 -0.000 0.000 0.194 49 N C 1.109 176.580 175.510 -0.065 0.000 1.220 49 N CA 0.584 53.598 53.050 -0.061 0.000 0.928 49 N CB -0.049 38.405 38.487 -0.055 0.000 0.997 49 N HN 0.061 nan 8.380 nan 0.000 0.447 50 L N -1.514 119.660 121.223 -0.082 0.000 2.513 50 L HA 0.376 4.716 4.340 -0.000 0.000 0.222 50 L C 0.168 176.736 176.870 -0.504 0.000 1.096 50 L CA 0.585 55.249 54.840 -0.292 0.000 0.857 50 L CB -0.124 41.705 42.059 -0.383 0.000 1.026 50 L HN 0.098 nan 8.230 nan 0.000 0.469 51 F N -1.819 118.135 119.950 0.007 0.000 2.772 51 F HA 0.222 4.749 4.527 -0.000 0.000 0.302 51 F C 2.030 177.799 175.800 -0.051 0.000 1.136 51 F CA 0.146 58.132 58.000 -0.025 0.000 1.322 51 F CB -0.561 38.479 39.000 0.067 0.000 0.967 51 F HN -0.145 nan 8.300 nan 0.000 0.513 52 T N -0.118 114.458 114.554 0.037 0.000 2.759 52 T HA -0.217 4.133 4.350 -0.000 0.000 0.269 52 T C 2.416 177.126 174.700 0.017 0.000 1.042 52 T CA 1.756 63.860 62.100 0.006 0.000 1.140 52 T CB -0.087 68.765 68.868 -0.026 0.000 0.864 52 T HN 0.308 nan 8.240 nan 0.000 0.455 53 R N 0.540 121.046 120.500 0.010 0.000 2.159 53 R HA -0.048 4.292 4.340 -0.000 0.000 0.237 53 R C 1.504 177.830 176.300 0.042 0.000 1.131 53 R CA 1.601 57.709 56.100 0.014 0.000 0.982 53 R CB -0.293 30.006 30.300 -0.003 0.000 0.868 53 R HN 0.512 nan 8.270 nan 0.000 0.453 54 V N -1.245 118.715 119.914 0.076 0.000 2.955 54 V HA 0.264 4.384 4.120 -0.000 0.000 0.379 54 V C -0.532 175.671 176.094 0.182 0.000 1.288 54 V CA -0.457 61.915 62.300 0.121 0.000 1.358 54 V CB -0.301 31.576 31.823 0.091 0.000 1.406 54 V HN 0.234 nan 8.190 nan 0.000 0.569 55 N N -0.331 118.424 118.700 0.093 0.000 2.710 55 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 55 N C 0.808 176.301 175.510 -0.028 0.000 1.059 55 N CA 1.007 54.085 53.050 0.047 0.000 0.720 55 N CB -1.289 37.240 38.487 0.070 0.000 0.983 55 N HN 0.600 nan 8.380 nan 0.000 0.544 56 V N -0.752 119.120 119.914 -0.071 0.000 2.867 56 V HA -0.176 3.944 4.120 -0.000 0.000 0.260 56 V C 2.065 177.950 176.094 -0.349 0.000 1.099 56 V CA 2.198 64.266 62.300 -0.387 0.000 1.122 56 V CB -0.550 31.161 31.823 -0.187 0.000 0.708 56 V HN 0.595 nan 8.190 nan 0.000 0.490 57 A N -0.096 122.614 122.820 -0.184 0.000 1.948 57 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 57 A C 1.507 179.002 177.584 -0.149 0.000 1.177 57 A CA 1.965 53.916 52.037 -0.144 0.000 0.636 57 A CB -0.311 18.640 19.000 -0.083 0.000 0.815 57 A HN 0.654 nan 8.150 nan 0.000 0.449 58 D N -1.210 119.103 120.400 -0.145 0.000 2.404 58 D HA 0.404 5.044 4.640 -0.000 0.000 0.267 58 D C 0.768 176.983 176.300 -0.143 0.000 1.194 58 D CA -0.526 53.409 54.000 -0.108 0.000 0.910 58 D CB -0.137 40.638 40.800 -0.041 0.000 1.090 58 D HN 0.232 nan 8.370 nan 0.000 0.511 59 I N 2.199 122.618 120.570 -0.251 0.000 2.300 59 I HA -0.341 3.829 4.170 -0.000 0.000 0.252 59 I C 1.579 177.769 176.117 0.122 0.000 1.119 59 I CA 1.246 62.375 61.300 -0.285 0.000 1.384 59 I CB -0.218 37.673 38.000 -0.182 0.000 1.062 59 I HN 0.403 nan 8.210 nan 0.000 0.426 60 N N 0.504 119.246 118.700 0.070 0.000 2.449 60 N HA -0.064 4.676 4.740 -0.000 0.000 0.191 60 N C 0.586 176.154 175.510 0.097 0.000 1.161 60 N CA 0.071 53.180 53.050 0.099 0.000 0.863 60 N CB -0.197 38.324 38.487 0.058 0.000 0.980 60 N HN 0.271 nan 8.380 nan 0.000 0.458 61 S N -0.289 115.476 115.700 0.107 0.000 2.593 61 S HA 0.240 4.710 4.470 -0.000 0.000 0.269 61 S C -1.206 173.464 174.600 0.117 0.000 1.334 61 S CA -1.098 57.159 58.200 0.095 0.000 1.015 61 S CB 1.288 64.539 63.200 0.085 0.000 0.912 61 S HN 0.028 nan 8.310 nan 0.000 0.541 62 P HA -0.114 nan 4.420 nan 0.000 0.215 62 P C 1.011 178.362 177.300 0.085 0.000 1.157 62 P CA 1.334 64.478 63.100 0.072 0.000 0.863 62 P CB -0.051 31.680 31.700 0.052 0.000 0.787 63 E N -0.582 119.675 120.200 0.094 0.000 2.086 63 E HA -0.197 4.153 4.350 -0.000 0.000 0.200 63 E C 1.908 178.592 176.600 0.141 0.000 1.012 63 E CA 1.280 57.743 56.400 0.104 0.000 0.812 63 E CB -1.263 28.497 29.700 0.100 0.000 0.743 63 E HN 0.238 nan 8.360 nan 0.000 0.453 64 F N 1.150 121.111 119.950 0.018 0.000 2.128 64 F HA -0.118 4.409 4.527 -0.000 0.000 0.295 64 F C 2.241 178.054 175.800 0.022 0.000 1.100 64 F CA 1.463 59.465 58.000 0.004 0.000 1.260 64 F CB -0.286 38.687 39.000 -0.045 0.000 1.009 64 F HN -0.037 nan 8.300 nan 0.000 0.476 65 Q N -0.129 119.714 119.800 0.072 0.000 2.133 65 Q HA -0.218 4.122 4.340 -0.000 0.000 0.208 65 Q C 2.454 178.411 176.000 -0.072 0.000 0.991 65 Q CA 1.611 57.409 55.803 -0.010 0.000 0.867 65 Q CB -0.919 27.858 28.738 0.064 0.000 0.911 65 Q HN 0.606 nan 8.270 nan 0.000 0.417 66 G N -0.293 108.495 108.800 -0.020 0.000 2.440 66 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 66 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 66 G C 1.041 175.908 174.900 -0.055 0.000 1.154 66 G CA 1.401 46.496 45.100 -0.008 0.000 0.767 66 G HN 0.460 nan 8.290 nan 0.000 0.552 67 H N 0.432 119.375 119.070 -0.211 0.000 2.293 67 H HA -0.061 4.495 4.556 -0.000 0.000 0.300 67 H C 2.583 177.721 175.328 -0.316 0.000 1.082 67 H CA 1.926 57.812 56.048 -0.269 0.000 1.308 67 H CB -0.427 29.084 29.762 -0.418 0.000 1.375 67 H HN 0.081 nan 8.280 nan 0.000 0.495 68 V N 0.188 119.712 119.914 -0.651 0.000 2.250 68 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 68 V C 2.723 178.699 176.094 -0.196 0.000 1.060 68 V CA 1.873 63.899 62.300 -0.457 0.000 1.030 68 V CB -0.973 30.654 31.823 -0.327 0.000 0.643 68 V HN 0.387 nan 8.190 nan 0.000 0.445 69 V N -0.448 119.403 119.914 -0.104 0.000 2.282 69 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 69 V C 2.586 178.683 176.094 0.006 0.000 1.057 69 V CA 2.477 64.799 62.300 0.037 0.000 1.032 69 V CB -0.834 31.039 31.823 0.083 0.000 0.645 69 V HN 0.423 nan 8.190 nan 0.000 0.447 70 R N -0.448 120.009 120.500 -0.072 0.000 2.117 70 R HA -0.164 4.176 4.340 -0.000 0.000 0.243 70 R C 2.132 178.383 176.300 -0.081 0.000 1.143 70 R CA 1.674 57.741 56.100 -0.055 0.000 0.968 70 R CB -0.615 29.640 30.300 -0.074 0.000 0.863 70 R HN 0.462 nan 8.270 nan 0.000 0.444 71 V N 0.379 120.190 119.914 -0.172 0.000 2.270 71 V HA -0.296 3.824 4.120 -0.000 0.000 0.245 71 V C 2.276 178.275 176.094 -0.159 0.000 1.043 71 V CA 1.625 63.849 62.300 -0.126 0.000 1.014 71 V CB -0.401 31.369 31.823 -0.088 0.000 0.645 71 V HN 0.273 nan 8.190 nan 0.000 0.447 72 M N 0.797 120.282 119.600 -0.192 0.000 2.073 72 M HA -0.129 4.351 4.480 -0.000 0.000 0.258 72 M C 2.428 178.390 176.300 -0.564 0.000 1.070 72 M CA 2.288 57.326 55.300 -0.436 0.000 1.103 72 M CB -2.198 30.140 32.600 -0.437 0.000 1.321 72 M HN 0.428 nan 8.290 nan 0.000 0.405 73 G N 0.058 108.729 108.800 -0.215 0.000 2.513 73 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 73 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 73 G C 1.615 176.487 174.900 -0.048 0.000 1.160 73 G CA 1.517 46.631 45.100 0.024 0.000 0.767 73 G HN 0.572 nan 8.290 nan 0.000 0.571 74 G N 0.720 109.480 108.800 -0.066 0.000 2.480 74 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 74 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 74 G C 1.755 176.576 174.900 -0.131 0.000 1.200 74 G CA 1.065 46.136 45.100 -0.047 0.000 0.782 74 G HN 0.406 nan 8.290 nan 0.000 0.554 75 L N 1.101 122.180 121.223 -0.240 0.000 2.043 75 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 75 L C 2.248 178.828 176.870 -0.482 0.000 1.075 75 L CA 2.641 57.248 54.840 -0.388 0.000 0.752 75 L CB -0.744 40.996 42.059 -0.531 0.000 0.891 75 L HN 0.305 nan 8.230 nan 0.000 0.432 76 D N -0.602 119.581 120.400 -0.362 0.000 2.088 76 D HA -0.232 4.408 4.640 -0.000 0.000 0.191 76 D C 2.260 178.550 176.300 -0.017 0.000 0.992 76 D CA 1.980 55.953 54.000 -0.046 0.000 0.831 76 D CB -0.216 40.774 40.800 0.316 0.000 0.973 76 D HN 0.433 nan 8.370 nan 0.000 0.447 77 I N -0.017 120.562 120.570 0.015 0.000 2.143 77 I HA -0.349 3.821 4.170 -0.000 0.000 0.245 77 I C 2.483 178.580 176.117 -0.033 0.000 1.068 77 I CA 0.962 62.274 61.300 0.021 0.000 1.326 77 I CB -0.354 37.658 38.000 0.021 0.000 1.028 77 I HN 0.175 nan 8.210 nan 0.000 0.412 78 L N 0.238 121.406 121.223 -0.092 0.000 1.961 78 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 78 L C 2.506 179.287 176.870 -0.148 0.000 1.075 78 L CA 1.571 56.343 54.840 -0.113 0.000 0.749 78 L CB -0.499 41.478 42.059 -0.136 0.000 0.890 78 L HN 0.133 nan 8.230 nan 0.000 0.433 79 I N 0.120 120.535 120.570 -0.258 0.000 2.147 79 I HA -0.427 3.743 4.170 -0.000 0.000 0.245 79 I C 2.074 178.104 176.117 -0.145 0.000 1.059 79 I CA 2.031 63.154 61.300 -0.295 0.000 1.320 79 I CB -0.479 37.188 38.000 -0.554 0.000 1.021 79 I HN 0.398 nan 8.210 nan 0.000 0.415 80 N N 0.338 119.003 118.700 -0.059 0.000 2.244 80 N HA -0.053 4.687 4.740 -0.000 0.000 0.183 80 N C 1.353 176.859 175.510 -0.007 0.000 1.016 80 N CA 1.197 54.257 53.050 0.017 0.000 0.866 80 N CB -0.119 38.423 38.487 0.091 0.000 0.980 80 N HN 0.346 nan 8.380 nan 0.000 0.430 81 A N -0.040 122.766 122.820 -0.024 0.000 2.359 81 A HA 0.192 4.512 4.320 -0.000 0.000 0.240 81 A C 1.504 179.063 177.584 -0.041 0.000 1.306 81 A CA -0.096 51.927 52.037 -0.023 0.000 0.898 81 A CB -0.521 18.468 19.000 -0.017 0.000 0.956 81 A HN 0.226 nan 8.150 nan 0.000 0.497 82 L N -1.187 120.000 121.223 -0.060 0.000 2.275 82 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 82 L C 2.000 178.835 176.870 -0.058 0.000 1.119 82 L CA 1.503 56.298 54.840 -0.075 0.000 0.790 82 L CB -0.112 41.880 42.059 -0.112 0.000 0.919 82 L HN 0.424 nan 8.230 nan 0.000 0.443 83 D N -0.677 119.697 120.400 -0.044 0.000 2.289 83 D HA -0.134 4.506 4.640 -0.000 0.000 0.207 83 D C 0.788 177.072 176.300 -0.027 0.000 0.966 83 D CA 0.524 54.503 54.000 -0.035 0.000 0.868 83 D CB 0.233 41.018 40.800 -0.025 0.000 0.943 83 D HN 0.015 nan 8.370 nan 0.000 0.514 84 D N 0.713 121.098 120.400 -0.025 0.000 2.557 84 D HA 0.007 4.647 4.640 -0.000 0.000 0.236 84 D C 1.694 177.981 176.300 -0.022 0.000 1.154 84 D CA -0.289 53.699 54.000 -0.020 0.000 0.985 84 D CB -0.265 40.527 40.800 -0.014 0.000 1.010 84 D HN 0.298 nan 8.370 nan 0.000 0.516 85 I N 3.347 123.903 120.570 -0.024 0.000 2.143 85 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 85 I C -0.940 175.165 176.117 -0.020 0.000 1.068 85 I CA 1.392 62.677 61.300 -0.025 0.000 1.326 85 I CB -0.452 37.533 38.000 -0.025 0.000 1.028 85 I HN 0.220 nan 8.210 nan 0.000 0.412 86 P HA -0.075 nan 4.420 nan 0.000 0.221 86 P C 1.501 178.794 177.300 -0.012 0.000 1.150 86 P CA 1.606 64.698 63.100 -0.013 0.000 0.800 86 P CB -0.119 31.574 31.700 -0.011 0.000 0.787 87 T N 0.376 114.922 114.554 -0.013 0.000 2.937 87 T HA -0.019 4.331 4.350 -0.000 0.000 0.260 87 T C 1.756 176.448 174.700 -0.013 0.000 1.051 87 T CA 0.374 62.467 62.100 -0.012 0.000 1.141 87 T CB -0.790 68.070 68.868 -0.012 0.000 0.879 87 T HN -0.035 nan 8.240 nan 0.000 0.459 88 L N 1.828 123.041 121.223 -0.018 0.000 2.187 88 L HA -0.082 4.258 4.340 -0.000 0.000 0.213 88 L C 2.234 179.096 176.870 -0.014 0.000 1.100 88 L CA 1.630 56.457 54.840 -0.021 0.000 0.765 88 L CB -0.604 41.436 42.059 -0.032 0.000 0.904 88 L HN 0.092 nan 8.230 nan 0.000 0.437 89 E N -0.412 119.781 120.200 -0.012 0.000 2.013 89 E HA -0.212 4.138 4.350 -0.000 0.000 0.202 89 E C 2.228 178.831 176.600 0.006 0.000 1.018 89 E CA 1.702 58.098 56.400 -0.007 0.000 0.834 89 E CB -0.831 28.865 29.700 -0.007 0.000 0.770 89 E HN 0.472 nan 8.360 nan 0.000 0.459 90 S N 0.844 116.549 115.700 0.007 0.000 2.380 90 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 90 S C 1.919 176.542 174.600 0.039 0.000 1.043 90 S CA 1.603 59.815 58.200 0.020 0.000 1.038 90 S CB -0.243 62.958 63.200 0.001 0.000 0.872 90 S HN 0.121 nan 8.310 nan 0.000 0.456 91 M N 1.348 120.960 119.600 0.020 0.000 2.110 91 M HA -0.111 4.369 4.480 -0.000 0.000 0.257 91 M C 1.833 178.175 176.300 0.070 0.000 1.071 91 M CA 1.600 56.920 55.300 0.032 0.000 1.096 91 M CB -1.125 31.478 32.600 0.005 0.000 1.300 91 M HN 0.279 nan 8.290 nan 0.000 0.411 92 L N -0.960 120.283 121.223 0.034 0.000 1.955 92 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 92 L C 2.107 179.002 176.870 0.042 0.000 1.072 92 L CA 1.489 56.342 54.840 0.022 0.000 0.755 92 L CB -1.452 40.601 42.059 -0.011 0.000 0.888 92 L HN 0.225 nan 8.230 nan 0.000 0.432 93 D N -0.798 119.627 120.400 0.041 0.000 2.204 93 D HA -0.285 4.355 4.640 -0.000 0.000 0.189 93 D C 1.990 178.338 176.300 0.081 0.000 1.006 93 D CA 2.052 56.079 54.000 0.046 0.000 0.855 93 D CB -0.406 40.425 40.800 0.051 0.000 0.946 93 D HN 0.405 nan 8.370 nan 0.000 0.448 94 H N 0.146 119.229 119.070 0.021 0.000 2.254 94 H HA -0.057 4.499 4.556 -0.000 0.000 0.294 94 H C 2.333 177.704 175.328 0.071 0.000 1.071 94 H CA 1.591 57.662 56.048 0.040 0.000 1.228 94 H CB -0.690 29.094 29.762 0.038 0.000 1.358 94 H HN 0.058 nan 8.280 nan 0.000 0.495 95 L N -0.305 121.017 121.223 0.165 0.000 2.051 95 L HA -0.317 4.023 4.340 -0.000 0.000 0.214 95 L C 2.799 179.770 176.870 0.168 0.000 1.076 95 L CA 1.209 56.155 54.840 0.176 0.000 0.758 95 L CB -0.763 41.388 42.059 0.152 0.000 0.890 95 L HN 0.486 nan 8.230 nan 0.000 0.433 96 A N 0.269 123.115 122.820 0.044 0.000 1.849 96 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 96 A C 2.425 180.028 177.584 0.031 0.000 1.202 96 A CA 2.057 54.088 52.037 -0.009 0.000 0.629 96 A CB -1.568 17.406 19.000 -0.044 0.000 0.834 96 A HN 0.447 nan 8.150 nan 0.000 0.447 97 G N -0.967 107.827 108.800 -0.010 0.000 2.513 97 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 97 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 97 G C 1.570 176.451 174.900 -0.032 0.000 1.160 97 G CA 1.187 46.265 45.100 -0.036 0.000 0.767 97 G HN 0.679 nan 8.290 nan 0.000 0.571 98 Q N -0.813 118.955 119.800 -0.053 0.000 2.234 98 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 98 Q C 2.242 178.217 176.000 -0.042 0.000 0.980 98 Q CA 1.484 57.254 55.803 -0.055 0.000 0.869 98 Q CB -0.094 28.615 28.738 -0.049 0.000 0.912 98 Q HN 0.698 nan 8.270 nan 0.000 0.436 99 H N -0.931 118.149 119.070 0.016 0.000 2.439 99 H HA 0.189 4.745 4.556 -0.000 0.000 0.299 99 H C 1.881 177.218 175.328 0.014 0.000 1.033 99 H CA 0.804 56.887 56.048 0.058 0.000 1.348 99 H CB -0.040 29.794 29.762 0.120 0.000 1.449 99 H HN 0.237 nan 8.280 nan 0.000 0.544 100 A N 0.470 123.350 122.820 0.100 0.000 1.986 100 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 100 A C 2.364 179.957 177.584 0.016 0.000 1.171 100 A CA 1.757 53.815 52.037 0.035 0.000 0.640 100 A CB -0.948 18.054 19.000 0.003 0.000 0.811 100 A HN 0.327 nan 8.150 nan 0.000 0.451 101 V N -0.010 119.906 119.914 0.003 0.000 2.871 101 V HA 0.008 4.128 4.120 -0.000 0.000 0.256 101 V C 0.465 176.546 176.094 -0.021 0.000 1.082 101 V CA 0.525 62.817 62.300 -0.014 0.000 1.105 101 V CB -0.649 31.158 31.823 -0.026 0.000 0.713 101 V HN 0.413 nan 8.190 nan 0.000 0.473 102 R N 2.542 123.027 120.500 -0.024 0.000 2.272 102 R HA 0.198 4.538 4.340 -0.000 0.000 0.334 102 R C -0.520 175.766 176.300 -0.024 0.000 1.117 102 R CA -0.253 55.821 56.100 -0.043 0.000 0.966 102 R CB -0.556 29.697 30.300 -0.079 0.000 1.049 102 R HN 0.430 nan 8.270 nan 0.000 0.477 103 D N 1.574 121.957 120.400 -0.028 0.000 2.451 103 D HA 0.111 4.751 4.640 -0.000 0.000 0.254 103 D C 1.278 177.563 176.300 -0.025 0.000 1.204 103 D CA 1.105 55.093 54.000 -0.020 0.000 0.896 103 D CB 1.002 41.790 40.800 -0.021 0.000 1.136 103 D HN 0.780 nan 8.370 nan 0.000 0.499 104 G N 1.343 110.139 108.800 -0.006 0.000 2.617 104 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.197 104 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.197 104 G C 0.408 175.325 174.900 0.027 0.000 1.017 104 G CA -0.088 45.010 45.100 -0.004 0.000 0.713 104 G HN 0.636 nan 8.290 nan 0.000 0.481 105 V N 1.558 121.502 119.914 0.050 0.000 2.493 105 V HA 0.595 4.715 4.120 -0.000 0.000 0.292 105 V C 0.541 176.712 176.094 0.129 0.000 1.016 105 V CA 0.688 63.069 62.300 0.135 0.000 1.097 105 V CB 0.662 32.626 31.823 0.235 0.000 0.947 105 V HN 0.781 nan 8.190 nan 0.000 0.479 106 T N 3.955 118.598 114.554 0.148 0.000 2.907 106 T HA 0.569 4.919 4.350 -0.000 0.000 0.284 106 T C 1.310 176.085 174.700 0.125 0.000 1.004 106 T CA 0.177 62.342 62.100 0.109 0.000 1.063 106 T CB 1.337 70.261 68.868 0.094 0.000 0.992 106 T HN 1.177 nan 8.240 nan 0.000 0.483 107 G N 1.593 110.419 108.800 0.043 0.000 2.653 107 G HA2 0.188 4.148 3.960 -0.000 0.000 0.212 107 G HA3 0.188 4.148 3.960 -0.000 0.000 0.212 107 G C 1.065 176.004 174.900 0.066 0.000 1.138 107 G CA 0.573 45.668 45.100 -0.008 0.000 0.782 107 G HN 0.938 nan 8.290 nan 0.000 0.535 108 A N -0.474 122.415 122.820 0.115 0.000 2.419 108 A HA 0.521 4.841 4.320 -0.000 0.000 0.233 108 A C 2.309 179.991 177.584 0.164 0.000 1.217 108 A CA 1.077 53.186 52.037 0.121 0.000 0.944 108 A CB 0.023 19.070 19.000 0.079 0.000 1.025 108 A HN 0.302 nan 8.150 nan 0.000 0.524 109 G N -0.340 108.594 108.800 0.225 0.000 2.422 109 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 109 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 109 G C 1.241 176.254 174.900 0.187 0.000 1.146 109 G CA 1.179 46.411 45.100 0.219 0.000 0.769 109 G HN 0.364 nan 8.290 nan 0.000 0.547 110 F N 0.548 120.519 119.950 0.035 0.000 2.146 110 F HA 0.000 4.527 4.527 -0.000 0.000 0.298 110 F C 2.956 178.753 175.800 -0.005 0.000 1.096 110 F CA 1.334 59.334 58.000 0.001 0.000 1.275 110 F CB -0.644 38.338 39.000 -0.029 0.000 1.008 110 F HN 0.082 nan 8.300 nan 0.000 0.480 111 Q N 0.365 120.278 119.800 0.188 0.000 2.096 111 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 111 Q C 2.259 178.290 176.000 0.051 0.000 0.993 111 Q CA 1.770 57.632 55.803 0.099 0.000 0.862 111 Q CB -0.636 28.150 28.738 0.080 0.000 0.915 111 Q HN 0.414 nan 8.270 nan 0.000 0.416 112 L N -0.941 120.310 121.223 0.047 0.000 1.989 112 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 112 L C 2.358 179.201 176.870 -0.046 0.000 1.071 112 L CA 1.339 56.186 54.840 0.012 0.000 0.749 112 L CB -0.549 41.531 42.059 0.036 0.000 0.890 112 L HN 0.378 nan 8.230 nan 0.000 0.431 113 M N 0.327 119.869 119.600 -0.097 0.000 2.088 113 M HA -0.256 4.224 4.480 -0.000 0.000 0.256 113 M C 2.290 178.503 176.300 -0.146 0.000 1.071 113 M CA 2.235 57.415 55.300 -0.199 0.000 1.097 113 M CB -0.647 31.751 32.600 -0.336 0.000 1.315 113 M HN 0.227 nan 8.290 nan 0.000 0.406 114 A N -0.994 121.781 122.820 -0.075 0.000 1.849 114 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 114 A C 2.229 179.791 177.584 -0.037 0.000 1.202 114 A CA 3.043 55.062 52.037 -0.030 0.000 0.629 114 A CB -1.701 17.314 19.000 0.025 0.000 0.834 114 A HN 0.622 nan 8.150 nan 0.000 0.447 115 T N -0.225 114.315 114.554 -0.024 0.000 2.714 115 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 115 T C 1.828 176.491 174.700 -0.061 0.000 1.036 115 T CA 1.755 63.840 62.100 -0.025 0.000 1.148 115 T CB -0.630 68.231 68.868 -0.013 0.000 0.856 115 T HN 0.203 nan 8.240 nan 0.000 0.462 116 V N 1.218 121.077 119.914 -0.092 0.000 2.270 116 V HA -0.116 4.004 4.120 -0.000 0.000 0.245 116 V C 2.514 178.514 176.094 -0.158 0.000 1.043 116 V CA 1.508 63.732 62.300 -0.128 0.000 1.014 116 V CB -0.749 30.971 31.823 -0.172 0.000 0.645 116 V HN 0.424 nan 8.190 nan 0.000 0.447 117 L N -0.954 120.168 121.223 -0.169 0.000 2.043 117 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 117 L C 2.700 179.426 176.870 -0.239 0.000 1.075 117 L CA 1.503 56.225 54.840 -0.197 0.000 0.752 117 L CB -0.533 41.431 42.059 -0.158 0.000 0.891 117 L HN 0.306 nan 8.230 nan 0.000 0.432 118 M N -0.199 119.314 119.600 -0.145 0.000 2.117 118 M HA -0.208 4.272 4.480 -0.000 0.000 0.262 118 M C 2.248 178.443 176.300 -0.175 0.000 1.065 118 M CA 1.846 57.083 55.300 -0.104 0.000 1.114 118 M CB -1.006 31.602 32.600 0.013 0.000 1.361 118 M HN 0.425 nan 8.290 nan 0.000 0.408 119 E N -0.573 119.541 120.200 -0.143 0.000 2.358 119 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 119 E C 1.458 177.941 176.600 -0.195 0.000 1.010 119 E CA 1.468 57.786 56.400 -0.136 0.000 0.856 119 E CB -0.159 29.489 29.700 -0.088 0.000 0.795 119 E HN 0.512 nan 8.360 nan 0.000 0.504 120 S N -0.615 114.935 115.700 -0.249 0.000 2.559 120 S HA 0.111 4.581 4.470 -0.000 0.000 0.226 120 S C 1.633 176.019 174.600 -0.356 0.000 1.030 120 S CA -0.419 57.629 58.200 -0.253 0.000 0.956 120 S CB 0.157 63.245 63.200 -0.186 0.000 0.900 120 S HN 0.066 nan 8.310 nan 0.000 0.510 121 L N 3.274 124.169 121.223 -0.547 0.000 2.017 121 L HA 0.145 4.485 4.340 -0.000 0.000 0.208 121 L C -0.861 175.516 176.870 -0.821 0.000 1.073 121 L CA 1.509 55.914 54.840 -0.725 0.000 0.745 121 L CB -1.379 40.026 42.059 -1.091 0.000 0.894 121 L HN 0.231 nan 8.230 nan 0.000 0.432 122 P HA -0.196 nan 4.420 nan 0.000 0.223 122 P C 1.188 178.311 177.300 -0.295 0.000 1.144 122 P CA 1.113 63.818 63.100 -0.658 0.000 0.783 122 P CB 0.011 31.424 31.700 -0.479 0.000 0.771 123 Q N -0.097 119.537 119.800 -0.277 0.000 2.083 123 Q HA -0.050 4.290 4.340 -0.000 0.000 0.198 123 Q C 2.286 178.209 176.000 -0.128 0.000 0.969 123 Q CA 1.722 57.428 55.803 -0.162 0.000 0.838 123 Q CB -0.669 27.982 28.738 -0.145 0.000 0.900 123 Q HN 0.349 nan 8.270 nan 0.000 0.436 124 V N -2.672 117.150 119.914 -0.153 0.000 2.795 124 V HA 0.124 4.244 4.120 -0.000 0.000 0.243 124 V C 1.474 177.526 176.094 -0.069 0.000 1.069 124 V CA -0.026 62.214 62.300 -0.100 0.000 1.089 124 V CB -0.433 31.333 31.823 -0.095 0.000 0.756 124 V HN -0.135 nan 8.190 nan 0.000 0.471 125 V N 1.902 121.763 119.914 -0.088 0.000 2.963 125 V HA 0.126 4.246 4.120 -0.000 0.000 0.306 125 V C 1.585 177.718 176.094 0.065 0.000 1.077 125 V CA 0.134 62.452 62.300 0.030 0.000 1.124 125 V CB 1.052 32.953 31.823 0.131 0.000 0.987 125 V HN 0.463 nan 8.190 nan 0.000 0.487 126 E N 3.297 123.561 120.200 0.106 0.000 2.007 126 E HA -0.025 4.325 4.350 -0.000 0.000 0.204 126 E C 1.577 178.252 176.600 0.124 0.000 0.933 126 E CA 1.143 57.599 56.400 0.092 0.000 0.924 126 E CB -0.409 29.340 29.700 0.082 0.000 0.868 126 E HN 0.836 nan 8.360 nan 0.000 0.535 127 G N 1.353 110.234 108.800 0.135 0.000 3.574 127 G HA2 0.075 4.035 3.960 -0.000 0.000 0.262 127 G HA3 0.075 4.035 3.960 -0.000 0.000 0.262 127 G C -0.110 174.901 174.900 0.185 0.000 1.231 127 G CA -0.505 44.674 45.100 0.131 0.000 1.608 127 G HN 0.059 nan 8.290 nan 0.000 0.628 128 F N 1.652 121.642 119.950 0.067 0.000 2.517 128 F HA -0.079 4.448 4.527 -0.000 0.000 0.398 128 F C 0.461 176.325 175.800 0.107 0.000 1.005 128 F CA 0.033 58.080 58.000 0.078 0.000 1.221 128 F CB 0.618 39.600 39.000 -0.029 0.000 0.936 128 F HN 0.258 nan 8.300 nan 0.000 0.557 129 N N 8.505 126.855 118.700 -0.583 0.000 2.626 129 N HA 0.266 5.006 4.740 -0.000 0.000 0.242 129 N C -1.949 173.172 175.510 -0.648 0.000 1.005 129 N CA -2.179 50.623 53.050 -0.413 0.000 0.905 129 N CB 1.353 39.764 38.487 -0.126 0.000 1.128 129 N HN 0.269 nan 8.380 nan 0.000 0.512 130 P HA -0.116 nan 4.420 nan 0.000 0.216 130 P C 0.483 177.751 177.300 -0.054 0.000 1.150 130 P CA 1.076 64.023 63.100 -0.256 0.000 0.837 130 P CB 0.735 32.448 31.700 0.022 0.000 0.786 131 D N 0.393 120.760 120.400 -0.055 0.000 2.077 131 D HA -0.114 4.526 4.640 -0.000 0.000 0.193 131 D C 2.318 178.609 176.300 -0.015 0.000 0.989 131 D CA 1.886 55.876 54.000 -0.017 0.000 0.831 131 D CB -1.071 39.715 40.800 -0.023 0.000 0.979 131 D HN 0.053 nan 8.370 nan 0.000 0.449 132 A N -0.041 122.751 122.820 -0.048 0.000 1.917 132 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 132 A C 2.221 179.746 177.584 -0.098 0.000 1.182 132 A CA 1.631 53.615 52.037 -0.089 0.000 0.633 132 A CB -1.293 17.630 19.000 -0.128 0.000 0.819 132 A HN 0.351 nan 8.150 nan 0.000 0.448 133 W N -0.524 120.679 121.300 -0.162 0.000 2.379 133 W HA -0.015 4.645 4.660 -0.000 0.000 0.307 133 W C 2.842 179.337 176.519 -0.041 0.000 1.200 133 W CA 1.686 58.977 57.345 -0.091 0.000 1.297 133 W CB -0.322 29.083 29.460 -0.092 0.000 1.140 133 W HN 0.387 nan 8.180 nan 0.000 0.507 134 A N -0.525 122.410 122.820 0.193 0.000 1.877 134 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 134 A C 2.024 179.642 177.584 0.057 0.000 1.186 134 A CA 2.231 54.341 52.037 0.122 0.000 0.620 134 A CB -1.192 17.858 19.000 0.083 0.000 0.822 134 A HN 0.168 nan 8.150 nan 0.000 0.443 135 S N -1.105 114.606 115.700 0.018 0.000 2.370 135 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 135 S C 1.909 176.487 174.600 -0.036 0.000 1.033 135 S CA 1.595 59.785 58.200 -0.015 0.000 1.011 135 S CB -0.576 62.604 63.200 -0.034 0.000 0.852 135 S HN 0.727 nan 8.310 nan 0.000 0.457 136 c N 0.412 118.970 118.600 -0.069 0.000 2.507 136 c HA 0.276 4.846 4.570 -0.000 0.000 0.280 136 c C 2.458 176.506 174.090 -0.070 0.000 1.345 136 c CA -0.256 56.009 56.329 -0.106 0.000 1.736 136 c CB -1.258 41.124 42.510 -0.213 0.000 2.060 136 c HN 0.520 nan 8.230 nan 0.000 0.498 137 L N 1.317 122.536 121.223 -0.007 0.000 1.976 137 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 137 L C 2.808 179.697 176.870 0.032 0.000 1.071 137 L CA 1.826 56.694 54.840 0.047 0.000 0.746 137 L CB -0.533 41.635 42.059 0.181 0.000 0.890 137 L HN 0.321 nan 8.230 nan 0.000 0.432 138 A N -0.310 122.534 122.820 0.039 0.000 1.978 138 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 138 A C 2.260 179.846 177.584 0.004 0.000 1.170 138 A CA 1.680 53.733 52.037 0.028 0.000 0.636 138 A CB -1.387 17.629 19.000 0.027 0.000 0.810 138 A HN 0.571 nan 8.150 nan 0.000 0.448 139 G N 0.768 109.561 108.800 -0.011 0.000 2.446 139 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 139 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 139 G C 1.492 176.374 174.900 -0.029 0.000 1.168 139 G CA 1.395 46.479 45.100 -0.025 0.000 0.771 139 G HN 0.896 nan 8.290 nan 0.000 0.551 140 I N -2.235 118.317 120.570 -0.030 0.000 3.035 140 I HA 0.440 4.610 4.170 -0.000 0.000 0.271 140 I C 2.688 178.797 176.117 -0.012 0.000 1.190 140 I CA 0.831 62.111 61.300 -0.032 0.000 1.472 140 I CB -0.097 37.874 38.000 -0.047 0.000 1.116 140 I HN 0.098 nan 8.210 nan 0.000 0.443 141 A N 1.933 124.765 122.820 0.019 0.000 1.972 141 A HA -0.000 4.320 4.320 -0.000 0.000 0.219 141 A C 2.530 180.111 177.584 -0.005 0.000 1.169 141 A CA 1.891 53.975 52.037 0.078 0.000 0.635 141 A CB -0.773 18.292 19.000 0.108 0.000 0.810 141 A HN 0.582 nan 8.150 nan 0.000 0.446 142 A N -0.482 122.323 122.820 -0.025 0.000 1.968 142 A HA 0.285 4.605 4.320 -0.000 0.000 0.217 142 A C 2.405 179.936 177.584 -0.089 0.000 1.169 142 A CA 1.717 53.720 52.037 -0.057 0.000 0.638 142 A CB -0.709 18.270 19.000 -0.034 0.000 0.812 142 A HN 0.934 nan 8.150 nan 0.000 0.446 143 A N -0.162 122.613 122.820 -0.075 0.000 1.930 143 A HA 0.088 4.408 4.320 -0.000 0.000 0.215 143 A C 2.067 179.582 177.584 -0.115 0.000 1.176 143 A CA 1.139 53.129 52.037 -0.078 0.000 0.632 143 A CB -0.469 18.500 19.000 -0.052 0.000 0.819 143 A HN 0.442 nan 8.150 nan 0.000 0.445 144 I N 0.896 121.382 120.570 -0.141 0.000 2.179 144 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 144 I C 1.283 177.156 176.117 -0.408 0.000 1.088 144 I CA 1.394 62.568 61.300 -0.210 0.000 1.357 144 I CB -0.196 37.715 38.000 -0.149 0.000 1.051 144 I HN 0.397 nan 8.210 nan 0.000 0.409 145 S N -0.139 115.228 115.700 -0.554 0.000 4.087 145 S HA 0.212 4.682 4.470 -0.000 0.000 0.213 145 S C 0.343 174.767 174.600 -0.294 0.000 1.415 145 S CA -0.499 57.334 58.200 -0.613 0.000 0.893 145 S CB 0.546 63.281 63.200 -0.775 0.000 1.529 145 S HN 0.120 nan 8.310 nan 0.000 0.457 146 S N 2.221 117.795 115.700 -0.210 0.000 2.460 146 S HA 0.698 5.168 4.470 -0.000 0.000 0.211 146 S C -0.193 174.349 174.600 -0.098 0.000 1.312 146 S CA -0.113 58.012 58.200 -0.124 0.000 1.256 146 S CB -0.474 62.672 63.200 -0.091 0.000 1.086 146 S HN 1.180 nan 8.310 nan 0.000 0.507 147 A N 2.531 125.288 122.820 -0.105 0.000 2.541 147 A HA 0.530 4.850 4.320 -0.000 0.000 0.312 147 A C -0.892 176.655 177.584 -0.062 0.000 1.025 147 A CA -0.624 51.372 52.037 -0.068 0.000 0.887 147 A CB 0.115 19.084 19.000 -0.053 0.000 1.189 147 A HN 0.619 nan 8.150 nan 0.000 0.377 148 L N 0.000 121.201 121.223 -0.037 0.000 2.949 148 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 148 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 148 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502