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 1pew_1_B DATA FIRST_RESID 1 DATA SEQUENCE NFMLNQPHSX VSESPGKTVT IScTRSNIAS NYVQWYQQXX XSAPITVIYE DATA SEQUENCE DNQRPSGVPD RFAGSRSSNS ASLTISGLKT EDEADYYcQS YDARNVVFGG DATA SEQUENCE GTRLTVLG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.601 175.510 0.151 0.000 1.280 1 N CA 0.000 53.062 53.050 0.020 0.000 0.885 1 N CB 0.000 38.383 38.487 -0.173 0.000 1.341 2 F N -1.755 118.191 119.950 -0.007 0.000 2.789 2 F HA 0.841 5.368 4.527 0.000 0.000 0.319 2 F C -1.063 174.731 175.800 -0.011 0.000 1.168 2 F CA -1.338 56.655 58.000 -0.012 0.000 0.934 2 F CB 1.152 40.139 39.000 -0.023 0.000 1.375 2 F HN 0.536 nan 8.300 nan 0.000 0.480 3 M N 1.705 121.448 119.600 0.238 0.000 2.535 3 M HA 0.729 5.209 4.480 0.000 0.000 0.314 3 M C -1.790 174.651 176.300 0.235 0.000 1.153 3 M CA -0.769 54.612 55.300 0.134 0.000 0.924 3 M CB 2.496 35.139 32.600 0.072 0.000 1.710 3 M HN 0.574 nan 8.290 nan 0.000 0.451 4 L N 2.300 123.618 121.223 0.158 0.000 2.309 4 L HA 0.553 4.893 4.340 0.000 0.000 0.282 4 L C -0.542 176.374 176.870 0.078 0.000 1.036 4 L CA -0.614 54.298 54.840 0.121 0.000 0.806 4 L CB 1.306 43.414 42.059 0.083 0.000 1.220 4 L HN 0.710 nan 8.230 nan 0.000 0.429 5 N N 3.216 121.953 118.700 0.061 0.000 2.442 5 N HA 0.343 5.083 4.740 0.000 0.000 0.274 5 N C -1.362 174.179 175.510 0.051 0.000 1.002 5 N CA -0.546 52.529 53.050 0.042 0.000 0.910 5 N CB 2.246 40.748 38.487 0.025 0.000 1.244 5 N HN 0.586 nan 8.380 nan 0.000 0.492 6 Q N 0.956 120.784 119.800 0.047 0.000 2.394 6 Q HA 0.638 4.978 4.340 0.000 0.000 0.273 6 Q C -2.683 173.296 176.000 -0.035 0.000 1.089 6 Q CA -1.888 53.957 55.803 0.070 0.000 0.812 6 Q CB 1.881 30.730 28.738 0.185 0.000 1.353 6 Q HN 0.281 nan 8.270 nan 0.000 0.438 7 P HA -0.042 nan 4.420 nan 0.000 0.269 7 P C 0.075 177.349 177.300 -0.043 0.000 1.209 7 P CA 0.057 63.118 63.100 -0.065 0.000 0.776 7 P CB 0.742 32.454 31.700 0.019 0.000 0.876 8 H N -0.502 118.620 119.070 0.086 0.000 2.352 8 H HA 0.004 4.561 4.556 0.000 0.000 0.299 8 H C 0.724 176.104 175.328 0.087 0.000 1.097 8 H CA 1.149 57.253 56.048 0.093 0.000 1.311 8 H CB 0.073 29.880 29.762 0.075 0.000 1.377 8 H HN 0.381 nan 8.280 nan 0.000 0.504 12 S N 3.325 119.027 115.700 0.004 0.000 2.475 12 S HA 0.938 5.408 4.470 0.000 0.000 0.298 12 S C -0.911 173.678 174.600 -0.018 0.000 1.119 12 S CA -0.246 57.954 58.200 -0.001 0.000 1.085 12 S CB 2.067 65.271 63.200 0.006 0.000 1.028 12 S HN 0.901 nan 8.310 nan 0.000 0.489 13 E N 1.481 121.668 120.200 -0.023 0.000 2.378 13 E HA 0.457 4.807 4.350 0.000 0.000 0.283 13 E C -1.299 175.284 176.600 -0.029 0.000 0.979 13 E CA -0.330 56.049 56.400 -0.034 0.000 0.795 13 E CB 2.202 31.867 29.700 -0.058 0.000 1.221 13 E HN 0.604 nan 8.360 nan 0.000 0.428 14 S N 3.630 119.313 115.700 -0.027 0.000 2.580 14 S HA 0.423 4.893 4.470 0.000 0.000 0.274 14 S C -2.311 172.272 174.600 -0.029 0.000 1.329 14 S CA -0.939 57.248 58.200 -0.022 0.000 1.036 14 S CB 0.513 63.701 63.200 -0.019 0.000 0.919 14 S HN 0.354 nan 8.310 nan 0.000 0.515 15 P HA 0.103 nan 4.420 nan 0.000 0.266 15 P C 0.930 178.211 177.300 -0.031 0.000 1.186 15 P CA 0.995 64.080 63.100 -0.025 0.000 0.767 15 P CB 0.088 31.781 31.700 -0.013 0.000 0.820 16 G N 0.901 109.677 108.800 -0.039 0.000 2.199 16 G HA2 -0.259 3.701 3.960 0.000 0.000 0.254 16 G HA3 -0.259 3.701 3.960 0.000 0.000 0.254 16 G C 0.159 175.028 174.900 -0.052 0.000 0.982 16 G CA 0.234 45.309 45.100 -0.040 0.000 0.632 16 G HN 0.556 nan 8.290 nan 0.000 0.529 17 K N -0.015 120.349 120.400 -0.060 0.000 2.210 17 K HA 0.654 4.974 4.320 0.000 0.000 0.236 17 K C -0.164 176.379 176.600 -0.095 0.000 1.016 17 K CA -0.384 55.862 56.287 -0.067 0.000 0.913 17 K CB 1.050 33.516 32.500 -0.057 0.000 1.141 17 K HN 0.026 nan 8.250 nan 0.000 0.462 18 T N 1.061 115.556 114.554 -0.098 0.000 2.744 18 T HA 0.248 4.598 4.350 0.000 0.000 0.291 18 T C -0.973 173.645 174.700 -0.136 0.000 0.957 18 T CA -0.518 61.507 62.100 -0.127 0.000 1.002 18 T CB 0.886 69.688 68.868 -0.110 0.000 0.919 18 T HN 0.181 nan 8.240 nan 0.000 0.468 19 V N 4.265 124.069 119.914 -0.182 0.000 2.483 19 V HA 0.637 4.757 4.120 0.000 0.000 0.295 19 V C -0.257 175.703 176.094 -0.225 0.000 1.035 19 V CA -0.231 61.956 62.300 -0.187 0.000 0.896 19 V CB 2.042 33.744 31.823 -0.201 0.000 0.986 19 V HN 0.950 nan 8.190 nan 0.000 0.447 20 T N 7.777 122.222 114.554 -0.183 0.000 2.812 20 T HA 0.600 4.950 4.350 0.000 0.000 0.282 20 T C -0.522 174.073 174.700 -0.175 0.000 0.990 20 T CA -0.049 61.935 62.100 -0.193 0.000 0.960 20 T CB 0.949 69.737 68.868 -0.135 0.000 0.948 20 T HN 0.486 nan 8.240 nan 0.000 0.438 21 I N 3.452 123.878 120.570 -0.239 0.000 2.355 21 I HA 0.400 4.570 4.170 0.000 0.000 0.288 21 I C 0.427 176.507 176.117 -0.062 0.000 0.999 21 I CA -0.523 60.681 61.300 -0.160 0.000 1.163 21 I CB 1.532 39.385 38.000 -0.244 0.000 1.316 21 I HN 0.618 nan 8.210 nan 0.000 0.454 22 S N 5.157 120.899 115.700 0.071 0.000 2.537 22 S HA 0.616 5.086 4.470 0.000 0.000 0.301 22 S C -0.732 174.022 174.600 0.256 0.000 1.092 22 S CA -0.707 57.593 58.200 0.166 0.000 1.048 22 S CB 1.928 65.175 63.200 0.079 0.000 1.053 22 S HN 0.725 nan 8.310 nan 0.000 0.501 23 c N 3.342 122.115 118.600 0.289 0.000 2.344 23 c HA 0.722 5.292 4.570 0.000 0.000 0.326 23 c C -0.129 174.008 174.090 0.079 0.000 1.201 23 c CA -0.076 56.358 56.329 0.176 0.000 1.410 23 c CB -0.185 42.374 42.510 0.082 0.000 2.070 23 c HN 0.974 nan 8.230 nan 0.000 0.445 24 T N 5.529 120.113 114.554 0.051 0.000 2.795 24 T HA 0.406 4.756 4.350 0.000 0.000 0.282 24 T C -0.163 174.540 174.700 0.005 0.000 0.980 24 T CA -0.195 61.916 62.100 0.018 0.000 1.012 24 T CB 0.749 69.629 68.868 0.020 0.000 0.936 24 T HN 0.796 nan 8.240 nan 0.000 0.457 25 R N 2.026 122.496 120.500 -0.050 0.000 2.297 25 R HA 0.287 4.627 4.340 0.000 0.000 0.308 25 R C 1.163 177.429 176.300 -0.057 0.000 1.029 25 R CA -0.323 55.717 56.100 -0.099 0.000 0.929 25 R CB 0.473 30.571 30.300 -0.337 0.000 1.046 25 R HN 0.708 nan 8.270 nan 0.000 0.461 26 S N 2.270 117.988 115.700 0.031 0.000 2.754 26 S HA 0.027 4.497 4.470 0.000 0.000 0.223 26 S C -0.228 174.388 174.600 0.026 0.000 0.951 26 S CA -0.455 57.773 58.200 0.047 0.000 0.954 26 S CB -0.398 62.859 63.200 0.095 0.000 0.780 26 S HN 0.642 nan 8.310 nan 0.000 0.509 27 N N 1.530 120.129 118.700 -0.170 0.000 2.475 27 N HA 0.292 5.032 4.740 0.000 0.000 0.267 27 N C 0.732 176.105 175.510 -0.229 0.000 1.169 27 N CA -0.261 52.691 53.050 -0.163 0.000 0.947 27 N CB 0.784 39.201 38.487 -0.116 0.000 1.061 27 N HN 0.162 nan 8.380 nan 0.000 0.466 28 I N 2.808 123.251 120.570 -0.212 0.000 2.335 28 I HA -0.254 3.916 4.170 0.000 0.000 0.251 28 I C 1.809 177.823 176.117 -0.172 0.000 1.129 28 I CA 1.405 62.575 61.300 -0.216 0.000 1.402 28 I CB -0.131 37.781 38.000 -0.147 0.000 1.069 28 I HN 0.711 nan 8.210 nan 0.000 0.424 29 A N -1.275 121.463 122.820 -0.136 0.000 2.066 29 A HA -0.083 4.237 4.320 0.000 0.000 0.218 29 A C 2.377 179.868 177.584 -0.156 0.000 1.157 29 A CA 1.414 53.378 52.037 -0.121 0.000 0.670 29 A CB -0.765 18.182 19.000 -0.088 0.000 0.804 29 A HN 0.421 nan 8.150 nan 0.000 0.453 30 S N 0.341 115.949 115.700 -0.155 0.000 2.442 30 S HA -0.029 4.441 4.470 0.000 0.000 0.236 30 S C 0.527 175.033 174.600 -0.156 0.000 1.007 30 S CA 0.629 58.746 58.200 -0.138 0.000 0.965 30 S CB -0.223 62.910 63.200 -0.112 0.000 0.773 30 S HN 0.704 nan 8.310 nan 0.000 0.504 31 N N -0.440 118.148 118.700 -0.185 0.000 2.277 31 N HA 0.239 4.979 4.740 0.000 0.000 0.286 31 N C -1.725 173.647 175.510 -0.230 0.000 1.140 31 N CA -0.517 52.430 53.050 -0.171 0.000 0.799 31 N CB 0.925 39.389 38.487 -0.037 0.000 1.596 31 N HN 0.001 nan 8.380 nan 0.000 0.473 32 Y N 0.447 120.678 120.300 -0.115 0.000 2.610 32 Y HA 0.073 4.623 4.550 0.000 0.000 0.332 32 Y C 0.769 176.475 175.900 -0.322 0.000 1.201 32 Y CA -0.021 57.990 58.100 -0.148 0.000 1.465 32 Y CB 0.478 38.938 38.460 0.001 0.000 1.283 32 Y HN 0.105 nan 8.280 nan 0.000 0.563 33 V N 4.671 124.570 119.914 -0.024 0.000 2.394 33 V HA 0.311 4.431 4.120 0.000 0.000 0.282 33 V C -0.373 175.623 176.094 -0.163 0.000 1.031 33 V CA -0.887 61.304 62.300 -0.181 0.000 0.881 33 V CB 1.262 32.982 31.823 -0.171 0.000 0.982 33 V HN 0.608 nan 8.190 nan 0.000 0.451 34 Q N 2.897 122.520 119.800 -0.295 0.000 2.266 34 Q HA 0.560 4.900 4.340 0.000 0.000 0.261 34 Q C -1.315 174.365 176.000 -0.534 0.000 0.985 34 Q CA -0.142 55.477 55.803 -0.306 0.000 0.873 34 Q CB 2.003 30.558 28.738 -0.305 0.000 1.306 34 Q HN 0.693 nan 8.270 nan 0.000 0.447 35 W N 1.676 122.779 121.300 -0.329 0.000 2.632 35 W HA 0.545 5.206 4.660 0.000 0.000 0.328 35 W C -1.019 175.285 176.519 -0.358 0.000 1.044 35 W CA -0.407 56.821 57.345 -0.196 0.000 1.225 35 W CB 1.078 30.545 29.460 0.012 0.000 1.396 35 W HN 0.508 nan 8.180 nan 0.000 0.499 36 Y N 1.333 121.918 120.300 0.474 0.000 2.468 36 Y HA 0.395 4.945 4.550 0.000 0.000 0.342 36 Y C 0.052 176.086 175.900 0.223 0.000 1.021 36 Y CA -1.384 56.918 58.100 0.337 0.000 1.079 36 Y CB 1.882 40.562 38.460 0.366 0.000 1.226 36 Y HN 0.276 nan 8.280 nan 0.000 0.460 37 Q N 2.910 122.841 119.800 0.219 0.000 2.312 37 Q HA 0.426 4.766 4.340 0.000 0.000 0.263 37 Q C -1.364 174.594 176.000 -0.071 0.000 0.995 37 Q CA -0.595 55.138 55.803 -0.116 0.000 0.853 37 Q CB 2.016 30.655 28.738 -0.166 0.000 1.300 37 Q HN 0.842 nan 8.270 nan 0.000 0.448 43 A N 2.028 124.842 122.820 -0.011 0.000 2.466 43 A HA 0.666 4.986 4.320 0.000 0.000 0.238 43 A C -2.420 175.165 177.584 0.003 0.000 1.074 43 A CA -0.968 51.057 52.037 -0.020 0.000 0.774 43 A CB -1.124 17.860 19.000 -0.026 0.000 1.015 43 A HN 0.685 nan 8.150 nan 0.000 0.498 44 P HA 0.253 nan 4.420 nan 0.000 0.265 44 P C -0.647 176.717 177.300 0.107 0.000 1.193 44 P CA 0.483 63.616 63.100 0.055 0.000 0.765 44 P CB 0.191 31.828 31.700 -0.105 0.000 0.823 45 I N -1.460 119.234 120.570 0.207 0.000 2.569 45 I HA 0.489 4.659 4.170 0.000 0.000 0.296 45 I C -0.341 175.989 176.117 0.354 0.000 1.028 45 I CA -0.590 60.840 61.300 0.218 0.000 1.082 45 I CB 2.007 40.066 38.000 0.099 0.000 1.264 45 I HN 0.016 nan 8.210 nan 0.000 0.429 46 T N 5.228 119.978 114.554 0.328 0.000 2.834 46 T HA 0.226 4.576 4.350 0.000 0.000 0.298 46 T C 1.248 176.020 174.700 0.120 0.000 0.966 46 T CA -0.088 62.144 62.100 0.220 0.000 1.141 46 T CB 1.188 70.164 68.868 0.179 0.000 0.905 46 T HN 0.690 nan 8.240 nan 0.000 0.535 47 V N 1.164 121.133 119.914 0.092 0.000 3.379 47 V HA 0.472 4.592 4.120 0.000 0.000 0.249 47 V C 0.367 176.513 176.094 0.086 0.000 1.184 47 V CA 0.276 62.597 62.300 0.036 0.000 1.106 47 V CB 0.149 31.954 31.823 -0.029 0.000 0.826 47 V HN 0.620 nan 8.190 nan 0.000 0.465 48 I N 1.780 122.441 120.570 0.152 0.000 2.619 48 I HA 0.572 4.742 4.170 0.000 0.000 0.292 48 I C -1.024 175.183 176.117 0.151 0.000 1.100 48 I CA -0.690 60.696 61.300 0.143 0.000 1.043 48 I CB 2.064 40.201 38.000 0.229 0.000 1.239 48 I HN 0.486 nan 8.210 nan 0.000 0.420 49 Y N 1.769 122.066 120.300 -0.005 0.000 2.576 49 Y HA 0.592 5.142 4.550 0.000 0.000 0.346 49 Y C 0.081 175.936 175.900 -0.075 0.000 1.018 49 Y CA -1.446 56.622 58.100 -0.053 0.000 1.050 49 Y CB 1.043 39.471 38.460 -0.054 0.000 1.280 49 Y HN 0.696 nan 8.280 nan 0.000 0.474 50 E N 2.671 122.837 120.200 -0.057 0.000 2.252 50 E HA -0.290 4.060 4.350 0.000 0.000 0.218 50 E C -0.458 176.113 176.600 -0.049 0.000 1.253 50 E CA 0.956 57.183 56.400 -0.288 0.000 0.705 50 E CB -1.245 28.098 29.700 -0.595 0.000 1.172 50 E HN 0.856 nan 8.360 nan 0.000 0.369 51 D N -1.910 118.530 120.400 0.067 0.000 3.322 51 D HA -0.258 4.382 4.640 0.000 0.000 0.190 51 D C 0.689 177.033 176.300 0.074 0.000 1.485 51 D CA 2.319 56.382 54.000 0.105 0.000 2.184 51 D CB -1.269 39.610 40.800 0.131 0.000 1.315 51 D HN 0.607 nan 8.370 nan 0.000 0.435 52 N N -0.426 118.253 118.700 -0.036 0.000 2.110 52 N HA 0.009 4.749 4.740 0.000 0.000 0.230 52 N C -0.745 174.671 175.510 -0.157 0.000 1.353 52 N CA -0.086 52.931 53.050 -0.055 0.000 0.807 52 N CB 0.213 38.683 38.487 -0.027 0.000 1.244 52 N HN 0.034 nan 8.380 nan 0.000 0.504 53 Q N 1.075 120.664 119.800 -0.352 0.000 2.274 53 Q HA 0.318 4.658 4.340 0.000 0.000 0.256 53 Q C -0.228 175.519 176.000 -0.422 0.000 0.927 53 Q CA 0.002 55.477 55.803 -0.547 0.000 0.939 53 Q CB 1.853 29.868 28.738 -1.205 0.000 1.201 53 Q HN 0.253 nan 8.270 nan 0.000 0.426 54 R N 3.481 123.881 120.500 -0.167 0.000 2.234 54 R HA 0.304 4.644 4.340 0.000 0.000 0.324 54 R C -1.918 174.449 176.300 0.113 0.000 1.054 54 R CA -1.486 54.606 56.100 -0.013 0.000 0.912 54 R CB 0.263 30.566 30.300 0.006 0.000 1.030 54 R HN 0.389 nan 8.270 nan 0.000 0.455 55 P HA 0.007 nan 4.420 nan 0.000 0.271 55 P C -0.604 176.758 177.300 0.104 0.000 1.233 55 P CA -0.269 62.984 63.100 0.255 0.000 0.789 55 P CB 0.517 32.324 31.700 0.178 0.000 0.951 56 S N -0.152 115.594 115.700 0.076 0.000 2.552 56 S HA 0.342 4.812 4.470 0.000 0.000 0.289 56 S C 1.500 176.112 174.600 0.020 0.000 1.304 56 S CA 0.802 59.026 58.200 0.040 0.000 1.063 56 S CB -0.366 62.852 63.200 0.030 0.000 0.848 56 S HN 0.961 nan 8.310 nan 0.000 0.499 57 G N 1.235 110.040 108.800 0.009 0.000 2.213 57 G HA2 -0.237 3.723 3.960 0.000 0.000 0.236 57 G HA3 -0.237 3.723 3.960 0.000 0.000 0.236 57 G C 0.010 174.891 174.900 -0.031 0.000 0.991 57 G CA -0.114 44.982 45.100 -0.006 0.000 0.629 57 G HN 0.765 nan 8.290 nan 0.000 0.517 58 V N 3.857 123.747 119.914 -0.040 0.000 2.383 58 V HA 0.496 4.616 4.120 0.000 0.000 0.275 58 V C -1.273 174.796 176.094 -0.043 0.000 1.036 58 V CA -1.406 60.827 62.300 -0.112 0.000 0.889 58 V CB 1.381 33.120 31.823 -0.140 0.000 0.985 58 V HN 0.250 nan 8.190 nan 0.000 0.459 59 P HA 0.155 nan 4.420 nan 0.000 0.269 59 P C 0.155 177.567 177.300 0.185 0.000 1.209 59 P CA -0.211 62.960 63.100 0.118 0.000 0.776 59 P CB 0.915 32.734 31.700 0.198 0.000 0.876 60 D N 1.431 121.901 120.400 0.117 0.000 2.263 60 D HA -0.149 4.491 4.640 0.000 0.000 0.208 60 D C 1.853 178.205 176.300 0.087 0.000 0.971 60 D CA 1.031 55.082 54.000 0.085 0.000 0.867 60 D CB -0.211 40.615 40.800 0.043 0.000 0.929 60 D HN 0.564 nan 8.370 nan 0.000 0.492 61 R N 0.041 120.602 120.500 0.102 0.000 2.241 61 R HA -0.083 4.257 4.340 0.000 0.000 0.224 61 R C 0.155 176.394 176.300 -0.103 0.000 1.101 61 R CA 0.422 56.516 56.100 -0.011 0.000 0.995 61 R CB -0.489 29.778 30.300 -0.054 0.000 0.870 61 R HN -0.025 nan 8.270 nan 0.000 0.463 62 F N 1.466 121.378 119.950 -0.063 0.000 2.420 62 F HA 0.498 5.025 4.527 0.000 0.000 0.352 62 F C 0.373 176.109 175.800 -0.107 0.000 1.108 62 F CA -0.638 57.306 58.000 -0.095 0.000 1.162 62 F CB 1.655 40.620 39.000 -0.058 0.000 1.118 62 F HN 0.085 nan 8.300 nan 0.000 0.510 63 A N 2.409 125.210 122.820 -0.032 0.000 2.408 63 A HA 0.742 5.062 4.320 0.000 0.000 0.295 63 A C -0.337 177.175 177.584 -0.121 0.000 1.040 63 A CA -0.527 51.474 52.037 -0.061 0.000 0.707 63 A CB 0.922 19.875 19.000 -0.078 0.000 1.235 63 A HN 0.882 nan 8.150 nan 0.000 0.418 64 G N 0.880 109.638 108.800 -0.070 0.000 2.371 64 G HA2 0.638 4.599 3.960 0.000 0.000 0.326 64 G HA3 0.638 4.599 3.960 0.000 0.000 0.326 64 G C 0.039 174.941 174.900 0.005 0.000 1.127 64 G CA 0.335 45.411 45.100 -0.040 0.000 0.885 64 G HN 1.699 nan 8.290 nan 0.000 0.477 65 S N 0.936 116.662 115.700 0.042 0.000 2.819 65 S HA 0.626 5.096 4.470 0.000 0.000 0.299 65 S C 0.389 175.039 174.600 0.083 0.000 1.192 65 S CA -0.944 57.280 58.200 0.041 0.000 0.847 65 S CB 2.067 65.266 63.200 -0.003 0.000 1.224 65 S HN 0.530 nan 8.310 nan 0.000 0.537 66 R N -0.161 120.328 120.500 -0.019 0.000 2.646 66 R HA 0.213 4.553 4.340 0.000 0.000 0.226 66 R C 2.013 178.297 176.300 -0.027 0.000 0.928 66 R CA 0.770 56.852 56.100 -0.030 0.000 1.010 66 R CB -0.053 30.228 30.300 -0.031 0.000 1.516 66 R HN 0.733 nan 8.270 nan 0.000 0.621 67 S N 0.617 116.305 115.700 -0.020 0.000 2.481 67 S HA -0.074 4.396 4.470 0.000 0.000 0.231 67 S C 1.533 176.124 174.600 -0.016 0.000 0.996 67 S CA 1.234 59.424 58.200 -0.017 0.000 0.942 67 S CB 0.041 63.233 63.200 -0.013 0.000 0.768 67 S HN 0.233 nan 8.310 nan 0.000 0.520 68 S N -0.020 115.671 115.700 -0.015 0.000 2.701 68 S HA 0.299 4.769 4.470 0.000 0.000 0.242 68 S C 0.351 174.939 174.600 -0.019 0.000 1.025 68 S CA -0.045 58.148 58.200 -0.013 0.000 1.016 68 S CB -0.657 62.541 63.200 -0.004 0.000 0.977 68 S HN 0.419 nan 8.310 nan 0.000 0.546 69 N N 1.921 120.602 118.700 -0.032 0.000 2.725 69 N HA -0.179 4.561 4.740 0.000 0.000 0.251 69 N C -0.471 175.009 175.510 -0.050 0.000 1.031 69 N CA 0.966 53.983 53.050 -0.054 0.000 0.720 69 N CB -1.439 37.008 38.487 -0.066 0.000 0.930 69 N HN 0.894 nan 8.380 nan 0.000 0.543 70 S N -1.895 113.791 115.700 -0.023 0.000 2.599 70 S HA 0.908 5.378 4.470 0.000 0.000 0.287 70 S C -0.446 174.177 174.600 0.039 0.000 1.105 70 S CA -0.315 57.890 58.200 0.008 0.000 0.899 70 S CB 2.403 65.621 63.200 0.031 0.000 1.100 70 S HN 0.568 nan 8.310 nan 0.000 0.482 71 A N 1.143 124.021 122.820 0.097 0.000 2.356 71 A HA 0.892 5.212 4.320 0.000 0.000 0.323 71 A C -0.287 177.522 177.584 0.375 0.000 1.119 71 A CA -0.760 51.402 52.037 0.208 0.000 0.790 71 A CB 1.536 20.648 19.000 0.187 0.000 1.273 71 A HN 0.871 nan 8.150 nan 0.000 0.452 72 S N 0.004 115.898 115.700 0.322 0.000 2.536 72 S HA 0.588 5.058 4.470 0.000 0.000 0.287 72 S C -1.329 173.124 174.600 -0.244 0.000 1.101 72 S CA -0.404 57.859 58.200 0.104 0.000 0.950 72 S CB 1.457 64.651 63.200 -0.009 0.000 1.056 72 S HN 0.808 nan 8.310 nan 0.000 0.481 73 L N 3.103 123.846 121.223 -0.800 0.000 2.287 73 L HA 0.666 5.006 4.340 0.000 0.000 0.287 73 L C -0.652 175.867 176.870 -0.584 0.000 1.022 73 L CA 0.351 54.596 54.840 -0.993 0.000 0.814 73 L CB 1.278 42.300 42.059 -1.728 0.000 1.217 73 L HN 0.618 nan 8.230 nan 0.000 0.420 74 T N 6.717 121.021 114.554 -0.417 0.000 2.786 74 T HA 0.596 4.946 4.350 0.000 0.000 0.283 74 T C -0.240 174.230 174.700 -0.383 0.000 0.992 74 T CA -0.109 61.790 62.100 -0.336 0.000 0.954 74 T CB 0.678 69.413 68.868 -0.222 0.000 0.934 74 T HN 0.422 nan 8.240 nan 0.000 0.440 75 I N 2.639 122.942 120.570 -0.445 0.000 2.354 75 I HA 0.346 4.516 4.170 0.000 0.000 0.286 75 I C 0.423 176.326 176.117 -0.356 0.000 1.007 75 I CA -0.657 60.309 61.300 -0.556 0.000 1.167 75 I CB 1.411 38.940 38.000 -0.785 0.000 1.320 75 I HN 0.476 nan 8.210 nan 0.000 0.458 76 S N 3.721 119.252 115.700 -0.281 0.000 2.610 76 S HA 0.470 4.940 4.470 0.000 0.000 0.273 76 S C 0.837 175.340 174.600 -0.161 0.000 1.274 76 S CA -0.128 57.965 58.200 -0.180 0.000 1.023 76 S CB 1.447 64.571 63.200 -0.126 0.000 0.962 76 S HN 1.057 nan 8.310 nan 0.000 0.523 77 G N 2.004 110.736 108.800 -0.114 0.000 2.372 77 G HA2 -0.230 3.730 3.960 0.000 0.000 0.290 77 G HA3 -0.230 3.730 3.960 0.000 0.000 0.290 77 G C -0.057 174.790 174.900 -0.089 0.000 0.965 77 G CA -0.157 44.893 45.100 -0.083 0.000 1.263 77 G HN 0.619 nan 8.290 nan 0.000 0.498 78 L N -0.340 120.820 121.223 -0.104 0.000 2.529 78 L HA 0.161 4.501 4.340 0.000 0.000 0.287 78 L C 1.085 177.929 176.870 -0.043 0.000 1.241 78 L CA 0.862 55.642 54.840 -0.099 0.000 0.857 78 L CB 0.346 42.350 42.059 -0.093 0.000 1.113 78 L HN 0.389 nan 8.230 nan 0.000 0.504 79 K N -0.034 120.357 120.400 -0.014 0.000 2.426 79 K HA 0.233 4.553 4.320 0.000 0.000 0.251 79 K C 0.704 177.330 176.600 0.043 0.000 0.941 79 K CA -0.346 55.955 56.287 0.023 0.000 0.808 79 K CB 2.075 34.605 32.500 0.049 0.000 1.265 79 K HN 0.675 nan 8.250 nan 0.000 0.432 80 T N -1.936 112.641 114.554 0.039 0.000 2.833 80 T HA -0.184 4.166 4.350 0.000 0.000 0.269 80 T C 1.380 176.116 174.700 0.060 0.000 1.054 80 T CA 1.541 63.667 62.100 0.043 0.000 1.135 80 T CB -0.252 68.634 68.868 0.030 0.000 0.869 80 T HN 0.782 nan 8.240 nan 0.000 0.466 81 E N 1.649 121.890 120.200 0.069 0.000 2.204 81 E HA -0.189 4.161 4.350 0.000 0.000 0.195 81 E C 1.268 177.940 176.600 0.121 0.000 0.990 81 E CA 1.305 57.753 56.400 0.079 0.000 0.821 81 E CB -0.495 29.251 29.700 0.076 0.000 0.750 81 E HN 0.471 nan 8.360 nan 0.000 0.477 82 D N 1.508 122.009 120.400 0.169 0.000 2.378 82 D HA -0.054 4.586 4.640 0.000 0.000 0.222 82 D C 0.071 176.535 176.300 0.273 0.000 0.980 82 D CA 0.521 54.694 54.000 0.287 0.000 0.907 82 D CB -0.144 40.802 40.800 0.243 0.000 0.899 82 D HN 0.331 nan 8.370 nan 0.000 0.527 83 E N 0.659 120.950 120.200 0.153 0.000 2.406 83 E HA 0.304 4.654 4.350 0.000 0.000 0.258 83 E C -0.131 176.506 176.600 0.062 0.000 1.043 83 E CA 0.080 56.552 56.400 0.120 0.000 0.929 83 E CB 0.691 30.434 29.700 0.071 0.000 0.969 83 E HN 0.130 nan 8.360 nan 0.000 0.462 84 A N 4.154 126.998 122.820 0.040 0.000 2.467 84 A HA 0.300 4.620 4.320 0.000 0.000 0.301 84 A C -1.534 175.950 177.584 -0.166 0.000 1.126 84 A CA -0.897 51.053 52.037 -0.144 0.000 0.632 84 A CB 1.131 19.901 19.000 -0.384 0.000 1.331 84 A HN 0.448 nan 8.150 nan 0.000 0.482 85 D N 0.576 120.799 120.400 -0.296 0.000 2.249 85 D HA 0.551 5.191 4.640 0.000 0.000 0.246 85 D C -1.496 174.382 176.300 -0.703 0.000 1.114 85 D CA 0.869 54.628 54.000 -0.402 0.000 0.854 85 D CB 0.705 41.277 40.800 -0.380 0.000 1.132 85 D HN 0.335 nan 8.370 nan 0.000 0.461 86 Y N 1.847 121.926 120.300 -0.369 0.000 2.328 86 Y HA 0.318 4.868 4.550 0.000 0.000 0.337 86 Y C -0.454 175.387 175.900 -0.099 0.000 0.966 86 Y CA -0.813 57.210 58.100 -0.127 0.000 1.136 86 Y CB 0.996 39.508 38.460 0.087 0.000 1.170 86 Y HN 0.221 nan 8.280 nan 0.000 0.470 87 Y N 1.870 122.507 120.300 0.561 0.000 2.409 87 Y HA 0.538 5.088 4.550 0.000 0.000 0.343 87 Y C 0.263 176.358 175.900 0.325 0.000 0.973 87 Y CA -2.036 56.345 58.100 0.467 0.000 1.064 87 Y CB 1.033 39.782 38.460 0.482 0.000 1.207 87 Y HN 0.722 nan 8.280 nan 0.000 0.452 88 c N 2.020 120.631 118.600 0.017 0.000 2.335 88 c HA 0.868 5.438 4.570 0.000 0.000 0.363 88 c C -0.473 173.434 174.090 -0.306 0.000 1.198 88 c CA -0.513 55.397 56.329 -0.698 0.000 2.279 88 c CB 1.454 43.149 42.510 -1.357 0.000 2.334 88 c HN 0.876 nan 8.230 nan 0.000 0.559 89 Q N 1.270 120.795 119.800 -0.458 0.000 2.352 89 Q HA 0.566 4.906 4.340 0.000 0.000 0.270 89 Q C -1.382 174.372 176.000 -0.409 0.000 1.006 89 Q CA 0.214 55.719 55.803 -0.496 0.000 0.880 89 Q CB 2.306 30.681 28.738 -0.605 0.000 1.392 89 Q HN 1.063 nan 8.270 nan 0.000 0.401 90 S N 1.780 117.280 115.700 -0.334 0.000 2.776 90 S HA 0.845 5.315 4.470 0.000 0.000 0.292 90 S C -1.743 172.723 174.600 -0.223 0.000 1.187 90 S CA -0.270 57.702 58.200 -0.380 0.000 0.834 90 S CB 0.865 63.979 63.200 -0.144 0.000 1.199 90 S HN 0.445 nan 8.310 nan 0.000 0.514 91 Y N 0.854 121.247 120.300 0.156 0.000 2.549 91 Y HA 0.627 5.177 4.550 0.000 0.000 0.339 91 Y C -0.354 175.680 175.900 0.224 0.000 1.053 91 Y CA -1.418 56.746 58.100 0.107 0.000 1.105 91 Y CB 0.942 39.445 38.460 0.071 0.000 1.258 91 Y HN 0.671 nan 8.280 nan 0.000 0.478 92 D N 0.999 121.567 120.400 0.280 0.000 2.400 92 D HA 0.524 5.164 4.640 0.000 0.000 0.272 92 D C -0.588 175.794 176.300 0.136 0.000 1.220 92 D CA -0.127 54.020 54.000 0.245 0.000 0.897 92 D CB 0.099 40.964 40.800 0.107 0.000 1.134 92 D HN 0.899 nan 8.370 nan 0.000 0.507 93 A N 3.558 126.458 122.820 0.133 0.000 2.046 93 A HA -0.252 4.068 4.320 0.000 0.000 0.265 93 A C 1.077 178.685 177.584 0.039 0.000 1.343 93 A CA 1.927 54.006 52.037 0.071 0.000 0.749 93 A CB -1.289 17.744 19.000 0.055 0.000 1.171 93 A HN 0.871 nan 8.150 nan 0.000 0.316 94 R N -1.612 118.902 120.500 0.023 0.000 1.691 94 R HA -0.195 4.145 4.340 0.000 0.000 0.026 94 R C 0.449 176.750 176.300 0.003 0.000 0.950 94 R CA 0.627 56.723 56.100 -0.006 0.000 1.895 94 R CB -1.339 28.960 30.300 -0.002 0.000 0.296 94 R HN 1.320 nan 8.270 nan 0.000 0.721 95 N N 3.278 121.982 118.700 0.007 0.000 2.237 95 N HA 0.259 4.999 4.740 0.000 0.000 0.222 95 N C 0.056 175.579 175.510 0.021 0.000 1.311 95 N CA 0.186 53.237 53.050 0.002 0.000 0.880 95 N CB 0.430 38.902 38.487 -0.025 0.000 1.106 95 N HN 0.490 nan 8.380 nan 0.000 0.435 96 V N -4.428 115.485 119.914 -0.002 0.000 3.141 96 V HA 0.876 4.996 4.120 0.000 0.000 0.312 96 V C -0.803 175.200 176.094 -0.152 0.000 1.157 96 V CA -0.988 61.298 62.300 -0.024 0.000 1.041 96 V CB 1.754 33.611 31.823 0.057 0.000 1.071 96 V HN 0.539 nan 8.190 nan 0.000 0.441 97 V N 1.547 121.288 119.914 -0.288 0.000 2.841 97 V HA 0.633 4.753 4.120 0.000 0.000 0.310 97 V C -1.185 174.701 176.094 -0.347 0.000 1.090 97 V CA -0.245 61.880 62.300 -0.293 0.000 0.930 97 V CB 1.895 33.382 31.823 -0.560 0.000 1.014 97 V HN 0.840 nan 8.190 nan 0.000 0.425 98 F N 1.281 121.184 119.950 -0.078 0.000 2.508 98 F HA 0.751 5.278 4.527 0.000 0.000 0.325 98 F C 0.997 176.785 175.800 -0.020 0.000 1.090 98 F CA -0.415 57.559 58.000 -0.044 0.000 0.945 98 F CB 1.934 40.872 39.000 -0.104 0.000 1.156 98 F HN 0.628 nan 8.300 nan 0.000 0.463 99 G N 0.517 109.438 108.800 0.201 0.000 2.569 99 G HA2 0.350 4.310 3.960 0.000 0.000 0.249 99 G HA3 0.350 4.310 3.960 0.000 0.000 0.249 99 G C 1.003 176.047 174.900 0.239 0.000 1.216 99 G CA -0.192 45.018 45.100 0.184 0.000 0.845 99 G HN 0.960 nan 8.290 nan 0.000 0.568 100 G N -0.678 108.231 108.800 0.182 0.000 2.559 100 G HA2 0.434 4.394 3.960 0.000 0.000 0.216 100 G HA3 0.434 4.394 3.960 0.000 0.000 0.216 100 G C 1.072 176.175 174.900 0.338 0.000 1.126 100 G CA 0.969 46.178 45.100 0.181 0.000 0.778 100 G HN 2.016 nan 8.290 nan 0.000 0.543 101 G N -2.140 106.935 108.800 0.458 0.000 2.690 101 G HA2 0.189 4.149 3.960 0.000 0.000 0.686 101 G HA3 0.189 4.149 3.960 0.000 0.000 0.686 101 G C -0.581 174.485 174.900 0.276 0.000 1.277 101 G CA -0.357 45.042 45.100 0.498 0.000 0.799 101 G HN 0.752 nan 8.290 nan 0.000 0.613 102 T N 0.703 115.386 114.554 0.216 0.000 2.928 102 T HA 0.557 4.907 4.350 0.000 0.000 0.296 102 T C 0.192 175.007 174.700 0.191 0.000 1.000 102 T CA -0.701 61.515 62.100 0.193 0.000 0.989 102 T CB 1.732 70.703 68.868 0.172 0.000 1.005 102 T HN 0.742 nan 8.240 nan 0.000 0.442 103 R N 2.698 123.295 120.500 0.162 0.000 2.216 103 R HA 0.436 4.776 4.340 0.000 0.000 0.332 103 R C -0.625 175.752 176.300 0.128 0.000 1.056 103 R CA -0.724 55.462 56.100 0.143 0.000 0.901 103 R CB 0.146 30.513 30.300 0.111 0.000 1.039 103 R HN 0.408 nan 8.270 nan 0.000 0.456 104 L N 4.621 125.942 121.223 0.164 0.000 2.278 104 L HA 0.312 4.652 4.340 0.000 0.000 0.287 104 L C -0.859 176.063 176.870 0.086 0.000 1.072 104 L CA 0.542 55.439 54.840 0.095 0.000 0.819 104 L CB 1.511 43.614 42.059 0.075 0.000 1.176 104 L HN 0.597 nan 8.230 nan 0.000 0.435 105 T N 4.602 119.186 114.554 0.050 0.000 2.829 105 T HA 0.527 4.877 4.350 0.000 0.000 0.282 105 T C -0.424 174.289 174.700 0.022 0.000 0.990 105 T CA -0.483 61.640 62.100 0.040 0.000 1.028 105 T CB 1.455 70.344 68.868 0.034 0.000 0.951 105 T HN 0.332 nan 8.240 nan 0.000 0.460 106 V N 4.637 124.564 119.914 0.022 0.000 2.350 106 V HA 0.328 4.448 4.120 0.000 0.000 0.276 106 V C 0.125 176.223 176.094 0.008 0.000 1.028 106 V CA -0.867 61.438 62.300 0.009 0.000 0.860 106 V CB 0.556 32.386 31.823 0.012 0.000 0.990 106 V HN 0.641 nan 8.190 nan 0.000 0.453 107 L N 3.868 125.092 121.223 0.001 0.000 2.479 107 L HA 0.857 5.197 4.340 0.000 0.000 0.248 107 L C 1.025 177.896 176.870 0.001 0.000 1.205 107 L CA 1.736 56.577 54.840 0.002 0.000 0.817 107 L CB 0.508 42.566 42.059 -0.002 0.000 1.162 107 L HN 1.032 nan 8.230 nan 0.000 0.486 108 G N 0.000 108.801 108.800 0.001 0.000 5.446 108 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 108 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 108 G CA 0.000 45.101 45.100 0.001 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925