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 3i1r_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 E N 0.437 120.648 120.200 0.020 0.000 2.079 2 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 2 E C -0.056 176.561 176.600 0.028 0.000 0.961 2 E CA 0.963 57.379 56.400 0.026 0.000 0.823 2 E CB 0.263 29.981 29.700 0.030 0.000 0.789 2 E HN 0.884 nan 8.360 nan 0.000 0.459 3 T N 1.645 116.215 114.554 0.027 0.000 0.571 3 T HA -0.188 4.162 4.350 -0.000 0.000 0.770 3 T C -0.079 174.638 174.700 0.028 0.000 0.992 3 T CA 0.580 62.696 62.100 0.027 0.000 4.058 3 T CB -1.011 67.872 68.868 0.025 0.000 2.292 3 T HN 0.329 nan 8.240 nan 0.000 0.395 4 I N 1.810 122.396 120.570 0.026 0.000 3.516 4 I HA 0.992 5.162 4.170 -0.000 0.000 0.297 4 I C -0.299 175.822 176.117 0.007 0.000 1.139 4 I CA -1.105 60.209 61.300 0.023 0.000 1.020 4 I CB 1.832 39.853 38.000 0.035 0.000 1.341 4 I HN 1.175 nan 8.210 nan 0.000 0.490 5 A N 1.573 124.389 122.820 -0.007 0.000 2.599 5 A HA 0.687 5.007 4.320 -0.000 0.000 0.294 5 A C -1.672 175.890 177.584 -0.038 0.000 1.055 5 A CA -0.751 51.275 52.037 -0.019 0.000 0.683 5 A CB 1.613 20.604 19.000 -0.015 0.000 1.278 5 A HN 0.882 nan 8.150 nan 0.000 0.412 6 K N 1.140 121.521 120.400 -0.033 0.000 2.546 6 K HA 0.615 4.935 4.320 -0.000 0.000 0.264 6 K C -1.674 174.948 176.600 0.036 0.000 0.937 6 K CA -0.898 55.370 56.287 -0.032 0.000 0.833 6 K CB 1.915 34.367 32.500 -0.080 0.000 1.378 6 K HN 0.703 nan 8.250 nan 0.000 0.432 7 H N 2.351 121.388 119.070 -0.056 0.000 2.551 7 H HA 0.391 4.946 4.556 -0.000 0.000 0.321 7 H C -1.038 174.300 175.328 0.016 0.000 1.028 7 H CA -0.692 55.346 56.048 -0.017 0.000 1.215 7 H CB 0.873 30.627 29.762 -0.013 0.000 1.414 7 H HN 0.548 nan 8.280 nan 0.000 0.480 8 R N 3.030 123.758 120.500 0.379 0.000 2.540 8 R HA 0.223 4.563 4.340 -0.000 0.000 0.287 8 R C -0.034 176.454 176.300 0.314 0.000 0.980 8 R CA -0.855 55.381 56.100 0.226 0.000 0.966 8 R CB 0.921 31.160 30.300 -0.101 0.000 1.106 8 R HN 0.819 nan 8.270 nan 0.000 0.480 9 H N -1.089 118.211 119.070 0.383 0.000 2.655 9 H HA -0.190 4.366 4.556 -0.000 0.000 0.313 9 H C -0.269 175.058 175.328 -0.002 0.000 1.141 9 H CA 0.546 56.661 56.048 0.113 0.000 1.138 9 H CB -1.453 28.394 29.762 0.141 0.000 1.446 9 H HN 0.753 nan 8.280 nan 0.000 0.415 10 A N 0.884 123.627 122.820 -0.129 0.000 2.462 10 A HA 0.302 4.622 4.320 -0.000 0.000 0.243 10 A C 1.163 178.659 177.584 -0.147 0.000 1.076 10 A CA -0.197 51.623 52.037 -0.362 0.000 0.773 10 A CB 0.272 18.862 19.000 -0.683 0.000 1.010 10 A HN 0.439 nan 8.150 nan 0.000 0.493 11 R N 1.505 121.953 120.500 -0.088 0.000 4.394 11 R HA 0.245 4.585 4.340 -0.000 0.000 0.257 11 R C 0.363 176.630 176.300 -0.056 0.000 1.727 11 R CA 0.189 56.263 56.100 -0.044 0.000 1.497 11 R CB 0.063 30.360 30.300 -0.007 0.000 1.406 11 R HN 0.708 nan 8.270 nan 0.000 0.745 12 S N -1.719 113.930 115.700 -0.085 0.000 2.786 12 S HA 0.351 4.821 4.470 -0.000 0.000 0.302 12 S C 1.149 175.707 174.600 -0.071 0.000 1.080 12 S CA -0.291 57.868 58.200 -0.069 0.000 0.925 12 S CB 1.037 64.194 63.200 -0.073 0.000 1.325 12 S HN 0.289 nan 8.310 nan 0.000 0.576 13 S N 0.317 115.980 115.700 -0.061 0.000 2.444 13 S HA 0.643 5.113 4.470 -0.000 0.000 0.223 13 S C 1.170 175.730 174.600 -0.067 0.000 1.054 13 S CA 0.788 58.955 58.200 -0.055 0.000 0.947 13 S CB -0.236 62.942 63.200 -0.037 0.000 0.850 13 S HN 1.754 nan 8.310 nan 0.000 0.527 14 A N 0.899 123.684 122.820 -0.059 0.000 3.569 14 A HA -0.154 4.166 4.320 -0.000 0.000 0.196 14 A C 1.561 179.127 177.584 -0.030 0.000 1.297 14 A CA 0.854 52.860 52.037 -0.052 0.000 1.171 14 A CB -1.814 17.155 19.000 -0.051 0.000 0.810 14 A HN 0.353 nan 8.150 nan 0.000 0.390 15 Q N 0.480 120.266 119.800 -0.022 0.000 2.105 15 Q HA -0.379 3.961 4.340 -0.000 0.000 0.217 15 Q C 1.790 177.782 176.000 -0.013 0.000 1.029 15 Q CA 3.092 58.888 55.803 -0.013 0.000 0.899 15 Q CB -0.302 28.429 28.738 -0.012 0.000 1.000 15 Q HN 0.782 nan 8.270 nan 0.000 0.414 16 K N -0.776 119.612 120.400 -0.019 0.000 2.148 16 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 16 K C 2.044 178.632 176.600 -0.019 0.000 1.050 16 K CA 1.366 57.642 56.287 -0.017 0.000 0.942 16 K CB 0.066 32.554 32.500 -0.020 0.000 0.724 16 K HN 0.089 nan 8.250 nan 0.000 0.446 17 V N 1.533 121.430 119.914 -0.028 0.000 2.283 17 V HA -0.152 3.968 4.120 -0.000 0.000 0.243 17 V C 0.762 176.846 176.094 -0.016 0.000 1.039 17 V CA 1.155 63.436 62.300 -0.031 0.000 1.016 17 V CB -0.387 31.404 31.823 -0.053 0.000 0.650 17 V HN 0.258 nan 8.190 nan 0.000 0.449 18 R N 0.395 120.889 120.500 -0.009 0.000 2.606 18 R HA 0.273 4.613 4.340 -0.000 0.000 0.276 18 R C 0.044 176.348 176.300 0.006 0.000 1.416 18 R CA 0.135 56.239 56.100 0.007 0.000 1.064 18 R CB 0.160 30.471 30.300 0.017 0.000 1.117 18 R HN 0.253 nan 8.270 nan 0.000 0.543 19 L N 1.263 122.490 121.223 0.007 0.000 1.238 19 L HA -0.114 4.226 4.340 -0.000 0.000 0.075 19 L C 1.217 178.093 176.870 0.008 0.000 1.460 19 L CA 0.660 55.504 54.840 0.007 0.000 1.156 19 L CB -0.382 41.678 42.059 0.002 0.000 2.371 19 L HN 0.249 nan 8.230 nan 0.000 0.453 20 V N 0.952 120.869 119.914 0.005 0.000 2.237 20 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 20 V C 2.622 178.723 176.094 0.011 0.000 1.046 20 V CA 2.203 64.507 62.300 0.008 0.000 1.007 20 V CB -1.088 30.737 31.823 0.003 0.000 0.638 20 V HN 0.523 nan 8.190 nan 0.000 0.445 21 A N 0.323 123.148 122.820 0.008 0.000 1.940 21 A HA -0.342 3.978 4.320 -0.000 0.000 0.221 21 A C 1.866 179.464 177.584 0.024 0.000 1.190 21 A CA 2.469 54.514 52.037 0.013 0.000 0.647 21 A CB -0.779 18.228 19.000 0.012 0.000 0.821 21 A HN 0.619 nan 8.150 nan 0.000 0.457 22 D N -0.468 119.946 120.400 0.023 0.000 2.312 22 D HA 0.002 4.642 4.640 -0.000 0.000 0.211 22 D C 1.730 178.044 176.300 0.023 0.000 0.964 22 D CA 0.577 54.592 54.000 0.026 0.000 0.877 22 D CB -0.247 40.566 40.800 0.023 0.000 0.924 22 D HN 0.511 nan 8.370 nan 0.000 0.515 23 L N 0.179 121.415 121.223 0.021 0.000 2.217 23 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 23 L C 1.982 178.866 176.870 0.024 0.000 1.107 23 L CA 0.484 55.337 54.840 0.022 0.000 0.783 23 L CB 0.022 42.095 42.059 0.023 0.000 0.919 23 L HN 0.014 nan 8.230 nan 0.000 0.442 24 I N -0.875 119.710 120.570 0.025 0.000 2.731 24 I HA -0.030 4.140 4.170 -0.000 0.000 0.260 24 I C 1.426 177.560 176.117 0.029 0.000 1.138 24 I CA 0.419 61.735 61.300 0.026 0.000 1.461 24 I CB -0.593 37.422 38.000 0.025 0.000 1.128 24 I HN 0.141 nan 8.210 nan 0.000 0.438 25 R N 1.526 122.045 120.500 0.032 0.000 2.638 25 R HA 0.087 4.427 4.340 -0.000 0.000 0.351 25 R C 1.085 177.403 176.300 0.031 0.000 0.871 25 R CA 1.110 57.233 56.100 0.038 0.000 1.091 25 R CB -0.405 29.921 30.300 0.043 0.000 0.900 25 R HN 0.549 nan 8.270 nan 0.000 0.405 26 G N 2.939 111.758 108.800 0.031 0.000 2.195 26 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.224 26 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.224 26 G C -0.129 174.784 174.900 0.022 0.000 0.990 26 G CA -0.306 44.810 45.100 0.026 0.000 0.639 26 G HN 0.469 nan 8.290 nan 0.000 0.514 27 K N 1.026 121.439 120.400 0.022 0.000 2.138 27 K HA 0.368 4.688 4.320 -0.000 0.000 0.251 27 K C 0.767 177.379 176.600 0.020 0.000 1.015 27 K CA -0.323 55.976 56.287 0.020 0.000 0.917 27 K CB 0.578 33.090 32.500 0.021 0.000 1.021 27 K HN 0.340 nan 8.250 nan 0.000 0.485 28 K N 0.993 121.404 120.400 0.018 0.000 2.401 28 K HA 0.005 4.325 4.320 -0.000 0.000 0.278 28 K C 1.399 178.011 176.600 0.020 0.000 1.018 28 K CA -0.286 56.012 56.287 0.018 0.000 0.981 28 K CB 0.602 33.111 32.500 0.015 0.000 0.933 28 K HN 0.186 nan 8.250 nan 0.000 0.477 29 V N 2.611 122.538 119.914 0.020 0.000 2.277 29 V HA -0.365 3.755 4.120 -0.000 0.000 0.253 29 V C 2.575 178.683 176.094 0.023 0.000 1.067 29 V CA 2.579 64.892 62.300 0.022 0.000 1.047 29 V CB -0.441 31.394 31.823 0.020 0.000 0.649 29 V HN 1.062 nan 8.190 nan 0.000 0.447 30 S N -1.061 114.652 115.700 0.022 0.000 2.365 30 S HA -0.383 4.087 4.470 -0.000 0.000 0.221 30 S C 2.074 176.691 174.600 0.029 0.000 1.037 30 S CA 2.489 60.703 58.200 0.024 0.000 1.060 30 S CB -0.578 62.634 63.200 0.020 0.000 0.974 30 S HN 0.703 nan 8.310 nan 0.000 0.427 31 Q N 0.311 120.126 119.800 0.025 0.000 2.170 31 Q HA -0.064 4.276 4.340 -0.000 0.000 0.203 31 Q C 2.332 178.354 176.000 0.036 0.000 0.976 31 Q CA 1.186 57.005 55.803 0.027 0.000 0.858 31 Q CB -0.544 28.204 28.738 0.018 0.000 0.907 31 Q HN 0.756 nan 8.270 nan 0.000 0.433 32 A N 1.067 123.906 122.820 0.032 0.000 1.873 32 A HA -0.222 4.097 4.320 -0.000 0.000 0.218 32 A C 1.950 179.559 177.584 0.043 0.000 1.193 32 A CA 1.297 53.355 52.037 0.034 0.000 0.629 32 A CB -0.799 18.218 19.000 0.028 0.000 0.826 32 A HN 0.390 nan 8.150 nan 0.000 0.447 33 L N 0.164 121.412 121.223 0.041 0.000 1.978 33 L HA -0.254 4.086 4.340 -0.000 0.000 0.218 33 L C 2.204 179.120 176.870 0.077 0.000 1.075 33 L CA 2.477 57.344 54.840 0.046 0.000 0.767 33 L CB -1.967 40.116 42.059 0.040 0.000 0.890 33 L HN 0.405 nan 8.230 nan 0.000 0.434 34 D N -0.131 120.328 120.400 0.098 0.000 2.177 34 D HA -0.250 4.390 4.640 -0.000 0.000 0.189 34 D C 2.301 178.736 176.300 0.225 0.000 1.002 34 D CA 1.547 55.650 54.000 0.170 0.000 0.845 34 D CB -0.302 40.557 40.800 0.098 0.000 0.960 34 D HN 0.329 nan 8.370 nan 0.000 0.447 35 I N 0.028 120.675 120.570 0.129 0.000 2.163 35 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 35 I C 2.319 178.505 176.117 0.115 0.000 1.085 35 I CA 0.486 61.856 61.300 0.117 0.000 1.347 35 I CB -0.252 37.786 38.000 0.063 0.000 1.044 35 I HN 0.027 nan 8.210 nan 0.000 0.408 36 L N 0.628 121.896 121.223 0.076 0.000 2.021 36 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 36 L C 2.605 179.495 176.870 0.034 0.000 1.074 36 L CA 2.161 57.029 54.840 0.046 0.000 0.760 36 L CB -1.546 40.530 42.059 0.028 0.000 0.889 36 L HN 0.236 nan 8.230 nan 0.000 0.433 37 T N -2.053 112.526 114.554 0.041 0.000 2.962 37 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 37 T C 0.669 175.195 174.700 -0.289 0.000 1.088 37 T CA 1.049 63.077 62.100 -0.120 0.000 1.127 37 T CB -0.239 68.526 68.868 -0.172 0.000 0.883 37 T HN 0.261 nan 8.240 nan 0.000 0.493 38 Y N 0.571 120.873 120.300 0.003 0.000 2.716 38 Y HA 0.346 4.896 4.550 -0.000 0.000 0.260 38 Y C 0.553 176.454 175.900 0.003 0.000 1.141 38 Y CA -0.712 57.390 58.100 0.003 0.000 1.168 38 Y CB 0.210 38.672 38.460 0.003 0.000 1.189 38 Y HN -0.089 nan 8.280 nan 0.000 0.549 39 T N 0.996 115.606 114.554 0.094 0.000 2.749 39 T HA 0.183 4.533 4.350 -0.000 0.000 0.287 39 T C 0.155 174.870 174.700 0.026 0.000 0.970 39 T CA -0.614 61.521 62.100 0.059 0.000 0.980 39 T CB 0.074 68.970 68.868 0.046 0.000 0.924 39 T HN 0.296 nan 8.240 nan 0.000 0.456 40 N N 4.588 123.303 118.700 0.026 0.000 2.968 40 N HA 0.172 4.912 4.740 -0.000 0.000 0.271 40 N C -0.605 174.909 175.510 0.006 0.000 1.174 40 N CA -0.347 52.709 53.050 0.011 0.000 1.096 40 N CB 0.281 38.777 38.487 0.015 0.000 1.403 40 N HN 0.205 nan 8.380 nan 0.000 0.522 41 K N 1.110 121.511 120.400 0.001 0.000 2.550 41 K HA 0.099 4.419 4.320 -0.000 0.000 0.252 41 K C 0.392 176.988 176.600 -0.006 0.000 0.943 41 K CA -0.754 55.532 56.287 -0.002 0.000 0.806 41 K CB 2.069 34.569 32.500 -0.000 0.000 1.289 41 K HN -0.035 nan 8.250 nan 0.000 0.435 42 K N 2.495 122.890 120.400 -0.008 0.000 2.163 42 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 42 K C 1.538 178.131 176.600 -0.012 0.000 1.048 42 K CA 2.428 58.709 56.287 -0.010 0.000 0.928 42 K CB -0.493 32.000 32.500 -0.011 0.000 0.716 42 K HN 0.702 nan 8.250 nan 0.000 0.459 43 A N 0.412 123.223 122.820 -0.014 0.000 1.908 43 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 43 A C 2.410 179.988 177.584 -0.010 0.000 1.181 43 A CA 2.528 54.554 52.037 -0.019 0.000 0.627 43 A CB -1.235 17.754 19.000 -0.018 0.000 0.818 43 A HN 0.521 nan 8.150 nan 0.000 0.445 44 A N -0.194 122.623 122.820 -0.005 0.000 1.842 44 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 44 A C 2.421 180.004 177.584 -0.002 0.000 1.206 44 A CA 2.844 54.880 52.037 -0.001 0.000 0.630 44 A CB -1.545 17.454 19.000 -0.001 0.000 0.839 44 A HN 1.354 nan 8.150 nan 0.000 0.447 45 V N 0.026 119.937 119.914 -0.006 0.000 2.363 45 V HA -0.296 3.824 4.120 -0.000 0.000 0.254 45 V C 2.215 178.317 176.094 0.014 0.000 1.074 45 V CA 2.559 64.857 62.300 -0.003 0.000 1.069 45 V CB -0.678 31.142 31.823 -0.005 0.000 0.659 45 V HN 0.520 nan 8.190 nan 0.000 0.455 46 L N -0.379 120.855 121.223 0.018 0.000 1.961 46 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 46 L C 2.753 179.655 176.870 0.054 0.000 1.072 46 L CA 2.130 56.998 54.840 0.046 0.000 0.749 46 L CB -0.762 41.300 42.059 0.005 0.000 0.889 46 L HN 0.371 nan 8.230 nan 0.000 0.432 47 V N -0.370 119.556 119.914 0.020 0.000 2.626 47 V HA -0.240 3.880 4.120 -0.000 0.000 0.252 47 V C 2.637 178.741 176.094 0.016 0.000 1.067 47 V CA 1.542 63.850 62.300 0.014 0.000 1.081 47 V CB -0.367 31.453 31.823 -0.004 0.000 0.686 47 V HN 0.384 nan 8.190 nan 0.000 0.468 48 K N 0.476 120.884 120.400 0.013 0.000 1.988 48 K HA -0.276 4.044 4.320 -0.000 0.000 0.221 48 K C 2.248 178.855 176.600 0.012 0.000 1.053 48 K CA 2.438 58.731 56.287 0.010 0.000 0.959 48 K CB -0.572 31.929 32.500 0.001 0.000 0.728 48 K HN 0.437 nan 8.250 nan 0.000 0.447 49 K N 0.265 120.675 120.400 0.017 0.000 2.189 49 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 49 K C 2.057 178.662 176.600 0.008 0.000 1.046 49 K CA 1.590 57.884 56.287 0.012 0.000 0.928 49 K CB -0.098 32.414 32.500 0.021 0.000 0.720 49 K HN 0.032 nan 8.250 nan 0.000 0.458 50 V N 0.935 120.863 119.914 0.024 0.000 2.302 50 V HA -0.206 3.914 4.120 -0.000 0.000 0.243 50 V C 2.066 178.162 176.094 0.003 0.000 1.036 50 V CA 1.256 63.566 62.300 0.015 0.000 1.020 50 V CB -0.318 31.526 31.823 0.035 0.000 0.657 50 V HN 0.304 nan 8.190 nan 0.000 0.453 51 L N 0.638 121.864 121.223 0.005 0.000 2.089 51 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 51 L C 2.225 179.098 176.870 0.005 0.000 1.079 51 L CA 2.092 56.935 54.840 0.006 0.000 0.758 51 L CB -0.909 41.156 42.059 0.010 0.000 0.891 51 L HN 0.422 nan 8.230 nan 0.000 0.433 52 E N -1.092 119.110 120.200 0.003 0.000 2.106 52 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 52 E C 2.248 178.846 176.600 -0.004 0.000 0.984 52 E CA 1.180 57.581 56.400 0.001 0.000 0.806 52 E CB -0.164 29.535 29.700 -0.002 0.000 0.750 52 E HN 0.635 nan 8.360 nan 0.000 0.458 53 S N 0.483 116.177 115.700 -0.010 0.000 2.368 53 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 53 S C 2.037 176.632 174.600 -0.008 0.000 1.030 53 S CA 1.158 59.347 58.200 -0.018 0.000 0.999 53 S CB -0.105 63.077 63.200 -0.030 0.000 0.844 53 S HN 0.313 nan 8.310 nan 0.000 0.459 54 A N 2.266 125.084 122.820 -0.002 0.000 1.828 54 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 54 A C 2.098 179.690 177.584 0.013 0.000 1.203 54 A CA 1.672 53.712 52.037 0.005 0.000 0.614 54 A CB -1.198 17.806 19.000 0.007 0.000 0.844 54 A HN 0.617 nan 8.150 nan 0.000 0.445 55 I N -0.057 120.521 120.570 0.014 0.000 2.182 55 I HA -0.420 3.750 4.170 -0.000 0.000 0.248 55 I C 2.877 179.008 176.117 0.024 0.000 1.073 55 I CA 1.542 62.853 61.300 0.018 0.000 1.335 55 I CB -0.705 37.304 38.000 0.016 0.000 1.031 55 I HN 0.433 nan 8.210 nan 0.000 0.420 56 A N 1.115 123.947 122.820 0.020 0.000 1.832 56 A HA -0.246 4.074 4.320 -0.000 0.000 0.214 56 A C 2.043 179.658 177.584 0.052 0.000 1.200 56 A CA 2.212 54.267 52.037 0.029 0.000 0.610 56 A CB -1.224 17.779 19.000 0.005 0.000 0.842 56 A HN 0.501 nan 8.150 nan 0.000 0.444 57 N N 0.047 118.767 118.700 0.033 0.000 2.111 57 N HA -0.281 4.459 4.740 -0.000 0.000 0.197 57 N C 1.848 177.394 175.510 0.060 0.000 1.011 57 N CA 1.405 54.484 53.050 0.047 0.000 0.880 57 N CB -0.263 38.238 38.487 0.024 0.000 1.031 57 N HN 0.552 nan 8.380 nan 0.000 0.444 58 A N 0.815 123.661 122.820 0.043 0.000 1.930 58 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 58 A C 2.081 179.688 177.584 0.038 0.000 1.175 58 A CA 1.341 53.399 52.037 0.035 0.000 0.627 58 A CB -0.406 18.610 19.000 0.027 0.000 0.815 58 A HN 0.453 nan 8.150 nan 0.000 0.443 59 E N -1.211 119.018 120.200 0.049 0.000 2.028 59 E HA -0.243 4.107 4.350 -0.000 0.000 0.190 59 E C 2.008 178.640 176.600 0.053 0.000 0.984 59 E CA 1.030 57.458 56.400 0.045 0.000 0.800 59 E CB -0.426 29.305 29.700 0.052 0.000 0.758 59 E HN 0.727 nan 8.360 nan 0.000 0.448 60 H N 0.150 119.220 119.070 -0.000 0.000 2.502 60 H HA 0.104 4.660 4.556 -0.000 0.000 0.283 60 H C 0.789 176.117 175.328 -0.001 0.000 1.015 60 H CA 1.292 57.340 56.048 -0.001 0.000 1.298 60 H CB 0.304 30.065 29.762 -0.002 0.000 1.411 60 H HN 0.274 nan 8.280 nan 0.000 0.556 61 N N -0.532 118.239 118.700 0.118 0.000 2.273 61 N HA 0.027 4.767 4.740 -0.000 0.000 0.192 61 N C -0.379 175.140 175.510 0.015 0.000 1.132 61 N CA -0.250 52.846 53.050 0.077 0.000 0.887 61 N CB 1.119 39.673 38.487 0.112 0.000 1.048 61 N HN 0.188 nan 8.380 nan 0.000 0.490 62 D N -1.469 118.938 120.400 0.011 0.000 2.846 62 D HA 0.188 4.828 4.640 -0.000 0.000 0.273 62 D C 1.234 177.529 176.300 -0.007 0.000 1.145 62 D CA -0.490 53.511 54.000 0.002 0.000 1.091 62 D CB -0.093 40.714 40.800 0.013 0.000 1.364 62 D HN -0.022 nan 8.370 nan 0.000 0.613 63 G N 0.458 109.256 108.800 -0.003 0.000 2.766 63 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.222 63 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.222 63 G C 0.681 175.577 174.900 -0.005 0.000 1.225 63 G CA 3.432 48.530 45.100 -0.005 0.000 0.784 63 G HN 1.178 nan 8.290 nan 0.000 0.631 64 A N -1.746 121.076 122.820 0.003 0.000 5.629 64 A HA 0.228 4.548 4.320 -0.000 0.000 0.218 64 A C 0.468 178.056 177.584 0.007 0.000 2.464 64 A CA 1.101 53.142 52.037 0.007 0.000 0.700 64 A CB -1.422 17.579 19.000 0.000 0.000 0.804 64 A HN 2.038 nan 8.150 nan 0.000 0.319 65 D N -1.850 118.554 120.400 0.007 0.000 3.241 65 D HA -0.114 4.526 4.640 -0.000 0.000 0.248 65 D C 0.695 177.002 176.300 0.010 0.000 1.093 65 D CA 1.144 55.148 54.000 0.007 0.000 0.940 65 D CB -1.077 39.726 40.800 0.005 0.000 0.980 65 D HN 2.039 nan 8.370 nan 0.000 0.421 66 I N -1.399 119.179 120.570 0.013 0.000 2.800 66 I HA -0.154 4.016 4.170 -0.000 0.000 0.266 66 I C 1.390 177.516 176.117 0.014 0.000 1.249 66 I CA 1.169 62.478 61.300 0.015 0.000 1.458 66 I CB -0.449 37.561 38.000 0.017 0.000 1.093 66 I HN 0.152 nan 8.210 nan 0.000 0.466 67 D N 2.370 122.777 120.400 0.012 0.000 2.078 67 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 67 D C 0.374 176.681 176.300 0.011 0.000 0.990 67 D CA 1.806 55.813 54.000 0.011 0.000 0.827 67 D CB -0.226 40.579 40.800 0.009 0.000 0.975 67 D HN 0.621 nan 8.370 nan 0.000 0.451 68 D N 1.140 121.546 120.400 0.010 0.000 2.468 68 D HA 0.300 4.940 4.640 -0.000 0.000 0.218 68 D C -0.299 176.008 176.300 0.012 0.000 1.155 68 D CA -0.289 53.717 54.000 0.010 0.000 0.924 68 D CB 1.243 42.048 40.800 0.008 0.000 1.029 68 D HN -0.040 nan 8.370 nan 0.000 0.515 69 L N 1.887 123.119 121.223 0.014 0.000 2.580 69 L HA 0.303 4.643 4.340 -0.000 0.000 0.266 69 L C -1.466 175.415 176.870 0.018 0.000 0.955 69 L CA -0.535 54.315 54.840 0.016 0.000 0.886 69 L CB 1.948 44.017 42.059 0.017 0.000 1.263 69 L HN 0.067 nan 8.230 nan 0.000 0.406 70 K N 2.658 123.069 120.400 0.019 0.000 2.316 70 K HA 0.632 4.952 4.320 -0.000 0.000 0.251 70 K C -0.666 175.950 176.600 0.026 0.000 0.934 70 K CA -0.692 55.608 56.287 0.021 0.000 0.802 70 K CB 2.355 34.867 32.500 0.020 0.000 1.171 70 K HN 0.257 nan 8.250 nan 0.000 0.426 71 V N 3.251 123.181 119.914 0.027 0.000 2.359 71 V HA 0.009 4.129 4.120 -0.000 0.000 0.248 71 V C 0.854 176.972 176.094 0.039 0.000 1.091 71 V CA 0.851 63.171 62.300 0.033 0.000 1.103 71 V CB -0.706 31.136 31.823 0.031 0.000 1.176 71 V HN 0.973 nan 8.190 nan 0.000 0.488 72 T N 2.702 117.282 114.554 0.042 0.000 3.014 72 T HA 0.179 4.529 4.350 -0.000 0.000 0.263 72 T C 0.720 175.455 174.700 0.059 0.000 1.078 72 T CA 0.328 62.453 62.100 0.042 0.000 1.135 72 T CB 0.080 68.970 68.868 0.036 0.000 0.895 72 T HN 0.489 nan 8.240 nan 0.000 0.480 73 K N 0.565 121.015 120.400 0.082 0.000 2.601 73 K HA 0.666 4.986 4.320 -0.000 0.000 0.249 73 K C -1.984 174.725 176.600 0.182 0.000 0.966 73 K CA -1.167 55.203 56.287 0.138 0.000 0.827 73 K CB 1.530 34.123 32.500 0.154 0.000 1.178 73 K HN 0.358 nan 8.250 nan 0.000 0.437 74 I N 5.154 125.845 120.570 0.202 0.000 2.569 74 I HA 0.782 4.952 4.170 -0.000 0.000 0.290 74 I C -1.893 174.385 176.117 0.269 0.000 1.088 74 I CA -0.612 60.778 61.300 0.150 0.000 1.047 74 I CB 1.032 39.071 38.000 0.065 0.000 1.237 74 I HN 0.508 nan 8.210 nan 0.000 0.421 75 F N 6.388 126.346 119.950 0.012 0.000 2.703 75 F HA 0.745 5.271 4.527 -0.000 0.000 0.308 75 F C -1.925 173.882 175.800 0.012 0.000 1.126 75 F CA -1.287 56.719 58.000 0.010 0.000 0.959 75 F CB 1.045 40.051 39.000 0.010 0.000 1.297 75 F HN 0.376 nan 8.300 nan 0.000 0.441 76 V N 1.941 121.900 119.914 0.076 0.000 2.569 76 V HA 0.622 4.742 4.120 -0.000 0.000 0.301 76 V C -1.612 174.527 176.094 0.075 0.000 1.044 76 V CA -0.135 62.150 62.300 -0.025 0.000 0.874 76 V CB 1.443 33.229 31.823 -0.062 0.000 1.002 76 V HN 0.878 nan 8.190 nan 0.000 0.424 77 D N 4.131 124.590 120.400 0.098 0.000 2.277 77 D HA 0.389 5.029 4.640 -0.000 0.000 0.250 77 D C -0.091 176.207 176.300 -0.003 0.000 1.032 77 D CA -0.170 53.895 54.000 0.109 0.000 0.947 77 D CB 1.730 42.649 40.800 0.198 0.000 1.159 77 D HN 0.877 nan 8.370 nan 0.000 0.460 78 E N -0.164 120.020 120.200 -0.027 0.000 2.301 78 E HA 0.563 4.913 4.350 -0.000 0.000 0.275 78 E C 0.176 176.655 176.600 -0.202 0.000 1.030 78 E CA -0.978 55.355 56.400 -0.112 0.000 0.852 78 E CB 1.127 30.791 29.700 -0.060 0.000 1.060 78 E HN 0.338 nan 8.360 nan 0.000 0.401 79 G N 2.157 110.734 108.800 -0.371 0.000 2.613 79 G HA2 0.445 4.405 3.960 -0.000 0.000 0.303 79 G HA3 0.445 4.405 3.960 -0.000 0.000 0.303 79 G C -2.228 172.592 174.900 -0.133 0.000 1.312 79 G CA -1.463 43.365 45.100 -0.453 0.000 1.036 79 G HN 0.553 nan 8.290 nan 0.000 0.513 80 P HA 0.220 nan 4.420 nan 0.000 0.272 80 P C -0.579 176.736 177.300 0.026 0.000 1.254 80 P CA -0.045 63.085 63.100 0.050 0.000 0.795 80 P CB 1.055 32.833 31.700 0.131 0.000 1.022 81 S N -0.001 115.712 115.700 0.022 0.000 2.538 81 S HA 0.460 4.930 4.470 -0.000 0.000 0.288 81 S C 0.007 174.613 174.600 0.011 0.000 1.108 81 S CA -0.609 57.596 58.200 0.008 0.000 0.971 81 S CB 0.943 64.141 63.200 -0.003 0.000 1.041 81 S HN 0.343 nan 8.310 nan 0.000 0.483 82 M N 3.257 122.860 119.600 0.006 0.000 2.185 82 M HA 0.294 4.774 4.480 -0.000 0.000 0.357 82 M C -0.193 176.107 176.300 0.000 0.000 1.260 82 M CA 0.256 55.557 55.300 0.002 0.000 1.124 82 M CB 0.437 33.037 32.600 -0.000 0.000 1.600 82 M HN 0.272 nan 8.290 nan 0.000 0.467 83 K N 4.113 124.513 120.400 0.001 0.000 2.425 83 K HA 0.533 4.853 4.320 -0.000 0.000 0.259 83 K C -0.612 175.987 176.600 -0.001 0.000 0.978 83 K CA -0.938 55.349 56.287 0.000 0.000 0.883 83 K CB 1.587 34.088 32.500 0.002 0.000 1.110 83 K HN 0.502 nan 8.250 nan 0.000 0.436 84 R N 1.490 121.989 120.500 -0.002 0.000 3.024 84 R HA 0.598 4.938 4.340 -0.000 0.000 0.224 84 R C 0.212 176.511 176.300 -0.002 0.000 1.490 84 R CA -1.013 55.086 56.100 -0.002 0.000 1.057 84 R CB 0.472 30.771 30.300 -0.002 0.000 1.723 84 R HN 0.529 nan 8.270 nan 0.000 0.520 85 I N 1.298 121.867 120.570 -0.002 0.000 2.499 85 I HA 0.304 4.474 4.170 -0.000 0.000 0.288 85 I C -0.730 175.386 176.117 -0.002 0.000 1.048 85 I CA -0.989 60.310 61.300 -0.001 0.000 1.062 85 I CB 2.079 40.078 38.000 -0.001 0.000 1.238 85 I HN 0.265 nan 8.210 nan 0.000 0.426 86 M N 9.687 129.286 119.600 -0.002 0.000 2.069 86 M HA 0.433 4.913 4.480 -0.000 0.000 0.349 86 M C -2.527 173.772 176.300 -0.001 0.000 1.194 86 M CA -1.829 53.470 55.300 -0.002 0.000 1.081 86 M CB 0.706 33.305 32.600 -0.002 0.000 1.500 86 M HN 0.083 nan 8.290 nan 0.000 0.438 87 P HA 0.269 nan 4.420 nan 0.000 0.267 87 P C -1.164 176.136 177.300 -0.001 0.000 1.209 87 P CA -0.081 63.018 63.100 -0.001 0.000 0.763 87 P CB 0.642 32.341 31.700 -0.001 0.000 0.816 88 R N 2.422 122.922 120.500 -0.001 0.000 2.930 88 R HA 0.764 5.104 4.340 -0.000 0.000 0.257 88 R C -0.412 175.887 176.300 -0.001 0.000 1.107 88 R CA -0.980 55.119 56.100 -0.001 0.000 0.999 88 R CB 1.168 31.468 30.300 -0.001 0.000 1.209 88 R HN 0.478 nan 8.270 nan 0.000 0.486 89 A N 1.356 124.175 122.820 -0.001 0.000 2.536 89 A HA 0.107 4.427 4.320 -0.000 0.000 0.234 89 A C -0.236 177.347 177.584 -0.001 0.000 1.076 89 A CA 0.745 52.782 52.037 -0.001 0.000 0.769 89 A CB -0.157 18.842 19.000 -0.001 0.000 1.020 89 A HN 0.839 nan 8.150 nan 0.000 0.508 90 K N -0.333 120.067 120.400 -0.001 0.000 3.104 90 K HA -0.299 4.021 4.320 -0.000 0.000 0.285 90 K C 1.055 177.654 176.600 -0.000 0.000 1.136 90 K CA 1.249 57.536 56.287 -0.000 0.000 0.842 90 K CB -1.864 30.636 32.500 -0.000 0.000 1.217 90 K HN 2.295 nan 8.250 nan 0.000 0.467 91 G N -0.080 108.720 108.800 -0.001 0.000 2.213 91 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.236 91 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.236 91 G C 0.057 174.956 174.900 -0.000 0.000 0.991 91 G CA 0.254 45.354 45.100 -0.000 0.000 0.629 91 G HN 0.309 nan 8.290 nan 0.000 0.517 92 R N 0.862 121.361 120.500 -0.001 0.000 2.679 92 R HA 0.530 4.870 4.340 -0.000 0.000 0.268 92 R C 0.450 176.750 176.300 -0.001 0.000 1.044 92 R CA 0.858 56.957 56.100 -0.001 0.000 1.105 92 R CB 0.656 30.956 30.300 -0.001 0.000 0.989 92 R HN 0.734 nan 8.270 nan 0.000 0.447 93 A N 2.758 125.578 122.820 -0.001 0.000 2.319 93 A HA 0.386 4.706 4.320 -0.000 0.000 0.310 93 A C -1.094 176.490 177.584 -0.001 0.000 1.152 93 A CA -0.874 51.163 52.037 -0.001 0.000 0.783 93 A CB 0.970 19.969 19.000 -0.001 0.000 1.184 93 A HN 0.596 nan 8.150 nan 0.000 0.474 94 D N 0.288 120.688 120.400 -0.001 0.000 2.440 94 D HA 0.488 5.127 4.640 -0.000 0.000 0.258 94 D C 1.130 177.429 176.300 -0.001 0.000 1.092 94 D CA -0.476 53.523 54.000 -0.001 0.000 1.016 94 D CB 1.466 42.265 40.800 -0.001 0.000 1.141 94 D HN 0.539 nan 8.370 nan 0.000 0.552 95 R N 0.456 120.956 120.500 -0.001 0.000 2.062 95 R HA 0.210 4.550 4.340 -0.000 0.000 0.218 95 R C 0.107 176.406 176.300 -0.002 0.000 1.161 95 R CA 0.565 56.664 56.100 -0.001 0.000 0.994 95 R CB -0.422 29.877 30.300 -0.001 0.000 0.888 95 R HN 0.676 nan 8.270 nan 0.000 0.442 96 I N 0.456 121.025 120.570 -0.003 0.000 8.460 96 I HA -0.188 3.982 4.170 -0.000 0.000 0.126 96 I C -1.677 174.437 176.117 -0.004 0.000 1.782 96 I CA 0.092 61.390 61.300 -0.004 0.000 2.151 96 I CB -0.109 37.889 38.000 -0.004 0.000 3.701 96 I HN -0.004 nan 8.210 nan 0.000 0.203 97 L N 7.291 128.511 121.223 -0.005 0.000 2.272 97 L HA 0.494 4.834 4.340 -0.000 0.000 0.289 97 L C 0.495 177.360 176.870 -0.008 0.000 1.032 97 L CA -0.246 54.591 54.840 -0.006 0.000 0.810 97 L CB 1.178 43.233 42.059 -0.007 0.000 1.205 97 L HN 0.657 nan 8.230 nan 0.000 0.422 98 K N 4.578 124.973 120.400 -0.007 0.000 2.285 98 K HA 0.397 4.717 4.320 -0.000 0.000 0.286 98 K C -0.095 176.497 176.600 -0.012 0.000 1.072 98 K CA -0.432 55.850 56.287 -0.009 0.000 0.913 98 K CB 1.328 33.824 32.500 -0.006 0.000 1.067 98 K HN 0.473 nan 8.250 nan 0.000 0.479 99 R N 0.912 121.400 120.500 -0.020 0.000 2.573 99 R HA 0.350 4.690 4.340 -0.000 0.000 0.272 99 R C 0.159 176.432 176.300 -0.045 0.000 1.009 99 R CA -0.566 55.514 56.100 -0.032 0.000 1.059 99 R CB 1.539 31.817 30.300 -0.037 0.000 1.112 99 R HN 0.667 nan 8.270 nan 0.000 0.517 100 T N -2.237 112.275 114.554 -0.070 0.000 2.896 100 T HA 0.598 4.948 4.350 -0.000 0.000 0.297 100 T C -0.480 174.096 174.700 -0.208 0.000 1.108 100 T CA -0.843 61.194 62.100 -0.104 0.000 1.004 100 T CB 1.920 70.760 68.868 -0.046 0.000 1.159 100 T HN 0.429 nan 8.240 nan 0.000 0.499 101 S N 0.443 115.991 115.700 -0.254 0.000 2.634 101 S HA 0.625 5.095 4.470 -0.000 0.000 0.296 101 S C -1.331 173.041 174.600 -0.380 0.000 1.104 101 S CA -0.989 57.032 58.200 -0.298 0.000 0.920 101 S CB 0.951 64.042 63.200 -0.182 0.000 1.111 101 S HN 0.799 nan 8.310 nan 0.000 0.493 102 H N 1.002 119.988 119.070 -0.140 0.000 2.718 102 H HA 0.445 5.001 4.556 -0.000 0.000 0.295 102 H C -0.876 174.346 175.328 -0.176 0.000 1.051 102 H CA -0.676 55.275 56.048 -0.161 0.000 1.260 102 H CB 0.264 29.938 29.762 -0.147 0.000 1.403 102 H HN 0.327 nan 8.280 nan 0.000 0.488 103 I N 2.839 123.373 120.570 -0.060 0.000 2.416 103 I HA 0.065 4.235 4.170 -0.000 0.000 0.288 103 I C 0.644 176.637 176.117 -0.206 0.000 1.051 103 I CA 0.499 61.723 61.300 -0.128 0.000 1.375 103 I CB 0.812 38.764 38.000 -0.081 0.000 1.407 103 I HN 0.389 nan 8.210 nan 0.000 0.516 104 T N 5.674 119.972 114.554 -0.426 0.000 2.824 104 T HA 0.625 4.975 4.350 -0.000 0.000 0.282 104 T C -0.580 173.899 174.700 -0.368 0.000 0.993 104 T CA -0.546 61.227 62.100 -0.544 0.000 0.967 104 T CB 1.596 69.761 68.868 -1.173 0.000 0.960 104 T HN 0.165 nan 8.240 nan 0.000 0.441 105 V N 3.621 123.433 119.914 -0.169 0.000 2.588 105 V HA 0.593 4.713 4.120 -0.000 0.000 0.304 105 V C -0.672 175.420 176.094 -0.003 0.000 1.042 105 V CA -0.682 61.584 62.300 -0.057 0.000 0.877 105 V CB 2.068 33.873 31.823 -0.029 0.000 0.996 105 V HN 0.736 nan 8.190 nan 0.000 0.425 106 V N 5.587 125.528 119.914 0.046 0.000 2.443 106 V HA 0.488 4.608 4.120 -0.000 0.000 0.293 106 V C -0.469 175.655 176.094 0.050 0.000 1.021 106 V CA -0.594 61.744 62.300 0.063 0.000 0.848 106 V CB 1.987 33.875 31.823 0.109 0.000 0.998 106 V HN 0.555 nan 8.190 nan 0.000 0.424 107 V N 5.080 125.016 119.914 0.037 0.000 2.378 107 V HA 0.734 4.854 4.120 -0.000 0.000 0.288 107 V C 0.212 176.323 176.094 0.028 0.000 1.016 107 V CA 0.146 62.465 62.300 0.031 0.000 0.840 107 V CB 1.904 33.741 31.823 0.025 0.000 0.994 107 V HN 1.056 nan 8.190 nan 0.000 0.431 108 S N 2.689 118.406 115.700 0.027 0.000 2.851 108 S HA 0.581 5.051 4.470 -0.000 0.000 0.317 108 S C -0.035 174.576 174.600 0.019 0.000 1.144 108 S CA 0.021 58.234 58.200 0.023 0.000 0.862 108 S CB 2.093 65.307 63.200 0.023 0.000 1.259 108 S HN 0.718 nan 8.310 nan 0.000 0.564 109 D N -1.326 119.084 120.400 0.016 0.000 2.469 109 D HA 0.332 4.972 4.640 -0.000 0.000 0.213 109 D C 0.428 176.736 176.300 0.012 0.000 1.135 109 D CA -0.379 53.629 54.000 0.014 0.000 0.834 109 D CB 0.368 41.175 40.800 0.011 0.000 1.009 109 D HN 0.448 nan 8.370 nan 0.000 0.507 110 R N 0.000 120.508 120.500 0.013 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.107 56.100 0.011 0.000 0.921 110 R CB 0.000 30.306 30.300 0.009 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535