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 3i20_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 0.487 120.699 120.200 0.020 0.000 2.079 2 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 2 E C -0.113 176.504 176.600 0.027 0.000 0.961 2 E CA 1.055 57.470 56.400 0.026 0.000 0.823 2 E CB 0.364 30.082 29.700 0.030 0.000 0.789 2 E HN 0.909 nan 8.360 nan 0.000 0.459 3 T N 1.749 116.318 114.554 0.025 0.000 0.788 3 T HA -0.187 4.163 4.350 -0.000 0.000 0.746 3 T C -0.172 174.541 174.700 0.023 0.000 0.988 3 T CA 0.482 62.596 62.100 0.024 0.000 3.940 3 T CB -1.335 67.547 68.868 0.023 0.000 2.225 3 T HN 0.327 nan 8.240 nan 0.000 0.384 4 I N 1.890 122.472 120.570 0.019 0.000 3.108 4 I HA 0.958 5.128 4.170 -0.000 0.000 0.312 4 I C -0.343 175.772 176.117 -0.004 0.000 1.095 4 I CA -1.139 60.167 61.300 0.011 0.000 1.000 4 I CB 1.951 39.961 38.000 0.016 0.000 1.229 4 I HN 1.016 nan 8.210 nan 0.000 0.454 5 A N 2.888 125.696 122.820 -0.020 0.000 2.515 5 A HA 0.867 5.187 4.320 -0.000 0.000 0.296 5 A C -1.438 176.117 177.584 -0.049 0.000 1.094 5 A CA -0.720 51.301 52.037 -0.027 0.000 0.718 5 A CB 1.837 20.827 19.000 -0.017 0.000 1.307 5 A HN 0.877 nan 8.150 nan 0.000 0.408 6 K N 0.876 121.253 120.400 -0.039 0.000 2.569 6 K HA 0.481 4.801 4.320 -0.000 0.000 0.259 6 K C -1.723 174.892 176.600 0.026 0.000 0.932 6 K CA -0.839 55.422 56.287 -0.044 0.000 0.833 6 K CB 1.459 33.898 32.500 -0.103 0.000 1.340 6 K HN 0.707 nan 8.250 nan 0.000 0.429 7 H N 2.931 121.959 119.070 -0.069 0.000 2.581 7 H HA 0.393 4.949 4.556 -0.000 0.000 0.308 7 H C -1.009 174.312 175.328 -0.012 0.000 1.040 7 H CA -0.742 55.288 56.048 -0.031 0.000 1.231 7 H CB 0.777 30.532 29.762 -0.012 0.000 1.396 7 H HN 0.578 nan 8.280 nan 0.000 0.467 8 R N 3.038 123.730 120.500 0.321 0.000 2.500 8 R HA 0.210 4.550 4.340 -0.000 0.000 0.277 8 R C 0.071 176.577 176.300 0.342 0.000 1.026 8 R CA -0.763 55.378 56.100 0.069 0.000 1.058 8 R CB 0.728 30.825 30.300 -0.340 0.000 1.078 8 R HN 0.829 nan 8.270 nan 0.000 0.509 9 H N -1.491 117.863 119.070 0.473 0.000 2.820 9 H HA -0.182 4.374 4.556 -0.000 0.000 0.295 9 H C -0.230 175.165 175.328 0.112 0.000 1.187 9 H CA 0.491 56.683 56.048 0.240 0.000 1.144 9 H CB -1.569 28.307 29.762 0.190 0.000 1.354 9 H HN 0.777 nan 8.280 nan 0.000 0.395 10 A N 0.994 123.800 122.820 -0.023 0.000 2.498 10 A HA 0.232 4.551 4.320 -0.000 0.000 0.239 10 A C 1.142 178.677 177.584 -0.081 0.000 1.068 10 A CA 0.039 51.901 52.037 -0.291 0.000 0.766 10 A CB 0.177 18.772 19.000 -0.675 0.000 1.003 10 A HN 0.434 nan 8.150 nan 0.000 0.497 11 R N 1.621 122.107 120.500 -0.024 0.000 4.141 11 R HA 0.258 4.598 4.340 -0.000 0.000 0.281 11 R C 0.309 176.595 176.300 -0.024 0.000 1.608 11 R CA 0.242 56.340 56.100 -0.003 0.000 1.426 11 R CB 0.174 30.492 30.300 0.029 0.000 1.432 11 R HN 0.713 nan 8.270 nan 0.000 0.708 12 S N -1.509 114.159 115.700 -0.054 0.000 2.837 12 S HA 0.324 4.794 4.470 -0.000 0.000 0.314 12 S C 1.217 175.786 174.600 -0.053 0.000 1.098 12 S CA -0.311 57.862 58.200 -0.046 0.000 0.903 12 S CB 1.126 64.298 63.200 -0.047 0.000 1.310 12 S HN 0.259 nan 8.310 nan 0.000 0.581 13 S N 0.789 116.462 115.700 -0.045 0.000 2.355 13 S HA 0.540 5.010 4.470 -0.000 0.000 0.216 13 S C 1.327 175.894 174.600 -0.055 0.000 1.037 13 S CA 0.987 59.162 58.200 -0.043 0.000 0.955 13 S CB -0.647 62.536 63.200 -0.029 0.000 0.877 13 S HN 1.880 nan 8.310 nan 0.000 0.488 14 A N 0.582 123.373 122.820 -0.049 0.000 3.569 14 A HA -0.130 4.189 4.320 -0.000 0.000 0.196 14 A C 1.657 179.226 177.584 -0.025 0.000 1.297 14 A CA 0.796 52.807 52.037 -0.044 0.000 1.172 14 A CB -1.740 17.234 19.000 -0.044 0.000 0.811 14 A HN 0.364 nan 8.150 nan 0.000 0.390 15 Q N 0.529 120.317 119.800 -0.019 0.000 2.096 15 Q HA -0.295 4.045 4.340 -0.000 0.000 0.208 15 Q C 1.821 177.815 176.000 -0.010 0.000 0.993 15 Q CA 2.645 58.441 55.803 -0.011 0.000 0.862 15 Q CB -0.218 28.514 28.738 -0.010 0.000 0.915 15 Q HN 0.773 nan 8.270 nan 0.000 0.416 16 K N -0.634 119.757 120.400 -0.014 0.000 2.062 16 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 16 K C 2.098 178.690 176.600 -0.013 0.000 1.051 16 K CA 1.302 57.582 56.287 -0.012 0.000 0.941 16 K CB -0.041 32.450 32.500 -0.015 0.000 0.719 16 K HN 0.035 nan 8.250 nan 0.000 0.440 17 V N 1.967 121.868 119.914 -0.022 0.000 2.214 17 V HA -0.244 3.876 4.120 -0.000 0.000 0.244 17 V C 0.669 176.756 176.094 -0.011 0.000 1.045 17 V CA 1.463 63.748 62.300 -0.025 0.000 0.993 17 V CB -0.551 31.245 31.823 -0.044 0.000 0.633 17 V HN 0.349 nan 8.190 nan 0.000 0.449 18 R N 0.701 121.198 120.500 -0.005 0.000 2.586 18 R HA 0.212 4.552 4.340 -0.000 0.000 0.346 18 R C 0.105 176.410 176.300 0.009 0.000 1.044 18 R CA 0.251 56.357 56.100 0.010 0.000 1.004 18 R CB -0.068 30.243 30.300 0.018 0.000 0.968 18 R HN 0.359 nan 8.270 nan 0.000 0.438 19 L N 1.741 122.970 121.223 0.010 0.000 1.230 19 L HA -0.148 4.192 4.340 -0.000 0.000 0.076 19 L C 0.982 177.858 176.870 0.011 0.000 1.446 19 L CA 0.697 55.542 54.840 0.009 0.000 1.170 19 L CB -0.325 41.737 42.059 0.004 0.000 2.400 19 L HN 0.297 nan 8.230 nan 0.000 0.455 20 V N 0.666 120.585 119.914 0.008 0.000 2.488 20 V HA 0.029 4.149 4.120 -0.000 0.000 0.246 20 V C 2.514 178.616 176.094 0.014 0.000 1.046 20 V CA 1.622 63.928 62.300 0.011 0.000 1.053 20 V CB -0.674 31.153 31.823 0.007 0.000 0.679 20 V HN 0.468 nan 8.190 nan 0.000 0.458 21 A N -0.025 122.801 122.820 0.011 0.000 2.070 21 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 21 A C 1.686 179.286 177.584 0.027 0.000 1.159 21 A CA 1.878 53.925 52.037 0.017 0.000 0.656 21 A CB -0.437 18.573 19.000 0.017 0.000 0.800 21 A HN 0.542 nan 8.150 nan 0.000 0.453 22 D N -0.854 119.561 120.400 0.025 0.000 2.339 22 D HA 0.152 4.792 4.640 -0.000 0.000 0.217 22 D C 1.316 177.630 176.300 0.022 0.000 1.050 22 D CA 0.262 54.278 54.000 0.026 0.000 0.856 22 D CB 0.168 40.981 40.800 0.022 0.000 0.922 22 D HN 0.438 nan 8.370 nan 0.000 0.518 23 L N -0.145 121.091 121.223 0.022 0.000 2.477 23 L HA 0.080 4.420 4.340 -0.000 0.000 0.220 23 L C 1.514 178.398 176.870 0.023 0.000 1.106 23 L CA 0.239 55.092 54.840 0.022 0.000 0.851 23 L CB 0.457 42.530 42.059 0.024 0.000 0.994 23 L HN -0.011 nan 8.230 nan 0.000 0.462 24 I N -1.073 119.511 120.570 0.025 0.000 3.445 24 I HA 0.053 4.223 4.170 -0.000 0.000 0.288 24 I C 1.316 177.450 176.117 0.028 0.000 1.198 24 I CA 0.202 61.517 61.300 0.026 0.000 1.417 24 I CB -0.335 37.680 38.000 0.025 0.000 1.205 24 I HN 0.108 nan 8.210 nan 0.000 0.448 25 R N 1.549 122.069 120.500 0.032 0.000 2.504 25 R HA -0.019 4.321 4.340 -0.000 0.000 0.302 25 R C 1.163 177.482 176.300 0.031 0.000 0.893 25 R CA 1.261 57.383 56.100 0.038 0.000 1.138 25 R CB -0.224 30.101 30.300 0.042 0.000 0.880 25 R HN 0.569 nan 8.270 nan 0.000 0.415 26 G N 2.926 111.746 108.800 0.032 0.000 2.162 26 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 26 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 26 G C -0.099 174.814 174.900 0.022 0.000 0.976 26 G CA 0.286 45.402 45.100 0.026 0.000 0.655 26 G HN 0.522 nan 8.290 nan 0.000 0.533 27 K N 0.444 120.857 120.400 0.022 0.000 2.090 27 K HA 0.359 4.679 4.320 -0.000 0.000 0.250 27 K C 0.696 177.307 176.600 0.018 0.000 1.004 27 K CA -0.545 55.753 56.287 0.018 0.000 0.919 27 K CB 0.659 33.170 32.500 0.018 0.000 1.045 27 K HN 0.241 nan 8.250 nan 0.000 0.471 28 K N 1.328 121.737 120.400 0.016 0.000 2.412 28 K HA 0.004 4.324 4.320 -0.000 0.000 0.284 28 K C 1.369 177.980 176.600 0.018 0.000 1.046 28 K CA -0.193 56.103 56.287 0.016 0.000 0.999 28 K CB 0.531 33.039 32.500 0.013 0.000 0.941 28 K HN 0.241 nan 8.250 nan 0.000 0.474 29 V N 2.861 122.786 119.914 0.019 0.000 2.265 29 V HA -0.415 3.705 4.120 -0.000 0.000 0.259 29 V C 2.588 178.695 176.094 0.022 0.000 1.084 29 V CA 2.618 64.930 62.300 0.020 0.000 1.076 29 V CB -0.575 31.260 31.823 0.019 0.000 0.680 29 V HN 1.067 nan 8.190 nan 0.000 0.452 30 S N -1.230 114.482 115.700 0.020 0.000 2.377 30 S HA -0.401 4.069 4.470 -0.000 0.000 0.224 30 S C 2.042 176.657 174.600 0.026 0.000 1.042 30 S CA 2.571 60.784 58.200 0.022 0.000 1.086 30 S CB -0.597 62.613 63.200 0.018 0.000 0.995 30 S HN 0.707 nan 8.310 nan 0.000 0.428 31 Q N 0.528 120.341 119.800 0.021 0.000 2.084 31 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 31 Q C 2.493 178.511 176.000 0.030 0.000 0.978 31 Q CA 1.400 57.215 55.803 0.021 0.000 0.844 31 Q CB -0.641 28.104 28.738 0.012 0.000 0.898 31 Q HN 0.762 nan 8.270 nan 0.000 0.426 32 A N 1.157 123.994 122.820 0.029 0.000 1.869 32 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 32 A C 1.969 179.579 177.584 0.043 0.000 1.203 32 A CA 1.541 53.597 52.037 0.032 0.000 0.638 32 A CB -0.931 18.085 19.000 0.027 0.000 0.831 32 A HN 0.399 nan 8.150 nan 0.000 0.450 33 L N -0.012 121.236 121.223 0.043 0.000 2.021 33 L HA -0.239 4.101 4.340 -0.000 0.000 0.215 33 L C 2.178 179.100 176.870 0.086 0.000 1.074 33 L CA 2.379 57.249 54.840 0.051 0.000 0.760 33 L CB -1.917 40.169 42.059 0.044 0.000 0.889 33 L HN 0.404 nan 8.230 nan 0.000 0.433 34 D N -0.167 120.292 120.400 0.098 0.000 2.120 34 D HA -0.208 4.432 4.640 -0.000 0.000 0.191 34 D C 2.364 178.788 176.300 0.206 0.000 0.994 34 D CA 1.175 55.271 54.000 0.159 0.000 0.838 34 D CB -0.249 40.591 40.800 0.067 0.000 0.976 34 D HN 0.217 nan 8.370 nan 0.000 0.447 35 I N 0.284 120.919 120.570 0.108 0.000 2.074 35 I HA -0.324 3.846 4.170 -0.000 0.000 0.238 35 I C 2.416 178.605 176.117 0.119 0.000 1.037 35 I CA 0.933 62.291 61.300 0.098 0.000 1.301 35 I CB -0.462 37.570 38.000 0.054 0.000 1.016 35 I HN 0.079 nan 8.210 nan 0.000 0.400 36 L N 0.576 121.849 121.223 0.083 0.000 2.103 36 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 36 L C 2.589 179.493 176.870 0.056 0.000 1.080 36 L CA 2.175 57.050 54.840 0.060 0.000 0.764 36 L CB -1.480 40.602 42.059 0.040 0.000 0.890 36 L HN 0.286 nan 8.230 nan 0.000 0.435 37 T N -2.409 112.199 114.554 0.091 0.000 2.951 37 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 37 T C 0.754 175.345 174.700 -0.182 0.000 1.073 37 T CA 0.915 62.990 62.100 -0.042 0.000 1.134 37 T CB -0.194 68.632 68.868 -0.070 0.000 0.884 37 T HN 0.228 nan 8.240 nan 0.000 0.479 38 Y N 1.003 121.305 120.300 0.004 0.000 2.720 38 Y HA 0.352 4.902 4.550 -0.000 0.000 0.277 38 Y C 0.482 176.384 175.900 0.003 0.000 1.144 38 Y CA -0.590 57.512 58.100 0.003 0.000 1.221 38 Y CB 0.216 38.678 38.460 0.003 0.000 1.163 38 Y HN -0.076 nan 8.280 nan 0.000 0.537 39 T N 0.856 115.464 114.554 0.091 0.000 2.772 39 T HA 0.208 4.558 4.350 -0.000 0.000 0.288 39 T C -0.076 174.638 174.700 0.024 0.000 0.994 39 T CA -0.738 61.397 62.100 0.060 0.000 0.951 39 T CB 0.029 68.929 68.868 0.054 0.000 0.933 39 T HN 0.275 nan 8.240 nan 0.000 0.447 40 N N 4.750 123.464 118.700 0.024 0.000 2.807 40 N HA 0.245 4.985 4.740 -0.000 0.000 0.259 40 N C -0.445 175.069 175.510 0.007 0.000 1.149 40 N CA -0.439 52.617 53.050 0.010 0.000 1.042 40 N CB 0.409 38.904 38.487 0.013 0.000 1.367 40 N HN 0.237 nan 8.380 nan 0.000 0.516 41 K N 0.822 121.224 120.400 0.003 0.000 2.568 41 K HA 0.128 4.448 4.320 -0.000 0.000 0.273 41 K C 0.418 177.017 176.600 -0.002 0.000 0.951 41 K CA -0.777 55.511 56.287 0.001 0.000 0.854 41 K CB 1.620 34.122 32.500 0.003 0.000 1.424 41 K HN 0.003 nan 8.250 nan 0.000 0.427 42 K N 1.782 122.180 120.400 -0.003 0.000 2.097 42 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 42 K C 1.617 178.215 176.600 -0.003 0.000 1.049 42 K CA 2.191 58.477 56.287 -0.002 0.000 0.933 42 K CB -0.577 31.922 32.500 -0.002 0.000 0.717 42 K HN 0.651 nan 8.250 nan 0.000 0.442 43 A N 1.075 123.891 122.820 -0.007 0.000 1.869 43 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 43 A C 2.492 180.073 177.584 -0.004 0.000 1.203 43 A CA 2.948 54.979 52.037 -0.011 0.000 0.638 43 A CB -1.485 17.509 19.000 -0.011 0.000 0.831 43 A HN 0.512 nan 8.150 nan 0.000 0.450 44 A N -0.533 122.287 122.820 0.000 0.000 1.873 44 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 44 A C 2.463 180.050 177.584 0.004 0.000 1.193 44 A CA 2.702 54.742 52.037 0.005 0.000 0.629 44 A CB -1.438 17.566 19.000 0.007 0.000 0.826 44 A HN 1.348 nan 8.150 nan 0.000 0.447 45 V N -0.118 119.797 119.914 0.001 0.000 2.392 45 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 45 V C 2.211 178.317 176.094 0.019 0.000 1.059 45 V CA 2.295 64.597 62.300 0.003 0.000 1.051 45 V CB -0.553 31.270 31.823 -0.000 0.000 0.658 45 V HN 0.540 nan 8.190 nan 0.000 0.455 46 L N -0.306 120.931 121.223 0.024 0.000 1.989 46 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 46 L C 2.755 179.656 176.870 0.053 0.000 1.071 46 L CA 2.178 57.048 54.840 0.051 0.000 0.749 46 L CB -0.608 41.461 42.059 0.017 0.000 0.890 46 L HN 0.414 nan 8.230 nan 0.000 0.431 47 V N -0.741 119.185 119.914 0.021 0.000 2.649 47 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 47 V C 2.608 178.712 176.094 0.017 0.000 1.054 47 V CA 1.252 63.560 62.300 0.014 0.000 1.073 47 V CB -0.192 31.629 31.823 -0.003 0.000 0.699 47 V HN 0.351 nan 8.190 nan 0.000 0.463 48 K N 0.597 121.006 120.400 0.016 0.000 2.000 48 K HA -0.271 4.049 4.320 -0.000 0.000 0.218 48 K C 2.240 178.848 176.600 0.014 0.000 1.053 48 K CA 2.294 58.589 56.287 0.014 0.000 0.946 48 K CB -0.521 31.983 32.500 0.008 0.000 0.723 48 K HN 0.420 nan 8.250 nan 0.000 0.446 49 K N 0.315 120.726 120.400 0.018 0.000 2.089 49 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 49 K C 2.133 178.743 176.600 0.017 0.000 1.048 49 K CA 1.668 57.965 56.287 0.016 0.000 0.926 49 K CB -0.186 32.329 32.500 0.026 0.000 0.714 49 K HN 0.015 nan 8.250 nan 0.000 0.448 50 V N 1.426 121.359 119.914 0.033 0.000 2.229 50 V HA -0.261 3.859 4.120 -0.000 0.000 0.243 50 V C 2.246 178.345 176.094 0.007 0.000 1.042 50 V CA 1.617 63.932 62.300 0.026 0.000 1.000 50 V CB -0.495 31.349 31.823 0.034 0.000 0.637 50 V HN 0.304 nan 8.190 nan 0.000 0.446 51 L N 0.685 121.912 121.223 0.007 0.000 2.034 51 L HA -0.285 4.055 4.340 -0.000 0.000 0.217 51 L C 2.357 179.231 176.870 0.006 0.000 1.077 51 L CA 2.228 57.072 54.840 0.006 0.000 0.769 51 L CB -0.992 41.074 42.059 0.011 0.000 0.890 51 L HN 0.463 nan 8.230 nan 0.000 0.435 52 E N -1.294 118.909 120.200 0.006 0.000 2.153 52 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 52 E C 2.250 178.849 176.600 -0.002 0.000 0.988 52 E CA 1.141 57.543 56.400 0.003 0.000 0.811 52 E CB -0.204 29.497 29.700 0.001 0.000 0.746 52 E HN 0.628 nan 8.360 nan 0.000 0.466 53 S N 0.515 116.211 115.700 -0.006 0.000 2.356 53 S HA -0.176 4.294 4.470 -0.000 0.000 0.223 53 S C 2.051 176.647 174.600 -0.007 0.000 1.032 53 S CA 1.162 59.353 58.200 -0.014 0.000 1.005 53 S CB -0.143 63.046 63.200 -0.019 0.000 0.867 53 S HN 0.332 nan 8.310 nan 0.000 0.449 54 A N 2.160 124.979 122.820 -0.002 0.000 1.834 54 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 54 A C 2.081 179.672 177.584 0.012 0.000 1.203 54 A CA 1.801 53.840 52.037 0.004 0.000 0.621 54 A CB -1.269 17.734 19.000 0.004 0.000 0.841 54 A HN 0.630 nan 8.150 nan 0.000 0.446 55 I N 0.020 120.598 120.570 0.013 0.000 2.227 55 I HA -0.406 3.764 4.170 -0.000 0.000 0.250 55 I C 2.846 178.977 176.117 0.023 0.000 1.087 55 I CA 1.394 62.705 61.300 0.018 0.000 1.352 55 I CB -0.665 37.345 38.000 0.016 0.000 1.043 55 I HN 0.423 nan 8.210 nan 0.000 0.425 56 A N 1.202 124.032 122.820 0.016 0.000 1.828 56 A HA -0.255 4.065 4.320 -0.000 0.000 0.215 56 A C 2.070 179.679 177.584 0.041 0.000 1.203 56 A CA 2.273 54.322 52.037 0.019 0.000 0.614 56 A CB -1.220 17.774 19.000 -0.010 0.000 0.844 56 A HN 0.499 nan 8.150 nan 0.000 0.445 57 N N 0.015 118.730 118.700 0.025 0.000 2.073 57 N HA -0.285 4.455 4.740 -0.000 0.000 0.199 57 N C 1.950 177.496 175.510 0.060 0.000 1.023 57 N CA 1.476 54.551 53.050 0.042 0.000 0.880 57 N CB -0.296 38.203 38.487 0.021 0.000 1.052 57 N HN 0.543 nan 8.380 nan 0.000 0.449 58 A N 1.082 123.927 122.820 0.042 0.000 1.883 58 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 58 A C 2.096 179.706 177.584 0.044 0.000 1.186 58 A CA 1.705 53.764 52.037 0.037 0.000 0.624 58 A CB -0.600 18.416 19.000 0.028 0.000 0.822 58 A HN 0.498 nan 8.150 nan 0.000 0.444 59 E N -1.633 118.600 120.200 0.055 0.000 2.072 59 E HA -0.238 4.112 4.350 -0.000 0.000 0.190 59 E C 2.003 178.647 176.600 0.072 0.000 0.982 59 E CA 1.073 57.505 56.400 0.055 0.000 0.803 59 E CB -0.352 29.382 29.700 0.056 0.000 0.755 59 E HN 0.801 nan 8.360 nan 0.000 0.453 60 H N 0.268 119.338 119.070 0.000 0.000 2.399 60 H HA 0.106 4.662 4.556 -0.000 0.000 0.300 60 H C 1.225 176.553 175.328 -0.000 0.000 1.048 60 H CA 1.319 57.367 56.048 -0.000 0.000 1.370 60 H CB 0.261 30.022 29.762 -0.002 0.000 1.428 60 H HN 0.231 nan 8.280 nan 0.000 0.534 61 N N -0.245 118.532 118.700 0.128 0.000 2.392 61 N HA -0.011 4.729 4.740 -0.000 0.000 0.177 61 N C -0.359 175.161 175.510 0.017 0.000 1.066 61 N CA -0.002 53.090 53.050 0.070 0.000 0.895 61 N CB 0.787 39.335 38.487 0.103 0.000 0.988 61 N HN 0.278 nan 8.380 nan 0.000 0.457 62 D N -2.026 118.384 120.400 0.017 0.000 2.837 62 D HA 0.173 4.813 4.640 -0.000 0.000 0.294 62 D C 1.182 177.482 176.300 0.000 0.000 1.158 62 D CA -0.506 53.498 54.000 0.006 0.000 1.073 62 D CB -0.046 40.763 40.800 0.015 0.000 1.419 62 D HN -0.034 nan 8.370 nan 0.000 0.584 63 G N 0.352 109.153 108.800 0.002 0.000 2.624 63 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.221 63 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.221 63 G C 0.735 175.636 174.900 0.001 0.000 1.169 63 G CA 3.072 48.172 45.100 -0.000 0.000 0.771 63 G HN 1.143 nan 8.290 nan 0.000 0.598 64 A N -1.331 121.494 122.820 0.009 0.000 5.893 64 A HA 0.143 4.463 4.320 -0.000 0.000 0.235 64 A C 0.577 178.167 177.584 0.011 0.000 2.342 64 A CA 1.231 53.275 52.037 0.012 0.000 0.703 64 A CB -1.480 17.525 19.000 0.008 0.000 0.914 64 A HN 1.878 nan 8.150 nan 0.000 0.339 65 D N -2.172 118.235 120.400 0.011 0.000 3.026 65 D HA -0.123 4.517 4.640 -0.000 0.000 0.248 65 D C 0.737 177.044 176.300 0.012 0.000 1.100 65 D CA 1.174 55.181 54.000 0.010 0.000 0.855 65 D CB -1.194 39.611 40.800 0.007 0.000 1.011 65 D HN 2.022 nan 8.370 nan 0.000 0.423 66 I N -1.588 118.991 120.570 0.015 0.000 2.623 66 I HA -0.212 3.958 4.170 -0.000 0.000 0.261 66 I C 1.468 177.593 176.117 0.014 0.000 1.204 66 I CA 1.404 62.714 61.300 0.016 0.000 1.444 66 I CB -0.482 37.529 38.000 0.018 0.000 1.094 66 I HN 0.146 nan 8.210 nan 0.000 0.451 67 D N 2.441 122.849 120.400 0.013 0.000 2.120 67 D HA -0.171 4.469 4.640 -0.000 0.000 0.191 67 D C 0.466 176.773 176.300 0.011 0.000 0.994 67 D CA 1.997 56.004 54.000 0.011 0.000 0.838 67 D CB -0.385 40.421 40.800 0.009 0.000 0.976 67 D HN 0.623 nan 8.370 nan 0.000 0.447 68 D N 1.218 121.625 120.400 0.010 0.000 2.517 68 D HA 0.226 4.866 4.640 -0.000 0.000 0.220 68 D C -0.240 176.067 176.300 0.012 0.000 1.158 68 D CA -0.182 53.824 54.000 0.010 0.000 0.992 68 D CB 0.723 41.528 40.800 0.009 0.000 1.058 68 D HN -0.020 nan 8.370 nan 0.000 0.516 69 L N 1.850 123.081 121.223 0.014 0.000 2.476 69 L HA 0.339 4.679 4.340 -0.000 0.000 0.269 69 L C -1.185 175.696 176.870 0.017 0.000 0.965 69 L CA -0.725 54.125 54.840 0.016 0.000 0.845 69 L CB 1.929 43.998 42.059 0.017 0.000 1.259 69 L HN -0.008 nan 8.230 nan 0.000 0.403 70 K N 2.701 123.112 120.400 0.018 0.000 2.259 70 K HA 0.588 4.908 4.320 -0.000 0.000 0.249 70 K C -0.643 175.972 176.600 0.024 0.000 0.942 70 K CA -0.700 55.600 56.287 0.020 0.000 0.816 70 K CB 2.185 34.697 32.500 0.019 0.000 1.155 70 K HN 0.254 nan 8.250 nan 0.000 0.428 71 V N 3.323 123.252 119.914 0.026 0.000 2.324 71 V HA -0.008 4.112 4.120 -0.000 0.000 0.244 71 V C 0.939 177.056 176.094 0.038 0.000 1.144 71 V CA 0.818 63.136 62.300 0.031 0.000 1.158 71 V CB -0.816 31.025 31.823 0.029 0.000 1.254 71 V HN 0.972 nan 8.190 nan 0.000 0.492 72 T N 2.772 117.350 114.554 0.040 0.000 3.023 72 T HA 0.116 4.466 4.350 -0.000 0.000 0.266 72 T C 0.736 175.472 174.700 0.061 0.000 1.093 72 T CA 0.460 62.585 62.100 0.043 0.000 1.129 72 T CB 0.051 68.941 68.868 0.036 0.000 0.899 72 T HN 0.479 nan 8.240 nan 0.000 0.491 73 K N 0.475 120.925 120.400 0.083 0.000 2.565 73 K HA 0.670 4.990 4.320 -0.000 0.000 0.249 73 K C -1.970 174.728 176.600 0.163 0.000 0.958 73 K CA -1.200 55.173 56.287 0.143 0.000 0.806 73 K CB 1.638 34.245 32.500 0.178 0.000 1.194 73 K HN 0.341 nan 8.250 nan 0.000 0.434 74 I N 5.198 125.884 120.570 0.192 0.000 2.534 74 I HA 0.742 4.912 4.170 -0.000 0.000 0.288 74 I C -1.879 174.393 176.117 0.258 0.000 1.077 74 I CA -0.580 60.794 61.300 0.123 0.000 1.051 74 I CB 0.965 39.002 38.000 0.061 0.000 1.234 74 I HN 0.514 nan 8.210 nan 0.000 0.425 75 F N 6.334 126.290 119.950 0.010 0.000 2.668 75 F HA 0.806 5.333 4.527 -0.000 0.000 0.309 75 F C -1.761 174.044 175.800 0.008 0.000 1.117 75 F CA -1.393 56.611 58.000 0.007 0.000 0.951 75 F CB 1.226 40.230 39.000 0.007 0.000 1.323 75 F HN 0.339 nan 8.300 nan 0.000 0.451 76 V N 1.804 121.791 119.914 0.121 0.000 2.569 76 V HA 0.620 4.740 4.120 -0.000 0.000 0.301 76 V C -1.751 174.391 176.094 0.080 0.000 1.044 76 V CA -0.132 62.176 62.300 0.014 0.000 0.874 76 V CB 1.444 33.251 31.823 -0.027 0.000 1.002 76 V HN 0.875 nan 8.190 nan 0.000 0.424 77 D N 4.368 124.815 120.400 0.079 0.000 2.269 77 D HA 0.359 4.999 4.640 -0.000 0.000 0.244 77 D C -0.298 175.968 176.300 -0.056 0.000 0.992 77 D CA -0.249 53.796 54.000 0.074 0.000 0.894 77 D CB 1.980 42.880 40.800 0.166 0.000 1.248 77 D HN 0.864 nan 8.370 nan 0.000 0.468 78 E N 0.254 120.407 120.200 -0.078 0.000 2.257 78 E HA 0.462 4.812 4.350 -0.000 0.000 0.278 78 E C 0.457 176.884 176.600 -0.288 0.000 1.049 78 E CA -0.770 55.536 56.400 -0.157 0.000 0.876 78 E CB 0.773 30.422 29.700 -0.084 0.000 1.035 78 E HN 0.356 nan 8.360 nan 0.000 0.419 79 G N 3.781 112.294 108.800 -0.478 0.000 2.553 79 G HA2 0.291 4.251 3.960 -0.000 0.000 0.278 79 G HA3 0.291 4.251 3.960 -0.000 0.000 0.278 79 G C -2.004 172.781 174.900 -0.192 0.000 1.349 79 G CA -1.102 43.647 45.100 -0.584 0.000 1.037 79 G HN 0.518 nan 8.290 nan 0.000 0.508 80 P HA 0.247 nan 4.420 nan 0.000 0.275 80 P C -0.653 176.652 177.300 0.008 0.000 1.270 80 P CA -0.218 62.891 63.100 0.015 0.000 0.791 80 P CB 1.017 32.775 31.700 0.095 0.000 1.089 81 S N -0.205 115.503 115.700 0.014 0.000 2.647 81 S HA 0.440 4.910 4.470 -0.000 0.000 0.300 81 S C -0.133 174.474 174.600 0.012 0.000 1.129 81 S CA -0.523 57.681 58.200 0.006 0.000 1.029 81 S CB 0.400 63.597 63.200 -0.004 0.000 1.007 81 S HN 0.265 nan 8.310 nan 0.000 0.484 82 M N 3.733 123.340 119.600 0.012 0.000 2.188 82 M HA 0.274 4.754 4.480 -0.000 0.000 0.354 82 M C -0.050 176.253 176.300 0.005 0.000 1.342 82 M CA 0.323 55.629 55.300 0.009 0.000 1.117 82 M CB 0.270 32.874 32.600 0.008 0.000 1.670 82 M HN 0.222 nan 8.290 nan 0.000 0.466 83 K N 4.688 125.091 120.400 0.005 0.000 2.293 83 K HA 0.503 4.823 4.320 -0.000 0.000 0.267 83 K C -0.426 176.175 176.600 0.002 0.000 1.010 83 K CA -0.833 55.455 56.287 0.003 0.000 0.875 83 K CB 1.362 33.864 32.500 0.004 0.000 1.106 83 K HN 0.565 nan 8.250 nan 0.000 0.450 84 R N 1.967 122.468 120.500 0.001 0.000 3.107 84 R HA 0.626 4.966 4.340 -0.000 0.000 0.220 84 R C 0.315 176.615 176.300 0.000 0.000 1.602 84 R CA -0.913 55.188 56.100 0.001 0.000 1.005 84 R CB 0.316 30.616 30.300 0.000 0.000 2.057 84 R HN 0.481 nan 8.270 nan 0.000 0.531 85 I N 0.585 121.155 120.570 0.000 0.000 2.722 85 I HA 0.341 4.511 4.170 -0.000 0.000 0.295 85 I C -1.010 175.107 176.117 -0.000 0.000 1.161 85 I CA -0.996 60.304 61.300 -0.000 0.000 1.032 85 I CB 2.389 40.389 38.000 0.000 0.000 1.244 85 I HN 0.284 nan 8.210 nan 0.000 0.421 86 M N 8.024 127.624 119.600 -0.000 0.000 2.167 86 M HA 0.525 5.005 4.480 -0.000 0.000 0.333 86 M C -2.632 173.667 176.300 -0.000 0.000 1.030 86 M CA -1.695 53.604 55.300 -0.000 0.000 0.963 86 M CB 1.489 34.089 32.600 -0.001 0.000 1.589 86 M HN 0.084 nan 8.290 nan 0.000 0.431 87 P HA 0.330 nan 4.420 nan 0.000 0.269 87 P C -1.272 176.028 177.300 -0.000 0.000 1.209 87 P CA -0.243 62.856 63.100 -0.000 0.000 0.776 87 P CB 0.677 32.377 31.700 -0.000 0.000 0.876 88 R N 1.503 122.003 120.500 -0.000 0.000 2.888 88 R HA 0.740 5.080 4.340 -0.000 0.000 0.264 88 R C -0.819 175.481 176.300 -0.000 0.000 1.045 88 R CA -1.127 54.973 56.100 -0.000 0.000 0.962 88 R CB 1.006 31.306 30.300 -0.000 0.000 1.210 88 R HN 0.500 nan 8.270 nan 0.000 0.479 89 A N 1.895 124.715 122.820 -0.000 0.000 2.587 89 A HA 0.129 4.449 4.320 -0.000 0.000 0.235 89 A C -0.378 177.206 177.584 -0.000 0.000 1.044 89 A CA 0.944 52.981 52.037 -0.000 0.000 0.754 89 A CB -0.299 18.701 19.000 -0.000 0.000 0.968 89 A HN 0.762 nan 8.150 nan 0.000 0.509 90 K N 0.716 121.116 120.400 -0.000 0.000 3.192 90 K HA -0.218 4.102 4.320 -0.000 0.000 0.278 90 K C 1.018 177.618 176.600 -0.000 0.000 1.164 90 K CA 0.947 57.233 56.287 -0.000 0.000 0.816 90 K CB -1.996 30.504 32.500 -0.000 0.000 1.256 90 K HN 2.431 nan 8.250 nan 0.000 0.497 91 G N -0.058 108.742 108.800 -0.000 0.000 2.225 91 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.254 91 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.254 91 G C 0.149 175.049 174.900 -0.000 0.000 0.988 91 G CA 0.552 45.652 45.100 -0.000 0.000 0.625 91 G HN 0.343 nan 8.290 nan 0.000 0.527 92 R N 0.966 121.466 120.500 -0.000 0.000 2.537 92 R HA 0.535 4.875 4.340 -0.000 0.000 0.280 92 R C 0.480 176.780 176.300 -0.000 0.000 1.058 92 R CA 0.782 56.882 56.100 -0.000 0.000 1.057 92 R CB 0.734 31.034 30.300 -0.000 0.000 0.973 92 R HN 0.651 nan 8.270 nan 0.000 0.438 93 A N 3.310 126.130 122.820 -0.000 0.000 2.304 93 A HA 0.351 4.671 4.320 -0.000 0.000 0.314 93 A C -0.990 176.594 177.584 -0.000 0.000 1.187 93 A CA -0.887 51.150 52.037 -0.000 0.000 0.810 93 A CB 0.848 19.848 19.000 0.000 0.000 1.183 93 A HN 0.597 nan 8.150 nan 0.000 0.487 94 D N 0.440 120.840 120.400 -0.000 0.000 2.437 94 D HA 0.465 5.105 4.640 -0.000 0.000 0.259 94 D C 1.120 177.420 176.300 -0.000 0.000 1.118 94 D CA -0.434 53.566 54.000 -0.000 0.000 1.017 94 D CB 1.320 42.120 40.800 -0.001 0.000 1.120 94 D HN 0.542 nan 8.370 nan 0.000 0.541 95 R N 0.455 120.955 120.500 -0.000 0.000 2.038 95 R HA 0.222 4.562 4.340 -0.000 0.000 0.214 95 R C -0.016 176.284 176.300 -0.001 0.000 1.249 95 R CA 0.597 56.697 56.100 -0.000 0.000 1.025 95 R CB -0.479 29.820 30.300 -0.000 0.000 0.911 95 R HN 0.685 nan 8.270 nan 0.000 0.456 96 I N 0.431 121.000 120.570 -0.001 0.000 8.444 96 I HA -0.174 3.996 4.170 -0.000 0.000 0.126 96 I C -1.692 174.425 176.117 -0.002 0.000 1.836 96 I CA 0.018 61.317 61.300 -0.002 0.000 2.074 96 I CB -0.299 37.700 38.000 -0.001 0.000 3.795 96 I HN -0.010 nan 8.210 nan 0.000 0.181 97 L N 7.222 128.444 121.223 -0.003 0.000 2.282 97 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 97 L C 0.560 177.428 176.870 -0.004 0.000 1.033 97 L CA -0.255 54.584 54.840 -0.003 0.000 0.807 97 L CB 1.257 43.313 42.059 -0.005 0.000 1.209 97 L HN 0.644 nan 8.230 nan 0.000 0.423 98 K N 4.686 125.085 120.400 -0.002 0.000 2.284 98 K HA 0.373 4.693 4.320 -0.000 0.000 0.287 98 K C -0.135 176.462 176.600 -0.004 0.000 1.081 98 K CA -0.432 55.853 56.287 -0.002 0.000 0.910 98 K CB 1.194 33.695 32.500 0.002 0.000 1.088 98 K HN 0.439 nan 8.250 nan 0.000 0.478 99 R N 1.326 121.819 120.500 -0.012 0.000 2.404 99 R HA 0.218 4.557 4.340 -0.000 0.000 0.291 99 R C 0.246 176.527 176.300 -0.031 0.000 1.025 99 R CA -0.361 55.725 56.100 -0.023 0.000 0.991 99 R CB 1.361 31.643 30.300 -0.029 0.000 1.053 99 R HN 0.640 nan 8.270 nan 0.000 0.479 100 T N -1.536 112.989 114.554 -0.048 0.000 2.908 100 T HA 0.561 4.911 4.350 -0.000 0.000 0.290 100 T C -0.274 174.330 174.700 -0.160 0.000 1.034 100 T CA -0.804 61.257 62.100 -0.065 0.000 1.010 100 T CB 1.848 70.717 68.868 0.001 0.000 1.068 100 T HN 0.392 nan 8.240 nan 0.000 0.481 101 S N 1.281 116.876 115.700 -0.176 0.000 2.532 101 S HA 0.553 5.023 4.470 -0.000 0.000 0.301 101 S C -1.115 173.350 174.600 -0.225 0.000 1.083 101 S CA -0.978 57.090 58.200 -0.220 0.000 1.025 101 S CB 0.755 63.867 63.200 -0.147 0.000 1.056 101 S HN 0.771 nan 8.310 nan 0.000 0.494 102 H N 1.303 120.293 119.070 -0.133 0.000 2.541 102 H HA 0.486 5.042 4.556 -0.000 0.000 0.316 102 H C -0.595 174.632 175.328 -0.168 0.000 1.043 102 H CA -0.772 55.182 56.048 -0.156 0.000 1.232 102 H CB 0.367 30.047 29.762 -0.137 0.000 1.406 102 H HN 0.346 nan 8.280 nan 0.000 0.469 103 I N 2.442 122.975 120.570 -0.061 0.000 2.440 103 I HA 0.191 4.361 4.170 -0.000 0.000 0.294 103 I C 0.635 176.645 176.117 -0.178 0.000 0.995 103 I CA 0.179 61.408 61.300 -0.118 0.000 1.306 103 I CB 1.255 39.197 38.000 -0.097 0.000 1.407 103 I HN 0.449 nan 8.210 nan 0.000 0.501 104 T N 4.905 119.259 114.554 -0.333 0.000 2.921 104 T HA 0.618 4.968 4.350 -0.000 0.000 0.297 104 T C -0.859 173.634 174.700 -0.345 0.000 1.013 104 T CA -0.515 61.317 62.100 -0.446 0.000 0.990 104 T CB 1.644 69.981 68.868 -0.885 0.000 1.023 104 T HN 0.185 nan 8.240 nan 0.000 0.447 105 V N 3.484 123.291 119.914 -0.179 0.000 2.588 105 V HA 0.616 4.736 4.120 -0.000 0.000 0.304 105 V C -0.625 175.451 176.094 -0.029 0.000 1.042 105 V CA -0.697 61.557 62.300 -0.078 0.000 0.877 105 V CB 2.041 33.842 31.823 -0.037 0.000 0.996 105 V HN 0.739 nan 8.190 nan 0.000 0.425 106 V N 5.456 125.383 119.914 0.021 0.000 2.444 106 V HA 0.522 4.642 4.120 -0.000 0.000 0.294 106 V C -0.452 175.668 176.094 0.043 0.000 1.022 106 V CA -0.620 61.708 62.300 0.047 0.000 0.850 106 V CB 1.994 33.877 31.823 0.099 0.000 0.992 106 V HN 0.556 nan 8.190 nan 0.000 0.426 107 V N 5.036 124.970 119.914 0.032 0.000 2.407 107 V HA 0.703 4.823 4.120 -0.000 0.000 0.291 107 V C 0.225 176.335 176.094 0.027 0.000 1.018 107 V CA 0.178 62.495 62.300 0.028 0.000 0.842 107 V CB 1.922 33.758 31.823 0.022 0.000 0.996 107 V HN 1.089 nan 8.190 nan 0.000 0.426 108 S N 2.948 118.664 115.700 0.026 0.000 3.081 108 S HA 0.599 5.069 4.470 -0.000 0.000 0.316 108 S C 0.041 174.652 174.600 0.019 0.000 1.089 108 S CA 0.144 58.357 58.200 0.022 0.000 0.897 108 S CB 1.974 65.188 63.200 0.023 0.000 1.358 108 S HN 0.702 nan 8.310 nan 0.000 0.678 109 D N -1.621 118.789 120.400 0.016 0.000 2.520 109 D HA 0.327 4.967 4.640 -0.000 0.000 0.223 109 D C 0.401 176.708 176.300 0.013 0.000 1.186 109 D CA -0.405 53.603 54.000 0.014 0.000 0.821 109 D CB 0.415 41.223 40.800 0.012 0.000 1.072 109 D HN 0.422 nan 8.370 nan 0.000 0.518 110 R N 0.000 120.508 120.500 0.014 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 0.012 0.000 0.921 110 R CB 0.000 30.306 30.300 0.010 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535