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 2cm0_1_A DATA FIRST_RESID 11 DATA SEQUENCE GSASPAVAEL CQNTPETFLE ASKLLLTYAD AILRNPNDEA ARSIRIGNTA DATA SEQUENCE FSTRLLPVRG AVECLFEMGF EEGETHLIFP KKASVEQLQK IRDLIAIER 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 11 G C 0.000 174.926 174.900 0.043 0.000 0.946 11 G CA 0.000 45.132 45.100 0.054 0.000 0.502 12 S N 1.399 117.113 115.700 0.024 0.000 2.462 12 S HA 0.097 4.571 4.470 0.006 0.000 0.243 12 S C 2.315 176.931 174.600 0.026 0.000 1.003 12 S CA 2.020 60.232 58.200 0.020 0.000 0.970 12 S CB -0.359 62.846 63.200 0.007 0.000 0.762 12 S HN 1.511 nan 8.310 nan 0.000 0.510 13 A N 0.779 123.617 122.820 0.029 0.000 2.066 13 A HA 0.244 4.567 4.320 0.006 0.000 0.218 13 A C 1.426 179.033 177.584 0.038 0.000 1.157 13 A CA 0.905 52.960 52.037 0.031 0.000 0.670 13 A CB -0.425 18.594 19.000 0.030 0.000 0.804 13 A HN 0.594 nan 8.150 nan 0.000 0.453 14 S N -0.971 114.757 115.700 0.046 0.000 2.437 14 S HA 0.506 4.979 4.470 0.006 0.000 0.305 14 S C -1.970 172.663 174.600 0.055 0.000 1.109 14 S CA -1.601 56.632 58.200 0.055 0.000 1.099 14 S CB 1.460 64.699 63.200 0.065 0.000 1.004 14 S HN 0.007 nan 8.310 nan 0.000 0.475 15 P HA -0.043 nan 4.420 nan 0.000 0.215 15 P C 1.362 178.698 177.300 0.061 0.000 1.157 15 P CA 1.628 64.760 63.100 0.053 0.000 0.868 15 P CB 0.053 31.786 31.700 0.054 0.000 0.788 16 A N -0.731 122.132 122.820 0.072 0.000 1.898 16 A HA -0.138 4.185 4.320 0.006 0.000 0.216 16 A C 2.298 179.924 177.584 0.069 0.000 1.181 16 A CA 1.715 53.795 52.037 0.072 0.000 0.620 16 A CB -1.678 17.371 19.000 0.082 0.000 0.819 16 A HN 0.029 nan 8.150 nan 0.000 0.442 17 V N -0.134 119.826 119.914 0.077 0.000 2.427 17 V HA -0.209 3.915 4.120 0.006 0.000 0.248 17 V C 3.004 179.162 176.094 0.107 0.000 1.051 17 V CA 1.729 64.090 62.300 0.102 0.000 1.048 17 V CB -1.195 30.689 31.823 0.102 0.000 0.666 17 V HN 0.600 nan 8.190 nan 0.000 0.456 18 A N -0.524 122.339 122.820 0.072 0.000 1.933 18 A HA -0.192 4.132 4.320 0.006 0.000 0.218 18 A C 2.243 179.858 177.584 0.053 0.000 1.175 18 A CA 1.572 53.640 52.037 0.050 0.000 0.628 18 A CB -0.355 18.666 19.000 0.036 0.000 0.814 18 A HN 0.496 nan 8.150 nan 0.000 0.444 19 E N -0.530 119.705 120.200 0.059 0.000 2.072 19 E HA -0.151 4.202 4.350 0.006 0.000 0.191 19 E C 1.994 178.638 176.600 0.074 0.000 0.985 19 E CA 1.098 57.530 56.400 0.053 0.000 0.801 19 E CB -0.494 29.235 29.700 0.047 0.000 0.750 19 E HN 0.512 nan 8.360 nan 0.000 0.452 20 L N 0.804 122.089 121.223 0.104 0.000 2.079 20 L HA -0.161 4.182 4.340 0.006 0.000 0.210 20 L C 2.220 179.270 176.870 0.300 0.000 1.081 20 L CA 1.467 56.406 54.840 0.164 0.000 0.752 20 L CB -0.485 41.665 42.059 0.153 0.000 0.896 20 L HN 0.090 nan 8.230 nan 0.000 0.433 21 C N -0.370 119.057 119.300 0.211 0.000 2.449 21 C HA -0.070 4.394 4.460 0.006 0.000 0.283 21 C C 2.414 177.389 174.990 -0.024 0.000 1.453 21 C CA 0.141 59.162 59.018 0.006 0.000 1.779 21 C CB -1.144 26.545 27.740 -0.086 0.000 1.779 21 C HN 0.569 nan 8.230 nan 0.000 0.546 22 Q N 0.941 120.762 119.800 0.035 0.000 2.482 22 Q HA 0.110 4.453 4.340 0.006 0.000 0.209 22 Q C 0.494 176.510 176.000 0.026 0.000 0.961 22 Q CA 0.496 56.308 55.803 0.014 0.000 0.945 22 Q CB -0.302 28.447 28.738 0.019 0.000 1.012 22 Q HN 0.726 nan 8.270 nan 0.000 0.515 23 N N 1.265 120.006 118.700 0.069 0.000 2.408 23 N HA 0.082 4.825 4.740 0.006 0.000 0.260 23 N C 0.211 175.755 175.510 0.058 0.000 1.242 23 N CA 0.175 53.271 53.050 0.076 0.000 0.959 23 N CB 0.866 39.430 38.487 0.128 0.000 1.201 23 N HN 0.073 nan 8.380 nan 0.000 0.511 24 T N -1.735 112.848 114.554 0.048 0.000 2.860 24 T HA 0.124 4.477 4.350 0.006 0.000 0.299 24 T C -1.704 173.036 174.700 0.066 0.000 1.045 24 T CA -1.174 60.946 62.100 0.032 0.000 1.071 24 T CB 0.732 69.613 68.868 0.021 0.000 0.985 24 T HN 0.218 nan 8.240 nan 0.000 0.537 25 P HA -0.152 nan 4.420 nan 0.000 0.215 25 P C 1.359 178.722 177.300 0.105 0.000 1.163 25 P CA 1.358 64.497 63.100 0.065 0.000 0.894 25 P CB 0.008 31.720 31.700 0.021 0.000 0.791 26 E N -1.356 118.879 120.200 0.059 0.000 2.077 26 E HA -0.130 4.224 4.350 0.006 0.000 0.193 26 E C 2.020 178.642 176.600 0.036 0.000 0.989 26 E CA 1.631 58.055 56.400 0.040 0.000 0.800 26 E CB -1.184 28.526 29.700 0.017 0.000 0.746 26 E HN 0.222 nan 8.360 nan 0.000 0.452 27 T N 0.444 115.024 114.554 0.043 0.000 2.777 27 T HA -0.108 4.246 4.350 0.006 0.000 0.266 27 T C 1.439 176.152 174.700 0.022 0.000 1.040 27 T CA 0.928 63.039 62.100 0.019 0.000 1.141 27 T CB -0.357 68.523 68.868 0.019 0.000 0.868 27 T HN 0.162 nan 8.240 nan 0.000 0.444 28 F N 1.728 121.655 119.950 -0.037 0.000 2.102 28 F HA -0.021 4.509 4.527 0.006 0.000 0.298 28 F C 1.896 177.671 175.800 -0.040 0.000 1.105 28 F CA 1.191 59.169 58.000 -0.038 0.000 1.239 28 F CB -0.412 38.571 39.000 -0.029 0.000 0.991 28 F HN 0.038 nan 8.300 nan 0.000 0.474 29 L N 0.083 121.359 121.223 0.089 0.000 2.046 29 L HA -0.219 4.124 4.340 0.006 0.000 0.208 29 L C 2.526 179.323 176.870 -0.121 0.000 1.077 29 L CA 1.945 56.782 54.840 -0.005 0.000 0.747 29 L CB -0.861 41.241 42.059 0.071 0.000 0.896 29 L HN 0.283 nan 8.230 nan 0.000 0.432 30 E N 0.358 120.497 120.200 -0.102 0.000 2.047 30 E HA -0.223 4.130 4.350 0.006 0.000 0.191 30 E C 2.228 178.723 176.600 -0.175 0.000 0.987 30 E CA 1.178 57.508 56.400 -0.116 0.000 0.799 30 E CB 0.025 29.675 29.700 -0.083 0.000 0.752 30 E HN 0.437 nan 8.360 nan 0.000 0.449 31 A N 0.949 123.638 122.820 -0.218 0.000 1.873 31 A HA -0.184 4.140 4.320 0.006 0.000 0.215 31 A C 2.371 179.767 177.584 -0.313 0.000 1.186 31 A CA 2.071 53.955 52.037 -0.255 0.000 0.616 31 A CB -0.826 18.019 19.000 -0.258 0.000 0.823 31 A HN 0.456 nan 8.150 nan 0.000 0.442 32 S N 0.076 115.496 115.700 -0.466 0.000 2.382 32 S HA -0.220 4.254 4.470 0.006 0.000 0.228 32 S C 1.957 176.399 174.600 -0.263 0.000 1.027 32 S CA 1.581 59.511 58.200 -0.451 0.000 0.991 32 S CB -0.401 62.364 63.200 -0.725 0.000 0.823 32 S HN 0.615 nan 8.310 nan 0.000 0.469 33 K N 0.571 120.836 120.400 -0.224 0.000 2.057 33 K HA -0.076 4.248 4.320 0.006 0.000 0.207 33 K C 2.189 178.668 176.600 -0.201 0.000 1.049 33 K CA 1.428 57.614 56.287 -0.167 0.000 0.931 33 K CB -0.341 32.079 32.500 -0.134 0.000 0.714 33 K HN 0.375 nan 8.250 nan 0.000 0.440 34 L N 1.577 122.658 121.223 -0.238 0.000 2.056 34 L HA -0.099 4.244 4.340 0.006 0.000 0.207 34 L C 2.012 178.658 176.870 -0.374 0.000 1.078 34 L CA 1.368 56.001 54.840 -0.346 0.000 0.749 34 L CB -0.319 41.563 42.059 -0.294 0.000 0.901 34 L HN 0.214 nan 8.230 nan 0.000 0.433 35 L N -1.301 119.804 121.223 -0.197 0.000 2.046 35 L HA -0.253 4.090 4.340 0.006 0.000 0.208 35 L C 2.459 179.295 176.870 -0.056 0.000 1.077 35 L CA 1.317 56.114 54.840 -0.070 0.000 0.747 35 L CB -0.553 41.447 42.059 -0.097 0.000 0.896 35 L HN 0.291 nan 8.230 nan 0.000 0.432 36 L N -1.108 120.055 121.223 -0.101 0.000 2.141 36 L HA -0.169 4.174 4.340 0.006 0.000 0.209 36 L C 2.571 179.397 176.870 -0.074 0.000 1.094 36 L CA 1.181 55.982 54.840 -0.065 0.000 0.763 36 L CB -0.869 41.149 42.059 -0.068 0.000 0.908 36 L HN 0.268 nan 8.230 nan 0.000 0.437 37 T N -1.165 113.294 114.554 -0.158 0.000 2.746 37 T HA -0.188 4.165 4.350 0.006 0.000 0.267 37 T C 1.747 176.384 174.700 -0.106 0.000 1.039 37 T CA 1.392 63.383 62.100 -0.182 0.000 1.142 37 T CB -0.274 68.405 68.868 -0.315 0.000 0.866 37 T HN 0.176 nan 8.240 nan 0.000 0.444 38 Y N 1.509 121.792 120.300 -0.028 0.000 2.145 38 Y HA 0.074 4.626 4.550 0.003 0.000 0.286 38 Y C 2.726 178.641 175.900 0.026 0.000 1.145 38 Y CA 0.179 58.281 58.100 0.003 0.000 1.148 38 Y CB -1.220 37.212 38.460 -0.048 0.000 0.981 38 Y HN 0.193 nan 8.280 nan 0.000 0.507 39 A N 0.136 123.053 122.820 0.162 0.000 1.877 39 A HA -0.180 4.144 4.320 0.006 0.000 0.216 39 A C 1.931 179.521 177.584 0.009 0.000 1.186 39 A CA 2.015 54.091 52.037 0.065 0.000 0.620 39 A CB -0.752 18.276 19.000 0.046 0.000 0.822 39 A HN 0.357 nan 8.150 nan 0.000 0.443 40 D N 0.096 120.503 120.400 0.011 0.000 2.178 40 D HA -0.026 4.617 4.640 0.006 0.000 0.201 40 D C 2.150 178.452 176.300 0.003 0.000 0.980 40 D CA 1.323 55.322 54.000 -0.003 0.000 0.842 40 D CB -0.383 40.410 40.800 -0.011 0.000 0.948 40 D HN 0.441 nan 8.370 nan 0.000 0.472 41 A N 0.640 123.475 122.820 0.025 0.000 1.902 41 A HA -0.126 4.197 4.320 0.006 0.000 0.217 41 A C 2.337 179.931 177.584 0.016 0.000 1.181 41 A CA 0.844 52.902 52.037 0.034 0.000 0.623 41 A CB -0.579 18.468 19.000 0.079 0.000 0.818 41 A HN 0.190 nan 8.150 nan 0.000 0.443 42 I N -0.494 120.069 120.570 -0.011 0.000 2.233 42 I HA -0.197 3.976 4.170 0.006 0.000 0.243 42 I C 2.206 178.291 176.117 -0.053 0.000 1.093 42 I CA 0.930 62.191 61.300 -0.065 0.000 1.380 42 I CB -0.302 37.560 38.000 -0.231 0.000 1.067 42 I HN 0.252 nan 8.210 nan 0.000 0.413 43 L N 0.337 121.529 121.223 -0.052 0.000 2.191 43 L HA -0.167 4.177 4.340 0.006 0.000 0.212 43 L C 2.671 179.536 176.870 -0.008 0.000 1.103 43 L CA 1.066 55.890 54.840 -0.027 0.000 0.769 43 L CB -0.525 41.521 42.059 -0.022 0.000 0.908 43 L HN 0.238 nan 8.230 nan 0.000 0.438 44 R N 0.068 120.565 120.500 -0.005 0.000 2.153 44 R HA -0.046 4.298 4.340 0.006 0.000 0.218 44 R C 0.504 176.807 176.300 0.005 0.000 1.072 44 R CA 0.803 56.904 56.100 0.001 0.000 0.990 44 R CB 0.330 30.631 30.300 0.003 0.000 0.889 44 R HN 0.180 nan 8.270 nan 0.000 0.452 45 N N -0.171 118.533 118.700 0.006 0.000 2.751 45 N HA 0.108 4.851 4.740 0.006 0.000 0.238 45 N C -2.424 173.094 175.510 0.013 0.000 1.351 45 N CA -1.288 51.769 53.050 0.011 0.000 0.751 45 N CB 1.834 40.330 38.487 0.014 0.000 1.342 45 N HN -0.020 nan 8.380 nan 0.000 0.540 46 P HA -0.003 nan 4.420 nan 0.000 0.234 46 P C 0.036 177.357 177.300 0.035 0.000 1.167 46 P CA 0.836 63.952 63.100 0.027 0.000 0.763 46 P CB 0.283 32.004 31.700 0.035 0.000 0.835 47 N N -0.504 118.211 118.700 0.025 0.000 2.236 47 N HA 0.013 4.756 4.740 0.006 0.000 0.196 47 N C 0.340 175.863 175.510 0.022 0.000 1.114 47 N CA -0.216 52.848 53.050 0.023 0.000 0.859 47 N CB 0.288 38.785 38.487 0.016 0.000 0.982 47 N HN 0.128 nan 8.380 nan 0.000 0.493 48 D N 1.706 122.121 120.400 0.024 0.000 2.313 48 D HA -0.009 4.634 4.640 0.006 0.000 0.239 48 D C 0.856 177.175 176.300 0.031 0.000 1.142 48 D CA -0.118 53.897 54.000 0.025 0.000 0.847 48 D CB 1.161 41.977 40.800 0.026 0.000 1.082 48 D HN 0.345 nan 8.370 nan 0.000 0.480 49 E N 3.180 123.395 120.200 0.025 0.000 2.208 49 E HA -0.140 4.214 4.350 0.006 0.000 0.193 49 E C 1.608 178.228 176.600 0.033 0.000 0.988 49 E CA 0.620 57.035 56.400 0.025 0.000 0.828 49 E CB -0.003 29.702 29.700 0.008 0.000 0.763 49 E HN 0.395 nan 8.360 nan 0.000 0.478 50 A N 1.966 124.807 122.820 0.035 0.000 1.902 50 A HA -0.021 4.303 4.320 0.006 0.000 0.217 50 A C 2.513 180.143 177.584 0.076 0.000 1.181 50 A CA 1.710 53.776 52.037 0.048 0.000 0.623 50 A CB -0.759 18.269 19.000 0.046 0.000 0.818 50 A HN 0.418 nan 8.150 nan 0.000 0.443 51 A N -0.549 122.317 122.820 0.076 0.000 2.067 51 A HA -0.082 4.241 4.320 0.006 0.000 0.219 51 A C 2.047 179.705 177.584 0.123 0.000 1.158 51 A CA 1.218 53.316 52.037 0.101 0.000 0.661 51 A CB -0.353 18.690 19.000 0.071 0.000 0.801 51 A HN 0.534 nan 8.150 nan 0.000 0.452 52 R N 0.190 120.750 120.500 0.100 0.000 2.320 52 R HA 0.090 4.434 4.340 0.006 0.000 0.211 52 R C -0.206 176.201 176.300 0.177 0.000 0.931 52 R CA 0.610 56.778 56.100 0.113 0.000 1.071 52 R CB 0.074 30.430 30.300 0.094 0.000 1.025 52 R HN 0.558 nan 8.270 nan 0.000 0.495 53 S N -0.115 115.687 115.700 0.170 0.000 2.538 53 S HA 0.557 5.031 4.470 0.006 0.000 0.288 53 S C -0.429 174.258 174.600 0.145 0.000 1.108 53 S CA -0.910 57.394 58.200 0.173 0.000 0.971 53 S CB 1.835 65.074 63.200 0.065 0.000 1.041 53 S HN 0.038 nan 8.310 nan 0.000 0.483 54 I N 2.247 122.861 120.570 0.073 0.000 2.410 54 I HA 0.435 4.609 4.170 0.006 0.000 0.286 54 I C 0.214 176.177 176.117 -0.257 0.000 1.009 54 I CA -0.693 60.505 61.300 -0.171 0.000 1.111 54 I CB 1.776 39.460 38.000 -0.526 0.000 1.262 54 I HN 0.643 nan 8.210 nan 0.000 0.443 55 R N 5.542 125.867 120.500 -0.292 0.000 2.370 55 R HA 0.281 4.625 4.340 0.006 0.000 0.309 55 R C 0.978 176.911 176.300 -0.611 0.000 1.059 55 R CA -0.049 55.642 56.100 -0.681 0.000 0.981 55 R CB 0.641 30.650 30.300 -0.485 0.000 0.972 55 R HN 0.701 nan 8.270 nan 0.000 0.437 56 I N 3.402 123.557 120.570 -0.693 0.000 2.264 56 I HA -0.210 3.963 4.170 0.006 0.000 0.248 56 I C 1.943 177.892 176.117 -0.280 0.000 1.111 56 I CA 1.687 62.554 61.300 -0.721 0.000 1.382 56 I CB -0.204 37.535 38.000 -0.436 0.000 1.060 56 I HN 0.854 nan 8.210 nan 0.000 0.418 57 G N 0.594 109.271 108.800 -0.205 0.000 2.848 57 G HA2 -0.140 3.824 3.960 0.006 0.000 0.208 57 G HA3 -0.140 3.824 3.960 0.006 0.000 0.208 57 G C 0.688 175.572 174.900 -0.026 0.000 1.152 57 G CA -0.260 44.797 45.100 -0.071 0.000 0.789 57 G HN 0.365 nan 8.290 nan 0.000 0.531 58 N N 1.170 119.844 118.700 -0.043 0.000 2.353 58 N HA -0.068 4.675 4.740 0.006 0.000 0.248 58 N C 1.928 177.487 175.510 0.083 0.000 1.240 58 N CA 1.025 54.088 53.050 0.022 0.000 0.862 58 N CB 0.931 39.439 38.487 0.036 0.000 1.086 58 N HN 0.133 nan 8.380 nan 0.000 0.453 59 T N 1.732 116.323 114.554 0.060 0.000 2.684 59 T HA -0.159 4.195 4.350 0.006 0.000 0.267 59 T C 1.890 176.629 174.700 0.065 0.000 1.036 59 T CA 1.465 63.597 62.100 0.053 0.000 1.148 59 T CB -0.552 68.334 68.868 0.030 0.000 0.863 59 T HN 0.583 nan 8.240 nan 0.000 0.436 60 A N 1.007 123.875 122.820 0.081 0.000 1.877 60 A HA 0.095 4.419 4.320 0.006 0.000 0.216 60 A C 2.109 179.753 177.584 0.100 0.000 1.186 60 A CA 1.589 53.666 52.037 0.068 0.000 0.620 60 A CB -1.200 17.839 19.000 0.065 0.000 0.822 60 A HN 0.515 nan 8.150 nan 0.000 0.443 61 F N 2.016 121.988 119.950 0.036 0.000 2.075 61 F HA -0.203 4.322 4.527 -0.003 0.000 0.297 61 F C 2.812 178.597 175.800 -0.025 0.000 1.113 61 F CA 2.243 60.251 58.000 0.013 0.000 1.218 61 F CB -0.448 38.538 39.000 -0.023 0.000 0.984 61 F HN 0.312 nan 8.300 nan 0.000 0.472 62 S N -1.280 114.582 115.700 0.270 0.000 2.419 62 S HA -0.194 4.280 4.470 0.006 0.000 0.233 62 S C 1.834 176.431 174.600 -0.006 0.000 1.016 62 S CA 1.521 59.806 58.200 0.141 0.000 0.974 62 S CB -1.400 61.884 63.200 0.139 0.000 0.786 62 S HN 0.624 nan 8.310 nan 0.000 0.492 63 T N -1.406 113.136 114.554 -0.019 0.000 3.015 63 T HA 0.320 4.674 4.350 0.006 0.000 0.250 63 T C 1.649 176.300 174.700 -0.081 0.000 1.057 63 T CA -0.327 61.748 62.100 -0.042 0.000 1.066 63 T CB -0.056 68.800 68.868 -0.020 0.000 0.959 63 T HN 0.427 nan 8.240 nan 0.000 0.488 64 R N -0.216 120.214 120.500 -0.116 0.000 2.344 64 R HA 0.511 4.854 4.340 0.006 0.000 0.209 64 R C 1.535 177.707 176.300 -0.213 0.000 0.886 64 R CA 0.081 56.098 56.100 -0.139 0.000 1.040 64 R CB 0.349 30.579 30.300 -0.116 0.000 1.114 64 R HN 0.309 nan 8.270 nan 0.000 0.547 65 L N -0.829 120.189 121.223 -0.342 0.000 2.641 65 L HA 0.134 4.478 4.340 0.006 0.000 0.207 65 L C 1.790 178.370 176.870 -0.484 0.000 1.049 65 L CA 0.026 54.590 54.840 -0.460 0.000 0.866 65 L CB -0.319 41.336 42.059 -0.674 0.000 1.264 65 L HN 0.015 nan 8.230 nan 0.000 0.483 66 L N 2.514 123.372 121.223 -0.609 0.000 2.021 66 L HA -0.122 4.221 4.340 0.006 0.000 0.215 66 L C -0.514 176.253 176.870 -0.172 0.000 1.074 66 L CA 2.296 56.922 54.840 -0.357 0.000 0.760 66 L CB -1.236 40.715 42.059 -0.181 0.000 0.889 66 L HN 0.171 nan 8.230 nan 0.000 0.433 67 P HA 0.100 nan 4.420 nan 0.000 0.261 67 P C -0.497 176.756 177.300 -0.079 0.000 1.352 67 P CA 0.268 63.318 63.100 -0.083 0.000 0.891 67 P CB 0.279 31.942 31.700 -0.062 0.000 1.383 68 V N 1.602 121.449 119.914 -0.112 0.000 2.370 68 V HA 0.268 4.392 4.120 0.006 0.000 0.283 68 V C 0.882 176.931 176.094 -0.074 0.000 1.023 68 V CA -1.096 61.151 62.300 -0.088 0.000 0.857 68 V CB 1.639 33.394 31.823 -0.112 0.000 0.985 68 V HN 0.067 nan 8.190 nan 0.000 0.443 69 R N 3.476 123.955 120.500 -0.035 0.000 2.504 69 R HA 0.259 4.602 4.340 0.006 0.000 0.291 69 R C 1.326 177.619 176.300 -0.012 0.000 0.974 69 R CA 1.359 57.451 56.100 -0.014 0.000 1.077 69 R CB -0.132 30.171 30.300 0.006 0.000 0.926 69 R HN 1.161 nan 8.270 nan 0.000 0.407 70 G N 2.507 111.300 108.800 -0.013 0.000 2.267 70 G HA2 -0.441 3.523 3.960 0.006 0.000 0.257 70 G HA3 -0.441 3.523 3.960 0.006 0.000 0.257 70 G C 0.870 175.736 174.900 -0.057 0.000 0.998 70 G CA 0.606 45.702 45.100 -0.008 0.000 0.620 70 G HN 0.844 nan 8.290 nan 0.000 0.529 71 A N 0.050 122.805 122.820 -0.107 0.000 1.845 71 A HA 0.217 4.540 4.320 0.006 0.000 0.215 71 A C 2.596 180.041 177.584 -0.232 0.000 1.195 71 A CA 2.969 54.902 52.037 -0.174 0.000 0.616 71 A CB -0.735 18.134 19.000 -0.219 0.000 0.832 71 A HN 1.110 nan 8.150 nan 0.000 0.443 72 V N 0.031 119.775 119.914 -0.285 0.000 2.515 72 V HA -0.209 3.914 4.120 0.006 0.000 0.250 72 V C 2.388 178.130 176.094 -0.585 0.000 1.058 72 V CA 2.244 64.278 62.300 -0.442 0.000 1.064 72 V CB -0.925 30.670 31.823 -0.380 0.000 0.675 72 V HN 0.575 nan 8.190 nan 0.000 0.461 73 E N -0.627 119.421 120.200 -0.252 0.000 2.153 73 E HA -0.190 4.164 4.350 0.006 0.000 0.194 73 E C 2.150 178.745 176.600 -0.007 0.000 0.988 73 E CA 1.558 57.941 56.400 -0.029 0.000 0.811 73 E CB -0.598 29.149 29.700 0.079 0.000 0.746 73 E HN 0.592 nan 8.360 nan 0.000 0.466 74 C N -0.046 119.215 119.300 -0.066 0.000 2.440 74 C HA -0.024 4.440 4.460 0.006 0.000 0.278 74 C C 2.434 177.433 174.990 0.015 0.000 1.295 74 C CA 0.309 59.323 59.018 -0.006 0.000 1.738 74 C CB -0.874 26.846 27.740 -0.034 0.000 1.987 74 C HN 0.413 nan 8.230 nan 0.000 0.492 75 L N -0.361 120.792 121.223 -0.116 0.000 2.083 75 L HA -0.114 4.230 4.340 0.006 0.000 0.209 75 L C 2.412 179.425 176.870 0.238 0.000 1.083 75 L CA 1.419 56.218 54.840 -0.068 0.000 0.752 75 L CB -0.591 41.228 42.059 -0.399 0.000 0.899 75 L HN 0.226 nan 8.230 nan 0.000 0.433 76 F N 0.361 120.413 119.950 0.170 0.000 2.146 76 F HA -0.169 4.361 4.527 0.005 0.000 0.298 76 F C 2.562 178.463 175.800 0.169 0.000 1.096 76 F CA 0.943 59.048 58.000 0.176 0.000 1.275 76 F CB -0.789 38.279 39.000 0.113 0.000 1.008 76 F HN 0.112 nan 8.300 nan 0.000 0.480 77 E N -0.452 119.941 120.200 0.322 0.000 2.204 77 E HA -0.180 4.174 4.350 0.006 0.000 0.194 77 E C 2.214 178.954 176.600 0.233 0.000 0.989 77 E CA 0.832 57.367 56.400 0.225 0.000 0.824 77 E CB -0.211 29.587 29.700 0.163 0.000 0.756 77 E HN 0.404 nan 8.360 nan 0.000 0.477 78 M N -1.275 118.501 119.600 0.294 0.000 2.229 78 M HA -0.048 4.436 4.480 0.006 0.000 0.264 78 M C 1.499 178.068 176.300 0.448 0.000 1.063 78 M CA 1.508 57.012 55.300 0.341 0.000 1.114 78 M CB 0.418 33.261 32.600 0.404 0.000 1.387 78 M HN 0.326 nan 8.290 nan 0.000 0.420 79 G N -1.021 108.044 108.800 0.442 0.000 2.370 79 G HA2 -0.121 3.843 3.960 0.006 0.000 0.174 79 G HA3 -0.121 3.843 3.960 0.006 0.000 0.174 79 G C -0.142 174.883 174.900 0.209 0.000 1.002 79 G CA -0.814 44.440 45.100 0.256 0.000 0.730 79 G HN 0.234 nan 8.290 nan 0.000 0.497 80 F N 1.898 122.073 119.950 0.374 0.000 2.459 80 F HA 0.570 5.102 4.527 0.009 0.000 0.346 80 F C 0.969 176.957 175.800 0.313 0.000 1.128 80 F CA 0.268 58.464 58.000 0.327 0.000 1.268 80 F CB 0.754 39.924 39.000 0.283 0.000 1.161 80 F HN 0.013 nan 8.300 nan 0.000 0.583 81 E N 1.000 121.436 120.200 0.393 0.000 2.248 81 E HA 0.201 4.554 4.350 0.006 0.000 0.267 81 E C -1.140 175.618 176.600 0.264 0.000 0.877 81 E CA -0.943 55.597 56.400 0.232 0.000 0.759 81 E CB 2.151 31.889 29.700 0.062 0.000 1.182 81 E HN 0.521 nan 8.360 nan 0.000 0.418 82 E N 1.514 121.850 120.200 0.228 0.000 2.259 82 E HA 0.397 4.751 4.350 0.006 0.000 0.281 82 E C -0.496 176.164 176.600 0.101 0.000 1.027 82 E CA -0.309 56.221 56.400 0.215 0.000 0.838 82 E CB 0.930 30.802 29.700 0.285 0.000 1.066 82 E HN 0.628 nan 8.360 nan 0.000 0.401 83 G N 2.913 111.768 108.800 0.092 0.000 3.016 83 G HA2 0.104 4.067 3.960 0.006 0.000 0.270 83 G HA3 0.104 4.067 3.960 0.006 0.000 0.270 83 G C 0.044 174.975 174.900 0.051 0.000 1.352 83 G CA -0.352 44.785 45.100 0.062 0.000 1.060 83 G HN 0.588 nan 8.290 nan 0.000 0.538 84 E N -1.068 119.158 120.200 0.044 0.000 2.150 84 E HA -0.034 4.319 4.350 0.006 0.000 0.193 84 E C 2.362 178.975 176.600 0.021 0.000 0.985 84 E CA 2.114 58.533 56.400 0.032 0.000 0.814 84 E CB 0.135 29.852 29.700 0.029 0.000 0.752 84 E HN 0.531 nan 8.360 nan 0.000 0.466 85 T N -3.422 111.164 114.554 0.054 0.000 2.954 85 T HA 0.187 4.541 4.350 0.006 0.000 0.252 85 T C 0.114 174.713 174.700 -0.168 0.000 0.983 85 T CA -0.297 61.798 62.100 -0.008 0.000 0.941 85 T CB 0.125 69.049 68.868 0.093 0.000 1.141 85 T HN -0.039 nan 8.240 nan 0.000 0.500 86 H N -0.514 118.505 119.070 -0.085 0.000 2.946 86 H HA 0.758 5.321 4.556 0.011 0.000 0.365 86 H C -1.618 173.668 175.328 -0.070 0.000 1.197 86 H CA -0.980 54.997 56.048 -0.118 0.000 1.131 86 H CB 1.250 30.974 29.762 -0.064 0.000 1.849 86 H HN -0.002 nan 8.280 nan 0.000 0.555 87 L N 2.261 123.511 121.223 0.044 0.000 2.295 87 L HA 0.376 4.720 4.340 0.006 0.000 0.285 87 L C -0.898 176.166 176.870 0.324 0.000 1.035 87 L CA -0.249 54.684 54.840 0.155 0.000 0.806 87 L CB 0.808 42.878 42.059 0.018 0.000 1.214 87 L HN 0.442 nan 8.230 nan 0.000 0.426 88 I N 3.419 124.192 120.570 0.337 0.000 2.509 88 I HA 0.271 4.444 4.170 0.006 0.000 0.293 88 I C -0.720 175.462 176.117 0.108 0.000 1.020 88 I CA -0.540 60.900 61.300 0.233 0.000 1.088 88 I CB 1.665 39.716 38.000 0.085 0.000 1.267 88 I HN 0.386 nan 8.210 nan 0.000 0.430 89 F N 7.872 127.632 119.950 -0.317 0.000 2.313 89 F HA 0.524 5.053 4.527 0.005 0.000 0.369 89 F C -2.129 173.510 175.800 -0.267 0.000 1.109 89 F CA -2.302 55.344 58.000 -0.591 0.000 1.132 89 F CB 0.850 39.221 39.000 -1.050 0.000 1.291 89 F HN 0.242 nan 8.300 nan 0.000 0.496 90 P HA 0.022 nan 4.420 nan 0.000 0.267 90 P C 0.138 177.248 177.300 -0.318 0.000 1.201 90 P CA 0.113 63.023 63.100 -0.318 0.000 0.775 90 P CB 0.716 32.237 31.700 -0.299 0.000 0.854 91 K N 1.844 122.150 120.400 -0.157 0.000 2.211 91 K HA -0.159 4.165 4.320 0.006 0.000 0.203 91 K C 1.636 178.164 176.600 -0.120 0.000 1.050 91 K CA 1.343 57.574 56.287 -0.093 0.000 0.945 91 K CB -0.113 32.357 32.500 -0.050 0.000 0.732 91 K HN 0.539 nan 8.250 nan 0.000 0.451 92 K N 0.584 120.888 120.400 -0.160 0.000 2.366 92 K HA 0.138 4.461 4.320 0.006 0.000 0.198 92 K C 0.638 177.122 176.600 -0.193 0.000 1.044 92 K CA 0.271 56.474 56.287 -0.140 0.000 0.973 92 K CB 0.084 32.513 32.500 -0.119 0.000 0.767 92 K HN -0.068 nan 8.250 nan 0.000 0.475 93 A N 1.852 124.451 122.820 -0.369 0.000 2.520 93 A HA 0.066 4.390 4.320 0.006 0.000 0.235 93 A C 0.048 177.507 177.584 -0.210 0.000 1.065 93 A CA -0.001 51.738 52.037 -0.498 0.000 0.764 93 A CB 0.368 18.534 19.000 -1.391 0.000 1.002 93 A HN 0.377 nan 8.150 nan 0.000 0.502 94 S N 1.082 116.741 115.700 -0.069 0.000 2.474 94 S HA 0.258 4.732 4.470 0.006 0.000 0.276 94 S C 1.112 175.833 174.600 0.202 0.000 1.227 94 S CA -0.272 57.964 58.200 0.060 0.000 1.050 94 S CB 0.314 63.541 63.200 0.045 0.000 0.939 94 S HN 1.561 nan 8.310 nan 0.000 0.490 95 V N 3.224 123.246 119.914 0.181 0.000 2.809 95 V HA 0.037 4.161 4.120 0.006 0.000 0.256 95 V C 1.801 177.960 176.094 0.109 0.000 1.080 95 V CA 1.345 63.748 62.300 0.172 0.000 1.102 95 V CB -1.093 30.795 31.823 0.109 0.000 0.705 95 V HN 0.763 nan 8.190 nan 0.000 0.475 96 E N 0.955 121.209 120.200 0.089 0.000 2.072 96 E HA -0.194 4.160 4.350 0.006 0.000 0.191 96 E C 2.203 178.849 176.600 0.078 0.000 0.985 96 E CA 1.515 57.955 56.400 0.066 0.000 0.801 96 E CB -0.385 29.345 29.700 0.051 0.000 0.750 96 E HN 0.692 nan 8.360 nan 0.000 0.452 97 Q N 0.569 120.428 119.800 0.099 0.000 2.079 97 Q HA -0.132 4.212 4.340 0.006 0.000 0.200 97 Q C 2.006 178.085 176.000 0.132 0.000 0.974 97 Q CA 1.017 56.886 55.803 0.109 0.000 0.840 97 Q CB -0.290 28.517 28.738 0.116 0.000 0.898 97 Q HN 0.320 nan 8.270 nan 0.000 0.430 98 L N 0.433 121.754 121.223 0.164 0.000 2.012 98 L HA -0.189 4.154 4.340 0.006 0.000 0.210 98 L C 2.326 179.238 176.870 0.070 0.000 1.073 98 L CA 2.417 57.331 54.840 0.123 0.000 0.748 98 L CB -0.918 41.158 42.059 0.028 0.000 0.891 98 L HN 0.378 nan 8.230 nan 0.000 0.431 99 Q N -0.021 119.813 119.800 0.056 0.000 2.124 99 Q HA -0.255 4.089 4.340 0.006 0.000 0.202 99 Q C 2.304 178.333 176.000 0.047 0.000 0.977 99 Q CA 2.164 57.992 55.803 0.041 0.000 0.850 99 Q CB -0.320 28.439 28.738 0.035 0.000 0.901 99 Q HN 0.588 nan 8.270 nan 0.000 0.429 100 K N -0.369 120.065 120.400 0.058 0.000 2.026 100 K HA -0.138 4.186 4.320 0.006 0.000 0.208 100 K C 1.690 178.326 176.600 0.060 0.000 1.048 100 K CA 1.519 57.840 56.287 0.056 0.000 0.929 100 K CB -0.136 32.400 32.500 0.060 0.000 0.713 100 K HN 0.250 nan 8.250 nan 0.000 0.439 101 I N 1.585 122.200 120.570 0.074 0.000 2.353 101 I HA -0.181 3.993 4.170 0.006 0.000 0.248 101 I C 2.567 178.722 176.117 0.063 0.000 1.119 101 I CA 0.978 62.324 61.300 0.077 0.000 1.417 101 I CB -1.276 36.785 38.000 0.102 0.000 1.078 101 I HN 0.313 nan 8.210 nan 0.000 0.421 102 R N 1.482 122.016 120.500 0.056 0.000 2.083 102 R HA -0.202 4.141 4.340 0.006 0.000 0.237 102 R C 1.617 177.938 176.300 0.036 0.000 1.137 102 R CA 1.893 58.017 56.100 0.039 0.000 0.951 102 R CB -0.382 29.936 30.300 0.030 0.000 0.851 102 R HN 0.337 nan 8.270 nan 0.000 0.434 103 D N 0.508 120.931 120.400 0.038 0.000 2.144 103 D HA -0.100 4.543 4.640 0.006 0.000 0.200 103 D C 2.059 178.386 176.300 0.046 0.000 0.978 103 D CA 0.751 54.773 54.000 0.037 0.000 0.833 103 D CB -0.171 40.650 40.800 0.033 0.000 0.961 103 D HN 0.247 nan 8.370 nan 0.000 0.470 104 L N 0.422 121.677 121.223 0.052 0.000 2.191 104 L HA -0.090 4.254 4.340 0.006 0.000 0.212 104 L C 2.343 179.262 176.870 0.081 0.000 1.103 104 L CA 0.532 55.408 54.840 0.060 0.000 0.769 104 L CB -0.134 41.961 42.059 0.061 0.000 0.908 104 L HN 0.028 nan 8.230 nan 0.000 0.438 105 I N -0.586 120.032 120.570 0.079 0.000 2.339 105 I HA -0.163 4.011 4.170 0.006 0.000 0.245 105 I C 2.781 178.969 176.117 0.119 0.000 1.096 105 I CA 0.881 62.243 61.300 0.102 0.000 1.408 105 I CB -0.397 37.621 38.000 0.030 0.000 1.092 105 I HN 0.130 nan 8.210 nan 0.000 0.423 106 A N 1.767 124.628 122.820 0.069 0.000 1.940 106 A HA -0.212 4.112 4.320 0.006 0.000 0.219 106 A C 2.240 179.870 177.584 0.077 0.000 1.176 106 A CA 1.940 54.014 52.037 0.062 0.000 0.631 106 A CB -1.086 17.935 19.000 0.034 0.000 0.814 106 A HN 0.636 nan 8.150 nan 0.000 0.446 107 I N -3.901 116.711 120.570 0.069 0.000 3.176 107 I HA -0.015 4.159 4.170 0.006 0.000 0.275 107 I C 0.983 177.132 176.117 0.054 0.000 1.298 107 I CA 1.194 62.526 61.300 0.052 0.000 1.445 107 I CB -0.144 37.878 38.000 0.037 0.000 1.075 107 I HN 0.049 nan 8.210 nan 0.000 0.482 108 E N 1.668 121.929 120.200 0.102 0.000 2.481 108 E HA 0.197 4.551 4.350 0.006 0.000 0.198 108 E C 0.548 177.191 176.600 0.071 0.000 1.027 108 E CA 0.029 56.461 56.400 0.054 0.000 0.900 108 E CB 0.289 30.040 29.700 0.084 0.000 0.993 108 E HN 0.623 nan 8.360 nan 0.000 0.482 109 R N 0.000 120.617 120.500 0.195 0.000 2.786 109 R HA 0.000 4.344 4.340 0.006 0.000 0.208 109 R CA 0.000 56.236 56.100 0.226 0.000 0.921 109 R CB 0.000 30.417 30.300 0.195 0.000 0.687 109 R HN 0.000 nan 8.270 nan 0.000 0.535