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 1r4c_1_B DATA FIRST_RESID 11 DATA SEQUENCE GGPMDASVEE EGVRRALDFA VGEYNKASND MYHSRALQVV RARKQIVAGV DATA SEQUENCE NYFLDVELGR TTcTKTQPNL DNcPFHDQPH LKRKAFcSFQ IYAVPWQGTM DATA SEQUENCE TLSKSTcQDA 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 3.956 3.960 -0.007 0.000 0.244 11 G C 0.000 174.920 174.900 0.033 0.000 0.946 11 G CA 0.000 45.115 45.100 0.025 0.000 0.502 12 G N 0.762 109.581 108.800 0.032 0.000 2.590 12 G HA2 0.453 4.409 3.960 -0.007 0.000 0.276 12 G HA3 0.453 4.409 3.960 -0.007 0.000 0.276 12 G C -1.974 172.945 174.900 0.032 0.000 1.337 12 G CA -0.470 44.651 45.100 0.035 0.000 1.030 12 G HN 0.167 nan 8.290 nan 0.000 0.534 13 P HA 0.184 nan 4.420 nan 0.000 0.269 13 P C 0.259 177.573 177.300 0.022 0.000 1.209 13 P CA 0.221 63.338 63.100 0.029 0.000 0.776 13 P CB 0.637 32.353 31.700 0.028 0.000 0.876 14 M N -0.131 119.481 119.600 0.020 0.000 2.494 14 M HA 0.498 4.973 4.480 -0.007 0.000 0.300 14 M C -0.280 176.029 176.300 0.014 0.000 1.189 14 M CA -0.731 54.578 55.300 0.015 0.000 0.982 14 M CB 0.645 33.253 32.600 0.013 0.000 1.534 14 M HN 0.015 nan 8.290 nan 0.000 0.488 15 D N 0.867 121.274 120.400 0.011 0.000 2.368 15 D HA 0.637 5.273 4.640 -0.007 0.000 0.240 15 D C -0.625 175.681 176.300 0.010 0.000 1.169 15 D CA 0.440 54.446 54.000 0.010 0.000 0.906 15 D CB 1.316 42.121 40.800 0.008 0.000 1.187 15 D HN 0.796 nan 8.370 nan 0.000 0.435 16 A N 0.171 122.997 122.820 0.010 0.000 2.557 16 A HA 0.731 5.046 4.320 -0.007 0.000 0.292 16 A C -1.061 176.528 177.584 0.009 0.000 1.139 16 A CA -0.456 51.587 52.037 0.010 0.000 0.665 16 A CB 1.380 20.387 19.000 0.012 0.000 1.285 16 A HN 0.592 nan 8.150 nan 0.000 0.433 17 S N -1.373 114.332 115.700 0.009 0.000 2.570 17 S HA 0.505 4.971 4.470 -0.007 0.000 0.270 17 S C 0.763 175.368 174.600 0.009 0.000 1.149 17 S CA 0.033 58.238 58.200 0.008 0.000 0.837 17 S CB 0.698 63.902 63.200 0.006 0.000 1.124 17 S HN 2.104 nan 8.310 nan 0.000 0.465 18 V N -0.944 118.975 119.914 0.008 0.000 2.568 18 V HA -0.079 4.037 4.120 -0.007 0.000 0.253 18 V C 1.568 177.667 176.094 0.010 0.000 1.072 18 V CA 2.007 64.313 62.300 0.010 0.000 1.084 18 V CB -1.493 30.335 31.823 0.008 0.000 0.676 18 V HN 0.923 nan 8.190 nan 0.000 0.469 19 E N 0.675 120.879 120.200 0.008 0.000 2.482 19 E HA 0.036 4.381 4.350 -0.007 0.000 0.200 19 E C 0.334 176.939 176.600 0.008 0.000 1.147 19 E CA 0.205 56.609 56.400 0.007 0.000 0.912 19 E CB -0.130 29.573 29.700 0.006 0.000 0.938 19 E HN 0.765 nan 8.360 nan 0.000 0.519 20 E N 0.186 120.392 120.200 0.009 0.000 2.222 20 E HA 0.057 4.403 4.350 -0.007 0.000 0.267 20 E C 0.312 176.919 176.600 0.011 0.000 0.884 20 E CA -0.286 56.120 56.400 0.009 0.000 0.764 20 E CB 1.674 31.379 29.700 0.009 0.000 1.169 20 E HN 0.080 nan 8.360 nan 0.000 0.413 21 E N 2.776 122.982 120.200 0.010 0.000 2.058 21 E HA -0.189 4.157 4.350 -0.007 0.000 0.194 21 E C 1.617 178.225 176.600 0.012 0.000 0.997 21 E CA 1.702 58.108 56.400 0.011 0.000 0.801 21 E CB -0.092 29.613 29.700 0.008 0.000 0.746 21 E HN 0.761 nan 8.360 nan 0.000 0.450 22 G N 0.552 109.357 108.800 0.009 0.000 2.422 22 G HA2 -0.214 3.741 3.960 -0.007 0.000 0.218 22 G HA3 -0.214 3.741 3.960 -0.007 0.000 0.218 22 G C 1.655 176.563 174.900 0.014 0.000 1.146 22 G CA 0.932 46.036 45.100 0.007 0.000 0.769 22 G HN 0.246 nan 8.290 nan 0.000 0.547 23 V N 0.352 120.277 119.914 0.017 0.000 2.358 23 V HA -0.102 4.014 4.120 -0.007 0.000 0.246 23 V C 2.755 178.867 176.094 0.031 0.000 1.047 23 V CA 1.983 64.296 62.300 0.023 0.000 1.035 23 V CB -0.449 31.385 31.823 0.018 0.000 0.658 23 V HN 0.342 nan 8.190 nan 0.000 0.452 24 R N -0.034 120.482 120.500 0.027 0.000 2.081 24 R HA -0.181 4.155 4.340 -0.007 0.000 0.235 24 R C 2.542 178.870 176.300 0.047 0.000 1.131 24 R CA 1.814 57.933 56.100 0.033 0.000 0.960 24 R CB -0.229 30.087 30.300 0.027 0.000 0.856 24 R HN 0.439 nan 8.270 nan 0.000 0.436 25 R N -0.103 120.423 120.500 0.043 0.000 2.075 25 R HA -0.083 4.252 4.340 -0.007 0.000 0.232 25 R C 2.036 178.389 176.300 0.088 0.000 1.126 25 R CA 1.543 57.677 56.100 0.055 0.000 0.963 25 R CB -0.280 30.036 30.300 0.027 0.000 0.858 25 R HN 0.263 nan 8.270 nan 0.000 0.435 26 A N 1.002 123.865 122.820 0.071 0.000 1.972 26 A HA -0.139 4.177 4.320 -0.007 0.000 0.219 26 A C 2.026 179.706 177.584 0.160 0.000 1.169 26 A CA 1.235 53.339 52.037 0.111 0.000 0.635 26 A CB -0.515 18.524 19.000 0.065 0.000 0.810 26 A HN 0.422 nan 8.150 nan 0.000 0.446 27 L N -0.144 121.139 121.223 0.100 0.000 2.044 27 L HA -0.111 4.224 4.340 -0.007 0.000 0.205 27 L C 1.644 178.563 176.870 0.081 0.000 1.075 27 L CA 2.438 57.322 54.840 0.074 0.000 0.747 27 L CB -0.554 41.529 42.059 0.040 0.000 0.903 27 L HN 0.282 nan 8.230 nan 0.000 0.435 28 D N -0.640 119.817 120.400 0.096 0.000 2.123 28 D HA -0.256 4.380 4.640 -0.007 0.000 0.196 28 D C 2.003 178.382 176.300 0.131 0.000 0.992 28 D CA 1.722 55.781 54.000 0.098 0.000 0.833 28 D CB -0.362 40.497 40.800 0.097 0.000 0.954 28 D HN 0.443 nan 8.370 nan 0.000 0.455 29 F N 1.670 121.637 119.950 0.028 0.000 2.102 29 F HA -0.148 4.376 4.527 -0.005 0.000 0.298 29 F C 2.209 178.031 175.800 0.037 0.000 1.105 29 F CA 1.680 59.699 58.000 0.031 0.000 1.239 29 F CB -0.331 38.683 39.000 0.024 0.000 0.991 29 F HN -0.058 nan 8.300 nan 0.000 0.474 30 A N 0.114 122.950 122.820 0.027 0.000 1.883 30 A HA -0.149 4.167 4.320 -0.007 0.000 0.217 30 A C 2.311 179.839 177.584 -0.092 0.000 1.186 30 A CA 2.179 54.168 52.037 -0.080 0.000 0.624 30 A CB -1.456 17.573 19.000 0.048 0.000 0.822 30 A HN 0.299 nan 8.150 nan 0.000 0.444 31 V N -0.000 119.885 119.914 -0.048 0.000 2.343 31 V HA -0.200 3.915 4.120 -0.007 0.000 0.247 31 V C 2.832 178.910 176.094 -0.026 0.000 1.051 31 V CA 1.998 64.271 62.300 -0.045 0.000 1.036 31 V CB -1.547 30.243 31.823 -0.054 0.000 0.654 31 V HN 0.629 nan 8.190 nan 0.000 0.451 32 G N -0.604 108.164 108.800 -0.055 0.000 2.440 32 G HA2 -0.322 3.633 3.960 -0.007 0.000 0.218 32 G HA3 -0.322 3.633 3.960 -0.007 0.000 0.218 32 G C 1.528 176.356 174.900 -0.120 0.000 1.154 32 G CA 1.147 46.214 45.100 -0.055 0.000 0.767 32 G HN 0.538 nan 8.290 nan 0.000 0.552 33 E N -0.687 119.360 120.200 -0.256 0.000 2.107 33 E HA -0.081 4.265 4.350 -0.007 0.000 0.191 33 E C 1.986 178.516 176.600 -0.116 0.000 0.982 33 E CA 0.548 56.789 56.400 -0.266 0.000 0.809 33 E CB -0.407 29.004 29.700 -0.483 0.000 0.756 33 E HN 0.518 nan 8.360 nan 0.000 0.459 34 Y N 1.038 121.235 120.300 -0.173 0.000 2.145 34 Y HA -0.223 4.328 4.550 0.001 0.000 0.286 34 Y C 1.850 177.686 175.900 -0.108 0.000 1.145 34 Y CA 2.017 60.045 58.100 -0.121 0.000 1.148 34 Y CB -0.222 38.172 38.460 -0.111 0.000 0.981 34 Y HN 0.089 nan 8.280 nan 0.000 0.507 35 N N 0.835 119.573 118.700 0.063 0.000 2.120 35 N HA -0.197 4.538 4.740 -0.007 0.000 0.188 35 N C 1.801 177.264 175.510 -0.077 0.000 1.024 35 N CA 1.992 55.034 53.050 -0.013 0.000 0.852 35 N CB -0.408 38.068 38.487 -0.019 0.000 1.003 35 N HN 0.626 nan 8.380 nan 0.000 0.424 36 K N 0.490 120.846 120.400 -0.072 0.000 2.211 36 K HA 0.115 4.431 4.320 -0.007 0.000 0.203 36 K C 1.808 178.350 176.600 -0.097 0.000 1.050 36 K CA 1.273 57.521 56.287 -0.066 0.000 0.945 36 K CB -0.030 32.439 32.500 -0.051 0.000 0.732 36 K HN -0.006 nan 8.250 nan 0.000 0.451 37 A N 1.662 124.393 122.820 -0.149 0.000 2.072 37 A HA 0.031 4.347 4.320 -0.007 0.000 0.216 37 A C 1.286 178.750 177.584 -0.200 0.000 1.156 37 A CA 0.517 52.456 52.037 -0.163 0.000 0.701 37 A CB -0.298 18.596 19.000 -0.177 0.000 0.816 37 A HN 0.527 nan 8.150 nan 0.000 0.458 38 S N -0.533 115.008 115.700 -0.266 0.000 2.614 38 S HA 0.216 4.682 4.470 -0.007 0.000 0.265 38 S C 0.145 174.669 174.600 -0.127 0.000 1.303 38 S CA -0.052 57.998 58.200 -0.249 0.000 1.000 38 S CB 0.446 63.456 63.200 -0.316 0.000 0.935 38 S HN 0.408 nan 8.310 nan 0.000 0.551 39 N N 0.265 118.909 118.700 -0.094 0.000 2.268 39 N HA 0.135 4.871 4.740 -0.007 0.000 0.204 39 N C -0.929 174.562 175.510 -0.033 0.000 1.124 39 N CA -0.115 52.901 53.050 -0.055 0.000 0.838 39 N CB 0.192 38.652 38.487 -0.045 0.000 0.994 39 N HN 0.595 nan 8.380 nan 0.000 0.489 40 D N 1.266 121.653 120.400 -0.021 0.000 2.304 40 D HA 0.043 4.679 4.640 -0.007 0.000 0.250 40 D C 1.281 177.579 176.300 -0.002 0.000 1.107 40 D CA -0.273 53.740 54.000 0.022 0.000 0.885 40 D CB 0.928 41.775 40.800 0.078 0.000 1.192 40 D HN 0.138 nan 8.370 nan 0.000 0.436 41 M N 1.473 121.039 119.600 -0.057 0.000 2.492 41 M HA 0.045 4.521 4.480 -0.007 0.000 0.262 41 M C -0.319 175.878 176.300 -0.172 0.000 1.090 41 M CA 0.486 55.691 55.300 -0.159 0.000 1.110 41 M CB -0.011 32.423 32.600 -0.276 0.000 1.407 41 M HN 0.104 nan 8.290 nan 0.000 0.470 42 Y N 0.776 121.103 120.300 0.046 0.000 2.352 42 Y HA 0.366 4.911 4.550 -0.009 0.000 0.326 42 Y C 0.202 176.169 175.900 0.111 0.000 1.166 42 Y CA -0.923 57.222 58.100 0.075 0.000 1.182 42 Y CB 0.443 38.941 38.460 0.063 0.000 1.216 42 Y HN 0.119 nan 8.280 nan 0.000 0.474 43 H N 0.504 119.702 119.070 0.212 0.000 2.683 43 H HA 0.412 4.965 4.556 -0.005 0.000 0.339 43 H C -0.676 174.730 175.328 0.129 0.000 1.081 43 H CA 0.061 56.192 56.048 0.138 0.000 1.432 43 H CB 0.694 30.515 29.762 0.098 0.000 1.462 43 H HN 0.600 nan 8.280 nan 0.000 0.557 44 S N 3.791 119.343 115.700 -0.247 0.000 2.578 44 S HA 0.555 5.021 4.470 -0.007 0.000 0.301 44 S C -0.792 173.593 174.600 -0.358 0.000 1.091 44 S CA -0.973 57.128 58.200 -0.165 0.000 1.032 44 S CB 1.113 64.287 63.200 -0.043 0.000 1.064 44 S HN 0.811 nan 8.310 nan 0.000 0.508 45 R N 0.106 120.530 120.500 -0.127 0.000 2.781 45 R HA 0.792 5.127 4.340 -0.007 0.000 0.269 45 R C -1.129 175.128 176.300 -0.071 0.000 1.025 45 R CA -1.148 54.916 56.100 -0.059 0.000 0.914 45 R CB 0.962 31.330 30.300 0.113 0.000 1.236 45 R HN 0.556 nan 8.270 nan 0.000 0.465 46 A N 1.535 124.322 122.820 -0.053 0.000 2.522 46 A HA 0.164 4.480 4.320 -0.007 0.000 0.256 46 A C 0.476 178.040 177.584 -0.034 0.000 1.086 46 A CA -0.444 51.559 52.037 -0.056 0.000 0.763 46 A CB 0.197 19.175 19.000 -0.036 0.000 1.024 46 A HN 0.626 nan 8.150 nan 0.000 0.502 47 L N 1.164 122.361 121.223 -0.043 0.000 2.221 47 L HA 0.235 4.571 4.340 -0.007 0.000 0.202 47 L C 0.932 177.787 176.870 -0.024 0.000 1.074 47 L CA 1.802 56.624 54.840 -0.030 0.000 0.795 47 L CB -0.336 41.702 42.059 -0.035 0.000 0.960 47 L HN 0.851 nan 8.230 nan 0.000 0.458 48 Q N -0.879 118.903 119.800 -0.030 0.000 2.378 48 Q HA 0.322 4.658 4.340 -0.007 0.000 0.262 48 Q C -1.838 174.148 176.000 -0.024 0.000 0.978 48 Q CA -0.412 55.378 55.803 -0.022 0.000 0.918 48 Q CB 1.970 30.697 28.738 -0.018 0.000 1.415 48 Q HN -0.147 nan 8.270 nan 0.000 0.409 49 V N 4.757 124.661 119.914 -0.016 0.000 2.408 49 V HA 0.100 4.216 4.120 -0.007 0.000 0.267 49 V C 1.113 177.200 176.094 -0.011 0.000 1.047 49 V CA 0.216 62.507 62.300 -0.014 0.000 0.937 49 V CB 0.886 32.705 31.823 -0.007 0.000 0.999 49 V HN 0.741 nan 8.190 nan 0.000 0.472 50 V N 2.503 122.409 119.914 -0.012 0.000 3.354 50 V HA 0.393 4.508 4.120 -0.007 0.000 0.258 50 V C 0.785 176.877 176.094 -0.004 0.000 1.159 50 V CA 0.475 62.770 62.300 -0.008 0.000 1.125 50 V CB -0.264 31.552 31.823 -0.010 0.000 0.774 50 V HN 0.771 nan 8.190 nan 0.000 0.464 51 R N 0.182 120.681 120.500 -0.002 0.000 2.536 51 R HA 0.689 5.024 4.340 -0.007 0.000 0.269 51 R C -1.736 174.566 176.300 0.004 0.000 1.113 51 R CA 0.273 56.374 56.100 0.002 0.000 0.948 51 R CB 1.978 32.279 30.300 0.003 0.000 1.237 51 R HN 0.417 nan 8.270 nan 0.000 0.441 52 A N 4.843 127.668 122.820 0.007 0.000 2.375 52 A HA 0.725 5.040 4.320 -0.007 0.000 0.295 52 A C -1.033 176.559 177.584 0.012 0.000 1.066 52 A CA -0.812 51.231 52.037 0.010 0.000 0.722 52 A CB 1.316 20.322 19.000 0.010 0.000 1.206 52 A HN 0.605 nan 8.150 nan 0.000 0.435 53 R N 1.190 121.699 120.500 0.015 0.000 2.837 53 R HA 0.686 5.022 4.340 -0.007 0.000 0.271 53 R C -1.016 175.296 176.300 0.019 0.000 0.993 53 R CA -0.645 55.465 56.100 0.016 0.000 0.931 53 R CB 2.647 32.958 30.300 0.017 0.000 1.206 53 R HN 0.946 nan 8.270 nan 0.000 0.474 54 K N 0.130 120.542 120.400 0.019 0.000 2.532 54 K HA 0.463 4.778 4.320 -0.007 0.000 0.265 54 K C -1.343 175.272 176.600 0.024 0.000 0.948 54 K CA -0.944 55.355 56.287 0.021 0.000 0.842 54 K CB 2.896 35.407 32.500 0.017 0.000 1.392 54 K HN 0.464 nan 8.250 nan 0.000 0.436 55 Q N 2.390 122.207 119.800 0.029 0.000 2.295 55 Q HA 0.354 4.689 4.340 -0.007 0.000 0.268 55 Q C -1.859 174.167 176.000 0.043 0.000 1.010 55 Q CA -0.822 55.004 55.803 0.038 0.000 0.856 55 Q CB 2.231 30.997 28.738 0.046 0.000 1.349 55 Q HN 0.824 nan 8.270 nan 0.000 0.412 56 I N 4.225 124.822 120.570 0.045 0.000 2.396 56 I HA 0.563 4.729 4.170 -0.007 0.000 0.292 56 I C -0.892 175.275 176.117 0.083 0.000 0.999 56 I CA -0.489 60.842 61.300 0.052 0.000 1.310 56 I CB 1.133 39.155 38.000 0.036 0.000 1.404 56 I HN 0.464 nan 8.210 nan 0.000 0.496 57 V N 4.294 124.275 119.914 0.111 0.000 2.962 57 V HA 1.010 5.126 4.120 -0.007 0.000 0.313 57 V C -0.579 175.650 176.094 0.225 0.000 1.099 57 V CA -0.438 61.972 62.300 0.183 0.000 0.971 57 V CB 1.194 33.135 31.823 0.195 0.000 1.028 57 V HN 0.958 nan 8.190 nan 0.000 0.430 58 A N 1.213 124.239 122.820 0.344 0.000 2.454 58 A HA 1.099 5.415 4.320 -0.007 0.000 0.302 58 A C 0.027 177.889 177.584 0.463 0.000 1.079 58 A CA -0.103 52.166 52.037 0.386 0.000 0.731 58 A CB 1.765 20.955 19.000 0.316 0.000 1.299 58 A HN 2.333 nan 8.150 nan 0.000 0.413 59 G N -1.135 107.824 108.800 0.265 0.000 2.554 59 G HA2 0.590 4.546 3.960 -0.007 0.000 0.306 59 G HA3 0.590 4.546 3.960 -0.007 0.000 0.306 59 G C -1.911 172.922 174.900 -0.112 0.000 1.320 59 G CA -0.213 44.796 45.100 -0.152 0.000 0.800 59 G HN 1.276 nan 8.290 nan 0.000 0.481 60 V N 1.082 120.787 119.914 -0.347 0.000 2.588 60 V HA 0.490 4.606 4.120 -0.007 0.000 0.304 60 V C -0.956 174.886 176.094 -0.420 0.000 1.042 60 V CA -1.226 60.877 62.300 -0.330 0.000 0.877 60 V CB 1.811 33.386 31.823 -0.413 0.000 0.996 60 V HN 0.590 nan 8.190 nan 0.000 0.425 61 N N 2.612 121.103 118.700 -0.348 0.000 2.438 61 N HA 0.467 5.203 4.740 -0.007 0.000 0.282 61 N C -1.276 173.811 175.510 -0.706 0.000 1.037 61 N CA -0.206 52.569 53.050 -0.458 0.000 0.942 61 N CB 1.289 39.489 38.487 -0.479 0.000 1.136 61 N HN 0.552 nan 8.380 nan 0.000 0.481 62 Y N 1.889 121.956 120.300 -0.388 0.000 2.331 62 Y HA 0.392 4.937 4.550 -0.008 0.000 0.338 62 Y C -0.343 175.358 175.900 -0.331 0.000 0.976 62 Y CA -0.646 57.312 58.100 -0.236 0.000 1.137 62 Y CB 0.639 39.035 38.460 -0.106 0.000 1.172 62 Y HN 0.324 nan 8.280 nan 0.000 0.478 63 F N 4.631 124.696 119.950 0.191 0.000 2.361 63 F HA 0.520 5.043 4.527 -0.008 0.000 0.364 63 F C -0.560 175.332 175.800 0.155 0.000 1.117 63 F CA -0.743 57.348 58.000 0.152 0.000 1.071 63 F CB 0.690 39.747 39.000 0.095 0.000 1.188 63 F HN 0.171 nan 8.300 nan 0.000 0.464 64 L N 4.073 125.480 121.223 0.307 0.000 2.349 64 L HA 0.453 4.789 4.340 -0.007 0.000 0.278 64 L C -0.842 176.129 176.870 0.168 0.000 0.996 64 L CA -0.723 54.261 54.840 0.239 0.000 0.825 64 L CB 1.673 43.891 42.059 0.265 0.000 1.243 64 L HN 0.474 nan 8.230 nan 0.000 0.412 65 D N 3.857 124.330 120.400 0.122 0.000 2.329 65 D HA 0.430 5.065 4.640 -0.007 0.000 0.232 65 D C -0.653 175.691 176.300 0.073 0.000 1.088 65 D CA -0.073 53.967 54.000 0.066 0.000 0.835 65 D CB 2.881 43.730 40.800 0.082 0.000 1.078 65 D HN 0.081 nan 8.370 nan 0.000 0.495 66 V N 2.069 121.991 119.914 0.013 0.000 2.709 66 V HA 0.227 4.342 4.120 -0.007 0.000 0.308 66 V C 0.045 176.064 176.094 -0.125 0.000 1.062 66 V CA -0.911 61.396 62.300 0.010 0.000 0.901 66 V CB 2.641 34.535 31.823 0.120 0.000 1.003 66 V HN 0.418 nan 8.190 nan 0.000 0.425 67 E N 4.116 124.180 120.200 -0.227 0.000 2.146 67 E HA 0.561 4.907 4.350 -0.007 0.000 0.282 67 E C -1.418 175.000 176.600 -0.303 0.000 0.989 67 E CA -0.440 55.614 56.400 -0.576 0.000 0.799 67 E CB 1.068 30.269 29.700 -0.832 0.000 1.088 67 E HN 0.566 nan 8.360 nan 0.000 0.397 68 L N 3.137 124.207 121.223 -0.254 0.000 2.325 68 L HA 0.639 4.975 4.340 -0.007 0.000 0.278 68 L C 0.475 177.288 176.870 -0.095 0.000 1.023 68 L CA -0.930 53.866 54.840 -0.073 0.000 0.811 68 L CB 1.890 43.964 42.059 0.026 0.000 1.249 68 L HN 0.586 nan 8.230 nan 0.000 0.431 69 G N 1.167 109.986 108.800 0.031 0.000 2.495 69 G HA2 0.457 4.412 3.960 -0.007 0.000 0.318 69 G HA3 0.457 4.412 3.960 -0.007 0.000 0.318 69 G C -1.121 173.992 174.900 0.356 0.000 1.257 69 G CA -0.663 44.454 45.100 0.028 0.000 0.962 69 G HN 0.542 nan 8.290 nan 0.000 0.483 70 R N 0.891 121.558 120.500 0.278 0.000 2.370 70 R HA 0.321 4.657 4.340 -0.007 0.000 0.309 70 R C 0.705 177.254 176.300 0.415 0.000 1.059 70 R CA 0.019 56.297 56.100 0.297 0.000 0.981 70 R CB 0.328 30.763 30.300 0.224 0.000 0.972 70 R HN 0.635 nan 8.270 nan 0.000 0.437 71 T N -0.156 114.522 114.554 0.206 0.000 2.912 71 T HA 0.113 4.459 4.350 -0.007 0.000 0.280 71 T C 1.316 175.927 174.700 -0.149 0.000 0.989 71 T CA -0.327 61.743 62.100 -0.050 0.000 0.995 71 T CB 1.625 70.343 68.868 -0.250 0.000 1.077 71 T HN 0.632 nan 8.240 nan 0.000 0.531 72 T N -1.959 112.337 114.554 -0.430 0.000 3.148 72 T HA 0.146 4.492 4.350 -0.007 0.000 0.253 72 T C 0.801 175.392 174.700 -0.182 0.000 1.134 72 T CA -0.382 61.408 62.100 -0.516 0.000 1.051 72 T CB -1.041 67.534 68.868 -0.489 0.000 0.959 72 T HN 0.613 nan 8.240 nan 0.000 0.525 73 c N 3.654 122.174 118.600 -0.134 0.000 2.463 73 c HA 0.633 5.199 4.570 -0.007 0.000 0.380 73 c C 1.427 175.501 174.090 -0.027 0.000 1.264 73 c CA -0.810 55.473 56.329 -0.078 0.000 2.161 73 c CB 0.538 42.994 42.510 -0.091 0.000 2.515 73 c HN 0.715 nan 8.230 nan 0.000 0.565 74 T N 0.994 115.539 114.554 -0.014 0.000 2.874 74 T HA 0.230 4.576 4.350 -0.007 0.000 0.281 74 T C 1.043 175.740 174.700 -0.004 0.000 0.994 74 T CA -0.553 61.549 62.100 0.005 0.000 1.015 74 T CB 0.705 69.577 68.868 0.007 0.000 1.028 74 T HN 0.636 nan 8.240 nan 0.000 0.523 75 K N 0.651 121.052 120.400 0.002 0.000 2.209 75 K HA -0.068 4.248 4.320 -0.007 0.000 0.204 75 K C 1.842 178.437 176.600 -0.009 0.000 1.048 75 K CA 1.558 57.843 56.287 -0.004 0.000 0.940 75 K CB -0.760 31.740 32.500 0.001 0.000 0.729 75 K HN 0.905 nan 8.250 nan 0.000 0.451 76 T N -1.037 113.513 114.554 -0.008 0.000 3.332 76 T HA 0.190 4.535 4.350 -0.007 0.000 0.246 76 T C 0.226 174.917 174.700 -0.014 0.000 0.943 76 T CA -0.377 61.717 62.100 -0.010 0.000 0.922 76 T CB 0.007 68.871 68.868 -0.006 0.000 1.086 76 T HN 0.003 nan 8.240 nan 0.000 0.590 77 Q N 1.249 121.037 119.800 -0.020 0.000 2.375 77 Q HA 0.445 4.781 4.340 -0.007 0.000 0.271 77 Q C -2.708 173.275 176.000 -0.029 0.000 1.074 77 Q CA -2.441 53.347 55.803 -0.025 0.000 0.808 77 Q CB 2.170 30.889 28.738 -0.031 0.000 1.327 77 Q HN 0.201 nan 8.270 nan 0.000 0.441 78 P HA -0.105 nan 4.420 nan 0.000 0.267 78 P C -0.948 176.329 177.300 -0.039 0.000 1.201 78 P CA 0.549 63.630 63.100 -0.031 0.000 0.775 78 P CB 0.278 31.961 31.700 -0.028 0.000 0.854 79 N N 0.043 118.719 118.700 -0.040 0.000 2.714 79 N HA -0.191 4.545 4.740 -0.007 0.000 0.253 79 N C 0.863 176.339 175.510 -0.057 0.000 1.024 79 N CA 0.087 53.108 53.050 -0.048 0.000 0.726 79 N CB -1.017 37.440 38.487 -0.050 0.000 0.908 79 N HN 0.467 nan 8.380 nan 0.000 0.542 80 L N -3.275 117.918 121.223 -0.050 0.000 2.261 80 L HA -0.075 4.261 4.340 -0.007 0.000 0.216 80 L C 1.432 178.268 176.870 -0.058 0.000 1.114 80 L CA 1.696 56.507 54.840 -0.049 0.000 0.777 80 L CB -0.140 41.895 42.059 -0.039 0.000 0.910 80 L HN 0.232 nan 8.230 nan 0.000 0.440 81 D N -0.353 120.009 120.400 -0.064 0.000 2.479 81 D HA 0.009 4.644 4.640 -0.007 0.000 0.221 81 D C -0.050 176.189 176.300 -0.103 0.000 1.104 81 D CA -0.037 53.921 54.000 -0.070 0.000 0.849 81 D CB 0.545 41.315 40.800 -0.050 0.000 1.072 81 D HN 0.466 nan 8.370 nan 0.000 0.502 82 N N 1.398 120.035 118.700 -0.105 0.000 2.976 82 N HA 0.216 4.951 4.740 -0.007 0.000 0.255 82 N C -0.456 174.965 175.510 -0.149 0.000 1.312 82 N CA -0.168 52.807 53.050 -0.125 0.000 0.897 82 N CB 0.874 39.313 38.487 -0.081 0.000 1.184 82 N HN 0.205 nan 8.380 nan 0.000 0.497 83 c N -1.260 117.205 118.600 -0.224 0.000 3.320 83 c HA 0.562 5.128 4.570 -0.007 0.000 0.335 83 c C -2.752 171.135 174.090 -0.337 0.000 1.430 83 c CA -1.799 54.398 56.329 -0.219 0.000 1.271 83 c CB 0.628 43.041 42.510 -0.161 0.000 1.609 83 c HN 0.236 nan 8.230 nan 0.000 0.457 84 P HA 0.076 nan 4.420 nan 0.000 0.265 84 P C -0.843 176.261 177.300 -0.327 0.000 1.167 84 P CA 0.825 63.782 63.100 -0.238 0.000 0.760 84 P CB 0.012 31.622 31.700 -0.150 0.000 0.783 85 F N 1.040 120.948 119.950 -0.070 0.000 2.384 85 F HA 0.196 4.718 4.527 -0.008 0.000 0.338 85 F C 1.461 177.229 175.800 -0.053 0.000 1.103 85 F CA -0.135 57.837 58.000 -0.048 0.000 1.157 85 F CB 0.144 39.140 39.000 -0.006 0.000 1.167 85 F HN 0.337 nan 8.300 nan 0.000 0.529 86 H N 2.257 121.446 119.070 0.198 0.000 3.107 86 H HA 0.012 4.564 4.556 -0.007 0.000 0.301 86 H C 0.047 175.427 175.328 0.087 0.000 0.981 86 H CA 0.681 56.793 56.048 0.105 0.000 1.443 86 H CB 0.357 30.168 29.762 0.082 0.000 1.479 86 H HN 0.450 nan 8.280 nan 0.000 0.564 87 D N 3.373 123.873 120.400 0.167 0.000 2.424 87 D HA 0.008 4.644 4.640 -0.007 0.000 0.220 87 D C -0.208 176.138 176.300 0.077 0.000 1.150 87 D CA 0.014 54.073 54.000 0.099 0.000 0.831 87 D CB 0.458 41.296 40.800 0.065 0.000 0.981 87 D HN 0.558 nan 8.370 nan 0.000 0.500 88 Q N 0.672 120.540 119.800 0.114 0.000 2.296 88 Q HA 0.207 4.542 4.340 -0.007 0.000 0.257 88 Q C -1.624 174.370 176.000 -0.010 0.000 0.942 88 Q CA -1.522 54.318 55.803 0.062 0.000 0.939 88 Q CB 1.538 30.340 28.738 0.108 0.000 1.198 88 Q HN -0.134 nan 8.270 nan 0.000 0.429 89 P HA -0.277 nan 4.420 nan 0.000 0.222 89 P C 0.347 177.470 177.300 -0.295 0.000 1.159 89 P CA 1.683 64.638 63.100 -0.243 0.000 0.920 89 P CB 0.183 31.647 31.700 -0.394 0.000 0.793 90 H N -2.559 116.508 119.070 -0.004 0.000 2.551 90 H HA 0.248 4.800 4.556 -0.007 0.000 0.271 90 H C 1.781 177.080 175.328 -0.049 0.000 0.984 90 H CA 0.427 56.464 56.048 -0.018 0.000 1.164 90 H CB -0.019 29.733 29.762 -0.016 0.000 1.437 90 H HN 0.203 nan 8.280 nan 0.000 0.550 91 L N 0.859 122.082 121.223 0.001 0.000 2.463 91 L HA 0.063 4.399 4.340 -0.007 0.000 0.219 91 L C 1.059 177.832 176.870 -0.161 0.000 1.088 91 L CA 0.089 54.836 54.840 -0.154 0.000 0.849 91 L CB 0.058 41.932 42.059 -0.308 0.000 1.012 91 L HN 0.081 nan 8.230 nan 0.000 0.468 92 K N 1.865 122.248 120.400 -0.028 0.000 2.382 92 K HA 0.272 4.587 4.320 -0.007 0.000 0.275 92 K C -0.165 176.448 176.600 0.021 0.000 1.009 92 K CA -0.190 56.120 56.287 0.039 0.000 0.970 92 K CB 1.237 33.766 32.500 0.048 0.000 0.934 92 K HN 0.017 nan 8.250 nan 0.000 0.479 93 R N 1.853 122.378 120.500 0.041 0.000 2.536 93 R HA 0.242 4.578 4.340 -0.007 0.000 0.269 93 R C -1.663 174.646 176.300 0.014 0.000 1.113 93 R CA -0.680 55.437 56.100 0.029 0.000 0.948 93 R CB 1.764 32.082 30.300 0.028 0.000 1.237 93 R HN 0.780 nan 8.270 nan 0.000 0.441 94 K N 1.801 122.198 120.400 -0.006 0.000 2.371 94 K HA 0.775 5.090 4.320 -0.007 0.000 0.251 94 K C -1.541 175.034 176.600 -0.041 0.000 0.934 94 K CA -0.762 55.485 56.287 -0.068 0.000 0.798 94 K CB 2.383 34.832 32.500 -0.085 0.000 1.204 94 K HN 0.606 nan 8.250 nan 0.000 0.427 95 A N 2.341 125.081 122.820 -0.132 0.000 2.449 95 A HA 0.699 5.015 4.320 -0.007 0.000 0.302 95 A C -1.633 175.806 177.584 -0.242 0.000 1.048 95 A CA -0.645 51.355 52.037 -0.063 0.000 0.708 95 A CB 0.582 19.573 19.000 -0.015 0.000 1.274 95 A HN 0.568 nan 8.150 nan 0.000 0.410 96 F N 1.359 121.282 119.950 -0.045 0.000 2.361 96 F HA 0.480 5.002 4.527 -0.008 0.000 0.364 96 F C 0.251 175.978 175.800 -0.122 0.000 1.120 96 F CA -0.222 57.737 58.000 -0.068 0.000 1.102 96 F CB 1.398 40.366 39.000 -0.053 0.000 1.183 96 F HN 0.549 nan 8.300 nan 0.000 0.476 97 c N 1.390 119.911 118.600 -0.131 0.000 2.493 97 c HA 0.729 5.295 4.570 -0.007 0.000 0.326 97 c C -0.240 173.567 174.090 -0.471 0.000 1.200 97 c CA -0.874 55.223 56.329 -0.386 0.000 1.739 97 c CB 1.561 43.637 42.510 -0.722 0.000 2.300 97 c HN 0.762 nan 8.230 nan 0.000 0.500 98 S N 1.483 116.896 115.700 -0.478 0.000 2.596 98 S HA 0.703 5.169 4.470 -0.007 0.000 0.318 98 S C -1.136 173.304 174.600 -0.267 0.000 1.097 98 S CA -0.276 57.767 58.200 -0.262 0.000 1.080 98 S CB 0.259 63.421 63.200 -0.063 0.000 0.991 98 S HN 0.486 nan 8.310 nan 0.000 0.471 99 F N 2.059 122.072 119.950 0.105 0.000 2.482 99 F HA 0.505 5.027 4.527 -0.009 0.000 0.331 99 F C 0.343 176.203 175.800 0.099 0.000 1.115 99 F CA -0.918 57.132 58.000 0.084 0.000 0.955 99 F CB 1.588 40.620 39.000 0.055 0.000 1.136 99 F HN 0.429 nan 8.300 nan 0.000 0.452 100 Q N 3.699 123.658 119.800 0.266 0.000 2.348 100 Q HA 0.633 4.968 4.340 -0.007 0.000 0.265 100 Q C -1.637 174.395 176.000 0.053 0.000 0.998 100 Q CA -0.670 55.187 55.803 0.089 0.000 0.831 100 Q CB 1.083 29.879 28.738 0.096 0.000 1.251 100 Q HN 0.636 nan 8.270 nan 0.000 0.456 101 I N 4.146 124.724 120.570 0.014 0.000 2.339 101 I HA 0.212 4.378 4.170 -0.007 0.000 0.290 101 I C -0.939 175.211 176.117 0.055 0.000 0.994 101 I CA -0.625 60.704 61.300 0.049 0.000 1.191 101 I CB 1.018 39.050 38.000 0.054 0.000 1.343 101 I HN 0.528 nan 8.210 nan 0.000 0.458 102 Y N 6.905 127.167 120.300 -0.063 0.000 2.367 102 Y HA 0.764 5.310 4.550 -0.007 0.000 0.342 102 Y C -0.168 175.692 175.900 -0.067 0.000 0.979 102 Y CA -0.806 57.241 58.100 -0.088 0.000 1.161 102 Y CB 0.703 39.116 38.460 -0.078 0.000 1.155 102 Y HN 0.678 nan 8.280 nan 0.000 0.503 103 A N 5.050 127.553 122.820 -0.530 0.000 2.355 103 A HA 0.774 5.090 4.320 -0.007 0.000 0.324 103 A C -1.568 175.552 177.584 -0.774 0.000 1.117 103 A CA -0.739 51.019 52.037 -0.465 0.000 0.785 103 A CB 1.306 20.238 19.000 -0.115 0.000 1.254 103 A HN 0.574 nan 8.150 nan 0.000 0.453 104 V N 3.944 123.439 119.914 -0.698 0.000 2.320 104 V HA 0.234 4.350 4.120 -0.007 0.000 0.268 104 V C -1.983 173.545 176.094 -0.944 0.000 1.021 104 V CA -0.889 60.809 62.300 -1.003 0.000 0.813 104 V CB 1.070 32.427 31.823 -0.776 0.000 1.054 104 V HN 0.767 nan 8.190 nan 0.000 0.444 105 P HA -0.133 nan 4.420 nan 0.000 0.216 105 P C 1.300 178.478 177.300 -0.203 0.000 1.150 105 P CA 1.516 64.391 63.100 -0.376 0.000 0.837 105 P CB 0.070 31.701 31.700 -0.114 0.000 0.786 106 W N -0.671 120.612 121.300 -0.029 0.000 2.937 106 W HA 0.150 4.807 4.660 -0.006 0.000 0.245 106 W C 1.167 177.676 176.519 -0.016 0.000 1.306 106 W CA 0.115 57.449 57.345 -0.018 0.000 1.470 106 W CB -1.351 28.100 29.460 -0.015 0.000 1.132 106 W HN 0.017 nan 8.180 nan 0.000 0.675 107 Q N 0.734 120.381 119.800 -0.255 0.000 2.171 107 Q HA 0.218 4.554 4.340 -0.007 0.000 0.218 107 Q C 1.470 177.391 176.000 -0.132 0.000 0.822 107 Q CA 0.217 55.938 55.803 -0.137 0.000 0.987 107 Q CB 0.929 29.564 28.738 -0.173 0.000 1.144 107 Q HN 0.310 nan 8.270 nan 0.000 0.494 108 G N 2.626 111.338 108.800 -0.148 0.000 2.421 108 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.300 108 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.300 108 G C 0.179 175.002 174.900 -0.127 0.000 0.974 108 G CA 1.058 46.087 45.100 -0.119 0.000 1.062 108 G HN 0.388 nan 8.290 nan 0.000 0.514 109 T N -2.831 111.616 114.554 -0.178 0.000 2.916 109 T HA 0.831 5.176 4.350 -0.007 0.000 0.292 109 T C -0.243 174.362 174.700 -0.158 0.000 1.055 109 T CA -1.047 60.968 62.100 -0.142 0.000 1.009 109 T CB 2.524 71.321 68.868 -0.118 0.000 1.118 109 T HN 0.361 nan 8.240 nan 0.000 0.497 110 M N 1.336 120.875 119.600 -0.103 0.000 2.433 110 M HA 0.532 5.007 4.480 -0.007 0.000 0.290 110 M C -1.214 175.069 176.300 -0.029 0.000 1.173 110 M CA -0.609 54.643 55.300 -0.081 0.000 0.905 110 M CB 3.059 35.607 32.600 -0.086 0.000 1.692 110 M HN 0.789 nan 8.290 nan 0.000 0.462 111 T N 2.175 116.741 114.554 0.019 0.000 2.912 111 T HA 0.510 4.856 4.350 -0.007 0.000 0.299 111 T C -1.445 173.284 174.700 0.048 0.000 1.052 111 T CA -0.607 61.520 62.100 0.045 0.000 0.996 111 T CB 2.140 71.068 68.868 0.100 0.000 1.070 111 T HN 0.516 nan 8.240 nan 0.000 0.465 112 L N 2.938 124.175 121.223 0.024 0.000 2.268 112 L HA 0.433 4.769 4.340 -0.007 0.000 0.289 112 L C 1.087 177.990 176.870 0.055 0.000 1.064 112 L CA 0.546 55.404 54.840 0.030 0.000 0.824 112 L CB 0.415 42.474 42.059 0.001 0.000 1.202 112 L HN 0.719 nan 8.230 nan 0.000 0.433 113 S N 3.318 119.060 115.700 0.069 0.000 2.439 113 S HA 0.247 4.713 4.470 -0.007 0.000 0.224 113 S C 0.356 175.002 174.600 0.077 0.000 1.029 113 S CA 0.483 58.717 58.200 0.057 0.000 0.946 113 S CB 0.142 63.367 63.200 0.041 0.000 0.797 113 S HN 0.463 nan 8.310 nan 0.000 0.504 114 K N 0.866 121.334 120.400 0.113 0.000 2.502 114 K HA 0.611 4.926 4.320 -0.007 0.000 0.257 114 K C -1.321 175.393 176.600 0.189 0.000 0.938 114 K CA -0.217 56.148 56.287 0.131 0.000 0.819 114 K CB 2.103 34.685 32.500 0.136 0.000 1.333 114 K HN 0.015 nan 8.250 nan 0.000 0.434 115 S N 0.690 116.491 115.700 0.169 0.000 2.652 115 S HA 0.452 4.917 4.470 -0.007 0.000 0.273 115 S C -1.692 172.971 174.600 0.105 0.000 1.172 115 S CA -0.356 57.978 58.200 0.224 0.000 1.009 115 S CB 1.125 64.515 63.200 0.316 0.000 1.094 115 S HN 0.565 nan 8.310 nan 0.000 0.471 116 T N 3.557 118.117 114.554 0.010 0.000 2.956 116 T HA 0.696 5.042 4.350 -0.007 0.000 0.312 116 T C -1.331 173.326 174.700 -0.071 0.000 1.151 116 T CA -0.196 61.900 62.100 -0.007 0.000 1.024 116 T CB 0.850 69.723 68.868 0.007 0.000 1.140 116 T HN 0.747 nan 8.240 nan 0.000 0.473 117 c N 3.582 122.167 118.600 -0.026 0.000 2.712 117 c HA 0.767 5.333 4.570 -0.007 0.000 0.308 117 c C -1.026 173.074 174.090 0.017 0.000 1.201 117 c CA -0.829 55.486 56.329 -0.024 0.000 1.554 117 c CB 2.056 44.562 42.510 -0.006 0.000 2.117 117 c HN 0.790 nan 8.230 nan 0.000 0.480 118 Q N 1.739 121.567 119.800 0.047 0.000 2.304 118 Q HA 0.338 4.674 4.340 -0.007 0.000 0.270 118 Q C -1.294 174.768 176.000 0.103 0.000 1.035 118 Q CA -0.417 55.422 55.803 0.059 0.000 0.781 118 Q CB 2.432 31.197 28.738 0.044 0.000 1.261 118 Q HN 0.684 nan 8.270 nan 0.000 0.444 119 D N 1.201 121.647 120.400 0.077 0.000 2.361 119 D HA 0.468 5.104 4.640 -0.007 0.000 0.239 119 D C -0.199 176.175 176.300 0.123 0.000 1.200 119 D CA 0.189 54.242 54.000 0.087 0.000 0.915 119 D CB 0.902 41.734 40.800 0.055 0.000 1.170 119 D HN 0.602 nan 8.370 nan 0.000 0.444 120 A N 0.000 122.898 122.820 0.130 0.000 2.254 120 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 120 A CA 0.000 52.120 52.037 0.139 0.000 0.836 120 A CB 0.000 19.141 19.000 0.236 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486