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 3dvg_1_X DATA FIRST_RESID -1 DATA SEQUENCE SHMQIFVKTL TGKTITLEVE PSDTIENVKA KIQDKEGIPP DQQRLIFAGK DATA SEQUENCE QLEDGRTLSD YNIQKESTLH LVLRL 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 S HA 0.000 nan 4.470 nan 0.000 0.000 -1 S C 0.000 174.584 174.600 -0.027 0.000 0.000 -1 S CA 0.000 58.188 58.200 -0.021 0.000 0.000 -1 S CB 0.000 63.189 63.200 -0.019 0.000 0.000 0 H N 0.999 120.051 119.070 -0.031 0.000 2.582 0 H HA 0.844 5.400 4.556 -0.000 0.000 0.345 0 H C -0.063 175.236 175.328 -0.050 0.000 1.104 0 H CA 0.470 56.493 56.048 -0.041 0.000 1.390 0 H CB 0.495 30.233 29.762 -0.041 0.000 1.461 0 H HN 0.795 nan 8.280 nan 0.000 0.551 1 M N 1.300 120.861 119.600 -0.064 0.000 2.654 1 M HA 0.346 4.826 4.480 -0.000 0.000 0.310 1 M C -0.232 175.997 176.300 -0.119 0.000 1.211 1 M CA -0.482 54.769 55.300 -0.082 0.000 0.947 1 M CB 1.892 34.442 32.600 -0.083 0.000 1.647 1 M HN 0.804 nan 8.290 nan 0.000 0.481 2 Q N 3.532 123.235 119.800 -0.160 0.000 2.333 2 Q HA 0.601 4.941 4.340 -0.000 0.000 0.268 2 Q C -1.633 174.123 176.000 -0.407 0.000 1.007 2 Q CA -0.577 55.064 55.803 -0.269 0.000 0.810 2 Q CB 1.497 30.072 28.738 -0.271 0.000 1.264 2 Q HN 0.747 nan 8.270 nan 0.000 0.452 3 I N -0.579 119.719 120.570 -0.453 0.000 3.002 3 I HA 0.655 4.825 4.170 -0.000 0.000 0.310 3 I C -1.394 174.370 176.117 -0.588 0.000 1.087 3 I CA -1.126 59.899 61.300 -0.457 0.000 1.017 3 I CB 1.876 39.747 38.000 -0.216 0.000 1.226 3 I HN 0.368 nan 8.210 nan 0.000 0.443 4 F N 2.670 122.601 119.950 -0.032 0.000 2.480 4 F HA 0.672 5.199 4.527 -0.000 0.000 0.329 4 F C -0.285 175.480 175.800 -0.058 0.000 1.091 4 F CA -1.037 56.939 58.000 -0.041 0.000 0.972 4 F CB 2.197 41.173 39.000 -0.039 0.000 1.150 4 F HN 0.103 nan 8.300 nan 0.000 0.467 5 V N 3.174 123.160 119.914 0.121 0.000 2.349 5 V HA 0.300 4.420 4.120 -0.000 0.000 0.284 5 V C -0.416 175.670 176.094 -0.014 0.000 1.014 5 V CA -1.116 61.200 62.300 0.026 0.000 0.826 5 V CB 1.335 33.166 31.823 0.013 0.000 1.009 5 V HN 0.641 nan 8.190 nan 0.000 0.431 6 K N 3.303 123.626 120.400 -0.128 0.000 2.234 6 K HA 0.484 4.803 4.320 -0.000 0.000 0.277 6 K C 0.605 177.170 176.600 -0.060 0.000 1.038 6 K CA -0.320 55.868 56.287 -0.164 0.000 0.888 6 K CB 1.621 33.876 32.500 -0.407 0.000 1.091 6 K HN 0.852 nan 8.250 nan 0.000 0.467 7 T N -0.449 114.107 114.554 0.003 0.000 2.788 7 T HA 0.214 4.564 4.350 -0.000 0.000 0.280 7 T C 1.110 175.858 174.700 0.079 0.000 0.984 7 T CA -0.615 61.513 62.100 0.045 0.000 0.972 7 T CB 0.467 69.353 68.868 0.030 0.000 1.039 7 T HN 0.465 nan 8.240 nan 0.000 0.530 8 L N 0.552 121.821 121.223 0.078 0.000 2.607 8 L HA 0.152 4.491 4.340 -0.000 0.000 0.228 8 L C 2.214 179.108 176.870 0.041 0.000 1.123 8 L CA 0.123 55.006 54.840 0.072 0.000 0.890 8 L CB -0.373 41.720 42.059 0.058 0.000 1.103 8 L HN 0.917 nan 8.230 nan 0.000 0.468 9 T N -3.411 111.162 114.554 0.033 0.000 3.129 9 T HA 0.183 4.533 4.350 -0.000 0.000 0.251 9 T C 1.483 176.193 174.700 0.017 0.000 1.117 9 T CA 0.490 62.603 62.100 0.021 0.000 1.034 9 T CB 0.375 69.253 68.868 0.017 0.000 0.968 9 T HN 0.407 nan 8.240 nan 0.000 0.526 10 G N 1.626 110.439 108.800 0.022 0.000 2.137 10 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.237 10 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.237 10 G C -0.120 174.782 174.900 0.004 0.000 1.002 10 G CA 0.123 45.231 45.100 0.013 0.000 0.702 10 G HN 0.772 nan 8.290 nan 0.000 0.515 11 K N 0.773 121.177 120.400 0.008 0.000 2.213 11 K HA 0.573 4.893 4.320 -0.000 0.000 0.270 11 K C -0.636 175.964 176.600 0.002 0.000 1.002 11 K CA -0.344 55.946 56.287 0.005 0.000 0.868 11 K CB 0.798 33.304 32.500 0.010 0.000 1.093 11 K HN 0.011 nan 8.250 nan 0.000 0.454 12 T N 5.897 120.451 114.554 0.001 0.000 2.772 12 T HA 0.352 4.701 4.350 -0.000 0.000 0.288 12 T C -0.154 174.578 174.700 0.053 0.000 0.994 12 T CA -0.658 61.449 62.100 0.011 0.000 0.951 12 T CB 0.107 68.959 68.868 -0.026 0.000 0.933 12 T HN 0.592 nan 8.240 nan 0.000 0.447 13 I N 1.236 121.848 120.570 0.070 0.000 2.412 13 I HA 0.705 4.874 4.170 -0.000 0.000 0.296 13 I C 0.409 176.596 176.117 0.117 0.000 0.987 13 I CA -0.884 60.461 61.300 0.074 0.000 1.180 13 I CB 1.709 39.731 38.000 0.036 0.000 1.340 13 I HN 0.492 nan 8.210 nan 0.000 0.455 14 T N 4.295 118.910 114.554 0.103 0.000 2.806 14 T HA 0.668 5.018 4.350 -0.000 0.000 0.290 14 T C -0.540 174.124 174.700 -0.059 0.000 0.966 14 T CA -0.579 61.539 62.100 0.032 0.000 1.060 14 T CB 1.357 70.262 68.868 0.062 0.000 0.927 14 T HN 0.446 nan 8.240 nan 0.000 0.485 15 L N 2.394 123.532 121.223 -0.142 0.000 2.346 15 L HA 0.489 4.829 4.340 -0.000 0.000 0.274 15 L C -0.008 176.777 176.870 -0.142 0.000 1.007 15 L CA -0.506 54.266 54.840 -0.114 0.000 0.818 15 L CB 2.021 44.024 42.059 -0.094 0.000 1.284 15 L HN 0.775 nan 8.230 nan 0.000 0.424 16 E N 2.661 122.803 120.200 -0.097 0.000 2.081 16 E HA 0.559 4.909 4.350 -0.000 0.000 0.276 16 E C -1.047 175.508 176.600 -0.075 0.000 0.950 16 E CA -0.449 55.897 56.400 -0.090 0.000 0.776 16 E CB 1.792 31.453 29.700 -0.066 0.000 1.094 16 E HN 0.405 nan 8.360 nan 0.000 0.402 17 V N -0.000 119.864 119.914 -0.083 0.000 2.962 17 V HA 0.484 4.604 4.120 -0.000 0.000 0.313 17 V C -0.325 175.732 176.094 -0.061 0.000 1.099 17 V CA -1.135 61.124 62.300 -0.068 0.000 0.971 17 V CB 2.220 33.998 31.823 -0.076 0.000 1.028 17 V HN 0.420 nan 8.190 nan 0.000 0.430 18 E N 2.693 122.864 120.200 -0.047 0.000 2.319 18 E HA 0.330 4.680 4.350 -0.000 0.000 0.268 18 E C -2.062 174.511 176.600 -0.044 0.000 1.050 18 E CA -1.743 54.633 56.400 -0.041 0.000 0.878 18 E CB 1.558 31.239 29.700 -0.031 0.000 1.066 18 E HN 0.520 nan 8.360 nan 0.000 0.406 19 P HA -0.166 nan 4.420 nan 0.000 0.215 19 P C 1.305 178.585 177.300 -0.033 0.000 1.153 19 P CA 1.505 64.581 63.100 -0.041 0.000 0.853 19 P CB 0.080 31.759 31.700 -0.034 0.000 0.788 20 S N -2.133 113.550 115.700 -0.027 0.000 2.547 20 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 20 S C 0.700 175.289 174.600 -0.019 0.000 0.980 20 S CA 0.348 58.534 58.200 -0.022 0.000 0.941 20 S CB -1.165 62.023 63.200 -0.020 0.000 0.763 20 S HN 0.057 nan 8.310 nan 0.000 0.532 21 D N 3.122 123.509 120.400 -0.022 0.000 2.382 21 D HA 0.272 4.912 4.640 -0.000 0.000 0.240 21 D C 0.638 176.934 176.300 -0.006 0.000 1.146 21 D CA 0.526 54.515 54.000 -0.017 0.000 0.897 21 D CB 1.145 41.930 40.800 -0.025 0.000 1.197 21 D HN 0.481 nan 8.370 nan 0.000 0.432 22 T N -1.128 113.426 114.554 0.000 0.000 2.918 22 T HA 0.238 4.588 4.350 -0.000 0.000 0.283 22 T C 1.669 176.382 174.700 0.022 0.000 1.001 22 T CA -0.879 61.230 62.100 0.015 0.000 1.041 22 T CB 0.804 69.680 68.868 0.013 0.000 1.028 22 T HN 0.108 nan 8.240 nan 0.000 0.511 23 I N 0.621 121.219 120.570 0.047 0.000 2.335 23 I HA -0.130 4.040 4.170 -0.000 0.000 0.251 23 I C 2.415 178.545 176.117 0.022 0.000 1.129 23 I CA 1.472 62.797 61.300 0.041 0.000 1.402 23 I CB -1.310 36.736 38.000 0.077 0.000 1.069 23 I HN 0.913 nan 8.210 nan 0.000 0.424 24 E N 0.926 121.139 120.200 0.022 0.000 2.072 24 E HA -0.204 4.145 4.350 -0.000 0.000 0.191 24 E C 1.904 178.507 176.600 0.005 0.000 0.985 24 E CA 1.089 57.497 56.400 0.013 0.000 0.801 24 E CB 0.154 29.863 29.700 0.014 0.000 0.750 24 E HN 0.440 nan 8.360 nan 0.000 0.452 25 N N 0.191 118.892 118.700 0.002 0.000 2.142 25 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 25 N C 1.943 177.448 175.510 -0.009 0.000 1.023 25 N CA 1.083 54.130 53.050 -0.004 0.000 0.852 25 N CB -0.391 38.091 38.487 -0.007 0.000 0.998 25 N HN 0.054 nan 8.380 nan 0.000 0.424 26 V N 1.884 121.792 119.914 -0.011 0.000 2.252 26 V HA -0.267 3.852 4.120 -0.000 0.000 0.249 26 V C 2.200 178.286 176.094 -0.012 0.000 1.056 26 V CA 1.709 63.999 62.300 -0.017 0.000 1.022 26 V CB -0.473 31.338 31.823 -0.021 0.000 0.641 26 V HN 0.329 nan 8.190 nan 0.000 0.445 27 K N 0.130 120.526 120.400 -0.005 0.000 2.097 27 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 27 K C 2.257 178.855 176.600 -0.002 0.000 1.049 27 K CA 1.416 57.702 56.287 -0.002 0.000 0.933 27 K CB -0.415 32.087 32.500 0.003 0.000 0.717 27 K HN 0.498 nan 8.250 nan 0.000 0.442 28 A N 1.692 124.510 122.820 -0.003 0.000 1.969 28 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 28 A C 1.808 179.388 177.584 -0.006 0.000 1.169 28 A CA 1.309 53.344 52.037 -0.003 0.000 0.635 28 A CB -0.165 18.833 19.000 -0.003 0.000 0.810 28 A HN 0.170 nan 8.150 nan 0.000 0.445 29 K N -0.456 119.938 120.400 -0.010 0.000 2.103 29 K HA 0.052 4.372 4.320 -0.000 0.000 0.204 29 K C 1.710 178.303 176.600 -0.011 0.000 1.052 29 K CA 1.195 57.474 56.287 -0.013 0.000 0.945 29 K CB -0.270 32.217 32.500 -0.021 0.000 0.722 29 K HN 0.535 nan 8.250 nan 0.000 0.443 30 I N 1.197 121.761 120.570 -0.009 0.000 2.226 30 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 30 I C 2.761 178.877 176.117 -0.002 0.000 1.100 30 I CA 1.215 62.512 61.300 -0.005 0.000 1.374 30 I CB -0.253 37.745 38.000 -0.002 0.000 1.057 30 I HN 0.260 nan 8.210 nan 0.000 0.413 31 Q N 0.668 120.468 119.800 -0.001 0.000 2.119 31 Q HA -0.260 4.079 4.340 -0.000 0.000 0.201 31 Q C 1.866 177.865 176.000 -0.001 0.000 0.972 31 Q CA 1.595 57.398 55.803 -0.000 0.000 0.847 31 Q CB -0.013 28.725 28.738 0.000 0.000 0.903 31 Q HN 0.411 nan 8.270 nan 0.000 0.433 32 D N 0.653 121.051 120.400 -0.003 0.000 2.117 32 D HA -0.172 4.467 4.640 -0.000 0.000 0.197 32 D C 1.598 177.897 176.300 -0.003 0.000 0.987 32 D CA 1.668 55.666 54.000 -0.004 0.000 0.829 32 D CB 0.191 40.988 40.800 -0.006 0.000 0.961 32 D HN 0.453 nan 8.370 nan 0.000 0.460 33 K N -0.859 119.540 120.400 -0.003 0.000 2.370 33 K HA 0.156 4.476 4.320 -0.000 0.000 0.194 33 K C 1.574 178.175 176.600 0.001 0.000 1.070 33 K CA 0.206 56.493 56.287 -0.001 0.000 0.998 33 K CB 0.474 32.973 32.500 -0.002 0.000 0.911 33 K HN -0.178 nan 8.250 nan 0.000 0.533 34 E N 0.518 120.719 120.200 0.002 0.000 2.340 34 E HA 0.098 4.448 4.350 -0.000 0.000 0.198 34 E C 1.004 177.606 176.600 0.004 0.000 0.961 34 E CA 0.943 57.345 56.400 0.004 0.000 0.905 34 E CB 1.009 30.712 29.700 0.005 0.000 0.884 34 E HN 0.526 nan 8.360 nan 0.000 0.491 35 G N 1.905 110.707 108.800 0.003 0.000 2.175 35 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 35 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 35 G C 0.313 175.216 174.900 0.004 0.000 0.982 35 G CA 0.329 45.431 45.100 0.003 0.000 0.641 35 G HN 0.216 nan 8.290 nan 0.000 0.527 36 I N 1.479 122.052 120.570 0.004 0.000 2.352 36 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 36 I C -1.987 174.133 176.117 0.005 0.000 1.036 36 I CA -2.415 58.888 61.300 0.005 0.000 1.336 36 I CB 1.023 39.027 38.000 0.007 0.000 1.407 36 I HN -0.172 nan 8.210 nan 0.000 0.497 37 P HA 0.095 nan 4.420 nan 0.000 0.268 37 P C -2.075 175.228 177.300 0.005 0.000 1.205 37 P CA -1.069 62.034 63.100 0.005 0.000 0.771 37 P CB 0.155 31.858 31.700 0.005 0.000 0.858 38 P HA -0.183 nan 4.420 nan 0.000 0.218 38 P C 1.118 178.422 177.300 0.007 0.000 1.149 38 P CA 1.211 64.314 63.100 0.006 0.000 0.817 38 P CB -0.068 31.635 31.700 0.005 0.000 0.785 39 D N 0.003 120.407 120.400 0.007 0.000 2.149 39 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 39 D C 1.330 177.634 176.300 0.008 0.000 1.001 39 D CA 1.440 55.444 54.000 0.007 0.000 0.849 39 D CB -0.370 40.434 40.800 0.006 0.000 0.939 39 D HN 0.172 nan 8.370 nan 0.000 0.449 40 Q N -0.595 119.210 119.800 0.008 0.000 2.201 40 Q HA 0.228 4.568 4.340 -0.000 0.000 0.236 40 Q C -0.440 175.566 176.000 0.010 0.000 0.857 40 Q CA -0.195 55.613 55.803 0.008 0.000 1.025 40 Q CB 0.913 29.656 28.738 0.008 0.000 1.124 40 Q HN 0.385 nan 8.270 nan 0.000 0.473 41 Q N 0.565 120.371 119.800 0.010 0.000 2.306 41 Q HA 0.531 4.870 4.340 -0.000 0.000 0.265 41 Q C -0.755 175.252 176.000 0.011 0.000 1.022 41 Q CA -0.594 55.215 55.803 0.011 0.000 0.853 41 Q CB 2.223 30.966 28.738 0.009 0.000 1.327 41 Q HN -0.006 nan 8.270 nan 0.000 0.449 42 R N 2.586 123.094 120.500 0.013 0.000 2.531 42 R HA 0.386 4.725 4.340 -0.000 0.000 0.293 42 R C -1.730 174.580 176.300 0.016 0.000 1.124 42 R CA -0.302 55.805 56.100 0.012 0.000 0.945 42 R CB 0.860 31.167 30.300 0.012 0.000 1.195 42 R HN 0.594 nan 8.270 nan 0.000 0.433 43 L N 5.290 126.516 121.223 0.005 0.000 2.309 43 L HA 0.549 4.889 4.340 -0.000 0.000 0.282 43 L C -0.192 176.681 176.870 0.005 0.000 1.036 43 L CA -0.942 53.905 54.840 0.011 0.000 0.806 43 L CB 1.610 43.664 42.059 -0.007 0.000 1.220 43 L HN 0.400 nan 8.230 nan 0.000 0.429 44 I N 3.066 123.672 120.570 0.060 0.000 2.474 44 I HA 0.436 4.606 4.170 -0.000 0.000 0.294 44 I C -0.761 175.458 176.117 0.169 0.000 1.005 44 I CA -0.420 60.920 61.300 0.068 0.000 1.113 44 I CB 1.692 39.728 38.000 0.060 0.000 1.289 44 I HN 0.386 nan 8.210 nan 0.000 0.436 45 F N 4.618 124.530 119.950 -0.064 0.000 2.581 45 F HA 0.642 5.169 4.527 -0.000 0.000 0.311 45 F C 0.639 176.430 175.800 -0.016 0.000 1.113 45 F CA -0.417 57.568 58.000 -0.025 0.000 0.935 45 F CB 1.863 40.824 39.000 -0.066 0.000 1.232 45 F HN 0.708 nan 8.300 nan 0.000 0.445 46 A N 3.499 125.838 122.820 -0.801 0.000 2.799 46 A HA 0.108 4.428 4.320 -0.000 0.000 0.287 46 A C 1.687 179.128 177.584 -0.239 0.000 1.484 46 A CA 1.678 53.364 52.037 -0.584 0.000 0.813 46 A CB -2.255 16.353 19.000 -0.653 0.000 1.009 46 A HN 2.774 nan 8.150 nan 0.000 0.545 47 G N -2.394 106.308 108.800 -0.163 0.000 2.179 47 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 47 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 47 G C 0.048 174.912 174.900 -0.059 0.000 0.977 47 G CA 1.133 46.172 45.100 -0.100 0.000 0.641 47 G HN 1.151 nan 8.290 nan 0.000 0.533 48 K N 0.071 120.443 120.400 -0.047 0.000 2.203 48 K HA 0.500 4.820 4.320 -0.000 0.000 0.251 48 K C 0.191 176.762 176.600 -0.048 0.000 0.944 48 K CA -0.720 55.554 56.287 -0.022 0.000 0.829 48 K CB 1.788 34.302 32.500 0.023 0.000 1.125 48 K HN 0.246 nan 8.250 nan 0.000 0.430 49 Q N 2.541 122.320 119.800 -0.035 0.000 2.340 49 Q HA 0.205 4.544 4.340 -0.000 0.000 0.249 49 Q C -1.040 174.887 176.000 -0.121 0.000 0.957 49 Q CA -0.272 55.500 55.803 -0.052 0.000 0.882 49 Q CB 0.615 29.346 28.738 -0.011 0.000 1.235 49 Q HN 0.445 nan 8.270 nan 0.000 0.439 50 L N 3.287 124.404 121.223 -0.176 0.000 2.282 50 L HA 0.406 4.746 4.340 -0.000 0.000 0.288 50 L C -0.025 176.850 176.870 0.009 0.000 1.033 50 L CA -0.551 54.116 54.840 -0.289 0.000 0.807 50 L CB 1.387 43.190 42.059 -0.428 0.000 1.209 50 L HN 0.709 nan 8.230 nan 0.000 0.423 51 E N 2.049 122.366 120.200 0.196 0.000 2.338 51 E HA -0.005 4.345 4.350 -0.000 0.000 0.272 51 E C 0.177 176.857 176.600 0.134 0.000 1.029 51 E CA -0.523 55.971 56.400 0.157 0.000 0.872 51 E CB 1.027 30.830 29.700 0.171 0.000 1.015 51 E HN 0.531 nan 8.360 nan 0.000 0.417 52 D N 3.511 123.957 120.400 0.078 0.000 2.123 52 D HA -0.153 4.486 4.640 -0.000 0.000 0.196 52 D C 1.505 177.840 176.300 0.057 0.000 0.992 52 D CA 1.531 55.565 54.000 0.057 0.000 0.833 52 D CB -0.189 40.633 40.800 0.037 0.000 0.954 52 D HN 0.716 nan 8.370 nan 0.000 0.455 53 G N 0.305 109.137 108.800 0.053 0.000 2.679 53 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.212 53 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.212 53 G C 1.008 175.927 174.900 0.031 0.000 1.137 53 G CA 0.015 45.136 45.100 0.035 0.000 0.787 53 G HN 0.123 nan 8.290 nan 0.000 0.534 54 R N -0.510 120.025 120.500 0.058 0.000 2.719 54 R HA 0.556 4.895 4.340 -0.000 0.000 0.233 54 R C 0.043 176.374 176.300 0.052 0.000 1.257 54 R CA -0.193 55.924 56.100 0.027 0.000 1.109 54 R CB 0.523 30.815 30.300 -0.012 0.000 1.447 54 R HN 0.194 nan 8.270 nan 0.000 0.537 55 T N -2.438 112.122 114.554 0.010 0.000 2.942 55 T HA 0.316 4.665 4.350 -0.000 0.000 0.289 55 T C 1.510 176.261 174.700 0.085 0.000 1.044 55 T CA -0.913 61.204 62.100 0.029 0.000 1.023 55 T CB 1.006 69.865 68.868 -0.014 0.000 1.123 55 T HN 0.393 nan 8.240 nan 0.000 0.512 56 L N 1.096 122.351 121.223 0.053 0.000 2.013 56 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 56 L C 3.111 179.986 176.870 0.007 0.000 1.073 56 L CA 2.108 56.963 54.840 0.025 0.000 0.753 56 L CB -0.766 41.267 42.059 -0.043 0.000 0.890 56 L HN 0.966 nan 8.230 nan 0.000 0.432 57 S N -1.534 114.156 115.700 -0.017 0.000 2.423 57 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 57 S C 1.560 176.135 174.600 -0.041 0.000 1.014 57 S CA 1.095 59.278 58.200 -0.028 0.000 0.965 57 S CB -0.401 62.781 63.200 -0.030 0.000 0.785 57 S HN 0.345 nan 8.310 nan 0.000 0.495 58 D N 1.250 121.595 120.400 -0.093 0.000 2.158 58 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 58 D C 0.823 176.969 176.300 -0.256 0.000 0.995 58 D CA 1.273 55.134 54.000 -0.232 0.000 0.846 58 D CB -0.359 40.190 40.800 -0.418 0.000 0.941 58 D HN 0.679 nan 8.370 nan 0.000 0.456 59 Y N -0.124 120.181 120.300 0.009 0.000 2.532 59 Y HA 0.176 4.725 4.550 -0.000 0.000 0.283 59 Y C 0.743 176.697 175.900 0.090 0.000 1.181 59 Y CA -0.237 57.904 58.100 0.068 0.000 1.256 59 Y CB -0.410 38.097 38.460 0.078 0.000 1.112 59 Y HN -0.056 nan 8.280 nan 0.000 0.521 60 N N 0.930 119.708 118.700 0.130 0.000 2.725 60 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 60 N C -0.649 174.874 175.510 0.021 0.000 1.103 60 N CA -0.187 52.925 53.050 0.103 0.000 0.707 60 N CB -0.807 37.780 38.487 0.167 0.000 1.043 60 N HN 0.327 nan 8.380 nan 0.000 0.553 61 I N 1.504 121.963 120.570 -0.186 0.000 2.517 61 I HA 0.004 4.174 4.170 -0.000 0.000 0.285 61 I C 0.905 176.911 176.117 -0.184 0.000 1.106 61 I CA 0.450 61.482 61.300 -0.446 0.000 1.402 61 I CB 0.868 38.529 38.000 -0.566 0.000 1.399 61 I HN 0.192 nan 8.210 nan 0.000 0.535 62 Q N 5.416 125.146 119.800 -0.115 0.000 2.712 62 Q HA 0.452 4.792 4.340 -0.000 0.000 0.267 62 Q C -0.533 175.444 176.000 -0.039 0.000 1.062 62 Q CA -1.112 54.669 55.803 -0.037 0.000 0.888 62 Q CB 1.118 29.872 28.738 0.027 0.000 1.374 62 Q HN 0.402 nan 8.270 nan 0.000 0.498 63 K N 1.987 122.377 120.400 -0.017 0.000 2.436 63 K HA -0.028 4.292 4.320 -0.000 0.000 0.282 63 K C -0.243 176.360 176.600 0.006 0.000 1.044 63 K CA 0.541 56.813 56.287 -0.024 0.000 1.028 63 K CB 0.185 32.679 32.500 -0.010 0.000 0.919 63 K HN 0.459 nan 8.250 nan 0.000 0.474 64 E N -0.441 119.737 120.200 -0.037 0.000 3.070 64 E HA -0.185 4.164 4.350 -0.000 0.000 0.285 64 E C -0.631 176.092 176.600 0.205 0.000 0.972 64 E CA 0.342 56.775 56.400 0.054 0.000 0.915 64 E CB -1.652 28.156 29.700 0.180 0.000 1.466 64 E HN 0.565 nan 8.360 nan 0.000 0.432 65 S N 0.560 116.327 115.700 0.112 0.000 2.589 65 S HA 0.289 4.758 4.470 -0.000 0.000 0.265 65 S C 0.449 175.197 174.600 0.248 0.000 1.342 65 S CA 0.180 58.492 58.200 0.188 0.000 1.005 65 S CB 1.148 64.395 63.200 0.079 0.000 0.909 65 S HN 0.211 nan 8.310 nan 0.000 0.555 66 T N 2.552 117.290 114.554 0.307 0.000 2.812 66 T HA 0.528 4.878 4.350 -0.000 0.000 0.282 66 T C -0.507 174.345 174.700 0.254 0.000 0.990 66 T CA -0.563 61.685 62.100 0.247 0.000 0.960 66 T CB 0.509 69.471 68.868 0.156 0.000 0.948 66 T HN 0.319 nan 8.240 nan 0.000 0.438 67 L N 2.597 123.899 121.223 0.132 0.000 2.332 67 L HA 0.599 4.938 4.340 -0.000 0.000 0.269 67 L C 0.138 176.987 176.870 -0.034 0.000 1.016 67 L CA -1.214 53.715 54.840 0.148 0.000 0.809 67 L CB 1.294 43.408 42.059 0.093 0.000 1.280 67 L HN 0.558 nan 8.230 nan 0.000 0.447 68 H N 1.593 120.711 119.070 0.080 0.000 2.472 68 H HA 0.391 4.946 4.556 -0.000 0.000 0.338 68 H C -1.034 174.313 175.328 0.031 0.000 1.133 68 H CA -0.705 55.371 56.048 0.046 0.000 1.216 68 H CB 3.055 32.834 29.762 0.028 0.000 1.497 68 H HN 0.224 nan 8.280 nan 0.000 0.500 69 L N 3.812 125.105 121.223 0.116 0.000 2.294 69 L HA 0.312 4.652 4.340 -0.000 0.000 0.283 69 L C -1.242 175.669 176.870 0.070 0.000 1.015 69 L CA -0.520 54.361 54.840 0.070 0.000 0.831 69 L CB 0.868 42.949 42.059 0.038 0.000 1.217 69 L HN 0.273 nan 8.230 nan 0.000 0.420 70 V N 6.142 126.089 119.914 0.055 0.000 2.384 70 V HA 0.409 4.529 4.120 -0.000 0.000 0.287 70 V C 0.066 176.175 176.094 0.025 0.000 1.020 70 V CA -0.668 61.655 62.300 0.039 0.000 0.850 70 V CB 1.444 33.284 31.823 0.030 0.000 0.987 70 V HN 0.558 nan 8.190 nan 0.000 0.436 71 L N 5.569 126.805 121.223 0.022 0.000 2.436 71 L HA 0.554 4.893 4.340 -0.000 0.000 0.265 71 L C 0.551 177.428 176.870 0.012 0.000 1.168 71 L CA 0.211 55.060 54.840 0.016 0.000 0.815 71 L CB 0.768 42.836 42.059 0.015 0.000 1.109 71 L HN 0.787 nan 8.230 nan 0.000 0.462 72 R N 1.461 121.967 120.500 0.010 0.000 2.803 72 R HA 0.878 5.218 4.340 -0.000 0.000 0.276 72 R C -1.384 174.920 176.300 0.007 0.000 0.978 72 R CA -0.880 55.225 56.100 0.008 0.000 0.939 72 R CB 1.213 31.518 30.300 0.008 0.000 1.179 72 R HN 0.282 nan 8.270 nan 0.000 0.472 73 L N 0.000 121.227 121.223 0.006 0.000 2.949 73 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 73 L CA 0.000 54.843 54.840 0.005 0.000 0.813 73 L CB 0.000 42.062 42.059 0.005 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502