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 2b9m_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 V N 7.289 127.230 119.914 0.044 0.000 2.509 2 V HA 0.223 4.343 4.120 0.000 0.000 0.297 2 V C -0.363 175.750 176.094 0.032 0.000 1.014 2 V CA 1.093 63.422 62.300 0.048 0.000 1.127 2 V CB 0.126 32.014 31.823 0.108 0.000 0.925 2 V HN 0.853 nan 8.190 nan 0.000 0.480 3 K N 6.478 126.874 120.400 -0.007 0.000 2.502 3 K HA 0.682 5.002 4.320 0.000 0.000 0.257 3 K C -1.286 175.281 176.600 -0.056 0.000 0.938 3 K CA -0.998 55.281 56.287 -0.014 0.000 0.819 3 K CB 1.897 34.396 32.500 -0.002 0.000 1.333 3 K HN 0.482 nan 8.250 nan 0.000 0.434 4 I N 2.684 123.226 120.570 -0.047 0.000 2.396 4 I HA 0.492 4.662 4.170 0.000 0.000 0.292 4 I C 0.309 176.397 176.117 -0.050 0.000 0.999 4 I CA -0.687 60.570 61.300 -0.072 0.000 1.310 4 I CB 0.922 38.891 38.000 -0.052 0.000 1.404 4 I HN 0.806 nan 8.210 nan 0.000 0.496 5 R N 5.862 126.330 120.500 -0.054 0.000 3.174 5 R HA 0.719 5.059 4.340 0.000 0.000 0.261 5 R C -1.944 174.345 176.300 -0.018 0.000 1.071 5 R CA -0.993 55.088 56.100 -0.033 0.000 0.936 5 R CB 1.174 31.472 30.300 -0.004 0.000 1.436 5 R HN 0.432 nan 8.270 nan 0.000 0.424 6 L N -1.554 119.691 121.223 0.037 0.000 2.455 6 L HA 0.888 5.228 4.340 0.000 0.000 0.264 6 L C -1.086 176.013 176.870 0.382 0.000 0.968 6 L CA -0.985 53.943 54.840 0.148 0.000 0.827 6 L CB 1.378 43.494 42.059 0.096 0.000 1.317 6 L HN 0.886 nan 8.230 nan 0.000 0.407 7 A N 2.595 125.638 122.820 0.372 0.000 2.291 7 A HA 0.606 4.926 4.320 0.000 0.000 0.311 7 A C -0.025 177.641 177.584 0.136 0.000 1.224 7 A CA -0.668 51.557 52.037 0.313 0.000 0.821 7 A CB 1.087 20.247 19.000 0.267 0.000 1.172 7 A HN 0.694 nan 8.150 nan 0.000 0.494 8 R N 2.797 123.095 120.500 -0.337 0.000 2.474 8 R HA 0.100 4.440 4.340 0.000 0.000 0.339 8 R C -1.499 174.693 176.300 -0.180 0.000 1.033 8 R CA 0.408 56.009 56.100 -0.832 0.000 0.997 8 R CB -0.833 29.014 30.300 -0.754 0.000 0.963 8 R HN 0.614 nan 8.270 nan 0.000 0.438 9 F N 2.146 121.929 119.950 -0.280 0.000 2.408 9 F HA 0.494 5.021 4.527 0.000 0.000 0.344 9 F C 1.371 177.139 175.800 -0.053 0.000 1.112 9 F CA 0.677 58.609 58.000 -0.114 0.000 1.096 9 F CB 1.930 40.896 39.000 -0.056 0.000 1.129 9 F HN 0.707 nan 8.300 nan 0.000 0.486 10 G N 1.521 110.337 108.800 0.027 0.000 2.334 10 G HA2 0.245 4.205 3.960 0.000 0.000 0.249 10 G HA3 0.245 4.205 3.960 0.000 0.000 0.249 10 G C -0.902 173.990 174.900 -0.012 0.000 1.327 10 G CA -0.181 44.953 45.100 0.057 0.000 0.979 10 G HN 0.824 nan 8.290 nan 0.000 0.471 11 S N -0.750 114.956 115.700 0.010 0.000 3.831 11 S HA 0.772 5.242 4.470 0.000 0.000 0.222 11 S C 0.035 174.620 174.600 -0.024 0.000 1.036 11 S CA 0.048 58.242 58.200 -0.011 0.000 1.519 11 S CB 0.906 64.111 63.200 0.008 0.000 1.039 11 S HN 0.704 nan 8.310 nan 0.000 0.690 12 K N 0.653 121.040 120.400 -0.020 0.000 2.249 12 K HA 0.359 4.679 4.320 0.000 0.000 0.280 12 K C -0.073 176.531 176.600 0.007 0.000 1.033 12 K CA 0.069 56.315 56.287 -0.068 0.000 0.946 12 K CB -0.169 32.288 32.500 -0.072 0.000 1.005 12 K HN 0.662 nan 8.250 nan 0.000 0.469 13 H N 0.097 119.168 119.070 0.002 0.000 3.538 13 H HA -0.273 4.283 4.556 0.000 0.000 0.237 13 H C -0.351 174.975 175.328 -0.004 0.000 1.048 13 H CA 1.081 57.132 56.048 0.005 0.000 1.204 13 H CB -0.874 28.892 29.762 0.006 0.000 1.226 13 H HN 0.515 nan 8.280 nan 0.000 0.318 14 N N 2.081 120.827 118.700 0.077 0.000 2.645 14 N HA 0.169 4.909 4.740 0.000 0.000 0.233 14 N C -2.719 172.785 175.510 -0.010 0.000 1.058 14 N CA -1.593 51.482 53.050 0.041 0.000 0.942 14 N CB 0.869 39.400 38.487 0.074 0.000 1.210 14 N HN 0.131 nan 8.380 nan 0.000 0.512 15 P HA 0.334 nan 4.420 nan 0.000 0.303 15 P C -1.375 175.772 177.300 -0.256 0.000 1.370 15 P CA -0.431 62.603 63.100 -0.111 0.000 0.854 15 P CB 0.618 32.378 31.700 0.100 0.000 0.946 16 H N 2.289 121.362 119.070 0.006 0.000 2.736 16 H HA 0.339 4.895 4.556 0.000 0.000 0.271 16 H C -0.088 175.287 175.328 0.078 0.000 1.184 16 H CA -0.323 55.763 56.048 0.063 0.000 1.378 16 H CB -0.063 29.724 29.762 0.041 0.000 1.428 16 H HN 0.282 nan 8.280 nan 0.000 0.500 17 Y N 1.129 121.526 120.300 0.163 0.000 2.279 17 Y HA 0.158 4.708 4.550 0.000 0.000 0.350 17 Y C 1.002 176.939 175.900 0.062 0.000 1.288 17 Y CA 0.093 58.288 58.100 0.159 0.000 1.547 17 Y CB 0.704 39.272 38.460 0.180 0.000 1.381 17 Y HN 0.339 nan 8.280 nan 0.000 0.630 18 R N 2.249 122.836 120.500 0.145 0.000 2.335 18 R HA 0.303 4.643 4.340 0.000 0.000 0.302 18 R C -1.232 175.041 176.300 -0.045 0.000 1.147 18 R CA -0.464 55.582 56.100 -0.091 0.000 1.111 18 R CB 0.313 30.391 30.300 -0.369 0.000 1.122 18 R HN 0.651 nan 8.270 nan 0.000 0.557 19 I N 3.367 123.925 120.570 -0.020 0.000 2.849 19 I HA -0.046 4.124 4.170 0.000 0.000 0.288 19 I C 0.061 176.108 176.117 -0.116 0.000 1.156 19 I CA 0.553 61.817 61.300 -0.060 0.000 1.394 19 I CB -0.077 37.880 38.000 -0.073 0.000 1.462 19 I HN 0.007 nan 8.210 nan 0.000 0.587 20 V N 6.698 126.534 119.914 -0.130 0.000 2.888 20 V HA 0.285 4.405 4.120 0.000 0.000 0.309 20 V C -0.173 175.809 176.094 -0.187 0.000 1.114 20 V CA -0.856 61.334 62.300 -0.184 0.000 0.940 20 V CB 2.644 34.313 31.823 -0.257 0.000 1.021 20 V HN 0.357 nan 8.190 nan 0.000 0.426 21 V N 2.270 121.993 119.914 -0.318 0.000 2.427 21 V HA 0.730 4.850 4.120 0.000 0.000 0.268 21 V C 0.445 176.355 176.094 -0.307 0.000 1.046 21 V CA 0.167 62.197 62.300 -0.449 0.000 0.970 21 V CB 0.328 31.497 31.823 -1.091 0.000 1.001 21 V HN 1.066 nan 8.190 nan 0.000 0.476 22 T N 0.491 114.946 114.554 -0.166 0.000 2.645 22 T HA 0.474 4.824 4.350 0.000 0.000 0.273 22 T C -0.699 173.972 174.700 -0.049 0.000 0.960 22 T CA -0.629 61.430 62.100 -0.069 0.000 1.051 22 T CB 2.133 71.011 68.868 0.016 0.000 1.366 22 T HN 0.663 nan 8.240 nan 0.000 0.536 23 D N -0.657 119.740 120.400 -0.006 0.000 2.268 23 D HA 0.508 5.148 4.640 0.000 0.000 0.249 23 D C 0.465 176.774 176.300 0.014 0.000 1.008 23 D CA -0.548 53.458 54.000 0.010 0.000 0.939 23 D CB 2.028 42.841 40.800 0.022 0.000 1.170 23 D HN 0.770 nan 8.370 nan 0.000 0.468 24 A N 2.484 125.313 122.820 0.016 0.000 2.281 24 A HA 0.054 4.374 4.320 0.000 0.000 0.231 24 A C 1.202 178.797 177.584 0.018 0.000 1.317 24 A CA 0.434 52.480 52.037 0.016 0.000 0.959 24 A CB -0.281 18.728 19.000 0.015 0.000 0.900 24 A HN 0.525 nan 8.150 nan 0.000 0.497 25 R N -1.184 119.328 120.500 0.020 0.000 2.562 25 R HA 0.175 4.515 4.340 0.000 0.000 0.191 25 R C 0.052 176.366 176.300 0.024 0.000 0.835 25 R CA -0.661 55.451 56.100 0.020 0.000 1.036 25 R CB -0.040 30.271 30.300 0.019 0.000 1.437 25 R HN 0.184 nan 8.270 nan 0.000 0.654 26 R N 3.155 123.671 120.500 0.027 0.000 2.538 26 R HA -0.052 4.288 4.340 0.000 0.000 0.273 26 R C -0.053 176.271 176.300 0.040 0.000 0.967 26 R CA 0.552 56.673 56.100 0.035 0.000 1.101 26 R CB -0.017 30.309 30.300 0.044 0.000 0.908 26 R HN 0.157 nan 8.270 nan 0.000 0.411 27 K N 2.148 122.572 120.400 0.039 0.000 2.561 27 K HA -0.156 4.164 4.320 0.000 0.000 0.280 27 K C 1.365 178.000 176.600 0.058 0.000 0.975 27 K CA 0.455 56.766 56.287 0.040 0.000 1.024 27 K CB 0.375 32.895 32.500 0.032 0.000 0.883 27 K HN 0.458 nan 8.250 nan 0.000 0.496 28 R N 1.656 122.190 120.500 0.057 0.000 2.377 28 R HA -0.102 4.238 4.340 0.000 0.000 0.207 28 R C 0.255 176.607 176.300 0.087 0.000 1.075 28 R CA 1.535 57.682 56.100 0.079 0.000 1.035 28 R CB 0.148 30.496 30.300 0.081 0.000 0.857 28 R HN 0.507 nan 8.270 nan 0.000 0.475 29 D N -0.595 119.844 120.400 0.065 0.000 2.500 29 D HA 0.162 4.802 4.640 0.000 0.000 0.218 29 D C 0.647 177.002 176.300 0.092 0.000 1.140 29 D CA 0.440 54.470 54.000 0.051 0.000 0.830 29 D CB 0.795 41.583 40.800 -0.020 0.000 1.055 29 D HN 0.365 nan 8.370 nan 0.000 0.512 30 G N 0.642 109.500 108.800 0.098 0.000 2.468 30 G HA2 0.041 4.001 3.960 0.000 0.000 0.264 30 G HA3 0.041 4.001 3.960 0.000 0.000 0.264 30 G C 0.190 175.173 174.900 0.137 0.000 1.460 30 G CA -0.336 44.818 45.100 0.090 0.000 1.060 30 G HN 0.015 nan 8.290 nan 0.000 0.543 31 K N -0.031 120.406 120.400 0.062 0.000 2.276 31 K HA 0.312 4.632 4.320 0.000 0.000 0.283 31 K C -1.028 175.580 176.600 0.013 0.000 1.044 31 K CA -0.424 55.847 56.287 -0.027 0.000 0.944 31 K CB 0.395 32.848 32.500 -0.078 0.000 1.012 31 K HN 0.485 nan 8.250 nan 0.000 0.472 32 Y N 2.568 122.876 120.300 0.014 0.000 2.387 32 Y HA 0.340 4.890 4.550 0.000 0.000 0.336 32 Y C 0.786 176.660 175.900 -0.042 0.000 1.067 32 Y CA -1.192 56.893 58.100 -0.025 0.000 1.114 32 Y CB 0.541 38.985 38.460 -0.027 0.000 1.208 32 Y HN 0.431 nan 8.280 nan 0.000 0.458 33 I N 0.043 120.627 120.570 0.022 0.000 2.315 33 I HA -0.052 4.118 4.170 0.000 0.000 0.248 33 I C 0.656 176.798 176.117 0.043 0.000 1.117 33 I CA 1.300 62.586 61.300 -0.022 0.000 1.404 33 I CB 0.008 37.947 38.000 -0.101 0.000 1.071 33 I HN 0.652 nan 8.210 nan 0.000 0.419 34 E N 1.087 121.297 120.200 0.017 0.000 2.375 34 E HA 0.264 4.614 4.350 0.000 0.000 0.280 34 E C -1.451 175.202 176.600 0.088 0.000 0.972 34 E CA -0.659 55.808 56.400 0.112 0.000 0.782 34 E CB 2.651 32.440 29.700 0.149 0.000 1.229 34 E HN -0.110 nan 8.360 nan 0.000 0.439 35 K N 3.410 123.897 120.400 0.145 0.000 2.240 35 K HA 0.352 4.672 4.320 0.000 0.000 0.271 35 K C 0.535 177.148 176.600 0.022 0.000 1.018 35 K CA -0.162 56.126 56.287 0.002 0.000 0.874 35 K CB 0.246 32.753 32.500 0.012 0.000 1.098 35 K HN 0.559 nan 8.250 nan 0.000 0.458 36 I N 0.699 121.254 120.570 -0.026 0.000 4.025 36 I HA 0.550 4.720 4.170 0.000 0.000 0.336 36 I C 0.583 176.679 176.117 -0.036 0.000 1.390 36 I CA -0.317 60.985 61.300 0.003 0.000 1.099 36 I CB 0.408 38.422 38.000 0.023 0.000 1.049 36 I HN 0.721 nan 8.210 nan 0.000 0.394 37 G N 1.535 110.310 108.800 -0.042 0.000 2.302 37 G HA2 0.160 4.120 3.960 0.000 0.000 0.264 37 G HA3 0.160 4.120 3.960 0.000 0.000 0.264 37 G C -1.760 173.148 174.900 0.014 0.000 1.335 37 G CA -0.327 44.732 45.100 -0.068 0.000 0.982 37 G HN 0.448 nan 8.290 nan 0.000 0.473 38 Y N -2.145 118.139 120.300 -0.026 0.000 2.571 38 Y HA 0.825 5.375 4.550 0.000 0.000 0.341 38 Y C -1.239 174.725 175.900 0.106 0.000 1.076 38 Y CA -1.885 56.222 58.100 0.012 0.000 1.029 38 Y CB 1.870 40.319 38.460 -0.019 0.000 1.308 38 Y HN 1.241 nan 8.280 nan 0.000 0.461 39 Y N 1.962 122.351 120.300 0.149 0.000 2.315 39 Y HA 0.463 5.013 4.550 0.000 0.000 0.324 39 Y C -1.883 174.094 175.900 0.128 0.000 1.062 39 Y CA -1.414 56.704 58.100 0.030 0.000 1.159 39 Y CB 1.514 39.923 38.460 -0.084 0.000 1.145 39 Y HN 0.840 nan 8.280 nan 0.000 0.442 40 D N 8.337 128.560 120.400 -0.296 0.000 2.373 40 D HA 0.409 5.049 4.640 0.000 0.000 0.227 40 D C -2.182 173.763 176.300 -0.592 0.000 1.091 40 D CA -2.612 51.171 54.000 -0.362 0.000 0.840 40 D CB 2.125 42.920 40.800 -0.008 0.000 1.060 40 D HN 0.334 nan 8.370 nan 0.000 0.502 41 P HA 0.036 nan 4.420 nan 0.000 0.229 41 P C 0.530 177.859 177.300 0.050 0.000 1.160 41 P CA 0.560 63.407 63.100 -0.422 0.000 0.777 41 P CB 0.293 31.857 31.700 -0.228 0.000 0.814 42 R N -0.436 120.074 120.500 0.017 0.000 2.356 42 R HA 0.160 4.500 4.340 0.000 0.000 0.234 42 R C 0.541 176.887 176.300 0.076 0.000 0.929 42 R CA -0.065 56.066 56.100 0.050 0.000 1.084 42 R CB -0.187 30.107 30.300 -0.011 0.000 1.105 42 R HN -0.026 nan 8.270 nan 0.000 0.515 43 K N -0.748 119.782 120.400 0.216 0.000 11.088 43 K HA -0.381 3.939 4.320 0.000 0.000 0.518 43 K C 1.199 177.847 176.600 0.080 0.000 0.411 43 K CA 3.194 59.524 56.287 0.072 0.000 1.873 43 K CB -1.861 30.478 32.500 -0.269 0.000 0.794 43 K HN 0.407 nan 8.250 nan 0.000 1.246 44 T N -4.168 110.395 114.554 0.014 0.000 13.157 44 T HA -0.349 4.001 4.350 0.000 0.000 0.419 44 T C 0.590 175.312 174.700 0.037 0.000 1.441 44 T CA 2.927 65.047 62.100 0.035 0.000 2.364 44 T CB -2.578 66.337 68.868 0.078 0.000 2.813 44 T HN 1.227 nan 8.240 nan 0.000 0.644 45 T N 1.318 115.924 114.554 0.086 0.000 2.922 45 T HA 0.651 5.001 4.350 0.000 0.000 0.285 45 T C -1.255 173.482 174.700 0.061 0.000 1.005 45 T CA -1.175 60.973 62.100 0.080 0.000 1.061 45 T CB 1.604 70.542 68.868 0.117 0.000 1.007 45 T HN 0.425 nan 8.240 nan 0.000 0.502 46 P HA -0.104 nan 4.420 nan 0.000 0.216 46 P C 0.286 177.632 177.300 0.077 0.000 1.153 46 P CA 1.107 64.207 63.100 0.000 0.000 0.858 46 P CB 0.031 31.738 31.700 0.012 0.000 0.789 47 D N -0.059 120.440 120.400 0.166 0.000 2.441 47 D HA 0.042 4.682 4.640 0.000 0.000 0.221 47 D C 0.556 177.096 176.300 0.399 0.000 1.156 47 D CA -0.485 53.679 54.000 0.273 0.000 0.896 47 D CB 0.269 41.191 40.800 0.204 0.000 1.028 47 D HN 0.198 nan 8.370 nan 0.000 0.509 48 W N 4.910 126.274 121.300 0.107 0.000 3.107 48 W HA 0.282 4.942 4.660 0.000 0.000 0.293 48 W C -0.763 175.846 176.519 0.150 0.000 1.239 48 W CA -0.402 57.014 57.345 0.119 0.000 1.653 48 W CB -0.605 28.891 29.460 0.060 0.000 1.068 48 W HN 0.163 nan 8.180 nan 0.000 0.615 49 L N 1.676 122.903 121.223 0.007 0.000 2.455 49 L HA 0.595 4.935 4.340 0.000 0.000 0.264 49 L C -0.938 175.779 176.870 -0.254 0.000 0.968 49 L CA -0.640 54.082 54.840 -0.196 0.000 0.827 49 L CB 2.211 44.037 42.059 -0.388 0.000 1.317 49 L HN -0.118 nan 8.230 nan 0.000 0.407 50 K N 4.833 124.896 120.400 -0.560 0.000 2.723 50 K HA 0.488 4.808 4.320 0.000 0.000 0.229 50 K C -1.892 174.442 176.600 -0.444 0.000 1.022 50 K CA -0.471 55.495 56.287 -0.535 0.000 1.045 50 K CB 1.378 33.461 32.500 -0.694 0.000 1.227 50 K HN 0.515 nan 8.250 nan 0.000 0.516 51 V N 2.000 121.769 119.914 -0.242 0.000 2.439 51 V HA 0.181 4.301 4.120 0.000 0.000 0.282 51 V C 0.316 176.354 176.094 -0.094 0.000 1.039 51 V CA -0.899 61.306 62.300 -0.157 0.000 0.913 51 V CB 1.379 33.130 31.823 -0.119 0.000 0.983 51 V HN 0.630 nan 8.190 nan 0.000 0.460 52 D N 3.252 123.618 120.400 -0.057 0.000 2.338 52 D HA 0.088 4.728 4.640 0.000 0.000 0.255 52 D C 1.119 177.422 176.300 0.005 0.000 1.237 52 D CA -0.034 53.959 54.000 -0.013 0.000 0.883 52 D CB 1.901 42.713 40.800 0.020 0.000 1.087 52 D HN 0.487 nan 8.370 nan 0.000 0.485 53 V N 2.150 122.064 119.914 -0.000 0.000 2.667 53 V HA -0.080 4.040 4.120 0.000 0.000 0.252 53 V C 1.784 177.884 176.094 0.010 0.000 1.065 53 V CA 1.212 63.513 62.300 0.000 0.000 1.083 53 V CB -0.325 31.496 31.823 -0.004 0.000 0.692 53 V HN 0.357 nan 8.190 nan 0.000 0.468 54 E N 0.320 120.534 120.200 0.023 0.000 2.201 54 E HA 0.084 4.434 4.350 0.000 0.000 0.193 54 E C 2.292 178.936 176.600 0.074 0.000 0.957 54 E CA 0.377 56.797 56.400 0.033 0.000 0.858 54 E CB -0.119 29.592 29.700 0.018 0.000 0.816 54 E HN 0.298 nan 8.360 nan 0.000 0.475 55 R N 0.024 120.578 120.500 0.090 0.000 2.235 55 R HA 0.107 4.447 4.340 0.000 0.000 0.213 55 R C 1.696 178.178 176.300 0.304 0.000 1.059 55 R CA 0.901 57.101 56.100 0.168 0.000 0.997 55 R CB -0.101 30.288 30.300 0.148 0.000 0.884 55 R HN 0.222 nan 8.270 nan 0.000 0.462 56 A N 0.465 123.402 122.820 0.196 0.000 1.943 56 A HA -0.002 4.318 4.320 0.000 0.000 0.213 56 A C 2.017 179.695 177.584 0.156 0.000 1.181 56 A CA 0.297 52.453 52.037 0.198 0.000 0.653 56 A CB -0.094 18.954 19.000 0.081 0.000 0.833 56 A HN 0.027 nan 8.150 nan 0.000 0.451 57 R N -1.509 119.038 120.500 0.079 0.000 2.200 57 R HA -0.151 4.189 4.340 0.000 0.000 0.234 57 R C 1.768 178.087 176.300 0.031 0.000 1.127 57 R CA 1.568 57.675 56.100 0.013 0.000 0.989 57 R CB -0.625 29.670 30.300 -0.008 0.000 0.869 57 R HN 0.780 nan 8.270 nan 0.000 0.459 58 Y N -1.113 119.158 120.300 -0.048 0.000 2.314 58 Y HA -0.128 4.422 4.550 0.000 0.000 0.294 58 Y C 1.389 177.167 175.900 -0.203 0.000 1.119 58 Y CA 0.885 58.890 58.100 -0.159 0.000 1.179 58 Y CB -0.197 38.116 38.460 -0.245 0.000 1.025 58 Y HN -0.052 nan 8.280 nan 0.000 0.541 59 W N 0.324 121.635 121.300 0.019 0.000 3.077 59 W HA 0.074 4.734 4.660 0.000 0.000 0.245 59 W C 1.434 177.891 176.519 -0.104 0.000 1.316 59 W CA 0.345 57.659 57.345 -0.051 0.000 1.537 59 W CB 0.143 29.633 29.460 0.049 0.000 1.131 59 W HN 0.120 nan 8.180 nan 0.000 0.695 60 L N -0.720 120.522 121.223 0.032 0.000 2.388 60 L HA -0.090 4.250 4.340 0.000 0.000 0.209 60 L C 2.729 179.538 176.870 -0.101 0.000 1.061 60 L CA 0.951 55.772 54.840 -0.033 0.000 0.834 60 L CB -0.708 41.301 42.059 -0.083 0.000 1.029 60 L HN -0.067 nan 8.230 nan 0.000 0.473 61 S N 0.546 116.142 115.700 -0.173 0.000 2.368 61 S HA -0.152 4.318 4.470 0.000 0.000 0.226 61 S C 0.974 175.468 174.600 -0.176 0.000 1.044 61 S CA 1.047 59.134 58.200 -0.188 0.000 1.062 61 S CB -1.500 61.547 63.200 -0.255 0.000 0.931 61 S HN 0.189 nan 8.310 nan 0.000 0.440 62 V N 0.394 120.164 119.914 -0.239 0.000 2.488 62 V HA 0.741 4.861 4.120 0.000 0.000 0.277 62 V C 0.944 177.002 176.094 -0.061 0.000 1.046 62 V CA -0.512 61.698 62.300 -0.151 0.000 0.986 62 V CB 0.410 32.119 31.823 -0.189 0.000 0.989 62 V HN 0.373 nan 8.190 nan 0.000 0.475 63 G N 3.837 112.623 108.800 -0.024 0.000 2.909 63 G HA2 0.376 4.336 3.960 0.000 0.000 0.269 63 G HA3 0.376 4.336 3.960 0.000 0.000 0.269 63 G C 0.589 175.517 174.900 0.046 0.000 0.726 63 G CA 0.151 45.256 45.100 0.009 0.000 2.082 63 G HN 1.565 nan 8.290 nan 0.000 0.588 64 A N 1.786 124.660 122.820 0.090 0.000 2.666 64 A HA 0.413 4.733 4.320 0.000 0.000 0.301 64 A C 0.688 178.314 177.584 0.071 0.000 1.470 64 A CA -0.280 51.829 52.037 0.120 0.000 1.159 64 A CB 0.087 19.235 19.000 0.246 0.000 1.116 64 A HN 0.548 nan 8.150 nan 0.000 0.548 65 Q N 2.577 122.405 119.800 0.047 0.000 2.330 65 Q HA 0.284 4.624 4.340 0.000 0.000 0.279 65 Q C -2.220 173.796 176.000 0.026 0.000 1.024 65 Q CA -0.623 55.202 55.803 0.036 0.000 0.900 65 Q CB 0.642 29.396 28.738 0.027 0.000 1.221 65 Q HN 0.496 nan 8.270 nan 0.000 0.396 66 P HA 0.240 nan 4.420 nan 0.000 0.280 66 P C -0.907 176.391 177.300 -0.002 0.000 1.272 66 P CA -0.577 62.532 63.100 0.016 0.000 0.819 66 P CB 0.926 32.651 31.700 0.042 0.000 1.122 67 T N 0.011 114.551 114.554 -0.023 0.000 2.828 67 T HA 0.083 4.433 4.350 0.000 0.000 0.290 67 T C 0.909 175.579 174.700 -0.049 0.000 1.019 67 T CA -0.042 62.037 62.100 -0.035 0.000 1.031 67 T CB 0.013 68.853 68.868 -0.048 0.000 1.001 67 T HN 0.322 nan 8.240 nan 0.000 0.531 68 D N 1.127 121.494 120.400 -0.055 0.000 2.178 68 D HA -0.068 4.572 4.640 0.000 0.000 0.201 68 D C 2.233 178.473 176.300 -0.100 0.000 0.980 68 D CA 1.401 55.360 54.000 -0.068 0.000 0.842 68 D CB -0.266 40.499 40.800 -0.058 0.000 0.948 68 D HN 0.731 nan 8.370 nan 0.000 0.472 69 T N -2.842 111.640 114.554 -0.120 0.000 3.081 69 T HA 0.402 4.752 4.350 0.000 0.000 0.250 69 T C 1.705 176.271 174.700 -0.223 0.000 1.100 69 T CA 0.461 62.455 62.100 -0.177 0.000 1.038 69 T CB 0.498 69.248 68.868 -0.196 0.000 0.962 69 T HN 0.042 nan 8.240 nan 0.000 0.516 70 A N 2.141 124.865 122.820 -0.160 0.000 1.924 70 A HA 0.263 4.583 4.320 0.000 0.000 0.211 70 A C 2.411 179.943 177.584 -0.088 0.000 1.198 70 A CA 0.650 52.601 52.037 -0.144 0.000 0.657 70 A CB -0.495 18.449 19.000 -0.094 0.000 0.852 70 A HN 0.391 nan 8.150 nan 0.000 0.454 71 R N 0.132 120.604 120.500 -0.047 0.000 2.120 71 R HA -0.141 4.199 4.340 0.000 0.000 0.234 71 R C 2.331 178.564 176.300 -0.112 0.000 1.123 71 R CA 1.573 57.678 56.100 0.007 0.000 0.975 71 R CB -0.322 29.974 30.300 -0.006 0.000 0.866 71 R HN 0.511 nan 8.270 nan 0.000 0.446 72 R N 0.809 121.214 120.500 -0.158 0.000 2.092 72 R HA -0.082 4.258 4.340 0.000 0.000 0.231 72 R C 1.833 178.027 176.300 -0.175 0.000 1.119 72 R CA 1.277 57.266 56.100 -0.185 0.000 0.970 72 R CB -0.276 29.920 30.300 -0.173 0.000 0.864 72 R HN 0.332 nan 8.270 nan 0.000 0.440 73 L N 0.979 122.079 121.223 -0.205 0.000 2.599 73 L HA 0.026 4.366 4.340 0.000 0.000 0.230 73 L C 1.733 178.523 176.870 -0.133 0.000 1.141 73 L CA 0.133 54.824 54.840 -0.248 0.000 0.877 73 L CB 0.151 41.956 42.059 -0.424 0.000 1.009 73 L HN 0.236 nan 8.230 nan 0.000 0.447 74 L N -1.459 119.751 121.223 -0.022 0.000 2.388 74 L HA 0.054 4.394 4.340 0.000 0.000 0.209 74 L C 2.583 179.568 176.870 0.192 0.000 1.061 74 L CA 0.289 55.187 54.840 0.097 0.000 0.834 74 L CB -0.243 41.943 42.059 0.212 0.000 1.029 74 L HN 0.119 nan 8.230 nan 0.000 0.473 75 R N 0.280 120.874 120.500 0.157 0.000 2.115 75 R HA -0.161 4.179 4.340 0.000 0.000 0.230 75 R C 2.206 178.520 176.300 0.024 0.000 1.111 75 R CA 1.289 57.443 56.100 0.090 0.000 0.976 75 R CB 0.002 30.141 30.300 -0.268 0.000 0.870 75 R HN 0.380 nan 8.270 nan 0.000 0.445 76 Q N -0.113 119.672 119.800 -0.026 0.000 2.016 76 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 76 Q C 1.634 177.631 176.000 -0.005 0.000 0.978 76 Q CA 1.695 57.482 55.803 -0.026 0.000 0.833 76 Q CB -0.070 28.628 28.738 -0.067 0.000 0.895 76 Q HN 0.404 nan 8.270 nan 0.000 0.427 77 A N -0.213 122.597 122.820 -0.018 0.000 2.209 77 A HA 0.207 4.527 4.320 0.000 0.000 0.212 77 A C 1.085 178.679 177.584 0.015 0.000 1.158 77 A CA 0.995 53.023 52.037 -0.015 0.000 0.742 77 A CB -0.392 18.577 19.000 -0.051 0.000 0.790 77 A HN 0.611 nan 8.150 nan 0.000 0.472 78 G N -1.629 107.199 108.800 0.047 0.000 2.600 78 G HA2 -0.087 3.873 3.960 0.000 0.000 0.251 78 G HA3 -0.087 3.873 3.960 0.000 0.000 0.251 78 G C 0.219 175.151 174.900 0.054 0.000 1.142 78 G CA 0.014 45.149 45.100 0.058 0.000 0.994 78 G HN 0.764 nan 8.290 nan 0.000 0.511 79 V N -1.123 118.848 119.914 0.094 0.000 3.556 79 V HA 0.330 4.450 4.120 0.000 0.000 0.287 79 V C 1.742 177.751 176.094 -0.141 0.000 1.422 79 V CA 0.971 63.260 62.300 -0.019 0.000 1.038 79 V CB -0.173 31.617 31.823 -0.054 0.000 0.850 79 V HN 0.393 nan 8.190 nan 0.000 0.437 80 F N -0.083 119.858 119.950 -0.014 0.000 2.694 80 F HA 0.363 4.890 4.527 0.000 0.000 0.292 80 F C 1.422 177.216 175.800 -0.009 0.000 1.121 80 F CA -0.414 57.579 58.000 -0.012 0.000 1.352 80 F CB 0.238 39.228 39.000 -0.017 0.000 1.107 80 F HN -0.124 nan 8.300 nan 0.000 0.597 81 R N 2.661 123.252 120.500 0.152 0.000 2.586 81 R HA -0.084 4.256 4.340 0.000 0.000 0.346 81 R C 1.421 177.750 176.300 0.048 0.000 1.044 81 R CA 0.114 56.265 56.100 0.085 0.000 1.004 81 R CB 0.055 30.391 30.300 0.061 0.000 0.968 81 R HN 0.506 nan 8.270 nan 0.000 0.438 82 Q N 2.613 122.442 119.800 0.048 0.000 2.123 82 Q HA 0.003 4.343 4.340 0.000 0.000 0.196 82 Q C -0.283 175.729 176.000 0.019 0.000 0.958 82 Q CA -0.054 55.764 55.803 0.025 0.000 0.841 82 Q CB 0.152 28.905 28.738 0.026 0.000 0.915 82 Q HN 0.481 nan 8.270 nan 0.000 0.455 83 E N 0.000 120.214 120.200 0.023 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.410 56.400 0.017 0.000 0.976 83 E CB 0.000 29.709 29.700 0.016 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440