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 1utv_1_R DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.733 174.700 0.055 0.000 0.000 5 T CA 0.000 62.126 62.100 0.044 0.000 0.000 5 T CB 0.000 68.886 68.868 0.029 0.000 0.000 6 N N 1.301 120.038 118.700 0.060 0.000 2.376 6 N HA 0.391 5.130 4.740 -0.001 0.000 0.249 6 N C -0.056 175.514 175.510 0.100 0.000 1.140 6 N CA -0.156 52.938 53.050 0.075 0.000 0.870 6 N CB 0.456 38.977 38.487 0.056 0.000 1.124 6 N HN 0.364 nan 8.380 nan 0.000 0.505 7 S N -0.454 115.319 115.700 0.121 0.000 2.634 7 S HA 0.074 4.543 4.470 -0.001 0.000 0.261 7 S C -0.080 174.636 174.600 0.194 0.000 1.271 7 S CA -0.510 57.779 58.200 0.149 0.000 0.985 7 S CB 0.516 63.825 63.200 0.182 0.000 0.968 7 S HN 0.287 nan 8.310 nan 0.000 0.568 8 D N 0.679 121.193 120.400 0.192 0.000 2.378 8 D HA 0.321 4.960 4.640 -0.001 0.000 0.238 8 D C -0.409 176.011 176.300 0.200 0.000 1.180 8 D CA 0.663 54.746 54.000 0.137 0.000 0.895 8 D CB 0.407 41.288 40.800 0.135 0.000 1.192 8 D HN 0.364 nan 8.370 nan 0.000 0.438 9 F N -1.184 118.786 119.950 0.032 0.000 2.650 9 F HA 0.590 5.117 4.527 -0.000 0.000 0.320 9 F C -0.903 174.841 175.800 -0.092 0.000 1.091 9 F CA -1.231 56.723 58.000 -0.076 0.000 0.962 9 F CB 0.783 39.750 39.000 -0.055 0.000 1.363 9 F HN 0.084 nan 8.300 nan 0.000 0.482 10 V N -0.137 119.816 119.914 0.065 0.000 2.769 10 V HA 0.869 4.988 4.120 -0.001 0.000 0.312 10 V C -1.182 175.020 176.094 0.180 0.000 1.061 10 V CA -1.034 61.275 62.300 0.014 0.000 0.931 10 V CB 1.208 32.977 31.823 -0.091 0.000 1.010 10 V HN 0.856 nan 8.190 nan 0.000 0.433 11 V N 5.142 125.147 119.914 0.151 0.000 2.435 11 V HA 0.589 4.708 4.120 -0.001 0.000 0.290 11 V C -0.297 175.849 176.094 0.086 0.000 1.030 11 V CA -0.254 62.135 62.300 0.149 0.000 0.881 11 V CB 1.339 33.272 31.823 0.182 0.000 0.983 11 V HN 0.821 nan 8.190 nan 0.000 0.445 12 I N 4.820 125.434 120.570 0.073 0.000 2.439 12 I HA 0.455 4.624 4.170 -0.001 0.000 0.285 12 I C -0.214 175.948 176.117 0.075 0.000 1.021 12 I CA -0.286 61.052 61.300 0.063 0.000 1.091 12 I CB 1.686 39.705 38.000 0.032 0.000 1.242 12 I HN 0.459 nan 8.210 nan 0.000 0.439 13 K N 5.579 126.045 120.400 0.110 0.000 2.339 13 K HA 0.742 5.061 4.320 -0.001 0.000 0.264 13 K C -0.456 176.191 176.600 0.079 0.000 0.986 13 K CA -0.599 55.743 56.287 0.090 0.000 0.866 13 K CB 1.471 34.033 32.500 0.103 0.000 1.103 13 K HN 0.730 nan 8.250 nan 0.000 0.441 14 A N 5.252 128.099 122.820 0.045 0.000 2.492 14 A HA 0.166 4.485 4.320 -0.001 0.000 0.254 14 A C 0.664 178.266 177.584 0.030 0.000 1.091 14 A CA -0.111 51.946 52.037 0.033 0.000 0.768 14 A CB -0.042 18.969 19.000 0.017 0.000 1.028 14 A HN 0.922 nan 8.150 nan 0.000 0.498 15 L N 1.586 122.830 121.223 0.035 0.000 2.607 15 L HA 0.213 4.552 4.340 -0.001 0.000 0.228 15 L C 0.870 177.748 176.870 0.014 0.000 1.123 15 L CA 0.308 55.163 54.840 0.026 0.000 0.890 15 L CB -0.380 41.706 42.059 0.044 0.000 1.103 15 L HN 0.949 nan 8.230 nan 0.000 0.468 16 E N -1.982 118.224 120.200 0.011 0.000 2.430 16 E HA 0.253 4.602 4.350 -0.001 0.000 0.279 16 E C -1.492 175.109 176.600 0.001 0.000 1.003 16 E CA -0.958 55.445 56.400 0.004 0.000 0.801 16 E CB 1.247 30.949 29.700 0.003 0.000 1.313 16 E HN -0.219 nan 8.360 nan 0.000 0.459 17 D N 0.192 120.590 120.400 -0.002 0.000 2.399 17 D HA 0.311 4.950 4.640 -0.001 0.000 0.241 17 D C 0.921 177.216 176.300 -0.008 0.000 1.133 17 D CA 1.863 55.860 54.000 -0.005 0.000 0.890 17 D CB 0.980 41.776 40.800 -0.005 0.000 1.201 17 D HN 0.852 nan 8.370 nan 0.000 0.432 18 G N 0.530 109.323 108.800 -0.011 0.000 2.160 18 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.244 18 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.244 18 G C 0.281 175.166 174.900 -0.024 0.000 1.022 18 G CA 0.025 45.114 45.100 -0.019 0.000 0.741 18 G HN 0.465 nan 8.290 nan 0.000 0.508 19 V N 0.878 120.782 119.914 -0.018 0.000 2.655 19 V HA 0.225 4.344 4.120 -0.001 0.000 0.300 19 V C 0.593 176.667 176.094 -0.033 0.000 1.044 19 V CA -0.206 62.082 62.300 -0.021 0.000 1.095 19 V CB 1.294 33.113 31.823 -0.006 0.000 0.952 19 V HN 0.418 nan 8.190 nan 0.000 0.485 20 N N 3.229 121.899 118.700 -0.049 0.000 2.446 20 N HA 0.363 5.102 4.740 -0.001 0.000 0.265 20 N C -0.959 174.512 175.510 -0.064 0.000 0.975 20 N CA -0.271 52.734 53.050 -0.074 0.000 0.928 20 N CB 2.025 40.444 38.487 -0.114 0.000 1.160 20 N HN 0.383 nan 8.380 nan 0.000 0.495 21 V N 4.879 124.764 119.914 -0.048 0.000 2.333 21 V HA 0.422 4.541 4.120 -0.001 0.000 0.274 21 V C 0.402 176.476 176.094 -0.032 0.000 1.028 21 V CA -0.502 61.781 62.300 -0.029 0.000 0.851 21 V CB 0.536 32.359 31.823 -0.001 0.000 1.000 21 V HN 0.447 nan 8.190 nan 0.000 0.456 22 I N 4.204 124.749 120.570 -0.042 0.000 2.339 22 I HA 0.537 4.707 4.170 -0.001 0.000 0.290 22 I C 0.923 177.040 176.117 0.000 0.000 0.994 22 I CA -0.226 61.047 61.300 -0.044 0.000 1.191 22 I CB 1.670 39.603 38.000 -0.112 0.000 1.343 22 I HN 0.653 nan 8.210 nan 0.000 0.458 23 G N 6.940 115.718 108.800 -0.036 0.000 2.320 23 G HA2 0.573 4.532 3.960 -0.001 0.000 0.300 23 G HA3 0.573 4.532 3.960 -0.001 0.000 0.300 23 G C -0.759 174.122 174.900 -0.032 0.000 1.126 23 G CA -0.357 44.703 45.100 -0.067 0.000 0.896 23 G HN 0.269 nan 8.290 nan 0.000 0.436 24 L N 2.098 123.416 121.223 0.159 0.000 2.307 24 L HA 0.383 4.722 4.340 -0.001 0.000 0.282 24 L C 1.238 178.296 176.870 0.313 0.000 1.051 24 L CA -0.623 54.349 54.840 0.220 0.000 0.804 24 L CB 1.493 43.654 42.059 0.171 0.000 1.197 24 L HN 0.650 nan 8.230 nan 0.000 0.431 25 T N 0.238 114.982 114.554 0.317 0.000 2.902 25 T HA 0.182 4.531 4.350 -0.001 0.000 0.301 25 T C 0.378 175.167 174.700 0.149 0.000 1.012 25 T CA -0.598 61.654 62.100 0.253 0.000 1.151 25 T CB 0.334 69.301 68.868 0.166 0.000 0.946 25 T HN 0.579 nan 8.240 nan 0.000 0.542 26 R N 1.765 122.327 120.500 0.103 0.000 2.543 26 R HA 0.509 4.848 4.340 -0.001 0.000 0.277 26 R C 0.768 177.078 176.300 0.016 0.000 1.074 26 R CA 0.896 57.023 56.100 0.045 0.000 1.076 26 R CB -0.318 29.983 30.300 0.002 0.000 0.993 26 R HN 1.186 nan 8.270 nan 0.000 0.459 27 G N 1.203 110.009 108.800 0.011 0.000 2.316 27 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.349 27 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.349 27 G C 0.083 174.990 174.900 0.012 0.000 1.274 27 G CA -0.165 44.937 45.100 0.003 0.000 1.018 27 G HN 0.704 nan 8.290 nan 0.000 0.486 28 A N -0.890 121.935 122.820 0.010 0.000 1.969 28 A HA 0.238 4.557 4.320 -0.001 0.000 0.218 28 A C 0.862 178.458 177.584 0.020 0.000 1.169 28 A CA 2.280 54.324 52.037 0.012 0.000 0.635 28 A CB -0.340 18.665 19.000 0.008 0.000 0.810 28 A HN 0.615 nan 8.150 nan 0.000 0.445 29 D N -0.163 120.253 120.400 0.026 0.000 2.163 29 D HA 0.443 5.082 4.640 -0.001 0.000 0.248 29 D C -0.866 175.465 176.300 0.052 0.000 1.035 29 D CA 0.262 54.283 54.000 0.035 0.000 0.872 29 D CB 1.380 42.200 40.800 0.033 0.000 1.183 29 D HN -0.039 nan 8.370 nan 0.000 0.445 30 T N 2.529 117.118 114.554 0.058 0.000 2.864 30 T HA 0.490 4.839 4.350 -0.001 0.000 0.310 30 T C 0.117 174.873 174.700 0.093 0.000 1.040 30 T CA -0.861 61.287 62.100 0.079 0.000 0.977 30 T CB 0.825 69.734 68.868 0.069 0.000 0.976 30 T HN 0.395 nan 8.240 nan 0.000 0.459 31 R N 1.500 122.070 120.500 0.116 0.000 2.764 31 R HA 0.672 5.011 4.340 -0.001 0.000 0.270 31 R C -1.077 175.334 176.300 0.185 0.000 1.014 31 R CA -1.163 55.017 56.100 0.135 0.000 0.904 31 R CB 1.051 31.392 30.300 0.070 0.000 1.236 31 R HN 0.422 nan 8.270 nan 0.000 0.466 32 F N 1.235 121.212 119.950 0.044 0.000 2.443 32 F HA 0.330 4.856 4.527 -0.002 0.000 0.353 32 F C 0.650 176.476 175.800 0.043 0.000 1.101 32 F CA -0.145 57.859 58.000 0.006 0.000 1.226 32 F CB 0.728 39.703 39.000 -0.041 0.000 1.140 32 F HN 0.848 nan 8.300 nan 0.000 0.557 33 H N -0.001 119.066 119.070 -0.006 0.000 2.885 33 H HA 0.334 4.889 4.556 -0.002 0.000 0.260 33 H C -0.613 174.738 175.328 0.039 0.000 0.985 33 H CA 0.274 56.266 56.048 -0.093 0.000 1.210 33 H CB -0.140 29.630 29.762 0.014 0.000 1.466 33 H HN 0.789 nan 8.280 nan 0.000 0.493 34 H N -0.335 118.556 119.070 -0.297 0.000 3.086 34 H HA 0.512 5.067 4.556 -0.002 0.000 0.353 34 H C -1.683 173.712 175.328 0.111 0.000 1.134 34 H CA -0.702 55.318 56.048 -0.047 0.000 1.248 34 H CB 2.066 31.791 29.762 -0.061 0.000 1.878 34 H HN 0.164 nan 8.280 nan 0.000 0.527 35 S N 3.292 118.798 115.700 -0.324 0.000 2.596 35 S HA 0.273 4.743 4.470 -0.001 0.000 0.318 35 S C -0.997 173.320 174.600 -0.471 0.000 1.097 35 S CA -0.672 57.365 58.200 -0.272 0.000 1.080 35 S CB 0.768 63.859 63.200 -0.181 0.000 0.991 35 S HN 0.636 nan 8.310 nan 0.000 0.471 36 E N 3.355 123.423 120.200 -0.221 0.000 2.130 36 E HA 0.335 4.684 4.350 -0.001 0.000 0.284 36 E C -0.724 175.852 176.600 -0.040 0.000 1.018 36 E CA -0.354 56.018 56.400 -0.048 0.000 0.817 36 E CB 0.590 30.378 29.700 0.146 0.000 1.078 36 E HN 0.363 nan 8.360 nan 0.000 0.396 37 K N 3.618 123.996 120.400 -0.038 0.000 2.322 37 K HA 0.346 4.666 4.320 -0.001 0.000 0.283 37 K C -0.824 175.773 176.600 -0.006 0.000 1.042 37 K CA -0.057 56.213 56.287 -0.028 0.000 0.958 37 K CB 0.413 32.897 32.500 -0.027 0.000 0.984 37 K HN 0.522 nan 8.250 nan 0.000 0.473 38 L N 3.669 124.888 121.223 -0.006 0.000 2.333 38 L HA 0.374 4.713 4.340 -0.001 0.000 0.280 38 L C -0.301 176.569 176.870 -0.000 0.000 1.004 38 L CA -1.017 53.825 54.840 0.002 0.000 0.820 38 L CB 1.771 43.835 42.059 0.008 0.000 1.247 38 L HN 0.621 nan 8.230 nan 0.000 0.416 39 D N 2.006 122.406 120.400 0.001 0.000 2.383 39 D HA 0.109 4.748 4.640 -0.001 0.000 0.248 39 D C 0.013 176.314 176.300 0.002 0.000 1.170 39 D CA -0.441 53.559 54.000 -0.000 0.000 0.977 39 D CB 1.059 41.859 40.800 -0.001 0.000 1.120 39 D HN 0.282 nan 8.370 nan 0.000 0.481 40 K N -0.094 120.306 120.400 0.000 0.000 2.491 40 K HA 0.122 4.441 4.320 -0.001 0.000 0.279 40 K C 0.939 177.539 176.600 -0.001 0.000 1.026 40 K CA 0.918 57.206 56.287 0.001 0.000 1.070 40 K CB -0.106 32.393 32.500 -0.002 0.000 0.887 40 K HN 0.621 nan 8.250 nan 0.000 0.481 41 G N 2.858 111.659 108.800 0.001 0.000 2.205 41 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.261 41 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.261 41 G C -0.199 174.702 174.900 0.001 0.000 0.980 41 G CA 0.295 45.393 45.100 -0.004 0.000 0.632 41 G HN 0.696 nan 8.290 nan 0.000 0.533 42 E N -0.163 120.040 120.200 0.005 0.000 2.383 42 E HA 0.460 4.809 4.350 -0.001 0.000 0.264 42 E C -0.155 176.454 176.600 0.014 0.000 1.050 42 E CA -0.118 56.286 56.400 0.007 0.000 0.896 42 E CB 1.801 31.506 29.700 0.007 0.000 0.982 42 E HN 0.138 nan 8.360 nan 0.000 0.424 43 V N 3.464 123.386 119.914 0.014 0.000 2.540 43 V HA 0.310 4.429 4.120 -0.001 0.000 0.302 43 V C -0.775 175.329 176.094 0.016 0.000 1.035 43 V CA -0.804 61.510 62.300 0.022 0.000 0.873 43 V CB 1.602 33.437 31.823 0.021 0.000 0.992 43 V HN 0.416 nan 8.190 nan 0.000 0.428 44 L N 6.313 127.550 121.223 0.023 0.000 2.341 44 L HA 0.727 5.066 4.340 -0.001 0.000 0.278 44 L C -0.916 175.965 176.870 0.017 0.000 1.005 44 L CA 0.015 54.864 54.840 0.015 0.000 0.818 44 L CB 1.620 43.691 42.059 0.020 0.000 1.259 44 L HN 0.575 nan 8.230 nan 0.000 0.418 45 I N 5.349 125.913 120.570 -0.010 0.000 2.382 45 I HA 0.719 4.888 4.170 -0.001 0.000 0.285 45 I C -0.279 175.819 176.117 -0.032 0.000 1.007 45 I CA -0.160 61.129 61.300 -0.019 0.000 1.142 45 I CB 1.652 39.572 38.000 -0.134 0.000 1.289 45 I HN 0.709 nan 8.210 nan 0.000 0.453 46 A N 5.922 128.752 122.820 0.015 0.000 2.343 46 A HA 0.675 4.995 4.320 -0.001 0.000 0.308 46 A C -0.545 177.023 177.584 -0.026 0.000 1.092 46 A CA -0.606 51.419 52.037 -0.021 0.000 0.751 46 A CB 1.022 19.997 19.000 -0.043 0.000 1.203 46 A HN 0.658 nan 8.150 nan 0.000 0.452 47 Q N 0.531 120.325 119.800 -0.011 0.000 2.317 47 Q HA 0.431 4.770 4.340 -0.001 0.000 0.229 47 Q C -1.087 174.833 176.000 -0.134 0.000 0.984 47 Q CA -0.096 55.713 55.803 0.011 0.000 0.911 47 Q CB 0.797 29.585 28.738 0.083 0.000 1.217 47 Q HN 0.657 nan 8.270 nan 0.000 0.501 48 F N 0.661 120.671 119.950 0.099 0.000 2.429 48 F HA 0.238 4.764 4.527 -0.001 0.000 0.348 48 F C 0.965 176.807 175.800 0.070 0.000 1.109 48 F CA 0.074 58.120 58.000 0.077 0.000 1.232 48 F CB 1.031 40.061 39.000 0.049 0.000 1.157 48 F HN 0.494 nan 8.300 nan 0.000 0.564 49 T N -2.074 112.630 114.554 0.250 0.000 2.696 49 T HA 0.250 4.599 4.350 -0.001 0.000 0.291 49 T C 0.759 175.511 174.700 0.087 0.000 1.095 49 T CA -0.711 61.478 62.100 0.149 0.000 1.026 49 T CB 1.285 70.237 68.868 0.140 0.000 1.390 49 T HN 0.640 nan 8.240 nan 0.000 0.513 50 E N -0.212 119.998 120.200 0.017 0.000 2.171 50 E HA -0.276 4.073 4.350 -0.001 0.000 0.197 50 E C 1.228 177.629 176.600 -0.330 0.000 0.997 50 E CA 1.868 58.171 56.400 -0.161 0.000 0.810 50 E CB -0.199 29.364 29.700 -0.229 0.000 0.738 50 E HN 0.759 nan 8.360 nan 0.000 0.467 51 H N -1.697 117.365 119.070 -0.015 0.000 2.654 51 H HA 0.226 4.781 4.556 -0.002 0.000 0.264 51 H C -0.343 174.976 175.328 -0.015 0.000 0.954 51 H CA 0.743 56.734 56.048 -0.096 0.000 1.199 51 H CB 1.102 30.715 29.762 -0.249 0.000 1.446 51 H HN -0.106 nan 8.280 nan 0.000 0.516 52 T N -0.016 114.663 114.554 0.208 0.000 2.864 52 T HA 0.206 4.555 4.350 -0.001 0.000 0.299 52 T C 0.477 175.382 174.700 0.342 0.000 1.011 52 T CA -0.435 61.862 62.100 0.328 0.000 0.975 52 T CB 1.302 70.378 68.868 0.347 0.000 0.962 52 T HN 0.291 nan 8.240 nan 0.000 0.448 53 S N 1.041 116.918 115.700 0.295 0.000 2.559 53 S HA 0.652 5.121 4.470 -0.001 0.000 0.226 53 S C 0.479 175.225 174.600 0.244 0.000 1.000 53 S CA -0.309 58.027 58.200 0.227 0.000 0.948 53 S CB 0.506 63.751 63.200 0.074 0.000 0.870 53 S HN 0.854 nan 8.310 nan 0.000 0.497 54 A N 0.875 123.912 122.820 0.362 0.000 2.547 54 A HA 0.778 5.097 4.320 -0.001 0.000 0.297 54 A C -1.372 176.390 177.584 0.296 0.000 1.056 54 A CA -0.714 51.534 52.037 0.352 0.000 0.688 54 A CB 1.051 20.159 19.000 0.180 0.000 1.282 54 A HN 0.386 nan 8.150 nan 0.000 0.400 55 I N 1.522 122.246 120.570 0.257 0.000 2.498 55 I HA 0.453 4.622 4.170 -0.001 0.000 0.290 55 I C -0.187 175.974 176.117 0.074 0.000 1.032 55 I CA -0.510 60.852 61.300 0.103 0.000 1.073 55 I CB 2.233 40.222 38.000 -0.018 0.000 1.251 55 I HN 0.650 nan 8.210 nan 0.000 0.426 56 K N 5.809 126.231 120.400 0.035 0.000 2.270 56 K HA 0.705 5.024 4.320 -0.001 0.000 0.255 56 K C -1.575 175.015 176.600 -0.015 0.000 0.936 56 K CA -0.537 55.757 56.287 0.012 0.000 0.809 56 K CB 2.141 34.642 32.500 0.002 0.000 1.131 56 K HN 0.405 nan 8.250 nan 0.000 0.427 57 V N 4.516 124.421 119.914 -0.014 0.000 2.417 57 V HA 0.472 4.591 4.120 -0.001 0.000 0.291 57 V C -0.277 175.800 176.094 -0.028 0.000 1.024 57 V CA -0.863 61.424 62.300 -0.022 0.000 0.861 57 V CB 1.369 33.185 31.823 -0.012 0.000 0.985 57 V HN 0.737 nan 8.190 nan 0.000 0.436 58 R N 2.952 123.428 120.500 -0.041 0.000 2.480 58 R HA 0.699 5.038 4.340 -0.001 0.000 0.306 58 R C 0.044 176.323 176.300 -0.035 0.000 0.958 58 R CA 0.489 56.563 56.100 -0.044 0.000 0.861 58 R CB 1.680 31.938 30.300 -0.071 0.000 1.171 58 R HN 1.183 nan 8.270 nan 0.000 0.445 59 G N 2.641 111.426 108.800 -0.024 0.000 2.541 59 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.686 59 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.686 59 G C -1.468 173.430 174.900 -0.003 0.000 1.286 59 G CA -0.882 44.209 45.100 -0.015 0.000 0.894 59 G HN 0.557 nan 8.290 nan 0.000 0.575 60 K N 0.298 120.701 120.400 0.005 0.000 2.316 60 K HA 0.626 4.945 4.320 -0.001 0.000 0.289 60 K C 0.191 176.811 176.600 0.033 0.000 1.070 60 K CA 0.344 56.642 56.287 0.019 0.000 0.928 60 K CB 0.314 32.826 32.500 0.019 0.000 1.039 60 K HN 1.548 nan 8.250 nan 0.000 0.480 61 A N 4.363 127.211 122.820 0.046 0.000 2.549 61 A HA 0.313 4.632 4.320 -0.001 0.000 0.297 61 A C -2.152 175.502 177.584 0.116 0.000 1.061 61 A CA -0.724 51.356 52.037 0.072 0.000 0.690 61 A CB 0.841 19.866 19.000 0.042 0.000 1.287 61 A HN 0.735 nan 8.150 nan 0.000 0.402 62 Y N 1.632 121.936 120.300 0.005 0.000 2.341 62 Y HA 0.700 5.250 4.550 -0.001 0.000 0.340 62 Y C -0.581 175.327 175.900 0.012 0.000 0.997 62 Y CA -0.332 57.773 58.100 0.009 0.000 1.149 62 Y CB 0.823 39.288 38.460 0.010 0.000 1.171 62 Y HN 0.533 nan 8.280 nan 0.000 0.494 63 I N 5.920 126.341 120.570 -0.248 0.000 2.465 63 I HA 0.338 4.507 4.170 -0.001 0.000 0.291 63 I C -1.006 174.995 176.117 -0.193 0.000 1.014 63 I CA -0.764 60.461 61.300 -0.125 0.000 1.093 63 I CB 2.060 40.010 38.000 -0.083 0.000 1.267 63 I HN 0.499 nan 8.210 nan 0.000 0.431 64 Q N 4.366 124.128 119.800 -0.063 0.000 2.316 64 Q HA 0.588 4.927 4.340 -0.001 0.000 0.264 64 Q C -0.495 175.461 176.000 -0.072 0.000 0.987 64 Q CA -0.702 55.069 55.803 -0.053 0.000 0.852 64 Q CB 2.600 31.361 28.738 0.038 0.000 1.287 64 Q HN 0.774 nan 8.270 nan 0.000 0.448 65 T N -2.263 112.223 114.554 -0.114 0.000 2.831 65 T HA 0.368 4.717 4.350 -0.001 0.000 0.287 65 T C 0.700 175.265 174.700 -0.226 0.000 1.070 65 T CA -0.896 61.081 62.100 -0.204 0.000 1.010 65 T CB 1.403 70.146 68.868 -0.208 0.000 1.264 65 T HN 0.644 nan 8.240 nan 0.000 0.532 66 R N -0.478 119.817 120.500 -0.341 0.000 2.170 66 R HA -0.154 4.185 4.340 -0.001 0.000 0.242 66 R C 1.411 177.649 176.300 -0.104 0.000 1.145 66 R CA 1.631 57.576 56.100 -0.259 0.000 0.984 66 R CB -0.442 29.664 30.300 -0.323 0.000 0.869 66 R HN 0.668 nan 8.270 nan 0.000 0.455 67 H N -1.231 117.806 119.070 -0.055 0.000 2.539 67 H HA 0.286 4.841 4.556 -0.001 0.000 0.267 67 H C 1.101 176.405 175.328 -0.041 0.000 0.982 67 H CA 0.801 56.825 56.048 -0.040 0.000 1.146 67 H CB 0.439 30.181 29.762 -0.033 0.000 1.382 67 H HN 0.487 nan 8.280 nan 0.000 0.577 68 G N 0.013 108.833 108.800 0.035 0.000 2.342 68 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.220 68 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.220 68 G C -0.650 174.221 174.900 -0.047 0.000 1.243 68 G CA -0.416 44.685 45.100 0.001 0.000 1.083 68 G HN 0.455 nan 8.290 nan 0.000 0.500 69 V N -1.251 118.616 119.914 -0.078 0.000 2.617 69 V HA 0.917 5.037 4.120 -0.001 0.000 0.298 69 V C 0.144 176.128 176.094 -0.183 0.000 1.048 69 V CA -0.249 61.933 62.300 -0.196 0.000 0.964 69 V CB 1.412 33.055 31.823 -0.300 0.000 1.004 69 V HN 1.880 nan 8.190 nan 0.000 0.466 70 I N 2.000 122.421 120.570 -0.249 0.000 2.913 70 I HA 0.626 4.795 4.170 -0.001 0.000 0.302 70 I C -0.797 175.193 176.117 -0.212 0.000 1.246 70 I CA -0.240 60.959 61.300 -0.169 0.000 1.010 70 I CB 2.425 40.373 38.000 -0.085 0.000 1.259 70 I HN 0.944 nan 8.210 nan 0.000 0.434 71 E N 3.104 123.231 120.200 -0.122 0.000 2.224 71 E HA 0.535 4.884 4.350 -0.001 0.000 0.265 71 E C -1.235 175.347 176.600 -0.029 0.000 0.878 71 E CA -0.660 55.696 56.400 -0.073 0.000 0.759 71 E CB 1.628 31.316 29.700 -0.022 0.000 1.164 71 E HN 0.623 nan 8.360 nan 0.000 0.414 72 S N 2.738 118.430 115.700 -0.013 0.000 2.585 72 S HA 0.426 4.895 4.470 -0.001 0.000 0.277 72 S C -0.125 174.478 174.600 0.005 0.000 1.241 72 S CA -0.810 57.386 58.200 -0.005 0.000 1.041 72 S CB 1.557 64.753 63.200 -0.006 0.000 0.987 72 S HN 0.446 nan 8.310 nan 0.000 0.512 73 E N 0.590 120.791 120.200 0.002 0.000 2.210 73 E HA 0.546 4.895 4.350 -0.001 0.000 0.266 73 E C 0.342 176.941 176.600 -0.002 0.000 0.883 73 E CA -0.864 55.538 56.400 0.004 0.000 0.761 73 E CB 1.868 31.571 29.700 0.005 0.000 1.156 73 E HN 0.819 nan 8.360 nan 0.000 0.412 74 G N 0.000 108.799 108.800 -0.001 0.000 5.446 74 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 74 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 74 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925