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 2vyx_1_E DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDFFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.895 174.900 -0.009 0.000 0.946 2 G CA 0.000 45.105 45.100 0.008 0.000 0.502 3 K N -0.071 120.326 120.400 -0.005 0.000 2.258 3 K HA 0.563 4.883 4.320 -0.000 0.000 0.264 3 K C -0.804 175.739 176.600 -0.094 0.000 1.007 3 K CA -0.243 55.984 56.287 -0.100 0.000 0.941 3 K CB 1.905 34.315 32.500 -0.150 0.000 0.966 3 K HN 0.210 nan 8.250 nan 0.000 0.480 4 V N 2.251 122.021 119.914 -0.241 0.000 2.656 4 V HA 0.325 4.445 4.120 -0.000 0.000 0.307 4 V C -1.243 174.632 176.094 -0.364 0.000 1.051 4 V CA -0.929 61.285 62.300 -0.144 0.000 0.893 4 V CB 0.979 32.755 31.823 -0.080 0.000 0.999 4 V HN 0.571 nan 8.190 nan 0.000 0.426 5 Y N 2.123 122.390 120.300 -0.055 0.000 2.509 5 Y HA 0.651 5.201 4.550 -0.000 0.000 0.341 5 Y C 0.121 175.883 175.900 -0.230 0.000 1.038 5 Y CA -0.960 57.066 58.100 -0.122 0.000 1.089 5 Y CB 1.748 40.222 38.460 0.023 0.000 1.241 5 Y HN 0.491 nan 8.280 nan 0.000 0.468 6 K N 1.924 122.088 120.400 -0.393 0.000 2.207 6 K HA 0.538 4.858 4.320 -0.000 0.000 0.255 6 K C -1.430 174.909 176.600 -0.435 0.000 0.941 6 K CA -0.843 55.175 56.287 -0.448 0.000 0.825 6 K CB 1.046 33.185 32.500 -0.602 0.000 1.119 6 K HN 0.651 nan 8.250 nan 0.000 0.430 7 K N 2.672 122.979 120.400 -0.155 0.000 2.274 7 K HA 0.317 4.637 4.320 -0.000 0.000 0.262 7 K C -0.878 175.741 176.600 0.031 0.000 0.961 7 K CA -0.945 55.309 56.287 -0.054 0.000 0.833 7 K CB 1.865 34.380 32.500 0.025 0.000 1.102 7 K HN 0.416 nan 8.250 nan 0.000 0.436 8 V N -0.698 119.278 119.914 0.103 0.000 2.628 8 V HA 0.436 4.556 4.120 -0.000 0.000 0.306 8 V C -0.399 175.743 176.094 0.080 0.000 1.045 8 V CA -0.916 61.453 62.300 0.115 0.000 0.905 8 V CB 1.721 33.648 31.823 0.173 0.000 0.997 8 V HN 0.815 nan 8.190 nan 0.000 0.436 9 E N 3.465 123.703 120.200 0.063 0.000 2.089 9 E HA 0.565 4.915 4.350 -0.000 0.000 0.284 9 E C -1.197 175.427 176.600 0.040 0.000 1.023 9 E CA -0.468 55.964 56.400 0.052 0.000 0.819 9 E CB 1.014 30.741 29.700 0.047 0.000 1.076 9 E HN 0.758 nan 8.360 nan 0.000 0.396 10 L N 3.547 124.790 121.223 0.034 0.000 2.330 10 L HA 0.564 4.904 4.340 -0.000 0.000 0.271 10 L C -0.733 176.145 176.870 0.014 0.000 1.013 10 L CA -1.312 53.538 54.840 0.017 0.000 0.816 10 L CB 2.047 44.107 42.059 0.002 0.000 1.287 10 L HN 0.300 nan 8.230 nan 0.000 0.435 11 V N 0.829 120.748 119.914 0.008 0.000 2.376 11 V HA 0.509 4.628 4.120 -0.000 0.000 0.287 11 V C 0.419 176.512 176.094 -0.001 0.000 1.015 11 V CA -0.577 61.728 62.300 0.009 0.000 0.834 11 V CB 1.263 33.095 31.823 0.014 0.000 1.001 11 V HN 0.868 nan 8.190 nan 0.000 0.428 12 G N 2.814 111.608 108.800 -0.008 0.000 2.377 12 G HA2 0.644 4.604 3.960 -0.000 0.000 0.299 12 G HA3 0.644 4.604 3.960 -0.000 0.000 0.299 12 G C -0.037 174.866 174.900 0.006 0.000 1.150 12 G CA -0.105 44.985 45.100 -0.016 0.000 0.847 12 G HN 0.780 nan 8.290 nan 0.000 0.501 13 T N -1.790 112.770 114.554 0.011 0.000 2.916 13 T HA 0.777 5.127 4.350 -0.000 0.000 0.292 13 T C -0.446 174.280 174.700 0.043 0.000 1.055 13 T CA -0.841 61.281 62.100 0.036 0.000 1.009 13 T CB 2.141 71.024 68.868 0.025 0.000 1.118 13 T HN 1.011 nan 8.240 nan 0.000 0.497 14 S N -0.186 115.566 115.700 0.087 0.000 2.543 14 S HA 0.306 4.775 4.470 -0.000 0.000 0.274 14 S C -0.104 174.593 174.600 0.161 0.000 1.149 14 S CA -0.663 57.596 58.200 0.097 0.000 0.866 14 S CB 1.670 64.917 63.200 0.078 0.000 1.111 14 S HN 0.816 nan 8.310 nan 0.000 0.457 15 E N 1.506 121.772 120.200 0.111 0.000 2.478 15 E HA 0.033 4.382 4.350 -0.000 0.000 0.194 15 E C 0.767 177.480 176.600 0.188 0.000 1.045 15 E CA 0.167 56.633 56.400 0.110 0.000 0.868 15 E CB 0.280 30.005 29.700 0.042 0.000 0.885 15 E HN 0.529 nan 8.360 nan 0.000 0.505 16 E N 0.467 120.771 120.200 0.173 0.000 2.057 16 E HA 0.117 4.467 4.350 -0.000 0.000 0.190 16 E C 1.169 177.824 176.600 0.092 0.000 0.969 16 E CA 0.689 57.157 56.400 0.114 0.000 0.812 16 E CB 0.455 30.179 29.700 0.040 0.000 0.777 16 E HN 0.176 nan 8.360 nan 0.000 0.455 17 G N -0.647 108.127 108.800 -0.044 0.000 2.342 17 G HA2 0.261 4.221 3.960 -0.000 0.000 0.297 17 G HA3 0.261 4.221 3.960 -0.000 0.000 0.297 17 G C 0.096 174.700 174.900 -0.493 0.000 1.313 17 G CA -0.627 44.181 45.100 -0.487 0.000 0.830 17 G HN 0.021 nan 8.290 nan 0.000 0.506 18 L N -0.312 120.587 121.223 -0.540 0.000 2.044 18 L HA 0.046 4.385 4.340 -0.000 0.000 0.205 18 L C 2.786 179.562 176.870 -0.156 0.000 1.075 18 L CA 1.496 56.154 54.840 -0.302 0.000 0.747 18 L CB -0.334 41.583 42.059 -0.236 0.000 0.903 18 L HN 0.626 nan 8.230 nan 0.000 0.435 19 E N 0.517 120.636 120.200 -0.136 0.000 2.085 19 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 19 E C 2.266 178.811 176.600 -0.091 0.000 0.994 19 E CA 1.404 57.749 56.400 -0.092 0.000 0.801 19 E CB -0.311 29.349 29.700 -0.066 0.000 0.743 19 E HN 0.450 nan 8.360 nan 0.000 0.453 20 A N 0.939 123.708 122.820 -0.086 0.000 1.902 20 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 20 A C 2.362 179.914 177.584 -0.053 0.000 1.181 20 A CA 1.791 53.793 52.037 -0.058 0.000 0.623 20 A CB -0.831 18.148 19.000 -0.036 0.000 0.818 20 A HN 0.296 nan 8.150 nan 0.000 0.443 21 A N 0.058 122.848 122.820 -0.049 0.000 1.877 21 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 21 A C 2.128 179.671 177.584 -0.069 0.000 1.186 21 A CA 1.545 53.565 52.037 -0.028 0.000 0.620 21 A CB -0.625 18.379 19.000 0.008 0.000 0.822 21 A HN 0.499 nan 8.150 nan 0.000 0.443 22 I N -0.466 120.038 120.570 -0.110 0.000 2.163 22 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 22 I C 2.705 178.697 176.117 -0.209 0.000 1.085 22 I CA 1.358 62.539 61.300 -0.199 0.000 1.347 22 I CB -0.409 37.427 38.000 -0.273 0.000 1.044 22 I HN 0.375 nan 8.210 nan 0.000 0.408 23 Q N 0.522 120.229 119.800 -0.155 0.000 2.170 23 Q HA -0.155 4.185 4.340 -0.000 0.000 0.203 23 Q C 2.432 178.376 176.000 -0.094 0.000 0.976 23 Q CA 1.660 57.389 55.803 -0.124 0.000 0.858 23 Q CB -0.345 28.342 28.738 -0.085 0.000 0.907 23 Q HN 0.586 nan 8.270 nan 0.000 0.433 24 A N 1.165 123.940 122.820 -0.076 0.000 1.902 24 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 24 A C 2.349 179.896 177.584 -0.062 0.000 1.181 24 A CA 1.779 53.783 52.037 -0.055 0.000 0.623 24 A CB -0.593 18.385 19.000 -0.035 0.000 0.818 24 A HN 0.366 nan 8.150 nan 0.000 0.443 25 A N -0.193 122.580 122.820 -0.077 0.000 1.898 25 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 25 A C 2.146 179.678 177.584 -0.086 0.000 1.181 25 A CA 1.472 53.464 52.037 -0.075 0.000 0.620 25 A CB -0.588 18.364 19.000 -0.080 0.000 0.819 25 A HN 0.470 nan 8.150 nan 0.000 0.442 26 L N -0.899 120.255 121.223 -0.115 0.000 2.156 26 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 26 L C 3.046 179.869 176.870 -0.079 0.000 1.095 26 L CA 0.852 55.630 54.840 -0.105 0.000 0.770 26 L CB -0.638 41.339 42.059 -0.137 0.000 0.914 26 L HN 0.436 nan 8.230 nan 0.000 0.439 27 A N 0.521 123.298 122.820 -0.072 0.000 1.902 27 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 27 A C 2.384 179.933 177.584 -0.058 0.000 1.181 27 A CA 1.876 53.879 52.037 -0.058 0.000 0.623 27 A CB -0.441 18.529 19.000 -0.049 0.000 0.818 27 A HN 0.289 nan 8.150 nan 0.000 0.443 28 R N 0.235 120.700 120.500 -0.059 0.000 2.075 28 R HA 0.050 4.390 4.340 -0.000 0.000 0.232 28 R C 2.136 178.392 176.300 -0.074 0.000 1.126 28 R CA 1.884 57.949 56.100 -0.058 0.000 0.963 28 R CB -1.039 29.231 30.300 -0.049 0.000 0.858 28 R HN 0.362 nan 8.270 nan 0.000 0.435 29 A N 1.590 124.361 122.820 -0.083 0.000 1.908 29 A HA -0.220 4.099 4.320 -0.000 0.000 0.218 29 A C 2.065 179.569 177.584 -0.132 0.000 1.181 29 A CA 1.914 53.884 52.037 -0.112 0.000 0.627 29 A CB -0.640 18.297 19.000 -0.104 0.000 0.818 29 A HN 0.576 nan 8.150 nan 0.000 0.445 30 R N -0.355 120.083 120.500 -0.103 0.000 2.316 30 R HA 0.062 4.402 4.340 -0.000 0.000 0.202 30 R C 1.492 177.733 176.300 -0.097 0.000 1.029 30 R CA 1.240 57.279 56.100 -0.102 0.000 1.018 30 R CB -0.264 29.992 30.300 -0.072 0.000 0.888 30 R HN 0.419 nan 8.270 nan 0.000 0.471 31 K N 0.679 121.025 120.400 -0.089 0.000 2.217 31 K HA -0.036 4.283 4.320 -0.000 0.000 0.202 31 K C 1.265 177.810 176.600 -0.090 0.000 1.051 31 K CA 1.786 58.026 56.287 -0.078 0.000 0.952 31 K CB 0.282 32.745 32.500 -0.063 0.000 0.736 31 K HN 0.454 nan 8.250 nan 0.000 0.453 32 T N -2.855 111.628 114.554 -0.117 0.000 2.986 32 T HA 0.277 4.627 4.350 -0.000 0.000 0.264 32 T C 0.398 174.988 174.700 -0.184 0.000 0.964 32 T CA -0.424 61.601 62.100 -0.126 0.000 0.895 32 T CB 0.241 69.045 68.868 -0.107 0.000 1.163 32 T HN -0.129 nan 8.240 nan 0.000 0.517 33 L N 1.918 122.992 121.223 -0.249 0.000 2.346 33 L HA 0.650 4.990 4.340 -0.000 0.000 0.276 33 L C -0.133 176.547 176.870 -0.317 0.000 1.006 33 L CA -1.182 53.425 54.840 -0.388 0.000 0.817 33 L CB 2.138 43.800 42.059 -0.661 0.000 1.272 33 L HN -0.009 nan 8.230 nan 0.000 0.421 34 R N 1.629 121.938 120.500 -0.318 0.000 2.643 34 R HA 0.470 4.810 4.340 -0.000 0.000 0.272 34 R C -0.492 175.632 176.300 -0.292 0.000 0.995 34 R CA -0.926 54.926 56.100 -0.412 0.000 1.032 34 R CB 0.835 30.757 30.300 -0.631 0.000 1.126 34 R HN 0.640 nan 8.270 nan 0.000 0.505 35 H N -0.387 118.712 119.070 0.049 0.000 2.886 35 H HA -0.144 4.411 4.556 -0.000 0.000 0.294 35 H C -0.586 174.849 175.328 0.178 0.000 1.246 35 H CA 0.203 56.319 56.048 0.114 0.000 1.142 35 H CB -1.953 27.884 29.762 0.125 0.000 1.358 35 H HN 0.446 nan 8.280 nan 0.000 0.406 36 L N 1.165 122.487 121.223 0.166 0.000 2.462 36 L HA 0.024 4.364 4.340 -0.000 0.000 0.272 36 L C 1.262 178.242 176.870 0.185 0.000 1.166 36 L CA 0.538 55.475 54.840 0.162 0.000 0.880 36 L CB 0.478 42.569 42.059 0.054 0.000 1.142 36 L HN 0.130 nan 8.230 nan 0.000 0.473 37 D N 1.915 122.427 120.400 0.187 0.000 2.929 37 D HA 0.168 4.808 4.640 -0.000 0.000 0.291 37 D C -0.220 176.247 176.300 0.279 0.000 1.086 37 D CA 0.757 54.908 54.000 0.253 0.000 0.971 37 D CB 0.660 41.699 40.800 0.397 0.000 1.275 37 D HN 0.312 nan 8.370 nan 0.000 0.469 38 F N 0.031 120.066 119.950 0.142 0.000 2.664 38 F HA 0.678 5.205 4.527 -0.000 0.000 0.317 38 F C -1.466 174.442 175.800 0.180 0.000 1.108 38 F CA -1.676 56.365 58.000 0.068 0.000 0.957 38 F CB 1.124 40.088 39.000 -0.061 0.000 1.365 38 F HN -0.161 nan 8.300 nan 0.000 0.475 39 F N -0.984 119.104 119.950 0.231 0.000 2.626 39 F HA 0.794 5.321 4.527 -0.000 0.000 0.311 39 F C -1.416 174.501 175.800 0.195 0.000 1.088 39 F CA -0.866 57.213 58.000 0.132 0.000 0.949 39 F CB 2.044 41.076 39.000 0.054 0.000 1.322 39 F HN 0.645 nan 8.300 nan 0.000 0.461 40 E N 1.915 122.310 120.200 0.326 0.000 2.263 40 E HA 0.393 4.742 4.350 -0.000 0.000 0.268 40 E C -1.609 175.135 176.600 0.241 0.000 0.884 40 E CA -0.672 55.846 56.400 0.196 0.000 0.766 40 E CB 2.840 32.632 29.700 0.153 0.000 1.196 40 E HN 0.660 nan 8.360 nan 0.000 0.416 41 V N 5.114 125.160 119.914 0.220 0.000 2.470 41 V HA 0.097 4.217 4.120 -0.000 0.000 0.276 41 V C 1.569 177.727 176.094 0.106 0.000 1.040 41 V CA 0.425 62.826 62.300 0.169 0.000 1.008 41 V CB 1.287 33.202 31.823 0.153 0.000 0.990 41 V HN 0.634 nan 8.190 nan 0.000 0.477 42 K N 3.247 123.702 120.400 0.090 0.000 2.202 42 K HA 0.209 4.529 4.320 -0.000 0.000 0.201 42 K C 0.617 177.249 176.600 0.055 0.000 1.051 42 K CA 0.565 56.892 56.287 0.067 0.000 0.977 42 K CB 0.518 33.055 32.500 0.062 0.000 0.792 42 K HN 0.807 nan 8.250 nan 0.000 0.469 43 E N -0.079 120.154 120.200 0.056 0.000 2.380 43 E HA 0.269 4.618 4.350 -0.000 0.000 0.281 43 E C -1.690 174.942 176.600 0.054 0.000 0.999 43 E CA -0.550 55.879 56.400 0.049 0.000 0.800 43 E CB 1.531 31.256 29.700 0.041 0.000 1.228 43 E HN 0.031 nan 8.360 nan 0.000 0.436 44 I N 3.753 124.356 120.570 0.055 0.000 2.382 44 I HA 0.505 4.674 4.170 -0.000 0.000 0.286 44 I C -0.005 176.153 176.117 0.067 0.000 1.002 44 I CA -0.473 60.868 61.300 0.069 0.000 1.135 44 I CB 1.369 39.415 38.000 0.076 0.000 1.288 44 I HN 0.368 nan 8.210 nan 0.000 0.448 45 R N 3.619 124.159 120.500 0.067 0.000 3.018 45 R HA 0.948 5.288 4.340 -0.000 0.000 0.243 45 R C -0.336 175.991 176.300 0.045 0.000 1.315 45 R CA -1.178 54.950 56.100 0.047 0.000 1.039 45 R CB 2.129 32.447 30.300 0.031 0.000 1.315 45 R HN 0.741 nan 8.270 nan 0.000 0.492 46 G N -0.391 108.412 108.800 0.005 0.000 2.320 46 G HA2 0.319 4.279 3.960 -0.000 0.000 0.296 46 G HA3 0.319 4.279 3.960 -0.000 0.000 0.296 46 G C -1.368 173.497 174.900 -0.058 0.000 1.306 46 G CA -0.584 44.493 45.100 -0.038 0.000 0.836 46 G HN 0.614 nan 8.290 nan 0.000 0.517 47 T N -1.740 112.760 114.554 -0.090 0.000 2.940 47 T HA 0.797 5.147 4.350 -0.000 0.000 0.288 47 T C -0.266 174.373 174.700 -0.100 0.000 1.033 47 T CA -0.724 61.331 62.100 -0.075 0.000 1.033 47 T CB 1.826 70.659 68.868 -0.058 0.000 1.079 47 T HN 0.612 nan 8.240 nan 0.000 0.496 48 I N 0.935 121.462 120.570 -0.072 0.000 2.474 48 I HA 0.685 4.854 4.170 -0.000 0.000 0.294 48 I C 0.698 176.782 176.117 -0.055 0.000 1.005 48 I CA -0.826 60.432 61.300 -0.070 0.000 1.113 48 I CB 1.967 39.936 38.000 -0.050 0.000 1.289 48 I HN 0.987 nan 8.210 nan 0.000 0.436 49 G N 2.754 111.521 108.800 -0.055 0.000 3.222 49 G HA2 0.237 4.197 3.960 -0.000 0.000 0.263 49 G HA3 0.237 4.197 3.960 -0.000 0.000 0.263 49 G C 0.306 175.187 174.900 -0.032 0.000 1.312 49 G CA -0.258 44.818 45.100 -0.040 0.000 0.934 49 G HN 0.644 nan 8.290 nan 0.000 0.577 50 E N -0.865 119.320 120.200 -0.025 0.000 2.130 50 E HA -0.124 4.225 4.350 -0.000 0.000 0.196 50 E C 1.937 178.526 176.600 -0.018 0.000 0.998 50 E CA 1.443 57.832 56.400 -0.019 0.000 0.806 50 E CB -0.130 29.561 29.700 -0.014 0.000 0.738 50 E HN 0.403 nan 8.360 nan 0.000 0.459 51 A N -0.172 122.634 122.820 -0.022 0.000 2.507 51 A HA 0.481 4.801 4.320 -0.000 0.000 0.270 51 A C 0.845 178.414 177.584 -0.025 0.000 1.318 51 A CA 0.732 52.758 52.037 -0.018 0.000 0.924 51 A CB 0.076 19.068 19.000 -0.014 0.000 1.061 51 A HN 0.464 nan 8.150 nan 0.000 0.516 52 G N -0.917 107.863 108.800 -0.034 0.000 2.754 52 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.241 52 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.241 52 G C -0.006 174.842 174.900 -0.086 0.000 1.281 52 G CA -0.303 44.770 45.100 -0.045 0.000 0.971 52 G HN 0.836 nan 8.290 nan 0.000 0.569 53 V N 2.761 122.597 119.914 -0.130 0.000 2.493 53 V HA 0.294 4.414 4.120 -0.000 0.000 0.292 53 V C 1.702 177.662 176.094 -0.223 0.000 1.016 53 V CA 1.725 63.864 62.300 -0.268 0.000 1.097 53 V CB 1.153 32.643 31.823 -0.554 0.000 0.947 53 V HN 0.884 nan 8.190 nan 0.000 0.479 54 K N 3.873 124.155 120.400 -0.196 0.000 2.063 54 K HA 0.122 4.442 4.320 -0.000 0.000 0.204 54 K C 0.731 177.240 176.600 -0.152 0.000 1.039 54 K CA 0.675 56.883 56.287 -0.132 0.000 0.957 54 K CB 0.338 32.785 32.500 -0.088 0.000 0.764 54 K HN 0.768 nan 8.250 nan 0.000 0.447 55 E N -0.233 119.853 120.200 -0.190 0.000 2.263 55 E HA 0.166 4.516 4.350 -0.000 0.000 0.268 55 E C -1.649 174.837 176.600 -0.189 0.000 0.884 55 E CA -0.727 55.594 56.400 -0.131 0.000 0.766 55 E CB 0.953 30.621 29.700 -0.053 0.000 1.196 55 E HN 0.084 nan 8.360 nan 0.000 0.416 56 Y N 2.200 122.497 120.300 -0.004 0.000 2.319 56 Y HA 0.199 4.749 4.550 -0.000 0.000 0.328 56 Y C 0.263 176.160 175.900 -0.006 0.000 1.133 56 Y CA 0.008 58.106 58.100 -0.004 0.000 1.265 56 Y CB 1.105 39.562 38.460 -0.004 0.000 1.218 56 Y HN 0.352 nan 8.280 nan 0.000 0.508 57 Q N 2.546 122.432 119.800 0.143 0.000 2.303 57 Q HA 0.489 4.829 4.340 -0.000 0.000 0.267 57 Q C -1.524 174.521 176.000 0.074 0.000 1.011 57 Q CA -0.698 55.153 55.803 0.079 0.000 0.740 57 Q CB 2.286 31.050 28.738 0.043 0.000 1.250 57 Q HN 0.416 nan 8.270 nan 0.000 0.458 58 V N 3.191 123.138 119.914 0.055 0.000 2.347 58 V HA 0.285 4.405 4.120 -0.000 0.000 0.280 58 V C -0.057 176.056 176.094 0.032 0.000 1.021 58 V CA -0.761 61.565 62.300 0.042 0.000 0.847 58 V CB 1.540 33.375 31.823 0.019 0.000 0.990 58 V HN 0.516 nan 8.190 nan 0.000 0.444 59 V N 6.932 126.871 119.914 0.042 0.000 2.408 59 V HA 0.377 4.497 4.120 -0.000 0.000 0.267 59 V C -0.127 176.001 176.094 0.057 0.000 1.047 59 V CA -0.195 62.131 62.300 0.042 0.000 0.937 59 V CB 1.136 32.984 31.823 0.042 0.000 0.999 59 V HN 0.594 nan 8.190 nan 0.000 0.472 60 L N 4.627 125.884 121.223 0.055 0.000 2.386 60 L HA 0.590 4.930 4.340 -0.000 0.000 0.271 60 L C -0.102 176.822 176.870 0.091 0.000 0.993 60 L CA -0.165 54.727 54.840 0.086 0.000 0.819 60 L CB 2.165 44.249 42.059 0.042 0.000 1.294 60 L HN 0.527 nan 8.230 nan 0.000 0.414 61 E N 3.312 123.587 120.200 0.125 0.000 2.200 61 E HA 0.386 4.736 4.350 -0.000 0.000 0.283 61 E C -1.147 175.519 176.600 0.110 0.000 1.015 61 E CA -0.357 56.109 56.400 0.109 0.000 0.819 61 E CB 2.007 31.779 29.700 0.121 0.000 1.081 61 E HN 0.259 nan 8.360 nan 0.000 0.397 62 V N 2.198 122.144 119.914 0.053 0.000 2.384 62 V HA 0.494 4.614 4.120 -0.000 0.000 0.287 62 V C 0.508 176.532 176.094 -0.117 0.000 1.020 62 V CA -0.817 61.485 62.300 0.004 0.000 0.850 62 V CB 1.780 33.636 31.823 0.054 0.000 0.987 62 V HN 0.698 nan 8.190 nan 0.000 0.436 63 G N 4.430 112.895 108.800 -0.558 0.000 2.372 63 G HA2 0.755 4.715 3.960 -0.000 0.000 0.323 63 G HA3 0.755 4.715 3.960 -0.000 0.000 0.323 63 G C -1.073 173.656 174.900 -0.285 0.000 1.152 63 G CA -0.401 44.203 45.100 -0.827 0.000 0.906 63 G HN 0.713 nan 8.290 nan 0.000 0.460 64 F N 0.245 120.150 119.950 -0.075 0.000 2.601 64 F HA 0.700 5.227 4.527 -0.000 0.000 0.309 64 F C -0.249 175.653 175.800 0.170 0.000 1.089 64 F CA -1.720 56.331 58.000 0.085 0.000 0.940 64 F CB 1.722 40.745 39.000 0.038 0.000 1.273 64 F HN 0.486 nan 8.300 nan 0.000 0.450 65 R N 3.338 123.989 120.500 0.252 0.000 2.347 65 R HA 0.462 4.802 4.340 -0.000 0.000 0.304 65 R C -0.994 175.288 176.300 -0.030 0.000 1.072 65 R CA -0.450 55.540 56.100 -0.183 0.000 0.980 65 R CB 0.548 30.698 30.300 -0.250 0.000 0.986 65 R HN 0.901 nan 8.270 nan 0.000 0.448 66 L N 3.996 125.106 121.223 -0.189 0.000 2.380 66 L HA 0.178 4.518 4.340 -0.000 0.000 0.273 66 L C 0.578 177.418 176.870 -0.050 0.000 1.138 66 L CA 0.011 54.827 54.840 -0.041 0.000 0.832 66 L CB 1.092 43.094 42.059 -0.096 0.000 1.124 66 L HN 0.606 nan 8.230 nan 0.000 0.454 67 E N 2.988 123.215 120.200 0.045 0.000 2.373 67 E HA 0.066 4.416 4.350 -0.000 0.000 0.263 67 E C -0.238 176.353 176.600 -0.015 0.000 1.073 67 E CA -0.386 56.021 56.400 0.011 0.000 0.894 67 E CB 0.595 30.352 29.700 0.096 0.000 1.008 67 E HN 0.506 nan 8.360 nan 0.000 0.420 68 E N 0.883 121.063 120.200 -0.032 0.000 5.191 68 E HA -0.282 4.068 4.350 -0.000 0.000 0.242 68 E C -1.456 175.124 176.600 -0.033 0.000 1.756 68 E CA 1.367 57.752 56.400 -0.026 0.000 1.170 68 E CB -1.570 28.127 29.700 -0.005 0.000 0.962 68 E HN 0.808 nan 8.360 nan 0.000 0.326 69 T N 0.000 114.529 114.554 -0.041 0.000 0.000 69 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 69 T CA 0.000 nan 62.100 nan 0.000 0.000 69 T CB 0.000 nan 68.868 nan 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000