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_F 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 -0.008 0.000 0.946 2 G CA 0.000 45.105 45.100 0.008 0.000 0.502 3 K N -0.380 120.017 120.400 -0.006 0.000 2.380 3 K HA 0.490 4.811 4.320 0.000 0.000 0.267 3 K C -0.661 175.893 176.600 -0.076 0.000 0.990 3 K CA 0.022 56.255 56.287 -0.090 0.000 0.946 3 K CB 1.414 33.842 32.500 -0.120 0.000 0.937 3 K HN 0.204 nan 8.250 nan 0.000 0.491 4 V N 2.766 122.557 119.914 -0.205 0.000 2.656 4 V HA 0.325 4.445 4.120 0.000 0.000 0.307 4 V C -1.180 174.720 176.094 -0.323 0.000 1.051 4 V CA -0.898 61.331 62.300 -0.119 0.000 0.893 4 V CB 1.032 32.812 31.823 -0.071 0.000 0.999 4 V HN 0.550 nan 8.190 nan 0.000 0.426 5 Y N 2.309 122.576 120.300 -0.055 0.000 2.528 5 Y HA 0.707 5.257 4.550 0.000 0.000 0.335 5 Y C 0.123 175.882 175.900 -0.235 0.000 1.093 5 Y CA -0.984 57.044 58.100 -0.120 0.000 1.134 5 Y CB 1.748 40.218 38.460 0.015 0.000 1.253 5 Y HN 0.552 nan 8.280 nan 0.000 0.478 6 K N 1.438 121.601 120.400 -0.395 0.000 2.318 6 K HA 0.575 4.896 4.320 0.000 0.000 0.249 6 K C -1.631 174.683 176.600 -0.476 0.000 0.942 6 K CA -0.817 55.185 56.287 -0.475 0.000 0.808 6 K CB 1.237 33.354 32.500 -0.638 0.000 1.189 6 K HN 0.621 nan 8.250 nan 0.000 0.428 7 K N 2.418 122.710 120.400 -0.180 0.000 2.292 7 K HA 0.398 4.718 4.320 0.000 0.000 0.257 7 K C -1.059 175.556 176.600 0.025 0.000 0.940 7 K CA -1.039 55.207 56.287 -0.067 0.000 0.811 7 K CB 1.986 34.489 32.500 0.004 0.000 1.120 7 K HN 0.455 nan 8.250 nan 0.000 0.428 8 V N -0.933 119.043 119.914 0.103 0.000 2.769 8 V HA 0.465 4.585 4.120 0.000 0.000 0.312 8 V C -0.570 175.572 176.094 0.080 0.000 1.061 8 V CA -0.893 61.476 62.300 0.115 0.000 0.931 8 V CB 1.754 33.684 31.823 0.178 0.000 1.010 8 V HN 0.839 nan 8.190 nan 0.000 0.433 9 E N 3.399 123.636 120.200 0.062 0.000 2.115 9 E HA 0.606 4.956 4.350 0.000 0.000 0.282 9 E C -1.268 175.357 176.600 0.040 0.000 0.987 9 E CA -0.556 55.875 56.400 0.051 0.000 0.797 9 E CB 1.181 30.908 29.700 0.045 0.000 1.086 9 E HN 0.780 nan 8.360 nan 0.000 0.397 10 L N 3.427 124.671 121.223 0.035 0.000 2.330 10 L HA 0.571 4.911 4.340 0.000 0.000 0.271 10 L C -0.727 176.153 176.870 0.016 0.000 1.013 10 L CA -1.338 53.513 54.840 0.019 0.000 0.816 10 L CB 2.038 44.100 42.059 0.005 0.000 1.287 10 L HN 0.305 nan 8.230 nan 0.000 0.435 11 V N 0.873 120.793 119.914 0.010 0.000 2.350 11 V HA 0.484 4.604 4.120 0.000 0.000 0.285 11 V C 0.466 176.561 176.094 0.002 0.000 1.014 11 V CA -0.566 61.741 62.300 0.011 0.000 0.831 11 V CB 1.261 33.093 31.823 0.015 0.000 1.000 11 V HN 0.870 nan 8.190 nan 0.000 0.433 12 G N 2.928 111.726 108.800 -0.004 0.000 2.372 12 G HA2 0.607 4.567 3.960 0.000 0.000 0.283 12 G HA3 0.607 4.567 3.960 0.000 0.000 0.283 12 G C 0.017 174.922 174.900 0.009 0.000 1.177 12 G CA -0.050 45.043 45.100 -0.013 0.000 0.842 12 G HN 0.770 nan 8.290 nan 0.000 0.503 13 T N -1.662 112.899 114.554 0.012 0.000 2.907 13 T HA 0.766 5.116 4.350 0.000 0.000 0.292 13 T C -0.437 174.288 174.700 0.042 0.000 1.043 13 T CA -0.801 61.320 62.100 0.036 0.000 1.003 13 T CB 2.131 71.014 68.868 0.027 0.000 1.084 13 T HN 1.012 nan 8.240 nan 0.000 0.483 14 S N 0.105 115.855 115.700 0.084 0.000 2.543 14 S HA 0.314 4.784 4.470 0.000 0.000 0.274 14 S C 0.160 174.854 174.600 0.157 0.000 1.149 14 S CA -0.659 57.596 58.200 0.090 0.000 0.866 14 S CB 1.732 64.972 63.200 0.066 0.000 1.111 14 S HN 0.818 nan 8.310 nan 0.000 0.457 15 E N 1.642 121.908 120.200 0.110 0.000 2.371 15 E HA -0.043 4.307 4.350 0.000 0.000 0.194 15 E C 1.288 178.006 176.600 0.195 0.000 1.012 15 E CA 0.383 56.853 56.400 0.117 0.000 0.860 15 E CB 0.219 29.950 29.700 0.052 0.000 0.811 15 E HN 0.750 nan 8.360 nan 0.000 0.502 16 E N 0.447 120.741 120.200 0.157 0.000 2.042 16 E HA 0.033 4.383 4.350 0.000 0.000 0.189 16 E C 0.767 177.401 176.600 0.058 0.000 0.974 16 E CA 0.848 57.309 56.400 0.102 0.000 0.806 16 E CB 0.429 30.146 29.700 0.030 0.000 0.769 16 E HN 0.139 nan 8.360 nan 0.000 0.451 17 G N -1.169 107.571 108.800 -0.101 0.000 2.428 17 G HA2 0.173 4.133 3.960 0.000 0.000 0.304 17 G HA3 0.173 4.133 3.960 0.000 0.000 0.304 17 G C 0.030 174.604 174.900 -0.543 0.000 1.303 17 G CA -0.503 44.253 45.100 -0.574 0.000 0.825 17 G HN 0.085 nan 8.290 nan 0.000 0.484 18 L N -0.339 120.548 121.223 -0.561 0.000 2.044 18 L HA 0.050 4.390 4.340 0.000 0.000 0.205 18 L C 2.795 179.571 176.870 -0.157 0.000 1.075 18 L CA 1.481 56.144 54.840 -0.296 0.000 0.747 18 L CB -0.363 41.565 42.059 -0.219 0.000 0.903 18 L HN 0.612 nan 8.230 nan 0.000 0.435 19 E N 0.545 120.661 120.200 -0.140 0.000 2.085 19 E HA -0.216 4.134 4.350 0.000 0.000 0.194 19 E C 2.269 178.811 176.600 -0.098 0.000 0.994 19 E CA 1.453 57.794 56.400 -0.098 0.000 0.801 19 E CB -0.333 29.323 29.700 -0.073 0.000 0.743 19 E HN 0.448 nan 8.360 nan 0.000 0.453 20 A N 0.902 123.666 122.820 -0.094 0.000 1.940 20 A HA -0.153 4.167 4.320 0.000 0.000 0.219 20 A C 2.350 179.900 177.584 -0.056 0.000 1.176 20 A CA 1.946 53.944 52.037 -0.065 0.000 0.631 20 A CB -0.840 18.133 19.000 -0.045 0.000 0.814 20 A HN 0.304 nan 8.150 nan 0.000 0.446 21 A N -0.045 122.743 122.820 -0.053 0.000 1.873 21 A HA -0.048 4.273 4.320 0.000 0.000 0.215 21 A C 2.112 179.658 177.584 -0.065 0.000 1.186 21 A CA 1.412 53.432 52.037 -0.027 0.000 0.616 21 A CB -0.619 18.390 19.000 0.015 0.000 0.823 21 A HN 0.485 nan 8.150 nan 0.000 0.442 22 I N -0.247 120.261 120.570 -0.103 0.000 2.151 22 I HA -0.333 3.837 4.170 0.000 0.000 0.243 22 I C 2.713 178.710 176.117 -0.200 0.000 1.080 22 I CA 1.491 62.679 61.300 -0.186 0.000 1.339 22 I CB -0.387 37.458 38.000 -0.259 0.000 1.039 22 I HN 0.381 nan 8.210 nan 0.000 0.409 23 Q N 0.429 120.138 119.800 -0.152 0.000 2.167 23 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 23 Q C 2.454 178.398 176.000 -0.094 0.000 0.970 23 Q CA 1.644 57.372 55.803 -0.125 0.000 0.855 23 Q CB -0.356 28.328 28.738 -0.090 0.000 0.911 23 Q HN 0.598 nan 8.270 nan 0.000 0.438 24 A N 1.279 124.054 122.820 -0.074 0.000 1.902 24 A HA -0.094 4.226 4.320 0.000 0.000 0.217 24 A C 2.363 179.911 177.584 -0.060 0.000 1.181 24 A CA 1.845 53.849 52.037 -0.054 0.000 0.623 24 A CB -0.645 18.334 19.000 -0.034 0.000 0.818 24 A HN 0.367 nan 8.150 nan 0.000 0.443 25 A N -0.191 122.586 122.820 -0.072 0.000 1.877 25 A HA -0.048 4.272 4.320 0.000 0.000 0.216 25 A C 2.171 179.706 177.584 -0.082 0.000 1.186 25 A CA 1.534 53.529 52.037 -0.070 0.000 0.620 25 A CB -0.649 18.308 19.000 -0.071 0.000 0.822 25 A HN 0.471 nan 8.150 nan 0.000 0.443 26 L N -0.838 120.318 121.223 -0.113 0.000 2.093 26 L HA -0.169 4.171 4.340 0.000 0.000 0.208 26 L C 3.081 179.902 176.870 -0.080 0.000 1.085 26 L CA 0.907 55.683 54.840 -0.106 0.000 0.755 26 L CB -0.610 41.363 42.059 -0.145 0.000 0.904 26 L HN 0.451 nan 8.230 nan 0.000 0.435 27 A N 0.393 123.169 122.820 -0.073 0.000 1.902 27 A HA -0.261 4.059 4.320 0.000 0.000 0.217 27 A C 2.370 179.919 177.584 -0.058 0.000 1.181 27 A CA 1.946 53.948 52.037 -0.059 0.000 0.623 27 A CB -0.462 18.508 19.000 -0.051 0.000 0.818 27 A HN 0.293 nan 8.150 nan 0.000 0.443 28 R N 0.192 120.657 120.500 -0.058 0.000 2.075 28 R HA 0.047 4.387 4.340 0.000 0.000 0.232 28 R C 2.131 178.387 176.300 -0.072 0.000 1.126 28 R CA 1.855 57.921 56.100 -0.057 0.000 0.963 28 R CB -0.999 29.272 30.300 -0.048 0.000 0.858 28 R HN 0.372 nan 8.270 nan 0.000 0.435 29 A N 0.619 123.391 122.820 -0.081 0.000 1.908 29 A HA -0.188 4.133 4.320 0.000 0.000 0.218 29 A C 2.266 179.773 177.584 -0.129 0.000 1.181 29 A CA 1.725 53.696 52.037 -0.110 0.000 0.627 29 A CB -0.634 18.307 19.000 -0.099 0.000 0.818 29 A HN 0.418 nan 8.150 nan 0.000 0.445 30 R N -0.029 120.411 120.500 -0.100 0.000 2.159 30 R HA -0.136 4.204 4.340 0.000 0.000 0.237 30 R C 1.926 178.169 176.300 -0.095 0.000 1.131 30 R CA 1.685 57.728 56.100 -0.095 0.000 0.982 30 R CB -0.191 30.068 30.300 -0.068 0.000 0.868 30 R HN 0.558 nan 8.270 nan 0.000 0.453 31 K N -1.089 119.260 120.400 -0.086 0.000 2.148 31 K HA -0.077 4.243 4.320 0.000 0.000 0.204 31 K C 1.530 178.077 176.600 -0.088 0.000 1.050 31 K CA 1.795 58.036 56.287 -0.076 0.000 0.942 31 K CB 0.208 32.672 32.500 -0.061 0.000 0.724 31 K HN 0.385 nan 8.250 nan 0.000 0.446 32 T N -2.803 111.683 114.554 -0.114 0.000 2.986 32 T HA 0.276 4.626 4.350 0.000 0.000 0.264 32 T C 0.421 175.012 174.700 -0.180 0.000 0.964 32 T CA -0.426 61.599 62.100 -0.124 0.000 0.895 32 T CB 0.214 69.019 68.868 -0.106 0.000 1.163 32 T HN -0.123 nan 8.240 nan 0.000 0.517 33 L N 1.843 122.923 121.223 -0.239 0.000 2.329 33 L HA 0.650 4.990 4.340 0.000 0.000 0.279 33 L C -0.050 176.635 176.870 -0.308 0.000 1.014 33 L CA -1.168 53.451 54.840 -0.369 0.000 0.814 33 L CB 2.087 43.778 42.059 -0.613 0.000 1.257 33 L HN -0.025 nan 8.230 nan 0.000 0.424 34 R N 1.516 121.822 120.500 -0.324 0.000 2.643 34 R HA 0.445 4.785 4.340 0.000 0.000 0.272 34 R C -0.439 175.660 176.300 -0.335 0.000 0.995 34 R CA -0.916 54.922 56.100 -0.435 0.000 1.032 34 R CB 0.891 30.808 30.300 -0.637 0.000 1.126 34 R HN 0.653 nan 8.270 nan 0.000 0.505 35 H N -0.341 118.759 119.070 0.050 0.000 2.839 35 H HA -0.153 4.403 4.556 0.000 0.000 0.298 35 H C -0.498 174.937 175.328 0.180 0.000 1.224 35 H CA 0.245 56.363 56.048 0.117 0.000 1.144 35 H CB -1.984 27.855 29.762 0.128 0.000 1.372 35 H HN 0.453 nan 8.280 nan 0.000 0.408 36 L N 1.255 122.570 121.223 0.153 0.000 2.534 36 L HA -0.011 4.329 4.340 0.000 0.000 0.271 36 L C 1.253 178.229 176.870 0.176 0.000 1.178 36 L CA 0.616 55.545 54.840 0.148 0.000 0.907 36 L CB 0.419 42.503 42.059 0.043 0.000 1.164 36 L HN 0.135 nan 8.230 nan 0.000 0.482 37 D N 2.029 122.538 120.400 0.182 0.000 2.929 37 D HA 0.166 4.806 4.640 0.000 0.000 0.291 37 D C -0.242 176.231 176.300 0.289 0.000 1.086 37 D CA 0.766 54.921 54.000 0.259 0.000 0.971 37 D CB 0.649 41.697 40.800 0.414 0.000 1.275 37 D HN 0.304 nan 8.370 nan 0.000 0.469 38 F N 0.068 120.103 119.950 0.142 0.000 2.643 38 F HA 0.667 5.194 4.527 0.000 0.000 0.314 38 F C -1.298 174.606 175.800 0.172 0.000 1.096 38 F CA -1.775 56.269 58.000 0.073 0.000 0.953 38 F CB 0.989 39.957 39.000 -0.054 0.000 1.345 38 F HN -0.169 nan 8.300 nan 0.000 0.468 39 F N -0.980 119.087 119.950 0.194 0.000 2.629 39 F HA 0.894 5.422 4.527 0.000 0.000 0.316 39 F C -1.643 174.262 175.800 0.175 0.000 1.081 39 F CA -1.211 56.853 58.000 0.106 0.000 0.954 39 F CB 2.163 41.189 39.000 0.043 0.000 1.337 39 F HN 0.608 nan 8.300 nan 0.000 0.474 40 E N 1.426 121.788 120.200 0.271 0.000 2.263 40 E HA 0.466 4.816 4.350 0.000 0.000 0.268 40 E C -1.574 175.164 176.600 0.229 0.000 0.884 40 E CA -1.118 55.377 56.400 0.158 0.000 0.766 40 E CB 2.807 32.584 29.700 0.127 0.000 1.196 40 E HN 0.545 nan 8.360 nan 0.000 0.416 41 V N 4.421 124.463 119.914 0.214 0.000 2.508 41 V HA 0.024 4.144 4.120 0.000 0.000 0.281 41 V C 0.933 177.089 176.094 0.105 0.000 1.041 41 V CA 0.081 62.483 62.300 0.169 0.000 1.016 41 V CB 0.791 32.708 31.823 0.158 0.000 0.984 41 V HN 0.658 nan 8.190 nan 0.000 0.478 42 K N 3.016 123.469 120.400 0.089 0.000 2.287 42 K HA 0.292 4.612 4.320 0.000 0.000 0.199 42 K C 0.309 176.942 176.600 0.054 0.000 1.061 42 K CA 0.629 56.955 56.287 0.065 0.000 0.976 42 K CB 0.629 33.165 32.500 0.061 0.000 0.898 42 K HN 0.775 nan 8.250 nan 0.000 0.492 43 E N 0.252 120.486 120.200 0.056 0.000 2.372 43 E HA 0.432 4.782 4.350 0.000 0.000 0.279 43 E C -0.969 175.665 176.600 0.056 0.000 0.946 43 E CA -0.468 55.962 56.400 0.050 0.000 0.769 43 E CB 2.544 32.270 29.700 0.042 0.000 1.230 43 E HN -0.094 nan 8.360 nan 0.000 0.442 44 I N 2.787 123.392 120.570 0.058 0.000 2.389 44 I HA 0.463 4.633 4.170 0.000 0.000 0.288 44 I C -0.027 176.132 176.117 0.070 0.000 0.999 44 I CA -0.510 60.834 61.300 0.073 0.000 1.129 44 I CB 0.960 39.008 38.000 0.080 0.000 1.288 44 I HN 0.472 nan 8.210 nan 0.000 0.444 45 R N 4.418 124.960 120.500 0.072 0.000 2.870 45 R HA 0.977 5.317 4.340 0.000 0.000 0.262 45 R C -0.716 175.605 176.300 0.036 0.000 1.112 45 R CA -1.148 54.980 56.100 0.046 0.000 0.976 45 R CB 2.061 32.378 30.300 0.029 0.000 1.261 45 R HN 0.641 nan 8.270 nan 0.000 0.453 46 G N -0.318 108.477 108.800 -0.008 0.000 2.349 46 G HA2 0.389 4.349 3.960 0.000 0.000 0.294 46 G HA3 0.389 4.349 3.960 0.000 0.000 0.294 46 G C -1.354 173.504 174.900 -0.070 0.000 1.380 46 G CA -0.251 44.814 45.100 -0.058 0.000 0.811 46 G HN 0.826 nan 8.290 nan 0.000 0.519 47 T N -1.824 112.671 114.554 -0.098 0.000 2.940 47 T HA 0.804 5.154 4.350 0.000 0.000 0.288 47 T C -0.256 174.380 174.700 -0.106 0.000 1.033 47 T CA -0.736 61.317 62.100 -0.079 0.000 1.033 47 T CB 1.793 70.626 68.868 -0.059 0.000 1.079 47 T HN 0.593 nan 8.240 nan 0.000 0.496 48 I N 0.843 121.367 120.570 -0.076 0.000 2.474 48 I HA 0.684 4.854 4.170 0.000 0.000 0.294 48 I C 0.691 176.775 176.117 -0.056 0.000 1.005 48 I CA -0.828 60.428 61.300 -0.073 0.000 1.113 48 I CB 2.011 39.979 38.000 -0.054 0.000 1.289 48 I HN 0.997 nan 8.210 nan 0.000 0.436 49 G N 2.206 110.973 108.800 -0.054 0.000 3.166 49 G HA2 0.500 4.460 3.960 0.000 0.000 0.267 49 G HA3 0.500 4.460 3.960 0.000 0.000 0.267 49 G C 0.505 175.387 174.900 -0.031 0.000 1.256 49 G CA 0.420 45.497 45.100 -0.039 0.000 0.859 49 G HN 0.565 nan 8.290 nan 0.000 0.590 50 E N -1.090 119.096 120.200 -0.023 0.000 2.160 50 E HA 0.150 4.500 4.350 0.000 0.000 0.195 50 E C 1.887 178.478 176.600 -0.016 0.000 0.991 50 E CA 2.055 58.445 56.400 -0.017 0.000 0.810 50 E CB -0.351 29.341 29.700 -0.013 0.000 0.742 50 E HN 1.333 nan 8.360 nan 0.000 0.466 51 A N -1.230 121.578 122.820 -0.019 0.000 2.574 51 A HA 0.627 4.947 4.320 0.000 0.000 0.283 51 A C 1.551 179.123 177.584 -0.020 0.000 1.270 51 A CA 1.001 53.030 52.037 -0.014 0.000 0.945 51 A CB -0.528 18.467 19.000 -0.009 0.000 1.127 51 A HN 1.539 nan 8.150 nan 0.000 0.522 52 G N -0.888 107.893 108.800 -0.031 0.000 2.662 52 G HA2 -0.140 3.820 3.960 0.000 0.000 0.236 52 G HA3 -0.140 3.820 3.960 0.000 0.000 0.236 52 G C -0.036 174.814 174.900 -0.083 0.000 1.212 52 G CA -0.329 44.745 45.100 -0.043 0.000 0.968 52 G HN 0.851 nan 8.290 nan 0.000 0.576 53 V N 2.710 122.547 119.914 -0.128 0.000 2.540 53 V HA 0.267 4.387 4.120 0.000 0.000 0.297 53 V C 1.741 177.709 176.094 -0.211 0.000 1.024 53 V CA 1.799 63.940 62.300 -0.266 0.000 1.105 53 V CB 1.194 32.675 31.823 -0.569 0.000 0.938 53 V HN 0.891 nan 8.190 nan 0.000 0.482 54 K N 3.862 124.149 120.400 -0.189 0.000 2.078 54 K HA 0.132 4.452 4.320 0.000 0.000 0.203 54 K C 0.712 177.235 176.600 -0.128 0.000 1.043 54 K CA 0.633 56.848 56.287 -0.120 0.000 0.960 54 K CB 0.383 32.834 32.500 -0.082 0.000 0.761 54 K HN 0.784 nan 8.250 nan 0.000 0.448 55 E N -0.378 119.718 120.200 -0.174 0.000 2.290 55 E HA 0.171 4.521 4.350 0.000 0.000 0.274 55 E C -1.692 174.798 176.600 -0.184 0.000 0.889 55 E CA -0.766 55.567 56.400 -0.112 0.000 0.760 55 E CB 0.997 30.671 29.700 -0.043 0.000 1.206 55 E HN 0.054 nan 8.360 nan 0.000 0.419 56 Y N 1.970 122.268 120.300 -0.004 0.000 2.299 56 Y HA 0.264 4.814 4.550 0.000 0.000 0.326 56 Y C 0.210 176.107 175.900 -0.005 0.000 1.164 56 Y CA -0.108 57.991 58.100 -0.003 0.000 1.234 56 Y CB 1.333 39.791 38.460 -0.003 0.000 1.219 56 Y HN 0.348 nan 8.280 nan 0.000 0.497 57 Q N 2.370 122.257 119.800 0.145 0.000 2.290 57 Q HA 0.566 4.906 4.340 0.000 0.000 0.269 57 Q C -1.597 174.450 176.000 0.078 0.000 1.016 57 Q CA -0.795 55.057 55.803 0.081 0.000 0.754 57 Q CB 2.608 31.372 28.738 0.043 0.000 1.247 57 Q HN 0.409 nan 8.270 nan 0.000 0.451 58 V N 2.981 122.929 119.914 0.056 0.000 2.378 58 V HA 0.331 4.451 4.120 0.000 0.000 0.288 58 V C -0.151 175.965 176.094 0.035 0.000 1.016 58 V CA -0.805 61.523 62.300 0.046 0.000 0.840 58 V CB 1.707 33.547 31.823 0.029 0.000 0.994 58 V HN 0.533 nan 8.190 nan 0.000 0.431 59 V N 6.513 126.454 119.914 0.044 0.000 2.461 59 V HA 0.461 4.581 4.120 0.000 0.000 0.275 59 V C -0.215 175.915 176.094 0.059 0.000 1.047 59 V CA -0.278 62.048 62.300 0.044 0.000 0.955 59 V CB 1.307 33.156 31.823 0.043 0.000 0.988 59 V HN 0.608 nan 8.190 nan 0.000 0.471 60 L N 4.696 125.954 121.223 0.059 0.000 2.431 60 L HA 0.555 4.895 4.340 0.000 0.000 0.266 60 L C -0.315 176.610 176.870 0.092 0.000 0.978 60 L CA -0.143 54.752 54.840 0.091 0.000 0.822 60 L CB 2.292 44.381 42.059 0.050 0.000 1.310 60 L HN 0.664 nan 8.230 nan 0.000 0.409 61 E N 2.813 123.086 120.200 0.122 0.000 2.197 61 E HA 0.541 4.891 4.350 0.000 0.000 0.281 61 E C -1.300 175.362 176.600 0.103 0.000 0.995 61 E CA -0.571 55.890 56.400 0.101 0.000 0.808 61 E CB 2.062 31.826 29.700 0.107 0.000 1.093 61 E HN 0.329 nan 8.360 nan 0.000 0.394 62 V N 2.717 122.660 119.914 0.048 0.000 2.407 62 V HA 0.445 4.565 4.120 0.000 0.000 0.291 62 V C 0.270 176.291 176.094 -0.121 0.000 1.018 62 V CA -0.699 61.602 62.300 0.002 0.000 0.842 62 V CB 1.780 33.636 31.823 0.055 0.000 0.996 62 V HN 0.763 nan 8.190 nan 0.000 0.426 63 G N 4.577 113.026 108.800 -0.584 0.000 2.332 63 G HA2 0.716 4.677 3.960 0.000 0.000 0.310 63 G HA3 0.716 4.677 3.960 0.000 0.000 0.310 63 G C -1.009 173.712 174.900 -0.299 0.000 1.123 63 G CA -0.343 44.256 45.100 -0.836 0.000 0.873 63 G HN 0.701 nan 8.290 nan 0.000 0.460 64 F N 0.367 120.270 119.950 -0.079 0.000 2.588 64 F HA 0.707 5.234 4.527 0.000 0.000 0.310 64 F C -0.213 175.708 175.800 0.200 0.000 1.082 64 F CA -1.741 56.314 58.000 0.092 0.000 0.929 64 F CB 1.722 40.745 39.000 0.038 0.000 1.254 64 F HN 0.469 nan 8.300 nan 0.000 0.455 65 R N 3.261 123.941 120.500 0.300 0.000 2.389 65 R HA 0.456 4.796 4.340 0.000 0.000 0.295 65 R C -0.918 175.376 176.300 -0.011 0.000 1.075 65 R CA -0.534 55.459 56.100 -0.179 0.000 1.005 65 R CB 0.619 30.742 30.300 -0.296 0.000 0.987 65 R HN 0.903 nan 8.270 nan 0.000 0.452 66 L N 5.207 126.329 121.223 -0.170 0.000 2.410 66 L HA 0.096 4.436 4.340 0.000 0.000 0.273 66 L C 0.792 177.636 176.870 -0.044 0.000 1.144 66 L CA 0.074 54.902 54.840 -0.019 0.000 0.863 66 L CB 0.713 42.728 42.059 -0.073 0.000 1.140 66 L HN 0.686 nan 8.230 nan 0.000 0.463 67 E N 2.547 122.783 120.200 0.060 0.000 2.349 67 E HA 0.068 4.418 4.350 0.000 0.000 0.265 67 E C 0.354 176.947 176.600 -0.013 0.000 1.064 67 E CA -0.616 55.781 56.400 -0.004 0.000 0.886 67 E CB 1.384 31.157 29.700 0.123 0.000 1.036 67 E HN 0.634 nan 8.360 nan 0.000 0.413 68 E N 1.851 122.026 120.200 -0.042 0.000 2.046 68 E HA -0.079 4.271 4.350 0.000 0.000 0.190 68 E C 0.370 176.966 176.600 -0.007 0.000 0.982 68 E CA 1.826 58.206 56.400 -0.033 0.000 0.800 68 E CB 0.150 29.824 29.700 -0.043 0.000 0.756 68 E HN 0.811 nan 8.360 nan 0.000 0.449 69 T N 0.000 114.557 114.554 0.004 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