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 3dlu_1_D DATA FIRST_RESID 2 DATA SEQUENCE GRFVVWPSEL DSRLSRKYGR IVPRSIAVES PRVEEIVRAA EELKFKVIRV DATA SEQUENCE EEDKLXXXXX XXXXXLRTFG MIVLESPYGK SKSLKLIAQK IREFRRR 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 3.958 3.960 -0.004 0.000 0.244 2 G C 0.000 174.903 174.900 0.005 0.000 0.946 2 G CA 0.000 45.139 45.100 0.065 0.000 0.502 3 R N -0.021 120.474 120.500 -0.007 0.000 2.407 3 R HA 0.724 5.062 4.340 -0.004 0.000 0.303 3 R C -0.990 175.304 176.300 -0.010 0.000 0.981 3 R CA -0.557 55.445 56.100 -0.164 0.000 0.905 3 R CB 0.690 30.925 30.300 -0.108 0.000 1.099 3 R HN 0.675 nan 8.270 nan 0.000 0.459 4 F N 0.342 120.275 119.950 -0.029 0.000 2.773 4 F HA 0.417 4.943 4.527 -0.002 0.000 0.314 4 F C -1.627 174.181 175.800 0.013 0.000 1.160 4 F CA -1.347 56.648 58.000 -0.009 0.000 0.920 4 F CB 0.700 39.694 39.000 -0.010 0.000 1.323 4 F HN 0.167 nan 8.300 nan 0.000 0.457 5 V N 2.251 122.338 119.914 0.287 0.000 2.567 5 V HA 0.731 4.848 4.120 -0.004 0.000 0.289 5 V C -0.969 175.329 176.094 0.340 0.000 1.049 5 V CA -0.563 61.866 62.300 0.216 0.000 0.969 5 V CB 1.644 33.552 31.823 0.143 0.000 0.995 5 V HN 0.709 nan 8.190 nan 0.000 0.471 6 V N 6.831 126.918 119.914 0.289 0.000 2.384 6 V HA 0.371 4.489 4.120 -0.004 0.000 0.287 6 V C -0.831 175.453 176.094 0.317 0.000 1.020 6 V CA -0.620 61.862 62.300 0.304 0.000 0.850 6 V CB 1.503 33.493 31.823 0.278 0.000 0.987 6 V HN 0.948 nan 8.190 nan 0.000 0.436 7 W N 8.745 130.106 121.300 0.102 0.000 2.376 7 W HA 0.531 5.188 4.660 -0.004 0.000 0.312 7 W C -2.197 174.368 176.519 0.076 0.000 1.060 7 W CA -2.585 54.811 57.345 0.084 0.000 1.221 7 W CB 2.026 31.531 29.460 0.076 0.000 1.281 7 W HN 0.422 nan 8.180 nan 0.000 0.456 8 P HA -0.230 nan 4.420 nan 0.000 0.217 8 P C 1.670 178.738 177.300 -0.388 0.000 1.148 8 P CA 2.349 65.330 63.100 -0.198 0.000 0.828 8 P CB 0.291 31.899 31.700 -0.154 0.000 0.783 9 S N -0.357 114.823 115.700 -0.867 0.000 2.419 9 S HA -0.208 4.260 4.470 -0.004 0.000 0.235 9 S C 1.662 175.990 174.600 -0.452 0.000 1.019 9 S CA 1.199 58.892 58.200 -0.845 0.000 0.982 9 S CB -0.851 61.389 63.200 -1.600 0.000 0.789 9 S HN 0.416 nan 8.310 nan 0.000 0.490 10 E N 0.534 120.563 120.200 -0.285 0.000 2.267 10 E HA -0.085 4.262 4.350 -0.004 0.000 0.197 10 E C 1.031 177.607 176.600 -0.040 0.000 0.998 10 E CA 0.816 57.195 56.400 -0.035 0.000 0.830 10 E CB -0.135 29.624 29.700 0.098 0.000 0.751 10 E HN 0.483 nan 8.360 nan 0.000 0.491 11 L N 0.269 121.449 121.223 -0.072 0.000 2.808 11 L HA 0.203 4.540 4.340 -0.004 0.000 0.246 11 L C 0.281 177.113 176.870 -0.063 0.000 1.153 11 L CA -0.394 54.420 54.840 -0.043 0.000 0.956 11 L CB 0.511 42.560 42.059 -0.016 0.000 1.270 11 L HN -0.090 nan 8.230 nan 0.000 0.528 12 D N 0.410 120.752 120.400 -0.098 0.000 2.347 12 D HA 0.071 4.709 4.640 -0.004 0.000 0.235 12 D C 1.251 177.509 176.300 -0.070 0.000 1.149 12 D CA 0.012 53.953 54.000 -0.098 0.000 0.850 12 D CB 1.591 42.302 40.800 -0.148 0.000 1.061 12 D HN 0.090 nan 8.370 nan 0.000 0.487 13 S N 3.588 119.256 115.700 -0.054 0.000 2.507 13 S HA -0.089 4.378 4.470 -0.004 0.000 0.235 13 S C 1.542 176.115 174.600 -0.045 0.000 0.988 13 S CA 0.361 58.536 58.200 -0.042 0.000 0.944 13 S CB 0.010 63.189 63.200 -0.035 0.000 0.762 13 S HN 0.454 nan 8.310 nan 0.000 0.526 14 R N 0.176 120.643 120.500 -0.057 0.000 2.276 14 R HA 0.338 4.676 4.340 -0.004 0.000 0.203 14 R C 0.027 176.286 176.300 -0.069 0.000 1.017 14 R CA 0.325 56.388 56.100 -0.062 0.000 1.010 14 R CB -0.171 30.087 30.300 -0.070 0.000 0.900 14 R HN 0.413 nan 8.270 nan 0.000 0.469 15 L N 0.691 121.880 121.223 -0.057 0.000 2.331 15 L HA 0.297 4.635 4.340 -0.004 0.000 0.275 15 L C 0.446 177.319 176.870 0.004 0.000 1.022 15 L CA -0.853 53.965 54.840 -0.036 0.000 0.812 15 L CB 1.805 43.852 42.059 -0.019 0.000 1.257 15 L HN 0.057 nan 8.230 nan 0.000 0.435 16 S N 1.366 117.093 115.700 0.044 0.000 2.600 16 S HA 0.246 4.714 4.470 -0.004 0.000 0.265 16 S C 0.993 175.664 174.600 0.118 0.000 1.325 16 S CA -0.614 57.637 58.200 0.085 0.000 1.002 16 S CB 0.992 64.270 63.200 0.130 0.000 0.921 16 S HN 0.624 nan 8.310 nan 0.000 0.554 17 R N 0.875 121.428 120.500 0.089 0.000 2.096 17 R HA -0.097 4.241 4.340 -0.004 0.000 0.235 17 R C 2.276 178.640 176.300 0.108 0.000 1.127 17 R CA 1.521 57.671 56.100 0.084 0.000 0.968 17 R CB -0.452 29.882 30.300 0.056 0.000 0.861 17 R HN 0.782 nan 8.270 nan 0.000 0.440 18 K N 0.349 120.823 120.400 0.123 0.000 2.152 18 K HA -0.179 4.138 4.320 -0.004 0.000 0.206 18 K C 0.854 177.479 176.600 0.043 0.000 1.048 18 K CA 1.422 57.761 56.287 0.087 0.000 0.933 18 K CB 0.028 32.596 32.500 0.113 0.000 0.721 18 K HN 0.196 nan 8.250 nan 0.000 0.447 19 Y N -1.018 119.324 120.300 0.070 0.000 2.457 19 Y HA 0.186 4.733 4.550 -0.004 0.000 0.263 19 Y C 1.346 177.325 175.900 0.132 0.000 1.164 19 Y CA 0.593 58.750 58.100 0.095 0.000 1.274 19 Y CB 1.402 39.895 38.460 0.055 0.000 1.097 19 Y HN 0.362 nan 8.280 nan 0.000 0.523 20 G N -0.181 108.755 108.800 0.226 0.000 2.551 20 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.186 20 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.186 20 G C 0.337 175.311 174.900 0.124 0.000 1.002 20 G CA -0.565 44.694 45.100 0.265 0.000 0.723 20 G HN 0.180 nan 8.290 nan 0.000 0.481 21 R N 0.755 121.289 120.500 0.057 0.000 2.570 21 R HA 0.525 4.863 4.340 -0.004 0.000 0.277 21 R C 1.040 177.367 176.300 0.045 0.000 1.039 21 R CA 0.233 56.344 56.100 0.019 0.000 1.065 21 R CB 0.094 30.396 30.300 0.004 0.000 0.964 21 R HN 0.287 nan 8.270 nan 0.000 0.428 22 I N 4.153 124.744 120.570 0.034 0.000 3.718 22 I HA 0.010 4.178 4.170 -0.004 0.000 0.297 22 I C 0.293 176.417 176.117 0.011 0.000 1.220 22 I CA 0.038 61.358 61.300 0.033 0.000 1.381 22 I CB 0.750 38.774 38.000 0.040 0.000 1.238 22 I HN 0.454 nan 8.210 nan 0.000 0.448 23 V N -0.219 119.697 119.914 0.004 0.000 2.834 23 V HA 0.391 4.509 4.120 -0.004 0.000 0.301 23 V C -2.489 173.601 176.094 -0.006 0.000 1.066 23 V CA -2.029 60.268 62.300 -0.004 0.000 1.052 23 V CB -0.005 31.814 31.823 -0.006 0.000 1.021 23 V HN -0.063 nan 8.190 nan 0.000 0.480 24 P HA 0.128 nan 4.420 nan 0.000 0.264 24 P C 0.593 177.885 177.300 -0.012 0.000 1.183 24 P CA 0.155 63.250 63.100 -0.009 0.000 0.763 24 P CB 0.341 32.034 31.700 -0.012 0.000 0.807 25 R N 2.315 122.808 120.500 -0.011 0.000 2.159 25 R HA -0.155 4.183 4.340 -0.004 0.000 0.237 25 R C 1.914 178.203 176.300 -0.018 0.000 1.131 25 R CA 2.100 58.191 56.100 -0.015 0.000 0.982 25 R CB -0.336 29.956 30.300 -0.013 0.000 0.868 25 R HN 0.631 nan 8.270 nan 0.000 0.453 26 S N -0.386 115.304 115.700 -0.017 0.000 2.428 26 S HA -0.052 4.416 4.470 -0.004 0.000 0.230 26 S C 1.891 176.477 174.600 -0.023 0.000 1.014 26 S CA 0.726 58.914 58.200 -0.019 0.000 0.957 26 S CB -0.156 63.033 63.200 -0.018 0.000 0.784 26 S HN 0.315 nan 8.310 nan 0.000 0.499 27 I N 1.812 122.369 120.570 -0.023 0.000 2.585 27 I HA 0.166 4.334 4.170 -0.004 0.000 0.254 27 I C 1.769 177.870 176.117 -0.027 0.000 1.129 27 I CA 0.252 61.536 61.300 -0.026 0.000 1.455 27 I CB -0.680 37.306 38.000 -0.023 0.000 1.111 27 I HN 0.328 nan 8.210 nan 0.000 0.433 28 A N 1.539 124.344 122.820 -0.024 0.000 2.475 28 A HA 0.341 4.659 4.320 -0.004 0.000 0.239 28 A C 0.006 177.572 177.584 -0.030 0.000 1.087 28 A CA 0.015 52.036 52.037 -0.026 0.000 0.779 28 A CB 0.186 19.169 19.000 -0.028 0.000 1.036 28 A HN 0.192 nan 8.150 nan 0.000 0.506 29 V N -1.108 118.787 119.914 -0.032 0.000 3.001 29 V HA 0.649 4.767 4.120 -0.004 0.000 0.314 29 V C -0.118 175.954 176.094 -0.037 0.000 1.099 29 V CA -0.823 61.459 62.300 -0.031 0.000 0.989 29 V CB 1.542 33.350 31.823 -0.024 0.000 1.040 29 V HN 1.019 nan 8.190 nan 0.000 0.434 30 E N 1.947 122.127 120.200 -0.034 0.000 2.324 30 E HA 0.240 4.588 4.350 -0.004 0.000 0.271 30 E C 0.116 176.689 176.600 -0.044 0.000 1.028 30 E CA 0.517 56.893 56.400 -0.041 0.000 0.890 30 E CB 0.556 30.235 29.700 -0.035 0.000 1.004 30 E HN 1.102 nan 8.360 nan 0.000 0.431 31 S N 3.547 119.210 115.700 -0.061 0.000 3.436 31 S HA -0.116 4.351 4.470 -0.004 0.000 0.393 31 S C -2.345 172.221 174.600 -0.056 0.000 0.914 31 S CA 0.338 58.496 58.200 -0.070 0.000 1.317 31 S CB -1.302 61.860 63.200 -0.063 0.000 0.920 31 S HN 0.613 nan 8.310 nan 0.000 0.564 32 P HA 0.302 nan 4.420 nan 0.000 0.271 32 P C 0.213 177.494 177.300 -0.032 0.000 1.216 32 P CA -0.046 63.036 63.100 -0.030 0.000 0.771 32 P CB 0.605 32.287 31.700 -0.030 0.000 0.864 33 R N 1.572 122.070 120.500 -0.004 0.000 2.540 33 R HA 0.285 4.623 4.340 -0.004 0.000 0.287 33 R C 1.361 177.671 176.300 0.018 0.000 0.980 33 R CA -0.956 55.141 56.100 -0.005 0.000 0.966 33 R CB 0.941 31.240 30.300 -0.002 0.000 1.106 33 R HN 0.156 nan 8.270 nan 0.000 0.480 34 V N 2.218 122.143 119.914 0.018 0.000 2.324 34 V HA -0.288 3.830 4.120 -0.004 0.000 0.250 34 V C 1.635 177.756 176.094 0.044 0.000 1.060 34 V CA 1.985 64.311 62.300 0.042 0.000 1.042 34 V CB -0.425 31.427 31.823 0.049 0.000 0.650 34 V HN 0.726 nan 8.190 nan 0.000 0.450 35 E N -0.005 120.211 120.200 0.028 0.000 2.118 35 E HA -0.211 4.137 4.350 -0.004 0.000 0.195 35 E C 2.203 178.817 176.600 0.024 0.000 0.992 35 E CA 1.441 57.850 56.400 0.016 0.000 0.804 35 E CB -0.242 29.457 29.700 -0.001 0.000 0.741 35 E HN 0.692 nan 8.360 nan 0.000 0.458 36 E N 0.029 120.258 120.200 0.048 0.000 2.072 36 E HA -0.118 4.229 4.350 -0.004 0.000 0.191 36 E C 2.108 178.805 176.600 0.161 0.000 0.985 36 E CA 0.757 57.222 56.400 0.109 0.000 0.801 36 E CB -0.116 29.662 29.700 0.129 0.000 0.750 36 E HN 0.273 nan 8.360 nan 0.000 0.452 37 I N 0.733 121.375 120.570 0.120 0.000 2.226 37 I HA -0.254 3.914 4.170 -0.004 0.000 0.245 37 I C 2.334 178.534 176.117 0.138 0.000 1.100 37 I CA 0.801 62.182 61.300 0.135 0.000 1.374 37 I CB -0.152 37.918 38.000 0.115 0.000 1.057 37 I HN -0.016 nan 8.210 nan 0.000 0.413 38 V N 0.744 120.719 119.914 0.100 0.000 2.307 38 V HA -0.281 3.837 4.120 -0.004 0.000 0.245 38 V C 2.621 178.757 176.094 0.068 0.000 1.045 38 V CA 1.989 64.337 62.300 0.080 0.000 1.024 38 V CB -0.772 31.081 31.823 0.049 0.000 0.651 38 V HN 0.415 nan 8.190 nan 0.000 0.449 39 R N 0.398 120.924 120.500 0.044 0.000 2.096 39 R HA -0.215 4.123 4.340 -0.004 0.000 0.240 39 R C 2.273 178.649 176.300 0.127 0.000 1.139 39 R CA 1.956 58.046 56.100 -0.016 0.000 0.952 39 R CB -0.513 29.666 30.300 -0.202 0.000 0.854 39 R HN 0.477 nan 8.270 nan 0.000 0.436 40 A N 0.684 123.700 122.820 0.327 0.000 1.877 40 A HA -0.101 4.217 4.320 -0.004 0.000 0.216 40 A C 2.417 180.049 177.584 0.080 0.000 1.186 40 A CA 1.720 53.959 52.037 0.336 0.000 0.620 40 A CB -0.947 18.191 19.000 0.230 0.000 0.822 40 A HN 0.573 nan 8.150 nan 0.000 0.443 41 A N -0.144 122.728 122.820 0.086 0.000 1.917 41 A HA -0.236 4.082 4.320 -0.004 0.000 0.219 41 A C 1.927 179.478 177.584 -0.055 0.000 1.182 41 A CA 1.919 53.985 52.037 0.048 0.000 0.633 41 A CB -0.595 18.532 19.000 0.212 0.000 0.819 41 A HN 0.664 nan 8.150 nan 0.000 0.448 42 E N -0.418 119.787 120.200 0.009 0.000 2.072 42 E HA -0.151 4.197 4.350 -0.004 0.000 0.191 42 E C 2.038 178.618 176.600 -0.033 0.000 0.985 42 E CA 1.032 57.430 56.400 -0.004 0.000 0.801 42 E CB -0.167 29.537 29.700 0.006 0.000 0.750 42 E HN 0.614 nan 8.360 nan 0.000 0.452 43 E N 0.718 120.917 120.200 -0.002 0.000 2.130 43 E HA -0.190 4.158 4.350 -0.004 0.000 0.196 43 E C 2.020 178.569 176.600 -0.084 0.000 0.998 43 E CA 0.901 57.309 56.400 0.014 0.000 0.806 43 E CB -0.136 29.659 29.700 0.158 0.000 0.738 43 E HN 0.344 nan 8.360 nan 0.000 0.459 44 L N 0.305 121.385 121.223 -0.239 0.000 2.599 44 L HA 0.027 4.365 4.340 -0.004 0.000 0.230 44 L C 0.413 177.029 176.870 -0.424 0.000 1.141 44 L CA 0.204 54.764 54.840 -0.466 0.000 0.877 44 L CB -0.281 41.173 42.059 -1.008 0.000 1.009 44 L HN 0.045 nan 8.230 nan 0.000 0.447 45 K N -0.998 119.281 120.400 -0.201 0.000 3.129 45 K HA -0.200 4.118 4.320 -0.004 0.000 0.273 45 K C -0.430 176.240 176.600 0.116 0.000 1.123 45 K CA 0.336 56.602 56.287 -0.035 0.000 0.800 45 K CB -1.825 30.677 32.500 0.003 0.000 1.238 45 K HN 0.047 nan 8.250 nan 0.000 0.492 46 F N 1.648 121.610 119.950 0.020 0.000 2.382 46 F HA 0.254 4.779 4.527 -0.003 0.000 0.331 46 F C 1.166 176.950 175.800 -0.027 0.000 1.121 46 F CA -1.276 56.718 58.000 -0.010 0.000 1.183 46 F CB 0.578 39.584 39.000 0.011 0.000 1.207 46 F HN -0.115 nan 8.300 nan 0.000 0.555 47 K N 1.738 122.222 120.400 0.139 0.000 2.258 47 K HA 0.441 4.759 4.320 -0.004 0.000 0.284 47 K C -1.274 175.339 176.600 0.022 0.000 1.051 47 K CA -0.372 55.944 56.287 0.048 0.000 0.923 47 K CB 0.861 33.361 32.500 -0.000 0.000 1.046 47 K HN 0.428 nan 8.250 nan 0.000 0.474 48 V N 7.167 127.096 119.914 0.026 0.000 2.389 48 V HA 0.054 4.172 4.120 -0.004 0.000 0.264 48 V C 1.291 177.380 176.094 -0.009 0.000 1.049 48 V CA -0.393 61.914 62.300 0.012 0.000 0.932 48 V CB 0.851 32.691 31.823 0.029 0.000 1.011 48 V HN 0.807 nan 8.190 nan 0.000 0.475 49 I N 3.444 123.996 120.570 -0.030 0.000 2.494 49 I HA 0.209 4.377 4.170 -0.004 0.000 0.250 49 I C 1.079 177.188 176.117 -0.014 0.000 1.112 49 I CA 1.025 62.306 61.300 -0.031 0.000 1.438 49 I CB -0.179 37.788 38.000 -0.056 0.000 1.111 49 I HN 0.580 nan 8.210 nan 0.000 0.431 50 R N 0.313 120.809 120.500 -0.007 0.000 2.604 50 R HA 0.577 4.915 4.340 -0.004 0.000 0.270 50 R C -2.041 174.274 176.300 0.025 0.000 1.052 50 R CA -0.262 55.844 56.100 0.009 0.000 0.902 50 R CB 2.654 32.959 30.300 0.008 0.000 1.233 50 R HN -0.185 nan 8.270 nan 0.000 0.455 51 V N 3.439 123.372 119.914 0.031 0.000 2.482 51 V HA 0.414 4.532 4.120 -0.004 0.000 0.295 51 V C -0.656 175.467 176.094 0.048 0.000 1.026 51 V CA -0.731 61.596 62.300 0.045 0.000 0.856 51 V CB 1.587 33.435 31.823 0.042 0.000 1.001 51 V HN 0.662 nan 8.190 nan 0.000 0.424 52 E N 3.736 123.975 120.200 0.064 0.000 2.222 52 E HA 0.586 4.934 4.350 -0.004 0.000 0.267 52 E C -1.345 175.309 176.600 0.089 0.000 0.884 52 E CA -0.467 55.974 56.400 0.067 0.000 0.764 52 E CB 2.534 32.273 29.700 0.065 0.000 1.169 52 E HN 0.830 nan 8.360 nan 0.000 0.413 53 E N 2.906 123.157 120.200 0.085 0.000 2.290 53 E HA 0.263 4.611 4.350 -0.004 0.000 0.274 53 E C -1.816 174.851 176.600 0.112 0.000 0.889 53 E CA -0.640 55.823 56.400 0.104 0.000 0.760 53 E CB 1.432 31.178 29.700 0.077 0.000 1.206 53 E HN 0.262 nan 8.360 nan 0.000 0.419 54 D N 3.232 123.732 120.400 0.167 0.000 2.502 54 D HA 0.337 4.975 4.640 -0.004 0.000 0.249 54 D C -1.455 174.987 176.300 0.236 0.000 1.092 54 D CA -0.472 53.630 54.000 0.171 0.000 0.839 54 D CB 1.075 41.968 40.800 0.155 0.000 1.264 54 D HN 0.251 nan 8.370 nan 0.000 0.511 55 K N 3.420 123.918 120.400 0.163 0.000 2.376 55 K HA 0.591 4.909 4.320 -0.004 0.000 0.257 55 K C -0.501 176.187 176.600 0.146 0.000 0.939 55 K CA -0.661 55.717 56.287 0.152 0.000 0.809 55 K CB 2.048 34.596 32.500 0.079 0.000 1.121 55 K HN 0.306 nan 8.250 nan 0.000 0.425 68 R N 0.572 121.079 120.500 0.011 0.000 2.390 68 R HA 0.763 5.101 4.340 -0.004 0.000 0.291 68 R C -0.174 176.013 176.300 -0.188 0.000 1.070 68 R CA -0.145 55.888 56.100 -0.112 0.000 1.014 68 R CB 0.654 30.902 30.300 -0.088 0.000 1.007 68 R HN 0.526 nan 8.270 nan 0.000 0.466 69 T N 2.598 116.943 114.554 -0.348 0.000 2.829 69 T HA 0.694 5.042 4.350 -0.004 0.000 0.282 69 T C -0.989 173.397 174.700 -0.524 0.000 0.990 69 T CA 0.118 62.068 62.100 -0.249 0.000 1.028 69 T CB 0.332 69.133 68.868 -0.112 0.000 0.951 69 T HN 0.429 nan 8.240 nan 0.000 0.460 70 F N 1.169 121.161 119.950 0.070 0.000 2.529 70 F HA 0.743 5.267 4.527 -0.004 0.000 0.320 70 F C 0.690 176.557 175.800 0.111 0.000 1.118 70 F CA -0.593 57.471 58.000 0.108 0.000 0.915 70 F CB 2.407 41.472 39.000 0.108 0.000 1.161 70 F HN 0.792 nan 8.300 nan 0.000 0.445 71 G N 2.102 111.080 108.800 0.297 0.000 2.608 71 G HA2 0.718 4.676 3.960 -0.004 0.000 0.291 71 G HA3 0.718 4.676 3.960 -0.004 0.000 0.291 71 G C -1.890 173.170 174.900 0.265 0.000 1.425 71 G CA -1.051 44.184 45.100 0.224 0.000 0.787 71 G HN 0.651 nan 8.290 nan 0.000 0.484 72 M N -1.241 118.477 119.600 0.197 0.000 2.534 72 M HA 0.840 5.318 4.480 -0.004 0.000 0.280 72 M C -2.158 174.225 176.300 0.138 0.000 1.217 72 M CA -0.625 54.796 55.300 0.202 0.000 0.893 72 M CB 1.729 34.432 32.600 0.172 0.000 1.730 72 M HN 0.356 nan 8.290 nan 0.000 0.483 73 I N 1.740 122.393 120.570 0.138 0.000 2.582 73 I HA 0.737 4.904 4.170 -0.004 0.000 0.292 73 I C -1.060 175.100 176.117 0.072 0.000 1.066 73 I CA -0.767 60.591 61.300 0.097 0.000 1.053 73 I CB 2.521 40.585 38.000 0.107 0.000 1.241 73 I HN 0.640 nan 8.210 nan 0.000 0.421 74 V N 6.539 126.465 119.914 0.020 0.000 2.398 74 V HA 0.548 4.666 4.120 -0.004 0.000 0.286 74 V C -0.136 175.888 176.094 -0.117 0.000 1.026 74 V CA -0.533 61.742 62.300 -0.041 0.000 0.868 74 V CB 1.566 33.369 31.823 -0.035 0.000 0.982 74 V HN 0.457 nan 8.190 nan 0.000 0.443 75 L N 3.712 124.757 121.223 -0.297 0.000 2.354 75 L HA 0.668 5.006 4.340 -0.004 0.000 0.264 75 L C -0.370 176.155 176.870 -0.574 0.000 1.008 75 L CA -0.595 54.014 54.840 -0.386 0.000 0.819 75 L CB 2.571 44.379 42.059 -0.418 0.000 1.339 75 L HN 0.633 nan 8.230 nan 0.000 0.420 76 E N 1.291 121.269 120.200 -0.370 0.000 2.176 76 E HA 0.499 4.847 4.350 -0.004 0.000 0.267 76 E C -1.465 174.928 176.600 -0.345 0.000 0.893 76 E CA -0.227 55.964 56.400 -0.347 0.000 0.761 76 E CB 2.036 31.630 29.700 -0.178 0.000 1.133 76 E HN 0.479 nan 8.360 nan 0.000 0.409 77 S N 3.730 119.184 115.700 -0.410 0.000 2.569 77 S HA 0.457 4.925 4.470 -0.004 0.000 0.280 77 S C -2.242 172.146 174.600 -0.352 0.000 1.111 77 S CA -1.565 56.311 58.200 -0.540 0.000 0.887 77 S CB 1.465 64.093 63.200 -0.955 0.000 1.095 77 S HN 0.408 nan 8.310 nan 0.000 0.476 78 P HA 0.050 nan 4.420 nan 0.000 0.221 78 P C -0.771 176.219 177.300 -0.518 0.000 1.145 78 P CA 1.318 64.079 63.100 -0.566 0.000 0.795 78 P CB -0.105 31.047 31.700 -0.913 0.000 0.775 79 Y N -1.836 118.459 120.300 -0.009 0.000 2.650 79 Y HA 0.641 5.189 4.550 -0.004 0.000 0.331 79 Y C 1.465 177.369 175.900 0.006 0.000 1.082 79 Y CA -1.756 56.347 58.100 0.006 0.000 1.171 79 Y CB -0.142 38.331 38.460 0.021 0.000 1.326 79 Y HN -0.288 nan 8.280 nan 0.000 0.513 80 G N 0.128 109.009 108.800 0.136 0.000 2.684 80 G HA2 0.103 4.060 3.960 -0.004 0.000 0.255 80 G HA3 0.103 4.060 3.960 -0.004 0.000 0.255 80 G C 0.746 175.467 174.900 -0.297 0.000 1.219 80 G CA -0.328 44.748 45.100 -0.040 0.000 0.901 80 G HN 0.808 nan 8.290 nan 0.000 0.548 81 K N -0.489 119.507 120.400 -0.674 0.000 2.026 81 K HA -0.129 4.188 4.320 -0.004 0.000 0.208 81 K C 2.647 178.951 176.600 -0.492 0.000 1.048 81 K CA 1.808 57.380 56.287 -1.191 0.000 0.929 81 K CB -0.400 31.473 32.500 -1.044 0.000 0.713 81 K HN 0.407 nan 8.250 nan 0.000 0.439 82 S N 0.665 116.202 115.700 -0.270 0.000 2.359 82 S HA -0.234 4.234 4.470 -0.004 0.000 0.223 82 S C 2.010 176.558 174.600 -0.087 0.000 1.039 82 S CA 1.992 60.111 58.200 -0.137 0.000 1.042 82 S CB -0.308 62.836 63.200 -0.092 0.000 0.915 82 S HN 0.450 nan 8.310 nan 0.000 0.439 83 K N 0.200 120.556 120.400 -0.075 0.000 2.057 83 K HA -0.046 4.272 4.320 -0.004 0.000 0.207 83 K C 2.250 178.874 176.600 0.040 0.000 1.049 83 K CA 1.685 57.946 56.287 -0.043 0.000 0.931 83 K CB -0.372 32.082 32.500 -0.076 0.000 0.714 83 K HN 0.369 nan 8.250 nan 0.000 0.440 84 S N 1.280 117.031 115.700 0.084 0.000 2.382 84 S HA -0.101 4.367 4.470 -0.004 0.000 0.228 84 S C 1.846 176.605 174.600 0.265 0.000 1.027 84 S CA 1.127 59.492 58.200 0.275 0.000 0.991 84 S CB -0.232 63.101 63.200 0.222 0.000 0.823 84 S HN 0.259 nan 8.310 nan 0.000 0.469 85 L N 1.019 122.305 121.223 0.104 0.000 2.083 85 L HA -0.153 4.185 4.340 -0.004 0.000 0.209 85 L C 2.426 179.342 176.870 0.077 0.000 1.083 85 L CA 1.283 56.181 54.840 0.098 0.000 0.752 85 L CB -0.400 41.675 42.059 0.028 0.000 0.899 85 L HN 0.265 nan 8.230 nan 0.000 0.433 86 K N -0.014 120.414 120.400 0.046 0.000 2.057 86 K HA -0.122 4.196 4.320 -0.004 0.000 0.206 86 K C 2.075 178.691 176.600 0.027 0.000 1.050 86 K CA 1.086 57.384 56.287 0.019 0.000 0.935 86 K CB -0.166 32.329 32.500 -0.008 0.000 0.715 86 K HN 0.211 nan 8.250 nan 0.000 0.439 87 L N 0.716 121.983 121.223 0.073 0.000 2.083 87 L HA -0.177 4.161 4.340 -0.004 0.000 0.209 87 L C 2.301 179.195 176.870 0.040 0.000 1.083 87 L CA 1.074 55.954 54.840 0.066 0.000 0.752 87 L CB -0.380 41.777 42.059 0.164 0.000 0.899 87 L HN 0.163 nan 8.230 nan 0.000 0.433 88 I N -0.219 120.419 120.570 0.115 0.000 2.202 88 I HA -0.256 3.912 4.170 -0.004 0.000 0.242 88 I C 2.799 178.918 176.117 0.003 0.000 1.091 88 I CA 1.139 62.490 61.300 0.084 0.000 1.368 88 I CB -0.395 37.716 38.000 0.186 0.000 1.058 88 I HN 0.179 nan 8.210 nan 0.000 0.410 89 A N 0.046 122.871 122.820 0.008 0.000 1.908 89 A HA -0.237 4.081 4.320 -0.004 0.000 0.218 89 A C 2.261 179.797 177.584 -0.079 0.000 1.181 89 A CA 1.414 53.436 52.037 -0.026 0.000 0.627 89 A CB -0.481 18.510 19.000 -0.015 0.000 0.818 89 A HN 0.378 nan 8.150 nan 0.000 0.445 90 Q N -0.471 119.279 119.800 -0.084 0.000 2.124 90 Q HA -0.167 4.170 4.340 -0.004 0.000 0.202 90 Q C 2.030 177.896 176.000 -0.222 0.000 0.977 90 Q CA 1.846 57.577 55.803 -0.120 0.000 0.850 90 Q CB -0.368 28.316 28.738 -0.090 0.000 0.901 90 Q HN 0.615 nan 8.270 nan 0.000 0.429 91 K N 0.887 121.115 120.400 -0.287 0.000 2.057 91 K HA -0.014 4.304 4.320 -0.004 0.000 0.206 91 K C 1.974 177.969 176.600 -1.008 0.000 1.050 91 K CA 0.803 56.733 56.287 -0.594 0.000 0.935 91 K CB -0.301 31.919 32.500 -0.466 0.000 0.715 91 K HN 0.147 nan 8.250 nan 0.000 0.439 92 I N -0.001 120.260 120.570 -0.515 0.000 2.226 92 I HA -0.260 3.908 4.170 -0.004 0.000 0.245 92 I C 2.505 178.513 176.117 -0.181 0.000 1.100 92 I CA 1.149 62.296 61.300 -0.256 0.000 1.374 92 I CB -0.264 37.731 38.000 -0.009 0.000 1.057 92 I HN 0.193 nan 8.210 nan 0.000 0.413 93 R N 1.383 121.779 120.500 -0.173 0.000 2.091 93 R HA -0.214 4.124 4.340 -0.004 0.000 0.238 93 R C 2.098 178.329 176.300 -0.116 0.000 1.136 93 R CA 1.777 57.812 56.100 -0.107 0.000 0.959 93 R CB -0.123 30.122 30.300 -0.091 0.000 0.856 93 R HN 0.386 nan 8.270 nan 0.000 0.437 94 E N -0.355 119.712 120.200 -0.221 0.000 2.038 94 E HA -0.201 4.147 4.350 -0.004 0.000 0.195 94 E C 1.879 178.462 176.600 -0.029 0.000 1.000 94 E CA 1.636 57.937 56.400 -0.165 0.000 0.803 94 E CB -0.231 29.320 29.700 -0.248 0.000 0.750 94 E HN 0.287 nan 8.360 nan 0.000 0.448 95 F N 1.013 120.955 119.950 -0.012 0.000 2.120 95 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 95 F C 2.324 178.117 175.800 -0.011 0.000 1.095 95 F CA 1.231 59.224 58.000 -0.012 0.000 1.249 95 F CB -0.789 38.204 39.000 -0.012 0.000 0.995 95 F HN -0.072 nan 8.300 nan 0.000 0.480 96 R N -0.325 120.268 120.500 0.156 0.000 2.148 96 R HA -0.016 4.322 4.340 -0.004 0.000 0.223 96 R C 2.203 178.532 176.300 0.048 0.000 1.088 96 R CA 1.030 57.180 56.100 0.083 0.000 0.985 96 R CB -0.522 29.807 30.300 0.049 0.000 0.880 96 R HN 0.243 nan 8.270 nan 0.000 0.451 97 R N 1.686 122.207 120.500 0.035 0.000 2.404 97 R HA 0.195 4.533 4.340 -0.004 0.000 0.236 97 R C 0.771 177.089 176.300 0.029 0.000 1.044 97 R CA 1.104 57.215 56.100 0.019 0.000 1.133 97 R CB -1.074 29.226 30.300 0.000 0.000 1.142 97 R HN 0.388 nan 8.270 nan 0.000 0.512 98 R N 0.000 120.528 120.500 0.046 0.000 2.786 98 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 98 R CA 0.000 56.126 56.100 0.043 0.000 0.921 98 R CB 0.000 30.333 30.300 0.056 0.000 0.687 98 R HN 0.000 nan 8.270 nan 0.000 0.535