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 2hgu_1_V DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK 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 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 2 E N 0.360 120.514 120.200 -0.077 0.000 2.366 2 E HA 0.115 4.465 4.350 0.000 0.000 0.254 2 E C -0.537 175.885 176.600 -0.297 0.000 1.238 2 E CA 1.239 57.482 56.400 -0.262 0.000 1.191 2 E CB -1.221 28.265 29.700 -0.356 0.000 1.966 2 E HN 0.631 nan 8.360 nan 0.000 0.616 3 A N 1.461 124.069 122.820 -0.353 0.000 2.273 3 A HA 0.528 4.848 4.320 0.000 0.000 0.320 3 A C -0.742 176.765 177.584 -0.129 0.000 1.358 3 A CA -0.549 51.360 52.037 -0.213 0.000 0.910 3 A CB 0.242 19.111 19.000 -0.218 0.000 1.159 3 A HN 0.228 nan 8.150 nan 0.000 0.526 4 K N 2.265 122.618 120.400 -0.079 0.000 2.315 4 K HA 0.381 4.701 4.320 0.000 0.000 0.291 4 K C -0.101 176.480 176.600 -0.033 0.000 1.074 4 K CA 0.147 56.404 56.287 -0.050 0.000 0.936 4 K CB 0.504 32.984 32.500 -0.033 0.000 1.049 4 K HN 0.537 nan 8.250 nan 0.000 0.471 5 A N 5.586 128.390 122.820 -0.027 0.000 3.079 5 A HA 0.389 4.709 4.320 0.000 0.000 0.315 5 A C -0.419 177.175 177.584 0.016 0.000 1.334 5 A CA -0.671 51.363 52.037 -0.005 0.000 1.048 5 A CB -0.150 18.847 19.000 -0.005 0.000 1.156 5 A HN 0.790 nan 8.150 nan 0.000 0.523 6 I N 1.936 122.516 120.570 0.017 0.000 2.410 6 I HA 0.538 4.708 4.170 0.000 0.000 0.286 6 I C 0.066 176.204 176.117 0.036 0.000 1.009 6 I CA -0.358 60.961 61.300 0.032 0.000 1.111 6 I CB 1.652 39.661 38.000 0.016 0.000 1.262 6 I HN 0.520 nan 8.210 nan 0.000 0.443 7 A N 7.709 130.572 122.820 0.072 0.000 2.350 7 A HA 0.698 5.018 4.320 0.000 0.000 0.324 7 A C 0.137 177.802 177.584 0.135 0.000 1.118 7 A CA -0.713 51.374 52.037 0.083 0.000 0.783 7 A CB 1.475 20.538 19.000 0.105 0.000 1.236 7 A HN 0.657 nan 8.150 nan 0.000 0.457 8 R N 0.285 120.848 120.500 0.104 0.000 2.240 8 R HA 0.084 4.424 4.340 0.000 0.000 0.123 8 R C -0.207 176.472 176.300 0.631 0.000 0.659 8 R CA -0.093 56.117 56.100 0.183 0.000 1.732 8 R CB -0.517 29.773 30.300 -0.018 0.000 0.775 8 R HN 0.712 nan 8.270 nan 0.000 0.653 9 Y N 1.447 121.959 120.300 0.353 0.000 3.637 9 Y HA -0.092 4.458 4.550 0.000 0.000 0.345 9 Y C 0.305 176.295 175.900 0.151 0.000 0.858 9 Y CA -0.116 58.157 58.100 0.288 0.000 2.057 9 Y CB -1.785 36.778 38.460 0.171 0.000 2.427 9 Y HN 0.013 nan 8.280 nan 0.000 0.386 10 V N 0.073 120.139 119.914 0.253 0.000 2.328 10 V HA 0.362 4.482 4.120 0.000 0.000 0.278 10 V C 1.008 177.137 176.094 0.058 0.000 1.021 10 V CA -1.337 61.081 62.300 0.197 0.000 0.838 10 V CB 1.725 33.752 31.823 0.341 0.000 0.999 10 V HN 0.470 nan 8.190 nan 0.000 0.447 11 R N 5.078 125.597 120.500 0.031 0.000 2.416 11 R HA -0.076 4.264 4.340 0.000 0.000 0.207 11 R C 0.591 176.826 176.300 -0.109 0.000 1.220 11 R CA 0.814 56.886 56.100 -0.048 0.000 1.194 11 R CB -0.873 29.412 30.300 -0.025 0.000 0.892 11 R HN 0.858 nan 8.270 nan 0.000 0.481 12 I N -1.818 118.635 120.570 -0.194 0.000 6.378 12 I HA 0.346 4.516 4.170 0.000 0.000 0.156 12 I C 0.445 176.427 176.117 -0.225 0.000 1.051 12 I CA -0.497 60.630 61.300 -0.288 0.000 1.450 12 I CB -1.098 36.552 38.000 -0.584 0.000 1.398 12 I HN 0.154 nan 8.210 nan 0.000 0.602 13 S N 0.223 115.778 115.700 -0.241 0.000 2.567 13 S HA 0.495 4.965 4.470 0.000 0.000 0.270 13 S C -2.514 171.992 174.600 -0.155 0.000 1.152 13 S CA -0.908 57.188 58.200 -0.175 0.000 0.835 13 S CB 1.573 64.687 63.200 -0.143 0.000 1.115 13 S HN 0.447 nan 8.310 nan 0.000 0.459 14 P HA -0.199 nan 4.420 nan 0.000 0.207 14 P C 1.308 178.544 177.300 -0.107 0.000 0.938 14 P CA 1.141 64.181 63.100 -0.100 0.000 0.948 14 P CB -0.238 31.417 31.700 -0.077 0.000 0.643 15 R N -0.057 120.391 120.500 -0.087 0.000 2.261 15 R HA -0.247 4.093 4.340 0.000 0.000 0.252 15 R C 2.334 178.568 176.300 -0.110 0.000 1.116 15 R CA 2.755 58.804 56.100 -0.086 0.000 0.942 15 R CB -0.755 29.505 30.300 -0.065 0.000 0.932 15 R HN 0.261 nan 8.270 nan 0.000 0.441 16 K N -0.143 120.188 120.400 -0.114 0.000 2.076 16 K HA -0.066 4.254 4.320 0.000 0.000 0.204 16 K C 2.122 178.634 176.600 -0.146 0.000 1.051 16 K CA 1.368 57.583 56.287 -0.119 0.000 0.949 16 K CB -0.863 31.569 32.500 -0.113 0.000 0.726 16 K HN 0.295 nan 8.250 nan 0.000 0.443 17 V N -0.311 119.502 119.914 -0.170 0.000 2.324 17 V HA -0.271 3.849 4.120 0.000 0.000 0.250 17 V C 2.183 178.159 176.094 -0.197 0.000 1.060 17 V CA 1.472 63.666 62.300 -0.178 0.000 1.042 17 V CB -0.519 31.196 31.823 -0.180 0.000 0.650 17 V HN 0.024 nan 8.190 nan 0.000 0.450 18 R N 0.908 121.272 120.500 -0.227 0.000 2.171 18 R HA -0.156 4.184 4.340 0.000 0.000 0.232 18 R C 2.209 178.286 176.300 -0.372 0.000 1.116 18 R CA 2.522 58.403 56.100 -0.364 0.000 0.901 18 R CB -1.681 28.463 30.300 -0.260 0.000 0.850 18 R HN 0.657 nan 8.270 nan 0.000 0.431 19 L N -0.531 120.562 121.223 -0.217 0.000 2.034 19 L HA -0.264 4.076 4.340 0.000 0.000 0.217 19 L C 2.489 179.285 176.870 -0.123 0.000 1.077 19 L CA 1.687 56.440 54.840 -0.145 0.000 0.769 19 L CB -1.023 40.985 42.059 -0.084 0.000 0.890 19 L HN 0.038 nan 8.230 nan 0.000 0.435 20 V N -0.690 119.158 119.914 -0.111 0.000 2.231 20 V HA -0.337 3.783 4.120 0.000 0.000 0.250 20 V C 2.432 178.486 176.094 -0.066 0.000 1.058 20 V CA 2.224 64.486 62.300 -0.063 0.000 1.022 20 V CB -0.191 31.602 31.823 -0.049 0.000 0.640 20 V HN 0.316 nan 8.190 nan 0.000 0.445 21 V N 0.035 119.870 119.914 -0.131 0.000 2.343 21 V HA -0.256 3.864 4.120 0.000 0.000 0.247 21 V C 2.214 178.280 176.094 -0.047 0.000 1.051 21 V CA 2.604 64.846 62.300 -0.097 0.000 1.036 21 V CB -0.688 31.045 31.823 -0.150 0.000 0.654 21 V HN 0.723 nan 8.190 nan 0.000 0.451 22 D N 0.027 120.303 120.400 -0.207 0.000 2.204 22 D HA -0.268 4.372 4.640 0.000 0.000 0.189 22 D C 1.953 178.321 176.300 0.114 0.000 1.006 22 D CA 2.241 56.264 54.000 0.038 0.000 0.855 22 D CB -0.460 40.331 40.800 -0.015 0.000 0.946 22 D HN 0.459 nan 8.370 nan 0.000 0.448 23 L N 0.406 121.655 121.223 0.044 0.000 2.162 23 L HA 0.030 4.370 4.340 0.000 0.000 0.205 23 L C 2.282 179.192 176.870 0.066 0.000 1.086 23 L CA 0.429 55.303 54.840 0.057 0.000 0.778 23 L CB -0.098 41.983 42.059 0.037 0.000 0.928 23 L HN 0.064 nan 8.230 nan 0.000 0.446 24 I N -2.492 118.114 120.570 0.059 0.000 2.614 24 I HA -0.168 4.002 4.170 0.000 0.000 0.258 24 I C 1.875 178.044 176.117 0.088 0.000 1.189 24 I CA 0.386 61.727 61.300 0.069 0.000 1.462 24 I CB -0.642 37.394 38.000 0.061 0.000 1.092 24 I HN 0.154 nan 8.210 nan 0.000 0.442 25 R N 1.559 122.125 120.500 0.110 0.000 3.380 25 R HA 0.081 4.421 4.340 0.000 0.000 0.179 25 R C 1.692 178.070 176.300 0.131 0.000 0.819 25 R CA 0.989 57.169 56.100 0.133 0.000 1.282 25 R CB -0.779 29.635 30.300 0.190 0.000 0.641 25 R HN 0.404 nan 8.270 nan 0.000 0.478 26 G N 0.618 109.502 108.800 0.140 0.000 3.773 26 G HA2 -0.446 3.514 3.960 0.000 0.000 0.355 26 G HA3 -0.446 3.514 3.960 0.000 0.000 0.355 26 G C 0.208 175.222 174.900 0.190 0.000 1.323 26 G CA 1.434 46.616 45.100 0.137 0.000 1.103 26 G HN 0.453 nan 8.290 nan 0.000 0.716 27 K N 0.972 121.455 120.400 0.138 0.000 2.181 27 K HA 0.334 4.654 4.320 0.000 0.000 0.248 27 K C 1.337 178.071 176.600 0.223 0.000 1.089 27 K CA 1.061 57.432 56.287 0.139 0.000 0.743 27 K CB -0.277 32.279 32.500 0.095 0.000 1.035 27 K HN 1.104 nan 8.250 nan 0.000 0.546 28 S N -1.850 113.951 115.700 0.168 0.000 2.921 28 S HA 0.314 4.784 4.470 0.000 0.000 0.315 28 S C 0.851 175.514 174.600 0.106 0.000 1.087 28 S CA -0.440 57.868 58.200 0.181 0.000 0.877 28 S CB 0.208 63.519 63.200 0.185 0.000 1.340 28 S HN 0.506 nan 8.310 nan 0.000 0.622 29 L N 1.035 122.311 121.223 0.089 0.000 1.994 29 L HA 0.022 4.362 4.340 0.000 0.000 0.208 29 L C 2.700 179.605 176.870 0.058 0.000 1.071 29 L CA 2.003 56.881 54.840 0.063 0.000 0.745 29 L CB -0.713 41.378 42.059 0.054 0.000 0.892 29 L HN 0.885 nan 8.230 nan 0.000 0.431 30 E N 0.318 120.552 120.200 0.056 0.000 2.017 30 E HA -0.323 4.027 4.350 0.000 0.000 0.220 30 E C 1.858 178.485 176.600 0.045 0.000 1.032 30 E CA 2.526 58.953 56.400 0.044 0.000 0.888 30 E CB -0.273 29.450 29.700 0.038 0.000 0.801 30 E HN 0.703 nan 8.360 nan 0.000 0.503 31 E N 0.925 121.153 120.200 0.046 0.000 2.023 31 E HA -0.155 4.195 4.350 0.000 0.000 0.196 31 E C 2.080 178.714 176.600 0.057 0.000 1.003 31 E CA 1.531 57.959 56.400 0.046 0.000 0.809 31 E CB -0.942 28.785 29.700 0.045 0.000 0.755 31 E HN 0.390 nan 8.360 nan 0.000 0.449 32 A N 1.343 124.203 122.820 0.066 0.000 1.958 32 A HA -0.290 4.030 4.320 0.000 0.000 0.221 32 A C 2.215 179.840 177.584 0.068 0.000 1.178 32 A CA 2.124 54.202 52.037 0.069 0.000 0.642 32 A CB -0.533 18.511 19.000 0.073 0.000 0.816 32 A HN 0.074 nan 8.150 nan 0.000 0.453 33 R N 0.478 121.017 120.500 0.065 0.000 2.092 33 R HA -0.111 4.229 4.340 0.000 0.000 0.226 33 R C 1.826 178.177 176.300 0.085 0.000 1.140 33 R CA 2.052 58.193 56.100 0.068 0.000 0.910 33 R CB -1.526 28.809 30.300 0.058 0.000 0.822 33 R HN 0.766 nan 8.270 nan 0.000 0.433 34 N N 0.463 119.206 118.700 0.072 0.000 2.089 34 N HA -0.263 4.477 4.740 0.000 0.000 0.198 34 N C 2.008 177.593 175.510 0.125 0.000 1.017 34 N CA 1.793 54.889 53.050 0.078 0.000 0.880 34 N CB -0.317 38.186 38.487 0.027 0.000 1.042 34 N HN 0.293 nan 8.380 nan 0.000 0.446 35 I N 0.854 121.482 120.570 0.096 0.000 2.133 35 I HA -0.225 3.945 4.170 0.000 0.000 0.238 35 I C 2.273 178.454 176.117 0.108 0.000 1.074 35 I CA 0.823 62.182 61.300 0.099 0.000 1.342 35 I CB -0.137 37.906 38.000 0.071 0.000 1.053 35 I HN 0.143 nan 8.210 nan 0.000 0.404 36 L N 1.995 123.273 121.223 0.092 0.000 2.051 36 L HA -0.269 4.071 4.340 0.000 0.000 0.214 36 L C 2.742 179.662 176.870 0.084 0.000 1.076 36 L CA 2.469 57.358 54.840 0.082 0.000 0.758 36 L CB -1.306 40.799 42.059 0.076 0.000 0.890 36 L HN 0.414 nan 8.230 nan 0.000 0.433 37 R N -1.766 118.810 120.500 0.126 0.000 2.062 37 R HA -0.173 4.167 4.340 0.000 0.000 0.231 37 R C 1.576 177.877 176.300 0.001 0.000 1.136 37 R CA 1.804 57.977 56.100 0.122 0.000 0.948 37 R CB -0.837 29.664 30.300 0.335 0.000 0.845 37 R HN 0.298 nan 8.270 nan 0.000 0.430 38 Y N 1.593 121.902 120.300 0.015 0.000 2.524 38 Y HA 0.292 4.842 4.550 0.000 0.000 0.266 38 Y C -0.035 175.876 175.900 0.019 0.000 1.180 38 Y CA -0.388 57.720 58.100 0.014 0.000 1.244 38 Y CB 0.438 38.903 38.460 0.009 0.000 1.125 38 Y HN -0.016 nan 8.280 nan 0.000 0.524 39 T N 1.845 116.458 114.554 0.098 0.000 2.837 39 T HA 0.200 4.550 4.350 0.000 0.000 0.285 39 T C 0.098 174.816 174.700 0.031 0.000 0.984 39 T CA -0.874 61.265 62.100 0.065 0.000 1.049 39 T CB 1.170 70.073 68.868 0.058 0.000 0.947 39 T HN 0.254 nan 8.240 nan 0.000 0.472 40 N N 2.198 120.912 118.700 0.024 0.000 2.485 40 N HA 0.571 5.311 4.740 0.000 0.000 0.280 40 N C -0.682 174.846 175.510 0.030 0.000 1.205 40 N CA -0.499 52.565 53.050 0.022 0.000 0.959 40 N CB 1.239 39.734 38.487 0.013 0.000 1.206 40 N HN 0.760 nan 8.380 nan 0.000 0.545 41 K N -1.218 119.209 120.400 0.045 0.000 9.758 41 K HA -0.086 4.234 4.320 0.000 0.000 1.104 41 K C -0.617 176.012 176.600 0.049 0.000 0.895 41 K CA -0.691 55.611 56.287 0.027 0.000 0.808 41 K CB 0.013 32.513 32.500 -0.001 0.000 1.529 41 K HN 0.679 nan 8.250 nan 0.000 0.667 42 R N 0.228 120.724 120.500 -0.006 0.000 3.228 42 R HA 0.344 4.684 4.340 0.000 0.000 0.219 42 R C 1.323 177.620 176.300 -0.006 0.000 1.071 42 R CA 2.278 58.360 56.100 -0.031 0.000 1.103 42 R CB -0.716 29.477 30.300 -0.179 0.000 0.854 42 R HN 0.873 nan 8.270 nan 0.000 0.479 43 G N -0.880 107.868 108.800 -0.088 0.000 4.148 43 G HA2 -0.430 3.530 3.960 0.000 0.000 0.221 43 G HA3 -0.430 3.530 3.960 0.000 0.000 0.221 43 G C 1.191 176.230 174.900 0.231 0.000 1.373 43 G CA 1.213 46.310 45.100 -0.005 0.000 0.940 43 G HN 1.026 nan 8.290 nan 0.000 0.610 44 A N 0.392 123.349 122.820 0.229 0.000 2.654 44 A HA -0.225 4.095 4.320 0.000 0.000 0.228 44 A C 1.895 179.713 177.584 0.391 0.000 1.418 44 A CA 3.438 55.645 52.037 0.283 0.000 1.034 44 A CB -1.564 17.629 19.000 0.321 0.000 0.682 44 A HN 1.478 nan 8.150 nan 0.000 0.524 45 Y N -1.373 118.998 120.300 0.118 0.000 2.096 45 Y HA -0.369 4.181 4.550 0.000 0.000 0.276 45 Y C 2.356 178.250 175.900 -0.010 0.000 1.209 45 Y CA 1.378 59.474 58.100 -0.006 0.000 1.137 45 Y CB -0.889 37.474 38.460 -0.162 0.000 0.956 45 Y HN 0.388 nan 8.280 nan 0.000 0.506 46 F N 0.093 120.120 119.950 0.128 0.000 2.069 46 F HA -0.238 4.289 4.527 0.000 0.000 0.298 46 F C 2.438 178.268 175.800 0.049 0.000 1.113 46 F CA 1.583 59.615 58.000 0.053 0.000 1.214 46 F CB -1.358 37.641 39.000 -0.002 0.000 0.978 46 F HN -0.134 nan 8.300 nan 0.000 0.474 47 V N -0.871 119.195 119.914 0.255 0.000 2.515 47 V HA -0.145 3.975 4.120 0.000 0.000 0.250 47 V C 2.483 178.643 176.094 0.110 0.000 1.058 47 V CA 1.228 63.613 62.300 0.143 0.000 1.064 47 V CB -1.898 29.985 31.823 0.101 0.000 0.675 47 V HN 0.320 nan 8.190 nan 0.000 0.461 48 A N 0.572 123.461 122.820 0.116 0.000 1.883 48 A HA -0.187 4.133 4.320 0.000 0.000 0.217 48 A C 2.320 179.938 177.584 0.057 0.000 1.186 48 A CA 1.964 54.045 52.037 0.075 0.000 0.624 48 A CB -0.523 18.514 19.000 0.061 0.000 0.822 48 A HN 0.424 nan 8.150 nan 0.000 0.444 49 K N -0.165 120.269 120.400 0.057 0.000 1.987 49 K HA -0.138 4.182 4.320 0.000 0.000 0.216 49 K C 2.048 178.671 176.600 0.039 0.000 1.051 49 K CA 1.577 57.883 56.287 0.032 0.000 0.942 49 K CB -1.461 31.044 32.500 0.009 0.000 0.722 49 K HN 0.346 nan 8.250 nan 0.000 0.444 50 V N 1.870 121.820 119.914 0.060 0.000 2.278 50 V HA -0.283 3.837 4.120 0.000 0.000 0.251 50 V C 2.483 178.596 176.094 0.032 0.000 1.062 50 V CA 1.681 64.012 62.300 0.052 0.000 1.038 50 V CB -0.653 31.212 31.823 0.071 0.000 0.646 50 V HN 0.078 nan 8.190 nan 0.000 0.447 51 L N -0.340 120.905 121.223 0.036 0.000 1.955 51 L HA -0.159 4.181 4.340 0.000 0.000 0.213 51 L C 2.519 179.398 176.870 0.015 0.000 1.072 51 L CA 1.866 56.720 54.840 0.023 0.000 0.755 51 L CB -1.407 40.672 42.059 0.033 0.000 0.888 51 L HN 0.258 nan 8.230 nan 0.000 0.432 52 E N -0.474 119.738 120.200 0.021 0.000 2.086 52 E HA -0.255 4.095 4.350 0.000 0.000 0.205 52 E C 2.562 179.168 176.600 0.009 0.000 1.027 52 E CA 1.710 58.119 56.400 0.015 0.000 0.830 52 E CB -0.695 29.013 29.700 0.014 0.000 0.751 52 E HN 0.379 nan 8.360 nan 0.000 0.456 53 S N -0.705 115.000 115.700 0.008 0.000 2.351 53 S HA -0.210 4.260 4.470 0.000 0.000 0.220 53 S C 2.015 176.611 174.600 -0.006 0.000 1.035 53 S CA 1.788 59.989 58.200 0.002 0.000 1.031 53 S CB -0.553 62.649 63.200 0.003 0.000 0.928 53 S HN 0.383 nan 8.310 nan 0.000 0.433 54 A N 1.708 124.521 122.820 -0.013 0.000 1.896 54 A HA -0.123 4.197 4.320 0.000 0.000 0.220 54 A C 2.496 180.058 177.584 -0.037 0.000 1.206 54 A CA 2.637 54.652 52.037 -0.037 0.000 0.647 54 A CB -1.633 17.339 19.000 -0.046 0.000 0.828 54 A HN 0.873 nan 8.150 nan 0.000 0.455 55 A N -0.711 122.101 122.820 -0.014 0.000 1.902 55 A HA 0.182 4.502 4.320 0.000 0.000 0.217 55 A C 2.545 180.141 177.584 0.020 0.000 1.181 55 A CA 2.274 54.314 52.037 0.005 0.000 0.623 55 A CB -1.088 17.922 19.000 0.016 0.000 0.818 55 A HN 1.220 nan 8.150 nan 0.000 0.443 56 A N 0.365 123.194 122.820 0.014 0.000 1.877 56 A HA -0.246 4.074 4.320 0.000 0.000 0.216 56 A C 1.914 179.513 177.584 0.024 0.000 1.186 56 A CA 1.791 53.839 52.037 0.019 0.000 0.620 56 A CB -0.995 18.011 19.000 0.011 0.000 0.822 56 A HN 0.724 nan 8.150 nan 0.000 0.443 57 N N 0.080 118.788 118.700 0.013 0.000 2.036 57 N HA -0.176 4.564 4.740 0.000 0.000 0.195 57 N C 2.027 177.564 175.510 0.047 0.000 1.037 57 N CA 1.196 54.255 53.050 0.015 0.000 0.855 57 N CB -0.321 38.160 38.487 -0.011 0.000 1.033 57 N HN 0.527 nan 8.380 nan 0.000 0.423 58 A N 1.051 123.893 122.820 0.036 0.000 1.836 58 A HA -0.167 4.153 4.320 0.000 0.000 0.215 58 A C 2.299 180.033 177.584 0.250 0.000 1.214 58 A CA 1.916 54.028 52.037 0.126 0.000 0.636 58 A CB -1.108 17.915 19.000 0.039 0.000 0.847 58 A HN 0.130 nan 8.150 nan 0.000 0.451 59 V N 0.555 120.558 119.914 0.147 0.000 3.141 59 V HA -0.137 3.983 4.120 0.000 0.000 0.265 59 V C 2.103 178.229 176.094 0.053 0.000 1.126 59 V CA 2.062 64.417 62.300 0.091 0.000 1.141 59 V CB -1.342 30.517 31.823 0.060 0.000 0.743 59 V HN 0.728 nan 8.190 nan 0.000 0.492 60 N N 0.648 119.381 118.700 0.055 0.000 2.305 60 N HA -0.034 4.706 4.740 0.000 0.000 0.179 60 N C 1.296 176.827 175.510 0.035 0.000 1.019 60 N CA 1.011 54.082 53.050 0.035 0.000 0.869 60 N CB 0.162 38.666 38.487 0.027 0.000 1.000 60 N HN 0.342 nan 8.380 nan 0.000 0.431 61 N N -1.506 117.228 118.700 0.056 0.000 2.197 61 N HA 0.049 4.789 4.740 0.000 0.000 0.228 61 N C -0.154 175.413 175.510 0.094 0.000 1.212 61 N CA 0.156 53.238 53.050 0.054 0.000 0.883 61 N CB 0.618 39.128 38.487 0.039 0.000 1.107 61 N HN 0.463 nan 8.380 nan 0.000 0.519 62 H N -0.271 118.799 119.070 -0.001 0.000 3.266 62 H HA 0.180 4.736 4.556 0.000 0.000 0.246 62 H C -0.093 175.237 175.328 0.004 0.000 0.998 62 H CA 0.825 56.873 56.048 0.000 0.000 1.152 62 H CB 0.802 30.561 29.762 -0.004 0.000 1.466 62 H HN -0.173 nan 8.280 nan 0.000 0.481 63 D N -0.348 120.013 120.400 -0.066 0.000 4.454 63 D HA -0.349 4.291 4.640 0.000 0.000 0.140 63 D C 0.170 176.362 176.300 -0.180 0.000 0.720 63 D CA 1.629 55.559 54.000 -0.116 0.000 1.158 63 D CB -0.960 39.767 40.800 -0.122 0.000 0.598 63 D HN 0.547 nan 8.370 nan 0.000 0.553 64 M N -0.885 118.558 119.600 -0.262 0.000 7.318 64 M HA -0.195 4.285 4.480 0.000 0.000 0.173 64 M C -1.125 175.146 176.300 -0.049 0.000 0.480 64 M CA 0.391 55.580 55.300 -0.185 0.000 1.311 64 M CB 0.034 32.464 32.600 -0.284 0.000 0.421 64 M HN 0.376 nan 8.290 nan 0.000 0.205 65 L N 3.973 125.189 121.223 -0.012 0.000 2.774 65 L HA -0.059 4.281 4.340 0.000 0.000 0.284 65 L C 1.902 178.798 176.870 0.043 0.000 1.149 65 L CA 1.263 56.113 54.840 0.016 0.000 1.069 65 L CB -1.644 40.429 42.059 0.024 0.000 1.407 65 L HN 0.952 nan 8.230 nan 0.000 0.460 66 E N 3.909 124.133 120.200 0.041 0.000 2.164 66 E HA -0.363 3.987 4.350 0.000 0.000 0.233 66 E C 1.198 177.835 176.600 0.061 0.000 1.073 66 E CA 2.729 59.162 56.400 0.056 0.000 0.941 66 E CB -0.011 29.713 29.700 0.040 0.000 0.820 66 E HN 0.811 nan 8.360 nan 0.000 0.486 67 D N 0.616 121.045 120.400 0.047 0.000 2.276 67 D HA -0.257 4.383 4.640 0.000 0.000 0.200 67 D C 1.825 178.163 176.300 0.062 0.000 1.004 67 D CA 2.467 56.496 54.000 0.048 0.000 0.898 67 D CB -0.676 40.145 40.800 0.035 0.000 0.906 67 D HN 0.604 nan 8.370 nan 0.000 0.457 68 R N -0.823 119.724 120.500 0.078 0.000 2.432 68 R HA 0.290 4.630 4.340 0.000 0.000 0.260 68 R C 0.090 176.487 176.300 0.161 0.000 0.935 68 R CA -0.774 55.386 56.100 0.101 0.000 1.080 68 R CB -0.158 30.191 30.300 0.082 0.000 1.155 68 R HN 0.041 nan 8.270 nan 0.000 0.531 69 L N 2.821 124.131 121.223 0.145 0.000 2.525 69 L HA 0.020 4.360 4.340 0.000 0.000 0.278 69 L C -0.111 176.861 176.870 0.170 0.000 1.218 69 L CA 0.457 55.385 54.840 0.146 0.000 0.878 69 L CB -0.135 41.978 42.059 0.090 0.000 1.127 69 L HN 0.231 nan 8.230 nan 0.000 0.492 70 Y N 1.459 121.780 120.300 0.035 0.000 2.524 70 Y HA 0.591 5.141 4.550 0.000 0.000 0.347 70 Y C -0.523 175.388 175.900 0.018 0.000 1.005 70 Y CA -1.768 56.348 58.100 0.027 0.000 1.025 70 Y CB 1.106 39.582 38.460 0.028 0.000 1.275 70 Y HN 0.256 nan 8.280 nan 0.000 0.460 71 V N 4.651 124.521 119.914 -0.074 0.000 2.509 71 V HA 0.073 4.193 4.120 0.000 0.000 0.297 71 V C -0.224 175.664 176.094 -0.344 0.000 1.014 71 V CA 0.307 62.514 62.300 -0.156 0.000 1.127 71 V CB 0.122 31.957 31.823 0.020 0.000 0.925 71 V HN 0.844 nan 8.190 nan 0.000 0.480 72 K N 6.320 126.425 120.400 -0.491 0.000 2.419 72 K HA 0.660 4.980 4.320 0.000 0.000 0.244 72 K C -0.128 176.395 176.600 -0.127 0.000 1.045 72 K CA 0.410 56.447 56.287 -0.416 0.000 1.004 72 K CB 0.528 32.696 32.500 -0.554 0.000 1.376 72 K HN 1.438 nan 8.250 nan 0.000 0.460 73 A N 1.879 124.688 122.820 -0.018 0.000 2.459 73 A HA 0.145 4.465 4.320 0.000 0.000 0.685 73 A C -0.424 177.164 177.584 0.006 0.000 0.157 73 A CA 0.414 52.445 52.037 -0.010 0.000 0.058 73 A CB -1.325 17.660 19.000 -0.024 0.000 3.969 73 A HN 1.067 nan 8.150 nan 0.000 0.548 74 A N 0.435 123.276 122.820 0.036 0.000 2.809 74 A HA 1.015 5.335 4.320 0.000 0.000 0.310 74 A C -0.348 177.384 177.584 0.246 0.000 1.138 74 A CA 0.492 52.610 52.037 0.135 0.000 0.610 74 A CB 0.131 19.245 19.000 0.190 0.000 1.432 74 A HN 2.649 nan 8.150 nan 0.000 0.597 75 Y N -3.593 116.712 120.300 0.010 0.000 2.936 75 Y HA 0.069 4.619 4.550 0.000 0.000 0.393 75 Y C -0.534 175.373 175.900 0.013 0.000 1.003 75 Y CA -0.279 57.826 58.100 0.009 0.000 1.428 75 Y CB -0.529 37.934 38.460 0.006 0.000 1.997 75 Y HN 0.982 nan 8.280 nan 0.000 0.530 76 V N 1.349 121.351 119.914 0.147 0.000 2.850 76 V HA 0.530 4.650 4.120 0.000 0.000 0.315 76 V C -1.077 175.059 176.094 0.070 0.000 1.064 76 V CA -0.017 62.324 62.300 0.069 0.000 0.979 76 V CB 1.806 33.621 31.823 -0.013 0.000 1.039 76 V HN 0.598 nan 8.190 nan 0.000 0.452 77 D N 2.614 123.053 120.400 0.065 0.000 2.375 77 D HA 0.462 5.102 4.640 0.000 0.000 0.247 77 D C -0.932 175.362 176.300 -0.009 0.000 1.061 77 D CA -0.331 53.709 54.000 0.067 0.000 0.834 77 D CB 1.952 42.838 40.800 0.144 0.000 1.247 77 D HN 0.481 nan 8.370 nan 0.000 0.489 78 E N 2.258 122.422 120.200 -0.061 0.000 2.141 78 E HA 0.558 4.908 4.350 0.000 0.000 0.259 78 E C 0.118 176.602 176.600 -0.192 0.000 0.883 78 E CA -0.665 55.634 56.400 -0.168 0.000 0.744 78 E CB 1.176 30.803 29.700 -0.123 0.000 1.150 78 E HN 0.531 nan 8.360 nan 0.000 0.420 79 G N 3.935 112.490 108.800 -0.408 0.000 2.508 79 G HA2 0.306 4.266 3.960 0.000 0.000 0.278 79 G HA3 0.306 4.266 3.960 0.000 0.000 0.278 79 G C -1.980 172.775 174.900 -0.242 0.000 1.389 79 G CA -1.209 43.738 45.100 -0.255 0.000 1.050 79 G HN 0.439 nan 8.290 nan 0.000 0.522 80 P HA 0.119 nan 4.420 nan 0.000 0.277 80 P C -0.422 176.774 177.300 -0.173 0.000 1.237 80 P CA 0.855 63.855 63.100 -0.167 0.000 0.819 80 P CB 0.287 31.878 31.700 -0.181 0.000 0.841 81 A N 1.561 124.307 122.820 -0.125 0.000 2.343 81 A HA 0.516 4.836 4.320 0.000 0.000 0.316 81 A C -0.964 176.568 177.584 -0.087 0.000 1.104 81 A CA -0.652 51.322 52.037 -0.106 0.000 0.768 81 A CB 0.746 19.697 19.000 -0.082 0.000 1.213 81 A HN 0.537 nan 8.150 nan 0.000 0.456 82 L N 1.823 122.999 121.223 -0.078 0.000 2.367 82 L HA 0.400 4.740 4.340 0.000 0.000 0.275 82 L C -0.275 176.567 176.870 -0.047 0.000 1.129 82 L CA 0.484 55.290 54.840 -0.057 0.000 0.839 82 L CB 0.561 42.594 42.059 -0.043 0.000 1.133 82 L HN 0.737 nan 8.230 nan 0.000 0.453 83 K N 5.635 126.012 120.400 -0.038 0.000 2.235 83 K HA 0.600 4.920 4.320 0.000 0.000 0.266 83 K C -0.781 175.804 176.600 -0.024 0.000 0.980 83 K CA -0.522 55.746 56.287 -0.032 0.000 0.849 83 K CB 1.983 34.466 32.500 -0.029 0.000 1.098 83 K HN 0.564 nan 8.250 nan 0.000 0.445 84 R N 0.567 121.054 120.500 -0.022 0.000 2.888 84 R HA 0.482 4.822 4.340 0.000 0.000 0.264 84 R C -0.597 175.694 176.300 -0.016 0.000 1.045 84 R CA -0.983 55.106 56.100 -0.017 0.000 0.962 84 R CB 1.510 31.800 30.300 -0.017 0.000 1.210 84 R HN 0.348 nan 8.270 nan 0.000 0.479 85 V N -0.127 119.779 119.914 -0.013 0.000 3.134 85 V HA 0.638 4.758 4.120 0.000 0.000 0.313 85 V C -0.577 175.510 176.094 -0.011 0.000 1.069 85 V CA -0.918 61.375 62.300 -0.012 0.000 1.048 85 V CB 1.146 32.964 31.823 -0.009 0.000 1.119 85 V HN 0.439 nan 8.190 nan 0.000 0.461 86 L N 2.246 123.463 121.223 -0.011 0.000 2.431 86 L HA 0.692 5.032 4.340 0.000 0.000 0.266 86 L C -2.702 174.163 176.870 -0.008 0.000 0.978 86 L CA -1.558 53.276 54.840 -0.010 0.000 0.822 86 L CB 2.955 45.007 42.059 -0.011 0.000 1.310 86 L HN 0.585 nan 8.230 nan 0.000 0.409 87 P HA 0.322 nan 4.420 nan 0.000 0.253 87 P C -0.525 176.771 177.300 -0.006 0.000 1.667 87 P CA -0.579 62.517 63.100 -0.006 0.000 1.118 87 P CB 0.944 32.640 31.700 -0.006 0.000 1.595 88 R N 3.006 123.502 120.500 -0.007 0.000 2.893 88 R HA 0.602 4.942 4.340 0.000 0.000 0.317 88 R C 0.044 176.341 176.300 -0.006 0.000 1.239 88 R CA -0.578 55.518 56.100 -0.007 0.000 1.128 88 R CB -1.272 29.023 30.300 -0.008 0.000 1.377 88 R HN 0.608 nan 8.270 nan 0.000 0.583 89 A N 0.052 122.869 122.820 -0.005 0.000 2.435 89 A HA -0.053 4.267 4.320 0.000 0.000 0.686 89 A C -0.205 177.376 177.584 -0.004 0.000 0.138 89 A CA -0.101 51.933 52.037 -0.004 0.000 0.024 89 A CB -0.236 18.761 19.000 -0.004 0.000 3.974 89 A HN 0.415 nan 8.150 nan 0.000 0.548 90 R N -0.462 120.036 120.500 -0.004 0.000 3.387 90 R HA -0.226 4.114 4.340 0.000 0.000 0.254 90 R C 1.994 178.292 176.300 -0.004 0.000 1.006 90 R CA 2.454 58.552 56.100 -0.004 0.000 0.677 90 R CB -2.378 27.920 30.300 -0.004 0.000 1.063 90 R HN 2.932 nan 8.270 nan 0.000 0.453 91 G N 0.260 109.057 108.800 -0.004 0.000 4.610 91 G HA2 -0.492 3.468 3.960 0.000 0.000 0.323 91 G HA3 -0.492 3.468 3.960 0.000 0.000 0.323 91 G C 0.090 174.987 174.900 -0.005 0.000 1.377 91 G CA 0.939 46.037 45.100 -0.004 0.000 1.023 91 G HN 0.713 nan 8.290 nan 0.000 0.755 92 R N 1.028 121.526 120.500 -0.005 0.000 3.714 92 R HA 0.059 4.399 4.340 0.000 0.000 0.085 92 R C 0.246 176.542 176.300 -0.006 0.000 0.831 92 R CA 1.196 57.292 56.100 -0.005 0.000 0.696 92 R CB -0.726 29.570 30.300 -0.006 0.000 1.386 92 R HN 2.086 nan 8.270 nan 0.000 0.171 93 A N 3.707 126.523 122.820 -0.007 0.000 2.320 93 A HA 0.652 4.972 4.320 0.000 0.000 0.334 93 A C -1.105 176.474 177.584 -0.009 0.000 1.147 93 A CA -0.207 51.826 52.037 -0.008 0.000 0.820 93 A CB 1.241 20.236 19.000 -0.007 0.000 1.218 93 A HN 0.796 nan 8.150 nan 0.000 0.482 94 D N -0.804 119.590 120.400 -0.010 0.000 2.609 94 D HA 0.579 5.219 4.640 0.000 0.000 0.239 94 D C -0.984 175.308 176.300 -0.013 0.000 1.229 94 D CA -0.342 53.651 54.000 -0.011 0.000 0.808 94 D CB 0.547 41.340 40.800 -0.011 0.000 1.448 94 D HN 0.372 nan 8.370 nan 0.000 0.433 95 I N -2.004 118.557 120.570 -0.015 0.000 3.108 95 I HA 0.667 4.837 4.170 0.000 0.000 0.312 95 I C -0.290 175.814 176.117 -0.021 0.000 1.095 95 I CA -1.415 59.875 61.300 -0.017 0.000 1.000 95 I CB 1.346 39.335 38.000 -0.018 0.000 1.229 95 I HN 0.517 nan 8.210 nan 0.000 0.454 96 I N 0.509 121.066 120.570 -0.023 0.000 2.498 96 I HA 0.605 4.775 4.170 0.000 0.000 0.290 96 I C -0.876 175.222 176.117 -0.033 0.000 1.032 96 I CA -0.872 60.412 61.300 -0.027 0.000 1.073 96 I CB 1.937 39.921 38.000 -0.026 0.000 1.251 96 I HN 0.650 nan 8.210 nan 0.000 0.426 97 K N 5.292 125.669 120.400 -0.038 0.000 2.414 97 K HA 0.371 4.691 4.320 0.000 0.000 0.251 97 K C -0.738 175.829 176.600 -0.055 0.000 1.037 97 K CA -0.758 55.501 56.287 -0.047 0.000 0.980 97 K CB 1.755 34.227 32.500 -0.047 0.000 1.280 97 K HN 0.606 nan 8.250 nan 0.000 0.451 98 K N 4.134 124.500 120.400 -0.057 0.000 2.349 98 K HA 0.096 4.416 4.320 0.000 0.000 0.288 98 K C -0.532 176.019 176.600 -0.083 0.000 1.058 98 K CA -0.388 55.860 56.287 -0.065 0.000 0.953 98 K CB 0.639 33.105 32.500 -0.057 0.000 0.997 98 K HN 0.505 nan 8.250 nan 0.000 0.477 99 R N 2.915 123.358 120.500 -0.095 0.000 2.370 99 R HA 0.046 4.386 4.340 0.000 0.000 0.309 99 R C -0.152 176.061 176.300 -0.146 0.000 1.059 99 R CA 0.018 56.047 56.100 -0.118 0.000 0.981 99 R CB 0.372 30.604 30.300 -0.113 0.000 0.972 99 R HN 0.662 nan 8.270 nan 0.000 0.437 100 T N -0.582 113.861 114.554 -0.184 0.000 2.733 100 T HA 0.321 4.671 4.350 0.000 0.000 0.294 100 T C 0.281 174.784 174.700 -0.329 0.000 0.956 100 T CA -0.709 61.262 62.100 -0.216 0.000 0.987 100 T CB 1.135 69.873 68.868 -0.217 0.000 0.920 100 T HN 0.245 nan 8.240 nan 0.000 0.470 101 S N 2.934 118.491 115.700 -0.238 0.000 2.562 101 S HA 0.336 4.806 4.470 0.000 0.000 0.275 101 S C -0.358 174.192 174.600 -0.084 0.000 1.281 101 S CA -0.721 57.357 58.200 -0.202 0.000 1.045 101 S CB 0.123 63.239 63.200 -0.139 0.000 0.962 101 S HN 0.815 nan 8.310 nan 0.000 0.503 102 H N 1.640 120.729 119.070 0.031 0.000 2.609 102 H HA 0.467 5.023 4.556 0.000 0.000 0.344 102 H C -0.415 174.940 175.328 0.045 0.000 1.040 102 H CA -1.047 55.039 56.048 0.063 0.000 1.216 102 H CB 1.232 31.035 29.762 0.069 0.000 1.529 102 H HN 0.439 nan 8.280 nan 0.000 0.519 103 I N 0.662 121.333 120.570 0.169 0.000 2.474 103 I HA 0.414 4.584 4.170 0.000 0.000 0.294 103 I C -0.540 175.633 176.117 0.094 0.000 1.005 103 I CA -0.551 60.813 61.300 0.107 0.000 1.113 103 I CB 1.618 39.669 38.000 0.085 0.000 1.289 103 I HN 0.467 nan 8.210 nan 0.000 0.436 104 T N 5.978 120.585 114.554 0.088 0.000 2.821 104 T HA 0.560 4.910 4.350 0.000 0.000 0.307 104 T C -0.987 173.756 174.700 0.072 0.000 1.034 104 T CA -0.293 61.851 62.100 0.073 0.000 0.953 104 T CB 0.240 69.152 68.868 0.074 0.000 0.968 104 T HN 0.573 nan 8.240 nan 0.000 0.462 105 V N 6.845 126.786 119.914 0.045 0.000 2.569 105 V HA 0.633 4.753 4.120 0.000 0.000 0.301 105 V C -1.173 174.911 176.094 -0.016 0.000 1.044 105 V CA -0.845 61.473 62.300 0.030 0.000 0.874 105 V CB 1.724 33.570 31.823 0.037 0.000 1.002 105 V HN 0.793 nan 8.190 nan 0.000 0.424 106 I N 6.871 127.413 120.570 -0.048 0.000 2.355 106 I HA 0.486 4.656 4.170 0.000 0.000 0.288 106 I C -0.392 175.627 176.117 -0.164 0.000 0.999 106 I CA -0.305 60.939 61.300 -0.093 0.000 1.163 106 I CB 1.542 39.492 38.000 -0.084 0.000 1.316 106 I HN 0.620 nan 8.210 nan 0.000 0.454 107 L N 7.759 128.869 121.223 -0.189 0.000 2.417 107 L HA 0.826 5.166 4.340 0.000 0.000 0.268 107 L C 0.229 176.878 176.870 -0.369 0.000 1.158 107 L CA 0.442 55.123 54.840 -0.265 0.000 0.819 107 L CB 0.908 42.856 42.059 -0.184 0.000 1.112 107 L HN 0.648 nan 8.230 nan 0.000 0.458 108 G N 2.828 111.319 108.800 -0.516 0.000 2.695 108 G HA2 0.449 4.409 3.960 0.000 0.000 0.290 108 G HA3 0.449 4.409 3.960 0.000 0.000 0.290 108 G C -1.473 173.300 174.900 -0.212 0.000 1.410 108 G CA -0.549 44.309 45.100 -0.404 0.000 0.844 108 G HN 0.449 nan 8.290 nan 0.000 0.478 109 E N 0.618 120.904 120.200 0.144 0.000 2.174 109 E HA 0.406 4.756 4.350 0.000 0.000 0.282 109 E C -0.334 176.509 176.600 0.406 0.000 0.992 109 E CA -0.132 56.464 56.400 0.326 0.000 0.803 109 E CB 2.192 32.085 29.700 0.322 0.000 1.090 109 E HN 0.374 nan 8.360 nan 0.000 0.396 110 K N 0.000 120.648 120.400 0.413 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.352 56.287 0.108 0.000 0.838 110 K CB 0.000 32.271 32.500 -0.382 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543