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 1vgl_1_A DATA FIRST_RESID 6 DATA SEQUENCE KTYVLKLYVA GNTPNSVRAL KTLNNILEKE FKGVYALKVI DVLKNPQLAE DATA SEQUENCE EDKILATPCL AKVLPPPVRR IIGDLSNREK VLIGLDLLYE EIGDQA 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.409 176.600 -0.319 0.000 0.988 6 K CA 0.000 56.059 56.287 -0.381 0.000 0.838 6 K CB 0.000 32.208 32.500 -0.487 0.000 1.064 7 T N 1.813 116.189 114.554 -0.297 0.000 2.918 7 T HA 0.453 4.826 4.350 0.038 0.000 0.286 7 T C -0.681 173.975 174.700 -0.072 0.000 1.026 7 T CA -0.522 61.511 62.100 -0.111 0.000 1.031 7 T CB 0.798 69.644 68.868 -0.037 0.000 1.046 7 T HN 0.278 nan 8.240 nan 0.000 0.479 8 Y N 0.965 121.304 120.300 0.065 0.000 2.404 8 Y HA 0.433 4.988 4.550 0.009 0.000 0.344 8 Y C 0.017 175.998 175.900 0.133 0.000 0.970 8 Y CA -0.752 57.425 58.100 0.129 0.000 1.180 8 Y CB 0.870 39.298 38.460 -0.053 0.000 1.138 8 Y HN 0.330 nan 8.280 nan 0.000 0.510 9 V N 6.193 126.258 119.914 0.251 0.000 2.385 9 V HA 0.096 4.239 4.120 0.038 0.000 0.269 9 V C -0.315 175.898 176.094 0.198 0.000 1.043 9 V CA -0.651 61.759 62.300 0.182 0.000 0.906 9 V CB 0.953 32.837 31.823 0.101 0.000 0.995 9 V HN 0.434 nan 8.190 nan 0.000 0.467 10 L N 7.046 128.375 121.223 0.177 0.000 2.259 10 L HA 0.437 4.800 4.340 0.038 0.000 0.288 10 L C 0.102 176.993 176.870 0.035 0.000 1.051 10 L CA 0.049 54.955 54.840 0.110 0.000 0.824 10 L CB 0.501 42.597 42.059 0.062 0.000 1.206 10 L HN 0.526 nan 8.230 nan 0.000 0.429 11 K N 5.286 125.702 120.400 0.026 0.000 2.234 11 K HA 0.507 4.850 4.320 0.038 0.000 0.277 11 K C -1.230 175.306 176.600 -0.107 0.000 1.038 11 K CA -0.610 55.625 56.287 -0.087 0.000 0.888 11 K CB 1.235 33.695 32.500 -0.067 0.000 1.091 11 K HN 0.375 nan 8.250 nan 0.000 0.467 12 L N 4.356 125.454 121.223 -0.208 0.000 2.316 12 L HA 0.314 4.677 4.340 0.038 0.000 0.280 12 L C -1.162 175.581 176.870 -0.211 0.000 1.006 12 L CA -0.409 54.363 54.840 -0.114 0.000 0.836 12 L CB 0.599 42.618 42.059 -0.067 0.000 1.221 12 L HN 0.468 nan 8.230 nan 0.000 0.418 13 Y N 3.482 123.784 120.300 0.004 0.000 2.367 13 Y HA 0.545 5.118 4.550 0.037 0.000 0.342 13 Y C 0.388 176.290 175.900 0.002 0.000 0.979 13 Y CA -0.813 57.290 58.100 0.005 0.000 1.161 13 Y CB 1.193 39.657 38.460 0.005 0.000 1.155 13 Y HN 0.369 nan 8.280 nan 0.000 0.503 14 V N -0.047 119.926 119.914 0.099 0.000 2.919 14 V HA 0.919 5.062 4.120 0.038 0.000 0.316 14 V C 0.002 176.132 176.094 0.060 0.000 1.077 14 V CA -1.422 60.916 62.300 0.063 0.000 0.977 14 V CB 1.777 33.615 31.823 0.025 0.000 1.039 14 V HN 0.760 nan 8.190 nan 0.000 0.441 15 A N 2.443 125.289 122.820 0.044 0.000 3.000 15 A HA 0.802 5.145 4.320 0.038 0.000 0.315 15 A C 1.016 178.614 177.584 0.023 0.000 1.434 15 A CA 0.338 52.396 52.037 0.034 0.000 1.108 15 A CB -1.070 17.947 19.000 0.028 0.000 1.171 15 A HN 2.716 nan 8.150 nan 0.000 0.524 16 G N 1.269 110.082 108.800 0.022 0.000 2.693 16 G HA2 -0.192 3.791 3.960 0.038 0.000 0.226 16 G HA3 -0.192 3.791 3.960 0.038 0.000 0.226 16 G C -0.551 174.355 174.900 0.010 0.000 1.354 16 G CA -0.252 44.857 45.100 0.015 0.000 0.873 16 G HN 0.811 nan 8.290 nan 0.000 0.562 17 N N -0.565 118.140 118.700 0.007 0.000 2.380 17 N HA 0.781 5.544 4.740 0.038 0.000 0.290 17 N C -0.271 175.241 175.510 0.004 0.000 1.236 17 N CA 0.111 53.164 53.050 0.004 0.000 0.780 17 N CB 2.299 40.788 38.487 0.002 0.000 1.438 17 N HN 1.206 nan 8.380 nan 0.000 0.491 18 T N -3.420 111.136 114.554 0.003 0.000 2.864 18 T HA 0.411 4.784 4.350 0.038 0.000 0.299 18 T C -2.242 172.459 174.700 0.002 0.000 1.166 18 T CA -1.411 60.690 62.100 0.003 0.000 1.007 18 T CB 2.333 71.203 68.868 0.003 0.000 1.219 18 T HN 0.130 nan 8.240 nan 0.000 0.506 19 P HA -0.131 nan 4.420 nan 0.000 0.215 19 P C 1.016 178.316 177.300 0.001 0.000 1.157 19 P CA 1.416 64.517 63.100 0.001 0.000 0.874 19 P CB -0.068 31.632 31.700 0.001 0.000 0.790 20 N N -0.024 118.677 118.700 0.001 0.000 2.142 20 N HA -0.110 4.653 4.740 0.038 0.000 0.186 20 N C 2.079 177.589 175.510 -0.000 0.000 1.023 20 N CA 1.545 54.595 53.050 0.000 0.000 0.852 20 N CB -1.165 37.322 38.487 0.000 0.000 0.998 20 N HN 0.256 nan 8.380 nan 0.000 0.424 21 S N 0.878 116.578 115.700 0.000 0.000 2.380 21 S HA -0.134 4.359 4.470 0.038 0.000 0.229 21 S C 2.027 176.625 174.600 -0.002 0.000 1.043 21 S CA 1.525 59.724 58.200 -0.001 0.000 1.038 21 S CB -0.537 62.664 63.200 0.001 0.000 0.872 21 S HN 0.079 nan 8.310 nan 0.000 0.456 22 V N 1.740 121.653 119.914 -0.001 0.000 2.548 22 V HA -0.019 4.124 4.120 0.038 0.000 0.249 22 V C 2.825 178.918 176.094 -0.001 0.000 1.055 22 V CA 1.901 64.200 62.300 -0.002 0.000 1.065 22 V CB -0.881 30.941 31.823 -0.001 0.000 0.681 22 V HN 0.492 nan 8.190 nan 0.000 0.462 23 R N 0.195 120.695 120.500 -0.000 0.000 2.075 23 R HA -0.130 4.233 4.340 0.038 0.000 0.232 23 R C 2.350 178.650 176.300 0.000 0.000 1.126 23 R CA 1.564 57.664 56.100 0.000 0.000 0.963 23 R CB -0.380 29.920 30.300 0.000 0.000 0.858 23 R HN 0.493 nan 8.270 nan 0.000 0.435 24 A N 0.937 123.756 122.820 -0.001 0.000 1.902 24 A HA -0.126 4.217 4.320 0.038 0.000 0.217 24 A C 2.167 179.749 177.584 -0.004 0.000 1.181 24 A CA 1.051 53.086 52.037 -0.003 0.000 0.623 24 A CB -0.507 18.490 19.000 -0.004 0.000 0.818 24 A HN 0.301 nan 8.150 nan 0.000 0.443 25 L N -0.680 120.540 121.223 -0.005 0.000 1.994 25 L HA -0.227 4.136 4.340 0.038 0.000 0.208 25 L C 2.640 179.509 176.870 -0.001 0.000 1.071 25 L CA 1.896 56.732 54.840 -0.007 0.000 0.745 25 L CB -0.449 41.605 42.059 -0.009 0.000 0.892 25 L HN 0.360 nan 8.230 nan 0.000 0.431 26 K N -0.793 119.607 120.400 0.001 0.000 2.063 26 K HA -0.157 4.186 4.320 0.038 0.000 0.208 26 K C 2.051 178.656 176.600 0.009 0.000 1.048 26 K CA 1.852 58.142 56.287 0.005 0.000 0.928 26 K CB -0.309 32.194 32.500 0.004 0.000 0.713 26 K HN 0.264 nan 8.250 nan 0.000 0.442 27 T N 1.748 116.307 114.554 0.008 0.000 2.821 27 T HA -0.105 4.268 4.350 0.038 0.000 0.267 27 T C 1.654 176.364 174.700 0.018 0.000 1.046 27 T CA 0.875 62.982 62.100 0.011 0.000 1.139 27 T CB -0.144 68.729 68.868 0.008 0.000 0.871 27 T HN 0.087 nan 8.240 nan 0.000 0.454 28 L N 2.305 123.535 121.223 0.011 0.000 1.994 28 L HA -0.017 4.346 4.340 0.038 0.000 0.208 28 L C 2.096 178.982 176.870 0.027 0.000 1.071 28 L CA 1.808 56.654 54.840 0.010 0.000 0.745 28 L CB -1.123 40.929 42.059 -0.012 0.000 0.892 28 L HN 0.235 nan 8.230 nan 0.000 0.431 29 N N -0.306 118.408 118.700 0.022 0.000 2.149 29 N HA -0.299 4.464 4.740 0.038 0.000 0.188 29 N C 1.760 177.301 175.510 0.052 0.000 1.019 29 N CA 1.623 54.694 53.050 0.036 0.000 0.857 29 N CB -0.158 38.344 38.487 0.024 0.000 0.997 29 N HN 0.631 nan 8.380 nan 0.000 0.426 30 N N 0.783 119.507 118.700 0.040 0.000 2.142 30 N HA -0.047 4.716 4.740 0.038 0.000 0.186 30 N C 1.861 177.403 175.510 0.054 0.000 1.023 30 N CA 0.886 53.959 53.050 0.038 0.000 0.852 30 N CB -0.170 38.331 38.487 0.022 0.000 0.998 30 N HN 0.238 nan 8.380 nan 0.000 0.424 31 I N 0.154 120.765 120.570 0.068 0.000 2.567 31 I HA -0.199 3.994 4.170 0.038 0.000 0.257 31 I C 1.248 177.501 176.117 0.227 0.000 1.184 31 I CA 0.838 62.201 61.300 0.106 0.000 1.451 31 I CB -0.116 37.957 38.000 0.122 0.000 1.089 31 I HN 0.309 nan 8.210 nan 0.000 0.441 32 L N -0.628 120.731 121.223 0.227 0.000 2.463 32 L HA 0.027 4.389 4.340 0.038 0.000 0.219 32 L C 2.208 179.230 176.870 0.252 0.000 1.088 32 L CA 0.455 55.502 54.840 0.346 0.000 0.849 32 L CB -0.209 41.986 42.059 0.227 0.000 1.012 32 L HN 0.135 nan 8.230 nan 0.000 0.468 33 E N 0.446 120.732 120.200 0.142 0.000 2.340 33 E HA -0.124 4.249 4.350 0.038 0.000 0.194 33 E C 1.897 178.531 176.600 0.056 0.000 0.996 33 E CA 0.335 56.793 56.400 0.096 0.000 0.869 33 E CB 0.530 30.270 29.700 0.066 0.000 0.835 33 E HN 0.269 nan 8.360 nan 0.000 0.493 34 K N -0.032 120.385 120.400 0.028 0.000 2.365 34 K HA 0.062 4.405 4.320 0.038 0.000 0.195 34 K C 1.468 178.016 176.600 -0.088 0.000 1.079 34 K CA 0.308 56.583 56.287 -0.020 0.000 0.979 34 K CB 0.519 33.006 32.500 -0.022 0.000 0.929 34 K HN -0.077 nan 8.250 nan 0.000 0.523 35 E N -0.729 119.372 120.200 -0.165 0.000 2.244 35 E HA 0.074 4.447 4.350 0.038 0.000 0.196 35 E C -0.275 175.953 176.600 -0.620 0.000 0.939 35 E CA 0.357 56.469 56.400 -0.480 0.000 0.884 35 E CB 0.471 29.704 29.700 -0.778 0.000 0.850 35 E HN 0.167 nan 8.360 nan 0.000 0.481 36 F N 1.915 121.924 119.950 0.099 0.000 2.761 36 F HA 0.213 4.755 4.527 0.025 0.000 0.367 36 F C -0.321 175.557 175.800 0.130 0.000 1.386 36 F CA -1.009 57.081 58.000 0.149 0.000 1.177 36 F CB 0.213 39.393 39.000 0.300 0.000 1.092 36 F HN -0.249 nan 8.300 nan 0.000 0.517 37 K N -0.183 120.319 120.400 0.170 0.000 2.504 37 K HA 0.307 4.649 4.320 0.038 0.000 0.278 37 K C 1.176 177.848 176.600 0.121 0.000 1.025 37 K CA 0.857 57.219 56.287 0.124 0.000 1.093 37 K CB 0.118 32.656 32.500 0.063 0.000 0.873 37 K HN 0.537 nan 8.250 nan 0.000 0.483 38 G N 1.745 110.611 108.800 0.110 0.000 2.166 38 G HA2 -0.269 3.714 3.960 0.038 0.000 0.260 38 G HA3 -0.269 3.714 3.960 0.038 0.000 0.260 38 G C 0.471 175.413 174.900 0.071 0.000 0.986 38 G CA 0.216 45.362 45.100 0.078 0.000 0.683 38 G HN 0.488 nan 8.290 nan 0.000 0.527 39 V N -1.905 118.064 119.914 0.091 0.000 3.048 39 V HA 0.372 4.515 4.120 0.038 0.000 0.241 39 V C 0.814 176.755 176.094 -0.256 0.000 1.129 39 V CA 1.076 63.344 62.300 -0.053 0.000 1.128 39 V CB -0.023 31.764 31.823 -0.060 0.000 0.849 39 V HN 0.355 nan 8.190 nan 0.000 0.475 40 Y N -0.537 119.863 120.300 0.167 0.000 2.570 40 Y HA 0.796 5.377 4.550 0.052 0.000 0.345 40 Y C -0.095 175.866 175.900 0.102 0.000 1.014 40 Y CA -0.726 57.452 58.100 0.131 0.000 1.063 40 Y CB 1.954 40.440 38.460 0.043 0.000 1.272 40 Y HN -0.060 nan 8.280 nan 0.000 0.477 41 A N 2.461 125.435 122.820 0.257 0.000 2.457 41 A HA 0.549 4.892 4.320 0.038 0.000 0.283 41 A C -1.864 175.792 177.584 0.119 0.000 1.166 41 A CA -0.571 51.554 52.037 0.147 0.000 0.740 41 A CB 0.611 19.671 19.000 0.100 0.000 1.181 41 A HN 0.655 nan 8.150 nan 0.000 0.446 42 L N 1.891 123.165 121.223 0.085 0.000 2.367 42 L HA 0.591 4.954 4.340 0.038 0.000 0.275 42 L C 0.138 177.014 176.870 0.011 0.000 1.129 42 L CA 0.689 55.553 54.840 0.039 0.000 0.839 42 L CB 0.559 42.632 42.059 0.023 0.000 1.133 42 L HN 0.615 nan 8.230 nan 0.000 0.453 43 K N 4.074 124.462 120.400 -0.019 0.000 2.601 43 K HA 0.583 4.926 4.320 0.038 0.000 0.249 43 K C -1.887 174.644 176.600 -0.115 0.000 0.966 43 K CA -0.642 55.612 56.287 -0.054 0.000 0.827 43 K CB 1.501 33.972 32.500 -0.049 0.000 1.178 43 K HN 0.473 nan 8.250 nan 0.000 0.437 44 V N 5.645 125.494 119.914 -0.107 0.000 2.427 44 V HA 0.499 4.642 4.120 0.038 0.000 0.286 44 V C -0.427 175.571 176.094 -0.160 0.000 1.034 44 V CA -0.773 61.446 62.300 -0.134 0.000 0.893 44 V CB 1.305 33.084 31.823 -0.073 0.000 0.982 44 V HN 0.633 nan 8.190 nan 0.000 0.452 45 I N 3.725 124.154 120.570 -0.235 0.000 2.410 45 I HA 0.338 4.531 4.170 0.038 0.000 0.286 45 I C -0.268 175.815 176.117 -0.056 0.000 1.009 45 I CA -0.139 61.056 61.300 -0.176 0.000 1.111 45 I CB 1.705 39.516 38.000 -0.316 0.000 1.262 45 I HN 0.508 nan 8.210 nan 0.000 0.443 46 D N 5.816 126.210 120.400 -0.010 0.000 2.316 46 D HA 0.159 4.822 4.640 0.038 0.000 0.245 46 D C 0.853 177.183 176.300 0.051 0.000 1.171 46 D CA 0.023 54.035 54.000 0.021 0.000 0.856 46 D CB 1.740 42.547 40.800 0.011 0.000 1.090 46 D HN 0.279 nan 8.370 nan 0.000 0.476 47 V N 4.361 124.321 119.914 0.076 0.000 2.488 47 V HA -0.161 3.982 4.120 0.038 0.000 0.246 47 V C 2.100 178.222 176.094 0.048 0.000 1.046 47 V CA 0.635 62.983 62.300 0.081 0.000 1.053 47 V CB -0.242 31.637 31.823 0.093 0.000 0.679 47 V HN 0.505 nan 8.190 nan 0.000 0.458 48 L N -0.253 120.993 121.223 0.037 0.000 2.622 48 L HA 0.033 4.395 4.340 0.038 0.000 0.233 48 L C 1.912 178.795 176.870 0.021 0.000 1.156 48 L CA 1.578 56.433 54.840 0.025 0.000 0.866 48 L CB -0.898 41.173 42.059 0.021 0.000 0.980 48 L HN 0.287 nan 8.230 nan 0.000 0.448 49 K N -1.409 119.006 120.400 0.024 0.000 2.412 49 K HA 0.168 4.510 4.320 0.038 0.000 0.201 49 K C 0.307 176.921 176.600 0.022 0.000 1.275 49 K CA 0.011 56.309 56.287 0.019 0.000 0.910 49 K CB 0.680 33.189 32.500 0.015 0.000 1.346 49 K HN 0.044 nan 8.250 nan 0.000 0.490 50 N N 0.935 119.654 118.700 0.031 0.000 2.690 50 N HA 0.235 4.998 4.740 0.038 0.000 0.255 50 N C -2.526 173.014 175.510 0.049 0.000 1.195 50 N CA -1.865 51.206 53.050 0.035 0.000 0.790 50 N CB 1.570 40.077 38.487 0.034 0.000 1.216 50 N HN -0.133 nan 8.380 nan 0.000 0.528 51 P HA -0.136 nan 4.420 nan 0.000 0.213 51 P C -0.126 177.196 177.300 0.037 0.000 1.170 51 P CA 0.977 64.099 63.100 0.036 0.000 0.898 51 P CB 0.177 31.890 31.700 0.022 0.000 0.787 52 Q N 0.002 119.821 119.800 0.031 0.000 2.362 52 Q HA -0.001 4.362 4.340 0.038 0.000 0.305 52 Q C -0.633 175.390 176.000 0.038 0.000 1.120 52 Q CA 0.385 56.205 55.803 0.027 0.000 1.011 52 Q CB -0.666 28.086 28.738 0.023 0.000 1.048 52 Q HN -0.058 nan 8.270 nan 0.000 0.386 53 L N 3.747 124.986 121.223 0.026 0.000 2.349 53 L HA 0.457 4.820 4.340 0.038 0.000 0.275 53 L C 0.267 177.156 176.870 0.032 0.000 1.115 53 L CA 0.527 55.387 54.840 0.033 0.000 0.820 53 L CB 0.698 42.751 42.059 -0.009 0.000 1.135 53 L HN 0.835 nan 8.230 nan 0.000 0.445 54 A N 3.456 126.305 122.820 0.048 0.000 2.251 54 A HA 0.113 4.456 4.320 0.038 0.000 0.277 54 A C 1.195 178.795 177.584 0.026 0.000 1.313 54 A CA 0.468 52.528 52.037 0.038 0.000 0.813 54 A CB -0.016 19.013 19.000 0.047 0.000 1.210 54 A HN 0.870 nan 8.150 nan 0.000 0.509 55 E N -1.536 118.678 120.200 0.023 0.000 2.216 55 E HA -0.022 4.351 4.350 0.038 0.000 0.192 55 E C 1.196 177.806 176.600 0.018 0.000 0.973 55 E CA 0.692 57.101 56.400 0.016 0.000 0.851 55 E CB 0.088 29.796 29.700 0.012 0.000 0.804 55 E HN 0.733 nan 8.360 nan 0.000 0.477 56 E N 0.658 120.873 120.200 0.025 0.000 2.479 56 E HA 0.027 4.400 4.350 0.038 0.000 0.193 56 E C -0.702 175.923 176.600 0.041 0.000 1.049 56 E CA -0.094 56.323 56.400 0.028 0.000 0.870 56 E CB 0.463 30.180 29.700 0.028 0.000 0.944 56 E HN 0.160 nan 8.360 nan 0.000 0.492 57 D N 1.252 121.680 120.400 0.046 0.000 2.340 57 D HA 0.284 4.947 4.640 0.038 0.000 0.251 57 D C -0.019 176.291 176.300 0.016 0.000 1.080 57 D CA -0.124 53.916 54.000 0.067 0.000 0.971 57 D CB 0.959 41.820 40.800 0.102 0.000 1.137 57 D HN -0.102 nan 8.370 nan 0.000 0.475 58 K N -0.287 120.107 120.400 -0.010 0.000 2.660 58 K HA 0.389 4.732 4.320 0.038 0.000 0.285 58 K C -2.074 174.404 176.600 -0.204 0.000 0.997 58 K CA -0.659 55.572 56.287 -0.093 0.000 0.861 58 K CB 0.704 33.182 32.500 -0.036 0.000 1.469 58 K HN 0.387 nan 8.250 nan 0.000 0.395 59 I N 3.587 123.991 120.570 -0.276 0.000 2.410 59 I HA 0.336 4.529 4.170 0.038 0.000 0.286 59 I C -0.287 175.752 176.117 -0.131 0.000 1.009 59 I CA -0.976 60.124 61.300 -0.333 0.000 1.111 59 I CB 1.499 39.181 38.000 -0.530 0.000 1.262 59 I HN 0.397 nan 8.210 nan 0.000 0.443 60 L N 4.291 125.487 121.223 -0.046 0.000 2.376 60 L HA 0.699 5.061 4.340 0.038 0.000 0.267 60 L C 0.727 177.593 176.870 -0.006 0.000 1.035 60 L CA -0.987 53.843 54.840 -0.016 0.000 0.800 60 L CB 1.197 43.261 42.059 0.009 0.000 1.290 60 L HN 0.620 nan 8.230 nan 0.000 0.462 61 A N 0.125 122.942 122.820 -0.005 0.000 2.492 61 A HA 0.198 4.541 4.320 0.038 0.000 0.254 61 A C 1.113 178.700 177.584 0.005 0.000 1.091 61 A CA -0.142 51.894 52.037 -0.003 0.000 0.768 61 A CB 0.218 19.215 19.000 -0.005 0.000 1.028 61 A HN 0.854 nan 8.150 nan 0.000 0.498 62 T N 4.101 118.660 114.554 0.007 0.000 2.684 62 T HA -0.098 4.275 4.350 0.038 0.000 0.267 62 T C -0.600 174.098 174.700 -0.004 0.000 1.036 62 T CA 2.373 64.477 62.100 0.007 0.000 1.148 62 T CB -0.983 67.889 68.868 0.008 0.000 0.863 62 T HN 0.620 nan 8.240 nan 0.000 0.436 63 P HA -0.031 nan 4.420 nan 0.000 0.219 63 P C 1.737 179.030 177.300 -0.012 0.000 1.146 63 P CA 0.557 63.651 63.100 -0.010 0.000 0.808 63 P CB -0.174 31.521 31.700 -0.008 0.000 0.779 64 C N -1.318 117.976 119.300 -0.009 0.000 2.631 64 C HA 0.018 4.501 4.460 0.038 0.000 0.283 64 C C 2.382 177.364 174.990 -0.013 0.000 1.295 64 C CA 0.435 59.448 59.018 -0.009 0.000 1.697 64 C CB -1.666 26.071 27.740 -0.004 0.000 2.128 64 C HN 0.032 nan 8.230 nan 0.000 0.503 65 L N 2.162 123.381 121.223 -0.007 0.000 2.191 65 L HA 0.048 4.411 4.340 0.038 0.000 0.212 65 L C 2.793 179.643 176.870 -0.034 0.000 1.103 65 L CA 1.859 56.693 54.840 -0.011 0.000 0.769 65 L CB -0.976 41.089 42.059 0.010 0.000 0.908 65 L HN 0.483 nan 8.230 nan 0.000 0.438 66 A N -0.804 121.996 122.820 -0.034 0.000 2.070 66 A HA -0.193 4.150 4.320 0.038 0.000 0.220 66 A C 2.335 179.882 177.584 -0.062 0.000 1.159 66 A CA 1.351 53.356 52.037 -0.052 0.000 0.656 66 A CB -0.372 18.604 19.000 -0.040 0.000 0.800 66 A HN 0.396 nan 8.150 nan 0.000 0.453 67 K N -0.267 120.104 120.400 -0.049 0.000 2.155 67 K HA -0.046 4.297 4.320 0.038 0.000 0.203 67 K C 1.617 178.180 176.600 -0.063 0.000 1.052 67 K CA 1.369 57.627 56.287 -0.048 0.000 0.948 67 K CB -0.211 32.269 32.500 -0.034 0.000 0.728 67 K HN 0.512 nan 8.250 nan 0.000 0.448 68 V N -0.582 119.288 119.914 -0.073 0.000 3.573 68 V HA 0.145 4.288 4.120 0.038 0.000 0.270 68 V C 0.591 176.604 176.094 -0.135 0.000 1.221 68 V CA 0.170 62.414 62.300 -0.095 0.000 1.163 68 V CB -0.769 30.997 31.823 -0.095 0.000 0.847 68 V HN 0.021 nan 8.190 nan 0.000 0.468 69 L N 0.842 121.974 121.223 -0.151 0.000 2.379 69 L HA 0.510 4.873 4.340 0.038 0.000 0.269 69 L C -2.209 174.530 176.870 -0.217 0.000 1.084 69 L CA -2.055 52.642 54.840 -0.239 0.000 0.802 69 L CB 0.690 42.593 42.059 -0.261 0.000 1.175 69 L HN 0.004 nan 8.230 nan 0.000 0.448 70 P HA 0.065 nan 4.420 nan 0.000 0.269 70 P C -2.080 175.154 177.300 -0.111 0.000 1.209 70 P CA -0.932 62.052 63.100 -0.194 0.000 0.776 70 P CB 0.186 31.662 31.700 -0.373 0.000 0.876 71 P HA -0.197 nan 4.420 nan 0.000 0.217 71 P C -1.091 176.206 177.300 -0.005 0.000 1.158 71 P CA 2.679 65.772 63.100 -0.011 0.000 0.887 71 P CB -1.629 30.081 31.700 0.016 0.000 0.792 72 P HA -0.079 nan 4.420 nan 0.000 0.216 72 P C 1.599 178.898 177.300 -0.002 0.000 1.153 72 P CA 1.298 64.424 63.100 0.043 0.000 0.844 72 P CB -0.467 31.305 31.700 0.120 0.000 0.787 73 V N 1.138 121.016 119.914 -0.059 0.000 2.490 73 V HA -0.187 3.956 4.120 0.038 0.000 0.250 73 V C 2.763 178.788 176.094 -0.114 0.000 1.061 73 V CA 1.744 63.965 62.300 -0.131 0.000 1.064 73 V CB -1.207 30.425 31.823 -0.320 0.000 0.670 73 V HN 0.102 nan 8.190 nan 0.000 0.461 74 R N -0.123 120.314 120.500 -0.105 0.000 2.148 74 R HA -0.089 4.274 4.340 0.038 0.000 0.223 74 R C 2.461 178.733 176.300 -0.047 0.000 1.088 74 R CA 1.060 57.113 56.100 -0.078 0.000 0.985 74 R CB -0.372 29.886 30.300 -0.071 0.000 0.880 74 R HN 0.461 nan 8.270 nan 0.000 0.451 75 R N 1.258 121.737 120.500 -0.035 0.000 2.066 75 R HA -0.107 4.256 4.340 0.038 0.000 0.232 75 R C 2.052 178.340 176.300 -0.020 0.000 1.131 75 R CA 1.367 57.455 56.100 -0.020 0.000 0.955 75 R CB -0.039 30.255 30.300 -0.009 0.000 0.851 75 R HN 0.070 nan 8.270 nan 0.000 0.432 76 I N 1.264 121.820 120.570 -0.023 0.000 2.226 76 I HA -0.262 3.931 4.170 0.038 0.000 0.245 76 I C 2.483 178.586 176.117 -0.024 0.000 1.100 76 I CA 1.270 62.557 61.300 -0.021 0.000 1.374 76 I CB -1.061 36.926 38.000 -0.022 0.000 1.057 76 I HN 0.269 nan 8.210 nan 0.000 0.413 77 I N 1.189 121.738 120.570 -0.036 0.000 2.208 77 I HA -0.221 3.972 4.170 0.038 0.000 0.245 77 I C 2.675 178.780 176.117 -0.021 0.000 1.097 77 I CA 1.691 62.972 61.300 -0.032 0.000 1.363 77 I CB -0.896 37.077 38.000 -0.045 0.000 1.051 77 I HN 0.250 nan 8.210 nan 0.000 0.413 78 G N -0.021 108.766 108.800 -0.022 0.000 2.448 78 G HA2 -0.270 3.713 3.960 0.038 0.000 0.219 78 G HA3 -0.270 3.713 3.960 0.038 0.000 0.219 78 G C 1.227 176.121 174.900 -0.010 0.000 1.127 78 G CA 0.923 46.014 45.100 -0.015 0.000 0.766 78 G HN 0.304 nan 8.290 nan 0.000 0.552 79 D N 0.255 120.649 120.400 -0.011 0.000 2.091 79 D HA -0.003 4.660 4.640 0.038 0.000 0.199 79 D C 2.606 178.903 176.300 -0.005 0.000 0.980 79 D CA 0.453 54.448 54.000 -0.007 0.000 0.831 79 D CB -0.170 40.626 40.800 -0.007 0.000 0.987 79 D HN 0.243 nan 8.370 nan 0.000 0.460 80 L N -0.153 121.066 121.223 -0.006 0.000 2.191 80 L HA -0.113 4.250 4.340 0.038 0.000 0.212 80 L C 2.276 179.147 176.870 0.001 0.000 1.103 80 L CA 0.691 55.529 54.840 -0.002 0.000 0.769 80 L CB -0.160 41.897 42.059 -0.004 0.000 0.908 80 L HN 0.002 nan 8.230 nan 0.000 0.438 81 S N -0.930 114.770 115.700 -0.000 0.000 2.421 81 S HA 0.010 4.503 4.470 0.038 0.000 0.224 81 S C 1.654 176.255 174.600 0.001 0.000 1.035 81 S CA 0.574 58.776 58.200 0.002 0.000 0.953 81 S CB 0.062 63.262 63.200 0.000 0.000 0.810 81 S HN 0.457 nan 8.310 nan 0.000 0.497 82 N N 0.343 119.042 118.700 -0.001 0.000 2.508 82 N HA 0.161 4.924 4.740 0.038 0.000 0.186 82 N C 1.823 177.332 175.510 -0.001 0.000 1.034 82 N CA 0.314 53.364 53.050 -0.001 0.000 0.885 82 N CB 0.026 38.511 38.487 -0.003 0.000 1.135 82 N HN 0.065 nan 8.380 nan 0.000 0.435 83 R N 1.793 122.292 120.500 -0.002 0.000 2.065 83 R HA -0.001 4.362 4.340 0.038 0.000 0.224 83 R C 1.875 178.175 176.300 0.000 0.000 1.161 83 R CA 1.586 57.686 56.100 -0.001 0.000 0.923 83 R CB -0.517 29.782 30.300 -0.002 0.000 0.822 83 R HN 0.015 nan 8.270 nan 0.000 0.437 84 E N 0.558 120.758 120.200 0.000 0.000 2.047 84 E HA -0.040 4.333 4.350 0.038 0.000 0.191 84 E C -0.044 176.558 176.600 0.003 0.000 0.987 84 E CA 1.307 57.708 56.400 0.002 0.000 0.799 84 E CB 0.151 29.852 29.700 0.002 0.000 0.752 84 E HN 0.274 nan 8.360 nan 0.000 0.449 85 K N -1.391 119.011 120.400 0.004 0.000 3.299 85 K HA -0.140 4.203 4.320 0.038 0.000 0.284 85 K C 0.538 177.143 176.600 0.009 0.000 1.235 85 K CA 0.523 56.813 56.287 0.006 0.000 0.833 85 K CB -2.114 30.389 32.500 0.005 0.000 1.330 85 K HN 0.219 nan 8.250 nan 0.000 0.510 86 V N -2.832 117.089 119.914 0.011 0.000 3.621 86 V HA 0.210 4.353 4.120 0.038 0.000 0.263 86 V C 0.687 176.795 176.094 0.025 0.000 1.272 86 V CA 0.010 62.320 62.300 0.016 0.000 1.080 86 V CB 0.239 32.069 31.823 0.013 0.000 0.816 86 V HN 0.211 nan 8.190 nan 0.000 0.451 87 L N 1.577 122.813 121.223 0.023 0.000 2.433 87 L HA 0.402 4.765 4.340 0.038 0.000 0.275 87 L C 0.932 177.826 176.870 0.040 0.000 1.128 87 L CA 0.634 55.494 54.840 0.034 0.000 0.875 87 L CB 0.447 42.520 42.059 0.024 0.000 1.171 87 L HN 0.175 nan 8.230 nan 0.000 0.463 88 I N 3.479 124.087 120.570 0.063 0.000 2.494 88 I HA 0.239 4.432 4.170 0.038 0.000 0.250 88 I C 1.208 177.351 176.117 0.044 0.000 1.112 88 I CA 0.796 62.126 61.300 0.050 0.000 1.438 88 I CB -0.191 37.846 38.000 0.061 0.000 1.111 88 I HN 0.761 nan 8.210 nan 0.000 0.431 89 G N -0.117 108.735 108.800 0.086 0.000 2.342 89 G HA2 0.560 4.543 3.960 0.038 0.000 0.297 89 G HA3 0.560 4.543 3.960 0.038 0.000 0.297 89 G C -1.635 173.366 174.900 0.170 0.000 1.313 89 G CA -0.708 44.437 45.100 0.074 0.000 0.830 89 G HN -0.035 nan 8.290 nan 0.000 0.506 90 L N -0.802 120.509 121.223 0.146 0.000 2.322 90 L HA 0.872 5.235 4.340 0.038 0.000 0.252 90 L C -1.317 175.678 176.870 0.209 0.000 1.055 90 L CA -1.007 53.953 54.840 0.199 0.000 0.849 90 L CB 2.570 44.684 42.059 0.092 0.000 1.446 90 L HN 0.550 nan 8.230 nan 0.000 0.416 91 D N 0.586 121.118 120.400 0.220 0.000 2.859 91 D HA 0.594 5.257 4.640 0.038 0.000 0.223 91 D C -1.974 174.416 176.300 0.149 0.000 1.218 91 D CA -0.271 53.844 54.000 0.192 0.000 0.850 91 D CB 2.674 43.640 40.800 0.277 0.000 1.656 91 D HN 0.325 nan 8.370 nan 0.000 0.484 92 L N 3.755 125.063 121.223 0.141 0.000 2.376 92 L HA 0.612 4.975 4.340 0.038 0.000 0.275 92 L C -1.722 175.266 176.870 0.197 0.000 0.987 92 L CA -0.370 54.576 54.840 0.176 0.000 0.828 92 L CB 1.236 43.392 42.059 0.163 0.000 1.249 92 L HN 0.423 nan 8.230 nan 0.000 0.409 93 L N 4.928 126.280 121.223 0.215 0.000 2.342 93 L HA 0.513 4.876 4.340 0.038 0.000 0.271 93 L C -1.448 175.535 176.870 0.188 0.000 1.008 93 L CA -0.799 54.142 54.840 0.168 0.000 0.818 93 L CB 1.828 43.950 42.059 0.104 0.000 1.296 93 L HN 0.526 nan 8.230 nan 0.000 0.427 94 Y N 2.363 122.605 120.300 -0.096 0.000 2.426 94 Y HA 0.528 5.095 4.550 0.030 0.000 0.325 94 Y C -0.736 175.033 175.900 -0.218 0.000 0.989 94 Y CA -0.647 57.249 58.100 -0.339 0.000 1.284 94 Y CB 0.884 39.026 38.460 -0.531 0.000 1.104 94 Y HN 0.757 nan 8.280 nan 0.000 0.481 95 E N 1.616 121.544 120.200 -0.453 0.000 2.402 95 E HA 0.258 4.631 4.350 0.038 0.000 0.270 95 E C -1.542 174.873 176.600 -0.308 0.000 1.131 95 E CA -1.299 54.874 56.400 -0.377 0.000 0.884 95 E CB 1.266 30.859 29.700 -0.179 0.000 1.564 95 E HN 0.370 nan 8.360 nan 0.000 0.456 96 E N 1.687 121.757 120.200 -0.217 0.000 2.290 96 E HA 0.141 4.514 4.350 0.038 0.000 0.277 96 E C 0.109 176.649 176.600 -0.100 0.000 1.035 96 E CA -0.443 55.865 56.400 -0.152 0.000 0.873 96 E CB 0.577 30.205 29.700 -0.120 0.000 1.029 96 E HN 0.305 nan 8.360 nan 0.000 0.419 97 I N 1.359 121.882 120.570 -0.078 0.000 2.845 97 I HA 0.051 4.244 4.170 0.038 0.000 0.290 97 I C 0.607 176.704 176.117 -0.035 0.000 1.202 97 I CA 0.400 61.672 61.300 -0.046 0.000 1.406 97 I CB -0.432 37.549 38.000 -0.031 0.000 1.383 97 I HN 0.485 nan 8.210 nan 0.000 0.549 98 G N 5.162 113.946 108.800 -0.027 0.000 3.818 98 G HA2 0.287 4.270 3.960 0.038 0.000 0.338 98 G HA3 0.287 4.270 3.960 0.038 0.000 0.338 98 G C -0.205 174.688 174.900 -0.011 0.000 1.318 98 G CA -0.114 44.975 45.100 -0.019 0.000 1.242 98 G HN 0.873 nan 8.290 nan 0.000 0.493 99 D N 0.040 120.434 120.400 -0.010 0.000 4.147 99 D HA -0.134 4.529 4.640 0.038 0.000 0.239 99 D C -0.295 176.003 176.300 -0.002 0.000 1.075 99 D CA 0.259 54.256 54.000 -0.005 0.000 1.089 99 D CB -0.114 40.684 40.800 -0.003 0.000 0.799 99 D HN 0.367 nan 8.370 nan 0.000 0.371 100 Q N 1.440 121.239 119.800 -0.001 0.000 2.509 100 Q HA 0.716 5.079 4.340 0.038 0.000 0.236 100 Q C -0.712 175.291 176.000 0.006 0.000 1.073 100 Q CA -0.189 55.616 55.803 0.004 0.000 0.867 100 Q CB 0.790 29.531 28.738 0.005 0.000 1.181 100 Q HN 0.480 nan 8.270 nan 0.000 0.526 101 A N 0.000 122.823 122.820 0.005 0.000 2.254 101 A HA 0.000 4.343 4.320 0.038 0.000 0.244 101 A CA 0.000 52.040 52.037 0.005 0.000 0.836 101 A CB 0.000 19.001 19.000 0.002 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486