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 2b9n_1_S DATA FIRST_RESID 9 DATA SEQUENCE PMRRRREART DYHQRLRLLK SGKPRLVARK SNKHVRAQLV TXXPNGDDTL DATA SEQUENCE ASAHSSDLAE YGWEXPTGXX XSAYLTGLLA GLRAQEAGVE EAVLDIGLNS DATA SEQUENCE PTPXXKVFAI QEGAIDAGLD I 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.298 177.300 -0.004 0.000 1.155 9 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 9 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 10 M N 1.949 121.547 119.600 -0.004 0.000 2.180 10 M HA 0.267 4.747 4.480 0.000 0.000 0.358 10 M C 2.018 178.308 176.300 -0.017 0.000 1.233 10 M CA -0.310 54.986 55.300 -0.008 0.000 1.114 10 M CB 1.026 33.625 32.600 -0.003 0.000 1.594 10 M HN 0.475 nan 8.290 nan 0.000 0.467 11 R N 3.208 123.691 120.500 -0.028 0.000 2.489 11 R HA -0.310 4.030 4.340 0.000 0.000 0.239 11 R C 0.228 176.501 176.300 -0.044 0.000 0.966 11 R CA 2.553 58.628 56.100 -0.042 0.000 0.898 11 R CB -1.232 29.030 30.300 -0.063 0.000 0.879 11 R HN 0.737 nan 8.270 nan 0.000 0.461 12 R N 0.870 121.342 120.500 -0.046 0.000 2.568 12 R HA 0.215 4.555 4.340 0.000 0.000 0.288 12 R C 1.151 177.491 176.300 0.067 0.000 1.077 12 R CA 0.222 56.326 56.100 0.005 0.000 1.102 12 R CB 0.285 30.567 30.300 -0.029 0.000 1.278 12 R HN 0.336 nan 8.270 nan 0.000 0.560 13 R N 1.223 121.736 120.500 0.022 0.000 2.544 13 R HA 0.117 4.457 4.340 0.000 0.000 0.426 13 R C 0.954 177.257 176.300 0.006 0.000 0.943 13 R CA -0.030 56.078 56.100 0.014 0.000 1.162 13 R CB 0.469 30.771 30.300 0.003 0.000 1.588 13 R HN 0.052 nan 8.270 nan 0.000 0.563 14 R N -0.599 119.905 120.500 0.006 0.000 2.635 14 R HA 0.148 4.488 4.340 0.000 0.000 0.241 14 R C 0.594 176.896 176.300 0.004 0.000 0.941 14 R CA 0.194 56.295 56.100 0.002 0.000 1.014 14 R CB 0.027 30.326 30.300 -0.002 0.000 1.517 14 R HN 0.228 nan 8.270 nan 0.000 0.594 15 E N 1.718 121.922 120.200 0.007 0.000 2.179 15 E HA 0.361 4.711 4.350 0.000 0.000 0.236 15 E C -0.448 176.160 176.600 0.013 0.000 0.843 15 E CA 0.983 57.387 56.400 0.008 0.000 1.245 15 E CB 0.218 29.923 29.700 0.008 0.000 1.113 15 E HN 0.372 nan 8.360 nan 0.000 0.548 16 A N -1.235 121.599 122.820 0.023 0.000 2.593 16 A HA 0.302 4.622 4.320 0.000 0.000 0.445 16 A C 0.171 177.771 177.584 0.027 0.000 0.678 16 A CA 0.311 52.361 52.037 0.022 0.000 0.490 16 A CB -0.031 18.976 19.000 0.012 0.000 2.267 16 A HN 0.520 nan 8.150 nan 0.000 0.428 17 R N -0.950 119.564 120.500 0.023 0.000 1.547 17 R HA -0.139 4.201 4.340 0.000 0.000 0.110 17 R C 0.914 177.232 176.300 0.030 0.000 0.906 17 R CA 3.559 59.671 56.100 0.021 0.000 1.919 17 R CB -2.426 27.885 30.300 0.019 0.000 0.568 17 R HN 2.587 nan 8.270 nan 0.000 0.690 18 T N -0.164 114.426 114.554 0.059 0.000 2.732 18 T HA 0.261 4.611 4.350 0.000 0.000 0.365 18 T C 0.251 174.985 174.700 0.056 0.000 1.077 18 T CA 1.675 63.830 62.100 0.091 0.000 1.044 18 T CB 0.059 69.037 68.868 0.183 0.000 1.220 18 T HN 0.492 nan 8.240 nan 0.000 0.517 19 D N -2.196 118.235 120.400 0.052 0.000 2.520 19 D HA 0.085 4.725 4.640 0.000 0.000 0.386 19 D C 0.935 177.114 176.300 -0.202 0.000 1.267 19 D CA 0.341 54.278 54.000 -0.105 0.000 0.958 19 D CB -0.647 40.117 40.800 -0.061 0.000 1.462 19 D HN 0.654 nan 8.370 nan 0.000 0.438 20 Y N 0.698 121.030 120.300 0.052 0.000 2.666 20 Y HA -0.453 4.097 4.550 0.000 0.000 0.248 20 Y C 1.725 177.706 175.900 0.135 0.000 1.420 20 Y CA 2.334 60.481 58.100 0.078 0.000 0.968 20 Y CB -1.416 37.094 38.460 0.082 0.000 0.760 20 Y HN 0.309 nan 8.280 nan 0.000 0.553 21 H N 0.759 119.350 119.070 -0.799 0.000 2.421 21 H HA -0.135 4.421 4.556 0.000 0.000 0.298 21 H C 1.706 176.910 175.328 -0.205 0.000 1.087 21 H CA 1.157 56.935 56.048 -0.451 0.000 1.330 21 H CB 0.117 29.520 29.762 -0.598 0.000 1.388 21 H HN 0.650 nan 8.280 nan 0.000 0.526 22 Q N 0.677 120.424 119.800 -0.089 0.000 2.515 22 Q HA -0.053 4.287 4.340 0.000 0.000 0.212 22 Q C 1.792 177.773 176.000 -0.033 0.000 0.970 22 Q CA 0.573 56.342 55.803 -0.056 0.000 0.941 22 Q CB -0.277 28.430 28.738 -0.052 0.000 0.998 22 Q HN 0.345 nan 8.270 nan 0.000 0.518 23 R N 0.472 120.965 120.500 -0.011 0.000 2.074 23 R HA 0.182 4.522 4.340 0.000 0.000 0.218 23 R C 1.775 178.070 176.300 -0.008 0.000 1.137 23 R CA 0.349 56.456 56.100 0.011 0.000 0.998 23 R CB -0.047 30.291 30.300 0.062 0.000 0.895 23 R HN 0.321 nan 8.270 nan 0.000 0.442 24 L N 1.257 122.466 121.223 -0.022 0.000 2.263 24 L HA -0.182 4.158 4.340 0.000 0.000 0.216 24 L C 2.704 179.520 176.870 -0.091 0.000 1.111 24 L CA 1.338 56.133 54.840 -0.076 0.000 0.773 24 L CB -0.722 41.222 42.059 -0.191 0.000 0.906 24 L HN 0.310 nan 8.230 nan 0.000 0.439 25 R N 1.453 121.903 120.500 -0.083 0.000 2.112 25 R HA -0.213 4.127 4.340 0.000 0.000 0.242 25 R C 2.211 178.486 176.300 -0.043 0.000 1.137 25 R CA 1.899 57.962 56.100 -0.063 0.000 0.944 25 R CB -0.372 29.899 30.300 -0.048 0.000 0.857 25 R HN 0.340 nan 8.270 nan 0.000 0.435 26 L N 1.293 122.497 121.223 -0.031 0.000 2.313 26 L HA -0.094 4.246 4.340 0.000 0.000 0.214 26 L C 2.490 179.348 176.870 -0.020 0.000 1.119 26 L CA 0.037 54.864 54.840 -0.021 0.000 0.809 26 L CB -0.489 41.561 42.059 -0.015 0.000 0.933 26 L HN 0.371 nan 8.230 nan 0.000 0.449 27 L N 0.914 122.123 121.223 -0.024 0.000 1.976 27 L HA -0.350 3.990 4.340 0.000 0.000 0.223 27 L C 2.399 179.257 176.870 -0.021 0.000 1.081 27 L CA 2.166 56.994 54.840 -0.020 0.000 0.784 27 L CB -0.952 41.090 42.059 -0.028 0.000 0.896 27 L HN 0.359 nan 8.230 nan 0.000 0.438 28 K N -0.661 119.721 120.400 -0.029 0.000 2.067 28 K HA -0.252 4.069 4.320 0.000 0.000 0.226 28 K C 1.024 177.615 176.600 -0.015 0.000 1.046 28 K CA 2.283 58.556 56.287 -0.024 0.000 0.967 28 K CB -0.139 32.346 32.500 -0.026 0.000 0.749 28 K HN 0.593 nan 8.250 nan 0.000 0.456 29 S N -5.325 110.367 115.700 -0.013 0.000 2.655 29 S HA 0.445 4.915 4.470 0.000 0.000 0.273 29 S C -0.203 174.393 174.600 -0.007 0.000 1.177 29 S CA 0.378 58.573 58.200 -0.008 0.000 0.918 29 S CB 0.945 64.141 63.200 -0.007 0.000 1.217 29 S HN 0.652 nan 8.310 nan 0.000 0.492 30 G N 0.482 109.280 108.800 -0.004 0.000 2.391 30 G HA2 -0.014 3.946 3.960 0.000 0.000 0.204 30 G HA3 -0.014 3.946 3.960 0.000 0.000 0.204 30 G C 0.131 175.030 174.900 -0.001 0.000 1.012 30 G CA 0.752 45.850 45.100 -0.003 0.000 0.651 30 G HN 0.962 nan 8.290 nan 0.000 0.494 31 K N -1.032 119.367 120.400 -0.001 0.000 6.143 31 K HA 0.160 4.480 4.320 0.000 0.000 0.820 31 K C -2.966 173.635 176.600 0.001 0.000 0.883 31 K CA -0.391 55.897 56.287 0.001 0.000 1.096 31 K CB -0.273 32.228 32.500 0.002 0.000 2.119 31 K HN 0.143 nan 8.250 nan 0.000 1.075 32 P HA 0.016 nan 4.420 nan 0.000 0.266 32 P C -0.643 176.659 177.300 0.002 0.000 1.195 32 P CA 0.279 63.381 63.100 0.004 0.000 0.768 32 P CB 0.359 32.063 31.700 0.006 0.000 0.838 33 R N 2.949 123.451 120.500 0.003 0.000 4.739 33 R HA 0.008 4.348 4.340 0.000 0.000 0.203 33 R C 0.740 177.039 176.300 -0.002 0.000 2.125 33 R CA -0.344 55.757 56.100 0.001 0.000 1.743 33 R CB -1.479 28.824 30.300 0.005 0.000 1.271 33 R HN 0.465 nan 8.270 nan 0.000 0.746 34 L N -1.077 120.144 121.223 -0.004 0.000 7.936 34 L HA -0.119 4.221 4.340 0.000 0.000 0.278 34 L C -0.138 176.721 176.870 -0.018 0.000 1.767 34 L CA 0.257 55.091 54.840 -0.010 0.000 0.466 34 L CB -1.613 40.440 42.059 -0.010 0.000 1.389 34 L HN -0.171 nan 8.230 nan 0.000 0.215 35 V N 0.640 120.546 119.914 -0.013 0.000 2.557 35 V HA 0.331 4.451 4.120 0.000 0.000 0.301 35 V C 1.279 177.355 176.094 -0.030 0.000 1.026 35 V CA 0.317 62.607 62.300 -0.016 0.000 1.137 35 V CB -0.271 31.551 31.823 -0.002 0.000 0.917 35 V HN 0.756 nan 8.190 nan 0.000 0.484 36 A N 6.903 129.701 122.820 -0.038 0.000 2.394 36 A HA 0.582 4.902 4.320 0.000 0.000 0.333 36 A C 0.191 177.752 177.584 -0.038 0.000 1.397 36 A CA -0.822 51.184 52.037 -0.052 0.000 0.884 36 A CB 0.137 19.100 19.000 -0.061 0.000 1.147 36 A HN 0.697 nan 8.150 nan 0.000 0.505 37 R N 2.201 122.684 120.500 -0.028 0.000 2.347 37 R HA 0.268 4.608 4.340 0.000 0.000 0.304 37 R C 0.062 176.369 176.300 0.012 0.000 1.072 37 R CA 0.064 56.163 56.100 -0.002 0.000 0.980 37 R CB 0.580 30.889 30.300 0.016 0.000 0.986 37 R HN 0.859 nan 8.270 nan 0.000 0.448 38 K N -0.161 120.249 120.400 0.017 0.000 2.238 38 K HA 0.594 4.915 4.320 0.000 0.000 0.239 38 K C -0.418 176.210 176.600 0.047 0.000 0.987 38 K CA -0.919 55.386 56.287 0.030 0.000 0.857 38 K CB 1.500 33.996 32.500 -0.006 0.000 1.154 38 K HN 0.312 nan 8.250 nan 0.000 0.439 39 S N 0.790 116.514 115.700 0.040 0.000 2.586 39 S HA 0.029 4.499 4.470 0.000 0.000 0.218 39 S C 0.036 174.535 174.600 -0.170 0.000 0.761 39 S CA -0.210 57.976 58.200 -0.022 0.000 0.999 39 S CB -0.522 62.723 63.200 0.074 0.000 1.634 39 S HN 0.999 nan 8.310 nan 0.000 0.482 40 N N 4.045 122.681 118.700 -0.107 0.000 2.217 40 N HA -0.384 4.356 4.740 0.000 0.000 0.149 40 N C 1.252 176.616 175.510 -0.243 0.000 0.269 40 N CA 2.608 55.584 53.050 -0.123 0.000 1.535 40 N CB -0.884 37.544 38.487 -0.099 0.000 1.260 40 N HN 0.320 nan 8.380 nan 0.000 0.415 41 K N 2.065 122.247 120.400 -0.363 0.000 2.606 41 K HA -0.286 4.034 4.320 0.000 0.000 0.197 41 K C -0.135 176.159 176.600 -0.509 0.000 1.006 41 K CA 2.846 58.821 56.287 -0.521 0.000 0.901 41 K CB -1.198 30.828 32.500 -0.791 0.000 0.950 41 K HN 1.039 nan 8.250 nan 0.000 0.526 42 H N -7.034 112.049 119.070 0.021 0.000 2.880 42 H HA 0.400 4.956 4.556 0.000 0.000 0.246 42 H C -1.381 173.955 175.328 0.014 0.000 1.405 42 H CA -0.487 55.577 56.048 0.027 0.000 1.161 42 H CB 0.162 29.947 29.762 0.039 0.000 1.777 42 H HN -0.200 nan 8.280 nan 0.000 0.423 43 V N 0.634 120.679 119.914 0.218 0.000 2.789 43 V HA 0.758 4.878 4.120 0.000 0.000 0.311 43 V C -0.526 175.580 176.094 0.019 0.000 1.073 43 V CA -0.839 61.521 62.300 0.100 0.000 0.921 43 V CB 1.907 33.746 31.823 0.027 0.000 1.009 43 V HN 0.757 nan 8.190 nan 0.000 0.426 44 R N 2.553 123.034 120.500 -0.033 0.000 2.515 44 R HA 0.824 5.164 4.340 0.000 0.000 0.291 44 R C -0.919 175.265 176.300 -0.193 0.000 1.046 44 R CA -0.393 55.600 56.100 -0.179 0.000 0.914 44 R CB 2.265 32.564 30.300 -0.002 0.000 1.191 44 R HN 0.857 nan 8.270 nan 0.000 0.435 45 A N 2.352 124.967 122.820 -0.342 0.000 2.413 45 A HA 0.592 4.912 4.320 0.000 0.000 0.307 45 A C -0.723 176.776 177.584 -0.142 0.000 1.087 45 A CA -0.584 51.348 52.037 -0.175 0.000 0.750 45 A CB 2.009 20.934 19.000 -0.125 0.000 1.296 45 A HN 0.710 nan 8.150 nan 0.000 0.423 46 Q N -0.732 119.049 119.800 -0.031 0.000 3.087 46 Q HA 0.718 5.058 4.340 0.000 0.000 0.202 46 Q C -1.209 174.800 176.000 0.014 0.000 1.163 46 Q CA -0.584 55.234 55.803 0.026 0.000 0.389 46 Q CB 0.902 29.670 28.738 0.051 0.000 5.541 46 Q HN 0.621 nan 8.270 nan 0.000 0.301 47 L N 1.116 122.352 121.223 0.022 0.000 2.318 47 L HA 0.233 4.573 4.340 0.000 0.000 0.263 47 L C -1.152 175.727 176.870 0.015 0.000 1.461 47 L CA -0.424 54.425 54.840 0.015 0.000 0.749 47 L CB 1.255 43.325 42.059 0.018 0.000 0.917 47 L HN 0.177 nan 8.230 nan 0.000 0.531 48 V N 0.766 120.688 119.914 0.014 0.000 2.400 48 V HA 0.169 4.289 4.120 0.000 0.000 0.263 48 V C 0.821 176.921 176.094 0.009 0.000 1.026 48 V CA 0.881 63.189 62.300 0.013 0.000 1.077 48 V CB 0.355 32.186 31.823 0.014 0.000 1.054 48 V HN 0.555 nan 8.190 nan 0.000 0.477 53 N N 1.168 119.869 118.700 0.003 0.000 1.604 53 N HA -0.138 4.602 4.740 0.000 0.000 0.396 53 N C 0.725 176.237 175.510 0.004 0.000 1.139 53 N CA 1.563 54.615 53.050 0.003 0.000 0.747 53 N CB -0.882 37.606 38.487 0.003 0.000 0.960 53 N HN 0.890 nan 8.380 nan 0.000 0.563 54 G N 2.619 111.422 108.800 0.004 0.000 2.029 54 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 54 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 54 G C 0.682 175.585 174.900 0.005 0.000 0.705 54 G CA 0.846 45.949 45.100 0.005 0.000 0.866 54 G HN 1.140 nan 8.290 nan 0.000 0.420 55 D N -0.705 119.699 120.400 0.006 0.000 1.984 55 D HA 0.337 4.977 4.640 0.000 0.000 0.251 55 D C 0.783 177.088 176.300 0.009 0.000 1.191 55 D CA 0.684 54.688 54.000 0.007 0.000 0.951 55 D CB 0.494 41.299 40.800 0.008 0.000 1.290 55 D HN 0.210 nan 8.370 nan 0.000 0.517 56 D N -3.429 116.978 120.400 0.011 0.000 4.751 56 D HA 0.309 4.949 4.640 0.000 0.000 0.300 56 D C -1.209 175.102 176.300 0.018 0.000 1.775 56 D CA 0.904 54.912 54.000 0.013 0.000 0.996 56 D CB 0.447 41.254 40.800 0.011 0.000 1.564 56 D HN 0.796 nan 8.370 nan 0.000 0.681 57 T N -1.411 113.155 114.554 0.021 0.000 2.676 57 T HA 0.495 4.845 4.350 0.000 0.000 0.308 57 T C -1.236 173.483 174.700 0.032 0.000 1.740 57 T CA -0.541 61.577 62.100 0.031 0.000 0.982 57 T CB 0.279 69.173 68.868 0.043 0.000 1.724 57 T HN 0.810 nan 8.240 nan 0.000 0.497 58 L N -0.882 120.368 121.223 0.046 0.000 2.472 58 L HA 0.821 5.161 4.340 0.000 0.000 0.256 58 L C 0.549 177.462 176.870 0.073 0.000 1.560 58 L CA -0.713 54.154 54.840 0.043 0.000 0.805 58 L CB 0.318 42.397 42.059 0.033 0.000 1.017 58 L HN 1.349 nan 8.230 nan 0.000 0.519 59 A N 1.102 123.982 122.820 0.099 0.000 1.797 59 A HA -0.204 4.116 4.320 0.000 0.000 0.241 59 A C 1.710 179.418 177.584 0.207 0.000 1.182 59 A CA 1.279 53.432 52.037 0.193 0.000 0.780 59 A CB -0.958 18.020 19.000 -0.037 0.000 1.092 59 A HN 1.068 nan 8.150 nan 0.000 0.323 60 S N -0.656 115.141 115.700 0.163 0.000 2.402 60 S HA 0.335 4.805 4.470 0.000 0.000 0.229 60 S C 0.886 175.545 174.600 0.100 0.000 1.021 60 S CA 0.896 59.153 58.200 0.095 0.000 0.974 60 S CB -0.164 63.065 63.200 0.048 0.000 0.800 60 S HN 2.289 nan 8.310 nan 0.000 0.484 61 A N 0.277 123.157 122.820 0.099 0.000 2.530 61 A HA 0.711 5.031 4.320 0.000 0.000 0.297 61 A C -1.439 176.073 177.584 -0.119 0.000 1.059 61 A CA -0.778 51.292 52.037 0.055 0.000 0.782 61 A CB 0.747 19.742 19.000 -0.007 0.000 1.301 61 A HN 0.419 nan 8.150 nan 0.000 0.394 62 H N 0.272 119.366 119.070 0.038 0.000 3.012 62 H HA 0.542 5.098 4.556 0.000 0.000 0.367 62 H C 0.962 176.327 175.328 0.061 0.000 1.211 62 H CA 0.155 56.218 56.048 0.025 0.000 1.139 62 H CB 2.239 31.996 29.762 -0.008 0.000 1.838 62 H HN 0.586 nan 8.280 nan 0.000 0.550 63 S N 0.551 116.345 115.700 0.157 0.000 2.447 63 S HA -0.128 4.342 4.470 0.000 0.000 0.233 63 S C 1.938 176.620 174.600 0.137 0.000 1.006 63 S CA 1.811 60.115 58.200 0.173 0.000 0.957 63 S CB 0.061 63.361 63.200 0.167 0.000 0.773 63 S HN 0.529 nan 8.310 nan 0.000 0.507 64 S N 0.360 116.102 115.700 0.070 0.000 2.398 64 S HA 0.003 4.473 4.470 0.000 0.000 0.220 64 S C 1.327 175.923 174.600 -0.007 0.000 1.046 64 S CA 0.916 59.115 58.200 -0.001 0.000 0.953 64 S CB -0.735 62.437 63.200 -0.048 0.000 0.856 64 S HN 0.531 nan 8.310 nan 0.000 0.506 65 D N 1.215 121.627 120.400 0.020 0.000 3.000 65 D HA -0.191 4.449 4.640 0.000 0.000 0.196 65 D C 0.292 176.589 176.300 -0.005 0.000 1.110 65 D CA 1.514 55.517 54.000 0.005 0.000 0.873 65 D CB -0.362 40.481 40.800 0.071 0.000 0.948 65 D HN 0.329 nan 8.370 nan 0.000 0.496 66 L N -0.158 121.076 121.223 0.018 0.000 2.843 66 L HA 0.594 4.934 4.340 0.000 0.000 0.234 66 L C 0.415 177.106 176.870 -0.299 0.000 1.264 66 L CA -0.364 54.431 54.840 -0.076 0.000 1.052 66 L CB 0.128 42.216 42.059 0.049 0.000 1.372 66 L HN 0.177 nan 8.230 nan 0.000 0.466 67 A N 0.686 123.370 122.820 -0.227 0.000 6.596 67 A HA -0.236 4.084 4.320 0.000 0.000 0.279 67 A C 0.928 178.371 177.584 -0.236 0.000 2.046 67 A CA 1.184 53.059 52.037 -0.269 0.000 0.800 67 A CB -0.464 18.306 19.000 -0.383 0.000 1.077 67 A HN 0.653 nan 8.150 nan 0.000 0.403 68 E N -0.735 119.376 120.200 -0.148 0.000 2.501 68 E HA 0.414 4.764 4.350 0.000 0.000 0.200 68 E C -0.166 176.496 176.600 0.103 0.000 1.016 68 E CA 0.229 56.664 56.400 0.059 0.000 0.921 68 E CB 0.008 29.746 29.700 0.064 0.000 1.034 68 E HN 0.575 nan 8.360 nan 0.000 0.468 69 Y N 0.295 120.458 120.300 -0.228 0.000 2.896 69 Y HA -0.352 4.198 4.550 0.000 0.000 0.464 69 Y C 1.363 176.944 175.900 -0.530 0.000 1.198 69 Y CA 1.348 59.161 58.100 -0.479 0.000 2.486 69 Y CB -1.320 36.762 38.460 -0.630 0.000 1.234 69 Y HN 0.168 nan 8.280 nan 0.000 0.634 70 G N -2.364 106.030 108.800 -0.677 0.000 5.602 70 G HA2 0.294 4.254 3.960 0.000 0.000 0.197 70 G HA3 0.294 4.254 3.960 0.000 0.000 0.197 70 G C -0.475 174.423 174.900 -0.003 0.000 0.705 70 G CA -0.099 44.763 45.100 -0.398 0.000 0.662 70 G HN 0.616 nan 8.290 nan 0.000 0.365 71 W N 0.604 121.965 121.300 0.102 0.000 3.127 71 W HA 0.492 5.152 4.660 0.000 0.000 0.344 71 W C 0.803 177.351 176.519 0.048 0.000 1.151 71 W CA -0.827 56.550 57.345 0.054 0.000 1.765 71 W CB 0.716 30.185 29.460 0.015 0.000 1.085 71 W HN 0.183 nan 8.180 nan 0.000 0.596 75 T N -0.160 114.471 114.554 0.128 0.000 5.402 75 T HA -0.035 4.315 4.350 0.000 0.000 0.453 75 T C 1.186 176.092 174.700 0.344 0.000 0.896 75 T CA 1.583 63.820 62.100 0.228 0.000 0.980 75 T CB -1.681 67.330 68.868 0.237 0.000 0.949 75 T HN 1.140 nan 8.240 nan 0.000 0.344 81 A N 1.704 124.540 122.820 0.027 0.000 2.459 81 A HA -0.234 4.086 4.320 0.000 0.000 0.242 81 A C 1.560 179.169 177.584 0.041 0.000 1.846 81 A CA 2.873 54.904 52.037 -0.009 0.000 1.011 81 A CB -2.274 16.679 19.000 -0.078 0.000 0.686 81 A HN 1.234 nan 8.150 nan 0.000 0.510 82 Y N -1.760 118.542 120.300 0.004 0.000 2.692 82 Y HA -0.405 4.146 4.550 0.000 0.000 0.254 82 Y C 1.972 177.866 175.900 -0.010 0.000 1.417 82 Y CA 1.897 59.997 58.100 -0.000 0.000 0.987 82 Y CB -0.660 37.798 38.460 -0.003 0.000 0.777 82 Y HN 0.400 nan 8.280 nan 0.000 0.557 83 L N -1.900 119.403 121.223 0.133 0.000 2.370 83 L HA -0.016 4.324 4.340 0.000 0.000 0.191 83 L C 2.202 179.091 176.870 0.032 0.000 1.203 83 L CA 1.724 56.597 54.840 0.054 0.000 0.825 83 L CB -1.572 40.471 42.059 -0.027 0.000 1.048 83 L HN -0.054 nan 8.230 nan 0.000 0.487 84 T N 0.586 115.141 114.554 0.001 0.000 2.780 84 T HA -0.331 4.019 4.350 0.000 0.000 0.255 84 T C 1.638 176.349 174.700 0.019 0.000 1.065 84 T CA 2.064 64.178 62.100 0.022 0.000 1.155 84 T CB -1.144 67.729 68.868 0.009 0.000 0.837 84 T HN 0.573 nan 8.240 nan 0.000 0.479 85 G N 1.068 109.875 108.800 0.011 0.000 2.733 85 G HA2 -0.012 3.948 3.960 0.000 0.000 0.213 85 G HA3 -0.012 3.948 3.960 0.000 0.000 0.213 85 G C 1.244 176.160 174.900 0.028 0.000 1.351 85 G CA 0.828 45.934 45.100 0.009 0.000 0.853 85 G HN 0.497 nan 8.290 nan 0.000 0.590 86 L N -0.008 121.240 121.223 0.042 0.000 2.306 86 L HA -0.317 4.023 4.340 0.000 0.000 0.249 86 L C 2.819 179.715 176.870 0.044 0.000 1.112 86 L CA 1.650 56.519 54.840 0.049 0.000 0.829 86 L CB -1.234 40.863 42.059 0.063 0.000 0.975 86 L HN 0.178 nan 8.230 nan 0.000 0.429 87 L N -0.941 120.313 121.223 0.051 0.000 2.059 87 L HA -0.403 3.937 4.340 0.000 0.000 0.242 87 L C 2.797 179.696 176.870 0.049 0.000 1.107 87 L CA 2.515 57.389 54.840 0.056 0.000 0.836 87 L CB -2.184 39.919 42.059 0.073 0.000 0.933 87 L HN 0.667 nan 8.230 nan 0.000 0.446 88 A N 0.179 123.028 122.820 0.048 0.000 1.906 88 A HA -0.363 3.957 4.320 0.000 0.000 0.236 88 A C 2.400 180.004 177.584 0.033 0.000 1.793 88 A CA 3.461 55.522 52.037 0.039 0.000 0.813 88 A CB -1.744 17.266 19.000 0.016 0.000 0.841 88 A HN 0.609 nan 8.150 nan 0.000 0.491 89 G N -1.071 107.745 108.800 0.026 0.000 2.596 89 G HA2 -0.286 3.674 3.960 0.000 0.000 0.223 89 G HA3 -0.286 3.674 3.960 0.000 0.000 0.223 89 G C 1.552 176.469 174.900 0.028 0.000 1.120 89 G CA 1.423 46.538 45.100 0.024 0.000 0.752 89 G HN 0.521 nan 8.290 nan 0.000 0.596 90 L N -0.430 120.813 121.223 0.033 0.000 1.976 90 L HA -0.054 4.286 4.340 0.000 0.000 0.209 90 L C 2.953 179.843 176.870 0.032 0.000 1.071 90 L CA 1.636 56.496 54.840 0.033 0.000 0.746 90 L CB -0.464 41.618 42.059 0.039 0.000 0.890 90 L HN 0.255 nan 8.230 nan 0.000 0.432 91 R N 0.206 120.728 120.500 0.038 0.000 2.112 91 R HA -0.252 4.088 4.340 0.000 0.000 0.242 91 R C 2.203 178.522 176.300 0.031 0.000 1.137 91 R CA 1.901 58.023 56.100 0.037 0.000 0.944 91 R CB -0.352 29.976 30.300 0.047 0.000 0.857 91 R HN 0.374 nan 8.270 nan 0.000 0.435 92 A N 1.218 124.056 122.820 0.029 0.000 1.835 92 A HA -0.237 4.083 4.320 0.000 0.000 0.215 92 A C 2.001 179.597 177.584 0.020 0.000 1.199 92 A CA 1.652 53.704 52.037 0.024 0.000 0.615 92 A CB -0.843 18.171 19.000 0.022 0.000 0.838 92 A HN 0.641 nan 8.150 nan 0.000 0.444 93 Q N 0.804 120.616 119.800 0.020 0.000 2.592 93 Q HA -0.175 4.165 4.340 0.000 0.000 0.219 93 Q C 1.106 177.116 176.000 0.016 0.000 0.984 93 Q CA 1.890 57.703 55.803 0.017 0.000 0.911 93 Q CB -0.676 28.072 28.738 0.017 0.000 0.962 93 Q HN 0.845 nan 8.270 nan 0.000 0.532 94 E N 0.498 120.708 120.200 0.018 0.000 2.140 94 E HA 0.083 4.433 4.350 0.000 0.000 0.191 94 E C 1.794 178.402 176.600 0.015 0.000 0.973 94 E CA 1.150 57.560 56.400 0.017 0.000 0.829 94 E CB -0.897 28.814 29.700 0.019 0.000 0.781 94 E HN 0.219 nan 8.360 nan 0.000 0.466 95 A N 0.792 123.621 122.820 0.016 0.000 1.842 95 A HA 0.219 4.539 4.320 0.000 0.000 0.217 95 A C 2.004 179.595 177.584 0.012 0.000 1.206 95 A CA 2.324 54.370 52.037 0.014 0.000 0.630 95 A CB -1.098 17.911 19.000 0.015 0.000 0.839 95 A HN 0.908 nan 8.150 nan 0.000 0.447 96 G N -3.176 105.631 108.800 0.012 0.000 3.584 96 G HA2 0.219 4.179 3.960 0.000 0.000 0.223 96 G HA3 0.219 4.179 3.960 0.000 0.000 0.223 96 G C 0.325 175.230 174.900 0.010 0.000 0.932 96 G CA 0.283 45.389 45.100 0.010 0.000 1.111 96 G HN 0.477 nan 8.290 nan 0.000 0.689 97 V N 0.673 120.593 119.914 0.011 0.000 2.252 97 V HA 0.454 4.574 4.120 0.000 0.000 0.167 97 V C 1.589 177.688 176.094 0.009 0.000 0.936 97 V CA 2.412 64.718 62.300 0.010 0.000 1.256 97 V CB -0.023 31.807 31.823 0.011 0.000 0.759 97 V HN 0.942 nan 8.190 nan 0.000 0.449 98 E N -1.103 119.102 120.200 0.010 0.000 2.496 98 E HA -0.100 4.250 4.350 0.000 0.000 0.243 98 E C -0.706 175.900 176.600 0.009 0.000 1.149 98 E CA -0.218 56.188 56.400 0.009 0.000 2.400 98 E CB -0.713 28.992 29.700 0.008 0.000 2.147 98 E HN 0.395 nan 8.360 nan 0.000 1.034 99 E N 1.837 122.041 120.200 0.007 0.000 2.046 99 E HA 0.693 5.043 4.350 0.000 0.000 0.279 99 E C -0.734 175.869 176.600 0.006 0.000 0.989 99 E CA 0.213 56.617 56.400 0.007 0.000 0.798 99 E CB 1.474 31.177 29.700 0.006 0.000 1.086 99 E HN 0.483 nan 8.360 nan 0.000 0.399 100 A N 2.720 125.544 122.820 0.006 0.000 2.324 100 A HA 0.477 4.797 4.320 0.000 0.000 0.330 100 A C -0.208 177.378 177.584 0.003 0.000 1.165 100 A CA -0.769 51.271 52.037 0.005 0.000 0.813 100 A CB 1.480 20.483 19.000 0.005 0.000 1.197 100 A HN 0.412 nan 8.150 nan 0.000 0.484 101 V N 3.447 123.361 119.914 0.001 0.000 2.649 101 V HA 0.389 4.509 4.120 0.000 0.000 0.292 101 V C -0.147 175.945 176.094 -0.003 0.000 1.055 101 V CA -0.409 61.891 62.300 -0.001 0.000 1.023 101 V CB 0.558 32.380 31.823 -0.002 0.000 0.992 101 V HN 0.732 nan 8.190 nan 0.000 0.480 102 L N 5.119 126.339 121.223 -0.005 0.000 2.472 102 L HA 0.419 4.759 4.340 0.000 0.000 0.260 102 L C 0.301 177.162 176.870 -0.016 0.000 1.209 102 L CA 0.527 55.361 54.840 -0.011 0.000 0.817 102 L CB 0.164 42.217 42.059 -0.010 0.000 1.106 102 L HN 0.730 nan 8.230 nan 0.000 0.479 103 D N 0.687 121.072 120.400 -0.024 0.000 2.346 103 D HA 0.215 4.855 4.640 0.000 0.000 0.255 103 D C 0.548 176.823 176.300 -0.041 0.000 1.276 103 D CA -0.283 53.702 54.000 -0.025 0.000 0.941 103 D CB 0.473 41.263 40.800 -0.018 0.000 1.199 103 D HN 0.436 nan 8.370 nan 0.000 0.537 104 I N 2.259 122.799 120.570 -0.049 0.000 3.387 104 I HA -0.064 4.106 4.170 0.000 0.000 0.298 104 I C 2.249 178.332 176.117 -0.057 0.000 1.311 104 I CA 0.675 61.930 61.300 -0.074 0.000 1.318 104 I CB -0.479 37.472 38.000 -0.083 0.000 1.023 104 I HN 0.583 nan 8.210 nan 0.000 0.540 105 G N 1.865 110.645 108.800 -0.035 0.000 3.389 105 G HA2 -0.353 3.607 3.960 0.000 0.000 0.346 105 G HA3 -0.353 3.607 3.960 0.000 0.000 0.346 105 G C 0.723 175.615 174.900 -0.013 0.000 2.081 105 G CA 1.982 47.071 45.100 -0.017 0.000 2.341 105 G HN 0.482 nan 8.290 nan 0.000 0.897 106 L N -3.348 117.856 121.223 -0.032 0.000 3.029 106 L HA 0.407 4.747 4.340 0.000 0.000 0.229 106 L C 0.729 177.569 176.870 -0.049 0.000 1.325 106 L CA -0.862 53.962 54.840 -0.027 0.000 1.464 106 L CB -0.615 41.433 42.059 -0.018 0.000 1.664 106 L HN 0.096 nan 8.230 nan 0.000 0.483 107 N N 1.386 120.059 118.700 -0.046 0.000 1.994 107 N HA -0.167 4.573 4.740 0.000 0.000 0.257 107 N C -0.279 175.175 175.510 -0.092 0.000 1.259 107 N CA 0.935 53.950 53.050 -0.059 0.000 0.860 107 N CB 0.099 38.550 38.487 -0.060 0.000 1.021 107 N HN 0.655 nan 8.380 nan 0.000 0.492 108 S N 0.465 116.108 115.700 -0.095 0.000 2.528 108 S HA 0.310 4.780 4.470 0.000 0.000 0.277 108 S C -2.255 172.176 174.600 -0.282 0.000 1.297 108 S CA -1.160 56.962 58.200 -0.130 0.000 1.052 108 S CB 1.277 64.440 63.200 -0.062 0.000 0.917 108 S HN 0.373 nan 8.310 nan 0.000 0.492 109 P HA -0.099 nan 4.420 nan 0.000 0.072 109 P C 0.649 176.982 177.300 -1.611 0.000 0.796 109 P CA 0.764 63.244 63.100 -1.033 0.000 0.956 109 P CB -1.290 29.754 31.700 -1.093 0.000 1.695 110 T N 0.840 115.032 114.554 -0.604 0.000 2.701 110 T HA -0.016 4.334 4.350 0.000 0.000 0.354 110 T C -1.888 172.806 174.700 -0.011 0.000 1.085 110 T CA -0.859 61.119 62.100 -0.204 0.000 1.094 110 T CB -0.176 68.638 68.868 -0.091 0.000 1.010 110 T HN 0.008 nan 8.240 nan 0.000 0.548 115 V N 2.301 122.145 119.914 -0.118 0.000 2.372 115 V HA -0.444 3.676 4.120 0.000 0.000 0.230 115 V C 1.903 177.917 176.094 -0.134 0.000 0.964 115 V CA 2.876 65.060 62.300 -0.193 0.000 1.096 115 V CB -1.114 30.481 31.823 -0.381 0.000 0.805 115 V HN 0.567 nan 8.190 nan 0.000 0.522 116 F N 0.485 120.392 119.950 -0.071 0.000 2.065 116 F HA -0.395 4.132 4.527 0.000 0.000 0.286 116 F C 2.316 178.028 175.800 -0.147 0.000 1.072 116 F CA 2.091 60.038 58.000 -0.090 0.000 1.288 116 F CB -1.120 37.831 39.000 -0.080 0.000 0.963 116 F HN 0.427 nan 8.300 nan 0.000 0.496 117 A N 0.756 123.575 122.820 -0.001 0.000 2.240 117 A HA -0.279 4.041 4.320 0.000 0.000 0.199 117 A C 2.040 179.529 177.584 -0.159 0.000 1.172 117 A CA 1.795 53.709 52.037 -0.205 0.000 0.807 117 A CB -1.388 17.507 19.000 -0.175 0.000 0.830 117 A HN 0.514 nan 8.150 nan 0.000 0.527 118 I N -0.792 119.715 120.570 -0.105 0.000 2.504 118 I HA -0.533 3.637 4.170 0.000 0.000 0.230 118 I C 2.484 178.570 176.117 -0.053 0.000 0.933 118 I CA 2.918 64.177 61.300 -0.068 0.000 1.236 118 I CB -0.700 37.264 38.000 -0.061 0.000 0.947 118 I HN 0.685 nan 8.210 nan 0.000 0.390 119 Q N 0.002 119.777 119.800 -0.042 0.000 1.992 119 Q HA -0.390 3.950 4.340 0.000 0.000 0.216 119 Q C 1.843 177.838 176.000 -0.008 0.000 1.047 119 Q CA 2.967 58.765 55.803 -0.009 0.000 0.899 119 Q CB -0.450 28.313 28.738 0.041 0.000 1.021 119 Q HN 0.655 nan 8.270 nan 0.000 0.421 120 E N -0.172 120.014 120.200 -0.025 0.000 2.170 120 E HA -0.309 4.041 4.350 0.000 0.000 0.229 120 E C 1.696 178.303 176.600 0.011 0.000 1.074 120 E CA 1.621 58.009 56.400 -0.020 0.000 0.930 120 E CB -1.182 28.452 29.700 -0.110 0.000 0.806 120 E HN 0.574 nan 8.360 nan 0.000 0.478 121 G N 0.852 109.652 108.800 0.000 0.000 2.875 121 G HA2 -0.374 3.586 3.960 0.000 0.000 0.227 121 G HA3 -0.374 3.586 3.960 0.000 0.000 0.227 121 G C 1.537 176.452 174.900 0.025 0.000 1.259 121 G CA 2.664 47.779 45.100 0.025 0.000 0.780 121 G HN 0.557 nan 8.290 nan 0.000 0.685 122 A N 0.726 123.553 122.820 0.012 0.000 1.941 122 A HA -0.259 4.061 4.320 0.000 0.000 0.220 122 A C 2.351 179.948 177.584 0.020 0.000 1.407 122 A CA 2.579 54.624 52.037 0.013 0.000 0.766 122 A CB -1.007 17.997 19.000 0.006 0.000 0.838 122 A HN 0.646 nan 8.150 nan 0.000 0.482 123 I N -0.377 120.206 120.570 0.021 0.000 2.720 123 I HA -0.443 3.727 4.170 0.000 0.000 0.208 123 I C 2.169 178.303 176.117 0.030 0.000 0.908 123 I CA 2.280 63.594 61.300 0.024 0.000 1.222 123 I CB -1.135 36.881 38.000 0.027 0.000 0.933 123 I HN 0.461 nan 8.210 nan 0.000 0.360 124 D N 1.060 121.484 120.400 0.040 0.000 2.218 124 D HA -0.238 4.402 4.640 0.000 0.000 0.194 124 D C 1.975 178.298 176.300 0.038 0.000 1.007 124 D CA 1.737 55.764 54.000 0.046 0.000 0.879 124 D CB -0.463 40.380 40.800 0.072 0.000 0.918 124 D HN 0.541 nan 8.370 nan 0.000 0.449 125 A N -0.308 122.534 122.820 0.036 0.000 2.234 125 A HA 0.150 4.470 4.320 0.000 0.000 0.216 125 A C 2.118 179.717 177.584 0.026 0.000 1.167 125 A CA 1.826 53.882 52.037 0.031 0.000 0.698 125 A CB -0.789 18.227 19.000 0.027 0.000 0.779 125 A HN 0.393 nan 8.150 nan 0.000 0.475 126 G N -1.525 107.289 108.800 0.024 0.000 2.220 126 G HA2 -0.289 3.671 3.960 0.000 0.000 0.269 126 G HA3 -0.289 3.671 3.960 0.000 0.000 0.269 126 G C 0.427 175.337 174.900 0.017 0.000 0.977 126 G CA 0.409 45.521 45.100 0.020 0.000 0.634 126 G HN 1.035 nan 8.290 nan 0.000 0.539 127 L N 2.217 123.450 121.223 0.017 0.000 2.384 127 L HA 0.281 4.621 4.340 0.000 0.000 0.258 127 L C 0.032 176.909 176.870 0.013 0.000 1.266 127 L CA -0.745 54.104 54.840 0.014 0.000 1.162 127 L CB -0.475 41.593 42.059 0.014 0.000 1.375 127 L HN 0.093 nan 8.230 nan 0.000 0.420 128 D N 2.934 123.341 120.400 0.012 0.000 3.040 128 D HA -0.119 4.521 4.640 0.000 0.000 0.193 128 D C 0.111 176.417 176.300 0.011 0.000 1.073 128 D CA 1.130 55.136 54.000 0.011 0.000 0.751 128 D CB 0.647 41.453 40.800 0.010 0.000 1.148 128 D HN 0.292 nan 8.370 nan 0.000 0.510 129 I N 0.000 120.577 120.570 0.012 0.000 2.984 129 I HA 0.000 4.170 4.170 0.000 0.000 0.288 129 I CA 0.000 61.307 61.300 0.012 0.000 1.566 129 I CB 0.000 38.007 38.000 0.011 0.000 1.214 129 I HN 0.000 nan 8.210 nan 0.000 0.494