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 2pcy_1_A DATA FIRST_RESID 1 DATA SEQUENCE IDVLLGADDG SLAFVPSEFS ISPGEKIVFK NNAGFPHNIV FDEDSIPSGV DATA SEQUENCE DASKISMSEE DLLNAKGETF EVALSNKGEY SFYCSPHQGA GMVGKVTVN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 175.927 176.117 -0.317 0.000 1.063 1 I CA 0.000 61.148 61.300 -0.254 0.000 1.566 1 I CB 0.000 37.803 38.000 -0.328 0.000 1.214 2 D N 6.526 126.763 120.400 -0.273 0.000 2.175 2 D HA 0.578 5.219 4.640 0.000 0.000 0.248 2 D C -0.785 175.341 176.300 -0.291 0.000 1.047 2 D CA -0.110 53.741 54.000 -0.249 0.000 0.883 2 D CB 2.629 43.346 40.800 -0.138 0.000 1.180 2 D HN 0.188 nan 8.370 nan 0.000 0.438 3 V N 2.565 122.322 119.914 -0.262 0.000 2.483 3 V HA 0.290 4.410 4.120 0.000 0.000 0.297 3 V C 0.065 176.218 176.094 0.099 0.000 1.027 3 V CA -0.834 61.394 62.300 -0.120 0.000 0.855 3 V CB 1.591 33.284 31.823 -0.216 0.000 0.995 3 V HN 0.335 nan 8.190 nan 0.000 0.424 4 L N 5.317 126.612 121.223 0.120 0.000 2.371 4 L HA 0.477 4.817 4.340 0.000 0.000 0.272 4 L C -0.312 176.652 176.870 0.157 0.000 1.124 4 L CA -0.374 54.545 54.840 0.133 0.000 0.816 4 L CB 0.630 42.740 42.059 0.086 0.000 1.129 4 L HN 0.442 nan 8.230 nan 0.000 0.448 5 L N 3.519 124.800 121.223 0.097 0.000 2.282 5 L HA 0.608 4.948 4.340 0.000 0.000 0.287 5 L C 0.578 177.373 176.870 -0.126 0.000 1.075 5 L CA -0.369 54.370 54.840 -0.169 0.000 0.839 5 L CB 0.220 42.199 42.059 -0.134 0.000 1.219 5 L HN 0.880 nan 8.230 nan 0.000 0.434 6 G N 2.120 110.796 108.800 -0.206 0.000 3.055 6 G HA2 0.141 4.101 3.960 0.000 0.000 0.686 6 G HA3 0.141 4.101 3.960 0.000 0.000 0.686 6 G C -0.434 174.472 174.900 0.011 0.000 1.087 6 G CA -0.490 44.592 45.100 -0.031 0.000 0.779 6 G HN 0.855 nan 8.290 nan 0.000 0.599 7 A N 1.447 124.267 122.820 -0.000 0.000 2.287 7 A HA 0.697 5.017 4.320 0.000 0.000 0.273 7 A C 1.230 178.826 177.584 0.020 0.000 1.091 7 A CA 0.512 52.560 52.037 0.018 0.000 0.817 7 A CB 0.451 19.460 19.000 0.014 0.000 1.069 7 A HN 0.729 nan 8.150 nan 0.000 0.492 8 D N -0.008 120.406 120.400 0.024 0.000 2.350 8 D HA -0.086 4.554 4.640 0.000 0.000 0.216 8 D C 0.637 176.943 176.300 0.009 0.000 0.968 8 D CA 1.511 55.525 54.000 0.023 0.000 0.894 8 D CB 0.057 40.871 40.800 0.024 0.000 0.909 8 D HN 0.670 nan 8.370 nan 0.000 0.520 9 D N -1.590 118.811 120.400 0.002 0.000 2.340 9 D HA 0.144 4.784 4.640 0.000 0.000 0.217 9 D C 1.479 177.766 176.300 -0.022 0.000 1.081 9 D CA 0.448 54.443 54.000 -0.008 0.000 0.842 9 D CB -0.129 40.668 40.800 -0.005 0.000 0.934 9 D HN 0.097 nan 8.370 nan 0.000 0.511 10 G N -0.111 108.673 108.800 -0.027 0.000 2.184 10 G HA2 -0.301 3.660 3.960 0.000 0.000 0.264 10 G HA3 -0.301 3.660 3.960 0.000 0.000 0.264 10 G C 0.382 175.246 174.900 -0.060 0.000 0.975 10 G CA 0.260 45.329 45.100 -0.053 0.000 0.642 10 G HN 0.418 nan 8.290 nan 0.000 0.536 11 S N -0.015 115.660 115.700 -0.042 0.000 2.558 11 S HA 0.330 4.800 4.470 0.000 0.000 0.288 11 S C 0.937 175.496 174.600 -0.068 0.000 1.318 11 S CA -0.038 58.134 58.200 -0.046 0.000 1.056 11 S CB 0.644 63.831 63.200 -0.022 0.000 0.853 11 S HN 0.400 nan 8.310 nan 0.000 0.505 12 L N 3.339 124.507 121.223 -0.091 0.000 2.375 12 L HA 0.467 4.808 4.340 0.000 0.000 0.276 12 L C 0.342 177.144 176.870 -0.113 0.000 1.162 12 L CA -0.329 54.429 54.840 -0.137 0.000 0.991 12 L CB -0.593 41.351 42.059 -0.192 0.000 1.315 12 L HN 0.672 nan 8.230 nan 0.000 0.431 13 A N 2.238 124.977 122.820 -0.135 0.000 2.539 13 A HA 0.757 5.077 4.320 0.000 0.000 0.296 13 A C -1.018 176.483 177.584 -0.138 0.000 1.073 13 A CA -0.548 51.452 52.037 -0.061 0.000 0.700 13 A CB 0.973 19.992 19.000 0.032 0.000 1.296 13 A HN 0.278 nan 8.150 nan 0.000 0.405 14 F N 0.702 120.715 119.950 0.106 0.000 2.443 14 F HA 0.470 4.997 4.527 0.000 0.000 0.353 14 F C 0.370 176.267 175.800 0.163 0.000 1.101 14 F CA 0.119 58.233 58.000 0.189 0.000 1.226 14 F CB 1.376 40.607 39.000 0.385 0.000 1.140 14 F HN 0.204 nan 8.300 nan 0.000 0.557 15 V N 4.924 125.018 119.914 0.300 0.000 2.444 15 V HA 0.336 4.456 4.120 0.000 0.000 0.294 15 V C -2.035 174.133 176.094 0.123 0.000 1.022 15 V CA -2.112 60.299 62.300 0.186 0.000 0.850 15 V CB 1.483 33.369 31.823 0.106 0.000 0.992 15 V HN 0.548 nan 8.190 nan 0.000 0.426 16 P HA 0.041 nan 4.420 nan 0.000 0.270 16 P C 0.615 178.185 177.300 0.449 0.000 1.221 16 P CA 0.249 63.480 63.100 0.219 0.000 0.788 16 P CB 0.891 32.689 31.700 0.163 0.000 0.904 17 S N -0.775 115.177 115.700 0.420 0.000 2.497 17 S HA 0.144 4.614 4.470 0.000 0.000 0.218 17 S C 0.333 175.087 174.600 0.257 0.000 1.023 17 S CA -0.107 58.336 58.200 0.404 0.000 0.913 17 S CB -0.056 63.304 63.200 0.267 0.000 0.800 17 S HN 0.546 nan 8.310 nan 0.000 0.505 18 E N 0.646 121.009 120.200 0.272 0.000 2.241 18 E HA 0.612 4.963 4.350 0.000 0.000 0.263 18 E C -1.542 175.178 176.600 0.200 0.000 0.882 18 E CA -0.795 55.644 56.400 0.064 0.000 0.769 18 E CB 1.909 31.625 29.700 0.027 0.000 1.185 18 E HN 0.514 nan 8.360 nan 0.000 0.415 19 F N -1.245 118.759 119.950 0.090 0.000 2.741 19 F HA 0.644 5.171 4.527 -0.000 0.000 0.311 19 F C -1.005 174.835 175.800 0.067 0.000 1.149 19 F CA -0.983 57.058 58.000 0.068 0.000 0.930 19 F CB 1.177 40.211 39.000 0.056 0.000 1.312 19 F HN 0.084 nan 8.300 nan 0.000 0.450 20 S N 1.536 117.378 115.700 0.237 0.000 2.513 20 S HA 0.885 5.356 4.470 0.000 0.000 0.299 20 S C -0.720 173.991 174.600 0.184 0.000 1.087 20 S CA -0.676 57.602 58.200 0.129 0.000 1.012 20 S CB 1.679 64.930 63.200 0.085 0.000 1.044 20 S HN 0.817 nan 8.310 nan 0.000 0.485 21 I N -1.483 119.160 120.570 0.123 0.000 3.074 21 I HA 0.707 4.878 4.170 0.000 0.000 0.310 21 I C -0.256 175.887 176.117 0.044 0.000 1.153 21 I CA -0.812 60.541 61.300 0.088 0.000 0.993 21 I CB 1.971 40.025 38.000 0.090 0.000 1.237 21 I HN 0.373 nan 8.210 nan 0.000 0.443 22 S N 2.462 118.177 115.700 0.026 0.000 2.617 22 S HA 0.455 4.925 4.470 0.000 0.000 0.269 22 S C -2.404 172.195 174.600 -0.001 0.000 1.292 22 S CA -0.837 57.370 58.200 0.013 0.000 1.010 22 S CB 0.644 63.848 63.200 0.006 0.000 0.944 22 S HN 0.491 nan 8.310 nan 0.000 0.536 23 P HA 0.160 nan 4.420 nan 0.000 0.264 23 P C 0.691 177.979 177.300 -0.020 0.000 1.193 23 P CA 0.797 63.892 63.100 -0.008 0.000 0.763 23 P CB 0.209 31.911 31.700 0.004 0.000 0.810 24 G N 1.727 110.507 108.800 -0.034 0.000 2.166 24 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 24 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 24 G C 0.237 175.108 174.900 -0.048 0.000 0.986 24 G CA 0.136 45.210 45.100 -0.042 0.000 0.683 24 G HN 0.642 nan 8.290 nan 0.000 0.527 25 E N 0.295 120.467 120.200 -0.046 0.000 2.376 25 E HA 0.415 4.765 4.350 0.000 0.000 0.266 25 E C 0.580 177.135 176.600 -0.074 0.000 1.009 25 E CA -0.374 55.995 56.400 -0.051 0.000 0.902 25 E CB 0.303 29.982 29.700 -0.034 0.000 0.972 25 E HN 0.283 nan 8.360 nan 0.000 0.439 26 K N 3.966 124.313 120.400 -0.088 0.000 2.218 26 K HA 0.290 4.610 4.320 0.000 0.000 0.276 26 K C -0.790 175.718 176.600 -0.153 0.000 1.022 26 K CA -0.244 55.973 56.287 -0.117 0.000 0.946 26 K CB 0.648 33.079 32.500 -0.115 0.000 1.000 26 K HN 0.435 nan 8.250 nan 0.000 0.468 27 I N 3.962 124.415 120.570 -0.195 0.000 2.354 27 I HA 0.239 4.409 4.170 0.000 0.000 0.292 27 I C -0.834 175.061 176.117 -0.371 0.000 0.989 27 I CA -1.110 59.983 61.300 -0.345 0.000 1.188 27 I CB 1.821 39.566 38.000 -0.425 0.000 1.342 27 I HN 0.189 nan 8.210 nan 0.000 0.457 28 V N 6.926 126.612 119.914 -0.380 0.000 2.334 28 V HA 0.339 4.459 4.120 0.000 0.000 0.281 28 V C -0.403 175.551 176.094 -0.233 0.000 1.016 28 V CA -0.485 61.679 62.300 -0.227 0.000 0.832 28 V CB 0.788 32.530 31.823 -0.134 0.000 0.999 28 V HN 0.387 nan 8.190 nan 0.000 0.439 29 F N 4.008 123.981 119.950 0.038 0.000 2.411 29 F HA 0.486 5.012 4.527 -0.001 0.000 0.355 29 F C 0.491 176.350 175.800 0.099 0.000 1.117 29 F CA -0.213 57.849 58.000 0.102 0.000 1.139 29 F CB 1.032 40.144 39.000 0.187 0.000 1.120 29 F HN 0.316 nan 8.300 nan 0.000 0.493 30 K N 3.001 123.542 120.400 0.236 0.000 2.358 30 K HA 0.278 4.598 4.320 0.000 0.000 0.260 30 K C -0.539 176.154 176.600 0.155 0.000 0.956 30 K CA -0.854 55.520 56.287 0.146 0.000 0.834 30 K CB 0.653 33.198 32.500 0.076 0.000 1.102 30 K HN 0.412 nan 8.250 nan 0.000 0.431 31 N N 2.716 121.491 118.700 0.125 0.000 2.414 31 N HA -0.055 4.685 4.740 0.000 0.000 0.268 31 N C -0.089 175.522 175.510 0.168 0.000 1.286 31 N CA 0.471 53.610 53.050 0.147 0.000 0.896 31 N CB 0.709 39.168 38.487 -0.047 0.000 1.093 31 N HN 0.700 nan 8.380 nan 0.000 0.480 32 N N 2.179 121.076 118.700 0.329 0.000 2.742 32 N HA 0.347 5.087 4.740 0.000 0.000 0.233 32 N C -1.164 174.604 175.510 0.430 0.000 1.033 32 N CA 0.315 53.541 53.050 0.294 0.000 0.993 32 N CB 0.488 39.077 38.487 0.169 0.000 1.544 32 N HN 0.475 nan 8.380 nan 0.000 0.459 33 A N -1.844 121.191 122.820 0.360 0.000 2.574 33 A HA 0.581 4.901 4.320 0.000 0.000 0.297 33 A C 0.362 177.916 177.584 -0.050 0.000 1.062 33 A CA -0.238 51.823 52.037 0.040 0.000 0.686 33 A CB 0.783 19.787 19.000 0.008 0.000 1.285 33 A HN 0.775 nan 8.150 nan 0.000 0.403 34 G N 0.114 108.619 108.800 -0.492 0.000 2.153 34 G HA2 -0.135 3.825 3.960 0.000 0.000 0.252 34 G HA3 -0.135 3.825 3.960 0.000 0.000 0.252 34 G C 0.101 174.611 174.900 -0.650 0.000 0.994 34 G CA 0.688 45.524 45.100 -0.439 0.000 0.698 34 G HN 1.965 nan 8.290 nan 0.000 0.521 35 F N -0.304 119.385 119.950 -0.435 0.000 2.490 35 F HA 0.656 5.184 4.527 0.001 0.000 0.336 35 F C -1.375 174.262 175.800 -0.271 0.000 1.178 35 F CA -2.869 54.774 58.000 -0.595 0.000 1.301 35 F CB -0.616 38.256 39.000 -0.214 0.000 1.175 35 F HN -0.043 nan 8.300 nan 0.000 0.593 36 P HA 0.333 nan 4.420 nan 0.000 0.279 36 P C -0.997 176.240 177.300 -0.105 0.000 1.252 36 P CA -0.072 63.060 63.100 0.054 0.000 0.811 36 P CB 0.752 32.476 31.700 0.040 0.000 1.035 37 H N 0.750 119.907 119.070 0.145 0.000 2.946 37 H HA 0.508 5.064 4.556 0.000 0.000 0.365 37 H C -0.092 175.233 175.328 -0.005 0.000 1.197 37 H CA -0.409 55.689 56.048 0.083 0.000 1.131 37 H CB 2.073 31.889 29.762 0.090 0.000 1.849 37 H HN 0.499 nan 8.280 nan 0.000 0.555 38 N N 0.022 118.783 118.700 0.101 0.000 2.972 38 N HA 0.395 5.135 4.740 0.000 0.000 0.262 38 N C -1.602 173.827 175.510 -0.135 0.000 1.478 38 N CA -0.658 52.350 53.050 -0.069 0.000 0.841 38 N CB 1.116 39.531 38.487 -0.119 0.000 1.512 38 N HN 0.315 nan 8.380 nan 0.000 0.548 39 I N 0.076 120.438 120.570 -0.347 0.000 2.439 39 I HA 0.432 4.602 4.170 0.000 0.000 0.285 39 I C -0.984 174.812 176.117 -0.535 0.000 1.021 39 I CA -0.705 60.299 61.300 -0.495 0.000 1.091 39 I CB 1.871 39.349 38.000 -0.870 0.000 1.242 39 I HN 0.363 nan 8.210 nan 0.000 0.439 40 V N 5.962 125.521 119.914 -0.592 0.000 2.495 40 V HA 0.460 4.580 4.120 0.000 0.000 0.298 40 V C -0.348 175.355 176.094 -0.651 0.000 1.031 40 V CA -0.720 61.230 62.300 -0.583 0.000 0.871 40 V CB 1.510 32.908 31.823 -0.709 0.000 0.988 40 V HN 0.342 nan 8.190 nan 0.000 0.432 41 F N 2.255 122.109 119.950 -0.159 0.000 2.427 41 F HA 0.290 4.817 4.527 0.001 0.000 0.352 41 F C 0.838 176.660 175.800 0.037 0.000 1.100 41 F CA -0.205 57.807 58.000 0.021 0.000 1.191 41 F CB 0.712 39.791 39.000 0.132 0.000 1.128 41 F HN 0.477 nan 8.300 nan 0.000 0.533 42 D N 3.564 124.135 120.400 0.284 0.000 2.346 42 D HA -0.030 4.610 4.640 0.000 0.000 0.260 42 D C 1.095 177.524 176.300 0.214 0.000 1.252 42 D CA 0.026 54.202 54.000 0.294 0.000 0.895 42 D CB 0.646 41.625 40.800 0.298 0.000 1.097 42 D HN 0.768 nan 8.370 nan 0.000 0.489 43 E N 2.345 122.647 120.200 0.169 0.000 2.268 43 E HA -0.175 4.175 4.350 0.000 0.000 0.195 43 E C 0.281 176.924 176.600 0.072 0.000 0.995 43 E CA 0.718 57.185 56.400 0.112 0.000 0.836 43 E CB 0.147 29.902 29.700 0.092 0.000 0.763 43 E HN 0.352 nan 8.360 nan 0.000 0.491 44 D N 0.367 120.811 120.400 0.073 0.000 2.349 44 D HA 0.058 4.698 4.640 0.000 0.000 0.215 44 D C 0.447 176.766 176.300 0.031 0.000 1.016 44 D CA 0.378 54.403 54.000 0.042 0.000 0.870 44 D CB 0.663 41.486 40.800 0.038 0.000 0.917 44 D HN 0.010 nan 8.370 nan 0.000 0.524 45 S N 0.252 115.983 115.700 0.052 0.000 2.835 45 S HA 0.269 4.739 4.470 0.000 0.000 0.248 45 S C 0.116 174.732 174.600 0.027 0.000 1.070 45 S CA -0.510 57.715 58.200 0.042 0.000 1.090 45 S CB 0.057 63.303 63.200 0.076 0.000 0.978 45 S HN 0.216 nan 8.310 nan 0.000 0.510 46 I N -2.133 118.407 120.570 -0.049 0.000 3.145 46 I HA 0.741 4.912 4.170 0.000 0.000 0.313 46 I C -2.953 172.984 176.117 -0.299 0.000 1.122 46 I CA -3.133 58.015 61.300 -0.252 0.000 0.987 46 I CB 0.968 38.853 38.000 -0.191 0.000 1.236 46 I HN -0.191 nan 8.210 nan 0.000 0.453 47 P HA 0.105 nan 4.420 nan 0.000 0.266 47 P C -0.415 176.780 177.300 -0.176 0.000 1.195 47 P CA 0.065 62.984 63.100 -0.302 0.000 0.768 47 P CB 0.543 32.028 31.700 -0.359 0.000 0.838 48 S N 1.749 117.385 115.700 -0.107 0.000 2.563 48 S HA 0.282 4.752 4.470 0.000 0.000 0.294 48 S C 1.579 176.148 174.600 -0.052 0.000 1.279 48 S CA 1.368 59.529 58.200 -0.064 0.000 1.069 48 S CB -0.689 62.484 63.200 -0.045 0.000 0.828 48 S HN 0.890 nan 8.310 nan 0.000 0.497 49 G N 2.316 111.094 108.800 -0.036 0.000 2.217 49 G HA2 -0.238 3.722 3.960 0.000 0.000 0.246 49 G HA3 -0.238 3.722 3.960 0.000 0.000 0.246 49 G C 0.153 175.041 174.900 -0.019 0.000 0.990 49 G CA 0.013 45.100 45.100 -0.023 0.000 0.627 49 G HN 0.746 nan 8.290 nan 0.000 0.522 50 V N 1.741 121.635 119.914 -0.033 0.000 2.583 50 V HA 0.438 4.558 4.120 0.000 0.000 0.287 50 V C 0.323 176.416 176.094 -0.001 0.000 1.051 50 V CA -0.169 62.121 62.300 -0.016 0.000 1.010 50 V CB 1.725 33.529 31.823 -0.031 0.000 0.988 50 V HN 0.341 nan 8.190 nan 0.000 0.478 51 D N 3.727 124.134 120.400 0.012 0.000 2.365 51 D HA 0.362 5.002 4.640 0.000 0.000 0.237 51 D C 0.892 177.212 176.300 0.033 0.000 1.190 51 D CA 0.143 54.156 54.000 0.022 0.000 0.867 51 D CB 1.658 42.471 40.800 0.020 0.000 1.050 51 D HN 0.582 nan 8.370 nan 0.000 0.491 52 A N 3.149 125.999 122.820 0.049 0.000 1.978 52 A HA -0.189 4.132 4.320 0.000 0.000 0.220 52 A C 2.158 179.796 177.584 0.089 0.000 1.170 52 A CA 1.925 54.011 52.037 0.083 0.000 0.636 52 A CB -0.513 18.555 19.000 0.112 0.000 0.810 52 A HN 0.617 nan 8.150 nan 0.000 0.448 53 S N -0.323 115.418 115.700 0.069 0.000 2.423 53 S HA -0.151 4.319 4.470 0.000 0.000 0.231 53 S C 1.781 176.430 174.600 0.081 0.000 1.014 53 S CA 1.515 59.757 58.200 0.070 0.000 0.965 53 S CB -0.316 62.915 63.200 0.051 0.000 0.785 53 S HN 0.604 nan 8.310 nan 0.000 0.495 54 K N 0.825 121.263 120.400 0.064 0.000 2.217 54 K HA 0.171 4.492 4.320 0.000 0.000 0.202 54 K C 1.839 178.484 176.600 0.075 0.000 1.051 54 K CA 1.440 57.761 56.287 0.056 0.000 0.952 54 K CB -0.221 32.294 32.500 0.025 0.000 0.736 54 K HN 0.788 nan 8.250 nan 0.000 0.453 55 I N -3.696 116.924 120.570 0.083 0.000 4.288 55 I HA 0.160 4.330 4.170 0.000 0.000 0.331 55 I C -0.089 176.257 176.117 0.382 0.000 1.322 55 I CA -0.470 60.883 61.300 0.088 0.000 1.149 55 I CB 0.922 38.788 38.000 -0.224 0.000 1.112 55 I HN -0.227 nan 8.210 nan 0.000 0.403 56 S N 1.419 117.332 115.700 0.354 0.000 2.621 56 S HA 0.642 5.112 4.470 0.000 0.000 0.302 56 S C -0.209 174.395 174.600 0.007 0.000 1.093 56 S CA -0.735 57.639 58.200 0.291 0.000 1.017 56 S CB 1.809 65.125 63.200 0.193 0.000 1.077 56 S HN 0.106 nan 8.310 nan 0.000 0.517 57 M N 1.925 121.290 119.600 -0.391 0.000 2.226 57 M HA 0.215 4.695 4.480 0.000 0.000 0.324 57 M C 0.858 177.058 176.300 -0.166 0.000 1.112 57 M CA -0.115 54.959 55.300 -0.376 0.000 1.176 57 M CB 0.538 32.801 32.600 -0.562 0.000 1.430 57 M HN 0.721 nan 8.290 nan 0.000 0.462 58 S N 0.691 116.328 115.700 -0.106 0.000 2.579 58 S HA 0.019 4.489 4.470 0.000 0.000 0.275 58 S C 1.058 175.617 174.600 -0.069 0.000 1.345 58 S CA -0.369 57.798 58.200 -0.055 0.000 1.031 58 S CB 0.508 63.690 63.200 -0.029 0.000 0.892 58 S HN 0.740 nan 8.310 nan 0.000 0.529 59 E N 2.325 122.506 120.200 -0.032 0.000 2.171 59 E HA -0.214 4.136 4.350 0.000 0.000 0.197 59 E C 1.145 177.733 176.600 -0.021 0.000 0.997 59 E CA 1.618 58.011 56.400 -0.012 0.000 0.810 59 E CB -0.228 29.490 29.700 0.030 0.000 0.738 59 E HN 0.726 nan 8.360 nan 0.000 0.467 60 E N 0.973 121.161 120.200 -0.021 0.000 2.442 60 E HA 0.040 4.391 4.350 0.000 0.000 0.195 60 E C -0.378 176.205 176.600 -0.028 0.000 1.030 60 E CA 0.307 56.696 56.400 -0.019 0.000 0.869 60 E CB 0.163 29.857 29.700 -0.010 0.000 0.857 60 E HN 0.235 nan 8.360 nan 0.000 0.505 61 D N 0.382 120.755 120.400 -0.045 0.000 2.302 61 D HA 0.289 4.929 4.640 0.000 0.000 0.248 61 D C 0.002 176.266 176.300 -0.060 0.000 1.094 61 D CA 0.031 53.999 54.000 -0.053 0.000 0.897 61 D CB 1.296 42.048 40.800 -0.079 0.000 1.200 61 D HN -0.016 nan 8.370 nan 0.000 0.429 62 L N 0.889 122.087 121.223 -0.041 0.000 2.393 62 L HA 0.421 4.761 4.340 0.000 0.000 0.260 62 L C -0.602 176.258 176.870 -0.015 0.000 1.002 62 L CA -1.004 53.820 54.840 -0.026 0.000 0.818 62 L CB 1.951 44.002 42.059 -0.012 0.000 1.369 62 L HN 0.078 nan 8.230 nan 0.000 0.412 63 L N 2.249 123.474 121.223 0.003 0.000 2.257 63 L HA 0.392 4.732 4.340 0.000 0.000 0.290 63 L C 0.698 177.560 176.870 -0.013 0.000 1.044 63 L CA -0.341 54.501 54.840 0.002 0.000 0.810 63 L CB 0.659 42.737 42.059 0.032 0.000 1.193 63 L HN 0.646 nan 8.230 nan 0.000 0.425 64 N N 2.005 120.675 118.700 -0.050 0.000 2.368 64 N HA 0.150 4.890 4.740 0.000 0.000 0.178 64 N C 0.328 175.738 175.510 -0.166 0.000 1.076 64 N CA 0.055 53.089 53.050 -0.027 0.000 0.889 64 N CB 1.209 39.698 38.487 0.003 0.000 1.040 64 N HN 0.590 nan 8.380 nan 0.000 0.463 65 A N 1.082 123.712 122.820 -0.316 0.000 2.355 65 A HA 0.347 4.667 4.320 0.000 0.000 0.324 65 A C 0.085 177.189 177.584 -0.800 0.000 1.117 65 A CA -0.605 51.139 52.037 -0.488 0.000 0.785 65 A CB 1.691 20.563 19.000 -0.213 0.000 1.254 65 A HN -0.117 nan 8.150 nan 0.000 0.453 66 K N 0.432 120.255 120.400 -0.962 0.000 2.491 66 K HA 0.193 4.513 4.320 0.000 0.000 0.279 66 K C 1.262 177.705 176.600 -0.261 0.000 1.026 66 K CA 1.735 57.659 56.287 -0.607 0.000 1.070 66 K CB 0.096 32.510 32.500 -0.144 0.000 0.887 66 K HN 1.686 nan 8.250 nan 0.000 0.481 67 G N 3.016 111.721 108.800 -0.159 0.000 2.179 67 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 67 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 67 G C 0.075 174.943 174.900 -0.054 0.000 0.977 67 G CA 0.163 45.223 45.100 -0.066 0.000 0.641 67 G HN 0.684 nan 8.290 nan 0.000 0.533 68 E N 1.532 121.680 120.200 -0.087 0.000 2.413 68 E HA 0.413 4.763 4.350 0.000 0.000 0.263 68 E C 0.914 177.538 176.600 0.040 0.000 1.015 68 E CA 0.976 57.358 56.400 -0.029 0.000 0.916 68 E CB 0.471 30.144 29.700 -0.045 0.000 0.947 68 E HN 0.507 nan 8.360 nan 0.000 0.440 69 T N -0.098 114.503 114.554 0.078 0.000 2.930 69 T HA 0.591 4.941 4.350 0.000 0.000 0.290 69 T C -0.924 173.918 174.700 0.237 0.000 1.052 69 T CA -0.852 61.334 62.100 0.142 0.000 1.017 69 T CB 1.040 69.955 68.868 0.079 0.000 1.137 69 T HN 0.316 nan 8.240 nan 0.000 0.511 70 F N 0.861 120.889 119.950 0.130 0.000 2.539 70 F HA 0.606 5.133 4.527 -0.000 0.000 0.318 70 F C -0.880 175.034 175.800 0.190 0.000 1.135 70 F CA -0.928 57.156 58.000 0.140 0.000 0.915 70 F CB 1.745 40.825 39.000 0.134 0.000 1.176 70 F HN 0.775 nan 8.300 nan 0.000 0.440 71 E N 4.623 124.559 120.200 -0.439 0.000 2.195 71 E HA 0.714 5.064 4.350 0.000 0.000 0.271 71 E C -1.534 174.736 176.600 -0.549 0.000 0.923 71 E CA -1.133 55.062 56.400 -0.342 0.000 0.790 71 E CB 3.046 32.622 29.700 -0.207 0.000 1.155 71 E HN 0.445 nan 8.360 nan 0.000 0.402 72 V N 0.885 120.617 119.914 -0.304 0.000 3.087 72 V HA 0.776 4.897 4.120 0.000 0.000 0.306 72 V C -1.624 174.380 176.094 -0.151 0.000 1.187 72 V CA -0.574 61.584 62.300 -0.236 0.000 0.999 72 V CB 2.086 33.826 31.823 -0.137 0.000 1.049 72 V HN 0.826 nan 8.190 nan 0.000 0.431 73 A N 5.713 128.450 122.820 -0.139 0.000 2.343 73 A HA 0.892 5.212 4.320 0.000 0.000 0.316 73 A C -1.279 176.220 177.584 -0.142 0.000 1.104 73 A CA -0.587 51.377 52.037 -0.122 0.000 0.768 73 A CB 1.147 20.089 19.000 -0.096 0.000 1.213 73 A HN 0.801 nan 8.150 nan 0.000 0.456 74 L N 2.223 123.343 121.223 -0.172 0.000 2.317 74 L HA 0.469 4.809 4.340 0.000 0.000 0.281 74 L C 0.988 177.800 176.870 -0.097 0.000 1.024 74 L CA -0.446 54.265 54.840 -0.215 0.000 0.810 74 L CB 2.041 43.811 42.059 -0.482 0.000 1.240 74 L HN 0.917 nan 8.230 nan 0.000 0.427 75 S N 0.020 115.702 115.700 -0.030 0.000 2.731 75 S HA 0.106 4.576 4.470 0.000 0.000 0.244 75 S C 0.607 175.238 174.600 0.052 0.000 1.084 75 S CA -0.447 57.756 58.200 0.005 0.000 0.877 75 S CB -0.012 63.189 63.200 0.001 0.000 0.798 75 S HN 0.618 nan 8.310 nan 0.000 0.496 76 N N 3.051 121.813 118.700 0.103 0.000 2.483 76 N HA 0.102 4.842 4.740 0.000 0.000 0.264 76 N C -0.567 175.051 175.510 0.180 0.000 1.197 76 N CA 0.287 53.408 53.050 0.118 0.000 0.927 76 N CB 0.527 39.068 38.487 0.090 0.000 1.065 76 N HN 0.350 nan 8.380 nan 0.000 0.461 77 K N 1.547 122.011 120.400 0.106 0.000 2.295 77 K HA 0.378 4.699 4.320 0.000 0.000 0.270 77 K C 0.782 177.434 176.600 0.086 0.000 1.011 77 K CA -0.298 56.054 56.287 0.109 0.000 0.953 77 K CB 0.785 33.320 32.500 0.059 0.000 0.956 77 K HN 0.840 nan 8.250 nan 0.000 0.477 78 G N 1.199 110.065 108.800 0.110 0.000 2.334 78 G HA2 -0.095 3.865 3.960 0.000 0.000 0.315 78 G HA3 -0.095 3.865 3.960 0.000 0.000 0.315 78 G C -1.617 173.354 174.900 0.119 0.000 1.284 78 G CA -0.920 44.203 45.100 0.038 0.000 0.985 78 G HN 0.485 nan 8.290 nan 0.000 0.504 79 E N -0.329 119.881 120.200 0.017 0.000 2.191 79 E HA 0.557 4.907 4.350 0.000 0.000 0.278 79 E C -1.411 175.238 176.600 0.082 0.000 0.972 79 E CA -0.415 56.044 56.400 0.099 0.000 0.804 79 E CB 1.591 31.312 29.700 0.036 0.000 1.110 79 E HN 0.367 nan 8.360 nan 0.000 0.394 80 Y N 0.465 120.817 120.300 0.088 0.000 2.326 80 Y HA 0.235 4.785 4.550 -0.001 0.000 0.329 80 Y C -0.021 176.024 175.900 0.241 0.000 0.973 80 Y CA -0.841 57.386 58.100 0.212 0.000 1.162 80 Y CB 1.846 40.494 38.460 0.313 0.000 1.147 80 Y HN 0.285 nan 8.280 nan 0.000 0.456 81 S N 4.774 120.660 115.700 0.309 0.000 2.525 81 S HA 0.743 5.213 4.470 0.000 0.000 0.278 81 S C -0.740 173.933 174.600 0.123 0.000 1.234 81 S CA -0.610 57.636 58.200 0.078 0.000 1.058 81 S CB 0.246 63.467 63.200 0.035 0.000 0.983 81 S HN 0.520 nan 8.310 nan 0.000 0.495 82 F N 0.565 120.428 119.950 -0.146 0.000 2.650 82 F HA 0.907 5.435 4.527 0.001 0.000 0.320 82 F C -0.938 174.752 175.800 -0.182 0.000 1.091 82 F CA -1.510 56.208 58.000 -0.469 0.000 0.962 82 F CB 0.995 39.267 39.000 -1.213 0.000 1.363 82 F HN 0.627 nan 8.300 nan 0.000 0.482 83 Y N -1.218 119.099 120.300 0.028 0.000 2.689 83 Y HA 0.583 5.134 4.550 0.001 0.000 0.333 83 Y C -1.515 174.558 175.900 0.289 0.000 1.208 83 Y CA -2.351 55.856 58.100 0.180 0.000 1.055 83 Y CB 0.719 39.216 38.460 0.062 0.000 1.304 83 Y HN 1.017 nan 8.280 nan 0.000 0.455 84 C N 3.150 122.748 119.300 0.497 0.000 2.303 84 C HA 0.438 4.898 4.460 0.000 0.000 0.341 84 C C 1.780 176.957 174.990 0.312 0.000 1.244 84 C CA 0.509 59.689 59.018 0.269 0.000 1.765 84 C CB -0.844 26.979 27.740 0.138 0.000 2.379 84 C HN 0.998 nan 8.230 nan 0.000 0.530 85 S N 5.961 121.798 115.700 0.229 0.000 2.368 85 S HA -0.079 4.391 4.470 0.000 0.000 0.225 85 S C -0.480 174.157 174.600 0.062 0.000 1.030 85 S CA 1.692 60.049 58.200 0.262 0.000 0.999 85 S CB -1.309 62.018 63.200 0.212 0.000 0.844 85 S HN 0.815 nan 8.310 nan 0.000 0.459 86 P HA 0.010 nan 4.420 nan 0.000 0.229 86 P C 0.189 177.253 177.300 -0.392 0.000 1.160 86 P CA 1.126 64.049 63.100 -0.295 0.000 0.777 86 P CB -0.190 31.261 31.700 -0.415 0.000 0.814 87 H N -1.374 117.752 119.070 0.093 0.000 2.662 87 H HA 0.213 4.769 4.556 0.000 0.000 0.268 87 H C 1.704 177.071 175.328 0.065 0.000 1.152 87 H CA -0.197 55.893 56.048 0.070 0.000 1.072 87 H CB 0.271 30.082 29.762 0.081 0.000 1.660 87 H HN 0.233 nan 8.280 nan 0.000 0.584 88 Q N 0.972 120.852 119.800 0.134 0.000 2.096 88 Q HA -0.092 4.248 4.340 0.000 0.000 0.204 88 Q C 2.085 178.103 176.000 0.031 0.000 0.982 88 Q CA 1.790 57.636 55.803 0.072 0.000 0.850 88 Q CB -0.001 28.688 28.738 -0.082 0.000 0.901 88 Q HN 0.485 nan 8.270 nan 0.000 0.422 89 G N -0.370 108.446 108.800 0.026 0.000 2.511 89 G HA2 -0.080 3.880 3.960 0.000 0.000 0.217 89 G HA3 -0.080 3.880 3.960 0.000 0.000 0.217 89 G C 1.322 176.240 174.900 0.030 0.000 1.133 89 G CA 0.509 45.615 45.100 0.010 0.000 0.792 89 G HN 0.452 nan 8.290 nan 0.000 0.539 90 A N -0.098 122.759 122.820 0.063 0.000 2.172 90 A HA 0.405 4.725 4.320 0.000 0.000 0.216 90 A C 2.036 179.644 177.584 0.039 0.000 1.154 90 A CA 1.529 53.597 52.037 0.050 0.000 0.701 90 A CB -0.484 18.556 19.000 0.066 0.000 0.789 90 A HN 1.569 nan 8.150 nan 0.000 0.465 91 G N -1.951 106.879 108.800 0.050 0.000 2.130 91 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 91 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 91 G C 0.223 175.175 174.900 0.086 0.000 0.999 91 G CA 0.221 45.351 45.100 0.050 0.000 0.686 91 G HN 0.611 nan 8.290 nan 0.000 0.515 92 M N 1.604 121.272 119.600 0.113 0.000 3.237 92 M HA 0.499 4.979 4.480 0.000 0.000 0.266 92 M C 0.487 177.007 176.300 0.365 0.000 1.456 92 M CA -0.298 55.083 55.300 0.135 0.000 1.593 92 M CB -0.064 32.541 32.600 0.007 0.000 1.129 92 M HN 0.593 nan 8.290 nan 0.000 0.547 93 V N 0.573 120.696 119.914 0.348 0.000 3.040 93 V HA 1.121 5.241 4.120 0.000 0.000 0.312 93 V C -0.327 175.727 176.094 -0.067 0.000 1.115 93 V CA -0.440 61.967 62.300 0.179 0.000 0.998 93 V CB 1.603 33.454 31.823 0.047 0.000 1.042 93 V HN 0.622 nan 8.190 nan 0.000 0.433 94 G N 1.063 109.411 108.800 -0.754 0.000 2.649 94 G HA2 0.703 4.663 3.960 0.000 0.000 0.290 94 G HA3 0.703 4.663 3.960 0.000 0.000 0.290 94 G C -1.841 172.301 174.900 -1.263 0.000 1.426 94 G CA -0.886 43.559 45.100 -1.092 0.000 0.794 94 G HN 1.039 nan 8.290 nan 0.000 0.483 95 K N -0.511 119.448 120.400 -0.735 0.000 2.535 95 K HA 0.612 4.933 4.320 0.000 0.000 0.250 95 K C -1.742 174.685 176.600 -0.288 0.000 0.948 95 K CA -0.676 55.388 56.287 -0.371 0.000 0.796 95 K CB 2.611 34.989 32.500 -0.202 0.000 1.216 95 K HN 0.641 nan 8.250 nan 0.000 0.432 96 V N 3.207 123.067 119.914 -0.089 0.000 2.628 96 V HA 0.620 4.740 4.120 0.000 0.000 0.306 96 V C -1.202 174.885 176.094 -0.012 0.000 1.045 96 V CA -0.101 62.017 62.300 -0.303 0.000 0.905 96 V CB 2.061 33.662 31.823 -0.370 0.000 0.997 96 V HN 0.887 nan 8.190 nan 0.000 0.436 97 T N 5.927 120.455 114.554 -0.044 0.000 2.771 97 T HA 0.518 4.869 4.350 0.000 0.000 0.281 97 T C -0.514 174.224 174.700 0.063 0.000 0.982 97 T CA -0.276 61.860 62.100 0.060 0.000 0.978 97 T CB 1.339 70.229 68.868 0.037 0.000 0.930 97 T HN 0.565 nan 8.240 nan 0.000 0.447 98 V N 6.026 126.011 119.914 0.119 0.000 2.364 98 V HA 0.461 4.582 4.120 0.000 0.000 0.272 98 V C 0.042 176.185 176.094 0.082 0.000 1.036 98 V CA -0.880 61.474 62.300 0.089 0.000 0.880 98 V CB 0.246 32.137 31.823 0.113 0.000 0.991 98 V HN 0.963 nan 8.190 nan 0.000 0.460 99 N N 0.000 118.733 118.700 0.055 0.000 1.763 99 N HA 0.000 4.740 4.740 0.000 0.000 0.220 99 N CA 0.000 53.076 53.050 0.043 0.000 0.885 99 N CB 0.000 38.511 38.487 0.039 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667