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 1n9r_1_F DATA FIRST_RESID 18 DATA SEQUENCE FLKGLVNHRV GVKLKFNSTE YRGTLVSTDN YFNLQLNEAE EFVAGVSHGT DATA SEQUENCE LGEIFIRCNN VLYIRELPN 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 18 F HA 0.000 nan 4.527 nan 0.000 0.000 18 F C 0.000 175.742 175.800 -0.097 0.000 0.000 18 F CA 0.000 57.956 58.000 -0.074 0.000 0.000 18 F CB 0.000 38.930 39.000 -0.117 0.000 0.000 19 L N 1.237 122.549 121.223 0.148 0.000 2.270 19 L HA -0.262 4.078 4.340 -0.000 0.000 0.217 19 L C 1.711 178.577 176.870 -0.006 0.000 1.107 19 L CA 1.472 56.295 54.840 -0.028 0.000 0.772 19 L CB -0.641 41.301 42.059 -0.195 0.000 0.902 19 L HN 0.267 nan 8.230 nan 0.000 0.439 20 K N 0.318 120.727 120.400 0.016 0.000 2.173 20 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 20 K C 2.060 178.675 176.600 0.025 0.000 1.046 20 K CA 1.298 57.596 56.287 0.018 0.000 0.929 20 K CB -0.711 31.799 32.500 0.015 0.000 0.720 20 K HN 0.410 nan 8.250 nan 0.000 0.453 21 G N 0.040 108.845 108.800 0.008 0.000 2.470 21 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 21 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 21 G C 1.242 176.099 174.900 -0.071 0.000 1.121 21 G CA 0.468 45.558 45.100 -0.016 0.000 0.766 21 G HN 0.203 nan 8.290 nan 0.000 0.553 22 L N 0.660 121.852 121.223 -0.051 0.000 2.529 22 L HA 0.174 4.514 4.340 -0.000 0.000 0.223 22 L C 0.867 177.880 176.870 0.239 0.000 1.113 22 L CA -0.427 54.374 54.840 -0.065 0.000 0.861 22 L CB 0.192 42.217 42.059 -0.056 0.000 1.012 22 L HN -0.074 nan 8.230 nan 0.000 0.461 23 V N 1.559 121.573 119.914 0.167 0.000 2.953 23 V HA -0.162 3.958 4.120 -0.000 0.000 0.304 23 V C 1.155 177.359 176.094 0.183 0.000 1.138 23 V CA 0.594 62.976 62.300 0.136 0.000 1.266 23 V CB 0.170 32.034 31.823 0.069 0.000 0.923 23 V HN 0.621 nan 8.190 nan 0.000 0.505 24 N N 0.967 119.687 118.700 0.033 0.000 2.753 24 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 24 N C -0.131 175.208 175.510 -0.285 0.000 1.097 24 N CA 1.112 54.096 53.050 -0.109 0.000 0.786 24 N CB -0.935 37.466 38.487 -0.142 0.000 1.137 24 N HN 0.932 nan 8.380 nan 0.000 0.566 25 H N 0.046 119.110 119.070 -0.010 0.000 2.529 25 H HA 0.369 4.925 4.556 -0.000 0.000 0.348 25 H C 0.540 175.864 175.328 -0.007 0.000 1.152 25 H CA -0.613 55.431 56.048 -0.007 0.000 1.202 25 H CB 1.174 30.933 29.762 -0.005 0.000 1.562 25 H HN 0.010 nan 8.280 nan 0.000 0.515 26 R N 2.697 123.259 120.500 0.104 0.000 2.288 26 R HA 0.280 4.620 4.340 -0.000 0.000 0.330 26 R C -0.731 175.608 176.300 0.064 0.000 1.069 26 R CA -0.284 55.849 56.100 0.055 0.000 0.941 26 R CB -0.267 30.052 30.300 0.030 0.000 0.998 26 R HN 0.499 nan 8.270 nan 0.000 0.452 27 V N 0.958 120.901 119.914 0.048 0.000 3.113 27 V HA 0.890 5.010 4.120 -0.000 0.000 0.316 27 V C -0.075 176.033 176.094 0.022 0.000 1.125 27 V CA -0.839 61.485 62.300 0.041 0.000 1.026 27 V CB 2.015 33.868 31.823 0.050 0.000 1.080 27 V HN 0.727 nan 8.190 nan 0.000 0.444 28 G N 0.508 109.322 108.800 0.023 0.000 2.557 28 G HA2 0.610 4.570 3.960 -0.000 0.000 0.310 28 G HA3 0.610 4.570 3.960 -0.000 0.000 0.310 28 G C -1.225 173.682 174.900 0.011 0.000 1.328 28 G CA -0.588 44.511 45.100 -0.001 0.000 0.945 28 G HN 0.971 nan 8.290 nan 0.000 0.494 29 V N 2.410 122.321 119.914 -0.005 0.000 2.357 29 V HA 0.414 4.534 4.120 -0.000 0.000 0.284 29 V C 0.124 176.117 176.094 -0.169 0.000 1.018 29 V CA -0.878 61.400 62.300 -0.037 0.000 0.841 29 V CB 1.270 33.134 31.823 0.067 0.000 0.991 29 V HN 0.754 nan 8.190 nan 0.000 0.437 30 K N 4.994 125.161 120.400 -0.390 0.000 2.159 30 K HA 0.695 5.015 4.320 -0.000 0.000 0.266 30 K C -0.828 175.501 176.600 -0.452 0.000 0.975 30 K CA -0.380 55.590 56.287 -0.529 0.000 0.865 30 K CB 1.148 33.044 32.500 -1.007 0.000 1.087 30 K HN 0.595 nan 8.250 nan 0.000 0.446 31 L N 4.092 125.056 121.223 -0.432 0.000 2.416 31 L HA 0.356 4.696 4.340 -0.000 0.000 0.262 31 L C 1.148 177.758 176.870 -0.434 0.000 1.093 31 L CA -0.681 53.876 54.840 -0.471 0.000 0.801 31 L CB 1.097 42.724 42.059 -0.720 0.000 1.191 31 L HN 0.734 nan 8.230 nan 0.000 0.459 32 K N 1.061 121.242 120.400 -0.365 0.000 2.025 32 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 32 K C 0.206 176.740 176.600 -0.112 0.000 1.049 32 K CA 1.218 57.411 56.287 -0.156 0.000 0.933 32 K CB -0.224 32.291 32.500 0.025 0.000 0.714 32 K HN 0.390 nan 8.250 nan 0.000 0.438 33 F N 0.854 120.776 119.950 -0.047 0.000 2.378 33 F HA 0.401 4.928 4.527 0.000 0.000 0.325 33 F C 0.526 176.294 175.800 -0.052 0.000 1.097 33 F CA -1.547 56.429 58.000 -0.039 0.000 1.079 33 F CB 0.343 39.328 39.000 -0.024 0.000 1.240 33 F HN -0.021 nan 8.300 nan 0.000 0.519 34 N N -0.109 118.674 118.700 0.138 0.000 1.243 34 N HA -0.242 4.498 4.740 -0.000 0.000 0.121 34 N C -0.317 175.156 175.510 -0.061 0.000 0.850 34 N CA 1.405 54.477 53.050 0.037 0.000 0.883 34 N CB -1.413 37.112 38.487 0.063 0.000 1.027 34 N HN 1.062 nan 8.380 nan 0.000 0.616 35 S N -1.555 114.086 115.700 -0.099 0.000 2.539 35 S HA 0.459 4.929 4.470 -0.000 0.000 0.185 35 S C -0.818 173.676 174.600 -0.177 0.000 1.181 35 S CA -0.564 57.562 58.200 -0.123 0.000 1.216 35 S CB 0.584 63.741 63.200 -0.072 0.000 1.476 35 S HN 0.492 nan 8.310 nan 0.000 0.395 36 T N 2.177 116.571 114.554 -0.266 0.000 2.824 36 T HA 0.551 4.901 4.350 -0.000 0.000 0.280 36 T C -0.769 173.675 174.700 -0.428 0.000 0.995 36 T CA -0.402 61.483 62.100 -0.357 0.000 1.009 36 T CB 1.614 70.222 68.868 -0.434 0.000 0.955 36 T HN 0.630 nan 8.240 nan 0.000 0.452 37 E N 2.241 122.215 120.200 -0.376 0.000 2.256 37 E HA 0.333 4.683 4.350 -0.000 0.000 0.268 37 E C -1.438 174.988 176.600 -0.289 0.000 0.877 37 E CA -0.712 55.498 56.400 -0.317 0.000 0.757 37 E CB 1.197 30.787 29.700 -0.182 0.000 1.183 37 E HN 0.614 nan 8.360 nan 0.000 0.418 38 Y N 2.916 123.210 120.300 -0.009 0.000 2.350 38 Y HA 0.355 4.905 4.550 -0.000 0.000 0.340 38 Y C 0.359 176.281 175.900 0.036 0.000 1.006 38 Y CA -0.692 57.436 58.100 0.046 0.000 1.166 38 Y CB 1.081 39.546 38.460 0.009 0.000 1.168 38 Y HN 0.234 nan 8.280 nan 0.000 0.502 39 R N 2.407 123.047 120.500 0.232 0.000 2.460 39 R HA 0.786 5.126 4.340 -0.000 0.000 0.303 39 R C -0.030 176.342 176.300 0.121 0.000 0.968 39 R CA -0.698 55.466 56.100 0.106 0.000 0.889 39 R CB 1.652 31.946 30.300 -0.010 0.000 1.123 39 R HN 0.891 nan 8.270 nan 0.000 0.455 40 G N 0.335 109.174 108.800 0.066 0.000 2.428 40 G HA2 0.165 4.125 3.960 -0.000 0.000 0.304 40 G HA3 0.165 4.125 3.960 -0.000 0.000 0.304 40 G C -1.322 173.592 174.900 0.023 0.000 1.303 40 G CA -0.655 44.473 45.100 0.046 0.000 0.825 40 G HN 0.347 nan 8.290 nan 0.000 0.484 41 T N 1.077 115.634 114.554 0.005 0.000 2.771 41 T HA 0.405 4.755 4.350 -0.000 0.000 0.291 41 T C -0.024 174.666 174.700 -0.018 0.000 0.954 41 T CA -0.155 61.944 62.100 -0.003 0.000 1.045 41 T CB 1.302 70.160 68.868 -0.017 0.000 0.917 41 T HN 0.545 nan 8.240 nan 0.000 0.484 42 L N 6.174 127.398 121.223 0.001 0.000 2.407 42 L HA 0.220 4.560 4.340 -0.000 0.000 0.282 42 L C 0.975 177.832 176.870 -0.021 0.000 1.110 42 L CA 0.461 55.295 54.840 -0.011 0.000 0.863 42 L CB -0.078 41.993 42.059 0.019 0.000 1.207 42 L HN 0.547 nan 8.230 nan 0.000 0.454 43 V N 3.180 123.060 119.914 -0.056 0.000 2.379 43 V HA 0.102 4.221 4.120 -0.000 0.000 0.243 43 V C 0.976 177.052 176.094 -0.030 0.000 1.035 43 V CA 1.381 63.651 62.300 -0.050 0.000 1.035 43 V CB -0.045 31.729 31.823 -0.081 0.000 0.673 43 V HN 0.962 nan 8.190 nan 0.000 0.457 44 S N -2.143 113.533 115.700 -0.040 0.000 2.588 44 S HA 0.713 5.183 4.470 -0.000 0.000 0.269 44 S C -0.764 173.831 174.600 -0.009 0.000 1.157 44 S CA -0.370 57.823 58.200 -0.011 0.000 0.824 44 S CB 2.601 65.808 63.200 0.012 0.000 1.126 44 S HN 0.201 nan 8.310 nan 0.000 0.464 45 T N 0.465 115.022 114.554 0.005 0.000 2.648 45 T HA 0.825 5.175 4.350 -0.000 0.000 0.304 45 T C -2.221 172.493 174.700 0.024 0.000 1.312 45 T CA -0.534 61.567 62.100 0.002 0.000 1.023 45 T CB 1.243 70.082 68.868 -0.049 0.000 1.612 45 T HN 1.131 nan 8.240 nan 0.000 0.487 46 D N -1.531 118.888 120.400 0.031 0.000 2.685 46 D HA 0.297 4.937 4.640 -0.000 0.000 0.236 46 D C 0.442 176.807 176.300 0.108 0.000 1.233 46 D CA -0.781 53.263 54.000 0.073 0.000 0.760 46 D CB 0.268 41.122 40.800 0.090 0.000 1.410 46 D HN 0.301 nan 8.370 nan 0.000 0.439 47 N N 0.193 118.983 118.700 0.150 0.000 2.231 47 N HA -0.309 4.431 4.740 -0.000 0.000 0.199 47 N C 0.983 176.651 175.510 0.264 0.000 0.965 47 N CA 1.778 54.956 53.050 0.213 0.000 0.919 47 N CB -0.582 38.046 38.487 0.234 0.000 1.067 47 N HN 0.506 nan 8.380 nan 0.000 0.583 48 Y N -0.030 120.354 120.300 0.139 0.000 2.736 48 Y HA -0.102 4.448 4.550 -0.000 0.000 0.298 48 Y C 0.366 176.430 175.900 0.273 0.000 1.156 48 Y CA 0.269 58.475 58.100 0.177 0.000 1.384 48 Y CB -0.827 37.704 38.460 0.119 0.000 0.976 48 Y HN 0.007 nan 8.280 nan 0.000 0.556 49 F N -0.705 119.318 119.950 0.123 0.000 3.084 49 F HA -0.337 4.190 4.527 0.000 0.000 0.286 49 F C 0.002 175.854 175.800 0.085 0.000 0.855 49 F CA 0.379 58.413 58.000 0.057 0.000 1.091 49 F CB -1.373 37.621 39.000 -0.009 0.000 1.177 49 F HN 0.069 nan 8.300 nan 0.000 0.542 50 N N 1.927 120.775 118.700 0.247 0.000 2.426 50 N HA 0.599 5.339 4.740 -0.000 0.000 0.257 50 N C -0.505 175.079 175.510 0.124 0.000 1.002 50 N CA -0.201 52.966 53.050 0.195 0.000 0.942 50 N CB 1.275 39.880 38.487 0.197 0.000 1.112 50 N HN 0.225 nan 8.380 nan 0.000 0.499 51 L N -0.148 121.131 121.223 0.093 0.000 2.354 51 L HA 0.604 4.944 4.340 -0.000 0.000 0.264 51 L C -0.109 176.722 176.870 -0.066 0.000 1.008 51 L CA -0.955 53.897 54.840 0.020 0.000 0.819 51 L CB 1.589 43.652 42.059 0.007 0.000 1.339 51 L HN 0.285 nan 8.230 nan 0.000 0.420 52 Q N 1.456 121.156 119.800 -0.167 0.000 2.325 52 Q HA 0.645 4.985 4.340 -0.000 0.000 0.262 52 Q C -1.783 174.032 176.000 -0.308 0.000 0.968 52 Q CA -0.698 54.839 55.803 -0.443 0.000 0.877 52 Q CB 1.764 30.230 28.738 -0.454 0.000 1.253 52 Q HN 0.744 nan 8.270 nan 0.000 0.448 53 L N 4.064 125.091 121.223 -0.327 0.000 2.329 53 L HA 0.508 4.848 4.340 -0.000 0.000 0.279 53 L C -0.755 176.009 176.870 -0.178 0.000 1.014 53 L CA -0.316 54.415 54.840 -0.182 0.000 0.814 53 L CB 1.781 43.768 42.059 -0.120 0.000 1.257 53 L HN 0.634 nan 8.230 nan 0.000 0.424 54 N N 2.748 121.386 118.700 -0.104 0.000 2.370 54 N HA 0.261 5.001 4.740 -0.000 0.000 0.303 54 N C -0.656 174.836 175.510 -0.029 0.000 1.103 54 N CA -0.175 52.831 53.050 -0.073 0.000 0.848 54 N CB 1.574 40.027 38.487 -0.057 0.000 1.235 54 N HN 0.643 nan 8.380 nan 0.000 0.496 55 E N -0.344 119.849 120.200 -0.013 0.000 2.389 55 E HA -0.212 4.138 4.350 -0.000 0.000 0.243 55 E C -0.780 175.842 176.600 0.037 0.000 1.154 55 E CA 0.243 56.652 56.400 0.014 0.000 0.723 55 E CB -1.051 28.660 29.700 0.019 0.000 1.261 55 E HN 0.611 nan 8.360 nan 0.000 0.390 56 A N 1.542 124.379 122.820 0.028 0.000 2.440 56 A HA 0.263 4.583 4.320 -0.000 0.000 0.251 56 A C 0.227 177.881 177.584 0.116 0.000 1.089 56 A CA 0.237 52.315 52.037 0.067 0.000 0.779 56 A CB 0.551 19.557 19.000 0.010 0.000 1.022 56 A HN 0.317 nan 8.150 nan 0.000 0.492 57 E N 1.885 122.207 120.200 0.203 0.000 2.218 57 E HA 0.248 4.598 4.350 -0.000 0.000 0.263 57 E C -0.718 176.062 176.600 0.301 0.000 0.879 57 E CA -0.390 56.136 56.400 0.210 0.000 0.762 57 E CB 0.982 30.842 29.700 0.266 0.000 1.166 57 E HN 0.775 nan 8.360 nan 0.000 0.415 58 E N 3.896 124.199 120.200 0.172 0.000 2.344 58 E HA 0.139 4.489 4.350 -0.000 0.000 0.270 58 E C -1.303 175.231 176.600 -0.109 0.000 1.021 58 E CA -0.072 56.418 56.400 0.150 0.000 0.887 58 E CB 0.493 30.291 29.700 0.163 0.000 0.997 58 E HN 0.270 nan 8.360 nan 0.000 0.429 59 F N 3.408 123.272 119.950 -0.144 0.000 2.493 59 F HA 0.320 4.847 4.527 -0.000 0.000 0.329 59 F C -0.444 175.197 175.800 -0.266 0.000 1.126 59 F CA -0.749 57.164 58.000 -0.146 0.000 0.937 59 F CB 1.779 40.719 39.000 -0.100 0.000 1.146 59 F HN 0.145 nan 8.300 nan 0.000 0.442 60 V N 3.474 123.242 119.914 -0.243 0.000 2.384 60 V HA 0.576 4.696 4.120 -0.000 0.000 0.287 60 V C 0.392 176.411 176.094 -0.125 0.000 1.020 60 V CA -0.746 61.360 62.300 -0.323 0.000 0.850 60 V CB 1.113 32.494 31.823 -0.737 0.000 0.987 60 V HN 0.992 nan 8.190 nan 0.000 0.436 61 A N 4.202 126.981 122.820 -0.068 0.000 2.771 61 A HA -0.047 4.273 4.320 -0.000 0.000 0.294 61 A C 1.727 179.335 177.584 0.041 0.000 1.500 61 A CA 1.525 53.555 52.037 -0.011 0.000 0.829 61 A CB -1.571 17.427 19.000 -0.003 0.000 0.998 61 A HN 2.629 nan 8.150 nan 0.000 0.526 62 G N -4.203 104.651 108.800 0.091 0.000 2.157 62 G HA2 0.061 4.021 3.960 -0.000 0.000 0.239 62 G HA3 0.061 4.021 3.960 -0.000 0.000 0.239 62 G C 0.196 175.265 174.900 0.281 0.000 0.982 62 G CA 0.405 45.607 45.100 0.170 0.000 0.650 62 G HN 1.801 nan 8.290 nan 0.000 0.527 63 V N 1.056 121.087 119.914 0.195 0.000 2.448 63 V HA 0.702 4.822 4.120 -0.000 0.000 0.295 63 V C 0.859 176.928 176.094 -0.042 0.000 1.025 63 V CA -0.087 62.288 62.300 0.124 0.000 0.859 63 V CB 1.714 33.616 31.823 0.131 0.000 0.988 63 V HN 0.587 nan 8.190 nan 0.000 0.431 64 S N 3.393 118.932 115.700 -0.267 0.000 2.525 64 S HA 0.109 4.579 4.470 -0.000 0.000 0.285 64 S C 0.564 175.079 174.600 -0.142 0.000 1.283 64 S CA 0.063 57.889 58.200 -0.623 0.000 1.072 64 S CB -0.153 62.747 63.200 -0.499 0.000 0.867 64 S HN 0.827 nan 8.310 nan 0.000 0.492 65 H N 3.344 122.212 119.070 -0.336 0.000 2.469 65 H HA 0.374 4.930 4.556 -0.000 0.000 0.286 65 H C 0.954 176.209 175.328 -0.123 0.000 1.106 65 H CA -0.125 55.825 56.048 -0.163 0.000 1.055 65 H CB 0.201 29.905 29.762 -0.098 0.000 1.618 65 H HN 0.982 nan 8.280 nan 0.000 0.559 66 G N 0.460 109.223 108.800 -0.062 0.000 2.479 66 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 66 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 66 G C -0.799 174.094 174.900 -0.012 0.000 1.295 66 G CA -0.951 44.130 45.100 -0.032 0.000 0.922 66 G HN 0.105 nan 8.290 nan 0.000 0.582 67 T N 0.861 115.421 114.554 0.010 0.000 2.807 67 T HA 0.691 5.041 4.350 -0.000 0.000 0.279 67 T C 0.475 175.195 174.700 0.034 0.000 0.993 67 T CA -0.344 61.774 62.100 0.030 0.000 0.970 67 T CB 1.310 70.192 68.868 0.024 0.000 0.950 67 T HN 0.613 nan 8.240 nan 0.000 0.441 68 L N 1.111 122.359 121.223 0.041 0.000 2.335 68 L HA 0.758 5.098 4.340 -0.000 0.000 0.268 68 L C 1.455 178.335 176.870 0.016 0.000 1.016 68 L CA -0.871 53.984 54.840 0.025 0.000 0.805 68 L CB 0.973 43.040 42.059 0.012 0.000 1.311 68 L HN 0.785 nan 8.230 nan 0.000 0.456 69 G N -0.889 107.918 108.800 0.011 0.000 2.964 69 G HA2 0.122 4.082 3.960 -0.000 0.000 0.191 69 G HA3 0.122 4.082 3.960 -0.000 0.000 0.191 69 G C -0.141 174.750 174.900 -0.015 0.000 1.978 69 G CA -0.177 44.928 45.100 0.008 0.000 0.861 69 G HN 0.472 nan 8.290 nan 0.000 0.584 70 E N 0.928 121.121 120.200 -0.012 0.000 2.227 70 E HA 0.408 4.758 4.350 -0.000 0.000 0.282 70 E C -0.306 176.249 176.600 -0.074 0.000 1.015 70 E CA -0.163 56.194 56.400 -0.073 0.000 0.823 70 E CB 1.735 31.422 29.700 -0.022 0.000 1.081 70 E HN 0.475 nan 8.360 nan 0.000 0.396 71 I N -1.054 119.392 120.570 -0.205 0.000 2.785 71 I HA 0.553 4.723 4.170 -0.000 0.000 0.302 71 I C -1.046 174.870 176.117 -0.335 0.000 1.069 71 I CA -1.090 60.130 61.300 -0.133 0.000 1.045 71 I CB 1.593 39.490 38.000 -0.172 0.000 1.236 71 I HN 0.117 nan 8.210 nan 0.000 0.429 72 F N 5.127 125.044 119.950 -0.056 0.000 2.403 72 F HA 0.608 5.135 4.527 -0.000 0.000 0.355 72 F C -0.031 175.750 175.800 -0.031 0.000 1.119 72 F CA -0.488 57.494 58.000 -0.029 0.000 1.007 72 F CB 1.461 40.452 39.000 -0.016 0.000 1.194 72 F HN 0.245 nan 8.300 nan 0.000 0.443 73 I N 3.507 124.125 120.570 0.080 0.000 2.607 73 I HA 0.480 4.650 4.170 -0.000 0.000 0.305 73 I C 0.063 176.249 176.117 0.116 0.000 0.995 73 I CA -1.124 60.214 61.300 0.063 0.000 1.148 73 I CB 1.414 39.425 38.000 0.018 0.000 1.323 73 I HN 0.345 nan 8.210 nan 0.000 0.461 74 R N 2.906 123.477 120.500 0.118 0.000 2.294 74 R HA 0.217 4.557 4.340 -0.000 0.000 0.319 74 R C 0.887 177.270 176.300 0.139 0.000 0.984 74 R CA -0.358 55.824 56.100 0.137 0.000 0.861 74 R CB 1.456 31.829 30.300 0.122 0.000 1.104 74 R HN 1.063 nan 8.270 nan 0.000 0.451 75 C N 2.804 122.209 119.300 0.175 0.000 2.336 75 C HA -0.260 4.200 4.460 -0.000 0.000 0.272 75 C C 1.829 176.849 174.990 0.049 0.000 1.160 75 C CA 1.351 60.462 59.018 0.156 0.000 1.783 75 C CB -1.219 26.628 27.740 0.179 0.000 2.050 75 C HN 0.870 nan 8.230 nan 0.000 0.443 76 N N 2.230 120.963 118.700 0.055 0.000 2.089 76 N HA -0.205 4.535 4.740 -0.000 0.000 0.198 76 N C 1.074 176.605 175.510 0.034 0.000 1.017 76 N CA 1.982 55.049 53.050 0.029 0.000 0.880 76 N CB -0.515 38.008 38.487 0.059 0.000 1.042 76 N HN 0.704 nan 8.380 nan 0.000 0.446 77 N N 0.746 119.492 118.700 0.076 0.000 2.521 77 N HA 0.007 4.747 4.740 -0.000 0.000 0.188 77 N C -0.320 175.169 175.510 -0.035 0.000 1.146 77 N CA 0.268 53.373 53.050 0.092 0.000 0.893 77 N CB 0.248 38.842 38.487 0.178 0.000 0.975 77 N HN 0.046 nan 8.380 nan 0.000 0.451 78 V N 1.941 121.827 119.914 -0.047 0.000 2.465 78 V HA 0.096 4.215 4.120 -0.000 0.000 0.279 78 V C 1.261 177.259 176.094 -0.160 0.000 1.045 78 V CA -0.414 61.827 62.300 -0.097 0.000 0.938 78 V CB 1.824 33.635 31.823 -0.019 0.000 0.986 78 V HN 0.004 nan 8.190 nan 0.000 0.467 79 L N 5.640 126.737 121.223 -0.210 0.000 2.185 79 L HA 0.351 4.691 4.340 -0.000 0.000 0.198 79 L C 0.209 177.039 176.870 -0.066 0.000 1.079 79 L CA 1.306 56.042 54.840 -0.172 0.000 0.780 79 L CB 0.100 42.023 42.059 -0.226 0.000 0.955 79 L HN 0.778 nan 8.230 nan 0.000 0.462 80 Y N -2.492 117.767 120.300 -0.068 0.000 2.725 80 Y HA 0.668 5.218 4.550 -0.000 0.000 0.333 80 Y C -1.279 174.636 175.900 0.024 0.000 1.242 80 Y CA -2.379 55.706 58.100 -0.026 0.000 1.059 80 Y CB 0.365 38.803 38.460 -0.037 0.000 1.306 80 Y HN -0.129 nan 8.280 nan 0.000 0.454 81 I N 2.649 123.479 120.570 0.433 0.000 2.545 81 I HA 0.660 4.830 4.170 -0.000 0.000 0.292 81 I C -0.659 175.630 176.117 0.288 0.000 1.040 81 I CA -1.095 60.377 61.300 0.286 0.000 1.068 81 I CB 2.323 40.431 38.000 0.180 0.000 1.251 81 I HN 0.831 nan 8.210 nan 0.000 0.424 82 R N 3.086 123.721 120.500 0.225 0.000 2.912 82 R HA 0.635 4.975 4.340 -0.000 0.000 0.262 82 R C -0.997 175.335 176.300 0.054 0.000 1.057 82 R CA -0.967 55.201 56.100 0.113 0.000 0.981 82 R CB 1.735 32.103 30.300 0.113 0.000 1.201 82 R HN 0.527 nan 8.270 nan 0.000 0.484 83 E N 1.995 122.205 120.200 0.016 0.000 2.115 83 E HA 0.213 4.563 4.350 -0.000 0.000 0.282 83 E C -0.724 175.880 176.600 0.007 0.000 0.987 83 E CA -0.644 55.762 56.400 0.009 0.000 0.797 83 E CB 0.897 30.586 29.700 -0.019 0.000 1.086 83 E HN 0.436 nan 8.360 nan 0.000 0.397 84 L N 6.473 127.701 121.223 0.010 0.000 2.453 84 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 84 L C -1.713 175.156 176.870 -0.002 0.000 1.182 84 L CA -1.851 52.981 54.840 -0.013 0.000 0.858 84 L CB 0.125 42.167 42.059 -0.027 0.000 1.120 84 L HN 0.509 nan 8.230 nan 0.000 0.474 85 P HA -0.006 nan 4.420 nan 0.000 0.260 85 P C -0.389 176.912 177.300 0.001 0.000 1.207 85 P CA -0.123 62.973 63.100 -0.006 0.000 0.780 85 P CB -0.102 31.589 31.700 -0.015 0.000 0.789 86 N N 0.000 118.708 118.700 0.013 0.000 1.763 86 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 86 N CA 0.000 53.060 53.050 0.017 0.000 0.885 86 N CB 0.000 38.498 38.487 0.019 0.000 1.341 86 N HN 0.000 nan 8.380 nan 0.000 0.667