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 1rjz_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHDSMAE PKTVYWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.299 176.300 -0.001 0.000 1.140 0 M CA 0.000 55.300 55.300 0.001 0.000 0.988 0 M CB 0.000 32.612 32.600 0.020 0.000 1.302 1 I N 0.945 121.521 120.570 0.011 0.000 2.918 1 I HA 0.471 4.605 4.170 -0.059 0.000 0.301 1 I C -1.256 174.908 176.117 0.080 0.000 1.312 1 I CA -0.405 60.901 61.300 0.009 0.000 1.007 1 I CB 2.455 40.416 38.000 -0.065 0.000 1.281 1 I HN 0.652 nan 8.210 nan 0.000 0.440 2 Q N 3.606 123.467 119.800 0.102 0.000 2.263 2 Q HA 0.424 4.728 4.340 -0.059 0.000 0.262 2 Q C -1.254 174.840 176.000 0.156 0.000 0.984 2 Q CA -0.791 55.123 55.803 0.185 0.000 0.813 2 Q CB 3.398 32.245 28.738 0.183 0.000 1.299 2 Q HN 0.392 nan 8.270 nan 0.000 0.428 3 K N 1.779 122.295 120.400 0.193 0.000 2.265 3 K HA 0.359 4.644 4.320 -0.059 0.000 0.267 3 K C -0.627 176.009 176.600 0.059 0.000 0.994 3 K CA -0.510 55.852 56.287 0.124 0.000 0.860 3 K CB 1.555 34.142 32.500 0.145 0.000 1.099 3 K HN 0.415 nan 8.250 nan 0.000 0.448 4 T N 6.272 120.850 114.554 0.040 0.000 2.784 4 T HA 0.066 4.380 4.350 -0.059 0.000 0.291 4 T C -2.040 172.656 174.700 -0.005 0.000 0.942 4 T CA -0.961 61.139 62.100 0.001 0.000 1.161 4 T CB 0.034 68.917 68.868 0.025 0.000 0.885 4 T HN 0.383 nan 8.240 nan 0.000 0.534 5 P HA 0.016 nan 4.420 nan 0.000 0.266 5 P C -0.601 176.715 177.300 0.025 0.000 1.195 5 P CA -0.280 62.834 63.100 0.025 0.000 0.768 5 P CB 0.662 32.300 31.700 -0.102 0.000 0.838 6 Q N 2.397 122.223 119.800 0.044 0.000 2.271 6 Q HA 0.531 4.835 4.340 -0.059 0.000 0.258 6 Q C 0.007 176.022 176.000 0.025 0.000 0.936 6 Q CA -0.515 55.302 55.803 0.023 0.000 0.909 6 Q CB 1.646 30.388 28.738 0.007 0.000 1.253 6 Q HN 0.477 nan 8.270 nan 0.000 0.440 7 I N 1.446 122.042 120.570 0.044 0.000 2.436 7 I HA 0.333 4.468 4.170 -0.059 0.000 0.289 7 I C 0.023 176.216 176.117 0.127 0.000 1.010 7 I CA -0.643 60.702 61.300 0.075 0.000 1.098 7 I CB 1.701 39.732 38.000 0.052 0.000 1.266 7 I HN 0.237 nan 8.210 nan 0.000 0.434 8 Q N 4.439 124.369 119.800 0.216 0.000 2.306 8 Q HA 0.704 5.008 4.340 -0.059 0.000 0.265 8 Q C -1.342 174.898 176.000 0.399 0.000 1.022 8 Q CA -0.872 55.110 55.803 0.297 0.000 0.853 8 Q CB 3.510 32.431 28.738 0.305 0.000 1.327 8 Q HN 0.455 nan 8.270 nan 0.000 0.449 9 V N 3.708 123.869 119.914 0.412 0.000 2.482 9 V HA 0.521 4.606 4.120 -0.059 0.000 0.295 9 V C -1.268 175.121 176.094 0.491 0.000 1.026 9 V CA -0.726 61.764 62.300 0.317 0.000 0.856 9 V CB 0.594 32.553 31.823 0.226 0.000 1.001 9 V HN 0.751 nan 8.190 nan 0.000 0.424 10 Y N 1.820 122.189 120.300 0.115 0.000 2.656 10 Y HA 0.792 5.308 4.550 -0.056 0.000 0.334 10 Y C -0.122 175.785 175.900 0.012 0.000 1.179 10 Y CA -1.130 57.083 58.100 0.188 0.000 1.050 10 Y CB 1.201 39.757 38.460 0.160 0.000 1.308 10 Y HN 0.515 nan 8.280 nan 0.000 0.456 11 S N 0.964 116.750 115.700 0.144 0.000 2.632 11 S HA 0.364 4.798 4.470 -0.059 0.000 0.271 11 S C 0.765 175.398 174.600 0.056 0.000 1.260 11 S CA -0.572 57.652 58.200 0.040 0.000 1.010 11 S CB 1.943 65.300 63.200 0.263 0.000 0.965 11 S HN 1.000 nan 8.310 nan 0.000 0.534 12 R N 0.490 120.969 120.500 -0.034 0.000 2.148 12 R HA 0.011 4.315 4.340 -0.059 0.000 0.223 12 R C 0.016 176.069 176.300 -0.412 0.000 1.088 12 R CA 0.928 56.913 56.100 -0.193 0.000 0.985 12 R CB -0.026 30.139 30.300 -0.226 0.000 0.880 12 R HN 0.777 nan 8.270 nan 0.000 0.451 13 H N -0.694 118.420 119.070 0.073 0.000 2.865 13 H HA 0.322 4.842 4.556 -0.060 0.000 0.372 13 H C -2.525 172.865 175.328 0.102 0.000 1.173 13 H CA -2.600 53.487 56.048 0.064 0.000 1.147 13 H CB 1.753 31.530 29.762 0.025 0.000 1.805 13 H HN -0.064 nan 8.280 nan 0.000 0.553 14 P HA -0.012 nan 4.420 nan 0.000 0.261 14 P C -2.291 175.120 177.300 0.184 0.000 1.183 14 P CA -0.661 62.542 63.100 0.171 0.000 0.761 14 P CB -0.216 31.556 31.700 0.119 0.000 0.785 15 P HA 0.006 nan 4.420 nan 0.000 0.264 15 P C -0.495 176.895 177.300 0.151 0.000 1.183 15 P CA 0.656 63.922 63.100 0.276 0.000 0.763 15 P CB 0.727 32.717 31.700 0.483 0.000 0.807 16 E N 2.490 122.745 120.200 0.092 0.000 2.294 16 E HA 0.154 4.468 4.350 -0.059 0.000 0.272 16 E C -0.731 175.883 176.600 0.023 0.000 0.896 16 E CA -0.723 55.706 56.400 0.048 0.000 0.802 16 E CB 0.767 30.480 29.700 0.021 0.000 1.267 16 E HN 0.288 nan 8.360 nan 0.000 0.406 17 N N 2.093 120.818 118.700 0.042 0.000 2.365 17 N HA 0.047 4.751 4.740 -0.059 0.000 0.265 17 N C 0.868 176.380 175.510 0.003 0.000 1.288 17 N CA 1.798 54.870 53.050 0.036 0.000 0.869 17 N CB 1.005 39.522 38.487 0.050 0.000 1.071 17 N HN 0.902 nan 8.380 nan 0.000 0.480 18 G N 1.560 110.352 108.800 -0.014 0.000 2.176 18 G HA2 -0.277 3.648 3.960 -0.059 0.000 0.253 18 G HA3 -0.277 3.648 3.960 -0.059 0.000 0.253 18 G C -0.131 174.735 174.900 -0.057 0.000 0.979 18 G CA 0.012 45.096 45.100 -0.027 0.000 0.641 18 G HN 0.550 nan 8.290 nan 0.000 0.530 19 K N 0.972 121.319 120.400 -0.089 0.000 2.323 19 K HA 0.477 4.761 4.320 -0.059 0.000 0.259 19 K C -2.719 173.773 176.600 -0.180 0.000 0.947 19 K CA -2.145 54.078 56.287 -0.108 0.000 0.819 19 K CB 2.366 34.816 32.500 -0.083 0.000 1.109 19 K HN -0.054 nan 8.250 nan 0.000 0.429 20 P HA -0.074 nan 4.420 nan 0.000 0.264 20 P C -0.594 176.577 177.300 -0.214 0.000 1.179 20 P CA 0.304 63.290 63.100 -0.189 0.000 0.763 20 P CB 0.491 32.124 31.700 -0.111 0.000 0.806 21 N N 1.628 120.171 118.700 -0.262 0.000 3.522 21 N HA 0.515 5.219 4.740 -0.059 0.000 0.328 21 N C -1.665 173.891 175.510 0.077 0.000 1.623 21 N CA -0.431 52.546 53.050 -0.123 0.000 0.812 21 N CB 1.189 39.510 38.487 -0.277 0.000 2.008 21 N HN 0.132 nan 8.380 nan 0.000 0.601 22 I N 1.984 122.688 120.570 0.223 0.000 2.534 22 I HA 0.264 4.398 4.170 -0.059 0.000 0.286 22 I C -1.077 175.066 176.117 0.043 0.000 1.094 22 I CA -0.652 60.752 61.300 0.174 0.000 1.055 22 I CB 2.292 40.328 38.000 0.061 0.000 1.225 22 I HN 0.320 nan 8.210 nan 0.000 0.435 23 L N 7.776 128.857 121.223 -0.236 0.000 2.276 23 L HA 0.491 4.796 4.340 -0.059 0.000 0.286 23 L C -0.358 176.222 176.870 -0.484 0.000 1.061 23 L CA 0.190 54.604 54.840 -0.710 0.000 0.807 23 L CB 0.580 41.737 42.059 -1.503 0.000 1.177 23 L HN 0.471 nan 8.230 nan 0.000 0.429 24 N N 3.261 121.601 118.700 -0.600 0.000 2.430 24 N HA 0.421 5.125 4.740 -0.059 0.000 0.298 24 N C -1.381 173.881 175.510 -0.414 0.000 1.130 24 N CA -0.371 52.350 53.050 -0.547 0.000 0.894 24 N CB 1.907 39.827 38.487 -0.945 0.000 1.209 24 N HN 0.594 nan 8.380 nan 0.000 0.503 25 c N 2.869 121.384 118.600 -0.142 0.000 2.455 25 c HA 0.361 4.895 4.570 -0.059 0.000 0.321 25 c C -1.133 173.091 174.090 0.224 0.000 1.102 25 c CA -0.709 55.637 56.329 0.029 0.000 1.413 25 c CB -1.317 41.186 42.510 -0.011 0.000 1.952 25 c HN 0.628 nan 8.230 nan 0.000 0.428 26 Y N 5.529 125.943 120.300 0.191 0.000 2.367 26 Y HA 0.642 5.154 4.550 -0.064 0.000 0.342 26 Y C -0.396 175.622 175.900 0.197 0.000 0.979 26 Y CA -0.453 57.789 58.100 0.237 0.000 1.161 26 Y CB 1.186 39.847 38.460 0.335 0.000 1.155 26 Y HN 0.515 nan 8.280 nan 0.000 0.503 27 V N 6.566 126.559 119.914 0.132 0.000 2.448 27 V HA 0.612 4.697 4.120 -0.059 0.000 0.295 27 V C -0.116 176.063 176.094 0.142 0.000 1.025 27 V CA -0.389 61.963 62.300 0.087 0.000 0.859 27 V CB 1.547 33.414 31.823 0.074 0.000 0.988 27 V HN 0.881 nan 8.190 nan 0.000 0.431 28 T N 0.789 115.384 114.554 0.069 0.000 2.778 28 T HA 0.526 4.840 4.350 -0.059 0.000 0.293 28 T C -0.331 174.442 174.700 0.122 0.000 1.144 28 T CA -0.597 61.534 62.100 0.052 0.000 1.010 28 T CB 1.954 70.674 68.868 -0.246 0.000 1.325 28 T HN 0.423 nan 8.240 nan 0.000 0.515 29 Q N -0.341 119.471 119.800 0.020 0.000 2.494 29 Q HA -0.145 4.159 4.340 -0.059 0.000 0.272 29 Q C -0.682 175.376 176.000 0.096 0.000 1.145 29 Q CA 0.783 56.606 55.803 0.033 0.000 0.943 29 Q CB -2.324 26.434 28.738 0.034 0.000 1.338 29 Q HN 0.784 nan 8.270 nan 0.000 0.492 30 F N -1.780 118.206 119.950 0.060 0.000 2.522 30 F HA 0.866 5.373 4.527 -0.033 0.000 0.324 30 F C -0.072 175.875 175.800 0.245 0.000 1.077 30 F CA -1.088 56.894 58.000 -0.029 0.000 0.944 30 F CB 1.710 40.522 39.000 -0.314 0.000 1.175 30 F HN 0.028 nan 8.300 nan 0.000 0.468 31 H N 2.265 121.556 119.070 0.368 0.000 3.129 31 H HA 0.330 4.851 4.556 -0.057 0.000 0.342 31 H C -3.154 172.457 175.328 0.470 0.000 1.092 31 H CA -1.678 54.629 56.048 0.432 0.000 1.310 31 H CB 3.117 33.045 29.762 0.277 0.000 1.932 31 H HN 0.536 nan 8.280 nan 0.000 0.507 32 P HA 0.100 nan 4.420 nan 0.000 0.273 32 P C -2.149 175.194 177.300 0.071 0.000 1.250 32 P CA -1.031 62.127 63.100 0.096 0.000 0.793 32 P CB 0.876 32.626 31.700 0.083 0.000 1.011 33 P HA -0.144 nan 4.420 nan 0.000 0.220 33 P C 0.589 177.861 177.300 -0.046 0.000 1.148 33 P CA 1.333 64.155 63.100 -0.464 0.000 0.803 33 P CB -0.413 30.584 31.700 -1.171 0.000 0.782 34 H N 0.666 119.647 119.070 -0.148 0.000 2.929 34 H HA 0.413 4.939 4.556 -0.051 0.000 0.317 34 H C -0.324 174.895 175.328 -0.183 0.000 1.031 34 H CA 0.236 56.195 56.048 -0.148 0.000 1.466 34 H CB -0.414 29.248 29.762 -0.166 0.000 1.482 34 H HN -0.009 nan 8.280 nan 0.000 0.561 35 I N 3.958 124.065 120.570 -0.771 0.000 2.842 35 I HA 0.248 4.382 4.170 -0.059 0.000 0.297 35 I C -1.393 174.395 176.117 -0.549 0.000 1.380 35 I CA -0.634 60.291 61.300 -0.626 0.000 1.018 35 I CB 1.909 39.569 38.000 -0.566 0.000 1.311 35 I HN 0.700 nan 8.210 nan 0.000 0.439 36 E N 7.235 127.199 120.200 -0.393 0.000 2.155 36 E HA 0.531 4.845 4.350 -0.059 0.000 0.264 36 E C -1.258 175.237 176.600 -0.174 0.000 0.886 36 E CA -0.446 55.809 56.400 -0.241 0.000 0.752 36 E CB 2.147 31.748 29.700 -0.165 0.000 1.133 36 E HN 0.376 nan 8.360 nan 0.000 0.414 37 I N 2.895 123.378 120.570 -0.145 0.000 2.362 37 I HA 0.236 4.370 4.170 -0.059 0.000 0.289 37 I C -0.190 175.873 176.117 -0.090 0.000 0.994 37 I CA -0.589 60.641 61.300 -0.115 0.000 1.158 37 I CB 1.347 39.285 38.000 -0.102 0.000 1.315 37 I HN 0.323 nan 8.210 nan 0.000 0.451 38 Q N 6.682 126.431 119.800 -0.083 0.000 2.353 38 Q HA 0.617 4.922 4.340 -0.059 0.000 0.268 38 Q C -1.109 174.843 176.000 -0.079 0.000 1.045 38 Q CA -0.749 55.009 55.803 -0.074 0.000 0.811 38 Q CB 3.321 32.021 28.738 -0.064 0.000 1.305 38 Q HN 0.573 nan 8.270 nan 0.000 0.447 39 M N 3.576 123.130 119.600 -0.076 0.000 2.205 39 M HA 0.482 4.927 4.480 -0.059 0.000 0.344 39 M C -1.002 175.264 176.300 -0.056 0.000 1.085 39 M CA -0.453 54.799 55.300 -0.079 0.000 1.001 39 M CB 1.122 33.663 32.600 -0.097 0.000 1.626 39 M HN 0.375 nan 8.290 nan 0.000 0.442 40 L N 2.455 123.645 121.223 -0.055 0.000 2.319 40 L HA 0.671 4.975 4.340 -0.059 0.000 0.267 40 L C -0.363 176.475 176.870 -0.054 0.000 1.011 40 L CA -0.893 53.919 54.840 -0.048 0.000 0.818 40 L CB 1.835 43.857 42.059 -0.063 0.000 1.316 40 L HN 0.588 nan 8.230 nan 0.000 0.432 41 K N 1.864 122.202 120.400 -0.102 0.000 2.640 41 K HA 0.281 4.565 4.320 -0.059 0.000 0.245 41 K C -0.677 175.808 176.600 -0.192 0.000 0.962 41 K CA -0.434 55.688 56.287 -0.275 0.000 0.896 41 K CB 0.593 32.951 32.500 -0.237 0.000 1.147 41 K HN 0.690 nan 8.250 nan 0.000 0.445 42 N N 3.051 121.646 118.700 -0.175 0.000 2.735 42 N HA -0.215 4.489 4.740 -0.059 0.000 0.248 42 N C 0.537 176.035 175.510 -0.019 0.000 1.083 42 N CA 1.537 54.546 53.050 -0.069 0.000 0.703 42 N CB -1.017 37.424 38.487 -0.078 0.000 1.005 42 N HN 1.127 nan 8.380 nan 0.000 0.550 43 G N -1.031 107.769 108.800 0.001 0.000 2.299 43 G HA2 -0.354 3.570 3.960 -0.059 0.000 0.237 43 G HA3 -0.354 3.570 3.960 -0.059 0.000 0.237 43 G C 0.041 174.936 174.900 -0.009 0.000 1.027 43 G CA 0.725 45.834 45.100 0.014 0.000 0.619 43 G HN 0.462 nan 8.290 nan 0.000 0.513 44 K N 1.463 121.849 120.400 -0.023 0.000 2.285 44 K HA 0.448 4.733 4.320 -0.059 0.000 0.286 44 K C 0.471 177.056 176.600 -0.025 0.000 1.072 44 K CA -0.444 55.830 56.287 -0.021 0.000 0.913 44 K CB 1.390 33.879 32.500 -0.018 0.000 1.067 44 K HN 0.379 nan 8.250 nan 0.000 0.479 45 K N 3.597 123.984 120.400 -0.022 0.000 2.578 45 K HA -0.103 4.182 4.320 -0.059 0.000 0.279 45 K C -0.508 176.081 176.600 -0.019 0.000 0.983 45 K CA 0.407 56.679 56.287 -0.025 0.000 1.078 45 K CB 0.253 32.738 32.500 -0.024 0.000 0.852 45 K HN 0.491 nan 8.250 nan 0.000 0.490 46 I N 7.394 127.952 120.570 -0.020 0.000 2.365 46 I HA 0.130 4.264 4.170 -0.059 0.000 0.291 46 I C -1.659 174.447 176.117 -0.018 0.000 1.004 46 I CA -2.343 58.952 61.300 -0.008 0.000 1.311 46 I CB 1.512 39.512 38.000 -0.000 0.000 1.401 46 I HN 0.700 nan 8.210 nan 0.000 0.491 47 P HA -0.029 nan 4.420 nan 0.000 0.206 47 P C -0.296 176.989 177.300 -0.026 0.000 1.212 47 P CA 0.721 63.811 63.100 -0.017 0.000 0.919 47 P CB 0.162 31.858 31.700 -0.008 0.000 0.755 48 K N 0.600 120.989 120.400 -0.019 0.000 2.163 48 K HA 0.164 4.449 4.320 -0.059 0.000 0.267 48 K C -0.890 175.676 176.600 -0.057 0.000 1.098 48 K CA 0.178 56.447 56.287 -0.030 0.000 1.062 48 K CB -0.591 31.902 32.500 -0.012 0.000 1.033 48 K HN -0.069 nan 8.250 nan 0.000 0.396 49 V N 4.042 123.906 119.914 -0.084 0.000 2.340 49 V HA 0.090 4.174 4.120 -0.059 0.000 0.277 49 V C -0.184 175.797 176.094 -0.190 0.000 1.017 49 V CA -0.883 61.337 62.300 -0.134 0.000 0.820 49 V CB 1.031 32.789 31.823 -0.108 0.000 1.028 49 V HN 0.623 nan 8.190 nan 0.000 0.436 50 E N 5.107 125.112 120.200 -0.325 0.000 2.338 50 E HA 0.456 4.770 4.350 -0.059 0.000 0.272 50 E C -0.540 175.810 176.600 -0.417 0.000 1.029 50 E CA -0.111 56.057 56.400 -0.386 0.000 0.872 50 E CB 1.001 30.406 29.700 -0.493 0.000 1.015 50 E HN 0.473 nan 8.360 nan 0.000 0.417 51 M N 2.127 121.622 119.600 -0.175 0.000 2.321 51 M HA 0.209 4.653 4.480 -0.059 0.000 0.315 51 M C -0.124 176.201 176.300 0.042 0.000 1.052 51 M CA -0.765 54.500 55.300 -0.058 0.000 0.936 51 M CB 1.937 34.519 32.600 -0.030 0.000 1.639 51 M HN 0.562 nan 8.290 nan 0.000 0.433 52 S N 1.626 117.401 115.700 0.124 0.000 2.593 52 S HA 0.211 4.645 4.470 -0.059 0.000 0.269 52 S C 0.009 174.682 174.600 0.121 0.000 1.334 52 S CA -0.616 57.676 58.200 0.153 0.000 1.015 52 S CB 0.832 64.153 63.200 0.201 0.000 0.912 52 S HN 0.647 nan 8.310 nan 0.000 0.541 53 D N 0.643 121.106 120.400 0.104 0.000 2.364 53 D HA 0.041 4.645 4.640 -0.059 0.000 0.236 53 D C 0.000 176.355 176.300 0.091 0.000 1.221 53 D CA 0.550 54.599 54.000 0.082 0.000 0.891 53 D CB 0.385 41.225 40.800 0.067 0.000 1.190 53 D HN 0.591 nan 8.370 nan 0.000 0.449 54 M N 0.599 120.246 119.600 0.078 0.000 2.409 54 M HA 0.221 4.666 4.480 -0.059 0.000 0.329 54 M C -0.799 175.504 176.300 0.006 0.000 1.180 54 M CA 0.042 55.388 55.300 0.076 0.000 1.053 54 M CB 1.042 33.715 32.600 0.121 0.000 1.586 54 M HN 0.196 nan 8.290 nan 0.000 0.461 55 S N 2.333 117.913 115.700 -0.200 0.000 2.638 55 S HA 0.772 5.206 4.470 -0.059 0.000 0.274 55 S C -1.500 172.736 174.600 -0.606 0.000 1.157 55 S CA -0.712 57.244 58.200 -0.407 0.000 0.826 55 S CB 1.759 64.607 63.200 -0.587 0.000 1.139 55 S HN 0.646 nan 8.310 nan 0.000 0.474 56 F N 0.088 119.705 119.950 -0.556 0.000 2.578 56 F HA 0.851 5.341 4.527 -0.062 0.000 0.311 56 F C -0.088 175.580 175.800 -0.219 0.000 1.094 56 F CA -0.893 56.736 58.000 -0.617 0.000 0.923 56 F CB 0.871 39.214 39.000 -1.094 0.000 1.230 56 F HN 0.600 nan 8.300 nan 0.000 0.450 57 S N 2.013 117.804 115.700 0.152 0.000 2.686 57 S HA 0.355 4.790 4.470 -0.059 0.000 0.270 57 S C 0.944 175.537 174.600 -0.011 0.000 1.194 57 S CA -0.769 57.483 58.200 0.086 0.000 0.990 57 S CB 1.100 64.365 63.200 0.109 0.000 1.029 57 S HN 0.733 nan 8.310 nan 0.000 0.560 58 K N 1.070 121.388 120.400 -0.136 0.000 2.189 58 K HA -0.190 4.094 4.320 -0.059 0.000 0.207 58 K C 0.935 177.232 176.600 -0.506 0.000 1.046 58 K CA 2.028 58.142 56.287 -0.288 0.000 0.928 58 K CB -0.865 31.503 32.500 -0.219 0.000 0.720 58 K HN 0.916 nan 8.250 nan 0.000 0.458 59 D N -2.298 117.907 120.400 -0.325 0.000 2.370 59 D HA -0.062 4.542 4.640 -0.059 0.000 0.230 59 D C 0.232 176.416 176.300 -0.194 0.000 1.143 59 D CA -0.232 53.557 54.000 -0.352 0.000 0.834 59 D CB -0.584 40.141 40.800 -0.124 0.000 0.944 59 D HN 0.351 nan 8.370 nan 0.000 0.504 60 W N -0.496 120.799 121.300 -0.009 0.000 1.283 60 W HA -0.342 4.281 4.660 -0.062 0.000 0.230 60 W C 0.736 177.053 176.519 -0.335 0.000 0.951 60 W CA 0.522 57.725 57.345 -0.237 0.000 0.385 60 W CB -2.083 27.259 29.460 -0.197 0.000 1.950 60 W HN 0.230 nan 8.180 nan 0.000 1.334 61 S N 1.189 116.910 115.700 0.035 0.000 2.585 61 S HA 0.528 4.962 4.470 -0.059 0.000 0.273 61 S C -0.358 174.008 174.600 -0.390 0.000 1.339 61 S CA -0.457 57.709 58.200 -0.056 0.000 1.028 61 S CB 0.720 63.935 63.200 0.025 0.000 0.906 61 S HN 0.079 nan 8.310 nan 0.000 0.528 62 F N 1.305 120.995 119.950 -0.434 0.000 2.399 62 F HA 0.625 5.117 4.527 -0.058 0.000 0.328 62 F C 0.077 175.344 175.800 -0.889 0.000 1.084 62 F CA -0.768 56.804 58.000 -0.713 0.000 1.053 62 F CB 1.092 39.544 39.000 -0.914 0.000 1.209 62 F HN 0.758 nan 8.300 nan 0.000 0.502 63 Y N 0.590 120.767 120.300 -0.206 0.000 2.562 63 Y HA 0.842 5.354 4.550 -0.063 0.000 0.345 63 Y C -1.549 174.500 175.900 0.248 0.000 1.045 63 Y CA -1.984 56.121 58.100 0.007 0.000 1.028 63 Y CB 1.469 39.896 38.460 -0.055 0.000 1.297 63 Y HN 0.663 nan 8.280 nan 0.000 0.463 64 I N 2.742 123.639 120.570 0.545 0.000 2.908 64 I HA 0.557 4.691 4.170 -0.059 0.000 0.300 64 I C -2.299 174.106 176.117 0.479 0.000 1.385 64 I CA -1.194 60.376 61.300 0.450 0.000 1.004 64 I CB 2.396 40.608 38.000 0.354 0.000 1.309 64 I HN 0.834 nan 8.210 nan 0.000 0.449 65 L N 6.500 127.963 121.223 0.400 0.000 2.356 65 L HA 0.893 5.198 4.340 -0.059 0.000 0.277 65 L C -0.903 176.106 176.870 0.230 0.000 0.996 65 L CA -0.017 55.037 54.840 0.357 0.000 0.822 65 L CB 1.507 43.740 42.059 0.290 0.000 1.256 65 L HN 0.628 nan 8.230 nan 0.000 0.413 66 A N 3.503 126.410 122.820 0.146 0.000 2.330 66 A HA 0.821 5.105 4.320 -0.059 0.000 0.327 66 A C -1.302 176.276 177.584 -0.010 0.000 1.155 66 A CA -0.298 51.745 52.037 0.008 0.000 0.803 66 A CB 0.483 19.464 19.000 -0.032 0.000 1.208 66 A HN 1.006 nan 8.150 nan 0.000 0.477 67 H N -1.239 117.788 119.070 -0.072 0.000 3.016 67 H HA 0.870 5.396 4.556 -0.050 0.000 0.362 67 H C -0.689 174.579 175.328 -0.099 0.000 1.233 67 H CA -0.300 55.674 56.048 -0.123 0.000 1.124 67 H CB 1.686 31.378 29.762 -0.116 0.000 1.850 67 H HN 0.587 nan 8.280 nan 0.000 0.549 68 T N 0.111 114.643 114.554 -0.038 0.000 2.868 68 T HA 0.328 4.642 4.350 -0.059 0.000 0.306 68 T C -1.100 173.628 174.700 0.046 0.000 1.224 68 T CA -0.839 61.242 62.100 -0.031 0.000 1.012 68 T CB 1.484 70.301 68.868 -0.084 0.000 1.221 68 T HN 0.768 nan 8.240 nan 0.000 0.499 69 E N 1.278 121.531 120.200 0.089 0.000 2.345 69 E HA 0.659 4.973 4.350 -0.059 0.000 0.259 69 E C -0.899 175.844 176.600 0.238 0.000 1.117 69 E CA -0.540 55.946 56.400 0.143 0.000 0.913 69 E CB 0.876 30.628 29.700 0.085 0.000 1.057 69 E HN 0.504 nan 8.360 nan 0.000 0.432 70 F N -2.463 117.419 119.950 -0.114 0.000 2.767 70 F HA 0.269 4.768 4.527 -0.046 0.000 0.317 70 F C -1.675 174.049 175.800 -0.126 0.000 1.119 70 F CA -0.955 56.966 58.000 -0.130 0.000 0.971 70 F CB 0.757 39.570 39.000 -0.312 0.000 1.251 70 F HN 0.160 nan 8.300 nan 0.000 0.450 71 T N 5.269 119.604 114.554 -0.366 0.000 2.963 71 T HA 0.448 4.762 4.350 -0.059 0.000 0.343 71 T C -2.634 171.878 174.700 -0.314 0.000 1.146 71 T CA -1.103 60.736 62.100 -0.436 0.000 1.016 71 T CB 1.039 69.810 68.868 -0.163 0.000 1.046 71 T HN 0.557 nan 8.240 nan 0.000 0.496 72 P HA 0.191 nan 4.420 nan 0.000 0.270 72 P C -0.223 177.160 177.300 0.139 0.000 1.227 72 P CA -0.034 63.083 63.100 0.028 0.000 0.788 72 P CB 0.680 32.461 31.700 0.135 0.000 0.926 73 T N -3.515 111.204 114.554 0.275 0.000 2.787 73 T HA 0.236 4.550 4.350 -0.059 0.000 0.297 73 T C 0.915 175.734 174.700 0.197 0.000 1.221 73 T CA -0.519 61.688 62.100 0.180 0.000 1.006 73 T CB 1.409 70.366 68.868 0.148 0.000 1.328 73 T HN 0.264 nan 8.240 nan 0.000 0.509 74 E N 0.678 120.954 120.200 0.127 0.000 2.118 74 E HA -0.100 4.214 4.350 -0.059 0.000 0.195 74 E C 1.832 178.497 176.600 0.108 0.000 0.992 74 E CA 2.563 59.024 56.400 0.102 0.000 0.804 74 E CB -0.501 29.237 29.700 0.064 0.000 0.741 74 E HN 0.857 nan 8.360 nan 0.000 0.458 75 T N -2.950 111.674 114.554 0.115 0.000 3.010 75 T HA 0.172 4.486 4.350 -0.059 0.000 0.257 75 T C 0.291 175.063 174.700 0.120 0.000 1.020 75 T CA -0.422 61.737 62.100 0.099 0.000 0.938 75 T CB 0.087 68.992 68.868 0.062 0.000 1.049 75 T HN -0.150 nan 8.240 nan 0.000 0.522 76 D N 2.767 123.273 120.400 0.177 0.000 2.399 76 D HA 0.307 4.911 4.640 -0.059 0.000 0.241 76 D C -0.261 176.147 176.300 0.180 0.000 1.133 76 D CA 0.636 54.718 54.000 0.136 0.000 0.890 76 D CB 1.302 42.222 40.800 0.200 0.000 1.201 76 D HN 0.180 nan 8.370 nan 0.000 0.432 77 T N 1.917 116.463 114.554 -0.014 0.000 2.829 77 T HA 0.463 4.777 4.350 -0.059 0.000 0.280 77 T C -0.706 173.927 174.700 -0.112 0.000 0.999 77 T CA -0.465 61.705 62.100 0.116 0.000 0.983 77 T CB 0.590 69.530 68.868 0.121 0.000 0.968 77 T HN 0.121 nan 8.240 nan 0.000 0.446 78 Y N 0.630 121.119 120.300 0.315 0.000 2.570 78 Y HA 0.791 5.300 4.550 -0.070 0.000 0.345 78 Y C 0.173 176.149 175.900 0.127 0.000 1.014 78 Y CA -0.990 57.190 58.100 0.133 0.000 1.063 78 Y CB 2.056 40.470 38.460 -0.077 0.000 1.272 78 Y HN 0.879 nan 8.280 nan 0.000 0.477 79 A N 0.205 123.071 122.820 0.077 0.000 2.601 79 A HA 0.637 4.922 4.320 -0.059 0.000 0.291 79 A C -1.973 175.525 177.584 -0.143 0.000 1.075 79 A CA -0.763 51.182 52.037 -0.153 0.000 0.671 79 A CB 1.031 19.644 19.000 -0.644 0.000 1.277 79 A HN 0.868 nan 8.150 nan 0.000 0.417 80 c N 0.910 119.416 118.600 -0.157 0.000 2.408 80 c HA 0.872 5.406 4.570 -0.059 0.000 0.321 80 c C -0.056 173.958 174.090 -0.127 0.000 1.245 80 c CA -0.436 55.824 56.329 -0.114 0.000 1.523 80 c CB 0.628 43.097 42.510 -0.067 0.000 2.178 80 c HN 0.972 nan 8.230 nan 0.000 0.488 81 R N 4.434 124.869 120.500 -0.109 0.000 2.494 81 R HA 0.820 5.124 4.340 -0.059 0.000 0.305 81 R C -1.796 174.455 176.300 -0.082 0.000 0.959 81 R CA -0.366 55.677 56.100 -0.096 0.000 0.864 81 R CB 1.539 31.786 30.300 -0.089 0.000 1.159 81 R HN 0.638 nan 8.270 nan 0.000 0.446 82 V N 4.356 124.225 119.914 -0.074 0.000 2.588 82 V HA 0.385 4.470 4.120 -0.059 0.000 0.304 82 V C -0.660 175.397 176.094 -0.062 0.000 1.042 82 V CA -0.837 61.411 62.300 -0.087 0.000 0.877 82 V CB 1.868 33.630 31.823 -0.101 0.000 0.996 82 V HN 0.711 nan 8.190 nan 0.000 0.425 83 K N 3.839 124.195 120.400 -0.074 0.000 2.307 83 K HA 0.521 4.806 4.320 -0.059 0.000 0.263 83 K C -1.283 175.296 176.600 -0.036 0.000 0.973 83 K CA -0.581 55.682 56.287 -0.041 0.000 0.846 83 K CB 0.820 33.293 32.500 -0.045 0.000 1.100 83 K HN 0.883 nan 8.250 nan 0.000 0.438 84 H N 3.154 122.170 119.070 -0.090 0.000 2.894 84 H HA 0.122 4.637 4.556 -0.068 0.000 0.367 84 H C -0.182 175.143 175.328 -0.004 0.000 1.144 84 H CA -0.412 55.587 56.048 -0.083 0.000 1.180 84 H CB 1.891 31.584 29.762 -0.115 0.000 1.758 84 H HN 0.751 nan 8.280 nan 0.000 0.541 85 D N 1.979 122.249 120.400 -0.216 0.000 2.322 85 D HA -0.163 4.442 4.640 -0.059 0.000 0.210 85 D C 1.640 178.023 176.300 0.138 0.000 0.983 85 D CA 1.614 55.593 54.000 -0.035 0.000 0.902 85 D CB 0.145 40.883 40.800 -0.103 0.000 0.905 85 D HN 0.543 nan 8.370 nan 0.000 0.483 86 S N -0.829 115.096 115.700 0.376 0.000 2.522 86 S HA 0.022 4.456 4.470 -0.059 0.000 0.227 86 S C 0.969 175.660 174.600 0.152 0.000 0.986 86 S CA 0.042 58.404 58.200 0.271 0.000 0.929 86 S CB 0.052 63.424 63.200 0.287 0.000 0.769 86 S HN 0.120 nan 8.310 nan 0.000 0.529 87 M N 0.310 119.991 119.600 0.136 0.000 2.464 87 M HA 0.653 5.097 4.480 -0.059 0.000 0.308 87 M C 1.037 177.371 176.300 0.058 0.000 1.127 87 M CA -0.488 54.860 55.300 0.080 0.000 0.913 87 M CB 2.008 34.649 32.600 0.068 0.000 1.689 87 M HN 0.035 nan 8.290 nan 0.000 0.445 88 A N 1.466 124.312 122.820 0.043 0.000 1.835 88 A HA -0.063 4.221 4.320 -0.059 0.000 0.215 88 A C 0.865 178.465 177.584 0.027 0.000 1.199 88 A CA 1.466 53.523 52.037 0.032 0.000 0.615 88 A CB -0.164 18.852 19.000 0.027 0.000 0.838 88 A HN 0.857 nan 8.150 nan 0.000 0.444 89 E N -0.423 119.793 120.200 0.026 0.000 2.222 89 E HA 0.460 4.774 4.350 -0.059 0.000 0.267 89 E C -2.703 173.909 176.600 0.020 0.000 0.963 89 E CA -2.582 53.831 56.400 0.021 0.000 0.837 89 E CB 1.135 30.848 29.700 0.021 0.000 1.183 89 E HN 0.096 nan 8.360 nan 0.000 0.403 90 P HA 0.067 nan 4.420 nan 0.000 0.269 90 P C -1.377 175.924 177.300 0.003 0.000 1.215 90 P CA -0.072 63.028 63.100 0.001 0.000 0.780 90 P CB 0.481 32.175 31.700 -0.011 0.000 0.898 91 K N 1.304 121.700 120.400 -0.006 0.000 2.206 91 K HA 0.477 4.762 4.320 -0.059 0.000 0.264 91 K C -0.971 175.611 176.600 -0.030 0.000 0.967 91 K CA -0.168 56.117 56.287 -0.003 0.000 0.844 91 K CB 0.363 32.864 32.500 0.003 0.000 1.099 91 K HN 0.289 nan 8.250 nan 0.000 0.441 92 T N 3.326 117.861 114.554 -0.031 0.000 2.797 92 T HA 0.489 4.803 4.350 -0.059 0.000 0.279 92 T C -1.023 173.613 174.700 -0.107 0.000 0.991 92 T CA -0.671 61.359 62.100 -0.117 0.000 0.979 92 T CB 1.158 69.929 68.868 -0.163 0.000 0.943 92 T HN 0.274 nan 8.240 nan 0.000 0.444 93 V N 3.993 123.816 119.914 -0.152 0.000 2.487 93 V HA 0.426 4.511 4.120 -0.059 0.000 0.298 93 V C -1.017 175.008 176.094 -0.115 0.000 1.028 93 V CA -1.035 61.245 62.300 -0.033 0.000 0.860 93 V CB 0.988 32.833 31.823 0.037 0.000 0.991 93 V HN 0.798 nan 8.190 nan 0.000 0.427 94 Y N 2.101 122.469 120.300 0.114 0.000 2.320 94 Y HA 0.354 4.883 4.550 -0.035 0.000 0.324 94 Y C 0.047 176.085 175.900 0.230 0.000 1.190 94 Y CA -0.115 58.079 58.100 0.156 0.000 1.215 94 Y CB 1.043 39.571 38.460 0.114 0.000 1.221 94 Y HN 0.759 nan 8.280 nan 0.000 0.486 95 W N 4.749 126.179 121.300 0.216 0.000 2.266 95 W HA 0.207 4.833 4.660 -0.057 0.000 0.317 95 W C -0.798 175.826 176.519 0.176 0.000 1.310 95 W CA -0.670 56.772 57.345 0.161 0.000 1.207 95 W CB 0.428 29.967 29.460 0.131 0.000 1.199 95 W HN 0.383 nan 8.180 nan 0.000 0.544 96 D N 5.320 125.583 120.400 -0.229 0.000 2.408 96 D HA 0.214 4.818 4.640 -0.059 0.000 0.243 96 D C 1.165 177.016 176.300 -0.749 0.000 1.075 96 D CA -0.381 53.385 54.000 -0.390 0.000 0.832 96 D CB 1.392 42.122 40.800 -0.116 0.000 1.162 96 D HN 0.558 nan 8.370 nan 0.000 0.515 97 R N 1.805 121.768 120.500 -0.894 0.000 2.105 97 R HA -0.099 4.206 4.340 -0.059 0.000 0.239 97 R C 0.034 176.196 176.300 -0.231 0.000 1.135 97 R CA 1.082 56.761 56.100 -0.700 0.000 0.967 97 R CB 0.234 30.240 30.300 -0.489 0.000 0.861 97 R HN 0.486 nan 8.270 nan 0.000 0.442 98 D N -0.021 120.275 120.400 -0.173 0.000 2.676 98 D HA 0.136 4.740 4.640 -0.059 0.000 0.239 98 D C 0.230 176.511 176.300 -0.031 0.000 1.213 98 D CA 0.476 54.434 54.000 -0.069 0.000 0.835 98 D CB 0.266 41.030 40.800 -0.061 0.000 1.009 98 D HN 0.190 nan 8.370 nan 0.000 0.479 99 M N 0.000 119.597 119.600 -0.005 0.000 2.572 99 M HA 0.000 4.444 4.480 -0.059 0.000 0.227 99 M CA 0.000 55.326 55.300 0.044 0.000 0.988 99 M CB 0.000 32.619 32.600 0.031 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411