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 2rnt_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 2 c N 1.180 119.762 118.600 -0.030 0.000 2.388 2 c HA 0.473 5.044 4.570 0.002 0.000 0.362 2 c C 1.287 175.343 174.090 -0.057 0.000 1.266 2 c CA -0.325 55.991 56.329 -0.021 0.000 2.028 2 c CB 0.405 42.907 42.510 -0.014 0.000 2.440 2 c HN 0.876 nan 8.230 nan 0.000 0.547 3 D N 0.044 120.408 120.400 -0.060 0.000 2.183 3 D HA -0.011 4.631 4.640 0.002 0.000 0.203 3 D C -0.298 175.682 176.300 -0.532 0.000 0.969 3 D CA 1.674 55.517 54.000 -0.261 0.000 0.842 3 D CB 0.162 40.849 40.800 -0.189 0.000 0.957 3 D HN 0.682 nan 8.370 nan 0.000 0.484 4 Y N -0.669 119.668 120.300 0.062 0.000 2.421 4 Y HA 0.326 4.878 4.550 0.002 0.000 0.339 4 Y C -0.249 175.702 175.900 0.085 0.000 0.996 4 Y CA -0.798 57.348 58.100 0.078 0.000 1.046 4 Y CB 2.252 40.781 38.460 0.116 0.000 1.226 4 Y HN -0.430 nan 8.280 nan 0.000 0.445 5 T N 2.599 117.259 114.554 0.176 0.000 2.791 5 T HA 0.335 4.687 4.350 0.002 0.000 0.288 5 T C -0.913 173.856 174.700 0.115 0.000 0.999 5 T CA -0.452 61.703 62.100 0.093 0.000 0.952 5 T CB 0.186 69.073 68.868 0.032 0.000 0.938 5 T HN 0.669 nan 8.240 nan 0.000 0.444 6 c N 4.323 122.995 118.600 0.120 0.000 2.248 6 c HA 0.751 5.322 4.570 0.002 0.000 0.320 6 c C 1.625 175.760 174.090 0.076 0.000 1.065 6 c CA -0.091 56.315 56.329 0.129 0.000 1.558 6 c CB -1.314 41.331 42.510 0.227 0.000 1.787 6 c HN 1.298 nan 8.230 nan 0.000 0.426 7 G N 3.533 112.368 108.800 0.059 0.000 2.559 7 G HA2 -0.274 3.687 3.960 0.002 0.000 0.282 7 G HA3 -0.274 3.687 3.960 0.002 0.000 0.282 7 G C 1.048 175.956 174.900 0.014 0.000 1.177 7 G CA 0.508 45.632 45.100 0.040 0.000 0.960 7 G HN 0.563 nan 8.290 nan 0.000 0.540 8 S N 1.747 117.446 115.700 -0.002 0.000 2.535 8 S HA 0.227 4.698 4.470 0.002 0.000 0.214 8 S C 0.581 175.138 174.600 -0.072 0.000 0.980 8 S CA 0.043 58.227 58.200 -0.027 0.000 0.907 8 S CB 0.078 63.267 63.200 -0.018 0.000 0.790 8 S HN 0.548 nan 8.310 nan 0.000 0.510 9 N N 1.525 120.167 118.700 -0.096 0.000 2.472 9 N HA 0.237 4.979 4.740 0.002 0.000 0.277 9 N C -0.933 174.339 175.510 -0.397 0.000 1.081 9 N CA -0.155 52.734 53.050 -0.268 0.000 0.973 9 N CB 1.184 39.529 38.487 -0.236 0.000 1.105 9 N HN 0.148 nan 8.380 nan 0.000 0.470 10 c N 4.671 122.982 118.600 -0.482 0.000 2.281 10 c HA 0.588 5.159 4.570 0.002 0.000 0.325 10 c C -0.980 172.833 174.090 -0.462 0.000 1.282 10 c CA -0.568 55.557 56.329 -0.340 0.000 1.640 10 c CB -1.574 40.834 42.510 -0.170 0.000 2.288 10 c HN 0.639 nan 8.230 nan 0.000 0.507 11 Y N 3.573 123.922 120.300 0.081 0.000 2.499 11 Y HA 0.566 5.118 4.550 0.003 0.000 0.347 11 Y C 0.710 176.688 175.900 0.129 0.000 0.987 11 Y CA -0.553 57.605 58.100 0.096 0.000 1.044 11 Y CB 2.050 40.574 38.460 0.107 0.000 1.245 11 Y HN 0.733 nan 8.280 nan 0.000 0.461 12 S N -0.553 115.310 115.700 0.271 0.000 2.745 12 S HA 0.315 4.786 4.470 0.002 0.000 0.292 12 S C 0.691 175.425 174.600 0.223 0.000 1.133 12 S CA -0.566 57.742 58.200 0.180 0.000 0.998 12 S CB 1.559 64.821 63.200 0.104 0.000 1.087 12 S HN 0.646 nan 8.310 nan 0.000 0.551 13 S N 1.416 117.219 115.700 0.172 0.000 2.387 13 S HA -0.157 4.314 4.470 0.002 0.000 0.230 13 S C 2.264 176.927 174.600 0.105 0.000 1.035 13 S CA 1.735 60.041 58.200 0.177 0.000 1.014 13 S CB -0.833 62.428 63.200 0.102 0.000 0.836 13 S HN 0.923 nan 8.310 nan 0.000 0.466 14 S N 1.991 117.739 115.700 0.079 0.000 2.368 14 S HA -0.162 4.309 4.470 0.002 0.000 0.225 14 S C 1.417 176.049 174.600 0.053 0.000 1.030 14 S CA 1.240 59.471 58.200 0.051 0.000 0.999 14 S CB -0.564 62.662 63.200 0.043 0.000 0.844 14 S HN 0.374 nan 8.310 nan 0.000 0.459 15 D N 1.547 121.999 120.400 0.086 0.000 2.123 15 D HA -0.053 4.589 4.640 0.002 0.000 0.196 15 D C 2.195 178.496 176.300 0.001 0.000 0.992 15 D CA 1.258 55.309 54.000 0.085 0.000 0.833 15 D CB -0.511 40.407 40.800 0.197 0.000 0.954 15 D HN 0.355 nan 8.370 nan 0.000 0.455 16 V N 0.962 120.862 119.914 -0.022 0.000 2.270 16 V HA -0.212 3.909 4.120 0.002 0.000 0.245 16 V C 2.591 178.640 176.094 -0.074 0.000 1.043 16 V CA 1.634 63.862 62.300 -0.119 0.000 1.014 16 V CB -0.598 31.123 31.823 -0.169 0.000 0.645 16 V HN 0.126 nan 8.190 nan 0.000 0.447 17 S N -0.104 115.573 115.700 -0.039 0.000 2.359 17 S HA -0.239 4.232 4.470 0.002 0.000 0.224 17 S C 2.086 176.654 174.600 -0.054 0.000 1.035 17 S CA 2.153 60.322 58.200 -0.052 0.000 1.018 17 S CB -0.516 62.665 63.200 -0.032 0.000 0.876 17 S HN 0.705 nan 8.310 nan 0.000 0.448 18 T N 2.284 116.826 114.554 -0.020 0.000 2.746 18 T HA -0.055 4.296 4.350 0.002 0.000 0.267 18 T C 2.133 176.839 174.700 0.010 0.000 1.039 18 T CA 1.252 63.349 62.100 -0.005 0.000 1.142 18 T CB -0.538 68.345 68.868 0.025 0.000 0.866 18 T HN 0.469 nan 8.240 nan 0.000 0.444 19 A N 1.270 124.114 122.820 0.040 0.000 1.877 19 A HA -0.187 4.135 4.320 0.002 0.000 0.216 19 A C 2.304 179.923 177.584 0.058 0.000 1.186 19 A CA 1.956 54.094 52.037 0.168 0.000 0.620 19 A CB -0.856 18.226 19.000 0.138 0.000 0.822 19 A HN 0.565 nan 8.150 nan 0.000 0.443 20 Q N -0.499 119.267 119.800 -0.056 0.000 2.061 20 Q HA -0.183 4.158 4.340 0.002 0.000 0.204 20 Q C 2.208 177.958 176.000 -0.416 0.000 0.984 20 Q CA 1.884 57.541 55.803 -0.243 0.000 0.846 20 Q CB -0.387 28.233 28.738 -0.197 0.000 0.902 20 Q HN 0.595 nan 8.270 nan 0.000 0.421 21 A N 0.830 123.494 122.820 -0.260 0.000 1.908 21 A HA -0.187 4.134 4.320 0.002 0.000 0.218 21 A C 2.304 179.721 177.584 -0.279 0.000 1.181 21 A CA 1.950 53.849 52.037 -0.230 0.000 0.627 21 A CB -1.093 17.826 19.000 -0.134 0.000 0.818 21 A HN 0.597 nan 8.150 nan 0.000 0.445 22 A N -0.602 122.043 122.820 -0.292 0.000 1.877 22 A HA 0.103 4.424 4.320 0.002 0.000 0.216 22 A C 2.445 179.568 177.584 -0.768 0.000 1.186 22 A CA 2.054 53.877 52.037 -0.357 0.000 0.620 22 A CB -1.431 17.497 19.000 -0.120 0.000 0.822 22 A HN 0.758 nan 8.150 nan 0.000 0.443 23 G N -2.066 105.991 108.800 -1.238 0.000 2.421 23 G HA2 -0.257 3.704 3.960 0.002 0.000 0.216 23 G HA3 -0.257 3.704 3.960 0.002 0.000 0.216 23 G C 1.595 176.102 174.900 -0.655 0.000 1.171 23 G CA 1.176 45.418 45.100 -1.430 0.000 0.775 23 G HN 0.587 nan 8.290 nan 0.000 0.543 24 Y N 1.245 120.960 120.300 -0.975 0.000 2.224 24 Y HA -0.064 4.487 4.550 0.001 0.000 0.289 24 Y C 2.835 178.545 175.900 -0.316 0.000 1.146 24 Y CA 2.009 59.685 58.100 -0.707 0.000 1.182 24 Y CB 0.092 38.094 38.460 -0.763 0.000 0.983 24 Y HN 0.099 nan 8.280 nan 0.000 0.524 25 K N 0.679 120.882 120.400 -0.328 0.000 2.026 25 K HA -0.187 4.134 4.320 0.002 0.000 0.208 25 K C 1.937 178.366 176.600 -0.284 0.000 1.048 25 K CA 1.754 57.873 56.287 -0.280 0.000 0.929 25 K CB -0.564 31.820 32.500 -0.193 0.000 0.713 25 K HN 0.456 nan 8.250 nan 0.000 0.439 26 L N 0.219 121.275 121.223 -0.279 0.000 2.046 26 L HA -0.211 4.130 4.340 0.002 0.000 0.208 26 L C 2.781 179.544 176.870 -0.178 0.000 1.077 26 L CA 1.714 56.445 54.840 -0.183 0.000 0.747 26 L CB -0.708 41.265 42.059 -0.143 0.000 0.896 26 L HN 0.402 nan 8.230 nan 0.000 0.432 27 H N 0.648 119.548 119.070 -0.283 0.000 2.265 27 H HA -0.215 4.342 4.556 0.002 0.000 0.295 27 H C 2.087 177.191 175.328 -0.374 0.000 1.084 27 H CA 2.165 58.020 56.048 -0.321 0.000 1.261 27 H CB -0.003 29.552 29.762 -0.346 0.000 1.360 27 H HN 0.289 nan 8.280 nan 0.000 0.487 28 E N -0.570 119.218 120.200 -0.687 0.000 2.204 28 E HA -0.135 4.216 4.350 0.002 0.000 0.195 28 E C 1.165 177.535 176.600 -0.384 0.000 0.990 28 E CA 1.037 57.071 56.400 -0.609 0.000 0.821 28 E CB 0.080 29.476 29.700 -0.508 0.000 0.750 28 E HN 0.632 nan 8.360 nan 0.000 0.477 29 D N -0.519 119.702 120.400 -0.300 0.000 2.347 29 D HA 0.029 4.670 4.640 0.002 0.000 0.213 29 D C 0.996 177.198 176.300 -0.163 0.000 0.985 29 D CA 0.779 54.664 54.000 -0.191 0.000 0.879 29 D CB 0.363 41.081 40.800 -0.138 0.000 0.919 29 D HN 0.253 nan 8.370 nan 0.000 0.526 30 G N 1.262 109.939 108.800 -0.204 0.000 2.246 30 G HA2 -0.296 3.666 3.960 0.002 0.000 0.273 30 G HA3 -0.296 3.666 3.960 0.002 0.000 0.273 30 G C -0.057 174.808 174.900 -0.059 0.000 1.055 30 G CA 0.181 45.199 45.100 -0.138 0.000 0.851 30 G HN 0.344 nan 8.290 nan 0.000 0.500 31 E N -0.902 119.270 120.200 -0.045 0.000 2.299 31 E HA 0.787 5.138 4.350 0.002 0.000 0.265 31 E C -0.158 176.487 176.600 0.075 0.000 0.911 31 E CA -0.606 55.801 56.400 0.011 0.000 0.789 31 E CB 2.011 31.713 29.700 0.003 0.000 1.246 31 E HN 0.108 nan 8.360 nan 0.000 0.427 32 T N 0.283 114.910 114.554 0.120 0.000 2.883 32 T HA 0.597 4.948 4.350 0.002 0.000 0.296 32 T C -1.408 173.440 174.700 0.248 0.000 1.117 32 T CA -0.698 61.533 62.100 0.218 0.000 1.006 32 T CB 1.578 70.548 68.868 0.169 0.000 1.191 32 T HN 0.332 nan 8.240 nan 0.000 0.508 33 V N -1.406 118.730 119.914 0.370 0.000 2.971 33 V HA 1.042 5.163 4.120 0.002 0.000 0.309 33 V C -0.097 176.220 176.094 0.371 0.000 1.130 33 V CA -0.107 62.373 62.300 0.300 0.000 0.964 33 V CB 0.938 32.912 31.823 0.253 0.000 1.029 33 V HN 1.574 nan 8.190 nan 0.000 0.427 34 G N 2.135 111.077 108.800 0.237 0.000 2.712 34 G HA2 -0.045 3.917 3.960 0.002 0.000 0.686 34 G HA3 -0.045 3.917 3.960 0.002 0.000 0.686 34 G C 0.303 175.342 174.900 0.231 0.000 1.321 34 G CA -0.033 45.251 45.100 0.307 0.000 0.813 34 G HN 1.507 nan 8.290 nan 0.000 0.599 35 S N 0.044 115.863 115.700 0.199 0.000 2.442 35 S HA -0.065 4.407 4.470 0.002 0.000 0.236 35 S C 1.790 176.447 174.600 0.095 0.000 1.007 35 S CA 1.211 59.487 58.200 0.126 0.000 0.965 35 S CB -0.129 63.135 63.200 0.107 0.000 0.773 35 S HN 0.605 nan 8.310 nan 0.000 0.504 36 N N 1.004 119.775 118.700 0.118 0.000 2.268 36 N HA 0.107 4.848 4.740 0.002 0.000 0.204 36 N C -0.832 174.578 175.510 -0.166 0.000 1.124 36 N CA 0.031 53.054 53.050 -0.043 0.000 0.838 36 N CB 0.213 38.681 38.487 -0.031 0.000 0.994 36 N HN 0.042 nan 8.380 nan 0.000 0.489 37 S N 0.752 116.459 115.700 0.012 0.000 3.527 37 S HA -0.209 4.262 4.470 0.002 0.000 0.409 37 S C -0.805 173.880 174.600 0.142 0.000 0.900 37 S CA 0.446 58.703 58.200 0.094 0.000 1.320 37 S CB -1.565 61.669 63.200 0.056 0.000 0.915 37 S HN 0.339 nan 8.310 nan 0.000 0.575 38 Y N 1.509 122.051 120.300 0.403 0.000 2.352 38 Y HA 0.500 5.051 4.550 0.002 0.000 0.326 38 Y C -1.657 174.598 175.900 0.590 0.000 1.166 38 Y CA -2.195 56.157 58.100 0.419 0.000 1.182 38 Y CB 0.716 39.333 38.460 0.262 0.000 1.216 38 Y HN 0.156 nan 8.280 nan 0.000 0.474 39 P HA 0.165 nan 4.420 nan 0.000 0.277 39 P C -1.242 176.277 177.300 0.365 0.000 1.240 39 P CA 0.014 63.482 63.100 0.614 0.000 0.798 39 P CB 1.075 33.083 31.700 0.513 0.000 0.979 40 H N -1.591 117.686 119.070 0.345 0.000 2.977 40 H HA 0.560 5.117 4.556 0.002 0.000 0.350 40 H C -0.478 175.021 175.328 0.285 0.000 1.238 40 H CA -1.439 54.757 56.048 0.247 0.000 1.124 40 H CB 0.593 30.401 29.762 0.077 0.000 1.866 40 H HN 0.187 nan 8.280 nan 0.000 0.550 41 K N 0.585 121.250 120.400 0.442 0.000 2.527 41 K HA 0.025 4.347 4.320 0.002 0.000 0.278 41 K C -1.294 175.409 176.600 0.172 0.000 0.981 41 K CA 0.075 56.448 56.287 0.142 0.000 1.009 41 K CB 0.127 32.675 32.500 0.081 0.000 0.895 41 K HN 0.695 nan 8.250 nan 0.000 0.493 42 Y N 4.983 125.217 120.300 -0.110 0.000 2.345 42 Y HA 0.226 4.778 4.550 0.002 0.000 0.331 42 Y C 0.420 176.275 175.900 -0.076 0.000 0.959 42 Y CA -0.541 57.524 58.100 -0.059 0.000 1.204 42 Y CB 0.896 39.296 38.460 -0.101 0.000 1.135 42 Y HN 0.741 nan 8.280 nan 0.000 0.477 43 N N 3.487 121.735 118.700 -0.752 0.000 2.396 43 N HA -0.159 4.582 4.740 0.002 0.000 0.180 43 N C 0.212 175.312 175.510 -0.684 0.000 1.028 43 N CA 1.112 53.712 53.050 -0.749 0.000 0.893 43 N CB -0.104 37.667 38.487 -1.192 0.000 0.967 43 N HN 0.814 nan 8.380 nan 0.000 0.440 44 N N -0.595 117.477 118.700 -1.047 0.000 2.780 44 N HA -0.199 4.542 4.740 0.002 0.000 0.248 44 N C -0.006 175.345 175.510 -0.265 0.000 1.102 44 N CA 0.174 52.960 53.050 -0.441 0.000 0.697 44 N CB -1.666 36.848 38.487 0.045 0.000 1.028 44 N HN 0.199 nan 8.380 nan 0.000 0.554 45 Y N 0.101 120.247 120.300 -0.256 0.000 2.256 45 Y HA -0.117 4.434 4.550 0.002 0.000 0.288 45 Y C 2.067 177.855 175.900 -0.187 0.000 1.155 45 Y CA 1.566 59.572 58.100 -0.156 0.000 1.203 45 Y CB -0.257 38.143 38.460 -0.099 0.000 0.980 45 Y HN 0.288 nan 8.280 nan 0.000 0.530 46 E N -0.602 119.518 120.200 -0.133 0.000 2.265 46 E HA 0.026 4.377 4.350 0.002 0.000 0.196 46 E C 1.774 178.061 176.600 -0.523 0.000 0.996 46 E CA 0.948 57.100 56.400 -0.412 0.000 0.832 46 E CB -0.503 28.684 29.700 -0.856 0.000 0.756 46 E HN 0.419 nan 8.360 nan 0.000 0.491 47 G N 0.279 108.836 108.800 -0.406 0.000 2.256 47 G HA2 -0.275 3.686 3.960 0.002 0.000 0.272 47 G HA3 -0.275 3.686 3.960 0.002 0.000 0.272 47 G C -0.228 174.452 174.900 -0.366 0.000 1.076 47 G CA -0.161 44.767 45.100 -0.287 0.000 0.882 47 G HN 0.093 nan 8.290 nan 0.000 0.497 48 F N 0.582 120.297 119.950 -0.393 0.000 2.440 48 F HA 0.278 4.806 4.527 0.002 0.000 0.323 48 F C 1.663 177.100 175.800 -0.605 0.000 1.192 48 F CA -0.503 57.150 58.000 -0.579 0.000 1.252 48 F CB 0.477 38.849 39.000 -1.047 0.000 1.214 48 F HN 0.234 nan 8.300 nan 0.000 0.578 49 D N 0.634 120.924 120.400 -0.184 0.000 2.488 49 D HA -0.081 4.560 4.640 0.002 0.000 0.260 49 D C -0.218 176.112 176.300 0.049 0.000 1.273 49 D CA 0.182 54.150 54.000 -0.054 0.000 0.912 49 D CB -1.122 39.688 40.800 0.016 0.000 0.982 49 D HN 0.000 nan 8.370 nan 0.000 0.492 50 F N 2.044 122.028 119.950 0.056 0.000 2.578 50 F HA 0.019 4.547 4.527 0.002 0.000 0.376 50 F C 1.983 177.826 175.800 0.072 0.000 1.085 50 F CA -1.208 56.800 58.000 0.012 0.000 1.260 50 F CB 0.551 39.475 39.000 -0.127 0.000 1.095 50 F HN -0.067 nan 8.300 nan 0.000 0.573 51 S N 0.856 116.705 115.700 0.249 0.000 2.597 51 S HA 0.364 4.836 4.470 0.002 0.000 0.224 51 S C -0.008 174.683 174.600 0.152 0.000 0.955 51 S CA -0.282 58.015 58.200 0.162 0.000 0.933 51 S CB -0.423 62.843 63.200 0.110 0.000 0.788 51 S HN 0.289 nan 8.310 nan 0.000 0.488 52 V N 2.253 122.289 119.914 0.203 0.000 2.864 52 V HA 0.626 4.748 4.120 0.002 0.000 0.314 52 V C 0.221 176.465 176.094 0.250 0.000 1.073 52 V CA -0.667 61.739 62.300 0.175 0.000 0.956 52 V CB 2.253 34.152 31.823 0.127 0.000 1.023 52 V HN 0.612 nan 8.190 nan 0.000 0.435 53 S N 2.607 118.384 115.700 0.129 0.000 2.617 53 S HA 0.493 4.965 4.470 0.002 0.000 0.269 53 S C 0.225 174.697 174.600 -0.213 0.000 1.292 53 S CA -0.086 58.131 58.200 0.028 0.000 1.010 53 S CB 1.345 64.545 63.200 -0.001 0.000 0.944 53 S HN 1.155 nan 8.310 nan 0.000 0.536 54 S N 1.368 116.772 115.700 -0.493 0.000 2.655 54 S HA 0.566 5.037 4.470 0.002 0.000 0.265 54 S C -2.313 172.026 174.600 -0.436 0.000 1.240 54 S CA -1.091 56.530 58.200 -0.965 0.000 0.986 54 S CB -0.453 62.196 63.200 -0.918 0.000 0.985 54 S HN 0.782 nan 8.310 nan 0.000 0.562 55 P HA 0.301 nan 4.420 nan 0.000 0.274 55 P C -1.389 175.453 177.300 -0.763 0.000 1.246 55 P CA -0.227 62.524 63.100 -0.581 0.000 0.795 55 P CB 0.083 31.549 31.700 -0.389 0.000 1.006 56 Y N -0.640 119.355 120.300 -0.508 0.000 2.509 56 Y HA 0.530 5.082 4.550 0.004 0.000 0.341 56 Y C -0.017 175.317 175.900 -0.944 0.000 1.038 56 Y CA -0.420 57.363 58.100 -0.528 0.000 1.089 56 Y CB 1.501 39.863 38.460 -0.164 0.000 1.241 56 Y HN 0.269 nan 8.280 nan 0.000 0.468 57 Y N -0.376 119.732 120.300 -0.321 0.000 2.512 57 Y HA 0.488 5.039 4.550 0.001 0.000 0.348 57 Y C -0.518 175.015 175.900 -0.612 0.000 0.990 57 Y CA -1.504 56.281 58.100 -0.525 0.000 1.033 57 Y CB 2.092 40.030 38.460 -0.871 0.000 1.259 57 Y HN 0.555 nan 8.280 nan 0.000 0.461 58 E N 2.041 122.138 120.200 -0.172 0.000 2.227 58 E HA 0.474 4.826 4.350 0.002 0.000 0.268 58 E C -1.658 175.020 176.600 0.130 0.000 0.907 58 E CA -0.961 55.342 56.400 -0.162 0.000 0.786 58 E CB 3.127 32.717 29.700 -0.183 0.000 1.191 58 E HN 0.701 nan 8.360 nan 0.000 0.411 59 W N 2.783 124.006 121.300 -0.128 0.000 3.274 59 W HA 0.324 4.986 4.660 0.003 0.000 0.327 59 W C -3.128 173.196 176.519 -0.325 0.000 1.172 59 W CA -2.215 55.066 57.345 -0.106 0.000 1.217 59 W CB 2.006 31.580 29.460 0.191 0.000 1.376 59 W HN 0.420 nan 8.180 nan 0.000 0.507 60 P HA 0.164 nan 4.420 nan 0.000 0.269 60 P C -0.676 176.199 177.300 -0.709 0.000 1.209 60 P CA 0.357 62.834 63.100 -1.039 0.000 0.776 60 P CB 1.069 31.881 31.700 -1.481 0.000 0.876 61 I N 2.725 123.028 120.570 -0.445 0.000 2.447 61 I HA 0.328 4.500 4.170 0.002 0.000 0.287 61 I C -1.260 174.734 176.117 -0.206 0.000 1.023 61 I CA -0.963 60.129 61.300 -0.346 0.000 1.083 61 I CB 0.791 38.467 38.000 -0.540 0.000 1.245 61 I HN 0.098 nan 8.210 nan 0.000 0.434 62 L N 6.365 127.560 121.223 -0.046 0.000 2.322 62 L HA 0.385 4.726 4.340 0.002 0.000 0.279 62 L C 1.419 178.437 176.870 0.246 0.000 1.036 62 L CA -0.494 54.396 54.840 0.083 0.000 0.807 62 L CB 1.985 44.079 42.059 0.058 0.000 1.226 62 L HN 0.734 nan 8.230 nan 0.000 0.433 63 S N -0.899 114.930 115.700 0.214 0.000 2.474 63 S HA -0.139 4.333 4.470 0.002 0.000 0.235 63 S C 1.656 176.308 174.600 0.086 0.000 0.997 63 S CA 0.798 59.083 58.200 0.141 0.000 0.949 63 S CB -0.265 62.947 63.200 0.019 0.000 0.766 63 S HN 0.794 nan 8.310 nan 0.000 0.517 64 S N 0.635 116.384 115.700 0.083 0.000 2.515 64 S HA 0.350 4.821 4.470 0.002 0.000 0.231 64 S C 1.771 176.412 174.600 0.068 0.000 0.987 64 S CA 0.602 58.837 58.200 0.058 0.000 0.936 64 S CB -0.843 62.387 63.200 0.050 0.000 0.766 64 S HN 1.412 nan 8.310 nan 0.000 0.528 65 G N 0.846 109.707 108.800 0.101 0.000 2.176 65 G HA2 -0.209 3.752 3.960 0.002 0.000 0.253 65 G HA3 -0.209 3.752 3.960 0.002 0.000 0.253 65 G C -0.365 174.584 174.900 0.082 0.000 0.979 65 G CA 0.179 45.338 45.100 0.100 0.000 0.641 65 G HN 0.571 nan 8.290 nan 0.000 0.530 66 D N -0.055 120.390 120.400 0.075 0.000 2.329 66 D HA 0.506 5.148 4.640 0.002 0.000 0.246 66 D C 0.703 177.058 176.300 0.090 0.000 1.111 66 D CA -0.343 53.699 54.000 0.069 0.000 0.941 66 D CB 1.681 42.513 40.800 0.053 0.000 1.169 66 D HN 0.099 nan 8.370 nan 0.000 0.441 67 V N 1.622 121.600 119.914 0.106 0.000 2.583 67 V HA -0.005 4.117 4.120 0.002 0.000 0.287 67 V C -0.105 176.090 176.094 0.169 0.000 1.051 67 V CA -0.539 61.869 62.300 0.180 0.000 1.010 67 V CB 0.568 32.508 31.823 0.195 0.000 0.988 67 V HN 0.409 nan 8.190 nan 0.000 0.478 68 Y N 4.346 124.657 120.300 0.019 0.000 2.620 68 Y HA 0.133 4.685 4.550 0.002 0.000 0.330 68 Y C 1.255 177.165 175.900 0.017 0.000 1.186 68 Y CA 0.919 58.927 58.100 -0.154 0.000 1.467 68 Y CB 0.935 39.008 38.460 -0.646 0.000 1.262 68 Y HN 0.720 nan 8.280 nan 0.000 0.550 69 S N 3.262 118.583 115.700 -0.631 0.000 2.900 69 S HA 0.624 5.096 4.470 0.002 0.000 0.253 69 S C 0.247 174.511 174.600 -0.561 0.000 1.029 69 S CA 0.000 57.960 58.200 -0.401 0.000 1.096 69 S CB 0.058 63.171 63.200 -0.145 0.000 1.067 69 S HN 1.496 nan 8.310 nan 0.000 0.610 70 G N -0.484 107.604 108.800 -1.187 0.000 2.371 70 G HA2 0.470 4.432 3.960 0.002 0.000 0.663 70 G HA3 0.470 4.432 3.960 0.002 0.000 0.663 70 G C 0.129 174.846 174.900 -0.305 0.000 1.311 70 G CA -0.173 44.587 45.100 -0.566 0.000 0.985 70 G HN 1.912 nan 8.290 nan 0.000 0.566 71 G N -1.207 107.602 108.800 0.015 0.000 2.615 71 G HA2 0.293 4.254 3.960 0.002 0.000 0.218 71 G HA3 0.293 4.254 3.960 0.002 0.000 0.218 71 G C 0.592 175.632 174.900 0.234 0.000 1.339 71 G CA 0.861 46.017 45.100 0.093 0.000 0.884 71 G HN 2.350 nan 8.290 nan 0.000 0.559 72 S N 1.389 117.190 115.700 0.169 0.000 2.525 72 S HA 0.459 4.930 4.470 0.002 0.000 0.285 72 S C -0.074 174.624 174.600 0.163 0.000 1.283 72 S CA 0.052 58.342 58.200 0.150 0.000 1.072 72 S CB 0.906 64.157 63.200 0.086 0.000 0.867 72 S HN 0.640 nan 8.310 nan 0.000 0.492 73 P HA 0.224 nan 4.420 nan 0.000 0.249 73 P C 0.963 178.142 177.300 -0.201 0.000 1.229 73 P CA 0.642 63.540 63.100 -0.337 0.000 0.788 73 P CB -0.637 30.715 31.700 -0.580 0.000 1.072 74 G N 0.736 109.511 108.800 -0.041 0.000 2.645 74 G HA2 -0.158 3.803 3.960 0.002 0.000 0.239 74 G HA3 -0.158 3.803 3.960 0.002 0.000 0.239 74 G C 0.814 175.739 174.900 0.041 0.000 1.331 74 G CA -0.022 45.080 45.100 0.004 0.000 0.890 74 G HN 0.366 nan 8.290 nan 0.000 0.572 75 A N -0.943 121.925 122.820 0.080 0.000 2.197 75 A HA 0.445 4.767 4.320 0.002 0.000 0.210 75 A C 0.663 178.323 177.584 0.127 0.000 1.180 75 A CA 1.441 53.579 52.037 0.170 0.000 0.846 75 A CB 0.134 19.223 19.000 0.148 0.000 0.884 75 A HN 0.636 nan 8.150 nan 0.000 0.487 76 D N 0.780 121.204 120.400 0.040 0.000 2.175 76 D HA 0.551 5.192 4.640 0.002 0.000 0.248 76 D C -0.123 176.068 176.300 -0.183 0.000 1.047 76 D CA -0.039 53.943 54.000 -0.030 0.000 0.883 76 D CB 1.062 41.880 40.800 0.030 0.000 1.180 76 D HN 0.071 nan 8.370 nan 0.000 0.438 77 R N 0.507 120.858 120.500 -0.248 0.000 2.740 77 R HA 0.539 4.881 4.340 0.002 0.000 0.273 77 R C -1.024 175.046 176.300 -0.384 0.000 0.998 77 R CA -0.998 54.895 56.100 -0.346 0.000 0.900 77 R CB 1.704 31.763 30.300 -0.402 0.000 1.223 77 R HN 0.190 nan 8.270 nan 0.000 0.466 78 V N 1.918 121.657 119.914 -0.291 0.000 2.472 78 V HA 0.376 4.497 4.120 0.002 0.000 0.290 78 V C -0.250 175.703 176.094 -0.235 0.000 1.037 78 V CA -0.663 61.495 62.300 -0.236 0.000 0.908 78 V CB 1.998 33.788 31.823 -0.055 0.000 0.985 78 V HN 0.400 nan 8.190 nan 0.000 0.454 79 V N 6.593 126.287 119.914 -0.367 0.000 2.409 79 V HA 0.578 4.700 4.120 0.002 0.000 0.291 79 V C -0.462 175.453 176.094 -0.298 0.000 1.020 79 V CA -0.479 61.520 62.300 -0.502 0.000 0.848 79 V CB 1.118 32.418 31.823 -0.872 0.000 0.990 79 V HN 0.764 nan 8.190 nan 0.000 0.430 80 F N 3.357 123.228 119.950 -0.132 0.000 2.611 80 F HA 0.860 5.388 4.527 0.002 0.000 0.324 80 F C -0.175 175.691 175.800 0.111 0.000 1.061 80 F CA -1.092 56.875 58.000 -0.054 0.000 0.954 80 F CB 1.317 40.288 39.000 -0.047 0.000 1.301 80 F HN 0.474 nan 8.300 nan 0.000 0.482 81 N N -0.594 118.293 118.700 0.311 0.000 2.725 81 N HA 0.236 4.978 4.740 0.002 0.000 0.312 81 N C 0.369 176.127 175.510 0.414 0.000 1.295 81 N CA -0.453 52.742 53.050 0.242 0.000 0.914 81 N CB 0.097 38.658 38.487 0.123 0.000 1.177 81 N HN 0.659 nan 8.380 nan 0.000 0.601 82 E N -0.378 120.018 120.200 0.325 0.000 2.204 82 E HA -0.095 4.257 4.350 0.002 0.000 0.195 82 E C 0.240 177.058 176.600 0.362 0.000 0.990 82 E CA 1.032 57.672 56.400 0.400 0.000 0.821 82 E CB -0.522 29.344 29.700 0.276 0.000 0.750 82 E HN 0.640 nan 8.360 nan 0.000 0.477 83 N N 0.804 119.607 118.700 0.172 0.000 2.314 83 N HA 0.027 4.769 4.740 0.002 0.000 0.200 83 N C -0.154 175.245 175.510 -0.185 0.000 1.135 83 N CA -0.017 53.055 53.050 0.036 0.000 0.835 83 N CB 0.012 38.514 38.487 0.025 0.000 0.989 83 N HN 0.142 nan 8.380 nan 0.000 0.478 84 N N 0.870 119.374 118.700 -0.326 0.000 2.754 84 N HA -0.218 4.523 4.740 0.002 0.000 0.248 84 N C -1.169 174.173 175.510 -0.280 0.000 1.093 84 N CA 0.139 52.779 53.050 -0.684 0.000 0.699 84 N CB -0.494 37.149 38.487 -1.407 0.000 1.016 84 N HN 0.439 nan 8.380 nan 0.000 0.552 85 Q N 0.723 120.471 119.800 -0.086 0.000 2.230 85 Q HA 0.428 4.769 4.340 0.002 0.000 0.253 85 Q C -0.261 175.731 176.000 -0.013 0.000 0.919 85 Q CA -0.758 55.017 55.803 -0.047 0.000 0.908 85 Q CB 1.879 30.612 28.738 -0.008 0.000 1.245 85 Q HN 0.272 nan 8.270 nan 0.000 0.437 86 L N 1.789 122.985 121.223 -0.046 0.000 2.360 86 L HA 0.269 4.611 4.340 0.002 0.000 0.276 86 L C 0.279 177.067 176.870 -0.137 0.000 1.121 86 L CA 0.666 55.459 54.840 -0.077 0.000 0.845 86 L CB 0.749 42.756 42.059 -0.088 0.000 1.143 86 L HN 0.838 nan 8.230 nan 0.000 0.452 87 A N 3.699 126.342 122.820 -0.297 0.000 1.924 87 A HA 0.672 4.993 4.320 0.002 0.000 0.211 87 A C 0.930 178.144 177.584 -0.617 0.000 1.198 87 A CA 0.860 52.553 52.037 -0.573 0.000 0.657 87 A CB -0.462 17.811 19.000 -1.211 0.000 0.852 87 A HN 1.016 nan 8.150 nan 0.000 0.454 88 G N -2.571 105.871 108.800 -0.596 0.000 2.322 88 G HA2 0.451 4.413 3.960 0.002 0.000 0.295 88 G HA3 0.451 4.413 3.960 0.002 0.000 0.295 88 G C -1.824 172.800 174.900 -0.460 0.000 1.369 88 G CA 0.015 44.886 45.100 -0.382 0.000 0.821 88 G HN 0.569 nan 8.290 nan 0.000 0.536 89 V N 1.047 120.715 119.914 -0.409 0.000 2.540 89 V HA 0.761 4.882 4.120 0.002 0.000 0.302 89 V C 0.277 176.159 176.094 -0.353 0.000 1.035 89 V CA -0.538 61.484 62.300 -0.463 0.000 0.873 89 V CB 1.027 32.440 31.823 -0.683 0.000 0.992 89 V HN 0.978 nan 8.190 nan 0.000 0.428 90 I N 1.140 121.476 120.570 -0.389 0.000 3.074 90 I HA 0.954 5.126 4.170 0.002 0.000 0.310 90 I C -0.628 175.417 176.117 -0.119 0.000 1.153 90 I CA -0.512 60.594 61.300 -0.322 0.000 0.993 90 I CB 2.689 40.337 38.000 -0.586 0.000 1.237 90 I HN 0.575 nan 8.210 nan 0.000 0.443 91 T N -0.571 114.057 114.554 0.123 0.000 2.868 91 T HA 0.410 4.761 4.350 0.002 0.000 0.306 91 T C -0.054 174.796 174.700 0.251 0.000 1.224 91 T CA -0.364 61.858 62.100 0.204 0.000 1.012 91 T CB 1.369 70.312 68.868 0.125 0.000 1.221 91 T HN 0.742 nan 8.240 nan 0.000 0.499 92 H N 1.299 120.471 119.070 0.170 0.000 2.551 92 H HA 0.204 4.761 4.556 0.002 0.000 0.266 92 H C 0.718 176.057 175.328 0.018 0.000 0.964 92 H CA 0.491 56.507 56.048 -0.053 0.000 1.180 92 H CB 0.132 29.811 29.762 -0.138 0.000 1.408 92 H HN 0.467 nan 8.280 nan 0.000 0.563 93 T N 0.315 114.970 114.554 0.168 0.000 2.867 93 T HA 0.237 4.588 4.350 0.002 0.000 0.297 93 T C 1.163 175.922 174.700 0.099 0.000 0.989 93 T CA 0.934 63.102 62.100 0.113 0.000 1.159 93 T CB 0.427 69.351 68.868 0.093 0.000 0.928 93 T HN 0.624 nan 8.240 nan 0.000 0.538 94 G N 2.016 110.862 108.800 0.076 0.000 2.148 94 G HA2 -0.009 3.953 3.960 0.002 0.000 0.254 94 G HA3 -0.009 3.953 3.960 0.002 0.000 0.254 94 G C 0.090 175.038 174.900 0.080 0.000 0.981 94 G CA -0.093 45.048 45.100 0.070 0.000 0.670 94 G HN 1.173 nan 8.290 nan 0.000 0.528 95 A N -0.054 122.819 122.820 0.088 0.000 2.355 95 A HA 0.884 5.205 4.320 0.002 0.000 0.317 95 A C 0.436 178.053 177.584 0.055 0.000 1.094 95 A CA 0.568 52.660 52.037 0.093 0.000 0.764 95 A CB 1.207 20.290 19.000 0.138 0.000 1.230 95 A HN 1.733 nan 8.150 nan 0.000 0.448 96 S N 1.517 117.240 115.700 0.038 0.000 2.576 96 S HA 0.559 5.030 4.470 0.002 0.000 0.276 96 S C 1.156 175.752 174.600 -0.008 0.000 1.339 96 S CA 0.092 58.298 58.200 0.011 0.000 1.039 96 S CB 0.641 63.844 63.200 0.006 0.000 0.902 96 S HN 2.577 nan 8.310 nan 0.000 0.516 97 G N 2.742 111.521 108.800 -0.034 0.000 2.651 97 G HA2 -0.377 3.584 3.960 0.002 0.000 0.315 97 G HA3 -0.377 3.584 3.960 0.002 0.000 0.315 97 G C 0.246 175.065 174.900 -0.136 0.000 1.258 97 G CA 0.648 45.706 45.100 -0.070 0.000 1.002 97 G HN 0.885 nan 8.290 nan 0.000 0.551 98 N N 1.669 120.287 118.700 -0.136 0.000 2.276 98 N HA 0.192 4.933 4.740 0.002 0.000 0.212 98 N C 0.297 175.780 175.510 -0.045 0.000 1.127 98 N CA -0.195 52.721 53.050 -0.222 0.000 0.834 98 N CB 0.038 38.432 38.487 -0.155 0.000 1.014 98 N HN 0.443 nan 8.380 nan 0.000 0.491 99 N N 0.087 118.791 118.700 0.008 0.000 2.347 99 N HA 0.332 5.073 4.740 0.002 0.000 0.253 99 N C -0.900 174.607 175.510 -0.005 0.000 1.274 99 N CA 0.246 53.336 53.050 0.068 0.000 0.941 99 N CB 0.624 39.166 38.487 0.092 0.000 1.200 99 N HN -0.047 nan 8.380 nan 0.000 0.514 100 F N -0.733 119.381 119.950 0.273 0.000 2.593 100 F HA 0.627 5.156 4.527 0.003 0.000 0.320 100 F C -0.153 175.864 175.800 0.362 0.000 1.060 100 F CA -0.822 57.327 58.000 0.248 0.000 0.940 100 F CB 1.374 40.569 39.000 0.325 0.000 1.268 100 F HN 0.131 nan 8.300 nan 0.000 0.475 101 V N -1.867 118.372 119.914 0.542 0.000 3.130 101 V HA 0.613 4.735 4.120 0.002 0.000 0.310 101 V C -0.724 175.447 176.094 0.129 0.000 1.158 101 V CA -1.086 61.463 62.300 0.414 0.000 1.029 101 V CB 1.759 33.728 31.823 0.244 0.000 1.057 101 V HN 0.745 nan 8.190 nan 0.000 0.436 102 E N 0.296 120.465 120.200 -0.053 0.000 2.349 102 E HA 0.388 4.739 4.350 0.002 0.000 0.262 102 E C -0.792 175.773 176.600 -0.059 0.000 1.088 102 E CA -0.469 55.776 56.400 -0.258 0.000 0.899 102 E CB 1.479 30.999 29.700 -0.300 0.000 1.044 102 E HN 0.848 nan 8.360 nan 0.000 0.420 103 c N 2.025 120.604 118.600 -0.036 0.000 2.539 103 c HA 0.285 4.856 4.570 0.002 0.000 0.392 103 c C 1.063 175.210 174.090 0.095 0.000 1.269 103 c CA -0.584 55.788 56.329 0.071 0.000 2.250 103 c CB -0.110 42.480 42.510 0.133 0.000 2.584 103 c HN 0.722 nan 8.230 nan 0.000 0.589 104 T N 0.000 114.604 114.554 0.084 0.000 3.816 104 T HA 0.000 4.351 4.350 0.002 0.000 0.228 104 T CA 0.000 62.127 62.100 0.046 0.000 1.349 104 T CB 0.000 68.885 68.868 0.029 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658