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 3cxh_1_S DATA FIRST_RESID 2 DATA SEQUENCE GPPSGKTYMG WWGHMGGPKQ KGITSYAVSP YAQKPLQGIF HNAVFNSFRR DATA SEQUENCE FKSQFLYVLI PAGIYWYWWK NGNEYNEFLY SKAGREELER VNV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.861 3.960 -0.166 0.000 0.244 2 G C 0.000 174.885 174.900 -0.026 0.000 0.946 2 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 3 P HA 0.547 nan 4.420 nan 0.000 0.274 3 P C -2.410 174.875 177.300 -0.025 0.000 1.237 3 P CA -0.906 62.180 63.100 -0.022 0.000 0.793 3 P CB 0.231 31.919 31.700 -0.020 0.000 0.977 4 P HA 0.305 nan 4.420 nan 0.000 0.287 4 P C -0.487 176.799 177.300 -0.023 0.000 1.307 4 P CA -0.314 62.771 63.100 -0.025 0.000 0.777 4 P CB 0.905 32.592 31.700 -0.023 0.000 0.883 5 S N 1.695 117.380 115.700 -0.025 0.000 2.745 5 S HA 0.712 5.082 4.470 -0.166 0.000 0.292 5 S C 0.552 175.138 174.600 -0.025 0.000 1.133 5 S CA -0.508 57.679 58.200 -0.023 0.000 0.998 5 S CB 0.592 63.778 63.200 -0.024 0.000 1.087 5 S HN 0.507 nan 8.310 nan 0.000 0.551 6 G N 1.179 109.965 108.800 -0.023 0.000 2.594 6 G HA2 0.282 4.143 3.960 -0.166 0.000 0.243 6 G HA3 0.282 4.143 3.960 -0.166 0.000 0.243 6 G C -0.706 174.169 174.900 -0.042 0.000 1.229 6 G CA -0.338 44.744 45.100 -0.030 0.000 0.843 6 G HN 0.720 nan 8.290 nan 0.000 0.578 7 K N -0.117 120.244 120.400 -0.066 0.000 2.185 7 K HA 0.475 4.695 4.320 -0.166 0.000 0.271 7 K C 0.533 177.041 176.600 -0.154 0.000 1.013 7 K CA -0.074 56.152 56.287 -0.101 0.000 0.943 7 K CB 1.075 33.499 32.500 -0.126 0.000 0.998 7 K HN 0.701 nan 8.250 nan 0.000 0.468 8 T N -2.007 112.442 114.554 -0.176 0.000 2.716 8 T HA 0.267 4.518 4.350 -0.166 0.000 0.286 8 T C 0.203 174.711 174.700 -0.320 0.000 1.052 8 T CA -0.683 61.292 62.100 -0.208 0.000 1.024 8 T CB 0.209 69.061 68.868 -0.027 0.000 1.349 8 T HN 0.467 nan 8.240 nan 0.000 0.525 9 Y N 0.009 120.311 120.300 0.003 0.000 2.461 9 Y HA 0.486 4.937 4.550 -0.165 0.000 0.277 9 Y C 0.879 176.769 175.900 -0.017 0.000 1.182 9 Y CA -0.450 57.647 58.100 -0.006 0.000 1.276 9 Y CB 0.170 38.623 38.460 -0.011 0.000 1.087 9 Y HN 0.371 nan 8.280 nan 0.000 0.519 10 M N -0.365 119.278 119.600 0.071 0.000 2.326 10 M HA 0.565 4.945 4.480 -0.166 0.000 0.292 10 M C 0.011 176.319 176.300 0.013 0.000 1.081 10 M CA -0.419 54.892 55.300 0.018 0.000 0.919 10 M CB 1.583 34.187 32.600 0.006 0.000 1.634 10 M HN 0.199 nan 8.290 nan 0.000 0.451 11 G N 3.486 112.264 108.800 -0.036 0.000 3.374 11 G HA2 0.428 4.288 3.960 -0.166 0.000 0.200 11 G HA3 0.428 4.288 3.960 -0.166 0.000 0.200 11 G C -1.347 173.529 174.900 -0.040 0.000 1.801 11 G CA -0.276 44.812 45.100 -0.019 0.000 0.842 11 G HN 0.723 nan 8.290 nan 0.000 0.688 12 W N -1.364 119.502 121.300 -0.723 0.000 2.959 12 W HA 0.348 4.909 4.660 -0.165 0.000 0.358 12 W C -1.184 174.963 176.519 -0.621 0.000 1.228 12 W CA -1.461 55.504 57.345 -0.632 0.000 1.183 12 W CB 0.667 29.934 29.460 -0.321 0.000 1.467 12 W HN 0.390 nan 8.180 nan 0.000 0.578 13 W N 2.420 123.504 121.300 -0.360 0.000 2.549 13 W HA 0.279 4.839 4.660 -0.166 0.000 0.343 13 W C 1.332 177.860 176.519 0.016 0.000 1.278 13 W CA 2.357 59.597 57.345 -0.174 0.000 1.277 13 W CB -0.519 28.865 29.460 -0.127 0.000 1.249 13 W HN 0.684 nan 8.180 nan 0.000 0.572 14 G N 1.944 110.884 108.800 0.233 0.000 2.238 14 G HA2 -0.309 3.551 3.960 -0.166 0.000 0.217 14 G HA3 -0.309 3.551 3.960 -0.166 0.000 0.217 14 G C -0.063 174.988 174.900 0.252 0.000 0.996 14 G CA 0.152 45.402 45.100 0.249 0.000 0.632 14 G HN 1.175 nan 8.290 nan 0.000 0.503 15 H N -3.466 115.662 119.070 0.098 0.000 3.229 15 H HA 0.616 5.073 4.556 -0.165 0.000 0.211 15 H C 1.212 176.557 175.328 0.029 0.000 1.364 15 H CA 0.073 56.157 56.048 0.060 0.000 1.270 15 H CB -0.256 29.547 29.762 0.068 0.000 2.309 15 H HN 0.068 nan 8.280 nan 0.000 0.520 16 M N 1.390 120.893 119.600 -0.161 0.000 2.202 16 M HA 0.130 4.511 4.480 -0.166 0.000 0.262 16 M C 1.872 178.109 176.300 -0.104 0.000 1.063 16 M CA 2.296 57.464 55.300 -0.220 0.000 1.097 16 M CB -0.351 32.107 32.600 -0.237 0.000 1.382 16 M HN 0.967 nan 8.290 nan 0.000 0.413 17 G N -1.794 106.991 108.800 -0.025 0.000 2.175 17 G HA2 -0.089 3.771 3.960 -0.166 0.000 0.182 17 G HA3 -0.089 3.771 3.960 -0.166 0.000 0.182 17 G C 0.398 175.309 174.900 0.018 0.000 1.003 17 G CA -0.145 44.962 45.100 0.012 0.000 0.666 17 G HN 0.878 nan 8.290 nan 0.000 0.506 18 G N 0.116 108.917 108.800 0.002 0.000 2.535 18 G HA2 0.761 4.621 3.960 -0.166 0.000 0.303 18 G HA3 0.761 4.621 3.960 -0.166 0.000 0.303 18 G C -1.060 173.850 174.900 0.016 0.000 1.237 18 G CA -0.329 44.775 45.100 0.007 0.000 0.986 18 G HN 0.331 nan 8.290 nan 0.000 0.494 19 P HA 0.258 nan 4.420 nan 0.000 0.274 19 P C -0.646 176.664 177.300 0.016 0.000 1.256 19 P CA -0.405 62.705 63.100 0.017 0.000 0.795 19 P CB 0.976 32.684 31.700 0.014 0.000 1.038 20 K N 1.129 121.540 120.400 0.018 0.000 2.401 20 K HA 0.114 4.334 4.320 -0.166 0.000 0.278 20 K C 0.329 176.937 176.600 0.014 0.000 1.018 20 K CA 0.110 56.407 56.287 0.018 0.000 0.981 20 K CB 0.304 32.814 32.500 0.018 0.000 0.933 20 K HN 0.422 nan 8.250 nan 0.000 0.477 21 Q N 2.428 122.236 119.800 0.014 0.000 2.307 21 Q HA 0.316 4.557 4.340 -0.166 0.000 0.262 21 Q C -0.810 175.195 176.000 0.008 0.000 0.961 21 Q CA -0.456 55.353 55.803 0.010 0.000 0.882 21 Q CB 2.083 30.827 28.738 0.009 0.000 1.264 21 Q HN 0.327 nan 8.270 nan 0.000 0.446 22 K N 0.242 120.647 120.400 0.007 0.000 2.525 22 K HA 0.460 4.681 4.320 -0.166 0.000 0.254 22 K C -0.057 176.546 176.600 0.006 0.000 0.934 22 K CA 0.100 56.391 56.287 0.006 0.000 0.802 22 K CB 1.551 34.055 32.500 0.007 0.000 1.295 22 K HN 0.730 nan 8.250 nan 0.000 0.433 23 G N 2.654 111.457 108.800 0.004 0.000 2.217 23 G HA2 -0.223 3.638 3.960 -0.166 0.000 0.246 23 G HA3 -0.223 3.638 3.960 -0.166 0.000 0.246 23 G C -0.029 174.876 174.900 0.009 0.000 0.990 23 G CA 0.176 45.281 45.100 0.008 0.000 0.627 23 G HN 0.485 nan 8.290 nan 0.000 0.522 24 I N 2.099 122.670 120.570 0.002 0.000 2.331 24 I HA 0.465 4.535 4.170 -0.166 0.000 0.292 24 I C 0.120 176.223 176.117 -0.024 0.000 0.998 24 I CA -0.295 61.005 61.300 0.001 0.000 1.267 24 I CB 1.656 39.657 38.000 0.001 0.000 1.386 24 I HN -0.004 nan 8.210 nan 0.000 0.476 25 T N 4.354 118.892 114.554 -0.027 0.000 2.829 25 T HA 0.482 4.733 4.350 -0.166 0.000 0.280 25 T C -0.235 174.368 174.700 -0.162 0.000 0.999 25 T CA -0.708 61.316 62.100 -0.128 0.000 0.983 25 T CB 1.621 70.416 68.868 -0.121 0.000 0.968 25 T HN 0.726 nan 8.240 nan 0.000 0.446 26 S N 2.029 117.550 115.700 -0.299 0.000 2.566 26 S HA 0.842 5.213 4.470 -0.166 0.000 0.298 26 S C -1.648 172.702 174.600 -0.417 0.000 1.083 26 S CA -0.813 57.271 58.200 -0.192 0.000 0.978 26 S CB 1.120 64.277 63.200 -0.072 0.000 1.073 26 S HN 0.594 nan 8.310 nan 0.000 0.491 27 Y N -0.307 119.998 120.300 0.008 0.000 2.553 27 Y HA 0.833 5.283 4.550 -0.166 0.000 0.347 27 Y C 0.203 176.108 175.900 0.008 0.000 1.019 27 Y CA -0.712 57.393 58.100 0.008 0.000 1.032 27 Y CB 2.294 40.758 38.460 0.008 0.000 1.284 27 Y HN 1.186 nan 8.280 nan 0.000 0.466 28 A N 0.858 123.773 122.820 0.159 0.000 2.609 28 A HA 0.894 5.115 4.320 -0.166 0.000 0.291 28 A C -2.070 175.565 177.584 0.085 0.000 1.096 28 A CA -0.764 51.331 52.037 0.096 0.000 0.684 28 A CB 1.417 20.451 19.000 0.055 0.000 1.282 28 A HN 0.467 nan 8.150 nan 0.000 0.412 29 V N 0.591 120.544 119.914 0.065 0.000 2.656 29 V HA 0.583 4.603 4.120 -0.166 0.000 0.307 29 V C 0.686 176.816 176.094 0.061 0.000 1.051 29 V CA -0.528 61.807 62.300 0.059 0.000 0.893 29 V CB 1.916 33.769 31.823 0.051 0.000 0.999 29 V HN 1.138 nan 8.190 nan 0.000 0.426 30 S N 4.821 120.565 115.700 0.074 0.000 2.546 30 S HA 0.113 4.483 4.470 -0.166 0.000 0.290 30 S C -1.406 173.263 174.600 0.114 0.000 1.290 30 S CA -0.404 57.864 58.200 0.113 0.000 1.069 30 S CB 0.899 64.182 63.200 0.139 0.000 0.846 30 S HN 0.611 nan 8.310 nan 0.000 0.495 31 P HA -0.063 nan 4.420 nan 0.000 0.219 31 P C 0.350 177.634 177.300 -0.027 0.000 1.146 31 P CA 1.170 64.266 63.100 -0.006 0.000 0.808 31 P CB -0.028 31.621 31.700 -0.084 0.000 0.779 32 Y N -0.878 119.422 120.300 0.000 0.000 2.497 32 Y HA 0.011 4.462 4.550 -0.165 0.000 0.292 32 Y C 2.248 178.148 175.900 0.001 0.000 1.137 32 Y CA 0.943 59.042 58.100 -0.000 0.000 1.285 32 Y CB -0.718 37.741 38.460 -0.001 0.000 0.991 32 Y HN -0.065 nan 8.280 nan 0.000 0.556 33 A N -0.872 122.037 122.820 0.148 0.000 2.348 33 A HA 0.158 4.379 4.320 -0.166 0.000 0.224 33 A C 0.593 178.207 177.584 0.049 0.000 1.227 33 A CA -0.252 51.837 52.037 0.086 0.000 0.885 33 A CB -0.068 18.976 19.000 0.072 0.000 0.933 33 A HN 0.280 nan 8.150 nan 0.000 0.506 34 Q N 0.143 119.965 119.800 0.036 0.000 2.214 34 Q HA 0.351 4.591 4.340 -0.166 0.000 0.251 34 Q C -0.750 175.253 176.000 0.005 0.000 0.936 34 Q CA -0.755 55.058 55.803 0.016 0.000 0.894 34 Q CB 1.228 29.972 28.738 0.009 0.000 1.252 34 Q HN 0.200 nan 8.270 nan 0.000 0.448 35 K N 3.279 123.681 120.400 0.004 0.000 2.473 35 K HA -0.017 4.203 4.320 -0.166 0.000 0.277 35 K C -2.110 174.484 176.600 -0.011 0.000 1.052 35 K CA -0.626 55.659 56.287 -0.004 0.000 1.114 35 K CB 0.120 32.616 32.500 -0.005 0.000 0.869 35 K HN 0.305 nan 8.250 nan 0.000 0.481 36 P HA -0.131 nan 4.420 nan 0.000 0.250 36 P C -0.497 176.792 177.300 -0.019 0.000 1.161 36 P CA 0.237 63.324 63.100 -0.021 0.000 0.863 36 P CB 0.003 31.694 31.700 -0.015 0.000 0.827 37 L N 3.011 124.220 121.223 -0.024 0.000 3.897 37 L HA -0.220 4.020 4.340 -0.166 0.000 0.455 37 L C 1.600 178.465 176.870 -0.008 0.000 0.962 37 L CA 0.769 55.596 54.840 -0.020 0.000 0.710 37 L CB -0.997 41.041 42.059 -0.034 0.000 1.129 37 L HN 0.580 nan 8.230 nan 0.000 0.849 38 Q N 1.262 121.064 119.800 0.004 0.000 2.064 38 Q HA 0.181 4.421 4.340 -0.166 0.000 0.213 38 Q C 1.175 177.209 176.000 0.057 0.000 0.779 38 Q CA 0.323 56.140 55.803 0.024 0.000 1.032 38 Q CB 0.721 29.456 28.738 -0.005 0.000 1.203 38 Q HN 0.616 nan 8.270 nan 0.000 0.457 39 G N 1.026 109.850 108.800 0.039 0.000 3.026 39 G HA2 0.081 3.941 3.960 -0.166 0.000 0.208 39 G HA3 0.081 3.941 3.960 -0.166 0.000 0.208 39 G C 1.044 175.934 174.900 -0.015 0.000 1.169 39 G CA 0.065 45.203 45.100 0.062 0.000 0.788 39 G HN 0.330 nan 8.290 nan 0.000 0.533 40 I N -1.245 119.263 120.570 -0.104 0.000 2.716 40 I HA 0.167 4.238 4.170 -0.166 0.000 0.259 40 I C 0.602 176.385 176.117 -0.556 0.000 1.172 40 I CA 0.781 61.864 61.300 -0.363 0.000 1.478 40 I CB 0.139 37.848 38.000 -0.486 0.000 1.104 40 I HN 0.087 nan 8.210 nan 0.000 0.439 41 F N -1.006 118.990 119.950 0.077 0.000 2.688 41 F HA 0.226 4.649 4.527 -0.173 0.000 0.376 41 F C 0.793 176.690 175.800 0.160 0.000 1.428 41 F CA -0.283 57.773 58.000 0.093 0.000 1.156 41 F CB 0.261 39.297 39.000 0.060 0.000 1.141 41 F HN -0.022 nan 8.300 nan 0.000 0.521 42 H N -0.556 118.605 119.070 0.150 0.000 1.874 42 H HA 0.298 4.755 4.556 -0.165 0.000 0.163 42 H C 0.394 175.781 175.328 0.099 0.000 0.956 42 H CA 0.505 56.606 56.048 0.089 0.000 0.967 42 H CB 0.387 30.172 29.762 0.038 0.000 0.950 42 H HN 0.124 nan 8.280 nan 0.000 0.345 43 N N -0.315 118.416 118.700 0.050 0.000 2.197 43 N HA 0.383 5.023 4.740 -0.166 0.000 0.228 43 N C 0.395 175.959 175.510 0.090 0.000 1.212 43 N CA 0.598 53.678 53.050 0.050 0.000 0.883 43 N CB 1.627 40.111 38.487 -0.005 0.000 1.107 43 N HN 0.331 nan 8.380 nan 0.000 0.519 44 A N -0.551 122.315 122.820 0.077 0.000 2.026 44 A HA 0.202 4.423 4.320 -0.166 0.000 0.201 44 A C 1.613 179.225 177.584 0.047 0.000 1.318 44 A CA 0.208 52.255 52.037 0.016 0.000 0.857 44 A CB -0.093 18.863 19.000 -0.073 0.000 0.939 44 A HN 0.143 nan 8.150 nan 0.000 0.476 45 V N -1.072 118.924 119.914 0.136 0.000 2.992 45 V HA 0.060 4.081 4.120 -0.166 0.000 0.250 45 V C 1.867 178.093 176.094 0.220 0.000 1.090 45 V CA 1.658 64.075 62.300 0.196 0.000 1.101 45 V CB -0.269 31.749 31.823 0.325 0.000 0.743 45 V HN 0.532 nan 8.190 nan 0.000 0.468 46 F N 1.724 121.714 119.950 0.068 0.000 2.149 46 F HA 0.025 4.458 4.527 -0.157 0.000 0.294 46 F C 1.876 177.702 175.800 0.043 0.000 1.095 46 F CA 2.109 60.135 58.000 0.042 0.000 1.276 46 F CB -0.435 38.554 39.000 -0.018 0.000 1.023 46 F HN 0.310 nan 8.300 nan 0.000 0.480 47 N N 0.227 118.909 118.700 -0.030 0.000 2.461 47 N HA -0.020 4.621 4.740 -0.166 0.000 0.188 47 N C 0.286 175.759 175.510 -0.062 0.000 1.134 47 N CA 0.221 53.193 53.050 -0.130 0.000 0.878 47 N CB -0.187 38.303 38.487 0.005 0.000 0.972 47 N HN 0.180 nan 8.380 nan 0.000 0.456 48 S N -0.671 115.024 115.700 -0.009 0.000 2.573 48 S HA 0.072 4.442 4.470 -0.166 0.000 0.277 48 S C 0.095 174.760 174.600 0.109 0.000 1.346 48 S CA -0.004 58.184 58.200 -0.020 0.000 1.034 48 S CB -0.227 62.983 63.200 0.016 0.000 0.879 48 S HN 0.366 nan 8.310 nan 0.000 0.528 49 F N 0.241 120.172 119.950 -0.032 0.000 2.953 49 F HA -0.206 4.304 4.527 -0.029 0.000 0.292 49 F C 1.347 177.197 175.800 0.084 0.000 0.747 49 F CA 0.854 58.873 58.000 0.030 0.000 1.222 49 F CB -1.469 37.498 39.000 -0.056 0.000 1.457 49 F HN 0.636 nan 8.300 nan 0.000 0.383 50 R N 1.356 121.931 120.500 0.125 0.000 2.057 50 R HA 0.043 4.284 4.340 -0.166 0.000 0.224 50 R C 2.084 178.443 176.300 0.099 0.000 1.136 50 R CA 1.894 58.039 56.100 0.076 0.000 0.968 50 R CB -0.357 29.951 30.300 0.014 0.000 0.863 50 R HN 0.144 nan 8.270 nan 0.000 0.433 51 R N -0.252 120.298 120.500 0.083 0.000 2.241 51 R HA -0.031 4.210 4.340 -0.166 0.000 0.224 51 R C 1.684 178.084 176.300 0.167 0.000 1.101 51 R CA 1.415 57.570 56.100 0.091 0.000 0.995 51 R CB -0.736 29.593 30.300 0.047 0.000 0.870 51 R HN 0.424 nan 8.270 nan 0.000 0.463 52 F N 0.621 120.594 119.950 0.039 0.000 2.059 52 F HA 0.010 4.429 4.527 -0.179 0.000 0.289 52 F C 1.526 177.386 175.800 0.100 0.000 1.128 52 F CA 1.280 59.325 58.000 0.076 0.000 1.181 52 F CB -0.047 39.018 39.000 0.108 0.000 1.012 52 F HN -0.103 nan 8.300 nan 0.000 0.473 53 K N 0.084 120.405 120.400 -0.132 0.000 2.519 53 K HA -0.086 4.135 4.320 -0.166 0.000 0.196 53 K C 1.845 178.519 176.600 0.125 0.000 1.041 53 K CA 1.165 57.282 56.287 -0.283 0.000 0.954 53 K CB -0.143 32.274 32.500 -0.139 0.000 0.774 53 K HN 0.215 nan 8.250 nan 0.000 0.480 54 S N 0.178 115.961 115.700 0.137 0.000 2.456 54 S HA 0.028 4.398 4.470 -0.166 0.000 0.224 54 S C 1.506 176.234 174.600 0.213 0.000 1.035 54 S CA 0.467 58.760 58.200 0.155 0.000 0.940 54 S CB 0.290 63.559 63.200 0.116 0.000 0.799 54 S HN 0.241 nan 8.310 nan 0.000 0.508 55 Q N 0.276 120.212 119.800 0.228 0.000 2.391 55 Q HA 0.238 4.479 4.340 -0.166 0.000 0.243 55 Q C 1.785 177.907 176.000 0.203 0.000 0.874 55 Q CA 0.127 56.103 55.803 0.288 0.000 0.950 55 Q CB -0.425 28.434 28.738 0.202 0.000 1.103 55 Q HN 0.727 nan 8.270 nan 0.000 0.544 56 F N 0.573 120.424 119.950 -0.166 0.000 2.141 56 F HA -0.252 4.197 4.527 -0.130 0.000 0.300 56 F C 1.673 177.372 175.800 -0.169 0.000 1.079 56 F CA 1.097 58.944 58.000 -0.255 0.000 1.264 56 F CB -0.724 37.826 39.000 -0.751 0.000 1.011 56 F HN -0.064 nan 8.300 nan 0.000 0.487 57 L N -0.700 119.888 121.223 -1.058 0.000 2.083 57 L HA -0.213 4.028 4.340 -0.166 0.000 0.209 57 L C 2.406 178.981 176.870 -0.491 0.000 1.083 57 L CA 1.450 55.730 54.840 -0.934 0.000 0.752 57 L CB -0.972 40.508 42.059 -0.964 0.000 0.899 57 L HN 0.211 nan 8.230 nan 0.000 0.433 58 Y N -1.258 118.915 120.300 -0.212 0.000 2.497 58 Y HA -0.148 4.303 4.550 -0.166 0.000 0.292 58 Y C 2.242 178.105 175.900 -0.062 0.000 1.137 58 Y CA 0.474 58.510 58.100 -0.106 0.000 1.285 58 Y CB -0.155 38.265 38.460 -0.066 0.000 0.991 58 Y HN -0.058 nan 8.280 nan 0.000 0.556 59 V N -1.512 118.443 119.914 0.068 0.000 2.690 59 V HA -0.121 3.900 4.120 -0.166 0.000 0.240 59 V C 2.027 178.150 176.094 0.049 0.000 1.078 59 V CA 0.407 62.752 62.300 0.075 0.000 1.102 59 V CB -0.289 31.596 31.823 0.103 0.000 0.800 59 V HN 0.198 nan 8.190 nan 0.000 0.479 60 L N 0.114 121.329 121.223 -0.013 0.000 2.046 60 L HA -0.129 4.111 4.340 -0.166 0.000 0.208 60 L C 2.330 179.197 176.870 -0.006 0.000 1.077 60 L CA 2.169 57.006 54.840 -0.005 0.000 0.747 60 L CB -0.878 41.147 42.059 -0.055 0.000 0.896 60 L HN 0.299 nan 8.230 nan 0.000 0.432 61 I N -0.021 120.509 120.570 -0.067 0.000 2.179 61 I HA -0.227 3.843 4.170 -0.166 0.000 0.242 61 I C -0.227 175.922 176.117 0.054 0.000 1.088 61 I CA 1.326 62.602 61.300 -0.041 0.000 1.357 61 I CB -1.535 36.407 38.000 -0.097 0.000 1.051 61 I HN 0.199 nan 8.210 nan 0.000 0.409 62 P HA -0.084 nan 4.420 nan 0.000 0.217 62 P C 1.505 178.994 177.300 0.315 0.000 1.151 62 P CA 1.474 64.704 63.100 0.216 0.000 0.828 62 P CB 0.028 31.838 31.700 0.185 0.000 0.788 63 A N 0.018 122.971 122.820 0.221 0.000 1.877 63 A HA -0.099 4.122 4.320 -0.166 0.000 0.216 63 A C 2.478 180.262 177.584 0.333 0.000 1.186 63 A CA 2.160 54.347 52.037 0.250 0.000 0.620 63 A CB -1.905 17.190 19.000 0.159 0.000 0.822 63 A HN 0.264 nan 8.150 nan 0.000 0.443 64 G N -0.166 108.782 108.800 0.246 0.000 2.418 64 G HA2 -0.171 3.690 3.960 -0.166 0.000 0.217 64 G HA3 -0.171 3.690 3.960 -0.166 0.000 0.217 64 G C 1.545 176.641 174.900 0.326 0.000 1.158 64 G CA 1.061 46.333 45.100 0.288 0.000 0.771 64 G HN 0.464 nan 8.290 nan 0.000 0.545 65 I N -0.701 119.993 120.570 0.205 0.000 2.163 65 I HA -0.223 3.847 4.170 -0.166 0.000 0.243 65 I C 2.486 178.737 176.117 0.223 0.000 1.085 65 I CA 1.233 62.605 61.300 0.119 0.000 1.347 65 I CB -0.255 37.758 38.000 0.021 0.000 1.044 65 I HN 0.140 nan 8.210 nan 0.000 0.408 66 Y N -0.937 119.579 120.300 0.360 0.000 2.242 66 Y HA -0.276 4.174 4.550 -0.167 0.000 0.291 66 Y C 2.282 178.482 175.900 0.499 0.000 1.137 66 Y CA 1.730 60.100 58.100 0.449 0.000 1.181 66 Y CB -0.484 38.178 38.460 0.336 0.000 0.989 66 Y HN 0.262 nan 8.280 nan 0.000 0.527 67 W N -0.810 120.758 121.300 0.447 0.000 2.381 67 W HA -0.269 4.297 4.660 -0.157 0.000 0.301 67 W C 1.894 178.671 176.519 0.430 0.000 1.205 67 W CA 1.612 59.208 57.345 0.418 0.000 1.285 67 W CB -0.896 28.765 29.460 0.335 0.000 1.133 67 W HN 0.102 nan 8.180 nan 0.000 0.521 68 Y N -0.803 119.668 120.300 0.285 0.000 2.145 68 Y HA -0.252 4.198 4.550 -0.167 0.000 0.286 68 Y C 2.296 178.227 175.900 0.053 0.000 1.145 68 Y CA 2.349 60.483 58.100 0.057 0.000 1.148 68 Y CB -1.362 37.189 38.460 0.151 0.000 0.981 68 Y HN 0.063 nan 8.280 nan 0.000 0.507 69 W N 0.073 121.446 121.300 0.121 0.000 2.342 69 W HA -0.272 4.288 4.660 -0.167 0.000 0.297 69 W C 2.379 178.916 176.519 0.030 0.000 1.213 69 W CA 1.421 58.786 57.345 0.032 0.000 1.251 69 W CB -1.111 28.335 29.460 -0.024 0.000 1.136 69 W HN 0.397 nan 8.180 nan 0.000 0.526 70 W N 1.648 122.944 121.300 -0.008 0.000 2.378 70 W HA -0.200 4.359 4.660 -0.167 0.000 0.313 70 W C 1.879 178.262 176.519 -0.227 0.000 1.197 70 W CA 1.422 58.663 57.345 -0.174 0.000 1.304 70 W CB -0.484 28.901 29.460 -0.125 0.000 1.148 70 W HN -0.315 nan 8.180 nan 0.000 0.494 71 K N 0.751 120.731 120.400 -0.700 0.000 2.063 71 K HA -0.237 3.984 4.320 -0.166 0.000 0.208 71 K C 1.759 178.023 176.600 -0.561 0.000 1.048 71 K CA 1.507 57.303 56.287 -0.818 0.000 0.928 71 K CB -1.256 30.641 32.500 -1.005 0.000 0.713 71 K HN 0.344 nan 8.250 nan 0.000 0.442 72 N N 0.701 119.178 118.700 -0.371 0.000 2.058 72 N HA -0.136 4.505 4.740 -0.166 0.000 0.191 72 N C 1.874 177.293 175.510 -0.152 0.000 1.037 72 N CA 1.750 54.677 53.050 -0.204 0.000 0.848 72 N CB -0.203 38.251 38.487 -0.054 0.000 1.021 72 N HN 0.230 nan 8.380 nan 0.000 0.422 73 G N 0.271 108.971 108.800 -0.168 0.000 2.422 73 G HA2 -0.250 3.610 3.960 -0.166 0.000 0.218 73 G HA3 -0.250 3.610 3.960 -0.166 0.000 0.218 73 G C 1.593 176.333 174.900 -0.267 0.000 1.140 73 G CA 0.601 45.629 45.100 -0.119 0.000 0.775 73 G HN 0.403 nan 8.290 nan 0.000 0.545 74 N N 0.688 119.016 118.700 -0.620 0.000 2.142 74 N HA -0.055 4.586 4.740 -0.166 0.000 0.186 74 N C 2.105 177.430 175.510 -0.308 0.000 1.023 74 N CA 1.444 54.087 53.050 -0.678 0.000 0.852 74 N CB -0.172 37.645 38.487 -1.116 0.000 0.998 74 N HN 0.464 nan 8.380 nan 0.000 0.424 75 E N -1.360 118.696 120.200 -0.240 0.000 2.107 75 E HA -0.175 4.075 4.350 -0.166 0.000 0.191 75 E C 1.353 177.983 176.600 0.051 0.000 0.982 75 E CA 0.654 56.997 56.400 -0.096 0.000 0.809 75 E CB -0.211 29.419 29.700 -0.117 0.000 0.756 75 E HN 0.410 nan 8.360 nan 0.000 0.459 76 Y N 2.266 122.526 120.300 -0.068 0.000 2.224 76 Y HA -0.240 4.211 4.550 -0.166 0.000 0.289 76 Y C 1.945 177.914 175.900 0.115 0.000 1.146 76 Y CA 1.444 59.566 58.100 0.037 0.000 1.182 76 Y CB -0.357 38.106 38.460 0.005 0.000 0.983 76 Y HN 0.024 nan 8.280 nan 0.000 0.524 77 N N 0.366 119.043 118.700 -0.037 0.000 2.120 77 N HA -0.235 4.405 4.740 -0.166 0.000 0.188 77 N C 1.978 177.515 175.510 0.044 0.000 1.024 77 N CA 1.492 54.519 53.050 -0.037 0.000 0.852 77 N CB -0.288 38.182 38.487 -0.028 0.000 1.003 77 N HN 0.616 nan 8.380 nan 0.000 0.424 78 E N -0.452 119.763 120.200 0.026 0.000 2.085 78 E HA -0.213 4.038 4.350 -0.166 0.000 0.194 78 E C 1.930 178.572 176.600 0.071 0.000 0.994 78 E CA 1.062 57.490 56.400 0.046 0.000 0.801 78 E CB -0.233 29.481 29.700 0.022 0.000 0.743 78 E HN 0.399 nan 8.360 nan 0.000 0.453 79 F N 1.068 120.982 119.950 -0.059 0.000 2.113 79 F HA -0.118 4.310 4.527 -0.166 0.000 0.297 79 F C 1.910 177.628 175.800 -0.136 0.000 1.103 79 F CA 1.161 59.120 58.000 -0.068 0.000 1.248 79 F CB -0.321 38.662 39.000 -0.029 0.000 0.999 79 F HN -0.021 nan 8.300 nan 0.000 0.475 80 L N -0.840 120.145 121.223 -0.397 0.000 2.129 80 L HA -0.267 3.974 4.340 -0.166 0.000 0.212 80 L C 1.531 177.983 176.870 -0.698 0.000 1.087 80 L CA 1.434 55.888 54.840 -0.643 0.000 0.757 80 L CB -0.660 41.039 42.059 -0.600 0.000 0.896 80 L HN 0.237 nan 8.230 nan 0.000 0.434 81 Y N -1.079 119.056 120.300 -0.274 0.000 2.524 81 Y HA 0.090 4.540 4.550 -0.166 0.000 0.266 81 Y C 1.447 177.243 175.900 -0.173 0.000 1.180 81 Y CA -0.469 57.514 58.100 -0.194 0.000 1.244 81 Y CB 0.208 38.589 38.460 -0.133 0.000 1.125 81 Y HN 0.097 nan 8.280 nan 0.000 0.524 82 S N -1.379 114.225 115.700 -0.161 0.000 2.722 82 S HA 0.281 4.651 4.470 -0.166 0.000 0.292 82 S C 1.130 175.620 174.600 -0.182 0.000 1.135 82 S CA -0.888 57.238 58.200 -0.122 0.000 1.003 82 S CB 1.827 64.974 63.200 -0.088 0.000 1.067 82 S HN 0.188 nan 8.310 nan 0.000 0.546 83 K N 0.450 120.782 120.400 -0.113 0.000 2.063 83 K HA -0.126 4.094 4.320 -0.166 0.000 0.208 83 K C 2.279 178.793 176.600 -0.142 0.000 1.048 83 K CA 1.497 57.720 56.287 -0.107 0.000 0.928 83 K CB -0.785 31.681 32.500 -0.056 0.000 0.713 83 K HN 0.768 nan 8.250 nan 0.000 0.442 84 A N 0.490 123.231 122.820 -0.133 0.000 2.125 84 A HA -0.069 4.152 4.320 -0.166 0.000 0.219 84 A C 1.980 179.377 177.584 -0.311 0.000 1.156 84 A CA 1.752 53.727 52.037 -0.102 0.000 0.671 84 A CB -0.388 18.647 19.000 0.059 0.000 0.794 84 A HN 0.443 nan 8.150 nan 0.000 0.459 85 G N -0.459 107.944 108.800 -0.660 0.000 3.126 85 G HA2 0.127 3.988 3.960 -0.166 0.000 0.224 85 G HA3 0.127 3.988 3.960 -0.166 0.000 0.224 85 G C 1.316 175.879 174.900 -0.562 0.000 1.142 85 G CA 0.368 44.840 45.100 -1.047 0.000 0.759 85 G HN 0.696 nan 8.290 nan 0.000 0.550 86 R N 0.510 120.793 120.500 -0.362 0.000 2.193 86 R HA 0.057 4.298 4.340 -0.166 0.000 0.229 86 R C 1.818 178.004 176.300 -0.191 0.000 1.110 86 R CA 1.393 57.332 56.100 -0.268 0.000 0.988 86 R CB -0.286 29.901 30.300 -0.187 0.000 0.871 86 R HN 0.411 nan 8.270 nan 0.000 0.458 87 E N 1.407 121.519 120.200 -0.147 0.000 2.028 87 E HA -0.220 4.031 4.350 -0.166 0.000 0.190 87 E C 1.872 178.433 176.600 -0.064 0.000 0.984 87 E CA 1.158 57.511 56.400 -0.079 0.000 0.800 87 E CB 0.055 29.733 29.700 -0.037 0.000 0.758 87 E HN 0.517 nan 8.360 nan 0.000 0.448 88 E N 0.282 120.450 120.200 -0.054 0.000 2.204 88 E HA -0.151 4.100 4.350 -0.166 0.000 0.194 88 E C 2.135 178.695 176.600 -0.066 0.000 0.989 88 E CA 0.244 56.648 56.400 0.007 0.000 0.824 88 E CB 0.039 29.832 29.700 0.155 0.000 0.756 88 E HN 0.266 nan 8.360 nan 0.000 0.477 89 L N 1.206 122.316 121.223 -0.189 0.000 2.056 89 L HA -0.160 4.081 4.340 -0.166 0.000 0.207 89 L C 1.737 178.511 176.870 -0.159 0.000 1.078 89 L CA 1.888 56.573 54.840 -0.259 0.000 0.749 89 L CB -0.586 41.215 42.059 -0.431 0.000 0.901 89 L HN 0.216 nan 8.230 nan 0.000 0.433 90 E N -0.563 119.564 120.200 -0.123 0.000 2.110 90 E HA -0.262 3.989 4.350 -0.166 0.000 0.193 90 E C 2.157 178.732 176.600 -0.042 0.000 0.988 90 E CA 1.058 57.413 56.400 -0.075 0.000 0.804 90 E CB 0.011 29.674 29.700 -0.061 0.000 0.745 90 E HN 0.435 nan 8.360 nan 0.000 0.458 91 R N 0.806 121.288 120.500 -0.030 0.000 2.065 91 R HA -0.123 4.117 4.340 -0.166 0.000 0.224 91 R C 2.597 178.902 176.300 0.009 0.000 1.161 91 R CA 1.678 57.777 56.100 -0.003 0.000 0.923 91 R CB -0.467 29.841 30.300 0.014 0.000 0.822 91 R HN 0.187 nan 8.270 nan 0.000 0.437 92 V N 0.478 120.406 119.914 0.024 0.000 2.660 92 V HA -0.208 3.813 4.120 -0.166 0.000 0.257 92 V C 1.732 177.844 176.094 0.030 0.000 1.088 92 V CA 2.204 64.533 62.300 0.048 0.000 1.106 92 V CB -0.958 30.927 31.823 0.102 0.000 0.686 92 V HN 0.389 nan 8.190 nan 0.000 0.481 93 N N 0.911 119.609 118.700 -0.003 0.000 2.174 93 N HA -0.005 4.636 4.740 -0.166 0.000 0.191 93 N C 0.701 176.218 175.510 0.011 0.000 1.059 93 N CA 1.432 54.482 53.050 -0.000 0.000 0.889 93 N CB -0.578 37.892 38.487 -0.029 0.000 1.069 93 N HN 0.375 nan 8.380 nan 0.000 0.461 94 V N 0.000 119.915 119.914 0.002 0.000 2.409 94 V HA 0.000 4.021 4.120 -0.166 0.000 0.244 94 V CA 0.000 62.304 62.300 0.007 0.000 1.235 94 V CB 0.000 31.823 31.823 0.001 0.000 1.184 94 V HN 0.000 nan 8.190 nan 0.000 0.556