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 2nuu_1_L DATA FIRST_RESID 1 DATA SEQUENCE MKLVTVIIKP FKLEDVREAL SSIGIQGLTV TEVKGFGRQK GHAELYRGAE DATA SEQUENCE YSVNFLPKVK IDVAIADDQL DEVIDIVSKA AYTGKIGDGK IFVAELQRVI DATA SEQUENCE RIRTGEADEA AL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 K N 1.622 122.029 120.400 0.011 0.000 2.469 2 K HA 0.747 5.067 4.320 0.000 0.000 0.254 2 K C -1.597 175.014 176.600 0.018 0.000 0.939 2 K CA -0.918 55.379 56.287 0.015 0.000 0.812 2 K CB 3.352 35.861 32.500 0.016 0.000 1.301 2 K HN 0.668 nan 8.250 nan 0.000 0.433 3 L N 1.925 123.162 121.223 0.023 0.000 2.296 3 L HA 0.409 4.749 4.340 0.000 0.000 0.286 3 L C -1.208 175.687 176.870 0.042 0.000 1.023 3 L CA -0.569 54.287 54.840 0.027 0.000 0.812 3 L CB 1.682 43.754 42.059 0.022 0.000 1.223 3 L HN 0.318 nan 8.230 nan 0.000 0.421 4 V N 4.337 124.277 119.914 0.043 0.000 2.378 4 V HA 0.499 4.619 4.120 0.000 0.000 0.288 4 V C -0.040 176.098 176.094 0.074 0.000 1.016 4 V CA -0.406 61.928 62.300 0.057 0.000 0.840 4 V CB 1.542 33.388 31.823 0.037 0.000 0.994 4 V HN 0.866 nan 8.190 nan 0.000 0.431 5 T N 4.760 119.391 114.554 0.129 0.000 2.794 5 T HA 0.661 5.011 4.350 0.000 0.000 0.280 5 T C -0.382 174.441 174.700 0.206 0.000 0.987 5 T CA -0.404 61.793 62.100 0.162 0.000 0.993 5 T CB 1.674 70.654 68.868 0.186 0.000 0.939 5 T HN 0.350 nan 8.240 nan 0.000 0.449 6 V N 4.269 124.267 119.914 0.139 0.000 2.531 6 V HA 0.528 4.648 4.120 0.000 0.000 0.301 6 V C -0.512 175.642 176.094 0.101 0.000 1.034 6 V CA -0.828 61.529 62.300 0.095 0.000 0.865 6 V CB 1.750 33.594 31.823 0.036 0.000 0.995 6 V HN 0.806 nan 8.190 nan 0.000 0.424 7 I N 6.375 127.010 120.570 0.107 0.000 2.354 7 I HA 0.574 4.744 4.170 0.000 0.000 0.286 7 I C -0.181 175.945 176.117 0.014 0.000 1.007 7 I CA -0.119 61.234 61.300 0.089 0.000 1.167 7 I CB 1.096 39.203 38.000 0.178 0.000 1.320 7 I HN 0.662 nan 8.210 nan 0.000 0.458 8 I N 2.238 122.793 120.570 -0.025 0.000 3.206 8 I HA 0.579 4.749 4.170 0.000 0.000 0.313 8 I C -0.790 175.239 176.117 -0.146 0.000 1.103 8 I CA -1.263 59.984 61.300 -0.088 0.000 0.985 8 I CB 1.663 39.604 38.000 -0.098 0.000 1.240 8 I HN 0.240 nan 8.210 nan 0.000 0.464 9 K N 2.221 122.456 120.400 -0.276 0.000 2.322 9 K HA 0.270 4.590 4.320 0.000 0.000 0.283 9 K C -1.937 174.363 176.600 -0.501 0.000 1.042 9 K CA -1.221 54.790 56.287 -0.460 0.000 0.958 9 K CB 0.858 32.851 32.500 -0.845 0.000 0.984 9 K HN 0.370 nan 8.250 nan 0.000 0.473 10 P HA -0.221 nan 4.420 nan 0.000 0.216 10 P C 0.874 178.109 177.300 -0.108 0.000 1.157 10 P CA 1.438 64.462 63.100 -0.126 0.000 0.880 10 P CB -0.090 31.617 31.700 0.012 0.000 0.791 11 F N -1.463 118.494 119.950 0.011 0.000 2.529 11 F HA -0.001 4.526 4.527 0.000 0.000 0.297 11 F C 1.347 177.152 175.800 0.009 0.000 1.114 11 F CA 0.829 58.835 58.000 0.010 0.000 1.467 11 F CB -1.174 37.831 39.000 0.008 0.000 1.096 11 F HN -0.216 nan 8.300 nan 0.000 0.586 12 K N 1.025 121.295 120.400 -0.217 0.000 2.397 12 K HA 0.220 4.540 4.320 0.000 0.000 0.202 12 K C 1.814 178.381 176.600 -0.056 0.000 1.022 12 K CA -0.049 56.173 56.287 -0.107 0.000 1.141 12 K CB 0.037 32.415 32.500 -0.203 0.000 0.857 12 K HN 0.439 nan 8.250 nan 0.000 0.514 13 L N 0.849 122.047 121.223 -0.040 0.000 2.027 13 L HA -0.192 4.148 4.340 0.000 0.000 0.206 13 L C 2.171 179.044 176.870 0.004 0.000 1.074 13 L CA 1.712 56.541 54.840 -0.018 0.000 0.745 13 L CB 0.011 42.065 42.059 -0.009 0.000 0.898 13 L HN 0.119 nan 8.230 nan 0.000 0.433 14 E N 0.541 120.753 120.200 0.021 0.000 2.085 14 E HA -0.247 4.103 4.350 0.000 0.000 0.194 14 E C 1.720 178.334 176.600 0.023 0.000 0.994 14 E CA 1.751 58.166 56.400 0.025 0.000 0.801 14 E CB -0.156 29.565 29.700 0.034 0.000 0.743 14 E HN 0.432 nan 8.360 nan 0.000 0.453 15 D N -0.562 119.855 120.400 0.029 0.000 2.104 15 D HA -0.145 4.495 4.640 0.000 0.000 0.194 15 D C 2.026 178.338 176.300 0.020 0.000 0.994 15 D CA 1.513 55.531 54.000 0.029 0.000 0.830 15 D CB -0.360 40.464 40.800 0.039 0.000 0.959 15 D HN 0.135 nan 8.370 nan 0.000 0.452 16 V N 0.749 120.669 119.914 0.011 0.000 2.427 16 V HA -0.183 3.937 4.120 0.000 0.000 0.248 16 V C 2.554 178.653 176.094 0.008 0.000 1.051 16 V CA 1.317 63.621 62.300 0.007 0.000 1.048 16 V CB -0.360 31.462 31.823 -0.002 0.000 0.666 16 V HN 0.136 nan 8.190 nan 0.000 0.456 17 R N -0.073 120.433 120.500 0.009 0.000 2.070 17 R HA -0.190 4.150 4.340 0.000 0.000 0.233 17 R C 2.392 178.698 176.300 0.010 0.000 1.137 17 R CA 2.011 58.116 56.100 0.009 0.000 0.945 17 R CB -0.206 30.100 30.300 0.010 0.000 0.845 17 R HN 0.614 nan 8.270 nan 0.000 0.430 18 E N -0.366 119.842 120.200 0.013 0.000 2.077 18 E HA -0.175 4.175 4.350 0.000 0.000 0.193 18 E C 1.911 178.518 176.600 0.011 0.000 0.989 18 E CA 1.171 57.579 56.400 0.013 0.000 0.800 18 E CB -0.075 29.634 29.700 0.016 0.000 0.746 18 E HN 0.382 nan 8.360 nan 0.000 0.452 19 A N 0.982 123.809 122.820 0.012 0.000 1.877 19 A HA -0.168 4.152 4.320 0.000 0.000 0.216 19 A C 2.094 179.683 177.584 0.007 0.000 1.186 19 A CA 1.000 53.043 52.037 0.010 0.000 0.620 19 A CB -0.506 18.501 19.000 0.011 0.000 0.822 19 A HN 0.152 nan 8.150 nan 0.000 0.443 20 L N -0.007 121.221 121.223 0.007 0.000 2.131 20 L HA -0.087 4.253 4.340 0.000 0.000 0.210 20 L C 2.747 179.621 176.870 0.006 0.000 1.092 20 L CA 2.187 57.031 54.840 0.006 0.000 0.759 20 L CB -0.851 41.212 42.059 0.007 0.000 0.903 20 L HN 0.452 nan 8.230 nan 0.000 0.435 21 S N -1.857 113.847 115.700 0.007 0.000 2.428 21 S HA -0.126 4.344 4.470 0.000 0.000 0.230 21 S C 2.153 176.756 174.600 0.006 0.000 1.014 21 S CA 1.327 59.531 58.200 0.006 0.000 0.957 21 S CB -0.081 63.123 63.200 0.007 0.000 0.784 21 S HN 0.507 nan 8.310 nan 0.000 0.499 22 S N 1.643 117.346 115.700 0.006 0.000 2.399 22 S HA -0.012 4.458 4.470 0.000 0.000 0.231 22 S C 1.471 176.073 174.600 0.003 0.000 1.022 22 S CA 1.390 59.593 58.200 0.005 0.000 0.983 22 S CB -0.495 62.708 63.200 0.005 0.000 0.803 22 S HN 0.842 nan 8.310 nan 0.000 0.480 23 I N -1.686 118.886 120.570 0.003 0.000 3.858 23 I HA 0.504 4.674 4.170 0.000 0.000 0.325 23 I C 0.942 177.060 176.117 0.003 0.000 1.403 23 I CA -0.014 61.287 61.300 0.002 0.000 1.169 23 I CB -0.540 37.461 38.000 0.002 0.000 1.077 23 I HN 0.197 nan 8.210 nan 0.000 0.403 24 G N 2.391 111.193 108.800 0.003 0.000 2.198 24 G HA2 -0.240 3.720 3.960 0.000 0.000 0.257 24 G HA3 -0.240 3.720 3.960 0.000 0.000 0.257 24 G C -0.212 174.690 174.900 0.004 0.000 1.042 24 G CA 0.143 45.245 45.100 0.003 0.000 0.791 24 G HN 0.538 nan 8.290 nan 0.000 0.502 25 I N -0.464 120.108 120.570 0.004 0.000 2.420 25 I HA 0.373 4.543 4.170 0.000 0.000 0.282 25 I C 0.830 176.951 176.117 0.005 0.000 1.019 25 I CA -0.578 60.725 61.300 0.005 0.000 1.130 25 I CB 1.809 39.812 38.000 0.005 0.000 1.262 25 I HN 0.108 nan 8.210 nan 0.000 0.454 26 Q N 3.208 123.011 119.800 0.005 0.000 2.316 26 Q HA 0.245 4.585 4.340 0.000 0.000 0.235 26 Q C 1.024 177.027 176.000 0.005 0.000 0.863 26 Q CA -0.153 55.653 55.803 0.005 0.000 0.939 26 Q CB 1.238 29.979 28.738 0.005 0.000 1.108 26 Q HN 0.791 nan 8.270 nan 0.000 0.522 27 G N 1.335 110.138 108.800 0.005 0.000 2.349 27 G HA2 0.519 4.479 3.960 0.000 0.000 0.281 27 G HA3 0.519 4.479 3.960 0.000 0.000 0.281 27 G C -0.816 174.087 174.900 0.005 0.000 1.182 27 G CA -0.131 44.972 45.100 0.005 0.000 0.899 27 G HN 0.121 nan 8.290 nan 0.000 0.455 28 L N -0.587 120.639 121.223 0.005 0.000 2.794 28 L HA 0.746 5.086 4.340 0.000 0.000 0.261 28 L C -0.518 176.355 176.870 0.005 0.000 0.989 28 L CA -0.971 53.872 54.840 0.006 0.000 0.900 28 L CB 1.235 43.298 42.059 0.007 0.000 1.473 28 L HN 0.256 nan 8.230 nan 0.000 0.414 29 T N 0.874 115.432 114.554 0.005 0.000 2.807 29 T HA 0.817 5.167 4.350 0.000 0.000 0.279 29 T C -0.851 173.851 174.700 0.004 0.000 0.993 29 T CA -0.514 61.587 62.100 0.003 0.000 0.970 29 T CB 1.869 70.738 68.868 0.001 0.000 0.950 29 T HN 0.558 nan 8.240 nan 0.000 0.441 30 V N 3.515 123.430 119.914 0.002 0.000 2.540 30 V HA 0.637 4.757 4.120 0.000 0.000 0.302 30 V C -0.058 176.035 176.094 -0.002 0.000 1.035 30 V CA -0.656 61.645 62.300 0.001 0.000 0.873 30 V CB 2.181 34.005 31.823 0.002 0.000 0.992 30 V HN 1.000 nan 8.190 nan 0.000 0.428 31 T N 3.321 117.873 114.554 -0.003 0.000 2.876 31 T HA 0.399 4.749 4.350 0.000 0.000 0.289 31 T C -0.540 174.155 174.700 -0.007 0.000 1.014 31 T CA -0.544 61.551 62.100 -0.008 0.000 0.986 31 T CB 1.936 70.797 68.868 -0.012 0.000 1.021 31 T HN 0.805 nan 8.240 nan 0.000 0.458 32 E N 2.393 122.588 120.200 -0.010 0.000 2.194 32 E HA 0.484 4.834 4.350 0.000 0.000 0.284 32 E C -0.269 176.321 176.600 -0.016 0.000 1.035 32 E CA -0.653 55.742 56.400 -0.009 0.000 0.836 32 E CB 0.546 30.242 29.700 -0.006 0.000 1.070 32 E HN 0.514 nan 8.360 nan 0.000 0.401 33 V N 1.047 120.954 119.914 -0.011 0.000 3.156 33 V HA 0.671 4.791 4.120 0.000 0.000 0.311 33 V C -1.091 174.998 176.094 -0.008 0.000 1.208 33 V CA -1.060 61.228 62.300 -0.020 0.000 1.063 33 V CB 1.971 33.786 31.823 -0.013 0.000 1.098 33 V HN 0.620 nan 8.190 nan 0.000 0.452 34 K N 0.197 120.582 120.400 -0.024 0.000 2.378 34 K HA 0.777 5.097 4.320 0.000 0.000 0.252 34 K C -0.376 176.302 176.600 0.129 0.000 0.931 34 K CA -0.113 56.184 56.287 0.016 0.000 0.794 34 K CB 2.167 34.565 32.500 -0.170 0.000 1.181 34 K HN 1.234 nan 8.250 nan 0.000 0.425 35 G N 1.524 110.496 108.800 0.286 0.000 2.533 35 G HA2 0.749 4.709 3.960 0.000 0.000 0.304 35 G HA3 0.749 4.709 3.960 0.000 0.000 0.304 35 G C -1.914 173.292 174.900 0.510 0.000 1.263 35 G CA -0.399 44.910 45.100 0.349 0.000 0.964 35 G HN 0.405 nan 8.290 nan 0.000 0.479 36 F N -0.278 119.793 119.950 0.202 0.000 2.619 36 F HA 0.773 5.300 4.527 0.000 0.000 0.308 36 F C 0.402 176.207 175.800 0.008 0.000 1.097 36 F CA 0.606 58.606 58.000 -0.000 0.000 0.953 36 F CB 2.292 41.138 39.000 -0.256 0.000 1.287 36 F HN 1.118 nan 8.300 nan 0.000 0.446 37 G N 3.696 112.138 108.800 -0.596 0.000 2.455 37 G HA2 0.084 4.045 3.960 0.000 0.000 0.223 37 G HA3 0.084 4.045 3.960 0.000 0.000 0.223 37 G C 0.057 174.692 174.900 -0.441 0.000 1.226 37 G CA -0.404 44.498 45.100 -0.330 0.000 0.948 37 G HN 0.620 nan 8.290 nan 0.000 0.478 38 R N 0.201 120.559 120.500 -0.237 0.000 2.119 38 R HA -0.074 4.266 4.340 0.000 0.000 0.246 38 R C 1.628 177.778 176.300 -0.249 0.000 1.146 38 R CA 1.711 57.691 56.100 -0.199 0.000 0.962 38 R CB -0.186 30.044 30.300 -0.117 0.000 0.863 38 R HN 0.516 nan 8.270 nan 0.000 0.442 39 Q N 1.467 121.115 119.800 -0.254 0.000 2.288 39 Q HA 0.135 4.475 4.340 0.000 0.000 0.258 39 Q C -1.138 174.642 176.000 -0.366 0.000 0.957 39 Q CA 0.123 55.784 55.803 -0.238 0.000 0.919 39 Q CB 0.877 29.520 28.738 -0.158 0.000 1.185 39 Q HN -0.035 nan 8.270 nan 0.000 0.408 40 K N 1.777 121.996 120.400 -0.301 0.000 2.207 40 K HA 0.492 4.812 4.320 0.000 0.000 0.255 40 K C -0.312 176.208 176.600 -0.133 0.000 0.941 40 K CA -0.522 55.609 56.287 -0.260 0.000 0.825 40 K CB 1.878 34.276 32.500 -0.171 0.000 1.119 40 K HN 0.731 nan 8.250 nan 0.000 0.430 41 G N 1.260 110.047 108.800 -0.021 0.000 2.483 41 G HA2 0.061 4.021 3.960 0.000 0.000 0.248 41 G HA3 0.061 4.021 3.960 0.000 0.000 0.248 41 G C -0.644 174.251 174.900 -0.008 0.000 1.248 41 G CA -0.221 44.860 45.100 -0.031 0.000 0.838 41 G HN 0.645 nan 8.290 nan 0.000 0.566 42 H N 0.021 119.130 119.070 0.064 0.000 2.948 42 H HA 0.286 4.842 4.556 0.000 0.000 0.351 42 H C 1.171 176.537 175.328 0.063 0.000 1.079 42 H CA 0.451 56.528 56.048 0.049 0.000 1.407 42 H CB 0.711 30.493 29.762 0.033 0.000 1.373 42 H HN 0.716 nan 8.280 nan 0.000 0.605 43 A N 2.815 125.751 122.820 0.194 0.000 2.483 43 A HA 0.099 4.419 4.320 0.000 0.000 0.238 43 A C 0.026 177.668 177.584 0.096 0.000 1.070 43 A CA -0.221 51.894 52.037 0.130 0.000 0.770 43 A CB 0.198 19.248 19.000 0.084 0.000 1.008 43 A HN 0.814 nan 8.150 nan 0.000 0.497 44 E N 0.012 120.278 120.200 0.110 0.000 2.212 44 E HA 0.552 4.902 4.350 0.000 0.000 0.268 44 E C -0.989 175.557 176.600 -0.090 0.000 0.902 44 E CA -0.585 55.816 56.400 0.001 0.000 0.779 44 E CB 2.057 31.840 29.700 0.139 0.000 1.172 44 E HN 0.642 nan 8.360 nan 0.000 0.409 45 L N 0.359 121.361 121.223 -0.367 0.000 2.381 45 L HA 0.607 4.947 4.340 0.000 0.000 0.274 45 L C -1.688 174.867 176.870 -0.525 0.000 0.988 45 L CA -0.821 53.846 54.840 -0.289 0.000 0.824 45 L CB 0.802 42.770 42.059 -0.152 0.000 1.263 45 L HN 0.483 nan 8.230 nan 0.000 0.410 46 Y N 3.908 124.271 120.300 0.106 0.000 2.363 46 Y HA 0.616 5.166 4.550 0.000 0.000 0.325 46 Y C 0.675 176.610 175.900 0.059 0.000 0.984 46 Y CA -0.671 57.489 58.100 0.100 0.000 1.248 46 Y CB 1.595 40.152 38.460 0.162 0.000 1.116 46 Y HN 0.792 nan 8.280 nan 0.000 0.470 47 R N 1.007 121.583 120.500 0.128 0.000 3.883 47 R HA -0.307 4.033 4.340 0.000 0.000 0.407 47 R C 1.726 178.051 176.300 0.042 0.000 0.242 47 R CA 1.923 58.068 56.100 0.075 0.000 1.306 47 R CB -1.482 28.869 30.300 0.084 0.000 0.973 47 R HN 0.919 nan 8.270 nan 0.000 0.574 48 G N -0.072 108.750 108.800 0.037 0.000 2.551 48 G HA2 0.334 4.294 3.960 0.000 0.000 0.216 48 G HA3 0.334 4.294 3.960 0.000 0.000 0.216 48 G C 0.152 175.041 174.900 -0.018 0.000 1.137 48 G CA 0.508 45.611 45.100 0.006 0.000 0.798 48 G HN 0.742 nan 8.290 nan 0.000 0.536 49 A N 0.468 123.288 122.820 -0.001 0.000 2.401 49 A HA 0.607 4.927 4.320 0.000 0.000 0.259 49 A C -0.330 177.171 177.584 -0.138 0.000 1.103 49 A CA -0.234 51.741 52.037 -0.103 0.000 0.789 49 A CB 0.338 19.291 19.000 -0.079 0.000 1.035 49 A HN 0.343 nan 8.150 nan 0.000 0.491 50 E N 1.183 121.216 120.200 -0.278 0.000 2.216 50 E HA 0.358 4.708 4.350 0.000 0.000 0.260 50 E C -1.922 174.514 176.600 -0.273 0.000 0.880 50 E CA -0.169 56.123 56.400 -0.179 0.000 0.765 50 E CB 1.525 31.166 29.700 -0.097 0.000 1.174 50 E HN 0.636 nan 8.360 nan 0.000 0.417 51 Y N 1.699 122.052 120.300 0.088 0.000 2.504 51 Y HA 0.074 4.624 4.550 0.000 0.000 0.339 51 Y C 1.484 177.426 175.900 0.071 0.000 0.974 51 Y CA -0.448 57.709 58.100 0.094 0.000 1.232 51 Y CB 1.143 39.694 38.460 0.152 0.000 1.108 51 Y HN 0.565 nan 8.280 nan 0.000 0.509 52 S N 0.282 116.071 115.700 0.148 0.000 2.425 52 S HA 0.035 4.505 4.470 0.000 0.000 0.225 52 S C 0.477 175.151 174.600 0.125 0.000 1.024 52 S CA 0.076 58.343 58.200 0.112 0.000 0.951 52 S CB -0.101 63.138 63.200 0.065 0.000 0.796 52 S HN 0.259 nan 8.310 nan 0.000 0.498 53 V N 3.463 123.447 119.914 0.116 0.000 2.432 53 V HA 0.484 4.604 4.120 0.000 0.000 0.275 53 V C -0.558 175.571 176.094 0.058 0.000 1.043 53 V CA -0.569 61.768 62.300 0.061 0.000 0.925 53 V CB 0.831 32.614 31.823 -0.066 0.000 0.985 53 V HN 0.442 nan 8.190 nan 0.000 0.466 54 N N 3.269 122.025 118.700 0.092 0.000 2.277 54 N HA 0.485 5.225 4.740 0.000 0.000 0.286 54 N C -1.149 174.454 175.510 0.155 0.000 1.140 54 N CA -0.483 52.636 53.050 0.115 0.000 0.799 54 N CB 2.240 40.825 38.487 0.164 0.000 1.596 54 N HN 0.357 nan 8.380 nan 0.000 0.473 55 F N 0.867 120.913 119.950 0.160 0.000 2.375 55 F HA 0.338 4.865 4.527 0.000 0.000 0.333 55 F C 0.552 176.445 175.800 0.154 0.000 1.104 55 F CA -0.472 57.660 58.000 0.220 0.000 1.149 55 F CB 0.727 39.787 39.000 0.100 0.000 1.190 55 F HN 0.089 nan 8.300 nan 0.000 0.533 56 L N 5.001 126.424 121.223 0.333 0.000 2.307 56 L HA 0.374 4.714 4.340 0.000 0.000 0.282 56 L C -2.084 174.887 176.870 0.168 0.000 1.051 56 L CA -2.516 52.434 54.840 0.184 0.000 0.804 56 L CB 0.793 42.911 42.059 0.099 0.000 1.197 56 L HN 0.326 nan 8.230 nan 0.000 0.431 57 P HA 0.132 nan 4.420 nan 0.000 0.265 57 P C -0.586 176.746 177.300 0.053 0.000 1.193 57 P CA 0.004 63.153 63.100 0.081 0.000 0.765 57 P CB 1.094 32.840 31.700 0.077 0.000 0.823 58 K N 1.407 121.827 120.400 0.034 0.000 2.495 58 K HA 0.612 4.932 4.320 0.000 0.000 0.268 58 K C -1.137 175.461 176.600 -0.004 0.000 1.008 58 K CA -1.073 55.218 56.287 0.007 0.000 0.882 58 K CB 2.262 34.779 32.500 0.029 0.000 1.443 58 K HN 0.128 nan 8.250 nan 0.000 0.447 59 V N 1.568 121.471 119.914 -0.019 0.000 2.531 59 V HA 0.311 4.431 4.120 0.000 0.000 0.301 59 V C -0.456 175.639 176.094 0.001 0.000 1.034 59 V CA -0.858 61.434 62.300 -0.013 0.000 0.865 59 V CB 1.914 33.720 31.823 -0.028 0.000 0.995 59 V HN 0.530 nan 8.190 nan 0.000 0.424 60 K N 5.729 126.134 120.400 0.009 0.000 2.240 60 K HA 0.622 4.942 4.320 0.000 0.000 0.271 60 K C -1.276 175.335 176.600 0.018 0.000 1.018 60 K CA -0.475 55.826 56.287 0.023 0.000 0.874 60 K CB 1.060 33.570 32.500 0.017 0.000 1.098 60 K HN 0.625 nan 8.250 nan 0.000 0.458 61 I N 3.988 124.575 120.570 0.028 0.000 2.382 61 I HA 0.186 4.356 4.170 0.000 0.000 0.286 61 I C -0.559 175.576 176.117 0.030 0.000 1.002 61 I CA -0.755 60.558 61.300 0.022 0.000 1.135 61 I CB 1.647 39.657 38.000 0.016 0.000 1.288 61 I HN 0.422 nan 8.210 nan 0.000 0.448 62 D N 5.906 126.319 120.400 0.021 0.000 2.217 62 D HA 0.497 5.137 4.640 0.000 0.000 0.243 62 D C -0.922 175.388 176.300 0.018 0.000 1.054 62 D CA -0.132 53.881 54.000 0.022 0.000 0.838 62 D CB 3.089 43.897 40.800 0.012 0.000 1.162 62 D HN 0.155 nan 8.370 nan 0.000 0.472 63 V N 1.192 121.118 119.914 0.021 0.000 2.711 63 V HA 0.616 4.736 4.120 0.000 0.000 0.304 63 V C -1.201 174.902 176.094 0.016 0.000 1.097 63 V CA -0.590 61.720 62.300 0.016 0.000 0.906 63 V CB 1.717 33.549 31.823 0.015 0.000 1.015 63 V HN 0.653 nan 8.190 nan 0.000 0.427 64 A N 8.006 130.833 122.820 0.012 0.000 2.328 64 A HA 0.882 5.202 4.320 0.000 0.000 0.284 64 A C -0.311 177.278 177.584 0.010 0.000 1.160 64 A CA -0.293 51.750 52.037 0.011 0.000 0.818 64 A CB 0.284 19.288 19.000 0.008 0.000 1.087 64 A HN 1.475 nan 8.150 nan 0.000 0.504 65 I N -1.206 119.370 120.570 0.010 0.000 3.174 65 I HA 0.859 5.029 4.170 0.000 0.000 0.313 65 I C 0.019 176.140 176.117 0.007 0.000 1.155 65 I CA -1.356 59.949 61.300 0.008 0.000 0.977 65 I CB 2.071 40.076 38.000 0.009 0.000 1.248 65 I HN 0.603 nan 8.210 nan 0.000 0.453 66 A N 1.936 124.759 122.820 0.006 0.000 2.354 66 A HA 0.301 4.621 4.320 0.000 0.000 0.269 66 A C 0.531 178.118 177.584 0.005 0.000 1.109 66 A CA -0.254 51.785 52.037 0.005 0.000 0.800 66 A CB 0.220 19.222 19.000 0.004 0.000 1.045 66 A HN 0.868 nan 8.150 nan 0.000 0.489 67 D N 1.465 121.868 120.400 0.005 0.000 2.170 67 D HA -0.250 4.390 4.640 0.000 0.000 0.193 67 D C 1.272 177.574 176.300 0.004 0.000 1.004 67 D CA 2.402 56.405 54.000 0.005 0.000 0.860 67 D CB -0.366 40.436 40.800 0.004 0.000 0.931 67 D HN 0.883 nan 8.370 nan 0.000 0.448 68 D N -0.309 120.093 120.400 0.003 0.000 2.350 68 D HA -0.139 4.501 4.640 0.000 0.000 0.216 68 D C 1.365 177.665 176.300 0.001 0.000 0.968 68 D CA 0.698 54.699 54.000 0.002 0.000 0.894 68 D CB -0.338 40.463 40.800 0.001 0.000 0.909 68 D HN 0.267 nan 8.370 nan 0.000 0.520 69 Q N -0.391 119.410 119.800 0.002 0.000 2.282 69 Q HA 0.227 4.567 4.340 0.000 0.000 0.206 69 Q C 1.829 177.831 176.000 0.002 0.000 0.878 69 Q CA -0.356 55.448 55.803 0.002 0.000 0.944 69 Q CB 0.402 29.142 28.738 0.003 0.000 1.100 69 Q HN 0.319 nan 8.270 nan 0.000 0.509 70 L N 1.230 122.455 121.223 0.003 0.000 1.990 70 L HA -0.266 4.074 4.340 0.000 0.000 0.213 70 L C 1.962 178.831 176.870 -0.000 0.000 1.072 70 L CA 1.846 56.688 54.840 0.003 0.000 0.755 70 L CB -0.237 41.825 42.059 0.004 0.000 0.889 70 L HN 0.352 nan 8.230 nan 0.000 0.432 71 D N -0.232 120.167 120.400 -0.002 0.000 2.104 71 D HA -0.233 4.407 4.640 0.000 0.000 0.194 71 D C 2.077 178.373 176.300 -0.006 0.000 0.994 71 D CA 1.465 55.462 54.000 -0.005 0.000 0.830 71 D CB 0.102 40.899 40.800 -0.005 0.000 0.959 71 D HN 0.381 nan 8.370 nan 0.000 0.452 72 E N -0.362 119.836 120.200 -0.004 0.000 2.028 72 E HA -0.115 4.235 4.350 0.000 0.000 0.191 72 E C 2.370 178.967 176.600 -0.004 0.000 0.988 72 E CA 0.672 57.069 56.400 -0.005 0.000 0.799 72 E CB 0.046 29.744 29.700 -0.003 0.000 0.755 72 E HN 0.097 nan 8.360 nan 0.000 0.447 73 V N 1.830 121.743 119.914 -0.002 0.000 2.231 73 V HA -0.326 3.794 4.120 0.000 0.000 0.250 73 V C 2.352 178.444 176.094 -0.004 0.000 1.058 73 V CA 1.946 64.246 62.300 -0.000 0.000 1.022 73 V CB -0.472 31.353 31.823 0.004 0.000 0.640 73 V HN 0.293 nan 8.190 nan 0.000 0.445 74 I N -0.083 120.483 120.570 -0.007 0.000 2.208 74 I HA -0.255 3.915 4.170 0.000 0.000 0.245 74 I C 2.381 178.488 176.117 -0.016 0.000 1.097 74 I CA 1.931 63.223 61.300 -0.013 0.000 1.363 74 I CB -0.478 37.512 38.000 -0.016 0.000 1.051 74 I HN 0.402 nan 8.210 nan 0.000 0.413 75 D N 1.149 121.540 120.400 -0.015 0.000 2.078 75 D HA -0.192 4.448 4.640 0.000 0.000 0.193 75 D C 2.044 178.334 176.300 -0.016 0.000 0.990 75 D CA 1.478 55.467 54.000 -0.019 0.000 0.827 75 D CB -0.059 40.730 40.800 -0.017 0.000 0.975 75 D HN 0.196 nan 8.370 nan 0.000 0.451 76 I N -0.201 120.363 120.570 -0.009 0.000 2.394 76 I HA -0.173 3.997 4.170 0.000 0.000 0.251 76 I C 2.289 178.406 176.117 0.001 0.000 1.136 76 I CA 0.579 61.876 61.300 -0.005 0.000 1.425 76 I CB 0.069 38.068 38.000 -0.002 0.000 1.079 76 I HN -0.085 nan 8.210 nan 0.000 0.425 77 V N -0.536 119.378 119.914 -0.000 0.000 2.358 77 V HA -0.254 3.866 4.120 0.000 0.000 0.246 77 V C 2.527 178.626 176.094 0.008 0.000 1.047 77 V CA 1.990 64.292 62.300 0.003 0.000 1.035 77 V CB -0.695 31.128 31.823 -0.001 0.000 0.658 77 V HN 0.389 nan 8.190 nan 0.000 0.452 78 S N -0.302 115.399 115.700 0.002 0.000 2.359 78 S HA -0.292 4.178 4.470 0.000 0.000 0.223 78 S C 2.049 176.673 174.600 0.041 0.000 1.039 78 S CA 2.040 60.248 58.200 0.013 0.000 1.042 78 S CB -0.307 62.886 63.200 -0.012 0.000 0.915 78 S HN 0.503 nan 8.310 nan 0.000 0.439 79 K N 1.293 121.698 120.400 0.009 0.000 2.057 79 K HA 0.098 4.418 4.320 0.000 0.000 0.206 79 K C 2.244 178.883 176.600 0.065 0.000 1.050 79 K CA 1.108 57.401 56.287 0.009 0.000 0.935 79 K CB -0.450 32.036 32.500 -0.023 0.000 0.715 79 K HN 0.323 nan 8.250 nan 0.000 0.439 80 A N 0.676 123.524 122.820 0.046 0.000 1.902 80 A HA -0.080 4.240 4.320 0.000 0.000 0.217 80 A C 2.215 179.833 177.584 0.057 0.000 1.181 80 A CA 1.929 53.994 52.037 0.047 0.000 0.623 80 A CB -0.700 18.315 19.000 0.026 0.000 0.818 80 A HN 0.317 nan 8.150 nan 0.000 0.443 81 A N -2.299 120.552 122.820 0.051 0.000 2.218 81 A HA 0.248 4.568 4.320 0.000 0.000 0.209 81 A C 0.789 178.401 177.584 0.048 0.000 1.168 81 A CA -0.123 51.927 52.037 0.021 0.000 0.804 81 A CB -0.455 18.540 19.000 -0.008 0.000 0.834 81 A HN 0.547 nan 8.150 nan 0.000 0.482 82 Y N 1.494 121.783 120.300 -0.018 0.000 2.465 82 Y HA 0.244 4.794 4.550 0.000 0.000 0.331 82 Y C 1.575 177.485 175.900 0.016 0.000 1.102 82 Y CA 0.940 59.035 58.100 -0.008 0.000 1.358 82 Y CB 0.940 39.395 38.460 -0.008 0.000 1.213 82 Y HN 0.178 nan 8.280 nan 0.000 0.525 83 T N 0.672 114.886 114.554 -0.567 0.000 2.954 83 T HA 0.335 4.685 4.350 0.000 0.000 0.252 83 T C 1.355 175.675 174.700 -0.633 0.000 0.983 83 T CA 0.531 62.416 62.100 -0.357 0.000 0.941 83 T CB 0.038 68.852 68.868 -0.091 0.000 1.141 83 T HN 1.201 nan 8.240 nan 0.000 0.500 84 G N 1.861 109.937 108.800 -1.207 0.000 2.284 84 G HA2 -0.222 3.738 3.960 0.000 0.000 0.230 84 G HA3 -0.222 3.738 3.960 0.000 0.000 0.230 84 G C 0.045 174.765 174.900 -0.300 0.000 1.021 84 G CA 0.087 44.719 45.100 -0.780 0.000 0.619 84 G HN 0.720 nan 8.290 nan 0.000 0.510 85 K N 0.605 120.870 120.400 -0.225 0.000 2.202 85 K HA 0.567 4.887 4.320 0.000 0.000 0.264 85 K C 0.798 177.336 176.600 -0.103 0.000 1.010 85 K CA -0.664 55.557 56.287 -0.110 0.000 0.940 85 K CB 1.219 33.685 32.500 -0.057 0.000 0.983 85 K HN 0.273 nan 8.250 nan 0.000 0.475 86 I N 1.713 122.239 120.570 -0.073 0.000 2.752 86 I HA -0.155 4.015 4.170 0.000 0.000 0.289 86 I C 1.227 177.299 176.117 -0.075 0.000 1.197 86 I CA 1.344 62.601 61.300 -0.072 0.000 1.432 86 I CB 0.136 38.096 38.000 -0.067 0.000 1.359 86 I HN 1.050 nan 8.210 nan 0.000 0.571 87 G N 4.224 112.977 108.800 -0.079 0.000 2.168 87 G HA2 -0.203 3.757 3.960 0.000 0.000 0.197 87 G HA3 -0.203 3.757 3.960 0.000 0.000 0.197 87 G C 0.537 175.391 174.900 -0.077 0.000 0.997 87 G CA -0.019 45.036 45.100 -0.075 0.000 0.658 87 G HN 0.629 nan 8.290 nan 0.000 0.513 88 D N 0.666 121.011 120.400 -0.092 0.000 2.221 88 D HA 0.330 4.970 4.640 0.000 0.000 0.204 88 D C 1.802 178.051 176.300 -0.083 0.000 0.982 88 D CA 2.692 56.627 54.000 -0.107 0.000 0.857 88 D CB -0.042 40.682 40.800 -0.127 0.000 0.934 88 D HN 1.729 nan 8.370 nan 0.000 0.475 89 G N -0.753 108.010 108.800 -0.062 0.000 2.384 89 G HA2 -0.025 3.935 3.960 0.000 0.000 0.668 89 G HA3 -0.025 3.935 3.960 0.000 0.000 0.668 89 G C -1.156 173.696 174.900 -0.080 0.000 1.280 89 G CA -0.765 44.306 45.100 -0.048 0.000 0.992 89 G HN 0.003 nan 8.290 nan 0.000 0.512 90 K N -0.785 119.544 120.400 -0.119 0.000 2.444 90 K HA 0.748 5.068 4.320 0.000 0.000 0.252 90 K C -0.710 175.636 176.600 -0.422 0.000 0.993 90 K CA -0.821 55.266 56.287 -0.333 0.000 0.847 90 K CB 2.508 34.663 32.500 -0.576 0.000 1.340 90 K HN 0.558 nan 8.250 nan 0.000 0.446 91 I N 2.010 122.261 120.570 -0.532 0.000 2.410 91 I HA 0.347 4.517 4.170 0.000 0.000 0.286 91 I C -1.024 174.797 176.117 -0.493 0.000 1.009 91 I CA -0.753 60.335 61.300 -0.353 0.000 1.111 91 I CB 0.728 38.630 38.000 -0.164 0.000 1.262 91 I HN 0.334 nan 8.210 nan 0.000 0.443 92 F N 5.585 125.537 119.950 0.003 0.000 2.458 92 F HA 0.578 5.105 4.527 0.000 0.000 0.336 92 F C -0.001 175.801 175.800 0.002 0.000 1.114 92 F CA -0.993 57.009 58.000 0.003 0.000 0.987 92 F CB 1.774 40.777 39.000 0.004 0.000 1.130 92 F HN -0.014 nan 8.300 nan 0.000 0.458 93 V N 2.737 122.750 119.914 0.164 0.000 2.448 93 V HA 0.871 4.991 4.120 0.000 0.000 0.295 93 V C -0.349 175.797 176.094 0.086 0.000 1.025 93 V CA -0.701 61.656 62.300 0.095 0.000 0.859 93 V CB 1.348 33.200 31.823 0.050 0.000 0.988 93 V HN 0.943 nan 8.190 nan 0.000 0.431 94 A N 3.383 126.241 122.820 0.063 0.000 2.454 94 A HA 0.841 5.161 4.320 0.000 0.000 0.302 94 A C -0.726 176.874 177.584 0.028 0.000 1.079 94 A CA -0.703 51.359 52.037 0.043 0.000 0.731 94 A CB 1.719 20.740 19.000 0.035 0.000 1.299 94 A HN 0.825 nan 8.150 nan 0.000 0.413 95 E N 0.702 120.914 120.200 0.021 0.000 2.331 95 E HA 0.525 4.875 4.350 0.000 0.000 0.272 95 E C -1.298 175.308 176.600 0.011 0.000 1.036 95 E CA 0.006 56.415 56.400 0.015 0.000 0.864 95 E CB 0.580 30.288 29.700 0.012 0.000 1.035 95 E HN 0.491 nan 8.360 nan 0.000 0.408 96 L N 4.849 126.077 121.223 0.009 0.000 2.313 96 L HA 0.225 4.565 4.340 0.000 0.000 0.283 96 L C 0.893 177.766 176.870 0.005 0.000 1.013 96 L CA -0.757 54.087 54.840 0.006 0.000 0.816 96 L CB 1.720 43.783 42.059 0.007 0.000 1.236 96 L HN 0.618 nan 8.230 nan 0.000 0.419 97 Q N 1.738 121.540 119.800 0.003 0.000 2.245 97 Q HA 0.064 4.404 4.340 0.000 0.000 0.201 97 Q C 0.265 176.266 176.000 0.002 0.000 0.955 97 Q CA 0.716 56.520 55.803 0.002 0.000 0.870 97 Q CB 0.277 29.015 28.738 0.001 0.000 0.945 97 Q HN 0.436 nan 8.270 nan 0.000 0.461 98 R N -0.979 119.521 120.500 0.001 0.000 2.634 98 R HA 0.439 4.779 4.340 0.000 0.000 0.263 98 R C -2.014 174.286 176.300 0.001 0.000 1.060 98 R CA -0.289 55.812 56.100 0.001 0.000 0.898 98 R CB 1.571 31.871 30.300 0.000 0.000 1.253 98 R HN -0.153 nan 8.270 nan 0.000 0.461 99 V N 4.281 124.195 119.914 0.001 0.000 2.709 99 V HA 0.678 4.798 4.120 0.000 0.000 0.308 99 V C -0.414 175.680 176.094 0.001 0.000 1.062 99 V CA -0.686 61.615 62.300 0.001 0.000 0.901 99 V CB 2.009 33.834 31.823 0.002 0.000 1.003 99 V HN 0.673 nan 8.190 nan 0.000 0.425 100 I N 2.946 123.516 120.570 0.000 0.000 2.656 100 I HA 0.533 4.703 4.170 0.000 0.000 0.292 100 I C -0.365 175.752 176.117 -0.000 0.000 1.144 100 I CA -0.680 60.620 61.300 -0.000 0.000 1.038 100 I CB 2.611 40.611 38.000 -0.001 0.000 1.244 100 I HN 0.659 nan 8.210 nan 0.000 0.420 101 R N 5.727 126.227 120.500 -0.000 0.000 2.196 101 R HA 0.441 4.781 4.340 0.000 0.000 0.340 101 R C 0.489 176.789 176.300 -0.000 0.000 1.043 101 R CA -0.133 55.967 56.100 -0.000 0.000 0.883 101 R CB 0.569 30.869 30.300 0.000 0.000 1.078 101 R HN 0.684 nan 8.270 nan 0.000 0.462 102 I N 3.322 123.892 120.570 -0.001 0.000 2.264 102 I HA -0.304 3.866 4.170 0.000 0.000 0.248 102 I C 2.382 178.498 176.117 -0.001 0.000 1.111 102 I CA 1.348 62.647 61.300 -0.001 0.000 1.382 102 I CB -0.200 37.799 38.000 -0.002 0.000 1.060 102 I HN 0.695 nan 8.210 nan 0.000 0.418 103 R N 0.564 121.064 120.500 -0.001 0.000 2.081 103 R HA -0.168 4.172 4.340 0.000 0.000 0.235 103 R C 2.105 178.405 176.300 -0.000 0.000 1.131 103 R CA 2.175 58.274 56.100 -0.000 0.000 0.960 103 R CB -0.087 30.213 30.300 -0.000 0.000 0.856 103 R HN 0.506 nan 8.270 nan 0.000 0.436 104 T N -5.513 109.041 114.554 -0.000 0.000 2.959 104 T HA 0.288 4.638 4.350 0.000 0.000 0.254 104 T C 1.222 175.922 174.700 -0.000 0.000 1.003 104 T CA 0.335 62.435 62.100 -0.000 0.000 0.950 104 T CB 1.130 69.998 68.868 0.000 0.000 1.090 104 T HN 0.370 nan 8.240 nan 0.000 0.503 105 G N 1.643 110.443 108.800 -0.000 0.000 2.179 105 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 105 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 105 G C -0.184 174.716 174.900 -0.000 0.000 0.977 105 G CA 0.089 45.189 45.100 -0.000 0.000 0.641 105 G HN 0.671 nan 8.290 nan 0.000 0.533 106 E N 0.750 120.950 120.200 0.000 0.000 2.452 106 E HA 0.449 4.799 4.350 0.000 0.000 0.261 106 E C 0.682 177.283 176.600 0.000 0.000 0.987 106 E CA 0.479 56.879 56.400 0.000 0.000 0.926 106 E CB 0.757 30.457 29.700 0.001 0.000 0.934 106 E HN 0.718 nan 8.360 nan 0.000 0.452 107 A N 3.597 126.417 122.820 0.001 0.000 2.330 107 A HA 0.396 4.716 4.320 0.000 0.000 0.329 107 A C 0.176 177.761 177.584 0.001 0.000 1.135 107 A CA -0.605 51.433 52.037 0.001 0.000 0.817 107 A CB 0.850 19.851 19.000 0.001 0.000 1.269 107 A HN 0.760 nan 8.150 nan 0.000 0.469 108 D N 0.109 120.510 120.400 0.002 0.000 4.187 108 D HA -0.277 4.363 4.640 0.000 0.000 0.175 108 D C 1.013 177.315 176.300 0.002 0.000 0.709 108 D CA 2.520 56.521 54.000 0.002 0.000 1.055 108 D CB -0.867 39.934 40.800 0.002 0.000 0.477 108 D HN 0.725 nan 8.370 nan 0.000 0.438 109 E N 0.679 120.880 120.200 0.002 0.000 2.204 109 E HA 0.133 4.483 4.350 0.000 0.000 0.194 109 E C 1.882 178.483 176.600 0.002 0.000 0.989 109 E CA 1.412 57.813 56.400 0.002 0.000 0.824 109 E CB -0.182 29.519 29.700 0.002 0.000 0.756 109 E HN 0.461 nan 8.360 nan 0.000 0.477 110 A N 0.544 123.365 122.820 0.002 0.000 2.072 110 A HA 0.234 4.554 4.320 0.000 0.000 0.216 110 A C 2.178 179.763 177.584 0.001 0.000 1.156 110 A CA 0.967 53.005 52.037 0.001 0.000 0.701 110 A CB -0.200 18.801 19.000 0.001 0.000 0.816 110 A HN 0.248 nan 8.150 nan 0.000 0.458 111 A N -0.477 122.344 122.820 0.002 0.000 2.167 111 A HA 0.394 4.714 4.320 0.000 0.000 0.214 111 A C 1.067 178.652 177.584 0.002 0.000 1.151 111 A CA 0.136 52.174 52.037 0.001 0.000 0.735 111 A CB -0.328 18.672 19.000 0.001 0.000 0.802 111 A HN 0.451 nan 8.150 nan 0.000 0.467 112 L N 0.000 121.224 121.223 0.002 0.000 2.949 112 L HA 0.000 4.340 4.340 0.000 0.000 0.249 112 L CA 0.000 54.842 54.840 0.003 0.000 0.813 112 L CB 0.000 42.061 42.059 0.003 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502