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 3nnq_1_A DATA FIRST_RESID 12 DATA SEQUENCE HFHYTVTDIK DLTKLGAIYD KTKKYWVYQG KPVXPDQFTF ELLDFLHQLT DATA SEQUENCE HLSFSKXKAL LERSHSPYYX LNRDRTLKNI TETCKACAQV NASKS 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.474 175.328 0.243 0.000 0.993 12 H CA 0.000 56.196 56.048 0.246 0.000 1.023 12 H CB 0.000 29.884 29.762 0.203 0.000 1.292 13 F N 2.140 122.147 119.950 0.095 0.000 2.399 13 F HA 0.214 4.741 4.527 0.000 0.000 0.342 13 F C 0.754 176.546 175.800 -0.013 0.000 1.106 13 F CA -0.114 57.939 58.000 0.089 0.000 1.196 13 F CB 1.019 40.170 39.000 0.252 0.000 1.163 13 F HN 0.515 nan 8.300 nan 0.000 0.547 14 H N 4.202 123.364 119.070 0.154 0.000 2.589 14 H HA 0.274 4.830 4.556 0.001 0.000 0.335 14 H C -1.429 174.142 175.328 0.405 0.000 1.019 14 H CA -0.673 55.429 56.048 0.090 0.000 1.213 14 H CB 0.892 30.640 29.762 -0.025 0.000 1.472 14 H HN 0.419 nan 8.280 nan 0.000 0.508 15 Y N 2.297 122.367 120.300 -0.383 0.000 2.419 15 Y HA 0.205 4.755 4.550 0.001 0.000 0.328 15 Y C 1.208 176.899 175.900 -0.349 0.000 1.162 15 Y CA -1.028 56.922 58.100 -0.249 0.000 1.174 15 Y CB 1.623 39.992 38.460 -0.151 0.000 1.228 15 Y HN 0.574 nan 8.280 nan 0.000 0.473 16 T N -2.813 111.724 114.554 -0.027 0.000 2.923 16 T HA 0.442 4.792 4.350 0.001 0.000 0.281 16 T C 1.078 175.741 174.700 -0.061 0.000 0.995 16 T CA -0.656 61.420 62.100 -0.040 0.000 0.985 16 T CB 1.045 69.907 68.868 -0.011 0.000 1.114 16 T HN 0.259 nan 8.240 nan 0.000 0.548 17 V N 1.343 121.231 119.914 -0.043 0.000 2.287 17 V HA -0.197 3.924 4.120 0.001 0.000 0.248 17 V C 3.015 179.059 176.094 -0.082 0.000 1.053 17 V CA 2.728 64.998 62.300 -0.050 0.000 1.027 17 V CB -1.423 30.383 31.823 -0.029 0.000 0.646 17 V HN 1.116 nan 8.190 nan 0.000 0.447 18 T N -0.525 113.981 114.554 -0.080 0.000 2.665 18 T HA -0.237 4.114 4.350 0.001 0.000 0.268 18 T C 1.655 176.264 174.700 -0.152 0.000 1.035 18 T CA 1.767 63.808 62.100 -0.098 0.000 1.151 18 T CB -0.453 68.365 68.868 -0.084 0.000 0.862 18 T HN 0.480 nan 8.240 nan 0.000 0.438 19 D N 1.025 121.318 120.400 -0.179 0.000 2.106 19 D HA -0.062 4.578 4.640 0.001 0.000 0.191 19 D C 2.123 178.171 176.300 -0.422 0.000 0.997 19 D CA 0.965 54.789 54.000 -0.293 0.000 0.834 19 D CB -0.434 40.173 40.800 -0.322 0.000 0.956 19 D HN 0.367 nan 8.370 nan 0.000 0.448 20 I N 0.777 121.124 120.570 -0.370 0.000 2.226 20 I HA -0.259 3.911 4.170 0.001 0.000 0.245 20 I C 2.491 178.408 176.117 -0.333 0.000 1.100 20 I CA 1.016 62.044 61.300 -0.454 0.000 1.374 20 I CB -0.224 37.682 38.000 -0.157 0.000 1.057 20 I HN -0.008 nan 8.210 nan 0.000 0.413 21 K N 1.039 121.318 120.400 -0.201 0.000 2.026 21 K HA -0.230 4.091 4.320 0.001 0.000 0.208 21 K C 1.604 178.105 176.600 -0.165 0.000 1.048 21 K CA 2.028 58.233 56.287 -0.138 0.000 0.929 21 K CB -0.030 32.413 32.500 -0.095 0.000 0.713 21 K HN 0.236 nan 8.250 nan 0.000 0.439 22 D N 0.759 121.036 120.400 -0.205 0.000 2.178 22 D HA -0.119 4.521 4.640 0.001 0.000 0.202 22 D C 2.013 178.155 176.300 -0.264 0.000 0.974 22 D CA 0.817 54.699 54.000 -0.197 0.000 0.841 22 D CB -0.055 40.636 40.800 -0.183 0.000 0.953 22 D HN 0.246 nan 8.370 nan 0.000 0.478 23 L N 0.831 121.806 121.223 -0.413 0.000 2.027 23 L HA -0.136 4.204 4.340 0.001 0.000 0.206 23 L C 2.726 179.422 176.870 -0.290 0.000 1.074 23 L CA 1.623 56.149 54.840 -0.524 0.000 0.745 23 L CB -0.790 40.583 42.059 -1.143 0.000 0.898 23 L HN 0.141 nan 8.230 nan 0.000 0.433 24 T N -2.872 111.554 114.554 -0.214 0.000 2.788 24 T HA -0.252 4.098 4.350 0.001 0.000 0.268 24 T C 1.873 176.569 174.700 -0.008 0.000 1.044 24 T CA 1.146 63.266 62.100 0.033 0.000 1.139 24 T CB -0.246 68.672 68.868 0.083 0.000 0.867 24 T HN 0.171 nan 8.240 nan 0.000 0.454 25 K N -0.070 120.288 120.400 -0.069 0.000 2.283 25 K HA 0.141 4.461 4.320 0.001 0.000 0.202 25 K C 1.908 178.464 176.600 -0.074 0.000 1.048 25 K CA 0.542 56.795 56.287 -0.057 0.000 0.948 25 K CB -0.168 32.291 32.500 -0.067 0.000 0.742 25 K HN 0.247 nan 8.250 nan 0.000 0.458 26 L N -0.550 120.586 121.223 -0.146 0.000 2.375 26 L HA 0.155 4.496 4.340 0.001 0.000 0.215 26 L C 0.866 177.634 176.870 -0.171 0.000 1.108 26 L CA 1.475 56.168 54.840 -0.245 0.000 0.830 26 L CB 0.314 42.079 42.059 -0.490 0.000 0.959 26 L HN 0.332 nan 8.230 nan 0.000 0.457 27 G N -1.093 107.686 108.800 -0.034 0.000 2.131 27 G HA2 -0.143 3.817 3.960 0.001 0.000 0.223 27 G HA3 -0.143 3.817 3.960 0.001 0.000 0.223 27 G C 0.447 175.490 174.900 0.238 0.000 0.990 27 G CA 0.204 45.376 45.100 0.120 0.000 0.671 27 G HN 0.800 nan 8.290 nan 0.000 0.521 28 A N -0.176 122.760 122.820 0.194 0.000 2.304 28 A HA 0.828 5.149 4.320 0.001 0.000 0.271 28 A C 0.667 178.550 177.584 0.498 0.000 1.091 28 A CA 0.069 52.349 52.037 0.404 0.000 0.812 28 A CB 0.393 19.578 19.000 0.308 0.000 1.056 28 A HN 1.652 nan 8.150 nan 0.000 0.489 29 I N -1.763 119.027 120.570 0.367 0.000 2.607 29 I HA 0.628 4.799 4.170 0.001 0.000 0.305 29 I C -0.846 175.186 176.117 -0.142 0.000 0.995 29 I CA -0.857 60.502 61.300 0.098 0.000 1.148 29 I CB 1.575 39.580 38.000 0.009 0.000 1.323 29 I HN 0.606 nan 8.210 nan 0.000 0.461 30 Y N 3.724 123.503 120.300 -0.867 0.000 2.335 30 Y HA 0.373 4.924 4.550 0.001 0.000 0.339 30 Y C -0.509 175.039 175.900 -0.588 0.000 0.987 30 Y CA -0.828 56.571 58.100 -1.167 0.000 1.140 30 Y CB 0.922 38.267 38.460 -1.858 0.000 1.173 30 Y HN 0.616 nan 8.280 nan 0.000 0.486 31 D N 5.600 125.425 120.400 -0.957 0.000 2.393 31 D HA 0.130 4.770 4.640 0.001 0.000 0.232 31 D C 0.646 176.273 176.300 -1.123 0.000 1.192 31 D CA 0.078 53.573 54.000 -0.841 0.000 0.882 31 D CB 1.044 41.433 40.800 -0.686 0.000 1.038 31 D HN 0.654 nan 8.370 nan 0.000 0.499 32 K N 0.812 120.680 120.400 -0.887 0.000 2.001 32 K HA -0.161 4.159 4.320 0.001 0.000 0.214 32 K C 1.945 178.282 176.600 -0.437 0.000 1.050 32 K CA 2.148 58.043 56.287 -0.653 0.000 0.934 32 K CB -0.216 32.089 32.500 -0.325 0.000 0.718 32 K HN 0.449 nan 8.250 nan 0.000 0.443 33 T N -0.545 113.804 114.554 -0.341 0.000 2.915 33 T HA -0.094 4.256 4.350 0.001 0.000 0.269 33 T C 1.744 176.293 174.700 -0.252 0.000 1.071 33 T CA 1.198 63.158 62.100 -0.233 0.000 1.132 33 T CB -0.059 68.700 68.868 -0.180 0.000 0.878 33 T HN 0.100 nan 8.240 nan 0.000 0.479 34 K N 0.501 120.656 120.400 -0.407 0.000 2.379 34 K HA 0.182 4.502 4.320 0.001 0.000 0.194 34 K C 0.785 177.145 176.600 -0.400 0.000 1.031 34 K CA 0.128 56.135 56.287 -0.466 0.000 1.037 34 K CB 0.157 32.168 32.500 -0.816 0.000 0.824 34 K HN 0.213 nan 8.250 nan 0.000 0.516 35 K N -2.131 118.055 120.400 -0.356 0.000 3.583 35 K HA -0.230 4.091 4.320 0.001 0.000 0.287 35 K C -0.792 175.871 176.600 0.106 0.000 1.269 35 K CA 1.495 57.745 56.287 -0.061 0.000 0.998 35 K CB -1.541 31.023 32.500 0.107 0.000 1.284 35 K HN 0.318 nan 8.250 nan 0.000 0.472 36 Y N -2.316 117.982 120.300 -0.003 0.000 2.581 36 Y HA 0.676 5.227 4.550 0.001 0.000 0.345 36 Y C -0.501 175.562 175.900 0.273 0.000 1.036 36 Y CA -1.874 56.316 58.100 0.149 0.000 1.042 36 Y CB 0.524 39.017 38.460 0.056 0.000 1.289 36 Y HN -0.015 nan 8.280 nan 0.000 0.471 37 W N 1.269 122.991 121.300 0.703 0.000 2.184 37 W HA 0.601 5.262 4.660 0.001 0.000 0.338 37 W C -0.867 175.916 176.519 0.441 0.000 1.257 37 W CA -0.399 57.279 57.345 0.556 0.000 1.243 37 W CB 1.227 31.015 29.460 0.547 0.000 1.122 37 W HN 0.389 nan 8.180 nan 0.000 0.585 38 V N 2.899 123.111 119.914 0.498 0.000 2.656 38 V HA 0.416 4.536 4.120 0.001 0.000 0.307 38 V C -1.551 174.745 176.094 0.337 0.000 1.051 38 V CA -1.165 61.350 62.300 0.359 0.000 0.893 38 V CB 1.709 33.663 31.823 0.218 0.000 0.999 38 V HN 0.323 nan 8.190 nan 0.000 0.426 39 Y N 2.683 123.012 120.300 0.048 0.000 2.433 39 Y HA 0.402 4.952 4.550 0.000 0.000 0.337 39 Y C 0.245 176.059 175.900 -0.144 0.000 1.026 39 Y CA -0.989 57.033 58.100 -0.130 0.000 1.037 39 Y CB 1.914 40.121 38.460 -0.421 0.000 1.245 39 Y HN 0.795 nan 8.280 nan 0.000 0.443 40 Q N 4.036 123.457 119.800 -0.631 0.000 2.475 40 Q HA -0.234 4.107 4.340 0.001 0.000 0.280 40 Q C 1.003 176.914 176.000 -0.148 0.000 1.234 40 Q CA 1.218 56.766 55.803 -0.424 0.000 0.873 40 Q CB -1.624 26.867 28.738 -0.412 0.000 1.256 40 Q HN 1.456 nan 8.270 nan 0.000 0.475 41 G N -0.752 107.993 108.800 -0.091 0.000 2.155 41 G HA2 -0.332 3.629 3.960 0.001 0.000 0.257 41 G HA3 -0.332 3.629 3.960 0.001 0.000 0.257 41 G C -0.021 174.885 174.900 0.009 0.000 0.983 41 G CA 0.845 45.927 45.100 -0.029 0.000 0.676 41 G HN 0.229 nan 8.290 nan 0.000 0.528 42 K N 0.143 120.569 120.400 0.044 0.000 2.328 42 K HA 0.503 4.823 4.320 0.001 0.000 0.246 42 K C -2.912 173.756 176.600 0.113 0.000 0.955 42 K CA -2.133 54.190 56.287 0.059 0.000 0.817 42 K CB 2.421 34.984 32.500 0.105 0.000 1.208 42 K HN -0.083 nan 8.250 nan 0.000 0.432 43 P HA 0.066 nan 4.420 nan 0.000 0.271 43 P C -0.101 177.248 177.300 0.080 0.000 1.216 43 P CA -0.258 62.793 63.100 -0.082 0.000 0.771 43 P CB 0.562 31.897 31.700 -0.609 0.000 0.864 47 D N -0.335 120.042 120.400 -0.039 0.000 2.084 47 D HA -0.153 4.488 4.640 0.001 0.000 0.196 47 D C 1.483 177.837 176.300 0.090 0.000 0.985 47 D CA 1.602 55.605 54.000 0.005 0.000 0.826 47 D CB 0.253 41.024 40.800 -0.049 0.000 0.978 47 D HN 0.368 nan 8.370 nan 0.000 0.456 48 Q N -0.708 119.144 119.800 0.086 0.000 2.084 48 Q HA -0.089 4.251 4.340 0.001 0.000 0.202 48 Q C 2.035 178.149 176.000 0.190 0.000 0.978 48 Q CA 1.112 56.990 55.803 0.125 0.000 0.844 48 Q CB -0.796 27.986 28.738 0.074 0.000 0.898 48 Q HN 0.331 nan 8.270 nan 0.000 0.426 49 F N 0.182 120.148 119.950 0.027 0.000 2.095 49 F HA -0.230 4.297 4.527 0.000 0.000 0.298 49 F C 2.083 177.876 175.800 -0.011 0.000 1.104 49 F CA 2.048 60.031 58.000 -0.028 0.000 1.232 49 F CB -0.757 38.182 39.000 -0.101 0.000 0.987 49 F HN 0.058 nan 8.300 nan 0.000 0.475 50 T N 0.674 115.429 114.554 0.335 0.000 2.684 50 T HA -0.276 4.074 4.350 0.001 0.000 0.267 50 T C 1.732 176.509 174.700 0.128 0.000 1.036 50 T CA 1.820 64.045 62.100 0.208 0.000 1.148 50 T CB -0.876 68.067 68.868 0.125 0.000 0.863 50 T HN 0.404 nan 8.240 nan 0.000 0.436 51 F N 1.862 121.816 119.950 0.006 0.000 2.075 51 F HA -0.083 4.444 4.527 0.000 0.000 0.297 51 F C 2.370 178.147 175.800 -0.040 0.000 1.113 51 F CA 1.483 59.465 58.000 -0.030 0.000 1.218 51 F CB -0.293 38.683 39.000 -0.041 0.000 0.984 51 F HN 0.144 nan 8.300 nan 0.000 0.472 52 E N 0.300 120.446 120.200 -0.091 0.000 2.070 52 E HA -0.273 4.077 4.350 0.001 0.000 0.197 52 E C 2.091 178.525 176.600 -0.277 0.000 1.004 52 E CA 1.585 57.833 56.400 -0.253 0.000 0.805 52 E CB -0.511 29.074 29.700 -0.191 0.000 0.744 52 E HN 0.436 nan 8.360 nan 0.000 0.451 53 L N 1.097 122.196 121.223 -0.207 0.000 1.994 53 L HA -0.190 4.151 4.340 0.001 0.000 0.208 53 L C 2.137 178.991 176.870 -0.027 0.000 1.071 53 L CA 1.644 56.428 54.840 -0.092 0.000 0.745 53 L CB -0.485 41.580 42.059 0.010 0.000 0.892 53 L HN 0.117 nan 8.230 nan 0.000 0.431 54 L N -0.398 120.767 121.223 -0.096 0.000 2.046 54 L HA -0.239 4.101 4.340 0.001 0.000 0.208 54 L C 2.482 179.242 176.870 -0.183 0.000 1.077 54 L CA 1.831 56.605 54.840 -0.110 0.000 0.747 54 L CB -1.035 40.955 42.059 -0.116 0.000 0.896 54 L HN 0.519 nan 8.230 nan 0.000 0.432 55 D N 0.320 120.486 120.400 -0.390 0.000 2.104 55 D HA -0.286 4.354 4.640 0.001 0.000 0.194 55 D C 2.159 178.353 176.300 -0.177 0.000 0.994 55 D CA 1.476 55.237 54.000 -0.399 0.000 0.830 55 D CB 0.005 40.346 40.800 -0.766 0.000 0.959 55 D HN 0.265 nan 8.370 nan 0.000 0.452 56 F N 1.464 121.255 119.950 -0.265 0.000 2.134 56 F HA -0.133 4.395 4.527 0.001 0.000 0.299 56 F C 2.268 177.977 175.800 -0.152 0.000 1.097 56 F CA 1.112 59.001 58.000 -0.186 0.000 1.264 56 F CB -0.372 38.524 39.000 -0.172 0.000 1.001 56 F HN -0.062 nan 8.300 nan 0.000 0.479 57 L N -0.620 120.520 121.223 -0.138 0.000 2.056 57 L HA -0.233 4.108 4.340 0.001 0.000 0.207 57 L C 2.510 179.225 176.870 -0.259 0.000 1.078 57 L CA 1.803 56.517 54.840 -0.209 0.000 0.749 57 L CB -1.068 40.967 42.059 -0.040 0.000 0.901 57 L HN 0.239 nan 8.230 nan 0.000 0.433 58 H N -0.302 118.589 119.070 -0.298 0.000 2.389 58 H HA -0.139 4.418 4.556 0.000 0.000 0.299 58 H C 2.349 177.298 175.328 -0.632 0.000 1.081 58 H CA 1.304 57.139 56.048 -0.354 0.000 1.345 58 H CB 0.233 29.826 29.762 -0.281 0.000 1.393 58 H HN 0.172 nan 8.280 nan 0.000 0.520 59 Q N 0.170 119.635 119.800 -0.558 0.000 2.135 59 Q HA -0.111 4.229 4.340 0.001 0.000 0.204 59 Q C 2.409 178.057 176.000 -0.586 0.000 0.981 59 Q CA 1.238 56.662 55.803 -0.631 0.000 0.856 59 Q CB -0.112 28.438 28.738 -0.313 0.000 0.902 59 Q HN 0.553 nan 8.270 nan 0.000 0.425 60 L N -0.186 120.722 121.223 -0.526 0.000 2.375 60 L HA -0.022 4.319 4.340 0.001 0.000 0.215 60 L C 2.086 178.803 176.870 -0.255 0.000 1.108 60 L CA 1.454 56.072 54.840 -0.371 0.000 0.830 60 L CB -0.137 41.649 42.059 -0.455 0.000 0.959 60 L HN 0.294 nan 8.230 nan 0.000 0.457 61 T N -7.061 107.300 114.554 -0.322 0.000 2.989 61 T HA 0.041 4.391 4.350 0.001 0.000 0.250 61 T C 0.868 175.461 174.700 -0.179 0.000 0.981 61 T CA -0.153 61.831 62.100 -0.194 0.000 0.980 61 T CB 0.033 68.810 68.868 -0.153 0.000 1.133 61 T HN 0.194 nan 8.240 nan 0.000 0.489 62 H N 1.382 120.155 119.070 -0.494 0.000 2.822 62 H HA -0.100 4.456 4.556 0.001 0.000 0.295 62 H C -0.190 174.961 175.328 -0.295 0.000 1.151 62 H CA 0.648 56.252 56.048 -0.739 0.000 1.151 62 H CB -2.069 27.442 29.762 -0.419 0.000 1.343 62 H HN 0.469 nan 8.280 nan 0.000 0.382 63 L N 1.244 122.417 121.223 -0.084 0.000 2.483 63 L HA 0.023 4.364 4.340 0.001 0.000 0.276 63 L C 1.496 178.487 176.870 0.203 0.000 1.213 63 L CA 0.478 55.357 54.840 0.066 0.000 0.843 63 L CB 0.578 42.665 42.059 0.046 0.000 1.107 63 L HN 0.287 nan 8.230 nan 0.000 0.487 64 S N 1.653 117.453 115.700 0.167 0.000 2.606 64 S HA 0.046 4.516 4.470 0.001 0.000 0.257 64 S C 0.973 175.714 174.600 0.235 0.000 1.327 64 S CA -0.427 57.888 58.200 0.193 0.000 0.984 64 S CB 0.448 63.731 63.200 0.138 0.000 0.941 64 S HN 0.510 nan 8.310 nan 0.000 0.576 65 F N 1.806 121.776 119.950 0.033 0.000 2.051 65 F HA -0.060 4.467 4.527 0.000 0.000 0.296 65 F C 2.635 178.442 175.800 0.012 0.000 1.122 65 F CA 1.856 59.861 58.000 0.008 0.000 1.201 65 F CB -1.671 37.327 39.000 -0.004 0.000 0.978 65 F HN 0.641 nan 8.300 nan 0.000 0.472 66 S N 0.259 116.022 115.700 0.105 0.000 2.402 66 S HA -0.179 4.291 4.470 0.001 0.000 0.233 66 S C 1.140 175.756 174.600 0.028 0.000 1.030 66 S CA 0.993 59.160 58.200 -0.054 0.000 1.003 66 S CB -0.365 62.798 63.200 -0.061 0.000 0.813 66 S HN 0.313 nan 8.310 nan 0.000 0.477 70 A N 1.545 124.382 122.820 0.028 0.000 1.933 70 A HA -0.053 4.267 4.320 0.001 0.000 0.218 70 A C 1.850 179.430 177.584 -0.006 0.000 1.175 70 A CA 1.397 53.435 52.037 0.002 0.000 0.628 70 A CB -0.443 18.553 19.000 -0.006 0.000 0.814 70 A HN 0.263 nan 8.150 nan 0.000 0.444 71 L N -0.429 120.798 121.223 0.007 0.000 2.083 71 L HA -0.091 4.249 4.340 0.001 0.000 0.209 71 L C 2.439 179.302 176.870 -0.012 0.000 1.083 71 L CA 1.379 56.217 54.840 -0.004 0.000 0.752 71 L CB -0.666 41.400 42.059 0.011 0.000 0.899 71 L HN 0.393 nan 8.230 nan 0.000 0.433 72 L N -1.160 120.069 121.223 0.011 0.000 2.005 72 L HA -0.218 4.122 4.340 0.001 0.000 0.207 72 L C 2.418 179.283 176.870 -0.008 0.000 1.072 72 L CA 1.315 56.164 54.840 0.016 0.000 0.744 72 L CB -0.536 41.548 42.059 0.041 0.000 0.895 72 L HN 0.274 nan 8.230 nan 0.000 0.433 73 E N -0.274 119.921 120.200 -0.007 0.000 2.160 73 E HA -0.249 4.102 4.350 0.001 0.000 0.195 73 E C 2.264 178.789 176.600 -0.124 0.000 0.991 73 E CA 0.946 57.336 56.400 -0.016 0.000 0.810 73 E CB -0.056 29.647 29.700 0.005 0.000 0.742 73 E HN 0.325 nan 8.360 nan 0.000 0.466 74 R N 0.332 120.733 120.500 -0.165 0.000 2.240 74 R HA -0.025 4.316 4.340 0.001 0.000 0.203 74 R C 2.393 178.445 176.300 -0.412 0.000 1.011 74 R CA 0.917 56.828 56.100 -0.314 0.000 1.007 74 R CB 0.080 30.286 30.300 -0.156 0.000 0.911 74 R HN 0.073 nan 8.270 nan 0.000 0.468 75 S N -0.802 114.777 115.700 -0.203 0.000 2.515 75 S HA -0.116 4.355 4.470 0.001 0.000 0.231 75 S C -0.046 174.543 174.600 -0.019 0.000 0.987 75 S CA 0.245 58.392 58.200 -0.089 0.000 0.936 75 S CB -0.313 62.887 63.200 -0.001 0.000 0.766 75 S HN 0.533 nan 8.310 nan 0.000 0.528 76 H N 1.357 120.451 119.070 0.039 0.000 2.604 76 H HA -0.124 4.433 4.556 0.001 0.000 0.324 76 H C 0.080 175.429 175.328 0.035 0.000 1.068 76 H CA 0.326 56.394 56.048 0.033 0.000 1.091 76 H CB -1.852 27.923 29.762 0.022 0.000 1.611 76 H HN 0.458 nan 8.280 nan 0.000 0.387 77 S N 1.483 117.272 115.700 0.147 0.000 2.562 77 S HA 0.092 4.562 4.470 0.001 0.000 0.281 77 S C -0.899 173.739 174.600 0.062 0.000 1.333 77 S CA -1.055 57.221 58.200 0.126 0.000 1.052 77 S CB 0.918 64.210 63.200 0.154 0.000 0.884 77 S HN 0.271 nan 8.310 nan 0.000 0.506 78 P HA 0.085 nan 4.420 nan 0.000 0.226 78 P C -0.873 176.193 177.300 -0.390 0.000 1.153 78 P CA 0.920 63.846 63.100 -0.289 0.000 0.777 78 P CB 0.004 31.386 31.700 -0.531 0.000 0.794 79 Y N -2.287 118.046 120.300 0.054 0.000 2.409 79 Y HA 0.410 4.960 4.550 0.000 0.000 0.339 79 Y C 0.663 176.631 175.900 0.113 0.000 1.033 79 Y CA -1.339 56.792 58.100 0.051 0.000 1.094 79 Y CB 0.579 39.066 38.460 0.045 0.000 1.210 79 Y HN -0.156 nan 8.280 nan 0.000 0.456 83 N N 2.673 121.358 118.700 -0.026 0.000 2.721 83 N HA -0.232 4.508 4.740 0.001 0.000 0.249 83 N C 1.320 176.817 175.510 -0.021 0.000 1.072 83 N CA 1.328 54.367 53.050 -0.018 0.000 0.710 83 N CB -0.690 37.782 38.487 -0.024 0.000 0.993 83 N HN 0.798 nan 8.380 nan 0.000 0.547 84 R N 0.869 121.338 120.500 -0.052 0.000 2.096 84 R HA -0.147 4.193 4.340 0.001 0.000 0.229 84 R C 1.008 177.307 176.300 -0.002 0.000 1.134 84 R CA 2.079 58.157 56.100 -0.037 0.000 0.917 84 R CB -0.095 30.161 30.300 -0.073 0.000 0.832 84 R HN 0.090 nan 8.270 nan 0.000 0.430 85 D N -0.281 120.156 120.400 0.060 0.000 2.133 85 D HA -0.195 4.446 4.640 0.001 0.000 0.195 85 D C 1.967 178.304 176.300 0.061 0.000 0.997 85 D CA 1.237 55.343 54.000 0.177 0.000 0.840 85 D CB -0.268 40.697 40.800 0.275 0.000 0.947 85 D HN 0.270 nan 8.370 nan 0.000 0.452 86 R N 0.056 120.578 120.500 0.036 0.000 2.073 86 R HA -0.117 4.223 4.340 0.001 0.000 0.234 86 R C 1.949 178.210 176.300 -0.066 0.000 1.134 86 R CA 1.722 57.821 56.100 -0.001 0.000 0.952 86 R CB -0.313 29.990 30.300 0.005 0.000 0.850 86 R HN 0.100 nan 8.270 nan 0.000 0.433 87 T N 1.694 116.219 114.554 -0.048 0.000 2.777 87 T HA -0.131 4.220 4.350 0.001 0.000 0.266 87 T C 1.646 176.275 174.700 -0.118 0.000 1.040 87 T CA 1.098 63.187 62.100 -0.017 0.000 1.141 87 T CB -0.223 68.689 68.868 0.074 0.000 0.868 87 T HN 0.108 nan 8.240 nan 0.000 0.444 88 L N 1.567 122.649 121.223 -0.236 0.000 2.012 88 L HA -0.047 4.294 4.340 0.001 0.000 0.210 88 L C 2.341 178.755 176.870 -0.760 0.000 1.073 88 L CA 1.889 56.457 54.840 -0.454 0.000 0.748 88 L CB -0.639 41.139 42.059 -0.469 0.000 0.891 88 L HN 0.128 nan 8.230 nan 0.000 0.431 89 K N -0.557 119.281 120.400 -0.936 0.000 1.991 89 K HA -0.286 4.034 4.320 0.001 0.000 0.212 89 K C 2.086 178.491 176.600 -0.325 0.000 1.049 89 K CA 1.959 57.813 56.287 -0.722 0.000 0.932 89 K CB -0.344 31.992 32.500 -0.274 0.000 0.717 89 K HN 0.455 nan 8.250 nan 0.000 0.441 90 N N 0.503 119.084 118.700 -0.200 0.000 2.060 90 N HA -0.212 4.528 4.740 0.001 0.000 0.195 90 N C 1.715 177.160 175.510 -0.108 0.000 1.028 90 N CA 2.136 55.124 53.050 -0.103 0.000 0.861 90 N CB -0.151 38.308 38.487 -0.046 0.000 1.029 90 N HN 0.265 nan 8.380 nan 0.000 0.428 91 I N -0.230 120.252 120.570 -0.148 0.000 2.127 91 I HA -0.312 3.858 4.170 0.001 0.000 0.241 91 I C 2.440 178.353 176.117 -0.341 0.000 1.075 91 I CA 1.779 62.962 61.300 -0.195 0.000 1.334 91 I CB -0.861 36.977 38.000 -0.271 0.000 1.040 91 I HN 0.479 nan 8.210 nan 0.000 0.405 92 T N -1.653 112.632 114.554 -0.447 0.000 2.737 92 T HA -0.149 4.202 4.350 0.001 0.000 0.265 92 T C 1.731 176.338 174.700 -0.154 0.000 1.038 92 T CA 0.986 62.837 62.100 -0.415 0.000 1.144 92 T CB -0.384 68.314 68.868 -0.284 0.000 0.866 92 T HN 0.198 nan 8.240 nan 0.000 0.434 93 E N 1.582 121.713 120.200 -0.114 0.000 2.333 93 E HA -0.062 4.288 4.350 0.001 0.000 0.198 93 E C 2.229 178.814 176.600 -0.024 0.000 1.007 93 E CA 1.630 58.006 56.400 -0.039 0.000 0.845 93 E CB -0.439 29.244 29.700 -0.028 0.000 0.766 93 E HN 0.920 nan 8.360 nan 0.000 0.507 94 T N -3.209 111.322 114.554 -0.037 0.000 3.044 94 T HA 0.093 4.443 4.350 0.001 0.000 0.260 94 T C 0.966 175.677 174.700 0.018 0.000 1.019 94 T CA -0.411 61.685 62.100 -0.006 0.000 0.921 94 T CB -0.553 68.314 68.868 -0.002 0.000 1.053 94 T HN 0.073 nan 8.240 nan 0.000 0.533 95 C N 3.327 122.640 119.300 0.021 0.000 2.619 95 C HA 0.366 4.827 4.460 0.001 0.000 0.389 95 C C 1.797 176.847 174.990 0.100 0.000 1.314 95 C CA -0.392 58.692 59.018 0.111 0.000 1.678 95 C CB -0.842 27.055 27.740 0.262 0.000 2.398 95 C HN 0.612 nan 8.230 nan 0.000 0.582 96 K N 4.009 124.456 120.400 0.078 0.000 2.217 96 K HA -0.064 4.257 4.320 0.001 0.000 0.202 96 K C 2.166 178.779 176.600 0.021 0.000 1.051 96 K CA 1.454 57.766 56.287 0.042 0.000 0.952 96 K CB -0.049 32.468 32.500 0.029 0.000 0.736 96 K HN 0.833 nan 8.250 nan 0.000 0.453 97 A N 1.081 123.909 122.820 0.013 0.000 1.877 97 A HA -0.179 4.141 4.320 0.001 0.000 0.216 97 A C 2.359 179.898 177.584 -0.076 0.000 1.186 97 A CA 1.332 53.309 52.037 -0.099 0.000 0.620 97 A CB -0.982 17.827 19.000 -0.319 0.000 0.822 97 A HN 0.390 nan 8.150 nan 0.000 0.443 98 C N -1.054 118.267 119.300 0.035 0.000 2.425 98 C HA 0.063 4.523 4.460 0.001 0.000 0.277 98 C C 3.308 178.325 174.990 0.044 0.000 1.280 98 C CA 0.740 59.806 59.018 0.079 0.000 1.744 98 C CB -1.289 26.581 27.740 0.216 0.000 1.989 98 C HN 0.692 nan 8.230 nan 0.000 0.491 99 A N -0.147 122.697 122.820 0.039 0.000 1.902 99 A HA -0.241 4.080 4.320 0.001 0.000 0.217 99 A C 2.039 179.628 177.584 0.008 0.000 1.181 99 A CA 1.691 53.742 52.037 0.025 0.000 0.623 99 A CB -0.530 18.484 19.000 0.023 0.000 0.818 99 A HN 0.744 nan 8.150 nan 0.000 0.443 100 Q N -0.313 119.484 119.800 -0.005 0.000 2.020 100 Q HA -0.093 4.247 4.340 0.001 0.000 0.198 100 Q C 2.059 178.048 176.000 -0.018 0.000 0.974 100 Q CA 1.882 57.676 55.803 -0.015 0.000 0.829 100 Q CB -0.515 28.207 28.738 -0.027 0.000 0.894 100 Q HN 0.704 nan 8.270 nan 0.000 0.433 101 V N -1.034 118.864 119.914 -0.028 0.000 3.186 101 V HA -0.116 4.004 4.120 0.001 0.000 0.270 101 V C 1.093 177.182 176.094 -0.009 0.000 1.149 101 V CA 1.788 64.072 62.300 -0.027 0.000 1.160 101 V CB -0.382 31.416 31.823 -0.042 0.000 0.758 101 V HN 0.270 nan 8.190 nan 0.000 0.516 102 N N -0.135 118.566 118.700 0.001 0.000 2.166 102 N HA 0.390 5.130 4.740 0.001 0.000 0.213 102 N C 1.345 176.860 175.510 0.007 0.000 1.222 102 N CA 0.728 53.783 53.050 0.009 0.000 0.900 102 N CB 0.619 39.118 38.487 0.021 0.000 1.055 102 N HN 0.497 nan 8.380 nan 0.000 0.515 103 A N -0.033 122.788 122.820 0.003 0.000 2.276 103 A HA 0.092 4.413 4.320 0.001 0.000 0.212 103 A C 0.763 178.347 177.584 -0.000 0.000 1.230 103 A CA 0.098 52.136 52.037 0.003 0.000 0.844 103 A CB -0.545 18.456 19.000 0.001 0.000 0.860 103 A HN 0.224 nan 8.150 nan 0.000 0.486 104 S N 1.017 116.716 115.700 -0.001 0.000 3.697 104 S HA 0.310 4.781 4.470 0.001 0.000 0.207 104 S C -0.006 174.594 174.600 -0.001 0.000 1.459 104 S CA -0.714 57.485 58.200 -0.003 0.000 1.122 104 S CB -0.829 62.368 63.200 -0.005 0.000 1.311 104 S HN 0.557 nan 8.310 nan 0.000 0.487 105 K N 0.427 120.827 120.400 0.000 0.000 2.221 105 K HA 0.700 5.020 4.320 0.001 0.000 0.258 105 K C -0.525 176.075 176.600 0.001 0.000 0.944 105 K CA -0.626 55.662 56.287 0.001 0.000 0.823 105 K CB 1.663 34.165 32.500 0.003 0.000 1.113 105 K HN 0.340 nan 8.250 nan 0.000 0.431 106 S N 0.000 115.700 115.700 0.001 0.000 2.498 106 S HA 0.000 4.470 4.470 0.001 0.000 0.327 106 S CA 0.000 58.200 58.200 0.000 0.000 1.107 106 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517