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 1nw2_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATMTLTDANF QQAIQGDKPV LVDFWAAWCG PCRMMAPVLE EFAEAHADKV DATA SEQUENCE TVAKLNVDEN PETTSQFGIM SIPTLILFKG GEPVKQLIGY QPKEQLEAQL DATA SEQUENCE ADVLQ 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 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 T N -1.588 112.961 114.554 -0.008 0.000 2.942 2 T HA 0.768 5.118 4.350 0.000 0.000 0.289 2 T C 0.200 174.896 174.700 -0.005 0.000 1.044 2 T CA -0.461 61.637 62.100 -0.003 0.000 1.023 2 T CB 1.551 70.413 68.868 -0.009 0.000 1.123 2 T HN 1.148 nan 8.240 nan 0.000 0.512 3 M N 0.823 120.422 119.600 -0.002 0.000 2.367 3 M HA 0.573 5.053 4.480 0.000 0.000 0.339 3 M C -0.966 175.340 176.300 0.011 0.000 1.177 3 M CA -0.383 54.916 55.300 -0.002 0.000 1.068 3 M CB 1.333 33.925 32.600 -0.013 0.000 1.602 3 M HN 0.516 nan 8.290 nan 0.000 0.457 4 T N 5.124 119.692 114.554 0.023 0.000 2.728 4 T HA 0.537 4.887 4.350 0.000 0.000 0.296 4 T C -0.139 174.587 174.700 0.043 0.000 0.940 4 T CA -0.528 61.603 62.100 0.052 0.000 1.013 4 T CB 0.195 69.103 68.868 0.067 0.000 0.912 4 T HN 0.549 nan 8.240 nan 0.000 0.484 5 L N 3.616 124.872 121.223 0.054 0.000 2.334 5 L HA 0.706 5.046 4.340 0.000 0.000 0.275 5 L C 0.892 177.811 176.870 0.081 0.000 1.036 5 L CA -0.867 54.014 54.840 0.069 0.000 0.807 5 L CB 1.636 43.760 42.059 0.108 0.000 1.231 5 L HN 0.690 nan 8.230 nan 0.000 0.438 6 T N -3.959 110.651 114.554 0.094 0.000 2.887 6 T HA 0.270 4.620 4.350 0.000 0.000 0.292 6 T C 0.324 175.084 174.700 0.100 0.000 1.087 6 T CA -0.796 61.343 62.100 0.065 0.000 1.009 6 T CB 1.835 70.730 68.868 0.045 0.000 1.203 6 T HN 0.432 nan 8.240 nan 0.000 0.518 7 D N 0.487 120.919 120.400 0.053 0.000 2.221 7 D HA -0.057 4.583 4.640 0.000 0.000 0.204 7 D C 2.150 178.501 176.300 0.085 0.000 0.982 7 D CA 1.600 55.632 54.000 0.055 0.000 0.857 7 D CB -0.437 40.372 40.800 0.015 0.000 0.934 7 D HN 0.722 nan 8.370 nan 0.000 0.475 8 A N 1.325 124.184 122.820 0.066 0.000 1.872 8 A HA -0.145 4.175 4.320 0.000 0.000 0.214 8 A C 1.740 179.364 177.584 0.067 0.000 1.187 8 A CA 1.461 53.532 52.037 0.056 0.000 0.614 8 A CB -0.633 18.388 19.000 0.036 0.000 0.826 8 A HN 0.485 nan 8.150 nan 0.000 0.442 9 N N -2.380 116.363 118.700 0.071 0.000 2.280 9 N HA 0.079 4.819 4.740 0.000 0.000 0.192 9 N C 1.378 176.915 175.510 0.046 0.000 1.109 9 N CA 0.102 53.179 53.050 0.045 0.000 0.855 9 N CB -0.089 38.410 38.487 0.019 0.000 0.974 9 N HN 0.325 nan 8.380 nan 0.000 0.482 10 F N 2.254 122.183 119.950 -0.035 0.000 2.051 10 F HA -0.207 4.320 4.527 0.000 0.000 0.296 10 F C 2.782 178.535 175.800 -0.078 0.000 1.122 10 F CA 1.698 59.661 58.000 -0.063 0.000 1.201 10 F CB -0.316 38.667 39.000 -0.029 0.000 0.978 10 F HN 0.023 nan 8.300 nan 0.000 0.472 11 Q N 0.754 120.664 119.800 0.183 0.000 2.096 11 Q HA -0.289 4.051 4.340 0.000 0.000 0.208 11 Q C 2.136 178.079 176.000 -0.097 0.000 0.993 11 Q CA 2.424 58.269 55.803 0.069 0.000 0.862 11 Q CB -0.580 28.237 28.738 0.132 0.000 0.915 11 Q HN 0.646 nan 8.270 nan 0.000 0.416 12 Q N -1.085 118.671 119.800 -0.074 0.000 2.124 12 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 12 Q C 2.040 177.948 176.000 -0.152 0.000 0.977 12 Q CA 1.301 57.053 55.803 -0.085 0.000 0.850 12 Q CB -0.277 28.433 28.738 -0.048 0.000 0.901 12 Q HN 0.496 nan 8.270 nan 0.000 0.429 13 A N 1.713 124.391 122.820 -0.236 0.000 1.933 13 A HA -0.154 4.166 4.320 0.000 0.000 0.218 13 A C 2.042 179.418 177.584 -0.347 0.000 1.175 13 A CA 1.365 53.231 52.037 -0.285 0.000 0.628 13 A CB -0.796 17.999 19.000 -0.342 0.000 0.814 13 A HN 0.560 nan 8.150 nan 0.000 0.444 14 I N -3.848 116.411 120.570 -0.518 0.000 3.646 14 I HA 0.034 4.204 4.170 0.000 0.000 0.301 14 I C 1.195 177.188 176.117 -0.207 0.000 1.276 14 I CA 0.447 61.470 61.300 -0.462 0.000 1.254 14 I CB -0.008 37.494 38.000 -0.830 0.000 1.020 14 I HN 0.069 nan 8.210 nan 0.000 0.473 15 Q N 1.980 121.687 119.800 -0.155 0.000 2.402 15 Q HA 0.285 4.625 4.340 0.000 0.000 0.206 15 Q C 1.296 177.268 176.000 -0.047 0.000 0.919 15 Q CA 0.577 56.337 55.803 -0.071 0.000 0.923 15 Q CB 0.101 28.806 28.738 -0.055 0.000 1.048 15 Q HN 0.631 nan 8.270 nan 0.000 0.515 16 G N 1.091 109.855 108.800 -0.060 0.000 2.716 16 G HA2 0.013 3.973 3.960 0.000 0.000 0.251 16 G HA3 0.013 3.973 3.960 0.000 0.000 0.251 16 G C 0.316 175.206 174.900 -0.017 0.000 1.224 16 G CA -0.278 44.800 45.100 -0.037 0.000 0.891 16 G HN 0.039 nan 8.290 nan 0.000 0.561 17 D N -0.557 119.838 120.400 -0.008 0.000 2.123 17 D HA -0.051 4.589 4.640 0.000 0.000 0.200 17 D C 1.126 177.431 176.300 0.008 0.000 0.976 17 D CA 0.777 54.778 54.000 0.003 0.000 0.831 17 D CB 0.051 40.852 40.800 0.002 0.000 0.974 17 D HN 0.336 nan 8.370 nan 0.000 0.469 18 K N 2.057 122.459 120.400 0.003 0.000 2.436 18 K HA 0.097 4.417 4.320 0.000 0.000 0.282 18 K C -2.473 174.138 176.600 0.019 0.000 1.044 18 K CA -1.364 54.929 56.287 0.010 0.000 1.028 18 K CB 0.714 33.216 32.500 0.003 0.000 0.919 18 K HN -0.208 nan 8.250 nan 0.000 0.474 19 P HA -0.098 nan 4.420 nan 0.000 0.265 19 P C -1.248 176.089 177.300 0.062 0.000 1.187 19 P CA -0.124 63.011 63.100 0.058 0.000 0.766 19 P CB 0.599 32.335 31.700 0.059 0.000 0.820 20 V N 4.244 124.215 119.914 0.094 0.000 2.444 20 V HA 0.265 4.385 4.120 0.000 0.000 0.294 20 V C -0.173 176.022 176.094 0.168 0.000 1.022 20 V CA -0.655 61.697 62.300 0.087 0.000 0.850 20 V CB 1.519 33.337 31.823 -0.009 0.000 0.992 20 V HN 0.331 nan 8.190 nan 0.000 0.426 21 L N 7.134 128.428 121.223 0.118 0.000 2.255 21 L HA 0.580 4.920 4.340 0.000 0.000 0.289 21 L C -0.333 176.607 176.870 0.117 0.000 1.046 21 L CA 0.225 55.130 54.840 0.108 0.000 0.816 21 L CB 1.268 43.362 42.059 0.059 0.000 1.197 21 L HN 0.472 nan 8.230 nan 0.000 0.427 22 V N 4.212 124.247 119.914 0.202 0.000 2.370 22 V HA 0.294 4.414 4.120 0.000 0.000 0.279 22 V C -0.357 175.812 176.094 0.125 0.000 1.029 22 V CA -0.665 61.722 62.300 0.145 0.000 0.870 22 V CB 1.417 33.399 31.823 0.264 0.000 0.984 22 V HN 0.700 nan 8.190 nan 0.000 0.451 23 D N 4.270 124.692 120.400 0.036 0.000 2.396 23 D HA 0.326 4.966 4.640 0.000 0.000 0.225 23 D C -0.702 175.661 176.300 0.105 0.000 1.121 23 D CA -0.252 53.813 54.000 0.108 0.000 0.853 23 D CB 0.352 41.193 40.800 0.068 0.000 1.043 23 D HN 0.266 nan 8.370 nan 0.000 0.500 24 F N 5.307 125.347 119.950 0.149 0.000 2.413 24 F HA 0.336 4.863 4.527 -0.000 0.000 0.359 24 F C 0.223 176.091 175.800 0.114 0.000 1.122 24 F CA -0.598 57.462 58.000 0.100 0.000 1.160 24 F CB 0.356 39.380 39.000 0.040 0.000 1.146 24 F HN 0.297 nan 8.300 nan 0.000 0.514 25 W N 2.388 123.685 121.300 -0.005 0.000 2.975 25 W HA 0.914 5.574 4.660 0.000 0.000 0.342 25 W C -1.777 174.615 176.519 -0.211 0.000 1.168 25 W CA -1.874 55.402 57.345 -0.115 0.000 1.141 25 W CB 1.354 30.749 29.460 -0.108 0.000 1.445 25 W HN 0.605 nan 8.180 nan 0.000 0.560 26 A N 0.280 122.908 122.820 -0.319 0.000 2.498 26 A HA 0.678 4.998 4.320 0.000 0.000 0.298 26 A C 0.497 177.883 177.584 -0.330 0.000 1.075 26 A CA -0.129 51.489 52.037 -0.699 0.000 0.714 26 A CB 1.354 19.592 19.000 -1.271 0.000 1.299 26 A HN 1.283 nan 8.150 nan 0.000 0.407 27 A N 0.682 123.384 122.820 -0.197 0.000 1.972 27 A HA -0.066 4.254 4.320 0.000 0.000 0.219 27 A C 1.524 179.173 177.584 0.109 0.000 1.169 27 A CA 1.762 53.873 52.037 0.122 0.000 0.635 27 A CB -0.699 18.392 19.000 0.151 0.000 0.810 27 A HN 1.323 nan 8.150 nan 0.000 0.446 28 W N -1.566 119.796 121.300 0.102 0.000 3.180 28 W HA 0.260 4.920 4.660 0.000 0.000 0.254 28 W C 0.508 177.078 176.519 0.086 0.000 1.318 28 W CA -0.584 56.807 57.345 0.077 0.000 1.608 28 W CB -1.632 27.855 29.460 0.045 0.000 1.124 28 W HN 0.272 nan 8.180 nan 0.000 0.694 29 C N 3.633 122.833 119.300 -0.167 0.000 2.642 29 C HA 0.385 4.845 4.460 0.000 0.000 0.420 29 C C 2.187 177.221 174.990 0.073 0.000 1.349 29 C CA 1.123 60.062 59.018 -0.132 0.000 1.821 29 C CB 0.367 27.968 27.740 -0.231 0.000 2.637 29 C HN 0.542 nan 8.230 nan 0.000 0.605 30 G N 5.738 114.610 108.800 0.120 0.000 2.556 30 G HA2 -0.031 3.929 3.960 0.000 0.000 0.215 30 G HA3 -0.031 3.929 3.960 0.000 0.000 0.215 30 G C -0.354 174.567 174.900 0.035 0.000 1.258 30 G CA 0.996 46.150 45.100 0.090 0.000 0.811 30 G HN 0.788 nan 8.290 nan 0.000 0.557 31 P HA 0.110 nan 4.420 nan 0.000 0.245 31 P C 1.406 178.746 177.300 0.067 0.000 1.212 31 P CA 0.237 63.345 63.100 0.014 0.000 0.774 31 P CB -0.133 31.602 31.700 0.059 0.000 0.999 32 C N 0.144 119.472 119.300 0.046 0.000 2.413 32 C HA -0.038 4.422 4.460 0.000 0.000 0.277 32 C C 2.866 177.837 174.990 -0.033 0.000 1.265 32 C CA 0.693 59.723 59.018 0.021 0.000 1.752 32 C CB -1.552 26.204 27.740 0.026 0.000 1.998 32 C HN 0.297 nan 8.230 nan 0.000 0.489 33 R N -0.112 120.367 120.500 -0.034 0.000 2.092 33 R HA -0.065 4.275 4.340 0.000 0.000 0.231 33 R C 2.284 178.572 176.300 -0.021 0.000 1.119 33 R CA 1.270 57.337 56.100 -0.054 0.000 0.970 33 R CB -0.309 29.968 30.300 -0.039 0.000 0.864 33 R HN 0.544 nan 8.270 nan 0.000 0.440 34 M N -0.191 119.409 119.600 -0.001 0.000 2.159 34 M HA -0.174 4.306 4.480 0.000 0.000 0.263 34 M C 1.871 178.272 176.300 0.168 0.000 1.063 34 M CA 1.528 56.843 55.300 0.024 0.000 1.110 34 M CB 0.170 32.699 32.600 -0.118 0.000 1.374 34 M HN 0.136 nan 8.290 nan 0.000 0.411 35 M N -0.592 119.121 119.600 0.189 0.000 2.319 35 M HA -0.064 4.416 4.480 0.000 0.000 0.265 35 M C 2.271 178.587 176.300 0.026 0.000 1.068 35 M CA 1.174 56.565 55.300 0.152 0.000 1.118 35 M CB -0.898 31.762 32.600 0.100 0.000 1.395 35 M HN 0.461 nan 8.290 nan 0.000 0.435 36 A N 2.051 124.859 122.820 -0.019 0.000 1.859 36 A HA -0.174 4.146 4.320 0.000 0.000 0.218 36 A C -0.267 177.298 177.584 -0.032 0.000 1.209 36 A CA 2.078 54.073 52.037 -0.069 0.000 0.639 36 A CB -2.303 16.635 19.000 -0.104 0.000 0.835 36 A HN 0.355 nan 8.150 nan 0.000 0.450 37 P HA -0.058 nan 4.420 nan 0.000 0.225 37 P C 1.435 178.753 177.300 0.030 0.000 1.148 37 P CA 1.377 64.484 63.100 0.011 0.000 0.779 37 P CB -0.171 31.540 31.700 0.018 0.000 0.780 38 V N 0.234 120.167 119.914 0.031 0.000 2.346 38 V HA -0.166 3.954 4.120 0.000 0.000 0.244 38 V C 2.762 178.884 176.094 0.046 0.000 1.037 38 V CA 1.396 63.713 62.300 0.029 0.000 1.029 38 V CB -1.133 30.674 31.823 -0.027 0.000 0.663 38 V HN 0.006 nan 8.190 nan 0.000 0.454 39 L N -0.113 121.116 121.223 0.009 0.000 2.141 39 L HA -0.116 4.224 4.340 0.000 0.000 0.209 39 L C 2.651 179.578 176.870 0.095 0.000 1.094 39 L CA 1.372 56.232 54.840 0.033 0.000 0.763 39 L CB -0.513 41.528 42.059 -0.029 0.000 0.908 39 L HN 0.410 nan 8.230 nan 0.000 0.437 40 E N 0.754 120.984 120.200 0.050 0.000 2.017 40 E HA -0.289 4.061 4.350 0.000 0.000 0.193 40 E C 1.995 178.638 176.600 0.073 0.000 0.997 40 E CA 1.559 57.984 56.400 0.042 0.000 0.804 40 E CB 0.044 29.750 29.700 0.010 0.000 0.757 40 E HN 0.487 nan 8.360 nan 0.000 0.448 41 E N -0.672 119.579 120.200 0.083 0.000 2.110 41 E HA -0.182 4.168 4.350 0.000 0.000 0.193 41 E C 2.059 178.745 176.600 0.142 0.000 0.988 41 E CA 0.757 57.209 56.400 0.087 0.000 0.804 41 E CB -0.223 29.526 29.700 0.082 0.000 0.745 41 E HN 0.213 nan 8.360 nan 0.000 0.458 42 F N 1.013 120.997 119.950 0.058 0.000 2.102 42 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 42 F C 2.137 178.047 175.800 0.184 0.000 1.105 42 F CA 1.622 59.688 58.000 0.110 0.000 1.239 42 F CB -0.437 38.539 39.000 -0.040 0.000 0.991 42 F HN 0.056 nan 8.300 nan 0.000 0.474 43 A N -0.005 122.947 122.820 0.219 0.000 1.933 43 A HA -0.214 4.106 4.320 0.000 0.000 0.218 43 A C 2.084 179.686 177.584 0.029 0.000 1.175 43 A CA 1.938 54.044 52.037 0.115 0.000 0.628 43 A CB -0.853 18.208 19.000 0.101 0.000 0.814 43 A HN 0.573 nan 8.150 nan 0.000 0.444 44 E N -0.400 119.812 120.200 0.020 0.000 2.150 44 E HA -0.031 4.319 4.350 0.000 0.000 0.193 44 E C 1.935 178.484 176.600 -0.086 0.000 0.985 44 E CA 0.864 57.250 56.400 -0.024 0.000 0.814 44 E CB -0.208 29.483 29.700 -0.014 0.000 0.752 44 E HN 0.604 nan 8.360 nan 0.000 0.466 45 A N 0.506 123.249 122.820 -0.127 0.000 2.251 45 A HA -0.003 4.317 4.320 0.000 0.000 0.209 45 A C 0.358 177.508 177.584 -0.723 0.000 1.187 45 A CA 0.436 52.263 52.037 -0.350 0.000 0.823 45 A CB -0.186 18.601 19.000 -0.355 0.000 0.846 45 A HN 0.186 nan 8.150 nan 0.000 0.486 46 H N -2.244 116.633 119.070 -0.321 0.000 2.777 46 H HA 0.453 5.009 4.556 -0.000 0.000 0.244 46 H C 1.520 176.744 175.328 -0.172 0.000 1.185 46 H CA -0.028 55.836 56.048 -0.306 0.000 0.945 46 H CB -0.011 29.425 29.762 -0.542 0.000 1.994 46 H HN 0.300 nan 8.280 nan 0.000 0.638 47 A N 1.127 123.913 122.820 -0.056 0.000 1.948 47 A HA -0.249 4.071 4.320 0.000 0.000 0.220 47 A C 1.971 179.544 177.584 -0.018 0.000 1.177 47 A CA 2.159 54.179 52.037 -0.027 0.000 0.636 47 A CB -0.224 18.754 19.000 -0.037 0.000 0.815 47 A HN 0.600 nan 8.150 nan 0.000 0.449 48 D N -1.259 119.122 120.400 -0.032 0.000 2.349 48 D HA -0.006 4.634 4.640 0.000 0.000 0.224 48 D C 1.209 177.505 176.300 -0.006 0.000 1.029 48 D CA 0.780 54.767 54.000 -0.022 0.000 0.879 48 D CB -0.078 40.702 40.800 -0.033 0.000 0.906 48 D HN 0.511 nan 8.370 nan 0.000 0.528 49 K N -0.495 119.910 120.400 0.009 0.000 2.412 49 K HA 0.299 4.619 4.320 0.000 0.000 0.202 49 K C -0.186 176.442 176.600 0.046 0.000 1.102 49 K CA -0.104 56.201 56.287 0.030 0.000 1.027 49 K CB 2.343 34.872 32.500 0.048 0.000 0.931 49 K HN -0.016 nan 8.250 nan 0.000 0.557 50 V N 0.821 120.764 119.914 0.049 0.000 3.177 50 V HA 0.227 4.347 4.120 0.000 0.000 0.287 50 V C -1.921 174.207 176.094 0.056 0.000 1.465 50 V CA -0.732 61.606 62.300 0.063 0.000 1.020 50 V CB 2.218 34.104 31.823 0.106 0.000 1.152 50 V HN 0.256 nan 8.190 nan 0.000 0.448 51 T N 2.235 116.818 114.554 0.048 0.000 2.771 51 T HA 0.760 5.110 4.350 0.000 0.000 0.281 51 T C -0.685 174.045 174.700 0.051 0.000 0.982 51 T CA -0.582 61.538 62.100 0.033 0.000 0.978 51 T CB 1.276 70.144 68.868 0.001 0.000 0.930 51 T HN 0.764 nan 8.240 nan 0.000 0.447 52 V N 3.175 123.125 119.914 0.061 0.000 2.383 52 V HA 0.744 4.864 4.120 0.000 0.000 0.275 52 V C 0.513 176.625 176.094 0.029 0.000 1.036 52 V CA -0.514 61.827 62.300 0.068 0.000 0.889 52 V CB 0.512 32.398 31.823 0.104 0.000 0.985 52 V HN 1.280 nan 8.190 nan 0.000 0.459 53 A N 5.635 128.467 122.820 0.020 0.000 2.430 53 A HA 0.905 5.225 4.320 0.000 0.000 0.300 53 A C -0.699 176.891 177.584 0.010 0.000 1.124 53 A CA -0.928 51.111 52.037 0.003 0.000 0.766 53 A CB 1.756 20.741 19.000 -0.025 0.000 1.328 53 A HN 0.731 nan 8.150 nan 0.000 0.424 54 K N 0.249 120.669 120.400 0.033 0.000 2.324 54 K HA 0.639 4.959 4.320 0.000 0.000 0.253 54 K C -1.747 174.932 176.600 0.132 0.000 0.932 54 K CA -0.397 55.957 56.287 0.111 0.000 0.799 54 K CB 2.537 35.114 32.500 0.127 0.000 1.154 54 K HN 0.536 nan 8.250 nan 0.000 0.425 55 L N 2.815 124.069 121.223 0.052 0.000 2.372 55 L HA 0.356 4.696 4.340 0.000 0.000 0.273 55 L C -1.054 175.647 176.870 -0.281 0.000 0.989 55 L CA -0.722 54.046 54.840 -0.120 0.000 0.841 55 L CB 1.276 43.104 42.059 -0.386 0.000 1.225 55 L HN 0.548 nan 8.230 nan 0.000 0.414 56 N N 3.571 122.040 118.700 -0.386 0.000 2.420 56 N HA 0.038 4.778 4.740 0.000 0.000 0.262 56 N C 1.011 176.197 175.510 -0.540 0.000 1.144 56 N CA 0.123 52.582 53.050 -0.985 0.000 0.952 56 N CB 1.648 39.652 38.487 -0.804 0.000 1.081 56 N HN 0.594 nan 8.380 nan 0.000 0.480 57 V N 0.937 120.557 119.914 -0.491 0.000 2.626 57 V HA -0.083 4.037 4.120 0.000 0.000 0.252 57 V C 1.165 177.169 176.094 -0.150 0.000 1.067 57 V CA 1.445 63.628 62.300 -0.194 0.000 1.081 57 V CB -0.310 31.471 31.823 -0.070 0.000 0.686 57 V HN 0.457 nan 8.190 nan 0.000 0.468 58 D N 0.973 121.237 120.400 -0.227 0.000 2.263 58 D HA -0.121 4.519 4.640 0.000 0.000 0.208 58 D C 1.865 178.113 176.300 -0.087 0.000 0.971 58 D CA 1.785 55.722 54.000 -0.105 0.000 0.867 58 D CB 0.078 40.809 40.800 -0.116 0.000 0.929 58 D HN 0.746 nan 8.370 nan 0.000 0.492 59 E N -0.531 119.592 120.200 -0.128 0.000 2.601 59 E HA 0.136 4.486 4.350 0.000 0.000 0.219 59 E C -0.033 176.531 176.600 -0.060 0.000 0.964 59 E CA -0.123 56.231 56.400 -0.078 0.000 1.050 59 E CB 0.724 30.379 29.700 -0.076 0.000 1.068 59 E HN 0.056 nan 8.360 nan 0.000 0.496 60 N N 1.523 120.180 118.700 -0.071 0.000 2.765 60 N HA 0.142 4.882 4.740 0.000 0.000 0.277 60 N C -2.401 173.094 175.510 -0.025 0.000 1.750 60 N CA -1.030 51.993 53.050 -0.045 0.000 0.827 60 N CB 1.529 39.981 38.487 -0.058 0.000 1.200 60 N HN -0.034 nan 8.380 nan 0.000 0.494 61 P HA -0.089 nan 4.420 nan 0.000 0.220 61 P C 1.283 178.578 177.300 -0.009 0.000 1.148 61 P CA 1.120 64.217 63.100 -0.005 0.000 0.803 61 P CB 0.627 32.324 31.700 -0.006 0.000 0.782 62 E N -0.717 119.472 120.200 -0.018 0.000 2.015 62 E HA -0.109 4.241 4.350 0.000 0.000 0.191 62 E C 2.027 178.598 176.600 -0.048 0.000 0.991 62 E CA 1.536 57.917 56.400 -0.031 0.000 0.802 62 E CB -1.607 28.078 29.700 -0.025 0.000 0.759 62 E HN 0.203 nan 8.360 nan 0.000 0.447 63 T N 1.430 115.949 114.554 -0.057 0.000 2.720 63 T HA -0.118 4.232 4.350 0.000 0.000 0.268 63 T C 1.974 176.726 174.700 0.087 0.000 1.037 63 T CA 1.910 63.955 62.100 -0.091 0.000 1.144 63 T CB -0.457 68.210 68.868 -0.335 0.000 0.864 63 T HN 0.197 nan 8.240 nan 0.000 0.444 64 T N 1.431 116.054 114.554 0.115 0.000 2.652 64 T HA -0.144 4.206 4.350 0.000 0.000 0.267 64 T C 2.308 177.027 174.700 0.031 0.000 1.039 64 T CA 1.641 63.828 62.100 0.145 0.000 1.153 64 T CB -0.566 68.373 68.868 0.117 0.000 0.863 64 T HN 0.412 nan 8.240 nan 0.000 0.428 65 S N 0.740 116.434 115.700 -0.010 0.000 2.368 65 S HA -0.168 4.302 4.470 0.000 0.000 0.225 65 S C 2.162 176.695 174.600 -0.112 0.000 1.030 65 S CA 1.331 59.502 58.200 -0.048 0.000 0.999 65 S CB -0.407 62.765 63.200 -0.046 0.000 0.844 65 S HN 0.539 nan 8.310 nan 0.000 0.459 66 Q N -0.887 118.803 119.800 -0.184 0.000 2.197 66 Q HA -0.101 4.239 4.340 0.000 0.000 0.207 66 Q C 0.736 176.365 176.000 -0.618 0.000 0.984 66 Q CA 1.434 56.991 55.803 -0.410 0.000 0.869 66 Q CB -0.211 28.205 28.738 -0.537 0.000 0.906 66 Q HN 0.651 nan 8.270 nan 0.000 0.426 67 F N -0.877 119.034 119.950 -0.065 0.000 2.647 67 F HA 0.313 4.840 4.527 0.000 0.000 0.300 67 F C 1.162 176.876 175.800 -0.143 0.000 1.106 67 F CA 0.093 58.038 58.000 -0.091 0.000 1.313 67 F CB 0.620 39.549 39.000 -0.118 0.000 1.007 67 F HN 0.025 nan 8.300 nan 0.000 0.536 68 G N 1.402 110.182 108.800 -0.033 0.000 2.321 68 G HA2 -0.302 3.658 3.960 0.000 0.000 0.287 68 G HA3 -0.302 3.658 3.960 0.000 0.000 0.287 68 G C 0.381 175.248 174.900 -0.055 0.000 1.018 68 G CA -0.250 44.826 45.100 -0.039 0.000 0.855 68 G HN 0.184 nan 8.290 nan 0.000 0.507 69 I N -0.572 119.942 120.570 -0.093 0.000 2.775 69 I HA 0.078 4.248 4.170 0.000 0.000 0.290 69 I C 1.549 177.647 176.117 -0.032 0.000 1.203 69 I CA 0.967 62.193 61.300 -0.123 0.000 1.433 69 I CB 0.649 38.547 38.000 -0.170 0.000 1.354 69 I HN 0.274 nan 8.210 nan 0.000 0.579 70 M N 2.678 122.271 119.600 -0.011 0.000 2.583 70 M HA 0.068 4.548 4.480 0.000 0.000 0.217 70 M C 0.599 176.946 176.300 0.079 0.000 1.655 70 M CA 0.353 55.672 55.300 0.032 0.000 1.114 70 M CB 0.272 32.883 32.600 0.017 0.000 1.384 70 M HN 0.426 nan 8.290 nan 0.000 0.562 71 S N 1.861 117.596 115.700 0.059 0.000 2.562 71 S HA 0.528 4.998 4.470 0.000 0.000 0.275 71 S C -0.395 174.264 174.600 0.097 0.000 1.281 71 S CA -0.375 57.880 58.200 0.092 0.000 1.045 71 S CB 1.206 64.442 63.200 0.059 0.000 0.962 71 S HN 0.121 nan 8.310 nan 0.000 0.503 72 I N 4.447 125.092 120.570 0.126 0.000 2.447 72 I HA 0.381 4.551 4.170 0.000 0.000 0.287 72 I C -2.236 173.907 176.117 0.043 0.000 1.023 72 I CA -2.543 58.776 61.300 0.032 0.000 1.083 72 I CB 1.512 39.384 38.000 -0.213 0.000 1.245 72 I HN 0.396 nan 8.210 nan 0.000 0.434 73 P HA 0.350 nan 4.420 nan 0.000 0.279 73 P C -0.616 176.739 177.300 0.093 0.000 1.252 73 P CA -0.160 62.993 63.100 0.088 0.000 0.811 73 P CB 1.542 33.301 31.700 0.098 0.000 1.035 74 T N 1.987 116.626 114.554 0.141 0.000 2.881 74 T HA 0.499 4.849 4.350 0.000 0.000 0.290 74 T C -0.324 174.497 174.700 0.202 0.000 1.000 74 T CA -0.394 61.764 62.100 0.096 0.000 0.978 74 T CB 0.643 69.497 68.868 -0.023 0.000 0.997 74 T HN 0.219 nan 8.240 nan 0.000 0.443 75 L N 4.169 125.453 121.223 0.103 0.000 2.341 75 L HA 0.661 5.001 4.340 0.000 0.000 0.278 75 L C -0.748 176.154 176.870 0.052 0.000 1.005 75 L CA -0.825 54.083 54.840 0.113 0.000 0.818 75 L CB 1.480 43.537 42.059 -0.003 0.000 1.259 75 L HN 0.510 nan 8.230 nan 0.000 0.418 76 I N 4.231 124.865 120.570 0.108 0.000 2.466 76 I HA 0.286 4.456 4.170 0.000 0.000 0.289 76 I C -0.913 175.121 176.117 -0.138 0.000 1.026 76 I CA -0.738 60.496 61.300 -0.109 0.000 1.078 76 I CB 2.432 40.281 38.000 -0.251 0.000 1.249 76 I HN 0.330 nan 8.210 nan 0.000 0.429 77 L N 7.168 128.259 121.223 -0.219 0.000 2.264 77 L HA 0.522 4.862 4.340 0.000 0.000 0.289 77 L C -1.276 175.441 176.870 -0.255 0.000 1.044 77 L CA 0.312 55.079 54.840 -0.122 0.000 0.807 77 L CB 0.385 42.401 42.059 -0.072 0.000 1.192 77 L HN 0.240 nan 8.230 nan 0.000 0.425 78 F N 4.772 124.713 119.950 -0.016 0.000 2.420 78 F HA 0.577 5.104 4.527 0.000 0.000 0.342 78 F C 0.281 176.075 175.800 -0.011 0.000 1.113 78 F CA -0.377 57.612 58.000 -0.018 0.000 1.059 78 F CB 1.376 40.347 39.000 -0.049 0.000 1.128 78 F HN 0.320 nan 8.300 nan 0.000 0.475 79 K N 1.259 121.757 120.400 0.164 0.000 2.535 79 K HA 0.460 4.780 4.320 0.000 0.000 0.250 79 K C 0.111 176.775 176.600 0.106 0.000 0.948 79 K CA -0.527 55.822 56.287 0.103 0.000 0.796 79 K CB 1.998 34.531 32.500 0.055 0.000 1.216 79 K HN 0.805 nan 8.250 nan 0.000 0.432 80 G N 1.623 110.474 108.800 0.085 0.000 2.249 80 G HA2 -0.264 3.696 3.960 0.000 0.000 0.273 80 G HA3 -0.264 3.696 3.960 0.000 0.000 0.273 80 G C 0.716 175.680 174.900 0.106 0.000 1.036 80 G CA 0.825 45.971 45.100 0.076 0.000 0.824 80 G HN 1.187 nan 8.290 nan 0.000 0.504 81 G N -1.921 106.959 108.800 0.132 0.000 2.168 81 G HA2 -0.213 3.747 3.960 0.000 0.000 0.263 81 G HA3 -0.213 3.747 3.960 0.000 0.000 0.263 81 G C 0.044 175.136 174.900 0.319 0.000 0.977 81 G CA 1.136 46.334 45.100 0.165 0.000 0.659 81 G HN 1.017 nan 8.290 nan 0.000 0.533 82 E N -0.092 120.303 120.200 0.326 0.000 2.288 82 E HA 0.464 4.814 4.350 0.000 0.000 0.268 82 E C -2.820 173.866 176.600 0.143 0.000 0.885 82 E CA -2.068 54.513 56.400 0.302 0.000 0.767 82 E CB 2.198 31.997 29.700 0.164 0.000 1.220 82 E HN 0.012 nan 8.360 nan 0.000 0.427 83 P HA 0.033 nan 4.420 nan 0.000 0.276 83 P C 0.752 177.940 177.300 -0.187 0.000 1.243 83 P CA -0.007 62.830 63.100 -0.438 0.000 0.768 83 P CB 0.651 32.120 31.700 -0.387 0.000 0.856 84 V N 0.731 120.534 119.914 -0.184 0.000 3.645 84 V HA 0.384 4.504 4.120 0.000 0.000 0.275 84 V C 0.445 176.482 176.094 -0.095 0.000 1.356 84 V CA 0.553 62.798 62.300 -0.091 0.000 1.051 84 V CB -0.584 31.211 31.823 -0.047 0.000 0.828 84 V HN 0.387 nan 8.190 nan 0.000 0.441 85 K N 0.389 120.705 120.400 -0.140 0.000 2.572 85 K HA 0.491 4.811 4.320 0.000 0.000 0.263 85 K C -1.691 174.824 176.600 -0.142 0.000 0.932 85 K CA -0.431 55.788 56.287 -0.113 0.000 0.838 85 K CB 2.364 34.814 32.500 -0.084 0.000 1.366 85 K HN 0.321 nan 8.250 nan 0.000 0.425 86 Q N 4.464 124.197 119.800 -0.112 0.000 2.331 86 Q HA 0.539 4.879 4.340 0.000 0.000 0.272 86 Q C -1.747 174.206 176.000 -0.078 0.000 1.062 86 Q CA -0.831 54.908 55.803 -0.108 0.000 0.806 86 Q CB 1.609 30.278 28.738 -0.115 0.000 1.312 86 Q HN 0.597 nan 8.270 nan 0.000 0.431 87 L N 3.567 124.748 121.223 -0.069 0.000 2.381 87 L HA 0.615 4.955 4.340 0.000 0.000 0.268 87 L C -0.796 176.052 176.870 -0.037 0.000 0.997 87 L CA -1.087 53.717 54.840 -0.060 0.000 0.818 87 L CB 1.938 43.946 42.059 -0.085 0.000 1.310 87 L HN 0.592 nan 8.230 nan 0.000 0.416 88 I N 1.355 121.911 120.570 -0.023 0.000 2.530 88 I HA 0.720 4.890 4.170 0.000 0.000 0.297 88 I C 0.613 176.741 176.117 0.018 0.000 1.011 88 I CA -0.172 61.129 61.300 0.002 0.000 1.107 88 I CB 1.318 39.321 38.000 0.006 0.000 1.285 88 I HN 0.780 nan 8.210 nan 0.000 0.436 89 G N 4.639 113.466 108.800 0.046 0.000 2.782 89 G HA2 -0.274 3.686 3.960 0.000 0.000 0.228 89 G HA3 -0.274 3.686 3.960 0.000 0.000 0.228 89 G C -0.712 174.245 174.900 0.094 0.000 1.372 89 G CA -0.541 44.607 45.100 0.080 0.000 0.862 89 G HN 0.711 nan 8.290 nan 0.000 0.547 90 Y N 1.428 121.728 120.300 0.001 0.000 2.717 90 Y HA 0.425 4.975 4.550 0.000 0.000 0.330 90 Y C 0.579 176.465 175.900 -0.024 0.000 1.217 90 Y CA 0.604 58.698 58.100 -0.011 0.000 1.506 90 Y CB 0.649 39.107 38.460 -0.004 0.000 1.268 90 Y HN 0.472 nan 8.280 nan 0.000 0.561 91 Q N 8.389 127.811 119.800 -0.630 0.000 2.394 91 Q HA 0.334 4.674 4.340 0.000 0.000 0.261 91 Q C -2.491 173.030 176.000 -0.798 0.000 1.023 91 Q CA -2.097 53.374 55.803 -0.554 0.000 0.720 91 Q CB 1.449 29.988 28.738 -0.332 0.000 1.241 91 Q HN 0.570 nan 8.270 nan 0.000 0.483 92 P HA -0.030 nan 4.420 nan 0.000 0.270 92 P C 0.940 178.099 177.300 -0.233 0.000 1.227 92 P CA -0.113 62.716 63.100 -0.452 0.000 0.788 92 P CB 1.149 32.769 31.700 -0.134 0.000 0.926 93 K N 1.343 121.684 120.400 -0.099 0.000 2.015 93 K HA -0.256 4.064 4.320 0.000 0.000 0.216 93 K C 1.496 178.096 176.600 0.001 0.000 1.052 93 K CA 2.020 58.295 56.287 -0.020 0.000 0.937 93 K CB -0.271 32.254 32.500 0.043 0.000 0.719 93 K HN 0.402 nan 8.250 nan 0.000 0.446 94 E N -0.225 119.977 120.200 0.003 0.000 2.268 94 E HA -0.214 4.136 4.350 0.000 0.000 0.195 94 E C 2.098 178.691 176.600 -0.011 0.000 0.995 94 E CA 0.813 57.223 56.400 0.016 0.000 0.836 94 E CB 0.060 29.772 29.700 0.020 0.000 0.763 94 E HN 0.298 nan 8.360 nan 0.000 0.491 95 Q N 1.012 120.779 119.800 -0.056 0.000 2.049 95 Q HA -0.059 4.281 4.340 0.000 0.000 0.198 95 Q C 1.990 177.923 176.000 -0.112 0.000 0.971 95 Q CA 1.115 56.870 55.803 -0.081 0.000 0.833 95 Q CB -0.204 28.465 28.738 -0.115 0.000 0.896 95 Q HN 0.280 nan 8.270 nan 0.000 0.434 96 L N 0.418 121.537 121.223 -0.173 0.000 2.042 96 L HA -0.222 4.118 4.340 0.000 0.000 0.210 96 L C 2.397 179.167 176.870 -0.167 0.000 1.076 96 L CA 1.814 56.481 54.840 -0.288 0.000 0.749 96 L CB -0.416 41.352 42.059 -0.484 0.000 0.893 96 L HN 0.347 nan 8.230 nan 0.000 0.432 97 E N 0.273 120.482 120.200 0.016 0.000 2.051 97 E HA -0.221 4.129 4.350 0.000 0.000 0.192 97 E C 2.027 178.673 176.600 0.077 0.000 0.991 97 E CA 1.722 58.218 56.400 0.160 0.000 0.799 97 E CB -0.137 29.666 29.700 0.173 0.000 0.748 97 E HN 0.391 nan 8.360 nan 0.000 0.449 98 A N 0.332 123.168 122.820 0.025 0.000 1.898 98 A HA -0.176 4.144 4.320 0.000 0.000 0.216 98 A C 2.155 179.736 177.584 -0.005 0.000 1.181 98 A CA 1.556 53.600 52.037 0.012 0.000 0.620 98 A CB -0.490 18.509 19.000 -0.001 0.000 0.819 98 A HN 0.259 nan 8.150 nan 0.000 0.442 99 Q N -0.539 119.239 119.800 -0.036 0.000 2.172 99 Q HA 0.070 4.410 4.340 0.000 0.000 0.200 99 Q C 1.887 177.862 176.000 -0.042 0.000 0.964 99 Q CA 0.939 56.712 55.803 -0.050 0.000 0.855 99 Q CB -0.146 28.540 28.738 -0.086 0.000 0.918 99 Q HN 0.713 nan 8.270 nan 0.000 0.444 100 L N -0.568 120.634 121.223 -0.034 0.000 2.513 100 L HA 0.177 4.517 4.340 0.000 0.000 0.222 100 L C 2.218 179.119 176.870 0.051 0.000 1.096 100 L CA 0.323 55.162 54.840 -0.001 0.000 0.857 100 L CB -0.403 41.653 42.059 -0.006 0.000 1.026 100 L HN 0.006 nan 8.230 nan 0.000 0.469 101 A N 1.504 124.360 122.820 0.060 0.000 1.927 101 A HA -0.279 4.041 4.320 0.000 0.000 0.220 101 A C 1.880 179.492 177.584 0.046 0.000 1.185 101 A CA 2.368 54.446 52.037 0.069 0.000 0.639 101 A CB -0.521 18.514 19.000 0.059 0.000 0.820 101 A HN 0.602 nan 8.150 nan 0.000 0.451 102 D N -0.368 120.049 120.400 0.028 0.000 2.340 102 D HA -0.003 4.637 4.640 0.000 0.000 0.220 102 D C 1.232 177.542 176.300 0.017 0.000 1.039 102 D CA 1.195 55.207 54.000 0.020 0.000 0.866 102 D CB -0.449 40.357 40.800 0.011 0.000 0.913 102 D HN 0.524 nan 8.370 nan 0.000 0.523 103 V N -2.510 117.415 119.914 0.019 0.000 3.643 103 V HA 0.303 4.423 4.120 0.000 0.000 0.280 103 V C 1.580 177.692 176.094 0.029 0.000 1.351 103 V CA -0.165 62.144 62.300 0.015 0.000 1.073 103 V CB -0.396 31.425 31.823 -0.002 0.000 0.863 103 V HN 0.046 nan 8.190 nan 0.000 0.436 104 L N 1.006 122.256 121.223 0.045 0.000 2.848 104 L HA 0.504 4.844 4.340 0.000 0.000 0.240 104 L C 0.395 177.293 176.870 0.047 0.000 1.232 104 L CA 0.394 55.268 54.840 0.057 0.000 1.031 104 L CB 0.118 42.230 42.059 0.087 0.000 1.338 104 L HN 0.528 nan 8.230 nan 0.000 0.509 105 Q N 0.000 119.821 119.800 0.035 0.000 2.315 105 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 105 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 105 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 105 Q HN 0.000 nan 8.270 nan 0.000 0.481