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 3hze_1_D DATA FIRST_RESID 2 DATA SEQUENCE ATYYYILASK KFLTEEEPLE EVFRERQRHY REQGKEIDFW LVPEPAFLEQ DATA SEQUENCE PQFAEQKARC PQPAAAIIST NQQFIQWLKL RLEYVLXGQF TSEEVPNPLA DATA SEQUENCE SLASVLE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.476 177.584 -0.180 0.000 1.274 2 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 2 A CB 0.000 18.872 19.000 -0.214 0.000 0.831 3 T N 1.434 115.784 114.554 -0.339 0.000 2.771 3 T HA 0.618 4.968 4.350 0.000 0.000 0.281 3 T C -1.307 172.928 174.700 -0.774 0.000 0.982 3 T CA 0.266 62.108 62.100 -0.429 0.000 0.978 3 T CB 0.239 68.883 68.868 -0.374 0.000 0.930 3 T HN 0.360 nan 8.240 nan 0.000 0.447 4 Y N 2.014 121.923 120.300 -0.651 0.000 2.335 4 Y HA 0.513 5.063 4.550 0.000 0.000 0.338 4 Y C -0.364 175.058 175.900 -0.796 0.000 0.977 4 Y CA -1.026 56.674 58.100 -0.668 0.000 1.114 4 Y CB 0.975 38.871 38.460 -0.940 0.000 1.182 4 Y HN 0.578 nan 8.280 nan 0.000 0.463 5 Y N 3.055 123.343 120.300 -0.021 0.000 2.420 5 Y HA 0.543 5.093 4.550 0.000 0.000 0.334 5 Y C -0.491 175.476 175.900 0.112 0.000 1.094 5 Y CA -1.271 56.811 58.100 -0.030 0.000 1.126 5 Y CB 1.316 39.764 38.460 -0.020 0.000 1.217 5 Y HN 0.559 nan 8.280 nan 0.000 0.462 6 Y N 0.316 120.721 120.300 0.176 0.000 2.638 6 Y HA 0.792 5.342 4.550 0.000 0.000 0.335 6 Y C -1.559 174.453 175.900 0.186 0.000 1.155 6 Y CA -2.430 55.785 58.100 0.192 0.000 1.046 6 Y CB 0.926 39.497 38.460 0.186 0.000 1.303 6 Y HN 0.505 nan 8.280 nan 0.000 0.460 7 I N 1.310 122.134 120.570 0.424 0.000 2.569 7 I HA 0.820 4.990 4.170 0.000 0.000 0.296 7 I C -1.731 174.661 176.117 0.458 0.000 1.028 7 I CA -1.214 60.272 61.300 0.310 0.000 1.082 7 I CB 2.135 40.244 38.000 0.181 0.000 1.264 7 I HN 0.669 nan 8.210 nan 0.000 0.429 8 L N 5.472 126.927 121.223 0.386 0.000 2.408 8 L HA 1.002 5.342 4.340 0.000 0.000 0.268 8 L C -0.790 176.182 176.870 0.170 0.000 0.986 8 L CA -0.106 54.917 54.840 0.305 0.000 0.820 8 L CB 1.654 43.925 42.059 0.353 0.000 1.303 8 L HN 1.047 nan 8.230 nan 0.000 0.411 9 A N 2.029 124.932 122.820 0.139 0.000 2.581 9 A HA 0.730 5.050 4.320 0.000 0.000 0.290 9 A C -0.805 176.844 177.584 0.108 0.000 1.119 9 A CA -0.091 51.998 52.037 0.087 0.000 0.670 9 A CB 0.981 20.058 19.000 0.127 0.000 1.280 9 A HN 1.062 nan 8.150 nan 0.000 0.425 10 S N 0.158 115.919 115.700 0.102 0.000 2.573 10 S HA 0.171 4.641 4.470 0.000 0.000 0.277 10 S C 0.968 175.652 174.600 0.141 0.000 1.346 10 S CA 0.575 58.837 58.200 0.103 0.000 1.034 10 S CB 0.854 64.115 63.200 0.102 0.000 0.879 10 S HN 0.949 nan 8.310 nan 0.000 0.528 11 K N 1.834 122.285 120.400 0.084 0.000 2.103 11 K HA -0.183 4.137 4.320 0.000 0.000 0.207 11 K C 2.145 178.792 176.600 0.078 0.000 1.048 11 K CA 1.623 57.952 56.287 0.069 0.000 0.930 11 K CB -0.247 32.272 32.500 0.031 0.000 0.716 11 K HN 0.764 nan 8.250 nan 0.000 0.444 12 K N -0.052 120.400 120.400 0.086 0.000 2.026 12 K HA -0.197 4.123 4.320 0.000 0.000 0.208 12 K C 2.011 178.674 176.600 0.105 0.000 1.048 12 K CA 1.687 58.021 56.287 0.078 0.000 0.929 12 K CB -0.315 32.232 32.500 0.078 0.000 0.713 12 K HN 0.187 nan 8.250 nan 0.000 0.439 13 F N 1.401 121.363 119.950 0.020 0.000 2.161 13 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 13 F C 1.493 177.310 175.800 0.029 0.000 1.089 13 F CA 1.320 59.335 58.000 0.025 0.000 1.282 13 F CB 0.065 39.090 39.000 0.043 0.000 1.010 13 F HN -0.012 nan 8.300 nan 0.000 0.485 14 L N -0.130 121.151 121.223 0.097 0.000 2.599 14 L HA -0.012 4.328 4.340 0.000 0.000 0.230 14 L C 1.918 178.759 176.870 -0.048 0.000 1.141 14 L CA 1.022 55.866 54.840 0.007 0.000 0.877 14 L CB -0.751 41.385 42.059 0.129 0.000 1.009 14 L HN 0.355 nan 8.230 nan 0.000 0.447 15 T N -4.778 109.748 114.554 -0.047 0.000 3.151 15 T HA 0.075 4.425 4.350 0.000 0.000 0.239 15 T C 1.538 176.201 174.700 -0.063 0.000 0.979 15 T CA -0.097 61.977 62.100 -0.043 0.000 1.194 15 T CB 0.027 68.885 68.868 -0.016 0.000 0.982 15 T HN 0.160 nan 8.240 nan 0.000 0.428 16 E N 1.163 121.326 120.200 -0.062 0.000 2.102 16 E HA 0.067 4.417 4.350 0.000 0.000 0.190 16 E C 2.137 178.673 176.600 -0.108 0.000 0.971 16 E CA 0.705 57.067 56.400 -0.063 0.000 0.821 16 E CB 0.145 29.824 29.700 -0.034 0.000 0.777 16 E HN 0.548 nan 8.360 nan 0.000 0.460 17 E N 1.389 121.484 120.200 -0.174 0.000 1.997 17 E HA -0.091 4.259 4.350 0.000 0.000 0.196 17 E C 0.217 176.616 176.600 -0.335 0.000 0.990 17 E CA 0.876 57.112 56.400 -0.273 0.000 0.845 17 E CB 0.321 29.762 29.700 -0.432 0.000 0.795 17 E HN -0.052 nan 8.360 nan 0.000 0.479 18 E N 2.008 121.876 120.200 -0.553 0.000 2.167 18 E HA 0.222 4.572 4.350 0.000 0.000 0.247 18 E C -2.288 174.181 176.600 -0.218 0.000 0.961 18 E CA -1.917 54.250 56.400 -0.388 0.000 0.797 18 E CB 1.231 30.623 29.700 -0.512 0.000 1.182 18 E HN 0.315 nan 8.360 nan 0.000 0.437 19 P HA 0.146 nan 4.420 nan 0.000 0.276 19 P C 0.307 177.620 177.300 0.022 0.000 1.235 19 P CA -0.224 62.848 63.100 -0.046 0.000 0.772 19 P CB 1.158 32.838 31.700 -0.033 0.000 0.871 20 L N 2.224 123.488 121.223 0.067 0.000 2.741 20 L HA 0.146 4.486 4.340 0.000 0.000 0.237 20 L C 2.211 179.221 176.870 0.233 0.000 1.178 20 L CA 0.077 55.035 54.840 0.197 0.000 0.973 20 L CB -0.405 41.840 42.059 0.309 0.000 1.255 20 L HN 0.441 nan 8.230 nan 0.000 0.498 21 E N 0.871 121.141 120.200 0.115 0.000 2.038 21 E HA -0.250 4.100 4.350 0.000 0.000 0.195 21 E C 1.745 178.452 176.600 0.178 0.000 1.000 21 E CA 1.334 57.800 56.400 0.110 0.000 0.803 21 E CB 0.324 30.057 29.700 0.054 0.000 0.750 21 E HN 0.371 nan 8.360 nan 0.000 0.448 22 E N 0.091 120.379 120.200 0.148 0.000 2.106 22 E HA -0.119 4.231 4.350 0.000 0.000 0.192 22 E C 2.230 178.930 176.600 0.167 0.000 0.984 22 E CA 0.626 57.108 56.400 0.137 0.000 0.806 22 E CB -0.021 29.738 29.700 0.100 0.000 0.750 22 E HN 0.182 nan 8.360 nan 0.000 0.458 23 V N 0.807 120.856 119.914 0.225 0.000 2.287 23 V HA -0.257 3.863 4.120 0.000 0.000 0.248 23 V C 2.157 178.344 176.094 0.154 0.000 1.053 23 V CA 1.704 64.133 62.300 0.216 0.000 1.027 23 V CB -0.626 31.410 31.823 0.356 0.000 0.646 23 V HN 0.131 nan 8.190 nan 0.000 0.447 24 F N 0.477 120.497 119.950 0.118 0.000 2.102 24 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 24 F C 2.632 178.504 175.800 0.120 0.000 1.105 24 F CA 1.758 59.849 58.000 0.152 0.000 1.239 24 F CB -0.499 38.626 39.000 0.208 0.000 0.991 24 F HN -0.024 nan 8.300 nan 0.000 0.474 25 R N 0.032 120.700 120.500 0.281 0.000 2.081 25 R HA -0.153 4.187 4.340 0.000 0.000 0.235 25 R C 2.075 178.440 176.300 0.109 0.000 1.131 25 R CA 1.635 57.840 56.100 0.174 0.000 0.960 25 R CB -0.476 29.906 30.300 0.136 0.000 0.856 25 R HN 0.387 nan 8.270 nan 0.000 0.436 26 E N 0.099 120.343 120.200 0.074 0.000 2.072 26 E HA -0.190 4.160 4.350 0.000 0.000 0.191 26 E C 2.106 178.708 176.600 0.003 0.000 0.985 26 E CA 0.801 57.218 56.400 0.029 0.000 0.801 26 E CB -0.041 29.660 29.700 0.001 0.000 0.750 26 E HN 0.219 nan 8.360 nan 0.000 0.452 27 R N 0.924 121.365 120.500 -0.099 0.000 2.075 27 R HA -0.140 4.200 4.340 0.000 0.000 0.232 27 R C 2.257 178.571 176.300 0.023 0.000 1.126 27 R CA 1.323 57.289 56.100 -0.222 0.000 0.963 27 R CB 0.091 29.867 30.300 -0.874 0.000 0.858 27 R HN 0.191 nan 8.270 nan 0.000 0.435 28 Q N -0.289 119.585 119.800 0.124 0.000 2.084 28 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 28 Q C 2.165 178.248 176.000 0.139 0.000 0.978 28 Q CA 1.563 57.459 55.803 0.155 0.000 0.844 28 Q CB -0.030 28.786 28.738 0.131 0.000 0.898 28 Q HN 0.330 nan 8.270 nan 0.000 0.426 29 R N -0.410 120.163 120.500 0.122 0.000 2.081 29 R HA -0.176 4.164 4.340 0.000 0.000 0.235 29 R C 2.219 178.598 176.300 0.132 0.000 1.131 29 R CA 1.572 57.736 56.100 0.105 0.000 0.960 29 R CB -0.429 29.923 30.300 0.086 0.000 0.856 29 R HN 0.347 nan 8.270 nan 0.000 0.436 30 H N -0.018 119.096 119.070 0.074 0.000 2.321 30 H HA -0.164 4.392 4.556 0.000 0.000 0.300 30 H C 1.522 176.919 175.328 0.114 0.000 1.087 30 H CA 1.717 57.805 56.048 0.066 0.000 1.319 30 H CB -0.289 29.497 29.762 0.040 0.000 1.379 30 H HN 0.155 nan 8.280 nan 0.000 0.501 31 Y N 0.843 121.030 120.300 -0.187 0.000 2.165 31 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 31 Y C 2.773 178.571 175.900 -0.170 0.000 1.155 31 Y CA 1.723 59.690 58.100 -0.221 0.000 1.164 31 Y CB -0.297 38.129 38.460 -0.056 0.000 0.978 31 Y HN 0.212 nan 8.280 nan 0.000 0.513 32 R N -0.009 120.532 120.500 0.069 0.000 2.075 32 R HA -0.152 4.188 4.340 0.000 0.000 0.232 32 R C 2.010 178.291 176.300 -0.031 0.000 1.126 32 R CA 1.609 57.720 56.100 0.019 0.000 0.963 32 R CB -0.394 29.928 30.300 0.036 0.000 0.858 32 R HN 0.476 nan 8.270 nan 0.000 0.435 33 E N 0.459 120.632 120.200 -0.044 0.000 2.153 33 E HA -0.164 4.186 4.350 0.000 0.000 0.194 33 E C 1.647 178.184 176.600 -0.104 0.000 0.988 33 E CA 0.740 57.108 56.400 -0.052 0.000 0.811 33 E CB 0.117 29.806 29.700 -0.018 0.000 0.746 33 E HN 0.271 nan 8.360 nan 0.000 0.466 34 Q N -0.682 118.996 119.800 -0.203 0.000 2.319 34 Q HA 0.100 4.440 4.340 0.000 0.000 0.202 34 Q C 0.924 176.814 176.000 -0.182 0.000 0.896 34 Q CA 0.590 56.253 55.803 -0.232 0.000 0.942 34 Q CB 1.271 29.758 28.738 -0.419 0.000 1.083 34 Q HN 0.380 nan 8.270 nan 0.000 0.510 35 G N 1.969 110.689 108.800 -0.132 0.000 2.221 35 G HA2 -0.293 3.667 3.960 0.000 0.000 0.265 35 G HA3 -0.293 3.667 3.960 0.000 0.000 0.265 35 G C -0.186 174.651 174.900 -0.105 0.000 1.041 35 G CA 0.337 45.384 45.100 -0.089 0.000 0.807 35 G HN 0.222 nan 8.290 nan 0.000 0.502 36 K N 0.063 120.368 120.400 -0.159 0.000 2.130 36 K HA 0.414 4.734 4.320 0.000 0.000 0.268 36 K C 0.246 176.862 176.600 0.027 0.000 0.983 36 K CA -0.669 55.509 56.287 -0.181 0.000 0.893 36 K CB 1.739 33.897 32.500 -0.572 0.000 1.066 36 K HN 0.357 nan 8.250 nan 0.000 0.450 37 E N 3.211 123.449 120.200 0.062 0.000 2.316 37 E HA 0.078 4.428 4.350 0.000 0.000 0.275 37 E C -0.433 176.290 176.600 0.206 0.000 1.029 37 E CA -0.443 56.027 56.400 0.117 0.000 0.871 37 E CB 0.597 30.352 29.700 0.091 0.000 1.022 37 E HN 0.391 nan 8.360 nan 0.000 0.418 38 I N 4.412 125.022 120.570 0.066 0.000 2.752 38 I HA -0.132 4.038 4.170 0.000 0.000 0.289 38 I C 0.435 176.310 176.117 -0.403 0.000 1.197 38 I CA 0.610 61.702 61.300 -0.346 0.000 1.432 38 I CB 0.262 37.892 38.000 -0.615 0.000 1.359 38 I HN 0.596 nan 8.210 nan 0.000 0.571 39 D N 5.830 125.863 120.400 -0.611 0.000 2.650 39 D HA 0.129 4.769 4.640 0.000 0.000 0.265 39 D C -0.576 174.958 176.300 -1.278 0.000 1.339 39 D CA -0.291 53.266 54.000 -0.739 0.000 0.816 39 D CB -0.129 40.603 40.800 -0.114 0.000 1.091 39 D HN 0.226 nan 8.370 nan 0.000 0.483 40 F N -1.575 117.436 119.950 -1.566 0.000 2.556 40 F HA 0.822 5.349 4.527 0.000 0.000 0.314 40 F C -1.269 173.997 175.800 -0.890 0.000 1.106 40 F CA -1.535 55.865 58.000 -0.999 0.000 0.911 40 F CB 1.420 39.990 39.000 -0.716 0.000 1.190 40 F HN -0.197 nan 8.300 nan 0.000 0.448 41 W N 3.528 125.047 121.300 0.364 0.000 3.217 41 W HA 0.515 5.175 4.660 0.000 0.000 0.323 41 W C -1.784 175.033 176.519 0.498 0.000 1.216 41 W CA -1.081 56.485 57.345 0.368 0.000 1.194 41 W CB 2.274 31.842 29.460 0.181 0.000 1.397 41 W HN 0.576 nan 8.180 nan 0.000 0.537 42 L N 2.486 124.061 121.223 0.587 0.000 2.305 42 L HA 0.555 4.895 4.340 0.000 0.000 0.281 42 L C -0.447 176.562 176.870 0.231 0.000 1.085 42 L CA -0.233 54.767 54.840 0.267 0.000 0.813 42 L CB 1.129 43.118 42.059 -0.117 0.000 1.157 42 L HN 0.161 nan 8.230 nan 0.000 0.436 43 V N 7.212 127.248 119.914 0.204 0.000 2.380 43 V HA 0.359 4.479 4.120 0.000 0.000 0.272 43 V C -2.220 173.914 176.094 0.067 0.000 1.011 43 V CA -1.212 61.170 62.300 0.136 0.000 0.826 43 V CB 1.079 33.009 31.823 0.179 0.000 1.040 43 V HN 0.705 nan 8.190 nan 0.000 0.441 44 P HA 0.168 nan 4.420 nan 0.000 0.271 44 P C 0.068 177.345 177.300 -0.038 0.000 1.216 44 P CA 0.279 63.378 63.100 -0.002 0.000 0.776 44 P CB 0.589 32.285 31.700 -0.007 0.000 0.881 45 E N 0.188 120.351 120.200 -0.061 0.000 2.183 45 E HA -0.171 4.179 4.350 0.000 0.000 0.196 45 E C -1.740 174.765 176.600 -0.159 0.000 1.364 45 E CA -0.163 56.174 56.400 -0.105 0.000 0.700 45 E CB -1.427 28.226 29.700 -0.078 0.000 1.106 45 E HN 0.504 nan 8.360 nan 0.000 0.347 46 P HA -0.098 nan 4.420 nan 0.000 0.264 46 P C 0.531 177.563 177.300 -0.447 0.000 1.193 46 P CA 0.613 63.514 63.100 -0.332 0.000 0.763 46 P CB 1.477 32.871 31.700 -0.510 0.000 0.810 47 A N 4.843 127.492 122.820 -0.284 0.000 1.969 47 A HA -0.179 4.141 4.320 0.000 0.000 0.218 47 A C 1.799 179.199 177.584 -0.308 0.000 1.169 47 A CA 1.316 53.208 52.037 -0.242 0.000 0.635 47 A CB -1.576 17.341 19.000 -0.138 0.000 0.810 47 A HN 0.636 nan 8.150 nan 0.000 0.445 48 F N -0.277 119.445 119.950 -0.380 0.000 2.202 48 F HA -0.149 4.378 4.527 -0.000 0.000 0.301 48 F C 1.489 176.942 175.800 -0.578 0.000 1.082 48 F CA 1.245 58.897 58.000 -0.580 0.000 1.313 48 F CB -0.903 37.477 39.000 -1.033 0.000 1.024 48 F HN 0.143 nan 8.300 nan 0.000 0.495 49 L N 1.060 121.553 121.223 -1.217 0.000 2.265 49 L HA -0.099 4.241 4.340 0.000 0.000 0.215 49 L C 1.930 178.667 176.870 -0.222 0.000 1.117 49 L CA 1.582 55.973 54.840 -0.748 0.000 0.782 49 L CB -0.956 40.641 42.059 -0.770 0.000 0.914 49 L HN 0.177 nan 8.230 nan 0.000 0.441 50 E N -0.405 119.682 120.200 -0.187 0.000 2.481 50 E HA -0.008 4.342 4.350 0.000 0.000 0.195 50 E C 0.420 177.035 176.600 0.025 0.000 1.047 50 E CA 0.117 56.477 56.400 -0.067 0.000 0.867 50 E CB -0.020 29.628 29.700 -0.087 0.000 0.858 50 E HN 0.645 nan 8.360 nan 0.000 0.513 51 Q N 1.460 121.332 119.800 0.120 0.000 2.340 51 Q HA 0.065 4.405 4.340 0.000 0.000 0.249 51 Q C -1.471 174.632 176.000 0.171 0.000 0.957 51 Q CA -1.605 54.303 55.803 0.175 0.000 0.882 51 Q CB 0.911 29.820 28.738 0.286 0.000 1.235 51 Q HN -0.059 nan 8.270 nan 0.000 0.439 52 P HA -0.272 nan 4.420 nan 0.000 0.221 52 P C 0.925 178.204 177.300 -0.036 0.000 1.145 52 P CA 1.369 64.482 63.100 0.021 0.000 0.795 52 P CB 0.280 31.980 31.700 -0.000 0.000 0.775 53 Q N -0.736 118.985 119.800 -0.132 0.000 2.291 53 Q HA -0.104 4.237 4.340 0.000 0.000 0.206 53 Q C 0.670 176.333 176.000 -0.562 0.000 0.976 53 Q CA 1.073 56.629 55.803 -0.412 0.000 0.875 53 Q CB -0.280 28.056 28.738 -0.671 0.000 0.927 53 Q HN 0.255 nan 8.270 nan 0.000 0.450 54 F N -1.405 118.594 119.950 0.081 0.000 2.668 54 F HA 0.402 4.929 4.527 0.000 0.000 0.301 54 F C 1.461 177.299 175.800 0.063 0.000 1.106 54 F CA 0.029 58.097 58.000 0.113 0.000 1.289 54 F CB 0.033 39.131 39.000 0.163 0.000 1.006 54 F HN 0.034 nan 8.300 nan 0.000 0.535 55 A N 0.395 123.296 122.820 0.134 0.000 1.917 55 A HA -0.280 4.040 4.320 0.000 0.000 0.219 55 A C 2.225 179.859 177.584 0.084 0.000 1.182 55 A CA 2.344 54.434 52.037 0.087 0.000 0.633 55 A CB -0.526 18.500 19.000 0.042 0.000 0.819 55 A HN 0.369 nan 8.150 nan 0.000 0.448 56 E N 0.151 120.401 120.200 0.083 0.000 2.023 56 E HA -0.238 4.112 4.350 0.000 0.000 0.196 56 E C 2.189 178.849 176.600 0.099 0.000 1.003 56 E CA 2.139 58.585 56.400 0.076 0.000 0.809 56 E CB -0.425 29.316 29.700 0.069 0.000 0.755 56 E HN 0.707 nan 8.360 nan 0.000 0.449 57 Q N 0.031 119.927 119.800 0.160 0.000 2.135 57 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 57 Q C 2.295 178.363 176.000 0.113 0.000 0.981 57 Q CA 1.584 57.491 55.803 0.173 0.000 0.856 57 Q CB -0.293 28.627 28.738 0.303 0.000 0.902 57 Q HN 0.250 nan 8.270 nan 0.000 0.425 58 K N 0.665 121.126 120.400 0.101 0.000 2.097 58 K HA -0.136 4.184 4.320 0.000 0.000 0.206 58 K C 2.059 178.676 176.600 0.027 0.000 1.049 58 K CA 1.072 57.381 56.287 0.036 0.000 0.933 58 K CB -0.086 32.427 32.500 0.022 0.000 0.717 58 K HN 0.154 nan 8.250 nan 0.000 0.442 59 A N 1.494 124.337 122.820 0.038 0.000 1.902 59 A HA -0.141 4.179 4.320 0.000 0.000 0.217 59 A C 2.003 179.601 177.584 0.024 0.000 1.181 59 A CA 1.342 53.394 52.037 0.026 0.000 0.623 59 A CB -0.367 18.650 19.000 0.027 0.000 0.818 59 A HN 0.345 nan 8.150 nan 0.000 0.443 60 R N -1.770 118.749 120.500 0.032 0.000 2.193 60 R HA 0.035 4.375 4.340 0.000 0.000 0.213 60 R C 0.549 176.860 176.300 0.019 0.000 1.055 60 R CA 0.468 56.583 56.100 0.025 0.000 0.995 60 R CB -0.496 29.822 30.300 0.029 0.000 0.893 60 R HN 0.470 nan 8.270 nan 0.000 0.459 61 C N 2.499 121.812 119.300 0.022 0.000 2.307 61 C HA 0.414 4.874 4.460 0.000 0.000 0.340 61 C C -2.290 172.703 174.990 0.006 0.000 1.275 61 C CA -2.566 56.460 59.018 0.014 0.000 1.811 61 C CB 0.465 28.217 27.740 0.020 0.000 2.372 61 C HN 0.163 nan 8.230 nan 0.000 0.531 62 P HA 0.196 nan 4.420 nan 0.000 0.271 62 P C -0.966 176.337 177.300 0.006 0.000 1.216 62 P CA 0.262 63.369 63.100 0.011 0.000 0.776 62 P CB 0.466 32.180 31.700 0.023 0.000 0.881 63 Q N 2.750 122.549 119.800 -0.001 0.000 2.266 63 Q HA 0.434 4.774 4.340 0.000 0.000 0.261 63 Q C -1.907 174.091 176.000 -0.003 0.000 0.985 63 Q CA -1.821 53.975 55.803 -0.011 0.000 0.873 63 Q CB 0.165 28.890 28.738 -0.022 0.000 1.306 63 Q HN 0.438 nan 8.270 nan 0.000 0.447 64 P HA 0.366 nan 4.420 nan 0.000 0.275 64 P C -1.164 176.129 177.300 -0.010 0.000 1.228 64 P CA -0.227 62.863 63.100 -0.018 0.000 0.786 64 P CB 0.878 32.568 31.700 -0.017 0.000 0.927 65 A N 1.505 124.306 122.820 -0.032 0.000 2.282 65 A HA 0.839 5.159 4.320 0.000 0.000 0.324 65 A C -0.599 176.974 177.584 -0.018 0.000 1.119 65 A CA -0.295 51.729 52.037 -0.021 0.000 0.880 65 A CB 1.150 20.116 19.000 -0.056 0.000 1.294 65 A HN 0.776 nan 8.150 nan 0.000 0.493 66 A N -1.133 121.698 122.820 0.019 0.000 2.574 66 A HA 0.817 5.137 4.320 0.000 0.000 0.297 66 A C -0.541 177.104 177.584 0.103 0.000 1.062 66 A CA 0.134 52.198 52.037 0.046 0.000 0.686 66 A CB 1.136 20.176 19.000 0.066 0.000 1.285 66 A HN 2.434 nan 8.150 nan 0.000 0.403 67 A N 0.806 123.710 122.820 0.140 0.000 2.454 67 A HA 0.834 5.154 4.320 0.000 0.000 0.302 67 A C -1.419 176.359 177.584 0.324 0.000 1.079 67 A CA -0.417 51.773 52.037 0.255 0.000 0.731 67 A CB 0.909 20.085 19.000 0.294 0.000 1.299 67 A HN 0.823 nan 8.150 nan 0.000 0.413 68 I N 1.721 122.530 120.570 0.399 0.000 2.382 68 I HA 0.440 4.610 4.170 0.000 0.000 0.286 68 I C -0.450 175.972 176.117 0.509 0.000 1.002 68 I CA 0.043 61.635 61.300 0.488 0.000 1.135 68 I CB 1.273 39.561 38.000 0.479 0.000 1.288 68 I HN 0.481 nan 8.210 nan 0.000 0.448 69 I N 4.405 125.321 120.570 0.576 0.000 2.530 69 I HA 0.681 4.851 4.170 0.000 0.000 0.297 69 I C -0.017 176.482 176.117 0.637 0.000 1.011 69 I CA -0.523 61.130 61.300 0.587 0.000 1.107 69 I CB 2.072 40.407 38.000 0.559 0.000 1.285 69 I HN 0.516 nan 8.210 nan 0.000 0.436 70 S N 1.375 117.395 115.700 0.534 0.000 2.547 70 S HA 0.320 4.790 4.470 0.000 0.000 0.270 70 S C 0.302 175.126 174.600 0.373 0.000 1.150 70 S CA -0.372 58.048 58.200 0.368 0.000 0.850 70 S CB 1.638 65.065 63.200 0.378 0.000 1.118 70 S HN 0.768 nan 8.310 nan 0.000 0.461 71 T N 0.128 114.826 114.554 0.241 0.000 3.129 71 T HA 0.202 4.552 4.350 0.000 0.000 0.251 71 T C 0.424 175.269 174.700 0.241 0.000 1.117 71 T CA -0.014 62.189 62.100 0.171 0.000 1.034 71 T CB -0.411 68.474 68.868 0.028 0.000 0.968 71 T HN 0.414 nan 8.240 nan 0.000 0.526 72 N N 1.993 120.811 118.700 0.196 0.000 2.527 72 N HA 0.140 4.880 4.740 0.000 0.000 0.236 72 N C 0.855 176.372 175.510 0.012 0.000 0.999 72 N CA -0.234 52.873 53.050 0.094 0.000 0.935 72 N CB 1.477 40.020 38.487 0.092 0.000 1.132 72 N HN 0.428 nan 8.380 nan 0.000 0.511 73 Q N 2.483 122.083 119.800 -0.334 0.000 2.124 73 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 73 Q C 0.655 176.501 176.000 -0.257 0.000 0.977 73 Q CA 1.673 57.059 55.803 -0.695 0.000 0.850 73 Q CB 0.364 28.333 28.738 -1.282 0.000 0.901 73 Q HN 0.546 nan 8.270 nan 0.000 0.429 74 Q N -0.339 119.385 119.800 -0.125 0.000 2.124 74 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 74 Q C 1.562 177.621 176.000 0.099 0.000 0.977 74 Q CA 1.429 57.221 55.803 -0.018 0.000 0.850 74 Q CB -0.454 28.279 28.738 -0.009 0.000 0.901 74 Q HN 0.437 nan 8.270 nan 0.000 0.429 75 F N 0.463 120.381 119.950 -0.053 0.000 2.134 75 F HA -0.169 4.358 4.527 0.000 0.000 0.299 75 F C 1.508 177.366 175.800 0.097 0.000 1.097 75 F CA 0.921 58.902 58.000 -0.031 0.000 1.264 75 F CB -0.121 38.795 39.000 -0.139 0.000 1.001 75 F HN 0.006 nan 8.300 nan 0.000 0.479 76 I N 0.458 120.995 120.570 -0.055 0.000 2.252 76 I HA -0.269 3.901 4.170 0.000 0.000 0.245 76 I C 2.279 178.348 176.117 -0.080 0.000 1.102 76 I CA 1.297 62.527 61.300 -0.118 0.000 1.385 76 I CB -1.608 36.403 38.000 0.018 0.000 1.064 76 I HN 0.306 nan 8.210 nan 0.000 0.414 77 Q N -0.890 118.886 119.800 -0.039 0.000 2.124 77 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 77 Q C 2.169 178.174 176.000 0.008 0.000 0.977 77 Q CA 1.852 57.639 55.803 -0.027 0.000 0.850 77 Q CB -0.342 28.381 28.738 -0.026 0.000 0.901 77 Q HN 0.601 nan 8.270 nan 0.000 0.429 78 W N 1.238 122.458 121.300 -0.133 0.000 2.355 78 W HA -0.139 4.521 4.660 0.000 0.000 0.309 78 W C 1.534 177.964 176.519 -0.148 0.000 1.206 78 W CA 1.151 58.428 57.345 -0.114 0.000 1.284 78 W CB -0.180 29.234 29.460 -0.078 0.000 1.145 78 W HN 0.013 nan 8.180 nan 0.000 0.502 79 L N 0.850 122.029 121.223 -0.073 0.000 2.083 79 L HA -0.237 4.103 4.340 0.000 0.000 0.209 79 L C 2.490 179.244 176.870 -0.193 0.000 1.083 79 L CA 1.710 56.427 54.840 -0.205 0.000 0.752 79 L CB -0.946 40.996 42.059 -0.195 0.000 0.899 79 L HN -0.070 nan 8.230 nan 0.000 0.433 80 K N 0.768 121.088 120.400 -0.134 0.000 2.057 80 K HA -0.138 4.182 4.320 0.000 0.000 0.207 80 K C 1.933 178.454 176.600 -0.130 0.000 1.049 80 K CA 1.525 57.755 56.287 -0.095 0.000 0.931 80 K CB -0.343 32.114 32.500 -0.073 0.000 0.714 80 K HN 0.183 nan 8.250 nan 0.000 0.440 81 L N 0.032 121.137 121.223 -0.198 0.000 2.093 81 L HA -0.108 4.232 4.340 0.000 0.000 0.208 81 L C 2.584 179.293 176.870 -0.268 0.000 1.085 81 L CA 1.316 56.028 54.840 -0.213 0.000 0.755 81 L CB -0.394 41.522 42.059 -0.238 0.000 0.904 81 L HN 0.177 nan 8.230 nan 0.000 0.435 82 R N 0.806 121.042 120.500 -0.440 0.000 2.062 82 R HA -0.081 4.259 4.340 0.000 0.000 0.229 82 R C 2.030 178.226 176.300 -0.175 0.000 1.128 82 R CA 1.656 57.502 56.100 -0.423 0.000 0.960 82 R CB -0.470 29.377 30.300 -0.755 0.000 0.855 82 R HN 0.249 nan 8.270 nan 0.000 0.432 83 L N -0.672 120.500 121.223 -0.086 0.000 2.168 83 L HA 0.094 4.434 4.340 0.000 0.000 0.203 83 L C 1.185 178.162 176.870 0.178 0.000 1.078 83 L CA 0.681 55.589 54.840 0.113 0.000 0.780 83 L CB -0.237 41.956 42.059 0.224 0.000 0.939 83 L HN 0.174 nan 8.230 nan 0.000 0.451 84 E N -1.194 119.049 120.200 0.072 0.000 4.429 84 E HA -0.333 4.017 4.350 0.000 0.000 0.185 84 E C 0.512 177.128 176.600 0.026 0.000 1.272 84 E CA 2.147 58.581 56.400 0.057 0.000 2.340 84 E CB -1.370 28.402 29.700 0.119 0.000 1.837 84 E HN 0.380 nan 8.360 nan 0.000 0.389 85 Y N 1.325 121.594 120.300 -0.051 0.000 2.734 85 Y HA 0.315 4.865 4.550 0.000 0.000 0.353 85 Y C 0.253 175.924 175.900 -0.381 0.000 1.244 85 Y CA 0.197 58.176 58.100 -0.201 0.000 1.950 85 Y CB 0.178 38.496 38.460 -0.237 0.000 2.028 85 Y HN -0.103 nan 8.280 nan 0.000 0.421 86 V N 1.475 121.295 119.914 -0.156 0.000 3.188 86 V HA 0.394 4.514 4.120 0.000 0.000 0.305 86 V C -0.128 175.934 176.094 -0.053 0.000 1.232 86 V CA -1.409 60.825 62.300 -0.111 0.000 1.043 86 V CB 2.708 34.541 31.823 0.017 0.000 1.068 86 V HN 0.157 nan 8.190 nan 0.000 0.439 90 Q N -1.537 118.200 119.800 -0.104 0.000 2.575 90 Q HA 0.774 5.114 4.340 0.000 0.000 0.290 90 Q C -1.542 174.608 176.000 0.250 0.000 0.963 90 Q CA -1.138 54.634 55.803 -0.052 0.000 0.783 90 Q CB 2.570 31.187 28.738 -0.202 0.000 1.467 90 Q HN 1.559 nan 8.270 nan 0.000 0.402 91 F N -2.164 117.852 119.950 0.109 0.000 2.713 91 F HA 0.784 5.311 4.527 0.000 0.000 0.311 91 F C -1.051 174.816 175.800 0.112 0.000 1.141 91 F CA -0.499 57.588 58.000 0.145 0.000 0.939 91 F CB 1.283 40.441 39.000 0.263 0.000 1.325 91 F HN 0.765 nan 8.300 nan 0.000 0.453 92 T N -1.910 112.895 114.554 0.417 0.000 2.948 92 T HA 0.417 4.767 4.350 0.000 0.000 0.285 92 T C 0.553 175.501 174.700 0.412 0.000 1.019 92 T CA -0.118 62.166 62.100 0.306 0.000 1.013 92 T CB 1.386 70.350 68.868 0.160 0.000 1.117 92 T HN 0.682 nan 8.240 nan 0.000 0.533 93 S N 0.912 116.817 115.700 0.342 0.000 2.400 93 S HA -0.122 4.348 4.470 0.000 0.000 0.232 93 S C 1.922 176.621 174.600 0.166 0.000 1.025 93 S CA 1.369 59.738 58.200 0.282 0.000 0.993 93 S CB -0.376 62.964 63.200 0.234 0.000 0.808 93 S HN 0.872 nan 8.310 nan 0.000 0.478 94 E N 1.387 121.670 120.200 0.138 0.000 2.358 94 E HA -0.050 4.301 4.350 0.000 0.000 0.195 94 E C 1.220 177.869 176.600 0.080 0.000 1.010 94 E CA 0.519 56.973 56.400 0.090 0.000 0.856 94 E CB -0.299 29.443 29.700 0.070 0.000 0.795 94 E HN 0.633 nan 8.360 nan 0.000 0.504 95 E N 0.618 120.888 120.200 0.116 0.000 2.276 95 E HA 0.087 4.437 4.350 0.000 0.000 0.193 95 E C -0.001 176.624 176.600 0.041 0.000 0.983 95 E CA 0.328 56.781 56.400 0.089 0.000 0.861 95 E CB 0.885 30.669 29.700 0.140 0.000 0.817 95 E HN -0.053 nan 8.360 nan 0.000 0.485 96 V N 3.146 123.068 119.914 0.013 0.000 2.447 96 V HA 0.094 4.214 4.120 0.000 0.000 0.292 96 V C -1.663 174.395 176.094 -0.060 0.000 1.021 96 V CA -1.230 60.999 62.300 -0.119 0.000 0.850 96 V CB 1.777 33.291 31.823 -0.516 0.000 1.005 96 V HN 0.004 nan 8.190 nan 0.000 0.426 97 P HA -0.137 nan 4.420 nan 0.000 0.215 97 P C 0.263 177.532 177.300 -0.051 0.000 1.157 97 P CA 1.274 64.356 63.100 -0.030 0.000 0.874 97 P CB 0.364 32.048 31.700 -0.027 0.000 0.790 98 N N -0.577 118.072 118.700 -0.085 0.000 2.804 98 N HA 0.214 4.954 4.740 0.000 0.000 0.251 98 N C -2.216 173.206 175.510 -0.147 0.000 1.250 98 N CA -1.504 51.483 53.050 -0.104 0.000 0.820 98 N CB 1.200 39.636 38.487 -0.086 0.000 1.156 98 N HN -0.051 nan 8.380 nan 0.000 0.512 99 P HA -0.201 nan 4.420 nan 0.000 0.217 99 P C 0.460 177.677 177.300 -0.139 0.000 1.158 99 P CA 1.279 64.234 63.100 -0.242 0.000 0.887 99 P CB 0.307 31.587 31.700 -0.701 0.000 0.792 100 L N -2.547 118.553 121.223 -0.206 0.000 2.653 100 L HA 0.284 4.624 4.340 0.000 0.000 0.231 100 L C 0.889 177.708 176.870 -0.084 0.000 1.153 100 L CA -0.721 54.037 54.840 -0.136 0.000 0.933 100 L CB -0.632 41.243 42.059 -0.306 0.000 1.175 100 L HN -0.143 nan 8.230 nan 0.000 0.473 101 A N 0.568 123.338 122.820 -0.083 0.000 2.546 101 A HA 0.264 4.584 4.320 0.000 0.000 0.243 101 A C 0.456 178.003 177.584 -0.062 0.000 1.063 101 A CA 0.394 52.386 52.037 -0.074 0.000 0.757 101 A CB 0.284 19.236 19.000 -0.080 0.000 0.991 101 A HN 0.223 nan 8.150 nan 0.000 0.503 102 S N 1.880 117.545 115.700 -0.058 0.000 2.482 102 S HA 0.537 5.007 4.470 0.000 0.000 0.303 102 S C 0.307 174.870 174.600 -0.062 0.000 1.091 102 S CA -0.740 57.425 58.200 -0.057 0.000 1.057 102 S CB 0.640 63.820 63.200 -0.034 0.000 1.031 102 S HN 0.591 nan 8.310 nan 0.000 0.485 103 L N 3.367 124.546 121.223 -0.074 0.000 2.629 103 L HA 0.364 4.704 4.340 0.000 0.000 0.230 103 L C 1.249 178.089 176.870 -0.051 0.000 1.151 103 L CA -0.305 54.495 54.840 -0.065 0.000 0.924 103 L CB -0.578 41.434 42.059 -0.079 0.000 1.137 103 L HN 0.755 nan 8.230 nan 0.000 0.457 104 A N 0.328 123.121 122.820 -0.044 0.000 2.531 104 A HA 0.204 4.524 4.320 0.000 0.000 0.236 104 A C 1.167 178.734 177.584 -0.028 0.000 1.062 104 A CA 0.563 52.580 52.037 -0.033 0.000 0.760 104 A CB 0.273 19.257 19.000 -0.026 0.000 0.995 104 A HN 0.396 nan 8.150 nan 0.000 0.501 105 S N 0.445 116.131 115.700 -0.024 0.000 2.603 105 S HA 0.410 4.880 4.470 0.000 0.000 0.232 105 S C 0.053 174.643 174.600 -0.016 0.000 1.016 105 S CA 0.305 58.493 58.200 -0.021 0.000 0.976 105 S CB -0.179 63.008 63.200 -0.021 0.000 0.921 105 S HN 1.302 nan 8.310 nan 0.000 0.516 106 V N 1.386 121.291 119.914 -0.015 0.000 2.971 106 V HA 0.593 4.713 4.120 0.000 0.000 0.309 106 V C -1.971 174.117 176.094 -0.011 0.000 1.130 106 V CA -1.161 61.132 62.300 -0.012 0.000 0.964 106 V CB 2.172 33.988 31.823 -0.011 0.000 1.029 106 V HN 0.475 nan 8.190 nan 0.000 0.427 107 L N 5.826 127.044 121.223 -0.008 0.000 2.305 107 L HA 0.663 5.003 4.340 0.000 0.000 0.284 107 L C -0.040 176.827 176.870 -0.006 0.000 1.013 107 L CA -0.487 54.349 54.840 -0.007 0.000 0.819 107 L CB 1.465 43.521 42.059 -0.005 0.000 1.227 107 L HN 0.755 nan 8.230 nan 0.000 0.417 108 E N 0.000 120.197 120.200 -0.006 0.000 2.725 108 E HA 0.000 4.350 4.350 0.000 0.000 0.291 108 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 108 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440