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 1q81_1_T DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 1 S CB 0.000 63.120 63.200 -0.133 0.000 0.593 2 W N 3.440 124.741 121.300 0.003 0.000 2.261 2 W HA 0.592 5.252 4.660 0.000 0.000 0.323 2 W C -0.789 175.731 176.519 0.002 0.000 1.243 2 W CA -0.419 56.929 57.345 0.005 0.000 1.210 2 W CB 0.042 29.505 29.460 0.006 0.000 1.149 2 W HN 0.483 nan 8.180 nan 0.000 0.562 3 D N 1.725 122.249 120.400 0.208 0.000 2.193 3 D HA 0.162 4.802 4.640 0.000 0.000 0.249 3 D C 1.227 177.691 176.300 0.273 0.000 1.034 3 D CA -0.540 53.506 54.000 0.076 0.000 0.902 3 D CB 2.910 43.746 40.800 0.060 0.000 1.182 3 D HN 0.104 nan 8.370 nan 0.000 0.436 4 V N 1.512 121.513 119.914 0.145 0.000 2.244 4 V HA -0.129 3.991 4.120 0.000 0.000 0.244 4 V C 1.312 177.499 176.094 0.156 0.000 1.042 4 V CA 1.058 63.512 62.300 0.257 0.000 1.006 4 V CB -0.243 31.649 31.823 0.115 0.000 0.641 4 V HN 0.488 nan 8.190 nan 0.000 0.446 5 I N 0.264 120.871 120.570 0.063 0.000 2.474 5 I HA 0.118 4.288 4.170 0.000 0.000 0.287 5 I C 1.137 177.312 176.117 0.097 0.000 1.048 5 I CA 0.270 61.588 61.300 0.031 0.000 1.383 5 I CB 0.904 38.884 38.000 -0.033 0.000 1.412 5 I HN 0.120 nan 8.210 nan 0.000 0.531 6 K N 3.289 123.749 120.400 0.101 0.000 2.240 6 K HA 0.153 4.473 4.320 0.000 0.000 0.202 6 K C -0.473 176.281 176.600 0.257 0.000 1.053 6 K CA 0.339 56.714 56.287 0.148 0.000 0.973 6 K CB 0.426 32.993 32.500 0.111 0.000 0.924 6 K HN 0.849 nan 8.250 nan 0.000 0.477 7 H N -2.964 116.234 119.070 0.213 0.000 2.919 7 H HA 0.254 4.810 4.556 0.000 0.000 0.270 7 H C -3.283 172.223 175.328 0.298 0.000 1.412 7 H CA -1.847 54.340 56.048 0.231 0.000 1.261 7 H CB 0.421 30.267 29.762 0.139 0.000 1.850 7 H HN -0.236 nan 8.280 nan 0.000 0.478 8 P HA 0.095 nan 4.420 nan 0.000 0.276 8 P C -0.632 176.731 177.300 0.105 0.000 1.230 8 P CA -0.064 63.084 63.100 0.081 0.000 0.776 8 P CB 0.341 32.059 31.700 0.031 0.000 0.888 9 H N 3.738 122.712 119.070 -0.159 0.000 2.821 9 H HA 0.218 4.774 4.556 0.000 0.000 0.262 9 H C -0.781 174.492 175.328 -0.093 0.000 1.402 9 H CA -0.437 55.566 56.048 -0.075 0.000 1.293 9 H CB 0.104 29.800 29.762 -0.109 0.000 1.533 9 H HN 0.112 nan 8.280 nan 0.000 0.528 10 V N 6.464 126.274 119.914 -0.173 0.000 2.372 10 V HA 0.378 4.498 4.120 0.000 0.000 0.261 10 V C -0.341 175.636 176.094 -0.195 0.000 1.055 10 V CA 0.321 62.532 62.300 -0.148 0.000 0.930 10 V CB 0.532 32.298 31.823 -0.096 0.000 1.031 10 V HN 0.899 nan 8.190 nan 0.000 0.479 11 T N 1.526 116.000 114.554 -0.133 0.000 2.816 11 T HA 0.513 4.863 4.350 0.000 0.000 0.299 11 T C 0.602 175.264 174.700 -0.063 0.000 1.230 11 T CA -0.185 61.853 62.100 -0.102 0.000 1.007 11 T CB 1.643 70.464 68.868 -0.077 0.000 1.289 11 T HN 0.453 nan 8.240 nan 0.000 0.508 12 E N 0.822 120.988 120.200 -0.055 0.000 2.086 12 E HA -0.173 4.177 4.350 0.000 0.000 0.200 12 E C 1.856 178.412 176.600 -0.074 0.000 1.012 12 E CA 1.693 58.054 56.400 -0.064 0.000 0.812 12 E CB -0.166 29.505 29.700 -0.048 0.000 0.743 12 E HN 0.729 nan 8.360 nan 0.000 0.453 13 K N 0.172 120.547 120.400 -0.042 0.000 2.283 13 K HA -0.003 4.317 4.320 0.000 0.000 0.202 13 K C 1.904 178.474 176.600 -0.050 0.000 1.048 13 K CA 0.964 57.226 56.287 -0.041 0.000 0.948 13 K CB -0.042 32.453 32.500 -0.007 0.000 0.742 13 K HN 0.183 nan 8.250 nan 0.000 0.458 14 A N 0.447 123.249 122.820 -0.030 0.000 2.067 14 A HA -0.034 4.286 4.320 0.000 0.000 0.217 14 A C 1.898 179.423 177.584 -0.098 0.000 1.156 14 A CA 0.614 52.627 52.037 -0.039 0.000 0.683 14 A CB -0.161 18.849 19.000 0.016 0.000 0.808 14 A HN 0.206 nan 8.150 nan 0.000 0.455 15 M N 0.511 120.039 119.600 -0.120 0.000 2.123 15 M HA -0.054 4.426 4.480 0.000 0.000 0.263 15 M C 1.530 177.680 176.300 -0.251 0.000 1.069 15 M CA 1.051 56.253 55.300 -0.162 0.000 1.133 15 M CB -1.602 30.904 32.600 -0.156 0.000 1.356 15 M HN 0.392 nan 8.290 nan 0.000 0.415 16 N N 0.950 119.465 118.700 -0.308 0.000 2.149 16 N HA -0.163 4.577 4.740 0.000 0.000 0.188 16 N C 1.202 176.541 175.510 -0.287 0.000 1.019 16 N CA 1.384 54.130 53.050 -0.507 0.000 0.857 16 N CB -0.422 37.845 38.487 -0.367 0.000 0.997 16 N HN 0.349 nan 8.380 nan 0.000 0.426 17 D N 0.593 120.910 120.400 -0.138 0.000 2.144 17 D HA -0.048 4.592 4.640 0.000 0.000 0.200 17 D C 1.978 178.253 176.300 -0.041 0.000 0.978 17 D CA 0.473 54.442 54.000 -0.051 0.000 0.833 17 D CB -0.041 40.729 40.800 -0.050 0.000 0.961 17 D HN 0.209 nan 8.370 nan 0.000 0.470 18 M N 0.267 119.815 119.600 -0.087 0.000 2.064 18 M HA -0.142 4.338 4.480 0.000 0.000 0.260 18 M C 1.057 177.340 176.300 -0.028 0.000 1.073 18 M CA 1.543 56.804 55.300 -0.066 0.000 1.124 18 M CB 0.126 32.668 32.600 -0.095 0.000 1.326 18 M HN -0.131 nan 8.290 nan 0.000 0.410 19 D N -0.280 120.072 120.400 -0.080 0.000 2.144 19 D HA -0.123 4.517 4.640 0.000 0.000 0.200 19 D C 1.841 178.332 176.300 0.319 0.000 0.978 19 D CA 1.525 55.542 54.000 0.028 0.000 0.833 19 D CB -0.279 40.452 40.800 -0.117 0.000 0.961 19 D HN 0.485 nan 8.370 nan 0.000 0.470 20 F N 0.104 120.047 119.950 -0.010 0.000 2.530 20 F HA 0.132 4.659 4.527 0.000 0.000 0.292 20 F C 1.832 177.628 175.800 -0.007 0.000 1.109 20 F CA 0.109 58.105 58.000 -0.008 0.000 1.450 20 F CB 0.452 39.448 39.000 -0.007 0.000 1.114 20 F HN -0.183 nan 8.300 nan 0.000 0.560 21 Q N -0.334 119.569 119.800 0.173 0.000 2.127 21 Q HA 0.083 4.423 4.340 0.000 0.000 0.222 21 Q C -0.431 175.601 176.000 0.055 0.000 0.794 21 Q CA -0.167 55.692 55.803 0.094 0.000 1.010 21 Q CB 0.626 29.409 28.738 0.075 0.000 1.170 21 Q HN 0.188 nan 8.270 nan 0.000 0.479 22 N N 1.753 120.483 118.700 0.049 0.000 2.756 22 N HA -0.166 4.574 4.740 0.000 0.000 0.248 22 N C -1.529 173.989 175.510 0.012 0.000 1.062 22 N CA 0.794 53.861 53.050 0.028 0.000 0.696 22 N CB -0.420 38.087 38.487 0.032 0.000 0.946 22 N HN 0.167 nan 8.380 nan 0.000 0.548 23 K N 0.338 120.735 120.400 -0.005 0.000 2.318 23 K HA 0.607 4.927 4.320 0.000 0.000 0.249 23 K C -0.529 176.031 176.600 -0.067 0.000 0.942 23 K CA -0.798 55.478 56.287 -0.019 0.000 0.808 23 K CB 1.647 34.138 32.500 -0.016 0.000 1.189 23 K HN 0.052 nan 8.250 nan 0.000 0.428 24 L N 2.675 123.851 121.223 -0.078 0.000 2.349 24 L HA 0.346 4.686 4.340 0.000 0.000 0.278 24 L C -0.588 176.073 176.870 -0.349 0.000 0.996 24 L CA -0.690 54.005 54.840 -0.240 0.000 0.825 24 L CB 1.910 43.859 42.059 -0.183 0.000 1.243 24 L HN 0.481 nan 8.230 nan 0.000 0.412 25 Q N 3.004 122.517 119.800 -0.480 0.000 2.257 25 Q HA 0.577 4.917 4.340 0.000 0.000 0.255 25 Q C -1.449 174.187 176.000 -0.607 0.000 0.920 25 Q CA -0.282 55.302 55.803 -0.366 0.000 0.927 25 Q CB 1.888 30.522 28.738 -0.174 0.000 1.229 25 Q HN 0.345 nan 8.270 nan 0.000 0.433 26 F N 0.146 120.064 119.950 -0.052 0.000 2.593 26 F HA 0.609 5.136 4.527 0.000 0.000 0.320 26 F C -0.128 175.608 175.800 -0.107 0.000 1.060 26 F CA -1.199 56.764 58.000 -0.061 0.000 0.940 26 F CB 1.506 40.472 39.000 -0.057 0.000 1.268 26 F HN 0.461 nan 8.300 nan 0.000 0.475 27 A N 2.194 125.018 122.820 0.006 0.000 2.294 27 A HA 0.667 4.987 4.320 0.000 0.000 0.316 27 A C -0.534 177.022 177.584 -0.047 0.000 1.359 27 A CA -0.502 51.457 52.037 -0.130 0.000 0.956 27 A CB -0.202 18.494 19.000 -0.507 0.000 1.155 27 A HN 0.763 nan 8.150 nan 0.000 0.544 28 V N 0.081 120.001 119.914 0.010 0.000 3.096 28 V HA 0.560 4.680 4.120 0.000 0.000 0.319 28 V C -0.027 176.077 176.094 0.018 0.000 1.103 28 V CA -1.107 61.215 62.300 0.037 0.000 1.016 28 V CB 1.588 33.441 31.823 0.049 0.000 1.090 28 V HN 0.694 nan 8.190 nan 0.000 0.449 29 D N 1.830 122.253 120.400 0.039 0.000 2.351 29 D HA 0.044 4.684 4.640 0.000 0.000 0.251 29 D C 0.955 177.165 176.300 -0.150 0.000 1.137 29 D CA 0.312 54.270 54.000 -0.071 0.000 0.879 29 D CB 1.457 42.194 40.800 -0.105 0.000 1.181 29 D HN 0.857 nan 8.370 nan 0.000 0.448 30 D N 3.592 123.891 120.400 -0.169 0.000 2.354 30 D HA -0.213 4.427 4.640 0.000 0.000 0.216 30 D C 0.904 177.087 176.300 -0.196 0.000 0.970 30 D CA 0.602 54.512 54.000 -0.149 0.000 0.905 30 D CB -0.026 40.700 40.800 -0.123 0.000 0.903 30 D HN 0.473 nan 8.370 nan 0.000 0.508 31 R N 0.475 120.751 120.500 -0.373 0.000 2.310 31 R HA 0.309 4.649 4.340 0.000 0.000 0.202 31 R C 0.871 177.089 176.300 -0.135 0.000 0.933 31 R CA 0.128 56.016 56.100 -0.354 0.000 1.054 31 R CB 0.283 30.178 30.300 -0.675 0.000 0.985 31 R HN 0.069 nan 8.270 nan 0.000 0.489 32 A N 1.997 124.784 122.820 -0.055 0.000 2.366 32 A HA 0.317 4.637 4.320 0.000 0.000 0.272 32 A C 0.506 178.138 177.584 0.080 0.000 1.135 32 A CA -0.484 51.648 52.037 0.158 0.000 0.804 32 A CB 0.513 19.643 19.000 0.218 0.000 1.064 32 A HN 0.304 nan 8.150 nan 0.000 0.499 33 S N 2.331 118.087 115.700 0.093 0.000 2.669 33 S HA 0.295 4.765 4.470 0.000 0.000 0.270 33 S C 0.808 175.435 174.600 0.044 0.000 1.225 33 S CA -0.409 57.823 58.200 0.053 0.000 0.991 33 S CB 0.830 64.061 63.200 0.052 0.000 0.987 33 S HN 0.644 nan 8.310 nan 0.000 0.552 34 K N 0.589 121.006 120.400 0.028 0.000 2.152 34 K HA -0.068 4.252 4.320 0.000 0.000 0.206 34 K C 2.185 178.799 176.600 0.022 0.000 1.048 34 K CA 1.339 57.640 56.287 0.023 0.000 0.933 34 K CB -0.893 31.617 32.500 0.017 0.000 0.721 34 K HN 0.786 nan 8.250 nan 0.000 0.447 35 G N 1.753 110.568 108.800 0.024 0.000 2.453 35 G HA2 -0.265 3.695 3.960 0.000 0.000 0.215 35 G HA3 -0.265 3.695 3.960 0.000 0.000 0.215 35 G C 1.158 176.069 174.900 0.018 0.000 1.201 35 G CA 0.660 45.771 45.100 0.019 0.000 0.784 35 G HN 0.316 nan 8.290 nan 0.000 0.545 36 E N 0.040 120.260 120.200 0.032 0.000 2.160 36 E HA -0.090 4.260 4.350 0.000 0.000 0.195 36 E C 2.661 179.271 176.600 0.017 0.000 0.991 36 E CA 0.877 57.295 56.400 0.030 0.000 0.810 36 E CB -0.097 29.648 29.700 0.076 0.000 0.742 36 E HN 0.330 nan 8.360 nan 0.000 0.466 37 V N 1.347 121.274 119.914 0.021 0.000 2.379 37 V HA -0.240 3.880 4.120 0.000 0.000 0.245 37 V C 2.345 178.418 176.094 -0.035 0.000 1.044 37 V CA 1.667 63.962 62.300 -0.010 0.000 1.036 37 V CB -0.730 31.096 31.823 0.005 0.000 0.664 37 V HN 0.314 nan 8.190 nan 0.000 0.453 38 A N 0.664 123.477 122.820 -0.011 0.000 1.851 38 A HA -0.286 4.034 4.320 0.000 0.000 0.216 38 A C 2.000 179.576 177.584 -0.013 0.000 1.195 38 A CA 2.271 54.303 52.037 -0.008 0.000 0.622 38 A CB -0.820 18.182 19.000 0.004 0.000 0.831 38 A HN 0.565 nan 8.150 nan 0.000 0.444 39 D N 0.223 120.616 120.400 -0.012 0.000 2.104 39 D HA -0.101 4.539 4.640 0.000 0.000 0.194 39 D C 2.216 178.503 176.300 -0.022 0.000 0.994 39 D CA 1.680 55.671 54.000 -0.014 0.000 0.830 39 D CB -0.786 40.004 40.800 -0.018 0.000 0.959 39 D HN 0.448 nan 8.370 nan 0.000 0.452 40 A N 0.907 123.706 122.820 -0.036 0.000 1.948 40 A HA -0.169 4.151 4.320 0.000 0.000 0.220 40 A C 2.585 180.149 177.584 -0.033 0.000 1.177 40 A CA 1.492 53.501 52.037 -0.047 0.000 0.636 40 A CB -0.814 18.151 19.000 -0.058 0.000 0.815 40 A HN 0.169 nan 8.150 nan 0.000 0.449 41 V N -0.007 119.874 119.914 -0.055 0.000 2.307 41 V HA -0.244 3.876 4.120 0.000 0.000 0.245 41 V C 2.422 178.582 176.094 0.110 0.000 1.045 41 V CA 2.207 64.490 62.300 -0.028 0.000 1.024 41 V CB -0.802 30.933 31.823 -0.147 0.000 0.651 41 V HN 0.648 nan 8.190 nan 0.000 0.449 42 E N 0.045 120.276 120.200 0.051 0.000 2.077 42 E HA -0.249 4.101 4.350 0.000 0.000 0.193 42 E C 2.160 178.794 176.600 0.057 0.000 0.989 42 E CA 1.513 57.951 56.400 0.063 0.000 0.800 42 E CB -0.176 29.542 29.700 0.031 0.000 0.746 42 E HN 0.698 nan 8.360 nan 0.000 0.452 43 E N 0.464 120.676 120.200 0.021 0.000 2.204 43 E HA -0.158 4.192 4.350 0.000 0.000 0.194 43 E C 2.140 178.715 176.600 -0.041 0.000 0.989 43 E CA 0.578 56.971 56.400 -0.010 0.000 0.824 43 E CB 0.095 29.778 29.700 -0.028 0.000 0.756 43 E HN 0.155 nan 8.360 nan 0.000 0.477 44 Q N -0.634 119.140 119.800 -0.043 0.000 2.204 44 Q HA -0.028 4.312 4.340 0.000 0.000 0.198 44 Q C 0.918 176.664 176.000 -0.424 0.000 0.946 44 Q CA 1.107 56.764 55.803 -0.243 0.000 0.859 44 Q CB 0.301 28.857 28.738 -0.304 0.000 0.946 44 Q HN 0.444 nan 8.270 nan 0.000 0.474 45 Y N 0.127 120.425 120.300 -0.004 0.000 2.531 45 Y HA 0.182 4.732 4.550 0.000 0.000 0.249 45 Y C -0.060 175.851 175.900 0.020 0.000 1.168 45 Y CA -0.792 57.322 58.100 0.024 0.000 1.226 45 Y CB 0.593 39.087 38.460 0.056 0.000 1.177 45 Y HN 0.039 nan 8.280 nan 0.000 0.527 46 D N 1.841 122.306 120.400 0.109 0.000 2.812 46 D HA -0.141 4.499 4.640 0.000 0.000 0.237 46 D C -0.684 175.668 176.300 0.086 0.000 1.162 46 D CA 1.014 55.056 54.000 0.070 0.000 0.740 46 D CB -0.701 40.124 40.800 0.041 0.000 1.000 46 D HN 0.265 nan 8.370 nan 0.000 0.416 47 V N -1.722 118.248 119.914 0.094 0.000 3.167 47 V HA 0.795 4.915 4.120 0.000 0.000 0.310 47 V C 0.098 176.225 176.094 0.055 0.000 1.207 47 V CA -0.596 61.750 62.300 0.077 0.000 1.059 47 V CB 2.234 34.112 31.823 0.093 0.000 1.079 47 V HN 0.081 nan 8.190 nan 0.000 0.446 48 T N 1.518 116.098 114.554 0.044 0.000 2.770 48 T HA 0.570 4.920 4.350 0.000 0.000 0.297 48 T C -0.345 174.374 174.700 0.032 0.000 0.997 48 T CA -0.202 61.918 62.100 0.033 0.000 0.949 48 T CB 1.015 69.899 68.868 0.026 0.000 0.941 48 T HN 0.693 nan 8.240 nan 0.000 0.457 49 V N 4.583 124.514 119.914 0.029 0.000 2.432 49 V HA 0.151 4.271 4.120 0.000 0.000 0.271 49 V C 1.153 177.260 176.094 0.022 0.000 1.046 49 V CA -0.152 62.164 62.300 0.027 0.000 0.945 49 V CB 1.105 32.942 31.823 0.023 0.000 0.992 49 V HN 0.832 nan 8.190 nan 0.000 0.471 50 E N 2.976 123.190 120.200 0.023 0.000 2.166 50 E HA 0.072 4.422 4.350 0.000 0.000 0.192 50 E C 0.597 177.208 176.600 0.018 0.000 0.967 50 E CA 0.487 56.898 56.400 0.019 0.000 0.840 50 E CB 0.593 30.304 29.700 0.019 0.000 0.795 50 E HN 0.769 nan 8.360 nan 0.000 0.470 51 Q N -0.380 119.433 119.800 0.021 0.000 2.435 51 Q HA 0.418 4.758 4.340 0.000 0.000 0.282 51 Q C -1.942 174.072 176.000 0.023 0.000 1.020 51 Q CA -0.451 55.363 55.803 0.019 0.000 0.820 51 Q CB 2.501 31.249 28.738 0.016 0.000 1.436 51 Q HN -0.137 nan 8.270 nan 0.000 0.395 52 V N 3.460 123.387 119.914 0.021 0.000 2.462 52 V HA 0.418 4.538 4.120 0.000 0.000 0.288 52 V C -0.889 175.215 176.094 0.017 0.000 1.020 52 V CA -0.751 61.564 62.300 0.025 0.000 0.857 52 V CB 1.662 33.500 31.823 0.025 0.000 1.013 52 V HN 0.729 nan 8.190 nan 0.000 0.431 53 N N 2.830 121.538 118.700 0.014 0.000 2.430 53 N HA 0.648 5.388 4.740 0.000 0.000 0.292 53 N C -0.261 175.248 175.510 -0.002 0.000 1.051 53 N CA -0.269 52.782 53.050 0.003 0.000 0.917 53 N CB 2.661 41.146 38.487 -0.002 0.000 1.164 53 N HN 0.752 nan 8.380 nan 0.000 0.484 54 T N -0.999 113.551 114.554 -0.006 0.000 2.924 54 T HA 0.429 4.779 4.350 0.000 0.000 0.291 54 T C -0.674 174.012 174.700 -0.024 0.000 1.045 54 T CA -0.832 61.260 62.100 -0.013 0.000 1.015 54 T CB 2.662 71.526 68.868 -0.006 0.000 1.103 54 T HN 0.455 nan 8.240 nan 0.000 0.496 55 Q N 1.214 120.993 119.800 -0.035 0.000 2.284 55 Q HA 0.271 4.611 4.340 0.000 0.000 0.269 55 Q C -1.554 174.422 176.000 -0.041 0.000 1.026 55 Q CA -0.707 55.073 55.803 -0.039 0.000 0.831 55 Q CB 1.719 30.427 28.738 -0.051 0.000 1.322 55 Q HN 0.714 nan 8.270 nan 0.000 0.419 56 N N 2.661 121.341 118.700 -0.033 0.000 2.415 56 N HA 0.174 4.914 4.740 0.000 0.000 0.246 56 N C -0.900 174.593 175.510 -0.029 0.000 1.078 56 N CA 0.258 53.289 53.050 -0.033 0.000 0.942 56 N CB 1.273 39.742 38.487 -0.030 0.000 1.140 56 N HN 0.507 nan 8.380 nan 0.000 0.501 57 T N 2.445 116.981 114.554 -0.029 0.000 2.899 57 T HA 0.120 4.470 4.350 0.000 0.000 0.295 57 T C 1.786 176.481 174.700 -0.008 0.000 1.033 57 T CA -0.342 61.746 62.100 -0.020 0.000 1.084 57 T CB 0.758 69.614 68.868 -0.019 0.000 0.979 57 T HN 0.232 nan 8.240 nan 0.000 0.532 58 M N 2.050 121.649 119.600 -0.003 0.000 2.752 58 M HA 0.035 4.515 4.480 0.000 0.000 0.214 58 M C 0.201 176.507 176.300 0.009 0.000 1.123 58 M CA 0.568 55.869 55.300 0.002 0.000 1.017 58 M CB -1.036 31.565 32.600 0.003 0.000 1.785 58 M HN 0.466 nan 8.290 nan 0.000 0.499 59 D N -0.780 119.628 120.400 0.013 0.000 2.474 59 D HA 0.276 4.916 4.640 0.000 0.000 0.213 59 D C 1.474 177.785 176.300 0.018 0.000 1.120 59 D CA 0.704 54.718 54.000 0.024 0.000 0.836 59 D CB 0.778 41.606 40.800 0.046 0.000 1.019 59 D HN 0.452 nan 8.370 nan 0.000 0.507 60 G N 1.090 109.893 108.800 0.005 0.000 2.157 60 G HA2 -0.238 3.722 3.960 0.000 0.000 0.239 60 G HA3 -0.238 3.722 3.960 0.000 0.000 0.239 60 G C 0.222 175.116 174.900 -0.010 0.000 0.982 60 G CA 0.059 45.157 45.100 -0.005 0.000 0.650 60 G HN 0.371 nan 8.290 nan 0.000 0.527 61 E N -0.699 119.498 120.200 -0.004 0.000 2.355 61 E HA 0.629 4.979 4.350 0.000 0.000 0.261 61 E C -0.468 176.118 176.600 -0.024 0.000 0.943 61 E CA -1.069 55.325 56.400 -0.010 0.000 0.806 61 E CB 1.696 31.406 29.700 0.017 0.000 1.286 61 E HN 0.143 nan 8.360 nan 0.000 0.424 62 K N 1.565 121.946 120.400 -0.032 0.000 2.274 62 K HA 0.266 4.586 4.320 0.000 0.000 0.262 62 K C -1.026 175.551 176.600 -0.039 0.000 0.961 62 K CA -0.542 55.722 56.287 -0.037 0.000 0.833 62 K CB 1.335 33.812 32.500 -0.038 0.000 1.102 62 K HN 0.297 nan 8.250 nan 0.000 0.436 63 K N 2.543 122.904 120.400 -0.065 0.000 2.143 63 K HA 0.508 4.828 4.320 0.000 0.000 0.272 63 K C -1.446 175.121 176.600 -0.055 0.000 1.001 63 K CA -0.534 55.691 56.287 -0.103 0.000 0.915 63 K CB 1.490 33.861 32.500 -0.214 0.000 1.047 63 K HN 0.653 nan 8.250 nan 0.000 0.458 64 A N 3.350 126.162 122.820 -0.013 0.000 2.343 64 A HA 0.430 4.750 4.320 0.000 0.000 0.308 64 A C -1.266 176.346 177.584 0.048 0.000 1.092 64 A CA -0.765 51.295 52.037 0.037 0.000 0.751 64 A CB 1.464 20.519 19.000 0.091 0.000 1.203 64 A HN 0.459 nan 8.150 nan 0.000 0.452 65 V N 3.835 123.759 119.914 0.017 0.000 2.288 65 V HA 0.283 4.403 4.120 0.000 0.000 0.266 65 V C -0.182 175.936 176.094 0.039 0.000 1.048 65 V CA -0.362 61.940 62.300 0.004 0.000 0.842 65 V CB 0.756 32.566 31.823 -0.021 0.000 1.064 65 V HN 0.598 nan 8.190 nan 0.000 0.472 66 V N 5.548 125.510 119.914 0.080 0.000 2.370 66 V HA 0.469 4.589 4.120 0.000 0.000 0.279 66 V C 0.352 176.479 176.094 0.055 0.000 1.029 66 V CA -0.687 61.666 62.300 0.088 0.000 0.870 66 V CB 1.439 33.360 31.823 0.163 0.000 0.984 66 V HN 0.803 nan 8.190 nan 0.000 0.451 67 R N 4.289 124.812 120.500 0.038 0.000 2.368 67 R HA 0.669 5.009 4.340 0.000 0.000 0.302 67 R C -1.055 175.264 176.300 0.031 0.000 1.002 67 R CA -0.588 55.529 56.100 0.028 0.000 0.929 67 R CB 0.974 31.288 30.300 0.022 0.000 1.073 67 R HN 0.688 nan 8.270 nan 0.000 0.464 68 L N 2.420 123.661 121.223 0.029 0.000 2.344 68 L HA 0.372 4.712 4.340 0.000 0.000 0.272 68 L C 0.479 177.365 176.870 0.027 0.000 1.035 68 L CA -0.879 53.979 54.840 0.030 0.000 0.807 68 L CB 1.819 43.897 42.059 0.032 0.000 1.237 68 L HN 0.761 nan 8.230 nan 0.000 0.442 69 S N -0.441 115.275 115.700 0.026 0.000 2.573 69 S HA 0.029 4.499 4.470 0.000 0.000 0.277 69 S C 0.744 175.357 174.600 0.023 0.000 1.346 69 S CA -0.525 57.688 58.200 0.023 0.000 1.034 69 S CB 0.712 63.925 63.200 0.021 0.000 0.879 69 S HN 0.695 nan 8.310 nan 0.000 0.528 70 E N 0.441 120.653 120.200 0.020 0.000 2.333 70 E HA -0.217 4.133 4.350 0.000 0.000 0.200 70 E C 1.190 177.802 176.600 0.020 0.000 1.010 70 E CA 1.076 57.488 56.400 0.020 0.000 0.841 70 E CB -0.078 29.631 29.700 0.016 0.000 0.757 70 E HN 0.733 nan 8.360 nan 0.000 0.508 71 D N 0.718 121.130 120.400 0.021 0.000 2.224 71 D HA -0.081 4.559 4.640 0.000 0.000 0.205 71 D C 0.122 176.437 176.300 0.026 0.000 0.965 71 D CA 0.694 54.706 54.000 0.021 0.000 0.852 71 D CB 0.293 41.105 40.800 0.020 0.000 0.947 71 D HN 0.104 nan 8.370 nan 0.000 0.494 72 D N 0.211 120.628 120.400 0.029 0.000 2.326 72 D HA 0.161 4.801 4.640 0.000 0.000 0.248 72 D C -0.627 175.692 176.300 0.032 0.000 1.001 72 D CA -0.375 53.646 54.000 0.035 0.000 0.961 72 D CB 1.818 42.642 40.800 0.041 0.000 1.183 72 D HN -0.000 nan 8.370 nan 0.000 0.502 73 D N 0.092 120.513 120.400 0.034 0.000 2.471 73 D HA 0.311 4.951 4.640 0.000 0.000 0.245 73 D C 0.528 176.844 176.300 0.027 0.000 1.116 73 D CA -0.581 53.437 54.000 0.031 0.000 0.853 73 D CB 1.915 42.733 40.800 0.030 0.000 1.123 73 D HN 0.342 nan 8.370 nan 0.000 0.540 74 A N 4.117 126.948 122.820 0.018 0.000 1.873 74 A HA -0.275 4.045 4.320 0.000 0.000 0.218 74 A C 1.901 179.482 177.584 -0.005 0.000 1.193 74 A CA 1.679 53.715 52.037 -0.001 0.000 0.629 74 A CB -0.481 18.511 19.000 -0.015 0.000 0.826 74 A HN 0.749 nan 8.150 nan 0.000 0.447 75 Q N -0.523 119.278 119.800 0.002 0.000 2.152 75 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 75 Q C 2.023 178.030 176.000 0.013 0.000 0.985 75 Q CA 1.911 57.715 55.803 0.002 0.000 0.863 75 Q CB -0.250 28.495 28.738 0.012 0.000 0.904 75 Q HN 0.803 nan 8.270 nan 0.000 0.422 76 E N -0.092 120.123 120.200 0.024 0.000 2.033 76 E HA -0.115 4.235 4.350 0.000 0.000 0.189 76 E C 2.195 178.827 176.600 0.053 0.000 0.979 76 E CA 1.247 57.669 56.400 0.036 0.000 0.802 76 E CB 0.007 29.730 29.700 0.038 0.000 0.763 76 E HN 0.134 nan 8.360 nan 0.000 0.449 77 V N 1.784 121.735 119.914 0.061 0.000 2.380 77 V HA -0.282 3.838 4.120 0.000 0.000 0.251 77 V C 2.347 178.507 176.094 0.110 0.000 1.063 77 V CA 1.977 64.340 62.300 0.105 0.000 1.055 77 V CB -0.769 31.110 31.823 0.094 0.000 0.657 77 V HN 0.303 nan 8.190 nan 0.000 0.455 78 A N 0.580 123.426 122.820 0.044 0.000 2.016 78 A HA -0.102 4.218 4.320 0.000 0.000 0.217 78 A C 2.485 180.096 177.584 0.045 0.000 1.162 78 A CA 1.517 53.571 52.037 0.029 0.000 0.662 78 A CB -0.532 18.446 19.000 -0.038 0.000 0.812 78 A HN 0.675 nan 8.150 nan 0.000 0.450 79 S N 1.180 116.903 115.700 0.040 0.000 2.402 79 S HA -0.203 4.267 4.470 0.000 0.000 0.229 79 S C 1.849 176.477 174.600 0.048 0.000 1.021 79 S CA 1.036 59.257 58.200 0.034 0.000 0.974 79 S CB -0.542 62.675 63.200 0.027 0.000 0.800 79 S HN 0.757 nan 8.310 nan 0.000 0.484 80 R N 1.832 122.373 120.500 0.068 0.000 2.323 80 R HA 0.261 4.601 4.340 0.000 0.000 0.198 80 R C 1.018 177.363 176.300 0.076 0.000 0.988 80 R CA 0.385 56.526 56.100 0.068 0.000 1.041 80 R CB -0.899 29.446 30.300 0.074 0.000 0.926 80 R HN 0.676 nan 8.270 nan 0.000 0.476 81 I N 0.000 120.625 120.570 0.092 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.358 61.300 0.096 0.000 0.000 81 I CB 0.000 38.099 38.000 0.165 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000