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 3hp3_1_I DATA FIRST_RESID 3 DATA SEQUENCE VSLSYRcPcR FFESHVARAN VKHLKILNTP NcALQIVARL KNNNRQVcID DATA SEQUENCE PKLKWIQEYL EKALN 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.138 176.094 0.073 0.000 1.182 3 V CA 0.000 62.334 62.300 0.057 0.000 1.235 3 V CB 0.000 31.866 31.823 0.072 0.000 1.184 4 S N -1.921 113.820 115.700 0.067 0.000 2.712 4 S HA 0.551 5.022 4.470 0.001 0.000 0.279 4 S C -0.602 174.030 174.600 0.053 0.000 1.025 4 S CA 0.283 58.528 58.200 0.076 0.000 0.861 4 S CB 0.824 64.110 63.200 0.144 0.000 1.091 4 S HN 0.785 nan 8.310 nan 0.000 0.457 5 L N 2.396 123.646 121.223 0.046 0.000 2.463 5 L HA 0.155 4.496 4.340 0.001 0.000 0.219 5 L C 2.327 179.217 176.870 0.034 0.000 1.088 5 L CA 1.042 55.899 54.840 0.029 0.000 0.849 5 L CB -0.188 41.884 42.059 0.022 0.000 1.012 5 L HN 0.793 nan 8.230 nan 0.000 0.468 6 S N -1.363 114.372 115.700 0.060 0.000 2.468 6 S HA -0.055 4.416 4.470 0.001 0.000 0.226 6 S C 0.549 175.211 174.600 0.102 0.000 1.051 6 S CA -0.118 58.123 58.200 0.068 0.000 0.943 6 S CB -0.253 62.988 63.200 0.069 0.000 0.810 6 S HN 0.240 nan 8.310 nan 0.000 0.509 7 Y N 4.728 125.028 120.300 0.000 0.000 2.320 7 Y HA 0.600 5.151 4.550 0.001 0.000 0.334 7 Y C 0.047 175.947 175.900 -0.001 0.000 1.055 7 Y CA -1.219 56.881 58.100 0.000 0.000 1.143 7 Y CB 0.822 39.282 38.460 0.000 0.000 1.193 7 Y HN 0.375 nan 8.280 nan 0.000 0.477 8 R N 4.102 124.190 120.500 -0.685 0.000 2.808 8 R HA 0.683 5.024 4.340 0.001 0.000 0.272 8 R C -1.440 174.474 176.300 -0.643 0.000 0.995 8 R CA -0.837 54.959 56.100 -0.507 0.000 0.917 8 R CB 0.442 30.601 30.300 -0.236 0.000 1.217 8 R HN 0.661 nan 8.270 nan 0.000 0.471 9 c N 2.178 120.560 118.600 -0.363 0.000 2.676 9 c HA 0.176 4.746 4.570 0.001 0.000 0.416 9 c C -0.938 173.046 174.090 -0.178 0.000 1.299 9 c CA -0.942 55.244 56.329 -0.238 0.000 2.048 9 c CB 0.651 43.086 42.510 -0.124 0.000 2.713 9 c HN 0.686 nan 8.230 nan 0.000 0.624 10 P HA -0.039 nan 4.420 nan 0.000 0.219 10 P C -0.082 177.170 177.300 -0.080 0.000 1.146 10 P CA 1.058 64.110 63.100 -0.080 0.000 0.808 10 P CB 0.002 31.681 31.700 -0.034 0.000 0.779 11 c N -0.591 117.962 118.600 -0.078 0.000 2.264 11 c HA 0.576 5.147 4.570 0.001 0.000 0.324 11 c C 1.939 175.929 174.090 -0.167 0.000 1.267 11 c CA -0.376 55.888 56.329 -0.109 0.000 1.618 11 c CB 0.360 42.867 42.510 -0.004 0.000 2.278 11 c HN 0.206 nan 8.230 nan 0.000 0.499 12 R N 2.448 122.841 120.500 -0.178 0.000 2.090 12 R HA 0.286 4.627 4.340 0.001 0.000 0.228 12 R C 0.505 176.812 176.300 0.012 0.000 1.110 12 R CA 1.747 57.811 56.100 -0.061 0.000 0.973 12 R CB -0.427 29.909 30.300 0.059 0.000 0.869 12 R HN 0.969 nan 8.270 nan 0.000 0.440 13 F N -5.249 114.593 119.950 -0.180 0.000 2.817 13 F HA 0.692 5.219 4.527 0.001 0.000 0.317 13 F C -1.028 174.700 175.800 -0.119 0.000 1.168 13 F CA -2.705 55.142 58.000 -0.255 0.000 0.911 13 F CB 0.840 39.763 39.000 -0.129 0.000 1.337 13 F HN -0.085 nan 8.300 nan 0.000 0.464 14 F N 0.914 120.950 119.950 0.143 0.000 2.425 14 F HA 0.482 5.009 4.527 0.001 0.000 0.331 14 F C 0.109 175.989 175.800 0.133 0.000 1.085 14 F CA -0.979 57.032 58.000 0.018 0.000 1.028 14 F CB 1.671 40.676 39.000 0.008 0.000 1.177 14 F HN 0.362 nan 8.300 nan 0.000 0.487 15 E N 1.005 121.347 120.200 0.237 0.000 2.175 15 E HA 0.233 4.584 4.350 0.001 0.000 0.278 15 E C -0.555 176.076 176.600 0.052 0.000 0.969 15 E CA -0.337 56.164 56.400 0.168 0.000 0.796 15 E CB 1.839 31.620 29.700 0.135 0.000 1.104 15 E HN 0.477 nan 8.360 nan 0.000 0.395 16 S N 0.994 116.650 115.700 -0.075 0.000 2.603 16 S HA 0.065 4.536 4.470 0.001 0.000 0.232 16 S C 0.227 174.683 174.600 -0.240 0.000 1.016 16 S CA -0.266 57.816 58.200 -0.196 0.000 0.976 16 S CB 0.149 63.184 63.200 -0.276 0.000 0.921 16 S HN 0.402 nan 8.310 nan 0.000 0.516 17 H N 0.747 119.892 119.070 0.126 0.000 2.505 17 H HA 0.379 4.936 4.556 0.001 0.000 0.260 17 H C -0.544 174.861 175.328 0.128 0.000 1.168 17 H CA -0.319 55.800 56.048 0.118 0.000 0.945 17 H CB -0.038 29.777 29.762 0.088 0.000 1.800 17 H HN 0.068 nan 8.280 nan 0.000 0.586 18 V N 1.463 121.529 119.914 0.253 0.000 2.406 18 V HA 0.461 4.582 4.120 0.001 0.000 0.272 18 V C 0.779 177.025 176.094 0.254 0.000 1.043 18 V CA -0.857 61.582 62.300 0.232 0.000 0.915 18 V CB 1.170 33.130 31.823 0.228 0.000 0.988 18 V HN 0.489 nan 8.190 nan 0.000 0.466 19 A N 5.678 128.541 122.820 0.070 0.000 2.366 19 A HA 0.395 4.716 4.320 0.001 0.000 0.272 19 A C 1.391 178.742 177.584 -0.389 0.000 1.135 19 A CA -0.433 51.526 52.037 -0.130 0.000 0.804 19 A CB 0.228 19.163 19.000 -0.108 0.000 1.064 19 A HN 0.990 nan 8.150 nan 0.000 0.499 20 R N 2.538 122.462 120.500 -0.960 0.000 2.120 20 R HA -0.121 4.220 4.340 0.001 0.000 0.234 20 R C 1.568 177.468 176.300 -0.667 0.000 1.123 20 R CA 1.562 56.785 56.100 -1.463 0.000 0.975 20 R CB -0.513 28.607 30.300 -1.967 0.000 0.866 20 R HN 0.626 nan 8.270 nan 0.000 0.446 21 A N 1.226 123.784 122.820 -0.437 0.000 2.216 21 A HA -0.121 4.200 4.320 0.001 0.000 0.214 21 A C 1.656 179.136 177.584 -0.174 0.000 1.160 21 A CA 1.180 53.065 52.037 -0.253 0.000 0.725 21 A CB -0.681 18.208 19.000 -0.186 0.000 0.784 21 A HN 0.606 nan 8.150 nan 0.000 0.472 22 N N -0.203 118.395 118.700 -0.170 0.000 2.236 22 N HA 0.102 4.843 4.740 0.001 0.000 0.196 22 N C -0.020 175.462 175.510 -0.047 0.000 1.114 22 N CA 0.265 53.265 53.050 -0.082 0.000 0.859 22 N CB 0.477 38.937 38.487 -0.045 0.000 0.982 22 N HN 0.288 nan 8.380 nan 0.000 0.493 23 V N -0.953 118.917 119.914 -0.074 0.000 2.364 23 V HA 0.288 4.409 4.120 0.001 0.000 0.272 23 V C 1.063 177.157 176.094 -0.000 0.000 1.036 23 V CA -0.625 61.673 62.300 -0.003 0.000 0.880 23 V CB 1.404 33.264 31.823 0.063 0.000 0.991 23 V HN -0.133 nan 8.190 nan 0.000 0.460 24 K N 2.518 122.943 120.400 0.042 0.000 2.103 24 K HA 0.062 4.383 4.320 0.001 0.000 0.204 24 K C 0.700 177.383 176.600 0.138 0.000 1.052 24 K CA 1.677 58.004 56.287 0.067 0.000 0.945 24 K CB -0.376 32.164 32.500 0.068 0.000 0.722 24 K HN 0.997 nan 8.250 nan 0.000 0.443 25 H N -2.023 117.057 119.070 0.018 0.000 3.112 25 H HA 0.367 4.924 4.556 0.002 0.000 0.347 25 H C -1.933 173.421 175.328 0.043 0.000 1.188 25 H CA -0.609 55.457 56.048 0.030 0.000 1.240 25 H CB 0.892 30.669 29.762 0.025 0.000 1.920 25 H HN 0.052 nan 8.280 nan 0.000 0.535 26 L N 3.199 124.156 121.223 -0.444 0.000 2.362 26 L HA 0.613 4.954 4.340 0.001 0.000 0.275 26 L C -0.098 176.591 176.870 -0.302 0.000 0.998 26 L CA -0.551 54.157 54.840 -0.220 0.000 0.820 26 L CB 1.501 43.519 42.059 -0.069 0.000 1.270 26 L HN 0.762 nan 8.230 nan 0.000 0.415 27 K N 3.544 123.899 120.400 -0.076 0.000 2.375 27 K HA 0.782 5.103 4.320 0.001 0.000 0.249 27 K C -0.936 175.660 176.600 -0.005 0.000 0.942 27 K CA -0.435 55.847 56.287 -0.008 0.000 0.806 27 K CB 2.037 34.602 32.500 0.109 0.000 1.227 27 K HN 0.601 nan 8.250 nan 0.000 0.430 28 I N 3.811 124.379 120.570 -0.003 0.000 2.337 28 I HA 0.265 4.435 4.170 0.001 0.000 0.285 28 I C -0.297 175.826 176.117 0.010 0.000 1.041 28 I CA -0.640 60.655 61.300 -0.007 0.000 1.199 28 I CB 0.754 38.743 38.000 -0.019 0.000 1.370 28 I HN 0.528 nan 8.210 nan 0.000 0.470 29 L N 6.478 127.711 121.223 0.016 0.000 2.371 29 L HA 0.283 4.624 4.340 0.001 0.000 0.272 29 L C 0.480 177.367 176.870 0.028 0.000 1.124 29 L CA -0.126 54.730 54.840 0.027 0.000 0.816 29 L CB 0.792 42.868 42.059 0.030 0.000 1.129 29 L HN 0.706 nan 8.230 nan 0.000 0.448 30 N N -0.323 118.397 118.700 0.034 0.000 2.672 30 N HA 0.125 4.865 4.740 0.001 0.000 0.295 30 N C -0.452 175.089 175.510 0.052 0.000 1.924 30 N CA -0.654 52.419 53.050 0.038 0.000 0.851 30 N CB 0.696 39.200 38.487 0.028 0.000 1.281 30 N HN 0.552 nan 8.380 nan 0.000 0.494 31 T N -1.153 113.442 114.554 0.068 0.000 2.900 31 T HA 0.220 4.571 4.350 0.001 0.000 0.307 31 T C -2.138 172.643 174.700 0.135 0.000 1.065 31 T CA -1.137 61.029 62.100 0.110 0.000 1.105 31 T CB 0.539 69.494 68.868 0.145 0.000 0.979 31 T HN 0.165 nan 8.240 nan 0.000 0.544 32 P HA 0.088 nan 4.420 nan 0.000 0.264 32 P C 0.109 177.510 177.300 0.169 0.000 1.183 32 P CA 0.143 63.300 63.100 0.095 0.000 0.763 32 P CB -0.222 31.468 31.700 -0.016 0.000 0.807 33 N N -1.187 117.575 118.700 0.104 0.000 2.708 33 N HA -0.172 4.569 4.740 0.001 0.000 0.251 33 N C -0.681 174.905 175.510 0.126 0.000 1.123 33 N CA 0.666 53.784 53.050 0.114 0.000 0.739 33 N CB -1.374 37.188 38.487 0.124 0.000 1.113 33 N HN 0.447 nan 8.380 nan 0.000 0.561 34 c N -0.148 118.517 118.600 0.108 0.000 2.707 34 c HA 0.824 5.395 4.570 0.001 0.000 0.313 34 c C 1.010 175.132 174.090 0.053 0.000 1.209 34 c CA -0.756 55.614 56.329 0.068 0.000 1.635 34 c CB 1.224 43.767 42.510 0.053 0.000 2.206 34 c HN 0.465 nan 8.230 nan 0.000 0.485 35 A N 1.888 124.735 122.820 0.045 0.000 2.406 35 A HA 0.493 4.814 4.320 0.001 0.000 0.243 35 A C -0.146 177.467 177.584 0.047 0.000 1.082 35 A CA -0.147 51.918 52.037 0.046 0.000 0.786 35 A CB 0.011 19.045 19.000 0.057 0.000 1.029 35 A HN 0.774 nan 8.150 nan 0.000 0.495 36 L N 1.072 122.317 121.223 0.036 0.000 2.540 36 L HA 0.146 4.487 4.340 0.001 0.000 0.276 36 L C 0.566 177.454 176.870 0.031 0.000 1.212 36 L CA 1.318 56.173 54.840 0.024 0.000 0.893 36 L CB -0.166 41.897 42.059 0.007 0.000 1.138 36 L HN 0.782 nan 8.230 nan 0.000 0.491 37 Q N 2.934 122.749 119.800 0.024 0.000 2.359 37 Q HA 0.525 4.865 4.340 0.001 0.000 0.274 37 Q C -1.061 174.924 176.000 -0.025 0.000 1.074 37 Q CA -0.799 55.018 55.803 0.024 0.000 0.810 37 Q CB 2.817 31.615 28.738 0.099 0.000 1.342 37 Q HN 0.331 nan 8.270 nan 0.000 0.427 38 I N 2.320 122.833 120.570 -0.096 0.000 2.371 38 I HA 0.300 4.471 4.170 0.001 0.000 0.290 38 I C -0.282 175.793 176.117 -0.070 0.000 1.028 38 I CA -0.375 60.862 61.300 -0.105 0.000 1.345 38 I CB 0.622 38.509 38.000 -0.189 0.000 1.407 38 I HN 0.329 nan 8.210 nan 0.000 0.501 39 V N 5.606 125.504 119.914 -0.027 0.000 2.531 39 V HA 0.754 4.875 4.120 0.001 0.000 0.301 39 V C 0.132 176.243 176.094 0.027 0.000 1.034 39 V CA -0.630 61.672 62.300 0.002 0.000 0.865 39 V CB 1.837 33.674 31.823 0.023 0.000 0.995 39 V HN 0.912 nan 8.190 nan 0.000 0.424 40 A N 5.093 127.936 122.820 0.038 0.000 2.365 40 A HA 0.855 5.176 4.320 0.001 0.000 0.318 40 A C -0.363 177.270 177.584 0.083 0.000 1.091 40 A CA -0.842 51.239 52.037 0.073 0.000 0.763 40 A CB 1.240 20.290 19.000 0.085 0.000 1.248 40 A HN 0.828 nan 8.150 nan 0.000 0.442 41 R N 1.063 121.630 120.500 0.113 0.000 2.297 41 R HA 0.440 4.781 4.340 0.001 0.000 0.308 41 R C -1.070 175.270 176.300 0.067 0.000 1.029 41 R CA -0.677 55.472 56.100 0.082 0.000 0.929 41 R CB 0.712 31.061 30.300 0.081 0.000 1.046 41 R HN 0.465 nan 8.270 nan 0.000 0.461 42 L N 3.448 124.699 121.223 0.046 0.000 2.331 42 L HA 0.131 4.472 4.340 0.001 0.000 0.278 42 L C 1.383 178.266 176.870 0.023 0.000 1.106 42 L CA 0.344 55.205 54.840 0.035 0.000 0.824 42 L CB 0.986 43.065 42.059 0.034 0.000 1.142 42 L HN 0.588 nan 8.230 nan 0.000 0.443 43 K N 1.847 122.255 120.400 0.012 0.000 2.063 43 K HA -0.187 4.134 4.320 0.001 0.000 0.208 43 K C 1.616 178.217 176.600 0.003 0.000 1.048 43 K CA 1.255 57.544 56.287 0.003 0.000 0.928 43 K CB 0.025 32.518 32.500 -0.011 0.000 0.713 43 K HN 0.588 nan 8.250 nan 0.000 0.442 44 N N 1.476 120.178 118.700 0.004 0.000 1.997 44 N HA -0.164 4.577 4.740 0.001 0.000 0.198 44 N C 1.033 176.547 175.510 0.007 0.000 1.070 44 N CA 2.038 55.091 53.050 0.005 0.000 0.864 44 N CB -0.140 38.352 38.487 0.009 0.000 1.066 44 N HN 0.306 nan 8.380 nan 0.000 0.425 45 N N -0.354 118.353 118.700 0.012 0.000 2.187 45 N HA 0.075 4.816 4.740 0.001 0.000 0.212 45 N C -0.008 175.509 175.510 0.012 0.000 1.152 45 N CA -0.039 53.018 53.050 0.012 0.000 0.872 45 N CB 0.125 38.622 38.487 0.016 0.000 1.025 45 N HN 0.227 nan 8.380 nan 0.000 0.514 46 N N -0.481 118.227 118.700 0.012 0.000 2.965 46 N HA -0.209 4.531 4.740 0.001 0.000 0.232 46 N C -0.880 174.638 175.510 0.013 0.000 0.913 46 N CA 0.652 53.709 53.050 0.011 0.000 0.981 46 N CB -0.958 37.531 38.487 0.004 0.000 1.077 46 N HN 0.394 nan 8.380 nan 0.000 0.589 47 R N 0.448 120.958 120.500 0.017 0.000 2.641 47 R HA 0.269 4.610 4.340 0.001 0.000 0.269 47 R C 0.203 176.515 176.300 0.020 0.000 1.074 47 R CA -0.020 56.090 56.100 0.017 0.000 1.133 47 R CB 0.413 30.725 30.300 0.019 0.000 1.029 47 R HN 0.208 nan 8.270 nan 0.000 0.488 48 Q N 1.368 121.175 119.800 0.013 0.000 2.256 48 Q HA 0.432 4.772 4.340 0.001 0.000 0.254 48 Q C -1.227 174.772 176.000 -0.003 0.000 0.916 48 Q CA -0.482 55.329 55.803 0.013 0.000 0.932 48 Q CB 1.542 30.285 28.738 0.008 0.000 1.207 48 Q HN 0.470 nan 8.270 nan 0.000 0.426 49 V N -0.265 119.649 119.914 -0.000 0.000 3.049 49 V HA 0.687 4.807 4.120 0.001 0.000 0.309 49 V C -0.937 175.141 176.094 -0.027 0.000 1.148 49 V CA -1.110 61.174 62.300 -0.027 0.000 0.990 49 V CB 1.803 33.625 31.823 -0.002 0.000 1.039 49 V HN 0.842 nan 8.190 nan 0.000 0.430 50 c N 4.677 123.245 118.600 -0.053 0.000 2.330 50 c HA 0.707 5.277 4.570 0.001 0.000 0.344 50 c C -0.052 174.042 174.090 0.006 0.000 1.273 50 c CA -0.504 55.830 56.329 0.007 0.000 1.879 50 c CB 0.093 42.654 42.510 0.085 0.000 2.376 50 c HN 0.679 nan 8.230 nan 0.000 0.534 51 I N 2.976 123.467 120.570 -0.131 0.000 2.354 51 I HA 0.177 4.348 4.170 0.001 0.000 0.292 51 I C 0.307 176.056 176.117 -0.613 0.000 0.989 51 I CA -0.192 60.961 61.300 -0.245 0.000 1.188 51 I CB 0.949 38.813 38.000 -0.226 0.000 1.342 51 I HN 0.648 nan 8.210 nan 0.000 0.457 52 D N 9.226 129.292 120.400 -0.557 0.000 2.502 52 D HA -0.011 4.629 4.640 0.001 0.000 0.249 52 D C -1.571 174.394 176.300 -0.559 0.000 1.188 52 D CA -1.002 52.580 54.000 -0.697 0.000 0.890 52 D CB 1.303 41.978 40.800 -0.209 0.000 1.140 52 D HN 0.248 nan 8.370 nan 0.000 0.505 53 P HA -0.096 nan 4.420 nan 0.000 0.225 53 P C 0.806 177.942 177.300 -0.274 0.000 1.148 53 P CA 0.814 63.685 63.100 -0.382 0.000 0.779 53 P CB 0.321 31.841 31.700 -0.301 0.000 0.780 54 K N -1.026 119.237 120.400 -0.228 0.000 2.393 54 K HA 0.148 4.469 4.320 0.001 0.000 0.193 54 K C 0.800 177.315 176.600 -0.142 0.000 1.026 54 K CA -0.315 55.886 56.287 -0.142 0.000 1.064 54 K CB -0.374 32.082 32.500 -0.074 0.000 0.833 54 K HN 0.282 nan 8.250 nan 0.000 0.521 55 L N 1.931 123.027 121.223 -0.212 0.000 2.601 55 L HA -0.148 4.193 4.340 0.001 0.000 0.277 55 L C 1.954 178.689 176.870 -0.226 0.000 1.219 55 L CA 0.219 54.930 54.840 -0.214 0.000 0.915 55 L CB 0.502 42.350 42.059 -0.352 0.000 1.160 55 L HN 0.210 nan 8.230 nan 0.000 0.494 56 K N 6.251 126.612 120.400 -0.065 0.000 2.044 56 K HA -0.203 4.118 4.320 0.001 0.000 0.210 56 K C 1.573 178.191 176.600 0.030 0.000 1.049 56 K CA 2.267 58.555 56.287 0.002 0.000 0.927 56 K CB -1.144 31.401 32.500 0.076 0.000 0.713 56 K HN 0.984 nan 8.250 nan 0.000 0.443 57 W N -0.245 121.060 121.300 0.009 0.000 2.418 57 W HA -0.033 4.627 4.660 0.001 0.000 0.292 57 W C 1.470 178.012 176.519 0.038 0.000 1.213 57 W CA 0.533 57.888 57.345 0.016 0.000 1.283 57 W CB -0.521 28.935 29.460 -0.007 0.000 1.119 57 W HN 0.095 nan 8.180 nan 0.000 0.542 58 I N 1.896 121.946 120.570 -0.866 0.000 2.202 58 I HA -0.290 3.881 4.170 0.001 0.000 0.242 58 I C 2.815 178.778 176.117 -0.256 0.000 1.091 58 I CA 1.899 62.745 61.300 -0.757 0.000 1.368 58 I CB -1.233 36.185 38.000 -0.969 0.000 1.058 58 I HN 0.149 nan 8.210 nan 0.000 0.410 59 Q N 0.750 120.418 119.800 -0.220 0.000 2.077 59 Q HA -0.253 4.088 4.340 0.001 0.000 0.206 59 Q C 2.059 178.039 176.000 -0.034 0.000 0.989 59 Q CA 2.070 57.806 55.803 -0.111 0.000 0.853 59 Q CB 0.060 28.744 28.738 -0.090 0.000 0.907 59 Q HN 0.490 nan 8.270 nan 0.000 0.418 60 E N -1.061 119.153 120.200 0.024 0.000 2.107 60 E HA -0.190 4.160 4.350 0.001 0.000 0.191 60 E C 1.682 178.351 176.600 0.115 0.000 0.982 60 E CA 0.885 57.330 56.400 0.075 0.000 0.809 60 E CB -0.135 29.636 29.700 0.118 0.000 0.756 60 E HN 0.405 nan 8.360 nan 0.000 0.459 61 Y N 1.195 121.513 120.300 0.030 0.000 2.145 61 Y HA -0.222 4.329 4.550 0.001 0.000 0.286 61 Y C 1.929 177.825 175.900 -0.006 0.000 1.145 61 Y CA 1.059 59.188 58.100 0.048 0.000 1.148 61 Y CB -0.168 38.362 38.460 0.116 0.000 0.981 61 Y HN -0.019 nan 8.280 nan 0.000 0.507 62 L N 0.575 121.766 121.223 -0.053 0.000 2.042 62 L HA -0.207 4.134 4.340 0.001 0.000 0.210 62 L C 2.449 179.233 176.870 -0.143 0.000 1.076 62 L CA 2.137 56.895 54.840 -0.136 0.000 0.749 62 L CB -1.499 40.508 42.059 -0.086 0.000 0.893 62 L HN 0.297 nan 8.230 nan 0.000 0.432 63 E N 0.073 120.218 120.200 -0.091 0.000 2.033 63 E HA -0.245 4.106 4.350 0.001 0.000 0.199 63 E C 2.210 178.752 176.600 -0.097 0.000 1.011 63 E CA 1.771 58.127 56.400 -0.073 0.000 0.815 63 E CB -0.060 29.617 29.700 -0.037 0.000 0.755 63 E HN 0.333 nan 8.360 nan 0.000 0.451 64 K N -0.377 119.957 120.400 -0.110 0.000 2.009 64 K HA -0.139 4.182 4.320 0.001 0.000 0.210 64 K C 2.198 178.687 176.600 -0.185 0.000 1.049 64 K CA 1.323 57.539 56.287 -0.120 0.000 0.929 64 K CB -0.314 32.132 32.500 -0.089 0.000 0.714 64 K HN 0.242 nan 8.250 nan 0.000 0.440 65 A N 0.753 123.371 122.820 -0.338 0.000 2.015 65 A HA -0.064 4.257 4.320 0.001 0.000 0.219 65 A C 1.000 178.469 177.584 -0.192 0.000 1.163 65 A CA 1.007 52.835 52.037 -0.348 0.000 0.646 65 A CB -0.130 18.515 19.000 -0.591 0.000 0.806 65 A HN 0.141 nan 8.150 nan 0.000 0.448 66 L N 0.808 121.937 121.223 -0.156 0.000 2.417 66 L HA 0.441 4.782 4.340 0.001 0.000 0.258 66 L C 0.689 177.515 176.870 -0.073 0.000 1.088 66 L CA 0.870 55.650 54.840 -0.100 0.000 0.975 66 L CB -0.878 41.128 42.059 -0.089 0.000 1.341 66 L HN 0.625 nan 8.230 nan 0.000 0.431 67 N N 0.000 118.662 118.700 -0.063 0.000 0.000 67 N HA 0.000 4.741 4.740 0.001 0.000 0.000 67 N CA 0.000 53.023 53.050 -0.044 0.000 0.000 67 N CB 0.000 38.466 38.487 -0.035 0.000 0.000 67 N HN 0.000 nan 8.380 nan 0.000 0.000