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 2nxq_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEALFKEIDV NGDGAVSYEE VKAFVSKKRA IKNEQLLQLI FKSIDADGNG DATA SEQUENCE EIDQNEFAKF YGSIQG 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 0.000 177.616 177.584 0.053 0.000 1.274 2 A CA 0.000 52.058 52.037 0.035 0.000 0.836 2 A CB 0.000 19.027 19.000 0.045 0.000 0.831 3 E N 1.423 121.645 120.200 0.037 0.000 2.038 3 E HA 0.034 4.385 4.350 0.002 0.000 0.190 3 E C 2.257 178.900 176.600 0.072 0.000 0.967 3 E CA 1.341 57.767 56.400 0.044 0.000 0.816 3 E CB -0.073 29.635 29.700 0.014 0.000 0.784 3 E HN 0.905 nan 8.360 nan 0.000 0.456 4 A N 1.298 124.146 122.820 0.048 0.000 2.067 4 A HA -0.110 4.211 4.320 0.002 0.000 0.219 4 A C 2.169 179.774 177.584 0.035 0.000 1.158 4 A CA 0.780 52.844 52.037 0.044 0.000 0.661 4 A CB -0.410 18.611 19.000 0.034 0.000 0.801 4 A HN 0.191 nan 8.150 nan 0.000 0.452 5 L N -1.608 119.634 121.223 0.033 0.000 2.056 5 L HA -0.044 4.297 4.340 0.002 0.000 0.207 5 L C 2.131 178.954 176.870 -0.077 0.000 1.078 5 L CA 2.081 56.909 54.840 -0.020 0.000 0.749 5 L CB -0.746 41.311 42.059 -0.003 0.000 0.901 5 L HN 0.433 nan 8.230 nan 0.000 0.433 6 F N 0.196 120.075 119.950 -0.118 0.000 2.186 6 F HA -0.171 4.356 4.527 0.002 0.000 0.299 6 F C 2.310 178.040 175.800 -0.116 0.000 1.090 6 F CA 1.637 59.559 58.000 -0.129 0.000 1.307 6 F CB -0.151 38.799 39.000 -0.083 0.000 1.019 6 F HN 0.016 nan 8.300 nan 0.000 0.489 7 K N -0.016 120.457 120.400 0.122 0.000 2.097 7 K HA -0.191 4.130 4.320 0.002 0.000 0.205 7 K C 2.130 178.695 176.600 -0.057 0.000 1.050 7 K CA 1.434 57.755 56.287 0.057 0.000 0.938 7 K CB -0.265 32.283 32.500 0.080 0.000 0.718 7 K HN 0.371 nan 8.250 nan 0.000 0.442 8 E N 0.937 121.090 120.200 -0.077 0.000 2.072 8 E HA -0.160 4.191 4.350 0.002 0.000 0.191 8 E C 1.897 178.403 176.600 -0.157 0.000 0.985 8 E CA 0.933 57.292 56.400 -0.068 0.000 0.801 8 E CB 0.085 29.778 29.700 -0.011 0.000 0.750 8 E HN 0.250 nan 8.360 nan 0.000 0.452 9 I N 0.899 121.236 120.570 -0.388 0.000 2.286 9 I HA -0.169 4.002 4.170 0.002 0.000 0.245 9 I C 1.217 177.122 176.117 -0.353 0.000 1.104 9 I CA 0.486 61.484 61.300 -0.503 0.000 1.397 9 I CB -0.102 37.420 38.000 -0.797 0.000 1.072 9 I HN 0.001 nan 8.210 nan 0.000 0.417 10 D N 1.327 121.474 120.400 -0.422 0.000 2.541 10 D HA 0.017 4.658 4.640 0.002 0.000 0.231 10 D C 1.126 177.342 176.300 -0.140 0.000 1.163 10 D CA 0.189 53.999 54.000 -0.316 0.000 1.077 10 D CB 0.551 41.143 40.800 -0.347 0.000 1.110 10 D HN -0.092 nan 8.370 nan 0.000 0.499 11 V N 2.963 122.813 119.914 -0.105 0.000 2.515 11 V HA -0.197 3.924 4.120 0.002 0.000 0.250 11 V C 2.013 178.090 176.094 -0.028 0.000 1.058 11 V CA 1.753 64.023 62.300 -0.050 0.000 1.064 11 V CB -0.521 31.282 31.823 -0.032 0.000 0.675 11 V HN 0.650 nan 8.190 nan 0.000 0.461 12 N N 0.472 119.155 118.700 -0.027 0.000 2.322 12 N HA 0.112 4.853 4.740 0.002 0.000 0.194 12 N C 1.302 176.812 175.510 -0.000 0.000 1.126 12 N CA 0.777 53.821 53.050 -0.010 0.000 0.845 12 N CB 0.170 38.653 38.487 -0.007 0.000 0.976 12 N HN 0.408 nan 8.380 nan 0.000 0.475 13 G N 1.771 110.570 108.800 -0.001 0.000 2.258 13 G HA2 -0.328 3.633 3.960 0.002 0.000 0.274 13 G HA3 -0.328 3.633 3.960 0.002 0.000 0.274 13 G C 0.061 174.985 174.900 0.039 0.000 1.021 13 G CA 0.675 45.788 45.100 0.022 0.000 0.798 13 G HN 0.693 nan 8.290 nan 0.000 0.507 14 D N -1.441 118.982 120.400 0.039 0.000 2.342 14 D HA 0.399 5.040 4.640 0.002 0.000 0.221 14 D C 1.791 178.140 176.300 0.081 0.000 1.101 14 D CA 0.382 54.411 54.000 0.048 0.000 0.837 14 D CB -0.342 40.478 40.800 0.033 0.000 0.938 14 D HN 1.382 nan 8.370 nan 0.000 0.508 15 G N -0.786 108.099 108.800 0.143 0.000 2.234 15 G HA2 -0.146 3.815 3.960 0.002 0.000 0.260 15 G HA3 -0.146 3.815 3.960 0.002 0.000 0.260 15 G C 0.384 175.482 174.900 0.330 0.000 0.987 15 G CA 0.079 45.314 45.100 0.226 0.000 0.625 15 G HN 0.951 nan 8.290 nan 0.000 0.532 16 A N -0.208 122.734 122.820 0.202 0.000 2.331 16 A HA 0.786 5.107 4.320 0.002 0.000 0.320 16 A C -0.211 177.389 177.584 0.027 0.000 1.138 16 A CA -0.230 51.912 52.037 0.176 0.000 0.790 16 A CB 2.142 21.200 19.000 0.096 0.000 1.206 16 A HN 1.059 nan 8.150 nan 0.000 0.470 17 V N 3.468 123.359 119.914 -0.039 0.000 2.368 17 V HA 0.360 4.480 4.120 0.002 0.000 0.266 17 V C 0.900 176.958 176.094 -0.060 0.000 1.045 17 V CA 0.208 62.387 62.300 -0.201 0.000 0.899 17 V CB 0.724 32.328 31.823 -0.365 0.000 1.006 17 V HN 1.094 nan 8.190 nan 0.000 0.470 18 S N 4.725 120.398 115.700 -0.045 0.000 2.686 18 S HA 0.263 4.734 4.470 0.002 0.000 0.270 18 S C 0.875 175.502 174.600 0.045 0.000 1.194 18 S CA -0.194 58.019 58.200 0.022 0.000 0.990 18 S CB 0.652 63.868 63.200 0.026 0.000 1.029 18 S HN 0.603 nan 8.310 nan 0.000 0.560 19 Y N 0.898 121.191 120.300 -0.012 0.000 2.200 19 Y HA -0.016 4.535 4.550 0.002 0.000 0.290 19 Y C 2.321 178.220 175.900 -0.000 0.000 1.137 19 Y CA 2.206 60.304 58.100 -0.004 0.000 1.163 19 Y CB -0.676 37.785 38.460 0.002 0.000 0.988 19 Y HN 0.773 nan 8.280 nan 0.000 0.518 20 E N 0.681 120.841 120.200 -0.067 0.000 2.070 20 E HA -0.218 4.133 4.350 0.002 0.000 0.197 20 E C 2.074 178.585 176.600 -0.147 0.000 1.004 20 E CA 2.037 58.361 56.400 -0.127 0.000 0.805 20 E CB -0.244 29.443 29.700 -0.022 0.000 0.744 20 E HN 0.658 nan 8.360 nan 0.000 0.451 21 E N -0.507 119.632 120.200 -0.102 0.000 2.106 21 E HA -0.119 4.232 4.350 0.002 0.000 0.192 21 E C 2.114 178.667 176.600 -0.079 0.000 0.984 21 E CA 0.930 57.278 56.400 -0.088 0.000 0.806 21 E CB 0.014 29.649 29.700 -0.107 0.000 0.750 21 E HN 0.070 nan 8.360 nan 0.000 0.458 22 V N 1.574 121.412 119.914 -0.127 0.000 2.358 22 V HA -0.247 3.874 4.120 0.002 0.000 0.246 22 V C 2.369 178.416 176.094 -0.078 0.000 1.047 22 V CA 1.735 63.988 62.300 -0.077 0.000 1.035 22 V CB -0.272 31.501 31.823 -0.083 0.000 0.658 22 V HN 0.176 nan 8.190 nan 0.000 0.452 23 K N -0.015 120.226 120.400 -0.264 0.000 2.097 23 K HA -0.124 4.197 4.320 0.002 0.000 0.205 23 K C 2.092 178.620 176.600 -0.120 0.000 1.050 23 K CA 1.449 57.581 56.287 -0.257 0.000 0.938 23 K CB -0.246 31.988 32.500 -0.444 0.000 0.718 23 K HN 0.440 nan 8.250 nan 0.000 0.442 24 A N 0.315 123.087 122.820 -0.080 0.000 1.968 24 A HA -0.095 4.225 4.320 0.002 0.000 0.217 24 A C 1.914 179.498 177.584 -0.000 0.000 1.169 24 A CA 0.862 52.877 52.037 -0.037 0.000 0.638 24 A CB -0.601 18.385 19.000 -0.022 0.000 0.812 24 A HN 0.496 nan 8.150 nan 0.000 0.446 25 F N 0.296 120.184 119.950 -0.103 0.000 2.128 25 F HA -0.111 4.417 4.527 0.002 0.000 0.295 25 F C 2.215 177.974 175.800 -0.069 0.000 1.100 25 F CA 1.832 59.782 58.000 -0.084 0.000 1.260 25 F CB -0.088 38.855 39.000 -0.094 0.000 1.009 25 F HN 0.021 nan 8.300 nan 0.000 0.476 26 V N -0.529 119.328 119.914 -0.095 0.000 2.392 26 V HA -0.305 3.816 4.120 0.002 0.000 0.249 26 V C 2.601 178.578 176.094 -0.195 0.000 1.059 26 V CA 2.031 64.234 62.300 -0.162 0.000 1.051 26 V CB -0.892 30.910 31.823 -0.035 0.000 0.658 26 V HN 0.508 nan 8.190 nan 0.000 0.455 27 S N 0.521 116.135 115.700 -0.143 0.000 2.356 27 S HA -0.265 4.206 4.470 0.002 0.000 0.223 27 S C 2.081 176.594 174.600 -0.145 0.000 1.032 27 S CA 2.222 60.351 58.200 -0.118 0.000 1.005 27 S CB -0.233 62.917 63.200 -0.084 0.000 0.867 27 S HN 0.810 nan 8.310 nan 0.000 0.449 28 K N 0.929 121.221 120.400 -0.180 0.000 2.288 28 K HA 0.058 4.379 4.320 0.002 0.000 0.201 28 K C 2.060 178.516 176.600 -0.240 0.000 1.048 28 K CA 1.295 57.477 56.287 -0.175 0.000 0.956 28 K CB -0.230 32.187 32.500 -0.138 0.000 0.746 28 K HN 0.332 nan 8.250 nan 0.000 0.461 29 K N 1.368 121.535 120.400 -0.389 0.000 2.057 29 K HA -0.128 4.193 4.320 0.002 0.000 0.206 29 K C 2.414 178.886 176.600 -0.213 0.000 1.050 29 K CA 1.197 57.251 56.287 -0.389 0.000 0.935 29 K CB -0.080 32.077 32.500 -0.572 0.000 0.715 29 K HN 0.212 nan 8.250 nan 0.000 0.439 30 R N 0.138 120.531 120.500 -0.178 0.000 2.081 30 R HA -0.110 4.231 4.340 0.002 0.000 0.235 30 R C 2.134 178.381 176.300 -0.088 0.000 1.131 30 R CA 1.433 57.467 56.100 -0.110 0.000 0.960 30 R CB -0.384 29.862 30.300 -0.090 0.000 0.856 30 R HN 0.293 nan 8.270 nan 0.000 0.436 31 A N 1.145 123.910 122.820 -0.093 0.000 1.902 31 A HA -0.142 4.179 4.320 0.002 0.000 0.217 31 A C 2.169 179.713 177.584 -0.067 0.000 1.181 31 A CA 1.460 53.454 52.037 -0.071 0.000 0.623 31 A CB -0.490 18.468 19.000 -0.070 0.000 0.818 31 A HN 0.384 nan 8.150 nan 0.000 0.443 32 I N -1.138 119.383 120.570 -0.082 0.000 2.252 32 I HA -0.217 3.954 4.170 0.002 0.000 0.245 32 I C 2.488 178.573 176.117 -0.054 0.000 1.102 32 I CA 1.611 62.870 61.300 -0.068 0.000 1.385 32 I CB -0.155 37.797 38.000 -0.080 0.000 1.064 32 I HN 0.165 nan 8.210 nan 0.000 0.414 33 K N 1.219 121.583 120.400 -0.060 0.000 2.097 33 K HA -0.124 4.197 4.320 0.002 0.000 0.206 33 K C 1.650 178.232 176.600 -0.031 0.000 1.049 33 K CA 1.533 57.794 56.287 -0.043 0.000 0.933 33 K CB -0.281 32.190 32.500 -0.047 0.000 0.717 33 K HN 0.360 nan 8.250 nan 0.000 0.442 34 N N -0.219 118.460 118.700 -0.035 0.000 2.142 34 N HA -0.119 4.622 4.740 0.002 0.000 0.186 34 N C 1.398 176.895 175.510 -0.022 0.000 1.023 34 N CA 0.732 53.768 53.050 -0.025 0.000 0.852 34 N CB 0.054 38.525 38.487 -0.027 0.000 0.998 34 N HN 0.128 nan 8.380 nan 0.000 0.424 35 E N 1.397 121.579 120.200 -0.030 0.000 2.038 35 E HA -0.210 4.141 4.350 0.002 0.000 0.195 35 E C 1.966 178.554 176.600 -0.021 0.000 1.000 35 E CA 1.234 57.615 56.400 -0.031 0.000 0.803 35 E CB -0.290 29.387 29.700 -0.039 0.000 0.750 35 E HN 0.487 nan 8.360 nan 0.000 0.448 36 Q N 0.144 119.933 119.800 -0.018 0.000 2.135 36 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 36 Q C 2.288 178.290 176.000 0.003 0.000 0.981 36 Q CA 1.048 56.846 55.803 -0.008 0.000 0.856 36 Q CB -0.197 28.535 28.738 -0.009 0.000 0.902 36 Q HN 0.121 nan 8.270 nan 0.000 0.425 37 L N 0.400 121.624 121.223 0.002 0.000 2.056 37 L HA -0.121 4.220 4.340 0.002 0.000 0.207 37 L C 1.946 178.829 176.870 0.022 0.000 1.078 37 L CA 1.464 56.310 54.840 0.011 0.000 0.749 37 L CB -0.521 41.543 42.059 0.008 0.000 0.901 37 L HN 0.237 nan 8.230 nan 0.000 0.433 38 L N -0.821 120.412 121.223 0.016 0.000 2.017 38 L HA -0.257 4.084 4.340 0.002 0.000 0.208 38 L C 2.634 179.537 176.870 0.055 0.000 1.073 38 L CA 1.774 56.630 54.840 0.028 0.000 0.745 38 L CB -0.395 41.666 42.059 0.004 0.000 0.894 38 L HN 0.478 nan 8.230 nan 0.000 0.432 39 Q N -0.477 119.342 119.800 0.032 0.000 2.096 39 Q HA -0.280 4.061 4.340 0.002 0.000 0.204 39 Q C 2.231 178.298 176.000 0.112 0.000 0.982 39 Q CA 1.614 57.453 55.803 0.060 0.000 0.850 39 Q CB -0.199 28.548 28.738 0.015 0.000 0.901 39 Q HN 0.511 nan 8.270 nan 0.000 0.422 40 L N 0.484 121.746 121.223 0.065 0.000 2.083 40 L HA -0.172 4.169 4.340 0.002 0.000 0.209 40 L C 2.112 179.014 176.870 0.052 0.000 1.083 40 L CA 1.040 55.913 54.840 0.054 0.000 0.752 40 L CB -0.063 42.015 42.059 0.032 0.000 0.899 40 L HN 0.211 nan 8.230 nan 0.000 0.433 41 I N -1.071 119.532 120.570 0.054 0.000 2.315 41 I HA -0.293 3.878 4.170 0.002 0.000 0.248 41 I C 2.290 178.401 176.117 -0.009 0.000 1.117 41 I CA 1.196 62.508 61.300 0.020 0.000 1.404 41 I CB -0.280 37.732 38.000 0.020 0.000 1.071 41 I HN 0.281 nan 8.210 nan 0.000 0.419 42 F N 2.148 122.049 119.950 -0.083 0.000 2.031 42 F HA -0.233 4.294 4.527 0.001 0.000 0.295 42 F C 2.509 178.267 175.800 -0.070 0.000 1.133 42 F CA 1.783 59.731 58.000 -0.087 0.000 1.188 42 F CB -0.308 38.661 39.000 -0.052 0.000 0.974 42 F HN -0.203 nan 8.300 nan 0.000 0.473 43 K N -0.222 120.248 120.400 0.117 0.000 2.173 43 K HA -0.249 4.072 4.320 0.002 0.000 0.207 43 K C 2.374 178.923 176.600 -0.085 0.000 1.046 43 K CA 1.698 57.995 56.287 0.017 0.000 0.929 43 K CB -0.540 32.009 32.500 0.081 0.000 0.720 43 K HN 0.404 nan 8.250 nan 0.000 0.453 44 S N 0.547 116.200 115.700 -0.077 0.000 2.436 44 S HA -0.027 4.444 4.470 0.002 0.000 0.228 44 S C 1.834 176.365 174.600 -0.115 0.000 1.014 44 S CA 0.494 58.654 58.200 -0.067 0.000 0.950 44 S CB -0.085 63.103 63.200 -0.020 0.000 0.784 44 S HN 0.223 nan 8.310 nan 0.000 0.504 45 I N 1.181 121.606 120.570 -0.243 0.000 2.480 45 I HA 0.034 4.205 4.170 0.002 0.000 0.251 45 I C 0.939 176.896 176.117 -0.266 0.000 1.124 45 I CA 0.592 61.717 61.300 -0.292 0.000 1.444 45 I CB -0.246 37.444 38.000 -0.517 0.000 1.098 45 I HN 0.248 nan 8.210 nan 0.000 0.428 46 D N 2.132 122.298 120.400 -0.390 0.000 2.597 46 D HA 0.099 4.740 4.640 0.002 0.000 0.228 46 D C 1.395 177.600 176.300 -0.157 0.000 1.120 46 D CA 0.158 53.960 54.000 -0.329 0.000 1.083 46 D CB 0.669 41.180 40.800 -0.482 0.000 1.116 46 D HN 0.237 nan 8.370 nan 0.000 0.487 47 A N 2.938 125.696 122.820 -0.102 0.000 2.032 47 A HA -0.232 4.089 4.320 0.002 0.000 0.221 47 A C 1.576 179.139 177.584 -0.035 0.000 1.165 47 A CA 1.832 53.837 52.037 -0.053 0.000 0.645 47 A CB -0.178 18.805 19.000 -0.029 0.000 0.807 47 A HN 0.571 nan 8.150 nan 0.000 0.453 48 D N -3.343 117.036 120.400 -0.035 0.000 2.363 48 D HA 0.334 4.975 4.640 0.002 0.000 0.214 48 D C 1.064 177.358 176.300 -0.010 0.000 1.093 48 D CA 0.653 54.644 54.000 -0.016 0.000 0.837 48 D CB -0.582 40.212 40.800 -0.009 0.000 0.948 48 D HN 0.624 nan 8.370 nan 0.000 0.507 49 G N 1.822 110.610 108.800 -0.019 0.000 2.203 49 G HA2 -0.413 3.548 3.960 0.002 0.000 0.263 49 G HA3 -0.413 3.548 3.960 0.002 0.000 0.263 49 G C 0.919 175.835 174.900 0.027 0.000 1.012 49 G CA 0.691 45.794 45.100 0.006 0.000 0.749 49 G HN 0.590 nan 8.290 nan 0.000 0.512 50 N N 0.157 118.870 118.700 0.022 0.000 2.461 50 N HA 0.308 5.049 4.740 0.002 0.000 0.188 50 N C 1.623 177.175 175.510 0.070 0.000 1.134 50 N CA 1.077 54.149 53.050 0.037 0.000 0.878 50 N CB -0.352 38.150 38.487 0.025 0.000 0.972 50 N HN 1.657 nan 8.380 nan 0.000 0.456 51 G N -0.037 108.831 108.800 0.113 0.000 2.130 51 G HA2 -0.243 3.718 3.960 0.002 0.000 0.216 51 G HA3 -0.243 3.718 3.960 0.002 0.000 0.216 51 G C -0.568 174.522 174.900 0.317 0.000 0.999 51 G CA 0.242 45.483 45.100 0.234 0.000 0.686 51 G HN 0.846 nan 8.290 nan 0.000 0.515 52 E N -1.032 119.291 120.200 0.206 0.000 2.390 52 E HA 0.679 5.030 4.350 0.002 0.000 0.280 52 E C -1.014 175.599 176.600 0.021 0.000 0.992 52 E CA -1.383 55.136 56.400 0.199 0.000 0.790 52 E CB 1.412 31.179 29.700 0.112 0.000 1.248 52 E HN 0.214 nan 8.360 nan 0.000 0.447 53 I N 2.771 123.350 120.570 0.015 0.000 2.330 53 I HA 0.231 4.402 4.170 0.002 0.000 0.289 53 I C -0.566 175.565 176.117 0.024 0.000 1.001 53 I CA -0.679 60.595 61.300 -0.043 0.000 1.193 53 I CB 0.952 38.918 38.000 -0.056 0.000 1.345 53 I HN 0.599 nan 8.210 nan 0.000 0.461 54 D N 4.285 124.699 120.400 0.024 0.000 2.387 54 D HA 0.120 4.761 4.640 0.002 0.000 0.251 54 D C 0.634 176.973 176.300 0.066 0.000 1.141 54 D CA -0.597 53.419 54.000 0.028 0.000 0.987 54 D CB 0.660 41.472 40.800 0.021 0.000 1.116 54 D HN 0.468 nan 8.370 nan 0.000 0.491 55 Q N -0.489 119.334 119.800 0.039 0.000 2.297 55 Q HA -0.195 4.146 4.340 0.002 0.000 0.208 55 Q C 1.355 177.448 176.000 0.155 0.000 0.981 55 Q CA 0.838 56.684 55.803 0.072 0.000 0.876 55 Q CB -0.335 28.411 28.738 0.014 0.000 0.921 55 Q HN 0.560 nan 8.270 nan 0.000 0.446 56 N N 1.030 119.795 118.700 0.108 0.000 2.148 56 N HA -0.136 4.605 4.740 0.002 0.000 0.186 56 N C 1.399 176.981 175.510 0.121 0.000 1.031 56 N CA 0.766 53.877 53.050 0.102 0.000 0.848 56 N CB 0.234 38.757 38.487 0.059 0.000 1.005 56 N HN 0.281 nan 8.380 nan 0.000 0.427 57 E N -0.043 120.217 120.200 0.100 0.000 2.118 57 E HA -0.200 4.151 4.350 0.002 0.000 0.195 57 E C 1.697 178.384 176.600 0.145 0.000 0.992 57 E CA 1.008 57.455 56.400 0.078 0.000 0.804 57 E CB -0.238 29.471 29.700 0.014 0.000 0.741 57 E HN 0.360 nan 8.360 nan 0.000 0.458 58 F N 1.231 121.216 119.950 0.058 0.000 2.186 58 F HA -0.148 4.379 4.527 0.001 0.000 0.299 58 F C 2.185 178.142 175.800 0.262 0.000 1.090 58 F CA 1.248 59.335 58.000 0.146 0.000 1.307 58 F CB -0.098 38.960 39.000 0.096 0.000 1.019 58 F HN -0.045 nan 8.300 nan 0.000 0.489 59 A N 0.292 123.317 122.820 0.342 0.000 1.873 59 A HA -0.174 4.147 4.320 0.002 0.000 0.215 59 A C 2.204 179.873 177.584 0.141 0.000 1.186 59 A CA 1.773 53.956 52.037 0.242 0.000 0.616 59 A CB -0.632 18.482 19.000 0.189 0.000 0.823 59 A HN 0.422 nan 8.150 nan 0.000 0.442 60 K N -1.326 119.141 120.400 0.112 0.000 1.991 60 K HA -0.155 4.166 4.320 0.002 0.000 0.212 60 K C 1.751 178.369 176.600 0.030 0.000 1.049 60 K CA 1.675 57.998 56.287 0.061 0.000 0.932 60 K CB -0.471 32.061 32.500 0.053 0.000 0.717 60 K HN 0.436 nan 8.250 nan 0.000 0.441 61 F N 0.934 120.814 119.950 -0.118 0.000 2.111 61 F HA -0.241 4.287 4.527 0.002 0.000 0.300 61 F C 0.758 176.356 175.800 -0.336 0.000 1.088 61 F CA 1.363 59.221 58.000 -0.237 0.000 1.243 61 F CB -0.253 38.562 39.000 -0.308 0.000 0.996 61 F HN -0.062 nan 8.300 nan 0.000 0.483 62 Y N -0.520 119.627 120.300 -0.255 0.000 2.289 62 Y HA 0.458 5.008 4.550 0.001 0.000 0.332 62 Y C 0.993 176.774 175.900 -0.197 0.000 1.324 62 Y CA 0.001 57.919 58.100 -0.303 0.000 1.478 62 Y CB 1.003 39.332 38.460 -0.219 0.000 1.378 62 Y HN 0.064 nan 8.280 nan 0.000 0.558 63 G N 0.023 108.835 108.800 0.019 0.000 2.511 63 G HA2 0.141 4.102 3.960 0.002 0.000 0.230 63 G HA3 0.141 4.102 3.960 0.002 0.000 0.230 63 G C -0.096 174.770 174.900 -0.056 0.000 1.264 63 G CA -0.113 44.981 45.100 -0.009 0.000 0.866 63 G HN 1.530 nan 8.290 nan 0.000 0.523 64 S N -1.119 114.568 115.700 -0.022 0.000 3.706 64 S HA -0.191 4.280 4.470 0.002 0.000 0.363 64 S C 1.021 175.530 174.600 -0.151 0.000 0.999 64 S CA 0.916 59.086 58.200 -0.050 0.000 1.143 64 S CB -2.095 61.083 63.200 -0.036 0.000 0.902 64 S HN 2.591 nan 8.310 nan 0.000 0.476 65 I N -1.412 118.995 120.570 -0.273 0.000 2.813 65 I HA 0.194 4.365 4.170 0.002 0.000 0.126 65 I C -0.266 175.607 176.117 -0.407 0.000 0.891 65 I CA 2.837 63.810 61.300 -0.545 0.000 2.783 65 I CB -1.127 36.382 38.000 -0.818 0.000 0.630 65 I HN 1.756 nan 8.210 nan 0.000 0.351 66 Q N 4.340 123.921 119.800 -0.365 0.000 2.371 66 Q HA 0.768 5.109 4.340 0.002 0.000 0.244 66 Q C -0.214 175.656 176.000 -0.217 0.000 0.882 66 Q CA -0.045 55.616 55.803 -0.237 0.000 0.866 66 Q CB 0.938 29.588 28.738 -0.146 0.000 1.399 66 Q HN 2.339 nan 8.270 nan 0.000 0.432 67 G N 0.000 108.686 108.800 -0.191 0.000 5.446 67 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 67 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 67 G CA 0.000 45.037 45.100 -0.105 0.000 0.502 67 G HN 0.000 nan 8.290 nan 0.000 0.925