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 3i2z_1_B DATA FIRST_RESID 3 DATA SEQUENCE KIKGNVKWFN ESKGFGFITP EDGSKDVFVH FSAIQTNGFK TLAEGQRVEF DATA SEQUENCE EITNGAKGPS AANVTAL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.468 176.600 -0.221 0.000 0.988 3 K CA 0.000 56.198 56.287 -0.148 0.000 0.838 3 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 4 I N -1.523 118.794 120.570 -0.423 0.000 3.002 4 I HA 0.633 4.802 4.170 -0.000 0.000 0.310 4 I C -1.316 174.494 176.117 -0.511 0.000 1.087 4 I CA -1.083 59.949 61.300 -0.447 0.000 1.017 4 I CB 2.321 40.068 38.000 -0.421 0.000 1.226 4 I HN -0.032 nan 8.210 nan 0.000 0.443 5 K N 2.343 122.618 120.400 -0.209 0.000 2.203 5 K HA 0.857 5.177 4.320 -0.000 0.000 0.251 5 K C -0.397 176.315 176.600 0.186 0.000 0.944 5 K CA -0.829 55.458 56.287 0.000 0.000 0.829 5 K CB 2.123 34.632 32.500 0.014 0.000 1.125 5 K HN 1.004 nan 8.250 nan 0.000 0.430 6 G N 1.123 110.116 108.800 0.322 0.000 2.634 6 G HA2 0.339 4.299 3.960 -0.000 0.000 0.309 6 G HA3 0.339 4.299 3.960 -0.000 0.000 0.309 6 G C -1.726 173.284 174.900 0.184 0.000 1.299 6 G CA -0.762 44.518 45.100 0.300 0.000 0.798 6 G HN 0.533 nan 8.290 nan 0.000 0.490 7 N N -1.037 117.741 118.700 0.129 0.000 2.249 7 N HA 0.504 5.244 4.740 -0.000 0.000 0.296 7 N C -0.532 175.019 175.510 0.067 0.000 1.051 7 N CA -0.549 52.550 53.050 0.082 0.000 0.815 7 N CB 2.764 41.294 38.487 0.073 0.000 1.487 7 N HN 0.348 nan 8.380 nan 0.000 0.475 8 V N 2.602 122.542 119.914 0.044 0.000 2.493 8 V HA -0.040 4.080 4.120 -0.000 0.000 0.292 8 V C 1.671 177.839 176.094 0.123 0.000 1.016 8 V CA 0.465 62.804 62.300 0.064 0.000 1.097 8 V CB 0.600 32.434 31.823 0.018 0.000 0.947 8 V HN 0.765 nan 8.190 nan 0.000 0.479 9 K N 4.108 124.623 120.400 0.192 0.000 2.044 9 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 9 K C 0.253 177.050 176.600 0.328 0.000 1.049 9 K CA 0.748 57.171 56.287 0.227 0.000 0.945 9 K CB 0.363 33.005 32.500 0.237 0.000 0.724 9 K HN 0.693 nan 8.250 nan 0.000 0.440 10 W N -0.679 120.710 121.300 0.148 0.000 3.571 10 W HA 0.403 5.063 4.660 -0.000 0.000 0.294 10 W C -2.255 174.382 176.519 0.196 0.000 1.257 10 W CA -0.950 56.479 57.345 0.140 0.000 1.206 10 W CB 1.067 30.608 29.460 0.134 0.000 1.325 10 W HN -0.113 nan 8.180 nan 0.000 0.546 11 F N 6.153 125.860 119.950 -0.404 0.000 2.615 11 F HA 0.378 4.905 4.527 -0.000 0.000 0.312 11 F C -1.279 173.913 175.800 -1.014 0.000 1.119 11 F CA -0.768 56.916 58.000 -0.525 0.000 0.979 11 F CB 1.552 40.394 39.000 -0.263 0.000 1.266 11 F HN 0.335 nan 8.300 nan 0.000 0.444 12 N N 5.070 122.798 118.700 -1.620 0.000 2.476 12 N HA 0.178 4.917 4.740 -0.000 0.000 0.257 12 N C 0.477 175.486 175.510 -0.834 0.000 0.970 12 N CA -0.108 52.269 53.050 -1.122 0.000 0.938 12 N CB 1.304 39.180 38.487 -1.018 0.000 1.144 12 N HN 0.849 nan 8.380 nan 0.000 0.500 13 E N 1.379 121.384 120.200 -0.324 0.000 2.058 13 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 13 E C 1.114 177.616 176.600 -0.164 0.000 0.997 13 E CA 1.237 57.595 56.400 -0.069 0.000 0.801 13 E CB 0.043 29.720 29.700 -0.038 0.000 0.746 13 E HN 0.555 nan 8.360 nan 0.000 0.450 14 S N 0.337 115.927 115.700 -0.182 0.000 2.387 14 S HA -0.086 4.383 4.470 -0.000 0.000 0.226 14 S C 1.782 176.308 174.600 -0.124 0.000 1.026 14 S CA 0.963 59.078 58.200 -0.142 0.000 0.972 14 S CB 0.079 63.221 63.200 -0.098 0.000 0.814 14 S HN 0.090 nan 8.310 nan 0.000 0.477 15 K N -0.192 120.132 120.400 -0.125 0.000 2.305 15 K HA 0.176 4.496 4.320 -0.000 0.000 0.199 15 K C 1.165 177.842 176.600 0.128 0.000 1.047 15 K CA 0.578 56.893 56.287 0.046 0.000 0.976 15 K CB -0.076 32.505 32.500 0.135 0.000 0.765 15 K HN 0.485 nan 8.250 nan 0.000 0.474 16 G N 1.749 110.475 108.800 -0.122 0.000 2.142 16 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.225 16 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.225 16 G C -0.205 174.725 174.900 0.051 0.000 1.015 16 G CA 0.261 45.363 45.100 0.004 0.000 0.716 16 G HN 0.344 nan 8.290 nan 0.000 0.508 17 F N -1.910 117.750 119.950 -0.483 0.000 2.686 17 F HA 0.894 5.421 4.527 -0.001 0.000 0.311 17 F C 0.290 175.656 175.800 -0.723 0.000 1.128 17 F CA -0.541 57.167 58.000 -0.486 0.000 0.946 17 F CB 1.062 40.016 39.000 -0.077 0.000 1.336 17 F HN 0.808 nan 8.300 nan 0.000 0.457 18 G N 0.281 108.909 108.800 -0.288 0.000 2.578 18 G HA2 0.614 4.574 3.960 -0.000 0.000 0.302 18 G HA3 0.614 4.574 3.960 -0.000 0.000 0.302 18 G C -2.485 172.303 174.900 -0.186 0.000 1.243 18 G CA -0.916 44.268 45.100 0.141 0.000 0.843 18 G HN 0.630 nan 8.290 nan 0.000 0.486 19 F N -0.446 119.689 119.950 0.309 0.000 2.588 19 F HA 0.726 5.253 4.527 0.000 0.000 0.310 19 F C -0.059 175.797 175.800 0.094 0.000 1.082 19 F CA -0.642 57.456 58.000 0.164 0.000 0.929 19 F CB 2.508 41.599 39.000 0.151 0.000 1.254 19 F HN 0.214 nan 8.300 nan 0.000 0.455 20 I N 1.440 122.089 120.570 0.132 0.000 2.433 20 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 20 I C -0.584 175.583 176.117 0.082 0.000 1.001 20 I CA -0.540 60.759 61.300 -0.002 0.000 1.119 20 I CB 2.213 39.992 38.000 -0.369 0.000 1.289 20 I HN 0.488 nan 8.210 nan 0.000 0.438 21 T N 7.214 121.835 114.554 0.111 0.000 2.727 21 T HA 0.289 4.639 4.350 -0.000 0.000 0.298 21 T C -2.427 172.374 174.700 0.168 0.000 0.942 21 T CA -1.194 60.986 62.100 0.132 0.000 0.997 21 T CB 0.654 69.587 68.868 0.110 0.000 0.917 21 T HN 0.228 nan 8.240 nan 0.000 0.487 22 P HA 0.165 nan 4.420 nan 0.000 0.271 22 P C 0.847 178.239 177.300 0.152 0.000 1.218 22 P CA -0.272 62.981 63.100 0.255 0.000 0.780 22 P CB 0.740 32.586 31.700 0.243 0.000 0.901 23 E N 1.512 121.790 120.200 0.131 0.000 2.209 23 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 23 E C 1.024 177.662 176.600 0.062 0.000 0.993 23 E CA 1.324 57.773 56.400 0.083 0.000 0.819 23 E CB -0.136 29.601 29.700 0.062 0.000 0.745 23 E HN 0.620 nan 8.360 nan 0.000 0.477 24 D N -0.811 119.625 120.400 0.061 0.000 2.363 24 D HA -0.033 4.606 4.640 -0.000 0.000 0.226 24 D C 1.262 177.591 176.300 0.048 0.000 1.020 24 D CA 0.884 54.910 54.000 0.044 0.000 0.892 24 D CB 0.043 40.864 40.800 0.034 0.000 0.900 24 D HN 0.212 nan 8.370 nan 0.000 0.531 25 G N 0.141 108.978 108.800 0.061 0.000 2.159 25 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.256 25 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.256 25 G C 0.489 175.423 174.900 0.057 0.000 0.977 25 G CA 0.636 45.769 45.100 0.055 0.000 0.652 25 G HN 0.820 nan 8.290 nan 0.000 0.531 26 S N -0.472 115.268 115.700 0.068 0.000 2.641 26 S HA 0.604 5.074 4.470 -0.000 0.000 0.261 26 S C 0.555 175.204 174.600 0.083 0.000 1.257 26 S CA -0.042 58.200 58.200 0.069 0.000 0.983 26 S CB 1.080 64.324 63.200 0.073 0.000 0.990 26 S HN 0.477 nan 8.310 nan 0.000 0.572 27 K N 0.738 121.187 120.400 0.082 0.000 2.319 27 K HA 0.145 4.465 4.320 -0.000 0.000 0.265 27 K C -0.504 176.169 176.600 0.122 0.000 1.000 27 K CA -0.301 56.036 56.287 0.083 0.000 0.943 27 K CB 0.080 32.623 32.500 0.071 0.000 0.950 27 K HN 0.537 nan 8.250 nan 0.000 0.485 28 D N 1.460 121.932 120.400 0.120 0.000 2.443 28 D HA 0.059 4.699 4.640 -0.000 0.000 0.239 28 D C -0.348 176.121 176.300 0.282 0.000 1.136 28 D CA -0.021 54.092 54.000 0.188 0.000 0.879 28 D CB 0.855 41.745 40.800 0.151 0.000 1.195 28 D HN 0.219 nan 8.370 nan 0.000 0.443 29 V N -0.167 119.918 119.914 0.284 0.000 2.555 29 V HA 0.495 4.614 4.120 -0.000 0.000 0.302 29 V C -0.175 176.034 176.094 0.191 0.000 1.038 29 V CA -1.240 61.212 62.300 0.253 0.000 0.887 29 V CB 1.344 33.267 31.823 0.165 0.000 0.991 29 V HN 0.355 nan 8.190 nan 0.000 0.434 30 F N 4.131 124.056 119.950 -0.041 0.000 2.553 30 F HA 0.565 5.092 4.527 -0.001 0.000 0.356 30 F C 0.072 175.736 175.800 -0.226 0.000 1.142 30 F CA 0.420 58.161 58.000 -0.432 0.000 1.322 30 F CB 1.168 40.000 39.000 -0.280 0.000 1.126 30 F HN 0.656 nan 8.300 nan 0.000 0.599 31 V N 6.748 126.014 119.914 -1.080 0.000 2.623 31 V HA 0.284 4.404 4.120 -0.000 0.000 0.304 31 V C -1.247 174.384 176.094 -0.771 0.000 1.054 31 V CA -0.524 61.387 62.300 -0.649 0.000 0.882 31 V CB 1.335 32.986 31.823 -0.287 0.000 1.002 31 V HN 0.909 nan 8.190 nan 0.000 0.424 32 H N 5.558 124.332 119.070 -0.492 0.000 2.481 32 H HA 0.260 4.815 4.556 -0.000 0.000 0.339 32 H C 0.867 176.199 175.328 0.006 0.000 1.131 32 H CA 0.306 56.255 56.048 -0.165 0.000 1.301 32 H CB 1.711 31.465 29.762 -0.013 0.000 1.476 32 H HN 0.828 nan 8.280 nan 0.000 0.529 33 F N 2.179 121.855 119.950 -0.456 0.000 2.250 33 F HA -0.172 4.355 4.527 -0.001 0.000 0.301 33 F C 2.112 177.876 175.800 -0.060 0.000 1.077 33 F CA 0.914 58.837 58.000 -0.128 0.000 1.348 33 F CB -0.655 38.302 39.000 -0.072 0.000 1.040 33 F HN 0.343 nan 8.300 nan 0.000 0.509 34 S N 0.510 115.768 115.700 -0.738 0.000 2.481 34 S HA 0.126 4.596 4.470 -0.000 0.000 0.231 34 S C 1.974 176.519 174.600 -0.090 0.000 0.996 34 S CA 0.353 58.322 58.200 -0.385 0.000 0.942 34 S CB -0.781 62.266 63.200 -0.255 0.000 0.768 34 S HN 0.535 nan 8.310 nan 0.000 0.520 35 A N 1.214 124.014 122.820 -0.034 0.000 2.119 35 A HA 0.387 4.706 4.320 -0.000 0.000 0.216 35 A C 0.938 178.525 177.584 0.005 0.000 1.152 35 A CA 0.019 52.058 52.037 0.004 0.000 0.708 35 A CB -0.517 18.494 19.000 0.018 0.000 0.805 35 A HN 0.608 nan 8.150 nan 0.000 0.460 36 I N 1.856 122.427 120.570 0.002 0.000 2.436 36 I HA 0.036 4.206 4.170 -0.000 0.000 0.289 36 I C -0.324 175.800 176.117 0.011 0.000 1.083 36 I CA -0.277 61.021 61.300 -0.003 0.000 1.372 36 I CB 0.748 38.737 38.000 -0.019 0.000 1.408 36 I HN 0.233 nan 8.210 nan 0.000 0.516 37 Q N 6.781 126.586 119.800 0.008 0.000 2.361 37 Q HA 0.335 4.675 4.340 -0.000 0.000 0.250 37 Q C -0.135 175.868 176.000 0.006 0.000 1.023 37 Q CA -0.164 55.646 55.803 0.012 0.000 0.915 37 Q CB 0.842 29.589 28.738 0.015 0.000 1.238 37 Q HN 0.796 nan 8.270 nan 0.000 0.451 38 T N -1.177 113.382 114.554 0.009 0.000 2.957 38 T HA 0.382 4.731 4.350 -0.000 0.000 0.336 38 T C -0.296 174.403 174.700 -0.001 0.000 1.462 38 T CA -1.005 61.097 62.100 0.004 0.000 1.073 38 T CB 0.722 69.594 68.868 0.006 0.000 1.319 38 T HN 0.553 nan 8.240 nan 0.000 0.485 39 N N 0.958 119.650 118.700 -0.013 0.000 2.746 39 N HA 0.079 4.819 4.740 -0.000 0.000 0.250 39 N C 0.633 176.130 175.510 -0.021 0.000 1.055 39 N CA 2.407 55.448 53.050 -0.016 0.000 0.699 39 N CB -1.212 37.271 38.487 -0.006 0.000 0.919 39 N HN 1.748 nan 8.380 nan 0.000 0.548 40 G N -1.059 107.705 108.800 -0.061 0.000 2.464 40 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 40 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 40 G C -0.491 174.318 174.900 -0.152 0.000 1.186 40 G CA -0.428 44.593 45.100 -0.132 0.000 1.010 40 G HN 0.242 nan 8.290 nan 0.000 0.585 41 F N 2.348 122.279 119.950 -0.032 0.000 2.543 41 F HA 0.368 4.895 4.527 -0.000 0.000 0.375 41 F C 1.485 177.258 175.800 -0.044 0.000 1.075 41 F CA 0.266 58.241 58.000 -0.042 0.000 1.225 41 F CB 0.918 39.882 39.000 -0.059 0.000 1.099 41 F HN 0.061 nan 8.300 nan 0.000 0.561 42 K N 3.137 123.626 120.400 0.149 0.000 2.307 42 K HA 0.162 4.482 4.320 -0.000 0.000 0.240 42 K C 0.073 176.718 176.600 0.075 0.000 1.214 42 K CA 0.005 56.369 56.287 0.128 0.000 1.149 42 K CB 0.270 32.930 32.500 0.266 0.000 1.668 42 K HN 0.655 nan 8.250 nan 0.000 0.314 43 T N 0.580 115.084 114.554 -0.084 0.000 2.841 43 T HA 0.717 5.067 4.350 -0.000 0.000 0.296 43 T C -1.416 172.892 174.700 -0.655 0.000 1.166 43 T CA -0.643 61.228 62.100 -0.381 0.000 1.007 43 T CB 1.141 69.917 68.868 -0.154 0.000 1.253 43 T HN 0.270 nan 8.240 nan 0.000 0.511 44 L N 1.626 122.180 121.223 -1.116 0.000 2.422 44 L HA 0.803 5.142 4.340 -0.000 0.000 0.264 44 L C -0.276 176.337 176.870 -0.429 0.000 0.984 44 L CA -1.298 53.116 54.840 -0.711 0.000 0.819 44 L CB 2.090 43.671 42.059 -0.797 0.000 1.330 44 L HN 0.799 nan 8.230 nan 0.000 0.410 45 A N 1.308 123.992 122.820 -0.228 0.000 2.310 45 A HA 0.487 4.806 4.320 -0.000 0.000 0.299 45 A C -0.154 177.387 177.584 -0.072 0.000 1.147 45 A CA -0.524 51.435 52.037 -0.130 0.000 0.818 45 A CB 0.423 19.362 19.000 -0.101 0.000 1.096 45 A HN 0.780 nan 8.150 nan 0.000 0.495 46 E N 1.310 121.489 120.200 -0.036 0.000 2.558 46 E HA 0.322 4.672 4.350 -0.000 0.000 0.255 46 E C 0.872 177.478 176.600 0.010 0.000 0.968 46 E CA 0.304 56.712 56.400 0.013 0.000 0.939 46 E CB 0.005 29.716 29.700 0.019 0.000 0.921 46 E HN 1.654 nan 8.360 nan 0.000 0.477 47 G N 2.634 111.452 108.800 0.030 0.000 2.234 47 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.235 47 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.235 47 G C 0.242 175.151 174.900 0.015 0.000 0.997 47 G CA 0.205 45.320 45.100 0.025 0.000 0.623 47 G HN 0.700 nan 8.290 nan 0.000 0.514 48 Q N 1.034 120.832 119.800 -0.003 0.000 2.300 48 Q HA 0.355 4.695 4.340 -0.000 0.000 0.280 48 Q C 0.634 176.641 176.000 0.011 0.000 1.033 48 Q CA -0.234 55.562 55.803 -0.012 0.000 0.903 48 Q CB 0.293 29.003 28.738 -0.047 0.000 1.195 48 Q HN 0.468 nan 8.270 nan 0.000 0.386 49 R N 2.566 123.079 120.500 0.021 0.000 2.442 49 R HA 0.254 4.594 4.340 -0.000 0.000 0.291 49 R C -0.624 175.708 176.300 0.053 0.000 1.069 49 R CA -0.145 55.982 56.100 0.045 0.000 1.022 49 R CB 0.512 30.835 30.300 0.039 0.000 0.976 49 R HN 0.533 nan 8.270 nan 0.000 0.443 50 V N -0.165 119.809 119.914 0.101 0.000 3.130 50 V HA 0.597 4.716 4.120 -0.000 0.000 0.310 50 V C -0.936 175.294 176.094 0.228 0.000 1.158 50 V CA -1.014 61.366 62.300 0.133 0.000 1.029 50 V CB 1.987 33.874 31.823 0.107 0.000 1.057 50 V HN 0.824 nan 8.190 nan 0.000 0.436 51 E N 1.224 121.549 120.200 0.208 0.000 2.238 51 E HA 0.803 5.153 4.350 -0.000 0.000 0.267 51 E C -1.615 175.144 176.600 0.264 0.000 0.887 51 E CA -0.660 55.832 56.400 0.154 0.000 0.769 51 E CB 2.230 31.956 29.700 0.044 0.000 1.187 51 E HN 0.836 nan 8.360 nan 0.000 0.416 52 F N -0.149 119.810 119.950 0.015 0.000 2.773 52 F HA 0.545 5.072 4.527 -0.000 0.000 0.314 52 F C -1.313 174.500 175.800 0.021 0.000 1.160 52 F CA -1.090 56.920 58.000 0.017 0.000 0.920 52 F CB 0.880 39.892 39.000 0.021 0.000 1.323 52 F HN 0.299 nan 8.300 nan 0.000 0.457 53 E N 1.084 121.360 120.200 0.126 0.000 2.221 53 E HA 0.623 4.973 4.350 -0.000 0.000 0.268 53 E C -1.194 175.525 176.600 0.198 0.000 0.933 53 E CA -0.932 55.491 56.400 0.039 0.000 0.809 53 E CB 2.908 32.630 29.700 0.038 0.000 1.190 53 E HN 0.543 nan 8.360 nan 0.000 0.406 54 I N 2.203 122.854 120.570 0.134 0.000 2.342 54 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 54 I C 0.113 176.300 176.117 0.116 0.000 1.010 54 I CA -0.070 61.339 61.300 0.182 0.000 1.308 54 I CB 0.929 39.028 38.000 0.166 0.000 1.400 54 I HN 0.524 nan 8.210 nan 0.000 0.488 55 T N 1.955 116.581 114.554 0.120 0.000 2.912 55 T HA 0.411 4.761 4.350 -0.000 0.000 0.288 55 T C -0.298 174.448 174.700 0.076 0.000 1.030 55 T CA -1.130 61.019 62.100 0.082 0.000 1.020 55 T CB 1.358 70.270 68.868 0.073 0.000 1.056 55 T HN 0.326 nan 8.240 nan 0.000 0.480 56 N N 1.511 120.241 118.700 0.050 0.000 2.439 56 N HA 0.397 5.136 4.740 -0.000 0.000 0.243 56 N C 0.353 175.876 175.510 0.021 0.000 1.088 56 N CA -0.171 52.901 53.050 0.036 0.000 0.940 56 N CB 1.179 39.680 38.487 0.023 0.000 1.180 56 N HN 0.921 nan 8.380 nan 0.000 0.505 57 G N 0.097 108.909 108.800 0.020 0.000 2.938 57 G HA2 0.502 4.462 3.960 -0.000 0.000 0.258 57 G HA3 0.502 4.462 3.960 -0.000 0.000 0.258 57 G C 0.781 175.646 174.900 -0.057 0.000 1.356 57 G CA -0.272 44.822 45.100 -0.009 0.000 1.052 57 G HN 0.398 nan 8.290 nan 0.000 0.550 58 A N -0.702 122.059 122.820 -0.098 0.000 2.024 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.220 58 A C 1.851 179.320 177.584 -0.191 0.000 1.164 58 A CA 1.443 53.398 52.037 -0.136 0.000 0.643 58 A CB -0.226 18.678 19.000 -0.160 0.000 0.806 58 A HN 0.437 nan 8.150 nan 0.000 0.451 59 K N -0.670 119.566 120.400 -0.273 0.000 2.437 59 K HA 0.358 4.678 4.320 -0.000 0.000 0.205 59 K C 0.818 177.326 176.600 -0.154 0.000 1.026 59 K CA 0.439 56.514 56.287 -0.353 0.000 1.153 59 K CB -0.012 31.967 32.500 -0.869 0.000 0.863 59 K HN 0.621 nan 8.250 nan 0.000 0.502 60 G N 2.384 111.139 108.800 -0.074 0.000 2.568 60 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.222 60 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.222 60 G C -2.836 172.092 174.900 0.046 0.000 1.321 60 G CA -1.179 43.919 45.100 -0.004 0.000 0.893 60 G HN -0.005 nan 8.290 nan 0.000 0.569 61 P HA 0.405 nan 4.420 nan 0.000 0.262 61 P C -0.308 177.090 177.300 0.164 0.000 1.199 61 P CA 0.667 63.836 63.100 0.116 0.000 0.763 61 P CB 0.941 32.712 31.700 0.119 0.000 0.790 62 S N 1.472 117.273 115.700 0.169 0.000 2.627 62 S HA 0.774 5.244 4.470 -0.000 0.000 0.283 62 S C -0.760 173.939 174.600 0.166 0.000 1.127 62 S CA -0.680 57.640 58.200 0.200 0.000 0.863 62 S CB 1.958 65.317 63.200 0.265 0.000 1.121 62 S HN 0.418 nan 8.310 nan 0.000 0.479 63 A N 0.819 123.692 122.820 0.088 0.000 2.290 63 A HA 0.832 5.152 4.320 -0.000 0.000 0.310 63 A C -0.101 177.550 177.584 0.112 0.000 1.202 63 A CA -0.478 51.620 52.037 0.102 0.000 0.837 63 A CB 0.276 19.142 19.000 -0.223 0.000 1.139 63 A HN 1.056 nan 8.150 nan 0.000 0.509 64 A N 2.344 125.270 122.820 0.177 0.000 2.380 64 A HA 0.693 5.012 4.320 -0.000 0.000 0.315 64 A C 0.376 178.039 177.584 0.132 0.000 1.101 64 A CA -0.510 51.598 52.037 0.119 0.000 0.771 64 A CB 0.432 19.489 19.000 0.095 0.000 1.287 64 A HN 1.653 nan 8.150 nan 0.000 0.436 65 N N -0.095 118.656 118.700 0.084 0.000 2.714 65 N HA -0.136 4.604 4.740 -0.000 0.000 0.253 65 N C -0.661 174.908 175.510 0.098 0.000 1.024 65 N CA 0.930 54.023 53.050 0.072 0.000 0.726 65 N CB -1.203 37.320 38.487 0.060 0.000 0.908 65 N HN 0.593 nan 8.380 nan 0.000 0.542 66 V N 1.312 121.280 119.914 0.089 0.000 2.455 66 V HA 0.382 4.502 4.120 -0.000 0.000 0.273 66 V C 1.042 177.172 176.094 0.060 0.000 1.045 66 V CA 0.305 62.666 62.300 0.101 0.000 0.976 66 V CB 1.036 32.879 31.823 0.032 0.000 0.993 66 V HN 0.533 nan 8.190 nan 0.000 0.475 67 T N 2.523 117.122 114.554 0.076 0.000 2.887 67 T HA 0.807 5.157 4.350 -0.000 0.000 0.288 67 T C -0.131 174.593 174.700 0.040 0.000 1.021 67 T CA -0.470 61.656 62.100 0.044 0.000 1.000 67 T CB 1.856 70.747 68.868 0.038 0.000 1.034 67 T HN 0.911 nan 8.240 nan 0.000 0.467 68 A N 3.026 125.856 122.820 0.017 0.000 2.425 68 A HA 0.629 4.949 4.320 -0.000 0.000 0.249 68 A C 0.141 177.736 177.584 0.020 0.000 1.084 68 A CA -0.600 51.444 52.037 0.011 0.000 0.781 68 A CB -0.181 18.816 19.000 -0.004 0.000 1.019 68 A HN 0.898 nan 8.150 nan 0.000 0.490 69 L N 0.000 121.237 121.223 0.023 0.000 2.949 69 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 69 L CA 0.000 54.853 54.840 0.022 0.000 0.813 69 L CB 0.000 42.078 42.059 0.032 0.000 0.961 69 L HN 0.000 nan 8.230 nan 0.000 0.502