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 1s0y_1_A DATA FIRST_RESID 2 DATA SEQUENCE PMISCDMRYG RTDEQKRALS AGLLRVISEA TGEPRENIFF VIREGSGINF DATA SEQUENCE VEHGEHLPDY VP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.378 177.300 0.131 0.000 1.155 2 P CA 0.000 63.145 63.100 0.076 0.000 0.800 2 P CB 0.000 31.729 31.700 0.048 0.000 0.726 3 M N 1.278 120.965 119.600 0.145 0.000 2.294 3 M HA 0.561 5.041 4.480 0.000 0.000 0.335 3 M C -0.261 176.133 176.300 0.156 0.000 1.079 3 M CA -0.112 55.327 55.300 0.232 0.000 0.982 3 M CB 1.704 34.472 32.600 0.280 0.000 1.651 3 M HN 0.216 nan 8.290 nan 0.000 0.437 4 I N 1.467 122.126 120.570 0.149 0.000 2.545 4 I HA 0.677 4.847 4.170 0.000 0.000 0.292 4 I C -0.577 175.674 176.117 0.223 0.000 1.040 4 I CA -0.648 60.747 61.300 0.159 0.000 1.068 4 I CB 2.309 40.373 38.000 0.107 0.000 1.251 4 I HN 0.773 nan 8.210 nan 0.000 0.424 5 S N 3.813 119.617 115.700 0.173 0.000 2.536 5 S HA 0.621 5.091 4.470 0.000 0.000 0.287 5 S C -1.005 173.684 174.600 0.147 0.000 1.101 5 S CA -0.745 57.502 58.200 0.078 0.000 0.950 5 S CB 1.945 65.159 63.200 0.024 0.000 1.056 5 S HN 0.776 nan 8.310 nan 0.000 0.481 6 C N 2.457 121.808 119.300 0.085 0.000 2.407 6 C HA 0.543 5.003 4.460 0.000 0.000 0.328 6 C C -0.947 174.058 174.990 0.025 0.000 1.137 6 C CA -0.479 58.610 59.018 0.119 0.000 1.390 6 C CB -1.012 26.894 27.740 0.277 0.000 1.989 6 C HN 1.013 nan 8.230 nan 0.000 0.432 7 D N 6.704 127.143 120.400 0.065 0.000 2.393 7 D HA 0.477 5.117 4.640 0.000 0.000 0.232 7 D C 0.262 176.742 176.300 0.301 0.000 1.192 7 D CA 0.588 54.668 54.000 0.132 0.000 0.882 7 D CB 0.621 41.470 40.800 0.082 0.000 1.038 7 D HN 0.797 nan 8.370 nan 0.000 0.499 8 M N -0.068 119.610 119.600 0.129 0.000 2.631 8 M HA 0.552 5.032 4.480 0.000 0.000 0.288 8 M C -0.758 175.193 176.300 -0.580 0.000 1.260 8 M CA -1.115 54.038 55.300 -0.244 0.000 0.842 8 M CB 2.088 34.538 32.600 -0.250 0.000 1.743 8 M HN -0.108 nan 8.290 nan 0.000 0.461 9 R N 0.944 120.807 120.500 -1.061 0.000 2.734 9 R HA 0.221 4.561 4.340 0.000 0.000 0.266 9 R C -0.952 175.170 176.300 -0.295 0.000 1.044 9 R CA 0.037 55.732 56.100 -0.676 0.000 1.128 9 R CB 0.163 30.151 30.300 -0.520 0.000 1.010 9 R HN 0.563 nan 8.270 nan 0.000 0.461 10 Y N -0.335 119.900 120.300 -0.108 0.000 2.394 10 Y HA 0.042 4.593 4.550 0.001 0.000 0.351 10 Y C 1.863 177.793 175.900 0.051 0.000 1.272 10 Y CA 1.939 60.023 58.100 -0.026 0.000 1.508 10 Y CB 0.722 39.198 38.460 0.026 0.000 1.369 10 Y HN 0.884 nan 8.280 nan 0.000 0.639 11 G N 0.400 109.390 108.800 0.316 0.000 2.339 11 G HA2 -0.240 3.720 3.960 0.000 0.000 0.209 11 G HA3 -0.240 3.720 3.960 0.000 0.000 0.209 11 G C 0.120 175.215 174.900 0.325 0.000 1.015 11 G CA -0.473 44.862 45.100 0.391 0.000 0.635 11 G HN 0.485 nan 8.290 nan 0.000 0.499 12 R N 2.460 122.992 120.500 0.054 0.000 2.570 12 R HA 0.487 4.827 4.340 0.000 0.000 0.277 12 R C 1.379 177.714 176.300 0.058 0.000 1.039 12 R CA 0.918 57.014 56.100 -0.006 0.000 1.065 12 R CB 0.347 30.536 30.300 -0.185 0.000 0.964 12 R HN 0.573 nan 8.270 nan 0.000 0.428 13 T N -0.715 113.885 114.554 0.076 0.000 2.828 13 T HA 0.072 4.422 4.350 0.000 0.000 0.290 13 T C 0.686 175.406 174.700 0.034 0.000 1.019 13 T CA -0.748 61.388 62.100 0.059 0.000 1.031 13 T CB 0.756 69.659 68.868 0.058 0.000 1.001 13 T HN 0.447 nan 8.240 nan 0.000 0.531 14 D N 1.089 121.508 120.400 0.031 0.000 2.123 14 D HA -0.028 4.612 4.640 0.000 0.000 0.196 14 D C 2.553 178.866 176.300 0.022 0.000 0.992 14 D CA 1.969 55.983 54.000 0.023 0.000 0.833 14 D CB -0.756 40.058 40.800 0.023 0.000 0.954 14 D HN 0.914 nan 8.370 nan 0.000 0.455 15 E N 1.082 121.296 120.200 0.024 0.000 2.038 15 E HA -0.258 4.092 4.350 0.000 0.000 0.195 15 E C 1.986 178.597 176.600 0.019 0.000 1.000 15 E CA 1.655 58.067 56.400 0.021 0.000 0.803 15 E CB -1.096 28.617 29.700 0.021 0.000 0.750 15 E HN 0.465 nan 8.360 nan 0.000 0.448 16 Q N -0.352 119.460 119.800 0.021 0.000 2.181 16 Q HA -0.135 4.205 4.340 0.000 0.000 0.205 16 Q C 2.435 178.441 176.000 0.010 0.000 0.980 16 Q CA 1.714 57.525 55.803 0.013 0.000 0.862 16 Q CB -0.102 28.643 28.738 0.011 0.000 0.905 16 Q HN 0.503 nan 8.270 nan 0.000 0.429 17 K N 0.372 120.782 120.400 0.018 0.000 2.155 17 K HA -0.082 4.238 4.320 0.000 0.000 0.203 17 K C 1.996 178.635 176.600 0.064 0.000 1.052 17 K CA 0.999 57.311 56.287 0.041 0.000 0.948 17 K CB 0.052 32.566 32.500 0.024 0.000 0.728 17 K HN 0.231 nan 8.250 nan 0.000 0.448 18 R N 0.270 120.793 120.500 0.039 0.000 2.193 18 R HA 0.148 4.488 4.340 0.000 0.000 0.213 18 R C 2.148 178.456 176.300 0.012 0.000 1.055 18 R CA 0.906 57.026 56.100 0.034 0.000 0.995 18 R CB -0.238 30.076 30.300 0.024 0.000 0.893 18 R HN 0.015 nan 8.270 nan 0.000 0.459 19 A N 2.075 124.898 122.820 0.005 0.000 1.897 19 A HA -0.060 4.260 4.320 0.000 0.000 0.215 19 A C 2.132 179.698 177.584 -0.031 0.000 1.181 19 A CA 0.690 52.720 52.037 -0.011 0.000 0.620 19 A CB -0.327 18.669 19.000 -0.006 0.000 0.821 19 A HN 0.248 nan 8.150 nan 0.000 0.443 20 L N 1.005 122.215 121.223 -0.021 0.000 1.994 20 L HA -0.170 4.170 4.340 0.000 0.000 0.208 20 L C 2.789 179.570 176.870 -0.147 0.000 1.071 20 L CA 2.990 57.798 54.840 -0.054 0.000 0.745 20 L CB -0.754 41.313 42.059 0.013 0.000 0.892 20 L HN 0.494 nan 8.230 nan 0.000 0.431 21 S N -0.386 115.264 115.700 -0.083 0.000 2.368 21 S HA -0.148 4.322 4.470 0.000 0.000 0.225 21 S C 2.151 176.652 174.600 -0.165 0.000 1.030 21 S CA 0.931 59.017 58.200 -0.190 0.000 0.999 21 S CB -1.226 62.030 63.200 0.094 0.000 0.844 21 S HN 0.538 nan 8.310 nan 0.000 0.459 22 A N 1.986 124.757 122.820 -0.081 0.000 1.908 22 A HA 0.157 4.477 4.320 0.000 0.000 0.218 22 A C 2.376 179.906 177.584 -0.090 0.000 1.181 22 A CA 1.742 53.740 52.037 -0.065 0.000 0.627 22 A CB -1.692 17.286 19.000 -0.036 0.000 0.818 22 A HN 0.662 nan 8.150 nan 0.000 0.445 23 G N -0.853 107.884 108.800 -0.106 0.000 2.396 23 G HA2 0.036 3.996 3.960 0.000 0.000 0.214 23 G HA3 0.036 3.996 3.960 0.000 0.000 0.214 23 G C 1.381 176.192 174.900 -0.148 0.000 1.166 23 G CA 0.891 45.927 45.100 -0.106 0.000 0.793 23 G HN 0.323 nan 8.290 nan 0.000 0.533 24 L N 0.086 121.166 121.223 -0.238 0.000 2.046 24 L HA 0.076 4.416 4.340 0.000 0.000 0.208 24 L C 2.756 179.476 176.870 -0.250 0.000 1.077 24 L CA 1.094 55.749 54.840 -0.308 0.000 0.747 24 L CB -0.758 40.944 42.059 -0.595 0.000 0.896 24 L HN 0.099 nan 8.230 nan 0.000 0.432 25 L N -1.068 120.012 121.223 -0.237 0.000 2.093 25 L HA -0.150 4.190 4.340 0.000 0.000 0.208 25 L C 2.678 179.493 176.870 -0.092 0.000 1.085 25 L CA 1.387 56.139 54.840 -0.145 0.000 0.755 25 L CB -0.730 41.265 42.059 -0.106 0.000 0.904 25 L HN 0.228 nan 8.230 nan 0.000 0.435 26 R N -0.040 120.408 120.500 -0.087 0.000 2.070 26 R HA -0.160 4.180 4.340 0.000 0.000 0.232 26 R C 2.298 178.565 176.300 -0.055 0.000 1.138 26 R CA 2.192 58.256 56.100 -0.059 0.000 0.936 26 R CB -0.371 29.897 30.300 -0.053 0.000 0.839 26 R HN 0.343 nan 8.270 nan 0.000 0.429 27 V N -0.727 119.147 119.914 -0.066 0.000 2.490 27 V HA -0.179 3.941 4.120 0.000 0.000 0.250 27 V C 2.294 178.358 176.094 -0.050 0.000 1.061 27 V CA 1.380 63.647 62.300 -0.055 0.000 1.064 27 V CB -0.616 31.171 31.823 -0.060 0.000 0.670 27 V HN 0.221 nan 8.190 nan 0.000 0.461 28 I N 1.004 121.537 120.570 -0.062 0.000 2.286 28 I HA -0.124 4.046 4.170 0.000 0.000 0.245 28 I C 2.828 178.927 176.117 -0.031 0.000 1.104 28 I CA 2.106 63.378 61.300 -0.048 0.000 1.397 28 I CB -0.951 37.012 38.000 -0.060 0.000 1.072 28 I HN 0.540 nan 8.210 nan 0.000 0.417 29 S N 0.198 115.879 115.700 -0.032 0.000 2.423 29 S HA -0.208 4.263 4.470 0.000 0.000 0.231 29 S C 1.951 176.540 174.600 -0.017 0.000 1.014 29 S CA 1.414 59.602 58.200 -0.019 0.000 0.965 29 S CB -0.119 63.069 63.200 -0.019 0.000 0.785 29 S HN 0.486 nan 8.310 nan 0.000 0.495 30 E N 0.134 120.321 120.200 -0.022 0.000 2.107 30 E HA -0.005 4.345 4.350 0.000 0.000 0.191 30 E C 1.861 178.452 176.600 -0.015 0.000 0.982 30 E CA 0.964 57.353 56.400 -0.019 0.000 0.809 30 E CB -0.301 29.386 29.700 -0.023 0.000 0.756 30 E HN 0.617 nan 8.360 nan 0.000 0.459 31 A N -0.321 122.489 122.820 -0.017 0.000 2.132 31 A HA 0.046 4.366 4.320 0.000 0.000 0.213 31 A C 1.989 179.568 177.584 -0.009 0.000 1.154 31 A CA 0.948 52.977 52.037 -0.013 0.000 0.753 31 A CB 0.089 19.079 19.000 -0.016 0.000 0.826 31 A HN 0.234 nan 8.150 nan 0.000 0.469 32 T N -1.471 113.078 114.554 -0.009 0.000 3.015 32 T HA 0.345 4.695 4.350 0.000 0.000 0.250 32 T C 1.428 176.126 174.700 -0.002 0.000 1.057 32 T CA 0.822 62.920 62.100 -0.004 0.000 1.066 32 T CB 0.232 69.099 68.868 -0.001 0.000 0.959 32 T HN 1.255 nan 8.240 nan 0.000 0.488 33 G N 2.113 110.911 108.800 -0.004 0.000 2.168 33 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 33 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 33 G C -0.069 174.831 174.900 0.000 0.000 0.997 33 G CA 0.371 45.469 45.100 -0.003 0.000 0.708 33 G HN 0.510 nan 8.290 nan 0.000 0.520 34 E N 1.266 121.467 120.200 0.001 0.000 2.249 34 E HA 0.527 4.878 4.350 0.000 0.000 0.280 34 E C -1.502 175.101 176.600 0.006 0.000 1.016 34 E CA -2.016 54.388 56.400 0.006 0.000 0.830 34 E CB 1.339 31.045 29.700 0.010 0.000 1.081 34 E HN 0.209 nan 8.360 nan 0.000 0.395 35 P HA 0.001 nan 4.420 nan 0.000 0.270 35 P C 0.202 177.510 177.300 0.013 0.000 1.223 35 P CA 0.067 63.172 63.100 0.009 0.000 0.785 35 P CB 0.778 32.485 31.700 0.011 0.000 0.923 36 R N 1.545 122.051 120.500 0.010 0.000 2.081 36 R HA -0.148 4.192 4.340 0.000 0.000 0.235 36 R C 2.390 178.708 176.300 0.030 0.000 1.131 36 R CA 2.597 58.705 56.100 0.013 0.000 0.960 36 R CB -2.287 28.016 30.300 0.006 0.000 0.856 36 R HN 0.701 nan 8.270 nan 0.000 0.436 37 E N -0.073 120.145 120.200 0.030 0.000 2.401 37 E HA -0.081 4.270 4.350 0.000 0.000 0.199 37 E C 1.555 178.185 176.600 0.050 0.000 1.023 37 E CA 1.249 57.672 56.400 0.040 0.000 0.859 37 E CB -1.417 28.301 29.700 0.030 0.000 0.780 37 E HN 0.960 nan 8.360 nan 0.000 0.523 38 N N 0.056 118.783 118.700 0.045 0.000 2.273 38 N HA 0.478 5.219 4.740 0.000 0.000 0.231 38 N C 0.232 175.785 175.510 0.071 0.000 1.134 38 N CA 0.067 53.147 53.050 0.051 0.000 0.856 38 N CB -0.025 38.483 38.487 0.033 0.000 1.068 38 N HN 0.430 nan 8.380 nan 0.000 0.510 39 I N -0.072 120.551 120.570 0.088 0.000 2.509 39 I HA 0.576 4.746 4.170 0.000 0.000 0.293 39 I C -1.190 175.045 176.117 0.195 0.000 1.020 39 I CA -1.096 60.269 61.300 0.109 0.000 1.088 39 I CB 1.869 39.900 38.000 0.051 0.000 1.267 39 I HN 0.195 nan 8.210 nan 0.000 0.430 40 F N 7.188 127.181 119.950 0.070 0.000 2.508 40 F HA 0.687 5.214 4.527 -0.000 0.000 0.325 40 F C -1.581 174.331 175.800 0.187 0.000 1.090 40 F CA -1.097 56.960 58.000 0.096 0.000 0.945 40 F CB 1.573 40.607 39.000 0.057 0.000 1.156 40 F HN 0.267 nan 8.300 nan 0.000 0.463 41 F N 6.647 125.982 119.950 -1.025 0.000 2.569 41 F HA 0.704 5.232 4.527 0.000 0.000 0.312 41 F C -2.104 173.135 175.800 -0.936 0.000 1.109 41 F CA -1.258 56.278 58.000 -0.773 0.000 0.919 41 F CB 1.499 40.289 39.000 -0.350 0.000 1.211 41 F HN 0.442 nan 8.300 nan 0.000 0.446 42 V N 7.554 126.740 119.914 -1.214 0.000 2.760 42 V HA 0.631 4.751 4.120 0.000 0.000 0.309 42 V C -1.380 174.160 176.094 -0.923 0.000 1.077 42 V CA -0.626 61.104 62.300 -0.950 0.000 0.910 42 V CB 2.062 33.630 31.823 -0.425 0.000 1.008 42 V HN 0.685 nan 8.190 nan 0.000 0.424 43 I N 6.969 127.095 120.570 -0.741 0.000 2.339 43 I HA 0.576 4.746 4.170 0.000 0.000 0.290 43 I C 0.212 176.165 176.117 -0.273 0.000 0.994 43 I CA -0.394 60.620 61.300 -0.476 0.000 1.191 43 I CB 1.421 39.179 38.000 -0.403 0.000 1.343 43 I HN 0.501 nan 8.210 nan 0.000 0.458 44 R N 5.587 125.976 120.500 -0.185 0.000 2.460 44 R HA 0.580 4.920 4.340 0.000 0.000 0.303 44 R C -0.845 175.366 176.300 -0.148 0.000 0.968 44 R CA -0.732 55.286 56.100 -0.138 0.000 0.889 44 R CB 1.810 32.065 30.300 -0.075 0.000 1.123 44 R HN 0.562 nan 8.270 nan 0.000 0.455 45 E N 0.360 120.396 120.200 -0.274 0.000 2.256 45 E HA 0.612 4.962 4.350 0.000 0.000 0.267 45 E C -0.512 175.866 176.600 -0.370 0.000 0.892 45 E CA -0.855 55.252 56.400 -0.489 0.000 0.775 45 E CB 2.473 31.501 29.700 -1.120 0.000 1.207 45 E HN 0.706 nan 8.360 nan 0.000 0.420 46 G N 0.419 109.191 108.800 -0.046 0.000 2.687 46 G HA2 0.403 4.363 3.960 0.000 0.000 0.291 46 G HA3 0.403 4.363 3.960 0.000 0.000 0.291 46 G C -0.878 174.301 174.900 0.464 0.000 1.420 46 G CA -0.632 44.667 45.100 0.331 0.000 0.796 46 G HN 0.380 nan 8.290 nan 0.000 0.485 47 S N -0.984 114.964 115.700 0.412 0.000 2.603 47 S HA 0.416 4.886 4.470 0.000 0.000 0.268 47 S C 1.745 176.531 174.600 0.309 0.000 1.317 47 S CA 0.245 58.626 58.200 0.302 0.000 1.012 47 S CB 1.389 64.711 63.200 0.205 0.000 0.926 47 S HN 1.077 nan 8.310 nan 0.000 0.539 48 G N 1.075 110.002 108.800 0.212 0.000 2.442 48 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 48 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 48 G C 1.264 176.332 174.900 0.280 0.000 1.141 48 G CA 0.724 45.947 45.100 0.205 0.000 0.763 48 G HN 0.659 nan 8.290 nan 0.000 0.554 49 I N 1.201 121.915 120.570 0.241 0.000 2.423 49 I HA -0.133 4.037 4.170 0.000 0.000 0.254 49 I C 1.654 177.971 176.117 0.334 0.000 1.151 49 I CA 1.138 62.605 61.300 0.277 0.000 1.421 49 I CB -0.123 37.981 38.000 0.172 0.000 1.079 49 I HN -0.005 nan 8.210 nan 0.000 0.431 50 N N -0.165 118.704 118.700 0.281 0.000 2.515 50 N HA 0.016 4.756 4.740 0.000 0.000 0.185 50 N C -0.505 174.983 175.510 -0.036 0.000 1.109 50 N CA 0.523 53.661 53.050 0.146 0.000 0.903 50 N CB -0.089 38.484 38.487 0.143 0.000 0.969 50 N HN 0.232 nan 8.380 nan 0.000 0.450 51 F N 0.405 120.349 119.950 -0.010 0.000 2.375 51 F HA 0.335 4.862 4.527 -0.000 0.000 0.361 51 F C -0.084 175.633 175.800 -0.138 0.000 1.117 51 F CA -0.944 57.017 58.000 -0.066 0.000 1.037 51 F CB 1.221 40.205 39.000 -0.028 0.000 1.192 51 F HN -0.372 nan 8.300 nan 0.000 0.452 52 V N 4.089 123.900 119.914 -0.172 0.000 2.328 52 V HA 0.343 4.463 4.120 0.000 0.000 0.278 52 V C -0.184 175.825 176.094 -0.143 0.000 1.021 52 V CA -0.711 61.435 62.300 -0.257 0.000 0.838 52 V CB 0.922 32.464 31.823 -0.467 0.000 0.999 52 V HN 0.504 nan 8.190 nan 0.000 0.447 53 E N 3.025 123.169 120.200 -0.094 0.000 2.166 53 E HA 0.409 4.759 4.350 0.000 0.000 0.275 53 E C 0.290 176.795 176.600 -0.158 0.000 0.941 53 E CA -0.684 55.584 56.400 -0.219 0.000 0.784 53 E CB 1.092 30.667 29.700 -0.208 0.000 1.115 53 E HN 0.848 nan 8.360 nan 0.000 0.399 54 H N 1.566 120.642 119.070 0.010 0.000 2.971 54 H HA -0.288 4.267 4.556 -0.001 0.000 0.281 54 H C 1.090 176.426 175.328 0.015 0.000 1.131 54 H CA 0.922 56.978 56.048 0.013 0.000 1.166 54 H CB -1.053 28.721 29.762 0.020 0.000 1.311 54 H HN 0.962 nan 8.280 nan 0.000 0.349 55 G N -2.092 106.744 108.800 0.059 0.000 2.232 55 G HA2 -0.154 3.806 3.960 0.000 0.000 0.226 55 G HA3 -0.154 3.806 3.960 0.000 0.000 0.226 55 G C -0.004 174.952 174.900 0.092 0.000 0.996 55 G CA 0.519 45.654 45.100 0.058 0.000 0.626 55 G HN 1.006 nan 8.290 nan 0.000 0.509 56 E N 1.571 121.835 120.200 0.108 0.000 2.175 56 E HA 0.640 4.990 4.350 0.000 0.000 0.278 56 E C -0.135 176.559 176.600 0.156 0.000 0.969 56 E CA -0.677 55.821 56.400 0.163 0.000 0.796 56 E CB 0.238 30.023 29.700 0.141 0.000 1.104 56 E HN 0.567 nan 8.360 nan 0.000 0.395 57 H N 1.366 120.474 119.070 0.062 0.000 2.803 57 H HA 0.197 4.754 4.556 0.001 0.000 0.330 57 H C 0.303 175.685 175.328 0.089 0.000 1.057 57 H CA -0.285 55.809 56.048 0.077 0.000 1.458 57 H CB 0.825 30.628 29.762 0.068 0.000 1.470 57 H HN 0.471 nan 8.280 nan 0.000 0.560 58 L N 5.524 126.869 121.223 0.202 0.000 2.452 58 L HA 0.178 4.518 4.340 0.000 0.000 0.267 58 L C -1.761 175.197 176.870 0.147 0.000 1.188 58 L CA -1.862 53.071 54.840 0.155 0.000 0.821 58 L CB 0.317 42.456 42.059 0.133 0.000 1.102 58 L HN 0.425 nan 8.230 nan 0.000 0.470 59 P HA 0.103 nan 4.420 nan 0.000 0.278 59 P C -1.051 176.300 177.300 0.086 0.000 1.258 59 P CA -0.642 62.509 63.100 0.085 0.000 0.811 59 P CB 0.713 32.447 31.700 0.057 0.000 1.063 60 D N 0.116 120.561 120.400 0.076 0.000 2.506 60 D HA -0.052 4.588 4.640 0.000 0.000 0.234 60 D C -0.028 176.322 176.300 0.083 0.000 1.143 60 D CA 0.582 54.634 54.000 0.087 0.000 0.871 60 D CB -0.198 40.639 40.800 0.063 0.000 1.190 60 D HN 0.286 nan 8.370 nan 0.000 0.459 61 Y N 1.964 122.258 120.300 -0.011 0.000 2.511 61 Y HA 0.214 4.764 4.550 0.000 0.000 0.332 61 Y C -0.425 175.472 175.900 -0.006 0.000 1.177 61 Y CA -0.068 58.017 58.100 -0.025 0.000 1.422 61 Y CB 0.535 38.964 38.460 -0.052 0.000 1.271 61 Y HN 0.040 nan 8.280 nan 0.000 0.550 62 V N 9.186 128.607 119.914 -0.822 0.000 2.376 62 V HA 0.329 4.449 4.120 0.000 0.000 0.287 62 V C -1.800 173.788 176.094 -0.844 0.000 1.015 62 V CA -1.486 60.455 62.300 -0.598 0.000 0.834 62 V CB 0.890 32.527 31.823 -0.310 0.000 1.001 62 V HN 0.797 nan 8.190 nan 0.000 0.428 63 P HA 0.000 nan 4.420 nan 0.000 0.000 63 P CA 0.000 62.955 63.100 -0.243 0.000 0.000 63 P CB 0.000 31.710 31.700 0.017 0.000 0.000