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 3dll_1_U DATA FIRST_RESID 8 DATA SEQUENCE TGKKNLVVNS VIRRGKARAD GGVGRKTTGI TKRVQRANLH KKAIRENGQV DATA SEQUENCE KTVWLSANAL RTLSKGPYKG IE 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 8 T HA 0.000 nan 4.350 nan 0.000 0.000 8 T C 0.000 174.717 174.700 0.028 0.000 0.000 8 T CA 0.000 62.054 62.100 -0.076 0.000 0.000 8 T CB 0.000 68.827 68.868 -0.068 0.000 0.000 9 G N 4.137 112.994 108.800 0.095 0.000 2.299 9 G HA2 0.266 4.226 3.960 -0.000 0.000 0.256 9 G HA3 0.266 4.226 3.960 -0.000 0.000 0.256 9 G C 1.162 176.125 174.900 0.104 0.000 1.259 9 G CA 0.017 45.212 45.100 0.159 0.000 0.943 9 G HN 0.774 nan 8.290 nan 0.000 0.479 10 K N 2.337 122.815 120.400 0.130 0.000 2.090 10 K HA -0.216 4.104 4.320 -0.000 0.000 0.218 10 K C 0.662 177.287 176.600 0.042 0.000 1.055 10 K CA 1.635 57.973 56.287 0.085 0.000 0.941 10 K CB -0.101 32.449 32.500 0.084 0.000 0.722 10 K HN 0.470 nan 8.250 nan 0.000 0.458 11 K N 1.364 121.777 120.400 0.022 0.000 2.293 11 K HA 0.107 4.427 4.320 -0.000 0.000 0.267 11 K C -1.206 175.383 176.600 -0.018 0.000 1.010 11 K CA -0.321 55.959 56.287 -0.011 0.000 0.875 11 K CB 0.485 32.955 32.500 -0.050 0.000 1.106 11 K HN 0.367 nan 8.250 nan 0.000 0.450 12 N N 2.502 121.192 118.700 -0.017 0.000 2.883 12 N HA -0.210 4.530 4.740 -0.000 0.000 0.277 12 N C -0.423 175.080 175.510 -0.011 0.000 1.707 12 N CA -0.008 53.029 53.050 -0.021 0.000 1.494 12 N CB -0.892 37.572 38.487 -0.040 0.000 0.821 12 N HN 0.467 nan 8.380 nan 0.000 0.482 13 L N 1.165 122.384 121.223 -0.005 0.000 2.484 13 L HA 0.072 4.412 4.340 -0.000 0.000 0.297 13 L C 1.011 177.882 176.870 0.002 0.000 1.292 13 L CA 0.586 55.427 54.840 0.001 0.000 0.827 13 L CB 0.439 42.495 42.059 -0.005 0.000 1.077 13 L HN 0.536 nan 8.230 nan 0.000 0.560 14 V N -0.049 119.879 119.914 0.024 0.000 3.329 14 V HA 0.863 4.983 4.120 -0.000 0.000 0.308 14 V C 0.456 176.618 176.094 0.113 0.000 1.375 14 V CA -0.347 61.991 62.300 0.064 0.000 1.015 14 V CB 0.598 32.510 31.823 0.147 0.000 1.155 14 V HN 1.774 nan 8.190 nan 0.000 0.479 15 V N -2.301 117.800 119.914 0.312 0.000 3.815 15 V HA -0.095 4.025 4.120 -0.000 0.000 0.536 15 V C -0.514 175.648 176.094 0.114 0.000 0.853 15 V CA 0.321 62.743 62.300 0.203 0.000 2.198 15 V CB -2.204 29.620 31.823 0.003 0.000 2.406 15 V HN 2.857 nan 8.190 nan 0.000 0.511 16 N N -0.923 117.806 118.700 0.048 0.000 4.249 16 N HA 0.057 4.797 4.740 -0.000 0.000 0.328 16 N C -0.627 174.905 175.510 0.035 0.000 2.186 16 N CA 0.632 53.698 53.050 0.028 0.000 2.868 16 N CB -1.281 37.219 38.487 0.022 0.000 0.335 16 N HN 1.822 nan 8.380 nan 0.000 0.668 17 S N -1.141 114.571 115.700 0.019 0.000 2.724 17 S HA 0.745 5.215 4.470 -0.000 0.000 0.278 17 S C 0.106 174.712 174.600 0.010 0.000 1.190 17 S CA -0.217 57.994 58.200 0.019 0.000 0.860 17 S CB 1.719 64.933 63.200 0.023 0.000 1.206 17 S HN 0.773 nan 8.310 nan 0.000 0.507 18 V N -0.216 119.703 119.914 0.010 0.000 4.263 18 V HA 0.776 4.896 4.120 -0.000 0.000 0.280 18 V C 0.306 176.402 176.094 0.004 0.000 1.327 18 V CA -0.712 61.591 62.300 0.006 0.000 0.863 18 V CB -0.177 31.650 31.823 0.006 0.000 1.289 18 V HN 1.053 nan 8.190 nan 0.000 0.450 19 I N -0.981 119.591 120.570 0.003 0.000 3.514 19 I HA 0.652 4.822 4.170 -0.000 0.000 0.300 19 I C -0.003 176.116 176.117 0.003 0.000 1.194 19 I CA -1.075 60.226 61.300 0.002 0.000 0.968 19 I CB 1.399 39.400 38.000 0.001 0.000 1.418 19 I HN 0.808 nan 8.210 nan 0.000 0.614 20 R N 1.668 122.169 120.500 0.002 0.000 2.502 20 R HA 0.527 4.867 4.340 -0.000 0.000 0.300 20 R C -1.514 174.788 176.300 0.002 0.000 0.984 20 R CA -0.747 55.355 56.100 0.003 0.000 0.882 20 R CB 1.476 31.778 30.300 0.002 0.000 1.180 20 R HN 0.778 nan 8.270 nan 0.000 0.444 21 R N 2.362 122.864 120.500 0.002 0.000 2.388 21 R HA 0.329 4.669 4.340 -0.000 0.000 0.314 21 R C -0.371 175.930 176.300 0.002 0.000 0.959 21 R CA -0.634 55.467 56.100 0.002 0.000 0.851 21 R CB 2.171 32.473 30.300 0.002 0.000 1.168 21 R HN 0.728 nan 8.270 nan 0.000 0.472 22 G N 3.729 112.530 108.800 0.002 0.000 3.565 22 G HA2 0.200 4.160 3.960 -0.000 0.000 0.346 22 G HA3 0.200 4.160 3.960 -0.000 0.000 0.346 22 G C -0.295 174.606 174.900 0.001 0.000 1.363 22 G CA -0.630 44.471 45.100 0.002 0.000 1.134 22 G HN 0.370 nan 8.290 nan 0.000 0.471 23 K N 0.711 121.112 120.400 0.001 0.000 2.295 23 K HA 0.635 4.955 4.320 -0.000 0.000 0.270 23 K C 0.375 176.976 176.600 0.001 0.000 1.011 23 K CA -0.075 56.212 56.287 0.001 0.000 0.953 23 K CB 1.508 34.009 32.500 0.001 0.000 0.956 23 K HN 0.447 nan 8.250 nan 0.000 0.477 24 A N 1.368 124.188 122.820 0.001 0.000 2.483 24 A HA 0.591 4.911 4.320 -0.000 0.000 0.286 24 A C -0.472 177.113 177.584 0.001 0.000 1.207 24 A CA -0.907 51.131 52.037 0.001 0.000 0.764 24 A CB 1.008 20.009 19.000 0.001 0.000 1.341 24 A HN 0.796 nan 8.150 nan 0.000 0.428 25 R N -2.061 118.439 120.500 0.001 0.000 3.951 25 R HA -0.202 4.138 4.340 -0.000 0.000 0.352 25 R C 0.778 177.078 176.300 0.001 0.000 1.178 25 R CA 0.610 56.710 56.100 0.001 0.000 0.949 25 R CB -2.643 27.657 30.300 0.001 0.000 1.452 25 R HN 1.508 nan 8.270 nan 0.000 0.540 26 A N 1.506 124.327 122.820 0.001 0.000 2.250 26 A HA 0.260 4.580 4.320 -0.000 0.000 0.284 26 A C 0.357 177.941 177.584 0.001 0.000 1.269 26 A CA 0.681 52.718 52.037 0.001 0.000 0.834 26 A CB 0.064 19.065 19.000 0.001 0.000 1.146 26 A HN 0.382 nan 8.150 nan 0.000 0.509 27 D N -3.007 117.394 120.400 0.001 0.000 10.575 27 D HA 0.253 4.893 4.640 -0.000 0.000 0.337 27 D C 0.214 176.515 176.300 0.001 0.000 2.878 27 D CA 2.331 56.331 54.000 0.001 0.000 2.474 27 D CB -0.875 39.925 40.800 0.001 0.000 1.058 27 D HN 1.856 nan 8.370 nan 0.000 0.869 28 G N -0.918 107.883 108.800 0.001 0.000 2.373 28 G HA2 0.556 4.516 3.960 -0.000 0.000 0.250 28 G HA3 0.556 4.516 3.960 -0.000 0.000 0.250 28 G C 0.037 174.938 174.900 0.001 0.000 1.304 28 G CA 0.245 45.346 45.100 0.001 0.000 0.948 28 G HN 1.054 nan 8.290 nan 0.000 0.474 29 G N 0.182 108.982 108.800 0.001 0.000 2.401 29 G HA2 0.491 4.451 3.960 -0.000 0.000 0.288 29 G HA3 0.491 4.451 3.960 -0.000 0.000 0.288 29 G C 1.179 176.079 174.900 0.001 0.000 0.917 29 G CA 1.165 46.265 45.100 0.001 0.000 1.610 29 G HN 1.942 nan 8.290 nan 0.000 0.439 30 V N 1.108 121.022 119.914 0.001 0.000 4.374 30 V HA -0.237 3.883 4.120 -0.000 0.000 0.218 30 V C 1.647 177.742 176.094 0.001 0.000 0.599 30 V CA 1.664 63.965 62.300 0.001 0.000 0.843 30 V CB -1.935 29.889 31.823 0.001 0.000 0.841 30 V HN 2.380 nan 8.190 nan 0.000 1.012 31 G N -0.131 108.669 108.800 0.001 0.000 2.468 31 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.143 31 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.143 31 G C 0.570 175.470 174.900 0.001 0.000 1.065 31 G CA 0.299 45.400 45.100 0.001 0.000 0.776 31 G HN 1.036 nan 8.290 nan 0.000 0.486 32 R N 0.617 121.117 120.500 0.001 0.000 2.786 32 R HA -0.229 4.111 4.340 -0.000 0.000 0.174 32 R C 1.561 177.861 176.300 0.000 0.000 0.726 32 R CA 2.259 58.360 56.100 0.001 0.000 0.669 32 R CB -0.986 29.314 30.300 0.001 0.000 0.641 32 R HN 0.378 nan 8.270 nan 0.000 0.430 33 K N 0.997 121.397 120.400 0.000 0.000 2.393 33 K HA 0.238 4.558 4.320 -0.000 0.000 0.193 33 K C 0.048 176.648 176.600 0.000 0.000 1.026 33 K CA 0.558 56.845 56.287 0.000 0.000 1.064 33 K CB -0.101 32.399 32.500 0.000 0.000 0.833 33 K HN 0.674 nan 8.250 nan 0.000 0.521 34 T N 0.103 114.657 114.554 0.001 0.000 1.535 34 T HA -0.112 4.238 4.350 -0.000 0.000 0.683 34 T C -1.010 173.690 174.700 0.001 0.000 1.077 34 T CA -0.169 61.931 62.100 0.001 0.000 3.525 34 T CB -0.313 68.555 68.868 0.000 0.000 2.306 34 T HN 0.189 nan 8.240 nan 0.000 0.418 35 T N 2.564 117.118 114.554 0.001 0.000 2.749 35 T HA 0.542 4.892 4.350 -0.000 0.000 0.295 35 T C 0.947 175.647 174.700 0.001 0.000 0.936 35 T CA 0.106 62.206 62.100 0.001 0.000 1.060 35 T CB 1.072 69.940 68.868 0.001 0.000 0.904 35 T HN 0.939 nan 8.240 nan 0.000 0.500 36 G N 2.989 111.789 108.800 0.001 0.000 2.503 36 G HA2 0.534 4.494 3.960 -0.000 0.000 0.257 36 G HA3 0.534 4.494 3.960 -0.000 0.000 0.257 36 G C -0.139 174.761 174.900 0.001 0.000 1.214 36 G CA -0.651 44.449 45.100 0.000 0.000 0.839 36 G HN 0.660 nan 8.290 nan 0.000 0.559 37 I N -0.295 120.276 120.570 0.000 0.000 2.707 37 I HA 0.624 4.794 4.170 -0.000 0.000 0.309 37 I C 0.735 176.852 176.117 0.000 0.000 1.001 37 I CA -1.023 60.277 61.300 0.000 0.000 1.129 37 I CB 1.120 39.120 38.000 0.000 0.000 1.308 37 I HN 0.617 nan 8.210 nan 0.000 0.466 38 T N -1.707 112.847 114.554 0.000 0.000 3.515 38 T HA 0.232 4.582 4.350 -0.000 0.000 0.306 38 T C 0.630 175.331 174.700 0.000 0.000 0.881 38 T CA -0.390 61.710 62.100 0.000 0.000 0.930 38 T CB 0.407 69.275 68.868 0.000 0.000 1.206 38 T HN 0.551 nan 8.240 nan 0.000 0.662 39 K N 1.682 122.082 120.400 0.000 0.000 2.878 39 K HA 0.357 4.677 4.320 -0.000 0.000 0.204 39 K C 0.177 176.776 176.600 -0.000 0.000 1.093 39 K CA -0.488 55.799 56.287 0.000 0.000 1.250 39 K CB 0.061 32.562 32.500 0.001 0.000 1.692 39 K HN 0.212 nan 8.250 nan 0.000 0.470 40 R N 1.118 121.618 120.500 0.000 0.000 2.555 40 R HA -0.166 4.174 4.340 -0.000 0.000 0.307 40 R C -0.191 176.109 176.300 -0.001 0.000 1.019 40 R CA 0.480 56.580 56.100 -0.000 0.000 0.859 40 R CB -1.379 28.921 30.300 -0.000 0.000 2.370 40 R HN 0.367 nan 8.270 nan 0.000 0.504 41 V N -0.035 119.878 119.914 -0.001 0.000 5.259 41 V HA 0.630 4.750 4.120 -0.000 0.000 0.124 41 V C -0.040 176.053 176.094 -0.002 0.000 0.982 41 V CA 0.700 62.999 62.300 -0.001 0.000 1.320 41 V CB 0.577 32.399 31.823 -0.001 0.000 2.066 41 V HN 0.725 nan 8.190 nan 0.000 0.512 42 Q N -0.911 118.888 119.800 -0.001 0.000 2.944 42 Q HA 0.554 4.894 4.340 -0.000 0.000 0.247 42 Q C -1.720 174.279 176.000 -0.002 0.000 0.985 42 Q CA -0.467 55.336 55.803 -0.001 0.000 0.872 42 Q CB 1.335 30.071 28.738 -0.003 0.000 2.052 42 Q HN 0.788 nan 8.270 nan 0.000 0.515 43 R N 0.263 120.762 120.500 -0.001 0.000 2.795 43 R HA 0.961 5.301 4.340 -0.000 0.000 0.268 43 R C -1.004 175.296 176.300 -0.001 0.000 1.041 43 R CA -0.414 55.685 56.100 -0.001 0.000 0.927 43 R CB 1.523 31.824 30.300 0.002 0.000 1.235 43 R HN 0.601 nan 8.270 nan 0.000 0.463 44 A N 0.413 123.230 122.820 -0.004 0.000 3.988 44 A HA 0.699 5.019 4.320 -0.000 0.000 0.178 44 A C -0.916 176.666 177.584 -0.004 0.000 0.740 44 A CA -0.389 51.644 52.037 -0.006 0.000 0.806 44 A CB 1.310 20.298 19.000 -0.020 0.000 1.517 44 A HN 0.603 nan 8.150 nan 0.000 0.811 45 N N -2.425 116.258 118.700 -0.029 0.000 3.355 45 N HA 0.635 5.375 4.740 -0.000 0.000 0.238 45 N C -2.054 173.323 175.510 -0.222 0.000 1.466 45 N CA -0.215 52.794 53.050 -0.067 0.000 0.882 45 N CB 1.480 40.003 38.487 0.060 0.000 1.406 45 N HN 0.609 nan 8.380 nan 0.000 0.500 46 L N 0.022 120.916 121.223 -0.548 0.000 3.020 46 L HA 0.425 4.765 4.340 -0.000 0.000 0.273 46 L C -0.711 175.320 176.870 -1.399 0.000 1.018 46 L CA -0.615 53.740 54.840 -0.808 0.000 0.950 46 L CB 2.058 43.927 42.059 -0.316 0.000 1.510 46 L HN 0.682 nan 8.230 nan 0.000 0.404 47 H N -0.302 118.842 119.070 0.123 0.000 5.201 47 H HA 0.467 5.023 4.556 -0.000 0.000 0.199 47 H C -1.093 174.383 175.328 0.246 0.000 1.298 47 H CA -0.510 55.629 56.048 0.153 0.000 0.191 47 H CB 1.134 30.971 29.762 0.125 0.000 1.615 47 H HN 0.383 nan 8.280 nan 0.000 0.331 48 K N 0.465 121.109 120.400 0.408 0.000 2.466 48 K HA 0.460 4.780 4.320 -0.000 0.000 0.277 48 K C -1.385 175.155 176.600 -0.099 0.000 1.039 48 K CA -0.596 55.809 56.287 0.195 0.000 0.904 48 K CB 3.037 35.562 32.500 0.041 0.000 1.506 48 K HN 0.518 nan 8.250 nan 0.000 0.441 49 K N 0.028 120.036 120.400 -0.652 0.000 2.466 49 K HA 0.895 5.215 4.320 -0.000 0.000 0.277 49 K C -1.794 174.462 176.600 -0.573 0.000 1.039 49 K CA -0.835 54.872 56.287 -0.968 0.000 0.904 49 K CB 1.947 32.932 32.500 -2.525 0.000 1.506 49 K HN 0.729 nan 8.250 nan 0.000 0.441 50 A N 0.186 122.706 122.820 -0.499 0.000 2.529 50 A HA 0.320 4.640 4.320 -0.000 0.000 0.300 50 A C -1.542 175.927 177.584 -0.193 0.000 0.942 50 A CA -0.966 50.900 52.037 -0.285 0.000 0.614 50 A CB 0.018 18.907 19.000 -0.185 0.000 1.367 50 A HN 0.623 nan 8.150 nan 0.000 0.443 51 I N 1.508 122.003 120.570 -0.126 0.000 2.529 51 I HA 0.506 4.676 4.170 -0.000 0.000 0.284 51 I C 0.639 176.730 176.117 -0.044 0.000 1.082 51 I CA -0.289 60.969 61.300 -0.071 0.000 1.406 51 I CB 0.518 38.488 38.000 -0.050 0.000 1.405 51 I HN 0.623 nan 8.210 nan 0.000 0.548 52 R N 4.634 125.121 120.500 -0.022 0.000 2.829 52 R HA 0.602 4.942 4.340 -0.000 0.000 0.267 52 R C -1.451 174.852 176.300 0.005 0.000 1.051 52 R CA -1.023 55.072 56.100 -0.007 0.000 0.927 52 R CB 1.789 32.089 30.300 -0.000 0.000 1.292 52 R HN 0.818 nan 8.270 nan 0.000 0.445 53 E N 0.198 120.405 120.200 0.012 0.000 2.392 53 E HA 0.316 4.666 4.350 -0.000 0.000 0.281 53 E C -1.446 175.165 176.600 0.018 0.000 1.088 53 E CA -0.945 55.464 56.400 0.016 0.000 0.850 53 E CB 1.576 31.282 29.700 0.011 0.000 1.267 53 E HN 0.411 nan 8.360 nan 0.000 0.438 54 N N -0.129 118.583 118.700 0.020 0.000 2.312 54 N HA 0.390 5.130 4.740 -0.000 0.000 0.296 54 N C 0.867 176.386 175.510 0.016 0.000 1.193 54 N CA 0.454 53.515 53.050 0.020 0.000 0.773 54 N CB 1.861 40.363 38.487 0.025 0.000 1.435 54 N HN 0.933 nan 8.380 nan 0.000 0.484 55 G N 0.807 109.615 108.800 0.013 0.000 2.448 55 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.257 55 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.257 55 G C 0.256 175.161 174.900 0.009 0.000 0.997 55 G CA 2.151 47.258 45.100 0.010 0.000 0.635 55 G HN 1.094 nan 8.290 nan 0.000 0.556 56 Q N -4.187 115.618 119.800 0.010 0.000 2.654 56 Q HA 0.277 4.617 4.340 -0.000 0.000 0.320 56 Q C -0.478 175.527 176.000 0.009 0.000 0.673 56 Q CA -0.462 55.346 55.803 0.008 0.000 1.087 56 Q CB -0.006 28.737 28.738 0.007 0.000 1.182 56 Q HN 0.665 nan 8.270 nan 0.000 0.473 57 V N 1.613 121.533 119.914 0.009 0.000 2.655 57 V HA 0.403 4.523 4.120 -0.000 0.000 0.300 57 V C -0.089 176.013 176.094 0.013 0.000 1.044 57 V CA 0.716 63.021 62.300 0.009 0.000 1.095 57 V CB 0.652 32.480 31.823 0.007 0.000 0.952 57 V HN 0.507 nan 8.190 nan 0.000 0.485 58 K N 1.602 122.010 120.400 0.013 0.000 2.685 58 K HA 0.420 4.740 4.320 -0.000 0.000 0.290 58 K C -0.399 176.209 176.600 0.013 0.000 1.018 58 K CA -0.048 56.250 56.287 0.019 0.000 0.860 58 K CB 2.202 34.717 32.500 0.024 0.000 1.498 58 K HN 0.686 nan 8.250 nan 0.000 0.390 59 T N -2.412 112.152 114.554 0.017 0.000 3.567 59 T HA 0.126 4.476 4.350 -0.000 0.000 0.314 59 T C 0.535 175.237 174.700 0.003 0.000 0.942 59 T CA 0.060 62.159 62.100 -0.002 0.000 0.997 59 T CB -0.587 68.277 68.868 -0.006 0.000 1.205 59 T HN 0.393 nan 8.240 nan 0.000 0.518 60 V N -0.924 119.014 119.914 0.040 0.000 3.378 60 V HA 0.175 4.295 4.120 -0.000 0.000 0.289 60 V C 0.722 176.858 176.094 0.069 0.000 1.269 60 V CA -0.837 61.519 62.300 0.093 0.000 1.372 60 V CB -0.228 31.652 31.823 0.095 0.000 1.017 60 V HN 0.496 nan 8.190 nan 0.000 0.518 61 W N 2.637 123.945 121.300 0.013 0.000 2.158 61 W HA 0.538 5.198 4.660 -0.000 0.000 0.339 61 W C 0.033 176.562 176.519 0.017 0.000 1.294 61 W CA 0.162 57.516 57.345 0.016 0.000 1.231 61 W CB 0.762 30.233 29.460 0.018 0.000 1.143 61 W HN 0.735 nan 8.180 nan 0.000 0.571 62 L N 4.037 125.260 121.223 0.000 0.000 2.372 62 L HA 0.339 4.679 4.340 -0.000 0.000 0.274 62 L C 0.111 177.034 176.870 0.088 0.000 0.988 62 L CA -0.412 54.451 54.840 0.038 0.000 0.833 62 L CB 1.446 43.479 42.059 -0.042 0.000 1.236 62 L HN 0.264 nan 8.230 nan 0.000 0.410 63 S N 3.559 119.329 115.700 0.116 0.000 2.546 63 S HA 0.259 4.729 4.470 -0.000 0.000 0.290 63 S C 1.578 176.210 174.600 0.053 0.000 1.290 63 S CA 0.321 58.583 58.200 0.104 0.000 1.069 63 S CB 0.853 64.078 63.200 0.042 0.000 0.846 63 S HN 0.932 nan 8.310 nan 0.000 0.495 64 A N 5.548 128.408 122.820 0.067 0.000 1.892 64 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 64 A C 1.872 179.462 177.584 0.009 0.000 1.188 64 A CA 2.262 54.320 52.037 0.034 0.000 0.631 64 A CB -1.090 17.942 19.000 0.054 0.000 0.822 64 A HN 0.899 nan 8.150 nan 0.000 0.447 65 N N 0.216 118.913 118.700 -0.004 0.000 2.381 65 N HA 0.051 4.791 4.740 -0.000 0.000 0.182 65 N C 1.530 177.020 175.510 -0.033 0.000 1.025 65 N CA 1.237 54.274 53.050 -0.022 0.000 0.888 65 N CB -0.365 38.097 38.487 -0.041 0.000 0.965 65 N HN 0.518 nan 8.380 nan 0.000 0.438 66 A N 0.352 123.154 122.820 -0.029 0.000 1.930 66 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 66 A C 2.099 179.670 177.584 -0.021 0.000 1.176 66 A CA 0.436 52.446 52.037 -0.046 0.000 0.632 66 A CB -0.581 18.402 19.000 -0.029 0.000 0.819 66 A HN 0.247 nan 8.150 nan 0.000 0.445 67 L N -0.009 121.210 121.223 -0.005 0.000 2.012 67 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 67 L C 2.432 179.308 176.870 0.011 0.000 1.073 67 L CA 2.425 57.266 54.840 0.002 0.000 0.748 67 L CB -0.386 41.670 42.059 -0.006 0.000 0.891 67 L HN 0.418 nan 8.230 nan 0.000 0.431 68 R N -1.579 118.924 120.500 0.005 0.000 2.193 68 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 68 R C 1.697 178.012 176.300 0.024 0.000 1.110 68 R CA 1.778 57.885 56.100 0.011 0.000 0.988 68 R CB -0.146 30.155 30.300 0.002 0.000 0.871 68 R HN 0.459 nan 8.270 nan 0.000 0.458 69 T N -0.043 114.520 114.554 0.016 0.000 2.988 69 T HA 0.095 4.445 4.350 -0.000 0.000 0.240 69 T C 1.506 176.322 174.700 0.193 0.000 1.014 69 T CA 0.320 62.443 62.100 0.038 0.000 1.155 69 T CB 0.032 68.820 68.868 -0.133 0.000 0.872 69 T HN 0.113 nan 8.240 nan 0.000 0.440 70 L N 2.286 123.605 121.223 0.161 0.000 2.362 70 L HA -0.086 4.254 4.340 -0.000 0.000 0.219 70 L C 2.744 179.703 176.870 0.149 0.000 1.134 70 L CA 1.021 56.016 54.840 0.259 0.000 0.807 70 L CB -0.540 41.614 42.059 0.158 0.000 0.927 70 L HN 0.423 nan 8.230 nan 0.000 0.447 71 S N -0.761 114.996 115.700 0.095 0.000 2.407 71 S HA -0.170 4.300 4.470 -0.000 0.000 0.235 71 S C 1.476 176.107 174.600 0.052 0.000 1.036 71 S CA 0.825 59.058 58.200 0.055 0.000 1.013 71 S CB -0.111 63.112 63.200 0.039 0.000 0.820 71 S HN 0.271 nan 8.310 nan 0.000 0.476 72 K N 1.640 122.088 120.400 0.080 0.000 2.958 72 K HA 0.482 4.802 4.320 -0.000 0.000 0.304 72 K C 1.344 177.944 176.600 -0.001 0.000 0.995 72 K CA 0.175 56.491 56.287 0.047 0.000 1.492 72 K CB -1.203 31.341 32.500 0.074 0.000 1.842 72 K HN 0.316 nan 8.250 nan 0.000 0.725 73 G N 2.370 111.123 108.800 -0.078 0.000 2.732 73 G HA2 0.175 4.135 3.960 -0.000 0.000 0.244 73 G HA3 0.175 4.135 3.960 -0.000 0.000 0.244 73 G C -2.294 172.404 174.900 -0.337 0.000 1.226 73 G CA -0.488 44.484 45.100 -0.214 0.000 0.860 73 G HN 0.234 nan 8.290 nan 0.000 0.583 74 P HA 0.358 nan 4.420 nan 0.000 0.296 74 P C -1.757 175.285 177.300 -0.430 0.000 1.310 74 P CA -0.667 62.291 63.100 -0.238 0.000 0.900 74 P CB 1.419 33.069 31.700 -0.084 0.000 1.111 75 Y N 2.026 122.328 120.300 0.003 0.000 2.686 75 Y HA 0.303 4.853 4.550 -0.000 0.000 0.331 75 Y C 1.485 177.389 175.900 0.005 0.000 0.996 75 Y CA -0.719 57.383 58.100 0.004 0.000 1.293 75 Y CB 1.047 39.510 38.460 0.004 0.000 1.092 75 Y HN 0.475 nan 8.280 nan 0.000 0.524 76 K N 0.127 120.590 120.400 0.106 0.000 5.191 76 K HA -0.230 4.090 4.320 -0.000 0.000 0.418 76 K C 0.769 177.409 176.600 0.066 0.000 0.479 76 K CA 1.706 58.036 56.287 0.073 0.000 1.786 76 K CB -1.358 31.189 32.500 0.078 0.000 1.038 76 K HN 0.794 nan 8.250 nan 0.000 0.609 77 G N 1.460 110.317 108.800 0.096 0.000 2.372 77 G HA2 0.570 4.530 3.960 -0.000 0.000 0.323 77 G HA3 0.570 4.530 3.960 -0.000 0.000 0.323 77 G C -0.837 174.107 174.900 0.073 0.000 1.152 77 G CA -0.540 44.606 45.100 0.075 0.000 0.906 77 G HN 0.189 nan 8.290 nan 0.000 0.460 78 I N 1.930 122.526 120.570 0.043 0.000 2.377 78 I HA 0.348 4.518 4.170 -0.000 0.000 0.293 78 I C 0.336 176.469 176.117 0.026 0.000 0.987 78 I CA -0.637 60.681 61.300 0.031 0.000 1.185 78 I CB 1.486 39.493 38.000 0.012 0.000 1.341 78 I HN 0.476 nan 8.210 nan 0.000 0.455 79 E N 0.000 120.216 120.200 0.026 0.000 2.725 79 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 79 E CA 0.000 56.409 56.400 0.016 0.000 0.976 79 E CB 0.000 29.708 29.700 0.013 0.000 0.812 79 E HN 0.000 nan 8.360 nan 0.000 0.440