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 1yl4_1_S DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 V N 6.741 126.668 119.914 0.021 0.000 2.470 2 V HA 0.511 4.631 4.120 0.000 0.000 0.276 2 V C -0.204 175.880 176.094 -0.016 0.000 1.040 2 V CA 0.696 62.998 62.300 0.004 0.000 1.008 2 V CB 0.467 32.320 31.823 0.049 0.000 0.990 2 V HN 0.879 nan 8.190 nan 0.000 0.477 3 K N 7.161 127.522 120.400 -0.065 0.000 2.234 3 K HA 0.706 5.026 4.320 0.000 0.000 0.263 3 K C -1.336 175.197 176.600 -0.112 0.000 1.006 3 K CA -1.055 55.195 56.287 -0.061 0.000 0.854 3 K CB 1.803 34.289 32.500 -0.023 0.000 1.497 3 K HN 0.468 nan 8.250 nan 0.000 0.417 4 I N -0.593 119.940 120.570 -0.063 0.000 2.500 4 I HA 0.532 4.702 4.170 0.000 0.000 0.286 4 I C -0.550 175.558 176.117 -0.015 0.000 1.063 4 I CA -0.861 60.401 61.300 -0.063 0.000 1.062 4 I CB 1.648 39.615 38.000 -0.055 0.000 1.223 4 I HN 0.793 nan 8.210 nan 0.000 0.435 5 R N 6.520 127.018 120.500 -0.003 0.000 3.482 5 R HA 0.781 5.121 4.340 0.000 0.000 0.231 5 R C -1.447 174.888 176.300 0.057 0.000 1.451 5 R CA -0.831 55.288 56.100 0.032 0.000 0.961 5 R CB 1.188 31.509 30.300 0.034 0.000 1.579 5 R HN 0.570 nan 8.270 nan 0.000 0.491 6 L N -1.350 119.935 121.223 0.102 0.000 2.596 6 L HA 0.675 5.015 4.340 0.000 0.000 0.265 6 L C -0.630 176.315 176.870 0.125 0.000 0.962 6 L CA -0.765 54.169 54.840 0.157 0.000 0.891 6 L CB 0.823 43.060 42.059 0.297 0.000 1.248 6 L HN 0.851 nan 8.230 nan 0.000 0.410 7 A N 3.652 126.464 122.820 -0.013 0.000 2.386 7 A HA 0.571 4.891 4.320 0.000 0.000 0.248 7 A C 0.250 177.786 177.584 -0.080 0.000 1.082 7 A CA -0.349 51.684 52.037 -0.006 0.000 0.789 7 A CB 0.576 19.689 19.000 0.189 0.000 1.025 7 A HN 0.781 nan 8.150 nan 0.000 0.490 8 R N 1.838 122.274 120.500 -0.107 0.000 2.255 8 R HA 0.470 4.810 4.340 0.000 0.000 0.326 8 R C -1.906 174.571 176.300 0.296 0.000 0.986 8 R CA -0.020 55.938 56.100 -0.238 0.000 0.847 8 R CB 0.210 30.203 30.300 -0.511 0.000 1.111 8 R HN 0.672 nan 8.270 nan 0.000 0.452 9 F N 3.286 123.163 119.950 -0.121 0.000 2.460 9 F HA 0.496 5.023 4.527 -0.000 0.000 0.341 9 F C 0.999 176.819 175.800 0.034 0.000 1.130 9 F CA -0.495 57.469 58.000 -0.059 0.000 0.962 9 F CB 2.371 41.335 39.000 -0.060 0.000 1.171 9 F HN 0.767 nan 8.300 nan 0.000 0.436 10 G N 1.423 110.308 108.800 0.141 0.000 3.091 10 G HA2 0.388 4.348 3.960 0.000 0.000 0.137 10 G HA3 0.388 4.348 3.960 0.000 0.000 0.137 10 G C -0.284 174.647 174.900 0.051 0.000 1.180 10 G CA 0.415 45.611 45.100 0.160 0.000 1.466 10 G HN 0.774 nan 8.290 nan 0.000 0.704 11 S N -1.198 114.514 115.700 0.019 0.000 7.065 11 S HA 0.268 4.738 4.470 0.000 0.000 0.081 11 S C -0.833 173.721 174.600 -0.077 0.000 1.518 11 S CA 0.449 58.629 58.200 -0.033 0.000 0.926 11 S CB 0.513 63.700 63.200 -0.021 0.000 1.180 11 S HN 0.924 nan 8.310 nan 0.000 0.546 12 K N 1.768 122.102 120.400 -0.110 0.000 2.389 12 K HA 0.608 4.928 4.320 0.000 0.000 0.261 12 K C -0.290 176.162 176.600 -0.247 0.000 1.014 12 K CA -0.154 55.960 56.287 -0.289 0.000 0.920 12 K CB -0.381 31.931 32.500 -0.313 0.000 1.149 12 K HN 0.636 nan 8.250 nan 0.000 0.444 13 H N -0.032 119.050 119.070 0.020 0.000 3.898 13 H HA -0.249 4.307 4.556 0.000 0.000 0.171 13 H C -0.503 174.842 175.328 0.028 0.000 0.920 13 H CA 1.350 57.411 56.048 0.022 0.000 1.238 13 H CB -1.737 28.035 29.762 0.016 0.000 0.997 13 H HN 0.675 nan 8.280 nan 0.000 0.380 14 N N 3.120 121.884 118.700 0.107 0.000 2.420 14 N HA 0.378 5.118 4.740 0.000 0.000 0.249 14 N C -3.014 172.574 175.510 0.130 0.000 1.033 14 N CA -1.464 51.648 53.050 0.103 0.000 0.944 14 N CB 1.542 40.107 38.487 0.131 0.000 1.113 14 N HN 0.053 nan 8.380 nan 0.000 0.502 15 P HA 0.404 nan 4.420 nan 0.000 0.336 15 P C -1.811 175.545 177.300 0.093 0.000 1.586 15 P CA -0.490 62.731 63.100 0.202 0.000 1.337 15 P CB 1.691 33.566 31.700 0.293 0.000 1.853 16 H N 0.807 119.996 119.070 0.198 0.000 2.600 16 H HA 0.620 5.176 4.556 0.000 0.000 0.357 16 H C -0.770 174.731 175.328 0.289 0.000 1.106 16 H CA -0.304 55.818 56.048 0.123 0.000 1.193 16 H CB 0.912 30.707 29.762 0.055 0.000 1.594 16 H HN 0.276 nan 8.280 nan 0.000 0.526 17 Y N 0.459 120.716 120.300 -0.072 0.000 2.446 17 Y HA 0.416 4.966 4.550 0.000 0.000 0.338 17 Y C 0.603 176.419 175.900 -0.141 0.000 1.055 17 Y CA -1.242 56.798 58.100 -0.100 0.000 1.101 17 Y CB 1.142 39.567 38.460 -0.059 0.000 1.221 17 Y HN 0.384 nan 8.280 nan 0.000 0.460 18 R N 3.037 123.453 120.500 -0.141 0.000 2.351 18 R HA 0.250 4.590 4.340 0.000 0.000 0.318 18 R C -0.622 175.659 176.300 -0.031 0.000 1.055 18 R CA -0.015 55.939 56.100 -0.242 0.000 0.968 18 R CB 0.050 30.058 30.300 -0.485 0.000 0.974 18 R HN 0.657 nan 8.270 nan 0.000 0.439 19 I N 4.628 125.204 120.570 0.010 0.000 2.241 19 I HA 0.118 4.288 4.170 0.000 0.000 0.294 19 I C -0.108 176.026 176.117 0.027 0.000 1.145 19 I CA -0.176 61.139 61.300 0.025 0.000 1.261 19 I CB 0.420 38.422 38.000 0.002 0.000 1.475 19 I HN 0.122 nan 8.210 nan 0.000 0.533 20 V N 5.677 125.606 119.914 0.026 0.000 3.160 20 V HA 0.456 4.576 4.120 0.000 0.000 0.310 20 V C -0.287 175.767 176.094 -0.067 0.000 1.181 20 V CA -0.785 61.542 62.300 0.046 0.000 1.047 20 V CB 2.973 34.941 31.823 0.243 0.000 1.068 20 V HN 0.265 nan 8.190 nan 0.000 0.441 21 V N 0.725 120.522 119.914 -0.196 0.000 2.435 21 V HA 0.943 5.063 4.120 0.000 0.000 0.290 21 V C 0.086 175.995 176.094 -0.308 0.000 1.030 21 V CA 0.134 62.163 62.300 -0.452 0.000 0.881 21 V CB 0.745 31.844 31.823 -1.205 0.000 0.983 21 V HN 1.174 nan 8.190 nan 0.000 0.445 22 T N -0.276 114.141 114.554 -0.227 0.000 2.627 22 T HA 0.396 4.746 4.350 0.000 0.000 0.294 22 T C -1.802 172.846 174.700 -0.088 0.000 1.230 22 T CA -0.466 61.570 62.100 -0.107 0.000 1.084 22 T CB 1.898 70.773 68.868 0.012 0.000 1.693 22 T HN 0.734 nan 8.240 nan 0.000 0.465 23 D N 0.470 120.853 120.400 -0.029 0.000 2.408 23 D HA 0.502 5.142 4.640 0.000 0.000 0.243 23 D C 0.610 176.909 176.300 -0.002 0.000 1.075 23 D CA -0.398 53.594 54.000 -0.012 0.000 0.832 23 D CB 1.916 42.719 40.800 0.006 0.000 1.162 23 D HN 0.944 nan 8.370 nan 0.000 0.515 24 A N 4.404 127.223 122.820 -0.002 0.000 2.465 24 A HA -0.089 4.231 4.320 0.000 0.000 0.228 24 A C 1.019 178.607 177.584 0.007 0.000 1.790 24 A CA 0.859 52.898 52.037 0.003 0.000 1.763 24 A CB -0.586 18.417 19.000 0.006 0.000 0.712 24 A HN 0.688 nan 8.150 nan 0.000 0.657 25 R N -1.364 119.140 120.500 0.007 0.000 3.054 25 R HA 0.131 4.471 4.340 0.000 0.000 0.112 25 R C 0.218 176.524 176.300 0.009 0.000 0.821 25 R CA -0.849 55.257 56.100 0.009 0.000 2.011 25 R CB -0.056 30.250 30.300 0.011 0.000 1.632 25 R HN 0.282 nan 8.270 nan 0.000 0.493 26 R N 3.262 123.770 120.500 0.013 0.000 2.644 26 R HA -0.003 4.337 4.340 0.000 0.000 0.265 26 R C 0.068 176.374 176.300 0.009 0.000 0.985 26 R CA 0.754 56.864 56.100 0.017 0.000 1.097 26 R CB 0.225 30.544 30.300 0.031 0.000 0.931 26 R HN 0.130 nan 8.270 nan 0.000 0.419 27 K N 1.430 121.832 120.400 0.003 0.000 2.274 27 K HA -0.164 4.156 4.320 0.000 0.000 0.255 27 K C 1.498 178.093 176.600 -0.009 0.000 1.005 27 K CA 0.518 56.801 56.287 -0.007 0.000 0.864 27 K CB 0.207 32.697 32.500 -0.016 0.000 1.013 27 K HN 0.495 nan 8.250 nan 0.000 0.519 28 R N 0.191 120.681 120.500 -0.017 0.000 2.341 28 R HA -0.114 4.226 4.340 0.000 0.000 0.213 28 R C -0.264 176.022 176.300 -0.022 0.000 1.082 28 R CA 1.754 57.843 56.100 -0.018 0.000 1.017 28 R CB -0.003 30.279 30.300 -0.028 0.000 0.860 28 R HN 0.460 nan 8.270 nan 0.000 0.473 29 D N -0.472 119.911 120.400 -0.028 0.000 2.582 29 D HA 0.198 4.838 4.640 0.000 0.000 0.246 29 D C 0.140 176.424 176.300 -0.028 0.000 1.334 29 D CA 0.199 54.179 54.000 -0.033 0.000 0.805 29 D CB 0.746 41.498 40.800 -0.080 0.000 1.087 29 D HN 0.359 nan 8.370 nan 0.000 0.499 30 G N 0.743 109.543 108.800 0.000 0.000 2.699 30 G HA2 0.030 3.990 3.960 0.000 0.000 0.246 30 G HA3 0.030 3.990 3.960 0.000 0.000 0.246 30 G C 0.338 175.297 174.900 0.097 0.000 1.219 30 G CA -0.446 44.673 45.100 0.033 0.000 0.866 30 G HN 0.115 nan 8.290 nan 0.000 0.572 31 K N -0.287 120.191 120.400 0.129 0.000 2.586 31 K HA -0.031 4.289 4.320 0.000 0.000 0.280 31 K C -0.756 176.026 176.600 0.303 0.000 0.972 31 K CA 0.323 56.754 56.287 0.239 0.000 1.040 31 K CB 0.042 32.624 32.500 0.136 0.000 0.870 31 K HN 0.486 nan 8.250 nan 0.000 0.497 32 Y N 2.677 122.987 120.300 0.016 0.000 2.341 32 Y HA 0.324 4.874 4.550 0.000 0.000 0.338 32 Y C 0.739 176.621 175.900 -0.031 0.000 0.965 32 Y CA -1.804 56.285 58.100 -0.019 0.000 1.108 32 Y CB 0.196 38.647 38.460 -0.016 0.000 1.180 32 Y HN 0.518 nan 8.280 nan 0.000 0.458 33 I N 0.959 121.504 120.570 -0.041 0.000 2.479 33 I HA -0.223 3.947 4.170 0.000 0.000 0.258 33 I C 0.617 176.673 176.117 -0.102 0.000 1.165 33 I CA 1.730 62.978 61.300 -0.085 0.000 1.422 33 I CB 0.050 37.964 38.000 -0.145 0.000 1.087 33 I HN 0.661 nan 8.210 nan 0.000 0.441 34 E N 0.686 120.748 120.200 -0.232 0.000 2.748 34 E HA 0.105 4.455 4.350 0.000 0.000 0.320 34 E C -1.300 175.213 176.600 -0.145 0.000 0.996 34 E CA -0.586 55.713 56.400 -0.169 0.000 0.835 34 E CB 1.452 31.285 29.700 0.222 0.000 1.265 34 E HN -0.162 nan 8.360 nan 0.000 0.420 35 K N 4.642 124.923 120.400 -0.199 0.000 2.315 35 K HA 0.224 4.544 4.320 0.000 0.000 0.291 35 K C 0.500 177.164 176.600 0.107 0.000 1.074 35 K CA 0.065 56.437 56.287 0.141 0.000 0.936 35 K CB -0.412 32.218 32.500 0.217 0.000 1.049 35 K HN 0.502 nan 8.250 nan 0.000 0.471 36 I N 2.031 122.660 120.570 0.098 0.000 3.399 36 I HA 0.548 4.718 4.170 0.000 0.000 0.345 36 I C 0.343 176.454 176.117 -0.010 0.000 1.512 36 I CA -0.648 60.683 61.300 0.051 0.000 1.047 36 I CB 0.092 38.126 38.000 0.057 0.000 1.552 36 I HN 0.630 nan 8.210 nan 0.000 0.494 37 G N 2.058 110.836 108.800 -0.037 0.000 2.362 37 G HA2 0.145 4.105 3.960 0.000 0.000 0.656 37 G HA3 0.145 4.105 3.960 0.000 0.000 0.656 37 G C -1.625 173.217 174.900 -0.097 0.000 1.376 37 G CA -0.800 44.183 45.100 -0.194 0.000 0.971 37 G HN 0.441 nan 8.290 nan 0.000 0.636 38 Y N -1.301 119.019 120.300 0.033 0.000 2.421 38 Y HA 0.805 5.355 4.550 -0.000 0.000 0.339 38 Y C -0.990 174.973 175.900 0.105 0.000 0.996 38 Y CA -2.421 55.701 58.100 0.036 0.000 1.046 38 Y CB 1.518 39.990 38.460 0.019 0.000 1.226 38 Y HN 1.218 nan 8.280 nan 0.000 0.445 39 Y N 3.130 123.495 120.300 0.109 0.000 2.361 39 Y HA 0.590 5.140 4.550 -0.000 0.000 0.337 39 Y C -1.716 174.153 175.900 -0.051 0.000 0.965 39 Y CA -2.133 55.939 58.100 -0.047 0.000 1.091 39 Y CB 1.827 40.158 38.460 -0.215 0.000 1.182 39 Y HN 0.845 nan 8.280 nan 0.000 0.450 40 D N 7.529 127.863 120.400 -0.111 0.000 2.414 40 D HA 0.468 5.108 4.640 0.000 0.000 0.232 40 D C -2.592 173.520 176.300 -0.313 0.000 1.070 40 D CA -2.399 51.400 54.000 -0.336 0.000 0.839 40 D CB 2.391 43.147 40.800 -0.072 0.000 1.079 40 D HN 0.333 nan 8.370 nan 0.000 0.521 41 P HA 0.127 nan 4.420 nan 0.000 0.241 41 P C 0.684 178.023 177.300 0.066 0.000 1.191 41 P CA 0.366 63.335 63.100 -0.218 0.000 0.771 41 P CB 0.354 31.783 31.700 -0.451 0.000 0.929 42 R N -0.717 119.807 120.500 0.041 0.000 2.362 42 R HA 0.130 4.470 4.340 0.000 0.000 0.227 42 R C 0.631 177.021 176.300 0.150 0.000 0.905 42 R CA 0.134 56.281 56.100 0.078 0.000 1.067 42 R CB 0.045 30.351 30.300 0.010 0.000 1.078 42 R HN -0.086 nan 8.270 nan 0.000 0.516 43 K N -1.558 119.020 120.400 0.297 0.000 8.070 43 K HA -0.328 3.992 4.320 0.000 0.000 0.487 43 K C 1.183 177.879 176.600 0.161 0.000 0.363 43 K CA 2.487 58.990 56.287 0.360 0.000 1.957 43 K CB -2.025 30.536 32.500 0.101 0.000 0.676 43 K HN 0.273 nan 8.250 nan 0.000 0.908 44 T N -1.082 113.516 114.554 0.073 0.000 9.870 44 T HA -0.384 3.966 4.350 0.000 0.000 0.419 44 T C 0.601 175.326 174.700 0.041 0.000 1.442 44 T CA 3.143 65.270 62.100 0.046 0.000 2.446 44 T CB -2.002 66.899 68.868 0.055 0.000 2.959 44 T HN 1.106 nan 8.240 nan 0.000 1.178 45 T N -1.300 113.298 114.554 0.073 0.000 2.948 45 T HA 0.714 5.064 4.350 0.000 0.000 0.285 45 T C -1.153 173.564 174.700 0.028 0.000 1.019 45 T CA -1.118 61.023 62.100 0.067 0.000 1.013 45 T CB 2.055 70.993 68.868 0.117 0.000 1.117 45 T HN 0.215 nan 8.240 nan 0.000 0.533 46 P HA -0.063 nan 4.420 nan 0.000 0.210 46 P C 0.334 177.641 177.300 0.012 0.000 1.192 46 P CA 0.916 63.998 63.100 -0.028 0.000 0.913 46 P CB -0.261 31.440 31.700 0.002 0.000 0.774 47 D N 0.374 120.844 120.400 0.115 0.000 2.367 47 D HA -0.026 4.614 4.640 0.000 0.000 0.255 47 D C 0.597 177.128 176.300 0.385 0.000 1.300 47 D CA -0.345 53.800 54.000 0.241 0.000 0.959 47 D CB 0.027 40.957 40.800 0.217 0.000 1.064 47 D HN 0.230 nan 8.370 nan 0.000 0.509 48 W N 5.060 126.443 121.300 0.137 0.000 3.211 48 W HA 0.266 4.926 4.660 -0.000 0.000 0.292 48 W C -0.745 175.929 176.519 0.258 0.000 1.268 48 W CA -0.553 56.895 57.345 0.172 0.000 1.702 48 W CB -0.900 28.642 29.460 0.136 0.000 1.092 48 W HN 0.208 nan 8.180 nan 0.000 0.643 49 L N 1.043 122.512 121.223 0.409 0.000 2.545 49 L HA 0.568 4.908 4.340 0.000 0.000 0.258 49 L C -1.273 175.635 176.870 0.063 0.000 0.942 49 L CA -1.179 53.742 54.840 0.136 0.000 0.855 49 L CB 2.039 43.937 42.059 -0.269 0.000 1.374 49 L HN -0.092 nan 8.230 nan 0.000 0.411 50 K N 4.053 124.334 120.400 -0.198 0.000 2.604 50 K HA 0.651 4.971 4.320 0.000 0.000 0.247 50 K C -1.832 174.545 176.600 -0.373 0.000 0.956 50 K CA -0.558 55.492 56.287 -0.395 0.000 0.896 50 K CB 1.663 33.641 32.500 -0.869 0.000 1.131 50 K HN 0.535 nan 8.250 nan 0.000 0.440 51 V N 4.538 124.335 119.914 -0.196 0.000 2.233 51 V HA 0.025 4.145 4.120 0.000 0.000 0.261 51 V C -0.169 175.875 176.094 -0.083 0.000 1.076 51 V CA -0.880 61.340 62.300 -0.134 0.000 1.001 51 V CB 0.380 32.144 31.823 -0.099 0.000 1.206 51 V HN 0.823 nan 8.190 nan 0.000 0.468 52 D N 2.531 122.879 120.400 -0.088 0.000 2.877 52 D HA -0.107 4.533 4.640 0.000 0.000 0.220 52 D C 1.286 177.583 176.300 -0.004 0.000 1.089 52 D CA 0.932 54.911 54.000 -0.034 0.000 0.811 52 D CB 1.587 42.379 40.800 -0.013 0.000 1.162 52 D HN 0.323 nan 8.370 nan 0.000 0.513 53 V N 2.118 122.034 119.914 0.002 0.000 2.283 53 V HA -0.104 4.016 4.120 0.000 0.000 0.243 53 V C 2.195 178.301 176.094 0.020 0.000 1.039 53 V CA 1.584 63.890 62.300 0.010 0.000 1.016 53 V CB -1.010 30.817 31.823 0.007 0.000 0.650 53 V HN 0.575 nan 8.190 nan 0.000 0.449 54 E N 1.154 121.368 120.200 0.024 0.000 1.996 54 E HA -0.192 4.158 4.350 0.000 0.000 0.197 54 E C 2.394 179.043 176.600 0.081 0.000 1.002 54 E CA 1.549 57.972 56.400 0.038 0.000 0.840 54 E CB -0.610 29.108 29.700 0.030 0.000 0.786 54 E HN 0.283 nan 8.360 nan 0.000 0.469 55 R N 0.345 120.895 120.500 0.084 0.000 2.227 55 R HA -0.293 4.047 4.340 0.000 0.000 0.259 55 R C 2.146 178.599 176.300 0.254 0.000 1.139 55 R CA 1.665 57.845 56.100 0.134 0.000 0.969 55 R CB -1.306 29.066 30.300 0.120 0.000 0.903 55 R HN 0.384 nan 8.270 nan 0.000 0.452 56 A N 1.252 124.183 122.820 0.184 0.000 1.829 56 A HA -0.217 4.103 4.320 0.000 0.000 0.216 56 A C 2.186 179.877 177.584 0.177 0.000 1.207 56 A CA 1.662 53.807 52.037 0.180 0.000 0.622 56 A CB -0.543 18.505 19.000 0.080 0.000 0.846 56 A HN 0.214 nan 8.150 nan 0.000 0.447 57 R N -1.510 119.037 120.500 0.078 0.000 2.196 57 R HA -0.265 4.075 4.340 0.000 0.000 0.244 57 R C 2.004 178.339 176.300 0.059 0.000 1.121 57 R CA 2.279 58.389 56.100 0.017 0.000 0.930 57 R CB -1.654 28.636 30.300 -0.016 0.000 0.890 57 R HN 0.739 nan 8.270 nan 0.000 0.435 58 Y N 0.081 120.376 120.300 -0.009 0.000 1.940 58 Y HA -0.345 4.205 4.550 0.000 0.000 0.250 58 Y C 2.365 178.262 175.900 -0.004 0.000 1.132 58 Y CA 1.973 60.034 58.100 -0.065 0.000 1.079 58 Y CB -1.274 37.081 38.460 -0.175 0.000 0.940 58 Y HN 0.135 nan 8.280 nan 0.000 0.490 59 W N 0.418 122.092 121.300 0.623 0.000 2.280 59 W HA -0.372 4.288 4.660 -0.000 0.000 0.332 59 W C 2.608 179.178 176.519 0.086 0.000 1.300 59 W CA 2.179 59.781 57.345 0.428 0.000 1.274 59 W CB -1.020 28.570 29.460 0.216 0.000 1.141 59 W HN 0.211 nan 8.180 nan 0.000 0.474 60 L N 0.622 122.018 121.223 0.287 0.000 2.054 60 L HA -0.428 3.912 4.340 0.000 0.000 0.220 60 L C 2.664 179.542 176.870 0.015 0.000 1.081 60 L CA 1.918 56.818 54.840 0.100 0.000 0.780 60 L CB -1.936 40.126 42.059 0.005 0.000 0.893 60 L HN 0.171 nan 8.230 nan 0.000 0.438 61 S N 0.246 115.889 115.700 -0.096 0.000 2.327 61 S HA -0.267 4.203 4.470 0.000 0.000 0.374 61 S C 1.031 175.558 174.600 -0.121 0.000 1.025 61 S CA 1.368 59.439 58.200 -0.216 0.000 2.076 61 S CB -1.910 60.958 63.200 -0.554 0.000 1.611 61 S HN 0.248 nan 8.310 nan 0.000 0.473 62 V N 0.870 120.711 119.914 -0.122 0.000 2.901 62 V HA 0.477 4.597 4.120 0.000 0.000 0.307 62 V C 1.757 177.883 176.094 0.054 0.000 1.084 62 V CA -0.285 62.006 62.300 -0.014 0.000 1.184 62 V CB -0.759 31.088 31.823 0.039 0.000 0.941 62 V HN 0.842 nan 8.190 nan 0.000 0.493 63 G N 2.558 111.387 108.800 0.047 0.000 3.305 63 G HA2 0.141 4.101 3.960 0.000 0.000 0.203 63 G HA3 0.141 4.101 3.960 0.000 0.000 0.203 63 G C 0.695 175.642 174.900 0.078 0.000 1.168 63 G CA 0.240 45.372 45.100 0.053 0.000 1.411 63 G HN 1.613 nan 8.290 nan 0.000 0.524 64 A N -0.073 122.820 122.820 0.122 0.000 2.540 64 A HA 0.351 4.671 4.320 0.000 0.000 0.264 64 A C 0.635 178.257 177.584 0.062 0.000 1.080 64 A CA 0.201 52.304 52.037 0.111 0.000 0.776 64 A CB 0.114 19.217 19.000 0.172 0.000 1.011 64 A HN 0.517 nan 8.150 nan 0.000 0.514 65 Q N 2.557 122.381 119.800 0.040 0.000 2.312 65 Q HA 0.611 4.951 4.340 0.000 0.000 0.236 65 Q C -2.397 173.620 176.000 0.028 0.000 0.965 65 Q CA -1.029 54.795 55.803 0.036 0.000 0.894 65 Q CB 1.471 30.227 28.738 0.030 0.000 1.225 65 Q HN 0.583 nan 8.270 nan 0.000 0.478 66 P HA 0.269 nan 4.420 nan 0.000 0.314 66 P C -1.200 176.118 177.300 0.029 0.000 1.401 66 P CA -0.662 62.459 63.100 0.034 0.000 1.175 66 P CB 1.926 33.663 31.700 0.060 0.000 1.676 67 T N 1.318 115.886 114.554 0.022 0.000 2.856 67 T HA -0.022 4.328 4.350 0.000 0.000 0.329 67 T C 1.084 175.793 174.700 0.016 0.000 1.094 67 T CA 0.690 62.803 62.100 0.022 0.000 1.112 67 T CB -0.025 68.861 68.868 0.030 0.000 1.009 67 T HN 0.420 nan 8.240 nan 0.000 0.550 68 D N 1.245 121.650 120.400 0.009 0.000 2.096 68 D HA -0.093 4.547 4.640 0.000 0.000 0.200 68 D C 2.385 178.672 176.300 -0.022 0.000 0.980 68 D CA 2.090 56.087 54.000 -0.006 0.000 0.860 68 D CB -0.687 40.108 40.800 -0.008 0.000 1.005 68 D HN 0.753 nan 8.370 nan 0.000 0.449 69 T N -0.339 114.200 114.554 -0.024 0.000 2.795 69 T HA -0.269 4.081 4.350 0.000 0.000 0.266 69 T C 1.817 176.481 174.700 -0.061 0.000 1.056 69 T CA 1.649 63.718 62.100 -0.052 0.000 1.141 69 T CB -0.688 68.161 68.868 -0.030 0.000 0.840 69 T HN 0.213 nan 8.240 nan 0.000 0.493 70 A N 3.152 125.961 122.820 -0.020 0.000 1.827 70 A HA -0.153 4.167 4.320 0.000 0.000 0.215 70 A C 2.418 180.002 177.584 -0.000 0.000 1.212 70 A CA 2.310 54.343 52.037 -0.007 0.000 0.624 70 A CB -1.003 18.007 19.000 0.017 0.000 0.853 70 A HN 0.610 nan 8.150 nan 0.000 0.450 71 R N -0.091 120.432 120.500 0.038 0.000 2.134 71 R HA -0.278 4.062 4.340 0.000 0.000 0.248 71 R C 2.331 178.617 176.300 -0.024 0.000 1.143 71 R CA 2.262 58.425 56.100 0.105 0.000 0.957 71 R CB -0.685 29.677 30.300 0.103 0.000 0.867 71 R HN 0.577 nan 8.270 nan 0.000 0.441 72 R N 0.938 121.373 120.500 -0.108 0.000 2.122 72 R HA -0.170 4.170 4.340 0.000 0.000 0.236 72 R C 2.387 178.578 176.300 -0.182 0.000 1.129 72 R CA 2.305 58.299 56.100 -0.177 0.000 0.925 72 R CB -0.603 29.607 30.300 -0.149 0.000 0.850 72 R HN 0.457 nan 8.270 nan 0.000 0.431 73 L N 0.950 122.055 121.223 -0.198 0.000 2.265 73 L HA -0.146 4.194 4.340 0.000 0.000 0.215 73 L C 2.641 179.426 176.870 -0.141 0.000 1.117 73 L CA 0.675 55.357 54.840 -0.264 0.000 0.782 73 L CB -0.372 41.427 42.059 -0.433 0.000 0.914 73 L HN 0.391 nan 8.230 nan 0.000 0.441 74 L N -0.398 120.806 121.223 -0.033 0.000 2.027 74 L HA -0.229 4.111 4.340 0.000 0.000 0.206 74 L C 2.938 179.937 176.870 0.214 0.000 1.074 74 L CA 1.297 56.203 54.840 0.110 0.000 0.745 74 L CB -0.343 41.861 42.059 0.240 0.000 0.898 74 L HN 0.285 nan 8.230 nan 0.000 0.433 75 R N -0.348 120.224 120.500 0.119 0.000 2.066 75 R HA -0.217 4.123 4.340 0.000 0.000 0.232 75 R C 2.223 178.520 176.300 -0.004 0.000 1.131 75 R CA 1.691 57.797 56.100 0.009 0.000 0.955 75 R CB -0.313 29.567 30.300 -0.700 0.000 0.851 75 R HN 0.447 nan 8.270 nan 0.000 0.432 76 Q N 0.170 119.920 119.800 -0.084 0.000 1.998 76 Q HA -0.261 4.079 4.340 0.000 0.000 0.209 76 Q C 1.887 177.877 176.000 -0.016 0.000 1.002 76 Q CA 2.446 58.210 55.803 -0.066 0.000 0.858 76 Q CB -0.293 28.373 28.738 -0.119 0.000 0.932 76 Q HN 0.412 nan 8.270 nan 0.000 0.416 77 A N 0.032 122.837 122.820 -0.025 0.000 1.873 77 A HA -0.126 4.194 4.320 0.000 0.000 0.219 77 A C 1.216 178.822 177.584 0.036 0.000 1.269 77 A CA 2.258 54.293 52.037 -0.003 0.000 0.671 77 A CB -1.167 17.830 19.000 -0.005 0.000 0.842 77 A HN 0.908 nan 8.150 nan 0.000 0.460 78 G N -3.818 105.031 108.800 0.081 0.000 2.648 78 G HA2 0.376 4.336 3.960 0.000 0.000 0.317 78 G HA3 0.376 4.336 3.960 0.000 0.000 0.317 78 G C -0.434 174.526 174.900 0.100 0.000 1.216 78 G CA -0.155 45.002 45.100 0.096 0.000 1.210 78 G HN 1.300 nan 8.290 nan 0.000 0.583 79 V N 0.407 120.425 119.914 0.175 0.000 3.623 79 V HA 0.290 4.410 4.120 0.000 0.000 0.283 79 V C 0.925 176.878 176.094 -0.235 0.000 1.643 79 V CA 0.274 62.567 62.300 -0.013 0.000 1.121 79 V CB -0.581 31.229 31.823 -0.023 0.000 0.933 79 V HN 0.600 nan 8.190 nan 0.000 0.420 80 F N -0.365 119.579 119.950 -0.010 0.000 2.819 80 F HA 0.404 4.931 4.527 0.000 0.000 0.325 80 F C 1.312 177.108 175.800 -0.008 0.000 1.041 80 F CA -0.609 57.386 58.000 -0.009 0.000 1.184 80 F CB 0.358 39.351 39.000 -0.013 0.000 1.019 80 F HN -0.127 nan 8.300 nan 0.000 0.590 81 R N 3.246 123.852 120.500 0.177 0.000 3.097 81 R HA -0.053 4.287 4.340 0.000 0.000 0.212 81 R C 1.645 177.981 176.300 0.060 0.000 1.651 81 R CA 0.029 56.187 56.100 0.096 0.000 1.134 81 R CB -0.212 30.128 30.300 0.066 0.000 1.241 81 R HN 0.501 nan 8.270 nan 0.000 0.640 82 Q N 1.476 121.311 119.800 0.058 0.000 2.297 82 Q HA -0.173 4.167 4.340 0.000 0.000 0.208 82 Q C -0.232 175.779 176.000 0.019 0.000 0.981 82 Q CA 0.661 56.481 55.803 0.028 0.000 0.876 82 Q CB -0.026 28.729 28.738 0.028 0.000 0.921 82 Q HN 0.456 nan 8.270 nan 0.000 0.446 83 E N 0.000 120.214 120.200 0.023 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.410 56.400 0.016 0.000 0.976 83 E CB 0.000 29.710 29.700 0.016 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440