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 2w5j_1_A DATA FIRST_RESID 2 DATA SEQUENCE NPLIAAASVI AAGLAVGLAS IGPGVGQGTA AGQAVEGIAR QPEAEGKIRG DATA SEQUENCE TLLLSLAFME ALTIYGLVVA LALLFANP 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 N HA 0.000 nan 4.740 nan 0.000 0.000 2 N C 0.000 175.505 175.510 -0.008 0.000 0.000 2 N CA 0.000 53.046 53.050 -0.006 0.000 0.000 2 N CB 0.000 38.484 38.487 -0.005 0.000 0.000 3 P HA 0.102 nan 4.420 nan 0.000 0.222 3 P C 2.012 179.307 177.300 -0.009 0.000 1.147 3 P CA 2.416 65.511 63.100 -0.008 0.000 0.790 3 P CB -0.697 31.000 31.700 -0.005 0.000 0.780 4 L N -0.774 120.445 121.223 -0.008 0.000 1.994 4 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 4 L C 2.681 179.545 176.870 -0.010 0.000 1.071 4 L CA 2.339 57.174 54.840 -0.008 0.000 0.745 4 L CB -2.215 39.841 42.059 -0.006 0.000 0.892 4 L HN -0.090 nan 8.230 nan 0.000 0.431 5 I N -0.076 120.488 120.570 -0.010 0.000 2.368 5 I HA 0.171 4.340 4.170 -0.001 0.000 0.238 5 I C 2.970 179.079 176.117 -0.014 0.000 1.076 5 I CA 1.298 62.592 61.300 -0.011 0.000 1.397 5 I CB -1.024 36.971 38.000 -0.009 0.000 1.141 5 I HN 0.226 nan 8.210 nan 0.000 0.430 6 A N 0.743 123.555 122.820 -0.014 0.000 2.032 6 A HA -0.140 4.179 4.320 -0.001 0.000 0.221 6 A C 2.383 179.952 177.584 -0.024 0.000 1.165 6 A CA 2.045 54.072 52.037 -0.017 0.000 0.645 6 A CB -1.081 17.910 19.000 -0.014 0.000 0.807 6 A HN 0.435 nan 8.150 nan 0.000 0.453 7 A N -0.044 122.762 122.820 -0.023 0.000 1.822 7 A HA 0.217 4.537 4.320 -0.001 0.000 0.214 7 A C 2.560 180.123 177.584 -0.035 0.000 1.245 7 A CA 2.132 54.151 52.037 -0.031 0.000 0.608 7 A CB -1.516 17.469 19.000 -0.025 0.000 0.896 7 A HN 1.273 nan 8.150 nan 0.000 0.457 8 A N -0.589 122.215 122.820 -0.027 0.000 1.954 8 A HA -0.276 4.044 4.320 -0.001 0.000 0.222 8 A C 2.496 180.063 177.584 -0.028 0.000 1.199 8 A CA 3.030 55.052 52.037 -0.026 0.000 0.657 8 A CB -1.357 17.632 19.000 -0.018 0.000 0.823 8 A HN 0.858 nan 8.150 nan 0.000 0.463 9 S N -0.431 115.255 115.700 -0.025 0.000 2.365 9 S HA -0.221 4.249 4.470 -0.001 0.000 0.221 9 S C 2.090 176.671 174.600 -0.031 0.000 1.037 9 S CA 3.131 61.316 58.200 -0.024 0.000 1.060 9 S CB -1.164 62.025 63.200 -0.020 0.000 0.974 9 S HN 1.285 nan 8.310 nan 0.000 0.427 10 V N 0.722 120.612 119.914 -0.040 0.000 2.453 10 V HA -0.133 3.987 4.120 -0.001 0.000 0.252 10 V C 2.281 178.337 176.094 -0.064 0.000 1.068 10 V CA 1.791 64.060 62.300 -0.053 0.000 1.070 10 V CB -1.057 30.725 31.823 -0.069 0.000 0.664 10 V HN 0.508 nan 8.190 nan 0.000 0.461 11 I N 1.245 121.777 120.570 -0.064 0.000 2.072 11 I HA -0.143 4.026 4.170 -0.001 0.000 0.235 11 I C 2.998 179.090 176.117 -0.043 0.000 1.058 11 I CA 2.054 63.316 61.300 -0.064 0.000 1.320 11 I CB -1.667 36.299 38.000 -0.056 0.000 1.047 11 I HN 0.419 nan 8.210 nan 0.000 0.397 12 A N 1.142 123.943 122.820 -0.031 0.000 1.863 12 A HA -0.307 4.012 4.320 -0.001 0.000 0.218 12 A C 2.530 180.103 177.584 -0.020 0.000 1.233 12 A CA 3.180 55.205 52.037 -0.021 0.000 0.655 12 A CB -1.376 17.614 19.000 -0.017 0.000 0.839 12 A HN 0.504 nan 8.150 nan 0.000 0.454 13 A N -0.944 121.863 122.820 -0.020 0.000 1.997 13 A HA 0.008 4.328 4.320 -0.001 0.000 0.221 13 A C 2.445 180.019 177.584 -0.017 0.000 1.172 13 A CA 2.394 54.422 52.037 -0.016 0.000 0.645 13 A CB -1.601 17.389 19.000 -0.016 0.000 0.813 13 A HN 1.007 nan 8.150 nan 0.000 0.454 14 G N -0.351 108.431 108.800 -0.029 0.000 2.511 14 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.216 14 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.216 14 G C 1.652 176.542 174.900 -0.017 0.000 1.218 14 G CA 2.460 47.540 45.100 -0.032 0.000 0.788 14 G HN 1.241 nan 8.290 nan 0.000 0.560 15 L N 0.284 121.496 121.223 -0.017 0.000 2.362 15 L HA 0.618 4.957 4.340 -0.001 0.000 0.219 15 L C 2.787 179.656 176.870 -0.001 0.000 1.134 15 L CA 2.116 56.952 54.840 -0.007 0.000 0.807 15 L CB -1.543 40.511 42.059 -0.008 0.000 0.927 15 L HN 0.589 nan 8.230 nan 0.000 0.447 16 A N -0.863 121.955 122.820 -0.003 0.000 2.223 16 A HA 0.415 4.734 4.320 -0.001 0.000 0.222 16 A C 1.008 178.596 177.584 0.007 0.000 1.317 16 A CA 0.863 52.901 52.037 0.001 0.000 0.985 16 A CB -0.660 18.340 19.000 -0.000 0.000 0.858 16 A HN 0.746 nan 8.150 nan 0.000 0.496 17 V N -0.444 119.475 119.914 0.009 0.000 2.727 17 V HA 0.297 4.416 4.120 -0.001 0.000 0.336 17 V C 1.182 177.286 176.094 0.017 0.000 1.228 17 V CA 0.449 62.759 62.300 0.017 0.000 1.270 17 V CB 0.550 32.387 31.823 0.024 0.000 1.486 17 V HN 0.492 nan 8.190 nan 0.000 0.638 18 G N -0.285 108.522 108.800 0.011 0.000 3.651 18 G HA2 0.241 4.201 3.960 -0.001 0.000 0.279 18 G HA3 0.241 4.201 3.960 -0.001 0.000 0.279 18 G C 0.854 175.757 174.900 0.006 0.000 1.024 18 G CA 0.013 45.118 45.100 0.009 0.000 0.813 18 G HN 0.482 nan 8.290 nan 0.000 0.518 19 L N 0.056 121.283 121.223 0.007 0.000 2.375 19 L HA 0.158 4.497 4.340 -0.001 0.000 0.215 19 L C 2.950 179.821 176.870 0.003 0.000 1.108 19 L CA 0.767 55.610 54.840 0.005 0.000 0.830 19 L CB -0.215 41.849 42.059 0.008 0.000 0.959 19 L HN 0.223 nan 8.230 nan 0.000 0.457 20 A N 0.316 123.140 122.820 0.006 0.000 2.076 20 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 20 A C 2.575 180.151 177.584 -0.013 0.000 1.160 20 A CA 1.963 53.999 52.037 -0.002 0.000 0.653 20 A CB -0.440 18.565 19.000 0.009 0.000 0.801 20 A HN 0.432 nan 8.150 nan 0.000 0.455 21 S N -0.345 115.352 115.700 -0.006 0.000 2.357 21 S HA -0.054 4.415 4.470 -0.001 0.000 0.221 21 S C 2.072 176.664 174.600 -0.012 0.000 1.031 21 S CA 1.709 59.903 58.200 -0.009 0.000 0.982 21 S CB -0.957 62.241 63.200 -0.004 0.000 0.853 21 S HN 1.043 nan 8.310 nan 0.000 0.458 22 I N 2.067 122.632 120.570 -0.009 0.000 2.053 22 I HA 0.053 4.222 4.170 -0.001 0.000 0.227 22 I C 2.879 178.989 176.117 -0.013 0.000 1.017 22 I CA 2.504 63.799 61.300 -0.009 0.000 1.315 22 I CB -2.308 35.689 38.000 -0.005 0.000 1.036 22 I HN 0.531 nan 8.210 nan 0.000 0.386 23 G N 0.908 109.700 108.800 -0.013 0.000 2.672 23 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.218 23 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.218 23 G C 0.243 175.129 174.900 -0.023 0.000 1.238 23 G CA 1.652 46.742 45.100 -0.016 0.000 0.791 23 G HN 0.567 nan 8.290 nan 0.000 0.606 24 P HA -0.088 nan 4.420 nan 0.000 0.213 24 P C 2.202 179.481 177.300 -0.036 0.000 1.170 24 P CA 1.975 65.050 63.100 -0.041 0.000 0.902 24 P CB -0.695 30.974 31.700 -0.052 0.000 0.789 25 G N -0.187 108.596 108.800 -0.029 0.000 2.679 25 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.222 25 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.222 25 G C 1.716 176.602 174.900 -0.023 0.000 1.164 25 G CA 1.557 46.643 45.100 -0.023 0.000 0.769 25 G HN 0.201 nan 8.290 nan 0.000 0.610 26 V N 1.465 121.366 119.914 -0.021 0.000 2.237 26 V HA -0.056 4.063 4.120 -0.001 0.000 0.245 26 V C 3.045 179.124 176.094 -0.024 0.000 1.046 26 V CA 2.301 64.590 62.300 -0.019 0.000 1.007 26 V CB -1.202 30.612 31.823 -0.015 0.000 0.638 26 V HN 0.547 nan 8.190 nan 0.000 0.445 27 G N -1.189 107.594 108.800 -0.028 0.000 2.942 27 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.199 27 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.199 27 G C 1.644 176.517 174.900 -0.045 0.000 1.440 27 G CA 2.341 47.420 45.100 -0.035 0.000 0.815 27 G HN 0.591 nan 8.290 nan 0.000 0.675 28 Q N -0.522 119.242 119.800 -0.060 0.000 2.208 28 Q HA -0.277 4.062 4.340 -0.001 0.000 0.219 28 Q C 3.008 178.976 176.000 -0.053 0.000 1.027 28 Q CA 3.573 59.334 55.803 -0.070 0.000 0.925 28 Q CB -1.855 26.838 28.738 -0.075 0.000 1.006 28 Q HN 1.192 nan 8.270 nan 0.000 0.415 29 G N -0.154 108.622 108.800 -0.041 0.000 2.485 29 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.221 29 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.221 29 G C 1.881 176.764 174.900 -0.029 0.000 1.115 29 G CA 2.759 47.840 45.100 -0.031 0.000 0.751 29 G HN 1.099 nan 8.290 nan 0.000 0.567 30 T N -1.193 113.343 114.554 -0.030 0.000 2.809 30 T HA 0.283 4.633 4.350 -0.001 0.000 0.260 30 T C 2.619 177.301 174.700 -0.031 0.000 1.039 30 T CA 1.649 63.733 62.100 -0.027 0.000 1.141 30 T CB -0.470 68.384 68.868 -0.025 0.000 0.869 30 T HN 0.351 nan 8.240 nan 0.000 0.437 31 A N 2.515 125.311 122.820 -0.040 0.000 1.859 31 A HA 0.138 4.457 4.320 -0.001 0.000 0.217 31 A C 2.909 180.469 177.584 -0.041 0.000 1.198 31 A CA 2.807 54.816 52.037 -0.047 0.000 0.629 31 A CB -1.702 17.257 19.000 -0.068 0.000 0.830 31 A HN 0.914 nan 8.150 nan 0.000 0.446 32 A N -0.724 122.071 122.820 -0.042 0.000 1.869 32 A HA -0.032 4.288 4.320 -0.001 0.000 0.218 32 A C 2.578 180.146 177.584 -0.026 0.000 1.203 32 A CA 2.644 54.660 52.037 -0.034 0.000 0.638 32 A CB -1.729 17.252 19.000 -0.032 0.000 0.831 32 A HN 1.031 nan 8.150 nan 0.000 0.450 33 G N -1.888 106.898 108.800 -0.024 0.000 2.491 33 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.218 33 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.218 33 G C 1.726 176.615 174.900 -0.018 0.000 1.180 33 G CA 2.466 47.555 45.100 -0.019 0.000 0.774 33 G HN 0.991 nan 8.290 nan 0.000 0.562 34 Q N -0.107 119.681 119.800 -0.020 0.000 2.291 34 Q HA 0.431 4.771 4.340 -0.001 0.000 0.205 34 Q C 2.690 178.679 176.000 -0.017 0.000 0.970 34 Q CA 2.011 57.804 55.803 -0.017 0.000 0.876 34 Q CB -0.547 28.180 28.738 -0.018 0.000 0.935 34 Q HN 0.763 nan 8.270 nan 0.000 0.455 35 A N -0.391 122.416 122.820 -0.020 0.000 1.878 35 A HA 0.130 4.449 4.320 -0.001 0.000 0.213 35 A C 2.476 180.051 177.584 -0.015 0.000 1.192 35 A CA 1.283 53.309 52.037 -0.019 0.000 0.619 35 A CB -0.587 18.399 19.000 -0.024 0.000 0.837 35 A HN 0.734 nan 8.150 nan 0.000 0.446 36 V N 0.479 120.384 119.914 -0.016 0.000 2.392 36 V HA -0.227 3.892 4.120 -0.001 0.000 0.249 36 V C 2.811 178.899 176.094 -0.011 0.000 1.059 36 V CA 3.159 65.451 62.300 -0.013 0.000 1.051 36 V CB -0.704 31.111 31.823 -0.013 0.000 0.658 36 V HN 0.750 nan 8.190 nan 0.000 0.455 37 E N -0.407 119.786 120.200 -0.011 0.000 2.028 37 E HA -0.095 4.254 4.350 -0.001 0.000 0.190 37 E C 2.245 178.840 176.600 -0.008 0.000 0.984 37 E CA 1.450 57.845 56.400 -0.009 0.000 0.800 37 E CB -1.689 28.006 29.700 -0.009 0.000 0.758 37 E HN 0.726 nan 8.360 nan 0.000 0.448 38 G N 0.911 109.706 108.800 -0.009 0.000 2.513 38 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.219 38 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.219 38 G C 1.663 176.559 174.900 -0.007 0.000 1.160 38 G CA 1.389 46.485 45.100 -0.008 0.000 0.767 38 G HN 0.422 nan 8.290 nan 0.000 0.571 39 I N 2.087 122.652 120.570 -0.008 0.000 2.286 39 I HA -0.116 4.054 4.170 -0.001 0.000 0.248 39 I C 3.265 179.378 176.117 -0.006 0.000 1.115 39 I CA 0.726 62.021 61.300 -0.007 0.000 1.392 39 I CB -1.497 36.498 38.000 -0.008 0.000 1.065 39 I HN 0.268 nan 8.210 nan 0.000 0.418 40 A N 0.684 123.500 122.820 -0.006 0.000 1.917 40 A HA -0.278 4.042 4.320 -0.001 0.000 0.219 40 A C 2.584 180.165 177.584 -0.005 0.000 1.182 40 A CA 2.145 54.178 52.037 -0.005 0.000 0.633 40 A CB -0.673 18.324 19.000 -0.006 0.000 0.819 40 A HN 0.370 nan 8.150 nan 0.000 0.448 41 R N -0.984 119.513 120.500 -0.005 0.000 2.070 41 R HA -0.072 4.267 4.340 -0.001 0.000 0.227 41 R C 0.112 176.410 176.300 -0.003 0.000 1.147 41 R CA 1.513 57.610 56.100 -0.004 0.000 0.924 41 R CB -0.125 30.173 30.300 -0.004 0.000 0.827 41 R HN 0.487 nan 8.270 nan 0.000 0.431 42 Q N -0.300 119.498 119.800 -0.004 0.000 2.506 42 Q HA 0.220 4.559 4.340 -0.001 0.000 0.242 42 Q C -2.139 173.859 176.000 -0.003 0.000 1.060 42 Q CA -1.605 54.197 55.803 -0.003 0.000 0.826 42 Q CB 1.980 30.717 28.738 -0.003 0.000 1.169 42 Q HN 0.207 nan 8.270 nan 0.000 0.521 43 P HA -0.108 nan 4.420 nan 0.000 0.226 43 P C 0.813 178.112 177.300 -0.003 0.000 1.153 43 P CA 1.042 64.140 63.100 -0.003 0.000 0.777 43 P CB 0.428 32.127 31.700 -0.003 0.000 0.794 44 E N -0.264 119.935 120.200 -0.002 0.000 2.481 44 E HA 0.180 4.529 4.350 -0.001 0.000 0.195 44 E C 1.855 178.454 176.600 -0.002 0.000 1.047 44 E CA 0.892 57.291 56.400 -0.002 0.000 0.867 44 E CB -1.119 28.580 29.700 -0.001 0.000 0.858 44 E HN 0.285 nan 8.360 nan 0.000 0.513 45 A N 0.279 123.098 122.820 -0.002 0.000 2.238 45 A HA 0.203 4.523 4.320 -0.001 0.000 0.210 45 A C 1.255 178.837 177.584 -0.003 0.000 1.179 45 A CA 0.391 52.426 52.037 -0.002 0.000 0.827 45 A CB -0.036 18.962 19.000 -0.003 0.000 0.856 45 A HN 0.498 nan 8.150 nan 0.000 0.488 46 E N -0.617 119.581 120.200 -0.004 0.000 2.492 46 E HA 0.200 4.549 4.350 -0.001 0.000 0.266 46 E C 1.390 177.988 176.600 -0.004 0.000 1.047 46 E CA 0.937 57.334 56.400 -0.005 0.000 0.968 46 E CB 0.099 29.796 29.700 -0.005 0.000 0.960 46 E HN 0.636 nan 8.360 nan 0.000 0.452 47 G N 2.969 111.766 108.800 -0.005 0.000 3.909 47 G HA2 -0.512 3.448 3.960 -0.001 0.000 0.218 47 G HA3 -0.512 3.448 3.960 -0.001 0.000 0.218 47 G C 1.335 176.233 174.900 -0.004 0.000 1.404 47 G CA 1.460 46.557 45.100 -0.004 0.000 0.905 47 G HN 0.815 nan 8.290 nan 0.000 0.589 48 K N 0.096 120.495 120.400 -0.002 0.000 2.228 48 K HA 0.269 4.588 4.320 -0.001 0.000 0.205 48 K C 3.480 180.078 176.600 -0.004 0.000 1.045 48 K CA 3.694 59.980 56.287 -0.002 0.000 0.931 48 K CB -1.259 31.241 32.500 -0.001 0.000 0.727 48 K HN 2.058 nan 8.250 nan 0.000 0.458 49 I N 0.898 121.464 120.570 -0.006 0.000 2.201 49 I HA 0.007 4.176 4.170 -0.001 0.000 0.233 49 I C 2.584 178.693 176.117 -0.014 0.000 1.067 49 I CA 1.712 63.006 61.300 -0.010 0.000 1.354 49 I CB -1.154 36.840 38.000 -0.011 0.000 1.108 49 I HN 0.477 nan 8.210 nan 0.000 0.411 50 R N 0.725 121.217 120.500 -0.013 0.000 2.134 50 R HA -0.219 4.121 4.340 -0.001 0.000 0.248 50 R C 2.489 178.780 176.300 -0.016 0.000 1.143 50 R CA 1.753 57.843 56.100 -0.016 0.000 0.957 50 R CB -1.160 29.133 30.300 -0.012 0.000 0.867 50 R HN 0.748 nan 8.270 nan 0.000 0.441 51 G N -0.254 108.541 108.800 -0.009 0.000 2.545 51 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.222 51 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.222 51 G C 1.238 176.134 174.900 -0.007 0.000 1.126 51 G CA 1.747 46.845 45.100 -0.003 0.000 0.754 51 G HN 0.371 nan 8.290 nan 0.000 0.583 52 T N 0.455 115.001 114.554 -0.014 0.000 2.901 52 T HA 0.090 4.440 4.350 -0.001 0.000 0.252 52 T C 2.266 176.932 174.700 -0.056 0.000 1.035 52 T CA 0.618 62.703 62.100 -0.024 0.000 1.142 52 T CB -0.242 68.615 68.868 -0.019 0.000 0.869 52 T HN 0.213 nan 8.240 nan 0.000 0.442 53 L N 1.322 122.515 121.223 -0.051 0.000 1.976 53 L HA -0.187 4.152 4.340 -0.001 0.000 0.223 53 L C 2.284 179.102 176.870 -0.086 0.000 1.081 53 L CA 1.812 56.612 54.840 -0.067 0.000 0.784 53 L CB -0.596 41.435 42.059 -0.047 0.000 0.896 53 L HN 0.202 nan 8.230 nan 0.000 0.438 54 L N -0.791 120.397 121.223 -0.060 0.000 1.990 54 L HA -0.266 4.073 4.340 -0.001 0.000 0.213 54 L C 2.652 179.476 176.870 -0.076 0.000 1.072 54 L CA 1.567 56.374 54.840 -0.055 0.000 0.755 54 L CB -0.888 41.156 42.059 -0.025 0.000 0.889 54 L HN 0.477 nan 8.230 nan 0.000 0.432 55 L N -0.489 120.699 121.223 -0.058 0.000 1.997 55 L HA -0.271 4.068 4.340 -0.001 0.000 0.216 55 L C 2.530 179.243 176.870 -0.261 0.000 1.074 55 L CA 2.316 57.129 54.840 -0.046 0.000 0.763 55 L CB -0.675 41.388 42.059 0.007 0.000 0.890 55 L HN 0.173 nan 8.230 nan 0.000 0.434 56 S N -0.319 115.182 115.700 -0.332 0.000 2.336 56 S HA -0.145 4.324 4.470 -0.001 0.000 0.214 56 S C 1.843 176.124 174.600 -0.532 0.000 1.032 56 S CA 1.328 59.182 58.200 -0.577 0.000 1.001 56 S CB -0.793 62.223 63.200 -0.308 0.000 0.953 56 S HN 0.377 nan 8.310 nan 0.000 0.430 57 L N 1.926 122.983 121.223 -0.276 0.000 2.230 57 L HA -0.276 4.064 4.340 -0.001 0.000 0.217 57 L C 2.407 179.180 176.870 -0.161 0.000 1.090 57 L CA 1.618 56.349 54.840 -0.181 0.000 0.771 57 L CB -1.228 40.765 42.059 -0.109 0.000 0.892 57 L HN 0.355 nan 8.230 nan 0.000 0.438 58 A N 0.293 123.009 122.820 -0.173 0.000 1.827 58 A HA -0.223 4.097 4.320 -0.001 0.000 0.215 58 A C 1.632 179.197 177.584 -0.031 0.000 1.212 58 A CA 2.002 54.007 52.037 -0.053 0.000 0.624 58 A CB -1.170 17.868 19.000 0.063 0.000 0.853 58 A HN 0.480 nan 8.150 nan 0.000 0.450 59 F N -1.700 118.236 119.950 -0.024 0.000 2.777 59 F HA 0.563 5.090 4.527 -0.000 0.000 0.291 59 F C 1.866 177.619 175.800 -0.078 0.000 1.187 59 F CA 0.377 58.349 58.000 -0.046 0.000 1.406 59 F CB -0.936 38.054 39.000 -0.018 0.000 0.982 59 F HN 0.248 nan 8.300 nan 0.000 0.509 60 M N -0.241 119.277 119.600 -0.137 0.000 2.171 60 M HA 0.037 4.516 4.480 -0.001 0.000 0.260 60 M C 2.164 178.412 176.300 -0.086 0.000 1.087 60 M CA 1.670 56.909 55.300 -0.102 0.000 1.154 60 M CB -1.057 31.471 32.600 -0.121 0.000 1.331 60 M HN 0.213 nan 8.290 nan 0.000 0.431 61 E N 0.856 121.014 120.200 -0.070 0.000 2.333 61 E HA -0.101 4.249 4.350 -0.001 0.000 0.200 61 E C 2.246 178.812 176.600 -0.058 0.000 1.010 61 E CA 1.357 57.727 56.400 -0.050 0.000 0.841 61 E CB -0.398 29.286 29.700 -0.026 0.000 0.757 61 E HN 0.767 nan 8.360 nan 0.000 0.508 62 A N 1.188 123.972 122.820 -0.061 0.000 1.841 62 A HA -0.172 4.147 4.320 -0.001 0.000 0.214 62 A C 2.007 179.257 177.584 -0.557 0.000 1.195 62 A CA 1.432 53.405 52.037 -0.106 0.000 0.611 62 A CB -0.533 18.486 19.000 0.032 0.000 0.835 62 A HN 0.262 nan 8.150 nan 0.000 0.443 63 L N -0.175 120.591 121.223 -0.760 0.000 2.650 63 L HA 0.134 4.474 4.340 -0.001 0.000 0.235 63 L C 1.641 178.265 176.870 -0.409 0.000 1.149 63 L CA 1.707 55.893 54.840 -1.091 0.000 0.887 63 L CB -1.908 39.757 42.059 -0.656 0.000 1.021 63 L HN 0.413 nan 8.230 nan 0.000 0.441 64 T N -2.309 112.109 114.554 -0.227 0.000 3.010 64 T HA 0.079 4.428 4.350 -0.001 0.000 0.252 64 T C 1.813 176.510 174.700 -0.004 0.000 1.047 64 T CA 0.790 62.844 62.100 -0.078 0.000 1.140 64 T CB -0.595 68.244 68.868 -0.049 0.000 0.885 64 T HN 0.491 nan 8.240 nan 0.000 0.464 65 I N -1.681 118.897 120.570 0.014 0.000 2.394 65 I HA -0.042 4.127 4.170 -0.001 0.000 0.251 65 I C 2.287 178.534 176.117 0.217 0.000 1.136 65 I CA 1.006 62.369 61.300 0.105 0.000 1.425 65 I CB -0.902 37.168 38.000 0.116 0.000 1.079 65 I HN -0.039 nan 8.210 nan 0.000 0.425 66 Y N 2.607 122.924 120.300 0.028 0.000 2.132 66 Y HA -0.212 4.338 4.550 -0.000 0.000 0.280 66 Y C 2.777 178.689 175.900 0.020 0.000 1.193 66 Y CA 1.171 59.285 58.100 0.023 0.000 1.157 66 Y CB -1.628 36.845 38.460 0.022 0.000 0.966 66 Y HN 0.311 nan 8.280 nan 0.000 0.511 67 G N -0.684 108.234 108.800 0.197 0.000 2.424 67 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.214 67 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.214 67 G C 1.713 176.665 174.900 0.086 0.000 1.202 67 G CA 0.724 45.890 45.100 0.110 0.000 0.793 67 G HN 0.356 nan 8.290 nan 0.000 0.534 68 L N 0.927 122.199 121.223 0.082 0.000 2.137 68 L HA -0.102 4.238 4.340 -0.001 0.000 0.213 68 L C 2.808 179.724 176.870 0.077 0.000 1.085 68 L CA 1.417 56.300 54.840 0.071 0.000 0.760 68 L CB -0.592 41.507 42.059 0.066 0.000 0.893 68 L HN 0.089 nan 8.230 nan 0.000 0.434 69 V N -1.254 118.713 119.914 0.088 0.000 2.237 69 V HA -0.276 3.844 4.120 -0.001 0.000 0.245 69 V C 2.368 178.497 176.094 0.058 0.000 1.046 69 V CA 1.846 64.190 62.300 0.073 0.000 1.007 69 V CB -0.231 31.632 31.823 0.067 0.000 0.638 69 V HN 0.336 nan 8.190 nan 0.000 0.445 70 V N 0.106 120.052 119.914 0.054 0.000 2.970 70 V HA -0.103 4.016 4.120 -0.001 0.000 0.260 70 V C 2.471 178.583 176.094 0.030 0.000 1.100 70 V CA 1.285 63.606 62.300 0.035 0.000 1.122 70 V CB -0.921 30.922 31.823 0.033 0.000 0.721 70 V HN 0.539 nan 8.190 nan 0.000 0.483 71 A N 0.455 123.298 122.820 0.039 0.000 1.873 71 A HA -0.102 4.217 4.320 -0.001 0.000 0.215 71 A C 2.139 179.736 177.584 0.021 0.000 1.186 71 A CA 1.684 53.737 52.037 0.027 0.000 0.616 71 A CB -0.369 18.654 19.000 0.038 0.000 0.823 71 A HN 0.510 nan 8.150 nan 0.000 0.442 72 L N -1.196 120.065 121.223 0.063 0.000 2.270 72 L HA 0.043 4.383 4.340 -0.001 0.000 0.210 72 L C 2.882 179.809 176.870 0.094 0.000 1.104 72 L CA 0.676 55.586 54.840 0.117 0.000 0.804 72 L CB -0.418 41.755 42.059 0.190 0.000 0.937 72 L HN 0.380 nan 8.230 nan 0.000 0.450 73 A N 0.525 123.382 122.820 0.062 0.000 2.015 73 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 73 A C 2.400 179.994 177.584 0.016 0.000 1.163 73 A CA 1.814 53.879 52.037 0.046 0.000 0.646 73 A CB -0.880 18.140 19.000 0.032 0.000 0.806 73 A HN 0.293 nan 8.150 nan 0.000 0.448 74 L N -1.672 119.546 121.223 -0.009 0.000 2.270 74 L HA 0.341 4.680 4.340 -0.001 0.000 0.210 74 L C 2.452 179.268 176.870 -0.089 0.000 1.104 74 L CA 1.877 56.695 54.840 -0.036 0.000 0.804 74 L CB -1.337 40.701 42.059 -0.035 0.000 0.937 74 L HN 0.473 nan 8.230 nan 0.000 0.450 75 L N -1.655 119.481 121.223 -0.146 0.000 2.062 75 L HA 0.194 4.534 4.340 -0.001 0.000 0.202 75 L C 2.006 178.597 176.870 -0.464 0.000 1.079 75 L CA 2.134 56.743 54.840 -0.385 0.000 0.755 75 L CB -0.425 41.305 42.059 -0.548 0.000 0.913 75 L HN 0.327 nan 8.230 nan 0.000 0.445 76 F N -1.024 118.930 119.950 0.005 0.000 2.678 76 F HA 0.431 4.958 4.527 -0.001 0.000 0.305 76 F C 1.592 177.394 175.800 0.003 0.000 1.090 76 F CA 0.351 58.354 58.000 0.004 0.000 1.272 76 F CB -0.271 38.732 39.000 0.005 0.000 1.060 76 F HN 0.137 nan 8.300 nan 0.000 0.576 77 A N -0.438 122.455 122.820 0.122 0.000 2.571 77 A HA 0.296 4.616 4.320 -0.001 0.000 0.274 77 A C 0.892 178.496 177.584 0.033 0.000 1.196 77 A CA 0.228 52.310 52.037 0.075 0.000 0.957 77 A CB -1.516 17.523 19.000 0.065 0.000 1.150 77 A HN 0.208 nan 8.150 nan 0.000 0.539 78 N N 2.137 120.843 118.700 0.010 0.000 2.293 78 N HA 0.389 5.129 4.740 -0.001 0.000 0.253 78 N C -1.621 173.889 175.510 -0.000 0.000 1.248 78 N CA 0.393 53.437 53.050 -0.011 0.000 0.845 78 N CB -0.523 37.942 38.487 -0.036 0.000 1.073 78 N HN 0.452 nan 8.380 nan 0.000 0.464 79 P HA 0.000 nan 4.420 nan 0.000 0.216 79 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 79 P CB 0.000 31.700 31.700 0.000 0.000 0.726