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 2dsq_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAIHcPPcSE EKLARcRPPV GcEELVREPG cGccATcALG LGMPcGVYTP DATA SEQUENCE RcGSGLRcYP PRGVEKPLHT LMHGQGVcME LAEIEAIQES L 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.636 176.600 0.060 0.000 1.382 2 E CA 0.000 56.421 56.400 0.036 0.000 0.976 2 E CB 0.000 29.719 29.700 0.031 0.000 0.812 3 A N 1.627 124.511 122.820 0.106 0.000 2.407 3 A HA 0.438 4.758 4.320 0.000 0.000 0.248 3 A C 0.264 177.961 177.584 0.189 0.000 1.082 3 A CA -0.165 51.954 52.037 0.136 0.000 0.785 3 A CB -0.028 19.069 19.000 0.161 0.000 1.020 3 A HN 0.296 nan 8.150 nan 0.000 0.489 4 I N 3.429 124.054 120.570 0.093 0.000 2.379 4 I HA 0.156 4.326 4.170 0.000 0.000 0.290 4 I C 0.494 176.645 176.117 0.057 0.000 1.063 4 I CA 0.559 61.907 61.300 0.081 0.000 1.351 4 I CB -0.653 37.363 38.000 0.028 0.000 1.410 4 I HN 0.602 nan 8.210 nan 0.000 0.505 5 H N 4.183 123.252 119.070 -0.002 0.000 2.616 5 H HA 0.319 4.875 4.556 -0.000 0.000 0.353 5 H C -0.645 174.683 175.328 -0.000 0.000 1.170 5 H CA -0.567 55.480 56.048 -0.002 0.000 1.212 5 H CB 2.437 32.199 29.762 -0.001 0.000 1.653 5 H HN 0.501 nan 8.280 nan 0.000 0.537 6 c N 4.355 123.010 118.600 0.091 0.000 2.585 6 c HA 0.108 4.679 4.570 0.000 0.000 0.406 6 c C -1.579 172.567 174.090 0.093 0.000 1.312 6 c CA -1.153 55.217 56.329 0.068 0.000 1.924 6 c CB -0.454 42.077 42.510 0.034 0.000 2.578 6 c HN 0.532 nan 8.230 nan 0.000 0.580 7 P HA 0.060 nan 4.420 nan 0.000 0.261 7 P C -2.171 175.154 177.300 0.041 0.000 1.173 7 P CA -0.456 62.671 63.100 0.044 0.000 0.760 7 P CB -0.389 31.328 31.700 0.029 0.000 0.783 8 P HA -0.005 nan 4.420 nan 0.000 0.265 8 P C -0.288 177.025 177.300 0.021 0.000 1.193 8 P CA -0.039 63.078 63.100 0.029 0.000 0.765 8 P CB 0.399 32.108 31.700 0.014 0.000 0.823 9 c N 3.196 121.808 118.600 0.021 0.000 2.627 9 c HA 0.191 4.761 4.570 0.000 0.000 0.404 9 c C 1.897 175.994 174.090 0.012 0.000 1.340 9 c CA -0.055 56.283 56.329 0.016 0.000 1.758 9 c CB -1.163 41.356 42.510 0.015 0.000 2.501 9 c HN 0.712 nan 8.230 nan 0.000 0.588 10 S N 3.389 119.095 115.700 0.010 0.000 2.625 10 S HA 0.144 4.614 4.470 0.000 0.000 0.258 10 S C 1.160 175.763 174.600 0.007 0.000 1.256 10 S CA 0.112 58.316 58.200 0.007 0.000 0.983 10 S CB 0.463 63.667 63.200 0.006 0.000 1.032 10 S HN 0.819 nan 8.310 nan 0.000 0.572 11 E N -0.200 120.003 120.200 0.005 0.000 2.400 11 E HA 0.037 4.387 4.350 0.000 0.000 0.195 11 E C 1.001 177.604 176.600 0.005 0.000 1.012 11 E CA 0.371 56.774 56.400 0.005 0.000 0.875 11 E CB -0.294 29.408 29.700 0.004 0.000 0.859 11 E HN 0.682 nan 8.360 nan 0.000 0.498 12 E N 1.054 121.257 120.200 0.005 0.000 2.435 12 E HA 0.017 4.367 4.350 0.000 0.000 0.195 12 E C 1.270 177.873 176.600 0.006 0.000 1.029 12 E CA 0.370 56.773 56.400 0.005 0.000 0.865 12 E CB 0.290 29.993 29.700 0.004 0.000 0.833 12 E HN 0.253 nan 8.360 nan 0.000 0.510 13 K N 0.091 120.495 120.400 0.007 0.000 2.358 13 K HA 0.202 4.522 4.320 0.000 0.000 0.200 13 K C 1.431 178.036 176.600 0.008 0.000 1.030 13 K CA -0.017 56.275 56.287 0.008 0.000 1.097 13 K CB 0.655 33.160 32.500 0.009 0.000 0.862 13 K HN 0.013 nan 8.250 nan 0.000 0.534 14 L N -0.944 120.284 121.223 0.007 0.000 2.766 14 L HA 0.299 4.640 4.340 0.000 0.000 0.241 14 L C 1.706 178.580 176.870 0.006 0.000 1.080 14 L CA 0.386 55.230 54.840 0.007 0.000 0.909 14 L CB 0.390 42.453 42.059 0.007 0.000 1.277 14 L HN 0.132 nan 8.230 nan 0.000 0.510 15 A N 0.346 123.170 122.820 0.005 0.000 2.067 15 A HA -0.050 4.270 4.320 0.000 0.000 0.217 15 A C 2.283 179.870 177.584 0.005 0.000 1.156 15 A CA 1.208 53.248 52.037 0.005 0.000 0.683 15 A CB -0.545 18.457 19.000 0.004 0.000 0.808 15 A HN 0.341 nan 8.150 nan 0.000 0.455 16 R N -1.204 119.299 120.500 0.005 0.000 2.310 16 R HA 0.254 4.594 4.340 0.000 0.000 0.202 16 R C 0.630 176.933 176.300 0.006 0.000 0.933 16 R CA 0.656 56.759 56.100 0.005 0.000 1.054 16 R CB -2.036 28.267 30.300 0.005 0.000 0.985 16 R HN 0.499 nan 8.270 nan 0.000 0.489 17 c N 1.685 120.289 118.600 0.006 0.000 2.653 17 c HA 0.290 4.860 4.570 0.000 0.000 0.421 17 c C 1.087 175.181 174.090 0.006 0.000 1.334 17 c CA -0.636 55.697 56.329 0.007 0.000 1.885 17 c CB -0.156 42.358 42.510 0.007 0.000 2.645 17 c HN 0.765 nan 8.230 nan 0.000 0.601 18 R N 4.993 125.497 120.500 0.007 0.000 2.442 18 R HA 0.261 4.602 4.340 0.000 0.000 0.291 18 R C -2.450 173.854 176.300 0.007 0.000 1.069 18 R CA -0.637 55.467 56.100 0.006 0.000 1.022 18 R CB 0.468 30.772 30.300 0.007 0.000 0.976 18 R HN 0.477 nan 8.270 nan 0.000 0.443 19 P HA 0.295 nan 4.420 nan 0.000 0.291 19 P C -2.574 174.729 177.300 0.006 0.000 1.340 19 P CA -1.860 61.243 63.100 0.006 0.000 0.799 19 P CB 0.952 32.655 31.700 0.005 0.000 0.917 20 P HA -0.031 nan 4.420 nan 0.000 0.266 20 P C 0.035 177.338 177.300 0.006 0.000 1.215 20 P CA -0.136 62.968 63.100 0.007 0.000 0.763 20 P CB 0.384 32.088 31.700 0.008 0.000 0.806 21 V N 5.098 125.015 119.914 0.005 0.000 2.393 21 V HA 0.320 4.441 4.120 0.000 0.000 0.257 21 V C 0.625 176.722 176.094 0.005 0.000 1.040 21 V CA 0.994 63.297 62.300 0.005 0.000 1.097 21 V CB -1.595 30.231 31.823 0.004 0.000 1.101 21 V HN 0.957 nan 8.190 nan 0.000 0.479 22 G N 5.277 114.079 108.800 0.005 0.000 3.276 22 G HA2 -0.165 3.796 3.960 0.000 0.000 0.679 22 G HA3 -0.165 3.796 3.960 0.000 0.000 0.679 22 G C -0.423 174.480 174.900 0.005 0.000 0.911 22 G CA -0.266 44.837 45.100 0.004 0.000 0.797 22 G HN 1.495 nan 8.290 nan 0.000 0.503 23 c N 2.868 121.471 118.600 0.005 0.000 2.985 23 c HA 0.555 5.126 4.570 0.000 0.000 0.314 23 c C 1.368 175.461 174.090 0.005 0.000 1.215 23 c CA -0.892 55.440 56.329 0.005 0.000 1.414 23 c CB 2.003 44.517 42.510 0.006 0.000 1.842 23 c HN 0.874 nan 8.230 nan 0.000 0.477 24 E N 0.880 121.082 120.200 0.005 0.000 2.136 24 E HA -0.206 4.144 4.350 0.000 0.000 0.202 24 E C 0.528 177.130 176.600 0.004 0.000 1.019 24 E CA 1.881 58.283 56.400 0.004 0.000 0.819 24 E CB 0.253 29.955 29.700 0.004 0.000 0.739 24 E HN 0.835 nan 8.360 nan 0.000 0.458 25 E N -0.958 119.244 120.200 0.004 0.000 2.372 25 E HA 0.336 4.686 4.350 0.000 0.000 0.279 25 E C -1.430 175.173 176.600 0.005 0.000 0.946 25 E CA -0.445 55.957 56.400 0.004 0.000 0.769 25 E CB 1.193 30.895 29.700 0.003 0.000 1.230 25 E HN -0.098 nan 8.360 nan 0.000 0.442 26 L N 3.409 124.635 121.223 0.004 0.000 2.307 26 L HA 0.640 4.980 4.340 0.000 0.000 0.282 26 L C -0.300 176.573 176.870 0.005 0.000 1.051 26 L CA -0.986 53.857 54.840 0.005 0.000 0.804 26 L CB 1.470 43.532 42.059 0.005 0.000 1.197 26 L HN 0.531 nan 8.230 nan 0.000 0.431 27 V N 0.499 120.417 119.914 0.006 0.000 3.001 27 V HA 0.596 4.717 4.120 0.000 0.000 0.314 27 V C -0.295 175.803 176.094 0.006 0.000 1.099 27 V CA -1.262 61.041 62.300 0.005 0.000 0.989 27 V CB 1.789 33.614 31.823 0.005 0.000 1.040 27 V HN 0.793 nan 8.190 nan 0.000 0.434 28 R N 1.546 122.049 120.500 0.005 0.000 2.590 28 R HA 0.221 4.561 4.340 0.000 0.000 0.274 28 R C 0.402 176.708 176.300 0.009 0.000 1.061 28 R CA 0.152 56.255 56.100 0.007 0.000 1.081 28 R CB 0.278 30.581 30.300 0.005 0.000 0.984 28 R HN 0.898 nan 8.270 nan 0.000 0.448 29 E N 3.851 124.058 120.200 0.012 0.000 2.516 29 E HA -0.072 4.279 4.350 0.000 0.000 0.270 29 E C -2.028 174.582 176.600 0.017 0.000 1.130 29 E CA -0.740 55.670 56.400 0.017 0.000 1.023 29 E CB 0.199 29.911 29.700 0.020 0.000 1.004 29 E HN 0.523 nan 8.360 nan 0.000 0.463 30 P HA 0.133 nan 4.420 nan 0.000 0.278 30 P C 0.286 177.602 177.300 0.026 0.000 1.238 30 P CA 0.335 63.448 63.100 0.021 0.000 0.794 30 P CB 1.125 32.850 31.700 0.041 0.000 0.955 31 G N 1.453 110.256 108.800 0.005 0.000 2.514 31 G HA2 -0.285 3.675 3.960 0.000 0.000 0.265 31 G HA3 -0.285 3.675 3.960 0.000 0.000 0.265 31 G C 0.723 175.628 174.900 0.009 0.000 1.150 31 G CA 0.159 45.264 45.100 0.010 0.000 0.959 31 G HN 0.525 nan 8.290 nan 0.000 0.556 32 c N 3.261 121.872 118.600 0.019 0.000 2.791 32 c HA 0.560 5.130 4.570 0.000 0.000 0.270 32 c C 1.962 176.064 174.090 0.020 0.000 1.257 32 c CA 0.074 56.414 56.329 0.018 0.000 1.699 32 c CB -0.873 41.651 42.510 0.023 0.000 1.904 32 c HN 1.255 nan 8.230 nan 0.000 0.603 33 G N -0.332 108.481 108.800 0.022 0.000 2.224 33 G HA2 0.100 4.061 3.960 0.000 0.000 0.239 33 G HA3 0.100 4.061 3.960 0.000 0.000 0.239 33 G C 0.657 175.567 174.900 0.017 0.000 1.240 33 G CA 0.007 45.119 45.100 0.021 0.000 0.896 33 G HN 0.589 nan 8.290 nan 0.000 0.496 34 c N 1.886 120.495 118.600 0.016 0.000 2.618 34 c HA 0.183 4.753 4.570 0.000 0.000 0.264 34 c C 1.578 175.675 174.090 0.012 0.000 1.334 34 c CA -0.560 55.777 56.329 0.014 0.000 1.731 34 c CB -1.666 40.852 42.510 0.013 0.000 1.852 34 c HN 0.719 nan 8.230 nan 0.000 0.566 35 c N 0.267 118.875 118.600 0.012 0.000 2.589 35 c HA 0.832 5.402 4.570 0.000 0.000 0.409 35 c C 0.715 174.811 174.090 0.011 0.000 1.851 35 c CA -0.673 55.663 56.329 0.011 0.000 1.823 35 c CB 0.199 42.716 42.510 0.011 0.000 1.985 35 c HN 0.520 nan 8.230 nan 0.000 0.472 36 A N 0.404 123.230 122.820 0.010 0.000 2.340 36 A HA 0.801 5.121 4.320 0.000 0.000 0.331 36 A C -0.012 177.578 177.584 0.011 0.000 1.140 36 A CA -0.044 51.999 52.037 0.010 0.000 0.801 36 A CB 0.763 19.767 19.000 0.008 0.000 1.234 36 A HN 1.019 nan 8.150 nan 0.000 0.469 37 T N -1.944 112.617 114.554 0.011 0.000 2.762 37 T HA 0.593 4.943 4.350 0.000 0.000 0.272 37 T C 0.074 174.781 174.700 0.010 0.000 0.982 37 T CA -0.656 61.451 62.100 0.012 0.000 1.013 37 T CB 0.494 69.371 68.868 0.015 0.000 1.309 37 T HN 0.763 nan 8.240 nan 0.000 0.572 38 c N 1.597 120.203 118.600 0.011 0.000 2.459 38 c HA 0.842 5.412 4.570 0.000 0.000 0.374 38 c C 1.414 175.510 174.090 0.010 0.000 1.241 38 c CA -0.603 55.732 56.329 0.010 0.000 2.352 38 c CB -0.110 42.406 42.510 0.009 0.000 2.490 38 c HN 1.116 nan 8.230 nan 0.000 0.583 39 A N 2.140 124.966 122.820 0.009 0.000 2.280 39 A HA 0.678 4.999 4.320 0.000 0.000 0.268 39 A C -0.389 177.202 177.584 0.010 0.000 1.111 39 A CA -0.219 51.823 52.037 0.009 0.000 0.814 39 A CB 0.163 19.167 19.000 0.007 0.000 1.093 39 A HN 0.848 nan 8.150 nan 0.000 0.498 40 L N 0.282 121.512 121.223 0.011 0.000 2.331 40 L HA 0.581 4.921 4.340 0.000 0.000 0.275 40 L C 0.920 177.797 176.870 0.012 0.000 1.022 40 L CA -0.722 54.126 54.840 0.013 0.000 0.812 40 L CB 1.688 43.757 42.059 0.016 0.000 1.257 40 L HN 0.852 nan 8.230 nan 0.000 0.435 41 G N 1.183 109.990 108.800 0.012 0.000 2.528 41 G HA2 0.426 4.387 3.960 0.000 0.000 0.289 41 G HA3 0.426 4.387 3.960 0.000 0.000 0.289 41 G C -0.715 174.192 174.900 0.012 0.000 1.192 41 G CA -0.726 44.380 45.100 0.010 0.000 0.921 41 G HN 0.556 nan 8.290 nan 0.000 0.512 42 L N 0.811 122.040 121.223 0.010 0.000 2.534 42 L HA 0.388 4.728 4.340 0.000 0.000 0.271 42 L C 1.410 178.289 176.870 0.014 0.000 1.178 42 L CA 1.677 56.524 54.840 0.012 0.000 0.907 42 L CB 0.347 42.411 42.059 0.007 0.000 1.164 42 L HN 1.064 nan 8.230 nan 0.000 0.482 43 G N 3.376 112.188 108.800 0.019 0.000 2.307 43 G HA2 -0.239 3.722 3.960 0.000 0.000 0.210 43 G HA3 -0.239 3.722 3.960 0.000 0.000 0.210 43 G C 0.303 175.216 174.900 0.022 0.000 1.005 43 G CA -0.020 45.092 45.100 0.020 0.000 0.634 43 G HN 0.498 nan 8.290 nan 0.000 0.496 44 M N 3.341 122.954 119.600 0.021 0.000 2.238 44 M HA 0.336 4.816 4.480 0.000 0.000 0.347 44 M C -1.873 174.442 176.300 0.026 0.000 1.173 44 M CA -1.408 53.905 55.300 0.022 0.000 1.147 44 M CB 0.432 33.044 32.600 0.019 0.000 1.547 44 M HN 0.045 nan 8.290 nan 0.000 0.455 45 P HA 0.082 nan 4.420 nan 0.000 0.266 45 P C -0.997 176.322 177.300 0.032 0.000 1.195 45 P CA -0.292 62.827 63.100 0.031 0.000 0.768 45 P CB 0.267 31.986 31.700 0.032 0.000 0.838 46 c N 0.165 118.784 118.600 0.032 0.000 3.311 46 c HA 0.983 5.553 4.570 0.000 0.000 0.325 46 c C 0.002 174.103 174.090 0.019 0.000 1.352 46 c CA -0.005 56.341 56.329 0.028 0.000 1.308 46 c CB 1.486 44.010 42.510 0.023 0.000 1.619 46 c HN 0.792 nan 8.230 nan 0.000 0.469 47 G N -0.022 108.781 108.800 0.005 0.000 2.494 47 G HA2 0.520 4.481 3.960 0.000 0.000 0.308 47 G HA3 0.520 4.481 3.960 0.000 0.000 0.308 47 G C -0.039 174.800 174.900 -0.101 0.000 1.263 47 G CA 0.228 45.307 45.100 -0.035 0.000 0.840 47 G HN 1.366 nan 8.290 nan 0.000 0.479 48 V N -0.274 119.499 119.914 -0.234 0.000 2.867 48 V HA -0.026 4.094 4.120 0.000 0.000 0.260 48 V C 1.517 177.266 176.094 -0.574 0.000 1.099 48 V CA 1.672 63.689 62.300 -0.470 0.000 1.122 48 V CB -0.997 30.392 31.823 -0.723 0.000 0.708 48 V HN 0.562 nan 8.190 nan 0.000 0.490 49 Y N -0.676 119.621 120.300 -0.006 0.000 2.471 49 Y HA 0.214 4.764 4.550 0.000 0.000 0.249 49 Y C 1.555 177.460 175.900 0.008 0.000 1.116 49 Y CA 0.036 58.137 58.100 0.002 0.000 1.240 49 Y CB 0.293 38.758 38.460 0.007 0.000 1.251 49 Y HN 0.269 nan 8.280 nan 0.000 0.527 50 T N -1.464 113.157 114.554 0.111 0.000 2.816 50 T HA 0.371 4.721 4.350 0.000 0.000 0.282 50 T C -2.538 172.190 174.700 0.046 0.000 0.993 50 T CA -2.086 60.059 62.100 0.075 0.000 0.994 50 T CB 1.114 70.016 68.868 0.056 0.000 1.025 50 T HN -0.244 nan 8.240 nan 0.000 0.529 51 P HA 0.137 nan 4.420 nan 0.000 0.267 51 P C -0.144 177.166 177.300 0.016 0.000 1.201 51 P CA -0.137 62.977 63.100 0.025 0.000 0.775 51 P CB 0.308 32.022 31.700 0.023 0.000 0.854 52 R N 1.092 121.598 120.500 0.009 0.000 2.582 52 R HA 0.281 4.621 4.340 0.000 0.000 0.271 52 R C 0.074 176.378 176.300 0.007 0.000 1.078 52 R CA -0.581 55.522 56.100 0.004 0.000 1.127 52 R CB 0.015 30.314 30.300 -0.001 0.000 1.038 52 R HN 0.489 nan 8.270 nan 0.000 0.500 53 c N 1.296 119.900 118.600 0.008 0.000 2.758 53 c HA 0.187 4.757 4.570 0.000 0.000 0.371 53 c C 1.680 175.773 174.090 0.006 0.000 1.342 53 c CA -0.415 55.920 56.329 0.009 0.000 2.257 53 c CB -0.139 42.378 42.510 0.012 0.000 2.621 53 c HN 0.898 nan 8.230 nan 0.000 0.730 54 G N 0.720 109.524 108.800 0.005 0.000 2.563 54 G HA2 0.430 4.391 3.960 0.000 0.000 0.283 54 G HA3 0.430 4.391 3.960 0.000 0.000 0.283 54 G C -0.251 174.648 174.900 -0.000 0.000 1.309 54 G CA -0.347 44.755 45.100 0.003 0.000 1.022 54 G HN 0.865 nan 8.290 nan 0.000 0.501 55 S N -0.982 114.717 115.700 -0.002 0.000 2.558 55 S HA 0.350 4.820 4.470 0.000 0.000 0.291 55 S C 1.547 176.143 174.600 -0.007 0.000 1.306 55 S CA 0.911 59.108 58.200 -0.004 0.000 1.056 55 S CB 0.722 63.920 63.200 -0.004 0.000 0.836 55 S HN 2.026 nan 8.310 nan 0.000 0.504 56 G N 1.153 109.947 108.800 -0.010 0.000 2.184 56 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 56 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 56 G C -0.142 174.747 174.900 -0.018 0.000 0.975 56 G CA 0.437 45.528 45.100 -0.015 0.000 0.642 56 G HN 0.620 nan 8.290 nan 0.000 0.536 57 L N -0.170 121.045 121.223 -0.013 0.000 2.362 57 L HA 0.838 5.178 4.340 0.000 0.000 0.271 57 L C 0.441 177.307 176.870 -0.007 0.000 1.002 57 L CA -1.329 53.504 54.840 -0.011 0.000 0.818 57 L CB 1.953 44.011 42.059 -0.001 0.000 1.298 57 L HN 0.387 nan 8.230 nan 0.000 0.420 58 R N 0.793 121.290 120.500 -0.005 0.000 2.854 58 R HA 0.623 4.963 4.340 0.000 0.000 0.271 58 R C -1.139 175.196 176.300 0.059 0.000 0.996 58 R CA -0.689 55.421 56.100 0.018 0.000 0.961 58 R CB 1.608 31.915 30.300 0.012 0.000 1.182 58 R HN 0.633 nan 8.270 nan 0.000 0.479 59 c N 2.868 121.511 118.600 0.071 0.000 2.555 59 c HA 0.407 4.977 4.570 0.000 0.000 0.385 59 c C -1.054 173.141 174.090 0.175 0.000 1.296 59 c CA 0.131 56.512 56.329 0.086 0.000 1.757 59 c CB -1.359 41.171 42.510 0.033 0.000 2.445 59 c HN 0.687 nan 8.230 nan 0.000 0.571 60 Y N 6.372 126.664 120.300 -0.014 0.000 2.477 60 Y HA 0.520 5.070 4.550 0.000 0.000 0.347 60 Y C -2.236 173.661 175.900 -0.006 0.000 0.981 60 Y CA -2.325 55.767 58.100 -0.013 0.000 1.033 60 Y CB 1.875 40.329 38.460 -0.011 0.000 1.245 60 Y HN 0.554 nan 8.280 nan 0.000 0.455 61 P HA 0.199 nan 4.420 nan 0.000 0.271 61 P C -2.666 174.580 177.300 -0.091 0.000 1.216 61 P CA -1.095 61.877 63.100 -0.213 0.000 0.776 61 P CB 0.219 31.738 31.700 -0.303 0.000 0.881 62 P HA 0.215 nan 4.420 nan 0.000 0.272 62 P C -0.053 177.257 177.300 0.018 0.000 1.223 62 P CA -0.293 62.821 63.100 0.023 0.000 0.784 62 P CB 0.440 32.153 31.700 0.020 0.000 0.923 63 R N 1.752 122.276 120.500 0.041 0.000 3.853 63 R HA 0.245 4.585 4.340 0.000 0.000 0.169 63 R C 0.810 177.124 176.300 0.023 0.000 1.823 63 R CA 0.921 57.045 56.100 0.040 0.000 1.283 63 R CB -1.630 28.697 30.300 0.045 0.000 1.323 63 R HN 0.862 nan 8.270 nan 0.000 0.741 64 G N -0.029 108.779 108.800 0.012 0.000 2.165 64 G HA2 -0.188 3.772 3.960 0.000 0.000 0.144 64 G HA3 -0.188 3.772 3.960 0.000 0.000 0.144 64 G C -0.095 174.807 174.900 0.004 0.000 1.049 64 G CA -0.267 44.838 45.100 0.009 0.000 0.741 64 G HN 0.373 nan 8.290 nan 0.000 0.493 65 V N -0.675 119.238 119.914 -0.001 0.000 2.614 65 V HA 0.643 4.763 4.120 0.000 0.000 0.291 65 V C 1.514 177.608 176.094 -0.001 0.000 1.049 65 V CA 0.639 62.940 62.300 0.001 0.000 1.038 65 V CB 1.276 33.100 31.823 0.000 0.000 0.980 65 V HN 0.393 nan 8.190 nan 0.000 0.481 66 E N 3.520 123.723 120.200 0.006 0.000 2.160 66 E HA -0.120 4.230 4.350 0.000 0.000 0.195 66 E C 0.524 177.131 176.600 0.012 0.000 0.991 66 E CA 1.472 57.876 56.400 0.007 0.000 0.810 66 E CB -0.393 29.311 29.700 0.007 0.000 0.742 66 E HN 0.829 nan 8.360 nan 0.000 0.466 67 K N 0.524 120.937 120.400 0.022 0.000 2.842 67 K HA 0.219 4.539 4.320 0.000 0.000 0.176 67 K C -2.314 174.306 176.600 0.035 0.000 1.080 67 K CA -1.581 54.735 56.287 0.049 0.000 0.954 67 K CB 1.726 34.279 32.500 0.088 0.000 1.203 67 K HN -0.069 nan 8.250 nan 0.000 0.611 68 P HA -0.190 nan 4.420 nan 0.000 0.217 68 P C 1.064 178.308 177.300 -0.093 0.000 1.151 68 P CA 1.163 64.213 63.100 -0.083 0.000 0.849 68 P CB 0.299 31.916 31.700 -0.137 0.000 0.787 69 L N -2.066 119.104 121.223 -0.087 0.000 2.023 69 L HA -0.143 4.198 4.340 0.000 0.000 0.205 69 L C 2.720 179.475 176.870 -0.192 0.000 1.073 69 L CA 1.259 56.004 54.840 -0.158 0.000 0.745 69 L CB -1.158 40.781 42.059 -0.199 0.000 0.900 69 L HN 0.112 nan 8.230 nan 0.000 0.435 70 H N -0.694 118.312 119.070 -0.108 0.000 2.387 70 H HA -0.188 4.368 4.556 0.001 0.000 0.299 70 H C 2.453 177.684 175.328 -0.162 0.000 1.099 70 H CA 2.153 58.095 56.048 -0.176 0.000 1.315 70 H CB -0.224 29.501 29.762 -0.062 0.000 1.380 70 H HN 0.372 nan 8.280 nan 0.000 0.513 71 T N 0.091 114.695 114.554 0.083 0.000 2.833 71 T HA -0.080 4.270 4.350 0.000 0.000 0.269 71 T C 2.258 176.970 174.700 0.021 0.000 1.054 71 T CA 0.725 62.879 62.100 0.089 0.000 1.135 71 T CB -0.326 68.577 68.868 0.058 0.000 0.869 71 T HN 0.206 nan 8.240 nan 0.000 0.466 72 L N 0.002 121.191 121.223 -0.058 0.000 2.156 72 L HA 0.095 4.435 4.340 0.000 0.000 0.208 72 L C 2.908 179.717 176.870 -0.101 0.000 1.095 72 L CA 0.843 55.633 54.840 -0.083 0.000 0.770 72 L CB -0.382 41.601 42.059 -0.127 0.000 0.914 72 L HN 0.306 nan 8.230 nan 0.000 0.439 73 M N -1.248 118.256 119.600 -0.159 0.000 2.319 73 M HA -0.138 4.342 4.480 0.000 0.000 0.265 73 M C 1.217 177.515 176.300 -0.003 0.000 1.068 73 M CA 1.593 56.801 55.300 -0.154 0.000 1.118 73 M CB -0.807 31.634 32.600 -0.266 0.000 1.395 73 M HN 0.345 nan 8.290 nan 0.000 0.435 74 H N -0.609 118.528 119.070 0.113 0.000 2.505 74 H HA 0.283 4.839 4.556 0.000 0.000 0.289 74 H C 1.341 176.718 175.328 0.082 0.000 1.052 74 H CA 0.107 56.221 56.048 0.109 0.000 1.156 74 H CB 0.044 29.857 29.762 0.084 0.000 1.507 74 H HN 0.575 nan 8.280 nan 0.000 0.548 75 G N 1.323 110.216 108.800 0.154 0.000 2.175 75 G HA2 -0.391 3.569 3.960 0.000 0.000 0.265 75 G HA3 -0.391 3.569 3.960 0.000 0.000 0.265 75 G C 0.721 175.668 174.900 0.077 0.000 0.979 75 G CA 0.368 45.529 45.100 0.101 0.000 0.663 75 G HN 0.522 nan 8.290 nan 0.000 0.533 76 Q N 0.557 120.410 119.800 0.088 0.000 2.294 76 Q HA 0.434 4.774 4.340 0.000 0.000 0.256 76 Q C 1.429 177.452 176.000 0.037 0.000 0.907 76 Q CA 0.083 55.924 55.803 0.063 0.000 0.954 76 Q CB 0.378 29.161 28.738 0.075 0.000 1.102 76 Q HN 0.538 nan 8.270 nan 0.000 0.429 77 G N 0.056 108.871 108.800 0.025 0.000 2.537 77 G HA2 0.496 4.456 3.960 0.000 0.000 0.297 77 G HA3 0.496 4.456 3.960 0.000 0.000 0.297 77 G C -1.219 173.698 174.900 0.029 0.000 1.310 77 G CA -0.381 44.726 45.100 0.011 0.000 1.027 77 G HN 0.166 nan 8.290 nan 0.000 0.505 78 V N -1.104 118.836 119.914 0.043 0.000 2.711 78 V HA 0.365 4.485 4.120 0.000 0.000 0.304 78 V C -0.424 175.708 176.094 0.064 0.000 1.097 78 V CA -1.021 61.308 62.300 0.049 0.000 0.906 78 V CB 0.945 32.795 31.823 0.046 0.000 1.015 78 V HN 0.918 nan 8.190 nan 0.000 0.427 79 c N 8.560 127.188 118.600 0.047 0.000 2.662 79 c HA 0.346 4.916 4.570 0.000 0.000 0.402 79 c C 0.583 174.697 174.090 0.039 0.000 1.397 79 c CA -0.016 56.339 56.329 0.043 0.000 1.575 79 c CB -1.736 40.790 42.510 0.027 0.000 2.406 79 c HN 0.815 nan 8.230 nan 0.000 0.609 80 M N 2.435 122.062 119.600 0.044 0.000 2.537 80 M HA 0.326 4.806 4.480 0.000 0.000 0.324 80 M C 0.287 176.579 176.300 -0.013 0.000 1.187 80 M CA -0.436 54.876 55.300 0.020 0.000 0.993 80 M CB 1.010 33.628 32.600 0.030 0.000 1.666 80 M HN 0.534 nan 8.290 nan 0.000 0.461 81 E N 1.548 121.736 120.200 -0.021 0.000 2.373 81 E HA 0.004 4.354 4.350 0.000 0.000 0.267 81 E C 0.420 176.984 176.600 -0.061 0.000 1.032 81 E CA -0.078 56.303 56.400 -0.032 0.000 0.889 81 E CB 1.071 30.757 29.700 -0.024 0.000 0.984 81 E HN 0.630 nan 8.360 nan 0.000 0.425 82 L N 5.389 126.574 121.223 -0.063 0.000 2.051 82 L HA -0.255 4.085 4.340 0.000 0.000 0.214 82 L C 1.939 178.752 176.870 -0.094 0.000 1.076 82 L CA 2.866 57.654 54.840 -0.088 0.000 0.758 82 L CB -0.893 41.127 42.059 -0.065 0.000 0.890 82 L HN 0.645 nan 8.230 nan 0.000 0.433 83 A N -0.981 121.800 122.820 -0.065 0.000 1.902 83 A HA -0.260 4.061 4.320 0.000 0.000 0.217 83 A C 2.338 179.884 177.584 -0.063 0.000 1.181 83 A CA 1.712 53.714 52.037 -0.057 0.000 0.623 83 A CB -0.776 18.201 19.000 -0.038 0.000 0.818 83 A HN 0.652 nan 8.150 nan 0.000 0.443 84 E N -0.107 120.057 120.200 -0.060 0.000 2.085 84 E HA -0.198 4.152 4.350 0.000 0.000 0.194 84 E C 1.911 178.460 176.600 -0.086 0.000 0.994 84 E CA 1.462 57.830 56.400 -0.053 0.000 0.801 84 E CB -0.228 29.452 29.700 -0.033 0.000 0.743 84 E HN 0.685 nan 8.360 nan 0.000 0.453 85 I N 1.203 121.675 120.570 -0.163 0.000 2.142 85 I HA -0.263 3.907 4.170 0.000 0.000 0.240 85 I C 2.974 178.944 176.117 -0.244 0.000 1.078 85 I CA 1.692 62.795 61.300 -0.328 0.000 1.343 85 I CB -0.903 36.747 38.000 -0.583 0.000 1.046 85 I HN 0.235 nan 8.210 nan 0.000 0.405 86 E N 1.334 121.430 120.200 -0.174 0.000 2.136 86 E HA -0.324 4.026 4.350 0.000 0.000 0.202 86 E C 2.271 178.830 176.600 -0.067 0.000 1.019 86 E CA 2.090 58.425 56.400 -0.109 0.000 0.819 86 E CB -1.150 28.503 29.700 -0.078 0.000 0.739 86 E HN 0.651 nan 8.360 nan 0.000 0.458 87 A N 0.305 123.092 122.820 -0.054 0.000 1.933 87 A HA 0.040 4.360 4.320 0.000 0.000 0.218 87 A C 2.527 180.106 177.584 -0.007 0.000 1.175 87 A CA 1.562 53.584 52.037 -0.025 0.000 0.628 87 A CB -0.377 18.612 19.000 -0.019 0.000 0.814 87 A HN 0.581 nan 8.150 nan 0.000 0.444 88 I N -0.198 120.369 120.570 -0.004 0.000 2.202 88 I HA -0.287 3.883 4.170 0.000 0.000 0.242 88 I C 2.423 178.583 176.117 0.072 0.000 1.091 88 I CA 1.713 63.044 61.300 0.053 0.000 1.368 88 I CB -0.579 37.496 38.000 0.125 0.000 1.058 88 I HN 0.489 nan 8.210 nan 0.000 0.410 89 Q N 1.167 121.004 119.800 0.062 0.000 2.403 89 Q HA 0.076 4.416 4.340 0.000 0.000 0.203 89 Q C 1.547 177.567 176.000 0.034 0.000 0.932 89 Q CA 0.935 56.784 55.803 0.076 0.000 0.945 89 Q CB -0.674 28.132 28.738 0.113 0.000 1.045 89 Q HN 0.533 nan 8.270 nan 0.000 0.511 90 E N 1.060 121.269 120.200 0.015 0.000 2.512 90 E HA 0.050 4.400 4.350 0.000 0.000 0.195 90 E C 1.547 178.156 176.600 0.014 0.000 1.083 90 E CA 0.764 57.169 56.400 0.008 0.000 0.873 90 E CB -0.097 29.601 29.700 -0.002 0.000 0.897 90 E HN 0.370 nan 8.360 nan 0.000 0.514 91 S N -1.416 114.298 115.700 0.024 0.000 2.554 91 S HA 0.292 4.762 4.470 0.000 0.000 0.227 91 S C 0.899 175.514 174.600 0.026 0.000 1.050 91 S CA -0.366 57.848 58.200 0.023 0.000 0.927 91 S CB -0.139 63.077 63.200 0.026 0.000 0.859 91 S HN 0.434 nan 8.310 nan 0.000 0.494 92 L N 0.000 121.244 121.223 0.034 0.000 2.949 92 L HA 0.000 4.340 4.340 0.000 0.000 0.249 92 L CA 0.000 54.859 54.840 0.032 0.000 0.813 92 L CB 0.000 42.086 42.059 0.045 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502