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 1zo1_1_W DATA FIRST_RESID 1 DATA SEQUENCE AKEKDTIRTE GVVTEALPNA TFRVKLDSGP EILAYISGKM RMHYIRILPG DATA SEQUENCE DRVVVEITPY DPTRGRIVYR K 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 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.598 177.584 0.024 0.000 0.000 1 A CA 0.000 52.050 52.037 0.022 0.000 0.000 1 A CB 0.000 19.014 19.000 0.023 0.000 0.000 2 K N 1.177 121.595 120.400 0.031 0.000 6.958 2 K HA -0.126 4.195 4.320 0.001 0.000 0.740 2 K C -0.834 175.783 176.600 0.029 0.000 2.386 2 K CA 1.058 57.365 56.287 0.034 0.000 1.731 2 K CB -0.402 32.115 32.500 0.028 0.000 1.907 2 K HN 0.734 nan 8.250 nan 0.000 0.304 3 E N 2.981 123.202 120.200 0.034 0.000 2.338 3 E HA 0.051 4.402 4.350 0.001 0.000 0.272 3 E C 0.416 177.014 176.600 -0.003 0.000 1.029 3 E CA -0.489 55.920 56.400 0.016 0.000 0.872 3 E CB 0.698 30.407 29.700 0.015 0.000 1.015 3 E HN 0.201 nan 8.360 nan 0.000 0.417 4 K N 2.262 122.655 120.400 -0.012 0.000 2.500 4 K HA 0.023 4.343 4.320 0.001 0.000 0.206 4 K C -0.344 176.236 176.600 -0.032 0.000 1.034 4 K CA 0.226 56.504 56.287 -0.016 0.000 1.179 4 K CB -0.178 32.317 32.500 -0.009 0.000 0.884 4 K HN 0.465 nan 8.250 nan 0.000 0.493 5 D N -0.289 120.078 120.400 -0.054 0.000 2.370 5 D HA -0.018 4.623 4.640 0.001 0.000 0.230 5 D C -0.296 175.958 176.300 -0.077 0.000 1.143 5 D CA -0.127 53.828 54.000 -0.076 0.000 0.834 5 D CB 0.059 40.788 40.800 -0.118 0.000 0.944 5 D HN -0.207 nan 8.370 nan 0.000 0.504 6 T N 0.808 115.330 114.554 -0.053 0.000 2.780 6 T HA 0.406 4.756 4.350 0.001 0.000 0.294 6 T C 0.532 175.211 174.700 -0.034 0.000 0.949 6 T CA -0.556 61.520 62.100 -0.041 0.000 1.074 6 T CB 1.190 70.045 68.868 -0.021 0.000 0.910 6 T HN 0.081 nan 8.240 nan 0.000 0.501 7 I N 2.751 123.299 120.570 -0.036 0.000 2.488 7 I HA 0.418 4.588 4.170 0.001 0.000 0.299 7 I C 0.958 177.053 176.117 -0.037 0.000 0.984 7 I CA -0.935 60.344 61.300 -0.036 0.000 1.250 7 I CB 1.076 39.054 38.000 -0.038 0.000 1.389 7 I HN 0.289 nan 8.210 nan 0.000 0.488 8 R N 2.883 123.355 120.500 -0.046 0.000 3.130 8 R HA 0.212 4.552 4.340 0.001 0.000 0.348 8 R C -0.124 176.123 176.300 -0.090 0.000 1.241 8 R CA -0.265 55.796 56.100 -0.065 0.000 1.141 8 R CB 0.434 30.694 30.300 -0.067 0.000 1.453 8 R HN 0.623 nan 8.270 nan 0.000 0.590 9 T N 0.221 114.733 114.554 -0.071 0.000 2.910 9 T HA 0.176 4.526 4.350 0.001 0.000 0.293 9 T C 0.286 174.938 174.700 -0.081 0.000 1.015 9 T CA -0.161 61.896 62.100 -0.072 0.000 1.094 9 T CB 1.024 69.862 68.868 -0.050 0.000 0.968 9 T HN 0.291 nan 8.240 nan 0.000 0.521 10 E N 1.244 121.393 120.200 -0.085 0.000 2.342 10 E HA 0.592 4.943 4.350 0.001 0.000 0.257 10 E C 0.177 176.741 176.600 -0.059 0.000 1.150 10 E CA -0.773 55.575 56.400 -0.086 0.000 0.926 10 E CB 1.085 30.729 29.700 -0.094 0.000 1.074 10 E HN 0.838 nan 8.360 nan 0.000 0.449 11 G N -0.485 108.281 108.800 -0.056 0.000 2.579 11 G HA2 0.397 4.358 3.960 0.001 0.000 0.292 11 G HA3 0.397 4.358 3.960 0.001 0.000 0.292 11 G C -1.449 173.424 174.900 -0.046 0.000 1.484 11 G CA -0.711 44.364 45.100 -0.042 0.000 0.813 11 G HN 0.306 nan 8.290 nan 0.000 0.515 12 V N 0.472 120.364 119.914 -0.038 0.000 2.472 12 V HA 0.537 4.657 4.120 0.001 0.000 0.290 12 V C 0.555 176.622 176.094 -0.044 0.000 1.037 12 V CA -0.833 61.441 62.300 -0.044 0.000 0.908 12 V CB 1.516 33.320 31.823 -0.032 0.000 0.985 12 V HN 0.633 nan 8.190 nan 0.000 0.454 13 V N 4.430 124.298 119.914 -0.076 0.000 2.614 13 V HA 0.222 4.342 4.120 0.001 0.000 0.291 13 V C 0.961 177.037 176.094 -0.031 0.000 1.049 13 V CA 0.361 62.607 62.300 -0.090 0.000 1.038 13 V CB 0.897 32.572 31.823 -0.248 0.000 0.980 13 V HN 1.121 nan 8.190 nan 0.000 0.481 14 T N 2.796 117.365 114.554 0.025 0.000 3.480 14 T HA 0.142 4.492 4.350 0.001 0.000 0.229 14 T C 0.355 175.104 174.700 0.083 0.000 0.944 14 T CA 0.020 62.147 62.100 0.045 0.000 1.388 14 T CB 0.140 69.035 68.868 0.045 0.000 1.180 14 T HN 0.626 nan 8.240 nan 0.000 0.414 15 E N 0.998 121.272 120.200 0.125 0.000 2.214 15 E HA 0.606 4.957 4.350 0.001 0.000 0.274 15 E C -1.183 175.565 176.600 0.247 0.000 0.977 15 E CA -0.719 55.765 56.400 0.139 0.000 0.827 15 E CB 1.282 31.035 29.700 0.088 0.000 1.130 15 E HN 0.421 nan 8.360 nan 0.000 0.394 16 A N 5.551 128.493 122.820 0.203 0.000 2.774 16 A HA 0.391 4.712 4.320 0.001 0.000 0.326 16 A C -0.575 177.006 177.584 -0.005 0.000 1.478 16 A CA -0.513 51.644 52.037 0.201 0.000 1.099 16 A CB -0.591 18.548 19.000 0.232 0.000 1.148 16 A HN 0.614 nan 8.150 nan 0.000 0.519 17 L N 3.528 124.678 121.223 -0.121 0.000 2.418 17 L HA 0.361 4.701 4.340 0.001 0.000 0.265 17 L C -1.554 175.196 176.870 -0.201 0.000 1.143 17 L CA -1.853 52.909 54.840 -0.131 0.000 0.809 17 L CB 0.821 42.816 42.059 -0.108 0.000 1.124 17 L HN 0.461 nan 8.230 nan 0.000 0.456 18 P HA -0.011 nan 4.420 nan 0.000 0.271 18 P C -0.650 176.572 177.300 -0.131 0.000 1.233 18 P CA -0.176 62.856 63.100 -0.112 0.000 0.789 18 P CB 0.334 31.995 31.700 -0.065 0.000 0.951 19 N N -0.174 118.463 118.700 -0.105 0.000 2.740 19 N HA -0.219 4.521 4.740 0.001 0.000 0.248 19 N C 0.331 175.777 175.510 -0.106 0.000 1.062 19 N CA 1.254 54.252 53.050 -0.088 0.000 0.704 19 N CB -1.966 36.479 38.487 -0.069 0.000 0.968 19 N HN 0.785 nan 8.380 nan 0.000 0.547 20 A N -2.346 120.376 122.820 -0.164 0.000 2.846 20 A HA -0.218 4.102 4.320 0.001 0.000 0.287 20 A C 0.433 177.866 177.584 -0.250 0.000 1.469 20 A CA 1.657 53.579 52.037 -0.191 0.000 0.757 20 A CB -1.965 17.020 19.000 -0.025 0.000 1.033 20 A HN 0.468 nan 8.150 nan 0.000 0.516 21 T N -0.586 113.710 114.554 -0.429 0.000 2.856 21 T HA 0.780 5.130 4.350 0.001 0.000 0.283 21 T C -0.342 173.997 174.700 -0.603 0.000 1.008 21 T CA -0.238 61.683 62.100 -0.297 0.000 0.997 21 T CB 1.407 70.198 68.868 -0.127 0.000 0.992 21 T HN 0.435 nan 8.240 nan 0.000 0.454 22 F N 0.092 120.074 119.950 0.055 0.000 2.620 22 F HA 0.590 5.117 4.527 0.001 0.000 0.320 22 F C 1.260 177.080 175.800 0.033 0.000 1.069 22 F CA -1.310 56.712 58.000 0.036 0.000 0.953 22 F CB 1.972 40.988 39.000 0.027 0.000 1.322 22 F HN 0.345 nan 8.300 nan 0.000 0.479 23 R N 0.150 120.798 120.500 0.246 0.000 2.210 23 R HA 0.223 4.563 4.340 0.001 0.000 0.203 23 R C -0.528 175.836 176.300 0.107 0.000 1.010 23 R CA 0.301 56.482 56.100 0.135 0.000 1.008 23 R CB -0.055 30.306 30.300 0.102 0.000 0.923 23 R HN 0.421 nan 8.270 nan 0.000 0.469 24 V N 2.519 122.500 119.914 0.113 0.000 5.273 24 V HA -0.285 3.836 4.120 0.001 0.000 0.375 24 V C -0.092 176.020 176.094 0.030 0.000 0.716 24 V CA 1.165 63.497 62.300 0.052 0.000 1.405 24 V CB -1.036 30.815 31.823 0.046 0.000 1.646 24 V HN 0.312 nan 8.190 nan 0.000 0.466 25 K N 6.593 127.001 120.400 0.015 0.000 2.316 25 K HA 0.493 4.813 4.320 0.001 0.000 0.289 25 K C -0.288 176.309 176.600 -0.004 0.000 1.070 25 K CA -0.256 56.036 56.287 0.007 0.000 0.928 25 K CB 0.636 33.139 32.500 0.005 0.000 1.039 25 K HN 0.592 nan 8.250 nan 0.000 0.480 26 L N 3.995 125.215 121.223 -0.004 0.000 2.397 26 L HA 0.115 4.456 4.340 0.001 0.000 0.271 26 L C 0.769 177.629 176.870 -0.016 0.000 1.148 26 L CA -0.289 54.543 54.840 -0.013 0.000 0.825 26 L CB 0.835 42.888 42.059 -0.011 0.000 1.117 26 L HN 0.769 nan 8.230 nan 0.000 0.456 27 D N 0.021 120.407 120.400 -0.023 0.000 2.347 27 D HA -0.099 4.542 4.640 0.001 0.000 0.215 27 D C 1.767 178.055 176.300 -0.021 0.000 0.976 27 D CA 0.761 54.747 54.000 -0.023 0.000 0.884 27 D CB 0.436 41.218 40.800 -0.031 0.000 0.915 27 D HN 0.539 nan 8.370 nan 0.000 0.526 28 S N -0.980 114.707 115.700 -0.020 0.000 2.356 28 S HA 0.169 4.639 4.470 0.001 0.000 0.219 28 S C 1.218 175.811 174.600 -0.013 0.000 1.036 28 S CA 1.271 59.460 58.200 -0.018 0.000 0.965 28 S CB 0.308 63.496 63.200 -0.020 0.000 0.864 28 S HN 0.360 nan 8.310 nan 0.000 0.471 29 G N 0.209 109.004 108.800 -0.010 0.000 3.453 29 G HA2 0.470 4.431 3.960 0.001 0.000 0.165 29 G HA3 0.470 4.431 3.960 0.001 0.000 0.165 29 G C -2.742 172.157 174.900 -0.002 0.000 1.220 29 G CA -0.373 44.724 45.100 -0.005 0.000 1.305 29 G HN 0.320 nan 8.290 nan 0.000 0.695 30 P HA 0.380 nan 4.420 nan 0.000 0.306 30 P C -0.989 176.317 177.300 0.010 0.000 1.301 30 P CA -0.088 63.016 63.100 0.007 0.000 0.744 30 P CB 0.220 31.925 31.700 0.009 0.000 1.400 31 E N -0.008 120.202 120.200 0.016 0.000 2.212 31 E HA 0.489 4.839 4.350 0.001 0.000 0.268 31 E C -0.356 176.262 176.600 0.031 0.000 0.902 31 E CA -0.827 55.587 56.400 0.024 0.000 0.779 31 E CB 0.758 30.476 29.700 0.029 0.000 1.172 31 E HN 0.252 nan 8.360 nan 0.000 0.409 32 I N -0.284 120.309 120.570 0.038 0.000 2.982 32 I HA 0.307 4.477 4.170 0.001 0.000 0.312 32 I C 0.074 176.231 176.117 0.067 0.000 1.041 32 I CA -0.893 60.436 61.300 0.048 0.000 1.053 32 I CB 0.887 38.913 38.000 0.044 0.000 1.248 32 I HN 0.504 nan 8.210 nan 0.000 0.471 33 L N 2.390 123.660 121.223 0.078 0.000 2.554 33 L HA 0.173 4.514 4.340 0.001 0.000 0.226 33 L C 1.437 178.388 176.870 0.135 0.000 1.137 33 L CA 0.726 55.621 54.840 0.093 0.000 0.863 33 L CB -1.245 40.862 42.059 0.080 0.000 0.985 33 L HN 0.920 nan 8.230 nan 0.000 0.451 34 A N 1.090 123.993 122.820 0.138 0.000 2.062 34 A HA -0.211 4.110 4.320 0.001 0.000 0.330 34 A C 0.050 177.753 177.584 0.200 0.000 0.781 34 A CA 0.663 52.783 52.037 0.138 0.000 1.457 34 A CB -1.401 17.648 19.000 0.081 0.000 0.630 34 A HN 0.528 nan 8.150 nan 0.000 0.241 35 Y N 1.105 121.449 120.300 0.074 0.000 2.432 35 Y HA 0.788 5.339 4.550 0.001 0.000 0.322 35 Y C 0.253 176.210 175.900 0.096 0.000 1.246 35 Y CA -1.873 56.264 58.100 0.062 0.000 1.268 35 Y CB 0.706 39.176 38.460 0.017 0.000 1.276 35 Y HN 0.524 nan 8.280 nan 0.000 0.499 36 I N 2.118 122.782 120.570 0.157 0.000 2.519 36 I HA 0.120 4.291 4.170 0.001 0.000 0.287 36 I C 0.686 176.805 176.117 0.004 0.000 1.047 36 I CA -0.381 60.961 61.300 0.070 0.000 1.381 36 I CB 1.227 39.318 38.000 0.152 0.000 1.417 36 I HN 0.741 nan 8.210 nan 0.000 0.540 37 S N 3.339 118.995 115.700 -0.073 0.000 2.584 37 S HA 0.179 4.650 4.470 0.001 0.000 0.270 37 S C 1.328 175.935 174.600 0.012 0.000 1.346 37 S CA -0.019 58.146 58.200 -0.059 0.000 1.018 37 S CB 1.142 64.290 63.200 -0.088 0.000 0.899 37 S HN 0.833 nan 8.310 nan 0.000 0.542 38 G N 2.562 111.383 108.800 0.035 0.000 2.509 38 G HA2 -0.079 3.881 3.960 0.001 0.000 0.218 38 G HA3 -0.079 3.881 3.960 0.001 0.000 0.218 38 G C 1.388 176.286 174.900 -0.004 0.000 1.124 38 G CA 0.256 45.375 45.100 0.032 0.000 0.776 38 G HN 0.631 nan 8.290 nan 0.000 0.547 39 K N -0.148 120.219 120.400 -0.054 0.000 2.137 39 K HA 0.194 4.515 4.320 0.001 0.000 0.202 39 K C 2.429 178.883 176.600 -0.245 0.000 1.052 39 K CA 0.507 56.700 56.287 -0.156 0.000 0.961 39 K CB -0.209 32.172 32.500 -0.199 0.000 0.741 39 K HN 0.350 nan 8.250 nan 0.000 0.452 40 M N -0.077 119.441 119.600 -0.137 0.000 2.349 40 M HA -0.015 4.465 4.480 0.001 0.000 0.266 40 M C 1.968 178.274 176.300 0.010 0.000 1.076 40 M CA 1.118 56.373 55.300 -0.075 0.000 1.126 40 M CB -0.048 32.529 32.600 -0.039 0.000 1.392 40 M HN -0.012 nan 8.290 nan 0.000 0.440 41 R N -0.506 119.991 120.500 -0.005 0.000 2.148 41 R HA -0.004 4.337 4.340 0.001 0.000 0.223 41 R C 1.800 178.024 176.300 -0.126 0.000 1.088 41 R CA 0.993 57.064 56.100 -0.048 0.000 0.985 41 R CB -0.051 30.230 30.300 -0.032 0.000 0.880 41 R HN 0.206 nan 8.270 nan 0.000 0.451 42 M N -1.015 118.588 119.600 0.005 0.000 2.476 42 M HA 0.006 4.486 4.480 0.001 0.000 0.262 42 M C 0.633 177.059 176.300 0.209 0.000 1.111 42 M CA 1.448 56.784 55.300 0.060 0.000 1.127 42 M CB 0.304 32.995 32.600 0.151 0.000 1.376 42 M HN 0.009 nan 8.290 nan 0.000 0.465 43 H N -2.186 116.906 119.070 0.036 0.000 2.517 43 H HA 0.239 4.796 4.556 0.001 0.000 0.282 43 H C -0.109 175.357 175.328 0.230 0.000 1.023 43 H CA -0.151 55.972 56.048 0.125 0.000 1.169 43 H CB -0.282 29.517 29.762 0.062 0.000 1.454 43 H HN 0.249 nan 8.280 nan 0.000 0.556 44 Y N -0.497 119.881 120.300 0.130 0.000 2.745 44 Y HA -0.428 4.122 4.550 0.001 0.000 0.477 44 Y C 0.657 176.606 175.900 0.081 0.000 1.099 44 Y CA 1.117 59.268 58.100 0.085 0.000 2.900 44 Y CB -1.335 37.160 38.460 0.058 0.000 1.080 44 Y HN 0.128 nan 8.280 nan 0.000 0.599 45 I N 1.124 121.847 120.570 0.255 0.000 6.313 45 I HA -0.308 3.863 4.170 0.001 0.000 0.126 45 I C -0.151 176.047 176.117 0.136 0.000 1.413 45 I CA 0.447 61.837 61.300 0.151 0.000 2.511 45 I CB -0.265 37.797 38.000 0.103 0.000 2.664 45 I HN 0.202 nan 8.210 nan 0.000 0.292 46 R N 7.460 128.033 120.500 0.122 0.000 2.210 46 R HA 0.491 4.831 4.340 0.001 0.000 0.338 46 R C -0.161 176.182 176.300 0.071 0.000 1.062 46 R CA -0.517 55.654 56.100 0.119 0.000 0.902 46 R CB 0.261 30.626 30.300 0.108 0.000 1.050 46 R HN 0.495 nan 8.270 nan 0.000 0.461 47 I N 5.083 125.694 120.570 0.068 0.000 2.352 47 I HA 0.168 4.339 4.170 0.001 0.000 0.290 47 I C 0.661 176.708 176.117 -0.115 0.000 1.036 47 I CA -0.367 60.872 61.300 -0.102 0.000 1.336 47 I CB 0.672 38.478 38.000 -0.324 0.000 1.407 47 I HN 0.228 nan 8.210 nan 0.000 0.497 48 L N 8.189 129.341 121.223 -0.118 0.000 2.421 48 L HA 0.331 4.671 4.340 0.001 0.000 0.263 48 L C -1.509 175.283 176.870 -0.129 0.000 1.122 48 L CA -1.589 53.214 54.840 -0.061 0.000 0.804 48 L CB 0.563 42.604 42.059 -0.031 0.000 1.150 48 L HN 0.433 nan 8.230 nan 0.000 0.457 49 P HA 0.029 nan 4.420 nan 0.000 0.277 49 P C 0.344 177.622 177.300 -0.037 0.000 1.617 49 P CA 0.421 63.513 63.100 -0.014 0.000 0.829 49 P CB -0.092 31.650 31.700 0.070 0.000 1.774 50 G N -0.128 108.626 108.800 -0.078 0.000 5.362 50 G HA2 0.033 3.994 3.960 0.001 0.000 0.208 50 G HA3 0.033 3.994 3.960 0.001 0.000 0.208 50 G C -0.947 173.912 174.900 -0.068 0.000 1.166 50 G CA -0.420 44.646 45.100 -0.057 0.000 0.659 50 G HN 0.074 nan 8.290 nan 0.000 0.249 51 D N 0.317 120.654 120.400 -0.105 0.000 2.299 51 D HA 0.508 5.149 4.640 0.001 0.000 0.243 51 D C 0.016 176.265 176.300 -0.085 0.000 0.982 51 D CA -0.702 53.243 54.000 -0.091 0.000 0.924 51 D CB 2.124 42.857 40.800 -0.112 0.000 1.238 51 D HN 0.115 nan 8.370 nan 0.000 0.484 52 R N 0.925 121.389 120.500 -0.061 0.000 2.234 52 R HA 0.426 4.766 4.340 0.001 0.000 0.324 52 R C -1.003 175.264 176.300 -0.054 0.000 1.054 52 R CA -0.379 55.688 56.100 -0.054 0.000 0.912 52 R CB 0.023 30.298 30.300 -0.042 0.000 1.030 52 R HN 0.299 nan 8.270 nan 0.000 0.455 53 V N 1.742 121.619 119.914 -0.061 0.000 2.876 53 V HA 0.643 4.764 4.120 0.001 0.000 0.312 53 V C -0.656 175.401 176.094 -0.062 0.000 1.085 53 V CA -1.137 61.133 62.300 -0.050 0.000 0.945 53 V CB 2.213 33.998 31.823 -0.062 0.000 1.017 53 V HN 0.351 nan 8.190 nan 0.000 0.428 54 V N 3.438 123.315 119.914 -0.062 0.000 2.432 54 V HA 0.488 4.608 4.120 0.001 0.000 0.275 54 V C 0.115 176.176 176.094 -0.055 0.000 1.043 54 V CA -0.329 61.905 62.300 -0.110 0.000 0.925 54 V CB 1.381 33.045 31.823 -0.266 0.000 0.985 54 V HN 0.770 nan 8.190 nan 0.000 0.466 55 V N 3.971 123.849 119.914 -0.061 0.000 2.435 55 V HA 0.382 4.502 4.120 0.001 0.000 0.290 55 V C 0.175 176.242 176.094 -0.045 0.000 1.030 55 V CA -0.673 61.598 62.300 -0.048 0.000 0.881 55 V CB 1.607 33.408 31.823 -0.037 0.000 0.983 55 V HN 0.922 nan 8.190 nan 0.000 0.445 56 E N 4.459 124.630 120.200 -0.049 0.000 1.986 56 E HA 0.417 4.767 4.350 0.001 0.000 0.264 56 E C -0.824 175.758 176.600 -0.030 0.000 1.023 56 E CA -0.298 56.080 56.400 -0.037 0.000 0.834 56 E CB 0.460 30.137 29.700 -0.038 0.000 1.111 56 E HN 0.634 nan 8.360 nan 0.000 0.417 57 I N 2.576 123.134 120.570 -0.020 0.000 2.353 57 I HA 0.232 4.403 4.170 0.001 0.000 0.293 57 I C 0.328 176.441 176.117 -0.007 0.000 0.992 57 I CA -0.772 60.525 61.300 -0.005 0.000 1.268 57 I CB 1.601 39.597 38.000 -0.006 0.000 1.387 57 I HN 0.200 nan 8.210 nan 0.000 0.478 58 T N 6.835 121.398 114.554 0.015 0.000 2.845 58 T HA 0.211 4.561 4.350 0.001 0.000 0.288 58 T C -1.349 173.328 174.700 -0.037 0.000 0.980 58 T CA -1.093 61.007 62.100 0.000 0.000 1.071 58 T CB 1.359 70.275 68.868 0.081 0.000 0.941 58 T HN 0.528 nan 8.240 nan 0.000 0.487 59 P HA -0.054 nan 4.420 nan 0.000 0.233 59 P C 0.673 177.899 177.300 -0.123 0.000 1.167 59 P CA 0.936 63.935 63.100 -0.168 0.000 0.770 59 P CB 0.084 31.626 31.700 -0.262 0.000 0.837 60 Y N -0.029 120.280 120.300 0.016 0.000 2.263 60 Y HA 0.002 4.552 4.550 0.001 0.000 0.292 60 Y C 1.041 176.951 175.900 0.017 0.000 1.130 60 Y CA 0.345 58.455 58.100 0.015 0.000 1.179 60 Y CB 0.096 38.565 38.460 0.016 0.000 0.998 60 Y HN -0.063 nan 8.280 nan 0.000 0.532 61 D N -0.904 119.599 120.400 0.171 0.000 2.473 61 D HA 0.164 4.805 4.640 0.001 0.000 0.253 61 D C -2.022 174.323 176.300 0.074 0.000 1.233 61 D CA -2.269 51.797 54.000 0.109 0.000 0.908 61 D CB 1.735 42.599 40.800 0.107 0.000 1.170 61 D HN -0.090 nan 8.370 nan 0.000 0.558 62 P HA -0.072 nan 4.420 nan 0.000 0.219 62 P C 0.974 178.299 177.300 0.041 0.000 1.150 62 P CA 0.807 63.930 63.100 0.037 0.000 0.814 62 P CB 0.368 32.085 31.700 0.029 0.000 0.787 63 T N -0.731 113.851 114.554 0.046 0.000 2.995 63 T HA 0.025 4.376 4.350 0.001 0.000 0.269 63 T C 1.029 175.768 174.700 0.065 0.000 1.091 63 T CA 0.547 62.676 62.100 0.048 0.000 1.128 63 T CB -0.132 68.760 68.868 0.040 0.000 0.891 63 T HN 0.032 nan 8.240 nan 0.000 0.492 64 R N 1.405 121.953 120.500 0.080 0.000 2.368 64 R HA 0.733 5.074 4.340 0.001 0.000 0.302 64 R C 0.364 176.733 176.300 0.115 0.000 1.002 64 R CA -0.433 55.739 56.100 0.120 0.000 0.929 64 R CB 1.350 31.733 30.300 0.138 0.000 1.073 64 R HN 0.349 nan 8.270 nan 0.000 0.464 65 G N 0.594 109.470 108.800 0.126 0.000 2.866 65 G HA2 0.650 4.611 3.960 0.001 0.000 0.289 65 G HA3 0.650 4.611 3.960 0.001 0.000 0.289 65 G C -1.365 173.487 174.900 -0.080 0.000 1.396 65 G CA -0.600 44.525 45.100 0.041 0.000 0.848 65 G HN 0.351 nan 8.290 nan 0.000 0.515 66 R N 0.011 120.403 120.500 -0.180 0.000 2.508 66 R HA 0.319 4.660 4.340 0.001 0.000 0.283 66 R C -1.091 175.081 176.300 -0.213 0.000 1.120 66 R CA -0.680 55.179 56.100 -0.402 0.000 0.958 66 R CB 1.379 31.400 30.300 -0.465 0.000 1.215 66 R HN 0.462 nan 8.270 nan 0.000 0.427 67 I N 5.810 126.269 120.570 -0.184 0.000 2.494 67 I HA -0.003 4.168 4.170 0.001 0.000 0.289 67 I C 1.264 177.349 176.117 -0.053 0.000 1.106 67 I CA -0.145 61.111 61.300 -0.073 0.000 1.369 67 I CB 1.136 39.122 38.000 -0.023 0.000 1.410 67 I HN 0.464 nan 8.210 nan 0.000 0.523 68 V N 5.897 125.818 119.914 0.013 0.000 2.502 68 V HA -0.035 4.086 4.120 0.001 0.000 0.234 68 V C 0.362 176.524 176.094 0.113 0.000 1.072 68 V CA 0.462 62.803 62.300 0.069 0.000 1.094 68 V CB -0.624 31.302 31.823 0.173 0.000 0.761 68 V HN 0.425 nan 8.190 nan 0.000 0.489 69 Y N 2.184 122.447 120.300 -0.060 0.000 2.304 69 Y HA 0.481 5.032 4.550 0.001 0.000 0.327 69 Y C 0.973 176.843 175.900 -0.049 0.000 1.209 69 Y CA -1.148 56.922 58.100 -0.050 0.000 1.299 69 Y CB 0.335 38.770 38.460 -0.042 0.000 1.249 69 Y HN 0.330 nan 8.280 nan 0.000 0.519 70 R N 2.154 122.705 120.500 0.085 0.000 2.198 70 R HA 0.558 4.899 4.340 0.001 0.000 0.339 70 R C -0.656 175.676 176.300 0.053 0.000 1.020 70 R CA -1.041 55.083 56.100 0.040 0.000 0.864 70 R CB 0.579 30.885 30.300 0.011 0.000 1.105 70 R HN 0.587 nan 8.270 nan 0.000 0.463 71 K N 0.000 120.417 120.400 0.029 0.000 0.000 71 K HA 0.000 4.321 4.320 0.001 0.000 0.000 71 K CA 0.000 56.296 56.287 0.015 0.000 0.000 71 K CB 0.000 32.504 32.500 0.006 0.000 0.000 71 K HN 0.000 nan 8.250 nan 0.000 0.000