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 1i4k_1_W DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP A 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 3 P HA 0.000 nan 4.420 nan 0.000 0.000 3 P C 0.000 177.299 177.300 -0.001 0.000 0.000 3 P CA 0.000 63.099 63.100 -0.002 0.000 0.000 3 P CB 0.000 31.697 31.700 -0.005 0.000 0.000 4 R N 1.072 121.572 120.500 -0.001 0.000 2.338 4 R HA 0.422 4.763 4.340 0.002 0.000 0.317 4 R C -1.914 174.381 176.300 -0.008 0.000 0.968 4 R CA -1.520 54.580 56.100 0.000 0.000 0.849 4 R CB 1.023 31.327 30.300 0.008 0.000 1.128 4 R HN 0.221 nan 8.270 nan 0.000 0.448 5 P HA -0.204 nan 4.420 nan 0.000 0.214 5 P C 0.997 178.267 177.300 -0.050 0.000 1.163 5 P CA 1.302 64.388 63.100 -0.024 0.000 0.889 5 P CB 0.187 31.881 31.700 -0.011 0.000 0.790 6 L N -0.731 120.471 121.223 -0.036 0.000 2.263 6 L HA -0.200 4.141 4.340 0.002 0.000 0.216 6 L C 1.739 178.556 176.870 -0.088 0.000 1.111 6 L CA 1.292 56.093 54.840 -0.065 0.000 0.773 6 L CB -0.769 41.324 42.059 0.056 0.000 0.906 6 L HN 0.071 nan 8.230 nan 0.000 0.439 7 D N -0.734 119.645 120.400 -0.035 0.000 2.277 7 D HA -0.074 4.567 4.640 0.002 0.000 0.208 7 D C 2.226 178.494 176.300 -0.053 0.000 0.962 7 D CA 0.821 54.810 54.000 -0.018 0.000 0.865 7 D CB 0.373 41.174 40.800 0.002 0.000 0.939 7 D HN 0.177 nan 8.370 nan 0.000 0.510 8 V N 1.189 121.058 119.914 -0.074 0.000 2.548 8 V HA -0.141 3.980 4.120 0.002 0.000 0.249 8 V C 2.583 178.604 176.094 -0.121 0.000 1.055 8 V CA 0.763 63.019 62.300 -0.073 0.000 1.065 8 V CB -0.168 31.620 31.823 -0.057 0.000 0.681 8 V HN 0.198 nan 8.190 nan 0.000 0.462 9 L N 0.312 121.398 121.223 -0.229 0.000 2.005 9 L HA -0.168 4.173 4.340 0.002 0.000 0.207 9 L C 2.582 179.247 176.870 -0.342 0.000 1.072 9 L CA 1.804 56.402 54.840 -0.404 0.000 0.744 9 L CB -0.699 40.855 42.059 -0.842 0.000 0.895 9 L HN 0.421 nan 8.230 nan 0.000 0.433 10 N N 0.713 119.262 118.700 -0.253 0.000 2.258 10 N HA -0.220 4.521 4.740 0.002 0.000 0.187 10 N C 1.803 177.337 175.510 0.040 0.000 1.012 10 N CA 1.304 54.394 53.050 0.067 0.000 0.870 10 N CB 0.090 38.680 38.487 0.171 0.000 0.977 10 N HN 0.257 nan 8.380 nan 0.000 0.434 11 R N -0.564 119.929 120.500 -0.012 0.000 2.275 11 R HA 0.202 4.543 4.340 0.002 0.000 0.199 11 R C 1.728 178.027 176.300 -0.001 0.000 0.989 11 R CA 0.385 56.485 56.100 0.000 0.000 1.016 11 R CB 0.264 30.559 30.300 -0.008 0.000 0.918 11 R HN 0.062 nan 8.270 nan 0.000 0.473 12 S N 0.216 115.906 115.700 -0.017 0.000 2.575 12 S HA 0.182 4.653 4.470 0.002 0.000 0.215 12 S C 0.433 175.044 174.600 0.017 0.000 0.966 12 S CA -0.228 57.967 58.200 -0.008 0.000 0.911 12 S CB 0.129 63.312 63.200 -0.029 0.000 0.780 12 S HN 0.172 nan 8.310 nan 0.000 0.514 13 L N 2.268 123.516 121.223 0.042 0.000 2.543 13 L HA -0.017 4.324 4.340 0.002 0.000 0.285 13 L C 0.770 177.665 176.870 0.041 0.000 1.236 13 L CA 0.114 54.994 54.840 0.066 0.000 0.871 13 L CB 0.210 42.323 42.059 0.089 0.000 1.121 13 L HN 0.164 nan 8.230 nan 0.000 0.501 14 K N -0.111 120.313 120.400 0.039 0.000 3.274 14 K HA -0.170 4.151 4.320 0.002 0.000 0.305 14 K C -0.260 176.354 176.600 0.024 0.000 1.225 14 K CA 0.823 57.127 56.287 0.028 0.000 0.904 14 K CB -1.807 30.707 32.500 0.024 0.000 1.227 14 K HN 0.636 nan 8.250 nan 0.000 0.453 15 S N 0.669 116.383 115.700 0.025 0.000 2.566 15 S HA 0.534 5.005 4.470 0.002 0.000 0.298 15 S C -2.515 172.100 174.600 0.025 0.000 1.083 15 S CA -1.211 57.002 58.200 0.021 0.000 0.978 15 S CB 2.756 65.966 63.200 0.017 0.000 1.073 15 S HN -0.048 nan 8.310 nan 0.000 0.491 16 P HA 0.252 nan 4.420 nan 0.000 0.271 16 P C -0.734 176.588 177.300 0.036 0.000 1.216 16 P CA -0.174 62.946 63.100 0.032 0.000 0.771 16 P CB 0.570 32.289 31.700 0.031 0.000 0.864 17 V N 1.283 121.225 119.914 0.046 0.000 3.160 17 V HA 0.635 4.756 4.120 0.002 0.000 0.310 17 V C -0.412 175.727 176.094 0.075 0.000 1.181 17 V CA -1.237 61.096 62.300 0.055 0.000 1.047 17 V CB 2.223 34.073 31.823 0.045 0.000 1.068 17 V HN 0.307 nan 8.190 nan 0.000 0.441 18 I N 1.425 122.053 120.570 0.096 0.000 2.406 18 I HA 0.631 4.802 4.170 0.002 0.000 0.290 18 I C -0.977 175.200 176.117 0.101 0.000 0.999 18 I CA -0.921 60.445 61.300 0.111 0.000 1.124 18 I CB 2.074 40.162 38.000 0.148 0.000 1.289 18 I HN 0.432 nan 8.210 nan 0.000 0.441 19 V N 6.372 126.317 119.914 0.052 0.000 2.487 19 V HA 0.459 4.580 4.120 0.002 0.000 0.298 19 V C -0.136 175.854 176.094 -0.173 0.000 1.028 19 V CA -0.720 61.559 62.300 -0.034 0.000 0.860 19 V CB 1.894 33.736 31.823 0.032 0.000 0.991 19 V HN 0.700 nan 8.190 nan 0.000 0.427 20 R N 4.856 125.042 120.500 -0.524 0.000 2.393 20 R HA 0.768 5.109 4.340 0.002 0.000 0.310 20 R C -1.257 174.843 176.300 -0.335 0.000 0.968 20 R CA -0.434 55.312 56.100 -0.590 0.000 0.867 20 R CB 0.997 30.521 30.300 -1.294 0.000 1.124 20 R HN 0.718 nan 8.270 nan 0.000 0.450 21 L N 2.737 123.866 121.223 -0.157 0.000 2.335 21 L HA 0.529 4.870 4.340 0.002 0.000 0.268 21 L C 0.092 176.927 176.870 -0.059 0.000 1.016 21 L CA -1.325 53.475 54.840 -0.067 0.000 0.805 21 L CB 1.440 43.510 42.059 0.018 0.000 1.311 21 L HN 0.560 nan 8.230 nan 0.000 0.456 22 K N 0.256 120.641 120.400 -0.026 0.000 2.355 22 K HA 0.313 4.634 4.320 0.002 0.000 0.270 22 K C 0.794 177.387 176.600 -0.012 0.000 1.003 22 K CA 0.643 56.922 56.287 -0.014 0.000 0.957 22 K CB 0.402 32.901 32.500 -0.002 0.000 0.939 22 K HN 0.887 nan 8.250 nan 0.000 0.482 23 G N 0.647 109.441 108.800 -0.009 0.000 2.176 23 G HA2 -0.257 3.704 3.960 0.002 0.000 0.253 23 G HA3 -0.257 3.704 3.960 0.002 0.000 0.253 23 G C 0.808 175.697 174.900 -0.017 0.000 0.979 23 G CA 0.375 45.470 45.100 -0.010 0.000 0.641 23 G HN 1.161 nan 8.290 nan 0.000 0.530 24 G N -0.621 108.164 108.800 -0.025 0.000 2.268 24 G HA2 -0.242 3.719 3.960 0.002 0.000 0.240 24 G HA3 -0.242 3.719 3.960 0.002 0.000 0.240 24 G C 0.504 175.371 174.900 -0.056 0.000 1.010 24 G CA 1.106 46.186 45.100 -0.033 0.000 0.618 24 G HN 1.374 nan 8.290 nan 0.000 0.516 25 R N 1.487 121.952 120.500 -0.058 0.000 2.698 25 R HA 0.436 4.777 4.340 0.002 0.000 0.266 25 R C 0.012 176.249 176.300 -0.104 0.000 1.026 25 R CA 0.845 56.891 56.100 -0.090 0.000 1.102 25 R CB 0.226 30.485 30.300 -0.069 0.000 0.978 25 R HN 0.482 nan 8.270 nan 0.000 0.436 26 E N 2.660 122.756 120.200 -0.173 0.000 2.340 26 E HA 0.334 4.685 4.350 0.002 0.000 0.273 26 E C -1.687 174.763 176.600 -0.249 0.000 0.891 26 E CA -0.723 55.595 56.400 -0.138 0.000 0.757 26 E CB 1.156 30.794 29.700 -0.104 0.000 1.231 26 E HN 0.417 nan 8.360 nan 0.000 0.439 27 F N 1.541 121.458 119.950 -0.056 0.000 2.540 27 F HA 0.529 5.057 4.527 0.002 0.000 0.317 27 F C -0.025 175.764 175.800 -0.018 0.000 1.104 27 F CA -0.692 57.289 58.000 -0.031 0.000 0.913 27 F CB 2.015 40.996 39.000 -0.030 0.000 1.170 27 F HN 0.210 nan 8.300 nan 0.000 0.450 28 R N 1.837 122.449 120.500 0.187 0.000 2.480 28 R HA 0.806 5.147 4.340 0.002 0.000 0.306 28 R C -0.445 175.935 176.300 0.133 0.000 0.958 28 R CA -0.866 55.305 56.100 0.120 0.000 0.861 28 R CB 1.980 32.318 30.300 0.063 0.000 1.171 28 R HN 0.891 nan 8.270 nan 0.000 0.445 29 G N 0.403 109.262 108.800 0.099 0.000 2.342 29 G HA2 0.133 4.094 3.960 0.002 0.000 0.297 29 G HA3 0.133 4.094 3.960 0.002 0.000 0.297 29 G C -1.329 173.602 174.900 0.052 0.000 1.313 29 G CA -0.618 44.528 45.100 0.077 0.000 0.830 29 G HN 0.317 nan 8.290 nan 0.000 0.506 30 T N 1.205 115.783 114.554 0.039 0.000 2.749 30 T HA 0.393 4.744 4.350 0.002 0.000 0.295 30 T C 0.253 174.970 174.700 0.028 0.000 0.936 30 T CA -0.145 61.974 62.100 0.032 0.000 1.060 30 T CB 1.129 70.013 68.868 0.027 0.000 0.904 30 T HN 0.614 nan 8.240 nan 0.000 0.500 31 L N 3.655 124.897 121.223 0.031 0.000 2.500 31 L HA 0.207 4.548 4.340 0.002 0.000 0.272 31 L C 0.638 177.536 176.870 0.047 0.000 1.149 31 L CA 0.531 55.394 54.840 0.037 0.000 0.897 31 L CB 0.321 42.402 42.059 0.037 0.000 1.178 31 L HN 0.586 nan 8.230 nan 0.000 0.473 32 D N 2.929 123.355 120.400 0.043 0.000 2.431 32 D HA 0.425 5.066 4.640 0.002 0.000 0.213 32 D C 0.043 176.371 176.300 0.046 0.000 1.130 32 D CA 0.689 54.712 54.000 0.038 0.000 0.834 32 D CB 0.424 41.234 40.800 0.016 0.000 0.985 32 D HN 0.772 nan 8.370 nan 0.000 0.504 33 G N -0.251 108.605 108.800 0.094 0.000 2.358 33 G HA2 0.401 4.362 3.960 0.002 0.000 0.303 33 G HA3 0.401 4.362 3.960 0.002 0.000 0.303 33 G C -1.698 173.295 174.900 0.155 0.000 1.537 33 G CA -0.574 44.572 45.100 0.077 0.000 0.928 33 G HN 0.156 nan 8.290 nan 0.000 0.656 34 Y N -0.896 119.390 120.300 -0.024 0.000 2.750 34 Y HA 0.820 5.370 4.550 0.000 0.000 0.335 34 Y C -0.935 174.945 175.900 -0.033 0.000 1.252 34 Y CA -0.782 57.303 58.100 -0.025 0.000 1.064 34 Y CB 1.166 39.615 38.460 -0.019 0.000 1.321 34 Y HN 0.926 nan 8.280 nan 0.000 0.451 35 D N -0.261 120.121 120.400 -0.031 0.000 2.732 35 D HA 0.350 4.991 4.640 0.002 0.000 0.292 35 D C 0.150 176.441 176.300 -0.015 0.000 1.135 35 D CA -0.697 53.215 54.000 -0.146 0.000 1.071 35 D CB 0.904 41.620 40.800 -0.140 0.000 1.457 35 D HN 0.392 nan 8.370 nan 0.000 0.547 36 I N 0.008 120.471 120.570 -0.178 0.000 2.248 36 I HA -0.249 3.922 4.170 0.002 0.000 0.248 36 I C 1.835 177.878 176.117 -0.124 0.000 1.107 36 I CA 1.471 62.663 61.300 -0.180 0.000 1.373 36 I CB -0.794 37.015 38.000 -0.318 0.000 1.055 36 I HN 0.450 nan 8.210 nan 0.000 0.418 37 H N -0.546 118.555 119.070 0.052 0.000 2.555 37 H HA 0.176 4.733 4.556 0.002 0.000 0.269 37 H C 1.243 176.601 175.328 0.050 0.000 0.988 37 H CA 0.442 56.514 56.048 0.040 0.000 1.178 37 H CB -0.177 29.599 29.762 0.023 0.000 1.373 37 H HN 0.315 nan 8.280 nan 0.000 0.588 38 M N 0.441 120.131 119.600 0.149 0.000 2.943 38 M HA -0.181 4.300 4.480 0.002 0.000 0.224 38 M C -0.834 175.533 176.300 0.112 0.000 0.515 38 M CA 0.018 55.397 55.300 0.132 0.000 0.796 38 M CB -0.892 31.761 32.600 0.088 0.000 2.885 38 M HN 0.167 nan 8.290 nan 0.000 0.509 39 N N 1.504 120.275 118.700 0.117 0.000 2.518 39 N HA 0.608 5.349 4.740 0.002 0.000 0.266 39 N C -0.500 175.050 175.510 0.067 0.000 1.196 39 N CA 0.352 53.446 53.050 0.073 0.000 0.947 39 N CB 0.805 39.336 38.487 0.072 0.000 1.098 39 N HN 0.397 nan 8.380 nan 0.000 0.450 40 L N 0.691 121.926 121.223 0.020 0.000 2.333 40 L HA 0.636 4.977 4.340 0.002 0.000 0.263 40 L C -0.456 176.394 176.870 -0.034 0.000 1.014 40 L CA -1.120 53.730 54.840 0.017 0.000 0.820 40 L CB 2.038 44.094 42.059 -0.005 0.000 1.352 40 L HN 0.029 nan 8.230 nan 0.000 0.421 41 V N 2.956 122.862 119.914 -0.014 0.000 2.531 41 V HA 0.511 4.632 4.120 0.002 0.000 0.301 41 V C -0.358 175.716 176.094 -0.033 0.000 1.034 41 V CA -0.359 61.917 62.300 -0.039 0.000 0.865 41 V CB 2.080 33.891 31.823 -0.020 0.000 0.995 41 V HN 0.473 nan 8.190 nan 0.000 0.424 42 L N 5.379 126.564 121.223 -0.064 0.000 2.362 42 L HA 0.647 4.988 4.340 0.002 0.000 0.271 42 L C -0.739 176.119 176.870 -0.019 0.000 1.002 42 L CA -0.587 54.231 54.840 -0.036 0.000 0.818 42 L CB 2.257 44.283 42.059 -0.055 0.000 1.298 42 L HN 0.387 nan 8.230 nan 0.000 0.420 43 L N 1.284 122.510 121.223 0.005 0.000 2.334 43 L HA 0.368 4.709 4.340 0.002 0.000 0.270 43 L C 0.126 177.013 176.870 0.027 0.000 1.018 43 L CA -0.597 54.251 54.840 0.012 0.000 0.811 43 L CB 1.476 43.542 42.059 0.012 0.000 1.271 43 L HN 0.717 nan 8.230 nan 0.000 0.443 44 D N 1.901 122.320 120.400 0.030 0.000 2.980 44 D HA -0.176 4.465 4.640 0.002 0.000 0.218 44 D C -0.711 175.624 176.300 0.057 0.000 1.225 44 D CA 0.740 54.763 54.000 0.038 0.000 0.804 44 D CB -0.013 40.806 40.800 0.030 0.000 0.906 44 D HN 0.649 nan 8.370 nan 0.000 0.396 45 A N 2.823 125.692 122.820 0.081 0.000 2.350 45 A HA 0.784 5.105 4.320 0.002 0.000 0.318 45 A C -0.306 177.368 177.584 0.150 0.000 1.132 45 A CA -0.636 51.483 52.037 0.137 0.000 0.811 45 A CB 1.409 20.523 19.000 0.190 0.000 1.313 45 A HN 0.298 nan 8.150 nan 0.000 0.454 46 E N 0.419 120.712 120.200 0.155 0.000 2.272 46 E HA 0.357 4.708 4.350 0.002 0.000 0.269 46 E C -1.249 175.287 176.600 -0.106 0.000 0.877 46 E CA -0.564 55.864 56.400 0.046 0.000 0.755 46 E CB 2.509 32.211 29.700 0.004 0.000 1.192 46 E HN 0.693 nan 8.360 nan 0.000 0.422 47 E N 3.469 123.493 120.200 -0.293 0.000 2.249 47 E HA 0.394 4.745 4.350 0.002 0.000 0.280 47 E C -1.066 175.275 176.600 -0.432 0.000 1.016 47 E CA -0.432 55.492 56.400 -0.793 0.000 0.830 47 E CB 0.834 30.152 29.700 -0.637 0.000 1.081 47 E HN 0.410 nan 8.360 nan 0.000 0.395 48 I N 3.668 123.978 120.570 -0.434 0.000 2.466 48 I HA 0.219 4.390 4.170 0.002 0.000 0.289 48 I C -0.843 175.160 176.117 -0.190 0.000 1.026 48 I CA -0.681 60.481 61.300 -0.230 0.000 1.078 48 I CB 2.063 39.969 38.000 -0.158 0.000 1.249 48 I HN 0.456 nan 8.210 nan 0.000 0.429 49 Q N 4.586 124.308 119.800 -0.130 0.000 2.305 49 Q HA 0.429 4.770 4.340 0.002 0.000 0.271 49 Q C -0.466 175.496 176.000 -0.062 0.000 1.046 49 Q CA -0.480 55.266 55.803 -0.095 0.000 0.798 49 Q CB 1.384 30.068 28.738 -0.089 0.000 1.286 49 Q HN 0.486 nan 8.270 nan 0.000 0.435 50 N N 2.967 121.639 118.700 -0.047 0.000 2.710 50 N HA -0.245 4.496 4.740 0.002 0.000 0.249 50 N C 0.423 175.916 175.510 -0.029 0.000 1.059 50 N CA 1.771 54.802 53.050 -0.031 0.000 0.720 50 N CB -1.130 37.342 38.487 -0.027 0.000 0.983 50 N HN 1.070 nan 8.380 nan 0.000 0.544 51 G N -1.342 107.438 108.800 -0.033 0.000 2.176 51 G HA2 -0.324 3.637 3.960 0.002 0.000 0.253 51 G HA3 -0.324 3.637 3.960 0.002 0.000 0.253 51 G C -0.281 174.600 174.900 -0.031 0.000 0.979 51 G CA 0.497 45.581 45.100 -0.027 0.000 0.641 51 G HN 0.849 nan 8.290 nan 0.000 0.530 52 E N -0.335 119.841 120.200 -0.041 0.000 2.266 52 E HA 0.623 4.974 4.350 0.002 0.000 0.268 52 E C -0.530 176.036 176.600 -0.057 0.000 0.879 52 E CA -1.161 55.215 56.400 -0.040 0.000 0.762 52 E CB 2.438 32.118 29.700 -0.033 0.000 1.199 52 E HN 0.195 nan 8.360 nan 0.000 0.422 53 V N 4.061 123.944 119.914 -0.052 0.000 2.381 53 V HA -0.045 4.076 4.120 0.002 0.000 0.257 53 V C 1.308 177.364 176.094 -0.063 0.000 1.057 53 V CA -0.017 62.244 62.300 -0.065 0.000 1.013 53 V CB 0.501 32.297 31.823 -0.045 0.000 1.069 53 V HN 0.708 nan 8.190 nan 0.000 0.484 54 V N 4.811 124.673 119.914 -0.087 0.000 2.343 54 V HA -0.079 4.042 4.120 0.002 0.000 0.247 54 V C 1.165 177.230 176.094 -0.049 0.000 1.051 54 V CA 1.854 64.111 62.300 -0.071 0.000 1.036 54 V CB -0.454 31.311 31.823 -0.096 0.000 0.654 54 V HN 0.885 nan 8.190 nan 0.000 0.451 55 R N -1.195 119.272 120.500 -0.054 0.000 2.728 55 R HA 0.442 4.783 4.340 0.002 0.000 0.274 55 R C -1.682 174.617 176.300 -0.002 0.000 1.030 55 R CA -0.761 55.329 56.100 -0.016 0.000 0.876 55 R CB 1.636 31.939 30.300 0.004 0.000 1.259 55 R HN 0.112 nan 8.270 nan 0.000 0.468 56 K N 1.675 122.089 120.400 0.023 0.000 2.507 56 K HA 0.396 4.717 4.320 0.002 0.000 0.252 56 K C -1.148 175.485 176.600 0.055 0.000 0.943 56 K CA -0.788 55.523 56.287 0.039 0.000 0.808 56 K CB 2.347 34.862 32.500 0.024 0.000 1.142 56 K HN 0.391 nan 8.250 nan 0.000 0.426 57 V N -1.061 118.902 119.914 0.082 0.000 2.680 57 V HA 0.555 4.676 4.120 0.002 0.000 0.309 57 V C 0.930 177.057 176.094 0.056 0.000 1.052 57 V CA -0.659 61.685 62.300 0.074 0.000 0.908 57 V CB 1.604 33.490 31.823 0.104 0.000 1.001 57 V HN 0.835 nan 8.190 nan 0.000 0.431 58 G N 2.194 111.016 108.800 0.036 0.000 2.471 58 G HA2 0.270 4.231 3.960 0.002 0.000 0.219 58 G HA3 0.270 4.231 3.960 0.002 0.000 0.219 58 G C 0.562 175.473 174.900 0.019 0.000 1.125 58 G CA 0.978 46.093 45.100 0.025 0.000 0.775 58 G HN 1.592 nan 8.290 nan 0.000 0.548 59 S N -2.659 113.050 115.700 0.015 0.000 2.587 59 S HA 0.584 5.055 4.470 0.002 0.000 0.269 59 S C -1.693 172.892 174.600 -0.026 0.000 1.154 59 S CA -0.355 57.841 58.200 -0.006 0.000 0.824 59 S CB 2.206 65.400 63.200 -0.011 0.000 1.118 59 S HN 0.978 nan 8.310 nan 0.000 0.462 60 V N 1.061 120.929 119.914 -0.075 0.000 2.950 60 V HA 0.650 4.771 4.120 0.002 0.000 0.295 60 V C -1.749 174.243 176.094 -0.170 0.000 1.297 60 V CA -0.426 61.789 62.300 -0.142 0.000 0.962 60 V CB 1.810 33.466 31.823 -0.278 0.000 1.081 60 V HN 1.132 nan 8.190 nan 0.000 0.432 61 V N 7.635 127.465 119.914 -0.139 0.000 2.394 61 V HA 0.581 4.702 4.120 0.002 0.000 0.282 61 V C -0.011 175.993 176.094 -0.150 0.000 1.031 61 V CA -0.369 61.862 62.300 -0.114 0.000 0.881 61 V CB 1.522 33.308 31.823 -0.063 0.000 0.982 61 V HN 0.697 nan 8.190 nan 0.000 0.451 62 I N 4.959 125.438 120.570 -0.153 0.000 2.406 62 I HA 0.470 4.641 4.170 0.002 0.000 0.290 62 I C 0.307 176.387 176.117 -0.061 0.000 0.999 62 I CA -0.789 60.422 61.300 -0.148 0.000 1.124 62 I CB 1.587 39.454 38.000 -0.221 0.000 1.289 62 I HN 0.426 nan 8.210 nan 0.000 0.441 63 R N 4.151 124.629 120.500 -0.036 0.000 2.404 63 R HA 0.075 4.416 4.340 0.002 0.000 0.315 63 R C 1.260 177.563 176.300 0.004 0.000 1.032 63 R CA 0.055 56.150 56.100 -0.008 0.000 0.992 63 R CB 0.797 31.092 30.300 -0.008 0.000 0.959 63 R HN 0.957 nan 8.270 nan 0.000 0.428 64 G N 2.517 111.335 108.800 0.030 0.000 2.517 64 G HA2 -0.350 3.611 3.960 0.002 0.000 0.222 64 G HA3 -0.350 3.611 3.960 0.002 0.000 0.222 64 G C 1.051 175.972 174.900 0.035 0.000 1.109 64 G CA 1.025 46.153 45.100 0.047 0.000 0.746 64 G HN 0.647 nan 8.290 nan 0.000 0.576 65 D N 0.624 121.036 120.400 0.020 0.000 2.263 65 D HA -0.119 4.522 4.640 0.002 0.000 0.208 65 D C 2.435 178.740 176.300 0.008 0.000 0.971 65 D CA 1.848 55.853 54.000 0.009 0.000 0.867 65 D CB -0.326 40.468 40.800 -0.009 0.000 0.929 65 D HN 0.370 nan 8.370 nan 0.000 0.492 66 T N -2.751 111.807 114.554 0.006 0.000 3.069 66 T HA 0.220 4.571 4.350 0.002 0.000 0.252 66 T C 0.662 175.360 174.700 -0.004 0.000 1.053 66 T CA -0.391 61.712 62.100 0.004 0.000 0.964 66 T CB -0.166 68.709 68.868 0.010 0.000 1.005 66 T HN -0.132 nan 8.240 nan 0.000 0.532 67 V N 2.216 122.128 119.914 -0.004 0.000 2.614 67 V HA 0.235 4.356 4.120 0.002 0.000 0.291 67 V C 1.403 177.486 176.094 -0.017 0.000 1.049 67 V CA -0.357 61.930 62.300 -0.022 0.000 1.038 67 V CB 1.451 33.269 31.823 -0.007 0.000 0.980 67 V HN 0.207 nan 8.190 nan 0.000 0.481 68 V N 3.813 123.688 119.914 -0.066 0.000 2.627 68 V HA 0.274 4.395 4.120 0.002 0.000 0.239 68 V C 0.205 176.369 176.094 0.117 0.000 1.077 68 V CA 1.013 63.312 62.300 -0.002 0.000 1.103 68 V CB 0.067 31.861 31.823 -0.047 0.000 0.802 68 V HN 0.854 nan 8.190 nan 0.000 0.482 69 F N -2.080 117.881 119.950 0.018 0.000 2.713 69 F HA 0.836 5.364 4.527 0.001 0.000 0.311 69 F C -1.475 174.331 175.800 0.010 0.000 1.141 69 F CA -1.596 56.409 58.000 0.009 0.000 0.939 69 F CB 1.384 40.388 39.000 0.006 0.000 1.325 69 F HN -0.300 nan 8.300 nan 0.000 0.453 70 V N 1.623 121.750 119.914 0.356 0.000 2.623 70 V HA 0.715 4.836 4.120 0.002 0.000 0.304 70 V C -0.903 175.323 176.094 0.221 0.000 1.054 70 V CA -0.502 61.928 62.300 0.217 0.000 0.882 70 V CB 1.347 33.211 31.823 0.069 0.000 1.002 70 V HN 1.015 nan 8.190 nan 0.000 0.424 71 S N 5.904 121.737 115.700 0.221 0.000 2.538 71 S HA 0.713 5.184 4.470 0.002 0.000 0.288 71 S C -2.916 171.733 174.600 0.082 0.000 1.108 71 S CA -1.481 56.795 58.200 0.126 0.000 0.971 71 S CB 2.487 65.762 63.200 0.125 0.000 1.041 71 S HN 0.583 nan 8.310 nan 0.000 0.483 72 P HA 0.260 nan 4.420 nan 0.000 0.271 72 P C -0.227 177.093 177.300 0.034 0.000 1.216 72 P CA -0.181 62.937 63.100 0.030 0.000 0.776 72 P CB 0.602 32.309 31.700 0.012 0.000 0.881 73 A N 0.000 122.841 122.820 0.035 0.000 0.000 73 A HA 0.000 4.321 4.320 0.002 0.000 0.000 73 A CA 0.000 52.057 52.037 0.034 0.000 0.000 73 A CB 0.000 19.020 19.000 0.034 0.000 0.000 73 A HN 0.000 nan 8.150 nan 0.000 0.000