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 1gru_1_O DATA FIRST_RESID 1 DATA SEQUENCE MNIRPLHDRV IVKRKEVETK SAGGIVLTGS AAAKSTRGEV LAVGNGRILE DATA SEQUENCE NGEVKPLDVK VGDIVIFNDG YGVKSEKIDN EEVLIMSESD ILAIVEA 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 N N 1.664 120.357 118.700 -0.011 0.000 2.457 2 N HA 0.888 5.628 4.740 0.000 0.000 0.290 2 N C -0.682 174.818 175.510 -0.016 0.000 1.232 2 N CA -0.326 52.717 53.050 -0.013 0.000 0.852 2 N CB 1.762 40.242 38.487 -0.011 0.000 1.313 2 N HN 1.344 nan 8.380 nan 0.000 0.522 3 I N -2.289 118.269 120.570 -0.020 0.000 3.078 3 I HA 0.630 4.800 4.170 0.000 0.000 0.318 3 I C 0.180 176.282 176.117 -0.025 0.000 1.016 3 I CA -0.850 60.435 61.300 -0.025 0.000 1.130 3 I CB 0.003 37.984 38.000 -0.031 0.000 1.397 3 I HN 0.666 nan 8.210 nan 0.000 0.570 4 R N 2.461 122.942 120.500 -0.032 0.000 2.569 4 R HA 0.546 4.886 4.340 0.000 0.000 0.293 4 R C -2.853 173.417 176.300 -0.049 0.000 1.186 4 R CA -1.871 54.209 56.100 -0.033 0.000 0.956 4 R CB 0.477 30.761 30.300 -0.027 0.000 1.196 4 R HN 0.731 nan 8.270 nan 0.000 0.444 5 P HA -0.006 nan 4.420 nan 0.000 0.271 5 P C -0.623 176.612 177.300 -0.108 0.000 1.233 5 P CA -0.424 62.632 63.100 -0.074 0.000 0.795 5 P CB 0.755 32.422 31.700 -0.055 0.000 0.936 6 L N 2.860 123.974 121.223 -0.180 0.000 2.599 6 L HA 0.187 4.527 4.340 0.000 0.000 0.241 6 L C -0.431 176.079 176.870 -0.600 0.000 1.207 6 L CA -0.314 54.307 54.840 -0.366 0.000 0.987 6 L CB -1.892 39.934 42.059 -0.389 0.000 1.318 6 L HN 0.766 nan 8.230 nan 0.000 0.458 7 H N 0.699 119.759 119.070 -0.016 0.000 2.902 7 H HA -0.235 4.321 4.556 0.000 0.000 0.256 7 H C 0.754 176.073 175.328 -0.016 0.000 0.685 7 H CA 0.992 57.032 56.048 -0.014 0.000 0.809 7 H CB -0.879 28.877 29.762 -0.011 0.000 1.375 7 H HN 0.755 nan 8.280 nan 0.000 0.265 8 D N -0.308 120.183 120.400 0.151 0.000 2.734 8 D HA -0.265 4.375 4.640 0.000 0.000 0.194 8 D C -0.014 176.305 176.300 0.031 0.000 1.459 8 D CA 1.827 55.883 54.000 0.094 0.000 1.925 8 D CB -0.606 40.279 40.800 0.141 0.000 1.370 8 D HN 0.859 nan 8.370 nan 0.000 0.511 9 R N 0.277 120.776 120.500 -0.003 0.000 2.489 9 R HA 0.462 4.802 4.340 0.000 0.000 0.287 9 R C -0.358 175.915 176.300 -0.045 0.000 1.053 9 R CA -0.024 56.048 56.100 -0.047 0.000 1.036 9 R CB 0.913 31.159 30.300 -0.090 0.000 0.966 9 R HN 0.196 nan 8.270 nan 0.000 0.432 10 V N 5.312 125.193 119.914 -0.054 0.000 2.540 10 V HA 0.436 4.556 4.120 0.000 0.000 0.302 10 V C 0.502 176.553 176.094 -0.072 0.000 1.035 10 V CA -0.763 61.507 62.300 -0.050 0.000 0.873 10 V CB 2.192 33.994 31.823 -0.035 0.000 0.992 10 V HN 0.558 nan 8.190 nan 0.000 0.428 11 I N 5.565 126.100 120.570 -0.059 0.000 2.304 11 I HA 0.535 4.705 4.170 0.000 0.000 0.291 11 I C 0.033 176.118 176.117 -0.053 0.000 1.018 11 I CA -0.348 60.913 61.300 -0.065 0.000 1.260 11 I CB 1.390 39.360 38.000 -0.050 0.000 1.390 11 I HN 0.591 nan 8.210 nan 0.000 0.475 12 V N 3.672 123.542 119.914 -0.073 0.000 3.145 12 V HA 0.723 4.843 4.120 0.000 0.000 0.311 12 V C -0.933 175.147 176.094 -0.024 0.000 1.238 12 V CA -0.957 61.320 62.300 -0.038 0.000 1.066 12 V CB 2.191 33.991 31.823 -0.040 0.000 1.144 12 V HN 0.800 nan 8.190 nan 0.000 0.465 13 K N 0.716 121.134 120.400 0.031 0.000 2.601 13 K HA 0.558 4.878 4.320 0.000 0.000 0.249 13 K C -0.393 176.273 176.600 0.110 0.000 0.966 13 K CA -0.716 55.599 56.287 0.046 0.000 0.827 13 K CB 2.412 34.929 32.500 0.029 0.000 1.178 13 K HN 0.845 nan 8.250 nan 0.000 0.437 14 R N 2.158 122.748 120.500 0.150 0.000 3.016 14 R HA 0.050 4.390 4.340 0.000 0.000 0.285 14 R C -0.430 175.931 176.300 0.101 0.000 1.041 14 R CA 0.767 56.987 56.100 0.200 0.000 1.196 14 R CB 0.544 30.967 30.300 0.204 0.000 1.160 14 R HN 0.798 nan 8.270 nan 0.000 0.530 15 K N 0.070 120.510 120.400 0.067 0.000 1.995 15 K HA 0.240 4.560 4.320 0.000 0.000 0.244 15 K C -0.878 175.734 176.600 0.020 0.000 1.045 15 K CA -0.934 55.373 56.287 0.033 0.000 0.905 15 K CB 0.307 32.816 32.500 0.015 0.000 1.543 15 K HN 0.435 nan 8.250 nan 0.000 0.609 16 E N 2.134 122.339 120.200 0.008 0.000 2.328 16 E HA 0.064 4.414 4.350 0.000 0.000 0.265 16 E C -0.577 176.022 176.600 -0.002 0.000 1.057 16 E CA 0.053 56.455 56.400 0.004 0.000 0.916 16 E CB 0.429 30.130 29.700 0.001 0.000 0.993 16 E HN 0.184 nan 8.360 nan 0.000 0.446 17 V N 4.348 124.264 119.914 0.003 0.000 2.439 17 V HA -0.043 4.077 4.120 0.000 0.000 0.271 17 V C 0.747 176.839 176.094 -0.003 0.000 1.040 17 V CA 0.069 62.369 62.300 -0.000 0.000 1.002 17 V CB -0.523 31.305 31.823 0.008 0.000 1.000 17 V HN 0.768 nan 8.190 nan 0.000 0.477 18 E N 2.233 122.428 120.200 -0.009 0.000 2.222 18 E HA -0.177 4.173 4.350 0.000 0.000 0.189 18 E C 0.193 176.789 176.600 -0.007 0.000 1.415 18 E CA 0.338 56.732 56.400 -0.009 0.000 0.689 18 E CB -0.867 28.830 29.700 -0.006 0.000 1.107 18 E HN 0.827 nan 8.360 nan 0.000 0.350 19 T N 1.860 116.409 114.554 -0.008 0.000 2.888 19 T HA 0.066 4.416 4.350 0.000 0.000 0.301 19 T C 0.464 175.161 174.700 -0.006 0.000 1.001 19 T CA -0.233 61.864 62.100 -0.006 0.000 1.147 19 T CB 0.457 69.320 68.868 -0.007 0.000 0.931 19 T HN 0.060 nan 8.240 nan 0.000 0.541 20 K N 3.018 123.416 120.400 -0.004 0.000 2.165 20 K HA 0.189 4.509 4.320 0.000 0.000 0.270 20 K C 0.958 177.556 176.600 -0.004 0.000 1.091 20 K CA -0.053 56.231 56.287 -0.004 0.000 1.019 20 K CB -0.146 32.353 32.500 -0.002 0.000 1.101 20 K HN 0.703 nan 8.250 nan 0.000 0.397 21 S N 0.040 115.737 115.700 -0.005 0.000 2.298 21 S HA 0.165 4.635 4.470 0.000 0.000 0.249 21 S C 0.576 175.173 174.600 -0.006 0.000 0.952 21 S CA -0.196 58.001 58.200 -0.005 0.000 1.557 21 S CB -0.172 63.025 63.200 -0.006 0.000 1.218 21 S HN 0.395 nan 8.310 nan 0.000 0.613 22 A N 1.413 124.229 122.820 -0.007 0.000 2.520 22 A HA 0.559 4.879 4.320 0.000 0.000 0.235 22 A C 1.674 179.255 177.584 -0.006 0.000 1.065 22 A CA 0.754 52.787 52.037 -0.007 0.000 0.764 22 A CB -1.052 17.943 19.000 -0.008 0.000 1.002 22 A HN 1.985 nan 8.150 nan 0.000 0.502 23 G N 0.099 108.896 108.800 -0.006 0.000 2.184 23 G HA2 0.113 4.073 3.960 0.000 0.000 0.264 23 G HA3 0.113 4.073 3.960 0.000 0.000 0.264 23 G C 1.598 176.496 174.900 -0.004 0.000 0.975 23 G CA 1.056 46.154 45.100 -0.005 0.000 0.642 23 G HN 2.985 nan 8.290 nan 0.000 0.536 24 G N -0.109 108.688 108.800 -0.005 0.000 3.298 24 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 24 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 24 G C 1.162 176.060 174.900 -0.004 0.000 1.681 24 G CA 0.612 45.710 45.100 -0.004 0.000 1.094 24 G HN 1.115 nan 8.290 nan 0.000 0.575 25 I N 2.235 122.804 120.570 -0.003 0.000 2.439 25 I HA 0.023 4.193 4.170 0.000 0.000 0.251 25 I C 1.449 177.564 176.117 -0.003 0.000 1.139 25 I CA 0.458 61.757 61.300 -0.003 0.000 1.438 25 I CB -0.466 37.532 38.000 -0.002 0.000 1.085 25 I HN 0.182 nan 8.210 nan 0.000 0.427 26 V N 3.785 123.697 119.914 -0.003 0.000 2.583 26 V HA -0.174 3.946 4.120 0.000 0.000 0.302 26 V C 0.498 176.591 176.094 -0.003 0.000 1.033 26 V CA 0.450 62.748 62.300 -0.003 0.000 1.194 26 V CB 0.153 31.974 31.823 -0.003 0.000 0.879 26 V HN 0.289 nan 8.190 nan 0.000 0.482 27 L N 5.933 127.154 121.223 -0.002 0.000 2.423 27 L HA 0.215 4.555 4.340 0.000 0.000 0.249 27 L C 1.063 177.931 176.870 -0.002 0.000 1.276 27 L CA -0.099 54.740 54.840 -0.002 0.000 1.199 27 L CB 0.341 42.399 42.059 -0.002 0.000 1.407 27 L HN 0.856 nan 8.230 nan 0.000 0.410 28 T N 2.679 117.231 114.554 -0.003 0.000 2.704 28 T HA 0.099 4.449 4.350 0.000 0.000 0.271 28 T C 0.897 175.596 174.700 -0.003 0.000 1.000 28 T CA 0.292 62.390 62.100 -0.003 0.000 1.216 28 T CB -0.182 68.683 68.868 -0.005 0.000 0.961 28 T HN 0.738 nan 8.240 nan 0.000 0.515 29 G N 3.675 112.474 108.800 -0.002 0.000 2.569 29 G HA2 0.306 4.266 3.960 0.000 0.000 0.249 29 G HA3 0.306 4.266 3.960 0.000 0.000 0.249 29 G C 0.184 175.083 174.900 -0.001 0.000 1.216 29 G CA -0.670 44.429 45.100 -0.001 0.000 0.845 29 G HN 0.789 nan 8.290 nan 0.000 0.568 30 S N 0.308 116.008 115.700 0.000 0.000 2.686 30 S HA 0.290 4.760 4.470 0.000 0.000 0.324 30 S C 1.267 175.867 174.600 0.001 0.000 1.172 30 S CA -0.077 58.123 58.200 0.001 0.000 1.127 30 S CB -0.564 62.638 63.200 0.002 0.000 1.338 30 S HN 0.951 nan 8.310 nan 0.000 0.547 31 A N 4.342 127.162 122.820 0.001 0.000 2.604 31 A HA 0.543 4.863 4.320 0.000 0.000 0.248 31 A C 1.283 178.868 177.584 0.002 0.000 1.466 31 A CA 0.306 52.344 52.037 0.001 0.000 1.222 31 A CB -1.537 17.463 19.000 -0.000 0.000 0.945 31 A HN 2.045 nan 8.150 nan 0.000 0.600 32 A N -2.510 120.312 122.820 0.004 0.000 3.002 32 A HA 0.163 4.483 4.320 0.000 0.000 0.272 32 A C 0.628 178.216 177.584 0.007 0.000 1.421 32 A CA 1.012 53.052 52.037 0.006 0.000 0.766 32 A CB -1.942 17.061 19.000 0.006 0.000 1.034 32 A HN 2.307 nan 8.150 nan 0.000 0.541 33 A N -1.136 121.687 122.820 0.005 0.000 2.414 33 A HA 0.977 5.297 4.320 0.000 0.000 0.278 33 A C -0.020 177.569 177.584 0.008 0.000 1.228 33 A CA 0.187 52.227 52.037 0.005 0.000 0.857 33 A CB 1.017 20.017 19.000 -0.000 0.000 1.389 33 A HN 1.102 nan 8.150 nan 0.000 0.452 34 K N -1.124 119.280 120.400 0.007 0.000 2.263 34 K HA 0.699 5.019 4.320 0.000 0.000 0.249 34 K C -0.559 176.038 176.600 -0.006 0.000 1.076 34 K CA -0.246 56.048 56.287 0.012 0.000 0.884 34 K CB 1.875 34.394 32.500 0.030 0.000 1.394 34 K HN 0.762 nan 8.250 nan 0.000 0.476 35 S N -1.215 114.482 115.700 -0.004 0.000 2.537 35 S HA 0.434 4.904 4.470 0.000 0.000 0.301 35 S C 0.237 174.767 174.600 -0.116 0.000 1.092 35 S CA -0.038 58.135 58.200 -0.046 0.000 1.048 35 S CB 0.857 64.043 63.200 -0.024 0.000 1.053 35 S HN 0.669 nan 8.310 nan 0.000 0.501 36 T N 1.218 115.612 114.554 -0.267 0.000 2.971 36 T HA 0.386 4.736 4.350 0.000 0.000 0.252 36 T C 0.504 174.639 174.700 -0.941 0.000 1.022 36 T CA -0.256 61.444 62.100 -0.666 0.000 0.980 36 T CB 0.041 68.614 68.868 -0.491 0.000 1.044 36 T HN 0.423 nan 8.240 nan 0.000 0.501 37 R N 1.233 121.489 120.500 -0.406 0.000 2.560 37 R HA 0.775 5.115 4.340 0.000 0.000 0.270 37 R C 0.612 176.891 176.300 -0.035 0.000 1.074 37 R CA 0.463 56.423 56.100 -0.234 0.000 1.140 37 R CB 0.807 31.043 30.300 -0.107 0.000 1.073 37 R HN 0.500 nan 8.270 nan 0.000 0.527 38 G N -0.534 108.325 108.800 0.099 0.000 2.600 38 G HA2 0.401 4.361 3.960 0.000 0.000 0.293 38 G HA3 0.401 4.361 3.960 0.000 0.000 0.293 38 G C -1.663 173.314 174.900 0.129 0.000 1.408 38 G CA -0.541 44.681 45.100 0.204 0.000 0.782 38 G HN 0.454 nan 8.290 nan 0.000 0.482 39 E N -0.409 119.850 120.200 0.098 0.000 2.256 39 E HA 0.563 4.913 4.350 0.000 0.000 0.267 39 E C -0.662 175.967 176.600 0.048 0.000 0.892 39 E CA -0.694 55.743 56.400 0.061 0.000 0.775 39 E CB 2.440 32.164 29.700 0.040 0.000 1.207 39 E HN 0.276 nan 8.360 nan 0.000 0.420 40 V N 5.682 125.618 119.914 0.037 0.000 2.572 40 V HA 0.045 4.165 4.120 0.000 0.000 0.291 40 V C 0.945 177.046 176.094 0.011 0.000 1.039 40 V CA 0.447 62.760 62.300 0.022 0.000 1.055 40 V CB 0.734 32.570 31.823 0.020 0.000 0.969 40 V HN 0.735 nan 8.190 nan 0.000 0.482 41 L N 3.391 124.615 121.223 0.001 0.000 2.641 41 L HA 0.585 4.925 4.340 0.000 0.000 0.207 41 L C 0.854 177.720 176.870 -0.008 0.000 1.049 41 L CA 0.535 55.373 54.840 -0.003 0.000 0.866 41 L CB 0.082 42.136 42.059 -0.008 0.000 1.264 41 L HN 0.672 nan 8.230 nan 0.000 0.483 42 A N 0.223 123.035 122.820 -0.014 0.000 2.454 42 A HA 0.748 5.068 4.320 0.000 0.000 0.302 42 A C -1.197 176.378 177.584 -0.015 0.000 1.079 42 A CA -0.375 51.653 52.037 -0.016 0.000 0.731 42 A CB 2.066 21.051 19.000 -0.024 0.000 1.299 42 A HN -0.131 nan 8.150 nan 0.000 0.413 43 V N 1.403 121.311 119.914 -0.009 0.000 2.483 43 V HA 0.615 4.735 4.120 0.000 0.000 0.297 43 V C 0.906 177.000 176.094 -0.000 0.000 1.027 43 V CA -0.253 62.045 62.300 -0.003 0.000 0.855 43 V CB 1.433 33.259 31.823 0.004 0.000 0.995 43 V HN 1.285 nan 8.190 nan 0.000 0.424 44 G N 2.958 111.760 108.800 0.002 0.000 2.594 44 G HA2 0.153 4.113 3.960 0.000 0.000 0.243 44 G HA3 0.153 4.113 3.960 0.000 0.000 0.243 44 G C 0.804 175.733 174.900 0.049 0.000 1.229 44 G CA -0.301 44.809 45.100 0.017 0.000 0.843 44 G HN 0.684 nan 8.290 nan 0.000 0.578 45 N N 0.679 119.427 118.700 0.080 0.000 2.002 45 N HA -0.080 4.660 4.740 0.000 0.000 0.199 45 N C 1.075 176.621 175.510 0.059 0.000 1.067 45 N CA 1.897 54.989 53.050 0.071 0.000 0.870 45 N CB -0.470 38.073 38.487 0.095 0.000 1.073 45 N HN 0.896 nan 8.380 nan 0.000 0.432 46 G N -1.073 107.773 108.800 0.078 0.000 2.411 46 G HA2 0.267 4.227 3.960 0.000 0.000 0.295 46 G HA3 0.267 4.227 3.960 0.000 0.000 0.295 46 G C -1.165 173.741 174.900 0.011 0.000 1.542 46 G CA -0.814 44.310 45.100 0.039 0.000 0.814 46 G HN 0.297 nan 8.290 nan 0.000 0.557 47 R N -0.090 120.411 120.500 0.002 0.000 2.697 47 R HA 0.165 4.505 4.340 0.000 0.000 0.265 47 R C 0.340 176.577 176.300 -0.106 0.000 1.009 47 R CA 0.247 56.327 56.100 -0.033 0.000 1.099 47 R CB 0.107 30.401 30.300 -0.010 0.000 0.965 47 R HN 0.419 nan 8.270 nan 0.000 0.428 48 I N 4.438 124.906 120.570 -0.170 0.000 4.081 48 I HA 0.056 4.226 4.170 0.000 0.000 0.333 48 I C 0.302 176.360 176.117 -0.097 0.000 1.413 48 I CA -0.341 60.856 61.300 -0.172 0.000 1.110 48 I CB 0.193 38.017 38.000 -0.294 0.000 1.082 48 I HN 0.444 nan 8.210 nan 0.000 0.402 49 L N 1.818 123.002 121.223 -0.065 0.000 2.516 49 L HA -0.105 4.235 4.340 0.000 0.000 0.288 49 L C 1.310 178.162 176.870 -0.031 0.000 1.246 49 L CA 0.858 55.676 54.840 -0.038 0.000 0.844 49 L CB -0.034 42.012 42.059 -0.020 0.000 1.106 49 L HN 0.382 nan 8.230 nan 0.000 0.509 50 E N 1.345 121.532 120.200 -0.022 0.000 2.791 50 E HA -0.369 3.981 4.350 0.000 0.000 0.271 50 E C 0.890 177.478 176.600 -0.020 0.000 1.044 50 E CA 0.709 57.099 56.400 -0.017 0.000 0.814 50 E CB -0.542 29.150 29.700 -0.014 0.000 1.400 50 E HN 0.924 nan 8.360 nan 0.000 0.423 51 N N -1.338 117.346 118.700 -0.026 0.000 3.662 51 N HA -0.277 4.463 4.740 0.000 0.000 0.214 51 N C 0.493 175.987 175.510 -0.026 0.000 0.173 51 N CA 2.850 55.884 53.050 -0.027 0.000 3.089 51 N CB -1.664 36.812 38.487 -0.018 0.000 1.212 51 N HN 0.618 nan 8.380 nan 0.000 0.333 52 G N 1.166 109.954 108.800 -0.020 0.000 2.148 52 G HA2 0.270 4.230 3.960 0.000 0.000 0.275 52 G HA3 0.270 4.230 3.960 0.000 0.000 0.275 52 G C -0.154 174.733 174.900 -0.021 0.000 0.979 52 G CA 1.211 46.301 45.100 -0.017 0.000 1.154 52 G HN 0.874 nan 8.290 nan 0.000 0.377 53 E N -0.267 119.920 120.200 -0.022 0.000 9.238 53 E HA -0.196 4.154 4.350 0.000 0.000 0.434 53 E C -0.420 176.159 176.600 -0.036 0.000 1.429 53 E CA 0.908 57.293 56.400 -0.024 0.000 2.485 53 E CB -0.673 29.016 29.700 -0.018 0.000 1.045 53 E HN 0.704 nan 8.360 nan 0.000 0.377 54 V N 1.593 121.485 119.914 -0.036 0.000 2.443 54 V HA 0.203 4.323 4.120 0.000 0.000 0.272 54 V C -0.367 175.708 176.094 -0.031 0.000 1.002 54 V CA -0.829 61.441 62.300 -0.051 0.000 0.840 54 V CB 1.128 32.910 31.823 -0.069 0.000 1.042 54 V HN 0.580 nan 8.190 nan 0.000 0.446 55 K N 4.794 125.179 120.400 -0.025 0.000 2.491 55 K HA 0.111 4.431 4.320 0.000 0.000 0.279 55 K C -2.417 174.180 176.600 -0.004 0.000 1.026 55 K CA -0.627 55.653 56.287 -0.012 0.000 1.070 55 K CB 0.382 32.877 32.500 -0.009 0.000 0.887 55 K HN 0.331 nan 8.250 nan 0.000 0.481 56 P HA 0.080 nan 4.420 nan 0.000 0.271 56 P C -0.174 177.133 177.300 0.011 0.000 1.244 56 P CA -0.340 62.764 63.100 0.008 0.000 0.793 56 P CB 0.655 32.359 31.700 0.006 0.000 0.984 57 L N 1.249 122.481 121.223 0.015 0.000 2.325 57 L HA 0.207 4.547 4.340 0.000 0.000 0.279 57 L C 0.919 177.797 176.870 0.014 0.000 1.054 57 L CA -0.252 54.598 54.840 0.016 0.000 0.804 57 L CB 0.405 42.475 42.059 0.018 0.000 1.200 57 L HN 0.228 nan 8.230 nan 0.000 0.436 58 D N 0.832 121.240 120.400 0.014 0.000 2.338 58 D HA 0.024 4.664 4.640 0.000 0.000 0.239 58 D C -0.077 176.232 176.300 0.015 0.000 1.095 58 D CA 0.438 54.446 54.000 0.014 0.000 0.888 58 D CB 0.066 40.874 40.800 0.014 0.000 0.899 58 D HN 0.204 nan 8.370 nan 0.000 0.525 59 V N -1.306 118.617 119.914 0.016 0.000 2.409 59 V HA 0.360 4.480 4.120 0.000 0.000 0.290 59 V C -0.124 175.978 176.094 0.014 0.000 1.017 59 V CA -1.354 60.957 62.300 0.017 0.000 0.841 59 V CB 1.355 33.191 31.823 0.022 0.000 1.003 59 V HN -0.015 nan 8.190 nan 0.000 0.426 60 K N 3.543 123.951 120.400 0.013 0.000 2.202 60 K HA 0.613 4.933 4.320 0.000 0.000 0.264 60 K C -0.285 176.321 176.600 0.011 0.000 1.010 60 K CA -0.652 55.641 56.287 0.011 0.000 0.940 60 K CB 1.574 34.080 32.500 0.010 0.000 0.983 60 K HN 0.490 nan 8.250 nan 0.000 0.475 61 V N 2.053 121.972 119.914 0.008 0.000 2.617 61 V HA 0.118 4.238 4.120 0.000 0.000 0.304 61 V C 1.508 177.607 176.094 0.009 0.000 1.040 61 V CA 1.549 63.853 62.300 0.007 0.000 1.149 61 V CB 0.011 31.836 31.823 0.004 0.000 0.914 61 V HN 1.163 nan 8.190 nan 0.000 0.487 62 G N 3.206 112.013 108.800 0.012 0.000 2.213 62 G HA2 -0.187 3.773 3.960 0.000 0.000 0.236 62 G HA3 -0.187 3.773 3.960 0.000 0.000 0.236 62 G C -0.018 174.892 174.900 0.018 0.000 0.991 62 G CA 0.014 45.122 45.100 0.014 0.000 0.629 62 G HN 0.681 nan 8.290 nan 0.000 0.517 63 D N 0.536 120.948 120.400 0.020 0.000 2.449 63 D HA 0.273 4.913 4.640 0.000 0.000 0.236 63 D C 1.025 177.343 176.300 0.031 0.000 1.149 63 D CA 0.371 54.385 54.000 0.023 0.000 0.878 63 D CB 0.805 41.620 40.800 0.025 0.000 1.198 63 D HN 0.345 nan 8.370 nan 0.000 0.446 64 I N 1.800 122.386 120.570 0.026 0.000 2.325 64 I HA 0.152 4.322 4.170 0.000 0.000 0.291 64 I C 0.364 176.501 176.117 0.033 0.000 1.019 64 I CA -0.525 60.792 61.300 0.028 0.000 1.302 64 I CB 0.961 38.970 38.000 0.015 0.000 1.401 64 I HN 0.069 nan 8.210 nan 0.000 0.485 65 V N 5.019 124.965 119.914 0.053 0.000 3.078 65 V HA 0.616 4.736 4.120 0.000 0.000 0.311 65 V C -0.671 175.448 176.094 0.041 0.000 1.138 65 V CA -0.840 61.496 62.300 0.060 0.000 1.007 65 V CB 2.354 34.236 31.823 0.097 0.000 1.045 65 V HN 0.492 nan 8.190 nan 0.000 0.432 66 I N 3.595 124.168 120.570 0.005 0.000 2.377 66 I HA 0.693 4.863 4.170 0.000 0.000 0.293 66 I C -0.553 175.553 176.117 -0.018 0.000 0.987 66 I CA -0.345 60.892 61.300 -0.105 0.000 1.185 66 I CB 1.561 39.506 38.000 -0.092 0.000 1.341 66 I HN 0.843 nan 8.210 nan 0.000 0.455 67 F N 4.002 123.954 119.950 0.003 0.000 2.650 67 F HA 0.514 5.041 4.527 -0.000 0.000 0.320 67 F C -0.666 175.138 175.800 0.006 0.000 1.091 67 F CA -1.340 56.662 58.000 0.004 0.000 0.962 67 F CB 0.996 39.997 39.000 0.002 0.000 1.363 67 F HN 0.289 nan 8.300 nan 0.000 0.482 68 N N 1.906 120.823 118.700 0.362 0.000 2.500 68 N HA 0.043 4.783 4.740 0.000 0.000 0.236 68 N C -1.170 174.552 175.510 0.354 0.000 1.022 68 N CA -0.105 53.092 53.050 0.245 0.000 0.935 68 N CB 0.415 38.984 38.487 0.137 0.000 1.147 68 N HN 0.790 nan 8.380 nan 0.000 0.512 69 D N 3.080 123.725 120.400 0.409 0.000 2.357 69 D HA 0.142 4.782 4.640 0.000 0.000 0.265 69 D C 0.172 176.572 176.300 0.166 0.000 1.334 69 D CA 0.284 54.483 54.000 0.332 0.000 0.984 69 D CB 0.163 41.172 40.800 0.347 0.000 1.077 69 D HN 0.696 nan 8.370 nan 0.000 0.514 70 G N 2.438 111.308 108.800 0.117 0.000 3.119 70 G HA2 0.058 4.018 3.960 0.000 0.000 0.206 70 G HA3 0.058 4.018 3.960 0.000 0.000 0.206 70 G C 0.311 175.286 174.900 0.126 0.000 1.313 70 G CA -0.371 44.798 45.100 0.115 0.000 1.010 70 G HN 0.430 nan 8.290 nan 0.000 0.578 71 Y N 0.859 121.166 120.300 0.012 0.000 2.153 71 Y HA 0.047 4.597 4.550 -0.000 0.000 0.289 71 Y C 2.712 178.605 175.900 -0.011 0.000 1.127 71 Y CA 2.233 60.334 58.100 0.002 0.000 1.131 71 Y CB -0.707 37.755 38.460 0.003 0.000 0.995 71 Y HN 0.414 nan 8.280 nan 0.000 0.505 72 G N 0.388 109.125 108.800 -0.105 0.000 2.605 72 G HA2 -0.207 3.753 3.960 0.000 0.000 0.222 72 G HA3 -0.207 3.753 3.960 0.000 0.000 0.222 72 G C 0.421 175.185 174.900 -0.226 0.000 1.092 72 G CA 1.020 45.995 45.100 -0.209 0.000 0.730 72 G HN 0.213 nan 8.290 nan 0.000 0.588 73 V N 1.111 120.916 119.914 -0.181 0.000 2.583 73 V HA 0.409 4.529 4.120 0.000 0.000 0.287 73 V C -0.006 175.978 176.094 -0.185 0.000 1.051 73 V CA -0.354 61.834 62.300 -0.187 0.000 1.010 73 V CB 1.442 33.156 31.823 -0.181 0.000 0.988 73 V HN 0.142 nan 8.190 nan 0.000 0.478 74 K N 2.116 122.414 120.400 -0.171 0.000 2.349 74 K HA 0.745 5.065 4.320 0.000 0.000 0.243 74 K C -0.640 175.897 176.600 -0.106 0.000 1.058 74 K CA -0.760 55.445 56.287 -0.137 0.000 0.871 74 K CB 1.937 34.353 32.500 -0.141 0.000 1.337 74 K HN 0.582 nan 8.250 nan 0.000 0.469 75 S N 0.104 115.758 115.700 -0.076 0.000 2.541 75 S HA 0.593 5.063 4.470 0.000 0.000 0.280 75 S C -1.410 173.162 174.600 -0.046 0.000 1.112 75 S CA -0.526 57.640 58.200 -0.057 0.000 0.925 75 S CB 1.109 64.287 63.200 -0.036 0.000 1.067 75 S HN 0.417 nan 8.310 nan 0.000 0.479 76 E N 1.344 121.519 120.200 -0.041 0.000 2.449 76 E HA 0.397 4.747 4.350 0.000 0.000 0.278 76 E C -1.622 174.963 176.600 -0.025 0.000 0.992 76 E CA -0.818 55.562 56.400 -0.033 0.000 0.807 76 E CB 1.806 31.482 29.700 -0.039 0.000 1.350 76 E HN 0.426 nan 8.360 nan 0.000 0.462 77 K N 1.390 121.778 120.400 -0.020 0.000 2.404 77 K HA 0.419 4.739 4.320 0.000 0.000 0.257 77 K C -1.194 175.397 176.600 -0.015 0.000 1.026 77 K CA -0.354 55.924 56.287 -0.015 0.000 0.951 77 K CB 0.043 32.536 32.500 -0.011 0.000 1.203 77 K HN 0.226 nan 8.250 nan 0.000 0.446 78 I N 4.004 124.565 120.570 -0.015 0.000 2.330 78 I HA 0.233 4.403 4.170 0.000 0.000 0.289 78 I C -0.133 175.977 176.117 -0.010 0.000 1.001 78 I CA -0.016 61.275 61.300 -0.015 0.000 1.193 78 I CB 1.519 39.509 38.000 -0.018 0.000 1.345 78 I HN 0.716 nan 8.210 nan 0.000 0.461 79 D N 4.392 124.787 120.400 -0.009 0.000 3.059 79 D HA -0.266 4.374 4.640 0.000 0.000 0.220 79 D C 0.300 176.597 176.300 -0.005 0.000 1.169 79 D CA 0.936 54.932 54.000 -0.007 0.000 0.902 79 D CB -0.782 40.014 40.800 -0.006 0.000 1.116 79 D HN 0.897 nan 8.370 nan 0.000 0.417 80 N N 0.021 118.717 118.700 -0.006 0.000 2.862 80 N HA -0.190 4.550 4.740 0.000 0.000 0.246 80 N C -1.082 174.426 175.510 -0.003 0.000 1.111 80 N CA 1.214 54.261 53.050 -0.005 0.000 0.688 80 N CB -0.560 37.925 38.487 -0.003 0.000 1.018 80 N HN 0.422 nan 8.380 nan 0.000 0.556 81 E N 0.217 120.415 120.200 -0.005 0.000 2.340 81 E HA 0.401 4.751 4.350 0.000 0.000 0.273 81 E C -0.727 175.870 176.600 -0.005 0.000 0.891 81 E CA -0.652 55.746 56.400 -0.003 0.000 0.757 81 E CB 1.010 30.708 29.700 -0.002 0.000 1.231 81 E HN 0.074 nan 8.360 nan 0.000 0.439 82 E N 0.984 121.182 120.200 -0.002 0.000 2.360 82 E HA 0.350 4.700 4.350 0.000 0.000 0.269 82 E C -0.360 176.235 176.600 -0.008 0.000 1.022 82 E CA -0.219 56.179 56.400 -0.004 0.000 0.887 82 E CB 1.101 30.804 29.700 0.004 0.000 0.990 82 E HN 0.353 nan 8.360 nan 0.000 0.426 83 V N -0.265 119.636 119.914 -0.021 0.000 3.087 83 V HA 0.579 4.699 4.120 0.000 0.000 0.306 83 V C -1.010 175.048 176.094 -0.061 0.000 1.187 83 V CA -1.167 61.112 62.300 -0.034 0.000 0.999 83 V CB 1.717 33.519 31.823 -0.035 0.000 1.049 83 V HN 0.316 nan 8.190 nan 0.000 0.431 84 L N 3.228 124.396 121.223 -0.093 0.000 2.342 84 L HA 0.728 5.068 4.340 0.000 0.000 0.271 84 L C -0.407 176.363 176.870 -0.166 0.000 1.008 84 L CA -0.492 54.253 54.840 -0.157 0.000 0.818 84 L CB 1.757 43.656 42.059 -0.266 0.000 1.296 84 L HN 0.632 nan 8.230 nan 0.000 0.427 85 I N 4.311 124.775 120.570 -0.176 0.000 2.503 85 I HA 0.465 4.635 4.170 0.000 0.000 0.282 85 I C -0.367 175.648 176.117 -0.169 0.000 1.059 85 I CA -0.318 60.889 61.300 -0.154 0.000 1.081 85 I CB 1.244 39.170 38.000 -0.123 0.000 1.210 85 I HN 0.593 nan 8.210 nan 0.000 0.450 86 M N 3.466 122.967 119.600 -0.166 0.000 2.907 86 M HA 0.690 5.170 4.480 0.000 0.000 0.282 86 M C -0.516 175.729 176.300 -0.091 0.000 1.259 86 M CA -0.654 54.561 55.300 -0.141 0.000 0.753 86 M CB 1.484 33.982 32.600 -0.170 0.000 1.744 86 M HN 0.378 nan 8.290 nan 0.000 0.434 87 S N -1.072 114.593 115.700 -0.058 0.000 2.638 87 S HA 0.348 4.818 4.470 0.000 0.000 0.298 87 S C 0.634 175.227 174.600 -0.011 0.000 1.111 87 S CA -0.193 57.992 58.200 -0.025 0.000 1.027 87 S CB 2.011 65.208 63.200 -0.006 0.000 1.064 87 S HN 0.830 nan 8.310 nan 0.000 0.525 88 E N 1.234 121.436 120.200 0.003 0.000 2.219 88 E HA -0.183 4.167 4.350 0.000 0.000 0.198 88 E C 1.494 178.107 176.600 0.022 0.000 0.998 88 E CA 1.485 57.894 56.400 0.014 0.000 0.818 88 E CB -0.315 29.396 29.700 0.018 0.000 0.741 88 E HN 0.715 nan 8.360 nan 0.000 0.477 89 S N 1.136 116.848 115.700 0.020 0.000 2.359 89 S HA -0.190 4.280 4.470 0.000 0.000 0.223 89 S C 1.401 176.022 174.600 0.035 0.000 1.039 89 S CA 1.532 59.747 58.200 0.026 0.000 1.042 89 S CB -0.363 62.851 63.200 0.023 0.000 0.915 89 S HN 0.382 nan 8.310 nan 0.000 0.439 90 D N 1.065 121.483 120.400 0.031 0.000 2.218 90 D HA 0.022 4.662 4.640 0.000 0.000 0.204 90 D C 0.516 176.875 176.300 0.099 0.000 0.976 90 D CA 0.517 54.548 54.000 0.052 0.000 0.853 90 D CB -0.328 40.479 40.800 0.013 0.000 0.939 90 D HN 0.391 nan 8.370 nan 0.000 0.481 91 I N 1.680 122.300 120.570 0.083 0.000 2.436 91 I HA -0.014 4.156 4.170 0.000 0.000 0.289 91 I C 1.465 177.634 176.117 0.087 0.000 1.083 91 I CA -0.255 61.115 61.300 0.117 0.000 1.372 91 I CB 1.049 39.101 38.000 0.087 0.000 1.408 91 I HN -0.149 nan 8.210 nan 0.000 0.516 92 L N 6.092 127.370 121.223 0.093 0.000 2.071 92 L HA 0.210 4.550 4.340 0.000 0.000 0.201 92 L C 1.110 178.002 176.870 0.037 0.000 1.076 92 L CA 0.778 55.651 54.840 0.054 0.000 0.755 92 L CB -0.258 41.826 42.059 0.041 0.000 0.915 92 L HN 0.757 nan 8.230 nan 0.000 0.445 93 A N -0.908 121.932 122.820 0.033 0.000 2.566 93 A HA 0.784 5.104 4.320 0.000 0.000 0.291 93 A C -1.286 176.313 177.584 0.024 0.000 1.278 93 A CA -0.476 51.574 52.037 0.021 0.000 0.711 93 A CB 1.470 20.475 19.000 0.007 0.000 1.332 93 A HN 0.012 nan 8.150 nan 0.000 0.478 94 I N 0.251 120.830 120.570 0.015 0.000 2.656 94 I HA 0.380 4.550 4.170 0.000 0.000 0.292 94 I C -1.134 174.987 176.117 0.007 0.000 1.144 94 I CA -0.921 60.389 61.300 0.016 0.000 1.038 94 I CB 2.243 40.254 38.000 0.019 0.000 1.244 94 I HN 0.316 nan 8.210 nan 0.000 0.420 95 V N 5.645 125.562 119.914 0.005 0.000 2.461 95 V HA 0.349 4.469 4.120 0.000 0.000 0.275 95 V C 0.152 176.247 176.094 0.002 0.000 1.047 95 V CA -0.146 62.153 62.300 -0.001 0.000 0.955 95 V CB 0.917 32.737 31.823 -0.006 0.000 0.988 95 V HN 0.795 nan 8.190 nan 0.000 0.471 96 E N 2.716 122.917 120.200 0.001 0.000 2.549 96 E HA 0.784 5.134 4.350 0.000 0.000 0.200 96 E C 0.324 176.924 176.600 0.000 0.000 0.732 96 E CA -0.612 55.789 56.400 0.002 0.000 0.987 96 E CB 0.908 30.610 29.700 0.003 0.000 1.810 96 E HN 0.856 nan 8.360 nan 0.000 0.377 97 A N 0.000 122.820 122.820 0.001 0.000 2.254 97 A HA 0.000 4.320 4.320 0.000 0.000 0.244 97 A CA 0.000 52.037 52.037 0.000 0.000 0.836 97 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486