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 3pz8_1_G DATA FIRST_RESID 3 DATA SEQUENCE DTKIIYHMDE EETPDLVKLP VAPERVTLAD FKNVLSNRPX HAYKFFFKSM DATA SEQUENCE DQDFGVVKEE IFDDNAKLPC FNGRVVSWLV 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.300 176.300 -0.001 0.000 2.045 3 D CA 0.000 54.001 54.000 0.001 0.000 0.868 3 D CB 0.000 40.801 40.800 0.002 0.000 0.688 4 T N 0.928 115.481 114.554 -0.002 0.000 2.881 4 T HA 0.482 4.832 4.350 -0.000 0.000 0.290 4 T C -1.473 173.218 174.700 -0.016 0.000 1.000 4 T CA -0.632 61.465 62.100 -0.005 0.000 0.978 4 T CB 1.233 70.099 68.868 -0.002 0.000 0.997 4 T HN -0.020 nan 8.240 nan 0.000 0.443 5 K N 5.714 126.102 120.400 -0.020 0.000 2.339 5 K HA 0.598 4.918 4.320 -0.000 0.000 0.264 5 K C -0.436 176.131 176.600 -0.054 0.000 0.986 5 K CA -0.926 55.340 56.287 -0.036 0.000 0.866 5 K CB 1.515 33.997 32.500 -0.030 0.000 1.103 5 K HN 0.598 nan 8.250 nan 0.000 0.441 6 I N 5.287 125.800 120.570 -0.096 0.000 2.354 6 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 6 I C -0.953 175.089 176.117 -0.125 0.000 0.989 6 I CA -1.139 60.077 61.300 -0.141 0.000 1.188 6 I CB 1.134 38.951 38.000 -0.306 0.000 1.342 6 I HN 0.906 nan 8.210 nan 0.000 0.457 7 I N 9.051 129.539 120.570 -0.138 0.000 2.377 7 I HA 0.508 4.678 4.170 -0.000 0.000 0.293 7 I C -1.693 174.262 176.117 -0.271 0.000 0.987 7 I CA -0.582 60.581 61.300 -0.229 0.000 1.185 7 I CB 1.561 39.396 38.000 -0.276 0.000 1.341 7 I HN 0.762 nan 8.210 nan 0.000 0.455 8 Y N 3.565 123.582 120.300 -0.471 0.000 2.524 8 Y HA 0.648 5.198 4.550 -0.000 0.000 0.347 8 Y C -1.593 173.979 175.900 -0.546 0.000 1.005 8 Y CA -1.091 56.726 58.100 -0.471 0.000 1.025 8 Y CB 0.936 39.251 38.460 -0.242 0.000 1.275 8 Y HN 0.559 nan 8.280 nan 0.000 0.460 9 H N 3.064 121.916 119.070 -0.364 0.000 2.499 9 H HA 0.591 5.147 4.556 -0.000 0.000 0.340 9 H C -0.370 174.910 175.328 -0.079 0.000 1.148 9 H CA -1.225 54.656 56.048 -0.279 0.000 1.215 9 H CB 1.223 30.813 29.762 -0.287 0.000 1.529 9 H HN 0.590 nan 8.280 nan 0.000 0.510 10 M N 1.348 120.984 119.600 0.059 0.000 2.423 10 M HA 0.123 4.603 4.480 -0.000 0.000 0.335 10 M C 1.123 177.485 176.300 0.103 0.000 1.177 10 M CA -0.577 54.764 55.300 0.069 0.000 1.038 10 M CB 1.766 34.387 32.600 0.036 0.000 1.641 10 M HN 0.727 nan 8.290 nan 0.000 0.455 11 D N 1.765 122.236 120.400 0.119 0.000 2.106 11 D HA -0.178 4.462 4.640 -0.000 0.000 0.191 11 D C 0.324 176.667 176.300 0.073 0.000 0.997 11 D CA 1.509 55.569 54.000 0.100 0.000 0.834 11 D CB 0.349 41.205 40.800 0.093 0.000 0.956 11 D HN 0.739 nan 8.370 nan 0.000 0.448 12 E N 0.602 120.847 120.200 0.075 0.000 1.972 12 E HA 0.071 4.421 4.350 -0.000 0.000 0.292 12 E C -0.917 175.708 176.600 0.042 0.000 1.193 12 E CA -0.037 56.396 56.400 0.055 0.000 1.228 12 E CB -0.068 29.668 29.700 0.060 0.000 1.167 12 E HN -0.045 nan 8.360 nan 0.000 0.479 13 E N 1.173 121.393 120.200 0.033 0.000 2.311 13 E HA 0.070 4.420 4.350 -0.000 0.000 0.281 13 E C -0.133 176.466 176.600 -0.001 0.000 0.905 13 E CA -0.416 55.989 56.400 0.008 0.000 0.778 13 E CB 1.421 31.114 29.700 -0.011 0.000 1.240 13 E HN 0.360 nan 8.360 nan 0.000 0.410 14 E N 2.092 122.283 120.200 -0.016 0.000 1.998 14 E HA -0.037 4.313 4.350 -0.000 0.000 0.196 14 E C 0.130 176.711 176.600 -0.031 0.000 1.003 14 E CA 1.675 58.063 56.400 -0.019 0.000 0.829 14 E CB 0.126 29.812 29.700 -0.023 0.000 0.777 14 E HN 0.577 nan 8.360 nan 0.000 0.460 15 T N -0.120 114.397 114.554 -0.062 0.000 2.918 15 T HA 0.523 4.873 4.350 -0.000 0.000 0.286 15 T C -2.551 172.047 174.700 -0.171 0.000 1.026 15 T CA -2.080 59.966 62.100 -0.091 0.000 1.031 15 T CB 1.477 70.292 68.868 -0.089 0.000 1.046 15 T HN -0.067 nan 8.240 nan 0.000 0.479 16 P HA 0.297 nan 4.420 nan 0.000 0.269 16 P C -0.752 176.261 177.300 -0.479 0.000 1.217 16 P CA -0.147 62.664 63.100 -0.481 0.000 0.783 16 P CB 0.242 31.593 31.700 -0.582 0.000 0.898 17 D N 0.149 120.110 120.400 -0.732 0.000 2.193 17 D HA 0.528 5.168 4.640 -0.000 0.000 0.249 17 D C -0.493 175.457 176.300 -0.583 0.000 1.034 17 D CA -0.229 53.355 54.000 -0.694 0.000 0.902 17 D CB 0.720 40.883 40.800 -1.061 0.000 1.182 17 D HN 0.135 nan 8.370 nan 0.000 0.436 18 L N 1.815 122.864 121.223 -0.291 0.000 2.341 18 L HA 0.757 5.097 4.340 -0.000 0.000 0.267 18 L C -1.434 175.416 176.870 -0.034 0.000 1.009 18 L CA -0.720 54.025 54.840 -0.159 0.000 0.819 18 L CB 1.671 43.652 42.059 -0.130 0.000 1.323 18 L HN 0.176 nan 8.230 nan 0.000 0.425 19 V N 2.701 122.613 119.914 -0.002 0.000 3.012 19 V HA 0.435 4.555 4.120 -0.000 0.000 0.307 19 V C -1.119 174.968 176.094 -0.011 0.000 1.166 19 V CA -0.915 61.401 62.300 0.026 0.000 0.974 19 V CB 2.553 34.424 31.823 0.080 0.000 1.040 19 V HN 0.633 nan 8.190 nan 0.000 0.428 20 K N 3.514 123.915 120.400 0.001 0.000 2.376 20 K HA 0.731 5.051 4.320 -0.000 0.000 0.257 20 K C -1.501 175.104 176.600 0.008 0.000 0.939 20 K CA -0.467 55.818 56.287 -0.004 0.000 0.809 20 K CB 1.883 34.380 32.500 -0.005 0.000 1.121 20 K HN 0.464 nan 8.250 nan 0.000 0.425 21 L N 4.577 125.802 121.223 0.004 0.000 2.317 21 L HA 0.383 4.722 4.340 -0.000 0.000 0.281 21 L C -1.745 175.132 176.870 0.012 0.000 1.024 21 L CA -2.251 52.599 54.840 0.016 0.000 0.810 21 L CB 1.690 43.762 42.059 0.023 0.000 1.240 21 L HN 0.421 nan 8.230 nan 0.000 0.427 22 P HA -0.032 nan 4.420 nan 0.000 0.237 22 P C 0.418 177.724 177.300 0.009 0.000 1.178 22 P CA 0.415 63.521 63.100 0.010 0.000 0.766 22 P CB 0.102 31.809 31.700 0.012 0.000 0.876 23 V N -0.312 119.609 119.914 0.012 0.000 3.264 23 V HA 0.431 4.551 4.120 -0.000 0.000 0.304 23 V C 1.325 177.422 176.094 0.007 0.000 1.086 23 V CA -0.068 62.238 62.300 0.010 0.000 1.090 23 V CB -0.084 31.749 31.823 0.016 0.000 1.112 23 V HN 0.396 nan 8.190 nan 0.000 0.472 24 A N 3.052 125.875 122.820 0.004 0.000 5.695 24 A HA -0.198 4.122 4.320 -0.000 0.000 0.297 24 A C -1.022 176.563 177.584 0.001 0.000 1.947 24 A CA 1.198 53.236 52.037 0.002 0.000 0.717 24 A CB -2.816 16.185 19.000 0.002 0.000 1.252 24 A HN 0.742 nan 8.150 nan 0.000 0.378 25 P HA 0.201 nan 4.420 nan 0.000 0.219 25 P C 1.550 178.850 177.300 -0.001 0.000 1.150 25 P CA 2.556 65.656 63.100 0.002 0.000 0.814 25 P CB -0.382 31.320 31.700 0.003 0.000 0.787 26 E N 1.309 121.508 120.200 -0.002 0.000 2.171 26 E HA -0.233 4.116 4.350 -0.000 0.000 0.197 26 E C 1.677 178.273 176.600 -0.007 0.000 0.997 26 E CA 1.607 58.004 56.400 -0.004 0.000 0.810 26 E CB -1.235 28.462 29.700 -0.004 0.000 0.738 26 E HN 0.547 nan 8.360 nan 0.000 0.467 27 R N -0.524 119.973 120.500 -0.006 0.000 2.662 27 R HA 0.393 4.733 4.340 -0.000 0.000 0.396 27 R C 0.341 176.637 176.300 -0.006 0.000 1.096 27 R CA -0.067 56.028 56.100 -0.007 0.000 1.081 27 R CB -0.340 29.957 30.300 -0.005 0.000 1.382 27 R HN 0.207 nan 8.270 nan 0.000 0.580 28 V N 0.151 120.061 119.914 -0.006 0.000 3.611 28 V HA 0.362 4.482 4.120 -0.000 0.000 0.296 28 V C 0.369 176.455 176.094 -0.012 0.000 1.091 28 V CA -0.227 62.074 62.300 0.001 0.000 1.103 28 V CB 1.136 32.963 31.823 0.007 0.000 1.157 28 V HN 0.340 nan 8.190 nan 0.000 0.471 29 T N -0.003 114.550 114.554 -0.002 0.000 3.128 29 T HA 0.231 4.581 4.350 -0.000 0.000 0.363 29 T C 0.115 174.810 174.700 -0.008 0.000 1.610 29 T CA -0.479 61.605 62.100 -0.027 0.000 1.126 29 T CB 1.522 70.378 68.868 -0.019 0.000 1.416 29 T HN 0.588 nan 8.240 nan 0.000 0.480 30 L N 2.790 123.971 121.223 -0.070 0.000 2.137 30 L HA -0.097 4.243 4.340 -0.000 0.000 0.213 30 L C 2.370 179.201 176.870 -0.065 0.000 1.085 30 L CA 2.867 57.664 54.840 -0.072 0.000 0.760 30 L CB -0.703 41.256 42.059 -0.168 0.000 0.893 30 L HN 0.893 nan 8.230 nan 0.000 0.434 31 A N -0.759 122.030 122.820 -0.052 0.000 1.841 31 A HA -0.214 4.105 4.320 -0.000 0.000 0.214 31 A C 1.973 179.561 177.584 0.007 0.000 1.195 31 A CA 1.682 53.692 52.037 -0.045 0.000 0.611 31 A CB -0.975 18.004 19.000 -0.034 0.000 0.835 31 A HN 0.504 nan 8.150 nan 0.000 0.443 32 D N -0.911 119.513 120.400 0.041 0.000 2.170 32 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 32 D C 1.528 177.926 176.300 0.163 0.000 1.004 32 D CA 1.744 55.790 54.000 0.078 0.000 0.860 32 D CB -0.426 40.415 40.800 0.068 0.000 0.931 32 D HN 0.471 nan 8.370 nan 0.000 0.448 33 F N 1.196 121.149 119.950 0.005 0.000 2.219 33 F HA 0.096 4.623 4.527 -0.000 0.000 0.294 33 F C 2.078 177.890 175.800 0.020 0.000 1.086 33 F CA 0.863 58.880 58.000 0.029 0.000 1.330 33 F CB -0.465 38.589 39.000 0.090 0.000 1.047 33 F HN -0.231 nan 8.300 nan 0.000 0.495 34 K N 0.872 121.172 120.400 -0.166 0.000 2.044 34 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 34 K C 1.361 177.900 176.600 -0.101 0.000 1.049 34 K CA 1.842 57.955 56.287 -0.289 0.000 0.927 34 K CB -0.573 31.759 32.500 -0.279 0.000 0.713 34 K HN 0.606 nan 8.250 nan 0.000 0.443 35 N N -0.351 118.333 118.700 -0.026 0.000 2.471 35 N HA -0.063 4.677 4.740 -0.000 0.000 0.205 35 N C 0.539 176.073 175.510 0.041 0.000 1.251 35 N CA -0.090 52.963 53.050 0.005 0.000 0.843 35 N CB 0.691 39.182 38.487 0.006 0.000 1.044 35 N HN -0.049 nan 8.380 nan 0.000 0.461 36 V N 0.357 120.311 119.914 0.067 0.000 3.382 36 V HA 0.152 4.272 4.120 -0.000 0.000 0.296 36 V C 0.169 176.323 176.094 0.100 0.000 1.529 36 V CA -0.116 62.244 62.300 0.101 0.000 1.048 36 V CB 0.472 32.388 31.823 0.155 0.000 0.878 36 V HN 0.303 nan 8.190 nan 0.000 0.442 37 L N 1.450 122.708 121.223 0.059 0.000 3.036 37 L HA 0.299 4.639 4.340 -0.000 0.000 0.237 37 L C 2.079 178.988 176.870 0.065 0.000 1.319 37 L CA 0.768 55.639 54.840 0.052 0.000 1.112 37 L CB -0.831 41.223 42.059 -0.008 0.000 1.480 37 L HN 0.458 nan 8.230 nan 0.000 0.506 38 S N 1.764 117.501 115.700 0.063 0.000 2.401 38 S HA -0.330 4.140 4.470 -0.000 0.000 0.236 38 S C 1.723 176.365 174.600 0.069 0.000 1.058 38 S CA 2.043 60.278 58.200 0.058 0.000 1.151 38 S CB -0.782 62.447 63.200 0.049 0.000 1.049 38 S HN 0.684 nan 8.310 nan 0.000 0.432 39 N N 2.692 121.435 118.700 0.071 0.000 2.272 39 N HA -0.159 4.581 4.740 -0.000 0.000 0.185 39 N C 0.567 176.135 175.510 0.097 0.000 1.014 39 N CA 0.914 54.009 53.050 0.075 0.000 0.870 39 N CB -0.573 37.955 38.487 0.069 0.000 0.975 39 N HN 0.513 nan 8.380 nan 0.000 0.433 40 R N 0.636 121.204 120.500 0.113 0.000 2.486 40 R HA 0.428 4.768 4.340 -0.000 0.000 0.286 40 R C -1.974 174.451 176.300 0.208 0.000 0.999 40 R CA -1.735 54.460 56.100 0.158 0.000 0.993 40 R CB 0.608 30.987 30.300 0.133 0.000 1.084 40 R HN 0.117 nan 8.270 nan 0.000 0.487 44 A N 0.855 123.292 122.820 -0.638 0.000 2.261 44 A HA 0.274 4.594 4.320 -0.000 0.000 0.208 44 A C -0.386 176.965 177.584 -0.388 0.000 1.223 44 A CA 0.212 51.915 52.037 -0.556 0.000 0.833 44 A CB -0.768 17.855 19.000 -0.627 0.000 0.830 44 A HN 0.382 nan 8.150 nan 0.000 0.483 45 Y N -1.375 118.966 120.300 0.069 0.000 2.477 45 Y HA 0.481 5.030 4.550 -0.000 0.000 0.347 45 Y C 0.119 176.245 175.900 0.377 0.000 0.981 45 Y CA -0.886 57.325 58.100 0.184 0.000 1.033 45 Y CB 1.817 40.376 38.460 0.165 0.000 1.245 45 Y HN 0.020 nan 8.280 nan 0.000 0.455 46 K N 3.077 123.754 120.400 0.462 0.000 2.182 46 K HA 0.536 4.856 4.320 -0.000 0.000 0.262 46 K C -1.901 174.874 176.600 0.292 0.000 0.957 46 K CA -0.439 56.092 56.287 0.406 0.000 0.842 46 K CB 0.812 33.468 32.500 0.260 0.000 1.099 46 K HN 0.573 nan 8.250 nan 0.000 0.438 47 F N 4.907 124.806 119.950 -0.086 0.000 2.382 47 F HA 0.386 4.913 4.527 -0.000 0.000 0.361 47 F C -0.688 175.013 175.800 -0.165 0.000 1.109 47 F CA -0.947 57.032 58.000 -0.034 0.000 1.031 47 F CB 0.754 39.859 39.000 0.175 0.000 1.234 47 F HN 0.344 nan 8.300 nan 0.000 0.445 48 F N 2.719 122.707 119.950 0.063 0.000 2.432 48 F HA 0.650 5.177 4.527 -0.000 0.000 0.329 48 F C -0.659 175.110 175.800 -0.053 0.000 1.076 48 F CA -1.366 56.729 58.000 0.157 0.000 1.018 48 F CB 1.090 40.157 39.000 0.111 0.000 1.201 48 F HN 0.113 nan 8.300 nan 0.000 0.489 49 F N 0.748 120.995 119.950 0.495 0.000 2.557 49 F HA 0.325 4.852 4.527 -0.000 0.000 0.316 49 F C -0.046 176.006 175.800 0.420 0.000 1.141 49 F CA -1.368 56.892 58.000 0.434 0.000 0.922 49 F CB 1.728 40.896 39.000 0.280 0.000 1.194 49 F HN 0.316 nan 8.300 nan 0.000 0.443 50 K N 2.546 123.333 120.400 0.645 0.000 2.489 50 K HA 0.382 4.702 4.320 -0.000 0.000 0.278 50 K C -0.165 176.699 176.600 0.440 0.000 1.000 50 K CA 0.424 57.010 56.287 0.499 0.000 1.012 50 K CB 0.432 33.172 32.500 0.400 0.000 0.903 50 K HN 0.892 nan 8.250 nan 0.000 0.485 51 S N 2.968 118.910 115.700 0.403 0.000 2.643 51 S HA 0.477 4.947 4.470 -0.000 0.000 0.270 51 S C -1.214 173.624 174.600 0.396 0.000 1.166 51 S CA -1.193 57.248 58.200 0.402 0.000 0.815 51 S CB 1.074 64.427 63.200 0.255 0.000 1.139 51 S HN 0.592 nan 8.310 nan 0.000 0.472 52 M N 2.680 122.447 119.600 0.279 0.000 2.180 52 M HA 0.472 4.952 4.480 -0.000 0.000 0.350 52 M C -1.091 175.296 176.300 0.146 0.000 1.125 52 M CA -0.243 55.185 55.300 0.213 0.000 1.031 52 M CB 1.189 33.830 32.600 0.068 0.000 1.623 52 M HN 0.794 nan 8.290 nan 0.000 0.451 53 D N 2.867 123.366 120.400 0.165 0.000 2.177 53 D HA 0.110 4.750 4.640 -0.000 0.000 0.247 53 D C 0.198 176.587 176.300 0.148 0.000 1.063 53 D CA -0.125 53.969 54.000 0.157 0.000 0.867 53 D CB 1.425 42.343 40.800 0.196 0.000 1.168 53 D HN 0.610 nan 8.370 nan 0.000 0.445 54 Q N 1.870 121.739 119.800 0.116 0.000 2.297 54 Q HA -0.149 4.191 4.340 -0.000 0.000 0.208 54 Q C 0.422 176.464 176.000 0.070 0.000 0.981 54 Q CA 1.551 57.401 55.803 0.079 0.000 0.876 54 Q CB 0.065 28.838 28.738 0.060 0.000 0.921 54 Q HN 0.648 nan 8.270 nan 0.000 0.446 55 D N -3.370 117.100 120.400 0.117 0.000 2.514 55 D HA 0.061 4.701 4.640 -0.000 0.000 0.225 55 D C 0.570 176.762 176.300 -0.179 0.000 1.159 55 D CA -0.081 53.913 54.000 -0.011 0.000 0.823 55 D CB -0.505 40.280 40.800 -0.025 0.000 1.097 55 D HN 0.107 nan 8.370 nan 0.000 0.519 56 F N 0.867 120.838 119.950 0.035 0.000 2.682 56 F HA 0.477 5.004 4.527 0.001 0.000 0.308 56 F C 1.768 177.597 175.800 0.050 0.000 1.093 56 F CA 0.196 58.218 58.000 0.036 0.000 1.244 56 F CB 1.027 40.047 39.000 0.033 0.000 1.052 56 F HN 0.166 nan 8.300 nan 0.000 0.573 57 G N 0.813 109.730 108.800 0.195 0.000 2.547 57 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.271 57 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.271 57 G C -0.310 174.720 174.900 0.216 0.000 1.209 57 G CA -0.489 44.716 45.100 0.175 0.000 0.959 57 G HN 0.021 nan 8.290 nan 0.000 0.563 58 V N 1.091 121.137 119.914 0.219 0.000 2.617 58 V HA 0.402 4.522 4.120 -0.000 0.000 0.304 58 V C 1.160 177.331 176.094 0.128 0.000 1.040 58 V CA 0.819 63.245 62.300 0.210 0.000 1.149 58 V CB 0.124 32.018 31.823 0.118 0.000 0.914 58 V HN 1.900 nan 8.190 nan 0.000 0.487 59 V N 2.296 122.286 119.914 0.128 0.000 3.178 59 V HA 0.622 4.742 4.120 -0.000 0.000 0.302 59 V C -0.890 175.249 176.094 0.076 0.000 1.262 59 V CA -1.426 60.913 62.300 0.064 0.000 1.030 59 V CB 2.305 34.173 31.823 0.076 0.000 1.074 59 V HN 0.702 nan 8.190 nan 0.000 0.438 60 K N 1.932 122.331 120.400 -0.001 0.000 2.264 60 K HA 0.458 4.778 4.320 -0.000 0.000 0.277 60 K C -0.507 176.239 176.600 0.244 0.000 1.067 60 K CA -0.143 56.188 56.287 0.074 0.000 0.900 60 K CB 1.607 33.970 32.500 -0.228 0.000 1.124 60 K HN 0.895 nan 8.250 nan 0.000 0.469 61 E N 4.214 124.604 120.200 0.316 0.000 2.028 61 E HA 0.006 4.356 4.350 -0.000 0.000 0.266 61 E C -0.708 176.034 176.600 0.236 0.000 0.962 61 E CA -0.400 56.145 56.400 0.242 0.000 0.784 61 E CB 0.608 30.415 29.700 0.179 0.000 1.114 61 E HN 0.460 nan 8.360 nan 0.000 0.414 62 E N 4.344 124.601 120.200 0.095 0.000 2.481 62 E HA 0.040 4.390 4.350 -0.000 0.000 0.263 62 E C -0.626 175.750 176.600 -0.375 0.000 0.992 62 E CA 0.390 56.578 56.400 -0.354 0.000 0.938 62 E CB 0.594 29.921 29.700 -0.621 0.000 0.933 62 E HN 0.541 nan 8.360 nan 0.000 0.453 63 I N 4.355 124.701 120.570 -0.372 0.000 2.722 63 I HA 0.196 4.366 4.170 -0.000 0.000 0.295 63 I C -0.377 175.478 176.117 -0.436 0.000 1.161 63 I CA -0.622 60.366 61.300 -0.520 0.000 1.032 63 I CB 1.531 39.383 38.000 -0.247 0.000 1.244 63 I HN 0.649 nan 8.210 nan 0.000 0.421 64 F N 0.405 120.331 119.950 -0.040 0.000 2.975 64 F HA 0.326 4.853 4.527 -0.000 0.000 0.366 64 F C 0.208 175.957 175.800 -0.086 0.000 1.071 64 F CA -0.703 57.255 58.000 -0.070 0.000 1.102 64 F CB 0.266 39.238 39.000 -0.047 0.000 1.176 64 F HN 0.252 nan 8.300 nan 0.000 0.545 65 D N 1.949 122.473 120.400 0.207 0.000 2.313 65 D HA 0.136 4.775 4.640 -0.000 0.000 0.239 65 D C 0.194 176.489 176.300 -0.008 0.000 1.142 65 D CA -0.134 53.930 54.000 0.106 0.000 0.847 65 D CB 0.902 41.770 40.800 0.113 0.000 1.082 65 D HN 0.035 nan 8.370 nan 0.000 0.480 66 D N 2.989 123.375 120.400 -0.024 0.000 2.332 66 D HA 0.019 4.659 4.640 -0.000 0.000 0.244 66 D C -0.075 176.196 176.300 -0.049 0.000 1.136 66 D CA 0.320 54.284 54.000 -0.060 0.000 0.884 66 D CB -0.084 40.678 40.800 -0.063 0.000 0.906 66 D HN 0.436 nan 8.370 nan 0.000 0.520 67 N N -0.480 118.197 118.700 -0.038 0.000 2.184 67 N HA 0.210 4.950 4.740 -0.000 0.000 0.234 67 N C -0.343 175.144 175.510 -0.039 0.000 1.282 67 N CA -0.229 52.801 53.050 -0.033 0.000 0.877 67 N CB 1.037 39.512 38.487 -0.021 0.000 1.184 67 N HN -0.016 nan 8.380 nan 0.000 0.510 68 A N 1.025 123.811 122.820 -0.057 0.000 2.328 68 A HA 0.468 4.788 4.320 -0.000 0.000 0.284 68 A C 0.048 177.576 177.584 -0.094 0.000 1.160 68 A CA -0.548 51.447 52.037 -0.070 0.000 0.818 68 A CB 0.366 19.314 19.000 -0.086 0.000 1.087 68 A HN 0.117 nan 8.150 nan 0.000 0.504 69 K N 1.193 121.548 120.400 -0.074 0.000 2.508 69 K HA 0.181 4.501 4.320 -0.000 0.000 0.273 69 K C -0.566 175.956 176.600 -0.130 0.000 0.964 69 K CA 0.575 56.817 56.287 -0.075 0.000 0.948 69 K CB 0.059 32.530 32.500 -0.048 0.000 0.917 69 K HN 0.530 nan 8.250 nan 0.000 0.512 70 L N 3.156 124.301 121.223 -0.129 0.000 2.282 70 L HA 0.334 4.674 4.340 -0.000 0.000 0.288 70 L C -2.053 174.764 176.870 -0.088 0.000 1.033 70 L CA -2.403 52.310 54.840 -0.211 0.000 0.807 70 L CB 1.371 43.322 42.059 -0.179 0.000 1.209 70 L HN 0.445 nan 8.230 nan 0.000 0.423 71 P HA 0.029 nan 4.420 nan 0.000 0.268 71 P C -0.945 176.435 177.300 0.133 0.000 1.204 71 P CA -0.264 62.875 63.100 0.065 0.000 0.768 71 P CB 0.467 32.250 31.700 0.138 0.000 0.842 72 C N 4.718 124.086 119.300 0.114 0.000 2.317 72 C HA 0.310 4.769 4.460 -0.000 0.000 0.306 72 C C 0.087 175.166 174.990 0.148 0.000 1.087 72 C CA -0.602 58.492 59.018 0.126 0.000 1.529 72 C CB -1.796 25.982 27.740 0.062 0.000 1.880 72 C HN 0.574 nan 8.230 nan 0.000 0.417 73 F N 4.916 124.925 119.950 0.098 0.000 2.557 73 F HA 0.109 4.636 4.527 -0.000 0.000 0.384 73 F C 1.084 176.922 175.800 0.063 0.000 1.057 73 F CA 0.910 58.964 58.000 0.091 0.000 1.169 73 F CB 0.205 39.276 39.000 0.119 0.000 1.070 73 F HN 0.685 nan 8.300 nan 0.000 0.554 74 N N 4.866 123.358 118.700 -0.347 0.000 2.688 74 N HA -0.205 4.534 4.740 -0.000 0.000 0.258 74 N C 0.957 176.461 175.510 -0.010 0.000 1.016 74 N CA 1.186 54.132 53.050 -0.174 0.000 0.747 74 N CB -1.100 37.322 38.487 -0.108 0.000 0.895 74 N HN 1.210 nan 8.380 nan 0.000 0.543 75 G N -1.193 107.601 108.800 -0.010 0.000 2.220 75 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.269 75 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.269 75 G C 0.206 175.131 174.900 0.041 0.000 0.977 75 G CA 0.924 46.031 45.100 0.013 0.000 0.634 75 G HN 0.620 nan 8.290 nan 0.000 0.539 76 R N -0.242 120.308 120.500 0.082 0.000 2.740 76 R HA 0.579 4.919 4.340 -0.000 0.000 0.282 76 R C -0.592 175.782 176.300 0.123 0.000 0.969 76 R CA -0.576 55.575 56.100 0.085 0.000 0.918 76 R CB 1.993 32.339 30.300 0.076 0.000 1.175 76 R HN 0.099 nan 8.270 nan 0.000 0.464 77 V N 4.229 124.194 119.914 0.085 0.000 2.385 77 V HA 0.273 4.393 4.120 -0.000 0.000 0.269 77 V C -0.092 176.050 176.094 0.080 0.000 1.043 77 V CA -0.509 61.864 62.300 0.122 0.000 0.906 77 V CB 1.392 33.271 31.823 0.093 0.000 0.995 77 V HN 0.379 nan 8.190 nan 0.000 0.467 78 V N 4.437 124.420 119.914 0.114 0.000 2.448 78 V HA 0.709 4.829 4.120 -0.000 0.000 0.295 78 V C 0.019 176.049 176.094 -0.107 0.000 1.025 78 V CA -0.206 62.056 62.300 -0.064 0.000 0.859 78 V CB 1.791 33.555 31.823 -0.099 0.000 0.988 78 V HN 0.872 nan 8.190 nan 0.000 0.431 79 S N 4.753 120.264 115.700 -0.316 0.000 2.569 79 S HA 0.747 5.217 4.470 -0.000 0.000 0.280 79 S C -1.810 172.562 174.600 -0.380 0.000 1.111 79 S CA -0.594 57.400 58.200 -0.343 0.000 0.887 79 S CB 1.775 64.704 63.200 -0.451 0.000 1.095 79 S HN 0.636 nan 8.310 nan 0.000 0.476 80 W N 2.587 123.820 121.300 -0.112 0.000 2.666 80 W HA 0.563 5.222 4.660 -0.001 0.000 0.334 80 W C -1.521 174.919 176.519 -0.132 0.000 1.051 80 W CA -0.800 56.526 57.345 -0.031 0.000 1.224 80 W CB 1.927 31.348 29.460 -0.064 0.000 1.405 80 W HN 0.419 nan 8.180 nan 0.000 0.513 81 L N 3.183 124.434 121.223 0.048 0.000 2.319 81 L HA 0.471 4.811 4.340 -0.000 0.000 0.281 81 L C 0.177 177.086 176.870 0.065 0.000 1.005 81 L CA -0.563 54.145 54.840 -0.219 0.000 0.828 81 L CB 1.074 42.768 42.059 -0.609 0.000 1.227 81 L HN 0.146 nan 8.230 nan 0.000 0.415 82 V N 1.348 121.399 119.914 0.229 0.000 3.158 82 V HA 0.713 4.833 4.120 -0.000 0.000 0.311 82 V C -0.250 176.066 176.094 0.370 0.000 1.181 82 V CA -1.084 61.403 62.300 0.312 0.000 1.054 82 V CB 1.898 33.860 31.823 0.231 0.000 1.085 82 V HN 0.576 nan 8.190 nan 0.000 0.446 83 L N 0.000 121.338 121.223 0.191 0.000 0.000 83 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 83 L CA 0.000 54.840 54.840 0.001 0.000 0.000 83 L CB 0.000 41.931 42.059 -0.214 0.000 0.000 83 L HN 0.000 nan 8.230 nan 0.000 0.000