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 2qbd_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.317 176.300 0.029 0.000 0.893 2 R CA 0.000 56.109 56.100 0.015 0.000 0.921 2 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 3 S N 2.962 118.674 115.700 0.020 0.000 2.571 3 S HA 0.101 4.571 4.470 0.000 0.000 0.298 3 S C 0.616 175.233 174.600 0.028 0.000 1.280 3 S CA 0.324 58.537 58.200 0.022 0.000 1.052 3 S CB 0.311 63.519 63.200 0.013 0.000 0.799 3 S HN 0.369 nan 8.310 nan 0.000 0.501 4 L N 1.683 122.926 121.223 0.032 0.000 2.806 4 L HA 0.187 4.527 4.340 0.000 0.000 0.319 4 L C 0.111 177.000 176.870 0.030 0.000 1.307 4 L CA 0.004 54.864 54.840 0.034 0.000 0.710 4 L CB -0.773 41.323 42.059 0.062 0.000 1.093 4 L HN 0.860 nan 8.230 nan 0.000 0.546 5 K N 0.759 121.171 120.400 0.021 0.000 1.779 5 K HA -0.232 4.088 4.320 0.000 0.000 0.128 5 K C -0.349 176.266 176.600 0.025 0.000 1.288 5 K CA 1.803 58.101 56.287 0.018 0.000 0.398 5 K CB -0.601 31.907 32.500 0.013 0.000 0.609 5 K HN 0.136 nan 8.250 nan 0.000 0.874 6 K N 1.006 121.422 120.400 0.026 0.000 2.394 6 K HA 0.579 4.899 4.320 0.000 0.000 0.260 6 K C -0.386 176.242 176.600 0.046 0.000 0.967 6 K CA 0.162 56.467 56.287 0.031 0.000 0.855 6 K CB 1.328 33.842 32.500 0.024 0.000 1.101 6 K HN 0.875 nan 8.250 nan 0.000 0.433 7 G N 3.914 112.750 108.800 0.060 0.000 2.492 7 G HA2 -0.025 3.935 3.960 0.000 0.000 0.283 7 G HA3 -0.025 3.935 3.960 0.000 0.000 0.283 7 G C -2.835 172.152 174.900 0.145 0.000 1.274 7 G CA -1.168 43.988 45.100 0.094 0.000 1.215 7 G HN 0.302 nan 8.290 nan 0.000 0.598 8 P HA 0.404 nan 4.420 nan 0.000 0.263 8 P C -0.384 177.136 177.300 0.367 0.000 1.195 8 P CA 0.106 63.318 63.100 0.187 0.000 0.762 8 P CB 0.262 31.958 31.700 -0.007 0.000 0.799 9 F N 5.616 125.682 119.950 0.194 0.000 2.480 9 F HA 0.713 5.240 4.527 0.000 0.000 0.329 9 F C -0.482 175.419 175.800 0.167 0.000 1.091 9 F CA -0.900 57.195 58.000 0.159 0.000 0.972 9 F CB 0.956 40.011 39.000 0.092 0.000 1.150 9 F HN 0.267 nan 8.300 nan 0.000 0.467 10 I N 0.658 120.593 120.570 -1.058 0.000 3.195 10 I HA 0.553 4.723 4.170 0.000 0.000 0.313 10 I C -1.806 173.699 176.117 -1.020 0.000 1.237 10 I CA -1.113 59.610 61.300 -0.961 0.000 0.963 10 I CB 2.118 39.847 38.000 -0.452 0.000 1.278 10 I HN 0.393 nan 8.210 nan 0.000 0.460 11 D N 1.665 121.695 120.400 -0.616 0.000 2.210 11 D HA 0.373 5.013 4.640 0.000 0.000 0.249 11 D C 1.037 177.047 176.300 -0.484 0.000 1.062 11 D CA -0.427 53.292 54.000 -0.468 0.000 0.891 11 D CB 2.099 42.719 40.800 -0.299 0.000 1.186 11 D HN 0.582 nan 8.370 nan 0.000 0.432 12 L N 2.892 123.808 121.223 -0.513 0.000 1.997 12 L HA -0.319 4.021 4.340 0.000 0.000 0.216 12 L C 2.002 178.713 176.870 -0.265 0.000 1.074 12 L CA 1.551 56.185 54.840 -0.343 0.000 0.763 12 L CB -0.377 41.537 42.059 -0.241 0.000 0.890 12 L HN 0.660 nan 8.230 nan 0.000 0.434 13 H N 0.187 119.249 119.070 -0.013 0.000 2.275 13 H HA -0.313 4.243 4.556 0.000 0.000 0.287 13 H C 2.177 177.493 175.328 -0.020 0.000 1.097 13 H CA 2.344 58.397 56.048 0.008 0.000 1.169 13 H CB -1.542 28.256 29.762 0.061 0.000 1.349 13 H HN 0.504 nan 8.280 nan 0.000 0.501 14 L N -0.444 120.820 121.223 0.069 0.000 2.042 14 L HA -0.077 4.263 4.340 0.000 0.000 0.210 14 L C 2.800 179.619 176.870 -0.085 0.000 1.076 14 L CA 1.499 56.330 54.840 -0.015 0.000 0.749 14 L CB -1.121 40.911 42.059 -0.044 0.000 0.893 14 L HN 0.127 nan 8.230 nan 0.000 0.432 15 L N -0.326 120.809 121.223 -0.147 0.000 1.955 15 L HA -0.228 4.112 4.340 0.000 0.000 0.213 15 L C 2.937 179.741 176.870 -0.110 0.000 1.072 15 L CA 1.800 56.533 54.840 -0.178 0.000 0.755 15 L CB -0.380 41.549 42.059 -0.217 0.000 0.888 15 L HN 0.386 nan 8.230 nan 0.000 0.432 16 K N -0.498 119.856 120.400 -0.077 0.000 2.113 16 K HA -0.224 4.096 4.320 0.000 0.000 0.208 16 K C 2.127 178.708 176.600 -0.032 0.000 1.047 16 K CA 1.408 57.669 56.287 -0.043 0.000 0.928 16 K CB 0.071 32.561 32.500 -0.016 0.000 0.716 16 K HN 0.265 nan 8.250 nan 0.000 0.446 17 K N 0.296 120.682 120.400 -0.025 0.000 2.021 17 K HA -0.068 4.252 4.320 0.000 0.000 0.205 17 K C 2.139 178.715 176.600 -0.040 0.000 1.047 17 K CA 0.706 56.980 56.287 -0.022 0.000 0.943 17 K CB -0.873 31.623 32.500 -0.008 0.000 0.725 17 K HN 0.022 nan 8.250 nan 0.000 0.439 18 V N 2.155 122.036 119.914 -0.056 0.000 2.343 18 V HA -0.263 3.857 4.120 0.000 0.000 0.247 18 V C 2.433 178.493 176.094 -0.056 0.000 1.051 18 V CA 2.446 64.709 62.300 -0.062 0.000 1.036 18 V CB -0.191 31.584 31.823 -0.079 0.000 0.654 18 V HN 0.354 nan 8.190 nan 0.000 0.451 19 E N 0.521 120.682 120.200 -0.065 0.000 2.058 19 E HA -0.270 4.080 4.350 0.000 0.000 0.194 19 E C 2.295 178.874 176.600 -0.036 0.000 0.997 19 E CA 1.951 58.319 56.400 -0.054 0.000 0.801 19 E CB -0.504 29.159 29.700 -0.062 0.000 0.746 19 E HN 0.479 nan 8.360 nan 0.000 0.450 20 K N 0.179 120.559 120.400 -0.033 0.000 2.147 20 K HA -0.057 4.263 4.320 0.000 0.000 0.205 20 K C 1.885 178.470 176.600 -0.024 0.000 1.049 20 K CA 1.243 57.515 56.287 -0.025 0.000 0.936 20 K CB -0.400 32.087 32.500 -0.021 0.000 0.722 20 K HN 0.208 nan 8.250 nan 0.000 0.446 21 A N 0.803 123.605 122.820 -0.029 0.000 1.855 21 A HA -0.104 4.216 4.320 0.000 0.000 0.215 21 A C 2.392 179.963 177.584 -0.022 0.000 1.191 21 A CA 1.736 53.755 52.037 -0.029 0.000 0.613 21 A CB -0.825 18.151 19.000 -0.039 0.000 0.829 21 A HN 0.094 nan 8.150 nan 0.000 0.442 22 V N 1.332 121.233 119.914 -0.022 0.000 2.277 22 V HA -0.392 3.728 4.120 0.000 0.000 0.253 22 V C 2.606 178.695 176.094 -0.008 0.000 1.067 22 V CA 2.854 65.147 62.300 -0.012 0.000 1.047 22 V CB -1.274 30.542 31.823 -0.012 0.000 0.649 22 V HN 0.918 nan 8.190 nan 0.000 0.447 23 E N 1.649 121.842 120.200 -0.011 0.000 2.051 23 E HA -0.131 4.219 4.350 0.000 0.000 0.189 23 E C 1.939 178.534 176.600 -0.008 0.000 0.979 23 E CA 1.267 57.662 56.400 -0.008 0.000 0.803 23 E CB -0.873 28.822 29.700 -0.009 0.000 0.761 23 E HN 0.642 nan 8.360 nan 0.000 0.451 24 S N 0.112 115.806 115.700 -0.011 0.000 2.660 24 S HA 0.282 4.752 4.470 0.000 0.000 0.228 24 S C 1.148 175.743 174.600 -0.009 0.000 0.966 24 S CA -0.111 58.083 58.200 -0.010 0.000 0.940 24 S CB -1.049 62.143 63.200 -0.013 0.000 0.773 24 S HN 0.720 nan 8.310 nan 0.000 0.535 25 G N 1.256 110.052 108.800 -0.007 0.000 2.782 25 G HA2 -0.166 3.794 3.960 0.000 0.000 0.228 25 G HA3 -0.166 3.794 3.960 0.000 0.000 0.228 25 G C -0.998 173.897 174.900 -0.008 0.000 1.372 25 G CA -0.303 44.794 45.100 -0.004 0.000 0.862 25 G HN 0.454 nan 8.290 nan 0.000 0.547 26 D N 1.096 121.495 120.400 -0.002 0.000 2.377 26 D HA 0.558 5.198 4.640 0.000 0.000 0.245 26 D C 0.927 177.215 176.300 -0.021 0.000 1.196 26 D CA 0.900 54.894 54.000 -0.011 0.000 0.962 26 D CB 1.358 42.165 40.800 0.012 0.000 1.127 26 D HN 0.901 nan 8.370 nan 0.000 0.471 27 K N -1.709 118.667 120.400 -0.040 0.000 2.441 27 K HA 0.078 4.398 4.320 0.000 0.000 0.288 27 K C -0.669 175.892 176.600 -0.064 0.000 0.692 27 K CA -0.878 55.384 56.287 -0.042 0.000 0.566 27 K CB 0.279 32.757 32.500 -0.036 0.000 1.286 27 K HN 0.218 nan 8.250 nan 0.000 0.371 28 K N 1.954 122.316 120.400 -0.063 0.000 2.344 28 K HA 0.171 4.491 4.320 0.000 0.000 0.260 28 K C -2.116 174.421 176.600 -0.106 0.000 0.988 28 K CA -0.578 55.662 56.287 -0.078 0.000 0.909 28 K CB -0.325 32.133 32.500 -0.069 0.000 0.968 28 K HN 0.377 nan 8.250 nan 0.000 0.505 29 P HA 0.101 nan 4.420 nan 0.000 0.291 29 P C -0.388 176.824 177.300 -0.147 0.000 1.287 29 P CA -0.226 62.781 63.100 -0.154 0.000 0.767 29 P CB 0.391 31.995 31.700 -0.158 0.000 1.290 30 L N -0.500 120.629 121.223 -0.158 0.000 2.372 30 L HA 0.408 4.748 4.340 0.000 0.000 0.274 30 L C 0.418 177.175 176.870 -0.190 0.000 0.988 30 L CA -0.817 53.937 54.840 -0.142 0.000 0.833 30 L CB 1.712 43.705 42.059 -0.111 0.000 1.236 30 L HN 0.145 nan 8.230 nan 0.000 0.410 31 R N 2.333 122.691 120.500 -0.237 0.000 2.248 31 R HA 0.421 4.761 4.340 0.000 0.000 0.337 31 R C -0.496 175.601 176.300 -0.339 0.000 1.106 31 R CA -0.101 55.753 56.100 -0.410 0.000 0.959 31 R CB 0.371 30.423 30.300 -0.412 0.000 1.075 31 R HN 0.672 nan 8.270 nan 0.000 0.480 32 T N -1.607 112.720 114.554 -0.378 0.000 2.900 32 T HA 0.384 4.734 4.350 0.000 0.000 0.303 32 T C 0.170 174.655 174.700 -0.359 0.000 1.142 32 T CA -0.840 61.124 62.100 -0.227 0.000 1.007 32 T CB 1.142 70.010 68.868 -0.000 0.000 1.156 32 T HN 0.553 nan 8.240 nan 0.000 0.490 33 W N 0.719 122.061 121.300 0.070 0.000 2.998 33 W HA 0.144 4.804 4.660 0.000 0.000 0.336 33 W C 1.200 177.774 176.519 0.093 0.000 1.112 33 W CA -0.250 57.129 57.345 0.058 0.000 1.682 33 W CB 0.259 29.698 29.460 -0.036 0.000 1.065 33 W HN 0.838 nan 8.180 nan 0.000 0.570 34 S N 1.459 117.345 115.700 0.311 0.000 3.305 34 S HA -0.028 4.442 4.470 0.000 0.000 0.248 34 S C 1.389 176.082 174.600 0.156 0.000 1.288 34 S CA -0.184 58.157 58.200 0.236 0.000 1.249 34 S CB -0.774 62.562 63.200 0.227 0.000 1.116 34 S HN 0.388 nan 8.310 nan 0.000 0.465 35 R N 2.186 122.784 120.500 0.163 0.000 2.159 35 R HA -0.162 4.178 4.340 0.000 0.000 0.237 35 R C 1.940 178.326 176.300 0.143 0.000 1.131 35 R CA 1.385 57.567 56.100 0.136 0.000 0.982 35 R CB -0.743 29.636 30.300 0.133 0.000 0.868 35 R HN 0.651 nan 8.270 nan 0.000 0.453 36 R N 1.019 121.615 120.500 0.159 0.000 2.339 36 R HA 0.158 4.498 4.340 0.000 0.000 0.199 36 R C -0.226 176.177 176.300 0.172 0.000 1.018 36 R CA 0.308 56.516 56.100 0.179 0.000 1.036 36 R CB 0.086 30.518 30.300 0.219 0.000 0.899 36 R HN -0.006 nan 8.270 nan 0.000 0.473 37 S N 1.087 116.842 115.700 0.091 0.000 2.610 37 S HA 0.198 4.668 4.470 0.000 0.000 0.273 37 S C -0.075 174.589 174.600 0.107 0.000 1.274 37 S CA -0.522 57.675 58.200 -0.004 0.000 1.023 37 S CB 1.750 64.893 63.200 -0.094 0.000 0.962 37 S HN 0.163 nan 8.310 nan 0.000 0.523 38 T N 2.594 117.248 114.554 0.166 0.000 2.882 38 T HA 0.394 4.744 4.350 0.000 0.000 0.287 38 T C 0.280 175.166 174.700 0.310 0.000 1.014 38 T CA -0.351 61.886 62.100 0.229 0.000 1.049 38 T CB 0.148 69.134 68.868 0.197 0.000 1.001 38 T HN 0.405 nan 8.240 nan 0.000 0.525 39 I N 1.975 122.660 120.570 0.191 0.000 2.342 39 I HA 0.404 4.574 4.170 0.000 0.000 0.291 39 I C -0.523 175.685 176.117 0.151 0.000 1.010 39 I CA -0.545 60.861 61.300 0.177 0.000 1.308 39 I CB 0.259 38.278 38.000 0.031 0.000 1.400 39 I HN 0.351 nan 8.210 nan 0.000 0.488 40 F N 6.713 126.641 119.950 -0.038 0.000 2.497 40 F HA 0.446 4.973 4.527 0.000 0.000 0.331 40 F C -1.255 174.524 175.800 -0.034 0.000 1.060 40 F CA -2.245 55.737 58.000 -0.030 0.000 0.989 40 F CB 0.516 39.499 39.000 -0.029 0.000 1.245 40 F HN 0.332 nan 8.300 nan 0.000 0.486 41 P HA -0.144 nan 4.420 nan 0.000 0.222 41 P C 0.543 177.887 177.300 0.073 0.000 1.147 41 P CA 1.637 64.776 63.100 0.064 0.000 0.790 41 P CB -0.206 31.516 31.700 0.037 0.000 0.780 42 N N -0.172 118.591 118.700 0.105 0.000 2.396 42 N HA -0.083 4.657 4.740 0.000 0.000 0.180 42 N C 1.729 177.260 175.510 0.035 0.000 1.028 42 N CA 0.735 53.819 53.050 0.057 0.000 0.893 42 N CB -0.758 37.752 38.487 0.039 0.000 0.967 42 N HN 0.079 nan 8.380 nan 0.000 0.440 43 M N 0.089 119.717 119.600 0.048 0.000 2.558 43 M HA 0.161 4.641 4.480 0.000 0.000 0.255 43 M C 0.280 176.592 176.300 0.020 0.000 1.113 43 M CA -0.149 55.160 55.300 0.015 0.000 1.097 43 M CB 0.098 32.706 32.600 0.013 0.000 1.426 43 M HN 0.160 nan 8.290 nan 0.000 0.488 44 I N 1.724 122.317 120.570 0.037 0.000 2.906 44 I HA -0.047 4.123 4.170 0.000 0.000 0.302 44 I C 1.301 177.479 176.117 0.102 0.000 1.220 44 I CA 1.268 62.600 61.300 0.053 0.000 1.441 44 I CB 0.251 38.271 38.000 0.034 0.000 1.336 44 I HN 0.616 nan 8.210 nan 0.000 0.565 45 G N 5.904 114.835 108.800 0.217 0.000 2.179 45 G HA2 -0.205 3.755 3.960 0.000 0.000 0.257 45 G HA3 -0.205 3.755 3.960 0.000 0.000 0.257 45 G C 0.116 175.193 174.900 0.294 0.000 1.010 45 G CA 0.104 45.463 45.100 0.432 0.000 0.736 45 G HN 0.466 nan 8.290 nan 0.000 0.513 46 L N 0.356 121.599 121.223 0.034 0.000 2.375 46 L HA 0.544 4.884 4.340 0.000 0.000 0.268 46 L C 0.881 177.516 176.870 -0.391 0.000 1.058 46 L CA 0.072 54.832 54.840 -0.134 0.000 0.803 46 L CB 1.208 43.214 42.059 -0.088 0.000 1.212 46 L HN 0.127 nan 8.230 nan 0.000 0.451 47 T N 3.367 117.720 114.554 -0.335 0.000 2.794 47 T HA 0.554 4.904 4.350 0.000 0.000 0.304 47 T C 0.224 174.771 174.700 -0.255 0.000 0.973 47 T CA -0.152 61.719 62.100 -0.381 0.000 0.972 47 T CB -0.030 68.675 68.868 -0.272 0.000 0.952 47 T HN 0.245 nan 8.240 nan 0.000 0.509 48 I N 1.864 122.282 120.570 -0.254 0.000 2.474 48 I HA 0.653 4.823 4.170 0.000 0.000 0.294 48 I C 0.075 176.107 176.117 -0.141 0.000 1.005 48 I CA -1.398 59.799 61.300 -0.171 0.000 1.113 48 I CB 1.899 39.813 38.000 -0.144 0.000 1.289 48 I HN 0.557 nan 8.210 nan 0.000 0.436 49 A N 6.219 128.969 122.820 -0.116 0.000 2.664 49 A HA 0.582 4.902 4.320 0.000 0.000 0.338 49 A C -0.487 177.101 177.584 0.008 0.000 1.280 49 A CA -0.460 51.538 52.037 -0.065 0.000 0.809 49 A CB 0.204 19.126 19.000 -0.130 0.000 1.114 49 A HN 0.447 nan 8.150 nan 0.000 0.479 50 V N 4.651 124.560 119.914 -0.009 0.000 2.439 50 V HA 0.076 4.196 4.120 0.000 0.000 0.271 50 V C 0.919 176.968 176.094 -0.074 0.000 1.040 50 V CA -0.369 61.914 62.300 -0.028 0.000 1.002 50 V CB 0.148 31.976 31.823 0.008 0.000 1.000 50 V HN 0.858 nan 8.190 nan 0.000 0.477 51 H N 6.525 125.369 119.070 -0.377 0.000 2.629 51 H HA 0.162 4.718 4.556 0.000 0.000 0.357 51 H C 0.526 175.740 175.328 -0.190 0.000 1.121 51 H CA 0.350 56.090 56.048 -0.512 0.000 1.406 51 H CB 1.368 30.486 29.762 -1.073 0.000 1.456 51 H HN 0.790 nan 8.280 nan 0.000 0.579 52 N N 2.432 120.587 118.700 -0.908 0.000 2.612 52 N HA 0.095 4.835 4.740 0.000 0.000 0.224 52 N C 1.134 176.259 175.510 -0.642 0.000 1.051 52 N CA 0.804 53.535 53.050 -0.532 0.000 0.889 52 N CB 0.515 38.842 38.487 -0.267 0.000 1.449 52 N HN 0.646 nan 8.380 nan 0.000 0.442 53 G N -0.244 108.043 108.800 -0.854 0.000 4.195 53 G HA2 0.131 4.091 3.960 0.000 0.000 0.150 53 G HA3 0.131 4.091 3.960 0.000 0.000 0.150 53 G C 1.276 176.200 174.900 0.039 0.000 1.058 53 G CA -0.073 44.898 45.100 -0.214 0.000 0.859 53 G HN 0.245 nan 8.290 nan 0.000 0.547 54 R N -0.905 119.547 120.500 -0.081 0.000 2.119 54 R HA 0.501 4.841 4.340 0.000 0.000 0.202 54 R C 0.631 177.010 176.300 0.132 0.000 1.114 54 R CA 0.550 56.684 56.100 0.058 0.000 1.089 54 R CB 0.229 30.538 30.300 0.016 0.000 1.000 54 R HN 0.163 nan 8.270 nan 0.000 0.487 55 Q N -0.585 119.238 119.800 0.037 0.000 2.814 55 Q HA 0.268 4.608 4.340 0.000 0.000 0.322 55 Q C -1.268 174.708 176.000 -0.039 0.000 0.861 55 Q CA -0.718 55.163 55.803 0.131 0.000 0.773 55 Q CB 1.348 30.169 28.738 0.140 0.000 1.423 55 Q HN 0.179 nan 8.270 nan 0.000 0.495 56 H N -0.522 118.558 119.070 0.017 0.000 2.546 56 H HA 0.523 5.079 4.556 0.000 0.000 0.365 56 H C 0.053 175.344 175.328 -0.063 0.000 1.220 56 H CA -0.465 55.544 56.048 -0.065 0.000 1.386 56 H CB 0.826 30.505 29.762 -0.138 0.000 1.510 56 H HN 0.295 nan 8.280 nan 0.000 0.591 57 V N -0.588 119.357 119.914 0.053 0.000 2.789 57 V HA 0.551 4.671 4.120 0.000 0.000 0.311 57 V C -2.809 173.289 176.094 0.006 0.000 1.073 57 V CA -2.575 59.738 62.300 0.022 0.000 0.921 57 V CB 2.265 34.096 31.823 0.014 0.000 1.009 57 V HN 0.650 nan 8.190 nan 0.000 0.426 58 P HA 0.443 nan 4.420 nan 0.000 0.275 58 P C -0.728 176.554 177.300 -0.030 0.000 1.228 58 P CA 0.008 63.083 63.100 -0.042 0.000 0.786 58 P CB 1.581 33.261 31.700 -0.032 0.000 0.927 59 V N -0.951 118.906 119.914 -0.095 0.000 3.120 59 V HA 0.560 4.680 4.120 0.000 0.000 0.303 59 V C -1.264 174.735 176.094 -0.157 0.000 1.238 59 V CA -0.783 61.467 62.300 -0.082 0.000 1.008 59 V CB 2.160 33.912 31.823 -0.119 0.000 1.064 59 V HN 0.294 nan 8.190 nan 0.000 0.434 60 F N 1.628 121.508 119.950 -0.117 0.000 2.513 60 F HA 0.633 5.160 4.527 0.000 0.000 0.358 60 F C 0.151 175.859 175.800 -0.154 0.000 1.118 60 F CA -0.944 56.993 58.000 -0.105 0.000 1.037 60 F CB 1.849 40.812 39.000 -0.061 0.000 1.276 60 F HN 0.456 nan 8.300 nan 0.000 0.446 61 V N 4.699 124.650 119.914 0.061 0.000 2.452 61 V HA 0.024 4.144 4.120 0.000 0.000 0.286 61 V C 0.493 176.600 176.094 0.022 0.000 0.995 61 V CA 0.620 62.899 62.300 -0.035 0.000 1.116 61 V CB -0.551 31.255 31.823 -0.029 0.000 0.954 61 V HN 0.739 nan 8.190 nan 0.000 0.473 62 T N 3.343 117.874 114.554 -0.037 0.000 2.952 62 T HA 0.222 4.572 4.350 0.000 0.000 0.286 62 T C 0.924 175.599 174.700 -0.041 0.000 1.024 62 T CA -0.289 61.795 62.100 -0.026 0.000 1.029 62 T CB 1.781 70.638 68.868 -0.018 0.000 1.094 62 T HN 0.759 nan 8.240 nan 0.000 0.515 63 D N 1.544 121.924 120.400 -0.034 0.000 2.286 63 D HA -0.212 4.428 4.640 0.000 0.000 0.197 63 D C 1.636 177.903 176.300 -0.055 0.000 1.015 63 D CA 2.065 56.042 54.000 -0.038 0.000 0.871 63 D CB -0.049 40.734 40.800 -0.028 0.000 1.044 63 D HN 0.700 nan 8.370 nan 0.000 0.459 64 E N -0.285 119.890 120.200 -0.042 0.000 2.501 64 E HA -0.129 4.221 4.350 0.000 0.000 0.203 64 E C 0.821 177.346 176.600 -0.126 0.000 1.072 64 E CA 0.379 56.747 56.400 -0.053 0.000 0.885 64 E CB -0.864 28.835 29.700 -0.002 0.000 0.813 64 E HN 0.444 nan 8.360 nan 0.000 0.556 65 M N 1.147 120.674 119.600 -0.123 0.000 2.561 65 M HA 0.278 4.758 4.480 0.000 0.000 0.266 65 M C -0.549 175.632 176.300 -0.199 0.000 1.080 65 M CA -0.326 54.871 55.300 -0.173 0.000 0.993 65 M CB 0.597 33.125 32.600 -0.120 0.000 1.303 65 M HN 0.053 nan 8.290 nan 0.000 0.462 66 V N 0.060 119.821 119.914 -0.255 0.000 3.837 66 V HA 0.399 4.519 4.120 0.000 0.000 0.182 66 V C 1.567 177.588 176.094 -0.120 0.000 1.356 66 V CA 0.810 63.019 62.300 -0.152 0.000 1.260 66 V CB -0.935 30.805 31.823 -0.137 0.000 1.287 66 V HN 0.522 nan 8.190 nan 0.000 0.572 67 G N 0.306 109.034 108.800 -0.121 0.000 2.780 67 G HA2 -0.003 3.957 3.960 0.000 0.000 0.205 67 G HA3 -0.003 3.957 3.960 0.000 0.000 0.205 67 G C 0.528 175.574 174.900 0.242 0.000 1.158 67 G CA 0.759 45.867 45.100 0.014 0.000 0.812 67 G HN 0.765 nan 8.290 nan 0.000 0.521 68 H N -0.939 118.183 119.070 0.086 0.000 2.889 68 H HA 0.525 5.081 4.556 0.000 0.000 0.279 68 H C -0.259 175.167 175.328 0.163 0.000 1.553 68 H CA -1.060 55.078 56.048 0.149 0.000 1.593 68 H CB 1.085 31.018 29.762 0.285 0.000 1.718 68 H HN -0.125 nan 8.280 nan 0.000 0.901 69 K N 1.081 121.692 120.400 0.351 0.000 2.324 69 K HA 0.132 4.452 4.320 0.000 0.000 0.253 69 K C 0.404 177.196 176.600 0.321 0.000 0.932 69 K CA -0.641 55.801 56.287 0.258 0.000 0.799 69 K CB 2.651 35.263 32.500 0.186 0.000 1.154 69 K HN 0.283 nan 8.250 nan 0.000 0.425 70 L N 2.194 123.557 121.223 0.233 0.000 2.089 70 L HA -0.194 4.146 4.340 0.000 0.000 0.213 70 L C 2.127 179.155 176.870 0.264 0.000 1.079 70 L CA 2.297 57.267 54.840 0.217 0.000 0.758 70 L CB -0.777 41.343 42.059 0.101 0.000 0.891 70 L HN 1.029 nan 8.230 nan 0.000 0.433 71 G N -0.495 108.421 108.800 0.193 0.000 2.469 71 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 71 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 71 G C 1.263 176.236 174.900 0.120 0.000 1.136 71 G CA 0.848 46.033 45.100 0.142 0.000 0.759 71 G HN 0.675 nan 8.290 nan 0.000 0.562 72 E N -0.640 119.632 120.200 0.120 0.000 2.516 72 E HA 0.069 4.419 4.350 0.000 0.000 0.199 72 E C 0.700 177.188 176.600 -0.185 0.000 1.069 72 E CA 0.100 56.471 56.400 -0.048 0.000 0.876 72 E CB -0.248 29.367 29.700 -0.142 0.000 0.843 72 E HN 0.476 nan 8.360 nan 0.000 0.530 73 F N 1.316 121.293 119.950 0.045 0.000 2.668 73 F HA 0.423 4.950 4.527 0.000 0.000 0.301 73 F C 0.284 176.097 175.800 0.022 0.000 1.106 73 F CA -0.384 57.643 58.000 0.044 0.000 1.289 73 F CB 1.360 40.394 39.000 0.057 0.000 1.006 73 F HN 0.038 nan 8.300 nan 0.000 0.535 74 A N 1.654 124.544 122.820 0.117 0.000 2.569 74 A HA 0.512 4.832 4.320 0.000 0.000 0.282 74 A C -2.688 174.904 177.584 0.012 0.000 1.165 74 A CA -1.315 50.756 52.037 0.057 0.000 0.747 74 A CB 0.324 19.346 19.000 0.036 0.000 1.215 74 A HN -0.060 nan 8.150 nan 0.000 0.431 75 P HA 0.045 nan 4.420 nan 0.000 0.262 75 P C 1.070 178.362 177.300 -0.014 0.000 1.199 75 P CA 0.530 63.629 63.100 -0.002 0.000 0.763 75 P CB 0.917 32.623 31.700 0.010 0.000 0.790 76 T N 1.948 116.493 114.554 -0.015 0.000 2.770 76 T HA -0.087 4.263 4.350 0.000 0.000 0.263 76 T C 0.917 175.609 174.700 -0.014 0.000 1.039 76 T CA 0.387 62.472 62.100 -0.024 0.000 1.142 76 T CB -0.240 68.621 68.868 -0.012 0.000 0.868 76 T HN 0.530 nan 8.240 nan 0.000 0.435 77 R N 1.531 122.031 120.500 -0.000 0.000 2.368 77 R HA 0.578 4.918 4.340 0.000 0.000 0.302 77 R C -1.105 175.220 176.300 0.042 0.000 1.002 77 R CA -0.625 55.483 56.100 0.013 0.000 0.929 77 R CB 0.561 30.861 30.300 0.000 0.000 1.073 77 R HN -0.085 nan 8.270 nan 0.000 0.464 78 T N 3.351 117.936 114.554 0.052 0.000 2.749 78 T HA 0.121 4.471 4.350 0.000 0.000 0.295 78 T C -1.273 173.519 174.700 0.153 0.000 0.936 78 T CA -0.062 62.084 62.100 0.076 0.000 1.060 78 T CB 0.161 69.058 68.868 0.047 0.000 0.904 78 T HN 0.458 nan 8.240 nan 0.000 0.500 79 Y N 5.034 125.330 120.300 -0.007 0.000 2.338 79 Y HA 0.484 5.034 4.550 0.000 0.000 0.333 79 Y C 0.404 176.301 175.900 -0.004 0.000 0.968 79 Y CA -1.560 56.537 58.100 -0.005 0.000 1.123 79 Y CB 0.498 38.954 38.460 -0.007 0.000 1.165 79 Y HN 0.648 nan 8.280 nan 0.000 0.452 80 R N 0.000 120.398 120.500 -0.170 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 55.928 56.100 -0.287 0.000 0.921 80 R CB 0.000 29.927 30.300 -0.622 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535