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 1vfj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLIVAIVRP EKLNEVLKAL FQAEVRGLTL SRVQGHGXXX XXXXXXXXXX DATA SEQUENCE XXMELHEKVR LEIGVSEPFV KPTVEAILKA ARTGEVGDGK IFVLPVEKVY DATA SEQUENCE RIRTGEED 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 K N 1.761 122.167 120.400 0.010 0.000 2.395 2 K HA 0.704 5.029 4.320 0.008 0.000 0.247 2 K C -1.702 174.910 176.600 0.021 0.000 0.973 2 K CA -0.755 55.541 56.287 0.015 0.000 0.828 2 K CB 2.119 34.630 32.500 0.018 0.000 1.272 2 K HN 0.632 nan 8.250 nan 0.000 0.439 3 L N 2.694 123.933 121.223 0.026 0.000 2.298 3 L HA 0.485 4.830 4.340 0.008 0.000 0.284 3 L C -0.846 176.051 176.870 0.046 0.000 1.013 3 L CA -0.304 54.554 54.840 0.030 0.000 0.824 3 L CB 0.586 42.662 42.059 0.027 0.000 1.221 3 L HN 0.513 nan 8.230 nan 0.000 0.418 4 I N 5.727 126.323 120.570 0.043 0.000 2.331 4 I HA 0.356 4.531 4.170 0.008 0.000 0.292 4 I C -0.630 175.529 176.117 0.070 0.000 0.998 4 I CA -0.698 60.636 61.300 0.055 0.000 1.267 4 I CB 1.555 39.573 38.000 0.030 0.000 1.386 4 I HN 0.252 nan 8.210 nan 0.000 0.476 5 V N 6.293 126.284 119.914 0.128 0.000 2.350 5 V HA 0.623 4.748 4.120 0.008 0.000 0.285 5 V C 0.115 176.310 176.094 0.169 0.000 1.014 5 V CA -0.454 61.941 62.300 0.159 0.000 0.831 5 V CB 1.397 33.350 31.823 0.217 0.000 1.000 5 V HN 0.828 nan 8.190 nan 0.000 0.433 6 A N 6.614 129.488 122.820 0.089 0.000 2.342 6 A HA 0.899 5.224 4.320 0.008 0.000 0.323 6 A C -0.864 176.752 177.584 0.053 0.000 1.125 6 A CA -0.542 51.518 52.037 0.038 0.000 0.785 6 A CB 1.029 20.030 19.000 0.002 0.000 1.221 6 A HN 0.593 nan 8.150 nan 0.000 0.463 7 I N 3.748 124.340 120.570 0.037 0.000 2.355 7 I HA 0.477 4.652 4.170 0.008 0.000 0.288 7 I C 0.016 176.143 176.117 0.016 0.000 0.999 7 I CA -0.401 60.930 61.300 0.052 0.000 1.163 7 I CB 0.826 38.878 38.000 0.086 0.000 1.316 7 I HN 0.557 nan 8.210 nan 0.000 0.454 8 V N 4.417 124.343 119.914 0.020 0.000 3.102 8 V HA 0.654 4.779 4.120 0.008 0.000 0.312 8 V C -0.001 176.103 176.094 0.017 0.000 1.135 8 V CA -1.291 61.015 62.300 0.009 0.000 1.022 8 V CB 2.109 33.935 31.823 0.005 0.000 1.056 8 V HN 0.664 nan 8.190 nan 0.000 0.436 9 R N 2.002 122.509 120.500 0.011 0.000 2.590 9 R HA 0.294 4.640 4.340 0.008 0.000 0.274 9 R C -1.841 174.471 176.300 0.020 0.000 1.061 9 R CA -1.023 55.086 56.100 0.016 0.000 1.081 9 R CB 0.534 30.839 30.300 0.008 0.000 0.984 9 R HN 0.570 nan 8.270 nan 0.000 0.448 10 P HA -0.220 nan 4.420 nan 0.000 0.218 10 P C 0.661 177.974 177.300 0.021 0.000 1.148 10 P CA 1.215 64.330 63.100 0.025 0.000 0.822 10 P CB 0.141 31.858 31.700 0.028 0.000 0.784 11 E N -0.356 119.856 120.200 0.019 0.000 2.478 11 E HA -0.117 4.238 4.350 0.008 0.000 0.198 11 E C 0.994 177.602 176.600 0.014 0.000 1.046 11 E CA 0.910 57.319 56.400 0.016 0.000 0.870 11 E CB -0.424 29.284 29.700 0.013 0.000 0.818 11 E HN 0.226 nan 8.360 nan 0.000 0.527 12 K N 0.379 120.787 120.400 0.014 0.000 2.358 12 K HA 0.137 4.462 4.320 0.008 0.000 0.200 12 K C 1.718 178.328 176.600 0.017 0.000 1.030 12 K CA -0.203 56.092 56.287 0.012 0.000 1.097 12 K CB 0.175 32.679 32.500 0.007 0.000 0.862 12 K HN 0.092 nan 8.250 nan 0.000 0.534 13 L N 2.219 123.455 121.223 0.021 0.000 2.012 13 L HA -0.166 4.179 4.340 0.008 0.000 0.210 13 L C 1.477 178.369 176.870 0.037 0.000 1.073 13 L CA 1.852 56.708 54.840 0.028 0.000 0.748 13 L CB -0.588 41.490 42.059 0.031 0.000 0.891 13 L HN 0.113 nan 8.230 nan 0.000 0.431 14 N N 0.033 118.755 118.700 0.037 0.000 2.104 14 N HA -0.217 4.528 4.740 0.008 0.000 0.190 14 N C 1.747 177.285 175.510 0.047 0.000 1.024 14 N CA 1.810 54.886 53.050 0.044 0.000 0.853 14 N CB -0.259 38.248 38.487 0.032 0.000 1.008 14 N HN 0.561 nan 8.380 nan 0.000 0.424 15 E N 0.269 120.489 120.200 0.033 0.000 2.077 15 E HA -0.085 4.270 4.350 0.008 0.000 0.193 15 E C 2.015 178.633 176.600 0.031 0.000 0.989 15 E CA 0.777 57.194 56.400 0.029 0.000 0.800 15 E CB 0.041 29.751 29.700 0.018 0.000 0.746 15 E HN 0.069 nan 8.360 nan 0.000 0.452 16 V N 1.437 121.366 119.914 0.025 0.000 2.358 16 V HA -0.238 3.887 4.120 0.008 0.000 0.246 16 V C 2.294 178.400 176.094 0.020 0.000 1.047 16 V CA 1.376 63.684 62.300 0.014 0.000 1.035 16 V CB -0.375 31.451 31.823 0.005 0.000 0.658 16 V HN 0.268 nan 8.190 nan 0.000 0.452 17 L N -0.112 121.142 121.223 0.052 0.000 2.046 17 L HA -0.228 4.117 4.340 0.008 0.000 0.208 17 L C 2.593 179.580 176.870 0.195 0.000 1.077 17 L CA 2.012 56.915 54.840 0.104 0.000 0.747 17 L CB -0.592 41.582 42.059 0.192 0.000 0.896 17 L HN 0.340 nan 8.230 nan 0.000 0.432 18 K N 0.415 120.907 120.400 0.155 0.000 2.026 18 K HA -0.208 4.117 4.320 0.008 0.000 0.208 18 K C 2.124 178.791 176.600 0.111 0.000 1.048 18 K CA 1.476 57.853 56.287 0.149 0.000 0.929 18 K CB -0.122 32.426 32.500 0.081 0.000 0.713 18 K HN 0.257 nan 8.250 nan 0.000 0.439 19 A N 1.197 124.051 122.820 0.056 0.000 1.933 19 A HA -0.115 4.210 4.320 0.008 0.000 0.218 19 A C 2.117 179.700 177.584 -0.001 0.000 1.175 19 A CA 1.322 53.373 52.037 0.024 0.000 0.628 19 A CB -0.544 18.460 19.000 0.007 0.000 0.814 19 A HN 0.337 nan 8.150 nan 0.000 0.444 20 L N -2.318 118.880 121.223 -0.041 0.000 2.056 20 L HA -0.113 4.232 4.340 0.008 0.000 0.207 20 L C 2.422 179.188 176.870 -0.174 0.000 1.078 20 L CA 1.134 55.886 54.840 -0.147 0.000 0.749 20 L CB -0.521 41.377 42.059 -0.268 0.000 0.901 20 L HN 0.352 nan 8.230 nan 0.000 0.433 21 F N 0.186 120.127 119.950 -0.016 0.000 2.234 21 F HA -0.178 4.350 4.527 0.002 0.000 0.299 21 F C 2.692 178.474 175.800 -0.029 0.000 1.087 21 F CA 1.196 59.184 58.000 -0.021 0.000 1.340 21 F CB -0.403 38.588 39.000 -0.015 0.000 1.031 21 F HN 0.091 nan 8.300 nan 0.000 0.500 22 Q N -0.597 119.286 119.800 0.137 0.000 2.245 22 Q HA -0.043 4.302 4.340 0.008 0.000 0.201 22 Q C 2.451 178.455 176.000 0.008 0.000 0.955 22 Q CA 0.997 56.838 55.803 0.063 0.000 0.870 22 Q CB -0.281 28.486 28.738 0.048 0.000 0.945 22 Q HN 0.409 nan 8.270 nan 0.000 0.461 23 A N 1.097 123.907 122.820 -0.016 0.000 1.897 23 A HA -0.114 4.211 4.320 0.008 0.000 0.215 23 A C -0.013 177.508 177.584 -0.105 0.000 1.181 23 A CA 0.712 52.713 52.037 -0.059 0.000 0.620 23 A CB 0.093 19.058 19.000 -0.058 0.000 0.821 23 A HN 0.388 nan 8.150 nan 0.000 0.443 24 E N -1.441 118.708 120.200 -0.085 0.000 7.466 24 E HA -0.035 4.320 4.350 0.008 0.000 0.222 24 E C -0.829 175.696 176.600 -0.125 0.000 0.883 24 E CA 0.324 56.669 56.400 -0.092 0.000 1.631 24 E CB -1.579 28.049 29.700 -0.119 0.000 0.901 24 E HN 0.956 nan 8.360 nan 0.000 0.264 25 V N -0.073 119.772 119.914 -0.115 0.000 2.960 25 V HA 0.624 4.749 4.120 0.008 0.000 0.315 25 V C 0.495 176.549 176.094 -0.066 0.000 1.087 25 V CA -1.129 61.112 62.300 -0.098 0.000 0.982 25 V CB 2.008 33.755 31.823 -0.126 0.000 1.039 25 V HN 0.580 nan 8.190 nan 0.000 0.437 26 R N 1.907 122.386 120.500 -0.035 0.000 3.192 26 R HA 0.596 4.941 4.340 0.008 0.000 0.264 26 R C 0.546 176.840 176.300 -0.011 0.000 1.464 26 R CA 0.614 56.707 56.100 -0.012 0.000 1.309 26 R CB -0.043 30.260 30.300 0.005 0.000 1.283 26 R HN 1.441 nan 8.270 nan 0.000 0.584 27 G N 0.483 109.263 108.800 -0.034 0.000 2.528 27 G HA2 0.158 4.123 3.960 0.008 0.000 0.681 27 G HA3 0.158 4.123 3.960 0.008 0.000 0.681 27 G C -1.565 173.301 174.900 -0.057 0.000 1.340 27 G CA -1.015 44.069 45.100 -0.027 0.000 0.855 27 G HN 0.178 nan 8.290 nan 0.000 0.649 28 L N -1.703 119.487 121.223 -0.055 0.000 2.622 28 L HA 1.030 5.375 4.340 0.008 0.000 0.258 28 L C 0.032 176.890 176.870 -0.021 0.000 0.996 28 L CA -0.238 54.565 54.840 -0.062 0.000 0.858 28 L CB 1.794 43.770 42.059 -0.139 0.000 1.449 28 L HN 1.631 nan 8.230 nan 0.000 0.411 29 T N -0.024 114.524 114.554 -0.010 0.000 2.896 29 T HA 0.928 5.283 4.350 0.008 0.000 0.297 29 T C -0.866 173.840 174.700 0.011 0.000 1.108 29 T CA -0.532 61.574 62.100 0.010 0.000 1.004 29 T CB 1.852 70.730 68.868 0.016 0.000 1.159 29 T HN 1.567 nan 8.240 nan 0.000 0.499 30 L N -1.479 119.757 121.223 0.021 0.000 2.568 30 L HA 1.003 5.348 4.340 0.008 0.000 0.257 30 L C -0.734 176.152 176.870 0.026 0.000 1.024 30 L CA -0.849 54.005 54.840 0.023 0.000 0.854 30 L CB 1.669 43.742 42.059 0.023 0.000 1.460 30 L HN 1.202 nan 8.230 nan 0.000 0.409 31 S N -1.024 114.692 115.700 0.027 0.000 2.587 31 S HA 0.717 5.192 4.470 0.008 0.000 0.269 31 S C -1.117 173.499 174.600 0.027 0.000 1.154 31 S CA -1.219 56.996 58.200 0.025 0.000 0.824 31 S CB 1.459 64.672 63.200 0.022 0.000 1.118 31 S HN 0.842 nan 8.310 nan 0.000 0.462 32 R N 0.540 121.054 120.500 0.024 0.000 2.390 32 R HA 0.704 5.049 4.340 0.008 0.000 0.291 32 R C 0.065 176.379 176.300 0.024 0.000 1.070 32 R CA -0.406 55.709 56.100 0.025 0.000 1.014 32 R CB 1.216 31.529 30.300 0.021 0.000 1.007 32 R HN 0.724 nan 8.270 nan 0.000 0.466 33 V N -1.028 118.903 119.914 0.030 0.000 3.156 33 V HA 0.478 4.603 4.120 0.008 0.000 0.310 33 V C -1.118 174.996 176.094 0.032 0.000 1.234 33 V CA -1.217 61.101 62.300 0.030 0.000 1.065 33 V CB 2.399 34.245 31.823 0.039 0.000 1.088 33 V HN 0.494 nan 8.190 nan 0.000 0.451 34 Q N 0.864 120.681 119.800 0.029 0.000 2.316 34 Q HA 0.652 4.997 4.340 0.008 0.000 0.264 34 Q C -0.032 176.004 176.000 0.059 0.000 0.987 34 Q CA 0.095 55.914 55.803 0.026 0.000 0.852 34 Q CB 1.901 30.632 28.738 -0.011 0.000 1.287 34 Q HN 1.202 nan 8.270 nan 0.000 0.448 35 G N 0.681 109.538 108.800 0.096 0.000 2.461 35 G HA2 0.546 4.511 3.960 0.008 0.000 0.329 35 G HA3 0.546 4.511 3.960 0.008 0.000 0.329 35 G C -1.168 173.866 174.900 0.223 0.000 1.170 35 G CA -0.122 45.068 45.100 0.149 0.000 0.935 35 G HN 0.641 nan 8.290 nan 0.000 0.492 36 H N -1.394 117.743 119.070 0.111 0.000 3.008 36 H HA 0.489 5.050 4.556 0.008 0.000 0.354 36 H C 0.636 176.022 175.328 0.097 0.000 1.252 36 H CA -0.371 55.748 56.048 0.118 0.000 1.117 36 H CB 1.882 31.685 29.762 0.068 0.000 1.857 36 H HN 1.283 nan 8.280 nan 0.000 0.547 54 E N 0.948 121.053 120.200 -0.158 0.000 2.176 54 E HA 0.740 5.095 4.350 0.008 0.000 0.267 54 E C -1.728 174.626 176.600 -0.410 0.000 0.893 54 E CA -0.193 56.065 56.400 -0.238 0.000 0.761 54 E CB 1.185 30.788 29.700 -0.161 0.000 1.133 54 E HN 0.521 nan 8.360 nan 0.000 0.409 55 L N 3.936 124.914 121.223 -0.408 0.000 2.334 55 L HA 0.527 4.872 4.340 0.008 0.000 0.275 55 L C -0.137 176.479 176.870 -0.423 0.000 1.036 55 L CA -0.900 53.732 54.840 -0.346 0.000 0.807 55 L CB 1.264 43.194 42.059 -0.215 0.000 1.231 55 L HN 0.468 nan 8.230 nan 0.000 0.438 56 H N 1.516 120.579 119.070 -0.012 0.000 2.547 56 H HA 0.278 4.839 4.556 0.008 0.000 0.342 56 H C -0.794 174.541 175.328 0.011 0.000 1.048 56 H CA -0.685 55.367 56.048 0.007 0.000 1.204 56 H CB 1.862 31.639 29.762 0.025 0.000 1.493 56 H HN 0.580 nan 8.280 nan 0.000 0.511 57 E N 2.754 123.015 120.200 0.102 0.000 2.452 57 E HA 0.042 4.397 4.350 0.008 0.000 0.261 57 E C -0.048 176.596 176.600 0.074 0.000 0.987 57 E CA 0.326 56.766 56.400 0.066 0.000 0.926 57 E CB 0.643 30.371 29.700 0.046 0.000 0.934 57 E HN 0.308 nan 8.360 nan 0.000 0.452 58 K N 1.062 121.498 120.400 0.060 0.000 2.495 58 K HA 0.517 4.842 4.320 0.008 0.000 0.268 58 K C -1.172 175.454 176.600 0.044 0.000 1.008 58 K CA -0.924 55.395 56.287 0.054 0.000 0.882 58 K CB 2.026 34.564 32.500 0.063 0.000 1.443 58 K HN 0.200 nan 8.250 nan 0.000 0.447 59 V N 1.379 121.317 119.914 0.040 0.000 2.448 59 V HA 0.450 4.575 4.120 0.008 0.000 0.295 59 V C -0.097 176.021 176.094 0.040 0.000 1.025 59 V CA -0.910 61.412 62.300 0.036 0.000 0.859 59 V CB 1.799 33.641 31.823 0.031 0.000 0.988 59 V HN 0.575 nan 8.190 nan 0.000 0.431 60 R N 4.325 124.850 120.500 0.042 0.000 2.294 60 R HA 0.708 5.053 4.340 0.008 0.000 0.319 60 R C -1.694 174.629 176.300 0.038 0.000 0.984 60 R CA -0.535 55.594 56.100 0.050 0.000 0.861 60 R CB 0.944 31.276 30.300 0.054 0.000 1.104 60 R HN 0.605 nan 8.270 nan 0.000 0.451 61 L N 2.874 124.118 121.223 0.035 0.000 2.346 61 L HA 0.472 4.817 4.340 0.008 0.000 0.274 61 L C -0.439 176.446 176.870 0.024 0.000 1.007 61 L CA -0.439 54.412 54.840 0.018 0.000 0.818 61 L CB 2.010 44.069 42.059 -0.000 0.000 1.284 61 L HN 0.640 nan 8.230 nan 0.000 0.424 62 E N 2.485 122.693 120.200 0.013 0.000 2.191 62 E HA 0.685 5.040 4.350 0.008 0.000 0.263 62 E C -1.597 175.003 176.600 -0.001 0.000 0.881 62 E CA -0.454 55.956 56.400 0.018 0.000 0.757 62 E CB 1.305 31.017 29.700 0.020 0.000 1.147 62 E HN 0.430 nan 8.360 nan 0.000 0.414 63 I N 2.907 123.477 120.570 -0.000 0.000 2.499 63 I HA 0.405 4.580 4.170 0.008 0.000 0.288 63 I C 0.301 176.417 176.117 -0.002 0.000 1.048 63 I CA -0.653 60.636 61.300 -0.018 0.000 1.062 63 I CB 2.282 40.260 38.000 -0.036 0.000 1.238 63 I HN 0.518 nan 8.210 nan 0.000 0.426 64 G N 5.228 114.026 108.800 -0.003 0.000 2.353 64 G HA2 0.629 4.594 3.960 0.008 0.000 0.284 64 G HA3 0.629 4.594 3.960 0.008 0.000 0.284 64 G C -0.819 174.089 174.900 0.013 0.000 1.172 64 G CA -0.313 44.792 45.100 0.009 0.000 0.854 64 G HN 0.386 nan 8.290 nan 0.000 0.485 65 V N 1.386 121.317 119.914 0.027 0.000 2.808 65 V HA 0.418 4.543 4.120 0.008 0.000 0.308 65 V C 0.097 176.229 176.094 0.062 0.000 1.099 65 V CA -0.924 61.408 62.300 0.054 0.000 0.920 65 V CB 2.012 33.872 31.823 0.061 0.000 1.014 65 V HN 0.757 nan 8.190 nan 0.000 0.425 66 S N 1.992 117.751 115.700 0.099 0.000 2.586 66 S HA 0.263 4.738 4.470 0.008 0.000 0.274 66 S C 0.962 175.575 174.600 0.021 0.000 1.281 66 S CA -0.478 57.758 58.200 0.060 0.000 1.035 66 S CB 1.432 64.673 63.200 0.070 0.000 0.962 66 S HN 0.894 nan 8.310 nan 0.000 0.512 67 E N 2.765 122.946 120.200 -0.032 0.000 2.196 67 E HA -0.220 4.136 4.350 0.008 0.000 0.222 67 E C -0.885 175.623 176.600 -0.153 0.000 1.072 67 E CA 2.226 58.583 56.400 -0.072 0.000 0.902 67 E CB -1.670 27.988 29.700 -0.070 0.000 0.780 67 E HN 0.504 nan 8.360 nan 0.000 0.467 68 P HA -0.136 nan 4.420 nan 0.000 0.218 68 P C 0.608 177.518 177.300 -0.651 0.000 1.148 68 P CA 1.210 63.970 63.100 -0.567 0.000 0.822 68 P CB 0.000 31.170 31.700 -0.884 0.000 0.784 69 F N -2.789 117.155 119.950 -0.009 0.000 2.653 69 F HA 0.086 4.620 4.527 0.011 0.000 0.304 69 F C 1.847 177.640 175.800 -0.012 0.000 1.092 69 F CA -0.325 57.669 58.000 -0.011 0.000 1.279 69 F CB -0.209 38.784 39.000 -0.011 0.000 1.044 69 F HN -0.320 nan 8.300 nan 0.000 0.564 70 V N 0.471 120.434 119.914 0.082 0.000 2.270 70 V HA -0.282 3.843 4.120 0.008 0.000 0.245 70 V C 2.692 178.813 176.094 0.046 0.000 1.043 70 V CA 1.769 64.103 62.300 0.058 0.000 1.014 70 V CB -0.392 31.444 31.823 0.022 0.000 0.645 70 V HN 0.278 nan 8.190 nan 0.000 0.447 71 K N 0.495 120.912 120.400 0.028 0.000 2.032 71 K HA -0.161 4.164 4.320 0.008 0.000 0.209 71 K C 0.004 176.626 176.600 0.037 0.000 1.048 71 K CA 2.140 58.440 56.287 0.022 0.000 0.927 71 K CB -1.333 31.170 32.500 0.006 0.000 0.712 71 K HN 0.427 nan 8.250 nan 0.000 0.441 72 P HA -0.045 nan 4.420 nan 0.000 0.221 72 P C 1.058 178.390 177.300 0.053 0.000 1.150 72 P CA 1.240 64.382 63.100 0.071 0.000 0.800 72 P CB -0.102 31.671 31.700 0.121 0.000 0.787 73 T N 0.115 114.707 114.554 0.063 0.000 2.812 73 T HA -0.049 4.306 4.350 0.008 0.000 0.264 73 T C 2.005 176.711 174.700 0.011 0.000 1.042 73 T CA 0.993 63.111 62.100 0.030 0.000 1.140 73 T CB -0.863 68.026 68.868 0.035 0.000 0.870 73 T HN -0.123 nan 8.240 nan 0.000 0.445 74 V N 1.723 121.645 119.914 0.014 0.000 2.343 74 V HA -0.171 3.954 4.120 0.008 0.000 0.247 74 V C 2.491 178.582 176.094 -0.006 0.000 1.051 74 V CA 1.653 63.952 62.300 -0.002 0.000 1.036 74 V CB -0.555 31.266 31.823 -0.004 0.000 0.654 74 V HN 0.562 nan 8.190 nan 0.000 0.451 75 E N 0.190 120.391 120.200 0.002 0.000 2.110 75 E HA -0.190 4.165 4.350 0.008 0.000 0.193 75 E C 2.326 178.925 176.600 -0.002 0.000 0.988 75 E CA 1.242 57.641 56.400 -0.000 0.000 0.804 75 E CB -0.303 29.401 29.700 0.007 0.000 0.745 75 E HN 0.617 nan 8.360 nan 0.000 0.458 76 A N 1.258 124.079 122.820 0.000 0.000 1.902 76 A HA -0.168 4.157 4.320 0.008 0.000 0.217 76 A C 2.168 179.747 177.584 -0.008 0.000 1.181 76 A CA 1.071 53.107 52.037 -0.003 0.000 0.623 76 A CB -0.526 18.471 19.000 -0.005 0.000 0.818 76 A HN 0.123 nan 8.150 nan 0.000 0.443 77 I N -0.398 120.164 120.570 -0.013 0.000 2.202 77 I HA -0.241 3.934 4.170 0.008 0.000 0.242 77 I C 2.387 178.493 176.117 -0.018 0.000 1.091 77 I CA 0.990 62.279 61.300 -0.018 0.000 1.368 77 I CB -0.367 37.619 38.000 -0.023 0.000 1.058 77 I HN 0.282 nan 8.210 nan 0.000 0.410 78 L N 0.696 121.906 121.223 -0.021 0.000 2.012 78 L HA -0.273 4.072 4.340 0.008 0.000 0.210 78 L C 2.655 179.515 176.870 -0.017 0.000 1.073 78 L CA 1.679 56.505 54.840 -0.024 0.000 0.748 78 L CB -0.626 41.418 42.059 -0.025 0.000 0.891 78 L HN 0.232 nan 8.230 nan 0.000 0.431 79 K N 0.113 120.506 120.400 -0.011 0.000 2.097 79 K HA -0.172 4.153 4.320 0.008 0.000 0.206 79 K C 2.038 178.635 176.600 -0.005 0.000 1.049 79 K CA 1.301 57.583 56.287 -0.007 0.000 0.933 79 K CB -0.035 32.463 32.500 -0.003 0.000 0.717 79 K HN 0.295 nan 8.250 nan 0.000 0.442 80 A N 0.367 123.184 122.820 -0.004 0.000 1.970 80 A HA 0.088 4.413 4.320 0.008 0.000 0.216 80 A C 2.086 179.668 177.584 -0.002 0.000 1.170 80 A CA 1.328 53.365 52.037 -0.001 0.000 0.645 80 A CB -0.304 18.698 19.000 0.003 0.000 0.816 80 A HN 0.416 nan 8.150 nan 0.000 0.447 81 A N -0.973 121.842 122.820 -0.008 0.000 2.195 81 A HA 0.243 4.569 4.320 0.008 0.000 0.210 81 A C 1.343 178.919 177.584 -0.013 0.000 1.165 81 A CA -0.047 51.984 52.037 -0.010 0.000 0.806 81 A CB -0.174 18.817 19.000 -0.015 0.000 0.847 81 A HN 0.427 nan 8.150 nan 0.000 0.482 82 R N 0.597 121.088 120.500 -0.014 0.000 2.438 82 R HA 0.267 4.612 4.340 0.008 0.000 0.287 82 R C 0.985 177.277 176.300 -0.013 0.000 1.077 82 R CA 0.930 57.020 56.100 -0.016 0.000 1.034 82 R CB 0.538 30.827 30.300 -0.018 0.000 0.993 82 R HN 0.315 nan 8.270 nan 0.000 0.459 83 T N -0.247 114.298 114.554 -0.014 0.000 2.954 83 T HA 0.226 4.581 4.350 0.008 0.000 0.252 83 T C 1.188 175.880 174.700 -0.013 0.000 0.983 83 T CA 0.440 62.532 62.100 -0.012 0.000 0.941 83 T CB 0.631 69.492 68.868 -0.012 0.000 1.141 83 T HN 0.763 nan 8.240 nan 0.000 0.500 84 G N 1.210 110.001 108.800 -0.016 0.000 2.175 84 G HA2 -0.181 3.784 3.960 0.008 0.000 0.244 84 G HA3 -0.181 3.784 3.960 0.008 0.000 0.244 84 G C -0.256 174.633 174.900 -0.018 0.000 0.982 84 G CA 0.089 45.180 45.100 -0.016 0.000 0.641 84 G HN 0.678 nan 8.290 nan 0.000 0.527 85 E N -0.198 119.990 120.200 -0.020 0.000 2.212 85 E HA 0.562 4.917 4.350 0.008 0.000 0.270 85 E C 0.334 176.917 176.600 -0.028 0.000 0.956 85 E CA -1.012 55.375 56.400 -0.022 0.000 0.825 85 E CB 2.473 32.160 29.700 -0.022 0.000 1.167 85 E HN 0.074 nan 8.360 nan 0.000 0.400 86 V N 1.678 121.574 119.914 -0.030 0.000 2.694 86 V HA 0.183 4.308 4.120 0.008 0.000 0.306 86 V C 1.272 177.338 176.094 -0.047 0.000 1.054 86 V CA 1.864 64.143 62.300 -0.036 0.000 1.161 86 V CB 0.522 32.325 31.823 -0.035 0.000 0.916 86 V HN 1.086 nan 8.190 nan 0.000 0.490 87 G N 3.568 112.341 108.800 -0.045 0.000 2.168 87 G HA2 -0.175 3.790 3.960 0.008 0.000 0.197 87 G HA3 -0.175 3.790 3.960 0.008 0.000 0.197 87 G C 0.390 175.269 174.900 -0.035 0.000 0.997 87 G CA 0.191 45.259 45.100 -0.052 0.000 0.658 87 G HN 0.691 nan 8.290 nan 0.000 0.513 88 D N 0.710 121.091 120.400 -0.032 0.000 2.264 88 D HA 0.387 5.033 4.640 0.008 0.000 0.208 88 D C 1.780 178.063 176.300 -0.029 0.000 0.966 88 D CA 2.509 56.492 54.000 -0.028 0.000 0.864 88 D CB 0.038 40.819 40.800 -0.031 0.000 0.933 88 D HN 1.652 nan 8.370 nan 0.000 0.499 89 G N -0.563 108.218 108.800 -0.033 0.000 2.483 89 G HA2 -0.106 3.859 3.960 0.008 0.000 0.521 89 G HA3 -0.106 3.859 3.960 0.008 0.000 0.521 89 G C -0.881 173.965 174.900 -0.090 0.000 1.278 89 G CA -0.724 44.353 45.100 -0.039 0.000 0.965 89 G HN 0.151 nan 8.290 nan 0.000 0.504 90 K N -1.144 119.170 120.400 -0.144 0.000 2.509 90 K HA 0.730 5.056 4.320 0.008 0.000 0.266 90 K C -1.002 175.371 176.600 -0.380 0.000 0.987 90 K CA -0.878 55.220 56.287 -0.315 0.000 0.868 90 K CB 2.415 34.599 32.500 -0.526 0.000 1.421 90 K HN 0.497 nan 8.250 nan 0.000 0.444 91 I N 2.049 122.340 120.570 -0.466 0.000 2.466 91 I HA 0.372 4.547 4.170 0.008 0.000 0.289 91 I C -1.203 174.652 176.117 -0.437 0.000 1.026 91 I CA -0.670 60.434 61.300 -0.327 0.000 1.078 91 I CB 1.111 39.022 38.000 -0.149 0.000 1.249 91 I HN 0.366 nan 8.210 nan 0.000 0.429 92 F N 5.307 125.257 119.950 0.001 0.000 2.443 92 F HA 0.544 5.076 4.527 0.007 0.000 0.335 92 F C 0.045 175.845 175.800 0.000 0.000 1.104 92 F CA -1.010 56.990 58.000 0.001 0.000 1.013 92 F CB 1.807 40.808 39.000 0.002 0.000 1.136 92 F HN -0.009 nan 8.300 nan 0.000 0.470 93 V N 5.184 125.201 119.914 0.172 0.000 2.357 93 V HA 0.411 4.536 4.120 0.008 0.000 0.284 93 V C -0.231 175.919 176.094 0.093 0.000 1.018 93 V CA -0.653 61.707 62.300 0.099 0.000 0.841 93 V CB 1.236 33.092 31.823 0.054 0.000 0.991 93 V HN 0.548 nan 8.190 nan 0.000 0.437 94 L N 7.458 128.724 121.223 0.072 0.000 2.325 94 L HA 0.627 4.972 4.340 0.008 0.000 0.278 94 L C -2.259 174.628 176.870 0.027 0.000 1.023 94 L CA -1.919 52.948 54.840 0.045 0.000 0.811 94 L CB 2.334 44.411 42.059 0.029 0.000 1.249 94 L HN 0.378 nan 8.230 nan 0.000 0.431 95 P HA 0.207 nan 4.420 nan 0.000 0.277 95 P C -1.047 176.257 177.300 0.007 0.000 1.240 95 P CA -0.313 62.793 63.100 0.010 0.000 0.798 95 P CB 1.866 33.570 31.700 0.007 0.000 0.979 96 V N 2.913 122.829 119.914 0.003 0.000 2.531 96 V HA 0.131 4.256 4.120 0.008 0.000 0.301 96 V C 1.334 177.425 176.094 -0.005 0.000 1.034 96 V CA -0.376 61.925 62.300 0.002 0.000 0.865 96 V CB 1.752 33.576 31.823 0.001 0.000 0.995 96 V HN 0.522 nan 8.190 nan 0.000 0.424 97 E N 2.735 122.936 120.200 0.001 0.000 2.046 97 E HA 0.016 4.371 4.350 0.008 0.000 0.190 97 E C 0.126 176.713 176.600 -0.022 0.000 0.982 97 E CA 1.084 57.483 56.400 -0.002 0.000 0.800 97 E CB 0.285 29.994 29.700 0.014 0.000 0.756 97 E HN 0.619 nan 8.360 nan 0.000 0.449 98 K N -0.525 119.862 120.400 -0.022 0.000 2.551 98 K HA 0.483 4.808 4.320 0.008 0.000 0.269 98 K C -1.419 175.118 176.600 -0.104 0.000 0.949 98 K CA -0.502 55.724 56.287 -0.103 0.000 0.849 98 K CB 3.267 35.710 32.500 -0.094 0.000 1.411 98 K HN -0.118 nan 8.250 nan 0.000 0.432 99 V N 2.746 122.519 119.914 -0.236 0.000 2.709 99 V HA 0.575 4.700 4.120 0.008 0.000 0.308 99 V C -2.015 173.891 176.094 -0.314 0.000 1.062 99 V CA -0.452 61.764 62.300 -0.140 0.000 0.901 99 V CB 1.188 32.974 31.823 -0.063 0.000 1.003 99 V HN 0.672 nan 8.190 nan 0.000 0.425 100 Y N 4.941 125.245 120.300 0.008 0.000 2.393 100 Y HA 0.655 5.208 4.550 0.005 0.000 0.341 100 Y C 0.522 176.427 175.900 0.009 0.000 0.988 100 Y CA -0.771 57.333 58.100 0.008 0.000 1.078 100 Y CB 1.958 40.422 38.460 0.006 0.000 1.203 100 Y HN 0.465 nan 8.280 nan 0.000 0.453 101 R N 3.376 123.966 120.500 0.149 0.000 2.221 101 R HA 0.353 4.698 4.340 0.008 0.000 0.327 101 R C 0.597 176.956 176.300 0.099 0.000 1.033 101 R CA -0.231 55.926 56.100 0.095 0.000 0.887 101 R CB 0.884 31.219 30.300 0.059 0.000 1.057 101 R HN 0.833 nan 8.270 nan 0.000 0.455 102 I N 1.972 122.587 120.570 0.075 0.000 2.394 102 I HA -0.250 3.925 4.170 0.008 0.000 0.251 102 I C 2.634 178.775 176.117 0.040 0.000 1.136 102 I CA 1.096 62.428 61.300 0.053 0.000 1.425 102 I CB -0.198 37.823 38.000 0.035 0.000 1.079 102 I HN 0.604 nan 8.210 nan 0.000 0.425 103 R N 0.764 121.288 120.500 0.039 0.000 2.105 103 R HA -0.189 4.156 4.340 0.008 0.000 0.239 103 R C 2.171 178.489 176.300 0.031 0.000 1.135 103 R CA 2.188 58.307 56.100 0.031 0.000 0.967 103 R CB -0.106 30.211 30.300 0.029 0.000 0.861 103 R HN 0.485 nan 8.270 nan 0.000 0.442 104 T N -5.275 109.303 114.554 0.040 0.000 2.985 104 T HA 0.253 4.608 4.350 0.008 0.000 0.254 104 T C 1.244 175.975 174.700 0.052 0.000 1.021 104 T CA 0.489 62.613 62.100 0.040 0.000 0.957 104 T CB 1.056 69.947 68.868 0.038 0.000 1.047 104 T HN 0.377 nan 8.240 nan 0.000 0.511 105 G N 1.408 110.250 108.800 0.070 0.000 2.179 105 G HA2 -0.283 3.682 3.960 0.008 0.000 0.260 105 G HA3 -0.283 3.682 3.960 0.008 0.000 0.260 105 G C -0.123 174.880 174.900 0.172 0.000 0.977 105 G CA 0.338 45.494 45.100 0.094 0.000 0.641 105 G HN 0.861 nan 8.290 nan 0.000 0.533 106 E N 0.817 121.096 120.200 0.133 0.000 2.354 106 E HA 0.447 4.802 4.350 0.008 0.000 0.269 106 E C 0.302 176.948 176.600 0.077 0.000 1.036 106 E CA -0.453 56.014 56.400 0.113 0.000 0.876 106 E CB 0.395 30.125 29.700 0.049 0.000 1.009 106 E HN 0.409 nan 8.360 nan 0.000 0.416 107 E N 3.454 123.632 120.200 -0.036 0.000 2.283 107 E HA 0.162 4.517 4.350 0.008 0.000 0.278 107 E C -1.026 175.446 176.600 -0.213 0.000 1.027 107 E CA -0.232 55.940 56.400 -0.380 0.000 0.843 107 E CB 0.622 30.030 29.700 -0.487 0.000 1.062 107 E HN 0.571 nan 8.360 nan 0.000 0.401 108 D N 0.000 120.264 120.400 -0.226 0.000 6.856 108 D HA 0.000 4.645 4.640 0.008 0.000 0.175 108 D CA 0.000 53.925 54.000 -0.124 0.000 0.868 108 D CB 0.000 40.749 40.800 -0.084 0.000 0.688 108 D HN 0.000 nan 8.370 nan 0.000 0.683