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 1ert_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DCQDVASECE VKCMPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 0.000 176.233 176.300 -0.111 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 2 V N 2.601 122.401 119.914 -0.191 0.000 2.406 2 V HA 0.404 4.525 4.120 0.003 0.000 0.272 2 V C -0.512 175.564 176.094 -0.029 0.000 1.043 2 V CA -0.555 61.664 62.300 -0.136 0.000 0.915 2 V CB 1.029 32.615 31.823 -0.396 0.000 0.988 2 V HN 0.602 nan 8.190 nan 0.000 0.466 3 K N 4.043 124.459 120.400 0.027 0.000 2.284 3 K HA 0.320 4.642 4.320 0.003 0.000 0.287 3 K C -0.134 176.488 176.600 0.037 0.000 1.081 3 K CA -0.409 55.893 56.287 0.025 0.000 0.910 3 K CB 0.778 33.289 32.500 0.018 0.000 1.088 3 K HN 0.561 nan 8.250 nan 0.000 0.478 4 Q N 3.751 123.571 119.800 0.033 0.000 2.281 4 Q HA 0.086 4.427 4.340 0.003 0.000 0.267 4 Q C -0.621 175.393 176.000 0.024 0.000 1.053 4 Q CA 0.099 55.920 55.803 0.032 0.000 0.905 4 Q CB 0.382 29.141 28.738 0.034 0.000 1.195 4 Q HN 0.433 nan 8.270 nan 0.000 0.398 5 I N 4.592 125.173 120.570 0.018 0.000 2.325 5 I HA 0.146 4.317 4.170 0.003 0.000 0.291 5 I C 0.275 176.397 176.117 0.009 0.000 1.019 5 I CA -0.022 61.296 61.300 0.030 0.000 1.302 5 I CB 1.373 39.414 38.000 0.068 0.000 1.401 5 I HN 0.730 nan 8.210 nan 0.000 0.485 6 E N 4.251 124.461 120.200 0.016 0.000 2.651 6 E HA 0.186 4.537 4.350 0.003 0.000 0.208 6 E C -0.284 176.322 176.600 0.010 0.000 0.997 6 E CA -0.043 56.362 56.400 0.008 0.000 1.020 6 E CB 0.672 30.378 29.700 0.010 0.000 1.052 6 E HN 0.685 nan 8.360 nan 0.000 0.465 7 S N -1.637 114.074 115.700 0.018 0.000 2.595 7 S HA 0.287 4.759 4.470 0.003 0.000 0.270 7 S C 0.513 175.137 174.600 0.040 0.000 1.145 7 S CA -0.852 57.360 58.200 0.019 0.000 0.825 7 S CB 2.175 65.388 63.200 0.023 0.000 1.107 7 S HN -0.040 nan 8.310 nan 0.000 0.461 8 K N 0.418 120.838 120.400 0.033 0.000 2.057 8 K HA -0.083 4.239 4.320 0.003 0.000 0.207 8 K C 1.706 178.367 176.600 0.101 0.000 1.049 8 K CA 2.158 58.484 56.287 0.064 0.000 0.931 8 K CB -0.803 31.718 32.500 0.035 0.000 0.714 8 K HN 0.700 nan 8.250 nan 0.000 0.440 9 T N 0.644 115.234 114.554 0.060 0.000 2.684 9 T HA -0.143 4.208 4.350 0.003 0.000 0.267 9 T C 1.826 176.554 174.700 0.046 0.000 1.036 9 T CA 1.444 63.571 62.100 0.045 0.000 1.148 9 T CB -0.288 68.595 68.868 0.026 0.000 0.863 9 T HN 0.424 nan 8.240 nan 0.000 0.436 10 A N 0.517 123.369 122.820 0.054 0.000 1.969 10 A HA 0.039 4.360 4.320 0.003 0.000 0.218 10 A C 1.969 179.597 177.584 0.072 0.000 1.169 10 A CA 0.996 53.060 52.037 0.046 0.000 0.635 10 A CB -0.820 18.205 19.000 0.043 0.000 0.810 10 A HN 0.466 nan 8.150 nan 0.000 0.445 11 F N 0.822 120.734 119.950 -0.063 0.000 2.113 11 F HA -0.176 4.353 4.527 0.003 0.000 0.297 11 F C 2.530 178.259 175.800 -0.118 0.000 1.103 11 F CA 2.140 60.081 58.000 -0.098 0.000 1.248 11 F CB -0.480 38.467 39.000 -0.088 0.000 0.999 11 F HN 0.318 nan 8.300 nan 0.000 0.475 12 Q N -0.129 119.672 119.800 0.002 0.000 2.061 12 Q HA -0.209 4.132 4.340 0.003 0.000 0.204 12 Q C 2.128 178.048 176.000 -0.135 0.000 0.984 12 Q CA 1.735 57.478 55.803 -0.100 0.000 0.846 12 Q CB -0.392 28.344 28.738 -0.004 0.000 0.902 12 Q HN 0.454 nan 8.270 nan 0.000 0.421 13 E N 0.547 120.700 120.200 -0.078 0.000 2.077 13 E HA -0.173 4.179 4.350 0.003 0.000 0.193 13 E C 1.992 178.526 176.600 -0.110 0.000 0.989 13 E CA 1.175 57.531 56.400 -0.074 0.000 0.800 13 E CB -0.152 29.524 29.700 -0.039 0.000 0.746 13 E HN 0.358 nan 8.360 nan 0.000 0.452 14 A N 1.108 123.841 122.820 -0.145 0.000 1.930 14 A HA -0.101 4.221 4.320 0.003 0.000 0.217 14 A C 2.310 179.751 177.584 -0.239 0.000 1.175 14 A CA 0.874 52.808 52.037 -0.171 0.000 0.627 14 A CB -0.552 18.341 19.000 -0.179 0.000 0.815 14 A HN 0.150 nan 8.150 nan 0.000 0.443 15 L N -0.638 120.370 121.223 -0.358 0.000 2.217 15 L HA -0.122 4.219 4.340 0.003 0.000 0.211 15 L C 2.360 179.107 176.870 -0.204 0.000 1.107 15 L CA 1.350 55.971 54.840 -0.365 0.000 0.783 15 L CB -0.388 41.334 42.059 -0.562 0.000 0.919 15 L HN 0.530 nan 8.230 nan 0.000 0.442 16 D N 0.648 120.952 120.400 -0.160 0.000 2.091 16 D HA -0.159 4.483 4.640 0.003 0.000 0.199 16 D C 2.028 178.281 176.300 -0.077 0.000 0.980 16 D CA 1.335 55.278 54.000 -0.096 0.000 0.831 16 D CB 0.407 41.162 40.800 -0.075 0.000 0.987 16 D HN 0.261 nan 8.370 nan 0.000 0.460 17 A N 0.644 123.417 122.820 -0.079 0.000 2.172 17 A HA 0.117 4.439 4.320 0.003 0.000 0.216 17 A C 2.200 179.749 177.584 -0.058 0.000 1.154 17 A CA 1.390 53.392 52.037 -0.059 0.000 0.701 17 A CB -0.415 18.553 19.000 -0.054 0.000 0.789 17 A HN 0.337 nan 8.150 nan 0.000 0.465 18 A N -1.182 121.592 122.820 -0.075 0.000 2.067 18 A HA 0.351 4.673 4.320 0.003 0.000 0.219 18 A C 2.115 179.673 177.584 -0.044 0.000 1.158 18 A CA 1.595 53.593 52.037 -0.065 0.000 0.661 18 A CB -1.026 17.923 19.000 -0.084 0.000 0.801 18 A HN 1.863 nan 8.150 nan 0.000 0.452 19 G N -0.486 108.290 108.800 -0.040 0.000 2.574 19 G HA2 -0.393 3.569 3.960 0.003 0.000 0.301 19 G HA3 -0.393 3.569 3.960 0.003 0.000 0.301 19 G C 0.758 175.647 174.900 -0.017 0.000 1.166 19 G CA 0.579 45.664 45.100 -0.025 0.000 0.971 19 G HN 0.374 nan 8.290 nan 0.000 0.542 20 D N 1.658 122.051 120.400 -0.012 0.000 2.350 20 D HA 0.107 4.748 4.640 0.003 0.000 0.213 20 D C 0.984 177.281 176.300 -0.005 0.000 1.031 20 D CA 0.427 54.425 54.000 -0.005 0.000 0.861 20 D CB 0.093 40.891 40.800 -0.002 0.000 0.926 20 D HN 0.408 nan 8.370 nan 0.000 0.520 21 K N 0.615 121.007 120.400 -0.014 0.000 2.154 21 K HA 0.201 4.522 4.320 0.003 0.000 0.264 21 K C -0.064 176.523 176.600 -0.022 0.000 1.008 21 K CA -0.799 55.477 56.287 -0.019 0.000 0.937 21 K CB 1.564 34.046 32.500 -0.029 0.000 1.002 21 K HN -0.100 nan 8.250 nan 0.000 0.469 22 L N 2.268 123.474 121.223 -0.028 0.000 2.453 22 L HA 0.089 4.431 4.340 0.003 0.000 0.272 22 L C -0.988 175.836 176.870 -0.077 0.000 1.182 22 L CA 0.254 55.083 54.840 -0.018 0.000 0.858 22 L CB 0.799 42.845 42.059 -0.023 0.000 1.120 22 L HN 0.284 nan 8.230 nan 0.000 0.474 23 V N 5.802 125.702 119.914 -0.023 0.000 2.448 23 V HA 0.451 4.572 4.120 0.003 0.000 0.295 23 V C -0.435 175.624 176.094 -0.059 0.000 1.025 23 V CA -0.748 61.503 62.300 -0.081 0.000 0.859 23 V CB 1.721 33.518 31.823 -0.043 0.000 0.988 23 V HN 0.529 nan 8.190 nan 0.000 0.431 24 V N 5.574 125.340 119.914 -0.246 0.000 2.370 24 V HA 0.487 4.609 4.120 0.003 0.000 0.283 24 V C -0.174 175.910 176.094 -0.017 0.000 1.023 24 V CA -0.567 61.558 62.300 -0.293 0.000 0.857 24 V CB 1.754 33.367 31.823 -0.351 0.000 0.985 24 V HN 0.617 nan 8.190 nan 0.000 0.443 25 V N 3.523 123.434 119.914 -0.004 0.000 2.417 25 V HA 0.412 4.534 4.120 0.003 0.000 0.291 25 V C -0.390 175.602 176.094 -0.169 0.000 1.024 25 V CA -0.546 61.733 62.300 -0.036 0.000 0.861 25 V CB 1.904 33.700 31.823 -0.044 0.000 0.985 25 V HN 0.911 nan 8.190 nan 0.000 0.436 26 D N 3.938 124.155 120.400 -0.304 0.000 2.359 26 D HA 0.335 4.976 4.640 0.003 0.000 0.230 26 D C -0.841 175.106 176.300 -0.589 0.000 1.118 26 D CA -0.333 53.310 54.000 -0.595 0.000 0.844 26 D CB 0.671 40.882 40.800 -0.982 0.000 1.059 26 D HN 0.255 nan 8.370 nan 0.000 0.493 27 F N 2.773 122.465 119.950 -0.430 0.000 2.404 27 F HA 0.288 4.816 4.527 0.002 0.000 0.358 27 F C 1.087 176.665 175.800 -0.369 0.000 1.120 27 F CA -0.202 57.604 58.000 -0.322 0.000 1.144 27 F CB 0.928 39.766 39.000 -0.271 0.000 1.133 27 F HN 0.229 nan 8.300 nan 0.000 0.495 28 S N 2.144 117.745 115.700 -0.165 0.000 2.704 28 S HA 0.979 5.450 4.470 0.003 0.000 0.296 28 S C -0.949 173.505 174.600 -0.244 0.000 1.138 28 S CA -0.938 57.116 58.200 -0.243 0.000 0.875 28 S CB 2.014 65.065 63.200 -0.248 0.000 1.151 28 S HN 0.779 nan 8.310 nan 0.000 0.500 29 A N 0.435 123.020 122.820 -0.392 0.000 2.449 29 A HA 0.683 5.004 4.320 0.003 0.000 0.302 29 A C 0.783 178.064 177.584 -0.505 0.000 1.048 29 A CA -0.226 51.495 52.037 -0.526 0.000 0.708 29 A CB 0.956 19.282 19.000 -1.123 0.000 1.274 29 A HN 1.291 nan 8.150 nan 0.000 0.410 30 T N -1.140 113.249 114.554 -0.276 0.000 2.867 30 T HA -0.140 4.211 4.350 0.003 0.000 0.268 30 T C 1.420 176.086 174.700 -0.057 0.000 1.057 30 T CA 1.769 63.802 62.100 -0.112 0.000 1.136 30 T CB -0.408 68.468 68.868 0.014 0.000 0.874 30 T HN 0.956 nan 8.240 nan 0.000 0.466 31 W N 0.566 121.861 121.300 -0.009 0.000 2.800 31 W HA 0.369 5.030 4.660 0.001 0.000 0.249 31 W C 0.541 177.056 176.519 -0.007 0.000 1.294 31 W CA -1.006 56.334 57.345 -0.007 0.000 1.402 31 W CB -1.080 28.375 29.460 -0.009 0.000 1.126 31 W HN 0.213 nan 8.180 nan 0.000 0.652 32 C N 3.699 122.754 119.300 -0.409 0.000 2.303 32 C HA 0.541 5.002 4.460 0.003 0.000 0.341 32 C C 2.226 177.132 174.990 -0.141 0.000 1.244 32 C CA 0.481 59.286 59.018 -0.355 0.000 1.765 32 C CB 0.025 27.258 27.740 -0.845 0.000 2.379 32 C HN 0.494 nan 8.230 nan 0.000 0.530 33 G N 6.887 115.678 108.800 -0.015 0.000 2.480 33 G HA2 -0.135 3.827 3.960 0.003 0.000 0.216 33 G HA3 -0.135 3.827 3.960 0.003 0.000 0.216 33 G C -0.159 174.732 174.900 -0.015 0.000 1.200 33 G CA 1.243 46.344 45.100 0.001 0.000 0.782 33 G HN 0.705 nan 8.290 nan 0.000 0.554 34 P HA -0.140 nan 4.420 nan 0.000 0.217 34 P C 1.759 179.050 177.300 -0.015 0.000 1.148 34 P CA 1.293 64.393 63.100 -0.000 0.000 0.834 34 P CB -0.341 31.364 31.700 0.008 0.000 0.783 35 C N -0.009 119.241 119.300 -0.084 0.000 2.446 35 C HA -0.053 4.408 4.460 0.003 0.000 0.277 35 C C 2.743 177.700 174.990 -0.055 0.000 1.275 35 C CA 0.891 59.844 59.018 -0.108 0.000 1.727 35 C CB -1.344 26.267 27.740 -0.214 0.000 2.010 35 C HN 0.305 nan 8.230 nan 0.000 0.486 36 K N -0.141 120.230 120.400 -0.048 0.000 2.103 36 K HA -0.085 4.237 4.320 0.003 0.000 0.204 36 K C 1.966 178.570 176.600 0.006 0.000 1.052 36 K CA 1.164 57.435 56.287 -0.025 0.000 0.945 36 K CB -0.241 32.245 32.500 -0.022 0.000 0.722 36 K HN 0.292 nan 8.250 nan 0.000 0.443 37 M N 0.855 120.467 119.600 0.020 0.000 2.080 37 M HA -0.110 4.371 4.480 0.003 0.000 0.260 37 M C 1.900 178.249 176.300 0.081 0.000 1.068 37 M CA 1.498 56.823 55.300 0.041 0.000 1.109 37 M CB -0.019 32.602 32.600 0.036 0.000 1.342 37 M HN 0.103 nan 8.290 nan 0.000 0.405 38 I N -0.971 119.668 120.570 0.116 0.000 3.578 38 I HA -0.140 4.032 4.170 0.003 0.000 0.295 38 I C 1.914 178.191 176.117 0.267 0.000 1.280 38 I CA 0.365 61.797 61.300 0.219 0.000 1.347 38 I CB -0.187 37.983 38.000 0.284 0.000 1.051 38 I HN 0.239 nan 8.210 nan 0.000 0.460 39 K N 1.370 121.858 120.400 0.147 0.000 2.032 39 K HA -0.148 4.174 4.320 0.003 0.000 0.209 39 K C -0.661 175.978 176.600 0.064 0.000 1.048 39 K CA 1.692 58.042 56.287 0.106 0.000 0.927 39 K CB -0.838 31.624 32.500 -0.064 0.000 0.712 39 K HN 0.257 nan 8.250 nan 0.000 0.441 40 P HA -0.173 nan 4.420 nan 0.000 0.215 40 P C 1.082 178.480 177.300 0.164 0.000 1.157 40 P CA 1.099 64.227 63.100 0.047 0.000 0.868 40 P CB -0.046 31.684 31.700 0.050 0.000 0.788 41 F N -0.988 119.030 119.950 0.113 0.000 2.171 41 F HA -0.148 4.381 4.527 0.004 0.000 0.300 41 F C 2.092 177.992 175.800 0.166 0.000 1.090 41 F CA 1.128 59.199 58.000 0.118 0.000 1.293 41 F CB -0.786 38.286 39.000 0.120 0.000 1.013 41 F HN -0.216 nan 8.300 nan 0.000 0.486 42 F N 0.517 120.551 119.950 0.141 0.000 2.134 42 F HA -0.185 4.344 4.527 0.003 0.000 0.299 42 F C 2.372 178.111 175.800 -0.101 0.000 1.097 42 F CA 2.019 60.059 58.000 0.065 0.000 1.264 42 F CB -0.757 38.420 39.000 0.294 0.000 1.001 42 F HN 0.005 nan 8.300 nan 0.000 0.479 43 H N -0.960 118.053 119.070 -0.095 0.000 2.428 43 H HA -0.032 4.525 4.556 0.003 0.000 0.296 43 H C 2.611 177.731 175.328 -0.345 0.000 1.062 43 H CA 1.216 57.127 56.048 -0.229 0.000 1.350 43 H CB -0.908 28.823 29.762 -0.052 0.000 1.403 43 H HN 0.315 nan 8.280 nan 0.000 0.533 44 S N 0.264 115.840 115.700 -0.208 0.000 2.382 44 S HA -0.110 4.361 4.470 0.003 0.000 0.228 44 S C 2.055 176.391 174.600 -0.440 0.000 1.027 44 S CA 0.796 58.826 58.200 -0.284 0.000 0.991 44 S CB -0.441 62.613 63.200 -0.244 0.000 0.823 44 S HN 0.130 nan 8.310 nan 0.000 0.469 45 L N 2.794 123.631 121.223 -0.643 0.000 2.141 45 L HA 0.016 4.358 4.340 0.003 0.000 0.209 45 L C 2.972 179.357 176.870 -0.809 0.000 1.094 45 L CA 1.808 56.291 54.840 -0.595 0.000 0.763 45 L CB -1.334 40.356 42.059 -0.616 0.000 0.908 45 L HN 0.690 nan 8.230 nan 0.000 0.437 46 S N -1.680 113.240 115.700 -1.300 0.000 2.423 46 S HA -0.157 4.315 4.470 0.003 0.000 0.231 46 S C 1.727 176.095 174.600 -0.386 0.000 1.014 46 S CA 1.059 58.598 58.200 -1.102 0.000 0.965 46 S CB -0.346 62.284 63.200 -0.950 0.000 0.785 46 S HN 0.563 nan 8.310 nan 0.000 0.495 47 E N 1.061 121.067 120.200 -0.323 0.000 2.230 47 E HA 0.043 4.395 4.350 0.003 0.000 0.192 47 E C 2.039 178.531 176.600 -0.179 0.000 0.987 47 E CA 0.602 56.887 56.400 -0.191 0.000 0.841 47 E CB -0.036 29.566 29.700 -0.164 0.000 0.783 47 E HN 0.653 nan 8.360 nan 0.000 0.481 48 K N 0.320 120.576 120.400 -0.240 0.000 2.076 48 K HA -0.060 4.262 4.320 0.003 0.000 0.204 48 K C -0.132 176.236 176.600 -0.387 0.000 1.051 48 K CA 0.829 56.916 56.287 -0.335 0.000 0.949 48 K CB 0.193 32.433 32.500 -0.434 0.000 0.726 48 K HN 0.008 nan 8.250 nan 0.000 0.443 49 Y N 1.294 121.574 120.300 -0.033 0.000 2.717 49 Y HA 0.138 4.690 4.550 0.002 0.000 0.329 49 Y C 0.819 176.775 175.900 0.094 0.000 1.017 49 Y CA -0.682 57.457 58.100 0.066 0.000 1.275 49 Y CB 1.433 39.999 38.460 0.176 0.000 1.109 49 Y HN 0.112 nan 8.280 nan 0.000 0.511 50 S N -0.409 115.370 115.700 0.132 0.000 2.522 50 S HA -0.140 4.331 4.470 0.003 0.000 0.227 50 S C 0.948 175.610 174.600 0.103 0.000 0.986 50 S CA 0.679 58.935 58.200 0.094 0.000 0.929 50 S CB -0.558 62.659 63.200 0.029 0.000 0.769 50 S HN 0.838 nan 8.310 nan 0.000 0.529 51 N N 0.424 119.200 118.700 0.127 0.000 2.314 51 N HA 0.271 5.013 4.740 0.003 0.000 0.200 51 N C -0.452 175.092 175.510 0.056 0.000 1.135 51 N CA -0.260 52.840 53.050 0.083 0.000 0.835 51 N CB 0.468 39.005 38.487 0.083 0.000 0.989 51 N HN 0.163 nan 8.380 nan 0.000 0.478 52 V N 1.094 121.049 119.914 0.067 0.000 2.789 52 V HA 0.370 4.492 4.120 0.003 0.000 0.311 52 V C -0.643 175.363 176.094 -0.146 0.000 1.073 52 V CA -0.982 61.258 62.300 -0.100 0.000 0.921 52 V CB 2.184 33.887 31.823 -0.200 0.000 1.009 52 V HN 0.126 nan 8.190 nan 0.000 0.426 53 I N 3.566 123.979 120.570 -0.262 0.000 2.392 53 I HA 0.484 4.655 4.170 0.003 0.000 0.295 53 I C -0.733 175.159 176.117 -0.375 0.000 0.985 53 I CA -0.264 60.936 61.300 -0.166 0.000 1.221 53 I CB 1.177 39.108 38.000 -0.115 0.000 1.366 53 I HN 0.431 nan 8.210 nan 0.000 0.467 54 F N 6.286 126.179 119.950 -0.096 0.000 2.477 54 F HA 0.478 5.006 4.527 0.003 0.000 0.335 54 F C -0.255 175.547 175.800 0.003 0.000 1.130 54 F CA -0.705 57.230 58.000 -0.108 0.000 0.948 54 F CB 1.521 40.277 39.000 -0.407 0.000 1.154 54 F HN 0.112 nan 8.300 nan 0.000 0.439 55 L N 2.946 124.315 121.223 0.244 0.000 2.346 55 L HA 0.495 4.836 4.340 0.003 0.000 0.274 55 L C -0.397 176.573 176.870 0.167 0.000 1.007 55 L CA -0.913 54.015 54.840 0.147 0.000 0.818 55 L CB 1.890 43.980 42.059 0.051 0.000 1.284 55 L HN 0.539 nan 8.230 nan 0.000 0.424 56 E N 1.494 121.735 120.200 0.069 0.000 2.210 56 E HA 0.624 4.976 4.350 0.003 0.000 0.266 56 E C -1.736 174.791 176.600 -0.122 0.000 0.883 56 E CA -0.521 55.851 56.400 -0.046 0.000 0.761 56 E CB 2.166 31.889 29.700 0.038 0.000 1.156 56 E HN 0.329 nan 8.360 nan 0.000 0.412 57 V N 4.573 124.330 119.914 -0.261 0.000 2.443 57 V HA 0.139 4.261 4.120 0.003 0.000 0.293 57 V C -0.342 175.669 176.094 -0.139 0.000 1.021 57 V CA -0.865 61.293 62.300 -0.237 0.000 0.848 57 V CB 1.631 33.182 31.823 -0.453 0.000 0.998 57 V HN 0.682 nan 8.190 nan 0.000 0.424 58 D N 3.565 123.922 120.400 -0.073 0.000 2.317 58 D HA 0.118 4.760 4.640 0.003 0.000 0.252 58 D C 1.210 177.505 176.300 -0.008 0.000 1.174 58 D CA -0.173 53.798 54.000 -0.048 0.000 0.866 58 D CB 2.238 43.019 40.800 -0.032 0.000 1.127 58 D HN 0.459 nan 8.370 nan 0.000 0.467 59 V N 1.674 121.593 119.914 0.009 0.000 2.759 59 V HA -0.146 3.975 4.120 0.003 0.000 0.256 59 V C 1.297 177.415 176.094 0.040 0.000 1.080 59 V CA 1.208 63.532 62.300 0.039 0.000 1.101 59 V CB -0.227 31.614 31.823 0.030 0.000 0.698 59 V HN 0.420 nan 8.190 nan 0.000 0.477 60 D N 0.893 121.322 120.400 0.049 0.000 2.123 60 D HA -0.123 4.519 4.640 0.003 0.000 0.200 60 D C 1.743 178.064 176.300 0.034 0.000 0.976 60 D CA 1.691 55.729 54.000 0.064 0.000 0.831 60 D CB -0.155 40.699 40.800 0.091 0.000 0.974 60 D HN 0.498 nan 8.370 nan 0.000 0.469 61 D N 0.141 120.552 120.400 0.019 0.000 2.162 61 D HA -0.044 4.597 4.640 0.003 0.000 0.203 61 D C 0.730 177.031 176.300 0.002 0.000 0.967 61 D CA 0.536 54.541 54.000 0.010 0.000 0.840 61 D CB -0.072 40.730 40.800 0.004 0.000 0.972 61 D HN 0.140 nan 8.370 nan 0.000 0.482 62 C N 2.092 121.389 119.300 -0.005 0.000 2.683 62 C HA 0.254 4.716 4.460 0.003 0.000 0.371 62 C C 1.800 176.781 174.990 -0.015 0.000 1.330 62 C CA -0.803 58.204 59.018 -0.018 0.000 1.664 62 C CB -0.870 26.843 27.740 -0.045 0.000 2.051 62 C HN 0.223 nan 8.230 nan 0.000 0.544 63 Q N 1.513 121.309 119.800 -0.007 0.000 2.135 63 Q HA -0.222 4.120 4.340 0.003 0.000 0.204 63 Q C 1.898 177.882 176.000 -0.026 0.000 0.981 63 Q CA 2.097 57.894 55.803 -0.009 0.000 0.856 63 Q CB 0.077 28.814 28.738 -0.001 0.000 0.902 63 Q HN 0.813 nan 8.270 nan 0.000 0.425 64 D N -0.050 120.334 120.400 -0.026 0.000 2.144 64 D HA -0.128 4.513 4.640 0.003 0.000 0.199 64 D C 1.849 178.118 176.300 -0.052 0.000 0.984 64 D CA 1.012 54.993 54.000 -0.031 0.000 0.834 64 D CB -0.548 40.240 40.800 -0.019 0.000 0.955 64 D HN 0.109 nan 8.370 nan 0.000 0.465 65 V N 1.383 121.251 119.914 -0.077 0.000 2.379 65 V HA -0.139 3.983 4.120 0.003 0.000 0.245 65 V C 2.891 178.913 176.094 -0.120 0.000 1.044 65 V CA 1.611 63.824 62.300 -0.146 0.000 1.036 65 V CB -0.909 30.750 31.823 -0.273 0.000 0.664 65 V HN 0.374 nan 8.190 nan 0.000 0.453 66 A N 0.277 123.047 122.820 -0.084 0.000 1.865 66 A HA -0.243 4.079 4.320 0.003 0.000 0.217 66 A C 2.492 179.961 177.584 -0.193 0.000 1.191 66 A CA 2.573 54.507 52.037 -0.173 0.000 0.623 66 A CB -0.868 18.083 19.000 -0.082 0.000 0.826 66 A HN 0.543 nan 8.150 nan 0.000 0.444 67 S N -0.061 115.574 115.700 -0.109 0.000 2.356 67 S HA -0.185 4.287 4.470 0.003 0.000 0.223 67 S C 1.799 176.350 174.600 -0.081 0.000 1.032 67 S CA 1.575 59.724 58.200 -0.084 0.000 1.005 67 S CB -0.415 62.756 63.200 -0.049 0.000 0.867 67 S HN 0.708 nan 8.310 nan 0.000 0.449 68 E N 0.024 120.184 120.200 -0.066 0.000 2.150 68 E HA -0.069 4.283 4.350 0.003 0.000 0.193 68 E C 1.467 178.050 176.600 -0.028 0.000 0.985 68 E CA 0.908 57.290 56.400 -0.031 0.000 0.814 68 E CB -0.189 29.508 29.700 -0.004 0.000 0.752 68 E HN 0.447 nan 8.360 nan 0.000 0.466 69 C N 1.018 120.263 119.300 -0.092 0.000 2.576 69 C HA 0.075 4.537 4.460 0.003 0.000 0.267 69 C C 0.217 175.097 174.990 -0.184 0.000 1.364 69 C CA -0.190 58.767 59.018 -0.101 0.000 1.723 69 C CB -1.294 26.335 27.740 -0.184 0.000 1.778 69 C HN 0.426 nan 8.230 nan 0.000 0.572 70 E N -0.369 119.733 120.200 -0.163 0.000 2.297 70 E HA -0.178 4.174 4.350 0.003 0.000 0.228 70 E C -0.196 176.288 176.600 -0.194 0.000 1.213 70 E CA -0.038 56.279 56.400 -0.138 0.000 0.712 70 E CB -1.407 28.247 29.700 -0.076 0.000 1.202 70 E HN 0.470 nan 8.360 nan 0.000 0.376 71 V N 1.068 120.796 119.914 -0.310 0.000 2.614 71 V HA 0.036 4.158 4.120 0.003 0.000 0.291 71 V C 1.476 177.459 176.094 -0.185 0.000 1.049 71 V CA 1.289 63.380 62.300 -0.349 0.000 1.038 71 V CB 1.347 32.818 31.823 -0.587 0.000 0.980 71 V HN 0.413 nan 8.190 nan 0.000 0.481 72 K N 1.769 122.090 120.400 -0.131 0.000 2.538 72 K HA 0.304 4.626 4.320 0.003 0.000 0.215 72 K C 0.043 176.623 176.600 -0.034 0.000 1.345 72 K CA -0.186 56.063 56.287 -0.063 0.000 0.985 72 K CB 0.545 33.019 32.500 -0.043 0.000 1.116 72 K HN 0.532 nan 8.250 nan 0.000 0.582 73 C N 1.914 121.181 119.300 -0.055 0.000 2.667 73 C HA 0.695 5.157 4.460 0.003 0.000 0.323 73 C C -0.855 174.079 174.990 -0.093 0.000 1.214 73 C CA -0.886 58.111 59.018 -0.036 0.000 1.721 73 C CB 1.584 29.315 27.740 -0.015 0.000 2.275 73 C HN 0.337 nan 8.230 nan 0.000 0.491 74 M N 3.380 122.912 119.600 -0.114 0.000 2.395 74 M HA 0.447 4.929 4.480 0.003 0.000 0.307 74 M C -2.581 173.610 176.300 -0.182 0.000 1.091 74 M CA -2.513 52.661 55.300 -0.209 0.000 0.919 74 M CB 1.133 33.529 32.600 -0.338 0.000 1.662 74 M HN 0.415 nan 8.290 nan 0.000 0.440 75 P HA 0.295 nan 4.420 nan 0.000 0.274 75 P C -0.738 176.269 177.300 -0.488 0.000 1.231 75 P CA -0.045 62.798 63.100 -0.428 0.000 0.790 75 P CB 0.832 32.196 31.700 -0.560 0.000 0.951 76 T N 2.223 116.458 114.554 -0.531 0.000 2.829 76 T HA 0.538 4.890 4.350 0.003 0.000 0.280 76 T C -0.720 173.595 174.700 -0.642 0.000 0.999 76 T CA -0.039 61.804 62.100 -0.428 0.000 0.983 76 T CB 0.286 69.034 68.868 -0.200 0.000 0.968 76 T HN 0.120 nan 8.240 nan 0.000 0.446 77 F N 2.366 122.130 119.950 -0.310 0.000 2.426 77 F HA 0.461 4.989 4.527 0.002 0.000 0.348 77 F C 0.709 176.343 175.800 -0.276 0.000 1.124 77 F CA -0.853 56.917 58.000 -0.383 0.000 1.008 77 F CB 1.521 40.144 39.000 -0.627 0.000 1.139 77 F HN 0.305 nan 8.300 nan 0.000 0.452 78 Q N 2.906 122.684 119.800 -0.035 0.000 2.309 78 Q HA 0.584 4.926 4.340 0.003 0.000 0.264 78 Q C -1.534 174.302 176.000 -0.273 0.000 1.008 78 Q CA -0.873 54.925 55.803 -0.008 0.000 0.853 78 Q CB 2.605 31.475 28.738 0.220 0.000 1.314 78 Q HN 0.470 nan 8.270 nan 0.000 0.448 79 F N 1.530 121.393 119.950 -0.145 0.000 2.482 79 F HA 0.546 5.075 4.527 0.002 0.000 0.331 79 F C -0.658 174.965 175.800 -0.296 0.000 1.115 79 F CA -0.579 57.371 58.000 -0.083 0.000 0.955 79 F CB 1.014 39.992 39.000 -0.036 0.000 1.136 79 F HN 0.377 nan 8.300 nan 0.000 0.452 80 F N 1.598 121.621 119.950 0.122 0.000 2.576 80 F HA 0.618 5.146 4.527 0.002 0.000 0.313 80 F C -0.406 175.410 175.800 0.026 0.000 1.078 80 F CA -1.066 56.969 58.000 0.058 0.000 0.921 80 F CB 2.445 41.438 39.000 -0.013 0.000 1.232 80 F HN 0.216 nan 8.300 nan 0.000 0.459 81 K N 1.722 122.235 120.400 0.189 0.000 2.535 81 K HA 0.362 4.683 4.320 0.003 0.000 0.250 81 K C -0.904 175.749 176.600 0.089 0.000 0.948 81 K CA -0.810 55.538 56.287 0.102 0.000 0.796 81 K CB 1.327 33.865 32.500 0.063 0.000 1.216 81 K HN 0.591 nan 8.250 nan 0.000 0.432 82 K N 1.973 122.405 120.400 0.053 0.000 3.148 82 K HA -0.267 4.054 4.320 0.003 0.000 0.267 82 K C 0.537 177.166 176.600 0.049 0.000 0.996 82 K CA 0.750 57.057 56.287 0.033 0.000 0.737 82 K CB -1.533 30.984 32.500 0.027 0.000 1.308 82 K HN 1.175 nan 8.250 nan 0.000 0.470 83 G N -0.213 108.622 108.800 0.058 0.000 2.189 83 G HA2 -0.401 3.561 3.960 0.003 0.000 0.267 83 G HA3 -0.401 3.561 3.960 0.003 0.000 0.267 83 G C -0.019 175.005 174.900 0.206 0.000 0.975 83 G CA 0.850 45.990 45.100 0.066 0.000 0.644 83 G HN 0.502 nan 8.290 nan 0.000 0.537 84 Q N 0.145 120.073 119.800 0.213 0.000 2.256 84 Q HA 0.500 4.842 4.340 0.003 0.000 0.257 84 Q C 0.128 176.233 176.000 0.175 0.000 0.936 84 Q CA -0.759 55.158 55.803 0.190 0.000 0.903 84 Q CB 0.780 29.575 28.738 0.095 0.000 1.263 84 Q HN 0.296 nan 8.270 nan 0.000 0.440 85 K N 2.608 123.026 120.400 0.030 0.000 2.349 85 K HA 0.104 4.425 4.320 0.003 0.000 0.289 85 K C 0.326 176.835 176.600 -0.152 0.000 1.064 85 K CA -0.048 56.020 56.287 -0.365 0.000 0.947 85 K CB 0.450 32.724 32.500 -0.376 0.000 1.007 85 K HN 0.531 nan 8.250 nan 0.000 0.478 86 V N 0.824 120.666 119.914 -0.119 0.000 3.528 86 V HA 0.478 4.600 4.120 0.003 0.000 0.294 86 V C 0.439 176.520 176.094 -0.022 0.000 1.404 86 V CA 0.182 62.460 62.300 -0.036 0.000 1.065 86 V CB 0.165 31.984 31.823 -0.007 0.000 0.904 86 V HN 0.739 nan 8.190 nan 0.000 0.435 87 G N -0.212 108.602 108.800 0.024 0.000 2.547 87 G HA2 0.606 4.568 3.960 0.003 0.000 0.291 87 G HA3 0.606 4.568 3.960 0.003 0.000 0.291 87 G C -1.869 173.208 174.900 0.295 0.000 1.471 87 G CA -0.213 44.935 45.100 0.081 0.000 0.798 87 G HN 0.352 nan 8.290 nan 0.000 0.504 88 E N -0.754 119.640 120.200 0.323 0.000 2.478 88 E HA 0.562 4.913 4.350 0.003 0.000 0.293 88 E C -1.740 175.099 176.600 0.398 0.000 1.011 88 E CA -0.880 55.719 56.400 0.332 0.000 0.834 88 E CB 1.741 31.528 29.700 0.145 0.000 1.226 88 E HN 1.009 nan 8.360 nan 0.000 0.419 89 F N 0.663 120.800 119.950 0.312 0.000 2.711 89 F HA 0.777 5.305 4.527 0.002 0.000 0.313 89 F C -1.225 174.717 175.800 0.236 0.000 1.141 89 F CA -0.769 57.369 58.000 0.229 0.000 0.941 89 F CB 1.190 40.323 39.000 0.222 0.000 1.349 89 F HN 0.290 nan 8.300 nan 0.000 0.464 90 S N 0.121 116.015 115.700 0.324 0.000 2.607 90 S HA 0.981 5.453 4.470 0.003 0.000 0.303 90 S C -0.261 174.549 174.600 0.350 0.000 1.086 90 S CA -0.539 57.757 58.200 0.160 0.000 0.995 90 S CB 1.164 64.405 63.200 0.069 0.000 1.084 90 S HN 2.430 nan 8.310 nan 0.000 0.507 91 G N -0.374 108.566 108.800 0.232 0.000 2.674 91 G HA2 0.446 4.408 3.960 0.003 0.000 0.686 91 G HA3 0.446 4.408 3.960 0.003 0.000 0.686 91 G C -0.198 174.946 174.900 0.407 0.000 1.195 91 G CA -0.593 44.671 45.100 0.272 0.000 0.776 91 G HN 1.717 nan 8.290 nan 0.000 0.654 92 A N 1.308 124.290 122.820 0.270 0.000 3.063 92 A HA 0.525 4.846 4.320 0.003 0.000 0.263 92 A C 0.654 178.371 177.584 0.221 0.000 1.736 92 A CA 0.096 52.303 52.037 0.283 0.000 1.408 92 A CB -0.333 18.762 19.000 0.160 0.000 1.108 92 A HN 0.955 nan 8.150 nan 0.000 0.621 93 N N 1.201 120.079 118.700 0.296 0.000 2.501 93 N HA 0.184 4.926 4.740 0.003 0.000 0.245 93 N C 0.681 176.232 175.510 0.068 0.000 0.974 93 N CA -0.267 52.860 53.050 0.128 0.000 0.941 93 N CB 0.906 39.444 38.487 0.085 0.000 1.122 93 N HN 0.450 nan 8.380 nan 0.000 0.507 94 K N 2.055 122.386 120.400 -0.115 0.000 2.057 94 K HA -0.173 4.149 4.320 0.003 0.000 0.207 94 K C 1.080 177.597 176.600 -0.138 0.000 1.049 94 K CA 1.330 57.392 56.287 -0.375 0.000 0.931 94 K CB 0.252 32.194 32.500 -0.931 0.000 0.714 94 K HN 0.504 nan 8.250 nan 0.000 0.440 95 E N 1.268 121.403 120.200 -0.107 0.000 2.047 95 E HA -0.156 4.196 4.350 0.003 0.000 0.191 95 E C 1.888 178.473 176.600 -0.025 0.000 0.987 95 E CA 1.321 57.700 56.400 -0.035 0.000 0.799 95 E CB 0.141 29.808 29.700 -0.056 0.000 0.752 95 E HN 0.099 nan 8.360 nan 0.000 0.449 96 K N 0.053 120.393 120.400 -0.099 0.000 2.155 96 K HA -0.075 4.247 4.320 0.003 0.000 0.203 96 K C 2.166 178.695 176.600 -0.119 0.000 1.052 96 K CA 0.630 56.778 56.287 -0.232 0.000 0.948 96 K CB -0.099 32.104 32.500 -0.496 0.000 0.728 96 K HN 0.211 nan 8.250 nan 0.000 0.448 97 L N 1.153 122.467 121.223 0.151 0.000 1.970 97 L HA -0.230 4.111 4.340 0.003 0.000 0.212 97 L C 2.454 179.494 176.870 0.284 0.000 1.071 97 L CA 1.879 56.943 54.840 0.375 0.000 0.751 97 L CB -0.327 41.904 42.059 0.286 0.000 0.889 97 L HN 0.355 nan 8.230 nan 0.000 0.432 98 E N -0.529 119.835 120.200 0.274 0.000 2.077 98 E HA -0.236 4.115 4.350 0.003 0.000 0.193 98 E C 2.035 178.691 176.600 0.093 0.000 0.989 98 E CA 1.185 57.715 56.400 0.217 0.000 0.800 98 E CB -0.031 29.869 29.700 0.333 0.000 0.746 98 E HN 0.571 nan 8.360 nan 0.000 0.452 99 A N -0.043 122.809 122.820 0.053 0.000 1.933 99 A HA -0.149 4.173 4.320 0.003 0.000 0.218 99 A C 2.329 179.871 177.584 -0.071 0.000 1.175 99 A CA 1.886 53.915 52.037 -0.013 0.000 0.628 99 A CB -0.734 18.239 19.000 -0.045 0.000 0.814 99 A HN 0.312 nan 8.150 nan 0.000 0.444 100 T N 0.139 114.633 114.554 -0.099 0.000 2.857 100 T HA -0.009 4.343 4.350 0.003 0.000 0.266 100 T C 1.790 176.339 174.700 -0.252 0.000 1.048 100 T CA 1.254 63.210 62.100 -0.239 0.000 1.139 100 T CB -0.334 68.331 68.868 -0.338 0.000 0.874 100 T HN 0.412 nan 8.240 nan 0.000 0.455 101 I N 1.766 122.278 120.570 -0.095 0.000 2.179 101 I HA -0.192 3.980 4.170 0.003 0.000 0.242 101 I C 2.385 178.405 176.117 -0.163 0.000 1.088 101 I CA 1.065 62.309 61.300 -0.094 0.000 1.357 101 I CB -0.334 37.581 38.000 -0.141 0.000 1.051 101 I HN 0.231 nan 8.210 nan 0.000 0.409 102 N N 0.275 118.898 118.700 -0.129 0.000 2.453 102 N HA -0.177 4.564 4.740 0.003 0.000 0.183 102 N C 1.756 177.231 175.510 -0.058 0.000 1.041 102 N CA 0.799 53.809 53.050 -0.067 0.000 0.900 102 N CB -0.090 38.399 38.487 0.004 0.000 0.961 102 N HN 0.399 nan 8.380 nan 0.000 0.443 103 E N 1.035 121.183 120.200 -0.088 0.000 2.122 103 E HA 0.020 4.372 4.350 0.003 0.000 0.190 103 E C 1.779 178.327 176.600 -0.087 0.000 0.977 103 E CA 0.389 56.738 56.400 -0.086 0.000 0.820 103 E CB 0.205 29.837 29.700 -0.113 0.000 0.770 103 E HN 0.336 nan 8.360 nan 0.000 0.462 104 L N 0.218 121.374 121.223 -0.112 0.000 2.513 104 L HA 0.123 4.464 4.340 0.003 0.000 0.222 104 L C 1.485 178.327 176.870 -0.048 0.000 1.096 104 L CA -0.205 54.583 54.840 -0.087 0.000 0.857 104 L CB 0.610 42.595 42.059 -0.123 0.000 1.026 104 L HN -0.090 nan 8.230 nan 0.000 0.469 105 V N 0.000 119.883 119.914 -0.051 0.000 2.409 105 V HA 0.000 4.122 4.120 0.003 0.000 0.244 105 V CA 0.000 62.281 62.300 -0.033 0.000 1.235 105 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556