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 3die_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMAIVKVTD ADFDSKVESG VQLVDFWATA CGPCKMIAPV LEELAADYEG DATA SEQUENCE KADILKLDVD ENPSTAAKYE VMSIPTLIVF KDGQPVDKVV GFQPKENLAE DATA SEQUENCE VLDKHL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.651 174.600 0.084 0.000 1.055 -1 S CA 0.000 58.251 58.200 0.085 0.000 1.107 -1 S CB 0.000 63.266 63.200 0.109 0.000 0.593 0 H N 0.914 119.970 119.070 -0.022 0.000 2.622 0 H HA 0.691 5.247 4.556 0.001 0.000 0.363 0 H C -1.079 174.232 175.328 -0.028 0.000 1.151 0 H CA -0.596 55.435 56.048 -0.028 0.000 1.184 0 H CB 1.902 31.646 29.762 -0.031 0.000 1.643 0 H HN 0.374 nan 8.280 nan 0.000 0.531 1 M N 1.632 121.263 119.600 0.051 0.000 2.457 1 M HA 0.548 5.028 4.480 0.001 0.000 0.300 1 M C -1.082 175.221 176.300 0.005 0.000 1.141 1 M CA -0.727 54.584 55.300 0.018 0.000 0.901 1 M CB 1.976 34.570 32.600 -0.011 0.000 1.687 1 M HN 0.683 nan 8.290 nan 0.000 0.449 2 A N 4.330 127.150 122.820 -0.001 0.000 2.462 2 A HA 0.464 4.785 4.320 0.001 0.000 0.243 2 A C -0.370 177.194 177.584 -0.033 0.000 1.076 2 A CA -0.381 51.647 52.037 -0.015 0.000 0.773 2 A CB -0.044 18.948 19.000 -0.014 0.000 1.010 2 A HN 0.683 nan 8.150 nan 0.000 0.493 3 I N 3.017 123.556 120.570 -0.051 0.000 2.416 3 I HA 0.118 4.288 4.170 0.001 0.000 0.288 3 I C 0.407 176.493 176.117 -0.051 0.000 1.051 3 I CA -0.347 60.913 61.300 -0.066 0.000 1.375 3 I CB 0.708 38.644 38.000 -0.107 0.000 1.407 3 I HN 0.287 nan 8.210 nan 0.000 0.516 4 V N 6.136 126.023 119.914 -0.044 0.000 2.572 4 V HA 0.029 4.149 4.120 0.001 0.000 0.291 4 V C 0.686 176.768 176.094 -0.021 0.000 1.039 4 V CA -0.397 61.884 62.300 -0.032 0.000 1.055 4 V CB 1.016 32.814 31.823 -0.041 0.000 0.969 4 V HN 0.758 nan 8.190 nan 0.000 0.482 5 K N 4.843 125.246 120.400 0.005 0.000 2.249 5 K HA 0.505 4.826 4.320 0.001 0.000 0.280 5 K C -0.752 175.864 176.600 0.025 0.000 1.033 5 K CA -0.251 56.060 56.287 0.041 0.000 0.946 5 K CB 1.320 33.858 32.500 0.064 0.000 1.005 5 K HN 0.630 nan 8.250 nan 0.000 0.469 6 V N 3.372 123.310 119.914 0.040 0.000 2.914 6 V HA 0.779 4.899 4.120 0.001 0.000 0.314 6 V C -0.255 175.900 176.094 0.101 0.000 1.084 6 V CA 0.228 62.556 62.300 0.048 0.000 0.963 6 V CB 2.506 34.326 31.823 -0.006 0.000 1.025 6 V HN 1.267 nan 8.190 nan 0.000 0.432 7 T N 0.580 115.206 114.554 0.120 0.000 2.831 7 T HA 0.433 4.784 4.350 0.001 0.000 0.287 7 T C 0.366 175.148 174.700 0.136 0.000 1.070 7 T CA -0.385 61.777 62.100 0.104 0.000 1.010 7 T CB 1.518 70.424 68.868 0.062 0.000 1.264 7 T HN 0.496 nan 8.240 nan 0.000 0.532 8 D N 0.466 120.911 120.400 0.075 0.000 2.149 8 D HA -0.050 4.590 4.640 0.001 0.000 0.198 8 D C 2.240 178.586 176.300 0.076 0.000 0.990 8 D CA 1.773 55.806 54.000 0.055 0.000 0.839 8 D CB -0.606 40.201 40.800 0.012 0.000 0.948 8 D HN 0.722 nan 8.370 nan 0.000 0.460 9 A N 1.123 123.982 122.820 0.065 0.000 1.930 9 A HA -0.148 4.173 4.320 0.001 0.000 0.217 9 A C 1.508 179.136 177.584 0.075 0.000 1.175 9 A CA 1.913 53.984 52.037 0.057 0.000 0.627 9 A CB -0.096 18.927 19.000 0.039 0.000 0.815 9 A HN 0.283 nan 8.150 nan 0.000 0.443 10 D N -2.967 117.489 120.400 0.093 0.000 2.469 10 D HA 0.060 4.701 4.640 0.001 0.000 0.213 10 D C 1.120 177.479 176.300 0.097 0.000 1.135 10 D CA -0.411 53.634 54.000 0.076 0.000 0.834 10 D CB -0.810 40.013 40.800 0.038 0.000 1.009 10 D HN 0.272 nan 8.370 nan 0.000 0.507 11 F N 2.871 122.826 119.950 0.009 0.000 2.120 11 F HA -0.253 4.275 4.527 0.000 0.000 0.300 11 F C 1.759 177.568 175.800 0.015 0.000 1.095 11 F CA 2.375 60.382 58.000 0.012 0.000 1.249 11 F CB 0.062 39.078 39.000 0.026 0.000 0.995 11 F HN -0.050 nan 8.300 nan 0.000 0.480 12 D N -1.080 119.463 120.400 0.239 0.000 2.144 12 D HA -0.165 4.476 4.640 0.001 0.000 0.199 12 D C 1.945 178.268 176.300 0.038 0.000 0.984 12 D CA 1.674 55.761 54.000 0.145 0.000 0.834 12 D CB -0.989 39.885 40.800 0.124 0.000 0.955 12 D HN 0.285 nan 8.370 nan 0.000 0.465 13 S N -0.556 115.153 115.700 0.016 0.000 2.458 13 S HA 0.054 4.525 4.470 0.001 0.000 0.223 13 S C 1.706 176.274 174.600 -0.054 0.000 1.019 13 S CA 0.223 58.416 58.200 -0.012 0.000 0.937 13 S CB 0.245 63.445 63.200 -0.001 0.000 0.788 13 S HN 0.244 nan 8.310 nan 0.000 0.511 14 K N 0.788 121.124 120.400 -0.105 0.000 2.202 14 K HA 0.205 4.526 4.320 0.001 0.000 0.201 14 K C 0.064 176.530 176.600 -0.223 0.000 1.051 14 K CA 0.532 56.727 56.287 -0.153 0.000 0.977 14 K CB 0.252 32.651 32.500 -0.170 0.000 0.792 14 K HN 0.129 nan 8.250 nan 0.000 0.469 15 V N 2.364 122.070 119.914 -0.346 0.000 2.294 15 V HA 0.167 4.288 4.120 0.001 0.000 0.272 15 V C 0.581 176.574 176.094 -0.169 0.000 1.027 15 V CA 0.021 62.101 62.300 -0.366 0.000 0.823 15 V CB 1.138 32.480 31.823 -0.803 0.000 1.030 15 V HN 0.302 nan 8.190 nan 0.000 0.457 16 E N 2.979 123.121 120.200 -0.097 0.000 2.820 16 E HA 0.193 4.544 4.350 0.001 0.000 0.210 16 E C 0.434 177.020 176.600 -0.025 0.000 1.005 16 E CA 0.203 56.578 56.400 -0.041 0.000 1.678 16 E CB 1.050 30.729 29.700 -0.035 0.000 2.013 16 E HN 0.559 nan 8.360 nan 0.000 1.011 17 S N -0.161 115.519 115.700 -0.033 0.000 2.547 17 S HA 0.684 5.154 4.470 0.001 0.000 0.281 17 S C -0.238 174.349 174.600 -0.023 0.000 1.118 17 S CA 0.201 58.389 58.200 -0.020 0.000 0.947 17 S CB 1.403 64.593 63.200 -0.018 0.000 1.053 17 S HN 0.690 nan 8.310 nan 0.000 0.482 18 G N 1.755 110.547 108.800 -0.013 0.000 2.685 18 G HA2 -0.113 3.848 3.960 0.001 0.000 0.387 18 G HA3 -0.113 3.848 3.960 0.001 0.000 0.387 18 G C -1.052 173.842 174.900 -0.010 0.000 1.324 18 G CA -0.435 44.658 45.100 -0.012 0.000 0.878 18 G HN 1.318 nan 8.290 nan 0.000 0.527 19 V N 1.357 121.266 119.914 -0.008 0.000 2.498 19 V HA 0.581 4.702 4.120 0.001 0.000 0.279 19 V C 0.522 176.610 176.094 -0.011 0.000 1.048 19 V CA 0.334 62.632 62.300 -0.003 0.000 0.967 19 V CB 1.172 32.995 31.823 0.000 0.000 0.988 19 V HN 0.720 nan 8.190 nan 0.000 0.473 20 Q N 3.785 123.581 119.800 -0.007 0.000 2.263 20 Q HA 0.492 4.832 4.340 0.001 0.000 0.266 20 Q C -1.563 174.440 176.000 0.004 0.000 1.002 20 Q CA -0.746 55.044 55.803 -0.020 0.000 0.790 20 Q CB 2.770 31.477 28.738 -0.051 0.000 1.272 20 Q HN 0.583 nan 8.270 nan 0.000 0.435 21 L N 3.136 124.359 121.223 0.001 0.000 2.296 21 L HA 0.558 4.899 4.340 0.001 0.000 0.286 21 L C -1.357 175.523 176.870 0.017 0.000 1.023 21 L CA -0.533 54.324 54.840 0.029 0.000 0.812 21 L CB 1.704 43.775 42.059 0.020 0.000 1.223 21 L HN 0.431 nan 8.230 nan 0.000 0.421 22 V N 4.204 124.156 119.914 0.062 0.000 2.384 22 V HA 0.337 4.458 4.120 0.001 0.000 0.287 22 V C -0.697 175.409 176.094 0.021 0.000 1.020 22 V CA -0.729 61.557 62.300 -0.025 0.000 0.850 22 V CB 1.592 33.369 31.823 -0.077 0.000 0.987 22 V HN 0.728 nan 8.190 nan 0.000 0.436 23 D N 4.305 124.691 120.400 -0.023 0.000 2.380 23 D HA 0.284 4.924 4.640 0.001 0.000 0.230 23 D C -0.680 175.695 176.300 0.125 0.000 1.154 23 D CA -0.184 53.873 54.000 0.095 0.000 0.859 23 D CB 0.370 41.183 40.800 0.022 0.000 1.045 23 D HN 0.286 nan 8.370 nan 0.000 0.495 24 F N 5.539 125.622 119.950 0.222 0.000 2.413 24 F HA 0.338 4.865 4.527 0.001 0.000 0.359 24 F C 0.368 176.321 175.800 0.256 0.000 1.122 24 F CA -0.593 57.535 58.000 0.215 0.000 1.160 24 F CB 0.406 39.473 39.000 0.112 0.000 1.146 24 F HN 0.316 nan 8.300 nan 0.000 0.514 25 W N 2.551 123.937 121.300 0.143 0.000 3.165 25 W HA 0.910 5.571 4.660 0.001 0.000 0.351 25 W C -1.799 174.761 176.519 0.069 0.000 1.164 25 W CA -1.774 55.626 57.345 0.090 0.000 1.074 25 W CB 1.248 30.740 29.460 0.053 0.000 1.499 25 W HN 0.597 nan 8.180 nan 0.000 0.600 26 A N -0.123 122.562 122.820 -0.225 0.000 2.601 26 A HA 0.529 4.850 4.320 0.001 0.000 0.291 26 A C 0.131 177.568 177.584 -0.245 0.000 1.075 26 A CA 0.067 51.696 52.037 -0.679 0.000 0.671 26 A CB 1.073 19.869 19.000 -0.340 0.000 1.277 26 A HN 0.540 nan 8.150 nan 0.000 0.417 27 T N 0.782 115.160 114.554 -0.293 0.000 2.770 27 T HA 0.303 4.654 4.350 0.001 0.000 0.263 27 T C 1.112 175.828 174.700 0.026 0.000 1.039 27 T CA 1.795 63.917 62.100 0.037 0.000 1.142 27 T CB -0.199 68.688 68.868 0.031 0.000 0.868 27 T HN 1.326 nan 8.240 nan 0.000 0.435 28 A N -0.176 122.622 122.820 -0.038 0.000 2.281 28 A HA 0.549 4.869 4.320 0.001 0.000 0.329 28 A C -0.015 177.554 177.584 -0.025 0.000 1.122 28 A CA -0.653 51.374 52.037 -0.017 0.000 0.850 28 A CB 0.761 19.745 19.000 -0.026 0.000 1.207 28 A HN 0.456 nan 8.150 nan 0.000 0.495 29 C N 2.203 121.501 119.300 -0.003 0.000 2.183 29 C HA 0.495 4.955 4.460 0.001 0.000 0.409 29 C C 1.745 176.729 174.990 -0.011 0.000 1.022 29 C CA -0.117 58.903 59.018 0.004 0.000 1.367 29 C CB -1.735 26.021 27.740 0.026 0.000 1.650 29 C HN 0.991 nan 8.230 nan 0.000 0.499 30 G N 5.302 114.080 108.800 -0.037 0.000 2.446 30 G HA2 -0.149 3.812 3.960 0.001 0.000 0.217 30 G HA3 -0.149 3.812 3.960 0.001 0.000 0.217 30 G C -0.509 174.363 174.900 -0.045 0.000 1.168 30 G CA 1.048 46.117 45.100 -0.052 0.000 0.771 30 G HN 0.568 nan 8.290 nan 0.000 0.551 31 P HA -0.018 nan 4.420 nan 0.000 0.218 31 P C 1.828 179.168 177.300 0.067 0.000 1.148 31 P CA 0.860 63.962 63.100 0.004 0.000 0.822 31 P CB -0.126 31.595 31.700 0.035 0.000 0.784 32 C N -0.705 118.625 119.300 0.050 0.000 2.432 32 C HA -0.119 4.342 4.460 0.001 0.000 0.277 32 C C 3.039 178.062 174.990 0.055 0.000 1.249 32 C CA 1.853 60.906 59.018 0.058 0.000 1.725 32 C CB -1.651 26.114 27.740 0.041 0.000 2.028 32 C HN 0.272 nan 8.230 nan 0.000 0.477 33 K N 0.301 120.717 120.400 0.027 0.000 2.097 33 K HA -0.071 4.249 4.320 0.001 0.000 0.206 33 K C 1.636 178.253 176.600 0.029 0.000 1.049 33 K CA 1.926 58.224 56.287 0.018 0.000 0.933 33 K CB -0.792 31.704 32.500 -0.007 0.000 0.717 33 K HN 0.647 nan 8.250 nan 0.000 0.442 34 M N -0.560 119.048 119.600 0.013 0.000 2.229 34 M HA 0.149 4.629 4.480 0.001 0.000 0.264 34 M C 2.376 178.833 176.300 0.262 0.000 1.063 34 M CA 1.280 56.579 55.300 -0.000 0.000 1.114 34 M CB -0.056 32.363 32.600 -0.301 0.000 1.387 34 M HN 0.342 nan 8.290 nan 0.000 0.420 35 I N -0.051 120.718 120.570 0.331 0.000 2.876 35 I HA -0.111 4.059 4.170 0.001 0.000 0.264 35 I C 2.382 178.579 176.117 0.133 0.000 1.204 35 I CA 0.360 61.844 61.300 0.307 0.000 1.485 35 I CB -0.007 38.117 38.000 0.206 0.000 1.103 35 I HN 0.190 nan 8.210 nan 0.000 0.446 36 A N 2.278 125.158 122.820 0.100 0.000 1.883 36 A HA -0.109 4.211 4.320 0.001 0.000 0.217 36 A C -0.122 177.493 177.584 0.052 0.000 1.186 36 A CA 1.755 53.826 52.037 0.057 0.000 0.624 36 A CB -2.026 17.000 19.000 0.044 0.000 0.822 36 A HN 0.340 nan 8.150 nan 0.000 0.444 37 P HA -0.056 nan 4.420 nan 0.000 0.219 37 P C 1.602 178.934 177.300 0.052 0.000 1.150 37 P CA 1.166 64.298 63.100 0.053 0.000 0.814 37 P CB -0.250 31.483 31.700 0.054 0.000 0.787 38 V N 0.564 120.520 119.914 0.069 0.000 2.287 38 V HA -0.236 3.885 4.120 0.001 0.000 0.248 38 V C 2.752 178.846 176.094 -0.001 0.000 1.053 38 V CA 1.689 64.006 62.300 0.029 0.000 1.027 38 V CB -1.270 30.546 31.823 -0.013 0.000 0.646 38 V HN 0.032 nan 8.190 nan 0.000 0.447 39 L N -0.499 120.722 121.223 -0.003 0.000 2.093 39 L HA -0.181 4.159 4.340 0.001 0.000 0.208 39 L C 2.554 179.427 176.870 0.006 0.000 1.085 39 L CA 1.565 56.398 54.840 -0.013 0.000 0.755 39 L CB -0.627 41.425 42.059 -0.012 0.000 0.904 39 L HN 0.393 nan 8.230 nan 0.000 0.435 40 E N 0.143 120.354 120.200 0.018 0.000 2.110 40 E HA -0.229 4.121 4.350 0.001 0.000 0.193 40 E C 2.057 178.675 176.600 0.030 0.000 0.988 40 E CA 1.243 57.657 56.400 0.023 0.000 0.804 40 E CB -0.013 29.701 29.700 0.024 0.000 0.745 40 E HN 0.533 nan 8.360 nan 0.000 0.458 41 E N 0.498 120.718 120.200 0.032 0.000 2.106 41 E HA -0.174 4.176 4.350 0.001 0.000 0.192 41 E C 2.069 178.706 176.600 0.061 0.000 0.984 41 E CA 0.508 56.933 56.400 0.040 0.000 0.806 41 E CB -0.023 29.699 29.700 0.037 0.000 0.750 41 E HN 0.092 nan 8.360 nan 0.000 0.458 42 L N 1.043 122.298 121.223 0.054 0.000 2.046 42 L HA -0.122 4.218 4.340 0.001 0.000 0.208 42 L C 2.224 179.174 176.870 0.134 0.000 1.077 42 L CA 1.803 56.696 54.840 0.088 0.000 0.747 42 L CB -0.542 41.505 42.059 -0.021 0.000 0.896 42 L HN 0.051 nan 8.230 nan 0.000 0.432 43 A N -0.524 122.339 122.820 0.071 0.000 1.908 43 A HA -0.176 4.144 4.320 0.001 0.000 0.218 43 A C 2.459 180.098 177.584 0.092 0.000 1.181 43 A CA 1.998 54.080 52.037 0.075 0.000 0.627 43 A CB -1.204 17.819 19.000 0.039 0.000 0.818 43 A HN 0.561 nan 8.150 nan 0.000 0.445 44 A N 0.070 122.933 122.820 0.071 0.000 1.877 44 A HA -0.197 4.124 4.320 0.001 0.000 0.216 44 A C 1.760 179.377 177.584 0.056 0.000 1.186 44 A CA 1.945 54.014 52.037 0.053 0.000 0.620 44 A CB -0.697 18.325 19.000 0.036 0.000 0.822 44 A HN 0.457 nan 8.150 nan 0.000 0.443 45 D N -1.551 118.902 120.400 0.088 0.000 2.182 45 D HA -0.132 4.509 4.640 0.001 0.000 0.201 45 D C 0.819 177.073 176.300 -0.076 0.000 0.986 45 D CA 1.293 55.316 54.000 0.038 0.000 0.847 45 D CB -0.284 40.588 40.800 0.120 0.000 0.942 45 D HN 0.677 nan 8.370 nan 0.000 0.467 46 Y N 0.190 120.489 120.300 -0.002 0.000 2.607 46 Y HA 0.262 4.812 4.550 0.001 0.000 0.266 46 Y C 1.086 176.987 175.900 0.001 0.000 1.178 46 Y CA -0.176 57.924 58.100 0.000 0.000 1.226 46 Y CB -0.129 38.332 38.460 0.001 0.000 1.144 46 Y HN -0.178 nan 8.280 nan 0.000 0.528 47 E N 0.667 120.915 120.200 0.080 0.000 2.480 47 E HA 0.328 4.679 4.350 0.001 0.000 0.258 47 E C 1.418 178.038 176.600 0.033 0.000 0.984 47 E CA 0.497 56.928 56.400 0.052 0.000 0.930 47 E CB -0.471 29.245 29.700 0.028 0.000 0.936 47 E HN 0.749 nan 8.360 nan 0.000 0.466 48 G N 1.988 110.812 108.800 0.039 0.000 2.179 48 G HA2 -0.318 3.643 3.960 0.001 0.000 0.260 48 G HA3 -0.318 3.643 3.960 0.001 0.000 0.260 48 G C 1.144 176.066 174.900 0.038 0.000 0.977 48 G CA 0.937 46.053 45.100 0.027 0.000 0.641 48 G HN 0.635 nan 8.290 nan 0.000 0.533 49 K N -0.544 119.898 120.400 0.069 0.000 2.403 49 K HA 0.637 4.958 4.320 0.001 0.000 0.199 49 K C 0.791 177.471 176.600 0.133 0.000 1.199 49 K CA 0.856 57.202 56.287 0.099 0.000 0.924 49 K CB 1.002 33.570 32.500 0.113 0.000 1.137 49 K HN 0.833 nan 8.250 nan 0.000 0.510 50 A N 1.250 124.162 122.820 0.153 0.000 2.594 50 A HA 0.448 4.769 4.320 0.001 0.000 0.295 50 A C -1.890 175.736 177.584 0.069 0.000 1.071 50 A CA -0.893 51.205 52.037 0.102 0.000 0.685 50 A CB 1.288 20.340 19.000 0.087 0.000 1.285 50 A HN -0.020 nan 8.150 nan 0.000 0.405 51 D N 1.213 121.633 120.400 0.033 0.000 2.198 51 D HA 0.551 5.192 4.640 0.001 0.000 0.247 51 D C -0.614 175.687 176.300 0.001 0.000 1.010 51 D CA -0.061 53.950 54.000 0.018 0.000 0.880 51 D CB 1.730 42.532 40.800 0.003 0.000 1.209 51 D HN 0.304 nan 8.370 nan 0.000 0.451 52 I N 2.226 122.795 120.570 -0.002 0.000 2.389 52 I HA 0.396 4.567 4.170 0.001 0.000 0.288 52 I C 0.002 176.112 176.117 -0.012 0.000 0.999 52 I CA -0.464 60.828 61.300 -0.013 0.000 1.129 52 I CB 1.059 39.050 38.000 -0.015 0.000 1.288 52 I HN 0.179 nan 8.210 nan 0.000 0.444 53 L N 5.897 127.110 121.223 -0.017 0.000 2.309 53 L HA 0.664 5.005 4.340 0.001 0.000 0.261 53 L C -0.365 176.496 176.870 -0.014 0.000 1.021 53 L CA -0.933 53.895 54.840 -0.021 0.000 0.823 53 L CB 2.632 44.665 42.059 -0.044 0.000 1.366 53 L HN 0.569 nan 8.230 nan 0.000 0.423 54 K N 1.140 121.533 120.400 -0.012 0.000 2.464 54 K HA 0.753 5.074 4.320 0.001 0.000 0.253 54 K C -1.695 174.904 176.600 -0.001 0.000 0.933 54 K CA -0.778 55.508 56.287 -0.002 0.000 0.801 54 K CB 2.896 35.400 32.500 0.006 0.000 1.271 54 K HN 0.459 nan 8.250 nan 0.000 0.430 55 L N 2.121 123.349 121.223 0.008 0.000 2.404 55 L HA 0.344 4.684 4.340 0.001 0.000 0.272 55 L C -1.270 175.616 176.870 0.026 0.000 0.980 55 L CA -0.477 54.372 54.840 0.015 0.000 0.836 55 L CB 1.730 43.800 42.059 0.019 0.000 1.238 55 L HN 0.803 nan 8.230 nan 0.000 0.408 56 D N 3.655 124.069 120.400 0.024 0.000 2.338 56 D HA 0.045 4.686 4.640 0.001 0.000 0.255 56 D C 1.229 177.550 176.300 0.035 0.000 1.237 56 D CA 0.010 54.027 54.000 0.028 0.000 0.883 56 D CB 1.664 42.478 40.800 0.023 0.000 1.087 56 D HN 0.467 nan 8.370 nan 0.000 0.485 57 V N 1.715 121.654 119.914 0.041 0.000 2.626 57 V HA -0.135 3.986 4.120 0.001 0.000 0.252 57 V C 1.340 177.458 176.094 0.041 0.000 1.067 57 V CA 1.221 63.549 62.300 0.047 0.000 1.081 57 V CB -0.232 31.624 31.823 0.055 0.000 0.686 57 V HN 0.312 nan 8.190 nan 0.000 0.468 58 D N 0.828 121.251 120.400 0.037 0.000 2.183 58 D HA -0.091 4.550 4.640 0.001 0.000 0.203 58 D C 2.151 178.468 176.300 0.028 0.000 0.969 58 D CA 1.609 55.629 54.000 0.033 0.000 0.842 58 D CB -0.038 40.782 40.800 0.033 0.000 0.957 58 D HN 0.676 nan 8.370 nan 0.000 0.484 59 E N -0.104 120.112 120.200 0.027 0.000 2.447 59 E HA 0.081 4.431 4.350 0.001 0.000 0.195 59 E C 0.031 176.645 176.600 0.022 0.000 1.028 59 E CA 0.126 56.539 56.400 0.022 0.000 0.876 59 E CB 0.403 30.115 29.700 0.019 0.000 0.885 59 E HN 0.124 nan 8.360 nan 0.000 0.500 60 N N 1.167 119.883 118.700 0.027 0.000 2.752 60 N HA 0.092 4.833 4.740 0.001 0.000 0.260 60 N C -2.239 173.292 175.510 0.036 0.000 1.562 60 N CA -0.784 52.284 53.050 0.029 0.000 0.788 60 N CB 1.410 39.916 38.487 0.032 0.000 1.192 60 N HN 0.042 nan 8.380 nan 0.000 0.503 61 P HA -0.030 nan 4.420 nan 0.000 0.221 61 P C 1.244 178.560 177.300 0.026 0.000 1.150 61 P CA 0.923 64.040 63.100 0.028 0.000 0.800 61 P CB 0.567 32.279 31.700 0.021 0.000 0.787 62 S N -0.140 115.573 115.700 0.022 0.000 2.348 62 S HA -0.099 4.371 4.470 0.001 0.000 0.221 62 S C 2.028 176.640 174.600 0.021 0.000 1.033 62 S CA 2.000 60.208 58.200 0.012 0.000 1.010 62 S CB -1.274 61.931 63.200 0.008 0.000 0.891 62 S HN 0.283 nan 8.310 nan 0.000 0.442 63 T N 2.351 116.939 114.554 0.057 0.000 2.777 63 T HA 0.040 4.391 4.350 0.001 0.000 0.266 63 T C 2.147 176.949 174.700 0.169 0.000 1.040 63 T CA 1.087 63.263 62.100 0.127 0.000 1.141 63 T CB -0.492 68.466 68.868 0.151 0.000 0.868 63 T HN 0.432 nan 8.240 nan 0.000 0.444 64 A N 1.562 124.452 122.820 0.117 0.000 1.908 64 A HA 0.093 4.414 4.320 0.001 0.000 0.218 64 A C 2.623 180.259 177.584 0.087 0.000 1.181 64 A CA 1.913 54.019 52.037 0.115 0.000 0.627 64 A CB -1.083 17.963 19.000 0.078 0.000 0.818 64 A HN 0.512 nan 8.150 nan 0.000 0.445 65 A N -0.580 122.264 122.820 0.039 0.000 1.873 65 A HA -0.107 4.213 4.320 0.001 0.000 0.215 65 A C 2.222 179.777 177.584 -0.050 0.000 1.186 65 A CA 2.283 54.322 52.037 0.003 0.000 0.616 65 A CB -0.706 18.290 19.000 -0.006 0.000 0.823 65 A HN 0.442 nan 8.150 nan 0.000 0.442 66 K N -1.189 119.140 120.400 -0.118 0.000 2.074 66 K HA -0.182 4.139 4.320 0.001 0.000 0.209 66 K C 1.455 177.776 176.600 -0.464 0.000 1.048 66 K CA 1.941 58.030 56.287 -0.330 0.000 0.926 66 K CB -0.833 31.378 32.500 -0.481 0.000 0.713 66 K HN 0.738 nan 8.250 nan 0.000 0.444 67 Y N 0.274 120.607 120.300 0.055 0.000 2.493 67 Y HA 0.300 4.851 4.550 0.001 0.000 0.275 67 Y C 1.275 177.194 175.900 0.031 0.000 1.183 67 Y CA 0.529 58.662 58.100 0.055 0.000 1.258 67 Y CB -0.256 38.263 38.460 0.099 0.000 1.108 67 Y HN 0.480 nan 8.280 nan 0.000 0.521 68 E N -0.398 119.854 120.200 0.086 0.000 2.271 68 E HA -0.157 4.193 4.350 0.001 0.000 0.223 68 E C -0.354 176.292 176.600 0.078 0.000 1.223 68 E CA 0.653 57.089 56.400 0.061 0.000 0.704 68 E CB -2.571 27.154 29.700 0.041 0.000 1.194 68 E HN 0.188 nan 8.360 nan 0.000 0.375 69 V N 0.621 120.590 119.914 0.092 0.000 2.439 69 V HA 0.432 4.553 4.120 0.001 0.000 0.271 69 V C 1.619 177.750 176.094 0.061 0.000 1.040 69 V CA 0.997 63.346 62.300 0.080 0.000 1.002 69 V CB 0.998 32.875 31.823 0.090 0.000 1.000 69 V HN 0.706 nan 8.190 nan 0.000 0.477 70 M N 3.067 122.699 119.600 0.054 0.000 2.304 70 M HA 0.199 4.680 4.480 0.001 0.000 0.281 70 M C 0.512 176.845 176.300 0.055 0.000 1.014 70 M CA 0.174 55.504 55.300 0.049 0.000 1.054 70 M CB 0.943 33.568 32.600 0.042 0.000 1.551 70 M HN 0.785 nan 8.290 nan 0.000 0.548 71 S N 0.837 116.571 115.700 0.056 0.000 2.727 71 S HA 0.832 5.302 4.470 0.001 0.000 0.278 71 S C -1.055 173.580 174.600 0.059 0.000 1.186 71 S CA -1.011 57.227 58.200 0.063 0.000 0.836 71 S CB 1.960 65.200 63.200 0.066 0.000 1.186 71 S HN 0.296 nan 8.310 nan 0.000 0.499 72 I N -1.809 118.798 120.570 0.062 0.000 2.692 72 I HA 0.701 4.872 4.170 0.001 0.000 0.293 72 I C -3.110 173.043 176.117 0.060 0.000 1.200 72 I CA -2.230 59.105 61.300 0.058 0.000 1.036 72 I CB 2.402 40.438 38.000 0.059 0.000 1.258 72 I HN 0.527 nan 8.210 nan 0.000 0.421 73 P HA 0.381 nan 4.420 nan 0.000 0.279 73 P C -0.744 176.580 177.300 0.040 0.000 1.252 73 P CA -0.104 63.027 63.100 0.051 0.000 0.811 73 P CB 1.449 33.181 31.700 0.053 0.000 1.035 74 T N 1.844 116.418 114.554 0.032 0.000 2.824 74 T HA 0.469 4.820 4.350 0.001 0.000 0.282 74 T C -0.588 174.115 174.700 0.004 0.000 0.993 74 T CA -0.294 61.817 62.100 0.018 0.000 0.967 74 T CB 0.633 69.518 68.868 0.028 0.000 0.960 74 T HN 0.094 nan 8.240 nan 0.000 0.441 75 L N 3.825 125.036 121.223 -0.020 0.000 2.313 75 L HA 0.620 4.960 4.340 0.001 0.000 0.283 75 L C -0.425 176.403 176.870 -0.071 0.000 1.013 75 L CA -0.391 54.428 54.840 -0.036 0.000 0.816 75 L CB 1.254 43.282 42.059 -0.051 0.000 1.236 75 L HN 0.611 nan 8.230 nan 0.000 0.419 76 I N 3.298 123.818 120.570 -0.084 0.000 2.474 76 I HA 0.471 4.642 4.170 0.001 0.000 0.294 76 I C -0.621 175.355 176.117 -0.236 0.000 1.005 76 I CA -0.982 60.181 61.300 -0.227 0.000 1.113 76 I CB 2.248 40.027 38.000 -0.368 0.000 1.289 76 I HN 0.130 nan 8.210 nan 0.000 0.436 77 V N 6.379 126.091 119.914 -0.338 0.000 2.407 77 V HA 0.379 4.500 4.120 0.001 0.000 0.278 77 V C -0.499 175.332 176.094 -0.438 0.000 1.037 77 V CA -0.349 61.797 62.300 -0.255 0.000 0.900 77 V CB 1.115 32.798 31.823 -0.233 0.000 0.983 77 V HN 0.367 nan 8.190 nan 0.000 0.459 78 F N 3.534 123.377 119.950 -0.178 0.000 2.469 78 F HA 0.589 5.117 4.527 0.001 0.000 0.332 78 F C 0.242 175.965 175.800 -0.127 0.000 1.103 78 F CA -0.596 57.312 58.000 -0.155 0.000 0.979 78 F CB 1.814 40.734 39.000 -0.134 0.000 1.137 78 F HN 0.276 nan 8.300 nan 0.000 0.463 79 K N 2.647 123.070 120.400 0.038 0.000 2.413 79 K HA 0.220 4.541 4.320 0.001 0.000 0.257 79 K C -0.946 175.692 176.600 0.063 0.000 0.946 79 K CA -0.465 55.842 56.287 0.033 0.000 0.823 79 K CB 0.861 33.354 32.500 -0.011 0.000 1.109 79 K HN 0.674 nan 8.250 nan 0.000 0.427 80 D N 3.500 123.936 120.400 0.061 0.000 2.708 80 D HA -0.199 4.441 4.640 0.001 0.000 0.236 80 D C 0.641 176.983 176.300 0.070 0.000 1.146 80 D CA 1.785 55.816 54.000 0.052 0.000 0.662 80 D CB -1.060 39.765 40.800 0.041 0.000 1.059 80 D HN 1.110 nan 8.370 nan 0.000 0.428 81 G N -0.897 107.963 108.800 0.101 0.000 2.179 81 G HA2 -0.329 3.632 3.960 0.001 0.000 0.260 81 G HA3 -0.329 3.632 3.960 0.001 0.000 0.260 81 G C 0.114 175.171 174.900 0.262 0.000 0.977 81 G CA 0.411 45.585 45.100 0.123 0.000 0.641 81 G HN 0.428 nan 8.290 nan 0.000 0.533 82 Q N 0.677 120.615 119.800 0.231 0.000 2.312 82 Q HA 0.419 4.760 4.340 0.001 0.000 0.263 82 Q C -2.603 173.416 176.000 0.031 0.000 0.995 82 Q CA -1.991 53.918 55.803 0.176 0.000 0.853 82 Q CB 2.629 31.410 28.738 0.072 0.000 1.300 82 Q HN 0.288 nan 8.270 nan 0.000 0.448 83 P HA -0.004 nan 4.420 nan 0.000 0.271 83 P C 0.486 177.577 177.300 -0.349 0.000 1.226 83 P CA 0.118 62.855 63.100 -0.605 0.000 0.765 83 P CB 0.740 32.129 31.700 -0.519 0.000 0.835 84 V N -0.980 118.681 119.914 -0.422 0.000 3.502 84 V HA 0.465 4.586 4.120 0.001 0.000 0.288 84 V C 0.003 175.897 176.094 -0.335 0.000 1.461 84 V CA 0.268 62.357 62.300 -0.352 0.000 1.029 84 V CB 0.174 31.722 31.823 -0.457 0.000 0.843 84 V HN 0.362 nan 8.190 nan 0.000 0.438 85 D N 0.323 120.523 120.400 -0.334 0.000 2.722 85 D HA 0.389 5.029 4.640 0.001 0.000 0.231 85 D C -1.653 174.534 176.300 -0.188 0.000 1.218 85 D CA -0.286 53.604 54.000 -0.183 0.000 0.753 85 D CB 2.621 43.377 40.800 -0.073 0.000 1.471 85 D HN 0.294 nan 8.370 nan 0.000 0.455 86 K N 2.005 122.337 120.400 -0.113 0.000 2.507 86 K HA 0.629 4.949 4.320 0.001 0.000 0.251 86 K C -1.680 174.882 176.600 -0.062 0.000 0.943 86 K CA -0.691 55.535 56.287 -0.101 0.000 0.794 86 K CB 1.727 34.175 32.500 -0.086 0.000 1.188 86 K HN 0.155 nan 8.250 nan 0.000 0.428 87 V N 4.267 124.145 119.914 -0.061 0.000 2.409 87 V HA 0.336 4.456 4.120 0.001 0.000 0.291 87 V C -0.474 175.599 176.094 -0.034 0.000 1.020 87 V CA -0.951 61.320 62.300 -0.048 0.000 0.848 87 V CB 1.643 33.428 31.823 -0.063 0.000 0.990 87 V HN 0.514 nan 8.190 nan 0.000 0.430 88 V N 4.749 124.651 119.914 -0.019 0.000 2.383 88 V HA 0.871 4.992 4.120 0.001 0.000 0.275 88 V C 0.782 176.881 176.094 0.009 0.000 1.036 88 V CA 0.607 62.906 62.300 -0.001 0.000 0.889 88 V CB 0.432 32.259 31.823 0.007 0.000 0.985 88 V HN 1.348 nan 8.190 nan 0.000 0.459 89 G N 4.254 113.069 108.800 0.025 0.000 2.756 89 G HA2 -0.157 3.804 3.960 0.001 0.000 0.678 89 G HA3 -0.157 3.804 3.960 0.001 0.000 0.678 89 G C -0.602 174.340 174.900 0.071 0.000 1.349 89 G CA -0.448 44.689 45.100 0.060 0.000 0.847 89 G HN 1.069 nan 8.290 nan 0.000 0.548 90 F N 1.610 121.550 119.950 -0.018 0.000 2.608 90 F HA 0.473 5.001 4.527 0.002 0.000 0.380 90 F C 0.797 176.584 175.800 -0.022 0.000 1.083 90 F CA 0.597 58.585 58.000 -0.019 0.000 1.266 90 F CB 0.500 39.487 39.000 -0.021 0.000 1.076 90 F HN 0.581 nan 8.300 nan 0.000 0.574 91 Q N 7.285 126.596 119.800 -0.816 0.000 2.421 91 Q HA 0.399 4.740 4.340 0.001 0.000 0.280 91 Q C -2.576 172.884 176.000 -0.899 0.000 1.085 91 Q CA -2.026 53.411 55.803 -0.610 0.000 0.807 91 Q CB 1.933 30.495 28.738 -0.292 0.000 1.405 91 Q HN 0.401 nan 8.270 nan 0.000 0.419 92 P HA 0.055 nan 4.420 nan 0.000 0.272 92 P C 0.328 177.498 177.300 -0.217 0.000 1.240 92 P CA -0.132 62.801 63.100 -0.279 0.000 0.791 92 P CB 1.303 32.963 31.700 -0.067 0.000 0.978 93 K N 1.346 121.667 120.400 -0.132 0.000 2.063 93 K HA -0.237 4.084 4.320 0.001 0.000 0.208 93 K C 2.214 178.780 176.600 -0.055 0.000 1.048 93 K CA 2.346 58.583 56.287 -0.085 0.000 0.928 93 K CB -0.514 31.971 32.500 -0.026 0.000 0.713 93 K HN 0.537 nan 8.250 nan 0.000 0.442 94 E N 1.231 121.410 120.200 -0.035 0.000 2.110 94 E HA -0.223 4.128 4.350 0.001 0.000 0.193 94 E C 1.630 178.209 176.600 -0.034 0.000 0.988 94 E CA 1.755 58.146 56.400 -0.016 0.000 0.804 94 E CB -0.877 28.820 29.700 -0.006 0.000 0.745 94 E HN 0.446 nan 8.360 nan 0.000 0.458 95 N N 0.255 118.919 118.700 -0.061 0.000 2.120 95 N HA -0.047 4.694 4.740 0.001 0.000 0.188 95 N C 1.911 177.371 175.510 -0.083 0.000 1.024 95 N CA 1.394 54.402 53.050 -0.070 0.000 0.852 95 N CB -0.296 38.137 38.487 -0.089 0.000 1.003 95 N HN 0.452 nan 8.380 nan 0.000 0.424 96 L N 0.250 121.405 121.223 -0.113 0.000 2.056 96 L HA -0.052 4.289 4.340 0.001 0.000 0.207 96 L C 2.347 179.133 176.870 -0.139 0.000 1.078 96 L CA 1.026 55.788 54.840 -0.131 0.000 0.749 96 L CB -0.562 41.401 42.059 -0.160 0.000 0.901 96 L HN 0.130 nan 8.230 nan 0.000 0.433 97 A N 0.464 123.222 122.820 -0.103 0.000 1.908 97 A HA -0.267 4.053 4.320 0.001 0.000 0.218 97 A C 2.423 179.994 177.584 -0.021 0.000 1.181 97 A CA 2.207 54.206 52.037 -0.062 0.000 0.627 97 A CB -0.875 18.187 19.000 0.102 0.000 0.818 97 A HN 0.455 nan 8.150 nan 0.000 0.445 98 E N -0.706 119.482 120.200 -0.020 0.000 2.110 98 E HA -0.042 4.309 4.350 0.001 0.000 0.193 98 E C 2.023 178.599 176.600 -0.041 0.000 0.988 98 E CA 1.547 57.936 56.400 -0.019 0.000 0.804 98 E CB -1.093 28.592 29.700 -0.026 0.000 0.745 98 E HN 0.422 nan 8.360 nan 0.000 0.458 99 V N 0.729 120.613 119.914 -0.050 0.000 2.307 99 V HA -0.181 3.939 4.120 0.001 0.000 0.245 99 V C 2.750 178.852 176.094 0.014 0.000 1.045 99 V CA 1.656 63.941 62.300 -0.025 0.000 1.024 99 V CB -0.445 31.365 31.823 -0.023 0.000 0.651 99 V HN 0.544 nan 8.190 nan 0.000 0.449 100 L N -0.147 121.044 121.223 -0.054 0.000 2.012 100 L HA -0.214 4.126 4.340 0.001 0.000 0.210 100 L C 2.375 179.260 176.870 0.026 0.000 1.073 100 L CA 1.685 56.497 54.840 -0.047 0.000 0.748 100 L CB -0.823 41.054 42.059 -0.304 0.000 0.891 100 L HN 0.324 nan 8.230 nan 0.000 0.431 101 D N 0.124 120.540 120.400 0.027 0.000 2.182 101 D HA -0.171 4.470 4.640 0.001 0.000 0.201 101 D C 2.142 178.417 176.300 -0.041 0.000 0.986 101 D CA 1.023 55.055 54.000 0.052 0.000 0.847 101 D CB -0.093 40.743 40.800 0.061 0.000 0.942 101 D HN 0.241 nan 8.370 nan 0.000 0.467 102 K N -0.217 120.088 120.400 -0.158 0.000 2.280 102 K HA -0.100 4.221 4.320 0.001 0.000 0.202 102 K C 0.989 177.319 176.600 -0.450 0.000 1.047 102 K CA 0.824 56.901 56.287 -0.350 0.000 0.942 102 K CB 0.049 32.211 32.500 -0.564 0.000 0.739 102 K HN 0.414 nan 8.250 nan 0.000 0.457 103 H N -0.839 118.230 119.070 -0.002 0.000 2.672 103 H HA 0.215 4.772 4.556 0.001 0.000 0.277 103 H C 0.627 175.965 175.328 0.017 0.000 1.074 103 H CA -0.101 55.947 56.048 0.000 0.000 1.173 103 H CB 0.462 30.215 29.762 -0.015 0.000 1.558 103 H HN 0.024 nan 8.280 nan 0.000 0.539 104 L N 0.000 121.277 121.223 0.089 0.000 2.949 104 L HA 0.000 4.341 4.340 0.001 0.000 0.249 104 L CA 0.000 54.893 54.840 0.088 0.000 0.813 104 L CB 0.000 42.127 42.059 0.113 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502