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 1sv3_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 0.000 174.704 174.600 0.174 0.000 1.055 1 S CA 0.000 58.228 58.200 0.047 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 2 L N 1.451 122.797 121.223 0.206 0.000 2.042 2 L HA 0.121 4.461 4.340 -0.000 0.000 0.210 2 L C 2.123 179.139 176.870 0.244 0.000 1.076 2 L CA 1.791 56.809 54.840 0.297 0.000 0.749 2 L CB -0.976 41.230 42.059 0.245 0.000 0.893 2 L HN 0.821 nan 8.230 nan 0.000 0.432 3 L N -1.070 120.241 121.223 0.147 0.000 2.093 3 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 3 L C 2.466 179.404 176.870 0.113 0.000 1.085 3 L CA 1.328 56.232 54.840 0.107 0.000 0.755 3 L CB -0.439 41.659 42.059 0.065 0.000 0.904 3 L HN 0.349 nan 8.230 nan 0.000 0.435 4 E N -0.533 119.728 120.200 0.103 0.000 2.072 4 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 4 E C 1.981 178.743 176.600 0.270 0.000 0.985 4 E CA 1.006 57.472 56.400 0.110 0.000 0.801 4 E CB -0.107 29.523 29.700 -0.116 0.000 0.750 4 E HN 0.285 nan 8.360 nan 0.000 0.452 5 F N 1.313 121.354 119.950 0.150 0.000 2.161 5 F HA -0.084 4.443 4.527 0.000 0.000 0.300 5 F C 2.076 177.943 175.800 0.111 0.000 1.089 5 F CA 1.696 59.797 58.000 0.169 0.000 1.282 5 F CB -0.813 38.317 39.000 0.216 0.000 1.010 5 F HN -0.037 nan 8.300 nan 0.000 0.485 6 G N -0.126 108.705 108.800 0.052 0.000 2.422 6 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 6 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 6 G C 1.786 176.676 174.900 -0.017 0.000 1.146 6 G CA 0.854 45.915 45.100 -0.066 0.000 0.769 6 G HN 0.431 nan 8.290 nan 0.000 0.547 7 K N -0.316 120.123 120.400 0.065 0.000 2.057 7 K HA 0.070 4.390 4.320 -0.000 0.000 0.206 7 K C 2.420 179.087 176.600 0.111 0.000 1.050 7 K CA 1.056 57.396 56.287 0.089 0.000 0.935 7 K CB -0.263 32.312 32.500 0.124 0.000 0.715 7 K HN 0.300 nan 8.250 nan 0.000 0.439 8 M N 0.894 120.584 119.600 0.150 0.000 2.080 8 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 8 M C 1.909 178.223 176.300 0.023 0.000 1.068 8 M CA 1.634 57.005 55.300 0.120 0.000 1.109 8 M CB -0.119 32.539 32.600 0.097 0.000 1.342 8 M HN 0.213 nan 8.290 nan 0.000 0.405 9 I N 0.074 120.598 120.570 -0.078 0.000 2.163 9 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 9 I C 2.321 178.401 176.117 -0.061 0.000 1.085 9 I CA 1.005 62.219 61.300 -0.144 0.000 1.347 9 I CB -0.528 37.259 38.000 -0.354 0.000 1.044 9 I HN 0.370 nan 8.210 nan 0.000 0.408 10 L N 0.902 122.106 121.223 -0.031 0.000 2.017 10 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 10 L C 2.342 179.221 176.870 0.014 0.000 1.073 10 L CA 1.884 56.722 54.840 -0.003 0.000 0.745 10 L CB -0.639 41.423 42.059 0.005 0.000 0.894 10 L HN 0.184 nan 8.230 nan 0.000 0.432 11 E N -0.715 119.508 120.200 0.038 0.000 2.085 11 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 11 E C 2.083 178.707 176.600 0.041 0.000 0.994 11 E CA 1.478 57.910 56.400 0.053 0.000 0.801 11 E CB -0.053 29.707 29.700 0.100 0.000 0.743 11 E HN 0.495 nan 8.360 nan 0.000 0.453 12 E N -0.347 119.874 120.200 0.034 0.000 2.046 12 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 12 E C 2.071 178.685 176.600 0.022 0.000 0.982 12 E CA 1.883 58.300 56.400 0.028 0.000 0.800 12 E CB 0.054 29.767 29.700 0.021 0.000 0.756 12 E HN 0.329 nan 8.360 nan 0.000 0.449 13 T N -3.566 110.997 114.554 0.014 0.000 2.990 13 T HA 0.424 4.774 4.350 -0.000 0.000 0.249 13 T C 1.001 175.695 174.700 -0.010 0.000 1.039 13 T CA 0.420 62.527 62.100 0.012 0.000 1.036 13 T CB 0.188 69.075 68.868 0.032 0.000 0.994 13 T HN 0.350 nan 8.240 nan 0.000 0.489 17 L N 2.466 123.660 121.223 -0.048 0.000 2.410 17 L HA 0.138 4.478 4.340 -0.000 0.000 0.273 17 L C 1.592 178.463 176.870 0.002 0.000 1.144 17 L CA 0.095 54.923 54.840 -0.021 0.000 0.863 17 L CB 0.980 43.025 42.059 -0.023 0.000 1.140 17 L HN 0.976 nan 8.230 nan 0.000 0.463 18 A N 5.438 128.269 122.820 0.018 0.000 1.917 18 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 18 A C 0.993 178.609 177.584 0.053 0.000 1.182 18 A CA 1.206 53.268 52.037 0.041 0.000 0.633 18 A CB -0.403 18.563 19.000 -0.056 0.000 0.819 18 A HN 0.619 nan 8.150 nan 0.000 0.448 19 I N 0.405 120.995 120.570 0.033 0.000 2.339 19 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 19 I C -1.769 174.353 176.117 0.009 0.000 0.994 19 I CA -1.705 59.616 61.300 0.035 0.000 1.191 19 I CB 2.112 40.137 38.000 0.042 0.000 1.343 19 I HN 0.116 nan 8.210 nan 0.000 0.458 20 P HA 0.172 nan 4.420 nan 0.000 0.274 20 P C 0.771 178.069 177.300 -0.004 0.000 1.352 20 P CA 0.074 63.181 63.100 0.011 0.000 0.947 20 P CB 0.703 32.409 31.700 0.010 0.000 1.437 21 S N -0.474 115.175 115.700 -0.085 0.000 2.402 21 S HA -0.060 4.410 4.470 -0.000 0.000 0.229 21 S C 0.673 175.037 174.600 -0.393 0.000 1.021 21 S CA 1.113 59.156 58.200 -0.262 0.000 0.974 21 S CB -0.557 62.309 63.200 -0.558 0.000 0.800 21 S HN 0.296 nan 8.310 nan 0.000 0.484 22 Y N 0.037 120.310 120.300 -0.046 0.000 2.675 22 Y HA 0.266 4.816 4.550 -0.000 0.000 0.248 22 Y C 1.849 177.774 175.900 0.041 0.000 1.161 22 Y CA -0.303 57.736 58.100 -0.102 0.000 1.203 22 Y CB 0.105 38.306 38.460 -0.431 0.000 1.262 22 Y HN 0.245 nan 8.280 nan 0.000 0.544 23 S N -1.148 114.661 115.700 0.182 0.000 2.503 23 S HA 0.024 4.494 4.470 -0.000 0.000 0.217 23 S C 1.101 175.820 174.600 0.197 0.000 0.999 23 S CA 0.563 58.877 58.200 0.189 0.000 0.914 23 S CB -0.109 63.168 63.200 0.130 0.000 0.782 23 S HN 0.209 nan 8.310 nan 0.000 0.520 24 S N -0.519 115.294 115.700 0.190 0.000 3.041 24 S HA 0.328 4.798 4.470 -0.000 0.000 0.250 24 S C -0.736 173.989 174.600 0.209 0.000 0.898 24 S CA -0.741 57.559 58.200 0.167 0.000 1.100 24 S CB -0.769 62.474 63.200 0.073 0.000 1.149 24 S HN 0.409 nan 8.310 nan 0.000 0.540 25 Y N 2.844 123.212 120.300 0.114 0.000 2.327 25 Y HA 0.541 5.091 4.550 -0.000 0.000 0.336 25 Y C 1.099 177.035 175.900 0.059 0.000 1.035 25 Y CA 1.237 59.378 58.100 0.069 0.000 1.165 25 Y CB 0.454 38.927 38.460 0.022 0.000 1.181 25 Y HN 0.735 nan 8.280 nan 0.000 0.494 26 G N 3.304 111.958 108.800 -0.244 0.000 2.574 26 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.282 26 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.282 26 G C 0.795 175.690 174.900 -0.008 0.000 1.257 26 G CA 0.023 44.911 45.100 -0.353 0.000 0.956 26 G HN 0.842 nan 8.290 nan 0.000 0.560 27 c N -1.408 117.176 118.600 -0.028 0.000 2.590 27 c HA 0.386 4.956 4.570 -0.000 0.000 0.272 27 c C 1.986 175.893 174.090 -0.305 0.000 1.338 27 c CA 1.407 57.673 56.329 -0.104 0.000 1.746 27 c CB -1.028 41.365 42.510 -0.195 0.000 2.020 27 c HN 0.494 nan 8.230 nan 0.000 0.531 28 Y N -1.507 118.921 120.300 0.213 0.000 2.426 28 Y HA 0.271 4.821 4.550 -0.000 0.000 0.249 28 Y C 1.191 177.259 175.900 0.280 0.000 1.103 28 Y CA -0.369 57.877 58.100 0.243 0.000 1.256 28 Y CB -0.087 38.532 38.460 0.266 0.000 1.208 28 Y HN 0.101 nan 8.280 nan 0.000 0.519 29 c N 1.681 120.531 118.600 0.417 0.000 2.349 29 c HA 0.558 5.128 4.570 -0.000 0.000 0.348 29 c C 1.578 175.900 174.090 0.387 0.000 1.223 29 c CA 0.274 56.855 56.329 0.421 0.000 1.746 29 c CB -0.408 42.368 42.510 0.444 0.000 2.360 29 c HN 0.905 nan 8.230 nan 0.000 0.533 30 G N 2.284 111.321 108.800 0.394 0.000 2.176 30 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 30 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 30 G C -0.150 175.074 174.900 0.540 0.000 0.979 30 G CA 0.389 45.727 45.100 0.397 0.000 0.641 30 G HN 0.856 nan 8.290 nan 0.000 0.530 31 W N 0.157 121.564 121.300 0.178 0.000 0.537 31 W HA 0.434 5.094 4.660 0.000 0.000 0.325 31 W C 0.940 177.511 176.519 0.087 0.000 0.896 31 W CA -0.426 56.996 57.345 0.129 0.000 0.932 31 W CB -0.440 29.083 29.460 0.105 0.000 0.944 31 W HN 0.669 nan 8.180 nan 0.000 0.517 32 G N 0.730 109.631 108.800 0.168 0.000 2.597 32 G HA2 0.390 4.350 3.960 -0.000 0.000 0.283 32 G HA3 0.390 4.350 3.960 -0.000 0.000 0.283 32 G C 0.944 175.797 174.900 -0.079 0.000 1.319 32 G CA 1.021 46.163 45.100 0.070 0.000 1.054 32 G HN 1.067 nan 8.290 nan 0.000 0.583 33 G N -1.358 107.386 108.800 -0.093 0.000 4.386 33 G HA2 0.118 4.078 3.960 -0.000 0.000 0.185 33 G HA3 0.118 4.078 3.960 -0.000 0.000 0.185 33 G C 0.234 175.159 174.900 0.042 0.000 1.725 33 G CA 0.707 45.783 45.100 -0.039 0.000 0.941 33 G HN 1.171 nan 8.290 nan 0.000 0.315 34 K N -0.168 120.159 120.400 -0.121 0.000 2.499 34 K HA 0.657 4.977 4.320 -0.000 0.000 0.277 34 K C 0.187 176.786 176.600 -0.001 0.000 1.025 34 K CA 0.009 56.329 56.287 0.054 0.000 0.900 34 K CB 2.055 34.588 32.500 0.055 0.000 1.494 34 K HN 2.101 nan 8.250 nan 0.000 0.442 35 G N 0.049 108.933 108.800 0.141 0.000 2.712 35 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.683 35 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.683 35 G C -1.048 173.979 174.900 0.212 0.000 1.320 35 G CA -0.476 44.697 45.100 0.121 0.000 0.847 35 G HN 0.627 nan 8.290 nan 0.000 0.553 36 T N 3.539 118.152 114.554 0.097 0.000 2.749 36 T HA 0.543 4.893 4.350 -0.000 0.000 0.295 36 T C -1.918 172.808 174.700 0.043 0.000 0.936 36 T CA -0.328 61.789 62.100 0.029 0.000 1.060 36 T CB 1.251 70.105 68.868 -0.024 0.000 0.904 36 T HN 0.517 nan 8.240 nan 0.000 0.500 37 P HA 0.066 nan 4.420 nan 0.000 0.265 37 P C 0.774 178.002 177.300 -0.121 0.000 1.187 37 P CA -0.283 62.840 63.100 0.039 0.000 0.766 37 P CB 0.618 32.281 31.700 -0.062 0.000 0.820 38 K N 1.700 121.932 120.400 -0.279 0.000 2.155 38 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 38 K C 0.698 177.062 176.600 -0.393 0.000 1.052 38 K CA 1.535 57.487 56.287 -0.558 0.000 0.948 38 K CB -0.467 31.183 32.500 -1.416 0.000 0.728 38 K HN 0.695 nan 8.250 nan 0.000 0.448 39 D N -3.380 116.886 120.400 -0.224 0.000 2.851 39 D HA 0.239 4.879 4.640 -0.000 0.000 0.339 39 D C 0.506 176.816 176.300 0.017 0.000 1.347 39 D CA -0.038 53.928 54.000 -0.057 0.000 0.888 39 D CB 0.062 40.883 40.800 0.035 0.000 1.431 39 D HN -0.156 nan 8.370 nan 0.000 0.509 40 A N -0.308 122.546 122.820 0.057 0.000 1.933 40 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 40 A C 1.955 179.607 177.584 0.114 0.000 1.175 40 A CA 2.550 54.627 52.037 0.067 0.000 0.628 40 A CB -1.290 17.751 19.000 0.068 0.000 0.814 40 A HN 0.598 nan 8.150 nan 0.000 0.444 41 T N -0.257 114.393 114.554 0.160 0.000 2.708 41 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 41 T C 1.750 176.603 174.700 0.255 0.000 1.037 41 T CA 1.687 63.917 62.100 0.217 0.000 1.146 41 T CB -0.402 68.493 68.868 0.046 0.000 0.865 41 T HN 0.556 nan 8.240 nan 0.000 0.435 42 D N 0.715 121.263 120.400 0.246 0.000 2.144 42 D HA -0.057 4.583 4.640 -0.000 0.000 0.199 42 D C 2.336 178.774 176.300 0.231 0.000 0.984 42 D CA 0.944 55.115 54.000 0.285 0.000 0.834 42 D CB -0.066 40.830 40.800 0.160 0.000 0.955 42 D HN 0.273 nan 8.370 nan 0.000 0.465 43 R N -0.544 120.030 120.500 0.123 0.000 2.115 43 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 43 R C 2.571 178.933 176.300 0.104 0.000 1.111 43 R CA 0.982 57.124 56.100 0.069 0.000 0.976 43 R CB -0.494 29.801 30.300 -0.008 0.000 0.870 43 R HN 0.300 nan 8.270 nan 0.000 0.445 44 c N -0.189 118.467 118.600 0.094 0.000 2.413 44 c HA -0.161 4.409 4.570 -0.000 0.000 0.276 44 c C 2.871 176.973 174.090 0.020 0.000 1.248 44 c CA 0.377 56.692 56.329 -0.024 0.000 1.742 44 c CB -0.813 41.606 42.510 -0.152 0.000 2.017 44 c HN 0.612 nan 8.230 nan 0.000 0.481 45 c N -0.337 118.386 118.600 0.204 0.000 2.450 45 c HA -0.049 4.521 4.570 -0.000 0.000 0.279 45 c C 2.390 176.601 174.090 0.203 0.000 1.335 45 c CA 0.478 56.969 56.329 0.271 0.000 1.749 45 c CB -1.674 41.093 42.510 0.428 0.000 1.963 45 c HN 0.676 nan 8.230 nan 0.000 0.501 46 F N 1.799 121.736 119.950 -0.022 0.000 2.095 46 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 46 F C 2.237 177.922 175.800 -0.192 0.000 1.104 46 F CA 1.896 59.712 58.000 -0.307 0.000 1.232 46 F CB -0.403 38.239 39.000 -0.596 0.000 0.987 46 F HN 0.020 nan 8.300 nan 0.000 0.475 47 V N 0.365 120.274 119.914 -0.008 0.000 2.407 47 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 47 V C 2.531 178.512 176.094 -0.188 0.000 1.055 47 V CA 2.275 64.516 62.300 -0.099 0.000 1.049 47 V CB -1.080 30.739 31.823 -0.006 0.000 0.662 47 V HN 0.540 nan 8.190 nan 0.000 0.455 48 H N 0.176 119.088 119.070 -0.264 0.000 2.321 48 H HA -0.183 4.373 4.556 0.000 0.000 0.300 48 H C 2.116 177.174 175.328 -0.450 0.000 1.087 48 H CA 2.016 57.831 56.048 -0.388 0.000 1.319 48 H CB 0.092 29.629 29.762 -0.375 0.000 1.379 48 H HN 0.400 nan 8.280 nan 0.000 0.501 49 D N 0.030 120.219 120.400 -0.351 0.000 2.117 49 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 49 D C 2.539 178.639 176.300 -0.334 0.000 0.987 49 D CA 1.067 54.872 54.000 -0.325 0.000 0.829 49 D CB -0.704 39.984 40.800 -0.187 0.000 0.961 49 D HN 0.363 nan 8.370 nan 0.000 0.460 50 c N 0.091 118.436 118.600 -0.424 0.000 2.429 50 c HA -0.123 4.447 4.570 -0.000 0.000 0.277 50 c C 3.027 176.983 174.090 -0.222 0.000 1.262 50 c CA 0.032 56.156 56.329 -0.341 0.000 1.733 50 c CB -0.973 41.305 42.510 -0.386 0.000 2.010 50 c HN 0.483 nan 8.230 nan 0.000 0.483 51 c N -0.049 118.403 118.600 -0.247 0.000 2.413 51 c HA -0.149 4.421 4.570 -0.000 0.000 0.276 51 c C 2.659 176.703 174.090 -0.077 0.000 1.236 51 c CA 1.074 57.294 56.329 -0.182 0.000 1.735 51 c CB -1.485 40.887 42.510 -0.229 0.000 2.031 51 c HN 0.652 nan 8.230 nan 0.000 0.474 52 Y N 1.083 121.178 120.300 -0.342 0.000 2.274 52 Y HA 0.026 4.575 4.550 -0.000 0.000 0.290 52 Y C 2.700 178.484 175.900 -0.193 0.000 1.145 52 Y CA 1.314 59.244 58.100 -0.283 0.000 1.203 52 Y CB -1.528 36.738 38.460 -0.323 0.000 0.984 52 Y HN 0.445 nan 8.280 nan 0.000 0.533 53 G N -0.230 108.553 108.800 -0.027 0.000 2.471 53 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 53 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 53 G C 1.494 176.357 174.900 -0.062 0.000 1.125 53 G CA 0.610 45.674 45.100 -0.060 0.000 0.775 53 G HN 0.313 nan 8.290 nan 0.000 0.548 54 N N 0.292 118.953 118.700 -0.064 0.000 2.512 54 N HA 0.023 4.763 4.740 -0.000 0.000 0.183 54 N C 0.737 176.213 175.510 -0.057 0.000 1.073 54 N CA 0.461 53.475 53.050 -0.060 0.000 0.911 54 N CB 0.120 38.570 38.487 -0.062 0.000 0.964 54 N HN 0.302 nan 8.380 nan 0.000 0.447 55 L N 1.770 122.955 121.223 -0.063 0.000 2.784 55 L HA 0.359 4.699 4.340 -0.000 0.000 0.241 55 L C -2.215 174.607 176.870 -0.080 0.000 1.352 55 L CA -1.499 53.296 54.840 -0.076 0.000 0.911 55 L CB 0.932 42.930 42.059 -0.102 0.000 1.227 55 L HN -0.188 nan 8.230 nan 0.000 0.501 68 P HA -0.058 nan 4.420 nan 0.000 0.220 68 P C 1.258 178.450 177.300 -0.180 0.000 1.148 68 P CA 1.081 63.914 63.100 -0.444 0.000 0.803 68 P CB 0.590 31.468 31.700 -1.370 0.000 0.782 69 K N -0.314 120.030 120.400 -0.093 0.000 2.097 69 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 69 K C 2.073 178.697 176.600 0.040 0.000 1.050 69 K CA 1.964 58.275 56.287 0.039 0.000 0.938 69 K CB -0.242 32.291 32.500 0.055 0.000 0.718 69 K HN 0.256 nan 8.250 nan 0.000 0.442 70 S N -0.413 115.289 115.700 0.004 0.000 2.539 70 S HA 0.013 4.483 4.470 -0.000 0.000 0.226 70 S C 0.462 175.059 174.600 -0.006 0.000 1.054 70 S CA -0.381 57.824 58.200 0.007 0.000 0.910 70 S CB 0.148 63.351 63.200 0.005 0.000 0.818 70 S HN 0.037 nan 8.310 nan 0.000 0.490 71 D N 2.673 123.066 120.400 -0.012 0.000 2.417 71 D HA 0.205 4.845 4.640 -0.000 0.000 0.250 71 D C -0.264 176.035 176.300 -0.002 0.000 1.166 71 D CA 0.201 54.200 54.000 -0.002 0.000 0.881 71 D CB 0.585 41.384 40.800 -0.001 0.000 1.164 71 D HN 0.277 nan 8.370 nan 0.000 0.467 72 R N 3.012 123.496 120.500 -0.026 0.000 2.368 72 R HA 0.370 4.710 4.340 -0.000 0.000 0.302 72 R C -0.540 175.742 176.300 -0.031 0.000 1.002 72 R CA -0.749 55.283 56.100 -0.112 0.000 0.929 72 R CB 1.081 31.327 30.300 -0.090 0.000 1.073 72 R HN 0.464 nan 8.270 nan 0.000 0.464 73 Y N -0.874 119.470 120.300 0.074 0.000 2.630 73 Y HA 0.607 5.157 4.550 0.000 0.000 0.337 73 Y C -0.681 175.293 175.900 0.123 0.000 1.051 73 Y CA -1.523 56.626 58.100 0.082 0.000 1.121 73 Y CB 1.015 39.524 38.460 0.081 0.000 1.299 73 Y HN 0.068 nan 8.280 nan 0.000 0.498 74 K N 1.608 122.228 120.400 0.367 0.000 2.207 74 K HA 0.422 4.742 4.320 -0.000 0.000 0.255 74 K C -1.571 175.259 176.600 0.383 0.000 0.941 74 K CA -0.678 55.764 56.287 0.259 0.000 0.825 74 K CB 2.085 34.651 32.500 0.111 0.000 1.119 74 K HN 0.971 nan 8.250 nan 0.000 0.430 75 Y N -1.064 119.345 120.300 0.183 0.000 2.597 75 Y HA 0.606 5.156 4.550 0.000 0.000 0.340 75 Y C -0.845 175.110 175.900 0.091 0.000 1.097 75 Y CA -1.228 56.954 58.100 0.137 0.000 1.037 75 Y CB 1.500 40.063 38.460 0.173 0.000 1.305 75 Y HN 0.548 nan 8.280 nan 0.000 0.463 76 K N 1.059 121.544 120.400 0.142 0.000 2.372 76 K HA 0.723 5.043 4.320 -0.000 0.000 0.251 76 K C -1.243 175.446 176.600 0.149 0.000 1.055 76 K CA -1.382 54.924 56.287 0.032 0.000 0.879 76 K CB 2.058 34.569 32.500 0.020 0.000 1.384 76 K HN 0.610 nan 8.250 nan 0.000 0.465 77 R N 0.920 121.472 120.500 0.086 0.000 2.437 77 R HA 0.399 4.739 4.340 -0.000 0.000 0.310 77 R C -1.218 175.116 176.300 0.057 0.000 0.955 77 R CA -0.885 55.272 56.100 0.095 0.000 0.851 77 R CB 1.821 32.171 30.300 0.084 0.000 1.161 77 R HN 0.446 nan 8.270 nan 0.000 0.446 78 V N 5.827 125.774 119.914 0.054 0.000 2.304 78 V HA 0.221 4.341 4.120 -0.000 0.000 0.278 78 V C 0.218 176.331 176.094 0.032 0.000 1.018 78 V CA -0.590 61.732 62.300 0.036 0.000 0.814 78 V CB 0.598 32.440 31.823 0.032 0.000 1.021 78 V HN 0.880 nan 8.190 nan 0.000 0.440 79 N N 4.412 123.128 118.700 0.027 0.000 1.517 79 N HA -0.181 4.559 4.740 -0.000 0.000 0.179 79 N C 1.242 176.771 175.510 0.031 0.000 0.833 79 N CA 1.411 54.476 53.050 0.024 0.000 1.150 79 N CB -1.257 37.243 38.487 0.021 0.000 1.449 79 N HN 0.766 nan 8.380 nan 0.000 0.448 80 G N 0.045 108.864 108.800 0.032 0.000 3.192 80 G HA2 0.563 4.523 3.960 -0.000 0.000 0.239 80 G HA3 0.563 4.523 3.960 -0.000 0.000 0.239 80 G C 0.236 175.164 174.900 0.046 0.000 1.084 80 G CA 0.911 46.035 45.100 0.039 0.000 0.784 80 G HN 0.804 nan 8.290 nan 0.000 0.540 81 A N 0.577 123.422 122.820 0.041 0.000 2.401 81 A HA 0.613 4.933 4.320 -0.000 0.000 0.259 81 A C 0.039 177.662 177.584 0.064 0.000 1.103 81 A CA -0.285 51.776 52.037 0.039 0.000 0.789 81 A CB 0.298 19.314 19.000 0.026 0.000 1.035 81 A HN 0.252 nan 8.150 nan 0.000 0.491 82 I N 2.342 122.945 120.570 0.056 0.000 2.441 82 I HA 0.240 4.410 4.170 -0.000 0.000 0.287 82 I C -0.576 175.582 176.117 0.069 0.000 1.049 82 I CA -0.087 61.265 61.300 0.087 0.000 1.381 82 I CB 1.265 39.257 38.000 -0.013 0.000 1.409 82 I HN 0.264 nan 8.210 nan 0.000 0.523 83 V N 6.257 126.246 119.914 0.126 0.000 2.409 83 V HA 0.192 4.312 4.120 -0.000 0.000 0.290 83 V C -0.190 175.980 176.094 0.127 0.000 1.017 83 V CA -0.713 61.640 62.300 0.088 0.000 0.841 83 V CB 1.352 33.218 31.823 0.073 0.000 1.003 83 V HN 0.815 nan 8.190 nan 0.000 0.426 84 c N 4.756 123.395 118.600 0.065 0.000 2.629 84 c HA 0.271 4.841 4.570 -0.000 0.000 0.410 84 c C 0.968 175.103 174.090 0.075 0.000 1.339 84 c CA -0.429 55.941 56.329 0.068 0.000 1.810 84 c CB -1.001 41.480 42.510 -0.047 0.000 2.549 84 c HN 0.816 nan 8.230 nan 0.000 0.589 85 E N 1.558 121.827 120.200 0.114 0.000 2.318 85 E HA 0.242 4.592 4.350 -0.000 0.000 0.265 85 E C 0.044 176.684 176.600 0.067 0.000 1.069 85 E CA -0.476 55.972 56.400 0.081 0.000 0.893 85 E CB 1.040 30.791 29.700 0.085 0.000 1.076 85 E HN 0.558 nan 8.360 nan 0.000 0.414 89 T N -0.880 113.692 114.554 0.029 0.000 2.766 89 T HA 0.452 4.802 4.350 -0.000 0.000 0.295 89 T C 1.558 176.262 174.700 0.007 0.000 1.024 89 T CA 0.988 63.097 62.100 0.014 0.000 1.018 89 T CB 1.147 70.022 68.868 0.011 0.000 1.002 89 T HN 0.527 nan 8.240 nan 0.000 0.532 90 S N -0.135 115.563 115.700 -0.004 0.000 2.359 90 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 90 S C 2.292 176.879 174.600 -0.022 0.000 1.035 90 S CA 1.191 59.383 58.200 -0.014 0.000 1.018 90 S CB -0.901 62.288 63.200 -0.018 0.000 0.876 90 S HN 0.825 nan 8.310 nan 0.000 0.448 91 c N 1.646 120.233 118.600 -0.021 0.000 2.413 91 c HA -0.080 4.490 4.570 -0.000 0.000 0.276 91 c C 2.665 176.743 174.090 -0.020 0.000 1.236 91 c CA 0.703 57.012 56.329 -0.033 0.000 1.735 91 c CB -1.272 41.217 42.510 -0.035 0.000 2.031 91 c HN 0.635 nan 8.230 nan 0.000 0.474 92 E N 0.721 120.931 120.200 0.017 0.000 2.110 92 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 92 E C 1.852 178.459 176.600 0.013 0.000 0.988 92 E CA 1.118 57.562 56.400 0.072 0.000 0.804 92 E CB -0.179 29.591 29.700 0.116 0.000 0.745 92 E HN 0.612 nan 8.360 nan 0.000 0.458 93 N N 0.792 119.484 118.700 -0.014 0.000 2.120 93 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 93 N C 1.708 177.157 175.510 -0.102 0.000 1.024 93 N CA 1.086 54.104 53.050 -0.054 0.000 0.852 93 N CB -0.191 38.277 38.487 -0.032 0.000 1.003 93 N HN 0.144 nan 8.380 nan 0.000 0.424 94 R N 0.440 120.891 120.500 -0.083 0.000 2.090 94 R HA 0.150 4.490 4.340 -0.000 0.000 0.228 94 R C 2.310 178.542 176.300 -0.114 0.000 1.110 94 R CA 0.599 56.645 56.100 -0.091 0.000 0.973 94 R CB -0.272 29.985 30.300 -0.071 0.000 0.869 94 R HN 0.208 nan 8.270 nan 0.000 0.440 95 I N 0.234 120.732 120.570 -0.118 0.000 2.163 95 I HA -0.392 3.778 4.170 -0.000 0.000 0.243 95 I C 2.734 178.686 176.117 -0.274 0.000 1.085 95 I CA 1.107 62.336 61.300 -0.119 0.000 1.347 95 I CB -0.437 37.530 38.000 -0.055 0.000 1.044 95 I HN 0.325 nan 8.210 nan 0.000 0.408 96 c N 1.184 119.453 118.600 -0.553 0.000 2.429 96 c HA -0.147 4.423 4.570 -0.000 0.000 0.277 96 c C 2.845 176.650 174.090 -0.475 0.000 1.262 96 c CA 1.117 56.849 56.329 -0.994 0.000 1.733 96 c CB -0.968 40.992 42.510 -0.918 0.000 2.010 96 c HN 0.443 nan 8.230 nan 0.000 0.483 97 E N -0.054 119.977 120.200 -0.281 0.000 2.110 97 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 97 E C 2.278 178.784 176.600 -0.156 0.000 0.988 97 E CA 1.535 57.825 56.400 -0.183 0.000 0.804 97 E CB -0.721 28.903 29.700 -0.127 0.000 0.745 97 E HN 0.766 nan 8.360 nan 0.000 0.458 98 c N 1.221 119.740 118.600 -0.134 0.000 2.429 98 c HA -0.125 4.445 4.570 -0.000 0.000 0.277 98 c C 2.276 176.312 174.090 -0.091 0.000 1.262 98 c CA 0.660 56.928 56.329 -0.102 0.000 1.733 98 c CB -0.764 41.701 42.510 -0.074 0.000 2.010 98 c HN 0.385 nan 8.230 nan 0.000 0.483 99 D N 0.555 120.863 120.400 -0.153 0.000 2.117 99 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 99 D C 2.151 178.382 176.300 -0.116 0.000 0.982 99 D CA 1.008 54.860 54.000 -0.247 0.000 0.828 99 D CB -0.487 40.222 40.800 -0.152 0.000 0.967 99 D HN 0.527 nan 8.370 nan 0.000 0.464 100 K N 0.821 121.119 120.400 -0.170 0.000 2.044 100 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 100 K C 2.002 178.525 176.600 -0.129 0.000 1.049 100 K CA 1.594 57.787 56.287 -0.156 0.000 0.927 100 K CB -0.132 32.263 32.500 -0.175 0.000 0.713 100 K HN 0.043 nan 8.250 nan 0.000 0.443 101 A N 0.992 123.731 122.820 -0.134 0.000 1.908 101 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 101 A C 2.365 179.828 177.584 -0.202 0.000 1.181 101 A CA 2.034 53.989 52.037 -0.137 0.000 0.627 101 A CB -0.890 18.039 19.000 -0.119 0.000 0.818 101 A HN 0.547 nan 8.150 nan 0.000 0.445 102 A N -0.236 122.431 122.820 -0.255 0.000 1.898 102 A HA 0.183 4.503 4.320 -0.000 0.000 0.216 102 A C 2.519 179.698 177.584 -0.675 0.000 1.181 102 A CA 2.075 53.799 52.037 -0.521 0.000 0.620 102 A CB -1.038 17.612 19.000 -0.583 0.000 0.819 102 A HN 1.068 nan 8.150 nan 0.000 0.442 103 A N -0.049 122.614 122.820 -0.261 0.000 1.902 103 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 103 A C 2.128 179.647 177.584 -0.109 0.000 1.181 103 A CA 1.574 53.539 52.037 -0.120 0.000 0.623 103 A CB -0.615 18.377 19.000 -0.014 0.000 0.818 103 A HN 0.497 nan 8.150 nan 0.000 0.443 104 I N -0.996 119.503 120.570 -0.119 0.000 2.226 104 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 104 I C 2.695 178.762 176.117 -0.083 0.000 1.100 104 I CA 1.214 62.469 61.300 -0.076 0.000 1.374 104 I CB -0.403 37.554 38.000 -0.072 0.000 1.057 104 I HN 0.564 nan 8.210 nan 0.000 0.413 105 c N 0.920 119.417 118.600 -0.171 0.000 2.413 105 c HA -0.220 4.350 4.570 -0.000 0.000 0.276 105 c C 2.798 176.856 174.090 -0.054 0.000 1.248 105 c CA 0.756 56.992 56.329 -0.154 0.000 1.742 105 c CB -1.089 41.270 42.510 -0.251 0.000 2.017 105 c HN 0.424 nan 8.230 nan 0.000 0.481 106 F N 1.315 121.205 119.950 -0.099 0.000 2.134 106 F HA -0.018 4.509 4.527 0.000 0.000 0.299 106 F C 2.525 178.305 175.800 -0.034 0.000 1.097 106 F CA 1.839 59.770 58.000 -0.115 0.000 1.264 106 F CB -1.214 37.563 39.000 -0.372 0.000 1.001 106 F HN 0.181 nan 8.300 nan 0.000 0.479 107 R N 0.769 121.350 120.500 0.137 0.000 2.081 107 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 107 R C 2.133 178.476 176.300 0.071 0.000 1.131 107 R CA 1.647 57.796 56.100 0.082 0.000 0.960 107 R CB -0.809 29.517 30.300 0.042 0.000 0.856 107 R HN 0.366 nan 8.270 nan 0.000 0.436 108 Q N -0.463 119.370 119.800 0.055 0.000 2.291 108 Q HA -0.044 4.296 4.340 -0.000 0.000 0.206 108 Q C 0.349 176.391 176.000 0.069 0.000 0.976 108 Q CA 1.452 57.282 55.803 0.045 0.000 0.875 108 Q CB 0.174 28.925 28.738 0.020 0.000 0.927 108 Q HN 0.368 nan 8.270 nan 0.000 0.450 109 N N -0.626 118.139 118.700 0.108 0.000 2.200 109 N HA 0.101 4.841 4.740 -0.000 0.000 0.224 109 N C 0.787 176.399 175.510 0.172 0.000 1.179 109 N CA -0.012 53.118 53.050 0.133 0.000 0.877 109 N CB 0.559 39.134 38.487 0.147 0.000 1.072 109 N HN 0.264 nan 8.380 nan 0.000 0.519 110 L N 1.261 122.575 121.223 0.152 0.000 2.127 110 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 110 L C 2.016 178.969 176.870 0.138 0.000 1.089 110 L CA 1.396 56.322 54.840 0.144 0.000 0.757 110 L CB -0.458 41.646 42.059 0.074 0.000 0.899 110 L HN 0.377 nan 8.230 nan 0.000 0.434 111 N N -1.075 117.689 118.700 0.106 0.000 2.348 111 N HA -0.188 4.552 4.740 -0.000 0.000 0.185 111 N C 1.186 176.762 175.510 0.110 0.000 1.019 111 N CA 1.483 54.587 53.050 0.090 0.000 0.880 111 N CB -0.225 38.301 38.487 0.066 0.000 0.965 111 N HN 0.354 nan 8.380 nan 0.000 0.437 112 T N -4.812 109.828 114.554 0.143 0.000 3.084 112 T HA 0.053 4.403 4.350 -0.000 0.000 0.270 112 T C 0.020 174.846 174.700 0.210 0.000 1.008 112 T CA -0.763 61.427 62.100 0.149 0.000 0.900 112 T CB -0.610 68.332 68.868 0.124 0.000 1.084 112 T HN 0.270 nan 8.240 nan 0.000 0.538 113 Y N 2.888 123.257 120.300 0.115 0.000 2.717 113 Y HA 0.413 4.963 4.550 0.000 0.000 0.330 113 Y C 0.174 176.177 175.900 0.172 0.000 1.217 113 Y CA -0.190 57.994 58.100 0.141 0.000 1.506 113 Y CB 0.420 38.890 38.460 0.018 0.000 1.268 113 Y HN 0.222 nan 8.280 nan 0.000 0.561 114 S N 5.871 121.545 115.700 -0.043 0.000 2.605 114 S HA 0.305 4.775 4.470 -0.000 0.000 0.308 114 S C 0.514 174.998 174.600 -0.193 0.000 1.113 114 S CA -0.890 57.274 58.200 -0.059 0.000 1.049 114 S CB 0.949 64.052 63.200 -0.162 0.000 1.001 114 S HN 0.884 nan 8.310 nan 0.000 0.480 115 K N 2.913 123.303 120.400 -0.016 0.000 2.281 115 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 115 K C 1.908 178.421 176.600 -0.145 0.000 1.046 115 K CA 1.402 57.693 56.287 0.006 0.000 0.938 115 K CB -0.062 32.479 32.500 0.068 0.000 0.737 115 K HN 0.721 nan 8.250 nan 0.000 0.458 116 K N -0.254 119.975 120.400 -0.284 0.000 2.362 116 K HA -0.150 4.170 4.320 -0.000 0.000 0.200 116 K C 0.759 177.138 176.600 -0.369 0.000 1.046 116 K CA 1.263 57.352 56.287 -0.331 0.000 0.952 116 K CB -0.072 32.171 32.500 -0.429 0.000 0.753 116 K HN 0.113 nan 8.250 nan 0.000 0.466 117 Y N 1.150 121.215 120.300 -0.393 0.000 2.466 117 Y HA 0.302 4.852 4.550 -0.000 0.000 0.272 117 Y C 0.691 176.258 175.900 -0.554 0.000 1.169 117 Y CA -0.464 57.240 58.100 -0.661 0.000 1.285 117 Y CB -0.145 37.505 38.460 -1.349 0.000 1.078 117 Y HN -0.039 nan 8.280 nan 0.000 0.523 118 M N 0.399 119.895 119.600 -0.174 0.000 2.238 118 M HA 0.104 4.584 4.480 -0.000 0.000 0.347 118 M C 0.510 176.833 176.300 0.039 0.000 1.173 118 M CA 0.268 55.565 55.300 -0.006 0.000 1.147 118 M CB 0.495 33.127 32.600 0.053 0.000 1.547 118 M HN 0.166 nan 8.290 nan 0.000 0.455 119 L N 1.915 123.175 121.223 0.063 0.000 3.717 119 L HA -0.276 4.064 4.340 -0.000 0.000 0.414 119 L C -0.574 176.340 176.870 0.073 0.000 1.228 119 L CA -0.028 54.840 54.840 0.047 0.000 0.918 119 L CB -2.108 39.961 42.059 0.015 0.000 1.865 119 L HN 0.631 nan 8.230 nan 0.000 0.922 120 Y N 3.817 124.096 120.300 -0.034 0.000 2.632 120 Y HA 0.207 4.757 4.550 -0.000 0.000 0.329 120 Y C -1.085 174.808 175.900 -0.012 0.000 1.174 120 Y CA -1.881 56.200 58.100 -0.031 0.000 1.469 120 Y CB 0.548 38.976 38.460 -0.053 0.000 1.242 120 Y HN 0.030 nan 8.280 nan 0.000 0.540 121 P HA -0.001 nan 4.420 nan 0.000 0.271 121 P C -0.473 176.715 177.300 -0.186 0.000 1.216 121 P CA -0.095 62.895 63.100 -0.184 0.000 0.771 121 P CB 0.884 32.561 31.700 -0.038 0.000 0.864 125 L N 1.372 122.084 121.223 -0.851 0.000 2.612 125 L HA 0.268 4.608 4.340 -0.000 0.000 0.230 125 L C -0.247 176.528 176.870 -0.157 0.000 1.140 125 L CA 0.196 54.645 54.840 -0.652 0.000 0.896 125 L CB 0.036 41.602 42.059 -0.821 0.000 1.065 125 L HN 0.311 nan 8.230 nan 0.000 0.447 126 c N 1.245 119.795 118.600 -0.082 0.000 2.301 126 c HA 0.420 4.990 4.570 -0.000 0.000 0.313 126 c C 0.176 174.271 174.090 0.010 0.000 1.121 126 c CA -0.988 55.345 56.329 0.007 0.000 1.507 126 c CB -0.318 42.197 42.510 0.010 0.000 1.975 126 c HN 0.306 nan 8.230 nan 0.000 0.425 127 K N 1.672 122.085 120.400 0.021 0.000 2.375 127 K HA 0.857 5.177 4.320 -0.000 0.000 0.249 127 K C -0.069 176.561 176.600 0.051 0.000 0.942 127 K CA -0.313 55.997 56.287 0.038 0.000 0.806 127 K CB 1.863 34.384 32.500 0.035 0.000 1.227 127 K HN 0.928 nan 8.250 nan 0.000 0.430 128 G N 1.101 109.937 108.800 0.059 0.000 2.719 128 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 128 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 128 G C -1.201 173.759 174.900 0.099 0.000 1.201 128 G CA -0.919 44.220 45.100 0.065 0.000 0.768 128 G HN 0.430 nan 8.290 nan 0.000 0.629 129 E N -0.297 119.959 120.200 0.094 0.000 2.266 129 E HA 0.598 4.948 4.350 -0.000 0.000 0.277 129 E C -0.269 176.405 176.600 0.123 0.000 1.018 129 E CA -0.566 55.911 56.400 0.128 0.000 0.840 129 E CB 1.860 31.618 29.700 0.097 0.000 1.082 129 E HN 0.501 nan 8.360 nan 0.000 0.395 130 L N 3.525 124.860 121.223 0.187 0.000 2.372 130 L HA 0.304 4.644 4.340 -0.000 0.000 0.274 130 L C 0.161 177.178 176.870 0.245 0.000 0.988 130 L CA -0.439 54.476 54.840 0.125 0.000 0.833 130 L CB 1.203 43.240 42.059 -0.036 0.000 1.236 130 L HN 0.303 nan 8.230 nan 0.000 0.410 133 c N 0.000 118.687 118.600 0.145 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 133 c CA 0.000 56.380 56.329 0.085 0.000 1.963 133 c CB 0.000 42.461 42.510 -0.083 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568