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 1vmb_1_A DATA FIRST_RESID 5 DATA SEQUENCE KERIYESMFI IAPNVPEEER ENLVERVKKI IEERVKGKID KVERMGMRKF DATA SEQUENCE AYEIKKFNEG DYTVIYFRCD GQNLQELENF YRVTPEIIRW QTFRRFDLEK DATA SEQUENCE KERKAQR 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.614 176.600 0.024 0.000 0.988 5 K CA 0.000 56.299 56.287 0.021 0.000 0.838 5 K CB 0.000 32.508 32.500 0.014 0.000 1.064 6 E N 0.874 121.088 120.200 0.023 0.000 2.318 6 E HA 0.662 5.010 4.350 -0.002 0.000 0.265 6 E C -0.244 176.356 176.600 -0.001 0.000 1.069 6 E CA -0.759 55.662 56.400 0.035 0.000 0.893 6 E CB 0.859 30.594 29.700 0.058 0.000 1.076 6 E HN 0.511 nan 8.360 nan 0.000 0.414 7 R N 1.128 121.633 120.500 0.008 0.000 2.536 7 R HA 0.559 4.898 4.340 -0.002 0.000 0.279 7 R C -0.243 175.928 176.300 -0.215 0.000 1.001 7 R CA -0.710 55.304 56.100 -0.144 0.000 1.027 7 R CB 0.990 31.225 30.300 -0.108 0.000 1.096 7 R HN 0.520 nan 8.270 nan 0.000 0.502 8 I N 2.365 122.654 120.570 -0.468 0.000 2.404 8 I HA 0.335 4.503 4.170 -0.002 0.000 0.293 8 I C -0.933 174.747 176.117 -0.729 0.000 0.992 8 I CA -0.679 60.389 61.300 -0.387 0.000 1.149 8 I CB 1.054 38.925 38.000 -0.214 0.000 1.315 8 I HN 0.418 nan 8.210 nan 0.000 0.446 9 Y N 3.479 123.499 120.300 -0.466 0.000 2.536 9 Y HA 0.449 4.998 4.550 -0.002 0.000 0.347 9 Y C -0.072 175.595 175.900 -0.389 0.000 1.000 9 Y CA -0.860 56.918 58.100 -0.536 0.000 1.051 9 Y CB 1.883 39.712 38.460 -1.050 0.000 1.259 9 Y HN 0.486 nan 8.280 nan 0.000 0.468 10 E N 0.937 121.152 120.200 0.025 0.000 2.195 10 E HA 0.628 4.977 4.350 -0.002 0.000 0.271 10 E C -1.469 175.228 176.600 0.163 0.000 0.923 10 E CA -0.680 55.718 56.400 -0.004 0.000 0.790 10 E CB 1.822 31.531 29.700 0.015 0.000 1.155 10 E HN 0.472 nan 8.360 nan 0.000 0.402 11 S N 4.818 120.642 115.700 0.207 0.000 2.707 11 S HA 0.388 4.857 4.470 -0.002 0.000 0.303 11 S C -0.962 173.819 174.600 0.302 0.000 1.132 11 S CA -0.846 57.556 58.200 0.337 0.000 1.046 11 S CB 1.013 64.532 63.200 0.531 0.000 1.004 11 S HN 0.628 nan 8.310 nan 0.000 0.483 12 M N 6.259 126.005 119.600 0.244 0.000 2.268 12 M HA 0.567 5.045 4.480 -0.002 0.000 0.344 12 M C -1.746 174.670 176.300 0.194 0.000 1.106 12 M CA -0.840 54.553 55.300 0.156 0.000 1.010 12 M CB 0.593 33.277 32.600 0.140 0.000 1.649 12 M HN 0.688 nan 8.290 nan 0.000 0.443 13 F N 4.316 124.277 119.950 0.019 0.000 2.588 13 F HA 0.788 5.315 4.527 -0.001 0.000 0.310 13 F C -1.569 174.187 175.800 -0.073 0.000 1.082 13 F CA -1.297 56.666 58.000 -0.062 0.000 0.929 13 F CB 0.929 39.889 39.000 -0.067 0.000 1.254 13 F HN 0.413 nan 8.300 nan 0.000 0.455 14 I N 3.930 124.491 120.570 -0.016 0.000 2.436 14 I HA 0.429 4.598 4.170 -0.002 0.000 0.289 14 I C -0.722 175.421 176.117 0.044 0.000 1.010 14 I CA -0.700 60.517 61.300 -0.138 0.000 1.098 14 I CB 1.954 39.778 38.000 -0.293 0.000 1.266 14 I HN 0.567 nan 8.210 nan 0.000 0.434 15 I N 4.988 125.588 120.570 0.049 0.000 2.385 15 I HA 0.429 4.597 4.170 -0.002 0.000 0.294 15 I C 0.835 176.920 176.117 -0.053 0.000 0.988 15 I CA -0.561 60.772 61.300 0.055 0.000 1.265 15 I CB 1.629 39.687 38.000 0.097 0.000 1.388 15 I HN 0.628 nan 8.210 nan 0.000 0.480 16 A N 8.609 131.344 122.820 -0.141 0.000 2.561 16 A HA 0.160 4.479 4.320 -0.002 0.000 0.234 16 A C -1.436 175.908 177.584 -0.400 0.000 1.055 16 A CA -0.694 51.068 52.037 -0.459 0.000 0.756 16 A CB -0.367 18.305 19.000 -0.547 0.000 0.986 16 A HN 0.657 nan 8.150 nan 0.000 0.505 17 P HA -0.076 nan 4.420 nan 0.000 0.241 17 P C 0.314 177.514 177.300 -0.167 0.000 1.191 17 P CA 0.777 63.721 63.100 -0.260 0.000 0.771 17 P CB 0.001 31.580 31.700 -0.203 0.000 0.929 18 N N -0.324 118.258 118.700 -0.197 0.000 2.322 18 N HA 0.022 4.761 4.740 -0.002 0.000 0.194 18 N C -0.034 175.461 175.510 -0.025 0.000 1.126 18 N CA -0.171 52.856 53.050 -0.038 0.000 0.845 18 N CB -0.710 37.823 38.487 0.078 0.000 0.976 18 N HN -0.080 nan 8.380 nan 0.000 0.475 19 V N 2.244 122.125 119.914 -0.056 0.000 2.406 19 V HA 0.295 4.413 4.120 -0.002 0.000 0.272 19 V C -2.023 174.066 176.094 -0.008 0.000 1.043 19 V CA -1.601 60.688 62.300 -0.019 0.000 0.915 19 V CB 0.982 32.795 31.823 -0.017 0.000 0.988 19 V HN 0.050 nan 8.190 nan 0.000 0.466 20 P HA -0.009 nan 4.420 nan 0.000 0.266 20 P C 0.906 178.213 177.300 0.011 0.000 1.193 20 P CA 0.208 63.312 63.100 0.008 0.000 0.770 20 P CB 0.706 32.414 31.700 0.012 0.000 0.836 21 E N 1.946 122.152 120.200 0.010 0.000 2.110 21 E HA -0.248 4.101 4.350 -0.002 0.000 0.193 21 E C 1.278 177.891 176.600 0.021 0.000 0.988 21 E CA 1.074 57.482 56.400 0.014 0.000 0.804 21 E CB 0.047 29.754 29.700 0.011 0.000 0.745 21 E HN 0.383 nan 8.360 nan 0.000 0.458 22 E N 0.598 120.809 120.200 0.019 0.000 2.110 22 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 22 E C 1.887 178.503 176.600 0.027 0.000 0.988 22 E CA 0.965 57.378 56.400 0.022 0.000 0.804 22 E CB -0.075 29.635 29.700 0.017 0.000 0.745 22 E HN 0.449 nan 8.360 nan 0.000 0.458 23 E N 0.432 120.648 120.200 0.027 0.000 2.106 23 E HA -0.107 4.242 4.350 -0.002 0.000 0.192 23 E C 2.199 178.829 176.600 0.049 0.000 0.984 23 E CA 0.456 56.876 56.400 0.033 0.000 0.806 23 E CB -0.027 29.690 29.700 0.028 0.000 0.750 23 E HN 0.150 nan 8.360 nan 0.000 0.458 24 R N 0.980 121.510 120.500 0.049 0.000 2.083 24 R HA -0.170 4.169 4.340 -0.002 0.000 0.237 24 R C 2.196 178.550 176.300 0.089 0.000 1.137 24 R CA 1.370 57.513 56.100 0.072 0.000 0.951 24 R CB -0.285 30.047 30.300 0.053 0.000 0.851 24 R HN 0.277 nan 8.270 nan 0.000 0.434 25 E N 0.375 120.614 120.200 0.065 0.000 2.110 25 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 25 E C 1.754 178.392 176.600 0.064 0.000 0.988 25 E CA 0.885 57.325 56.400 0.065 0.000 0.804 25 E CB -0.104 29.622 29.700 0.044 0.000 0.745 25 E HN 0.326 nan 8.360 nan 0.000 0.458 26 N N 0.973 119.703 118.700 0.051 0.000 2.120 26 N HA -0.142 4.597 4.740 -0.002 0.000 0.188 26 N C 1.928 177.468 175.510 0.049 0.000 1.024 26 N CA 0.791 53.865 53.050 0.039 0.000 0.852 26 N CB -0.333 38.173 38.487 0.031 0.000 1.003 26 N HN 0.142 nan 8.380 nan 0.000 0.424 27 L N 0.239 121.514 121.223 0.087 0.000 2.046 27 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 27 L C 2.135 179.070 176.870 0.108 0.000 1.077 27 L CA 0.680 55.592 54.840 0.121 0.000 0.747 27 L CB -0.350 41.812 42.059 0.172 0.000 0.896 27 L HN -0.019 nan 8.230 nan 0.000 0.432 28 V N -0.406 119.620 119.914 0.186 0.000 2.282 28 V HA -0.290 3.829 4.120 -0.002 0.000 0.249 28 V C 2.524 178.657 176.094 0.066 0.000 1.057 28 V CA 1.751 64.194 62.300 0.239 0.000 1.032 28 V CB -0.519 31.453 31.823 0.247 0.000 0.645 28 V HN 0.454 nan 8.190 nan 0.000 0.447 29 E N 0.041 120.254 120.200 0.022 0.000 2.110 29 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 29 E C 2.384 178.909 176.600 -0.126 0.000 0.988 29 E CA 1.075 57.454 56.400 -0.036 0.000 0.804 29 E CB -0.297 29.392 29.700 -0.019 0.000 0.745 29 E HN 0.591 nan 8.360 nan 0.000 0.458 30 R N 0.294 120.699 120.500 -0.158 0.000 2.075 30 R HA -0.047 4.292 4.340 -0.002 0.000 0.232 30 R C 2.526 178.467 176.300 -0.599 0.000 1.126 30 R CA 1.009 56.918 56.100 -0.318 0.000 0.963 30 R CB -0.379 29.782 30.300 -0.232 0.000 0.858 30 R HN 0.012 nan 8.270 nan 0.000 0.435 31 V N 1.702 121.274 119.914 -0.571 0.000 2.287 31 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 31 V C 2.092 177.895 176.094 -0.486 0.000 1.053 31 V CA 1.830 63.709 62.300 -0.702 0.000 1.027 31 V CB -0.432 30.965 31.823 -0.710 0.000 0.646 31 V HN 0.301 nan 8.190 nan 0.000 0.447 32 K N -0.156 120.076 120.400 -0.280 0.000 2.044 32 K HA -0.200 4.119 4.320 -0.002 0.000 0.210 32 K C 2.312 178.758 176.600 -0.256 0.000 1.049 32 K CA 1.394 57.559 56.287 -0.204 0.000 0.927 32 K CB -0.248 32.194 32.500 -0.097 0.000 0.713 32 K HN 0.239 nan 8.250 nan 0.000 0.443 33 K N 0.648 120.888 120.400 -0.267 0.000 2.097 33 K HA -0.066 4.252 4.320 -0.002 0.000 0.206 33 K C 2.036 178.447 176.600 -0.315 0.000 1.049 33 K CA 0.916 57.053 56.287 -0.250 0.000 0.933 33 K CB -0.217 32.152 32.500 -0.218 0.000 0.717 33 K HN 0.158 nan 8.250 nan 0.000 0.442 34 I N 1.202 121.498 120.570 -0.457 0.000 2.179 34 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 34 I C 2.371 178.235 176.117 -0.422 0.000 1.088 34 I CA 1.209 62.218 61.300 -0.486 0.000 1.357 34 I CB -0.843 36.721 38.000 -0.726 0.000 1.051 34 I HN 0.060 nan 8.210 nan 0.000 0.409 35 I N 0.753 121.036 120.570 -0.479 0.000 2.163 35 I HA -0.298 3.871 4.170 -0.002 0.000 0.243 35 I C 2.504 178.420 176.117 -0.336 0.000 1.085 35 I CA 1.473 62.461 61.300 -0.519 0.000 1.347 35 I CB -0.367 37.209 38.000 -0.707 0.000 1.044 35 I HN 0.261 nan 8.210 nan 0.000 0.408 36 E N 0.518 120.568 120.200 -0.250 0.000 2.031 36 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 36 E C 2.055 178.573 176.600 -0.137 0.000 0.994 36 E CA 1.370 57.675 56.400 -0.158 0.000 0.800 36 E CB -0.050 29.576 29.700 -0.123 0.000 0.752 36 E HN 0.543 nan 8.360 nan 0.000 0.447 37 E N -0.429 119.677 120.200 -0.156 0.000 2.276 37 E HA 0.038 4.387 4.350 -0.002 0.000 0.193 37 E C 1.990 178.513 176.600 -0.127 0.000 0.983 37 E CA 0.167 56.491 56.400 -0.127 0.000 0.861 37 E CB 0.424 30.048 29.700 -0.128 0.000 0.817 37 E HN 0.065 nan 8.360 nan 0.000 0.485 38 R N 0.062 120.463 120.500 -0.165 0.000 2.167 38 R HA 0.127 4.466 4.340 -0.002 0.000 0.195 38 R C 2.323 178.536 176.300 -0.146 0.000 1.027 38 R CA 0.429 56.439 56.100 -0.151 0.000 1.114 38 R CB -0.482 29.714 30.300 -0.173 0.000 1.075 38 R HN -0.011 nan 8.270 nan 0.000 0.538 39 V N 2.654 122.452 119.914 -0.194 0.000 2.626 39 V HA -0.122 3.997 4.120 -0.002 0.000 0.252 39 V C 0.404 176.435 176.094 -0.104 0.000 1.067 39 V CA 0.963 63.159 62.300 -0.174 0.000 1.081 39 V CB -0.565 31.089 31.823 -0.282 0.000 0.686 39 V HN 0.346 nan 8.190 nan 0.000 0.468 40 K N 0.066 120.403 120.400 -0.107 0.000 3.162 40 K HA -0.149 4.170 4.320 -0.002 0.000 0.268 40 K C 0.295 176.885 176.600 -0.017 0.000 1.062 40 K CA 0.894 57.147 56.287 -0.058 0.000 0.769 40 K CB -2.118 30.362 32.500 -0.034 0.000 1.274 40 K HN 0.648 nan 8.250 nan 0.000 0.478 41 G N 0.003 108.779 108.800 -0.040 0.000 2.434 41 G HA2 0.422 4.381 3.960 -0.002 0.000 0.330 41 G HA3 0.422 4.381 3.960 -0.002 0.000 0.330 41 G C -1.080 173.853 174.900 0.056 0.000 1.155 41 G CA -0.470 44.671 45.100 0.068 0.000 0.917 41 G HN 0.068 nan 8.290 nan 0.000 0.493 42 K N 1.707 122.190 120.400 0.138 0.000 2.240 42 K HA 0.446 4.765 4.320 -0.002 0.000 0.271 42 K C 0.016 176.718 176.600 0.170 0.000 1.018 42 K CA -0.641 55.712 56.287 0.110 0.000 0.874 42 K CB 0.464 33.023 32.500 0.097 0.000 1.098 42 K HN 0.450 nan 8.250 nan 0.000 0.458 43 I N 4.210 124.854 120.570 0.123 0.000 2.416 43 I HA 0.165 4.333 4.170 -0.002 0.000 0.288 43 I C 0.803 177.015 176.117 0.158 0.000 1.051 43 I CA -0.136 61.265 61.300 0.168 0.000 1.375 43 I CB 1.253 39.314 38.000 0.101 0.000 1.407 43 I HN 0.783 nan 8.210 nan 0.000 0.516 44 D N 4.706 125.228 120.400 0.204 0.000 2.324 44 D HA 0.095 4.734 4.640 -0.002 0.000 0.212 44 D C 0.445 176.833 176.300 0.148 0.000 0.984 44 D CA 0.983 55.074 54.000 0.153 0.000 0.885 44 D CB 0.619 41.506 40.800 0.146 0.000 0.996 44 D HN 0.424 nan 8.370 nan 0.000 0.505 45 K N 0.102 120.637 120.400 0.225 0.000 2.583 45 K HA 0.322 4.641 4.320 -0.002 0.000 0.260 45 K C -2.066 174.714 176.600 0.298 0.000 0.931 45 K CA -0.400 56.025 56.287 0.229 0.000 0.849 45 K CB 2.244 34.869 32.500 0.207 0.000 1.347 45 K HN -0.317 nan 8.250 nan 0.000 0.425 46 V N 3.361 123.402 119.914 0.212 0.000 2.407 46 V HA 0.338 4.457 4.120 -0.002 0.000 0.291 46 V C -0.870 175.322 176.094 0.164 0.000 1.018 46 V CA -0.678 61.733 62.300 0.187 0.000 0.842 46 V CB 1.540 33.446 31.823 0.139 0.000 0.996 46 V HN 0.723 nan 8.190 nan 0.000 0.426 47 E N 4.724 125.028 120.200 0.173 0.000 2.073 47 E HA 0.397 4.746 4.350 -0.002 0.000 0.269 47 E C -0.553 176.090 176.600 0.073 0.000 0.917 47 E CA -0.774 55.708 56.400 0.137 0.000 0.757 47 E CB 1.286 31.103 29.700 0.194 0.000 1.111 47 E HN 0.383 nan 8.360 nan 0.000 0.410 48 R N 3.716 124.248 120.500 0.054 0.000 2.308 48 R HA 0.184 4.523 4.340 -0.002 0.000 0.325 48 R C 0.713 177.027 176.300 0.024 0.000 1.161 48 R CA 0.059 56.175 56.100 0.027 0.000 1.022 48 R CB 0.277 30.596 30.300 0.031 0.000 1.091 48 R HN 0.669 nan 8.270 nan 0.000 0.497 49 M N 0.546 120.161 119.600 0.025 0.000 2.419 49 M HA 0.041 4.520 4.480 -0.002 0.000 0.264 49 M C 1.115 177.413 176.300 -0.004 0.000 1.082 49 M CA 0.982 56.288 55.300 0.009 0.000 1.119 49 M CB 0.046 32.647 32.600 0.002 0.000 1.398 49 M HN 0.863 nan 8.290 nan 0.000 0.453 50 G N 1.369 110.183 108.800 0.022 0.000 2.681 50 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.220 50 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.220 50 G C -0.608 174.311 174.900 0.032 0.000 1.353 50 G CA -0.658 44.452 45.100 0.017 0.000 0.872 50 G HN 0.254 nan 8.290 nan 0.000 0.557 51 M N 0.921 120.523 119.600 0.004 0.000 2.219 51 M HA 0.594 5.073 4.480 -0.002 0.000 0.353 51 M C 0.667 176.937 176.300 -0.049 0.000 1.304 51 M CA 0.712 56.009 55.300 -0.006 0.000 1.115 51 M CB 0.122 32.701 32.600 -0.035 0.000 1.664 51 M HN 0.552 nan 8.290 nan 0.000 0.459 52 R N 3.271 123.744 120.500 -0.046 0.000 2.673 52 R HA 0.486 4.824 4.340 -0.002 0.000 0.281 52 R C -0.911 175.275 176.300 -0.190 0.000 0.991 52 R CA -1.227 54.789 56.100 -0.141 0.000 0.896 52 R CB 1.534 31.624 30.300 -0.350 0.000 1.201 52 R HN 0.440 nan 8.270 nan 0.000 0.457 53 K N 1.959 122.249 120.400 -0.183 0.000 2.270 53 K HA 0.261 4.580 4.320 -0.002 0.000 0.276 53 K C -0.173 176.365 176.600 -0.103 0.000 1.023 53 K CA 0.025 56.176 56.287 -0.227 0.000 0.955 53 K CB 0.368 32.796 32.500 -0.119 0.000 0.975 53 K HN 0.262 nan 8.250 nan 0.000 0.471 54 F N 0.169 120.170 119.950 0.084 0.000 2.370 54 F HA 0.214 4.741 4.527 -0.000 0.000 0.319 54 F C 1.683 177.474 175.800 -0.015 0.000 1.129 54 F CA -0.895 57.153 58.000 0.079 0.000 1.109 54 F CB -0.020 39.046 39.000 0.111 0.000 1.262 54 F HN 0.617 nan 8.300 nan 0.000 0.534 55 A N 0.793 123.712 122.820 0.166 0.000 1.930 55 A HA 0.007 4.326 4.320 -0.002 0.000 0.217 55 A C -0.248 177.049 177.584 -0.478 0.000 1.175 55 A CA 1.574 53.521 52.037 -0.149 0.000 0.627 55 A CB -0.626 18.325 19.000 -0.083 0.000 0.815 55 A HN 0.651 nan 8.150 nan 0.000 0.443 56 Y N -1.831 118.563 120.300 0.157 0.000 2.689 56 Y HA 0.395 4.945 4.550 -0.000 0.000 0.333 56 Y C -0.338 175.660 175.900 0.164 0.000 1.190 56 Y CA -1.359 56.814 58.100 0.122 0.000 1.063 56 Y CB 0.816 39.313 38.460 0.061 0.000 1.294 56 Y HN 0.121 nan 8.280 nan 0.000 0.466 57 E N 2.098 122.480 120.200 0.303 0.000 2.398 57 E HA 0.241 4.590 4.350 -0.002 0.000 0.263 57 E C -0.974 175.694 176.600 0.114 0.000 1.046 57 E CA 0.043 56.592 56.400 0.248 0.000 0.908 57 E CB 0.786 30.581 29.700 0.157 0.000 0.963 57 E HN 0.235 nan 8.360 nan 0.000 0.431 58 I N 3.058 123.680 120.570 0.086 0.000 2.410 58 I HA 0.081 4.250 4.170 -0.002 0.000 0.286 58 I C 0.085 176.264 176.117 0.103 0.000 1.009 58 I CA -0.688 60.566 61.300 -0.077 0.000 1.111 58 I CB 1.270 38.976 38.000 -0.491 0.000 1.262 58 I HN 0.556 nan 8.210 nan 0.000 0.443 59 K N 5.409 125.828 120.400 0.032 0.000 3.071 59 K HA -0.231 4.088 4.320 -0.002 0.000 0.265 59 K C 0.505 177.000 176.600 -0.175 0.000 1.060 59 K CA 0.591 56.887 56.287 0.015 0.000 0.767 59 K CB -1.199 31.404 32.500 0.171 0.000 1.241 59 K HN 0.858 nan 8.250 nan 0.000 0.486 60 K N -2.612 117.705 120.400 -0.138 0.000 3.472 60 K HA -0.234 4.085 4.320 -0.002 0.000 0.315 60 K C -0.002 176.401 176.600 -0.327 0.000 1.320 60 K CA 1.782 57.926 56.287 -0.238 0.000 0.962 60 K CB -1.428 30.882 32.500 -0.318 0.000 1.251 60 K HN 0.186 nan 8.250 nan 0.000 0.443 61 F N 0.618 120.667 119.950 0.166 0.000 2.432 61 F HA 0.318 4.844 4.527 -0.003 0.000 0.329 61 F C 1.537 177.526 175.800 0.316 0.000 1.076 61 F CA -1.065 57.061 58.000 0.211 0.000 1.018 61 F CB 0.624 39.775 39.000 0.250 0.000 1.201 61 F HN -0.156 nan 8.300 nan 0.000 0.489 62 N N 0.669 119.580 118.700 0.352 0.000 2.205 62 N HA 0.039 4.777 4.740 -0.002 0.000 0.201 62 N C -0.453 174.897 175.510 -0.266 0.000 1.128 62 N CA 0.240 53.402 53.050 0.188 0.000 0.867 62 N CB 0.559 39.104 38.487 0.097 0.000 0.996 62 N HN 0.821 nan 8.380 nan 0.000 0.503 63 E N -1.165 118.720 120.200 -0.525 0.000 2.445 63 E HA 0.711 5.060 4.350 -0.002 0.000 0.279 63 E C -0.889 175.292 176.600 -0.698 0.000 1.018 63 E CA -1.250 54.589 56.400 -0.935 0.000 0.816 63 E CB 1.835 31.314 29.700 -0.369 0.000 1.356 63 E HN -0.086 nan 8.360 nan 0.000 0.462 64 G N 0.212 108.739 108.800 -0.455 0.000 2.623 64 G HA2 0.357 4.316 3.960 -0.002 0.000 0.290 64 G HA3 0.357 4.316 3.960 -0.002 0.000 0.290 64 G C -1.941 173.006 174.900 0.078 0.000 1.437 64 G CA -0.693 44.374 45.100 -0.055 0.000 0.798 64 G HN 0.462 nan 8.290 nan 0.000 0.488 65 D N -0.106 120.323 120.400 0.048 0.000 2.359 65 D HA 0.457 5.095 4.640 -0.002 0.000 0.230 65 D C -0.945 175.402 176.300 0.078 0.000 1.118 65 D CA -0.227 53.821 54.000 0.080 0.000 0.844 65 D CB 0.596 41.409 40.800 0.023 0.000 1.059 65 D HN 0.139 nan 8.370 nan 0.000 0.493 66 Y N 1.833 122.095 120.300 -0.064 0.000 2.308 66 Y HA 0.377 4.926 4.550 -0.001 0.000 0.329 66 Y C 0.808 176.580 175.900 -0.214 0.000 1.111 66 Y CA -0.242 57.791 58.100 -0.112 0.000 1.179 66 Y CB 1.747 40.183 38.460 -0.040 0.000 1.201 66 Y HN 0.144 nan 8.280 nan 0.000 0.483 67 T N 2.900 117.272 114.554 -0.303 0.000 2.912 67 T HA 0.617 4.965 4.350 -0.002 0.000 0.299 67 T C -1.197 173.303 174.700 -0.333 0.000 1.052 67 T CA -0.721 61.141 62.100 -0.396 0.000 0.996 67 T CB 1.466 69.867 68.868 -0.778 0.000 1.070 67 T HN 0.261 nan 8.240 nan 0.000 0.465 68 V N 3.537 123.392 119.914 -0.098 0.000 2.604 68 V HA 0.608 4.727 4.120 -0.002 0.000 0.305 68 V C -0.562 175.506 176.094 -0.043 0.000 1.043 68 V CA -0.837 61.418 62.300 -0.074 0.000 0.888 68 V CB 1.770 33.531 31.823 -0.105 0.000 0.995 68 V HN 0.792 nan 8.190 nan 0.000 0.429 69 I N 4.113 124.682 120.570 -0.002 0.000 2.436 69 I HA 0.464 4.633 4.170 -0.002 0.000 0.289 69 I C -1.299 174.836 176.117 0.031 0.000 1.010 69 I CA -0.592 60.785 61.300 0.129 0.000 1.098 69 I CB 1.831 39.998 38.000 0.278 0.000 1.266 69 I HN 0.520 nan 8.210 nan 0.000 0.434 70 Y N 6.791 127.260 120.300 0.282 0.000 2.328 70 Y HA 0.566 5.114 4.550 -0.002 0.000 0.337 70 Y C -0.134 175.946 175.900 0.299 0.000 1.008 70 Y CA -0.663 57.569 58.100 0.219 0.000 1.129 70 Y CB 1.056 39.588 38.460 0.119 0.000 1.185 70 Y HN 0.419 nan 8.280 nan 0.000 0.476 71 F N 0.692 120.787 119.950 0.242 0.000 2.685 71 F HA 0.852 5.378 4.527 -0.002 0.000 0.315 71 F C -1.400 174.521 175.800 0.202 0.000 1.126 71 F CA -1.869 56.237 58.000 0.177 0.000 0.950 71 F CB 1.671 40.738 39.000 0.112 0.000 1.360 71 F HN 0.374 nan 8.300 nan 0.000 0.469 72 R N 1.037 121.733 120.500 0.328 0.000 2.686 72 R HA 0.901 5.240 4.340 -0.002 0.000 0.286 72 R C -1.327 175.157 176.300 0.306 0.000 0.969 72 R CA -0.501 55.727 56.100 0.214 0.000 0.898 72 R CB 1.453 31.822 30.300 0.114 0.000 1.183 72 R HN 1.354 nan 8.270 nan 0.000 0.456 73 C N -0.729 118.745 119.300 0.289 0.000 3.284 73 C HA 0.410 4.869 4.460 -0.002 0.000 0.348 73 C C 0.311 175.416 174.990 0.192 0.000 1.448 73 C CA -0.430 58.723 59.018 0.223 0.000 1.223 73 C CB 1.509 29.390 27.740 0.235 0.000 1.588 73 C HN 1.003 nan 8.230 nan 0.000 0.451 74 D N -0.166 120.310 120.400 0.127 0.000 2.349 74 D HA 0.318 4.957 4.640 -0.002 0.000 0.224 74 D C 1.540 177.912 176.300 0.120 0.000 1.029 74 D CA 1.013 55.076 54.000 0.105 0.000 0.879 74 D CB -0.485 40.355 40.800 0.065 0.000 0.906 74 D HN 2.224 nan 8.370 nan 0.000 0.528 75 G N 0.171 109.053 108.800 0.137 0.000 2.162 75 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.260 75 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.260 75 G C 1.039 175.967 174.900 0.046 0.000 0.976 75 G CA 0.425 45.595 45.100 0.117 0.000 0.655 75 G HN 0.340 nan 8.290 nan 0.000 0.533 76 Q N -0.323 119.495 119.800 0.030 0.000 2.396 76 Q HA 0.174 4.513 4.340 -0.002 0.000 0.209 76 Q C 1.378 177.374 176.000 -0.006 0.000 0.906 76 Q CA 0.488 56.302 55.803 0.019 0.000 0.927 76 Q CB 0.171 28.922 28.738 0.021 0.000 1.069 76 Q HN 0.637 nan 8.270 nan 0.000 0.523 77 N N 0.151 118.834 118.700 -0.028 0.000 2.416 77 N HA 0.194 4.932 4.740 -0.002 0.000 0.267 77 N C 0.909 176.371 175.510 -0.080 0.000 1.294 77 N CA 0.039 53.060 53.050 -0.050 0.000 0.891 77 N CB 0.944 39.398 38.487 -0.054 0.000 1.238 77 N HN 0.146 nan 8.380 nan 0.000 0.508 78 L N 0.969 122.142 121.223 -0.083 0.000 2.201 78 L HA -0.172 4.167 4.340 -0.002 0.000 0.212 78 L C 2.748 179.572 176.870 -0.078 0.000 1.105 78 L CA 0.993 55.770 54.840 -0.106 0.000 0.775 78 L CB -0.210 41.773 42.059 -0.127 0.000 0.913 78 L HN 0.206 nan 8.230 nan 0.000 0.440 79 Q N 0.199 119.968 119.800 -0.050 0.000 2.297 79 Q HA -0.234 4.105 4.340 -0.002 0.000 0.208 79 Q C 1.403 177.356 176.000 -0.077 0.000 0.981 79 Q CA 1.327 57.107 55.803 -0.038 0.000 0.876 79 Q CB -0.411 28.316 28.738 -0.018 0.000 0.921 79 Q HN 0.523 nan 8.270 nan 0.000 0.446 80 E N 0.890 121.025 120.200 -0.108 0.000 2.085 80 E HA -0.142 4.206 4.350 -0.002 0.000 0.194 80 E C 2.118 178.593 176.600 -0.208 0.000 0.994 80 E CA 1.050 57.365 56.400 -0.142 0.000 0.801 80 E CB -0.234 29.374 29.700 -0.154 0.000 0.743 80 E HN 0.344 nan 8.360 nan 0.000 0.453 81 L N 1.392 122.457 121.223 -0.263 0.000 2.044 81 L HA -0.116 4.223 4.340 -0.002 0.000 0.205 81 L C 2.355 178.949 176.870 -0.461 0.000 1.075 81 L CA 1.868 56.448 54.840 -0.432 0.000 0.747 81 L CB -0.467 41.344 42.059 -0.414 0.000 0.903 81 L HN -0.066 nan 8.230 nan 0.000 0.435 82 E N -0.041 120.040 120.200 -0.199 0.000 2.085 82 E HA -0.253 4.096 4.350 -0.002 0.000 0.194 82 E C 1.929 178.439 176.600 -0.150 0.000 0.994 82 E CA 1.795 58.151 56.400 -0.072 0.000 0.801 82 E CB -0.255 29.498 29.700 0.088 0.000 0.743 82 E HN 0.510 nan 8.360 nan 0.000 0.453 83 N N -0.427 118.198 118.700 -0.125 0.000 2.188 83 N HA -0.133 4.606 4.740 -0.002 0.000 0.184 83 N C 1.503 176.909 175.510 -0.173 0.000 1.018 83 N CA 1.073 54.056 53.050 -0.111 0.000 0.858 83 N CB -0.551 37.894 38.487 -0.071 0.000 0.989 83 N HN 0.245 nan 8.380 nan 0.000 0.426 84 F N 1.066 120.800 119.950 -0.359 0.000 2.069 84 F HA -0.245 4.281 4.527 -0.002 0.000 0.298 84 F C 1.830 177.379 175.800 -0.418 0.000 1.113 84 F CA 1.417 59.175 58.000 -0.403 0.000 1.214 84 F CB -0.536 38.145 39.000 -0.532 0.000 0.978 84 F HN -0.043 nan 8.300 nan 0.000 0.474 85 Y N 0.722 120.640 120.300 -0.637 0.000 2.165 85 Y HA -0.176 4.373 4.550 -0.002 0.000 0.286 85 Y C 2.629 177.992 175.900 -0.896 0.000 1.155 85 Y CA 1.607 59.066 58.100 -1.068 0.000 1.164 85 Y CB -1.166 36.079 38.460 -2.025 0.000 0.978 85 Y HN 0.035 nan 8.280 nan 0.000 0.513 86 R N -0.212 120.029 120.500 -0.432 0.000 2.159 86 R HA -0.108 4.231 4.340 -0.002 0.000 0.237 86 R C 1.766 177.994 176.300 -0.121 0.000 1.131 86 R CA 1.645 57.682 56.100 -0.106 0.000 0.982 86 R CB -0.458 29.843 30.300 0.002 0.000 0.868 86 R HN 0.408 nan 8.270 nan 0.000 0.453 87 V N -3.401 116.362 119.914 -0.252 0.000 3.621 87 V HA 0.181 4.300 4.120 -0.002 0.000 0.285 87 V C 0.241 176.174 176.094 -0.269 0.000 1.346 87 V CA 0.146 62.314 62.300 -0.219 0.000 1.104 87 V CB 0.931 32.632 31.823 -0.204 0.000 0.913 87 V HN -0.093 nan 8.190 nan 0.000 0.432 88 T N 4.278 118.623 114.554 -0.348 0.000 3.154 88 T HA 0.404 4.752 4.350 -0.002 0.000 0.381 88 T C -1.722 172.897 174.700 -0.134 0.000 1.368 88 T CA -0.694 61.207 62.100 -0.330 0.000 1.155 88 T CB 1.454 69.935 68.868 -0.644 0.000 1.120 88 T HN 0.326 nan 8.240 nan 0.000 0.570 89 P HA -0.045 nan 4.420 nan 0.000 0.222 89 P C 0.959 178.292 177.300 0.056 0.000 1.147 89 P CA 0.856 63.972 63.100 0.026 0.000 0.790 89 P CB 0.495 32.213 31.700 0.031 0.000 0.780 90 E N -0.004 120.212 120.200 0.027 0.000 2.204 90 E HA -0.041 4.308 4.350 -0.002 0.000 0.195 90 E C 0.890 177.526 176.600 0.060 0.000 0.990 90 E CA 0.519 56.942 56.400 0.039 0.000 0.821 90 E CB -0.570 29.146 29.700 0.027 0.000 0.750 90 E HN 0.353 nan 8.360 nan 0.000 0.477 91 I N 2.110 122.725 120.570 0.075 0.000 2.322 91 I HA 0.052 4.221 4.170 -0.002 0.000 0.292 91 I C 1.155 177.372 176.117 0.166 0.000 1.060 91 I CA -0.043 61.339 61.300 0.136 0.000 1.309 91 I CB 0.732 38.816 38.000 0.140 0.000 1.415 91 I HN 0.117 nan 8.210 nan 0.000 0.492 92 I N 3.163 123.816 120.570 0.139 0.000 3.427 92 I HA 0.266 4.435 4.170 -0.002 0.000 0.288 92 I C 0.835 176.983 176.117 0.051 0.000 1.249 92 I CA 0.193 61.571 61.300 0.129 0.000 1.421 92 I CB 0.051 38.153 38.000 0.170 0.000 1.086 92 I HN 0.537 nan 8.210 nan 0.000 0.448 93 R N 0.914 121.441 120.500 0.044 0.000 2.594 93 R HA 0.474 4.813 4.340 -0.002 0.000 0.265 93 R C -2.268 174.047 176.300 0.024 0.000 1.070 93 R CA -0.635 55.411 56.100 -0.091 0.000 0.909 93 R CB 1.378 31.544 30.300 -0.224 0.000 1.243 93 R HN 0.393 nan 8.270 nan 0.000 0.455 94 W N 2.568 123.708 121.300 -0.267 0.000 3.042 94 W HA 0.576 5.235 4.660 -0.002 0.000 0.342 94 W C -1.993 174.378 176.519 -0.247 0.000 1.240 94 W CA -0.777 56.352 57.345 -0.359 0.000 1.166 94 W CB 1.029 29.949 29.460 -0.899 0.000 1.469 94 W HN 0.718 nan 8.180 nan 0.000 0.579 95 Q N 0.851 120.646 119.800 -0.008 0.000 2.352 95 Q HA 0.660 4.999 4.340 -0.002 0.000 0.270 95 Q C -1.534 174.380 176.000 -0.143 0.000 1.006 95 Q CA -0.912 54.772 55.803 -0.199 0.000 0.880 95 Q CB 2.363 30.980 28.738 -0.201 0.000 1.392 95 Q HN 0.460 nan 8.270 nan 0.000 0.401 96 T N 2.484 116.836 114.554 -0.336 0.000 2.879 96 T HA 0.702 5.051 4.350 -0.002 0.000 0.290 96 T C -1.371 173.122 174.700 -0.346 0.000 0.993 96 T CA -0.364 61.660 62.100 -0.127 0.000 0.975 96 T CB 0.447 69.419 68.868 0.173 0.000 0.981 96 T HN 0.415 nan 8.240 nan 0.000 0.439 97 F N 1.176 121.252 119.950 0.211 0.000 2.556 97 F HA 0.549 5.075 4.527 -0.002 0.000 0.314 97 F C 0.378 176.238 175.800 0.100 0.000 1.106 97 F CA -1.267 56.830 58.000 0.163 0.000 0.911 97 F CB 1.727 40.794 39.000 0.112 0.000 1.190 97 F HN 0.300 nan 8.300 nan 0.000 0.448 98 R N 2.422 123.030 120.500 0.181 0.000 2.401 98 R HA 0.292 4.631 4.340 -0.002 0.000 0.299 98 R C -0.212 175.873 176.300 -0.358 0.000 1.064 98 R CA -0.446 55.391 56.100 -0.440 0.000 1.000 98 R CB 0.485 30.332 30.300 -0.755 0.000 0.973 98 R HN 0.505 nan 8.270 nan 0.000 0.438 99 R N 5.560 125.808 120.500 -0.420 0.000 3.235 99 R HA 0.047 4.386 4.340 -0.002 0.000 0.232 99 R C 0.298 176.467 176.300 -0.219 0.000 1.475 99 R CA -0.074 55.917 56.100 -0.182 0.000 1.405 99 R CB -0.282 29.975 30.300 -0.072 0.000 1.266 99 R HN 0.689 nan 8.270 nan 0.000 0.650 100 F N 1.213 121.114 119.950 -0.082 0.000 2.154 100 F HA -0.285 4.241 4.527 -0.002 0.000 0.301 100 F C 2.280 178.050 175.800 -0.050 0.000 1.087 100 F CA 1.761 59.721 58.000 -0.068 0.000 1.274 100 F CB -0.070 38.903 39.000 -0.045 0.000 1.009 100 F HN 0.389 nan 8.300 nan 0.000 0.485 101 D N 0.729 121.208 120.400 0.131 0.000 2.117 101 D HA -0.203 4.436 4.640 -0.002 0.000 0.197 101 D C 2.037 178.350 176.300 0.022 0.000 0.987 101 D CA 1.409 55.447 54.000 0.064 0.000 0.829 101 D CB -0.885 39.941 40.800 0.043 0.000 0.961 101 D HN 0.329 nan 8.370 nan 0.000 0.460 102 L N 0.395 121.615 121.223 -0.006 0.000 2.093 102 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 102 L C 2.676 179.524 176.870 -0.035 0.000 1.085 102 L CA 1.158 55.979 54.840 -0.030 0.000 0.755 102 L CB -0.456 41.576 42.059 -0.045 0.000 0.904 102 L HN -0.014 nan 8.230 nan 0.000 0.435 103 E N 0.410 120.580 120.200 -0.050 0.000 2.077 103 E HA -0.283 4.066 4.350 -0.002 0.000 0.193 103 E C 2.119 178.719 176.600 -0.001 0.000 0.989 103 E CA 1.278 57.654 56.400 -0.040 0.000 0.800 103 E CB -0.069 29.589 29.700 -0.069 0.000 0.746 103 E HN 0.338 nan 8.360 nan 0.000 0.452 104 K N 1.623 122.037 120.400 0.024 0.000 2.057 104 K HA -0.223 4.096 4.320 -0.002 0.000 0.207 104 K C 2.198 178.804 176.600 0.010 0.000 1.049 104 K CA 1.526 57.828 56.287 0.026 0.000 0.931 104 K CB 0.006 32.529 32.500 0.037 0.000 0.714 104 K HN -0.098 nan 8.250 nan 0.000 0.440 105 K N 0.803 121.204 120.400 0.003 0.000 2.057 105 K HA -0.192 4.127 4.320 -0.002 0.000 0.207 105 K C 1.738 178.334 176.600 -0.008 0.000 1.049 105 K CA 1.844 58.128 56.287 -0.005 0.000 0.931 105 K CB 0.023 32.516 32.500 -0.013 0.000 0.714 105 K HN 0.235 nan 8.250 nan 0.000 0.440 106 E N 0.118 120.312 120.200 -0.010 0.000 2.072 106 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 106 E C 2.234 178.832 176.600 -0.004 0.000 0.985 106 E CA 0.970 57.364 56.400 -0.010 0.000 0.801 106 E CB 0.025 29.717 29.700 -0.013 0.000 0.750 106 E HN 0.294 nan 8.360 nan 0.000 0.452 107 R N 0.678 121.178 120.500 -0.000 0.000 2.091 107 R HA -0.153 4.186 4.340 -0.002 0.000 0.238 107 R C 2.538 178.839 176.300 0.003 0.000 1.136 107 R CA 1.379 57.482 56.100 0.004 0.000 0.959 107 R CB -0.283 30.022 30.300 0.009 0.000 0.856 107 R HN -0.097 nan 8.270 nan 0.000 0.437 108 K N 0.520 120.921 120.400 0.002 0.000 2.026 108 K HA -0.072 4.247 4.320 -0.002 0.000 0.208 108 K C 2.106 178.705 176.600 -0.001 0.000 1.048 108 K CA 1.211 57.498 56.287 0.000 0.000 0.929 108 K CB -0.518 31.982 32.500 -0.000 0.000 0.713 108 K HN 0.403 nan 8.250 nan 0.000 0.439 109 A N 0.625 123.443 122.820 -0.003 0.000 1.908 109 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 109 A C 2.288 179.871 177.584 -0.002 0.000 1.181 109 A CA 2.119 54.154 52.037 -0.004 0.000 0.627 109 A CB -0.656 18.340 19.000 -0.007 0.000 0.818 109 A HN 0.715 nan 8.150 nan 0.000 0.445 110 Q N -2.196 117.603 119.800 -0.001 0.000 2.167 110 Q HA 0.110 4.449 4.340 -0.002 0.000 0.202 110 Q C 0.267 176.268 176.000 0.001 0.000 0.970 110 Q CA 0.884 56.688 55.803 0.001 0.000 0.855 110 Q CB 0.101 28.840 28.738 0.002 0.000 0.911 110 Q HN 0.510 nan 8.270 nan 0.000 0.438 111 R N 0.000 120.501 120.500 0.001 0.000 2.786 111 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 111 R CA 0.000 56.101 56.100 0.001 0.000 0.921 111 R CB 0.000 30.301 30.300 0.001 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535