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 2qp0_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.030 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 K N -0.380 120.007 120.400 -0.022 0.000 6.236 2 K HA -0.228 4.092 4.320 0.000 0.000 0.607 2 K C 0.501 177.087 176.600 -0.023 0.000 1.570 2 K CA 0.929 57.204 56.287 -0.021 0.000 1.551 2 K CB -0.509 31.977 32.500 -0.024 0.000 1.812 2 K HN 0.573 nan 8.250 nan 0.000 0.338 3 Q N 1.609 121.397 119.800 -0.019 0.000 2.207 3 Q HA -0.272 4.068 4.340 0.000 0.000 0.215 3 Q C 1.864 177.851 176.000 -0.023 0.000 1.006 3 Q CA 2.615 58.406 55.803 -0.019 0.000 0.903 3 Q CB -0.279 28.450 28.738 -0.015 0.000 0.947 3 Q HN 0.694 nan 8.270 nan 0.000 0.414 4 S N -1.381 114.306 115.700 -0.022 0.000 2.369 4 S HA -0.243 4.227 4.470 0.000 0.000 0.225 4 S C 1.771 176.353 174.600 -0.030 0.000 1.043 4 S CA 1.808 59.994 58.200 -0.024 0.000 1.074 4 S CB -0.187 63.000 63.200 -0.022 0.000 0.962 4 S HN 0.349 nan 8.310 nan 0.000 0.433 5 M N 1.356 120.936 119.600 -0.034 0.000 2.080 5 M HA -0.060 4.420 4.480 0.000 0.000 0.260 5 M C 2.106 178.378 176.300 -0.047 0.000 1.068 5 M CA 1.643 56.917 55.300 -0.043 0.000 1.109 5 M CB -1.445 31.126 32.600 -0.049 0.000 1.342 5 M HN 0.389 nan 8.290 nan 0.000 0.405 6 K N -0.009 120.365 120.400 -0.044 0.000 2.107 6 K HA -0.197 4.123 4.320 0.000 0.000 0.211 6 K C 2.010 178.585 176.600 -0.042 0.000 1.049 6 K CA 1.768 58.029 56.287 -0.045 0.000 0.927 6 K CB -0.462 32.017 32.500 -0.035 0.000 0.714 6 K HN 0.363 nan 8.250 nan 0.000 0.452 7 A N 1.817 124.616 122.820 -0.036 0.000 1.883 7 A HA -0.227 4.093 4.320 0.000 0.000 0.217 7 A C 2.106 179.666 177.584 -0.040 0.000 1.186 7 A CA 1.501 53.518 52.037 -0.033 0.000 0.624 7 A CB -0.465 18.518 19.000 -0.028 0.000 0.822 7 A HN 0.258 nan 8.150 nan 0.000 0.444 8 R N -0.863 119.611 120.500 -0.044 0.000 2.127 8 R HA -0.223 4.117 4.340 0.000 0.000 0.228 8 R C 2.230 178.495 176.300 -0.058 0.000 1.125 8 R CA 1.753 57.822 56.100 -0.051 0.000 0.904 8 R CB -0.639 29.629 30.300 -0.054 0.000 0.831 8 R HN 0.607 nan 8.270 nan 0.000 0.431 9 E N 0.470 120.631 120.200 -0.065 0.000 2.164 9 E HA -0.264 4.086 4.350 0.000 0.000 0.233 9 E C 1.885 178.446 176.600 -0.064 0.000 1.073 9 E CA 2.388 58.744 56.400 -0.073 0.000 0.941 9 E CB -0.532 29.118 29.700 -0.082 0.000 0.820 9 E HN 0.154 nan 8.360 nan 0.000 0.486 10 V N 0.856 120.738 119.914 -0.054 0.000 2.215 10 V HA -0.370 3.750 4.120 0.000 0.000 0.249 10 V C 2.426 178.495 176.094 -0.042 0.000 1.054 10 V CA 2.640 64.914 62.300 -0.043 0.000 1.012 10 V CB -0.738 31.065 31.823 -0.034 0.000 0.639 10 V HN 0.268 nan 8.190 nan 0.000 0.448 11 K N -0.024 120.351 120.400 -0.042 0.000 2.044 11 K HA -0.181 4.139 4.320 0.000 0.000 0.210 11 K C 2.182 178.748 176.600 -0.057 0.000 1.049 11 K CA 1.485 57.746 56.287 -0.043 0.000 0.927 11 K CB -0.655 31.820 32.500 -0.042 0.000 0.713 11 K HN 0.423 nan 8.250 nan 0.000 0.443 12 R N 0.546 121.006 120.500 -0.066 0.000 2.154 12 R HA -0.138 4.202 4.340 0.000 0.000 0.248 12 R C 2.306 178.553 176.300 -0.088 0.000 1.155 12 R CA 1.311 57.362 56.100 -0.083 0.000 0.979 12 R CB -0.354 29.896 30.300 -0.083 0.000 0.869 12 R HN 0.014 nan 8.270 nan 0.000 0.452 13 V N 0.192 120.064 119.914 -0.069 0.000 2.300 13 V HA -0.126 3.994 4.120 0.000 0.000 0.241 13 V C 2.382 178.450 176.094 -0.043 0.000 1.034 13 V CA 1.605 63.869 62.300 -0.060 0.000 1.021 13 V CB -0.641 31.155 31.823 -0.045 0.000 0.662 13 V HN 0.372 nan 8.190 nan 0.000 0.458 14 A N 0.242 123.044 122.820 -0.031 0.000 1.971 14 A HA -0.258 4.062 4.320 0.000 0.000 0.222 14 A C 2.156 179.736 177.584 -0.007 0.000 1.182 14 A CA 2.245 54.275 52.037 -0.011 0.000 0.649 14 A CB -0.714 18.279 19.000 -0.011 0.000 0.818 14 A HN 0.537 nan 8.150 nan 0.000 0.458 15 L N -1.084 120.112 121.223 -0.044 0.000 1.956 15 L HA -0.266 4.074 4.340 0.000 0.000 0.216 15 L C 3.114 179.968 176.870 -0.026 0.000 1.073 15 L CA 1.541 56.335 54.840 -0.077 0.000 0.762 15 L CB -1.072 40.894 42.059 -0.157 0.000 0.889 15 L HN 0.437 nan 8.230 nan 0.000 0.433 16 A N 0.065 122.858 122.820 -0.045 0.000 1.948 16 A HA -0.257 4.063 4.320 0.000 0.000 0.220 16 A C 1.760 179.419 177.584 0.125 0.000 1.177 16 A CA 2.221 54.271 52.037 0.021 0.000 0.636 16 A CB -0.723 18.234 19.000 -0.073 0.000 0.815 16 A HN 0.438 nan 8.150 nan 0.000 0.449 17 D N -0.512 119.935 120.400 0.080 0.000 2.384 17 D HA -0.053 4.587 4.640 0.000 0.000 0.222 17 D C 1.383 177.756 176.300 0.122 0.000 0.976 17 D CA 1.098 55.151 54.000 0.088 0.000 0.915 17 D CB -0.031 40.801 40.800 0.053 0.000 0.896 17 D HN 0.644 nan 8.370 nan 0.000 0.523 18 K N -1.639 118.874 120.400 0.189 0.000 2.402 18 K HA 0.136 4.456 4.320 0.000 0.000 0.204 18 K C 0.205 177.046 176.600 0.400 0.000 1.056 18 K CA -0.040 56.397 56.287 0.250 0.000 1.069 18 K CB 1.086 33.742 32.500 0.260 0.000 0.888 18 K HN 0.053 nan 8.250 nan 0.000 0.546 19 Y N -0.994 119.371 120.300 0.109 0.000 2.811 19 Y HA 0.164 4.714 4.550 0.000 0.000 0.117 19 Y C 1.472 177.496 175.900 0.207 0.000 0.894 19 Y CA -0.982 57.214 58.100 0.159 0.000 1.862 19 Y CB -0.582 38.017 38.460 0.231 0.000 1.207 19 Y HN -0.264 nan 8.280 nan 0.000 0.259 20 F N 1.188 121.267 119.950 0.215 0.000 2.106 20 F HA -0.359 4.168 4.527 0.000 0.000 0.299 20 F C 2.485 178.325 175.800 0.067 0.000 1.082 20 F CA 1.869 59.935 58.000 0.109 0.000 1.244 20 F CB -1.265 37.787 39.000 0.086 0.000 0.997 20 F HN 0.243 nan 8.300 nan 0.000 0.486 21 A N -1.207 121.765 122.820 0.252 0.000 2.009 21 A HA -0.282 4.038 4.320 0.000 0.000 0.222 21 A C 2.130 179.759 177.584 0.076 0.000 1.175 21 A CA 2.476 54.596 52.037 0.138 0.000 0.651 21 A CB -0.509 18.558 19.000 0.112 0.000 0.815 21 A HN 0.483 nan 8.150 nan 0.000 0.459 22 K N -2.895 117.537 120.400 0.053 0.000 2.517 22 K HA 0.219 4.539 4.320 0.000 0.000 0.210 22 K C 1.074 177.647 176.600 -0.045 0.000 1.166 22 K CA -0.081 56.206 56.287 -0.001 0.000 1.030 22 K CB 0.750 33.243 32.500 -0.010 0.000 0.974 22 K HN 0.351 nan 8.250 nan 0.000 0.585 23 R N -0.603 119.862 120.500 -0.059 0.000 2.476 23 R HA 0.255 4.595 4.340 0.000 0.000 0.276 23 R C 1.068 177.179 176.300 -0.314 0.000 0.941 23 R CA 0.136 56.150 56.100 -0.144 0.000 1.088 23 R CB 1.018 31.241 30.300 -0.128 0.000 1.216 23 R HN -0.068 nan 8.270 nan 0.000 0.533 24 A N 1.613 124.230 122.820 -0.339 0.000 2.291 24 A HA -0.011 4.309 4.320 0.000 0.000 0.220 24 A C 1.390 178.823 177.584 -0.251 0.000 1.262 24 A CA 0.333 52.036 52.037 -0.556 0.000 0.867 24 A CB -0.029 18.837 19.000 -0.223 0.000 0.888 24 A HN 0.175 nan 8.150 nan 0.000 0.487 25 E N 0.356 120.451 120.200 -0.174 0.000 2.065 25 E HA -0.110 4.240 4.350 0.000 0.000 0.191 25 E C 2.123 178.669 176.600 -0.090 0.000 0.960 25 E CA 0.875 57.217 56.400 -0.097 0.000 0.824 25 E CB -1.227 28.433 29.700 -0.066 0.000 0.793 25 E HN 0.661 nan 8.360 nan 0.000 0.459 26 L N 1.722 122.886 121.223 -0.098 0.000 2.123 26 L HA -0.322 4.018 4.340 0.000 0.000 0.217 26 L C 2.262 179.104 176.870 -0.046 0.000 1.081 26 L CA 2.750 57.553 54.840 -0.062 0.000 0.772 26 L CB -0.814 41.209 42.059 -0.060 0.000 0.890 26 L HN -0.003 nan 8.230 nan 0.000 0.437 27 K N 1.713 122.062 120.400 -0.085 0.000 1.981 27 K HA -0.077 4.243 4.320 0.000 0.000 0.227 27 K C 2.127 178.719 176.600 -0.015 0.000 1.030 27 K CA 1.434 57.691 56.287 -0.051 0.000 1.042 27 K CB -1.480 30.971 32.500 -0.082 0.000 0.749 27 K HN 0.227 nan 8.250 nan 0.000 0.445 28 A N 1.040 123.851 122.820 -0.016 0.000 2.054 28 A HA -0.154 4.166 4.320 0.000 0.000 0.223 28 A C 1.900 179.486 177.584 0.003 0.000 1.169 28 A CA 1.927 53.965 52.037 0.002 0.000 0.655 28 A CB -1.088 17.913 19.000 0.002 0.000 0.812 28 A HN 0.430 nan 8.150 nan 0.000 0.462 29 I N -1.256 119.310 120.570 -0.007 0.000 6.006 29 I HA -0.017 4.154 4.170 0.000 0.000 0.187 29 I C 2.066 178.190 176.117 0.011 0.000 0.901 29 I CA 0.255 61.551 61.300 -0.006 0.000 1.529 29 I CB -0.581 37.407 38.000 -0.020 0.000 1.326 29 I HN 0.155 nan 8.210 nan 0.000 0.447 30 I N 0.388 120.963 120.570 0.008 0.000 2.229 30 I HA -0.309 3.861 4.170 0.000 0.000 0.250 30 I C 2.110 178.298 176.117 0.117 0.000 1.096 30 I CA 1.484 62.807 61.300 0.038 0.000 1.358 30 I CB -0.521 37.497 38.000 0.030 0.000 1.047 30 I HN 0.318 nan 8.210 nan 0.000 0.422 31 S N -0.827 114.923 115.700 0.084 0.000 2.763 31 S HA -0.037 4.433 4.470 0.000 0.000 0.237 31 S C 0.598 175.239 174.600 0.068 0.000 0.966 31 S CA 0.524 58.778 58.200 0.090 0.000 1.017 31 S CB -0.433 62.794 63.200 0.045 0.000 0.780 31 S HN 0.552 nan 8.310 nan 0.000 0.476 32 D N -1.122 119.320 120.400 0.070 0.000 2.034 32 D HA -0.010 4.630 4.640 0.000 0.000 0.239 32 D C -0.751 175.578 176.300 0.049 0.000 1.437 32 D CA 0.264 54.296 54.000 0.053 0.000 1.115 32 D CB 0.214 41.034 40.800 0.033 0.000 2.733 32 D HN 0.073 nan 8.370 nan 0.000 0.258 33 V N 2.629 122.563 119.914 0.033 0.000 2.250 33 V HA 0.666 4.786 4.120 0.000 0.000 0.268 33 V C -0.056 176.042 176.094 0.007 0.000 1.043 33 V CA -0.342 61.971 62.300 0.021 0.000 0.814 33 V CB 0.600 32.430 31.823 0.012 0.000 1.072 33 V HN 0.377 nan 8.190 nan 0.000 0.451 34 N N 2.258 120.961 118.700 0.006 0.000 2.560 34 N HA 0.584 5.324 4.740 0.000 0.000 0.209 34 N C 0.764 176.245 175.510 -0.048 0.000 1.759 34 N CA 0.247 53.278 53.050 -0.032 0.000 1.404 34 N CB 0.434 38.890 38.487 -0.052 0.000 1.675 34 N HN 0.551 nan 8.380 nan 0.000 0.836 41 W N 6.798 128.093 121.300 -0.008 0.000 2.783 41 W HA 0.133 4.793 4.660 0.000 0.000 0.304 41 W C -0.039 176.477 176.519 -0.006 0.000 1.056 41 W CA -0.702 56.639 57.345 -0.007 0.000 1.175 41 W CB 1.367 30.821 29.460 -0.010 0.000 1.029 41 W HN 0.712 nan 8.180 nan 0.000 0.331 42 N N 2.483 121.063 118.700 -0.199 0.000 2.060 42 N HA -0.248 4.492 4.740 0.000 0.000 0.195 42 N C 1.925 177.261 175.510 -0.291 0.000 1.028 42 N CA 2.386 55.303 53.050 -0.221 0.000 0.861 42 N CB 0.162 38.500 38.487 -0.248 0.000 1.029 42 N HN 0.446 nan 8.380 nan 0.000 0.428 43 A N 0.296 122.755 122.820 -0.603 0.000 1.997 43 A HA -0.155 4.165 4.320 0.000 0.000 0.221 43 A C 2.233 179.725 177.584 -0.154 0.000 1.172 43 A CA 1.718 53.488 52.037 -0.445 0.000 0.645 43 A CB -0.629 17.962 19.000 -0.680 0.000 0.813 43 A HN 0.281 nan 8.150 nan 0.000 0.454 44 V N -0.732 119.153 119.914 -0.049 0.000 2.379 44 V HA -0.118 4.002 4.120 0.000 0.000 0.243 44 V C 2.368 178.474 176.094 0.020 0.000 1.035 44 V CA 1.361 63.700 62.300 0.066 0.000 1.035 44 V CB -0.706 31.215 31.823 0.163 0.000 0.673 44 V HN 0.550 nan 8.190 nan 0.000 0.457 45 L N -0.222 121.003 121.223 0.003 0.000 2.261 45 L HA -0.200 4.140 4.340 0.000 0.000 0.216 45 L C 2.487 179.352 176.870 -0.008 0.000 1.114 45 L CA 1.551 56.392 54.840 0.001 0.000 0.777 45 L CB -0.347 41.709 42.059 -0.005 0.000 0.910 45 L HN 0.396 nan 8.230 nan 0.000 0.440 46 K N -0.547 119.836 120.400 -0.029 0.000 2.020 46 K HA -0.079 4.241 4.320 0.000 0.000 0.206 46 K C 1.300 177.898 176.600 -0.004 0.000 1.038 46 K CA 0.604 56.875 56.287 -0.026 0.000 0.947 46 K CB -0.178 32.289 32.500 -0.055 0.000 0.744 46 K HN 0.013 nan 8.250 nan 0.000 0.442 47 L N 2.567 123.789 121.223 -0.001 0.000 2.747 47 L HA -0.053 4.287 4.340 0.000 0.000 0.248 47 L C 1.642 178.532 176.870 0.033 0.000 1.191 47 L CA 0.741 55.592 54.840 0.017 0.000 1.003 47 L CB -0.581 41.489 42.059 0.018 0.000 1.235 47 L HN 0.226 nan 8.230 nan 0.000 0.426 48 Q N -2.691 117.130 119.800 0.035 0.000 2.387 48 Q HA 0.087 4.427 4.340 0.000 0.000 0.212 48 Q C 0.549 176.600 176.000 0.085 0.000 0.925 48 Q CA 0.534 56.367 55.803 0.050 0.000 0.901 48 Q CB -0.504 28.255 28.738 0.035 0.000 1.020 48 Q HN 0.301 nan 8.270 nan 0.000 0.545 49 T N 2.029 116.626 114.554 0.072 0.000 2.765 49 T HA 0.358 4.708 4.350 0.000 0.000 0.284 49 T C 0.288 175.037 174.700 0.081 0.000 0.946 49 T CA 0.598 62.746 62.100 0.079 0.000 1.185 49 T CB 0.258 69.156 68.868 0.050 0.000 0.887 49 T HN 0.465 nan 8.240 nan 0.000 0.532 50 L N 1.808 123.094 121.223 0.104 0.000 1.967 50 L HA 0.234 4.574 4.340 0.000 0.000 0.222 50 L C -0.925 175.978 176.870 0.055 0.000 1.189 50 L CA -0.817 54.080 54.840 0.093 0.000 1.303 50 L CB -1.323 40.821 42.059 0.142 0.000 2.607 50 L HN 0.327 nan 8.230 nan 0.000 0.524 51 P HA 0.010 nan 4.420 nan 0.000 0.217 51 P C 1.040 178.276 177.300 -0.107 0.000 1.154 51 P CA 1.181 64.221 63.100 -0.100 0.000 0.841 51 P CB 0.431 32.168 31.700 0.061 0.000 0.788 52 R N -0.084 120.397 120.500 -0.032 0.000 3.176 52 R HA -0.230 4.110 4.340 0.000 0.000 0.242 52 R C 1.617 177.837 176.300 -0.133 0.000 0.813 52 R CA 2.502 58.566 56.100 -0.060 0.000 1.271 52 R CB -2.318 27.953 30.300 -0.049 0.000 0.686 52 R HN 0.130 nan 8.270 nan 0.000 0.571 53 D N -0.497 119.819 120.400 -0.139 0.000 2.264 53 D HA -0.038 4.602 4.640 0.000 0.000 0.208 53 D C 1.071 177.241 176.300 -0.216 0.000 0.966 53 D CA 1.433 55.339 54.000 -0.156 0.000 0.864 53 D CB -0.183 40.541 40.800 -0.127 0.000 0.933 53 D HN 0.333 nan 8.370 nan 0.000 0.499 54 S N -0.099 115.444 115.700 -0.262 0.000 2.851 54 S HA 0.033 4.503 4.470 0.000 0.000 0.227 54 S C 0.252 174.515 174.600 -0.562 0.000 0.958 54 S CA -0.249 57.768 58.200 -0.305 0.000 0.990 54 S CB -0.098 62.906 63.200 -0.327 0.000 0.790 54 S HN -0.066 nan 8.310 nan 0.000 0.509 55 S N 2.744 118.077 115.700 -0.611 0.000 2.568 55 S HA 0.592 5.062 4.470 0.000 0.000 0.302 55 S C -2.381 171.941 174.600 -0.465 0.000 1.082 55 S CA -1.155 56.482 58.200 -0.938 0.000 1.009 55 S CB 1.894 64.677 63.200 -0.696 0.000 1.069 55 S HN 0.378 nan 8.310 nan 0.000 0.500 56 P HA 0.207 nan 4.420 nan 0.000 0.306 56 P C -0.241 176.994 177.300 -0.108 0.000 1.301 56 P CA -0.182 62.822 63.100 -0.160 0.000 0.744 56 P CB 0.047 31.703 31.700 -0.073 0.000 1.400 57 S N -2.766 112.901 115.700 -0.056 0.000 3.350 57 S HA -0.212 4.258 4.470 0.000 0.000 0.341 57 S C 0.890 175.462 174.600 -0.048 0.000 1.176 57 S CA 1.361 59.539 58.200 -0.035 0.000 0.972 57 S CB -1.504 61.685 63.200 -0.017 0.000 0.953 57 S HN 0.643 nan 8.310 nan 0.000 0.565 58 R N -0.531 119.927 120.500 -0.070 0.000 2.590 58 R HA 0.217 4.557 4.340 0.000 0.000 0.410 58 R C -0.294 175.960 176.300 -0.076 0.000 1.010 58 R CA -0.054 56.003 56.100 -0.073 0.000 1.155 58 R CB 0.407 30.651 30.300 -0.092 0.000 1.455 58 R HN 0.348 nan 8.270 nan 0.000 0.567 59 Q N -0.064 119.693 119.800 -0.072 0.000 2.297 59 Q HA 0.299 4.639 4.340 0.000 0.000 0.268 59 Q C -0.055 175.893 176.000 -0.085 0.000 1.045 59 Q CA -0.537 55.217 55.803 -0.082 0.000 0.861 59 Q CB 1.733 30.422 28.738 -0.082 0.000 1.344 59 Q HN 0.161 nan 8.270 nan 0.000 0.452 60 R N 0.704 121.136 120.500 -0.113 0.000 2.662 60 R HA 0.205 4.545 4.340 0.000 0.000 0.396 60 R C -0.199 175.966 176.300 -0.225 0.000 1.096 60 R CA 0.304 56.322 56.100 -0.137 0.000 1.081 60 R CB -0.416 29.803 30.300 -0.136 0.000 1.382 60 R HN 0.780 nan 8.270 nan 0.000 0.580 61 N N 1.266 119.816 118.700 -0.251 0.000 2.999 61 N HA -0.439 4.301 4.740 0.000 0.000 0.171 61 N C -0.916 174.332 175.510 -0.435 0.000 0.209 61 N CA 2.226 55.029 53.050 -0.412 0.000 2.029 61 N CB -1.025 36.999 38.487 -0.771 0.000 1.212 61 N HN 0.585 nan 8.380 nan 0.000 0.415 62 R N -1.747 118.423 120.500 -0.551 0.000 1.005 62 R HA -0.106 4.234 4.340 0.000 0.000 0.429 62 R C 0.176 176.295 176.300 -0.301 0.000 1.360 62 R CA 0.266 56.162 56.100 -0.340 0.000 1.140 62 R CB -2.084 28.099 30.300 -0.194 0.000 3.349 62 R HN 1.074 nan 8.270 nan 0.000 0.512 63 C N 2.873 122.114 119.300 -0.098 0.000 2.796 63 C HA 0.083 4.543 4.460 0.000 0.000 0.394 63 C C 2.104 177.117 174.990 0.038 0.000 1.276 63 C CA -0.298 58.766 59.018 0.077 0.000 2.038 63 C CB 0.341 28.156 27.740 0.125 0.000 2.709 63 C HN 0.842 nan 8.230 nan 0.000 0.709 64 R N 2.189 122.744 120.500 0.091 0.000 2.088 64 R HA -0.093 4.247 4.340 0.000 0.000 0.232 64 R C 2.136 178.455 176.300 0.031 0.000 1.136 64 R CA 2.218 58.352 56.100 0.057 0.000 0.926 64 R CB -1.225 29.118 30.300 0.073 0.000 0.837 64 R HN 0.868 nan 8.270 nan 0.000 0.429 65 Q N 0.545 120.368 119.800 0.038 0.000 1.858 65 Q HA -0.034 4.306 4.340 0.000 0.000 0.224 65 Q C 0.683 176.692 176.000 0.015 0.000 0.980 65 Q CA 1.557 57.374 55.803 0.024 0.000 0.868 65 Q CB -0.707 28.047 28.738 0.028 0.000 0.920 65 Q HN 0.512 nan 8.270 nan 0.000 0.427 66 T N -1.218 113.349 114.554 0.022 0.000 2.799 66 T HA 0.331 4.681 4.350 0.000 0.000 0.296 66 T C 0.991 175.689 174.700 -0.003 0.000 0.947 66 T CA -0.181 61.926 62.100 0.012 0.000 1.141 66 T CB 1.140 70.022 68.868 0.023 0.000 0.891 66 T HN 0.421 nan 8.240 nan 0.000 0.533 67 G N 2.757 111.543 108.800 -0.024 0.000 3.028 67 G HA2 -0.055 3.905 3.960 0.000 0.000 0.205 67 G HA3 -0.055 3.905 3.960 0.000 0.000 0.205 67 G C 0.662 175.522 174.900 -0.066 0.000 1.182 67 G CA -0.660 44.407 45.100 -0.055 0.000 0.860 67 G HN 0.905 nan 8.290 nan 0.000 0.507 68 R N 1.225 121.705 120.500 -0.033 0.000 2.955 68 R HA -0.067 4.273 4.340 0.000 0.000 0.334 68 R C -0.759 175.501 176.300 -0.067 0.000 0.778 68 R CA -0.368 55.717 56.100 -0.025 0.000 1.110 68 R CB 0.645 30.964 30.300 0.031 0.000 0.889 68 R HN 0.166 nan 8.270 nan 0.000 0.396 69 P HA -0.146 nan 4.420 nan 0.000 0.219 69 P C -0.252 176.918 177.300 -0.217 0.000 1.146 69 P CA 1.444 64.398 63.100 -0.242 0.000 0.808 69 P CB 0.198 31.684 31.700 -0.357 0.000 0.779 70 H N -1.034 118.043 119.070 0.011 0.000 2.630 70 H HA 0.457 5.013 4.556 0.000 0.000 0.343 70 H C 0.851 176.225 175.328 0.077 0.000 1.232 70 H CA -0.068 56.004 56.048 0.038 0.000 1.294 70 H CB 0.361 30.139 29.762 0.028 0.000 1.746 70 H HN 0.035 nan 8.280 nan 0.000 0.593 71 G N 0.991 109.936 108.800 0.240 0.000 2.342 71 G HA2 -0.242 3.718 3.960 0.000 0.000 0.267 71 G HA3 -0.242 3.718 3.960 0.000 0.000 0.267 71 G C -0.500 174.542 174.900 0.236 0.000 0.922 71 G CA 0.568 45.769 45.100 0.169 0.000 1.342 71 G HN 0.453 nan 8.290 nan 0.000 0.430 72 F N 0.982 120.953 119.950 0.034 0.000 2.618 72 F HA 0.827 5.354 4.527 0.000 0.000 0.332 72 F C 0.038 175.829 175.800 -0.015 0.000 1.061 72 F CA -1.726 56.285 58.000 0.018 0.000 0.974 72 F CB 1.448 40.461 39.000 0.021 0.000 1.310 72 F HN 0.110 nan 8.300 nan 0.000 0.491 73 L N 5.155 125.666 121.223 -1.187 0.000 2.492 73 L HA 0.316 4.656 4.340 0.000 0.000 0.259 73 L C 0.759 176.893 176.870 -1.228 0.000 1.229 73 L CA -0.788 53.498 54.840 -0.924 0.000 0.903 73 L CB 1.224 42.926 42.059 -0.595 0.000 1.114 73 L HN 0.751 nan 8.230 nan 0.000 0.494 74 R N 0.890 120.734 120.500 -1.093 0.000 2.327 74 R HA -0.331 4.009 4.340 0.000 0.000 0.239 74 R C 1.730 177.850 176.300 -0.299 0.000 1.085 74 R CA 2.460 58.272 56.100 -0.480 0.000 0.890 74 R CB -0.502 29.708 30.300 -0.149 0.000 0.983 74 R HN 0.546 nan 8.270 nan 0.000 0.419 75 K N -0.153 120.089 120.400 -0.262 0.000 2.006 75 K HA -0.184 4.136 4.320 0.000 0.000 0.231 75 K C 2.240 178.889 176.600 0.083 0.000 0.989 75 K CA 2.275 58.509 56.287 -0.089 0.000 1.076 75 K CB -0.533 31.871 32.500 -0.161 0.000 0.715 75 K HN 0.162 nan 8.250 nan 0.000 0.490 76 F N -0.357 119.522 119.950 -0.118 0.000 2.063 76 F HA -0.325 4.202 4.527 0.000 0.000 0.297 76 F C 1.969 177.756 175.800 -0.022 0.000 1.099 76 F CA 0.874 58.835 58.000 -0.066 0.000 1.220 76 F CB -0.393 38.566 39.000 -0.069 0.000 0.972 76 F HN 0.758 nan 8.300 nan 0.000 0.487 77 G N -0.509 108.385 108.800 0.157 0.000 2.213 77 G HA2 -0.249 3.711 3.960 0.000 0.000 0.226 77 G HA3 -0.249 3.711 3.960 0.000 0.000 0.226 77 G C -0.142 175.001 174.900 0.405 0.000 0.992 77 G CA -0.089 45.189 45.100 0.296 0.000 0.632 77 G HN 0.142 nan 8.290 nan 0.000 0.511 78 L N 1.775 123.165 121.223 0.277 0.000 2.365 78 L HA 0.778 5.118 4.340 0.000 0.000 0.267 78 L C 1.250 178.281 176.870 0.268 0.000 1.033 78 L CA 0.057 55.048 54.840 0.252 0.000 0.802 78 L CB 1.622 43.788 42.059 0.178 0.000 1.267 78 L HN 0.435 nan 8.230 nan 0.000 0.457 79 S N -0.026 115.811 115.700 0.229 0.000 2.632 79 S HA 0.334 4.804 4.470 0.000 0.000 0.271 79 S C 1.118 175.799 174.600 0.135 0.000 1.260 79 S CA -0.494 57.831 58.200 0.208 0.000 1.010 79 S CB 0.976 64.275 63.200 0.164 0.000 0.965 79 S HN 0.657 nan 8.310 nan 0.000 0.534 80 R N 0.363 120.929 120.500 0.110 0.000 2.159 80 R HA -0.254 4.086 4.340 0.000 0.000 0.252 80 R C 1.789 178.135 176.300 0.076 0.000 1.144 80 R CA 2.626 58.772 56.100 0.077 0.000 0.961 80 R CB -1.098 29.240 30.300 0.064 0.000 0.877 80 R HN 0.852 nan 8.270 nan 0.000 0.444 81 I N -0.549 120.066 120.570 0.075 0.000 2.286 81 I HA -0.076 4.094 4.170 0.000 0.000 0.245 81 I C 1.983 178.138 176.117 0.064 0.000 1.104 81 I CA 1.255 62.593 61.300 0.062 0.000 1.397 81 I CB -0.427 37.605 38.000 0.054 0.000 1.072 81 I HN -0.075 nan 8.210 nan 0.000 0.417 82 K N 1.263 121.708 120.400 0.075 0.000 2.155 82 K HA 0.140 4.460 4.320 0.000 0.000 0.203 82 K C 2.307 178.956 176.600 0.081 0.000 1.052 82 K CA 0.967 57.297 56.287 0.072 0.000 0.948 82 K CB -0.641 31.906 32.500 0.078 0.000 0.728 82 K HN 0.305 nan 8.250 nan 0.000 0.448 83 V N 1.354 121.335 119.914 0.113 0.000 2.469 83 V HA -0.241 3.879 4.120 0.000 0.000 0.251 83 V C 2.573 178.733 176.094 0.110 0.000 1.064 83 V CA 1.818 64.209 62.300 0.152 0.000 1.066 83 V CB -0.467 31.491 31.823 0.225 0.000 0.667 83 V HN 0.316 nan 8.190 nan 0.000 0.461 84 R N 0.162 120.713 120.500 0.085 0.000 2.052 84 R HA -0.156 4.184 4.340 0.000 0.000 0.226 84 R C 2.466 178.790 176.300 0.041 0.000 1.145 84 R CA 1.647 57.785 56.100 0.063 0.000 0.952 84 R CB -0.381 29.953 30.300 0.055 0.000 0.847 84 R HN 0.605 nan 8.270 nan 0.000 0.431 85 E N -0.232 119.991 120.200 0.037 0.000 2.208 85 E HA -0.260 4.090 4.350 0.000 0.000 0.202 85 E C 1.393 178.002 176.600 0.015 0.000 1.014 85 E CA 1.619 58.034 56.400 0.025 0.000 0.819 85 E CB -0.049 29.666 29.700 0.026 0.000 0.735 85 E HN 0.507 nan 8.360 nan 0.000 0.469 86 A N 0.512 123.340 122.820 0.013 0.000 1.956 86 A HA 0.290 4.610 4.320 0.000 0.000 0.212 86 A C 2.318 179.888 177.584 -0.024 0.000 1.188 86 A CA 0.928 52.961 52.037 -0.008 0.000 0.675 86 A CB -0.431 18.560 19.000 -0.016 0.000 0.845 86 A HN 0.374 nan 8.150 nan 0.000 0.455 87 A N -0.038 122.772 122.820 -0.015 0.000 1.859 87 A HA -0.197 4.123 4.320 0.000 0.000 0.217 87 A C 2.060 179.638 177.584 -0.011 0.000 1.198 87 A CA 2.212 54.235 52.037 -0.022 0.000 0.629 87 A CB -0.579 18.434 19.000 0.023 0.000 0.830 87 A HN 0.385 nan 8.150 nan 0.000 0.446 88 M N -0.456 119.147 119.600 0.005 0.000 2.446 88 M HA -0.080 4.400 4.480 0.000 0.000 0.263 88 M C 2.000 178.299 176.300 -0.002 0.000 1.066 88 M CA 1.159 56.463 55.300 0.006 0.000 1.087 88 M CB -1.230 31.378 32.600 0.012 0.000 1.406 88 M HN 0.440 nan 8.290 nan 0.000 0.459 89 R N -0.846 119.650 120.500 -0.007 0.000 2.075 89 R HA 0.173 4.513 4.340 0.000 0.000 0.220 89 R C 1.424 177.714 176.300 -0.017 0.000 1.118 89 R CA 1.085 57.179 56.100 -0.010 0.000 0.986 89 R CB -0.044 30.250 30.300 -0.010 0.000 0.884 89 R HN 0.491 nan 8.270 nan 0.000 0.439 90 G N 0.601 109.383 108.800 -0.029 0.000 2.173 90 G HA2 -0.139 3.821 3.960 0.000 0.000 0.142 90 G HA3 -0.139 3.821 3.960 0.000 0.000 0.142 90 G C 0.475 175.345 174.900 -0.050 0.000 1.019 90 G CA -0.202 44.876 45.100 -0.038 0.000 0.699 90 G HN 0.184 nan 8.290 nan 0.000 0.495 91 E N -0.278 119.889 120.200 -0.054 0.000 2.333 91 E HA 0.003 4.353 4.350 0.000 0.000 0.198 91 E C 0.765 177.307 176.600 -0.096 0.000 1.007 91 E CA 0.760 57.124 56.400 -0.060 0.000 0.845 91 E CB 0.335 30.006 29.700 -0.048 0.000 0.766 91 E HN 0.666 nan 8.360 nan 0.000 0.507 92 I N 2.824 123.313 120.570 -0.136 0.000 2.389 92 I HA 0.175 4.345 4.170 0.000 0.000 0.288 92 I C -2.191 173.825 176.117 -0.168 0.000 0.999 92 I CA -2.285 58.885 61.300 -0.216 0.000 1.129 92 I CB 1.692 39.453 38.000 -0.398 0.000 1.288 92 I HN -0.218 nan 8.210 nan 0.000 0.444 93 P HA 0.195 nan 4.420 nan 0.000 0.275 93 P C 0.721 177.972 177.300 -0.081 0.000 1.228 93 P CA -0.014 63.034 63.100 -0.087 0.000 0.786 93 P CB 1.218 32.880 31.700 -0.063 0.000 0.927 94 G N 0.810 109.583 108.800 -0.046 0.000 2.166 94 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 94 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 94 G C -0.326 174.566 174.900 -0.014 0.000 0.986 94 G CA 0.407 45.494 45.100 -0.023 0.000 0.683 94 G HN 0.642 nan 8.290 nan 0.000 0.527 95 L N 0.150 121.350 121.223 -0.039 0.000 2.341 95 L HA 0.907 5.247 4.340 0.000 0.000 0.278 95 L C -0.167 176.706 176.870 0.005 0.000 1.005 95 L CA -0.472 54.361 54.840 -0.011 0.000 0.818 95 L CB 1.413 43.415 42.059 -0.095 0.000 1.259 95 L HN 0.503 nan 8.230 nan 0.000 0.418 96 K N 2.300 122.725 120.400 0.042 0.000 2.571 96 K HA 0.473 4.793 4.320 0.000 0.000 0.289 96 K C -1.244 175.398 176.600 0.069 0.000 1.028 96 K CA -1.094 55.219 56.287 0.043 0.000 0.895 96 K CB 0.830 33.349 32.500 0.033 0.000 1.534 96 K HN 0.124 nan 8.250 nan 0.000 0.421 97 K N 1.451 121.889 120.400 0.063 0.000 2.366 97 K HA 0.093 4.413 4.320 0.000 0.000 0.279 97 K C -0.037 176.628 176.600 0.108 0.000 1.098 97 K CA 0.456 56.789 56.287 0.077 0.000 1.087 97 K CB 0.076 32.608 32.500 0.053 0.000 0.901 97 K HN 0.691 nan 8.250 nan 0.000 0.463 98 A N 2.577 125.491 122.820 0.158 0.000 2.406 98 A HA 0.270 4.590 4.320 0.000 0.000 0.243 98 A C 0.272 178.031 177.584 0.290 0.000 1.082 98 A CA 0.073 52.264 52.037 0.257 0.000 0.786 98 A CB 0.487 19.697 19.000 0.351 0.000 1.029 98 A HN 0.615 nan 8.150 nan 0.000 0.495 99 S N 0.207 116.161 115.700 0.423 0.000 2.583 99 S HA 0.573 5.043 4.470 0.000 0.000 0.294 99 S C -1.268 173.579 174.600 0.412 0.000 1.121 99 S CA 0.031 58.371 58.200 0.233 0.000 0.910 99 S CB 0.002 63.248 63.200 0.076 0.000 1.102 99 S HN 1.832 nan 8.310 nan 0.000 0.451 100 W N 0.000 121.302 121.300 0.003 0.000 2.388 100 W HA 0.000 4.660 4.660 0.000 0.000 0.303 100 W CA 0.000 57.346 57.345 0.002 0.000 1.226 100 W CB 0.000 29.461 29.460 0.002 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535