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 2p3d_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPI VTIKVEGQLR EALLDTGADD TVLEDINLSG KWKPKIIGGI DATA SEQUENCE RGFVKVKQYE DILIEICGHR AVGAVLVGPT PANIIGRNML TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.123 63.100 0.039 0.000 0.800 1 P CB 0.000 31.722 31.700 0.036 0.000 0.726 2 Q N 0.797 120.614 119.800 0.028 0.000 2.339 2 Q HA 0.593 4.944 4.340 0.019 0.000 0.268 2 Q C -1.045 174.975 176.000 0.033 0.000 1.027 2 Q CA -0.546 55.274 55.803 0.028 0.000 0.759 2 Q CB 0.821 29.582 28.738 0.037 0.000 1.244 2 Q HN 0.346 nan 8.270 nan 0.000 0.464 3 I N 4.434 125.017 120.570 0.022 0.000 2.312 3 I HA 0.215 4.396 4.170 0.019 0.000 0.290 3 I C 0.728 176.861 176.117 0.028 0.000 1.008 3 I CA -0.573 60.742 61.300 0.026 0.000 1.226 3 I CB 1.304 39.307 38.000 0.006 0.000 1.371 3 I HN 0.647 nan 8.210 nan 0.000 0.468 4 T N 3.782 118.378 114.554 0.069 0.000 2.788 4 T HA 0.391 4.753 4.350 0.019 0.000 0.287 4 T C 0.594 175.287 174.700 -0.011 0.000 1.007 4 T CA -0.572 61.563 62.100 0.059 0.000 1.005 4 T CB 1.417 70.447 68.868 0.269 0.000 1.012 4 T HN 0.481 nan 8.240 nan 0.000 0.530 5 L N -0.145 120.955 121.223 -0.204 0.000 2.910 5 L HA 0.301 4.653 4.340 0.019 0.000 0.252 5 L C 1.179 177.916 176.870 -0.220 0.000 1.195 5 L CA -0.534 54.182 54.840 -0.208 0.000 1.003 5 L CB -0.248 41.664 42.059 -0.246 0.000 1.328 5 L HN 0.772 nan 8.230 nan 0.000 0.540 6 W N 0.808 122.100 121.300 -0.014 0.000 2.363 6 W HA -0.127 4.545 4.660 0.019 0.000 0.296 6 W C 1.543 178.053 176.519 -0.014 0.000 1.212 6 W CA 0.471 57.808 57.345 -0.014 0.000 1.260 6 W CB -0.029 29.425 29.460 -0.010 0.000 1.131 6 W HN -0.025 nan 8.180 nan 0.000 0.530 7 K N -0.240 120.268 120.400 0.179 0.000 2.313 7 K HA 0.402 4.733 4.320 0.019 0.000 0.235 7 K C -0.212 176.410 176.600 0.037 0.000 1.035 7 K CA -0.854 55.488 56.287 0.092 0.000 0.868 7 K CB 0.872 33.422 32.500 0.082 0.000 1.232 7 K HN -0.301 nan 8.250 nan 0.000 0.459 8 R N 1.723 122.234 120.500 0.019 0.000 2.522 8 R HA 0.095 4.446 4.340 0.019 0.000 0.284 8 R C -1.875 174.424 176.300 -0.000 0.000 1.032 8 R CA -1.197 54.902 56.100 -0.002 0.000 1.049 8 R CB 0.157 30.454 30.300 -0.005 0.000 0.956 8 R HN 0.422 nan 8.270 nan 0.000 0.422 9 P HA 0.055 nan 4.420 nan 0.000 0.230 9 P C -0.505 176.787 177.300 -0.013 0.000 1.791 9 P CA 0.083 63.176 63.100 -0.011 0.000 1.020 9 P CB -0.011 31.674 31.700 -0.024 0.000 1.977 10 I N 2.722 123.288 120.570 -0.006 0.000 2.474 10 I HA 0.207 4.388 4.170 0.019 0.000 0.287 10 I C 1.075 177.188 176.117 -0.007 0.000 1.048 10 I CA -0.721 60.574 61.300 -0.009 0.000 1.383 10 I CB 1.138 39.135 38.000 -0.005 0.000 1.412 10 I HN 0.028 nan 8.210 nan 0.000 0.531 11 V N 2.184 122.092 119.914 -0.011 0.000 3.102 11 V HA 0.621 4.753 4.120 0.019 0.000 0.312 11 V C 0.048 176.138 176.094 -0.006 0.000 1.135 11 V CA -0.743 61.553 62.300 -0.008 0.000 1.022 11 V CB 1.647 33.462 31.823 -0.014 0.000 1.056 11 V HN 0.711 nan 8.190 nan 0.000 0.436 12 T N 4.239 118.793 114.554 0.001 0.000 2.851 12 T HA 0.615 4.977 4.350 0.019 0.000 0.298 12 T C 0.008 174.709 174.700 0.002 0.000 0.977 12 T CA 0.334 62.435 62.100 0.002 0.000 1.126 12 T CB 0.109 68.981 68.868 0.007 0.000 0.916 12 T HN 0.922 nan 8.240 nan 0.000 0.529 13 I N 0.022 120.589 120.570 -0.004 0.000 2.892 13 I HA 0.886 5.068 4.170 0.019 0.000 0.306 13 I C -0.766 175.348 176.117 -0.005 0.000 1.078 13 I CA -1.489 59.809 61.300 -0.004 0.000 1.032 13 I CB 2.284 40.277 38.000 -0.012 0.000 1.229 13 I HN 0.331 nan 8.210 nan 0.000 0.435 14 K N 3.912 124.310 120.400 -0.003 0.000 2.579 14 K HA 0.638 4.969 4.320 0.019 0.000 0.250 14 K C -2.110 174.483 176.600 -0.011 0.000 0.952 14 K CA -0.461 55.823 56.287 -0.006 0.000 0.857 14 K CB 1.741 34.242 32.500 0.001 0.000 1.123 14 K HN 0.603 nan 8.250 nan 0.000 0.433 15 V N 4.508 124.409 119.914 -0.021 0.000 2.349 15 V HA 0.326 4.457 4.120 0.019 0.000 0.284 15 V C -0.528 175.547 176.094 -0.032 0.000 1.014 15 V CA -0.750 61.531 62.300 -0.031 0.000 0.826 15 V CB 0.891 32.683 31.823 -0.051 0.000 1.009 15 V HN 1.003 nan 8.190 nan 0.000 0.431 16 E N 3.494 123.680 120.200 -0.023 0.000 2.291 16 E HA -0.245 4.117 4.350 0.019 0.000 0.181 16 E C 1.262 177.852 176.600 -0.015 0.000 1.480 16 E CA 0.511 56.901 56.400 -0.018 0.000 0.674 16 E CB -1.071 28.613 29.700 -0.027 0.000 1.108 16 E HN 1.535 nan 8.360 nan 0.000 0.357 17 G N 1.101 109.895 108.800 -0.010 0.000 2.186 17 G HA2 -0.381 3.590 3.960 0.019 0.000 0.266 17 G HA3 -0.381 3.590 3.960 0.019 0.000 0.266 17 G C 0.073 174.967 174.900 -0.011 0.000 0.982 17 G CA 1.093 46.188 45.100 -0.008 0.000 0.670 17 G HN 0.438 nan 8.290 nan 0.000 0.533 18 Q N -0.427 119.363 119.800 -0.017 0.000 2.333 18 Q HA 0.643 4.995 4.340 0.019 0.000 0.268 18 Q C 0.119 176.108 176.000 -0.018 0.000 1.007 18 Q CA -0.749 55.042 55.803 -0.019 0.000 0.810 18 Q CB 1.879 30.601 28.738 -0.027 0.000 1.264 18 Q HN 0.330 nan 8.270 nan 0.000 0.452 19 L N 2.851 124.065 121.223 -0.014 0.000 2.331 19 L HA 0.501 4.852 4.340 0.019 0.000 0.278 19 L C 0.279 177.140 176.870 -0.015 0.000 1.106 19 L CA -0.096 54.737 54.840 -0.012 0.000 0.824 19 L CB 0.467 42.521 42.059 -0.007 0.000 1.142 19 L HN 0.472 nan 8.230 nan 0.000 0.443 20 R N 1.541 122.032 120.500 -0.016 0.000 2.888 20 R HA 0.463 4.815 4.340 0.019 0.000 0.264 20 R C -1.081 175.210 176.300 -0.015 0.000 1.045 20 R CA -0.924 55.165 56.100 -0.019 0.000 0.962 20 R CB 2.369 32.654 30.300 -0.027 0.000 1.210 20 R HN 0.540 nan 8.270 nan 0.000 0.479 21 E N 0.437 120.627 120.200 -0.016 0.000 2.133 21 E HA 0.482 4.843 4.350 0.019 0.000 0.274 21 E C -1.360 175.229 176.600 -0.018 0.000 0.930 21 E CA -0.443 55.948 56.400 -0.014 0.000 0.770 21 E CB 1.878 31.572 29.700 -0.011 0.000 1.104 21 E HN 0.545 nan 8.360 nan 0.000 0.403 22 A N 3.319 126.128 122.820 -0.019 0.000 2.380 22 A HA 0.578 4.909 4.320 0.019 0.000 0.315 22 A C -1.333 176.237 177.584 -0.022 0.000 1.101 22 A CA -0.740 51.284 52.037 -0.023 0.000 0.771 22 A CB 1.031 20.016 19.000 -0.025 0.000 1.287 22 A HN 0.540 nan 8.150 nan 0.000 0.436 23 L N 1.993 123.201 121.223 -0.025 0.000 2.275 23 L HA 0.553 4.904 4.340 0.019 0.000 0.288 23 L C -0.827 176.025 176.870 -0.030 0.000 1.046 23 L CA -0.160 54.665 54.840 -0.026 0.000 0.805 23 L CB 0.654 42.696 42.059 -0.028 0.000 1.193 23 L HN 0.575 nan 8.230 nan 0.000 0.426 24 L N 5.178 126.383 121.223 -0.031 0.000 2.385 24 L HA 0.289 4.641 4.340 0.019 0.000 0.281 24 L C -0.372 176.476 176.870 -0.036 0.000 1.106 24 L CA 0.027 54.846 54.840 -0.034 0.000 0.856 24 L CB 0.259 42.295 42.059 -0.037 0.000 1.186 24 L HN 0.633 nan 8.230 nan 0.000 0.453 25 D N 2.212 122.591 120.400 -0.035 0.000 2.454 25 D HA 0.100 4.751 4.640 0.019 0.000 0.247 25 D C 1.165 177.443 176.300 -0.036 0.000 1.129 25 D CA -0.371 53.607 54.000 -0.038 0.000 0.877 25 D CB 1.533 42.310 40.800 -0.039 0.000 1.082 25 D HN 0.585 nan 8.370 nan 0.000 0.537 26 T N -0.142 114.389 114.554 -0.037 0.000 3.035 26 T HA 0.025 4.387 4.350 0.019 0.000 0.268 26 T C 1.572 176.254 174.700 -0.031 0.000 1.109 26 T CA 0.607 62.688 62.100 -0.031 0.000 1.119 26 T CB 0.054 68.904 68.868 -0.030 0.000 0.900 26 T HN 0.304 nan 8.240 nan 0.000 0.503 27 G N 0.564 109.341 108.800 -0.039 0.000 3.383 27 G HA2 0.551 4.523 3.960 0.019 0.000 0.251 27 G HA3 0.551 4.523 3.960 0.019 0.000 0.251 27 G C 0.183 175.058 174.900 -0.042 0.000 1.203 27 G CA -0.071 45.005 45.100 -0.040 0.000 0.852 27 G HN 0.809 nan 8.290 nan 0.000 0.531 28 A N 0.117 122.915 122.820 -0.037 0.000 2.335 28 A HA 0.558 4.889 4.320 0.019 0.000 0.304 28 A C 0.509 178.077 177.584 -0.027 0.000 1.118 28 A CA -0.543 51.471 52.037 -0.039 0.000 0.757 28 A CB 1.192 20.167 19.000 -0.041 0.000 1.188 28 A HN 0.036 nan 8.150 nan 0.000 0.460 29 D N 0.918 121.303 120.400 -0.025 0.000 2.117 29 D HA -0.057 4.594 4.640 0.019 0.000 0.197 29 D C 0.048 176.344 176.300 -0.008 0.000 0.987 29 D CA 1.643 55.636 54.000 -0.012 0.000 0.829 29 D CB 0.228 41.024 40.800 -0.006 0.000 0.961 29 D HN 0.607 nan 8.370 nan 0.000 0.460 30 D N -0.687 119.706 120.400 -0.012 0.000 2.449 30 D HA 0.311 4.962 4.640 0.019 0.000 0.250 30 D C -0.339 175.953 176.300 -0.012 0.000 1.050 30 D CA -0.292 53.706 54.000 -0.005 0.000 1.024 30 D CB 1.414 42.214 40.800 0.001 0.000 1.218 30 D HN -0.262 nan 8.370 nan 0.000 0.566 31 T N 0.431 114.982 114.554 -0.005 0.000 2.771 31 T HA 0.472 4.833 4.350 0.019 0.000 0.281 31 T C -0.376 174.315 174.700 -0.015 0.000 0.982 31 T CA -0.510 61.582 62.100 -0.013 0.000 0.978 31 T CB 0.945 69.809 68.868 -0.008 0.000 0.930 31 T HN 0.009 nan 8.240 nan 0.000 0.447 32 V N 5.174 125.071 119.914 -0.027 0.000 2.407 32 V HA 0.452 4.583 4.120 0.019 0.000 0.291 32 V C -0.861 175.207 176.094 -0.043 0.000 1.018 32 V CA -0.958 61.322 62.300 -0.033 0.000 0.842 32 V CB 1.443 33.242 31.823 -0.040 0.000 0.996 32 V HN 0.577 nan 8.190 nan 0.000 0.426 33 L N 3.785 124.976 121.223 -0.053 0.000 2.295 33 L HA 0.475 4.826 4.340 0.019 0.000 0.285 33 L C 0.407 177.237 176.870 -0.068 0.000 1.035 33 L CA -0.250 54.551 54.840 -0.064 0.000 0.806 33 L CB 1.510 43.518 42.059 -0.085 0.000 1.214 33 L HN 0.812 nan 8.230 nan 0.000 0.426 34 E N 3.793 123.958 120.200 -0.058 0.000 1.996 34 E HA 0.101 4.462 4.350 0.019 0.000 0.280 34 E C -0.773 175.794 176.600 -0.056 0.000 1.092 34 E CA -0.295 56.074 56.400 -0.053 0.000 0.862 34 E CB 0.157 29.832 29.700 -0.042 0.000 1.066 34 E HN 0.590 nan 8.360 nan 0.000 0.396 35 D N 2.929 123.292 120.400 -0.062 0.000 2.708 35 D HA -0.215 4.436 4.640 0.019 0.000 0.236 35 D C -0.273 175.991 176.300 -0.060 0.000 1.146 35 D CA 1.253 55.218 54.000 -0.058 0.000 0.662 35 D CB -1.833 38.941 40.800 -0.042 0.000 1.059 35 D HN 0.559 nan 8.370 nan 0.000 0.428 36 I N -3.038 117.483 120.570 -0.081 0.000 2.437 36 I HA 0.358 4.539 4.170 0.019 0.000 0.279 36 I C -0.259 175.790 176.117 -0.113 0.000 1.028 36 I CA -1.104 60.147 61.300 -0.082 0.000 1.142 36 I CB 1.112 39.068 38.000 -0.074 0.000 1.266 36 I HN -0.313 nan 8.210 nan 0.000 0.461 37 N N 6.364 125.015 118.700 -0.081 0.000 2.217 37 N HA 0.112 4.863 4.740 0.019 0.000 0.268 37 N C -0.919 174.518 175.510 -0.122 0.000 1.290 37 N CA 0.666 53.671 53.050 -0.075 0.000 0.831 37 N CB 0.347 38.825 38.487 -0.014 0.000 1.057 37 N HN 0.621 nan 8.380 nan 0.000 0.481 38 L N 1.665 122.758 121.223 -0.217 0.000 2.298 38 L HA 0.323 4.674 4.340 0.019 0.000 0.284 38 L C 0.285 177.150 176.870 -0.007 0.000 1.013 38 L CA -0.945 53.734 54.840 -0.268 0.000 0.824 38 L CB 1.194 42.817 42.059 -0.727 0.000 1.221 38 L HN 0.604 nan 8.230 nan 0.000 0.418 39 S N 2.095 117.822 115.700 0.044 0.000 2.561 39 S HA 0.477 4.959 4.470 0.019 0.000 0.294 39 S C 0.462 175.195 174.600 0.223 0.000 1.294 39 S CA 0.182 58.456 58.200 0.123 0.000 1.055 39 S CB 0.924 64.167 63.200 0.071 0.000 0.819 39 S HN 1.126 nan 8.310 nan 0.000 0.503 40 G N 1.611 110.559 108.800 0.247 0.000 2.423 40 G HA2 0.147 4.119 3.960 0.019 0.000 0.684 40 G HA3 0.147 4.119 3.960 0.019 0.000 0.684 40 G C -0.942 174.109 174.900 0.251 0.000 1.309 40 G CA -0.585 44.666 45.100 0.252 0.000 0.950 40 G HN 1.116 nan 8.290 nan 0.000 0.587 41 K N -0.415 120.041 120.400 0.093 0.000 2.087 41 K HA 0.823 5.154 4.320 0.019 0.000 0.255 41 K C 0.396 176.881 176.600 -0.191 0.000 0.988 41 K CA -0.629 55.610 56.287 -0.081 0.000 0.915 41 K CB 1.542 33.959 32.500 -0.137 0.000 1.043 41 K HN 1.087 nan 8.250 nan 0.000 0.457 42 W N -0.575 120.465 121.300 -0.433 0.000 3.040 42 W HA 0.575 5.248 4.660 0.021 0.000 0.344 42 W C -1.334 175.022 176.519 -0.271 0.000 1.201 42 W CA -1.050 55.958 57.345 -0.562 0.000 1.119 42 W CB 0.694 29.532 29.460 -1.036 0.000 1.478 42 W HN 0.308 nan 8.180 nan 0.000 0.586 43 K N 0.902 121.413 120.400 0.186 0.000 2.426 43 K HA 0.489 4.820 4.320 0.019 0.000 0.251 43 K C -2.754 174.076 176.600 0.382 0.000 0.941 43 K CA -2.139 54.225 56.287 0.128 0.000 0.808 43 K CB 1.908 34.432 32.500 0.040 0.000 1.265 43 K HN 0.043 nan 8.250 nan 0.000 0.432 44 P HA 0.383 nan 4.420 nan 0.000 0.275 44 P C -0.875 176.530 177.300 0.175 0.000 1.228 44 P CA -0.433 62.870 63.100 0.338 0.000 0.786 44 P CB 0.684 32.546 31.700 0.270 0.000 0.927 45 K N 1.531 122.011 120.400 0.133 0.000 2.575 45 K HA 0.657 4.989 4.320 0.019 0.000 0.279 45 K C -1.670 174.987 176.600 0.095 0.000 0.969 45 K CA -0.457 55.891 56.287 0.102 0.000 0.868 45 K CB 1.481 34.037 32.500 0.093 0.000 1.457 45 K HN 0.315 nan 8.250 nan 0.000 0.426 46 I N 4.637 125.280 120.570 0.122 0.000 2.500 46 I HA 0.400 4.581 4.170 0.019 0.000 0.286 46 I C -0.498 175.755 176.117 0.226 0.000 1.063 46 I CA -0.865 60.541 61.300 0.176 0.000 1.062 46 I CB 1.397 39.517 38.000 0.201 0.000 1.223 46 I HN 0.540 nan 8.210 nan 0.000 0.435 47 I N 2.616 123.245 120.570 0.097 0.000 2.428 47 I HA 0.838 5.019 4.170 0.019 0.000 0.296 47 I C 0.448 176.282 176.117 -0.472 0.000 0.985 47 I CA -0.476 60.776 61.300 -0.081 0.000 1.260 47 I CB 1.588 39.528 38.000 -0.099 0.000 1.389 47 I HN 0.517 nan 8.210 nan 0.000 0.484 48 G N 2.428 110.553 108.800 -1.126 0.000 2.441 48 G HA2 0.727 4.699 3.960 0.019 0.000 0.334 48 G HA3 0.727 4.699 3.960 0.019 0.000 0.334 48 G C -0.429 174.007 174.900 -0.773 0.000 1.161 48 G CA -0.435 43.488 45.100 -1.962 0.000 0.935 48 G HN 1.014 nan 8.290 nan 0.000 0.488 49 G N -0.747 107.744 108.800 -0.515 0.000 3.214 49 G HA2 0.461 4.432 3.960 0.019 0.000 0.188 49 G HA3 0.461 4.432 3.960 0.019 0.000 0.188 49 G C -0.882 173.927 174.900 -0.152 0.000 1.126 49 G CA -0.651 44.298 45.100 -0.252 0.000 0.796 49 G HN 0.511 nan 8.290 nan 0.000 0.631 50 I N 1.377 121.891 120.570 -0.095 0.000 2.396 50 I HA 0.432 4.613 4.170 0.019 0.000 0.289 50 I C 1.083 177.179 176.117 -0.034 0.000 1.056 50 I CA 0.399 61.668 61.300 -0.052 0.000 1.365 50 I CB 1.191 39.166 38.000 -0.042 0.000 1.407 50 I HN 0.904 nan 8.210 nan 0.000 0.509 51 R N 4.728 125.224 120.500 -0.007 0.000 1.175 51 R HA -0.144 4.207 4.340 0.019 0.000 0.012 51 R C 0.314 176.643 176.300 0.050 0.000 0.961 51 R CA 1.370 57.480 56.100 0.016 0.000 1.989 51 R CB -1.592 28.714 30.300 0.010 0.000 0.117 51 R HN 0.828 nan 8.270 nan 0.000 0.732 52 G N -1.965 106.857 108.800 0.036 0.000 3.176 52 G HA2 0.623 4.595 3.960 0.019 0.000 0.272 52 G HA3 0.623 4.595 3.960 0.019 0.000 0.272 52 G C -1.437 173.513 174.900 0.084 0.000 1.349 52 G CA -0.330 44.839 45.100 0.115 0.000 0.953 52 G HN 0.079 nan 8.290 nan 0.000 0.559 53 F N 0.819 120.767 119.950 -0.004 0.000 2.496 53 F HA 0.468 4.994 4.527 -0.002 0.000 0.341 53 F C 0.490 176.288 175.800 -0.005 0.000 1.134 53 F CA -0.706 57.292 58.000 -0.003 0.000 0.968 53 F CB 2.088 41.088 39.000 -0.000 0.000 1.205 53 F HN 0.365 nan 8.300 nan 0.000 0.436 54 V N 1.110 121.070 119.914 0.076 0.000 2.743 54 V HA 0.591 4.722 4.120 0.019 0.000 0.301 54 V C -0.408 175.725 176.094 0.066 0.000 1.057 54 V CA -1.010 61.321 62.300 0.052 0.000 1.006 54 V CB 1.457 33.279 31.823 -0.002 0.000 1.024 54 V HN 0.642 nan 8.190 nan 0.000 0.473 55 K N 3.025 123.450 120.400 0.042 0.000 2.201 55 K HA 0.706 5.038 4.320 0.019 0.000 0.278 55 K C -0.491 176.100 176.600 -0.016 0.000 1.027 55 K CA -0.498 55.808 56.287 0.033 0.000 0.909 55 K CB 1.727 34.244 32.500 0.028 0.000 1.062 55 K HN 0.924 nan 8.250 nan 0.000 0.465 56 V N -1.072 118.829 119.914 -0.022 0.000 3.102 56 V HA 0.495 4.627 4.120 0.019 0.000 0.312 56 V C -1.168 174.848 176.094 -0.130 0.000 1.135 56 V CA -1.277 60.979 62.300 -0.072 0.000 1.022 56 V CB 1.839 33.645 31.823 -0.030 0.000 1.056 56 V HN 0.635 nan 8.190 nan 0.000 0.436 57 K N 2.343 122.600 120.400 -0.239 0.000 2.234 57 K HA 0.444 4.775 4.320 0.019 0.000 0.277 57 K C -0.620 175.991 176.600 0.018 0.000 1.038 57 K CA -0.303 55.756 56.287 -0.380 0.000 0.888 57 K CB 1.786 33.737 32.500 -0.915 0.000 1.091 57 K HN 0.840 nan 8.250 nan 0.000 0.467 58 Q N 3.159 123.022 119.800 0.104 0.000 2.256 58 Q HA 0.194 4.545 4.340 0.019 0.000 0.254 58 Q C -1.441 174.657 176.000 0.163 0.000 0.916 58 Q CA -0.532 55.372 55.803 0.169 0.000 0.932 58 Q CB 0.640 29.455 28.738 0.127 0.000 1.207 58 Q HN 0.453 nan 8.270 nan 0.000 0.426 59 Y N 2.027 122.388 120.300 0.101 0.000 2.376 59 Y HA 0.317 4.878 4.550 0.017 0.000 0.340 59 Y C 0.038 175.982 175.900 0.074 0.000 0.965 59 Y CA -0.981 57.187 58.100 0.114 0.000 1.078 59 Y CB 1.519 40.035 38.460 0.093 0.000 1.193 59 Y HN 0.565 nan 8.280 nan 0.000 0.452 60 E N 1.675 121.992 120.200 0.194 0.000 2.322 60 E HA 0.125 4.486 4.350 0.019 0.000 0.257 60 E C -0.074 176.597 176.600 0.118 0.000 1.155 60 E CA -0.154 56.321 56.400 0.124 0.000 0.936 60 E CB 0.530 30.278 29.700 0.080 0.000 1.130 60 E HN 0.718 nan 8.360 nan 0.000 0.465 61 D N -0.337 120.111 120.400 0.080 0.000 2.997 61 D HA -0.210 4.442 4.640 0.019 0.000 0.226 61 D C 0.236 176.576 176.300 0.067 0.000 1.189 61 D CA 0.666 54.704 54.000 0.065 0.000 0.834 61 D CB -1.050 39.784 40.800 0.057 0.000 1.105 61 D HN 0.222 nan 8.370 nan 0.000 0.415 62 I N 1.200 121.815 120.570 0.076 0.000 2.618 62 I HA 0.019 4.200 4.170 0.019 0.000 0.284 62 I C 1.146 177.280 176.117 0.029 0.000 1.146 62 I CA -0.264 61.066 61.300 0.050 0.000 1.425 62 I CB 0.420 38.440 38.000 0.033 0.000 1.383 62 I HN 0.106 nan 8.210 nan 0.000 0.562 63 L N 8.032 129.266 121.223 0.019 0.000 2.278 63 L HA 0.414 4.766 4.340 0.019 0.000 0.287 63 L C -0.406 176.467 176.870 0.005 0.000 1.072 63 L CA -0.251 54.598 54.840 0.015 0.000 0.819 63 L CB 0.352 42.420 42.059 0.015 0.000 1.176 63 L HN 0.417 nan 8.230 nan 0.000 0.435 64 I N 4.624 125.199 120.570 0.008 0.000 2.406 64 I HA 0.237 4.419 4.170 0.019 0.000 0.290 64 I C -0.288 175.837 176.117 0.014 0.000 0.999 64 I CA -0.573 60.729 61.300 0.003 0.000 1.124 64 I CB 2.032 40.031 38.000 -0.003 0.000 1.289 64 I HN 0.574 nan 8.210 nan 0.000 0.441 65 E N 7.491 127.699 120.200 0.013 0.000 2.046 65 E HA 0.406 4.767 4.350 0.019 0.000 0.279 65 E C -1.042 175.576 176.600 0.030 0.000 0.989 65 E CA -0.359 56.057 56.400 0.027 0.000 0.798 65 E CB 0.655 30.368 29.700 0.021 0.000 1.086 65 E HN 0.461 nan 8.360 nan 0.000 0.399 66 I N 4.817 125.413 120.570 0.044 0.000 2.307 66 I HA 0.148 4.329 4.170 0.019 0.000 0.289 66 I C 0.022 176.171 176.117 0.053 0.000 1.021 66 I CA -0.882 60.434 61.300 0.026 0.000 1.224 66 I CB 1.211 39.208 38.000 -0.005 0.000 1.376 66 I HN 0.708 nan 8.210 nan 0.000 0.470 67 C N 6.393 125.720 119.300 0.045 0.000 3.409 67 C HA -0.192 4.279 4.460 0.019 0.000 0.273 67 C C 1.690 176.792 174.990 0.187 0.000 1.375 67 C CA 0.930 59.989 59.018 0.069 0.000 2.175 67 C CB -2.332 25.419 27.740 0.020 0.000 1.410 67 C HN 1.286 nan 8.230 nan 0.000 0.550 68 G N 0.300 109.190 108.800 0.149 0.000 2.267 68 G HA2 -0.244 3.727 3.960 0.019 0.000 0.257 68 G HA3 -0.244 3.727 3.960 0.019 0.000 0.257 68 G C -0.071 174.894 174.900 0.108 0.000 0.998 68 G CA 0.630 45.808 45.100 0.129 0.000 0.620 68 G HN 1.031 nan 8.290 nan 0.000 0.529 69 H N 1.555 120.626 119.070 0.002 0.000 2.476 69 H HA 0.425 4.993 4.556 0.019 0.000 0.328 69 H C 0.967 176.296 175.328 0.001 0.000 1.073 69 H CA -0.559 55.490 56.048 0.002 0.000 1.229 69 H CB 0.885 30.649 29.762 0.003 0.000 1.432 69 H HN 0.622 nan 8.280 nan 0.000 0.477 70 R N 1.965 122.526 120.500 0.103 0.000 2.649 70 R HA 0.693 5.044 4.340 0.019 0.000 0.270 70 R C -0.889 175.449 176.300 0.063 0.000 1.105 70 R CA -0.773 55.366 56.100 0.064 0.000 1.193 70 R CB 0.701 31.022 30.300 0.035 0.000 1.120 70 R HN 0.588 nan 8.270 nan 0.000 0.561 71 A N 0.830 123.675 122.820 0.041 0.000 2.547 71 A HA 0.378 4.709 4.320 0.019 0.000 0.300 71 A C -1.288 176.312 177.584 0.026 0.000 1.061 71 A CA -0.833 51.224 52.037 0.033 0.000 0.808 71 A CB 1.522 20.540 19.000 0.029 0.000 1.304 71 A HN 0.411 nan 8.150 nan 0.000 0.393 72 V N 1.592 121.522 119.914 0.026 0.000 2.481 72 V HA 0.896 5.027 4.120 0.019 0.000 0.286 72 V C 0.844 176.955 176.094 0.029 0.000 1.042 72 V CA 0.759 63.075 62.300 0.027 0.000 0.928 72 V CB 1.514 33.353 31.823 0.028 0.000 0.986 72 V HN 1.755 nan 8.190 nan 0.000 0.462 73 G N 2.251 111.071 108.800 0.034 0.000 2.550 73 G HA2 0.634 4.605 3.960 0.019 0.000 0.293 73 G HA3 0.634 4.605 3.960 0.019 0.000 0.293 73 G C -0.985 173.947 174.900 0.053 0.000 1.402 73 G CA -0.235 44.888 45.100 0.037 0.000 0.784 73 G HN 0.985 nan 8.290 nan 0.000 0.482 74 A N -0.579 122.274 122.820 0.056 0.000 2.488 74 A HA 0.582 4.914 4.320 0.019 0.000 0.249 74 A C -0.138 177.489 177.584 0.072 0.000 1.083 74 A CA -0.040 52.043 52.037 0.078 0.000 0.768 74 A CB 0.532 19.573 19.000 0.069 0.000 1.017 74 A HN 1.310 nan 8.150 nan 0.000 0.496 75 V N 4.704 124.679 119.914 0.102 0.000 2.487 75 V HA 0.312 4.443 4.120 0.019 0.000 0.298 75 V C -0.138 176.022 176.094 0.109 0.000 1.028 75 V CA -0.381 61.958 62.300 0.065 0.000 0.860 75 V CB 1.571 33.401 31.823 0.010 0.000 0.991 75 V HN 0.788 nan 8.190 nan 0.000 0.427 76 L N 5.431 126.692 121.223 0.063 0.000 2.326 76 L HA 0.642 4.993 4.340 0.019 0.000 0.278 76 L C -0.618 176.259 176.870 0.012 0.000 1.092 76 L CA -0.620 54.258 54.840 0.063 0.000 0.810 76 L CB 1.585 43.661 42.059 0.028 0.000 1.153 76 L HN 0.328 nan 8.230 nan 0.000 0.439 77 V N 1.925 121.846 119.914 0.012 0.000 2.483 77 V HA 0.921 5.052 4.120 0.019 0.000 0.297 77 V C 0.257 176.301 176.094 -0.084 0.000 1.027 77 V CA -0.364 61.899 62.300 -0.062 0.000 0.855 77 V CB 1.383 33.136 31.823 -0.117 0.000 0.995 77 V HN 0.991 nan 8.190 nan 0.000 0.424 78 G N 4.747 113.500 108.800 -0.079 0.000 2.451 78 G HA2 0.537 4.509 3.960 0.019 0.000 0.292 78 G HA3 0.537 4.509 3.960 0.019 0.000 0.292 78 G C -3.302 171.563 174.900 -0.059 0.000 1.427 78 G CA -0.772 44.282 45.100 -0.077 0.000 0.792 78 G HN 0.393 nan 8.290 nan 0.000 0.498 79 P HA 0.201 nan 4.420 nan 0.000 0.241 79 P C 0.072 177.351 177.300 -0.036 0.000 1.760 79 P CA 0.382 63.459 63.100 -0.038 0.000 1.081 79 P CB 0.151 31.833 31.700 -0.030 0.000 1.975 80 T N 1.760 116.290 114.554 -0.040 0.000 2.929 80 T HA 0.442 4.804 4.350 0.019 0.000 0.284 80 T C -1.748 172.930 174.700 -0.036 0.000 1.014 80 T CA -2.383 59.693 62.100 -0.040 0.000 1.051 80 T CB 1.172 70.013 68.868 -0.045 0.000 1.028 80 T HN -0.100 nan 8.240 nan 0.000 0.485 81 P HA 0.243 nan 4.420 nan 0.000 0.221 81 P C -0.295 176.988 177.300 -0.029 0.000 1.150 81 P CA 0.411 63.494 63.100 -0.028 0.000 0.800 81 P CB 0.214 31.898 31.700 -0.027 0.000 0.787 82 A N -1.122 121.679 122.820 -0.032 0.000 2.527 82 A HA 0.527 4.859 4.320 0.019 0.000 0.293 82 A C -0.888 176.676 177.584 -0.035 0.000 1.117 82 A CA -0.737 51.282 52.037 -0.031 0.000 0.723 82 A CB 0.775 19.758 19.000 -0.029 0.000 1.313 82 A HN -0.198 nan 8.150 nan 0.000 0.411 83 N N 0.964 119.644 118.700 -0.033 0.000 2.475 83 N HA 0.323 5.074 4.740 0.019 0.000 0.267 83 N C -0.862 174.628 175.510 -0.034 0.000 1.169 83 N CA 0.496 53.525 53.050 -0.036 0.000 0.947 83 N CB 0.568 39.034 38.487 -0.034 0.000 1.061 83 N HN 0.507 nan 8.380 nan 0.000 0.466 84 I N 3.235 123.784 120.570 -0.036 0.000 2.382 84 I HA 0.257 4.438 4.170 0.019 0.000 0.286 84 I C -0.220 175.878 176.117 -0.031 0.000 1.002 84 I CA -0.795 60.484 61.300 -0.035 0.000 1.135 84 I CB 1.415 39.391 38.000 -0.039 0.000 1.288 84 I HN 0.148 nan 8.210 nan 0.000 0.448 85 I N 5.902 126.454 120.570 -0.030 0.000 2.281 85 I HA 0.267 4.448 4.170 0.019 0.000 0.293 85 I C 1.027 177.128 176.117 -0.026 0.000 1.085 85 I CA 0.065 61.349 61.300 -0.026 0.000 1.257 85 I CB 0.313 38.296 38.000 -0.028 0.000 1.430 85 I HN 0.572 nan 8.210 nan 0.000 0.489 86 G N 5.658 114.445 108.800 -0.022 0.000 2.580 86 G HA2 0.287 4.258 3.960 0.019 0.000 0.278 86 G HA3 0.287 4.258 3.960 0.019 0.000 0.278 86 G C 1.024 175.915 174.900 -0.016 0.000 1.212 86 G CA -0.530 44.558 45.100 -0.020 0.000 0.939 86 G HN 0.592 nan 8.290 nan 0.000 0.513 87 R N 0.258 120.749 120.500 -0.014 0.000 2.133 87 R HA -0.202 4.149 4.340 0.019 0.000 0.247 87 R C 2.478 178.776 176.300 -0.004 0.000 1.151 87 R CA 1.671 57.765 56.100 -0.009 0.000 0.971 87 R CB -0.352 29.944 30.300 -0.007 0.000 0.866 87 R HN 0.778 nan 8.270 nan 0.000 0.447 88 N N 0.803 119.503 118.700 -0.000 0.000 2.132 88 N HA -0.227 4.524 4.740 0.019 0.000 0.191 88 N C 1.491 177.004 175.510 0.006 0.000 1.015 88 N CA 1.758 54.812 53.050 0.006 0.000 0.864 88 N CB -0.109 38.385 38.487 0.012 0.000 1.006 88 N HN 0.228 nan 8.380 nan 0.000 0.430 89 M N 0.246 119.846 119.600 0.000 0.000 2.394 89 M HA 0.195 4.686 4.480 0.019 0.000 0.266 89 M C 2.332 178.627 176.300 -0.009 0.000 1.098 89 M CA 0.278 55.577 55.300 -0.002 0.000 1.149 89 M CB -0.592 32.004 32.600 -0.006 0.000 1.369 89 M HN 0.112 nan 8.290 nan 0.000 0.450 90 L N 0.360 121.574 121.223 -0.015 0.000 2.141 90 L HA -0.157 4.194 4.340 0.019 0.000 0.209 90 L C 2.486 179.345 176.870 -0.019 0.000 1.094 90 L CA 1.615 56.440 54.840 -0.025 0.000 0.763 90 L CB -0.867 41.177 42.059 -0.025 0.000 0.908 90 L HN 0.411 nan 8.230 nan 0.000 0.437 91 T N -3.647 110.902 114.554 -0.007 0.000 2.867 91 T HA -0.199 4.162 4.350 0.019 0.000 0.268 91 T C 1.722 176.425 174.700 0.004 0.000 1.057 91 T CA 0.871 62.970 62.100 -0.001 0.000 1.136 91 T CB -0.161 68.709 68.868 0.004 0.000 0.874 91 T HN 0.363 nan 8.240 nan 0.000 0.466 92 Q N 1.018 120.822 119.800 0.007 0.000 2.137 92 Q HA 0.185 4.536 4.340 0.019 0.000 0.198 92 Q C 2.353 178.370 176.000 0.028 0.000 0.960 92 Q CA 1.164 56.978 55.803 0.019 0.000 0.847 92 Q CB -0.418 28.333 28.738 0.021 0.000 0.915 92 Q HN 0.817 nan 8.270 nan 0.000 0.448 93 I N -2.358 118.215 120.570 0.005 0.000 3.605 93 I HA 0.233 4.415 4.170 0.019 0.000 0.301 93 I C 0.658 176.761 176.117 -0.024 0.000 1.267 93 I CA 0.540 61.834 61.300 -0.011 0.000 1.236 93 I CB -0.806 37.119 38.000 -0.125 0.000 1.010 93 I HN 0.181 nan 8.210 nan 0.000 0.491 94 G N 1.686 110.487 108.800 0.001 0.000 2.338 94 G HA2 -0.323 3.648 3.960 0.019 0.000 0.296 94 G HA3 -0.323 3.648 3.960 0.019 0.000 0.296 94 G C 0.104 174.992 174.900 -0.020 0.000 1.040 94 G CA 0.210 45.313 45.100 0.004 0.000 1.004 94 G HN 0.648 nan 8.290 nan 0.000 0.509 95 C N 1.798 121.077 119.300 -0.035 0.000 2.369 95 C HA 0.876 5.348 4.460 0.019 0.000 0.358 95 C C 0.957 175.937 174.990 -0.017 0.000 1.274 95 C CA 0.483 59.477 59.018 -0.041 0.000 1.935 95 C CB -0.095 27.610 27.740 -0.058 0.000 2.431 95 C HN 0.967 nan 8.230 nan 0.000 0.545 96 T N 4.849 119.398 114.554 -0.008 0.000 2.907 96 T HA 0.572 4.933 4.350 0.019 0.000 0.292 96 T C -0.659 174.053 174.700 0.020 0.000 1.043 96 T CA -0.753 61.351 62.100 0.007 0.000 1.003 96 T CB 1.072 69.945 68.868 0.008 0.000 1.084 96 T HN 0.620 nan 8.240 nan 0.000 0.483 97 L N 1.889 123.138 121.223 0.043 0.000 2.371 97 L HA 0.480 4.832 4.340 0.019 0.000 0.272 97 L C 0.052 177.001 176.870 0.131 0.000 1.124 97 L CA -0.533 54.357 54.840 0.083 0.000 0.816 97 L CB 0.738 42.858 42.059 0.103 0.000 1.129 97 L HN 0.772 nan 8.230 nan 0.000 0.448 98 N N 3.135 121.940 118.700 0.175 0.000 2.533 98 N HA 0.555 5.307 4.740 0.019 0.000 0.289 98 N C -1.294 174.370 175.510 0.257 0.000 1.103 98 N CA -0.464 52.674 53.050 0.146 0.000 0.877 98 N CB 1.438 39.962 38.487 0.061 0.000 1.419 98 N HN 0.421 nan 8.380 nan 0.000 0.517 99 F N 0.000 119.937 119.950 -0.022 0.000 2.286 99 F HA 0.000 4.539 4.527 0.020 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.021 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574