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 3aid_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.310 177.300 0.016 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 2.389 122.202 119.800 0.021 0.000 2.257 2 Q HA 0.336 nan 4.340 nan 0.000 0.255 2 Q C -0.593 175.417 176.000 0.017 0.000 0.920 2 Q CA -0.377 55.436 55.803 0.016 0.000 0.927 2 Q CB 1.108 29.858 28.738 0.020 0.000 1.229 2 Q HN 0.167 8.453 8.270 0.026 0.000 0.433 3 I N 4.706 125.280 120.570 0.006 0.000 2.382 3 I HA 0.128 nan 4.170 nan 0.000 0.285 3 I C -0.348 175.762 176.117 -0.012 0.000 1.007 3 I CA -0.499 60.803 61.300 0.005 0.000 1.142 3 I CB 0.182 38.181 38.000 -0.002 0.000 1.289 3 I HN 0.256 8.466 8.210 0.000 0.000 0.453 4 T N 4.563 119.116 114.554 -0.002 0.000 2.874 4 T HA 0.219 nan 4.350 nan 0.000 0.281 4 T C 0.635 175.281 174.700 -0.090 0.000 0.994 4 T CA -0.870 61.191 62.100 -0.065 0.000 1.015 4 T CB 1.300 70.130 68.868 -0.063 0.000 1.028 4 T HN 0.167 8.426 8.240 0.031 0.000 0.523 5 L N -0.273 120.812 121.223 -0.231 0.000 2.741 5 L HA 0.378 nan 4.340 nan 0.000 0.237 5 L C 0.671 177.444 176.870 -0.162 0.000 1.178 5 L CA -1.041 53.689 54.840 -0.184 0.000 0.973 5 L CB -1.453 40.489 42.059 -0.195 0.000 1.255 5 L HN 0.354 8.395 8.230 -0.315 0.000 0.498 6 W N 0.848 122.142 121.300 -0.010 0.000 2.342 6 W HA -0.353 nan 4.660 nan 0.000 0.297 6 W C 0.323 176.836 176.519 -0.010 0.000 1.213 6 W CA 0.935 58.274 57.345 -0.010 0.000 1.251 6 W CB -0.106 29.349 29.460 -0.008 0.000 1.136 6 W HN 0.175 8.136 8.180 -0.261 0.063 0.526 7 K N -2.159 118.371 120.400 0.217 0.000 2.312 7 K HA 0.262 nan 4.320 nan 0.000 0.236 7 K C -0.940 175.692 176.600 0.053 0.000 1.079 7 K CA -1.922 54.433 56.287 0.113 0.000 0.900 7 K CB 0.744 33.302 32.500 0.097 0.000 1.297 7 K HN -0.734 7.647 8.250 0.218 0.000 0.498 8 R N 0.199 120.721 120.500 0.037 0.000 2.570 8 R HA 0.037 nan 4.340 nan 0.000 0.277 8 R C -1.299 175.010 176.300 0.015 0.000 1.039 8 R CA -0.880 55.229 56.100 0.016 0.000 1.065 8 R CB -0.552 29.756 30.300 0.012 0.000 0.964 8 R HN 0.340 8.635 8.270 0.042 0.000 0.428 9 P HA 0.144 nan 4.420 nan 0.000 0.225 9 P C -1.849 175.452 177.300 0.001 0.000 1.830 9 P CA -0.775 62.326 63.100 0.001 0.000 1.051 9 P CB -0.494 31.200 31.700 -0.010 0.000 1.929 10 L N 2.936 124.164 121.223 0.007 0.000 2.369 10 L HA 0.449 nan 4.340 nan 0.000 0.279 10 L C 0.489 177.363 176.870 0.007 0.000 1.108 10 L CA -0.188 54.655 54.840 0.006 0.000 0.852 10 L CB -1.077 40.987 42.059 0.008 0.000 1.169 10 L HN -0.368 7.815 8.230 0.012 0.054 0.452 11 V N 0.460 120.376 119.914 0.004 0.000 3.096 11 V HA 0.582 nan 4.120 nan 0.000 0.319 11 V C -0.518 175.580 176.094 0.008 0.000 1.103 11 V CA -3.211 59.094 62.300 0.007 0.000 1.016 11 V CB 2.931 34.757 31.823 0.005 0.000 1.090 11 V HN 0.799 8.989 8.190 0.000 0.000 0.449 12 T N 3.801 118.362 114.554 0.013 0.000 2.817 12 T HA 0.736 nan 4.350 nan 0.000 0.293 12 T C -1.355 173.353 174.700 0.015 0.000 0.964 12 T CA 1.209 63.316 62.100 0.012 0.000 1.085 12 T CB -0.193 68.683 68.868 0.013 0.000 0.921 12 T HN 0.464 8.714 8.240 0.017 0.000 0.502 13 I N 0.838 121.413 120.570 0.008 0.000 2.608 13 I HA 1.038 nan 4.170 nan 0.000 0.295 13 I C -2.519 173.600 176.117 0.003 0.000 1.049 13 I CA -2.123 59.181 61.300 0.008 0.000 1.063 13 I CB 3.549 41.550 38.000 0.003 0.000 1.248 13 I HN 0.835 9.048 8.210 0.004 0.000 0.424 14 R N 3.228 123.730 120.500 0.004 0.000 2.393 14 R HA 0.794 nan 4.340 nan 0.000 0.315 14 R C -1.118 175.177 176.300 -0.008 0.000 0.952 14 R CA -1.205 54.893 56.100 -0.003 0.000 0.842 14 R CB 1.945 32.245 30.300 -0.000 0.000 1.163 14 R HN 0.899 9.063 8.270 0.010 0.112 0.450 15 I N 1.320 121.879 120.570 -0.018 0.000 2.498 15 I HA 0.558 nan 4.170 nan 0.000 0.290 15 I C -0.046 176.051 176.117 -0.034 0.000 1.032 15 I CA -1.198 60.084 61.300 -0.028 0.000 1.073 15 I CB 1.591 39.566 38.000 -0.043 0.000 1.251 15 I HN 0.334 8.533 8.210 -0.018 0.000 0.426 16 G N 7.873 116.652 108.800 -0.034 0.000 2.514 16 G HA2 -0.399 nan 3.960 nan 0.000 0.265 16 G HA3 -0.399 nan 3.960 nan 0.000 0.265 16 G C -0.180 174.708 174.900 -0.021 0.000 1.150 16 G CA 0.731 45.812 45.100 -0.032 0.000 0.959 16 G HN 0.602 8.874 8.290 -0.030 0.000 0.556 17 G N 2.736 111.524 108.800 -0.019 0.000 3.605 17 G HA2 0.149 nan 3.960 nan 0.000 0.277 17 G HA3 0.149 nan 3.960 nan 0.000 0.277 17 G C -0.905 173.986 174.900 -0.014 0.000 1.093 17 G CA -0.385 44.706 45.100 -0.014 0.000 0.821 17 G HN 0.344 8.620 8.290 -0.022 0.000 0.532 18 Q N -0.096 119.692 119.800 -0.019 0.000 2.261 18 Q HA 0.132 nan 4.340 nan 0.000 0.252 18 Q C -1.188 174.803 176.000 -0.014 0.000 0.915 18 Q CA -1.342 54.450 55.803 -0.018 0.000 0.915 18 Q CB 1.594 30.317 28.738 -0.025 0.000 1.204 18 Q HN -0.028 8.023 8.270 -0.023 0.206 0.421 19 L N 2.915 124.131 121.223 -0.011 0.000 2.257 19 L HA 0.355 nan 4.340 nan 0.000 0.290 19 L C -0.742 176.123 176.870 -0.009 0.000 1.044 19 L CA -0.450 54.385 54.840 -0.008 0.000 0.810 19 L CB 0.742 42.798 42.059 -0.005 0.000 1.193 19 L HN 0.313 8.536 8.230 -0.011 0.000 0.425 20 K N 5.617 126.012 120.400 -0.008 0.000 2.340 20 K HA 0.484 nan 4.320 nan 0.000 0.244 20 K C -1.777 174.821 176.600 -0.004 0.000 0.973 20 K CA -2.848 53.435 56.287 -0.008 0.000 0.828 20 K CB 2.828 35.321 32.500 -0.012 0.000 1.226 20 K HN 0.769 9.015 8.250 -0.006 0.000 0.437 21 E N -0.434 119.764 120.200 -0.004 0.000 2.204 21 E HA 0.703 nan 4.350 nan 0.000 0.276 21 E C -1.562 175.036 176.600 -0.004 0.000 0.974 21 E CA -1.256 55.144 56.400 -0.002 0.000 0.815 21 E CB 1.519 31.219 29.700 0.000 0.000 1.119 21 E HN 0.287 8.644 8.360 -0.005 0.000 0.393 22 A N 0.960 123.778 122.820 -0.003 0.000 2.572 22 A HA 0.673 nan 4.320 nan 0.000 0.295 22 A C -2.387 175.194 177.584 -0.005 0.000 1.072 22 A CA -0.980 51.054 52.037 -0.005 0.000 0.691 22 A CB 3.761 22.757 19.000 -0.006 0.000 1.291 22 A HN 1.004 9.044 8.150 -0.001 0.109 0.404 23 L N -0.113 121.106 121.223 -0.007 0.000 2.281 23 L HA 0.380 nan 4.340 nan 0.000 0.285 23 L C -0.494 176.369 176.870 -0.012 0.000 1.074 23 L CA -0.651 54.184 54.840 -0.009 0.000 0.817 23 L CB 0.874 42.927 42.059 -0.010 0.000 1.168 23 L HN 0.659 8.884 8.230 -0.008 0.000 0.434 24 L N 6.094 127.309 121.223 -0.014 0.000 2.600 24 L HA -0.117 nan 4.340 nan 0.000 0.278 24 L C -1.007 175.852 176.870 -0.018 0.000 1.139 24 L CA 0.491 55.320 54.840 -0.018 0.000 0.933 24 L CB -1.069 40.977 42.059 -0.022 0.000 1.266 24 L HN 0.378 8.602 8.230 -0.011 0.000 0.471 25 D N 6.478 126.867 120.400 -0.017 0.000 2.464 25 D HA 0.243 nan 4.640 nan 0.000 0.243 25 D C 0.777 177.067 176.300 -0.016 0.000 1.104 25 D CA -1.210 52.780 54.000 -0.017 0.000 0.883 25 D CB 1.807 42.596 40.800 -0.017 0.000 1.050 25 D HN 0.052 8.412 8.370 -0.017 0.000 0.524 26 T N 0.976 115.521 114.554 -0.015 0.000 3.007 26 T HA -0.036 nan 4.350 nan 0.000 0.270 26 T C 0.993 175.686 174.700 -0.011 0.000 1.107 26 T CA 1.703 63.797 62.100 -0.011 0.000 1.118 26 T CB -0.384 68.481 68.868 -0.006 0.000 0.889 26 T HN 0.350 8.580 8.240 -0.017 0.000 0.506 27 G N 0.981 109.772 108.800 -0.015 0.000 2.572 27 G HA2 -0.069 nan 3.960 nan 0.000 0.216 27 G HA3 -0.069 nan 3.960 nan 0.000 0.216 27 G C -0.965 173.924 174.900 -0.019 0.000 1.133 27 G CA -0.018 45.072 45.100 -0.017 0.000 0.791 27 G HN -0.440 7.974 8.290 -0.017 -0.134 0.538 28 A N 0.317 123.126 122.820 -0.018 0.000 2.320 28 A HA 0.223 nan 4.320 nan 0.000 0.287 28 A C -0.343 177.234 177.584 -0.011 0.000 1.181 28 A CA -0.992 51.035 52.037 -0.017 0.000 0.831 28 A CB 0.911 19.901 19.000 -0.017 0.000 1.102 28 A HN -0.433 7.544 8.150 -0.016 0.163 0.513 29 D N 3.974 124.368 120.400 -0.010 0.000 2.144 29 D HA -0.266 nan 4.640 nan 0.000 0.199 29 D C -0.064 176.237 176.300 0.002 0.000 0.984 29 D CA 2.675 56.673 54.000 -0.003 0.000 0.834 29 D CB 0.191 40.990 40.800 -0.002 0.000 0.955 29 D HN 0.547 8.908 8.370 -0.016 0.000 0.465 30 D N -4.598 115.803 120.400 0.002 0.000 2.477 30 D HA 0.215 nan 4.640 nan 0.000 0.234 30 D C -0.795 175.509 176.300 0.007 0.000 1.048 30 D CA -0.961 53.044 54.000 0.009 0.000 0.959 30 D CB 3.078 43.888 40.800 0.016 0.000 1.408 30 D HN -0.552 7.787 8.370 -0.004 0.028 0.496 31 T N 2.320 116.883 114.554 0.015 0.000 2.733 31 T HA 0.211 nan 4.350 nan 0.000 0.294 31 T C -1.090 173.619 174.700 0.016 0.000 0.956 31 T CA 0.169 62.276 62.100 0.012 0.000 0.987 31 T CB 0.422 69.298 68.868 0.014 0.000 0.920 31 T HN 0.462 8.715 8.240 0.022 0.000 0.470 32 V N 8.548 128.466 119.914 0.007 0.000 2.350 32 V HA 0.794 nan 4.120 nan 0.000 0.285 32 V C -1.865 174.229 176.094 0.000 0.000 1.014 32 V CA -0.712 61.592 62.300 0.007 0.000 0.831 32 V CB 1.123 32.945 31.823 -0.001 0.000 1.000 32 V HN 0.863 9.054 8.190 0.001 0.000 0.433 33 L N 7.464 128.688 121.223 0.001 0.000 2.322 33 L HA 0.781 nan 4.340 nan 0.000 0.269 33 L C -1.034 175.828 176.870 -0.014 0.000 1.012 33 L CA -2.615 52.219 54.840 -0.010 0.000 0.815 33 L CB 3.494 45.542 42.059 -0.018 0.000 1.295 33 L HN 1.000 9.237 8.230 0.011 0.000 0.438 34 E N 1.258 121.446 120.200 -0.020 0.000 2.409 34 E HA -0.145 nan 4.350 nan 0.000 0.257 34 E C -0.628 175.953 176.600 -0.032 0.000 1.150 34 E CA -0.427 55.959 56.400 -0.023 0.000 0.942 34 E CB 0.529 30.216 29.700 -0.021 0.000 0.979 34 E HN 0.349 9.027 8.360 -0.020 -0.331 0.447 35 E N 1.861 122.042 120.200 -0.032 0.000 2.729 35 E HA -0.243 nan 4.350 nan 0.000 0.246 35 E C -1.702 174.870 176.600 -0.047 0.000 0.984 35 E CA 1.312 57.688 56.400 -0.041 0.000 0.951 35 E CB -0.177 29.501 29.700 -0.037 0.000 0.914 35 E HN 0.223 8.567 8.360 -0.027 0.000 0.509 36 M N 1.602 121.164 119.600 -0.063 0.000 2.578 36 M HA 0.172 nan 4.480 nan 0.000 0.276 36 M C -1.959 174.285 176.300 -0.094 0.000 1.245 36 M CA -0.551 54.704 55.300 -0.075 0.000 0.871 36 M CB 3.636 36.185 32.600 -0.086 0.000 1.722 36 M HN -0.483 7.769 8.290 -0.064 0.000 0.473 37 N N 0.841 119.493 118.700 -0.079 0.000 2.438 37 N HA 0.211 nan 4.740 nan 0.000 0.282 37 N C -1.397 174.036 175.510 -0.127 0.000 1.037 37 N CA -0.152 52.855 53.050 -0.071 0.000 0.942 37 N CB 0.342 38.818 38.487 -0.019 0.000 1.136 37 N HN 0.039 8.379 8.380 -0.066 0.000 0.481 38 L N 5.466 126.574 121.223 -0.191 0.000 2.370 38 L HA 0.473 nan 4.340 nan 0.000 0.266 38 L C -2.129 174.697 176.870 -0.073 0.000 1.002 38 L CA -3.579 51.087 54.840 -0.290 0.000 0.818 38 L CB 2.321 43.884 42.059 -0.827 0.000 1.325 38 L HN 0.114 8.281 8.230 -0.104 0.000 0.418 39 P HA 0.121 nan 4.420 nan 0.000 0.266 39 P C -0.394 177.004 177.300 0.163 0.000 1.215 39 P CA -0.048 63.090 63.100 0.063 0.000 0.763 39 P CB 0.211 31.931 31.700 0.033 0.000 0.806 40 G N 3.478 112.421 108.800 0.237 0.000 2.331 40 G HA2 -0.095 nan 3.960 nan 0.000 0.402 40 G HA3 -0.095 nan 3.960 nan 0.000 0.402 40 G C -1.808 173.271 174.900 0.299 0.000 1.275 40 G CA -0.660 44.595 45.100 0.258 0.000 1.003 40 G HN -0.154 8.266 8.290 0.216 0.000 0.500 41 K N 1.924 122.419 120.400 0.159 0.000 2.144 41 K HA 0.359 nan 4.320 nan 0.000 0.270 41 K C -0.661 175.905 176.600 -0.058 0.000 1.005 41 K CA -0.381 55.902 56.287 -0.007 0.000 0.932 41 K CB 0.802 33.247 32.500 -0.091 0.000 1.021 41 K HN 0.105 8.441 8.250 0.144 0.000 0.462 42 W N -1.127 120.020 121.300 -0.254 0.000 3.031 42 W HA 0.487 nan 4.660 nan 0.000 0.337 42 W C -1.717 174.657 176.519 -0.242 0.000 1.187 42 W CA -1.710 55.379 57.345 -0.427 0.000 1.166 42 W CB 1.611 30.485 29.460 -0.977 0.000 1.437 42 W HN -0.061 7.597 8.180 -0.870 0.000 0.551 43 K N -0.644 119.792 120.400 0.060 0.000 2.328 43 K HA 0.601 nan 4.320 nan 0.000 0.246 43 K C -2.146 174.666 176.600 0.354 0.000 0.955 43 K CA -3.264 53.055 56.287 0.052 0.000 0.817 43 K CB 1.045 33.532 32.500 -0.021 0.000 1.208 43 K HN -0.162 8.150 8.250 0.104 0.000 0.432 44 P HA 0.366 nan 4.420 nan 0.000 0.276 44 P C -1.196 176.181 177.300 0.129 0.000 1.252 44 P CA -0.761 62.494 63.100 0.258 0.000 0.802 44 P CB 0.753 32.620 31.700 0.279 0.000 1.035 45 K N 0.340 120.805 120.400 0.107 0.000 2.546 45 K HA 0.257 nan 4.320 nan 0.000 0.264 45 K C -1.541 175.117 176.600 0.096 0.000 0.937 45 K CA -0.806 55.534 56.287 0.088 0.000 0.833 45 K CB 3.676 36.227 32.500 0.085 0.000 1.378 45 K HN 0.365 8.679 8.250 0.107 0.000 0.432 46 M N 2.138 121.803 119.600 0.107 0.000 2.080 46 M HA 0.393 nan 4.480 nan 0.000 0.350 46 M C 0.042 176.529 176.300 0.311 0.000 1.173 46 M CA -1.451 53.959 55.300 0.183 0.000 1.052 46 M CB -0.688 31.970 32.600 0.096 0.000 1.577 46 M HN 0.284 8.628 8.290 0.089 0.000 0.455 47 I N -0.649 120.088 120.570 0.278 0.000 2.530 47 I HA 0.566 nan 4.170 nan 0.000 0.297 47 I C -1.950 174.075 176.117 -0.153 0.000 1.011 47 I CA -1.681 59.699 61.300 0.133 0.000 1.107 47 I CB 2.916 40.937 38.000 0.036 0.000 1.285 47 I HN 0.433 8.785 8.210 0.237 0.000 0.436 48 G N 2.116 110.527 108.800 -0.649 0.000 2.569 48 G HA2 0.643 nan 3.960 nan 0.000 0.300 48 G HA3 0.643 nan 3.960 nan 0.000 0.300 48 G C -1.700 172.829 174.900 -0.619 0.000 1.269 48 G CA -1.196 43.130 45.100 -1.291 0.000 0.959 48 G HN -0.009 8.057 8.290 -0.372 0.000 0.478 49 G N -1.440 107.068 108.800 -0.487 0.000 2.474 49 G HA2 -0.062 nan 3.960 nan 0.000 0.234 49 G HA3 -0.062 nan 3.960 nan 0.000 0.234 49 G C -1.734 173.070 174.900 -0.161 0.000 1.204 49 G CA 0.331 45.280 45.100 -0.252 0.000 0.939 49 G HN 0.166 8.001 8.290 -0.548 0.126 0.491 50 I N 0.952 121.462 120.570 -0.099 0.000 2.919 50 I HA -0.214 nan 4.170 nan 0.000 0.299 50 I C 1.184 177.271 176.117 -0.050 0.000 1.221 50 I CA 1.620 62.884 61.300 -0.061 0.000 1.424 50 I CB -1.765 36.208 38.000 -0.044 0.000 1.358 50 I HN 0.404 8.557 8.210 -0.094 0.000 0.551 51 G N 7.308 116.090 108.800 -0.029 0.000 2.258 51 G HA2 -0.248 nan 3.960 nan 0.000 0.233 51 G HA3 -0.248 nan 3.960 nan 0.000 0.233 51 G C -0.837 174.069 174.900 0.011 0.000 1.006 51 G CA -0.609 44.486 45.100 -0.009 0.000 0.620 51 G HN 0.600 8.876 8.290 -0.025 0.000 0.511 52 G N -0.271 108.519 108.800 -0.016 0.000 2.280 52 G HA2 -0.125 nan 3.960 nan 0.000 0.277 52 G HA3 -0.125 nan 3.960 nan 0.000 0.277 52 G C -2.429 172.427 174.900 -0.074 0.000 1.288 52 G CA -0.468 44.659 45.100 0.046 0.000 1.075 52 G HN -0.239 7.803 8.290 -0.066 0.208 0.480 53 F N 1.457 121.409 119.950 0.003 0.000 2.421 53 F HA 0.679 nan 4.527 nan 0.000 0.337 53 F C 0.177 175.979 175.800 0.003 0.000 1.105 53 F CA -0.380 57.623 58.000 0.004 0.000 1.049 53 F CB 1.864 40.867 39.000 0.005 0.000 1.139 53 F HN 0.022 8.557 8.300 0.392 0.000 0.479 54 I N -1.012 119.663 120.570 0.176 0.000 2.750 54 I HA 0.488 nan 4.170 nan 0.000 0.308 54 I C -1.938 174.255 176.117 0.128 0.000 1.016 54 I CA -1.824 59.546 61.300 0.117 0.000 1.098 54 I CB 3.337 41.367 38.000 0.050 0.000 1.279 54 I HN 0.835 9.118 8.210 0.121 0.000 0.454 55 K N 2.689 123.137 120.400 0.079 0.000 2.130 55 K HA 0.400 nan 4.320 nan 0.000 0.268 55 K C -1.516 175.101 176.600 0.028 0.000 0.983 55 K CA -0.543 55.781 56.287 0.060 0.000 0.893 55 K CB 1.350 33.878 32.500 0.046 0.000 1.066 55 K HN -0.027 8.260 8.250 0.062 0.000 0.450 56 V N 4.480 124.411 119.914 0.029 0.000 3.078 56 V HA 0.592 nan 4.120 nan 0.000 0.311 56 V C -2.002 174.087 176.094 -0.009 0.000 1.138 56 V CA -1.683 60.623 62.300 0.010 0.000 1.007 56 V CB 5.110 36.957 31.823 0.041 0.000 1.045 56 V HN 0.158 8.380 8.190 0.053 0.000 0.432 57 R N 0.950 121.415 120.500 -0.059 0.000 2.437 57 R HA 0.607 nan 4.340 nan 0.000 0.310 57 R C -1.906 174.398 176.300 0.005 0.000 0.955 57 R CA -1.844 54.195 56.100 -0.102 0.000 0.851 57 R CB 2.194 32.147 30.300 -0.577 0.000 1.161 57 R HN 0.927 9.055 8.270 -0.044 0.115 0.446 58 Q N 5.629 125.464 119.800 0.059 0.000 2.314 58 Q HA 0.305 nan 4.340 nan 0.000 0.257 58 Q C -1.217 174.798 176.000 0.025 0.000 0.975 58 Q CA -0.513 55.338 55.803 0.080 0.000 0.933 58 Q CB 1.366 30.154 28.738 0.084 0.000 1.195 58 Q HN 0.824 9.069 8.270 0.130 0.103 0.426 59 Y N 7.933 128.303 120.300 0.118 0.000 2.360 59 Y HA 0.201 nan 4.550 nan 0.000 0.337 59 Y C -1.192 174.753 175.900 0.076 0.000 1.039 59 Y CA -1.389 56.780 58.100 0.115 0.000 1.109 59 Y CB 1.621 40.139 38.460 0.097 0.000 1.201 59 Y HN 0.722 9.253 8.280 0.417 0.000 0.458 60 D N 1.909 122.447 120.400 0.231 0.000 2.268 60 D HA 0.104 nan 4.640 nan 0.000 0.249 60 D C -0.260 176.113 176.300 0.122 0.000 1.008 60 D CA -0.230 53.855 54.000 0.141 0.000 0.939 60 D CB 0.905 41.761 40.800 0.093 0.000 1.170 60 D HN 0.113 8.631 8.370 0.246 0.000 0.468 61 Q N -3.451 116.399 119.800 0.083 0.000 2.481 61 Q HA -0.462 nan 4.340 nan 0.000 0.258 61 Q C -0.499 175.533 176.000 0.053 0.000 0.961 61 Q CA 1.192 57.032 55.803 0.062 0.000 1.121 61 Q CB -1.360 27.411 28.738 0.055 0.000 1.503 61 Q HN 0.482 8.797 8.270 0.074 0.000 0.544 62 I N 0.551 121.154 120.570 0.055 0.000 2.533 62 I HA 0.148 nan 4.170 nan 0.000 0.284 62 I C -1.343 174.784 176.117 0.017 0.000 1.109 62 I CA -3.136 58.179 61.300 0.024 0.000 1.412 62 I CB -0.740 37.263 38.000 0.005 0.000 1.396 62 I HN -0.537 7.682 8.210 0.070 0.033 0.543 63 P HA 0.349 nan 4.420 nan 0.000 0.286 63 P C -2.298 175.003 177.300 0.002 0.000 1.269 63 P CA -0.955 62.150 63.100 0.009 0.000 0.787 63 P CB -0.044 31.660 31.700 0.007 0.000 0.920 64 V N 3.188 123.107 119.914 0.008 0.000 2.789 64 V HA 0.620 nan 4.120 nan 0.000 0.311 64 V C -2.736 173.368 176.094 0.018 0.000 1.073 64 V CA -2.457 59.847 62.300 0.007 0.000 0.921 64 V CB 4.182 36.006 31.823 0.001 0.000 1.009 64 V HN 0.598 8.687 8.190 0.015 0.110 0.426 65 E N 8.030 128.241 120.200 0.017 0.000 2.113 65 E HA 0.738 nan 4.350 nan 0.000 0.273 65 E C -2.347 174.277 176.600 0.039 0.000 0.924 65 E CA -1.835 54.584 56.400 0.032 0.000 0.764 65 E CB 2.819 32.533 29.700 0.024 0.000 1.104 65 E HN 0.544 8.909 8.360 0.008 0.000 0.406 66 I N 6.100 126.707 120.570 0.063 0.000 2.382 66 I HA 0.448 nan 4.170 nan 0.000 0.286 66 I C -0.449 175.732 176.117 0.107 0.000 1.002 66 I CA -1.528 59.805 61.300 0.056 0.000 1.135 66 I CB 1.516 39.530 38.000 0.023 0.000 1.288 66 I HN 0.765 9.024 8.210 0.083 0.000 0.448 67 C N 11.380 130.733 119.300 0.088 0.000 4.114 67 C HA -0.282 nan 4.460 nan 0.000 0.300 67 C C 0.324 175.445 174.990 0.218 0.000 1.423 67 C CA 1.648 60.745 59.018 0.130 0.000 2.034 67 C CB -3.081 24.725 27.740 0.111 0.000 1.299 67 C HN 1.127 9.389 8.230 0.054 0.000 0.727 68 G N -2.263 106.608 108.800 0.119 0.000 2.176 68 G HA2 -0.355 nan 3.960 nan 0.000 0.253 68 G HA3 -0.355 nan 3.960 nan 0.000 0.253 68 G C -0.961 173.891 174.900 -0.080 0.000 0.979 68 G CA 0.027 45.134 45.100 0.012 0.000 0.641 68 G HN 0.236 8.578 8.290 0.085 0.000 0.530 69 H N 1.897 120.968 119.070 0.001 0.000 2.495 69 H HA 0.228 nan 4.556 nan 0.000 0.348 69 H C -0.786 174.543 175.328 0.001 0.000 1.113 69 H CA -1.594 54.454 56.048 0.001 0.000 1.195 69 H CB 2.001 31.764 29.762 0.001 0.000 1.521 69 H HN 0.087 8.373 8.280 0.345 0.200 0.509 70 K N 3.736 124.191 120.400 0.093 0.000 2.402 70 K HA 0.092 nan 4.320 nan 0.000 0.285 70 K C -1.153 175.486 176.600 0.065 0.000 1.054 70 K CA -0.192 56.133 56.287 0.062 0.000 1.001 70 K CB -1.078 31.443 32.500 0.034 0.000 0.946 70 K HN 0.513 8.801 8.250 0.065 0.000 0.473 71 A N 4.717 127.566 122.820 0.048 0.000 2.346 71 A HA 0.714 nan 4.320 nan 0.000 0.313 71 A C -2.097 175.503 177.584 0.026 0.000 1.140 71 A CA -1.765 50.292 52.037 0.034 0.000 0.826 71 A CB 3.852 22.868 19.000 0.027 0.000 1.332 71 A HN 0.861 9.038 8.150 0.044 0.000 0.457 72 I N -1.396 119.189 120.570 0.025 0.000 2.548 72 I HA 0.559 nan 4.170 nan 0.000 0.287 72 I C -0.716 175.417 176.117 0.027 0.000 1.103 72 I CA -0.723 60.592 61.300 0.024 0.000 1.049 72 I CB 2.525 40.539 38.000 0.024 0.000 1.232 72 I HN 0.419 9.013 8.210 0.025 -0.370 0.429 73 G N 6.058 114.877 108.800 0.032 0.000 2.441 73 G HA2 0.114 nan 3.960 nan 0.000 0.225 73 G HA3 0.114 nan 3.960 nan 0.000 0.225 73 G C -2.214 172.718 174.900 0.053 0.000 1.200 73 G CA 0.607 45.731 45.100 0.040 0.000 0.947 73 G HN 0.546 8.762 8.290 0.030 0.092 0.484 74 T N 3.793 118.382 114.554 0.058 0.000 2.752 74 T HA 0.249 nan 4.350 nan 0.000 0.295 74 T C -0.509 174.237 174.700 0.076 0.000 0.923 74 T CA 1.101 63.248 62.100 0.079 0.000 1.112 74 T CB -0.498 68.414 68.868 0.073 0.000 0.884 74 T HN 0.147 8.416 8.240 0.048 0.000 0.525 75 V N 3.252 123.229 119.914 0.104 0.000 2.547 75 V HA 0.958 nan 4.120 nan 0.000 0.299 75 V C -1.608 174.570 176.094 0.140 0.000 1.040 75 V CA -2.715 59.639 62.300 0.090 0.000 0.913 75 V CB 1.987 33.837 31.823 0.046 0.000 0.992 75 V HN 0.151 8.425 8.190 0.141 0.000 0.449 76 L N 5.055 126.335 121.223 0.095 0.000 2.272 76 L HA 0.756 nan 4.340 nan 0.000 0.289 76 L C -1.421 175.496 176.870 0.077 0.000 1.032 76 L CA -1.441 53.457 54.840 0.097 0.000 0.810 76 L CB -0.031 42.064 42.059 0.061 0.000 1.205 76 L HN 0.436 8.704 8.230 0.063 0.000 0.422 77 V N 2.538 122.510 119.914 0.097 0.000 2.630 77 V HA 0.966 nan 4.120 nan 0.000 0.305 77 V C -1.665 174.425 176.094 -0.007 0.000 1.046 77 V CA -3.236 59.089 62.300 0.041 0.000 0.934 77 V CB 3.108 34.955 31.823 0.040 0.000 1.003 77 V HN 0.832 9.007 8.190 0.147 0.104 0.451 78 G N 2.292 111.080 108.800 -0.019 0.000 2.313 78 G HA2 0.276 nan 3.960 nan 0.000 0.296 78 G HA3 0.276 nan 3.960 nan 0.000 0.296 78 G C -3.503 171.386 174.900 -0.018 0.000 1.356 78 G CA 0.921 46.006 45.100 -0.025 0.000 0.833 78 G HN -0.253 8.028 8.290 -0.015 0.000 0.552 79 P HA 0.146 nan 4.420 nan 0.000 0.225 79 P C -1.515 175.780 177.300 -0.007 0.000 1.813 79 P CA -0.761 62.333 63.100 -0.011 0.000 1.013 79 P CB -1.582 30.114 31.700 -0.008 0.000 1.961 80 T N 3.197 117.745 114.554 -0.010 0.000 2.882 80 T HA 0.349 nan 4.350 nan 0.000 0.287 80 T C -0.291 174.403 174.700 -0.010 0.000 0.992 80 T CA -3.365 58.729 62.100 -0.010 0.000 1.076 80 T CB 0.805 69.666 68.868 -0.011 0.000 0.961 80 T HN -0.318 7.847 8.240 -0.012 0.069 0.490 81 P HA 0.049 nan 4.420 nan 0.000 0.234 81 P C -1.480 175.814 177.300 -0.009 0.000 1.167 81 P CA 0.507 63.602 63.100 -0.009 0.000 0.763 81 P CB 0.212 31.908 31.700 -0.007 0.000 0.835 82 V N -0.023 119.885 119.914 -0.010 0.000 2.888 82 V HA 0.179 nan 4.120 nan 0.000 0.309 82 V C -2.397 173.690 176.094 -0.011 0.000 1.114 82 V CA -1.245 61.049 62.300 -0.010 0.000 0.940 82 V CB 3.524 35.341 31.823 -0.010 0.000 1.021 82 V HN -0.266 7.860 8.190 -0.011 0.057 0.426 83 N N 7.415 126.109 118.700 -0.010 0.000 2.411 83 N HA 0.365 nan 4.740 nan 0.000 0.259 83 N C -1.335 174.169 175.510 -0.010 0.000 1.103 83 N CA 0.560 53.604 53.050 -0.010 0.000 0.954 83 N CB 0.184 38.664 38.487 -0.011 0.000 1.085 83 N HN 0.354 8.729 8.380 -0.009 0.000 0.485 84 I N 5.321 125.885 120.570 -0.010 0.000 2.389 84 I HA 0.430 nan 4.170 nan 0.000 0.288 84 I C -1.275 174.837 176.117 -0.008 0.000 0.999 84 I CA -0.898 60.396 61.300 -0.010 0.000 1.129 84 I CB 2.800 40.793 38.000 -0.013 0.000 1.288 84 I HN 0.918 9.122 8.210 -0.009 0.000 0.444 85 I N 8.101 128.665 120.570 -0.009 0.000 2.322 85 I HA 0.214 nan 4.170 nan 0.000 0.292 85 I C -0.247 175.863 176.117 -0.010 0.000 1.060 85 I CA -2.090 59.204 61.300 -0.009 0.000 1.309 85 I CB -1.928 36.064 38.000 -0.012 0.000 1.415 85 I HN 0.414 8.618 8.210 -0.011 0.000 0.492 86 G N 5.191 113.987 108.800 -0.006 0.000 2.547 86 G HA2 0.396 nan 3.960 nan 0.000 0.291 86 G HA3 0.396 nan 3.960 nan 0.000 0.291 86 G C 0.355 175.252 174.900 -0.006 0.000 1.211 86 G CA -1.480 43.616 45.100 -0.006 0.000 0.950 86 G HN -0.191 8.098 8.290 -0.003 0.000 0.504 87 R N 0.348 120.845 120.500 -0.006 0.000 2.170 87 R HA -0.535 nan 4.340 nan 0.000 0.242 87 R C 2.620 178.919 176.300 -0.002 0.000 1.145 87 R CA 4.099 60.196 56.100 -0.006 0.000 0.984 87 R CB -0.270 30.028 30.300 -0.004 0.000 0.869 87 R HN 0.745 8.910 8.270 -0.007 0.100 0.455 88 N N -0.538 118.164 118.700 0.003 0.000 2.223 88 N HA -0.264 nan 4.740 nan 0.000 0.185 88 N C 0.915 176.429 175.510 0.007 0.000 1.016 88 N CA 2.696 55.751 53.050 0.007 0.000 0.863 88 N CB -0.625 37.870 38.487 0.014 0.000 0.983 88 N HN -0.518 7.836 8.380 0.003 0.027 0.429 89 L N -1.462 119.763 121.223 0.003 0.000 2.286 89 L HA 0.093 nan 4.340 nan 0.000 0.203 89 L C 1.583 178.447 176.870 -0.011 0.000 1.068 89 L CA 1.479 56.320 54.840 0.000 0.000 0.811 89 L CB 0.394 42.454 42.059 0.002 0.000 0.989 89 L HN -0.698 7.506 8.230 0.002 0.027 0.467 90 L N -1.155 120.057 121.223 -0.017 0.000 2.089 90 L HA -0.462 nan 4.340 nan 0.000 0.213 90 L C 2.075 178.927 176.870 -0.030 0.000 1.079 90 L CA 2.974 57.796 54.840 -0.030 0.000 0.758 90 L CB -1.399 40.645 42.059 -0.026 0.000 0.891 90 L HN 0.010 8.232 8.230 -0.013 0.000 0.433 91 T N -4.923 109.621 114.554 -0.017 0.000 2.867 91 T HA -0.302 nan 4.350 nan 0.000 0.268 91 T C 3.006 177.700 174.700 -0.010 0.000 1.057 91 T CA 3.206 65.298 62.100 -0.013 0.000 1.136 91 T CB -0.500 68.364 68.868 -0.006 0.000 0.874 91 T HN -0.408 7.811 8.240 -0.012 0.014 0.466 92 Q N 1.662 121.459 119.800 -0.005 0.000 2.226 92 Q HA -0.202 nan 4.340 nan 0.000 0.204 92 Q C 1.524 177.529 176.000 0.008 0.000 0.975 92 Q CA 2.521 58.328 55.803 0.006 0.000 0.866 92 Q CB 0.011 28.757 28.738 0.014 0.000 0.915 92 Q HN -0.247 7.922 8.270 -0.005 0.098 0.440 93 I N -9.436 111.117 120.570 -0.028 0.000 3.793 93 I HA 0.104 nan 4.170 nan 0.000 0.315 93 I C 0.440 176.501 176.117 -0.094 0.000 1.275 93 I CA -0.519 60.736 61.300 -0.075 0.000 1.214 93 I CB 0.084 37.957 38.000 -0.213 0.000 1.018 93 I HN -0.864 7.305 8.210 -0.036 0.019 0.439 94 G N 0.338 109.111 108.800 -0.044 0.000 2.132 94 G HA2 -0.299 nan 3.960 nan 0.000 0.228 94 G HA3 -0.299 nan 3.960 nan 0.000 0.228 94 G C -0.449 174.423 174.900 -0.046 0.000 1.000 94 G CA 0.031 45.112 45.100 -0.031 0.000 0.693 94 G HN -0.629 7.573 8.290 -0.028 0.071 0.515 95 C N -0.045 119.221 119.300 -0.057 0.000 2.514 95 C HA 0.185 nan 4.460 nan 0.000 0.392 95 C C 0.033 175.003 174.990 -0.033 0.000 1.294 95 C CA 0.809 59.794 59.018 -0.054 0.000 1.957 95 C CB -0.612 27.091 27.740 -0.062 0.000 2.541 95 C HN -0.333 7.863 8.230 -0.057 0.000 0.569 96 T N 7.545 122.082 114.554 -0.028 0.000 2.893 96 T HA 0.193 nan 4.350 nan 0.000 0.291 96 T C -1.558 173.136 174.700 -0.011 0.000 1.028 96 T CA -0.402 61.686 62.100 -0.021 0.000 0.995 96 T CB 2.128 70.982 68.868 -0.024 0.000 1.051 96 T HN 0.174 8.395 8.240 -0.032 0.000 0.470 97 L N 3.841 125.062 121.223 -0.004 0.000 2.295 97 L HA 0.406 nan 4.340 nan 0.000 0.285 97 L C -0.670 176.209 176.870 0.015 0.000 1.035 97 L CA -0.179 54.678 54.840 0.027 0.000 0.806 97 L CB 1.035 43.124 42.059 0.050 0.000 1.214 97 L HN 0.351 8.573 8.230 -0.012 0.000 0.426 98 N N 4.796 123.532 118.700 0.061 0.000 2.405 98 N HA 0.380 nan 4.740 nan 0.000 0.285 98 N C -1.870 173.758 175.510 0.198 0.000 1.262 98 N CA -0.472 52.593 53.050 0.024 0.000 0.773 98 N CB 2.510 40.998 38.487 0.003 0.000 1.490 98 N HN 0.299 8.728 8.380 0.081 0.000 0.486 99 F N 0.000 119.931 119.950 -0.032 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 99 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 99 F HN 0.000 8.282 8.300 -0.030 0.000 0.574