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 3cc5_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.200 176.117 0.138 0.000 1.063 1 I CA 0.000 61.364 61.300 0.107 0.000 1.566 1 I CB 0.000 38.021 38.000 0.035 0.000 1.214 2 Q N 0.726 120.638 119.800 0.186 0.000 2.462 2 Q HA 0.312 4.639 4.340 -0.020 0.000 0.224 2 Q C 0.107 176.199 176.000 0.153 0.000 0.911 2 Q CA -0.029 55.853 55.803 0.133 0.000 0.925 2 Q CB 0.355 29.141 28.738 0.080 0.000 1.063 2 Q HN 0.199 nan 8.270 nan 0.000 0.572 3 K N 2.327 122.863 120.400 0.227 0.000 2.307 3 K HA 0.311 4.619 4.320 -0.020 0.000 0.263 3 K C -1.072 175.641 176.600 0.187 0.000 0.973 3 K CA -0.375 56.027 56.287 0.192 0.000 0.846 3 K CB 1.967 34.587 32.500 0.201 0.000 1.100 3 K HN 0.242 nan 8.250 nan 0.000 0.438 4 T N 0.642 115.269 114.554 0.122 0.000 2.817 4 T HA 0.342 4.680 4.350 -0.020 0.000 0.293 4 T C -2.182 172.538 174.700 0.034 0.000 0.964 4 T CA -2.089 60.056 62.100 0.075 0.000 1.085 4 T CB 0.746 69.658 68.868 0.072 0.000 0.921 4 T HN 0.242 nan 8.240 nan 0.000 0.502 5 P HA 0.164 nan 4.420 nan 0.000 0.268 5 P C -0.642 176.662 177.300 0.006 0.000 1.205 5 P CA -0.265 62.826 63.100 -0.016 0.000 0.771 5 P CB 0.544 32.128 31.700 -0.194 0.000 0.858 6 Q N 1.995 121.810 119.800 0.025 0.000 2.274 6 Q HA 0.585 4.912 4.340 -0.020 0.000 0.260 6 Q C -0.090 175.911 176.000 0.002 0.000 0.974 6 Q CA -0.555 55.256 55.803 0.013 0.000 0.876 6 Q CB 1.904 30.647 28.738 0.008 0.000 1.297 6 Q HN 0.460 nan 8.270 nan 0.000 0.446 7 I N 1.294 121.879 120.570 0.026 0.000 2.582 7 I HA 0.317 4.475 4.170 -0.020 0.000 0.292 7 I C -0.384 175.803 176.117 0.116 0.000 1.066 7 I CA -0.585 60.746 61.300 0.051 0.000 1.053 7 I CB 2.181 40.200 38.000 0.031 0.000 1.241 7 I HN 0.262 nan 8.210 nan 0.000 0.421 8 Q N 4.699 124.627 119.800 0.213 0.000 2.337 8 Q HA 0.644 4.972 4.340 -0.020 0.000 0.270 8 Q C -1.489 174.747 176.000 0.393 0.000 1.043 8 Q CA -0.851 55.139 55.803 0.312 0.000 0.794 8 Q CB 3.524 32.488 28.738 0.377 0.000 1.281 8 Q HN 0.380 nan 8.270 nan 0.000 0.446 9 V N 3.490 123.617 119.914 0.355 0.000 2.495 9 V HA 0.645 4.753 4.120 -0.020 0.000 0.298 9 V C -1.061 175.302 176.094 0.449 0.000 1.031 9 V CA -0.692 61.758 62.300 0.250 0.000 0.871 9 V CB 0.602 32.536 31.823 0.185 0.000 0.988 9 V HN 0.763 nan 8.190 nan 0.000 0.432 10 Y N 1.371 121.742 120.300 0.118 0.000 2.662 10 Y HA 0.711 5.250 4.550 -0.018 0.000 0.334 10 Y C -0.307 175.583 175.900 -0.016 0.000 1.185 10 Y CA -1.240 56.991 58.100 0.219 0.000 1.074 10 Y CB 0.786 39.347 38.460 0.167 0.000 1.330 10 Y HN 0.572 nan 8.280 nan 0.000 0.458 11 S N 1.233 117.077 115.700 0.240 0.000 2.610 11 S HA 0.406 4.863 4.470 -0.020 0.000 0.273 11 S C 0.863 175.529 174.600 0.109 0.000 1.274 11 S CA -0.451 57.781 58.200 0.053 0.000 1.023 11 S CB 2.054 65.414 63.200 0.266 0.000 0.962 11 S HN 1.017 nan 8.310 nan 0.000 0.523 12 R N 0.641 121.109 120.500 -0.054 0.000 2.075 12 R HA -0.050 4.277 4.340 -0.020 0.000 0.232 12 R C 0.105 176.228 176.300 -0.296 0.000 1.126 12 R CA 1.129 57.106 56.100 -0.204 0.000 0.963 12 R CB -0.139 29.915 30.300 -0.411 0.000 0.858 12 R HN 0.770 nan 8.270 nan 0.000 0.435 13 H N -0.188 118.946 119.070 0.107 0.000 2.573 13 H HA 0.331 4.873 4.556 -0.023 0.000 0.351 13 H C -2.324 173.083 175.328 0.131 0.000 1.163 13 H CA -2.905 53.198 56.048 0.092 0.000 1.205 13 H CB 1.224 31.018 29.762 0.053 0.000 1.605 13 H HN 0.025 nan 8.280 nan 0.000 0.525 14 P HA -0.011 nan 4.420 nan 0.000 0.262 14 P C -2.334 175.087 177.300 0.201 0.000 1.182 14 P CA -0.639 62.578 63.100 0.195 0.000 0.761 14 P CB -0.171 31.609 31.700 0.133 0.000 0.795 15 P HA 0.181 nan 4.420 nan 0.000 0.280 15 P C -0.732 176.651 177.300 0.139 0.000 1.244 15 P CA 0.088 63.335 63.100 0.246 0.000 0.784 15 P CB 1.114 33.111 31.700 0.494 0.000 0.913 16 E N 2.036 122.278 120.200 0.070 0.000 2.241 16 E HA 0.243 4.580 4.350 -0.020 0.000 0.263 16 E C -0.547 176.061 176.600 0.013 0.000 0.882 16 E CA -0.935 55.488 56.400 0.039 0.000 0.769 16 E CB 1.127 30.837 29.700 0.016 0.000 1.185 16 E HN 0.347 nan 8.360 nan 0.000 0.415 17 N N 1.193 119.912 118.700 0.032 0.000 2.412 17 N HA 0.042 4.770 4.740 -0.020 0.000 0.258 17 N C 1.088 176.596 175.510 -0.003 0.000 1.236 17 N CA 1.494 54.560 53.050 0.027 0.000 0.882 17 N CB 0.932 39.445 38.487 0.043 0.000 1.066 17 N HN 0.933 nan 8.380 nan 0.000 0.465 18 G N 1.336 110.123 108.800 -0.022 0.000 2.225 18 G HA2 -0.280 3.668 3.960 -0.020 0.000 0.254 18 G HA3 -0.280 3.668 3.960 -0.020 0.000 0.254 18 G C -0.194 174.674 174.900 -0.054 0.000 0.988 18 G CA 0.068 45.150 45.100 -0.029 0.000 0.625 18 G HN 0.555 nan 8.290 nan 0.000 0.527 19 K N 1.904 122.258 120.400 -0.077 0.000 2.185 19 K HA 0.472 4.780 4.320 -0.020 0.000 0.269 19 K C -2.579 173.937 176.600 -0.140 0.000 0.987 19 K CA -1.874 54.361 56.287 -0.086 0.000 0.865 19 K CB 2.511 34.971 32.500 -0.065 0.000 1.090 19 K HN 0.111 nan 8.250 nan 0.000 0.450 20 P HA 0.034 nan 4.420 nan 0.000 0.271 20 P C -0.749 176.488 177.300 -0.105 0.000 1.218 20 P CA -0.032 62.992 63.100 -0.126 0.000 0.780 20 P CB 0.756 32.419 31.700 -0.061 0.000 0.901 21 N N 1.299 119.932 118.700 -0.112 0.000 3.439 21 N HA 0.529 5.257 4.740 -0.020 0.000 0.313 21 N C -1.591 174.039 175.510 0.200 0.000 1.598 21 N CA -0.471 52.604 53.050 0.041 0.000 0.830 21 N CB 1.078 39.485 38.487 -0.133 0.000 1.849 21 N HN 0.134 nan 8.380 nan 0.000 0.598 22 I N 1.391 122.120 120.570 0.264 0.000 2.569 22 I HA 0.377 4.535 4.170 -0.020 0.000 0.290 22 I C -0.859 175.202 176.117 -0.092 0.000 1.088 22 I CA -0.451 60.929 61.300 0.133 0.000 1.047 22 I CB 1.894 39.908 38.000 0.022 0.000 1.237 22 I HN 0.374 nan 8.210 nan 0.000 0.421 23 L N 7.404 128.315 121.223 -0.520 0.000 2.289 23 L HA 0.588 4.915 4.340 -0.020 0.000 0.285 23 L C -0.643 175.877 176.870 -0.584 0.000 1.049 23 L CA 0.160 54.412 54.840 -0.981 0.000 0.804 23 L CB 0.560 41.608 42.059 -1.684 0.000 1.195 23 L HN 0.511 nan 8.230 nan 0.000 0.428 24 N N 3.182 121.491 118.700 -0.651 0.000 2.370 24 N HA 0.434 5.161 4.740 -0.020 0.000 0.303 24 N C -1.465 173.751 175.510 -0.491 0.000 1.103 24 N CA -0.359 52.344 53.050 -0.579 0.000 0.848 24 N CB 1.961 39.879 38.487 -0.950 0.000 1.235 24 N HN 0.645 nan 8.380 nan 0.000 0.496 25 c N 3.170 121.636 118.600 -0.223 0.000 2.407 25 c HA 0.411 4.969 4.570 -0.020 0.000 0.328 25 c C -1.110 173.050 174.090 0.116 0.000 1.137 25 c CA -0.747 55.545 56.329 -0.061 0.000 1.390 25 c CB -1.298 41.173 42.510 -0.065 0.000 1.989 25 c HN 0.654 nan 8.230 nan 0.000 0.432 26 Y N 5.931 126.281 120.300 0.083 0.000 2.353 26 Y HA 0.678 5.216 4.550 -0.020 0.000 0.340 26 Y C -0.580 175.424 175.900 0.173 0.000 0.972 26 Y CA -0.602 57.607 58.100 0.180 0.000 1.157 26 Y CB 1.192 39.846 38.460 0.323 0.000 1.157 26 Y HN 0.556 nan 8.280 nan 0.000 0.495 27 V N 6.404 126.336 119.914 0.030 0.000 2.495 27 V HA 0.679 4.787 4.120 -0.020 0.000 0.298 27 V C -0.164 175.968 176.094 0.063 0.000 1.031 27 V CA -0.393 61.904 62.300 -0.005 0.000 0.871 27 V CB 1.639 33.451 31.823 -0.018 0.000 0.988 27 V HN 0.892 nan 8.190 nan 0.000 0.432 28 T N 0.591 115.177 114.554 0.053 0.000 2.812 28 T HA 0.545 4.883 4.350 -0.020 0.000 0.294 28 T C -0.485 174.311 174.700 0.161 0.000 1.159 28 T CA -0.592 61.534 62.100 0.043 0.000 1.008 28 T CB 1.948 70.659 68.868 -0.260 0.000 1.289 28 T HN 0.443 nan 8.240 nan 0.000 0.514 29 Q N -0.769 119.069 119.800 0.064 0.000 2.494 29 Q HA -0.141 4.187 4.340 -0.020 0.000 0.266 29 Q C -0.515 175.569 176.000 0.139 0.000 1.053 29 Q CA 0.942 56.788 55.803 0.072 0.000 1.029 29 Q CB -2.702 26.071 28.738 0.059 0.000 1.423 29 Q HN 0.833 nan 8.270 nan 0.000 0.516 30 F N -1.906 118.087 119.950 0.072 0.000 2.538 30 F HA 0.876 5.390 4.527 -0.021 0.000 0.325 30 F C -0.057 175.895 175.800 0.254 0.000 1.066 30 F CA -1.091 56.905 58.000 -0.006 0.000 0.946 30 F CB 1.795 40.573 39.000 -0.371 0.000 1.199 30 F HN 0.019 nan 8.300 nan 0.000 0.473 31 H N 2.035 121.338 119.070 0.387 0.000 3.087 31 H HA 0.347 4.891 4.556 -0.020 0.000 0.348 31 H C -3.100 172.501 175.328 0.456 0.000 1.092 31 H CA -1.593 54.697 56.048 0.404 0.000 1.285 31 H CB 3.224 33.144 29.762 0.263 0.000 1.875 31 H HN 0.500 nan 8.280 nan 0.000 0.512 32 P HA 0.135 nan 4.420 nan 0.000 0.274 32 P C -2.238 175.082 177.300 0.033 0.000 1.256 32 P CA -1.224 61.914 63.100 0.063 0.000 0.795 32 P CB 0.836 32.571 31.700 0.058 0.000 1.038 33 P HA -0.100 nan 4.420 nan 0.000 0.233 33 P C 0.603 177.913 177.300 0.017 0.000 1.167 33 P CA 1.122 63.881 63.100 -0.568 0.000 0.770 33 P CB -0.236 30.581 31.700 -1.473 0.000 0.837 34 H N 0.708 119.747 119.070 -0.052 0.000 2.767 34 H HA 0.381 4.925 4.556 -0.020 0.000 0.316 34 H C -0.624 174.717 175.328 0.022 0.000 1.059 34 H CA -0.009 56.019 56.048 -0.032 0.000 1.461 34 H CB 0.261 29.976 29.762 -0.078 0.000 1.475 34 H HN 0.025 nan 8.280 nan 0.000 0.531 35 I N 4.291 124.525 120.570 -0.561 0.000 2.841 35 I HA 0.197 4.355 4.170 -0.020 0.000 0.298 35 I C -1.348 174.480 176.117 -0.481 0.000 1.304 35 I CA -0.651 60.383 61.300 -0.443 0.000 1.019 35 I CB 2.573 40.279 38.000 -0.490 0.000 1.282 35 I HN 0.635 nan 8.210 nan 0.000 0.432 36 E N 6.606 126.605 120.200 -0.335 0.000 2.199 36 E HA 0.608 4.945 4.350 -0.020 0.000 0.265 36 E C -1.395 175.104 176.600 -0.169 0.000 0.882 36 E CA -0.448 55.815 56.400 -0.228 0.000 0.759 36 E CB 2.606 32.207 29.700 -0.165 0.000 1.148 36 E HN 0.359 nan 8.360 nan 0.000 0.412 37 I N 2.458 122.944 120.570 -0.139 0.000 2.498 37 I HA 0.277 4.434 4.170 -0.020 0.000 0.290 37 I C -0.550 175.511 176.117 -0.094 0.000 1.032 37 I CA -0.588 60.640 61.300 -0.119 0.000 1.073 37 I CB 1.859 39.791 38.000 -0.113 0.000 1.251 37 I HN 0.335 nan 8.210 nan 0.000 0.426 38 Q N 6.141 125.889 119.800 -0.088 0.000 2.356 38 Q HA 0.660 4.988 4.340 -0.020 0.000 0.270 38 Q C -1.267 174.685 176.000 -0.080 0.000 1.058 38 Q CA -0.756 55.002 55.803 -0.076 0.000 0.802 38 Q CB 3.236 31.934 28.738 -0.066 0.000 1.303 38 Q HN 0.540 nan 8.270 nan 0.000 0.444 39 M N 3.141 122.697 119.600 -0.074 0.000 2.364 39 M HA 0.552 5.019 4.480 -0.020 0.000 0.334 39 M C -1.090 175.187 176.300 -0.038 0.000 1.107 39 M CA -0.577 54.681 55.300 -0.071 0.000 0.988 39 M CB 1.352 33.896 32.600 -0.093 0.000 1.673 39 M HN 0.351 nan 8.290 nan 0.000 0.441 40 L N 2.584 123.794 121.223 -0.023 0.000 2.385 40 L HA 0.590 4.918 4.340 -0.020 0.000 0.273 40 L C -0.599 176.266 176.870 -0.008 0.000 0.990 40 L CA -0.730 54.097 54.840 -0.021 0.000 0.821 40 L CB 2.192 44.218 42.059 -0.054 0.000 1.279 40 L HN 0.634 nan 8.230 nan 0.000 0.412 41 K N 3.421 123.790 120.400 -0.052 0.000 2.394 41 K HA 0.326 4.634 4.320 -0.020 0.000 0.260 41 K C -0.242 176.256 176.600 -0.171 0.000 0.967 41 K CA -0.443 55.702 56.287 -0.238 0.000 0.855 41 K CB 0.730 33.151 32.500 -0.131 0.000 1.101 41 K HN 0.634 nan 8.250 nan 0.000 0.433 42 N N 3.290 121.878 118.700 -0.187 0.000 2.721 42 N HA -0.223 4.505 4.740 -0.020 0.000 0.249 42 N C 0.571 176.073 175.510 -0.013 0.000 1.072 42 N CA 1.582 54.591 53.050 -0.069 0.000 0.710 42 N CB -1.251 37.193 38.487 -0.072 0.000 0.993 42 N HN 1.116 nan 8.380 nan 0.000 0.547 43 G N -1.916 106.889 108.800 0.008 0.000 2.225 43 G HA2 -0.342 3.605 3.960 -0.020 0.000 0.254 43 G HA3 -0.342 3.605 3.960 -0.020 0.000 0.254 43 G C -0.035 174.865 174.900 0.000 0.000 0.988 43 G CA 0.777 45.891 45.100 0.024 0.000 0.625 43 G HN 0.397 nan 8.290 nan 0.000 0.527 44 K N 0.995 121.387 120.400 -0.012 0.000 2.130 44 K HA 0.480 4.788 4.320 -0.020 0.000 0.268 44 K C 0.362 176.954 176.600 -0.013 0.000 0.983 44 K CA -0.686 55.594 56.287 -0.011 0.000 0.893 44 K CB 1.431 33.925 32.500 -0.009 0.000 1.066 44 K HN 0.273 nan 8.250 nan 0.000 0.450 45 K N 1.998 122.390 120.400 -0.012 0.000 2.412 45 K HA 0.173 4.480 4.320 -0.020 0.000 0.281 45 K C 0.240 176.835 176.600 -0.007 0.000 1.027 45 K CA 0.020 56.298 56.287 -0.016 0.000 0.989 45 K CB 0.324 32.813 32.500 -0.019 0.000 0.935 45 K HN 0.429 nan 8.250 nan 0.000 0.475 46 I N 5.890 126.456 120.570 -0.007 0.000 2.395 46 I HA 0.082 4.240 4.170 -0.020 0.000 0.289 46 I C -1.046 175.062 176.117 -0.015 0.000 1.023 46 I CA -1.734 59.568 61.300 0.003 0.000 1.350 46 I CB 1.190 39.200 38.000 0.016 0.000 1.409 46 I HN 0.602 nan 8.210 nan 0.000 0.507 47 P HA -0.029 nan 4.420 nan 0.000 0.216 47 P C 0.476 177.758 177.300 -0.030 0.000 1.154 47 P CA 0.837 63.926 63.100 -0.018 0.000 0.857 47 P CB 0.304 31.998 31.700 -0.009 0.000 0.787 48 K N 0.813 121.195 120.400 -0.030 0.000 3.006 48 K HA 0.264 4.572 4.320 -0.020 0.000 0.262 48 K C -0.655 175.897 176.600 -0.079 0.000 1.289 48 K CA -0.527 55.734 56.287 -0.044 0.000 1.245 48 K CB -1.190 31.293 32.500 -0.028 0.000 1.614 48 K HN -0.036 nan 8.250 nan 0.000 0.322 49 V N 2.170 122.026 119.914 -0.096 0.000 2.461 49 V HA 0.125 4.232 4.120 -0.020 0.000 0.275 49 V C 0.568 176.539 176.094 -0.206 0.000 1.047 49 V CA -0.581 61.628 62.300 -0.151 0.000 0.955 49 V CB 0.969 32.719 31.823 -0.122 0.000 0.988 49 V HN 0.375 nan 8.190 nan 0.000 0.471 50 E N 4.164 124.136 120.200 -0.380 0.000 2.283 50 E HA 0.576 4.913 4.350 -0.020 0.000 0.271 50 E C -0.752 175.604 176.600 -0.406 0.000 1.031 50 E CA -0.708 55.419 56.400 -0.456 0.000 0.868 50 E CB 2.256 31.482 29.700 -0.791 0.000 1.094 50 E HN 0.488 nan 8.360 nan 0.000 0.401 51 M N 1.156 120.664 119.600 -0.153 0.000 2.393 51 M HA 0.136 4.603 4.480 -0.020 0.000 0.299 51 M C -0.327 176.031 176.300 0.097 0.000 1.103 51 M CA -0.365 54.931 55.300 -0.008 0.000 0.910 51 M CB 1.988 34.583 32.600 -0.009 0.000 1.659 51 M HN 0.537 nan 8.290 nan 0.000 0.445 52 S N 1.661 117.467 115.700 0.176 0.000 2.580 52 S HA 0.282 4.739 4.470 -0.020 0.000 0.266 52 S C -0.325 174.331 174.600 0.093 0.000 1.354 52 S CA -0.600 57.690 58.200 0.150 0.000 1.008 52 S CB 0.340 63.638 63.200 0.164 0.000 0.898 52 S HN 0.664 nan 8.310 nan 0.000 0.555 53 D N 0.904 121.344 120.400 0.066 0.000 2.344 53 D HA 0.101 4.729 4.640 -0.020 0.000 0.244 53 D C 0.320 176.635 176.300 0.025 0.000 1.134 53 D CA -0.243 53.782 54.000 0.043 0.000 0.930 53 D CB 0.486 41.306 40.800 0.032 0.000 1.175 53 D HN 0.724 nan 8.370 nan 0.000 0.437 54 M N 1.349 120.970 119.600 0.036 0.000 2.338 54 M HA -0.043 4.425 4.480 -0.020 0.000 0.360 54 M C -0.813 175.490 176.300 0.004 0.000 1.547 54 M CA 0.920 56.252 55.300 0.054 0.000 1.001 54 M CB -0.111 32.542 32.600 0.088 0.000 2.008 54 M HN 0.152 nan 8.290 nan 0.000 0.464 55 S N 5.165 120.786 115.700 -0.133 0.000 2.632 55 S HA 0.861 5.319 4.470 -0.020 0.000 0.289 55 S C -1.083 173.297 174.600 -0.366 0.000 1.115 55 S CA -0.756 57.231 58.200 -0.355 0.000 0.889 55 S CB 1.738 64.538 63.200 -0.667 0.000 1.116 55 S HN 0.685 nan 8.310 nan 0.000 0.486 56 F N -0.944 118.793 119.950 -0.355 0.000 2.629 56 F HA 0.900 5.415 4.527 -0.020 0.000 0.316 56 F C -0.299 175.484 175.800 -0.028 0.000 1.081 56 F CA -0.869 56.904 58.000 -0.378 0.000 0.954 56 F CB 0.738 39.216 39.000 -0.869 0.000 1.337 56 F HN 0.422 nan 8.300 nan 0.000 0.474 57 S N 0.069 115.952 115.700 0.305 0.000 2.745 57 S HA 0.287 4.744 4.470 -0.020 0.000 0.292 57 S C 0.757 175.395 174.600 0.064 0.000 1.133 57 S CA -0.602 57.698 58.200 0.167 0.000 0.998 57 S CB 1.483 64.741 63.200 0.097 0.000 1.087 57 S HN 0.805 nan 8.310 nan 0.000 0.551 58 K N 0.522 120.874 120.400 -0.081 0.000 2.515 58 K HA -0.082 4.226 4.320 -0.020 0.000 0.196 58 K C 0.308 176.674 176.600 -0.390 0.000 1.038 58 K CA 1.462 57.607 56.287 -0.236 0.000 0.967 58 K CB -0.309 32.077 32.500 -0.191 0.000 0.780 58 K HN 0.542 nan 8.250 nan 0.000 0.483 59 D N -1.026 119.235 120.400 -0.233 0.000 2.339 59 D HA -0.098 4.529 4.640 -0.020 0.000 0.217 59 D C -0.037 176.212 176.300 -0.086 0.000 1.050 59 D CA -0.176 53.706 54.000 -0.197 0.000 0.856 59 D CB -0.392 40.377 40.800 -0.052 0.000 0.922 59 D HN 0.548 nan 8.370 nan 0.000 0.518 60 W N 0.005 121.279 121.300 -0.043 0.000 1.128 60 W HA -0.279 4.369 4.660 -0.021 0.000 0.234 60 W C 0.448 176.776 176.519 -0.317 0.000 0.970 60 W CA 0.433 57.618 57.345 -0.266 0.000 0.378 60 W CB -2.113 27.189 29.460 -0.264 0.000 1.973 60 W HN 0.170 nan 8.180 nan 0.000 1.173 61 S N 0.784 116.510 115.700 0.043 0.000 2.603 61 S HA 0.666 5.124 4.470 -0.020 0.000 0.268 61 S C -0.335 174.141 174.600 -0.207 0.000 1.317 61 S CA -0.550 57.657 58.200 0.012 0.000 1.012 61 S CB 1.044 64.279 63.200 0.057 0.000 0.926 61 S HN 0.069 nan 8.310 nan 0.000 0.539 62 F N 1.068 120.808 119.950 -0.350 0.000 2.408 62 F HA 0.640 5.154 4.527 -0.021 0.000 0.325 62 F C 0.102 175.544 175.800 -0.597 0.000 1.082 62 F CA -0.637 57.050 58.000 -0.521 0.000 1.032 62 F CB 1.175 39.688 39.000 -0.811 0.000 1.259 62 F HN 0.789 nan 8.300 nan 0.000 0.503 63 Y N 0.237 120.487 120.300 -0.084 0.000 2.597 63 Y HA 0.822 5.359 4.550 -0.022 0.000 0.340 63 Y C -1.738 174.325 175.900 0.272 0.000 1.097 63 Y CA -1.801 56.349 58.100 0.084 0.000 1.037 63 Y CB 1.525 39.997 38.460 0.020 0.000 1.305 63 Y HN 0.608 nan 8.280 nan 0.000 0.463 64 I N 2.371 123.233 120.570 0.487 0.000 2.841 64 I HA 0.524 4.682 4.170 -0.020 0.000 0.298 64 I C -2.280 174.090 176.117 0.421 0.000 1.304 64 I CA -1.072 60.448 61.300 0.366 0.000 1.019 64 I CB 2.238 40.411 38.000 0.289 0.000 1.282 64 I HN 0.796 nan 8.210 nan 0.000 0.432 65 L N 7.154 128.593 121.223 0.361 0.000 2.316 65 L HA 0.832 5.160 4.340 -0.020 0.000 0.280 65 L C -0.514 176.507 176.870 0.252 0.000 1.006 65 L CA -0.113 54.923 54.840 0.327 0.000 0.836 65 L CB 1.185 43.394 42.059 0.250 0.000 1.221 65 L HN 0.641 nan 8.230 nan 0.000 0.418 66 A N 5.012 127.927 122.820 0.159 0.000 2.309 66 A HA 0.727 5.035 4.320 -0.020 0.000 0.298 66 A C -0.787 176.834 177.584 0.061 0.000 1.165 66 A CA -0.291 51.782 52.037 0.060 0.000 0.821 66 A CB 0.166 19.151 19.000 -0.025 0.000 1.102 66 A HN 0.888 nan 8.150 nan 0.000 0.500 67 H N -0.409 118.601 119.070 -0.101 0.000 3.012 67 H HA 0.812 5.352 4.556 -0.026 0.000 0.367 67 H C -1.525 173.725 175.328 -0.129 0.000 1.211 67 H CA -0.480 55.476 56.048 -0.152 0.000 1.139 67 H CB 1.566 31.246 29.762 -0.138 0.000 1.838 67 H HN 0.572 nan 8.280 nan 0.000 0.550 68 T N 0.792 115.285 114.554 -0.103 0.000 2.982 68 T HA 0.204 4.542 4.350 -0.020 0.000 0.321 68 T C -1.098 173.581 174.700 -0.035 0.000 1.229 68 T CA -0.672 61.367 62.100 -0.102 0.000 1.044 68 T CB 1.536 70.330 68.868 -0.123 0.000 1.184 68 T HN 0.663 nan 8.240 nan 0.000 0.477 69 E N 2.644 122.861 120.200 0.029 0.000 2.413 69 E HA 0.449 4.787 4.350 -0.020 0.000 0.263 69 E C -0.623 176.073 176.600 0.159 0.000 1.015 69 E CA 0.040 56.494 56.400 0.090 0.000 0.916 69 E CB 0.452 30.189 29.700 0.063 0.000 0.947 69 E HN 0.453 nan 8.360 nan 0.000 0.440 70 F N -1.484 118.378 119.950 -0.147 0.000 2.678 70 F HA 0.406 4.932 4.527 -0.001 0.000 0.308 70 F C -1.312 174.397 175.800 -0.152 0.000 1.118 70 F CA -1.221 56.668 58.000 -0.186 0.000 0.959 70 F CB 1.184 39.914 39.000 -0.451 0.000 1.305 70 F HN 0.070 nan 8.300 nan 0.000 0.443 71 T N 4.608 118.955 114.554 -0.344 0.000 2.893 71 T HA 0.454 4.792 4.350 -0.020 0.000 0.324 71 T C -2.781 171.677 174.700 -0.403 0.000 1.082 71 T CA -1.149 60.698 62.100 -0.423 0.000 0.983 71 T CB 1.078 69.859 68.868 -0.145 0.000 1.005 71 T HN 0.444 nan 8.240 nan 0.000 0.475 72 P HA 0.227 nan 4.420 nan 0.000 0.268 72 P C -0.086 177.250 177.300 0.060 0.000 1.208 72 P CA -0.062 62.941 63.100 -0.162 0.000 0.777 72 P CB 0.629 32.293 31.700 -0.060 0.000 0.875 73 T N -3.049 111.633 114.554 0.214 0.000 2.778 73 T HA 0.237 4.575 4.350 -0.020 0.000 0.293 73 T C 0.972 175.770 174.700 0.164 0.000 1.144 73 T CA -0.665 61.522 62.100 0.145 0.000 1.010 73 T CB 1.427 70.366 68.868 0.119 0.000 1.325 73 T HN 0.377 nan 8.240 nan 0.000 0.515 74 E N 0.011 120.274 120.200 0.105 0.000 2.153 74 E HA -0.149 4.189 4.350 -0.020 0.000 0.194 74 E C 1.537 178.193 176.600 0.093 0.000 0.988 74 E CA 1.962 58.413 56.400 0.085 0.000 0.811 74 E CB -0.096 29.635 29.700 0.053 0.000 0.746 74 E HN 0.818 nan 8.360 nan 0.000 0.466 75 T N -2.571 112.042 114.554 0.098 0.000 2.959 75 T HA 0.097 4.435 4.350 -0.020 0.000 0.254 75 T C 0.298 175.052 174.700 0.089 0.000 1.003 75 T CA -0.505 61.642 62.100 0.078 0.000 0.950 75 T CB 0.193 69.089 68.868 0.046 0.000 1.090 75 T HN -0.131 nan 8.240 nan 0.000 0.503 76 D N 3.450 123.926 120.400 0.126 0.000 2.424 76 D HA 0.263 4.891 4.640 -0.020 0.000 0.244 76 D C 0.245 176.598 176.300 0.088 0.000 1.134 76 D CA 0.629 54.665 54.000 0.060 0.000 0.881 76 D CB 1.538 42.386 40.800 0.082 0.000 1.191 76 D HN 0.415 nan 8.370 nan 0.000 0.445 77 T N 1.096 115.621 114.554 -0.048 0.000 2.859 77 T HA 0.547 4.884 4.350 -0.020 0.000 0.281 77 T C -0.971 173.672 174.700 -0.096 0.000 1.005 77 T CA -0.525 61.634 62.100 0.099 0.000 1.025 77 T CB 0.548 69.508 68.868 0.154 0.000 0.977 77 T HN 0.203 nan 8.240 nan 0.000 0.458 78 Y N 1.218 121.737 120.300 0.365 0.000 2.536 78 Y HA 0.765 5.303 4.550 -0.020 0.000 0.347 78 Y C 0.373 176.366 175.900 0.154 0.000 1.000 78 Y CA -0.708 57.510 58.100 0.197 0.000 1.051 78 Y CB 2.527 41.034 38.460 0.078 0.000 1.259 78 Y HN 1.128 nan 8.280 nan 0.000 0.468 79 A N 0.509 123.384 122.820 0.092 0.000 2.599 79 A HA 0.703 5.011 4.320 -0.020 0.000 0.290 79 A C -1.952 175.552 177.584 -0.134 0.000 1.101 79 A CA -0.736 51.208 52.037 -0.155 0.000 0.674 79 A CB 1.201 19.794 19.000 -0.679 0.000 1.277 79 A HN 0.830 nan 8.150 nan 0.000 0.419 80 c N 0.611 119.114 118.600 -0.162 0.000 2.441 80 c HA 0.861 5.419 4.570 -0.020 0.000 0.318 80 c C -0.247 173.762 174.090 -0.134 0.000 1.222 80 c CA -0.435 55.822 56.329 -0.120 0.000 1.474 80 c CB 0.624 43.084 42.510 -0.082 0.000 2.125 80 c HN 0.945 nan 8.230 nan 0.000 0.479 81 R N 4.605 125.035 120.500 -0.117 0.000 2.534 81 R HA 0.803 5.131 4.340 -0.020 0.000 0.301 81 R C -1.861 174.383 176.300 -0.093 0.000 0.961 81 R CA -0.368 55.670 56.100 -0.104 0.000 0.871 81 R CB 1.620 31.863 30.300 -0.095 0.000 1.170 81 R HN 0.627 nan 8.270 nan 0.000 0.446 82 V N 4.735 124.596 119.914 -0.088 0.000 2.487 82 V HA 0.367 4.475 4.120 -0.020 0.000 0.298 82 V C -0.505 175.540 176.094 -0.081 0.000 1.028 82 V CA -0.790 61.445 62.300 -0.107 0.000 0.860 82 V CB 1.740 33.486 31.823 -0.129 0.000 0.991 82 V HN 0.690 nan 8.190 nan 0.000 0.427 83 K N 4.351 124.698 120.400 -0.088 0.000 2.235 83 K HA 0.546 4.854 4.320 -0.020 0.000 0.266 83 K C -1.203 175.380 176.600 -0.030 0.000 0.980 83 K CA -0.538 55.718 56.287 -0.052 0.000 0.849 83 K CB 0.956 33.421 32.500 -0.058 0.000 1.098 83 K HN 0.918 nan 8.250 nan 0.000 0.445 84 H N 2.718 121.724 119.070 -0.107 0.000 3.046 84 H HA 0.096 4.639 4.556 -0.021 0.000 0.363 84 H C -0.366 174.949 175.328 -0.022 0.000 1.203 84 H CA -0.461 55.529 56.048 -0.096 0.000 1.169 84 H CB 2.088 31.770 29.762 -0.133 0.000 1.851 84 H HN 0.712 nan 8.280 nan 0.000 0.546 85 D N 1.487 121.587 120.400 -0.499 0.000 2.265 85 D HA -0.146 4.482 4.640 -0.020 0.000 0.208 85 D C 1.775 178.048 176.300 -0.045 0.000 0.977 85 D CA 1.734 55.593 54.000 -0.235 0.000 0.871 85 D CB 0.095 40.736 40.800 -0.265 0.000 0.925 85 D HN 0.531 nan 8.370 nan 0.000 0.485 86 S N -0.860 114.920 115.700 0.132 0.000 2.527 86 S HA 0.032 4.490 4.470 -0.020 0.000 0.222 86 S C 0.927 175.611 174.600 0.139 0.000 0.985 86 S CA -0.038 58.285 58.200 0.206 0.000 0.921 86 S CB -0.061 63.350 63.200 0.351 0.000 0.772 86 S HN 0.102 nan 8.310 nan 0.000 0.529 87 M N 0.601 120.272 119.600 0.119 0.000 2.456 87 M HA 0.658 5.125 4.480 -0.020 0.000 0.324 87 M C 1.052 177.377 176.300 0.042 0.000 1.124 87 M CA -0.480 54.863 55.300 0.073 0.000 0.959 87 M CB 1.880 34.520 32.600 0.067 0.000 1.692 87 M HN 0.035 nan 8.290 nan 0.000 0.444 88 A N 2.079 124.919 122.820 0.033 0.000 1.933 88 A HA -0.077 4.231 4.320 -0.020 0.000 0.218 88 A C 0.611 178.204 177.584 0.016 0.000 1.175 88 A CA 1.469 53.519 52.037 0.022 0.000 0.628 88 A CB -0.342 18.670 19.000 0.020 0.000 0.814 88 A HN 0.896 nan 8.150 nan 0.000 0.444 89 E N -1.251 118.959 120.200 0.018 0.000 2.416 89 E HA 0.569 4.906 4.350 -0.020 0.000 0.273 89 E C -3.129 173.477 176.600 0.010 0.000 0.935 89 E CA -2.753 53.654 56.400 0.012 0.000 0.784 89 E CB 0.627 30.334 29.700 0.012 0.000 1.301 89 E HN -0.091 nan 8.360 nan 0.000 0.454 90 P HA -0.036 nan 4.420 nan 0.000 0.266 90 P C -1.063 176.232 177.300 -0.007 0.000 1.193 90 P CA 0.044 63.138 63.100 -0.011 0.000 0.770 90 P CB 0.439 32.127 31.700 -0.020 0.000 0.836 91 K N 1.719 122.109 120.400 -0.018 0.000 2.235 91 K HA 0.383 4.691 4.320 -0.020 0.000 0.266 91 K C -0.871 175.708 176.600 -0.035 0.000 0.980 91 K CA -0.307 55.973 56.287 -0.012 0.000 0.849 91 K CB 0.769 33.264 32.500 -0.008 0.000 1.098 91 K HN 0.349 nan 8.250 nan 0.000 0.445 92 T N 2.736 117.270 114.554 -0.033 0.000 2.794 92 T HA 0.283 4.621 4.350 -0.020 0.000 0.280 92 T C -1.146 173.503 174.700 -0.084 0.000 0.987 92 T CA -0.635 61.404 62.100 -0.101 0.000 0.993 92 T CB 1.341 70.126 68.868 -0.138 0.000 0.939 92 T HN 0.424 nan 8.240 nan 0.000 0.449 93 V N 4.653 124.489 119.914 -0.129 0.000 2.531 93 V HA 0.643 4.751 4.120 -0.020 0.000 0.301 93 V C -1.708 174.338 176.094 -0.079 0.000 1.034 93 V CA -0.787 61.498 62.300 -0.025 0.000 0.865 93 V CB 1.007 32.860 31.823 0.051 0.000 0.995 93 V HN 0.824 nan 8.190 nan 0.000 0.424 94 Y N 4.480 124.847 120.300 0.111 0.000 2.301 94 Y HA 0.418 4.954 4.550 -0.022 0.000 0.325 94 Y C 0.059 176.100 175.900 0.234 0.000 1.203 94 Y CA 0.128 58.324 58.100 0.159 0.000 1.255 94 Y CB 1.137 39.668 38.460 0.118 0.000 1.232 94 Y HN 0.869 nan 8.280 nan 0.000 0.501 95 W N 4.845 126.280 121.300 0.224 0.000 2.251 95 W HA 0.119 4.773 4.660 -0.010 0.000 0.327 95 W C -0.567 176.070 176.519 0.195 0.000 1.361 95 W CA -0.614 56.837 57.345 0.177 0.000 1.234 95 W CB 0.311 29.872 29.460 0.169 0.000 1.212 95 W HN 0.389 nan 8.180 nan 0.000 0.557 96 D N 5.859 126.140 120.400 -0.198 0.000 2.414 96 D HA 0.116 4.743 4.640 -0.020 0.000 0.232 96 D C 1.351 177.217 176.300 -0.724 0.000 1.070 96 D CA -0.523 53.265 54.000 -0.354 0.000 0.839 96 D CB 0.924 41.659 40.800 -0.110 0.000 1.079 96 D HN 0.654 nan 8.370 nan 0.000 0.521 97 R N 2.357 122.241 120.500 -1.026 0.000 2.341 97 R HA -0.052 4.276 4.340 -0.020 0.000 0.213 97 R C -0.073 176.039 176.300 -0.314 0.000 1.082 97 R CA 0.966 56.477 56.100 -0.981 0.000 1.017 97 R CB 0.113 29.899 30.300 -0.857 0.000 0.860 97 R HN 0.119 nan 8.270 nan 0.000 0.473 98 D N -0.038 120.226 120.400 -0.227 0.000 2.339 98 D HA 0.160 4.788 4.640 -0.020 0.000 0.217 98 D C 0.452 176.730 176.300 -0.036 0.000 1.050 98 D CA 0.649 54.594 54.000 -0.092 0.000 0.856 98 D CB 0.305 41.059 40.800 -0.078 0.000 0.922 98 D HN 0.320 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.588 119.600 -0.020 0.000 2.572 99 M HA 0.000 4.468 4.480 -0.020 0.000 0.227 99 M CA 0.000 55.320 55.300 0.033 0.000 0.988 99 M CB 0.000 32.616 32.600 0.027 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411