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 2f4v_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.294 177.300 -0.009 0.000 1.155 2 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 3 K N 0.939 121.329 120.400 -0.016 0.000 2.543 3 K HA 0.052 4.372 4.320 -0.000 0.000 0.279 3 K C 0.373 176.980 176.600 0.012 0.000 1.001 3 K CA 0.432 56.708 56.287 -0.018 0.000 1.088 3 K CB 0.469 32.951 32.500 -0.029 0.000 0.863 3 K HN 0.255 nan 8.250 nan 0.000 0.488 4 K N 2.107 122.533 120.400 0.044 0.000 2.144 4 K HA 0.278 4.598 4.320 -0.000 0.000 0.270 4 K C -0.983 175.666 176.600 0.082 0.000 1.005 4 K CA -0.701 55.625 56.287 0.065 0.000 0.932 4 K CB 0.887 33.439 32.500 0.087 0.000 1.021 4 K HN 0.328 nan 8.250 nan 0.000 0.462 5 V N 5.106 125.031 119.914 0.018 0.000 2.540 5 V HA 0.488 4.608 4.120 -0.000 0.000 0.302 5 V C -0.425 175.629 176.094 -0.066 0.000 1.035 5 V CA -0.953 61.338 62.300 -0.015 0.000 0.873 5 V CB 0.986 32.804 31.823 -0.008 0.000 0.992 5 V HN 0.680 nan 8.190 nan 0.000 0.428 6 L N 2.448 123.591 121.223 -0.134 0.000 2.194 6 L HA 0.964 5.304 4.340 -0.000 0.000 0.248 6 L C -0.281 176.521 176.870 -0.112 0.000 1.071 6 L CA -0.734 54.024 54.840 -0.136 0.000 0.901 6 L CB 2.406 44.332 42.059 -0.221 0.000 1.497 6 L HN 0.584 nan 8.230 nan 0.000 0.442 7 T N -0.531 113.977 114.554 -0.077 0.000 2.991 7 T HA 0.743 5.093 4.350 -0.000 0.000 0.303 7 T C -0.330 174.349 174.700 -0.035 0.000 1.015 7 T CA -0.609 61.462 62.100 -0.049 0.000 1.007 7 T CB 1.851 70.704 68.868 -0.025 0.000 1.034 7 T HN 1.018 nan 8.240 nan 0.000 0.446 8 G N 0.610 109.390 108.800 -0.034 0.000 2.721 8 G HA2 0.666 4.626 3.960 -0.000 0.000 0.296 8 G HA3 0.666 4.626 3.960 -0.000 0.000 0.296 8 G C -1.846 173.043 174.900 -0.019 0.000 1.383 8 G CA -0.729 44.355 45.100 -0.027 0.000 0.788 8 G HN 0.739 nan 8.290 nan 0.000 0.500 9 V N 0.695 120.597 119.914 -0.020 0.000 2.443 9 V HA 0.406 4.526 4.120 -0.000 0.000 0.293 9 V C 0.267 176.355 176.094 -0.010 0.000 1.021 9 V CA -0.798 61.499 62.300 -0.006 0.000 0.848 9 V CB 1.205 33.030 31.823 0.003 0.000 0.998 9 V HN 0.650 nan 8.190 nan 0.000 0.424 10 V N 5.593 125.512 119.914 0.009 0.000 2.617 10 V HA 0.085 4.205 4.120 -0.000 0.000 0.304 10 V C 1.128 177.247 176.094 0.041 0.000 1.040 10 V CA 1.003 63.315 62.300 0.020 0.000 1.149 10 V CB 1.038 32.889 31.823 0.047 0.000 0.914 10 V HN 0.931 nan 8.190 nan 0.000 0.487 11 V N 0.722 120.663 119.914 0.045 0.000 3.380 11 V HA 0.437 4.557 4.120 -0.000 0.000 0.277 11 V C 0.367 176.562 176.094 0.168 0.000 1.590 11 V CA 0.458 62.836 62.300 0.129 0.000 1.019 11 V CB 0.576 32.477 31.823 0.130 0.000 0.828 11 V HN 0.693 nan 8.190 nan 0.000 0.427 12 S N -0.044 115.717 115.700 0.101 0.000 2.548 12 S HA 0.699 5.169 4.470 -0.000 0.000 0.286 12 S C -0.342 174.298 174.600 0.067 0.000 1.098 12 S CA 0.247 58.505 58.200 0.097 0.000 0.930 12 S CB 2.319 65.580 63.200 0.102 0.000 1.070 12 S HN 0.440 nan 8.310 nan 0.000 0.480 13 D N 1.467 121.904 120.400 0.061 0.000 2.204 13 D HA 0.107 4.747 4.640 -0.000 0.000 0.337 13 D C 0.175 176.500 176.300 0.042 0.000 1.054 13 D CA 0.270 54.301 54.000 0.051 0.000 0.869 13 D CB 0.224 41.053 40.800 0.049 0.000 1.548 13 D HN 0.608 nan 8.370 nan 0.000 0.530 14 K N 0.599 121.025 120.400 0.043 0.000 2.809 14 K HA 0.065 4.385 4.320 -0.000 0.000 0.224 14 K C 0.712 177.334 176.600 0.037 0.000 0.946 14 K CA 0.519 56.828 56.287 0.037 0.000 1.059 14 K CB -0.254 32.269 32.500 0.037 0.000 0.877 14 K HN 0.178 nan 8.250 nan 0.000 0.478 15 M N 0.523 120.145 119.600 0.037 0.000 2.619 15 M HA 0.168 4.648 4.480 -0.000 0.000 0.297 15 M C -1.176 175.141 176.300 0.028 0.000 1.229 15 M CA -0.677 54.644 55.300 0.035 0.000 0.860 15 M CB 2.546 35.170 32.600 0.041 0.000 1.741 15 M HN 0.033 nan 8.290 nan 0.000 0.462 16 Q N 2.640 122.456 119.800 0.026 0.000 2.377 16 Q HA 0.269 4.609 4.340 -0.000 0.000 0.249 16 Q C -0.901 175.104 176.000 0.008 0.000 1.005 16 Q CA -0.178 55.636 55.803 0.019 0.000 0.912 16 Q CB 0.588 29.339 28.738 0.023 0.000 1.223 16 Q HN 0.557 nan 8.270 nan 0.000 0.459 17 K N 1.184 121.575 120.400 -0.015 0.000 3.161 17 K HA -0.127 4.193 4.320 -0.000 0.000 0.270 17 K C -1.115 175.421 176.600 -0.106 0.000 1.115 17 K CA 0.611 56.850 56.287 -0.079 0.000 0.789 17 K CB -1.559 30.887 32.500 -0.090 0.000 1.256 17 K HN 0.722 nan 8.250 nan 0.000 0.492 18 T N -0.534 114.001 114.554 -0.031 0.000 3.999 18 T HA 0.196 4.546 4.350 -0.000 0.000 0.257 18 T C -0.539 174.180 174.700 0.030 0.000 0.606 18 T CA -0.367 61.742 62.100 0.014 0.000 0.973 18 T CB 0.634 69.527 68.868 0.042 0.000 1.182 18 T HN 0.279 nan 8.240 nan 0.000 0.494 19 V N 0.344 120.274 119.914 0.027 0.000 2.394 19 V HA 0.740 4.860 4.120 -0.000 0.000 0.282 19 V C 0.355 176.465 176.094 0.026 0.000 1.031 19 V CA -0.552 61.767 62.300 0.031 0.000 0.881 19 V CB 1.125 32.967 31.823 0.033 0.000 0.982 19 V HN 0.682 nan 8.190 nan 0.000 0.451 20 T N 5.063 119.634 114.554 0.027 0.000 2.784 20 T HA 0.384 4.734 4.350 -0.000 0.000 0.291 20 T C 0.001 174.686 174.700 -0.025 0.000 0.942 20 T CA 0.059 62.161 62.100 0.002 0.000 1.161 20 T CB 0.631 69.498 68.868 -0.002 0.000 0.885 20 T HN 0.695 nan 8.240 nan 0.000 0.534 21 V N 5.102 124.998 119.914 -0.029 0.000 2.448 21 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 21 V C -0.090 175.962 176.094 -0.069 0.000 1.025 21 V CA -0.966 61.311 62.300 -0.038 0.000 0.859 21 V CB 1.753 33.562 31.823 -0.022 0.000 0.988 21 V HN 0.633 nan 8.190 nan 0.000 0.431 22 L N 5.687 126.848 121.223 -0.103 0.000 2.375 22 L HA 0.630 4.970 4.340 -0.000 0.000 0.271 22 L C -0.265 176.572 176.870 -0.055 0.000 1.107 22 L CA 0.320 55.079 54.840 -0.135 0.000 0.806 22 L CB 1.627 43.584 42.059 -0.170 0.000 1.146 22 L HN 0.457 nan 8.230 nan 0.000 0.447 23 V N 4.360 124.245 119.914 -0.048 0.000 2.623 23 V HA 0.412 4.532 4.120 -0.000 0.000 0.304 23 V C -0.606 175.486 176.094 -0.003 0.000 1.054 23 V CA -0.625 61.679 62.300 0.007 0.000 0.882 23 V CB 2.140 34.025 31.823 0.103 0.000 1.002 23 V HN 0.856 nan 8.190 nan 0.000 0.424 24 E N 4.208 124.414 120.200 0.009 0.000 2.204 24 E HA 0.595 4.945 4.350 -0.000 0.000 0.276 24 E C -0.567 176.063 176.600 0.049 0.000 0.974 24 E CA -0.695 55.720 56.400 0.025 0.000 0.815 24 E CB 1.551 31.264 29.700 0.021 0.000 1.119 24 E HN 0.595 nan 8.360 nan 0.000 0.393 25 R N 3.003 123.552 120.500 0.082 0.000 2.621 25 R HA 0.277 4.617 4.340 -0.000 0.000 0.292 25 R C -1.092 175.316 176.300 0.180 0.000 0.969 25 R CA -0.558 55.612 56.100 0.117 0.000 0.887 25 R CB 1.389 31.758 30.300 0.114 0.000 1.180 25 R HN 0.504 nan 8.270 nan 0.000 0.450 26 Q N 3.682 123.579 119.800 0.163 0.000 2.271 26 Q HA 0.428 4.768 4.340 -0.000 0.000 0.258 26 Q C -1.498 174.668 176.000 0.277 0.000 0.936 26 Q CA -0.631 55.265 55.803 0.155 0.000 0.909 26 Q CB 1.481 30.266 28.738 0.079 0.000 1.253 26 Q HN 0.564 nan 8.270 nan 0.000 0.440 27 F N 0.946 120.912 119.950 0.027 0.000 2.635 27 F HA 0.549 5.076 4.527 -0.000 0.000 0.314 27 F C -2.919 172.908 175.800 0.045 0.000 1.119 27 F CA -2.669 55.347 58.000 0.027 0.000 1.000 27 F CB 0.931 39.941 39.000 0.017 0.000 1.278 27 F HN 0.321 nan 8.300 nan 0.000 0.446 28 P HA -0.106 nan 4.420 nan 0.000 0.261 28 P C -0.472 176.865 177.300 0.061 0.000 1.173 28 P CA 0.666 63.795 63.100 0.048 0.000 0.760 28 P CB 0.225 31.991 31.700 0.109 0.000 0.783 29 H N 6.857 125.865 119.070 -0.102 0.000 2.929 29 H HA 0.038 4.594 4.556 -0.000 0.000 0.317 29 H C -1.117 174.229 175.328 0.030 0.000 1.031 29 H CA -1.285 54.739 56.048 -0.039 0.000 1.466 29 H CB 0.794 30.535 29.762 -0.035 0.000 1.482 29 H HN 0.274 nan 8.280 nan 0.000 0.561 30 P HA -0.159 nan 4.420 nan 0.000 0.222 30 P C 1.226 178.425 177.300 -0.169 0.000 1.147 30 P CA 0.586 63.579 63.100 -0.178 0.000 0.790 30 P CB 0.539 32.114 31.700 -0.209 0.000 0.780 31 L N -2.328 118.746 121.223 -0.248 0.000 2.445 31 L HA 0.216 4.556 4.340 -0.000 0.000 0.207 31 L C 1.854 178.798 176.870 0.125 0.000 1.053 31 L CA 1.050 55.792 54.840 -0.163 0.000 0.841 31 L CB -0.663 41.086 42.059 -0.517 0.000 1.074 31 L HN -0.167 nan 8.230 nan 0.000 0.479 32 Y N -1.105 119.476 120.300 0.469 0.000 2.555 32 Y HA 0.392 4.942 4.550 -0.000 0.000 0.259 32 Y C 1.772 177.727 175.900 0.090 0.000 1.179 32 Y CA -0.096 58.101 58.100 0.162 0.000 1.230 32 Y CB 0.495 38.901 38.460 -0.091 0.000 1.146 32 Y HN 0.296 nan 8.280 nan 0.000 0.526 33 G N 1.753 110.712 108.800 0.264 0.000 4.236 33 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.222 33 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.222 33 G C 0.486 175.445 174.900 0.099 0.000 1.354 33 G CA 0.542 45.728 45.100 0.143 0.000 0.966 33 G HN 0.439 nan 8.290 nan 0.000 0.624 34 K N 1.941 122.381 120.400 0.066 0.000 2.530 34 K HA 0.345 4.665 4.320 -0.000 0.000 0.280 34 K C 0.496 177.080 176.600 -0.027 0.000 1.004 34 K CA 0.143 56.434 56.287 0.006 0.000 1.071 34 K CB 0.577 33.062 32.500 -0.026 0.000 0.876 34 K HN 1.084 nan 8.250 nan 0.000 0.487 35 V N 4.277 124.163 119.914 -0.047 0.000 2.452 35 V HA 0.038 4.158 4.120 -0.000 0.000 0.286 35 V C 0.646 176.640 176.094 -0.166 0.000 0.995 35 V CA -0.205 62.032 62.300 -0.104 0.000 1.116 35 V CB -1.309 30.481 31.823 -0.056 0.000 0.954 35 V HN 0.609 nan 8.190 nan 0.000 0.473 36 I N 3.646 124.016 120.570 -0.334 0.000 2.638 36 I HA 0.407 4.577 4.170 -0.000 0.000 0.286 36 I C 0.568 176.528 176.117 -0.261 0.000 1.088 36 I CA -0.267 60.835 61.300 -0.330 0.000 1.397 36 I CB 0.389 38.092 38.000 -0.495 0.000 1.414 36 I HN 0.539 nan 8.210 nan 0.000 0.566 37 K N 3.923 124.257 120.400 -0.111 0.000 2.185 37 K HA 0.795 5.115 4.320 -0.000 0.000 0.240 37 K C -0.654 175.963 176.600 0.029 0.000 0.983 37 K CA -0.941 55.335 56.287 -0.019 0.000 0.873 37 K CB 1.857 34.356 32.500 -0.002 0.000 1.118 37 K HN 0.487 nan 8.250 nan 0.000 0.441 38 R N -0.141 120.411 120.500 0.087 0.000 2.824 38 R HA 0.187 4.527 4.340 -0.000 0.000 0.267 38 R C -1.865 174.486 176.300 0.085 0.000 1.035 38 R CA -0.280 55.892 56.100 0.120 0.000 0.887 38 R CB 1.439 31.897 30.300 0.263 0.000 1.262 38 R HN 0.850 nan 8.270 nan 0.000 0.487 39 S N 1.720 117.446 115.700 0.043 0.000 2.618 39 S HA 0.759 5.229 4.470 -0.000 0.000 0.277 39 S C -1.485 173.071 174.600 -0.074 0.000 1.138 39 S CA -1.050 57.142 58.200 -0.013 0.000 0.844 39 S CB 2.389 65.572 63.200 -0.028 0.000 1.127 39 S HN 0.615 nan 8.310 nan 0.000 0.474 40 K N 0.507 120.810 120.400 -0.162 0.000 2.557 40 K HA 0.365 4.685 4.320 -0.000 0.000 0.257 40 K C -1.791 174.516 176.600 -0.488 0.000 0.933 40 K CA -0.598 55.499 56.287 -0.317 0.000 0.820 40 K CB 1.671 33.943 32.500 -0.379 0.000 1.330 40 K HN 0.659 nan 8.250 nan 0.000 0.432 41 K N 3.191 123.313 120.400 -0.463 0.000 2.234 41 K HA 0.221 4.541 4.320 -0.000 0.000 0.282 41 K C -1.007 175.278 176.600 -0.525 0.000 1.039 41 K CA -0.323 55.722 56.287 -0.404 0.000 0.928 41 K CB 0.616 32.948 32.500 -0.280 0.000 1.039 41 K HN 0.390 nan 8.250 nan 0.000 0.470 42 Y N 1.619 121.842 120.300 -0.127 0.000 2.528 42 Y HA 0.388 4.938 4.550 -0.000 0.000 0.335 42 Y C 0.100 175.974 175.900 -0.043 0.000 1.093 42 Y CA -1.165 56.877 58.100 -0.096 0.000 1.134 42 Y CB 1.372 39.700 38.460 -0.219 0.000 1.253 42 Y HN 0.193 nan 8.280 nan 0.000 0.478 43 L N 2.762 124.102 121.223 0.195 0.000 2.294 43 L HA 0.708 5.048 4.340 -0.000 0.000 0.283 43 L C -0.275 176.692 176.870 0.162 0.000 1.015 43 L CA -0.776 54.144 54.840 0.133 0.000 0.831 43 L CB 1.014 43.139 42.059 0.110 0.000 1.217 43 L HN 0.676 nan 8.230 nan 0.000 0.420 44 A N 1.741 124.628 122.820 0.112 0.000 2.306 44 A HA 0.497 4.817 4.320 -0.000 0.000 0.330 44 A C -0.894 176.757 177.584 0.112 0.000 1.146 44 A CA -0.469 51.635 52.037 0.111 0.000 0.827 44 A CB 0.676 19.688 19.000 0.019 0.000 1.178 44 A HN 0.776 nan 8.150 nan 0.000 0.490 45 H N 0.742 119.834 119.070 0.036 0.000 2.620 45 H HA 0.459 5.015 4.556 -0.000 0.000 0.313 45 H C -1.192 174.160 175.328 0.040 0.000 1.075 45 H CA 0.090 56.160 56.048 0.036 0.000 1.397 45 H CB 0.772 30.552 29.762 0.030 0.000 1.446 45 H HN 0.517 nan 8.280 nan 0.000 0.493 46 D N 5.539 125.674 120.400 -0.442 0.000 2.425 46 D HA 0.196 4.835 4.640 -0.000 0.000 0.240 46 D C -1.969 174.078 176.300 -0.422 0.000 1.080 46 D CA -2.417 51.421 54.000 -0.270 0.000 0.836 46 D CB 2.187 42.968 40.800 -0.032 0.000 1.125 46 D HN 0.393 nan 8.370 nan 0.000 0.525 47 P HA 0.048 nan 4.420 nan 0.000 0.215 47 P C 0.164 177.443 177.300 -0.035 0.000 1.160 47 P CA 0.869 63.918 63.100 -0.086 0.000 0.869 47 P CB 0.451 32.181 31.700 0.049 0.000 0.782 48 E N -0.283 119.913 120.200 -0.006 0.000 2.419 48 E HA 0.040 4.390 4.350 -0.000 0.000 0.190 48 E C 0.074 176.659 176.600 -0.025 0.000 1.040 48 E CA -0.150 56.242 56.400 -0.013 0.000 0.900 48 E CB -0.385 29.303 29.700 -0.020 0.000 1.054 48 E HN 0.076 nan 8.360 nan 0.000 0.462 49 E N 0.591 120.785 120.200 -0.011 0.000 2.808 49 E HA -0.306 4.044 4.350 -0.000 0.000 0.263 49 E C 0.777 177.365 176.600 -0.019 0.000 1.151 49 E CA 0.702 57.104 56.400 0.003 0.000 0.750 49 E CB -0.655 29.043 29.700 -0.004 0.000 1.357 49 E HN 0.323 nan 8.360 nan 0.000 0.439 50 K N -0.441 119.906 120.400 -0.087 0.000 2.555 50 K HA -0.075 4.245 4.320 -0.000 0.000 0.193 50 K C -0.044 176.281 176.600 -0.459 0.000 1.032 50 K CA 0.480 56.601 56.287 -0.277 0.000 1.004 50 K CB 0.093 32.363 32.500 -0.384 0.000 0.804 50 K HN 0.126 nan 8.250 nan 0.000 0.496 51 Y N 0.609 120.903 120.300 -0.011 0.000 2.331 51 Y HA 0.244 4.794 4.550 -0.000 0.000 0.338 51 Y C 0.087 175.987 175.900 -0.001 0.000 0.992 51 Y CA -0.752 57.346 58.100 -0.004 0.000 1.121 51 Y CB 1.433 39.891 38.460 -0.003 0.000 1.184 51 Y HN -0.295 nan 8.280 nan 0.000 0.469 52 K N 1.942 122.411 120.400 0.115 0.000 2.258 52 K HA 0.543 4.863 4.320 -0.000 0.000 0.236 52 K C -1.190 175.457 176.600 0.077 0.000 1.008 52 K CA -1.036 55.291 56.287 0.066 0.000 0.869 52 K CB 1.507 34.023 32.500 0.026 0.000 1.171 52 K HN 0.552 nan 8.250 nan 0.000 0.447 53 L N 0.619 121.876 121.223 0.057 0.000 2.426 53 L HA 0.285 4.625 4.340 -0.000 0.000 0.271 53 L C 0.767 177.669 176.870 0.053 0.000 1.169 53 L CA 1.363 56.237 54.840 0.057 0.000 0.836 53 L CB 0.447 42.535 42.059 0.049 0.000 1.112 53 L HN 0.834 nan 8.230 nan 0.000 0.465 54 G N 1.810 110.644 108.800 0.056 0.000 2.143 54 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 54 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 54 G C -0.147 174.782 174.900 0.048 0.000 0.991 54 G CA 0.196 45.326 45.100 0.049 0.000 0.689 54 G HN 0.682 nan 8.290 nan 0.000 0.522 55 D N -1.048 119.388 120.400 0.060 0.000 2.437 55 D HA 0.683 5.323 4.640 -0.000 0.000 0.259 55 D C 0.123 176.457 176.300 0.057 0.000 1.118 55 D CA -0.441 53.601 54.000 0.070 0.000 1.017 55 D CB 1.902 42.772 40.800 0.117 0.000 1.120 55 D HN 0.135 nan 8.370 nan 0.000 0.541 56 V N 1.083 121.032 119.914 0.059 0.000 2.482 56 V HA 0.414 4.534 4.120 -0.000 0.000 0.295 56 V C -0.428 175.685 176.094 0.032 0.000 1.026 56 V CA -0.589 61.731 62.300 0.034 0.000 0.856 56 V CB 1.633 33.472 31.823 0.026 0.000 1.001 56 V HN 0.423 nan 8.190 nan 0.000 0.424 57 V N 1.987 121.898 119.914 -0.005 0.000 3.040 57 V HA 0.704 4.824 4.120 -0.000 0.000 0.312 57 V C -0.387 175.674 176.094 -0.054 0.000 1.115 57 V CA -1.024 61.253 62.300 -0.038 0.000 0.998 57 V CB 2.181 33.924 31.823 -0.133 0.000 1.042 57 V HN 0.727 nan 8.190 nan 0.000 0.433 58 E N 1.681 121.847 120.200 -0.056 0.000 2.283 58 E HA 0.591 4.941 4.350 -0.000 0.000 0.271 58 E C -1.379 175.164 176.600 -0.095 0.000 1.031 58 E CA -0.657 55.706 56.400 -0.063 0.000 0.868 58 E CB 2.240 31.921 29.700 -0.032 0.000 1.094 58 E HN 0.404 nan 8.360 nan 0.000 0.401 59 I N 1.745 122.251 120.570 -0.106 0.000 2.608 59 I HA 0.417 4.587 4.170 -0.000 0.000 0.295 59 I C -0.483 175.628 176.117 -0.009 0.000 1.049 59 I CA -1.084 60.147 61.300 -0.115 0.000 1.063 59 I CB 1.765 39.586 38.000 -0.298 0.000 1.248 59 I HN 0.489 nan 8.210 nan 0.000 0.424 60 I N 3.994 124.665 120.570 0.169 0.000 2.545 60 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 60 I C 0.095 176.382 176.117 0.285 0.000 1.040 60 I CA -0.427 60.999 61.300 0.209 0.000 1.068 60 I CB 1.508 39.552 38.000 0.072 0.000 1.251 60 I HN 0.583 nan 8.210 nan 0.000 0.424 61 E N 5.004 125.274 120.200 0.117 0.000 2.383 61 E HA 0.130 4.480 4.350 -0.000 0.000 0.257 61 E C -0.923 175.491 176.600 -0.311 0.000 1.079 61 E CA 0.398 56.583 56.400 -0.359 0.000 0.934 61 E CB 0.516 30.117 29.700 -0.165 0.000 0.978 61 E HN 0.623 nan 8.360 nan 0.000 0.462 62 S N 3.284 118.717 115.700 -0.445 0.000 2.810 62 S HA 0.418 4.887 4.470 -0.000 0.000 0.315 62 S C -0.613 173.853 174.600 -0.223 0.000 1.138 62 S CA -0.829 57.224 58.200 -0.245 0.000 0.889 62 S CB 1.498 64.596 63.200 -0.170 0.000 1.236 62 S HN 0.494 nan 8.310 nan 0.000 0.548 63 R N 2.004 122.412 120.500 -0.154 0.000 2.298 63 R HA 0.255 4.595 4.340 -0.000 0.000 0.310 63 R C -2.547 173.672 176.300 -0.135 0.000 1.068 63 R CA -1.646 54.376 56.100 -0.131 0.000 0.957 63 R CB 0.141 30.381 30.300 -0.101 0.000 1.003 63 R HN 0.323 nan 8.270 nan 0.000 0.454 64 P HA -0.133 nan 4.420 nan 0.000 0.260 64 P C 0.006 177.248 177.300 -0.096 0.000 1.147 64 P CA 0.634 63.675 63.100 -0.098 0.000 0.758 64 P CB 0.334 31.989 31.700 -0.074 0.000 0.744 65 I N 1.066 121.582 120.570 -0.089 0.000 3.039 65 I HA -0.010 4.160 4.170 -0.000 0.000 0.270 65 I C 1.219 177.313 176.117 -0.037 0.000 1.150 65 I CA 1.032 62.274 61.300 -0.098 0.000 1.448 65 I CB -0.142 37.769 38.000 -0.150 0.000 1.197 65 I HN 0.369 nan 8.210 nan 0.000 0.450 66 S N -0.860 114.836 115.700 -0.007 0.000 2.671 66 S HA 0.409 4.879 4.470 -0.000 0.000 0.277 66 S C -0.549 174.060 174.600 0.014 0.000 1.165 66 S CA -1.032 57.174 58.200 0.011 0.000 0.822 66 S CB 1.455 64.676 63.200 0.034 0.000 1.150 66 S HN 0.025 nan 8.310 nan 0.000 0.479 67 K N 0.806 121.217 120.400 0.018 0.000 2.491 67 K HA 0.024 4.344 4.320 -0.000 0.000 0.279 67 K C 0.224 176.847 176.600 0.039 0.000 1.026 67 K CA 0.363 56.664 56.287 0.023 0.000 1.070 67 K CB 0.011 32.524 32.500 0.021 0.000 0.887 67 K HN 0.695 nan 8.250 nan 0.000 0.481 68 R N 1.435 121.965 120.500 0.050 0.000 1.611 68 R HA -0.178 4.162 4.340 -0.000 0.000 0.098 68 R C -0.410 175.954 176.300 0.107 0.000 0.923 68 R CA 1.604 57.751 56.100 0.078 0.000 1.935 68 R CB -1.427 28.914 30.300 0.068 0.000 0.491 68 R HN 0.671 nan 8.270 nan 0.000 0.702 69 K N 1.852 122.304 120.400 0.087 0.000 2.363 69 K HA 0.208 4.528 4.320 -0.000 0.000 0.289 69 K C 0.998 177.630 176.600 0.053 0.000 1.063 69 K CA 0.481 56.828 56.287 0.100 0.000 0.967 69 K CB 0.369 32.928 32.500 0.099 0.000 0.987 69 K HN 0.170 nan 8.250 nan 0.000 0.473 70 R N 1.890 122.431 120.500 0.069 0.000 2.532 70 R HA 0.170 4.510 4.340 -0.000 0.000 0.312 70 R C -0.663 175.448 176.300 -0.315 0.000 0.923 70 R CA -0.174 55.858 56.100 -0.113 0.000 1.115 70 R CB 0.577 30.785 30.300 -0.153 0.000 1.703 70 R HN 0.352 nan 8.270 nan 0.000 0.498 71 F N 0.252 120.186 119.950 -0.026 0.000 2.594 71 F HA 0.594 5.121 4.527 -0.000 0.000 0.335 71 F C 0.461 176.246 175.800 -0.025 0.000 1.058 71 F CA -0.804 57.157 58.000 -0.064 0.000 0.981 71 F CB 1.367 40.284 39.000 -0.139 0.000 1.289 71 F HN -0.371 nan 8.300 nan 0.000 0.490 72 R N -0.392 120.217 120.500 0.181 0.000 2.888 72 R HA 0.694 5.034 4.340 -0.000 0.000 0.264 72 R C -1.751 174.558 176.300 0.015 0.000 1.045 72 R CA -1.174 54.985 56.100 0.099 0.000 0.962 72 R CB 1.809 32.162 30.300 0.088 0.000 1.210 72 R HN 0.306 nan 8.270 nan 0.000 0.479 73 V N 2.700 122.575 119.914 -0.065 0.000 2.184 73 V HA 0.085 4.205 4.120 -0.000 0.000 0.262 73 V C 1.637 177.643 176.094 -0.147 0.000 1.209 73 V CA -0.086 62.057 62.300 -0.261 0.000 1.070 73 V CB 0.035 31.434 31.823 -0.706 0.000 1.244 73 V HN 0.718 nan 8.190 nan 0.000 0.477 74 L N 3.299 124.486 121.223 -0.061 0.000 1.941 74 L HA -0.121 4.219 4.340 -0.000 0.000 0.224 74 L C 1.532 178.429 176.870 0.044 0.000 1.081 74 L CA 2.001 56.844 54.840 0.004 0.000 0.784 74 L CB 0.115 42.175 42.059 0.003 0.000 0.894 74 L HN 0.756 nan 8.230 nan 0.000 0.436 75 R N -0.986 119.536 120.500 0.036 0.000 2.869 75 R HA 0.524 4.864 4.340 -0.000 0.000 0.263 75 R C -1.214 175.160 176.300 0.123 0.000 1.066 75 R CA -0.881 55.286 56.100 0.112 0.000 0.960 75 R CB 1.352 31.702 30.300 0.083 0.000 1.221 75 R HN 0.209 nan 8.270 nan 0.000 0.474 76 L N 0.921 122.275 121.223 0.219 0.000 2.322 76 L HA 0.462 4.802 4.340 -0.000 0.000 0.279 76 L C -0.109 176.818 176.870 0.095 0.000 1.036 76 L CA -0.577 54.376 54.840 0.188 0.000 0.807 76 L CB 2.024 44.255 42.059 0.286 0.000 1.226 76 L HN 0.660 nan 8.230 nan 0.000 0.433 77 V N 0.850 120.803 119.914 0.065 0.000 3.307 77 V HA 0.323 4.443 4.120 -0.000 0.000 0.244 77 V C 0.147 176.263 176.094 0.036 0.000 1.196 77 V CA 0.128 62.453 62.300 0.042 0.000 1.132 77 V CB -0.435 31.405 31.823 0.027 0.000 0.875 77 V HN 0.867 nan 8.190 nan 0.000 0.468 78 E N 0.211 120.434 120.200 0.039 0.000 2.308 78 E HA 0.561 4.911 4.350 -0.000 0.000 0.275 78 E C -1.003 175.620 176.600 0.039 0.000 0.890 78 E CA -0.454 55.966 56.400 0.033 0.000 0.754 78 E CB 2.164 31.879 29.700 0.025 0.000 1.207 78 E HN 0.021 nan 8.360 nan 0.000 0.426 79 S N 1.486 117.205 115.700 0.032 0.000 2.576 79 S HA 0.430 4.900 4.470 -0.000 0.000 0.276 79 S C 0.781 175.397 174.600 0.027 0.000 1.339 79 S CA 0.780 58.998 58.200 0.030 0.000 1.039 79 S CB 0.263 63.474 63.200 0.018 0.000 0.902 79 S HN 0.992 nan 8.310 nan 0.000 0.516 80 G N 4.324 113.141 108.800 0.028 0.000 2.342 80 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.267 80 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.267 80 G C -0.102 174.811 174.900 0.022 0.000 0.922 80 G CA -0.063 45.051 45.100 0.023 0.000 1.342 80 G HN 0.697 nan 8.290 nan 0.000 0.430 81 R N 2.134 122.649 120.500 0.025 0.000 2.835 81 R HA 0.213 4.553 4.340 -0.000 0.000 0.290 81 R C 1.577 177.892 176.300 0.025 0.000 1.410 81 R CA -0.839 55.275 56.100 0.023 0.000 1.590 81 R CB 0.250 30.564 30.300 0.023 0.000 1.288 81 R HN 0.452 nan 8.270 nan 0.000 0.637 82 M N 0.896 120.509 119.600 0.022 0.000 2.279 82 M HA -0.148 4.332 4.480 -0.000 0.000 0.264 82 M C 1.509 177.821 176.300 0.020 0.000 1.062 82 M CA 1.531 56.844 55.300 0.022 0.000 1.099 82 M CB -0.612 31.998 32.600 0.016 0.000 1.394 82 M HN 0.293 nan 8.290 nan 0.000 0.426 83 D N 0.788 121.197 120.400 0.016 0.000 2.191 83 D HA -0.261 4.378 4.640 -0.000 0.000 0.190 83 D C 1.984 178.295 176.300 0.019 0.000 1.007 83 D CA 1.741 55.749 54.000 0.013 0.000 0.865 83 D CB -0.977 39.829 40.800 0.011 0.000 0.929 83 D HN 0.378 nan 8.370 nan 0.000 0.447 84 L N -0.098 121.141 121.223 0.027 0.000 2.072 84 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 84 L C 2.751 179.657 176.870 0.059 0.000 1.079 84 L CA 0.774 55.636 54.840 0.036 0.000 0.752 84 L CB -0.052 42.027 42.059 0.033 0.000 0.906 84 L HN -0.005 nan 8.230 nan 0.000 0.436 85 V N -0.947 119.006 119.914 0.065 0.000 2.231 85 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 85 V C 2.339 178.470 176.094 0.062 0.000 1.054 85 V CA 1.934 64.292 62.300 0.096 0.000 1.015 85 V CB -0.917 30.950 31.823 0.074 0.000 0.638 85 V HN 0.450 nan 8.190 nan 0.000 0.444 86 E N 0.294 120.507 120.200 0.021 0.000 2.239 86 E HA -0.408 3.942 4.350 -0.000 0.000 0.240 86 E C 2.229 178.816 176.600 -0.022 0.000 1.079 86 E CA 2.750 59.143 56.400 -0.011 0.000 0.991 86 E CB -0.354 29.341 29.700 -0.008 0.000 0.863 86 E HN 0.624 nan 8.360 nan 0.000 0.491 87 K N -0.522 119.883 120.400 0.008 0.000 1.987 87 K HA -0.240 4.080 4.320 -0.000 0.000 0.216 87 K C 2.293 178.902 176.600 0.014 0.000 1.051 87 K CA 1.953 58.244 56.287 0.006 0.000 0.942 87 K CB -0.553 31.962 32.500 0.026 0.000 0.722 87 K HN 0.150 nan 8.250 nan 0.000 0.444 88 Y N 1.495 121.766 120.300 -0.048 0.000 2.081 88 Y HA -0.264 4.286 4.550 -0.000 0.000 0.280 88 Y C 1.688 177.543 175.900 -0.076 0.000 1.163 88 Y CA 1.572 59.636 58.100 -0.060 0.000 1.135 88 Y CB -0.610 37.827 38.460 -0.038 0.000 0.970 88 Y HN 0.086 nan 8.280 nan 0.000 0.498 89 L N -0.229 120.782 121.223 -0.353 0.000 2.197 89 L HA -0.280 4.060 4.340 -0.000 0.000 0.215 89 L C 2.193 178.856 176.870 -0.344 0.000 1.095 89 L CA 1.853 56.440 54.840 -0.421 0.000 0.764 89 L CB -0.471 41.476 42.059 -0.188 0.000 0.897 89 L HN 0.412 nan 8.230 nan 0.000 0.436 90 I N -1.655 118.765 120.570 -0.250 0.000 2.927 90 I HA -0.105 4.065 4.170 -0.000 0.000 0.268 90 I C 2.106 178.079 176.117 -0.240 0.000 1.153 90 I CA 0.174 61.360 61.300 -0.190 0.000 1.459 90 I CB -0.191 37.739 38.000 -0.117 0.000 1.149 90 I HN 0.027 nan 8.210 nan 0.000 0.443 91 R N 0.926 121.258 120.500 -0.280 0.000 2.421 91 R HA -0.061 4.279 4.340 -0.000 0.000 0.208 91 R C 1.940 177.778 176.300 -0.770 0.000 1.103 91 R CA 0.510 56.367 56.100 -0.404 0.000 1.065 91 R CB -0.130 29.983 30.300 -0.312 0.000 0.839 91 R HN 0.328 nan 8.270 nan 0.000 0.480 92 R N -0.580 119.598 120.500 -0.536 0.000 2.257 92 R HA 0.056 4.396 4.340 -0.000 0.000 0.195 92 R C 1.513 177.709 176.300 -0.172 0.000 0.921 92 R CA 0.450 56.282 56.100 -0.445 0.000 1.069 92 R CB 0.432 30.512 30.300 -0.367 0.000 1.115 92 R HN 0.205 nan 8.270 nan 0.000 0.571 93 Q N 0.171 119.879 119.800 -0.153 0.000 2.096 93 Q HA -0.037 4.303 4.340 -0.000 0.000 0.197 93 Q C 1.581 177.561 176.000 -0.033 0.000 0.964 93 Q CA 1.105 56.869 55.803 -0.066 0.000 0.838 93 Q CB -0.011 28.687 28.738 -0.067 0.000 0.906 93 Q HN 0.139 nan 8.270 nan 0.000 0.444 94 N N -0.210 118.445 118.700 -0.075 0.000 2.073 94 N HA -0.247 4.493 4.740 -0.000 0.000 0.199 94 N C 1.237 176.793 175.510 0.078 0.000 1.023 94 N CA 1.458 54.489 53.050 -0.031 0.000 0.880 94 N CB -0.449 37.983 38.487 -0.093 0.000 1.052 94 N HN 0.238 nan 8.380 nan 0.000 0.449 95 Y N 1.435 121.724 120.300 -0.020 0.000 1.993 95 Y HA -0.174 4.376 4.550 -0.000 0.000 0.237 95 Y C 1.728 177.622 175.900 -0.010 0.000 1.071 95 Y CA 1.271 59.364 58.100 -0.012 0.000 1.046 95 Y CB -1.176 37.276 38.460 -0.013 0.000 0.949 95 Y HN 0.292 nan 8.280 nan 0.000 0.497 96 Q N 0.733 120.646 119.800 0.189 0.000 2.401 96 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 96 Q C 1.389 177.422 176.000 0.056 0.000 0.914 96 Q CA 0.869 56.720 55.803 0.081 0.000 1.006 96 Q CB -0.665 28.108 28.738 0.057 0.000 1.041 96 Q HN 0.501 nan 8.270 nan 0.000 0.501 97 S N -1.137 114.603 115.700 0.066 0.000 2.511 97 S HA 0.105 4.575 4.470 -0.000 0.000 0.214 97 S C 1.411 176.032 174.600 0.035 0.000 0.997 97 S CA -0.283 57.942 58.200 0.042 0.000 0.908 97 S CB 0.057 63.279 63.200 0.037 0.000 0.803 97 S HN 0.419 nan 8.310 nan 0.000 0.504 98 L N 0.953 122.200 121.223 0.041 0.000 2.628 98 L HA 0.399 4.739 4.340 -0.000 0.000 0.229 98 L C 1.854 178.732 176.870 0.013 0.000 1.137 98 L CA -0.120 54.737 54.840 0.029 0.000 0.909 98 L CB -0.187 41.895 42.059 0.038 0.000 1.137 98 L HN 0.220 nan 8.230 nan 0.000 0.470 99 S N -0.290 115.416 115.700 0.010 0.000 2.432 99 S HA 0.122 4.592 4.470 -0.000 0.000 0.203 99 S C 1.761 176.362 174.600 0.001 0.000 0.987 99 S CA 0.389 58.589 58.200 0.000 0.000 0.908 99 S CB 0.374 63.572 63.200 -0.003 0.000 0.883 99 S HN 0.202 nan 8.310 nan 0.000 0.577 100 K N 0.484 120.886 120.400 0.003 0.000 2.214 100 K HA 0.357 4.677 4.320 -0.000 0.000 0.210 100 K C 1.854 178.456 176.600 0.003 0.000 1.036 100 K CA 0.628 56.916 56.287 0.002 0.000 0.958 100 K CB 0.019 32.520 32.500 0.002 0.000 0.973 100 K HN 0.119 nan 8.250 nan 0.000 0.466 101 R N -1.302 119.201 120.500 0.004 0.000 4.650 101 R HA 0.251 4.591 4.340 -0.000 0.000 0.128 101 R C 0.229 176.533 176.300 0.005 0.000 1.329 101 R CA 0.377 56.480 56.100 0.004 0.000 0.975 101 R CB 0.854 31.156 30.300 0.003 0.000 1.371 101 R HN 0.188 nan 8.270 nan 0.000 0.424 102 G N -0.672 108.131 108.800 0.006 0.000 2.706 102 G HA2 0.513 4.473 3.960 -0.000 0.000 0.297 102 G HA3 0.513 4.473 3.960 -0.000 0.000 0.297 102 G C -0.638 174.267 174.900 0.007 0.000 1.403 102 G CA 0.039 45.143 45.100 0.006 0.000 0.954 102 G HN 0.368 nan 8.290 nan 0.000 0.500 103 G N -0.004 108.801 108.800 0.008 0.000 2.573 103 G HA2 0.532 4.492 3.960 -0.000 0.000 0.178 103 G HA3 0.532 4.492 3.960 -0.000 0.000 0.178 103 G C 0.158 175.060 174.900 0.004 0.000 1.706 103 G CA 0.496 45.601 45.100 0.009 0.000 0.760 103 G HN 0.783 nan 8.290 nan 0.000 0.778 104 K N -1.262 119.140 120.400 0.003 0.000 1.720 104 K HA 0.758 5.078 4.320 -0.000 0.000 0.280 104 K C -0.024 176.574 176.600 -0.003 0.000 0.884 104 K CA 0.249 56.535 56.287 -0.003 0.000 0.689 104 K CB 0.731 33.226 32.500 -0.008 0.000 2.795 104 K HN 0.532 nan 8.250 nan 0.000 0.998 105 A N 0.000 122.815 122.820 -0.008 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 105 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486