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 3hux_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.322 176.300 0.037 0.000 0.893 2 R CA 0.000 56.120 56.100 0.034 0.000 0.921 2 R CB 0.000 30.314 30.300 0.024 0.000 0.687 3 V N 3.952 123.890 119.914 0.040 0.000 2.612 3 V HA -0.397 3.723 4.120 0.000 0.000 0.144 3 V C 1.433 177.557 176.094 0.051 0.000 0.487 3 V CA 2.494 64.814 62.300 0.035 0.000 1.265 3 V CB -1.168 30.665 31.823 0.017 0.000 1.456 3 V HN 0.788 nan 8.190 nan 0.000 1.046 4 K N -0.980 119.473 120.400 0.088 0.000 2.370 4 K HA 0.328 4.648 4.320 0.000 0.000 0.194 4 K C 0.851 177.614 176.600 0.272 0.000 1.070 4 K CA -0.152 56.221 56.287 0.143 0.000 0.998 4 K CB 0.246 32.820 32.500 0.124 0.000 0.911 4 K HN 0.424 nan 8.250 nan 0.000 0.533 5 M N 3.495 123.221 119.600 0.211 0.000 2.134 5 M HA -0.118 4.362 4.480 0.000 0.000 0.346 5 M C 0.228 176.747 176.300 0.366 0.000 0.999 5 M CA 1.525 56.953 55.300 0.213 0.000 0.872 5 M CB -0.881 31.782 32.600 0.104 0.000 1.633 5 M HN 0.503 nan 8.290 nan 0.000 0.468 6 H N -1.307 117.810 119.070 0.078 0.000 2.917 6 H HA 0.236 4.792 4.556 0.000 0.000 0.299 6 H C 0.390 175.726 175.328 0.013 0.000 1.418 6 H CA -0.496 55.606 56.048 0.090 0.000 1.138 6 H CB 0.030 29.874 29.762 0.136 0.000 1.830 6 H HN 0.313 nan 8.280 nan 0.000 0.514 7 V N -0.011 119.974 119.914 0.118 0.000 2.322 7 V HA -0.445 3.675 4.120 0.000 0.000 0.258 7 V C 0.871 176.918 176.094 -0.078 0.000 1.102 7 V CA 3.399 65.718 62.300 0.033 0.000 1.106 7 V CB -1.561 30.311 31.823 0.082 0.000 0.784 7 V HN 0.935 nan 8.190 nan 0.000 0.461 8 K N -0.212 120.071 120.400 -0.195 0.000 1.944 8 K HA 0.692 5.012 4.320 0.000 0.000 0.252 8 K C -0.280 176.166 176.600 -0.257 0.000 0.834 8 K CA -0.520 55.657 56.287 -0.183 0.000 0.691 8 K CB 0.811 33.254 32.500 -0.095 0.000 1.738 8 K HN 0.384 nan 8.250 nan 0.000 0.540 9 K N -1.627 118.681 120.400 -0.155 0.000 1.649 9 K HA 0.405 4.725 4.320 0.000 0.000 0.278 9 K C -0.216 176.336 176.600 -0.080 0.000 0.742 9 K CA -0.627 55.581 56.287 -0.132 0.000 0.389 9 K CB -0.242 32.189 32.500 -0.115 0.000 2.624 9 K HN 0.513 nan 8.250 nan 0.000 0.916 10 G N 1.783 110.547 108.800 -0.061 0.000 2.770 10 G HA2 0.444 4.404 3.960 0.000 0.000 0.307 10 G HA3 0.444 4.404 3.960 0.000 0.000 0.307 10 G C -0.868 174.009 174.900 -0.037 0.000 0.863 10 G CA 0.663 45.737 45.100 -0.044 0.000 1.595 10 G HN 0.631 nan 8.290 nan 0.000 0.496 11 D N -0.764 119.614 120.400 -0.036 0.000 3.213 11 D HA 0.252 4.892 4.640 0.000 0.000 0.357 11 D C -0.545 175.740 176.300 -0.024 0.000 1.446 11 D CA -0.634 53.349 54.000 -0.028 0.000 0.893 11 D CB 0.144 40.927 40.800 -0.029 0.000 1.466 11 D HN 0.017 nan 8.370 nan 0.000 0.541 12 T N 0.104 114.647 114.554 -0.018 0.000 2.817 12 T HA 0.578 4.928 4.350 0.000 0.000 0.293 12 T C -0.183 174.510 174.700 -0.011 0.000 0.964 12 T CA -0.218 61.874 62.100 -0.013 0.000 1.085 12 T CB 0.809 69.672 68.868 -0.008 0.000 0.921 12 T HN 0.870 nan 8.240 nan 0.000 0.502 13 V N 1.377 121.286 119.914 -0.009 0.000 3.120 13 V HA 0.773 4.893 4.120 0.000 0.000 0.303 13 V C -0.954 175.143 176.094 0.005 0.000 1.238 13 V CA -1.493 60.804 62.300 -0.004 0.000 1.008 13 V CB 1.680 33.498 31.823 -0.009 0.000 1.064 13 V HN 0.732 nan 8.190 nan 0.000 0.434 14 L N 3.250 124.480 121.223 0.012 0.000 2.357 14 L HA 0.831 5.171 4.340 0.000 0.000 0.273 14 L C -0.366 176.521 176.870 0.027 0.000 1.080 14 L CA 0.034 54.887 54.840 0.021 0.000 0.803 14 L CB 1.748 43.821 42.059 0.022 0.000 1.174 14 L HN 0.614 nan 8.230 nan 0.000 0.443 15 V N 5.678 125.616 119.914 0.039 0.000 2.257 15 V HA 0.445 4.565 4.120 0.000 0.000 0.269 15 V C 0.894 177.025 176.094 0.063 0.000 1.040 15 V CA 0.048 62.378 62.300 0.051 0.000 0.813 15 V CB 0.564 32.423 31.823 0.061 0.000 1.065 15 V HN 0.985 nan 8.190 nan 0.000 0.457 16 A N 3.450 126.303 122.820 0.055 0.000 2.543 16 A HA 0.309 4.629 4.320 0.000 0.000 0.258 16 A C 1.617 179.237 177.584 0.061 0.000 1.391 16 A CA 0.510 52.579 52.037 0.052 0.000 1.066 16 A CB -0.363 18.664 19.000 0.044 0.000 0.972 16 A HN 0.852 nan 8.150 nan 0.000 0.560 17 S N -0.384 115.362 115.700 0.077 0.000 2.081 17 S HA 0.411 4.881 4.470 0.000 0.000 0.167 17 S C 1.318 175.964 174.600 0.077 0.000 1.409 17 S CA 0.656 58.908 58.200 0.087 0.000 2.079 17 S CB -0.604 62.666 63.200 0.117 0.000 0.384 17 S HN 0.652 nan 8.310 nan 0.000 0.360 18 G N 0.027 108.885 108.800 0.096 0.000 2.560 18 G HA2 0.237 4.197 3.960 0.000 0.000 0.212 18 G HA3 0.237 4.197 3.960 0.000 0.000 0.212 18 G C 0.914 175.843 174.900 0.050 0.000 2.038 18 G CA 0.057 45.195 45.100 0.065 0.000 0.728 18 G HN 0.608 nan 8.290 nan 0.000 0.784 19 K N -0.531 119.896 120.400 0.045 0.000 2.281 19 K HA -0.058 4.262 4.320 0.000 0.000 0.203 19 K C 0.848 177.271 176.600 -0.294 0.000 1.046 19 K CA 1.018 57.232 56.287 -0.122 0.000 0.938 19 K CB -0.158 32.233 32.500 -0.182 0.000 0.737 19 K HN 0.445 nan 8.250 nan 0.000 0.458 20 Y N 0.760 121.066 120.300 0.010 0.000 2.681 20 Y HA 0.197 4.747 4.550 0.000 0.000 0.267 20 Y C 0.060 175.966 175.900 0.010 0.000 1.166 20 Y CA -0.838 57.267 58.100 0.009 0.000 1.209 20 Y CB 0.196 38.662 38.460 0.009 0.000 1.161 20 Y HN -0.157 nan 8.280 nan 0.000 0.534 21 K N 1.217 121.673 120.400 0.094 0.000 2.580 21 K HA 0.108 4.428 4.320 0.000 0.000 0.278 21 K C 0.950 177.585 176.600 0.059 0.000 0.960 21 K CA 1.192 57.519 56.287 0.066 0.000 0.988 21 K CB -0.138 32.380 32.500 0.031 0.000 0.887 21 K HN 0.572 nan 8.250 nan 0.000 0.509 22 G N 3.794 112.625 108.800 0.051 0.000 2.296 22 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 22 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 22 G C -0.751 174.179 174.900 0.050 0.000 0.887 22 G CA 0.742 45.867 45.100 0.042 0.000 1.318 22 G HN 0.574 nan 8.290 nan 0.000 0.403 23 R N -0.314 120.220 120.500 0.057 0.000 2.566 23 R HA 0.461 4.801 4.340 0.000 0.000 0.271 23 R C -0.590 175.735 176.300 0.042 0.000 1.071 23 R CA -1.036 55.100 56.100 0.059 0.000 0.915 23 R CB 2.073 32.433 30.300 0.100 0.000 1.228 23 R HN 0.172 nan 8.270 nan 0.000 0.449 24 V N 1.348 121.281 119.914 0.031 0.000 2.509 24 V HA 0.710 4.830 4.120 0.000 0.000 0.284 24 V C 0.588 176.690 176.094 0.013 0.000 1.047 24 V CA -0.387 61.924 62.300 0.019 0.000 0.952 24 V CB 1.559 33.391 31.823 0.014 0.000 0.988 24 V HN 0.958 nan 8.190 nan 0.000 0.469 25 G N 2.815 111.617 108.800 0.003 0.000 2.667 25 G HA2 0.522 4.482 3.960 0.000 0.000 0.298 25 G HA3 0.522 4.482 3.960 0.000 0.000 0.298 25 G C -0.720 174.172 174.900 -0.013 0.000 1.377 25 G CA -0.646 44.450 45.100 -0.007 0.000 0.964 25 G HN 0.666 nan 8.290 nan 0.000 0.493 26 K N 0.298 120.689 120.400 -0.015 0.000 2.863 26 K HA 0.363 4.683 4.320 0.000 0.000 0.315 26 K C 1.080 177.666 176.600 -0.024 0.000 1.051 26 K CA -0.457 55.820 56.287 -0.017 0.000 1.028 26 K CB 0.011 32.502 32.500 -0.016 0.000 1.129 26 K HN 0.234 nan 8.250 nan 0.000 0.459 27 V N 1.369 121.268 119.914 -0.025 0.000 3.549 27 V HA -0.147 3.974 4.120 0.000 0.000 0.300 27 V C 0.873 176.946 176.094 -0.035 0.000 1.154 27 V CA 0.931 63.213 62.300 -0.031 0.000 1.268 27 V CB 0.160 31.966 31.823 -0.029 0.000 1.054 27 V HN 0.909 nan 8.190 nan 0.000 0.501 28 K N -0.236 120.140 120.400 -0.040 0.000 2.734 28 K HA 0.248 4.569 4.320 0.000 0.000 0.200 28 K C -0.107 176.469 176.600 -0.040 0.000 1.120 28 K CA -0.537 55.724 56.287 -0.044 0.000 1.067 28 K CB 0.334 32.806 32.500 -0.047 0.000 0.771 28 K HN 0.549 nan 8.250 nan 0.000 0.481 29 E N 1.680 121.859 120.200 -0.036 0.000 1.867 29 E HA -0.184 4.166 4.350 0.000 0.000 0.164 29 E C -0.054 176.530 176.600 -0.027 0.000 1.355 29 E CA 0.624 57.006 56.400 -0.030 0.000 0.575 29 E CB -1.707 27.976 29.700 -0.027 0.000 1.037 29 E HN 0.285 nan 8.360 nan 0.000 0.286 30 V N 1.786 121.686 119.914 -0.024 0.000 2.872 30 V HA -0.220 3.900 4.120 0.000 0.000 0.302 30 V C 1.919 178.017 176.094 0.006 0.000 1.166 30 V CA 0.071 62.371 62.300 0.001 0.000 1.298 30 V CB 0.231 32.058 31.823 0.007 0.000 0.894 30 V HN 0.377 nan 8.190 nan 0.000 0.509 31 L N 5.156 126.379 121.223 -0.000 0.000 1.947 31 L HA 0.080 4.420 4.340 0.000 0.000 0.211 31 L C 0.190 177.072 176.870 0.019 0.000 1.098 31 L CA 2.105 56.939 54.840 -0.010 0.000 0.767 31 L CB -2.107 39.925 42.059 -0.045 0.000 0.891 31 L HN 0.701 nan 8.230 nan 0.000 0.436 32 P HA 0.128 nan 4.420 nan 0.000 0.300 32 P C 0.712 178.011 177.300 -0.002 0.000 1.397 32 P CA 0.085 63.174 63.100 -0.018 0.000 1.127 32 P CB 0.429 32.187 31.700 0.096 0.000 1.572 33 K N 0.842 121.252 120.400 0.017 0.000 2.589 33 K HA -0.118 4.202 4.320 0.000 0.000 0.195 33 K C 1.697 178.311 176.600 0.022 0.000 1.042 33 K CA 1.045 57.346 56.287 0.023 0.000 0.940 33 K CB -0.117 32.393 32.500 0.017 0.000 0.776 33 K HN 0.146 nan 8.250 nan 0.000 0.487 34 K N -1.112 119.295 120.400 0.013 0.000 2.517 34 K HA -0.008 4.312 4.320 0.000 0.000 0.210 34 K C -0.900 175.724 176.600 0.039 0.000 1.166 34 K CA -0.317 55.986 56.287 0.026 0.000 1.030 34 K CB 0.470 32.976 32.500 0.010 0.000 0.974 34 K HN 0.018 nan 8.250 nan 0.000 0.585 35 Y N -0.107 120.078 120.300 -0.193 0.000 3.001 35 Y HA -0.341 4.209 4.550 -0.000 0.000 0.187 35 Y C -0.992 174.650 175.900 -0.431 0.000 1.462 35 Y CA 0.525 58.396 58.100 -0.383 0.000 0.936 35 Y CB -1.249 36.998 38.460 -0.356 0.000 1.337 35 Y HN 0.258 nan 8.280 nan 0.000 0.428 36 A N 0.159 122.712 122.820 -0.444 0.000 2.567 36 A HA 0.933 5.253 4.320 0.000 0.000 0.289 36 A C -0.275 177.171 177.584 -0.231 0.000 1.177 36 A CA -0.251 51.593 52.037 -0.322 0.000 0.694 36 A CB 1.067 19.990 19.000 -0.129 0.000 1.292 36 A HN 1.156 nan 8.150 nan 0.000 0.425 37 V N -3.245 116.583 119.914 -0.143 0.000 6.094 37 V HA 0.718 4.838 4.120 0.000 0.000 0.284 37 V C 0.240 176.293 176.094 -0.069 0.000 1.600 37 V CA -0.356 61.893 62.300 -0.086 0.000 0.675 37 V CB 0.402 32.180 31.823 -0.075 0.000 1.453 37 V HN 0.855 nan 8.190 nan 0.000 0.402 38 I N -2.555 117.976 120.570 -0.065 0.000 2.910 38 I HA 0.368 4.538 4.170 0.000 0.000 0.283 38 I C 1.322 177.393 176.117 -0.078 0.000 0.952 38 I CA 1.362 62.621 61.300 -0.068 0.000 2.062 38 I CB 0.751 38.718 38.000 -0.055 0.000 1.798 38 I HN 0.667 nan 8.210 nan 0.000 0.410 39 V N 1.515 121.391 119.914 -0.062 0.000 0.686 39 V HA -0.348 3.772 4.120 0.000 0.000 0.092 39 V C 0.747 176.802 176.094 -0.064 0.000 0.846 39 V CA 2.054 64.319 62.300 -0.059 0.000 3.111 39 V CB -1.020 30.765 31.823 -0.063 0.000 0.230 39 V HN 0.636 nan 8.190 nan 0.000 0.164 40 E N -0.268 119.880 120.200 -0.088 0.000 2.534 40 E HA 0.243 4.593 4.350 0.000 0.000 0.179 40 E C 0.657 177.163 176.600 -0.157 0.000 0.916 40 E CA 0.837 57.185 56.400 -0.088 0.000 1.354 40 E CB 0.424 30.101 29.700 -0.039 0.000 1.321 40 E HN 0.895 nan 8.360 nan 0.000 0.663 41 G N 1.260 109.898 108.800 -0.269 0.000 2.597 41 G HA2 0.143 4.103 3.960 0.000 0.000 0.194 41 G HA3 0.143 4.103 3.960 0.000 0.000 0.194 41 G C 0.378 174.681 174.900 -0.995 0.000 1.625 41 G CA 0.135 44.828 45.100 -0.679 0.000 1.050 41 G HN -0.016 nan 8.290 nan 0.000 0.531 42 V N 0.973 119.847 119.914 -1.733 0.000 3.260 42 V HA -0.216 3.904 4.120 0.000 0.000 0.271 42 V C 0.899 176.811 176.094 -0.303 0.000 1.548 42 V CA 1.584 63.402 62.300 -0.804 0.000 1.514 42 V CB -0.963 30.660 31.823 -0.332 0.000 0.806 42 V HN 0.793 nan 8.190 nan 0.000 0.400 43 N N 3.356 122.017 118.700 -0.065 0.000 3.048 43 N HA 0.649 5.389 4.740 0.000 0.000 0.225 43 N C -0.005 175.506 175.510 0.002 0.000 1.103 43 N CA 0.185 53.224 53.050 -0.018 0.000 1.182 43 N CB 0.233 38.741 38.487 0.035 0.000 1.553 43 N HN 0.682 nan 8.380 nan 0.000 0.584 44 I N -0.144 120.446 120.570 0.033 0.000 8.852 44 I HA -0.226 3.944 4.170 0.000 0.000 0.127 44 I C -1.163 174.936 176.117 -0.030 0.000 1.864 44 I CA -0.234 61.070 61.300 0.007 0.000 2.037 44 I CB -0.383 37.615 38.000 -0.004 0.000 3.909 44 I HN -0.056 nan 8.210 nan 0.000 0.169 45 V N 6.084 125.960 119.914 -0.064 0.000 2.427 45 V HA 0.392 4.512 4.120 0.000 0.000 0.286 45 V C 0.441 176.384 176.094 -0.252 0.000 1.034 45 V CA 0.047 62.267 62.300 -0.135 0.000 0.893 45 V CB 1.686 33.438 31.823 -0.117 0.000 0.982 45 V HN 0.653 nan 8.190 nan 0.000 0.452 46 K N 3.843 124.098 120.400 -0.243 0.000 2.720 46 K HA 0.556 4.876 4.320 0.000 0.000 0.281 46 K C -0.259 176.106 176.600 -0.392 0.000 1.019 46 K CA -0.763 55.371 56.287 -0.255 0.000 1.088 46 K CB 0.869 33.290 32.500 -0.132 0.000 1.449 46 K HN 0.662 nan 8.250 nan 0.000 0.542 47 K N -0.563 119.698 120.400 -0.231 0.000 2.450 47 K HA 0.580 4.900 4.320 0.000 0.000 0.248 47 K C -0.182 176.409 176.600 -0.015 0.000 1.056 47 K CA -0.627 55.572 56.287 -0.147 0.000 0.974 47 K CB 0.773 33.236 32.500 -0.061 0.000 1.334 47 K HN 0.529 nan 8.250 nan 0.000 0.516 48 A N -0.363 122.497 122.820 0.067 0.000 3.078 48 A HA 0.635 4.955 4.320 0.000 0.000 0.206 48 A C 1.030 178.644 177.584 0.049 0.000 1.967 48 A CA 1.093 53.172 52.037 0.071 0.000 1.845 48 A CB -0.937 18.129 19.000 0.110 0.000 1.345 48 A HN 1.370 nan 8.150 nan 0.000 0.393 49 V N -2.586 117.360 119.914 0.054 0.000 0.647 49 V HA -0.571 3.549 4.120 0.000 0.000 0.092 49 V C 1.329 177.439 176.094 0.026 0.000 1.352 49 V CA 4.051 66.373 62.300 0.036 0.000 3.237 49 V CB -2.183 29.658 31.823 0.030 0.000 0.480 49 V HN 1.541 nan 8.190 nan 0.000 0.479 50 R N -1.293 119.219 120.500 0.019 0.000 1.242 50 R HA -0.245 4.095 4.340 0.000 0.000 0.031 50 R C 1.197 177.500 176.300 0.006 0.000 0.958 50 R CA 2.659 58.767 56.100 0.012 0.000 1.982 50 R CB -1.738 28.573 30.300 0.017 0.000 0.179 50 R HN 1.558 nan 8.270 nan 0.000 0.729 51 V N -2.921 116.996 119.914 0.005 0.000 5.969 51 V HA -0.080 4.040 4.120 0.000 0.000 0.105 51 V C -1.522 174.570 176.094 -0.005 0.000 1.119 51 V CA 0.850 63.148 62.300 -0.002 0.000 0.604 51 V CB 0.302 32.120 31.823 -0.009 0.000 0.719 51 V HN 0.810 nan 8.190 nan 0.000 0.710 52 S N -0.221 115.473 115.700 -0.010 0.000 2.944 52 S HA 0.238 4.708 4.470 0.000 0.000 0.151 52 S C -2.893 171.686 174.600 -0.034 0.000 0.679 52 S CA -0.574 57.616 58.200 -0.017 0.000 0.788 52 S CB 0.168 63.351 63.200 -0.028 0.000 1.439 52 S HN 0.376 nan 8.310 nan 0.000 0.533 53 P HA 0.070 nan 4.420 nan 0.000 0.272 53 P C 0.709 177.949 177.300 -0.101 0.000 1.225 53 P CA -0.149 62.940 63.100 -0.019 0.000 0.800 53 P CB 0.545 32.267 31.700 0.036 0.000 0.894 54 K N -0.326 119.988 120.400 -0.144 0.000 2.589 54 K HA -0.095 4.225 4.320 0.000 0.000 0.195 54 K C -0.196 175.792 176.600 -1.020 0.000 1.040 54 K CA 1.355 57.396 56.287 -0.410 0.000 0.950 54 K CB -0.650 31.696 32.500 -0.256 0.000 0.781 54 K HN 0.521 nan 8.250 nan 0.000 0.486 55 Y N -1.207 119.097 120.300 0.006 0.000 2.412 55 Y HA 0.170 4.720 4.550 0.000 0.000 0.339 55 Y C -1.959 173.947 175.900 0.010 0.000 1.151 55 Y CA -2.466 55.639 58.100 0.007 0.000 1.355 55 Y CB 1.446 39.910 38.460 0.007 0.000 1.120 55 Y HN -0.095 nan 8.280 nan 0.000 0.529 56 P HA -0.283 nan 4.420 nan 0.000 0.235 56 P C -0.564 176.776 177.300 0.066 0.000 0.775 56 P CA 1.984 65.112 63.100 0.046 0.000 1.099 56 P CB 0.132 31.856 31.700 0.039 0.000 0.733 57 Q N -2.661 117.181 119.800 0.070 0.000 2.588 57 Q HA -0.127 4.213 4.340 0.000 0.000 0.234 57 Q C 0.315 176.350 176.000 0.059 0.000 1.382 57 Q CA 1.309 57.151 55.803 0.065 0.000 0.700 57 Q CB -2.400 26.383 28.738 0.074 0.000 0.808 57 Q HN 0.571 nan 8.270 nan 0.000 0.310 58 G N 2.471 111.304 108.800 0.054 0.000 2.821 58 G HA2 0.417 4.377 3.960 0.000 0.000 0.289 58 G HA3 0.417 4.377 3.960 0.000 0.000 0.289 58 G C 0.900 175.852 174.900 0.087 0.000 0.771 58 G CA 0.240 45.377 45.100 0.061 0.000 1.908 58 G HN 0.634 nan 8.290 nan 0.000 0.539 59 G N 0.003 108.863 108.800 0.100 0.000 2.583 59 G HA2 0.383 4.343 3.960 0.000 0.000 0.275 59 G HA3 0.383 4.343 3.960 0.000 0.000 0.275 59 G C -0.033 175.023 174.900 0.260 0.000 1.342 59 G CA -0.354 44.826 45.100 0.133 0.000 1.030 59 G HN 0.865 nan 8.290 nan 0.000 0.520 60 F N -2.153 117.805 119.950 0.013 0.000 3.470 60 F HA 0.211 4.738 4.527 -0.000 0.000 0.331 60 F C -0.580 175.228 175.800 0.013 0.000 1.169 60 F CA -0.488 57.519 58.000 0.012 0.000 0.651 60 F CB -0.428 38.579 39.000 0.011 0.000 1.933 60 F HN 0.234 nan 8.300 nan 0.000 0.438 61 I N 1.428 122.049 120.570 0.083 0.000 2.478 61 I HA 0.465 4.635 4.170 0.000 0.000 0.287 61 I C -0.506 175.612 176.117 0.002 0.000 1.042 61 I CA -0.242 61.086 61.300 0.046 0.000 1.067 61 I CB 1.966 40.016 38.000 0.083 0.000 1.233 61 I HN 0.018 nan 8.210 nan 0.000 0.431 62 E N 4.293 124.479 120.200 -0.024 0.000 2.391 62 E HA 0.476 4.826 4.350 0.000 0.000 0.256 62 E C -0.895 175.694 176.600 -0.020 0.000 0.975 62 E CA -0.858 55.529 56.400 -0.023 0.000 0.881 62 E CB 1.108 30.783 29.700 -0.042 0.000 1.728 62 E HN 0.203 nan 8.360 nan 0.000 0.446 63 K N 0.930 121.316 120.400 -0.023 0.000 2.185 63 K HA 0.089 4.409 4.320 0.000 0.000 0.245 63 K C -0.360 176.219 176.600 -0.035 0.000 1.035 63 K CA 0.285 56.557 56.287 -0.026 0.000 0.847 63 K CB -0.041 32.443 32.500 -0.026 0.000 1.056 63 K HN 0.395 nan 8.250 nan 0.000 0.518 64 E N -0.121 120.052 120.200 -0.045 0.000 2.319 64 E HA 0.399 4.749 4.350 0.000 0.000 0.268 64 E C -0.697 175.861 176.600 -0.071 0.000 1.050 64 E CA -0.568 55.789 56.400 -0.071 0.000 0.878 64 E CB 0.936 30.581 29.700 -0.092 0.000 1.066 64 E HN 0.527 nan 8.360 nan 0.000 0.406 65 A N 3.216 125.984 122.820 -0.086 0.000 2.317 65 A HA 0.546 4.866 4.320 0.000 0.000 0.327 65 A C -1.762 175.780 177.584 -0.071 0.000 1.178 65 A CA -1.592 50.406 52.037 -0.066 0.000 0.817 65 A CB 0.275 19.248 19.000 -0.046 0.000 1.189 65 A HN 0.490 nan 8.150 nan 0.000 0.489 66 P HA -0.269 nan 4.420 nan 0.000 0.245 66 P C 0.068 177.338 177.300 -0.049 0.000 0.756 66 P CA 2.237 65.312 63.100 -0.042 0.000 1.075 66 P CB -0.197 31.493 31.700 -0.018 0.000 0.774 67 L N -4.168 117.041 121.223 -0.023 0.000 2.263 67 L HA -0.124 4.216 4.340 0.000 0.000 0.574 67 L C -0.180 176.701 176.870 0.019 0.000 1.000 67 L CA 0.478 55.315 54.840 -0.005 0.000 1.256 67 L CB -1.687 40.340 42.059 -0.053 0.000 1.933 67 L HN 0.445 nan 8.230 nan 0.000 0.985 68 H N 5.348 124.407 119.070 -0.019 0.000 3.070 68 H HA 0.206 4.762 4.556 0.000 0.000 0.313 68 H C 1.422 176.725 175.328 -0.041 0.000 0.997 68 H CA 0.846 56.890 56.048 -0.006 0.000 1.438 68 H CB 1.222 31.011 29.762 0.046 0.000 1.455 68 H HN 0.885 nan 8.280 nan 0.000 0.575 69 A N 3.918 126.438 122.820 -0.500 0.000 2.093 69 A HA -0.232 4.088 4.320 0.000 0.000 0.222 69 A C 2.537 180.025 177.584 -0.159 0.000 1.162 69 A CA 1.906 53.649 52.037 -0.491 0.000 0.655 69 A CB -0.494 17.752 19.000 -1.257 0.000 0.805 69 A HN 0.719 nan 8.150 nan 0.000 0.461 70 S N -0.725 115.026 115.700 0.086 0.000 2.428 70 S HA -0.069 4.401 4.470 0.000 0.000 0.230 70 S C 1.696 176.404 174.600 0.179 0.000 1.014 70 S CA 1.285 59.650 58.200 0.274 0.000 0.957 70 S CB -0.262 63.225 63.200 0.479 0.000 0.784 70 S HN 0.645 nan 8.310 nan 0.000 0.499 71 K N 0.692 121.188 120.400 0.159 0.000 2.487 71 K HA 0.176 4.496 4.320 0.000 0.000 0.192 71 K C -0.224 176.416 176.600 0.065 0.000 1.027 71 K CA 0.023 56.373 56.287 0.105 0.000 1.054 71 K CB 0.413 32.976 32.500 0.105 0.000 0.824 71 K HN 0.226 nan 8.250 nan 0.000 0.510 72 V N 1.781 121.722 119.914 0.046 0.000 2.532 72 V HA 0.301 4.421 4.120 0.000 0.000 0.295 72 V C -0.069 176.043 176.094 0.029 0.000 1.041 72 V CA -0.754 61.560 62.300 0.023 0.000 0.926 72 V CB 1.507 33.327 31.823 -0.005 0.000 0.992 72 V HN 0.157 nan 8.190 nan 0.000 0.457 73 R N 4.892 125.405 120.500 0.023 0.000 2.574 73 R HA 0.473 4.813 4.340 0.000 0.000 0.288 73 R C -2.877 173.430 176.300 0.011 0.000 1.004 73 R CA -1.673 54.440 56.100 0.022 0.000 0.895 73 R CB 2.862 33.178 30.300 0.028 0.000 1.191 73 R HN 0.461 nan 8.270 nan 0.000 0.444 74 P HA 0.344 nan 4.420 nan 0.000 0.276 74 P C -0.746 176.555 177.300 0.003 0.000 1.252 74 P CA -0.360 62.739 63.100 -0.002 0.000 0.802 74 P CB 1.582 33.277 31.700 -0.008 0.000 1.035 75 I N -0.435 120.135 120.570 0.000 0.000 2.775 75 I HA 0.524 4.694 4.170 0.000 0.000 0.295 75 I C -2.053 174.064 176.117 0.000 0.000 1.287 75 I CA -0.606 60.696 61.300 0.003 0.000 1.029 75 I CB 1.844 39.847 38.000 0.005 0.000 1.282 75 I HN 0.495 nan 8.210 nan 0.000 0.426 76 C N 6.756 126.057 119.300 0.002 0.000 3.199 76 C HA 0.449 4.909 4.460 0.000 0.000 0.392 76 C C -2.657 172.334 174.990 0.002 0.000 1.050 76 C CA -0.299 58.719 59.018 0.000 0.000 1.222 76 C CB 1.883 29.622 27.740 -0.002 0.000 1.595 76 C HN 0.784 nan 8.230 nan 0.000 0.560 77 P HA -0.057 nan 4.420 nan 0.000 0.015 77 P C -0.031 177.271 177.300 0.003 0.000 0.515 77 P CA 2.256 65.357 63.100 0.002 0.000 1.034 77 P CB -0.562 31.138 31.700 0.001 0.000 1.905 78 A N -1.738 121.084 122.820 0.004 0.000 3.840 78 A HA 0.311 4.631 4.320 0.000 0.000 0.224 78 A C 0.006 177.594 177.584 0.006 0.000 1.038 78 A CA 0.046 52.086 52.037 0.005 0.000 0.666 78 A CB -0.580 18.424 19.000 0.006 0.000 1.739 78 A HN 0.304 nan 8.150 nan 0.000 0.879 79 C N -1.821 117.484 119.300 0.008 0.000 3.933 79 C HA 0.743 5.204 4.460 0.000 0.000 0.208 79 C C 2.482 177.478 174.990 0.010 0.000 3.191 79 C CA 0.295 59.319 59.018 0.009 0.000 1.883 79 C CB 0.018 27.764 27.740 0.010 0.000 3.793 79 C HN 1.902 nan 8.230 nan 0.000 0.469 80 G N 0.233 109.040 108.800 0.012 0.000 2.988 80 G HA2 0.212 4.172 3.960 0.000 0.000 0.204 80 G HA3 0.212 4.172 3.960 0.000 0.000 0.204 80 G C 0.468 175.376 174.900 0.014 0.000 1.378 80 G CA 3.029 48.138 45.100 0.015 0.000 0.781 80 G HN 2.085 nan 8.290 nan 0.000 0.738 81 K N -1.351 119.058 120.400 0.015 0.000 5.472 81 K HA 0.057 4.377 4.320 0.000 0.000 0.892 81 K C -1.815 174.795 176.600 0.017 0.000 1.918 81 K CA 0.767 57.063 56.287 0.015 0.000 1.518 81 K CB -2.561 29.946 32.500 0.011 0.000 2.620 81 K HN 0.650 nan 8.250 nan 0.000 0.228 82 P HA 0.444 nan 4.420 nan 0.000 0.280 82 P C 0.476 177.788 177.300 0.019 0.000 1.278 82 P CA 0.404 63.518 63.100 0.023 0.000 0.787 82 P CB 0.578 32.293 31.700 0.025 0.000 1.163 83 T N -2.499 112.066 114.554 0.019 0.000 2.863 83 T HA 0.610 4.960 4.350 0.000 0.000 0.285 83 T C -0.224 174.485 174.700 0.015 0.000 1.009 83 T CA -0.958 61.150 62.100 0.014 0.000 0.989 83 T CB 1.466 70.339 68.868 0.009 0.000 1.004 83 T HN 0.141 nan 8.240 nan 0.000 0.455 84 R N 1.064 121.572 120.500 0.013 0.000 2.843 84 R HA 0.835 5.175 4.340 0.000 0.000 0.232 84 R C -0.990 175.318 176.300 0.012 0.000 1.305 84 R CA -1.029 55.079 56.100 0.013 0.000 1.096 84 R CB 1.815 32.123 30.300 0.013 0.000 1.455 84 R HN 0.523 nan 8.270 nan 0.000 0.520 85 V N 1.009 120.930 119.914 0.012 0.000 2.656 85 V HA 0.464 4.584 4.120 0.000 0.000 0.307 85 V C -0.246 175.857 176.094 0.015 0.000 1.051 85 V CA -0.773 61.535 62.300 0.012 0.000 0.893 85 V CB 2.024 33.853 31.823 0.010 0.000 0.999 85 V HN 0.602 nan 8.190 nan 0.000 0.426 86 R N 2.079 122.591 120.500 0.021 0.000 2.902 86 R HA 0.468 4.808 4.340 0.000 0.000 0.258 86 R C 1.115 177.436 176.300 0.035 0.000 1.071 86 R CA -0.661 55.457 56.100 0.030 0.000 1.024 86 R CB 1.942 32.266 30.300 0.041 0.000 1.184 86 R HN 0.853 nan 8.270 nan 0.000 0.492 87 K N 1.288 121.714 120.400 0.044 0.000 1.968 87 K HA -0.127 4.193 4.320 0.000 0.000 0.222 87 K C 0.196 176.856 176.600 0.100 0.000 1.043 87 K CA 1.185 57.494 56.287 0.036 0.000 0.991 87 K CB -0.112 32.385 32.500 -0.004 0.000 0.744 87 K HN 0.489 nan 8.250 nan 0.000 0.445 88 K N -2.493 118.053 120.400 0.242 0.000 3.612 88 K HA -0.154 4.166 4.320 0.000 0.000 0.260 88 K C -0.303 176.595 176.600 0.497 0.000 1.072 88 K CA 1.120 57.582 56.287 0.292 0.000 1.056 88 K CB -1.602 30.979 32.500 0.135 0.000 1.294 88 K HN 0.496 nan 8.250 nan 0.000 0.532 89 F N -2.156 117.793 119.950 -0.001 0.000 2.988 89 F HA -0.265 4.262 4.527 0.000 0.000 0.287 89 F C 0.676 176.475 175.800 -0.001 0.000 0.781 89 F CA 1.422 59.422 58.000 -0.001 0.000 1.221 89 F CB -1.985 37.015 39.000 -0.001 0.000 1.392 89 F HN 0.187 nan 8.300 nan 0.000 0.425 90 L N -5.366 115.942 121.223 0.142 0.000 1.403 90 L HA 0.244 4.584 4.340 0.000 0.000 0.042 90 L C 1.084 177.987 176.870 0.054 0.000 1.726 90 L CA -0.288 54.601 54.840 0.082 0.000 0.983 90 L CB -0.839 41.270 42.059 0.084 0.000 1.771 90 L HN -0.308 nan 8.230 nan 0.000 0.391 91 E N 1.788 122.020 120.200 0.053 0.000 4.503 91 E HA 0.128 4.478 4.350 0.000 0.000 0.581 91 E C -0.031 176.589 176.600 0.034 0.000 1.030 91 E CA 1.190 57.611 56.400 0.035 0.000 3.954 91 E CB -0.387 29.331 29.700 0.030 0.000 1.941 91 E HN 0.628 nan 8.360 nan 0.000 0.309 92 N N -0.796 117.921 118.700 0.029 0.000 4.868 92 N HA 0.081 4.821 4.740 0.000 0.000 0.158 92 N C -0.722 174.798 175.510 0.016 0.000 1.236 92 N CA 0.627 53.692 53.050 0.025 0.000 0.953 92 N CB -0.214 38.283 38.487 0.017 0.000 1.653 92 N HN 0.360 nan 8.380 nan 0.000 0.933 93 G N 1.429 110.240 108.800 0.018 0.000 2.641 93 G HA2 0.632 4.592 3.960 0.000 0.000 0.239 93 G HA3 0.632 4.592 3.960 0.000 0.000 0.239 93 G C -0.917 173.988 174.900 0.008 0.000 1.402 93 G CA -0.676 44.429 45.100 0.010 0.000 1.046 93 G HN 0.558 nan 8.290 nan 0.000 0.565 94 K N -0.688 119.715 120.400 0.004 0.000 2.621 94 K HA 0.680 5.000 4.320 0.000 0.000 0.233 94 K C 0.042 176.645 176.600 0.006 0.000 0.972 94 K CA -0.805 55.484 56.287 0.004 0.000 0.988 94 K CB 1.205 33.704 32.500 -0.002 0.000 1.187 94 K HN 0.590 nan 8.250 nan 0.000 0.471 95 K N 1.583 121.989 120.400 0.010 0.000 2.400 95 K HA 0.666 4.986 4.320 0.000 0.000 0.253 95 K C 0.788 177.394 176.600 0.009 0.000 1.076 95 K CA 0.768 57.061 56.287 0.010 0.000 0.887 95 K CB -0.325 32.183 32.500 0.014 0.000 1.168 95 K HN 0.684 nan 8.250 nan 0.000 0.505 96 I N -2.641 117.935 120.570 0.010 0.000 4.192 96 I HA 0.684 4.854 4.170 0.000 0.000 0.170 96 I C 2.052 178.175 176.117 0.011 0.000 0.593 96 I CA 0.546 61.852 61.300 0.010 0.000 2.365 96 I CB -0.346 37.659 38.000 0.008 0.000 1.194 96 I HN 1.018 nan 8.210 nan 0.000 0.418 97 R N -0.341 120.165 120.500 0.010 0.000 2.246 97 R HA 0.761 5.101 4.340 0.000 0.000 0.199 97 R C 1.272 177.578 176.300 0.009 0.000 0.984 97 R CA 2.457 58.563 56.100 0.010 0.000 1.015 97 R CB -0.956 29.349 30.300 0.010 0.000 0.930 97 R HN 2.638 nan 8.270 nan 0.000 0.475 98 V N -2.273 117.646 119.914 0.009 0.000 4.738 98 V HA 0.108 4.228 4.120 0.000 0.000 0.138 98 V C 1.784 177.883 176.094 0.008 0.000 1.312 98 V CA 0.168 62.473 62.300 0.008 0.000 1.018 98 V CB -0.769 31.058 31.823 0.007 0.000 1.139 98 V HN 0.495 nan 8.190 nan 0.000 0.640 99 C N 1.521 120.825 119.300 0.007 0.000 2.846 99 C HA 0.374 4.834 4.460 0.000 0.000 0.314 99 C C 0.942 175.935 174.990 0.006 0.000 1.254 99 C CA 0.475 59.496 59.018 0.005 0.000 1.367 99 C CB -1.084 26.659 27.740 0.004 0.000 1.923 99 C HN 2.569 nan 8.230 nan 0.000 0.547 100 A N 0.582 123.404 122.820 0.004 0.000 2.483 100 A HA 0.678 4.998 4.320 0.000 0.000 0.298 100 A C -0.562 177.023 177.584 0.002 0.000 1.052 100 A CA 0.117 52.157 52.037 0.005 0.000 0.978 100 A CB 0.492 19.495 19.000 0.006 0.000 1.506 100 A HN 1.148 nan 8.150 nan 0.000 0.388 101 K N -0.231 120.170 120.400 0.001 0.000 8.661 101 K HA 0.431 4.751 4.320 0.000 0.000 1.014 101 K C -0.889 175.707 176.600 -0.006 0.000 1.020 101 K CA -0.098 56.187 56.287 -0.003 0.000 0.849 101 K CB -0.532 31.966 32.500 -0.004 0.000 1.430 101 K HN 2.565 nan 8.250 nan 0.000 0.636 102 C N 0.000 119.293 119.300 -0.011 0.000 2.653 102 C HA 0.000 4.460 4.460 0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568