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 1zpv_1_A DATA FIRST_RESID -2 DATA SEQUENCE NAXXKAIITV VGKDKSGIVA GVSGKIAELG LNIDDISQTV LDEYFTXXAV DATA SEQUENCE VSSDEKQDFT YLRNEFEAFG QTLNVKINIQ SAAIFE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -2 N C 0.000 175.536 175.510 0.043 0.000 1.280 -2 N CA 0.000 53.073 53.050 0.038 0.000 0.885 -2 N CB 0.000 38.515 38.487 0.047 0.000 1.341 3 A N 2.663 125.608 122.820 0.208 0.000 2.612 3 A HA 0.741 5.060 4.320 -0.002 0.000 0.293 3 A C -1.882 175.775 177.584 0.123 0.000 1.075 3 A CA -0.750 51.429 52.037 0.237 0.000 0.680 3 A CB 0.953 20.201 19.000 0.413 0.000 1.279 3 A HN 0.406 nan 8.150 nan 0.000 0.411 4 I N 1.019 121.652 120.570 0.105 0.000 2.433 4 I HA 0.508 4.677 4.170 -0.002 0.000 0.292 4 I C -0.456 175.654 176.117 -0.011 0.000 1.001 4 I CA -0.044 61.278 61.300 0.037 0.000 1.119 4 I CB 1.662 39.691 38.000 0.048 0.000 1.289 4 I HN 0.498 nan 8.210 nan 0.000 0.438 5 I N 5.046 125.567 120.570 -0.081 0.000 2.404 5 I HA 0.459 4.628 4.170 -0.002 0.000 0.293 5 I C -0.438 175.606 176.117 -0.123 0.000 0.992 5 I CA -0.307 60.891 61.300 -0.169 0.000 1.149 5 I CB 1.884 39.686 38.000 -0.331 0.000 1.315 5 I HN 0.510 nan 8.210 nan 0.000 0.446 6 T N 5.401 119.892 114.554 -0.106 0.000 2.824 6 T HA 0.562 4.911 4.350 -0.002 0.000 0.282 6 T C -0.504 174.156 174.700 -0.066 0.000 0.993 6 T CA -0.517 61.536 62.100 -0.077 0.000 0.967 6 T CB 2.057 70.893 68.868 -0.053 0.000 0.960 6 T HN 0.177 nan 8.240 nan 0.000 0.441 7 V N 3.507 123.385 119.914 -0.061 0.000 2.531 7 V HA 0.651 4.770 4.120 -0.002 0.000 0.301 7 V C -0.636 175.439 176.094 -0.031 0.000 1.034 7 V CA -0.735 61.552 62.300 -0.021 0.000 0.865 7 V CB 1.908 33.742 31.823 0.017 0.000 0.995 7 V HN 0.746 nan 8.190 nan 0.000 0.424 8 V N 3.380 123.295 119.914 0.002 0.000 2.638 8 V HA 1.006 5.125 4.120 -0.002 0.000 0.306 8 V C 0.383 176.518 176.094 0.069 0.000 1.052 8 V CA 0.028 62.331 62.300 0.006 0.000 0.885 8 V CB 1.545 33.340 31.823 -0.046 0.000 0.999 8 V HN 1.076 nan 8.190 nan 0.000 0.424 9 G N 2.907 111.797 108.800 0.150 0.000 2.682 9 G HA2 0.504 4.463 3.960 -0.002 0.000 0.303 9 G HA3 0.504 4.463 3.960 -0.002 0.000 0.303 9 G C -0.334 174.751 174.900 0.309 0.000 1.341 9 G CA -0.447 44.771 45.100 0.197 0.000 0.784 9 G HN 0.483 nan 8.290 nan 0.000 0.497 10 K N -1.065 119.474 120.400 0.233 0.000 2.244 10 K HA 0.133 4.452 4.320 -0.002 0.000 0.200 10 K C -0.268 176.382 176.600 0.082 0.000 1.052 10 K CA 0.117 56.495 56.287 0.153 0.000 0.980 10 K CB 0.435 32.979 32.500 0.073 0.000 0.838 10 K HN 0.369 nan 8.250 nan 0.000 0.481 11 D N 1.265 121.708 120.400 0.072 0.000 2.217 11 D HA 0.023 4.662 4.640 -0.002 0.000 0.243 11 D C 0.596 176.870 176.300 -0.042 0.000 1.054 11 D CA -0.052 53.949 54.000 0.001 0.000 0.838 11 D CB 1.424 42.208 40.800 -0.027 0.000 1.162 11 D HN -0.028 nan 8.370 nan 0.000 0.472 12 K N 1.669 121.924 120.400 -0.241 0.000 2.366 12 K HA -0.026 4.292 4.320 -0.002 0.000 0.198 12 K C 0.702 176.968 176.600 -0.557 0.000 1.044 12 K CA -0.081 55.695 56.287 -0.852 0.000 0.973 12 K CB -0.174 31.468 32.500 -1.431 0.000 0.767 12 K HN 0.138 nan 8.250 nan 0.000 0.475 13 S N 0.866 116.399 115.700 -0.279 0.000 2.546 13 S HA 0.271 4.740 4.470 -0.002 0.000 0.290 13 S C 1.049 175.576 174.600 -0.122 0.000 1.262 13 S CA 0.914 59.005 58.200 -0.181 0.000 1.083 13 S CB -0.506 62.627 63.200 -0.111 0.000 0.859 13 S HN 0.680 nan 8.310 nan 0.000 0.495 14 G N 5.080 113.821 108.800 -0.099 0.000 2.175 14 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.265 14 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.265 14 G C 0.761 175.668 174.900 0.012 0.000 0.979 14 G CA 0.452 45.533 45.100 -0.032 0.000 0.663 14 G HN 0.662 nan 8.290 nan 0.000 0.533 15 I N 0.309 120.875 120.570 -0.006 0.000 2.233 15 I HA -0.080 4.088 4.170 -0.002 0.000 0.243 15 I C 2.915 179.145 176.117 0.188 0.000 1.093 15 I CA 1.363 62.732 61.300 0.116 0.000 1.380 15 I CB -1.466 36.654 38.000 0.200 0.000 1.067 15 I HN 0.171 nan 8.210 nan 0.000 0.413 16 V N 1.577 121.593 119.914 0.170 0.000 2.287 16 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 16 V C 2.867 179.040 176.094 0.132 0.000 1.053 16 V CA 1.918 64.325 62.300 0.179 0.000 1.027 16 V CB -1.153 30.770 31.823 0.165 0.000 0.646 16 V HN 0.454 nan 8.190 nan 0.000 0.447 17 A N 0.374 123.255 122.820 0.101 0.000 1.877 17 A HA -0.100 4.219 4.320 -0.002 0.000 0.216 17 A C 2.422 180.089 177.584 0.137 0.000 1.186 17 A CA 2.042 54.135 52.037 0.093 0.000 0.620 17 A CB -1.280 17.759 19.000 0.066 0.000 0.822 17 A HN 0.529 nan 8.150 nan 0.000 0.443 18 G N -0.633 108.286 108.800 0.198 0.000 2.433 18 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.216 18 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.216 18 G C 1.524 176.666 174.900 0.403 0.000 1.186 18 G CA 1.366 46.691 45.100 0.376 0.000 0.779 18 G HN 0.329 nan 8.290 nan 0.000 0.543 19 V N 1.862 121.997 119.914 0.368 0.000 2.323 19 V HA -0.177 3.942 4.120 -0.002 0.000 0.244 19 V C 3.287 179.464 176.094 0.138 0.000 1.041 19 V CA 2.306 64.785 62.300 0.299 0.000 1.025 19 V CB -0.523 31.462 31.823 0.271 0.000 0.656 19 V HN 0.616 nan 8.190 nan 0.000 0.451 20 S N 1.205 116.973 115.700 0.113 0.000 2.383 20 S HA -0.144 4.325 4.470 -0.002 0.000 0.229 20 S C 2.089 176.708 174.600 0.032 0.000 1.030 20 S CA 1.613 59.853 58.200 0.067 0.000 1.002 20 S CB -1.043 62.195 63.200 0.063 0.000 0.829 20 S HN 0.550 nan 8.310 nan 0.000 0.467 21 G N 1.853 110.667 108.800 0.023 0.000 2.402 21 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.216 21 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.216 21 G C 1.501 176.336 174.900 -0.107 0.000 1.162 21 G CA 1.016 46.104 45.100 -0.019 0.000 0.777 21 G HN 0.530 nan 8.290 nan 0.000 0.539 22 K N 0.784 121.046 120.400 -0.231 0.000 2.026 22 K HA 0.036 4.355 4.320 -0.002 0.000 0.208 22 K C 2.393 178.882 176.600 -0.186 0.000 1.048 22 K CA 0.976 57.011 56.287 -0.420 0.000 0.929 22 K CB -0.634 31.313 32.500 -0.921 0.000 0.713 22 K HN 0.378 nan 8.250 nan 0.000 0.439 23 I N 0.382 120.961 120.570 0.016 0.000 2.151 23 I HA -0.349 3.820 4.170 -0.002 0.000 0.243 23 I C 2.250 178.376 176.117 0.016 0.000 1.080 23 I CA 1.575 62.940 61.300 0.109 0.000 1.339 23 I CB -0.443 37.629 38.000 0.119 0.000 1.039 23 I HN 0.251 nan 8.210 nan 0.000 0.409 24 A N -0.092 122.723 122.820 -0.009 0.000 1.933 24 A HA -0.257 4.061 4.320 -0.002 0.000 0.218 24 A C 2.338 179.899 177.584 -0.039 0.000 1.175 24 A CA 1.782 53.809 52.037 -0.016 0.000 0.628 24 A CB -0.653 18.341 19.000 -0.011 0.000 0.814 24 A HN 0.515 nan 8.150 nan 0.000 0.444 25 E N -0.008 120.147 120.200 -0.074 0.000 2.085 25 E HA -0.176 4.172 4.350 -0.002 0.000 0.194 25 E C 1.401 177.952 176.600 -0.082 0.000 0.994 25 E CA 1.173 57.520 56.400 -0.088 0.000 0.801 25 E CB -0.188 29.427 29.700 -0.140 0.000 0.743 25 E HN 0.638 nan 8.360 nan 0.000 0.453 26 L N -0.118 121.044 121.223 -0.102 0.000 2.627 26 L HA 0.140 4.479 4.340 -0.002 0.000 0.233 26 L C 1.316 178.165 176.870 -0.034 0.000 1.144 26 L CA 0.356 55.148 54.840 -0.080 0.000 0.892 26 L CB -0.038 41.931 42.059 -0.150 0.000 1.039 26 L HN 0.346 nan 8.230 nan 0.000 0.442 27 G N 0.704 109.488 108.800 -0.026 0.000 2.225 27 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.267 27 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.267 27 G C 0.155 175.055 174.900 -0.001 0.000 1.024 27 G CA 0.057 45.150 45.100 -0.012 0.000 0.784 27 G HN 0.290 nan 8.290 nan 0.000 0.507 28 L N -0.328 120.900 121.223 0.009 0.000 2.357 28 L HA 0.388 4.726 4.340 -0.002 0.000 0.273 28 L C 0.589 177.473 176.870 0.023 0.000 1.080 28 L CA -0.927 53.927 54.840 0.022 0.000 0.803 28 L CB 0.935 43.023 42.059 0.048 0.000 1.174 28 L HN 0.160 nan 8.230 nan 0.000 0.443 29 N N 2.192 120.905 118.700 0.022 0.000 2.514 29 N HA 0.373 5.112 4.740 -0.002 0.000 0.277 29 N C -0.741 174.782 175.510 0.022 0.000 1.126 29 N CA -0.406 52.656 53.050 0.020 0.000 0.978 29 N CB 1.247 39.745 38.487 0.018 0.000 1.106 29 N HN 0.422 nan 8.380 nan 0.000 0.461 30 I N 1.978 122.559 120.570 0.019 0.000 2.291 30 I HA 0.048 4.216 4.170 -0.002 0.000 0.292 30 I C 0.403 176.528 176.117 0.012 0.000 1.064 30 I CA -0.176 61.134 61.300 0.016 0.000 1.269 30 I CB 0.680 38.690 38.000 0.016 0.000 1.418 30 I HN 0.600 nan 8.210 nan 0.000 0.485 31 D N 3.613 124.019 120.400 0.011 0.000 2.213 31 D HA -0.007 4.632 4.640 -0.002 0.000 0.205 31 D C 0.340 176.641 176.300 0.002 0.000 0.961 31 D CA 1.343 55.348 54.000 0.008 0.000 0.853 31 D CB 0.455 41.261 40.800 0.010 0.000 0.967 31 D HN 0.487 nan 8.370 nan 0.000 0.496 32 D N -0.879 119.520 120.400 -0.002 0.000 2.623 32 D HA 0.466 5.105 4.640 -0.002 0.000 0.241 32 D C -1.529 174.765 176.300 -0.010 0.000 1.241 32 D CA -0.598 53.398 54.000 -0.007 0.000 0.788 32 D CB 2.443 43.234 40.800 -0.015 0.000 1.413 32 D HN -0.093 nan 8.370 nan 0.000 0.429 33 I N 0.799 121.364 120.570 -0.009 0.000 2.841 33 I HA 0.635 4.803 4.170 -0.002 0.000 0.298 33 I C -1.607 174.501 176.117 -0.014 0.000 1.304 33 I CA -0.116 61.177 61.300 -0.010 0.000 1.019 33 I CB 1.802 39.805 38.000 0.006 0.000 1.282 33 I HN 0.475 nan 8.210 nan 0.000 0.432 34 S N 5.539 121.221 115.700 -0.028 0.000 2.537 34 S HA 0.666 5.135 4.470 -0.002 0.000 0.270 34 S C -1.534 173.023 174.600 -0.072 0.000 1.142 34 S CA -0.771 57.407 58.200 -0.038 0.000 0.870 34 S CB 1.861 65.031 63.200 -0.049 0.000 1.112 34 S HN 0.783 nan 8.310 nan 0.000 0.466 35 Q N 0.559 120.315 119.800 -0.073 0.000 2.315 35 Q HA 0.734 5.073 4.340 -0.002 0.000 0.273 35 Q C -1.786 174.121 176.000 -0.155 0.000 1.053 35 Q CA -0.762 54.930 55.803 -0.186 0.000 0.817 35 Q CB 2.273 30.992 28.738 -0.032 0.000 1.326 35 Q HN 0.669 nan 8.270 nan 0.000 0.423 36 T N 1.562 115.941 114.554 -0.291 0.000 2.991 36 T HA 0.308 4.657 4.350 -0.002 0.000 0.303 36 T C -0.566 174.074 174.700 -0.100 0.000 1.015 36 T CA -0.525 61.499 62.100 -0.126 0.000 1.007 36 T CB 1.593 70.403 68.868 -0.096 0.000 1.034 36 T HN 0.482 nan 8.240 nan 0.000 0.446 37 V N 3.984 123.939 119.914 0.070 0.000 2.555 37 V HA 0.399 4.518 4.120 -0.002 0.000 0.286 37 V C -0.312 175.824 176.094 0.071 0.000 1.044 37 V CA -0.299 62.078 62.300 0.128 0.000 1.026 37 V CB 0.976 32.892 31.823 0.154 0.000 0.981 37 V HN 0.678 nan 8.190 nan 0.000 0.480 38 L N 5.312 126.590 121.223 0.093 0.000 2.446 38 L HA 0.503 4.842 4.340 -0.002 0.000 0.268 38 L C -0.176 176.785 176.870 0.152 0.000 0.975 38 L CA 0.386 55.282 54.840 0.094 0.000 0.848 38 L CB 1.044 43.147 42.059 0.074 0.000 1.225 38 L HN 0.880 nan 8.230 nan 0.000 0.410 39 D N 1.707 122.166 120.400 0.099 0.000 3.685 39 D HA -0.279 4.360 4.640 -0.002 0.000 0.152 39 D C 0.366 176.659 176.300 -0.011 0.000 0.966 39 D CA 1.972 56.020 54.000 0.081 0.000 1.085 39 D CB -0.035 40.869 40.800 0.173 0.000 0.521 39 D HN 0.639 nan 8.370 nan 0.000 0.543 40 E N -0.511 119.574 120.200 -0.192 0.000 2.437 40 E HA 0.127 4.476 4.350 -0.002 0.000 0.189 40 E C -0.554 175.656 176.600 -0.650 0.000 1.054 40 E CA 0.266 56.394 56.400 -0.454 0.000 0.874 40 E CB 0.038 29.387 29.700 -0.584 0.000 1.011 40 E HN 0.370 nan 8.360 nan 0.000 0.474 41 Y N -0.510 119.823 120.300 0.054 0.000 2.468 41 Y HA 0.385 4.934 4.550 -0.002 0.000 0.342 41 Y C -0.225 175.749 175.900 0.123 0.000 1.021 41 Y CA -1.390 56.754 58.100 0.074 0.000 1.079 41 Y CB 1.035 39.517 38.460 0.037 0.000 1.226 41 Y HN -0.168 nan 8.280 nan 0.000 0.460 42 F N 3.052 123.081 119.950 0.131 0.000 2.420 42 F HA 0.672 5.197 4.527 -0.002 0.000 0.342 42 F C 0.026 175.877 175.800 0.084 0.000 1.113 42 F CA -0.470 57.577 58.000 0.079 0.000 1.059 42 F CB 0.896 39.925 39.000 0.048 0.000 1.128 42 F HN 0.605 nan 8.300 nan 0.000 0.475 47 V N 2.507 122.407 119.914 -0.024 0.000 2.394 47 V HA 0.645 4.763 4.120 -0.002 0.000 0.282 47 V C 0.353 176.450 176.094 0.005 0.000 1.031 47 V CA -0.038 62.258 62.300 -0.006 0.000 0.881 47 V CB 1.238 33.057 31.823 -0.006 0.000 0.982 47 V HN 1.486 nan 8.190 nan 0.000 0.451 48 V N 2.454 122.380 119.914 0.021 0.000 3.074 48 V HA 1.070 5.189 4.120 -0.002 0.000 0.314 48 V C -0.325 175.799 176.094 0.051 0.000 1.117 48 V CA -0.500 61.818 62.300 0.030 0.000 1.014 48 V CB 2.113 33.952 31.823 0.027 0.000 1.057 48 V HN 0.970 nan 8.190 nan 0.000 0.438 49 S N 0.681 116.407 115.700 0.044 0.000 2.588 49 S HA 0.858 5.327 4.470 -0.002 0.000 0.269 49 S C -0.707 173.914 174.600 0.034 0.000 1.157 49 S CA -0.131 58.099 58.200 0.050 0.000 0.824 49 S CB 1.509 64.737 63.200 0.047 0.000 1.126 49 S HN 2.018 nan 8.310 nan 0.000 0.464 50 S N -0.670 115.050 115.700 0.034 0.000 2.556 50 S HA 0.528 4.997 4.470 -0.002 0.000 0.271 50 S C -1.007 173.609 174.600 0.027 0.000 1.135 50 S CA -0.534 57.679 58.200 0.022 0.000 0.858 50 S CB 1.656 64.861 63.200 0.007 0.000 1.114 50 S HN 0.654 nan 8.310 nan 0.000 0.468 51 D N 1.838 122.250 120.400 0.020 0.000 2.349 51 D HA 0.239 4.878 4.640 -0.002 0.000 0.224 51 D C -0.002 176.309 176.300 0.019 0.000 1.029 51 D CA 0.778 54.790 54.000 0.020 0.000 0.879 51 D CB 0.296 41.105 40.800 0.015 0.000 0.906 51 D HN 0.543 nan 8.370 nan 0.000 0.528 52 E N -0.024 120.186 120.200 0.017 0.000 2.312 52 E HA 0.304 4.652 4.350 -0.002 0.000 0.267 52 E C -0.337 176.276 176.600 0.021 0.000 0.894 52 E CA -0.885 55.524 56.400 0.016 0.000 0.773 52 E CB 2.045 31.749 29.700 0.006 0.000 1.241 52 E HN -0.124 nan 8.360 nan 0.000 0.432 53 K N 1.926 122.343 120.400 0.028 0.000 2.414 53 K HA 0.091 4.410 4.320 -0.002 0.000 0.272 53 K C 0.036 176.648 176.600 0.020 0.000 0.993 53 K CA 0.018 56.332 56.287 0.045 0.000 0.964 53 K CB 0.472 33.003 32.500 0.052 0.000 0.925 53 K HN 0.280 nan 8.250 nan 0.000 0.487 54 Q N 1.047 120.854 119.800 0.011 0.000 2.495 54 Q HA 0.199 4.538 4.340 -0.002 0.000 0.283 54 Q C -1.122 174.868 176.000 -0.016 0.000 1.097 54 Q CA -0.737 55.032 55.803 -0.057 0.000 0.836 54 Q CB 1.598 30.212 28.738 -0.206 0.000 1.426 54 Q HN 0.509 nan 8.270 nan 0.000 0.459 55 D N 0.204 120.595 120.400 -0.015 0.000 2.454 55 D HA 0.232 4.870 4.640 -0.002 0.000 0.225 55 D C 0.000 176.344 176.300 0.073 0.000 1.081 55 D CA -0.341 53.707 54.000 0.079 0.000 0.864 55 D CB 0.024 40.882 40.800 0.097 0.000 1.040 55 D HN 0.287 nan 8.370 nan 0.000 0.517 56 F N 1.372 121.378 119.950 0.094 0.000 2.216 56 F HA -0.144 4.382 4.527 -0.001 0.000 0.300 56 F C 2.423 178.273 175.800 0.084 0.000 1.085 56 F CA 1.019 59.071 58.000 0.086 0.000 1.326 56 F CB -0.199 38.837 39.000 0.060 0.000 1.027 56 F HN 0.338 nan 8.300 nan 0.000 0.497 57 T N -0.800 113.902 114.554 0.247 0.000 2.665 57 T HA -0.313 4.036 4.350 -0.002 0.000 0.268 57 T C 1.635 176.432 174.700 0.161 0.000 1.035 57 T CA 1.894 64.099 62.100 0.175 0.000 1.151 57 T CB -0.767 68.186 68.868 0.142 0.000 0.862 57 T HN 0.352 nan 8.240 nan 0.000 0.438 58 Y N 1.973 122.294 120.300 0.036 0.000 2.133 58 Y HA -0.020 4.530 4.550 -0.001 0.000 0.287 58 Y C 2.066 177.954 175.900 -0.019 0.000 1.134 58 Y CA 0.890 58.987 58.100 -0.005 0.000 1.133 58 Y CB -0.753 37.686 38.460 -0.036 0.000 0.987 58 Y HN 0.112 nan 8.280 nan 0.000 0.502 59 L N 0.156 121.246 121.223 -0.222 0.000 2.012 59 L HA -0.277 4.062 4.340 -0.002 0.000 0.210 59 L C 2.746 179.592 176.870 -0.039 0.000 1.073 59 L CA 2.071 56.751 54.840 -0.267 0.000 0.748 59 L CB -0.682 41.297 42.059 -0.133 0.000 0.891 59 L HN 0.187 nan 8.230 nan 0.000 0.431 60 R N 0.399 120.953 120.500 0.090 0.000 2.083 60 R HA -0.193 4.146 4.340 -0.002 0.000 0.237 60 R C 2.103 178.448 176.300 0.076 0.000 1.137 60 R CA 2.039 58.229 56.100 0.150 0.000 0.951 60 R CB -0.160 30.235 30.300 0.158 0.000 0.851 60 R HN 0.293 nan 8.270 nan 0.000 0.434 61 N N 0.233 118.932 118.700 -0.001 0.000 2.188 61 N HA -0.157 4.582 4.740 -0.002 0.000 0.184 61 N C 1.491 176.951 175.510 -0.082 0.000 1.018 61 N CA 1.390 54.430 53.050 -0.017 0.000 0.858 61 N CB -0.133 38.356 38.487 0.003 0.000 0.989 61 N HN 0.312 nan 8.380 nan 0.000 0.426 62 E N -0.290 119.745 120.200 -0.276 0.000 2.046 62 E HA -0.023 4.326 4.350 -0.002 0.000 0.190 62 E C 1.428 177.896 176.600 -0.220 0.000 0.982 62 E CA 1.031 57.200 56.400 -0.386 0.000 0.800 62 E CB -0.289 28.889 29.700 -0.869 0.000 0.756 62 E HN 0.243 nan 8.360 nan 0.000 0.449 63 F N 1.125 121.030 119.950 -0.075 0.000 2.134 63 F HA -0.077 4.450 4.527 -0.001 0.000 0.299 63 F C 2.426 178.279 175.800 0.089 0.000 1.097 63 F CA 1.358 59.382 58.000 0.039 0.000 1.264 63 F CB -0.439 38.571 39.000 0.016 0.000 1.001 63 F HN 0.110 nan 8.300 nan 0.000 0.479 64 E N 0.631 120.961 120.200 0.218 0.000 2.038 64 E HA -0.223 4.125 4.350 -0.002 0.000 0.195 64 E C 2.373 179.036 176.600 0.106 0.000 1.000 64 E CA 1.418 57.899 56.400 0.136 0.000 0.803 64 E CB -0.486 29.267 29.700 0.089 0.000 0.750 64 E HN 0.282 nan 8.360 nan 0.000 0.448 65 A N 0.402 123.272 122.820 0.083 0.000 1.902 65 A HA -0.181 4.137 4.320 -0.002 0.000 0.217 65 A C 2.192 179.829 177.584 0.088 0.000 1.181 65 A CA 1.444 53.520 52.037 0.064 0.000 0.623 65 A CB -0.971 18.055 19.000 0.043 0.000 0.818 65 A HN 0.384 nan 8.150 nan 0.000 0.443 66 F N 1.257 121.206 119.950 -0.001 0.000 2.095 66 F HA -0.065 4.460 4.527 -0.002 0.000 0.298 66 F C 2.341 178.176 175.800 0.057 0.000 1.104 66 F CA 1.529 59.539 58.000 0.018 0.000 1.232 66 F CB -0.813 38.190 39.000 0.005 0.000 0.987 66 F HN 0.208 nan 8.300 nan 0.000 0.475 67 G N -0.387 108.447 108.800 0.056 0.000 2.476 67 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.218 67 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.218 67 G C 1.513 176.354 174.900 -0.097 0.000 1.164 67 G CA 0.969 46.057 45.100 -0.020 0.000 0.768 67 G HN 0.484 nan 8.290 nan 0.000 0.560 68 Q N -0.082 119.688 119.800 -0.051 0.000 2.152 68 Q HA -0.166 4.173 4.340 -0.002 0.000 0.206 68 Q C 2.915 178.856 176.000 -0.098 0.000 0.985 68 Q CA 1.918 57.691 55.803 -0.051 0.000 0.863 68 Q CB -0.513 28.214 28.738 -0.018 0.000 0.904 68 Q HN 0.697 nan 8.270 nan 0.000 0.422 69 T N -1.428 113.026 114.554 -0.166 0.000 2.929 69 T HA -0.079 4.270 4.350 -0.002 0.000 0.271 69 T C 1.512 176.086 174.700 -0.209 0.000 1.085 69 T CA 0.829 62.818 62.100 -0.186 0.000 1.125 69 T CB -0.056 68.675 68.868 -0.228 0.000 0.874 69 T HN 0.198 nan 8.240 nan 0.000 0.494 70 L N 0.316 121.383 121.223 -0.260 0.000 2.728 70 L HA 0.359 4.698 4.340 -0.002 0.000 0.238 70 L C 0.150 176.967 176.870 -0.088 0.000 1.143 70 L CA -0.325 54.401 54.840 -0.190 0.000 0.937 70 L CB -0.285 41.623 42.059 -0.252 0.000 1.225 70 L HN 0.177 nan 8.230 nan 0.000 0.507 71 N N 0.819 119.478 118.700 -0.068 0.000 2.754 71 N HA -0.130 4.609 4.740 -0.002 0.000 0.248 71 N C -0.461 175.054 175.510 0.009 0.000 1.093 71 N CA 1.064 54.101 53.050 -0.021 0.000 0.699 71 N CB -1.432 37.050 38.487 -0.009 0.000 1.016 71 N HN 0.341 nan 8.380 nan 0.000 0.552 72 V N -3.605 116.310 119.914 0.003 0.000 3.078 72 V HA 0.765 4.884 4.120 -0.002 0.000 0.311 72 V C 0.029 176.143 176.094 0.034 0.000 1.138 72 V CA -1.130 61.194 62.300 0.039 0.000 1.007 72 V CB 2.738 34.601 31.823 0.066 0.000 1.045 72 V HN 0.072 nan 8.190 nan 0.000 0.432 73 K N 2.414 122.836 120.400 0.038 0.000 2.240 73 K HA 0.738 5.057 4.320 -0.002 0.000 0.271 73 K C -1.094 175.529 176.600 0.038 0.000 1.018 73 K CA -0.446 55.860 56.287 0.031 0.000 0.874 73 K CB 0.863 33.370 32.500 0.011 0.000 1.098 73 K HN 0.797 nan 8.250 nan 0.000 0.458 74 I N 3.588 124.194 120.570 0.060 0.000 2.406 74 I HA 0.345 4.514 4.170 -0.002 0.000 0.290 74 I C -0.517 175.626 176.117 0.043 0.000 0.999 74 I CA -1.108 60.225 61.300 0.055 0.000 1.124 74 I CB 1.945 40.022 38.000 0.129 0.000 1.289 74 I HN 0.609 nan 8.210 nan 0.000 0.441 75 N N 6.358 125.054 118.700 -0.006 0.000 2.319 75 N HA 0.681 5.420 4.740 -0.002 0.000 0.305 75 N C -1.512 173.976 175.510 -0.037 0.000 1.103 75 N CA -0.562 52.490 53.050 0.003 0.000 0.815 75 N CB 2.247 40.734 38.487 0.000 0.000 1.288 75 N HN 0.659 nan 8.380 nan 0.000 0.493 76 I N 1.316 121.899 120.570 0.023 0.000 2.582 76 I HA 0.424 4.593 4.170 -0.002 0.000 0.292 76 I C -1.623 174.561 176.117 0.111 0.000 1.066 76 I CA -0.627 60.700 61.300 0.044 0.000 1.053 76 I CB 1.726 39.774 38.000 0.080 0.000 1.241 76 I HN 0.568 nan 8.210 nan 0.000 0.421 77 Q N 5.192 125.053 119.800 0.101 0.000 2.321 77 Q HA 0.396 4.735 4.340 -0.002 0.000 0.270 77 Q C -1.032 174.976 176.000 0.013 0.000 1.032 77 Q CA -0.317 55.505 55.803 0.033 0.000 0.784 77 Q CB 2.011 30.780 28.738 0.051 0.000 1.264 77 Q HN 0.670 nan 8.270 nan 0.000 0.448 78 S N 2.666 118.186 115.700 -0.300 0.000 2.560 78 S HA 0.370 4.839 4.470 -0.002 0.000 0.284 78 S C 0.825 175.348 174.600 -0.129 0.000 1.327 78 S CA 0.439 58.373 58.200 -0.445 0.000 1.055 78 S CB 0.553 63.143 63.200 -1.017 0.000 0.868 78 S HN 0.796 nan 8.310 nan 0.000 0.506 79 A N 4.565 127.407 122.820 0.037 0.000 2.168 79 A HA 0.250 4.569 4.320 -0.002 0.000 0.215 79 A C 2.230 179.862 177.584 0.080 0.000 1.152 79 A CA 1.205 53.341 52.037 0.166 0.000 0.716 79 A CB -1.002 18.103 19.000 0.174 0.000 0.794 79 A HN 1.188 nan 8.150 nan 0.000 0.465 80 A N 0.052 122.843 122.820 -0.048 0.000 2.084 80 A HA -0.128 4.191 4.320 -0.002 0.000 0.221 80 A C 1.805 179.292 177.584 -0.161 0.000 1.161 80 A CA 1.607 53.594 52.037 -0.084 0.000 0.653 80 A CB -0.557 18.375 19.000 -0.115 0.000 0.802 80 A HN 0.433 nan 8.150 nan 0.000 0.457 81 I N -1.657 118.726 120.570 -0.313 0.000 2.361 81 I HA -0.209 3.960 4.170 -0.002 0.000 0.251 81 I C 1.691 177.456 176.117 -0.586 0.000 1.133 81 I CA 1.379 62.355 61.300 -0.539 0.000 1.413 81 I CB -0.376 37.152 38.000 -0.787 0.000 1.073 81 I HN 0.393 nan 8.210 nan 0.000 0.424 82 F N -0.373 119.553 119.950 -0.040 0.000 2.656 82 F HA 0.250 4.776 4.527 -0.002 0.000 0.291 82 F C 1.092 176.879 175.800 -0.021 0.000 1.122 82 F CA -0.034 57.949 58.000 -0.028 0.000 1.427 82 F CB -0.146 38.840 39.000 -0.024 0.000 1.125 82 F HN -0.001 nan 8.300 nan 0.000 0.583 83 E N 0.000 120.262 120.200 0.103 0.000 2.725 83 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 83 E CA 0.000 56.439 56.400 0.064 0.000 0.976 83 E CB 0.000 29.746 29.700 0.077 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440