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 3bpd_1_K DATA FIRST_RESID 1 DATA SEQUENCE LKGLRRLVLD VLKPHEPKTI VFALKLSELE NVDGVNIHLS EIDQATENIK DATA SEQUENCE ITILGNNLDY EQIKGVIEDX GGVIHSVDEV VAGKIIVESV E 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.874 176.870 0.007 0.000 1.165 1 L CA 0.000 54.844 54.840 0.007 0.000 0.813 1 L CB 0.000 42.063 42.059 0.006 0.000 0.961 2 K N 1.163 121.568 120.400 0.008 0.000 2.507 2 K HA 0.908 5.228 4.320 -0.000 0.000 0.284 2 K C 0.304 176.911 176.600 0.011 0.000 1.038 2 K CA -0.340 55.952 56.287 0.008 0.000 0.903 2 K CB 1.850 34.355 32.500 0.007 0.000 1.531 2 K HN 0.536 nan 8.250 nan 0.000 0.430 3 G N 0.499 109.305 108.800 0.010 0.000 2.574 3 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.282 3 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.282 3 G C -0.502 174.406 174.900 0.014 0.000 1.257 3 G CA 0.122 45.229 45.100 0.012 0.000 0.956 3 G HN 0.556 nan 8.290 nan 0.000 0.560 4 L N 1.609 122.845 121.223 0.022 0.000 2.433 4 L HA 0.265 4.605 4.340 -0.000 0.000 0.275 4 L C 1.861 178.749 176.870 0.029 0.000 1.128 4 L CA -0.292 54.565 54.840 0.027 0.000 0.875 4 L CB 0.576 42.662 42.059 0.045 0.000 1.171 4 L HN 0.544 nan 8.230 nan 0.000 0.463 5 R N 2.418 122.932 120.500 0.023 0.000 2.191 5 R HA 0.248 4.588 4.340 -0.000 0.000 0.196 5 R C 0.521 176.836 176.300 0.026 0.000 0.991 5 R CA 0.225 56.339 56.100 0.022 0.000 1.075 5 R CB 0.529 30.838 30.300 0.015 0.000 1.040 5 R HN 0.536 nan 8.270 nan 0.000 0.526 6 R N 0.428 120.944 120.500 0.026 0.000 2.604 6 R HA 0.490 4.830 4.340 -0.000 0.000 0.281 6 R C -1.581 174.741 176.300 0.037 0.000 1.020 6 R CA -0.409 55.708 56.100 0.030 0.000 0.899 6 R CB 1.469 31.781 30.300 0.020 0.000 1.205 6 R HN -0.082 nan 8.270 nan 0.000 0.450 7 L N 3.557 124.810 121.223 0.051 0.000 2.381 7 L HA 0.605 4.944 4.340 -0.000 0.000 0.268 7 L C -0.913 175.993 176.870 0.060 0.000 0.997 7 L CA -1.186 53.693 54.840 0.066 0.000 0.818 7 L CB 2.465 44.592 42.059 0.114 0.000 1.310 7 L HN 0.301 nan 8.230 nan 0.000 0.416 8 V N 4.486 124.434 119.914 0.056 0.000 2.325 8 V HA 0.401 4.521 4.120 -0.000 0.000 0.280 8 V C -0.142 175.991 176.094 0.065 0.000 1.016 8 V CA -0.309 62.021 62.300 0.049 0.000 0.818 8 V CB 1.545 33.386 31.823 0.029 0.000 1.019 8 V HN 0.476 nan 8.190 nan 0.000 0.434 9 L N 3.628 124.897 121.223 0.075 0.000 2.309 9 L HA 0.589 4.929 4.340 -0.000 0.000 0.282 9 L C -0.153 176.753 176.870 0.061 0.000 1.036 9 L CA -0.583 54.309 54.840 0.087 0.000 0.806 9 L CB 1.549 43.668 42.059 0.100 0.000 1.220 9 L HN 0.475 nan 8.230 nan 0.000 0.429 10 D N 3.122 123.563 120.400 0.068 0.000 2.428 10 D HA 0.360 5.000 4.640 -0.000 0.000 0.221 10 D C -0.937 175.370 176.300 0.012 0.000 1.123 10 D CA -0.145 53.888 54.000 0.055 0.000 0.869 10 D CB 1.150 42.006 40.800 0.093 0.000 1.032 10 D HN 0.099 nan 8.370 nan 0.000 0.506 11 V N 4.417 124.299 119.914 -0.053 0.000 2.555 11 V HA 0.406 4.526 4.120 -0.000 0.000 0.302 11 V C -0.239 175.713 176.094 -0.237 0.000 1.038 11 V CA -1.025 61.191 62.300 -0.140 0.000 0.887 11 V CB 1.676 33.446 31.823 -0.089 0.000 0.991 11 V HN 0.489 nan 8.190 nan 0.000 0.434 12 L N 6.005 126.999 121.223 -0.382 0.000 2.317 12 L HA 0.762 5.102 4.340 -0.000 0.000 0.281 12 L C -0.316 176.440 176.870 -0.191 0.000 1.024 12 L CA 0.148 54.788 54.840 -0.333 0.000 0.810 12 L CB 1.128 42.868 42.059 -0.532 0.000 1.240 12 L HN 0.847 nan 8.230 nan 0.000 0.427 13 K N 3.793 124.112 120.400 -0.134 0.000 2.556 13 K HA 0.736 5.056 4.320 -0.000 0.000 0.274 13 K C -3.080 173.508 176.600 -0.021 0.000 0.966 13 K CA -1.876 54.370 56.287 -0.067 0.000 0.865 13 K CB 1.593 33.993 32.500 -0.166 0.000 1.444 13 K HN 0.209 nan 8.250 nan 0.000 0.433 14 P HA 0.125 nan 4.420 nan 0.000 0.274 14 P C -0.049 177.309 177.300 0.098 0.000 1.256 14 P CA -0.392 62.711 63.100 0.005 0.000 0.795 14 P CB 0.275 31.982 31.700 0.012 0.000 1.038 15 H N -1.150 117.919 119.070 -0.002 0.000 2.456 15 H HA -0.005 4.551 4.556 -0.000 0.000 0.296 15 H C 0.389 175.729 175.328 0.020 0.000 1.079 15 H CA 1.289 57.334 56.048 -0.007 0.000 1.322 15 H CB -0.131 29.628 29.762 -0.005 0.000 1.388 15 H HN 0.379 nan 8.280 nan 0.000 0.538 16 E N 0.839 121.136 120.200 0.160 0.000 2.199 16 E HA 0.290 4.640 4.350 -0.000 0.000 0.269 16 E C -2.222 174.471 176.600 0.154 0.000 0.899 16 E CA -2.331 54.148 56.400 0.132 0.000 0.772 16 E CB 1.937 31.691 29.700 0.089 0.000 1.155 16 E HN 0.075 nan 8.360 nan 0.000 0.408 17 P HA 0.240 nan 4.420 nan 0.000 0.278 17 P C -0.725 176.720 177.300 0.240 0.000 1.266 17 P CA -0.611 62.588 63.100 0.166 0.000 0.807 17 P CB 0.927 32.687 31.700 0.100 0.000 1.094 18 K N -0.278 120.215 120.400 0.155 0.000 2.397 18 K HA 0.037 4.357 4.320 -0.000 0.000 0.265 18 K C 1.714 178.426 176.600 0.186 0.000 0.982 18 K CA 0.570 56.928 56.287 0.117 0.000 0.931 18 K CB -0.087 32.450 32.500 0.062 0.000 0.943 18 K HN 0.523 nan 8.250 nan 0.000 0.501 19 T N -1.250 113.334 114.554 0.050 0.000 2.881 19 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 19 T C 1.826 176.605 174.700 0.132 0.000 1.068 19 T CA 1.019 63.130 62.100 0.017 0.000 1.131 19 T CB -0.221 68.590 68.868 -0.095 0.000 0.871 19 T HN 0.501 nan 8.240 nan 0.000 0.479 20 I N 0.882 121.508 120.570 0.093 0.000 2.335 20 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 20 I C 2.442 178.620 176.117 0.101 0.000 1.129 20 I CA 0.888 62.234 61.300 0.078 0.000 1.402 20 I CB -0.128 37.900 38.000 0.046 0.000 1.069 20 I HN 0.180 nan 8.210 nan 0.000 0.424 21 V N -0.050 119.947 119.914 0.138 0.000 2.453 21 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 21 V C 2.090 178.232 176.094 0.080 0.000 1.048 21 V CA 1.536 63.886 62.300 0.084 0.000 1.049 21 V CB -0.645 31.211 31.823 0.054 0.000 0.672 21 V HN 0.221 nan 8.190 nan 0.000 0.457 22 F N 1.156 121.100 119.950 -0.009 0.000 2.084 22 F HA -0.095 4.432 4.527 0.000 0.000 0.296 22 F C 2.515 178.309 175.800 -0.009 0.000 1.111 22 F CA 1.534 59.527 58.000 -0.012 0.000 1.224 22 F CB -1.071 37.922 39.000 -0.013 0.000 0.991 22 F HN 0.083 nan 8.300 nan 0.000 0.471 23 A N -0.275 122.665 122.820 0.200 0.000 1.908 23 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 23 A C 2.132 179.754 177.584 0.064 0.000 1.181 23 A CA 1.455 53.556 52.037 0.107 0.000 0.627 23 A CB -1.028 18.019 19.000 0.078 0.000 0.818 23 A HN 0.284 nan 8.150 nan 0.000 0.445 24 L N -0.304 120.951 121.223 0.053 0.000 1.961 24 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 24 L C 2.375 179.247 176.870 0.003 0.000 1.072 24 L CA 2.537 57.391 54.840 0.023 0.000 0.749 24 L CB -0.882 41.187 42.059 0.017 0.000 0.889 24 L HN 0.391 nan 8.230 nan 0.000 0.432 25 K N -0.497 119.892 120.400 -0.019 0.000 2.063 25 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 25 K C 2.084 178.666 176.600 -0.030 0.000 1.048 25 K CA 1.613 57.872 56.287 -0.047 0.000 0.928 25 K CB -0.505 31.930 32.500 -0.109 0.000 0.713 25 K HN 0.302 nan 8.250 nan 0.000 0.442 26 L N 0.381 121.600 121.223 -0.007 0.000 2.027 26 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 26 L C 2.298 179.174 176.870 0.010 0.000 1.074 26 L CA 1.525 56.369 54.840 0.006 0.000 0.745 26 L CB -0.679 41.404 42.059 0.040 0.000 0.898 26 L HN 0.327 nan 8.230 nan 0.000 0.433 27 S N -0.761 114.949 115.700 0.017 0.000 2.493 27 S HA -0.196 4.274 4.470 -0.000 0.000 0.243 27 S C 1.458 176.062 174.600 0.007 0.000 0.991 27 S CA 1.136 59.345 58.200 0.015 0.000 0.957 27 S CB -0.383 62.828 63.200 0.018 0.000 0.756 27 S HN 0.511 nan 8.310 nan 0.000 0.521 28 E N 0.392 120.592 120.200 0.000 0.000 2.479 28 E HA 0.286 4.636 4.350 -0.000 0.000 0.193 28 E C 0.029 176.625 176.600 -0.007 0.000 1.049 28 E CA -0.304 56.093 56.400 -0.005 0.000 0.870 28 E CB 0.050 29.744 29.700 -0.011 0.000 0.944 28 E HN 0.560 nan 8.360 nan 0.000 0.492 29 L N 1.253 122.473 121.223 -0.006 0.000 2.473 29 L HA -0.026 4.314 4.340 -0.000 0.000 0.268 29 L C 1.769 178.639 176.870 -0.001 0.000 1.215 29 L CA -0.266 54.570 54.840 -0.006 0.000 0.823 29 L CB 0.383 42.439 42.059 -0.005 0.000 1.099 29 L HN 0.010 nan 8.230 nan 0.000 0.483 30 E N 1.682 121.881 120.200 -0.001 0.000 2.012 30 E HA -0.234 4.116 4.350 -0.000 0.000 0.211 30 E C 0.871 177.475 176.600 0.006 0.000 1.029 30 E CA 1.883 58.285 56.400 0.002 0.000 0.867 30 E CB -0.022 29.679 29.700 0.002 0.000 0.790 30 E HN 0.557 nan 8.360 nan 0.000 0.482 31 N N 0.128 118.834 118.700 0.009 0.000 2.484 31 N HA 0.056 4.796 4.740 -0.000 0.000 0.245 31 N C -1.134 174.384 175.510 0.014 0.000 1.184 31 N CA 0.079 53.136 53.050 0.012 0.000 0.884 31 N CB 0.598 39.093 38.487 0.014 0.000 1.182 31 N HN -0.045 nan 8.380 nan 0.000 0.493 32 V N 0.939 120.860 119.914 0.013 0.000 2.370 32 V HA 0.138 4.258 4.120 -0.000 0.000 0.283 32 V C 0.850 176.953 176.094 0.014 0.000 1.023 32 V CA -0.639 61.671 62.300 0.016 0.000 0.857 32 V CB 2.098 33.930 31.823 0.016 0.000 0.985 32 V HN 0.114 nan 8.190 nan 0.000 0.443 33 D N 3.441 123.851 120.400 0.016 0.000 2.183 33 D HA 0.168 4.808 4.640 -0.000 0.000 0.205 33 D C 0.846 177.154 176.300 0.015 0.000 0.962 33 D CA 1.327 55.335 54.000 0.014 0.000 0.849 33 D CB 0.811 41.619 40.800 0.013 0.000 0.978 33 D HN 0.714 nan 8.370 nan 0.000 0.488 34 G N -0.728 108.083 108.800 0.018 0.000 2.601 34 G HA2 0.466 4.426 3.960 -0.000 0.000 0.291 34 G HA3 0.466 4.426 3.960 -0.000 0.000 0.291 34 G C -1.851 173.065 174.900 0.025 0.000 1.456 34 G CA -0.481 44.631 45.100 0.020 0.000 0.804 34 G HN -0.053 nan 8.290 nan 0.000 0.499 35 V N 1.264 121.195 119.914 0.029 0.000 2.733 35 V HA 0.554 4.674 4.120 -0.000 0.000 0.306 35 V C -0.976 175.140 176.094 0.038 0.000 1.084 35 V CA -1.142 61.180 62.300 0.037 0.000 0.905 35 V CB 2.001 33.850 31.823 0.044 0.000 1.010 35 V HN 0.772 nan 8.190 nan 0.000 0.424 36 N N 5.010 123.734 118.700 0.040 0.000 2.479 36 N HA 0.499 5.239 4.740 -0.000 0.000 0.261 36 N C -1.296 174.246 175.510 0.053 0.000 0.979 36 N CA -0.333 52.743 53.050 0.043 0.000 0.930 36 N CB 1.457 39.966 38.487 0.037 0.000 1.172 36 N HN 0.685 nan 8.380 nan 0.000 0.499 37 I N 3.094 123.694 120.570 0.049 0.000 2.330 37 I HA 0.141 4.311 4.170 -0.000 0.000 0.289 37 I C -0.225 175.925 176.117 0.055 0.000 1.001 37 I CA -0.810 60.513 61.300 0.038 0.000 1.193 37 I CB 0.832 38.832 38.000 0.001 0.000 1.345 37 I HN 0.513 nan 8.210 nan 0.000 0.461 38 H N 6.593 125.646 119.070 -0.029 0.000 2.488 38 H HA 0.399 4.955 4.556 -0.000 0.000 0.322 38 H C -1.018 174.285 175.328 -0.043 0.000 1.078 38 H CA -0.693 55.338 56.048 -0.028 0.000 1.260 38 H CB 1.480 31.231 29.762 -0.018 0.000 1.425 38 H HN 0.467 nan 8.280 nan 0.000 0.471 39 L N 4.826 125.711 121.223 -0.565 0.000 2.325 39 L HA 0.201 4.541 4.340 -0.000 0.000 0.284 39 L C 0.508 177.058 176.870 -0.534 0.000 1.089 39 L CA 0.679 55.268 54.840 -0.419 0.000 0.836 39 L CB 0.494 42.375 42.059 -0.297 0.000 1.184 39 L HN 0.795 nan 8.230 nan 0.000 0.444 40 S N 3.244 118.808 115.700 -0.227 0.000 2.371 40 S HA 0.093 4.563 4.470 -0.000 0.000 0.221 40 S C 0.391 174.955 174.600 -0.060 0.000 1.036 40 S CA 0.631 58.793 58.200 -0.063 0.000 0.965 40 S CB 0.008 63.230 63.200 0.037 0.000 0.845 40 S HN 0.778 nan 8.310 nan 0.000 0.475 41 E N -0.710 119.450 120.200 -0.068 0.000 2.401 41 E HA 0.414 4.764 4.350 -0.000 0.000 0.280 41 E C -2.083 174.487 176.600 -0.050 0.000 1.039 41 E CA -0.503 55.869 56.400 -0.047 0.000 0.814 41 E CB 1.066 30.758 29.700 -0.013 0.000 1.275 41 E HN 0.087 nan 8.360 nan 0.000 0.448 42 I N 3.114 123.658 120.570 -0.042 0.000 2.447 42 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 42 I C -0.316 175.805 176.117 0.007 0.000 1.023 42 I CA -0.751 60.527 61.300 -0.037 0.000 1.083 42 I CB 1.483 39.426 38.000 -0.094 0.000 1.245 42 I HN 0.468 nan 8.210 nan 0.000 0.434 43 D N 4.046 124.487 120.400 0.068 0.000 2.560 43 D HA 0.208 4.848 4.640 -0.000 0.000 0.277 43 D C 0.501 176.896 176.300 0.159 0.000 1.194 43 D CA -0.453 53.597 54.000 0.084 0.000 1.092 43 D CB 0.858 41.697 40.800 0.064 0.000 1.169 43 D HN 0.503 nan 8.370 nan 0.000 0.607 44 Q N -0.570 119.298 119.800 0.113 0.000 2.436 44 Q HA 0.055 4.395 4.340 -0.000 0.000 0.209 44 Q C 0.585 176.643 176.000 0.095 0.000 0.965 44 Q CA 0.685 56.561 55.803 0.121 0.000 0.910 44 Q CB 0.393 29.162 28.738 0.051 0.000 0.980 44 Q HN 0.377 nan 8.270 nan 0.000 0.491 45 A N -0.069 122.713 122.820 -0.062 0.000 2.653 45 A HA 0.153 4.473 4.320 -0.000 0.000 0.231 45 A C 0.214 177.442 177.584 -0.594 0.000 1.146 45 A CA 0.145 51.856 52.037 -0.545 0.000 1.024 45 A CB 0.452 19.302 19.000 -0.250 0.000 1.202 45 A HN 0.230 nan 8.150 nan 0.000 0.543 46 T N -3.016 111.484 114.554 -0.091 0.000 2.754 46 T HA 0.753 5.103 4.350 -0.000 0.000 0.296 46 T C -1.272 173.545 174.700 0.195 0.000 1.205 46 T CA -0.558 61.571 62.100 0.048 0.000 1.009 46 T CB 2.007 70.874 68.868 -0.002 0.000 1.368 46 T HN 0.131 nan 8.240 nan 0.000 0.509 47 E N 0.306 120.547 120.200 0.069 0.000 2.356 47 E HA 0.432 4.782 4.350 -0.000 0.000 0.275 47 E C -1.279 175.284 176.600 -0.063 0.000 0.904 47 E CA -1.098 55.299 56.400 -0.005 0.000 0.757 47 E CB 1.870 31.536 29.700 -0.056 0.000 1.232 47 E HN 0.521 nan 8.360 nan 0.000 0.442 48 N N 2.670 121.332 118.700 -0.064 0.000 2.417 48 N HA 0.418 5.158 4.740 -0.000 0.000 0.274 48 N C -0.667 174.791 175.510 -0.086 0.000 0.987 48 N CA -0.294 52.714 53.050 -0.071 0.000 0.912 48 N CB 1.350 39.825 38.487 -0.020 0.000 1.177 48 N HN 0.444 nan 8.380 nan 0.000 0.490 49 I N -1.696 118.808 120.570 -0.110 0.000 2.740 49 I HA 0.613 4.783 4.170 -0.000 0.000 0.303 49 I C -0.266 175.834 176.117 -0.029 0.000 1.044 49 I CA -1.095 60.148 61.300 -0.095 0.000 1.064 49 I CB 2.072 39.971 38.000 -0.169 0.000 1.249 49 I HN -0.042 nan 8.210 nan 0.000 0.433 50 K N 5.167 125.589 120.400 0.036 0.000 2.334 50 K HA 0.584 4.904 4.320 -0.000 0.000 0.265 50 K C -1.239 175.396 176.600 0.058 0.000 1.039 50 K CA -0.342 55.988 56.287 0.071 0.000 0.920 50 K CB 0.502 33.087 32.500 0.141 0.000 1.160 50 K HN 0.661 nan 8.250 nan 0.000 0.451 51 I N 3.572 124.165 120.570 0.039 0.000 2.315 51 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 51 I C -0.231 175.916 176.117 0.050 0.000 1.006 51 I CA -0.544 60.783 61.300 0.044 0.000 1.265 51 I CB 1.867 39.896 38.000 0.048 0.000 1.387 51 I HN 0.453 nan 8.210 nan 0.000 0.475 52 T N 7.478 122.060 114.554 0.047 0.000 2.788 52 T HA 0.563 4.913 4.350 -0.000 0.000 0.296 52 T C -0.112 174.613 174.700 0.041 0.000 1.009 52 T CA -0.293 61.831 62.100 0.040 0.000 0.949 52 T CB 0.603 69.487 68.868 0.027 0.000 0.946 52 T HN 0.268 nan 8.240 nan 0.000 0.453 53 I N 4.043 124.641 120.570 0.046 0.000 2.378 53 I HA 0.484 4.654 4.170 -0.000 0.000 0.291 53 I C -0.815 175.325 176.117 0.038 0.000 0.992 53 I CA -1.070 60.257 61.300 0.044 0.000 1.154 53 I CB 1.678 39.709 38.000 0.052 0.000 1.315 53 I HN 0.299 nan 8.210 nan 0.000 0.448 54 L N 6.279 127.521 121.223 0.031 0.000 2.341 54 L HA 0.968 5.308 4.340 -0.000 0.000 0.278 54 L C -0.132 176.752 176.870 0.024 0.000 1.005 54 L CA 0.304 55.160 54.840 0.026 0.000 0.818 54 L CB 1.393 43.464 42.059 0.020 0.000 1.259 54 L HN 0.755 nan 8.230 nan 0.000 0.418 55 G N 3.524 112.338 108.800 0.024 0.000 2.494 55 G HA2 0.205 4.165 3.960 -0.000 0.000 0.308 55 G HA3 0.205 4.165 3.960 -0.000 0.000 0.308 55 G C -1.947 172.965 174.900 0.020 0.000 1.263 55 G CA -0.768 44.344 45.100 0.021 0.000 0.840 55 G HN 0.745 nan 8.290 nan 0.000 0.479 56 N N 0.310 119.021 118.700 0.019 0.000 2.296 56 N HA 0.324 5.064 4.740 -0.000 0.000 0.294 56 N C -0.401 175.121 175.510 0.020 0.000 1.033 56 N CA -0.548 52.513 53.050 0.017 0.000 0.839 56 N CB 0.981 39.476 38.487 0.013 0.000 1.395 56 N HN 0.490 nan 8.380 nan 0.000 0.479 57 N N 2.460 121.173 118.700 0.021 0.000 2.642 57 N HA -0.168 4.572 4.740 -0.000 0.000 0.269 57 N C -1.143 174.385 175.510 0.030 0.000 1.073 57 N CA 0.631 53.695 53.050 0.023 0.000 0.748 57 N CB -0.646 37.852 38.487 0.018 0.000 0.894 57 N HN 0.547 nan 8.380 nan 0.000 0.548 58 L N 0.724 121.972 121.223 0.041 0.000 2.331 58 L HA 0.219 4.559 4.340 -0.000 0.000 0.278 58 L C 0.894 177.806 176.870 0.070 0.000 1.106 58 L CA -0.548 54.324 54.840 0.053 0.000 0.824 58 L CB 0.775 42.873 42.059 0.066 0.000 1.142 58 L HN 0.159 nan 8.230 nan 0.000 0.443 59 D N 1.622 122.058 120.400 0.060 0.000 2.380 59 D HA -0.005 4.635 4.640 -0.000 0.000 0.230 59 D C 0.510 176.865 176.300 0.093 0.000 1.154 59 D CA -0.146 53.896 54.000 0.069 0.000 0.859 59 D CB 0.712 41.533 40.800 0.035 0.000 1.045 59 D HN 0.392 nan 8.370 nan 0.000 0.495 60 Y N 4.328 124.635 120.300 0.012 0.000 2.114 60 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 60 Y C 1.728 177.637 175.900 0.015 0.000 1.143 60 Y CA 1.646 59.755 58.100 0.015 0.000 1.135 60 Y CB 0.263 38.733 38.460 0.015 0.000 0.980 60 Y HN 0.412 nan 8.280 nan 0.000 0.499 61 E N 0.345 120.568 120.200 0.039 0.000 2.097 61 E HA -0.323 4.027 4.350 -0.000 0.000 0.196 61 E C 2.170 178.708 176.600 -0.104 0.000 1.000 61 E CA 1.689 58.059 56.400 -0.050 0.000 0.804 61 E CB -0.632 29.087 29.700 0.033 0.000 0.740 61 E HN 0.725 nan 8.360 nan 0.000 0.454 62 Q N 0.366 120.130 119.800 -0.060 0.000 2.084 62 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 62 Q C 2.297 178.240 176.000 -0.096 0.000 0.978 62 Q CA 1.233 57.000 55.803 -0.059 0.000 0.844 62 Q CB -0.102 28.619 28.738 -0.027 0.000 0.898 62 Q HN 0.282 nan 8.270 nan 0.000 0.426 63 I N 0.591 121.082 120.570 -0.131 0.000 2.202 63 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 63 I C 2.595 178.589 176.117 -0.205 0.000 1.091 63 I CA 1.291 62.504 61.300 -0.144 0.000 1.368 63 I CB -0.313 37.611 38.000 -0.126 0.000 1.058 63 I HN 0.229 nan 8.210 nan 0.000 0.410 64 K N 1.226 121.404 120.400 -0.370 0.000 2.209 64 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 64 K C 1.999 178.502 176.600 -0.162 0.000 1.048 64 K CA 1.504 57.590 56.287 -0.334 0.000 0.940 64 K CB -0.228 31.979 32.500 -0.488 0.000 0.729 64 K HN 0.383 nan 8.250 nan 0.000 0.451 65 G N 0.150 108.868 108.800 -0.137 0.000 2.408 65 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.215 65 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.215 65 G C 1.424 176.272 174.900 -0.087 0.000 1.156 65 G CA 0.431 45.478 45.100 -0.088 0.000 0.793 65 G HN 0.173 nan 8.290 nan 0.000 0.535 66 V N 1.164 121.021 119.914 -0.095 0.000 2.307 66 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 66 V C 2.798 178.810 176.094 -0.137 0.000 1.045 66 V CA 1.528 63.762 62.300 -0.111 0.000 1.024 66 V CB -0.329 31.436 31.823 -0.097 0.000 0.651 66 V HN 0.387 nan 8.190 nan 0.000 0.449 67 I N -0.304 120.219 120.570 -0.079 0.000 2.226 67 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 67 I C 2.507 178.624 176.117 0.001 0.000 1.100 67 I CA 1.714 63.016 61.300 0.004 0.000 1.374 67 I CB -0.420 37.632 38.000 0.086 0.000 1.057 67 I HN 0.370 nan 8.210 nan 0.000 0.413 68 E N 0.486 120.671 120.200 -0.025 0.000 2.106 68 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 68 E C 0.531 177.109 176.600 -0.036 0.000 0.984 68 E CA 0.559 56.951 56.400 -0.013 0.000 0.806 68 E CB -0.011 29.677 29.700 -0.019 0.000 0.750 68 E HN 0.463 nan 8.360 nan 0.000 0.458 72 G N -0.345 108.572 108.800 0.195 0.000 2.477 72 G HA2 0.666 4.626 3.960 -0.000 0.000 0.304 72 G HA3 0.666 4.626 3.960 -0.000 0.000 0.304 72 G C -0.861 174.087 174.900 0.080 0.000 1.175 72 G CA -0.238 44.967 45.100 0.176 0.000 0.907 72 G HN 1.033 nan 8.290 nan 0.000 0.509 73 V N 1.116 121.040 119.914 0.016 0.000 2.841 73 V HA 0.581 4.701 4.120 -0.000 0.000 0.310 73 V C -0.609 175.480 176.094 -0.010 0.000 1.090 73 V CA -1.094 61.218 62.300 0.021 0.000 0.930 73 V CB 1.812 33.665 31.823 0.051 0.000 1.014 73 V HN 0.629 nan 8.190 nan 0.000 0.425 74 I N 6.175 126.780 120.570 0.059 0.000 2.352 74 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 74 I C 1.053 177.285 176.117 0.192 0.000 1.036 74 I CA -0.057 61.298 61.300 0.091 0.000 1.336 74 I CB 0.811 38.891 38.000 0.133 0.000 1.407 74 I HN 0.806 nan 8.210 nan 0.000 0.497 75 H N 3.454 122.557 119.070 0.056 0.000 2.431 75 H HA 0.057 4.613 4.556 0.000 0.000 0.295 75 H C 0.538 175.896 175.328 0.049 0.000 1.038 75 H CA 0.326 56.401 56.048 0.045 0.000 1.360 75 H CB 0.632 30.413 29.762 0.032 0.000 1.433 75 H HN 0.705 nan 8.280 nan 0.000 0.536 76 S N -0.370 115.441 115.700 0.185 0.000 2.567 76 S HA 0.308 4.778 4.470 -0.000 0.000 0.270 76 S C -1.257 173.404 174.600 0.102 0.000 1.152 76 S CA -1.083 57.187 58.200 0.116 0.000 0.835 76 S CB 2.039 65.289 63.200 0.084 0.000 1.115 76 S HN -0.090 nan 8.310 nan 0.000 0.459 77 V N 2.800 122.755 119.914 0.069 0.000 2.318 77 V HA 0.343 4.463 4.120 -0.000 0.000 0.271 77 V C -0.165 175.948 176.094 0.030 0.000 1.030 77 V CA -0.384 61.947 62.300 0.053 0.000 0.844 77 V CB 0.948 32.770 31.823 -0.002 0.000 1.015 77 V HN 0.968 nan 8.190 nan 0.000 0.460 78 D N 2.771 123.193 120.400 0.037 0.000 2.289 78 D HA 0.088 4.728 4.640 -0.000 0.000 0.207 78 D C 0.735 177.043 176.300 0.013 0.000 0.966 78 D CA 0.825 54.839 54.000 0.024 0.000 0.868 78 D CB 0.786 41.602 40.800 0.028 0.000 0.943 78 D HN 0.621 nan 8.370 nan 0.000 0.514 79 E N -0.044 120.165 120.200 0.014 0.000 2.354 79 E HA 0.343 4.693 4.350 -0.000 0.000 0.283 79 E C -1.778 174.826 176.600 0.007 0.000 0.938 79 E CA -0.451 55.953 56.400 0.007 0.000 0.777 79 E CB 2.575 32.279 29.700 0.007 0.000 1.222 79 E HN -0.270 nan 8.360 nan 0.000 0.423 80 V N 1.869 121.782 119.914 -0.002 0.000 2.789 80 V HA 0.604 4.724 4.120 -0.000 0.000 0.311 80 V C -0.529 175.563 176.094 -0.002 0.000 1.073 80 V CA -0.884 61.413 62.300 -0.004 0.000 0.921 80 V CB 1.847 33.655 31.823 -0.025 0.000 1.009 80 V HN 0.437 nan 8.190 nan 0.000 0.426 81 V N 2.051 121.967 119.914 0.004 0.000 2.588 81 V HA 0.978 5.098 4.120 -0.000 0.000 0.304 81 V C 0.105 176.202 176.094 0.005 0.000 1.042 81 V CA -0.282 62.020 62.300 0.004 0.000 0.877 81 V CB 1.604 33.431 31.823 0.007 0.000 0.996 81 V HN 1.254 nan 8.190 nan 0.000 0.425 82 A N 2.637 125.458 122.820 0.001 0.000 2.556 82 A HA 1.070 5.390 4.320 -0.000 0.000 0.294 82 A C 0.053 177.638 177.584 0.002 0.000 1.091 82 A CA -0.101 51.938 52.037 0.003 0.000 0.704 82 A CB 1.874 20.873 19.000 -0.002 0.000 1.300 82 A HN 2.356 nan 8.150 nan 0.000 0.406 83 G N 0.112 108.914 108.800 0.004 0.000 2.498 83 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.651 83 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.651 83 G C 0.206 175.109 174.900 0.005 0.000 1.284 83 G CA 0.067 45.169 45.100 0.003 0.000 0.950 83 G HN 0.865 nan 8.290 nan 0.000 0.511 84 K N -0.688 119.714 120.400 0.004 0.000 2.155 84 K HA 0.174 4.494 4.320 -0.000 0.000 0.203 84 K C 1.175 177.777 176.600 0.004 0.000 1.052 84 K CA 1.095 57.385 56.287 0.004 0.000 0.948 84 K CB 0.202 32.704 32.500 0.003 0.000 0.728 84 K HN 0.448 nan 8.250 nan 0.000 0.448 85 I N 1.801 122.373 120.570 0.003 0.000 2.493 85 I HA 0.150 4.320 4.170 -0.000 0.000 0.298 85 I C -0.128 175.991 176.117 0.003 0.000 0.998 85 I CA -1.046 60.255 61.300 0.003 0.000 1.137 85 I CB 1.854 39.855 38.000 0.002 0.000 1.310 85 I HN -0.080 nan 8.210 nan 0.000 0.445 86 I N 6.469 127.041 120.570 0.004 0.000 2.406 86 I HA 0.075 4.245 4.170 -0.000 0.000 0.293 86 I C 0.072 176.190 176.117 0.002 0.000 1.101 86 I CA 0.112 61.414 61.300 0.004 0.000 1.334 86 I CB 0.333 38.336 38.000 0.005 0.000 1.421 86 I HN 0.155 nan 8.210 nan 0.000 0.513 87 V N 7.477 127.392 119.914 0.001 0.000 2.383 87 V HA 0.219 4.339 4.120 -0.000 0.000 0.275 87 V C 0.615 176.708 176.094 -0.001 0.000 1.036 87 V CA -0.777 61.523 62.300 -0.000 0.000 0.889 87 V CB 1.297 33.120 31.823 -0.001 0.000 0.985 87 V HN 0.569 nan 8.190 nan 0.000 0.459 88 E N 2.028 122.227 120.200 -0.001 0.000 2.318 88 E HA 0.265 4.615 4.350 -0.000 0.000 0.265 88 E C 0.055 176.653 176.600 -0.003 0.000 1.069 88 E CA -0.271 56.127 56.400 -0.003 0.000 0.893 88 E CB 1.566 31.264 29.700 -0.003 0.000 1.076 88 E HN 0.555 nan 8.360 nan 0.000 0.414 89 S N 0.765 116.462 115.700 -0.004 0.000 2.510 89 S HA 0.086 4.556 4.470 -0.000 0.000 0.279 89 S C -0.112 174.485 174.600 -0.005 0.000 1.284 89 S CA -0.603 57.594 58.200 -0.005 0.000 1.059 89 S CB 0.143 63.340 63.200 -0.005 0.000 0.901 89 S HN 0.257 nan 8.310 nan 0.000 0.491 90 V N 5.168 125.079 119.914 -0.004 0.000 2.352 90 V HA 0.328 4.448 4.120 -0.000 0.000 0.253 90 V C 1.124 177.215 176.094 -0.004 0.000 1.083 90 V CA 0.157 62.454 62.300 -0.004 0.000 0.993 90 V CB -0.569 31.252 31.823 -0.004 0.000 1.111 90 V HN 1.032 nan 8.190 nan 0.000 0.490 91 E N 0.000 120.197 120.200 -0.005 0.000 2.725 91 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 91 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 91 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 91 E HN 0.000 nan 8.360 nan 0.000 0.440