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 1wv9_1_B DATA FIRST_RESID 2 DATA SEQUENCE RKVRPEELPA LLEEGVLVVD VRPAXXXSTP LPFAAEWVPL EKIQKGEHGL DATA SEQUENCE PRRPLLLVCE KGLLSQVAAL YLEAEGYEAX SLEGGLQA 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 0.000 176.291 176.300 -0.015 0.000 0.893 2 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 2 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 3 K N 4.257 124.650 120.400 -0.012 0.000 2.257 3 K HA 0.266 4.587 4.320 0.002 0.000 0.270 3 K C -0.392 176.200 176.600 -0.013 0.000 1.098 3 K CA -0.642 55.638 56.287 -0.012 0.000 0.943 3 K CB 1.517 34.013 32.500 -0.007 0.000 1.316 3 K HN 0.403 nan 8.250 nan 0.000 0.447 4 V N 3.920 123.821 119.914 -0.021 0.000 2.485 4 V HA 0.049 4.170 4.120 0.002 0.000 0.287 4 V C 0.978 177.065 176.094 -0.012 0.000 1.022 4 V CA -0.051 62.235 62.300 -0.024 0.000 1.067 4 V CB -0.101 31.694 31.823 -0.046 0.000 0.967 4 V HN 0.496 nan 8.190 nan 0.000 0.479 5 R N 5.580 126.077 120.500 -0.005 0.000 2.357 5 R HA 0.252 4.593 4.340 0.002 0.000 0.296 5 R C -1.564 174.743 176.300 0.012 0.000 1.052 5 R CA -1.685 54.418 56.100 0.005 0.000 0.988 5 R CB 1.026 31.329 30.300 0.006 0.000 1.025 5 R HN 0.431 nan 8.270 nan 0.000 0.469 6 P HA -0.277 nan 4.420 nan 0.000 0.219 6 P C 0.560 177.882 177.300 0.035 0.000 1.145 6 P CA 1.392 64.516 63.100 0.041 0.000 0.813 6 P CB 0.150 31.878 31.700 0.047 0.000 0.771 7 E N 0.218 120.432 120.200 0.023 0.000 2.216 7 E HA -0.163 4.187 4.350 0.002 0.000 0.192 7 E C 1.161 177.771 176.600 0.016 0.000 0.988 7 E CA 0.997 57.409 56.400 0.020 0.000 0.834 7 E CB -0.632 29.076 29.700 0.014 0.000 0.772 7 E HN 0.387 nan 8.360 nan 0.000 0.479 8 E N 0.923 121.129 120.200 0.010 0.000 2.474 8 E HA 0.117 4.467 4.350 0.002 0.000 0.194 8 E C 2.080 178.680 176.600 0.001 0.000 1.041 8 E CA -0.246 56.156 56.400 0.004 0.000 0.874 8 E CB 0.109 29.807 29.700 -0.003 0.000 0.914 8 E HN 0.168 nan 8.360 nan 0.000 0.498 9 L N 1.502 122.729 121.223 0.007 0.000 1.978 9 L HA -0.183 4.158 4.340 0.002 0.000 0.218 9 L C -0.555 176.325 176.870 0.017 0.000 1.075 9 L CA 2.017 56.860 54.840 0.005 0.000 0.767 9 L CB -0.949 41.139 42.059 0.049 0.000 0.890 9 L HN 0.123 nan 8.230 nan 0.000 0.434 10 P HA -0.214 nan 4.420 nan 0.000 0.216 10 P C 1.335 178.648 177.300 0.021 0.000 1.153 10 P CA 1.955 65.078 63.100 0.037 0.000 0.858 10 P CB -0.088 31.633 31.700 0.035 0.000 0.789 11 A N -0.868 121.959 122.820 0.012 0.000 1.902 11 A HA -0.179 4.142 4.320 0.002 0.000 0.217 11 A C 2.236 179.819 177.584 -0.001 0.000 1.181 11 A CA 1.492 53.533 52.037 0.006 0.000 0.623 11 A CB -1.607 17.395 19.000 0.003 0.000 0.818 11 A HN 0.113 nan 8.150 nan 0.000 0.443 12 L N -0.771 120.446 121.223 -0.010 0.000 2.005 12 L HA -0.164 4.177 4.340 0.002 0.000 0.207 12 L C 2.588 179.446 176.870 -0.020 0.000 1.072 12 L CA 1.177 56.003 54.840 -0.023 0.000 0.744 12 L CB -0.573 41.458 42.059 -0.048 0.000 0.895 12 L HN 0.368 nan 8.230 nan 0.000 0.433 13 L N -0.470 120.745 121.223 -0.014 0.000 2.127 13 L HA -0.227 4.114 4.340 0.002 0.000 0.211 13 L C 2.434 179.315 176.870 0.017 0.000 1.089 13 L CA 1.254 56.098 54.840 0.005 0.000 0.757 13 L CB -0.513 41.572 42.059 0.044 0.000 0.899 13 L HN 0.315 nan 8.230 nan 0.000 0.434 14 E N -0.081 120.129 120.200 0.016 0.000 2.268 14 E HA -0.200 4.151 4.350 0.002 0.000 0.195 14 E C 1.940 178.547 176.600 0.012 0.000 0.995 14 E CA 0.837 57.246 56.400 0.017 0.000 0.836 14 E CB 0.056 29.765 29.700 0.015 0.000 0.763 14 E HN 0.584 nan 8.360 nan 0.000 0.491 15 E N -0.648 119.556 120.200 0.006 0.000 2.158 15 E HA -0.033 4.318 4.350 0.002 0.000 0.191 15 E C 1.248 177.852 176.600 0.006 0.000 0.982 15 E CA 0.589 56.992 56.400 0.004 0.000 0.823 15 E CB 0.252 29.952 29.700 -0.001 0.000 0.766 15 E HN 0.336 nan 8.360 nan 0.000 0.468 16 G N 1.313 110.117 108.800 0.006 0.000 2.154 16 G HA2 -0.254 3.707 3.960 0.002 0.000 0.186 16 G HA3 -0.254 3.707 3.960 0.002 0.000 0.186 16 G C 0.469 175.372 174.900 0.005 0.000 1.000 16 G CA -0.005 45.101 45.100 0.010 0.000 0.664 16 G HN 0.318 nan 8.290 nan 0.000 0.513 17 V N -0.822 119.088 119.914 -0.008 0.000 2.953 17 V HA 0.314 4.435 4.120 0.002 0.000 0.304 17 V C 1.271 177.354 176.094 -0.019 0.000 1.138 17 V CA -0.187 62.102 62.300 -0.018 0.000 1.266 17 V CB 1.074 32.872 31.823 -0.042 0.000 0.923 17 V HN 0.538 nan 8.190 nan 0.000 0.505 18 L N 4.939 126.154 121.223 -0.014 0.000 2.278 18 L HA 0.379 4.720 4.340 0.002 0.000 0.287 18 L C -0.163 176.686 176.870 -0.035 0.000 1.072 18 L CA -0.228 54.606 54.840 -0.009 0.000 0.819 18 L CB 1.246 43.307 42.059 0.004 0.000 1.176 18 L HN 0.720 nan 8.230 nan 0.000 0.435 19 V N 5.947 125.844 119.914 -0.030 0.000 2.546 19 V HA 0.236 4.357 4.120 0.002 0.000 0.284 19 V C 0.147 176.236 176.094 -0.009 0.000 1.050 19 V CA -0.412 61.854 62.300 -0.056 0.000 0.981 19 V CB 1.691 33.477 31.823 -0.062 0.000 0.990 19 V HN 0.466 nan 8.190 nan 0.000 0.474 20 V N 3.650 123.544 119.914 -0.033 0.000 2.443 20 V HA 0.316 4.437 4.120 0.002 0.000 0.293 20 V C -0.505 175.591 176.094 0.004 0.000 1.021 20 V CA -0.669 61.615 62.300 -0.026 0.000 0.848 20 V CB 1.864 33.626 31.823 -0.100 0.000 0.998 20 V HN 0.938 nan 8.190 nan 0.000 0.424 21 D N 3.828 124.277 120.400 0.083 0.000 2.339 21 D HA 0.234 4.875 4.640 0.002 0.000 0.241 21 D C 0.851 177.194 176.300 0.072 0.000 1.183 21 D CA -0.215 53.878 54.000 0.155 0.000 0.859 21 D CB 1.880 42.858 40.800 0.298 0.000 1.067 21 D HN 0.380 nan 8.370 nan 0.000 0.484 22 V N 1.858 121.780 119.914 0.013 0.000 3.608 22 V HA 0.273 4.394 4.120 0.002 0.000 0.269 22 V C 0.969 177.089 176.094 0.043 0.000 1.245 22 V CA -0.145 62.108 62.300 -0.079 0.000 1.138 22 V CB -0.767 31.002 31.823 -0.091 0.000 0.841 22 V HN 0.286 nan 8.190 nan 0.000 0.451 23 R N 2.763 123.366 120.500 0.172 0.000 2.570 23 R HA 0.259 4.600 4.340 0.002 0.000 0.277 23 R C -2.084 174.432 176.300 0.361 0.000 1.039 23 R CA -0.941 55.281 56.100 0.202 0.000 1.065 23 R CB -0.046 30.356 30.300 0.170 0.000 0.964 23 R HN 0.385 nan 8.270 nan 0.000 0.428 24 P HA 0.107 nan 4.420 nan 0.000 0.277 24 P C -0.587 176.833 177.300 0.199 0.000 1.271 24 P CA -0.386 62.896 63.100 0.303 0.000 0.795 24 P CB 0.662 32.461 31.700 0.166 0.000 1.101 30 T N 2.195 116.751 114.554 0.004 0.000 2.882 30 T HA 0.670 5.021 4.350 0.002 0.000 0.287 30 T C -2.385 172.300 174.700 -0.024 0.000 1.014 30 T CA -1.284 60.810 62.100 -0.010 0.000 1.049 30 T CB 0.069 68.933 68.868 -0.005 0.000 1.001 30 T HN 0.349 nan 8.240 nan 0.000 0.525 31 P HA 0.138 nan 4.420 nan 0.000 0.269 31 P C -0.595 176.641 177.300 -0.107 0.000 1.217 31 P CA -0.466 62.591 63.100 -0.072 0.000 0.783 31 P CB 0.351 32.000 31.700 -0.085 0.000 0.898 32 L N 4.454 125.613 121.223 -0.108 0.000 2.352 32 L HA 0.242 4.583 4.340 0.002 0.000 0.272 32 L C -1.436 175.252 176.870 -0.303 0.000 1.109 32 L CA -1.653 53.107 54.840 -0.134 0.000 0.952 32 L CB 0.751 42.806 42.059 -0.006 0.000 1.314 32 L HN 0.327 nan 8.230 nan 0.000 0.427 33 P HA 0.048 nan 4.420 nan 0.000 0.269 33 P C -0.901 175.869 177.300 -0.884 0.000 1.461 33 P CA 0.285 62.930 63.100 -0.758 0.000 0.809 33 P CB -0.359 30.860 31.700 -0.801 0.000 1.503 34 F N -0.798 119.162 119.950 0.016 0.000 2.591 34 F HA 0.509 5.036 4.527 0.001 0.000 0.309 34 F C 0.590 176.403 175.800 0.022 0.000 1.098 34 F CA -1.840 56.171 58.000 0.018 0.000 0.937 34 F CB 0.790 39.801 39.000 0.019 0.000 1.250 34 F HN -0.260 nan 8.300 nan 0.000 0.447 35 A N 1.830 124.770 122.820 0.200 0.000 3.004 35 A HA 0.553 4.874 4.320 0.002 0.000 0.252 35 A C 0.716 178.379 177.584 0.131 0.000 1.802 35 A CA 0.191 52.301 52.037 0.121 0.000 1.424 35 A CB -1.516 17.537 19.000 0.089 0.000 1.005 35 A HN 0.850 nan 8.150 nan 0.000 0.631 36 A N 0.469 123.389 122.820 0.167 0.000 2.406 36 A HA 0.432 4.752 4.320 0.002 0.000 0.243 36 A C 0.410 178.071 177.584 0.129 0.000 1.082 36 A CA -0.154 51.976 52.037 0.155 0.000 0.786 36 A CB 0.192 19.315 19.000 0.205 0.000 1.029 36 A HN 0.688 nan 8.150 nan 0.000 0.495 37 E N 0.757 121.023 120.200 0.110 0.000 2.145 37 E HA 0.264 4.615 4.350 0.002 0.000 0.262 37 E C -1.421 175.259 176.600 0.134 0.000 0.883 37 E CA -0.533 55.932 56.400 0.109 0.000 0.748 37 E CB 0.611 30.344 29.700 0.055 0.000 1.140 37 E HN 0.618 nan 8.360 nan 0.000 0.417 38 W N 5.936 127.242 121.300 0.010 0.000 2.446 38 W HA 0.283 4.944 4.660 0.001 0.000 0.316 38 W C -1.322 175.193 176.519 -0.006 0.000 1.376 38 W CA -0.142 57.205 57.345 0.003 0.000 1.300 38 W CB 0.484 29.947 29.460 0.006 0.000 1.351 38 W HN 0.223 nan 8.180 nan 0.000 0.530 39 V N 9.542 129.051 119.914 -0.675 0.000 2.462 39 V HA 0.228 4.349 4.120 0.002 0.000 0.288 39 V C -1.993 173.612 176.094 -0.814 0.000 1.020 39 V CA -2.095 59.796 62.300 -0.681 0.000 0.857 39 V CB 1.431 33.051 31.823 -0.338 0.000 1.013 39 V HN 0.426 nan 8.190 nan 0.000 0.431 40 P HA 0.112 nan 4.420 nan 0.000 0.266 40 P C 1.115 178.194 177.300 -0.368 0.000 1.193 40 P CA 0.167 62.882 63.100 -0.641 0.000 0.770 40 P CB 0.991 32.373 31.700 -0.529 0.000 0.836 41 L N 2.458 123.534 121.223 -0.247 0.000 2.017 41 L HA -0.245 4.096 4.340 0.002 0.000 0.208 41 L C 2.232 178.957 176.870 -0.242 0.000 1.073 41 L CA 1.995 56.706 54.840 -0.214 0.000 0.745 41 L CB -0.506 41.473 42.059 -0.133 0.000 0.894 41 L HN 0.481 nan 8.230 nan 0.000 0.432 42 E N -0.102 119.987 120.200 -0.185 0.000 2.118 42 E HA -0.324 4.027 4.350 0.002 0.000 0.195 42 E C 2.032 178.523 176.600 -0.183 0.000 0.992 42 E CA 1.648 57.946 56.400 -0.170 0.000 0.804 42 E CB -0.369 29.271 29.700 -0.100 0.000 0.741 42 E HN 0.322 nan 8.360 nan 0.000 0.458 43 K N 0.198 120.485 120.400 -0.188 0.000 2.283 43 K HA 0.002 4.323 4.320 0.002 0.000 0.202 43 K C 1.798 178.316 176.600 -0.137 0.000 1.048 43 K CA 1.129 57.322 56.287 -0.157 0.000 0.948 43 K CB 0.018 32.403 32.500 -0.193 0.000 0.742 43 K HN 0.256 nan 8.250 nan 0.000 0.458 44 I N 0.377 120.817 120.570 -0.216 0.000 2.867 44 I HA -0.157 4.014 4.170 0.002 0.000 0.265 44 I C 1.893 177.808 176.117 -0.337 0.000 1.162 44 I CA 0.492 61.657 61.300 -0.226 0.000 1.471 44 I CB 0.001 37.798 38.000 -0.338 0.000 1.123 44 I HN 0.176 nan 8.210 nan 0.000 0.440 45 Q N 1.218 120.687 119.800 -0.551 0.000 2.224 45 Q HA -0.169 4.172 4.340 0.002 0.000 0.203 45 Q C 1.495 177.294 176.000 -0.336 0.000 0.970 45 Q CA 1.098 56.349 55.803 -0.921 0.000 0.865 45 Q CB -0.121 28.166 28.738 -0.752 0.000 0.922 45 Q HN 0.484 nan 8.270 nan 0.000 0.445 46 K N -0.490 119.804 120.400 -0.177 0.000 2.404 46 K HA 0.118 4.439 4.320 0.002 0.000 0.194 46 K C 1.009 177.602 176.600 -0.012 0.000 1.023 46 K CA 0.445 56.694 56.287 -0.063 0.000 1.094 46 K CB 0.552 33.015 32.500 -0.060 0.000 0.841 46 K HN 0.308 nan 8.250 nan 0.000 0.523 47 G N 2.850 111.668 108.800 0.030 0.000 2.196 47 G HA2 -0.353 3.608 3.960 0.002 0.000 0.268 47 G HA3 -0.353 3.608 3.960 0.002 0.000 0.268 47 G C 0.285 175.148 174.900 -0.062 0.000 0.975 47 G CA 0.863 46.021 45.100 0.097 0.000 0.648 47 G HN 0.646 nan 8.290 nan 0.000 0.538 48 E N 0.430 120.602 120.200 -0.047 0.000 2.351 48 E HA 0.313 4.664 4.350 0.002 0.000 0.236 48 E C 0.613 177.162 176.600 -0.085 0.000 1.341 48 E CA -0.021 56.327 56.400 -0.088 0.000 1.579 48 E CB -0.548 29.119 29.700 -0.055 0.000 1.393 48 E HN 0.878 nan 8.360 nan 0.000 0.438 49 H N -2.514 116.509 119.070 -0.078 0.000 2.630 49 H HA 0.657 5.214 4.556 0.001 0.000 0.343 49 H C 0.707 176.003 175.328 -0.054 0.000 1.232 49 H CA -0.843 55.145 56.048 -0.101 0.000 1.294 49 H CB 1.542 31.211 29.762 -0.156 0.000 1.746 49 H HN 0.023 nan 8.280 nan 0.000 0.593 50 G N 0.497 109.318 108.800 0.036 0.000 3.979 50 G HA2 0.196 4.157 3.960 0.002 0.000 0.287 50 G HA3 0.196 4.157 3.960 0.002 0.000 0.287 50 G C -0.250 174.726 174.900 0.127 0.000 1.011 50 G CA -0.496 44.610 45.100 0.010 0.000 0.818 50 G HN 0.499 nan 8.290 nan 0.000 0.470 51 L N 2.494 123.873 121.223 0.260 0.000 2.559 51 L HA 0.156 4.497 4.340 0.002 0.000 0.282 51 L C -1.287 175.718 176.870 0.225 0.000 1.232 51 L CA -1.086 53.835 54.840 0.136 0.000 0.885 51 L CB 0.132 42.143 42.059 -0.081 0.000 1.131 51 L HN 0.085 nan 8.230 nan 0.000 0.498 52 P HA 0.039 nan 4.420 nan 0.000 0.272 52 P C -0.563 176.930 177.300 0.322 0.000 1.240 52 P CA -0.500 62.716 63.100 0.193 0.000 0.791 52 P CB 0.543 32.308 31.700 0.108 0.000 0.978 53 R N 1.634 122.246 120.500 0.187 0.000 4.792 53 R HA 0.122 4.463 4.340 0.002 0.000 0.205 53 R C 0.778 177.124 176.300 0.077 0.000 1.875 53 R CA 0.148 56.294 56.100 0.077 0.000 1.588 53 R CB -0.957 29.300 30.300 -0.071 0.000 1.401 53 R HN 0.610 nan 8.270 nan 0.000 0.834 54 R N -1.350 119.237 120.500 0.144 0.000 2.837 54 R HA 0.595 4.935 4.340 0.002 0.000 0.271 54 R C -2.889 173.471 176.300 0.100 0.000 0.993 54 R CA -2.335 53.817 56.100 0.087 0.000 0.931 54 R CB 0.573 30.911 30.300 0.063 0.000 1.206 54 R HN -0.184 nan 8.270 nan 0.000 0.474 55 P HA -0.031 nan 4.420 nan 0.000 0.260 55 P C -0.967 176.349 177.300 0.027 0.000 1.172 55 P CA 0.523 63.649 63.100 0.043 0.000 0.760 55 P CB 0.368 32.079 31.700 0.018 0.000 0.773 56 L N 3.396 124.628 121.223 0.015 0.000 2.354 56 L HA 0.623 4.964 4.340 0.002 0.000 0.269 56 L C -0.421 176.415 176.870 -0.057 0.000 1.005 56 L CA -1.111 53.709 54.840 -0.032 0.000 0.819 56 L CB 1.755 43.772 42.059 -0.070 0.000 1.311 56 L HN 0.176 nan 8.230 nan 0.000 0.423 57 L N 3.792 124.963 121.223 -0.085 0.000 2.342 57 L HA 0.550 4.891 4.340 0.002 0.000 0.276 57 L C -0.928 175.869 176.870 -0.122 0.000 0.997 57 L CA -0.102 54.672 54.840 -0.110 0.000 0.838 57 L CB 1.264 43.232 42.059 -0.152 0.000 1.224 57 L HN 0.416 nan 8.230 nan 0.000 0.416 58 L N 5.768 126.930 121.223 -0.101 0.000 2.375 58 L HA 0.834 5.175 4.340 0.002 0.000 0.271 58 L C -0.238 176.589 176.870 -0.070 0.000 1.107 58 L CA -0.962 53.825 54.840 -0.088 0.000 0.806 58 L CB 1.534 43.544 42.059 -0.082 0.000 1.146 58 L HN 0.552 nan 8.230 nan 0.000 0.447 59 V N -0.694 119.200 119.914 -0.034 0.000 3.012 59 V HA 0.830 4.951 4.120 0.002 0.000 0.307 59 V C -0.466 175.661 176.094 0.055 0.000 1.166 59 V CA -0.878 61.430 62.300 0.014 0.000 0.974 59 V CB 1.242 33.092 31.823 0.046 0.000 1.040 59 V HN 1.151 nan 8.190 nan 0.000 0.428 60 C N 1.314 120.654 119.300 0.067 0.000 3.276 60 C HA 0.766 5.227 4.460 0.002 0.000 0.370 60 C C 1.150 176.183 174.990 0.072 0.000 1.624 60 C CA 0.199 59.261 59.018 0.072 0.000 1.179 60 C CB 1.067 28.836 27.740 0.048 0.000 1.909 60 C HN 1.041 nan 8.230 nan 0.000 0.434 61 E N 1.036 121.273 120.200 0.061 0.000 2.007 61 E HA -0.095 4.256 4.350 0.002 0.000 0.203 61 E C 1.591 178.217 176.600 0.043 0.000 1.020 61 E CA 2.028 58.458 56.400 0.051 0.000 0.845 61 E CB -0.115 29.611 29.700 0.042 0.000 0.779 61 E HN 0.718 nan 8.360 nan 0.000 0.466 62 K N -1.773 118.648 120.400 0.035 0.000 2.374 62 K HA 0.258 4.579 4.320 0.002 0.000 0.196 62 K C 0.665 177.281 176.600 0.027 0.000 1.023 62 K CA 0.502 56.806 56.287 0.029 0.000 1.103 62 K CB 0.939 33.453 32.500 0.023 0.000 0.848 62 K HN 0.357 nan 8.250 nan 0.000 0.528 63 G N 1.217 110.034 108.800 0.028 0.000 2.175 63 G HA2 -0.271 3.690 3.960 0.002 0.000 0.244 63 G HA3 -0.271 3.690 3.960 0.002 0.000 0.244 63 G C 0.678 175.587 174.900 0.015 0.000 0.982 63 G CA 0.143 45.255 45.100 0.021 0.000 0.641 63 G HN 0.175 nan 8.290 nan 0.000 0.527 64 L N -0.015 121.219 121.223 0.018 0.000 2.022 64 L HA 0.203 4.544 4.340 0.002 0.000 0.204 64 L C 3.046 179.926 176.870 0.017 0.000 1.076 64 L CA 1.364 56.214 54.840 0.017 0.000 0.749 64 L CB -0.731 41.339 42.059 0.018 0.000 0.903 64 L HN 0.242 nan 8.230 nan 0.000 0.439 65 L N 0.074 121.308 121.223 0.018 0.000 1.990 65 L HA -0.220 4.121 4.340 0.002 0.000 0.213 65 L C 2.875 179.748 176.870 0.005 0.000 1.072 65 L CA 1.796 56.644 54.840 0.013 0.000 0.755 65 L CB -1.170 40.895 42.059 0.011 0.000 0.889 65 L HN 0.433 nan 8.230 nan 0.000 0.432 66 S N -0.752 114.947 115.700 -0.001 0.000 2.440 66 S HA -0.292 4.179 4.470 0.002 0.000 0.238 66 S C 1.895 176.489 174.600 -0.010 0.000 1.010 66 S CA 1.458 59.648 58.200 -0.015 0.000 0.972 66 S CB -0.423 62.768 63.200 -0.015 0.000 0.774 66 S HN 0.494 nan 8.310 nan 0.000 0.501 67 Q N 0.332 120.134 119.800 0.003 0.000 2.245 67 Q HA 0.043 4.384 4.340 0.002 0.000 0.201 67 Q C 1.847 177.857 176.000 0.017 0.000 0.955 67 Q CA 0.945 56.751 55.803 0.004 0.000 0.870 67 Q CB -0.030 28.710 28.738 0.005 0.000 0.945 67 Q HN 0.555 nan 8.270 nan 0.000 0.461 68 V N 0.129 120.068 119.914 0.041 0.000 2.300 68 V HA -0.115 4.006 4.120 0.002 0.000 0.241 68 V C 2.225 178.427 176.094 0.180 0.000 1.034 68 V CA 1.522 63.881 62.300 0.098 0.000 1.021 68 V CB -0.911 30.993 31.823 0.135 0.000 0.662 68 V HN 0.442 nan 8.190 nan 0.000 0.458 69 A N 0.202 123.091 122.820 0.116 0.000 2.032 69 A HA -0.190 4.131 4.320 0.002 0.000 0.221 69 A C 2.361 179.970 177.584 0.042 0.000 1.165 69 A CA 2.254 54.329 52.037 0.063 0.000 0.645 69 A CB -0.718 18.232 19.000 -0.084 0.000 0.807 69 A HN 0.591 nan 8.150 nan 0.000 0.453 70 A N -0.547 122.282 122.820 0.015 0.000 1.877 70 A HA -0.019 4.301 4.320 0.002 0.000 0.216 70 A C 2.111 179.704 177.584 0.015 0.000 1.186 70 A CA 1.663 53.696 52.037 -0.007 0.000 0.620 70 A CB -0.651 18.340 19.000 -0.014 0.000 0.822 70 A HN 0.645 nan 8.150 nan 0.000 0.443 71 L N -1.555 119.674 121.223 0.010 0.000 2.042 71 L HA -0.167 4.174 4.340 0.002 0.000 0.210 71 L C 2.306 179.148 176.870 -0.047 0.000 1.076 71 L CA 1.927 56.742 54.840 -0.043 0.000 0.749 71 L CB -0.811 41.184 42.059 -0.106 0.000 0.893 71 L HN 0.484 nan 8.230 nan 0.000 0.432 72 Y N -0.486 119.797 120.300 -0.029 0.000 2.049 72 Y HA -0.278 4.273 4.550 0.001 0.000 0.277 72 Y C 2.427 178.325 175.900 -0.004 0.000 1.143 72 Y CA 2.273 60.360 58.100 -0.021 0.000 1.115 72 Y CB -0.668 37.762 38.460 -0.049 0.000 0.975 72 Y HN 0.084 nan 8.280 nan 0.000 0.487 73 L N -0.308 120.983 121.223 0.114 0.000 2.127 73 L HA -0.229 4.112 4.340 0.002 0.000 0.211 73 L C 2.326 179.315 176.870 0.198 0.000 1.089 73 L CA 1.273 56.130 54.840 0.029 0.000 0.757 73 L CB -0.490 41.411 42.059 -0.264 0.000 0.899 73 L HN 0.309 nan 8.230 nan 0.000 0.434 74 E N 0.149 120.418 120.200 0.114 0.000 2.153 74 E HA -0.198 4.153 4.350 0.002 0.000 0.194 74 E C 2.294 178.950 176.600 0.093 0.000 0.988 74 E CA 1.236 57.696 56.400 0.101 0.000 0.811 74 E CB -0.018 29.706 29.700 0.039 0.000 0.746 74 E HN 0.520 nan 8.360 nan 0.000 0.466 75 A N 1.247 124.118 122.820 0.085 0.000 1.969 75 A HA -0.161 4.160 4.320 0.002 0.000 0.218 75 A C 1.628 179.268 177.584 0.094 0.000 1.169 75 A CA 1.002 53.077 52.037 0.062 0.000 0.635 75 A CB -0.252 18.771 19.000 0.038 0.000 0.810 75 A HN 0.134 nan 8.150 nan 0.000 0.445 76 E N -0.866 119.442 120.200 0.181 0.000 2.365 76 E HA 0.310 4.661 4.350 0.002 0.000 0.188 76 E C 0.826 177.440 176.600 0.024 0.000 1.102 76 E CA 0.169 56.676 56.400 0.180 0.000 0.927 76 E CB -0.359 29.579 29.700 0.397 0.000 1.073 76 E HN 0.693 nan 8.360 nan 0.000 0.467 77 G N 0.895 109.702 108.800 0.012 0.000 2.176 77 G HA2 -0.308 3.653 3.960 0.002 0.000 0.252 77 G HA3 -0.308 3.653 3.960 0.002 0.000 0.252 77 G C -0.393 174.418 174.900 -0.148 0.000 1.024 77 G CA -0.039 45.012 45.100 -0.081 0.000 0.755 77 G HN 0.277 nan 8.290 nan 0.000 0.507 78 Y N -0.302 120.007 120.300 0.016 0.000 2.352 78 Y HA 0.524 5.074 4.550 0.001 0.000 0.326 78 Y C 0.871 176.767 175.900 -0.006 0.000 1.166 78 Y CA -0.815 57.288 58.100 0.007 0.000 1.182 78 Y CB 1.326 39.786 38.460 0.001 0.000 1.216 78 Y HN 0.168 nan 8.280 nan 0.000 0.474 79 E N 2.485 122.786 120.200 0.169 0.000 2.206 79 E HA 0.529 4.880 4.350 0.002 0.000 0.244 79 E C -0.985 175.655 176.600 0.067 0.000 1.055 79 E CA -0.344 56.106 56.400 0.083 0.000 0.970 79 E CB -0.130 29.599 29.700 0.049 0.000 1.256 79 E HN 0.733 nan 8.360 nan 0.000 0.456 83 L N 4.251 125.445 121.223 -0.049 0.000 2.485 83 L HA 0.460 4.801 4.340 0.002 0.000 0.279 83 L C 0.513 177.380 176.870 -0.005 0.000 1.124 83 L CA 0.491 55.309 54.840 -0.038 0.000 0.888 83 L CB 0.107 42.141 42.059 -0.041 0.000 1.217 83 L HN 0.801 nan 8.230 nan 0.000 0.464 84 E N 4.342 124.541 120.200 -0.003 0.000 2.414 84 E HA 0.334 4.685 4.350 0.002 0.000 0.263 84 E C 1.158 177.769 176.600 0.018 0.000 1.000 84 E CA 0.813 57.217 56.400 0.006 0.000 0.914 84 E CB 0.315 30.017 29.700 0.004 0.000 0.948 84 E HN 0.956 nan 8.360 nan 0.000 0.444 85 G N 2.665 111.477 108.800 0.019 0.000 2.225 85 G HA2 -0.271 3.690 3.960 0.002 0.000 0.254 85 G HA3 -0.271 3.690 3.960 0.002 0.000 0.254 85 G C 0.760 175.680 174.900 0.034 0.000 0.988 85 G CA 0.160 45.275 45.100 0.025 0.000 0.625 85 G HN 1.548 nan 8.290 nan 0.000 0.527 86 G N -0.867 107.956 108.800 0.038 0.000 2.593 86 G HA2 -0.108 3.853 3.960 0.002 0.000 0.237 86 G HA3 -0.108 3.853 3.960 0.002 0.000 0.237 86 G C 0.852 175.800 174.900 0.081 0.000 1.312 86 G CA 0.356 45.488 45.100 0.052 0.000 0.896 86 G HN 1.151 nan 8.290 nan 0.000 0.574 87 L N -0.291 120.987 121.223 0.093 0.000 2.102 87 L HA 0.049 4.389 4.340 0.002 0.000 0.202 87 L C 3.141 180.050 176.870 0.065 0.000 1.076 87 L CA 1.705 56.611 54.840 0.111 0.000 0.761 87 L CB -0.589 41.535 42.059 0.108 0.000 0.921 87 L HN 0.717 nan 8.230 nan 0.000 0.444 88 Q N 0.278 120.106 119.800 0.046 0.000 2.197 88 Q HA -0.135 4.206 4.340 0.002 0.000 0.207 88 Q C 0.927 176.944 176.000 0.029 0.000 0.984 88 Q CA 1.247 57.068 55.803 0.029 0.000 0.869 88 Q CB -0.168 28.584 28.738 0.024 0.000 0.906 88 Q HN 0.537 nan 8.270 nan 0.000 0.426 89 A N 0.000 122.842 122.820 0.037 0.000 2.254 89 A HA 0.000 4.321 4.320 0.002 0.000 0.244 89 A CA 0.000 52.057 52.037 0.033 0.000 0.836 89 A CB 0.000 19.018 19.000 0.030 0.000 0.831 89 A HN 0.000 nan 8.150 nan 0.000 0.486