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 2xqd_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.000 4 S C 0.000 174.544 174.600 -0.094 0.000 0.000 4 S CA 0.000 58.142 58.200 -0.097 0.000 0.000 4 S CB 0.000 63.165 63.200 -0.058 0.000 0.000 5 L N 2.193 123.346 121.223 -0.117 0.000 2.257 5 L HA 0.149 4.489 4.340 -0.000 0.000 0.208 5 L C 1.551 178.398 176.870 -0.039 0.000 1.157 5 L CA 0.797 55.592 54.840 -0.076 0.000 0.836 5 L CB 0.043 42.069 42.059 -0.054 0.000 1.175 5 L HN 0.666 nan 8.230 nan 0.000 0.589 6 K N -1.377 119.010 120.400 -0.021 0.000 2.473 6 K HA 0.131 4.451 4.320 -0.000 0.000 0.183 6 K C -0.239 176.359 176.600 -0.003 0.000 1.854 6 K CA -0.034 56.246 56.287 -0.012 0.000 1.084 6 K CB 0.459 32.950 32.500 -0.015 0.000 1.684 6 K HN 0.205 nan 8.250 nan 0.000 0.565 7 K N 1.085 121.485 120.400 0.001 0.000 2.865 7 K HA 0.621 4.941 4.320 -0.000 0.000 0.215 7 K C -0.518 176.092 176.600 0.017 0.000 1.120 7 K CA 0.583 56.874 56.287 0.008 0.000 1.037 7 K CB 1.351 33.854 32.500 0.005 0.000 1.233 7 K HN 0.548 nan 8.250 nan 0.000 0.577 8 G N -0.854 107.961 108.800 0.025 0.000 2.325 8 G HA2 0.204 4.164 3.960 -0.000 0.000 0.285 8 G HA3 0.204 4.164 3.960 -0.000 0.000 0.285 8 G C -1.764 173.174 174.900 0.063 0.000 1.303 8 G CA -0.578 44.547 45.100 0.042 0.000 0.970 8 G HN 0.225 nan 8.290 nan 0.000 0.490 9 V N 0.955 120.930 119.914 0.102 0.000 2.777 9 V HA 0.269 4.389 4.120 -0.000 0.000 0.267 9 V C 0.657 176.897 176.094 0.243 0.000 1.031 9 V CA 0.104 62.504 62.300 0.167 0.000 0.921 9 V CB 0.997 32.884 31.823 0.106 0.000 1.055 9 V HN 1.719 nan 8.190 nan 0.000 0.485 10 F N 3.440 123.394 119.950 0.005 0.000 2.591 10 F HA -0.008 4.519 4.527 -0.000 0.000 0.291 10 F C 0.763 176.563 175.800 0.000 0.000 1.184 10 F CA 0.562 58.566 58.000 0.006 0.000 1.498 10 F CB -0.890 38.119 39.000 0.015 0.000 1.122 10 F HN 0.292 nan 8.300 nan 0.000 0.624 11 V N 3.171 123.013 119.914 -0.120 0.000 2.420 11 V HA -0.005 4.115 4.120 -0.000 0.000 0.274 11 V C 0.321 176.306 176.094 -0.182 0.000 1.003 11 V CA -0.340 61.810 62.300 -0.250 0.000 1.092 11 V CB -0.907 30.829 31.823 -0.145 0.000 1.002 11 V HN 0.253 nan 8.190 nan 0.000 0.473 12 D N 5.191 125.447 120.400 -0.240 0.000 2.474 12 D HA -0.029 4.611 4.640 -0.000 0.000 0.232 12 D C 1.035 177.193 176.300 -0.236 0.000 1.177 12 D CA 0.413 54.283 54.000 -0.217 0.000 0.876 12 D CB 0.672 41.283 40.800 -0.314 0.000 1.208 12 D HN 0.659 nan 8.370 nan 0.000 0.464 13 D N -0.073 120.235 120.400 -0.153 0.000 2.085 13 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 13 D C 1.772 178.008 176.300 -0.106 0.000 0.981 13 D CA 0.821 54.764 54.000 -0.095 0.000 0.834 13 D CB -0.323 40.469 40.800 -0.014 0.000 0.992 13 D HN 0.662 nan 8.370 nan 0.000 0.457 14 H N 0.756 119.823 119.070 -0.005 0.000 2.550 14 H HA -0.108 4.448 4.556 -0.000 0.000 0.292 14 H C 1.893 177.215 175.328 -0.009 0.000 1.072 14 H CA 0.346 56.392 56.048 -0.002 0.000 1.217 14 H CB -0.147 29.621 29.762 0.010 0.000 1.355 14 H HN 0.127 nan 8.280 nan 0.000 0.586 15 L N 0.724 121.769 121.223 -0.296 0.000 2.071 15 L HA -0.056 4.284 4.340 -0.000 0.000 0.201 15 L C 2.460 179.264 176.870 -0.110 0.000 1.076 15 L CA 0.835 55.566 54.840 -0.182 0.000 0.755 15 L CB -0.590 41.309 42.059 -0.268 0.000 0.915 15 L HN 0.254 nan 8.230 nan 0.000 0.445 16 L N 0.238 121.393 121.223 -0.115 0.000 2.042 16 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 16 L C 2.341 179.175 176.870 -0.060 0.000 1.076 16 L CA 1.454 56.241 54.840 -0.089 0.000 0.749 16 L CB -0.953 41.063 42.059 -0.070 0.000 0.893 16 L HN 0.334 nan 8.230 nan 0.000 0.432 17 E N 0.157 120.337 120.200 -0.034 0.000 2.492 17 E HA -0.265 4.085 4.350 -0.000 0.000 0.204 17 E C 1.624 178.218 176.600 -0.010 0.000 1.073 17 E CA 0.778 57.172 56.400 -0.010 0.000 0.887 17 E CB 0.176 29.886 29.700 0.017 0.000 0.813 17 E HN 0.259 nan 8.360 nan 0.000 0.562 18 K N -1.424 118.957 120.400 -0.030 0.000 2.562 18 K HA 0.105 4.425 4.320 -0.000 0.000 0.218 18 K C 1.018 177.564 176.600 -0.090 0.000 1.374 18 K CA 0.213 56.478 56.287 -0.036 0.000 0.996 18 K CB 0.565 33.060 32.500 -0.009 0.000 1.127 18 K HN -0.004 nan 8.250 nan 0.000 0.603 19 V N 0.883 120.713 119.914 -0.140 0.000 3.263 19 V HA 0.149 4.269 4.120 -0.000 0.000 0.248 19 V C 1.750 177.732 176.094 -0.186 0.000 1.145 19 V CA 0.684 62.816 62.300 -0.280 0.000 1.107 19 V CB 0.030 31.642 31.823 -0.351 0.000 0.797 19 V HN 0.157 nan 8.190 nan 0.000 0.467 20 L N 0.576 121.743 121.223 -0.093 0.000 2.209 20 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 20 L C 2.557 179.420 176.870 -0.012 0.000 1.094 20 L CA 1.496 56.314 54.840 -0.037 0.000 0.790 20 L CB -0.208 41.833 42.059 -0.030 0.000 0.932 20 L HN 0.525 nan 8.230 nan 0.000 0.447 21 E N -0.314 119.876 120.200 -0.017 0.000 2.299 21 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 21 E C 2.070 178.675 176.600 0.009 0.000 0.998 21 E CA 0.521 56.919 56.400 -0.003 0.000 0.851 21 E CB 0.009 29.706 29.700 -0.005 0.000 0.795 21 E HN 0.262 nan 8.360 nan 0.000 0.492 22 L N 1.214 122.443 121.223 0.010 0.000 2.477 22 L HA 0.158 4.498 4.340 -0.000 0.000 0.220 22 L C 1.431 178.367 176.870 0.111 0.000 1.106 22 L CA 1.072 55.941 54.840 0.048 0.000 0.851 22 L CB -0.536 41.547 42.059 0.039 0.000 0.994 22 L HN 0.198 nan 8.230 nan 0.000 0.462 23 N N 0.499 119.260 118.700 0.101 0.000 2.422 23 N HA 0.004 4.744 4.740 -0.000 0.000 0.181 23 N C 1.030 176.578 175.510 0.063 0.000 1.080 23 N CA 0.816 53.953 53.050 0.146 0.000 0.893 23 N CB 0.193 38.768 38.487 0.146 0.000 0.973 23 N HN 0.211 nan 8.380 nan 0.000 0.456 24 A N -0.351 122.492 122.820 0.038 0.000 2.797 24 A HA 0.379 4.699 4.320 -0.000 0.000 0.287 24 A C 0.808 178.401 177.584 0.015 0.000 1.369 24 A CA -0.189 51.861 52.037 0.021 0.000 0.968 24 A CB -0.173 18.834 19.000 0.013 0.000 1.069 24 A HN 0.304 nan 8.150 nan 0.000 0.571 25 K N -1.927 118.483 120.400 0.017 0.000 2.183 25 K HA 0.182 4.502 4.320 -0.000 0.000 0.145 25 K C 0.534 177.134 176.600 0.000 0.000 2.020 25 K CA 0.412 56.704 56.287 0.008 0.000 1.116 25 K CB 0.430 32.935 32.500 0.010 0.000 2.056 25 K HN 1.024 nan 8.250 nan 0.000 0.480 26 G N 2.845 111.646 108.800 0.002 0.000 2.473 26 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.289 26 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.289 26 G C -0.380 174.501 174.900 -0.033 0.000 1.084 26 G CA 0.608 45.689 45.100 -0.032 0.000 1.215 26 G HN 0.167 nan 8.290 nan 0.000 0.527 27 E N 0.253 120.446 120.200 -0.011 0.000 3.232 27 E HA 0.656 5.006 4.350 -0.000 0.000 0.248 27 E C 1.461 178.047 176.600 -0.024 0.000 1.048 27 E CA -0.700 55.694 56.400 -0.009 0.000 1.204 27 E CB 0.338 30.046 29.700 0.014 0.000 1.535 27 E HN 0.210 nan 8.360 nan 0.000 0.567 28 K N 0.462 120.858 120.400 -0.008 0.000 2.722 28 K HA 0.004 4.324 4.320 -0.000 0.000 0.298 28 K C 0.986 177.584 176.600 -0.004 0.000 1.093 28 K CA 0.669 56.947 56.287 -0.015 0.000 0.935 28 K CB -0.104 32.392 32.500 -0.007 0.000 1.038 28 K HN 0.316 nan 8.250 nan 0.000 0.465 29 R N -0.882 119.613 120.500 -0.008 0.000 2.725 29 R HA 0.260 4.600 4.340 -0.000 0.000 0.207 29 R C 0.416 176.707 176.300 -0.015 0.000 0.924 29 R CA -0.237 55.861 56.100 -0.003 0.000 1.098 29 R CB -0.658 29.593 30.300 -0.082 0.000 1.602 29 R HN 0.324 nan 8.270 nan 0.000 0.615 30 L N 3.475 124.684 121.223 -0.023 0.000 2.894 30 L HA 0.031 4.371 4.340 -0.000 0.000 0.286 30 L C -0.494 176.346 176.870 -0.051 0.000 1.077 30 L CA 0.918 55.735 54.840 -0.038 0.000 1.070 30 L CB -0.003 42.037 42.059 -0.031 0.000 1.470 30 L HN 0.367 nan 8.230 nan 0.000 0.452 31 I N 5.558 126.084 120.570 -0.073 0.000 2.714 31 I HA 0.189 4.359 4.170 -0.000 0.000 0.274 31 I C -0.312 175.725 176.117 -0.133 0.000 1.261 31 I CA -0.741 60.508 61.300 -0.086 0.000 1.008 31 I CB 0.235 38.192 38.000 -0.071 0.000 1.289 31 I HN 0.513 nan 8.210 nan 0.000 0.529 32 K N 3.478 123.740 120.400 -0.231 0.000 2.380 32 K HA 0.299 4.619 4.320 -0.000 0.000 0.267 32 K C -0.030 176.397 176.600 -0.287 0.000 0.990 32 K CA 0.291 56.298 56.287 -0.467 0.000 0.946 32 K CB 0.923 32.892 32.500 -0.885 0.000 0.937 32 K HN 0.465 nan 8.250 nan 0.000 0.491 33 T N 0.214 114.589 114.554 -0.299 0.000 2.827 33 T HA 0.240 4.590 4.350 -0.000 0.000 0.328 33 T C -0.954 173.695 174.700 -0.085 0.000 1.598 33 T CA -0.722 61.367 62.100 -0.019 0.000 1.043 33 T CB 0.578 69.491 68.868 0.075 0.000 1.447 33 T HN 0.704 nan 8.240 nan 0.000 0.491 34 W N 1.488 122.893 121.300 0.175 0.000 2.998 34 W HA 0.237 4.896 4.660 -0.000 0.000 0.336 34 W C 1.604 178.213 176.519 0.151 0.000 1.112 34 W CA -0.334 57.097 57.345 0.143 0.000 1.682 34 W CB 0.471 29.950 29.460 0.033 0.000 1.065 34 W HN 0.633 nan 8.180 nan 0.000 0.570 35 S N 2.316 118.219 115.700 0.338 0.000 3.593 35 S HA -0.020 4.450 4.470 -0.000 0.000 0.224 35 S C 1.598 176.235 174.600 0.062 0.000 1.333 35 S CA -0.119 58.187 58.200 0.176 0.000 1.164 35 S CB -0.579 62.648 63.200 0.045 0.000 1.281 35 S HN 0.319 nan 8.310 nan 0.000 0.457 36 R N 0.875 121.440 120.500 0.108 0.000 2.377 36 R HA -0.040 4.300 4.340 -0.000 0.000 0.207 36 R C 0.712 177.032 176.300 0.033 0.000 1.075 36 R CA 0.713 56.857 56.100 0.073 0.000 1.035 36 R CB -0.498 29.864 30.300 0.103 0.000 0.857 36 R HN 0.360 nan 8.270 nan 0.000 0.475 37 R N 0.894 121.390 120.500 -0.006 0.000 3.534 37 R HA 0.216 4.556 4.340 -0.000 0.000 0.312 37 R C -0.948 174.915 176.300 -0.729 0.000 1.419 37 R CA -0.372 55.698 56.100 -0.050 0.000 1.262 37 R CB 0.240 30.637 30.300 0.162 0.000 1.437 37 R HN 0.178 nan 8.270 nan 0.000 0.627 38 S N -1.563 113.675 115.700 -0.769 0.000 2.668 38 S HA 0.338 4.808 4.470 -0.000 0.000 0.277 38 S C -0.305 173.950 174.600 -0.574 0.000 1.170 38 S CA -0.897 56.682 58.200 -1.033 0.000 0.994 38 S CB 1.404 64.296 63.200 -0.512 0.000 1.051 38 S HN 0.189 nan 8.310 nan 0.000 0.484 39 T N 3.546 117.818 114.554 -0.471 0.000 2.923 39 T HA 0.023 4.373 4.350 -0.000 0.000 0.309 39 T C 0.625 175.317 174.700 -0.014 0.000 1.059 39 T CA 0.433 62.533 62.100 -0.001 0.000 1.133 39 T CB -0.170 68.787 68.868 0.148 0.000 1.053 39 T HN 0.633 nan 8.240 nan 0.000 0.530 40 I N 3.125 123.733 120.570 0.063 0.000 2.588 40 I HA 0.094 4.264 4.170 -0.000 0.000 0.283 40 I C 0.431 176.561 176.117 0.022 0.000 1.119 40 I CA -0.357 60.971 61.300 0.047 0.000 1.419 40 I CB 0.754 38.813 38.000 0.098 0.000 1.394 40 I HN 0.376 nan 8.210 nan 0.000 0.562 41 V N 6.071 125.984 119.914 -0.003 0.000 2.385 41 V HA 0.347 4.467 4.120 -0.000 0.000 0.269 41 V C -2.298 173.800 176.094 0.008 0.000 1.043 41 V CA -2.348 59.949 62.300 -0.007 0.000 0.906 41 V CB 0.312 32.115 31.823 -0.033 0.000 0.995 41 V HN 0.570 nan 8.190 nan 0.000 0.467 42 P HA -0.047 nan 4.420 nan 0.000 0.264 42 P C 0.881 178.196 177.300 0.024 0.000 1.173 42 P CA 0.982 64.092 63.100 0.016 0.000 0.761 42 P CB 0.273 31.980 31.700 0.012 0.000 0.794 43 E N 1.165 121.380 120.200 0.024 0.000 3.991 43 E HA -0.321 4.029 4.350 -0.000 0.000 0.331 43 E C 0.773 177.409 176.600 0.059 0.000 0.628 43 E CA 1.109 57.526 56.400 0.028 0.000 1.192 43 E CB -0.857 28.857 29.700 0.024 0.000 1.683 43 E HN 0.236 nan 8.360 nan 0.000 0.416 44 M N 0.707 120.366 119.600 0.100 0.000 2.629 44 M HA -0.008 4.472 4.480 -0.000 0.000 0.257 44 M C 0.971 177.359 176.300 0.147 0.000 1.071 44 M CA 1.204 56.659 55.300 0.259 0.000 1.077 44 M CB -1.130 31.528 32.600 0.096 0.000 1.423 44 M HN 0.280 nan 8.290 nan 0.000 0.508 45 V N -0.522 119.415 119.914 0.037 0.000 2.625 45 V HA 0.351 4.471 4.120 -0.000 0.000 0.305 45 V C 1.240 177.286 176.094 -0.081 0.000 1.055 45 V CA 0.538 62.832 62.300 -0.011 0.000 1.209 45 V CB -0.850 30.974 31.823 0.002 0.000 0.877 45 V HN 0.739 nan 8.190 nan 0.000 0.489 46 G N 3.122 111.833 108.800 -0.149 0.000 2.784 46 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.204 46 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.204 46 G C 0.242 174.852 174.900 -0.484 0.000 1.300 46 G CA 0.154 45.063 45.100 -0.319 0.000 0.863 46 G HN 1.197 nan 8.290 nan 0.000 0.541 47 H N 1.861 120.769 119.070 -0.271 0.000 3.173 47 H HA 0.217 4.773 4.556 -0.000 0.000 0.311 47 H C 0.059 175.201 175.328 -0.311 0.000 0.972 47 H CA 1.559 57.465 56.048 -0.237 0.000 1.384 47 H CB 0.396 30.070 29.762 -0.145 0.000 1.349 47 H HN 0.223 nan 8.280 nan 0.000 0.582 48 T N 6.467 120.940 114.554 -0.135 0.000 2.929 48 T HA 0.283 4.633 4.350 -0.000 0.000 0.331 48 T C 0.451 175.112 174.700 -0.065 0.000 1.120 48 T CA -0.649 61.357 62.100 -0.157 0.000 0.973 48 T CB -0.371 68.403 68.868 -0.155 0.000 1.036 48 T HN 0.257 nan 8.240 nan 0.000 0.502 49 I N 2.286 122.825 120.570 -0.051 0.000 2.472 49 I HA 0.515 4.685 4.170 -0.000 0.000 0.290 49 I C 0.706 176.811 176.117 -0.021 0.000 1.016 49 I CA -0.760 60.514 61.300 -0.043 0.000 1.348 49 I CB 0.778 38.755 38.000 -0.038 0.000 1.417 49 I HN 0.512 nan 8.210 nan 0.000 0.521 50 A N 6.195 128.991 122.820 -0.040 0.000 2.880 50 A HA 0.592 4.912 4.320 -0.000 0.000 0.328 50 A C -0.073 177.542 177.584 0.052 0.000 1.440 50 A CA -0.575 51.458 52.037 -0.007 0.000 1.068 50 A CB -0.518 18.432 19.000 -0.083 0.000 1.163 50 A HN 0.504 nan 8.150 nan 0.000 0.510 51 V N 1.684 121.635 119.914 0.062 0.000 2.872 51 V HA -0.006 4.114 4.120 -0.000 0.000 0.307 51 V C 0.145 176.283 176.094 0.073 0.000 1.072 51 V CA 0.277 62.618 62.300 0.069 0.000 1.148 51 V CB 0.271 32.142 31.823 0.080 0.000 0.954 51 V HN 0.685 nan 8.190 nan 0.000 0.490 52 Y N 4.209 124.403 120.300 -0.178 0.000 2.387 52 Y HA 0.414 4.964 4.550 0.000 0.000 0.330 52 Y C 0.866 176.689 175.900 -0.128 0.000 1.133 52 Y CA -1.378 56.526 58.100 -0.326 0.000 1.152 52 Y CB 1.448 39.530 38.460 -0.631 0.000 1.215 52 Y HN 0.752 nan 8.280 nan 0.000 0.466 53 N N 1.675 120.058 118.700 -0.528 0.000 2.235 53 N HA 0.224 4.964 4.740 -0.000 0.000 0.231 53 N C 0.909 176.129 175.510 -0.484 0.000 1.177 53 N CA 0.315 53.152 53.050 -0.355 0.000 0.874 53 N CB 0.649 38.997 38.487 -0.231 0.000 1.097 53 N HN 0.941 nan 8.380 nan 0.000 0.518 54 G N 0.241 108.466 108.800 -0.958 0.000 2.199 54 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.254 54 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.254 54 G C 0.896 175.459 174.900 -0.562 0.000 0.982 54 G CA 0.886 45.680 45.100 -0.510 0.000 0.632 54 G HN 0.576 nan 8.290 nan 0.000 0.529 55 K N 0.353 120.280 120.400 -0.788 0.000 2.267 55 K HA 0.369 4.689 4.320 -0.000 0.000 0.213 55 K C 1.237 177.650 176.600 -0.312 0.000 1.060 55 K CA 1.490 57.553 56.287 -0.374 0.000 0.935 55 K CB 0.000 32.356 32.500 -0.240 0.000 1.096 55 K HN 0.737 nan 8.250 nan 0.000 0.468 56 Q N -1.368 118.173 119.800 -0.431 0.000 2.814 56 Q HA 0.287 4.627 4.340 -0.000 0.000 0.322 56 Q C -1.090 174.841 176.000 -0.114 0.000 0.888 56 Q CA -0.982 54.774 55.803 -0.079 0.000 0.768 56 Q CB 1.004 29.743 28.738 0.002 0.000 1.443 56 Q HN 0.104 nan 8.270 nan 0.000 0.497 57 H N 0.516 119.663 119.070 0.128 0.000 2.489 57 H HA 0.457 5.013 4.556 0.000 0.000 0.322 57 H C -0.230 175.096 175.328 -0.004 0.000 1.091 57 H CA -0.257 55.809 56.048 0.029 0.000 1.291 57 H CB 1.897 31.613 29.762 -0.077 0.000 1.436 57 H HN 0.513 nan 8.280 nan 0.000 0.480 58 V N 1.675 121.650 119.914 0.102 0.000 2.612 58 V HA 0.364 4.484 4.120 -0.000 0.000 0.301 58 V C -2.238 173.897 176.094 0.068 0.000 1.046 58 V CA -2.423 59.918 62.300 0.068 0.000 0.946 58 V CB 2.002 33.854 31.823 0.049 0.000 1.003 58 V HN 0.583 nan 8.190 nan 0.000 0.459 59 P HA 0.105 nan 4.420 nan 0.000 0.225 59 P C 0.027 177.382 177.300 0.091 0.000 1.768 59 P CA 0.117 63.258 63.100 0.069 0.000 0.943 59 P CB 0.428 32.169 31.700 0.069 0.000 1.936 60 V N 2.079 122.042 119.914 0.082 0.000 2.450 60 V HA -0.045 4.075 4.120 -0.000 0.000 0.281 60 V C 0.829 176.976 176.094 0.089 0.000 1.019 60 V CA 0.001 62.356 62.300 0.092 0.000 1.062 60 V CB -0.452 31.432 31.823 0.101 0.000 0.979 60 V HN 0.142 nan 8.190 nan 0.000 0.477 61 Y N 6.218 126.487 120.300 -0.052 0.000 3.116 61 Y HA 0.289 4.839 4.550 -0.000 0.000 0.208 61 Y C 0.962 176.808 175.900 -0.090 0.000 0.836 61 Y CA 1.690 59.754 58.100 -0.060 0.000 0.881 61 Y CB 0.313 38.733 38.460 -0.067 0.000 1.086 61 Y HN 0.585 nan 8.280 nan 0.000 0.556 62 I N 0.168 120.819 120.570 0.136 0.000 2.173 62 I HA 0.002 4.172 4.170 -0.000 0.000 0.207 62 I C -0.355 175.784 176.117 0.037 0.000 1.449 62 I CA 0.209 61.490 61.300 -0.030 0.000 1.290 62 I CB -0.773 37.183 38.000 -0.074 0.000 1.772 62 I HN 0.486 nan 8.210 nan 0.000 0.376 63 T N 1.866 116.436 114.554 0.026 0.000 2.750 63 T HA 0.192 4.542 4.350 -0.000 0.000 0.351 63 T C 1.382 176.086 174.700 0.006 0.000 1.082 63 T CA 1.030 63.151 62.100 0.035 0.000 1.022 63 T CB 0.549 69.414 68.868 -0.005 0.000 1.249 63 T HN 0.652 nan 8.240 nan 0.000 0.520 64 E N -0.006 120.204 120.200 0.016 0.000 2.190 64 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 64 E C 1.570 178.191 176.600 0.036 0.000 0.978 64 E CA 0.541 56.954 56.400 0.021 0.000 0.839 64 E CB -0.308 29.404 29.700 0.021 0.000 0.787 64 E HN 0.593 nan 8.360 nan 0.000 0.473 65 N N 1.802 120.529 118.700 0.045 0.000 2.573 65 N HA -0.051 4.689 4.740 -0.000 0.000 0.187 65 N C 0.922 176.541 175.510 0.181 0.000 1.107 65 N CA 1.041 54.145 53.050 0.090 0.000 0.918 65 N CB -0.128 38.411 38.487 0.086 0.000 0.966 65 N HN 0.435 nan 8.380 nan 0.000 0.448 66 M N -1.705 117.982 119.600 0.145 0.000 3.231 66 M HA 0.390 4.870 4.480 -0.000 0.000 0.231 66 M C -0.476 175.950 176.300 0.210 0.000 1.136 66 M CA -0.219 55.268 55.300 0.312 0.000 0.990 66 M CB 0.435 32.992 32.600 -0.072 0.000 1.291 66 M HN -0.231 nan 8.290 nan 0.000 0.565 67 V N 0.546 120.531 119.914 0.118 0.000 2.436 67 V HA 0.157 4.277 4.120 -0.000 0.000 0.240 67 V C 1.710 177.810 176.094 0.009 0.000 1.040 67 V CA 1.508 63.838 62.300 0.049 0.000 1.052 67 V CB -0.399 31.434 31.823 0.018 0.000 0.707 67 V HN 0.795 nan 8.190 nan 0.000 0.469 68 G N 1.594 110.317 108.800 -0.130 0.000 3.316 68 G HA2 0.335 4.295 3.960 -0.000 0.000 0.255 68 G HA3 0.335 4.295 3.960 -0.000 0.000 0.255 68 G C -0.162 174.482 174.900 -0.428 0.000 0.880 68 G CA 0.071 45.047 45.100 -0.208 0.000 1.956 68 G HN 0.455 nan 8.290 nan 0.000 0.634 69 H N 0.194 119.364 119.070 0.168 0.000 3.046 69 H HA 0.315 4.871 4.556 0.000 0.000 0.361 69 H C -0.512 174.949 175.328 0.222 0.000 1.235 69 H CA -0.814 55.358 56.048 0.207 0.000 1.146 69 H CB 1.985 31.953 29.762 0.343 0.000 1.859 69 H HN 0.109 nan 8.280 nan 0.000 0.548 70 K N 2.222 122.828 120.400 0.343 0.000 2.144 70 K HA 0.233 4.553 4.320 -0.000 0.000 0.270 70 K C 1.503 178.240 176.600 0.230 0.000 1.005 70 K CA -0.609 55.835 56.287 0.262 0.000 0.932 70 K CB 1.658 34.349 32.500 0.318 0.000 1.021 70 K HN 0.459 nan 8.250 nan 0.000 0.462 71 L N 1.418 122.735 121.223 0.157 0.000 1.957 71 L HA -0.294 4.046 4.340 -0.000 0.000 0.228 71 L C 2.292 179.278 176.870 0.192 0.000 1.086 71 L CA 2.211 57.165 54.840 0.190 0.000 0.796 71 L CB -0.920 41.184 42.059 0.076 0.000 0.900 71 L HN 1.017 nan 8.230 nan 0.000 0.439 72 G N -0.927 107.934 108.800 0.101 0.000 2.626 72 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.224 72 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.224 72 G C 1.278 176.156 174.900 -0.037 0.000 1.095 72 G CA 1.127 46.260 45.100 0.054 0.000 0.738 72 G HN 0.532 nan 8.290 nan 0.000 0.600 73 E N -0.741 119.380 120.200 -0.132 0.000 2.393 73 E HA -0.110 4.240 4.350 -0.000 0.000 0.201 73 E C 0.593 176.704 176.600 -0.816 0.000 1.025 73 E CA 0.505 56.620 56.400 -0.474 0.000 0.856 73 E CB -0.147 29.155 29.700 -0.663 0.000 0.771 73 E HN 0.643 nan 8.360 nan 0.000 0.526 74 F N -0.879 119.070 119.950 -0.003 0.000 2.764 74 F HA 0.351 4.878 4.527 0.000 0.000 0.310 74 F C 0.187 175.985 175.800 -0.002 0.000 1.124 74 F CA -0.354 57.642 58.000 -0.007 0.000 1.252 74 F CB 1.228 40.232 39.000 0.006 0.000 1.010 74 F HN -0.196 nan 8.300 nan 0.000 0.518 75 A N 1.742 124.595 122.820 0.055 0.000 3.127 75 A HA 0.484 4.804 4.320 -0.000 0.000 0.319 75 A C -2.625 174.948 177.584 -0.018 0.000 1.104 75 A CA -1.256 50.801 52.037 0.033 0.000 0.802 75 A CB -0.081 18.941 19.000 0.037 0.000 1.193 75 A HN -0.053 nan 8.150 nan 0.000 0.479 76 P HA -0.028 nan 4.420 nan 0.000 0.262 76 P C 0.781 178.054 177.300 -0.044 0.000 1.182 76 P CA 0.648 63.724 63.100 -0.040 0.000 0.761 76 P CB 1.224 32.904 31.700 -0.033 0.000 0.795 77 T N 2.962 117.490 114.554 -0.044 0.000 2.976 77 T HA 0.039 4.389 4.350 -0.000 0.000 0.257 77 T C 0.821 175.498 174.700 -0.037 0.000 1.051 77 T CA 0.466 62.537 62.100 -0.048 0.000 1.141 77 T CB 0.057 68.903 68.868 -0.036 0.000 0.881 77 T HN 0.372 nan 8.240 nan 0.000 0.461 78 R N 1.971 122.459 120.500 -0.020 0.000 2.346 78 R HA 0.428 4.768 4.340 -0.000 0.000 0.311 78 R C -0.627 175.684 176.300 0.019 0.000 0.983 78 R CA -0.387 55.712 56.100 -0.001 0.000 0.880 78 R CB 1.320 31.624 30.300 0.007 0.000 1.100 78 R HN 0.124 nan 8.270 nan 0.000 0.453 79 T N 3.538 118.112 114.554 0.033 0.000 2.799 79 T HA 0.070 4.420 4.350 -0.000 0.000 0.296 79 T C -0.631 174.173 174.700 0.175 0.000 0.947 79 T CA 0.658 62.799 62.100 0.069 0.000 1.141 79 T CB -0.139 68.755 68.868 0.044 0.000 0.891 79 T HN 0.611 nan 8.240 nan 0.000 0.533 80 Y N 3.373 123.662 120.300 -0.018 0.000 3.333 80 Y HA -0.168 4.382 4.550 0.000 0.000 0.215 80 Y C 0.100 175.991 175.900 -0.015 0.000 2.205 80 Y CA -0.799 57.293 58.100 -0.014 0.000 1.593 80 Y CB -1.272 37.181 38.460 -0.012 0.000 1.787 80 Y HN 0.601 nan 8.280 nan 0.000 0.462 81 R N 0.000 120.417 120.500 -0.138 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 55.997 56.100 -0.171 0.000 0.921 81 R CB 0.000 30.242 30.300 -0.096 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535