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 2dj6_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKSRIIVRTS FDAAHXXXXX XXXXXVHGHT FFLEVAIEGE IKNGYVMDFL DATA SEQUENCE ELRKIVEEIT KELDHRNLNN IFENPTTENI ALWIGERIRD KLPPYVKLKR DATA SEQUENCE VVLWEGKDNG VELEW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 2.126 122.540 120.400 0.023 0.000 2.203 2 K HA 0.780 5.102 4.320 0.003 0.000 0.251 2 K C -0.624 175.995 176.600 0.033 0.000 0.944 2 K CA -0.607 55.697 56.287 0.028 0.000 0.829 2 K CB 2.228 34.749 32.500 0.035 0.000 1.125 2 K HN 0.732 nan 8.250 nan 0.000 0.430 3 S N 2.056 117.777 115.700 0.034 0.000 2.538 3 S HA 0.697 5.169 4.470 0.003 0.000 0.288 3 S C -0.805 173.824 174.600 0.049 0.000 1.108 3 S CA -1.124 57.099 58.200 0.039 0.000 0.971 3 S CB 1.857 65.074 63.200 0.028 0.000 1.041 3 S HN 0.615 nan 8.310 nan 0.000 0.483 4 R N 0.843 121.382 120.500 0.064 0.000 2.774 4 R HA 0.692 5.033 4.340 0.003 0.000 0.272 4 R C -0.842 175.518 176.300 0.100 0.000 1.000 4 R CA -0.827 55.319 56.100 0.077 0.000 0.906 4 R CB 1.646 31.999 30.300 0.088 0.000 1.227 4 R HN 0.877 nan 8.270 nan 0.000 0.468 5 I N -1.005 119.631 120.570 0.111 0.000 2.562 5 I HA 0.662 4.834 4.170 0.003 0.000 0.301 5 I C -0.719 175.540 176.117 0.238 0.000 1.003 5 I CA -0.916 60.500 61.300 0.193 0.000 1.127 5 I CB 1.615 39.652 38.000 0.062 0.000 1.304 5 I HN 0.424 nan 8.210 nan 0.000 0.446 6 I N 5.398 126.156 120.570 0.314 0.000 2.545 6 I HA 0.568 4.740 4.170 0.003 0.000 0.292 6 I C -0.591 175.638 176.117 0.187 0.000 1.040 6 I CA -1.111 60.317 61.300 0.214 0.000 1.068 6 I CB 2.195 40.288 38.000 0.154 0.000 1.251 6 I HN 0.548 nan 8.210 nan 0.000 0.424 7 V N 2.538 122.546 119.914 0.156 0.000 2.656 7 V HA 0.687 4.809 4.120 0.003 0.000 0.307 7 V C -0.645 175.518 176.094 0.115 0.000 1.051 7 V CA -0.765 61.601 62.300 0.109 0.000 0.893 7 V CB 1.935 33.839 31.823 0.135 0.000 0.999 7 V HN 0.750 nan 8.190 nan 0.000 0.426 8 R N 1.671 122.226 120.500 0.092 0.000 2.670 8 R HA 0.854 5.196 4.340 0.003 0.000 0.289 8 R C -0.577 175.803 176.300 0.134 0.000 0.965 8 R CA -0.376 55.803 56.100 0.133 0.000 0.899 8 R CB 2.254 32.624 30.300 0.118 0.000 1.173 8 R HN 1.002 nan 8.270 nan 0.000 0.456 9 T N -0.345 114.315 114.554 0.177 0.000 2.762 9 T HA 0.504 4.855 4.350 0.003 0.000 0.301 9 T C -1.558 173.244 174.700 0.171 0.000 1.299 9 T CA -0.483 61.716 62.100 0.165 0.000 1.005 9 T CB 1.853 70.823 68.868 0.170 0.000 1.377 9 T HN 0.454 nan 8.240 nan 0.000 0.504 10 S N 0.704 116.475 115.700 0.119 0.000 2.588 10 S HA 0.911 5.383 4.470 0.003 0.000 0.275 10 S C -1.856 172.800 174.600 0.093 0.000 1.130 10 S CA -0.698 57.471 58.200 -0.052 0.000 0.855 10 S CB 0.948 63.994 63.200 -0.256 0.000 1.116 10 S HN 0.843 nan 8.310 nan 0.000 0.472 11 F N 0.174 120.104 119.950 -0.033 0.000 2.668 11 F HA 0.776 5.304 4.527 0.002 0.000 0.309 11 F C -1.546 174.305 175.800 0.084 0.000 1.117 11 F CA -1.043 56.978 58.000 0.035 0.000 0.951 11 F CB 0.588 39.619 39.000 0.052 0.000 1.323 11 F HN 0.378 nan 8.300 nan 0.000 0.451 12 D N 1.279 121.884 120.400 0.341 0.000 2.192 12 D HA 0.784 5.426 4.640 0.003 0.000 0.246 12 D C -0.850 175.666 176.300 0.360 0.000 1.042 12 D CA -0.147 53.991 54.000 0.231 0.000 0.847 12 D CB 1.987 42.845 40.800 0.097 0.000 1.186 12 D HN 1.005 nan 8.370 nan 0.000 0.461 13 A N 0.770 123.797 122.820 0.345 0.000 2.610 13 A HA 0.869 5.191 4.320 0.003 0.000 0.291 13 A C -1.593 176.104 177.584 0.187 0.000 1.086 13 A CA -0.670 51.528 52.037 0.268 0.000 0.677 13 A CB 1.452 20.603 19.000 0.251 0.000 1.278 13 A HN 0.591 nan 8.150 nan 0.000 0.414 14 A N 0.424 123.304 122.820 0.100 0.000 2.380 14 A HA 1.035 5.357 4.320 0.003 0.000 0.315 14 A C -0.496 177.210 177.584 0.203 0.000 1.101 14 A CA 0.200 52.283 52.037 0.077 0.000 0.771 14 A CB 0.809 19.833 19.000 0.040 0.000 1.287 14 A HN 2.253 nan 8.150 nan 0.000 0.436 27 H N 3.216 122.285 119.070 -0.002 0.000 2.237 27 H HA 0.593 5.151 4.556 0.003 0.000 0.187 27 H C 0.628 175.802 175.328 -0.256 0.000 0.879 27 H CA 1.191 57.175 56.048 -0.107 0.000 0.932 27 H CB 1.419 31.136 29.762 -0.075 0.000 1.159 27 H HN 2.482 nan 8.280 nan 0.000 0.388 28 G N 0.921 109.472 108.800 -0.415 0.000 3.209 28 G HA2 0.049 4.011 3.960 0.003 0.000 0.686 28 G HA3 0.049 4.011 3.960 0.003 0.000 0.686 28 G C -1.507 172.885 174.900 -0.847 0.000 1.065 28 G CA -0.144 44.684 45.100 -0.454 0.000 0.812 28 G HN 0.699 nan 8.290 nan 0.000 0.573 29 H N -0.288 118.688 119.070 -0.157 0.000 3.008 29 H HA 0.742 5.301 4.556 0.005 0.000 0.354 29 H C -0.232 174.905 175.328 -0.319 0.000 1.252 29 H CA -0.491 55.360 56.048 -0.329 0.000 1.117 29 H CB 1.881 31.290 29.762 -0.589 0.000 1.857 29 H HN 0.503 nan 8.280 nan 0.000 0.547 30 T N 2.141 116.548 114.554 -0.245 0.000 2.744 30 T HA 0.325 4.676 4.350 0.003 0.000 0.291 30 T C -0.752 173.560 174.700 -0.648 0.000 0.957 30 T CA -0.401 61.474 62.100 -0.375 0.000 1.002 30 T CB -0.124 68.525 68.868 -0.366 0.000 0.919 30 T HN 0.181 nan 8.240 nan 0.000 0.468 31 F N 2.777 122.273 119.950 -0.756 0.000 2.421 31 F HA 0.561 5.088 4.527 0.000 0.000 0.337 31 F C -0.183 175.124 175.800 -0.823 0.000 1.105 31 F CA -1.044 56.500 58.000 -0.760 0.000 1.049 31 F CB 0.964 39.207 39.000 -1.261 0.000 1.139 31 F HN 0.467 nan 8.300 nan 0.000 0.479 32 F N 4.386 124.359 119.950 0.038 0.000 2.402 32 F HA 0.490 5.019 4.527 0.003 0.000 0.355 32 F C -0.528 175.432 175.800 0.267 0.000 1.123 32 F CA -0.892 57.183 58.000 0.125 0.000 1.021 32 F CB 1.433 40.497 39.000 0.108 0.000 1.160 32 F HN 0.171 nan 8.300 nan 0.000 0.451 33 L N 3.754 125.189 121.223 0.353 0.000 2.322 33 L HA 0.551 4.893 4.340 0.003 0.000 0.281 33 L C -0.648 176.404 176.870 0.304 0.000 1.014 33 L CA -0.343 54.700 54.840 0.337 0.000 0.815 33 L CB 1.602 43.869 42.059 0.346 0.000 1.247 33 L HN 0.689 nan 8.230 nan 0.000 0.421 34 E N 4.003 124.372 120.200 0.282 0.000 2.224 34 E HA 0.591 4.943 4.350 0.003 0.000 0.265 34 E C -1.958 174.762 176.600 0.200 0.000 0.878 34 E CA -0.716 55.826 56.400 0.237 0.000 0.759 34 E CB 1.884 31.742 29.700 0.263 0.000 1.164 34 E HN 0.500 nan 8.360 nan 0.000 0.414 35 V N 2.947 122.966 119.914 0.175 0.000 2.487 35 V HA 0.664 4.786 4.120 0.003 0.000 0.298 35 V C -0.384 175.800 176.094 0.149 0.000 1.028 35 V CA -0.662 61.733 62.300 0.158 0.000 0.860 35 V CB 1.400 33.301 31.823 0.131 0.000 0.991 35 V HN 0.779 nan 8.190 nan 0.000 0.427 36 A N 6.525 129.434 122.820 0.149 0.000 2.303 36 A HA 0.867 5.189 4.320 0.003 0.000 0.320 36 A C -0.799 176.852 177.584 0.112 0.000 1.192 36 A CA -0.473 51.646 52.037 0.137 0.000 0.821 36 A CB 0.604 19.688 19.000 0.140 0.000 1.188 36 A HN 0.592 nan 8.150 nan 0.000 0.492 37 I N 1.782 122.409 120.570 0.095 0.000 2.404 37 I HA 0.398 4.570 4.170 0.003 0.000 0.293 37 I C 0.217 176.371 176.117 0.062 0.000 0.992 37 I CA -0.307 61.030 61.300 0.061 0.000 1.149 37 I CB 1.464 39.492 38.000 0.048 0.000 1.315 37 I HN 0.843 nan 8.210 nan 0.000 0.446 38 E N 3.473 123.704 120.200 0.052 0.000 2.179 38 E HA 0.724 5.076 4.350 0.003 0.000 0.275 38 E C -0.446 176.179 176.600 0.041 0.000 0.945 38 E CA -0.515 55.915 56.400 0.051 0.000 0.792 38 E CB 2.107 31.842 29.700 0.058 0.000 1.125 38 E HN 0.877 nan 8.360 nan 0.000 0.397 39 G N 2.531 111.353 108.800 0.037 0.000 2.548 39 G HA2 0.219 4.181 3.960 0.003 0.000 0.301 39 G HA3 0.219 4.181 3.960 0.003 0.000 0.301 39 G C -1.409 173.498 174.900 0.013 0.000 1.349 39 G CA -0.721 44.399 45.100 0.032 0.000 0.792 39 G HN 0.439 nan 8.290 nan 0.000 0.481 40 E N -0.173 120.023 120.200 -0.006 0.000 2.249 40 E HA 0.526 4.878 4.350 0.003 0.000 0.280 40 E C 0.108 176.677 176.600 -0.051 0.000 1.016 40 E CA -0.514 55.865 56.400 -0.034 0.000 0.830 40 E CB 1.286 30.947 29.700 -0.064 0.000 1.081 40 E HN 0.351 nan 8.360 nan 0.000 0.395 41 I N 4.716 125.256 120.570 -0.050 0.000 2.436 41 I HA 0.100 4.272 4.170 0.003 0.000 0.289 41 I C 0.125 176.172 176.117 -0.117 0.000 1.083 41 I CA 0.062 61.321 61.300 -0.069 0.000 1.372 41 I CB 0.056 38.033 38.000 -0.037 0.000 1.408 41 I HN 0.283 nan 8.210 nan 0.000 0.516 42 K N 5.994 126.273 120.400 -0.201 0.000 2.578 42 K HA 0.395 4.716 4.320 0.003 0.000 0.250 42 K C -0.186 176.197 176.600 -0.362 0.000 0.955 42 K CA -0.872 55.276 56.287 -0.232 0.000 0.825 42 K CB 1.417 33.788 32.500 -0.215 0.000 1.151 42 K HN 0.469 nan 8.250 nan 0.000 0.432 43 N N 1.301 119.854 118.700 -0.244 0.000 2.882 43 N HA -0.171 4.571 4.740 0.003 0.000 0.249 43 N C 0.573 175.973 175.510 -0.183 0.000 1.079 43 N CA 1.499 54.414 53.050 -0.225 0.000 0.800 43 N CB -0.897 37.411 38.487 -0.299 0.000 1.124 43 N HN 1.259 nan 8.380 nan 0.000 0.557 44 G N -1.058 107.664 108.800 -0.130 0.000 2.176 44 G HA2 -0.284 3.678 3.960 0.003 0.000 0.232 44 G HA3 -0.284 3.678 3.960 0.003 0.000 0.232 44 G C -0.305 174.641 174.900 0.076 0.000 0.986 44 G CA 1.026 46.125 45.100 -0.003 0.000 0.643 44 G HN 1.057 nan 8.290 nan 0.000 0.522 45 Y N -3.114 117.154 120.300 -0.052 0.000 2.656 45 Y HA 0.687 5.238 4.550 0.002 0.000 0.334 45 Y C 0.464 176.315 175.900 -0.082 0.000 1.179 45 Y CA -0.703 57.343 58.100 -0.089 0.000 1.050 45 Y CB 0.693 39.074 38.460 -0.131 0.000 1.308 45 Y HN 0.211 nan 8.280 nan 0.000 0.456 46 V N 1.466 121.468 119.914 0.147 0.000 2.500 46 V HA 0.170 4.292 4.120 0.003 0.000 0.243 46 V C 0.366 176.569 176.094 0.181 0.000 1.039 46 V CA 1.611 63.958 62.300 0.079 0.000 1.053 46 V CB 0.093 31.933 31.823 0.028 0.000 0.695 46 V HN 0.848 nan 8.190 nan 0.000 0.463 47 M N 0.505 120.237 119.600 0.220 0.000 2.569 47 M HA 0.264 4.746 4.480 0.003 0.000 0.287 47 M C -2.197 173.975 176.300 -0.214 0.000 1.130 47 M CA -0.716 54.648 55.300 0.107 0.000 0.885 47 M CB 2.050 34.664 32.600 0.023 0.000 1.759 47 M HN 0.313 nan 8.290 nan 0.000 0.515 48 D N 2.642 122.851 120.400 -0.318 0.000 2.348 48 D HA 0.110 4.752 4.640 0.003 0.000 0.253 48 D C 0.555 176.737 176.300 -0.197 0.000 1.161 48 D CA -0.124 53.618 54.000 -0.430 0.000 0.876 48 D CB 0.636 41.214 40.800 -0.371 0.000 1.160 48 D HN 0.525 nan 8.370 nan 0.000 0.459 49 F N 0.964 120.859 119.950 -0.092 0.000 2.115 49 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 49 F C 2.246 178.028 175.800 -0.030 0.000 1.092 49 F CA 0.764 58.742 58.000 -0.038 0.000 1.245 49 F CB -0.453 38.531 39.000 -0.027 0.000 0.995 49 F HN 0.376 nan 8.300 nan 0.000 0.481 50 L N 0.535 121.847 121.223 0.147 0.000 2.046 50 L HA -0.220 4.122 4.340 0.003 0.000 0.208 50 L C 2.247 179.143 176.870 0.043 0.000 1.077 50 L CA 2.117 57.001 54.840 0.075 0.000 0.747 50 L CB -1.023 41.059 42.059 0.037 0.000 0.896 50 L HN 0.327 nan 8.230 nan 0.000 0.432 51 E N -0.466 119.743 120.200 0.015 0.000 2.077 51 E HA -0.272 4.080 4.350 0.003 0.000 0.193 51 E C 2.260 178.870 176.600 0.016 0.000 0.989 51 E CA 1.358 57.760 56.400 0.003 0.000 0.800 51 E CB -0.045 29.645 29.700 -0.017 0.000 0.746 51 E HN 0.401 nan 8.360 nan 0.000 0.452 52 L N 1.477 122.722 121.223 0.037 0.000 2.027 52 L HA -0.134 4.207 4.340 0.003 0.000 0.206 52 L C 2.521 179.428 176.870 0.061 0.000 1.074 52 L CA 1.922 56.793 54.840 0.052 0.000 0.745 52 L CB -0.647 41.465 42.059 0.089 0.000 0.898 52 L HN 0.012 nan 8.230 nan 0.000 0.433 53 R N -0.286 120.264 120.500 0.084 0.000 2.091 53 R HA -0.238 4.104 4.340 0.003 0.000 0.238 53 R C 2.467 178.795 176.300 0.046 0.000 1.136 53 R CA 1.977 58.121 56.100 0.073 0.000 0.959 53 R CB -0.302 30.043 30.300 0.075 0.000 0.856 53 R HN 0.424 nan 8.270 nan 0.000 0.437 54 K N 0.408 120.828 120.400 0.033 0.000 2.057 54 K HA -0.135 4.187 4.320 0.003 0.000 0.207 54 K C 2.031 178.634 176.600 0.005 0.000 1.049 54 K CA 1.632 57.928 56.287 0.016 0.000 0.931 54 K CB -0.091 32.413 32.500 0.008 0.000 0.714 54 K HN 0.241 nan 8.250 nan 0.000 0.440 55 I N 0.611 121.182 120.570 0.001 0.000 2.179 55 I HA -0.268 3.904 4.170 0.003 0.000 0.242 55 I C 2.220 178.327 176.117 -0.017 0.000 1.088 55 I CA 0.907 62.196 61.300 -0.018 0.000 1.357 55 I CB -0.126 37.859 38.000 -0.025 0.000 1.051 55 I HN -0.008 nan 8.210 nan 0.000 0.409 56 V N 0.731 120.650 119.914 0.009 0.000 2.307 56 V HA -0.252 3.869 4.120 0.003 0.000 0.245 56 V C 2.280 178.390 176.094 0.027 0.000 1.045 56 V CA 1.882 64.197 62.300 0.024 0.000 1.024 56 V CB -0.675 31.187 31.823 0.065 0.000 0.651 56 V HN 0.440 nan 8.190 nan 0.000 0.449 57 E N -0.248 119.972 120.200 0.033 0.000 2.208 57 E HA -0.240 4.112 4.350 0.003 0.000 0.193 57 E C 2.111 178.712 176.600 0.002 0.000 0.988 57 E CA 0.943 57.361 56.400 0.030 0.000 0.828 57 E CB -0.052 29.670 29.700 0.038 0.000 0.763 57 E HN 0.575 nan 8.360 nan 0.000 0.478 58 E N 0.810 121.006 120.200 -0.007 0.000 2.268 58 E HA -0.105 4.247 4.350 0.003 0.000 0.195 58 E C 1.670 178.256 176.600 -0.022 0.000 0.995 58 E CA 0.673 57.063 56.400 -0.017 0.000 0.836 58 E CB 0.099 29.784 29.700 -0.024 0.000 0.763 58 E HN 0.255 nan 8.360 nan 0.000 0.491 59 I N -0.463 120.088 120.570 -0.031 0.000 2.429 59 I HA -0.148 4.024 4.170 0.003 0.000 0.247 59 I C 2.303 178.422 176.117 0.003 0.000 1.099 59 I CA 1.305 62.584 61.300 -0.034 0.000 1.422 59 I CB -0.328 37.610 38.000 -0.103 0.000 1.112 59 I HN 0.186 nan 8.210 nan 0.000 0.430 60 T N -0.273 114.249 114.554 -0.053 0.000 2.915 60 T HA -0.179 4.173 4.350 0.003 0.000 0.269 60 T C 1.773 176.332 174.700 -0.235 0.000 1.071 60 T CA 1.112 63.076 62.100 -0.226 0.000 1.132 60 T CB -0.463 68.325 68.868 -0.134 0.000 0.878 60 T HN 0.433 nan 8.240 nan 0.000 0.479 61 K N 1.500 121.845 120.400 -0.091 0.000 2.280 61 K HA -0.107 4.215 4.320 0.003 0.000 0.202 61 K C 1.907 178.466 176.600 -0.069 0.000 1.047 61 K CA 1.535 57.782 56.287 -0.067 0.000 0.942 61 K CB -0.299 32.181 32.500 -0.034 0.000 0.739 61 K HN 0.432 nan 8.250 nan 0.000 0.457 62 E N 0.830 121.000 120.200 -0.049 0.000 2.274 62 E HA -0.044 4.308 4.350 0.003 0.000 0.194 62 E C 1.790 178.329 176.600 -0.101 0.000 0.996 62 E CA 0.810 57.192 56.400 -0.029 0.000 0.840 62 E CB 0.007 29.754 29.700 0.079 0.000 0.772 62 E HN 0.387 nan 8.360 nan 0.000 0.491 63 L N 0.209 121.310 121.223 -0.204 0.000 2.408 63 L HA 0.115 4.457 4.340 0.003 0.000 0.215 63 L C 0.749 177.536 176.870 -0.140 0.000 1.081 63 L CA -0.289 54.392 54.840 -0.265 0.000 0.840 63 L CB 0.031 41.770 42.059 -0.534 0.000 1.002 63 L HN -0.048 nan 8.230 nan 0.000 0.468 64 D N 0.935 121.264 120.400 -0.120 0.000 2.451 64 D HA -0.065 4.576 4.640 0.003 0.000 0.254 64 D C 0.687 177.120 176.300 0.222 0.000 1.204 64 D CA 0.923 54.994 54.000 0.118 0.000 0.896 64 D CB -0.044 40.799 40.800 0.071 0.000 1.136 64 D HN 0.232 nan 8.370 nan 0.000 0.499 65 H N 1.375 120.491 119.070 0.077 0.000 3.022 65 H HA -0.171 4.386 4.556 0.003 0.000 0.258 65 H C 0.031 175.376 175.328 0.029 0.000 1.212 65 H CA 0.365 56.442 56.048 0.050 0.000 1.126 65 H CB -0.294 29.487 29.762 0.033 0.000 1.267 65 H HN 0.337 nan 8.280 nan 0.000 0.345 66 R N 1.031 121.597 120.500 0.110 0.000 2.856 66 R HA 0.295 4.637 4.340 0.003 0.000 0.258 66 R C 0.463 176.791 176.300 0.046 0.000 1.066 66 R CA -0.897 55.234 56.100 0.052 0.000 1.045 66 R CB 0.549 30.852 30.300 0.006 0.000 1.178 66 R HN 0.124 nan 8.270 nan 0.000 0.499 67 N N 2.074 120.796 118.700 0.038 0.000 2.500 67 N HA 0.087 4.829 4.740 0.003 0.000 0.236 67 N C 0.868 176.419 175.510 0.068 0.000 1.022 67 N CA -0.042 53.043 53.050 0.058 0.000 0.935 67 N CB 0.595 39.111 38.487 0.048 0.000 1.147 67 N HN 0.507 nan 8.380 nan 0.000 0.512 68 L N 2.374 123.662 121.223 0.107 0.000 2.261 68 L HA -0.155 4.187 4.340 0.003 0.000 0.216 68 L C 1.646 178.633 176.870 0.195 0.000 1.114 68 L CA 0.704 55.643 54.840 0.164 0.000 0.777 68 L CB -0.267 41.888 42.059 0.159 0.000 0.910 68 L HN 0.506 nan 8.230 nan 0.000 0.440 69 N N 0.419 119.209 118.700 0.150 0.000 2.453 69 N HA -0.127 4.615 4.740 0.003 0.000 0.183 69 N C 1.110 176.657 175.510 0.062 0.000 1.041 69 N CA 0.975 54.095 53.050 0.116 0.000 0.900 69 N CB -0.231 38.313 38.487 0.095 0.000 0.961 69 N HN 0.592 nan 8.380 nan 0.000 0.443 70 N N 0.166 118.885 118.700 0.031 0.000 2.353 70 N HA 0.137 4.878 4.740 0.003 0.000 0.185 70 N C 1.470 176.935 175.510 -0.074 0.000 1.098 70 N CA -0.013 53.029 53.050 -0.014 0.000 0.872 70 N CB 0.800 39.279 38.487 -0.014 0.000 0.970 70 N HN 0.202 nan 8.380 nan 0.000 0.467 71 I N -0.913 119.588 120.570 -0.116 0.000 4.244 71 I HA 0.230 4.402 4.170 0.003 0.000 0.318 71 I C -0.909 174.901 176.117 -0.512 0.000 1.282 71 I CA 0.174 61.272 61.300 -0.337 0.000 1.276 71 I CB 0.610 38.318 38.000 -0.487 0.000 1.183 71 I HN -0.207 nan 8.210 nan 0.000 0.431 72 F N 1.150 121.010 119.950 -0.149 0.000 2.508 72 F HA 0.319 4.848 4.527 0.005 0.000 0.325 72 F C 1.334 177.103 175.800 -0.051 0.000 1.090 72 F CA -0.540 57.389 58.000 -0.118 0.000 0.945 72 F CB 1.528 40.458 39.000 -0.117 0.000 1.156 72 F HN -0.102 nan 8.300 nan 0.000 0.463 73 E N 1.384 121.678 120.200 0.156 0.000 2.047 73 E HA -0.203 4.149 4.350 0.003 0.000 0.191 73 E C 0.108 176.770 176.600 0.103 0.000 0.987 73 E CA 1.092 57.549 56.400 0.095 0.000 0.799 73 E CB 0.142 29.887 29.700 0.076 0.000 0.752 73 E HN 0.472 nan 8.360 nan 0.000 0.449 74 N N 0.256 119.033 118.700 0.129 0.000 2.690 74 N HA 0.150 4.892 4.740 0.003 0.000 0.255 74 N C -2.625 172.911 175.510 0.044 0.000 1.195 74 N CA -1.999 51.095 53.050 0.072 0.000 0.790 74 N CB 1.717 40.233 38.487 0.047 0.000 1.216 74 N HN -0.053 nan 8.380 nan 0.000 0.528 75 P HA 0.028 nan 4.420 nan 0.000 0.246 75 P C -0.103 177.192 177.300 -0.008 0.000 1.675 75 P CA -0.010 63.042 63.100 -0.080 0.000 0.908 75 P CB -1.041 30.730 31.700 0.119 0.000 1.890 76 T N -3.102 111.417 114.554 -0.057 0.000 2.860 76 T HA 0.099 4.451 4.350 0.003 0.000 0.299 76 T C 1.472 176.185 174.700 0.022 0.000 1.045 76 T CA -0.081 62.019 62.100 -0.001 0.000 1.071 76 T CB 0.144 69.002 68.868 -0.017 0.000 0.985 76 T HN -0.023 nan 8.240 nan 0.000 0.537 77 T N 1.349 115.970 114.554 0.111 0.000 2.759 77 T HA -0.106 4.245 4.350 0.003 0.000 0.269 77 T C 1.770 176.487 174.700 0.028 0.000 1.042 77 T CA 1.789 63.963 62.100 0.123 0.000 1.140 77 T CB -0.385 68.566 68.868 0.138 0.000 0.864 77 T HN 0.756 nan 8.240 nan 0.000 0.455 78 E N 1.306 121.507 120.200 0.002 0.000 2.051 78 E HA -0.089 4.263 4.350 0.003 0.000 0.192 78 E C 2.324 178.926 176.600 0.003 0.000 0.991 78 E CA 0.974 57.370 56.400 -0.008 0.000 0.799 78 E CB -0.201 29.489 29.700 -0.015 0.000 0.748 78 E HN 0.306 nan 8.360 nan 0.000 0.449 79 N N 0.142 118.822 118.700 -0.033 0.000 2.244 79 N HA -0.078 4.664 4.740 0.003 0.000 0.183 79 N C 1.757 177.211 175.510 -0.093 0.000 1.016 79 N CA 0.813 53.845 53.050 -0.030 0.000 0.866 79 N CB -0.076 38.373 38.487 -0.063 0.000 0.980 79 N HN 0.199 nan 8.380 nan 0.000 0.430 80 I N 0.767 121.164 120.570 -0.288 0.000 2.202 80 I HA -0.201 3.971 4.170 0.003 0.000 0.242 80 I C 2.274 178.474 176.117 0.137 0.000 1.091 80 I CA 0.930 62.058 61.300 -0.287 0.000 1.368 80 I CB -0.309 37.481 38.000 -0.350 0.000 1.058 80 I HN 0.043 nan 8.210 nan 0.000 0.410 81 A N 0.962 123.850 122.820 0.113 0.000 1.908 81 A HA -0.180 4.142 4.320 0.003 0.000 0.218 81 A C 2.332 180.063 177.584 0.246 0.000 1.181 81 A CA 1.490 53.634 52.037 0.178 0.000 0.627 81 A CB -0.887 18.177 19.000 0.105 0.000 0.818 81 A HN 0.369 nan 8.150 nan 0.000 0.445 82 L N -2.618 118.743 121.223 0.230 0.000 2.017 82 L HA -0.219 4.123 4.340 0.003 0.000 0.208 82 L C 2.536 179.595 176.870 0.316 0.000 1.073 82 L CA 1.877 56.884 54.840 0.279 0.000 0.745 82 L CB -0.495 41.699 42.059 0.226 0.000 0.894 82 L HN 0.775 nan 8.230 nan 0.000 0.432 83 W N 0.947 122.359 121.300 0.187 0.000 2.335 83 W HA -0.238 4.423 4.660 0.001 0.000 0.311 83 W C 2.307 178.913 176.519 0.144 0.000 1.213 83 W CA 1.706 59.179 57.345 0.213 0.000 1.274 83 W CB -0.187 29.530 29.460 0.430 0.000 1.148 83 W HN -0.002 nan 8.180 nan 0.000 0.498 84 I N 0.620 121.373 120.570 0.305 0.000 2.127 84 I HA -0.263 3.909 4.170 0.003 0.000 0.241 84 I C 2.682 178.753 176.117 -0.076 0.000 1.075 84 I CA 1.721 63.049 61.300 0.046 0.000 1.334 84 I CB -1.397 36.738 38.000 0.225 0.000 1.040 84 I HN 0.207 nan 8.210 nan 0.000 0.405 85 G N 0.389 109.226 108.800 0.062 0.000 2.469 85 G HA2 -0.248 3.713 3.960 0.003 0.000 0.219 85 G HA3 -0.248 3.713 3.960 0.003 0.000 0.219 85 G C 1.544 176.327 174.900 -0.194 0.000 1.150 85 G CA 0.686 45.770 45.100 -0.026 0.000 0.763 85 G HN 0.298 nan 8.290 nan 0.000 0.561 86 E N 0.366 120.477 120.200 -0.148 0.000 2.106 86 E HA -0.036 4.315 4.350 0.003 0.000 0.192 86 E C 2.783 179.216 176.600 -0.278 0.000 0.984 86 E CA 0.368 56.650 56.400 -0.197 0.000 0.806 86 E CB -0.234 29.392 29.700 -0.124 0.000 0.750 86 E HN 0.222 nan 8.360 nan 0.000 0.458 87 R N 0.474 120.729 120.500 -0.409 0.000 2.096 87 R HA -0.008 4.333 4.340 0.003 0.000 0.235 87 R C 2.480 178.610 176.300 -0.282 0.000 1.127 87 R CA 0.618 56.457 56.100 -0.434 0.000 0.968 87 R CB -0.637 29.237 30.300 -0.710 0.000 0.861 87 R HN 0.285 nan 8.270 nan 0.000 0.440 88 I N -0.069 120.355 120.570 -0.244 0.000 2.202 88 I HA -0.234 3.938 4.170 0.003 0.000 0.242 88 I C 2.649 178.656 176.117 -0.183 0.000 1.091 88 I CA 0.979 62.172 61.300 -0.177 0.000 1.368 88 I CB -0.283 37.632 38.000 -0.142 0.000 1.058 88 I HN 0.075 nan 8.210 nan 0.000 0.410 89 R N 0.982 121.343 120.500 -0.231 0.000 2.117 89 R HA -0.258 4.084 4.340 0.003 0.000 0.243 89 R C 1.693 177.888 176.300 -0.175 0.000 1.143 89 R CA 2.051 58.011 56.100 -0.234 0.000 0.968 89 R CB -0.247 29.876 30.300 -0.294 0.000 0.863 89 R HN 0.263 nan 8.270 nan 0.000 0.444 90 D N -0.689 119.610 120.400 -0.168 0.000 2.363 90 D HA -0.059 4.583 4.640 0.003 0.000 0.220 90 D C 0.832 177.061 176.300 -0.119 0.000 0.994 90 D CA 0.774 54.692 54.000 -0.136 0.000 0.890 90 D CB 0.370 41.087 40.800 -0.139 0.000 0.906 90 D HN 0.007 nan 8.370 nan 0.000 0.530 91 K N -0.600 119.728 120.400 -0.120 0.000 2.440 91 K HA 0.198 4.520 4.320 0.003 0.000 0.207 91 K C 0.348 176.896 176.600 -0.087 0.000 1.112 91 K CA -0.176 56.053 56.287 -0.098 0.000 1.036 91 K CB 0.702 33.145 32.500 -0.094 0.000 0.935 91 K HN 0.187 nan 8.250 nan 0.000 0.564 92 L N 2.855 124.021 121.223 -0.096 0.000 2.483 92 L HA 0.086 4.427 4.340 0.003 0.000 0.275 92 L C -1.821 174.998 176.870 -0.085 0.000 1.220 92 L CA -1.452 53.339 54.840 -0.082 0.000 0.833 92 L CB -0.299 41.708 42.059 -0.088 0.000 1.102 92 L HN -0.140 nan 8.230 nan 0.000 0.490 93 P HA 0.109 nan 4.420 nan 0.000 0.271 93 P C -2.057 175.156 177.300 -0.146 0.000 1.244 93 P CA -0.913 62.124 63.100 -0.104 0.000 0.793 93 P CB 0.038 31.698 31.700 -0.066 0.000 0.984 94 P HA -0.099 nan 4.420 nan 0.000 0.216 94 P C 0.340 177.491 177.300 -0.247 0.000 1.153 94 P CA 1.425 64.319 63.100 -0.345 0.000 0.848 94 P CB -0.172 31.176 31.700 -0.587 0.000 0.787 95 Y N -1.216 119.071 120.300 -0.022 0.000 2.627 95 Y HA 0.311 4.862 4.550 0.002 0.000 0.339 95 Y C 0.584 176.472 175.900 -0.020 0.000 1.137 95 Y CA -0.837 57.250 58.100 -0.022 0.000 1.361 95 Y CB 0.134 38.580 38.460 -0.024 0.000 1.180 95 Y HN -0.215 nan 8.280 nan 0.000 0.512 96 V N 0.779 120.742 119.914 0.081 0.000 3.114 96 V HA 0.423 4.545 4.120 0.003 0.000 0.308 96 V C -1.084 175.012 176.094 0.002 0.000 1.168 96 V CA -1.156 61.170 62.300 0.043 0.000 1.015 96 V CB 3.037 34.877 31.823 0.030 0.000 1.050 96 V HN 0.167 nan 8.190 nan 0.000 0.433 97 K N 2.886 123.284 120.400 -0.003 0.000 2.464 97 K HA 0.565 4.887 4.320 0.003 0.000 0.253 97 K C -1.729 174.842 176.600 -0.049 0.000 0.933 97 K CA -0.785 55.481 56.287 -0.035 0.000 0.801 97 K CB 2.141 34.636 32.500 -0.008 0.000 1.271 97 K HN 0.535 nan 8.250 nan 0.000 0.430 98 L N 4.044 125.184 121.223 -0.138 0.000 2.456 98 L HA 0.186 4.528 4.340 0.003 0.000 0.277 98 L C 0.767 177.613 176.870 -0.040 0.000 1.124 98 L CA 0.516 55.253 54.840 -0.172 0.000 0.880 98 L CB 0.753 42.545 42.059 -0.444 0.000 1.192 98 L HN 0.825 nan 8.230 nan 0.000 0.463 99 K N 4.496 124.961 120.400 0.108 0.000 2.244 99 K HA 0.237 4.559 4.320 0.003 0.000 0.200 99 K C 0.246 177.076 176.600 0.383 0.000 1.052 99 K CA 0.660 57.084 56.287 0.228 0.000 0.980 99 K CB 0.249 32.838 32.500 0.148 0.000 0.838 99 K HN 0.675 nan 8.250 nan 0.000 0.481 100 R N -0.547 120.163 120.500 0.350 0.000 2.629 100 R HA 0.435 4.777 4.340 0.003 0.000 0.266 100 R C -1.933 174.568 176.300 0.336 0.000 1.051 100 R CA -0.683 55.628 56.100 0.352 0.000 0.895 100 R CB 1.851 32.264 30.300 0.188 0.000 1.246 100 R HN -0.082 nan 8.270 nan 0.000 0.459 101 V N 4.003 124.116 119.914 0.331 0.000 2.525 101 V HA 0.466 4.588 4.120 0.003 0.000 0.299 101 V C -0.953 175.211 176.094 0.117 0.000 1.034 101 V CA -0.660 61.795 62.300 0.258 0.000 0.863 101 V CB 2.087 34.125 31.823 0.359 0.000 0.999 101 V HN 0.520 nan 8.190 nan 0.000 0.423 102 V N 6.289 126.259 119.914 0.093 0.000 2.407 102 V HA 0.525 4.647 4.120 0.003 0.000 0.291 102 V C -0.669 175.402 176.094 -0.039 0.000 1.018 102 V CA -0.606 61.665 62.300 -0.049 0.000 0.842 102 V CB 1.726 33.547 31.823 -0.004 0.000 0.996 102 V HN 0.633 nan 8.190 nan 0.000 0.426 103 L N 5.777 126.913 121.223 -0.145 0.000 2.319 103 L HA 0.671 5.012 4.340 0.003 0.000 0.281 103 L C -1.307 175.493 176.870 -0.118 0.000 1.005 103 L CA -0.196 54.653 54.840 0.014 0.000 0.828 103 L CB 1.141 43.279 42.059 0.132 0.000 1.227 103 L HN 0.629 nan 8.230 nan 0.000 0.415 104 W N 4.011 125.414 121.300 0.172 0.000 2.361 104 W HA 0.418 5.077 4.660 -0.001 0.000 0.309 104 W C 0.255 176.783 176.519 0.016 0.000 1.122 104 W CA -0.440 56.969 57.345 0.107 0.000 1.208 104 W CB 1.028 30.563 29.460 0.125 0.000 1.246 104 W HN 0.495 nan 8.180 nan 0.000 0.490 105 E N 3.531 123.764 120.200 0.055 0.000 1.998 105 E HA 0.452 4.804 4.350 0.003 0.000 0.257 105 E C 0.673 177.130 176.600 -0.238 0.000 1.038 105 E CA 0.184 56.333 56.400 -0.418 0.000 0.869 105 E CB -0.333 29.133 29.700 -0.390 0.000 1.135 105 E HN 0.709 nan 8.360 nan 0.000 0.430 106 G N 3.315 112.058 108.800 -0.095 0.000 2.685 106 G HA2 -0.262 3.700 3.960 0.003 0.000 0.387 106 G HA3 -0.262 3.700 3.960 0.003 0.000 0.387 106 G C 0.261 175.244 174.900 0.138 0.000 1.324 106 G CA -0.167 44.969 45.100 0.060 0.000 0.878 106 G HN 0.510 nan 8.290 nan 0.000 0.527 107 K N -0.260 120.114 120.400 -0.044 0.000 2.365 107 K HA 0.076 4.398 4.320 0.003 0.000 0.197 107 K C 1.028 177.490 176.600 -0.230 0.000 1.042 107 K CA 1.156 57.261 56.287 -0.305 0.000 0.987 107 K CB 0.185 32.465 32.500 -0.367 0.000 0.779 107 K HN 0.451 nan 8.250 nan 0.000 0.484 108 D N 0.247 120.627 120.400 -0.035 0.000 2.379 108 D HA 0.061 4.703 4.640 0.003 0.000 0.208 108 D C -0.043 176.386 176.300 0.215 0.000 1.065 108 D CA 0.347 54.370 54.000 0.038 0.000 0.848 108 D CB 0.404 41.204 40.800 0.001 0.000 0.949 108 D HN 0.109 nan 8.370 nan 0.000 0.509 109 N N 0.220 119.099 118.700 0.299 0.000 2.260 109 N HA 0.556 5.298 4.740 0.003 0.000 0.293 109 N C -0.326 175.300 175.510 0.193 0.000 1.058 109 N CA -0.368 52.816 53.050 0.224 0.000 0.824 109 N CB 2.949 41.474 38.487 0.062 0.000 1.551 109 N HN -0.016 nan 8.380 nan 0.000 0.475 110 G N -0.229 108.471 108.800 -0.167 0.000 2.649 110 G HA2 0.552 4.513 3.960 0.003 0.000 0.290 110 G HA3 0.552 4.513 3.960 0.003 0.000 0.290 110 G C -1.664 172.965 174.900 -0.452 0.000 1.426 110 G CA -0.330 44.436 45.100 -0.558 0.000 0.794 110 G HN 0.271 nan 8.290 nan 0.000 0.483 111 V N 0.410 120.082 119.914 -0.403 0.000 2.487 111 V HA 0.564 4.686 4.120 0.003 0.000 0.298 111 V C -0.368 175.562 176.094 -0.273 0.000 1.028 111 V CA -0.642 61.505 62.300 -0.254 0.000 0.860 111 V CB 1.584 33.330 31.823 -0.128 0.000 0.991 111 V HN 0.844 nan 8.190 nan 0.000 0.427 112 E N 5.264 125.325 120.200 -0.231 0.000 2.145 112 E HA 0.613 4.965 4.350 0.003 0.000 0.270 112 E C -1.623 174.864 176.600 -0.188 0.000 0.906 112 E CA -0.590 55.698 56.400 -0.187 0.000 0.761 112 E CB 1.373 30.976 29.700 -0.162 0.000 1.116 112 E HN 0.624 nan 8.360 nan 0.000 0.408 113 L N 4.185 125.284 121.223 -0.208 0.000 2.333 113 L HA 0.500 4.842 4.340 0.003 0.000 0.280 113 L C -0.329 176.240 176.870 -0.502 0.000 1.004 113 L CA -0.639 53.931 54.840 -0.450 0.000 0.820 113 L CB 1.767 43.489 42.059 -0.562 0.000 1.247 113 L HN 0.635 nan 8.230 nan 0.000 0.416 114 E N 3.367 123.236 120.200 -0.551 0.000 2.224 114 E HA 0.357 4.709 4.350 0.003 0.000 0.265 114 E C -1.438 174.960 176.600 -0.337 0.000 0.878 114 E CA -0.602 55.635 56.400 -0.272 0.000 0.759 114 E CB 1.800 31.436 29.700 -0.105 0.000 1.164 114 E HN 0.415 nan 8.360 nan 0.000 0.414 115 W N 0.000 121.308 121.300 0.014 0.000 2.388 115 W HA 0.000 4.669 4.660 0.014 0.000 0.303 115 W CA 0.000 57.353 57.345 0.013 0.000 1.226 115 W CB 0.000 29.468 29.460 0.012 0.000 1.126 115 W HN 0.000 nan 8.180 nan 0.000 0.535