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 2r2k_1_C DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.589 176.600 -0.018 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 2 D N 4.005 124.396 120.400 -0.016 0.000 2.697 2 D HA -0.121 4.519 4.640 -0.000 0.000 0.238 2 D C -2.181 174.107 176.300 -0.021 0.000 1.152 2 D CA 0.491 54.480 54.000 -0.018 0.000 0.666 2 D CB -0.319 40.469 40.800 -0.020 0.000 1.037 2 D HN 0.377 nan 8.370 nan 0.000 0.423 3 P HA -0.129 nan 4.420 nan 0.000 0.224 3 P C -1.601 175.685 177.300 -0.024 0.000 1.015 3 P CA -0.433 62.657 63.100 -0.018 0.000 0.910 3 P CB 0.059 31.752 31.700 -0.013 0.000 0.849 4 P HA -0.323 nan 4.420 nan 0.000 0.223 4 P C 0.833 178.110 177.300 -0.038 0.000 1.153 4 P CA 2.397 65.470 63.100 -0.045 0.000 0.853 4 P CB -0.315 31.351 31.700 -0.056 0.000 0.777 5 A N -2.773 120.032 122.820 -0.025 0.000 2.826 5 A HA -0.293 4.027 4.320 -0.000 0.000 0.274 5 A C 1.374 178.945 177.584 -0.023 0.000 1.443 5 A CA 1.339 53.364 52.037 -0.021 0.000 0.833 5 A CB -2.453 16.534 19.000 -0.022 0.000 1.023 5 A HN 0.565 nan 8.150 nan 0.000 0.600 6 c N -2.742 115.846 118.600 -0.021 0.000 3.559 6 c HA 0.602 5.172 4.570 -0.000 0.000 0.314 6 c C 1.400 175.487 174.090 -0.006 0.000 1.419 6 c CA 0.010 56.327 56.329 -0.021 0.000 1.775 6 c CB -0.844 41.646 42.510 -0.033 0.000 2.430 6 c HN 1.870 nan 8.230 nan 0.000 0.686 7 G N 2.187 110.994 108.800 0.010 0.000 2.404 7 G HA2 0.397 4.357 3.960 -0.000 0.000 0.289 7 G HA3 0.397 4.357 3.960 -0.000 0.000 0.289 7 G C 0.503 175.403 174.900 -0.000 0.000 1.074 7 G CA 0.819 45.934 45.100 0.025 0.000 1.210 7 G HN 1.091 nan 8.290 nan 0.000 0.434 8 S N 1.668 117.355 115.700 -0.022 0.000 2.825 8 S HA 0.351 4.821 4.470 -0.000 0.000 0.242 8 S C -0.130 174.425 174.600 -0.076 0.000 0.980 8 S CA -0.584 57.589 58.200 -0.044 0.000 1.107 8 S CB -0.109 63.059 63.200 -0.052 0.000 1.172 8 S HN 0.252 nan 8.310 nan 0.000 0.483 9 I N 1.257 121.796 120.570 -0.051 0.000 2.498 9 I HA 0.440 4.610 4.170 -0.000 0.000 0.301 9 I C 0.007 176.090 176.117 -0.056 0.000 0.984 9 I CA -0.993 60.268 61.300 -0.065 0.000 1.204 9 I CB 1.705 39.722 38.000 0.029 0.000 1.362 9 I HN 0.067 nan 8.210 nan 0.000 0.471 10 V N 7.445 127.272 119.914 -0.144 0.000 2.455 10 V HA 0.256 4.376 4.120 -0.000 0.000 0.273 10 V C -2.069 174.125 176.094 0.168 0.000 1.045 10 V CA -1.397 60.864 62.300 -0.066 0.000 0.976 10 V CB 0.560 32.198 31.823 -0.308 0.000 0.993 10 V HN 0.617 nan 8.190 nan 0.000 0.475 11 P HA 0.265 nan 4.420 nan 0.000 0.272 11 P C 0.753 178.089 177.300 0.060 0.000 1.230 11 P CA -0.377 62.794 63.100 0.119 0.000 0.788 11 P CB 0.713 32.441 31.700 0.046 0.000 0.949 12 R N 1.078 121.527 120.500 -0.085 0.000 2.096 12 R HA -0.242 4.098 4.340 -0.000 0.000 0.240 12 R C 2.203 178.146 176.300 -0.596 0.000 1.139 12 R CA 1.838 57.617 56.100 -0.536 0.000 0.952 12 R CB -0.544 29.552 30.300 -0.341 0.000 0.854 12 R HN 0.400 nan 8.270 nan 0.000 0.436 13 R N 1.394 121.731 120.500 -0.271 0.000 2.112 13 R HA -0.225 4.115 4.340 -0.000 0.000 0.242 13 R C 2.059 178.278 176.300 -0.135 0.000 1.137 13 R CA 2.238 58.228 56.100 -0.182 0.000 0.944 13 R CB -0.364 29.882 30.300 -0.090 0.000 0.857 13 R HN 0.326 nan 8.270 nan 0.000 0.435 14 E N -0.397 119.771 120.200 -0.053 0.000 2.153 14 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 14 E C 1.058 177.753 176.600 0.158 0.000 0.988 14 E CA 1.438 57.870 56.400 0.054 0.000 0.811 14 E CB -0.192 29.566 29.700 0.095 0.000 0.746 14 E HN 0.719 nan 8.360 nan 0.000 0.466 15 W N -0.213 121.147 121.300 0.101 0.000 3.316 15 W HA 0.355 5.015 4.660 0.000 0.000 0.327 15 W C -0.503 176.059 176.519 0.072 0.000 1.232 15 W CA -0.303 57.117 57.345 0.126 0.000 1.805 15 W CB -0.067 29.532 29.460 0.232 0.000 1.090 15 W HN -0.092 nan 8.180 nan 0.000 0.654 16 R N 0.623 121.032 120.500 -0.151 0.000 3.332 16 R HA -0.152 4.188 4.340 -0.000 0.000 0.263 16 R C 0.298 176.391 176.300 -0.345 0.000 1.053 16 R CA 0.752 56.739 56.100 -0.189 0.000 0.705 16 R CB -2.189 28.103 30.300 -0.013 0.000 1.166 16 R HN 0.270 nan 8.270 nan 0.000 0.427 17 A N 0.592 122.907 122.820 -0.841 0.000 2.445 17 A HA 0.428 4.748 4.320 -0.000 0.000 0.242 17 A C 0.693 178.077 177.584 -0.333 0.000 1.075 17 A CA -0.238 51.293 52.037 -0.844 0.000 0.777 17 A CB 0.374 18.658 19.000 -1.193 0.000 1.013 17 A HN 0.325 nan 8.150 nan 0.000 0.493 18 L N 1.101 122.230 121.223 -0.156 0.000 2.453 18 L HA 0.415 4.755 4.340 -0.000 0.000 0.261 18 L C 1.173 177.993 176.870 -0.084 0.000 1.179 18 L CA -0.326 54.468 54.840 -0.076 0.000 0.813 18 L CB 0.591 42.645 42.059 -0.008 0.000 1.110 18 L HN 0.836 nan 8.230 nan 0.000 0.466 19 A N 1.624 124.408 122.820 -0.059 0.000 2.498 19 A HA 0.212 4.532 4.320 -0.000 0.000 0.239 19 A C 0.251 177.819 177.584 -0.026 0.000 1.068 19 A CA 0.050 52.057 52.037 -0.050 0.000 0.766 19 A CB 0.291 19.270 19.000 -0.035 0.000 1.003 19 A HN 0.619 nan 8.150 nan 0.000 0.497 20 S N 0.621 116.305 115.700 -0.026 0.000 2.562 20 S HA 0.288 4.758 4.470 -0.000 0.000 0.275 20 S C 0.534 175.131 174.600 -0.005 0.000 1.281 20 S CA -0.420 57.777 58.200 -0.006 0.000 1.045 20 S CB 0.471 63.665 63.200 -0.010 0.000 0.962 20 S HN 0.667 nan 8.310 nan 0.000 0.503 21 E N 1.939 122.141 120.200 0.004 0.000 2.501 21 E HA 0.154 4.504 4.350 -0.000 0.000 0.201 21 E C -0.314 176.281 176.600 -0.008 0.000 1.016 21 E CA -0.232 56.168 56.400 0.000 0.000 0.920 21 E CB 0.320 30.024 29.700 0.008 0.000 1.023 21 E HN 0.581 nan 8.360 nan 0.000 0.474 22 c N 1.217 119.810 118.600 -0.012 0.000 2.601 22 c HA 0.319 4.889 4.570 -0.000 0.000 0.409 22 c C 1.388 175.465 174.090 -0.022 0.000 1.293 22 c CA -0.542 55.772 56.329 -0.026 0.000 2.101 22 c CB 0.305 42.794 42.510 -0.034 0.000 2.639 22 c HN 0.377 nan 8.230 nan 0.000 0.592 23 R N 0.244 120.729 120.500 -0.025 0.000 2.526 23 R HA 0.184 4.524 4.340 -0.000 0.000 0.346 23 R C -0.186 176.104 176.300 -0.016 0.000 0.926 23 R CA -0.105 55.985 56.100 -0.016 0.000 1.147 23 R CB -0.006 30.286 30.300 -0.014 0.000 1.629 23 R HN 0.755 nan 8.270 nan 0.000 0.516 24 E N 1.808 121.993 120.200 -0.025 0.000 2.229 24 E HA 0.223 4.573 4.350 -0.000 0.000 0.283 24 E C -0.388 176.206 176.600 -0.009 0.000 1.030 24 E CA -0.105 56.282 56.400 -0.021 0.000 0.836 24 E CB 0.887 30.565 29.700 -0.037 0.000 1.068 24 E HN -0.064 nan 8.360 nan 0.000 0.401 25 R N 2.779 123.281 120.500 0.004 0.000 2.573 25 R HA 0.461 4.801 4.340 -0.000 0.000 0.272 25 R C -0.267 176.052 176.300 0.032 0.000 1.009 25 R CA -0.740 55.373 56.100 0.021 0.000 1.059 25 R CB 1.014 31.329 30.300 0.025 0.000 1.112 25 R HN 0.386 nan 8.270 nan 0.000 0.517 26 L N 0.204 121.460 121.223 0.055 0.000 2.416 26 L HA 0.345 4.685 4.340 -0.000 0.000 0.262 26 L C 0.217 177.128 176.870 0.070 0.000 1.093 26 L CA -0.359 54.526 54.840 0.075 0.000 0.801 26 L CB 1.597 43.725 42.059 0.115 0.000 1.191 26 L HN 0.524 nan 8.230 nan 0.000 0.459 27 T N 1.948 116.544 114.554 0.070 0.000 2.749 27 T HA 0.388 4.738 4.350 -0.000 0.000 0.287 27 T C -0.381 174.360 174.700 0.067 0.000 0.970 27 T CA -0.639 61.495 62.100 0.057 0.000 0.980 27 T CB 0.533 69.428 68.868 0.045 0.000 0.924 27 T HN 0.473 nan 8.240 nan 0.000 0.456 28 R N 2.918 123.452 120.500 0.056 0.000 2.540 28 R HA 0.653 4.993 4.340 -0.000 0.000 0.287 28 R C -2.853 173.460 176.300 0.023 0.000 0.980 28 R CA -2.009 54.118 56.100 0.046 0.000 0.966 28 R CB -0.223 30.098 30.300 0.035 0.000 1.106 28 R HN 0.277 nan 8.270 nan 0.000 0.480 29 P HA 0.080 nan 4.420 nan 0.000 0.271 29 P C -0.780 176.548 177.300 0.046 0.000 1.216 29 P CA -0.475 62.633 63.100 0.014 0.000 0.776 29 P CB 0.745 32.445 31.700 0.001 0.000 0.881 30 V N 3.678 123.634 119.914 0.069 0.000 2.481 30 V HA 0.279 4.399 4.120 -0.000 0.000 0.286 30 V C 1.680 177.833 176.094 0.097 0.000 1.042 30 V CA -0.275 62.097 62.300 0.120 0.000 0.928 30 V CB 1.401 33.336 31.823 0.187 0.000 0.986 30 V HN 0.579 nan 8.190 nan 0.000 0.462 31 R N 2.924 123.472 120.500 0.080 0.000 2.090 31 R HA 0.096 4.436 4.340 -0.000 0.000 0.219 31 R C -0.206 176.027 176.300 -0.111 0.000 1.100 31 R CA 0.714 56.758 56.100 -0.092 0.000 0.991 31 R CB 0.158 30.265 30.300 -0.322 0.000 0.893 31 R HN 0.645 nan 8.270 nan 0.000 0.443 32 Y N -0.586 119.886 120.300 0.287 0.000 2.496 32 Y HA 0.495 5.045 4.550 -0.000 0.000 0.331 32 Y C -0.478 175.598 175.900 0.293 0.000 1.140 32 Y CA -1.063 57.233 58.100 0.326 0.000 1.166 32 Y CB 2.015 40.735 38.460 0.434 0.000 1.249 32 Y HN -0.322 nan 8.280 nan 0.000 0.479 33 V N 2.790 122.972 119.914 0.446 0.000 2.525 33 V HA 0.381 4.501 4.120 -0.000 0.000 0.299 33 V C -1.022 175.238 176.094 0.277 0.000 1.034 33 V CA -0.881 61.613 62.300 0.323 0.000 0.863 33 V CB 1.667 33.667 31.823 0.296 0.000 0.999 33 V HN 0.528 nan 8.190 nan 0.000 0.423 34 V N 5.775 125.808 119.914 0.197 0.000 2.347 34 V HA 0.420 4.540 4.120 -0.000 0.000 0.280 34 V C -0.034 176.122 176.094 0.104 0.000 1.021 34 V CA -0.647 61.734 62.300 0.135 0.000 0.847 34 V CB 1.777 33.683 31.823 0.137 0.000 0.990 34 V HN 0.596 nan 8.190 nan 0.000 0.444 35 V N 5.376 125.377 119.914 0.145 0.000 2.406 35 V HA 0.585 4.705 4.120 -0.000 0.000 0.272 35 V C 0.469 176.652 176.094 0.147 0.000 1.043 35 V CA 0.037 62.432 62.300 0.157 0.000 0.915 35 V CB 1.221 33.123 31.823 0.132 0.000 0.988 35 V HN 1.059 nan 8.190 nan 0.000 0.466 36 S N 3.565 119.349 115.700 0.141 0.000 2.740 36 S HA 0.820 5.290 4.470 -0.000 0.000 0.300 36 S C -0.771 173.996 174.600 0.277 0.000 1.147 36 S CA -0.907 57.418 58.200 0.208 0.000 0.871 36 S CB 2.042 65.290 63.200 0.080 0.000 1.173 36 S HN 0.978 nan 8.310 nan 0.000 0.510 37 H N -2.804 116.364 119.070 0.165 0.000 2.865 37 H HA 0.638 5.194 4.556 0.000 0.000 0.372 37 H C 0.740 176.161 175.328 0.155 0.000 1.173 37 H CA -0.533 55.628 56.048 0.188 0.000 1.147 37 H CB 1.447 31.388 29.762 0.299 0.000 1.805 37 H HN 0.649 nan 8.280 nan 0.000 0.553 38 T N -1.400 113.159 114.554 0.010 0.000 3.023 38 T HA 0.133 4.483 4.350 -0.000 0.000 0.266 38 T C 1.634 176.205 174.700 -0.215 0.000 1.093 38 T CA 0.509 62.591 62.100 -0.029 0.000 1.129 38 T CB -0.408 68.467 68.868 0.012 0.000 0.899 38 T HN 1.343 nan 8.240 nan 0.000 0.491 39 A N 0.334 122.846 122.820 -0.514 0.000 2.945 39 A HA 0.003 4.323 4.320 -0.000 0.000 0.263 39 A C 1.025 178.488 177.584 -0.203 0.000 1.293 39 A CA 1.236 52.981 52.037 -0.486 0.000 0.944 39 A CB -2.243 16.475 19.000 -0.469 0.000 1.093 39 A HN 1.187 nan 8.150 nan 0.000 0.786 40 G N -0.717 107.997 108.800 -0.145 0.000 2.736 40 G HA2 0.660 4.620 3.960 -0.000 0.000 0.229 40 G HA3 0.660 4.620 3.960 -0.000 0.000 0.229 40 G C 0.331 175.183 174.900 -0.079 0.000 1.380 40 G CA 0.454 45.488 45.100 -0.110 0.000 1.040 40 G HN 1.652 nan 8.290 nan 0.000 0.568 41 S N -0.384 115.271 115.700 -0.075 0.000 2.601 41 S HA 0.383 4.853 4.470 -0.000 0.000 0.271 41 S C 0.112 174.687 174.600 -0.041 0.000 1.305 41 S CA -0.669 57.490 58.200 -0.068 0.000 1.022 41 S CB 0.814 63.942 63.200 -0.121 0.000 0.940 41 S HN 0.893 nan 8.310 nan 0.000 0.525 42 H N -0.851 118.170 119.070 -0.083 0.000 2.496 42 H HA 0.663 5.219 4.556 -0.000 0.000 0.342 42 H C -0.090 175.223 175.328 -0.025 0.000 1.170 42 H CA -1.133 54.892 56.048 -0.039 0.000 1.274 42 H CB 0.546 30.292 29.762 -0.028 0.000 1.538 42 H HN 0.955 nan 8.280 nan 0.000 0.542 43 c N 1.834 120.457 118.600 0.038 0.000 2.634 43 c HA 0.418 4.988 4.570 -0.000 0.000 0.313 43 c C 0.368 174.505 174.090 0.078 0.000 1.198 43 c CA -0.527 55.789 56.329 -0.021 0.000 1.605 43 c CB 1.599 44.070 42.510 -0.064 0.000 2.196 43 c HN 0.960 nan 8.230 nan 0.000 0.486 44 D N 0.218 120.654 120.400 0.060 0.000 2.500 44 D HA 0.165 4.805 4.640 -0.000 0.000 0.217 44 D C 0.493 176.833 176.300 0.067 0.000 1.159 44 D CA 0.349 54.403 54.000 0.090 0.000 0.828 44 D CB 0.048 40.910 40.800 0.105 0.000 1.039 44 D HN 0.841 nan 8.370 nan 0.000 0.512 45 T N -3.095 111.489 114.554 0.049 0.000 2.908 45 T HA 0.517 4.867 4.350 -0.000 0.000 0.290 45 T C -2.329 172.416 174.700 0.074 0.000 1.034 45 T CA -1.969 60.163 62.100 0.053 0.000 1.010 45 T CB 2.732 71.621 68.868 0.036 0.000 1.068 45 T HN -0.411 nan 8.240 nan 0.000 0.481 46 P HA 0.077 nan 4.420 nan 0.000 0.222 46 P C 1.370 178.746 177.300 0.127 0.000 1.147 46 P CA 0.848 64.034 63.100 0.144 0.000 0.790 46 P CB -0.100 31.665 31.700 0.110 0.000 0.780 47 A N 0.160 123.026 122.820 0.077 0.000 1.855 47 A HA -0.115 4.205 4.320 -0.000 0.000 0.213 47 A C 2.352 179.957 177.584 0.034 0.000 1.195 47 A CA 1.940 54.013 52.037 0.060 0.000 0.610 47 A CB -1.460 17.566 19.000 0.042 0.000 0.837 47 A HN 0.300 nan 8.150 nan 0.000 0.444 48 S N -1.007 114.700 115.700 0.012 0.000 2.423 48 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 48 S C 1.861 176.425 174.600 -0.062 0.000 1.014 48 S CA 1.316 59.502 58.200 -0.023 0.000 0.965 48 S CB -1.109 62.072 63.200 -0.032 0.000 0.785 48 S HN 0.533 nan 8.310 nan 0.000 0.495 49 c N 1.881 120.441 118.600 -0.066 0.000 2.475 49 c HA 0.363 4.933 4.570 -0.000 0.000 0.279 49 c C 3.270 177.159 174.090 -0.334 0.000 1.322 49 c CA 0.332 56.529 56.329 -0.220 0.000 1.734 49 c CB -1.551 40.846 42.510 -0.188 0.000 2.005 49 c HN 0.752 nan 8.230 nan 0.000 0.495 50 A N -0.418 122.348 122.820 -0.090 0.000 2.070 50 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 50 A C 2.182 179.780 177.584 0.024 0.000 1.159 50 A CA 1.467 53.529 52.037 0.043 0.000 0.656 50 A CB -0.387 18.738 19.000 0.208 0.000 0.800 50 A HN 0.647 nan 8.150 nan 0.000 0.453 51 Q N -0.933 118.851 119.800 -0.026 0.000 2.062 51 Q HA -0.091 4.249 4.340 -0.000 0.000 0.196 51 Q C 2.222 178.183 176.000 -0.064 0.000 0.967 51 Q CA 1.076 56.872 55.803 -0.012 0.000 0.832 51 Q CB -0.355 28.372 28.738 -0.018 0.000 0.899 51 Q HN 0.631 nan 8.270 nan 0.000 0.442 52 Q N 0.215 119.931 119.800 -0.140 0.000 2.084 52 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 52 Q C 1.970 177.826 176.000 -0.241 0.000 0.978 52 Q CA 1.410 57.111 55.803 -0.170 0.000 0.844 52 Q CB -0.362 28.263 28.738 -0.188 0.000 0.898 52 Q HN 0.339 nan 8.270 nan 0.000 0.426 53 A N 0.866 123.425 122.820 -0.436 0.000 1.908 53 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 53 A C 2.068 179.449 177.584 -0.339 0.000 1.181 53 A CA 1.718 53.339 52.037 -0.694 0.000 0.627 53 A CB -0.545 17.623 19.000 -1.386 0.000 0.818 53 A HN 0.427 nan 8.150 nan 0.000 0.445 54 Q N -0.490 119.312 119.800 0.004 0.000 2.124 54 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 54 Q C 1.951 178.031 176.000 0.134 0.000 0.977 54 Q CA 1.592 57.551 55.803 0.259 0.000 0.850 54 Q CB -0.262 28.615 28.738 0.232 0.000 0.901 54 Q HN 0.819 nan 8.270 nan 0.000 0.429 55 N N -0.384 118.343 118.700 0.044 0.000 2.080 55 N HA -0.142 4.598 4.740 -0.000 0.000 0.189 55 N C 1.898 177.457 175.510 0.081 0.000 1.036 55 N CA 1.205 54.282 53.050 0.046 0.000 0.846 55 N CB 0.008 38.493 38.487 -0.004 0.000 1.015 55 N HN -0.020 nan 8.380 nan 0.000 0.423 56 V N 1.744 121.676 119.914 0.030 0.000 2.252 56 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 56 V C 2.528 178.640 176.094 0.030 0.000 1.056 56 V CA 1.758 64.094 62.300 0.059 0.000 1.022 56 V CB -0.757 31.044 31.823 -0.035 0.000 0.641 56 V HN 0.412 nan 8.190 nan 0.000 0.445 57 Q N -0.506 119.309 119.800 0.024 0.000 2.135 57 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 57 Q C 2.508 178.602 176.000 0.156 0.000 0.981 57 Q CA 2.184 58.048 55.803 0.101 0.000 0.856 57 Q CB -0.219 28.684 28.738 0.276 0.000 0.902 57 Q HN 0.621 nan 8.270 nan 0.000 0.425 58 S N -0.557 115.239 115.700 0.159 0.000 2.356 58 S HA -0.187 4.283 4.470 -0.000 0.000 0.223 58 S C 1.732 176.430 174.600 0.163 0.000 1.032 58 S CA 1.239 59.524 58.200 0.142 0.000 1.005 58 S CB -0.489 62.784 63.200 0.122 0.000 0.867 58 S HN 0.654 nan 8.310 nan 0.000 0.449 59 Y N 1.390 121.734 120.300 0.073 0.000 2.333 59 Y HA -0.077 4.473 4.550 0.000 0.000 0.290 59 Y C 2.047 177.972 175.900 0.041 0.000 1.144 59 Y CA 1.956 60.088 58.100 0.054 0.000 1.228 59 Y CB -0.696 37.809 38.460 0.075 0.000 0.985 59 Y HN 0.511 nan 8.280 nan 0.000 0.542 60 H N -1.411 117.507 119.070 -0.253 0.000 2.343 60 H HA -0.049 4.507 4.556 -0.000 0.000 0.303 60 H C 2.304 177.500 175.328 -0.220 0.000 1.068 60 H CA 1.798 57.600 56.048 -0.409 0.000 1.359 60 H CB 0.005 29.708 29.762 -0.099 0.000 1.402 60 H HN 0.391 nan 8.280 nan 0.000 0.515 61 V N -0.562 119.410 119.914 0.097 0.000 2.649 61 V HA -0.021 4.099 4.120 -0.000 0.000 0.248 61 V C 2.036 178.147 176.094 0.028 0.000 1.054 61 V CA 0.998 63.353 62.300 0.092 0.000 1.073 61 V CB -0.191 31.700 31.823 0.115 0.000 0.699 61 V HN 0.193 nan 8.190 nan 0.000 0.463 62 R N 0.468 120.977 120.500 0.014 0.000 2.112 62 R HA 0.141 4.481 4.340 -0.000 0.000 0.216 62 R C 2.131 178.414 176.300 -0.028 0.000 1.080 62 R CA 1.181 57.286 56.100 0.008 0.000 0.996 62 R CB -0.331 29.989 30.300 0.034 0.000 0.902 62 R HN 0.534 nan 8.270 nan 0.000 0.449 63 N N 0.896 119.551 118.700 -0.075 0.000 2.258 63 N HA 0.008 4.748 4.740 -0.000 0.000 0.183 63 N C 1.893 177.282 175.510 -0.203 0.000 1.029 63 N CA 0.964 53.950 53.050 -0.106 0.000 0.857 63 N CB 0.057 38.502 38.487 -0.069 0.000 1.008 63 N HN 0.112 nan 8.380 nan 0.000 0.433 64 L N 0.093 121.080 121.223 -0.393 0.000 2.418 64 L HA 0.201 4.541 4.340 -0.000 0.000 0.218 64 L C 1.013 177.745 176.870 -0.230 0.000 1.125 64 L CA 0.355 54.901 54.840 -0.490 0.000 0.835 64 L CB -0.512 40.865 42.059 -1.138 0.000 0.953 64 L HN 0.204 nan 8.230 nan 0.000 0.454 65 G N -0.702 108.034 108.800 -0.106 0.000 2.221 65 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.265 65 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.265 65 G C -0.290 174.734 174.900 0.207 0.000 1.041 65 G CA -0.362 44.763 45.100 0.042 0.000 0.807 65 G HN 0.162 nan 8.290 nan 0.000 0.502 66 W N -0.833 120.427 121.300 -0.066 0.000 2.237 66 W HA 0.513 5.173 4.660 -0.000 0.000 0.335 66 W C 2.029 178.536 176.519 -0.020 0.000 1.230 66 W CA -1.126 56.186 57.345 -0.054 0.000 1.253 66 W CB 0.174 29.590 29.460 -0.075 0.000 1.129 66 W HN 0.581 nan 8.180 nan 0.000 0.590 67 c N -0.870 117.812 118.600 0.136 0.000 2.419 67 c HA -0.027 4.543 4.570 -0.000 0.000 0.283 67 c C 0.430 174.570 174.090 0.084 0.000 1.373 67 c CA 1.142 57.510 56.329 0.065 0.000 1.781 67 c CB -1.198 41.307 42.510 -0.008 0.000 1.886 67 c HN 0.631 nan 8.230 nan 0.000 0.520 68 D N -2.321 118.162 120.400 0.138 0.000 2.804 68 D HA 0.232 4.872 4.640 -0.000 0.000 0.309 68 D C -0.994 175.446 176.300 0.234 0.000 1.311 68 D CA -0.286 53.801 54.000 0.144 0.000 0.765 68 D CB 1.089 41.936 40.800 0.078 0.000 1.293 68 D HN 0.104 nan 8.370 nan 0.000 0.434 69 V N 1.048 121.085 119.914 0.204 0.000 2.928 69 V HA 0.400 4.520 4.120 -0.000 0.000 0.307 69 V C 1.583 177.807 176.094 0.216 0.000 1.105 69 V CA 1.515 63.918 62.300 0.170 0.000 1.223 69 V CB 1.079 32.930 31.823 0.047 0.000 0.930 69 V HN 0.721 nan 8.190 nan 0.000 0.499 70 G N 4.924 113.941 108.800 0.362 0.000 2.572 70 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.216 70 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.216 70 G C 0.312 175.200 174.900 -0.020 0.000 1.133 70 G CA 0.178 45.355 45.100 0.128 0.000 0.791 70 G HN 0.709 nan 8.290 nan 0.000 0.538 71 Y N -0.520 119.885 120.300 0.176 0.000 2.374 71 Y HA 0.342 4.892 4.550 0.000 0.000 0.322 71 Y C 1.335 177.190 175.900 -0.075 0.000 1.275 71 Y CA -0.811 57.311 58.100 0.036 0.000 1.307 71 Y CB 0.979 39.436 38.460 -0.004 0.000 1.282 71 Y HN -0.115 nan 8.280 nan 0.000 0.509 72 N N -0.209 118.483 118.700 -0.014 0.000 2.368 72 N HA 0.134 4.874 4.740 -0.000 0.000 0.176 72 N C -1.194 173.876 175.510 -0.733 0.000 1.021 72 N CA 0.653 53.488 53.050 -0.360 0.000 0.888 72 N CB 0.306 38.584 38.487 -0.348 0.000 0.995 72 N HN 0.369 nan 8.380 nan 0.000 0.437 73 F N -0.477 119.412 119.950 -0.101 0.000 2.619 73 F HA 0.494 5.022 4.527 0.000 0.000 0.308 73 F C -1.274 174.436 175.800 -0.150 0.000 1.097 73 F CA -1.094 56.819 58.000 -0.145 0.000 0.953 73 F CB 1.574 40.418 39.000 -0.259 0.000 1.287 73 F HN -0.324 nan 8.300 nan 0.000 0.446 74 L N 3.430 124.689 121.223 0.061 0.000 2.362 74 L HA 0.616 4.956 4.340 -0.000 0.000 0.275 74 L C -0.962 175.858 176.870 -0.083 0.000 0.998 74 L CA -0.377 54.400 54.840 -0.104 0.000 0.820 74 L CB 1.680 43.626 42.059 -0.190 0.000 1.270 74 L HN 0.339 nan 8.230 nan 0.000 0.415 75 I N 1.888 122.306 120.570 -0.253 0.000 2.377 75 I HA 0.712 4.882 4.170 -0.000 0.000 0.293 75 I C 0.675 176.698 176.117 -0.157 0.000 0.987 75 I CA -0.031 61.086 61.300 -0.307 0.000 1.185 75 I CB 1.696 39.188 38.000 -0.845 0.000 1.341 75 I HN 0.610 nan 8.210 nan 0.000 0.455 76 G N 3.376 112.178 108.800 0.002 0.000 2.473 76 G HA2 0.415 4.375 3.960 -0.000 0.000 0.321 76 G HA3 0.415 4.375 3.960 -0.000 0.000 0.321 76 G C 0.188 175.154 174.900 0.110 0.000 1.200 76 G CA -0.422 44.716 45.100 0.063 0.000 0.963 76 G HN 0.646 nan 8.290 nan 0.000 0.483 77 E N 0.212 120.507 120.200 0.159 0.000 2.516 77 E HA -0.098 4.252 4.350 -0.000 0.000 0.199 77 E C 0.946 177.623 176.600 0.129 0.000 1.069 77 E CA 0.607 57.111 56.400 0.173 0.000 0.876 77 E CB 0.316 30.157 29.700 0.235 0.000 0.843 77 E HN 0.655 nan 8.360 nan 0.000 0.530 78 D N -0.188 120.283 120.400 0.119 0.000 2.347 78 D HA -0.034 4.606 4.640 -0.000 0.000 0.213 78 D C 1.390 177.738 176.300 0.080 0.000 0.985 78 D CA 0.809 54.871 54.000 0.104 0.000 0.879 78 D CB 0.036 40.917 40.800 0.136 0.000 0.919 78 D HN 0.172 nan 8.370 nan 0.000 0.526 79 G N 0.060 108.903 108.800 0.072 0.000 2.141 79 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.242 79 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.242 79 G C -0.077 174.824 174.900 0.001 0.000 0.982 79 G CA 0.360 45.482 45.100 0.036 0.000 0.662 79 G HN 0.406 nan 8.290 nan 0.000 0.527 80 L N -0.209 121.020 121.223 0.010 0.000 2.333 80 L HA 0.780 5.120 4.340 -0.000 0.000 0.269 80 L C 0.274 177.072 176.870 -0.121 0.000 1.010 80 L CA -1.494 53.292 54.840 -0.090 0.000 0.818 80 L CB 2.232 44.193 42.059 -0.163 0.000 1.306 80 L HN -0.096 nan 8.230 nan 0.000 0.430 81 V N 1.323 121.100 119.914 -0.229 0.000 2.427 81 V HA 0.333 4.453 4.120 -0.000 0.000 0.286 81 V C -0.981 174.945 176.094 -0.280 0.000 1.034 81 V CA -0.435 61.756 62.300 -0.180 0.000 0.893 81 V CB 1.283 32.982 31.823 -0.207 0.000 0.982 81 V HN 0.370 nan 8.190 nan 0.000 0.452 82 Y N 2.250 122.517 120.300 -0.055 0.000 2.331 82 Y HA 0.368 4.918 4.550 -0.000 0.000 0.338 82 Y C 0.530 176.519 175.900 0.150 0.000 0.992 82 Y CA -0.741 57.333 58.100 -0.044 0.000 1.121 82 Y CB 1.149 39.359 38.460 -0.416 0.000 1.184 82 Y HN 0.633 nan 8.280 nan 0.000 0.469 83 E N 2.058 122.510 120.200 0.419 0.000 2.344 83 E HA 0.319 4.669 4.350 -0.000 0.000 0.270 83 E C 0.066 176.861 176.600 0.325 0.000 1.021 83 E CA 0.192 56.785 56.400 0.321 0.000 0.887 83 E CB 0.691 30.557 29.700 0.277 0.000 0.997 83 E HN 0.972 nan 8.360 nan 0.000 0.429 84 G N 4.013 112.789 108.800 -0.039 0.000 2.930 84 G HA2 0.037 3.997 3.960 -0.000 0.000 0.209 84 G HA3 0.037 3.997 3.960 -0.000 0.000 0.209 84 G C 0.766 175.621 174.900 -0.075 0.000 2.018 84 G CA -0.296 44.841 45.100 0.061 0.000 0.751 84 G HN 0.536 nan 8.290 nan 0.000 0.770 85 R N 0.322 120.715 120.500 -0.178 0.000 2.275 85 R HA 0.296 4.636 4.340 -0.000 0.000 0.199 85 R C 1.287 177.427 176.300 -0.267 0.000 0.989 85 R CA 0.602 56.608 56.100 -0.155 0.000 1.016 85 R CB -0.086 30.160 30.300 -0.091 0.000 0.918 85 R HN 0.750 nan 8.270 nan 0.000 0.473 86 G N 0.210 108.644 108.800 -0.610 0.000 2.681 86 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 86 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 86 G C -0.022 174.589 174.900 -0.482 0.000 1.353 86 G CA -0.134 44.540 45.100 -0.710 0.000 0.872 86 G HN 0.413 nan 8.290 nan 0.000 0.557 87 W N 0.316 121.626 121.300 0.017 0.000 2.595 87 W HA 0.117 4.777 4.660 -0.000 0.000 0.257 87 W C 2.375 178.929 176.519 0.057 0.000 1.267 87 W CA 0.634 58.050 57.345 0.118 0.000 1.300 87 W CB 0.042 29.597 29.460 0.158 0.000 1.120 87 W HN 0.469 nan 8.180 nan 0.000 0.618 88 N N -0.586 118.242 118.700 0.214 0.000 2.545 88 N HA 0.035 4.775 4.740 -0.000 0.000 0.190 88 N C 0.512 176.069 175.510 0.077 0.000 1.043 88 N CA 0.371 53.507 53.050 0.142 0.000 0.879 88 N CB 0.044 38.605 38.487 0.123 0.000 1.210 88 N HN -0.131 nan 8.380 nan 0.000 0.437 89 I N 2.838 123.429 120.570 0.035 0.000 2.529 89 I HA 0.008 4.178 4.170 -0.000 0.000 0.284 89 I C 0.969 177.095 176.117 0.015 0.000 1.082 89 I CA -0.311 60.996 61.300 0.012 0.000 1.406 89 I CB 0.636 38.629 38.000 -0.012 0.000 1.405 89 I HN 0.046 nan 8.210 nan 0.000 0.548 90 K N 5.355 125.763 120.400 0.014 0.000 2.416 90 K HA 0.254 4.574 4.320 -0.000 0.000 0.283 90 K C 0.358 176.955 176.600 -0.004 0.000 1.037 90 K CA -0.204 56.095 56.287 0.020 0.000 0.995 90 K CB 0.579 33.078 32.500 -0.002 0.000 0.938 90 K HN 0.796 nan 8.250 nan 0.000 0.475 91 G N 2.056 110.891 108.800 0.058 0.000 2.535 91 G HA2 0.502 4.462 3.960 -0.000 0.000 0.282 91 G HA3 0.502 4.462 3.960 -0.000 0.000 0.282 91 G C -1.025 173.819 174.900 -0.092 0.000 1.350 91 G CA -0.464 44.679 45.100 0.072 0.000 1.039 91 G HN 0.744 nan 8.290 nan 0.000 0.509 92 A N -0.689 122.041 122.820 -0.151 0.000 2.745 92 A HA 0.625 4.945 4.320 -0.000 0.000 0.301 92 A C -0.295 177.166 177.584 -0.206 0.000 1.188 92 A CA -0.207 51.574 52.037 -0.427 0.000 0.746 92 A CB 0.185 18.602 19.000 -0.972 0.000 1.207 92 A HN 1.217 nan 8.150 nan 0.000 0.432 93 H N -1.609 117.437 119.070 -0.040 0.000 3.770 93 H HA 0.566 5.122 4.556 -0.000 0.000 0.264 93 H C 0.327 175.716 175.328 0.101 0.000 1.164 93 H CA 0.684 56.767 56.048 0.058 0.000 1.158 93 H CB 0.265 30.088 29.762 0.103 0.000 1.653 93 H HN 0.705 nan 8.280 nan 0.000 0.795 94 A N 0.355 123.113 122.820 -0.103 0.000 2.733 94 A HA 0.689 5.009 4.320 -0.000 0.000 0.232 94 A C 1.048 178.722 177.584 0.150 0.000 1.251 94 A CA 0.327 52.443 52.037 0.131 0.000 1.015 94 A CB 0.039 19.148 19.000 0.180 0.000 1.291 94 A HN 1.195 nan 8.150 nan 0.000 0.595 95 G N -0.320 108.511 108.800 0.051 0.000 2.612 95 G HA2 0.059 4.019 3.960 -0.000 0.000 0.686 95 G HA3 0.059 4.019 3.960 -0.000 0.000 0.686 95 G C -2.095 172.813 174.900 0.015 0.000 1.274 95 G CA -0.219 44.920 45.100 0.064 0.000 0.849 95 G HN -0.022 nan 8.290 nan 0.000 0.595 96 P HA -0.041 nan 4.420 nan 0.000 0.221 96 P C 1.825 179.088 177.300 -0.062 0.000 1.145 96 P CA 2.368 65.444 63.100 -0.040 0.000 0.795 96 P CB 0.007 31.688 31.700 -0.032 0.000 0.775 97 T N -3.094 111.423 114.554 -0.061 0.000 2.852 97 T HA -0.067 4.283 4.350 -0.000 0.000 0.256 97 T C 1.311 175.804 174.700 -0.346 0.000 1.038 97 T CA 0.949 62.910 62.100 -0.230 0.000 1.141 97 T CB -0.858 67.820 68.868 -0.316 0.000 0.869 97 T HN 0.168 nan 8.240 nan 0.000 0.439 98 W N 1.730 122.996 121.300 -0.056 0.000 2.630 98 W HA 0.280 4.940 4.660 -0.000 0.000 0.271 98 W C 2.180 178.678 176.519 -0.035 0.000 1.244 98 W CA -0.533 56.786 57.345 -0.042 0.000 1.353 98 W CB -0.474 28.973 29.460 -0.022 0.000 1.080 98 W HN 0.098 nan 8.180 nan 0.000 0.594 99 N N 0.740 119.468 118.700 0.046 0.000 2.094 99 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 99 N C -1.083 174.438 175.510 0.018 0.000 1.023 99 N CA 1.605 54.595 53.050 -0.100 0.000 0.857 99 N CB -1.925 36.440 38.487 -0.204 0.000 1.013 99 N HN 0.132 nan 8.380 nan 0.000 0.426 100 P HA 0.040 nan 4.420 nan 0.000 0.229 100 P C 1.053 178.403 177.300 0.084 0.000 1.160 100 P CA 0.784 63.899 63.100 0.026 0.000 0.777 100 P CB -0.027 31.663 31.700 -0.017 0.000 0.814 101 I N -4.677 115.972 120.570 0.133 0.000 3.856 101 I HA 0.405 4.575 4.170 -0.000 0.000 0.330 101 I C -0.176 176.182 176.117 0.402 0.000 1.546 101 I CA -0.491 60.946 61.300 0.228 0.000 1.132 101 I CB 0.217 38.327 38.000 0.183 0.000 1.157 101 I HN -0.197 nan 8.210 nan 0.000 0.440 102 S N 0.032 115.965 115.700 0.387 0.000 2.588 102 S HA 0.677 5.147 4.470 -0.000 0.000 0.269 102 S C -1.121 173.721 174.600 0.404 0.000 1.157 102 S CA -0.732 57.744 58.200 0.459 0.000 0.824 102 S CB 1.986 65.536 63.200 0.583 0.000 1.126 102 S HN 0.098 nan 8.310 nan 0.000 0.464 103 I N 1.286 122.053 120.570 0.329 0.000 2.428 103 I HA 0.628 4.798 4.170 -0.000 0.000 0.296 103 I C 0.719 176.855 176.117 0.031 0.000 0.985 103 I CA 0.017 61.447 61.300 0.217 0.000 1.260 103 I CB 1.544 39.693 38.000 0.250 0.000 1.389 103 I HN 0.979 nan 8.210 nan 0.000 0.484 104 G N 7.701 116.356 108.800 -0.242 0.000 2.716 104 G HA2 0.549 4.509 3.960 -0.000 0.000 0.333 104 G HA3 0.549 4.509 3.960 -0.000 0.000 0.333 104 G C -0.362 174.451 174.900 -0.145 0.000 1.168 104 G CA -0.397 44.368 45.100 -0.558 0.000 1.064 104 G HN 0.642 nan 8.290 nan 0.000 0.479 105 I N 0.162 120.710 120.570 -0.037 0.000 2.472 105 I HA 0.796 4.966 4.170 -0.000 0.000 0.290 105 I C -0.150 175.918 176.117 -0.081 0.000 1.016 105 I CA -0.615 60.678 61.300 -0.012 0.000 1.348 105 I CB 2.150 40.168 38.000 0.030 0.000 1.417 105 I HN 0.246 nan 8.210 nan 0.000 0.521 106 S N 5.095 120.660 115.700 -0.225 0.000 2.571 106 S HA 0.609 5.079 4.470 -0.000 0.000 0.284 106 S C -0.928 173.565 174.600 -0.177 0.000 1.128 106 S CA -0.539 57.495 58.200 -0.276 0.000 0.970 106 S CB 0.762 63.368 63.200 -0.990 0.000 1.039 106 S HN 0.456 nan 8.310 nan 0.000 0.485 107 F N 3.737 123.638 119.950 -0.082 0.000 2.427 107 F HA 0.401 4.928 4.527 -0.000 0.000 0.352 107 F C 0.962 176.827 175.800 0.109 0.000 1.100 107 F CA -0.411 57.590 58.000 0.001 0.000 1.191 107 F CB 0.828 39.768 39.000 -0.100 0.000 1.128 107 F HN 0.458 nan 8.300 nan 0.000 0.533 108 M N 4.060 123.785 119.600 0.208 0.000 2.974 108 M HA 0.423 4.903 4.480 -0.000 0.000 0.301 108 M C 0.424 176.869 176.300 0.241 0.000 1.409 108 M CA 0.099 55.480 55.300 0.135 0.000 1.515 108 M CB -0.416 32.166 32.600 -0.030 0.000 1.163 108 M HN 0.780 nan 8.290 nan 0.000 0.520 109 G N 0.841 109.796 108.800 0.259 0.000 2.340 109 G HA2 0.136 4.096 3.960 -0.000 0.000 0.299 109 G HA3 0.136 4.096 3.960 -0.000 0.000 0.299 109 G C -1.951 172.846 174.900 -0.171 0.000 1.291 109 G CA -0.772 44.311 45.100 -0.028 0.000 0.841 109 G HN 0.396 nan 8.290 nan 0.000 0.500 110 N N 0.029 118.481 118.700 -0.412 0.000 2.564 110 N HA 0.353 5.093 4.740 -0.000 0.000 0.248 110 N C -1.035 174.271 175.510 -0.340 0.000 0.986 110 N CA -0.368 52.599 53.050 -0.138 0.000 0.921 110 N CB 0.977 39.408 38.487 -0.093 0.000 1.136 110 N HN 0.446 nan 8.380 nan 0.000 0.509 111 Y N 2.511 122.921 120.300 0.184 0.000 2.746 111 Y HA 0.220 4.770 4.550 -0.000 0.000 0.312 111 Y C 1.872 177.730 175.900 -0.071 0.000 1.117 111 Y CA -0.378 57.711 58.100 -0.018 0.000 1.324 111 Y CB 0.325 38.724 38.460 -0.101 0.000 1.173 111 Y HN 0.423 nan 8.280 nan 0.000 0.529 112 M N 0.036 119.659 119.600 0.037 0.000 2.077 112 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 112 M C 0.321 176.619 176.300 -0.003 0.000 1.070 112 M CA 1.811 57.116 55.300 0.007 0.000 1.125 112 M CB -0.558 32.054 32.600 0.021 0.000 1.339 112 M HN 0.333 nan 8.290 nan 0.000 0.409 113 N N -0.100 118.593 118.700 -0.012 0.000 2.541 113 N HA 0.247 4.987 4.740 -0.000 0.000 0.297 113 N C -0.832 174.667 175.510 -0.019 0.000 1.503 113 N CA -0.064 52.977 53.050 -0.015 0.000 0.919 113 N CB 0.906 39.382 38.487 -0.018 0.000 1.305 113 N HN 0.088 nan 8.380 nan 0.000 0.501 114 R N -0.371 120.130 120.500 0.002 0.000 2.734 114 R HA 0.563 4.903 4.340 -0.000 0.000 0.271 114 R C -1.454 174.917 176.300 0.118 0.000 1.021 114 R CA -0.924 55.188 56.100 0.021 0.000 0.893 114 R CB 2.012 32.273 30.300 -0.066 0.000 1.244 114 R HN -0.076 nan 8.270 nan 0.000 0.464 115 V N 0.147 120.121 119.914 0.101 0.000 2.540 115 V HA 0.543 4.662 4.120 -0.000 0.000 0.302 115 V C -2.324 173.826 176.094 0.094 0.000 1.035 115 V CA -2.227 60.111 62.300 0.063 0.000 0.873 115 V CB 1.503 33.327 31.823 0.001 0.000 0.992 115 V HN 0.656 nan 8.190 nan 0.000 0.428 116 P HA 0.332 nan 4.420 nan 0.000 0.276 116 P C -2.686 174.639 177.300 0.043 0.000 1.235 116 P CA -1.308 61.775 63.100 -0.029 0.000 0.772 116 P CB 0.298 31.761 31.700 -0.395 0.000 0.871 117 P HA -0.023 nan 4.420 nan 0.000 0.266 117 P C -1.773 175.575 177.300 0.081 0.000 1.186 117 P CA -0.556 62.592 63.100 0.081 0.000 0.767 117 P CB -0.712 31.045 31.700 0.095 0.000 0.820 118 P HA -0.222 nan 4.420 nan 0.000 0.214 118 P C 1.455 178.795 177.300 0.067 0.000 1.163 118 P CA 1.816 64.953 63.100 0.062 0.000 0.889 118 P CB -0.230 31.495 31.700 0.043 0.000 0.790 119 R N -0.237 120.298 120.500 0.057 0.000 2.139 119 R HA -0.127 4.213 4.340 -0.000 0.000 0.243 119 R C 2.062 178.397 176.300 0.058 0.000 1.145 119 R CA 1.866 57.995 56.100 0.048 0.000 0.976 119 R CB -1.581 28.745 30.300 0.043 0.000 0.866 119 R HN 0.093 nan 8.270 nan 0.000 0.449 120 A N 1.612 124.490 122.820 0.096 0.000 1.897 120 A HA 0.049 4.369 4.320 -0.000 0.000 0.215 120 A C 2.273 179.974 177.584 0.196 0.000 1.181 120 A CA 0.779 52.890 52.037 0.122 0.000 0.620 120 A CB -0.328 18.786 19.000 0.189 0.000 0.821 120 A HN 0.261 nan 8.150 nan 0.000 0.443 121 L N -0.933 120.433 121.223 0.238 0.000 2.056 121 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 121 L C 2.872 179.830 176.870 0.146 0.000 1.078 121 L CA 1.241 56.262 54.840 0.301 0.000 0.749 121 L CB -0.397 41.803 42.059 0.236 0.000 0.901 121 L HN 0.339 nan 8.230 nan 0.000 0.433 122 R N -0.306 120.233 120.500 0.066 0.000 2.083 122 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 122 R C 2.373 178.656 176.300 -0.029 0.000 1.137 122 R CA 1.519 57.618 56.100 -0.002 0.000 0.951 122 R CB -0.551 29.747 30.300 -0.002 0.000 0.851 122 R HN 0.374 nan 8.270 nan 0.000 0.434 123 A N 1.012 123.818 122.820 -0.023 0.000 1.940 123 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 123 A C 2.321 179.844 177.584 -0.101 0.000 1.176 123 A CA 1.808 53.804 52.037 -0.069 0.000 0.631 123 A CB -0.542 18.411 19.000 -0.078 0.000 0.814 123 A HN 0.446 nan 8.150 nan 0.000 0.446 124 A N -1.055 121.729 122.820 -0.061 0.000 1.841 124 A HA -0.179 4.141 4.320 -0.000 0.000 0.214 124 A C 2.145 179.690 177.584 -0.066 0.000 1.195 124 A CA 1.998 54.014 52.037 -0.035 0.000 0.611 124 A CB -0.682 18.470 19.000 0.255 0.000 0.835 124 A HN 0.493 nan 8.150 nan 0.000 0.443 125 Q N -0.085 119.630 119.800 -0.141 0.000 2.152 125 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 125 Q C 1.916 177.817 176.000 -0.164 0.000 0.985 125 Q CA 2.212 57.838 55.803 -0.295 0.000 0.863 125 Q CB -0.395 28.129 28.738 -0.357 0.000 0.904 125 Q HN 0.724 nan 8.270 nan 0.000 0.422 126 N N -0.893 117.735 118.700 -0.119 0.000 2.106 126 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 126 N C 1.403 176.856 175.510 -0.094 0.000 1.029 126 N CA 1.053 54.047 53.050 -0.093 0.000 0.848 126 N CB -0.362 38.077 38.487 -0.081 0.000 1.007 126 N HN 0.297 nan 8.380 nan 0.000 0.423 127 L N 0.925 122.075 121.223 -0.122 0.000 1.997 127 L HA -0.154 4.186 4.340 -0.000 0.000 0.216 127 L C 1.951 178.793 176.870 -0.047 0.000 1.074 127 L CA 1.666 56.417 54.840 -0.147 0.000 0.763 127 L CB -0.902 40.985 42.059 -0.287 0.000 0.890 127 L HN 0.304 nan 8.230 nan 0.000 0.434 128 L N -0.814 120.357 121.223 -0.087 0.000 2.042 128 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 128 L C 2.693 179.451 176.870 -0.186 0.000 1.076 128 L CA 1.303 56.038 54.840 -0.174 0.000 0.749 128 L CB -1.086 40.843 42.059 -0.218 0.000 0.893 128 L HN 0.428 nan 8.230 nan 0.000 0.432 129 A N -0.876 121.885 122.820 -0.098 0.000 1.908 129 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 129 A C 2.493 180.016 177.584 -0.102 0.000 1.181 129 A CA 1.981 53.978 52.037 -0.068 0.000 0.627 129 A CB -1.324 17.647 19.000 -0.048 0.000 0.818 129 A HN 0.588 nan 8.150 nan 0.000 0.445 130 c N -0.680 117.866 118.600 -0.091 0.000 2.429 130 c HA 0.014 4.584 4.570 -0.000 0.000 0.277 130 c C 2.967 176.881 174.090 -0.293 0.000 1.262 130 c CA 1.074 57.340 56.329 -0.105 0.000 1.733 130 c CB -1.653 40.870 42.510 0.022 0.000 2.010 130 c HN 0.651 nan 8.230 nan 0.000 0.483 131 G N 0.180 108.763 108.800 -0.361 0.000 2.491 131 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 131 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 131 G C 1.714 176.287 174.900 -0.545 0.000 1.180 131 G CA 1.623 46.238 45.100 -0.807 0.000 0.774 131 G HN 0.448 nan 8.290 nan 0.000 0.562 132 V N 1.623 121.349 119.914 -0.313 0.000 2.295 132 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 132 V C 3.352 179.341 176.094 -0.175 0.000 1.049 132 V CA 2.104 64.295 62.300 -0.182 0.000 1.024 132 V CB -1.038 30.751 31.823 -0.057 0.000 0.648 132 V HN 0.512 nan 8.190 nan 0.000 0.447 133 A N -0.263 122.453 122.820 -0.172 0.000 1.940 133 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 133 A C 2.187 179.669 177.584 -0.171 0.000 1.176 133 A CA 1.872 53.825 52.037 -0.139 0.000 0.631 133 A CB -0.525 18.408 19.000 -0.113 0.000 0.814 133 A HN 0.531 nan 8.150 nan 0.000 0.446 134 L N -1.905 119.156 121.223 -0.269 0.000 2.313 134 L HA 0.151 4.491 4.340 -0.000 0.000 0.214 134 L C 1.821 178.540 176.870 -0.251 0.000 1.119 134 L CA 0.703 55.375 54.840 -0.280 0.000 0.809 134 L CB -0.211 41.579 42.059 -0.448 0.000 0.933 134 L HN 0.610 nan 8.230 nan 0.000 0.449 135 G N -1.013 107.627 108.800 -0.267 0.000 2.159 135 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.227 135 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.227 135 G C 0.942 175.721 174.900 -0.202 0.000 0.986 135 G CA 0.375 45.363 45.100 -0.186 0.000 0.651 135 G HN 0.379 nan 8.290 nan 0.000 0.523 136 A N -0.676 121.930 122.820 -0.356 0.000 1.929 136 A HA 0.600 4.920 4.320 -0.000 0.000 0.216 136 A C 1.266 178.772 177.584 -0.131 0.000 1.176 136 A CA 1.228 53.102 52.037 -0.271 0.000 0.628 136 A CB 0.014 18.684 19.000 -0.550 0.000 0.816 136 A HN 0.737 nan 8.150 nan 0.000 0.444 137 L N -0.112 120.984 121.223 -0.211 0.000 2.334 137 L HA 0.405 4.745 4.340 -0.000 0.000 0.272 137 L C -0.003 176.837 176.870 -0.051 0.000 1.020 137 L CA -1.018 53.763 54.840 -0.100 0.000 0.812 137 L CB 1.395 43.312 42.059 -0.236 0.000 1.264 137 L HN 0.224 nan 8.230 nan 0.000 0.439 138 R N 0.347 120.866 120.500 0.031 0.000 2.643 138 R HA 0.055 4.395 4.340 -0.000 0.000 0.270 138 R C 1.316 177.681 176.300 0.108 0.000 1.061 138 R CA 0.185 56.313 56.100 0.048 0.000 1.107 138 R CB 0.652 30.980 30.300 0.045 0.000 0.999 138 R HN 0.833 nan 8.270 nan 0.000 0.460 139 S N 1.716 117.459 115.700 0.072 0.000 2.387 139 S HA -0.260 4.210 4.470 -0.000 0.000 0.230 139 S C 0.899 175.589 174.600 0.150 0.000 1.035 139 S CA 1.677 59.937 58.200 0.099 0.000 1.014 139 S CB -0.596 62.638 63.200 0.056 0.000 0.836 139 S HN 0.878 nan 8.310 nan 0.000 0.466 140 N N 0.641 119.408 118.700 0.112 0.000 3.170 140 N HA 0.318 5.058 4.740 -0.000 0.000 0.305 140 N C -0.280 175.269 175.510 0.064 0.000 1.499 140 N CA -1.093 52.017 53.050 0.100 0.000 1.110 140 N CB -0.047 38.474 38.487 0.057 0.000 1.390 140 N HN 0.606 nan 8.380 nan 0.000 0.508 141 Y N -0.714 119.576 120.300 -0.017 0.000 2.357 141 Y HA 0.324 4.874 4.550 0.000 0.000 0.340 141 Y C -0.102 175.840 175.900 0.071 0.000 1.260 141 Y CA -0.885 57.185 58.100 -0.049 0.000 1.425 141 Y CB 0.591 38.990 38.460 -0.101 0.000 1.326 141 Y HN 0.152 nan 8.280 nan 0.000 0.580 142 E N 1.656 121.958 120.200 0.170 0.000 2.158 142 E HA 0.467 4.817 4.350 -0.000 0.000 0.271 142 E C -1.237 175.582 176.600 0.366 0.000 0.911 142 E CA -0.942 55.577 56.400 0.199 0.000 0.767 142 E CB 2.196 32.000 29.700 0.174 0.000 1.120 142 E HN 0.525 nan 8.360 nan 0.000 0.405 143 V N 3.224 123.349 119.914 0.352 0.000 2.644 143 V HA 0.388 4.508 4.120 -0.000 0.000 0.295 143 V C -0.036 176.190 176.094 0.219 0.000 1.053 143 V CA -0.306 62.236 62.300 0.404 0.000 0.987 143 V CB 1.563 33.725 31.823 0.565 0.000 1.006 143 V HN 0.588 nan 8.190 nan 0.000 0.472 144 K N 1.038 121.559 120.400 0.203 0.000 2.532 144 K HA 0.666 4.986 4.320 -0.000 0.000 0.265 144 K C -0.164 176.552 176.600 0.193 0.000 0.948 144 K CA -0.194 56.141 56.287 0.080 0.000 0.842 144 K CB 2.069 34.505 32.500 -0.108 0.000 1.392 144 K HN 0.860 nan 8.250 nan 0.000 0.436 145 G N 0.239 109.218 108.800 0.298 0.000 2.537 145 G HA2 0.091 4.051 3.960 -0.000 0.000 0.273 145 G HA3 0.091 4.051 3.960 -0.000 0.000 0.273 145 G C 0.159 175.196 174.900 0.228 0.000 1.189 145 G CA -0.055 45.252 45.100 0.345 0.000 0.881 145 G HN 0.871 nan 8.290 nan 0.000 0.535 146 H N 0.549 119.676 119.070 0.094 0.000 2.363 146 H HA -0.105 4.451 4.556 -0.000 0.000 0.301 146 H C 2.584 177.913 175.328 0.002 0.000 1.074 146 H CA 1.230 57.316 56.048 0.064 0.000 1.354 146 H CB 0.286 30.125 29.762 0.128 0.000 1.397 146 H HN 0.591 nan 8.280 nan 0.000 0.516 147 R N 0.295 120.765 120.500 -0.051 0.000 2.237 147 R HA -0.077 4.263 4.340 -0.000 0.000 0.219 147 R C 0.821 177.054 176.300 -0.112 0.000 1.080 147 R CA 1.493 57.479 56.100 -0.190 0.000 0.995 147 R CB -0.060 30.037 30.300 -0.339 0.000 0.875 147 R HN 0.286 nan 8.270 nan 0.000 0.462 148 D N 1.030 121.416 120.400 -0.023 0.000 2.269 148 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 148 D C 1.699 177.947 176.300 -0.087 0.000 0.963 148 D CA 1.320 55.314 54.000 -0.011 0.000 0.864 148 D CB 0.476 41.295 40.800 0.032 0.000 0.936 148 D HN 0.362 nan 8.370 nan 0.000 0.505 149 V N -3.709 116.132 119.914 -0.122 0.000 3.502 149 V HA 0.297 4.417 4.120 -0.000 0.000 0.288 149 V C 0.180 176.275 176.094 0.001 0.000 1.461 149 V CA -0.184 62.032 62.300 -0.141 0.000 1.029 149 V CB 0.414 31.923 31.823 -0.524 0.000 0.843 149 V HN -0.149 nan 8.190 nan 0.000 0.438 150 Q N 0.595 120.378 119.800 -0.028 0.000 2.418 150 Q HA 0.448 4.788 4.340 -0.000 0.000 0.282 150 Q C -3.098 172.840 176.000 -0.102 0.000 1.044 150 Q CA -1.607 54.174 55.803 -0.037 0.000 0.813 150 Q CB 2.562 31.270 28.738 -0.051 0.000 1.428 150 Q HN 0.117 nan 8.270 nan 0.000 0.402 151 P HA 0.145 nan 4.420 nan 0.000 0.244 151 P C -0.666 176.572 177.300 -0.103 0.000 1.769 151 P CA 0.382 63.438 63.100 -0.074 0.000 1.102 151 P CB 0.211 31.890 31.700 -0.034 0.000 1.937 152 T N 0.996 115.450 114.554 -0.167 0.000 2.812 152 T HA 0.359 4.709 4.350 -0.000 0.000 0.294 152 T C 0.316 174.925 174.700 -0.152 0.000 1.159 152 T CA -0.492 61.512 62.100 -0.160 0.000 1.008 152 T CB 0.838 69.549 68.868 -0.262 0.000 1.289 152 T HN -0.180 nan 8.240 nan 0.000 0.514 153 L N 1.645 122.824 121.223 -0.074 0.000 2.529 153 L HA 0.418 4.758 4.340 -0.000 0.000 0.223 153 L C 1.340 178.152 176.870 -0.096 0.000 1.113 153 L CA 0.761 55.554 54.840 -0.078 0.000 0.861 153 L CB -0.489 41.565 42.059 -0.008 0.000 1.012 153 L HN 0.544 nan 8.230 nan 0.000 0.461 154 S N 1.712 117.425 115.700 0.023 0.000 2.559 154 S HA 0.034 4.504 4.470 -0.000 0.000 0.282 154 S C -1.647 172.911 174.600 -0.071 0.000 1.336 154 S CA -0.461 57.766 58.200 0.046 0.000 1.037 154 S CB 0.189 63.707 63.200 0.530 0.000 0.853 154 S HN 0.174 nan 8.310 nan 0.000 0.523 155 P HA 0.195 nan 4.420 nan 0.000 0.256 155 P C 0.343 177.203 177.300 -0.733 0.000 1.384 155 P CA 0.254 63.179 63.100 -0.291 0.000 0.879 155 P CB -0.500 31.126 31.700 -0.123 0.000 1.403 156 G N 0.564 108.998 108.800 -0.610 0.000 2.674 156 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 156 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 156 G C -0.155 174.654 174.900 -0.150 0.000 1.195 156 G CA -0.444 44.429 45.100 -0.379 0.000 0.776 156 G HN -0.042 nan 8.290 nan 0.000 0.654 157 D N 0.206 120.557 120.400 -0.083 0.000 2.103 157 D HA -0.094 4.546 4.640 -0.000 0.000 0.190 157 D C 2.588 178.877 176.300 -0.018 0.000 0.997 157 D CA 1.684 55.663 54.000 -0.035 0.000 0.833 157 D CB 0.076 40.858 40.800 -0.031 0.000 0.961 157 D HN 0.377 nan 8.370 nan 0.000 0.447 158 R N -0.340 120.139 120.500 -0.035 0.000 2.115 158 R HA 0.051 4.390 4.340 -0.000 0.000 0.226 158 R C 1.901 178.124 176.300 -0.129 0.000 1.100 158 R CA 0.293 56.358 56.100 -0.059 0.000 0.980 158 R CB -0.608 29.672 30.300 -0.032 0.000 0.875 158 R HN 0.198 nan 8.270 nan 0.000 0.445 159 L N -0.779 120.345 121.223 -0.165 0.000 2.179 159 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 159 L C 1.774 178.434 176.870 -0.350 0.000 1.096 159 L CA 1.563 56.199 54.840 -0.340 0.000 0.779 159 L CB -0.648 41.123 42.059 -0.480 0.000 0.922 159 L HN 0.197 nan 8.230 nan 0.000 0.443 160 Y N 0.643 120.742 120.300 -0.336 0.000 2.293 160 Y HA -0.183 4.367 4.550 -0.000 0.000 0.291 160 Y C 2.297 177.988 175.900 -0.347 0.000 1.137 160 Y CA 1.951 59.859 58.100 -0.321 0.000 1.202 160 Y CB -0.048 38.279 38.460 -0.222 0.000 0.990 160 Y HN 0.391 nan 8.280 nan 0.000 0.537 161 E N -0.422 119.607 120.200 -0.285 0.000 2.106 161 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 161 E C 2.014 178.373 176.600 -0.401 0.000 0.984 161 E CA 1.105 57.313 56.400 -0.320 0.000 0.806 161 E CB -0.044 29.559 29.700 -0.162 0.000 0.750 161 E HN 0.401 nan 8.360 nan 0.000 0.458 162 I N 1.372 121.700 120.570 -0.403 0.000 2.202 162 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 162 I C 2.572 178.266 176.117 -0.706 0.000 1.091 162 I CA 1.225 62.279 61.300 -0.410 0.000 1.368 162 I CB -1.070 36.723 38.000 -0.344 0.000 1.058 162 I HN 0.208 nan 8.210 nan 0.000 0.410 163 I N -1.132 118.836 120.570 -1.003 0.000 2.546 163 I HA -0.186 3.984 4.170 -0.000 0.000 0.255 163 I C 2.112 177.615 176.117 -1.024 0.000 1.163 163 I CA 1.068 61.550 61.300 -1.364 0.000 1.457 163 I CB -0.769 36.531 38.000 -1.165 0.000 1.092 163 I HN 0.185 nan 8.210 nan 0.000 0.434 164 Q N 0.935 120.061 119.800 -1.123 0.000 2.437 164 Q HA -0.090 4.250 4.340 -0.000 0.000 0.210 164 Q C 1.852 177.522 176.000 -0.550 0.000 0.972 164 Q CA 1.477 56.515 55.803 -1.276 0.000 0.903 164 Q CB -0.103 28.023 28.738 -1.020 0.000 0.967 164 Q HN 0.563 nan 8.270 nan 0.000 0.486 165 T N -0.373 113.963 114.554 -0.363 0.000 2.976 165 T HA -0.040 4.310 4.350 -0.000 0.000 0.257 165 T C 0.046 174.821 174.700 0.125 0.000 1.051 165 T CA -0.076 61.971 62.100 -0.089 0.000 1.141 165 T CB 0.071 68.910 68.868 -0.047 0.000 0.881 165 T HN 0.219 nan 8.240 nan 0.000 0.461 166 W N 2.568 123.817 121.300 -0.084 0.000 2.253 166 W HA 0.074 4.734 4.660 -0.000 0.000 0.348 166 W C 2.002 178.532 176.519 0.018 0.000 1.267 166 W CA -0.583 56.763 57.345 0.003 0.000 1.298 166 W CB -0.266 29.235 29.460 0.067 0.000 1.181 166 W HN 0.186 nan 8.180 nan 0.000 0.585 167 S N 0.314 116.123 115.700 0.181 0.000 2.428 167 S HA -0.180 4.290 4.470 -0.000 0.000 0.230 167 S C 1.154 175.682 174.600 -0.119 0.000 1.014 167 S CA 1.330 59.517 58.200 -0.022 0.000 0.957 167 S CB -0.495 62.601 63.200 -0.174 0.000 0.784 167 S HN 0.582 nan 8.310 nan 0.000 0.499 168 H N -0.566 118.534 119.070 0.050 0.000 2.533 168 H HA 0.348 4.904 4.556 0.000 0.000 0.271 168 H C -0.081 175.306 175.328 0.099 0.000 1.000 168 H CA -0.172 55.832 56.048 -0.072 0.000 1.149 168 H CB -0.147 29.343 29.762 -0.454 0.000 1.375 168 H HN 0.523 nan 8.280 nan 0.000 0.582 169 Y N 1.506 121.900 120.300 0.157 0.000 2.379 169 Y HA 0.279 4.829 4.550 -0.000 0.000 0.337 169 Y C 0.121 176.067 175.900 0.076 0.000 1.238 169 Y CA -0.604 57.565 58.100 0.116 0.000 1.405 169 Y CB 0.447 38.932 38.460 0.041 0.000 1.310 169 Y HN 0.037 nan 8.280 nan 0.000 0.569 170 R N 4.048 124.154 120.500 -0.657 0.000 2.510 170 R HA 0.617 4.957 4.340 -0.000 0.000 0.287 170 R C -0.815 175.153 176.300 -0.553 0.000 1.084 170 R CA 0.001 55.879 56.100 -0.371 0.000 0.934 170 R CB 0.675 30.917 30.300 -0.098 0.000 1.201 170 R HN 0.939 nan 8.270 nan 0.000 0.431 171 A N 0.000 122.665 122.820 -0.258 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 51.983 52.037 -0.089 0.000 0.836 171 A CB 0.000 19.017 19.000 0.028 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486