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 3nkw_1_B 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 0.000 176.615 176.600 0.025 0.000 1.382 1 E CA 0.000 56.411 56.400 0.018 0.000 0.976 1 E CB 0.000 29.707 29.700 0.011 0.000 0.812 2 D N 2.208 122.624 120.400 0.026 0.000 2.481 2 D HA 0.428 5.068 4.640 0.000 0.000 0.244 2 D C -1.976 174.333 176.300 0.014 0.000 1.057 2 D CA -1.393 52.627 54.000 0.034 0.000 0.848 2 D CB 1.796 42.632 40.800 0.060 0.000 1.388 2 D HN 0.119 nan 8.370 nan 0.000 0.475 3 P HA -0.122 nan 4.420 nan 0.000 0.207 3 P C -1.867 175.422 177.300 -0.019 0.000 1.115 3 P CA 1.750 64.843 63.100 -0.010 0.000 0.956 3 P CB -0.963 30.723 31.700 -0.024 0.000 0.774 4 P HA 0.375 nan 4.420 nan 0.000 0.319 4 P C -1.317 175.966 177.300 -0.029 0.000 1.291 4 P CA -0.876 62.205 63.100 -0.033 0.000 0.817 4 P CB 0.532 32.203 31.700 -0.048 0.000 1.349 5 A N -0.198 122.604 122.820 -0.030 0.000 2.512 5 A HA 0.227 4.547 4.320 0.000 0.000 0.278 5 A C 0.296 177.861 177.584 -0.032 0.000 1.128 5 A CA 0.207 52.228 52.037 -0.027 0.000 0.818 5 A CB -1.829 17.155 19.000 -0.027 0.000 1.044 5 A HN 0.583 nan 8.150 nan 0.000 0.526 6 c N 3.754 122.342 118.600 -0.020 0.000 2.789 6 c HA 0.597 5.167 4.570 0.000 0.000 0.324 6 c C 0.826 174.916 174.090 0.000 0.000 1.042 6 c CA -0.076 56.247 56.329 -0.009 0.000 1.396 6 c CB -0.236 42.279 42.510 0.008 0.000 1.870 6 c HN 1.142 nan 8.230 nan 0.000 0.470 7 G N 4.183 112.971 108.800 -0.019 0.000 2.588 7 G HA2 0.388 4.348 3.960 0.000 0.000 0.297 7 G HA3 0.388 4.348 3.960 0.000 0.000 0.297 7 G C 0.657 175.534 174.900 -0.038 0.000 0.874 7 G CA 0.664 45.746 45.100 -0.031 0.000 1.607 7 G HN 1.561 nan 8.290 nan 0.000 0.486 8 S N 0.403 116.088 115.700 -0.025 0.000 3.628 8 S HA -0.184 4.286 4.470 0.000 0.000 0.373 8 S C 0.732 175.295 174.600 -0.061 0.000 0.968 8 S CA 0.290 58.468 58.200 -0.037 0.000 1.215 8 S CB -1.565 61.606 63.200 -0.048 0.000 0.912 8 S HN 0.693 nan 8.310 nan 0.000 0.495 9 I N 1.205 121.758 120.570 -0.027 0.000 2.496 9 I HA 0.117 4.287 4.170 0.000 0.000 0.285 9 I C 0.809 176.911 176.117 -0.025 0.000 1.080 9 I CA -0.434 60.852 61.300 -0.022 0.000 1.404 9 I CB 0.774 38.822 38.000 0.080 0.000 1.403 9 I HN 0.061 nan 8.210 nan 0.000 0.539 10 V N 9.140 128.988 119.914 -0.110 0.000 2.470 10 V HA 0.125 4.245 4.120 0.000 0.000 0.276 10 V C -1.765 174.422 176.094 0.155 0.000 1.040 10 V CA -1.294 60.979 62.300 -0.045 0.000 1.008 10 V CB 0.112 31.780 31.823 -0.259 0.000 0.990 10 V HN 0.615 nan 8.190 nan 0.000 0.477 11 P HA 0.248 nan 4.420 nan 0.000 0.274 11 P C 0.619 177.939 177.300 0.033 0.000 1.237 11 P CA -0.440 62.724 63.100 0.107 0.000 0.793 11 P CB 1.034 32.758 31.700 0.041 0.000 0.977 12 R N 1.101 121.540 120.500 -0.103 0.000 2.112 12 R HA -0.203 4.137 4.340 0.000 0.000 0.242 12 R C 2.412 178.316 176.300 -0.660 0.000 1.137 12 R CA 1.892 57.644 56.100 -0.580 0.000 0.944 12 R CB -0.522 29.553 30.300 -0.375 0.000 0.857 12 R HN 0.468 nan 8.270 nan 0.000 0.435 13 R N 0.602 120.917 120.500 -0.309 0.000 2.152 13 R HA -0.164 4.176 4.340 0.000 0.000 0.232 13 R C 2.129 178.335 176.300 -0.156 0.000 1.117 13 R CA 1.445 57.414 56.100 -0.219 0.000 0.981 13 R CB -0.018 30.211 30.300 -0.117 0.000 0.870 13 R HN 0.338 nan 8.270 nan 0.000 0.451 14 E N -0.155 119.988 120.200 -0.095 0.000 2.158 14 E HA -0.142 4.208 4.350 0.000 0.000 0.191 14 E C 1.040 177.723 176.600 0.139 0.000 0.982 14 E CA 0.961 57.381 56.400 0.033 0.000 0.823 14 E CB -0.001 29.751 29.700 0.086 0.000 0.766 14 E HN 0.556 nan 8.360 nan 0.000 0.468 15 W N 0.366 121.725 121.300 0.098 0.000 3.388 15 W HA 0.310 4.970 4.660 0.000 0.000 0.324 15 W C -0.540 176.013 176.519 0.056 0.000 1.250 15 W CA -0.355 57.054 57.345 0.108 0.000 1.809 15 W CB 0.091 29.664 29.460 0.190 0.000 1.083 15 W HN -0.087 nan 8.180 nan 0.000 0.685 16 R N 0.011 120.444 120.500 -0.111 0.000 3.532 16 R HA -0.180 4.160 4.340 0.000 0.000 0.284 16 R C 0.269 176.422 176.300 -0.244 0.000 1.140 16 R CA 1.040 57.068 56.100 -0.121 0.000 0.768 16 R CB -2.555 27.757 30.300 0.020 0.000 1.252 16 R HN 0.298 nan 8.270 nan 0.000 0.454 17 A N 1.022 123.439 122.820 -0.671 0.000 2.477 17 A HA 0.430 4.750 4.320 0.000 0.000 0.246 17 A C 1.184 178.587 177.584 -0.302 0.000 1.078 17 A CA -0.313 51.287 52.037 -0.728 0.000 0.770 17 A CB 0.351 18.557 19.000 -1.323 0.000 1.011 17 A HN 0.311 nan 8.150 nan 0.000 0.494 18 L N 1.371 122.515 121.223 -0.132 0.000 2.492 18 L HA 0.251 4.591 4.340 0.000 0.000 0.280 18 L C 1.213 178.035 176.870 -0.081 0.000 1.240 18 L CA -0.058 54.741 54.840 -0.068 0.000 0.831 18 L CB 0.113 42.169 42.059 -0.005 0.000 1.100 18 L HN 0.814 nan 8.230 nan 0.000 0.505 19 A N 1.999 124.785 122.820 -0.056 0.000 2.462 19 A HA 0.270 4.590 4.320 0.000 0.000 0.243 19 A C 0.323 177.894 177.584 -0.021 0.000 1.076 19 A CA -0.103 51.905 52.037 -0.050 0.000 0.773 19 A CB 0.482 19.461 19.000 -0.036 0.000 1.010 19 A HN 0.665 nan 8.150 nan 0.000 0.493 20 S N 0.401 116.090 115.700 -0.020 0.000 2.580 20 S HA 0.248 4.718 4.470 0.000 0.000 0.274 20 S C 0.512 175.118 174.600 0.009 0.000 1.329 20 S CA -0.330 57.873 58.200 0.005 0.000 1.036 20 S CB 0.273 63.475 63.200 0.003 0.000 0.919 20 S HN 0.639 nan 8.310 nan 0.000 0.515 21 E N 1.874 122.087 120.200 0.022 0.000 2.660 21 E HA 0.152 4.502 4.350 0.000 0.000 0.216 21 E C -0.295 176.316 176.600 0.018 0.000 0.986 21 E CA -0.147 56.264 56.400 0.019 0.000 1.037 21 E CB 0.223 29.937 29.700 0.023 0.000 1.041 21 E HN 0.524 nan 8.360 nan 0.000 0.480 22 c N 0.862 119.472 118.600 0.017 0.000 2.605 22 c HA 0.333 4.903 4.570 0.000 0.000 0.404 22 c C 1.682 175.775 174.090 0.005 0.000 1.284 22 c CA -0.277 56.056 56.329 0.008 0.000 2.199 22 c CB 0.529 43.041 42.510 0.003 0.000 2.647 22 c HN 0.414 nan 8.230 nan 0.000 0.604 23 R N -0.398 120.102 120.500 0.001 0.000 2.573 23 R HA 0.096 4.436 4.340 0.000 0.000 0.224 23 R C 0.082 176.385 176.300 0.005 0.000 0.904 23 R CA -0.159 55.943 56.100 0.004 0.000 0.995 23 R CB 0.217 30.518 30.300 0.003 0.000 1.430 23 R HN 0.737 nan 8.270 nan 0.000 0.631 24 E N 2.117 122.316 120.200 -0.001 0.000 2.417 24 E HA 0.020 4.370 4.350 0.000 0.000 0.261 24 E C -0.249 176.358 176.600 0.013 0.000 1.000 24 E CA 0.209 56.609 56.400 0.000 0.000 0.919 24 E CB 0.640 30.332 29.700 -0.013 0.000 0.955 24 E HN -0.109 nan 8.360 nan 0.000 0.455 25 R N 1.863 122.376 120.500 0.021 0.000 2.543 25 R HA 0.350 4.690 4.340 0.000 0.000 0.268 25 R C -0.368 175.960 176.300 0.047 0.000 1.067 25 R CA -0.894 55.227 56.100 0.036 0.000 1.142 25 R CB 0.356 30.677 30.300 0.035 0.000 1.110 25 R HN 0.311 nan 8.270 nan 0.000 0.549 26 L N 0.365 121.630 121.223 0.070 0.000 2.307 26 L HA 0.225 4.565 4.340 0.000 0.000 0.284 26 L C 0.232 177.152 176.870 0.084 0.000 1.023 26 L CA 0.017 54.911 54.840 0.090 0.000 0.810 26 L CB 1.670 43.807 42.059 0.131 0.000 1.231 26 L HN 0.593 nan 8.230 nan 0.000 0.423 27 T N 4.192 118.792 114.554 0.075 0.000 2.792 27 T HA 0.017 4.367 4.350 0.000 0.000 0.286 27 T C 1.537 176.279 174.700 0.070 0.000 0.970 27 T CA 0.522 62.660 62.100 0.063 0.000 1.187 27 T CB -0.042 68.858 68.868 0.055 0.000 0.915 27 T HN 0.753 nan 8.240 nan 0.000 0.529 28 R N 4.952 125.485 120.500 0.055 0.000 2.143 28 R HA -0.083 4.257 4.340 0.000 0.000 0.239 28 R C -1.246 175.078 176.300 0.041 0.000 1.126 28 R CA 1.328 57.458 56.100 0.049 0.000 0.927 28 R CB -0.978 29.337 30.300 0.024 0.000 0.860 28 R HN 0.515 nan 8.270 nan 0.000 0.433 29 P HA 0.131 nan 4.420 nan 0.000 0.274 29 P C -1.046 176.282 177.300 0.048 0.000 1.470 29 P CA 0.146 63.258 63.100 0.019 0.000 1.001 29 P CB 1.291 32.996 31.700 0.010 0.000 1.332 30 V N 5.171 125.127 119.914 0.071 0.000 2.644 30 V HA 0.294 4.415 4.120 0.000 0.000 0.295 30 V C 1.999 178.152 176.094 0.099 0.000 1.053 30 V CA -0.241 62.132 62.300 0.121 0.000 0.987 30 V CB 1.857 33.795 31.823 0.192 0.000 1.006 30 V HN 0.481 nan 8.190 nan 0.000 0.472 31 R N 1.881 122.431 120.500 0.083 0.000 2.195 31 R HA 0.160 4.500 4.340 0.000 0.000 0.197 31 R C -0.428 175.825 176.300 -0.078 0.000 0.990 31 R CA 0.332 56.383 56.100 -0.081 0.000 1.048 31 R CB 0.310 30.406 30.300 -0.340 0.000 0.997 31 R HN 0.649 nan 8.270 nan 0.000 0.502 32 Y N -0.584 119.885 120.300 0.282 0.000 2.549 32 Y HA 0.510 5.060 4.550 0.000 0.000 0.339 32 Y C -0.547 175.540 175.900 0.312 0.000 1.053 32 Y CA -1.013 57.283 58.100 0.326 0.000 1.105 32 Y CB 2.325 41.022 38.460 0.394 0.000 1.258 32 Y HN -0.356 nan 8.280 nan 0.000 0.478 33 V N 2.848 123.064 119.914 0.504 0.000 2.482 33 V HA 0.382 4.502 4.120 0.000 0.000 0.295 33 V C -0.979 175.313 176.094 0.330 0.000 1.026 33 V CA -0.873 61.655 62.300 0.380 0.000 0.856 33 V CB 1.655 33.695 31.823 0.361 0.000 1.001 33 V HN 0.525 nan 8.190 nan 0.000 0.424 34 V N 5.787 125.857 119.914 0.259 0.000 2.394 34 V HA 0.459 4.579 4.120 0.000 0.000 0.282 34 V C -0.046 176.133 176.094 0.141 0.000 1.031 34 V CA -0.536 61.868 62.300 0.173 0.000 0.881 34 V CB 1.905 33.824 31.823 0.160 0.000 0.982 34 V HN 0.594 nan 8.190 nan 0.000 0.451 35 V N 5.321 125.320 119.914 0.142 0.000 2.394 35 V HA 0.626 4.746 4.120 0.000 0.000 0.282 35 V C 0.307 176.457 176.094 0.093 0.000 1.031 35 V CA -0.062 62.321 62.300 0.138 0.000 0.881 35 V CB 1.801 33.687 31.823 0.105 0.000 0.982 35 V HN 1.061 nan 8.190 nan 0.000 0.451 36 S N 3.548 119.308 115.700 0.099 0.000 2.745 36 S HA 0.803 5.274 4.470 0.000 0.000 0.306 36 S C -0.880 173.849 174.600 0.216 0.000 1.137 36 S CA -0.789 57.488 58.200 0.127 0.000 0.900 36 S CB 2.149 65.388 63.200 0.065 0.000 1.176 36 S HN 0.931 nan 8.310 nan 0.000 0.520 37 H N -1.541 117.628 119.070 0.164 0.000 2.679 37 H HA 0.588 5.144 4.556 0.000 0.000 0.367 37 H C 0.919 176.328 175.328 0.135 0.000 1.162 37 H CA -0.323 55.843 56.048 0.196 0.000 1.181 37 H CB 0.426 30.375 29.762 0.312 0.000 1.693 37 H HN 0.710 nan 8.280 nan 0.000 0.538 38 T N -1.489 113.119 114.554 0.091 0.000 2.867 38 T HA 0.094 4.444 4.350 0.000 0.000 0.268 38 T C 1.489 176.135 174.700 -0.091 0.000 1.057 38 T CA 1.365 63.492 62.100 0.045 0.000 1.136 38 T CB -0.691 68.177 68.868 0.000 0.000 0.874 38 T HN 1.474 nan 8.240 nan 0.000 0.466 39 A N 0.471 123.012 122.820 -0.465 0.000 2.899 39 A HA 0.036 4.356 4.320 0.000 0.000 0.257 39 A C 0.946 178.388 177.584 -0.238 0.000 1.335 39 A CA 1.123 52.873 52.037 -0.480 0.000 0.924 39 A CB -2.231 16.601 19.000 -0.280 0.000 1.105 39 A HN 1.217 nan 8.150 nan 0.000 0.765 40 G N -0.949 107.738 108.800 -0.189 0.000 2.606 40 G HA2 0.582 4.542 3.960 0.000 0.000 0.262 40 G HA3 0.582 4.542 3.960 0.000 0.000 0.262 40 G C 0.254 175.061 174.900 -0.154 0.000 1.394 40 G CA 0.327 45.337 45.100 -0.150 0.000 1.044 40 G HN 0.904 nan 8.290 nan 0.000 0.553 41 S N -0.184 115.426 115.700 -0.151 0.000 2.572 41 S HA 0.308 4.778 4.470 0.000 0.000 0.279 41 S C 0.206 174.715 174.600 -0.151 0.000 1.341 41 S CA -0.230 57.860 58.200 -0.184 0.000 1.043 41 S CB 0.438 63.520 63.200 -0.195 0.000 0.887 41 S HN 0.786 nan 8.310 nan 0.000 0.516 42 H N -1.225 117.773 119.070 -0.121 0.000 2.497 42 H HA 0.764 5.320 4.556 0.000 0.000 0.331 42 H C -0.428 174.867 175.328 -0.054 0.000 1.457 42 H CA -1.131 54.863 56.048 -0.091 0.000 1.459 42 H CB 0.419 30.119 29.762 -0.103 0.000 1.728 42 H HN 0.533 nan 8.280 nan 0.000 0.691 43 c N 1.929 120.647 118.600 0.196 0.000 2.832 43 c HA 0.272 4.842 4.570 0.000 0.000 0.383 43 c C -0.935 173.227 174.090 0.120 0.000 1.046 43 c CA -0.108 56.265 56.329 0.073 0.000 1.242 43 c CB 0.422 42.924 42.510 -0.013 0.000 1.693 43 c HN 1.064 nan 8.230 nan 0.000 0.497 44 D N 2.653 123.111 120.400 0.097 0.000 2.594 44 D HA 0.187 4.827 4.640 0.000 0.000 0.256 44 D C 0.139 176.483 176.300 0.072 0.000 1.393 44 D CA 0.220 54.278 54.000 0.097 0.000 0.797 44 D CB 0.254 41.121 40.800 0.113 0.000 1.110 44 D HN 0.682 nan 8.370 nan 0.000 0.495 45 T N -4.036 110.555 114.554 0.061 0.000 2.883 45 T HA 0.547 4.898 4.350 0.000 0.000 0.296 45 T C -2.478 172.270 174.700 0.079 0.000 1.117 45 T CA -1.665 60.471 62.100 0.060 0.000 1.006 45 T CB 2.510 71.405 68.868 0.045 0.000 1.191 45 T HN -0.415 nan 8.240 nan 0.000 0.508 46 P HA 0.143 nan 4.420 nan 0.000 0.220 46 P C 1.617 178.992 177.300 0.125 0.000 1.152 46 P CA 1.081 64.267 63.100 0.143 0.000 0.812 46 P CB -0.177 31.593 31.700 0.116 0.000 0.792 47 A N 0.395 123.262 122.820 0.079 0.000 1.877 47 A HA -0.212 4.109 4.320 0.000 0.000 0.216 47 A C 2.398 180.001 177.584 0.032 0.000 1.186 47 A CA 2.563 54.636 52.037 0.059 0.000 0.620 47 A CB -1.648 17.377 19.000 0.042 0.000 0.822 47 A HN 0.329 nan 8.150 nan 0.000 0.443 48 S N -1.491 114.219 115.700 0.017 0.000 2.436 48 S HA -0.124 4.347 4.470 0.000 0.000 0.228 48 S C 1.853 176.413 174.600 -0.066 0.000 1.014 48 S CA 1.248 59.436 58.200 -0.019 0.000 0.950 48 S CB -1.018 62.170 63.200 -0.020 0.000 0.784 48 S HN 0.545 nan 8.310 nan 0.000 0.504 49 c N 1.706 120.264 118.600 -0.069 0.000 2.467 49 c HA 0.403 4.974 4.570 0.000 0.000 0.279 49 c C 3.251 177.060 174.090 -0.469 0.000 1.347 49 c CA 0.254 56.438 56.329 -0.241 0.000 1.748 49 c CB -1.519 40.895 42.510 -0.161 0.000 1.977 49 c HN 0.767 nan 8.230 nan 0.000 0.501 50 A N 0.260 122.969 122.820 -0.184 0.000 1.877 50 A HA -0.258 4.062 4.320 0.000 0.000 0.216 50 A C 2.071 179.627 177.584 -0.047 0.000 1.186 50 A CA 2.142 54.151 52.037 -0.046 0.000 0.620 50 A CB -0.736 18.385 19.000 0.202 0.000 0.822 50 A HN 0.545 nan 8.150 nan 0.000 0.443 51 Q N -0.882 118.899 119.800 -0.032 0.000 2.061 51 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 51 Q C 2.250 178.197 176.000 -0.088 0.000 0.984 51 Q CA 2.073 57.860 55.803 -0.026 0.000 0.846 51 Q CB -0.318 28.408 28.738 -0.021 0.000 0.902 51 Q HN 0.580 nan 8.270 nan 0.000 0.421 52 Q N -0.702 118.999 119.800 -0.165 0.000 2.170 52 Q HA -0.083 4.257 4.340 0.000 0.000 0.203 52 Q C 1.908 177.743 176.000 -0.275 0.000 0.976 52 Q CA 1.537 57.218 55.803 -0.203 0.000 0.858 52 Q CB -0.536 28.069 28.738 -0.221 0.000 0.907 52 Q HN 0.495 nan 8.270 nan 0.000 0.433 53 A N 0.499 123.052 122.820 -0.445 0.000 1.898 53 A HA -0.220 4.100 4.320 0.000 0.000 0.216 53 A C 2.069 179.482 177.584 -0.285 0.000 1.181 53 A CA 1.482 53.122 52.037 -0.660 0.000 0.620 53 A CB -0.467 17.717 19.000 -1.360 0.000 0.819 53 A HN 0.417 nan 8.150 nan 0.000 0.442 54 Q N -0.245 119.566 119.800 0.019 0.000 2.096 54 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 54 Q C 1.810 177.862 176.000 0.085 0.000 0.982 54 Q CA 1.525 57.449 55.803 0.201 0.000 0.850 54 Q CB -0.238 28.608 28.738 0.180 0.000 0.901 54 Q HN 0.637 nan 8.270 nan 0.000 0.422 55 N N -0.142 118.558 118.700 0.000 0.000 2.166 55 N HA -0.119 4.621 4.740 0.000 0.000 0.186 55 N C 1.817 177.324 175.510 -0.005 0.000 1.019 55 N CA 1.044 54.089 53.050 -0.008 0.000 0.856 55 N CB -0.320 38.139 38.487 -0.048 0.000 0.993 55 N HN 0.055 nan 8.380 nan 0.000 0.426 56 V N 1.409 121.283 119.914 -0.067 0.000 2.283 56 V HA -0.184 3.936 4.120 0.000 0.000 0.243 56 V C 2.556 178.558 176.094 -0.153 0.000 1.039 56 V CA 1.482 63.715 62.300 -0.111 0.000 1.016 56 V CB -0.683 31.049 31.823 -0.153 0.000 0.650 56 V HN 0.336 nan 8.190 nan 0.000 0.449 57 Q N -0.050 119.716 119.800 -0.057 0.000 2.112 57 Q HA -0.276 4.064 4.340 0.000 0.000 0.206 57 Q C 2.468 178.528 176.000 0.101 0.000 0.987 57 Q CA 2.317 58.163 55.803 0.070 0.000 0.858 57 Q CB -0.274 28.634 28.738 0.283 0.000 0.905 57 Q HN 0.612 nan 8.270 nan 0.000 0.420 58 S N -0.638 115.123 115.700 0.102 0.000 2.359 58 S HA -0.238 4.232 4.470 0.000 0.000 0.223 58 S C 1.806 176.461 174.600 0.093 0.000 1.039 58 S CA 1.483 59.739 58.200 0.093 0.000 1.042 58 S CB -0.651 62.602 63.200 0.087 0.000 0.915 58 S HN 0.656 nan 8.310 nan 0.000 0.439 59 Y N 1.736 122.035 120.300 -0.002 0.000 2.128 59 Y HA -0.162 4.388 4.550 0.000 0.000 0.284 59 Y C 2.275 178.188 175.900 0.022 0.000 1.154 59 Y CA 2.297 60.400 58.100 0.006 0.000 1.149 59 Y CB -0.975 37.498 38.460 0.021 0.000 0.976 59 Y HN 0.550 nan 8.280 nan 0.000 0.505 60 H N -2.007 116.939 119.070 -0.206 0.000 2.421 60 H HA -0.119 4.437 4.556 0.000 0.000 0.298 60 H C 2.069 177.213 175.328 -0.307 0.000 1.087 60 H CA 1.272 57.098 56.048 -0.371 0.000 1.330 60 H CB 0.199 29.967 29.762 0.009 0.000 1.388 60 H HN 0.270 nan 8.280 nan 0.000 0.526 61 V N 0.507 120.424 119.914 0.005 0.000 2.391 61 V HA -0.104 4.017 4.120 0.000 0.000 0.237 61 V C 2.366 178.421 176.094 -0.066 0.000 1.046 61 V CA 0.797 63.102 62.300 0.009 0.000 1.053 61 V CB -0.183 31.679 31.823 0.065 0.000 0.704 61 V HN 0.271 nan 8.190 nan 0.000 0.475 62 R N 1.012 121.478 120.500 -0.056 0.000 2.083 62 R HA -0.133 4.207 4.340 0.000 0.000 0.237 62 R C 1.991 178.215 176.300 -0.127 0.000 1.137 62 R CA 1.782 57.845 56.100 -0.062 0.000 0.951 62 R CB -0.792 29.495 30.300 -0.023 0.000 0.851 62 R HN 0.538 nan 8.270 nan 0.000 0.434 63 N N 0.372 118.930 118.700 -0.235 0.000 2.319 63 N HA 0.026 4.766 4.740 0.000 0.000 0.189 63 N C 2.012 177.264 175.510 -0.430 0.000 1.042 63 N CA 0.732 53.586 53.050 -0.326 0.000 0.879 63 N CB -0.332 37.907 38.487 -0.413 0.000 1.052 63 N HN 0.105 nan 8.380 nan 0.000 0.446 64 L N 0.246 121.057 121.223 -0.687 0.000 2.465 64 L HA 0.126 4.466 4.340 0.000 0.000 0.224 64 L C 1.212 177.754 176.870 -0.547 0.000 1.145 64 L CA 0.630 55.008 54.840 -0.769 0.000 0.834 64 L CB -0.519 40.696 42.059 -1.407 0.000 0.944 64 L HN 0.341 nan 8.230 nan 0.000 0.451 65 G N -1.788 106.807 108.800 -0.342 0.000 2.159 65 G HA2 -0.234 3.726 3.960 0.000 0.000 0.256 65 G HA3 -0.234 3.726 3.960 0.000 0.000 0.256 65 G C -0.013 174.927 174.900 0.066 0.000 0.977 65 G CA -0.374 44.659 45.100 -0.111 0.000 0.652 65 G HN 0.134 nan 8.290 nan 0.000 0.531 66 W N -0.024 121.233 121.300 -0.072 0.000 2.079 66 W HA 0.437 5.097 4.660 0.000 0.000 0.354 66 W C 2.061 178.569 176.519 -0.018 0.000 1.302 66 W CA -0.712 56.602 57.345 -0.051 0.000 1.281 66 W CB -0.507 28.910 29.460 -0.071 0.000 1.165 66 W HN 0.564 nan 8.180 nan 0.000 0.603 67 c N -1.313 117.424 118.600 0.229 0.000 2.437 67 c HA 0.039 4.609 4.570 0.000 0.000 0.283 67 c C 0.341 174.505 174.090 0.124 0.000 1.424 67 c CA 0.765 57.167 56.329 0.122 0.000 1.782 67 c CB -1.417 41.129 42.510 0.060 0.000 1.833 67 c HN 0.611 nan 8.230 nan 0.000 0.532 68 D N -2.294 118.219 120.400 0.188 0.000 2.913 68 D HA 0.168 4.808 4.640 0.000 0.000 0.293 68 D C -0.957 175.515 176.300 0.287 0.000 1.238 68 D CA -0.250 53.860 54.000 0.183 0.000 0.738 68 D CB 1.028 41.896 40.800 0.114 0.000 1.254 68 D HN 0.164 nan 8.370 nan 0.000 0.429 69 V N 1.745 121.825 119.914 0.278 0.000 2.752 69 V HA 0.341 4.461 4.120 0.000 0.000 0.306 69 V C 1.613 177.909 176.094 0.336 0.000 1.099 69 V CA 1.711 64.204 62.300 0.322 0.000 1.240 69 V CB 0.787 32.739 31.823 0.216 0.000 0.887 69 V HN 0.719 nan 8.190 nan 0.000 0.499 70 G N 5.603 114.723 108.800 0.534 0.000 2.422 70 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 70 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 70 G C 0.311 175.160 174.900 -0.084 0.000 1.146 70 G CA 0.722 45.862 45.100 0.067 0.000 0.769 70 G HN 0.756 nan 8.290 nan 0.000 0.547 71 Y N -0.052 120.360 120.300 0.187 0.000 2.316 71 Y HA 0.316 4.866 4.550 0.000 0.000 0.324 71 Y C 1.527 177.371 175.900 -0.093 0.000 1.267 71 Y CA -0.955 57.156 58.100 0.018 0.000 1.311 71 Y CB 0.617 39.077 38.460 -0.000 0.000 1.267 71 Y HN -0.140 nan 8.280 nan 0.000 0.516 72 N N 0.555 119.234 118.700 -0.035 0.000 2.270 72 N HA -0.027 4.713 4.740 0.000 0.000 0.181 72 N C -0.848 174.213 175.510 -0.749 0.000 1.016 72 N CA 1.236 54.081 53.050 -0.342 0.000 0.870 72 N CB 0.123 38.463 38.487 -0.245 0.000 0.979 72 N HN 0.399 nan 8.380 nan 0.000 0.431 73 F N -0.257 119.637 119.950 -0.092 0.000 2.628 73 F HA 0.429 4.956 4.527 0.000 0.000 0.309 73 F C -0.849 174.876 175.800 -0.126 0.000 1.108 73 F CA -0.830 57.087 58.000 -0.139 0.000 0.971 73 F CB 1.353 40.194 39.000 -0.265 0.000 1.279 73 F HN -0.326 nan 8.300 nan 0.000 0.441 74 L N 3.573 124.834 121.223 0.063 0.000 2.342 74 L HA 0.699 5.039 4.340 0.000 0.000 0.271 74 L C -0.766 176.069 176.870 -0.058 0.000 1.008 74 L CA -0.376 54.413 54.840 -0.085 0.000 0.818 74 L CB 2.007 43.962 42.059 -0.172 0.000 1.296 74 L HN 0.409 nan 8.230 nan 0.000 0.427 75 I N 0.782 121.232 120.570 -0.201 0.000 2.509 75 I HA 0.675 4.845 4.170 0.000 0.000 0.293 75 I C 0.231 176.275 176.117 -0.122 0.000 1.020 75 I CA -0.561 60.598 61.300 -0.234 0.000 1.088 75 I CB 2.104 39.688 38.000 -0.693 0.000 1.267 75 I HN 0.653 nan 8.210 nan 0.000 0.430 76 G N 2.745 111.559 108.800 0.024 0.000 2.432 76 G HA2 0.377 4.337 3.960 0.000 0.000 0.331 76 G HA3 0.377 4.337 3.960 0.000 0.000 0.331 76 G C 0.103 175.055 174.900 0.086 0.000 1.170 76 G CA -0.335 44.808 45.100 0.072 0.000 0.943 76 G HN 0.742 nan 8.290 nan 0.000 0.483 77 E N 0.202 120.478 120.200 0.126 0.000 2.511 77 E HA -0.093 4.257 4.350 0.000 0.000 0.196 77 E C 1.164 177.825 176.600 0.101 0.000 1.066 77 E CA 0.587 57.067 56.400 0.134 0.000 0.871 77 E CB 0.314 30.115 29.700 0.170 0.000 0.863 77 E HN 0.671 nan 8.360 nan 0.000 0.520 78 D N 0.262 120.722 120.400 0.099 0.000 2.371 78 D HA -0.069 4.571 4.640 0.000 0.000 0.221 78 D C 1.237 177.576 176.300 0.065 0.000 0.986 78 D CA 0.831 54.883 54.000 0.087 0.000 0.899 78 D CB -0.316 40.549 40.800 0.109 0.000 0.902 78 D HN 0.144 nan 8.370 nan 0.000 0.530 79 G N 0.052 108.887 108.800 0.059 0.000 2.225 79 G HA2 -0.227 3.733 3.960 0.000 0.000 0.264 79 G HA3 -0.227 3.733 3.960 0.000 0.000 0.264 79 G C -0.202 174.692 174.900 -0.009 0.000 1.060 79 G CA 0.373 45.488 45.100 0.025 0.000 0.833 79 G HN 0.428 nan 8.290 nan 0.000 0.498 80 L N -0.902 120.317 121.223 -0.008 0.000 2.354 80 L HA 0.709 5.049 4.340 0.000 0.000 0.264 80 L C 0.303 177.083 176.870 -0.149 0.000 1.008 80 L CA -1.434 53.340 54.840 -0.110 0.000 0.819 80 L CB 2.308 44.254 42.059 -0.187 0.000 1.339 80 L HN -0.065 nan 8.230 nan 0.000 0.420 81 V N 1.303 121.074 119.914 -0.239 0.000 2.427 81 V HA 0.328 4.449 4.120 0.000 0.000 0.286 81 V C -1.048 174.871 176.094 -0.291 0.000 1.034 81 V CA -0.461 61.733 62.300 -0.177 0.000 0.893 81 V CB 1.356 33.080 31.823 -0.166 0.000 0.982 81 V HN 0.395 nan 8.190 nan 0.000 0.452 82 Y N 2.142 122.419 120.300 -0.039 0.000 2.328 82 Y HA 0.346 4.896 4.550 0.000 0.000 0.337 82 Y C 0.574 176.541 175.900 0.112 0.000 0.966 82 Y CA -0.531 57.539 58.100 -0.050 0.000 1.136 82 Y CB 1.286 39.500 38.460 -0.410 0.000 1.170 82 Y HN 0.665 nan 8.280 nan 0.000 0.470 83 E N 2.582 123.015 120.200 0.389 0.000 2.351 83 E HA 0.225 4.575 4.350 0.000 0.000 0.266 83 E C 0.270 177.035 176.600 0.274 0.000 1.031 83 E CA 0.155 56.717 56.400 0.269 0.000 0.911 83 E CB 0.564 30.419 29.700 0.258 0.000 0.986 83 E HN 0.944 nan 8.360 nan 0.000 0.446 84 G N 4.255 113.003 108.800 -0.087 0.000 3.387 84 G HA2 -0.000 3.960 3.960 0.000 0.000 0.195 84 G HA3 -0.000 3.960 3.960 0.000 0.000 0.195 84 G C 0.784 175.634 174.900 -0.084 0.000 1.853 84 G CA -0.313 44.803 45.100 0.026 0.000 0.879 84 G HN 0.566 nan 8.290 nan 0.000 0.651 85 R N 0.299 120.701 120.500 -0.164 0.000 2.235 85 R HA 0.225 4.565 4.340 0.000 0.000 0.213 85 R C 1.353 177.496 176.300 -0.261 0.000 1.059 85 R CA 0.679 56.692 56.100 -0.145 0.000 0.997 85 R CB -0.333 29.921 30.300 -0.077 0.000 0.884 85 R HN 0.765 nan 8.270 nan 0.000 0.462 86 G N -0.151 108.275 108.800 -0.624 0.000 2.660 86 G HA2 -0.278 3.682 3.960 0.000 0.000 0.215 86 G HA3 -0.278 3.682 3.960 0.000 0.000 0.215 86 G C -0.079 174.572 174.900 -0.414 0.000 1.345 86 G CA -0.172 44.487 45.100 -0.735 0.000 0.877 86 G HN 0.385 nan 8.290 nan 0.000 0.549 87 W N 0.084 121.434 121.300 0.084 0.000 2.584 87 W HA 0.151 4.811 4.660 -0.000 0.000 0.264 87 W C 2.345 178.921 176.519 0.095 0.000 1.264 87 W CA 0.638 58.096 57.345 0.187 0.000 1.306 87 W CB 0.099 29.680 29.460 0.202 0.000 1.110 87 W HN 0.433 nan 8.180 nan 0.000 0.606 88 N N -0.283 118.568 118.700 0.251 0.000 2.348 88 N HA 0.115 4.855 4.740 0.000 0.000 0.183 88 N C -0.227 175.342 175.510 0.099 0.000 1.094 88 N CA 0.422 53.574 53.050 0.170 0.000 0.885 88 N CB 0.452 39.024 38.487 0.143 0.000 1.065 88 N HN 0.003 nan 8.380 nan 0.000 0.472 89 I N 1.712 122.317 120.570 0.057 0.000 2.331 89 I HA 0.095 4.265 4.170 0.000 0.000 0.292 89 I C 0.762 176.902 176.117 0.038 0.000 0.998 89 I CA -0.549 60.770 61.300 0.033 0.000 1.267 89 I CB 1.264 39.268 38.000 0.006 0.000 1.386 89 I HN -0.188 nan 8.210 nan 0.000 0.476 90 K N 4.476 124.901 120.400 0.041 0.000 2.504 90 K HA 0.125 4.445 4.320 0.000 0.000 0.278 90 K C 0.336 176.952 176.600 0.028 0.000 1.025 90 K CA 0.165 56.479 56.287 0.046 0.000 1.093 90 K CB 0.244 32.753 32.500 0.015 0.000 0.873 90 K HN 0.878 nan 8.250 nan 0.000 0.483 91 G N 1.787 110.644 108.800 0.095 0.000 2.522 91 G HA2 0.553 4.513 3.960 0.000 0.000 0.304 91 G HA3 0.553 4.513 3.960 0.000 0.000 0.304 91 G C -1.153 173.745 174.900 -0.003 0.000 1.210 91 G CA -0.597 44.576 45.100 0.122 0.000 0.960 91 G HN 0.709 nan 8.290 nan 0.000 0.497 92 A N 0.053 122.796 122.820 -0.127 0.000 2.536 92 A HA 0.641 4.961 4.320 0.000 0.000 0.329 92 A C 0.011 177.400 177.584 -0.326 0.000 1.321 92 A CA -0.398 51.387 52.037 -0.419 0.000 0.804 92 A CB 0.035 18.499 19.000 -0.892 0.000 1.126 92 A HN 1.098 nan 8.150 nan 0.000 0.480 93 H N -1.480 117.480 119.070 -0.184 0.000 3.950 93 H HA 0.517 5.073 4.556 0.000 0.000 0.262 93 H C 0.547 175.868 175.328 -0.012 0.000 1.115 93 H CA 0.686 56.676 56.048 -0.096 0.000 1.171 93 H CB 0.556 30.324 29.762 0.009 0.000 1.477 93 H HN 0.568 nan 8.280 nan 0.000 0.729 94 A N 0.864 123.508 122.820 -0.293 0.000 2.630 94 A HA 0.703 5.023 4.320 0.000 0.000 0.287 94 A C 1.045 178.671 177.584 0.070 0.000 1.040 94 A CA 0.222 52.252 52.037 -0.012 0.000 0.971 94 A CB -0.183 18.808 19.000 -0.015 0.000 1.241 94 A HN 1.100 nan 8.150 nan 0.000 0.558 95 G N 0.339 109.137 108.800 -0.004 0.000 2.746 95 G HA2 -0.083 3.877 3.960 0.000 0.000 0.685 95 G HA3 -0.083 3.877 3.960 0.000 0.000 0.685 95 G C -1.583 173.321 174.900 0.006 0.000 1.350 95 G CA -0.204 44.916 45.100 0.034 0.000 0.837 95 G HN 0.114 nan 8.290 nan 0.000 0.564 96 P HA -0.083 nan 4.420 nan 0.000 0.221 96 P C 1.783 179.048 177.300 -0.058 0.000 1.150 96 P CA 2.362 65.437 63.100 -0.042 0.000 0.800 96 P CB 0.000 31.679 31.700 -0.036 0.000 0.787 97 T N -3.606 110.917 114.554 -0.051 0.000 2.985 97 T HA -0.066 4.285 4.350 0.000 0.000 0.266 97 T C 1.227 175.699 174.700 -0.380 0.000 1.076 97 T CA 0.785 62.750 62.100 -0.225 0.000 1.135 97 T CB -0.604 68.094 68.868 -0.283 0.000 0.890 97 T HN 0.076 nan 8.240 nan 0.000 0.480 98 W N 0.545 121.791 121.300 -0.091 0.000 2.915 98 W HA 0.460 5.120 4.660 0.000 0.000 0.276 98 W C 2.127 178.575 176.519 -0.117 0.000 1.215 98 W CA -0.640 56.645 57.345 -0.101 0.000 1.514 98 W CB 0.103 29.504 29.460 -0.098 0.000 1.017 98 W HN 0.096 nan 8.180 nan 0.000 0.598 99 N N 1.218 119.910 118.700 -0.012 0.000 2.149 99 N HA -0.128 4.612 4.740 0.000 0.000 0.188 99 N C -1.081 174.440 175.510 0.019 0.000 1.019 99 N CA 1.448 54.423 53.050 -0.125 0.000 0.857 99 N CB -1.750 36.615 38.487 -0.204 0.000 0.997 99 N HN 0.143 nan 8.380 nan 0.000 0.426 100 P HA 0.106 nan 4.420 nan 0.000 0.255 100 P C 1.035 178.395 177.300 0.100 0.000 1.248 100 P CA 0.602 63.729 63.100 0.045 0.000 0.807 100 P CB -0.098 31.604 31.700 0.003 0.000 1.150 101 I N -3.992 116.665 120.570 0.146 0.000 4.081 101 I HA 0.329 4.499 4.170 0.000 0.000 0.333 101 I C 0.136 176.496 176.117 0.404 0.000 1.413 101 I CA -0.413 61.026 61.300 0.232 0.000 1.110 101 I CB 0.277 38.384 38.000 0.178 0.000 1.082 101 I HN -0.182 nan 8.210 nan 0.000 0.402 102 S N 0.573 116.510 115.700 0.395 0.000 2.697 102 S HA 0.707 5.177 4.470 0.000 0.000 0.289 102 S C -0.867 173.985 174.600 0.420 0.000 1.149 102 S CA -0.750 57.737 58.200 0.478 0.000 0.850 102 S CB 2.500 66.031 63.200 0.551 0.000 1.151 102 S HN 0.062 nan 8.310 nan 0.000 0.491 103 I N 1.295 122.090 120.570 0.375 0.000 2.404 103 I HA 0.538 4.708 4.170 0.000 0.000 0.293 103 I C 0.656 176.820 176.117 0.079 0.000 0.992 103 I CA -0.411 61.048 61.300 0.264 0.000 1.149 103 I CB 1.073 39.256 38.000 0.305 0.000 1.315 103 I HN 1.010 nan 8.210 nan 0.000 0.446 104 G N 7.388 116.004 108.800 -0.307 0.000 2.347 104 G HA2 0.660 4.620 3.960 0.000 0.000 0.314 104 G HA3 0.660 4.620 3.960 0.000 0.000 0.314 104 G C -0.425 174.389 174.900 -0.143 0.000 1.126 104 G CA -0.395 44.315 45.100 -0.650 0.000 0.929 104 G HN 0.596 nan 8.290 nan 0.000 0.441 105 I N -0.108 120.454 120.570 -0.012 0.000 2.493 105 I HA 0.821 4.991 4.170 0.000 0.000 0.298 105 I C -0.489 175.610 176.117 -0.031 0.000 0.998 105 I CA -0.878 60.435 61.300 0.022 0.000 1.137 105 I CB 2.563 40.607 38.000 0.074 0.000 1.310 105 I HN 0.324 nan 8.210 nan 0.000 0.445 106 S N 5.027 120.609 115.700 -0.196 0.000 2.557 106 S HA 0.622 5.092 4.470 0.000 0.000 0.291 106 S C -0.984 173.533 174.600 -0.137 0.000 1.116 106 S CA -0.503 57.527 58.200 -0.284 0.000 0.992 106 S CB 0.804 63.320 63.200 -1.140 0.000 1.028 106 S HN 0.494 nan 8.310 nan 0.000 0.484 107 F N 3.938 123.852 119.950 -0.060 0.000 2.420 107 F HA 0.382 4.909 4.527 0.000 0.000 0.352 107 F C 0.896 176.792 175.800 0.160 0.000 1.108 107 F CA -0.552 57.480 58.000 0.054 0.000 1.162 107 F CB 0.934 39.930 39.000 -0.008 0.000 1.118 107 F HN 0.331 nan 8.300 nan 0.000 0.510 108 M N 3.925 123.644 119.600 0.199 0.000 2.292 108 M HA 0.400 4.880 4.480 0.000 0.000 0.342 108 M C 0.479 176.880 176.300 0.168 0.000 1.538 108 M CA 0.419 55.776 55.300 0.095 0.000 1.163 108 M CB -0.141 32.432 32.600 -0.045 0.000 1.823 108 M HN 0.877 nan 8.290 nan 0.000 0.462 109 G N 2.503 111.305 108.800 0.003 0.000 2.347 109 G HA2 -0.116 3.844 3.960 0.000 0.000 0.341 109 G HA3 -0.116 3.844 3.960 0.000 0.000 0.341 109 G C -1.835 172.767 174.900 -0.496 0.000 1.287 109 G CA -1.017 43.942 45.100 -0.234 0.000 0.984 109 G HN 0.591 nan 8.290 nan 0.000 0.526 110 N N -0.177 118.147 118.700 -0.626 0.000 2.511 110 N HA 0.534 5.274 4.740 0.000 0.000 0.249 110 N C -0.699 174.519 175.510 -0.487 0.000 0.971 110 N CA -0.642 52.110 53.050 -0.496 0.000 0.938 110 N CB 0.675 38.992 38.487 -0.283 0.000 1.131 110 N HN 0.453 nan 8.380 nan 0.000 0.505 111 Y N 2.696 123.167 120.300 0.285 0.000 2.746 111 Y HA 0.193 4.743 4.550 0.000 0.000 0.312 111 Y C 1.425 177.379 175.900 0.090 0.000 1.117 111 Y CA -0.424 57.759 58.100 0.138 0.000 1.324 111 Y CB 0.225 38.728 38.460 0.071 0.000 1.173 111 Y HN 0.488 nan 8.280 nan 0.000 0.529 112 M N 1.382 121.077 119.600 0.158 0.000 2.064 112 M HA -0.152 4.328 4.480 0.000 0.000 0.260 112 M C 0.445 176.779 176.300 0.057 0.000 1.073 112 M CA 2.037 57.394 55.300 0.095 0.000 1.124 112 M CB -0.326 32.321 32.600 0.078 0.000 1.326 112 M HN 0.403 nan 8.290 nan 0.000 0.410 113 N N -0.813 117.910 118.700 0.037 0.000 2.553 113 N HA 0.344 5.084 4.740 0.000 0.000 0.298 113 N C -0.823 174.700 175.510 0.022 0.000 1.596 113 N CA -0.295 52.770 53.050 0.025 0.000 0.910 113 N CB 0.505 38.999 38.487 0.011 0.000 1.336 113 N HN 0.079 nan 8.380 nan 0.000 0.497 114 R N -0.041 120.490 120.500 0.052 0.000 2.725 114 R HA 0.562 4.902 4.340 0.000 0.000 0.277 114 R C -1.566 174.847 176.300 0.188 0.000 0.987 114 R CA -0.913 55.226 56.100 0.065 0.000 0.901 114 R CB 2.788 33.074 30.300 -0.024 0.000 1.207 114 R HN 0.054 nan 8.270 nan 0.000 0.463 115 V N 4.390 124.386 119.914 0.136 0.000 2.547 115 V HA 0.482 4.602 4.120 0.000 0.000 0.299 115 V C -2.059 174.099 176.094 0.106 0.000 1.040 115 V CA -2.298 60.060 62.300 0.096 0.000 0.913 115 V CB 2.171 34.003 31.823 0.014 0.000 0.992 115 V HN 0.678 nan 8.190 nan 0.000 0.449 116 P HA 0.314 nan 4.420 nan 0.000 0.275 116 P C -2.787 174.534 177.300 0.036 0.000 1.228 116 P CA -1.438 61.648 63.100 -0.024 0.000 0.786 116 P CB 0.177 31.727 31.700 -0.251 0.000 0.927 117 P HA 0.103 nan 4.420 nan 0.000 0.269 117 P C -1.965 175.376 177.300 0.068 0.000 1.215 117 P CA -1.308 61.829 63.100 0.062 0.000 0.780 117 P CB -0.628 31.111 31.700 0.066 0.000 0.898 118 P HA -0.174 nan 4.420 nan 0.000 0.217 118 P C 1.521 178.858 177.300 0.062 0.000 1.148 118 P CA 1.725 64.860 63.100 0.060 0.000 0.828 118 P CB -0.207 31.518 31.700 0.041 0.000 0.783 119 R N -0.313 120.218 120.500 0.052 0.000 2.152 119 R HA 0.010 4.351 4.340 0.000 0.000 0.232 119 R C 2.037 178.366 176.300 0.049 0.000 1.117 119 R CA 1.571 57.696 56.100 0.041 0.000 0.981 119 R CB -1.336 28.984 30.300 0.034 0.000 0.870 119 R HN 0.054 nan 8.270 nan 0.000 0.451 120 A N 1.779 124.649 122.820 0.082 0.000 1.929 120 A HA 0.061 4.381 4.320 0.000 0.000 0.216 120 A C 2.248 179.943 177.584 0.184 0.000 1.176 120 A CA 0.777 52.874 52.037 0.099 0.000 0.628 120 A CB -0.326 18.763 19.000 0.148 0.000 0.816 120 A HN 0.278 nan 8.150 nan 0.000 0.444 121 L N -1.163 120.199 121.223 0.232 0.000 2.141 121 L HA -0.111 4.229 4.340 0.000 0.000 0.209 121 L C 2.708 179.664 176.870 0.143 0.000 1.094 121 L CA 1.514 56.539 54.840 0.308 0.000 0.763 121 L CB -0.418 41.807 42.059 0.276 0.000 0.908 121 L HN 0.406 nan 8.230 nan 0.000 0.437 122 R N 0.461 121.000 120.500 0.064 0.000 2.073 122 R HA -0.148 4.192 4.340 0.000 0.000 0.234 122 R C 2.402 178.684 176.300 -0.031 0.000 1.134 122 R CA 1.427 57.524 56.100 -0.005 0.000 0.952 122 R CB -0.274 30.025 30.300 -0.001 0.000 0.850 122 R HN 0.318 nan 8.270 nan 0.000 0.433 123 A N 0.458 123.264 122.820 -0.023 0.000 1.940 123 A HA -0.134 4.186 4.320 0.000 0.000 0.219 123 A C 2.303 179.833 177.584 -0.090 0.000 1.176 123 A CA 1.782 53.780 52.037 -0.064 0.000 0.631 123 A CB -0.791 18.163 19.000 -0.077 0.000 0.814 123 A HN 0.545 nan 8.150 nan 0.000 0.446 124 A N -0.834 121.954 122.820 -0.052 0.000 1.873 124 A HA -0.169 4.151 4.320 0.000 0.000 0.215 124 A C 2.117 179.655 177.584 -0.076 0.000 1.186 124 A CA 1.572 53.595 52.037 -0.024 0.000 0.616 124 A CB -0.598 18.541 19.000 0.231 0.000 0.823 124 A HN 0.609 nan 8.150 nan 0.000 0.442 125 Q N -0.727 118.971 119.800 -0.169 0.000 2.135 125 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 125 Q C 2.062 177.966 176.000 -0.159 0.000 0.981 125 Q CA 1.598 57.237 55.803 -0.273 0.000 0.856 125 Q CB -0.240 28.269 28.738 -0.381 0.000 0.902 125 Q HN 0.717 nan 8.270 nan 0.000 0.425 126 N N 0.543 119.171 118.700 -0.121 0.000 2.244 126 N HA -0.146 4.594 4.740 0.000 0.000 0.183 126 N C 1.522 176.975 175.510 -0.094 0.000 1.016 126 N CA 0.585 53.578 53.050 -0.094 0.000 0.866 126 N CB -0.057 38.383 38.487 -0.077 0.000 0.980 126 N HN 0.202 nan 8.380 nan 0.000 0.430 127 L N -0.295 120.859 121.223 -0.114 0.000 2.056 127 L HA 0.009 4.349 4.340 0.000 0.000 0.207 127 L C 1.789 178.628 176.870 -0.051 0.000 1.078 127 L CA 1.218 55.980 54.840 -0.131 0.000 0.749 127 L CB -0.525 41.373 42.059 -0.269 0.000 0.901 127 L HN 0.110 nan 8.230 nan 0.000 0.433 128 L N 0.034 121.202 121.223 -0.092 0.000 2.083 128 L HA -0.131 4.209 4.340 0.000 0.000 0.209 128 L C 2.668 179.407 176.870 -0.219 0.000 1.083 128 L CA 1.915 56.656 54.840 -0.165 0.000 0.752 128 L CB -1.343 40.611 42.059 -0.174 0.000 0.899 128 L HN 0.383 nan 8.230 nan 0.000 0.433 129 A N -1.603 121.138 122.820 -0.132 0.000 1.898 129 A HA -0.278 4.042 4.320 0.000 0.000 0.216 129 A C 2.560 180.065 177.584 -0.132 0.000 1.181 129 A CA 1.629 53.603 52.037 -0.105 0.000 0.620 129 A CB -1.445 17.514 19.000 -0.070 0.000 0.819 129 A HN 0.599 nan 8.150 nan 0.000 0.442 130 c N -0.153 118.379 118.600 -0.115 0.000 2.425 130 c HA 0.035 4.605 4.570 0.000 0.000 0.277 130 c C 2.837 176.737 174.090 -0.316 0.000 1.280 130 c CA 1.073 57.325 56.329 -0.129 0.000 1.744 130 c CB -1.703 40.793 42.510 -0.023 0.000 1.989 130 c HN 0.595 nan 8.230 nan 0.000 0.491 131 G N 0.874 109.430 108.800 -0.407 0.000 2.545 131 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 131 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 131 G C 1.708 176.244 174.900 -0.607 0.000 1.218 131 G CA 1.949 46.516 45.100 -0.888 0.000 0.787 131 G HN 0.485 nan 8.290 nan 0.000 0.571 132 V N 1.945 121.634 119.914 -0.375 0.000 2.231 132 V HA -0.225 3.895 4.120 0.000 0.000 0.248 132 V C 3.388 179.364 176.094 -0.196 0.000 1.054 132 V CA 2.404 64.574 62.300 -0.218 0.000 1.015 132 V CB -1.377 30.392 31.823 -0.090 0.000 0.638 132 V HN 0.530 nan 8.190 nan 0.000 0.444 133 A N -0.547 122.166 122.820 -0.179 0.000 1.958 133 A HA -0.254 4.066 4.320 0.000 0.000 0.221 133 A C 2.188 179.672 177.584 -0.168 0.000 1.178 133 A CA 2.424 54.377 52.037 -0.140 0.000 0.642 133 A CB -0.593 18.336 19.000 -0.117 0.000 0.816 133 A HN 0.459 nan 8.150 nan 0.000 0.453 134 L N -2.182 118.881 121.223 -0.267 0.000 2.131 134 L HA 0.235 4.575 4.340 0.000 0.000 0.206 134 L C 1.904 178.633 176.870 -0.236 0.000 1.087 134 L CA 1.960 56.628 54.840 -0.286 0.000 0.767 134 L CB -0.076 41.687 42.059 -0.493 0.000 0.917 134 L HN 0.691 nan 8.230 nan 0.000 0.441 135 G N -2.699 105.952 108.800 -0.249 0.000 2.231 135 G HA2 -0.254 3.706 3.960 0.000 0.000 0.206 135 G HA3 -0.254 3.706 3.960 0.000 0.000 0.206 135 G C 1.183 175.979 174.900 -0.173 0.000 0.996 135 G CA 0.441 45.443 45.100 -0.165 0.000 0.645 135 G HN 0.569 nan 8.290 nan 0.000 0.498 136 A N -0.339 122.301 122.820 -0.300 0.000 1.969 136 A HA 0.537 4.857 4.320 0.000 0.000 0.218 136 A C 1.232 178.727 177.584 -0.148 0.000 1.169 136 A CA 1.208 53.105 52.037 -0.234 0.000 0.635 136 A CB -0.022 18.703 19.000 -0.459 0.000 0.810 136 A HN 0.699 nan 8.150 nan 0.000 0.445 137 L N -0.350 120.724 121.223 -0.248 0.000 2.317 137 L HA 0.366 4.706 4.340 0.000 0.000 0.281 137 L C 0.492 177.320 176.870 -0.070 0.000 1.024 137 L CA -0.804 53.946 54.840 -0.149 0.000 0.810 137 L CB 1.600 43.476 42.059 -0.306 0.000 1.240 137 L HN 0.306 nan 8.230 nan 0.000 0.427 138 R N 0.732 121.244 120.500 0.020 0.000 2.543 138 R HA 0.033 4.373 4.340 0.000 0.000 0.277 138 R C 1.318 177.705 176.300 0.146 0.000 1.074 138 R CA 0.329 56.463 56.100 0.057 0.000 1.076 138 R CB 1.047 31.380 30.300 0.055 0.000 0.993 138 R HN 0.854 nan 8.270 nan 0.000 0.459 139 S N 2.716 118.485 115.700 0.114 0.000 2.374 139 S HA -0.203 4.267 4.470 0.000 0.000 0.227 139 S C 0.806 175.547 174.600 0.234 0.000 1.037 139 S CA 1.286 59.586 58.200 0.165 0.000 1.024 139 S CB -0.347 62.904 63.200 0.084 0.000 0.861 139 S HN 0.829 nan 8.310 nan 0.000 0.456 140 N N 1.768 120.555 118.700 0.146 0.000 3.229 140 N HA 0.162 4.902 4.740 0.000 0.000 0.275 140 N C -0.688 174.891 175.510 0.115 0.000 1.225 140 N CA -0.758 52.345 53.050 0.089 0.000 1.119 140 N CB -0.549 37.948 38.487 0.017 0.000 1.392 140 N HN 0.679 nan 8.380 nan 0.000 0.520 141 Y N -0.970 119.425 120.300 0.159 0.000 2.352 141 Y HA 0.623 5.173 4.550 0.000 0.000 0.326 141 Y C -0.294 175.716 175.900 0.184 0.000 1.166 141 Y CA -1.245 56.906 58.100 0.084 0.000 1.182 141 Y CB 0.977 39.455 38.460 0.029 0.000 1.216 141 Y HN 0.104 nan 8.280 nan 0.000 0.474 142 E N 2.252 122.560 120.200 0.180 0.000 2.183 142 E HA 0.537 4.887 4.350 0.000 0.000 0.271 142 E C -1.385 175.435 176.600 0.366 0.000 0.919 142 E CA -1.206 55.306 56.400 0.186 0.000 0.781 142 E CB 2.569 32.348 29.700 0.131 0.000 1.140 142 E HN 0.531 nan 8.360 nan 0.000 0.402 143 V N 4.000 124.116 119.914 0.336 0.000 2.370 143 V HA 0.249 4.369 4.120 0.000 0.000 0.279 143 V C 0.012 176.268 176.094 0.271 0.000 1.029 143 V CA -0.598 61.945 62.300 0.404 0.000 0.870 143 V CB 0.972 33.127 31.823 0.553 0.000 0.984 143 V HN 0.520 nan 8.190 nan 0.000 0.451 144 K N 2.746 123.290 120.400 0.240 0.000 2.221 144 K HA 0.640 4.960 4.320 0.000 0.000 0.243 144 K C 0.158 176.892 176.600 0.223 0.000 0.968 144 K CA -0.462 55.910 56.287 0.141 0.000 0.846 144 K CB 2.432 34.884 32.500 -0.081 0.000 1.141 144 K HN 0.795 nan 8.250 nan 0.000 0.434 145 G N -0.223 108.756 108.800 0.298 0.000 2.367 145 G HA2 0.130 4.090 3.960 0.000 0.000 0.314 145 G HA3 0.130 4.090 3.960 0.000 0.000 0.314 145 G C 0.744 175.716 174.900 0.120 0.000 1.130 145 G CA -0.227 45.017 45.100 0.239 0.000 0.864 145 G HN 0.859 nan 8.290 nan 0.000 0.486 146 H N 1.744 120.800 119.070 -0.023 0.000 2.304 146 H HA -0.317 4.239 4.556 0.000 0.000 0.287 146 H C 2.631 177.882 175.328 -0.129 0.000 1.112 146 H CA 2.221 58.236 56.048 -0.056 0.000 1.200 146 H CB 0.324 30.084 29.762 -0.004 0.000 1.349 146 H HN 0.640 nan 8.280 nan 0.000 0.477 147 R N 0.352 120.769 120.500 -0.137 0.000 2.241 147 R HA -0.081 4.259 4.340 0.000 0.000 0.224 147 R C 0.753 176.948 176.300 -0.175 0.000 1.101 147 R CA 1.615 57.559 56.100 -0.260 0.000 0.995 147 R CB 0.009 30.060 30.300 -0.415 0.000 0.870 147 R HN 0.373 nan 8.270 nan 0.000 0.463 148 D N 0.361 120.702 120.400 -0.098 0.000 2.349 148 D HA 0.016 4.656 4.640 0.000 0.000 0.224 148 D C 1.195 177.398 176.300 -0.162 0.000 1.029 148 D CA 0.442 54.404 54.000 -0.063 0.000 0.879 148 D CB 0.802 41.612 40.800 0.017 0.000 0.906 148 D HN 0.170 nan 8.370 nan 0.000 0.528 149 V N -0.762 119.020 119.914 -0.220 0.000 3.305 149 V HA 0.097 4.217 4.120 0.000 0.000 0.247 149 V C 0.237 176.236 176.094 -0.158 0.000 1.426 149 V CA 0.297 62.370 62.300 -0.379 0.000 1.162 149 V CB 1.346 32.694 31.823 -0.792 0.000 0.961 149 V HN -0.015 nan 8.190 nan 0.000 0.449 150 Q N 1.039 120.767 119.800 -0.120 0.000 2.451 150 Q HA 0.410 4.750 4.340 0.000 0.000 0.281 150 Q C -2.799 173.109 176.000 -0.153 0.000 1.099 150 Q CA -2.005 53.740 55.803 -0.097 0.000 0.806 150 Q CB 2.655 31.338 28.738 -0.091 0.000 1.419 150 Q HN 0.111 nan 8.270 nan 0.000 0.427 151 P HA 0.114 nan 4.420 nan 0.000 0.281 151 P C -0.756 176.451 177.300 -0.155 0.000 1.286 151 P CA 0.217 63.250 63.100 -0.111 0.000 0.772 151 P CB 0.951 32.615 31.700 -0.059 0.000 0.862 152 T N 2.158 116.593 114.554 -0.199 0.000 2.843 152 T HA 0.184 4.534 4.350 0.000 0.000 0.337 152 T C 0.700 175.277 174.700 -0.205 0.000 1.754 152 T CA -0.511 61.466 62.100 -0.206 0.000 1.052 152 T CB 0.326 68.992 68.868 -0.338 0.000 1.588 152 T HN 0.037 nan 8.240 nan 0.000 0.493 153 L N 1.874 123.018 121.223 -0.132 0.000 2.313 153 L HA 0.240 4.580 4.340 0.000 0.000 0.214 153 L C 1.702 178.430 176.870 -0.237 0.000 1.119 153 L CA 0.563 55.316 54.840 -0.145 0.000 0.809 153 L CB -0.103 41.927 42.059 -0.049 0.000 0.933 153 L HN 0.646 nan 8.230 nan 0.000 0.449 154 S N 1.533 117.127 115.700 -0.178 0.000 2.558 154 S HA 0.031 4.501 4.470 0.000 0.000 0.293 154 S C -1.806 172.644 174.600 -0.250 0.000 1.292 154 S CA -0.932 57.092 58.200 -0.293 0.000 1.063 154 S CB 0.454 63.821 63.200 0.280 0.000 0.831 154 S HN 0.024 nan 8.310 nan 0.000 0.499 155 P HA 0.293 nan 4.420 nan 0.000 0.236 155 P C 0.426 177.339 177.300 -0.646 0.000 1.749 155 P CA 0.185 62.999 63.100 -0.476 0.000 0.994 155 P CB -0.687 30.910 31.700 -0.172 0.000 1.599 156 G N 1.144 109.516 108.800 -0.713 0.000 2.722 156 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 156 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 156 G C 0.189 175.039 174.900 -0.083 0.000 1.282 156 G CA -0.461 44.506 45.100 -0.223 0.000 0.817 156 G HN 0.089 nan 8.290 nan 0.000 0.605 157 D N 0.602 120.989 120.400 -0.021 0.000 2.084 157 D HA -0.081 4.559 4.640 0.000 0.000 0.194 157 D C 2.610 178.928 176.300 0.031 0.000 0.990 157 D CA 1.316 55.327 54.000 0.017 0.000 0.826 157 D CB 0.003 40.809 40.800 0.011 0.000 0.971 157 D HN 0.511 nan 8.370 nan 0.000 0.453 158 R N -0.035 120.477 120.500 0.020 0.000 2.092 158 R HA -0.078 4.262 4.340 0.000 0.000 0.231 158 R C 2.251 178.511 176.300 -0.067 0.000 1.119 158 R CA 0.334 56.430 56.100 -0.006 0.000 0.970 158 R CB -0.474 29.842 30.300 0.026 0.000 0.864 158 R HN 0.173 nan 8.270 nan 0.000 0.440 159 L N 0.124 121.306 121.223 -0.070 0.000 2.056 159 L HA -0.181 4.159 4.340 0.000 0.000 0.207 159 L C 2.086 178.786 176.870 -0.282 0.000 1.078 159 L CA 1.659 56.345 54.840 -0.257 0.000 0.749 159 L CB -0.892 40.961 42.059 -0.342 0.000 0.901 159 L HN 0.074 nan 8.230 nan 0.000 0.433 160 Y N 0.993 121.105 120.300 -0.312 0.000 2.193 160 Y HA -0.286 4.265 4.550 0.000 0.000 0.285 160 Y C 2.408 178.097 175.900 -0.351 0.000 1.166 160 Y CA 2.183 60.087 58.100 -0.328 0.000 1.181 160 Y CB -0.288 38.030 38.460 -0.237 0.000 0.976 160 Y HN 0.430 nan 8.280 nan 0.000 0.520 161 E N -0.475 119.534 120.200 -0.318 0.000 2.058 161 E HA -0.242 4.108 4.350 0.000 0.000 0.194 161 E C 2.051 178.396 176.600 -0.425 0.000 0.997 161 E CA 1.680 57.863 56.400 -0.362 0.000 0.801 161 E CB -0.314 29.270 29.700 -0.192 0.000 0.746 161 E HN 0.398 nan 8.360 nan 0.000 0.450 162 I N 1.228 121.562 120.570 -0.393 0.000 2.163 162 I HA -0.266 3.904 4.170 0.000 0.000 0.243 162 I C 2.421 178.138 176.117 -0.666 0.000 1.085 162 I CA 1.226 62.293 61.300 -0.388 0.000 1.347 162 I CB -0.546 37.264 38.000 -0.317 0.000 1.044 162 I HN 0.231 nan 8.210 nan 0.000 0.408 163 I N -1.585 118.399 120.570 -0.977 0.000 2.916 163 I HA -0.200 3.970 4.170 0.000 0.000 0.267 163 I C 1.938 177.445 176.117 -1.017 0.000 1.263 163 I CA 1.089 61.545 61.300 -1.406 0.000 1.471 163 I CB -0.685 36.575 38.000 -1.233 0.000 1.089 163 I HN 0.307 nan 8.210 nan 0.000 0.468 164 Q N 1.387 120.609 119.800 -0.964 0.000 2.187 164 Q HA -0.076 4.264 4.340 0.000 0.000 0.199 164 Q C 2.074 177.899 176.000 -0.291 0.000 0.957 164 Q CA 1.892 57.198 55.803 -0.829 0.000 0.857 164 Q CB -0.220 28.064 28.738 -0.757 0.000 0.929 164 Q HN 0.594 nan 8.270 nan 0.000 0.453 165 T N -0.087 114.343 114.554 -0.206 0.000 2.849 165 T HA -0.149 4.201 4.350 0.000 0.000 0.270 165 T C 0.098 174.933 174.700 0.226 0.000 1.066 165 T CA 0.566 62.680 62.100 0.023 0.000 1.130 165 T CB -0.179 68.737 68.868 0.080 0.000 0.864 165 T HN 0.216 nan 8.240 nan 0.000 0.481 166 W N 2.196 123.479 121.300 -0.029 0.000 2.210 166 W HA 0.427 5.087 4.660 0.000 0.000 0.330 166 W C 1.815 178.389 176.519 0.092 0.000 1.334 166 W CA -1.578 55.801 57.345 0.056 0.000 1.227 166 W CB -0.159 29.362 29.460 0.101 0.000 1.178 166 W HN 0.047 nan 8.180 nan 0.000 0.560 167 S N 1.811 117.666 115.700 0.258 0.000 2.390 167 S HA -0.312 4.158 4.470 0.000 0.000 0.234 167 S C 1.353 175.978 174.600 0.040 0.000 1.063 167 S CA 2.153 60.413 58.200 0.100 0.000 1.108 167 S CB -0.258 62.980 63.200 0.062 0.000 0.975 167 S HN 0.554 nan 8.310 nan 0.000 0.442 168 H N -1.816 117.298 119.070 0.073 0.000 2.539 168 H HA 0.272 4.828 4.556 0.000 0.000 0.269 168 H C -0.235 175.149 175.328 0.093 0.000 0.980 168 H CA -0.114 55.907 56.048 -0.046 0.000 1.152 168 H CB -0.065 29.490 29.762 -0.346 0.000 1.407 168 H HN 0.454 nan 8.280 nan 0.000 0.564 169 Y N 1.789 122.209 120.300 0.200 0.000 2.496 169 Y HA 0.240 4.790 4.550 0.000 0.000 0.334 169 Y C 0.239 176.190 175.900 0.085 0.000 1.080 169 Y CA -0.604 57.584 58.100 0.146 0.000 1.355 169 Y CB 0.017 38.528 38.460 0.084 0.000 1.193 169 Y HN -0.004 nan 8.280 nan 0.000 0.523 170 R N 4.519 124.626 120.500 -0.655 0.000 2.873 170 R HA 0.784 5.124 4.340 0.000 0.000 0.264 170 R C -0.452 175.486 176.300 -0.603 0.000 1.026 170 R CA -0.010 55.830 56.100 -0.434 0.000 1.002 170 R CB 1.124 31.346 30.300 -0.132 0.000 1.174 170 R HN 1.056 nan 8.270 nan 0.000 0.488 171 A N 0.000 122.676 122.820 -0.239 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 171 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486