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 3kuu_1_C DATA FIRST_RESID 8 DATA SEQUENCE AYAAGVKIAI VXGSKSDWAT XQFAADVLTT LNVPFHVEVV SAHRTPDRLF DATA SEQUENCE SFAEQAEANG LHVIIAGNGG AAHLPGXLAA KTLVPVLGVP VQSAALSGVD DATA SEQUENCE SLYSIVQXPR GIPVGTLAIG KAGAANAALL AAQILALHDT ELAGRLAHWR DATA SEQUENCE QSQTDDVLDN PDPREEA 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.609 177.584 0.042 0.000 1.274 8 A CA 0.000 52.048 52.037 0.018 0.000 0.836 8 A CB 0.000 19.019 19.000 0.031 0.000 0.831 9 Y N 0.602 120.880 120.300 -0.037 0.000 2.128 9 Y HA -0.026 4.524 4.550 0.001 0.000 0.284 9 Y C 2.381 178.268 175.900 -0.022 0.000 1.154 9 Y CA 3.514 61.599 58.100 -0.026 0.000 1.149 9 Y CB -0.573 37.873 38.460 -0.024 0.000 0.976 9 Y HN 0.944 nan 8.280 nan 0.000 0.505 10 A N 0.621 123.311 122.820 -0.216 0.000 2.042 10 A HA -0.163 4.157 4.320 0.001 0.000 0.222 10 A C 2.196 179.659 177.584 -0.202 0.000 1.167 10 A CA 2.121 54.005 52.037 -0.256 0.000 0.649 10 A CB -1.388 17.574 19.000 -0.063 0.000 0.809 10 A HN 0.780 nan 8.150 nan 0.000 0.457 11 A N -2.497 120.243 122.820 -0.133 0.000 2.390 11 A HA 0.466 4.787 4.320 0.001 0.000 0.232 11 A C 1.588 179.114 177.584 -0.097 0.000 1.233 11 A CA 1.006 52.985 52.037 -0.097 0.000 0.907 11 A CB -0.582 18.382 19.000 -0.060 0.000 0.967 11 A HN 1.931 nan 8.150 nan 0.000 0.512 12 G N -0.726 107.998 108.800 -0.126 0.000 2.160 12 G HA2 -0.181 3.779 3.960 0.001 0.000 0.244 12 G HA3 -0.181 3.779 3.960 0.001 0.000 0.244 12 G C 0.073 174.934 174.900 -0.065 0.000 1.022 12 G CA 0.113 45.149 45.100 -0.107 0.000 0.741 12 G HN 0.791 nan 8.290 nan 0.000 0.508 13 V N 0.417 120.310 119.914 -0.035 0.000 2.387 13 V HA 0.285 4.406 4.120 0.001 0.000 0.260 13 V C 1.272 177.376 176.094 0.017 0.000 1.054 13 V CA 0.831 63.137 62.300 0.010 0.000 0.967 13 V CB 1.112 32.955 31.823 0.033 0.000 1.036 13 V HN 0.442 nan 8.190 nan 0.000 0.481 14 K N 4.407 124.807 120.400 -0.000 0.000 2.373 14 K HA 0.437 4.758 4.320 0.001 0.000 0.200 14 K C 0.027 176.668 176.600 0.068 0.000 1.054 14 K CA 0.172 56.430 56.287 -0.048 0.000 1.065 14 K CB 0.793 33.118 32.500 -0.292 0.000 0.886 14 K HN 0.506 nan 8.250 nan 0.000 0.546 15 I N 1.008 121.656 120.570 0.130 0.000 2.509 15 I HA 0.373 4.543 4.170 0.001 0.000 0.293 15 I C -0.946 175.332 176.117 0.269 0.000 1.020 15 I CA -1.070 60.339 61.300 0.182 0.000 1.088 15 I CB 2.058 40.155 38.000 0.161 0.000 1.267 15 I HN -0.119 nan 8.210 nan 0.000 0.430 16 A N 7.062 130.054 122.820 0.286 0.000 2.342 16 A HA 0.804 5.124 4.320 0.001 0.000 0.323 16 A C -0.797 176.942 177.584 0.257 0.000 1.125 16 A CA -0.483 51.782 52.037 0.379 0.000 0.785 16 A CB 0.947 20.293 19.000 0.576 0.000 1.221 16 A HN 0.661 nan 8.150 nan 0.000 0.463 17 I N 3.526 124.225 120.570 0.215 0.000 2.328 17 I HA 0.432 4.602 4.170 0.001 0.000 0.287 17 I C 0.066 176.228 176.117 0.075 0.000 1.012 17 I CA -0.550 60.821 61.300 0.119 0.000 1.195 17 I CB 1.317 39.373 38.000 0.093 0.000 1.350 17 I HN 0.582 nan 8.210 nan 0.000 0.464 21 S N -0.359 115.349 115.700 0.013 0.000 2.541 21 S HA 0.495 4.966 4.470 0.001 0.000 0.271 21 S C 0.723 175.347 174.600 0.041 0.000 1.133 21 S CA 0.051 58.263 58.200 0.021 0.000 0.876 21 S CB 1.910 65.127 63.200 0.028 0.000 1.105 21 S HN 0.248 nan 8.310 nan 0.000 0.470 22 K N 1.748 122.167 120.400 0.030 0.000 2.152 22 K HA -0.101 4.219 4.320 0.001 0.000 0.206 22 K C 1.820 178.485 176.600 0.108 0.000 1.048 22 K CA 2.153 58.468 56.287 0.047 0.000 0.933 22 K CB -0.403 32.105 32.500 0.013 0.000 0.721 22 K HN 0.694 nan 8.250 nan 0.000 0.447 23 S N 0.483 116.233 115.700 0.082 0.000 2.469 23 S HA -0.114 4.356 4.470 0.001 0.000 0.238 23 S C 1.081 175.746 174.600 0.109 0.000 0.998 23 S CA 1.212 59.467 58.200 0.091 0.000 0.957 23 S CB -0.139 63.095 63.200 0.056 0.000 0.764 23 S HN 0.288 nan 8.310 nan 0.000 0.514 24 D N 0.492 120.961 120.400 0.115 0.000 2.348 24 D HA -0.036 4.604 4.640 0.001 0.000 0.216 24 D C 1.231 177.639 176.300 0.180 0.000 0.970 24 D CA 0.312 54.380 54.000 0.114 0.000 0.889 24 D CB -0.429 40.428 40.800 0.095 0.000 0.912 24 D HN 0.645 nan 8.370 nan 0.000 0.524 25 W N 1.792 123.100 121.300 0.014 0.000 2.392 25 W HA -0.177 4.483 4.660 0.000 0.000 0.279 25 W C 1.829 178.374 176.519 0.044 0.000 1.225 25 W CA 1.224 58.579 57.345 0.017 0.000 1.233 25 W CB 0.164 29.625 29.460 0.003 0.000 1.122 25 W HN -0.021 nan 8.180 nan 0.000 0.561 26 A N 0.623 123.448 122.820 0.008 0.000 1.978 26 A HA -0.109 4.211 4.320 0.001 0.000 0.220 26 A C 1.321 178.906 177.584 0.002 0.000 1.170 26 A CA 1.775 53.777 52.037 -0.059 0.000 0.636 26 A CB -0.973 18.047 19.000 0.033 0.000 0.810 26 A HN 0.184 nan 8.150 nan 0.000 0.448 30 F N 2.311 122.037 119.950 -0.374 0.000 2.325 30 F HA 0.212 4.739 4.527 0.000 0.000 0.299 30 F C 2.471 178.152 175.800 -0.199 0.000 1.090 30 F CA 1.425 59.290 58.000 -0.224 0.000 1.392 30 F CB 0.036 38.940 39.000 -0.160 0.000 1.053 30 F HN 0.397 nan 8.300 nan 0.000 0.521 31 A N 0.006 122.785 122.820 -0.067 0.000 1.897 31 A HA 0.030 4.351 4.320 0.001 0.000 0.215 31 A C 2.423 179.843 177.584 -0.274 0.000 1.181 31 A CA 1.386 53.340 52.037 -0.138 0.000 0.620 31 A CB -1.202 17.726 19.000 -0.119 0.000 0.821 31 A HN 0.261 nan 8.150 nan 0.000 0.443 32 A N 0.236 122.851 122.820 -0.342 0.000 1.908 32 A HA -0.204 4.117 4.320 0.001 0.000 0.218 32 A C 1.737 179.177 177.584 -0.240 0.000 1.181 32 A CA 1.976 53.709 52.037 -0.506 0.000 0.627 32 A CB -0.615 18.320 19.000 -0.109 0.000 0.818 32 A HN 0.450 nan 8.150 nan 0.000 0.445 33 D N -0.384 119.915 120.400 -0.168 0.000 2.144 33 D HA -0.092 4.548 4.640 0.001 0.000 0.199 33 D C 2.044 178.317 176.300 -0.045 0.000 0.984 33 D CA 1.292 55.243 54.000 -0.082 0.000 0.834 33 D CB -0.401 40.314 40.800 -0.142 0.000 0.955 33 D HN 0.218 nan 8.370 nan 0.000 0.465 34 V N 0.992 120.851 119.914 -0.091 0.000 2.295 34 V HA -0.200 3.921 4.120 0.001 0.000 0.246 34 V C 2.616 178.630 176.094 -0.133 0.000 1.049 34 V CA 1.111 63.332 62.300 -0.132 0.000 1.024 34 V CB -0.400 31.300 31.823 -0.204 0.000 0.648 34 V HN 0.209 nan 8.190 nan 0.000 0.447 35 L N -0.509 120.631 121.223 -0.139 0.000 2.046 35 L HA -0.172 4.168 4.340 0.001 0.000 0.208 35 L C 2.617 179.556 176.870 0.115 0.000 1.077 35 L CA 1.900 56.714 54.840 -0.044 0.000 0.747 35 L CB -1.075 40.914 42.059 -0.117 0.000 0.896 35 L HN 0.354 nan 8.230 nan 0.000 0.432 36 T N -1.087 113.575 114.554 0.179 0.000 2.720 36 T HA -0.190 4.161 4.350 0.001 0.000 0.268 36 T C 1.909 176.676 174.700 0.112 0.000 1.037 36 T CA 1.971 64.192 62.100 0.201 0.000 1.144 36 T CB -0.280 68.713 68.868 0.207 0.000 0.864 36 T HN 0.337 nan 8.240 nan 0.000 0.444 37 T N 2.172 116.775 114.554 0.082 0.000 2.759 37 T HA 0.036 4.387 4.350 0.001 0.000 0.269 37 T C 1.664 176.413 174.700 0.082 0.000 1.042 37 T CA 0.875 63.035 62.100 0.099 0.000 1.140 37 T CB -0.316 68.635 68.868 0.137 0.000 0.864 37 T HN 0.293 nan 8.240 nan 0.000 0.455 38 L N 0.560 121.795 121.223 0.020 0.000 2.591 38 L HA 0.231 4.571 4.340 0.001 0.000 0.228 38 L C 0.242 177.134 176.870 0.037 0.000 1.133 38 L CA 0.019 54.863 54.840 0.008 0.000 0.880 38 L CB -0.665 41.347 42.059 -0.078 0.000 1.033 38 L HN 0.325 nan 8.230 nan 0.000 0.450 39 N N -1.050 117.686 118.700 0.059 0.000 2.758 39 N HA -0.151 4.590 4.740 0.001 0.000 0.248 39 N C -0.710 174.835 175.510 0.057 0.000 1.076 39 N CA 0.043 53.127 53.050 0.056 0.000 0.696 39 N CB -1.074 37.436 38.487 0.038 0.000 0.979 39 N HN 0.010 nan 8.380 nan 0.000 0.550 40 V N 0.727 120.697 119.914 0.093 0.000 2.328 40 V HA 0.387 4.508 4.120 0.001 0.000 0.278 40 V C -1.823 174.381 176.094 0.185 0.000 1.021 40 V CA -1.463 60.899 62.300 0.104 0.000 0.838 40 V CB 1.478 33.354 31.823 0.089 0.000 0.999 40 V HN -0.040 nan 8.190 nan 0.000 0.447 41 P HA 0.327 nan 4.420 nan 0.000 0.269 41 P C -0.902 176.486 177.300 0.145 0.000 1.209 41 P CA 0.164 63.279 63.100 0.024 0.000 0.776 41 P CB 0.297 31.980 31.700 -0.027 0.000 0.876 42 F N -1.050 118.936 119.950 0.060 0.000 2.668 42 F HA 0.631 5.158 4.527 0.000 0.000 0.309 42 F C -0.949 174.936 175.800 0.141 0.000 1.117 42 F CA -1.362 56.696 58.000 0.097 0.000 0.951 42 F CB 1.101 40.155 39.000 0.089 0.000 1.323 42 F HN 0.245 nan 8.300 nan 0.000 0.451 43 H N 0.566 119.785 119.070 0.249 0.000 2.479 43 H HA 0.839 5.395 4.556 0.001 0.000 0.335 43 H C -1.640 173.862 175.328 0.291 0.000 1.142 43 H CA -0.788 55.367 56.048 0.179 0.000 1.234 43 H CB 1.892 31.762 29.762 0.180 0.000 1.503 43 H HN 0.670 nan 8.280 nan 0.000 0.510 44 V N 4.330 124.025 119.914 -0.365 0.000 2.656 44 V HA 0.393 4.513 4.120 0.001 0.000 0.307 44 V C -0.489 175.293 176.094 -0.519 0.000 1.051 44 V CA -0.776 61.369 62.300 -0.258 0.000 0.893 44 V CB 1.594 33.335 31.823 -0.136 0.000 0.999 44 V HN 0.896 nan 8.190 nan 0.000 0.426 45 E N 2.290 122.301 120.200 -0.315 0.000 2.363 45 E HA 0.543 4.893 4.350 0.001 0.000 0.281 45 E C -1.880 174.614 176.600 -0.177 0.000 0.953 45 E CA -0.597 55.653 56.400 -0.250 0.000 0.778 45 E CB 2.641 32.246 29.700 -0.157 0.000 1.220 45 E HN 0.430 nan 8.360 nan 0.000 0.431 46 V N 3.561 123.390 119.914 -0.142 0.000 2.408 46 V HA 0.297 4.417 4.120 0.001 0.000 0.267 46 V C -0.408 175.625 176.094 -0.103 0.000 1.047 46 V CA -0.294 61.945 62.300 -0.101 0.000 0.937 46 V CB 1.011 32.788 31.823 -0.077 0.000 0.999 46 V HN 0.404 nan 8.190 nan 0.000 0.472 47 V N 4.283 124.126 119.914 -0.118 0.000 2.482 47 V HA 0.382 4.502 4.120 0.001 0.000 0.295 47 V C -0.007 176.037 176.094 -0.083 0.000 1.026 47 V CA -0.330 61.901 62.300 -0.115 0.000 0.856 47 V CB 1.994 33.688 31.823 -0.215 0.000 1.001 47 V HN 0.816 nan 8.190 nan 0.000 0.424 48 S N 3.431 119.095 115.700 -0.060 0.000 2.457 48 S HA 0.601 5.072 4.470 0.001 0.000 0.289 48 S C 1.262 175.802 174.600 -0.101 0.000 1.163 48 S CA 0.159 58.318 58.200 -0.067 0.000 1.078 48 S CB 1.637 64.817 63.200 -0.034 0.000 0.987 48 S HN 0.999 nan 8.310 nan 0.000 0.482 49 A N 4.050 126.750 122.820 -0.200 0.000 1.972 49 A HA -0.044 4.276 4.320 0.001 0.000 0.219 49 A C 1.452 178.861 177.584 -0.291 0.000 1.169 49 A CA 1.655 53.529 52.037 -0.273 0.000 0.635 49 A CB -0.763 17.988 19.000 -0.415 0.000 0.810 49 A HN 1.012 nan 8.150 nan 0.000 0.446 50 H N -2.340 116.730 119.070 0.001 0.000 2.516 50 H HA 0.220 4.776 4.556 0.001 0.000 0.284 50 H C 2.197 177.514 175.328 -0.018 0.000 0.999 50 H CA 0.555 56.596 56.048 -0.012 0.000 1.303 50 H CB 0.278 30.020 29.762 -0.034 0.000 1.452 50 H HN 0.320 nan 8.280 nan 0.000 0.530 51 R N 0.406 120.946 120.500 0.066 0.000 2.223 51 R HA 0.049 4.390 4.340 0.001 0.000 0.198 51 R C 0.300 176.603 176.300 0.006 0.000 0.984 51 R CA 1.335 57.454 56.100 0.033 0.000 1.018 51 R CB 0.703 31.017 30.300 0.023 0.000 0.945 51 R HN 0.222 nan 8.270 nan 0.000 0.479 52 T N -2.316 112.233 114.554 -0.009 0.000 3.630 52 T HA 0.256 4.606 4.350 0.001 0.000 0.238 52 T C -2.193 172.491 174.700 -0.026 0.000 1.195 52 T CA -1.467 60.624 62.100 -0.014 0.000 1.433 52 T CB 1.171 70.034 68.868 -0.008 0.000 0.940 52 T HN -0.129 nan 8.240 nan 0.000 0.641 53 P HA -0.077 nan 4.420 nan 0.000 0.217 53 P C 0.868 178.075 177.300 -0.155 0.000 1.150 53 P CA 1.094 64.124 63.100 -0.115 0.000 0.832 53 P CB 0.282 31.890 31.700 -0.153 0.000 0.787 54 D N -0.249 120.085 120.400 -0.110 0.000 2.144 54 D HA -0.147 4.493 4.640 0.001 0.000 0.200 54 D C 2.139 178.472 176.300 0.055 0.000 0.978 54 D CA 0.979 54.942 54.000 -0.062 0.000 0.833 54 D CB -0.358 40.418 40.800 -0.039 0.000 0.961 54 D HN 0.066 nan 8.370 nan 0.000 0.470 55 R N 1.324 121.859 120.500 0.057 0.000 2.120 55 R HA -0.035 4.305 4.340 0.001 0.000 0.234 55 R C 2.270 178.676 176.300 0.176 0.000 1.123 55 R CA 0.649 56.814 56.100 0.107 0.000 0.975 55 R CB -0.947 29.394 30.300 0.069 0.000 0.866 55 R HN 0.219 nan 8.270 nan 0.000 0.446 56 L N -0.590 120.727 121.223 0.156 0.000 2.017 56 L HA -0.149 4.191 4.340 0.001 0.000 0.208 56 L C 1.685 178.804 176.870 0.415 0.000 1.073 56 L CA 1.427 56.410 54.840 0.239 0.000 0.745 56 L CB -0.319 41.851 42.059 0.185 0.000 0.894 56 L HN 0.153 nan 8.230 nan 0.000 0.432 57 F N 0.361 120.363 119.950 0.087 0.000 2.134 57 F HA -0.212 4.316 4.527 0.001 0.000 0.299 57 F C 3.068 178.917 175.800 0.082 0.000 1.097 57 F CA 1.294 59.340 58.000 0.076 0.000 1.264 57 F CB -1.244 37.785 39.000 0.049 0.000 1.001 57 F HN 0.322 nan 8.300 nan 0.000 0.479 58 S N -0.220 115.651 115.700 0.285 0.000 2.368 58 S HA -0.262 4.208 4.470 0.001 0.000 0.225 58 S C 2.086 176.775 174.600 0.148 0.000 1.030 58 S CA 1.017 59.320 58.200 0.171 0.000 0.999 58 S CB -1.593 61.690 63.200 0.139 0.000 0.844 58 S HN 0.337 nan 8.310 nan 0.000 0.459 59 F N 3.010 123.007 119.950 0.078 0.000 2.102 59 F HA 0.033 4.561 4.527 0.001 0.000 0.298 59 F C 2.557 178.379 175.800 0.037 0.000 1.105 59 F CA 1.209 59.242 58.000 0.056 0.000 1.239 59 F CB -0.846 38.200 39.000 0.077 0.000 0.991 59 F HN 0.299 nan 8.300 nan 0.000 0.474 60 A N 0.151 123.081 122.820 0.184 0.000 1.877 60 A HA -0.212 4.109 4.320 0.001 0.000 0.216 60 A C 2.065 179.592 177.584 -0.096 0.000 1.186 60 A CA 1.878 53.933 52.037 0.029 0.000 0.620 60 A CB -1.004 18.033 19.000 0.062 0.000 0.822 60 A HN 0.558 nan 8.150 nan 0.000 0.443 61 E N -0.505 119.654 120.200 -0.069 0.000 2.118 61 E HA -0.236 4.115 4.350 0.001 0.000 0.195 61 E C 1.993 178.529 176.600 -0.108 0.000 0.992 61 E CA 1.529 57.877 56.400 -0.086 0.000 0.804 61 E CB -0.139 29.535 29.700 -0.045 0.000 0.741 61 E HN 0.751 nan 8.360 nan 0.000 0.458 62 Q N -0.648 119.067 119.800 -0.141 0.000 2.360 62 Q HA 0.164 4.504 4.340 0.001 0.000 0.202 62 Q C 1.818 177.680 176.000 -0.231 0.000 0.915 62 Q CA 0.323 56.027 55.803 -0.165 0.000 0.943 62 Q CB 0.507 29.159 28.738 -0.144 0.000 1.064 62 Q HN 0.205 nan 8.270 nan 0.000 0.511 63 A N 1.538 124.181 122.820 -0.295 0.000 1.883 63 A HA -0.279 4.041 4.320 0.001 0.000 0.217 63 A C 1.956 179.441 177.584 -0.165 0.000 1.186 63 A CA 1.745 53.594 52.037 -0.314 0.000 0.624 63 A CB -0.403 18.419 19.000 -0.297 0.000 0.822 63 A HN 0.439 nan 8.150 nan 0.000 0.444 64 E N -0.240 119.884 120.200 -0.128 0.000 2.051 64 E HA -0.120 4.230 4.350 0.001 0.000 0.192 64 E C 2.068 178.611 176.600 -0.095 0.000 0.991 64 E CA 1.059 57.403 56.400 -0.094 0.000 0.799 64 E CB -0.253 29.391 29.700 -0.093 0.000 0.748 64 E HN 0.522 nan 8.360 nan 0.000 0.449 65 A N 0.770 123.519 122.820 -0.118 0.000 2.014 65 A HA -0.119 4.201 4.320 0.001 0.000 0.218 65 A C 1.668 179.166 177.584 -0.144 0.000 1.163 65 A CA 1.253 53.206 52.037 -0.139 0.000 0.652 65 A CB -0.584 18.337 19.000 -0.132 0.000 0.808 65 A HN 0.350 nan 8.150 nan 0.000 0.449 66 N N -0.931 117.699 118.700 -0.118 0.000 2.550 66 N HA 0.182 4.923 4.740 0.001 0.000 0.186 66 N C 0.958 176.480 175.510 0.019 0.000 1.110 66 N CA 0.473 53.476 53.050 -0.079 0.000 0.912 66 N CB 0.021 38.425 38.487 -0.139 0.000 0.968 66 N HN 0.610 nan 8.380 nan 0.000 0.448 67 G N 0.531 109.355 108.800 0.039 0.000 2.132 67 G HA2 -0.250 3.711 3.960 0.001 0.000 0.234 67 G HA3 -0.250 3.711 3.960 0.001 0.000 0.234 67 G C -0.075 174.949 174.900 0.208 0.000 0.989 67 G CA -0.344 44.859 45.100 0.172 0.000 0.676 67 G HN 0.141 nan 8.290 nan 0.000 0.522 68 L N -0.079 121.218 121.223 0.123 0.000 2.397 68 L HA 0.412 4.753 4.340 0.001 0.000 0.271 68 L C 1.586 178.622 176.870 0.276 0.000 1.148 68 L CA -0.577 54.357 54.840 0.158 0.000 0.825 68 L CB 0.620 42.714 42.059 0.059 0.000 1.117 68 L HN 0.255 nan 8.230 nan 0.000 0.456 69 H N 1.439 120.531 119.070 0.038 0.000 2.615 69 H HA 0.268 4.824 4.556 0.001 0.000 0.275 69 H C -0.550 174.802 175.328 0.041 0.000 0.981 69 H CA 0.052 56.119 56.048 0.032 0.000 1.252 69 H CB 1.430 31.215 29.762 0.038 0.000 1.447 69 H HN 0.299 nan 8.280 nan 0.000 0.498 70 V N 1.897 121.924 119.914 0.188 0.000 2.808 70 V HA 0.278 4.399 4.120 0.001 0.000 0.308 70 V C -0.668 175.511 176.094 0.141 0.000 1.099 70 V CA -0.710 61.669 62.300 0.131 0.000 0.920 70 V CB 2.911 34.798 31.823 0.107 0.000 1.014 70 V HN 0.107 nan 8.190 nan 0.000 0.425 71 I N 4.626 125.278 120.570 0.136 0.000 2.378 71 I HA 0.502 4.673 4.170 0.001 0.000 0.291 71 I C -0.642 175.549 176.117 0.124 0.000 0.992 71 I CA -0.369 61.036 61.300 0.175 0.000 1.154 71 I CB 1.752 39.888 38.000 0.226 0.000 1.315 71 I HN 0.442 nan 8.210 nan 0.000 0.448 72 I N 6.075 126.711 120.570 0.111 0.000 2.312 72 I HA 0.537 4.707 4.170 0.001 0.000 0.290 72 I C 0.065 176.220 176.117 0.064 0.000 1.008 72 I CA -0.270 61.071 61.300 0.068 0.000 1.226 72 I CB 1.417 39.440 38.000 0.037 0.000 1.371 72 I HN 0.595 nan 8.210 nan 0.000 0.468 73 A N 5.068 127.919 122.820 0.053 0.000 2.319 73 A HA 0.804 5.125 4.320 0.001 0.000 0.310 73 A C -0.100 177.505 177.584 0.034 0.000 1.152 73 A CA -0.511 51.549 52.037 0.039 0.000 0.783 73 A CB 1.236 20.262 19.000 0.044 0.000 1.184 73 A HN 0.772 nan 8.150 nan 0.000 0.474 74 G N 1.278 110.096 108.800 0.031 0.000 2.388 74 G HA2 0.555 4.515 3.960 0.001 0.000 0.330 74 G HA3 0.555 4.515 3.960 0.001 0.000 0.330 74 G C -0.808 174.108 174.900 0.028 0.000 1.142 74 G CA -0.469 44.650 45.100 0.032 0.000 0.908 74 G HN 0.752 nan 8.290 nan 0.000 0.473 75 N N -0.597 118.120 118.700 0.028 0.000 2.859 75 N HA 0.660 5.400 4.740 0.001 0.000 0.250 75 N C -0.418 175.108 175.510 0.026 0.000 1.341 75 N CA 0.015 53.080 53.050 0.025 0.000 0.881 75 N CB 1.830 40.331 38.487 0.024 0.000 1.516 75 N HN 0.871 nan 8.380 nan 0.000 0.503 76 G N -1.037 107.776 108.800 0.022 0.000 2.733 76 G HA2 0.670 4.631 3.960 0.001 0.000 0.288 76 G HA3 0.670 4.631 3.960 0.001 0.000 0.288 76 G C 0.280 175.188 174.900 0.014 0.000 1.373 76 G CA 0.207 45.317 45.100 0.016 0.000 0.895 76 G HN 1.136 nan 8.290 nan 0.000 0.479 77 G N -0.029 108.774 108.800 0.006 0.000 2.561 77 G HA2 0.211 4.171 3.960 0.001 0.000 0.289 77 G HA3 0.211 4.171 3.960 0.001 0.000 0.289 77 G C 0.901 175.811 174.900 0.016 0.000 1.169 77 G CA 0.765 45.865 45.100 0.001 0.000 0.980 77 G HN 2.190 nan 8.290 nan 0.000 0.550 78 A N 0.798 123.609 122.820 -0.016 0.000 2.805 78 A HA 0.711 5.031 4.320 0.001 0.000 0.301 78 A C 0.775 178.313 177.584 -0.077 0.000 1.557 78 A CA 1.373 53.383 52.037 -0.045 0.000 1.254 78 A CB -0.623 18.260 19.000 -0.195 0.000 1.114 78 A HN 2.307 nan 8.150 nan 0.000 0.553 79 A N 2.408 125.296 122.820 0.114 0.000 2.923 79 A HA 0.424 4.744 4.320 0.001 0.000 0.306 79 A C 0.516 178.247 177.584 0.246 0.000 1.542 79 A CA -0.371 51.737 52.037 0.118 0.000 1.225 79 A CB -0.724 18.333 19.000 0.095 0.000 1.147 79 A HN 0.922 nan 8.150 nan 0.000 0.542 80 H N 1.302 120.408 119.070 0.061 0.000 2.563 80 H HA -0.003 4.553 4.556 0.001 0.000 0.264 80 H C 1.798 177.115 175.328 -0.019 0.000 0.957 80 H CA 0.279 56.346 56.048 0.033 0.000 1.173 80 H CB 0.471 30.264 29.762 0.051 0.000 1.420 80 H HN 0.644 nan 8.280 nan 0.000 0.551 81 L N 2.432 123.694 121.223 0.065 0.000 1.989 81 L HA -0.059 4.282 4.340 0.001 0.000 0.211 81 L C -0.965 175.940 176.870 0.058 0.000 1.071 81 L CA 1.717 56.573 54.840 0.027 0.000 0.749 81 L CB -0.864 41.186 42.059 -0.014 0.000 0.890 81 L HN 0.053 nan 8.230 nan 0.000 0.431 82 P HA -0.043 nan 4.420 nan 0.000 0.215 82 P C 0.830 178.169 177.300 0.064 0.000 1.157 82 P CA 1.487 64.625 63.100 0.063 0.000 0.868 82 P CB -0.448 31.287 31.700 0.059 0.000 0.788 86 A N 0.628 123.471 122.820 0.039 0.000 2.019 86 A HA 0.034 4.355 4.320 0.001 0.000 0.219 86 A C 2.155 179.729 177.584 -0.015 0.000 1.164 86 A CA 1.936 53.983 52.037 0.016 0.000 0.644 86 A CB -0.449 18.564 19.000 0.022 0.000 0.805 86 A HN 0.433 nan 8.150 nan 0.000 0.449 87 A N -1.266 121.538 122.820 -0.026 0.000 2.119 87 A HA -0.003 4.317 4.320 0.001 0.000 0.217 87 A C 1.860 179.372 177.584 -0.121 0.000 1.153 87 A CA 1.316 53.318 52.037 -0.058 0.000 0.692 87 A CB -0.066 18.908 19.000 -0.042 0.000 0.799 87 A HN 0.265 nan 8.150 nan 0.000 0.458 88 K N -0.988 119.324 120.400 -0.148 0.000 2.374 88 K HA 0.146 4.466 4.320 0.001 0.000 0.202 88 K C -0.099 176.415 176.600 -0.143 0.000 1.040 88 K CA 0.417 56.566 56.287 -0.229 0.000 1.085 88 K CB 0.655 32.912 32.500 -0.404 0.000 0.873 88 K HN 0.360 nan 8.250 nan 0.000 0.539 89 T N -0.615 113.888 114.554 -0.085 0.000 2.889 89 T HA 0.413 4.764 4.350 0.001 0.000 0.315 89 T C 0.076 174.747 174.700 -0.048 0.000 1.291 89 T CA -0.570 61.489 62.100 -0.067 0.000 1.028 89 T CB 1.153 69.989 68.868 -0.053 0.000 1.235 89 T HN -0.059 nan 8.240 nan 0.000 0.491 90 L N 2.551 123.744 121.223 -0.050 0.000 2.592 90 L HA 0.327 4.668 4.340 0.001 0.000 0.227 90 L C 0.621 177.470 176.870 -0.035 0.000 1.127 90 L CA -0.058 54.757 54.840 -0.041 0.000 0.884 90 L CB 0.396 42.426 42.059 -0.048 0.000 1.065 90 L HN 0.404 nan 8.230 nan 0.000 0.457 91 V N 1.851 121.746 119.914 -0.032 0.000 2.540 91 V HA 0.032 4.153 4.120 0.001 0.000 0.297 91 V C -1.797 174.305 176.094 0.013 0.000 1.024 91 V CA -1.109 61.183 62.300 -0.014 0.000 1.105 91 V CB 0.089 31.910 31.823 -0.004 0.000 0.938 91 V HN 0.054 nan 8.190 nan 0.000 0.482 92 P HA 0.085 nan 4.420 nan 0.000 0.264 92 P C -0.727 176.604 177.300 0.053 0.000 1.183 92 P CA 0.222 63.341 63.100 0.033 0.000 0.763 92 P CB 0.402 32.124 31.700 0.037 0.000 0.807 93 V N 5.104 125.047 119.914 0.050 0.000 2.448 93 V HA 0.340 4.460 4.120 0.001 0.000 0.295 93 V C 0.136 176.260 176.094 0.051 0.000 1.025 93 V CA -0.541 61.797 62.300 0.062 0.000 0.859 93 V CB 1.402 33.264 31.823 0.064 0.000 0.988 93 V HN 0.340 nan 8.190 nan 0.000 0.431 94 L N 4.157 125.412 121.223 0.053 0.000 2.317 94 L HA 0.808 5.148 4.340 0.001 0.000 0.281 94 L C 0.642 177.536 176.870 0.041 0.000 1.024 94 L CA -0.364 54.500 54.840 0.040 0.000 0.810 94 L CB 1.782 43.861 42.059 0.033 0.000 1.240 94 L HN 0.753 nan 8.230 nan 0.000 0.427 95 G N 2.113 110.934 108.800 0.036 0.000 2.415 95 G HA2 0.587 4.547 3.960 0.001 0.000 0.327 95 G HA3 0.587 4.547 3.960 0.001 0.000 0.327 95 G C -1.096 173.821 174.900 0.028 0.000 1.182 95 G CA -0.339 44.783 45.100 0.037 0.000 0.924 95 G HN 0.288 nan 8.290 nan 0.000 0.470 96 V N 3.931 123.860 119.914 0.025 0.000 2.350 96 V HA 0.333 4.453 4.120 0.001 0.000 0.285 96 V C -2.210 173.893 176.094 0.015 0.000 1.014 96 V CA -1.676 60.632 62.300 0.013 0.000 0.831 96 V CB 2.085 33.912 31.823 0.006 0.000 1.000 96 V HN 0.591 nan 8.190 nan 0.000 0.433 97 P HA 0.195 nan 4.420 nan 0.000 0.276 97 P C -0.299 176.997 177.300 -0.007 0.000 1.264 97 P CA 0.006 63.111 63.100 0.009 0.000 0.769 97 P CB 0.765 32.469 31.700 0.007 0.000 0.840 98 V N 4.521 124.434 119.914 -0.001 0.000 2.614 98 V HA 0.075 4.195 4.120 0.001 0.000 0.291 98 V C 0.926 177.010 176.094 -0.018 0.000 1.049 98 V CA -0.253 62.042 62.300 -0.009 0.000 1.038 98 V CB 0.749 32.576 31.823 0.006 0.000 0.980 98 V HN 0.529 nan 8.190 nan 0.000 0.481 99 Q N 3.061 122.843 119.800 -0.030 0.000 2.271 99 Q HA 0.207 4.547 4.340 0.001 0.000 0.273 99 Q C 0.268 176.252 176.000 -0.026 0.000 1.051 99 Q CA -0.254 55.528 55.803 -0.035 0.000 0.901 99 Q CB 0.703 29.415 28.738 -0.044 0.000 1.174 99 Q HN 0.974 nan 8.270 nan 0.000 0.385 100 S N 2.627 118.310 115.700 -0.029 0.000 2.672 100 S HA 0.583 5.053 4.470 0.001 0.000 0.276 100 S C 0.660 175.246 174.600 -0.024 0.000 1.207 100 S CA -0.347 57.839 58.200 -0.023 0.000 1.002 100 S CB 1.646 64.832 63.200 -0.024 0.000 0.998 100 S HN 0.726 nan 8.310 nan 0.000 0.542 101 A N 1.522 124.331 122.820 -0.019 0.000 1.832 101 A HA 0.317 4.638 4.320 0.001 0.000 0.214 101 A C 2.334 179.906 177.584 -0.021 0.000 1.204 101 A CA 1.376 53.402 52.037 -0.018 0.000 0.606 101 A CB -1.682 17.311 19.000 -0.012 0.000 0.849 101 A HN 1.274 nan 8.150 nan 0.000 0.445 102 A N -0.506 122.302 122.820 -0.021 0.000 1.855 102 A HA 0.066 4.386 4.320 0.001 0.000 0.215 102 A C 1.893 179.459 177.584 -0.030 0.000 1.191 102 A CA 1.502 53.526 52.037 -0.022 0.000 0.613 102 A CB -0.541 18.448 19.000 -0.018 0.000 0.829 102 A HN 0.446 nan 8.150 nan 0.000 0.442 103 L N -0.561 120.639 121.223 -0.038 0.000 2.628 103 L HA 0.133 4.473 4.340 0.001 0.000 0.229 103 L C 0.527 177.356 176.870 -0.069 0.000 1.137 103 L CA 0.251 55.058 54.840 -0.055 0.000 0.909 103 L CB 0.031 42.051 42.059 -0.065 0.000 1.137 103 L HN 0.309 nan 8.230 nan 0.000 0.470 104 S N 0.666 116.333 115.700 -0.054 0.000 3.587 104 S HA -0.232 4.239 4.470 0.001 0.000 0.337 104 S C 1.344 175.903 174.600 -0.068 0.000 1.119 104 S CA 0.780 58.947 58.200 -0.055 0.000 0.976 104 S CB -1.446 61.722 63.200 -0.053 0.000 0.922 104 S HN 0.902 nan 8.310 nan 0.000 0.503 105 G N -1.936 106.822 108.800 -0.069 0.000 2.176 105 G HA2 -0.343 3.618 3.960 0.001 0.000 0.253 105 G HA3 -0.343 3.618 3.960 0.001 0.000 0.253 105 G C 0.701 175.530 174.900 -0.118 0.000 0.979 105 G CA 0.358 45.414 45.100 -0.073 0.000 0.641 105 G HN 0.942 nan 8.290 nan 0.000 0.530 106 V N 2.044 121.851 119.914 -0.179 0.000 2.358 106 V HA -0.119 4.001 4.120 0.001 0.000 0.246 106 V C 2.859 178.722 176.094 -0.385 0.000 1.047 106 V CA 2.818 64.902 62.300 -0.360 0.000 1.035 106 V CB -0.452 31.121 31.823 -0.416 0.000 0.658 106 V HN 0.702 nan 8.190 nan 0.000 0.452 107 D N 0.348 120.633 120.400 -0.191 0.000 2.104 107 D HA -0.172 4.469 4.640 0.001 0.000 0.194 107 D C 2.078 178.378 176.300 -0.001 0.000 0.994 107 D CA 1.877 55.838 54.000 -0.065 0.000 0.830 107 D CB -0.816 39.972 40.800 -0.021 0.000 0.959 107 D HN 0.418 nan 8.370 nan 0.000 0.452 108 S N 0.352 116.042 115.700 -0.017 0.000 2.359 108 S HA -0.126 4.344 4.470 0.001 0.000 0.224 108 S C 1.856 176.484 174.600 0.047 0.000 1.035 108 S CA 1.012 59.225 58.200 0.021 0.000 1.018 108 S CB -0.539 62.662 63.200 0.001 0.000 0.876 108 S HN 0.284 nan 8.310 nan 0.000 0.448 109 L N 0.750 121.980 121.223 0.012 0.000 2.017 109 L HA -0.068 4.273 4.340 0.001 0.000 0.208 109 L C 2.088 179.079 176.870 0.201 0.000 1.073 109 L CA 1.838 56.718 54.840 0.067 0.000 0.745 109 L CB -0.928 41.141 42.059 0.017 0.000 0.894 109 L HN 0.197 nan 8.230 nan 0.000 0.432 110 Y N -0.117 120.201 120.300 0.029 0.000 2.181 110 Y HA -0.140 4.411 4.550 0.001 0.000 0.288 110 Y C 2.911 178.838 175.900 0.044 0.000 1.146 110 Y CA 1.066 59.185 58.100 0.032 0.000 1.164 110 Y CB -1.284 37.194 38.460 0.030 0.000 0.982 110 Y HN 0.251 nan 8.280 nan 0.000 0.515 111 S N -0.124 115.716 115.700 0.233 0.000 2.419 111 S HA -0.116 4.354 4.470 0.001 0.000 0.233 111 S C 2.015 176.704 174.600 0.148 0.000 1.016 111 S CA 1.256 59.570 58.200 0.190 0.000 0.974 111 S CB -0.258 63.071 63.200 0.215 0.000 0.786 111 S HN 0.366 nan 8.310 nan 0.000 0.492 112 I N -0.729 119.918 120.570 0.129 0.000 2.729 112 I HA 0.062 4.233 4.170 0.001 0.000 0.256 112 I C 2.132 178.294 176.117 0.076 0.000 1.115 112 I CA 0.383 61.740 61.300 0.095 0.000 1.446 112 I CB -0.158 37.891 38.000 0.081 0.000 1.176 112 I HN 0.111 nan 8.210 nan 0.000 0.446 113 V N 0.675 120.641 119.914 0.086 0.000 2.719 113 V HA -0.062 4.058 4.120 0.001 0.000 0.252 113 V C 1.384 177.500 176.094 0.037 0.000 1.065 113 V CA 1.161 63.499 62.300 0.063 0.000 1.086 113 V CB -0.193 31.675 31.823 0.076 0.000 0.700 113 V HN 0.291 nan 8.190 nan 0.000 0.467 117 R N 0.152 120.646 120.500 -0.009 0.000 2.504 117 R HA 0.355 4.696 4.340 0.001 0.000 0.291 117 R C 1.084 177.379 176.300 -0.007 0.000 0.974 117 R CA 2.212 58.308 56.100 -0.007 0.000 1.077 117 R CB -0.640 29.655 30.300 -0.008 0.000 0.926 117 R HN 0.889 nan 8.270 nan 0.000 0.407 118 G N 3.823 112.619 108.800 -0.007 0.000 2.316 118 G HA2 -0.132 3.829 3.960 0.001 0.000 0.203 118 G HA3 -0.132 3.829 3.960 0.001 0.000 0.203 118 G C -0.309 174.585 174.900 -0.009 0.000 0.999 118 G CA -0.141 44.954 45.100 -0.009 0.000 0.649 118 G HN 0.491 nan 8.290 nan 0.000 0.489 119 I N 2.869 123.435 120.570 -0.007 0.000 2.595 119 I HA 0.340 4.511 4.170 0.001 0.000 0.276 119 I C -2.327 173.791 176.117 0.001 0.000 1.109 119 I CA -2.172 59.125 61.300 -0.006 0.000 1.084 119 I CB 1.021 39.017 38.000 -0.008 0.000 1.206 119 I HN 0.015 nan 8.210 nan 0.000 0.486 120 P HA 0.485 nan 4.420 nan 0.000 0.282 120 P C -0.731 176.579 177.300 0.016 0.000 1.249 120 P CA -0.401 62.704 63.100 0.009 0.000 0.806 120 P CB 2.465 34.170 31.700 0.008 0.000 0.984 121 V N 1.698 121.625 119.914 0.021 0.000 2.525 121 V HA 0.455 4.575 4.120 0.001 0.000 0.299 121 V C 0.703 176.814 176.094 0.028 0.000 1.034 121 V CA -0.663 61.655 62.300 0.029 0.000 0.863 121 V CB 1.766 33.610 31.823 0.036 0.000 0.999 121 V HN 0.829 nan 8.190 nan 0.000 0.423 122 G N 2.937 111.754 108.800 0.028 0.000 2.372 122 G HA2 0.446 4.406 3.960 0.001 0.000 0.286 122 G HA3 0.446 4.406 3.960 0.001 0.000 0.286 122 G C 0.039 174.955 174.900 0.026 0.000 1.153 122 G CA 0.043 45.158 45.100 0.025 0.000 0.985 122 G HN 0.591 nan 8.290 nan 0.000 0.429 123 T N 3.754 118.324 114.554 0.027 0.000 2.829 123 T HA 0.515 4.865 4.350 0.001 0.000 0.282 123 T C 0.183 174.896 174.700 0.021 0.000 0.990 123 T CA -0.546 61.571 62.100 0.029 0.000 1.028 123 T CB 1.516 70.406 68.868 0.038 0.000 0.951 123 T HN 0.102 nan 8.240 nan 0.000 0.460 124 L N 1.442 122.674 121.223 0.016 0.000 2.347 124 L HA 0.754 5.094 4.340 0.001 0.000 0.268 124 L C 0.929 177.800 176.870 0.002 0.000 1.019 124 L CA -1.105 53.739 54.840 0.006 0.000 0.806 124 L CB 0.572 42.630 42.059 -0.002 0.000 1.339 124 L HN 0.759 nan 8.230 nan 0.000 0.463 125 A N 0.311 123.126 122.820 -0.009 0.000 2.448 125 A HA 0.286 4.607 4.320 0.001 0.000 0.239 125 A C 0.287 177.855 177.584 -0.027 0.000 1.080 125 A CA -0.250 51.778 52.037 -0.016 0.000 0.779 125 A CB -0.317 18.668 19.000 -0.026 0.000 1.026 125 A HN 0.552 nan 8.150 nan 0.000 0.499 126 I N 1.773 122.324 120.570 -0.031 0.000 2.741 126 I HA 0.311 4.482 4.170 0.001 0.000 0.288 126 I C 1.305 177.383 176.117 -0.065 0.000 1.192 126 I CA 1.790 63.065 61.300 -0.042 0.000 1.426 126 I CB -0.697 37.276 38.000 -0.046 0.000 1.367 126 I HN 1.172 nan 8.210 nan 0.000 0.563 127 G N 5.731 114.489 108.800 -0.070 0.000 2.545 127 G HA2 -0.258 3.702 3.960 0.001 0.000 0.216 127 G HA3 -0.258 3.702 3.960 0.001 0.000 0.216 127 G C 0.542 175.347 174.900 -0.158 0.000 1.314 127 G CA 0.107 45.143 45.100 -0.107 0.000 0.906 127 G HN 0.820 nan 8.290 nan 0.000 0.563 128 K N -0.204 120.028 120.400 -0.280 0.000 2.147 128 K HA 0.243 4.563 4.320 0.001 0.000 0.205 128 K C 2.588 178.979 176.600 -0.349 0.000 1.049 128 K CA 2.255 58.250 56.287 -0.488 0.000 0.936 128 K CB -0.300 31.505 32.500 -1.159 0.000 0.722 128 K HN 1.276 nan 8.250 nan 0.000 0.446 129 A N 1.885 124.561 122.820 -0.240 0.000 1.902 129 A HA -0.038 4.282 4.320 0.001 0.000 0.217 129 A C 2.543 180.079 177.584 -0.080 0.000 1.181 129 A CA 1.719 53.676 52.037 -0.132 0.000 0.623 129 A CB -1.312 17.631 19.000 -0.095 0.000 0.818 129 A HN 0.548 nan 8.150 nan 0.000 0.443 130 G N -0.729 108.025 108.800 -0.076 0.000 2.408 130 G HA2 0.064 4.024 3.960 0.001 0.000 0.217 130 G HA3 0.064 4.024 3.960 0.001 0.000 0.217 130 G C 1.704 176.581 174.900 -0.039 0.000 1.150 130 G CA 1.330 46.404 45.100 -0.044 0.000 0.776 130 G HN 0.763 nan 8.290 nan 0.000 0.542 131 A N 1.305 124.095 122.820 -0.050 0.000 1.877 131 A HA 0.277 4.598 4.320 0.001 0.000 0.216 131 A C 2.826 180.397 177.584 -0.022 0.000 1.186 131 A CA 2.238 54.259 52.037 -0.026 0.000 0.620 131 A CB -0.856 18.141 19.000 -0.005 0.000 0.822 131 A HN 0.751 nan 8.150 nan 0.000 0.443 132 A N 0.071 122.887 122.820 -0.007 0.000 1.902 132 A HA -0.197 4.123 4.320 0.001 0.000 0.217 132 A C 1.904 179.460 177.584 -0.046 0.000 1.181 132 A CA 1.912 53.948 52.037 -0.002 0.000 0.623 132 A CB -0.618 18.413 19.000 0.051 0.000 0.818 132 A HN 0.523 nan 8.150 nan 0.000 0.443 133 N N 0.171 118.851 118.700 -0.033 0.000 2.331 133 N HA -0.008 4.732 4.740 0.001 0.000 0.180 133 N C 1.762 177.248 175.510 -0.041 0.000 1.019 133 N CA 1.272 54.301 53.050 -0.035 0.000 0.881 133 N CB -0.458 38.021 38.487 -0.014 0.000 0.972 133 N HN 0.464 nan 8.380 nan 0.000 0.435 134 A N 0.719 123.518 122.820 -0.035 0.000 1.930 134 A HA 0.061 4.381 4.320 0.001 0.000 0.217 134 A C 2.311 179.868 177.584 -0.046 0.000 1.175 134 A CA 1.704 53.725 52.037 -0.027 0.000 0.627 134 A CB -0.724 18.267 19.000 -0.015 0.000 0.815 134 A HN 0.282 nan 8.150 nan 0.000 0.443 135 A N -0.163 122.611 122.820 -0.076 0.000 1.902 135 A HA -0.032 4.289 4.320 0.001 0.000 0.217 135 A C 2.157 179.665 177.584 -0.128 0.000 1.181 135 A CA 1.473 53.443 52.037 -0.111 0.000 0.623 135 A CB -0.595 18.311 19.000 -0.156 0.000 0.818 135 A HN 0.466 nan 8.150 nan 0.000 0.443 136 L N -1.135 119.995 121.223 -0.154 0.000 2.046 136 L HA -0.162 4.178 4.340 0.001 0.000 0.208 136 L C 2.544 179.358 176.870 -0.094 0.000 1.077 136 L CA 1.093 55.825 54.840 -0.180 0.000 0.747 136 L CB -0.504 41.431 42.059 -0.207 0.000 0.896 136 L HN 0.454 nan 8.230 nan 0.000 0.432 137 L N 0.163 121.353 121.223 -0.055 0.000 2.056 137 L HA -0.121 4.219 4.340 0.001 0.000 0.207 137 L C 2.642 179.506 176.870 -0.009 0.000 1.078 137 L CA 1.982 56.809 54.840 -0.021 0.000 0.749 137 L CB -0.772 41.283 42.059 -0.007 0.000 0.901 137 L HN 0.143 nan 8.230 nan 0.000 0.433 138 A N -0.415 122.398 122.820 -0.011 0.000 1.908 138 A HA -0.156 4.165 4.320 0.001 0.000 0.218 138 A C 2.447 180.035 177.584 0.008 0.000 1.181 138 A CA 2.001 54.045 52.037 0.011 0.000 0.627 138 A CB -1.202 17.806 19.000 0.013 0.000 0.818 138 A HN 0.580 nan 8.150 nan 0.000 0.445 139 A N -0.904 121.899 122.820 -0.028 0.000 1.930 139 A HA -0.182 4.139 4.320 0.001 0.000 0.217 139 A C 2.103 179.679 177.584 -0.012 0.000 1.175 139 A CA 1.544 53.564 52.037 -0.030 0.000 0.627 139 A CB -0.528 18.423 19.000 -0.082 0.000 0.815 139 A HN 0.661 nan 8.150 nan 0.000 0.443 140 Q N -0.566 119.225 119.800 -0.015 0.000 2.124 140 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 140 Q C 1.989 178.003 176.000 0.023 0.000 0.977 140 Q CA 1.451 57.255 55.803 0.002 0.000 0.850 140 Q CB -0.323 28.415 28.738 0.000 0.000 0.901 140 Q HN 0.748 nan 8.270 nan 0.000 0.429 141 I N 0.559 121.150 120.570 0.036 0.000 2.142 141 I HA -0.306 3.864 4.170 0.001 0.000 0.240 141 I C 2.169 178.345 176.117 0.099 0.000 1.078 141 I CA 1.141 62.481 61.300 0.066 0.000 1.343 141 I CB -0.239 37.804 38.000 0.072 0.000 1.046 141 I HN 0.202 nan 8.210 nan 0.000 0.405 142 L N 0.476 121.751 121.223 0.087 0.000 2.079 142 L HA -0.211 4.130 4.340 0.001 0.000 0.210 142 L C 2.744 179.667 176.870 0.088 0.000 1.081 142 L CA 1.260 56.161 54.840 0.101 0.000 0.752 142 L CB -0.782 41.305 42.059 0.046 0.000 0.896 142 L HN 0.264 nan 8.230 nan 0.000 0.433 143 A N 0.056 122.904 122.820 0.047 0.000 2.125 143 A HA -0.124 4.196 4.320 0.001 0.000 0.219 143 A C 2.220 179.801 177.584 -0.005 0.000 1.156 143 A CA 0.985 53.036 52.037 0.024 0.000 0.671 143 A CB -0.616 18.392 19.000 0.013 0.000 0.794 143 A HN 0.396 nan 8.150 nan 0.000 0.459 144 L N -1.395 119.824 121.223 -0.007 0.000 2.189 144 L HA -0.181 4.159 4.340 0.001 0.000 0.214 144 L C 1.350 177.982 176.870 -0.396 0.000 1.097 144 L CA 1.069 55.823 54.840 -0.144 0.000 0.764 144 L CB -0.413 41.611 42.059 -0.058 0.000 0.900 144 L HN 0.523 nan 8.230 nan 0.000 0.436 145 H N -1.998 117.098 119.070 0.042 0.000 2.665 145 H HA 0.253 4.809 4.556 0.001 0.000 0.248 145 H C -0.733 174.615 175.328 0.034 0.000 1.175 145 H CA -0.072 56.002 56.048 0.042 0.000 0.952 145 H CB 0.717 30.515 29.762 0.061 0.000 1.883 145 H HN 0.079 nan 8.280 nan 0.000 0.623 146 D N 0.737 121.182 120.400 0.075 0.000 2.328 146 D HA 0.028 4.668 4.640 0.001 0.000 0.243 146 D C 1.030 177.345 176.300 0.024 0.000 1.324 146 D CA -0.217 53.813 54.000 0.050 0.000 0.966 146 D CB 1.287 42.114 40.800 0.044 0.000 1.324 146 D HN 0.034 nan 8.370 nan 0.000 0.549 147 T N 2.100 116.665 114.554 0.020 0.000 2.867 147 T HA -0.091 4.259 4.350 0.001 0.000 0.268 147 T C 1.308 176.018 174.700 0.016 0.000 1.057 147 T CA 1.596 63.703 62.100 0.012 0.000 1.136 147 T CB 0.239 69.113 68.868 0.010 0.000 0.874 147 T HN 0.400 nan 8.240 nan 0.000 0.466 148 E N 0.271 120.481 120.200 0.017 0.000 2.072 148 E HA -0.056 4.294 4.350 0.001 0.000 0.191 148 E C 2.112 178.726 176.600 0.023 0.000 0.985 148 E CA 1.002 57.412 56.400 0.017 0.000 0.801 148 E CB -0.237 29.470 29.700 0.012 0.000 0.750 148 E HN 0.318 nan 8.360 nan 0.000 0.452 149 L N 1.183 122.419 121.223 0.022 0.000 2.083 149 L HA -0.122 4.219 4.340 0.001 0.000 0.209 149 L C 2.208 179.096 176.870 0.030 0.000 1.083 149 L CA 1.909 56.763 54.840 0.024 0.000 0.752 149 L CB -0.599 41.470 42.059 0.016 0.000 0.899 149 L HN 0.042 nan 8.230 nan 0.000 0.433 150 A N -0.452 122.384 122.820 0.026 0.000 1.908 150 A HA -0.127 4.194 4.320 0.001 0.000 0.218 150 A C 2.346 179.960 177.584 0.050 0.000 1.181 150 A CA 1.704 53.759 52.037 0.030 0.000 0.627 150 A CB -1.600 17.409 19.000 0.016 0.000 0.818 150 A HN 0.541 nan 8.150 nan 0.000 0.445 151 G N -0.773 108.056 108.800 0.048 0.000 2.402 151 G HA2 -0.195 3.765 3.960 0.001 0.000 0.216 151 G HA3 -0.195 3.765 3.960 0.001 0.000 0.216 151 G C 1.750 176.712 174.900 0.103 0.000 1.162 151 G CA 0.788 45.926 45.100 0.064 0.000 0.777 151 G HN 0.575 nan 8.290 nan 0.000 0.539 152 R N -0.295 120.260 120.500 0.092 0.000 2.096 152 R HA 0.096 4.437 4.340 0.001 0.000 0.235 152 R C 2.571 178.990 176.300 0.199 0.000 1.127 152 R CA 0.719 56.902 56.100 0.137 0.000 0.968 152 R CB -0.421 29.934 30.300 0.092 0.000 0.861 152 R HN 0.322 nan 8.270 nan 0.000 0.440 153 L N 0.145 121.448 121.223 0.133 0.000 2.056 153 L HA -0.128 4.213 4.340 0.001 0.000 0.207 153 L C 2.694 179.688 176.870 0.206 0.000 1.078 153 L CA 1.164 56.091 54.840 0.145 0.000 0.749 153 L CB -0.525 41.571 42.059 0.060 0.000 0.901 153 L HN 0.221 nan 8.230 nan 0.000 0.433 154 A N -0.453 122.461 122.820 0.158 0.000 1.908 154 A HA -0.324 3.996 4.320 0.001 0.000 0.218 154 A C 2.125 179.809 177.584 0.166 0.000 1.181 154 A CA 2.161 54.281 52.037 0.139 0.000 0.627 154 A CB -0.901 18.161 19.000 0.103 0.000 0.818 154 A HN 0.563 nan 8.150 nan 0.000 0.445 155 H N -2.719 116.419 119.070 0.113 0.000 2.357 155 H HA -0.186 4.371 4.556 0.001 0.000 0.301 155 H C 1.792 177.195 175.328 0.125 0.000 1.082 155 H CA 2.061 58.166 56.048 0.096 0.000 1.342 155 H CB -0.398 29.416 29.762 0.086 0.000 1.389 155 H HN 0.660 nan 8.280 nan 0.000 0.511 156 W N 1.570 122.878 121.300 0.012 0.000 2.335 156 W HA -0.155 4.505 4.660 0.000 0.000 0.311 156 W C 2.418 178.890 176.519 -0.080 0.000 1.213 156 W CA 1.911 59.233 57.345 -0.038 0.000 1.274 156 W CB -0.039 29.443 29.460 0.037 0.000 1.148 156 W HN 0.063 nan 8.180 nan 0.000 0.498 157 R N -0.381 120.273 120.500 0.257 0.000 2.081 157 R HA -0.221 4.119 4.340 0.001 0.000 0.235 157 R C 2.117 178.364 176.300 -0.089 0.000 1.131 157 R CA 1.847 58.015 56.100 0.114 0.000 0.960 157 R CB -0.823 29.580 30.300 0.170 0.000 0.856 157 R HN 0.196 nan 8.270 nan 0.000 0.436 158 Q N 0.572 120.313 119.800 -0.100 0.000 2.124 158 Q HA -0.084 4.256 4.340 0.001 0.000 0.202 158 Q C 1.875 177.738 176.000 -0.229 0.000 0.977 158 Q CA 1.971 57.692 55.803 -0.136 0.000 0.850 158 Q CB -0.056 28.618 28.738 -0.107 0.000 0.901 158 Q HN 0.129 nan 8.270 nan 0.000 0.429 159 S N 0.166 115.642 115.700 -0.374 0.000 2.383 159 S HA -0.199 4.272 4.470 0.001 0.000 0.227 159 S C 1.733 176.114 174.600 -0.365 0.000 1.026 159 S CA 1.202 59.165 58.200 -0.395 0.000 0.981 159 S CB -0.331 62.565 63.200 -0.508 0.000 0.818 159 S HN 0.641 nan 8.310 nan 0.000 0.472 160 Q N 1.088 120.608 119.800 -0.466 0.000 2.084 160 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 160 Q C 1.772 177.638 176.000 -0.223 0.000 0.978 160 Q CA 1.781 57.339 55.803 -0.408 0.000 0.844 160 Q CB -0.506 27.902 28.738 -0.550 0.000 0.898 160 Q HN 0.401 nan 8.270 nan 0.000 0.426 161 T N 1.465 115.916 114.554 -0.172 0.000 2.674 161 T HA -0.138 4.212 4.350 0.001 0.000 0.265 161 T C 1.154 175.794 174.700 -0.100 0.000 1.039 161 T CA 1.474 63.511 62.100 -0.105 0.000 1.150 161 T CB -0.397 68.425 68.868 -0.076 0.000 0.864 161 T HN 0.398 nan 8.240 nan 0.000 0.427 162 D N 0.956 121.287 120.400 -0.117 0.000 2.178 162 D HA -0.085 4.556 4.640 0.001 0.000 0.201 162 D C 2.015 178.260 176.300 -0.091 0.000 0.980 162 D CA 0.713 54.657 54.000 -0.094 0.000 0.842 162 D CB -0.449 40.291 40.800 -0.100 0.000 0.948 162 D HN 0.260 nan 8.370 nan 0.000 0.472 163 D N 0.111 120.441 120.400 -0.117 0.000 2.123 163 D HA -0.112 4.529 4.640 0.001 0.000 0.196 163 D C 2.108 178.362 176.300 -0.076 0.000 0.992 163 D CA 0.525 54.464 54.000 -0.102 0.000 0.833 163 D CB 0.247 40.969 40.800 -0.131 0.000 0.954 163 D HN 0.029 nan 8.370 nan 0.000 0.455 164 V N 0.978 120.845 119.914 -0.077 0.000 2.307 164 V HA -0.194 3.926 4.120 0.001 0.000 0.245 164 V C 2.724 178.791 176.094 -0.045 0.000 1.045 164 V CA 0.974 63.240 62.300 -0.056 0.000 1.024 164 V CB -0.405 31.386 31.823 -0.053 0.000 0.651 164 V HN 0.216 nan 8.190 nan 0.000 0.449 165 L N -0.115 121.080 121.223 -0.046 0.000 2.141 165 L HA -0.144 4.196 4.340 0.001 0.000 0.209 165 L C 2.080 178.930 176.870 -0.033 0.000 1.094 165 L CA 1.223 56.041 54.840 -0.036 0.000 0.763 165 L CB -0.647 41.391 42.059 -0.036 0.000 0.908 165 L HN 0.334 nan 8.230 nan 0.000 0.437 166 D N 0.100 120.478 120.400 -0.038 0.000 2.348 166 D HA -0.066 4.575 4.640 0.001 0.000 0.216 166 D C 0.277 176.560 176.300 -0.028 0.000 0.970 166 D CA 0.825 54.805 54.000 -0.033 0.000 0.889 166 D CB -0.125 40.653 40.800 -0.037 0.000 0.912 166 D HN 0.384 nan 8.370 nan 0.000 0.524 167 N N 0.317 118.999 118.700 -0.030 0.000 2.723 167 N HA 0.120 4.861 4.740 0.001 0.000 0.290 167 N C -1.925 173.571 175.510 -0.023 0.000 1.882 167 N CA -0.687 52.348 53.050 -0.025 0.000 0.851 167 N CB 1.759 40.229 38.487 -0.028 0.000 1.234 167 N HN -0.019 nan 8.380 nan 0.000 0.491 168 P HA -0.071 nan 4.420 nan 0.000 0.225 168 P C -0.338 176.953 177.300 -0.015 0.000 1.156 168 P CA 1.084 64.173 63.100 -0.018 0.000 0.787 168 P CB 0.398 32.088 31.700 -0.016 0.000 0.802 169 D N 0.968 121.359 120.400 -0.014 0.000 2.373 169 D HA 0.129 4.770 4.640 0.001 0.000 0.227 169 D C -1.588 174.705 176.300 -0.012 0.000 1.091 169 D CA -2.372 51.620 54.000 -0.012 0.000 0.840 169 D CB 1.586 42.380 40.800 -0.011 0.000 1.060 169 D HN 0.019 nan 8.370 nan 0.000 0.502 170 P HA 0.041 nan 4.420 nan 0.000 0.241 170 P C 0.843 178.137 177.300 -0.010 0.000 1.191 170 P CA 0.247 63.340 63.100 -0.012 0.000 0.771 170 P CB 0.526 32.219 31.700 -0.012 0.000 0.929 171 R N -0.081 120.414 120.500 -0.009 0.000 2.240 171 R HA 0.102 4.442 4.340 0.001 0.000 0.203 171 R C 0.862 177.157 176.300 -0.008 0.000 1.011 171 R CA 0.448 56.543 56.100 -0.008 0.000 1.007 171 R CB 0.053 30.348 30.300 -0.007 0.000 0.911 171 R HN 0.399 nan 8.270 nan 0.000 0.468 172 E N 0.685 120.880 120.200 -0.009 0.000 2.250 172 E HA 0.121 4.472 4.350 0.001 0.000 0.269 172 E C -0.755 175.839 176.600 -0.010 0.000 1.018 172 E CA -0.593 55.802 56.400 -0.009 0.000 0.873 172 E CB 1.149 30.843 29.700 -0.010 0.000 1.134 172 E HN -0.063 nan 8.360 nan 0.000 0.403 173 E N 0.723 120.917 120.200 -0.009 0.000 2.301 173 E HA 0.340 4.690 4.350 0.001 0.000 0.275 173 E C -0.338 176.255 176.600 -0.012 0.000 1.030 173 E CA -0.329 56.066 56.400 -0.010 0.000 0.852 173 E CB 1.159 30.855 29.700 -0.008 0.000 1.060 173 E HN 0.543 nan 8.360 nan 0.000 0.401 174 A N 0.000 122.812 122.820 -0.013 0.000 2.254 174 A HA 0.000 4.320 4.320 0.001 0.000 0.244 174 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 174 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486